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 2xac_1_C DATA FIRST_RESID 129 DATA SEQUENCE SDTGRPFVEM YSEIPEIIHM TEGRELVIPc RVTSPNITVT LKKFPLDTLI DATA SEQUENCE PDGKRIIWDS RKGFIISNAT YKEIGLLTcE ATVNGHLYKT NYLTHRQT 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 129 S HA 0.000 nan 4.470 nan 0.000 0.327 129 S C 0.000 174.603 174.600 0.005 0.000 1.055 129 S CA 0.000 58.203 58.200 0.004 0.000 1.107 129 S CB 0.000 63.201 63.200 0.001 0.000 0.593 130 D N 0.158 120.561 120.400 0.006 0.000 2.360 130 D HA 0.096 4.735 4.640 -0.002 0.000 0.210 130 D C 0.839 177.136 176.300 -0.005 0.000 1.047 130 D CA 0.372 54.377 54.000 0.009 0.000 0.854 130 D CB -0.861 39.952 40.800 0.022 0.000 0.936 130 D HN 0.615 nan 8.370 nan 0.000 0.514 131 T N -1.690 112.856 114.554 -0.013 0.000 2.819 131 T HA 0.310 4.658 4.350 -0.002 0.000 0.282 131 T C 1.345 176.022 174.700 -0.039 0.000 1.013 131 T CA 0.449 62.532 62.100 -0.029 0.000 1.159 131 T CB 0.698 69.554 68.868 -0.020 0.000 1.007 131 T HN 0.565 nan 8.240 nan 0.000 0.514 132 G N 3.134 111.888 108.800 -0.077 0.000 2.485 132 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.181 132 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.181 132 G C 0.114 174.870 174.900 -0.239 0.000 0.999 132 G CA -0.581 44.461 45.100 -0.095 0.000 0.721 132 G HN 0.904 nan 8.290 nan 0.000 0.486 133 R N 1.432 121.745 120.500 -0.313 0.000 2.522 133 R HA 0.341 4.679 4.340 -0.002 0.000 0.284 133 R C -0.903 175.085 176.300 -0.519 0.000 1.032 133 R CA -0.353 55.371 56.100 -0.627 0.000 1.049 133 R CB 0.899 31.012 30.300 -0.311 0.000 0.956 133 R HN 0.191 nan 8.270 nan 0.000 0.422 134 P HA -0.079 nan 4.420 nan 0.000 0.221 134 P C -0.349 176.696 177.300 -0.426 0.000 1.155 134 P CA 0.947 63.692 63.100 -0.592 0.000 0.812 134 P CB 0.339 31.532 31.700 -0.846 0.000 0.801 135 F N -0.322 119.578 119.950 -0.083 0.000 2.411 135 F HA 0.121 4.646 4.527 -0.003 0.000 0.350 135 F C 1.875 177.685 175.800 0.017 0.000 1.114 135 F CA -0.679 57.336 58.000 0.026 0.000 1.135 135 F CB 0.578 39.629 39.000 0.086 0.000 1.120 135 F HN -0.358 nan 8.300 nan 0.000 0.495 136 V N 1.220 121.272 119.914 0.230 0.000 2.244 136 V HA -0.203 3.915 4.120 -0.002 0.000 0.244 136 V C 0.990 177.160 176.094 0.126 0.000 1.042 136 V CA 1.365 63.742 62.300 0.128 0.000 1.006 136 V CB -0.438 31.443 31.823 0.096 0.000 0.641 136 V HN 0.688 nan 8.190 nan 0.000 0.446 137 E N 0.951 121.242 120.200 0.151 0.000 2.029 137 E HA 0.187 4.536 4.350 -0.002 0.000 0.276 137 E C -0.109 176.552 176.600 0.102 0.000 1.163 137 E CA -0.436 56.032 56.400 0.114 0.000 0.909 137 E CB 0.314 30.089 29.700 0.125 0.000 1.046 137 E HN 0.345 nan 8.360 nan 0.000 0.406 138 M N 3.138 122.786 119.600 0.080 0.000 2.167 138 M HA 0.284 4.763 4.480 -0.002 0.000 0.300 138 M C 0.936 177.261 176.300 0.042 0.000 1.171 138 M CA 1.054 56.400 55.300 0.076 0.000 1.171 138 M CB -0.522 32.114 32.600 0.060 0.000 1.396 138 M HN 0.682 nan 8.290 nan 0.000 0.466 139 Y N -2.276 118.053 120.300 0.048 0.000 2.899 139 Y HA -0.199 4.349 4.550 -0.002 0.000 0.465 139 Y C 1.115 177.012 175.900 -0.005 0.000 1.223 139 Y CA 0.083 58.194 58.100 0.019 0.000 2.448 139 Y CB -2.291 nan 38.460 nan 0.000 1.239 139 Y HN 1.159 nan 8.280 nan 0.000 0.629 140 S N 1.740 117.402 115.700 -0.064 0.000 3.310 140 S HA -0.059 4.410 4.470 -0.002 0.000 0.381 140 S C 0.326 174.883 174.600 -0.073 0.000 0.908 140 S CA 1.253 59.383 58.200 -0.117 0.000 1.333 140 S CB -0.770 62.316 63.200 -0.190 0.000 0.931 140 S HN 1.163 nan 8.310 nan 0.000 0.570 141 E N 0.124 120.288 120.200 -0.059 0.000 2.399 141 E HA 0.343 4.692 4.350 -0.002 0.000 0.205 141 E C 0.266 176.828 176.600 -0.063 0.000 0.906 141 E CA 0.545 56.916 56.400 -0.049 0.000 0.998 141 E CB 0.502 30.185 29.700 -0.028 0.000 1.002 141 E HN 0.760 nan 8.360 nan 0.000 0.501 142 I N 1.588 122.116 120.570 -0.070 0.000 2.404 142 I HA 0.377 4.546 4.170 -0.002 0.000 0.293 142 I C -2.292 173.758 176.117 -0.112 0.000 0.992 142 I CA -2.502 58.754 61.300 -0.074 0.000 1.149 142 I CB 1.739 39.709 38.000 -0.050 0.000 1.315 142 I HN -0.172 nan 8.210 nan 0.000 0.446 143 P HA 0.122 nan 4.420 nan 0.000 0.274 143 P C -0.691 176.529 177.300 -0.132 0.000 1.237 143 P CA -0.534 62.457 63.100 -0.181 0.000 0.793 143 P CB 0.582 32.213 31.700 -0.115 0.000 0.977 144 E N 1.475 121.565 120.200 -0.184 0.000 2.289 144 E HA 0.141 4.490 4.350 -0.002 0.000 0.278 144 E C -0.357 176.298 176.600 0.092 0.000 1.032 144 E CA -0.541 55.850 56.400 -0.015 0.000 0.854 144 E CB 0.337 30.076 29.700 0.064 0.000 1.046 144 E HN 0.226 nan 8.360 nan 0.000 0.409 145 I N 6.478 127.110 120.570 0.103 0.000 2.363 145 I HA 0.165 4.334 4.170 -0.002 0.000 0.292 145 I C 0.250 176.466 176.117 0.166 0.000 1.075 145 I CA 0.034 61.431 61.300 0.161 0.000 1.333 145 I CB -0.254 37.849 38.000 0.172 0.000 1.415 145 I HN 0.447 nan 8.210 nan 0.000 0.502 146 I N 6.041 126.686 120.570 0.126 0.000 2.406 146 I HA 0.223 4.391 4.170 -0.002 0.000 0.290 146 I C 0.117 176.143 176.117 -0.152 0.000 0.999 146 I CA -0.737 60.591 61.300 0.046 0.000 1.124 146 I CB 1.472 39.505 38.000 0.056 0.000 1.289 146 I HN 0.491 nan 8.210 nan 0.000 0.441 147 H N 7.155 126.092 119.070 -0.223 0.000 2.610 147 H HA 0.597 5.151 4.556 -0.002 0.000 0.336 147 H C -0.515 174.682 175.328 -0.219 0.000 1.087 147 H CA -0.282 55.530 56.048 -0.394 0.000 1.405 147 H CB 0.842 30.499 29.762 -0.175 0.000 1.460 147 H HN 0.539 nan 8.280 nan 0.000 0.538 148 M N 1.495 120.768 119.600 -0.545 0.000 2.755 148 M HA 0.591 5.069 4.480 -0.002 0.000 0.273 148 M C -1.324 174.834 176.300 -0.237 0.000 1.278 148 M CA -0.753 54.410 55.300 -0.229 0.000 0.819 148 M CB 1.882 34.396 32.600 -0.143 0.000 1.694 148 M HN 0.502 nan 8.290 nan 0.000 0.460 149 T N -2.743 111.770 114.554 -0.068 0.000 2.923 149 T HA 0.563 4.912 4.350 -0.002 0.000 0.311 149 T C -1.025 173.678 174.700 0.004 0.000 1.183 149 T CA -0.984 61.104 62.100 -0.020 0.000 1.020 149 T CB 1.527 70.419 68.868 0.040 0.000 1.165 149 T HN 0.763 nan 8.240 nan 0.000 0.482 150 E N 0.348 120.560 120.200 0.020 0.000 2.376 150 E HA 0.426 4.775 4.350 -0.002 0.000 0.266 150 E C 1.259 177.879 176.600 0.034 0.000 1.009 150 E CA 0.839 57.261 56.400 0.037 0.000 0.902 150 E CB 0.407 30.144 29.700 0.061 0.000 0.972 150 E HN 1.112 nan 8.360 nan 0.000 0.439 151 G N 2.827 111.645 108.800 0.031 0.000 2.258 151 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.233 151 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.233 151 G C 0.389 175.302 174.900 0.022 0.000 1.006 151 G CA -0.036 45.081 45.100 0.027 0.000 0.620 151 G HN 0.430 nan 8.290 nan 0.000 0.511 152 R N 0.668 121.180 120.500 0.020 0.000 2.705 152 R HA 0.679 5.018 4.340 -0.002 0.000 0.246 152 R C 0.437 176.746 176.300 0.015 0.000 1.142 152 R CA -0.591 55.520 56.100 0.019 0.000 1.114 152 R CB 0.350 30.664 30.300 0.023 0.000 1.256 152 R HN 0.313 nan 8.270 nan 0.000 0.536 153 E N 0.773 120.983 120.200 0.015 0.000 2.413 153 E HA 0.064 4.412 4.350 -0.002 0.000 0.263 153 E C -1.096 175.510 176.600 0.011 0.000 1.015 153 E CA -0.041 56.367 56.400 0.014 0.000 0.916 153 E CB 0.547 30.255 29.700 0.013 0.000 0.947 153 E HN 0.119 nan 8.360 nan 0.000 0.440 154 L N 5.327 126.557 121.223 0.013 0.000 2.376 154 L HA 0.335 4.673 4.340 -0.002 0.000 0.275 154 L C -1.427 175.454 176.870 0.019 0.000 0.987 154 L CA -0.725 54.119 54.840 0.008 0.000 0.828 154 L CB 1.864 43.923 42.059 -0.001 0.000 1.249 154 L HN 0.286 nan 8.230 nan 0.000 0.409 155 V N 6.467 126.386 119.914 0.008 0.000 2.378 155 V HA 0.428 4.546 4.120 -0.002 0.000 0.288 155 V C -0.167 175.908 176.094 -0.031 0.000 1.016 155 V CA -0.532 61.772 62.300 0.007 0.000 0.840 155 V CB 1.628 33.448 31.823 -0.005 0.000 0.994 155 V HN 0.467 nan 8.190 nan 0.000 0.431 156 I N 8.397 128.960 120.570 -0.013 0.000 2.276 156 I HA 0.278 4.446 4.170 -0.002 0.000 0.290 156 I C -1.639 174.354 176.117 -0.207 0.000 1.109 156 I CA -2.460 58.736 61.300 -0.173 0.000 1.229 156 I CB 1.076 39.035 38.000 -0.068 0.000 1.452 156 I HN 0.429 nan 8.210 nan 0.000 0.497 157 P HA 0.029 nan 4.420 nan 0.000 0.258 157 P C 0.733 178.001 177.300 -0.053 0.000 1.559 157 P CA -0.122 62.899 63.100 -0.132 0.000 0.855 157 P CB -0.780 30.888 31.700 -0.053 0.000 1.594 158 c N 0.338 118.905 118.600 -0.055 0.000 3.684 158 c HA 0.257 4.826 4.570 -0.002 0.000 0.584 158 c C 1.174 175.492 174.090 0.380 0.000 1.130 158 c CA -1.373 55.096 56.329 0.234 0.000 1.194 158 c CB -2.259 40.415 42.510 0.273 0.000 1.457 158 c HN 0.284 nan 8.230 nan 0.000 0.647 159 R N 0.758 121.390 120.500 0.221 0.000 2.522 159 R HA 0.406 4.745 4.340 -0.002 0.000 0.284 159 R C -0.022 176.411 176.300 0.221 0.000 1.032 159 R CA 0.015 56.196 56.100 0.135 0.000 1.049 159 R CB 0.349 30.655 30.300 0.011 0.000 0.956 159 R HN 0.581 nan 8.270 nan 0.000 0.422 160 V N 0.632 120.657 119.914 0.185 0.000 3.036 160 V HA 0.236 4.355 4.120 -0.002 0.000 0.308 160 V C 1.094 177.201 176.094 0.022 0.000 1.070 160 V CA -0.504 61.861 62.300 0.108 0.000 1.056 160 V CB 1.331 33.214 31.823 0.100 0.000 1.084 160 V HN 0.890 nan 8.190 nan 0.000 0.471 161 T N 0.842 115.389 114.554 -0.012 0.000 2.634 161 T HA -0.040 4.308 4.350 -0.002 0.000 0.243 161 T C 1.134 175.814 174.700 -0.032 0.000 1.121 161 T CA 1.254 63.338 62.100 -0.027 0.000 1.315 161 T CB -0.385 68.461 68.868 -0.036 0.000 0.944 161 T HN 0.847 nan 8.240 nan 0.000 0.402 162 S N 2.533 118.212 115.700 -0.035 0.000 2.544 162 S HA 0.055 4.524 4.470 -0.002 0.000 0.290 162 S C -1.574 173.021 174.600 -0.009 0.000 1.276 162 S CA -1.344 56.840 58.200 -0.026 0.000 1.075 162 S CB 0.377 63.561 63.200 -0.026 0.000 0.849 162 S HN 0.063 nan 8.310 nan 0.000 0.494 163 P HA -0.160 nan 4.420 nan 0.000 0.214 163 P C 0.104 177.435 177.300 0.052 0.000 1.169 163 P CA 1.347 64.438 63.100 -0.014 0.000 0.908 163 P CB -0.205 31.479 31.700 -0.027 0.000 0.791 164 N N 0.266 118.993 118.700 0.045 0.000 3.245 164 N HA 0.158 4.897 4.740 -0.002 0.000 0.296 164 N C -0.540 175.005 175.510 0.060 0.000 1.254 164 N CA -0.066 53.024 53.050 0.066 0.000 1.190 164 N CB -0.435 38.076 38.487 0.039 0.000 1.460 164 N HN 0.182 nan 8.380 nan 0.000 0.538 165 I N 0.773 121.401 120.570 0.096 0.000 2.433 165 I HA 0.120 4.288 4.170 -0.002 0.000 0.292 165 I C 0.061 176.212 176.117 0.056 0.000 1.001 165 I CA -0.865 60.465 61.300 0.050 0.000 1.119 165 I CB 2.055 40.053 38.000 -0.003 0.000 1.289 165 I HN 0.111 nan 8.210 nan 0.000 0.438 166 T N 5.752 120.306 114.554 0.001 0.000 2.743 166 T HA 0.267 4.616 4.350 -0.002 0.000 0.290 166 T C -0.018 174.638 174.700 -0.073 0.000 0.908 166 T CA -0.277 61.798 62.100 -0.043 0.000 1.092 166 T CB -0.033 68.824 68.868 -0.018 0.000 0.882 166 T HN 0.201 nan 8.240 nan 0.000 0.531 167 V N 4.413 124.205 119.914 -0.203 0.000 2.495 167 V HA 0.575 4.694 4.120 -0.002 0.000 0.298 167 V C 0.454 176.513 176.094 -0.058 0.000 1.031 167 V CA -1.056 61.169 62.300 -0.125 0.000 0.871 167 V CB 1.766 33.440 31.823 -0.249 0.000 0.988 167 V HN 0.961 nan 8.190 nan 0.000 0.432 168 T N 2.645 117.228 114.554 0.050 0.000 2.809 168 T HA 0.609 4.958 4.350 -0.002 0.000 0.296 168 T C -0.731 173.875 174.700 -0.157 0.000 1.015 168 T CA -0.537 61.540 62.100 -0.038 0.000 0.954 168 T CB 1.162 70.010 68.868 -0.034 0.000 0.950 168 T HN 0.436 nan 8.240 nan 0.000 0.450 169 L N 3.407 124.295 121.223 -0.558 0.000 2.361 169 L HA 0.512 4.851 4.340 -0.002 0.000 0.278 169 L C 0.018 176.670 176.870 -0.364 0.000 1.113 169 L CA 0.451 54.850 54.840 -0.734 0.000 0.849 169 L CB 0.079 41.178 42.059 -1.600 0.000 1.155 169 L HN 0.661 nan 8.230 nan 0.000 0.452 170 K N 4.013 124.292 120.400 -0.202 0.000 2.400 170 K HA 0.622 4.941 4.320 -0.002 0.000 0.249 170 K C -0.950 175.606 176.600 -0.073 0.000 1.069 170 K CA -1.181 55.041 56.287 -0.109 0.000 0.965 170 K CB 1.156 33.633 32.500 -0.038 0.000 1.365 170 K HN 0.355 nan 8.250 nan 0.000 0.539 171 K N 1.555 121.944 120.400 -0.020 0.000 2.610 171 K HA 0.131 4.450 4.320 -0.002 0.000 0.274 171 K C -1.647 174.995 176.600 0.070 0.000 1.049 171 K CA -0.423 55.874 56.287 0.017 0.000 0.945 171 K CB 0.775 33.254 32.500 -0.036 0.000 1.313 171 K HN 0.441 nan 8.250 nan 0.000 0.463 172 F N 6.990 126.921 119.950 -0.032 0.000 2.549 172 F HA -0.011 4.515 4.527 -0.002 0.000 0.400 172 F C -1.522 174.263 175.800 -0.024 0.000 1.011 172 F CA -0.458 57.528 58.000 -0.024 0.000 1.148 172 F CB 0.657 39.648 39.000 -0.015 0.000 0.993 172 F HN 0.479 nan 8.300 nan 0.000 0.540 173 P HA 0.109 nan 4.420 nan 0.000 0.186 173 P C 0.718 177.868 177.300 -0.251 0.000 1.117 173 P CA 0.952 63.631 63.100 -0.702 0.000 0.832 173 P CB 0.218 31.508 31.700 -0.683 0.000 0.713 174 L N 0.241 121.344 121.223 -0.201 0.000 2.628 174 L HA 0.299 4.638 4.340 -0.002 0.000 0.229 174 L C 0.755 177.574 176.870 -0.084 0.000 1.137 174 L CA 0.446 55.219 54.840 -0.112 0.000 0.909 174 L CB -1.718 nan 42.059 nan 0.000 1.137 174 L HN 0.182 nan 8.230 nan 0.000 0.470 175 D N 0.437 120.782 120.400 -0.091 0.000 2.428 175 D HA 0.239 4.878 4.640 -0.002 0.000 0.221 175 D C 0.074 176.327 176.300 -0.079 0.000 1.123 175 D CA -0.056 53.896 54.000 -0.080 0.000 0.869 175 D CB 1.294 42.043 40.800 -0.085 0.000 1.032 175 D HN 0.172 nan 8.370 nan 0.000 0.506 176 T N 2.432 116.942 114.554 -0.074 0.000 2.897 176 T HA 0.327 4.676 4.350 -0.002 0.000 0.294 176 T C -0.261 174.381 174.700 -0.097 0.000 1.004 176 T CA -0.732 61.314 62.100 -0.090 0.000 1.106 176 T CB 0.482 69.304 68.868 -0.078 0.000 0.949 176 T HN 0.230 nan 8.240 nan 0.000 0.520 177 L N 5.891 127.033 121.223 -0.135 0.000 2.313 177 L HA 0.554 4.893 4.340 -0.002 0.000 0.283 177 L C 0.048 176.853 176.870 -0.108 0.000 1.013 177 L CA -0.668 54.103 54.840 -0.116 0.000 0.816 177 L CB 0.896 42.877 42.059 -0.130 0.000 1.236 177 L HN 0.705 nan 8.230 nan 0.000 0.419 178 I N 4.556 125.101 120.570 -0.042 0.000 2.354 178 I HA 0.363 4.531 4.170 -0.002 0.000 0.292 178 I C -1.717 174.436 176.117 0.061 0.000 0.989 178 I CA -1.748 59.554 61.300 0.004 0.000 1.188 178 I CB 1.747 39.747 38.000 -0.001 0.000 1.342 178 I HN 0.375 nan 8.210 nan 0.000 0.457 179 P HA 0.142 nan 4.420 nan 0.000 0.271 179 P C 0.016 177.383 177.300 0.113 0.000 1.212 179 P CA 0.688 63.895 63.100 0.180 0.000 0.788 179 P CB 0.453 32.300 31.700 0.246 0.000 0.865 180 D N -1.527 118.938 120.400 0.108 0.000 4.701 180 D HA 0.405 5.044 4.640 -0.002 0.000 0.190 180 D C -0.174 176.165 176.300 0.065 0.000 1.825 180 D CA 0.106 54.150 54.000 0.073 0.000 0.816 180 D CB -0.297 nan 40.800 nan 0.000 2.880 180 D HN 0.657 nan 8.370 nan 0.000 0.373 181 G N -1.432 107.398 108.800 0.050 0.000 2.702 181 G HA2 0.758 4.717 3.960 -0.002 0.000 0.295 181 G HA3 0.758 4.717 3.960 -0.002 0.000 0.295 181 G C 0.702 175.625 174.900 0.038 0.000 1.446 181 G CA 1.657 46.782 45.100 0.040 0.000 0.983 181 G HN 1.807 nan 8.290 nan 0.000 0.520 182 K N 0.196 120.620 120.400 0.040 0.000 10.669 182 K HA -0.368 3.951 4.320 -0.002 0.000 0.523 182 K C 2.360 178.983 176.600 0.040 0.000 0.380 182 K CA 2.979 59.287 56.287 0.034 0.000 1.946 182 K CB -2.041 nan 32.500 nan 0.000 0.755 182 K HN 2.069 nan 8.250 nan 0.000 1.190 183 R N 0.569 121.088 120.500 0.032 0.000 2.316 183 R HA 0.518 4.856 4.340 -0.002 0.000 0.232 183 R C 2.239 178.565 176.300 0.042 0.000 1.137 183 R CA 2.871 58.987 56.100 0.026 0.000 1.012 183 R CB -1.479 nan 30.300 nan 0.000 0.859 183 R HN 2.619 nan 8.270 nan 0.000 0.474 184 I N -1.588 119.024 120.570 0.071 0.000 2.743 184 I HA 0.610 4.778 4.170 -0.002 0.000 0.284 184 I C -1.210 174.999 176.117 0.154 0.000 1.596 184 I CA -1.074 60.300 61.300 0.125 0.000 1.066 184 I CB 1.199 39.270 38.000 0.117 0.000 1.473 184 I HN 0.125 nan 8.210 nan 0.000 0.428 185 I N 5.198 125.886 120.570 0.196 0.000 2.499 185 I HA 0.457 4.626 4.170 -0.002 0.000 0.288 185 I C -0.578 175.681 176.117 0.237 0.000 1.048 185 I CA -0.571 60.833 61.300 0.172 0.000 1.062 185 I CB 1.973 40.023 38.000 0.082 0.000 1.238 185 I HN 0.894 nan 8.210 nan 0.000 0.426 186 W N 7.067 128.340 121.300 -0.044 0.000 2.390 186 W HA 0.382 5.041 4.660 -0.002 0.000 0.312 186 W C -1.248 175.166 176.519 -0.175 0.000 1.123 186 W CA -0.165 57.058 57.345 -0.205 0.000 1.202 186 W CB 1.324 30.683 29.460 -0.168 0.000 1.251 186 W HN 0.481 nan 8.180 nan 0.000 0.511 187 D N 3.605 123.327 120.400 -1.131 0.000 2.855 187 D HA 0.026 4.665 4.640 -0.002 0.000 0.241 187 D C 0.351 175.792 176.300 -1.431 0.000 1.277 187 D CA -0.149 53.246 54.000 -1.008 0.000 0.918 187 D CB 2.637 43.140 40.800 -0.495 0.000 1.462 187 D HN 0.401 nan 8.370 nan 0.000 0.559 188 S N 3.079 118.134 115.700 -1.076 0.000 2.383 188 S HA -0.075 4.394 4.470 -0.002 0.000 0.227 188 S C 1.467 175.811 174.600 -0.426 0.000 1.026 188 S CA 1.108 58.865 58.200 -0.737 0.000 0.981 188 S CB 0.172 63.156 63.200 -0.361 0.000 0.818 188 S HN 0.504 nan 8.310 nan 0.000 0.472 189 R N -0.137 120.161 120.500 -0.337 0.000 2.310 189 R HA 0.266 4.605 4.340 -0.002 0.000 0.202 189 R C 2.005 178.191 176.300 -0.189 0.000 0.933 189 R CA 0.438 56.416 56.100 -0.203 0.000 1.054 189 R CB 0.162 30.372 30.300 -0.151 0.000 0.985 189 R HN 0.325 nan 8.270 nan 0.000 0.489 190 K N -0.986 119.248 120.400 -0.277 0.000 2.537 190 K HA 0.252 4.571 4.320 -0.002 0.000 0.216 190 K C 0.385 176.863 176.600 -0.203 0.000 1.349 190 K CA 0.650 56.815 56.287 -0.203 0.000 0.841 190 K CB 1.167 33.557 32.500 -0.184 0.000 1.659 190 K HN 0.157 nan 8.250 nan 0.000 0.435 191 G N -0.069 108.525 108.800 -0.343 0.000 2.302 191 G HA2 0.017 3.976 3.960 -0.002 0.000 0.276 191 G HA3 0.017 3.976 3.960 -0.002 0.000 0.276 191 G C -1.557 173.286 174.900 -0.095 0.000 1.316 191 G CA -0.897 44.089 45.100 -0.190 0.000 0.988 191 G HN 0.066 nan 8.290 nan 0.000 0.479 192 F N 0.778 120.897 119.950 0.280 0.000 2.466 192 F HA 0.571 5.097 4.527 -0.002 0.000 0.363 192 F C 0.895 176.738 175.800 0.072 0.000 1.109 192 F CA -0.009 58.120 58.000 0.216 0.000 1.161 192 F CB 0.754 39.843 39.000 0.148 0.000 1.117 192 F HN 0.207 nan 8.300 nan 0.000 0.539 193 I N 5.631 126.316 120.570 0.191 0.000 2.371 193 I HA 0.286 4.455 4.170 -0.002 0.000 0.282 193 I C -0.403 175.771 176.117 0.096 0.000 1.031 193 I CA -0.178 61.179 61.300 0.095 0.000 1.180 193 I CB 0.639 38.660 38.000 0.034 0.000 1.336 193 I HN 0.411 nan 8.210 nan 0.000 0.467 194 I N 5.684 126.300 120.570 0.077 0.000 2.304 194 I HA 0.209 4.378 4.170 -0.002 0.000 0.291 194 I C 0.588 176.724 176.117 0.032 0.000 1.018 194 I CA -0.296 61.037 61.300 0.055 0.000 1.260 194 I CB 1.131 39.153 38.000 0.036 0.000 1.390 194 I HN 0.570 nan 8.210 nan 0.000 0.475 195 S N 5.429 121.147 115.700 0.029 0.000 2.537 195 S HA 0.312 4.781 4.470 -0.002 0.000 0.275 195 S C 0.240 174.849 174.600 0.016 0.000 1.272 195 S CA -0.617 57.595 58.200 0.021 0.000 1.050 195 S CB 0.741 63.953 63.200 0.020 0.000 0.961 195 S HN 0.721 nan 8.310 nan 0.000 0.496 196 N N 0.072 118.780 118.700 0.015 0.000 2.726 196 N HA -0.116 4.622 4.740 -0.002 0.000 0.253 196 N C 0.024 175.540 175.510 0.010 0.000 1.059 196 N CA 0.850 53.908 53.050 0.014 0.000 0.701 196 N CB -2.042 36.454 38.487 0.015 0.000 0.899 196 N HN 1.129 nan 8.380 nan 0.000 0.548 197 A N -0.049 122.775 122.820 0.006 0.000 2.507 197 A HA 0.489 4.808 4.320 -0.002 0.000 0.235 197 A C 1.207 178.792 177.584 0.002 0.000 1.070 197 A CA 0.940 52.974 52.037 -0.005 0.000 0.768 197 A CB 0.278 19.273 19.000 -0.008 0.000 1.011 197 A HN 0.652 nan 8.150 nan 0.000 0.502 198 T N -1.503 113.037 114.554 -0.023 0.000 2.807 198 T HA 0.489 4.838 4.350 -0.002 0.000 0.277 198 T C 0.830 175.526 174.700 -0.006 0.000 1.006 198 T CA 0.256 62.356 62.100 -0.000 0.000 1.006 198 T CB 0.379 69.198 68.868 -0.083 0.000 1.274 198 T HN 0.899 nan 8.240 nan 0.000 0.569 199 Y N 0.488 120.783 120.300 -0.008 0.000 2.274 199 Y HA 0.141 4.690 4.550 -0.002 0.000 0.290 199 Y C 2.117 178.014 175.900 -0.005 0.000 1.145 199 Y CA 0.682 58.778 58.100 -0.006 0.000 1.203 199 Y CB -0.691 37.767 38.460 -0.003 0.000 0.984 199 Y HN 0.312 nan 8.280 nan 0.000 0.533 200 K N 0.757 120.687 120.400 -0.784 0.000 2.228 200 K HA -0.194 4.125 4.320 -0.002 0.000 0.205 200 K C 1.041 177.513 176.600 -0.214 0.000 1.045 200 K CA 1.668 57.642 56.287 -0.521 0.000 0.931 200 K CB -0.224 31.958 32.500 -0.530 0.000 0.727 200 K HN 0.507 nan 8.250 nan 0.000 0.458 201 E N -0.023 120.087 120.200 -0.150 0.000 2.474 201 E HA 0.176 4.525 4.350 -0.002 0.000 0.195 201 E C 0.010 176.595 176.600 -0.025 0.000 1.039 201 E CA -0.052 56.304 56.400 -0.074 0.000 0.881 201 E CB 0.171 29.831 29.700 -0.066 0.000 0.970 201 E HN 0.202 nan 8.360 nan 0.000 0.486 202 I N 1.077 121.647 120.570 -0.000 0.000 2.363 202 I HA 0.375 4.544 4.170 -0.002 0.000 0.292 202 I C 0.974 177.124 176.117 0.054 0.000 1.075 202 I CA 0.057 61.378 61.300 0.034 0.000 1.333 202 I CB 0.380 38.420 38.000 0.067 0.000 1.415 202 I HN 0.174 nan 8.210 nan 0.000 0.502 203 G N 5.442 114.277 108.800 0.059 0.000 2.240 203 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.199 203 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.199 203 G C -1.471 173.474 174.900 0.076 0.000 1.342 203 G CA -0.984 44.162 45.100 0.076 0.000 1.145 203 G HN 0.417 nan 8.290 nan 0.000 0.477 204 L N 1.238 122.512 121.223 0.085 0.000 2.282 204 L HA 0.762 5.101 4.340 -0.002 0.000 0.287 204 L C -0.596 176.325 176.870 0.085 0.000 1.075 204 L CA -0.445 54.436 54.840 0.069 0.000 0.839 204 L CB 0.223 42.291 42.059 0.014 0.000 1.219 204 L HN 0.425 nan 8.230 nan 0.000 0.434 205 L N 4.588 125.863 121.223 0.087 0.000 2.282 205 L HA 0.564 4.903 4.340 -0.002 0.000 0.288 205 L C 0.458 177.393 176.870 0.108 0.000 1.033 205 L CA -0.186 54.696 54.840 0.070 0.000 0.807 205 L CB 1.659 43.740 42.059 0.036 0.000 1.209 205 L HN 0.675 nan 8.230 nan 0.000 0.423 206 T N -0.773 113.814 114.554 0.055 0.000 2.771 206 T HA 0.513 4.862 4.350 -0.002 0.000 0.281 206 T C -0.265 174.455 174.700 0.033 0.000 0.982 206 T CA -0.670 61.460 62.100 0.051 0.000 0.978 206 T CB 0.886 69.768 68.868 0.025 0.000 0.930 206 T HN 0.473 nan 8.240 nan 0.000 0.447 207 c N 3.765 122.407 118.600 0.069 0.000 2.307 207 c HA 0.556 5.125 4.570 -0.002 0.000 0.340 207 c C 0.584 174.775 174.090 0.168 0.000 1.275 207 c CA -0.580 55.811 56.329 0.103 0.000 1.811 207 c CB -0.541 42.074 42.510 0.175 0.000 2.372 207 c HN 0.899 nan 8.230 nan 0.000 0.531 208 E N 1.161 121.551 120.200 0.317 0.000 2.212 208 E HA 0.708 5.057 4.350 -0.002 0.000 0.268 208 E C -0.800 176.069 176.600 0.448 0.000 0.902 208 E CA -0.359 56.276 56.400 0.393 0.000 0.779 208 E CB 2.036 31.846 29.700 0.184 0.000 1.172 208 E HN 0.800 nan 8.360 nan 0.000 0.409 209 A N 2.024 125.089 122.820 0.408 0.000 2.456 209 A HA 0.398 4.717 4.320 -0.002 0.000 0.288 209 A C -0.799 176.914 177.584 0.215 0.000 1.042 209 A CA -0.700 51.421 52.037 0.141 0.000 0.738 209 A CB 1.529 20.384 19.000 -0.242 0.000 1.266 209 A HN 0.437 nan 8.150 nan 0.000 0.407 210 T N 2.286 116.929 114.554 0.148 0.000 2.728 210 T HA 0.509 4.858 4.350 -0.002 0.000 0.296 210 T C -0.332 174.468 174.700 0.167 0.000 0.940 210 T CA -0.102 62.096 62.100 0.163 0.000 1.013 210 T CB 0.533 69.450 68.868 0.082 0.000 0.912 210 T HN 0.568 nan 8.240 nan 0.000 0.484 211 V N 5.055 125.143 119.914 0.291 0.000 2.443 211 V HA 0.363 4.482 4.120 -0.002 0.000 0.293 211 V C 0.186 176.414 176.094 0.224 0.000 1.021 211 V CA -1.170 61.262 62.300 0.221 0.000 0.848 211 V CB 1.250 33.171 31.823 0.164 0.000 0.998 211 V HN 0.928 nan 8.190 nan 0.000 0.424 212 N N 4.149 122.923 118.700 0.123 0.000 2.727 212 N HA -0.226 4.513 4.740 -0.002 0.000 0.249 212 N C 1.201 176.767 175.510 0.093 0.000 1.048 212 N CA 1.699 54.805 53.050 0.094 0.000 0.714 212 N CB -1.026 37.513 38.487 0.086 0.000 0.959 212 N HN 1.517 nan 8.380 nan 0.000 0.544 213 G N -1.103 107.747 108.800 0.082 0.000 2.336 213 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.233 213 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.233 213 G C -0.174 174.747 174.900 0.034 0.000 1.053 213 G CA 0.497 45.627 45.100 0.050 0.000 0.625 213 G HN 0.754 nan 8.290 nan 0.000 0.511 214 H N 0.912 119.951 119.070 -0.051 0.000 2.742 214 H HA 0.459 5.013 4.556 -0.003 0.000 0.302 214 H C -0.210 174.970 175.328 -0.247 0.000 1.069 214 H CA -0.145 55.781 56.048 -0.204 0.000 1.446 214 H CB 1.089 30.638 29.762 -0.355 0.000 1.462 214 H HN 0.309 nan 8.280 nan 0.000 0.499 215 L N 8.504 129.462 121.223 -0.443 0.000 2.328 215 L HA 0.179 4.518 4.340 -0.002 0.000 0.280 215 L C -1.293 175.527 176.870 -0.083 0.000 1.111 215 L CA -0.342 54.406 54.840 -0.154 0.000 0.909 215 L CB -0.751 41.237 42.059 -0.120 0.000 1.277 215 L HN 0.428 nan 8.230 nan 0.000 0.433 216 Y N 4.145 124.611 120.300 0.277 0.000 2.346 216 Y HA 0.407 4.957 4.550 0.000 0.000 0.330 216 Y C 0.482 176.670 175.900 0.480 0.000 1.178 216 Y CA -0.171 58.172 58.100 0.405 0.000 1.331 216 Y CB 0.678 39.376 38.460 0.397 0.000 1.253 216 Y HN 0.508 nan 8.280 nan 0.000 0.529 217 K N 0.251 120.938 120.400 0.477 0.000 2.535 217 K HA 0.557 4.876 4.320 -0.002 0.000 0.250 217 K C -1.264 175.308 176.600 -0.048 0.000 0.948 217 K CA -0.874 55.538 56.287 0.207 0.000 0.796 217 K CB 2.029 34.592 32.500 0.106 0.000 1.216 217 K HN 0.530 nan 8.250 nan 0.000 0.432 218 T N 1.834 116.154 114.554 -0.390 0.000 2.855 218 T HA 0.384 4.733 4.350 -0.002 0.000 0.281 218 T C -0.961 173.538 174.700 -0.335 0.000 1.007 218 T CA -0.739 61.104 62.100 -0.428 0.000 1.009 218 T CB 0.606 69.100 68.868 -0.625 0.000 0.983 218 T HN 0.687 nan 8.240 nan 0.000 0.455 219 N N 3.205 121.612 118.700 -0.488 0.000 2.370 219 N HA 0.446 5.184 4.740 -0.002 0.000 0.303 219 N C -1.733 173.356 175.510 -0.701 0.000 1.103 219 N CA -0.470 52.356 53.050 -0.374 0.000 0.848 219 N CB 1.951 40.307 38.487 -0.218 0.000 1.235 219 N HN 0.572 nan 8.380 nan 0.000 0.496 220 Y N 0.590 120.870 120.300 -0.034 0.000 2.362 220 Y HA 0.333 4.882 4.550 -0.001 0.000 0.326 220 Y C -0.763 175.138 175.900 0.003 0.000 1.083 220 Y CA -0.830 57.265 58.100 -0.009 0.000 1.073 220 Y CB 1.602 40.063 38.460 0.001 0.000 1.211 220 Y HN 0.351 nan 8.280 nan 0.000 0.433 221 L N 4.762 126.063 121.223 0.130 0.000 2.287 221 L HA 0.745 5.084 4.340 -0.002 0.000 0.287 221 L C 0.069 177.021 176.870 0.136 0.000 1.022 221 L CA -0.106 54.798 54.840 0.108 0.000 0.814 221 L CB 1.070 43.173 42.059 0.075 0.000 1.217 221 L HN 0.747 nan 8.230 nan 0.000 0.420 222 T N 0.981 115.596 114.554 0.101 0.000 2.948 222 T HA 0.898 5.246 4.350 -0.002 0.000 0.285 222 T C -0.480 174.263 174.700 0.072 0.000 1.019 222 T CA -0.253 61.861 62.100 0.023 0.000 1.013 222 T CB 1.701 70.555 68.868 -0.024 0.000 1.117 222 T HN 0.898 nan 8.240 nan 0.000 0.533 223 H N -1.744 117.286 119.070 -0.066 0.000 2.849 223 H HA 0.746 5.300 4.556 -0.002 0.000 0.271 223 H C -1.019 174.158 175.328 -0.253 0.000 1.461 223 H CA -1.371 54.620 56.048 -0.096 0.000 1.146 223 H CB 0.825 30.559 29.762 -0.046 0.000 1.834 223 H HN 0.754 nan 8.280 nan 0.000 0.555 224 R N -1.654 118.836 120.500 -0.017 0.000 3.045 224 R HA 0.729 5.067 4.340 -0.002 0.000 0.245 224 R C -0.839 175.544 176.300 0.138 0.000 1.333 224 R CA -0.555 55.452 56.100 -0.156 0.000 1.036 224 R CB 0.393 30.656 30.300 -0.062 0.000 1.340 224 R HN 1.143 nan 8.270 nan 0.000 0.488 225 Q N -1.246 118.659 119.800 0.174 0.000 2.419 225 Q HA 0.126 4.465 4.340 -0.002 0.000 0.316 225 Q C -0.514 175.672 176.000 0.309 0.000 1.434 225 Q CA 1.459 57.385 55.803 0.206 0.000 0.780 225 Q CB -2.845 nan 28.738 nan 0.000 1.083 225 Q HN 1.213 nan 8.270 nan 0.000 0.357 226 T N 0.000 114.780 114.554 0.377 0.000 3.816 226 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 226 T CA 0.000 nan 62.100 nan 0.000 1.349 226 T CB 0.000 nan 68.868 nan 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658