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 2ba2_1_B DATA FIRST_RESID 106 DATA SEQUENCE TRYVTHKQLD EKLKNFVTKT EFKEFQTVVM ESFAVQNQNI DAQGEQIKEL DATA SEQUENCE QVEQKAQGKT LQLILEALQG INKRLDNLES 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 106 T HA 0.000 nan 4.350 nan 0.000 0.228 106 T C 0.000 174.629 174.700 -0.118 0.000 1.109 106 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 106 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 107 R N -0.741 119.610 120.500 -0.248 0.000 2.419 107 R HA 0.273 4.633 4.340 0.033 0.000 0.235 107 R C -0.498 175.604 176.300 -0.331 0.000 0.899 107 R CA -0.059 55.849 56.100 -0.320 0.000 1.048 107 R CB 0.548 30.581 30.300 -0.446 0.000 1.182 107 R HN 0.396 nan 8.270 nan 0.000 0.544 108 Y N 0.564 120.846 120.300 -0.029 0.000 2.320 108 Y HA 0.255 4.824 4.550 0.032 0.000 0.324 108 Y C 0.553 176.421 175.900 -0.053 0.000 1.190 108 Y CA -1.454 56.621 58.100 -0.042 0.000 1.215 108 Y CB 1.037 39.470 38.460 -0.046 0.000 1.221 108 Y HN -0.333 nan 8.280 nan 0.000 0.486 109 V N 3.240 123.221 119.914 0.113 0.000 2.488 109 V HA 0.195 4.334 4.120 0.033 0.000 0.277 109 V C 0.389 176.451 176.094 -0.054 0.000 1.046 109 V CA -0.746 61.565 62.300 0.018 0.000 0.986 109 V CB 0.465 32.289 31.823 0.001 0.000 0.989 109 V HN 0.923 nan 8.190 nan 0.000 0.475 110 T N 1.428 115.948 114.554 -0.057 0.000 2.899 110 T HA 0.248 4.618 4.350 0.033 0.000 0.284 110 T C 1.204 175.832 174.700 -0.120 0.000 1.004 110 T CA -0.451 61.577 62.100 -0.121 0.000 1.043 110 T CB 0.808 69.657 68.868 -0.031 0.000 1.013 110 T HN 0.616 nan 8.240 nan 0.000 0.518 111 H N 0.812 119.892 119.070 0.016 0.000 2.352 111 H HA -0.073 4.503 4.556 0.032 0.000 0.299 111 H C 2.188 177.524 175.328 0.014 0.000 1.097 111 H CA 1.783 57.838 56.048 0.011 0.000 1.311 111 H CB -0.100 29.666 29.762 0.007 0.000 1.377 111 H HN 0.593 nan 8.280 nan 0.000 0.504 112 K N 1.759 122.236 120.400 0.128 0.000 2.057 112 K HA -0.139 4.201 4.320 0.033 0.000 0.206 112 K C 1.929 178.562 176.600 0.054 0.000 1.050 112 K CA 1.208 57.542 56.287 0.079 0.000 0.935 112 K CB -0.105 32.432 32.500 0.061 0.000 0.715 112 K HN 0.421 nan 8.250 nan 0.000 0.439 113 Q N 0.466 120.289 119.800 0.038 0.000 2.096 113 Q HA -0.177 4.183 4.340 0.033 0.000 0.204 113 Q C 2.174 178.196 176.000 0.035 0.000 0.982 113 Q CA 1.538 57.359 55.803 0.030 0.000 0.850 113 Q CB -0.222 28.526 28.738 0.017 0.000 0.901 113 Q HN 0.199 nan 8.270 nan 0.000 0.422 114 L N 1.478 122.721 121.223 0.032 0.000 1.989 114 L HA -0.218 4.142 4.340 0.033 0.000 0.211 114 L C 1.437 178.334 176.870 0.045 0.000 1.071 114 L CA 2.056 56.914 54.840 0.030 0.000 0.749 114 L CB -0.607 41.470 42.059 0.030 0.000 0.890 114 L HN 0.111 nan 8.230 nan 0.000 0.431 115 D N -0.443 119.991 120.400 0.055 0.000 2.116 115 D HA -0.226 4.434 4.640 0.033 0.000 0.193 115 D C 2.126 178.461 176.300 0.059 0.000 0.998 115 D CA 1.394 55.427 54.000 0.055 0.000 0.836 115 D CB -0.300 40.533 40.800 0.054 0.000 0.951 115 D HN 0.449 nan 8.370 nan 0.000 0.449 116 E N 0.922 121.155 120.200 0.054 0.000 2.085 116 E HA -0.191 4.178 4.350 0.033 0.000 0.194 116 E C 1.762 178.406 176.600 0.073 0.000 0.994 116 E CA 1.031 57.463 56.400 0.053 0.000 0.801 116 E CB 0.137 29.863 29.700 0.043 0.000 0.743 116 E HN 0.120 nan 8.360 nan 0.000 0.453 117 K N 0.345 120.797 120.400 0.085 0.000 2.057 117 K HA -0.058 4.282 4.320 0.033 0.000 0.206 117 K C 2.146 178.888 176.600 0.237 0.000 1.050 117 K CA 0.369 56.738 56.287 0.136 0.000 0.935 117 K CB -0.406 32.161 32.500 0.111 0.000 0.715 117 K HN 0.223 nan 8.250 nan 0.000 0.439 118 L N 1.221 122.548 121.223 0.173 0.000 2.362 118 L HA -0.105 4.254 4.340 0.033 0.000 0.219 118 L C 1.868 178.884 176.870 0.244 0.000 1.134 118 L CA 1.137 56.111 54.840 0.223 0.000 0.807 118 L CB -0.689 41.414 42.059 0.073 0.000 0.927 118 L HN 0.039 nan 8.230 nan 0.000 0.447 119 K N 1.175 121.666 120.400 0.152 0.000 2.280 119 K HA -0.142 4.197 4.320 0.033 0.000 0.202 119 K C 1.381 178.021 176.600 0.067 0.000 1.047 119 K CA 0.880 57.224 56.287 0.094 0.000 0.942 119 K CB -0.231 32.303 32.500 0.058 0.000 0.739 119 K HN 0.553 nan 8.250 nan 0.000 0.457 120 N N -0.980 117.760 118.700 0.067 0.000 2.322 120 N HA 0.054 4.813 4.740 0.033 0.000 0.194 120 N C -0.609 174.693 175.510 -0.347 0.000 1.126 120 N CA 0.022 52.996 53.050 -0.127 0.000 0.845 120 N CB 0.088 38.460 38.487 -0.192 0.000 0.976 120 N HN -0.101 nan 8.380 nan 0.000 0.475 121 F N -0.290 119.654 119.950 -0.009 0.000 2.522 121 F HA 0.419 4.962 4.527 0.027 0.000 0.324 121 F C 0.259 176.053 175.800 -0.010 0.000 1.077 121 F CA -1.541 56.450 58.000 -0.015 0.000 0.944 121 F CB 1.444 40.434 39.000 -0.017 0.000 1.175 121 F HN -0.243 nan 8.300 nan 0.000 0.468 122 V N 3.146 123.138 119.914 0.131 0.000 2.555 122 V HA 0.282 4.422 4.120 0.033 0.000 0.286 122 V C 0.221 176.381 176.094 0.110 0.000 1.044 122 V CA -0.286 62.069 62.300 0.091 0.000 1.026 122 V CB 0.870 32.732 31.823 0.065 0.000 0.981 122 V HN 0.905 nan 8.190 nan 0.000 0.480 123 T N 4.103 118.722 114.554 0.108 0.000 2.860 123 T HA 0.225 4.594 4.350 0.033 0.000 0.299 123 T C 1.098 175.883 174.700 0.141 0.000 1.045 123 T CA -0.457 61.705 62.100 0.103 0.000 1.071 123 T CB 0.938 69.859 68.868 0.088 0.000 0.985 123 T HN 0.658 nan 8.240 nan 0.000 0.537 124 K N 0.824 121.300 120.400 0.127 0.000 2.057 124 K HA -0.124 4.216 4.320 0.033 0.000 0.207 124 K C 2.599 179.325 176.600 0.210 0.000 1.049 124 K CA 2.154 58.552 56.287 0.185 0.000 0.931 124 K CB -1.245 31.330 32.500 0.125 0.000 0.714 124 K HN 0.961 nan 8.250 nan 0.000 0.440 125 T N -1.284 113.351 114.554 0.136 0.000 2.684 125 T HA -0.132 4.238 4.350 0.033 0.000 0.267 125 T C 1.778 176.550 174.700 0.120 0.000 1.036 125 T CA 1.356 63.520 62.100 0.107 0.000 1.148 125 T CB -0.263 68.650 68.868 0.074 0.000 0.863 125 T HN 0.322 nan 8.240 nan 0.000 0.436 126 E N 0.285 120.566 120.200 0.135 0.000 2.051 126 E HA -0.054 4.315 4.350 0.033 0.000 0.192 126 E C 1.833 178.553 176.600 0.200 0.000 0.991 126 E CA 1.288 57.769 56.400 0.136 0.000 0.799 126 E CB -0.329 29.443 29.700 0.119 0.000 0.748 126 E HN 0.565 nan 8.360 nan 0.000 0.449 127 F N 2.048 122.054 119.950 0.093 0.000 2.102 127 F HA -0.170 4.369 4.527 0.020 0.000 0.298 127 F C 2.019 177.907 175.800 0.146 0.000 1.105 127 F CA 1.326 59.405 58.000 0.132 0.000 1.239 127 F CB 0.079 39.139 39.000 0.100 0.000 0.991 127 F HN -0.221 nan 8.300 nan 0.000 0.474 128 K N 0.699 121.105 120.400 0.010 0.000 2.097 128 K HA -0.212 4.128 4.320 0.033 0.000 0.206 128 K C 2.138 178.680 176.600 -0.096 0.000 1.049 128 K CA 1.536 57.754 56.287 -0.115 0.000 0.933 128 K CB -0.624 31.892 32.500 0.026 0.000 0.717 128 K HN 0.518 nan 8.250 nan 0.000 0.442 129 E N -0.368 119.832 120.200 -0.001 0.000 2.051 129 E HA -0.184 4.185 4.350 0.033 0.000 0.192 129 E C 1.905 178.517 176.600 0.022 0.000 0.991 129 E CA 0.849 57.259 56.400 0.018 0.000 0.799 129 E CB -0.142 29.594 29.700 0.060 0.000 0.748 129 E HN 0.156 nan 8.360 nan 0.000 0.449 130 F N 1.910 121.794 119.950 -0.110 0.000 2.102 130 F HA -0.175 4.364 4.527 0.020 0.000 0.298 130 F C 2.462 178.160 175.800 -0.170 0.000 1.105 130 F CA 2.037 59.968 58.000 -0.115 0.000 1.239 130 F CB -0.578 38.375 39.000 -0.078 0.000 0.991 130 F HN 0.068 nan 8.300 nan 0.000 0.474 131 Q N -0.223 119.359 119.800 -0.363 0.000 2.061 131 Q HA -0.242 4.117 4.340 0.033 0.000 0.204 131 Q C 2.147 177.962 176.000 -0.308 0.000 0.984 131 Q CA 2.920 58.461 55.803 -0.438 0.000 0.846 131 Q CB -0.396 28.031 28.738 -0.518 0.000 0.902 131 Q HN 0.570 nan 8.270 nan 0.000 0.421 132 T N -2.297 112.126 114.554 -0.218 0.000 2.788 132 T HA -0.083 4.286 4.350 0.033 0.000 0.268 132 T C 1.873 176.478 174.700 -0.159 0.000 1.044 132 T CA 1.280 63.294 62.100 -0.144 0.000 1.139 132 T CB -0.595 68.219 68.868 -0.090 0.000 0.867 132 T HN 0.139 nan 8.240 nan 0.000 0.454 133 V N 1.274 121.066 119.914 -0.204 0.000 2.358 133 V HA -0.113 4.027 4.120 0.033 0.000 0.246 133 V C 2.947 178.859 176.094 -0.303 0.000 1.047 133 V CA 1.353 63.530 62.300 -0.206 0.000 1.035 133 V CB -0.602 31.123 31.823 -0.162 0.000 0.658 133 V HN 0.411 nan 8.190 nan 0.000 0.452 134 V N -0.582 119.045 119.914 -0.478 0.000 2.295 134 V HA -0.280 3.859 4.120 0.033 0.000 0.246 134 V C 2.509 178.449 176.094 -0.258 0.000 1.049 134 V CA 1.906 63.906 62.300 -0.501 0.000 1.024 134 V CB -0.605 30.873 31.823 -0.574 0.000 0.648 134 V HN 0.401 nan 8.190 nan 0.000 0.447 135 M N -0.360 119.178 119.600 -0.104 0.000 2.159 135 M HA -0.148 4.351 4.480 0.033 0.000 0.263 135 M C 2.109 178.428 176.300 0.033 0.000 1.063 135 M CA 1.549 56.885 55.300 0.060 0.000 1.110 135 M CB -1.233 31.372 32.600 0.007 0.000 1.374 135 M HN 0.469 nan 8.290 nan 0.000 0.411 136 E N -0.433 119.737 120.200 -0.049 0.000 2.208 136 E HA -0.068 4.302 4.350 0.033 0.000 0.193 136 E C 2.075 178.645 176.600 -0.050 0.000 0.988 136 E CA 1.050 57.427 56.400 -0.038 0.000 0.828 136 E CB 0.002 29.670 29.700 -0.053 0.000 0.763 136 E HN 0.399 nan 8.360 nan 0.000 0.478 137 S N 0.439 116.065 115.700 -0.124 0.000 2.387 137 S HA -0.052 4.437 4.470 0.033 0.000 0.226 137 S C 1.600 176.122 174.600 -0.130 0.000 1.026 137 S CA 0.707 58.805 58.200 -0.170 0.000 0.972 137 S CB -0.187 62.835 63.200 -0.296 0.000 0.814 137 S HN 0.231 nan 8.310 nan 0.000 0.477 138 F N 1.843 121.755 119.950 -0.064 0.000 2.186 138 F HA -0.091 4.454 4.527 0.030 0.000 0.299 138 F C 2.613 178.390 175.800 -0.039 0.000 1.090 138 F CA 0.609 58.580 58.000 -0.049 0.000 1.307 138 F CB -0.327 38.641 39.000 -0.054 0.000 1.019 138 F HN 0.196 nan 8.300 nan 0.000 0.489 139 A N -0.117 122.790 122.820 0.145 0.000 1.908 139 A HA -0.163 4.176 4.320 0.033 0.000 0.218 139 A C 2.261 179.872 177.584 0.045 0.000 1.181 139 A CA 1.924 54.004 52.037 0.071 0.000 0.627 139 A CB -1.184 17.837 19.000 0.036 0.000 0.818 139 A HN 0.174 nan 8.150 nan 0.000 0.445 140 V N -0.108 119.821 119.914 0.025 0.000 2.343 140 V HA -0.311 3.828 4.120 0.033 0.000 0.247 140 V C 2.636 178.743 176.094 0.021 0.000 1.051 140 V CA 2.202 64.507 62.300 0.010 0.000 1.036 140 V CB -0.912 30.903 31.823 -0.013 0.000 0.654 140 V HN 0.629 nan 8.190 nan 0.000 0.451 141 Q N -0.089 119.735 119.800 0.040 0.000 2.096 141 Q HA -0.214 4.146 4.340 0.033 0.000 0.204 141 Q C 2.225 178.257 176.000 0.053 0.000 0.982 141 Q CA 1.634 57.470 55.803 0.054 0.000 0.850 141 Q CB -0.271 28.530 28.738 0.105 0.000 0.901 141 Q HN 0.635 nan 8.270 nan 0.000 0.422 142 N N 0.535 119.273 118.700 0.062 0.000 2.166 142 N HA -0.183 4.577 4.740 0.033 0.000 0.186 142 N C 1.700 177.224 175.510 0.024 0.000 1.019 142 N CA 1.090 54.164 53.050 0.039 0.000 0.856 142 N CB -0.197 38.310 38.487 0.034 0.000 0.993 142 N HN 0.217 nan 8.380 nan 0.000 0.426 143 Q N 1.296 121.109 119.800 0.022 0.000 2.030 143 Q HA -0.033 4.327 4.340 0.033 0.000 0.204 143 Q C 1.454 177.460 176.000 0.011 0.000 0.986 143 Q CA 1.531 57.342 55.803 0.013 0.000 0.843 143 Q CB -0.170 28.574 28.738 0.010 0.000 0.904 143 Q HN 0.301 nan 8.270 nan 0.000 0.420 144 N N -0.134 118.574 118.700 0.012 0.000 2.188 144 N HA -0.112 4.648 4.740 0.033 0.000 0.184 144 N C 1.576 177.093 175.510 0.011 0.000 1.018 144 N CA 1.178 54.234 53.050 0.010 0.000 0.858 144 N CB -0.207 38.286 38.487 0.010 0.000 0.989 144 N HN 0.291 nan 8.380 nan 0.000 0.426 145 I N 1.747 122.327 120.570 0.016 0.000 2.252 145 I HA -0.196 3.993 4.170 0.033 0.000 0.245 145 I C 2.189 178.312 176.117 0.010 0.000 1.102 145 I CA 1.112 62.421 61.300 0.015 0.000 1.385 145 I CB -1.098 36.913 38.000 0.019 0.000 1.064 145 I HN 0.218 nan 8.210 nan 0.000 0.414 146 D N 1.079 121.485 120.400 0.009 0.000 2.097 146 D HA -0.150 4.509 4.640 0.033 0.000 0.197 146 D C 2.133 178.435 176.300 0.004 0.000 0.984 146 D CA 1.506 55.509 54.000 0.005 0.000 0.826 146 D CB 0.510 41.313 40.800 0.005 0.000 0.973 146 D HN 0.260 nan 8.370 nan 0.000 0.460 147 A N 0.718 123.541 122.820 0.005 0.000 1.902 147 A HA -0.210 4.129 4.320 0.033 0.000 0.217 147 A C 2.218 179.805 177.584 0.004 0.000 1.181 147 A CA 1.462 53.501 52.037 0.004 0.000 0.623 147 A CB -0.644 18.358 19.000 0.004 0.000 0.818 147 A HN 0.339 nan 8.150 nan 0.000 0.443 148 Q N -0.944 118.859 119.800 0.005 0.000 2.172 148 Q HA -0.052 4.308 4.340 0.033 0.000 0.200 148 Q C 2.158 178.160 176.000 0.004 0.000 0.964 148 Q CA 0.877 56.683 55.803 0.004 0.000 0.855 148 Q CB -0.340 28.402 28.738 0.006 0.000 0.918 148 Q HN 0.699 nan 8.270 nan 0.000 0.444 149 G N 0.773 109.575 108.800 0.004 0.000 2.422 149 G HA2 -0.302 3.678 3.960 0.033 0.000 0.218 149 G HA3 -0.302 3.678 3.960 0.033 0.000 0.218 149 G C 1.283 176.184 174.900 0.002 0.000 1.146 149 G CA 0.928 46.030 45.100 0.003 0.000 0.769 149 G HN 0.244 nan 8.290 nan 0.000 0.547 150 E N 0.639 120.840 120.200 0.002 0.000 2.072 150 E HA -0.086 4.284 4.350 0.033 0.000 0.191 150 E C 2.629 179.230 176.600 0.001 0.000 0.985 150 E CA 1.216 57.617 56.400 0.001 0.000 0.801 150 E CB -0.265 29.436 29.700 0.001 0.000 0.750 150 E HN 0.576 nan 8.360 nan 0.000 0.452 151 Q N -0.308 119.493 119.800 0.002 0.000 2.124 151 Q HA -0.140 4.219 4.340 0.033 0.000 0.202 151 Q C 2.038 178.039 176.000 0.002 0.000 0.977 151 Q CA 1.147 56.951 55.803 0.002 0.000 0.850 151 Q CB -0.096 28.643 28.738 0.002 0.000 0.901 151 Q HN 0.340 nan 8.270 nan 0.000 0.429 152 I N 1.076 121.647 120.570 0.002 0.000 2.179 152 I HA -0.251 3.938 4.170 0.033 0.000 0.242 152 I C 2.301 178.419 176.117 0.001 0.000 1.088 152 I CA 1.424 62.725 61.300 0.002 0.000 1.357 152 I CB -0.861 37.140 38.000 0.002 0.000 1.051 152 I HN 0.127 nan 8.210 nan 0.000 0.409 153 K N 1.453 121.853 120.400 0.001 0.000 2.063 153 K HA -0.195 4.144 4.320 0.033 0.000 0.208 153 K C 1.954 178.554 176.600 0.001 0.000 1.048 153 K CA 1.519 57.807 56.287 0.001 0.000 0.928 153 K CB -0.171 32.329 32.500 0.000 0.000 0.713 153 K HN 0.349 nan 8.250 nan 0.000 0.442 154 E N 0.043 120.243 120.200 0.001 0.000 2.038 154 E HA -0.213 4.157 4.350 0.033 0.000 0.195 154 E C 2.053 178.654 176.600 0.001 0.000 1.000 154 E CA 1.694 58.094 56.400 0.001 0.000 0.803 154 E CB -0.250 29.451 29.700 0.001 0.000 0.750 154 E HN 0.241 nan 8.360 nan 0.000 0.448 155 L N 0.802 122.026 121.223 0.001 0.000 2.083 155 L HA -0.244 4.116 4.340 0.033 0.000 0.209 155 L C 2.617 179.487 176.870 0.001 0.000 1.083 155 L CA 1.253 56.094 54.840 0.001 0.000 0.752 155 L CB -0.352 41.708 42.059 0.001 0.000 0.899 155 L HN 0.164 nan 8.230 nan 0.000 0.433 156 Q N -0.698 119.103 119.800 0.001 0.000 2.084 156 Q HA -0.183 4.176 4.340 0.033 0.000 0.202 156 Q C 2.363 178.363 176.000 0.000 0.000 0.978 156 Q CA 1.581 57.384 55.803 0.001 0.000 0.844 156 Q CB -0.164 28.574 28.738 0.001 0.000 0.898 156 Q HN 0.351 nan 8.270 nan 0.000 0.426 157 V N 1.036 120.951 119.914 0.000 0.000 2.343 157 V HA -0.221 3.918 4.120 0.033 0.000 0.247 157 V C 2.195 178.290 176.094 0.000 0.000 1.051 157 V CA 1.614 63.914 62.300 0.000 0.000 1.036 157 V CB -0.448 31.375 31.823 0.000 0.000 0.654 157 V HN 0.313 nan 8.190 nan 0.000 0.451 158 E N -0.164 120.036 120.200 0.000 0.000 2.110 158 E HA -0.255 4.114 4.350 0.033 0.000 0.193 158 E C 2.232 178.832 176.600 0.000 0.000 0.988 158 E CA 1.508 57.908 56.400 0.000 0.000 0.804 158 E CB -0.106 29.595 29.700 0.000 0.000 0.745 158 E HN 0.705 nan 8.360 nan 0.000 0.458 159 Q N 0.745 120.546 119.800 0.000 0.000 2.079 159 Q HA -0.143 4.216 4.340 0.033 0.000 0.200 159 Q C 2.196 178.196 176.000 0.000 0.000 0.974 159 Q CA 1.700 57.503 55.803 0.000 0.000 0.840 159 Q CB 0.014 28.752 28.738 0.001 0.000 0.898 159 Q HN 0.038 nan 8.270 nan 0.000 0.430 160 K N -0.384 120.016 120.400 0.000 0.000 2.026 160 K HA -0.188 4.151 4.320 0.033 0.000 0.208 160 K C 1.943 178.543 176.600 0.000 0.000 1.048 160 K CA 1.261 57.548 56.287 0.000 0.000 0.929 160 K CB -0.290 32.211 32.500 0.000 0.000 0.713 160 K HN 0.263 nan 8.250 nan 0.000 0.439 161 A N 1.253 124.073 122.820 0.000 0.000 1.851 161 A HA -0.288 4.052 4.320 0.033 0.000 0.216 161 A C 2.138 179.722 177.584 0.000 0.000 1.195 161 A CA 2.001 54.038 52.037 0.000 0.000 0.622 161 A CB -0.899 18.101 19.000 0.000 0.000 0.831 161 A HN 0.613 nan 8.150 nan 0.000 0.444 162 Q N -0.763 119.037 119.800 0.000 0.000 2.170 162 Q HA -0.105 4.254 4.340 0.033 0.000 0.203 162 Q C 1.996 177.996 176.000 0.000 0.000 0.976 162 Q CA 1.564 57.367 55.803 0.000 0.000 0.858 162 Q CB -0.535 28.203 28.738 0.000 0.000 0.907 162 Q HN 0.616 nan 8.270 nan 0.000 0.433 163 G N 0.836 109.636 108.800 0.000 0.000 2.418 163 G HA2 -0.267 3.713 3.960 0.033 0.000 0.217 163 G HA3 -0.267 3.713 3.960 0.033 0.000 0.217 163 G C 1.248 176.149 174.900 0.000 0.000 1.158 163 G CA 0.941 46.042 45.100 0.000 0.000 0.771 163 G HN 0.314 nan 8.290 nan 0.000 0.545 164 K N -0.133 120.267 120.400 0.000 0.000 2.026 164 K HA -0.052 4.287 4.320 0.033 0.000 0.208 164 K C 2.777 179.377 176.600 0.000 0.000 1.048 164 K CA 1.664 57.951 56.287 0.000 0.000 0.929 164 K CB -0.454 32.046 32.500 0.000 0.000 0.713 164 K HN 0.185 nan 8.250 nan 0.000 0.439 165 T N 2.055 116.609 114.554 0.000 0.000 2.746 165 T HA -0.106 4.263 4.350 0.033 0.000 0.267 165 T C 1.851 176.551 174.700 0.000 0.000 1.039 165 T CA 1.052 63.152 62.100 0.000 0.000 1.142 165 T CB -0.225 68.643 68.868 0.000 0.000 0.866 165 T HN 0.098 nan 8.240 nan 0.000 0.444 166 L N 0.632 121.855 121.223 0.000 0.000 2.012 166 L HA -0.177 4.182 4.340 0.033 0.000 0.210 166 L C 2.911 179.781 176.870 0.000 0.000 1.073 166 L CA 1.357 56.197 54.840 0.000 0.000 0.748 166 L CB -0.520 41.539 42.059 0.000 0.000 0.891 166 L HN 0.223 nan 8.230 nan 0.000 0.431 167 Q N 0.247 120.048 119.800 0.000 0.000 2.084 167 Q HA -0.174 4.186 4.340 0.033 0.000 0.202 167 Q C 2.169 178.169 176.000 0.000 0.000 0.978 167 Q CA 1.634 57.437 55.803 0.000 0.000 0.844 167 Q CB -0.275 28.463 28.738 0.000 0.000 0.898 167 Q HN 0.440 nan 8.270 nan 0.000 0.426 168 L N -0.495 120.728 121.223 0.000 0.000 2.046 168 L HA -0.192 4.168 4.340 0.033 0.000 0.208 168 L C 2.073 178.944 176.870 0.000 0.000 1.077 168 L CA 0.674 55.514 54.840 0.000 0.000 0.747 168 L CB -0.551 41.508 42.059 0.000 0.000 0.896 168 L HN 0.294 nan 8.230 nan 0.000 0.432 169 I N -0.547 120.023 120.570 0.000 0.000 2.163 169 I HA -0.287 3.903 4.170 0.033 0.000 0.243 169 I C 2.550 178.667 176.117 0.000 0.000 1.085 169 I CA 1.420 62.720 61.300 0.000 0.000 1.347 169 I CB -1.019 36.981 38.000 0.000 0.000 1.044 169 I HN 0.218 nan 8.210 nan 0.000 0.408 170 L N 0.880 122.103 121.223 0.000 0.000 2.012 170 L HA -0.216 4.144 4.340 0.033 0.000 0.210 170 L C 2.574 179.444 176.870 0.000 0.000 1.073 170 L CA 1.759 56.599 54.840 0.000 0.000 0.748 170 L CB -0.920 41.139 42.059 0.000 0.000 0.891 170 L HN 0.314 nan 8.230 nan 0.000 0.431 171 E N -1.026 119.174 120.200 0.000 0.000 2.051 171 E HA -0.245 4.124 4.350 0.033 0.000 0.192 171 E C 2.222 178.823 176.600 0.000 0.000 0.991 171 E CA 1.178 57.578 56.400 0.000 0.000 0.799 171 E CB -0.319 29.381 29.700 0.000 0.000 0.748 171 E HN 0.531 nan 8.360 nan 0.000 0.449 172 A N 1.474 124.294 122.820 0.000 0.000 1.917 172 A HA -0.204 4.135 4.320 0.033 0.000 0.219 172 A C 2.237 179.821 177.584 0.000 0.000 1.182 172 A CA 1.307 53.344 52.037 0.000 0.000 0.633 172 A CB -0.786 18.214 19.000 0.000 0.000 0.819 172 A HN 0.152 nan 8.150 nan 0.000 0.448 173 L N -1.414 119.809 121.223 0.000 0.000 2.131 173 L HA -0.237 4.123 4.340 0.033 0.000 0.210 173 L C 2.822 179.693 176.870 0.000 0.000 1.092 173 L CA 1.566 56.406 54.840 0.000 0.000 0.759 173 L CB -0.439 41.620 42.059 0.000 0.000 0.903 173 L HN 0.422 nan 8.230 nan 0.000 0.435 174 Q N 0.161 119.961 119.800 0.000 0.000 2.050 174 Q HA -0.133 4.226 4.340 0.033 0.000 0.202 174 Q C 2.194 178.194 176.000 0.000 0.000 0.980 174 Q CA 1.901 57.704 55.803 0.000 0.000 0.840 174 Q CB -0.510 28.228 28.738 0.000 0.000 0.898 174 Q HN 0.435 nan 8.270 nan 0.000 0.424 175 G N -0.244 108.556 108.800 0.000 0.000 2.422 175 G HA2 -0.168 3.811 3.960 0.033 0.000 0.218 175 G HA3 -0.168 3.811 3.960 0.033 0.000 0.218 175 G C 1.368 176.268 174.900 0.000 0.000 1.140 175 G CA 0.636 45.736 45.100 0.000 0.000 0.775 175 G HN 0.361 nan 8.290 nan 0.000 0.545 176 I N 0.861 121.431 120.570 0.000 0.000 2.286 176 I HA -0.137 4.053 4.170 0.033 0.000 0.245 176 I C 2.405 178.522 176.117 0.000 0.000 1.104 176 I CA 0.640 61.940 61.300 0.000 0.000 1.397 176 I CB -0.168 37.832 38.000 0.000 0.000 1.072 176 I HN 0.078 nan 8.210 nan 0.000 0.417 177 N N 1.178 119.878 118.700 0.000 0.000 2.166 177 N HA -0.172 4.587 4.740 0.033 0.000 0.186 177 N C 1.724 177.234 175.510 0.000 0.000 1.019 177 N CA 1.233 54.283 53.050 0.000 0.000 0.856 177 N CB -0.168 38.319 38.487 0.000 0.000 0.993 177 N HN 0.421 nan 8.380 nan 0.000 0.426 178 K N 0.856 121.256 120.400 0.000 0.000 2.097 178 K HA 0.011 4.351 4.320 0.033 0.000 0.205 178 K C 2.120 178.720 176.600 0.000 0.000 1.050 178 K CA 0.766 57.053 56.287 0.000 0.000 0.938 178 K CB -0.003 32.497 32.500 0.000 0.000 0.718 178 K HN 0.159 nan 8.250 nan 0.000 0.442 179 R N 0.698 121.198 120.500 0.000 0.000 2.092 179 R HA -0.026 4.333 4.340 0.033 0.000 0.231 179 R C 2.336 178.636 176.300 0.000 0.000 1.119 179 R CA 0.886 56.986 56.100 0.000 0.000 0.970 179 R CB -0.273 30.027 30.300 0.000 0.000 0.864 179 R HN 0.137 nan 8.270 nan 0.000 0.440 180 L N 0.713 121.936 121.223 0.000 0.000 2.027 180 L HA -0.191 4.168 4.340 0.033 0.000 0.206 180 L C 1.795 178.665 176.870 0.000 0.000 1.074 180 L CA 1.191 56.031 54.840 0.000 0.000 0.745 180 L CB -0.451 41.608 42.059 0.000 0.000 0.898 180 L HN 0.172 nan 8.230 nan 0.000 0.433 181 D N -0.237 120.163 120.400 0.000 0.000 2.149 181 D HA -0.236 4.423 4.640 0.033 0.000 0.198 181 D C 1.841 178.141 176.300 0.000 0.000 0.990 181 D CA 1.247 55.248 54.000 0.000 0.000 0.839 181 D CB -0.371 40.429 40.800 0.000 0.000 0.948 181 D HN 0.410 nan 8.370 nan 0.000 0.460 182 N N 0.698 119.398 118.700 0.000 0.000 2.120 182 N HA -0.116 4.644 4.740 0.033 0.000 0.188 182 N C 2.022 177.532 175.510 0.000 0.000 1.024 182 N CA 0.519 53.569 53.050 0.000 0.000 0.852 182 N CB -0.026 38.461 38.487 0.000 0.000 1.003 182 N HN 0.155 nan 8.380 nan 0.000 0.424 183 L N 0.389 121.612 121.223 0.000 0.000 2.291 183 L HA -0.092 4.267 4.340 0.033 0.000 0.214 183 L C 2.260 179.130 176.870 0.000 0.000 1.120 183 L CA 0.986 55.826 54.840 0.000 0.000 0.799 183 L CB -0.150 41.908 42.059 0.000 0.000 0.925 183 L HN 0.403 nan 8.230 nan 0.000 0.446 184 E N -2.001 118.199 120.200 0.000 0.000 2.357 184 E HA 0.131 4.500 4.350 0.033 0.000 0.202 184 E C 0.785 177.385 176.600 0.000 0.000 0.855 184 E CA -0.098 56.302 56.400 0.000 0.000 1.048 184 E CB 0.166 29.866 29.700 0.000 0.000 1.037 184 E HN 0.115 nan 8.360 nan 0.000 0.499 185 S N 0.000 115.700 115.700 0.000 0.000 2.498 185 S HA 0.000 4.490 4.470 0.033 0.000 0.327 185 S CA 0.000 58.200 58.200 0.000 0.000 1.107 185 S CB 0.000 63.200 63.200 0.000 0.000 0.593 185 S HN 0.000 nan 8.310 nan 0.000 0.517