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 3bro_1_A DATA FIRST_RESID 3 DATA SEQUENCE RDLGRLLKIA SNQXSTRFDI FAKKYDLTGT QXTIIDYLSR NKNKEVLQRD DATA SEQUENCE LESEFSIKSS TATVLLQRXE IKKLLYRKVS GKDSRQKCLK LTKKANKLET DATA SEQUENCE IILSYXDSDQ SQXTSGLNKE EVVFLEKILK RXIES 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.294 176.300 -0.010 0.000 0.893 3 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 3 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 4 D N 1.798 122.192 120.400 -0.010 0.000 2.149 4 D HA -0.145 4.495 4.640 0.000 0.000 0.198 4 D C 1.760 178.051 176.300 -0.014 0.000 0.990 4 D CA 1.130 55.124 54.000 -0.011 0.000 0.839 4 D CB 0.023 40.817 40.800 -0.009 0.000 0.948 4 D HN 0.017 nan 8.370 nan 0.000 0.460 5 L N 1.092 122.305 121.223 -0.016 0.000 1.970 5 L HA -0.094 4.247 4.340 0.000 0.000 0.212 5 L C 2.310 179.167 176.870 -0.022 0.000 1.071 5 L CA 2.390 57.217 54.840 -0.022 0.000 0.751 5 L CB -1.093 40.951 42.059 -0.025 0.000 0.889 5 L HN 0.077 nan 8.230 nan 0.000 0.432 6 G N -1.100 107.689 108.800 -0.019 0.000 2.476 6 G HA2 -0.374 3.586 3.960 0.000 0.000 0.218 6 G HA3 -0.374 3.586 3.960 0.000 0.000 0.218 6 G C 1.812 176.701 174.900 -0.017 0.000 1.164 6 G CA 1.009 46.099 45.100 -0.018 0.000 0.768 6 G HN 0.430 nan 8.290 nan 0.000 0.560 7 R N -0.180 120.312 120.500 -0.015 0.000 2.083 7 R HA 0.049 4.389 4.340 0.000 0.000 0.237 7 R C 2.636 178.927 176.300 -0.016 0.000 1.137 7 R CA 1.240 57.332 56.100 -0.014 0.000 0.951 7 R CB -0.364 29.929 30.300 -0.011 0.000 0.851 7 R HN 0.407 nan 8.270 nan 0.000 0.434 8 L N 0.310 121.522 121.223 -0.018 0.000 2.093 8 L HA -0.164 4.176 4.340 0.000 0.000 0.208 8 L C 2.387 179.242 176.870 -0.025 0.000 1.085 8 L CA 0.509 55.337 54.840 -0.020 0.000 0.755 8 L CB -0.435 41.612 42.059 -0.020 0.000 0.904 8 L HN 0.262 nan 8.230 nan 0.000 0.435 9 L N 0.418 121.625 121.223 -0.026 0.000 2.012 9 L HA -0.248 4.092 4.340 0.000 0.000 0.210 9 L C 2.603 179.456 176.870 -0.029 0.000 1.073 9 L CA 1.866 56.688 54.840 -0.030 0.000 0.748 9 L CB -0.532 41.509 42.059 -0.030 0.000 0.891 9 L HN 0.143 nan 8.230 nan 0.000 0.431 10 K N -0.482 119.904 120.400 -0.024 0.000 2.057 10 K HA -0.173 4.147 4.320 0.000 0.000 0.207 10 K C 2.109 178.693 176.600 -0.026 0.000 1.049 10 K CA 1.931 58.204 56.287 -0.023 0.000 0.931 10 K CB -0.240 32.249 32.500 -0.017 0.000 0.714 10 K HN 0.402 nan 8.250 nan 0.000 0.440 11 I N 0.993 121.549 120.570 -0.024 0.000 2.179 11 I HA -0.267 3.903 4.170 0.000 0.000 0.242 11 I C 2.507 178.603 176.117 -0.034 0.000 1.088 11 I CA 1.317 62.602 61.300 -0.025 0.000 1.357 11 I CB -0.370 37.618 38.000 -0.020 0.000 1.051 11 I HN 0.252 nan 8.210 nan 0.000 0.409 12 A N -0.369 122.429 122.820 -0.037 0.000 1.902 12 A HA -0.244 4.076 4.320 0.000 0.000 0.217 12 A C 2.490 180.033 177.584 -0.069 0.000 1.181 12 A CA 2.240 54.249 52.037 -0.048 0.000 0.623 12 A CB -0.832 18.143 19.000 -0.042 0.000 0.818 12 A HN 0.407 nan 8.150 nan 0.000 0.443 13 S N -0.044 115.618 115.700 -0.063 0.000 2.368 13 S HA -0.166 4.304 4.470 0.000 0.000 0.224 13 S C 1.911 176.456 174.600 -0.092 0.000 1.029 13 S CA 1.581 59.734 58.200 -0.079 0.000 0.988 13 S CB -0.522 62.647 63.200 -0.051 0.000 0.838 13 S HN 0.641 nan 8.310 nan 0.000 0.462 14 N N 1.238 119.900 118.700 -0.063 0.000 2.216 14 N HA 0.042 4.782 4.740 0.000 0.000 0.183 14 N C 0.998 176.470 175.510 -0.063 0.000 1.017 14 N CA 0.487 53.505 53.050 -0.054 0.000 0.861 14 N CB -0.464 38.005 38.487 -0.031 0.000 0.986 14 N HN 0.615 nan 8.380 nan 0.000 0.428 18 T N 3.121 117.658 114.554 -0.028 0.000 2.674 18 T HA 0.021 4.371 4.350 0.000 0.000 0.265 18 T C 1.866 176.621 174.700 0.092 0.000 1.039 18 T CA 1.703 63.821 62.100 0.031 0.000 1.150 18 T CB -0.332 68.545 68.868 0.015 0.000 0.864 18 T HN 0.415 nan 8.240 nan 0.000 0.427 19 R N 0.025 120.586 120.500 0.101 0.000 2.081 19 R HA -0.027 4.313 4.340 0.000 0.000 0.235 19 R C 2.289 178.838 176.300 0.415 0.000 1.131 19 R CA 1.182 57.423 56.100 0.235 0.000 0.960 19 R CB -0.431 30.027 30.300 0.264 0.000 0.856 19 R HN 0.310 nan 8.270 nan 0.000 0.436 20 F N 1.528 121.594 119.950 0.193 0.000 2.134 20 F HA -0.162 4.365 4.527 0.000 0.000 0.299 20 F C 2.038 177.914 175.800 0.126 0.000 1.097 20 F CA 0.933 59.055 58.000 0.202 0.000 1.264 20 F CB -0.775 38.341 39.000 0.193 0.000 1.001 20 F HN -0.028 nan 8.300 nan 0.000 0.479 21 D N 0.147 120.719 120.400 0.287 0.000 2.144 21 D HA -0.121 4.519 4.640 0.000 0.000 0.200 21 D C 2.519 178.878 176.300 0.098 0.000 0.978 21 D CA 0.920 55.011 54.000 0.152 0.000 0.833 21 D CB -0.329 40.533 40.800 0.104 0.000 0.961 21 D HN 0.222 nan 8.370 nan 0.000 0.470 22 I N 0.180 120.821 120.570 0.119 0.000 2.179 22 I HA -0.257 3.914 4.170 0.000 0.000 0.242 22 I C 2.227 178.379 176.117 0.060 0.000 1.088 22 I CA 0.723 62.072 61.300 0.081 0.000 1.357 22 I CB -0.214 37.846 38.000 0.101 0.000 1.051 22 I HN -0.072 nan 8.210 nan 0.000 0.409 23 F N 1.785 121.685 119.950 -0.082 0.000 2.102 23 F HA -0.225 4.302 4.527 0.000 0.000 0.298 23 F C 2.405 178.148 175.800 -0.097 0.000 1.105 23 F CA 1.540 59.410 58.000 -0.217 0.000 1.239 23 F CB -0.398 38.139 39.000 -0.773 0.000 0.991 23 F HN -0.005 nan 8.300 nan 0.000 0.474 24 A N 0.086 122.793 122.820 -0.188 0.000 1.929 24 A HA -0.175 4.145 4.320 0.000 0.000 0.216 24 A C 2.256 179.743 177.584 -0.162 0.000 1.176 24 A CA 1.529 53.445 52.037 -0.201 0.000 0.628 24 A CB -0.829 18.172 19.000 0.002 0.000 0.816 24 A HN 0.473 nan 8.150 nan 0.000 0.444 25 K N 0.367 120.692 120.400 -0.124 0.000 2.211 25 K HA -0.167 4.153 4.320 0.000 0.000 0.204 25 K C 1.675 178.154 176.600 -0.202 0.000 1.047 25 K CA 1.610 57.827 56.287 -0.116 0.000 0.935 25 K CB -0.140 32.316 32.500 -0.073 0.000 0.728 25 K HN 0.501 nan 8.250 nan 0.000 0.452 26 K N -0.667 119.532 120.400 -0.334 0.000 2.280 26 K HA -0.152 4.168 4.320 0.000 0.000 0.202 26 K C 0.613 176.765 176.600 -0.748 0.000 1.047 26 K CA 1.125 57.087 56.287 -0.542 0.000 0.942 26 K CB 0.016 32.080 32.500 -0.727 0.000 0.739 26 K HN 0.263 nan 8.250 nan 0.000 0.457 27 Y N 0.396 120.532 120.300 -0.274 0.000 2.681 27 Y HA 0.101 4.651 4.550 0.000 0.000 0.267 27 Y C -0.274 175.541 175.900 -0.141 0.000 1.166 27 Y CA -0.805 57.171 58.100 -0.207 0.000 1.209 27 Y CB 0.217 38.520 38.460 -0.261 0.000 1.161 27 Y HN 0.044 nan 8.280 nan 0.000 0.534 28 D N 0.644 121.008 120.400 -0.059 0.000 2.800 28 D HA -0.193 4.447 4.640 0.000 0.000 0.232 28 D C -1.029 175.261 176.300 -0.016 0.000 1.137 28 D CA 0.711 54.688 54.000 -0.038 0.000 0.718 28 D CB -1.087 39.697 40.800 -0.026 0.000 1.084 28 D HN 0.344 nan 8.370 nan 0.000 0.432 29 L N -0.435 120.776 121.223 -0.019 0.000 2.323 29 L HA 0.603 4.943 4.340 0.000 0.000 0.265 29 L C 1.118 177.984 176.870 -0.007 0.000 1.012 29 L CA -0.656 54.178 54.840 -0.009 0.000 0.820 29 L CB 1.939 43.995 42.059 -0.005 0.000 1.334 29 L HN 0.120 nan 8.230 nan 0.000 0.427 30 T N -2.230 112.328 114.554 0.007 0.000 2.899 30 T HA 0.255 4.605 4.350 0.000 0.000 0.284 30 T C 1.242 175.974 174.700 0.055 0.000 1.004 30 T CA -0.048 62.068 62.100 0.027 0.000 1.043 30 T CB 1.579 70.461 68.868 0.023 0.000 1.013 30 T HN 0.714 nan 8.240 nan 0.000 0.518 31 G N 0.935 109.799 108.800 0.106 0.000 2.476 31 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 31 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 31 G C 1.458 176.453 174.900 0.159 0.000 1.164 31 G CA 1.322 46.537 45.100 0.193 0.000 0.768 31 G HN 0.796 nan 8.290 nan 0.000 0.560 32 T N 0.950 115.570 114.554 0.110 0.000 2.746 32 T HA -0.034 4.316 4.350 0.000 0.000 0.267 32 T C 1.561 176.249 174.700 -0.021 0.000 1.039 32 T CA 0.914 63.041 62.100 0.047 0.000 1.142 32 T CB -0.143 68.727 68.868 0.004 0.000 0.866 32 T HN 0.431 nan 8.240 nan 0.000 0.444 36 I N 2.139 122.679 120.570 -0.049 0.000 2.286 36 I HA 0.191 4.361 4.170 0.000 0.000 0.245 36 I C 2.494 178.674 176.117 0.106 0.000 1.104 36 I CA 0.898 62.178 61.300 -0.033 0.000 1.397 36 I CB -1.081 36.835 38.000 -0.139 0.000 1.072 36 I HN 0.358 nan 8.210 nan 0.000 0.417 37 I N 1.146 121.748 120.570 0.053 0.000 2.163 37 I HA -0.351 3.819 4.170 0.000 0.000 0.243 37 I C 2.350 178.508 176.117 0.068 0.000 1.085 37 I CA 1.990 63.318 61.300 0.047 0.000 1.347 37 I CB -0.473 37.538 38.000 0.018 0.000 1.044 37 I HN 0.238 nan 8.210 nan 0.000 0.408 38 D N 0.219 120.673 120.400 0.091 0.000 2.104 38 D HA -0.307 4.333 4.640 0.000 0.000 0.194 38 D C 2.181 178.571 176.300 0.150 0.000 0.994 38 D CA 1.571 55.630 54.000 0.098 0.000 0.830 38 D CB -0.219 40.635 40.800 0.090 0.000 0.959 38 D HN 0.382 nan 8.370 nan 0.000 0.452 39 Y N 0.749 121.121 120.300 0.119 0.000 2.114 39 Y HA -0.123 4.427 4.550 0.000 0.000 0.284 39 Y C 1.977 177.931 175.900 0.090 0.000 1.143 39 Y CA 1.592 59.784 58.100 0.153 0.000 1.135 39 Y CB -0.486 38.185 38.460 0.350 0.000 0.980 39 Y HN 0.048 nan 8.280 nan 0.000 0.499 40 L N -0.742 120.430 121.223 -0.086 0.000 2.083 40 L HA -0.218 4.122 4.340 0.000 0.000 0.209 40 L C 2.833 179.615 176.870 -0.147 0.000 1.083 40 L CA 1.608 56.328 54.840 -0.198 0.000 0.752 40 L CB -0.890 41.141 42.059 -0.046 0.000 0.899 40 L HN 0.269 nan 8.230 nan 0.000 0.433 41 S N 0.128 115.789 115.700 -0.066 0.000 2.383 41 S HA -0.172 4.298 4.470 0.000 0.000 0.229 41 S C 2.028 176.588 174.600 -0.066 0.000 1.030 41 S CA 1.261 59.432 58.200 -0.049 0.000 1.002 41 S CB -0.101 63.089 63.200 -0.017 0.000 0.829 41 S HN 0.373 nan 8.310 nan 0.000 0.467 42 R N 0.644 121.096 120.500 -0.080 0.000 2.299 42 R HA 0.246 4.586 4.340 0.000 0.000 0.197 42 R C 0.368 176.596 176.300 -0.120 0.000 0.971 42 R CA 0.482 56.538 56.100 -0.073 0.000 1.030 42 R CB 0.020 30.302 30.300 -0.029 0.000 0.932 42 R HN 0.351 nan 8.270 nan 0.000 0.477 43 N N 0.284 118.866 118.700 -0.197 0.000 2.451 43 N HA 0.081 4.821 4.740 0.000 0.000 0.271 43 N C -0.059 175.353 175.510 -0.165 0.000 1.410 43 N CA -0.006 52.913 53.050 -0.220 0.000 0.884 43 N CB 1.018 39.256 38.487 -0.415 0.000 1.332 43 N HN 0.081 nan 8.380 nan 0.000 0.498 44 K N 0.356 120.688 120.400 -0.114 0.000 2.362 44 K HA 0.077 4.397 4.320 0.000 0.000 0.200 44 K C 0.611 177.175 176.600 -0.060 0.000 1.046 44 K CA 0.665 56.904 56.287 -0.081 0.000 0.952 44 K CB 0.165 32.632 32.500 -0.056 0.000 0.753 44 K HN 0.101 nan 8.250 nan 0.000 0.466 45 N N 1.918 120.584 118.700 -0.056 0.000 2.362 45 N HA -0.015 4.725 4.740 0.000 0.000 0.211 45 N C -0.518 174.970 175.510 -0.037 0.000 1.170 45 N CA 0.422 53.449 53.050 -0.039 0.000 0.828 45 N CB 0.241 38.710 38.487 -0.030 0.000 1.034 45 N HN 0.361 nan 8.380 nan 0.000 0.475 46 K N -0.826 119.545 120.400 -0.049 0.000 2.509 46 K HA 0.397 4.717 4.320 0.000 0.000 0.266 46 K C -1.047 175.528 176.600 -0.042 0.000 0.987 46 K CA -0.776 55.489 56.287 -0.037 0.000 0.868 46 K CB 1.837 34.319 32.500 -0.029 0.000 1.421 46 K HN -0.195 nan 8.250 nan 0.000 0.444 47 E N 1.245 121.430 120.200 -0.026 0.000 2.229 47 E HA 0.230 4.580 4.350 0.000 0.000 0.283 47 E C -0.841 175.754 176.600 -0.008 0.000 1.030 47 E CA -0.884 55.501 56.400 -0.025 0.000 0.836 47 E CB 1.776 31.466 29.700 -0.017 0.000 1.068 47 E HN 0.247 nan 8.360 nan 0.000 0.401 48 V N 5.576 125.485 119.914 -0.009 0.000 2.313 48 V HA 0.231 4.351 4.120 0.000 0.000 0.278 48 V C 0.132 176.250 176.094 0.039 0.000 1.017 48 V CA -0.553 61.772 62.300 0.041 0.000 0.823 48 V CB 0.453 32.311 31.823 0.057 0.000 1.010 48 V HN 0.545 nan 8.190 nan 0.000 0.443 49 L N 2.922 124.173 121.223 0.048 0.000 2.439 49 L HA 0.328 4.668 4.340 0.000 0.000 0.259 49 L C 1.806 178.709 176.870 0.054 0.000 1.129 49 L CA -0.222 54.640 54.840 0.035 0.000 0.803 49 L CB 0.717 42.794 42.059 0.029 0.000 1.161 49 L HN 0.659 nan 8.230 nan 0.000 0.462 50 Q N 1.137 120.959 119.800 0.037 0.000 2.112 50 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 50 Q C 2.119 178.146 176.000 0.045 0.000 0.987 50 Q CA 2.497 58.323 55.803 0.038 0.000 0.858 50 Q CB -0.001 28.749 28.738 0.020 0.000 0.905 50 Q HN 0.644 nan 8.270 nan 0.000 0.420 51 R N -0.246 120.278 120.500 0.039 0.000 2.120 51 R HA -0.140 4.200 4.340 0.000 0.000 0.234 51 R C 1.299 177.630 176.300 0.051 0.000 1.123 51 R CA 1.636 57.759 56.100 0.038 0.000 0.975 51 R CB -0.335 29.982 30.300 0.028 0.000 0.866 51 R HN 0.276 nan 8.270 nan 0.000 0.446 52 D N 1.360 121.802 120.400 0.069 0.000 2.097 52 D HA -0.130 4.510 4.640 0.000 0.000 0.197 52 D C 2.023 178.394 176.300 0.119 0.000 0.984 52 D CA 0.790 54.847 54.000 0.095 0.000 0.826 52 D CB -0.203 40.670 40.800 0.121 0.000 0.973 52 D HN 0.121 nan 8.370 nan 0.000 0.460 53 L N 1.600 122.910 121.223 0.146 0.000 2.012 53 L HA -0.182 4.159 4.340 0.000 0.000 0.210 53 L C 2.016 178.969 176.870 0.138 0.000 1.073 53 L CA 1.780 56.710 54.840 0.149 0.000 0.748 53 L CB -0.743 41.392 42.059 0.128 0.000 0.891 53 L HN 0.039 nan 8.230 nan 0.000 0.431 54 E N -0.747 119.503 120.200 0.084 0.000 2.097 54 E HA -0.213 4.137 4.350 0.000 0.000 0.196 54 E C 2.188 178.824 176.600 0.059 0.000 1.000 54 E CA 1.716 58.157 56.400 0.068 0.000 0.804 54 E CB -0.037 29.687 29.700 0.041 0.000 0.740 54 E HN 0.408 nan 8.360 nan 0.000 0.454 55 S N 0.281 116.004 115.700 0.038 0.000 2.402 55 S HA -0.157 4.313 4.470 0.000 0.000 0.229 55 S C 1.888 176.465 174.600 -0.038 0.000 1.021 55 S CA 1.116 59.321 58.200 0.008 0.000 0.974 55 S CB -0.058 63.148 63.200 0.011 0.000 0.800 55 S HN 0.193 nan 8.310 nan 0.000 0.484 56 E N 0.656 120.811 120.200 -0.075 0.000 2.112 56 E HA 0.028 4.379 4.350 0.000 0.000 0.190 56 E C 0.964 177.287 176.600 -0.462 0.000 0.979 56 E CA 1.145 57.381 56.400 -0.274 0.000 0.814 56 E CB -0.197 29.261 29.700 -0.404 0.000 0.762 56 E HN 0.538 nan 8.360 nan 0.000 0.460 57 F N 0.073 119.927 119.950 -0.160 0.000 2.727 57 F HA 0.275 4.802 4.527 0.000 0.000 0.302 57 F C 0.906 176.668 175.800 -0.063 0.000 1.097 57 F CA 0.495 58.427 58.000 -0.114 0.000 1.330 57 F CB 0.256 39.180 39.000 -0.128 0.000 1.084 57 F HN -0.145 nan 8.300 nan 0.000 0.578 58 S N 1.619 117.357 115.700 0.063 0.000 3.628 58 S HA -0.216 4.254 4.470 0.000 0.000 0.373 58 S C -0.046 174.588 174.600 0.057 0.000 0.968 58 S CA 0.428 58.651 58.200 0.039 0.000 1.215 58 S CB -1.945 61.260 63.200 0.009 0.000 0.912 58 S HN 0.431 nan 8.310 nan 0.000 0.495 59 I N -1.718 118.894 120.570 0.070 0.000 2.603 59 I HA 0.614 4.784 4.170 0.000 0.000 0.300 59 I C 0.380 176.515 176.117 0.030 0.000 1.017 59 I CA -1.425 59.904 61.300 0.049 0.000 1.098 59 I CB 1.307 39.334 38.000 0.046 0.000 1.279 59 I HN 0.000 nan 8.210 nan 0.000 0.437 60 K N 2.889 123.300 120.400 0.019 0.000 2.469 60 K HA 0.068 4.388 4.320 0.000 0.000 0.274 60 K C 1.123 177.729 176.600 0.011 0.000 0.983 60 K CA 0.065 56.360 56.287 0.013 0.000 0.974 60 K CB 0.731 33.237 32.500 0.009 0.000 0.913 60 K HN 0.716 nan 8.250 nan 0.000 0.493 61 S N 1.083 116.789 115.700 0.010 0.000 2.365 61 S HA -0.218 4.252 4.470 0.000 0.000 0.225 61 S C 2.081 176.684 174.600 0.004 0.000 1.039 61 S CA 1.983 60.188 58.200 0.008 0.000 1.033 61 S CB -0.252 62.953 63.200 0.009 0.000 0.887 61 S HN 0.832 nan 8.310 nan 0.000 0.447 62 S N 1.418 117.121 115.700 0.004 0.000 2.356 62 S HA -0.156 4.314 4.470 0.000 0.000 0.223 62 S C 1.923 176.522 174.600 -0.002 0.000 1.032 62 S CA 1.752 59.953 58.200 0.001 0.000 1.005 62 S CB -1.308 61.893 63.200 0.002 0.000 0.867 62 S HN 0.479 nan 8.310 nan 0.000 0.449 63 T N 2.921 117.474 114.554 -0.002 0.000 2.665 63 T HA -0.037 4.314 4.350 0.000 0.000 0.268 63 T C 2.227 176.917 174.700 -0.016 0.000 1.035 63 T CA 1.682 63.778 62.100 -0.007 0.000 1.151 63 T CB -1.010 67.856 68.868 -0.003 0.000 0.862 63 T HN 0.671 nan 8.240 nan 0.000 0.438 64 A N 1.272 124.084 122.820 -0.014 0.000 1.877 64 A HA -0.139 4.181 4.320 0.000 0.000 0.216 64 A C 2.589 180.162 177.584 -0.018 0.000 1.186 64 A CA 2.178 54.202 52.037 -0.022 0.000 0.620 64 A CB -1.360 17.634 19.000 -0.009 0.000 0.822 64 A HN 0.479 nan 8.150 nan 0.000 0.443 65 T N -0.221 114.328 114.554 -0.008 0.000 2.635 65 T HA -0.157 4.193 4.350 0.000 0.000 0.267 65 T C 1.893 176.589 174.700 -0.007 0.000 1.040 65 T CA 1.797 63.894 62.100 -0.005 0.000 1.156 65 T CB -0.522 68.346 68.868 -0.001 0.000 0.863 65 T HN 0.162 nan 8.240 nan 0.000 0.430 66 V N 1.276 121.185 119.914 -0.009 0.000 2.295 66 V HA -0.121 3.999 4.120 0.000 0.000 0.246 66 V C 2.514 178.600 176.094 -0.014 0.000 1.049 66 V CA 1.424 63.719 62.300 -0.009 0.000 1.024 66 V CB -0.698 31.120 31.823 -0.007 0.000 0.648 66 V HN 0.407 nan 8.190 nan 0.000 0.447 67 L N -0.796 120.413 121.223 -0.023 0.000 1.990 67 L HA -0.247 4.093 4.340 0.000 0.000 0.213 67 L C 2.404 179.256 176.870 -0.030 0.000 1.072 67 L CA 1.867 56.685 54.840 -0.035 0.000 0.755 67 L CB -0.389 41.633 42.059 -0.063 0.000 0.889 67 L HN 0.310 nan 8.230 nan 0.000 0.432 68 L N -1.315 119.892 121.223 -0.027 0.000 2.109 68 L HA -0.213 4.127 4.340 0.000 0.000 0.207 68 L C 2.633 179.500 176.870 -0.005 0.000 1.086 68 L CA 1.019 55.849 54.840 -0.017 0.000 0.760 68 L CB -0.467 41.584 42.059 -0.014 0.000 0.910 68 L HN 0.326 nan 8.230 nan 0.000 0.437 69 Q N -0.235 119.563 119.800 -0.003 0.000 2.061 69 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 69 Q C 1.291 177.293 176.000 0.003 0.000 0.984 69 Q CA 0.989 56.793 55.803 0.002 0.000 0.846 69 Q CB -0.086 28.653 28.738 0.002 0.000 0.902 69 Q HN 0.223 nan 8.270 nan 0.000 0.421 73 I N 1.895 122.476 120.570 0.017 0.000 2.286 73 I HA -0.202 3.968 4.170 0.000 0.000 0.248 73 I C 1.804 177.927 176.117 0.011 0.000 1.115 73 I CA 1.259 62.567 61.300 0.012 0.000 1.392 73 I CB -0.079 37.925 38.000 0.007 0.000 1.065 73 I HN -0.045 nan 8.210 nan 0.000 0.418 74 K N 1.081 121.487 120.400 0.011 0.000 2.525 74 K HA 0.023 4.343 4.320 0.000 0.000 0.192 74 K C 0.080 176.689 176.600 0.015 0.000 1.029 74 K CA 0.146 56.438 56.287 0.010 0.000 1.029 74 K CB 0.055 32.559 32.500 0.007 0.000 0.814 74 K HN 0.170 nan 8.250 nan 0.000 0.503 75 K N 0.194 120.607 120.400 0.023 0.000 3.117 75 K HA -0.189 4.131 4.320 0.000 0.000 0.269 75 K C 0.350 176.975 176.600 0.042 0.000 1.098 75 K CA 0.229 56.534 56.287 0.030 0.000 0.785 75 K CB -1.684 30.825 32.500 0.015 0.000 1.242 75 K HN 0.217 nan 8.250 nan 0.000 0.491 76 L N -0.511 120.739 121.223 0.045 0.000 2.515 76 L HA 0.272 4.612 4.340 0.000 0.000 0.223 76 L C 0.747 177.658 176.870 0.068 0.000 1.079 76 L CA 0.121 54.988 54.840 0.045 0.000 0.857 76 L CB 0.419 42.492 42.059 0.024 0.000 1.050 76 L HN 0.290 nan 8.230 nan 0.000 0.476 77 L N -0.192 121.083 121.223 0.088 0.000 2.472 77 L HA 0.440 4.780 4.340 0.000 0.000 0.260 77 L C -1.502 175.468 176.870 0.167 0.000 0.963 77 L CA -0.831 54.058 54.840 0.081 0.000 0.829 77 L CB 2.092 44.168 42.059 0.027 0.000 1.348 77 L HN -0.004 nan 8.230 nan 0.000 0.408 78 Y N 1.784 122.085 120.300 0.003 0.000 2.665 78 Y HA 0.792 5.342 4.550 0.000 0.000 0.336 78 Y C -1.187 174.717 175.900 0.005 0.000 1.085 78 Y CA -1.412 56.690 58.100 0.003 0.000 1.096 78 Y CB 1.291 39.751 38.460 0.001 0.000 1.301 78 Y HN 0.511 nan 8.280 nan 0.000 0.493 79 R N 1.196 121.706 120.500 0.018 0.000 2.778 79 R HA 0.642 4.982 4.340 0.000 0.000 0.277 79 R C -1.322 174.980 176.300 0.002 0.000 0.977 79 R CA -1.186 54.872 56.100 -0.069 0.000 0.950 79 R CB 2.209 32.511 30.300 0.002 0.000 1.165 79 R HN 0.886 nan 8.270 nan 0.000 0.474 80 K N -0.585 119.782 120.400 -0.054 0.000 2.536 80 K HA 0.334 4.654 4.320 0.000 0.000 0.269 80 K C -0.992 175.607 176.600 -0.001 0.000 0.965 80 K CA -0.960 55.337 56.287 0.016 0.000 0.860 80 K CB 1.510 34.043 32.500 0.054 0.000 1.423 80 K HN 0.170 nan 8.250 nan 0.000 0.438 81 V N 2.370 122.294 119.914 0.016 0.000 2.617 81 V HA -0.017 4.103 4.120 0.000 0.000 0.304 81 V C 0.586 176.681 176.094 0.002 0.000 1.040 81 V CA 0.249 62.555 62.300 0.010 0.000 1.149 81 V CB 0.662 32.494 31.823 0.015 0.000 0.914 81 V HN 0.892 nan 8.190 nan 0.000 0.487 82 S N 3.961 119.660 115.700 -0.002 0.000 2.632 82 S HA 0.458 4.929 4.470 0.000 0.000 0.271 82 S C 1.236 175.837 174.600 0.000 0.000 1.260 82 S CA -0.072 58.125 58.200 -0.005 0.000 1.010 82 S CB 1.651 64.848 63.200 -0.005 0.000 0.965 82 S HN 0.929 nan 8.310 nan 0.000 0.534 83 G N 1.618 110.417 108.800 -0.001 0.000 2.426 83 G HA2 -0.098 3.862 3.960 0.000 0.000 0.214 83 G HA3 -0.098 3.862 3.960 0.000 0.000 0.214 83 G C 1.331 176.232 174.900 0.002 0.000 1.156 83 G CA 0.568 45.669 45.100 0.001 0.000 0.802 83 G HN 0.888 nan 8.290 nan 0.000 0.534 84 K N -0.606 119.795 120.400 0.001 0.000 2.217 84 K HA -0.012 4.308 4.320 0.000 0.000 0.202 84 K C -0.160 176.442 176.600 0.004 0.000 1.051 84 K CA 1.185 57.474 56.287 0.003 0.000 0.952 84 K CB 0.305 32.807 32.500 0.004 0.000 0.736 84 K HN 0.125 nan 8.250 nan 0.000 0.453 85 D N 0.933 121.336 120.400 0.004 0.000 2.337 85 D HA 0.040 4.680 4.640 0.000 0.000 0.238 85 D C 0.311 176.614 176.300 0.005 0.000 1.331 85 D CA -0.228 53.775 54.000 0.006 0.000 0.967 85 D CB 1.530 42.334 40.800 0.007 0.000 1.382 85 D HN 0.144 nan 8.370 nan 0.000 0.549 86 S N 2.850 118.553 115.700 0.005 0.000 2.440 86 S HA -0.212 4.258 4.470 0.000 0.000 0.240 86 S C 1.540 176.144 174.600 0.007 0.000 1.014 86 S CA 0.739 58.943 58.200 0.006 0.000 0.980 86 S CB -0.108 63.095 63.200 0.006 0.000 0.775 86 S HN 0.479 nan 8.310 nan 0.000 0.499 87 R N 0.694 121.198 120.500 0.007 0.000 2.307 87 R HA 0.234 4.574 4.340 0.000 0.000 0.199 87 R C 0.294 176.598 176.300 0.007 0.000 1.000 87 R CA 0.519 56.623 56.100 0.007 0.000 1.023 87 R CB 0.046 30.350 30.300 0.007 0.000 0.908 87 R HN 0.499 nan 8.270 nan 0.000 0.473 88 Q N 0.392 120.196 119.800 0.007 0.000 2.413 88 Q HA 0.351 4.691 4.340 0.000 0.000 0.276 88 Q C -0.948 175.054 176.000 0.003 0.000 1.099 88 Q CA -0.598 55.209 55.803 0.006 0.000 0.814 88 Q CB 2.572 31.314 28.738 0.008 0.000 1.379 88 Q HN -0.039 nan 8.270 nan 0.000 0.436 89 K N 0.681 121.081 120.400 0.001 0.000 2.138 89 K HA 0.460 4.780 4.320 0.000 0.000 0.263 89 K C 0.056 176.645 176.600 -0.019 0.000 0.965 89 K CA -0.496 55.786 56.287 -0.008 0.000 0.868 89 K CB 1.028 33.525 32.500 -0.004 0.000 1.083 89 K HN 0.771 nan 8.250 nan 0.000 0.443 90 C N 1.209 120.487 119.300 -0.037 0.000 2.382 90 C HA 0.597 5.057 4.460 0.000 0.000 0.363 90 C C 0.088 175.015 174.990 -0.105 0.000 1.213 90 C CA -1.240 57.746 59.018 -0.053 0.000 2.363 90 C CB -0.538 27.172 27.740 -0.051 0.000 2.397 90 C HN 0.663 nan 8.230 nan 0.000 0.573 91 L N 2.484 123.647 121.223 -0.100 0.000 2.289 91 L HA 0.548 4.888 4.340 0.000 0.000 0.285 91 L C 0.122 176.869 176.870 -0.206 0.000 1.049 91 L CA -0.104 54.654 54.840 -0.135 0.000 0.804 91 L CB 0.819 42.848 42.059 -0.050 0.000 1.195 91 L HN 0.656 nan 8.230 nan 0.000 0.428 92 K N 4.420 124.603 120.400 -0.362 0.000 2.378 92 K HA 0.553 4.873 4.320 0.000 0.000 0.252 92 K C -0.771 175.688 176.600 -0.234 0.000 0.931 92 K CA -0.658 55.367 56.287 -0.437 0.000 0.794 92 K CB 2.581 34.430 32.500 -1.084 0.000 1.181 92 K HN 0.453 nan 8.250 nan 0.000 0.425 93 L N 2.284 123.471 121.223 -0.059 0.000 2.416 93 L HA 0.175 4.515 4.340 0.000 0.000 0.272 93 L C 1.307 178.291 176.870 0.190 0.000 1.161 93 L CA -0.245 54.625 54.840 0.050 0.000 0.845 93 L CB 0.469 42.544 42.059 0.027 0.000 1.119 93 L HN 0.736 nan 8.230 nan 0.000 0.464 94 T N -0.848 113.822 114.554 0.193 0.000 2.754 94 T HA 0.168 4.518 4.350 0.000 0.000 0.286 94 T C 1.120 175.869 174.700 0.083 0.000 0.997 94 T CA -0.799 61.401 62.100 0.167 0.000 0.982 94 T CB 1.049 69.983 68.868 0.110 0.000 1.027 94 T HN 0.441 nan 8.240 nan 0.000 0.529 95 K N 0.379 120.803 120.400 0.041 0.000 2.097 95 K HA -0.098 4.222 4.320 0.000 0.000 0.206 95 K C 2.172 178.783 176.600 0.018 0.000 1.049 95 K CA 1.354 57.654 56.287 0.022 0.000 0.933 95 K CB -0.464 32.037 32.500 0.002 0.000 0.717 95 K HN 0.746 nan 8.250 nan 0.000 0.442 96 K N 0.963 121.374 120.400 0.019 0.000 2.032 96 K HA -0.146 4.174 4.320 0.000 0.000 0.209 96 K C 2.091 178.701 176.600 0.016 0.000 1.048 96 K CA 1.539 57.836 56.287 0.017 0.000 0.927 96 K CB -0.117 32.394 32.500 0.017 0.000 0.712 96 K HN 0.085 nan 8.250 nan 0.000 0.441 97 A N 1.122 123.956 122.820 0.023 0.000 1.930 97 A HA -0.166 4.154 4.320 0.000 0.000 0.217 97 A C 1.681 179.268 177.584 0.004 0.000 1.175 97 A CA 1.803 53.849 52.037 0.014 0.000 0.627 97 A CB -0.808 18.207 19.000 0.024 0.000 0.815 97 A HN 0.570 nan 8.150 nan 0.000 0.443 98 N N -0.175 118.534 118.700 0.015 0.000 2.192 98 N HA -0.185 4.555 4.740 0.000 0.000 0.188 98 N C 1.485 176.993 175.510 -0.003 0.000 1.013 98 N CA 1.474 54.529 53.050 0.008 0.000 0.863 98 N CB -0.187 38.309 38.487 0.016 0.000 0.990 98 N HN 0.501 nan 8.380 nan 0.000 0.430 99 K N 0.395 120.794 120.400 -0.002 0.000 2.439 99 K HA 0.017 4.337 4.320 0.000 0.000 0.197 99 K C 1.155 177.737 176.600 -0.030 0.000 1.041 99 K CA 0.606 56.890 56.287 -0.006 0.000 0.970 99 K CB 0.166 32.669 32.500 0.006 0.000 0.773 99 K HN 0.273 nan 8.250 nan 0.000 0.479 100 L N -0.125 121.067 121.223 -0.053 0.000 2.616 100 L HA 0.078 4.418 4.340 0.000 0.000 0.229 100 L C 1.533 178.345 176.870 -0.095 0.000 1.110 100 L CA 0.100 54.865 54.840 -0.125 0.000 0.884 100 L CB 0.043 42.011 42.059 -0.151 0.000 1.115 100 L HN 0.116 nan 8.230 nan 0.000 0.481 101 E N 0.615 120.787 120.200 -0.046 0.000 2.051 101 E HA -0.196 4.154 4.350 0.000 0.000 0.192 101 E C 2.175 178.762 176.600 -0.021 0.000 0.991 101 E CA 2.020 58.404 56.400 -0.027 0.000 0.799 101 E CB -0.053 29.638 29.700 -0.015 0.000 0.748 101 E HN 0.526 nan 8.360 nan 0.000 0.449 102 T N -0.190 114.352 114.554 -0.019 0.000 2.788 102 T HA -0.128 4.222 4.350 0.000 0.000 0.268 102 T C 2.002 176.702 174.700 0.000 0.000 1.044 102 T CA 0.869 62.964 62.100 -0.007 0.000 1.139 102 T CB -0.386 68.482 68.868 -0.001 0.000 0.867 102 T HN 0.038 nan 8.240 nan 0.000 0.454 103 I N 0.667 121.230 120.570 -0.013 0.000 2.252 103 I HA -0.026 4.144 4.170 0.000 0.000 0.245 103 I C 2.525 178.699 176.117 0.095 0.000 1.102 103 I CA 1.210 62.525 61.300 0.025 0.000 1.385 103 I CB -0.300 37.645 38.000 -0.092 0.000 1.064 103 I HN 0.227 nan 8.210 nan 0.000 0.414 104 I N 0.151 120.754 120.570 0.056 0.000 2.202 104 I HA -0.273 3.897 4.170 0.000 0.000 0.242 104 I C 2.404 178.544 176.117 0.039 0.000 1.091 104 I CA 1.344 62.709 61.300 0.109 0.000 1.368 104 I CB -0.264 37.773 38.000 0.062 0.000 1.058 104 I HN 0.169 nan 8.210 nan 0.000 0.410 105 L N -0.246 120.983 121.223 0.010 0.000 2.042 105 L HA -0.254 4.086 4.340 0.000 0.000 0.210 105 L C 2.745 179.591 176.870 -0.039 0.000 1.076 105 L CA 1.416 56.248 54.840 -0.013 0.000 0.749 105 L CB -0.629 41.424 42.059 -0.010 0.000 0.893 105 L HN 0.225 nan 8.230 nan 0.000 0.432 106 S N -1.349 114.334 115.700 -0.027 0.000 2.356 106 S HA -0.192 4.278 4.470 0.000 0.000 0.223 106 S C 1.059 175.592 174.600 -0.112 0.000 1.032 106 S CA 0.492 58.665 58.200 -0.046 0.000 1.005 106 S CB -0.262 62.934 63.200 -0.006 0.000 0.867 106 S HN 0.290 nan 8.310 nan 0.000 0.449 110 S N 0.654 116.223 115.700 -0.218 0.000 2.371 110 S HA -0.144 4.326 4.470 0.000 0.000 0.224 110 S C 1.568 176.020 174.600 -0.247 0.000 1.029 110 S CA 2.167 60.241 58.200 -0.209 0.000 0.978 110 S CB -0.092 62.980 63.200 -0.213 0.000 0.833 110 S HN 0.163 nan 8.310 nan 0.000 0.466 111 D N 0.432 120.581 120.400 -0.418 0.000 2.123 111 D HA -0.134 4.506 4.640 0.000 0.000 0.196 111 D C 2.244 178.478 176.300 -0.110 0.000 0.992 111 D CA 1.274 55.096 54.000 -0.295 0.000 0.833 111 D CB -0.209 40.392 40.800 -0.333 0.000 0.954 111 D HN 0.367 nan 8.370 nan 0.000 0.455 112 Q N -0.011 119.734 119.800 -0.091 0.000 2.050 112 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 112 Q C 2.198 178.174 176.000 -0.039 0.000 0.980 112 Q CA 1.420 57.202 55.803 -0.036 0.000 0.840 112 Q CB -0.435 28.286 28.738 -0.028 0.000 0.898 112 Q HN 0.267 nan 8.270 nan 0.000 0.424 113 S N 0.082 115.748 115.700 -0.056 0.000 2.368 113 S HA -0.227 4.243 4.470 0.000 0.000 0.226 113 S C 1.154 175.734 174.600 -0.035 0.000 1.044 113 S CA 1.492 59.666 58.200 -0.043 0.000 1.062 113 S CB -0.112 63.058 63.200 -0.051 0.000 0.931 113 S HN 0.370 nan 8.310 nan 0.000 0.440 117 S N 0.898 116.594 115.700 -0.006 0.000 2.575 117 S HA 0.430 4.901 4.470 0.000 0.000 0.295 117 S C 1.876 176.476 174.600 -0.000 0.000 1.267 117 S CA 1.822 60.019 58.200 -0.004 0.000 1.074 117 S CB -0.425 62.772 63.200 -0.005 0.000 0.829 117 S HN 1.986 nan 8.310 nan 0.000 0.497 118 G N 3.528 112.329 108.800 0.001 0.000 2.225 118 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 118 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 118 G C 0.075 174.979 174.900 0.006 0.000 0.988 118 G CA 0.274 45.376 45.100 0.003 0.000 0.625 118 G HN 0.731 nan 8.290 nan 0.000 0.527 119 L N 1.156 122.384 121.223 0.008 0.000 2.371 119 L HA 0.397 4.737 4.340 0.000 0.000 0.272 119 L C 0.431 177.308 176.870 0.012 0.000 1.124 119 L CA -1.058 53.790 54.840 0.015 0.000 0.816 119 L CB 0.544 42.615 42.059 0.020 0.000 1.129 119 L HN 0.048 nan 8.230 nan 0.000 0.448 120 N N 1.648 120.357 118.700 0.015 0.000 2.503 120 N HA 0.077 4.818 4.740 0.000 0.000 0.267 120 N C 0.768 176.288 175.510 0.016 0.000 1.214 120 N CA -0.225 52.832 53.050 0.011 0.000 0.959 120 N CB 1.102 39.593 38.487 0.007 0.000 1.142 120 N HN 0.465 nan 8.380 nan 0.000 0.455 121 K N 0.954 121.360 120.400 0.011 0.000 2.059 121 K HA -0.225 4.095 4.320 0.000 0.000 0.212 121 K C 1.623 178.237 176.600 0.024 0.000 1.050 121 K CA 1.530 57.825 56.287 0.014 0.000 0.927 121 K CB 0.086 32.590 32.500 0.007 0.000 0.714 121 K HN 0.622 nan 8.250 nan 0.000 0.447 122 E N 1.049 121.261 120.200 0.019 0.000 2.150 122 E HA -0.231 4.119 4.350 0.000 0.000 0.193 122 E C 1.392 178.032 176.600 0.067 0.000 0.985 122 E CA 1.369 57.783 56.400 0.023 0.000 0.814 122 E CB -0.182 29.510 29.700 -0.013 0.000 0.752 122 E HN 0.445 nan 8.360 nan 0.000 0.466 123 E N 0.879 121.122 120.200 0.072 0.000 2.072 123 E HA -0.091 4.259 4.350 0.000 0.000 0.191 123 E C 2.367 179.047 176.600 0.134 0.000 0.985 123 E CA 1.294 57.774 56.400 0.134 0.000 0.801 123 E CB 0.013 29.769 29.700 0.093 0.000 0.750 123 E HN 0.102 nan 8.360 nan 0.000 0.452 124 V N 1.098 121.057 119.914 0.076 0.000 2.343 124 V HA -0.233 3.887 4.120 0.000 0.000 0.247 124 V C 2.361 178.491 176.094 0.060 0.000 1.051 124 V CA 1.323 63.653 62.300 0.051 0.000 1.036 124 V CB -0.401 31.438 31.823 0.028 0.000 0.654 124 V HN 0.128 nan 8.190 nan 0.000 0.451 125 V N -0.569 119.390 119.914 0.076 0.000 2.343 125 V HA -0.259 3.861 4.120 0.000 0.000 0.247 125 V C 2.213 178.391 176.094 0.140 0.000 1.051 125 V CA 2.362 64.711 62.300 0.081 0.000 1.036 125 V CB -0.771 31.092 31.823 0.067 0.000 0.654 125 V HN 0.556 nan 8.190 nan 0.000 0.451 126 F N 0.585 120.529 119.950 -0.009 0.000 2.095 126 F HA -0.172 4.355 4.527 0.000 0.000 0.298 126 F C 2.050 177.844 175.800 -0.009 0.000 1.104 126 F CA 1.481 59.476 58.000 -0.008 0.000 1.232 126 F CB -0.570 38.425 39.000 -0.007 0.000 0.987 126 F HN 0.038 nan 8.300 nan 0.000 0.475 127 L N 0.028 121.221 121.223 -0.050 0.000 2.012 127 L HA -0.256 4.084 4.340 0.000 0.000 0.210 127 L C 2.414 179.218 176.870 -0.110 0.000 1.073 127 L CA 1.967 56.717 54.840 -0.150 0.000 0.748 127 L CB -0.860 41.162 42.059 -0.062 0.000 0.891 127 L HN 0.164 nan 8.230 nan 0.000 0.431 128 E N -0.223 119.950 120.200 -0.045 0.000 2.085 128 E HA -0.214 4.136 4.350 0.000 0.000 0.194 128 E C 2.202 178.776 176.600 -0.044 0.000 0.994 128 E CA 0.975 57.353 56.400 -0.036 0.000 0.801 128 E CB 0.022 29.716 29.700 -0.010 0.000 0.743 128 E HN 0.275 nan 8.360 nan 0.000 0.453 129 K N 0.637 121.019 120.400 -0.029 0.000 2.097 129 K HA -0.080 4.240 4.320 0.000 0.000 0.205 129 K C 2.117 178.673 176.600 -0.073 0.000 1.050 129 K CA 0.860 57.134 56.287 -0.022 0.000 0.938 129 K CB -0.350 32.177 32.500 0.045 0.000 0.718 129 K HN 0.217 nan 8.250 nan 0.000 0.442 130 I N 0.947 121.417 120.570 -0.166 0.000 2.179 130 I HA -0.284 3.886 4.170 0.000 0.000 0.242 130 I C 2.255 178.297 176.117 -0.125 0.000 1.088 130 I CA 1.046 62.225 61.300 -0.203 0.000 1.357 130 I CB -0.278 37.505 38.000 -0.361 0.000 1.051 130 I HN 0.017 nan 8.210 nan 0.000 0.409 131 L N 0.349 121.506 121.223 -0.110 0.000 2.046 131 L HA -0.236 4.104 4.340 0.000 0.000 0.208 131 L C 2.604 179.439 176.870 -0.057 0.000 1.077 131 L CA 1.472 56.267 54.840 -0.076 0.000 0.747 131 L CB -0.602 41.417 42.059 -0.066 0.000 0.896 131 L HN 0.179 nan 8.230 nan 0.000 0.432 132 K N -0.248 120.121 120.400 -0.051 0.000 2.063 132 K HA -0.179 4.141 4.320 0.000 0.000 0.208 132 K C 1.425 178.004 176.600 -0.034 0.000 1.048 132 K CA 0.822 57.085 56.287 -0.039 0.000 0.928 132 K CB -0.200 32.281 32.500 -0.031 0.000 0.713 132 K HN 0.218 nan 8.250 nan 0.000 0.442 136 E N 1.981 122.170 120.200 -0.018 0.000 2.481 136 E HA 0.100 4.450 4.350 0.000 0.000 0.195 136 E C 1.050 177.643 176.600 -0.012 0.000 1.047 136 E CA 0.567 56.958 56.400 -0.014 0.000 0.867 136 E CB 0.040 29.733 29.700 -0.013 0.000 0.858 136 E HN 0.571 nan 8.360 nan 0.000 0.513 137 S N 0.000 115.692 115.700 -0.013 0.000 2.498 137 S HA 0.000 4.470 4.470 0.000 0.000 0.327 137 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 137 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517