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 1zoo_1_B DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KRKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY VIE 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 128 G C 0.000 174.815 174.900 -0.142 0.000 0.946 128 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 129 N N 1.114 119.730 118.700 -0.140 0.000 2.530 129 N HA 0.123 nan 4.740 nan 0.000 0.273 129 N C -1.220 174.141 175.510 -0.250 0.000 1.173 129 N CA -0.378 52.562 53.050 -0.183 0.000 0.967 129 N CB 0.738 39.142 38.487 -0.139 0.000 1.109 129 N HN -0.149 8.164 8.380 -0.111 0.000 0.453 130 V N 2.728 122.428 119.914 -0.357 0.000 2.525 130 V HA 0.273 nan 4.120 nan 0.000 0.299 130 V C -1.817 174.103 176.094 -0.290 0.000 1.034 130 V CA -0.927 61.142 62.300 -0.384 0.000 0.863 130 V CB 2.339 33.703 31.823 -0.766 0.000 0.999 130 V HN -0.179 7.789 8.190 -0.370 0.000 0.423 131 D N 7.700 128.001 120.400 -0.165 0.000 2.412 131 D HA 0.616 nan 4.640 nan 0.000 0.224 131 D C -2.142 174.278 176.300 0.200 0.000 1.093 131 D CA -0.581 53.324 54.000 -0.159 0.000 0.850 131 D CB 1.284 41.892 40.800 -0.322 0.000 1.046 131 D HN 0.345 8.649 8.370 -0.110 0.000 0.507 132 L N 5.199 126.535 121.223 0.189 0.000 2.313 132 L HA 0.793 nan 4.340 nan 0.000 0.283 132 L C -2.420 174.519 176.870 0.115 0.000 1.013 132 L CA -0.981 53.965 54.840 0.178 0.000 0.816 132 L CB 3.055 45.159 42.059 0.074 0.000 1.236 132 L HN 0.422 8.705 8.230 0.088 0.000 0.419 133 V N 5.810 125.744 119.914 0.033 0.000 2.459 133 V HA 0.580 nan 4.120 nan 0.000 0.295 133 V C -1.003 175.040 176.094 -0.085 0.000 1.029 133 V CA -1.516 60.709 62.300 -0.125 0.000 0.874 133 V CB 1.933 33.623 31.823 -0.222 0.000 0.985 133 V HN 0.733 9.027 8.190 0.174 0.000 0.438 134 F N 6.881 126.878 119.950 0.078 0.000 2.404 134 F HA 0.616 nan 4.527 nan 0.000 0.345 134 F C -1.568 174.360 175.800 0.213 0.000 1.110 134 F CA -0.880 57.213 58.000 0.155 0.000 1.130 134 F CB 1.780 40.840 39.000 0.100 0.000 1.129 134 F HN 0.446 8.832 8.300 0.144 0.000 0.500 135 L N 5.131 126.623 121.223 0.449 0.000 2.353 135 L HA 0.729 nan 4.340 nan 0.000 0.270 135 L C -2.529 174.686 176.870 0.576 0.000 1.003 135 L CA -1.135 53.942 54.840 0.395 0.000 0.862 135 L CB 2.197 44.355 42.059 0.165 0.000 1.221 135 L HN 0.833 9.329 8.230 0.443 0.000 0.430 136 F N 4.384 124.554 119.950 0.366 0.000 2.458 136 F HA 0.836 nan 4.527 nan 0.000 0.336 136 F C -1.754 174.104 175.800 0.097 0.000 1.114 136 F CA -3.788 54.372 58.000 0.266 0.000 0.987 136 F CB 2.189 41.250 39.000 0.103 0.000 1.130 136 F HN 0.842 9.422 8.300 0.466 0.000 0.458 137 D N 4.115 124.504 120.400 -0.018 0.000 2.450 137 D HA -0.127 nan 4.640 nan 0.000 0.247 137 D C -0.191 176.021 176.300 -0.146 0.000 1.162 137 D CA 1.542 55.219 54.000 -0.537 0.000 0.879 137 D CB 0.673 41.391 40.800 -0.136 0.000 1.163 137 D HN 0.290 8.821 8.370 0.268 0.000 0.472 138 G N 4.863 113.489 108.800 -0.290 0.000 3.993 138 G HA2 0.273 nan 3.960 nan 0.000 0.294 138 G HA3 0.273 nan 3.960 nan 0.000 0.294 138 G C -0.824 174.089 174.900 0.021 0.000 1.043 138 G CA -0.624 44.500 45.100 0.039 0.000 0.839 138 G HN 0.514 8.413 8.290 -0.652 0.000 0.516 139 S N 0.758 116.428 115.700 -0.049 0.000 2.587 139 S HA 0.079 nan 4.470 nan 0.000 0.260 139 S C 0.780 175.354 174.600 -0.044 0.000 1.353 139 S CA 0.829 58.987 58.200 -0.071 0.000 0.995 139 S CB 1.606 64.761 63.200 -0.076 0.000 0.912 139 S HN 0.241 8.807 8.310 -0.102 -0.317 0.568 140 M N 2.080 121.612 119.600 -0.114 0.000 2.175 140 M HA -0.324 nan 4.480 nan 0.000 0.264 140 M C 1.038 177.305 176.300 -0.055 0.000 1.063 140 M CA 3.185 58.398 55.300 -0.145 0.000 1.119 140 M CB 0.153 32.683 32.600 -0.116 0.000 1.377 140 M HN 0.786 8.922 8.290 -0.111 0.087 0.415 141 S N -2.189 113.507 115.700 -0.008 0.000 2.400 141 S HA -0.224 nan 4.470 nan 0.000 0.232 141 S C 0.547 175.199 174.600 0.087 0.000 1.025 141 S CA 1.674 59.903 58.200 0.048 0.000 0.993 141 S CB -0.388 62.832 63.200 0.033 0.000 0.808 141 S HN -0.061 8.213 8.310 -0.030 0.018 0.478 142 L N 2.549 123.844 121.223 0.120 0.000 2.462 142 L HA -0.202 nan 4.340 nan 0.000 0.272 142 L C -0.532 176.396 176.870 0.095 0.000 1.166 142 L CA 0.152 55.048 54.840 0.093 0.000 0.880 142 L CB -0.031 42.106 42.059 0.130 0.000 1.142 142 L HN -0.852 7.421 8.230 0.137 0.039 0.473 143 Q N 3.277 123.048 119.800 -0.048 0.000 2.368 143 Q HA 0.208 nan 4.340 nan 0.000 0.237 143 Q C -0.566 175.424 176.000 -0.016 0.000 0.987 143 Q CA -2.161 53.626 55.803 -0.028 0.000 0.896 143 Q CB 0.049 28.745 28.738 -0.070 0.000 1.241 143 Q HN -0.061 8.475 8.270 -0.159 -0.362 0.485 144 P HA -0.262 nan 4.420 nan 0.000 0.216 144 P C 0.166 177.481 177.300 0.025 0.000 1.153 144 P CA 3.415 66.547 63.100 0.054 0.000 0.858 144 P CB -0.121 31.605 31.700 0.043 0.000 0.789 145 D N -5.171 115.210 120.400 -0.031 0.000 2.269 145 D HA -0.263 nan 4.640 nan 0.000 0.208 145 D C 1.772 177.997 176.300 -0.125 0.000 0.963 145 D CA 2.699 56.666 54.000 -0.056 0.000 0.864 145 D CB -1.187 39.587 40.800 -0.044 0.000 0.936 145 D HN 0.581 8.929 8.370 -0.035 0.000 0.505 146 E N 0.360 120.408 120.200 -0.253 0.000 2.076 146 E HA -0.232 nan 4.350 nan 0.000 0.190 146 E C 2.101 178.500 176.600 -0.336 0.000 0.979 146 E CA 2.247 58.289 56.400 -0.597 0.000 0.807 146 E CB -0.172 28.778 29.700 -1.250 0.000 0.761 146 E HN -0.883 7.225 8.360 -0.217 0.122 0.454 147 F N 1.087 120.823 119.950 -0.357 0.000 2.171 147 F HA -0.352 nan 4.527 nan 0.000 0.300 147 F C 1.581 177.273 175.800 -0.180 0.000 1.090 147 F CA 3.063 60.888 58.000 -0.292 0.000 1.293 147 F CB 0.443 39.118 39.000 -0.543 0.000 1.013 147 F HN 0.059 8.307 8.300 -0.086 0.000 0.486 148 Q N -1.006 118.713 119.800 -0.135 0.000 2.119 148 Q HA -0.332 nan 4.340 nan 0.000 0.201 148 Q C 2.201 178.084 176.000 -0.195 0.000 0.972 148 Q CA 2.868 58.562 55.803 -0.181 0.000 0.847 148 Q CB -0.552 28.143 28.738 -0.073 0.000 0.903 148 Q HN 0.032 8.205 8.270 -0.023 0.083 0.433 149 K N -0.074 120.255 120.400 -0.119 0.000 2.147 149 K HA -0.266 nan 4.320 nan 0.000 0.205 149 K C 2.725 179.290 176.600 -0.058 0.000 1.049 149 K CA 3.231 59.486 56.287 -0.053 0.000 0.936 149 K CB -0.309 32.219 32.500 0.046 0.000 0.722 149 K HN -0.527 7.576 8.250 -0.109 0.082 0.446 150 I N 0.140 120.649 120.570 -0.101 0.000 2.252 150 I HA -0.468 nan 4.170 nan 0.000 0.245 150 I C 1.552 177.480 176.117 -0.314 0.000 1.102 150 I CA 3.902 65.128 61.300 -0.123 0.000 1.385 150 I CB -0.066 37.872 38.000 -0.104 0.000 1.064 150 I HN -0.514 7.520 8.210 -0.121 0.103 0.414 151 L N -0.633 120.291 121.223 -0.499 0.000 2.056 151 L HA -0.496 nan 4.340 nan 0.000 0.207 151 L C 2.046 178.662 176.870 -0.423 0.000 1.078 151 L CA 3.455 57.948 54.840 -0.579 0.000 0.749 151 L CB -0.751 40.973 42.059 -0.558 0.000 0.901 151 L HN -0.634 7.207 8.230 -0.522 0.076 0.433 152 D N -0.225 119.995 120.400 -0.300 0.000 2.123 152 D HA -0.313 nan 4.640 nan 0.000 0.196 152 D C 2.387 178.496 176.300 -0.319 0.000 0.992 152 D CA 3.431 57.272 54.000 -0.265 0.000 0.833 152 D CB -0.489 40.208 40.800 -0.171 0.000 0.954 152 D HN 0.117 8.261 8.370 -0.267 0.066 0.455 153 F N 1.316 121.039 119.950 -0.379 0.000 2.102 153 F HA -0.389 nan 4.527 nan 0.000 0.298 153 F C 1.279 176.757 175.800 -0.537 0.000 1.105 153 F CA 3.515 61.276 58.000 -0.399 0.000 1.239 153 F CB 0.162 39.018 39.000 -0.240 0.000 0.991 153 F HN -0.362 7.902 8.300 -0.059 0.000 0.474 154 M N -1.475 117.710 119.600 -0.692 0.000 2.080 154 M HA -0.615 nan 4.480 nan 0.000 0.260 154 M C 2.166 177.879 176.300 -0.979 0.000 1.068 154 M CA 4.430 59.012 55.300 -1.197 0.000 1.109 154 M CB -0.204 31.656 32.600 -1.234 0.000 1.342 154 M HN -0.383 7.656 8.290 -0.418 0.000 0.405 155 K N -1.025 118.961 120.400 -0.691 0.000 2.097 155 K HA -0.374 nan 4.320 nan 0.000 0.205 155 K C 2.434 178.698 176.600 -0.560 0.000 1.050 155 K CA 3.464 59.431 56.287 -0.534 0.000 0.938 155 K CB -0.371 31.894 32.500 -0.392 0.000 0.718 155 K HN -0.068 7.813 8.250 -0.616 0.000 0.442 156 D N 0.547 120.514 120.400 -0.721 0.000 2.104 156 D HA -0.231 nan 4.640 nan 0.000 0.194 156 D C 2.471 178.252 176.300 -0.865 0.000 0.994 156 D CA 3.411 56.836 54.000 -0.957 0.000 0.830 156 D CB -0.273 39.505 40.800 -1.704 0.000 0.959 156 D HN -0.070 7.864 8.370 -0.728 0.000 0.452 157 V N 0.597 119.991 119.914 -0.868 0.000 2.261 157 V HA -0.450 nan 4.120 nan 0.000 0.246 157 V C 1.994 177.878 176.094 -0.349 0.000 1.047 157 V CA 4.529 66.564 62.300 -0.442 0.000 1.015 157 V CB -0.487 31.090 31.823 -0.410 0.000 0.642 157 V HN -0.090 7.462 8.190 -1.063 0.000 0.446 158 M N -2.709 116.555 119.600 -0.560 0.000 2.108 158 M HA -0.512 nan 4.480 nan 0.000 0.261 158 M C 1.954 178.114 176.300 -0.233 0.000 1.066 158 M CA 4.111 59.017 55.300 -0.657 0.000 1.107 158 M CB -0.203 31.970 32.600 -0.712 0.000 1.356 158 M HN -0.276 7.630 8.290 -0.640 0.000 0.406 159 K N -3.288 116.987 120.400 -0.208 0.000 2.057 159 K HA -0.281 nan 4.320 nan 0.000 0.206 159 K C 2.240 178.832 176.600 -0.013 0.000 1.050 159 K CA 2.730 58.963 56.287 -0.089 0.000 0.935 159 K CB -0.007 32.421 32.500 -0.120 0.000 0.715 159 K HN -0.064 8.001 8.250 -0.309 0.000 0.439 160 K N 0.363 120.768 120.400 0.009 0.000 2.097 160 K HA -0.202 nan 4.320 nan 0.000 0.206 160 K C 1.598 178.226 176.600 0.047 0.000 1.049 160 K CA 2.317 58.645 56.287 0.068 0.000 0.933 160 K CB -0.187 32.413 32.500 0.167 0.000 0.717 160 K HN -0.559 7.669 8.250 -0.038 0.000 0.442 161 L N -1.583 119.670 121.223 0.049 0.000 2.653 161 L HA 0.227 nan 4.340 nan 0.000 0.232 161 L C -0.745 176.268 176.870 0.238 0.000 1.169 161 L CA -1.284 53.616 54.840 0.101 0.000 0.951 161 L CB -0.683 41.405 42.059 0.048 0.000 1.181 161 L HN -0.264 7.882 8.230 0.013 0.092 0.460 162 S N 0.454 116.269 115.700 0.192 0.000 2.572 162 S HA -0.162 nan 4.470 nan 0.000 0.279 162 S C 0.295 175.005 174.600 0.184 0.000 1.341 162 S CA 1.211 59.548 58.200 0.230 0.000 1.043 162 S CB 0.484 63.766 63.200 0.136 0.000 0.887 162 S HN -0.413 7.791 8.310 0.121 0.178 0.516 163 N N -1.084 117.731 118.700 0.191 0.000 2.776 163 N HA -0.377 nan 4.740 nan 0.000 0.250 163 N C -1.024 174.570 175.510 0.141 0.000 1.112 163 N CA 1.026 54.156 53.050 0.134 0.000 0.733 163 N CB -1.768 36.770 38.487 0.085 0.000 1.097 163 N HN 0.637 9.164 8.380 0.245 0.000 0.558 164 T N -4.690 109.982 114.554 0.196 0.000 2.768 164 T HA 0.305 nan 4.350 nan 0.000 0.268 164 T C 0.480 175.288 174.700 0.179 0.000 0.969 164 T CA -1.655 60.565 62.100 0.201 0.000 1.008 164 T CB 2.359 71.403 68.868 0.293 0.000 1.371 164 T HN -0.726 7.641 8.240 0.251 0.023 0.587 165 S N -0.887 114.898 115.700 0.142 0.000 2.561 165 S HA 0.181 nan 4.470 nan 0.000 0.225 165 S C -0.216 174.345 174.600 -0.066 0.000 0.977 165 S CA 1.655 59.860 58.200 0.008 0.000 0.926 165 S CB 0.209 63.360 63.200 -0.081 0.000 0.769 165 S HN 0.308 8.719 8.310 0.169 0.000 0.533 166 Y N 0.946 121.191 120.300 -0.093 0.000 2.309 166 Y HA -0.042 nan 4.550 nan 0.000 0.327 166 Y C -1.549 174.097 175.900 -0.423 0.000 1.172 166 Y CA 0.658 58.563 58.100 -0.324 0.000 1.280 166 Y CB 0.559 38.760 38.460 -0.431 0.000 1.234 166 Y HN -0.739 7.708 8.280 0.391 0.068 0.512 167 Q N -0.495 119.045 119.800 -0.433 0.000 2.359 167 Q HA 0.411 nan 4.340 nan 0.000 0.274 167 Q C -2.354 173.393 176.000 -0.421 0.000 1.074 167 Q CA -1.805 53.856 55.803 -0.236 0.000 0.810 167 Q CB 4.150 32.974 28.738 0.143 0.000 1.342 167 Q HN 0.225 8.234 8.270 -0.434 0.000 0.427 168 F N 0.996 120.832 119.950 -0.189 0.000 2.579 168 F HA 0.907 nan 4.527 nan 0.000 0.324 168 F C -1.447 174.373 175.800 0.033 0.000 1.058 168 F CA -2.284 55.726 58.000 0.016 0.000 0.944 168 F CB 4.339 43.310 39.000 -0.049 0.000 1.245 168 F HN 0.133 7.941 8.300 -0.821 0.000 0.477 169 A N -2.255 120.442 122.820 -0.206 0.000 2.539 169 A HA 0.803 nan 4.320 nan 0.000 0.296 169 A C -2.722 174.436 177.584 -0.710 0.000 1.073 169 A CA -1.586 49.961 52.037 -0.817 0.000 0.700 169 A CB 4.017 22.181 19.000 -1.393 0.000 1.296 169 A HN 0.272 8.380 8.150 -0.070 0.000 0.405 170 A N 0.210 122.384 122.820 -1.076 0.000 2.393 170 A HA 0.946 nan 4.320 nan 0.000 0.306 170 A C -2.387 175.130 177.584 -0.111 0.000 1.050 170 A CA -1.320 50.488 52.037 -0.381 0.000 0.724 170 A CB 2.796 21.583 19.000 -0.355 0.000 1.248 170 A HN 0.220 7.453 8.150 -1.528 0.000 0.424 171 V N 2.339 122.348 119.914 0.157 0.000 2.577 171 V HA 0.537 nan 4.120 nan 0.000 0.303 171 V C -1.978 174.085 176.094 -0.052 0.000 1.042 171 V CA -0.949 61.419 62.300 0.113 0.000 0.872 171 V CB 3.051 34.957 31.823 0.139 0.000 0.998 171 V HN 0.915 9.279 8.190 0.290 0.000 0.423 172 Q N 7.014 126.613 119.800 -0.335 0.000 2.243 172 Q HA 0.758 nan 4.340 nan 0.000 0.252 172 Q C -2.006 173.863 176.000 -0.220 0.000 0.909 172 Q CA -1.610 53.663 55.803 -0.882 0.000 0.922 172 Q CB 2.876 31.157 28.738 -0.762 0.000 1.215 172 Q HN 0.447 8.644 8.270 -0.121 0.000 0.427 173 F N 3.250 123.031 119.950 -0.282 0.000 2.588 173 F HA 0.961 nan 4.527 nan 0.000 0.314 173 F C -2.428 173.350 175.800 -0.036 0.000 1.069 173 F CA -2.686 55.285 58.000 -0.048 0.000 0.931 173 F CB 3.074 42.119 39.000 0.076 0.000 1.260 173 F HN 0.478 8.531 8.300 -0.411 0.000 0.465 174 S N -0.493 115.196 115.700 -0.018 0.000 4.703 174 S HA 0.139 nan 4.470 nan 0.000 0.171 174 S C 1.018 175.629 174.600 0.018 0.000 1.296 174 S CA 0.866 58.993 58.200 -0.121 0.000 1.062 174 S CB 0.438 63.536 63.200 -0.170 0.000 2.076 174 S HN 0.351 8.754 8.310 0.154 0.000 0.699 175 T N 4.102 118.608 114.554 -0.081 0.000 2.894 175 T HA 0.051 nan 4.350 nan 0.000 0.258 175 T C 0.107 174.652 174.700 -0.257 0.000 1.043 175 T CA 2.388 64.432 62.100 -0.094 0.000 1.141 175 T CB 0.082 68.886 68.868 -0.106 0.000 0.873 175 T HN 0.196 8.364 8.240 -0.121 0.000 0.449 176 S N -1.686 113.777 115.700 -0.395 0.000 2.823 176 S HA 0.374 nan 4.470 nan 0.000 0.316 176 S C -2.043 172.072 174.600 -0.807 0.000 1.116 176 S CA -1.787 55.884 58.200 -0.882 0.000 0.911 176 S CB 1.511 64.355 63.200 -0.592 0.000 1.276 176 S HN -0.313 7.833 8.310 -0.273 0.000 0.565 177 Y N -2.638 117.502 120.300 -0.267 0.000 2.499 177 Y HA 0.678 nan 4.550 nan 0.000 0.347 177 Y C -1.479 174.167 175.900 -0.424 0.000 0.987 177 Y CA -2.021 55.832 58.100 -0.411 0.000 1.044 177 Y CB 2.418 40.376 38.460 -0.837 0.000 1.245 177 Y HN -0.086 7.579 8.280 -1.024 0.000 0.461 178 K N 1.993 122.323 120.400 -0.117 0.000 2.615 178 K HA 0.339 nan 4.320 nan 0.000 0.249 178 K C -1.285 175.363 176.600 0.080 0.000 0.977 178 K CA -0.769 55.505 56.287 -0.022 0.000 0.833 178 K CB 3.887 36.381 32.500 -0.010 0.000 1.208 178 K HN 0.775 8.994 8.250 -0.051 0.000 0.443 179 T N 10.062 124.721 114.554 0.175 0.000 2.769 179 T HA 0.056 nan 4.350 nan 0.000 0.293 179 T C 0.311 175.071 174.700 0.102 0.000 0.931 179 T CA 1.505 63.684 62.100 0.132 0.000 1.139 179 T CB -0.385 68.560 68.868 0.129 0.000 0.881 179 T HN 0.638 9.018 8.240 0.233 0.000 0.532 180 E N 6.035 126.289 120.200 0.090 0.000 2.216 180 E HA -0.033 nan 4.350 nan 0.000 0.192 180 E C -0.102 176.669 176.600 0.285 0.000 0.988 180 E CA 1.180 57.697 56.400 0.195 0.000 0.834 180 E CB 1.004 30.881 29.700 0.295 0.000 0.772 180 E HN 0.481 8.871 8.360 0.050 0.000 0.479 181 F N -7.231 112.785 119.950 0.110 0.000 2.669 181 F HA 0.226 nan 4.527 nan 0.000 0.315 181 F C -3.061 172.750 175.800 0.019 0.000 1.109 181 F CA -1.769 56.282 58.000 0.085 0.000 1.028 181 F CB 1.509 40.573 39.000 0.106 0.000 1.287 181 F HN -0.818 7.353 8.300 -0.178 0.022 0.452 182 D N 0.496 121.005 120.400 0.181 0.000 2.549 182 D HA 0.574 nan 4.640 nan 0.000 0.270 182 D C 0.926 177.317 176.300 0.152 0.000 1.181 182 D CA -1.866 52.113 54.000 -0.035 0.000 1.070 182 D CB 1.660 42.445 40.800 -0.025 0.000 1.154 182 D HN 0.348 9.250 8.370 0.264 -0.373 0.602 183 F N -1.176 118.879 119.950 0.174 0.000 2.126 183 F HA -0.303 nan 4.527 nan 0.000 0.299 183 F C 2.179 178.131 175.800 0.253 0.000 1.096 183 F CA 4.302 62.436 58.000 0.222 0.000 1.255 183 F CB -0.373 38.685 39.000 0.097 0.000 0.997 183 F HN -0.067 8.129 8.300 -0.173 0.000 0.479 184 S N 0.275 116.185 115.700 0.349 0.000 2.368 184 S HA -0.393 nan 4.470 nan 0.000 0.225 184 S C 2.080 176.805 174.600 0.209 0.000 1.030 184 S CA 3.595 61.935 58.200 0.234 0.000 0.999 184 S CB -0.288 63.013 63.200 0.167 0.000 0.844 184 S HN -0.521 8.092 8.310 0.311 -0.117 0.459 185 D N 2.113 122.658 120.400 0.242 0.000 2.117 185 D HA -0.261 nan 4.640 nan 0.000 0.197 185 D C 1.956 178.357 176.300 0.169 0.000 0.987 185 D CA 3.222 57.342 54.000 0.201 0.000 0.829 185 D CB -0.522 40.439 40.800 0.269 0.000 0.961 185 D HN -0.473 8.333 8.370 0.262 -0.279 0.460 186 Y N 0.648 121.061 120.300 0.188 0.000 2.128 186 Y HA -0.401 nan 4.550 nan 0.000 0.284 186 Y C 1.442 177.412 175.900 0.116 0.000 1.154 186 Y CA 3.488 61.665 58.100 0.128 0.000 1.149 186 Y CB 0.153 38.826 38.460 0.355 0.000 0.976 186 Y HN -0.403 8.194 8.280 0.529 0.000 0.505 187 V N -2.428 117.500 119.914 0.023 0.000 2.295 187 V HA -0.414 nan 4.120 nan 0.000 0.246 187 V C 2.183 178.214 176.094 -0.105 0.000 1.049 187 V CA 3.256 65.509 62.300 -0.078 0.000 1.024 187 V CB -0.524 31.343 31.823 0.072 0.000 0.648 187 V HN -0.351 8.003 8.190 0.274 0.000 0.447 188 K N -0.526 119.854 120.400 -0.033 0.000 2.057 188 K HA -0.257 nan 4.320 nan 0.000 0.207 188 K C 1.077 177.634 176.600 -0.071 0.000 1.049 188 K CA 2.346 58.615 56.287 -0.031 0.000 0.931 188 K CB 0.465 32.972 32.500 0.011 0.000 0.714 188 K HN -0.179 8.085 8.250 0.024 0.000 0.440 189 R N -0.252 120.183 120.500 -0.109 0.000 2.607 189 R HA 0.200 nan 4.340 nan 0.000 0.278 189 R C -1.472 174.694 176.300 -0.223 0.000 1.637 189 R CA -1.600 54.422 56.100 -0.131 0.000 1.325 189 R CB 0.785 31.033 30.300 -0.086 0.000 1.211 189 R HN -0.291 7.916 8.270 -0.105 0.000 0.565 190 K N 3.997 124.220 120.400 -0.295 0.000 2.989 190 K HA -0.059 nan 4.320 nan 0.000 0.264 190 K C -0.728 175.773 176.600 -0.165 0.000 1.228 190 K CA 0.351 56.396 56.287 -0.404 0.000 1.186 190 K CB -1.504 30.733 32.500 -0.439 0.000 1.409 190 K HN 0.416 8.520 8.250 -0.243 0.000 0.271 191 D N 2.064 122.376 120.400 -0.147 0.000 2.389 191 D HA 0.339 nan 4.640 nan 0.000 0.256 191 D C -1.315 174.888 176.300 -0.162 0.000 1.239 191 D CA -3.292 50.636 54.000 -0.121 0.000 0.925 191 D CB 1.355 42.086 40.800 -0.114 0.000 1.145 191 D HN 0.014 8.213 8.370 -0.182 0.062 0.542 192 P HA -0.238 nan 4.420 nan 0.000 0.215 192 P C 1.065 178.233 177.300 -0.219 0.000 1.153 192 P CA 2.276 65.239 63.100 -0.229 0.000 0.853 192 P CB 0.582 32.146 31.700 -0.226 0.000 0.788 193 D N -1.238 119.053 120.400 -0.181 0.000 2.097 193 D HA -0.242 nan 4.640 nan 0.000 0.195 193 D C 2.267 178.470 176.300 -0.162 0.000 0.989 193 D CA 3.176 57.078 54.000 -0.165 0.000 0.827 193 D CB -0.631 40.087 40.800 -0.137 0.000 0.966 193 D HN -0.315 8.075 8.370 -0.162 -0.117 0.456 194 A N -0.463 122.262 122.820 -0.158 0.000 1.969 194 A HA -0.126 nan 4.320 nan 0.000 0.218 194 A C 2.503 179.980 177.584 -0.177 0.000 1.169 194 A CA 2.484 54.425 52.037 -0.160 0.000 0.635 194 A CB -0.199 18.725 19.000 -0.128 0.000 0.810 194 A HN -0.552 7.798 8.150 -0.149 -0.289 0.445 195 L N -3.041 118.053 121.223 -0.214 0.000 2.201 195 L HA -0.230 nan 4.340 nan 0.000 0.212 195 L C 0.997 177.828 176.870 -0.066 0.000 1.105 195 L CA 2.630 57.316 54.840 -0.257 0.000 0.775 195 L CB 0.223 41.853 42.059 -0.716 0.000 0.913 195 L HN 0.025 7.907 8.230 -0.231 0.210 0.440 196 L N -6.612 114.563 121.223 -0.080 0.000 2.910 196 L HA 0.279 nan 4.340 nan 0.000 0.252 196 L C 0.304 177.147 176.870 -0.046 0.000 1.195 196 L CA -0.818 54.022 54.840 0.001 0.000 1.003 196 L CB -0.394 41.628 42.059 -0.061 0.000 1.328 196 L HN -0.386 7.726 8.230 -0.148 0.030 0.540 197 K N 0.162 120.476 120.400 -0.144 0.000 2.365 197 K HA -0.207 nan 4.320 nan 0.000 0.199 197 K C 0.933 177.443 176.600 -0.151 0.000 1.045 197 K CA 2.480 58.646 56.287 -0.203 0.000 0.962 197 K CB -0.220 32.078 32.500 -0.336 0.000 0.759 197 K HN -0.815 7.267 8.250 -0.181 0.060 0.469 198 H N -3.045 116.068 119.070 0.071 0.000 2.586 198 H HA 0.102 nan 4.556 nan 0.000 0.273 198 H C -0.490 174.909 175.328 0.118 0.000 0.997 198 H CA -1.138 54.959 56.048 0.083 0.000 1.177 198 H CB 0.243 30.052 29.762 0.077 0.000 1.471 198 H HN -0.288 7.935 8.280 -0.014 0.048 0.538 199 V N 1.453 121.515 119.914 0.246 0.000 2.557 199 V HA -0.239 nan 4.120 nan 0.000 0.301 199 V C 0.084 176.351 176.094 0.289 0.000 1.026 199 V CA 1.184 63.660 62.300 0.292 0.000 1.137 199 V CB -0.504 31.519 31.823 0.333 0.000 0.917 199 V HN -0.780 7.469 8.190 0.188 0.053 0.484 200 K N 5.270 125.818 120.400 0.247 0.000 2.358 200 K HA 0.227 nan 4.320 nan 0.000 0.260 200 K C -1.443 175.220 176.600 0.105 0.000 0.956 200 K CA -2.468 53.915 56.287 0.160 0.000 0.834 200 K CB 1.134 33.683 32.500 0.083 0.000 1.102 200 K HN 0.364 8.755 8.250 0.235 0.000 0.431 201 H N 4.854 123.790 119.070 -0.224 0.000 3.184 201 H HA -0.136 nan 4.556 nan 0.000 0.274 201 H C 0.128 175.230 175.328 -0.375 0.000 0.962 201 H CA 0.213 55.838 56.048 -0.705 0.000 1.441 201 H CB 0.254 29.379 29.762 -1.061 0.000 1.518 201 H HN 0.364 8.670 8.280 0.043 0.000 0.539 202 M N 6.531 126.032 119.600 -0.165 0.000 2.149 202 M HA -0.360 nan 4.480 nan 0.000 0.261 202 M C 0.570 176.677 176.300 -0.322 0.000 1.064 202 M CA 2.083 57.265 55.300 -0.198 0.000 1.102 202 M CB 0.482 32.994 32.600 -0.147 0.000 1.369 202 M HN 0.675 8.922 8.290 -0.071 0.000 0.408 203 L N -4.931 115.977 121.223 -0.525 0.000 3.634 203 L HA -0.459 nan 4.340 nan 0.000 0.423 203 L C -1.019 175.682 176.870 -0.283 0.000 1.253 203 L CA 0.740 55.249 54.840 -0.552 0.000 0.885 203 L CB -2.067 39.647 42.059 -0.576 0.000 1.789 203 L HN -0.259 7.665 8.230 -0.511 0.000 0.904 204 L N -4.279 116.819 121.223 -0.207 0.000 2.845 204 L HA 0.549 nan 4.340 nan 0.000 0.223 204 L C -0.323 176.484 176.870 -0.105 0.000 1.981 204 L CA -1.569 53.186 54.840 -0.141 0.000 2.671 204 L CB 1.801 43.783 42.059 -0.128 0.000 2.610 204 L HN -0.500 7.606 8.230 -0.207 0.000 0.629 205 L N -3.422 117.758 121.223 -0.071 0.000 2.946 205 L HA 0.162 nan 4.340 nan 0.000 0.189 205 L C -0.102 176.764 176.870 -0.006 0.000 1.249 205 L CA 0.413 55.236 54.840 -0.029 0.000 1.098 205 L CB 0.923 42.983 42.059 0.003 0.000 2.064 205 L HN -0.335 7.852 8.230 -0.072 0.000 0.522 206 T N 0.244 114.844 114.554 0.076 0.000 3.542 206 T HA 0.252 nan 4.350 nan 0.000 0.276 206 T C -0.818 174.080 174.700 0.329 0.000 1.412 206 T CA -0.229 61.986 62.100 0.192 0.000 1.664 206 T CB -1.068 67.890 68.868 0.150 0.000 0.863 206 T HN -0.079 8.209 8.240 0.081 0.000 0.661 207 N N 6.923 125.849 118.700 0.376 0.000 3.124 207 N HA 0.338 nan 4.740 nan 0.000 0.284 207 N C 0.607 176.261 175.510 0.240 0.000 1.209 207 N CA -1.080 52.170 53.050 0.334 0.000 1.149 207 N CB -1.168 37.512 38.487 0.320 0.000 1.434 207 N HN 0.448 9.051 8.380 0.372 0.000 0.529 208 T N 3.572 118.154 114.554 0.046 0.000 2.821 208 T HA -0.204 nan 4.350 nan 0.000 0.267 208 T C 1.752 176.126 174.700 -0.545 0.000 1.046 208 T CA 4.299 66.081 62.100 -0.530 0.000 1.139 208 T CB -0.332 68.115 68.868 -0.702 0.000 0.871 208 T HN -0.107 8.192 8.240 0.174 0.046 0.454 209 F N 1.773 121.590 119.950 -0.222 0.000 2.075 209 F HA -0.380 nan 4.527 nan 0.000 0.297 209 F C 1.738 177.465 175.800 -0.122 0.000 1.113 209 F CA 3.993 61.953 58.000 -0.067 0.000 1.218 209 F CB -0.393 38.671 39.000 0.107 0.000 0.984 209 F HN -0.613 8.177 8.300 0.245 -0.343 0.472 210 G N -2.465 106.417 108.800 0.138 0.000 2.440 210 G HA2 -0.460 nan 3.960 nan 0.000 0.218 210 G HA3 -0.460 nan 3.960 nan 0.000 0.218 210 G C 0.609 175.195 174.900 -0.524 0.000 1.154 210 G CA 1.904 47.007 45.100 0.006 0.000 0.767 210 G HN 0.115 8.898 8.290 0.247 -0.344 0.552 211 A N 2.194 124.608 122.820 -0.677 0.000 1.883 211 A HA -0.278 nan 4.320 nan 0.000 0.217 211 A C 2.069 179.340 177.584 -0.522 0.000 1.186 211 A CA 2.919 54.406 52.037 -0.918 0.000 0.624 211 A CB -0.696 17.793 19.000 -0.852 0.000 0.822 211 A HN -0.233 7.712 8.150 -0.329 0.007 0.444 212 I N -2.185 118.130 120.570 -0.425 0.000 2.226 212 I HA -0.631 nan 4.170 nan 0.000 0.245 212 I C 1.976 178.021 176.117 -0.119 0.000 1.100 212 I CA 4.217 65.370 61.300 -0.246 0.000 1.374 212 I CB -0.475 37.375 38.000 -0.251 0.000 1.057 212 I HN -0.015 7.902 8.210 -0.488 0.000 0.413 213 N N -0.070 118.568 118.700 -0.104 0.000 2.244 213 N HA -0.317 nan 4.740 nan 0.000 0.183 213 N C 2.234 177.725 175.510 -0.031 0.000 1.016 213 N CA 3.387 56.418 53.050 -0.031 0.000 0.866 213 N CB -0.138 38.357 38.487 0.015 0.000 0.980 213 N HN -0.403 7.896 8.380 -0.135 0.000 0.430 214 Y N 2.008 122.161 120.300 -0.246 0.000 2.181 214 Y HA -0.396 nan 4.550 nan 0.000 0.288 214 Y C 1.837 177.682 175.900 -0.091 0.000 1.146 214 Y CA 4.094 62.075 58.100 -0.197 0.000 1.164 214 Y CB 0.110 38.319 38.460 -0.419 0.000 0.982 214 Y HN -0.043 8.033 8.280 -0.173 0.100 0.515 215 V N -0.821 119.069 119.914 -0.040 0.000 2.295 215 V HA -0.586 nan 4.120 nan 0.000 0.246 215 V C 1.651 177.795 176.094 0.082 0.000 1.049 215 V CA 4.333 66.617 62.300 -0.027 0.000 1.024 215 V CB -1.324 30.536 31.823 0.062 0.000 0.648 215 V HN -0.272 7.919 8.190 0.002 0.000 0.447 216 A N -2.191 120.683 122.820 0.091 0.000 1.908 216 A HA -0.334 nan 4.320 nan 0.000 0.218 216 A C 1.431 179.061 177.584 0.076 0.000 1.181 216 A CA 3.608 55.713 52.037 0.114 0.000 0.627 216 A CB -0.281 18.735 19.000 0.027 0.000 0.818 216 A HN -0.070 8.101 8.150 0.035 0.000 0.445 217 T N -8.294 106.252 114.554 -0.014 0.000 2.990 217 T HA 0.224 nan 4.350 nan 0.000 0.250 217 T C 1.842 176.479 174.700 -0.104 0.000 1.041 217 T CA 1.468 63.548 62.100 -0.034 0.000 1.010 217 T CB 0.646 69.499 68.868 -0.025 0.000 1.003 217 T HN -0.497 7.711 8.240 -0.053 0.000 0.499 218 E N -0.355 119.678 120.200 -0.278 0.000 2.490 218 E HA 0.219 nan 4.350 nan 0.000 0.209 218 E C 0.309 176.693 176.600 -0.359 0.000 0.971 218 E CA 0.717 56.865 56.400 -0.420 0.000 0.988 218 E CB 0.391 29.530 29.700 -0.935 0.000 1.029 218 E HN 0.388 8.450 8.360 -0.324 0.104 0.496 219 V N -2.080 117.669 119.914 -0.275 0.000 2.854 219 V HA 0.045 nan 4.120 nan 0.000 0.236 219 V C 0.511 176.564 176.094 -0.068 0.000 1.157 219 V CA 2.011 64.172 62.300 -0.232 0.000 1.187 219 V CB 1.612 33.224 31.823 -0.353 0.000 0.949 219 V HN -0.564 7.492 8.190 -0.223 0.000 0.488 220 F N 1.857 121.854 119.950 0.077 0.000 2.679 220 F HA -0.099 nan 4.527 nan 0.000 0.351 220 F C -0.899 174.940 175.800 0.066 0.000 1.279 220 F CA 0.913 59.002 58.000 0.148 0.000 1.227 220 F CB -1.734 37.313 39.000 0.078 0.000 1.623 220 F HN -0.640 7.775 8.300 0.191 0.000 0.666 221 R N 0.972 121.596 120.500 0.207 0.000 2.575 221 R HA 0.342 nan 4.340 nan 0.000 0.293 221 R C -0.121 176.248 176.300 0.115 0.000 0.983 221 R CA -2.432 53.742 56.100 0.123 0.000 0.887 221 R CB 2.058 32.402 30.300 0.072 0.000 1.184 221 R HN -0.300 8.073 8.270 0.229 0.034 0.445 222 E N 5.404 125.649 120.200 0.075 0.000 2.160 222 E HA -0.348 nan 4.350 nan 0.000 0.195 222 E C 1.312 177.951 176.600 0.064 0.000 0.991 222 E CA 3.499 59.932 56.400 0.056 0.000 0.810 222 E CB 0.027 29.745 29.700 0.031 0.000 0.742 222 E HN 0.765 9.163 8.360 0.064 0.000 0.466 223 E N -2.425 117.813 120.200 0.062 0.000 2.268 223 E HA -0.211 nan 4.350 nan 0.000 0.195 223 E C 1.127 177.776 176.600 0.081 0.000 0.995 223 E CA 2.092 58.528 56.400 0.061 0.000 0.836 223 E CB -0.574 29.155 29.700 0.049 0.000 0.763 223 E HN 0.501 8.874 8.360 0.058 0.021 0.491 224 L N -3.338 117.948 121.223 0.105 0.000 2.685 224 L HA 0.052 nan 4.340 nan 0.000 0.233 224 L C 0.223 177.224 176.870 0.219 0.000 1.173 224 L CA -0.604 54.318 54.840 0.136 0.000 0.961 224 L CB -0.761 41.365 42.059 0.111 0.000 1.217 224 L HN -0.414 7.712 8.230 0.104 0.166 0.478 225 G N -1.934 106.976 108.800 0.183 0.000 2.213 225 G HA2 -0.392 nan 3.960 nan 0.000 0.236 225 G HA3 -0.392 nan 3.960 nan 0.000 0.236 225 G C -0.549 174.406 174.900 0.092 0.000 0.991 225 G CA -0.121 45.099 45.100 0.200 0.000 0.629 225 G HN -0.247 7.946 8.290 0.129 0.174 0.517 226 A N 0.959 123.817 122.820 0.062 0.000 2.511 226 A HA -0.118 nan 4.320 nan 0.000 0.242 226 A C -0.256 177.248 177.584 -0.133 0.000 1.069 226 A CA 0.248 52.150 52.037 -0.226 0.000 0.763 226 A CB 0.729 19.725 19.000 -0.007 0.000 1.001 226 A HN -0.601 7.605 8.150 0.198 0.063 0.498 227 R N 4.160 124.540 120.500 -0.199 0.000 2.216 227 R HA 0.244 nan 4.340 nan 0.000 0.332 227 R C -1.063 175.186 176.300 -0.085 0.000 1.056 227 R CA -2.641 53.390 56.100 -0.115 0.000 0.901 227 R CB -0.388 29.835 30.300 -0.129 0.000 1.039 227 R HN 0.095 8.477 8.270 -0.341 -0.317 0.456 228 P HA -0.331 nan 4.420 nan 0.000 0.229 228 P C -0.253 177.014 177.300 -0.055 0.000 1.147 228 P CA 2.495 65.570 63.100 -0.041 0.000 0.949 228 P CB 0.111 31.792 31.700 -0.032 0.000 0.786 229 D N -5.721 114.641 120.400 -0.064 0.000 2.501 229 D HA 0.122 nan 4.640 nan 0.000 0.224 229 D C -0.922 175.326 176.300 -0.088 0.000 1.202 229 D CA -0.671 53.286 54.000 -0.071 0.000 0.829 229 D CB 0.172 40.937 40.800 -0.058 0.000 1.023 229 D HN -0.156 8.177 8.370 -0.062 0.000 0.499 230 A N 0.470 123.229 122.820 -0.103 0.000 2.406 230 A HA 0.089 nan 4.320 nan 0.000 0.243 230 A C 0.265 177.773 177.584 -0.126 0.000 1.082 230 A CA 0.311 52.273 52.037 -0.125 0.000 0.786 230 A CB 0.697 19.603 19.000 -0.157 0.000 1.029 230 A HN -0.354 7.736 8.150 -0.101 0.000 0.495 231 T N 3.465 117.941 114.554 -0.130 0.000 2.779 231 T HA -0.053 nan 4.350 nan 0.000 0.296 231 T C -0.304 174.335 174.700 -0.102 0.000 0.938 231 T CA 1.014 63.044 62.100 -0.116 0.000 1.119 231 T CB 0.083 68.891 68.868 -0.099 0.000 0.891 231 T HN 0.313 8.365 8.240 -0.147 0.100 0.526 232 K N 6.634 126.942 120.400 -0.155 0.000 2.297 232 K HA 0.546 nan 4.320 nan 0.000 0.286 232 K C -1.529 175.037 176.600 -0.056 0.000 1.053 232 K CA 0.189 56.352 56.287 -0.206 0.000 0.940 232 K CB 0.748 32.817 32.500 -0.718 0.000 1.019 232 K HN 0.316 8.454 8.250 -0.186 0.000 0.475 233 V N 4.224 124.234 119.914 0.160 0.000 2.709 233 V HA 0.774 nan 4.120 nan 0.000 0.308 233 V C -2.207 174.058 176.094 0.284 0.000 1.062 233 V CA -1.043 61.376 62.300 0.198 0.000 0.901 233 V CB 3.704 35.660 31.823 0.220 0.000 1.003 233 V HN 0.446 8.839 8.190 0.338 0.000 0.425 234 L N 6.367 127.733 121.223 0.237 0.000 2.376 234 L HA 0.868 nan 4.340 nan 0.000 0.275 234 L C -2.512 174.496 176.870 0.231 0.000 0.987 234 L CA -1.268 53.703 54.840 0.219 0.000 0.828 234 L CB 3.836 46.009 42.059 0.189 0.000 1.249 234 L HN 0.846 9.208 8.230 0.220 0.000 0.409 235 I N 7.577 128.260 120.570 0.188 0.000 2.337 235 I HA 0.422 nan 4.170 nan 0.000 0.285 235 I C -1.138 175.163 176.117 0.306 0.000 1.041 235 I CA -2.159 59.305 61.300 0.272 0.000 1.199 235 I CB -0.692 37.466 38.000 0.262 0.000 1.370 235 I HN 0.967 9.239 8.210 0.103 0.000 0.470 236 I N 8.642 129.367 120.570 0.258 0.000 2.342 236 I HA 0.405 nan 4.170 nan 0.000 0.291 236 I C -1.390 174.878 176.117 0.251 0.000 1.010 236 I CA 0.044 61.480 61.300 0.227 0.000 1.308 236 I CB 0.819 38.874 38.000 0.093 0.000 1.400 236 I HN 0.846 9.211 8.210 0.258 0.000 0.488 237 I N 7.775 128.536 120.570 0.319 0.000 2.418 237 I HA 0.647 nan 4.170 nan 0.000 0.287 237 I C -1.972 174.327 176.117 0.303 0.000 1.008 237 I CA -1.235 60.215 61.300 0.251 0.000 1.104 237 I CB 1.698 39.841 38.000 0.239 0.000 1.264 237 I HN 0.750 9.205 8.210 0.407 0.000 0.438 238 T N 7.170 121.868 114.554 0.239 0.000 2.868 238 T HA 0.500 nan 4.350 nan 0.000 0.306 238 T C -2.361 172.543 174.700 0.341 0.000 1.224 238 T CA -1.125 61.157 62.100 0.304 0.000 1.012 238 T CB 2.888 71.990 68.868 0.390 0.000 1.221 238 T HN 0.830 9.160 8.240 0.150 0.000 0.499 239 D N 2.543 123.169 120.400 0.377 0.000 2.535 239 D HA 0.373 nan 4.640 nan 0.000 0.229 239 D C -1.190 175.233 176.300 0.205 0.000 1.238 239 D CA -1.386 52.875 54.000 0.434 0.000 0.824 239 D CB 1.636 42.710 40.800 0.456 0.000 1.045 239 D HN -0.286 8.501 8.370 0.288 -0.244 0.500 240 G N -1.976 106.930 108.800 0.177 0.000 2.623 240 G HA2 0.198 nan 3.960 nan 0.000 0.290 240 G HA3 0.198 nan 3.960 nan 0.000 0.290 240 G C -2.990 171.952 174.900 0.069 0.000 1.437 240 G CA -0.194 44.779 45.100 -0.212 0.000 0.798 240 G HN -0.848 7.697 8.290 0.425 0.000 0.488 241 E N -0.517 119.665 120.200 -0.031 0.000 2.383 241 E HA -0.104 nan 4.350 nan 0.000 0.264 241 E C -0.415 176.310 176.600 0.208 0.000 1.050 241 E CA 0.258 56.766 56.400 0.179 0.000 0.896 241 E CB 0.558 30.331 29.700 0.122 0.000 0.982 241 E HN 0.067 8.313 8.360 -0.191 0.000 0.424 242 A N 3.574 126.576 122.820 0.303 0.000 2.531 242 A HA -0.018 nan 4.320 nan 0.000 0.236 242 A C 0.488 178.227 177.584 0.258 0.000 1.062 242 A CA 0.755 52.972 52.037 0.299 0.000 0.760 242 A CB 0.457 19.703 19.000 0.410 0.000 0.995 242 A HN 0.074 8.454 8.150 0.384 0.000 0.501 243 T N -3.421 111.265 114.554 0.220 0.000 3.086 243 T HA 0.094 nan 4.350 nan 0.000 0.250 243 T C -0.225 174.571 174.700 0.160 0.000 1.074 243 T CA -0.084 62.111 62.100 0.158 0.000 0.988 243 T CB -0.072 68.861 68.868 0.108 0.000 0.988 243 T HN 0.579 8.842 8.240 0.234 0.118 0.530 244 D N 1.637 122.176 120.400 0.231 0.000 2.727 244 D HA 0.263 nan 4.640 nan 0.000 0.264 244 D C -1.502 174.884 176.300 0.143 0.000 1.101 244 D CA -1.678 52.427 54.000 0.174 0.000 1.122 244 D CB 1.898 42.815 40.800 0.194 0.000 1.390 244 D HN -0.466 8.039 8.370 0.318 0.055 0.606 245 S N -2.358 113.254 115.700 -0.146 0.000 2.688 245 S HA 0.097 nan 4.470 nan 0.000 0.275 245 S C -0.696 173.385 174.600 -0.865 0.000 1.175 245 S CA -0.616 57.165 58.200 -0.698 0.000 0.818 245 S CB 2.953 65.954 63.200 -0.332 0.000 1.157 245 S HN 0.133 8.384 8.310 -0.098 0.000 0.482 246 G N -0.629 107.533 108.800 -1.064 0.000 2.181 246 G HA2 -0.140 nan 3.960 nan 0.000 0.098 246 G HA3 -0.140 nan 3.960 nan 0.000 0.098 246 G C -2.178 172.500 174.900 -0.370 0.000 1.237 246 G CA 0.032 44.824 45.100 -0.513 0.000 1.238 246 G HN 0.321 7.903 8.290 -1.180 0.000 0.468 247 N N -2.282 116.443 118.700 0.041 0.000 2.825 247 N HA 0.084 nan 4.740 nan 0.000 0.253 247 N C -1.418 174.332 175.510 0.401 0.000 1.426 247 N CA -0.261 52.971 53.050 0.303 0.000 0.851 247 N CB 2.638 41.202 38.487 0.128 0.000 1.470 247 N HN -0.135 8.286 8.380 0.067 0.000 0.517 248 I N -7.318 113.430 120.570 0.296 0.000 3.658 248 I HA 0.374 nan 4.170 nan 0.000 0.328 248 I C 0.345 176.513 176.117 0.085 0.000 1.567 248 I CA -1.527 59.880 61.300 0.179 0.000 1.078 248 I CB 0.476 38.567 38.000 0.152 0.000 1.267 248 I HN 0.069 8.434 8.210 0.259 0.000 0.495 249 D N 4.557 125.002 120.400 0.075 0.000 2.158 249 D HA -0.332 nan 4.640 nan 0.000 0.197 249 D C 1.853 178.157 176.300 0.008 0.000 0.995 249 D CA 4.074 58.092 54.000 0.030 0.000 0.846 249 D CB -0.837 39.979 40.800 0.027 0.000 0.941 249 D HN 0.260 8.933 8.370 0.099 -0.244 0.456 250 A N -2.256 120.573 122.820 0.016 0.000 2.121 250 A HA -0.075 nan 4.320 nan 0.000 0.218 250 A C 0.562 178.132 177.584 -0.023 0.000 1.154 250 A CA 2.011 54.046 52.037 -0.003 0.000 0.679 250 A CB -0.574 18.432 19.000 0.009 0.000 0.795 250 A HN 0.102 8.261 8.150 0.036 0.013 0.458 251 A N -3.940 118.868 122.820 -0.020 0.000 2.390 251 A HA 0.230 nan 4.320 nan 0.000 0.232 251 A C 0.915 178.455 177.584 -0.074 0.000 1.233 251 A CA -0.058 51.951 52.037 -0.046 0.000 0.907 251 A CB 0.279 19.266 19.000 -0.021 0.000 0.967 251 A HN -0.164 7.814 8.150 0.001 0.172 0.512 252 K N -0.390 119.971 120.400 -0.065 0.000 2.280 252 K HA -0.330 nan 4.320 nan 0.000 0.202 252 K C 0.545 177.073 176.600 -0.119 0.000 1.047 252 K CA 2.978 59.214 56.287 -0.085 0.000 0.942 252 K CB -0.261 32.202 32.500 -0.062 0.000 0.739 252 K HN -0.560 7.490 8.250 -0.044 0.173 0.457 253 D N -4.395 115.929 120.400 -0.127 0.000 2.340 253 D HA -0.068 nan 4.640 nan 0.000 0.220 253 D C -0.070 176.119 176.300 -0.184 0.000 1.039 253 D CA -0.678 53.235 54.000 -0.144 0.000 0.866 253 D CB -0.844 39.877 40.800 -0.131 0.000 0.913 253 D HN 0.100 8.365 8.370 -0.119 0.033 0.523 254 I N 0.775 121.227 120.570 -0.198 0.000 2.353 254 I HA 0.061 nan 4.170 nan 0.000 0.293 254 I C -0.696 175.314 176.117 -0.178 0.000 0.992 254 I CA -0.698 60.472 61.300 -0.217 0.000 1.268 254 I CB 1.459 39.326 38.000 -0.221 0.000 1.387 254 I HN -0.650 7.376 8.210 -0.172 0.081 0.478 255 I N 7.573 128.056 120.570 -0.146 0.000 2.483 255 I HA -0.121 nan 4.170 nan 0.000 0.291 255 I C -1.106 174.936 176.117 -0.126 0.000 1.112 255 I CA 0.758 61.945 61.300 -0.190 0.000 1.350 255 I CB -1.320 36.661 38.000 -0.031 0.000 1.419 255 I HN 0.341 8.482 8.210 -0.116 0.000 0.523 256 R N 6.688 127.019 120.500 -0.283 0.000 2.295 256 R HA 0.624 nan 4.340 nan 0.000 0.324 256 R C -1.246 174.982 176.300 -0.121 0.000 0.968 256 R CA -1.222 54.809 56.100 -0.116 0.000 0.837 256 R CB 1.502 31.745 30.300 -0.095 0.000 1.133 256 R HN 0.808 8.800 8.270 -0.462 0.000 0.450 257 Y N 3.775 124.172 120.300 0.163 0.000 2.409 257 Y HA 0.774 nan 4.550 nan 0.000 0.339 257 Y C -1.507 174.484 175.900 0.152 0.000 1.033 257 Y CA -0.925 57.316 58.100 0.235 0.000 1.094 257 Y CB 3.907 42.517 38.460 0.250 0.000 1.210 257 Y HN 0.831 9.325 8.280 0.357 0.000 0.456 258 I N 1.459 122.192 120.570 0.272 0.000 2.582 258 I HA 0.733 nan 4.170 nan 0.000 0.292 258 I C -2.349 173.829 176.117 0.103 0.000 1.066 258 I CA -1.782 59.620 61.300 0.170 0.000 1.053 258 I CB 3.948 42.031 38.000 0.139 0.000 1.241 258 I HN 0.771 9.146 8.210 0.274 0.000 0.421 259 I N 7.930 128.534 120.570 0.057 0.000 2.382 259 I HA 0.535 nan 4.170 nan 0.000 0.285 259 I C -1.467 174.581 176.117 -0.116 0.000 1.007 259 I CA -1.454 59.820 61.300 -0.044 0.000 1.142 259 I CB 1.456 39.410 38.000 -0.077 0.000 1.289 259 I HN 0.989 9.256 8.210 0.096 0.000 0.453 260 G N 6.834 115.470 108.800 -0.273 0.000 2.335 260 G HA2 0.730 nan 3.960 nan 0.000 0.316 260 G HA3 0.730 nan 3.960 nan 0.000 0.316 260 G C -2.366 172.336 174.900 -0.330 0.000 1.129 260 G CA -1.531 43.228 45.100 -0.568 0.000 0.899 260 G HN 0.858 8.997 8.290 -0.251 0.000 0.448 261 I N 4.559 125.087 120.570 -0.070 0.000 2.509 261 I HA 0.595 nan 4.170 nan 0.000 0.293 261 I C -0.849 175.298 176.117 0.051 0.000 1.020 261 I CA -1.366 59.839 61.300 -0.158 0.000 1.088 261 I CB 2.131 39.746 38.000 -0.641 0.000 1.267 261 I HN 0.493 8.772 8.210 0.116 0.000 0.430 262 G N 4.898 113.709 108.800 0.018 0.000 2.660 262 G HA2 -0.276 nan 3.960 nan 0.000 0.247 262 G HA3 -0.276 nan 3.960 nan 0.000 0.247 262 G C -0.087 174.906 174.900 0.154 0.000 1.328 262 G CA -0.336 44.832 45.100 0.113 0.000 0.884 262 G HN 0.459 8.724 8.290 -0.042 0.000 0.531 263 K N 1.254 121.689 120.400 0.059 0.000 2.286 263 K HA -0.367 nan 4.320 nan 0.000 0.203 263 K C 1.338 177.818 176.600 -0.201 0.000 1.045 263 K CA 2.584 58.820 56.287 -0.085 0.000 0.935 263 K CB -0.323 32.070 32.500 -0.178 0.000 0.737 263 K HN 0.630 8.936 8.250 0.095 0.000 0.460 264 H N -1.943 117.069 119.070 -0.097 0.000 2.547 264 H HA -0.067 nan 4.556 nan 0.000 0.266 264 H C 0.187 175.229 175.328 -0.477 0.000 0.988 264 H CA 1.893 57.749 56.048 -0.319 0.000 1.147 264 H CB -0.200 29.273 29.762 -0.483 0.000 1.365 264 H HN 0.046 8.297 8.280 0.028 0.046 0.589 265 F N -2.296 117.724 119.950 0.115 0.000 2.881 265 F HA 0.270 nan 4.527 nan 0.000 0.343 265 F C -0.785 175.043 175.800 0.046 0.000 1.233 265 F CA -1.067 56.984 58.000 0.085 0.000 1.262 265 F CB -0.381 38.668 39.000 0.082 0.000 0.980 265 F HN -0.373 7.851 8.300 0.160 0.173 0.506 266 Q N -2.382 117.500 119.800 0.136 0.000 2.320 266 Q HA 0.054 nan 4.340 nan 0.000 0.201 266 Q C 0.234 176.276 176.000 0.071 0.000 0.910 266 Q CA 0.382 56.237 55.803 0.086 0.000 0.946 266 Q CB 0.692 29.452 28.738 0.037 0.000 1.062 266 Q HN -0.024 8.233 8.270 0.071 0.056 0.503 267 T N -3.599 111.007 114.554 0.088 0.000 2.908 267 T HA 0.407 nan 4.350 nan 0.000 0.290 267 T C -0.500 174.250 174.700 0.084 0.000 1.034 267 T CA -2.121 60.019 62.100 0.067 0.000 1.010 267 T CB 2.671 71.568 68.868 0.049 0.000 1.068 267 T HN -0.596 7.649 8.240 0.121 0.068 0.481 268 K N 1.557 121.992 120.400 0.059 0.000 2.097 268 K HA -0.198 nan 4.320 nan 0.000 0.206 268 K C 1.838 178.463 176.600 0.042 0.000 1.049 268 K CA 2.347 58.665 56.287 0.051 0.000 0.933 268 K CB -0.445 32.073 32.500 0.031 0.000 0.717 268 K HN 0.475 8.753 8.250 0.046 0.000 0.442 269 E N -2.264 117.960 120.200 0.040 0.000 2.038 269 E HA -0.297 nan 4.350 nan 0.000 0.195 269 E C 2.488 179.130 176.600 0.070 0.000 1.000 269 E CA 3.521 59.940 56.400 0.033 0.000 0.803 269 E CB -0.739 28.981 29.700 0.033 0.000 0.750 269 E HN 0.299 8.666 8.360 0.041 0.018 0.448 270 S N -0.529 115.243 115.700 0.121 0.000 2.370 270 S HA -0.433 nan 4.470 nan 0.000 0.226 270 S C 2.420 177.246 174.600 0.377 0.000 1.033 270 S CA 2.927 61.257 58.200 0.215 0.000 1.011 270 S CB -0.218 63.084 63.200 0.170 0.000 0.852 270 S HN -0.543 7.828 8.310 0.102 0.000 0.457 271 Q N 1.776 121.757 119.800 0.302 0.000 2.119 271 Q HA -0.278 nan 4.340 nan 0.000 0.201 271 Q C 3.016 179.069 176.000 0.088 0.000 0.972 271 Q CA 2.901 58.835 55.803 0.219 0.000 0.847 271 Q CB -0.186 28.644 28.738 0.154 0.000 0.903 271 Q HN -0.613 7.798 8.270 0.234 0.000 0.433 272 E N -0.672 119.485 120.200 -0.072 0.000 2.110 272 E HA -0.235 nan 4.350 nan 0.000 0.193 272 E C 2.652 179.095 176.600 -0.262 0.000 0.988 272 E CA 2.675 58.824 56.400 -0.418 0.000 0.804 272 E CB -0.433 29.099 29.700 -0.279 0.000 0.745 272 E HN -0.101 8.167 8.360 -0.008 0.087 0.458 273 T N -2.555 111.989 114.554 -0.016 0.000 2.929 273 T HA -0.162 nan 4.350 nan 0.000 0.271 273 T C 2.196 176.919 174.700 0.039 0.000 1.085 273 T CA 3.131 65.251 62.100 0.034 0.000 1.125 273 T CB -0.760 68.198 68.868 0.150 0.000 0.874 273 T HN -0.409 7.843 8.240 0.051 0.018 0.494 274 L N 0.069 121.392 121.223 0.167 0.000 2.313 274 L HA -0.220 nan 4.340 nan 0.000 0.214 274 L C 2.240 179.212 176.870 0.169 0.000 1.119 274 L CA 2.297 57.275 54.840 0.230 0.000 0.809 274 L CB -0.645 41.518 42.059 0.173 0.000 0.933 274 L HN -0.634 7.667 8.230 0.184 0.039 0.449 275 H N -0.508 118.519 119.070 -0.072 0.000 2.319 275 H HA -0.297 nan 4.556 nan 0.000 0.297 275 H C 2.298 177.529 175.328 -0.162 0.000 1.097 275 H CA 2.845 58.845 56.048 -0.081 0.000 1.285 275 H CB -0.829 28.899 29.762 -0.056 0.000 1.368 275 H HN -0.349 7.968 8.280 0.325 0.158 0.495 276 K N 0.388 120.681 120.400 -0.180 0.000 2.360 276 K HA -0.260 nan 4.320 nan 0.000 0.201 276 K C 0.995 177.368 176.600 -0.379 0.000 1.046 276 K CA 2.258 58.357 56.287 -0.313 0.000 0.945 276 K CB -1.166 31.089 32.500 -0.409 0.000 0.750 276 K HN -0.100 8.029 8.250 -0.201 0.000 0.464 277 F N -2.371 117.523 119.950 -0.093 0.000 2.569 277 F HA -0.063 nan 4.527 nan 0.000 0.295 277 F C -0.311 175.416 175.800 -0.122 0.000 1.115 277 F CA 0.264 58.173 58.000 -0.152 0.000 1.450 277 F CB 0.444 39.338 39.000 -0.178 0.000 1.107 277 F HN -0.664 7.267 8.300 -0.358 0.154 0.563 278 A N -2.163 120.677 122.820 0.034 0.000 2.269 278 A HA 0.364 nan 4.320 nan 0.000 0.327 278 A C -0.606 176.851 177.584 -0.211 0.000 1.112 278 A CA -1.659 50.340 52.037 -0.063 0.000 0.865 278 A CB 1.799 20.799 19.000 -0.001 0.000 1.227 278 A HN -0.639 7.415 8.150 0.013 0.104 0.498 279 S N 1.410 116.814 115.700 -0.493 0.000 2.614 279 S HA -0.015 nan 4.470 nan 0.000 0.265 279 S C -1.255 173.070 174.600 -0.458 0.000 1.303 279 S CA 0.703 58.453 58.200 -0.751 0.000 1.000 279 S CB 0.944 63.192 63.200 -1.586 0.000 0.935 279 S HN 0.479 8.334 8.310 -0.594 0.099 0.551 280 K N 0.842 121.081 120.400 -0.268 0.000 2.110 280 K HA 0.441 nan 4.320 nan 0.000 0.263 280 K C -2.253 174.487 176.600 0.233 0.000 0.975 280 K CA -2.135 54.158 56.287 0.010 0.000 0.895 280 K CB 1.127 33.613 32.500 -0.024 0.000 1.060 280 K HN 0.125 8.180 8.250 -0.324 0.000 0.448 281 P HA 0.191 nan 4.420 nan 0.000 0.281 281 P C -0.572 176.788 177.300 0.101 0.000 1.249 281 P CA -1.226 61.937 63.100 0.104 0.000 0.810 281 P CB 2.221 33.950 31.700 0.048 0.000 1.008 282 A N 1.806 124.605 122.820 -0.034 0.000 1.978 282 A HA -0.373 nan 4.320 nan 0.000 0.220 282 A C 1.778 179.280 177.584 -0.136 0.000 1.170 282 A CA 3.006 54.926 52.037 -0.194 0.000 0.636 282 A CB -0.552 18.089 19.000 -0.598 0.000 0.810 282 A HN 0.592 8.719 8.150 -0.039 0.000 0.448 283 S N -2.589 113.063 115.700 -0.081 0.000 2.440 283 S HA -0.328 nan 4.470 nan 0.000 0.238 283 S C 1.306 175.851 174.600 -0.092 0.000 1.010 283 S CA 2.587 60.749 58.200 -0.063 0.000 0.972 283 S CB -0.774 62.405 63.200 -0.034 0.000 0.774 283 S HN -0.010 8.256 8.310 -0.055 0.011 0.501 284 E N 0.314 120.423 120.200 -0.152 0.000 2.206 284 E HA -0.028 nan 4.350 nan 0.000 0.195 284 E C 1.222 177.552 176.600 -0.450 0.000 0.935 284 E CA 1.517 57.709 56.400 -0.347 0.000 0.875 284 E CB 1.156 30.506 29.700 -0.585 0.000 0.841 284 E HN -0.423 7.714 8.360 -0.100 0.163 0.477 285 F N -2.817 117.070 119.950 -0.106 0.000 2.776 285 F HA 0.021 nan 4.527 nan 0.000 0.300 285 F C -0.634 175.146 175.800 -0.034 0.000 1.116 285 F CA 1.916 59.805 58.000 -0.185 0.000 1.375 285 F CB 0.959 39.711 39.000 -0.414 0.000 1.109 285 F HN -0.512 7.765 8.300 -0.039 0.000 0.585 286 V N -0.446 119.495 119.914 0.046 0.000 2.398 286 V HA 0.304 nan 4.120 nan 0.000 0.286 286 V C -0.773 175.324 176.094 0.005 0.000 1.026 286 V CA -1.091 61.210 62.300 0.002 0.000 0.868 286 V CB 0.059 31.800 31.823 -0.137 0.000 0.982 286 V HN -0.120 7.967 8.190 -0.017 0.092 0.443 287 K N 6.994 127.401 120.400 0.012 0.000 2.292 287 K HA 0.447 nan 4.320 nan 0.000 0.257 287 K C -1.936 174.615 176.600 -0.081 0.000 0.940 287 K CA -2.680 53.595 56.287 -0.020 0.000 0.811 287 K CB 2.323 34.819 32.500 -0.006 0.000 1.120 287 K HN 0.838 9.102 8.250 0.023 0.000 0.428 288 I N 2.368 122.891 120.570 -0.079 0.000 2.406 288 I HA 0.629 nan 4.170 nan 0.000 0.290 288 I C -0.544 175.521 176.117 -0.087 0.000 0.999 288 I CA -2.127 59.111 61.300 -0.103 0.000 1.124 288 I CB 0.568 38.534 38.000 -0.056 0.000 1.289 288 I HN 0.335 8.514 8.210 -0.053 0.000 0.441 289 L N 6.723 127.877 121.223 -0.115 0.000 2.362 289 L HA 0.394 nan 4.340 nan 0.000 0.275 289 L C 0.257 177.074 176.870 -0.089 0.000 0.998 289 L CA -1.230 53.543 54.840 -0.111 0.000 0.820 289 L CB 2.557 44.511 42.059 -0.176 0.000 1.270 289 L HN 0.637 8.781 8.230 -0.143 0.000 0.415 290 D N 1.620 121.992 120.400 -0.047 0.000 2.224 290 D HA -0.185 nan 4.640 nan 0.000 0.205 290 D C -0.577 175.707 176.300 -0.027 0.000 0.965 290 D CA 2.081 56.072 54.000 -0.014 0.000 0.852 290 D CB 0.151 40.955 40.800 0.007 0.000 0.947 290 D HN 0.341 8.687 8.370 -0.039 0.000 0.494 291 T N -7.937 106.582 114.554 -0.057 0.000 2.864 291 T HA 0.192 nan 4.350 nan 0.000 0.299 291 T C 0.068 174.708 174.700 -0.101 0.000 1.166 291 T CA -2.106 59.984 62.100 -0.018 0.000 1.007 291 T CB 2.833 71.746 68.868 0.073 0.000 1.219 291 T HN -0.838 7.344 8.240 -0.065 0.020 0.506 292 F N -0.482 119.481 119.950 0.022 0.000 2.407 292 F HA -0.151 nan 4.527 nan 0.000 0.299 292 F C 2.215 178.009 175.800 -0.010 0.000 1.097 292 F CA 2.806 60.806 58.000 0.001 0.000 1.422 292 F CB -0.202 38.805 39.000 0.011 0.000 1.067 292 F HN 0.078 8.670 8.300 0.486 0.000 0.539 293 E N 1.336 121.635 120.200 0.165 0.000 2.118 293 E HA -0.341 nan 4.350 nan 0.000 0.195 293 E C 2.248 178.881 176.600 0.055 0.000 0.992 293 E CA 3.396 59.853 56.400 0.095 0.000 0.804 293 E CB -0.740 29.007 29.700 0.078 0.000 0.741 293 E HN 0.484 8.932 8.360 0.196 0.030 0.458 294 K N -1.340 119.072 120.400 0.020 0.000 2.360 294 K HA -0.199 nan 4.320 nan 0.000 0.201 294 K C 2.195 178.779 176.600 -0.026 0.000 1.046 294 K CA 1.139 57.419 56.287 -0.010 0.000 0.945 294 K CB -0.818 31.656 32.500 -0.043 0.000 0.750 294 K HN -0.610 7.535 8.250 0.020 0.118 0.464 295 L N -1.245 119.953 121.223 -0.041 0.000 2.275 295 L HA -0.365 nan 4.340 nan 0.000 0.215 295 L C 1.713 178.655 176.870 0.120 0.000 1.119 295 L CA 2.685 57.473 54.840 -0.087 0.000 0.790 295 L CB -0.465 41.517 42.059 -0.129 0.000 0.919 295 L HN -0.146 7.897 8.230 -0.017 0.177 0.443 296 K N -0.733 119.738 120.400 0.118 0.000 2.097 296 K HA -0.360 nan 4.320 nan 0.000 0.205 296 K C 2.058 178.761 176.600 0.171 0.000 1.050 296 K CA 3.720 60.110 56.287 0.171 0.000 0.938 296 K CB -0.352 32.212 32.500 0.108 0.000 0.718 296 K HN -0.099 8.054 8.250 0.076 0.142 0.442 297 D N 0.444 120.902 120.400 0.096 0.000 2.084 297 D HA -0.242 nan 4.640 nan 0.000 0.196 297 D C 2.175 178.521 176.300 0.076 0.000 0.985 297 D CA 3.516 57.553 54.000 0.062 0.000 0.826 297 D CB -0.266 40.550 40.800 0.027 0.000 0.978 297 D HN -0.696 7.623 8.370 0.068 0.092 0.456 298 L N -0.419 120.852 121.223 0.081 0.000 2.043 298 L HA -0.355 nan 4.340 nan 0.000 0.212 298 L C 1.173 178.190 176.870 0.246 0.000 1.075 298 L CA 3.269 58.169 54.840 0.100 0.000 0.752 298 L CB -0.168 41.888 42.059 -0.006 0.000 0.891 298 L HN 0.076 8.334 8.230 0.046 0.000 0.432 299 F N -1.556 118.528 119.950 0.223 0.000 2.171 299 F HA -0.358 nan 4.527 nan 0.000 0.300 299 F C 1.361 177.194 175.800 0.055 0.000 1.090 299 F CA 3.412 61.525 58.000 0.188 0.000 1.293 299 F CB -0.349 38.745 39.000 0.156 0.000 1.013 299 F HN -0.353 8.232 8.300 0.475 0.000 0.486 300 T N 2.444 116.942 114.554 -0.092 0.000 2.708 300 T HA -0.418 nan 4.350 nan 0.000 0.266 300 T C 2.316 176.907 174.700 -0.182 0.000 1.037 300 T CA 5.139 67.114 62.100 -0.207 0.000 1.146 300 T CB -0.605 68.223 68.868 -0.066 0.000 0.865 300 T HN -0.432 7.787 8.240 0.106 0.085 0.435 301 E N 2.044 122.196 120.200 -0.080 0.000 2.031 301 E HA -0.323 nan 4.350 nan 0.000 0.193 301 E C 2.660 179.214 176.600 -0.077 0.000 0.994 301 E CA 3.140 59.505 56.400 -0.058 0.000 0.800 301 E CB -0.233 29.459 29.700 -0.013 0.000 0.752 301 E HN -0.121 8.224 8.360 -0.025 0.000 0.447 302 L N -2.856 118.331 121.223 -0.060 0.000 2.191 302 L HA -0.248 nan 4.340 nan 0.000 0.212 302 L C 2.339 179.125 176.870 -0.139 0.000 1.103 302 L CA 3.125 57.931 54.840 -0.057 0.000 0.769 302 L CB -0.746 41.330 42.059 0.029 0.000 0.908 302 L HN -0.046 8.175 8.230 -0.015 0.000 0.438 303 Q N -0.698 118.942 119.800 -0.268 0.000 2.224 303 Q HA -0.273 nan 4.340 nan 0.000 0.203 303 Q C 2.275 178.123 176.000 -0.254 0.000 0.970 303 Q CA 2.832 58.449 55.803 -0.311 0.000 0.865 303 Q CB -0.351 28.104 28.738 -0.471 0.000 0.922 303 Q HN -0.272 7.776 8.270 -0.336 0.020 0.445 304 K N -1.785 118.492 120.400 -0.204 0.000 2.515 304 K HA -0.183 nan 4.320 nan 0.000 0.196 304 K C 0.750 177.228 176.600 -0.204 0.000 1.038 304 K CA 0.846 57.024 56.287 -0.181 0.000 0.967 304 K CB -0.620 31.820 32.500 -0.100 0.000 0.780 304 K HN -0.474 7.529 8.250 -0.182 0.138 0.483 305 K N -2.626 117.678 120.400 -0.160 0.000 2.440 305 K HA 0.122 nan 4.320 nan 0.000 0.206 305 K C -0.270 176.253 176.600 -0.129 0.000 1.025 305 K CA -1.838 54.437 56.287 -0.020 0.000 1.135 305 K CB -0.224 32.322 32.500 0.076 0.000 0.856 305 K HN -0.546 7.422 8.250 -0.145 0.195 0.502 306 I N 2.124 122.468 120.570 -0.376 0.000 2.325 306 I HA -0.044 nan 4.170 nan 0.000 0.291 306 I C -0.843 174.973 176.117 -0.500 0.000 1.019 306 I CA 0.588 61.727 61.300 -0.268 0.000 1.302 306 I CB 0.231 38.117 38.000 -0.191 0.000 1.401 306 I HN -0.461 7.332 8.210 -0.426 0.162 0.485 307 Y N 5.533 125.849 120.300 0.027 0.000 2.553 307 Y HA 0.142 nan 4.550 nan 0.000 0.347 307 Y C -0.513 175.410 175.900 0.038 0.000 1.019 307 Y CA -1.180 56.935 58.100 0.026 0.000 1.032 307 Y CB 2.207 40.680 38.460 0.023 0.000 1.284 307 Y HN 0.007 8.392 8.280 0.175 0.000 0.466 308 V N 4.163 124.195 119.914 0.197 0.000 2.385 308 V HA 0.143 nan 4.120 nan 0.000 0.269 308 V C -0.463 175.701 176.094 0.118 0.000 1.043 308 V CA -0.542 61.834 62.300 0.126 0.000 0.906 308 V CB -0.495 31.380 31.823 0.086 0.000 0.995 308 V HN 0.060 8.376 8.190 0.211 0.000 0.467 309 I N 5.786 126.415 120.570 0.099 0.000 2.720 309 I HA 0.150 nan 4.170 nan 0.000 0.287 309 I C 0.617 176.759 176.117 0.041 0.000 1.090 309 I CA -0.534 60.803 61.300 0.063 0.000 1.384 309 I CB 0.536 38.569 38.000 0.055 0.000 1.420 309 I HN 0.237 8.510 8.210 0.105 0.000 0.575 310 E N 0.000 120.214 120.200 0.024 0.000 2.725 310 E HA 0.000 nan 4.350 nan 0.000 0.291 310 E CA 0.000 56.409 56.400 0.016 0.000 0.976 310 E CB 0.000 29.704 29.700 0.006 0.000 0.812 310 E HN 0.000 8.370 8.360 0.016 0.000 0.440