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 1kz4_1_C DATA FIRST_RESID 11 DATA SEQUENCE SDLKGPELRI LIVHARWNLQ AIEPLVKGAV ETMIEKHDVK LENIDIESVP DATA SEQUENCE GSYELPQGIR ASIARNTYDA VIGIGVLIKG STMHFEYISE AVVHGLMRVG DATA SEQUENCE LDSGVPVILG LLTVLNEEQA LYRAGLNGGH NHGNDWGSAA VEMGLKALY 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.656 174.600 0.093 0.000 1.055 11 S CA 0.000 58.259 58.200 0.098 0.000 1.107 11 S CB 0.000 63.299 63.200 0.166 0.000 0.593 12 D N 3.915 124.363 120.400 0.080 0.000 2.559 12 D HA 0.334 4.973 4.640 -0.000 0.000 0.234 12 D C -0.130 176.227 176.300 0.095 0.000 1.226 12 D CA -0.060 53.973 54.000 0.056 0.000 0.830 12 D CB 0.211 41.030 40.800 0.032 0.000 1.028 12 D HN 0.546 nan 8.370 nan 0.000 0.492 13 L N 1.393 122.718 121.223 0.170 0.000 2.361 13 L HA 0.271 4.610 4.340 -0.000 0.000 0.278 13 L C 0.380 177.396 176.870 0.243 0.000 1.113 13 L CA -0.141 54.805 54.840 0.177 0.000 0.849 13 L CB 0.614 42.753 42.059 0.134 0.000 1.155 13 L HN -0.172 nan 8.230 nan 0.000 0.452 14 K N 2.770 123.260 120.400 0.149 0.000 2.182 14 K HA 0.571 4.891 4.320 -0.000 0.000 0.262 14 K C 0.194 176.868 176.600 0.123 0.000 0.957 14 K CA -0.494 55.876 56.287 0.138 0.000 0.842 14 K CB 2.049 34.600 32.500 0.085 0.000 1.099 14 K HN 0.704 nan 8.250 nan 0.000 0.438 15 G N 3.309 112.182 108.800 0.122 0.000 4.370 15 G HA2 0.190 4.150 3.960 -0.000 0.000 0.295 15 G HA3 0.190 4.150 3.960 -0.000 0.000 0.295 15 G C -1.671 173.283 174.900 0.090 0.000 1.312 15 G CA -0.832 44.329 45.100 0.102 0.000 0.845 15 G HN 0.257 nan 8.290 nan 0.000 0.531 16 P HA -0.018 nan 4.420 nan 0.000 0.230 16 P C 0.629 177.967 177.300 0.063 0.000 1.158 16 P CA 0.867 64.007 63.100 0.067 0.000 0.769 16 P CB 0.737 32.470 31.700 0.056 0.000 0.807 17 E N -0.758 119.487 120.200 0.075 0.000 2.501 17 E HA 0.197 4.547 4.350 -0.000 0.000 0.201 17 E C 0.442 177.078 176.600 0.060 0.000 1.016 17 E CA -0.318 56.123 56.400 0.069 0.000 0.920 17 E CB 0.198 29.950 29.700 0.088 0.000 1.023 17 E HN 0.296 nan 8.360 nan 0.000 0.474 18 L N 1.341 122.600 121.223 0.060 0.000 2.395 18 L HA 0.306 4.645 4.340 -0.000 0.000 0.269 18 L C 0.261 177.167 176.870 0.059 0.000 1.133 18 L CA -0.071 54.797 54.840 0.047 0.000 0.812 18 L CB 0.696 42.780 42.059 0.040 0.000 1.125 18 L HN -0.143 nan 8.230 nan 0.000 0.452 19 R N 3.441 123.984 120.500 0.071 0.000 2.337 19 R HA 0.519 4.858 4.340 -0.000 0.000 0.319 19 R C -1.005 175.414 176.300 0.198 0.000 0.954 19 R CA -0.536 55.639 56.100 0.125 0.000 0.840 19 R CB 1.277 31.628 30.300 0.085 0.000 1.164 19 R HN 0.355 nan 8.270 nan 0.000 0.472 20 I N 4.037 124.703 120.570 0.161 0.000 2.460 20 I HA 0.340 4.509 4.170 -0.000 0.000 0.298 20 I C -0.383 175.749 176.117 0.024 0.000 0.989 20 I CA -1.099 60.258 61.300 0.094 0.000 1.173 20 I CB 1.450 39.481 38.000 0.051 0.000 1.338 20 I HN 0.414 nan 8.210 nan 0.000 0.456 21 L N 7.379 128.489 121.223 -0.188 0.000 2.329 21 L HA 0.646 4.986 4.340 -0.000 0.000 0.279 21 L C -0.947 175.795 176.870 -0.213 0.000 1.014 21 L CA -0.109 54.472 54.840 -0.431 0.000 0.814 21 L CB 1.376 42.787 42.059 -1.080 0.000 1.257 21 L HN 0.405 nan 8.230 nan 0.000 0.424 22 I N 5.574 126.065 120.570 -0.132 0.000 2.447 22 I HA 0.437 4.606 4.170 -0.000 0.000 0.287 22 I C -1.140 174.957 176.117 -0.032 0.000 1.023 22 I CA -0.784 60.494 61.300 -0.037 0.000 1.083 22 I CB 2.059 40.089 38.000 0.051 0.000 1.245 22 I HN 0.276 nan 8.210 nan 0.000 0.434 23 V N 5.879 125.766 119.914 -0.044 0.000 2.407 23 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 23 V C -0.692 175.394 176.094 -0.014 0.000 1.018 23 V CA -0.628 61.626 62.300 -0.077 0.000 0.842 23 V CB 1.259 33.018 31.823 -0.107 0.000 0.996 23 V HN 0.831 nan 8.190 nan 0.000 0.426 24 H N 2.686 121.759 119.070 0.004 0.000 2.747 24 H HA 0.911 5.467 4.556 -0.000 0.000 0.371 24 H C -0.186 175.171 175.328 0.049 0.000 1.161 24 H CA -0.372 55.695 56.048 0.031 0.000 1.167 24 H CB 1.619 31.414 29.762 0.055 0.000 1.732 24 H HN 0.735 nan 8.280 nan 0.000 0.544 25 A N 1.849 124.783 122.820 0.190 0.000 2.287 25 A HA 0.370 4.689 4.320 -0.000 0.000 0.273 25 A C 0.776 178.553 177.584 0.322 0.000 1.091 25 A CA -0.772 51.371 52.037 0.176 0.000 0.817 25 A CB 0.440 19.552 19.000 0.188 0.000 1.069 25 A HN 0.916 nan 8.150 nan 0.000 0.492 26 R N -0.701 119.952 120.500 0.255 0.000 2.334 26 R HA 0.032 4.372 4.340 -0.000 0.000 0.212 26 R C -0.662 175.762 176.300 0.207 0.000 0.897 26 R CA -0.262 55.985 56.100 0.244 0.000 1.056 26 R CB 0.263 30.663 30.300 0.167 0.000 1.046 26 R HN 0.757 nan 8.270 nan 0.000 0.513 27 W N 2.656 124.015 121.300 0.098 0.000 2.251 27 W HA -0.003 4.656 4.660 -0.000 0.000 0.327 27 W C 0.409 176.975 176.519 0.079 0.000 1.361 27 W CA 1.032 58.425 57.345 0.081 0.000 1.234 27 W CB 0.175 29.686 29.460 0.085 0.000 1.212 27 W HN 0.230 nan 8.180 nan 0.000 0.557 28 N N 4.393 122.977 118.700 -0.195 0.000 2.663 28 N HA -0.245 4.495 4.740 -0.000 0.000 0.263 28 N C 0.390 175.904 175.510 0.007 0.000 1.109 28 N CA 0.161 53.161 53.050 -0.083 0.000 0.701 28 N CB -0.712 37.903 38.487 0.213 0.000 0.879 28 N HN 0.634 nan 8.380 nan 0.000 0.550 29 L N 0.734 121.930 121.223 -0.046 0.000 2.376 29 L HA -0.143 4.197 4.340 -0.000 0.000 0.219 29 L C 2.151 179.007 176.870 -0.023 0.000 1.133 29 L CA 0.773 55.601 54.840 -0.020 0.000 0.816 29 L CB -0.232 41.808 42.059 -0.032 0.000 0.933 29 L HN 0.491 nan 8.230 nan 0.000 0.449 30 Q N 0.189 119.972 119.800 -0.029 0.000 2.234 30 Q HA -0.162 4.177 4.340 -0.000 0.000 0.206 30 Q C 2.225 178.222 176.000 -0.004 0.000 0.980 30 Q CA 1.842 57.633 55.803 -0.020 0.000 0.869 30 Q CB -0.309 28.417 28.738 -0.020 0.000 0.912 30 Q HN 0.540 nan 8.270 nan 0.000 0.436 31 A N -0.507 122.323 122.820 0.016 0.000 1.993 31 A HA 0.071 4.391 4.320 -0.000 0.000 0.207 31 A C 1.765 179.368 177.584 0.031 0.000 1.224 31 A CA 0.071 52.126 52.037 0.031 0.000 0.749 31 A CB 0.057 19.096 19.000 0.065 0.000 0.884 31 A HN 0.182 nan 8.150 nan 0.000 0.467 32 I N 1.097 121.690 120.570 0.038 0.000 2.127 32 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 32 I C 2.303 178.388 176.117 -0.055 0.000 1.075 32 I CA 1.745 63.056 61.300 0.019 0.000 1.334 32 I CB -1.644 36.362 38.000 0.010 0.000 1.040 32 I HN 0.463 nan 8.210 nan 0.000 0.405 33 E N 0.505 120.659 120.200 -0.077 0.000 2.065 33 E HA -0.234 4.116 4.350 -0.000 0.000 0.201 33 E C -0.295 176.266 176.600 -0.065 0.000 1.016 33 E CA 1.721 58.066 56.400 -0.091 0.000 0.818 33 E CB -1.274 28.385 29.700 -0.067 0.000 0.749 33 E HN 0.421 nan 8.360 nan 0.000 0.453 34 P HA -0.157 nan 4.420 nan 0.000 0.218 34 P C 1.317 178.572 177.300 -0.075 0.000 1.148 34 P CA 1.120 64.183 63.100 -0.061 0.000 0.822 34 P CB 0.010 31.674 31.700 -0.059 0.000 0.784 35 L N -1.425 119.766 121.223 -0.053 0.000 2.005 35 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 35 L C 2.368 179.242 176.870 0.006 0.000 1.072 35 L CA 1.282 56.093 54.840 -0.048 0.000 0.744 35 L CB -1.203 40.902 42.059 0.077 0.000 0.895 35 L HN -0.161 nan 8.230 nan 0.000 0.433 36 V N 0.116 120.038 119.914 0.014 0.000 2.332 36 V HA -0.329 3.790 4.120 -0.000 0.000 0.248 36 V C 2.558 178.653 176.094 0.002 0.000 1.055 36 V CA 1.905 64.215 62.300 0.016 0.000 1.038 36 V CB -0.542 31.232 31.823 -0.081 0.000 0.651 36 V HN 0.416 nan 8.190 nan 0.000 0.450 37 K N 0.057 120.439 120.400 -0.029 0.000 2.025 37 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 37 K C 2.199 178.781 176.600 -0.030 0.000 1.049 37 K CA 1.503 57.773 56.287 -0.028 0.000 0.933 37 K CB -0.591 31.886 32.500 -0.039 0.000 0.714 37 K HN 0.501 nan 8.250 nan 0.000 0.438 38 G N 0.320 109.086 108.800 -0.057 0.000 2.422 38 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 38 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 38 G C 1.524 176.396 174.900 -0.046 0.000 1.146 38 G CA 0.935 45.985 45.100 -0.082 0.000 0.769 38 G HN 0.429 nan 8.290 nan 0.000 0.547 39 A N 0.200 123.015 122.820 -0.008 0.000 1.858 39 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 39 A C 2.624 180.244 177.584 0.061 0.000 1.190 39 A CA 1.916 53.987 52.037 0.056 0.000 0.617 39 A CB -0.756 18.326 19.000 0.137 0.000 0.827 39 A HN 0.253 nan 8.150 nan 0.000 0.443 40 V N 0.080 120.022 119.914 0.048 0.000 2.295 40 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 40 V C 2.450 178.568 176.094 0.040 0.000 1.049 40 V CA 2.334 64.662 62.300 0.047 0.000 1.024 40 V CB -0.908 30.936 31.823 0.036 0.000 0.648 40 V HN 0.626 nan 8.190 nan 0.000 0.447 41 E N -0.206 120.005 120.200 0.019 0.000 2.085 41 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 41 E C 2.308 178.919 176.600 0.017 0.000 0.994 41 E CA 1.861 58.267 56.400 0.009 0.000 0.801 41 E CB -0.226 29.468 29.700 -0.011 0.000 0.743 41 E HN 0.600 nan 8.360 nan 0.000 0.453 42 T N 0.859 115.431 114.554 0.030 0.000 2.777 42 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 42 T C 1.873 176.658 174.700 0.143 0.000 1.040 42 T CA 0.994 63.127 62.100 0.055 0.000 1.141 42 T CB -0.067 68.844 68.868 0.071 0.000 0.868 42 T HN 0.140 nan 8.240 nan 0.000 0.444 43 M N 0.173 119.874 119.600 0.169 0.000 2.132 43 M HA 0.015 4.495 4.480 -0.000 0.000 0.263 43 M C 2.164 178.554 176.300 0.150 0.000 1.065 43 M CA 1.558 56.988 55.300 0.216 0.000 1.122 43 M CB -0.485 32.192 32.600 0.128 0.000 1.365 43 M HN 0.237 nan 8.290 nan 0.000 0.411 44 I N -0.146 120.474 120.570 0.083 0.000 2.206 44 I HA -0.220 3.949 4.170 -0.000 0.000 0.239 44 I C 2.048 178.178 176.117 0.022 0.000 1.078 44 I CA 1.381 62.712 61.300 0.052 0.000 1.367 44 I CB -0.368 37.654 38.000 0.036 0.000 1.078 44 I HN 0.291 nan 8.210 nan 0.000 0.413 45 E N 0.596 120.796 120.200 -0.001 0.000 2.208 45 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 45 E C 1.776 178.328 176.600 -0.080 0.000 0.988 45 E CA 0.784 57.166 56.400 -0.031 0.000 0.828 45 E CB 0.168 29.850 29.700 -0.030 0.000 0.763 45 E HN 0.399 nan 8.360 nan 0.000 0.478 46 K N -0.616 119.695 120.400 -0.149 0.000 2.391 46 K HA 0.108 4.428 4.320 -0.000 0.000 0.197 46 K C 0.876 177.155 176.600 -0.535 0.000 1.087 46 K CA 0.229 56.306 56.287 -0.350 0.000 1.012 46 K CB 0.709 32.925 32.500 -0.473 0.000 0.925 46 K HN 0.137 nan 8.250 nan 0.000 0.547 47 H N 0.192 119.274 119.070 0.021 0.000 2.923 47 H HA 0.111 4.666 4.556 -0.000 0.000 0.268 47 H C -0.628 174.717 175.328 0.029 0.000 1.148 47 H CA -0.066 55.998 56.048 0.027 0.000 1.146 47 H CB 0.812 30.593 29.762 0.032 0.000 1.607 47 H HN 0.092 nan 8.280 nan 0.000 0.566 48 D N 0.528 120.978 120.400 0.082 0.000 2.945 48 D HA -0.141 4.498 4.640 -0.000 0.000 0.225 48 D C 0.212 176.558 176.300 0.077 0.000 1.158 48 D CA 0.407 54.446 54.000 0.064 0.000 0.805 48 D CB -1.775 39.059 40.800 0.055 0.000 1.098 48 D HN 0.122 nan 8.370 nan 0.000 0.426 49 V N 0.153 120.123 119.914 0.095 0.000 2.811 49 V HA 0.031 4.151 4.120 -0.000 0.000 0.302 49 V C 1.171 177.303 176.094 0.063 0.000 1.063 49 V CA 0.110 62.460 62.300 0.082 0.000 1.088 49 V CB 1.174 33.052 31.823 0.091 0.000 0.982 49 V HN -0.024 nan 8.190 nan 0.000 0.485 50 K N 3.618 124.052 120.400 0.056 0.000 2.248 50 K HA 0.321 4.641 4.320 -0.000 0.000 0.281 50 K C 0.943 177.572 176.600 0.048 0.000 1.054 50 K CA -0.427 55.888 56.287 0.047 0.000 0.903 50 K CB 1.301 33.826 32.500 0.042 0.000 1.077 50 K HN 0.552 nan 8.250 nan 0.000 0.474 51 L N 3.102 124.350 121.223 0.042 0.000 2.103 51 L HA -0.275 4.064 4.340 -0.000 0.000 0.215 51 L C 2.336 179.233 176.870 0.045 0.000 1.080 51 L CA 1.733 56.598 54.840 0.042 0.000 0.764 51 L CB -0.069 42.010 42.059 0.033 0.000 0.890 51 L HN 0.760 nan 8.230 nan 0.000 0.435 52 E N -1.226 118.998 120.200 0.041 0.000 2.478 52 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 52 E C 0.689 177.320 176.600 0.052 0.000 1.046 52 E CA 0.672 57.097 56.400 0.042 0.000 0.870 52 E CB -0.345 29.375 29.700 0.033 0.000 0.818 52 E HN 0.542 nan 8.360 nan 0.000 0.527 53 N N 0.657 119.392 118.700 0.058 0.000 2.235 53 N HA 0.236 4.976 4.740 -0.000 0.000 0.209 53 N C -0.379 175.189 175.510 0.096 0.000 1.122 53 N CA 0.074 53.167 53.050 0.072 0.000 0.845 53 N CB 0.723 39.248 38.487 0.063 0.000 1.004 53 N HN 0.238 nan 8.380 nan 0.000 0.499 54 I N 1.042 121.663 120.570 0.085 0.000 2.382 54 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 54 I C -0.765 175.402 176.117 0.084 0.000 1.007 54 I CA -0.718 60.632 61.300 0.084 0.000 1.142 54 I CB 1.339 39.378 38.000 0.065 0.000 1.289 54 I HN -0.323 nan 8.210 nan 0.000 0.453 55 D N 7.804 128.261 120.400 0.095 0.000 2.274 55 D HA 0.478 5.118 4.640 -0.000 0.000 0.239 55 D C -0.196 176.118 176.300 0.023 0.000 1.104 55 D CA 0.030 54.079 54.000 0.082 0.000 0.840 55 D CB 1.868 42.762 40.800 0.157 0.000 1.100 55 D HN 0.287 nan 8.370 nan 0.000 0.477 56 I N 2.277 122.873 120.570 0.044 0.000 2.362 56 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 56 I C 0.492 176.630 176.117 0.034 0.000 0.994 56 I CA -0.487 60.847 61.300 0.057 0.000 1.158 56 I CB 1.270 39.332 38.000 0.103 0.000 1.315 56 I HN 0.084 nan 8.210 nan 0.000 0.451 57 E N 3.874 124.061 120.200 -0.021 0.000 2.359 57 E HA 0.648 4.997 4.350 -0.000 0.000 0.266 57 E C -1.065 175.377 176.600 -0.263 0.000 0.920 57 E CA -0.756 55.592 56.400 -0.087 0.000 0.788 57 E CB 2.657 32.311 29.700 -0.077 0.000 1.279 57 E HN 0.645 nan 8.360 nan 0.000 0.438 58 S N -0.481 115.047 115.700 -0.287 0.000 2.627 58 S HA 0.786 5.255 4.470 -0.000 0.000 0.283 58 S C -0.715 173.766 174.600 -0.199 0.000 1.127 58 S CA -0.720 57.204 58.200 -0.460 0.000 0.863 58 S CB 1.522 64.393 63.200 -0.548 0.000 1.121 58 S HN 0.443 nan 8.310 nan 0.000 0.479 59 V N -2.192 117.634 119.914 -0.148 0.000 3.130 59 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 59 V C -2.600 173.507 176.094 0.022 0.000 1.158 59 V CA -2.336 59.939 62.300 -0.042 0.000 1.029 59 V CB 0.872 32.678 31.823 -0.030 0.000 1.057 59 V HN 0.625 nan 8.190 nan 0.000 0.436 60 P HA 0.108 nan 4.420 nan 0.000 0.212 60 P C 0.639 178.036 177.300 0.161 0.000 1.178 60 P CA 2.244 65.410 63.100 0.111 0.000 0.915 60 P CB -0.027 31.733 31.700 0.100 0.000 0.788 61 G N -2.949 105.930 108.800 0.131 0.000 2.949 61 G HA2 0.336 4.296 3.960 -0.000 0.000 0.285 61 G HA3 0.336 4.296 3.960 -0.000 0.000 0.285 61 G C 0.590 175.552 174.900 0.103 0.000 1.395 61 G CA -0.144 45.036 45.100 0.135 0.000 0.901 61 G HN -0.150 nan 8.290 nan 0.000 0.519 62 S N -1.172 114.582 115.700 0.090 0.000 2.419 62 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 62 S C 1.702 176.332 174.600 0.051 0.000 1.016 62 S CA 1.215 59.449 58.200 0.056 0.000 0.974 62 S CB -0.393 62.829 63.200 0.037 0.000 0.786 62 S HN 0.497 nan 8.310 nan 0.000 0.492 63 Y N 1.931 122.215 120.300 -0.026 0.000 2.421 63 Y HA -0.099 4.450 4.550 -0.000 0.000 0.292 63 Y C 1.733 177.621 175.900 -0.020 0.000 1.136 63 Y CA 1.164 59.246 58.100 -0.030 0.000 1.255 63 Y CB 0.088 38.537 38.460 -0.019 0.000 0.991 63 Y HN 0.187 nan 8.280 nan 0.000 0.552 64 E N -0.660 119.562 120.200 0.036 0.000 2.479 64 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 64 E C 1.618 178.177 176.600 -0.068 0.000 1.049 64 E CA 0.044 56.432 56.400 -0.020 0.000 0.870 64 E CB -0.081 29.643 29.700 0.039 0.000 0.944 64 E HN 0.288 nan 8.360 nan 0.000 0.492 65 L N 1.059 122.237 121.223 -0.075 0.000 1.990 65 L HA -0.139 4.201 4.340 -0.000 0.000 0.213 65 L C -0.797 176.009 176.870 -0.107 0.000 1.072 65 L CA 2.099 56.890 54.840 -0.083 0.000 0.755 65 L CB -1.336 40.676 42.059 -0.077 0.000 0.889 65 L HN 0.140 nan 8.230 nan 0.000 0.432 66 P HA -0.165 nan 4.420 nan 0.000 0.215 66 P C 1.695 178.929 177.300 -0.110 0.000 1.157 66 P CA 1.114 64.135 63.100 -0.132 0.000 0.863 66 P CB -0.033 31.567 31.700 -0.167 0.000 0.787 67 Q N -0.790 118.938 119.800 -0.121 0.000 2.096 67 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 67 Q C 2.330 178.297 176.000 -0.055 0.000 0.982 67 Q CA 2.148 57.904 55.803 -0.080 0.000 0.850 67 Q CB -1.249 27.446 28.738 -0.070 0.000 0.901 67 Q HN 0.262 nan 8.270 nan 0.000 0.422 68 G N 0.549 109.314 108.800 -0.057 0.000 2.408 68 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 68 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 68 G C 1.541 176.408 174.900 -0.054 0.000 1.150 68 G CA 0.352 45.423 45.100 -0.049 0.000 0.776 68 G HN 0.266 nan 8.290 nan 0.000 0.542 69 I N 0.020 120.548 120.570 -0.070 0.000 2.252 69 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 69 I C 2.844 178.934 176.117 -0.046 0.000 1.102 69 I CA 0.912 62.166 61.300 -0.077 0.000 1.385 69 I CB -0.220 37.725 38.000 -0.091 0.000 1.064 69 I HN 0.125 nan 8.210 nan 0.000 0.414 70 R N 1.399 121.873 120.500 -0.042 0.000 2.073 70 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 70 R C 2.353 178.649 176.300 -0.006 0.000 1.134 70 R CA 1.772 57.857 56.100 -0.025 0.000 0.952 70 R CB -0.253 30.027 30.300 -0.033 0.000 0.850 70 R HN 0.338 nan 8.270 nan 0.000 0.433 71 A N 0.161 122.976 122.820 -0.008 0.000 1.902 71 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 71 A C 2.250 179.851 177.584 0.028 0.000 1.181 71 A CA 1.885 53.925 52.037 0.006 0.000 0.623 71 A CB -0.511 18.490 19.000 0.000 0.000 0.818 71 A HN 0.436 nan 8.150 nan 0.000 0.443 72 S N -0.029 115.691 115.700 0.032 0.000 2.368 72 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 72 S C 1.771 176.482 174.600 0.185 0.000 1.029 72 S CA 1.341 59.596 58.200 0.091 0.000 0.988 72 S CB -0.589 62.634 63.200 0.039 0.000 0.838 72 S HN 0.766 nan 8.310 nan 0.000 0.462 73 I N -0.525 120.134 120.570 0.147 0.000 3.334 73 I HA 0.140 4.310 4.170 -0.000 0.000 0.282 73 I C 1.703 177.879 176.117 0.097 0.000 1.313 73 I CA 0.658 62.078 61.300 0.201 0.000 1.396 73 I CB -0.326 37.759 38.000 0.141 0.000 1.054 73 I HN 0.160 nan 8.210 nan 0.000 0.495 74 A N 1.413 124.272 122.820 0.064 0.000 2.044 74 A HA 0.167 4.487 4.320 -0.000 0.000 0.213 74 A C 2.416 180.011 177.584 0.019 0.000 1.169 74 A CA 0.155 52.209 52.037 0.029 0.000 0.724 74 A CB -0.141 18.870 19.000 0.019 0.000 0.840 74 A HN 0.402 nan 8.150 nan 0.000 0.463 75 R N -0.411 120.110 120.500 0.034 0.000 2.090 75 R HA 0.128 4.468 4.340 -0.000 0.000 0.219 75 R C -0.100 176.186 176.300 -0.024 0.000 1.100 75 R CA 0.670 56.779 56.100 0.015 0.000 0.991 75 R CB 0.001 30.321 30.300 0.034 0.000 0.893 75 R HN 0.425 nan 8.270 nan 0.000 0.443 76 N N -0.283 118.391 118.700 -0.043 0.000 2.619 76 N HA 0.240 4.979 4.740 -0.000 0.000 0.294 76 N C -0.984 174.313 175.510 -0.356 0.000 1.279 76 N CA -0.317 52.590 53.050 -0.238 0.000 0.867 76 N CB 1.808 40.060 38.487 -0.392 0.000 1.329 76 N HN -0.204 nan 8.380 nan 0.000 0.557 77 T N 1.256 115.514 114.554 -0.493 0.000 2.770 77 T HA 0.503 4.853 4.350 -0.000 0.000 0.283 77 T C -1.000 173.383 174.700 -0.529 0.000 0.988 77 T CA -0.236 61.648 62.100 -0.360 0.000 0.957 77 T CB -0.038 68.716 68.868 -0.190 0.000 0.930 77 T HN 0.222 nan 8.240 nan 0.000 0.443 78 Y N 0.688 120.976 120.300 -0.019 0.000 2.524 78 Y HA 0.377 4.926 4.550 -0.000 0.000 0.344 78 Y C 1.133 177.014 175.900 -0.032 0.000 1.012 78 Y CA -1.317 56.770 58.100 -0.020 0.000 1.068 78 Y CB 1.456 39.906 38.460 -0.018 0.000 1.249 78 Y HN 0.574 nan 8.280 nan 0.000 0.468 79 D N 0.970 121.447 120.400 0.127 0.000 2.327 79 D HA 0.311 4.951 4.640 -0.000 0.000 0.205 79 D C 0.001 176.316 176.300 0.025 0.000 0.989 79 D CA 0.677 54.698 54.000 0.034 0.000 0.873 79 D CB 0.707 41.503 40.800 -0.006 0.000 0.955 79 D HN 0.465 nan 8.370 nan 0.000 0.515 80 A N 0.399 123.250 122.820 0.051 0.000 2.594 80 A HA 0.519 4.838 4.320 -0.000 0.000 0.296 80 A C -1.311 176.263 177.584 -0.017 0.000 1.061 80 A CA -0.564 51.476 52.037 0.006 0.000 0.689 80 A CB 1.602 20.596 19.000 -0.010 0.000 1.280 80 A HN -0.086 nan 8.150 nan 0.000 0.406 81 V N 1.727 121.609 119.914 -0.053 0.000 2.823 81 V HA 0.629 4.748 4.120 -0.000 0.000 0.312 81 V C -0.632 175.407 176.094 -0.091 0.000 1.072 81 V CA -0.417 61.821 62.300 -0.104 0.000 0.937 81 V CB 1.963 33.711 31.823 -0.124 0.000 1.013 81 V HN 0.730 nan 8.190 nan 0.000 0.430 82 I N 2.537 123.052 120.570 -0.093 0.000 2.439 82 I HA 0.527 4.697 4.170 -0.000 0.000 0.285 82 I C 0.475 176.529 176.117 -0.106 0.000 1.021 82 I CA -0.390 60.856 61.300 -0.089 0.000 1.091 82 I CB 1.920 39.917 38.000 -0.005 0.000 1.242 82 I HN 0.757 nan 8.210 nan 0.000 0.439 83 G N 7.755 116.456 108.800 -0.164 0.000 2.404 83 G HA2 0.652 4.612 3.960 -0.000 0.000 0.316 83 G HA3 0.652 4.612 3.960 -0.000 0.000 0.316 83 G C -0.502 174.293 174.900 -0.175 0.000 1.074 83 G CA -0.283 44.732 45.100 -0.142 0.000 0.989 83 G HN 0.479 nan 8.290 nan 0.000 0.430 84 I N 1.944 122.482 120.570 -0.054 0.000 2.412 84 I HA 0.740 4.909 4.170 -0.000 0.000 0.296 84 I C 0.636 176.800 176.117 0.077 0.000 0.987 84 I CA -0.462 60.840 61.300 0.003 0.000 1.180 84 I CB 2.200 40.305 38.000 0.173 0.000 1.340 84 I HN 0.590 nan 8.210 nan 0.000 0.455 85 G N 4.288 113.135 108.800 0.078 0.000 2.547 85 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 85 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 85 G C -1.991 172.993 174.900 0.141 0.000 1.471 85 G CA -0.406 44.767 45.100 0.121 0.000 0.798 85 G HN 0.314 nan 8.290 nan 0.000 0.504 86 V N 0.888 120.911 119.914 0.181 0.000 2.531 86 V HA 0.602 4.721 4.120 -0.000 0.000 0.301 86 V C -0.326 175.890 176.094 0.204 0.000 1.034 86 V CA -0.575 61.843 62.300 0.196 0.000 0.865 86 V CB 1.474 33.427 31.823 0.217 0.000 0.995 86 V HN 0.640 nan 8.190 nan 0.000 0.424 87 L N 5.945 127.291 121.223 0.206 0.000 2.333 87 L HA 0.646 4.986 4.340 -0.000 0.000 0.280 87 L C -0.785 176.310 176.870 0.375 0.000 1.004 87 L CA -0.340 54.658 54.840 0.264 0.000 0.820 87 L CB 1.923 44.107 42.059 0.208 0.000 1.247 87 L HN 0.489 nan 8.230 nan 0.000 0.416 88 I N 3.037 123.743 120.570 0.227 0.000 2.433 88 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 88 I C -0.068 175.846 176.117 -0.339 0.000 1.001 88 I CA -1.084 60.193 61.300 -0.038 0.000 1.119 88 I CB 1.977 40.006 38.000 0.047 0.000 1.289 88 I HN 0.442 nan 8.210 nan 0.000 0.438 89 K N 4.365 124.161 120.400 -1.007 0.000 2.511 89 K HA 0.200 4.519 4.320 -0.000 0.000 0.280 89 K C 0.084 176.500 176.600 -0.307 0.000 1.008 89 K CA 0.440 56.139 56.287 -0.980 0.000 1.050 89 K CB 0.398 32.356 32.500 -0.902 0.000 0.889 89 K HN 0.752 nan 8.250 nan 0.000 0.484 90 G N 1.421 110.150 108.800 -0.118 0.000 3.008 90 G HA2 0.188 4.148 3.960 -0.000 0.000 0.181 90 G HA3 0.188 4.148 3.960 -0.000 0.000 0.181 90 G C 0.023 174.913 174.900 -0.018 0.000 1.309 90 G CA -0.409 44.672 45.100 -0.031 0.000 1.009 90 G HN 0.562 nan 8.290 nan 0.000 0.584 91 S N -0.764 114.940 115.700 0.005 0.000 2.478 91 S HA 0.113 4.582 4.470 -0.000 0.000 0.222 91 S C 1.444 176.058 174.600 0.023 0.000 1.008 91 S CA 0.964 59.168 58.200 0.007 0.000 0.928 91 S CB -0.106 63.098 63.200 0.008 0.000 0.781 91 S HN 0.929 nan 8.310 nan 0.000 0.518 92 T N -0.869 113.711 114.554 0.044 0.000 2.893 92 T HA 0.406 4.756 4.350 -0.000 0.000 0.281 92 T C 0.817 175.571 174.700 0.091 0.000 1.027 92 T CA -0.667 61.473 62.100 0.067 0.000 0.953 92 T CB 0.420 69.333 68.868 0.075 0.000 1.434 92 T HN -0.145 nan 8.240 nan 0.000 0.597 93 M N 0.050 119.719 119.600 0.115 0.000 2.495 93 M HA 0.153 4.632 4.480 -0.000 0.000 0.237 93 M C 1.612 177.957 176.300 0.075 0.000 1.131 93 M CA 0.415 55.753 55.300 0.064 0.000 1.032 93 M CB -1.888 30.796 32.600 0.140 0.000 1.513 93 M HN 0.907 nan 8.290 nan 0.000 0.488 94 H N 0.772 119.886 119.070 0.073 0.000 2.289 94 H HA -0.261 4.295 4.556 -0.000 0.000 0.294 94 H C 1.765 177.113 175.328 0.033 0.000 1.095 94 H CA 2.730 58.817 56.048 0.065 0.000 1.256 94 H CB -0.331 29.444 29.762 0.022 0.000 1.359 94 H HN 0.295 nan 8.280 nan 0.000 0.487 95 F N 1.466 121.360 119.950 -0.093 0.000 2.063 95 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 95 F C 2.224 177.895 175.800 -0.215 0.000 1.109 95 F CA 2.204 60.112 58.000 -0.154 0.000 1.212 95 F CB -0.500 38.454 39.000 -0.076 0.000 0.973 95 F HN 0.237 nan 8.300 nan 0.000 0.480 96 E N -0.394 119.639 120.200 -0.278 0.000 2.049 96 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 96 E C 2.028 178.304 176.600 -0.540 0.000 1.007 96 E CA 2.285 58.388 56.400 -0.495 0.000 0.809 96 E CB -0.790 28.561 29.700 -0.582 0.000 0.749 96 E HN 0.588 nan 8.360 nan 0.000 0.450 97 Y N -0.098 120.090 120.300 -0.185 0.000 2.314 97 Y HA 0.013 4.563 4.550 -0.000 0.000 0.293 97 Y C 2.160 177.937 175.900 -0.205 0.000 1.129 97 Y CA 0.848 58.845 58.100 -0.172 0.000 1.201 97 Y CB -0.538 37.849 38.460 -0.122 0.000 0.999 97 Y HN 0.174 nan 8.280 nan 0.000 0.541 98 I N -3.892 116.560 120.570 -0.197 0.000 3.030 98 I HA 0.016 4.186 4.170 -0.000 0.000 0.270 98 I C 1.972 177.985 176.117 -0.172 0.000 1.211 98 I CA 0.747 61.960 61.300 -0.146 0.000 1.479 98 I CB -0.356 37.495 38.000 -0.249 0.000 1.105 98 I HN -0.135 nan 8.210 nan 0.000 0.447 99 S N 1.380 116.877 115.700 -0.338 0.000 2.348 99 S HA -0.244 4.226 4.470 -0.000 0.000 0.221 99 S C 1.922 176.398 174.600 -0.207 0.000 1.033 99 S CA 2.105 60.088 58.200 -0.362 0.000 1.010 99 S CB -0.380 62.408 63.200 -0.687 0.000 0.891 99 S HN 0.642 nan 8.310 nan 0.000 0.442 100 E N 1.025 121.118 120.200 -0.179 0.000 2.058 100 E HA -0.166 4.183 4.350 -0.000 0.000 0.194 100 E C 2.129 178.708 176.600 -0.035 0.000 0.997 100 E CA 1.073 57.422 56.400 -0.084 0.000 0.801 100 E CB -0.269 29.398 29.700 -0.055 0.000 0.746 100 E HN 0.461 nan 8.360 nan 0.000 0.450 101 A N 0.448 123.250 122.820 -0.031 0.000 1.902 101 A HA -0.135 4.184 4.320 -0.000 0.000 0.217 101 A C 2.393 179.959 177.584 -0.032 0.000 1.181 101 A CA 1.486 53.514 52.037 -0.015 0.000 0.623 101 A CB -0.595 18.445 19.000 0.066 0.000 0.818 101 A HN 0.239 nan 8.150 nan 0.000 0.443 102 V N -0.403 119.477 119.914 -0.056 0.000 2.307 102 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 102 V C 2.584 178.638 176.094 -0.068 0.000 1.045 102 V CA 1.889 64.134 62.300 -0.092 0.000 1.024 102 V CB -0.671 31.099 31.823 -0.090 0.000 0.651 102 V HN 0.375 nan 8.190 nan 0.000 0.449 103 V N 0.232 120.114 119.914 -0.054 0.000 2.343 103 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 103 V C 2.485 178.571 176.094 -0.014 0.000 1.051 103 V CA 2.403 64.674 62.300 -0.049 0.000 1.036 103 V CB -0.980 30.814 31.823 -0.048 0.000 0.654 103 V HN 0.710 nan 8.190 nan 0.000 0.451 104 H N 0.742 119.765 119.070 -0.079 0.000 2.428 104 H HA -0.037 4.519 4.556 -0.000 0.000 0.296 104 H C 2.211 177.493 175.328 -0.076 0.000 1.062 104 H CA 1.713 57.721 56.048 -0.066 0.000 1.350 104 H CB -0.174 29.557 29.762 -0.052 0.000 1.403 104 H HN 0.392 nan 8.280 nan 0.000 0.533 105 G N 1.255 110.121 108.800 0.111 0.000 2.414 105 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 105 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 105 G C 2.074 176.933 174.900 -0.068 0.000 1.188 105 G CA 0.619 45.734 45.100 0.025 0.000 0.783 105 G HN 0.364 nan 8.290 nan 0.000 0.537 106 L N -0.255 120.914 121.223 -0.091 0.000 1.989 106 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 106 L C 2.855 179.658 176.870 -0.112 0.000 1.071 106 L CA 1.789 56.566 54.840 -0.106 0.000 0.749 106 L CB -0.444 41.544 42.059 -0.117 0.000 0.890 106 L HN 0.317 nan 8.230 nan 0.000 0.431 107 M N 0.106 119.629 119.600 -0.129 0.000 2.108 107 M HA -0.277 4.202 4.480 -0.000 0.000 0.257 107 M C 2.362 178.567 176.300 -0.158 0.000 1.071 107 M CA 1.879 57.089 55.300 -0.149 0.000 1.093 107 M CB -0.432 32.055 32.600 -0.189 0.000 1.345 107 M HN 0.058 nan 8.290 nan 0.000 0.403 108 R N -0.593 119.798 120.500 -0.182 0.000 2.066 108 R HA -0.104 4.235 4.340 -0.000 0.000 0.232 108 R C 1.853 178.100 176.300 -0.089 0.000 1.131 108 R CA 2.034 58.047 56.100 -0.146 0.000 0.955 108 R CB -0.594 29.639 30.300 -0.112 0.000 0.851 108 R HN 0.389 nan 8.270 nan 0.000 0.432 109 V N 0.908 120.775 119.914 -0.079 0.000 2.469 109 V HA -0.195 3.924 4.120 -0.000 0.000 0.251 109 V C 2.415 178.474 176.094 -0.058 0.000 1.064 109 V CA 2.045 64.308 62.300 -0.062 0.000 1.066 109 V CB -0.917 30.867 31.823 -0.065 0.000 0.667 109 V HN 0.694 nan 8.190 nan 0.000 0.461 110 G N -0.293 108.464 108.800 -0.070 0.000 2.404 110 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.215 110 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.215 110 G C 1.537 176.404 174.900 -0.055 0.000 1.174 110 G CA 0.755 45.818 45.100 -0.062 0.000 0.780 110 G HN 0.479 nan 8.290 nan 0.000 0.537 111 L N 0.400 121.585 121.223 -0.064 0.000 2.201 111 L HA 0.006 4.345 4.340 -0.000 0.000 0.212 111 L C 2.306 179.150 176.870 -0.043 0.000 1.105 111 L CA 0.785 55.592 54.840 -0.055 0.000 0.775 111 L CB -0.260 41.759 42.059 -0.066 0.000 0.913 111 L HN 0.077 nan 8.230 nan 0.000 0.440 112 D N -0.501 119.873 120.400 -0.043 0.000 2.123 112 D HA -0.124 4.515 4.640 -0.000 0.000 0.200 112 D C 2.400 178.685 176.300 -0.025 0.000 0.976 112 D CA 1.662 55.643 54.000 -0.032 0.000 0.831 112 D CB 0.041 40.823 40.800 -0.030 0.000 0.974 112 D HN 0.294 nan 8.370 nan 0.000 0.469 113 S N -1.332 114.353 115.700 -0.025 0.000 2.486 113 S HA 0.239 4.709 4.470 -0.000 0.000 0.220 113 S C 1.845 176.435 174.600 -0.017 0.000 1.011 113 S CA 0.864 59.054 58.200 -0.017 0.000 0.921 113 S CB 0.542 63.736 63.200 -0.011 0.000 0.785 113 S HN 0.293 nan 8.310 nan 0.000 0.517 114 G N 0.378 109.163 108.800 -0.024 0.000 2.176 114 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 114 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 114 G C -0.001 174.885 174.900 -0.024 0.000 0.979 114 G CA 0.083 45.169 45.100 -0.025 0.000 0.641 114 G HN 0.734 nan 8.290 nan 0.000 0.530 115 V N 1.789 121.691 119.914 -0.019 0.000 2.427 115 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 115 V C -1.692 174.385 176.094 -0.028 0.000 1.034 115 V CA -1.724 60.567 62.300 -0.014 0.000 0.893 115 V CB 1.674 33.504 31.823 0.011 0.000 0.982 115 V HN 0.090 nan 8.190 nan 0.000 0.452 116 P HA 0.131 nan 4.420 nan 0.000 0.264 116 P C -0.881 176.389 177.300 -0.051 0.000 1.193 116 P CA 0.153 63.229 63.100 -0.041 0.000 0.763 116 P CB 0.470 32.148 31.700 -0.037 0.000 0.810 117 V N 5.664 125.539 119.914 -0.066 0.000 2.376 117 V HA 0.251 4.371 4.120 -0.000 0.000 0.287 117 V C 0.149 176.180 176.094 -0.105 0.000 1.015 117 V CA -0.707 61.541 62.300 -0.087 0.000 0.834 117 V CB 1.334 33.101 31.823 -0.094 0.000 1.001 117 V HN 0.384 nan 8.190 nan 0.000 0.428 118 I N 5.124 125.622 120.570 -0.120 0.000 2.474 118 I HA 0.240 4.409 4.170 -0.000 0.000 0.287 118 I C 0.060 176.007 176.117 -0.282 0.000 1.048 118 I CA -0.582 60.621 61.300 -0.161 0.000 1.383 118 I CB 1.297 39.227 38.000 -0.118 0.000 1.412 118 I HN 0.467 nan 8.210 nan 0.000 0.531 119 L N 6.391 127.415 121.223 -0.332 0.000 2.334 119 L HA 0.429 4.768 4.340 -0.000 0.000 0.286 119 L C 0.892 177.267 176.870 -0.824 0.000 1.108 119 L CA 0.316 54.912 54.840 -0.406 0.000 0.875 119 L CB 0.373 42.285 42.059 -0.246 0.000 1.246 119 L HN 0.698 nan 8.230 nan 0.000 0.439 120 G N 5.103 113.311 108.800 -0.987 0.000 3.678 120 G HA2 0.257 4.216 3.960 -0.000 0.000 0.287 120 G HA3 0.257 4.216 3.960 -0.000 0.000 0.287 120 G C -0.415 173.975 174.900 -0.849 0.000 1.280 120 G CA -0.277 43.690 45.100 -1.888 0.000 1.118 120 G HN 0.453 nan 8.290 nan 0.000 0.563 121 L N 1.018 121.965 121.223 -0.460 0.000 2.265 121 L HA 0.553 4.893 4.340 -0.000 0.000 0.289 121 L C -0.385 176.487 176.870 0.003 0.000 1.033 121 L CA -0.748 54.007 54.840 -0.142 0.000 0.814 121 L CB 1.124 43.109 42.059 -0.123 0.000 1.203 121 L HN -0.016 nan 8.230 nan 0.000 0.423 122 L N 4.582 125.871 121.223 0.109 0.000 2.289 122 L HA 0.503 4.843 4.340 -0.000 0.000 0.285 122 L C 0.064 177.020 176.870 0.144 0.000 1.049 122 L CA -0.498 54.428 54.840 0.144 0.000 0.804 122 L CB 1.456 43.614 42.059 0.165 0.000 1.195 122 L HN 0.688 nan 8.230 nan 0.000 0.428 123 T N 0.595 115.244 114.554 0.158 0.000 3.155 123 T HA 0.512 4.862 4.350 -0.000 0.000 0.384 123 T C -0.227 174.675 174.700 0.337 0.000 1.351 123 T CA -0.702 61.565 62.100 0.278 0.000 1.198 123 T CB 0.511 69.455 68.868 0.126 0.000 1.106 123 T HN 0.308 nan 8.240 nan 0.000 0.564 124 V N 1.424 121.485 119.914 0.245 0.000 3.211 124 V HA 0.607 4.727 4.120 -0.000 0.000 0.319 124 V C 1.094 177.108 176.094 -0.133 0.000 1.096 124 V CA -1.169 61.178 62.300 0.078 0.000 1.029 124 V CB 1.105 32.963 31.823 0.059 0.000 1.137 124 V HN 0.651 nan 8.190 nan 0.000 0.453 125 L N 0.758 121.904 121.223 -0.128 0.000 2.463 125 L HA 0.340 4.680 4.340 -0.000 0.000 0.219 125 L C 0.429 177.206 176.870 -0.155 0.000 1.088 125 L CA 0.619 55.332 54.840 -0.212 0.000 0.849 125 L CB -0.401 41.582 42.059 -0.127 0.000 1.012 125 L HN 1.037 nan 8.230 nan 0.000 0.468 126 N N -3.763 114.890 118.700 -0.079 0.000 2.927 126 N HA 0.076 4.816 4.740 -0.000 0.000 0.248 126 N C 0.216 175.729 175.510 0.005 0.000 1.443 126 N CA -0.650 52.377 53.050 -0.039 0.000 0.870 126 N CB 0.700 39.166 38.487 -0.036 0.000 1.444 126 N HN -0.338 nan 8.380 nan 0.000 0.519 127 E N 0.425 120.640 120.200 0.024 0.000 2.065 127 E HA -0.221 4.128 4.350 -0.000 0.000 0.201 127 E C 0.799 177.424 176.600 0.042 0.000 1.016 127 E CA 1.829 58.255 56.400 0.044 0.000 0.818 127 E CB -0.281 29.441 29.700 0.037 0.000 0.749 127 E HN 0.728 nan 8.360 nan 0.000 0.453 128 E N 0.614 120.829 120.200 0.026 0.000 2.114 128 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 128 E C 2.207 178.838 176.600 0.052 0.000 1.008 128 E CA 1.599 58.017 56.400 0.030 0.000 0.810 128 E CB -0.250 29.448 29.700 -0.003 0.000 0.739 128 E HN 0.381 nan 8.360 nan 0.000 0.456 129 Q N -0.344 119.476 119.800 0.033 0.000 2.124 129 Q HA -0.090 4.249 4.340 -0.000 0.000 0.202 129 Q C 2.244 178.303 176.000 0.098 0.000 0.977 129 Q CA 1.279 57.114 55.803 0.054 0.000 0.850 129 Q CB -0.181 28.572 28.738 0.025 0.000 0.901 129 Q HN 0.337 nan 8.270 nan 0.000 0.429 130 A N 1.037 123.905 122.820 0.080 0.000 1.873 130 A HA -0.122 4.197 4.320 -0.000 0.000 0.215 130 A C 2.103 179.733 177.584 0.076 0.000 1.186 130 A CA 0.919 53.004 52.037 0.079 0.000 0.616 130 A CB -0.651 18.404 19.000 0.092 0.000 0.823 130 A HN 0.250 nan 8.150 nan 0.000 0.442 131 L N -2.126 119.147 121.223 0.084 0.000 2.046 131 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 131 L C 2.602 179.533 176.870 0.101 0.000 1.077 131 L CA 1.847 56.731 54.840 0.073 0.000 0.747 131 L CB -0.711 41.389 42.059 0.069 0.000 0.896 131 L HN 0.563 nan 8.230 nan 0.000 0.432 132 Y N 1.164 121.468 120.300 0.006 0.000 2.207 132 Y HA -0.238 4.312 4.550 -0.000 0.000 0.287 132 Y C 2.466 178.384 175.900 0.030 0.000 1.156 132 Y CA 1.536 59.648 58.100 0.019 0.000 1.182 132 Y CB -0.120 38.356 38.460 0.027 0.000 0.979 132 Y HN 0.015 nan 8.280 nan 0.000 0.521 133 R N -0.556 119.996 120.500 0.087 0.000 2.313 133 R HA 0.197 4.537 4.340 -0.000 0.000 0.199 133 R C 1.456 177.711 176.300 -0.075 0.000 0.958 133 R CA 0.497 56.569 56.100 -0.048 0.000 1.047 133 R CB 0.011 30.151 30.300 -0.266 0.000 0.955 133 R HN 0.281 nan 8.270 nan 0.000 0.481 134 A N -0.116 122.662 122.820 -0.070 0.000 2.387 134 A HA 0.369 4.688 4.320 -0.000 0.000 0.234 134 A C 1.287 178.794 177.584 -0.129 0.000 1.253 134 A CA 0.387 52.364 52.037 -0.099 0.000 0.894 134 A CB 0.263 19.235 19.000 -0.047 0.000 0.963 134 A HN 0.338 nan 8.150 nan 0.000 0.508 135 G N -0.906 107.801 108.800 -0.155 0.000 2.175 135 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.244 135 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.244 135 G C 0.170 174.994 174.900 -0.127 0.000 0.982 135 G CA 0.302 45.295 45.100 -0.179 0.000 0.641 135 G HN 0.442 nan 8.290 nan 0.000 0.527 136 L N -0.013 121.164 121.223 -0.077 0.000 2.456 136 L HA 0.433 4.773 4.340 -0.000 0.000 0.257 136 L C 0.884 177.767 176.870 0.022 0.000 1.162 136 L CA -0.482 54.345 54.840 -0.022 0.000 0.808 136 L CB 0.351 42.415 42.059 0.007 0.000 1.136 136 L HN 0.152 nan 8.230 nan 0.000 0.466 137 N N 1.813 120.543 118.700 0.051 0.000 2.714 137 N HA -0.212 4.528 4.740 -0.000 0.000 0.252 137 N C 0.835 176.437 175.510 0.153 0.000 1.014 137 N CA 1.079 54.195 53.050 0.110 0.000 0.735 137 N CB -1.222 37.361 38.487 0.161 0.000 0.924 137 N HN 1.092 nan 8.380 nan 0.000 0.540 138 G N -2.605 106.219 108.800 0.041 0.000 2.184 138 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 138 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 138 G C 0.607 175.398 174.900 -0.181 0.000 0.975 138 G CA 0.891 46.002 45.100 0.018 0.000 0.642 138 G HN 0.923 nan 8.290 nan 0.000 0.536 139 G N -1.081 107.400 108.800 -0.531 0.000 2.557 139 G HA2 0.552 4.512 3.960 -0.000 0.000 0.292 139 G HA3 0.552 4.512 3.960 -0.000 0.000 0.292 139 G C -0.385 174.259 174.900 -0.426 0.000 1.237 139 G CA 0.033 44.439 45.100 -1.156 0.000 0.978 139 G HN 0.900 nan 8.290 nan 0.000 0.498 140 H N -0.115 118.711 119.070 -0.406 0.000 2.488 140 H HA 0.336 4.892 4.556 -0.000 0.000 0.322 140 H C 0.065 175.300 175.328 -0.156 0.000 1.078 140 H CA -0.829 55.077 56.048 -0.237 0.000 1.260 140 H CB 0.937 30.559 29.762 -0.234 0.000 1.425 140 H HN 0.335 nan 8.280 nan 0.000 0.471 141 N N 3.298 121.589 118.700 -0.682 0.000 2.431 141 N HA -0.050 4.690 4.740 -0.000 0.000 0.265 141 N C 0.071 175.123 175.510 -0.765 0.000 1.184 141 N CA 0.324 53.051 53.050 -0.539 0.000 0.943 141 N CB 0.233 38.480 38.487 -0.399 0.000 1.080 141 N HN 0.710 nan 8.380 nan 0.000 0.477 142 H N 1.785 120.417 119.070 -0.729 0.000 2.529 142 H HA 0.103 4.658 4.556 -0.000 0.000 0.277 142 H C 1.779 176.268 175.328 -1.399 0.000 0.999 142 H CA 1.061 56.564 56.048 -0.909 0.000 1.256 142 H CB 0.083 29.365 29.762 -0.800 0.000 1.402 142 H HN 0.724 nan 8.280 nan 0.000 0.566 143 G N 0.208 108.428 108.800 -0.968 0.000 2.462 143 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.220 143 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.220 143 G C 1.444 176.144 174.900 -0.334 0.000 1.121 143 G CA 0.866 45.582 45.100 -0.641 0.000 0.758 143 G HN 0.478 nan 8.290 nan 0.000 0.559 144 N N 0.646 119.136 118.700 -0.350 0.000 2.084 144 N HA -0.103 4.636 4.740 -0.000 0.000 0.190 144 N C 1.576 177.030 175.510 -0.093 0.000 1.030 144 N CA 1.089 54.034 53.050 -0.176 0.000 0.849 144 N CB -0.102 38.267 38.487 -0.198 0.000 1.012 144 N HN 0.163 nan 8.380 nan 0.000 0.423 145 D N 0.447 120.739 120.400 -0.179 0.000 2.123 145 D HA -0.157 4.482 4.640 -0.000 0.000 0.196 145 D C 1.667 178.046 176.300 0.133 0.000 0.992 145 D CA 0.884 54.868 54.000 -0.027 0.000 0.833 145 D CB -0.285 40.484 40.800 -0.051 0.000 0.954 145 D HN 0.434 nan 8.370 nan 0.000 0.455 146 W N 1.457 122.781 121.300 0.039 0.000 2.374 146 W HA 0.055 4.715 4.660 -0.000 0.000 0.288 146 W C 2.523 179.046 176.519 0.008 0.000 1.218 146 W CA 0.696 58.057 57.345 0.027 0.000 1.245 146 W CB -1.494 27.986 29.460 0.033 0.000 1.126 146 W HN 0.004 nan 8.180 nan 0.000 0.545 147 G N 0.320 109.247 108.800 0.212 0.000 2.421 147 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 147 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 147 G C 1.729 176.659 174.900 0.049 0.000 1.171 147 G CA 1.612 46.789 45.100 0.129 0.000 0.775 147 G HN 0.231 nan 8.290 nan 0.000 0.543 148 S N 1.199 116.935 115.700 0.060 0.000 2.368 148 S HA -0.002 4.468 4.470 -0.000 0.000 0.225 148 S C 2.772 177.313 174.600 -0.097 0.000 1.030 148 S CA 1.188 59.344 58.200 -0.074 0.000 0.999 148 S CB -0.394 62.882 63.200 0.126 0.000 0.844 148 S HN 0.595 nan 8.310 nan 0.000 0.459 149 A N 1.834 124.670 122.820 0.027 0.000 1.877 149 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 149 A C 2.401 179.980 177.584 -0.009 0.000 1.186 149 A CA 1.727 53.782 52.037 0.031 0.000 0.620 149 A CB -1.211 17.849 19.000 0.101 0.000 0.822 149 A HN 0.519 nan 8.150 nan 0.000 0.443 150 A N -0.534 122.288 122.820 0.004 0.000 1.908 150 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 150 A C 2.248 179.801 177.584 -0.052 0.000 1.181 150 A CA 1.994 54.022 52.037 -0.014 0.000 0.627 150 A CB -0.999 18.008 19.000 0.012 0.000 0.818 150 A HN 0.425 nan 8.150 nan 0.000 0.445 151 V N -0.195 119.651 119.914 -0.113 0.000 2.295 151 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 151 V C 2.520 178.550 176.094 -0.106 0.000 1.049 151 V CA 2.317 64.530 62.300 -0.146 0.000 1.024 151 V CB -0.725 30.890 31.823 -0.348 0.000 0.648 151 V HN 0.768 nan 8.190 nan 0.000 0.447 152 E N -0.340 119.794 120.200 -0.110 0.000 2.031 152 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 152 E C 2.311 178.889 176.600 -0.037 0.000 0.994 152 E CA 1.546 57.913 56.400 -0.054 0.000 0.800 152 E CB -0.079 29.600 29.700 -0.035 0.000 0.752 152 E HN 0.340 nan 8.360 nan 0.000 0.447 153 M N 0.019 119.597 119.600 -0.038 0.000 2.213 153 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 153 M C 2.377 178.646 176.300 -0.051 0.000 1.062 153 M CA 1.436 56.715 55.300 -0.036 0.000 1.105 153 M CB -1.356 31.226 32.600 -0.031 0.000 1.385 153 M HN 0.257 nan 8.290 nan 0.000 0.417 154 G N 0.305 109.073 108.800 -0.053 0.000 2.421 154 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 154 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 154 G C 1.715 176.547 174.900 -0.114 0.000 1.171 154 G CA 0.510 45.571 45.100 -0.066 0.000 0.775 154 G HN 0.404 nan 8.290 nan 0.000 0.543 155 L N -0.056 121.115 121.223 -0.088 0.000 2.027 155 L HA -0.007 4.333 4.340 -0.000 0.000 0.206 155 L C 2.901 179.697 176.870 -0.123 0.000 1.074 155 L CA 1.201 55.979 54.840 -0.104 0.000 0.745 155 L CB -0.292 41.785 42.059 0.031 0.000 0.898 155 L HN 0.145 nan 8.230 nan 0.000 0.433 156 K N 0.112 120.479 120.400 -0.055 0.000 2.280 156 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 156 K C 2.070 178.629 176.600 -0.067 0.000 1.047 156 K CA 1.075 57.342 56.287 -0.033 0.000 0.942 156 K CB -0.150 32.343 32.500 -0.013 0.000 0.739 156 K HN 0.285 nan 8.250 nan 0.000 0.457 157 A N 1.033 123.791 122.820 -0.104 0.000 2.016 157 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 157 A C 1.821 179.311 177.584 -0.156 0.000 1.162 157 A CA 0.818 52.793 52.037 -0.104 0.000 0.662 157 A CB -0.152 18.793 19.000 -0.091 0.000 0.812 157 A HN 0.071 nan 8.150 nan 0.000 0.450 158 L N -1.987 119.055 121.223 -0.302 0.000 2.334 158 L HA 0.159 4.499 4.340 -0.000 0.000 0.195 158 L C 1.189 177.907 176.870 -0.254 0.000 1.281 158 L CA -0.297 54.277 54.840 -0.443 0.000 1.004 158 L CB -1.280 40.131 42.059 -1.080 0.000 1.119 158 L HN 0.406 nan 8.230 nan 0.000 0.575 159 Y N 0.000 120.302 120.300 0.003 0.000 2.660 159 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 159 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 159 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758