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 1yke_1_A DATA FIRST_RESID 108 DATA SEQUENCE ESTNYQYKIQ ELRKLLKSLL LNYLELIGVL SINPDMYERK VENIRTILVN DATA SEQUENCE IHHLLNEYRP HQSRESLIML LEEQLEYKRG EIREIEQVCK QVHDKLTS 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 108 E HA 0.000 nan 4.350 nan 0.000 0.291 108 E C 0.000 176.601 176.600 0.002 0.000 1.382 108 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 108 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 109 S N 0.925 116.626 115.700 0.002 0.000 2.513 109 S HA 0.268 4.759 4.470 0.035 0.000 0.276 109 S C 0.405 174.992 174.600 -0.022 0.000 1.254 109 S CA -0.572 57.641 58.200 0.022 0.000 1.053 109 S CB 1.099 64.323 63.200 0.040 0.000 0.958 109 S HN 0.360 nan 8.310 nan 0.000 0.491 110 T N 3.589 118.122 114.554 -0.035 0.000 4.309 110 T HA 0.134 4.505 4.350 0.035 0.000 0.242 110 T C 0.551 175.030 174.700 -0.367 0.000 1.142 110 T CA -0.459 61.525 62.100 -0.194 0.000 1.042 110 T CB -1.159 67.566 68.868 -0.239 0.000 1.366 110 T HN 0.744 nan 8.240 nan 0.000 0.942 111 N N 1.489 120.094 118.700 -0.158 0.000 1.794 111 N HA -0.168 4.593 4.740 0.035 0.000 0.324 111 N C 0.039 175.461 175.510 -0.147 0.000 1.301 111 N CA 0.811 53.817 53.050 -0.072 0.000 0.798 111 N CB 0.152 38.616 38.487 -0.039 0.000 1.038 111 N HN 0.482 nan 8.380 nan 0.000 0.506 112 Y N 1.572 121.855 120.300 -0.028 0.000 2.509 112 Y HA 0.079 4.650 4.550 0.035 0.000 0.270 112 Y C 1.952 177.866 175.900 0.023 0.000 1.103 112 Y CA -0.070 58.020 58.100 -0.017 0.000 1.278 112 Y CB 0.195 38.552 38.460 -0.172 0.000 1.087 112 Y HN 0.504 nan 8.280 nan 0.000 0.542 113 Q N -0.490 119.420 119.800 0.183 0.000 2.234 113 Q HA -0.242 4.119 4.340 0.035 0.000 0.206 113 Q C 1.674 177.748 176.000 0.123 0.000 0.980 113 Q CA 1.486 57.370 55.803 0.134 0.000 0.869 113 Q CB -0.947 27.863 28.738 0.121 0.000 0.912 113 Q HN 0.610 nan 8.270 nan 0.000 0.436 114 Y N 2.160 122.458 120.300 -0.004 0.000 2.153 114 Y HA -0.095 4.476 4.550 0.035 0.000 0.289 114 Y C 1.965 177.843 175.900 -0.037 0.000 1.119 114 Y CA 1.319 59.402 58.100 -0.028 0.000 1.116 114 Y CB -0.083 38.348 38.460 -0.049 0.000 1.004 114 Y HN -0.145 nan 8.280 nan 0.000 0.501 115 K N 0.372 120.752 120.400 -0.033 0.000 2.173 115 K HA -0.170 4.171 4.320 0.035 0.000 0.207 115 K C 1.896 178.404 176.600 -0.154 0.000 1.046 115 K CA 1.329 57.545 56.287 -0.119 0.000 0.929 115 K CB -0.716 31.777 32.500 -0.012 0.000 0.720 115 K HN 0.409 nan 8.250 nan 0.000 0.453 116 I N 1.028 121.528 120.570 -0.117 0.000 2.716 116 I HA -0.126 4.065 4.170 0.035 0.000 0.259 116 I C 2.176 178.211 176.117 -0.137 0.000 1.172 116 I CA 0.805 62.021 61.300 -0.141 0.000 1.478 116 I CB -0.876 37.058 38.000 -0.110 0.000 1.104 116 I HN 0.239 nan 8.210 nan 0.000 0.439 117 Q N 0.729 120.436 119.800 -0.155 0.000 1.948 117 Q HA -0.211 4.149 4.340 0.035 0.000 0.205 117 Q C 2.109 177.990 176.000 -0.198 0.000 0.992 117 Q CA 1.510 57.216 55.803 -0.161 0.000 0.849 117 Q CB -0.101 28.520 28.738 -0.194 0.000 0.918 117 Q HN 0.397 nan 8.270 nan 0.000 0.421 118 E N 0.720 120.728 120.200 -0.320 0.000 2.055 118 E HA -0.256 4.115 4.350 0.035 0.000 0.209 118 E C 2.094 178.600 176.600 -0.157 0.000 1.036 118 E CA 1.113 57.356 56.400 -0.262 0.000 0.849 118 E CB -0.650 28.855 29.700 -0.324 0.000 0.767 118 E HN 0.196 nan 8.360 nan 0.000 0.461 119 L N 1.451 122.586 121.223 -0.148 0.000 2.064 119 L HA -0.266 4.095 4.340 0.035 0.000 0.216 119 L C 2.381 179.198 176.870 -0.089 0.000 1.077 119 L CA 1.957 56.733 54.840 -0.106 0.000 0.766 119 L CB -0.296 41.690 42.059 -0.122 0.000 0.890 119 L HN 0.055 nan 8.230 nan 0.000 0.435 120 R N -1.069 119.375 120.500 -0.094 0.000 2.115 120 R HA -0.120 4.241 4.340 0.035 0.000 0.230 120 R C 2.245 178.510 176.300 -0.059 0.000 1.111 120 R CA 1.311 57.369 56.100 -0.070 0.000 0.976 120 R CB -0.201 30.060 30.300 -0.064 0.000 0.870 120 R HN 0.415 nan 8.270 nan 0.000 0.445 121 K N 0.795 121.152 120.400 -0.071 0.000 1.975 121 K HA -0.045 4.296 4.320 0.035 0.000 0.210 121 K C 2.081 178.654 176.600 -0.045 0.000 1.041 121 K CA 1.151 57.405 56.287 -0.056 0.000 0.942 121 K CB -0.276 32.182 32.500 -0.068 0.000 0.729 121 K HN 0.022 nan 8.250 nan 0.000 0.439 122 L N 1.358 122.551 121.223 -0.050 0.000 2.085 122 L HA -0.302 4.059 4.340 0.035 0.000 0.218 122 L C 2.497 179.350 176.870 -0.028 0.000 1.080 122 L CA 1.310 56.130 54.840 -0.034 0.000 0.776 122 L CB -0.756 41.284 42.059 -0.032 0.000 0.891 122 L HN 0.260 nan 8.230 nan 0.000 0.437 123 L N 0.073 121.275 121.223 -0.035 0.000 2.046 123 L HA -0.241 4.120 4.340 0.035 0.000 0.208 123 L C 2.869 179.725 176.870 -0.024 0.000 1.077 123 L CA 1.878 56.699 54.840 -0.032 0.000 0.747 123 L CB -0.355 41.681 42.059 -0.039 0.000 0.896 123 L HN 0.389 nan 8.230 nan 0.000 0.432 124 K N -1.043 119.344 120.400 -0.021 0.000 2.025 124 K HA -0.170 4.171 4.320 0.035 0.000 0.207 124 K C 2.235 178.833 176.600 -0.004 0.000 1.049 124 K CA 1.733 58.013 56.287 -0.012 0.000 0.933 124 K CB -0.460 32.032 32.500 -0.013 0.000 0.714 124 K HN 0.010 nan 8.250 nan 0.000 0.438 125 S N 0.800 116.495 115.700 -0.008 0.000 2.365 125 S HA -0.173 4.318 4.470 0.035 0.000 0.225 125 S C 1.950 176.554 174.600 0.006 0.000 1.039 125 S CA 1.451 59.649 58.200 -0.003 0.000 1.033 125 S CB -0.456 62.739 63.200 -0.008 0.000 0.887 125 S HN 0.447 nan 8.310 nan 0.000 0.447 126 L N 1.125 122.348 121.223 0.001 0.000 2.046 126 L HA 0.012 4.372 4.340 0.035 0.000 0.208 126 L C 2.134 179.024 176.870 0.033 0.000 1.077 126 L CA 1.740 56.585 54.840 0.008 0.000 0.747 126 L CB -0.729 41.321 42.059 -0.014 0.000 0.896 126 L HN 0.427 nan 8.230 nan 0.000 0.432 127 L N -0.900 120.337 121.223 0.023 0.000 2.017 127 L HA -0.169 4.192 4.340 0.035 0.000 0.208 127 L C 2.288 179.211 176.870 0.088 0.000 1.073 127 L CA 1.787 56.660 54.840 0.055 0.000 0.745 127 L CB -0.598 41.477 42.059 0.027 0.000 0.894 127 L HN 0.306 nan 8.230 nan 0.000 0.432 128 L N -0.503 120.748 121.223 0.046 0.000 1.955 128 L HA -0.288 4.073 4.340 0.035 0.000 0.213 128 L C 2.405 179.296 176.870 0.035 0.000 1.072 128 L CA 1.778 56.638 54.840 0.033 0.000 0.755 128 L CB -1.121 40.946 42.059 0.014 0.000 0.888 128 L HN 0.365 nan 8.230 nan 0.000 0.432 129 N N -0.794 117.924 118.700 0.030 0.000 2.242 129 N HA -0.284 4.476 4.740 0.035 0.000 0.191 129 N C 1.758 177.284 175.510 0.027 0.000 1.005 129 N CA 1.854 54.913 53.050 0.015 0.000 0.877 129 N CB -0.202 38.294 38.487 0.015 0.000 0.983 129 N HN 0.398 nan 8.380 nan 0.000 0.439 130 Y N 0.706 120.976 120.300 -0.051 0.000 2.314 130 Y HA 0.046 4.614 4.550 0.030 0.000 0.294 130 Y C 2.093 177.964 175.900 -0.049 0.000 1.119 130 Y CA 0.446 58.511 58.100 -0.058 0.000 1.179 130 Y CB -0.257 38.177 38.460 -0.044 0.000 1.025 130 Y HN -0.087 nan 8.280 nan 0.000 0.541 131 L N 0.889 122.109 121.223 -0.005 0.000 2.187 131 L HA -0.187 4.174 4.340 0.035 0.000 0.213 131 L C 1.948 178.739 176.870 -0.132 0.000 1.100 131 L CA 1.824 56.621 54.840 -0.071 0.000 0.765 131 L CB -1.066 40.999 42.059 0.009 0.000 0.904 131 L HN 0.448 nan 8.230 nan 0.000 0.437 132 E N -0.849 119.281 120.200 -0.117 0.000 2.060 132 E HA -0.194 4.177 4.350 0.035 0.000 0.189 132 E C 2.062 178.568 176.600 -0.158 0.000 0.974 132 E CA 0.462 56.799 56.400 -0.104 0.000 0.808 132 E CB -0.196 29.463 29.700 -0.069 0.000 0.768 132 E HN 0.202 nan 8.360 nan 0.000 0.453 133 L N 1.888 122.966 121.223 -0.242 0.000 1.990 133 L HA -0.217 4.144 4.340 0.035 0.000 0.213 133 L C 2.137 178.839 176.870 -0.281 0.000 1.072 133 L CA 1.743 56.382 54.840 -0.335 0.000 0.755 133 L CB -0.501 41.312 42.059 -0.410 0.000 0.889 133 L HN 0.115 nan 8.230 nan 0.000 0.432 134 I N -0.535 119.794 120.570 -0.401 0.000 2.264 134 I HA -0.197 3.994 4.170 0.035 0.000 0.248 134 I C 1.875 177.910 176.117 -0.137 0.000 1.111 134 I CA 1.401 62.520 61.300 -0.301 0.000 1.382 134 I CB -0.672 37.091 38.000 -0.395 0.000 1.060 134 I HN 0.671 nan 8.210 nan 0.000 0.418 135 G N -0.652 108.080 108.800 -0.114 0.000 2.192 135 G HA2 -0.204 3.777 3.960 0.035 0.000 0.193 135 G HA3 -0.204 3.777 3.960 0.035 0.000 0.193 135 G C 0.754 175.627 174.900 -0.046 0.000 0.999 135 G CA 0.165 45.233 45.100 -0.054 0.000 0.659 135 G HN 0.128 nan 8.290 nan 0.000 0.503 136 V N 0.633 120.510 119.914 -0.062 0.000 2.427 136 V HA 0.174 4.315 4.120 0.035 0.000 0.248 136 V C 1.612 177.690 176.094 -0.027 0.000 1.051 136 V CA 1.817 64.095 62.300 -0.037 0.000 1.048 136 V CB -0.202 31.602 31.823 -0.032 0.000 0.666 136 V HN 0.416 nan 8.190 nan 0.000 0.456 137 L N -0.862 120.341 121.223 -0.034 0.000 2.334 137 L HA 0.420 4.781 4.340 0.035 0.000 0.272 137 L C 0.202 177.060 176.870 -0.020 0.000 1.020 137 L CA -0.160 54.667 54.840 -0.022 0.000 0.812 137 L CB 1.752 43.799 42.059 -0.020 0.000 1.264 137 L HN -0.020 nan 8.230 nan 0.000 0.439 138 S N 2.109 117.803 115.700 -0.011 0.000 2.548 138 S HA 0.663 5.154 4.470 0.035 0.000 0.277 138 S C -0.532 174.066 174.600 -0.002 0.000 1.315 138 S CA -0.207 57.990 58.200 -0.005 0.000 1.050 138 S CB 0.060 63.258 63.200 -0.002 0.000 0.918 138 S HN 0.395 nan 8.310 nan 0.000 0.497 139 I N 4.243 124.816 120.570 0.006 0.000 2.743 139 I HA 0.191 4.382 4.170 0.035 0.000 0.292 139 I C -0.953 175.181 176.117 0.028 0.000 1.343 139 I CA -1.022 60.286 61.300 0.014 0.000 1.038 139 I CB 2.163 40.169 38.000 0.010 0.000 1.311 139 I HN 0.636 nan 8.210 nan 0.000 0.426 140 N N 7.336 126.051 118.700 0.026 0.000 2.497 140 N HA 0.131 4.892 4.740 0.035 0.000 0.268 140 N C -1.959 173.580 175.510 0.047 0.000 1.171 140 N CA -1.382 51.684 53.050 0.028 0.000 0.948 140 N CB 0.583 39.081 38.487 0.018 0.000 1.069 140 N HN 0.369 nan 8.380 nan 0.000 0.460 141 P HA -0.208 nan 4.420 nan 0.000 0.219 141 P C 0.322 177.656 177.300 0.057 0.000 1.144 141 P CA 1.342 64.473 63.100 0.051 0.000 0.806 141 P CB 0.134 31.828 31.700 -0.011 0.000 0.771 142 D N -2.091 118.333 120.400 0.040 0.000 2.324 142 D HA -0.019 4.642 4.640 0.035 0.000 0.235 142 D C 1.409 177.741 176.300 0.054 0.000 1.095 142 D CA 0.361 54.383 54.000 0.037 0.000 0.871 142 D CB -0.244 40.568 40.800 0.020 0.000 0.906 142 D HN 0.214 nan 8.370 nan 0.000 0.522 143 M N -1.033 118.613 119.600 0.077 0.000 2.447 143 M HA 0.023 4.524 4.480 0.035 0.000 0.255 143 M C 1.575 177.938 176.300 0.106 0.000 1.289 143 M CA -0.236 55.105 55.300 0.069 0.000 1.128 143 M CB -0.384 32.242 32.600 0.044 0.000 1.540 143 M HN -0.069 nan 8.290 nan 0.000 0.557 144 Y N 2.472 122.765 120.300 -0.011 0.000 2.038 144 Y HA -0.398 4.154 4.550 0.003 0.000 0.266 144 Y C 2.196 178.090 175.900 -0.009 0.000 1.220 144 Y CA 2.765 60.856 58.100 -0.015 0.000 1.107 144 Y CB -0.104 38.346 38.460 -0.016 0.000 0.932 144 Y HN 0.218 nan 8.280 nan 0.000 0.500 145 E N -0.327 120.070 120.200 0.329 0.000 2.204 145 E HA -0.142 4.229 4.350 0.035 0.000 0.194 145 E C 2.046 178.678 176.600 0.053 0.000 0.989 145 E CA 0.783 57.300 56.400 0.194 0.000 0.824 145 E CB -0.069 29.741 29.700 0.183 0.000 0.756 145 E HN 0.217 nan 8.360 nan 0.000 0.477 146 R N 0.513 121.039 120.500 0.043 0.000 2.115 146 R HA -0.017 4.344 4.340 0.035 0.000 0.230 146 R C 1.838 178.128 176.300 -0.017 0.000 1.111 146 R CA 0.746 56.855 56.100 0.014 0.000 0.976 146 R CB -0.307 30.004 30.300 0.017 0.000 0.870 146 R HN 0.064 nan 8.270 nan 0.000 0.445 147 K N 0.244 120.613 120.400 -0.052 0.000 1.985 147 K HA -0.047 4.294 4.320 0.035 0.000 0.210 147 K C 2.116 178.664 176.600 -0.086 0.000 1.047 147 K CA 1.196 57.430 56.287 -0.088 0.000 0.932 147 K CB -0.907 31.493 32.500 -0.166 0.000 0.716 147 K HN 0.004 nan 8.250 nan 0.000 0.439 148 V N 1.816 121.652 119.914 -0.130 0.000 2.380 148 V HA -0.271 3.870 4.120 0.035 0.000 0.251 148 V C 2.498 178.574 176.094 -0.029 0.000 1.063 148 V CA 2.174 64.424 62.300 -0.083 0.000 1.055 148 V CB -0.561 31.219 31.823 -0.072 0.000 0.657 148 V HN 0.460 nan 8.190 nan 0.000 0.455 149 E N 0.667 120.857 120.200 -0.016 0.000 2.012 149 E HA -0.274 4.097 4.350 0.035 0.000 0.197 149 E C 2.174 178.771 176.600 -0.005 0.000 1.007 149 E CA 1.706 58.105 56.400 -0.002 0.000 0.816 149 E CB -0.169 29.535 29.700 0.005 0.000 0.762 149 E HN 0.593 nan 8.360 nan 0.000 0.451 150 N N 0.769 119.464 118.700 -0.008 0.000 2.094 150 N HA -0.201 4.560 4.740 0.035 0.000 0.191 150 N C 2.030 177.539 175.510 -0.002 0.000 1.023 150 N CA 1.442 54.489 53.050 -0.004 0.000 0.857 150 N CB -0.395 38.088 38.487 -0.006 0.000 1.013 150 N HN 0.321 nan 8.380 nan 0.000 0.426 151 I N 0.886 121.454 120.570 -0.004 0.000 2.163 151 I HA -0.263 3.928 4.170 0.035 0.000 0.243 151 I C 2.572 178.687 176.117 -0.004 0.000 1.085 151 I CA 1.014 62.316 61.300 0.003 0.000 1.347 151 I CB -0.184 37.826 38.000 0.017 0.000 1.044 151 I HN 0.125 nan 8.210 nan 0.000 0.408 152 R N 0.305 120.801 120.500 -0.007 0.000 2.080 152 R HA -0.161 4.200 4.340 0.035 0.000 0.236 152 R C 2.342 178.637 176.300 -0.009 0.000 1.137 152 R CA 2.236 58.329 56.100 -0.012 0.000 0.943 152 R CB -0.810 29.483 30.300 -0.010 0.000 0.846 152 R HN 0.369 nan 8.270 nan 0.000 0.431 153 T N 1.906 116.460 114.554 0.000 0.000 2.720 153 T HA -0.113 4.258 4.350 0.035 0.000 0.268 153 T C 1.938 176.647 174.700 0.016 0.000 1.037 153 T CA 1.092 63.199 62.100 0.011 0.000 1.144 153 T CB -0.107 68.769 68.868 0.013 0.000 0.864 153 T HN 0.069 nan 8.240 nan 0.000 0.444 154 I N 1.297 121.872 120.570 0.009 0.000 2.076 154 I HA -0.122 4.069 4.170 0.035 0.000 0.237 154 I C 2.445 178.568 176.117 0.011 0.000 1.059 154 I CA 1.471 62.776 61.300 0.008 0.000 1.317 154 I CB -1.431 36.570 38.000 0.001 0.000 1.037 154 I HN 0.262 nan 8.210 nan 0.000 0.398 155 L N -0.022 121.200 121.223 -0.002 0.000 2.270 155 L HA -0.230 4.131 4.340 0.035 0.000 0.217 155 L C 2.595 179.468 176.870 0.004 0.000 1.107 155 L CA 0.698 55.534 54.840 -0.005 0.000 0.772 155 L CB -0.578 41.467 42.059 -0.024 0.000 0.902 155 L HN 0.101 nan 8.230 nan 0.000 0.439 156 V N -0.047 119.867 119.914 0.000 0.000 2.256 156 V HA -0.226 3.915 4.120 0.035 0.000 0.240 156 V C 2.181 178.339 176.094 0.107 0.000 1.036 156 V CA 1.756 64.049 62.300 -0.011 0.000 1.008 156 V CB -0.407 31.411 31.823 -0.009 0.000 0.648 156 V HN 0.496 nan 8.190 nan 0.000 0.453 157 N N 0.341 119.122 118.700 0.136 0.000 2.096 157 N HA -0.231 4.530 4.740 0.035 0.000 0.195 157 N C 1.754 177.350 175.510 0.145 0.000 1.017 157 N CA 2.162 55.318 53.050 0.176 0.000 0.870 157 N CB -0.499 38.041 38.487 0.089 0.000 1.024 157 N HN 0.449 nan 8.380 nan 0.000 0.434 158 I N 1.085 121.705 120.570 0.084 0.000 2.151 158 I HA -0.318 3.872 4.170 0.035 0.000 0.243 158 I C 2.624 178.788 176.117 0.079 0.000 1.080 158 I CA 1.411 62.743 61.300 0.053 0.000 1.339 158 I CB -0.572 37.444 38.000 0.025 0.000 1.039 158 I HN 0.334 nan 8.210 nan 0.000 0.409 159 H N 1.069 120.125 119.070 -0.023 0.000 2.289 159 H HA -0.273 4.306 4.556 0.038 0.000 0.296 159 H C 2.117 177.431 175.328 -0.024 0.000 1.091 159 H CA 2.412 58.428 56.048 -0.053 0.000 1.274 159 H CB -0.695 28.995 29.762 -0.120 0.000 1.364 159 H HN 0.464 nan 8.280 nan 0.000 0.490 160 H N -0.669 118.444 119.070 0.071 0.000 2.422 160 H HA -0.110 4.465 4.556 0.032 0.000 0.298 160 H C 2.229 177.528 175.328 -0.049 0.000 1.098 160 H CA 0.959 56.993 56.048 -0.023 0.000 1.315 160 H CB 0.332 30.151 29.762 0.095 0.000 1.382 160 H HN 0.183 nan 8.280 nan 0.000 0.523 161 L N -0.461 120.820 121.223 0.098 0.000 1.971 161 L HA -0.139 4.222 4.340 0.035 0.000 0.208 161 L C 2.011 178.917 176.870 0.060 0.000 1.083 161 L CA 1.167 56.041 54.840 0.057 0.000 0.753 161 L CB -0.913 41.153 42.059 0.012 0.000 0.893 161 L HN 0.198 nan 8.230 nan 0.000 0.436 162 L N -0.034 121.201 121.223 0.020 0.000 2.103 162 L HA -0.301 4.060 4.340 0.035 0.000 0.215 162 L C 2.271 179.183 176.870 0.070 0.000 1.080 162 L CA 1.599 56.467 54.840 0.047 0.000 0.764 162 L CB -1.186 40.873 42.059 -0.000 0.000 0.890 162 L HN 0.410 nan 8.230 nan 0.000 0.435 163 N N -0.129 118.547 118.700 -0.039 0.000 2.084 163 N HA -0.175 4.586 4.740 0.035 0.000 0.190 163 N C 1.547 177.088 175.510 0.052 0.000 1.030 163 N CA 1.382 54.391 53.050 -0.070 0.000 0.849 163 N CB -0.025 38.327 38.487 -0.225 0.000 1.012 163 N HN 0.467 nan 8.380 nan 0.000 0.423 164 E N -1.615 118.645 120.200 0.100 0.000 2.511 164 E HA -0.127 4.244 4.350 0.035 0.000 0.196 164 E C 0.372 177.139 176.600 0.279 0.000 1.066 164 E CA 0.108 56.592 56.400 0.141 0.000 0.871 164 E CB 0.016 29.773 29.700 0.096 0.000 0.863 164 E HN 0.501 nan 8.360 nan 0.000 0.520 165 Y N 0.672 121.060 120.300 0.147 0.000 2.457 165 Y HA 0.177 4.748 4.550 0.035 0.000 0.263 165 Y C 1.858 177.838 175.900 0.133 0.000 1.164 165 Y CA -0.105 58.129 58.100 0.223 0.000 1.274 165 Y CB 0.104 38.655 38.460 0.153 0.000 1.097 165 Y HN -0.183 nan 8.280 nan 0.000 0.523 166 R N 0.408 120.944 120.500 0.060 0.000 2.075 166 R HA -0.081 4.280 4.340 0.035 0.000 0.232 166 R C -0.762 175.467 176.300 -0.118 0.000 1.126 166 R CA 1.584 57.660 56.100 -0.039 0.000 0.963 166 R CB -1.057 29.247 30.300 0.007 0.000 0.858 166 R HN 0.238 nan 8.270 nan 0.000 0.435 167 P HA -0.252 nan 4.420 nan 0.000 0.214 167 P C 0.833 178.021 177.300 -0.187 0.000 1.169 167 P CA 1.432 64.495 63.100 -0.063 0.000 0.908 167 P CB -0.192 31.535 31.700 0.046 0.000 0.791 168 H N -0.966 117.793 119.070 -0.519 0.000 2.422 168 H HA -0.186 4.391 4.556 0.035 0.000 0.298 168 H C 2.081 177.016 175.328 -0.655 0.000 1.098 168 H CA 1.622 57.193 56.048 -0.796 0.000 1.315 168 H CB 0.111 28.896 29.762 -1.628 0.000 1.382 168 H HN 0.043 nan 8.280 nan 0.000 0.523 169 Q N 0.513 119.983 119.800 -0.549 0.000 2.049 169 Q HA -0.080 4.281 4.340 0.035 0.000 0.198 169 Q C 2.480 178.354 176.000 -0.210 0.000 0.971 169 Q CA 1.871 57.471 55.803 -0.338 0.000 0.833 169 Q CB -0.395 28.232 28.738 -0.185 0.000 0.896 169 Q HN 0.196 nan 8.270 nan 0.000 0.434 170 S N 0.627 116.225 115.700 -0.170 0.000 2.368 170 S HA -0.237 4.254 4.470 0.035 0.000 0.226 170 S C 1.855 176.374 174.600 -0.135 0.000 1.044 170 S CA 1.692 59.822 58.200 -0.117 0.000 1.062 170 S CB -0.341 62.807 63.200 -0.086 0.000 0.931 170 S HN 0.441 nan 8.310 nan 0.000 0.440 171 R N 1.080 121.472 120.500 -0.180 0.000 2.096 171 R HA -0.102 4.259 4.340 0.035 0.000 0.240 171 R C 2.199 178.392 176.300 -0.179 0.000 1.139 171 R CA 1.406 57.397 56.100 -0.182 0.000 0.952 171 R CB -0.402 29.754 30.300 -0.240 0.000 0.854 171 R HN 0.354 nan 8.270 nan 0.000 0.436 172 E N 0.405 120.471 120.200 -0.223 0.000 2.267 172 E HA -0.118 4.252 4.350 0.035 0.000 0.197 172 E C 1.901 178.439 176.600 -0.102 0.000 0.998 172 E CA 1.045 57.347 56.400 -0.164 0.000 0.830 172 E CB -0.006 29.600 29.700 -0.158 0.000 0.751 172 E HN 0.263 nan 8.360 nan 0.000 0.491 173 S N 0.632 116.275 115.700 -0.096 0.000 2.388 173 S HA -0.056 4.435 4.470 0.035 0.000 0.223 173 S C 1.784 176.350 174.600 -0.057 0.000 1.034 173 S CA 0.147 58.308 58.200 -0.064 0.000 0.963 173 S CB -0.052 63.114 63.200 -0.057 0.000 0.827 173 S HN 0.119 nan 8.310 nan 0.000 0.481 174 L N 2.631 123.814 121.223 -0.066 0.000 1.961 174 L HA 0.085 4.446 4.340 0.035 0.000 0.210 174 L C 1.852 178.692 176.870 -0.050 0.000 1.072 174 L CA 1.688 56.496 54.840 -0.054 0.000 0.749 174 L CB -0.971 41.053 42.059 -0.057 0.000 0.889 174 L HN 0.269 nan 8.230 nan 0.000 0.432 175 I N -0.956 119.577 120.570 -0.062 0.000 2.623 175 I HA -0.355 3.836 4.170 0.035 0.000 0.261 175 I C 2.303 178.395 176.117 -0.041 0.000 1.204 175 I CA 1.287 62.555 61.300 -0.053 0.000 1.444 175 I CB -0.245 37.714 38.000 -0.070 0.000 1.094 175 I HN 0.414 nan 8.210 nan 0.000 0.451 176 M N -1.045 118.529 119.600 -0.042 0.000 2.394 176 M HA -0.075 4.425 4.480 0.035 0.000 0.266 176 M C 2.066 178.352 176.300 -0.024 0.000 1.098 176 M CA 0.902 56.184 55.300 -0.031 0.000 1.149 176 M CB 0.097 32.678 32.600 -0.032 0.000 1.369 176 M HN 0.215 nan 8.290 nan 0.000 0.450 177 L N 0.831 122.037 121.223 -0.028 0.000 2.007 177 L HA -0.063 4.298 4.340 0.035 0.000 0.205 177 L C 2.026 178.886 176.870 -0.017 0.000 1.073 177 L CA 1.785 56.611 54.840 -0.025 0.000 0.744 177 L CB -0.774 41.267 42.059 -0.030 0.000 0.898 177 L HN 0.201 nan 8.230 nan 0.000 0.435 178 L N -0.506 120.707 121.223 -0.017 0.000 2.021 178 L HA -0.288 4.073 4.340 0.035 0.000 0.215 178 L C 2.558 179.427 176.870 -0.001 0.000 1.074 178 L CA 1.795 56.629 54.840 -0.009 0.000 0.760 178 L CB -0.890 41.160 42.059 -0.014 0.000 0.889 178 L HN 0.397 nan 8.230 nan 0.000 0.433 179 E N -0.072 120.124 120.200 -0.005 0.000 2.038 179 E HA -0.301 4.070 4.350 0.035 0.000 0.195 179 E C 2.103 178.712 176.600 0.014 0.000 1.000 179 E CA 1.661 58.062 56.400 0.001 0.000 0.803 179 E CB -0.142 29.555 29.700 -0.005 0.000 0.750 179 E HN 0.508 nan 8.360 nan 0.000 0.448 180 E N 0.820 121.027 120.200 0.011 0.000 2.038 180 E HA -0.261 4.110 4.350 0.035 0.000 0.195 180 E C 2.258 178.889 176.600 0.052 0.000 1.000 180 E CA 1.806 58.220 56.400 0.024 0.000 0.803 180 E CB 0.022 29.724 29.700 0.003 0.000 0.750 180 E HN 0.319 nan 8.360 nan 0.000 0.448 181 Q N 0.157 119.979 119.800 0.035 0.000 2.119 181 Q HA -0.168 4.193 4.340 0.035 0.000 0.201 181 Q C 2.360 178.423 176.000 0.105 0.000 0.972 181 Q CA 1.026 56.870 55.803 0.068 0.000 0.847 181 Q CB -0.402 28.350 28.738 0.023 0.000 0.903 181 Q HN 0.280 nan 8.270 nan 0.000 0.433 182 L N 1.683 122.941 121.223 0.059 0.000 2.131 182 L HA -0.165 4.196 4.340 0.035 0.000 0.210 182 L C 2.204 179.105 176.870 0.052 0.000 1.092 182 L CA 2.206 57.074 54.840 0.047 0.000 0.759 182 L CB -0.502 41.571 42.059 0.024 0.000 0.903 182 L HN 0.214 nan 8.230 nan 0.000 0.435 183 E N -1.646 118.591 120.200 0.062 0.000 2.158 183 E HA -0.251 4.120 4.350 0.035 0.000 0.191 183 E C 2.120 178.764 176.600 0.073 0.000 0.982 183 E CA 1.242 57.674 56.400 0.053 0.000 0.823 183 E CB -0.547 29.184 29.700 0.051 0.000 0.766 183 E HN 0.612 nan 8.360 nan 0.000 0.468 184 Y N 1.162 121.458 120.300 -0.007 0.000 2.089 184 Y HA -0.176 4.395 4.550 0.035 0.000 0.282 184 Y C 1.942 177.839 175.900 -0.005 0.000 1.139 184 Y CA 2.204 60.301 58.100 -0.006 0.000 1.123 184 Y CB 0.011 38.468 38.460 -0.006 0.000 0.980 184 Y HN -0.062 nan 8.280 nan 0.000 0.493 185 K N -0.093 120.350 120.400 0.072 0.000 2.044 185 K HA -0.228 4.113 4.320 0.035 0.000 0.210 185 K C 2.200 178.757 176.600 -0.073 0.000 1.049 185 K CA 1.729 58.010 56.287 -0.011 0.000 0.927 185 K CB -0.248 32.284 32.500 0.053 0.000 0.713 185 K HN 0.316 nan 8.250 nan 0.000 0.443 186 R N -0.016 120.458 120.500 -0.043 0.000 2.096 186 R HA -0.142 4.219 4.340 0.035 0.000 0.240 186 R C 2.512 178.762 176.300 -0.084 0.000 1.139 186 R CA 1.655 57.727 56.100 -0.047 0.000 0.952 186 R CB -0.720 29.565 30.300 -0.026 0.000 0.854 186 R HN 0.383 nan 8.270 nan 0.000 0.436 187 G N 0.985 109.709 108.800 -0.126 0.000 2.418 187 G HA2 -0.262 3.719 3.960 0.035 0.000 0.217 187 G HA3 -0.262 3.719 3.960 0.035 0.000 0.217 187 G C 1.180 175.959 174.900 -0.202 0.000 1.158 187 G CA 0.488 45.491 45.100 -0.162 0.000 0.771 187 G HN 0.363 nan 8.290 nan 0.000 0.545 188 E N -0.008 120.019 120.200 -0.287 0.000 2.118 188 E HA -0.125 4.246 4.350 0.035 0.000 0.195 188 E C 2.502 179.027 176.600 -0.126 0.000 0.992 188 E CA 0.817 57.071 56.400 -0.242 0.000 0.804 188 E CB -0.149 29.406 29.700 -0.242 0.000 0.741 188 E HN 0.541 nan 8.360 nan 0.000 0.458 189 I N 0.455 120.967 120.570 -0.097 0.000 2.162 189 I HA -0.231 3.960 4.170 0.035 0.000 0.238 189 I C 2.351 178.434 176.117 -0.056 0.000 1.076 189 I CA 0.970 62.233 61.300 -0.061 0.000 1.353 189 I CB -0.339 37.633 38.000 -0.046 0.000 1.063 189 I HN -0.045 nan 8.210 nan 0.000 0.408 190 R N 0.559 121.023 120.500 -0.060 0.000 2.261 190 R HA -0.222 4.139 4.340 0.035 0.000 0.236 190 R C 2.013 178.284 176.300 -0.049 0.000 1.141 190 R CA 1.220 57.291 56.100 -0.049 0.000 1.001 190 R CB -0.297 29.975 30.300 -0.047 0.000 0.866 190 R HN 0.500 nan 8.270 nan 0.000 0.468 191 E N 0.607 120.769 120.200 -0.063 0.000 2.140 191 E HA -0.034 4.337 4.350 0.035 0.000 0.191 191 E C 1.798 178.374 176.600 -0.040 0.000 0.973 191 E CA 0.350 56.717 56.400 -0.056 0.000 0.829 191 E CB 0.196 29.849 29.700 -0.078 0.000 0.781 191 E HN 0.251 nan 8.360 nan 0.000 0.466 192 I N 1.061 121.606 120.570 -0.041 0.000 2.252 192 I HA -0.231 3.959 4.170 0.035 0.000 0.245 192 I C 2.243 178.347 176.117 -0.021 0.000 1.102 192 I CA 1.105 62.388 61.300 -0.028 0.000 1.385 192 I CB -0.255 37.728 38.000 -0.028 0.000 1.064 192 I HN 0.160 nan 8.210 nan 0.000 0.414 193 E N 0.437 120.622 120.200 -0.025 0.000 2.049 193 E HA -0.282 4.089 4.350 0.035 0.000 0.198 193 E C 2.273 178.865 176.600 -0.014 0.000 1.007 193 E CA 1.276 57.664 56.400 -0.020 0.000 0.809 193 E CB -0.049 29.637 29.700 -0.024 0.000 0.749 193 E HN 0.399 nan 8.360 nan 0.000 0.450 194 Q N 0.227 120.018 119.800 -0.015 0.000 2.029 194 Q HA -0.191 4.170 4.340 0.035 0.000 0.209 194 Q C 2.474 178.475 176.000 0.001 0.000 0.999 194 Q CA 1.325 57.123 55.803 -0.007 0.000 0.857 194 Q CB -0.826 27.905 28.738 -0.011 0.000 0.926 194 Q HN 0.225 nan 8.270 nan 0.000 0.415 195 V N 0.386 120.299 119.914 -0.003 0.000 2.277 195 V HA -0.367 3.774 4.120 0.035 0.000 0.253 195 V C 2.580 178.681 176.094 0.012 0.000 1.067 195 V CA 2.027 64.328 62.300 0.003 0.000 1.047 195 V CB -0.982 30.840 31.823 -0.002 0.000 0.649 195 V HN 0.391 nan 8.190 nan 0.000 0.447 196 C N -0.679 118.626 119.300 0.010 0.000 2.419 196 C HA -0.117 4.364 4.460 0.035 0.000 0.281 196 C C 2.725 177.738 174.990 0.039 0.000 1.336 196 C CA 0.938 59.968 59.018 0.018 0.000 1.770 196 C CB -1.073 26.670 27.740 0.005 0.000 1.929 196 C HN 0.548 nan 8.230 nan 0.000 0.509 197 K N -0.091 120.329 120.400 0.033 0.000 2.186 197 K HA -0.061 4.280 4.320 0.035 0.000 0.202 197 K C 2.100 178.754 176.600 0.089 0.000 1.052 197 K CA 0.865 57.187 56.287 0.058 0.000 0.965 197 K CB -0.134 32.382 32.500 0.027 0.000 0.746 197 K HN 0.589 nan 8.250 nan 0.000 0.457 198 Q N 0.275 120.105 119.800 0.050 0.000 2.230 198 Q HA -0.048 4.312 4.340 0.035 0.000 0.202 198 Q C 1.886 177.906 176.000 0.033 0.000 0.963 198 Q CA 0.744 56.569 55.803 0.036 0.000 0.866 198 Q CB 0.253 29.001 28.738 0.018 0.000 0.931 198 Q HN 0.053 nan 8.270 nan 0.000 0.452 199 V N 0.035 119.975 119.914 0.044 0.000 2.809 199 V HA -0.209 3.932 4.120 0.035 0.000 0.256 199 V C 1.906 178.028 176.094 0.048 0.000 1.080 199 V CA 1.893 64.213 62.300 0.034 0.000 1.102 199 V CB -0.467 31.377 31.823 0.034 0.000 0.705 199 V HN 0.406 nan 8.190 nan 0.000 0.475 200 H N 0.362 119.429 119.070 -0.005 0.000 2.403 200 H HA -0.070 4.507 4.556 0.035 0.000 0.298 200 H C 1.940 177.265 175.328 -0.004 0.000 1.059 200 H CA 1.796 57.841 56.048 -0.005 0.000 1.363 200 H CB 0.055 29.814 29.762 -0.005 0.000 1.410 200 H HN 0.353 nan 8.280 nan 0.000 0.528 201 D N 0.362 120.724 120.400 -0.064 0.000 2.075 201 D HA -0.127 4.534 4.640 0.035 0.000 0.196 201 D C 2.011 178.241 176.300 -0.118 0.000 0.985 201 D CA 1.194 55.129 54.000 -0.108 0.000 0.834 201 D CB -0.287 40.507 40.800 -0.009 0.000 0.987 201 D HN 0.149 nan 8.370 nan 0.000 0.452 202 K N 0.285 120.649 120.400 -0.060 0.000 2.228 202 K HA -0.126 4.215 4.320 0.035 0.000 0.205 202 K C 1.722 178.281 176.600 -0.067 0.000 1.045 202 K CA 0.615 56.872 56.287 -0.049 0.000 0.931 202 K CB -0.469 32.016 32.500 -0.025 0.000 0.727 202 K HN 0.038 nan 8.250 nan 0.000 0.458 203 L N 0.111 121.275 121.223 -0.098 0.000 2.270 203 L HA 0.044 4.405 4.340 0.035 0.000 0.210 203 L C 0.372 177.166 176.870 -0.127 0.000 1.104 203 L CA 1.325 56.108 54.840 -0.096 0.000 0.804 203 L CB -0.457 41.552 42.059 -0.082 0.000 0.937 203 L HN 0.287 nan 8.230 nan 0.000 0.450 204 T N -2.617 111.819 114.554 -0.197 0.000 3.149 204 T HA 0.649 5.020 4.350 0.035 0.000 0.373 204 T C 0.104 174.737 174.700 -0.112 0.000 1.364 204 T CA -0.464 61.532 62.100 -0.174 0.000 1.110 204 T CB 0.745 69.448 68.868 -0.276 0.000 1.127 204 T HN 0.004 nan 8.240 nan 0.000 0.576 205 S N 0.000 115.657 115.700 -0.072 0.000 2.498 205 S HA 0.000 4.491 4.470 0.035 0.000 0.327 205 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 205 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517