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 1zop_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 -0.141 0.000 0.946 128 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 129 N N 1.115 119.731 118.700 -0.140 0.000 2.530 129 N HA 0.124 nan 4.740 nan 0.000 0.273 129 N C -1.220 174.140 175.510 -0.249 0.000 1.173 129 N CA -0.378 52.563 53.050 -0.183 0.000 0.967 129 N CB 0.739 39.143 38.487 -0.138 0.000 1.109 129 N HN -0.149 8.164 8.380 -0.111 0.000 0.453 130 V N 2.723 122.423 119.914 -0.357 0.000 2.525 130 V HA 0.273 nan 4.120 nan 0.000 0.299 130 V C -1.818 174.102 176.094 -0.290 0.000 1.034 130 V CA -0.927 61.143 62.300 -0.383 0.000 0.863 130 V CB 2.346 33.709 31.823 -0.765 0.000 0.999 130 V HN -0.180 7.788 8.190 -0.370 0.000 0.423 131 D N 7.695 127.996 120.400 -0.165 0.000 2.412 131 D HA 0.616 nan 4.640 nan 0.000 0.224 131 D C -2.143 174.278 176.300 0.200 0.000 1.093 131 D CA -0.581 53.324 54.000 -0.158 0.000 0.850 131 D CB 1.285 41.892 40.800 -0.321 0.000 1.046 131 D HN 0.346 8.650 8.370 -0.110 0.000 0.507 132 L N 5.198 126.535 121.223 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 0.177 0.000 0.816 132 L CB 3.057 45.161 42.059 0.074 0.000 1.236 132 L HN 0.423 8.706 8.230 0.088 0.000 0.419 133 V N 5.812 125.746 119.914 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 1.928 33.618 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 6.883 126.880 119.950 0.078 0.000 2.404 134 F HA 0.615 nan 4.527 nan 0.000 0.345 134 F C -1.568 174.359 175.800 0.213 0.000 1.110 134 F CA -0.879 57.213 58.000 0.154 0.000 1.130 134 F CB 1.780 40.839 39.000 0.100 0.000 1.129 134 F HN 0.445 8.831 8.300 0.144 0.000 0.500 135 L N 5.133 126.625 121.223 0.449 0.000 2.353 135 L HA 0.729 nan 4.340 nan 0.000 0.270 135 L C -2.529 174.687 176.870 0.576 0.000 1.003 135 L CA -1.136 53.941 54.840 0.395 0.000 0.862 135 L CB 2.198 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 4.385 124.554 119.950 0.366 0.000 2.458 136 F HA 0.836 nan 4.527 nan 0.000 0.336 136 F C -1.753 174.105 175.800 0.097 0.000 1.114 136 F CA -3.788 54.371 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 0.843 9.423 8.300 0.467 0.000 0.458 137 D N 4.113 124.502 120.400 -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 1.541 55.219 54.000 -0.537 0.000 0.879 137 D CB 0.672 41.390 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 4.844 113.470 108.800 -0.289 0.000 3.993 138 G HA2 0.271 nan 3.960 nan 0.000 0.294 138 G HA3 0.271 nan 3.960 nan 0.000 0.294 138 G C -0.836 174.077 174.900 0.021 0.000 1.043 138 G CA -0.626 44.498 45.100 0.039 0.000 0.839 138 G HN 0.512 8.412 8.290 -0.651 0.000 0.516 139 S N 1.071 116.742 115.700 -0.049 0.000 2.587 139 S HA 0.140 nan 4.470 nan 0.000 0.260 139 S C 1.646 176.220 174.600 -0.044 0.000 1.353 139 S CA 0.986 59.143 58.200 -0.070 0.000 0.995 139 S CB 1.497 64.651 63.200 -0.076 0.000 0.912 139 S HN 0.276 8.842 8.310 -0.102 -0.317 0.568 140 M N -0.186 119.344 119.600 -0.117 0.000 2.213 140 M HA -0.334 nan 4.480 nan 0.000 0.263 140 M C 1.069 177.337 176.300 -0.054 0.000 1.062 140 M CA 3.312 58.527 55.300 -0.143 0.000 1.105 140 M CB -0.414 32.115 32.600 -0.118 0.000 1.385 140 M HN 0.819 8.959 8.290 -0.111 0.084 0.417 141 S N -1.121 114.575 115.700 -0.008 0.000 2.400 141 S HA -0.216 nan 4.470 nan 0.000 0.232 141 S C 0.562 175.214 174.600 0.087 0.000 1.025 141 S CA 1.508 59.736 58.200 0.048 0.000 0.993 141 S CB -0.270 62.950 63.200 0.033 0.000 0.808 141 S HN -0.128 8.146 8.310 -0.030 0.018 0.478 142 L N 2.568 123.863 121.223 0.120 0.000 2.462 142 L HA -0.202 nan 4.340 nan 0.000 0.272 142 L C -0.530 176.397 176.870 0.096 0.000 1.166 142 L CA 0.158 55.054 54.840 0.093 0.000 0.880 142 L CB -0.033 42.104 42.059 0.130 0.000 1.142 142 L HN -0.853 7.423 8.230 0.137 0.036 0.473 143 Q N 3.279 123.050 119.800 -0.048 0.000 2.368 143 Q HA 0.208 nan 4.340 nan 0.000 0.237 143 Q C -0.566 175.425 176.000 -0.016 0.000 0.987 143 Q CA -2.160 53.626 55.803 -0.028 0.000 0.896 143 Q CB 0.048 28.744 28.738 -0.070 0.000 1.241 143 Q HN -0.063 8.473 8.270 -0.159 -0.361 0.485 144 P HA -0.263 nan 4.420 nan 0.000 0.216 144 P C 0.168 177.483 177.300 0.025 0.000 1.153 144 P CA 3.416 66.549 63.100 0.054 0.000 0.858 144 P CB -0.122 31.604 31.700 0.043 0.000 0.789 145 D N -5.171 115.211 120.400 -0.031 0.000 2.269 145 D HA -0.263 nan 4.640 nan 0.000 0.208 145 D C 1.775 178.000 176.300 -0.125 0.000 0.963 145 D CA 2.700 56.667 54.000 -0.056 0.000 0.864 145 D CB -1.188 39.586 40.800 -0.044 0.000 0.936 145 D HN 0.581 8.930 8.370 -0.035 0.000 0.505 146 E N 0.361 120.409 120.200 -0.253 0.000 2.076 146 E HA -0.232 nan 4.350 nan 0.000 0.190 146 E C 2.102 178.500 176.600 -0.336 0.000 0.979 146 E CA 2.247 58.289 56.400 -0.597 0.000 0.807 146 E CB -0.173 28.777 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 1.089 120.825 119.950 -0.357 0.000 2.171 147 F HA -0.353 nan 4.527 nan 0.000 0.300 147 F C 1.582 177.274 175.800 -0.180 0.000 1.090 147 F CA 3.066 60.891 58.000 -0.292 0.000 1.293 147 F CB 0.442 39.117 39.000 -0.543 0.000 1.013 147 F HN 0.059 8.308 8.300 -0.086 0.000 0.486 148 Q N -1.010 118.709 119.800 -0.135 0.000 2.119 148 Q HA -0.333 nan 4.340 nan 0.000 0.201 148 Q C 2.202 178.085 176.000 -0.195 0.000 0.972 148 Q CA 2.870 58.565 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 -0.078 120.251 120.400 -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 3.230 59.486 56.287 -0.053 0.000 0.936 149 K CB -0.309 32.219 32.500 0.045 0.000 0.722 149 K HN -0.527 7.576 8.250 -0.109 0.082 0.446 150 I N 0.139 120.648 120.570 -0.101 0.000 2.252 150 I HA -0.468 nan 4.170 nan 0.000 0.245 150 I C 1.553 177.481 176.117 -0.314 0.000 1.102 150 I CA 3.901 65.127 61.300 -0.123 0.000 1.385 150 I CB -0.066 37.871 38.000 -0.104 0.000 1.064 150 I HN -0.515 7.520 8.210 -0.121 0.103 0.414 151 L N -0.632 120.292 121.223 -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 3.456 57.949 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 -0.314 nan 4.640 nan 0.000 0.196 152 D C 2.388 178.496 176.300 -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 40.209 40.800 -0.170 0.000 0.954 152 D HN 0.117 8.261 8.370 -0.267 0.066 0.455 153 F N 1.314 121.036 119.950 -0.378 0.000 2.102 153 F HA -0.389 nan 4.527 nan 0.000 0.298 153 F C 1.280 176.757 175.800 -0.537 0.000 1.105 153 F CA 3.514 61.275 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 7.903 8.300 -0.059 0.000 0.474 154 M N -1.472 117.713 119.600 -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 -0.203 31.657 32.600 -1.234 0.000 1.342 154 M HN -0.383 7.656 8.290 -0.419 0.000 0.405 155 K N -1.024 118.961 120.400 -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 -0.067 7.814 8.250 -0.615 0.000 0.442 156 D N 0.548 120.515 120.400 -0.721 0.000 2.104 156 D HA -0.231 nan 4.640 nan 0.000 0.194 156 D C 2.471 178.253 176.300 -0.864 0.000 0.994 156 D CA 3.411 56.837 54.000 -0.957 0.000 0.830 156 D CB -0.273 39.505 40.800 -1.703 0.000 0.959 156 D HN -0.070 7.863 8.370 -0.728 0.000 0.452 157 V N 0.596 119.989 119.914 -0.867 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 66.563 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 -2.708 116.556 119.600 -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 4.112 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 -0.275 7.631 8.290 -0.640 0.000 0.406 159 K N -3.290 116.985 120.400 -0.208 0.000 2.057 159 K HA -0.282 nan 4.320 nan 0.000 0.206 159 K C 2.240 178.833 176.600 -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 8.000 8.250 -0.310 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 1.597 178.225 176.600 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 -0.558 7.669 8.250 -0.038 0.000 0.442 161 L N -1.583 119.669 121.223 0.049 0.000 2.653 161 L HA 0.227 nan 4.340 nan 0.000 0.232 161 L C -0.745 176.267 176.870 0.238 0.000 1.169 161 L CA -1.285 53.616 54.840 0.101 0.000 0.951 161 L CB -0.683 41.404 42.059 0.048 0.000 1.181 161 L HN -0.265 7.881 8.230 0.013 0.092 0.460 162 S N 0.454 116.270 115.700 0.192 0.000 2.572 162 S HA -0.162 nan 4.470 nan 0.000 0.279 162 S C 0.294 175.005 174.600 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 -0.414 7.790 8.310 0.121 0.178 0.516 163 N N -1.080 117.735 118.700 0.191 0.000 2.776 163 N HA -0.376 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 -1.769 36.769 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 -4.699 109.972 114.554 0.196 0.000 2.768 164 T HA 0.303 nan 4.350 nan 0.000 0.268 164 T C 0.512 175.319 174.700 0.179 0.000 0.969 164 T CA -1.656 60.565 62.100 0.201 0.000 1.008 164 T CB 2.371 71.415 68.868 0.293 0.000 1.371 164 T HN -0.730 7.638 8.240 0.251 0.023 0.587 165 S N -0.837 114.948 115.700 0.142 0.000 2.561 165 S HA 0.177 nan 4.470 nan 0.000 0.225 165 S C -0.216 174.344 174.600 -0.066 0.000 0.977 165 S CA 1.655 59.860 58.200 0.008 0.000 0.926 165 S CB 0.206 63.357 63.200 -0.081 0.000 0.769 165 S HN 0.308 8.720 8.310 0.169 0.000 0.533 166 Y N 0.935 121.180 120.300 -0.093 0.000 2.309 166 Y HA -0.045 nan 4.550 nan 0.000 0.327 166 Y C -1.547 174.099 175.900 -0.423 0.000 1.172 166 Y CA 0.663 58.569 58.100 -0.324 0.000 1.280 166 Y CB 0.562 38.764 38.460 -0.431 0.000 1.234 166 Y HN -0.740 7.707 8.280 0.391 0.068 0.512 167 Q N -0.495 119.046 119.800 -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 -1.804 53.857 55.803 -0.236 0.000 0.810 167 Q CB 4.149 32.972 28.738 0.143 0.000 1.342 167 Q HN 0.224 8.234 8.270 -0.434 0.000 0.427 168 F N 1.004 120.840 119.950 -0.190 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 4.341 43.312 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 -2.259 120.437 122.820 -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 -1.585 49.962 52.037 -0.816 0.000 0.700 169 A CB 4.017 22.182 19.000 -1.392 0.000 1.296 169 A HN 0.273 8.381 8.150 -0.070 0.000 0.405 170 A N 0.207 122.382 122.820 -1.076 0.000 2.393 170 A HA 0.945 nan 4.320 nan 0.000 0.306 170 A C -2.387 175.131 177.584 -0.111 0.000 1.050 170 A CA -1.320 50.488 52.037 -0.382 0.000 0.724 170 A CB 2.795 21.581 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 2.344 122.353 119.914 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 3.050 34.956 31.823 0.139 0.000 0.998 171 V HN 0.916 9.279 8.190 0.290 0.000 0.423 172 Q N 7.019 126.617 119.800 -0.335 0.000 2.256 172 Q HA 0.757 nan 4.340 nan 0.000 0.254 172 Q C -2.005 173.863 176.000 -0.220 0.000 0.916 172 Q CA -1.607 53.667 55.803 -0.882 0.000 0.932 172 Q CB 2.871 31.152 28.738 -0.762 0.000 1.207 172 Q HN 0.446 8.643 8.270 -0.121 0.000 0.426 173 F N 3.252 123.033 119.950 -0.281 0.000 2.588 173 F HA 0.961 nan 4.527 nan 0.000 0.314 173 F C -2.429 173.350 175.800 -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 0.477 8.531 8.300 -0.410 0.000 0.465 174 S N -0.494 115.196 115.700 -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 0.437 63.535 63.200 -0.170 0.000 2.076 174 S HN 0.351 8.753 8.310 0.154 0.000 0.699 175 T N 4.103 118.608 114.554 -0.081 0.000 2.894 175 T HA 0.051 nan 4.350 nan 0.000 0.258 175 T C 0.106 174.652 174.700 -0.257 0.000 1.043 175 T CA 2.389 64.433 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 -1.687 113.776 115.700 -0.395 0.000 2.823 176 S HA 0.374 nan 4.470 nan 0.000 0.316 176 S C -2.043 172.073 174.600 -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 -2.637 117.503 120.300 -0.267 0.000 2.499 177 Y HA 0.678 nan 4.550 nan 0.000 0.347 177 Y C -1.478 174.168 175.900 -0.424 0.000 0.987 177 Y CA -2.022 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 7.580 8.280 -1.024 0.000 0.461 178 K N 1.990 122.320 120.400 -0.117 0.000 2.615 178 K HA 0.339 nan 4.320 nan 0.000 0.249 178 K C -1.286 175.362 176.600 0.079 0.000 0.977 178 K CA -0.769 55.505 56.287 -0.022 0.000 0.833 178 K CB 3.886 36.380 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 10.060 124.719 114.554 0.175 0.000 2.769 179 T HA 0.057 nan 4.350 nan 0.000 0.293 179 T C 0.310 175.070 174.700 0.102 0.000 0.931 179 T CA 1.501 63.681 62.100 0.132 0.000 1.139 179 T CB -0.383 68.562 68.868 0.129 0.000 0.881 179 T HN 0.638 9.017 8.240 0.233 0.000 0.532 180 E N 6.033 126.287 120.200 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 1.179 57.696 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 -7.231 112.786 119.950 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 1.510 40.574 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 0.489 120.998 120.400 0.181 0.000 2.549 182 D HA 0.574 nan 4.640 nan 0.000 0.270 182 D C 0.927 177.318 176.300 0.152 0.000 1.181 182 D CA -1.867 52.112 54.000 -0.035 0.000 1.070 182 D CB 1.661 42.446 40.800 -0.025 0.000 1.154 182 D HN 0.347 9.248 8.370 0.264 -0.373 0.602 183 F N -1.176 118.878 119.950 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 4.303 62.436 58.000 0.223 0.000 1.255 183 F CB -0.374 38.684 39.000 0.096 0.000 0.997 183 F HN -0.067 8.129 8.300 -0.172 0.000 0.479 184 S N 0.273 116.182 115.700 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 3.594 61.934 58.200 0.234 0.000 0.999 184 S CB -0.287 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 2.117 122.662 120.400 0.242 0.000 2.117 185 D HA -0.261 nan 4.640 nan 0.000 0.197 185 D C 1.955 178.357 176.300 0.169 0.000 0.987 185 D CA 3.222 57.343 54.000 0.201 0.000 0.829 185 D CB -0.523 40.438 40.800 0.269 0.000 0.961 185 D HN -0.472 8.334 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 -0.402 nan 4.550 nan 0.000 0.284 186 Y C 1.443 177.413 175.900 0.116 0.000 1.154 186 Y CA 3.488 61.665 58.100 0.128 0.000 1.149 186 Y CB 0.152 38.825 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 -2.431 117.497 119.914 0.022 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 -0.079 0.000 1.024 187 V CB -0.524 31.343 31.823 0.072 0.000 0.648 187 V HN -0.352 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 1.078 177.635 176.600 -0.071 0.000 1.049 188 K CA 2.347 58.616 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 -0.254 120.180 120.500 -0.109 0.000 2.607 189 R HA 0.200 nan 4.340 nan 0.000 0.278 189 R C -1.471 174.696 176.300 -0.223 0.000 1.637 189 R CA -1.601 54.420 56.100 -0.131 0.000 1.325 189 R CB 0.783 31.031 30.300 -0.086 0.000 1.211 189 R HN -0.292 7.915 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 -0.060 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 0.353 56.397 56.287 -0.404 0.000 1.186 190 K CB -1.505 30.732 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 2.066 122.377 120.400 -0.147 0.000 2.389 191 D HA 0.339 nan 4.640 nan 0.000 0.256 191 D C -1.316 174.887 176.300 -0.162 0.000 1.239 191 D CA -3.291 50.637 54.000 -0.121 0.000 0.925 191 D CB 1.351 42.083 40.800 -0.114 0.000 1.145 191 D HN 0.015 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 1.065 178.234 177.300 -0.219 0.000 1.153 192 P CA 2.275 65.238 63.100 -0.229 0.000 0.853 192 P CB 0.581 32.145 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 2.266 178.469 176.300 -0.162 0.000 0.989 193 D CA 3.177 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 -0.314 8.076 8.370 -0.162 -0.117 0.456 194 A N -0.466 122.259 122.820 -0.158 0.000 1.969 194 A HA -0.126 nan 4.320 nan 0.000 0.218 194 A C 2.502 179.979 177.584 -0.177 0.000 1.169 194 A CA 2.483 54.424 52.037 -0.160 0.000 0.635 194 A CB -0.198 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 -3.038 118.056 121.223 -0.214 0.000 2.201 195 L HA -0.230 nan 4.340 nan 0.000 0.212 195 L C 0.997 177.827 176.870 -0.066 0.000 1.105 195 L CA 2.630 57.316 54.840 -0.257 0.000 0.775 195 L CB 0.224 41.853 42.059 -0.716 0.000 0.913 195 L HN 0.026 7.907 8.230 -0.231 0.210 0.440 196 L N -6.608 114.567 121.223 -0.080 0.000 2.910 196 L HA 0.279 nan 4.340 nan 0.000 0.252 196 L C 0.305 177.148 176.870 -0.046 0.000 1.195 196 L CA -0.817 54.023 54.840 0.001 0.000 1.003 196 L CB -0.393 41.630 42.059 -0.061 0.000 1.328 196 L HN -0.386 7.725 8.230 -0.148 0.030 0.540 197 K N 0.162 120.475 120.400 -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 58.645 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 0.101 nan 4.556 nan 0.000 0.273 198 H C -0.489 174.909 175.328 0.118 0.000 0.997 198 H CA -1.137 54.961 56.048 0.083 0.000 1.177 198 H CB 0.243 30.051 29.762 0.077 0.000 1.471 198 H HN -0.288 7.936 8.280 -0.014 0.048 0.538 199 V N 1.452 121.514 119.914 0.246 0.000 2.557 199 V HA -0.239 nan 4.120 nan 0.000 0.301 199 V C 0.085 176.352 176.094 0.289 0.000 1.026 199 V CA 1.185 63.660 62.300 0.292 0.000 1.137 199 V CB -0.505 31.518 31.823 0.333 0.000 0.917 199 V HN -0.780 7.470 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 -1.442 175.221 176.600 0.105 0.000 0.956 200 K CA -2.469 53.914 56.287 0.160 0.000 0.834 200 K CB 1.131 33.681 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 4.856 123.792 119.070 -0.223 0.000 3.184 201 H HA -0.136 nan 4.556 nan 0.000 0.274 201 H C 0.127 175.230 175.328 -0.375 0.000 0.962 201 H CA 0.214 55.839 56.048 -0.705 0.000 1.441 201 H CB 0.252 29.378 29.762 -1.060 0.000 1.518 201 H HN 0.365 8.670 8.280 0.043 0.000 0.539 202 M N 6.529 126.030 119.600 -0.165 0.000 2.149 202 M HA -0.360 nan 4.480 nan 0.000 0.261 202 M C 0.571 176.677 176.300 -0.322 0.000 1.064 202 M CA 2.085 57.267 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 -4.934 115.974 121.223 -0.525 0.000 3.634 203 L HA -0.459 nan 4.340 nan 0.000 0.423 203 L C -1.021 175.679 176.870 -0.283 0.000 1.253 203 L CA 0.740 55.249 54.840 -0.552 0.000 0.885 203 L CB -2.065 39.649 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 -4.292 116.806 121.223 -0.207 0.000 2.845 204 L HA 0.548 nan 4.340 nan 0.000 0.223 204 L C -0.351 176.456 176.870 -0.105 0.000 1.981 204 L CA -1.585 53.170 54.840 -0.141 0.000 2.671 204 L CB 1.817 43.799 42.059 -0.128 0.000 2.610 204 L HN -0.498 7.608 8.230 -0.207 0.000 0.629 205 L N -3.476 117.704 121.223 -0.071 0.000 2.859 205 L HA 0.157 nan 4.340 nan 0.000 0.181 205 L C -0.099 176.767 176.870 -0.006 0.000 1.196 205 L CA 0.431 55.253 54.840 -0.029 0.000 1.062 205 L CB 0.929 42.990 42.059 0.003 0.000 1.961 205 L HN -0.335 7.852 8.230 -0.072 0.000 0.507 206 T N 0.228 114.828 114.554 0.076 0.000 3.542 206 T HA 0.252 nan 4.350 nan 0.000 0.276 206 T C -0.816 174.081 174.700 0.329 0.000 1.412 206 T CA -0.233 61.982 62.100 0.191 0.000 1.664 206 T CB -1.074 67.884 68.868 0.150 0.000 0.863 206 T HN -0.080 8.208 8.240 0.081 0.000 0.661 207 N N 6.917 125.843 118.700 0.376 0.000 3.124 207 N HA 0.338 nan 4.740 nan 0.000 0.284 207 N C 0.608 176.262 175.510 0.240 0.000 1.209 207 N CA -1.081 52.170 53.050 0.334 0.000 1.149 207 N CB -1.169 37.511 38.487 0.320 0.000 1.434 207 N HN 0.447 9.050 8.380 0.372 0.000 0.529 208 T N 3.575 118.157 114.554 0.046 0.000 2.821 208 T HA -0.205 nan 4.350 nan 0.000 0.267 208 T C 1.753 176.126 174.700 -0.544 0.000 1.046 208 T CA 4.301 66.083 62.100 -0.530 0.000 1.139 208 T CB -0.332 68.115 68.868 -0.701 0.000 0.871 208 T HN -0.106 8.192 8.240 0.175 0.046 0.454 209 F N 1.772 121.589 119.950 -0.222 0.000 2.075 209 F HA -0.379 nan 4.527 nan 0.000 0.297 209 F C 1.737 177.464 175.800 -0.122 0.000 1.113 209 F CA 3.992 61.952 58.000 -0.067 0.000 1.218 209 F CB -0.392 38.672 39.000 0.107 0.000 0.984 209 F HN -0.613 8.176 8.300 0.245 -0.343 0.472 210 G N -2.462 106.421 108.800 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 0.610 175.196 174.900 -0.524 0.000 1.154 210 G CA 1.903 47.007 45.100 0.006 0.000 0.767 210 G HN 0.114 8.896 8.290 0.247 -0.344 0.552 211 A N 2.197 124.610 122.820 -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 2.920 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 -0.232 7.714 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 1.976 178.022 176.117 -0.118 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 -0.072 118.566 118.700 -0.104 0.000 2.244 213 N HA -0.317 nan 4.740 nan 0.000 0.183 213 N C 2.234 177.726 175.510 -0.031 0.000 1.016 213 N CA 3.386 56.418 53.050 -0.031 0.000 0.866 213 N CB -0.139 38.357 38.487 0.015 0.000 0.980 213 N HN -0.402 7.897 8.380 -0.135 0.000 0.430 214 Y N 2.007 122.159 120.300 -0.246 0.000 2.181 214 Y HA -0.396 nan 4.550 nan 0.000 0.288 214 Y C 1.836 177.682 175.900 -0.091 0.000 1.146 214 Y CA 4.093 62.075 58.100 -0.197 0.000 1.164 214 Y CB 0.111 38.320 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 -0.819 119.071 119.914 -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 4.334 66.618 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 -0.271 7.920 8.190 0.002 0.000 0.447 216 A N -2.192 120.683 122.820 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 3.607 55.713 52.037 0.114 0.000 0.627 216 A CB -0.280 18.736 19.000 0.027 0.000 0.818 216 A HN -0.071 8.100 8.150 0.035 0.000 0.445 217 T N -8.288 106.258 114.554 -0.014 0.000 2.990 217 T HA 0.225 nan 4.350 nan 0.000 0.250 217 T C 1.848 176.486 174.700 -0.104 0.000 1.041 217 T CA 1.475 63.555 62.100 -0.034 0.000 1.010 217 T CB 0.647 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 -0.342 119.691 120.200 -0.278 0.000 2.490 218 E HA 0.221 nan 4.350 nan 0.000 0.209 218 E C 0.307 176.691 176.600 -0.359 0.000 0.971 218 E CA 0.725 56.873 56.400 -0.420 0.000 0.988 218 E CB 0.392 29.530 29.700 -0.936 0.000 1.029 218 E HN 0.393 8.454 8.360 -0.324 0.104 0.496 219 V N -2.079 117.670 119.914 -0.275 0.000 2.854 219 V HA 0.046 nan 4.120 nan 0.000 0.236 219 V C 0.512 176.565 176.094 -0.068 0.000 1.157 219 V CA 2.010 64.171 62.300 -0.232 0.000 1.187 219 V CB 1.613 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 1.858 121.854 119.950 0.077 0.000 2.679 220 F HA -0.100 nan 4.527 nan 0.000 0.351 220 F C -0.899 174.941 175.800 0.066 0.000 1.279 220 F CA 0.916 59.005 58.000 0.148 0.000 1.227 220 F CB -1.736 37.311 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 0.970 121.594 120.500 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 -2.431 53.742 56.100 0.123 0.000 0.887 221 R CB 2.054 32.398 30.300 0.072 0.000 1.184 221 R HN -0.300 8.073 8.270 0.228 0.034 0.445 222 E N 5.411 125.656 120.200 0.075 0.000 2.160 222 E HA -0.349 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 3.500 59.934 56.400 0.055 0.000 0.810 222 E CB 0.026 29.744 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 -2.428 117.809 120.200 0.062 0.000 2.268 223 E HA -0.211 nan 4.350 nan 0.000 0.195 223 E C 1.128 177.777 176.600 0.081 0.000 0.995 223 E CA 2.092 58.528 56.400 0.061 0.000 0.836 223 E CB -0.575 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 -3.337 117.949 121.223 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 41.364 42.059 0.111 0.000 1.217 224 L HN -0.415 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 -0.548 174.407 174.900 0.092 0.000 0.991 225 G CA -0.120 45.100 45.100 0.199 0.000 0.629 225 G HN -0.247 7.946 8.290 0.129 0.175 0.517 226 A N 0.955 123.812 122.820 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 0.730 19.726 19.000 -0.007 0.000 1.001 226 A HN -0.601 7.604 8.150 0.198 0.063 0.498 227 R N 4.158 124.538 120.500 -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 53.389 56.100 -0.115 0.000 0.901 227 R CB -0.387 29.836 30.300 -0.129 0.000 1.039 227 R HN 0.096 8.479 8.270 -0.341 -0.317 0.456 228 P HA -0.331 nan 4.420 nan 0.000 0.229 228 P C -0.252 177.015 177.300 -0.055 0.000 1.147 228 P CA 2.494 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 -5.724 114.638 120.400 -0.064 0.000 2.501 229 D HA 0.122 nan 4.640 nan 0.000 0.224 229 D C -0.921 175.326 176.300 -0.088 0.000 1.202 229 D CA -0.671 53.286 54.000 -0.071 0.000 0.829 229 D CB 0.173 40.938 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 0.471 123.229 122.820 -0.103 0.000 2.406 230 A HA 0.089 nan 4.320 nan 0.000 0.243 230 A C 0.266 177.775 177.584 -0.125 0.000 1.082 230 A CA 0.312 52.274 52.037 -0.125 0.000 0.786 230 A CB 0.697 19.602 19.000 -0.157 0.000 1.029 230 A HN -0.355 7.679 8.150 -0.101 0.056 0.495 231 T N 3.466 117.942 114.554 -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 1.015 63.046 62.100 -0.116 0.000 1.119 231 T CB 0.081 68.890 68.868 -0.099 0.000 0.891 231 T HN 0.312 8.364 8.240 -0.147 0.100 0.526 232 K N 6.637 126.944 120.400 -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 0.188 56.352 56.287 -0.206 0.000 0.940 232 K CB 0.746 32.816 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 4.226 124.236 119.914 0.160 0.000 2.709 233 V HA 0.774 nan 4.120 nan 0.000 0.308 233 V C -2.207 174.057 176.094 0.284 0.000 1.062 233 V CA -1.044 61.375 62.300 0.198 0.000 0.901 233 V CB 3.706 35.661 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 6.362 127.728 121.223 0.237 0.000 2.376 234 L HA 0.867 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 -1.266 53.705 54.840 0.219 0.000 0.828 234 L CB 3.835 46.008 42.059 0.189 0.000 1.249 234 L HN 0.845 9.206 8.230 0.220 0.000 0.409 235 I N 7.578 128.260 120.570 0.188 0.000 2.337 235 I HA 0.422 nan 4.170 nan 0.000 0.285 235 I C -1.137 175.164 176.117 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 37.465 38.000 0.262 0.000 1.370 235 I HN 0.966 9.238 8.210 0.103 0.000 0.470 236 I N 8.643 129.368 120.570 0.258 0.000 2.342 236 I HA 0.404 nan 4.170 nan 0.000 0.291 236 I C -1.389 174.878 176.117 0.251 0.000 1.010 236 I CA 0.046 61.482 61.300 0.227 0.000 1.308 236 I CB 0.815 38.871 38.000 0.093 0.000 1.400 236 I HN 0.847 9.211 8.210 0.258 0.000 0.488 237 I N 7.784 128.545 120.570 0.319 0.000 2.418 237 I HA 0.646 nan 4.170 nan 0.000 0.287 237 I C -1.971 174.328 176.117 0.303 0.000 1.008 237 I CA -1.235 60.216 61.300 0.251 0.000 1.104 237 I CB 1.693 39.837 38.000 0.239 0.000 1.264 237 I HN 0.751 9.205 8.210 0.407 0.000 0.438 238 T N 7.175 121.873 114.554 0.239 0.000 2.868 238 T HA 0.500 nan 4.350 nan 0.000 0.306 238 T C -2.361 172.544 174.700 0.341 0.000 1.224 238 T CA -1.127 61.155 62.100 0.304 0.000 1.012 238 T CB 2.888 71.991 68.868 0.390 0.000 1.221 238 T HN 0.829 9.159 8.240 0.150 0.000 0.499 239 D N 2.547 123.173 120.400 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 -1.387 52.874 54.000 0.434 0.000 0.824 239 D CB 1.633 42.707 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 0.199 nan 3.960 nan 0.000 0.290 240 G HA3 0.199 nan 3.960 nan 0.000 0.290 240 G C -2.990 171.952 174.900 0.070 0.000 1.437 240 G CA -0.196 44.777 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 -0.518 119.664 120.200 -0.031 0.000 2.383 241 E HA -0.104 nan 4.350 nan 0.000 0.264 241 E C -0.416 176.309 176.600 0.208 0.000 1.050 241 E CA 0.258 56.765 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 -0.190 0.000 0.424 242 A N 3.574 126.576 122.820 0.303 0.000 2.531 242 A HA -0.017 nan 4.320 nan 0.000 0.236 242 A C 0.489 178.227 177.584 0.258 0.000 1.062 242 A CA 0.754 52.970 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 -3.420 111.266 114.554 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 -0.083 62.111 62.100 0.158 0.000 0.988 243 T CB -0.073 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 1.637 122.175 120.400 0.231 0.000 2.727 244 D HA 0.263 nan 4.640 nan 0.000 0.264 244 D C -1.503 174.883 176.300 0.143 0.000 1.101 244 D CA -1.678 52.427 54.000 0.174 0.000 1.122 244 D CB 1.897 42.814 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 -2.358 113.255 115.700 -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 0.031 44.823 45.100 -0.513 0.000 1.238 246 G HN 0.321 7.903 8.290 -1.181 0.000 0.468 247 N N -2.283 116.441 118.700 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 2.639 41.203 38.487 0.128 0.000 1.470 247 N HN -0.134 8.286 8.380 0.067 0.000 0.517 248 I N -7.315 113.433 120.570 0.296 0.000 3.658 248 I HA 0.374 nan 4.170 nan 0.000 0.328 248 I C 0.344 176.512 176.117 0.085 0.000 1.567 248 I CA -1.528 59.879 61.300 0.179 0.000 1.078 248 I CB 0.473 38.564 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 -0.331 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 4.073 58.091 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 0.261 8.935 8.370 0.099 -0.245 0.456 250 A N -2.253 120.576 122.820 0.016 0.000 2.121 250 A HA -0.076 nan 4.320 nan 0.000 0.218 250 A C 0.563 178.133 177.584 -0.024 0.000 1.154 250 A CA 2.012 54.048 52.037 -0.003 0.000 0.679 250 A CB -0.574 18.431 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 -3.941 118.867 122.820 -0.020 0.000 2.390 251 A HA 0.230 nan 4.320 nan 0.000 0.232 251 A C 0.918 178.457 177.584 -0.074 0.000 1.233 251 A CA -0.055 51.955 52.037 -0.046 0.000 0.907 251 A CB 0.280 19.267 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 -0.377 119.984 120.400 -0.065 0.000 2.280 252 K HA -0.329 nan 4.320 nan 0.000 0.202 252 K C 0.563 177.092 176.600 -0.119 0.000 1.047 252 K CA 2.979 59.215 56.287 -0.085 0.000 0.942 252 K CB -0.264 32.199 32.500 -0.062 0.000 0.739 252 K HN -0.560 7.491 8.250 -0.044 0.172 0.457 253 D N -4.355 115.969 120.400 -0.127 0.000 2.340 253 D HA -0.067 nan 4.640 nan 0.000 0.220 253 D C -0.075 176.114 176.300 -0.184 0.000 1.039 253 D CA -0.682 53.232 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 0.105 8.370 8.370 -0.119 0.033 0.523 254 I N 0.774 121.225 120.570 -0.198 0.000 2.353 254 I HA 0.062 nan 4.170 nan 0.000 0.293 254 I C -0.696 175.314 176.117 -0.179 0.000 0.992 254 I CA -0.700 60.469 61.300 -0.217 0.000 1.268 254 I CB 1.464 39.331 38.000 -0.222 0.000 1.387 254 I HN -0.650 7.376 8.210 -0.172 0.081 0.478 255 I N 7.571 128.053 120.570 -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 0.760 61.946 61.300 -0.190 0.000 1.350 255 I CB -1.322 36.660 38.000 -0.031 0.000 1.419 255 I HN 0.343 8.483 8.210 -0.117 0.000 0.523 256 R N 6.687 127.018 120.500 -0.283 0.000 2.295 256 R HA 0.624 nan 4.340 nan 0.000 0.324 256 R C -1.245 174.982 176.300 -0.122 0.000 0.968 256 R CA -1.222 54.808 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 8.801 8.270 -0.462 0.000 0.450 257 Y N 3.775 124.173 120.300 0.163 0.000 2.409 257 Y HA 0.775 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 -0.926 57.315 58.100 0.235 0.000 1.094 257 Y CB 3.909 42.519 38.460 0.250 0.000 1.210 257 Y HN 0.830 9.324 8.280 0.357 0.000 0.456 258 I N 1.454 122.187 120.570 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 -1.780 59.622 61.300 0.170 0.000 1.053 258 I CB 3.947 42.031 38.000 0.139 0.000 1.241 258 I HN 0.772 9.146 8.210 0.274 0.000 0.421 259 I N 7.933 128.538 120.570 0.057 0.000 2.382 259 I HA 0.534 nan 4.170 nan 0.000 0.285 259 I C -1.466 174.581 176.117 -0.116 0.000 1.007 259 I CA -1.454 59.820 61.300 -0.044 0.000 1.142 259 I CB 1.454 39.408 38.000 -0.077 0.000 1.289 259 I HN 0.988 9.256 8.210 0.096 0.000 0.453 260 G N 6.833 115.469 108.800 -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 -0.329 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 4.556 125.084 120.570 -0.070 0.000 2.509 261 I HA 0.595 nan 4.170 nan 0.000 0.293 261 I C -0.850 175.298 176.117 0.051 0.000 1.020 261 I CA -1.366 59.839 61.300 -0.158 0.000 1.088 261 I CB 2.133 39.748 38.000 -0.641 0.000 1.267 261 I HN 0.492 8.772 8.210 0.116 0.000 0.430 262 G N 4.895 113.706 108.800 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 -0.088 174.905 174.900 0.154 0.000 1.328 262 G CA -0.337 44.831 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 1.256 121.691 120.400 0.059 0.000 2.286 263 K HA -0.367 nan 4.320 nan 0.000 0.203 263 K C 1.340 177.819 176.600 -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 -1.942 117.070 119.070 -0.097 0.000 2.547 264 H HA -0.067 nan 4.556 nan 0.000 0.266 264 H C 0.189 175.231 175.328 -0.477 0.000 0.988 264 H CA 1.895 57.751 56.048 -0.319 0.000 1.147 264 H CB -0.200 29.272 29.762 -0.483 0.000 1.365 264 H HN 0.046 8.296 8.280 0.027 0.046 0.589 265 F N -2.297 117.722 119.950 0.115 0.000 2.841 265 F HA 0.270 nan 4.527 nan 0.000 0.358 265 F C -0.785 175.042 175.800 0.046 0.000 1.261 265 F CA -1.067 56.984 58.000 0.085 0.000 1.233 265 F CB -0.380 38.669 39.000 0.082 0.000 1.008 265 F HN -0.373 7.850 8.300 0.160 0.173 0.507 266 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 -3.596 111.010 114.554 0.088 0.000 2.908 267 T HA 0.407 nan 4.350 nan 0.000 0.290 267 T C -0.498 174.252 174.700 0.084 0.000 1.034 267 T CA -2.122 60.019 62.100 0.067 0.000 1.010 267 T CB 2.670 71.567 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 1.559 121.994 120.400 0.059 0.000 2.097 268 K HA -0.199 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 2.348 58.666 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 -2.266 117.958 120.200 0.040 0.000 2.038 269 E HA -0.297 nan 4.350 nan 0.000 0.195 269 E C 2.489 179.130 176.600 0.070 0.000 1.000 269 E CA 3.520 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 0.300 8.666 8.360 0.041 0.018 0.448 270 S N -0.530 115.242 115.700 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 7.829 8.310 0.102 0.000 0.457 271 Q N 1.778 121.759 119.800 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 0.089 0.000 0.972 271 Q CA 2.901 58.835 55.803 0.219 0.000 0.847 271 Q CB -0.186 28.645 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 -0.671 119.486 120.200 -0.071 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 2.674 58.823 56.400 -0.418 0.000 0.804 272 E CB -0.433 29.100 29.700 -0.279 0.000 0.745 272 E HN -0.100 8.167 8.360 -0.008 0.087 0.458 273 T N -2.553 111.991 114.554 -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 65.252 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 7.844 8.240 0.051 0.018 0.494 274 L N 0.066 121.389 121.223 0.167 0.000 2.313 274 L HA -0.220 nan 4.340 nan 0.000 0.214 274 L C 2.239 179.210 176.870 0.168 0.000 1.119 274 L CA 2.294 57.272 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 -0.505 118.522 119.070 -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 2.847 58.847 56.048 -0.081 0.000 1.285 275 H CB -0.828 28.900 29.762 -0.056 0.000 1.368 275 H HN -0.349 7.968 8.280 0.325 0.157 0.495 276 K N 0.400 120.692 120.400 -0.179 0.000 2.360 276 K HA -0.259 nan 4.320 nan 0.000 0.201 276 K C 0.998 177.370 176.600 -0.379 0.000 1.046 276 K CA 2.259 58.358 56.287 -0.313 0.000 0.945 276 K CB -1.169 31.086 32.500 -0.409 0.000 0.750 276 K HN -0.101 8.029 8.250 -0.201 0.000 0.464 277 F N -2.358 117.536 119.950 -0.093 0.000 2.569 277 F HA -0.061 nan 4.527 nan 0.000 0.295 277 F C -0.315 175.412 175.800 -0.122 0.000 1.115 277 F CA 0.260 58.169 58.000 -0.152 0.000 1.450 277 F CB 0.452 39.345 39.000 -0.178 0.000 1.107 277 F HN -0.663 7.268 8.300 -0.358 0.155 0.563 278 A N -2.163 120.677 122.820 0.034 0.000 2.269 278 A HA 0.367 nan 4.320 nan 0.000 0.327 278 A C -0.572 176.886 177.584 -0.211 0.000 1.112 278 A CA -1.660 50.339 52.037 -0.063 0.000 0.865 278 A CB 1.786 20.785 19.000 -0.001 0.000 1.227 278 A HN -0.637 7.417 8.150 0.013 0.104 0.498 279 S N 1.429 116.833 115.700 -0.493 0.000 2.614 279 S HA -0.013 nan 4.470 nan 0.000 0.265 279 S C -1.256 173.069 174.600 -0.458 0.000 1.303 279 S CA 0.704 58.453 58.200 -0.751 0.000 1.000 279 S CB 0.940 63.188 63.200 -1.587 0.000 0.935 279 S HN 0.479 8.334 8.310 -0.594 0.099 0.551 280 K N 0.841 121.080 120.400 -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 -2.137 54.157 56.287 0.011 0.000 0.895 280 K CB 1.128 33.614 32.500 -0.024 0.000 1.060 280 K HN 0.124 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 -0.573 176.787 177.300 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 1.799 124.598 122.820 -0.034 0.000 1.978 282 A HA -0.372 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 3.005 54.925 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 -2.586 113.065 115.700 -0.081 0.000 2.440 283 S HA -0.328 nan 4.470 nan 0.000 0.238 283 S C 1.307 175.852 174.600 -0.092 0.000 1.010 283 S CA 2.588 60.750 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 -0.011 8.256 8.310 -0.055 0.011 0.501 284 E N 0.316 120.425 120.200 -0.152 0.000 2.206 284 E HA -0.028 nan 4.350 nan 0.000 0.195 284 E C 1.223 177.553 176.600 -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 30.505 29.700 -0.584 0.000 0.841 284 E HN -0.422 7.715 8.360 -0.100 0.163 0.477 285 F N -2.816 117.070 119.950 -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 1.918 59.807 58.000 -0.185 0.000 1.375 285 F CB 0.959 39.710 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 -0.448 119.493 119.914 0.046 0.000 2.398 286 V HA 0.305 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 -1.092 61.209 62.300 0.002 0.000 0.868 286 V CB 0.058 31.799 31.823 -0.138 0.000 0.982 286 V HN -0.119 7.968 8.190 -0.017 0.092 0.443 287 K N 6.992 127.399 120.400 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 2.325 34.821 32.500 -0.006 0.000 1.120 287 K HN 0.837 9.101 8.250 0.023 0.000 0.428 288 I N 2.366 122.889 120.570 -0.079 0.000 2.406 288 I HA 0.629 nan 4.170 nan 0.000 0.290 288 I C -0.545 175.520 176.117 -0.087 0.000 0.999 288 I CA -2.127 59.111 61.300 -0.102 0.000 1.124 288 I CB 0.567 38.533 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 0.259 177.075 176.870 -0.089 0.000 0.998 289 L CA -1.231 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 0.636 8.780 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 40.956 40.800 0.007 0.000 0.947 290 D HN 0.340 8.687 8.370 -0.039 0.000 0.494 291 T N -7.936 106.583 114.554 -0.057 0.000 2.864 291 T HA 0.192 nan 4.350 nan 0.000 0.299 291 T C 0.073 174.712 174.700 -0.101 0.000 1.166 291 T CA -2.106 59.984 62.100 -0.017 0.000 1.007 291 T CB 2.834 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 -0.477 119.487 119.950 0.022 0.000 2.407 292 F HA -0.152 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 2.804 60.804 58.000 0.001 0.000 1.422 292 F CB -0.204 38.803 39.000 0.012 0.000 1.067 292 F HN 0.079 8.671 8.300 0.486 0.000 0.539 293 E N 1.341 121.640 120.200 0.165 0.000 2.118 293 E HA -0.341 nan 4.350 nan 0.000 0.195 293 E C 2.251 178.884 176.600 0.055 0.000 0.992 293 E CA 3.384 59.841 56.400 0.095 0.000 0.804 293 E CB -0.738 29.009 29.700 0.078 0.000 0.741 293 E HN 0.484 8.932 8.360 0.196 0.029 0.458 294 K N -1.333 119.079 120.400 0.020 0.000 2.360 294 K HA -0.199 nan 4.320 nan 0.000 0.201 294 K C 2.194 178.779 176.600 -0.026 0.000 1.046 294 K CA 1.128 57.409 56.287 -0.010 0.000 0.945 294 K CB -0.815 31.660 32.500 -0.043 0.000 0.750 294 K HN -0.610 7.534 8.250 0.020 0.118 0.464 295 L N -0.600 120.598 121.223 -0.041 0.000 2.275 295 L HA -0.336 nan 4.340 nan 0.000 0.215 295 L C 1.827 178.769 176.870 0.120 0.000 1.119 295 L CA 2.825 57.613 54.840 -0.087 0.000 0.790 295 L CB -0.526 41.456 42.059 -0.129 0.000 0.919 295 L HN -0.120 7.922 8.230 -0.017 0.177 0.443 296 K N -0.281 120.191 120.400 0.119 0.000 2.062 296 K HA -0.302 nan 4.320 nan 0.000 0.205 296 K C 2.001 178.704 176.600 0.171 0.000 1.051 296 K CA 3.082 59.471 56.287 0.170 0.000 0.941 296 K CB -0.537 32.027 32.500 0.107 0.000 0.719 296 K HN -0.124 8.031 8.250 0.076 0.140 0.440 297 D N 0.413 120.870 120.400 0.096 0.000 2.084 297 D HA -0.280 nan 4.640 nan 0.000 0.194 297 D C 2.352 178.698 176.300 0.076 0.000 0.990 297 D CA 3.741 57.778 54.000 0.062 0.000 0.826 297 D CB -0.255 40.561 40.800 0.027 0.000 0.971 297 D HN -0.711 7.608 8.370 0.068 0.092 0.453 298 L N -0.450 120.821 121.223 0.081 0.000 2.043 298 L HA -0.355 nan 4.340 nan 0.000 0.212 298 L C 1.174 178.191 176.870 0.246 0.000 1.075 298 L CA 3.267 58.168 54.840 0.100 0.000 0.752 298 L CB -0.169 41.887 42.059 -0.006 0.000 0.891 298 L HN 0.075 8.332 8.230 0.046 0.000 0.432 299 F N -1.565 118.518 119.950 0.223 0.000 2.171 299 F HA -0.358 nan 4.527 nan 0.000 0.300 299 F C 1.359 177.191 175.800 0.055 0.000 1.090 299 F CA 3.414 61.527 58.000 0.188 0.000 1.293 299 F CB -0.350 38.743 39.000 0.156 0.000 1.013 299 F HN -0.350 8.235 8.300 0.475 0.000 0.486 300 T N 2.442 116.940 114.554 -0.093 0.000 2.708 300 T HA -0.418 nan 4.350 nan 0.000 0.266 300 T C 2.314 176.905 174.700 -0.182 0.000 1.037 300 T CA 5.137 67.113 62.100 -0.207 0.000 1.146 300 T CB -0.604 68.225 68.868 -0.066 0.000 0.865 300 T HN -0.434 7.784 8.240 0.106 0.085 0.435 301 E N 2.043 122.195 120.200 -0.080 0.000 2.031 301 E HA -0.323 nan 4.350 nan 0.000 0.193 301 E C 2.658 179.212 176.600 -0.077 0.000 0.994 301 E CA 3.143 59.508 56.400 -0.058 0.000 0.800 301 E CB -0.232 29.460 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 -2.879 118.308 121.223 -0.060 0.000 2.191 302 L HA -0.248 nan 4.340 nan 0.000 0.212 302 L C 2.336 179.122 176.870 -0.139 0.000 1.103 302 L CA 3.134 57.940 54.840 -0.057 0.000 0.769 302 L CB -0.746 41.331 42.059 0.029 0.000 0.908 302 L HN -0.044 8.177 8.230 -0.015 0.000 0.438 303 Q N -0.706 118.934 119.800 -0.268 0.000 2.224 303 Q HA -0.273 nan 4.340 nan 0.000 0.203 303 Q C 2.282 178.129 176.000 -0.254 0.000 0.970 303 Q CA 2.844 58.461 55.803 -0.311 0.000 0.865 303 Q CB -0.354 28.102 28.738 -0.471 0.000 0.922 303 Q HN -0.271 7.777 8.270 -0.336 0.020 0.445 304 K N -1.631 118.647 120.400 -0.204 0.000 2.442 304 K HA -0.169 nan 4.320 nan 0.000 0.198 304 K C 0.912 177.390 176.600 -0.204 0.000 1.042 304 K CA 0.696 56.874 56.287 -0.181 0.000 0.958 304 K CB -0.573 31.867 32.500 -0.100 0.000 0.766 304 K HN -0.438 7.566 8.250 -0.182 0.138 0.474 305 K N -2.168 118.137 120.400 -0.158 0.000 2.440 305 K HA 0.064 nan 4.320 nan 0.000 0.206 305 K C -0.441 176.085 176.600 -0.124 0.000 1.025 305 K CA -0.995 55.276 56.287 -0.027 0.000 1.135 305 K CB 0.224 32.770 32.500 0.076 0.000 0.856 305 K HN -0.564 7.403 8.250 -0.145 0.197 0.502 306 I N 2.289 122.633 120.570 -0.376 0.000 2.325 306 I HA -0.068 nan 4.170 nan 0.000 0.291 306 I C -0.737 175.080 176.117 -0.500 0.000 1.019 306 I CA 0.608 61.747 61.300 -0.268 0.000 1.302 306 I CB 0.303 38.189 38.000 -0.190 0.000 1.401 306 I HN -0.494 7.299 8.210 -0.426 0.162 0.485 307 Y N 5.534 125.850 120.300 0.027 0.000 2.553 307 Y HA 0.141 nan 4.550 nan 0.000 0.347 307 Y C -0.515 175.408 175.900 0.038 0.000 1.019 307 Y CA -1.179 56.936 58.100 0.026 0.000 1.032 307 Y CB 2.204 40.678 38.460 0.023 0.000 1.284 307 Y HN 0.006 8.391 8.280 0.174 0.000 0.466 308 V N 4.164 124.196 119.914 0.197 0.000 2.385 308 V HA 0.144 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 -0.496 31.379 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 5.787 126.416 120.570 0.099 0.000 2.720 309 I HA 0.150 nan 4.170 nan 0.000 0.287 309 I C 0.616 176.757 176.117 0.041 0.000 1.090 309 I CA -0.533 60.804 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 0.104 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