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 3irr_1_B 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 0.000 174.640 174.600 0.066 0.000 1.055 137 S CA 0.000 58.227 58.200 0.046 0.000 1.107 137 S CB 0.000 63.223 63.200 0.039 0.000 0.593 138 H N -0.000 119.065 119.070 -0.008 0.000 2.489 138 H HA -0.014 4.542 4.556 -0.001 0.000 0.293 138 H C 1.082 176.403 175.328 -0.013 0.000 1.066 138 H CA 1.706 57.749 56.048 -0.008 0.000 1.305 138 H CB 0.030 29.787 29.762 -0.009 0.000 1.386 138 H HN 0.381 nan 8.280 nan 0.000 0.551 139 M N 0.408 119.984 119.600 -0.041 0.000 2.191 139 M HA -0.053 4.426 4.480 -0.001 0.000 0.262 139 M C 2.049 178.291 176.300 -0.097 0.000 1.083 139 M CA 1.003 56.246 55.300 -0.096 0.000 1.154 139 M CB -0.687 31.886 32.600 -0.045 0.000 1.344 139 M HN 0.305 nan 8.290 nan 0.000 0.431 140 E N 0.055 120.222 120.200 -0.056 0.000 2.160 140 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 140 E C 1.981 178.552 176.600 -0.048 0.000 0.991 140 E CA 1.208 57.581 56.400 -0.047 0.000 0.810 140 E CB -0.211 29.476 29.700 -0.022 0.000 0.742 140 E HN 0.619 nan 8.360 nan 0.000 0.466 141 Q N 0.223 119.987 119.800 -0.059 0.000 2.123 141 Q HA -0.074 4.265 4.340 -0.001 0.000 0.199 141 Q C 2.123 178.076 176.000 -0.079 0.000 0.966 141 Q CA 0.776 56.545 55.803 -0.056 0.000 0.845 141 Q CB -0.060 28.648 28.738 -0.050 0.000 0.907 141 Q HN 0.080 nan 8.270 nan 0.000 0.439 142 R N 0.211 120.623 120.500 -0.146 0.000 2.276 142 R HA 0.048 4.388 4.340 -0.001 0.000 0.203 142 R C 1.718 177.982 176.300 -0.060 0.000 1.017 142 R CA 0.463 56.480 56.100 -0.140 0.000 1.010 142 R CB 0.232 30.375 30.300 -0.261 0.000 0.900 142 R HN 0.254 nan 8.270 nan 0.000 0.469 143 I N -0.380 120.154 120.570 -0.060 0.000 2.556 143 I HA -0.166 4.003 4.170 -0.001 0.000 0.251 143 I C 1.801 177.940 176.117 0.037 0.000 1.105 143 I CA 0.523 61.803 61.300 -0.034 0.000 1.436 143 I CB -0.089 37.858 38.000 -0.088 0.000 1.139 143 I HN 0.126 nan 8.210 nan 0.000 0.438 144 L N 0.742 121.973 121.223 0.012 0.000 2.043 144 L HA -0.272 4.068 4.340 -0.001 0.000 0.212 144 L C 2.894 179.791 176.870 0.045 0.000 1.075 144 L CA 1.473 56.330 54.840 0.028 0.000 0.752 144 L CB -0.747 41.319 42.059 0.010 0.000 0.891 144 L HN 0.110 nan 8.230 nan 0.000 0.432 145 K N -0.400 120.024 120.400 0.041 0.000 2.009 145 K HA -0.227 4.092 4.320 -0.001 0.000 0.210 145 K C 1.803 178.440 176.600 0.061 0.000 1.049 145 K CA 1.731 58.041 56.287 0.038 0.000 0.929 145 K CB -1.043 31.473 32.500 0.028 0.000 0.714 145 K HN 0.312 nan 8.250 nan 0.000 0.440 146 F N 1.218 121.146 119.950 -0.036 0.000 2.091 146 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 146 F C 1.957 177.747 175.800 -0.017 0.000 1.103 146 F CA 1.634 59.617 58.000 -0.029 0.000 1.228 146 F CB -0.224 38.752 39.000 -0.039 0.000 0.984 146 F HN -0.025 nan 8.300 nan 0.000 0.477 147 L N -0.353 120.991 121.223 0.201 0.000 2.201 147 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 147 L C 2.228 179.104 176.870 0.010 0.000 1.105 147 L CA 1.307 56.216 54.840 0.116 0.000 0.775 147 L CB -0.662 41.477 42.059 0.133 0.000 0.913 147 L HN 0.210 nan 8.230 nan 0.000 0.440 148 E N 0.110 120.308 120.200 -0.003 0.000 2.107 148 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 148 E C 1.966 178.527 176.600 -0.065 0.000 0.982 148 E CA 0.870 57.256 56.400 -0.023 0.000 0.809 148 E CB 0.058 29.751 29.700 -0.011 0.000 0.756 148 E HN 0.497 nan 8.360 nan 0.000 0.459 149 E N 0.392 120.522 120.200 -0.116 0.000 2.204 149 E HA -0.087 4.263 4.350 -0.001 0.000 0.194 149 E C 0.567 177.052 176.600 -0.191 0.000 0.989 149 E CA 0.166 56.469 56.400 -0.162 0.000 0.824 149 E CB 0.182 29.748 29.700 -0.223 0.000 0.756 149 E HN 0.124 nan 8.360 nan 0.000 0.477 150 L N 1.042 122.137 121.223 -0.214 0.000 2.476 150 L HA 0.079 4.419 4.340 -0.001 0.000 0.264 150 L C 1.291 178.116 176.870 -0.075 0.000 1.224 150 L CA 0.414 55.163 54.840 -0.153 0.000 0.821 150 L CB 0.105 42.102 42.059 -0.103 0.000 1.101 150 L HN 0.102 nan 8.230 nan 0.000 0.488 151 G N 1.099 109.869 108.800 -0.051 0.000 2.647 151 G HA2 0.006 3.965 3.960 -0.001 0.000 0.271 151 G HA3 0.006 3.965 3.960 -0.001 0.000 0.271 151 G C 0.886 175.777 174.900 -0.015 0.000 1.300 151 G CA 0.237 45.319 45.100 -0.030 0.000 0.997 151 G HN 0.867 nan 8.290 nan 0.000 0.533 152 E N -1.374 118.820 120.200 -0.010 0.000 2.060 152 E HA 0.062 4.411 4.350 -0.001 0.000 0.189 152 E C 1.969 178.570 176.600 0.002 0.000 0.974 152 E CA 0.694 57.092 56.400 -0.003 0.000 0.808 152 E CB -0.222 29.475 29.700 -0.005 0.000 0.768 152 E HN 0.462 nan 8.360 nan 0.000 0.453 153 G N 1.063 109.863 108.800 -0.000 0.000 3.314 153 G HA2 0.074 4.034 3.960 -0.001 0.000 0.238 153 G HA3 0.074 4.034 3.960 -0.001 0.000 0.238 153 G C -0.025 174.879 174.900 0.006 0.000 1.184 153 G CA -0.470 44.631 45.100 0.001 0.000 0.806 153 G HN -0.039 nan 8.290 nan 0.000 0.536 154 K N 0.350 120.756 120.400 0.010 0.000 2.110 154 K HA 0.701 5.020 4.320 -0.001 0.000 0.263 154 K C -0.550 176.075 176.600 0.042 0.000 0.975 154 K CA -0.350 55.949 56.287 0.020 0.000 0.895 154 K CB 2.031 34.537 32.500 0.011 0.000 1.060 154 K HN 0.107 nan 8.250 nan 0.000 0.448 155 A N 1.335 124.189 122.820 0.057 0.000 2.520 155 A HA 0.537 4.856 4.320 -0.001 0.000 0.298 155 A C -0.833 176.820 177.584 0.116 0.000 1.051 155 A CA -0.556 51.534 52.037 0.088 0.000 0.690 155 A CB 2.049 21.082 19.000 0.055 0.000 1.281 155 A HN 0.591 nan 8.150 nan 0.000 0.402 156 T N -0.057 114.599 114.554 0.171 0.000 2.883 156 T HA 0.824 5.173 4.350 -0.001 0.000 0.284 156 T C 0.230 175.061 174.700 0.219 0.000 1.041 156 T CA 0.401 62.608 62.100 0.179 0.000 1.007 156 T CB 1.449 70.444 68.868 0.211 0.000 1.220 156 T HN 1.473 nan 8.240 nan 0.000 0.552 157 T N -0.517 114.146 114.554 0.182 0.000 2.952 157 T HA 0.688 5.037 4.350 -0.001 0.000 0.286 157 T C 1.437 176.211 174.700 0.124 0.000 1.024 157 T CA -0.196 62.037 62.100 0.222 0.000 1.029 157 T CB 1.130 70.114 68.868 0.194 0.000 1.094 157 T HN 0.665 nan 8.240 nan 0.000 0.515 158 A N 0.095 122.987 122.820 0.120 0.000 2.015 158 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 158 A C 2.090 179.688 177.584 0.023 0.000 1.163 158 A CA 1.929 53.955 52.037 -0.019 0.000 0.646 158 A CB -1.364 17.626 19.000 -0.016 0.000 0.806 158 A HN 1.084 nan 8.150 nan 0.000 0.448 159 H N -0.246 118.825 119.070 0.003 0.000 2.363 159 H HA -0.083 4.472 4.556 -0.001 0.000 0.301 159 H C 1.776 177.087 175.328 -0.028 0.000 1.074 159 H CA 1.781 57.825 56.048 -0.006 0.000 1.354 159 H CB -0.146 29.627 29.762 0.020 0.000 1.397 159 H HN 0.415 nan 8.280 nan 0.000 0.516 160 D N -0.476 119.879 120.400 -0.075 0.000 2.144 160 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 160 D C 1.948 178.115 176.300 -0.221 0.000 0.984 160 D CA 0.623 54.541 54.000 -0.138 0.000 0.834 160 D CB -0.127 40.672 40.800 -0.002 0.000 0.955 160 D HN 0.294 nan 8.370 nan 0.000 0.465 161 L N 0.136 121.218 121.223 -0.235 0.000 2.093 161 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 161 L C 2.522 179.217 176.870 -0.292 0.000 1.085 161 L CA 1.102 55.722 54.840 -0.367 0.000 0.755 161 L CB -1.227 40.631 42.059 -0.335 0.000 0.904 161 L HN 0.015 nan 8.230 nan 0.000 0.435 162 S N -0.542 115.028 115.700 -0.217 0.000 2.356 162 S HA -0.092 4.377 4.470 -0.001 0.000 0.223 162 S C 1.667 176.155 174.600 -0.187 0.000 1.032 162 S CA 1.144 59.241 58.200 -0.172 0.000 1.005 162 S CB -0.451 62.682 63.200 -0.111 0.000 0.867 162 S HN 0.466 nan 8.310 nan 0.000 0.449 163 G N 0.106 108.754 108.800 -0.253 0.000 3.474 163 G HA2 0.311 4.271 3.960 -0.001 0.000 0.269 163 G HA3 0.311 4.271 3.960 -0.001 0.000 0.269 163 G C 0.699 175.498 174.900 -0.168 0.000 1.339 163 G CA -0.053 44.919 45.100 -0.212 0.000 1.258 163 G HN 0.475 nan 8.290 nan 0.000 0.560 164 K N -0.714 119.575 120.400 -0.185 0.000 2.658 164 K HA 0.309 4.628 4.320 -0.001 0.000 0.202 164 K C 1.365 177.871 176.600 -0.156 0.000 1.563 164 K CA 0.095 56.280 56.287 -0.171 0.000 1.129 164 K CB 0.108 32.431 32.500 -0.294 0.000 1.507 164 K HN 0.170 nan 8.250 nan 0.000 0.581 165 L N 0.471 121.585 121.223 -0.183 0.000 2.808 165 L HA 0.405 4.745 4.340 -0.001 0.000 0.246 165 L C 0.266 177.084 176.870 -0.088 0.000 1.153 165 L CA 0.050 54.809 54.840 -0.136 0.000 0.956 165 L CB 1.001 42.952 42.059 -0.180 0.000 1.270 165 L HN 0.383 nan 8.230 nan 0.000 0.528 166 G N 1.682 110.432 108.800 -0.083 0.000 2.372 166 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.290 166 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.290 166 G C -0.064 174.806 174.900 -0.050 0.000 0.965 166 G CA 0.632 45.699 45.100 -0.056 0.000 1.263 166 G HN 0.280 nan 8.290 nan 0.000 0.498 167 T N 1.352 115.867 114.554 -0.065 0.000 2.952 167 T HA 0.530 4.879 4.350 -0.001 0.000 0.305 167 T C -2.703 171.967 174.700 -0.050 0.000 1.064 167 T CA -0.925 61.141 62.100 -0.055 0.000 1.008 167 T CB 2.765 71.590 68.868 -0.072 0.000 1.078 167 T HN 0.065 nan 8.240 nan 0.000 0.459 168 P HA 0.092 nan 4.420 nan 0.000 0.261 168 P C 0.675 177.958 177.300 -0.028 0.000 1.183 168 P CA 0.025 63.111 63.100 -0.023 0.000 0.761 168 P CB 0.598 32.288 31.700 -0.017 0.000 0.785 169 K N 2.644 123.036 120.400 -0.013 0.000 2.280 169 K HA -0.170 4.149 4.320 -0.001 0.000 0.202 169 K C 1.649 178.244 176.600 -0.008 0.000 1.047 169 K CA 1.223 57.506 56.287 -0.007 0.000 0.942 169 K CB 0.132 32.654 32.500 0.038 0.000 0.739 169 K HN 0.082 nan 8.250 nan 0.000 0.457 170 K N 0.137 120.533 120.400 -0.007 0.000 2.097 170 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 170 K C 1.907 178.494 176.600 -0.021 0.000 1.049 170 K CA 1.706 57.987 56.287 -0.010 0.000 0.933 170 K CB -0.384 32.109 32.500 -0.010 0.000 0.717 170 K HN 0.430 nan 8.250 nan 0.000 0.442 171 E N 0.889 121.072 120.200 -0.029 0.000 2.046 171 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 171 E C 1.893 178.457 176.600 -0.059 0.000 0.982 171 E CA 1.219 57.597 56.400 -0.037 0.000 0.800 171 E CB -0.267 29.412 29.700 -0.034 0.000 0.756 171 E HN 0.222 nan 8.360 nan 0.000 0.449 172 I N 1.560 122.082 120.570 -0.080 0.000 2.118 172 I HA -0.281 3.888 4.170 -0.001 0.000 0.241 172 I C 1.949 177.970 176.117 -0.159 0.000 1.070 172 I CA 1.389 62.608 61.300 -0.134 0.000 1.327 172 I CB -1.459 36.452 38.000 -0.149 0.000 1.034 172 I HN 0.252 nan 8.210 nan 0.000 0.405 173 N N 0.610 119.260 118.700 -0.084 0.000 2.223 173 N HA -0.186 4.553 4.740 -0.001 0.000 0.185 173 N C 1.968 177.532 175.510 0.090 0.000 1.016 173 N CA 0.840 53.896 53.050 0.011 0.000 0.863 173 N CB -0.343 38.213 38.487 0.114 0.000 0.983 173 N HN 0.386 nan 8.380 nan 0.000 0.429 174 R N 0.825 121.332 120.500 0.011 0.000 2.073 174 R HA -0.062 4.277 4.340 -0.001 0.000 0.234 174 R C 1.831 178.139 176.300 0.012 0.000 1.134 174 R CA 1.152 57.261 56.100 0.015 0.000 0.952 174 R CB -0.083 30.210 30.300 -0.011 0.000 0.850 174 R HN -0.020 nan 8.270 nan 0.000 0.433 175 V N 1.444 121.330 119.914 -0.048 0.000 2.323 175 V HA -0.224 3.895 4.120 -0.001 0.000 0.244 175 V C 2.470 178.491 176.094 -0.121 0.000 1.041 175 V CA 1.535 63.792 62.300 -0.071 0.000 1.025 175 V CB -0.469 31.296 31.823 -0.095 0.000 0.656 175 V HN 0.312 nan 8.190 nan 0.000 0.451 176 L N -1.171 119.884 121.223 -0.280 0.000 1.971 176 L HA -0.262 4.077 4.340 -0.001 0.000 0.215 176 L C 2.579 179.233 176.870 -0.360 0.000 1.072 176 L CA 2.180 56.662 54.840 -0.597 0.000 0.758 176 L CB -0.786 40.423 42.059 -1.417 0.000 0.889 176 L HN 0.295 nan 8.230 nan 0.000 0.433 177 Y N -0.903 119.286 120.300 -0.185 0.000 2.333 177 Y HA -0.239 4.311 4.550 -0.001 0.000 0.290 177 Y C 3.019 178.958 175.900 0.065 0.000 1.144 177 Y CA 1.559 59.714 58.100 0.092 0.000 1.228 177 Y CB -0.376 38.147 38.460 0.106 0.000 0.985 177 Y HN 0.161 nan 8.280 nan 0.000 0.542 178 S N -0.174 115.610 115.700 0.141 0.000 2.368 178 S HA -0.125 4.344 4.470 -0.001 0.000 0.224 178 S C 1.911 176.550 174.600 0.065 0.000 1.029 178 S CA 1.033 59.285 58.200 0.086 0.000 0.988 178 S CB -0.391 62.835 63.200 0.043 0.000 0.838 178 S HN 0.452 nan 8.310 nan 0.000 0.462 179 L N 0.969 122.215 121.223 0.039 0.000 2.156 179 L HA 0.087 4.426 4.340 -0.001 0.000 0.208 179 L C 2.862 179.778 176.870 0.078 0.000 1.095 179 L CA 0.904 55.767 54.840 0.040 0.000 0.770 179 L CB -0.577 41.488 42.059 0.010 0.000 0.914 179 L HN 0.390 nan 8.230 nan 0.000 0.439 180 A N -0.083 122.812 122.820 0.125 0.000 2.019 180 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 180 A C 2.311 179.959 177.584 0.105 0.000 1.164 180 A CA 1.235 53.362 52.037 0.151 0.000 0.644 180 A CB -0.208 18.932 19.000 0.234 0.000 0.805 180 A HN 0.219 nan 8.150 nan 0.000 0.449 181 K N 0.279 120.742 120.400 0.105 0.000 2.025 181 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 181 K C 1.252 177.887 176.600 0.057 0.000 1.049 181 K CA 1.413 57.748 56.287 0.081 0.000 0.933 181 K CB -0.257 32.291 32.500 0.080 0.000 0.714 181 K HN 0.489 nan 8.250 nan 0.000 0.438 182 K N 0.102 120.533 120.400 0.052 0.000 2.522 182 K HA 0.057 4.376 4.320 -0.001 0.000 0.194 182 K C 0.831 177.453 176.600 0.037 0.000 1.026 182 K CA 0.426 56.736 56.287 0.039 0.000 1.119 182 K CB 0.128 32.648 32.500 0.033 0.000 0.856 182 K HN 0.349 nan 8.250 nan 0.000 0.513 183 G N 2.091 110.917 108.800 0.043 0.000 2.175 183 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.265 183 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.265 183 G C 0.748 175.671 174.900 0.038 0.000 0.979 183 G CA 0.818 45.940 45.100 0.037 0.000 0.663 183 G HN 0.395 nan 8.290 nan 0.000 0.533 184 K N -0.939 119.487 120.400 0.042 0.000 2.366 184 K HA 0.343 4.662 4.320 -0.001 0.000 0.198 184 K C 1.043 177.675 176.600 0.054 0.000 1.044 184 K CA 0.560 56.871 56.287 0.040 0.000 0.973 184 K CB 0.207 32.727 32.500 0.033 0.000 0.767 184 K HN 0.453 nan 8.250 nan 0.000 0.475 185 L N 0.063 121.332 121.223 0.076 0.000 2.359 185 L HA 0.343 4.682 4.340 -0.001 0.000 0.256 185 L C -1.039 175.891 176.870 0.101 0.000 1.026 185 L CA -1.038 53.870 54.840 0.113 0.000 0.828 185 L CB 2.410 44.577 42.059 0.180 0.000 1.406 185 L HN -0.098 nan 8.230 nan 0.000 0.413 186 Q N 1.378 121.229 119.800 0.085 0.000 2.356 186 Q HA 0.409 4.748 4.340 -0.001 0.000 0.270 186 Q C -1.304 174.617 176.000 -0.131 0.000 1.058 186 Q CA -0.780 55.016 55.803 -0.012 0.000 0.802 186 Q CB 3.431 32.155 28.738 -0.023 0.000 1.303 186 Q HN 0.305 nan 8.270 nan 0.000 0.444 187 K N 2.491 122.697 120.400 -0.323 0.000 2.235 187 K HA 0.293 4.613 4.320 -0.001 0.000 0.266 187 K C -0.970 175.350 176.600 -0.465 0.000 0.980 187 K CA -0.288 55.566 56.287 -0.721 0.000 0.849 187 K CB 1.089 32.928 32.500 -1.102 0.000 1.098 187 K HN 0.554 nan 8.250 nan 0.000 0.445 188 E N 2.570 122.503 120.200 -0.445 0.000 2.156 188 E HA 0.266 4.615 4.350 -0.001 0.000 0.279 188 E C -0.402 176.046 176.600 -0.253 0.000 0.965 188 E CA -0.755 55.486 56.400 -0.264 0.000 0.789 188 E CB 1.663 31.259 29.700 -0.175 0.000 1.098 188 E HN 0.736 nan 8.360 nan 0.000 0.397 189 A N 2.819 125.534 122.820 -0.175 0.000 2.536 189 A HA 0.511 4.830 4.320 -0.001 0.000 0.234 189 A C 0.720 178.248 177.584 -0.094 0.000 1.076 189 A CA 0.869 52.830 52.037 -0.126 0.000 0.769 189 A CB 0.063 19.014 19.000 -0.082 0.000 1.020 189 A HN 0.789 nan 8.150 nan 0.000 0.508 190 G N -1.152 107.611 108.800 -0.062 0.000 2.354 190 G HA2 0.510 4.469 3.960 -0.001 0.000 0.582 190 G HA3 0.510 4.469 3.960 -0.001 0.000 0.582 190 G C -0.454 174.438 174.900 -0.013 0.000 1.316 190 G CA 0.073 45.152 45.100 -0.035 0.000 0.995 190 G HN 2.237 nan 8.290 nan 0.000 0.573 191 T N 0.210 114.764 114.554 0.001 0.000 2.864 191 T HA 0.725 5.075 4.350 -0.001 0.000 0.299 191 T C -2.162 172.550 174.700 0.021 0.000 1.011 191 T CA -0.943 61.168 62.100 0.018 0.000 0.975 191 T CB 1.482 70.358 68.868 0.014 0.000 0.962 191 T HN 0.604 nan 8.240 nan 0.000 0.448 192 P HA 0.507 nan 4.420 nan 0.000 0.276 192 P C -2.797 174.539 177.300 0.060 0.000 1.244 192 P CA -1.753 61.390 63.100 0.072 0.000 0.801 192 P CB -0.293 31.471 31.700 0.108 0.000 1.006 193 P HA 0.114 nan 4.420 nan 0.000 0.268 193 P C -0.638 176.595 177.300 -0.113 0.000 1.204 193 P CA 0.312 63.359 63.100 -0.088 0.000 0.768 193 P CB 0.354 31.979 31.700 -0.125 0.000 0.842 194 L N 3.185 124.260 121.223 -0.248 0.000 2.343 194 L HA 0.514 4.853 4.340 -0.001 0.000 0.275 194 L C -0.378 176.280 176.870 -0.353 0.000 1.056 194 L CA -0.402 54.363 54.840 -0.124 0.000 0.804 194 L CB 0.811 42.837 42.059 -0.056 0.000 1.203 194 L HN 0.384 nan 8.230 nan 0.000 0.440 195 W N 2.268 123.555 121.300 -0.022 0.000 2.785 195 W HA 0.633 5.293 4.660 -0.001 0.000 0.333 195 W C -0.385 176.129 176.519 -0.008 0.000 1.062 195 W CA -0.610 56.714 57.345 -0.035 0.000 1.233 195 W CB 1.607 31.035 29.460 -0.053 0.000 1.413 195 W HN 0.334 nan 8.180 nan 0.000 0.489 196 K N 0.894 121.407 120.400 0.189 0.000 2.466 196 K HA 0.767 5.086 4.320 -0.001 0.000 0.277 196 K C -1.022 175.642 176.600 0.105 0.000 1.039 196 K CA -0.914 55.446 56.287 0.121 0.000 0.904 196 K CB 1.557 34.092 32.500 0.059 0.000 1.506 196 K HN 0.468 nan 8.250 nan 0.000 0.441 197 I N 1.043 121.655 120.570 0.071 0.000 2.677 197 I HA 0.414 4.583 4.170 -0.001 0.000 0.305 197 I C 0.361 176.500 176.117 0.037 0.000 0.988 197 I CA -0.966 60.367 61.300 0.055 0.000 1.260 197 I CB 1.650 39.674 38.000 0.041 0.000 1.410 197 I HN 0.835 nan 8.210 nan 0.000 0.523 198 A N 0.000 122.840 122.820 0.033 0.000 0.000 198 A HA 0.000 4.319 4.320 -0.001 0.000 0.000 198 A CA 0.000 52.050 52.037 0.021 0.000 0.000 198 A CB 0.000 19.013 19.000 0.022 0.000 0.000 198 A HN 0.000 nan 8.150 nan 0.000 0.000