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 2gxb_1_A DATA FIRST_RESID 137 DATA SEQUENCE SHMEQRILKF LEELGEGKAT TAHDLSGKLG TPKKEINRVL YSLAKKGKLQ DATA SEQUENCE KEAGTPPLWK IA 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 137 S HA 0.000 nan 4.470 nan 0.000 0.327 137 S C 0.000 174.635 174.600 0.059 0.000 1.055 137 S CA 0.000 58.226 58.200 0.044 0.000 1.107 137 S CB 0.000 63.216 63.200 0.027 0.000 0.593 138 H N 3.336 122.402 119.070 -0.007 0.000 2.319 138 H HA -0.063 4.493 4.556 -0.000 0.000 0.297 138 H C 1.810 177.132 175.328 -0.011 0.000 1.097 138 H CA 3.089 59.132 56.048 -0.007 0.000 1.285 138 H CB -0.050 29.707 29.762 -0.009 0.000 1.368 138 H HN 0.565 nan 8.280 nan 0.000 0.495 139 M N 0.698 120.272 119.600 -0.044 0.000 2.132 139 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 139 M C 1.968 178.203 176.300 -0.108 0.000 1.065 139 M CA 1.686 56.922 55.300 -0.107 0.000 1.122 139 M CB -0.288 32.293 32.600 -0.031 0.000 1.365 139 M HN 0.420 nan 8.290 nan 0.000 0.411 140 E N -0.640 119.522 120.200 -0.063 0.000 2.070 140 E HA -0.288 4.061 4.350 -0.000 0.000 0.197 140 E C 2.090 178.657 176.600 -0.055 0.000 1.004 140 E CA 1.627 57.997 56.400 -0.051 0.000 0.805 140 E CB -0.189 29.498 29.700 -0.022 0.000 0.744 140 E HN 0.502 nan 8.360 nan 0.000 0.451 141 Q N 0.402 120.162 119.800 -0.068 0.000 2.084 141 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 141 Q C 2.010 177.962 176.000 -0.079 0.000 0.978 141 Q CA 1.357 57.121 55.803 -0.064 0.000 0.844 141 Q CB -0.042 28.659 28.738 -0.062 0.000 0.898 141 Q HN 0.163 nan 8.270 nan 0.000 0.426 142 R N -0.371 120.040 120.500 -0.148 0.000 2.083 142 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 142 R C 2.258 178.540 176.300 -0.029 0.000 1.137 142 R CA 1.482 57.512 56.100 -0.117 0.000 0.951 142 R CB -0.449 29.733 30.300 -0.196 0.000 0.851 142 R HN 0.300 nan 8.270 nan 0.000 0.434 143 I N 0.811 121.348 120.570 -0.054 0.000 2.202 143 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 143 I C 2.275 178.424 176.117 0.053 0.000 1.091 143 I CA 1.254 62.538 61.300 -0.027 0.000 1.368 143 I CB -0.268 37.677 38.000 -0.093 0.000 1.058 143 I HN 0.129 nan 8.210 nan 0.000 0.410 144 L N 0.650 121.886 121.223 0.022 0.000 2.046 144 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 144 L C 2.635 179.536 176.870 0.051 0.000 1.077 144 L CA 1.497 56.359 54.840 0.037 0.000 0.747 144 L CB -0.576 41.492 42.059 0.015 0.000 0.896 144 L HN 0.220 nan 8.230 nan 0.000 0.432 145 K N 0.002 120.428 120.400 0.044 0.000 2.057 145 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 145 K C 2.202 178.842 176.600 0.065 0.000 1.049 145 K CA 1.528 57.839 56.287 0.039 0.000 0.931 145 K CB -0.237 32.277 32.500 0.024 0.000 0.714 145 K HN 0.086 nan 8.250 nan 0.000 0.440 146 F N 1.592 121.524 119.950 -0.030 0.000 2.091 146 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 146 F C 1.766 177.561 175.800 -0.008 0.000 1.103 146 F CA 1.555 59.542 58.000 -0.021 0.000 1.228 146 F CB -0.180 38.803 39.000 -0.028 0.000 0.984 146 F HN -0.008 nan 8.300 nan 0.000 0.477 147 L N -0.004 121.327 121.223 0.180 0.000 2.046 147 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 147 L C 2.414 179.275 176.870 -0.016 0.000 1.077 147 L CA 1.746 56.638 54.840 0.087 0.000 0.747 147 L CB -0.670 41.467 42.059 0.130 0.000 0.896 147 L HN 0.196 nan 8.230 nan 0.000 0.432 148 E N -0.363 119.831 120.200 -0.010 0.000 2.110 148 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 148 E C 2.006 178.569 176.600 -0.063 0.000 0.988 148 E CA 0.968 57.352 56.400 -0.025 0.000 0.804 148 E CB 0.047 29.741 29.700 -0.010 0.000 0.745 148 E HN 0.369 nan 8.360 nan 0.000 0.458 149 E N 0.570 120.705 120.200 -0.109 0.000 2.209 149 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 149 E C 1.806 178.308 176.600 -0.163 0.000 0.993 149 E CA 0.687 56.999 56.400 -0.147 0.000 0.819 149 E CB 0.051 29.618 29.700 -0.220 0.000 0.745 149 E HN 0.218 nan 8.360 nan 0.000 0.477 150 L N -1.175 119.938 121.223 -0.183 0.000 2.240 150 L HA 0.139 4.479 4.340 -0.000 0.000 0.211 150 L C 1.100 177.923 176.870 -0.078 0.000 1.106 150 L CA 0.416 55.167 54.840 -0.147 0.000 0.793 150 L CB -0.351 41.627 42.059 -0.134 0.000 0.927 150 L HN 0.248 nan 8.230 nan 0.000 0.446 151 G N 0.071 108.835 108.800 -0.059 0.000 2.515 151 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 151 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 151 G C -0.790 174.098 174.900 -0.021 0.000 1.274 151 G CA -0.964 44.114 45.100 -0.035 0.000 0.874 151 G HN 0.094 nan 8.290 nan 0.000 0.631 152 E N -0.021 120.170 120.200 -0.014 0.000 2.442 152 E HA 0.359 4.709 4.350 -0.000 0.000 0.262 152 E C 1.460 178.059 176.600 -0.003 0.000 1.004 152 E CA 1.295 57.691 56.400 -0.006 0.000 0.928 152 E CB 0.548 30.244 29.700 -0.005 0.000 0.937 152 E HN 2.210 nan 8.360 nan 0.000 0.446 153 G N 2.369 111.171 108.800 0.003 0.000 2.184 153 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 153 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 153 G C 0.254 175.159 174.900 0.009 0.000 0.975 153 G CA 0.567 45.670 45.100 0.004 0.000 0.642 153 G HN 0.375 nan 8.290 nan 0.000 0.536 154 K N 0.857 121.264 120.400 0.011 0.000 2.237 154 K HA 0.754 5.074 4.320 -0.000 0.000 0.270 154 K C 0.505 177.132 176.600 0.045 0.000 1.015 154 K CA 0.759 57.057 56.287 0.019 0.000 0.949 154 K CB 1.226 33.728 32.500 0.004 0.000 0.976 154 K HN 0.773 nan 8.250 nan 0.000 0.472 155 A N 1.136 123.991 122.820 0.058 0.000 2.384 155 A HA 0.758 5.078 4.320 -0.000 0.000 0.312 155 A C -0.661 177.003 177.584 0.133 0.000 1.113 155 A CA -0.491 51.601 52.037 0.093 0.000 0.779 155 A CB 1.854 20.887 19.000 0.056 0.000 1.307 155 A HN 0.580 nan 8.150 nan 0.000 0.436 156 T N -0.552 114.120 114.554 0.197 0.000 2.841 156 T HA 0.724 5.074 4.350 -0.000 0.000 0.296 156 T C -0.302 174.561 174.700 0.271 0.000 1.166 156 T CA 0.300 62.535 62.100 0.224 0.000 1.007 156 T CB 1.506 70.552 68.868 0.296 0.000 1.253 156 T HN 1.402 nan 8.240 nan 0.000 0.511 157 T N 0.070 114.760 114.554 0.226 0.000 2.945 157 T HA 0.705 5.054 4.350 -0.000 0.000 0.286 157 T C 1.589 176.375 174.700 0.142 0.000 1.025 157 T CA -0.134 62.122 62.100 0.260 0.000 1.039 157 T CB 1.224 70.213 68.868 0.202 0.000 1.068 157 T HN 0.719 nan 8.240 nan 0.000 0.497 158 A N 0.381 123.272 122.820 0.117 0.000 1.940 158 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 158 A C 2.100 179.692 177.584 0.013 0.000 1.176 158 A CA 2.242 54.262 52.037 -0.029 0.000 0.631 158 A CB -1.599 17.394 19.000 -0.010 0.000 0.814 158 A HN 1.127 nan 8.150 nan 0.000 0.446 159 H N -0.290 118.781 119.070 0.003 0.000 2.289 159 H HA -0.208 4.348 4.556 0.000 0.000 0.296 159 H C 1.936 177.245 175.328 -0.031 0.000 1.091 159 H CA 2.389 58.435 56.048 -0.003 0.000 1.274 159 H CB -0.185 29.594 29.762 0.028 0.000 1.364 159 H HN 0.516 nan 8.280 nan 0.000 0.490 160 D N -0.502 119.972 120.400 0.124 0.000 2.097 160 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 160 D C 2.382 178.586 176.300 -0.159 0.000 0.989 160 D CA 1.198 55.218 54.000 0.033 0.000 0.827 160 D CB -0.249 40.617 40.800 0.111 0.000 0.966 160 D HN 0.430 nan 8.370 nan 0.000 0.456 161 L N -0.085 120.995 121.223 -0.239 0.000 2.042 161 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 161 L C 2.599 179.272 176.870 -0.329 0.000 1.076 161 L CA 1.341 55.912 54.840 -0.448 0.000 0.749 161 L CB -0.608 41.226 42.059 -0.375 0.000 0.893 161 L HN 0.090 nan 8.230 nan 0.000 0.432 162 S N -0.162 115.404 115.700 -0.223 0.000 2.359 162 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 162 S C 2.004 176.499 174.600 -0.175 0.000 1.035 162 S CA 1.607 59.696 58.200 -0.184 0.000 1.018 162 S CB -0.503 62.597 63.200 -0.166 0.000 0.876 162 S HN 0.534 nan 8.310 nan 0.000 0.448 163 G N 1.564 110.253 108.800 -0.184 0.000 2.414 163 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.215 163 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.215 163 G C 1.622 176.458 174.900 -0.106 0.000 1.188 163 G CA 0.582 45.600 45.100 -0.137 0.000 0.783 163 G HN 0.424 nan 8.290 nan 0.000 0.537 164 K N 0.132 120.450 120.400 -0.137 0.000 2.097 164 K HA 0.131 4.451 4.320 -0.000 0.000 0.205 164 K C 2.321 178.861 176.600 -0.100 0.000 1.050 164 K CA 0.534 56.768 56.287 -0.089 0.000 0.938 164 K CB -0.281 32.163 32.500 -0.094 0.000 0.718 164 K HN 0.332 nan 8.250 nan 0.000 0.442 165 L N -0.059 121.051 121.223 -0.187 0.000 2.592 165 L HA 0.138 4.477 4.340 -0.000 0.000 0.227 165 L C 0.687 177.505 176.870 -0.087 0.000 1.127 165 L CA 0.148 54.907 54.840 -0.135 0.000 0.884 165 L CB -0.129 41.812 42.059 -0.197 0.000 1.065 165 L HN 0.279 nan 8.230 nan 0.000 0.457 166 G N 1.301 110.049 108.800 -0.086 0.000 2.333 166 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.296 166 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.296 166 G C -0.006 174.859 174.900 -0.058 0.000 1.059 166 G CA 0.430 45.494 45.100 -0.060 0.000 1.050 166 G HN 0.272 nan 8.290 nan 0.000 0.508 167 T N 0.781 115.287 114.554 -0.080 0.000 2.921 167 T HA 0.559 4.909 4.350 -0.000 0.000 0.297 167 T C -2.669 171.983 174.700 -0.079 0.000 1.013 167 T CA -0.936 61.121 62.100 -0.071 0.000 0.990 167 T CB 2.928 71.746 68.868 -0.082 0.000 1.023 167 T HN 0.043 nan 8.240 nan 0.000 0.447 168 P HA 0.138 nan 4.420 nan 0.000 0.266 168 P C 0.720 177.980 177.300 -0.066 0.000 1.195 168 P CA -0.192 62.873 63.100 -0.059 0.000 0.768 168 P CB 0.743 32.418 31.700 -0.042 0.000 0.838 169 K N 3.313 123.674 120.400 -0.065 0.000 2.147 169 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 169 K C 1.785 178.360 176.600 -0.041 0.000 1.049 169 K CA 1.545 57.797 56.287 -0.059 0.000 0.936 169 K CB -0.075 32.403 32.500 -0.036 0.000 0.722 169 K HN 0.210 nan 8.250 nan 0.000 0.446 170 K N 0.946 121.327 120.400 -0.032 0.000 2.063 170 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 170 K C 1.989 178.568 176.600 -0.036 0.000 1.048 170 K CA 1.942 58.213 56.287 -0.027 0.000 0.928 170 K CB -0.009 32.477 32.500 -0.024 0.000 0.713 170 K HN 0.223 nan 8.250 nan 0.000 0.442 171 E N 0.139 120.314 120.200 -0.043 0.000 2.047 171 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 171 E C 1.935 178.494 176.600 -0.069 0.000 0.987 171 E CA 0.985 57.357 56.400 -0.047 0.000 0.799 171 E CB 0.067 29.741 29.700 -0.042 0.000 0.752 171 E HN 0.202 nan 8.360 nan 0.000 0.449 172 I N 2.112 122.626 120.570 -0.093 0.000 2.113 172 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 172 I C 2.120 178.136 176.117 -0.168 0.000 1.064 172 I CA 1.380 62.592 61.300 -0.147 0.000 1.320 172 I CB -1.390 36.509 38.000 -0.168 0.000 1.028 172 I HN 0.247 nan 8.210 nan 0.000 0.406 173 N N 0.442 119.082 118.700 -0.099 0.000 2.142 173 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 173 N C 1.958 177.504 175.510 0.060 0.000 1.023 173 N CA 0.794 53.835 53.050 -0.016 0.000 0.852 173 N CB -0.391 38.153 38.487 0.095 0.000 0.998 173 N HN 0.321 nan 8.380 nan 0.000 0.424 174 R N 0.862 121.363 120.500 0.002 0.000 2.103 174 R HA -0.106 4.234 4.340 -0.000 0.000 0.242 174 R C 1.761 178.068 176.300 0.012 0.000 1.142 174 R CA 1.281 57.386 56.100 0.009 0.000 0.960 174 R CB -0.193 30.098 30.300 -0.015 0.000 0.858 174 R HN 0.046 nan 8.270 nan 0.000 0.439 175 V N 1.001 120.887 119.914 -0.047 0.000 2.488 175 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 175 V C 2.367 178.387 176.094 -0.124 0.000 1.046 175 V CA 1.151 63.411 62.300 -0.068 0.000 1.053 175 V CB -0.265 31.508 31.823 -0.084 0.000 0.679 175 V HN 0.295 nan 8.190 nan 0.000 0.458 176 L N -1.296 119.760 121.223 -0.278 0.000 2.017 176 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 176 L C 2.531 179.175 176.870 -0.378 0.000 1.073 176 L CA 1.972 56.448 54.840 -0.606 0.000 0.745 176 L CB -0.652 40.524 42.059 -1.471 0.000 0.894 176 L HN 0.297 nan 8.230 nan 0.000 0.432 177 Y N -0.851 119.346 120.300 -0.170 0.000 2.293 177 Y HA -0.238 4.312 4.550 -0.000 0.000 0.291 177 Y C 3.047 178.999 175.900 0.086 0.000 1.137 177 Y CA 1.586 59.758 58.100 0.121 0.000 1.202 177 Y CB -0.455 38.081 38.460 0.127 0.000 0.990 177 Y HN 0.151 nan 8.280 nan 0.000 0.537 178 S N 0.030 115.822 115.700 0.154 0.000 2.345 178 S HA -0.169 4.301 4.470 -0.000 0.000 0.220 178 S C 2.070 176.713 174.600 0.073 0.000 1.031 178 S CA 1.197 59.454 58.200 0.095 0.000 0.996 178 S CB -0.587 62.644 63.200 0.052 0.000 0.882 178 S HN 0.435 nan 8.310 nan 0.000 0.445 179 L N 1.236 122.484 121.223 0.043 0.000 2.043 179 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 179 L C 2.978 179.893 176.870 0.074 0.000 1.075 179 L CA 1.362 56.227 54.840 0.041 0.000 0.752 179 L CB -0.725 41.341 42.059 0.012 0.000 0.891 179 L HN 0.469 nan 8.230 nan 0.000 0.432 180 A N -0.303 122.589 122.820 0.120 0.000 1.902 180 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 180 A C 2.386 180.028 177.584 0.097 0.000 1.181 180 A CA 1.927 54.046 52.037 0.137 0.000 0.623 180 A CB -0.437 18.689 19.000 0.211 0.000 0.818 180 A HN 0.311 nan 8.150 nan 0.000 0.443 181 K N -0.208 120.255 120.400 0.105 0.000 2.097 181 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 181 K C 1.672 178.307 176.600 0.058 0.000 1.049 181 K CA 1.427 57.764 56.287 0.083 0.000 0.933 181 K CB -0.101 32.454 32.500 0.091 0.000 0.717 181 K HN 0.422 nan 8.250 nan 0.000 0.442 182 K N -0.996 119.437 120.400 0.055 0.000 2.486 182 K HA 0.008 4.328 4.320 -0.000 0.000 0.194 182 K C 0.825 177.447 176.600 0.037 0.000 1.033 182 K CA 0.696 57.007 56.287 0.040 0.000 1.004 182 K CB 0.412 32.934 32.500 0.035 0.000 0.798 182 K HN 0.420 nan 8.250 nan 0.000 0.495 183 G N 1.974 110.800 108.800 0.043 0.000 2.143 183 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.249 183 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.249 183 G C 0.665 175.587 174.900 0.036 0.000 0.981 183 G CA 0.494 45.616 45.100 0.036 0.000 0.665 183 G HN 0.303 nan 8.290 nan 0.000 0.528 184 K N -0.984 119.441 120.400 0.042 0.000 2.262 184 K HA 0.365 4.685 4.320 -0.000 0.000 0.200 184 K C 1.047 177.679 176.600 0.053 0.000 1.049 184 K CA 0.532 56.843 56.287 0.039 0.000 0.979 184 K CB 0.280 32.799 32.500 0.033 0.000 0.773 184 K HN 0.413 nan 8.250 nan 0.000 0.474 185 L N 0.559 121.828 121.223 0.077 0.000 2.354 185 L HA 0.347 4.687 4.340 -0.000 0.000 0.264 185 L C -0.804 176.125 176.870 0.098 0.000 1.008 185 L CA -0.910 53.999 54.840 0.114 0.000 0.819 185 L CB 2.231 44.405 42.059 0.192 0.000 1.339 185 L HN -0.077 nan 8.230 nan 0.000 0.420 186 Q N 1.873 121.715 119.800 0.070 0.000 2.307 186 Q HA 0.302 4.642 4.340 -0.000 0.000 0.262 186 Q C -0.960 174.962 176.000 -0.130 0.000 0.961 186 Q CA -0.507 55.285 55.803 -0.019 0.000 0.882 186 Q CB 2.426 31.146 28.738 -0.031 0.000 1.264 186 Q HN 0.286 nan 8.270 nan 0.000 0.446 187 K N 2.417 122.626 120.400 -0.317 0.000 2.227 187 K HA 0.198 4.518 4.320 -0.000 0.000 0.280 187 K C -0.937 175.370 176.600 -0.489 0.000 1.041 187 K CA -0.388 55.440 56.287 -0.764 0.000 0.905 187 K CB 0.786 32.676 32.500 -1.017 0.000 1.068 187 K HN 0.367 nan 8.250 nan 0.000 0.470 188 E N 2.900 122.805 120.200 -0.491 0.000 2.028 188 E HA 0.235 4.585 4.350 -0.000 0.000 0.266 188 E C -0.796 175.620 176.600 -0.306 0.000 0.962 188 E CA -0.285 55.936 56.400 -0.299 0.000 0.784 188 E CB 1.347 30.926 29.700 -0.202 0.000 1.114 188 E HN 0.650 nan 8.360 nan 0.000 0.414 189 A N 2.743 125.414 122.820 -0.249 0.000 2.566 189 A HA 0.492 4.812 4.320 -0.000 0.000 0.245 189 A C 0.772 178.287 177.584 -0.115 0.000 1.056 189 A CA 1.019 52.950 52.037 -0.177 0.000 0.757 189 A CB 0.042 18.977 19.000 -0.108 0.000 0.979 189 A HN 0.609 nan 8.150 nan 0.000 0.508 190 G N -0.216 108.533 108.800 -0.086 0.000 2.570 190 G HA2 0.540 4.500 3.960 -0.000 0.000 0.310 190 G HA3 0.540 4.500 3.960 -0.000 0.000 0.310 190 G C -0.639 174.253 174.900 -0.014 0.000 1.266 190 G CA 0.399 45.470 45.100 -0.048 0.000 0.825 190 G HN 1.148 nan 8.290 nan 0.000 0.483 191 T N 1.981 116.532 114.554 -0.005 0.000 3.141 191 T HA 0.619 4.969 4.350 -0.000 0.000 0.377 191 T C -2.213 172.490 174.700 0.006 0.000 1.258 191 T CA -0.833 61.274 62.100 0.011 0.000 1.263 191 T CB 0.420 69.293 68.868 0.008 0.000 1.066 191 T HN 0.591 nan 8.240 nan 0.000 0.546 192 P HA 0.606 nan 4.420 nan 0.000 0.278 192 P C -3.036 174.290 177.300 0.045 0.000 1.258 192 P CA -1.836 61.301 63.100 0.061 0.000 0.811 192 P CB 0.197 31.952 31.700 0.091 0.000 1.063 193 P HA 0.228 nan 4.420 nan 0.000 0.272 193 P C -0.578 176.637 177.300 -0.141 0.000 1.223 193 P CA 0.037 63.067 63.100 -0.118 0.000 0.784 193 P CB 0.427 31.990 31.700 -0.228 0.000 0.923 194 L N 2.122 123.170 121.223 -0.293 0.000 2.325 194 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 194 L C -0.610 176.020 176.870 -0.400 0.000 1.023 194 L CA -0.446 54.298 54.840 -0.160 0.000 0.811 194 L CB 1.038 43.056 42.059 -0.067 0.000 1.249 194 L HN 0.383 nan 8.230 nan 0.000 0.431 195 W N 2.810 124.097 121.300 -0.022 0.000 2.739 195 W HA 0.602 5.262 4.660 0.000 0.000 0.331 195 W C -0.495 176.020 176.519 -0.007 0.000 1.049 195 W CA -0.636 56.687 57.345 -0.036 0.000 1.234 195 W CB 1.589 31.020 29.460 -0.050 0.000 1.404 195 W HN 0.302 nan 8.180 nan 0.000 0.477 196 K N 1.769 122.275 120.400 0.177 0.000 2.480 196 K HA 0.630 4.950 4.320 -0.000 0.000 0.258 196 K C -0.556 176.105 176.600 0.101 0.000 0.990 196 K CA -1.048 55.309 56.287 0.117 0.000 0.857 196 K CB 1.636 34.170 32.500 0.055 0.000 1.384 196 K HN 0.185 nan 8.250 nan 0.000 0.446 197 I N 1.938 122.552 120.570 0.074 0.000 2.752 197 I HA -0.021 4.149 4.170 -0.000 0.000 0.289 197 I C 1.046 177.187 176.117 0.040 0.000 1.197 197 I CA 0.341 61.674 61.300 0.055 0.000 1.432 197 I CB 0.176 38.198 38.000 0.038 0.000 1.359 197 I HN 0.892 nan 8.210 nan 0.000 0.571 198 A N 0.000 122.843 122.820 0.039 0.000 0.000 198 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 198 A CA 0.000 52.052 52.037 0.025 0.000 0.000 198 A CB 0.000 19.017 19.000 0.028 0.000 0.000 198 A HN 0.000 nan 8.150 nan 0.000 0.000