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 1czw_1_A DATA FIRST_RESID 101 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRANLQSLL 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 101 T HA 0.000 nan 4.350 nan 0.000 0.000 101 T C 0.000 174.686 174.700 -0.023 0.000 0.000 101 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 101 T CB 0.000 68.859 68.868 -0.014 0.000 0.000 102 P HA 0.284 nan 4.420 nan 0.000 0.269 102 P C -0.697 176.577 177.300 -0.044 0.000 1.209 102 P CA -0.187 62.895 63.100 -0.029 0.000 0.776 102 P CB 0.573 32.260 31.700 -0.021 0.000 0.876 103 D N 0.806 121.176 120.400 -0.050 0.000 2.443 103 D HA 0.000 4.641 4.640 0.001 0.000 0.239 103 D C 0.965 177.222 176.300 -0.073 0.000 1.136 103 D CA -0.128 53.830 54.000 -0.069 0.000 0.879 103 D CB 0.597 41.359 40.800 -0.064 0.000 1.195 103 D HN 0.382 nan 8.370 nan 0.000 0.443 104 c N 2.447 120.986 118.600 -0.100 0.000 2.378 104 c HA 0.451 5.021 4.570 0.001 0.000 0.389 104 c C 0.234 174.260 174.090 -0.108 0.000 1.394 104 c CA 0.110 56.379 56.329 -0.100 0.000 2.275 104 c CB 0.489 42.923 42.510 -0.127 0.000 2.567 104 c HN 0.423 nan 8.230 nan 0.000 0.556 105 V N 0.972 120.802 119.914 -0.139 0.000 3.077 105 V HA 0.571 4.692 4.120 0.001 0.000 0.299 105 V C -1.331 174.678 176.094 -0.143 0.000 1.276 105 V CA 0.045 62.267 62.300 -0.130 0.000 0.993 105 V CB 2.229 33.967 31.823 -0.142 0.000 1.076 105 V HN 0.443 nan 8.190 nan 0.000 0.434 106 T N 3.980 118.466 114.554 -0.113 0.000 2.886 106 T HA 0.941 5.292 4.350 0.001 0.000 0.292 106 T C -0.156 174.491 174.700 -0.089 0.000 1.012 106 T CA 0.146 62.182 62.100 -0.106 0.000 0.982 106 T CB 1.377 70.196 68.868 -0.083 0.000 1.018 106 T HN 1.608 nan 8.240 nan 0.000 0.451 107 G N 2.048 110.796 108.800 -0.087 0.000 2.324 107 G HA2 0.395 4.356 3.960 0.001 0.000 0.293 107 G HA3 0.395 4.356 3.960 0.001 0.000 0.293 107 G C -1.930 172.935 174.900 -0.058 0.000 1.297 107 G CA -0.938 44.123 45.100 -0.065 0.000 0.853 107 G HN 0.496 nan 8.290 nan 0.000 0.535 108 K N -0.053 120.323 120.400 -0.040 0.000 2.154 108 K HA 0.520 4.841 4.320 0.001 0.000 0.264 108 K C 0.297 176.874 176.600 -0.038 0.000 1.008 108 K CA -0.537 55.737 56.287 -0.022 0.000 0.937 108 K CB 1.832 34.328 32.500 -0.007 0.000 1.002 108 K HN 0.352 nan 8.250 nan 0.000 0.469 109 V N 4.011 123.914 119.914 -0.019 0.000 2.470 109 V HA -0.029 4.092 4.120 0.001 0.000 0.276 109 V C 1.527 177.598 176.094 -0.039 0.000 1.040 109 V CA 0.137 62.414 62.300 -0.038 0.000 1.008 109 V CB 0.559 32.394 31.823 0.019 0.000 0.990 109 V HN 0.609 nan 8.190 nan 0.000 0.477 110 E N 4.131 124.269 120.200 -0.103 0.000 2.076 110 E HA 0.013 4.364 4.350 0.001 0.000 0.190 110 E C 0.043 176.666 176.600 0.037 0.000 0.979 110 E CA 1.213 57.581 56.400 -0.054 0.000 0.807 110 E CB 0.144 29.786 29.700 -0.096 0.000 0.761 110 E HN 0.867 nan 8.360 nan 0.000 0.454 111 Y N -2.382 117.918 120.300 -0.001 0.000 2.677 111 Y HA 0.530 5.081 4.550 0.000 0.000 0.334 111 Y C -0.602 175.275 175.900 -0.039 0.000 1.196 111 Y CA -1.232 56.863 58.100 -0.008 0.000 1.059 111 Y CB 0.809 39.261 38.460 -0.015 0.000 1.315 111 Y HN -0.164 nan 8.280 nan 0.000 0.455 112 T N -0.563 114.105 114.554 0.190 0.000 2.916 112 T HA 0.713 5.064 4.350 0.001 0.000 0.292 112 T C -1.423 173.232 174.700 -0.074 0.000 1.064 112 T CA -1.043 61.009 62.100 -0.081 0.000 1.011 112 T CB 2.464 71.230 68.868 -0.170 0.000 1.152 112 T HN 0.906 nan 8.240 nan 0.000 0.510 113 K N 0.696 120.875 120.400 -0.370 0.000 2.535 113 K HA 0.364 4.684 4.320 0.001 0.000 0.251 113 K C -2.114 174.365 176.600 -0.200 0.000 0.942 113 K CA -0.822 55.376 56.287 -0.148 0.000 0.798 113 K CB 2.230 34.723 32.500 -0.012 0.000 1.267 113 K HN 0.776 nan 8.250 nan 0.000 0.434 114 Y N 4.195 124.478 120.300 -0.029 0.000 2.350 114 Y HA 0.308 4.859 4.550 0.001 0.000 0.340 114 Y C -0.392 175.555 175.900 0.077 0.000 1.006 114 Y CA -0.154 58.040 58.100 0.157 0.000 1.166 114 Y CB 0.748 39.342 38.460 0.223 0.000 1.168 114 Y HN 0.550 nan 8.280 nan 0.000 0.502 115 N N 4.081 122.676 118.700 -0.175 0.000 2.489 115 N HA 0.026 4.767 4.740 0.001 0.000 0.284 115 N C 0.424 175.894 175.510 -0.067 0.000 1.158 115 N CA -0.255 52.740 53.050 -0.092 0.000 0.965 115 N CB 1.341 39.745 38.487 -0.138 0.000 1.195 115 N HN 0.832 nan 8.380 nan 0.000 0.506 116 D N 0.175 120.580 120.400 0.009 0.000 2.190 116 D HA -0.192 4.448 4.640 0.001 0.000 0.200 116 D C 0.392 176.698 176.300 0.010 0.000 0.992 116 D CA 1.313 55.339 54.000 0.043 0.000 0.854 116 D CB 0.071 40.884 40.800 0.021 0.000 0.936 116 D HN 0.596 nan 8.370 nan 0.000 0.462 117 D N -1.035 119.332 120.400 -0.055 0.000 2.325 117 D HA -0.019 4.622 4.640 0.001 0.000 0.234 117 D C -0.072 176.181 176.300 -0.079 0.000 1.122 117 D CA 0.074 54.041 54.000 -0.057 0.000 0.850 117 D CB -0.300 40.451 40.800 -0.082 0.000 0.921 117 D HN 0.165 nan 8.370 nan 0.000 0.513 118 D N -0.264 120.049 120.400 -0.145 0.000 3.059 118 D HA -0.170 4.471 4.640 0.001 0.000 0.220 118 D C 0.157 176.284 176.300 -0.287 0.000 1.169 118 D CA 1.436 55.273 54.000 -0.271 0.000 0.902 118 D CB -2.080 38.712 40.800 -0.013 0.000 1.116 118 D HN 0.578 nan 8.370 nan 0.000 0.417 119 T N -2.382 112.041 114.554 -0.219 0.000 2.824 119 T HA 0.587 4.938 4.350 0.001 0.000 0.277 119 T C -0.126 174.552 174.700 -0.036 0.000 0.975 119 T CA -0.754 61.310 62.100 -0.062 0.000 0.966 119 T CB 1.869 70.747 68.868 0.017 0.000 1.054 119 T HN 0.055 nan 8.240 nan 0.000 0.533 120 F N 0.247 120.159 119.950 -0.065 0.000 2.539 120 F HA 0.514 5.042 4.527 0.002 0.000 0.318 120 F C -0.345 175.530 175.800 0.126 0.000 1.135 120 F CA -0.507 57.487 58.000 -0.009 0.000 0.915 120 F CB 2.060 41.072 39.000 0.021 0.000 1.176 120 F HN 0.729 nan 8.300 nan 0.000 0.440 121 T N 5.256 119.733 114.554 -0.129 0.000 2.867 121 T HA 0.626 4.977 4.350 0.001 0.000 0.282 121 T C -1.269 173.360 174.700 -0.118 0.000 1.000 121 T CA -0.500 61.608 62.100 0.014 0.000 1.042 121 T CB 1.676 70.573 68.868 0.047 0.000 0.973 121 T HN 0.470 nan 8.240 nan 0.000 0.465 122 V N 2.910 122.837 119.914 0.021 0.000 2.789 122 V HA 0.653 4.774 4.120 0.001 0.000 0.311 122 V C -1.069 174.899 176.094 -0.211 0.000 1.073 122 V CA -0.912 61.341 62.300 -0.078 0.000 0.921 122 V CB 1.987 33.852 31.823 0.071 0.000 1.009 122 V HN 0.809 nan 8.190 nan 0.000 0.426 123 K N 4.834 124.964 120.400 -0.451 0.000 2.307 123 K HA 0.776 5.096 4.320 0.001 0.000 0.263 123 K C -1.803 174.597 176.600 -0.333 0.000 0.973 123 K CA -0.468 55.517 56.287 -0.502 0.000 0.846 123 K CB 1.734 33.632 32.500 -1.003 0.000 1.100 123 K HN 0.560 nan 8.250 nan 0.000 0.438 124 V N 3.998 123.772 119.914 -0.233 0.000 2.638 124 V HA 0.511 4.632 4.120 0.001 0.000 0.306 124 V C 0.759 176.768 176.094 -0.142 0.000 1.052 124 V CA 0.089 62.282 62.300 -0.178 0.000 0.885 124 V CB 1.036 32.745 31.823 -0.190 0.000 0.999 124 V HN 1.153 nan 8.190 nan 0.000 0.424 125 G N 4.509 113.245 108.800 -0.107 0.000 2.596 125 G HA2 -0.295 3.665 3.960 0.001 0.000 0.304 125 G HA3 -0.295 3.665 3.960 0.001 0.000 0.304 125 G C 0.457 175.315 174.900 -0.070 0.000 1.189 125 G CA 0.714 45.767 45.100 -0.078 0.000 0.986 125 G HN 1.024 nan 8.290 nan 0.000 0.548 126 D N 0.681 121.047 120.400 -0.058 0.000 2.395 126 D HA 0.219 4.860 4.640 0.001 0.000 0.213 126 D C 0.446 176.723 176.300 -0.038 0.000 1.110 126 D CA 0.300 54.278 54.000 -0.037 0.000 0.835 126 D CB 0.308 41.096 40.800 -0.020 0.000 0.965 126 D HN 0.341 nan 8.370 nan 0.000 0.505 127 K N 0.817 121.177 120.400 -0.068 0.000 2.203 127 K HA 0.381 4.702 4.320 0.001 0.000 0.251 127 K C -0.541 176.011 176.600 -0.081 0.000 0.944 127 K CA -0.491 55.759 56.287 -0.061 0.000 0.829 127 K CB 2.517 34.966 32.500 -0.085 0.000 1.125 127 K HN 0.052 nan 8.250 nan 0.000 0.430 128 E N 3.177 123.358 120.200 -0.031 0.000 2.145 128 E HA 0.259 4.610 4.350 0.001 0.000 0.262 128 E C -1.005 175.622 176.600 0.044 0.000 0.883 128 E CA -0.628 55.764 56.400 -0.013 0.000 0.748 128 E CB 0.737 30.468 29.700 0.052 0.000 1.140 128 E HN 0.158 nan 8.360 nan 0.000 0.417 129 L N 3.990 125.248 121.223 0.059 0.000 2.303 129 L HA 0.610 4.950 4.340 0.001 0.000 0.266 129 L C -0.338 176.759 176.870 0.378 0.000 1.011 129 L CA -0.926 54.015 54.840 0.168 0.000 0.818 129 L CB 0.940 43.037 42.059 0.063 0.000 1.326 129 L HN 0.485 nan 8.230 nan 0.000 0.435 130 F N -1.583 118.516 119.950 0.248 0.000 2.603 130 F HA 0.832 5.359 4.527 0.001 0.000 0.317 130 F C -0.401 175.231 175.800 -0.280 0.000 1.066 130 F CA -0.657 57.390 58.000 0.079 0.000 0.941 130 F CB 2.018 41.019 39.000 0.002 0.000 1.291 130 F HN 0.390 nan 8.300 nan 0.000 0.472 131 T N 0.290 114.624 114.554 -0.368 0.000 2.906 131 T HA 0.348 4.698 4.350 0.001 0.000 0.295 131 T C -0.352 174.282 174.700 -0.110 0.000 1.061 131 T CA -0.493 61.203 62.100 -0.674 0.000 1.000 131 T CB 1.249 69.476 68.868 -1.067 0.000 1.103 131 T HN 0.945 nan 8.240 nan 0.000 0.486 132 N N 1.787 120.418 118.700 -0.115 0.000 2.204 132 N HA 0.122 4.863 4.740 0.001 0.000 0.219 132 N C -0.184 175.296 175.510 -0.050 0.000 1.151 132 N CA -0.766 52.283 53.050 -0.001 0.000 0.867 132 N CB 0.443 38.964 38.487 0.058 0.000 1.043 132 N HN 0.081 nan 8.380 nan 0.000 0.516 133 R N 1.292 121.731 120.500 -0.101 0.000 2.220 133 R HA 0.258 4.599 4.340 0.001 0.000 0.340 133 R C 0.849 177.114 176.300 -0.058 0.000 1.076 133 R CA -0.160 55.898 56.100 -0.071 0.000 0.920 133 R CB 0.859 31.112 30.300 -0.078 0.000 1.062 133 R HN 0.237 nan 8.270 nan 0.000 0.469 134 A N 3.596 126.392 122.820 -0.040 0.000 1.948 134 A HA -0.256 4.065 4.320 0.001 0.000 0.220 134 A C 1.558 179.105 177.584 -0.062 0.000 1.177 134 A CA 1.503 53.514 52.037 -0.042 0.000 0.636 134 A CB -0.204 18.788 19.000 -0.013 0.000 0.815 134 A HN 0.575 nan 8.150 nan 0.000 0.449 135 N N -0.073 118.601 118.700 -0.042 0.000 2.272 135 N HA -0.085 4.656 4.740 0.001 0.000 0.185 135 N C 1.368 176.854 175.510 -0.041 0.000 1.014 135 N CA 1.020 54.047 53.050 -0.038 0.000 0.870 135 N CB -0.467 38.011 38.487 -0.015 0.000 0.975 135 N HN 0.552 nan 8.380 nan 0.000 0.433 136 L N 0.728 121.932 121.223 -0.031 0.000 2.478 136 L HA -0.048 4.293 4.340 0.001 0.000 0.223 136 L C 2.092 178.905 176.870 -0.094 0.000 1.140 136 L CA 0.406 55.261 54.840 0.024 0.000 0.842 136 L CB -0.151 41.964 42.059 0.094 0.000 0.953 136 L HN 0.189 nan 8.230 nan 0.000 0.452 137 Q N -0.153 119.461 119.800 -0.310 0.000 1.993 137 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 137 Q C 2.398 178.131 176.000 -0.446 0.000 0.984 137 Q CA 2.150 57.480 55.803 -0.788 0.000 0.837 137 Q CB -0.234 28.061 28.738 -0.737 0.000 0.902 137 Q HN 0.568 nan 8.270 nan 0.000 0.423 138 S N 0.503 116.073 115.700 -0.216 0.000 2.436 138 S HA -0.011 4.460 4.470 0.001 0.000 0.228 138 S C 1.994 176.552 174.600 -0.070 0.000 1.014 138 S CA 0.429 58.565 58.200 -0.107 0.000 0.950 138 S CB -0.359 62.793 63.200 -0.079 0.000 0.784 138 S HN 0.225 nan 8.310 nan 0.000 0.504 139 L N 0.606 121.779 121.223 -0.082 0.000 2.046 139 L HA -0.017 4.323 4.340 0.001 0.000 0.208 139 L C 2.581 179.460 176.870 0.016 0.000 1.077 139 L CA 1.208 55.964 54.840 -0.139 0.000 0.747 139 L CB -0.697 41.242 42.059 -0.201 0.000 0.896 139 L HN 0.300 nan 8.230 nan 0.000 0.432 140 L N -0.762 120.583 121.223 0.203 0.000 2.093 140 L HA -0.206 4.135 4.340 0.001 0.000 0.208 140 L C 2.533 179.580 176.870 0.295 0.000 1.085 140 L CA 0.647 55.711 54.840 0.372 0.000 0.755 140 L CB -0.350 42.009 42.059 0.499 0.000 0.904 140 L HN 0.207 nan 8.230 nan 0.000 0.435 141 L N -0.680 120.691 121.223 0.247 0.000 2.046 141 L HA -0.196 4.145 4.340 0.001 0.000 0.208 141 L C 2.602 179.548 176.870 0.126 0.000 1.077 141 L CA 1.698 56.670 54.840 0.220 0.000 0.747 141 L CB -0.355 41.821 42.059 0.195 0.000 0.896 141 L HN 0.112 nan 8.230 nan 0.000 0.432 142 S N -0.365 115.374 115.700 0.065 0.000 2.382 142 S HA -0.144 4.326 4.470 0.001 0.000 0.228 142 S C 2.097 176.727 174.600 0.050 0.000 1.027 142 S CA 1.012 59.228 58.200 0.026 0.000 0.991 142 S CB -0.580 62.596 63.200 -0.040 0.000 0.823 142 S HN 0.642 nan 8.310 nan 0.000 0.469 143 A N 1.269 124.146 122.820 0.095 0.000 1.933 143 A HA -0.189 4.132 4.320 0.001 0.000 0.218 143 A C 2.120 179.780 177.584 0.127 0.000 1.175 143 A CA 1.664 53.796 52.037 0.158 0.000 0.628 143 A CB -0.623 18.581 19.000 0.342 0.000 0.814 143 A HN 0.566 nan 8.150 nan 0.000 0.444 144 Q N -0.350 119.529 119.800 0.131 0.000 2.016 144 Q HA -0.108 4.232 4.340 0.001 0.000 0.200 144 Q C 1.970 178.018 176.000 0.080 0.000 0.978 144 Q CA 1.595 57.461 55.803 0.105 0.000 0.833 144 Q CB -0.238 28.576 28.738 0.127 0.000 0.895 144 Q HN 0.678 nan 8.270 nan 0.000 0.427 145 I N 0.822 121.439 120.570 0.077 0.000 2.264 145 I HA -0.229 3.942 4.170 0.001 0.000 0.248 145 I C 1.882 178.026 176.117 0.045 0.000 1.111 145 I CA 1.675 63.009 61.300 0.057 0.000 1.382 145 I CB -0.206 37.825 38.000 0.051 0.000 1.060 145 I HN 0.390 nan 8.210 nan 0.000 0.418 146 T N -2.339 112.242 114.554 0.045 0.000 3.145 146 T HA 0.363 4.714 4.350 0.001 0.000 0.255 146 T C 1.266 175.990 174.700 0.039 0.000 1.039 146 T CA 0.182 62.303 62.100 0.035 0.000 0.928 146 T CB 0.341 69.225 68.868 0.027 0.000 1.029 146 T HN 0.492 nan 8.240 nan 0.000 0.554 147 G N 2.142 110.969 108.800 0.045 0.000 2.249 147 G HA2 -0.277 3.684 3.960 0.001 0.000 0.273 147 G HA3 -0.277 3.684 3.960 0.001 0.000 0.273 147 G C 0.035 174.961 174.900 0.043 0.000 1.036 147 G CA 0.358 45.481 45.100 0.040 0.000 0.824 147 G HN 0.611 nan 8.290 nan 0.000 0.504 148 M N 0.056 119.695 119.600 0.064 0.000 2.198 148 M HA 0.308 4.788 4.480 0.001 0.000 0.315 148 M C 0.831 177.163 176.300 0.053 0.000 1.134 148 M CA 0.434 55.779 55.300 0.075 0.000 1.171 148 M CB 0.526 33.208 32.600 0.136 0.000 1.413 148 M HN 0.101 nan 8.290 nan 0.000 0.467 149 T N 2.236 116.812 114.554 0.036 0.000 2.771 149 T HA 0.482 4.833 4.350 0.001 0.000 0.291 149 T C -0.434 174.251 174.700 -0.025 0.000 0.954 149 T CA -0.759 61.339 62.100 -0.002 0.000 1.045 149 T CB 0.465 69.328 68.868 -0.009 0.000 0.917 149 T HN 0.520 nan 8.240 nan 0.000 0.484 150 V N 1.516 121.383 119.914 -0.078 0.000 2.667 150 V HA 0.832 4.953 4.120 0.001 0.000 0.308 150 V C -0.183 175.791 176.094 -0.200 0.000 1.048 150 V CA -0.695 61.495 62.300 -0.183 0.000 0.928 150 V CB 1.975 33.656 31.823 -0.237 0.000 1.004 150 V HN 0.752 nan 8.190 nan 0.000 0.444 151 T N 6.138 120.547 114.554 -0.242 0.000 2.791 151 T HA 0.602 4.953 4.350 0.001 0.000 0.288 151 T C -0.327 174.206 174.700 -0.278 0.000 0.999 151 T CA -0.211 61.762 62.100 -0.212 0.000 0.952 151 T CB 0.814 69.591 68.868 -0.151 0.000 0.938 151 T HN 0.595 nan 8.240 nan 0.000 0.444 152 I N 3.649 124.032 120.570 -0.312 0.000 2.331 152 I HA 0.370 4.541 4.170 0.001 0.000 0.292 152 I C 0.411 176.377 176.117 -0.252 0.000 0.998 152 I CA -0.630 60.427 61.300 -0.405 0.000 1.267 152 I CB 1.108 38.732 38.000 -0.625 0.000 1.386 152 I HN 0.449 nan 8.210 nan 0.000 0.476 153 K N 3.906 124.203 120.400 -0.171 0.000 2.274 153 K HA 0.619 4.939 4.320 0.001 0.000 0.262 153 K C -0.359 176.207 176.600 -0.058 0.000 0.961 153 K CA -0.439 55.789 56.287 -0.098 0.000 0.833 153 K CB 2.111 34.573 32.500 -0.064 0.000 1.102 153 K HN 0.633 nan 8.250 nan 0.000 0.436 154 T N 1.112 115.631 114.554 -0.058 0.000 2.957 154 T HA 0.180 4.530 4.350 0.001 0.000 0.336 154 T C -0.197 174.481 174.700 -0.036 0.000 1.462 154 T CA -0.653 61.425 62.100 -0.035 0.000 1.073 154 T CB 1.147 69.995 68.868 -0.032 0.000 1.319 154 T HN 0.625 nan 8.240 nan 0.000 0.485 155 N N 1.516 120.204 118.700 -0.020 0.000 2.300 155 N HA 0.182 4.923 4.740 0.001 0.000 0.179 155 N C 1.127 176.646 175.510 0.014 0.000 1.016 155 N CA 0.691 53.741 53.050 0.000 0.000 0.876 155 N CB 0.136 38.630 38.487 0.011 0.000 0.979 155 N HN 0.645 nan 8.380 nan 0.000 0.432 156 A N 0.513 123.321 122.820 -0.021 0.000 3.074 156 A HA 0.137 4.457 4.320 0.001 0.000 0.251 156 A C 0.062 177.476 177.584 -0.283 0.000 1.695 156 A CA -0.198 51.797 52.037 -0.071 0.000 1.343 156 A CB -0.857 18.073 19.000 -0.116 0.000 1.078 156 A HN 0.435 nan 8.150 nan 0.000 0.644 157 c N 3.003 121.553 118.600 -0.083 0.000 2.518 157 c HA 0.563 5.134 4.570 0.001 0.000 0.456 157 c C 0.119 174.198 174.090 -0.018 0.000 1.016 157 c CA -0.259 56.013 56.329 -0.095 0.000 1.210 157 c CB -2.562 39.925 42.510 -0.038 0.000 1.542 157 c HN 0.853 nan 8.230 nan 0.000 0.545 158 H N 0.659 119.734 119.070 0.009 0.000 3.014 158 H HA 0.462 5.019 4.556 0.001 0.000 0.337 158 H C -0.752 174.598 175.328 0.037 0.000 1.320 158 H CA -0.934 55.125 56.048 0.018 0.000 1.128 158 H CB -0.167 29.609 29.762 0.024 0.000 1.862 158 H HN 0.125 nan 8.280 nan 0.000 0.536 159 N N 0.393 119.195 118.700 0.170 0.000 2.412 159 N HA 0.281 5.021 4.740 0.001 0.000 0.258 159 N C 1.414 177.053 175.510 0.215 0.000 1.236 159 N CA 2.033 55.164 53.050 0.134 0.000 0.882 159 N CB 0.693 39.250 38.487 0.118 0.000 1.066 159 N HN 1.124 nan 8.380 nan 0.000 0.465 160 G N 0.428 109.332 108.800 0.174 0.000 2.176 160 G HA2 -0.213 3.748 3.960 0.001 0.000 0.253 160 G HA3 -0.213 3.748 3.960 0.001 0.000 0.253 160 G C 0.559 175.644 174.900 0.309 0.000 0.979 160 G CA 0.193 45.447 45.100 0.256 0.000 0.641 160 G HN 0.881 nan 8.290 nan 0.000 0.530 161 G N 0.234 109.009 108.800 -0.041 0.000 2.527 161 G HA2 0.636 4.597 3.960 0.001 0.000 0.248 161 G HA3 0.636 4.597 3.960 0.001 0.000 0.248 161 G C 0.657 175.422 174.900 -0.224 0.000 1.231 161 G CA 0.572 45.510 45.100 -0.269 0.000 0.838 161 G HN 1.206 nan 8.290 nan 0.000 0.570 162 G N -0.729 107.809 108.800 -0.436 0.000 2.437 162 G HA2 0.737 4.698 3.960 0.001 0.000 0.319 162 G HA3 0.737 4.698 3.960 0.001 0.000 0.319 162 G C -0.836 173.837 174.900 -0.378 0.000 1.158 162 G CA -0.631 43.870 45.100 -0.999 0.000 0.899 162 G HN 1.018 nan 8.290 nan 0.000 0.502 163 F N -1.628 118.042 119.950 -0.467 0.000 2.686 163 F HA 0.673 5.201 4.527 0.002 0.000 0.311 163 F C 0.272 175.961 175.800 -0.186 0.000 1.128 163 F CA -0.677 57.169 58.000 -0.257 0.000 0.946 163 F CB 1.884 40.760 39.000 -0.207 0.000 1.336 163 F HN 0.480 nan 8.300 nan 0.000 0.457 164 S N -1.908 113.808 115.700 0.027 0.000 2.800 164 S HA 0.337 4.807 4.470 0.001 0.000 0.266 164 S C -0.648 174.015 174.600 0.105 0.000 1.029 164 S CA -0.369 57.812 58.200 -0.031 0.000 1.302 164 S CB -0.201 62.953 63.200 -0.077 0.000 1.212 164 S HN 0.690 nan 8.310 nan 0.000 0.683 165 E N 1.307 121.610 120.200 0.173 0.000 2.199 165 E HA 0.676 5.026 4.350 0.001 0.000 0.265 165 E C -1.536 175.081 176.600 0.028 0.000 0.882 165 E CA -0.747 55.700 56.400 0.079 0.000 0.759 165 E CB 2.404 32.117 29.700 0.022 0.000 1.148 165 E HN 0.169 nan 8.360 nan 0.000 0.412 166 V N 4.054 123.934 119.914 -0.057 0.000 2.808 166 V HA 0.443 4.563 4.120 0.001 0.000 0.308 166 V C -0.490 175.378 176.094 -0.377 0.000 1.099 166 V CA -0.757 61.368 62.300 -0.292 0.000 0.920 166 V CB 1.870 33.419 31.823 -0.456 0.000 1.014 166 V HN 0.609 nan 8.190 nan 0.000 0.425 167 I N 3.849 124.183 120.570 -0.393 0.000 2.377 167 I HA 0.513 4.683 4.170 0.001 0.000 0.293 167 I C -1.124 174.758 176.117 -0.392 0.000 0.987 167 I CA -0.235 60.910 61.300 -0.259 0.000 1.185 167 I CB 1.472 39.395 38.000 -0.129 0.000 1.341 167 I HN 0.446 nan 8.210 nan 0.000 0.455 168 F N 5.688 125.636 119.950 -0.003 0.000 2.426 168 F HA 0.582 5.109 4.527 0.001 0.000 0.348 168 F C 0.458 176.256 175.800 -0.003 0.000 1.124 168 F CA -0.502 57.497 58.000 -0.001 0.000 1.008 168 F CB 1.176 40.181 39.000 0.008 0.000 1.139 168 F HN 0.369 nan 8.300 nan 0.000 0.452 169 R N 0.000 120.582 120.500 0.137 0.000 2.786 169 R HA 0.000 4.341 4.340 0.001 0.000 0.208 169 R CA 0.000 56.148 56.100 0.080 0.000 0.921 169 R CB 0.000 30.319 30.300 0.031 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535