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 1lt9_1_A DATA FIRST_RESID 126 DATA SEQUENCE VIEKVQHIQL LQKNVRAQLV DMKRLEVDID IKIRSCRGSC SRALAREVDL DATA SEQUENCE KDYEDQQKQL EQVIA 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 126 V HA 0.000 nan 4.120 nan 0.000 0.244 126 V C 0.000 176.099 176.094 0.008 0.000 1.182 126 V CA 0.000 62.306 62.300 0.009 0.000 1.235 126 V CB 0.000 31.832 31.823 0.015 0.000 1.184 127 I N 5.236 125.806 120.570 -0.000 0.000 2.754 127 I HA 0.207 4.381 4.170 0.007 0.000 0.285 127 I C 1.689 177.798 176.117 -0.014 0.000 1.166 127 I CA 0.629 61.922 61.300 -0.011 0.000 1.417 127 I CB 1.205 39.193 38.000 -0.021 0.000 1.382 127 I HN 1.049 nan 8.210 nan 0.000 0.588 128 E N 7.551 127.734 120.200 -0.027 0.000 2.108 128 E HA -0.339 4.015 4.350 0.007 0.000 0.203 128 E C 1.605 178.123 176.600 -0.136 0.000 1.022 128 E CA 2.897 59.271 56.400 -0.043 0.000 0.823 128 E CB -0.204 29.447 29.700 -0.083 0.000 0.744 128 E HN 0.850 nan 8.360 nan 0.000 0.456 129 K N 0.142 120.426 120.400 -0.192 0.000 2.147 129 K HA -0.069 4.255 4.320 0.007 0.000 0.205 129 K C 2.149 178.723 176.600 -0.043 0.000 1.049 129 K CA 1.621 57.788 56.287 -0.199 0.000 0.936 129 K CB -0.312 32.107 32.500 -0.135 0.000 0.722 129 K HN 0.049 nan 8.250 nan 0.000 0.446 130 V N 1.277 121.185 119.914 -0.010 0.000 3.041 130 V HA -0.134 3.990 4.120 0.007 0.000 0.260 130 V C 2.389 178.517 176.094 0.056 0.000 1.105 130 V CA 1.606 63.919 62.300 0.021 0.000 1.125 130 V CB -0.415 31.415 31.823 0.012 0.000 0.730 130 V HN 0.446 nan 8.190 nan 0.000 0.479 131 Q N -1.094 118.761 119.800 0.092 0.000 2.354 131 Q HA -0.099 4.245 4.340 0.007 0.000 0.203 131 Q C 2.130 178.230 176.000 0.167 0.000 0.933 131 Q CA 0.610 56.483 55.803 0.117 0.000 0.901 131 Q CB 0.126 28.936 28.738 0.121 0.000 1.007 131 Q HN 0.694 nan 8.270 nan 0.000 0.495 132 H N -0.169 118.902 119.070 0.002 0.000 2.428 132 H HA -0.019 4.541 4.556 0.007 0.000 0.296 132 H C 1.616 176.945 175.328 0.003 0.000 1.062 132 H CA 1.260 57.309 56.048 0.002 0.000 1.350 132 H CB 0.167 29.931 29.762 0.002 0.000 1.403 132 H HN 0.234 nan 8.280 nan 0.000 0.533 133 I N 0.134 120.783 120.570 0.132 0.000 2.406 133 I HA -0.214 3.961 4.170 0.007 0.000 0.249 133 I C 1.877 178.020 176.117 0.044 0.000 1.122 133 I CA 0.917 62.259 61.300 0.070 0.000 1.431 133 I CB -0.216 37.814 38.000 0.050 0.000 1.087 133 I HN 0.284 nan 8.210 nan 0.000 0.424 134 Q N 0.321 120.147 119.800 0.043 0.000 2.234 134 Q HA -0.232 4.113 4.340 0.007 0.000 0.206 134 Q C 2.156 178.166 176.000 0.016 0.000 0.980 134 Q CA 1.303 57.122 55.803 0.026 0.000 0.869 134 Q CB -0.128 28.626 28.738 0.026 0.000 0.912 134 Q HN 0.415 nan 8.270 nan 0.000 0.436 135 L N 0.196 121.427 121.223 0.014 0.000 2.049 135 L HA -0.094 4.251 4.340 0.007 0.000 0.203 135 L C 1.915 178.783 176.870 -0.003 0.000 1.074 135 L CA 1.446 56.281 54.840 -0.008 0.000 0.749 135 L CB -0.327 41.706 42.059 -0.043 0.000 0.907 135 L HN 0.163 nan 8.230 nan 0.000 0.439 136 L N -0.642 120.585 121.223 0.007 0.000 2.127 136 L HA -0.237 4.107 4.340 0.007 0.000 0.211 136 L C 2.614 179.492 176.870 0.012 0.000 1.089 136 L CA 1.245 56.091 54.840 0.010 0.000 0.757 136 L CB -0.587 41.485 42.059 0.021 0.000 0.899 136 L HN 0.475 nan 8.230 nan 0.000 0.434 137 Q N -0.172 119.637 119.800 0.014 0.000 2.170 137 Q HA -0.205 4.140 4.340 0.007 0.000 0.203 137 Q C 2.103 178.110 176.000 0.011 0.000 0.976 137 Q CA 1.270 57.082 55.803 0.014 0.000 0.858 137 Q CB 0.016 28.763 28.738 0.014 0.000 0.907 137 Q HN 0.515 nan 8.270 nan 0.000 0.433 138 K N 0.223 120.627 120.400 0.008 0.000 2.067 138 K HA -0.012 4.312 4.320 0.007 0.000 0.203 138 K C 1.806 178.409 176.600 0.005 0.000 1.048 138 K CA 0.659 56.949 56.287 0.005 0.000 0.954 138 K CB 0.022 32.523 32.500 0.001 0.000 0.737 138 K HN 0.115 nan 8.250 nan 0.000 0.444 139 N N 1.171 119.873 118.700 0.002 0.000 2.091 139 N HA -0.171 4.573 4.740 0.007 0.000 0.193 139 N C 1.977 177.493 175.510 0.009 0.000 1.021 139 N CA 1.846 54.898 53.050 0.002 0.000 0.862 139 N CB -0.458 38.028 38.487 -0.001 0.000 1.018 139 N HN 0.176 nan 8.380 nan 0.000 0.429 140 V N -0.557 119.365 119.914 0.013 0.000 2.488 140 V HA 0.031 4.156 4.120 0.007 0.000 0.246 140 V C 2.297 178.406 176.094 0.025 0.000 1.046 140 V CA 1.331 63.644 62.300 0.020 0.000 1.053 140 V CB -0.623 31.213 31.823 0.021 0.000 0.679 140 V HN 0.100 nan 8.190 nan 0.000 0.458 141 R N 0.958 121.470 120.500 0.020 0.000 2.189 141 R HA 0.040 4.385 4.340 0.007 0.000 0.223 141 R C 2.076 178.387 176.300 0.018 0.000 1.092 141 R CA 1.369 57.482 56.100 0.022 0.000 0.989 141 R CB -0.423 29.887 30.300 0.016 0.000 0.876 141 R HN 0.612 nan 8.270 nan 0.000 0.457 142 A N 0.421 123.249 122.820 0.013 0.000 1.835 142 A HA -0.130 4.194 4.320 0.007 0.000 0.213 142 A C 1.997 179.587 177.584 0.009 0.000 1.210 142 A CA 1.013 53.053 52.037 0.007 0.000 0.605 142 A CB -0.629 18.373 19.000 0.003 0.000 0.860 142 A HN 0.430 nan 8.150 nan 0.000 0.447 143 Q N -0.633 119.176 119.800 0.016 0.000 2.248 143 Q HA -0.181 4.163 4.340 0.007 0.000 0.208 143 Q C 2.022 178.045 176.000 0.038 0.000 0.984 143 Q CA 1.301 57.118 55.803 0.023 0.000 0.875 143 Q CB -0.282 28.473 28.738 0.029 0.000 0.910 143 Q HN 0.688 nan 8.270 nan 0.000 0.433 144 L N -0.953 120.300 121.223 0.050 0.000 1.988 144 L HA -0.202 4.142 4.340 0.007 0.000 0.207 144 L C 2.307 179.192 176.870 0.025 0.000 1.071 144 L CA 0.909 55.801 54.840 0.086 0.000 0.744 144 L CB -0.378 41.736 42.059 0.091 0.000 0.893 144 L HN 0.090 nan 8.230 nan 0.000 0.433 145 V N -0.076 119.838 119.914 0.000 0.000 2.392 145 V HA -0.337 3.788 4.120 0.007 0.000 0.249 145 V C 2.185 178.239 176.094 -0.067 0.000 1.059 145 V CA 2.101 64.379 62.300 -0.036 0.000 1.051 145 V CB -0.510 31.301 31.823 -0.021 0.000 0.658 145 V HN 0.529 nan 8.190 nan 0.000 0.455 146 D N -0.663 119.712 120.400 -0.042 0.000 2.097 146 D HA -0.176 4.468 4.640 0.007 0.000 0.195 146 D C 2.172 178.427 176.300 -0.076 0.000 0.989 146 D CA 1.460 55.433 54.000 -0.046 0.000 0.827 146 D CB -0.105 40.684 40.800 -0.019 0.000 0.966 146 D HN 0.159 nan 8.370 nan 0.000 0.456 147 M N 0.333 119.890 119.600 -0.071 0.000 2.099 147 M HA -0.105 4.379 4.480 0.007 0.000 0.262 147 M C 2.233 178.315 176.300 -0.364 0.000 1.067 147 M CA 1.157 56.395 55.300 -0.104 0.000 1.124 147 M CB -0.992 31.655 32.600 0.078 0.000 1.353 147 M HN 0.077 nan 8.290 nan 0.000 0.410 148 K N -0.069 119.997 120.400 -0.556 0.000 2.127 148 K HA -0.222 4.102 4.320 0.007 0.000 0.208 148 K C 2.095 178.468 176.600 -0.379 0.000 1.047 148 K CA 1.638 57.483 56.287 -0.738 0.000 0.927 148 K CB 0.067 32.318 32.500 -0.416 0.000 0.716 148 K HN 0.247 nan 8.250 nan 0.000 0.450 149 R N 0.005 120.371 120.500 -0.224 0.000 2.055 149 R HA -0.101 4.244 4.340 0.007 0.000 0.228 149 R C 2.361 178.589 176.300 -0.120 0.000 1.143 149 R CA 1.239 57.258 56.100 -0.136 0.000 0.945 149 R CB -0.535 29.712 30.300 -0.088 0.000 0.841 149 R HN 0.133 nan 8.270 nan 0.000 0.429 150 L N 1.735 122.893 121.223 -0.107 0.000 2.089 150 L HA -0.238 4.106 4.340 0.007 0.000 0.213 150 L C 2.085 178.913 176.870 -0.072 0.000 1.079 150 L CA 1.918 56.716 54.840 -0.070 0.000 0.758 150 L CB -0.516 41.514 42.059 -0.048 0.000 0.891 150 L HN 0.132 nan 8.230 nan 0.000 0.433 151 E N -0.814 119.309 120.200 -0.128 0.000 2.038 151 E HA -0.175 4.180 4.350 0.007 0.000 0.195 151 E C 2.077 178.641 176.600 -0.061 0.000 1.000 151 E CA 2.006 58.351 56.400 -0.092 0.000 0.803 151 E CB -0.399 29.180 29.700 -0.202 0.000 0.750 151 E HN 0.345 nan 8.360 nan 0.000 0.448 152 V N 0.915 120.777 119.914 -0.087 0.000 2.427 152 V HA -0.204 3.920 4.120 0.007 0.000 0.248 152 V C 2.062 178.135 176.094 -0.036 0.000 1.051 152 V CA 1.962 64.230 62.300 -0.053 0.000 1.048 152 V CB -0.722 31.065 31.823 -0.059 0.000 0.666 152 V HN 0.330 nan 8.190 nan 0.000 0.456 153 D N 0.523 120.898 120.400 -0.042 0.000 2.088 153 D HA -0.181 4.463 4.640 0.007 0.000 0.191 153 D C 2.010 178.299 176.300 -0.018 0.000 0.992 153 D CA 1.802 55.785 54.000 -0.028 0.000 0.831 153 D CB -0.228 40.554 40.800 -0.030 0.000 0.973 153 D HN 0.363 nan 8.370 nan 0.000 0.447 154 I N 0.244 120.804 120.570 -0.016 0.000 2.194 154 I HA -0.287 3.888 4.170 0.007 0.000 0.246 154 I C 2.083 178.198 176.117 -0.002 0.000 1.093 154 I CA 1.594 62.891 61.300 -0.006 0.000 1.355 154 I CB -0.451 37.549 38.000 0.000 0.000 1.046 154 I HN 0.175 nan 8.210 nan 0.000 0.413 155 D N 1.316 121.714 120.400 -0.003 0.000 2.092 155 D HA -0.195 4.449 4.640 0.007 0.000 0.193 155 D C 2.141 178.440 176.300 -0.001 0.000 0.994 155 D CA 1.603 55.603 54.000 0.001 0.000 0.828 155 D CB -0.061 40.740 40.800 0.002 0.000 0.963 155 D HN 0.300 nan 8.370 nan 0.000 0.450 156 I N -0.041 120.525 120.570 -0.006 0.000 2.202 156 I HA -0.223 3.951 4.170 0.007 0.000 0.242 156 I C 2.405 178.519 176.117 -0.004 0.000 1.091 156 I CA 1.010 62.307 61.300 -0.006 0.000 1.368 156 I CB -0.169 37.825 38.000 -0.009 0.000 1.058 156 I HN 0.041 nan 8.210 nan 0.000 0.410 157 K N 0.711 121.108 120.400 -0.005 0.000 2.026 157 K HA -0.134 4.190 4.320 0.007 0.000 0.208 157 K C 2.128 178.727 176.600 -0.001 0.000 1.048 157 K CA 1.383 57.668 56.287 -0.004 0.000 0.929 157 K CB -0.206 32.291 32.500 -0.004 0.000 0.713 157 K HN 0.284 nan 8.250 nan 0.000 0.439 158 I N 0.926 121.496 120.570 -0.000 0.000 2.208 158 I HA -0.317 3.857 4.170 0.007 0.000 0.245 158 I C 2.758 178.875 176.117 0.002 0.000 1.097 158 I CA 1.228 62.529 61.300 0.002 0.000 1.363 158 I CB -0.235 37.767 38.000 0.004 0.000 1.051 158 I HN 0.202 nan 8.210 nan 0.000 0.413 159 R N 0.902 121.402 120.500 0.001 0.000 2.096 159 R HA -0.186 4.158 4.340 0.007 0.000 0.235 159 R C 2.455 178.755 176.300 0.000 0.000 1.127 159 R CA 1.825 57.925 56.100 0.001 0.000 0.968 159 R CB -0.177 30.123 30.300 0.001 0.000 0.861 159 R HN 0.448 nan 8.270 nan 0.000 0.440 160 S N -0.926 114.773 115.700 -0.000 0.000 2.474 160 S HA -0.118 4.356 4.470 0.007 0.000 0.235 160 S C 1.898 176.498 174.600 -0.000 0.000 0.997 160 S CA 1.040 59.239 58.200 -0.001 0.000 0.949 160 S CB -0.445 62.754 63.200 -0.002 0.000 0.766 160 S HN 0.478 nan 8.310 nan 0.000 0.517 161 C N 1.189 120.489 119.300 0.000 0.000 2.481 161 C HA 0.279 4.744 4.460 0.007 0.000 0.275 161 C C 2.698 177.689 174.990 0.001 0.000 1.419 161 C CA 0.282 59.300 59.018 0.000 0.000 1.773 161 C CB -1.566 26.174 27.740 0.001 0.000 1.862 161 C HN 0.712 nan 8.230 nan 0.000 0.530 162 R N 1.410 121.910 120.500 0.001 0.000 2.105 162 R HA -0.120 4.224 4.340 0.007 0.000 0.239 162 R C 2.005 178.306 176.300 0.001 0.000 1.135 162 R CA 1.862 57.963 56.100 0.001 0.000 0.967 162 R CB -0.457 29.844 30.300 0.001 0.000 0.861 162 R HN 0.538 nan 8.270 nan 0.000 0.442 163 G N -1.944 106.856 108.800 0.000 0.000 3.088 163 G HA2 0.003 3.968 3.960 0.007 0.000 0.212 163 G HA3 0.003 3.968 3.960 0.007 0.000 0.212 163 G C 0.586 175.486 174.900 0.000 0.000 1.173 163 G CA 0.246 45.346 45.100 0.000 0.000 0.779 163 G HN 0.320 nan 8.290 nan 0.000 0.540 164 S N -1.345 114.355 115.700 0.000 0.000 2.882 164 S HA 0.135 4.610 4.470 0.007 0.000 0.258 164 S C 0.792 175.392 174.600 0.000 0.000 1.081 164 S CA -0.158 58.042 58.200 0.000 0.000 0.886 164 S CB 0.464 63.664 63.200 -0.000 0.000 0.855 164 S HN 0.338 nan 8.310 nan 0.000 0.467 165 C N 2.714 122.015 119.300 0.001 0.000 2.325 165 C HA 0.505 4.969 4.460 0.007 0.000 0.370 165 C C 2.379 177.369 174.990 0.001 0.000 1.217 165 C CA -0.272 58.747 59.018 0.001 0.000 2.254 165 C CB 1.042 28.782 27.740 0.001 0.000 2.282 165 C HN 0.634 nan 8.230 nan 0.000 0.564 166 S N 0.484 116.185 115.700 0.001 0.000 2.402 166 S HA -0.167 4.307 4.470 0.007 0.000 0.233 166 S C 0.493 175.094 174.600 0.001 0.000 1.030 166 S CA 1.253 59.454 58.200 0.001 0.000 1.003 166 S CB -0.370 62.831 63.200 0.001 0.000 0.813 166 S HN 0.925 nan 8.310 nan 0.000 0.477 167 R N -0.831 119.670 120.500 0.002 0.000 2.728 167 R HA 0.683 5.027 4.340 0.007 0.000 0.274 167 R C -1.984 174.317 176.300 0.002 0.000 1.032 167 R CA -0.634 55.467 56.100 0.002 0.000 0.866 167 R CB 0.671 30.972 30.300 0.002 0.000 1.263 167 R HN 0.127 nan 8.270 nan 0.000 0.475 168 A N 2.385 125.206 122.820 0.002 0.000 2.304 168 A HA 0.433 4.757 4.320 0.007 0.000 0.323 168 A C -0.425 177.161 177.584 0.004 0.000 1.195 168 A CA -0.910 51.129 52.037 0.003 0.000 0.826 168 A CB 1.267 20.269 19.000 0.003 0.000 1.184 168 A HN 0.661 nan 8.150 nan 0.000 0.496 169 L N 3.415 124.641 121.223 0.004 0.000 2.638 169 L HA 0.299 4.644 4.340 0.007 0.000 0.273 169 L C 0.720 177.593 176.870 0.006 0.000 1.147 169 L CA 0.392 55.235 54.840 0.005 0.000 0.941 169 L CB -0.441 41.622 42.059 0.006 0.000 1.251 169 L HN 0.843 nan 8.230 nan 0.000 0.479 170 A N 8.004 130.827 122.820 0.006 0.000 2.511 170 A HA 0.484 4.808 4.320 0.007 0.000 0.242 170 A C 0.512 178.101 177.584 0.008 0.000 1.069 170 A CA -0.039 52.002 52.037 0.006 0.000 0.763 170 A CB 0.265 19.269 19.000 0.005 0.000 1.001 170 A HN 0.956 nan 8.150 nan 0.000 0.498 171 R N 1.004 121.510 120.500 0.009 0.000 2.921 171 R HA 0.685 5.029 4.340 0.007 0.000 0.268 171 R C -1.751 174.557 176.300 0.014 0.000 1.008 171 R CA -0.519 55.588 56.100 0.012 0.000 0.876 171 R CB 1.062 31.370 30.300 0.015 0.000 1.395 171 R HN 0.813 nan 8.270 nan 0.000 0.443 172 E N 0.507 120.718 120.200 0.018 0.000 2.647 172 E HA 0.287 4.641 4.350 0.007 0.000 0.320 172 E C -0.870 175.749 176.600 0.031 0.000 0.951 172 E CA -1.109 55.303 56.400 0.021 0.000 0.809 172 E CB 1.786 31.496 29.700 0.017 0.000 1.295 172 E HN 0.567 nan 8.360 nan 0.000 0.407 173 V N 0.063 120.001 119.914 0.040 0.000 2.775 173 V HA 0.373 4.497 4.120 0.007 0.000 0.299 173 V C -0.027 176.113 176.094 0.076 0.000 1.062 173 V CA -0.253 62.086 62.300 0.066 0.000 1.063 173 V CB 1.305 33.167 31.823 0.066 0.000 0.994 173 V HN 0.834 nan 8.190 nan 0.000 0.483 174 D N 3.386 123.848 120.400 0.104 0.000 2.499 174 D HA 0.297 4.941 4.640 0.007 0.000 0.225 174 D C 0.866 177.267 176.300 0.168 0.000 1.124 174 D CA -0.397 53.654 54.000 0.085 0.000 0.938 174 D CB 0.594 41.408 40.800 0.024 0.000 1.014 174 D HN 0.459 nan 8.370 nan 0.000 0.517 175 L N 2.675 123.993 121.223 0.160 0.000 2.217 175 L HA -0.057 4.288 4.340 0.007 0.000 0.211 175 L C 2.118 179.089 176.870 0.168 0.000 1.107 175 L CA 0.959 55.924 54.840 0.209 0.000 0.783 175 L CB -0.767 41.353 42.059 0.102 0.000 0.919 175 L HN 0.397 nan 8.230 nan 0.000 0.442 176 K N 1.202 121.654 120.400 0.086 0.000 2.020 176 K HA -0.263 4.061 4.320 0.007 0.000 0.212 176 K C 1.759 178.374 176.600 0.024 0.000 1.050 176 K CA 2.082 58.397 56.287 0.047 0.000 0.929 176 K CB -0.435 32.078 32.500 0.021 0.000 0.714 176 K HN 0.133 nan 8.250 nan 0.000 0.443 177 D N -1.387 118.994 120.400 -0.031 0.000 2.182 177 D HA -0.175 4.469 4.640 0.007 0.000 0.201 177 D C 1.461 177.679 176.300 -0.137 0.000 0.986 177 D CA 1.179 55.107 54.000 -0.120 0.000 0.847 177 D CB -0.075 40.592 40.800 -0.222 0.000 0.942 177 D HN 0.361 nan 8.370 nan 0.000 0.467 178 Y N 0.650 120.951 120.300 0.001 0.000 2.263 178 Y HA 0.056 4.606 4.550 0.000 0.000 0.292 178 Y C 2.350 178.250 175.900 0.001 0.000 1.130 178 Y CA 0.991 59.092 58.100 0.000 0.000 1.179 178 Y CB -0.151 38.309 38.460 0.000 0.000 0.998 178 Y HN 0.059 nan 8.280 nan 0.000 0.532 179 E N -0.306 119.983 120.200 0.149 0.000 2.152 179 E HA -0.162 4.192 4.350 0.007 0.000 0.192 179 E C 1.344 177.973 176.600 0.049 0.000 0.983 179 E CA 1.088 57.538 56.400 0.084 0.000 0.818 179 E CB -0.007 29.732 29.700 0.064 0.000 0.758 179 E HN 0.410 nan 8.360 nan 0.000 0.467 180 D N 0.461 120.879 120.400 0.030 0.000 2.183 180 D HA -0.102 4.543 4.640 0.007 0.000 0.203 180 D C 1.768 178.072 176.300 0.007 0.000 0.969 180 D CA 0.860 54.866 54.000 0.010 0.000 0.842 180 D CB 0.031 40.827 40.800 -0.006 0.000 0.957 180 D HN 0.222 nan 8.370 nan 0.000 0.484 181 Q N 0.021 119.826 119.800 0.008 0.000 2.212 181 Q HA -0.021 4.323 4.340 0.007 0.000 0.199 181 Q C 2.044 178.060 176.000 0.026 0.000 0.950 181 Q CA 0.500 56.308 55.803 0.008 0.000 0.863 181 Q CB 0.051 28.787 28.738 -0.002 0.000 0.944 181 Q HN 0.401 nan 8.270 nan 0.000 0.465 182 Q N 0.936 120.762 119.800 0.043 0.000 2.084 182 Q HA -0.143 4.202 4.340 0.007 0.000 0.202 182 Q C 1.802 177.817 176.000 0.027 0.000 0.978 182 Q CA 1.200 57.028 55.803 0.041 0.000 0.844 182 Q CB 0.057 28.825 28.738 0.050 0.000 0.898 182 Q HN 0.249 nan 8.270 nan 0.000 0.426 183 K N 0.476 120.890 120.400 0.023 0.000 2.167 183 K HA -0.132 4.193 4.320 0.007 0.000 0.203 183 K C 1.975 178.582 176.600 0.012 0.000 1.052 183 K CA 0.746 57.042 56.287 0.016 0.000 0.956 183 K CB -0.024 32.484 32.500 0.014 0.000 0.735 183 K HN 0.168 nan 8.250 nan 0.000 0.451 184 Q N 0.863 120.670 119.800 0.011 0.000 2.437 184 Q HA -0.056 4.288 4.340 0.007 0.000 0.210 184 Q C 1.736 177.742 176.000 0.009 0.000 0.972 184 Q CA 0.621 56.428 55.803 0.007 0.000 0.903 184 Q CB 0.249 28.989 28.738 0.003 0.000 0.967 184 Q HN 0.352 nan 8.270 nan 0.000 0.486 185 L N -0.477 120.754 121.223 0.013 0.000 2.265 185 L HA -0.060 4.285 4.340 0.007 0.000 0.195 185 L C 2.040 178.918 176.870 0.012 0.000 1.083 185 L CA 0.388 55.237 54.840 0.014 0.000 0.798 185 L CB -0.145 41.925 42.059 0.018 0.000 0.989 185 L HN 0.152 nan 8.230 nan 0.000 0.472 186 E N 0.358 120.566 120.200 0.013 0.000 2.086 186 E HA -0.352 4.003 4.350 0.007 0.000 0.205 186 E C 1.933 178.538 176.600 0.009 0.000 1.027 186 E CA 1.800 58.207 56.400 0.011 0.000 0.830 186 E CB -0.521 29.186 29.700 0.011 0.000 0.751 186 E HN 0.579 nan 8.360 nan 0.000 0.456 187 Q N 0.106 119.911 119.800 0.008 0.000 2.061 187 Q HA -0.134 4.210 4.340 0.007 0.000 0.204 187 Q C 2.422 178.426 176.000 0.007 0.000 0.984 187 Q CA 1.748 57.555 55.803 0.007 0.000 0.846 187 Q CB -0.102 28.639 28.738 0.006 0.000 0.902 187 Q HN 0.149 nan 8.270 nan 0.000 0.421 188 V N 0.666 120.585 119.914 0.007 0.000 2.548 188 V HA -0.195 3.930 4.120 0.007 0.000 0.249 188 V C 2.066 178.165 176.094 0.008 0.000 1.055 188 V CA 1.174 63.479 62.300 0.007 0.000 1.065 188 V CB -0.432 31.395 31.823 0.007 0.000 0.681 188 V HN 0.341 nan 8.190 nan 0.000 0.462 189 I N 0.207 120.783 120.570 0.009 0.000 2.226 189 I HA -0.103 4.072 4.170 0.007 0.000 0.245 189 I C 1.594 177.717 176.117 0.009 0.000 1.100 189 I CA 1.123 62.429 61.300 0.010 0.000 1.374 189 I CB -0.298 37.708 38.000 0.011 0.000 1.057 189 I HN 0.338 nan 8.210 nan 0.000 0.413 190 A N 0.000 122.825 122.820 0.008 0.000 0.000 190 A HA 0.000 4.324 4.320 0.007 0.000 0.000 190 A CA 0.000 52.041 52.037 0.007 0.000 0.000 190 A CB 0.000 19.004 19.000 0.006 0.000 0.000 190 A HN 0.000 nan 8.150 nan 0.000 0.000