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 3mew_1_A DATA FIRST_RESID 129 DATA SEQUENCE TLPLWIGKPG DKPPPLCGAI PASGDYVARP GDKVAARVKA VXXDEQWILA DATA SEQUENCE EVVSYSHATN KYEVDDIDEE GKERHTLSRR RVIPLPQWKA NPETDPEALF DATA SEQUENCE QKEQLVLALY PQTTCFYRAL IHAPPQRPQD DYSVLFEDTS YADGYSPPLN DATA SEQUENCE VAQRYVVAC 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 T HA 0.000 nan 4.350 nan 0.000 0.228 129 T C 0.000 174.693 174.700 -0.011 0.000 1.109 129 T CA 0.000 62.101 62.100 0.001 0.000 1.349 129 T CB 0.000 68.879 68.868 0.018 0.000 0.612 130 L N 4.048 125.262 121.223 -0.015 0.000 2.312 130 L HA 0.523 4.869 4.340 0.010 0.000 0.281 130 L C -1.695 175.203 176.870 0.046 0.000 1.070 130 L CA -1.959 52.876 54.840 -0.008 0.000 0.805 130 L CB 1.428 43.482 42.059 -0.009 0.000 1.174 130 L HN 0.556 nan 8.230 nan 0.000 0.434 131 P HA 0.132 nan 4.420 nan 0.000 0.275 131 P C -0.561 176.889 177.300 0.251 0.000 1.228 131 P CA -0.446 62.740 63.100 0.144 0.000 0.786 131 P CB 0.807 32.614 31.700 0.177 0.000 0.927 132 L N 2.448 123.788 121.223 0.195 0.000 2.499 132 L HA 0.056 4.402 4.340 0.010 0.000 0.273 132 L C 1.139 178.181 176.870 0.285 0.000 1.195 132 L CA -0.187 54.773 54.840 0.199 0.000 0.882 132 L CB 0.095 42.205 42.059 0.084 0.000 1.133 132 L HN 0.483 nan 8.230 nan 0.000 0.483 133 W N 6.494 127.832 121.300 0.063 0.000 2.216 133 W HA 0.367 5.030 4.660 0.004 0.000 0.326 133 W C -1.070 175.360 176.519 -0.149 0.000 1.319 133 W CA -0.644 56.578 57.345 -0.206 0.000 1.213 133 W CB 0.641 29.862 29.460 -0.398 0.000 1.171 133 W HN 0.345 nan 8.180 nan 0.000 0.557 134 I N 6.999 126.937 120.570 -1.055 0.000 2.493 134 I HA 0.255 4.431 4.170 0.010 0.000 0.279 134 I C 0.640 175.909 176.117 -1.414 0.000 1.045 134 I CA -0.611 60.134 61.300 -0.926 0.000 1.106 134 I CB 1.008 38.739 38.000 -0.447 0.000 1.216 134 I HN 0.442 nan 8.210 nan 0.000 0.459 135 G N 4.777 112.771 108.800 -1.344 0.000 2.451 135 G HA2 0.501 4.467 3.960 0.010 0.000 0.303 135 G HA3 0.501 4.467 3.960 0.010 0.000 0.303 135 G C -0.379 174.296 174.900 -0.375 0.000 1.166 135 G CA -0.498 44.091 45.100 -0.852 0.000 0.884 135 G HN 0.452 nan 8.290 nan 0.000 0.514 136 K N 0.722 120.988 120.400 -0.222 0.000 2.127 136 K HA 0.295 4.621 4.320 0.010 0.000 0.240 136 K C -2.242 174.320 176.600 -0.064 0.000 1.024 136 K CA -1.312 54.899 56.287 -0.126 0.000 0.918 136 K CB 0.599 33.044 32.500 -0.091 0.000 1.108 136 K HN 0.208 nan 8.250 nan 0.000 0.485 137 P HA -0.079 nan 4.420 nan 0.000 0.260 137 P C 0.263 177.556 177.300 -0.011 0.000 1.172 137 P CA 1.135 64.218 63.100 -0.028 0.000 0.760 137 P CB 0.220 31.903 31.700 -0.028 0.000 0.773 138 G N 2.011 110.810 108.800 -0.002 0.000 2.179 138 G HA2 -0.203 3.762 3.960 0.010 0.000 0.260 138 G HA3 -0.203 3.762 3.960 0.010 0.000 0.260 138 G C -0.156 174.756 174.900 0.020 0.000 0.977 138 G CA -0.300 44.804 45.100 0.005 0.000 0.641 138 G HN 0.516 nan 8.290 nan 0.000 0.533 139 D N 1.170 121.595 120.400 0.042 0.000 2.280 139 D HA 0.406 5.052 4.640 0.010 0.000 0.243 139 D C 0.764 177.123 176.300 0.097 0.000 1.129 139 D CA -0.071 53.985 54.000 0.093 0.000 0.848 139 D CB 0.869 41.780 40.800 0.185 0.000 1.107 139 D HN 0.326 nan 8.370 nan 0.000 0.471 140 K N 2.887 123.306 120.400 0.032 0.000 2.355 140 K HA 0.192 4.517 4.320 0.010 0.000 0.270 140 K C -2.204 174.338 176.600 -0.097 0.000 1.003 140 K CA -1.271 54.999 56.287 -0.028 0.000 0.957 140 K CB 0.162 32.617 32.500 -0.076 0.000 0.939 140 K HN 0.153 nan 8.250 nan 0.000 0.482 141 P HA 0.013 nan 4.420 nan 0.000 0.264 141 P C -2.403 174.525 177.300 -0.619 0.000 1.193 141 P CA -0.785 62.027 63.100 -0.479 0.000 0.763 141 P CB 0.034 31.558 31.700 -0.294 0.000 0.810 142 P HA 0.335 nan 4.420 nan 0.000 0.278 142 P C -2.712 174.348 177.300 -0.400 0.000 1.266 142 P CA -2.484 60.208 63.100 -0.681 0.000 0.807 142 P CB -0.392 30.744 31.700 -0.941 0.000 1.094 143 P HA 0.025 nan 4.420 nan 0.000 0.261 143 P C 0.412 177.657 177.300 -0.092 0.000 1.173 143 P CA 0.907 63.909 63.100 -0.164 0.000 0.760 143 P CB -0.172 31.442 31.700 -0.143 0.000 0.783 144 L N -0.525 120.633 121.223 -0.107 0.000 4.800 144 L HA -0.210 4.136 4.340 0.010 0.000 0.412 144 L C 0.302 177.264 176.870 0.155 0.000 1.063 144 L CA -0.128 54.693 54.840 -0.031 0.000 1.114 144 L CB -2.307 39.688 42.059 -0.107 0.000 2.089 144 L HN 0.461 nan 8.230 nan 0.000 0.686 145 C N 1.791 121.121 119.300 0.051 0.000 2.281 145 C HA 0.604 5.070 4.460 0.010 0.000 0.336 145 C C 1.892 176.851 174.990 -0.052 0.000 1.217 145 C CA 0.562 59.591 59.018 0.018 0.000 1.730 145 C CB -0.560 26.928 27.740 -0.421 0.000 2.338 145 C HN 0.921 nan 8.230 nan 0.000 0.521 146 G N 5.156 113.975 108.800 0.032 0.000 2.622 146 G HA2 -0.217 3.749 3.960 0.010 0.000 0.307 146 G HA3 -0.217 3.749 3.960 0.010 0.000 0.307 146 G C 1.119 175.945 174.900 -0.124 0.000 1.226 146 G CA 0.523 45.621 45.100 -0.003 0.000 0.997 146 G HN 2.011 nan 8.290 nan 0.000 0.551 147 A N -0.248 122.342 122.820 -0.384 0.000 2.235 147 A HA 0.467 4.793 4.320 0.010 0.000 0.208 147 A C 1.163 178.513 177.584 -0.391 0.000 1.172 147 A CA 0.824 52.400 52.037 -0.768 0.000 0.786 147 A CB -0.239 17.819 19.000 -1.571 0.000 0.804 147 A HN 0.645 nan 8.150 nan 0.000 0.479 148 I N 2.154 122.570 120.570 -0.256 0.000 2.533 148 I HA 0.153 4.329 4.170 0.010 0.000 0.284 148 I C -2.096 173.927 176.117 -0.156 0.000 1.109 148 I CA -2.592 58.589 61.300 -0.199 0.000 1.412 148 I CB -0.025 37.849 38.000 -0.210 0.000 1.396 148 I HN 0.113 nan 8.210 nan 0.000 0.543 149 P HA 0.199 nan 4.420 nan 0.000 0.276 149 P C -0.513 176.705 177.300 -0.136 0.000 1.244 149 P CA -0.509 62.529 63.100 -0.103 0.000 0.801 149 P CB 0.900 32.562 31.700 -0.063 0.000 1.006 150 A N 2.324 125.039 122.820 -0.174 0.000 2.483 150 A HA 0.223 4.548 4.320 0.010 0.000 0.238 150 A C 0.610 178.132 177.584 -0.104 0.000 1.070 150 A CA 0.019 51.900 52.037 -0.261 0.000 0.770 150 A CB -0.768 18.006 19.000 -0.376 0.000 1.008 150 A HN 0.559 nan 8.150 nan 0.000 0.497 151 S N 0.959 116.627 115.700 -0.053 0.000 2.566 151 S HA 0.227 4.703 4.470 0.010 0.000 0.280 151 S C 1.687 176.333 174.600 0.078 0.000 1.343 151 S CA 0.101 58.322 58.200 0.035 0.000 1.036 151 S CB 0.776 64.028 63.200 0.087 0.000 0.866 151 S HN 1.107 nan 8.310 nan 0.000 0.526 152 G N 1.063 109.899 108.800 0.060 0.000 2.471 152 G HA2 -0.171 3.795 3.960 0.010 0.000 0.219 152 G HA3 -0.171 3.795 3.960 0.010 0.000 0.219 152 G C 0.691 175.641 174.900 0.083 0.000 1.125 152 G CA 0.743 45.883 45.100 0.066 0.000 0.775 152 G HN 0.851 nan 8.290 nan 0.000 0.548 153 D N -1.376 119.078 120.400 0.090 0.000 2.342 153 D HA 0.062 4.708 4.640 0.010 0.000 0.221 153 D C 0.347 176.687 176.300 0.067 0.000 1.101 153 D CA -1.027 53.018 54.000 0.075 0.000 0.837 153 D CB -0.560 40.280 40.800 0.067 0.000 0.938 153 D HN 0.305 nan 8.370 nan 0.000 0.508 154 Y N 0.992 121.279 120.300 -0.021 0.000 2.411 154 Y HA 0.352 4.885 4.550 -0.028 0.000 0.333 154 Y C -0.587 175.253 175.900 -0.099 0.000 1.186 154 Y CA -0.286 57.793 58.100 -0.035 0.000 1.381 154 Y CB 0.896 39.348 38.460 -0.014 0.000 1.273 154 Y HN -0.183 nan 8.280 nan 0.000 0.546 155 V N 6.209 125.565 119.914 -0.929 0.000 2.525 155 V HA 0.603 4.729 4.120 0.010 0.000 0.299 155 V C -0.173 175.378 176.094 -0.905 0.000 1.034 155 V CA -0.934 60.870 62.300 -0.828 0.000 0.863 155 V CB 1.045 32.378 31.823 -0.817 0.000 0.999 155 V HN 1.041 nan 8.190 nan 0.000 0.423 156 A N 5.597 128.205 122.820 -0.354 0.000 2.407 156 A HA 0.600 4.926 4.320 0.010 0.000 0.248 156 A C 0.425 177.997 177.584 -0.019 0.000 1.082 156 A CA -0.227 51.744 52.037 -0.110 0.000 0.785 156 A CB 0.309 19.337 19.000 0.047 0.000 1.020 156 A HN 0.840 nan 8.150 nan 0.000 0.489 157 R N 1.316 121.814 120.500 -0.003 0.000 2.531 157 R HA 0.321 4.667 4.340 0.010 0.000 0.273 157 R C -2.528 173.808 176.300 0.060 0.000 1.070 157 R CA -1.605 54.512 56.100 0.028 0.000 1.112 157 R CB 0.094 30.406 30.300 0.019 0.000 1.049 157 R HN 0.440 nan 8.270 nan 0.000 0.508 158 P HA -0.130 nan 4.420 nan 0.000 0.263 158 P C 0.572 177.901 177.300 0.049 0.000 1.175 158 P CA 1.286 64.427 63.100 0.069 0.000 0.761 158 P CB 0.424 32.163 31.700 0.064 0.000 0.794 159 G N 1.575 110.404 108.800 0.048 0.000 2.225 159 G HA2 -0.210 3.756 3.960 0.010 0.000 0.254 159 G HA3 -0.210 3.756 3.960 0.010 0.000 0.254 159 G C 0.052 174.973 174.900 0.035 0.000 0.988 159 G CA -0.130 44.993 45.100 0.039 0.000 0.625 159 G HN 0.512 nan 8.290 nan 0.000 0.527 160 D N 1.210 121.629 120.400 0.033 0.000 2.362 160 D HA 0.471 5.117 4.640 0.010 0.000 0.242 160 D C 0.673 176.992 176.300 0.032 0.000 1.132 160 D CA 0.237 54.253 54.000 0.027 0.000 0.907 160 D CB 0.678 41.498 40.800 0.032 0.000 1.195 160 D HN 0.099 nan 8.370 nan 0.000 0.429 161 K N 0.724 121.151 120.400 0.046 0.000 2.130 161 K HA 0.517 4.843 4.320 0.010 0.000 0.268 161 K C -0.188 176.454 176.600 0.070 0.000 0.983 161 K CA -0.718 55.619 56.287 0.084 0.000 0.893 161 K CB 1.684 34.270 32.500 0.145 0.000 1.066 161 K HN 0.338 nan 8.250 nan 0.000 0.450 162 V N -2.171 117.786 119.914 0.072 0.000 3.160 162 V HA 0.830 4.956 4.120 0.010 0.000 0.310 162 V C -0.747 175.383 176.094 0.060 0.000 1.181 162 V CA -1.360 60.953 62.300 0.021 0.000 1.047 162 V CB 1.814 33.593 31.823 -0.074 0.000 1.068 162 V HN 0.716 nan 8.190 nan 0.000 0.441 163 A N 1.181 123.955 122.820 -0.077 0.000 2.289 163 A HA 0.946 5.272 4.320 0.010 0.000 0.298 163 A C 0.170 177.878 177.584 0.207 0.000 1.208 163 A CA 0.021 51.989 52.037 -0.116 0.000 0.845 163 A CB 0.498 18.987 19.000 -0.850 0.000 1.125 163 A HN 2.322 nan 8.150 nan 0.000 0.517 164 A N 2.911 125.874 122.820 0.238 0.000 2.343 164 A HA 0.681 5.007 4.320 0.010 0.000 0.308 164 A C -0.045 177.411 177.584 -0.213 0.000 1.092 164 A CA -0.667 51.397 52.037 0.046 0.000 0.751 164 A CB 0.782 19.757 19.000 -0.041 0.000 1.203 164 A HN 0.866 nan 8.150 nan 0.000 0.452 165 R N 2.175 122.271 120.500 -0.672 0.000 2.196 165 R HA 0.506 4.852 4.340 0.010 0.000 0.340 165 R C -0.486 175.474 176.300 -0.567 0.000 1.043 165 R CA -0.127 55.316 56.100 -1.095 0.000 0.883 165 R CB 0.411 29.597 30.300 -1.856 0.000 1.078 165 R HN 0.748 nan 8.270 nan 0.000 0.462 166 V N 0.597 120.247 119.914 -0.440 0.000 3.019 166 V HA 0.553 4.679 4.120 0.010 0.000 0.317 166 V C -0.408 175.558 176.094 -0.214 0.000 1.094 166 V CA -1.315 60.791 62.300 -0.324 0.000 1.000 166 V CB 1.854 33.380 31.823 -0.495 0.000 1.060 166 V HN 0.464 nan 8.190 nan 0.000 0.443 167 K N 1.373 121.706 120.400 -0.111 0.000 2.322 167 K HA 0.702 5.028 4.320 0.010 0.000 0.283 167 K C 0.225 176.797 176.600 -0.047 0.000 1.042 167 K CA 0.635 56.880 56.287 -0.070 0.000 0.958 167 K CB 1.199 33.683 32.500 -0.028 0.000 0.984 167 K HN 1.091 nan 8.250 nan 0.000 0.473 168 A N 3.527 126.317 122.820 -0.049 0.000 3.687 168 A HA 0.500 4.826 4.320 0.010 0.000 0.164 168 A C 0.034 177.609 177.584 -0.014 0.000 1.564 168 A CA -0.420 51.601 52.037 -0.027 0.000 0.896 168 A CB -0.103 18.879 19.000 -0.031 0.000 1.731 168 A HN 0.416 nan 8.150 nan 0.000 0.607 173 E N 0.368 120.534 120.200 -0.056 0.000 2.227 173 E HA 0.506 4.862 4.350 0.010 0.000 0.268 173 E C -1.031 175.497 176.600 -0.121 0.000 0.907 173 E CA -0.719 55.612 56.400 -0.116 0.000 0.786 173 E CB 2.461 32.067 29.700 -0.157 0.000 1.191 173 E HN 0.131 nan 8.360 nan 0.000 0.411 174 Q N 1.769 121.453 119.800 -0.194 0.000 2.289 174 Q HA 0.258 4.604 4.340 0.010 0.000 0.270 174 Q C -2.147 173.717 176.000 -0.227 0.000 1.038 174 Q CA -0.537 55.181 55.803 -0.142 0.000 0.812 174 Q CB 0.869 29.550 28.738 -0.094 0.000 1.300 174 Q HN 0.445 nan 8.270 nan 0.000 0.427 175 W N 5.772 127.018 121.300 -0.089 0.000 2.356 175 W HA 0.471 5.134 4.660 0.005 0.000 0.311 175 W C 0.246 176.782 176.519 0.027 0.000 1.328 175 W CA -0.360 56.956 57.345 -0.048 0.000 1.251 175 W CB 0.389 29.825 29.460 -0.040 0.000 1.280 175 W HN 0.575 nan 8.180 nan 0.000 0.524 176 I N 1.624 122.349 120.570 0.259 0.000 2.740 176 I HA 0.560 4.736 4.170 0.010 0.000 0.303 176 I C -0.806 175.525 176.117 0.356 0.000 1.044 176 I CA -1.684 59.742 61.300 0.212 0.000 1.064 176 I CB 1.465 39.474 38.000 0.016 0.000 1.249 176 I HN 0.124 nan 8.210 nan 0.000 0.433 177 L N 4.549 125.954 121.223 0.303 0.000 2.462 177 L HA 0.671 5.017 4.340 0.010 0.000 0.272 177 L C 0.018 176.979 176.870 0.152 0.000 1.166 177 L CA 0.762 55.783 54.840 0.301 0.000 0.880 177 L CB 0.245 42.359 42.059 0.093 0.000 1.142 177 L HN 0.930 nan 8.230 nan 0.000 0.473 178 A N 4.580 127.487 122.820 0.146 0.000 2.569 178 A HA 0.705 5.031 4.320 0.010 0.000 0.290 178 A C -1.194 176.435 177.584 0.076 0.000 1.136 178 A CA -0.681 51.409 52.037 0.088 0.000 0.710 178 A CB 1.180 20.211 19.000 0.051 0.000 1.303 178 A HN 0.672 nan 8.150 nan 0.000 0.413 179 E N 0.420 120.658 120.200 0.063 0.000 2.210 179 E HA 0.539 4.895 4.350 0.010 0.000 0.266 179 E C -1.272 175.355 176.600 0.045 0.000 0.883 179 E CA -0.617 55.815 56.400 0.054 0.000 0.761 179 E CB 1.810 31.545 29.700 0.059 0.000 1.156 179 E HN 0.454 nan 8.360 nan 0.000 0.412 180 V N 4.934 124.865 119.914 0.028 0.000 2.585 180 V HA -0.026 4.100 4.120 0.010 0.000 0.296 180 V C 1.020 177.166 176.094 0.086 0.000 1.035 180 V CA 0.197 62.526 62.300 0.048 0.000 1.084 180 V CB 1.204 33.048 31.823 0.036 0.000 0.953 180 V HN 0.692 nan 8.190 nan 0.000 0.483 181 V N 3.468 123.450 119.914 0.113 0.000 2.581 181 V HA 0.149 4.275 4.120 0.010 0.000 0.240 181 V C 0.733 176.899 176.094 0.120 0.000 1.054 181 V CA 1.362 63.722 62.300 0.100 0.000 1.076 181 V CB 0.587 32.461 31.823 0.085 0.000 0.748 181 V HN 0.985 nan 8.190 nan 0.000 0.474 182 S N -1.725 114.077 115.700 0.170 0.000 2.611 182 S HA 0.619 5.095 4.470 0.010 0.000 0.268 182 S C -1.608 173.138 174.600 0.243 0.000 1.156 182 S CA -0.611 57.691 58.200 0.170 0.000 0.817 182 S CB 2.102 65.359 63.200 0.095 0.000 1.122 182 S HN 0.193 nan 8.310 nan 0.000 0.466 183 Y N 0.948 121.238 120.300 -0.016 0.000 2.425 183 Y HA 0.711 5.274 4.550 0.021 0.000 0.344 183 Y C -0.515 175.279 175.900 -0.178 0.000 0.969 183 Y CA -0.406 57.555 58.100 -0.233 0.000 1.052 183 Y CB 2.248 40.432 38.460 -0.461 0.000 1.215 183 Y HN 0.977 nan 8.280 nan 0.000 0.451 184 S N 3.985 119.226 115.700 -0.764 0.000 2.438 184 S HA 0.257 4.733 4.470 0.010 0.000 0.316 184 S C -0.002 174.114 174.600 -0.806 0.000 1.084 184 S CA -0.409 57.471 58.200 -0.534 0.000 1.107 184 S CB 0.193 63.201 63.200 -0.319 0.000 0.981 184 S HN 0.909 nan 8.310 nan 0.000 0.466 185 H N 3.574 122.413 119.070 -0.384 0.000 2.521 185 H HA 0.100 4.657 4.556 0.003 0.000 0.286 185 H C 2.127 177.351 175.328 -0.175 0.000 1.034 185 H CA 1.552 57.482 56.048 -0.198 0.000 1.278 185 H CB 0.093 29.859 29.762 0.008 0.000 1.386 185 H HN 0.721 nan 8.280 nan 0.000 0.567 186 A N 0.025 122.801 122.820 -0.074 0.000 1.873 186 A HA -0.145 4.181 4.320 0.010 0.000 0.215 186 A C 2.334 179.860 177.584 -0.097 0.000 1.186 186 A CA 1.907 53.908 52.037 -0.061 0.000 0.616 186 A CB -0.657 18.309 19.000 -0.057 0.000 0.823 186 A HN 0.535 nan 8.150 nan 0.000 0.442 187 T N -4.810 109.643 114.554 -0.169 0.000 3.040 187 T HA 0.126 4.482 4.350 0.010 0.000 0.250 187 T C 0.457 175.033 174.700 -0.207 0.000 1.058 187 T CA 0.490 62.494 62.100 -0.160 0.000 0.988 187 T CB -0.232 68.549 68.868 -0.146 0.000 0.993 187 T HN 0.341 nan 8.240 nan 0.000 0.519 188 N N 1.359 119.848 118.700 -0.352 0.000 2.735 188 N HA -0.130 4.616 4.740 0.010 0.000 0.248 188 N C -0.911 174.413 175.510 -0.310 0.000 1.083 188 N CA 0.857 53.701 53.050 -0.343 0.000 0.703 188 N CB -1.140 37.319 38.487 -0.046 0.000 1.005 188 N HN 0.666 nan 8.380 nan 0.000 0.550 189 K N 0.119 120.220 120.400 -0.497 0.000 2.316 189 K HA 0.374 4.700 4.320 0.010 0.000 0.251 189 K C -0.499 175.932 176.600 -0.282 0.000 0.934 189 K CA -0.592 55.550 56.287 -0.243 0.000 0.802 189 K CB 1.323 33.748 32.500 -0.126 0.000 1.171 189 K HN -0.021 nan 8.250 nan 0.000 0.426 190 Y N 1.037 121.376 120.300 0.066 0.000 2.335 190 Y HA 0.129 4.677 4.550 -0.004 0.000 0.323 190 Y C 0.658 176.590 175.900 0.054 0.000 1.224 190 Y CA -0.330 57.839 58.100 0.114 0.000 1.241 190 Y CB 1.007 39.560 38.460 0.155 0.000 1.235 190 Y HN 0.345 nan 8.280 nan 0.000 0.492 191 E N 2.294 122.641 120.200 0.245 0.000 2.175 191 E HA 0.464 4.820 4.350 0.010 0.000 0.278 191 E C -0.979 175.728 176.600 0.179 0.000 0.969 191 E CA -0.551 55.948 56.400 0.165 0.000 0.796 191 E CB 1.831 31.590 29.700 0.099 0.000 1.104 191 E HN 0.448 nan 8.360 nan 0.000 0.395 192 V N -0.522 119.482 119.914 0.151 0.000 2.876 192 V HA 0.562 4.688 4.120 0.010 0.000 0.312 192 V C -0.725 175.450 176.094 0.136 0.000 1.085 192 V CA -1.032 61.339 62.300 0.119 0.000 0.945 192 V CB 2.529 34.396 31.823 0.073 0.000 1.017 192 V HN 0.307 nan 8.190 nan 0.000 0.428 193 D N 2.645 123.109 120.400 0.107 0.000 2.233 193 D HA 0.335 4.981 4.640 0.010 0.000 0.240 193 D C -0.710 175.659 176.300 0.116 0.000 1.074 193 D CA 0.230 54.296 54.000 0.110 0.000 0.838 193 D CB 1.798 42.642 40.800 0.072 0.000 1.124 193 D HN 0.860 nan 8.370 nan 0.000 0.475 194 D N 1.844 122.338 120.400 0.157 0.000 2.417 194 D HA 0.033 4.679 4.640 0.010 0.000 0.250 194 D C -0.251 176.095 176.300 0.077 0.000 1.166 194 D CA -0.286 53.782 54.000 0.113 0.000 0.881 194 D CB 0.387 41.285 40.800 0.165 0.000 1.164 194 D HN 0.233 nan 8.370 nan 0.000 0.467 195 I N 1.380 121.984 120.570 0.057 0.000 2.268 195 I HA 0.393 4.568 4.170 0.010 0.000 0.290 195 I C -0.051 176.082 176.117 0.028 0.000 1.125 195 I CA -0.605 60.721 61.300 0.043 0.000 1.236 195 I CB 0.574 38.601 38.000 0.045 0.000 1.469 195 I HN 0.024 nan 8.210 nan 0.000 0.512 196 D N 3.322 123.739 120.400 0.027 0.000 2.299 196 D HA 0.176 4.821 4.640 0.010 0.000 0.243 196 D C 0.471 176.779 176.300 0.015 0.000 0.982 196 D CA -0.391 53.619 54.000 0.018 0.000 0.924 196 D CB 2.327 43.140 40.800 0.021 0.000 1.238 196 D HN 0.620 nan 8.370 nan 0.000 0.484 197 E N 0.296 120.502 120.200 0.009 0.000 2.478 197 E HA -0.100 4.256 4.350 0.010 0.000 0.198 197 E C 0.639 177.245 176.600 0.009 0.000 1.046 197 E CA 0.948 57.353 56.400 0.009 0.000 0.870 197 E CB 0.359 30.062 29.700 0.006 0.000 0.818 197 E HN 0.277 nan 8.360 nan 0.000 0.527 198 E N -0.519 119.686 120.200 0.010 0.000 2.476 198 E HA 0.219 4.575 4.350 0.010 0.000 0.199 198 E C 0.543 177.149 176.600 0.010 0.000 1.021 198 E CA 0.593 56.998 56.400 0.009 0.000 0.907 198 E CB 1.291 30.995 29.700 0.007 0.000 0.974 198 E HN 0.254 nan 8.360 nan 0.000 0.489 199 G N 1.520 110.328 108.800 0.014 0.000 2.361 199 G HA2 -0.018 3.948 3.960 0.010 0.000 0.331 199 G HA3 -0.018 3.948 3.960 0.010 0.000 0.331 199 G C -1.349 173.564 174.900 0.021 0.000 1.324 199 G CA -0.833 44.276 45.100 0.015 0.000 0.984 199 G HN 0.021 nan 8.290 nan 0.000 0.586 200 K N -0.263 120.149 120.400 0.021 0.000 2.203 200 K HA 0.754 5.080 4.320 0.010 0.000 0.251 200 K C -0.827 175.785 176.600 0.020 0.000 0.944 200 K CA -0.822 55.483 56.287 0.031 0.000 0.829 200 K CB 3.082 35.604 32.500 0.037 0.000 1.125 200 K HN 0.669 nan 8.250 nan 0.000 0.430 201 E N 2.429 122.650 120.200 0.034 0.000 2.187 201 E HA 0.188 4.543 4.350 0.010 0.000 0.268 201 E C -1.125 175.451 176.600 -0.040 0.000 0.896 201 E CA -1.005 55.385 56.400 -0.017 0.000 0.766 201 E CB 1.577 31.279 29.700 0.005 0.000 1.142 201 E HN 0.518 nan 8.360 nan 0.000 0.408 202 R N 2.627 123.050 120.500 -0.127 0.000 2.357 202 R HA 0.286 4.632 4.340 0.010 0.000 0.296 202 R C -1.480 174.642 176.300 -0.295 0.000 1.052 202 R CA 0.100 56.142 56.100 -0.097 0.000 0.988 202 R CB 0.479 30.744 30.300 -0.059 0.000 1.025 202 R HN 0.539 nan 8.270 nan 0.000 0.469 203 H N 0.560 119.639 119.070 0.015 0.000 2.747 203 H HA 0.441 5.002 4.556 0.008 0.000 0.371 203 H C -0.753 174.590 175.328 0.025 0.000 1.161 203 H CA -0.671 55.383 56.048 0.009 0.000 1.167 203 H CB 2.279 32.039 29.762 -0.002 0.000 1.732 203 H HN 0.559 nan 8.280 nan 0.000 0.544 204 T N 3.504 118.134 114.554 0.126 0.000 2.770 204 T HA 0.562 4.918 4.350 0.010 0.000 0.283 204 T C -0.594 174.162 174.700 0.093 0.000 0.988 204 T CA -0.686 61.468 62.100 0.091 0.000 0.957 204 T CB 0.184 69.074 68.868 0.037 0.000 0.930 204 T HN 0.241 nan 8.240 nan 0.000 0.443 205 L N 2.526 123.818 121.223 0.116 0.000 2.431 205 L HA 0.503 4.849 4.340 0.010 0.000 0.266 205 L C 0.594 177.544 176.870 0.133 0.000 0.978 205 L CA -1.181 53.720 54.840 0.102 0.000 0.822 205 L CB 2.318 44.435 42.059 0.096 0.000 1.310 205 L HN 0.694 nan 8.230 nan 0.000 0.409 206 S N 0.654 116.405 115.700 0.085 0.000 2.566 206 S HA 0.038 4.514 4.470 0.010 0.000 0.280 206 S C 1.138 175.864 174.600 0.209 0.000 1.343 206 S CA -0.223 58.038 58.200 0.101 0.000 1.036 206 S CB 0.661 63.899 63.200 0.063 0.000 0.866 206 S HN 0.833 nan 8.310 nan 0.000 0.526 207 R N 1.492 122.137 120.500 0.242 0.000 2.200 207 R HA -0.078 4.268 4.340 0.010 0.000 0.234 207 R C 1.807 178.260 176.300 0.256 0.000 1.127 207 R CA 1.375 57.689 56.100 0.358 0.000 0.989 207 R CB -0.405 30.057 30.300 0.270 0.000 0.869 207 R HN 0.641 nan 8.270 nan 0.000 0.459 208 R N 0.408 121.011 120.500 0.170 0.000 2.316 208 R HA 0.073 4.419 4.340 0.010 0.000 0.202 208 R C 1.080 177.479 176.300 0.164 0.000 1.029 208 R CA 0.859 57.047 56.100 0.147 0.000 1.018 208 R CB 0.098 30.459 30.300 0.102 0.000 0.888 208 R HN 0.244 nan 8.270 nan 0.000 0.471 209 R N -0.210 120.368 120.500 0.130 0.000 2.546 209 R HA 0.212 4.558 4.340 0.010 0.000 0.320 209 R C -0.874 175.494 176.300 0.113 0.000 1.021 209 R CA -0.058 56.059 56.100 0.028 0.000 1.088 209 R CB 1.336 31.557 30.300 -0.132 0.000 1.278 209 R HN -0.110 nan 8.270 nan 0.000 0.557 210 V N 1.883 121.932 119.914 0.226 0.000 2.525 210 V HA 0.405 4.531 4.120 0.010 0.000 0.299 210 V C -0.551 175.625 176.094 0.137 0.000 1.034 210 V CA -0.690 61.693 62.300 0.138 0.000 0.863 210 V CB 2.248 34.022 31.823 -0.081 0.000 0.999 210 V HN 0.152 nan 8.190 nan 0.000 0.423 211 I N 7.234 127.855 120.570 0.085 0.000 2.355 211 I HA 0.397 4.572 4.170 0.010 0.000 0.288 211 I C -2.409 173.659 176.117 -0.081 0.000 0.999 211 I CA -2.124 59.145 61.300 -0.052 0.000 1.163 211 I CB 2.326 40.179 38.000 -0.244 0.000 1.316 211 I HN 0.390 nan 8.210 nan 0.000 0.454 212 P HA 0.144 nan 4.420 nan 0.000 0.268 212 P C -0.277 176.982 177.300 -0.069 0.000 1.204 212 P CA -0.059 63.020 63.100 -0.035 0.000 0.768 212 P CB 0.524 32.217 31.700 -0.012 0.000 0.842 213 L N 4.724 125.926 121.223 -0.035 0.000 2.476 213 L HA 0.228 4.574 4.340 0.010 0.000 0.264 213 L C -1.790 175.051 176.870 -0.049 0.000 1.224 213 L CA -1.939 52.889 54.840 -0.021 0.000 0.821 213 L CB -0.618 41.465 42.059 0.039 0.000 1.101 213 L HN 0.207 nan 8.230 nan 0.000 0.488 214 P HA 0.019 nan 4.420 nan 0.000 0.266 214 P C -0.462 176.793 177.300 -0.076 0.000 1.195 214 P CA 0.089 63.174 63.100 -0.025 0.000 0.768 214 P CB 0.448 32.169 31.700 0.035 0.000 0.838 215 Q N 0.644 120.367 119.800 -0.129 0.000 2.384 215 Q HA 0.102 4.448 4.340 0.010 0.000 0.207 215 Q C -0.147 175.606 176.000 -0.413 0.000 0.904 215 Q CA 0.571 56.157 55.803 -0.363 0.000 0.933 215 Q CB 0.440 28.799 28.738 -0.632 0.000 1.077 215 Q HN 0.584 nan 8.270 nan 0.000 0.522 216 W N 0.982 122.276 121.300 -0.010 0.000 3.033 216 W HA 0.416 5.117 4.660 0.067 0.000 0.336 216 W C -0.481 176.055 176.519 0.029 0.000 1.173 216 W CA -0.978 56.393 57.345 0.043 0.000 1.185 216 W CB 1.146 30.681 29.460 0.124 0.000 1.425 216 W HN -0.251 nan 8.180 nan 0.000 0.536 217 K N 1.448 122.020 120.400 0.287 0.000 2.270 217 K HA 0.444 4.770 4.320 0.010 0.000 0.276 217 K C 0.225 176.940 176.600 0.191 0.000 1.023 217 K CA -0.288 56.107 56.287 0.180 0.000 0.955 217 K CB 0.964 33.537 32.500 0.121 0.000 0.975 217 K HN 0.425 nan 8.250 nan 0.000 0.471 218 A N 2.917 125.805 122.820 0.113 0.000 2.409 218 A HA 0.049 4.375 4.320 0.010 0.000 0.262 218 A C -0.034 177.581 177.584 0.052 0.000 1.113 218 A CA -0.437 51.647 52.037 0.079 0.000 0.790 218 A CB 0.039 19.046 19.000 0.013 0.000 1.046 218 A HN 0.708 nan 8.150 nan 0.000 0.496 219 N N 3.445 122.182 118.700 0.062 0.000 2.411 219 N HA 0.216 4.962 4.740 0.010 0.000 0.259 219 N C -1.862 173.644 175.510 -0.006 0.000 1.103 219 N CA -2.184 50.877 53.050 0.020 0.000 0.954 219 N CB 1.168 39.662 38.487 0.012 0.000 1.085 219 N HN 0.214 nan 8.380 nan 0.000 0.485 220 P HA -0.103 nan 4.420 nan 0.000 0.218 220 P C 0.409 177.691 177.300 -0.030 0.000 1.148 220 P CA 1.316 64.391 63.100 -0.040 0.000 0.822 220 P CB 0.368 32.032 31.700 -0.060 0.000 0.784 221 E N -1.096 119.088 120.200 -0.027 0.000 2.274 221 E HA -0.080 4.276 4.350 0.010 0.000 0.194 221 E C 1.588 178.174 176.600 -0.024 0.000 0.996 221 E CA 1.681 58.066 56.400 -0.025 0.000 0.840 221 E CB -0.259 29.426 29.700 -0.026 0.000 0.772 221 E HN 0.428 nan 8.360 nan 0.000 0.491 222 T N -3.243 111.299 114.554 -0.020 0.000 2.989 222 T HA 0.070 4.426 4.350 0.010 0.000 0.250 222 T C 0.708 175.405 174.700 -0.004 0.000 0.981 222 T CA -0.233 61.855 62.100 -0.020 0.000 0.980 222 T CB 0.367 69.213 68.868 -0.037 0.000 1.133 222 T HN -0.157 nan 8.240 nan 0.000 0.489 223 D N 2.738 123.144 120.400 0.011 0.000 2.886 223 D HA 0.227 4.873 4.640 0.010 0.000 0.355 223 D C -1.862 174.433 176.300 -0.008 0.000 1.274 223 D CA -1.210 52.801 54.000 0.019 0.000 0.836 223 D CB 1.510 42.357 40.800 0.078 0.000 1.109 223 D HN 0.302 nan 8.370 nan 0.000 0.488 224 P HA -0.169 nan 4.420 nan 0.000 0.222 224 P C 1.384 178.663 177.300 -0.034 0.000 1.147 224 P CA 1.040 64.124 63.100 -0.028 0.000 0.790 224 P CB 0.352 32.036 31.700 -0.025 0.000 0.780 225 E N 0.589 120.766 120.200 -0.038 0.000 2.427 225 E HA -0.047 4.309 4.350 0.010 0.000 0.196 225 E C 1.408 177.958 176.600 -0.083 0.000 1.028 225 E CA 0.842 57.212 56.400 -0.050 0.000 0.864 225 E CB -0.733 28.941 29.700 -0.044 0.000 0.813 225 E HN 0.165 nan 8.360 nan 0.000 0.514 226 A N 1.208 123.974 122.820 -0.090 0.000 2.337 226 A HA 0.327 4.653 4.320 0.010 0.000 0.227 226 A C 0.798 178.283 177.584 -0.165 0.000 1.259 226 A CA -0.324 51.628 52.037 -0.142 0.000 0.870 226 A CB -0.157 18.769 19.000 -0.123 0.000 0.927 226 A HN 0.145 nan 8.150 nan 0.000 0.497 227 L N -0.403 120.756 121.223 -0.106 0.000 2.334 227 L HA 0.496 4.842 4.340 0.010 0.000 0.275 227 L C -0.488 176.371 176.870 -0.019 0.000 1.036 227 L CA -0.989 53.841 54.840 -0.017 0.000 0.807 227 L CB 1.194 43.268 42.059 0.026 0.000 1.231 227 L HN 0.229 nan 8.230 nan 0.000 0.438 228 F N 1.021 121.116 119.950 0.242 0.000 2.518 228 F HA 0.125 4.657 4.527 0.007 0.000 0.359 228 F C 0.765 176.658 175.800 0.156 0.000 1.118 228 F CA -0.066 58.001 58.000 0.112 0.000 1.287 228 F CB 0.329 39.300 39.000 -0.049 0.000 1.132 228 F HN 0.389 nan 8.300 nan 0.000 0.587 229 Q N 1.775 121.729 119.800 0.257 0.000 2.215 229 Q HA 0.210 4.556 4.340 0.010 0.000 0.256 229 Q C -0.231 175.834 176.000 0.108 0.000 0.972 229 Q CA -1.111 54.780 55.803 0.146 0.000 0.889 229 Q CB 1.299 30.083 28.738 0.075 0.000 1.281 229 Q HN 0.510 nan 8.270 nan 0.000 0.456 230 K N 1.163 121.597 120.400 0.057 0.000 2.569 230 K HA -0.220 4.106 4.320 0.010 0.000 0.280 230 K C 0.234 176.836 176.600 0.003 0.000 0.984 230 K CA 1.147 57.440 56.287 0.011 0.000 1.064 230 K CB 0.184 32.663 32.500 -0.034 0.000 0.866 230 K HN 0.788 nan 8.250 nan 0.000 0.492 231 E N 1.174 121.364 120.200 -0.017 0.000 4.086 231 E HA -0.296 4.060 4.350 0.010 0.000 0.363 231 E C -0.847 175.738 176.600 -0.025 0.000 0.616 231 E CA 1.128 57.508 56.400 -0.032 0.000 1.293 231 E CB -0.581 29.100 29.700 -0.032 0.000 1.747 231 E HN 0.814 nan 8.360 nan 0.000 0.405 232 Q N 0.951 120.746 119.800 -0.008 0.000 2.330 232 Q HA 0.238 4.583 4.340 0.010 0.000 0.279 232 Q C -0.030 175.912 176.000 -0.098 0.000 1.024 232 Q CA 0.046 55.837 55.803 -0.021 0.000 0.900 232 Q CB 0.736 29.502 28.738 0.046 0.000 1.221 232 Q HN 0.229 nan 8.270 nan 0.000 0.396 233 L N 4.193 125.360 121.223 -0.094 0.000 2.360 233 L HA 0.295 4.641 4.340 0.010 0.000 0.276 233 L C -0.625 176.091 176.870 -0.257 0.000 1.121 233 L CA 0.130 54.896 54.840 -0.123 0.000 0.845 233 L CB 0.629 42.653 42.059 -0.059 0.000 1.143 233 L HN 0.498 nan 8.230 nan 0.000 0.452 234 V N 2.787 122.509 119.914 -0.320 0.000 3.156 234 V HA 0.610 4.736 4.120 0.010 0.000 0.310 234 V C -0.727 175.179 176.094 -0.314 0.000 1.234 234 V CA -1.156 60.861 62.300 -0.472 0.000 1.065 234 V CB 1.810 33.186 31.823 -0.744 0.000 1.088 234 V HN 0.673 nan 8.190 nan 0.000 0.451 235 L N 1.458 122.479 121.223 -0.337 0.000 2.329 235 L HA 0.931 5.277 4.340 0.010 0.000 0.279 235 L C 0.001 176.881 176.870 0.017 0.000 1.014 235 L CA -0.430 54.301 54.840 -0.182 0.000 0.814 235 L CB 1.671 43.462 42.059 -0.446 0.000 1.257 235 L HN 1.114 nan 8.230 nan 0.000 0.424 236 A N 3.242 126.228 122.820 0.276 0.000 2.515 236 A HA 0.632 4.958 4.320 0.010 0.000 0.298 236 A C -1.419 176.442 177.584 0.461 0.000 1.059 236 A CA -0.589 51.646 52.037 0.331 0.000 0.698 236 A CB 1.659 20.635 19.000 -0.039 0.000 1.289 236 A HN 0.528 nan 8.150 nan 0.000 0.404 237 L N 1.864 123.161 121.223 0.124 0.000 2.410 237 L HA 0.336 4.682 4.340 0.010 0.000 0.273 237 L C -0.412 176.532 176.870 0.123 0.000 1.144 237 L CA 0.161 54.813 54.840 -0.314 0.000 0.863 237 L CB 0.005 41.660 42.059 -0.674 0.000 1.140 237 L HN 0.648 nan 8.230 nan 0.000 0.463 238 Y N 7.326 127.593 120.300 -0.055 0.000 2.359 238 Y HA 0.297 4.852 4.550 0.009 0.000 0.330 238 Y C -1.903 173.900 175.900 -0.161 0.000 1.143 238 Y CA -1.974 55.994 58.100 -0.220 0.000 1.318 238 Y CB 0.491 38.812 38.460 -0.232 0.000 1.234 238 Y HN 0.594 nan 8.280 nan 0.000 0.522 239 P HA -0.073 nan 4.420 nan 0.000 0.261 239 P C -0.842 176.372 177.300 -0.143 0.000 1.183 239 P CA 1.057 63.966 63.100 -0.317 0.000 0.761 239 P CB 0.288 31.748 31.700 -0.399 0.000 0.785 240 Q N -1.382 118.367 119.800 -0.085 0.000 2.489 240 Q HA -0.176 4.170 4.340 0.010 0.000 0.259 240 Q C 0.177 176.170 176.000 -0.012 0.000 0.934 240 Q CA 1.365 57.145 55.803 -0.039 0.000 1.131 240 Q CB -2.158 26.568 28.738 -0.019 0.000 1.472 240 Q HN 0.715 nan 8.270 nan 0.000 0.560 241 T N -4.161 110.379 114.554 -0.023 0.000 2.910 241 T HA 0.570 4.926 4.350 0.010 0.000 0.287 241 T C 0.668 175.296 174.700 -0.120 0.000 1.050 241 T CA -0.014 62.074 62.100 -0.019 0.000 1.011 241 T CB 1.999 70.909 68.868 0.071 0.000 1.195 241 T HN 0.146 nan 8.240 nan 0.000 0.540 242 T N -1.438 113.048 114.554 -0.113 0.000 3.269 242 T HA 0.433 4.789 4.350 0.010 0.000 0.269 242 T C 0.077 174.663 174.700 -0.190 0.000 0.993 242 T CA -0.604 61.391 62.100 -0.174 0.000 0.909 242 T CB -1.369 67.443 68.868 -0.093 0.000 1.115 242 T HN 0.663 nan 8.240 nan 0.000 0.543 243 C N 0.983 120.149 119.300 -0.224 0.000 2.493 243 C HA 0.750 5.215 4.460 0.010 0.000 0.326 243 C C -0.413 174.318 174.990 -0.432 0.000 1.200 243 C CA -1.156 57.697 59.018 -0.275 0.000 1.739 243 C CB 0.440 27.995 27.740 -0.308 0.000 2.300 243 C HN 0.594 nan 8.230 nan 0.000 0.500 244 F N 1.615 121.415 119.950 -0.250 0.000 2.399 244 F HA 0.626 5.158 4.527 0.008 0.000 0.334 244 F C -0.012 175.594 175.800 -0.323 0.000 1.097 244 F CA -0.027 57.895 58.000 -0.130 0.000 1.076 244 F CB 0.743 39.726 39.000 -0.027 0.000 1.162 244 F HN 0.502 nan 8.300 nan 0.000 0.495 245 Y N 0.077 120.639 120.300 0.437 0.000 2.588 245 Y HA 0.496 5.054 4.550 0.012 0.000 0.343 245 Y C -0.256 175.825 175.900 0.302 0.000 1.065 245 Y CA -1.650 56.658 58.100 0.347 0.000 1.038 245 Y CB 1.399 40.056 38.460 0.329 0.000 1.297 245 Y HN 0.344 nan 8.280 nan 0.000 0.467 246 R N 1.367 122.088 120.500 0.368 0.000 2.538 246 R HA 0.522 4.868 4.340 0.010 0.000 0.282 246 R C -0.581 175.816 176.300 0.162 0.000 1.009 246 R CA 0.315 56.523 56.100 0.181 0.000 1.063 246 R CB 0.085 30.470 30.300 0.140 0.000 0.945 246 R HN 0.692 nan 8.270 nan 0.000 0.414 247 A N 3.354 126.163 122.820 -0.018 0.000 2.594 247 A HA 0.594 4.920 4.320 0.010 0.000 0.291 247 A C -1.270 176.259 177.584 -0.091 0.000 1.105 247 A CA -0.826 51.147 52.037 -0.108 0.000 0.694 247 A CB 1.379 20.031 19.000 -0.581 0.000 1.291 247 A HN 0.524 nan 8.150 nan 0.000 0.410 248 L N 1.677 122.874 121.223 -0.043 0.000 2.317 248 L HA 0.407 4.753 4.340 0.010 0.000 0.281 248 L C -0.397 176.414 176.870 -0.099 0.000 1.024 248 L CA -0.991 53.800 54.840 -0.082 0.000 0.810 248 L CB 1.406 43.408 42.059 -0.096 0.000 1.240 248 L HN 0.513 nan 8.230 nan 0.000 0.427 249 I N 2.420 122.935 120.570 -0.092 0.000 2.742 249 I HA -0.121 4.055 4.170 0.010 0.000 0.287 249 I C 1.077 177.220 176.117 0.043 0.000 1.186 249 I CA 0.575 61.865 61.300 -0.017 0.000 1.417 249 I CB 0.172 38.194 38.000 0.036 0.000 1.377 249 I HN 0.715 nan 8.210 nan 0.000 0.556 250 H N 6.248 125.316 119.070 -0.003 0.000 2.370 250 H HA 0.422 4.983 4.556 0.009 0.000 0.304 250 H C 0.215 175.562 175.328 0.033 0.000 1.055 250 H CA 1.114 57.163 56.048 0.000 0.000 1.373 250 H CB 0.685 30.447 29.762 0.000 0.000 1.423 250 H HN 0.687 nan 8.280 nan 0.000 0.533 251 A N 0.972 123.799 122.820 0.012 0.000 2.465 251 A HA 0.455 4.781 4.320 0.010 0.000 0.292 251 A C -2.840 174.802 177.584 0.097 0.000 1.041 251 A CA -1.523 50.495 52.037 -0.031 0.000 0.718 251 A CB 1.376 20.325 19.000 -0.085 0.000 1.266 251 A HN 0.202 nan 8.150 nan 0.000 0.403 252 P HA 0.362 nan 4.420 nan 0.000 0.274 252 P C -2.749 174.434 177.300 -0.195 0.000 1.246 252 P CA -1.380 61.687 63.100 -0.055 0.000 0.795 252 P CB -0.285 31.415 31.700 0.000 0.000 1.006 253 P HA 0.039 nan 4.420 nan 0.000 0.265 253 P C 0.587 177.800 177.300 -0.145 0.000 1.193 253 P CA 0.386 63.340 63.100 -0.244 0.000 0.765 253 P CB 0.399 31.918 31.700 -0.302 0.000 0.823 254 Q N 1.757 121.503 119.800 -0.089 0.000 2.373 254 Q HA 0.117 4.463 4.340 0.010 0.000 0.210 254 Q C 0.657 176.627 176.000 -0.051 0.000 0.913 254 Q CA 1.078 56.844 55.803 -0.061 0.000 0.911 254 Q CB 0.442 29.155 28.738 -0.042 0.000 1.040 254 Q HN 0.529 nan 8.270 nan 0.000 0.521 255 R N -0.461 120.009 120.500 -0.049 0.000 2.854 255 R HA 0.286 4.632 4.340 0.010 0.000 0.271 255 R C -1.881 174.397 176.300 -0.037 0.000 0.994 255 R CA -1.891 54.188 56.100 -0.036 0.000 0.945 255 R CB 1.167 31.453 30.300 -0.024 0.000 1.194 255 R HN -0.222 nan 8.270 nan 0.000 0.476 256 P HA -0.212 nan 4.420 nan 0.000 0.219 256 P C 0.537 177.830 177.300 -0.012 0.000 1.146 256 P CA 1.342 64.432 63.100 -0.017 0.000 0.808 256 P CB 0.335 32.031 31.700 -0.007 0.000 0.779 257 Q N -1.149 118.645 119.800 -0.010 0.000 2.360 257 Q HA 0.065 4.411 4.340 0.010 0.000 0.202 257 Q C -0.112 175.885 176.000 -0.005 0.000 0.915 257 Q CA 0.480 56.282 55.803 -0.001 0.000 0.943 257 Q CB -0.621 28.120 28.738 0.004 0.000 1.064 257 Q HN 0.179 nan 8.270 nan 0.000 0.511 258 D N 2.039 122.424 120.400 -0.024 0.000 2.339 258 D HA 0.203 4.849 4.640 0.010 0.000 0.245 258 D C -0.553 175.723 176.300 -0.039 0.000 1.115 258 D CA -0.082 53.900 54.000 -0.030 0.000 0.917 258 D CB 0.840 41.609 40.800 -0.051 0.000 1.192 258 D HN -0.005 nan 8.370 nan 0.000 0.428 259 D N -0.224 120.174 120.400 -0.003 0.000 2.387 259 D HA 0.160 4.806 4.640 0.010 0.000 0.251 259 D C -0.138 176.156 176.300 -0.009 0.000 1.141 259 D CA -0.178 53.845 54.000 0.037 0.000 0.987 259 D CB 0.329 41.189 40.800 0.099 0.000 1.116 259 D HN 0.201 nan 8.370 nan 0.000 0.491 260 Y N -0.079 120.265 120.300 0.074 0.000 2.426 260 Y HA 0.184 4.739 4.550 0.007 0.000 0.344 260 Y C 1.122 177.064 175.900 0.070 0.000 1.256 260 Y CA 0.306 58.448 58.100 0.070 0.000 1.451 260 Y CB 0.707 39.210 38.460 0.072 0.000 1.342 260 Y HN 0.035 nan 8.280 nan 0.000 0.600 261 S N 2.162 118.023 115.700 0.268 0.000 2.454 261 S HA 0.722 5.198 4.470 0.010 0.000 0.306 261 S C -1.071 173.650 174.600 0.201 0.000 1.100 261 S CA -0.634 57.697 58.200 0.219 0.000 1.087 261 S CB 0.134 63.497 63.200 0.273 0.000 1.019 261 S HN 0.616 nan 8.310 nan 0.000 0.480 262 V N 3.458 123.429 119.914 0.095 0.000 3.102 262 V HA 0.711 4.837 4.120 0.010 0.000 0.312 262 V C -1.406 174.674 176.094 -0.024 0.000 1.135 262 V CA -1.118 61.168 62.300 -0.024 0.000 1.022 262 V CB 1.764 33.421 31.823 -0.277 0.000 1.056 262 V HN 0.786 nan 8.190 nan 0.000 0.436 263 L N 2.722 123.931 121.223 -0.023 0.000 2.294 263 L HA 0.550 4.896 4.340 0.010 0.000 0.283 263 L C -0.764 176.238 176.870 0.220 0.000 1.015 263 L CA -0.144 54.767 54.840 0.117 0.000 0.831 263 L CB 1.041 43.143 42.059 0.071 0.000 1.217 263 L HN 0.576 nan 8.230 nan 0.000 0.420 264 F N 1.375 121.487 119.950 0.271 0.000 2.429 264 F HA 0.145 4.677 4.527 0.008 0.000 0.348 264 F C 1.202 177.111 175.800 0.181 0.000 1.109 264 F CA -0.192 57.956 58.000 0.246 0.000 1.232 264 F CB 0.673 39.833 39.000 0.266 0.000 1.157 264 F HN 0.439 nan 8.300 nan 0.000 0.564 265 E N 1.979 122.319 120.200 0.234 0.000 2.417 265 E HA 0.025 4.381 4.350 0.010 0.000 0.261 265 E C -0.934 175.615 176.600 -0.085 0.000 1.000 265 E CA 0.420 56.742 56.400 -0.130 0.000 0.919 265 E CB 0.422 30.070 29.700 -0.087 0.000 0.955 265 E HN 0.334 nan 8.360 nan 0.000 0.455 266 D N 1.935 122.229 120.400 -0.178 0.000 2.452 266 D HA 0.013 4.659 4.640 0.010 0.000 0.226 266 D C 0.302 176.462 176.300 -0.232 0.000 1.366 266 D CA -0.326 53.562 54.000 -0.187 0.000 0.986 266 D CB 0.975 41.720 40.800 -0.092 0.000 1.420 266 D HN 0.387 nan 8.370 nan 0.000 0.583 267 T N -0.627 113.787 114.554 -0.233 0.000 3.163 267 T HA -0.074 4.282 4.350 0.010 0.000 0.260 267 T C 1.643 176.203 174.700 -0.233 0.000 1.156 267 T CA 0.917 62.904 62.100 -0.188 0.000 1.072 267 T CB -0.061 68.722 68.868 -0.142 0.000 0.937 267 T HN 0.210 nan 8.240 nan 0.000 0.528 268 S N -0.172 115.283 115.700 -0.409 0.000 2.489 268 S HA 0.081 4.557 4.470 0.010 0.000 0.228 268 S C -0.065 174.260 174.600 -0.460 0.000 0.995 268 S CA -0.421 57.483 58.200 -0.493 0.000 0.934 268 S CB -0.587 62.220 63.200 -0.655 0.000 0.771 268 S HN 0.566 nan 8.310 nan 0.000 0.522 269 Y N 0.186 120.463 120.300 -0.039 0.000 2.446 269 Y HA 0.786 5.341 4.550 0.009 0.000 0.338 269 Y C 1.363 177.256 175.900 -0.012 0.000 1.055 269 Y CA -1.349 56.742 58.100 -0.015 0.000 1.101 269 Y CB 0.921 39.384 38.460 0.006 0.000 1.221 269 Y HN 0.041 nan 8.280 nan 0.000 0.460 270 A N 1.151 124.078 122.820 0.178 0.000 1.883 270 A HA -0.231 4.095 4.320 0.010 0.000 0.217 270 A C 1.639 179.284 177.584 0.101 0.000 1.186 270 A CA 2.237 54.334 52.037 0.099 0.000 0.624 270 A CB -0.715 18.335 19.000 0.083 0.000 0.822 270 A HN 0.854 nan 8.150 nan 0.000 0.444 271 D N -1.760 118.724 120.400 0.139 0.000 2.349 271 D HA 0.241 4.887 4.640 0.010 0.000 0.224 271 D C 1.152 177.568 176.300 0.193 0.000 1.029 271 D CA 0.963 55.059 54.000 0.160 0.000 0.879 271 D CB -0.758 40.139 40.800 0.163 0.000 0.906 271 D HN 0.887 nan 8.370 nan 0.000 0.528 272 G N -0.578 108.286 108.800 0.107 0.000 2.155 272 G HA2 -0.297 3.669 3.960 0.010 0.000 0.257 272 G HA3 -0.297 3.669 3.960 0.010 0.000 0.257 272 G C -0.375 174.306 174.900 -0.366 0.000 0.983 272 G CA 0.597 45.636 45.100 -0.102 0.000 0.676 272 G HN 0.437 nan 8.290 nan 0.000 0.528 273 Y N 0.432 120.852 120.300 0.200 0.000 2.477 273 Y HA 0.594 5.149 4.550 0.009 0.000 0.347 273 Y C 0.750 176.792 175.900 0.237 0.000 0.981 273 Y CA -0.461 57.755 58.100 0.193 0.000 1.033 273 Y CB 1.849 40.373 38.460 0.106 0.000 1.245 273 Y HN 0.418 nan 8.280 nan 0.000 0.455 274 S N 3.169 119.125 115.700 0.427 0.000 2.589 274 S HA 0.414 4.889 4.470 0.010 0.000 0.265 274 S C -2.515 172.161 174.600 0.126 0.000 1.342 274 S CA -1.074 57.314 58.200 0.314 0.000 1.005 274 S CB 0.474 63.934 63.200 0.433 0.000 0.909 274 S HN 0.385 nan 8.310 nan 0.000 0.555 275 P HA 0.299 nan 4.420 nan 0.000 0.271 275 P C -2.749 174.535 177.300 -0.026 0.000 1.244 275 P CA -1.584 61.481 63.100 -0.057 0.000 0.793 275 P CB -1.323 30.320 31.700 -0.094 0.000 0.984 276 P HA 0.126 nan 4.420 nan 0.000 0.262 276 P C -0.678 176.619 177.300 -0.005 0.000 1.199 276 P CA 0.916 63.926 63.100 -0.150 0.000 0.763 276 P CB 0.089 31.576 31.700 -0.355 0.000 0.790 277 L N 3.402 124.672 121.223 0.079 0.000 2.381 277 L HA 0.431 4.777 4.340 0.010 0.000 0.268 277 L C 0.300 177.245 176.870 0.125 0.000 0.997 277 L CA -1.088 53.814 54.840 0.103 0.000 0.818 277 L CB 1.816 43.972 42.059 0.161 0.000 1.310 277 L HN 0.184 nan 8.230 nan 0.000 0.416 278 N N 1.408 120.167 118.700 0.099 0.000 2.497 278 N HA 0.391 5.137 4.740 0.010 0.000 0.268 278 N C -0.885 174.717 175.510 0.153 0.000 1.171 278 N CA -0.012 53.110 53.050 0.120 0.000 0.948 278 N CB 1.560 40.099 38.487 0.087 0.000 1.069 278 N HN 0.203 nan 8.380 nan 0.000 0.460 279 V N 1.012 121.047 119.914 0.201 0.000 2.686 279 V HA 0.606 4.732 4.120 0.010 0.000 0.306 279 V C 0.099 176.370 176.094 0.295 0.000 1.065 279 V CA -1.206 61.239 62.300 0.241 0.000 0.894 279 V CB 1.662 33.619 31.823 0.225 0.000 1.004 279 V HN 0.766 nan 8.190 nan 0.000 0.424 280 A N 2.955 125.948 122.820 0.288 0.000 2.366 280 A HA 0.357 4.683 4.320 0.010 0.000 0.249 280 A C 1.103 178.854 177.584 0.279 0.000 1.084 280 A CA -0.060 52.117 52.037 0.233 0.000 0.794 280 A CB 0.282 19.378 19.000 0.159 0.000 1.034 280 A HN 0.928 nan 8.150 nan 0.000 0.491 281 Q N 0.033 119.980 119.800 0.245 0.000 2.152 281 Q HA -0.225 4.121 4.340 0.010 0.000 0.206 281 Q C 2.017 178.101 176.000 0.141 0.000 0.985 281 Q CA 1.838 57.823 55.803 0.303 0.000 0.863 281 Q CB -0.175 28.680 28.738 0.196 0.000 0.904 281 Q HN 0.769 nan 8.270 nan 0.000 0.422 282 R N -0.204 120.256 120.500 -0.067 0.000 2.170 282 R HA -0.175 4.171 4.340 0.010 0.000 0.242 282 R C 0.363 176.478 176.300 -0.309 0.000 1.145 282 R CA 1.204 57.108 56.100 -0.327 0.000 0.984 282 R CB 0.155 30.023 30.300 -0.720 0.000 0.869 282 R HN 0.262 nan 8.270 nan 0.000 0.455 283 Y N -1.321 119.104 120.300 0.208 0.000 2.716 283 Y HA 0.296 4.853 4.550 0.011 0.000 0.260 283 Y C -0.788 175.284 175.900 0.287 0.000 1.141 283 Y CA -0.660 57.609 58.100 0.281 0.000 1.168 283 Y CB 1.155 39.708 38.460 0.155 0.000 1.189 283 Y HN -0.278 nan 8.280 nan 0.000 0.549 284 V N 1.841 121.911 119.914 0.261 0.000 2.443 284 V HA 0.644 4.769 4.120 0.010 0.000 0.293 284 V C -0.301 175.807 176.094 0.022 0.000 1.021 284 V CA -1.017 61.305 62.300 0.037 0.000 0.848 284 V CB 1.702 33.386 31.823 -0.232 0.000 0.998 284 V HN 0.023 nan 8.190 nan 0.000 0.424 285 V N 2.149 121.969 119.914 -0.157 0.000 3.141 285 V HA 1.024 5.150 4.120 0.010 0.000 0.312 285 V C 0.276 176.157 176.094 -0.356 0.000 1.157 285 V CA -0.979 61.229 62.300 -0.153 0.000 1.041 285 V CB 1.878 33.558 31.823 -0.240 0.000 1.071 285 V HN 1.027 nan 8.190 nan 0.000 0.441 286 A N 0.835 123.567 122.820 -0.146 0.000 2.445 286 A HA 0.549 4.875 4.320 0.010 0.000 0.242 286 A C 0.472 177.869 177.584 -0.313 0.000 1.075 286 A CA 0.450 52.372 52.037 -0.192 0.000 0.777 286 A CB 0.210 19.236 19.000 0.044 0.000 1.013 286 A HN 1.658 nan 8.150 nan 0.000 0.493 287 C N 0.000 119.130 119.300 -0.283 0.000 2.653 287 C HA 0.000 4.466 4.460 0.010 0.000 0.325 287 C CA 0.000 58.839 59.018 -0.298 0.000 1.963 287 C CB 0.000 27.613 27.740 -0.212 0.000 2.134 287 C HN 0.000 nan 8.230 nan 0.000 0.568