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_B DATA FIRST_RESID 130 DATA SEQUENCE SDVPPAPAGF DFDAAKKLVD VRCNKCHTLD SVADLFRTKY KKTGQVNLIV DATA SEQUENCE KRMQGFPGSG ISDDDAKTIG IWLHEKF 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 130 S HA 0.000 nan 4.470 nan 0.000 0.000 130 S C 0.000 174.520 174.600 -0.133 0.000 0.000 130 S CA 0.000 58.143 58.200 -0.095 0.000 0.000 130 S CB 0.000 63.092 63.200 -0.180 0.000 0.000 131 D N 2.321 122.630 120.400 -0.152 0.000 2.325 131 D HA 0.161 4.801 4.640 -0.001 0.000 0.225 131 D C 0.811 177.029 176.300 -0.137 0.000 1.096 131 D CA 0.313 54.246 54.000 -0.112 0.000 0.844 131 D CB -0.060 40.697 40.800 -0.073 0.000 0.925 131 D HN 0.599 nan 8.370 nan 0.000 0.513 132 V N -3.458 116.317 119.914 -0.231 0.000 2.769 132 V HA 0.676 4.796 4.120 -0.001 0.000 0.312 132 V C -2.799 173.192 176.094 -0.171 0.000 1.061 132 V CA -2.215 59.968 62.300 -0.194 0.000 0.931 132 V CB 2.005 33.708 31.823 -0.200 0.000 1.010 132 V HN -0.196 nan 8.190 nan 0.000 0.433 133 P HA 0.347 nan 4.420 nan 0.000 0.272 133 P C -2.690 174.575 177.300 -0.059 0.000 1.230 133 P CA -1.185 61.873 63.100 -0.070 0.000 0.788 133 P CB -0.147 31.517 31.700 -0.059 0.000 0.949 134 P HA 0.066 nan 4.420 nan 0.000 0.272 134 P C -0.315 176.943 177.300 -0.069 0.000 1.223 134 P CA -0.104 62.998 63.100 0.004 0.000 0.784 134 P CB 0.206 31.921 31.700 0.025 0.000 0.923 135 A N 4.349 127.109 122.820 -0.100 0.000 2.548 135 A HA 0.251 4.571 4.320 -0.001 0.000 0.247 135 A C -1.503 176.030 177.584 -0.084 0.000 1.067 135 A CA -0.622 51.247 52.037 -0.280 0.000 0.757 135 A CB -1.426 17.437 19.000 -0.229 0.000 0.996 135 A HN 0.451 nan 8.150 nan 0.000 0.504 136 P HA 0.354 nan 4.420 nan 0.000 0.274 136 P C -0.072 177.280 177.300 0.086 0.000 1.256 136 P CA -0.204 62.914 63.100 0.031 0.000 0.795 136 P CB 0.623 32.351 31.700 0.048 0.000 1.038 137 A N 0.388 123.253 122.820 0.076 0.000 2.546 137 A HA 0.406 4.726 4.320 -0.001 0.000 0.243 137 A C 1.418 179.055 177.584 0.088 0.000 1.063 137 A CA 0.766 52.854 52.037 0.085 0.000 0.757 137 A CB -1.528 17.509 19.000 0.061 0.000 0.991 137 A HN 0.935 nan 8.150 nan 0.000 0.503 138 G N 1.132 109.990 108.800 0.098 0.000 2.176 138 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.253 138 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.253 138 G C 0.137 175.067 174.900 0.049 0.000 0.979 138 G CA 0.205 45.344 45.100 0.067 0.000 0.641 138 G HN 1.316 nan 8.290 nan 0.000 0.530 139 F N 2.256 122.146 119.950 -0.101 0.000 2.608 139 F HA 0.434 4.961 4.527 -0.000 0.000 0.380 139 F C 0.509 176.146 175.800 -0.271 0.000 1.083 139 F CA -0.051 57.803 58.000 -0.242 0.000 1.266 139 F CB 0.796 39.540 39.000 -0.427 0.000 1.076 139 F HN 0.064 nan 8.300 nan 0.000 0.574 140 D N 6.211 126.086 120.400 -0.874 0.000 2.467 140 D HA 0.083 4.722 4.640 -0.001 0.000 0.220 140 D C 0.608 176.582 176.300 -0.544 0.000 1.103 140 D CA -0.156 53.546 54.000 -0.496 0.000 0.886 140 D CB -0.014 40.578 40.800 -0.347 0.000 1.025 140 D HN 0.421 nan 8.370 nan 0.000 0.514 141 F N 1.251 121.204 119.950 0.005 0.000 2.234 141 F HA -0.088 4.438 4.527 -0.001 0.000 0.299 141 F C 2.034 177.934 175.800 0.166 0.000 1.087 141 F CA 0.622 58.800 58.000 0.296 0.000 1.340 141 F CB 0.116 39.380 39.000 0.440 0.000 1.031 141 F HN 0.306 nan 8.300 nan 0.000 0.500 142 D N 0.196 120.727 120.400 0.217 0.000 2.117 142 D HA -0.124 4.516 4.640 -0.001 0.000 0.198 142 D C 2.394 178.659 176.300 -0.059 0.000 0.982 142 D CA 1.435 55.489 54.000 0.090 0.000 0.828 142 D CB -0.578 40.265 40.800 0.072 0.000 0.967 142 D HN 0.249 nan 8.370 nan 0.000 0.464 143 A N 1.245 123.997 122.820 -0.114 0.000 1.933 143 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 143 A C 2.329 179.773 177.584 -0.233 0.000 1.175 143 A CA 2.069 54.004 52.037 -0.171 0.000 0.628 143 A CB -0.628 18.259 19.000 -0.189 0.000 0.814 143 A HN 0.230 nan 8.150 nan 0.000 0.444 144 A N 0.003 122.660 122.820 -0.271 0.000 1.902 144 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 144 A C 2.121 179.361 177.584 -0.574 0.000 1.181 144 A CA 2.044 53.923 52.037 -0.264 0.000 0.623 144 A CB -0.488 18.520 19.000 0.012 0.000 0.818 144 A HN 0.583 nan 8.150 nan 0.000 0.443 145 K N 0.045 119.913 120.400 -0.887 0.000 2.032 145 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 145 K C 1.975 178.190 176.600 -0.641 0.000 1.048 145 K CA 1.908 57.439 56.287 -1.261 0.000 0.927 145 K CB -0.205 31.891 32.500 -0.674 0.000 0.712 145 K HN 0.462 nan 8.250 nan 0.000 0.441 146 K N 0.347 120.527 120.400 -0.367 0.000 2.097 146 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 146 K C 2.130 178.600 176.600 -0.217 0.000 1.049 146 K CA 1.160 57.307 56.287 -0.232 0.000 0.933 146 K CB -0.184 32.223 32.500 -0.155 0.000 0.717 146 K HN 0.108 nan 8.250 nan 0.000 0.442 147 L N 0.977 122.063 121.223 -0.228 0.000 2.046 147 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 147 L C 2.007 178.769 176.870 -0.181 0.000 1.077 147 L CA 1.428 56.164 54.840 -0.172 0.000 0.747 147 L CB -0.271 41.703 42.059 -0.143 0.000 0.896 147 L HN -0.104 nan 8.230 nan 0.000 0.432 148 V N -0.130 119.629 119.914 -0.259 0.000 2.343 148 V HA -0.295 3.825 4.120 -0.001 0.000 0.247 148 V C 2.260 178.231 176.094 -0.206 0.000 1.051 148 V CA 1.973 64.130 62.300 -0.238 0.000 1.036 148 V CB -0.786 30.834 31.823 -0.339 0.000 0.654 148 V HN 0.450 nan 8.190 nan 0.000 0.451 149 D N -0.149 120.116 120.400 -0.225 0.000 2.149 149 D HA -0.130 4.510 4.640 -0.001 0.000 0.198 149 D C 2.108 178.343 176.300 -0.108 0.000 0.990 149 D CA 1.246 55.162 54.000 -0.139 0.000 0.839 149 D CB -0.222 40.503 40.800 -0.126 0.000 0.948 149 D HN 0.340 nan 8.370 nan 0.000 0.460 150 V N 1.041 120.886 119.914 -0.115 0.000 2.283 150 V HA -0.136 3.984 4.120 -0.001 0.000 0.243 150 V C 2.441 178.480 176.094 -0.092 0.000 1.039 150 V CA 1.241 63.486 62.300 -0.091 0.000 1.016 150 V CB -0.193 31.579 31.823 -0.084 0.000 0.650 150 V HN 0.076 nan 8.190 nan 0.000 0.449 151 R N -0.298 120.141 120.500 -0.102 0.000 2.115 151 R HA -0.017 4.322 4.340 -0.001 0.000 0.226 151 R C 1.848 178.076 176.300 -0.120 0.000 1.100 151 R CA 1.246 57.288 56.100 -0.097 0.000 0.980 151 R CB -1.068 29.179 30.300 -0.088 0.000 0.875 151 R HN 0.481 nan 8.270 nan 0.000 0.445 152 C N 0.820 120.037 119.300 -0.137 0.000 2.693 152 C HA 0.283 4.743 4.460 -0.001 0.000 0.286 152 C C 1.161 176.037 174.990 -0.189 0.000 1.277 152 C CA -0.524 58.392 59.018 -0.170 0.000 1.705 152 C CB -0.858 26.782 27.740 -0.167 0.000 1.879 152 C HN 0.375 nan 8.230 nan 0.000 0.607 153 N N 0.722 119.334 118.700 -0.147 0.000 2.204 153 N HA 0.030 4.769 4.740 -0.001 0.000 0.219 153 N C 1.572 177.010 175.510 -0.121 0.000 1.151 153 N CA -0.018 52.961 53.050 -0.119 0.000 0.867 153 N CB 0.178 38.631 38.487 -0.057 0.000 1.043 153 N HN 0.596 nan 8.380 nan 0.000 0.516 154 K N 0.241 120.554 120.400 -0.145 0.000 2.103 154 K HA 0.030 4.349 4.320 -0.001 0.000 0.204 154 K C 1.390 177.936 176.600 -0.090 0.000 1.052 154 K CA 1.154 57.382 56.287 -0.098 0.000 0.945 154 K CB 0.293 32.746 32.500 -0.079 0.000 0.722 154 K HN 0.074 nan 8.250 nan 0.000 0.443 155 C N -0.435 118.775 119.300 -0.151 0.000 2.992 155 C HA 0.190 4.649 4.460 -0.001 0.000 0.277 155 C C 0.992 175.958 174.990 -0.040 0.000 1.564 155 C CA -0.028 58.943 59.018 -0.079 0.000 1.722 155 C CB -0.616 27.105 27.740 -0.032 0.000 1.895 155 C HN 0.601 nan 8.230 nan 0.000 0.701 156 H N 0.688 119.781 119.070 0.038 0.000 2.508 156 H HA 0.526 5.082 4.556 -0.000 0.000 0.344 156 H C 0.167 175.516 175.328 0.034 0.000 1.192 156 H CA -0.154 55.917 56.048 0.039 0.000 1.290 156 H CB -0.176 29.618 29.762 0.053 0.000 1.571 156 H HN 0.317 nan 8.280 nan 0.000 0.555 157 T N -0.301 114.357 114.554 0.173 0.000 2.898 157 T HA 0.003 4.352 4.350 -0.001 0.000 0.301 157 T C 1.149 175.989 174.700 0.233 0.000 1.049 157 T CA -0.696 61.480 62.100 0.127 0.000 1.095 157 T CB 0.752 69.685 68.868 0.110 0.000 0.976 157 T HN 0.567 nan 8.240 nan 0.000 0.539 158 L N 1.126 122.435 121.223 0.142 0.000 2.141 158 L HA 0.026 4.365 4.340 -0.001 0.000 0.209 158 L C 1.942 178.951 176.870 0.231 0.000 1.094 158 L CA 1.758 56.702 54.840 0.173 0.000 0.763 158 L CB -1.117 40.995 42.059 0.089 0.000 0.908 158 L HN 0.727 nan 8.230 nan 0.000 0.437 159 D N -0.741 119.775 120.400 0.194 0.000 2.149 159 D HA -0.186 4.454 4.640 -0.001 0.000 0.198 159 D C 2.394 178.794 176.300 0.165 0.000 0.990 159 D CA 1.550 55.657 54.000 0.179 0.000 0.839 159 D CB -0.166 40.708 40.800 0.125 0.000 0.948 159 D HN 0.575 nan 8.370 nan 0.000 0.460 160 S N -0.141 115.655 115.700 0.159 0.000 2.447 160 S HA -0.101 4.368 4.470 -0.001 0.000 0.233 160 S C 1.790 176.453 174.600 0.105 0.000 1.006 160 S CA 1.113 59.385 58.200 0.119 0.000 0.957 160 S CB -0.183 63.084 63.200 0.112 0.000 0.773 160 S HN 0.213 nan 8.310 nan 0.000 0.507 161 V N -2.897 117.104 119.914 0.144 0.000 3.380 161 V HA 0.735 4.854 4.120 -0.001 0.000 0.307 161 V C 1.985 178.252 176.094 0.288 0.000 1.434 161 V CA -0.020 62.374 62.300 0.157 0.000 1.075 161 V CB -0.613 31.259 31.823 0.081 0.000 0.954 161 V HN 0.392 nan 8.190 nan 0.000 0.444 162 A N 1.306 124.318 122.820 0.320 0.000 1.877 162 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 162 A C 1.877 179.691 177.584 0.384 0.000 1.186 162 A CA 2.393 54.730 52.037 0.499 0.000 0.620 162 A CB -0.732 18.513 19.000 0.409 0.000 0.822 162 A HN 0.594 nan 8.150 nan 0.000 0.443 163 D N -0.788 119.737 120.400 0.209 0.000 2.117 163 D HA -0.124 4.516 4.640 -0.001 0.000 0.198 163 D C 1.813 178.186 176.300 0.123 0.000 0.982 163 D CA 1.196 55.271 54.000 0.125 0.000 0.828 163 D CB -0.185 40.655 40.800 0.067 0.000 0.967 163 D HN 0.251 nan 8.370 nan 0.000 0.464 164 L N -0.420 120.885 121.223 0.137 0.000 2.012 164 L HA -0.101 4.239 4.340 -0.001 0.000 0.210 164 L C 2.076 178.997 176.870 0.086 0.000 1.073 164 L CA 1.703 56.590 54.840 0.079 0.000 0.748 164 L CB -0.900 41.232 42.059 0.122 0.000 0.891 164 L HN 0.152 nan 8.230 nan 0.000 0.431 165 F N 0.141 120.201 119.950 0.184 0.000 2.102 165 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 165 F C 2.758 178.693 175.800 0.225 0.000 1.105 165 F CA 1.925 60.102 58.000 0.295 0.000 1.239 165 F CB -0.238 38.974 39.000 0.353 0.000 0.991 165 F HN 0.028 nan 8.300 nan 0.000 0.474 166 R N -0.306 120.457 120.500 0.438 0.000 2.096 166 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 166 R C 2.176 178.479 176.300 0.004 0.000 1.127 166 R CA 1.994 58.243 56.100 0.248 0.000 0.968 166 R CB -0.507 29.886 30.300 0.155 0.000 0.861 166 R HN 0.493 nan 8.270 nan 0.000 0.440 167 T N -2.017 112.511 114.554 -0.044 0.000 3.035 167 T HA 0.099 4.449 4.350 -0.001 0.000 0.259 167 T C 1.513 176.089 174.700 -0.206 0.000 1.078 167 T CA 0.345 62.383 62.100 -0.104 0.000 1.132 167 T CB 0.248 69.069 68.868 -0.078 0.000 0.900 167 T HN 0.039 nan 8.240 nan 0.000 0.480 168 K N -0.385 119.786 120.400 -0.381 0.000 2.350 168 K HA 0.273 4.592 4.320 -0.001 0.000 0.196 168 K C 1.087 177.298 176.600 -0.650 0.000 1.084 168 K CA 0.537 56.456 56.287 -0.615 0.000 0.967 168 K CB 0.157 32.041 32.500 -1.026 0.000 0.950 168 K HN 0.445 nan 8.250 nan 0.000 0.512 169 Y N 0.814 120.912 120.300 -0.337 0.000 2.638 169 Y HA 0.257 4.807 4.550 -0.001 0.000 0.275 169 Y C 2.208 177.822 175.900 -0.478 0.000 1.122 169 Y CA -0.257 57.561 58.100 -0.470 0.000 1.266 169 Y CB -0.152 37.900 38.460 -0.680 0.000 1.317 169 Y HN -0.139 nan 8.280 nan 0.000 0.501 170 K N 1.332 121.465 120.400 -0.444 0.000 2.074 170 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 170 K C 0.819 177.450 176.600 0.052 0.000 1.048 170 K CA 1.940 58.152 56.287 -0.125 0.000 0.926 170 K CB -0.041 32.498 32.500 0.066 0.000 0.713 170 K HN 0.229 nan 8.250 nan 0.000 0.444 171 K N -0.320 120.074 120.400 -0.011 0.000 2.438 171 K HA 0.059 4.379 4.320 -0.001 0.000 0.205 171 K C 0.616 177.227 176.600 0.019 0.000 1.033 171 K CA 0.416 56.712 56.287 0.014 0.000 1.089 171 K CB 1.261 33.742 32.500 -0.032 0.000 0.857 171 K HN 0.228 nan 8.250 nan 0.000 0.522 172 T N -2.464 112.095 114.554 0.008 0.000 3.145 172 T HA 0.193 4.543 4.350 -0.001 0.000 0.255 172 T C 1.170 175.887 174.700 0.029 0.000 1.039 172 T CA 0.237 62.342 62.100 0.008 0.000 0.928 172 T CB 0.494 69.355 68.868 -0.012 0.000 1.029 172 T HN 0.249 nan 8.240 nan 0.000 0.554 173 G N 1.675 110.503 108.800 0.047 0.000 2.160 173 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.244 173 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.244 173 G C 0.234 175.131 174.900 -0.005 0.000 1.022 173 G CA 0.259 45.367 45.100 0.013 0.000 0.741 173 G HN 0.602 nan 8.290 nan 0.000 0.508 174 Q N -1.020 118.790 119.800 0.017 0.000 2.110 174 Q HA 0.382 4.722 4.340 -0.001 0.000 0.232 174 Q C 2.023 178.015 176.000 -0.014 0.000 0.810 174 Q CA 0.047 55.856 55.803 0.010 0.000 1.083 174 Q CB 0.936 29.724 28.738 0.084 0.000 1.193 174 Q HN 0.374 nan 8.270 nan 0.000 0.471 175 V N 0.838 120.764 119.914 0.020 0.000 2.295 175 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 175 V C 1.893 178.034 176.094 0.079 0.000 1.049 175 V CA 2.268 64.647 62.300 0.131 0.000 1.024 175 V CB -0.341 31.600 31.823 0.197 0.000 0.648 175 V HN 0.438 nan 8.190 nan 0.000 0.447 176 N N -0.080 118.620 118.700 -0.000 0.000 2.309 176 N HA -0.128 4.612 4.740 -0.001 0.000 0.182 176 N C 1.589 177.072 175.510 -0.045 0.000 1.018 176 N CA 0.909 53.946 53.050 -0.021 0.000 0.876 176 N CB -0.244 38.217 38.487 -0.043 0.000 0.972 176 N HN 0.388 nan 8.380 nan 0.000 0.434 177 L N 0.408 121.594 121.223 -0.061 0.000 1.990 177 L HA -0.164 4.176 4.340 -0.001 0.000 0.213 177 L C 1.746 178.539 176.870 -0.128 0.000 1.072 177 L CA 1.665 56.448 54.840 -0.095 0.000 0.755 177 L CB -0.606 41.386 42.059 -0.112 0.000 0.889 177 L HN 0.161 nan 8.230 nan 0.000 0.432 178 I N -1.088 119.402 120.570 -0.132 0.000 2.163 178 I HA -0.197 3.972 4.170 -0.001 0.000 0.240 178 I C 2.584 178.648 176.117 -0.088 0.000 1.081 178 I CA 1.295 62.521 61.300 -0.123 0.000 1.353 178 I CB -1.415 36.581 38.000 -0.007 0.000 1.054 178 I HN 0.130 nan 8.210 nan 0.000 0.407 179 V N 1.028 120.922 119.914 -0.033 0.000 2.343 179 V HA -0.236 3.883 4.120 -0.001 0.000 0.247 179 V C 2.618 178.646 176.094 -0.111 0.000 1.051 179 V CA 1.509 63.774 62.300 -0.058 0.000 1.036 179 V CB -0.710 31.104 31.823 -0.014 0.000 0.654 179 V HN 0.314 nan 8.190 nan 0.000 0.451 180 K N 0.100 120.437 120.400 -0.105 0.000 2.057 180 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 180 K C 2.240 178.722 176.600 -0.196 0.000 1.049 180 K CA 1.542 57.757 56.287 -0.119 0.000 0.931 180 K CB -0.476 31.971 32.500 -0.087 0.000 0.714 180 K HN 0.438 nan 8.250 nan 0.000 0.440 181 R N 0.231 120.585 120.500 -0.244 0.000 2.073 181 R HA -0.052 4.288 4.340 -0.001 0.000 0.234 181 R C 2.213 178.012 176.300 -0.834 0.000 1.134 181 R CA 1.343 57.201 56.100 -0.404 0.000 0.952 181 R CB -0.046 30.073 30.300 -0.302 0.000 0.850 181 R HN 0.009 nan 8.270 nan 0.000 0.433 182 M N 0.726 119.938 119.600 -0.646 0.000 2.117 182 M HA -0.198 4.282 4.480 -0.001 0.000 0.262 182 M C 2.302 178.341 176.300 -0.436 0.000 1.065 182 M CA 1.626 56.526 55.300 -0.666 0.000 1.114 182 M CB -1.213 31.247 32.600 -0.233 0.000 1.361 182 M HN 0.363 nan 8.290 nan 0.000 0.408 183 Q N 0.112 119.750 119.800 -0.270 0.000 2.096 183 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 183 Q C 1.893 177.821 176.000 -0.121 0.000 0.982 183 Q CA 1.910 57.625 55.803 -0.146 0.000 0.850 183 Q CB -0.329 28.345 28.738 -0.106 0.000 0.901 183 Q HN 0.597 nan 8.270 nan 0.000 0.422 184 G N -0.287 108.403 108.800 -0.183 0.000 2.598 184 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.215 184 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.215 184 G C 0.046 175.003 174.900 0.096 0.000 1.131 184 G CA -0.263 44.800 45.100 -0.063 0.000 0.785 184 G HN 0.149 nan 8.290 nan 0.000 0.539 185 F N 1.146 121.096 119.950 -0.001 0.000 2.471 185 F HA 0.347 4.873 4.527 -0.001 0.000 0.353 185 F C -1.753 174.046 175.800 -0.003 0.000 1.113 185 F CA -3.532 54.469 58.000 0.002 0.000 1.262 185 F CB 0.409 39.413 39.000 0.008 0.000 1.146 185 F HN -0.145 nan 8.300 nan 0.000 0.578 186 P HA 0.173 nan 4.420 nan 0.000 0.262 186 P C 0.641 177.990 177.300 0.083 0.000 1.182 186 P CA 1.019 64.174 63.100 0.091 0.000 0.761 186 P CB 0.380 32.107 31.700 0.045 0.000 0.795 187 G N 2.453 111.286 108.800 0.055 0.000 2.159 187 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.256 187 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.256 187 G C 1.254 176.178 174.900 0.041 0.000 0.977 187 G CA 0.599 45.721 45.100 0.037 0.000 0.652 187 G HN 0.613 nan 8.290 nan 0.000 0.531 188 S N -0.237 115.499 115.700 0.060 0.000 2.402 188 S HA 0.280 4.750 4.470 -0.001 0.000 0.229 188 S C 2.555 177.155 174.600 0.001 0.000 1.021 188 S CA 1.662 59.886 58.200 0.039 0.000 0.974 188 S CB -0.479 62.740 63.200 0.032 0.000 0.800 188 S HN 2.388 nan 8.310 nan 0.000 0.484 189 G N 1.105 109.905 108.800 0.000 0.000 2.187 189 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.261 189 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.261 189 G C 0.001 174.888 174.900 -0.022 0.000 1.000 189 G CA 0.560 45.653 45.100 -0.012 0.000 0.718 189 G HN 0.653 nan 8.290 nan 0.000 0.519 190 I N 2.187 122.743 120.570 -0.024 0.000 2.312 190 I HA 0.346 4.515 4.170 -0.001 0.000 0.291 190 I C 1.191 177.292 176.117 -0.027 0.000 1.031 190 I CA -0.149 61.131 61.300 -0.032 0.000 1.293 190 I CB 1.251 39.224 38.000 -0.045 0.000 1.403 190 I HN 0.325 nan 8.210 nan 0.000 0.484 191 S N 3.333 119.019 115.700 -0.024 0.000 2.645 191 S HA 0.179 4.649 4.470 -0.001 0.000 0.266 191 S C 0.744 175.334 174.600 -0.018 0.000 1.258 191 S CA -0.682 57.507 58.200 -0.019 0.000 0.990 191 S CB 1.353 64.543 63.200 -0.017 0.000 0.967 191 S HN 0.546 nan 8.310 nan 0.000 0.556 192 D N 0.835 121.226 120.400 -0.014 0.000 2.123 192 D HA -0.092 4.547 4.640 -0.001 0.000 0.196 192 D C 1.267 177.564 176.300 -0.004 0.000 0.992 192 D CA 1.406 55.398 54.000 -0.012 0.000 0.833 192 D CB -0.398 40.397 40.800 -0.010 0.000 0.954 192 D HN 0.603 nan 8.370 nan 0.000 0.455 193 D N 0.491 120.890 120.400 -0.003 0.000 2.144 193 D HA -0.103 4.537 4.640 -0.001 0.000 0.200 193 D C 1.529 177.836 176.300 0.011 0.000 0.978 193 D CA 0.676 54.680 54.000 0.006 0.000 0.833 193 D CB -0.214 40.587 40.800 0.001 0.000 0.961 193 D HN 0.155 nan 8.370 nan 0.000 0.470 194 D N 0.675 121.073 120.400 -0.003 0.000 2.104 194 D HA -0.118 4.521 4.640 -0.001 0.000 0.194 194 D C 2.032 178.337 176.300 0.009 0.000 0.994 194 D CA 1.377 55.373 54.000 -0.006 0.000 0.830 194 D CB -0.340 40.445 40.800 -0.024 0.000 0.959 194 D HN 0.136 nan 8.370 nan 0.000 0.452 195 A N 0.812 123.632 122.820 -0.000 0.000 1.940 195 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 195 A C 2.077 179.676 177.584 0.025 0.000 1.176 195 A CA 1.875 53.912 52.037 -0.000 0.000 0.631 195 A CB -0.486 18.502 19.000 -0.019 0.000 0.814 195 A HN 0.195 nan 8.150 nan 0.000 0.446 196 K N -0.946 119.474 120.400 0.033 0.000 2.026 196 K HA -0.131 4.189 4.320 -0.001 0.000 0.208 196 K C 2.052 178.718 176.600 0.109 0.000 1.048 196 K CA 1.872 58.188 56.287 0.049 0.000 0.929 196 K CB -0.375 32.151 32.500 0.044 0.000 0.713 196 K HN 0.420 nan 8.250 nan 0.000 0.439 197 T N 1.612 116.264 114.554 0.163 0.000 2.708 197 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 197 T C 1.865 176.751 174.700 0.311 0.000 1.037 197 T CA 1.601 63.889 62.100 0.313 0.000 1.146 197 T CB -0.172 68.797 68.868 0.169 0.000 0.865 197 T HN 0.190 nan 8.240 nan 0.000 0.435 198 I N 1.065 121.736 120.570 0.169 0.000 2.226 198 I HA -0.115 4.055 4.170 -0.001 0.000 0.245 198 I C 2.879 179.119 176.117 0.206 0.000 1.100 198 I CA 1.324 62.718 61.300 0.157 0.000 1.374 198 I CB -0.671 37.355 38.000 0.043 0.000 1.057 198 I HN 0.319 nan 8.210 nan 0.000 0.413 199 G N 0.997 109.881 108.800 0.140 0.000 2.418 199 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 199 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 199 G C 1.694 176.693 174.900 0.164 0.000 1.158 199 G CA 0.634 45.813 45.100 0.132 0.000 0.771 199 G HN 0.312 nan 8.290 nan 0.000 0.545 200 I N -1.165 119.470 120.570 0.109 0.000 2.179 200 I HA -0.147 4.023 4.170 -0.001 0.000 0.242 200 I C 2.504 178.747 176.117 0.209 0.000 1.088 200 I CA 1.224 62.530 61.300 0.010 0.000 1.357 200 I CB -0.209 37.511 38.000 -0.467 0.000 1.051 200 I HN 0.375 nan 8.210 nan 0.000 0.409 201 W N 1.394 122.826 121.300 0.220 0.000 2.379 201 W HA -0.147 4.512 4.660 -0.000 0.000 0.307 201 W C 2.286 178.980 176.519 0.292 0.000 1.200 201 W CA 1.325 58.886 57.345 0.361 0.000 1.297 201 W CB -0.217 29.463 29.460 0.367 0.000 1.140 201 W HN -0.043 nan 8.180 nan 0.000 0.507 202 L N -0.773 120.708 121.223 0.429 0.000 2.042 202 L HA -0.318 4.022 4.340 -0.001 0.000 0.210 202 L C 2.806 179.855 176.870 0.298 0.000 1.076 202 L CA 1.923 56.929 54.840 0.277 0.000 0.749 202 L CB -1.318 40.850 42.059 0.183 0.000 0.893 202 L HN 0.189 nan 8.230 nan 0.000 0.432 203 H N 0.283 119.456 119.070 0.172 0.000 2.321 203 H HA -0.153 4.403 4.556 -0.001 0.000 0.300 203 H C 1.817 177.159 175.328 0.023 0.000 1.087 203 H CA 1.828 57.945 56.048 0.115 0.000 1.319 203 H CB 0.414 30.221 29.762 0.074 0.000 1.379 203 H HN 0.449 nan 8.280 nan 0.000 0.501 204 E N -0.705 119.457 120.200 -0.062 0.000 2.340 204 E HA -0.017 4.332 4.350 -0.001 0.000 0.194 204 E C 1.498 177.911 176.600 -0.312 0.000 0.996 204 E CA 0.221 56.506 56.400 -0.192 0.000 0.869 204 E CB 0.606 30.294 29.700 -0.020 0.000 0.835 204 E HN 0.262 nan 8.360 nan 0.000 0.493 205 K N -0.422 119.683 120.400 -0.492 0.000 2.544 205 K HA 0.140 4.459 4.320 -0.001 0.000 0.213 205 K C 0.474 176.678 176.600 -0.660 0.000 1.392 205 K CA -0.238 55.627 56.287 -0.702 0.000 0.980 205 K CB 0.221 32.029 32.500 -1.152 0.000 1.177 205 K HN -0.036 nan 8.250 nan 0.000 0.570 206 F N 0.000 119.501 119.950 -0.749 0.000 0.000 206 F HA 0.000 4.527 4.527 -0.001 0.000 0.000 206 F CA 0.000 57.762 58.000 -0.397 0.000 0.000 206 F CB 0.000 38.953 39.000 -0.078 0.000 0.000 206 F HN 0.000 nan 8.300 nan 0.000 0.000