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 1bos_1_P DATA FIRST_RESID 4101 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 4101 T HA 0.000 nan 4.350 nan 0.000 0.000 4101 T C 0.000 174.690 174.700 -0.016 0.000 0.000 4101 T CA 0.000 62.094 62.100 -0.010 0.000 0.000 4101 T CB 0.000 68.862 68.868 -0.009 0.000 0.000 4102 P HA 0.339 nan 4.420 nan 0.000 0.271 4102 P C -0.683 176.596 177.300 -0.034 0.000 1.218 4102 P CA -0.270 62.817 63.100 -0.022 0.000 0.780 4102 P CB 0.539 32.229 31.700 -0.016 0.000 0.901 4103 D N 0.550 120.927 120.400 -0.039 0.000 2.423 4103 D HA -0.003 4.637 4.640 -0.000 0.000 0.238 4103 D C 0.938 177.202 176.300 -0.060 0.000 1.142 4103 D CA -0.059 53.907 54.000 -0.056 0.000 0.884 4103 D CB 0.552 41.321 40.800 -0.052 0.000 1.199 4103 D HN 0.396 nan 8.370 nan 0.000 0.438 4104 c N 1.644 120.193 118.600 -0.085 0.000 2.485 4104 c HA 0.370 4.940 4.570 -0.000 0.000 0.445 4104 c C -0.229 173.803 174.090 -0.096 0.000 1.404 4104 c CA 0.321 56.598 56.329 -0.086 0.000 2.577 4104 c CB 0.030 42.476 42.510 -0.106 0.000 2.780 4104 c HN 0.492 nan 8.230 nan 0.000 0.574 4105 V N 0.137 119.975 119.914 -0.128 0.000 3.049 4105 V HA 0.721 4.840 4.120 -0.000 0.000 0.309 4105 V C -0.823 175.193 176.094 -0.130 0.000 1.148 4105 V CA -0.141 62.086 62.300 -0.121 0.000 0.990 4105 V CB 1.151 32.891 31.823 -0.139 0.000 1.039 4105 V HN 0.318 nan 8.190 nan 0.000 0.430 4106 T N 1.476 115.968 114.554 -0.103 0.000 2.886 4106 T HA 0.954 5.304 4.350 -0.000 0.000 0.292 4106 T C 0.096 174.747 174.700 -0.082 0.000 1.012 4106 T CA 0.126 62.167 62.100 -0.097 0.000 0.982 4106 T CB 1.578 70.402 68.868 -0.073 0.000 1.018 4106 T HN 1.748 nan 8.240 nan 0.000 0.451 4107 G N 1.808 110.561 108.800 -0.078 0.000 2.317 4107 G HA2 0.378 4.338 3.960 -0.000 0.000 0.293 4107 G HA3 0.378 4.338 3.960 -0.000 0.000 0.293 4107 G C -1.949 172.920 174.900 -0.051 0.000 1.287 4107 G CA -0.939 44.126 45.100 -0.059 0.000 0.850 4107 G HN 0.613 nan 8.290 nan 0.000 0.515 4108 K N -0.270 120.109 120.400 -0.035 0.000 2.098 4108 K HA 0.575 4.895 4.320 -0.000 0.000 0.261 4108 K C -0.094 176.486 176.600 -0.033 0.000 0.987 4108 K CA -0.653 55.623 56.287 -0.018 0.000 0.916 4108 K CB 2.346 34.845 32.500 -0.002 0.000 1.039 4108 K HN 0.245 nan 8.250 nan 0.000 0.455 4109 V N 3.178 123.082 119.914 -0.016 0.000 2.521 4109 V HA -0.040 4.080 4.120 -0.000 0.000 0.286 4109 V C 1.329 177.403 176.094 -0.033 0.000 1.034 4109 V CA 0.507 62.784 62.300 -0.037 0.000 1.045 4109 V CB 0.592 32.424 31.823 0.014 0.000 0.974 4109 V HN 0.803 nan 8.190 nan 0.000 0.480 4110 E N 3.590 123.735 120.200 -0.092 0.000 2.042 4110 E HA 0.051 4.401 4.350 -0.000 0.000 0.189 4110 E C -0.401 176.240 176.600 0.069 0.000 0.974 4110 E CA 1.084 57.467 56.400 -0.028 0.000 0.806 4110 E CB 0.354 30.018 29.700 -0.060 0.000 0.769 4110 E HN 0.842 nan 8.360 nan 0.000 0.451 4111 Y N -1.680 118.617 120.300 -0.004 0.000 2.638 4111 Y HA 0.497 5.047 4.550 -0.000 0.000 0.335 4111 Y C -0.734 175.142 175.900 -0.039 0.000 1.155 4111 Y CA -1.407 56.687 58.100 -0.011 0.000 1.046 4111 Y CB 0.927 39.375 38.460 -0.019 0.000 1.303 4111 Y HN -0.200 nan 8.280 nan 0.000 0.460 4112 T N -0.548 114.097 114.554 0.151 0.000 2.924 4112 T HA 0.695 5.045 4.350 -0.000 0.000 0.291 4112 T C -1.329 173.320 174.700 -0.085 0.000 1.045 4112 T CA -1.012 61.029 62.100 -0.099 0.000 1.015 4112 T CB 2.409 71.203 68.868 -0.124 0.000 1.103 4112 T HN 0.904 nan 8.240 nan 0.000 0.496 4113 K N 0.948 121.148 120.400 -0.333 0.000 2.513 4113 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 4113 K C -1.978 174.493 176.600 -0.214 0.000 0.939 4113 K CA -0.877 55.322 56.287 -0.147 0.000 0.793 4113 K CB 2.238 34.737 32.500 -0.002 0.000 1.241 4113 K HN 0.762 nan 8.250 nan 0.000 0.431 4114 Y N 3.641 123.906 120.300 -0.058 0.000 2.316 4114 Y HA 0.296 4.846 4.550 -0.000 0.000 0.331 4114 Y C -0.355 175.576 175.900 0.051 0.000 1.083 4114 Y CA 0.001 58.163 58.100 0.103 0.000 1.206 4114 Y CB 0.823 39.374 38.460 0.150 0.000 1.195 4114 Y HN 0.591 nan 8.280 nan 0.000 0.497 4115 N N 3.576 122.148 118.700 -0.214 0.000 2.472 4115 N HA 0.057 4.797 4.740 -0.000 0.000 0.289 4115 N C 0.219 175.705 175.510 -0.040 0.000 1.156 4115 N CA -0.392 52.604 53.050 -0.089 0.000 0.940 4115 N CB 1.347 39.767 38.487 -0.112 0.000 1.200 4115 N HN 0.794 nan 8.380 nan 0.000 0.511 4116 D N -0.349 120.060 120.400 0.015 0.000 2.263 4116 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 4116 D C 0.113 176.441 176.300 0.045 0.000 0.971 4116 D CA 1.048 55.079 54.000 0.052 0.000 0.867 4116 D CB 0.137 40.957 40.800 0.033 0.000 0.929 4116 D HN 0.543 nan 8.370 nan 0.000 0.492 4117 D N -1.102 119.302 120.400 0.006 0.000 2.491 4117 D HA 0.020 4.660 4.640 -0.000 0.000 0.228 4117 D C -0.135 176.200 176.300 0.059 0.000 1.183 4117 D CA -0.134 53.888 54.000 0.037 0.000 0.827 4117 D CB -0.190 40.619 40.800 0.015 0.000 0.989 4117 D HN 0.020 nan 8.370 nan 0.000 0.494 4118 D N 0.098 120.476 120.400 -0.036 0.000 3.059 4118 D HA -0.169 4.471 4.640 -0.000 0.000 0.220 4118 D C 0.210 176.425 176.300 -0.141 0.000 1.169 4118 D CA 1.496 55.392 54.000 -0.173 0.000 0.902 4118 D CB -1.977 38.912 40.800 0.150 0.000 1.116 4118 D HN 0.589 nan 8.370 nan 0.000 0.417 4119 T N -2.539 111.965 114.554 -0.082 0.000 2.862 4119 T HA 0.601 4.951 4.350 -0.000 0.000 0.276 4119 T C -0.114 174.592 174.700 0.010 0.000 0.974 4119 T CA -0.801 61.340 62.100 0.069 0.000 0.966 4119 T CB 1.893 70.865 68.868 0.173 0.000 1.072 4119 T HN 0.042 nan 8.240 nan 0.000 0.538 4120 F N 0.278 120.213 119.950 -0.026 0.000 2.539 4120 F HA 0.519 5.046 4.527 0.000 0.000 0.318 4120 F C -0.332 175.545 175.800 0.128 0.000 1.135 4120 F CA -0.525 57.464 58.000 -0.018 0.000 0.915 4120 F CB 2.046 41.049 39.000 0.006 0.000 1.176 4120 F HN 0.730 nan 8.300 nan 0.000 0.440 4121 T N 5.029 119.497 114.554 -0.143 0.000 2.907 4121 T HA 0.659 5.009 4.350 -0.000 0.000 0.284 4121 T C -1.190 173.431 174.700 -0.132 0.000 1.004 4121 T CA -0.500 61.599 62.100 -0.001 0.000 1.063 4121 T CB 1.735 70.624 68.868 0.036 0.000 0.992 4121 T HN 0.428 nan 8.240 nan 0.000 0.483 4122 V N 2.468 122.377 119.914 -0.008 0.000 2.876 4122 V HA 0.698 4.817 4.120 -0.000 0.000 0.312 4122 V C -1.073 174.866 176.094 -0.259 0.000 1.085 4122 V CA -0.908 61.322 62.300 -0.116 0.000 0.945 4122 V CB 2.327 34.177 31.823 0.044 0.000 1.017 4122 V HN 0.793 nan 8.190 nan 0.000 0.428 4123 K N 4.151 124.262 120.400 -0.481 0.000 2.450 4123 K HA 0.763 5.083 4.320 -0.000 0.000 0.257 4123 K C -1.880 174.517 176.600 -0.337 0.000 0.953 4123 K CA -0.289 55.692 56.287 -0.511 0.000 0.844 4123 K CB 1.712 33.613 32.500 -0.999 0.000 1.103 4123 K HN 0.409 nan 8.250 nan 0.000 0.429 4124 V N 4.398 124.171 119.914 -0.236 0.000 2.638 4124 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 4124 V C 0.809 176.819 176.094 -0.141 0.000 1.052 4124 V CA 0.117 62.309 62.300 -0.180 0.000 0.885 4124 V CB 1.011 32.713 31.823 -0.202 0.000 0.999 4124 V HN 1.053 nan 8.190 nan 0.000 0.424 4125 G N 4.356 113.094 108.800 -0.103 0.000 2.596 4125 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.304 4125 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.304 4125 G C 0.471 175.334 174.900 -0.062 0.000 1.189 4125 G CA 0.708 45.763 45.100 -0.073 0.000 0.986 4125 G HN 1.030 nan 8.290 nan 0.000 0.548 4126 D N 0.574 120.943 120.400 -0.052 0.000 2.431 4126 D HA 0.218 4.858 4.640 -0.000 0.000 0.213 4126 D C 0.292 176.574 176.300 -0.030 0.000 1.130 4126 D CA 0.216 54.197 54.000 -0.031 0.000 0.834 4126 D CB 0.339 41.129 40.800 -0.016 0.000 0.985 4126 D HN 0.321 nan 8.370 nan 0.000 0.504 4127 K N 0.957 121.321 120.400 -0.059 0.000 2.207 4127 K HA 0.382 4.701 4.320 -0.000 0.000 0.255 4127 K C -0.553 176.003 176.600 -0.074 0.000 0.941 4127 K CA -0.522 55.734 56.287 -0.051 0.000 0.825 4127 K CB 2.603 35.060 32.500 -0.071 0.000 1.119 4127 K HN 0.082 nan 8.250 nan 0.000 0.430 4128 E N 3.439 123.623 120.200 -0.026 0.000 2.145 4128 E HA 0.393 4.743 4.350 -0.000 0.000 0.270 4128 E C -0.984 175.639 176.600 0.039 0.000 0.906 4128 E CA -0.409 55.980 56.400 -0.019 0.000 0.761 4128 E CB 0.749 30.476 29.700 0.045 0.000 1.116 4128 E HN 0.379 nan 8.360 nan 0.000 0.408 4129 L N 3.780 125.037 121.223 0.057 0.000 2.283 4129 L HA 0.651 4.991 4.340 -0.000 0.000 0.259 4129 L C -0.642 176.457 176.870 0.381 0.000 1.027 4129 L CA -1.206 53.743 54.840 0.181 0.000 0.828 4129 L CB 1.303 43.395 42.059 0.056 0.000 1.380 4129 L HN 0.513 nan 8.230 nan 0.000 0.425 4130 F N -1.598 118.507 119.950 0.258 0.000 2.603 4130 F HA 0.862 5.388 4.527 -0.000 0.000 0.317 4130 F C -0.570 175.152 175.800 -0.131 0.000 1.066 4130 F CA -0.769 57.312 58.000 0.136 0.000 0.941 4130 F CB 1.920 40.946 39.000 0.043 0.000 1.291 4130 F HN 0.332 nan 8.300 nan 0.000 0.472 4131 T N 0.864 115.188 114.554 -0.384 0.000 2.909 4131 T HA 0.322 4.672 4.350 -0.000 0.000 0.299 4131 T C -0.171 174.469 174.700 -0.101 0.000 1.073 4131 T CA -0.544 61.141 62.100 -0.691 0.000 0.999 4131 T CB 1.088 69.332 68.868 -1.039 0.000 1.098 4131 T HN 0.910 nan 8.240 nan 0.000 0.477 4132 N N 2.465 121.113 118.700 -0.087 0.000 2.236 4132 N HA 0.054 4.793 4.740 -0.000 0.000 0.196 4132 N C -0.134 175.430 175.510 0.090 0.000 1.114 4132 N CA -0.334 52.781 53.050 0.108 0.000 0.859 4132 N CB 0.178 38.734 38.487 0.115 0.000 0.982 4132 N HN 0.293 nan 8.380 nan 0.000 0.493 4133 R N 0.938 121.442 120.500 0.007 0.000 2.248 4133 R HA 0.060 4.400 4.340 -0.000 0.000 0.337 4133 R C 0.251 176.663 176.300 0.186 0.000 1.085 4133 R CA -0.488 55.630 56.100 0.030 0.000 0.934 4133 R CB -0.356 29.924 30.300 -0.033 0.000 1.034 4133 R HN 0.236 nan 8.270 nan 0.000 0.465 4134 W N 1.800 123.072 121.300 -0.047 0.000 2.350 4134 W HA -0.106 4.554 4.660 -0.001 0.000 0.289 4134 W C 1.297 177.778 176.519 -0.063 0.000 1.215 4134 W CA 0.333 57.650 57.345 -0.047 0.000 1.236 4134 W CB -0.599 28.853 29.460 -0.014 0.000 1.130 4134 W HN 0.492 nan 8.180 nan 0.000 0.541 4135 N N 0.166 118.965 118.700 0.165 0.000 2.272 4135 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 4135 N C 1.714 177.249 175.510 0.041 0.000 1.014 4135 N CA 1.169 54.268 53.050 0.081 0.000 0.870 4135 N CB -0.845 37.678 38.487 0.060 0.000 0.975 4135 N HN 0.212 nan 8.380 nan 0.000 0.433 4136 L N 0.659 121.908 121.223 0.044 0.000 2.492 4136 L HA -0.016 4.323 4.340 -0.000 0.000 0.223 4136 L C 2.104 178.941 176.870 -0.056 0.000 1.132 4136 L CA 0.320 55.200 54.840 0.067 0.000 0.850 4136 L CB -0.113 42.018 42.059 0.120 0.000 0.966 4136 L HN 0.161 nan 8.230 nan 0.000 0.454 4137 Q N -0.215 119.428 119.800 -0.261 0.000 2.020 4137 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 4137 Q C 2.406 178.158 176.000 -0.413 0.000 0.982 4137 Q CA 2.113 57.475 55.803 -0.736 0.000 0.838 4137 Q CB -0.157 28.137 28.738 -0.740 0.000 0.899 4137 Q HN 0.569 nan 8.270 nan 0.000 0.423 4138 S N 0.566 116.148 115.700 -0.198 0.000 2.428 4138 S HA -0.019 4.451 4.470 -0.000 0.000 0.230 4138 S C 1.993 176.557 174.600 -0.059 0.000 1.014 4138 S CA 0.484 58.624 58.200 -0.100 0.000 0.957 4138 S CB -0.357 62.797 63.200 -0.076 0.000 0.784 4138 S HN 0.219 nan 8.310 nan 0.000 0.499 4139 L N 0.725 121.913 121.223 -0.059 0.000 2.027 4139 L HA -0.018 4.322 4.340 -0.000 0.000 0.206 4139 L C 2.600 179.489 176.870 0.031 0.000 1.074 4139 L CA 1.227 56.002 54.840 -0.108 0.000 0.745 4139 L CB -0.742 41.238 42.059 -0.132 0.000 0.898 4139 L HN 0.299 nan 8.230 nan 0.000 0.433 4140 L N -0.602 120.748 121.223 0.212 0.000 2.093 4140 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 4140 L C 2.551 179.584 176.870 0.272 0.000 1.085 4140 L CA 0.779 55.830 54.840 0.352 0.000 0.755 4140 L CB -0.355 41.982 42.059 0.462 0.000 0.904 4140 L HN 0.232 nan 8.230 nan 0.000 0.435 4141 L N -0.897 120.460 121.223 0.222 0.000 2.093 4141 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 4141 L C 2.568 179.507 176.870 0.114 0.000 1.085 4141 L CA 1.526 56.486 54.840 0.201 0.000 0.755 4141 L CB -0.278 41.891 42.059 0.183 0.000 0.904 4141 L HN 0.083 nan 8.230 nan 0.000 0.435 4142 S N -0.182 115.553 115.700 0.058 0.000 2.382 4142 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 4142 S C 2.121 176.746 174.600 0.042 0.000 1.027 4142 S CA 1.045 59.258 58.200 0.021 0.000 0.991 4142 S CB -0.593 62.583 63.200 -0.039 0.000 0.823 4142 S HN 0.645 nan 8.310 nan 0.000 0.469 4143 A N 1.295 124.164 122.820 0.081 0.000 1.940 4143 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 4143 A C 2.128 179.783 177.584 0.119 0.000 1.176 4143 A CA 1.760 53.882 52.037 0.142 0.000 0.631 4143 A CB -0.662 18.531 19.000 0.321 0.000 0.814 4143 A HN 0.567 nan 8.150 nan 0.000 0.446 4144 Q N -0.399 119.475 119.800 0.123 0.000 1.990 4144 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 4144 Q C 2.040 178.085 176.000 0.076 0.000 0.980 4144 Q CA 1.664 57.527 55.803 0.099 0.000 0.832 4144 Q CB -0.241 28.568 28.738 0.119 0.000 0.897 4144 Q HN 0.680 nan 8.270 nan 0.000 0.427 4145 I N 0.825 121.438 120.570 0.071 0.000 2.208 4145 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 4145 I C 2.207 178.349 176.117 0.041 0.000 1.097 4145 I CA 1.777 63.108 61.300 0.052 0.000 1.363 4145 I CB -0.334 37.693 38.000 0.045 0.000 1.051 4145 I HN 0.411 nan 8.210 nan 0.000 0.413 4146 T N -1.910 112.668 114.554 0.040 0.000 3.144 4146 T HA 0.296 4.645 4.350 -0.000 0.000 0.249 4146 T C 1.338 176.060 174.700 0.036 0.000 1.089 4146 T CA 0.273 62.392 62.100 0.031 0.000 0.989 4146 T CB 0.146 69.028 68.868 0.022 0.000 0.992 4146 T HN 0.562 nan 8.240 nan 0.000 0.540 4147 G N 1.922 110.749 108.800 0.044 0.000 2.221 4147 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.265 4147 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.265 4147 G C 0.006 174.933 174.900 0.045 0.000 1.041 4147 G CA 0.266 45.390 45.100 0.040 0.000 0.807 4147 G HN 0.604 nan 8.290 nan 0.000 0.502 4148 M N 0.264 119.903 119.600 0.066 0.000 2.226 4148 M HA 0.315 4.795 4.480 -0.000 0.000 0.324 4148 M C 0.805 177.143 176.300 0.064 0.000 1.112 4148 M CA 0.414 55.762 55.300 0.080 0.000 1.176 4148 M CB 0.500 33.182 32.600 0.137 0.000 1.430 4148 M HN 0.117 nan 8.290 nan 0.000 0.462 4149 T N 2.245 116.827 114.554 0.047 0.000 2.771 4149 T HA 0.486 4.835 4.350 -0.000 0.000 0.291 4149 T C -0.325 174.370 174.700 -0.008 0.000 0.954 4149 T CA -0.799 61.308 62.100 0.010 0.000 1.045 4149 T CB 0.510 69.378 68.868 0.001 0.000 0.917 4149 T HN 0.531 nan 8.240 nan 0.000 0.484 4150 V N 1.195 121.072 119.914 -0.063 0.000 2.715 4150 V HA 0.838 4.958 4.120 -0.000 0.000 0.310 4150 V C -0.200 175.784 176.094 -0.184 0.000 1.054 4150 V CA -0.726 61.477 62.300 -0.162 0.000 0.928 4150 V CB 2.005 33.691 31.823 -0.229 0.000 1.007 4150 V HN 0.761 nan 8.190 nan 0.000 0.437 4151 T N 5.174 119.597 114.554 -0.219 0.000 2.786 4151 T HA 0.650 5.000 4.350 -0.000 0.000 0.283 4151 T C -0.306 174.247 174.700 -0.244 0.000 0.992 4151 T CA -0.060 61.926 62.100 -0.190 0.000 0.954 4151 T CB 0.899 69.687 68.868 -0.133 0.000 0.934 4151 T HN 0.640 nan 8.240 nan 0.000 0.440 4152 I N 3.460 123.869 120.570 -0.269 0.000 2.359 4152 I HA 0.374 4.544 4.170 -0.000 0.000 0.294 4152 I C 0.186 176.183 176.117 -0.199 0.000 0.987 4152 I CA -0.760 60.346 61.300 -0.322 0.000 1.225 4152 I CB 1.367 39.036 38.000 -0.552 0.000 1.366 4152 I HN 0.318 nan 8.210 nan 0.000 0.466 4153 K N 4.240 124.567 120.400 -0.122 0.000 2.265 4153 K HA 0.626 4.946 4.320 -0.000 0.000 0.267 4153 K C -0.564 176.016 176.600 -0.033 0.000 0.994 4153 K CA -0.426 55.820 56.287 -0.068 0.000 0.860 4153 K CB 1.952 34.425 32.500 -0.045 0.000 1.099 4153 K HN 0.528 nan 8.250 nan 0.000 0.448 4154 T N 1.090 115.621 114.554 -0.038 0.000 2.957 4154 T HA 0.175 4.525 4.350 -0.000 0.000 0.336 4154 T C -0.317 174.367 174.700 -0.026 0.000 1.462 4154 T CA -0.687 61.400 62.100 -0.021 0.000 1.073 4154 T CB 1.065 69.924 68.868 -0.014 0.000 1.319 4154 T HN 0.649 nan 8.240 nan 0.000 0.485 4155 N N 1.304 119.997 118.700 -0.012 0.000 2.416 4155 N HA 0.219 4.959 4.740 -0.000 0.000 0.177 4155 N C 0.933 176.452 175.510 0.015 0.000 1.036 4155 N CA 0.448 53.501 53.050 0.004 0.000 0.901 4155 N CB 0.239 38.735 38.487 0.016 0.000 0.976 4155 N HN 0.601 nan 8.380 nan 0.000 0.444 4156 A N 0.556 123.360 122.820 -0.026 0.000 3.168 4156 A HA 0.174 4.494 4.320 -0.000 0.000 0.260 4156 A C 0.020 177.437 177.584 -0.278 0.000 1.598 4156 A CA -0.348 51.632 52.037 -0.096 0.000 1.285 4156 A CB -0.667 18.258 19.000 -0.126 0.000 1.149 4156 A HN 0.400 nan 8.150 nan 0.000 0.630 4157 c N 2.998 121.542 118.600 -0.094 0.000 2.896 4157 c HA 0.512 5.082 4.570 -0.000 0.000 0.499 4157 c C 0.208 174.288 174.090 -0.018 0.000 1.022 4157 c CA -0.159 56.118 56.329 -0.088 0.000 1.127 4157 c CB -2.635 39.856 42.510 -0.031 0.000 1.452 4157 c HN 0.841 nan 8.230 nan 0.000 0.580 4158 H N 0.415 119.497 119.070 0.020 0.000 3.014 4158 H HA 0.440 4.996 4.556 -0.000 0.000 0.337 4158 H C -0.755 174.598 175.328 0.042 0.000 1.320 4158 H CA -0.966 55.097 56.048 0.025 0.000 1.128 4158 H CB -0.106 29.674 29.762 0.030 0.000 1.862 4158 H HN 0.137 nan 8.280 nan 0.000 0.536 4159 N N 0.516 119.331 118.700 0.191 0.000 2.412 4159 N HA 0.249 4.989 4.740 -0.000 0.000 0.258 4159 N C 1.208 176.852 175.510 0.223 0.000 1.236 4159 N CA 2.031 55.169 53.050 0.147 0.000 0.882 4159 N CB 0.859 39.416 38.487 0.116 0.000 1.066 4159 N HN 1.111 nan 8.380 nan 0.000 0.465 4160 G N 0.815 109.720 108.800 0.176 0.000 2.176 4160 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 4160 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 4160 G C 0.543 175.619 174.900 0.292 0.000 0.979 4160 G CA 0.093 45.330 45.100 0.229 0.000 0.641 4160 G HN 0.866 nan 8.290 nan 0.000 0.530 4161 G N 0.163 108.986 108.800 0.038 0.000 2.569 4161 G HA2 0.646 4.605 3.960 -0.000 0.000 0.249 4161 G HA3 0.646 4.605 3.960 -0.000 0.000 0.249 4161 G C 0.633 175.536 174.900 0.006 0.000 1.216 4161 G CA 0.521 45.535 45.100 -0.142 0.000 0.845 4161 G HN 1.213 nan 8.290 nan 0.000 0.568 4162 G N -0.909 107.785 108.800 -0.177 0.000 2.437 4162 G HA2 0.729 4.688 3.960 -0.000 0.000 0.319 4162 G HA3 0.729 4.688 3.960 -0.000 0.000 0.319 4162 G C -0.856 173.876 174.900 -0.279 0.000 1.158 4162 G CA -0.594 44.074 45.100 -0.720 0.000 0.899 4162 G HN 0.961 nan 8.290 nan 0.000 0.502 4163 F N -1.405 118.275 119.950 -0.451 0.000 2.685 4163 F HA 0.721 5.247 4.527 -0.000 0.000 0.315 4163 F C 0.464 176.148 175.800 -0.193 0.000 1.126 4163 F CA -0.651 57.200 58.000 -0.250 0.000 0.950 4163 F CB 1.830 40.713 39.000 -0.195 0.000 1.360 4163 F HN 0.524 nan 8.300 nan 0.000 0.469 4164 S N -2.123 113.553 115.700 -0.040 0.000 2.617 4164 S HA 0.305 4.775 4.470 -0.000 0.000 0.278 4164 S C -0.475 174.175 174.600 0.084 0.000 1.082 4164 S CA -0.291 57.849 58.200 -0.100 0.000 1.228 4164 S CB -0.297 62.840 63.200 -0.106 0.000 1.130 4164 S HN 0.666 nan 8.310 nan 0.000 0.621 4165 E N 1.648 121.929 120.200 0.135 0.000 2.174 4165 E HA 0.615 4.965 4.350 -0.000 0.000 0.282 4165 E C -1.392 175.238 176.600 0.050 0.000 0.992 4165 E CA -0.574 55.872 56.400 0.076 0.000 0.803 4165 E CB 2.005 31.722 29.700 0.028 0.000 1.090 4165 E HN 0.200 nan 8.360 nan 0.000 0.396 4166 V N 4.606 124.497 119.914 -0.039 0.000 2.760 4166 V HA 0.413 4.533 4.120 -0.000 0.000 0.309 4166 V C -0.363 175.514 176.094 -0.360 0.000 1.077 4166 V CA -0.755 61.390 62.300 -0.259 0.000 0.910 4166 V CB 1.770 33.343 31.823 -0.417 0.000 1.008 4166 V HN 0.587 nan 8.190 nan 0.000 0.424 4167 I N 3.895 124.241 120.570 -0.374 0.000 2.377 4167 I HA 0.508 4.678 4.170 -0.000 0.000 0.293 4167 I C -1.175 174.733 176.117 -0.349 0.000 0.987 4167 I CA -0.281 60.876 61.300 -0.239 0.000 1.185 4167 I CB 1.598 39.530 38.000 -0.113 0.000 1.341 4167 I HN 0.453 nan 8.210 nan 0.000 0.455 4168 F N 5.641 125.595 119.950 0.005 0.000 2.347 4168 F HA 0.519 5.046 4.527 0.000 0.000 0.366 4168 F C 0.542 176.343 175.800 0.002 0.000 1.107 4168 F CA -0.588 57.416 58.000 0.006 0.000 1.058 4168 F CB 0.793 39.801 39.000 0.014 0.000 1.236 4168 F HN 0.308 nan 8.300 nan 0.000 0.456 4169 R N 0.000 120.579 120.500 0.131 0.000 2.786 4169 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 4169 R CA 0.000 56.149 56.100 0.082 0.000 0.921 4169 R CB 0.000 30.321 30.300 0.034 0.000 0.687 4169 R HN 0.000 nan 8.270 nan 0.000 0.535