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 2hq4_1_B DATA FIRST_RESID -8 DATA SEQUENCE DLYFQGGSGM QCEEKLEVFE NGFKDEKFNV EVKFYGNDAR KVLLAMIYEL DATA SEQUENCE YLPEYGREYV YPFECAKEFW NIYLEGEEIQ DXXFQLKPIK FTSEQVIKKL DATA SEQUENCE QEEIKKIKPP LEIKIEEAKI YKTKEGYLAV GNYFILDPRG RLFIFNKPSI DATA SEQUENCE ANKILKYIWK W 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 -8 D HA 0.000 nan 4.640 nan 0.000 0.175 -8 D C 0.000 176.346 176.300 0.076 0.000 2.045 -8 D CA 0.000 54.059 54.000 0.098 0.000 0.868 -8 D CB 0.000 40.854 40.800 0.091 0.000 0.688 -7 L N 2.588 123.873 121.223 0.104 0.000 2.313 -7 L HA 0.492 4.834 4.340 0.003 0.000 0.268 -7 L C -0.268 176.543 176.870 -0.098 0.000 1.010 -7 L CA -0.835 53.984 54.840 -0.034 0.000 0.814 -7 L CB 0.675 42.646 42.059 -0.147 0.000 1.304 -7 L HN 0.404 nan 8.230 nan 0.000 0.441 -6 Y N 1.156 121.272 120.300 -0.307 0.000 2.335 -6 Y HA 0.505 5.057 4.550 0.003 0.000 0.331 -6 Y C -1.152 174.389 175.900 -0.598 0.000 1.094 -6 Y CA -0.143 57.788 58.100 -0.282 0.000 1.253 -6 Y CB 0.414 38.757 38.460 -0.195 0.000 1.203 -6 Y HN 0.303 nan 8.280 nan 0.000 0.508 -5 F N 4.205 123.523 119.950 -1.053 0.000 2.556 -5 F HA 0.292 4.820 4.527 0.003 0.000 0.314 -5 F C -0.360 174.772 175.800 -1.112 0.000 1.106 -5 F CA -0.967 56.397 58.000 -1.060 0.000 0.911 -5 F CB 1.859 40.250 39.000 -1.015 0.000 1.190 -5 F HN 0.380 nan 8.300 nan 0.000 0.448 -4 Q N 2.367 121.838 119.800 -0.548 0.000 2.361 -4 Q HA 0.392 4.734 4.340 0.003 0.000 0.250 -4 Q C 0.133 176.206 176.000 0.121 0.000 1.023 -4 Q CA -0.472 55.244 55.803 -0.145 0.000 0.915 -4 Q CB 1.036 29.838 28.738 0.107 0.000 1.238 -4 Q HN 0.931 nan 8.270 nan 0.000 0.451 -3 G N 2.139 111.008 108.800 0.114 0.000 2.365 -3 G HA2 0.367 4.329 3.960 0.003 0.000 0.249 -3 G HA3 0.367 4.329 3.960 0.003 0.000 0.249 -3 G C 0.105 175.087 174.900 0.137 0.000 1.288 -3 G CA -0.199 44.999 45.100 0.164 0.000 0.887 -3 G HN 0.673 nan 8.290 nan 0.000 0.524 -2 G N 0.562 109.441 108.800 0.132 0.000 4.487 -2 G HA2 0.390 4.352 3.960 0.003 0.000 0.339 -2 G HA3 0.390 4.352 3.960 0.003 0.000 0.339 -2 G C 0.816 175.808 174.900 0.154 0.000 1.482 -2 G CA 0.235 45.411 45.100 0.126 0.000 1.069 -2 G HN 0.893 nan 8.290 nan 0.000 0.515 -1 S N 0.187 116.036 115.700 0.248 0.000 2.634 -1 S HA 0.436 4.907 4.470 0.003 0.000 0.221 -1 S C 1.016 175.806 174.600 0.316 0.000 0.952 -1 S CA -0.026 58.351 58.200 0.294 0.000 0.930 -1 S CB 0.789 64.186 63.200 0.329 0.000 0.780 -1 S HN 0.629 nan 8.310 nan 0.000 0.498 0 G N 0.814 109.648 108.800 0.058 0.000 2.630 0 G HA2 0.700 4.662 3.960 0.003 0.000 0.296 0 G HA3 0.700 4.662 3.960 0.003 0.000 0.296 0 G C -1.321 173.221 174.900 -0.596 0.000 1.285 0 G CA -1.154 43.608 45.100 -0.563 0.000 0.958 0 G HN 0.329 nan 8.290 nan 0.000 0.479 1 M N 0.365 119.373 119.600 -0.987 0.000 2.253 1 M HA 0.529 5.011 4.480 0.003 0.000 0.314 1 M C -0.488 175.433 176.300 -0.632 0.000 1.019 1 M CA -0.702 54.150 55.300 -0.747 0.000 0.932 1 M CB 2.266 34.265 32.600 -1.002 0.000 1.606 1 M HN 0.394 nan 8.290 nan 0.000 0.430 2 Q N 2.767 122.334 119.800 -0.388 0.000 2.286 2 Q HA 0.247 4.589 4.340 0.003 0.000 0.267 2 Q C -0.502 175.332 176.000 -0.275 0.000 1.028 2 Q CA 0.572 56.199 55.803 -0.293 0.000 0.901 2 Q CB 0.677 29.312 28.738 -0.172 0.000 1.183 2 Q HN 0.959 nan 8.270 nan 0.000 0.392 3 C N 3.495 122.612 119.300 -0.305 0.000 3.392 3 C HA 0.432 4.894 4.460 0.003 0.000 0.301 3 C C 0.216 175.083 174.990 -0.205 0.000 1.354 3 C CA -0.255 58.565 59.018 -0.329 0.000 1.732 3 C CB 0.000 27.428 27.740 -0.519 0.000 2.269 3 C HN 0.775 nan 8.230 nan 0.000 0.673 4 E N -0.310 119.790 120.200 -0.167 0.000 2.449 4 E HA 0.086 4.438 4.350 0.003 0.000 0.278 4 E C 0.064 176.629 176.600 -0.058 0.000 1.059 4 E CA -0.376 55.958 56.400 -0.111 0.000 0.854 4 E CB 0.628 30.128 29.700 -0.335 0.000 1.465 4 E HN 0.126 nan 8.360 nan 0.000 0.462 5 E N 0.654 120.845 120.200 -0.015 0.000 2.070 5 E HA -0.198 4.154 4.350 0.003 0.000 0.197 5 E C 0.365 176.958 176.600 -0.012 0.000 1.004 5 E CA 1.588 57.982 56.400 -0.011 0.000 0.805 5 E CB 0.191 29.892 29.700 0.003 0.000 0.744 5 E HN 0.155 nan 8.360 nan 0.000 0.451 6 K N -0.109 120.300 120.400 0.015 0.000 2.564 6 K HA 0.180 4.501 4.320 0.003 0.000 0.205 6 K C -0.735 175.893 176.600 0.046 0.000 1.053 6 K CA -0.357 55.943 56.287 0.021 0.000 1.072 6 K CB 0.862 33.374 32.500 0.019 0.000 0.822 6 K HN 0.006 nan 8.250 nan 0.000 0.497 7 L N 1.411 122.634 121.223 0.000 0.000 2.305 7 L HA 0.371 4.713 4.340 0.003 0.000 0.284 7 L C -0.964 175.812 176.870 -0.157 0.000 1.013 7 L CA -0.205 54.618 54.840 -0.028 0.000 0.819 7 L CB 1.372 43.371 42.059 -0.100 0.000 1.227 7 L HN 0.026 nan 8.230 nan 0.000 0.417 8 E N 3.525 123.625 120.200 -0.168 0.000 2.222 8 E HA 0.636 4.988 4.350 0.003 0.000 0.267 8 E C -1.705 174.564 176.600 -0.552 0.000 0.884 8 E CA -0.796 55.349 56.400 -0.424 0.000 0.764 8 E CB 1.998 31.441 29.700 -0.428 0.000 1.169 8 E HN 0.508 nan 8.360 nan 0.000 0.413 9 V N 4.747 124.151 119.914 -0.851 0.000 2.581 9 V HA 0.536 4.658 4.120 0.003 0.000 0.303 9 V C -0.727 174.761 176.094 -1.010 0.000 1.041 9 V CA -0.409 61.465 62.300 -0.710 0.000 0.907 9 V CB 1.020 32.289 31.823 -0.923 0.000 0.994 9 V HN 0.586 nan 8.190 nan 0.000 0.442 10 F N 0.662 120.671 119.950 0.097 0.000 2.654 10 F HA 0.458 4.986 4.527 0.003 0.000 0.334 10 F C 1.303 177.514 175.800 0.685 0.000 1.078 10 F CA -0.790 57.388 58.000 0.297 0.000 0.986 10 F CB 1.268 40.454 39.000 0.310 0.000 1.362 10 F HN 0.464 nan 8.300 nan 0.000 0.498 11 E N 1.074 121.723 120.200 0.749 0.000 2.097 11 E HA -0.232 4.120 4.350 0.003 0.000 0.196 11 E C 0.861 177.667 176.600 0.344 0.000 1.000 11 E CA 2.084 58.823 56.400 0.565 0.000 0.804 11 E CB -0.086 29.779 29.700 0.275 0.000 0.740 11 E HN 0.552 nan 8.360 nan 0.000 0.454 12 N N -0.930 117.845 118.700 0.126 0.000 2.433 12 N HA 0.224 4.966 4.740 0.003 0.000 0.270 12 N C -0.116 175.284 175.510 -0.183 0.000 1.354 12 N CA 0.403 53.149 53.050 -0.506 0.000 0.889 12 N CB 0.866 38.746 38.487 -1.012 0.000 1.285 12 N HN 0.143 nan 8.380 nan 0.000 0.503 13 G N -0.113 108.954 108.800 0.444 0.000 2.340 13 G HA2 0.473 4.434 3.960 0.003 0.000 0.299 13 G HA3 0.473 4.434 3.960 0.003 0.000 0.299 13 G C -2.099 173.333 174.900 0.886 0.000 1.291 13 G CA -0.852 44.599 45.100 0.586 0.000 0.841 13 G HN 0.278 nan 8.290 nan 0.000 0.500 14 F N -1.212 119.109 119.950 0.617 0.000 2.645 14 F HA 0.896 5.424 4.527 0.003 0.000 0.310 14 F C -0.999 174.867 175.800 0.110 0.000 1.102 14 F CA -1.264 56.969 58.000 0.389 0.000 0.952 14 F CB 2.448 41.611 39.000 0.272 0.000 1.326 14 F HN 0.571 nan 8.300 nan 0.000 0.456 15 K N 2.126 122.613 120.400 0.145 0.000 2.507 15 K HA 0.264 4.585 4.320 0.003 0.000 0.252 15 K C -2.170 174.528 176.600 0.163 0.000 0.943 15 K CA -0.495 55.706 56.287 -0.143 0.000 0.808 15 K CB 1.539 33.616 32.500 -0.705 0.000 1.142 15 K HN 0.870 nan 8.250 nan 0.000 0.426 16 D N 4.179 124.748 120.400 0.280 0.000 2.462 16 D HA 0.129 4.770 4.640 0.003 0.000 0.245 16 D C -0.094 176.328 176.300 0.204 0.000 1.122 16 D CA -0.154 54.032 54.000 0.311 0.000 0.864 16 D CB 1.492 42.607 40.800 0.526 0.000 1.098 16 D HN 0.637 nan 8.370 nan 0.000 0.541 17 E N 2.259 122.527 120.200 0.114 0.000 2.481 17 E HA -0.057 4.294 4.350 0.003 0.000 0.195 17 E C 1.474 178.082 176.600 0.014 0.000 1.047 17 E CA 0.167 56.605 56.400 0.064 0.000 0.867 17 E CB 0.760 30.481 29.700 0.035 0.000 0.858 17 E HN 0.409 nan 8.360 nan 0.000 0.513 18 K N 0.481 120.864 120.400 -0.028 0.000 2.044 18 K HA -0.051 4.271 4.320 0.003 0.000 0.204 18 K C 1.101 177.486 176.600 -0.358 0.000 1.049 18 K CA 0.924 57.060 56.287 -0.252 0.000 0.945 18 K CB 0.088 32.347 32.500 -0.401 0.000 0.724 18 K HN 0.013 nan 8.250 nan 0.000 0.440 19 F N 1.317 121.301 119.950 0.056 0.000 2.797 19 F HA 0.166 4.695 4.527 0.003 0.000 0.302 19 F C 0.329 176.170 175.800 0.068 0.000 1.130 19 F CA -0.024 57.999 58.000 0.038 0.000 1.387 19 F CB -0.489 38.516 39.000 0.009 0.000 1.107 19 F HN 0.172 nan 8.300 nan 0.000 0.577 20 N N 1.014 119.831 118.700 0.195 0.000 2.714 20 N HA -0.193 4.549 4.740 0.003 0.000 0.253 20 N C -1.417 174.211 175.510 0.197 0.000 1.024 20 N CA 0.242 53.391 53.050 0.164 0.000 0.726 20 N CB -1.122 37.439 38.487 0.123 0.000 0.908 20 N HN 0.004 nan 8.380 nan 0.000 0.542 21 V N 1.157 121.218 119.914 0.245 0.000 2.378 21 V HA 0.412 4.534 4.120 0.003 0.000 0.288 21 V C 0.072 176.254 176.094 0.146 0.000 1.016 21 V CA -0.595 61.837 62.300 0.220 0.000 0.840 21 V CB 1.729 33.735 31.823 0.306 0.000 0.994 21 V HN 0.252 nan 8.190 nan 0.000 0.431 22 E N 3.431 123.697 120.200 0.110 0.000 2.224 22 E HA 0.709 5.061 4.350 0.003 0.000 0.265 22 E C -1.415 175.257 176.600 0.120 0.000 0.878 22 E CA -0.574 55.899 56.400 0.121 0.000 0.759 22 E CB 3.087 32.982 29.700 0.326 0.000 1.164 22 E HN 0.407 nan 8.360 nan 0.000 0.414 23 V N 2.795 122.704 119.914 -0.008 0.000 2.888 23 V HA 0.548 4.670 4.120 0.003 0.000 0.309 23 V C -1.663 174.575 176.094 0.239 0.000 1.114 23 V CA -0.470 61.903 62.300 0.123 0.000 0.940 23 V CB 2.027 33.849 31.823 -0.001 0.000 1.021 23 V HN 0.605 nan 8.190 nan 0.000 0.426 24 K N 5.045 125.604 120.400 0.264 0.000 2.477 24 K HA 0.743 5.065 4.320 0.003 0.000 0.255 24 K C -1.531 175.113 176.600 0.073 0.000 0.952 24 K CA -0.453 55.897 56.287 0.106 0.000 0.826 24 K CB 2.487 34.975 32.500 -0.020 0.000 1.331 24 K HN 0.657 nan 8.250 nan 0.000 0.437 25 F N -0.795 118.944 119.950 -0.352 0.000 2.603 25 F HA 0.692 5.221 4.527 0.003 0.000 0.317 25 F C -1.429 173.795 175.800 -0.961 0.000 1.066 25 F CA -0.954 56.735 58.000 -0.519 0.000 0.941 25 F CB 1.014 39.663 39.000 -0.586 0.000 1.291 25 F HN 0.361 nan 8.300 nan 0.000 0.472 26 Y N 0.778 121.070 120.300 -0.013 0.000 2.553 26 Y HA 0.698 5.250 4.550 0.003 0.000 0.347 26 Y C 0.652 176.573 175.900 0.036 0.000 1.019 26 Y CA -0.424 57.648 58.100 -0.046 0.000 1.032 26 Y CB 2.028 40.442 38.460 -0.076 0.000 1.284 26 Y HN 1.171 nan 8.280 nan 0.000 0.466 27 G N 1.808 110.698 108.800 0.149 0.000 2.545 27 G HA2 -0.254 3.707 3.960 0.003 0.000 0.240 27 G HA3 -0.254 3.707 3.960 0.003 0.000 0.240 27 G C -0.733 174.220 174.900 0.088 0.000 1.172 27 G CA -0.423 44.735 45.100 0.096 0.000 0.949 27 G HN 0.723 nan 8.290 nan 0.000 0.574 28 N N 1.422 120.145 118.700 0.038 0.000 2.444 28 N HA 0.418 5.160 4.740 0.003 0.000 0.255 28 N C -0.355 175.116 175.510 -0.065 0.000 1.255 28 N CA 0.024 53.077 53.050 0.006 0.000 0.933 28 N CB 0.606 39.090 38.487 -0.006 0.000 1.143 28 N HN 0.687 nan 8.380 nan 0.000 0.453 29 D N 0.273 120.617 120.400 -0.094 0.000 2.493 29 D HA 0.092 4.734 4.640 0.003 0.000 0.240 29 D C -0.520 175.421 176.300 -0.598 0.000 1.142 29 D CA 0.185 54.023 54.000 -0.268 0.000 0.872 29 D CB 0.588 41.301 40.800 -0.144 0.000 1.173 29 D HN 0.567 nan 8.370 nan 0.000 0.467 30 A N 4.428 126.434 122.820 -1.358 0.000 2.610 30 A HA 0.163 4.485 4.320 0.003 0.000 0.291 30 A C 1.745 178.824 177.584 -0.842 0.000 1.116 30 A CA -0.336 51.111 52.037 -0.983 0.000 0.963 30 A CB 0.166 18.544 19.000 -1.036 0.000 1.220 30 A HN 0.592 nan 8.150 nan 0.000 0.530 31 R N 0.585 120.589 120.500 -0.828 0.000 2.105 31 R HA -0.121 4.221 4.340 0.003 0.000 0.239 31 R C 1.614 177.610 176.300 -0.506 0.000 1.135 31 R CA 1.791 57.422 56.100 -0.781 0.000 0.967 31 R CB -0.122 29.607 30.300 -0.953 0.000 0.861 31 R HN 0.456 nan 8.270 nan 0.000 0.442 32 K N -0.025 120.142 120.400 -0.389 0.000 2.148 32 K HA -0.068 4.254 4.320 0.003 0.000 0.204 32 K C 1.966 178.317 176.600 -0.415 0.000 1.050 32 K CA 1.029 57.047 56.287 -0.447 0.000 0.942 32 K CB 0.061 32.219 32.500 -0.570 0.000 0.724 32 K HN 0.003 nan 8.250 nan 0.000 0.446 33 V N 1.331 121.151 119.914 -0.157 0.000 2.343 33 V HA -0.236 3.886 4.120 0.003 0.000 0.247 33 V C 2.066 178.204 176.094 0.074 0.000 1.051 33 V CA 1.434 63.762 62.300 0.047 0.000 1.036 33 V CB -0.341 31.597 31.823 0.192 0.000 0.654 33 V HN 0.191 nan 8.190 nan 0.000 0.451 34 L N -0.818 120.478 121.223 0.122 0.000 2.046 34 L HA -0.125 4.217 4.340 0.003 0.000 0.208 34 L C 2.230 179.296 176.870 0.327 0.000 1.077 34 L CA 1.645 56.721 54.840 0.394 0.000 0.747 34 L CB -0.914 41.433 42.059 0.479 0.000 0.896 34 L HN 0.228 nan 8.230 nan 0.000 0.432 35 L N -1.088 120.261 121.223 0.209 0.000 1.989 35 L HA -0.273 4.069 4.340 0.003 0.000 0.211 35 L C 2.639 179.572 176.870 0.105 0.000 1.071 35 L CA 1.482 56.446 54.840 0.206 0.000 0.749 35 L CB -0.769 41.343 42.059 0.089 0.000 0.890 35 L HN 0.304 nan 8.230 nan 0.000 0.431 36 A N -0.433 122.281 122.820 -0.177 0.000 1.933 36 A HA -0.244 4.077 4.320 0.003 0.000 0.218 36 A C 2.265 179.688 177.584 -0.268 0.000 1.175 36 A CA 1.832 53.597 52.037 -0.453 0.000 0.628 36 A CB -0.485 17.907 19.000 -1.013 0.000 0.814 36 A HN 0.373 nan 8.150 nan 0.000 0.444 37 M N -0.816 118.769 119.600 -0.025 0.000 2.108 37 M HA -0.115 4.367 4.480 0.003 0.000 0.261 37 M C 2.075 178.426 176.300 0.086 0.000 1.066 37 M CA 1.631 57.047 55.300 0.194 0.000 1.107 37 M CB -0.507 32.340 32.600 0.413 0.000 1.356 37 M HN 0.391 nan 8.290 nan 0.000 0.406 38 I N -1.269 119.285 120.570 -0.027 0.000 2.252 38 I HA -0.291 3.881 4.170 0.003 0.000 0.245 38 I C 2.467 178.603 176.117 0.031 0.000 1.102 38 I CA 1.310 62.537 61.300 -0.121 0.000 1.385 38 I CB -0.447 37.398 38.000 -0.258 0.000 1.064 38 I HN 0.216 nan 8.210 nan 0.000 0.414 39 Y N 1.747 121.976 120.300 -0.117 0.000 2.097 39 Y HA -0.361 4.190 4.550 0.001 0.000 0.282 39 Y C 2.641 178.438 175.900 -0.171 0.000 1.152 39 Y CA 2.303 60.234 58.100 -0.281 0.000 1.136 39 Y CB -0.234 37.833 38.460 -0.655 0.000 0.975 39 Y HN 0.177 nan 8.280 nan 0.000 0.498 40 E N 0.068 120.315 120.200 0.079 0.000 2.085 40 E HA -0.238 4.114 4.350 0.003 0.000 0.194 40 E C 2.165 178.677 176.600 -0.147 0.000 0.994 40 E CA 1.618 58.035 56.400 0.029 0.000 0.801 40 E CB -0.365 29.445 29.700 0.183 0.000 0.743 40 E HN 0.621 nan 8.360 nan 0.000 0.453 41 L N -0.460 120.642 121.223 -0.202 0.000 2.046 41 L HA -0.189 4.153 4.340 0.003 0.000 0.208 41 L C 1.951 178.425 176.870 -0.659 0.000 1.077 41 L CA 1.236 55.753 54.840 -0.539 0.000 0.747 41 L CB -0.238 41.504 42.059 -0.529 0.000 0.896 41 L HN 0.264 nan 8.230 nan 0.000 0.432 42 Y N -1.913 118.278 120.300 -0.181 0.000 2.478 42 Y HA -0.021 4.531 4.550 0.003 0.000 0.261 42 Y C 1.898 177.784 175.900 -0.024 0.000 1.127 42 Y CA -0.215 57.877 58.100 -0.012 0.000 1.288 42 Y CB 0.131 38.580 38.460 -0.019 0.000 1.084 42 Y HN -0.006 nan 8.280 nan 0.000 0.530 43 L N 1.737 122.860 121.223 -0.166 0.000 2.021 43 L HA -0.179 4.163 4.340 0.003 0.000 0.215 43 L C -0.871 175.977 176.870 -0.037 0.000 1.074 43 L CA 2.216 56.915 54.840 -0.236 0.000 0.760 43 L CB -1.460 40.340 42.059 -0.433 0.000 0.889 43 L HN 0.009 nan 8.230 nan 0.000 0.433 44 P HA -0.163 nan 4.420 nan 0.000 0.218 44 P C 1.060 178.383 177.300 0.037 0.000 1.148 44 P CA 1.572 64.673 63.100 0.002 0.000 0.822 44 P CB -0.023 31.668 31.700 -0.014 0.000 0.784 45 E N -3.273 116.982 120.200 0.091 0.000 2.478 45 E HA -0.015 4.337 4.350 0.003 0.000 0.194 45 E C 0.488 177.012 176.600 -0.127 0.000 1.045 45 E CA 0.369 56.779 56.400 0.015 0.000 0.868 45 E CB 0.012 29.756 29.700 0.074 0.000 0.885 45 E HN 0.366 nan 8.360 nan 0.000 0.505 46 Y N -0.538 119.779 120.300 0.030 0.000 2.915 46 Y HA 0.592 5.143 4.550 0.001 0.000 0.244 46 Y C 0.808 176.716 175.900 0.014 0.000 1.600 46 Y CA -0.252 57.867 58.100 0.031 0.000 1.161 46 Y CB 0.722 39.175 38.460 -0.011 0.000 1.151 46 Y HN -0.124 nan 8.280 nan 0.000 0.603 47 G N -0.800 108.123 108.800 0.204 0.000 2.519 47 G HA2 0.306 4.268 3.960 0.003 0.000 0.292 47 G HA3 0.306 4.268 3.960 0.003 0.000 0.292 47 G C -0.780 174.173 174.900 0.089 0.000 1.507 47 G CA -0.877 44.293 45.100 0.117 0.000 0.806 47 G HN 0.253 nan 8.290 nan 0.000 0.523 48 R N -0.038 120.517 120.500 0.091 0.000 2.152 48 R HA -0.074 4.267 4.340 0.003 0.000 0.232 48 R C 2.428 178.836 176.300 0.180 0.000 1.117 48 R CA 1.733 57.919 56.100 0.144 0.000 0.981 48 R CB 0.111 30.497 30.300 0.144 0.000 0.870 48 R HN 0.688 nan 8.270 nan 0.000 0.451 49 E N -0.179 120.126 120.200 0.175 0.000 2.268 49 E HA -0.195 4.157 4.350 0.003 0.000 0.195 49 E C -0.291 176.494 176.600 0.307 0.000 0.995 49 E CA 0.992 57.514 56.400 0.203 0.000 0.836 49 E CB 0.066 29.865 29.700 0.165 0.000 0.763 49 E HN 0.372 nan 8.360 nan 0.000 0.491 50 Y N -0.742 119.640 120.300 0.136 0.000 2.264 50 Y HA 0.314 4.865 4.550 0.002 0.000 0.315 50 Y C -1.991 173.975 175.900 0.109 0.000 1.262 50 Y CA -0.856 57.331 58.100 0.145 0.000 1.176 50 Y CB 1.218 39.769 38.460 0.152 0.000 1.283 50 Y HN -0.204 nan 8.280 nan 0.000 0.405 51 V N 8.657 128.287 119.914 -0.473 0.000 2.357 51 V HA 0.101 4.222 4.120 0.003 0.000 0.281 51 V C 0.489 175.974 176.094 -1.015 0.000 1.015 51 V CA -0.528 61.294 62.300 -0.795 0.000 0.827 51 V CB 0.748 32.236 31.823 -0.558 0.000 1.018 51 V HN 0.919 nan 8.190 nan 0.000 0.432 52 Y N 8.440 127.804 120.300 -1.561 0.000 2.081 52 Y HA -0.114 4.437 4.550 0.002 0.000 0.280 52 Y C -0.445 175.089 175.900 -0.610 0.000 1.163 52 Y CA 2.339 59.881 58.100 -0.930 0.000 1.135 52 Y CB -0.717 37.506 38.460 -0.394 0.000 0.970 52 Y HN 0.514 nan 8.280 nan 0.000 0.498 53 P HA -0.223 nan 4.420 nan 0.000 0.218 53 P C 1.691 178.642 177.300 -0.582 0.000 1.149 53 P CA 1.603 64.250 63.100 -0.754 0.000 0.817 53 P CB -0.567 30.672 31.700 -0.768 0.000 0.785 54 F N 2.159 121.764 119.950 -0.574 0.000 2.113 54 F HA -0.116 4.414 4.527 0.006 0.000 0.297 54 F C 2.095 177.670 175.800 -0.373 0.000 1.103 54 F CA 1.515 59.294 58.000 -0.370 0.000 1.248 54 F CB -0.579 38.312 39.000 -0.182 0.000 0.999 54 F HN -0.254 nan 8.300 nan 0.000 0.475 55 E N -0.071 119.828 120.200 -0.502 0.000 2.085 55 E HA -0.268 4.084 4.350 0.003 0.000 0.194 55 E C 2.535 178.801 176.600 -0.558 0.000 0.994 55 E CA 1.413 57.493 56.400 -0.534 0.000 0.801 55 E CB -1.436 28.069 29.700 -0.325 0.000 0.743 55 E HN 0.575 nan 8.360 nan 0.000 0.453 56 C N 0.824 119.696 119.300 -0.714 0.000 2.446 56 C HA 0.083 4.545 4.460 0.003 0.000 0.277 56 C C 2.876 177.548 174.990 -0.530 0.000 1.275 56 C CA 1.084 59.712 59.018 -0.650 0.000 1.727 56 C CB -0.947 26.238 27.740 -0.925 0.000 2.010 56 C HN 0.450 nan 8.230 nan 0.000 0.486 57 A N 0.478 122.938 122.820 -0.600 0.000 1.877 57 A HA -0.151 4.171 4.320 0.003 0.000 0.216 57 A C 2.255 179.558 177.584 -0.467 0.000 1.186 57 A CA 1.788 53.427 52.037 -0.663 0.000 0.620 57 A CB -0.653 17.955 19.000 -0.653 0.000 0.822 57 A HN 0.740 nan 8.150 nan 0.000 0.443 58 K N -0.626 119.509 120.400 -0.443 0.000 2.063 58 K HA -0.215 4.107 4.320 0.003 0.000 0.208 58 K C 2.143 178.567 176.600 -0.293 0.000 1.048 58 K CA 1.652 57.720 56.287 -0.365 0.000 0.928 58 K CB -0.151 31.993 32.500 -0.593 0.000 0.713 58 K HN 0.715 nan 8.250 nan 0.000 0.442 59 E N 0.180 120.195 120.200 -0.308 0.000 2.072 59 E HA -0.201 4.150 4.350 0.003 0.000 0.191 59 E C 1.888 178.400 176.600 -0.147 0.000 0.985 59 E CA 0.895 57.160 56.400 -0.225 0.000 0.801 59 E CB -0.089 29.492 29.700 -0.199 0.000 0.750 59 E HN 0.227 nan 8.360 nan 0.000 0.452 60 F N 0.094 119.845 119.950 -0.332 0.000 2.102 60 F HA -0.196 4.333 4.527 0.002 0.000 0.298 60 F C 1.635 177.324 175.800 -0.184 0.000 1.105 60 F CA 1.419 59.219 58.000 -0.333 0.000 1.239 60 F CB -0.186 38.477 39.000 -0.563 0.000 0.991 60 F HN 0.152 nan 8.300 nan 0.000 0.474 61 W N 0.653 121.878 121.300 -0.126 0.000 3.047 61 W HA 0.107 4.768 4.660 0.002 0.000 0.250 61 W C 0.857 177.260 176.519 -0.193 0.000 1.314 61 W CA 0.740 57.978 57.345 -0.179 0.000 1.540 61 W CB -1.848 27.590 29.460 -0.035 0.000 1.127 61 W HN 0.175 nan 8.180 nan 0.000 0.679 62 N N 1.058 119.736 118.700 -0.037 0.000 2.688 62 N HA -0.231 4.511 4.740 0.003 0.000 0.258 62 N C -0.843 174.616 175.510 -0.084 0.000 1.016 62 N CA 0.657 53.647 53.050 -0.101 0.000 0.747 62 N CB -1.468 36.982 38.487 -0.062 0.000 0.895 62 N HN 0.088 nan 8.380 nan 0.000 0.543 63 I N 0.967 121.449 120.570 -0.147 0.000 2.646 63 I HA 0.317 4.489 4.170 0.003 0.000 0.299 63 I C -0.382 175.552 176.117 -0.305 0.000 1.036 63 I CA -0.974 60.260 61.300 -0.109 0.000 1.074 63 I CB 1.325 39.295 38.000 -0.051 0.000 1.258 63 I HN 0.003 nan 8.210 nan 0.000 0.430 64 Y N 5.700 125.949 120.300 -0.086 0.000 2.331 64 Y HA 0.660 5.212 4.550 0.002 0.000 0.338 64 Y C -0.549 175.294 175.900 -0.096 0.000 0.992 64 Y CA -0.736 57.313 58.100 -0.086 0.000 1.121 64 Y CB 1.648 40.084 38.460 -0.041 0.000 1.184 64 Y HN 0.296 nan 8.280 nan 0.000 0.469 65 L N 3.750 124.979 121.223 0.011 0.000 2.676 65 L HA 0.385 4.727 4.340 0.003 0.000 0.262 65 L C -1.501 175.453 176.870 0.140 0.000 0.932 65 L CA -0.583 54.260 54.840 0.005 0.000 0.932 65 L CB 1.580 43.534 42.059 -0.175 0.000 1.355 65 L HN 0.495 nan 8.230 nan 0.000 0.421 66 E N 2.869 123.169 120.200 0.167 0.000 2.249 66 E HA 0.345 4.697 4.350 0.003 0.000 0.280 66 E C 0.856 177.519 176.600 0.105 0.000 1.016 66 E CA 0.263 56.775 56.400 0.187 0.000 0.830 66 E CB 1.736 31.518 29.700 0.136 0.000 1.081 66 E HN 0.851 nan 8.360 nan 0.000 0.395 67 G N 3.259 112.085 108.800 0.043 0.000 2.507 67 G HA2 -0.338 3.624 3.960 0.003 0.000 0.221 67 G HA3 -0.338 3.624 3.960 0.003 0.000 0.221 67 G C 1.115 175.807 174.900 -0.346 0.000 1.119 67 G CA 0.882 45.697 45.100 -0.474 0.000 0.751 67 G HN 0.542 nan 8.290 nan 0.000 0.574 68 E N 0.442 120.600 120.200 -0.070 0.000 2.118 68 E HA -0.153 4.199 4.350 0.003 0.000 0.195 68 E C 2.237 178.838 176.600 0.002 0.000 0.992 68 E CA 1.150 57.546 56.400 -0.007 0.000 0.804 68 E CB -0.192 29.534 29.700 0.044 0.000 0.741 68 E HN 0.593 nan 8.360 nan 0.000 0.458 69 E N 0.460 120.689 120.200 0.049 0.000 2.409 69 E HA -0.054 4.298 4.350 0.003 0.000 0.198 69 E C 0.211 176.923 176.600 0.187 0.000 1.024 69 E CA 0.243 56.741 56.400 0.164 0.000 0.861 69 E CB 0.001 29.932 29.700 0.385 0.000 0.788 69 E HN 0.277 nan 8.360 nan 0.000 0.521 70 I N 2.306 122.863 120.570 -0.022 0.000 2.269 70 I HA 0.075 4.247 4.170 0.003 0.000 0.293 70 I C -0.288 175.871 176.117 0.070 0.000 1.106 70 I CA 0.143 61.417 61.300 -0.043 0.000 1.248 70 I CB 0.351 38.036 38.000 -0.524 0.000 1.444 70 I HN -0.112 nan 8.210 nan 0.000 0.497 71 Q N 4.825 124.748 119.800 0.206 0.000 2.305 71 Q HA 0.291 4.633 4.340 0.003 0.000 0.271 71 Q C -1.058 175.086 176.000 0.240 0.000 1.046 71 Q CA -0.998 54.913 55.803 0.181 0.000 0.798 71 Q CB 2.710 31.495 28.738 0.078 0.000 1.286 71 Q HN 0.608 nan 8.270 nan 0.000 0.435 76 Q N 3.280 122.665 119.800 -0.692 0.000 2.040 76 Q HA 0.394 4.736 4.340 0.003 0.000 0.212 76 Q C -0.971 174.753 176.000 -0.460 0.000 0.766 76 Q CA -0.016 55.535 55.803 -0.420 0.000 0.967 76 Q CB 0.918 29.497 28.738 -0.265 0.000 1.202 76 Q HN 0.655 nan 8.270 nan 0.000 0.446 77 L N 1.309 122.021 121.223 -0.853 0.000 2.439 77 L HA 0.303 4.645 4.340 0.003 0.000 0.261 77 L C -0.177 176.775 176.870 0.138 0.000 1.153 77 L CA 0.164 54.801 54.840 -0.339 0.000 0.808 77 L CB 0.813 42.678 42.059 -0.323 0.000 1.126 77 L HN -0.147 nan 8.230 nan 0.000 0.460 78 K N 1.855 122.406 120.400 0.253 0.000 2.203 78 K HA 0.482 4.803 4.320 0.003 0.000 0.251 78 K C -2.436 174.292 176.600 0.213 0.000 0.944 78 K CA -1.729 54.727 56.287 0.282 0.000 0.829 78 K CB 1.363 33.929 32.500 0.110 0.000 1.125 78 K HN 0.240 nan 8.250 nan 0.000 0.430 79 P HA 0.133 nan 4.420 nan 0.000 0.277 79 P C -0.353 176.835 177.300 -0.187 0.000 1.240 79 P CA -0.539 62.265 63.100 -0.494 0.000 0.798 79 P CB 0.330 31.692 31.700 -0.565 0.000 0.979 80 I N -0.987 119.493 120.570 -0.151 0.000 2.496 80 I HA 0.183 4.355 4.170 0.003 0.000 0.285 80 I C 0.815 176.872 176.117 -0.100 0.000 1.080 80 I CA -0.421 60.852 61.300 -0.046 0.000 1.404 80 I CB 0.708 38.736 38.000 0.048 0.000 1.403 80 I HN 0.308 nan 8.210 nan 0.000 0.539 81 K N 4.325 124.689 120.400 -0.059 0.000 2.057 81 K HA 0.055 4.377 4.320 0.003 0.000 0.207 81 K C -0.316 176.065 176.600 -0.365 0.000 1.049 81 K CA 1.594 57.791 56.287 -0.151 0.000 0.931 81 K CB -0.064 32.447 32.500 0.019 0.000 0.714 81 K HN 0.533 nan 8.250 nan 0.000 0.440 82 F N -0.168 119.771 119.950 -0.018 0.000 2.561 82 F HA 0.231 4.760 4.527 0.003 0.000 0.313 82 F C -0.549 175.238 175.800 -0.021 0.000 1.126 82 F CA -0.909 57.080 58.000 -0.019 0.000 0.918 82 F CB 2.474 41.468 39.000 -0.010 0.000 1.199 82 F HN -0.315 nan 8.300 nan 0.000 0.444 83 T N 1.131 115.769 114.554 0.140 0.000 2.829 83 T HA 0.342 4.693 4.350 0.003 0.000 0.280 83 T C -0.378 174.350 174.700 0.047 0.000 0.999 83 T CA -0.915 61.207 62.100 0.037 0.000 0.983 83 T CB 1.442 70.263 68.868 -0.078 0.000 0.968 83 T HN 0.593 nan 8.240 nan 0.000 0.446 84 S N 2.130 117.839 115.700 0.016 0.000 2.525 84 S HA 0.037 4.508 4.470 0.003 0.000 0.285 84 S C 1.238 175.834 174.600 -0.007 0.000 1.283 84 S CA -0.483 57.726 58.200 0.015 0.000 1.072 84 S CB 0.589 63.800 63.200 0.018 0.000 0.867 84 S HN 0.819 nan 8.310 nan 0.000 0.492 85 E N 2.551 122.756 120.200 0.008 0.000 2.284 85 E HA -0.274 4.078 4.350 0.003 0.000 0.200 85 E C 1.578 178.173 176.600 -0.008 0.000 1.008 85 E CA 1.601 58.002 56.400 0.003 0.000 0.829 85 E CB -0.073 29.633 29.700 0.010 0.000 0.744 85 E HN 0.920 nan 8.360 nan 0.000 0.491 86 Q N -0.490 119.306 119.800 -0.006 0.000 2.137 86 Q HA -0.078 4.264 4.340 0.003 0.000 0.198 86 Q C 2.336 178.326 176.000 -0.016 0.000 0.960 86 Q CA 1.140 56.941 55.803 -0.003 0.000 0.847 86 Q CB 0.213 28.957 28.738 0.010 0.000 0.915 86 Q HN 0.156 nan 8.270 nan 0.000 0.448 87 V N 1.100 120.985 119.914 -0.049 0.000 2.295 87 V HA -0.278 3.844 4.120 0.003 0.000 0.246 87 V C 2.114 178.138 176.094 -0.116 0.000 1.049 87 V CA 1.702 63.930 62.300 -0.120 0.000 1.024 87 V CB -0.441 31.192 31.823 -0.317 0.000 0.648 87 V HN 0.331 nan 8.190 nan 0.000 0.447 88 I N -0.018 120.493 120.570 -0.098 0.000 2.208 88 I HA -0.311 3.860 4.170 0.003 0.000 0.245 88 I C 2.549 178.647 176.117 -0.031 0.000 1.097 88 I CA 2.040 63.304 61.300 -0.060 0.000 1.363 88 I CB -0.470 37.508 38.000 -0.036 0.000 1.051 88 I HN 0.276 nan 8.210 nan 0.000 0.413 89 K N 0.920 121.307 120.400 -0.022 0.000 2.057 89 K HA -0.198 4.124 4.320 0.003 0.000 0.207 89 K C 2.133 178.731 176.600 -0.004 0.000 1.049 89 K CA 1.243 57.524 56.287 -0.011 0.000 0.931 89 K CB 0.108 32.604 32.500 -0.005 0.000 0.714 89 K HN 0.071 nan 8.250 nan 0.000 0.440 90 K N 0.881 121.282 120.400 0.001 0.000 2.097 90 K HA -0.065 4.257 4.320 0.003 0.000 0.205 90 K C 2.154 178.769 176.600 0.025 0.000 1.050 90 K CA 0.940 57.239 56.287 0.020 0.000 0.938 90 K CB -0.208 32.316 32.500 0.039 0.000 0.718 90 K HN 0.259 nan 8.250 nan 0.000 0.442 91 L N 0.542 121.773 121.223 0.014 0.000 2.072 91 L HA -0.168 4.174 4.340 0.003 0.000 0.205 91 L C 2.615 179.490 176.870 0.009 0.000 1.079 91 L CA 0.940 55.798 54.840 0.029 0.000 0.752 91 L CB -0.379 41.694 42.059 0.024 0.000 0.906 91 L HN 0.104 nan 8.230 nan 0.000 0.436 92 Q N 0.276 120.070 119.800 -0.010 0.000 2.135 92 Q HA -0.220 4.122 4.340 0.003 0.000 0.204 92 Q C 2.110 178.095 176.000 -0.025 0.000 0.981 92 Q CA 1.550 57.335 55.803 -0.030 0.000 0.856 92 Q CB -0.019 28.701 28.738 -0.030 0.000 0.902 92 Q HN 0.314 nan 8.270 nan 0.000 0.425 93 E N 0.090 120.285 120.200 -0.009 0.000 2.110 93 E HA -0.173 4.178 4.350 0.003 0.000 0.193 93 E C 1.840 178.441 176.600 0.001 0.000 0.988 93 E CA 0.918 57.315 56.400 -0.004 0.000 0.804 93 E CB -0.070 29.633 29.700 0.006 0.000 0.745 93 E HN 0.397 nan 8.360 nan 0.000 0.458 94 E N 0.618 120.827 120.200 0.014 0.000 2.077 94 E HA -0.135 4.216 4.350 0.003 0.000 0.193 94 E C 2.171 178.774 176.600 0.006 0.000 0.989 94 E CA 0.344 56.758 56.400 0.024 0.000 0.800 94 E CB -0.211 29.519 29.700 0.051 0.000 0.746 94 E HN 0.221 nan 8.360 nan 0.000 0.452 95 I N 1.383 121.942 120.570 -0.017 0.000 2.118 95 I HA -0.311 3.860 4.170 0.003 0.000 0.241 95 I C 2.161 178.243 176.117 -0.058 0.000 1.070 95 I CA 1.417 62.683 61.300 -0.057 0.000 1.327 95 I CB -1.005 36.928 38.000 -0.112 0.000 1.034 95 I HN 0.126 nan 8.210 nan 0.000 0.405 96 K N 0.746 121.116 120.400 -0.050 0.000 2.089 96 K HA -0.226 4.095 4.320 0.003 0.000 0.210 96 K C 2.066 178.647 176.600 -0.031 0.000 1.048 96 K CA 1.631 57.891 56.287 -0.045 0.000 0.926 96 K CB -0.224 32.255 32.500 -0.036 0.000 0.714 96 K HN 0.339 nan 8.250 nan 0.000 0.448 97 K N 0.482 120.874 120.400 -0.014 0.000 2.148 97 K HA -0.069 4.253 4.320 0.003 0.000 0.204 97 K C 2.046 178.648 176.600 0.004 0.000 1.050 97 K CA 1.044 57.330 56.287 -0.001 0.000 0.942 97 K CB -0.048 32.459 32.500 0.011 0.000 0.724 97 K HN 0.162 nan 8.250 nan 0.000 0.446 98 I N 0.912 121.484 120.570 0.003 0.000 2.500 98 I HA -0.158 4.014 4.170 0.003 0.000 0.252 98 I C -0.137 175.984 176.117 0.007 0.000 1.142 98 I CA 0.571 61.885 61.300 0.023 0.000 1.451 98 I CB -0.034 37.988 38.000 0.036 0.000 1.093 98 I HN 0.104 nan 8.210 nan 0.000 0.430 99 K N 0.471 120.843 120.400 -0.047 0.000 3.851 99 K HA -0.115 4.206 4.320 0.003 0.000 0.284 99 K C -2.344 174.141 176.600 -0.191 0.000 1.048 99 K CA -0.224 56.011 56.287 -0.086 0.000 0.862 99 K CB -1.551 30.924 32.500 -0.043 0.000 1.439 99 K HN 0.279 nan 8.250 nan 0.000 0.446 100 P HA 0.132 nan 4.420 nan 0.000 0.276 100 P C -1.841 175.158 177.300 -0.501 0.000 1.252 100 P CA -1.155 61.572 63.100 -0.621 0.000 0.802 100 P CB 0.542 31.965 31.700 -0.463 0.000 1.035 101 P HA 0.118 nan 4.420 nan 0.000 0.253 101 P C -0.236 176.922 177.300 -0.235 0.000 1.260 101 P CA 0.403 63.301 63.100 -0.336 0.000 0.800 101 P CB 0.095 31.622 31.700 -0.289 0.000 1.162 102 L N -4.219 116.866 121.223 -0.230 0.000 2.403 102 L HA 0.631 4.973 4.340 0.003 0.000 0.253 102 L C -0.505 176.283 176.870 -0.135 0.000 1.045 102 L CA -1.654 53.098 54.840 -0.147 0.000 0.845 102 L CB 0.310 42.312 42.059 -0.096 0.000 1.447 102 L HN -0.336 nan 8.230 nan 0.000 0.411 103 E N 1.425 121.568 120.200 -0.096 0.000 2.344 103 E HA 0.423 4.775 4.350 0.003 0.000 0.270 103 E C -0.929 175.627 176.600 -0.074 0.000 1.021 103 E CA -0.229 56.116 56.400 -0.092 0.000 0.887 103 E CB 0.923 30.582 29.700 -0.067 0.000 0.997 103 E HN 0.339 nan 8.360 nan 0.000 0.429 104 I N 3.945 124.395 120.570 -0.201 0.000 2.389 104 I HA 0.230 4.401 4.170 0.003 0.000 0.288 104 I C -0.226 175.692 176.117 -0.332 0.000 0.999 104 I CA -0.887 60.139 61.300 -0.457 0.000 1.129 104 I CB 1.233 38.797 38.000 -0.725 0.000 1.288 104 I HN 0.243 nan 8.210 nan 0.000 0.444 105 K N 6.840 127.107 120.400 -0.222 0.000 2.404 105 K HA 0.358 4.679 4.320 0.003 0.000 0.257 105 K C 0.979 177.597 176.600 0.030 0.000 1.026 105 K CA -0.724 55.529 56.287 -0.057 0.000 0.951 105 K CB 1.919 34.443 32.500 0.040 0.000 1.203 105 K HN 0.373 nan 8.250 nan 0.000 0.446 106 I N 2.068 122.637 120.570 -0.001 0.000 2.423 106 I HA -0.264 3.908 4.170 0.003 0.000 0.254 106 I C 2.109 178.298 176.117 0.119 0.000 1.151 106 I CA 1.449 62.813 61.300 0.107 0.000 1.421 106 I CB -0.420 37.602 38.000 0.037 0.000 1.079 106 I HN 0.635 nan 8.210 nan 0.000 0.431 107 E N 1.412 121.655 120.200 0.071 0.000 2.409 107 E HA -0.193 4.158 4.350 0.003 0.000 0.198 107 E C 0.917 177.555 176.600 0.064 0.000 1.024 107 E CA 0.878 57.309 56.400 0.050 0.000 0.861 107 E CB -0.251 29.468 29.700 0.032 0.000 0.788 107 E HN 0.606 nan 8.360 nan 0.000 0.521 108 E N 0.523 120.794 120.200 0.119 0.000 2.481 108 E HA 0.296 4.648 4.350 0.003 0.000 0.198 108 E C 0.241 176.889 176.600 0.079 0.000 1.027 108 E CA -0.022 56.447 56.400 0.115 0.000 0.900 108 E CB 0.881 30.690 29.700 0.181 0.000 0.993 108 E HN 0.265 nan 8.360 nan 0.000 0.482 109 A N 1.665 124.535 122.820 0.082 0.000 2.282 109 A HA 0.369 4.691 4.320 0.003 0.000 0.319 109 A C 0.011 177.573 177.584 -0.037 0.000 1.121 109 A CA -0.689 51.329 52.037 -0.032 0.000 0.836 109 A CB 0.727 19.734 19.000 0.011 0.000 1.146 109 A HN -0.135 nan 8.150 nan 0.000 0.494 110 K N 1.309 121.677 120.400 -0.053 0.000 2.249 110 K HA 0.380 4.702 4.320 0.003 0.000 0.280 110 K C -0.535 176.012 176.600 -0.088 0.000 1.033 110 K CA -0.090 56.132 56.287 -0.109 0.000 0.946 110 K CB 0.762 33.194 32.500 -0.114 0.000 1.005 110 K HN 0.477 nan 8.250 nan 0.000 0.469 111 I N 3.414 123.868 120.570 -0.194 0.000 2.412 111 I HA 0.305 4.477 4.170 0.003 0.000 0.296 111 I C -0.417 175.600 176.117 -0.166 0.000 0.987 111 I CA -0.855 60.418 61.300 -0.045 0.000 1.180 111 I CB 0.701 38.677 38.000 -0.041 0.000 1.340 111 I HN 0.447 nan 8.210 nan 0.000 0.455 112 Y N 3.779 124.220 120.300 0.234 0.000 2.391 112 Y HA 0.359 4.911 4.550 0.003 0.000 0.341 112 Y C 0.324 176.409 175.900 0.308 0.000 0.965 112 Y CA -0.834 57.423 58.100 0.261 0.000 1.067 112 Y CB 2.071 40.717 38.460 0.309 0.000 1.199 112 Y HN 0.400 nan 8.280 nan 0.000 0.450 113 K N 2.998 123.611 120.400 0.355 0.000 2.248 113 K HA 0.421 4.742 4.320 0.003 0.000 0.281 113 K C -0.394 176.271 176.600 0.108 0.000 1.054 113 K CA -0.137 56.237 56.287 0.146 0.000 0.903 113 K CB 0.744 33.294 32.500 0.083 0.000 1.077 113 K HN 0.895 nan 8.250 nan 0.000 0.474 114 T N 0.357 114.939 114.554 0.046 0.000 2.883 114 T HA 0.323 4.674 4.350 0.003 0.000 0.284 114 T C 0.778 175.451 174.700 -0.045 0.000 1.041 114 T CA -0.803 61.318 62.100 0.035 0.000 1.007 114 T CB 1.218 70.169 68.868 0.139 0.000 1.220 114 T HN 0.565 nan 8.240 nan 0.000 0.552 115 K N 0.017 120.372 120.400 -0.075 0.000 2.442 115 K HA 0.028 4.350 4.320 0.003 0.000 0.198 115 K C 1.365 177.936 176.600 -0.049 0.000 1.042 115 K CA 1.026 57.264 56.287 -0.083 0.000 0.958 115 K CB 0.058 32.487 32.500 -0.119 0.000 0.766 115 K HN 0.639 nan 8.250 nan 0.000 0.474 116 E N -0.379 119.819 120.200 -0.003 0.000 2.526 116 E HA 0.142 4.494 4.350 0.003 0.000 0.208 116 E C 0.517 177.138 176.600 0.035 0.000 0.997 116 E CA -0.051 56.375 56.400 0.044 0.000 0.961 116 E CB 1.125 30.903 29.700 0.130 0.000 1.030 116 E HN 0.306 nan 8.360 nan 0.000 0.483 117 G N 0.624 109.407 108.800 -0.027 0.000 2.318 117 G HA2 -0.159 3.803 3.960 0.003 0.000 0.367 117 G HA3 -0.159 3.803 3.960 0.003 0.000 0.367 117 G C -1.457 173.388 174.900 -0.093 0.000 1.260 117 G CA -1.094 43.940 45.100 -0.110 0.000 1.055 117 G HN 0.052 nan 8.290 nan 0.000 0.484 118 Y N -0.561 119.827 120.300 0.146 0.000 2.304 118 Y HA 0.642 5.194 4.550 0.003 0.000 0.327 118 Y C 0.714 176.735 175.900 0.201 0.000 1.209 118 Y CA -0.202 57.999 58.100 0.170 0.000 1.299 118 Y CB 1.606 40.148 38.460 0.136 0.000 1.249 118 Y HN 0.643 nan 8.280 nan 0.000 0.519 119 L N 2.958 124.442 121.223 0.434 0.000 2.349 119 L HA 0.857 5.199 4.340 0.003 0.000 0.278 119 L C -0.949 176.135 176.870 0.357 0.000 0.996 119 L CA -0.652 54.393 54.840 0.341 0.000 0.825 119 L CB 1.214 43.463 42.059 0.317 0.000 1.243 119 L HN 0.624 nan 8.230 nan 0.000 0.412 120 A N 5.178 128.157 122.820 0.265 0.000 2.287 120 A HA 0.765 5.087 4.320 0.003 0.000 0.317 120 A C -1.192 176.453 177.584 0.100 0.000 1.220 120 A CA -0.516 51.655 52.037 0.223 0.000 0.835 120 A CB 1.188 20.341 19.000 0.254 0.000 1.180 120 A HN 0.537 nan 8.150 nan 0.000 0.500 121 V N 3.114 123.048 119.914 0.034 0.000 2.350 121 V HA 0.651 4.773 4.120 0.003 0.000 0.285 121 V C 0.855 176.737 176.094 -0.354 0.000 1.014 121 V CA 0.013 62.224 62.300 -0.149 0.000 0.831 121 V CB 1.167 32.959 31.823 -0.052 0.000 1.000 121 V HN 1.101 nan 8.190 nan 0.000 0.433 122 G N 2.574 110.842 108.800 -0.887 0.000 2.613 122 G HA2 0.311 4.273 3.960 0.003 0.000 0.303 122 G HA3 0.311 4.273 3.960 0.003 0.000 0.303 122 G C 0.502 175.133 174.900 -0.447 0.000 1.312 122 G CA -0.534 43.985 45.100 -0.968 0.000 1.036 122 G HN 0.518 nan 8.290 nan 0.000 0.513 123 N N -1.041 117.541 118.700 -0.196 0.000 2.331 123 N HA -0.051 4.691 4.740 0.003 0.000 0.180 123 N C 1.149 176.735 175.510 0.128 0.000 1.019 123 N CA 1.307 54.400 53.050 0.071 0.000 0.881 123 N CB -0.102 38.485 38.487 0.167 0.000 0.972 123 N HN 0.712 nan 8.380 nan 0.000 0.435 124 Y N -1.719 118.413 120.300 -0.279 0.000 2.672 124 Y HA 0.399 4.951 4.550 0.003 0.000 0.252 124 Y C -0.389 174.861 175.900 -1.084 0.000 1.132 124 Y CA -1.327 56.411 58.100 -0.604 0.000 1.228 124 Y CB -0.231 38.114 38.460 -0.191 0.000 1.310 124 Y HN -0.127 nan 8.280 nan 0.000 0.549 125 F N -0.310 118.881 119.950 -1.266 0.000 2.668 125 F HA 0.825 5.354 4.527 0.004 0.000 0.309 125 F C -1.901 173.830 175.800 -0.115 0.000 1.117 125 F CA -2.449 55.081 58.000 -0.783 0.000 0.951 125 F CB 1.267 39.857 39.000 -0.684 0.000 1.323 125 F HN -0.193 nan 8.300 nan 0.000 0.451 126 I N 3.066 123.867 120.570 0.385 0.000 2.499 126 I HA 0.402 4.573 4.170 0.003 0.000 0.288 126 I C -1.595 174.797 176.117 0.459 0.000 1.048 126 I CA -0.923 60.580 61.300 0.339 0.000 1.062 126 I CB 2.111 40.263 38.000 0.255 0.000 1.238 126 I HN 0.691 nan 8.210 nan 0.000 0.426 127 L N 7.254 128.705 121.223 0.381 0.000 2.272 127 L HA 0.526 4.868 4.340 0.003 0.000 0.289 127 L C -0.671 176.345 176.870 0.243 0.000 1.032 127 L CA 0.104 55.118 54.840 0.290 0.000 0.810 127 L CB 0.840 43.042 42.059 0.238 0.000 1.205 127 L HN 0.591 nan 8.230 nan 0.000 0.422 128 D N 5.172 125.710 120.400 0.230 0.000 2.326 128 D HA 0.487 5.129 4.640 0.003 0.000 0.248 128 D C -2.353 174.054 176.300 0.179 0.000 1.001 128 D CA -2.198 51.916 54.000 0.191 0.000 0.961 128 D CB 1.266 42.160 40.800 0.157 0.000 1.183 128 D HN 0.360 nan 8.370 nan 0.000 0.502 129 P HA 0.086 nan 4.420 nan 0.000 0.249 129 P C 0.431 177.820 177.300 0.148 0.000 1.241 129 P CA 0.212 63.418 63.100 0.177 0.000 0.781 129 P CB 0.217 32.032 31.700 0.192 0.000 1.088 130 R N -0.556 120.026 120.500 0.138 0.000 2.359 130 R HA 0.292 4.634 4.340 0.003 0.000 0.231 130 R C 1.075 177.420 176.300 0.075 0.000 0.913 130 R CA 0.491 56.655 56.100 0.106 0.000 1.075 130 R CB -0.255 30.107 30.300 0.104 0.000 1.087 130 R HN 0.132 nan 8.270 nan 0.000 0.515 131 G N 1.911 110.761 108.800 0.084 0.000 2.182 131 G HA2 -0.312 3.650 3.960 0.003 0.000 0.248 131 G HA3 -0.312 3.650 3.960 0.003 0.000 0.248 131 G C -0.290 174.632 174.900 0.037 0.000 1.042 131 G CA -0.153 44.986 45.100 0.065 0.000 0.775 131 G HN 0.268 nan 8.290 nan 0.000 0.501 132 R N -1.022 119.491 120.500 0.022 0.000 2.514 132 R HA 0.717 5.058 4.340 0.003 0.000 0.301 132 R C -0.708 175.559 176.300 -0.055 0.000 0.962 132 R CA -1.001 55.039 56.100 -0.100 0.000 0.882 132 R CB 1.958 32.092 30.300 -0.277 0.000 1.143 132 R HN 0.219 nan 8.270 nan 0.000 0.452 133 L N 3.432 124.610 121.223 -0.074 0.000 2.325 133 L HA 0.514 4.856 4.340 0.003 0.000 0.281 133 L C -1.576 175.317 176.870 0.039 0.000 1.004 133 L CA -0.261 54.627 54.840 0.080 0.000 0.823 133 L CB 0.893 43.027 42.059 0.125 0.000 1.236 133 L HN 0.451 nan 8.230 nan 0.000 0.415 134 F N 5.841 125.963 119.950 0.287 0.000 2.450 134 F HA 0.647 5.177 4.527 0.004 0.000 0.332 134 F C 0.340 176.325 175.800 0.309 0.000 1.093 134 F CA -0.656 57.553 58.000 0.348 0.000 1.003 134 F CB 1.501 40.725 39.000 0.374 0.000 1.151 134 F HN 0.438 nan 8.300 nan 0.000 0.474 135 I N 1.114 121.955 120.570 0.452 0.000 2.689 135 I HA 0.868 5.039 4.170 0.003 0.000 0.299 135 I C -1.407 174.883 176.117 0.288 0.000 1.059 135 I CA -0.926 60.479 61.300 0.176 0.000 1.055 135 I CB 2.193 40.301 38.000 0.180 0.000 1.243 135 I HN 0.551 nan 8.210 nan 0.000 0.425 136 F N 2.093 122.191 119.950 0.247 0.000 2.741 136 F HA 0.509 5.038 4.527 0.004 0.000 0.313 136 F C 0.214 176.126 175.800 0.187 0.000 1.153 136 F CA -1.049 57.059 58.000 0.180 0.000 0.931 136 F CB 0.688 39.762 39.000 0.123 0.000 1.335 136 F HN 0.540 nan 8.300 nan 0.000 0.460 137 N N 0.450 119.381 118.700 0.385 0.000 2.392 137 N HA 0.043 4.785 4.740 0.003 0.000 0.177 137 N C -0.624 175.031 175.510 0.243 0.000 1.066 137 N CA 0.291 53.490 53.050 0.248 0.000 0.895 137 N CB 0.369 38.981 38.487 0.208 0.000 0.988 137 N HN 0.848 nan 8.380 nan 0.000 0.457 138 K N -1.234 119.366 120.400 0.333 0.000 2.551 138 K HA 0.439 4.761 4.320 0.003 0.000 0.269 138 K C -2.798 173.992 176.600 0.316 0.000 0.949 138 K CA -1.524 54.916 56.287 0.256 0.000 0.849 138 K CB 2.270 34.868 32.500 0.164 0.000 1.411 138 K HN -0.396 nan 8.250 nan 0.000 0.432 139 P HA -0.213 nan 4.420 nan 0.000 0.218 139 P C 1.164 178.514 177.300 0.084 0.000 1.148 139 P CA 1.571 64.800 63.100 0.214 0.000 0.822 139 P CB 0.099 31.877 31.700 0.130 0.000 0.784 140 S N -1.021 114.705 115.700 0.042 0.000 2.474 140 S HA -0.102 4.369 4.470 0.003 0.000 0.235 140 S C 1.828 176.354 174.600 -0.123 0.000 0.997 140 S CA 0.821 59.004 58.200 -0.029 0.000 0.949 140 S CB -1.562 61.638 63.200 -0.000 0.000 0.766 140 S HN 0.117 nan 8.310 nan 0.000 0.517 141 I N 1.960 122.427 120.570 -0.172 0.000 2.614 141 I HA -0.087 4.084 4.170 0.003 0.000 0.258 141 I C 2.893 178.565 176.117 -0.741 0.000 1.189 141 I CA 0.749 61.817 61.300 -0.387 0.000 1.462 141 I CB -0.591 37.220 38.000 -0.314 0.000 1.092 141 I HN 0.389 nan 8.210 nan 0.000 0.442 142 A N 1.380 123.702 122.820 -0.831 0.000 1.883 142 A HA -0.273 4.048 4.320 0.003 0.000 0.217 142 A C 2.052 179.335 177.584 -0.502 0.000 1.186 142 A CA 2.301 53.889 52.037 -0.748 0.000 0.624 142 A CB -1.045 17.758 19.000 -0.327 0.000 0.822 142 A HN 0.526 nan 8.150 nan 0.000 0.444 143 N N -0.586 117.911 118.700 -0.339 0.000 2.223 143 N HA -0.145 4.597 4.740 0.003 0.000 0.185 143 N C 1.654 177.005 175.510 -0.266 0.000 1.016 143 N CA 1.239 54.131 53.050 -0.264 0.000 0.863 143 N CB -0.141 38.255 38.487 -0.151 0.000 0.983 143 N HN 0.525 nan 8.380 nan 0.000 0.429 144 K N 0.667 120.914 120.400 -0.255 0.000 2.097 144 K HA -0.023 4.299 4.320 0.003 0.000 0.205 144 K C 1.834 178.329 176.600 -0.175 0.000 1.050 144 K CA 0.790 56.976 56.287 -0.169 0.000 0.938 144 K CB 0.038 32.482 32.500 -0.092 0.000 0.718 144 K HN 0.200 nan 8.250 nan 0.000 0.442 145 I N 1.117 121.488 120.570 -0.332 0.000 2.233 145 I HA -0.246 3.925 4.170 0.003 0.000 0.243 145 I C 2.098 177.941 176.117 -0.458 0.000 1.093 145 I CA 1.062 62.103 61.300 -0.431 0.000 1.380 145 I CB -0.221 37.322 38.000 -0.763 0.000 1.067 145 I HN 0.060 nan 8.210 nan 0.000 0.413 146 L N 0.555 121.470 121.223 -0.513 0.000 2.187 146 L HA -0.234 4.108 4.340 0.003 0.000 0.213 146 L C 2.453 179.121 176.870 -0.338 0.000 1.100 146 L CA 1.307 55.826 54.840 -0.535 0.000 0.765 146 L CB -0.647 40.999 42.059 -0.687 0.000 0.904 146 L HN 0.209 nan 8.230 nan 0.000 0.437 147 K N -0.588 119.589 120.400 -0.372 0.000 2.160 147 K HA -0.198 4.124 4.320 0.003 0.000 0.206 147 K C 1.198 177.485 176.600 -0.521 0.000 1.047 147 K CA 1.647 57.618 56.287 -0.527 0.000 0.930 147 K CB -0.031 31.856 32.500 -1.021 0.000 0.720 147 K HN 0.304 nan 8.250 nan 0.000 0.450 148 Y N -0.846 119.415 120.300 -0.065 0.000 2.527 148 Y HA 0.190 4.741 4.550 0.002 0.000 0.247 148 Y C 1.373 177.227 175.900 -0.077 0.000 1.138 148 Y CA -0.715 57.400 58.100 0.025 0.000 1.228 148 Y CB -0.111 38.492 38.460 0.237 0.000 1.252 148 Y HN -0.024 nan 8.280 nan 0.000 0.531 149 I N -3.283 117.122 120.570 -0.275 0.000 2.850 149 I HA -0.095 4.077 4.170 0.003 0.000 0.266 149 I C 0.133 175.904 176.117 -0.575 0.000 1.257 149 I CA 0.649 61.669 61.300 -0.466 0.000 1.465 149 I CB -0.130 37.412 38.000 -0.764 0.000 1.091 149 I HN -0.057 nan 8.210 nan 0.000 0.467 150 W N 3.787 125.116 121.300 0.047 0.000 2.335 150 W HA 0.483 5.143 4.660 0.001 0.000 0.307 150 W C 0.330 176.771 176.519 -0.130 0.000 1.117 150 W CA -0.494 56.840 57.345 -0.017 0.000 1.228 150 W CB 0.543 29.978 29.460 -0.042 0.000 1.240 150 W HN 0.003 nan 8.180 nan 0.000 0.468 151 K N 0.791 121.251 120.400 0.099 0.000 5.377 151 K HA -0.218 4.104 4.320 0.003 0.000 0.932 151 K C -0.428 176.354 176.600 0.303 0.000 2.100 151 K CA 0.007 56.323 56.287 0.049 0.000 1.318 151 K CB -1.102 31.055 32.500 -0.572 0.000 2.488 151 K HN 0.868 nan 8.250 nan 0.000 0.253 152 W N 0.000 121.313 121.300 0.022 0.000 2.388 152 W HA 0.000 4.661 4.660 0.002 0.000 0.303 152 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 152 W CB 0.000 29.475 29.460 0.025 0.000 1.126 152 W HN 0.000 nan 8.180 nan 0.000 0.535