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 1opc_1_A DATA FIRST_RESID 137 DATA SEQUENCE VIAFGKFKLN LGTREMFRED EPMPLTSGEF AVLKALVSHP REPLSRDKLM DATA SEQUENCE NLARGREYSA MERSIDVQIS RLRRMVEEDP AHPRYIQTVW GLGYVFVPD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 137 V C 0.000 176.137 176.094 0.071 0.000 1.182 137 V CA 0.000 62.336 62.300 0.060 0.000 1.235 137 V CB 0.000 31.858 31.823 0.059 0.000 1.184 138 I N 0.906 121.533 120.570 0.094 0.000 2.582 138 I HA 0.822 4.993 4.170 0.001 0.000 0.292 138 I C -1.047 175.166 176.117 0.160 0.000 1.066 138 I CA -0.539 60.842 61.300 0.135 0.000 1.053 138 I CB 1.900 39.977 38.000 0.129 0.000 1.241 138 I HN 0.381 nan 8.210 nan 0.000 0.421 139 A N 7.257 130.186 122.820 0.181 0.000 2.343 139 A HA 0.836 5.156 4.320 0.001 0.000 0.316 139 A C -1.338 176.392 177.584 0.244 0.000 1.104 139 A CA -0.370 51.730 52.037 0.104 0.000 0.768 139 A CB 0.849 19.880 19.000 0.051 0.000 1.213 139 A HN 0.638 nan 8.150 nan 0.000 0.456 140 F N 0.474 120.456 119.950 0.052 0.000 2.608 140 F HA 0.758 5.286 4.527 0.000 0.000 0.309 140 F C 0.668 176.375 175.800 -0.155 0.000 1.103 140 F CA -0.438 57.515 58.000 -0.078 0.000 0.954 140 F CB 0.605 39.483 39.000 -0.202 0.000 1.267 140 F HN 1.549 nan 8.300 nan 0.000 0.444 141 G N 2.827 111.625 108.800 -0.004 0.000 2.672 141 G HA2 -0.380 3.581 3.960 0.001 0.000 0.324 141 G HA3 -0.380 3.581 3.960 0.001 0.000 0.324 141 G C 0.471 175.299 174.900 -0.119 0.000 1.286 141 G CA 0.774 45.933 45.100 0.099 0.000 1.004 141 G HN 0.925 nan 8.290 nan 0.000 0.548 142 K N 0.173 120.374 120.400 -0.331 0.000 2.417 142 K HA 0.370 4.691 4.320 0.001 0.000 0.196 142 K C -0.069 176.044 176.600 -0.812 0.000 1.023 142 K CA -0.055 55.904 56.287 -0.547 0.000 1.122 142 K CB 0.160 32.292 32.500 -0.613 0.000 0.850 142 K HN 0.222 nan 8.250 nan 0.000 0.521 143 F N 1.245 120.944 119.950 -0.419 0.000 2.450 143 F HA 0.368 4.896 4.527 0.000 0.000 0.332 143 F C -0.001 175.513 175.800 -0.476 0.000 1.093 143 F CA -0.975 56.700 58.000 -0.541 0.000 1.003 143 F CB 1.318 39.690 39.000 -1.047 0.000 1.151 143 F HN -0.357 nan 8.300 nan 0.000 0.474 144 K N 3.202 123.576 120.400 -0.043 0.000 2.463 144 K HA 0.633 4.953 4.320 0.001 0.000 0.255 144 K C -1.735 174.938 176.600 0.121 0.000 0.942 144 K CA -0.769 55.544 56.287 0.043 0.000 0.814 144 K CB 2.473 35.047 32.500 0.124 0.000 1.122 144 K HN 0.425 nan 8.250 nan 0.000 0.425 145 L N 2.484 123.773 121.223 0.110 0.000 2.362 145 L HA 0.468 4.809 4.340 0.001 0.000 0.275 145 L C -1.220 175.729 176.870 0.131 0.000 0.998 145 L CA -0.364 54.551 54.840 0.126 0.000 0.820 145 L CB 1.640 43.797 42.059 0.164 0.000 1.270 145 L HN 0.580 nan 8.230 nan 0.000 0.415 146 N N 4.598 123.372 118.700 0.124 0.000 2.457 146 N HA 0.149 4.890 4.740 0.001 0.000 0.250 146 N C 0.432 176.021 175.510 0.133 0.000 0.982 146 N CA -0.379 52.738 53.050 0.112 0.000 0.941 146 N CB 1.258 39.806 38.487 0.101 0.000 1.120 146 N HN 0.691 nan 8.380 nan 0.000 0.505 147 L N 3.819 125.131 121.223 0.147 0.000 2.156 147 L HA 0.136 4.476 4.340 0.001 0.000 0.208 147 L C 2.233 179.234 176.870 0.217 0.000 1.095 147 L CA 1.433 56.408 54.840 0.225 0.000 0.770 147 L CB -0.880 41.242 42.059 0.104 0.000 0.914 147 L HN 0.726 nan 8.230 nan 0.000 0.439 148 G N -1.807 107.057 108.800 0.107 0.000 2.408 148 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 148 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 148 G C 1.465 176.373 174.900 0.014 0.000 1.150 148 G CA 1.265 46.404 45.100 0.064 0.000 0.776 148 G HN 0.458 nan 8.290 nan 0.000 0.542 149 T N -3.965 110.578 114.554 -0.019 0.000 3.023 149 T HA 0.270 4.620 4.350 0.001 0.000 0.253 149 T C 1.217 175.800 174.700 -0.194 0.000 1.038 149 T CA 0.477 62.533 62.100 -0.074 0.000 0.962 149 T CB 0.214 69.066 68.868 -0.027 0.000 1.018 149 T HN 0.274 nan 8.240 nan 0.000 0.521 150 R N 0.996 121.321 120.500 -0.291 0.000 3.531 150 R HA -0.134 4.207 4.340 0.001 0.000 0.280 150 R C -1.317 174.789 176.300 -0.322 0.000 1.130 150 R CA 0.568 56.326 56.100 -0.570 0.000 0.757 150 R CB -1.893 27.821 30.300 -0.976 0.000 1.218 150 R HN 0.675 nan 8.270 nan 0.000 0.454 151 E N 0.652 120.739 120.200 -0.187 0.000 2.174 151 E HA 0.304 4.655 4.350 0.001 0.000 0.282 151 E C -0.210 176.190 176.600 -0.334 0.000 0.992 151 E CA -0.374 55.872 56.400 -0.257 0.000 0.803 151 E CB 1.325 30.977 29.700 -0.079 0.000 1.090 151 E HN 0.202 nan 8.360 nan 0.000 0.396 152 M N 3.407 122.681 119.600 -0.544 0.000 2.535 152 M HA 0.546 5.027 4.480 0.001 0.000 0.314 152 M C -1.943 173.883 176.300 -0.790 0.000 1.153 152 M CA -0.331 54.709 55.300 -0.434 0.000 0.924 152 M CB 1.170 33.673 32.600 -0.162 0.000 1.710 152 M HN 0.353 nan 8.290 nan 0.000 0.451 153 F N 1.989 121.964 119.950 0.041 0.000 2.556 153 F HA 0.586 5.114 4.527 0.001 0.000 0.314 153 F C -0.528 175.269 175.800 -0.006 0.000 1.106 153 F CA -0.616 57.389 58.000 0.007 0.000 0.911 153 F CB 1.931 40.911 39.000 -0.034 0.000 1.190 153 F HN 0.515 nan 8.300 nan 0.000 0.448 154 R N 2.142 122.708 120.500 0.111 0.000 2.265 154 R HA 0.349 4.690 4.340 0.001 0.000 0.328 154 R C -0.258 175.962 176.300 -0.133 0.000 0.969 154 R CA -0.149 55.865 56.100 -0.144 0.000 0.832 154 R CB 0.490 30.746 30.300 -0.074 0.000 1.139 154 R HN 0.845 nan 8.270 nan 0.000 0.457 155 E N 3.536 123.607 120.200 -0.216 0.000 2.360 155 E HA -0.333 4.017 4.350 0.001 0.000 0.238 155 E C -0.759 175.801 176.600 -0.067 0.000 1.186 155 E CA 0.919 57.238 56.400 -0.134 0.000 0.719 155 E CB -0.815 28.812 29.700 -0.121 0.000 1.236 155 E HN 0.906 nan 8.360 nan 0.000 0.386 156 D N -1.670 118.705 120.400 -0.041 0.000 3.059 156 D HA -0.191 4.449 4.640 0.001 0.000 0.213 156 D C -0.247 176.100 176.300 0.078 0.000 1.144 156 D CA 1.724 55.696 54.000 -0.047 0.000 0.975 156 D CB -0.786 39.935 40.800 -0.132 0.000 1.125 156 D HN 0.592 nan 8.370 nan 0.000 0.412 157 E N 1.443 121.732 120.200 0.148 0.000 2.174 157 E HA 0.320 4.671 4.350 0.001 0.000 0.282 157 E C -2.276 174.485 176.600 0.268 0.000 0.992 157 E CA -1.751 54.753 56.400 0.173 0.000 0.803 157 E CB 1.094 30.841 29.700 0.078 0.000 1.090 157 E HN 0.045 nan 8.360 nan 0.000 0.396 158 P HA -0.052 nan 4.420 nan 0.000 0.267 158 P C -0.883 176.385 177.300 -0.055 0.000 1.209 158 P CA 0.328 63.446 63.100 0.030 0.000 0.763 158 P CB 0.548 32.301 31.700 0.089 0.000 0.816 159 M N 6.403 125.908 119.600 -0.159 0.000 2.259 159 M HA 0.452 4.932 4.480 0.001 0.000 0.304 159 M C -2.781 173.453 176.300 -0.110 0.000 1.019 159 M CA -2.583 52.675 55.300 -0.070 0.000 0.922 159 M CB 2.819 35.425 32.600 0.009 0.000 1.600 159 M HN 0.075 nan 8.290 nan 0.000 0.433 160 P HA 0.315 nan 4.420 nan 0.000 0.277 160 P C -1.569 175.701 177.300 -0.051 0.000 1.240 160 P CA -0.562 62.491 63.100 -0.078 0.000 0.798 160 P CB 1.025 32.694 31.700 -0.052 0.000 0.979 161 L N 2.381 123.573 121.223 -0.052 0.000 2.377 161 L HA 0.267 4.608 4.340 0.001 0.000 0.270 161 L C 0.897 177.766 176.870 -0.003 0.000 0.991 161 L CA -0.300 54.538 54.840 -0.004 0.000 0.851 161 L CB 0.587 42.678 42.059 0.053 0.000 1.218 161 L HN 0.561 nan 8.230 nan 0.000 0.420 162 T N -0.366 114.192 114.554 0.007 0.000 2.785 162 T HA 0.012 4.363 4.350 0.001 0.000 0.341 162 T C 1.503 176.226 174.700 0.037 0.000 1.093 162 T CA 0.352 62.459 62.100 0.012 0.000 1.103 162 T CB 0.332 69.202 68.868 0.003 0.000 1.011 162 T HN 0.684 nan 8.240 nan 0.000 0.549 163 S N 1.494 117.209 115.700 0.025 0.000 2.359 163 S HA -0.063 4.407 4.470 0.001 0.000 0.224 163 S C 2.321 176.932 174.600 0.019 0.000 1.035 163 S CA 1.079 59.305 58.200 0.043 0.000 1.018 163 S CB -1.515 61.693 63.200 0.013 0.000 0.876 163 S HN 1.102 nan 8.310 nan 0.000 0.448 164 G N 1.225 109.980 108.800 -0.076 0.000 2.408 164 G HA2 -0.014 3.947 3.960 0.001 0.000 0.215 164 G HA3 -0.014 3.947 3.960 0.001 0.000 0.215 164 G C 1.334 176.191 174.900 -0.072 0.000 1.156 164 G CA 0.523 45.557 45.100 -0.110 0.000 0.793 164 G HN 0.616 nan 8.290 nan 0.000 0.535 165 E N -0.276 119.901 120.200 -0.038 0.000 2.058 165 E HA -0.157 4.194 4.350 0.001 0.000 0.194 165 E C 2.040 178.633 176.600 -0.011 0.000 0.997 165 E CA 1.045 57.426 56.400 -0.031 0.000 0.801 165 E CB -0.269 29.425 29.700 -0.010 0.000 0.746 165 E HN 0.403 nan 8.360 nan 0.000 0.450 166 F N 1.442 121.342 119.950 -0.085 0.000 2.095 166 F HA -0.203 4.325 4.527 0.001 0.000 0.298 166 F C 2.191 177.945 175.800 -0.076 0.000 1.104 166 F CA 1.479 59.432 58.000 -0.077 0.000 1.232 166 F CB -0.565 38.396 39.000 -0.065 0.000 0.987 166 F HN -0.037 nan 8.300 nan 0.000 0.475 167 A N -0.149 122.583 122.820 -0.147 0.000 1.883 167 A HA -0.187 4.134 4.320 0.001 0.000 0.217 167 A C 2.405 179.829 177.584 -0.268 0.000 1.186 167 A CA 2.139 54.029 52.037 -0.245 0.000 0.624 167 A CB -1.632 17.306 19.000 -0.103 0.000 0.822 167 A HN 0.406 nan 8.150 nan 0.000 0.444 168 V N -0.532 119.264 119.914 -0.198 0.000 2.307 168 V HA -0.177 3.943 4.120 0.001 0.000 0.245 168 V C 2.317 178.282 176.094 -0.215 0.000 1.045 168 V CA 2.384 64.576 62.300 -0.180 0.000 1.024 168 V CB -0.421 31.308 31.823 -0.156 0.000 0.651 168 V HN 0.504 nan 8.190 nan 0.000 0.449 169 L N 0.781 121.858 121.223 -0.242 0.000 2.046 169 L HA -0.156 4.185 4.340 0.001 0.000 0.208 169 L C 2.523 179.181 176.870 -0.353 0.000 1.077 169 L CA 2.694 57.372 54.840 -0.270 0.000 0.747 169 L CB -0.946 40.994 42.059 -0.197 0.000 0.896 169 L HN 0.440 nan 8.230 nan 0.000 0.432 170 K N -0.829 119.273 120.400 -0.496 0.000 2.097 170 K HA -0.155 4.166 4.320 0.001 0.000 0.206 170 K C 1.951 178.393 176.600 -0.264 0.000 1.049 170 K CA 1.225 57.222 56.287 -0.483 0.000 0.933 170 K CB -0.173 31.859 32.500 -0.781 0.000 0.717 170 K HN 0.430 nan 8.250 nan 0.000 0.442 171 A N 1.258 123.959 122.820 -0.199 0.000 1.898 171 A HA -0.101 4.220 4.320 0.001 0.000 0.216 171 A C 2.085 179.706 177.584 0.063 0.000 1.181 171 A CA 1.180 53.198 52.037 -0.032 0.000 0.620 171 A CB -0.567 18.378 19.000 -0.092 0.000 0.819 171 A HN 0.296 nan 8.150 nan 0.000 0.442 172 L N -0.116 121.067 121.223 -0.066 0.000 1.970 172 L HA -0.195 4.145 4.340 0.001 0.000 0.212 172 L C 2.697 179.516 176.870 -0.084 0.000 1.071 172 L CA 1.883 56.704 54.840 -0.033 0.000 0.751 172 L CB -0.635 41.383 42.059 -0.068 0.000 0.889 172 L HN 0.453 nan 8.230 nan 0.000 0.432 173 V N -5.329 114.344 119.914 -0.402 0.000 2.871 173 V HA -0.064 4.057 4.120 0.001 0.000 0.256 173 V C 2.085 178.003 176.094 -0.292 0.000 1.082 173 V CA 1.576 63.431 62.300 -0.741 0.000 1.105 173 V CB -0.108 31.107 31.823 -1.014 0.000 0.713 173 V HN 0.306 nan 8.190 nan 0.000 0.473 174 S N 0.012 115.585 115.700 -0.213 0.000 2.561 174 S HA 0.053 4.523 4.470 0.001 0.000 0.225 174 S C 0.479 174.800 174.600 -0.465 0.000 0.977 174 S CA 0.683 58.720 58.200 -0.271 0.000 0.926 174 S CB -0.458 62.572 63.200 -0.284 0.000 0.769 174 S HN 0.910 nan 8.310 nan 0.000 0.533 175 H N 0.808 119.864 119.070 -0.022 0.000 2.355 175 H HA 0.283 4.840 4.556 0.001 0.000 0.232 175 H C -2.762 172.612 175.328 0.075 0.000 1.422 175 H CA -2.047 54.013 56.048 0.019 0.000 1.261 175 H CB 0.155 29.919 29.762 0.003 0.000 1.595 175 H HN 0.163 nan 8.280 nan 0.000 0.529 176 P HA -0.024 nan 4.420 nan 0.000 0.267 176 P C 0.306 177.682 177.300 0.127 0.000 1.205 176 P CA 0.172 63.417 63.100 0.241 0.000 0.765 176 P CB 0.897 32.740 31.700 0.238 0.000 0.828 177 R N -0.000 120.549 120.500 0.082 0.000 3.953 177 R HA -0.169 4.172 4.340 0.001 0.000 0.340 177 R C -0.468 175.856 176.300 0.040 0.000 1.195 177 R CA 1.058 57.172 56.100 0.025 0.000 0.929 177 R CB -1.447 28.855 30.300 0.002 0.000 1.402 177 R HN 0.676 nan 8.270 nan 0.000 0.540 178 E N 1.647 121.893 120.200 0.076 0.000 2.081 178 E HA 0.250 4.601 4.350 0.001 0.000 0.276 178 E C -2.361 174.259 176.600 0.034 0.000 0.950 178 E CA -2.107 54.326 56.400 0.056 0.000 0.776 178 E CB 1.053 30.804 29.700 0.085 0.000 1.094 178 E HN 0.000 nan 8.360 nan 0.000 0.402 179 P HA 0.005 nan 4.420 nan 0.000 0.264 179 P C -0.787 176.500 177.300 -0.022 0.000 1.193 179 P CA 0.295 63.387 63.100 -0.013 0.000 0.763 179 P CB 0.520 32.198 31.700 -0.037 0.000 0.810 180 L N 2.199 123.413 121.223 -0.016 0.000 2.356 180 L HA 0.360 4.700 4.340 0.001 0.000 0.277 180 L C 0.855 177.715 176.870 -0.016 0.000 0.996 180 L CA -0.746 54.074 54.840 -0.034 0.000 0.822 180 L CB 1.903 43.931 42.059 -0.052 0.000 1.256 180 L HN 0.370 nan 8.230 nan 0.000 0.413 181 S N 2.052 117.734 115.700 -0.030 0.000 2.608 181 S HA 0.260 4.730 4.470 0.001 0.000 0.261 181 S C 1.079 175.686 174.600 0.012 0.000 1.314 181 S CA -0.453 57.733 58.200 -0.022 0.000 0.992 181 S CB 1.129 64.314 63.200 -0.025 0.000 0.935 181 S HN 0.651 nan 8.310 nan 0.000 0.564 182 R N 0.539 121.057 120.500 0.030 0.000 2.091 182 R HA -0.100 4.241 4.340 0.001 0.000 0.238 182 R C 1.684 177.993 176.300 0.016 0.000 1.136 182 R CA 2.059 58.191 56.100 0.053 0.000 0.959 182 R CB -0.564 29.776 30.300 0.066 0.000 0.856 182 R HN 0.682 nan 8.270 nan 0.000 0.437 183 D N 0.205 120.605 120.400 0.001 0.000 2.104 183 D HA -0.194 4.447 4.640 0.001 0.000 0.194 183 D C 1.727 178.013 176.300 -0.023 0.000 0.994 183 D CA 1.319 55.313 54.000 -0.010 0.000 0.830 183 D CB -0.125 40.668 40.800 -0.011 0.000 0.959 183 D HN 0.060 nan 8.370 nan 0.000 0.452 184 K N 0.326 120.706 120.400 -0.034 0.000 2.148 184 K HA -0.034 4.287 4.320 0.001 0.000 0.204 184 K C 2.154 178.708 176.600 -0.075 0.000 1.050 184 K CA 0.622 56.873 56.287 -0.060 0.000 0.942 184 K CB -0.233 32.221 32.500 -0.076 0.000 0.724 184 K HN 0.088 nan 8.250 nan 0.000 0.446 185 L N -0.120 121.072 121.223 -0.053 0.000 2.027 185 L HA -0.154 4.186 4.340 0.001 0.000 0.206 185 L C 2.502 179.339 176.870 -0.055 0.000 1.074 185 L CA 0.909 55.715 54.840 -0.057 0.000 0.745 185 L CB -0.373 41.673 42.059 -0.021 0.000 0.898 185 L HN 0.281 nan 8.230 nan 0.000 0.433 186 M N -0.254 119.324 119.600 -0.037 0.000 2.073 186 M HA -0.252 4.229 4.480 0.001 0.000 0.258 186 M C 2.134 178.411 176.300 -0.038 0.000 1.070 186 M CA 1.824 57.102 55.300 -0.036 0.000 1.103 186 M CB -1.412 31.175 32.600 -0.022 0.000 1.321 186 M HN 0.289 nan 8.290 nan 0.000 0.405 187 N N 0.578 119.256 118.700 -0.036 0.000 2.043 187 N HA -0.112 4.628 4.740 0.001 0.000 0.193 187 N C 1.844 177.332 175.510 -0.038 0.000 1.037 187 N CA 1.274 54.304 53.050 -0.033 0.000 0.851 187 N CB -0.621 37.846 38.487 -0.034 0.000 1.027 187 N HN 0.348 nan 8.380 nan 0.000 0.422 188 L N 0.387 121.576 121.223 -0.056 0.000 2.141 188 L HA -0.059 4.282 4.340 0.001 0.000 0.209 188 L C 2.224 179.062 176.870 -0.053 0.000 1.094 188 L CA 0.890 55.697 54.840 -0.055 0.000 0.763 188 L CB -0.434 41.569 42.059 -0.094 0.000 0.908 188 L HN 0.124 nan 8.230 nan 0.000 0.437 189 A N -0.061 122.719 122.820 -0.066 0.000 2.076 189 A HA -0.138 4.183 4.320 0.001 0.000 0.220 189 A C 1.236 178.792 177.584 -0.047 0.000 1.160 189 A CA 0.594 52.587 52.037 -0.073 0.000 0.653 189 A CB -0.490 18.462 19.000 -0.081 0.000 0.801 189 A HN 0.301 nan 8.150 nan 0.000 0.455 190 R N 0.184 120.666 120.500 -0.030 0.000 2.446 190 R HA 0.314 4.655 4.340 0.001 0.000 0.314 190 R C 0.652 176.953 176.300 0.002 0.000 1.003 190 R CA 0.383 56.476 56.100 -0.012 0.000 1.018 190 R CB 0.257 30.554 30.300 -0.006 0.000 0.945 190 R HN 0.414 nan 8.270 nan 0.000 0.419 191 G N 1.066 109.876 108.800 0.015 0.000 3.175 191 G HA2 0.195 4.155 3.960 0.001 0.000 0.255 191 G HA3 0.195 4.155 3.960 0.001 0.000 0.255 191 G C 0.105 175.027 174.900 0.036 0.000 1.352 191 G CA -0.718 44.401 45.100 0.032 0.000 1.037 191 G HN 0.442 nan 8.290 nan 0.000 0.556 192 R N 0.263 120.787 120.500 0.041 0.000 2.346 192 R HA 0.116 4.457 4.340 0.001 0.000 0.225 192 R C 0.338 176.668 176.300 0.051 0.000 0.987 192 R CA 0.321 56.445 56.100 0.040 0.000 1.106 192 R CB -0.490 29.830 30.300 0.033 0.000 1.090 192 R HN 0.771 nan 8.270 nan 0.000 0.502 193 E N -1.465 118.775 120.200 0.065 0.000 2.445 193 E HA 0.104 4.455 4.350 0.001 0.000 0.273 193 E C -1.126 175.554 176.600 0.134 0.000 0.961 193 E CA -1.084 55.373 56.400 0.095 0.000 0.807 193 E CB 0.524 30.278 29.700 0.091 0.000 1.362 193 E HN -0.060 nan 8.360 nan 0.000 0.453 194 Y N 1.981 122.290 120.300 0.014 0.000 2.834 194 Y HA 0.016 4.566 4.550 0.001 0.000 0.355 194 Y C 0.018 175.930 175.900 0.019 0.000 1.287 194 Y CA 1.161 59.269 58.100 0.013 0.000 1.647 194 Y CB -0.031 38.434 38.460 0.009 0.000 1.221 194 Y HN 0.699 nan 8.280 nan 0.000 0.519 195 S N 3.232 118.819 115.700 -0.189 0.000 4.736 195 S HA 0.222 4.693 4.470 0.001 0.000 0.170 195 S C 1.742 176.213 174.600 -0.214 0.000 1.074 195 S CA 0.027 58.120 58.200 -0.178 0.000 1.250 195 S CB -0.537 62.635 63.200 -0.046 0.000 1.772 195 S HN 0.529 nan 8.310 nan 0.000 0.633 196 A N 1.620 124.365 122.820 -0.124 0.000 1.972 196 A HA 0.245 4.566 4.320 0.001 0.000 0.219 196 A C 1.997 179.514 177.584 -0.112 0.000 1.169 196 A CA 1.445 53.423 52.037 -0.099 0.000 0.635 196 A CB -0.868 18.101 19.000 -0.051 0.000 0.810 196 A HN 0.569 nan 8.150 nan 0.000 0.446 197 M N -1.138 118.386 119.600 -0.127 0.000 2.383 197 M HA 0.097 4.578 4.480 0.001 0.000 0.247 197 M C 1.590 177.817 176.300 -0.122 0.000 1.117 197 M CA 0.213 55.479 55.300 -0.056 0.000 0.995 197 M CB 0.200 32.836 32.600 0.059 0.000 1.480 197 M HN 0.615 nan 8.290 nan 0.000 0.485 198 E N 1.777 121.724 120.200 -0.422 0.000 2.017 198 E HA -0.087 4.264 4.350 0.001 0.000 0.193 198 E C 0.542 177.071 176.600 -0.118 0.000 0.997 198 E CA 1.152 57.267 56.400 -0.474 0.000 0.804 198 E CB 0.577 29.894 29.700 -0.638 0.000 0.757 198 E HN 0.407 nan 8.360 nan 0.000 0.448 199 R N -0.485 119.951 120.500 -0.106 0.000 2.817 199 R HA 0.232 4.573 4.340 0.001 0.000 0.268 199 R C -0.756 175.517 176.300 -0.045 0.000 1.027 199 R CA -0.289 55.783 56.100 -0.047 0.000 0.928 199 R CB 1.700 31.974 30.300 -0.042 0.000 1.228 199 R HN 0.121 nan 8.270 nan 0.000 0.469 200 S N 0.650 116.336 115.700 -0.023 0.000 2.566 200 S HA 0.022 4.492 4.470 0.001 0.000 0.280 200 S C 1.461 176.042 174.600 -0.031 0.000 1.343 200 S CA -0.477 57.713 58.200 -0.016 0.000 1.036 200 S CB 0.387 63.588 63.200 0.001 0.000 0.866 200 S HN 0.481 nan 8.310 nan 0.000 0.526 201 I N 1.781 122.338 120.570 -0.022 0.000 2.226 201 I HA -0.130 4.041 4.170 0.001 0.000 0.245 201 I C 2.072 178.150 176.117 -0.065 0.000 1.100 201 I CA 1.368 62.644 61.300 -0.041 0.000 1.374 201 I CB -1.517 36.483 38.000 -0.001 0.000 1.057 201 I HN 0.742 nan 8.210 nan 0.000 0.413 202 D N 0.518 120.917 120.400 -0.002 0.000 2.144 202 D HA -0.112 4.528 4.640 0.001 0.000 0.199 202 D C 2.385 178.654 176.300 -0.051 0.000 0.984 202 D CA 0.987 54.990 54.000 0.004 0.000 0.834 202 D CB 0.091 40.950 40.800 0.099 0.000 0.955 202 D HN 0.173 nan 8.370 nan 0.000 0.465 203 V N 1.550 121.443 119.914 -0.035 0.000 2.427 203 V HA -0.203 3.918 4.120 0.001 0.000 0.248 203 V C 2.535 178.588 176.094 -0.068 0.000 1.051 203 V CA 1.313 63.590 62.300 -0.039 0.000 1.048 203 V CB -0.294 31.516 31.823 -0.021 0.000 0.666 203 V HN 0.122 nan 8.190 nan 0.000 0.456 204 Q N -0.551 119.194 119.800 -0.091 0.000 2.050 204 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 204 Q C 2.332 178.240 176.000 -0.154 0.000 0.980 204 Q CA 1.438 57.174 55.803 -0.111 0.000 0.840 204 Q CB -0.410 28.257 28.738 -0.119 0.000 0.898 204 Q HN 0.452 nan 8.270 nan 0.000 0.424 205 I N 0.463 120.891 120.570 -0.236 0.000 2.208 205 I HA -0.220 3.951 4.170 0.001 0.000 0.245 205 I C 2.427 178.418 176.117 -0.209 0.000 1.097 205 I CA 1.154 62.251 61.300 -0.339 0.000 1.363 205 I CB -1.229 36.340 38.000 -0.718 0.000 1.051 205 I HN 0.157 nan 8.210 nan 0.000 0.413 206 S N 0.647 116.260 115.700 -0.144 0.000 2.356 206 S HA -0.181 4.290 4.470 0.001 0.000 0.223 206 S C 2.188 176.755 174.600 -0.055 0.000 1.032 206 S CA 1.279 59.435 58.200 -0.072 0.000 1.005 206 S CB -0.067 63.111 63.200 -0.037 0.000 0.867 206 S HN 0.371 nan 8.310 nan 0.000 0.449 207 R N 0.483 120.948 120.500 -0.057 0.000 2.091 207 R HA 0.007 4.348 4.340 0.001 0.000 0.238 207 R C 2.403 178.674 176.300 -0.050 0.000 1.136 207 R CA 1.630 57.705 56.100 -0.042 0.000 0.959 207 R CB -0.578 29.698 30.300 -0.039 0.000 0.856 207 R HN 0.398 nan 8.270 nan 0.000 0.437 208 L N 0.210 121.387 121.223 -0.076 0.000 2.083 208 L HA -0.176 4.165 4.340 0.001 0.000 0.209 208 L C 2.577 179.407 176.870 -0.068 0.000 1.083 208 L CA 1.416 56.205 54.840 -0.084 0.000 0.752 208 L CB -0.340 41.650 42.059 -0.115 0.000 0.899 208 L HN 0.182 nan 8.230 nan 0.000 0.433 209 R N -0.434 120.032 120.500 -0.057 0.000 2.075 209 R HA -0.086 4.255 4.340 0.001 0.000 0.232 209 R C 2.401 178.709 176.300 0.013 0.000 1.126 209 R CA 1.002 57.092 56.100 -0.017 0.000 0.963 209 R CB -0.148 30.139 30.300 -0.022 0.000 0.858 209 R HN 0.300 nan 8.270 nan 0.000 0.435 210 R N -0.005 120.499 120.500 0.007 0.000 2.189 210 R HA -0.018 4.323 4.340 0.001 0.000 0.223 210 R C 2.098 178.422 176.300 0.040 0.000 1.092 210 R CA 1.085 57.202 56.100 0.028 0.000 0.989 210 R CB -0.074 30.237 30.300 0.019 0.000 0.876 210 R HN 0.285 nan 8.270 nan 0.000 0.457 211 M N -0.073 119.535 119.600 0.013 0.000 2.193 211 M HA -0.087 4.394 4.480 0.001 0.000 0.265 211 M C 2.183 178.481 176.300 -0.004 0.000 1.071 211 M CA 1.364 56.669 55.300 0.008 0.000 1.140 211 M CB 0.103 32.680 32.600 -0.038 0.000 1.369 211 M HN 0.051 nan 8.290 nan 0.000 0.423 212 V N -3.879 115.986 119.914 -0.080 0.000 3.645 212 V HA 0.245 4.366 4.120 0.001 0.000 0.275 212 V C 0.259 176.484 176.094 0.219 0.000 1.356 212 V CA -0.029 62.138 62.300 -0.222 0.000 1.051 212 V CB 0.000 31.569 31.823 -0.423 0.000 0.828 212 V HN 0.085 nan 8.190 nan 0.000 0.441 213 E N 1.234 121.555 120.200 0.203 0.000 2.183 213 E HA 0.380 4.731 4.350 0.001 0.000 0.271 213 E C 0.426 177.146 176.600 0.200 0.000 0.919 213 E CA -0.472 56.063 56.400 0.225 0.000 0.781 213 E CB 1.942 31.723 29.700 0.134 0.000 1.140 213 E HN 0.244 nan 8.360 nan 0.000 0.402 214 E N 0.857 121.174 120.200 0.195 0.000 2.110 214 E HA -0.141 4.209 4.350 0.001 0.000 0.193 214 E C 0.134 176.800 176.600 0.110 0.000 0.988 214 E CA 1.252 57.736 56.400 0.141 0.000 0.804 214 E CB 0.222 29.993 29.700 0.118 0.000 0.745 214 E HN 0.317 nan 8.360 nan 0.000 0.458 215 D N -0.903 119.563 120.400 0.110 0.000 2.476 215 D HA 0.172 4.812 4.640 0.001 0.000 0.251 215 D C -2.228 174.133 176.300 0.101 0.000 1.291 215 D CA -2.409 51.659 54.000 0.113 0.000 0.939 215 D CB 1.758 42.647 40.800 0.147 0.000 1.221 215 D HN -0.310 nan 8.370 nan 0.000 0.567 216 P HA -0.041 nan 4.420 nan 0.000 0.219 216 P C 0.987 178.294 177.300 0.012 0.000 1.146 216 P CA 0.918 64.044 63.100 0.043 0.000 0.808 216 P CB 0.324 32.046 31.700 0.036 0.000 0.779 217 A N -1.341 121.485 122.820 0.010 0.000 2.014 217 A HA -0.130 4.191 4.320 0.001 0.000 0.218 217 A C 0.468 177.844 177.584 -0.347 0.000 1.163 217 A CA 1.296 53.266 52.037 -0.111 0.000 0.652 217 A CB -1.081 17.881 19.000 -0.064 0.000 0.808 217 A HN 0.276 nan 8.150 nan 0.000 0.449 218 H N -0.583 118.495 119.070 0.014 0.000 2.380 218 H HA 0.290 4.848 4.556 0.003 0.000 0.231 218 H C -2.786 172.526 175.328 -0.027 0.000 1.415 218 H CA -1.691 54.354 56.048 -0.005 0.000 1.433 218 H CB 0.446 30.206 29.762 -0.002 0.000 1.544 218 H HN 0.287 nan 8.280 nan 0.000 0.503 219 P HA 0.076 nan 4.420 nan 0.000 0.275 219 P C 0.684 177.940 177.300 -0.073 0.000 1.227 219 P CA -0.357 62.737 63.100 -0.009 0.000 0.781 219 P CB 2.476 34.166 31.700 -0.017 0.000 0.906 220 R N 2.743 123.153 120.500 -0.150 0.000 2.087 220 R HA 0.007 4.348 4.340 0.001 0.000 0.216 220 R C 1.557 177.578 176.300 -0.465 0.000 1.114 220 R CA 1.666 57.544 56.100 -0.369 0.000 1.002 220 R CB -1.038 28.887 30.300 -0.625 0.000 0.903 220 R HN 0.386 nan 8.270 nan 0.000 0.445 221 Y N -0.383 119.888 120.300 -0.047 0.000 2.343 221 Y HA 0.352 4.903 4.550 0.002 0.000 0.294 221 Y C 0.553 176.372 175.900 -0.134 0.000 1.122 221 Y CA 0.250 58.258 58.100 -0.153 0.000 1.173 221 Y CB 0.360 38.796 38.460 -0.040 0.000 1.077 221 Y HN -0.125 nan 8.280 nan 0.000 0.542 222 I N 1.859 122.475 120.570 0.076 0.000 2.377 222 I HA 0.184 4.354 4.170 0.001 0.000 0.282 222 I C -0.590 175.534 176.117 0.012 0.000 1.091 222 I CA -0.231 61.096 61.300 0.044 0.000 1.207 222 I CB 0.188 38.195 38.000 0.011 0.000 1.429 222 I HN 0.078 nan 8.210 nan 0.000 0.491 223 Q N 3.184 122.976 119.800 -0.014 0.000 2.205 223 Q HA 0.466 4.807 4.340 0.001 0.000 0.249 223 Q C -0.299 175.670 176.000 -0.053 0.000 0.948 223 Q CA -0.601 55.160 55.803 -0.070 0.000 0.895 223 Q CB 2.289 30.950 28.738 -0.129 0.000 1.249 223 Q HN 0.390 nan 8.270 nan 0.000 0.458 224 T N 1.037 115.460 114.554 -0.219 0.000 2.829 224 T HA 0.386 4.737 4.350 0.001 0.000 0.282 224 T C -0.660 173.715 174.700 -0.541 0.000 0.990 224 T CA -0.478 61.372 62.100 -0.417 0.000 1.028 224 T CB 0.879 69.369 68.868 -0.630 0.000 0.951 224 T HN 0.228 nan 8.240 nan 0.000 0.460 225 V N 3.839 123.494 119.914 -0.431 0.000 2.350 225 V HA 0.314 4.435 4.120 0.001 0.000 0.285 225 V C -0.357 175.633 176.094 -0.174 0.000 1.014 225 V CA -1.304 60.815 62.300 -0.302 0.000 0.831 225 V CB 0.785 32.510 31.823 -0.164 0.000 1.000 225 V HN 0.888 nan 8.190 nan 0.000 0.433 226 W N 3.716 124.960 121.300 -0.092 0.000 2.223 226 W HA 0.452 5.112 4.660 -0.001 0.000 0.334 226 W C 1.408 177.876 176.519 -0.085 0.000 1.334 226 W CA 0.880 58.171 57.345 -0.090 0.000 1.246 226 W CB 0.686 30.108 29.460 -0.064 0.000 1.184 226 W HN 0.931 nan 8.180 nan 0.000 0.563 227 G N 0.881 109.799 108.800 0.196 0.000 2.213 227 G HA2 -0.323 3.638 3.960 0.001 0.000 0.236 227 G HA3 -0.323 3.638 3.960 0.001 0.000 0.236 227 G C 0.071 174.984 174.900 0.021 0.000 0.991 227 G CA 0.405 45.550 45.100 0.076 0.000 0.629 227 G HN 0.463 nan 8.290 nan 0.000 0.517 228 L N -1.058 120.158 121.223 -0.011 0.000 3.327 228 L HA 0.792 5.133 4.340 0.001 0.000 0.168 228 L C 1.697 178.499 176.870 -0.113 0.000 1.196 228 L CA 1.989 56.798 54.840 -0.052 0.000 0.848 228 L CB -0.060 41.970 42.059 -0.050 0.000 1.459 228 L HN 1.030 nan 8.230 nan 0.000 0.574 229 G N -2.738 105.929 108.800 -0.222 0.000 2.552 229 G HA2 0.229 4.190 3.960 0.001 0.000 0.137 229 G HA3 0.229 4.190 3.960 0.001 0.000 0.137 229 G C -1.937 172.645 174.900 -0.529 0.000 1.135 229 G CA -0.414 44.488 45.100 -0.330 0.000 1.047 229 G HN -0.118 nan 8.290 nan 0.000 0.501 230 Y N -1.530 118.733 120.300 -0.062 0.000 2.576 230 Y HA 0.780 5.331 4.550 0.001 0.000 0.346 230 Y C -0.231 175.634 175.900 -0.057 0.000 1.018 230 Y CA -0.847 57.208 58.100 -0.075 0.000 1.050 230 Y CB 2.528 40.950 38.460 -0.063 0.000 1.280 230 Y HN 0.595 nan 8.280 nan 0.000 0.474 231 V N 2.925 122.907 119.914 0.114 0.000 2.851 231 V HA 0.475 4.596 4.120 0.001 0.000 0.307 231 V C -1.780 174.367 176.094 0.088 0.000 1.129 231 V CA -0.968 61.373 62.300 0.068 0.000 0.932 231 V CB 1.753 33.575 31.823 -0.002 0.000 1.024 231 V HN 0.595 nan 8.190 nan 0.000 0.426 232 F N 6.906 126.834 119.950 -0.036 0.000 2.420 232 F HA 0.681 5.209 4.527 0.002 0.000 0.352 232 F C -0.307 175.470 175.800 -0.039 0.000 1.108 232 F CA -0.181 57.777 58.000 -0.070 0.000 1.162 232 F CB 1.304 40.232 39.000 -0.120 0.000 1.118 232 F HN 0.303 nan 8.300 nan 0.000 0.510 233 V N 8.739 128.188 119.914 -0.775 0.000 2.350 233 V HA 0.342 4.463 4.120 0.001 0.000 0.285 233 V C -2.056 173.553 176.094 -0.808 0.000 1.014 233 V CA -1.815 60.129 62.300 -0.594 0.000 0.831 233 V CB 0.901 32.535 31.823 -0.315 0.000 1.000 233 V HN 0.656 nan 8.190 nan 0.000 0.433 234 P HA 0.502 nan 4.420 nan 0.000 0.274 234 P C -0.614 176.699 177.300 0.022 0.000 1.260 234 P CA 0.134 63.039 63.100 -0.325 0.000 0.793 234 P CB 0.614 32.316 31.700 0.002 0.000 1.048 235 D N 0.000 120.526 120.400 0.210 0.000 6.856 235 D HA 0.000 4.641 4.640 0.001 0.000 0.175 235 D CA 0.000 54.145 54.000 0.243 0.000 0.868 235 D CB 0.000 40.887 40.800 0.145 0.000 0.688 235 D HN 0.000 nan 8.370 nan 0.000 0.683