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 1ii4_1_F DATA FIRST_RESID 150 DATA SEQUENCE NKRAPYWTNT EKMEKRLHAV PAANTVKFRC PAGGNPMPTM RWLKNGKEFK DATA SEQUENCE QEHRIGGYKV RNQHWSLIME SVVPSDKGNY TCVVENEYGS INHTYHLDVV DATA SEQUENCE ERWPHRPILQ AGLPANASTV VGGDVEFVcK VYSDAQPHIQ WIKHVXXXXX DATA SEQUENCE XXXXXXXPYL KVLKAAGVNT TDKEIEVLYI RNVTFEDAGE YTcLAGNSIG DATA SEQUENCE ISFHSAWLTV LP 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 150 N HA 0.000 nan 4.740 nan 0.000 0.220 150 N C 0.000 175.445 175.510 -0.109 0.000 1.280 150 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 150 N CB 0.000 38.448 38.487 -0.066 0.000 1.341 151 K N 1.608 121.909 120.400 -0.165 0.000 2.339 151 K HA 0.775 5.093 4.320 -0.002 0.000 0.286 151 K C 0.536 176.836 176.600 -0.499 0.000 1.050 151 K CA 0.357 56.470 56.287 -0.290 0.000 0.956 151 K CB 0.029 32.338 32.500 -0.318 0.000 0.990 151 K HN 1.208 nan 8.250 nan 0.000 0.475 152 R N 0.323 120.583 120.500 -0.400 0.000 2.739 152 R HA 0.787 5.126 4.340 -0.002 0.000 0.271 152 R C -0.350 175.867 176.300 -0.138 0.000 1.010 152 R CA -0.550 55.346 56.100 -0.340 0.000 0.897 152 R CB 1.502 31.670 30.300 -0.221 0.000 1.236 152 R HN 0.621 nan 8.270 nan 0.000 0.466 153 A N 1.891 124.678 122.820 -0.056 0.000 2.386 153 A HA 0.440 4.759 4.320 -0.002 0.000 0.246 153 A C -2.135 175.482 177.584 0.055 0.000 1.089 153 A CA -1.293 50.783 52.037 0.065 0.000 0.790 153 A CB -0.431 18.597 19.000 0.047 0.000 1.042 153 A HN 0.572 nan 8.150 nan 0.000 0.497 154 P HA 0.342 nan 4.420 nan 0.000 0.269 154 P C -1.169 176.016 177.300 -0.191 0.000 1.209 154 P CA 0.748 63.762 63.100 -0.144 0.000 0.776 154 P CB 0.150 31.688 31.700 -0.271 0.000 0.876 155 Y N -1.300 118.705 120.300 -0.492 0.000 2.581 155 Y HA 0.573 5.122 4.550 -0.002 0.000 0.337 155 Y C -1.550 174.058 175.900 -0.486 0.000 1.108 155 Y CA -1.962 55.816 58.100 -0.535 0.000 1.033 155 Y CB 0.438 38.730 38.460 -0.281 0.000 1.318 155 Y HN 0.338 nan 8.280 nan 0.000 0.459 156 W N 2.262 123.462 121.300 -0.167 0.000 2.304 156 W HA 0.395 5.053 4.660 -0.002 0.000 0.313 156 W C 0.837 177.230 176.519 -0.211 0.000 1.323 156 W CA 0.061 57.256 57.345 -0.251 0.000 1.223 156 W CB 1.654 31.017 29.460 -0.162 0.000 1.237 156 W HN 0.823 nan 8.180 nan 0.000 0.535 157 T N -1.494 113.033 114.554 -0.045 0.000 3.065 157 T HA 0.029 4.378 4.350 -0.002 0.000 0.252 157 T C 0.402 175.133 174.700 0.052 0.000 1.099 157 T CA 0.133 62.214 62.100 -0.032 0.000 1.063 157 T CB -0.033 68.749 68.868 -0.142 0.000 0.948 157 T HN 0.524 nan 8.240 nan 0.000 0.506 158 N N 1.099 119.833 118.700 0.056 0.000 2.722 158 N HA 0.132 4.870 4.740 -0.002 0.000 0.242 158 N C 0.849 176.366 175.510 0.013 0.000 1.398 158 N CA 0.146 53.223 53.050 0.046 0.000 0.755 158 N CB 0.995 39.512 38.487 0.050 0.000 1.268 158 N HN 0.242 nan 8.380 nan 0.000 0.522 159 T N -2.015 112.550 114.554 0.018 0.000 2.929 159 T HA -0.112 4.237 4.350 -0.002 0.000 0.271 159 T C 1.875 176.551 174.700 -0.039 0.000 1.085 159 T CA 1.709 63.779 62.100 -0.049 0.000 1.125 159 T CB -0.219 68.651 68.868 0.003 0.000 0.874 159 T HN 0.482 nan 8.240 nan 0.000 0.494 160 E N 2.085 122.288 120.200 0.005 0.000 2.038 160 E HA -0.078 4.271 4.350 -0.002 0.000 0.195 160 E C 2.318 178.939 176.600 0.035 0.000 1.000 160 E CA 2.076 58.488 56.400 0.021 0.000 0.803 160 E CB -1.497 28.220 29.700 0.029 0.000 0.750 160 E HN 0.889 nan 8.360 nan 0.000 0.448 161 K N -0.296 120.129 120.400 0.042 0.000 2.574 161 K HA 0.251 4.570 4.320 -0.002 0.000 0.193 161 K C 1.926 178.607 176.600 0.134 0.000 1.035 161 K CA 1.436 57.771 56.287 0.081 0.000 0.982 161 K CB -0.519 32.031 32.500 0.084 0.000 0.795 161 K HN 0.569 nan 8.250 nan 0.000 0.491 162 M N -0.996 118.639 119.600 0.059 0.000 2.331 162 M HA 0.105 4.584 4.480 -0.002 0.000 0.266 162 M C 2.456 178.825 176.300 0.115 0.000 1.055 162 M CA 0.777 56.116 55.300 0.065 0.000 1.048 162 M CB 0.921 33.246 32.600 -0.457 0.000 1.460 162 M HN 0.477 nan 8.290 nan 0.000 0.519 163 E N 1.948 122.195 120.200 0.079 0.000 2.130 163 E HA -0.182 4.167 4.350 -0.002 0.000 0.196 163 E C 1.325 178.023 176.600 0.164 0.000 0.998 163 E CA 1.329 57.781 56.400 0.088 0.000 0.806 163 E CB -0.473 29.260 29.700 0.055 0.000 0.738 163 E HN 0.505 nan 8.360 nan 0.000 0.459 164 K N 0.565 121.096 120.400 0.217 0.000 2.167 164 K HA 0.147 4.466 4.320 -0.002 0.000 0.275 164 K C 1.002 177.865 176.600 0.437 0.000 1.103 164 K CA -0.160 56.256 56.287 0.215 0.000 0.963 164 K CB 0.068 32.617 32.500 0.080 0.000 1.243 164 K HN 0.256 nan 8.250 nan 0.000 0.407 165 R N 1.949 122.647 120.500 0.331 0.000 2.075 165 R HA -0.036 4.302 4.340 -0.002 0.000 0.226 165 R C 0.532 177.070 176.300 0.397 0.000 1.114 165 R CA 0.513 56.822 56.100 0.349 0.000 0.972 165 R CB -0.085 30.285 30.300 0.117 0.000 0.869 165 R HN 0.350 nan 8.270 nan 0.000 0.437 166 L N 1.673 123.057 121.223 0.269 0.000 2.265 166 L HA 0.235 4.573 4.340 -0.002 0.000 0.288 166 L C -1.282 175.744 176.870 0.260 0.000 1.058 166 L CA -0.395 54.588 54.840 0.237 0.000 0.809 166 L CB 0.814 42.948 42.059 0.125 0.000 1.179 166 L HN 0.038 nan 8.230 nan 0.000 0.429 167 H N 4.651 123.827 119.070 0.178 0.000 2.638 167 H HA 0.701 5.256 4.556 -0.002 0.000 0.303 167 H C -0.439 174.949 175.328 0.100 0.000 1.034 167 H CA -0.041 56.095 56.048 0.145 0.000 1.225 167 H CB 1.316 31.211 29.762 0.222 0.000 1.394 167 H HN 0.771 nan 8.280 nan 0.000 0.477 168 A N 3.744 126.626 122.820 0.104 0.000 2.258 168 A HA 0.634 4.953 4.320 -0.002 0.000 0.316 168 A C -0.463 177.145 177.584 0.040 0.000 1.279 168 A CA -0.611 51.472 52.037 0.076 0.000 0.876 168 A CB 0.180 19.212 19.000 0.052 0.000 1.170 168 A HN 0.529 nan 8.150 nan 0.000 0.520 169 V N 0.286 120.224 119.914 0.040 0.000 2.962 169 V HA 0.842 4.960 4.120 -0.002 0.000 0.313 169 V C -2.932 173.173 176.094 0.018 0.000 1.099 169 V CA -2.572 59.736 62.300 0.013 0.000 0.971 169 V CB 2.120 33.938 31.823 -0.008 0.000 1.028 169 V HN 0.690 nan 8.190 nan 0.000 0.430 170 P HA 0.274 nan 4.420 nan 0.000 0.271 170 P C 0.129 177.441 177.300 0.019 0.000 1.216 170 P CA 0.402 63.514 63.100 0.021 0.000 0.776 170 P CB 1.093 32.801 31.700 0.014 0.000 0.881 171 A N 3.469 126.309 122.820 0.033 0.000 2.536 171 A HA 0.328 4.646 4.320 -0.002 0.000 0.234 171 A C 1.402 178.998 177.584 0.020 0.000 1.076 171 A CA 0.912 52.968 52.037 0.031 0.000 0.769 171 A CB -1.257 17.771 19.000 0.048 0.000 1.020 171 A HN 0.943 nan 8.150 nan 0.000 0.508 172 A N 0.649 123.477 122.820 0.014 0.000 3.201 172 A HA -0.171 4.148 4.320 -0.002 0.000 0.260 172 A C 0.334 177.911 177.584 -0.012 0.000 1.222 172 A CA 1.307 53.347 52.037 0.005 0.000 1.124 172 A CB -2.685 16.322 19.000 0.011 0.000 1.155 172 A HN 1.005 nan 8.150 nan 0.000 0.924 173 N N -0.137 118.550 118.700 -0.021 0.000 2.476 173 N HA 0.633 5.371 4.740 -0.002 0.000 0.276 173 N C -0.008 175.465 175.510 -0.062 0.000 1.204 173 N CA 0.489 53.516 53.050 -0.038 0.000 0.974 173 N CB 0.726 39.190 38.487 -0.039 0.000 1.204 173 N HN 0.233 nan 8.380 nan 0.000 0.543 174 T N 0.318 114.825 114.554 -0.078 0.000 2.845 174 T HA 0.477 4.826 4.350 -0.002 0.000 0.288 174 T C -0.358 174.238 174.700 -0.173 0.000 0.980 174 T CA -0.440 61.594 62.100 -0.111 0.000 1.071 174 T CB 0.660 69.471 68.868 -0.094 0.000 0.941 174 T HN 0.034 nan 8.240 nan 0.000 0.487 175 V N 3.643 123.396 119.914 -0.268 0.000 2.555 175 V HA 0.563 4.681 4.120 -0.002 0.000 0.302 175 V C -0.091 175.660 176.094 -0.571 0.000 1.038 175 V CA -0.857 61.164 62.300 -0.465 0.000 0.887 175 V CB 1.844 33.286 31.823 -0.635 0.000 0.991 175 V HN 0.763 nan 8.190 nan 0.000 0.434 176 K N 4.032 124.069 120.400 -0.604 0.000 2.535 176 K HA 0.558 4.877 4.320 -0.002 0.000 0.253 176 K C -1.795 174.464 176.600 -0.570 0.000 0.953 176 K CA -0.452 55.553 56.287 -0.470 0.000 0.863 176 K CB 0.915 33.286 32.500 -0.215 0.000 1.111 176 K HN 0.406 nan 8.250 nan 0.000 0.431 177 F N 3.409 123.122 119.950 -0.395 0.000 2.410 177 F HA 0.483 5.009 4.527 -0.002 0.000 0.349 177 F C 0.461 176.268 175.800 0.011 0.000 1.117 177 F CA -0.533 57.207 58.000 -0.432 0.000 1.104 177 F CB 1.328 40.022 39.000 -0.509 0.000 1.122 177 F HN 0.312 nan 8.300 nan 0.000 0.483 178 R N 2.091 122.815 120.500 0.374 0.000 2.740 178 R HA 0.691 5.030 4.340 -0.002 0.000 0.282 178 R C -1.408 175.192 176.300 0.501 0.000 0.969 178 R CA -0.651 55.733 56.100 0.473 0.000 0.918 178 R CB 1.860 32.337 30.300 0.294 0.000 1.175 178 R HN 0.611 nan 8.270 nan 0.000 0.464 179 C N 2.729 122.283 119.300 0.423 0.000 3.471 179 C HA 0.247 4.705 4.460 -0.002 0.000 0.191 179 C C -2.505 172.559 174.990 0.123 0.000 1.480 179 C CA -1.531 57.513 59.018 0.043 0.000 1.281 179 C CB 0.370 28.053 27.740 -0.096 0.000 1.898 179 C HN 0.565 nan 8.230 nan 0.000 0.533 180 P HA 0.207 nan 4.420 nan 0.000 0.260 180 P C -0.024 177.059 177.300 -0.362 0.000 1.185 180 P CA 1.208 64.255 63.100 -0.087 0.000 0.763 180 P CB 0.546 32.288 31.700 0.071 0.000 0.776 181 A N 3.394 125.464 122.820 -1.249 0.000 2.437 181 A HA 0.946 5.265 4.320 -0.002 0.000 0.292 181 A C -0.093 176.895 177.584 -0.994 0.000 1.173 181 A CA -0.261 51.115 52.037 -1.102 0.000 0.785 181 A CB 1.785 20.013 19.000 -1.287 0.000 1.351 181 A HN 0.543 nan 8.150 nan 0.000 0.431 182 G N -2.178 106.039 108.800 -0.973 0.000 2.687 182 G HA2 0.841 4.800 3.960 -0.002 0.000 0.291 182 G HA3 0.841 4.800 3.960 -0.002 0.000 0.291 182 G C -0.341 174.306 174.900 -0.423 0.000 1.420 182 G CA -0.063 44.618 45.100 -0.699 0.000 0.796 182 G HN 2.340 nan 8.290 nan 0.000 0.485 183 G N -0.843 107.996 108.800 0.066 0.000 2.326 183 G HA2 0.426 4.384 3.960 -0.002 0.000 0.478 183 G HA3 0.426 4.384 3.960 -0.002 0.000 0.478 183 G C -1.660 173.312 174.900 0.119 0.000 1.551 183 G CA -0.375 44.838 45.100 0.188 0.000 0.946 183 G HN 1.223 nan 8.290 nan 0.000 0.671 184 N N 1.864 120.615 118.700 0.085 0.000 2.399 184 N HA 0.744 5.483 4.740 -0.002 0.000 0.280 184 N C -1.989 173.583 175.510 0.103 0.000 1.008 184 N CA -1.612 51.482 53.050 0.073 0.000 0.894 184 N CB 2.927 41.434 38.487 0.033 0.000 1.273 184 N HN 0.424 nan 8.380 nan 0.000 0.486 185 P HA -0.005 nan 4.420 nan 0.000 0.271 185 P C -0.059 177.319 177.300 0.130 0.000 1.233 185 P CA -0.316 62.864 63.100 0.133 0.000 0.789 185 P CB 0.538 32.316 31.700 0.131 0.000 0.951 186 M N 2.341 122.018 119.600 0.128 0.000 2.408 186 M HA 0.042 4.521 4.480 -0.002 0.000 0.363 186 M C -1.727 174.682 176.300 0.182 0.000 1.636 186 M CA -0.901 54.499 55.300 0.168 0.000 1.029 186 M CB -0.958 31.739 32.600 0.162 0.000 2.068 186 M HN 0.265 nan 8.290 nan 0.000 0.466 187 P HA 0.164 nan 4.420 nan 0.000 0.272 187 P C -0.453 177.013 177.300 0.277 0.000 1.230 187 P CA -0.181 63.018 63.100 0.165 0.000 0.788 187 P CB 0.216 31.939 31.700 0.038 0.000 0.949 188 T N -1.324 113.347 114.554 0.194 0.000 2.912 188 T HA 0.675 5.024 4.350 -0.002 0.000 0.280 188 T C 0.059 174.904 174.700 0.242 0.000 0.989 188 T CA -0.861 61.357 62.100 0.196 0.000 0.995 188 T CB 1.104 70.041 68.868 0.115 0.000 1.077 188 T HN 0.547 nan 8.240 nan 0.000 0.531 189 M N 0.781 120.512 119.600 0.218 0.000 2.386 189 M HA 0.600 5.079 4.480 -0.002 0.000 0.293 189 M C -1.645 174.734 176.300 0.132 0.000 1.120 189 M CA -0.678 54.742 55.300 0.199 0.000 0.909 189 M CB 2.019 34.825 32.600 0.344 0.000 1.661 189 M HN 0.705 nan 8.290 nan 0.000 0.452 190 R N 2.663 123.182 120.500 0.032 0.000 2.807 190 R HA 0.649 4.988 4.340 -0.002 0.000 0.276 190 R C -2.130 174.149 176.300 -0.035 0.000 0.979 190 R CA -0.384 55.773 56.100 0.095 0.000 0.928 190 R CB 2.049 32.406 30.300 0.095 0.000 1.191 190 R HN 0.686 nan 8.270 nan 0.000 0.471 191 W N 2.496 123.928 121.300 0.220 0.000 2.656 191 W HA 0.531 5.190 4.660 -0.002 0.000 0.327 191 W C -0.852 175.781 176.519 0.191 0.000 1.041 191 W CA -0.470 57.005 57.345 0.216 0.000 1.229 191 W CB 1.295 30.917 29.460 0.270 0.000 1.397 191 W HN 0.123 nan 8.180 nan 0.000 0.479 192 L N 2.987 124.397 121.223 0.313 0.000 2.342 192 L HA 0.583 4.921 4.340 -0.002 0.000 0.271 192 L C -0.201 176.617 176.870 -0.087 0.000 1.008 192 L CA -1.319 53.600 54.840 0.133 0.000 0.818 192 L CB 1.916 43.996 42.059 0.036 0.000 1.296 192 L HN 0.290 nan 8.230 nan 0.000 0.427 193 K N 3.020 123.271 120.400 -0.248 0.000 2.425 193 K HA 0.273 4.591 4.320 -0.002 0.000 0.259 193 K C -0.543 175.808 176.600 -0.416 0.000 0.978 193 K CA -0.442 55.452 56.287 -0.654 0.000 0.883 193 K CB 0.590 32.589 32.500 -0.836 0.000 1.110 193 K HN 0.648 nan 8.250 nan 0.000 0.436 194 N N 3.424 121.872 118.700 -0.421 0.000 2.738 194 N HA -0.200 4.539 4.740 -0.002 0.000 0.249 194 N C 0.527 175.937 175.510 -0.168 0.000 1.047 194 N CA 1.368 54.260 53.050 -0.264 0.000 0.707 194 N CB -1.406 36.940 38.487 -0.235 0.000 0.937 194 N HN 1.115 nan 8.380 nan 0.000 0.545 195 G N -2.724 105.991 108.800 -0.142 0.000 2.196 195 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.268 195 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.268 195 G C 0.234 175.107 174.900 -0.045 0.000 0.975 195 G CA 1.853 46.905 45.100 -0.080 0.000 0.648 195 G HN 1.070 nan 8.290 nan 0.000 0.538 196 K N 0.208 120.578 120.400 -0.051 0.000 2.281 196 K HA 0.860 5.178 4.320 -0.002 0.000 0.242 196 K C 0.218 176.860 176.600 0.070 0.000 0.971 196 K CA 0.155 56.442 56.287 0.000 0.000 0.834 196 K CB 0.841 33.324 32.500 -0.028 0.000 1.181 196 K HN 0.777 nan 8.250 nan 0.000 0.435 197 E N 0.528 120.812 120.200 0.139 0.000 2.502 197 E HA 0.037 4.386 4.350 -0.002 0.000 0.261 197 E C -1.066 175.779 176.600 0.408 0.000 0.974 197 E CA 0.109 56.657 56.400 0.246 0.000 0.936 197 E CB 0.055 29.890 29.700 0.225 0.000 0.926 197 E HN 0.484 nan 8.360 nan 0.000 0.459 198 F N 4.861 124.970 119.950 0.264 0.000 2.334 198 F HA 0.315 4.841 4.527 -0.002 0.000 0.367 198 F C -0.205 175.882 175.800 0.477 0.000 1.115 198 F CA -0.962 57.254 58.000 0.360 0.000 1.116 198 F CB 0.459 39.538 39.000 0.133 0.000 1.230 198 F HN 0.299 nan 8.300 nan 0.000 0.484 199 K N 4.292 124.962 120.400 0.451 0.000 2.118 199 K HA 0.191 4.510 4.320 -0.002 0.000 0.254 199 K C 0.782 177.258 176.600 -0.206 0.000 0.961 199 K CA -0.921 55.303 56.287 -0.105 0.000 0.876 199 K CB 1.508 33.735 32.500 -0.455 0.000 1.077 199 K HN 0.591 nan 8.250 nan 0.000 0.440 200 Q N 1.367 121.041 119.800 -0.210 0.000 2.297 200 Q HA -0.194 4.144 4.340 -0.002 0.000 0.208 200 Q C 1.233 177.136 176.000 -0.162 0.000 0.981 200 Q CA 1.420 57.066 55.803 -0.262 0.000 0.876 200 Q CB 0.134 28.686 28.738 -0.310 0.000 0.921 200 Q HN 0.641 nan 8.270 nan 0.000 0.446 201 E N -0.783 119.293 120.200 -0.207 0.000 2.489 201 E HA -0.103 4.245 4.350 -0.002 0.000 0.193 201 E C 0.811 177.406 176.600 -0.007 0.000 1.057 201 E CA 0.236 56.567 56.400 -0.115 0.000 0.866 201 E CB -0.120 29.507 29.700 -0.121 0.000 0.916 201 E HN 0.389 nan 8.360 nan 0.000 0.500 202 H N 2.105 121.249 119.070 0.123 0.000 2.559 202 H HA 0.117 4.672 4.556 -0.002 0.000 0.273 202 H C 0.566 176.034 175.328 0.234 0.000 1.000 202 H CA 0.923 57.100 56.048 0.215 0.000 1.195 202 H CB 0.088 30.083 29.762 0.388 0.000 1.368 202 H HN 0.310 nan 8.280 nan 0.000 0.592 203 R N -0.529 120.138 120.500 0.277 0.000 2.594 203 R HA 0.228 4.567 4.340 -0.002 0.000 0.265 203 R C -1.204 175.171 176.300 0.125 0.000 1.070 203 R CA -0.821 55.412 56.100 0.222 0.000 0.909 203 R CB 1.053 31.531 30.300 0.298 0.000 1.243 203 R HN -0.248 nan 8.270 nan 0.000 0.455 204 I N 2.636 123.263 120.570 0.094 0.000 2.826 204 I HA 0.054 4.223 4.170 -0.002 0.000 0.295 204 I C 1.576 177.717 176.117 0.040 0.000 1.213 204 I CA 2.029 63.361 61.300 0.053 0.000 1.436 204 I CB -0.011 38.016 38.000 0.046 0.000 1.348 204 I HN 1.121 nan 8.210 nan 0.000 0.570 205 G N 4.141 112.946 108.800 0.009 0.000 2.225 205 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.254 205 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.254 205 G C 0.868 175.749 174.900 -0.031 0.000 0.988 205 G CA 0.380 45.474 45.100 -0.010 0.000 0.625 205 G HN 1.582 nan 8.290 nan 0.000 0.527 206 G N -0.543 108.249 108.800 -0.013 0.000 2.574 206 G HA2 0.259 4.218 3.960 -0.002 0.000 0.282 206 G HA3 0.259 4.218 3.960 -0.002 0.000 0.282 206 G C 0.078 174.992 174.900 0.024 0.000 1.257 206 G CA 1.297 46.364 45.100 -0.056 0.000 0.956 206 G HN 2.313 nan 8.290 nan 0.000 0.560 207 Y N -2.145 118.051 120.300 -0.172 0.000 2.689 207 Y HA 0.859 5.408 4.550 -0.001 0.000 0.333 207 Y C -0.299 175.523 175.900 -0.130 0.000 1.190 207 Y CA -1.342 56.674 58.100 -0.141 0.000 1.063 207 Y CB 0.953 39.320 38.460 -0.155 0.000 1.294 207 Y HN 0.677 nan 8.280 nan 0.000 0.466 208 K N 1.051 121.460 120.400 0.016 0.000 2.328 208 K HA 0.789 5.107 4.320 -0.002 0.000 0.246 208 K C -1.775 174.856 176.600 0.052 0.000 0.955 208 K CA -1.253 55.002 56.287 -0.054 0.000 0.817 208 K CB 3.099 35.567 32.500 -0.053 0.000 1.208 208 K HN 0.520 nan 8.250 nan 0.000 0.432 209 V N 2.113 122.043 119.914 0.026 0.000 2.525 209 V HA 0.302 4.420 4.120 -0.002 0.000 0.299 209 V C -0.502 175.604 176.094 0.020 0.000 1.034 209 V CA -0.846 61.499 62.300 0.076 0.000 0.863 209 V CB 1.710 33.640 31.823 0.177 0.000 0.999 209 V HN 0.586 nan 8.190 nan 0.000 0.423 210 R N 3.696 124.205 120.500 0.014 0.000 2.522 210 R HA 0.338 4.677 4.340 -0.002 0.000 0.290 210 R C 1.000 177.210 176.300 -0.149 0.000 1.216 210 R CA -0.233 55.823 56.100 -0.074 0.000 1.250 210 R CB 0.350 30.623 30.300 -0.046 0.000 1.143 210 R HN 0.709 nan 8.270 nan 0.000 0.553 211 N N 1.752 120.339 118.700 -0.189 0.000 2.091 211 N HA -0.233 4.506 4.740 -0.002 0.000 0.193 211 N C 1.010 176.154 175.510 -0.609 0.000 1.021 211 N CA 1.534 54.374 53.050 -0.349 0.000 0.862 211 N CB 0.294 38.607 38.487 -0.290 0.000 1.018 211 N HN 0.445 nan 8.380 nan 0.000 0.429 212 Q N 0.081 119.576 119.800 -0.509 0.000 2.197 212 Q HA -0.109 4.230 4.340 -0.002 0.000 0.207 212 Q C 0.802 176.542 176.000 -0.434 0.000 0.984 212 Q CA 1.296 56.781 55.803 -0.530 0.000 0.869 212 Q CB -0.213 28.162 28.738 -0.605 0.000 0.906 212 Q HN 0.605 nan 8.270 nan 0.000 0.426 213 H N -3.236 115.761 119.070 -0.121 0.000 2.592 213 H HA 0.108 4.663 4.556 -0.002 0.000 0.279 213 H C -0.550 174.930 175.328 0.254 0.000 1.089 213 H CA -0.529 55.570 56.048 0.086 0.000 1.150 213 H CB -0.451 29.370 29.762 0.100 0.000 1.575 213 H HN 0.276 nan 8.280 nan 0.000 0.547 214 W N 2.277 123.723 121.300 0.243 0.000 6.170 214 W HA -0.232 4.427 4.660 -0.001 0.000 0.394 214 W C 0.137 176.915 176.519 0.432 0.000 1.480 214 W CA 0.772 58.303 57.345 0.310 0.000 1.027 214 W CB -2.476 27.147 29.460 0.271 0.000 2.638 214 W HN 0.210 nan 8.180 nan 0.000 1.547 215 S N -0.572 115.404 115.700 0.459 0.000 2.607 215 S HA 0.864 5.332 4.470 -0.002 0.000 0.303 215 S C -0.919 173.776 174.600 0.159 0.000 1.086 215 S CA -1.289 57.132 58.200 0.369 0.000 0.995 215 S CB 2.694 66.028 63.200 0.222 0.000 1.084 215 S HN 0.442 nan 8.310 nan 0.000 0.507 216 L N 1.624 122.731 121.223 -0.193 0.000 2.333 216 L HA 0.716 5.055 4.340 -0.002 0.000 0.280 216 L C -1.549 175.126 176.870 -0.325 0.000 1.004 216 L CA -0.768 53.749 54.840 -0.539 0.000 0.820 216 L CB 0.899 42.062 42.059 -1.493 0.000 1.247 216 L HN 0.833 nan 8.230 nan 0.000 0.416 217 I N 5.958 126.430 120.570 -0.163 0.000 2.418 217 I HA 0.459 4.628 4.170 -0.002 0.000 0.287 217 I C -0.576 175.493 176.117 -0.080 0.000 1.008 217 I CA -0.321 60.890 61.300 -0.149 0.000 1.104 217 I CB 1.744 39.693 38.000 -0.084 0.000 1.264 217 I HN 0.563 nan 8.210 nan 0.000 0.438 218 M N 5.780 125.288 119.600 -0.153 0.000 2.190 218 M HA 0.425 4.904 4.480 -0.002 0.000 0.312 218 M C -0.805 175.442 176.300 -0.089 0.000 0.990 218 M CA -0.536 54.721 55.300 -0.072 0.000 0.927 218 M CB 1.900 34.439 32.600 -0.102 0.000 1.571 218 M HN 0.464 nan 8.290 nan 0.000 0.427 219 E N 0.991 121.167 120.200 -0.040 0.000 2.242 219 E HA 0.398 4.746 4.350 -0.002 0.000 0.275 219 E C -0.194 176.393 176.600 -0.023 0.000 1.002 219 E CA -0.493 55.882 56.400 -0.042 0.000 0.841 219 E CB 1.161 30.842 29.700 -0.032 0.000 1.109 219 E HN 0.722 nan 8.360 nan 0.000 0.394 220 S N -0.210 115.475 115.700 -0.026 0.000 3.524 220 S HA -0.164 4.304 4.470 -0.002 0.000 0.377 220 S C 0.322 174.922 174.600 0.001 0.000 0.949 220 S CA 0.323 58.517 58.200 -0.010 0.000 1.264 220 S CB -2.335 60.865 63.200 -0.000 0.000 0.918 220 S HN 0.523 nan 8.310 nan 0.000 0.517 221 V N -0.960 118.946 119.914 -0.013 0.000 2.999 221 V HA 0.670 4.789 4.120 -0.002 0.000 0.307 221 V C 0.775 176.884 176.094 0.026 0.000 1.084 221 V CA -0.046 62.256 62.300 0.003 0.000 1.155 221 V CB 1.093 32.901 31.823 -0.025 0.000 0.975 221 V HN 1.074 nan 8.190 nan 0.000 0.490 222 V N -1.024 118.917 119.914 0.045 0.000 3.160 222 V HA 0.603 4.721 4.120 -0.002 0.000 0.310 222 V C -2.126 174.006 176.094 0.063 0.000 1.181 222 V CA -1.957 60.374 62.300 0.053 0.000 1.047 222 V CB 1.174 33.031 31.823 0.057 0.000 1.068 222 V HN 0.564 nan 8.190 nan 0.000 0.441 223 P HA -0.180 nan 4.420 nan 0.000 0.216 223 P C 1.825 179.167 177.300 0.069 0.000 1.154 223 P CA 2.592 65.729 63.100 0.062 0.000 0.865 223 P CB 0.005 31.737 31.700 0.053 0.000 0.789 224 S N -1.729 114.014 115.700 0.071 0.000 2.537 224 S HA -0.137 4.331 4.470 -0.002 0.000 0.240 224 S C 1.471 176.134 174.600 0.105 0.000 0.981 224 S CA 1.081 59.327 58.200 0.077 0.000 0.948 224 S CB -1.037 62.209 63.200 0.077 0.000 0.759 224 S HN 0.122 nan 8.310 nan 0.000 0.531 225 D N 1.430 121.905 120.400 0.124 0.000 2.347 225 D HA 0.061 4.700 4.640 -0.002 0.000 0.213 225 D C 0.722 177.156 176.300 0.222 0.000 0.985 225 D CA 0.344 54.455 54.000 0.184 0.000 0.879 225 D CB -0.104 40.783 40.800 0.146 0.000 0.919 225 D HN 0.594 nan 8.370 nan 0.000 0.526 226 K N 0.668 121.156 120.400 0.147 0.000 2.527 226 K HA 0.219 4.538 4.320 -0.002 0.000 0.278 226 K C 0.395 177.054 176.600 0.100 0.000 0.981 226 K CA 0.523 56.893 56.287 0.138 0.000 1.009 226 K CB 0.372 32.922 32.500 0.084 0.000 0.895 226 K HN 0.135 nan 8.250 nan 0.000 0.493 227 G N 2.208 111.062 108.800 0.089 0.000 2.369 227 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.293 227 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.293 227 G C -1.688 173.107 174.900 -0.175 0.000 1.301 227 G CA -1.024 44.017 45.100 -0.098 0.000 0.913 227 G HN 0.709 nan 8.290 nan 0.000 0.540 228 N N -0.262 118.214 118.700 -0.373 0.000 2.438 228 N HA 0.593 5.331 4.740 -0.002 0.000 0.282 228 N C -1.533 173.579 175.510 -0.664 0.000 1.037 228 N CA -0.321 52.521 53.050 -0.346 0.000 0.942 228 N CB 1.313 39.659 38.487 -0.235 0.000 1.136 228 N HN 0.395 nan 8.380 nan 0.000 0.481 229 Y N 0.681 120.848 120.300 -0.223 0.000 2.328 229 Y HA 0.343 4.892 4.550 -0.002 0.000 0.336 229 Y C 0.005 175.876 175.900 -0.048 0.000 0.960 229 Y CA -0.708 57.292 58.100 -0.167 0.000 1.134 229 Y CB 1.759 40.059 38.460 -0.267 0.000 1.166 229 Y HN 0.324 nan 8.280 nan 0.000 0.464 230 T N 2.919 117.538 114.554 0.108 0.000 2.807 230 T HA 0.427 4.776 4.350 -0.002 0.000 0.279 230 T C -0.597 174.040 174.700 -0.105 0.000 0.993 230 T CA -0.734 61.353 62.100 -0.021 0.000 0.970 230 T CB 0.344 69.160 68.868 -0.086 0.000 0.950 230 T HN 0.776 nan 8.240 nan 0.000 0.441 231 C N 1.968 121.021 119.300 -0.411 0.000 2.319 231 C HA 0.872 5.331 4.460 -0.002 0.000 0.335 231 C C -0.097 174.717 174.990 -0.293 0.000 1.274 231 C CA -0.844 57.657 59.018 -0.861 0.000 1.806 231 C CB -0.653 26.392 27.740 -1.159 0.000 2.329 231 C HN 0.639 nan 8.230 nan 0.000 0.524 232 V N 5.145 124.923 119.914 -0.227 0.000 2.376 232 V HA 0.476 4.595 4.120 -0.002 0.000 0.287 232 V C -0.011 176.077 176.094 -0.010 0.000 1.015 232 V CA -0.196 62.073 62.300 -0.052 0.000 0.834 232 V CB 1.183 32.988 31.823 -0.031 0.000 1.001 232 V HN 0.880 nan 8.190 nan 0.000 0.428 233 V N 5.441 125.366 119.914 0.017 0.000 2.547 233 V HA 0.749 4.867 4.120 -0.002 0.000 0.299 233 V C -0.116 175.942 176.094 -0.060 0.000 1.040 233 V CA -0.434 61.862 62.300 -0.007 0.000 0.913 233 V CB 1.692 33.447 31.823 -0.113 0.000 0.992 233 V HN 1.065 nan 8.190 nan 0.000 0.449 234 E N 3.220 123.413 120.200 -0.011 0.000 2.416 234 E HA 0.636 4.984 4.350 -0.002 0.000 0.280 234 E C -1.657 174.957 176.600 0.023 0.000 1.055 234 E CA -1.057 55.334 56.400 -0.015 0.000 0.825 234 E CB 2.364 32.059 29.700 -0.009 0.000 1.312 234 E HN 0.705 nan 8.360 nan 0.000 0.452 235 N N -1.147 117.567 118.700 0.024 0.000 3.277 235 N HA 0.061 4.799 4.740 -0.002 0.000 0.278 235 N C 0.035 175.541 175.510 -0.007 0.000 1.544 235 N CA -0.420 52.658 53.050 0.047 0.000 0.869 235 N CB 0.229 38.787 38.487 0.118 0.000 1.584 235 N HN 0.685 nan 8.380 nan 0.000 0.564 236 E N -1.326 118.822 120.200 -0.088 0.000 2.463 236 E HA -0.153 4.195 4.350 -0.002 0.000 0.201 236 E C -0.069 176.273 176.600 -0.430 0.000 1.045 236 E CA 1.138 57.362 56.400 -0.294 0.000 0.872 236 E CB -0.557 28.880 29.700 -0.438 0.000 0.797 236 E HN 0.633 nan 8.360 nan 0.000 0.538 237 Y N 0.547 120.837 120.300 -0.017 0.000 2.467 237 Y HA 0.434 4.983 4.550 -0.002 0.000 0.250 237 Y C 0.937 176.814 175.900 -0.038 0.000 1.155 237 Y CA 0.036 58.121 58.100 -0.025 0.000 1.249 237 Y CB 1.534 39.980 38.460 -0.024 0.000 1.146 237 Y HN 0.189 nan 8.280 nan 0.000 0.524 238 G N -0.893 107.939 108.800 0.054 0.000 2.321 238 G HA2 0.356 4.315 3.960 -0.002 0.000 0.298 238 G HA3 0.356 4.315 3.960 -0.002 0.000 0.298 238 G C -1.708 173.174 174.900 -0.030 0.000 1.385 238 G CA -0.744 44.359 45.100 0.005 0.000 0.856 238 G HN -0.123 nan 8.290 nan 0.000 0.584 239 S N -0.604 115.065 115.700 -0.052 0.000 2.668 239 S HA 0.731 5.199 4.470 -0.002 0.000 0.277 239 S C -0.578 173.972 174.600 -0.084 0.000 1.170 239 S CA -0.484 57.677 58.200 -0.064 0.000 0.994 239 S CB 0.432 63.612 63.200 -0.034 0.000 1.051 239 S HN 1.413 nan 8.310 nan 0.000 0.484 240 I N 2.821 123.311 120.570 -0.134 0.000 2.828 240 I HA 0.725 4.894 4.170 -0.002 0.000 0.302 240 I C -0.888 175.255 176.117 0.043 0.000 1.101 240 I CA -0.908 60.326 61.300 -0.110 0.000 1.031 240 I CB 2.410 40.208 38.000 -0.336 0.000 1.231 240 I HN 0.674 nan 8.210 nan 0.000 0.427 241 N N 1.923 120.735 118.700 0.187 0.000 2.455 241 N HA 0.504 5.243 4.740 -0.002 0.000 0.278 241 N C -1.707 173.983 175.510 0.300 0.000 1.291 241 N CA -0.619 52.569 53.050 0.231 0.000 0.780 241 N CB 2.446 40.967 38.487 0.057 0.000 1.520 241 N HN 0.895 nan 8.380 nan 0.000 0.486 242 H N -1.027 118.019 119.070 -0.040 0.000 2.974 242 H HA 0.509 5.063 4.556 -0.002 0.000 0.366 242 H C -1.575 173.544 175.328 -0.348 0.000 1.155 242 H CA -0.041 55.845 56.048 -0.270 0.000 1.186 242 H CB 2.037 31.438 29.762 -0.601 0.000 1.799 242 H HN 0.567 nan 8.280 nan 0.000 0.541 243 T N 4.603 118.608 114.554 -0.915 0.000 2.807 243 T HA 0.376 4.725 4.350 -0.002 0.000 0.279 243 T C -1.109 173.100 174.700 -0.818 0.000 0.993 243 T CA -0.427 61.279 62.100 -0.657 0.000 0.970 243 T CB 0.374 69.034 68.868 -0.346 0.000 0.950 243 T HN 0.388 nan 8.240 nan 0.000 0.441 244 Y N 0.164 120.192 120.300 -0.453 0.000 2.487 244 Y HA 0.584 5.133 4.550 -0.002 0.000 0.337 244 Y C 1.041 176.782 175.900 -0.266 0.000 1.076 244 Y CA -0.934 56.909 58.100 -0.429 0.000 1.115 244 Y CB 1.136 39.071 38.460 -0.875 0.000 1.235 244 Y HN 0.879 nan 8.280 nan 0.000 0.468 245 H N 2.278 121.402 119.070 0.091 0.000 2.466 245 H HA 0.706 5.261 4.556 -0.002 0.000 0.338 245 H C -1.677 173.792 175.328 0.234 0.000 1.091 245 H CA -0.985 55.131 56.048 0.113 0.000 1.207 245 H CB 1.665 31.476 29.762 0.080 0.000 1.466 245 H HN 0.603 nan 8.280 nan 0.000 0.493 246 L N 2.992 124.395 121.223 0.300 0.000 2.317 246 L HA 0.628 4.966 4.340 -0.002 0.000 0.281 246 L C -0.953 176.046 176.870 0.215 0.000 1.024 246 L CA -0.617 54.423 54.840 0.333 0.000 0.810 246 L CB 2.172 44.462 42.059 0.386 0.000 1.240 246 L HN 0.808 nan 8.230 nan 0.000 0.427 247 D N 3.133 123.635 120.400 0.169 0.000 2.863 247 D HA 0.461 5.100 4.640 -0.002 0.000 0.245 247 D C -1.549 174.806 176.300 0.091 0.000 1.211 247 D CA -0.073 53.996 54.000 0.115 0.000 0.888 247 D CB 2.428 43.286 40.800 0.095 0.000 1.483 247 D HN 0.331 nan 8.370 nan 0.000 0.533 248 V N 2.994 122.954 119.914 0.077 0.000 2.459 248 V HA 0.533 4.652 4.120 -0.002 0.000 0.295 248 V C 0.013 176.142 176.094 0.058 0.000 1.029 248 V CA -0.751 61.586 62.300 0.061 0.000 0.874 248 V CB 1.890 33.747 31.823 0.057 0.000 0.985 248 V HN 0.374 nan 8.190 nan 0.000 0.438 249 V N 4.059 124.005 119.914 0.054 0.000 2.448 249 V HA 0.411 4.530 4.120 -0.002 0.000 0.295 249 V C -0.152 175.982 176.094 0.067 0.000 1.025 249 V CA -0.741 61.595 62.300 0.059 0.000 0.859 249 V CB 1.834 33.688 31.823 0.053 0.000 0.988 249 V HN 0.926 nan 8.190 nan 0.000 0.431 250 E N 4.304 124.554 120.200 0.084 0.000 2.200 250 E HA 0.459 4.808 4.350 -0.002 0.000 0.283 250 E C -0.484 176.201 176.600 0.142 0.000 1.015 250 E CA -0.740 55.724 56.400 0.106 0.000 0.819 250 E CB 1.095 30.864 29.700 0.116 0.000 1.081 250 E HN 0.389 nan 8.360 nan 0.000 0.397 251 R N 1.726 122.310 120.500 0.139 0.000 2.532 251 R HA 0.333 4.672 4.340 -0.002 0.000 0.272 251 R C -0.879 175.589 176.300 0.280 0.000 1.032 251 R CA -0.737 55.463 56.100 0.166 0.000 1.089 251 R CB 0.506 30.858 30.300 0.086 0.000 1.098 251 R HN 0.639 nan 8.270 nan 0.000 0.526 252 W N 4.728 126.090 121.300 0.104 0.000 2.387 252 W HA 0.371 5.030 4.660 -0.002 0.000 0.285 252 W C -2.176 174.433 176.519 0.151 0.000 1.011 252 W CA -2.211 55.254 57.345 0.200 0.000 1.576 252 W CB 1.220 30.848 29.460 0.280 0.000 1.540 252 W HN 0.365 nan 8.180 nan 0.000 0.383 253 P HA 0.109 nan 4.420 nan 0.000 0.237 253 P C -0.855 175.900 177.300 -0.909 0.000 1.788 253 P CA 0.608 63.427 63.100 -0.469 0.000 1.061 253 P CB 0.001 31.501 31.700 -0.333 0.000 1.967 254 H N 0.181 118.717 119.070 -0.890 0.000 2.865 254 H HA 0.420 4.975 4.556 -0.002 0.000 0.372 254 H C 0.791 175.813 175.328 -0.510 0.000 1.173 254 H CA -0.899 54.627 56.048 -0.870 0.000 1.147 254 H CB 1.705 30.555 29.762 -1.520 0.000 1.805 254 H HN 0.171 nan 8.280 nan 0.000 0.553 255 R N 1.118 121.531 120.500 -0.144 0.000 2.774 255 R HA 0.283 4.622 4.340 -0.002 0.000 0.269 255 R C -2.574 173.766 176.300 0.067 0.000 1.068 255 R CA -1.581 54.496 56.100 -0.038 0.000 1.180 255 R CB -0.406 29.884 30.300 -0.017 0.000 1.077 255 R HN 0.252 nan 8.270 nan 0.000 0.513 256 P HA -0.044 nan 4.420 nan 0.000 0.266 256 P C -0.673 176.735 177.300 0.179 0.000 1.193 256 P CA 0.298 63.502 63.100 0.173 0.000 0.770 256 P CB 0.423 32.162 31.700 0.065 0.000 0.836 257 I N 3.197 123.921 120.570 0.257 0.000 2.436 257 I HA 0.325 4.493 4.170 -0.002 0.000 0.289 257 I C -1.030 175.106 176.117 0.032 0.000 1.010 257 I CA -0.933 60.466 61.300 0.165 0.000 1.098 257 I CB 0.704 38.876 38.000 0.287 0.000 1.266 257 I HN 0.104 nan 8.210 nan 0.000 0.434 258 L N 5.992 127.147 121.223 -0.114 0.000 2.352 258 L HA 0.461 4.800 4.340 -0.002 0.000 0.269 258 L C -0.035 176.856 176.870 0.034 0.000 1.034 258 L CA -0.822 53.916 54.840 -0.170 0.000 0.806 258 L CB 1.392 43.086 42.059 -0.608 0.000 1.244 258 L HN 0.624 nan 8.230 nan 0.000 0.447 259 Q N 1.521 121.371 119.800 0.083 0.000 2.313 259 Q HA 0.369 4.708 4.340 -0.002 0.000 0.266 259 Q C -0.235 175.889 176.000 0.207 0.000 0.989 259 Q CA -0.491 55.383 55.803 0.119 0.000 0.890 259 Q CB 1.393 30.177 28.738 0.077 0.000 1.200 259 Q HN 0.721 nan 8.270 nan 0.000 0.396 260 A N 3.246 126.145 122.820 0.132 0.000 2.540 260 A HA 0.421 4.740 4.320 -0.002 0.000 0.239 260 A C 1.181 178.778 177.584 0.021 0.000 1.061 260 A CA 0.646 52.706 52.037 0.037 0.000 0.758 260 A CB -0.446 18.552 19.000 -0.003 0.000 0.991 260 A HN 1.366 nan 8.150 nan 0.000 0.502 261 G N 0.788 109.569 108.800 -0.031 0.000 2.234 261 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.235 261 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.235 261 G C 0.015 174.959 174.900 0.073 0.000 0.997 261 G CA 0.284 45.392 45.100 0.012 0.000 0.623 261 G HN 0.914 nan 8.290 nan 0.000 0.514 262 L N 2.187 123.489 121.223 0.132 0.000 2.346 262 L HA 0.517 4.856 4.340 -0.002 0.000 0.276 262 L C -2.044 174.974 176.870 0.246 0.000 1.006 262 L CA -2.291 52.661 54.840 0.187 0.000 0.817 262 L CB 2.178 44.343 42.059 0.177 0.000 1.272 262 L HN -0.059 nan 8.230 nan 0.000 0.421 263 P HA 0.201 nan 4.420 nan 0.000 0.274 263 P C -0.894 176.531 177.300 0.209 0.000 1.231 263 P CA -0.359 62.912 63.100 0.285 0.000 0.790 263 P CB 1.407 33.339 31.700 0.387 0.000 0.951 264 A N 2.679 125.654 122.820 0.260 0.000 2.293 264 A HA 0.316 4.635 4.320 -0.002 0.000 0.302 264 A C 0.461 178.223 177.584 0.298 0.000 1.119 264 A CA -0.632 51.530 52.037 0.208 0.000 0.823 264 A CB -0.157 18.934 19.000 0.151 0.000 1.097 264 A HN 0.524 nan 8.150 nan 0.000 0.491 265 N N 0.053 118.886 118.700 0.222 0.000 2.416 265 N HA 0.395 5.134 4.740 -0.002 0.000 0.246 265 N C -0.155 175.508 175.510 0.256 0.000 1.260 265 N CA 0.949 54.163 53.050 0.272 0.000 0.897 265 N CB 0.982 39.586 38.487 0.195 0.000 1.110 265 N HN 0.843 nan 8.380 nan 0.000 0.439 266 A N 0.215 123.198 122.820 0.270 0.000 2.475 266 A HA 0.615 4.934 4.320 -0.002 0.000 0.301 266 A C -0.562 177.058 177.584 0.060 0.000 1.059 266 A CA -0.625 51.455 52.037 0.072 0.000 0.710 266 A CB 1.540 20.431 19.000 -0.182 0.000 1.288 266 A HN 0.507 nan 8.150 nan 0.000 0.408 267 S N 0.286 115.986 115.700 -0.000 0.000 2.548 267 S HA 0.890 5.359 4.470 -0.002 0.000 0.286 267 S C -0.707 173.873 174.600 -0.034 0.000 1.098 267 S CA 0.198 58.400 58.200 0.004 0.000 0.930 267 S CB 1.952 65.162 63.200 0.017 0.000 1.070 267 S HN 1.845 nan 8.310 nan 0.000 0.480 268 T N 1.177 115.712 114.554 -0.031 0.000 2.907 268 T HA 0.527 4.876 4.350 -0.002 0.000 0.344 268 T C -0.925 173.766 174.700 -0.014 0.000 1.675 268 T CA 0.070 62.151 62.100 -0.032 0.000 1.076 268 T CB 0.465 69.298 68.868 -0.057 0.000 1.483 268 T HN 1.455 nan 8.240 nan 0.000 0.487 269 V N 3.856 123.775 119.914 0.009 0.000 2.686 269 V HA 0.733 4.852 4.120 -0.002 0.000 0.295 269 V C 1.076 177.206 176.094 0.059 0.000 1.057 269 V CA -0.433 61.895 62.300 0.046 0.000 1.012 269 V CB 0.760 32.612 31.823 0.049 0.000 1.006 269 V HN 0.925 nan 8.190 nan 0.000 0.477 270 V N 4.288 124.277 119.914 0.124 0.000 2.975 270 V HA 0.353 4.471 4.120 -0.002 0.000 0.300 270 V C 1.874 178.014 176.094 0.077 0.000 1.186 270 V CA 1.815 64.198 62.300 0.139 0.000 1.311 270 V CB 0.133 32.088 31.823 0.220 0.000 0.917 270 V HN 2.329 nan 8.190 nan 0.000 0.512 271 G N 2.413 111.249 108.800 0.060 0.000 2.234 271 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.260 271 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.260 271 G C 0.590 175.499 174.900 0.015 0.000 0.987 271 G CA 0.241 45.362 45.100 0.035 0.000 0.625 271 G HN 1.525 nan 8.290 nan 0.000 0.532 272 G N -0.454 108.351 108.800 0.009 0.000 2.572 272 G HA2 0.499 4.458 3.960 -0.002 0.000 0.261 272 G HA3 0.499 4.458 3.960 -0.002 0.000 0.261 272 G C -0.654 174.227 174.900 -0.032 0.000 1.197 272 G CA 0.276 45.368 45.100 -0.013 0.000 0.870 272 G HN 0.210 nan 8.290 nan 0.000 0.548 273 D N -1.668 118.705 120.400 -0.045 0.000 2.268 273 D HA 0.650 5.289 4.640 -0.002 0.000 0.249 273 D C -0.413 175.819 176.300 -0.114 0.000 1.008 273 D CA -0.030 53.934 54.000 -0.061 0.000 0.939 273 D CB 2.091 42.869 40.800 -0.037 0.000 1.170 273 D HN 0.220 nan 8.370 nan 0.000 0.468 274 V N 0.463 120.275 119.914 -0.170 0.000 3.225 274 V HA 0.495 4.614 4.120 -0.002 0.000 0.293 274 V C -1.798 174.033 176.094 -0.437 0.000 1.405 274 V CA -0.582 61.528 62.300 -0.316 0.000 1.038 274 V CB 2.189 33.764 31.823 -0.415 0.000 1.123 274 V HN 0.775 nan 8.190 nan 0.000 0.447 275 E N 3.283 123.120 120.200 -0.605 0.000 2.408 275 E HA 0.726 5.075 4.350 -0.002 0.000 0.275 275 E C -2.106 173.975 176.600 -0.865 0.000 0.935 275 E CA -0.738 55.236 56.400 -0.710 0.000 0.775 275 E CB 2.483 31.836 29.700 -0.578 0.000 1.277 275 E HN 0.309 nan 8.360 nan 0.000 0.455 276 F N 0.733 120.395 119.950 -0.479 0.000 2.536 276 F HA 0.417 4.943 4.527 -0.002 0.000 0.322 276 F C -0.649 175.026 175.800 -0.208 0.000 1.144 276 F CA -0.940 56.863 58.000 -0.328 0.000 0.924 276 F CB 2.173 40.905 39.000 -0.447 0.000 1.181 276 F HN 0.305 nan 8.300 nan 0.000 0.438 277 V N 2.272 122.322 119.914 0.227 0.000 2.612 277 V HA 0.550 4.669 4.120 -0.002 0.000 0.301 277 V C -0.604 175.726 176.094 0.393 0.000 1.046 277 V CA -0.760 61.685 62.300 0.241 0.000 0.946 277 V CB 1.925 33.817 31.823 0.115 0.000 1.003 277 V HN 0.913 nan 8.190 nan 0.000 0.459 278 c N 5.317 124.129 118.600 0.353 0.000 2.505 278 c HA 0.541 5.109 4.570 -0.002 0.000 0.342 278 c C -0.723 173.429 174.090 0.103 0.000 1.121 278 c CA -0.982 55.467 56.329 0.201 0.000 1.306 278 c CB 0.813 43.340 42.510 0.029 0.000 1.897 278 c HN 0.843 nan 8.230 nan 0.000 0.446 279 K N 4.998 125.442 120.400 0.073 0.000 2.263 279 K HA 0.619 4.937 4.320 -0.002 0.000 0.272 279 K C -0.603 176.011 176.600 0.022 0.000 1.033 279 K CA -0.254 56.064 56.287 0.052 0.000 0.884 279 K CB 1.702 34.236 32.500 0.057 0.000 1.107 279 K HN 0.560 nan 8.250 nan 0.000 0.460 280 V N 3.600 123.525 119.914 0.018 0.000 2.715 280 V HA 0.399 4.518 4.120 -0.002 0.000 0.310 280 V C -1.125 175.008 176.094 0.064 0.000 1.054 280 V CA -1.000 61.307 62.300 0.012 0.000 0.928 280 V CB 1.735 33.537 31.823 -0.035 0.000 1.007 280 V HN 0.667 nan 8.190 nan 0.000 0.437 281 Y N 2.668 122.934 120.300 -0.056 0.000 2.406 281 Y HA 0.743 5.292 4.550 -0.002 0.000 0.340 281 Y C -0.282 175.619 175.900 0.002 0.000 0.975 281 Y CA -0.143 57.896 58.100 -0.102 0.000 1.056 281 Y CB 2.057 40.367 38.460 -0.250 0.000 1.210 281 Y HN 0.693 nan 8.280 nan 0.000 0.448 282 S N 4.064 119.349 115.700 -0.692 0.000 2.558 282 S HA 0.212 4.681 4.470 -0.002 0.000 0.277 282 S C -0.775 173.685 174.600 -0.233 0.000 1.143 282 S CA -0.563 57.570 58.200 -0.112 0.000 0.865 282 S CB 1.379 64.609 63.200 0.049 0.000 1.102 282 S HN 0.876 nan 8.310 nan 0.000 0.454 283 D N 2.526 123.024 120.400 0.164 0.000 2.255 283 D HA 0.307 4.946 4.640 -0.002 0.000 0.224 283 D C 1.042 177.365 176.300 0.039 0.000 0.997 283 D CA 1.265 55.323 54.000 0.096 0.000 0.906 283 D CB -0.422 40.534 40.800 0.260 0.000 1.047 283 D HN 0.872 nan 8.370 nan 0.000 0.458 284 A N 0.704 123.555 122.820 0.053 0.000 2.520 284 A HA 0.072 4.391 4.320 -0.002 0.000 0.235 284 A C 0.255 177.845 177.584 0.011 0.000 1.065 284 A CA 0.030 52.078 52.037 0.018 0.000 0.764 284 A CB -0.050 18.951 19.000 0.003 0.000 1.002 284 A HN 0.310 nan 8.150 nan 0.000 0.502 285 Q N 1.677 121.482 119.800 0.007 0.000 2.247 285 Q HA 0.236 4.574 4.340 -0.002 0.000 0.288 285 Q C -2.039 173.975 176.000 0.023 0.000 1.079 285 Q CA -0.484 55.324 55.803 0.009 0.000 0.932 285 Q CB 0.383 29.131 28.738 0.016 0.000 1.133 285 Q HN 0.573 nan 8.270 nan 0.000 0.377 286 P HA 0.153 nan 4.420 nan 0.000 0.287 286 P C -1.359 175.973 177.300 0.053 0.000 1.270 286 P CA -0.383 62.734 63.100 0.029 0.000 0.844 286 P CB 1.092 32.791 31.700 -0.003 0.000 1.068 287 H N 2.666 121.725 119.070 -0.018 0.000 2.587 287 H HA 0.460 5.015 4.556 -0.002 0.000 0.325 287 H C -0.971 174.335 175.328 -0.036 0.000 1.012 287 H CA -0.652 55.385 56.048 -0.019 0.000 1.213 287 H CB 0.588 30.341 29.762 -0.014 0.000 1.431 287 H HN 0.281 nan 8.280 nan 0.000 0.492 288 I N 5.160 125.427 120.570 -0.506 0.000 2.441 288 I HA 0.224 4.392 4.170 -0.002 0.000 0.295 288 I C -0.451 175.411 176.117 -0.425 0.000 0.994 288 I CA -0.483 60.590 61.300 -0.378 0.000 1.144 288 I CB 1.876 39.721 38.000 -0.259 0.000 1.314 288 I HN 0.586 nan 8.210 nan 0.000 0.445 289 Q N 4.044 123.661 119.800 -0.304 0.000 2.418 289 Q HA 0.486 4.825 4.340 -0.002 0.000 0.282 289 Q C -2.140 173.745 176.000 -0.192 0.000 1.044 289 Q CA -1.014 54.702 55.803 -0.144 0.000 0.813 289 Q CB 1.837 30.564 28.738 -0.018 0.000 1.428 289 Q HN 0.504 nan 8.270 nan 0.000 0.402 290 W N 1.920 123.220 121.300 -0.000 0.000 2.520 290 W HA 0.675 5.334 4.660 -0.002 0.000 0.323 290 W C -0.613 175.890 176.519 -0.026 0.000 1.062 290 W CA -0.445 56.910 57.345 0.017 0.000 1.215 290 W CB 1.410 30.913 29.460 0.071 0.000 1.340 290 W HN 0.472 nan 8.180 nan 0.000 0.516 291 I N 3.219 123.896 120.570 0.179 0.000 2.582 291 I HA 0.557 4.726 4.170 -0.002 0.000 0.292 291 I C -0.006 176.047 176.117 -0.108 0.000 1.066 291 I CA -1.143 60.145 61.300 -0.020 0.000 1.053 291 I CB 1.388 39.299 38.000 -0.149 0.000 1.241 291 I HN 0.319 nan 8.210 nan 0.000 0.421 292 K N 3.057 123.318 120.400 -0.231 0.000 2.182 292 K HA 0.582 4.900 4.320 -0.002 0.000 0.262 292 K C -0.953 175.471 176.600 -0.293 0.000 0.957 292 K CA -0.713 55.346 56.287 -0.379 0.000 0.842 292 K CB 0.680 32.872 32.500 -0.513 0.000 1.099 292 K HN 0.638 nan 8.250 nan 0.000 0.438 293 H N -0.031 118.868 119.070 -0.284 0.000 2.690 293 H HA 0.515 5.070 4.556 -0.002 0.000 0.314 293 H C 0.107 175.331 175.328 -0.173 0.000 1.069 293 H CA -0.131 55.804 56.048 -0.189 0.000 1.436 293 H CB 1.184 30.849 29.762 -0.161 0.000 1.462 293 H HN 0.390 nan 8.280 nan 0.000 0.511 308 Y N 2.905 123.189 120.300 -0.027 0.000 2.637 308 Y HA 0.521 5.069 4.550 -0.002 0.000 0.350 308 Y C 0.244 176.079 175.900 -0.107 0.000 1.069 308 Y CA -0.588 57.481 58.100 -0.052 0.000 1.397 308 Y CB 0.058 38.502 38.460 -0.027 0.000 1.163 308 Y HN 0.376 nan 8.280 nan 0.000 0.527 309 L N 2.951 124.088 121.223 -0.143 0.000 2.342 309 L HA 0.744 5.082 4.340 -0.002 0.000 0.271 309 L C -0.148 176.631 176.870 -0.151 0.000 1.008 309 L CA -1.378 53.332 54.840 -0.216 0.000 0.818 309 L CB 2.359 44.257 42.059 -0.269 0.000 1.296 309 L HN 0.647 nan 8.230 nan 0.000 0.427 310 K N 1.442 121.747 120.400 -0.158 0.000 2.507 310 K HA 0.560 4.879 4.320 -0.002 0.000 0.252 310 K C -1.492 175.061 176.600 -0.078 0.000 0.943 310 K CA -0.650 55.576 56.287 -0.101 0.000 0.808 310 K CB 2.054 34.499 32.500 -0.092 0.000 1.142 310 K HN 0.491 nan 8.250 nan 0.000 0.426 311 V N 6.607 126.498 119.914 -0.039 0.000 2.415 311 V HA 0.032 4.151 4.120 -0.002 0.000 0.267 311 V C 0.896 177.010 176.094 0.034 0.000 1.042 311 V CA -0.127 62.176 62.300 0.005 0.000 1.000 311 V CB 0.587 32.422 31.823 0.020 0.000 1.015 311 V HN 0.772 nan 8.190 nan 0.000 0.478 312 L N 3.807 125.073 121.223 0.071 0.000 2.416 312 L HA 0.327 4.665 4.340 -0.002 0.000 0.216 312 L C 0.914 177.855 176.870 0.119 0.000 1.098 312 L CA 1.103 55.994 54.840 0.084 0.000 0.840 312 L CB -0.304 41.813 42.059 0.097 0.000 0.981 312 L HN 0.583 nan 8.230 nan 0.000 0.462 313 K N -0.444 120.058 120.400 0.171 0.000 2.569 313 K HA 0.702 5.021 4.320 -0.002 0.000 0.259 313 K C -1.917 174.786 176.600 0.172 0.000 0.932 313 K CA -0.342 56.055 56.287 0.185 0.000 0.833 313 K CB 1.972 34.627 32.500 0.259 0.000 1.340 313 K HN -0.136 nan 8.250 nan 0.000 0.429 314 A N 2.114 125.005 122.820 0.119 0.000 2.408 314 A HA 0.761 5.079 4.320 -0.002 0.000 0.295 314 A C -0.875 176.734 177.584 0.043 0.000 1.040 314 A CA -0.450 51.630 52.037 0.071 0.000 0.707 314 A CB 1.452 20.539 19.000 0.145 0.000 1.235 314 A HN 0.790 nan 8.150 nan 0.000 0.418 315 A N 1.100 123.851 122.820 -0.114 0.000 2.507 315 A HA 0.661 4.980 4.320 -0.002 0.000 0.235 315 A C 0.906 178.541 177.584 0.086 0.000 1.070 315 A CA 0.961 52.957 52.037 -0.068 0.000 0.768 315 A CB 0.078 18.951 19.000 -0.211 0.000 1.011 315 A HN 2.695 nan 8.150 nan 0.000 0.502 316 G N -1.199 107.651 108.800 0.082 0.000 2.315 316 G HA2 0.389 4.348 3.960 -0.002 0.000 0.294 316 G HA3 0.389 4.348 3.960 -0.002 0.000 0.294 316 G C 0.227 175.165 174.900 0.063 0.000 1.300 316 G CA -0.044 45.116 45.100 0.099 0.000 0.843 316 G HN 1.010 nan 8.290 nan 0.000 0.527 317 V N 0.231 120.177 119.914 0.053 0.000 2.469 317 V HA -0.165 3.954 4.120 -0.002 0.000 0.251 317 V C 2.276 178.392 176.094 0.037 0.000 1.064 317 V CA 2.501 64.824 62.300 0.039 0.000 1.066 317 V CB -0.679 31.163 31.823 0.031 0.000 0.667 317 V HN 0.652 nan 8.190 nan 0.000 0.461 318 N N -1.205 117.520 118.700 0.041 0.000 2.392 318 N HA 0.007 4.746 4.740 -0.002 0.000 0.177 318 N C 0.136 175.671 175.510 0.043 0.000 1.066 318 N CA 0.492 53.564 53.050 0.037 0.000 0.895 318 N CB 0.460 38.968 38.487 0.035 0.000 0.988 318 N HN 0.357 nan 8.380 nan 0.000 0.457 319 T N 0.714 115.299 114.554 0.051 0.000 3.410 319 T HA 0.163 4.512 4.350 -0.002 0.000 0.328 319 T C -0.259 174.473 174.700 0.053 0.000 1.567 319 T CA -0.456 61.678 62.100 0.057 0.000 1.626 319 T CB 0.899 69.808 68.868 0.069 0.000 0.939 319 T HN -0.094 nan 8.240 nan 0.000 0.656 320 T N 2.605 117.187 114.554 0.047 0.000 2.934 320 T HA -0.056 4.293 4.350 -0.002 0.000 0.321 320 T C 1.279 176.006 174.700 0.045 0.000 1.080 320 T CA 0.033 62.158 62.100 0.042 0.000 1.132 320 T CB 0.426 69.317 68.868 0.038 0.000 1.039 320 T HN 0.393 nan 8.240 nan 0.000 0.543 321 D N 2.368 122.788 120.400 0.034 0.000 2.221 321 D HA -0.109 4.530 4.640 -0.002 0.000 0.204 321 D C 2.402 178.732 176.300 0.050 0.000 0.982 321 D CA 1.557 55.575 54.000 0.031 0.000 0.857 321 D CB -0.279 40.531 40.800 0.017 0.000 0.934 321 D HN 0.712 nan 8.370 nan 0.000 0.475 322 K N 1.489 121.918 120.400 0.048 0.000 2.127 322 K HA -0.195 4.124 4.320 -0.002 0.000 0.208 322 K C 1.726 178.371 176.600 0.074 0.000 1.047 322 K CA 1.945 58.264 56.287 0.053 0.000 0.927 322 K CB -0.535 31.991 32.500 0.044 0.000 0.716 322 K HN 0.401 nan 8.250 nan 0.000 0.450 323 E N -1.089 119.164 120.200 0.089 0.000 2.759 323 E HA 0.094 4.443 4.350 -0.002 0.000 0.220 323 E C 1.126 177.825 176.600 0.165 0.000 0.974 323 E CA -0.002 56.474 56.400 0.127 0.000 1.148 323 E CB -0.126 29.643 29.700 0.117 0.000 1.059 323 E HN 0.321 nan 8.360 nan 0.000 0.493 324 I N 1.548 122.209 120.570 0.151 0.000 2.761 324 I HA -0.004 4.165 4.170 -0.002 0.000 0.261 324 I C 1.708 178.020 176.117 0.326 0.000 1.198 324 I CA 1.077 62.501 61.300 0.206 0.000 1.482 324 I CB 0.108 38.174 38.000 0.110 0.000 1.100 324 I HN 0.032 nan 8.210 nan 0.000 0.445 325 E N -0.512 119.831 120.200 0.239 0.000 2.347 325 E HA -0.025 4.324 4.350 -0.002 0.000 0.196 325 E C 0.365 177.188 176.600 0.373 0.000 1.008 325 E CA 0.260 56.825 56.400 0.274 0.000 0.852 325 E CB 0.348 30.139 29.700 0.151 0.000 0.783 325 E HN 0.242 nan 8.360 nan 0.000 0.505 326 V N 1.473 121.526 119.914 0.233 0.000 2.495 326 V HA 0.368 4.487 4.120 -0.002 0.000 0.298 326 V C -1.447 174.471 176.094 -0.293 0.000 1.031 326 V CA -0.892 61.383 62.300 -0.042 0.000 0.871 326 V CB 1.690 33.428 31.823 -0.141 0.000 0.988 326 V HN 0.002 nan 8.190 nan 0.000 0.432 327 L N 8.061 128.868 121.223 -0.692 0.000 2.325 327 L HA 0.690 5.029 4.340 -0.002 0.000 0.281 327 L C -1.414 175.045 176.870 -0.686 0.000 1.004 327 L CA -0.054 54.327 54.840 -0.766 0.000 0.823 327 L CB 1.443 42.657 42.059 -1.407 0.000 1.236 327 L HN 0.651 nan 8.230 nan 0.000 0.415 328 Y N 5.276 125.431 120.300 -0.241 0.000 2.457 328 Y HA 0.732 5.281 4.550 -0.002 0.000 0.333 328 Y C -0.456 175.345 175.900 -0.165 0.000 1.119 328 Y CA -1.079 56.898 58.100 -0.205 0.000 1.143 328 Y CB 1.453 39.831 38.460 -0.137 0.000 1.230 328 Y HN 0.357 nan 8.280 nan 0.000 0.469 329 I N 1.484 122.042 120.570 -0.020 0.000 2.540 329 I HA 0.526 4.695 4.170 -0.002 0.000 0.280 329 I C 0.106 176.208 176.117 -0.026 0.000 1.083 329 I CA -0.788 60.497 61.300 -0.024 0.000 1.080 329 I CB 1.129 39.092 38.000 -0.062 0.000 1.205 329 I HN 0.707 nan 8.210 nan 0.000 0.459 330 R N 3.314 123.814 120.500 -0.000 0.000 2.459 330 R HA 0.704 5.043 4.340 -0.002 0.000 0.281 330 R C 0.836 177.134 176.300 -0.003 0.000 1.050 330 R CA 0.070 56.165 56.100 -0.008 0.000 1.055 330 R CB -0.651 29.642 30.300 -0.012 0.000 1.045 330 R HN 1.442 nan 8.270 nan 0.000 0.495 331 N N 0.033 118.731 118.700 -0.004 0.000 2.669 331 N HA 0.006 4.744 4.740 -0.002 0.000 0.266 331 N C 0.561 176.082 175.510 0.018 0.000 1.024 331 N CA 1.215 54.270 53.050 0.007 0.000 0.766 331 N CB -2.303 36.191 38.487 0.010 0.000 0.898 331 N HN 2.198 nan 8.380 nan 0.000 0.548 332 V N -1.592 118.328 119.914 0.010 0.000 2.999 332 V HA 0.776 4.895 4.120 -0.002 0.000 0.307 332 V C 0.982 177.111 176.094 0.058 0.000 1.084 332 V CA 0.576 62.889 62.300 0.023 0.000 1.155 332 V CB 1.180 32.997 31.823 -0.011 0.000 0.975 332 V HN 1.550 nan 8.190 nan 0.000 0.490 333 T N 0.585 115.190 114.554 0.084 0.000 2.888 333 T HA 0.566 4.915 4.350 -0.002 0.000 0.288 333 T C 0.296 175.110 174.700 0.189 0.000 1.063 333 T CA -0.427 61.759 62.100 0.144 0.000 1.010 333 T CB 1.286 70.227 68.868 0.121 0.000 1.214 333 T HN 0.400 nan 8.240 nan 0.000 0.533 334 F N 1.225 121.200 119.950 0.041 0.000 2.408 334 F HA 0.089 4.615 4.527 -0.002 0.000 0.300 334 F C 2.883 178.715 175.800 0.054 0.000 1.090 334 F CA 1.843 59.874 58.000 0.051 0.000 1.427 334 F CB -0.798 38.230 39.000 0.046 0.000 1.070 334 F HN 0.931 nan 8.300 nan 0.000 0.549 335 E N -0.158 120.161 120.200 0.200 0.000 2.072 335 E HA -0.177 4.171 4.350 -0.002 0.000 0.190 335 E C 1.767 178.415 176.600 0.079 0.000 0.982 335 E CA 1.568 58.039 56.400 0.120 0.000 0.803 335 E CB -0.858 28.898 29.700 0.092 0.000 0.755 335 E HN 0.342 nan 8.360 nan 0.000 0.453 336 D N 0.466 120.921 120.400 0.091 0.000 2.263 336 D HA 0.077 4.716 4.640 -0.002 0.000 0.208 336 D C 1.260 177.648 176.300 0.148 0.000 0.971 336 D CA 0.915 54.989 54.000 0.125 0.000 0.867 336 D CB -0.636 40.242 40.800 0.131 0.000 0.929 336 D HN 0.586 nan 8.370 nan 0.000 0.492 337 A N 0.065 122.915 122.820 0.051 0.000 2.521 337 A HA 0.452 4.771 4.320 -0.002 0.000 0.237 337 A C 1.124 178.669 177.584 -0.064 0.000 1.087 337 A CA 0.894 52.935 52.037 0.006 0.000 0.777 337 A CB 0.015 18.976 19.000 -0.065 0.000 1.035 337 A HN 0.401 nan 8.150 nan 0.000 0.510 338 G N -0.629 107.977 108.800 -0.323 0.000 2.331 338 G HA2 0.195 4.154 3.960 -0.002 0.000 0.402 338 G HA3 0.195 4.154 3.960 -0.002 0.000 0.402 338 G C -0.720 173.491 174.900 -1.148 0.000 1.275 338 G CA -0.126 44.500 45.100 -0.790 0.000 1.003 338 G HN 0.988 nan 8.290 nan 0.000 0.500 339 E N 0.053 119.626 120.200 -1.044 0.000 2.115 339 E HA 0.534 4.882 4.350 -0.002 0.000 0.282 339 E C -0.974 175.533 176.600 -0.154 0.000 0.987 339 E CA -0.494 55.539 56.400 -0.612 0.000 0.797 339 E CB 0.456 29.779 29.700 -0.629 0.000 1.086 339 E HN 0.356 nan 8.360 nan 0.000 0.397 340 Y N 1.992 122.146 120.300 -0.244 0.000 2.323 340 Y HA 0.301 4.850 4.550 -0.002 0.000 0.331 340 Y C 0.380 176.278 175.900 -0.002 0.000 1.092 340 Y CA -0.444 57.579 58.100 -0.128 0.000 1.150 340 Y CB 2.108 40.306 38.460 -0.437 0.000 1.200 340 Y HN 0.287 nan 8.280 nan 0.000 0.472 341 T N 2.292 116.999 114.554 0.256 0.000 2.861 341 T HA 0.279 4.628 4.350 -0.002 0.000 0.287 341 T C -1.304 173.410 174.700 0.022 0.000 1.003 341 T CA -0.604 61.605 62.100 0.181 0.000 0.977 341 T CB 1.047 70.009 68.868 0.157 0.000 0.996 341 T HN 0.768 nan 8.240 nan 0.000 0.448 342 c N 5.728 124.191 118.600 -0.228 0.000 2.255 342 c HA 0.796 5.365 4.570 -0.002 0.000 0.326 342 c C -0.162 173.740 174.090 -0.313 0.000 1.258 342 c CA -0.767 55.111 56.329 -0.750 0.000 1.676 342 c CB -1.720 40.176 42.510 -1.023 0.000 2.314 342 c HN 0.923 nan 8.230 nan 0.000 0.509 343 L N 6.834 127.892 121.223 -0.276 0.000 2.313 343 L HA 0.808 5.147 4.340 -0.002 0.000 0.283 343 L C -0.060 176.745 176.870 -0.108 0.000 1.013 343 L CA 0.014 54.812 54.840 -0.070 0.000 0.816 343 L CB 1.395 43.432 42.059 -0.038 0.000 1.236 343 L HN 0.852 nan 8.230 nan 0.000 0.419 344 A N 3.587 126.377 122.820 -0.050 0.000 2.343 344 A HA 0.897 5.215 4.320 -0.002 0.000 0.316 344 A C -0.393 177.205 177.584 0.023 0.000 1.104 344 A CA -0.076 51.932 52.037 -0.048 0.000 0.768 344 A CB 1.527 20.478 19.000 -0.082 0.000 1.213 344 A HN 0.843 nan 8.150 nan 0.000 0.456 345 G N 1.280 110.111 108.800 0.053 0.000 2.706 345 G HA2 0.590 4.549 3.960 -0.002 0.000 0.297 345 G HA3 0.590 4.549 3.960 -0.002 0.000 0.297 345 G C -1.103 173.834 174.900 0.061 0.000 1.403 345 G CA -0.608 44.530 45.100 0.063 0.000 0.954 345 G HN 1.127 nan 8.290 nan 0.000 0.500 346 N N -1.913 116.808 118.700 0.035 0.000 3.229 346 N HA 0.446 5.185 4.740 -0.002 0.000 0.315 346 N C 1.384 176.893 175.510 -0.001 0.000 1.520 346 N CA 0.005 53.068 53.050 0.021 0.000 0.769 346 N CB 0.817 39.314 38.487 0.017 0.000 1.766 346 N HN 0.480 nan 8.380 nan 0.000 0.618 347 S N -0.516 115.177 115.700 -0.012 0.000 2.400 347 S HA -0.167 4.302 4.470 -0.002 0.000 0.232 347 S C 1.536 176.115 174.600 -0.036 0.000 1.025 347 S CA 1.158 59.343 58.200 -0.025 0.000 0.993 347 S CB -0.828 62.355 63.200 -0.029 0.000 0.808 347 S HN 0.500 nan 8.310 nan 0.000 0.478 348 I N 1.763 122.304 120.570 -0.049 0.000 2.233 348 I HA 0.286 4.454 4.170 -0.002 0.000 0.243 348 I C 1.567 177.656 176.117 -0.048 0.000 1.093 348 I CA 1.237 62.496 61.300 -0.069 0.000 1.380 348 I CB -0.657 37.272 38.000 -0.119 0.000 1.067 348 I HN 0.607 nan 8.210 nan 0.000 0.413 349 G N -0.727 108.056 108.800 -0.028 0.000 2.430 349 G HA2 0.586 4.545 3.960 -0.002 0.000 0.300 349 G HA3 0.586 4.545 3.960 -0.002 0.000 0.300 349 G C -1.582 173.329 174.900 0.018 0.000 1.330 349 G CA -0.674 44.422 45.100 -0.006 0.000 0.813 349 G HN -0.074 nan 8.290 nan 0.000 0.487 350 I N 0.218 120.813 120.570 0.041 0.000 2.603 350 I HA 0.724 4.893 4.170 -0.002 0.000 0.300 350 I C -0.038 176.118 176.117 0.064 0.000 1.017 350 I CA -0.872 60.475 61.300 0.080 0.000 1.098 350 I CB 2.255 40.335 38.000 0.133 0.000 1.279 350 I HN 0.483 nan 8.210 nan 0.000 0.437 351 S N 4.271 120.005 115.700 0.057 0.000 2.541 351 S HA 0.856 5.325 4.470 -0.002 0.000 0.271 351 S C -1.462 173.100 174.600 -0.064 0.000 1.133 351 S CA -0.480 57.647 58.200 -0.123 0.000 0.876 351 S CB 1.323 64.444 63.200 -0.131 0.000 1.105 351 S HN 0.465 nan 8.310 nan 0.000 0.470 352 F N 0.315 120.220 119.950 -0.076 0.000 2.678 352 F HA 0.618 5.144 4.527 -0.002 0.000 0.308 352 F C -1.141 174.708 175.800 0.082 0.000 1.118 352 F CA -0.929 57.021 58.000 -0.084 0.000 0.959 352 F CB 0.890 39.869 39.000 -0.035 0.000 1.305 352 F HN 0.610 nan 8.300 nan 0.000 0.443 353 H N 0.426 119.568 119.070 0.120 0.000 2.589 353 H HA 0.692 5.247 4.556 -0.002 0.000 0.351 353 H C -1.094 174.310 175.328 0.125 0.000 1.074 353 H CA -1.238 54.860 56.048 0.083 0.000 1.203 353 H CB 2.305 32.077 29.762 0.017 0.000 1.558 353 H HN 0.758 nan 8.280 nan 0.000 0.522 354 S N 1.483 117.332 115.700 0.249 0.000 2.549 354 S HA 0.764 5.233 4.470 -0.002 0.000 0.297 354 S C -0.469 174.189 174.600 0.097 0.000 1.115 354 S CA -0.770 57.531 58.200 0.168 0.000 1.059 354 S CB 1.911 65.208 63.200 0.162 0.000 1.046 354 S HN 0.736 nan 8.310 nan 0.000 0.506 355 A N 1.702 124.531 122.820 0.016 0.000 2.479 355 A HA 0.794 5.113 4.320 -0.002 0.000 0.296 355 A C -1.981 175.633 177.584 0.050 0.000 1.121 355 A CA -0.675 51.356 52.037 -0.008 0.000 0.743 355 A CB 1.282 20.151 19.000 -0.218 0.000 1.323 355 A HN 0.808 nan 8.150 nan 0.000 0.415 356 W N 2.150 123.458 121.300 0.014 0.000 2.600 356 W HA 0.558 5.216 4.660 -0.002 0.000 0.325 356 W C -2.152 174.474 176.519 0.179 0.000 1.034 356 W CA -0.863 56.536 57.345 0.090 0.000 1.226 356 W CB 1.719 31.207 29.460 0.048 0.000 1.379 356 W HN 0.593 nan 8.180 nan 0.000 0.466 357 L N 6.851 128.139 121.223 0.109 0.000 2.264 357 L HA 0.434 4.773 4.340 -0.002 0.000 0.289 357 L C 0.265 177.257 176.870 0.203 0.000 1.044 357 L CA 0.133 55.087 54.840 0.190 0.000 0.807 357 L CB 1.294 43.387 42.059 0.056 0.000 1.192 357 L HN 0.387 nan 8.230 nan 0.000 0.425 358 T N 2.739 117.429 114.554 0.227 0.000 2.770 358 T HA 0.657 5.005 4.350 -0.002 0.000 0.283 358 T C -0.453 174.244 174.700 -0.005 0.000 0.988 358 T CA -0.690 61.512 62.100 0.169 0.000 0.957 358 T CB 1.021 69.991 68.868 0.171 0.000 0.930 358 T HN 0.313 nan 8.240 nan 0.000 0.443 359 V N 5.575 125.404 119.914 -0.141 0.000 2.394 359 V HA 0.458 4.576 4.120 -0.002 0.000 0.282 359 V C 0.083 175.976 176.094 -0.335 0.000 1.031 359 V CA -0.786 61.367 62.300 -0.245 0.000 0.881 359 V CB 1.027 32.645 31.823 -0.341 0.000 0.982 359 V HN 0.839 nan 8.190 nan 0.000 0.451 360 L N 6.470 127.639 121.223 -0.089 0.000 2.334 360 L HA 0.714 5.053 4.340 -0.002 0.000 0.270 360 L C -1.709 175.297 176.870 0.226 0.000 1.018 360 L CA -1.576 53.292 54.840 0.048 0.000 0.811 360 L CB 1.247 43.333 42.059 0.045 0.000 1.271 360 L HN 0.532 nan 8.230 nan 0.000 0.443 361 P HA 0.000 nan 4.420 nan 0.000 0.216 361 P CA 0.000 63.256 63.100 0.260 0.000 0.800 361 P CB 0.000 31.807 31.700 0.178 0.000 0.726