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 2wss_1_T DATA FIRST_RESID 122 DATA SEQUENCE HYLFDVQRNN IAXALEVTYR ERLHRVYREV KNRLDYHISV QNXXRQKEQE DATA SEQUENCE HXINWVEKRV VQSISAQQEK ETIAKCIADL KLLSKK 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 122 H HA 0.000 nan 4.556 nan 0.000 0.296 122 H C 0.000 175.438 175.328 0.184 0.000 0.993 122 H CA 0.000 56.066 56.048 0.030 0.000 1.023 122 H CB 0.000 29.666 29.762 -0.161 0.000 1.292 123 Y N 0.701 121.085 120.300 0.140 0.000 2.220 123 Y HA -0.031 4.520 4.550 0.000 0.000 0.291 123 Y C 2.313 178.215 175.900 0.003 0.000 1.129 123 Y CA 1.176 59.259 58.100 -0.029 0.000 1.161 123 Y CB 0.293 38.777 38.460 0.039 0.000 0.997 123 Y HN 0.207 nan 8.280 nan 0.000 0.522 124 L N -0.953 120.412 121.223 0.235 0.000 2.633 124 L HA -0.099 4.241 4.340 0.000 0.000 0.235 124 L C 0.405 177.109 176.870 -0.276 0.000 1.163 124 L CA 1.519 56.321 54.840 -0.063 0.000 0.859 124 L CB -0.459 41.488 42.059 -0.186 0.000 0.973 124 L HN 0.104 nan 8.230 nan 0.000 0.451 125 F N -2.290 117.655 119.950 -0.009 0.000 2.682 125 F HA 0.224 4.752 4.527 0.000 0.000 0.308 125 F C 1.592 177.357 175.800 -0.058 0.000 1.093 125 F CA -0.228 57.762 58.000 -0.017 0.000 1.244 125 F CB 0.165 39.177 39.000 0.021 0.000 1.052 125 F HN 0.006 nan 8.300 nan 0.000 0.573 126 D N -0.909 119.510 120.400 0.031 0.000 2.473 126 D HA 0.107 4.747 4.640 0.000 0.000 0.230 126 D C 2.313 178.611 176.300 -0.004 0.000 1.097 126 D CA 0.597 54.583 54.000 -0.024 0.000 0.861 126 D CB 0.468 41.174 40.800 -0.157 0.000 1.114 126 D HN -0.023 nan 8.370 nan 0.000 0.500 127 V N 1.405 121.317 119.914 -0.003 0.000 2.568 127 V HA -0.222 3.898 4.120 0.000 0.000 0.253 127 V C 2.117 178.205 176.094 -0.010 0.000 1.072 127 V CA 1.631 63.926 62.300 -0.008 0.000 1.084 127 V CB -0.356 31.454 31.823 -0.021 0.000 0.676 127 V HN 0.237 nan 8.190 nan 0.000 0.469 128 Q N -0.872 118.921 119.800 -0.011 0.000 2.398 128 Q HA 0.043 4.384 4.340 0.000 0.000 0.204 128 Q C 2.180 178.187 176.000 0.013 0.000 0.932 128 Q CA 0.444 56.244 55.803 -0.005 0.000 0.916 128 Q CB 0.043 28.772 28.738 -0.015 0.000 1.024 128 Q HN 0.558 nan 8.270 nan 0.000 0.504 129 R N 0.093 120.605 120.500 0.020 0.000 2.280 129 R HA 0.092 4.432 4.340 0.000 0.000 0.195 129 R C 0.439 176.749 176.300 0.018 0.000 0.935 129 R CA 0.262 56.377 56.100 0.026 0.000 1.033 129 R CB 0.388 30.710 30.300 0.038 0.000 0.964 129 R HN 0.096 nan 8.270 nan 0.000 0.489 130 N N -0.040 118.668 118.700 0.012 0.000 2.234 130 N HA 0.069 4.809 4.740 0.000 0.000 0.227 130 N C 0.173 175.687 175.510 0.007 0.000 1.151 130 N CA 0.110 53.166 53.050 0.010 0.000 0.865 130 N CB 0.566 39.060 38.487 0.011 0.000 1.066 130 N HN 0.074 nan 8.380 nan 0.000 0.515 131 N N 0.077 118.781 118.700 0.007 0.000 2.499 131 N HA 0.195 4.935 4.740 0.000 0.000 0.182 131 N C 1.360 176.876 175.510 0.010 0.000 1.034 131 N CA 0.221 53.274 53.050 0.005 0.000 0.882 131 N CB 0.459 38.946 38.487 -0.000 0.000 1.125 131 N HN 0.071 nan 8.380 nan 0.000 0.436 132 I N 1.215 121.792 120.570 0.012 0.000 2.439 132 I HA 0.037 4.207 4.170 0.000 0.000 0.251 132 I C 1.246 177.371 176.117 0.014 0.000 1.139 132 I CA 0.284 61.593 61.300 0.015 0.000 1.438 132 I CB -1.238 36.772 38.000 0.016 0.000 1.085 132 I HN -0.050 nan 8.210 nan 0.000 0.427 136 L N -0.497 120.752 121.223 0.043 0.000 2.717 136 L HA 0.239 4.579 4.340 0.000 0.000 0.239 136 L C 1.836 178.757 176.870 0.084 0.000 1.086 136 L CA 0.164 55.042 54.840 0.064 0.000 0.897 136 L CB 0.031 42.117 42.059 0.046 0.000 1.214 136 L HN 0.189 nan 8.230 nan 0.000 0.508 137 E N 0.606 120.840 120.200 0.057 0.000 2.268 137 E HA -0.086 4.264 4.350 0.000 0.000 0.195 137 E C 2.034 178.687 176.600 0.088 0.000 0.995 137 E CA 1.011 57.448 56.400 0.062 0.000 0.836 137 E CB 0.316 30.037 29.700 0.035 0.000 0.763 137 E HN 0.306 nan 8.360 nan 0.000 0.491 138 V N 0.387 120.347 119.914 0.076 0.000 3.307 138 V HA -0.044 4.076 4.120 0.000 0.000 0.253 138 V C 1.937 178.078 176.094 0.078 0.000 1.149 138 V CA 1.210 63.551 62.300 0.070 0.000 1.112 138 V CB 0.216 32.067 31.823 0.046 0.000 0.777 138 V HN 0.177 nan 8.190 nan 0.000 0.464 139 T N -1.392 113.215 114.554 0.088 0.000 3.044 139 T HA -0.014 4.337 4.350 0.000 0.000 0.255 139 T C 1.589 176.339 174.700 0.082 0.000 1.073 139 T CA 0.658 62.802 62.100 0.074 0.000 1.125 139 T CB -0.146 68.761 68.868 0.065 0.000 0.908 139 T HN 0.469 nan 8.240 nan 0.000 0.480 140 Y N 1.463 121.775 120.300 0.020 0.000 2.544 140 Y HA 0.196 4.746 4.550 0.000 0.000 0.286 140 Y C 2.306 178.212 175.900 0.011 0.000 1.141 140 Y CA 0.362 58.469 58.100 0.011 0.000 1.299 140 Y CB 0.126 38.590 38.460 0.006 0.000 1.030 140 Y HN -0.026 nan 8.280 nan 0.000 0.543 141 R N -0.443 120.154 120.500 0.162 0.000 2.140 141 R HA -0.044 4.296 4.340 0.000 0.000 0.213 141 R C 1.852 178.234 176.300 0.136 0.000 1.059 141 R CA 0.931 57.114 56.100 0.138 0.000 1.000 141 R CB 0.014 30.415 30.300 0.167 0.000 0.910 141 R HN 0.398 nan 8.270 nan 0.000 0.455 142 E N 0.644 120.900 120.200 0.094 0.000 2.106 142 E HA -0.119 4.232 4.350 0.000 0.000 0.192 142 E C 1.810 178.428 176.600 0.029 0.000 0.984 142 E CA 0.838 57.292 56.400 0.091 0.000 0.806 142 E CB 0.170 29.901 29.700 0.052 0.000 0.750 142 E HN 0.210 nan 8.360 nan 0.000 0.458 143 R N 0.139 120.596 120.500 -0.072 0.000 2.280 143 R HA -0.009 4.331 4.340 0.000 0.000 0.207 143 R C 1.991 178.196 176.300 -0.158 0.000 1.043 143 R CA 0.443 56.462 56.100 -0.134 0.000 1.006 143 R CB 0.038 30.191 30.300 -0.245 0.000 0.885 143 R HN 0.192 nan 8.270 nan 0.000 0.467 144 L N -1.107 120.002 121.223 -0.189 0.000 2.509 144 L HA 0.021 4.361 4.340 0.000 0.000 0.222 144 L C 0.884 177.549 176.870 -0.342 0.000 1.123 144 L CA 0.784 55.463 54.840 -0.269 0.000 0.856 144 L CB 0.053 41.922 42.059 -0.316 0.000 0.985 144 L HN 0.216 nan 8.230 nan 0.000 0.456 145 H N -1.800 117.271 119.070 0.002 0.000 2.755 145 H HA 0.189 4.745 4.556 0.000 0.000 0.273 145 H C 1.843 177.221 175.328 0.084 0.000 1.055 145 H CA -0.226 55.845 56.048 0.039 0.000 1.191 145 H CB 0.489 30.250 29.762 -0.001 0.000 1.536 145 H HN 0.055 nan 8.280 nan 0.000 0.529 146 R N 0.237 120.803 120.500 0.110 0.000 2.061 146 R HA -0.088 4.253 4.340 0.000 0.000 0.230 146 R C 1.790 178.135 176.300 0.075 0.000 1.140 146 R CA 1.615 57.760 56.100 0.075 0.000 0.940 146 R CB -0.365 29.944 30.300 0.015 0.000 0.839 146 R HN 0.127 nan 8.270 nan 0.000 0.429 147 V N 0.530 120.472 119.914 0.048 0.000 2.469 147 V HA -0.295 3.826 4.120 0.000 0.000 0.251 147 V C 2.024 178.161 176.094 0.071 0.000 1.064 147 V CA 1.815 64.137 62.300 0.036 0.000 1.066 147 V CB -0.795 31.036 31.823 0.014 0.000 0.667 147 V HN 0.335 nan 8.190 nan 0.000 0.461 148 Y N 1.586 121.895 120.300 0.015 0.000 2.133 148 Y HA -0.184 4.367 4.550 0.001 0.000 0.287 148 Y C 2.692 178.613 175.900 0.036 0.000 1.134 148 Y CA 1.725 59.846 58.100 0.035 0.000 1.133 148 Y CB -0.194 38.309 38.460 0.072 0.000 0.987 148 Y HN 0.047 nan 8.280 nan 0.000 0.502 149 R N 0.223 120.823 120.500 0.167 0.000 2.285 149 R HA -0.083 4.257 4.340 0.000 0.000 0.213 149 R C 1.802 178.084 176.300 -0.030 0.000 1.068 149 R CA 1.297 57.435 56.100 0.064 0.000 1.004 149 R CB -0.072 30.319 30.300 0.152 0.000 0.873 149 R HN 0.570 nan 8.270 nan 0.000 0.467 150 E N -0.454 119.725 120.200 -0.035 0.000 2.152 150 E HA -0.021 4.329 4.350 0.000 0.000 0.195 150 E C 1.946 178.501 176.600 -0.075 0.000 0.934 150 E CA 0.390 56.763 56.400 -0.046 0.000 0.869 150 E CB 0.291 29.976 29.700 -0.024 0.000 0.842 150 E HN -0.007 nan 8.360 nan 0.000 0.472 151 V N 2.286 122.151 119.914 -0.081 0.000 2.237 151 V HA -0.238 3.883 4.120 0.000 0.000 0.245 151 V C 2.362 178.384 176.094 -0.120 0.000 1.046 151 V CA 1.762 64.014 62.300 -0.079 0.000 1.007 151 V CB -0.411 31.382 31.823 -0.051 0.000 0.638 151 V HN 0.175 nan 8.190 nan 0.000 0.445 152 K N -0.008 120.247 120.400 -0.241 0.000 2.442 152 K HA -0.204 4.116 4.320 0.000 0.000 0.198 152 K C 1.844 178.335 176.600 -0.182 0.000 1.044 152 K CA 1.486 57.607 56.287 -0.276 0.000 0.948 152 K CB -0.247 31.888 32.500 -0.608 0.000 0.762 152 K HN 0.605 nan 8.250 nan 0.000 0.472 153 N N -0.157 118.454 118.700 -0.149 0.000 2.305 153 N HA -0.027 4.713 4.740 0.000 0.000 0.179 153 N C 1.192 176.697 175.510 -0.009 0.000 1.019 153 N CA -0.068 52.942 53.050 -0.067 0.000 0.869 153 N CB 0.276 38.725 38.487 -0.063 0.000 1.000 153 N HN 0.043 nan 8.380 nan 0.000 0.431 154 R N 0.483 120.965 120.500 -0.030 0.000 2.377 154 R HA -0.052 4.288 4.340 0.000 0.000 0.207 154 R C 0.688 177.042 176.300 0.090 0.000 1.075 154 R CA 0.589 56.677 56.100 -0.021 0.000 1.035 154 R CB -0.109 30.169 30.300 -0.035 0.000 0.857 154 R HN 0.337 nan 8.270 nan 0.000 0.475 155 L N -1.316 119.975 121.223 0.114 0.000 2.854 155 L HA 0.128 4.468 4.340 0.000 0.000 0.249 155 L C 1.172 178.150 176.870 0.180 0.000 1.091 155 L CA 0.402 55.368 54.840 0.211 0.000 0.935 155 L CB 0.129 42.253 42.059 0.109 0.000 1.367 155 L HN -0.204 nan 8.230 nan 0.000 0.524 156 D N -0.788 119.667 120.400 0.091 0.000 2.351 156 D HA -0.202 4.438 4.640 0.000 0.000 0.216 156 D C 1.708 178.056 176.300 0.080 0.000 0.968 156 D CA 0.821 54.858 54.000 0.061 0.000 0.899 156 D CB 0.089 40.897 40.800 0.013 0.000 0.907 156 D HN 0.293 nan 8.370 nan 0.000 0.514 157 Y N 1.182 121.459 120.300 -0.037 0.000 2.089 157 Y HA -0.249 4.302 4.550 0.000 0.000 0.282 157 Y C 2.310 178.132 175.900 -0.129 0.000 1.139 157 Y CA 1.814 59.844 58.100 -0.116 0.000 1.123 157 Y CB -0.315 38.022 38.460 -0.205 0.000 0.980 157 Y HN 0.175 nan 8.280 nan 0.000 0.493 158 H N -0.095 119.044 119.070 0.115 0.000 2.518 158 H HA -0.099 4.457 4.556 0.000 0.000 0.289 158 H C 2.300 177.606 175.328 -0.036 0.000 1.051 158 H CA 1.536 57.593 56.048 0.015 0.000 1.280 158 H CB -0.247 29.559 29.762 0.075 0.000 1.380 158 H HN 0.440 nan 8.280 nan 0.000 0.566 159 I N 0.458 121.073 120.570 0.075 0.000 2.700 159 I HA -0.192 3.978 4.170 0.000 0.000 0.261 159 I C 1.445 177.545 176.117 -0.029 0.000 1.219 159 I CA 0.860 62.175 61.300 0.025 0.000 1.463 159 I CB 0.041 38.055 38.000 0.023 0.000 1.092 159 I HN 0.125 nan 8.210 nan 0.000 0.452 160 S N -0.694 114.946 115.700 -0.099 0.000 2.613 160 S HA 0.069 4.539 4.470 0.000 0.000 0.235 160 S C 1.630 176.120 174.600 -0.183 0.000 1.073 160 S CA -0.102 58.011 58.200 -0.145 0.000 0.899 160 S CB 0.487 63.572 63.200 -0.190 0.000 0.818 160 S HN 0.144 nan 8.310 nan 0.000 0.484 161 V N 1.926 121.686 119.914 -0.257 0.000 3.444 161 V HA 0.021 4.142 4.120 0.000 0.000 0.271 161 V C 1.888 177.939 176.094 -0.071 0.000 1.188 161 V CA 1.333 63.504 62.300 -0.214 0.000 1.168 161 V CB -0.657 31.005 31.823 -0.268 0.000 0.810 161 V HN 0.420 nan 8.190 nan 0.000 0.500 162 Q N -0.983 118.792 119.800 -0.042 0.000 2.322 162 Q HA 0.149 4.489 4.340 0.000 0.000 0.250 162 Q C 0.893 176.881 176.000 -0.020 0.000 0.853 162 Q CA -0.223 55.574 55.803 -0.010 0.000 0.951 162 Q CB 0.582 29.330 28.738 0.017 0.000 1.114 162 Q HN 0.572 nan 8.270 nan 0.000 0.523 167 Q N 1.617 121.420 119.800 0.005 0.000 2.013 167 Q HA 0.030 4.370 4.340 0.000 0.000 0.195 167 Q C 1.408 177.419 176.000 0.019 0.000 0.974 167 Q CA 0.916 56.725 55.803 0.011 0.000 0.826 167 Q CB 0.316 29.056 28.738 0.004 0.000 0.895 167 Q HN -0.083 nan 8.270 nan 0.000 0.448 168 K N 0.997 121.405 120.400 0.014 0.000 2.034 168 K HA -0.227 4.093 4.320 0.000 0.000 0.214 168 K C 1.911 178.537 176.600 0.044 0.000 1.051 168 K CA 1.960 58.263 56.287 0.025 0.000 0.931 168 K CB -0.404 32.103 32.500 0.011 0.000 0.715 168 K HN 0.417 nan 8.250 nan 0.000 0.446 169 E N 0.772 120.986 120.200 0.023 0.000 2.070 169 E HA -0.220 4.130 4.350 0.000 0.000 0.197 169 E C 2.096 178.733 176.600 0.061 0.000 1.004 169 E CA 1.221 57.634 56.400 0.023 0.000 0.805 169 E CB -0.120 29.576 29.700 -0.006 0.000 0.744 169 E HN 0.398 nan 8.360 nan 0.000 0.451 170 Q N 0.196 120.026 119.800 0.050 0.000 2.488 170 Q HA -0.110 4.231 4.340 0.000 0.000 0.211 170 Q C 1.588 177.630 176.000 0.071 0.000 0.967 170 Q CA 0.505 56.345 55.803 0.061 0.000 0.926 170 Q CB 0.163 28.926 28.738 0.042 0.000 0.992 170 Q HN 0.349 nan 8.270 nan 0.000 0.506 171 E N -0.228 120.016 120.200 0.073 0.000 2.011 171 E HA -0.102 4.248 4.350 0.000 0.000 0.191 171 E C 0.517 177.176 176.600 0.098 0.000 0.980 171 E CA 0.305 56.746 56.400 0.069 0.000 0.814 171 E CB -0.105 29.629 29.700 0.056 0.000 0.775 171 E HN 0.351 nan 8.360 nan 0.000 0.454 175 N N 1.617 120.366 118.700 0.082 0.000 2.216 175 N HA -0.153 4.587 4.740 0.000 0.000 0.183 175 N C 1.480 177.046 175.510 0.092 0.000 1.017 175 N CA 1.985 55.059 53.050 0.041 0.000 0.861 175 N CB -0.299 38.174 38.487 -0.023 0.000 0.986 175 N HN 0.638 nan 8.380 nan 0.000 0.428 176 W N 1.872 123.140 121.300 -0.053 0.000 2.341 176 W HA -0.117 4.543 4.660 0.000 0.000 0.283 176 W C 1.842 178.356 176.519 -0.008 0.000 1.215 176 W CA 0.753 58.087 57.345 -0.019 0.000 1.211 176 W CB -0.495 28.999 29.460 0.057 0.000 1.131 176 W HN -0.136 nan 8.180 nan 0.000 0.552 177 V N 0.791 120.699 119.914 -0.009 0.000 2.287 177 V HA -0.343 3.777 4.120 0.000 0.000 0.248 177 V C 2.331 178.341 176.094 -0.139 0.000 1.053 177 V CA 2.385 64.600 62.300 -0.142 0.000 1.027 177 V CB -0.992 30.799 31.823 -0.053 0.000 0.646 177 V HN 0.179 nan 8.190 nan 0.000 0.447 178 E N 0.186 120.347 120.200 -0.065 0.000 2.021 178 E HA -0.295 4.055 4.350 0.000 0.000 0.200 178 E C 2.286 178.843 176.600 -0.073 0.000 1.015 178 E CA 1.577 57.944 56.400 -0.055 0.000 0.824 178 E CB -0.266 29.418 29.700 -0.027 0.000 0.762 178 E HN 0.509 nan 8.360 nan 0.000 0.454 179 K N 0.367 120.731 120.400 -0.060 0.000 2.362 179 K HA -0.070 4.250 4.320 0.000 0.000 0.200 179 K C 2.028 178.566 176.600 -0.103 0.000 1.046 179 K CA 0.504 56.764 56.287 -0.045 0.000 0.952 179 K CB 0.080 32.597 32.500 0.029 0.000 0.753 179 K HN -0.010 nan 8.250 nan 0.000 0.466 180 R N -0.343 120.025 120.500 -0.221 0.000 2.280 180 R HA 0.035 4.375 4.340 0.000 0.000 0.195 180 R C 1.603 177.797 176.300 -0.177 0.000 0.935 180 R CA 0.271 56.214 56.100 -0.261 0.000 1.033 180 R CB 0.518 30.512 30.300 -0.511 0.000 0.964 180 R HN -0.016 nan 8.270 nan 0.000 0.489 181 V N -0.487 119.342 119.914 -0.141 0.000 3.307 181 V HA -0.036 4.084 4.120 0.000 0.000 0.253 181 V C 1.863 177.917 176.094 -0.067 0.000 1.149 181 V CA 0.691 62.932 62.300 -0.098 0.000 1.112 181 V CB 0.697 32.468 31.823 -0.087 0.000 0.777 181 V HN 0.011 nan 8.190 nan 0.000 0.464 182 V N -0.081 119.797 119.914 -0.060 0.000 3.041 182 V HA -0.155 3.965 4.120 0.000 0.000 0.260 182 V C 2.271 178.343 176.094 -0.036 0.000 1.105 182 V CA 1.494 63.770 62.300 -0.040 0.000 1.125 182 V CB -0.366 31.439 31.823 -0.030 0.000 0.730 182 V HN 0.575 nan 8.190 nan 0.000 0.479 183 Q N -0.187 119.584 119.800 -0.047 0.000 2.354 183 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 183 Q C 2.407 178.382 176.000 -0.041 0.000 0.933 183 Q CA 1.308 57.088 55.803 -0.039 0.000 0.901 183 Q CB 0.090 28.803 28.738 -0.042 0.000 1.007 183 Q HN 0.806 nan 8.270 nan 0.000 0.495 184 S N 0.466 116.135 115.700 -0.052 0.000 2.414 184 S HA -0.075 4.395 4.470 0.000 0.000 0.227 184 S C 1.994 176.573 174.600 -0.035 0.000 1.022 184 S CA 0.689 58.860 58.200 -0.047 0.000 0.958 184 S CB -0.408 62.756 63.200 -0.059 0.000 0.797 184 S HN 0.494 nan 8.310 nan 0.000 0.493 185 I N 1.135 121.686 120.570 -0.032 0.000 2.628 185 I HA 0.067 4.238 4.170 0.000 0.000 0.255 185 I C 2.546 178.651 176.117 -0.020 0.000 1.119 185 I CA 0.924 62.209 61.300 -0.025 0.000 1.448 185 I CB -0.931 37.054 38.000 -0.024 0.000 1.133 185 I HN 0.387 nan 8.210 nan 0.000 0.438 186 S N 2.497 118.186 115.700 -0.019 0.000 2.359 186 S HA -0.017 4.453 4.470 0.000 0.000 0.224 186 S C 1.758 176.351 174.600 -0.013 0.000 1.035 186 S CA 0.629 58.820 58.200 -0.015 0.000 1.018 186 S CB -0.902 62.290 63.200 -0.013 0.000 0.876 186 S HN 0.647 nan 8.310 nan 0.000 0.448 187 A N 1.509 124.320 122.820 -0.015 0.000 3.037 187 A HA 0.331 4.651 4.320 0.000 0.000 0.177 187 A C 0.392 177.967 177.584 -0.014 0.000 2.075 187 A CA -0.119 51.911 52.037 -0.013 0.000 0.991 187 A CB -0.936 18.056 19.000 -0.014 0.000 1.893 187 A HN 0.568 nan 8.150 nan 0.000 0.828 188 Q N -0.523 119.269 119.800 -0.014 0.000 2.363 188 Q HA -0.234 4.106 4.340 0.000 0.000 0.294 188 Q C 0.564 176.556 176.000 -0.012 0.000 1.219 188 Q CA 0.680 56.474 55.803 -0.014 0.000 0.955 188 Q CB -0.744 27.983 28.738 -0.018 0.000 1.056 188 Q HN 0.676 nan 8.270 nan 0.000 0.297 189 Q N 1.308 121.102 119.800 -0.010 0.000 2.364 189 Q HA -0.171 4.170 4.340 0.000 0.000 0.209 189 Q C 0.755 176.750 176.000 -0.009 0.000 0.977 189 Q CA 1.053 56.851 55.803 -0.009 0.000 0.885 189 Q CB 0.155 28.889 28.738 -0.007 0.000 0.941 189 Q HN 0.581 nan 8.270 nan 0.000 0.464 190 E N 0.434 120.628 120.200 -0.010 0.000 2.476 190 E HA -0.003 4.348 4.350 0.000 0.000 0.191 190 E C 0.457 177.049 176.600 -0.012 0.000 1.064 190 E CA 0.165 56.559 56.400 -0.010 0.000 0.866 190 E CB 0.312 30.006 29.700 -0.010 0.000 0.952 190 E HN 0.175 nan 8.360 nan 0.000 0.492 191 K N 0.522 120.914 120.400 -0.013 0.000 2.618 191 K HA 0.125 4.445 4.320 0.000 0.000 0.207 191 K C 0.281 176.873 176.600 -0.014 0.000 1.058 191 K CA 0.132 56.410 56.287 -0.015 0.000 1.086 191 K CB 0.649 33.137 32.500 -0.019 0.000 0.827 191 K HN 0.084 nan 8.250 nan 0.000 0.481 192 E N -0.767 119.426 120.200 -0.011 0.000 2.485 192 E HA -0.022 4.329 4.350 0.000 0.000 0.213 192 E C 1.511 178.105 176.600 -0.009 0.000 0.923 192 E CA 0.233 56.627 56.400 -0.010 0.000 1.054 192 E CB 0.717 30.412 29.700 -0.009 0.000 1.077 192 E HN 0.006 nan 8.360 nan 0.000 0.509 193 T N 1.239 115.788 114.554 -0.009 0.000 2.894 193 T HA -0.017 4.333 4.350 0.000 0.000 0.258 193 T C 1.778 176.473 174.700 -0.009 0.000 1.043 193 T CA 0.725 62.820 62.100 -0.008 0.000 1.141 193 T CB -0.142 68.721 68.868 -0.008 0.000 0.873 193 T HN 0.316 nan 8.240 nan 0.000 0.449 194 I N -0.608 119.956 120.570 -0.010 0.000 3.528 194 I HA 0.322 4.493 4.170 0.000 0.000 0.298 194 I C 1.741 177.852 176.117 -0.011 0.000 1.281 194 I CA 0.224 61.518 61.300 -0.011 0.000 1.269 194 I CB -0.624 37.368 38.000 -0.013 0.000 1.013 194 I HN 0.174 nan 8.210 nan 0.000 0.512 195 A N 2.631 125.445 122.820 -0.010 0.000 1.972 195 A HA 0.071 4.391 4.320 0.000 0.000 0.219 195 A C 2.244 179.824 177.584 -0.008 0.000 1.467 195 A CA 0.444 52.476 52.037 -0.010 0.000 0.631 195 A CB -0.410 18.585 19.000 -0.009 0.000 1.143 195 A HN 0.327 nan 8.150 nan 0.000 0.502 196 K N -0.115 120.280 120.400 -0.007 0.000 2.242 196 K HA -0.216 4.104 4.320 0.000 0.000 0.206 196 K C 1.953 178.549 176.600 -0.006 0.000 1.045 196 K CA 1.232 57.515 56.287 -0.006 0.000 0.930 196 K CB -0.820 31.676 32.500 -0.006 0.000 0.726 196 K HN 0.556 nan 8.250 nan 0.000 0.462 197 C N 1.202 120.498 119.300 -0.007 0.000 5.905 197 C HA -0.143 4.317 4.460 0.000 0.000 0.292 197 C C 2.560 177.546 174.990 -0.007 0.000 1.194 197 C CA 0.879 59.893 59.018 -0.007 0.000 1.917 197 C CB -1.001 26.735 27.740 -0.007 0.000 1.919 197 C HN 0.470 nan 8.230 nan 0.000 0.365 198 I N 1.853 122.418 120.570 -0.007 0.000 2.367 198 I HA -0.256 3.915 4.170 0.000 0.000 0.256 198 I C 2.373 178.486 176.117 -0.007 0.000 1.132 198 I CA 2.092 63.388 61.300 -0.007 0.000 1.397 198 I CB -1.046 36.949 38.000 -0.008 0.000 1.074 198 I HN 0.430 nan 8.210 nan 0.000 0.435 199 A N 0.708 123.524 122.820 -0.007 0.000 1.930 199 A HA -0.127 4.194 4.320 0.000 0.000 0.215 199 A C 1.975 179.555 177.584 -0.005 0.000 1.176 199 A CA 1.334 53.367 52.037 -0.006 0.000 0.632 199 A CB -0.417 18.579 19.000 -0.006 0.000 0.819 199 A HN 0.359 nan 8.150 nan 0.000 0.445 200 D N 0.005 120.402 120.400 -0.005 0.000 2.350 200 D HA -0.024 4.616 4.640 0.000 0.000 0.216 200 D C 1.086 177.384 176.300 -0.004 0.000 0.968 200 D CA 0.624 54.622 54.000 -0.004 0.000 0.894 200 D CB -0.034 40.763 40.800 -0.004 0.000 0.909 200 D HN 0.424 nan 8.370 nan 0.000 0.520 201 L N 0.205 121.426 121.223 -0.004 0.000 2.645 201 L HA 0.072 4.413 4.340 0.000 0.000 0.234 201 L C 1.866 178.733 176.870 -0.004 0.000 1.165 201 L CA 0.177 55.014 54.840 -0.004 0.000 0.944 201 L CB 0.131 42.188 42.059 -0.005 0.000 1.149 201 L HN -0.163 nan 8.230 nan 0.000 0.446 202 K N -0.116 120.281 120.400 -0.004 0.000 2.218 202 K HA 0.129 4.449 4.320 0.000 0.000 0.214 202 K C 1.849 178.447 176.600 -0.003 0.000 1.033 202 K CA 0.182 56.467 56.287 -0.004 0.000 0.949 202 K CB -0.052 32.445 32.500 -0.004 0.000 0.993 202 K HN 0.029 nan 8.250 nan 0.000 0.464 203 L N 1.929 123.150 121.223 -0.003 0.000 2.030 203 L HA -0.333 4.007 4.340 0.000 0.000 0.222 203 L C 2.330 179.198 176.870 -0.003 0.000 1.082 203 L CA 1.548 56.387 54.840 -0.003 0.000 0.785 203 L CB -0.851 41.206 42.059 -0.003 0.000 0.895 203 L HN 0.206 nan 8.230 nan 0.000 0.439 204 L N -0.872 120.350 121.223 -0.003 0.000 1.915 204 L HA -0.272 4.068 4.340 0.000 0.000 0.225 204 L C 2.777 179.645 176.870 -0.003 0.000 1.084 204 L CA 1.791 56.629 54.840 -0.003 0.000 0.788 204 L CB -1.325 40.732 42.059 -0.003 0.000 0.892 204 L HN 0.417 nan 8.230 nan 0.000 0.434 205 S N -0.055 115.644 115.700 -0.003 0.000 2.407 205 S HA -0.338 4.132 4.470 0.000 0.000 0.244 205 S C 1.936 176.535 174.600 -0.002 0.000 1.077 205 S CA 1.816 60.015 58.200 -0.003 0.000 1.159 205 S CB -0.762 62.437 63.200 -0.003 0.000 1.045 205 S HN 0.294 nan 8.310 nan 0.000 0.438 206 K N 1.878 122.276 120.400 -0.003 0.000 2.032 206 K HA -0.131 4.189 4.320 0.000 0.000 0.218 206 K C 1.186 177.784 176.600 -0.002 0.000 1.054 206 K CA 1.551 57.837 56.287 -0.002 0.000 0.941 206 K CB -0.553 31.945 32.500 -0.002 0.000 0.720 206 K HN 0.593 nan 8.250 nan 0.000 0.449 207 K N 0.000 120.399 120.400 -0.002 0.000 2.780 207 K HA 0.000 4.320 4.320 0.000 0.000 0.191 207 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 207 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 207 K HN 0.000 nan 8.250 nan 0.000 0.543