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 1b5g_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.047 0.000 1.063 16 I CA 0.000 61.328 61.300 0.046 0.000 1.566 16 I CB 0.000 38.012 38.000 0.019 0.000 1.214 17 V N 5.668 125.616 119.914 0.057 0.000 2.394 17 V HA 0.474 4.541 4.120 -0.088 0.000 0.282 17 V C 0.649 176.778 176.094 0.058 0.000 1.031 17 V CA -0.413 61.919 62.300 0.053 0.000 0.881 17 V CB 1.192 33.047 31.823 0.053 0.000 0.982 17 V HN 0.839 nan 8.190 nan 0.000 0.451 18 E N 1.919 122.148 120.200 0.048 0.000 2.416 18 E HA -0.165 4.132 4.350 -0.088 0.000 0.249 18 E C 0.476 177.108 176.600 0.053 0.000 1.124 18 E CA 0.963 57.392 56.400 0.049 0.000 0.732 18 E CB -1.068 28.666 29.700 0.058 0.000 1.286 18 E HN 1.014 nan 8.360 nan 0.000 0.394 19 G N -0.306 108.518 108.800 0.041 0.000 2.795 19 G HA2 0.760 4.668 3.960 -0.088 0.000 0.267 19 G HA3 0.760 4.668 3.960 -0.088 0.000 0.267 19 G C -0.224 174.688 174.900 0.019 0.000 1.362 19 G CA 0.288 45.407 45.100 0.032 0.000 1.048 19 G HN 0.280 nan 8.290 nan 0.000 0.547 20 S N -1.002 114.702 115.700 0.008 0.000 2.618 20 S HA 0.511 4.929 4.470 -0.088 0.000 0.277 20 S C -1.574 173.021 174.600 -0.008 0.000 1.138 20 S CA -0.919 57.285 58.200 0.006 0.000 0.844 20 S CB 2.008 65.216 63.200 0.013 0.000 1.127 20 S HN 0.409 nan 8.310 nan 0.000 0.474 21 D N 1.499 121.899 120.400 -0.000 0.000 2.472 21 D HA 0.467 5.054 4.640 -0.088 0.000 0.237 21 D C 0.513 176.822 176.300 0.016 0.000 1.141 21 D CA 0.429 54.428 54.000 -0.002 0.000 0.875 21 D CB 0.723 41.544 40.800 0.034 0.000 1.192 21 D HN 0.825 nan 8.370 nan 0.000 0.450 22 A N 2.556 125.386 122.820 0.017 0.000 2.313 22 A HA 0.228 4.496 4.320 -0.088 0.000 0.261 22 A C 0.482 178.152 177.584 0.142 0.000 1.090 22 A CA -0.405 51.653 52.037 0.034 0.000 0.807 22 A CB 0.409 19.390 19.000 -0.032 0.000 1.055 22 A HN 0.538 nan 8.150 nan 0.000 0.492 23 E N 0.343 120.560 120.200 0.028 0.000 2.349 23 E HA 0.272 4.570 4.350 -0.088 0.000 0.262 23 E C -0.318 176.219 176.600 -0.105 0.000 1.088 23 E CA -0.639 55.744 56.400 -0.029 0.000 0.899 23 E CB 0.663 30.333 29.700 -0.049 0.000 1.044 23 E HN 0.449 nan 8.360 nan 0.000 0.420 24 I N 1.620 122.068 120.570 -0.202 0.000 2.648 24 I HA -0.005 4.112 4.170 -0.088 0.000 0.284 24 I C 1.535 177.592 176.117 -0.099 0.000 1.153 24 I CA 0.884 62.043 61.300 -0.235 0.000 1.426 24 I CB -0.305 37.590 38.000 -0.174 0.000 1.381 24 I HN 0.929 nan 8.210 nan 0.000 0.571 25 G N 5.106 113.876 108.800 -0.051 0.000 2.168 25 G HA2 -0.343 3.564 3.960 -0.088 0.000 0.263 25 G HA3 -0.343 3.564 3.960 -0.088 0.000 0.263 25 G C 1.034 175.777 174.900 -0.261 0.000 0.977 25 G CA 0.672 45.693 45.100 -0.131 0.000 0.659 25 G HN 0.613 nan 8.290 nan 0.000 0.533 26 M N 0.159 119.607 119.600 -0.254 0.000 2.117 26 M HA 0.017 4.444 4.480 -0.088 0.000 0.262 26 M C 0.769 176.707 176.300 -0.604 0.000 1.065 26 M CA 2.062 57.158 55.300 -0.340 0.000 1.114 26 M CB 0.045 32.512 32.600 -0.221 0.000 1.361 26 M HN 0.330 nan 8.290 nan 0.000 0.408 27 S N 0.526 115.813 115.700 -0.689 0.000 2.158 27 S HA 0.296 4.713 4.470 -0.088 0.000 0.160 27 S C -2.001 171.900 174.600 -1.165 0.000 1.693 27 S CA -1.109 56.360 58.200 -1.219 0.000 1.251 27 S CB 0.837 63.590 63.200 -0.746 0.000 1.153 27 S HN 0.263 nan 8.310 nan 0.000 0.439 28 P HA -0.026 nan 4.420 nan 0.000 0.234 28 P C 0.490 177.636 177.300 -0.258 0.000 1.167 28 P CA 0.559 63.351 63.100 -0.514 0.000 0.763 28 P CB -0.295 31.198 31.700 -0.345 0.000 0.835 29 W N -0.839 120.451 121.300 -0.017 0.000 3.197 29 W HA 0.394 5.007 4.660 -0.079 0.000 0.274 29 W C 0.614 177.157 176.519 0.040 0.000 1.297 29 W CA -0.584 56.760 57.345 -0.001 0.000 1.662 29 W CB -1.401 28.046 29.460 -0.023 0.000 1.106 29 W HN -0.167 nan 8.180 nan 0.000 0.663 30 Q N 2.410 122.221 119.800 0.020 0.000 2.255 30 Q HA 0.264 4.552 4.340 -0.088 0.000 0.280 30 Q C -0.700 175.441 176.000 0.235 0.000 1.068 30 Q CA 0.282 56.149 55.803 0.105 0.000 0.911 30 Q CB 0.766 29.455 28.738 -0.081 0.000 1.157 30 Q HN 0.131 nan 8.270 nan 0.000 0.380 31 V N 5.770 125.858 119.914 0.289 0.000 2.628 31 V HA 0.448 4.515 4.120 -0.088 0.000 0.306 31 V C -0.212 176.106 176.094 0.374 0.000 1.045 31 V CA -0.888 61.587 62.300 0.291 0.000 0.905 31 V CB 1.776 33.735 31.823 0.227 0.000 0.997 31 V HN 0.942 nan 8.190 nan 0.000 0.436 32 M N 4.931 124.691 119.600 0.268 0.000 2.205 32 M HA 0.539 4.966 4.480 -0.088 0.000 0.344 32 M C -1.388 175.019 176.300 0.178 0.000 1.085 32 M CA -0.553 54.868 55.300 0.201 0.000 1.001 32 M CB 1.190 33.713 32.600 -0.128 0.000 1.626 32 M HN 0.627 nan 8.290 nan 0.000 0.442 33 L N 5.827 127.165 121.223 0.191 0.000 2.283 33 L HA 0.386 4.673 4.340 -0.088 0.000 0.287 33 L C -1.644 175.334 176.870 0.180 0.000 1.073 33 L CA -0.178 54.757 54.840 0.159 0.000 0.822 33 L CB 0.399 42.530 42.059 0.119 0.000 1.186 33 L HN 0.730 nan 8.230 nan 0.000 0.436 34 F N 5.133 125.085 119.950 0.004 0.000 2.493 34 F HA 0.476 4.961 4.527 -0.069 0.000 0.329 34 F C 0.383 176.175 175.800 -0.013 0.000 1.126 34 F CA -0.573 57.417 58.000 -0.016 0.000 0.937 34 F CB 1.203 40.183 39.000 -0.033 0.000 1.146 34 F HN 0.415 nan 8.300 nan 0.000 0.442 35 R N 1.672 121.832 120.500 -0.568 0.000 2.571 35 R HA 0.352 4.639 4.340 -0.088 0.000 0.259 35 R C -0.181 175.849 176.300 -0.450 0.000 1.226 35 R CA -0.579 55.270 56.100 -0.417 0.000 1.157 35 R CB 0.919 30.995 30.300 -0.373 0.000 1.220 35 R HN 0.630 nan 8.270 nan 0.000 0.605 36 S N 2.173 117.819 115.700 -0.091 0.000 2.506 36 S HA 0.083 4.500 4.470 -0.088 0.000 0.291 36 S C -1.926 172.622 174.600 -0.087 0.000 1.230 36 S CA -1.140 57.014 58.200 -0.076 0.000 1.107 36 S CB 0.235 63.408 63.200 -0.045 0.000 0.942 36 S HN 0.288 nan 8.310 nan 0.000 0.502 37 P HA 0.148 nan 4.420 nan 0.000 0.274 37 P C -0.749 176.443 177.300 -0.179 0.000 1.237 37 P CA -0.467 62.574 63.100 -0.098 0.000 0.793 37 P CB 0.437 32.091 31.700 -0.076 0.000 0.977 38 Q N 1.374 121.079 119.800 -0.157 0.000 2.307 38 Q HA 0.197 4.484 4.340 -0.088 0.000 0.261 38 Q C -0.045 175.698 176.000 -0.429 0.000 1.051 38 Q CA 0.319 55.934 55.803 -0.313 0.000 0.911 38 Q CB 0.239 29.042 28.738 0.108 0.000 1.227 38 Q HN 0.491 nan 8.270 nan 0.000 0.418 39 E N 1.620 121.294 120.200 -0.876 0.000 2.380 39 E HA 0.267 4.564 4.350 -0.088 0.000 0.281 39 E C -1.433 174.891 176.600 -0.461 0.000 0.999 39 E CA -1.004 55.127 56.400 -0.447 0.000 0.800 39 E CB 0.659 30.223 29.700 -0.227 0.000 1.228 39 E HN 0.336 nan 8.360 nan 0.000 0.436 40 L N 2.588 123.750 121.223 -0.101 0.000 2.513 40 L HA 0.085 4.373 4.340 -0.088 0.000 0.272 40 L C -0.289 176.572 176.870 -0.014 0.000 1.187 40 L CA -0.021 54.836 54.840 0.030 0.000 0.895 40 L CB 0.584 42.702 42.059 0.099 0.000 1.147 40 L HN 0.836 nan 8.230 nan 0.000 0.483 41 L N 4.775 126.000 121.223 0.002 0.000 2.189 41 L HA 0.307 4.594 4.340 -0.088 0.000 0.199 41 L C 0.342 177.251 176.870 0.065 0.000 1.074 41 L CA 1.031 55.877 54.840 0.010 0.000 0.783 41 L CB 0.276 42.327 42.059 -0.013 0.000 0.955 41 L HN 0.828 nan 8.230 nan 0.000 0.460 42 c N -3.130 115.530 118.600 0.100 0.000 3.249 42 c HA 0.645 5.162 4.570 -0.088 0.000 0.350 42 c C 0.393 174.595 174.090 0.187 0.000 1.431 42 c CA -0.885 55.518 56.329 0.123 0.000 1.209 42 c CB 0.796 43.341 42.510 0.057 0.000 1.546 42 c HN 0.460 nan 8.230 nan 0.000 0.450 43 G N -0.036 108.881 108.800 0.195 0.000 2.537 43 G HA2 0.896 4.804 3.960 -0.088 0.000 0.297 43 G HA3 0.896 4.804 3.960 -0.088 0.000 0.297 43 G C -0.610 174.405 174.900 0.193 0.000 1.310 43 G CA 0.403 45.650 45.100 0.245 0.000 1.027 43 G HN 1.770 nan 8.290 nan 0.000 0.505 44 A N -1.345 121.602 122.820 0.211 0.000 2.483 44 A HA 0.805 5.072 4.320 -0.088 0.000 0.294 44 A C -0.475 177.241 177.584 0.219 0.000 1.077 44 A CA 0.239 52.392 52.037 0.192 0.000 0.633 44 A CB 0.827 19.936 19.000 0.181 0.000 1.318 44 A HN 2.209 nan 8.150 nan 0.000 0.455 45 S N -0.303 115.527 115.700 0.216 0.000 2.564 45 S HA 0.713 5.130 4.470 -0.088 0.000 0.274 45 S C -1.097 173.636 174.600 0.223 0.000 1.124 45 S CA -0.680 57.666 58.200 0.244 0.000 0.869 45 S CB 1.490 64.831 63.200 0.234 0.000 1.105 45 S HN 1.339 nan 8.310 nan 0.000 0.472 46 L N 3.427 124.795 121.223 0.242 0.000 2.281 46 L HA 0.455 4.742 4.340 -0.088 0.000 0.285 46 L C 0.689 177.649 176.870 0.150 0.000 1.074 46 L CA -0.523 54.438 54.840 0.203 0.000 0.817 46 L CB 0.914 43.089 42.059 0.192 0.000 1.168 46 L HN 0.988 nan 8.230 nan 0.000 0.434 47 I N 0.857 121.518 120.570 0.150 0.000 4.035 47 I HA 0.208 4.325 4.170 -0.088 0.000 0.321 47 I C 0.576 176.755 176.117 0.104 0.000 1.289 47 I CA -0.010 61.347 61.300 0.095 0.000 1.236 47 I CB 0.641 38.696 38.000 0.091 0.000 1.076 47 I HN 0.567 nan 8.210 nan 0.000 0.418 48 S N 0.626 116.439 115.700 0.189 0.000 2.703 48 S HA 0.177 4.594 4.470 -0.088 0.000 0.273 48 S C -0.103 174.714 174.600 0.362 0.000 1.178 48 S CA -0.003 58.349 58.200 0.253 0.000 0.838 48 S CB 0.864 64.231 63.200 0.278 0.000 1.178 48 S HN 0.291 nan 8.310 nan 0.000 0.494 49 D N -0.111 120.560 120.400 0.452 0.000 2.371 49 D HA 0.022 4.609 4.640 -0.088 0.000 0.221 49 D C 1.082 177.478 176.300 0.161 0.000 0.986 49 D CA 0.459 54.672 54.000 0.355 0.000 0.899 49 D CB -0.116 40.696 40.800 0.021 0.000 0.902 49 D HN 0.419 nan 8.370 nan 0.000 0.530 50 R N -1.367 119.213 120.500 0.134 0.000 2.531 50 R HA 0.167 4.454 4.340 -0.088 0.000 0.316 50 R C -0.911 175.222 176.300 -0.278 0.000 0.955 50 R CA -0.230 55.809 56.100 -0.101 0.000 1.120 50 R CB 0.561 30.732 30.300 -0.214 0.000 1.361 50 R HN 0.075 nan 8.270 nan 0.000 0.534 51 W N 0.165 121.526 121.300 0.100 0.000 2.739 51 W HA 0.466 5.073 4.660 -0.087 0.000 0.331 51 W C -0.495 176.085 176.519 0.103 0.000 1.049 51 W CA -0.684 56.715 57.345 0.090 0.000 1.234 51 W CB 1.829 31.325 29.460 0.060 0.000 1.404 51 W HN -0.395 nan 8.180 nan 0.000 0.477 52 V N 4.543 124.677 119.914 0.367 0.000 2.628 52 V HA 0.485 4.553 4.120 -0.088 0.000 0.306 52 V C -0.925 175.341 176.094 0.287 0.000 1.045 52 V CA -1.083 61.381 62.300 0.273 0.000 0.905 52 V CB 1.777 33.722 31.823 0.204 0.000 0.997 52 V HN 0.355 nan 8.190 nan 0.000 0.436 53 L N 4.138 125.504 121.223 0.238 0.000 2.322 53 L HA 0.872 5.159 4.340 -0.088 0.000 0.281 53 L C -0.127 176.857 176.870 0.190 0.000 1.014 53 L CA 0.885 55.857 54.840 0.221 0.000 0.815 53 L CB 1.870 44.046 42.059 0.195 0.000 1.247 53 L HN 0.836 nan 8.230 nan 0.000 0.421 54 T N 2.808 117.464 114.554 0.170 0.000 2.647 54 T HA 0.803 5.101 4.350 -0.088 0.000 0.295 54 T C -1.320 173.419 174.700 0.065 0.000 1.126 54 T CA -0.061 62.107 62.100 0.112 0.000 1.040 54 T CB 1.202 70.122 68.868 0.087 0.000 1.472 54 T HN 0.856 nan 8.240 nan 0.000 0.500 55 A N 0.661 123.464 122.820 -0.027 0.000 2.331 55 A HA 0.688 4.955 4.320 -0.088 0.000 0.283 55 A C 1.466 178.920 177.584 -0.217 0.000 1.142 55 A CA 0.285 52.252 52.037 -0.116 0.000 0.812 55 A CB 0.194 19.038 19.000 -0.260 0.000 1.074 55 A HN 1.152 nan 8.150 nan 0.000 0.497 56 A N 1.467 124.120 122.820 -0.278 0.000 1.972 56 A HA -0.175 4.093 4.320 -0.088 0.000 0.219 56 A C 1.774 179.102 177.584 -0.426 0.000 1.169 56 A CA 1.779 53.540 52.037 -0.460 0.000 0.635 56 A CB -0.984 17.460 19.000 -0.927 0.000 0.810 56 A HN 1.101 nan 8.150 nan 0.000 0.446 57 H N -2.211 116.706 119.070 -0.256 0.000 2.545 57 H HA -0.042 4.462 4.556 -0.087 0.000 0.282 57 H C 1.637 176.976 175.328 0.018 0.000 1.020 57 H CA 1.222 57.277 56.048 0.013 0.000 1.243 57 H CB -0.520 29.339 29.762 0.162 0.000 1.377 57 H HN 0.419 nan 8.280 nan 0.000 0.581 58 c N 1.106 119.510 118.600 -0.326 0.000 2.468 58 c HA 0.222 4.739 4.570 -0.088 0.000 0.277 58 c C 1.417 175.470 174.090 -0.061 0.000 1.400 58 c CA -0.222 56.004 56.329 -0.172 0.000 1.770 58 c CB -0.620 41.774 42.510 -0.193 0.000 1.905 58 c HN 0.347 nan 8.230 nan 0.000 0.519 59 L N 0.240 121.424 121.223 -0.066 0.000 2.365 59 L HA 0.467 4.755 4.340 -0.088 0.000 0.267 59 L C 0.645 177.497 176.870 -0.029 0.000 1.033 59 L CA -0.109 54.708 54.840 -0.038 0.000 0.802 59 L CB 0.856 42.894 42.059 -0.035 0.000 1.267 59 L HN 0.094 nan 8.230 nan 0.000 0.457 60 T N -3.866 110.666 114.554 -0.036 0.000 2.952 60 T HA 0.255 4.553 4.350 -0.088 0.000 0.286 60 T C 0.850 175.527 174.700 -0.037 0.000 1.024 60 T CA -0.806 61.270 62.100 -0.041 0.000 1.029 60 T CB 1.475 70.318 68.868 -0.041 0.000 1.094 60 T HN 0.608 nan 8.240 nan 0.000 0.515 61 E N 1.653 121.825 120.200 -0.047 0.000 2.086 61 E HA -0.303 3.994 4.350 -0.088 0.000 0.205 61 E C 1.711 178.293 176.600 -0.030 0.000 1.027 61 E CA 1.903 58.277 56.400 -0.044 0.000 0.830 61 E CB -0.747 28.916 29.700 -0.061 0.000 0.751 61 E HN 0.773 nan 8.360 nan 0.000 0.456 62 N N 1.375 120.057 118.700 -0.030 0.000 2.289 62 N HA -0.137 4.550 4.740 -0.088 0.000 0.184 62 N C 1.168 176.666 175.510 -0.019 0.000 1.016 62 N CA 1.235 54.271 53.050 -0.023 0.000 0.872 62 N CB -0.103 38.369 38.487 -0.025 0.000 0.973 62 N HN 0.042 nan 8.380 nan 0.000 0.433 63 D N -0.380 120.005 120.400 -0.024 0.000 2.178 63 D HA 0.010 4.597 4.640 -0.088 0.000 0.202 63 D C 0.326 176.612 176.300 -0.023 0.000 0.974 63 D CA 0.672 54.656 54.000 -0.028 0.000 0.841 63 D CB 0.285 41.065 40.800 -0.034 0.000 0.953 63 D HN 0.326 nan 8.370 nan 0.000 0.478 64 L N -0.105 121.113 121.223 -0.007 0.000 2.313 64 L HA 0.483 4.770 4.340 -0.088 0.000 0.268 64 L C -0.701 176.198 176.870 0.049 0.000 1.010 64 L CA -1.000 53.849 54.840 0.015 0.000 0.814 64 L CB 1.787 43.855 42.059 0.016 0.000 1.304 64 L HN -0.220 nan 8.230 nan 0.000 0.441 65 L N 0.875 122.157 121.223 0.099 0.000 2.401 65 L HA 0.571 4.859 4.340 -0.088 0.000 0.266 65 L C -0.773 176.184 176.870 0.145 0.000 0.991 65 L CA -0.381 54.537 54.840 0.130 0.000 0.818 65 L CB 2.334 44.512 42.059 0.197 0.000 1.321 65 L HN 0.164 nan 8.230 nan 0.000 0.413 66 V N 4.342 124.318 119.914 0.102 0.000 2.347 66 V HA 0.522 4.590 4.120 -0.088 0.000 0.280 66 V C -0.258 175.880 176.094 0.073 0.000 1.021 66 V CA -0.610 61.750 62.300 0.100 0.000 0.847 66 V CB 1.346 33.220 31.823 0.086 0.000 0.990 66 V HN 0.619 nan 8.190 nan 0.000 0.444 67 R N 6.349 126.884 120.500 0.058 0.000 2.246 67 R HA 0.643 4.931 4.340 -0.088 0.000 0.332 67 R C -0.950 175.379 176.300 0.048 0.000 0.974 67 R CA -0.391 55.710 56.100 0.002 0.000 0.837 67 R CB 1.445 31.669 30.300 -0.126 0.000 1.145 67 R HN 0.580 nan 8.270 nan 0.000 0.467 68 I N 1.008 121.617 120.570 0.066 0.000 2.412 68 I HA 0.430 4.547 4.170 -0.088 0.000 0.296 68 I C 0.981 177.153 176.117 0.091 0.000 0.987 68 I CA -0.598 60.767 61.300 0.107 0.000 1.180 68 I CB 1.903 39.978 38.000 0.125 0.000 1.340 68 I HN 0.913 nan 8.210 nan 0.000 0.455 69 G N 3.853 112.727 108.800 0.123 0.000 2.132 69 G HA2 -0.204 3.704 3.960 -0.088 0.000 0.228 69 G HA3 -0.204 3.704 3.960 -0.088 0.000 0.228 69 G C 0.091 175.037 174.900 0.076 0.000 1.000 69 G CA -0.454 44.717 45.100 0.120 0.000 0.693 69 G HN 0.617 nan 8.290 nan 0.000 0.515 70 K N -1.168 119.313 120.400 0.136 0.000 2.126 70 K HA 0.553 4.820 4.320 -0.088 0.000 0.257 70 K C 0.771 177.594 176.600 0.372 0.000 1.007 70 K CA -0.203 56.170 56.287 0.144 0.000 0.928 70 K CB 1.114 33.596 32.500 -0.029 0.000 1.013 70 K HN 0.353 nan 8.250 nan 0.000 0.473 71 H N -0.427 118.753 119.070 0.185 0.000 1.955 71 H HA 0.084 4.576 4.556 -0.106 0.000 0.196 71 H C 0.070 175.581 175.328 0.306 0.000 0.891 71 H CA 0.260 56.446 56.048 0.230 0.000 1.001 71 H CB 0.344 30.136 29.762 0.050 0.000 1.195 71 H HN 0.497 nan 8.280 nan 0.000 0.384 72 S N 0.878 116.642 115.700 0.106 0.000 2.549 72 S HA 0.090 4.508 4.470 -0.088 0.000 0.279 72 S C 1.448 175.949 174.600 -0.165 0.000 1.321 72 S CA -0.233 57.961 58.200 -0.010 0.000 1.054 72 S CB 0.956 64.145 63.200 -0.018 0.000 0.899 72 S HN 0.531 nan 8.310 nan 0.000 0.497 73 R N 1.951 122.339 120.500 -0.186 0.000 2.061 73 R HA -0.080 4.208 4.340 -0.088 0.000 0.230 73 R C 2.258 178.371 176.300 -0.311 0.000 1.140 73 R CA 2.261 58.089 56.100 -0.453 0.000 0.940 73 R CB -0.977 29.242 30.300 -0.135 0.000 0.839 73 R HN 0.887 nan 8.270 nan 0.000 0.429 74 T N -0.848 113.623 114.554 -0.139 0.000 3.009 74 T HA 0.144 4.441 4.350 -0.088 0.000 0.258 74 T C 0.696 175.351 174.700 -0.075 0.000 1.063 74 T CA -0.332 61.721 62.100 -0.079 0.000 1.139 74 T CB -0.008 68.847 68.868 -0.021 0.000 0.890 74 T HN -0.001 nan 8.240 nan 0.000 0.471 75 R N 1.503 121.960 120.500 -0.072 0.000 2.679 75 R HA 0.300 4.588 4.340 -0.088 0.000 0.268 75 R C 0.082 176.345 176.300 -0.061 0.000 1.044 75 R CA -0.605 55.465 56.100 -0.050 0.000 1.105 75 R CB -0.316 29.950 30.300 -0.057 0.000 0.989 75 R HN 0.529 nan 8.270 nan 0.000 0.447 76 Y N 1.273 121.496 120.300 -0.127 0.000 2.771 76 Y HA 0.510 5.030 4.550 -0.050 0.000 0.389 76 Y C -0.156 175.673 175.900 -0.118 0.000 1.289 76 Y CA -0.874 57.135 58.100 -0.151 0.000 1.485 76 Y CB 0.868 39.244 38.460 -0.140 0.000 1.596 76 Y HN 0.545 nan 8.280 nan 0.000 0.721 77 R N 1.081 121.180 120.500 -0.667 0.000 2.647 77 R HA 0.213 4.501 4.340 -0.088 0.000 0.260 77 R C -0.904 175.246 176.300 -0.249 0.000 1.154 77 R CA 0.261 56.099 56.100 -0.437 0.000 1.029 77 R CB 0.231 30.452 30.300 -0.131 0.000 1.262 77 R HN 1.000 nan 8.270 nan 0.000 0.437 78 N N 1.996 120.591 118.700 -0.175 0.000 2.972 78 N HA -0.256 4.431 4.740 -0.088 0.000 0.225 78 N C 0.507 175.944 175.510 -0.121 0.000 0.883 78 N CA 1.460 54.450 53.050 -0.101 0.000 1.010 78 N CB -0.764 37.683 38.487 -0.067 0.000 1.052 78 N HN 0.494 nan 8.380 nan 0.000 0.598 79 I N 0.730 121.171 120.570 -0.216 0.000 3.196 79 I HA 0.001 4.118 4.170 -0.088 0.000 0.248 79 I C 1.212 177.234 176.117 -0.157 0.000 1.105 79 I CA 0.033 61.178 61.300 -0.258 0.000 1.482 79 I CB -0.047 37.676 38.000 -0.460 0.000 1.400 79 I HN 0.165 nan 8.210 nan 0.000 0.464 80 E N 3.323 123.399 120.200 -0.208 0.000 2.373 80 E HA 0.246 4.543 4.350 -0.088 0.000 0.263 80 E C -0.699 175.863 176.600 -0.063 0.000 1.073 80 E CA -0.339 55.984 56.400 -0.127 0.000 0.894 80 E CB 1.056 30.645 29.700 -0.184 0.000 1.008 80 E HN 0.127 nan 8.360 nan 0.000 0.420 81 K N 2.836 123.240 120.400 0.005 0.000 2.378 81 K HA 0.436 4.703 4.320 -0.088 0.000 0.252 81 K C -0.812 175.814 176.600 0.043 0.000 0.931 81 K CA -0.677 55.633 56.287 0.040 0.000 0.794 81 K CB 1.596 34.130 32.500 0.057 0.000 1.181 81 K HN 0.516 nan 8.250 nan 0.000 0.425 82 I N 2.100 122.699 120.570 0.049 0.000 2.404 82 I HA 0.342 4.459 4.170 -0.088 0.000 0.293 82 I C -0.209 175.928 176.117 0.034 0.000 0.992 82 I CA -0.586 60.735 61.300 0.035 0.000 1.149 82 I CB 1.844 39.861 38.000 0.029 0.000 1.315 82 I HN 0.558 nan 8.210 nan 0.000 0.446 83 S N 5.788 121.509 115.700 0.034 0.000 2.704 83 S HA 0.721 5.138 4.470 -0.088 0.000 0.296 83 S C -0.595 174.018 174.600 0.021 0.000 1.138 83 S CA -1.027 57.187 58.200 0.024 0.000 0.875 83 S CB 2.453 65.667 63.200 0.023 0.000 1.151 83 S HN 0.484 nan 8.310 nan 0.000 0.500 84 M N 1.537 121.140 119.600 0.004 0.000 2.508 84 M HA 0.493 4.920 4.480 -0.088 0.000 0.327 84 M C -1.229 175.059 176.300 -0.020 0.000 1.160 84 M CA -0.591 54.708 55.300 -0.003 0.000 0.980 84 M CB 1.276 33.870 32.600 -0.011 0.000 1.693 84 M HN 0.466 nan 8.290 nan 0.000 0.452 85 L N 1.064 122.275 121.223 -0.020 0.000 2.350 85 L HA 0.350 4.638 4.340 -0.088 0.000 0.275 85 L C 0.945 177.779 176.870 -0.061 0.000 1.099 85 L CA -0.365 54.450 54.840 -0.041 0.000 0.808 85 L CB 0.633 42.677 42.059 -0.025 0.000 1.149 85 L HN 0.825 nan 8.230 nan 0.000 0.442 86 E N 0.760 120.907 120.200 -0.088 0.000 2.201 86 E HA 0.092 4.390 4.350 -0.088 0.000 0.193 86 E C -0.087 176.443 176.600 -0.117 0.000 0.957 86 E CA 0.499 56.844 56.400 -0.093 0.000 0.858 86 E CB 0.793 30.427 29.700 -0.109 0.000 0.816 86 E HN 0.349 nan 8.360 nan 0.000 0.475 87 K N 0.342 120.658 120.400 -0.140 0.000 2.589 87 K HA 0.381 4.648 4.320 -0.088 0.000 0.265 87 K C -1.617 174.850 176.600 -0.221 0.000 0.935 87 K CA -0.414 55.720 56.287 -0.254 0.000 0.850 87 K CB 1.260 33.555 32.500 -0.341 0.000 1.372 87 K HN -0.038 nan 8.250 nan 0.000 0.420 88 I N 3.570 123.956 120.570 -0.306 0.000 2.412 88 I HA 0.394 4.511 4.170 -0.088 0.000 0.296 88 I C -0.884 175.080 176.117 -0.256 0.000 0.987 88 I CA -0.953 60.274 61.300 -0.121 0.000 1.180 88 I CB 1.127 39.090 38.000 -0.063 0.000 1.340 88 I HN 0.458 nan 8.210 nan 0.000 0.455 89 Y N 6.135 126.526 120.300 0.152 0.000 2.361 89 Y HA 0.540 5.037 4.550 -0.088 0.000 0.337 89 Y C -0.133 175.984 175.900 0.361 0.000 0.965 89 Y CA -0.589 57.636 58.100 0.209 0.000 1.091 89 Y CB 1.629 40.187 38.460 0.163 0.000 1.182 89 Y HN 0.265 nan 8.280 nan 0.000 0.450 90 I N 2.813 123.635 120.570 0.420 0.000 2.562 90 I HA 0.208 4.325 4.170 -0.088 0.000 0.301 90 I C 0.102 176.308 176.117 0.148 0.000 1.003 90 I CA -1.087 60.358 61.300 0.242 0.000 1.127 90 I CB 1.367 39.446 38.000 0.132 0.000 1.304 90 I HN 0.622 nan 8.210 nan 0.000 0.446 91 H N 7.554 126.408 119.070 -0.360 0.000 3.070 91 H HA 0.016 4.519 4.556 -0.088 0.000 0.313 91 H C -1.618 173.613 175.328 -0.162 0.000 0.997 91 H CA -0.735 54.892 56.048 -0.701 0.000 1.438 91 H CB 1.276 30.588 29.762 -0.749 0.000 1.455 91 H HN 0.324 nan 8.280 nan 0.000 0.575 92 P HA -0.163 nan 4.420 nan 0.000 0.217 92 P C 0.431 177.831 177.300 0.167 0.000 1.148 92 P CA 1.549 64.667 63.100 0.030 0.000 0.828 92 P CB 0.192 31.884 31.700 -0.014 0.000 0.783 93 R N -1.930 118.797 120.500 0.379 0.000 2.609 93 R HA 0.135 4.423 4.340 -0.088 0.000 0.326 93 R C 0.195 176.574 176.300 0.130 0.000 1.090 93 R CA -0.727 55.506 56.100 0.221 0.000 1.072 93 R CB -0.471 29.920 30.300 0.151 0.000 1.330 93 R HN 0.127 nan 8.270 nan 0.000 0.572 94 Y N 2.438 122.773 120.300 0.059 0.000 2.805 94 Y HA -0.071 4.427 4.550 -0.087 0.000 0.331 94 Y C -0.037 175.866 175.900 0.005 0.000 1.241 94 Y CA -0.488 57.622 58.100 0.017 0.000 1.546 94 Y CB 0.123 38.652 38.460 0.115 0.000 1.248 94 Y HN -0.024 nan 8.280 nan 0.000 0.559 95 N N 8.568 127.107 118.700 -0.268 0.000 2.817 95 N HA 0.052 4.740 4.740 -0.088 0.000 0.234 95 N C -0.329 174.833 175.510 -0.579 0.000 1.066 95 N CA -0.656 52.113 53.050 -0.470 0.000 0.926 95 N CB -0.204 38.110 38.487 -0.288 0.000 1.176 95 N HN 0.799 nan 8.380 nan 0.000 0.506 96 W N 3.534 124.351 121.300 -0.805 0.000 3.043 96 W HA 0.214 4.822 4.660 -0.087 0.000 0.435 96 W C 0.867 177.194 176.519 -0.319 0.000 0.851 96 W CA -0.584 56.400 57.345 -0.602 0.000 2.031 96 W CB -0.636 28.457 29.460 -0.611 0.000 0.919 96 W HN 0.507 nan 8.180 nan 0.000 0.796 97 E N 3.308 123.301 120.200 -0.345 0.000 2.164 97 E HA -0.347 3.950 4.350 -0.088 0.000 0.233 97 E C 0.851 177.272 176.600 -0.297 0.000 1.073 97 E CA 2.974 59.210 56.400 -0.272 0.000 0.941 97 E CB -0.224 29.332 29.700 -0.240 0.000 0.820 97 E HN 0.436 nan 8.360 nan 0.000 0.486 98 N N -0.897 117.620 118.700 -0.305 0.000 2.305 98 N HA 0.097 4.784 4.740 -0.088 0.000 0.248 98 N C -0.028 175.243 175.510 -0.400 0.000 1.290 98 N CA 0.079 52.876 53.050 -0.422 0.000 0.873 98 N CB 0.081 38.378 38.487 -0.316 0.000 1.261 98 N HN 0.335 nan 8.380 nan 0.000 0.504 99 L N -0.575 120.511 121.223 -0.228 0.000 3.865 99 L HA -0.232 4.056 4.340 -0.088 0.000 0.408 99 L C -0.586 176.360 176.870 0.127 0.000 1.209 99 L CA 0.644 55.494 54.840 0.016 0.000 0.940 99 L CB -1.831 40.228 42.059 0.000 0.000 1.971 99 L HN 0.285 nan 8.230 nan 0.000 0.899 100 D N 1.341 121.761 120.400 0.034 0.000 2.425 100 D HA 0.285 4.872 4.640 -0.088 0.000 0.247 100 D C 1.001 177.329 176.300 0.047 0.000 1.147 100 D CA 0.335 54.357 54.000 0.036 0.000 0.879 100 D CB 0.460 41.237 40.800 -0.037 0.000 1.179 100 D HN 0.216 nan 8.370 nan 0.000 0.456 101 R N 1.881 122.382 120.500 0.001 0.000 3.423 101 R HA -0.203 4.085 4.340 -0.088 0.000 0.271 101 R C -0.821 175.477 176.300 -0.003 0.000 1.093 101 R CA 0.505 56.525 56.100 -0.133 0.000 0.730 101 R CB -1.705 28.320 30.300 -0.457 0.000 1.190 101 R HN 0.463 nan 8.270 nan 0.000 0.437 102 D N 1.336 121.799 120.400 0.105 0.000 2.498 102 D HA 0.351 4.938 4.640 -0.088 0.000 0.229 102 D C -0.201 176.102 176.300 0.006 0.000 1.188 102 D CA 0.279 54.330 54.000 0.085 0.000 1.028 102 D CB 0.178 41.129 40.800 0.252 0.000 1.087 102 D HN 0.367 nan 8.370 nan 0.000 0.510 103 I N 1.193 121.709 120.570 -0.091 0.000 2.842 103 I HA 0.656 4.774 4.170 -0.088 0.000 0.297 103 I C -1.906 174.220 176.117 0.015 0.000 1.380 103 I CA -0.566 60.738 61.300 0.006 0.000 1.018 103 I CB 1.709 39.754 38.000 0.076 0.000 1.311 103 I HN 0.294 nan 8.210 nan 0.000 0.439 104 A N 6.906 129.843 122.820 0.196 0.000 2.574 104 A HA 0.779 5.047 4.320 -0.088 0.000 0.297 104 A C -2.114 175.716 177.584 0.411 0.000 1.062 104 A CA -0.508 51.729 52.037 0.334 0.000 0.686 104 A CB 1.632 20.722 19.000 0.150 0.000 1.285 104 A HN 0.619 nan 8.150 nan 0.000 0.403 105 L N 1.411 122.934 121.223 0.500 0.000 2.331 105 L HA 0.688 4.976 4.340 -0.088 0.000 0.275 105 L C -0.360 176.812 176.870 0.503 0.000 1.022 105 L CA -0.391 54.716 54.840 0.444 0.000 0.812 105 L CB 1.890 44.101 42.059 0.253 0.000 1.257 105 L HN 0.754 nan 8.230 nan 0.000 0.435 106 M N 3.206 123.083 119.600 0.461 0.000 2.259 106 M HA 0.379 4.807 4.480 -0.088 0.000 0.304 106 M C -0.763 175.630 176.300 0.155 0.000 1.019 106 M CA -0.458 55.007 55.300 0.276 0.000 0.922 106 M CB 2.228 34.926 32.600 0.162 0.000 1.600 106 M HN 0.346 nan 8.290 nan 0.000 0.433 107 K N 4.198 124.552 120.400 -0.077 0.000 2.234 107 K HA 0.551 4.818 4.320 -0.088 0.000 0.277 107 K C -1.100 175.294 176.600 -0.343 0.000 1.038 107 K CA -0.436 55.466 56.287 -0.642 0.000 0.888 107 K CB 0.892 32.937 32.500 -0.758 0.000 1.091 107 K HN 0.723 nan 8.250 nan 0.000 0.467 108 L N 4.271 125.290 121.223 -0.340 0.000 2.417 108 L HA 0.106 4.394 4.340 -0.088 0.000 0.268 108 L C 1.470 178.246 176.870 -0.157 0.000 1.158 108 L CA -0.348 54.391 54.840 -0.169 0.000 0.819 108 L CB 0.678 42.677 42.059 -0.100 0.000 1.112 108 L HN 0.688 nan 8.230 nan 0.000 0.458 109 K N 1.445 121.789 120.400 -0.094 0.000 2.063 109 K HA -0.050 4.218 4.320 -0.088 0.000 0.208 109 K C 0.072 176.631 176.600 -0.068 0.000 1.048 109 K CA 1.658 57.902 56.287 -0.073 0.000 0.928 109 K CB 0.227 32.699 32.500 -0.046 0.000 0.713 109 K HN 0.412 nan 8.250 nan 0.000 0.442 110 K N -0.386 119.977 120.400 -0.060 0.000 2.482 110 K HA 0.341 4.608 4.320 -0.088 0.000 0.257 110 K C -2.814 173.754 176.600 -0.054 0.000 0.969 110 K CA -2.239 54.016 56.287 -0.053 0.000 0.842 110 K CB 2.023 34.501 32.500 -0.036 0.000 1.359 110 K HN -0.243 nan 8.250 nan 0.000 0.441 111 P HA 0.097 nan 4.420 nan 0.000 0.276 111 P C -0.472 176.794 177.300 -0.056 0.000 1.230 111 P CA -0.445 62.621 63.100 -0.056 0.000 0.776 111 P CB 0.788 32.445 31.700 -0.072 0.000 0.888 112 V N 2.830 122.731 119.914 -0.022 0.000 2.904 112 V HA 0.633 4.700 4.120 -0.088 0.000 0.305 112 V C -0.134 175.879 176.094 -0.135 0.000 1.067 112 V CA -0.590 61.710 62.300 0.000 0.000 1.044 112 V CB 1.069 32.957 31.823 0.108 0.000 1.050 112 V HN 0.681 nan 8.190 nan 0.000 0.475 113 A N 4.931 127.702 122.820 -0.081 0.000 2.305 113 A HA 0.753 5.021 4.320 -0.088 0.000 0.322 113 A C -0.665 176.949 177.584 0.049 0.000 1.187 113 A CA -0.507 51.425 52.037 -0.175 0.000 0.825 113 A CB 0.347 19.297 19.000 -0.084 0.000 1.164 113 A HN 0.636 nan 8.150 nan 0.000 0.498 114 F N 1.497 121.475 119.950 0.046 0.000 2.444 114 F HA 0.559 5.032 4.527 -0.091 0.000 0.331 114 F C 1.308 177.151 175.800 0.071 0.000 1.167 114 F CA -0.030 58.011 58.000 0.068 0.000 1.262 114 F CB 0.960 40.003 39.000 0.072 0.000 1.196 114 F HN 0.774 nan 8.300 nan 0.000 0.583 115 S N -0.319 115.554 115.700 0.289 0.000 2.724 115 S HA 0.317 4.735 4.470 -0.088 0.000 0.278 115 S C 0.087 174.674 174.600 -0.021 0.000 1.190 115 S CA -0.697 57.576 58.200 0.121 0.000 0.860 115 S CB 1.034 64.325 63.200 0.151 0.000 1.206 115 S HN 0.321 nan 8.310 nan 0.000 0.507 116 D N 0.021 120.259 120.400 -0.269 0.000 2.221 116 D HA 0.041 4.628 4.640 -0.088 0.000 0.204 116 D C 0.754 176.641 176.300 -0.688 0.000 0.982 116 D CA 1.713 55.361 54.000 -0.587 0.000 0.857 116 D CB -0.281 39.959 40.800 -0.933 0.000 0.934 116 D HN 0.615 nan 8.370 nan 0.000 0.475 117 Y N -0.888 119.403 120.300 -0.014 0.000 2.467 117 Y HA 0.381 4.901 4.550 -0.049 0.000 0.250 117 Y C 0.449 176.341 175.900 -0.014 0.000 1.155 117 Y CA -0.283 57.793 58.100 -0.041 0.000 1.249 117 Y CB 0.604 39.043 38.460 -0.035 0.000 1.146 117 Y HN -0.192 nan 8.280 nan 0.000 0.524 118 I N 0.597 121.249 120.570 0.136 0.000 2.468 118 I HA 0.391 4.508 4.170 -0.088 0.000 0.285 118 I C -1.286 174.898 176.117 0.112 0.000 1.039 118 I CA -0.564 60.829 61.300 0.154 0.000 1.074 118 I CB 1.628 39.774 38.000 0.243 0.000 1.228 118 I HN 0.072 nan 8.210 nan 0.000 0.436 119 H N 7.063 126.056 119.070 -0.128 0.000 3.151 119 H HA 0.339 4.841 4.556 -0.089 0.000 0.333 119 H C -2.967 172.281 175.328 -0.134 0.000 1.093 119 H CA -0.718 55.138 56.048 -0.320 0.000 1.342 119 H CB 2.966 32.635 29.762 -0.154 0.000 1.983 119 H HN 0.239 nan 8.280 nan 0.000 0.503 120 P HA 0.132 nan 4.420 nan 0.000 0.274 120 P C -0.619 176.697 177.300 0.027 0.000 1.237 120 P CA -0.335 62.664 63.100 -0.169 0.000 0.793 120 P CB 1.854 33.377 31.700 -0.295 0.000 0.977 121 V N 2.063 121.917 119.914 -0.100 0.000 2.973 121 V HA 0.302 4.370 4.120 -0.088 0.000 0.314 121 V C -0.131 175.771 176.094 -0.320 0.000 1.066 121 V CA -0.484 61.497 62.300 -0.531 0.000 1.021 121 V CB 1.430 32.612 31.823 -1.069 0.000 1.076 121 V HN 0.695 nan 8.190 nan 0.000 0.462 122 C N 4.583 123.643 119.300 -0.401 0.000 2.398 122 C HA 0.537 4.944 4.460 -0.088 0.000 0.364 122 C C 0.097 175.025 174.990 -0.105 0.000 1.219 122 C CA -0.824 58.006 59.018 -0.313 0.000 2.312 122 C CB 0.311 27.603 27.740 -0.747 0.000 2.428 122 C HN 0.729 nan 8.230 nan 0.000 0.564 123 L N 4.322 125.583 121.223 0.064 0.000 2.309 123 L HA 0.426 4.714 4.340 -0.088 0.000 0.282 123 L C -1.823 175.257 176.870 0.349 0.000 1.036 123 L CA -1.316 53.635 54.840 0.185 0.000 0.806 123 L CB 1.417 43.552 42.059 0.127 0.000 1.220 123 L HN 0.476 nan 8.230 nan 0.000 0.429 124 P HA 0.123 nan 4.420 nan 0.000 0.274 124 P C -1.565 175.881 177.300 0.244 0.000 1.237 124 P CA -0.414 62.817 63.100 0.218 0.000 0.793 124 P CB 0.921 32.686 31.700 0.109 0.000 0.977 125 D N -0.860 119.555 120.400 0.026 0.000 2.326 125 D HA 0.283 4.871 4.640 -0.088 0.000 0.248 125 D C 1.379 177.460 176.300 -0.365 0.000 1.001 125 D CA -0.990 53.036 54.000 0.044 0.000 0.961 125 D CB 1.176 41.989 40.800 0.021 0.000 1.183 125 D HN 0.191 nan 8.370 nan 0.000 0.502 126 R N -0.226 120.080 120.500 -0.323 0.000 2.119 126 R HA -0.251 4.037 4.340 -0.088 0.000 0.246 126 R C 1.154 177.127 176.300 -0.545 0.000 1.146 126 R CA 1.849 57.498 56.100 -0.752 0.000 0.962 126 R CB -0.075 30.170 30.300 -0.090 0.000 0.863 126 R HN 0.547 nan 8.270 nan 0.000 0.442 127 E N -0.157 119.856 120.200 -0.311 0.000 2.047 127 E HA -0.056 4.241 4.350 -0.088 0.000 0.191 127 E C 0.508 176.936 176.600 -0.286 0.000 0.987 127 E CA 1.162 57.420 56.400 -0.237 0.000 0.799 127 E CB -0.465 29.141 29.700 -0.157 0.000 0.752 127 E HN 0.156 nan 8.360 nan 0.000 0.449 128 T N 1.740 116.086 114.554 -0.347 0.000 2.784 128 T HA 0.250 4.548 4.350 -0.088 0.000 0.291 128 T C 0.980 175.452 174.700 -0.380 0.000 0.942 128 T CA 0.370 62.222 62.100 -0.412 0.000 1.161 128 T CB 0.113 68.583 68.868 -0.665 0.000 0.885 128 T HN 0.218 nan 8.240 nan 0.000 0.534 129 L N 1.616 122.763 121.223 -0.127 0.000 2.143 129 L HA -0.140 4.147 4.340 -0.088 0.000 0.481 129 L C 0.647 177.414 176.870 -0.171 0.000 0.721 129 L CA 0.407 55.224 54.840 -0.038 0.000 3.051 129 L CB -0.905 41.116 42.059 -0.063 0.000 0.790 129 L HN 0.519 nan 8.230 nan 0.000 0.723 130 L N 2.694 123.754 121.223 -0.272 0.000 2.415 130 L HA 0.181 4.469 4.340 -0.088 0.000 0.269 130 L C 0.051 176.678 176.870 -0.404 0.000 1.244 130 L CA 0.789 55.405 54.840 -0.374 0.000 1.113 130 L CB 0.104 41.903 42.059 -0.433 0.000 1.352 130 L HN 0.252 nan 8.230 nan 0.000 0.433 131 Q N 1.637 121.129 119.800 -0.514 0.000 2.331 131 Q HA 0.494 4.782 4.340 -0.088 0.000 0.272 131 Q C -0.280 175.461 176.000 -0.432 0.000 1.062 131 Q CA -0.766 54.676 55.803 -0.602 0.000 0.806 131 Q CB 2.698 30.799 28.738 -1.061 0.000 1.312 131 Q HN 0.599 nan 8.270 nan 0.000 0.431 132 A N 1.097 123.754 122.820 -0.271 0.000 2.584 132 A HA 0.353 4.620 4.320 -0.088 0.000 0.239 132 A C 1.278 178.832 177.584 -0.050 0.000 1.043 132 A CA 1.422 53.373 52.037 -0.143 0.000 0.756 132 A CB -0.675 18.256 19.000 -0.114 0.000 0.963 132 A HN 1.114 nan 8.150 nan 0.000 0.511 133 G N 1.080 109.899 108.800 0.032 0.000 2.336 133 G HA2 -0.254 3.654 3.960 -0.088 0.000 0.233 133 G HA3 -0.254 3.654 3.960 -0.088 0.000 0.233 133 G C 0.220 175.267 174.900 0.246 0.000 1.053 133 G CA 0.382 45.564 45.100 0.136 0.000 0.625 133 G HN 0.871 nan 8.290 nan 0.000 0.511 134 Y N 2.351 122.624 120.300 -0.045 0.000 2.597 134 Y HA 0.464 4.961 4.550 -0.088 0.000 0.336 134 Y C 1.329 177.218 175.900 -0.018 0.000 1.216 134 Y CA -0.157 57.919 58.100 -0.041 0.000 1.463 134 Y CB 0.499 38.917 38.460 -0.069 0.000 1.303 134 Y HN 0.170 nan 8.280 nan 0.000 0.576 135 K N 1.714 122.161 120.400 0.079 0.000 2.110 135 K HA 0.660 4.927 4.320 -0.088 0.000 0.263 135 K C 0.276 176.876 176.600 0.001 0.000 0.975 135 K CA -0.579 55.735 56.287 0.045 0.000 0.895 135 K CB 1.612 34.119 32.500 0.013 0.000 1.060 135 K HN 0.862 nan 8.250 nan 0.000 0.448 136 G N 0.937 109.676 108.800 -0.102 0.000 3.013 136 G HA2 0.563 4.471 3.960 -0.088 0.000 0.278 136 G HA3 0.563 4.471 3.960 -0.088 0.000 0.278 136 G C -1.365 173.187 174.900 -0.580 0.000 1.353 136 G CA -0.590 44.127 45.100 -0.637 0.000 1.043 136 G HN 0.496 nan 8.290 nan 0.000 0.523 137 R N -0.696 119.408 120.500 -0.659 0.000 2.628 137 R HA 0.618 4.905 4.340 -0.088 0.000 0.288 137 R C -1.602 174.527 176.300 -0.285 0.000 0.980 137 R CA -0.434 55.500 56.100 -0.277 0.000 0.891 137 R CB 2.229 32.496 30.300 -0.055 0.000 1.188 137 R HN 0.371 nan 8.270 nan 0.000 0.450 138 V N 2.452 122.312 119.914 -0.089 0.000 2.680 138 V HA 0.597 4.664 4.120 -0.088 0.000 0.309 138 V C -0.176 175.923 176.094 0.009 0.000 1.052 138 V CA -0.722 61.608 62.300 0.051 0.000 0.908 138 V CB 1.918 33.872 31.823 0.218 0.000 1.001 138 V HN 0.996 nan 8.190 nan 0.000 0.431 139 T N -0.099 114.455 114.554 -0.001 0.000 2.906 139 T HA 0.972 5.269 4.350 -0.088 0.000 0.295 139 T C -0.199 174.408 174.700 -0.155 0.000 1.075 139 T CA -0.344 61.686 62.100 -0.118 0.000 1.005 139 T CB 2.146 70.901 68.868 -0.188 0.000 1.136 139 T HN 1.583 nan 8.240 nan 0.000 0.498 140 G N -0.502 108.111 108.800 -0.311 0.000 2.325 140 G HA2 0.383 4.290 3.960 -0.088 0.000 0.297 140 G HA3 0.383 4.290 3.960 -0.088 0.000 0.297 140 G C -1.133 173.554 174.900 -0.354 0.000 1.448 140 G CA -0.826 44.092 45.100 -0.302 0.000 0.838 140 G HN 0.661 nan 8.290 nan 0.000 0.579 141 W N 1.005 122.326 121.300 0.036 0.000 3.239 141 W HA 0.349 4.960 4.660 -0.082 0.000 0.348 141 W C 1.247 177.788 176.519 0.036 0.000 1.183 141 W CA -0.036 57.323 57.345 0.023 0.000 1.819 141 W CB 0.558 30.033 29.460 0.025 0.000 1.091 141 W HN 0.822 nan 8.180 nan 0.000 0.629 142 G N 1.515 110.429 108.800 0.191 0.000 2.683 142 G HA2 -0.051 3.856 3.960 -0.088 0.000 0.260 142 G HA3 -0.051 3.856 3.960 -0.088 0.000 0.260 142 G C 0.337 175.302 174.900 0.109 0.000 1.238 142 G CA -0.441 44.745 45.100 0.144 0.000 0.934 142 G HN -0.096 nan 8.290 nan 0.000 0.534 143 N N -0.646 118.109 118.700 0.093 0.000 2.353 143 N HA -0.024 4.664 4.740 -0.088 0.000 0.248 143 N C 1.351 176.899 175.510 0.063 0.000 1.240 143 N CA -0.024 53.071 53.050 0.073 0.000 0.862 143 N CB 1.106 39.632 38.487 0.065 0.000 1.086 143 N HN 0.345 nan 8.380 nan 0.000 0.453 144 L N 0.763 122.019 121.223 0.055 0.000 2.446 144 L HA 0.110 4.398 4.340 -0.088 0.000 0.219 144 L C 0.506 177.401 176.870 0.042 0.000 1.116 144 L CA 0.881 55.749 54.840 0.046 0.000 0.844 144 L CB 0.029 42.113 42.059 0.042 0.000 0.970 144 L HN 0.371 nan 8.230 nan 0.000 0.457 145 K N -0.458 119.967 120.400 0.042 0.000 2.532 145 K HA 0.238 4.506 4.320 -0.088 0.000 0.265 145 K C -0.611 176.012 176.600 0.039 0.000 0.948 145 K CA -0.704 55.605 56.287 0.037 0.000 0.842 145 K CB 2.679 35.198 32.500 0.032 0.000 1.392 145 K HN -0.156 nan 8.250 nan 0.000 0.436 151 Q N 1.522 121.356 119.800 0.056 0.000 2.365 151 Q HA 0.568 4.855 4.340 -0.088 0.000 0.269 151 Q C -2.551 173.495 176.000 0.076 0.000 1.061 151 Q CA -1.807 54.042 55.803 0.076 0.000 0.816 151 Q CB 3.159 31.946 28.738 0.081 0.000 1.325 151 Q HN 0.253 nan 8.270 nan 0.000 0.446 152 P HA 0.004 nan 4.420 nan 0.000 0.274 152 P C -0.067 177.289 177.300 0.092 0.000 1.256 152 P CA -0.177 62.975 63.100 0.086 0.000 0.795 152 P CB 1.406 33.161 31.700 0.092 0.000 1.038 153 S N -0.307 115.431 115.700 0.063 0.000 2.503 153 S HA 0.131 4.548 4.470 -0.088 0.000 0.217 153 S C 0.585 175.214 174.600 0.050 0.000 0.999 153 S CA 0.123 58.352 58.200 0.049 0.000 0.914 153 S CB -0.104 63.114 63.200 0.031 0.000 0.782 153 S HN 0.298 nan 8.310 nan 0.000 0.520 154 V N 1.029 120.967 119.914 0.040 0.000 3.160 154 V HA 0.516 4.583 4.120 -0.088 0.000 0.310 154 V C -0.806 175.258 176.094 -0.050 0.000 1.181 154 V CA -1.217 61.036 62.300 -0.078 0.000 1.047 154 V CB 1.951 33.648 31.823 -0.211 0.000 1.068 154 V HN 0.461 nan 8.190 nan 0.000 0.441 155 L N 3.144 124.235 121.223 -0.220 0.000 2.525 155 L HA 0.192 4.479 4.340 -0.088 0.000 0.278 155 L C 0.071 176.736 176.870 -0.341 0.000 1.218 155 L CA 0.967 55.468 54.840 -0.564 0.000 0.878 155 L CB 0.290 41.989 42.059 -0.600 0.000 1.127 155 L HN 0.620 nan 8.230 nan 0.000 0.492 156 Q N 3.757 123.366 119.800 -0.318 0.000 2.248 156 Q HA 0.712 5.000 4.340 -0.088 0.000 0.263 156 Q C -1.043 174.865 176.000 -0.154 0.000 1.007 156 Q CA -0.651 55.056 55.803 -0.160 0.000 0.877 156 Q CB 2.186 30.869 28.738 -0.092 0.000 1.315 156 Q HN 0.550 nan 8.270 nan 0.000 0.454 157 V N -0.971 118.892 119.914 -0.085 0.000 3.007 157 V HA 0.834 4.901 4.120 -0.088 0.000 0.311 157 V C -0.639 175.446 176.094 -0.014 0.000 1.120 157 V CA -0.959 61.301 62.300 -0.065 0.000 0.980 157 V CB 2.174 33.959 31.823 -0.064 0.000 1.033 157 V HN 0.482 nan 8.190 nan 0.000 0.429 158 V N 1.461 121.377 119.914 0.004 0.000 2.969 158 V HA 0.590 4.658 4.120 -0.088 0.000 0.304 158 V C -1.560 174.555 176.094 0.034 0.000 1.192 158 V CA -0.428 61.898 62.300 0.043 0.000 0.962 158 V CB 2.586 34.453 31.823 0.074 0.000 1.045 158 V HN 1.017 nan 8.190 nan 0.000 0.428 159 N N 5.802 124.536 118.700 0.057 0.000 2.421 159 N HA 0.737 5.425 4.740 -0.088 0.000 0.285 159 N C -1.183 174.350 175.510 0.039 0.000 1.027 159 N CA -0.175 52.895 53.050 0.034 0.000 0.918 159 N CB 1.867 40.394 38.487 0.067 0.000 1.152 159 N HN 0.582 nan 8.380 nan 0.000 0.485 160 L N 2.355 123.561 121.223 -0.029 0.000 2.434 160 L HA 0.562 4.849 4.340 -0.088 0.000 0.260 160 L C -2.473 174.337 176.870 -0.099 0.000 0.983 160 L CA -1.879 52.865 54.840 -0.159 0.000 0.820 160 L CB 3.259 45.317 42.059 -0.001 0.000 1.361 160 L HN 0.258 nan 8.230 nan 0.000 0.410 161 P HA 0.309 nan 4.420 nan 0.000 0.282 161 P C -0.655 176.624 177.300 -0.036 0.000 1.249 161 P CA -0.348 62.695 63.100 -0.095 0.000 0.806 161 P CB 1.354 32.976 31.700 -0.130 0.000 0.984 162 I N 1.607 122.179 120.570 0.003 0.000 2.529 162 I HA 0.121 4.238 4.170 -0.088 0.000 0.284 162 I C 0.475 176.524 176.117 -0.114 0.000 1.082 162 I CA -0.386 60.865 61.300 -0.083 0.000 1.406 162 I CB 0.822 38.720 38.000 -0.170 0.000 1.405 162 I HN 0.038 nan 8.210 nan 0.000 0.548 163 V N 5.171 124.986 119.914 -0.166 0.000 2.630 163 V HA 0.217 4.284 4.120 -0.088 0.000 0.305 163 V C -0.237 175.738 176.094 -0.198 0.000 1.046 163 V CA -0.953 61.209 62.300 -0.229 0.000 0.934 163 V CB 1.696 33.247 31.823 -0.453 0.000 1.003 163 V HN 0.635 nan 8.190 nan 0.000 0.451 164 E N 2.086 122.186 120.200 -0.167 0.000 2.414 164 E HA 0.110 4.408 4.350 -0.088 0.000 0.263 164 E C 1.093 177.626 176.600 -0.112 0.000 1.000 164 E CA -0.021 56.308 56.400 -0.119 0.000 0.914 164 E CB 0.285 29.931 29.700 -0.089 0.000 0.948 164 E HN 0.542 nan 8.360 nan 0.000 0.444 165 R N 4.233 124.697 120.500 -0.060 0.000 2.119 165 R HA -0.168 4.120 4.340 -0.088 0.000 0.246 165 R C -0.863 175.435 176.300 -0.005 0.000 1.146 165 R CA 1.815 57.907 56.100 -0.013 0.000 0.962 165 R CB -0.842 29.469 30.300 0.018 0.000 0.863 165 R HN 0.499 nan 8.270 nan 0.000 0.442 166 P HA -0.061 nan 4.420 nan 0.000 0.217 166 P C 1.467 178.762 177.300 -0.008 0.000 1.154 166 P CA 1.050 64.150 63.100 -0.000 0.000 0.841 166 P CB -0.070 31.628 31.700 -0.002 0.000 0.788 167 V N 0.374 120.252 119.914 -0.059 0.000 2.343 167 V HA -0.259 3.809 4.120 -0.088 0.000 0.247 167 V C 2.899 178.930 176.094 -0.104 0.000 1.051 167 V CA 1.974 64.220 62.300 -0.089 0.000 1.036 167 V CB -1.811 29.893 31.823 -0.197 0.000 0.654 167 V HN 0.153 nan 8.190 nan 0.000 0.451 168 c N 0.184 118.689 118.600 -0.160 0.000 2.413 168 c HA -0.186 4.332 4.570 -0.088 0.000 0.278 168 c C 2.818 177.030 174.090 0.203 0.000 1.224 168 c CA 1.191 57.487 56.329 -0.055 0.000 1.732 168 c CB -1.040 41.436 42.510 -0.058 0.000 2.050 168 c HN 0.532 nan 8.230 nan 0.000 0.463 169 K N 0.517 121.012 120.400 0.159 0.000 2.063 169 K HA -0.174 4.093 4.320 -0.088 0.000 0.208 169 K C 1.306 177.991 176.600 0.142 0.000 1.048 169 K CA 1.669 58.051 56.287 0.159 0.000 0.928 169 K CB -0.435 32.127 32.500 0.104 0.000 0.713 169 K HN 0.496 nan 8.250 nan 0.000 0.442 170 D N 0.154 120.624 120.400 0.118 0.000 2.363 170 D HA -0.056 4.532 4.640 -0.088 0.000 0.220 170 D C 1.644 178.032 176.300 0.148 0.000 0.994 170 D CA 0.749 54.814 54.000 0.109 0.000 0.890 170 D CB 0.121 40.970 40.800 0.082 0.000 0.906 170 D HN 0.200 nan 8.370 nan 0.000 0.530 171 S N -1.719 114.108 115.700 0.213 0.000 2.548 171 S HA 0.074 4.492 4.470 -0.088 0.000 0.215 171 S C 0.945 175.682 174.600 0.229 0.000 0.976 171 S CA -0.116 58.242 58.200 0.263 0.000 0.908 171 S CB 0.559 64.026 63.200 0.446 0.000 0.781 171 S HN 0.086 nan 8.310 nan 0.000 0.519 172 T N 0.043 114.722 114.554 0.208 0.000 2.816 172 T HA 0.497 4.794 4.350 -0.088 0.000 0.299 172 T C -0.235 174.532 174.700 0.111 0.000 1.230 172 T CA -0.834 61.370 62.100 0.174 0.000 1.007 172 T CB 1.562 70.571 68.868 0.235 0.000 1.289 172 T HN 0.123 nan 8.240 nan 0.000 0.508 173 R N 0.709 121.253 120.500 0.072 0.000 2.312 173 R HA 0.392 4.680 4.340 -0.088 0.000 0.205 173 R C 0.378 176.676 176.300 -0.003 0.000 0.904 173 R CA 0.033 56.151 56.100 0.030 0.000 1.052 173 R CB 0.095 30.401 30.300 0.011 0.000 1.014 173 R HN 0.496 nan 8.270 nan 0.000 0.503 174 I N 2.065 122.628 120.570 -0.012 0.000 2.474 174 I HA 0.067 4.184 4.170 -0.088 0.000 0.287 174 I C 0.673 176.766 176.117 -0.039 0.000 1.048 174 I CA -0.470 60.775 61.300 -0.092 0.000 1.383 174 I CB 0.754 38.605 38.000 -0.248 0.000 1.412 174 I HN -0.021 nan 8.210 nan 0.000 0.531 175 R N 6.380 126.843 120.500 -0.062 0.000 2.370 175 R HA 0.215 4.503 4.340 -0.088 0.000 0.309 175 R C -0.727 175.581 176.300 0.014 0.000 1.059 175 R CA -0.468 55.620 56.100 -0.019 0.000 0.981 175 R CB 0.349 30.623 30.300 -0.043 0.000 0.972 175 R HN 0.406 nan 8.270 nan 0.000 0.437 176 I N 4.266 124.878 120.570 0.070 0.000 2.428 176 I HA 0.154 4.271 4.170 -0.088 0.000 0.289 176 I C 0.968 177.147 176.117 0.102 0.000 1.019 176 I CA -0.106 61.273 61.300 0.132 0.000 1.351 176 I CB 1.031 39.156 38.000 0.209 0.000 1.412 176 I HN 0.769 nan 8.210 nan 0.000 0.513 177 T N 0.408 115.030 114.554 0.113 0.000 2.940 177 T HA 0.367 4.664 4.350 -0.088 0.000 0.288 177 T C 0.590 175.346 174.700 0.094 0.000 1.045 177 T CA -0.663 61.482 62.100 0.074 0.000 1.018 177 T CB 1.718 70.611 68.868 0.040 0.000 1.151 177 T HN 0.445 nan 8.240 nan 0.000 0.529 178 D N 0.704 121.137 120.400 0.055 0.000 2.309 178 D HA -0.061 4.527 4.640 -0.088 0.000 0.212 178 D C 1.102 177.415 176.300 0.022 0.000 0.968 178 D CA 0.778 54.798 54.000 0.034 0.000 0.882 178 D CB -0.109 40.679 40.800 -0.020 0.000 0.918 178 D HN 0.530 nan 8.370 nan 0.000 0.503 179 N N -0.035 118.695 118.700 0.051 0.000 2.370 179 N HA 0.066 4.754 4.740 -0.088 0.000 0.198 179 N C 0.285 175.930 175.510 0.225 0.000 1.156 179 N CA 0.238 53.339 53.050 0.085 0.000 0.839 179 N CB 0.524 39.028 38.487 0.029 0.000 0.989 179 N HN 0.282 nan 8.380 nan 0.000 0.468 180 M N 0.113 119.874 119.600 0.268 0.000 2.619 180 M HA 0.494 4.922 4.480 -0.088 0.000 0.297 180 M C -1.176 175.343 176.300 0.366 0.000 1.229 180 M CA -1.059 54.412 55.300 0.284 0.000 0.860 180 M CB 2.483 35.272 32.600 0.316 0.000 1.741 180 M HN -0.039 nan 8.290 nan 0.000 0.462 181 F N -0.137 119.895 119.950 0.137 0.000 2.645 181 F HA 0.874 5.349 4.527 -0.088 0.000 0.310 181 F C -1.128 174.552 175.800 -0.199 0.000 1.102 181 F CA -1.567 56.409 58.000 -0.040 0.000 0.952 181 F CB 0.793 39.708 39.000 -0.141 0.000 1.326 181 F HN 0.825 nan 8.300 nan 0.000 0.456 182 c N 1.737 120.211 118.600 -0.211 0.000 2.667 182 c HA 1.028 5.545 4.570 -0.088 0.000 0.323 182 c C -0.569 173.389 174.090 -0.219 0.000 1.214 182 c CA -0.102 55.874 56.329 -0.589 0.000 1.721 182 c CB 0.752 42.503 42.510 -1.265 0.000 2.275 182 c HN 1.592 nan 8.230 nan 0.000 0.491 183 A N 1.691 124.443 122.820 -0.113 0.000 2.455 183 A HA 0.743 5.010 4.320 -0.088 0.000 0.300 183 A C -1.415 176.237 177.584 0.114 0.000 1.040 183 A CA -0.414 51.612 52.037 -0.017 0.000 0.697 183 A CB 0.625 19.561 19.000 -0.106 0.000 1.265 183 A HN 0.880 nan 8.150 nan 0.000 0.407 184 Y N 1.132 121.535 120.300 0.171 0.000 2.295 184 Y HA 0.305 4.802 4.550 -0.088 0.000 0.331 184 Y C 1.631 177.636 175.900 0.176 0.000 1.311 184 Y CA -0.178 58.011 58.100 0.148 0.000 1.430 184 Y CB 0.975 39.485 38.460 0.083 0.000 1.339 184 Y HN 0.676 nan 8.280 nan 0.000 0.552 185 K N 0.564 121.179 120.400 0.357 0.000 2.379 185 K HA 0.058 4.326 4.320 -0.088 0.000 0.194 185 K C -0.239 176.449 176.600 0.147 0.000 1.031 185 K CA 0.083 56.519 56.287 0.249 0.000 1.037 185 K CB 0.129 32.766 32.500 0.228 0.000 0.824 185 K HN 0.576 nan 8.250 nan 0.000 0.516 186 K N 1.926 122.156 120.400 -0.284 0.000 7.194 186 K HA -0.222 4.045 4.320 -0.088 0.000 0.590 186 K C -0.155 176.323 176.600 -0.203 0.000 2.578 186 K CA 1.208 57.224 56.287 -0.452 0.000 2.000 186 K CB -0.033 31.768 32.500 -1.165 0.000 1.952 186 K HN 0.287 nan 8.250 nan 0.000 0.278 187 R N 0.339 120.834 120.500 -0.007 0.000 3.018 187 R HA 0.820 5.108 4.340 -0.088 0.000 0.243 187 R C 0.180 176.622 176.300 0.237 0.000 1.315 187 R CA -0.529 55.662 56.100 0.152 0.000 1.039 187 R CB 1.713 32.056 30.300 0.072 0.000 1.315 187 R HN 0.907 nan 8.270 nan 0.000 0.492 188 G N 0.361 109.268 108.800 0.178 0.000 2.348 188 G HA2 0.246 4.154 3.960 -0.088 0.000 0.606 188 G HA3 0.246 4.154 3.960 -0.088 0.000 0.606 188 G C -1.947 173.030 174.900 0.128 0.000 1.466 188 G CA -0.535 44.656 45.100 0.151 0.000 0.950 188 G HN 0.622 nan 8.290 nan 0.000 0.657 189 D N -0.903 119.563 120.400 0.109 0.000 2.755 189 D HA 0.731 5.319 4.640 -0.088 0.000 0.277 189 D C 0.371 176.737 176.300 0.109 0.000 1.261 189 D CA 0.679 54.744 54.000 0.109 0.000 0.759 189 D CB 1.493 42.335 40.800 0.070 0.000 1.279 189 D HN 1.224 nan 8.370 nan 0.000 0.420 190 A N -0.011 122.882 122.820 0.123 0.000 2.259 190 A HA 0.734 5.001 4.320 -0.088 0.000 0.278 190 A C 0.004 177.634 177.584 0.077 0.000 1.107 190 A CA -0.091 52.011 52.037 0.108 0.000 0.828 190 A CB 0.650 19.719 19.000 0.115 0.000 1.111 190 A HN 0.677 nan 8.150 nan 0.000 0.498 191 c N -1.363 117.284 118.600 0.078 0.000 3.314 191 c HA 0.491 5.008 4.570 -0.088 0.000 0.344 191 c C -1.094 173.049 174.090 0.088 0.000 1.461 191 c CA -0.757 55.617 56.329 0.074 0.000 1.249 191 c CB 0.968 43.518 42.510 0.067 0.000 1.632 191 c HN 0.928 nan 8.230 nan 0.000 0.452 192 E N 0.840 121.092 120.200 0.086 0.000 2.608 192 E HA 0.316 4.613 4.350 -0.088 0.000 0.259 192 E C 1.074 177.738 176.600 0.107 0.000 0.951 192 E CA 1.468 57.926 56.400 0.096 0.000 0.945 192 E CB -0.088 29.659 29.700 0.078 0.000 0.916 192 E HN 1.479 nan 8.360 nan 0.000 0.477 193 G N 3.773 112.648 108.800 0.124 0.000 2.241 193 G HA2 -0.273 3.635 3.960 -0.088 0.000 0.244 193 G HA3 -0.273 3.635 3.960 -0.088 0.000 0.244 193 G C 0.652 175.647 174.900 0.160 0.000 0.998 193 G CA 0.258 45.441 45.100 0.138 0.000 0.621 193 G HN 0.511 nan 8.290 nan 0.000 0.519 194 D N 0.982 121.468 120.400 0.143 0.000 2.289 194 D HA 0.153 4.741 4.640 -0.088 0.000 0.207 194 D C 1.507 177.893 176.300 0.144 0.000 0.966 194 D CA 0.836 54.917 54.000 0.135 0.000 0.868 194 D CB -0.082 40.785 40.800 0.112 0.000 0.943 194 D HN 0.364 nan 8.370 nan 0.000 0.514 195 S N -0.531 115.263 115.700 0.156 0.000 2.643 195 S HA 0.194 4.612 4.470 -0.088 0.000 0.310 195 S C 1.523 176.178 174.600 0.092 0.000 1.253 195 S CA 1.006 59.301 58.200 0.159 0.000 1.047 195 S CB 0.492 63.833 63.200 0.235 0.000 0.767 195 S HN 0.505 nan 8.310 nan 0.000 0.498 196 G N 2.403 111.244 108.800 0.069 0.000 2.179 196 G HA2 -0.198 3.710 3.960 -0.088 0.000 0.260 196 G HA3 -0.198 3.710 3.960 -0.088 0.000 0.260 196 G C 0.408 175.390 174.900 0.136 0.000 0.977 196 G CA 0.043 45.183 45.100 0.067 0.000 0.641 196 G HN 1.143 nan 8.290 nan 0.000 0.533 197 G N 0.321 109.217 108.800 0.159 0.000 2.572 197 G HA2 0.600 4.508 3.960 -0.088 0.000 0.261 197 G HA3 0.600 4.508 3.960 -0.088 0.000 0.261 197 G C -2.119 172.914 174.900 0.221 0.000 1.197 197 G CA -0.418 44.789 45.100 0.178 0.000 0.870 197 G HN 0.292 nan 8.290 nan 0.000 0.548 198 P HA 0.280 nan 4.420 nan 0.000 0.290 198 P C -1.237 176.229 177.300 0.277 0.000 1.276 198 P CA -0.587 62.660 63.100 0.245 0.000 0.808 198 P CB 1.264 33.093 31.700 0.215 0.000 0.966 199 F N 5.275 125.321 119.950 0.161 0.000 2.385 199 F HA 0.430 4.904 4.527 -0.087 0.000 0.360 199 F C -0.461 175.408 175.800 0.114 0.000 1.122 199 F CA -0.532 57.521 58.000 0.089 0.000 1.090 199 F CB 0.693 39.656 39.000 -0.060 0.000 1.150 199 F HN 0.193 nan 8.300 nan 0.000 0.472 200 V N 4.342 124.153 119.914 -0.172 0.000 2.960 200 V HA 0.713 4.780 4.120 -0.088 0.000 0.315 200 V C -0.710 175.404 176.094 0.033 0.000 1.087 200 V CA -1.027 61.298 62.300 0.042 0.000 0.982 200 V CB 2.090 33.976 31.823 0.104 0.000 1.039 200 V HN 0.852 nan 8.190 nan 0.000 0.437 201 M N 2.138 121.835 119.600 0.162 0.000 2.518 201 M HA 0.545 4.972 4.480 -0.088 0.000 0.300 201 M C -0.875 175.386 176.300 -0.066 0.000 1.175 201 M CA -0.577 54.753 55.300 0.049 0.000 0.890 201 M CB 2.749 35.364 32.600 0.025 0.000 1.710 201 M HN 0.800 nan 8.290 nan 0.000 0.453 202 K N 1.080 121.196 120.400 -0.474 0.000 2.253 202 K HA 0.382 4.649 4.320 -0.088 0.000 0.277 202 K C 0.175 176.550 176.600 -0.374 0.000 1.053 202 K CA -0.172 55.612 56.287 -0.838 0.000 0.892 202 K CB 1.508 33.143 32.500 -1.442 0.000 1.102 202 K HN 0.719 nan 8.250 nan 0.000 0.469 203 S N 3.648 119.251 115.700 -0.161 0.000 2.118 203 S HA -0.189 4.229 4.470 -0.088 0.000 0.160 203 S C 0.867 175.380 174.600 -0.145 0.000 1.407 203 S CA 1.318 59.456 58.200 -0.103 0.000 2.425 203 S CB -0.373 62.844 63.200 0.030 0.000 0.270 203 S HN 1.063 nan 8.310 nan 0.000 0.349 204 N N 0.494 119.189 118.700 -0.008 0.000 2.178 204 N HA -0.403 4.284 4.740 -0.088 0.000 0.229 204 N C 0.083 175.594 175.510 0.002 0.000 1.390 204 N CA 1.436 54.496 53.050 0.016 0.000 0.820 204 N CB -1.422 37.099 38.487 0.058 0.000 1.303 204 N HN 0.670 nan 8.380 nan 0.000 0.628 205 N N -1.393 117.283 118.700 -0.040 0.000 2.800 205 N HA -0.165 4.523 4.740 -0.088 0.000 0.250 205 N C -0.921 174.518 175.510 -0.118 0.000 1.078 205 N CA 1.311 54.303 53.050 -0.096 0.000 0.804 205 N CB -0.587 37.869 38.487 -0.051 0.000 1.135 205 N HN 0.523 nan 8.380 nan 0.000 0.565 206 R N -0.793 119.665 120.500 -0.070 0.000 2.500 206 R HA 0.347 4.634 4.340 -0.088 0.000 0.277 206 R C -0.473 175.701 176.300 -0.209 0.000 1.026 206 R CA -0.417 55.621 56.100 -0.103 0.000 1.058 206 R CB 0.606 30.820 30.300 -0.143 0.000 1.078 206 R HN 0.120 nan 8.270 nan 0.000 0.509 207 W N 1.756 122.923 121.300 -0.222 0.000 2.351 207 W HA 0.264 4.875 4.660 -0.081 0.000 0.311 207 W C -0.493 175.704 176.519 -0.536 0.000 1.168 207 W CA -0.019 57.166 57.345 -0.266 0.000 1.200 207 W CB 0.579 29.887 29.460 -0.253 0.000 1.221 207 W HN 0.398 nan 8.180 nan 0.000 0.519 208 Y N 1.441 121.728 120.300 -0.022 0.000 2.446 208 Y HA 0.241 4.739 4.550 -0.086 0.000 0.345 208 Y C 0.070 175.944 175.900 -0.043 0.000 0.984 208 Y CA -1.296 56.768 58.100 -0.060 0.000 1.058 208 Y CB 1.953 40.390 38.460 -0.037 0.000 1.220 208 Y HN 0.311 nan 8.280 nan 0.000 0.455 209 Q N 3.377 123.230 119.800 0.088 0.000 2.331 209 Q HA 0.286 4.573 4.340 -0.088 0.000 0.257 209 Q C -0.254 175.879 176.000 0.221 0.000 0.957 209 Q CA -0.481 55.383 55.803 0.101 0.000 0.923 209 Q CB 0.757 29.514 28.738 0.032 0.000 1.212 209 Q HN 0.762 nan 8.270 nan 0.000 0.443 210 M N 2.022 121.805 119.600 0.304 0.000 2.514 210 M HA 0.338 4.765 4.480 -0.088 0.000 0.258 210 M C 0.607 177.157 176.300 0.417 0.000 1.159 210 M CA 0.412 55.891 55.300 0.297 0.000 1.116 210 M CB 0.575 33.301 32.600 0.211 0.000 1.333 210 M HN 0.599 nan 8.290 nan 0.000 0.487 211 G N 0.728 109.830 108.800 0.503 0.000 2.694 211 G HA2 0.746 4.653 3.960 -0.088 0.000 0.290 211 G HA3 0.746 4.653 3.960 -0.088 0.000 0.290 211 G C -1.537 173.581 174.900 0.363 0.000 1.386 211 G CA -0.577 44.768 45.100 0.408 0.000 0.872 211 G HN 0.121 nan 8.290 nan 0.000 0.475 212 I N 0.386 121.133 120.570 0.296 0.000 2.498 212 I HA 0.278 4.396 4.170 -0.088 0.000 0.290 212 I C 0.061 176.323 176.117 0.243 0.000 1.032 212 I CA -1.093 60.370 61.300 0.270 0.000 1.073 212 I CB 2.393 40.508 38.000 0.192 0.000 1.251 212 I HN 0.175 nan 8.210 nan 0.000 0.426 213 V N 4.761 124.820 119.914 0.242 0.000 2.506 213 V HA -0.064 4.004 4.120 -0.088 0.000 0.296 213 V C 0.904 177.034 176.094 0.060 0.000 1.004 213 V CA 0.770 63.090 62.300 0.033 0.000 1.150 213 V CB 0.491 32.387 31.823 0.122 0.000 0.911 213 V HN 0.991 nan 8.190 nan 0.000 0.476 214 S N 5.197 120.874 115.700 -0.039 0.000 2.942 214 S HA 0.341 4.758 4.470 -0.088 0.000 0.220 214 S C -0.011 174.773 174.600 0.306 0.000 0.945 214 S CA 0.078 58.416 58.200 0.229 0.000 0.851 214 S CB 0.512 63.857 63.200 0.241 0.000 0.820 214 S HN 0.897 nan 8.310 nan 0.000 0.624 215 W N -0.266 120.995 121.300 -0.064 0.000 3.059 215 W HA 0.624 5.231 4.660 -0.088 0.000 0.329 215 W C -0.567 175.960 176.519 0.013 0.000 1.246 215 W CA -0.593 56.713 57.345 -0.065 0.000 1.190 215 W CB 0.293 29.681 29.460 -0.120 0.000 1.423 215 W HN 0.474 nan 8.180 nan 0.000 0.571 216 G N 0.399 109.406 108.800 0.345 0.000 2.619 216 G HA2 0.580 4.487 3.960 -0.088 0.000 0.305 216 G HA3 0.580 4.487 3.960 -0.088 0.000 0.305 216 G C -1.887 173.192 174.900 0.300 0.000 1.330 216 G CA -0.816 44.421 45.100 0.228 0.000 0.789 216 G HN 0.517 nan 8.290 nan 0.000 0.487 220 c N 1.146 119.770 118.600 0.041 0.000 3.206 220 c HA 0.764 5.281 4.570 -0.088 0.000 0.206 220 c C 0.008 174.114 174.090 0.026 0.000 1.836 220 c CA -0.726 55.627 56.329 0.039 0.000 1.382 220 c CB -1.483 41.054 42.510 0.046 0.000 2.405 220 c HN 0.591 nan 8.230 nan 0.000 0.516 221 R N 0.360 120.845 120.500 -0.024 0.000 3.329 221 R HA 0.133 4.420 4.340 -0.088 0.000 0.251 221 R C -2.040 174.217 176.300 -0.072 0.000 1.023 221 R CA -0.478 55.605 56.100 -0.029 0.000 1.009 221 R CB 0.598 30.889 30.300 -0.016 0.000 1.250 221 R HN 0.279 nan 8.270 nan 0.000 0.518 222 D N 0.707 121.076 120.400 -0.051 0.000 2.455 222 D HA 0.195 4.782 4.640 -0.088 0.000 0.241 222 D C 1.340 177.580 176.300 -0.100 0.000 1.138 222 D CA 1.989 55.949 54.000 -0.068 0.000 0.877 222 D CB 0.880 41.666 40.800 -0.023 0.000 1.187 222 D HN 0.773 nan 8.370 nan 0.000 0.451 223 G N 1.814 110.511 108.800 -0.171 0.000 2.179 223 G HA2 -0.246 3.662 3.960 -0.088 0.000 0.260 223 G HA3 -0.246 3.662 3.960 -0.088 0.000 0.260 223 G C 0.249 175.010 174.900 -0.231 0.000 0.977 223 G CA 0.180 45.201 45.100 -0.132 0.000 0.641 223 G HN 0.454 nan 8.290 nan 0.000 0.533 224 K N -0.586 119.559 120.400 -0.425 0.000 2.328 224 K HA 0.715 4.982 4.320 -0.088 0.000 0.246 224 K C -1.045 175.137 176.600 -0.696 0.000 0.955 224 K CA -0.688 55.408 56.287 -0.320 0.000 0.817 224 K CB 1.977 34.436 32.500 -0.069 0.000 1.208 224 K HN 0.186 nan 8.250 nan 0.000 0.432 225 Y N -1.241 119.055 120.300 -0.006 0.000 2.576 225 Y HA 0.448 4.946 4.550 -0.088 0.000 0.346 225 Y C 0.771 176.527 175.900 -0.240 0.000 1.018 225 Y CA -1.133 56.874 58.100 -0.154 0.000 1.050 225 Y CB 1.896 40.165 38.460 -0.318 0.000 1.280 225 Y HN 0.707 nan 8.280 nan 0.000 0.474 226 G N 0.924 109.656 108.800 -0.113 0.000 2.395 226 G HA2 0.503 4.411 3.960 -0.088 0.000 0.283 226 G HA3 0.503 4.411 3.960 -0.088 0.000 0.283 226 G C -1.552 172.942 174.900 -0.676 0.000 1.178 226 G CA -0.228 44.712 45.100 -0.266 0.000 0.837 226 G HN 0.330 nan 8.290 nan 0.000 0.518 227 F N 0.346 119.767 119.950 -0.881 0.000 2.469 227 F HA 0.518 4.993 4.527 -0.088 0.000 0.332 227 F C -0.444 174.648 175.800 -1.181 0.000 1.103 227 F CA -0.542 56.854 58.000 -1.006 0.000 0.979 227 F CB 2.023 40.083 39.000 -1.567 0.000 1.137 227 F HN 0.329 nan 8.300 nan 0.000 0.463 228 Y N 0.144 120.102 120.300 -0.569 0.000 2.446 228 Y HA 0.419 4.916 4.550 -0.089 0.000 0.345 228 Y C 0.315 175.987 175.900 -0.380 0.000 0.984 228 Y CA -1.289 56.457 58.100 -0.590 0.000 1.058 228 Y CB 1.700 39.327 38.460 -1.388 0.000 1.220 228 Y HN 0.439 nan 8.280 nan 0.000 0.455 229 T N 2.682 117.240 114.554 0.007 0.000 2.888 229 T HA -0.058 4.239 4.350 -0.088 0.000 0.301 229 T C -0.226 174.601 174.700 0.212 0.000 1.001 229 T CA -0.028 62.148 62.100 0.126 0.000 1.147 229 T CB -0.189 68.771 68.868 0.154 0.000 0.931 229 T HN 0.456 nan 8.240 nan 0.000 0.541 230 H N 4.424 123.614 119.070 0.199 0.000 3.067 230 H HA 0.199 4.702 4.556 -0.087 0.000 0.265 230 H C 0.939 176.423 175.328 0.260 0.000 1.234 230 H CA -0.703 55.558 56.048 0.356 0.000 1.452 230 H CB -0.069 29.897 29.762 0.341 0.000 1.527 230 H HN 0.388 nan 8.280 nan 0.000 0.486 231 V N 5.819 125.995 119.914 0.437 0.000 2.287 231 V HA -0.287 3.781 4.120 -0.088 0.000 0.248 231 V C 2.218 178.518 176.094 0.343 0.000 1.053 231 V CA 1.980 64.484 62.300 0.340 0.000 1.027 231 V CB -0.944 31.056 31.823 0.295 0.000 0.646 231 V HN 0.637 nan 8.190 nan 0.000 0.447 232 F N 1.070 121.222 119.950 0.336 0.000 2.269 232 F HA -0.119 4.355 4.527 -0.088 0.000 0.301 232 F C 2.489 178.406 175.800 0.196 0.000 1.082 232 F CA 1.442 59.587 58.000 0.241 0.000 1.360 232 F CB -0.245 38.873 39.000 0.197 0.000 1.041 232 F HN -0.038 nan 8.300 nan 0.000 0.512 233 R N 0.105 120.642 120.500 0.062 0.000 2.189 233 R HA -0.034 4.254 4.340 -0.088 0.000 0.223 233 R C 1.554 177.781 176.300 -0.121 0.000 1.092 233 R CA 1.162 57.158 56.100 -0.173 0.000 0.989 233 R CB -0.310 29.826 30.300 -0.273 0.000 0.876 233 R HN 0.382 nan 8.270 nan 0.000 0.457 234 L N -0.049 121.171 121.223 -0.004 0.000 2.667 234 L HA 0.129 4.417 4.340 -0.088 0.000 0.232 234 L C 2.024 178.970 176.870 0.128 0.000 1.138 234 L CA -0.114 54.788 54.840 0.103 0.000 0.921 234 L CB -0.012 42.142 42.059 0.159 0.000 1.180 234 L HN -0.050 nan 8.230 nan 0.000 0.487 235 K N 1.029 121.389 120.400 -0.067 0.000 2.113 235 K HA -0.231 4.036 4.320 -0.088 0.000 0.208 235 K C 1.849 178.418 176.600 -0.052 0.000 1.047 235 K CA 1.515 57.746 56.287 -0.092 0.000 0.928 235 K CB 0.209 32.528 32.500 -0.301 0.000 0.716 235 K HN 0.085 nan 8.250 nan 0.000 0.446 236 K N -0.085 120.281 120.400 -0.058 0.000 2.026 236 K HA -0.184 4.084 4.320 -0.088 0.000 0.208 236 K C 1.492 178.122 176.600 0.050 0.000 1.048 236 K CA 1.460 57.739 56.287 -0.013 0.000 0.929 236 K CB -0.740 31.753 32.500 -0.011 0.000 0.713 236 K HN 0.314 nan 8.250 nan 0.000 0.439 237 W N 1.104 122.385 121.300 -0.032 0.000 2.338 237 W HA -0.134 4.473 4.660 -0.089 0.000 0.304 237 W C 1.531 178.010 176.519 -0.066 0.000 1.212 237 W CA 1.511 58.839 57.345 -0.029 0.000 1.264 237 W CB -0.307 29.186 29.460 0.055 0.000 1.142 237 W HN 0.009 nan 8.180 nan 0.000 0.512 238 I N 0.396 120.863 120.570 -0.172 0.000 2.226 238 I HA -0.360 3.757 4.170 -0.088 0.000 0.245 238 I C 2.630 178.462 176.117 -0.475 0.000 1.100 238 I CA 1.722 62.755 61.300 -0.446 0.000 1.374 238 I CB -0.759 37.164 38.000 -0.128 0.000 1.057 238 I HN 0.088 nan 8.210 nan 0.000 0.413 239 Q N 0.752 120.379 119.800 -0.289 0.000 2.002 239 Q HA -0.316 3.971 4.340 -0.088 0.000 0.204 239 Q C 2.177 177.994 176.000 -0.304 0.000 0.988 239 Q CA 2.369 58.024 55.803 -0.248 0.000 0.843 239 Q CB -0.177 28.474 28.738 -0.145 0.000 0.908 239 Q HN 0.284 nan 8.270 nan 0.000 0.420 240 K N 0.079 120.309 120.400 -0.284 0.000 2.032 240 K HA -0.242 4.025 4.320 -0.088 0.000 0.218 240 K C 1.816 178.191 176.600 -0.375 0.000 1.054 240 K CA 2.115 58.236 56.287 -0.277 0.000 0.941 240 K CB -0.582 31.790 32.500 -0.213 0.000 0.720 240 K HN 0.073 nan 8.250 nan 0.000 0.449 241 V N 0.998 120.583 119.914 -0.548 0.000 2.287 241 V HA -0.259 3.809 4.120 -0.088 0.000 0.248 241 V C 2.368 178.188 176.094 -0.458 0.000 1.053 241 V CA 2.210 64.189 62.300 -0.536 0.000 1.027 241 V CB -0.399 30.817 31.823 -1.012 0.000 0.646 241 V HN 0.372 nan 8.190 nan 0.000 0.447 242 I N 1.143 121.333 120.570 -0.634 0.000 2.286 242 I HA -0.171 3.946 4.170 -0.088 0.000 0.245 242 I C 2.066 178.043 176.117 -0.233 0.000 1.104 242 I CA 1.811 62.733 61.300 -0.631 0.000 1.397 242 I CB -0.441 37.068 38.000 -0.818 0.000 1.072 242 I HN 0.529 nan 8.210 nan 0.000 0.417 243 D N -0.197 120.061 120.400 -0.236 0.000 2.350 243 D HA -0.185 4.402 4.640 -0.088 0.000 0.213 243 D C 1.822 178.017 176.300 -0.176 0.000 1.031 243 D CA 0.253 54.166 54.000 -0.145 0.000 0.861 243 D CB -0.279 40.447 40.800 -0.123 0.000 0.926 243 D HN 0.500 nan 8.370 nan 0.000 0.520 244 Q N -0.697 118.923 119.800 -0.300 0.000 2.396 244 Q HA 0.073 4.361 4.340 -0.088 0.000 0.209 244 Q C 0.218 175.862 176.000 -0.593 0.000 0.906 244 Q CA 0.374 55.874 55.803 -0.505 0.000 0.927 244 Q CB -0.037 28.256 28.738 -0.741 0.000 1.069 244 Q HN 0.235 nan 8.270 nan 0.000 0.523 245 F N 0.067 119.996 119.950 -0.034 0.000 2.746 245 F HA 0.520 4.995 4.527 -0.087 0.000 0.320 245 F C 0.764 176.690 175.800 0.210 0.000 1.097 245 F CA 0.292 58.347 58.000 0.091 0.000 1.195 245 F CB 1.570 40.614 39.000 0.075 0.000 1.056 245 F HN 0.211 nan 8.300 nan 0.000 0.562 246 G N 0.000 108.995 108.800 0.325 0.000 5.446 246 G HA2 0.000 3.907 3.960 -0.088 0.000 0.244 246 G HA3 0.000 3.907 3.960 -0.088 0.000 0.244 246 G CA 0.000 45.288 45.100 0.314 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925