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 1n73_1_D DATA FIRST_RESID 101 DATA SEQUENCE YSEVLRELER RIIHLQRRIN MQLQQLTLLQ HNIKTQVSQI LRVEVDIDVA DATA SEQUENCE LRACKGSCAR YLEYRLDKEK NLQLEKAASY IANLKFERFE 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 101 Y HA 0.000 nan 4.550 nan 0.000 0.201 101 Y C 0.000 175.901 175.900 0.002 0.000 1.272 101 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 101 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 102 S N 1.735 117.357 115.700 -0.130 0.000 2.641 102 S HA -0.026 4.444 4.470 0.000 0.000 0.239 102 S C 0.800 175.300 174.600 -0.168 0.000 0.972 102 S CA 1.471 59.546 58.200 -0.209 0.000 0.954 102 S CB -0.161 63.011 63.200 -0.046 0.000 0.767 102 S HN 0.476 nan 8.310 nan 0.000 0.539 103 E N -0.756 119.357 120.200 -0.144 0.000 2.603 103 E HA 0.090 4.440 4.350 0.000 0.000 0.218 103 E C 1.710 178.256 176.600 -0.090 0.000 0.878 103 E CA 0.385 56.729 56.400 -0.093 0.000 1.348 103 E CB 0.021 29.695 29.700 -0.044 0.000 1.318 103 E HN 0.455 nan 8.360 nan 0.000 0.673 104 V N -0.845 119.009 119.914 -0.101 0.000 2.825 104 V HA 0.073 4.193 4.120 0.000 0.000 0.246 104 V C 2.144 178.177 176.094 -0.102 0.000 1.068 104 V CA 0.662 62.928 62.300 -0.057 0.000 1.088 104 V CB -0.317 31.519 31.823 0.021 0.000 0.733 104 V HN 0.110 nan 8.190 nan 0.000 0.468 105 L N 0.958 122.023 121.223 -0.263 0.000 2.049 105 L HA 0.152 4.492 4.340 0.000 0.000 0.203 105 L C 2.773 179.530 176.870 -0.189 0.000 1.074 105 L CA 1.754 56.419 54.840 -0.292 0.000 0.749 105 L CB -0.697 40.920 42.059 -0.736 0.000 0.907 105 L HN 0.134 nan 8.230 nan 0.000 0.439 106 R N -0.418 119.958 120.500 -0.207 0.000 2.117 106 R HA -0.221 4.119 4.340 0.000 0.000 0.243 106 R C 2.180 178.435 176.300 -0.076 0.000 1.143 106 R CA 1.555 57.582 56.100 -0.121 0.000 0.968 106 R CB -0.346 29.889 30.300 -0.109 0.000 0.863 106 R HN 0.391 nan 8.270 nan 0.000 0.444 107 E N 1.074 121.229 120.200 -0.074 0.000 2.152 107 E HA -0.096 4.254 4.350 0.000 0.000 0.192 107 E C 1.750 178.328 176.600 -0.038 0.000 0.983 107 E CA 0.677 57.048 56.400 -0.047 0.000 0.818 107 E CB -0.125 29.549 29.700 -0.042 0.000 0.758 107 E HN 0.287 nan 8.360 nan 0.000 0.467 108 L N 0.251 121.448 121.223 -0.042 0.000 2.093 108 L HA -0.115 4.225 4.340 0.000 0.000 0.208 108 L C 1.938 178.800 176.870 -0.012 0.000 1.085 108 L CA 1.433 56.261 54.840 -0.022 0.000 0.755 108 L CB -0.183 41.868 42.059 -0.012 0.000 0.904 108 L HN 0.168 nan 8.230 nan 0.000 0.435 109 E N -0.117 120.069 120.200 -0.024 0.000 2.160 109 E HA -0.304 4.046 4.350 0.000 0.000 0.195 109 E C 2.134 178.738 176.600 0.005 0.000 0.991 109 E CA 1.552 57.946 56.400 -0.010 0.000 0.810 109 E CB -0.093 29.591 29.700 -0.025 0.000 0.742 109 E HN 0.557 nan 8.360 nan 0.000 0.466 110 R N 1.775 122.276 120.500 0.001 0.000 2.057 110 R HA -0.111 4.229 4.340 0.000 0.000 0.229 110 R C 2.261 178.592 176.300 0.051 0.000 1.136 110 R CA 1.577 57.689 56.100 0.020 0.000 0.952 110 R CB -0.421 29.883 30.300 0.007 0.000 0.848 110 R HN 0.044 nan 8.270 nan 0.000 0.430 111 R N 0.325 120.837 120.500 0.020 0.000 2.377 111 R HA 0.001 4.341 4.340 0.000 0.000 0.207 111 R C 1.487 177.838 176.300 0.085 0.000 1.075 111 R CA 0.801 56.912 56.100 0.017 0.000 1.035 111 R CB -0.184 30.076 30.300 -0.066 0.000 0.857 111 R HN 0.278 nan 8.270 nan 0.000 0.475 112 I N 0.744 121.353 120.570 0.065 0.000 2.364 112 I HA -0.084 4.086 4.170 0.000 0.000 0.241 112 I C 2.109 178.268 176.117 0.069 0.000 1.082 112 I CA 0.603 61.940 61.300 0.061 0.000 1.401 112 I CB -0.648 37.376 38.000 0.038 0.000 1.126 112 I HN 0.081 nan 8.210 nan 0.000 0.429 113 I N 0.798 121.403 120.570 0.058 0.000 2.151 113 I HA -0.341 3.829 4.170 0.000 0.000 0.243 113 I C 2.579 178.722 176.117 0.042 0.000 1.080 113 I CA 1.569 62.891 61.300 0.037 0.000 1.339 113 I CB -0.937 37.080 38.000 0.028 0.000 1.039 113 I HN 0.302 nan 8.210 nan 0.000 0.409 114 H N 0.655 119.719 119.070 -0.010 0.000 2.268 114 H HA -0.270 4.286 4.556 0.000 0.000 0.288 114 H C 2.202 177.524 175.328 -0.010 0.000 1.088 114 H CA 2.563 58.605 56.048 -0.010 0.000 1.182 114 H CB -0.506 29.252 29.762 -0.007 0.000 1.348 114 H HN 0.243 nan 8.280 nan 0.000 0.499 115 L N -0.088 121.185 121.223 0.084 0.000 1.971 115 L HA -0.295 4.045 4.340 0.000 0.000 0.215 115 L C 2.855 179.698 176.870 -0.045 0.000 1.072 115 L CA 1.930 56.782 54.840 0.020 0.000 0.758 115 L CB -0.692 41.414 42.059 0.079 0.000 0.889 115 L HN 0.516 nan 8.230 nan 0.000 0.433 116 Q N -0.433 119.354 119.800 -0.022 0.000 2.224 116 Q HA -0.293 4.047 4.340 0.000 0.000 0.213 116 Q C 2.270 178.217 176.000 -0.088 0.000 0.998 116 Q CA 2.044 57.820 55.803 -0.046 0.000 0.895 116 Q CB -0.212 28.505 28.738 -0.036 0.000 0.926 116 Q HN 0.538 nan 8.270 nan 0.000 0.417 117 R N 0.129 120.562 120.500 -0.112 0.000 2.064 117 R HA -0.098 4.242 4.340 0.000 0.000 0.228 117 R C 2.360 178.574 176.300 -0.143 0.000 1.144 117 R CA 1.240 57.258 56.100 -0.138 0.000 0.932 117 R CB -0.585 29.612 30.300 -0.171 0.000 0.833 117 R HN 0.171 nan 8.270 nan 0.000 0.429 118 R N 0.893 121.281 120.500 -0.187 0.000 2.119 118 R HA -0.191 4.150 4.340 0.000 0.000 0.246 118 R C 2.243 178.495 176.300 -0.081 0.000 1.146 118 R CA 1.612 57.627 56.100 -0.141 0.000 0.962 118 R CB -0.235 29.981 30.300 -0.139 0.000 0.863 118 R HN 0.162 nan 8.270 nan 0.000 0.442 119 I N 1.879 122.409 120.570 -0.066 0.000 2.069 119 I HA -0.342 3.828 4.170 0.000 0.000 0.237 119 I C 1.848 177.933 176.117 -0.052 0.000 1.053 119 I CA 1.571 62.848 61.300 -0.039 0.000 1.311 119 I CB -1.597 36.387 38.000 -0.026 0.000 1.030 119 I HN 0.325 nan 8.210 nan 0.000 0.398 120 N N 0.253 118.902 118.700 -0.084 0.000 2.242 120 N HA -0.257 4.483 4.740 0.000 0.000 0.191 120 N C 1.729 177.195 175.510 -0.073 0.000 1.005 120 N CA 1.490 54.481 53.050 -0.098 0.000 0.877 120 N CB -0.325 38.085 38.487 -0.128 0.000 0.983 120 N HN 0.300 nan 8.380 nan 0.000 0.439 121 M N 1.146 120.706 119.600 -0.067 0.000 2.334 121 M HA 0.008 4.488 4.480 0.000 0.000 0.266 121 M C 1.828 178.106 176.300 -0.036 0.000 1.082 121 M CA 0.964 56.232 55.300 -0.053 0.000 1.141 121 M CB -0.088 32.478 32.600 -0.057 0.000 1.380 121 M HN -0.018 nan 8.290 nan 0.000 0.440 122 Q N 0.225 120.007 119.800 -0.030 0.000 2.030 122 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 122 Q C 2.187 178.182 176.000 -0.008 0.000 0.986 122 Q CA 1.801 57.596 55.803 -0.014 0.000 0.843 122 Q CB -1.025 27.711 28.738 -0.004 0.000 0.904 122 Q HN 0.504 nan 8.270 nan 0.000 0.420 123 L N 0.734 121.952 121.223 -0.008 0.000 2.012 123 L HA -0.249 4.091 4.340 0.000 0.000 0.210 123 L C 2.827 179.690 176.870 -0.013 0.000 1.073 123 L CA 1.759 56.598 54.840 -0.001 0.000 0.748 123 L CB -0.722 41.337 42.059 -0.000 0.000 0.891 123 L HN 0.321 nan 8.230 nan 0.000 0.431 124 Q N 0.221 120.004 119.800 -0.028 0.000 2.135 124 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 124 Q C 2.202 178.189 176.000 -0.023 0.000 0.981 124 Q CA 1.794 57.578 55.803 -0.032 0.000 0.856 124 Q CB -0.008 28.705 28.738 -0.043 0.000 0.902 124 Q HN 0.560 nan 8.270 nan 0.000 0.425 125 Q N -0.115 119.674 119.800 -0.018 0.000 2.123 125 Q HA -0.065 4.275 4.340 0.000 0.000 0.199 125 Q C 2.199 178.198 176.000 -0.002 0.000 0.966 125 Q CA 1.177 56.974 55.803 -0.011 0.000 0.845 125 Q CB 0.066 28.798 28.738 -0.010 0.000 0.907 125 Q HN 0.423 nan 8.270 nan 0.000 0.439 126 L N -0.125 121.098 121.223 0.001 0.000 2.109 126 L HA -0.139 4.201 4.340 0.000 0.000 0.207 126 L C 2.363 179.241 176.870 0.013 0.000 1.086 126 L CA 0.982 55.827 54.840 0.009 0.000 0.760 126 L CB -0.487 41.579 42.059 0.012 0.000 0.910 126 L HN 0.237 nan 8.230 nan 0.000 0.437 127 T N 0.473 115.031 114.554 0.007 0.000 2.720 127 T HA -0.193 4.157 4.350 0.000 0.000 0.268 127 T C 1.866 176.583 174.700 0.028 0.000 1.037 127 T CA 1.233 63.340 62.100 0.012 0.000 1.144 127 T CB -0.165 68.701 68.868 -0.003 0.000 0.864 127 T HN 0.193 nan 8.240 nan 0.000 0.444 128 L N 0.497 121.727 121.223 0.012 0.000 2.093 128 L HA -0.002 4.338 4.340 0.000 0.000 0.208 128 L C 2.054 178.956 176.870 0.053 0.000 1.085 128 L CA 1.629 56.477 54.840 0.014 0.000 0.755 128 L CB -0.837 41.212 42.059 -0.017 0.000 0.904 128 L HN 0.239 nan 8.230 nan 0.000 0.435 129 L N 0.217 121.463 121.223 0.038 0.000 2.093 129 L HA -0.171 4.169 4.340 0.000 0.000 0.208 129 L C 2.781 179.680 176.870 0.048 0.000 1.085 129 L CA 1.680 56.543 54.840 0.039 0.000 0.755 129 L CB -0.939 41.134 42.059 0.023 0.000 0.904 129 L HN 0.440 nan 8.230 nan 0.000 0.435 130 Q N -1.373 118.456 119.800 0.048 0.000 2.167 130 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 130 Q C 2.228 178.257 176.000 0.050 0.000 0.970 130 Q CA 1.378 57.204 55.803 0.038 0.000 0.855 130 Q CB -0.167 28.587 28.738 0.026 0.000 0.911 130 Q HN 0.603 nan 8.270 nan 0.000 0.438 131 H N 0.461 119.524 119.070 -0.012 0.000 2.403 131 H HA 0.040 4.596 4.556 0.000 0.000 0.298 131 H C 0.986 176.311 175.328 -0.006 0.000 1.059 131 H CA 1.435 57.476 56.048 -0.012 0.000 1.363 131 H CB 0.137 29.890 29.762 -0.014 0.000 1.410 131 H HN 0.449 nan 8.280 nan 0.000 0.528 132 N N 0.003 118.805 118.700 0.170 0.000 2.396 132 N HA -0.021 4.719 4.740 0.000 0.000 0.180 132 N C 1.701 177.227 175.510 0.027 0.000 1.028 132 N CA 0.556 53.673 53.050 0.112 0.000 0.893 132 N CB 0.347 38.889 38.487 0.091 0.000 0.967 132 N HN 0.337 nan 8.380 nan 0.000 0.440 133 I N 0.590 121.165 120.570 0.008 0.000 3.030 133 I HA -0.097 4.073 4.170 0.000 0.000 0.270 133 I C 2.296 178.394 176.117 -0.032 0.000 1.211 133 I CA 0.518 61.815 61.300 -0.005 0.000 1.479 133 I CB 0.024 38.026 38.000 0.004 0.000 1.105 133 I HN 0.075 nan 8.210 nan 0.000 0.447 134 K N 1.234 121.587 120.400 -0.078 0.000 2.155 134 K HA -0.130 4.190 4.320 0.000 0.000 0.203 134 K C 2.075 178.603 176.600 -0.119 0.000 1.052 134 K CA 1.835 58.052 56.287 -0.116 0.000 0.948 134 K CB 0.045 32.417 32.500 -0.213 0.000 0.728 134 K HN 0.379 nan 8.250 nan 0.000 0.448 135 T N -0.939 113.541 114.554 -0.122 0.000 2.706 135 T HA -0.104 4.246 4.350 0.000 0.000 0.255 135 T C 1.965 176.647 174.700 -0.029 0.000 1.048 135 T CA 0.658 62.715 62.100 -0.072 0.000 1.153 135 T CB -0.508 68.344 68.868 -0.028 0.000 0.865 135 T HN 0.219 nan 8.240 nan 0.000 0.414 136 Q N 0.702 120.494 119.800 -0.013 0.000 2.047 136 Q HA -0.162 4.178 4.340 0.000 0.000 0.211 136 Q C 2.622 178.619 176.000 -0.004 0.000 1.005 136 Q CA 2.108 57.910 55.803 -0.003 0.000 0.866 136 Q CB -1.072 27.668 28.738 0.003 0.000 0.938 136 Q HN 0.403 nan 8.270 nan 0.000 0.414 137 V N 0.747 120.657 119.914 -0.007 0.000 2.278 137 V HA -0.320 3.800 4.120 0.000 0.000 0.251 137 V C 2.531 178.624 176.094 -0.003 0.000 1.062 137 V CA 2.153 64.451 62.300 -0.003 0.000 1.038 137 V CB -0.784 31.036 31.823 -0.005 0.000 0.646 137 V HN 0.455 nan 8.190 nan 0.000 0.447 138 S N -1.516 114.177 115.700 -0.012 0.000 2.383 138 S HA -0.273 4.197 4.470 0.000 0.000 0.229 138 S C 1.977 176.575 174.600 -0.003 0.000 1.030 138 S CA 2.125 60.319 58.200 -0.010 0.000 1.002 138 S CB -0.147 63.040 63.200 -0.022 0.000 0.829 138 S HN 0.729 nan 8.310 nan 0.000 0.467 139 Q N -0.166 119.632 119.800 -0.003 0.000 2.089 139 Q HA 0.172 4.512 4.340 0.000 0.000 0.195 139 Q C 2.279 178.281 176.000 0.002 0.000 0.963 139 Q CA 1.195 56.998 55.803 0.000 0.000 0.834 139 Q CB -0.160 28.578 28.738 -0.000 0.000 0.906 139 Q HN 0.561 nan 8.270 nan 0.000 0.452 140 I N 0.759 121.332 120.570 0.004 0.000 2.264 140 I HA -0.289 3.881 4.170 0.000 0.000 0.248 140 I C 2.263 178.389 176.117 0.015 0.000 1.111 140 I CA 0.681 61.985 61.300 0.007 0.000 1.382 140 I CB -0.196 37.809 38.000 0.010 0.000 1.060 140 I HN 0.212 nan 8.210 nan 0.000 0.418 141 L N 1.055 122.288 121.223 0.016 0.000 1.955 141 L HA -0.248 4.092 4.340 0.000 0.000 0.213 141 L C 2.733 179.617 176.870 0.023 0.000 1.072 141 L CA 1.892 56.746 54.840 0.023 0.000 0.755 141 L CB -0.656 41.413 42.059 0.017 0.000 0.888 141 L HN 0.106 nan 8.230 nan 0.000 0.432 142 R N -0.751 119.758 120.500 0.015 0.000 2.132 142 R HA -0.211 4.129 4.340 0.000 0.000 0.233 142 R C 2.024 178.330 176.300 0.011 0.000 1.125 142 R CA 2.916 59.023 56.100 0.012 0.000 0.914 142 R CB -0.811 29.493 30.300 0.006 0.000 0.845 142 R HN 0.318 nan 8.270 nan 0.000 0.431 143 V N 1.546 121.462 119.914 0.002 0.000 2.527 143 V HA -0.277 3.843 4.120 0.000 0.000 0.255 143 V C 2.385 178.470 176.094 -0.015 0.000 1.081 143 V CA 2.311 64.606 62.300 -0.009 0.000 1.092 143 V CB -0.863 30.951 31.823 -0.016 0.000 0.673 143 V HN 0.534 nan 8.190 nan 0.000 0.470 144 E N 0.507 120.712 120.200 0.007 0.000 2.006 144 E HA -0.180 4.170 4.350 0.000 0.000 0.192 144 E C 2.243 178.874 176.600 0.052 0.000 0.993 144 E CA 1.810 58.227 56.400 0.028 0.000 0.808 144 E CB -0.097 29.656 29.700 0.088 0.000 0.764 144 E HN 0.394 nan 8.360 nan 0.000 0.449 145 V N 1.981 121.933 119.914 0.063 0.000 2.380 145 V HA -0.280 3.840 4.120 0.000 0.000 0.251 145 V C 1.805 177.925 176.094 0.044 0.000 1.063 145 V CA 2.293 64.632 62.300 0.065 0.000 1.055 145 V CB -0.654 31.197 31.823 0.046 0.000 0.657 145 V HN 0.289 nan 8.190 nan 0.000 0.455 146 D N -0.421 119.990 120.400 0.019 0.000 2.219 146 D HA -0.039 4.601 4.640 0.000 0.000 0.205 146 D C 1.919 178.215 176.300 -0.006 0.000 0.970 146 D CA 1.012 55.017 54.000 0.007 0.000 0.851 146 D CB -0.099 40.700 40.800 -0.002 0.000 0.943 146 D HN 0.431 nan 8.370 nan 0.000 0.488 147 I N 0.098 120.650 120.570 -0.030 0.000 2.716 147 I HA -0.122 4.048 4.170 0.000 0.000 0.259 147 I C 1.864 177.950 176.117 -0.052 0.000 1.172 147 I CA 0.482 61.733 61.300 -0.081 0.000 1.478 147 I CB 0.106 37.994 38.000 -0.186 0.000 1.104 147 I HN -0.123 nan 8.210 nan 0.000 0.439 148 D N 1.117 121.546 120.400 0.048 0.000 2.097 148 D HA -0.130 4.510 4.640 0.000 0.000 0.197 148 D C 2.209 178.582 176.300 0.123 0.000 0.984 148 D CA 1.301 55.419 54.000 0.196 0.000 0.826 148 D CB 0.121 41.078 40.800 0.261 0.000 0.973 148 D HN 0.071 nan 8.370 nan 0.000 0.460 149 V N 0.981 120.940 119.914 0.075 0.000 2.407 149 V HA -0.173 3.947 4.120 0.000 0.000 0.248 149 V C 2.570 178.685 176.094 0.035 0.000 1.055 149 V CA 1.789 64.119 62.300 0.051 0.000 1.049 149 V CB -0.829 31.014 31.823 0.033 0.000 0.662 149 V HN 0.289 nan 8.190 nan 0.000 0.455 150 A N -0.734 122.100 122.820 0.024 0.000 2.016 150 A HA 0.016 4.336 4.320 0.000 0.000 0.217 150 A C 2.094 179.692 177.584 0.024 0.000 1.162 150 A CA 0.855 52.899 52.037 0.012 0.000 0.662 150 A CB -0.277 18.722 19.000 -0.003 0.000 0.812 150 A HN 0.373 nan 8.150 nan 0.000 0.450 151 L N 0.025 121.280 121.223 0.054 0.000 2.109 151 L HA -0.070 4.271 4.340 0.000 0.000 0.207 151 L C 2.536 179.482 176.870 0.127 0.000 1.086 151 L CA 1.489 56.392 54.840 0.105 0.000 0.760 151 L CB -1.212 40.936 42.059 0.149 0.000 0.910 151 L HN 0.453 nan 8.230 nan 0.000 0.437 152 R N -0.089 120.471 120.500 0.100 0.000 2.091 152 R HA -0.137 4.203 4.340 0.000 0.000 0.238 152 R C 2.128 178.362 176.300 -0.110 0.000 1.136 152 R CA 1.363 57.477 56.100 0.024 0.000 0.959 152 R CB -0.582 29.744 30.300 0.043 0.000 0.856 152 R HN 0.304 nan 8.270 nan 0.000 0.437 153 A N 0.923 123.710 122.820 -0.055 0.000 2.148 153 A HA -0.202 4.118 4.320 0.000 0.000 0.222 153 A C 2.259 179.777 177.584 -0.109 0.000 1.161 153 A CA 1.517 53.512 52.037 -0.070 0.000 0.662 153 A CB -0.799 18.181 19.000 -0.034 0.000 0.799 153 A HN 0.489 nan 8.150 nan 0.000 0.466 154 C N -1.062 118.160 119.300 -0.129 0.000 2.464 154 C HA 0.052 4.512 4.460 0.000 0.000 0.278 154 C C 2.487 177.298 174.990 -0.298 0.000 1.375 154 C CA 0.766 59.705 59.018 -0.131 0.000 1.761 154 C CB -0.874 26.868 27.740 0.002 0.000 1.944 154 C HN 0.742 nan 8.230 nan 0.000 0.509 155 K N 1.363 121.370 120.400 -0.655 0.000 2.103 155 K HA -0.137 4.183 4.320 0.000 0.000 0.207 155 K C 1.604 178.004 176.600 -0.332 0.000 1.048 155 K CA 1.781 57.556 56.287 -0.852 0.000 0.930 155 K CB -0.351 31.566 32.500 -0.972 0.000 0.716 155 K HN 0.532 nan 8.250 nan 0.000 0.444 156 G N -0.408 108.259 108.800 -0.222 0.000 3.609 156 G HA2 0.043 4.003 3.960 0.000 0.000 0.280 156 G HA3 0.043 4.003 3.960 0.000 0.000 0.280 156 G C 0.573 175.421 174.900 -0.086 0.000 1.155 156 G CA -0.004 45.024 45.100 -0.121 0.000 0.876 156 G HN 0.302 nan 8.290 nan 0.000 0.535 157 S N -1.469 114.177 115.700 -0.090 0.000 3.084 157 S HA 0.132 4.602 4.470 0.000 0.000 0.262 157 S C 0.763 175.347 174.600 -0.027 0.000 1.081 157 S CA 0.196 58.365 58.200 -0.051 0.000 0.855 157 S CB 0.212 63.384 63.200 -0.047 0.000 0.857 157 S HN 0.260 nan 8.310 nan 0.000 0.449 158 C N 2.586 121.874 119.300 -0.020 0.000 2.365 158 C HA 0.902 5.362 4.460 0.000 0.000 0.349 158 C C 1.947 176.955 174.990 0.029 0.000 1.191 158 C CA -0.447 58.581 59.018 0.016 0.000 2.114 158 C CB 0.701 28.468 27.740 0.046 0.000 2.367 158 C HN 0.681 nan 8.230 nan 0.000 0.530 159 A N 2.623 125.463 122.820 0.034 0.000 2.404 159 A HA -0.026 4.294 4.320 0.000 0.000 0.189 159 A C 1.299 178.922 177.584 0.065 0.000 1.145 159 A CA 1.092 53.151 52.037 0.038 0.000 0.839 159 A CB -0.613 18.405 19.000 0.030 0.000 0.848 159 A HN 0.868 nan 8.150 nan 0.000 0.545 160 R N -1.768 118.773 120.500 0.068 0.000 2.827 160 R HA 0.280 4.620 4.340 0.000 0.000 0.269 160 R C -0.933 175.465 176.300 0.163 0.000 1.048 160 R CA 0.365 56.519 56.100 0.090 0.000 1.173 160 R CB 0.259 30.592 30.300 0.055 0.000 1.070 160 R HN 0.647 nan 8.270 nan 0.000 0.498 161 Y N 1.101 121.407 120.300 0.010 0.000 2.504 161 Y HA 0.227 4.777 4.550 0.000 0.000 0.344 161 Y C -1.063 174.847 175.900 0.018 0.000 1.023 161 Y CA -0.911 57.197 58.100 0.014 0.000 1.020 161 Y CB 0.818 39.285 38.460 0.013 0.000 1.282 161 Y HN 0.302 nan 8.280 nan 0.000 0.454 162 L N 2.475 123.437 121.223 -0.436 0.000 2.718 162 L HA 0.551 4.891 4.340 0.000 0.000 0.166 162 L C -0.679 175.604 176.870 -0.978 0.000 1.893 162 L CA -0.082 54.450 54.840 -0.513 0.000 2.845 162 L CB 0.168 42.130 42.059 -0.162 0.000 2.993 162 L HN 0.889 nan 8.230 nan 0.000 0.684 163 E N -0.886 119.075 120.200 -0.399 0.000 3.769 163 E HA 0.051 4.401 4.350 0.000 0.000 0.370 163 E C -1.786 174.814 176.600 0.000 0.000 1.080 163 E CA -0.171 56.102 56.400 -0.212 0.000 0.692 163 E CB -0.017 29.507 29.700 -0.294 0.000 1.258 163 E HN 0.292 nan 8.360 nan 0.000 0.514 164 Y N 4.275 124.563 120.300 -0.019 0.000 2.286 164 Y HA 0.648 5.198 4.550 0.000 0.000 0.347 164 Y C -0.027 175.876 175.900 0.004 0.000 1.351 164 Y CA 0.564 58.660 58.100 -0.005 0.000 1.640 164 Y CB 0.677 39.146 38.460 0.015 0.000 1.560 164 Y HN 0.630 nan 8.280 nan 0.000 0.574 165 R N 1.575 121.609 120.500 -0.776 0.000 3.466 165 R HA 0.156 4.496 4.340 0.000 0.000 0.262 165 R C -2.229 173.706 176.300 -0.607 0.000 0.997 165 R CA -0.830 54.999 56.100 -0.450 0.000 0.978 165 R CB -0.548 29.613 30.300 -0.232 0.000 1.256 165 R HN 0.700 nan 8.270 nan 0.000 0.536 166 L N 1.053 122.114 121.223 -0.270 0.000 2.371 166 L HA 0.251 4.591 4.340 0.000 0.000 0.234 166 L C 1.055 177.827 176.870 -0.164 0.000 1.230 166 L CA 1.340 56.079 54.840 -0.168 0.000 0.825 166 L CB -0.007 42.021 42.059 -0.051 0.000 1.157 166 L HN 0.823 nan 8.230 nan 0.000 0.565 167 D N -2.730 117.617 120.400 -0.089 0.000 3.402 167 D HA 0.178 4.818 4.640 0.000 0.000 0.287 167 D C 0.547 176.825 176.300 -0.038 0.000 1.365 167 D CA -0.069 53.890 54.000 -0.069 0.000 1.012 167 D CB 0.690 41.455 40.800 -0.059 0.000 1.325 167 D HN 0.318 nan 8.370 nan 0.000 0.627 168 K N 0.527 120.911 120.400 -0.027 0.000 1.967 168 K HA 0.083 4.403 4.320 0.000 0.000 0.212 168 K C 0.150 176.744 176.600 -0.010 0.000 1.044 168 K CA 1.006 57.282 56.287 -0.017 0.000 0.942 168 K CB -0.385 32.107 32.500 -0.014 0.000 0.726 168 K HN 0.285 nan 8.250 nan 0.000 0.440 169 E N 0.287 120.484 120.200 -0.005 0.000 2.267 169 E HA -0.121 4.229 4.350 0.000 0.000 0.237 169 E C -0.391 176.210 176.600 0.001 0.000 1.170 169 E CA 0.800 57.201 56.400 0.002 0.000 0.704 169 E CB -1.400 28.302 29.700 0.004 0.000 1.234 169 E HN 0.651 nan 8.360 nan 0.000 0.397 170 K N -0.738 119.662 120.400 0.000 0.000 2.551 170 K HA 0.009 4.329 4.320 0.000 0.000 0.192 170 K C 1.296 177.898 176.600 0.003 0.000 1.027 170 K CA 0.212 56.499 56.287 -0.000 0.000 1.059 170 K CB 0.253 32.752 32.500 -0.001 0.000 0.831 170 K HN 0.140 nan 8.250 nan 0.000 0.508 171 N N 1.944 120.648 118.700 0.006 0.000 2.058 171 N HA -0.170 4.570 4.740 0.000 0.000 0.191 171 N C 1.683 177.199 175.510 0.009 0.000 1.037 171 N CA 1.001 54.057 53.050 0.009 0.000 0.848 171 N CB -0.175 38.319 38.487 0.012 0.000 1.021 171 N HN 0.282 nan 8.380 nan 0.000 0.422 172 L N 1.964 123.191 121.223 0.008 0.000 2.187 172 L HA -0.116 4.224 4.340 0.000 0.000 0.213 172 L C 2.148 179.022 176.870 0.007 0.000 1.100 172 L CA 1.525 56.369 54.840 0.008 0.000 0.765 172 L CB -0.555 41.507 42.059 0.005 0.000 0.904 172 L HN 0.214 nan 8.230 nan 0.000 0.437 173 Q N -0.649 119.153 119.800 0.003 0.000 2.172 173 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 173 Q C 2.240 178.244 176.000 0.007 0.000 0.964 173 Q CA 1.499 57.302 55.803 -0.000 0.000 0.855 173 Q CB -0.211 28.525 28.738 -0.004 0.000 0.918 173 Q HN 0.569 nan 8.270 nan 0.000 0.444 174 L N 1.093 122.322 121.223 0.010 0.000 2.072 174 L HA -0.124 4.216 4.340 0.000 0.000 0.205 174 L C 2.602 179.486 176.870 0.023 0.000 1.079 174 L CA 1.147 55.996 54.840 0.015 0.000 0.752 174 L CB -0.747 41.320 42.059 0.013 0.000 0.906 174 L HN 0.216 nan 8.230 nan 0.000 0.436 175 E N 1.948 122.162 120.200 0.023 0.000 2.110 175 E HA -0.241 4.109 4.350 0.000 0.000 0.193 175 E C 1.839 178.471 176.600 0.054 0.000 0.988 175 E CA 1.467 57.885 56.400 0.030 0.000 0.804 175 E CB -0.042 29.671 29.700 0.022 0.000 0.745 175 E HN 0.470 nan 8.360 nan 0.000 0.458 176 K N 0.588 121.019 120.400 0.050 0.000 2.020 176 K HA -0.143 4.177 4.320 0.000 0.000 0.212 176 K C 2.347 179.017 176.600 0.116 0.000 1.050 176 K CA 1.867 58.198 56.287 0.073 0.000 0.929 176 K CB -0.274 32.232 32.500 0.009 0.000 0.714 176 K HN 0.220 nan 8.250 nan 0.000 0.443 177 A N 1.477 124.339 122.820 0.070 0.000 1.835 177 A HA 0.031 4.351 4.320 0.000 0.000 0.213 177 A C 2.411 180.038 177.584 0.071 0.000 1.210 177 A CA 1.419 53.501 52.037 0.075 0.000 0.605 177 A CB -1.041 17.983 19.000 0.040 0.000 0.860 177 A HN 0.308 nan 8.150 nan 0.000 0.447 178 A N -0.881 121.967 122.820 0.046 0.000 2.171 178 A HA -0.188 4.132 4.320 0.000 0.000 0.223 178 A C 2.215 179.820 177.584 0.034 0.000 1.166 178 A CA 2.713 54.770 52.037 0.034 0.000 0.668 178 A CB -0.572 18.443 19.000 0.025 0.000 0.807 178 A HN 0.712 nan 8.150 nan 0.000 0.475 179 S N -3.391 112.340 115.700 0.052 0.000 3.142 179 S HA 0.051 4.521 4.470 0.000 0.000 0.223 179 S C 1.532 176.150 174.600 0.029 0.000 0.939 179 S CA 0.418 58.638 58.200 0.033 0.000 0.826 179 S CB -0.577 62.643 63.200 0.032 0.000 0.823 179 S HN 0.429 nan 8.310 nan 0.000 0.612 180 Y N 3.432 123.731 120.300 -0.001 0.000 2.723 180 Y HA -0.001 4.549 4.550 0.000 0.000 0.286 180 Y C 1.087 176.988 175.900 0.001 0.000 1.159 180 Y CA 1.162 59.262 58.100 0.000 0.000 1.442 180 Y CB -0.624 37.835 38.460 -0.002 0.000 0.959 180 Y HN 0.420 nan 8.280 nan 0.000 0.581 181 I N -2.009 118.608 120.570 0.077 0.000 2.426 181 I HA 0.187 4.357 4.170 0.000 0.000 0.282 181 I C 1.368 177.482 176.117 -0.004 0.000 1.064 181 I CA 0.359 61.688 61.300 0.047 0.000 2.047 181 I CB -0.366 37.656 38.000 0.037 0.000 1.497 181 I HN 0.075 nan 8.210 nan 0.000 0.899 182 A N 3.642 126.433 122.820 -0.048 0.000 2.259 182 A HA -0.132 4.188 4.320 0.000 0.000 0.212 182 A C 1.817 179.393 177.584 -0.013 0.000 1.178 182 A CA 0.766 52.762 52.037 -0.068 0.000 0.734 182 A CB -0.698 18.226 19.000 -0.127 0.000 0.774 182 A HN 0.763 nan 8.150 nan 0.000 0.481 183 N N 0.447 119.144 118.700 -0.005 0.000 2.417 183 N HA -0.158 4.582 4.740 0.000 0.000 0.187 183 N C 1.421 176.951 175.510 0.034 0.000 1.027 183 N CA 1.090 54.131 53.050 -0.015 0.000 0.891 183 N CB -0.424 38.042 38.487 -0.034 0.000 0.956 183 N HN 0.591 nan 8.380 nan 0.000 0.442 184 L N 1.210 122.453 121.223 0.034 0.000 1.908 184 L HA -0.145 4.195 4.340 0.000 0.000 0.227 184 L C 1.045 177.966 176.870 0.085 0.000 1.087 184 L CA 1.202 56.072 54.840 0.050 0.000 0.797 184 L CB -0.721 41.351 42.059 0.022 0.000 0.893 184 L HN -0.000 nan 8.230 nan 0.000 0.432 185 K N 1.345 121.776 120.400 0.051 0.000 1.826 185 K HA -0.122 4.198 4.320 0.000 0.000 0.214 185 K C -0.668 176.003 176.600 0.119 0.000 1.139 185 K CA 0.288 56.602 56.287 0.045 0.000 1.311 185 K CB -0.747 31.761 32.500 0.013 0.000 1.014 185 K HN 0.123 nan 8.250 nan 0.000 0.272 186 F N 3.550 123.464 119.950 -0.061 0.000 2.646 186 F HA 0.086 4.613 4.527 0.000 0.000 0.336 186 F C 0.231 175.960 175.800 -0.118 0.000 1.437 186 F CA -1.235 56.727 58.000 -0.064 0.000 1.142 186 F CB 0.149 39.133 39.000 -0.026 0.000 1.530 186 F HN 0.227 nan 8.300 nan 0.000 0.591 187 E N 2.889 122.830 120.200 -0.432 0.000 2.416 187 E HA 0.181 4.531 4.350 0.000 0.000 0.254 187 E C -0.791 175.295 176.600 -0.857 0.000 1.241 187 E CA -0.279 55.806 56.400 -0.526 0.000 0.969 187 E CB 0.563 30.019 29.700 -0.407 0.000 0.999 187 E HN 0.463 nan 8.360 nan 0.000 0.481 188 R N 0.976 121.087 120.500 -0.648 0.000 2.589 188 R HA 0.456 4.796 4.340 0.000 0.000 0.293 188 R C -0.302 175.696 176.300 -0.503 0.000 0.963 188 R CA -0.760 54.994 56.100 -0.577 0.000 0.905 188 R CB 0.073 30.208 30.300 -0.275 0.000 1.144 188 R HN 0.342 nan 8.270 nan 0.000 0.459 189 F N 0.490 120.357 119.950 -0.139 0.000 2.380 189 F HA 0.390 4.917 4.527 0.000 0.000 0.319 189 F C 0.933 176.694 175.800 -0.065 0.000 1.113 189 F CA -0.768 57.180 58.000 -0.087 0.000 1.056 189 F CB 0.258 39.217 39.000 -0.069 0.000 1.289 189 F HN 0.574 nan 8.300 nan 0.000 0.515 190 E N 0.000 120.293 120.200 0.155 0.000 2.725 190 E HA 0.000 4.350 4.350 0.000 0.000 0.291 190 E CA 0.000 56.445 56.400 0.075 0.000 0.976 190 E CB 0.000 29.743 29.700 0.072 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440