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 3b4q_1_B DATA FIRST_RESID 118 DATA SEQUENCE NSAPTPRDVV ANAPAPVQAA VAGAQEYAAQ AGLNTEELAV DALYNAIKVR DATA SEQUENCE LAGTGLGIPP QIEAFYQANR TNFNGFYXAN RGAIDFIFS 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 118 N HA 0.000 nan 4.740 nan 0.000 0.220 118 N C 0.000 175.509 175.510 -0.001 0.000 1.280 118 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 118 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 119 S N 1.284 116.983 115.700 -0.002 0.000 2.669 119 S HA 0.701 5.173 4.470 0.003 0.000 0.270 119 S C 0.423 175.026 174.600 0.005 0.000 1.225 119 S CA -0.069 58.132 58.200 0.001 0.000 0.991 119 S CB 1.516 64.714 63.200 -0.003 0.000 0.987 119 S HN 0.485 nan 8.310 nan 0.000 0.552 120 A N 1.580 124.407 122.820 0.011 0.000 2.504 120 A HA 0.356 4.678 4.320 0.003 0.000 0.242 120 A C -2.294 175.300 177.584 0.016 0.000 1.100 120 A CA -0.736 51.312 52.037 0.018 0.000 0.786 120 A CB -1.258 17.759 19.000 0.029 0.000 1.050 120 A HN 0.546 nan 8.150 nan 0.000 0.512 121 P HA 0.186 nan 4.420 nan 0.000 0.265 121 P C 0.260 177.567 177.300 0.012 0.000 1.193 121 P CA 0.242 63.353 63.100 0.018 0.000 0.765 121 P CB 0.336 32.057 31.700 0.034 0.000 0.823 122 T N 0.703 115.245 114.554 -0.020 0.000 2.849 122 T HA 0.242 4.594 4.350 0.003 0.000 0.284 122 T C -1.837 172.795 174.700 -0.113 0.000 1.004 122 T CA -1.736 60.328 62.100 -0.060 0.000 1.021 122 T CB 0.250 69.071 68.868 -0.079 0.000 1.013 122 T HN 0.120 nan 8.240 nan 0.000 0.527 123 P HA -0.091 nan 4.420 nan 0.000 0.216 123 P C 1.701 178.753 177.300 -0.413 0.000 1.153 123 P CA 0.858 63.601 63.100 -0.596 0.000 0.858 123 P CB 0.021 31.027 31.700 -1.157 0.000 0.789 124 R N 0.133 120.466 120.500 -0.278 0.000 2.096 124 R HA -0.170 4.171 4.340 0.003 0.000 0.240 124 R C 1.808 178.040 176.300 -0.113 0.000 1.139 124 R CA 2.018 58.011 56.100 -0.178 0.000 0.952 124 R CB -1.197 29.026 30.300 -0.128 0.000 0.854 124 R HN 0.106 nan 8.270 nan 0.000 0.436 125 D N -0.650 119.701 120.400 -0.082 0.000 2.117 125 D HA -0.135 4.507 4.640 0.003 0.000 0.197 125 D C 1.902 178.198 176.300 -0.006 0.000 0.987 125 D CA 1.497 55.476 54.000 -0.034 0.000 0.829 125 D CB -0.283 40.507 40.800 -0.016 0.000 0.961 125 D HN 0.114 nan 8.370 nan 0.000 0.460 126 V N 1.018 120.938 119.914 0.011 0.000 2.392 126 V HA -0.173 3.949 4.120 0.003 0.000 0.249 126 V C 2.250 178.365 176.094 0.035 0.000 1.059 126 V CA 1.656 64.014 62.300 0.096 0.000 1.051 126 V CB -0.398 31.582 31.823 0.262 0.000 0.658 126 V HN 0.213 nan 8.190 nan 0.000 0.455 127 V N -2.436 117.431 119.914 -0.079 0.000 3.342 127 V HA 0.514 4.636 4.120 0.003 0.000 0.322 127 V C 2.012 178.066 176.094 -0.067 0.000 1.370 127 V CA 0.500 62.706 62.300 -0.155 0.000 1.170 127 V CB -0.392 31.267 31.823 -0.273 0.000 1.101 127 V HN 0.260 nan 8.190 nan 0.000 0.442 128 A N 2.791 125.592 122.820 -0.032 0.000 1.986 128 A HA -0.212 4.110 4.320 0.003 0.000 0.220 128 A C 1.717 179.299 177.584 -0.003 0.000 1.171 128 A CA 2.373 54.398 52.037 -0.021 0.000 0.640 128 A CB -0.755 18.239 19.000 -0.010 0.000 0.811 128 A HN 0.934 nan 8.150 nan 0.000 0.451 129 N N -1.496 117.217 118.700 0.021 0.000 2.235 129 N HA 0.507 5.248 4.740 0.003 0.000 0.231 129 N C 0.137 175.679 175.510 0.053 0.000 1.177 129 N CA 0.386 53.456 53.050 0.032 0.000 0.874 129 N CB 0.254 38.764 38.487 0.037 0.000 1.097 129 N HN 0.369 nan 8.380 nan 0.000 0.518 130 A N 0.949 123.800 122.820 0.053 0.000 2.296 130 A HA 0.487 4.809 4.320 0.003 0.000 0.264 130 A C -2.158 175.447 177.584 0.034 0.000 1.097 130 A CA -1.142 50.946 52.037 0.085 0.000 0.811 130 A CB -0.245 18.802 19.000 0.078 0.000 1.072 130 A HN 0.137 nan 8.150 nan 0.000 0.495 131 P HA 0.111 nan 4.420 nan 0.000 0.266 131 P C 0.844 178.102 177.300 -0.070 0.000 1.193 131 P CA 0.873 63.978 63.100 0.008 0.000 0.770 131 P CB 0.509 32.240 31.700 0.052 0.000 0.836 132 A N 5.837 128.623 122.820 -0.057 0.000 1.915 132 A HA -0.193 4.128 4.320 0.003 0.000 0.220 132 A C -0.434 177.059 177.584 -0.152 0.000 1.198 132 A CA 2.158 54.147 52.037 -0.080 0.000 0.647 132 A CB -2.555 16.417 19.000 -0.047 0.000 0.825 132 A HN 0.511 nan 8.150 nan 0.000 0.456 133 P HA -0.061 nan 4.420 nan 0.000 0.220 133 P C 1.507 178.469 177.300 -0.563 0.000 1.148 133 P CA 1.057 63.937 63.100 -0.367 0.000 0.803 133 P CB -0.104 31.346 31.700 -0.417 0.000 0.782 134 V N -0.149 119.407 119.914 -0.598 0.000 2.307 134 V HA -0.255 3.867 4.120 0.003 0.000 0.245 134 V C 2.477 178.441 176.094 -0.216 0.000 1.045 134 V CA 1.765 63.818 62.300 -0.411 0.000 1.024 134 V CB -1.249 30.439 31.823 -0.227 0.000 0.651 134 V HN 0.168 nan 8.190 nan 0.000 0.449 135 Q N -0.101 119.593 119.800 -0.177 0.000 2.124 135 Q HA -0.175 4.166 4.340 0.003 0.000 0.202 135 Q C 2.413 178.343 176.000 -0.116 0.000 0.977 135 Q CA 1.731 57.456 55.803 -0.130 0.000 0.850 135 Q CB -0.392 28.288 28.738 -0.098 0.000 0.901 135 Q HN 0.681 nan 8.270 nan 0.000 0.429 136 A N 1.211 123.958 122.820 -0.122 0.000 1.873 136 A HA -0.090 4.232 4.320 0.003 0.000 0.215 136 A C 2.328 179.868 177.584 -0.074 0.000 1.186 136 A CA 1.521 53.506 52.037 -0.088 0.000 0.616 136 A CB -0.768 18.181 19.000 -0.085 0.000 0.823 136 A HN 0.388 nan 8.150 nan 0.000 0.442 137 A N -0.599 122.168 122.820 -0.089 0.000 1.902 137 A HA -0.015 4.307 4.320 0.003 0.000 0.217 137 A C 2.220 179.789 177.584 -0.026 0.000 1.181 137 A CA 1.880 53.896 52.037 -0.035 0.000 0.623 137 A CB -0.902 18.092 19.000 -0.009 0.000 0.818 137 A HN 0.400 nan 8.150 nan 0.000 0.443 138 V N -0.291 119.585 119.914 -0.064 0.000 2.453 138 V HA -0.173 3.949 4.120 0.003 0.000 0.247 138 V C 3.017 179.045 176.094 -0.111 0.000 1.048 138 V CA 1.667 63.895 62.300 -0.121 0.000 1.049 138 V CB -1.123 30.562 31.823 -0.230 0.000 0.672 138 V HN 0.612 nan 8.190 nan 0.000 0.457 139 A N 0.725 123.491 122.820 -0.089 0.000 1.902 139 A HA -0.111 4.210 4.320 0.003 0.000 0.217 139 A C 2.427 179.991 177.584 -0.034 0.000 1.181 139 A CA 2.001 53.998 52.037 -0.066 0.000 0.623 139 A CB -1.235 17.730 19.000 -0.057 0.000 0.818 139 A HN 0.515 nan 8.150 nan 0.000 0.443 140 G N -0.611 108.177 108.800 -0.020 0.000 2.418 140 G HA2 0.004 3.966 3.960 0.003 0.000 0.217 140 G HA3 0.004 3.966 3.960 0.003 0.000 0.217 140 G C 1.727 176.655 174.900 0.047 0.000 1.158 140 G CA 1.457 46.563 45.100 0.011 0.000 0.771 140 G HN 0.808 nan 8.290 nan 0.000 0.545 141 A N 0.028 122.867 122.820 0.031 0.000 1.930 141 A HA -0.037 4.285 4.320 0.003 0.000 0.217 141 A C 2.274 179.886 177.584 0.047 0.000 1.175 141 A CA 1.953 54.029 52.037 0.066 0.000 0.627 141 A CB -0.418 18.604 19.000 0.038 0.000 0.815 141 A HN 0.434 nan 8.150 nan 0.000 0.443 142 Q N -0.619 119.170 119.800 -0.018 0.000 2.079 142 Q HA -0.199 4.143 4.340 0.003 0.000 0.200 142 Q C 2.000 177.988 176.000 -0.020 0.000 0.974 142 Q CA 1.766 57.544 55.803 -0.041 0.000 0.840 142 Q CB -0.103 28.589 28.738 -0.078 0.000 0.898 142 Q HN 0.787 nan 8.270 nan 0.000 0.430 143 E N -0.747 119.455 120.200 0.004 0.000 2.085 143 E HA -0.234 4.117 4.350 0.003 0.000 0.194 143 E C 1.636 178.259 176.600 0.038 0.000 0.994 143 E CA 1.351 57.760 56.400 0.015 0.000 0.801 143 E CB -0.163 29.556 29.700 0.030 0.000 0.743 143 E HN 0.380 nan 8.360 nan 0.000 0.453 144 Y N 0.806 121.093 120.300 -0.022 0.000 2.220 144 Y HA -0.108 4.443 4.550 0.002 0.000 0.291 144 Y C 2.102 177.993 175.900 -0.014 0.000 1.129 144 Y CA 1.243 59.335 58.100 -0.014 0.000 1.161 144 Y CB -0.517 37.938 38.460 -0.008 0.000 0.997 144 Y HN -0.005 nan 8.280 nan 0.000 0.522 145 A N 0.671 123.391 122.820 -0.167 0.000 1.940 145 A HA -0.143 4.178 4.320 0.003 0.000 0.219 145 A C 2.421 179.871 177.584 -0.223 0.000 1.176 145 A CA 2.026 53.930 52.037 -0.223 0.000 0.631 145 A CB -1.463 17.494 19.000 -0.072 0.000 0.814 145 A HN 0.618 nan 8.150 nan 0.000 0.446 146 A N -1.146 121.582 122.820 -0.153 0.000 1.873 146 A HA -0.155 4.166 4.320 0.003 0.000 0.215 146 A C 2.147 179.645 177.584 -0.143 0.000 1.186 146 A CA 2.009 53.974 52.037 -0.119 0.000 0.616 146 A CB -0.512 18.444 19.000 -0.073 0.000 0.823 146 A HN 0.491 nan 8.150 nan 0.000 0.442 147 Q N -0.209 119.489 119.800 -0.169 0.000 2.170 147 Q HA -0.009 4.333 4.340 0.003 0.000 0.203 147 Q C 1.780 177.650 176.000 -0.216 0.000 0.976 147 Q CA 2.134 57.846 55.803 -0.151 0.000 0.858 147 Q CB -0.450 28.239 28.738 -0.082 0.000 0.907 147 Q HN 0.571 nan 8.270 nan 0.000 0.433 148 A N -1.753 120.832 122.820 -0.391 0.000 2.140 148 A HA 0.490 4.812 4.320 0.003 0.000 0.209 148 A C 1.336 178.793 177.584 -0.211 0.000 1.181 148 A CA 0.637 52.460 52.037 -0.357 0.000 0.824 148 A CB -0.071 18.537 19.000 -0.654 0.000 0.879 148 A HN 0.599 nan 8.150 nan 0.000 0.480 149 G N -0.516 108.171 108.800 -0.188 0.000 2.204 149 G HA2 -0.162 3.800 3.960 0.003 0.000 0.244 149 G HA3 -0.162 3.800 3.960 0.003 0.000 0.244 149 G C -0.060 174.785 174.900 -0.092 0.000 1.062 149 G CA 0.384 45.417 45.100 -0.112 0.000 0.798 149 G HN 0.424 nan 8.290 nan 0.000 0.496 150 L N -0.700 120.455 121.223 -0.113 0.000 2.397 150 L HA 0.549 4.890 4.340 0.003 0.000 0.266 150 L C 0.847 177.697 176.870 -0.033 0.000 1.040 150 L CA -1.340 53.466 54.840 -0.056 0.000 0.800 150 L CB 0.630 42.669 42.059 -0.034 0.000 1.324 150 L HN 0.150 nan 8.230 nan 0.000 0.469 151 N N 0.180 118.879 118.700 -0.002 0.000 2.399 151 N HA 0.030 4.771 4.740 0.003 0.000 0.259 151 N C 0.543 176.060 175.510 0.012 0.000 1.160 151 N CA 0.143 53.196 53.050 0.005 0.000 0.946 151 N CB 1.300 39.796 38.487 0.016 0.000 1.156 151 N HN 0.524 nan 8.380 nan 0.000 0.489 152 T N 2.996 117.547 114.554 -0.005 0.000 2.720 152 T HA -0.137 4.215 4.350 0.003 0.000 0.268 152 T C 1.360 176.060 174.700 0.000 0.000 1.037 152 T CA 1.172 63.262 62.100 -0.016 0.000 1.144 152 T CB 0.112 68.954 68.868 -0.043 0.000 0.864 152 T HN 0.558 nan 8.240 nan 0.000 0.444 153 E N 0.923 121.140 120.200 0.029 0.000 2.038 153 E HA -0.175 4.177 4.350 0.003 0.000 0.195 153 E C 2.262 178.940 176.600 0.130 0.000 1.000 153 E CA 1.152 57.609 56.400 0.094 0.000 0.803 153 E CB -0.298 29.468 29.700 0.111 0.000 0.750 153 E HN 0.626 nan 8.360 nan 0.000 0.448 154 E N 0.715 120.966 120.200 0.085 0.000 2.051 154 E HA -0.156 4.196 4.350 0.003 0.000 0.192 154 E C 2.348 179.010 176.600 0.104 0.000 0.991 154 E CA 0.727 57.173 56.400 0.076 0.000 0.799 154 E CB -0.039 29.688 29.700 0.046 0.000 0.748 154 E HN 0.131 nan 8.360 nan 0.000 0.449 155 L N 0.086 121.367 121.223 0.097 0.000 2.056 155 L HA -0.136 4.206 4.340 0.003 0.000 0.207 155 L C 2.569 179.512 176.870 0.121 0.000 1.078 155 L CA 0.973 55.882 54.840 0.114 0.000 0.749 155 L CB -0.366 41.770 42.059 0.128 0.000 0.901 155 L HN 0.231 nan 8.230 nan 0.000 0.433 156 A N -0.456 122.420 122.820 0.094 0.000 1.902 156 A HA -0.151 4.170 4.320 0.003 0.000 0.217 156 A C 2.313 180.110 177.584 0.355 0.000 1.181 156 A CA 1.687 53.778 52.037 0.091 0.000 0.623 156 A CB -0.803 18.065 19.000 -0.220 0.000 0.818 156 A HN 0.185 nan 8.150 nan 0.000 0.443 157 V N 0.767 120.935 119.914 0.423 0.000 2.255 157 V HA -0.286 3.836 4.120 0.003 0.000 0.247 157 V C 2.240 178.490 176.094 0.259 0.000 1.051 157 V CA 2.433 64.942 62.300 0.347 0.000 1.018 157 V CB -0.858 31.049 31.823 0.140 0.000 0.641 157 V HN 0.509 nan 8.190 nan 0.000 0.445 158 D N 0.264 120.810 120.400 0.243 0.000 2.117 158 D HA -0.131 4.511 4.640 0.003 0.000 0.197 158 D C 2.210 178.630 176.300 0.200 0.000 0.987 158 D CA 1.716 55.860 54.000 0.240 0.000 0.829 158 D CB -0.394 40.517 40.800 0.184 0.000 0.961 158 D HN 0.450 nan 8.370 nan 0.000 0.460 159 A N 0.598 123.526 122.820 0.179 0.000 1.898 159 A HA -0.125 4.197 4.320 0.003 0.000 0.216 159 A C 2.141 179.838 177.584 0.188 0.000 1.181 159 A CA 0.964 53.087 52.037 0.143 0.000 0.620 159 A CB -0.666 18.396 19.000 0.103 0.000 0.819 159 A HN 0.238 nan 8.150 nan 0.000 0.442 160 L N -1.726 119.671 121.223 0.291 0.000 2.056 160 L HA -0.102 4.240 4.340 0.003 0.000 0.207 160 L C 2.268 179.378 176.870 0.400 0.000 1.078 160 L CA 2.189 57.261 54.840 0.387 0.000 0.749 160 L CB -0.969 41.448 42.059 0.596 0.000 0.901 160 L HN 0.513 nan 8.230 nan 0.000 0.433 161 Y N 0.477 120.882 120.300 0.175 0.000 2.181 161 Y HA -0.254 4.297 4.550 0.002 0.000 0.288 161 Y C 2.427 178.315 175.900 -0.021 0.000 1.146 161 Y CA 2.179 60.273 58.100 -0.010 0.000 1.164 161 Y CB -0.334 37.791 38.460 -0.558 0.000 0.982 161 Y HN 0.356 nan 8.280 nan 0.000 0.515 162 N N 0.092 118.789 118.700 -0.005 0.000 2.331 162 N HA -0.115 4.627 4.740 0.003 0.000 0.180 162 N C 1.918 177.409 175.510 -0.033 0.000 1.019 162 N CA 1.033 54.033 53.050 -0.082 0.000 0.881 162 N CB -0.314 38.181 38.487 0.013 0.000 0.972 162 N HN 0.487 nan 8.380 nan 0.000 0.435 163 A N 1.525 124.399 122.820 0.089 0.000 1.930 163 A HA -0.056 4.266 4.320 0.003 0.000 0.217 163 A C 2.273 179.986 177.584 0.215 0.000 1.175 163 A CA 0.751 52.903 52.037 0.192 0.000 0.627 163 A CB -0.527 18.635 19.000 0.271 0.000 0.815 163 A HN 0.146 nan 8.150 nan 0.000 0.443 164 I N -0.510 120.158 120.570 0.163 0.000 2.179 164 I HA -0.292 3.880 4.170 0.003 0.000 0.242 164 I C 2.537 178.528 176.117 -0.210 0.000 1.088 164 I CA 1.953 63.198 61.300 -0.090 0.000 1.357 164 I CB -0.267 37.708 38.000 -0.043 0.000 1.051 164 I HN 0.372 nan 8.210 nan 0.000 0.409 165 K N 0.864 121.095 120.400 -0.281 0.000 2.044 165 K HA -0.192 4.129 4.320 0.003 0.000 0.210 165 K C 2.057 178.565 176.600 -0.153 0.000 1.049 165 K CA 1.731 57.855 56.287 -0.271 0.000 0.927 165 K CB -0.051 32.247 32.500 -0.337 0.000 0.713 165 K HN 0.103 nan 8.250 nan 0.000 0.443 166 V N 0.998 120.850 119.914 -0.104 0.000 2.307 166 V HA -0.209 3.913 4.120 0.003 0.000 0.245 166 V C 2.472 178.528 176.094 -0.063 0.000 1.045 166 V CA 2.000 64.266 62.300 -0.058 0.000 1.024 166 V CB -0.556 31.257 31.823 -0.016 0.000 0.651 166 V HN 0.357 nan 8.190 nan 0.000 0.449 167 R N 0.405 120.857 120.500 -0.080 0.000 2.083 167 R HA -0.125 4.217 4.340 0.003 0.000 0.237 167 R C 2.055 178.260 176.300 -0.158 0.000 1.137 167 R CA 1.847 57.868 56.100 -0.132 0.000 0.951 167 R CB -0.822 29.306 30.300 -0.287 0.000 0.851 167 R HN 0.485 nan 8.270 nan 0.000 0.434 168 L N -0.461 120.656 121.223 -0.176 0.000 2.005 168 L HA -0.060 4.282 4.340 0.003 0.000 0.207 168 L C 2.482 179.297 176.870 -0.093 0.000 1.072 168 L CA 1.407 56.163 54.840 -0.140 0.000 0.744 168 L CB -0.735 41.244 42.059 -0.134 0.000 0.895 168 L HN 0.332 nan 8.230 nan 0.000 0.433 169 A N 0.358 123.127 122.820 -0.084 0.000 2.024 169 A HA -0.153 4.169 4.320 0.003 0.000 0.220 169 A C 2.250 179.806 177.584 -0.047 0.000 1.164 169 A CA 1.623 53.625 52.037 -0.058 0.000 0.643 169 A CB -1.176 17.791 19.000 -0.054 0.000 0.806 169 A HN 0.488 nan 8.150 nan 0.000 0.451 170 G N -1.009 107.759 108.800 -0.052 0.000 2.708 170 G HA2 0.045 4.007 3.960 0.003 0.000 0.210 170 G HA3 0.045 4.007 3.960 0.003 0.000 0.210 170 G C 1.058 175.933 174.900 -0.041 0.000 1.141 170 G CA 1.627 46.702 45.100 -0.042 0.000 0.788 170 G HN 0.876 nan 8.290 nan 0.000 0.531 171 T N -4.860 109.666 114.554 -0.047 0.000 3.337 171 T HA 0.449 4.800 4.350 0.003 0.000 0.299 171 T C 1.397 176.079 174.700 -0.031 0.000 0.998 171 T CA 0.647 62.723 62.100 -0.039 0.000 0.948 171 T CB 0.337 69.175 68.868 -0.050 0.000 1.170 171 T HN 1.181 nan 8.240 nan 0.000 0.508 172 G N 1.460 110.242 108.800 -0.030 0.000 2.162 172 G HA2 -0.206 3.755 3.960 0.003 0.000 0.260 172 G HA3 -0.206 3.755 3.960 0.003 0.000 0.260 172 G C -0.132 174.754 174.900 -0.022 0.000 0.976 172 G CA 0.289 45.375 45.100 -0.022 0.000 0.655 172 G HN 0.676 nan 8.290 nan 0.000 0.533 173 L N 0.362 121.566 121.223 -0.031 0.000 2.334 173 L HA 0.728 5.070 4.340 0.003 0.000 0.275 173 L C 1.225 178.074 176.870 -0.035 0.000 1.036 173 L CA -0.511 54.312 54.840 -0.028 0.000 0.807 173 L CB 1.564 43.605 42.059 -0.030 0.000 1.231 173 L HN 0.176 nan 8.230 nan 0.000 0.438 174 G N 1.586 110.373 108.800 -0.023 0.000 2.522 174 G HA2 0.457 4.418 3.960 0.003 0.000 0.304 174 G HA3 0.457 4.418 3.960 0.003 0.000 0.304 174 G C -0.137 174.749 174.900 -0.024 0.000 1.210 174 G CA -0.788 44.299 45.100 -0.022 0.000 0.960 174 G HN 0.339 nan 8.290 nan 0.000 0.497 175 I N 1.485 122.042 120.570 -0.022 0.000 2.587 175 I HA 0.093 4.265 4.170 0.003 0.000 0.284 175 I C -1.860 174.285 176.117 0.046 0.000 1.134 175 I CA -1.282 60.019 61.300 0.002 0.000 1.410 175 I CB 0.529 38.545 38.000 0.026 0.000 1.392 175 I HN 0.144 nan 8.210 nan 0.000 0.545 176 P HA 0.152 nan 4.420 nan 0.000 0.268 176 P C -1.999 175.350 177.300 0.083 0.000 1.205 176 P CA -1.104 62.031 63.100 0.059 0.000 0.771 176 P CB 0.050 31.786 31.700 0.059 0.000 0.858 177 P HA -0.212 nan 4.420 nan 0.000 0.218 177 P C 1.539 178.862 177.300 0.038 0.000 1.146 177 P CA 1.344 64.475 63.100 0.050 0.000 0.813 177 P CB 0.110 31.822 31.700 0.020 0.000 0.778 178 Q N -0.778 119.041 119.800 0.032 0.000 2.084 178 Q HA -0.095 4.246 4.340 0.003 0.000 0.202 178 Q C 2.022 178.093 176.000 0.118 0.000 0.978 178 Q CA 1.411 57.209 55.803 -0.009 0.000 0.844 178 Q CB -0.860 27.904 28.738 0.044 0.000 0.898 178 Q HN 0.241 nan 8.270 nan 0.000 0.426 179 I N 0.004 120.715 120.570 0.235 0.000 2.286 179 I HA -0.195 3.976 4.170 0.003 0.000 0.245 179 I C 2.321 178.730 176.117 0.487 0.000 1.104 179 I CA 0.842 62.381 61.300 0.398 0.000 1.397 179 I CB -0.280 37.908 38.000 0.314 0.000 1.072 179 I HN 0.237 nan 8.210 nan 0.000 0.417 180 E N 1.558 121.972 120.200 0.356 0.000 2.070 180 E HA -0.266 4.085 4.350 0.003 0.000 0.197 180 E C 2.229 178.968 176.600 0.230 0.000 1.004 180 E CA 1.896 58.495 56.400 0.330 0.000 0.805 180 E CB -0.051 29.785 29.700 0.227 0.000 0.744 180 E HN 0.470 nan 8.360 nan 0.000 0.451 181 A N 0.012 122.899 122.820 0.111 0.000 1.898 181 A HA -0.137 4.185 4.320 0.003 0.000 0.216 181 A C 2.069 179.673 177.584 0.034 0.000 1.181 181 A CA 1.150 53.179 52.037 -0.014 0.000 0.620 181 A CB -0.808 18.089 19.000 -0.171 0.000 0.819 181 A HN 0.239 nan 8.150 nan 0.000 0.442 182 F N -1.506 118.558 119.950 0.190 0.000 2.216 182 F HA -0.103 4.425 4.527 0.003 0.000 0.300 182 F C 2.132 178.135 175.800 0.337 0.000 1.085 182 F CA 0.863 59.005 58.000 0.236 0.000 1.326 182 F CB -0.966 38.172 39.000 0.231 0.000 1.027 182 F HN 0.475 nan 8.300 nan 0.000 0.497 183 Y N 1.172 121.691 120.300 0.366 0.000 2.114 183 Y HA -0.254 4.297 4.550 0.002 0.000 0.284 183 Y C 2.376 178.173 175.900 -0.172 0.000 1.143 183 Y CA 1.800 59.790 58.100 -0.184 0.000 1.135 183 Y CB -0.614 37.492 38.460 -0.591 0.000 0.980 183 Y HN -0.027 nan 8.280 nan 0.000 0.499 184 Q N 0.012 119.696 119.800 -0.193 0.000 2.224 184 Q HA -0.042 4.300 4.340 0.003 0.000 0.203 184 Q C 2.257 178.154 176.000 -0.172 0.000 0.970 184 Q CA 1.278 56.912 55.803 -0.281 0.000 0.865 184 Q CB -0.628 28.045 28.738 -0.109 0.000 0.922 184 Q HN 0.625 nan 8.270 nan 0.000 0.445 185 A N 0.563 123.361 122.820 -0.035 0.000 2.238 185 A HA 0.023 4.344 4.320 0.003 0.000 0.208 185 A C 0.782 178.385 177.584 0.032 0.000 1.177 185 A CA 0.221 52.270 52.037 0.020 0.000 0.804 185 A CB 0.195 19.255 19.000 0.101 0.000 0.823 185 A HN 0.183 nan 8.150 nan 0.000 0.482 186 N N -0.427 118.263 118.700 -0.017 0.000 2.598 186 N HA 0.099 4.840 4.740 0.003 0.000 0.295 186 N C 0.272 175.715 175.510 -0.112 0.000 1.729 186 N CA -0.283 52.772 53.050 0.008 0.000 0.877 186 N CB 0.492 39.071 38.487 0.153 0.000 1.405 186 N HN 0.172 nan 8.380 nan 0.000 0.491 187 R N 0.369 120.733 120.500 -0.226 0.000 2.193 187 R HA -0.022 4.320 4.340 0.003 0.000 0.229 187 R C 1.421 177.644 176.300 -0.128 0.000 1.110 187 R CA 1.198 57.105 56.100 -0.321 0.000 0.988 187 R CB -0.440 29.653 30.300 -0.345 0.000 0.871 187 R HN 0.302 nan 8.270 nan 0.000 0.458 188 T N -3.099 111.425 114.554 -0.050 0.000 3.252 188 T HA 0.179 4.531 4.350 0.003 0.000 0.286 188 T C 0.009 174.749 174.700 0.066 0.000 1.013 188 T CA -0.575 61.534 62.100 0.015 0.000 0.914 188 T CB -0.106 68.765 68.868 0.005 0.000 1.131 188 T HN -0.142 nan 8.240 nan 0.000 0.529 189 N N 0.705 119.456 118.700 0.085 0.000 2.746 189 N HA 0.295 5.037 4.740 0.003 0.000 0.250 189 N C -0.049 175.578 175.510 0.194 0.000 1.146 189 N CA -1.222 51.903 53.050 0.125 0.000 0.828 189 N CB 0.533 39.070 38.487 0.085 0.000 1.158 189 N HN 0.173 nan 8.380 nan 0.000 0.519 190 F N 3.556 123.584 119.950 0.130 0.000 2.102 190 F HA -0.077 4.451 4.527 0.002 0.000 0.298 190 F C 1.589 177.529 175.800 0.233 0.000 1.105 190 F CA 1.484 59.605 58.000 0.201 0.000 1.239 190 F CB 0.102 39.186 39.000 0.140 0.000 0.991 190 F HN 0.387 nan 8.300 nan 0.000 0.474 191 N N 0.715 119.558 118.700 0.239 0.000 2.104 191 N HA -0.157 4.585 4.740 0.003 0.000 0.190 191 N C 2.114 177.635 175.510 0.017 0.000 1.024 191 N CA 1.466 54.598 53.050 0.137 0.000 0.853 191 N CB -1.243 37.339 38.487 0.158 0.000 1.008 191 N HN 0.494 nan 8.380 nan 0.000 0.424 192 G N 0.003 108.827 108.800 0.039 0.000 2.418 192 G HA2 -0.240 3.722 3.960 0.003 0.000 0.217 192 G HA3 -0.240 3.722 3.960 0.003 0.000 0.217 192 G C 1.408 176.287 174.900 -0.034 0.000 1.158 192 G CA 0.352 45.455 45.100 0.005 0.000 0.771 192 G HN 0.296 nan 8.290 nan 0.000 0.545 193 F N 0.462 120.330 119.950 -0.136 0.000 2.084 193 F HA 0.214 4.744 4.527 0.004 0.000 0.296 193 F C 1.394 177.071 175.800 -0.205 0.000 1.111 193 F CA -0.619 57.305 58.000 -0.127 0.000 1.224 193 F CB -0.661 38.304 39.000 -0.058 0.000 0.991 193 F HN 0.154 nan 8.300 nan 0.000 0.471 197 N N -0.698 117.630 118.700 -0.620 0.000 2.240 197 N HA 0.191 4.933 4.740 0.003 0.000 0.240 197 N C 1.074 176.315 175.510 -0.449 0.000 1.277 197 N CA 0.090 52.865 53.050 -0.458 0.000 0.873 197 N CB 0.514 38.717 38.487 -0.473 0.000 1.222 197 N HN 0.447 nan 8.380 nan 0.000 0.507 198 R N 1.039 121.199 120.500 -0.567 0.000 2.082 198 R HA -0.088 4.254 4.340 0.003 0.000 0.234 198 R C 1.973 178.095 176.300 -0.297 0.000 1.136 198 R CA 2.105 57.793 56.100 -0.687 0.000 0.935 198 R CB -0.521 29.382 30.300 -0.662 0.000 0.842 198 R HN 0.263 nan 8.270 nan 0.000 0.430 199 G N -0.319 108.373 108.800 -0.181 0.000 2.422 199 G HA2 -0.237 3.725 3.960 0.003 0.000 0.218 199 G HA3 -0.237 3.725 3.960 0.003 0.000 0.218 199 G C 1.535 176.440 174.900 0.008 0.000 1.146 199 G CA 0.724 45.788 45.100 -0.060 0.000 0.769 199 G HN 0.520 nan 8.290 nan 0.000 0.547 200 A N 0.738 123.541 122.820 -0.027 0.000 1.902 200 A HA 0.061 4.382 4.320 0.003 0.000 0.217 200 A C 2.395 180.035 177.584 0.093 0.000 1.181 200 A CA 1.249 53.312 52.037 0.044 0.000 0.623 200 A CB -0.340 18.661 19.000 0.002 0.000 0.818 200 A HN 0.370 nan 8.150 nan 0.000 0.443 201 I N -0.139 120.449 120.570 0.031 0.000 2.252 201 I HA -0.217 3.954 4.170 0.003 0.000 0.245 201 I C 1.769 178.048 176.117 0.271 0.000 1.102 201 I CA 1.401 62.779 61.300 0.130 0.000 1.385 201 I CB -0.452 37.628 38.000 0.134 0.000 1.064 201 I HN 0.234 nan 8.210 nan 0.000 0.414 202 D N 0.641 121.176 120.400 0.224 0.000 2.149 202 D HA -0.227 4.415 4.640 0.003 0.000 0.198 202 D C 1.878 178.314 176.300 0.226 0.000 0.990 202 D CA 1.271 55.423 54.000 0.253 0.000 0.839 202 D CB -0.375 40.532 40.800 0.178 0.000 0.948 202 D HN 0.265 nan 8.370 nan 0.000 0.460 203 F N 1.255 121.241 119.950 0.059 0.000 2.146 203 F HA -0.071 4.457 4.527 0.003 0.000 0.298 203 F C 2.094 177.885 175.800 -0.015 0.000 1.096 203 F CA 0.834 58.846 58.000 0.021 0.000 1.275 203 F CB -0.335 38.660 39.000 -0.010 0.000 1.008 203 F HN -0.140 nan 8.300 nan 0.000 0.480 204 I N -0.594 119.869 120.570 -0.179 0.000 2.185 204 I HA -0.363 3.809 4.170 0.003 0.000 0.246 204 I C 1.845 177.628 176.117 -0.557 0.000 1.088 204 I CA 1.591 62.626 61.300 -0.442 0.000 1.347 204 I CB -0.557 37.170 38.000 -0.455 0.000 1.041 204 I HN 0.070 nan 8.210 nan 0.000 0.415 205 F N 0.142 120.010 119.950 -0.137 0.000 2.789 205 F HA 0.092 4.620 4.527 0.002 0.000 0.300 205 F C 1.449 177.173 175.800 -0.127 0.000 1.132 205 F CA 0.058 57.998 58.000 -0.100 0.000 1.404 205 F CB -0.239 38.746 39.000 -0.024 0.000 1.114 205 F HN -0.113 nan 8.300 nan 0.000 0.584 206 S N 0.000 115.655 115.700 -0.075 0.000 2.498 206 S HA 0.000 4.472 4.470 0.003 0.000 0.327 206 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 206 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517