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 3a9f_1_A DATA FIRST_RESID 129 DATA SEQUENCE TSDVPPAPAG FDFDAAKKLV DVRCNKCHTL DSVADLFRTK YKKTGQVNLI DATA SEQUENCE VKRMQGFPGS GISDDDAKTI GIWLHEKF 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 129 T HA 0.000 nan 4.350 nan 0.000 0.000 129 T C 0.000 174.686 174.700 -0.024 0.000 0.000 129 T CA 0.000 62.095 62.100 -0.008 0.000 0.000 129 T CB 0.000 68.862 68.868 -0.010 0.000 0.000 130 S N 0.428 116.104 115.700 -0.041 0.000 2.548 130 S HA 0.340 4.809 4.470 -0.002 0.000 0.277 130 S C 0.865 175.379 174.600 -0.142 0.000 1.315 130 S CA 0.119 58.240 58.200 -0.130 0.000 1.050 130 S CB 0.149 63.181 63.200 -0.280 0.000 0.918 130 S HN 0.817 nan 8.310 nan 0.000 0.497 131 D N 3.202 123.520 120.400 -0.137 0.000 2.349 131 D HA 0.025 4.664 4.640 -0.002 0.000 0.224 131 D C 0.014 176.234 176.300 -0.133 0.000 1.029 131 D CA 0.132 54.071 54.000 -0.102 0.000 0.879 131 D CB -0.137 40.630 40.800 -0.055 0.000 0.906 131 D HN 0.209 nan 8.370 nan 0.000 0.528 132 V N 1.800 121.565 119.914 -0.248 0.000 2.378 132 V HA 0.361 4.480 4.120 -0.002 0.000 0.288 132 V C -2.194 173.763 176.094 -0.229 0.000 1.016 132 V CA -1.606 60.554 62.300 -0.234 0.000 0.840 132 V CB 1.818 33.485 31.823 -0.260 0.000 0.994 132 V HN -0.022 nan 8.190 nan 0.000 0.431 133 P HA 0.363 nan 4.420 nan 0.000 0.274 133 P C -2.694 174.599 177.300 -0.011 0.000 1.256 133 P CA -1.751 61.317 63.100 -0.053 0.000 0.795 133 P CB -0.276 31.401 31.700 -0.039 0.000 1.038 134 P HA 0.105 nan 4.420 nan 0.000 0.266 134 P C -0.344 176.938 177.300 -0.030 0.000 1.195 134 P CA 0.224 63.346 63.100 0.036 0.000 0.768 134 P CB 0.054 31.777 31.700 0.039 0.000 0.838 135 A N 5.268 128.044 122.820 -0.072 0.000 2.507 135 A HA 0.258 4.577 4.320 -0.002 0.000 0.235 135 A C -1.695 175.833 177.584 -0.093 0.000 1.070 135 A CA -0.706 51.175 52.037 -0.260 0.000 0.768 135 A CB -1.361 17.379 19.000 -0.434 0.000 1.011 135 A HN 0.464 nan 8.150 nan 0.000 0.502 136 P HA 0.247 nan 4.420 nan 0.000 0.266 136 P C -0.098 177.253 177.300 0.086 0.000 1.195 136 P CA 0.303 63.425 63.100 0.037 0.000 0.768 136 P CB 0.369 32.116 31.700 0.079 0.000 0.838 137 A N 2.345 125.211 122.820 0.078 0.000 2.548 137 A HA 0.390 4.709 4.320 -0.002 0.000 0.247 137 A C 1.517 179.164 177.584 0.106 0.000 1.067 137 A CA 0.712 52.806 52.037 0.094 0.000 0.757 137 A CB -1.375 17.666 19.000 0.068 0.000 0.996 137 A HN 0.963 nan 8.150 nan 0.000 0.504 138 G N 1.293 110.175 108.800 0.136 0.000 2.157 138 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.248 138 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.248 138 G C 0.153 175.115 174.900 0.103 0.000 0.979 138 G CA 0.190 45.359 45.100 0.115 0.000 0.650 138 G HN 1.516 nan 8.290 nan 0.000 0.529 139 F N 2.017 121.918 119.950 -0.081 0.000 2.635 139 F HA 0.354 4.880 4.527 -0.002 0.000 0.379 139 F C 0.659 176.294 175.800 -0.275 0.000 1.094 139 F CA 0.188 58.030 58.000 -0.263 0.000 1.300 139 F CB 0.694 39.380 39.000 -0.524 0.000 1.035 139 F HN 0.094 nan 8.300 nan 0.000 0.581 140 D N 6.323 126.244 120.400 -0.798 0.000 2.453 140 D HA 0.037 4.676 4.640 -0.002 0.000 0.223 140 D C 0.723 176.634 176.300 -0.648 0.000 1.183 140 D CA 0.015 53.711 54.000 -0.508 0.000 0.933 140 D CB -0.240 40.346 40.800 -0.357 0.000 1.038 140 D HN 0.457 nan 8.370 nan 0.000 0.513 141 F N 1.192 121.093 119.950 -0.083 0.000 2.293 141 F HA -0.100 4.426 4.527 -0.002 0.000 0.300 141 F C 2.037 177.937 175.800 0.166 0.000 1.086 141 F CA 0.597 58.738 58.000 0.235 0.000 1.375 141 F CB 0.120 39.363 39.000 0.406 0.000 1.045 141 F HN 0.282 nan 8.300 nan 0.000 0.516 142 D N 0.184 120.707 120.400 0.205 0.000 2.097 142 D HA -0.133 4.506 4.640 -0.002 0.000 0.197 142 D C 2.390 178.665 176.300 -0.042 0.000 0.984 142 D CA 1.454 55.510 54.000 0.093 0.000 0.826 142 D CB -0.603 40.234 40.800 0.062 0.000 0.973 142 D HN 0.238 nan 8.370 nan 0.000 0.460 143 A N 1.084 123.841 122.820 -0.105 0.000 1.930 143 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 143 A C 2.306 179.778 177.584 -0.187 0.000 1.175 143 A CA 2.035 53.980 52.037 -0.153 0.000 0.627 143 A CB -0.613 18.278 19.000 -0.182 0.000 0.815 143 A HN 0.228 nan 8.150 nan 0.000 0.443 144 A N -0.090 122.609 122.820 -0.202 0.000 1.902 144 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 144 A C 2.131 179.507 177.584 -0.346 0.000 1.181 144 A CA 1.975 53.936 52.037 -0.126 0.000 0.623 144 A CB -0.459 18.648 19.000 0.180 0.000 0.818 144 A HN 0.551 nan 8.150 nan 0.000 0.443 145 K N -0.011 120.028 120.400 -0.601 0.000 2.097 145 K HA -0.175 4.144 4.320 -0.002 0.000 0.206 145 K C 1.960 178.225 176.600 -0.558 0.000 1.049 145 K CA 1.692 57.349 56.287 -1.050 0.000 0.933 145 K CB -0.169 31.885 32.500 -0.743 0.000 0.717 145 K HN 0.466 nan 8.250 nan 0.000 0.442 146 K N 0.385 120.594 120.400 -0.320 0.000 2.057 146 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 146 K C 2.087 178.563 176.600 -0.206 0.000 1.049 146 K CA 1.144 57.300 56.287 -0.217 0.000 0.931 146 K CB -0.164 32.248 32.500 -0.146 0.000 0.714 146 K HN 0.089 nan 8.250 nan 0.000 0.440 147 L N 0.955 122.057 121.223 -0.202 0.000 2.093 147 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 147 L C 1.999 178.761 176.870 -0.180 0.000 1.085 147 L CA 1.362 56.109 54.840 -0.156 0.000 0.755 147 L CB -0.241 41.750 42.059 -0.113 0.000 0.904 147 L HN -0.100 nan 8.230 nan 0.000 0.435 148 V N -0.159 119.601 119.914 -0.257 0.000 2.332 148 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 148 V C 2.262 178.201 176.094 -0.260 0.000 1.055 148 V CA 2.003 64.136 62.300 -0.278 0.000 1.038 148 V CB -0.801 30.765 31.823 -0.430 0.000 0.651 148 V HN 0.436 nan 8.190 nan 0.000 0.450 149 D N -0.096 120.140 120.400 -0.273 0.000 2.117 149 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 149 D C 2.143 178.353 176.300 -0.150 0.000 0.987 149 D CA 1.261 55.143 54.000 -0.197 0.000 0.829 149 D CB -0.332 40.362 40.800 -0.176 0.000 0.961 149 D HN 0.328 nan 8.370 nan 0.000 0.460 150 V N 1.023 120.852 119.914 -0.141 0.000 2.307 150 V HA -0.157 3.962 4.120 -0.002 0.000 0.245 150 V C 2.383 178.409 176.094 -0.113 0.000 1.045 150 V CA 1.380 63.613 62.300 -0.111 0.000 1.024 150 V CB -0.199 31.566 31.823 -0.097 0.000 0.651 150 V HN 0.097 nan 8.190 nan 0.000 0.449 151 R N -0.628 119.796 120.500 -0.125 0.000 2.161 151 R HA 0.067 4.406 4.340 -0.002 0.000 0.213 151 R C 1.657 177.866 176.300 -0.150 0.000 1.055 151 R CA 0.930 56.959 56.100 -0.119 0.000 0.996 151 R CB -0.884 29.353 30.300 -0.105 0.000 0.901 151 R HN 0.474 nan 8.270 nan 0.000 0.456 152 C N 0.992 120.184 119.300 -0.181 0.000 2.778 152 C HA 0.339 4.798 4.460 -0.002 0.000 0.294 152 C C 0.900 175.734 174.990 -0.259 0.000 1.331 152 C CA -0.558 58.323 59.018 -0.228 0.000 1.741 152 C CB -0.842 26.759 27.740 -0.231 0.000 2.106 152 C HN 0.364 nan 8.230 nan 0.000 0.603 153 N N 0.263 118.839 118.700 -0.207 0.000 2.241 153 N HA 0.070 4.809 4.740 -0.002 0.000 0.238 153 N C 1.272 176.693 175.510 -0.149 0.000 1.244 153 N CA -0.107 52.841 53.050 -0.170 0.000 0.880 153 N CB 0.376 38.803 38.487 -0.101 0.000 1.179 153 N HN 0.406 nan 8.380 nan 0.000 0.513 154 K N 0.421 120.719 120.400 -0.170 0.000 2.067 154 K HA 0.158 4.477 4.320 -0.002 0.000 0.203 154 K C 1.666 178.211 176.600 -0.093 0.000 1.048 154 K CA 0.832 57.053 56.287 -0.108 0.000 0.954 154 K CB -0.039 32.408 32.500 -0.087 0.000 0.737 154 K HN 0.141 nan 8.250 nan 0.000 0.444 155 C N -0.284 118.931 119.300 -0.142 0.000 2.611 155 C HA 0.108 4.567 4.460 -0.002 0.000 0.282 155 C C 0.668 175.680 174.990 0.038 0.000 1.321 155 C CA -0.158 58.837 59.018 -0.039 0.000 1.747 155 C CB -0.675 27.086 27.740 0.035 0.000 2.124 155 C HN 0.564 nan 8.230 nan 0.000 0.531 156 H N -2.128 116.956 119.070 0.023 0.000 3.042 156 H HA 0.472 5.028 4.556 -0.001 0.000 0.346 156 H C -0.386 174.951 175.328 0.015 0.000 1.294 156 H CA -0.388 55.676 56.048 0.025 0.000 1.141 156 H CB -0.066 29.721 29.762 0.041 0.000 1.872 156 H HN -0.013 nan 8.280 nan 0.000 0.541 157 T N -0.152 114.496 114.554 0.157 0.000 2.926 157 T HA 0.062 4.411 4.350 -0.002 0.000 0.307 157 T C 1.100 175.929 174.700 0.214 0.000 1.059 157 T CA -0.546 61.618 62.100 0.106 0.000 1.122 157 T CB 0.853 69.777 68.868 0.094 0.000 0.972 157 T HN 0.584 nan 8.240 nan 0.000 0.545 158 L N 1.344 122.623 121.223 0.094 0.000 2.083 158 L HA 0.013 4.352 4.340 -0.002 0.000 0.209 158 L C 1.969 178.949 176.870 0.183 0.000 1.083 158 L CA 1.794 56.694 54.840 0.100 0.000 0.752 158 L CB -1.093 40.932 42.059 -0.057 0.000 0.899 158 L HN 0.737 nan 8.230 nan 0.000 0.433 159 D N -0.617 119.888 120.400 0.175 0.000 2.133 159 D HA -0.204 4.435 4.640 -0.002 0.000 0.195 159 D C 2.377 178.779 176.300 0.169 0.000 0.997 159 D CA 1.665 55.776 54.000 0.186 0.000 0.840 159 D CB -0.241 40.638 40.800 0.133 0.000 0.947 159 D HN 0.582 nan 8.370 nan 0.000 0.452 160 S N -0.174 115.618 115.700 0.153 0.000 2.474 160 S HA -0.089 4.380 4.470 -0.002 0.000 0.235 160 S C 1.705 176.368 174.600 0.106 0.000 0.997 160 S CA 1.042 59.313 58.200 0.118 0.000 0.949 160 S CB -0.132 63.132 63.200 0.106 0.000 0.766 160 S HN 0.211 nan 8.310 nan 0.000 0.517 161 V N -3.178 116.822 119.914 0.142 0.000 3.253 161 V HA 0.748 4.867 4.120 -0.002 0.000 0.320 161 V C 1.865 178.127 176.094 0.280 0.000 1.442 161 V CA -0.062 62.328 62.300 0.151 0.000 1.097 161 V CB -0.592 31.268 31.823 0.060 0.000 1.008 161 V HN 0.366 nan 8.190 nan 0.000 0.463 162 A N 1.096 124.104 122.820 0.314 0.000 1.877 162 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 162 A C 1.865 179.703 177.584 0.423 0.000 1.186 162 A CA 2.283 54.615 52.037 0.493 0.000 0.620 162 A CB -0.602 18.675 19.000 0.462 0.000 0.822 162 A HN 0.522 nan 8.150 nan 0.000 0.443 163 D N -0.245 120.303 120.400 0.246 0.000 2.097 163 D HA -0.136 4.503 4.640 -0.002 0.000 0.195 163 D C 1.948 178.352 176.300 0.174 0.000 0.989 163 D CA 1.220 55.321 54.000 0.167 0.000 0.827 163 D CB -0.477 40.383 40.800 0.101 0.000 0.966 163 D HN 0.428 nan 8.370 nan 0.000 0.456 164 L N -0.186 121.150 121.223 0.188 0.000 2.046 164 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 164 L C 2.320 179.337 176.870 0.245 0.000 1.077 164 L CA 1.144 56.083 54.840 0.166 0.000 0.747 164 L CB -0.255 41.907 42.059 0.170 0.000 0.896 164 L HN -0.069 nan 8.230 nan 0.000 0.432 165 F N 0.827 120.938 119.950 0.269 0.000 2.091 165 F HA -0.278 4.248 4.527 -0.001 0.000 0.299 165 F C 2.591 178.581 175.800 0.316 0.000 1.103 165 F CA 1.849 60.073 58.000 0.373 0.000 1.228 165 F CB -0.263 38.941 39.000 0.339 0.000 0.984 165 F HN -0.035 nan 8.300 nan 0.000 0.477 166 R N -0.457 120.200 120.500 0.262 0.000 2.073 166 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 166 R C 2.339 178.607 176.300 -0.053 0.000 1.134 166 R CA 2.161 58.314 56.100 0.087 0.000 0.952 166 R CB -1.011 29.379 30.300 0.150 0.000 0.850 166 R HN 0.510 nan 8.270 nan 0.000 0.433 167 T N -1.198 113.338 114.554 -0.030 0.000 2.851 167 T HA -0.068 4.281 4.350 -0.002 0.000 0.262 167 T C 1.905 176.512 174.700 -0.156 0.000 1.043 167 T CA 0.968 63.024 62.100 -0.072 0.000 1.140 167 T CB 0.042 68.884 68.868 -0.043 0.000 0.872 167 T HN 0.147 nan 8.240 nan 0.000 0.446 168 K N -0.938 119.318 120.400 -0.241 0.000 2.211 168 K HA 0.109 4.428 4.320 -0.002 0.000 0.201 168 K C 1.377 177.576 176.600 -0.668 0.000 1.052 168 K CA 0.560 56.554 56.287 -0.487 0.000 0.973 168 K CB 0.134 32.239 32.500 -0.657 0.000 0.766 168 K HN 0.465 nan 8.250 nan 0.000 0.466 169 Y N -0.371 119.778 120.300 -0.251 0.000 2.678 169 Y HA 0.208 4.758 4.550 -0.000 0.000 0.274 169 Y C 2.027 177.708 175.900 -0.365 0.000 1.114 169 Y CA 0.145 58.053 58.100 -0.319 0.000 1.274 169 Y CB -0.110 38.116 38.460 -0.390 0.000 1.438 169 Y HN -0.174 nan 8.280 nan 0.000 0.493 170 K N 1.156 121.304 120.400 -0.421 0.000 2.026 170 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 170 K C 1.759 178.321 176.600 -0.063 0.000 1.048 170 K CA 1.579 57.740 56.287 -0.210 0.000 0.929 170 K CB -0.040 32.363 32.500 -0.163 0.000 0.713 170 K HN 0.121 nan 8.250 nan 0.000 0.439 171 K N -0.219 120.127 120.400 -0.089 0.000 2.209 171 K HA -0.083 4.236 4.320 -0.002 0.000 0.204 171 K C 1.712 178.285 176.600 -0.044 0.000 1.048 171 K CA 1.665 57.921 56.287 -0.052 0.000 0.940 171 K CB 0.033 32.496 32.500 -0.061 0.000 0.729 171 K HN 0.413 nan 8.250 nan 0.000 0.451 172 T N -3.083 111.432 114.554 -0.064 0.000 3.086 172 T HA 0.176 4.525 4.350 -0.002 0.000 0.250 172 T C 1.089 175.776 174.700 -0.023 0.000 1.074 172 T CA 0.299 62.368 62.100 -0.051 0.000 0.988 172 T CB 0.477 69.295 68.868 -0.083 0.000 0.988 172 T HN 0.271 nan 8.240 nan 0.000 0.530 173 G N 1.751 110.547 108.800 -0.006 0.000 2.221 173 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.265 173 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.265 173 G C 0.109 175.002 174.900 -0.012 0.000 1.041 173 G CA 0.263 45.360 45.100 -0.006 0.000 0.807 173 G HN 0.628 nan 8.290 nan 0.000 0.502 174 Q N -0.875 118.940 119.800 0.024 0.000 2.182 174 Q HA 0.413 4.752 4.340 -0.002 0.000 0.305 174 Q C 1.871 177.932 176.000 0.102 0.000 0.880 174 Q CA -0.250 55.598 55.803 0.075 0.000 1.131 174 Q CB 0.929 29.751 28.738 0.141 0.000 1.237 174 Q HN 0.354 nan 8.270 nan 0.000 0.447 175 V N 0.520 120.470 119.914 0.061 0.000 2.295 175 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 175 V C 1.963 178.104 176.094 0.078 0.000 1.049 175 V CA 2.299 64.676 62.300 0.129 0.000 1.024 175 V CB -0.345 31.606 31.823 0.214 0.000 0.648 175 V HN 0.512 nan 8.190 nan 0.000 0.447 176 N N 0.053 118.766 118.700 0.020 0.000 2.166 176 N HA -0.172 4.567 4.740 -0.002 0.000 0.186 176 N C 1.644 177.139 175.510 -0.026 0.000 1.019 176 N CA 1.289 54.336 53.050 -0.006 0.000 0.856 176 N CB -0.290 38.182 38.487 -0.025 0.000 0.993 176 N HN 0.363 nan 8.380 nan 0.000 0.426 177 L N 0.073 121.287 121.223 -0.015 0.000 1.990 177 L HA -0.127 4.212 4.340 -0.002 0.000 0.213 177 L C 2.033 178.840 176.870 -0.104 0.000 1.072 177 L CA 1.577 56.402 54.840 -0.024 0.000 0.755 177 L CB -0.831 41.256 42.059 0.046 0.000 0.889 177 L HN 0.310 nan 8.230 nan 0.000 0.432 178 I N -1.580 118.869 120.570 -0.203 0.000 2.353 178 I HA -0.150 4.019 4.170 -0.002 0.000 0.248 178 I C 2.175 178.153 176.117 -0.231 0.000 1.119 178 I CA 1.144 62.213 61.300 -0.385 0.000 1.417 178 I CB -0.198 37.238 38.000 -0.940 0.000 1.078 178 I HN 0.087 nan 8.210 nan 0.000 0.421 179 V N 1.012 120.851 119.914 -0.124 0.000 2.343 179 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 179 V C 2.573 178.584 176.094 -0.138 0.000 1.051 179 V CA 1.564 63.800 62.300 -0.106 0.000 1.036 179 V CB -0.894 30.904 31.823 -0.041 0.000 0.654 179 V HN 0.325 nan 8.190 nan 0.000 0.451 180 K N 0.114 120.442 120.400 -0.120 0.000 2.148 180 K HA -0.078 4.241 4.320 -0.002 0.000 0.204 180 K C 2.236 178.723 176.600 -0.188 0.000 1.050 180 K CA 1.084 57.299 56.287 -0.120 0.000 0.942 180 K CB -0.387 32.067 32.500 -0.076 0.000 0.724 180 K HN 0.430 nan 8.250 nan 0.000 0.446 181 R N 0.194 120.549 120.500 -0.242 0.000 2.073 181 R HA 0.007 4.346 4.340 -0.002 0.000 0.234 181 R C 2.408 178.241 176.300 -0.779 0.000 1.134 181 R CA 1.356 57.225 56.100 -0.386 0.000 0.952 181 R CB -0.200 29.917 30.300 -0.306 0.000 0.850 181 R HN 0.100 nan 8.270 nan 0.000 0.433 182 M N 0.554 119.766 119.600 -0.646 0.000 2.117 182 M HA -0.210 4.269 4.480 -0.002 0.000 0.262 182 M C 2.315 178.374 176.300 -0.402 0.000 1.065 182 M CA 1.599 56.506 55.300 -0.654 0.000 1.114 182 M CB -0.984 31.451 32.600 -0.274 0.000 1.361 182 M HN 0.260 nan 8.290 nan 0.000 0.408 183 Q N 0.094 119.741 119.800 -0.254 0.000 2.096 183 Q HA -0.145 4.194 4.340 -0.002 0.000 0.204 183 Q C 1.905 177.846 176.000 -0.098 0.000 0.982 183 Q CA 1.938 57.660 55.803 -0.135 0.000 0.850 183 Q CB -0.324 28.355 28.738 -0.100 0.000 0.901 183 Q HN 0.593 nan 8.270 nan 0.000 0.422 184 G N -0.280 108.433 108.800 -0.145 0.000 2.598 184 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.215 184 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.215 184 G C 0.099 175.077 174.900 0.130 0.000 1.131 184 G CA -0.272 44.812 45.100 -0.028 0.000 0.785 184 G HN 0.159 nan 8.290 nan 0.000 0.539 185 F N 1.380 121.331 119.950 0.002 0.000 2.518 185 F HA 0.324 4.849 4.527 -0.002 0.000 0.359 185 F C -1.705 174.095 175.800 0.001 0.000 1.118 185 F CA -3.503 54.501 58.000 0.006 0.000 1.287 185 F CB 0.387 39.395 39.000 0.013 0.000 1.132 185 F HN -0.115 nan 8.300 nan 0.000 0.587 186 P HA 0.194 nan 4.420 nan 0.000 0.265 186 P C 0.645 177.993 177.300 0.080 0.000 1.193 186 P CA 0.654 63.809 63.100 0.091 0.000 0.765 186 P CB 0.437 32.163 31.700 0.044 0.000 0.823 187 G N 2.476 111.308 108.800 0.053 0.000 2.148 187 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.254 187 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.254 187 G C 1.224 176.145 174.900 0.035 0.000 0.981 187 G CA 0.617 45.737 45.100 0.034 0.000 0.670 187 G HN 0.634 nan 8.290 nan 0.000 0.528 188 S N -0.227 115.504 115.700 0.051 0.000 2.399 188 S HA 0.254 4.723 4.470 -0.002 0.000 0.231 188 S C 2.555 177.151 174.600 -0.006 0.000 1.022 188 S CA 1.653 59.871 58.200 0.030 0.000 0.983 188 S CB -0.518 62.696 63.200 0.024 0.000 0.803 188 S HN 2.399 nan 8.310 nan 0.000 0.480 189 G N 1.044 109.842 108.800 -0.005 0.000 2.203 189 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.263 189 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.263 189 G C -0.015 174.870 174.900 -0.026 0.000 1.012 189 G CA 0.568 45.658 45.100 -0.016 0.000 0.749 189 G HN 0.659 nan 8.290 nan 0.000 0.512 190 I N 2.088 122.641 120.570 -0.028 0.000 2.304 190 I HA 0.357 4.526 4.170 -0.002 0.000 0.291 190 I C 1.157 177.257 176.117 -0.029 0.000 1.018 190 I CA -0.181 61.097 61.300 -0.037 0.000 1.260 190 I CB 1.307 39.276 38.000 -0.051 0.000 1.390 190 I HN 0.322 nan 8.210 nan 0.000 0.475 191 S N 3.299 118.984 115.700 -0.025 0.000 2.645 191 S HA 0.195 4.664 4.470 -0.002 0.000 0.266 191 S C 0.745 175.334 174.600 -0.018 0.000 1.258 191 S CA -0.669 57.519 58.200 -0.019 0.000 0.990 191 S CB 1.351 64.541 63.200 -0.016 0.000 0.967 191 S HN 0.548 nan 8.310 nan 0.000 0.556 192 D N 0.785 121.177 120.400 -0.014 0.000 2.123 192 D HA -0.098 4.541 4.640 -0.002 0.000 0.196 192 D C 1.335 177.631 176.300 -0.005 0.000 0.992 192 D CA 1.353 55.346 54.000 -0.012 0.000 0.833 192 D CB -0.384 40.411 40.800 -0.009 0.000 0.954 192 D HN 0.594 nan 8.370 nan 0.000 0.455 193 D N 0.619 121.018 120.400 -0.002 0.000 2.144 193 D HA -0.115 4.524 4.640 -0.002 0.000 0.200 193 D C 1.495 177.802 176.300 0.011 0.000 0.978 193 D CA 0.745 54.749 54.000 0.007 0.000 0.833 193 D CB -0.154 40.649 40.800 0.004 0.000 0.961 193 D HN 0.178 nan 8.370 nan 0.000 0.470 194 D N 0.753 121.152 120.400 -0.003 0.000 2.123 194 D HA -0.122 4.517 4.640 -0.002 0.000 0.196 194 D C 2.025 178.327 176.300 0.003 0.000 0.992 194 D CA 1.233 55.229 54.000 -0.006 0.000 0.833 194 D CB -0.298 40.486 40.800 -0.025 0.000 0.954 194 D HN 0.133 nan 8.370 nan 0.000 0.455 195 A N 0.932 123.748 122.820 -0.006 0.000 1.933 195 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 195 A C 2.068 179.661 177.584 0.015 0.000 1.175 195 A CA 1.480 53.513 52.037 -0.008 0.000 0.628 195 A CB -0.342 18.644 19.000 -0.023 0.000 0.814 195 A HN 0.159 nan 8.150 nan 0.000 0.444 196 K N -0.932 119.481 120.400 0.021 0.000 2.026 196 K HA -0.092 4.227 4.320 -0.002 0.000 0.208 196 K C 2.140 178.782 176.600 0.070 0.000 1.048 196 K CA 1.799 58.104 56.287 0.031 0.000 0.929 196 K CB -0.456 32.060 32.500 0.027 0.000 0.713 196 K HN 0.442 nan 8.250 nan 0.000 0.439 197 T N 1.685 116.308 114.554 0.115 0.000 2.708 197 T HA -0.102 4.247 4.350 -0.002 0.000 0.266 197 T C 1.931 176.778 174.700 0.246 0.000 1.037 197 T CA 1.186 63.427 62.100 0.235 0.000 1.146 197 T CB -0.193 68.779 68.868 0.173 0.000 0.865 197 T HN 0.121 nan 8.240 nan 0.000 0.435 198 I N 1.059 121.713 120.570 0.140 0.000 2.226 198 I HA -0.095 4.074 4.170 -0.002 0.000 0.245 198 I C 2.888 179.115 176.117 0.183 0.000 1.100 198 I CA 1.257 62.637 61.300 0.134 0.000 1.374 198 I CB -0.689 37.325 38.000 0.023 0.000 1.057 198 I HN 0.313 nan 8.210 nan 0.000 0.413 199 G N 1.107 109.983 108.800 0.126 0.000 2.418 199 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 199 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 199 G C 1.698 176.706 174.900 0.179 0.000 1.158 199 G CA 0.676 45.857 45.100 0.135 0.000 0.771 199 G HN 0.307 nan 8.290 nan 0.000 0.545 200 I N -1.178 119.465 120.570 0.121 0.000 2.179 200 I HA -0.154 4.015 4.170 -0.002 0.000 0.242 200 I C 2.513 178.772 176.117 0.236 0.000 1.088 200 I CA 1.288 62.619 61.300 0.051 0.000 1.357 200 I CB -0.220 37.564 38.000 -0.361 0.000 1.051 200 I HN 0.379 nan 8.210 nan 0.000 0.409 201 W N 1.378 122.811 121.300 0.221 0.000 2.379 201 W HA -0.168 4.491 4.660 -0.002 0.000 0.307 201 W C 2.289 178.969 176.519 0.269 0.000 1.200 201 W CA 1.405 58.961 57.345 0.351 0.000 1.297 201 W CB -0.217 29.439 29.460 0.327 0.000 1.140 201 W HN -0.036 nan 8.180 nan 0.000 0.507 202 L N -0.818 120.667 121.223 0.437 0.000 2.046 202 L HA -0.293 4.046 4.340 -0.002 0.000 0.208 202 L C 2.820 179.872 176.870 0.304 0.000 1.077 202 L CA 1.859 56.887 54.840 0.312 0.000 0.747 202 L CB -1.334 40.869 42.059 0.240 0.000 0.896 202 L HN 0.198 nan 8.230 nan 0.000 0.432 203 H N 0.421 119.599 119.070 0.180 0.000 2.353 203 H HA -0.145 4.409 4.556 -0.002 0.000 0.300 203 H C 1.739 177.080 175.328 0.023 0.000 1.090 203 H CA 1.762 57.881 56.048 0.118 0.000 1.327 203 H CB 0.420 30.230 29.762 0.079 0.000 1.383 203 H HN 0.452 nan 8.280 nan 0.000 0.508 204 E N -0.626 119.474 120.200 -0.167 0.000 2.340 204 E HA -0.015 4.334 4.350 -0.002 0.000 0.194 204 E C 1.529 177.894 176.600 -0.390 0.000 0.996 204 E CA 0.190 56.409 56.400 -0.302 0.000 0.869 204 E CB 0.585 30.222 29.700 -0.105 0.000 0.835 204 E HN 0.289 nan 8.360 nan 0.000 0.493 205 K N -0.460 119.618 120.400 -0.537 0.000 2.511 205 K HA 0.147 4.466 4.320 -0.002 0.000 0.209 205 K C 0.488 176.719 176.600 -0.613 0.000 1.301 205 K CA -0.196 55.651 56.287 -0.733 0.000 0.967 205 K CB 0.262 32.002 32.500 -1.266 0.000 1.109 205 K HN -0.043 nan 8.250 nan 0.000 0.561 206 F N 0.000 119.554 119.950 -0.661 0.000 2.286 206 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 206 F CA 0.000 57.832 58.000 -0.280 0.000 1.383 206 F CB 0.000 39.003 39.000 0.004 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574