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 3ko3_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI NL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.114 0.000 1.140 1 M CA 0.000 55.464 55.300 0.273 0.000 0.988 1 M CB 0.000 32.751 32.600 0.251 0.000 1.302 2 R N 1.406 121.930 120.500 0.040 0.000 2.561 2 R HA 0.915 5.255 4.340 0.000 0.000 0.297 2 R C -1.440 174.771 176.300 -0.148 0.000 0.969 2 R CA -0.953 55.008 56.100 -0.232 0.000 0.879 2 R CB 2.596 32.647 30.300 -0.415 0.000 1.178 2 R HN 0.897 nan 8.270 nan 0.000 0.445 3 V N 4.110 123.891 119.914 -0.221 0.000 2.540 3 V HA 0.419 4.539 4.120 0.000 0.000 0.302 3 V C -0.837 175.235 176.094 -0.036 0.000 1.035 3 V CA -0.715 61.550 62.300 -0.058 0.000 0.873 3 V CB 2.194 34.014 31.823 -0.004 0.000 0.992 3 V HN 0.472 nan 8.190 nan 0.000 0.428 4 V N 8.142 128.145 119.914 0.149 0.000 2.370 4 V HA 0.504 4.624 4.120 0.000 0.000 0.279 4 V C -0.016 176.220 176.094 0.237 0.000 1.029 4 V CA -0.305 62.142 62.300 0.244 0.000 0.870 4 V CB 1.414 33.419 31.823 0.302 0.000 0.984 4 V HN 0.675 nan 8.190 nan 0.000 0.451 5 I N 5.195 125.849 120.570 0.139 0.000 2.377 5 I HA 0.507 4.677 4.170 0.000 0.000 0.293 5 I C -0.203 175.963 176.117 0.081 0.000 0.987 5 I CA -0.432 60.912 61.300 0.074 0.000 1.185 5 I CB 1.700 39.719 38.000 0.032 0.000 1.341 5 I HN 0.558 nan 8.210 nan 0.000 0.455 6 Q N 4.841 124.676 119.800 0.058 0.000 2.356 6 Q HA 0.449 4.789 4.340 0.000 0.000 0.270 6 Q C -0.689 175.305 176.000 -0.009 0.000 1.058 6 Q CA -0.906 54.926 55.803 0.048 0.000 0.802 6 Q CB 3.007 31.811 28.738 0.110 0.000 1.303 6 Q HN 0.441 nan 8.270 nan 0.000 0.444 7 R N 1.864 122.328 120.500 -0.059 0.000 2.296 7 R HA 0.259 4.599 4.340 0.000 0.000 0.323 7 R C -0.485 175.799 176.300 -0.027 0.000 1.067 7 R CA -0.145 55.882 56.100 -0.121 0.000 0.946 7 R CB 0.251 30.373 30.300 -0.296 0.000 0.991 7 R HN 0.489 nan 8.270 nan 0.000 0.448 8 V N 1.351 121.285 119.914 0.033 0.000 2.769 8 V HA 0.413 4.533 4.120 0.000 0.000 0.312 8 V C 0.365 176.480 176.094 0.035 0.000 1.058 8 V CA -0.749 61.569 62.300 0.030 0.000 0.952 8 V CB 2.159 33.990 31.823 0.013 0.000 1.019 8 V HN 0.781 nan 8.190 nan 0.000 0.445 9 K N 1.950 122.353 120.400 0.006 0.000 2.352 9 K HA 0.512 4.832 4.320 0.000 0.000 0.194 9 K C 0.642 177.212 176.600 -0.050 0.000 1.038 9 K CA 0.783 57.055 56.287 -0.024 0.000 1.023 9 K CB 0.784 33.279 32.500 -0.007 0.000 0.840 9 K HN 1.117 nan 8.250 nan 0.000 0.519 10 G N -0.007 108.775 108.800 -0.031 0.000 2.411 10 G HA2 0.560 4.520 3.960 0.000 0.000 0.295 10 G HA3 0.560 4.520 3.960 0.000 0.000 0.295 10 G C -2.014 172.875 174.900 -0.019 0.000 1.542 10 G CA -0.408 44.673 45.100 -0.032 0.000 0.814 10 G HN 0.087 nan 8.290 nan 0.000 0.557 11 A N -0.004 122.803 122.820 -0.021 0.000 2.594 11 A HA 0.859 5.179 4.320 0.000 0.000 0.295 11 A C -1.370 176.204 177.584 -0.017 0.000 1.071 11 A CA -0.566 51.460 52.037 -0.017 0.000 0.685 11 A CB 1.371 20.353 19.000 -0.030 0.000 1.285 11 A HN 1.107 nan 8.150 nan 0.000 0.405 12 I N 1.968 122.531 120.570 -0.010 0.000 2.517 12 I HA 0.286 4.456 4.170 0.000 0.000 0.280 12 I C -0.903 175.211 176.117 -0.005 0.000 1.061 12 I CA -0.207 61.090 61.300 -0.006 0.000 1.091 12 I CB 1.597 39.597 38.000 0.001 0.000 1.205 12 I HN 0.633 nan 8.210 nan 0.000 0.459 13 L N 5.878 127.096 121.223 -0.008 0.000 2.292 13 L HA 0.595 4.936 4.340 0.000 0.000 0.284 13 L C -0.320 176.552 176.870 0.003 0.000 1.065 13 L CA 0.483 55.318 54.840 -0.010 0.000 0.806 13 L CB 1.127 43.177 42.059 -0.015 0.000 1.175 13 L HN 0.520 nan 8.230 nan 0.000 0.431 14 S N 3.282 118.986 115.700 0.006 0.000 2.570 14 S HA 0.781 5.251 4.470 0.000 0.000 0.286 14 S C -1.046 173.580 174.600 0.044 0.000 1.099 14 S CA -0.610 57.608 58.200 0.030 0.000 0.913 14 S CB 2.122 65.349 63.200 0.044 0.000 1.085 14 S HN 0.589 nan 8.310 nan 0.000 0.480 15 V N 0.023 119.981 119.914 0.074 0.000 2.914 15 V HA 0.675 4.795 4.120 0.000 0.000 0.314 15 V C -0.374 175.802 176.094 0.136 0.000 1.084 15 V CA -1.510 60.860 62.300 0.117 0.000 0.963 15 V CB 1.403 33.279 31.823 0.088 0.000 1.025 15 V HN 0.784 nan 8.190 nan 0.000 0.432 16 R N 2.617 123.226 120.500 0.182 0.000 2.504 16 R HA 0.162 4.502 4.340 0.000 0.000 0.291 16 R C 0.453 176.791 176.300 0.063 0.000 0.974 16 R CA 0.376 56.535 56.100 0.098 0.000 1.077 16 R CB 0.289 30.624 30.300 0.058 0.000 0.926 16 R HN 0.924 nan 8.270 nan 0.000 0.407 26 E N 1.369 121.570 120.200 0.003 0.000 2.413 26 E HA 0.669 5.019 4.350 0.000 0.000 0.263 26 E C 0.112 176.726 176.600 0.025 0.000 1.015 26 E CA 0.514 56.922 56.400 0.013 0.000 0.916 26 E CB 0.227 29.933 29.700 0.010 0.000 0.947 26 E HN 0.888 nan 8.360 nan 0.000 0.440 27 L N 0.941 122.185 121.223 0.035 0.000 2.472 27 L HA 0.459 4.799 4.340 0.000 0.000 0.260 27 L C -0.151 176.745 176.870 0.044 0.000 0.963 27 L CA -0.769 54.102 54.840 0.052 0.000 0.829 27 L CB 2.624 44.727 42.059 0.074 0.000 1.348 27 L HN 0.798 nan 8.230 nan 0.000 0.408 28 E N 2.858 123.086 120.200 0.047 0.000 2.151 28 E HA 0.477 4.827 4.350 0.000 0.000 0.275 28 E C -1.105 175.516 176.600 0.035 0.000 0.936 28 E CA -0.706 55.716 56.400 0.036 0.000 0.777 28 E CB 1.470 31.191 29.700 0.035 0.000 1.108 28 E HN 0.502 nan 8.360 nan 0.000 0.401 29 I N 6.328 126.914 120.570 0.026 0.000 2.452 29 I HA 0.052 4.222 4.170 0.000 0.000 0.287 29 I C 1.102 177.231 176.117 0.019 0.000 1.079 29 I CA 0.122 61.435 61.300 0.021 0.000 1.387 29 I CB 0.704 38.713 38.000 0.015 0.000 1.404 29 I HN 0.703 nan 8.210 nan 0.000 0.522 30 I N 3.342 123.924 120.570 0.020 0.000 3.445 30 I HA 0.214 4.384 4.170 0.000 0.000 0.288 30 I C 0.449 176.574 176.117 0.012 0.000 1.198 30 I CA 0.760 62.072 61.300 0.020 0.000 1.417 30 I CB 0.581 38.598 38.000 0.029 0.000 1.205 30 I HN 0.378 nan 8.210 nan 0.000 0.448 31 S N 0.767 116.471 115.700 0.007 0.000 2.542 31 S HA 0.630 5.100 4.470 0.000 0.000 0.293 31 S C -0.876 173.720 174.600 -0.007 0.000 1.089 31 S CA -0.589 57.611 58.200 -0.001 0.000 0.961 31 S CB 1.982 65.179 63.200 -0.004 0.000 1.062 31 S HN 0.388 nan 8.310 nan 0.000 0.483 32 E N 1.453 121.646 120.200 -0.012 0.000 2.331 32 E HA 0.668 5.018 4.350 0.000 0.000 0.275 32 E C -1.697 174.891 176.600 -0.020 0.000 0.895 32 E CA -0.799 55.592 56.400 -0.014 0.000 0.753 32 E CB 1.356 31.049 29.700 -0.010 0.000 1.216 32 E HN 0.696 nan 8.360 nan 0.000 0.434 33 I N 0.463 121.018 120.570 -0.024 0.000 2.686 33 I HA 0.550 4.720 4.170 0.000 0.000 0.295 33 I C -0.023 176.071 176.117 -0.038 0.000 1.114 33 I CA -1.007 60.276 61.300 -0.028 0.000 1.038 33 I CB 1.820 39.804 38.000 -0.027 0.000 1.238 33 I HN 0.258 nan 8.210 nan 0.000 0.420 34 K N 2.480 122.850 120.400 -0.051 0.000 3.013 34 K HA 0.274 4.594 4.320 0.000 0.000 0.321 34 K C 0.069 176.580 176.600 -0.149 0.000 1.004 34 K CA -0.464 55.773 56.287 -0.084 0.000 1.441 34 K CB -0.267 32.182 32.500 -0.084 0.000 1.653 34 K HN 0.636 nan 8.250 nan 0.000 0.661 35 N N 0.897 119.413 118.700 -0.305 0.000 2.294 35 N HA 0.040 4.780 4.740 0.000 0.000 0.248 35 N C 0.629 175.840 175.510 -0.498 0.000 1.242 35 N CA 1.368 54.067 53.050 -0.586 0.000 0.848 35 N CB 0.456 38.106 38.487 -1.395 0.000 1.084 35 N HN 0.650 nan 8.380 nan 0.000 0.457 36 G N 0.664 109.418 108.800 -0.077 0.000 2.347 36 G HA2 0.094 4.054 3.960 0.000 0.000 0.224 36 G HA3 0.094 4.054 3.960 0.000 0.000 0.224 36 G C -1.770 173.363 174.900 0.388 0.000 1.318 36 G CA -0.794 44.493 45.100 0.312 0.000 1.016 36 G HN 0.402 nan 8.290 nan 0.000 0.469 37 L N 0.643 122.013 121.223 0.246 0.000 2.385 37 L HA 0.689 5.029 4.340 0.000 0.000 0.273 37 L C -0.403 176.464 176.870 -0.005 0.000 0.990 37 L CA -0.748 54.165 54.840 0.123 0.000 0.821 37 L CB 2.185 44.336 42.059 0.152 0.000 1.279 37 L HN 0.630 nan 8.230 nan 0.000 0.412 38 I N 2.074 122.597 120.570 -0.079 0.000 2.385 38 I HA 0.380 4.550 4.170 0.000 0.000 0.294 38 I C -0.829 175.090 176.117 -0.329 0.000 0.988 38 I CA -0.069 61.085 61.300 -0.244 0.000 1.265 38 I CB 0.955 38.763 38.000 -0.320 0.000 1.388 38 I HN 0.652 nan 8.210 nan 0.000 0.480 39 C N 7.457 126.516 119.300 -0.402 0.000 2.356 39 C HA 0.422 4.882 4.460 0.000 0.000 0.324 39 C C -0.505 174.297 174.990 -0.313 0.000 1.167 39 C CA -0.780 58.081 59.018 -0.260 0.000 1.420 39 C CB -0.412 27.284 27.740 -0.074 0.000 2.036 39 C HN 0.505 nan 8.230 nan 0.000 0.435 40 F N 3.505 123.460 119.950 0.008 0.000 2.413 40 F HA 0.407 4.934 4.527 -0.000 0.000 0.359 40 F C 0.415 176.217 175.800 0.003 0.000 1.122 40 F CA -0.343 57.648 58.000 -0.015 0.000 1.160 40 F CB 0.440 39.414 39.000 -0.043 0.000 1.146 40 F HN 0.409 nan 8.300 nan 0.000 0.514 41 L N 4.167 125.493 121.223 0.171 0.000 2.294 41 L HA 0.644 4.984 4.340 0.000 0.000 0.283 41 L C 0.087 177.060 176.870 0.171 0.000 1.015 41 L CA -0.339 54.607 54.840 0.176 0.000 0.831 41 L CB 0.763 42.974 42.059 0.254 0.000 1.217 41 L HN 0.705 nan 8.230 nan 0.000 0.420 42 G N 5.878 114.760 108.800 0.135 0.000 2.377 42 G HA2 0.584 4.544 3.960 0.000 0.000 0.299 42 G HA3 0.584 4.544 3.960 0.000 0.000 0.299 42 G C -0.642 174.593 174.900 0.558 0.000 1.150 42 G CA -0.523 44.720 45.100 0.237 0.000 0.847 42 G HN 0.586 nan 8.290 nan 0.000 0.501 43 I N 1.528 122.502 120.570 0.675 0.000 2.433 43 I HA 0.275 4.445 4.170 0.000 0.000 0.292 43 I C -0.419 175.709 176.117 0.019 0.000 1.001 43 I CA -0.968 60.557 61.300 0.375 0.000 1.119 43 I CB 2.150 40.291 38.000 0.236 0.000 1.289 43 I HN 0.421 nan 8.210 nan 0.000 0.438 44 H N 5.991 124.886 119.070 -0.291 0.000 2.458 44 H HA 0.215 4.771 4.556 -0.000 0.000 0.330 44 H C 0.405 175.531 175.328 -0.336 0.000 1.111 44 H CA -0.511 55.156 56.048 -0.635 0.000 1.245 44 H CB 1.988 31.472 29.762 -0.463 0.000 1.456 44 H HN 0.663 nan 8.280 nan 0.000 0.488 45 K N 2.579 122.758 120.400 -0.367 0.000 2.286 45 K HA -0.108 4.212 4.320 0.000 0.000 0.203 45 K C 0.199 176.805 176.600 0.011 0.000 1.045 45 K CA 1.354 57.542 56.287 -0.164 0.000 0.935 45 K CB 0.252 32.636 32.500 -0.193 0.000 0.737 45 K HN 0.275 nan 8.250 nan 0.000 0.460 46 N N 1.723 120.581 118.700 0.263 0.000 2.635 46 N HA 0.094 4.834 4.740 0.000 0.000 0.307 46 N C -1.261 174.323 175.510 0.123 0.000 1.433 46 N CA -0.059 53.101 53.050 0.183 0.000 0.973 46 N CB 0.638 39.238 38.487 0.188 0.000 1.304 46 N HN 0.153 nan 8.380 nan 0.000 0.507 47 D N 0.822 121.242 120.400 0.033 0.000 2.317 47 D HA 0.079 4.719 4.640 0.000 0.000 0.234 47 D C 0.798 177.179 176.300 0.135 0.000 1.112 47 D CA -0.055 53.965 54.000 0.033 0.000 0.840 47 D CB 1.439 42.154 40.800 -0.141 0.000 1.078 47 D HN 0.227 nan 8.370 nan 0.000 0.486 48 T N -0.386 114.300 114.554 0.221 0.000 2.788 48 T HA -0.002 4.348 4.350 0.000 0.000 0.287 48 T C 1.421 176.434 174.700 0.522 0.000 1.007 48 T CA -0.706 61.587 62.100 0.322 0.000 1.005 48 T CB 0.862 69.846 68.868 0.193 0.000 1.012 48 T HN 0.546 nan 8.240 nan 0.000 0.530 49 W N 0.921 122.376 121.300 0.258 0.000 2.392 49 W HA -0.104 4.556 4.660 -0.000 0.000 0.279 49 W C 1.505 178.092 176.519 0.114 0.000 1.225 49 W CA 1.009 58.437 57.345 0.138 0.000 1.233 49 W CB 0.024 29.496 29.460 0.021 0.000 1.122 49 W HN 0.777 nan 8.180 nan 0.000 0.561 50 E N 0.669 120.921 120.200 0.086 0.000 2.110 50 E HA -0.212 4.138 4.350 0.000 0.000 0.193 50 E C 1.586 178.163 176.600 -0.039 0.000 0.988 50 E CA 1.447 57.826 56.400 -0.035 0.000 0.804 50 E CB -0.738 28.980 29.700 0.029 0.000 0.745 50 E HN 0.417 nan 8.360 nan 0.000 0.458 51 D N 0.989 121.431 120.400 0.070 0.000 2.087 51 D HA -0.167 4.473 4.640 0.000 0.000 0.192 51 D C 1.936 178.295 176.300 0.098 0.000 0.993 51 D CA 1.651 55.730 54.000 0.133 0.000 0.828 51 D CB -0.180 40.756 40.800 0.228 0.000 0.968 51 D HN 0.132 nan 8.370 nan 0.000 0.448 52 A N 1.065 123.924 122.820 0.064 0.000 1.903 52 A HA -0.220 4.100 4.320 0.000 0.000 0.219 52 A C 2.214 179.555 177.584 -0.405 0.000 1.191 52 A CA 1.397 53.333 52.037 -0.168 0.000 0.638 52 A CB -0.845 17.822 19.000 -0.555 0.000 0.823 52 A HN 0.199 nan 8.150 nan 0.000 0.451 53 L N -2.346 118.534 121.223 -0.571 0.000 2.291 53 L HA -0.048 4.292 4.340 0.000 0.000 0.214 53 L C 2.189 178.917 176.870 -0.237 0.000 1.120 53 L CA 1.599 56.127 54.840 -0.519 0.000 0.799 53 L CB -0.757 40.982 42.059 -0.533 0.000 0.925 53 L HN 0.592 nan 8.230 nan 0.000 0.446 54 Y N -1.217 118.946 120.300 -0.229 0.000 2.365 54 Y HA -0.091 4.459 4.550 0.000 0.000 0.293 54 Y C 2.253 178.077 175.900 -0.126 0.000 1.119 54 Y CA 0.984 58.998 58.100 -0.143 0.000 1.203 54 Y CB 0.197 38.605 38.460 -0.086 0.000 1.026 54 Y HN 0.034 nan 8.280 nan 0.000 0.549 55 I N 0.185 120.679 120.570 -0.126 0.000 2.163 55 I HA -0.280 3.890 4.170 0.000 0.000 0.240 55 I C 2.354 178.337 176.117 -0.224 0.000 1.081 55 I CA 1.411 62.629 61.300 -0.137 0.000 1.353 55 I CB -1.156 36.856 38.000 0.019 0.000 1.054 55 I HN 0.256 nan 8.210 nan 0.000 0.407 56 I N 0.618 120.957 120.570 -0.384 0.000 2.208 56 I HA -0.352 3.818 4.170 0.000 0.000 0.245 56 I C 2.810 178.656 176.117 -0.451 0.000 1.097 56 I CA 1.446 62.304 61.300 -0.737 0.000 1.363 56 I CB -0.502 36.934 38.000 -0.940 0.000 1.051 56 I HN 0.235 nan 8.210 nan 0.000 0.413 57 R N 1.333 121.623 120.500 -0.351 0.000 2.083 57 R HA -0.199 4.141 4.340 0.000 0.000 0.237 57 R C 2.275 178.430 176.300 -0.242 0.000 1.137 57 R CA 1.586 57.527 56.100 -0.266 0.000 0.951 57 R CB -0.033 30.119 30.300 -0.245 0.000 0.851 57 R HN 0.101 nan 8.270 nan 0.000 0.434 58 K N 0.112 120.325 120.400 -0.312 0.000 2.116 58 K HA -0.015 4.305 4.320 0.000 0.000 0.203 58 K C 2.179 178.717 176.600 -0.104 0.000 1.052 58 K CA 1.145 57.279 56.287 -0.256 0.000 0.952 58 K CB -0.548 31.722 32.500 -0.384 0.000 0.729 58 K HN 0.287 nan 8.250 nan 0.000 0.446 59 C N 1.057 120.336 119.300 -0.035 0.000 2.413 59 C HA -0.066 4.394 4.460 0.000 0.000 0.277 59 C C 2.680 177.736 174.990 0.109 0.000 1.265 59 C CA 0.617 59.699 59.018 0.106 0.000 1.752 59 C CB -0.927 27.006 27.740 0.321 0.000 1.998 59 C HN 0.348 nan 8.230 nan 0.000 0.489 60 L N 0.233 121.477 121.223 0.036 0.000 2.418 60 L HA 0.010 4.350 4.340 0.000 0.000 0.218 60 L C 1.684 178.520 176.870 -0.057 0.000 1.125 60 L CA 1.208 56.034 54.840 -0.023 0.000 0.835 60 L CB -0.305 41.708 42.059 -0.076 0.000 0.953 60 L HN 0.397 nan 8.230 nan 0.000 0.454 61 N N -1.714 116.962 118.700 -0.040 0.000 2.239 61 N HA 0.200 4.940 4.740 0.000 0.000 0.208 61 N C 0.042 175.559 175.510 0.012 0.000 1.200 61 N CA -0.229 52.803 53.050 -0.030 0.000 0.895 61 N CB 0.584 39.036 38.487 -0.059 0.000 1.085 61 N HN -0.012 nan 8.380 nan 0.000 0.500 62 L N 1.562 122.794 121.223 0.014 0.000 2.525 62 L HA 0.107 4.447 4.340 0.000 0.000 0.278 62 L C 0.313 177.251 176.870 0.113 0.000 1.218 62 L CA 0.410 55.267 54.840 0.028 0.000 0.878 62 L CB 0.484 42.539 42.059 -0.007 0.000 1.127 62 L HN 0.004 nan 8.230 nan 0.000 0.492 63 R N 4.546 125.121 120.500 0.126 0.000 2.565 63 R HA 0.260 4.600 4.340 0.000 0.000 0.286 63 R C 0.328 176.819 176.300 0.317 0.000 1.256 63 R CA -0.112 56.116 56.100 0.215 0.000 1.238 63 R CB 0.370 30.772 30.300 0.170 0.000 1.153 63 R HN 0.611 nan 8.270 nan 0.000 0.553 64 L N 0.729 122.127 121.223 0.291 0.000 2.664 64 L HA 0.303 4.643 4.340 0.000 0.000 0.233 64 L C 0.223 176.997 176.870 -0.160 0.000 1.113 64 L CA -0.171 54.765 54.840 0.160 0.000 0.896 64 L CB 0.303 42.242 42.059 -0.199 0.000 1.163 64 L HN 0.399 nan 8.230 nan 0.000 0.497 65 W N 0.848 122.203 121.300 0.091 0.000 2.570 65 W HA 0.325 4.985 4.660 -0.000 0.000 0.337 65 W C -0.382 176.098 176.519 -0.066 0.000 1.067 65 W CA -0.830 56.511 57.345 -0.007 0.000 1.229 65 W CB 1.282 30.775 29.460 0.054 0.000 1.355 65 W HN -0.093 nan 8.180 nan 0.000 0.555 66 N N 2.086 120.832 118.700 0.076 0.000 2.458 66 N HA 0.000 4.740 4.740 0.000 0.000 0.270 66 N C -0.092 175.450 175.510 0.053 0.000 1.102 66 N CA -0.071 52.972 53.050 -0.010 0.000 0.967 66 N CB 0.347 38.768 38.487 -0.111 0.000 1.078 66 N HN 0.212 nan 8.380 nan 0.000 0.471 67 N N 1.589 120.313 118.700 0.040 0.000 3.124 67 N HA 0.048 4.788 4.740 0.000 0.000 0.284 67 N C -1.081 174.435 175.510 0.011 0.000 1.209 67 N CA -0.425 52.641 53.050 0.026 0.000 1.149 67 N CB -0.475 38.026 38.487 0.023 0.000 1.434 67 N HN 0.389 nan 8.380 nan 0.000 0.529 68 D N 1.072 121.477 120.400 0.009 0.000 4.216 68 D HA -0.232 4.408 4.640 0.000 0.000 0.187 68 D C 0.659 176.958 176.300 -0.001 0.000 1.247 68 D CA 0.742 54.743 54.000 0.001 0.000 0.671 68 D CB -0.255 40.548 40.800 0.004 0.000 1.061 68 D HN 0.555 nan 8.370 nan 0.000 0.511 69 N N -0.501 118.197 118.700 -0.003 0.000 2.512 69 N HA -0.110 4.630 4.740 0.000 0.000 0.295 69 N C -1.196 174.316 175.510 0.003 0.000 0.782 69 N CA 0.424 53.475 53.050 0.001 0.000 1.097 69 N CB 0.328 38.818 38.487 0.005 0.000 2.295 69 N HN 0.127 nan 8.380 nan 0.000 1.297 70 K N 1.287 121.692 120.400 0.008 0.000 2.259 70 K HA 0.523 4.843 4.320 0.000 0.000 0.252 70 K C -0.327 176.272 176.600 -0.002 0.000 0.936 70 K CA -0.643 55.654 56.287 0.017 0.000 0.810 70 K CB 2.013 34.535 32.500 0.037 0.000 1.143 70 K HN 0.281 nan 8.250 nan 0.000 0.427 71 T N -1.775 112.771 114.554 -0.013 0.000 2.766 71 T HA 0.089 4.439 4.350 0.000 0.000 0.295 71 T C -0.091 174.615 174.700 0.010 0.000 1.024 71 T CA -0.634 61.395 62.100 -0.119 0.000 1.018 71 T CB -0.059 68.730 68.868 -0.133 0.000 1.002 71 T HN 0.725 nan 8.240 nan 0.000 0.532 72 W N 0.625 121.941 121.300 0.028 0.000 7.479 72 W HA -0.139 4.521 4.660 0.000 0.000 0.423 72 W C 0.495 177.039 176.519 0.042 0.000 1.709 72 W CA 0.752 58.110 57.345 0.022 0.000 1.205 72 W CB -1.354 28.107 29.460 0.002 0.000 2.942 72 W HN 0.939 nan 8.180 nan 0.000 1.617 73 D N -0.333 120.200 120.400 0.222 0.000 2.403 73 D HA 0.048 4.688 4.640 0.000 0.000 0.280 73 D C 0.667 177.056 176.300 0.148 0.000 1.091 73 D CA 0.746 54.840 54.000 0.157 0.000 0.884 73 D CB 0.481 41.341 40.800 0.099 0.000 1.427 73 D HN -0.142 nan 8.370 nan 0.000 0.504 74 K N 1.260 121.782 120.400 0.203 0.000 2.207 74 K HA 0.368 4.688 4.320 0.000 0.000 0.255 74 K C -0.236 176.546 176.600 0.302 0.000 0.941 74 K CA -0.646 55.749 56.287 0.180 0.000 0.825 74 K CB 1.931 34.499 32.500 0.114 0.000 1.119 74 K HN 0.182 nan 8.250 nan 0.000 0.430 75 N N -1.104 117.694 118.700 0.165 0.000 2.530 75 N HA 0.112 4.852 4.740 0.000 0.000 0.283 75 N C 0.994 176.544 175.510 0.067 0.000 1.238 75 N CA -0.675 52.504 53.050 0.216 0.000 0.971 75 N CB 0.101 38.646 38.487 0.097 0.000 1.195 75 N HN 0.127 nan 8.380 nan 0.000 0.583 76 V N -0.895 119.093 119.914 0.123 0.000 2.392 76 V HA -0.222 3.898 4.120 0.000 0.000 0.249 76 V C 1.988 177.927 176.094 -0.258 0.000 1.059 76 V CA 1.637 63.903 62.300 -0.056 0.000 1.051 76 V CB -1.071 30.807 31.823 0.092 0.000 0.658 76 V HN 0.615 nan 8.190 nan 0.000 0.455 77 K N 0.377 120.580 120.400 -0.328 0.000 2.007 77 K HA -0.131 4.189 4.320 0.000 0.000 0.206 77 K C 1.980 178.466 176.600 -0.189 0.000 1.047 77 K CA 1.559 57.647 56.287 -0.332 0.000 0.937 77 K CB -0.510 31.766 32.500 -0.374 0.000 0.718 77 K HN 0.438 nan 8.250 nan 0.000 0.438 78 D N 1.117 121.406 120.400 -0.184 0.000 2.239 78 D HA -0.171 4.469 4.640 0.000 0.000 0.202 78 D C 1.541 177.680 176.300 -0.269 0.000 0.993 78 D CA 1.228 55.127 54.000 -0.168 0.000 0.874 78 D CB -0.042 40.686 40.800 -0.120 0.000 0.922 78 D HN 0.219 nan 8.370 nan 0.000 0.464 79 L N -0.573 120.370 121.223 -0.467 0.000 2.728 79 L HA 0.155 4.495 4.340 0.000 0.000 0.238 79 L C 0.213 176.616 176.870 -0.778 0.000 1.143 79 L CA -0.284 54.076 54.840 -0.800 0.000 0.937 79 L CB -0.157 41.025 42.059 -1.461 0.000 1.225 79 L HN -0.147 nan 8.230 nan 0.000 0.507 80 N N -0.328 118.164 118.700 -0.346 0.000 2.740 80 N HA -0.245 4.495 4.740 0.000 0.000 0.248 80 N C -0.516 175.029 175.510 0.059 0.000 1.062 80 N CA 0.527 53.537 53.050 -0.066 0.000 0.704 80 N CB -0.874 37.576 38.487 -0.062 0.000 0.968 80 N HN 0.181 nan 8.380 nan 0.000 0.547 81 Y N 0.278 120.556 120.300 -0.038 0.000 2.418 81 Y HA 0.531 5.081 4.550 -0.000 0.000 0.327 81 Y C 1.310 177.273 175.900 0.104 0.000 1.309 81 Y CA -0.933 57.132 58.100 -0.060 0.000 1.423 81 Y CB 0.589 38.886 38.460 -0.272 0.000 1.423 81 Y HN 0.085 nan 8.280 nan 0.000 0.532 82 E N 0.097 120.445 120.200 0.248 0.000 2.249 82 E HA 0.644 4.994 4.350 0.000 0.000 0.263 82 E C -1.632 175.056 176.600 0.146 0.000 0.950 82 E CA -0.827 55.672 56.400 0.166 0.000 0.827 82 E CB 1.901 31.637 29.700 0.061 0.000 1.220 82 E HN 0.230 nan 8.360 nan 0.000 0.411 83 L N 1.587 122.858 121.223 0.080 0.000 2.431 83 L HA 0.369 4.709 4.340 0.000 0.000 0.266 83 L C -1.506 175.308 176.870 -0.093 0.000 0.978 83 L CA -0.577 54.263 54.840 -0.001 0.000 0.822 83 L CB 1.768 43.804 42.059 -0.039 0.000 1.310 83 L HN 0.340 nan 8.230 nan 0.000 0.409 84 L N 4.820 125.971 121.223 -0.120 0.000 2.324 84 L HA 0.598 4.938 4.340 0.000 0.000 0.274 84 L C -1.025 175.734 176.870 -0.184 0.000 1.012 84 L CA -0.179 54.579 54.840 -0.137 0.000 0.859 84 L CB 0.657 42.646 42.059 -0.116 0.000 1.224 84 L HN 0.298 nan 8.230 nan 0.000 0.429 85 I N 6.301 126.770 120.570 -0.168 0.000 2.337 85 I HA 0.299 4.469 4.170 0.000 0.000 0.291 85 I C -0.120 176.031 176.117 0.056 0.000 1.046 85 I CA -0.365 60.872 61.300 -0.104 0.000 1.324 85 I CB 1.074 38.977 38.000 -0.162 0.000 1.409 85 I HN 0.252 nan 8.210 nan 0.000 0.494 86 V N 5.424 125.319 119.914 -0.032 0.000 2.444 86 V HA 0.228 4.348 4.120 0.000 0.000 0.294 86 V C 0.489 176.567 176.094 -0.026 0.000 1.022 86 V CA -0.665 61.611 62.300 -0.040 0.000 0.850 86 V CB 1.965 33.714 31.823 -0.123 0.000 0.992 86 V HN 0.853 nan 8.190 nan 0.000 0.426 87 S N 4.935 120.519 115.700 -0.193 0.000 2.498 87 S HA 0.186 4.656 4.470 0.000 0.000 0.281 87 S C -0.157 174.352 174.600 -0.152 0.000 1.265 87 S CA -0.130 57.928 58.200 -0.236 0.000 1.071 87 S CB 0.128 62.971 63.200 -0.595 0.000 0.894 87 S HN 0.693 nan 8.310 nan 0.000 0.491 88 Q N 4.742 124.511 119.800 -0.052 0.000 2.771 88 Q HA 0.168 4.508 4.340 0.000 0.000 0.247 88 Q C 0.263 176.178 176.000 -0.140 0.000 0.986 88 Q CA -0.343 55.376 55.803 -0.139 0.000 0.713 88 Q CB 0.820 29.528 28.738 -0.050 0.000 1.241 88 Q HN 0.942 nan 8.270 nan 0.000 0.488 89 F N 0.346 120.222 119.950 -0.122 0.000 2.333 89 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 89 F C 1.784 177.570 175.800 -0.024 0.000 1.083 89 F CA 1.295 59.275 58.000 -0.033 0.000 1.395 89 F CB -0.659 38.260 39.000 -0.135 0.000 1.056 89 F HN 0.288 nan 8.300 nan 0.000 0.529 90 T N -1.569 112.514 114.554 -0.785 0.000 3.155 90 T HA 0.000 4.350 4.350 0.000 0.000 0.264 90 T C 1.569 176.252 174.700 -0.029 0.000 1.160 90 T CA 0.858 62.691 62.100 -0.446 0.000 1.075 90 T CB -0.904 67.612 68.868 -0.586 0.000 0.921 90 T HN 0.531 nan 8.240 nan 0.000 0.533 91 L N -1.020 120.134 121.223 -0.116 0.000 2.313 91 L HA 0.260 4.600 4.340 0.000 0.000 0.214 91 L C 1.243 177.951 176.870 -0.270 0.000 1.119 91 L CA 0.671 55.383 54.840 -0.213 0.000 0.809 91 L CB -0.225 41.635 42.059 -0.331 0.000 0.933 91 L HN 0.274 nan 8.230 nan 0.000 0.449 92 F N -0.243 119.828 119.950 0.202 0.000 2.660 92 F HA 0.232 4.759 4.527 0.000 0.000 0.302 92 F C 1.708 177.660 175.800 0.252 0.000 1.103 92 F CA -0.632 57.492 58.000 0.206 0.000 1.340 92 F CB -0.597 38.502 39.000 0.166 0.000 1.048 92 F HN -0.114 nan 8.300 nan 0.000 0.551 93 G N 1.428 110.484 108.800 0.427 0.000 2.305 93 G HA2 -0.095 3.865 3.960 0.000 0.000 0.281 93 G HA3 -0.095 3.865 3.960 0.000 0.000 0.281 93 G C -0.231 174.668 174.900 -0.002 0.000 1.085 93 G CA -0.146 45.059 45.100 0.176 0.000 1.211 93 G HN 0.287 nan 8.290 nan 0.000 0.421 94 N N 0.757 119.409 118.700 -0.079 0.000 2.455 94 N HA 0.440 5.180 4.740 0.000 0.000 0.280 94 N C 1.231 176.684 175.510 -0.096 0.000 1.055 94 N CA 0.063 53.086 53.050 -0.046 0.000 0.961 94 N CB 1.015 39.500 38.487 -0.004 0.000 1.121 94 N HN 0.334 nan 8.380 nan 0.000 0.476 95 T N -0.976 113.541 114.554 -0.061 0.000 3.058 95 T HA 0.197 4.547 4.350 0.000 0.000 0.278 95 T C 0.970 175.642 174.700 -0.047 0.000 0.974 95 T CA -0.250 61.812 62.100 -0.064 0.000 0.893 95 T CB 0.024 68.858 68.868 -0.057 0.000 1.138 95 T HN 0.333 nan 8.240 nan 0.000 0.529 96 K N 1.745 122.122 120.400 -0.037 0.000 2.001 96 K HA -0.049 4.271 4.320 0.000 0.000 0.208 96 K C 2.143 178.724 176.600 -0.032 0.000 1.048 96 K CA 1.492 57.761 56.287 -0.029 0.000 0.932 96 K CB -0.203 32.284 32.500 -0.020 0.000 0.715 96 K HN 0.226 nan 8.250 nan 0.000 0.437 97 K N 0.666 121.044 120.400 -0.038 0.000 2.015 97 K HA -0.178 4.142 4.320 0.000 0.000 0.216 97 K C 0.996 177.575 176.600 -0.035 0.000 1.052 97 K CA 2.071 58.335 56.287 -0.039 0.000 0.937 97 K CB -0.384 32.087 32.500 -0.048 0.000 0.719 97 K HN 0.330 nan 8.250 nan 0.000 0.446 98 G N -2.695 106.081 108.800 -0.041 0.000 2.604 98 G HA2 0.108 4.068 3.960 0.000 0.000 0.242 98 G HA3 0.108 4.068 3.960 0.000 0.000 0.242 98 G C -0.574 174.302 174.900 -0.040 0.000 1.208 98 G CA -0.079 45.000 45.100 -0.035 0.000 0.912 98 G HN 0.103 nan 8.290 nan 0.000 0.502 99 N N -0.283 118.397 118.700 -0.033 0.000 2.388 99 N HA 0.050 4.790 4.740 0.000 0.000 0.176 99 N C 0.689 176.179 175.510 -0.033 0.000 1.062 99 N CA 0.300 53.331 53.050 -0.030 0.000 0.895 99 N CB 0.520 38.995 38.487 -0.019 0.000 1.018 99 N HN 0.403 nan 8.380 nan 0.000 0.456 100 K N 3.321 123.700 120.400 -0.034 0.000 2.183 100 K HA 0.163 4.483 4.320 0.000 0.000 0.272 100 K C -2.392 174.151 176.600 -0.094 0.000 1.113 100 K CA -1.393 54.874 56.287 -0.033 0.000 0.949 100 K CB 0.510 33.003 32.500 -0.012 0.000 1.365 100 K HN -0.050 nan 8.250 nan 0.000 0.420 101 P HA 0.054 nan 4.420 nan 0.000 0.276 101 P C -1.201 175.703 177.300 -0.659 0.000 1.235 101 P CA -0.227 62.679 63.100 -0.324 0.000 0.772 101 P CB 0.850 32.380 31.700 -0.283 0.000 0.871 102 D N 2.280 122.375 120.400 -0.508 0.000 2.163 102 D HA 0.199 4.839 4.640 0.000 0.000 0.248 102 D C -0.984 175.053 176.300 -0.438 0.000 1.035 102 D CA -0.601 53.151 54.000 -0.414 0.000 0.872 102 D CB 1.045 41.825 40.800 -0.033 0.000 1.183 102 D HN 0.153 nan 8.370 nan 0.000 0.445 103 F N 1.284 121.343 119.950 0.182 0.000 2.434 103 F HA 0.227 4.754 4.527 -0.000 0.000 0.316 103 F C 0.993 176.816 175.800 0.038 0.000 1.222 103 F CA -0.674 57.428 58.000 0.170 0.000 1.207 103 F CB 0.382 39.531 39.000 0.247 0.000 1.466 103 F HN 0.415 nan 8.300 nan 0.000 0.545 104 H N 0.043 119.181 119.070 0.112 0.000 2.415 104 H HA 0.125 4.681 4.556 0.000 0.000 0.297 104 H C 1.806 177.101 175.328 -0.054 0.000 1.048 104 H CA 1.413 57.477 56.048 0.027 0.000 1.365 104 H CB 0.238 30.000 29.762 0.000 0.000 1.421 104 H HN 0.378 nan 8.280 nan 0.000 0.533 105 L N 0.015 121.239 121.223 0.003 0.000 2.599 105 L HA 0.206 4.546 4.340 0.000 0.000 0.230 105 L C 0.901 177.366 176.870 -0.675 0.000 1.141 105 L CA -0.137 54.481 54.840 -0.369 0.000 0.877 105 L CB 0.079 41.921 42.059 -0.361 0.000 1.009 105 L HN 0.116 nan 8.230 nan 0.000 0.447 106 A N 0.852 123.511 122.820 -0.268 0.000 2.404 106 A HA 0.160 4.480 4.320 0.000 0.000 0.273 106 A C 0.402 177.872 177.584 -0.191 0.000 1.144 106 A CA -0.310 51.617 52.037 -0.184 0.000 0.806 106 A CB -0.032 19.072 19.000 0.172 0.000 1.080 106 A HN 0.204 nan 8.150 nan 0.000 0.509 107 K N 3.117 123.391 120.400 -0.210 0.000 2.405 107 K HA -0.066 4.254 4.320 0.000 0.000 0.273 107 K C 0.590 177.163 176.600 -0.045 0.000 1.116 107 K CA 0.118 56.328 56.287 -0.128 0.000 1.155 107 K CB 0.314 32.739 32.500 -0.125 0.000 0.858 107 K HN 0.769 nan 8.250 nan 0.000 0.477 108 E N 5.954 126.119 120.200 -0.058 0.000 2.829 108 E HA -0.125 4.225 4.350 0.000 0.000 0.264 108 E C -1.756 174.858 176.600 0.022 0.000 0.922 108 E CA -0.887 55.489 56.400 -0.041 0.000 0.960 108 E CB 0.671 30.347 29.700 -0.040 0.000 0.918 108 E HN 0.480 nan 8.360 nan 0.000 0.497 109 P HA -0.240 nan 4.420 nan 0.000 0.219 109 P C 0.609 177.984 177.300 0.125 0.000 1.161 109 P CA 2.411 65.603 63.100 0.153 0.000 0.909 109 P CB 0.013 31.765 31.700 0.087 0.000 0.793 110 N N -0.803 117.928 118.700 0.052 0.000 2.043 110 N HA -0.188 4.552 4.740 0.000 0.000 0.193 110 N C 1.667 177.183 175.510 0.010 0.000 1.037 110 N CA 1.466 54.527 53.050 0.017 0.000 0.851 110 N CB -0.458 38.037 38.487 0.013 0.000 1.027 110 N HN 0.354 nan 8.380 nan 0.000 0.422 111 E N 0.587 120.809 120.200 0.037 0.000 2.216 111 E HA 0.005 4.355 4.350 0.000 0.000 0.192 111 E C 1.997 178.669 176.600 0.121 0.000 0.988 111 E CA 0.711 57.152 56.400 0.069 0.000 0.834 111 E CB -0.049 29.686 29.700 0.058 0.000 0.772 111 E HN 0.372 nan 8.360 nan 0.000 0.479 112 A N 1.727 124.619 122.820 0.119 0.000 1.859 112 A HA -0.218 4.102 4.320 0.000 0.000 0.217 112 A C 2.212 179.884 177.584 0.147 0.000 1.198 112 A CA 1.507 53.681 52.037 0.228 0.000 0.629 112 A CB -0.811 18.408 19.000 0.366 0.000 0.830 112 A HN 0.278 nan 8.150 nan 0.000 0.446 113 L N 0.065 121.104 121.223 -0.307 0.000 1.990 113 L HA -0.207 4.133 4.340 0.000 0.000 0.213 113 L C 2.274 179.053 176.870 -0.152 0.000 1.072 113 L CA 2.161 56.567 54.840 -0.723 0.000 0.755 113 L CB -0.683 40.889 42.059 -0.812 0.000 0.889 113 L HN 0.464 nan 8.230 nan 0.000 0.432 114 I N -1.332 119.216 120.570 -0.036 0.000 2.113 114 I HA -0.390 3.780 4.170 0.000 0.000 0.242 114 I C 2.347 178.542 176.117 0.129 0.000 1.064 114 I CA 2.119 63.442 61.300 0.038 0.000 1.320 114 I CB -0.497 37.533 38.000 0.051 0.000 1.028 114 I HN 0.279 nan 8.210 nan 0.000 0.406 115 F N 0.234 120.244 119.950 0.099 0.000 2.069 115 F HA -0.346 4.181 4.527 -0.000 0.000 0.298 115 F C 2.573 178.545 175.800 0.286 0.000 1.113 115 F CA 2.024 60.151 58.000 0.211 0.000 1.214 115 F CB -0.619 38.522 39.000 0.235 0.000 0.978 115 F HN 0.049 nan 8.300 nan 0.000 0.474 116 Y N 1.067 121.574 120.300 0.346 0.000 2.081 116 Y HA -0.392 4.158 4.550 -0.000 0.000 0.280 116 Y C 2.407 178.415 175.900 0.180 0.000 1.163 116 Y CA 2.032 60.305 58.100 0.289 0.000 1.135 116 Y CB -0.562 38.082 38.460 0.307 0.000 0.970 116 Y HN 0.035 nan 8.280 nan 0.000 0.498 117 N N 0.553 119.237 118.700 -0.026 0.000 2.223 117 N HA -0.181 4.559 4.740 0.000 0.000 0.185 117 N C 1.711 177.183 175.510 -0.063 0.000 1.016 117 N CA 1.359 54.332 53.050 -0.128 0.000 0.863 117 N CB -0.339 38.109 38.487 -0.066 0.000 0.983 117 N HN 0.441 nan 8.380 nan 0.000 0.429 118 K N 0.575 120.966 120.400 -0.015 0.000 2.103 118 K HA 0.065 4.385 4.320 0.000 0.000 0.204 118 K C 2.013 178.745 176.600 0.221 0.000 1.052 118 K CA 0.409 56.691 56.287 -0.009 0.000 0.945 118 K CB 0.019 32.404 32.500 -0.192 0.000 0.722 118 K HN 0.063 nan 8.250 nan 0.000 0.443 119 I N 1.256 121.944 120.570 0.197 0.000 2.142 119 I HA -0.313 3.857 4.170 0.000 0.000 0.240 119 I C 2.106 178.362 176.117 0.233 0.000 1.078 119 I CA 0.861 62.275 61.300 0.190 0.000 1.343 119 I CB -0.135 38.003 38.000 0.231 0.000 1.046 119 I HN 0.150 nan 8.210 nan 0.000 0.405 120 I N 0.409 121.029 120.570 0.083 0.000 2.264 120 I HA -0.303 3.867 4.170 0.000 0.000 0.248 120 I C 2.148 178.326 176.117 0.101 0.000 1.111 120 I CA 1.705 63.027 61.300 0.037 0.000 1.382 120 I CB -1.243 36.577 38.000 -0.299 0.000 1.060 120 I HN 0.307 nan 8.210 nan 0.000 0.418 121 D N 0.197 120.634 120.400 0.062 0.000 2.117 121 D HA -0.190 4.450 4.640 0.000 0.000 0.198 121 D C 2.080 178.448 176.300 0.112 0.000 0.982 121 D CA 0.974 55.011 54.000 0.061 0.000 0.828 121 D CB 0.117 40.925 40.800 0.013 0.000 0.967 121 D HN 0.270 nan 8.370 nan 0.000 0.464 122 E N 0.152 120.452 120.200 0.166 0.000 2.051 122 E HA -0.152 4.198 4.350 0.000 0.000 0.192 122 E C 1.906 178.570 176.600 0.106 0.000 0.991 122 E CA 0.706 57.200 56.400 0.157 0.000 0.799 122 E CB -0.468 29.382 29.700 0.250 0.000 0.748 122 E HN 0.107 nan 8.360 nan 0.000 0.449 123 F N 1.283 121.266 119.950 0.055 0.000 2.043 123 F HA -0.275 4.252 4.527 0.000 0.000 0.297 123 F C 2.196 178.048 175.800 0.086 0.000 1.118 123 F CA 2.062 60.097 58.000 0.059 0.000 1.202 123 F CB -0.383 38.642 39.000 0.042 0.000 0.965 123 F HN 0.035 nan 8.300 nan 0.000 0.482 124 K N -0.144 120.421 120.400 0.274 0.000 2.009 124 K HA -0.243 4.077 4.320 0.000 0.000 0.210 124 K C 2.149 178.817 176.600 0.113 0.000 1.049 124 K CA 1.756 58.130 56.287 0.144 0.000 0.929 124 K CB -0.392 32.150 32.500 0.070 0.000 0.714 124 K HN 0.164 nan 8.250 nan 0.000 0.440 125 K N 1.365 121.825 120.400 0.100 0.000 2.280 125 K HA -0.214 4.106 4.320 0.000 0.000 0.202 125 K C 2.003 178.656 176.600 0.088 0.000 1.047 125 K CA 1.420 57.753 56.287 0.075 0.000 0.942 125 K CB 0.125 32.663 32.500 0.063 0.000 0.739 125 K HN 0.153 nan 8.250 nan 0.000 0.457 126 Q N -1.180 118.688 119.800 0.112 0.000 2.376 126 Q HA -0.079 4.261 4.340 0.000 0.000 0.206 126 Q C 1.077 177.182 176.000 0.176 0.000 0.921 126 Q CA 0.367 56.227 55.803 0.095 0.000 0.911 126 Q CB 0.185 28.935 28.738 0.021 0.000 1.032 126 Q HN 0.315 nan 8.270 nan 0.000 0.510 127 Y N -0.195 120.144 120.300 0.065 0.000 3.031 127 Y HA 0.345 4.895 4.550 0.000 0.000 0.193 127 Y C -0.639 175.288 175.900 0.045 0.000 0.940 127 Y CA 0.496 58.635 58.100 0.065 0.000 1.653 127 Y CB 0.696 39.224 38.460 0.112 0.000 1.333 127 Y HN 0.090 nan 8.280 nan 0.000 0.451 128 N N 0.688 119.343 118.700 -0.075 0.000 5.094 128 N HA 0.031 4.771 4.740 0.000 0.000 0.159 128 N C -1.234 174.111 175.510 -0.274 0.000 1.016 128 N CA 0.417 53.308 53.050 -0.265 0.000 1.158 128 N CB 0.128 38.321 38.487 -0.491 0.000 1.540 128 N HN 0.407 nan 8.380 nan 0.000 0.969 129 D N 1.005 121.327 120.400 -0.130 0.000 2.363 129 D HA -0.040 4.600 4.640 0.000 0.000 0.226 129 D C 0.418 176.653 176.300 -0.108 0.000 1.020 129 D CA 0.393 54.342 54.000 -0.085 0.000 0.892 129 D CB 0.174 40.949 40.800 -0.041 0.000 0.900 129 D HN 0.581 nan 8.370 nan 0.000 0.531 130 D N 0.108 120.417 120.400 -0.152 0.000 2.347 130 D HA -0.037 4.603 4.640 0.000 0.000 0.215 130 D C 1.103 177.319 176.300 -0.140 0.000 0.976 130 D CA 0.480 54.404 54.000 -0.127 0.000 0.884 130 D CB 0.408 41.136 40.800 -0.121 0.000 0.915 130 D HN 0.084 nan 8.370 nan 0.000 0.526 131 K N -0.049 120.222 120.400 -0.216 0.000 2.380 131 K HA 0.145 4.465 4.320 0.000 0.000 0.198 131 K C 0.397 176.962 176.600 -0.058 0.000 1.070 131 K CA -0.239 55.948 56.287 -0.165 0.000 1.040 131 K CB 1.618 33.902 32.500 -0.360 0.000 0.903 131 K HN 0.066 nan 8.250 nan 0.000 0.549 132 I N 3.317 123.843 120.570 -0.075 0.000 2.301 132 I HA 0.131 4.301 4.170 0.000 0.000 0.292 132 I C 0.139 176.211 176.117 -0.076 0.000 1.046 132 I CA -0.493 60.764 61.300 -0.071 0.000 1.282 132 I CB 0.583 38.548 38.000 -0.058 0.000 1.409 132 I HN -0.247 nan 8.210 nan 0.000 0.484 133 K N 7.363 127.716 120.400 -0.078 0.000 2.123 133 K HA 0.656 4.976 4.320 0.000 0.000 0.259 133 K C -0.168 176.400 176.600 -0.054 0.000 0.960 133 K CA -0.621 55.633 56.287 -0.055 0.000 0.872 133 K CB 2.527 35.002 32.500 -0.040 0.000 1.079 133 K HN 0.561 nan 8.250 nan 0.000 0.440 134 I N -2.282 118.284 120.570 -0.008 0.000 2.750 134 I HA 0.594 4.764 4.170 0.000 0.000 0.308 134 I C 0.592 176.756 176.117 0.079 0.000 1.016 134 I CA -1.015 60.320 61.300 0.059 0.000 1.098 134 I CB 1.713 39.771 38.000 0.097 0.000 1.279 134 I HN 0.534 nan 8.210 nan 0.000 0.454 135 G N 2.656 111.537 108.800 0.135 0.000 2.873 135 G HA2 0.349 4.309 3.960 0.000 0.000 0.170 135 G HA3 0.349 4.309 3.960 0.000 0.000 0.170 135 G C -0.394 174.584 174.900 0.131 0.000 1.608 135 G CA -0.437 44.714 45.100 0.085 0.000 1.084 135 G HN 0.620 nan 8.290 nan 0.000 0.563 136 K N -0.321 120.141 120.400 0.104 0.000 2.687 136 K HA 0.200 4.520 4.320 0.000 0.000 0.249 136 K C -0.061 176.615 176.600 0.127 0.000 0.994 136 K CA -0.608 55.763 56.287 0.140 0.000 0.913 136 K CB 2.050 34.607 32.500 0.094 0.000 1.202 136 K HN 0.337 nan 8.250 nan 0.000 0.460 137 F N 2.271 122.254 119.950 0.055 0.000 2.008 137 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 137 F C 1.885 177.682 175.800 -0.004 0.000 1.156 137 F CA 2.737 60.723 58.000 -0.022 0.000 1.191 137 F CB -0.120 38.907 39.000 0.044 0.000 0.955 137 F HN 0.722 nan 8.300 nan 0.000 0.497 138 G N 0.194 109.123 108.800 0.216 0.000 2.776 138 G HA2 -0.058 3.902 3.960 0.000 0.000 0.209 138 G HA3 -0.058 3.902 3.960 0.000 0.000 0.209 138 G C 0.194 175.107 174.900 0.022 0.000 1.145 138 G CA -0.044 45.108 45.100 0.086 0.000 0.791 138 G HN 0.333 nan 8.290 nan 0.000 0.530 139 N N -0.752 117.959 118.700 0.018 0.000 2.319 139 N HA 0.236 4.976 4.740 0.000 0.000 0.305 139 N C -1.394 174.144 175.510 0.047 0.000 1.103 139 N CA -0.697 52.390 53.050 0.062 0.000 0.815 139 N CB 1.876 40.413 38.487 0.084 0.000 1.288 139 N HN 0.101 nan 8.380 nan 0.000 0.493 140 Y N 1.839 122.141 120.300 0.005 0.000 2.620 140 Y HA 0.113 4.663 4.550 -0.000 0.000 0.330 140 Y C -0.354 175.548 175.900 0.004 0.000 1.186 140 Y CA 0.610 58.710 58.100 0.000 0.000 1.467 140 Y CB 0.411 38.873 38.460 0.004 0.000 1.262 140 Y HN 0.402 nan 8.280 nan 0.000 0.550 141 M N 4.878 123.938 119.600 -0.899 0.000 2.572 141 M HA 0.258 4.738 4.480 0.000 0.000 0.299 141 M C -1.396 174.527 176.300 -0.627 0.000 1.205 141 M CA -0.854 54.140 55.300 -0.511 0.000 0.876 141 M CB 2.262 34.702 32.600 -0.266 0.000 1.728 141 M HN 0.681 nan 8.290 nan 0.000 0.458 142 N N 1.963 120.546 118.700 -0.195 0.000 2.479 142 N HA 0.598 5.338 4.740 0.000 0.000 0.261 142 N C -1.877 173.609 175.510 -0.040 0.000 0.979 142 N CA -0.346 52.664 53.050 -0.066 0.000 0.930 142 N CB 0.936 39.464 38.487 0.069 0.000 1.172 142 N HN 0.516 nan 8.380 nan 0.000 0.499 143 I N 1.548 122.099 120.570 -0.032 0.000 2.382 143 I HA 0.295 4.465 4.170 0.000 0.000 0.285 143 I C -0.745 175.384 176.117 0.020 0.000 1.007 143 I CA -0.886 60.414 61.300 -0.001 0.000 1.142 143 I CB 1.499 39.509 38.000 0.017 0.000 1.289 143 I HN 0.322 nan 8.210 nan 0.000 0.453 144 D N 6.209 126.618 120.400 0.015 0.000 2.422 144 D HA 0.242 4.882 4.640 0.000 0.000 0.227 144 D C -0.225 176.085 176.300 0.017 0.000 1.190 144 D CA 0.124 54.135 54.000 0.018 0.000 0.905 144 D CB 1.192 42.001 40.800 0.014 0.000 1.034 144 D HN 0.113 nan 8.370 nan 0.000 0.507 145 V N 2.584 122.516 119.914 0.030 0.000 2.432 145 V HA 0.244 4.364 4.120 0.000 0.000 0.275 145 V C 0.723 176.830 176.094 0.023 0.000 1.043 145 V CA -0.564 61.755 62.300 0.030 0.000 0.925 145 V CB 1.571 33.432 31.823 0.063 0.000 0.985 145 V HN 0.406 nan 8.190 nan 0.000 0.466 146 T N 5.042 119.603 114.554 0.013 0.000 2.794 146 T HA 0.207 4.557 4.350 0.000 0.000 0.304 146 T C 0.256 174.964 174.700 0.013 0.000 0.973 146 T CA -0.309 61.797 62.100 0.010 0.000 0.972 146 T CB -0.494 68.375 68.868 0.002 0.000 0.952 146 T HN 0.570 nan 8.240 nan 0.000 0.509 147 N N 3.531 122.241 118.700 0.016 0.000 2.411 147 N HA 0.061 4.801 4.740 0.000 0.000 0.259 147 N C -0.588 174.925 175.510 0.005 0.000 1.103 147 N CA -0.264 52.795 53.050 0.015 0.000 0.954 147 N CB 1.123 39.623 38.487 0.022 0.000 1.085 147 N HN 0.543 nan 8.380 nan 0.000 0.485 148 D N 2.004 122.402 120.400 -0.003 0.000 2.468 148 D HA 0.380 5.020 4.640 0.000 0.000 0.218 148 D C 0.959 177.237 176.300 -0.036 0.000 1.155 148 D CA 0.092 54.084 54.000 -0.012 0.000 0.924 148 D CB -0.063 40.738 40.800 0.002 0.000 1.029 148 D HN 0.781 nan 8.370 nan 0.000 0.515 149 G N 4.189 112.975 108.800 -0.024 0.000 3.145 149 G HA2 -0.137 3.823 3.960 0.000 0.000 0.195 149 G HA3 -0.137 3.823 3.960 0.000 0.000 0.195 149 G C -1.812 173.085 174.900 -0.004 0.000 2.278 149 G CA -0.180 44.904 45.100 -0.026 0.000 1.441 149 G HN 0.579 nan 8.290 nan 0.000 0.452 150 P HA 0.746 nan 4.420 nan 0.000 0.282 150 P C -1.076 176.238 177.300 0.023 0.000 1.287 150 P CA -0.521 62.584 63.100 0.008 0.000 0.792 150 P CB 1.752 33.462 31.700 0.016 0.000 1.163 151 V N 0.011 119.938 119.914 0.021 0.000 2.447 151 V HA 0.329 4.449 4.120 0.000 0.000 0.292 151 V C -0.431 175.689 176.094 0.043 0.000 1.021 151 V CA -0.320 62.016 62.300 0.060 0.000 0.850 151 V CB 1.594 33.459 31.823 0.070 0.000 1.005 151 V HN 0.645 nan 8.190 nan 0.000 0.426 152 T N 6.381 120.965 114.554 0.049 0.000 2.786 152 T HA 0.625 4.975 4.350 0.000 0.000 0.283 152 T C -0.424 174.302 174.700 0.042 0.000 0.992 152 T CA -0.309 61.822 62.100 0.052 0.000 0.954 152 T CB 1.051 69.948 68.868 0.049 0.000 0.934 152 T HN 0.275 nan 8.240 nan 0.000 0.440 153 I N 3.172 123.772 120.570 0.049 0.000 2.562 153 I HA 0.461 4.631 4.170 0.000 0.000 0.301 153 I C -0.726 175.465 176.117 0.124 0.000 1.003 153 I CA -1.112 60.213 61.300 0.043 0.000 1.127 153 I CB 1.819 39.813 38.000 -0.010 0.000 1.304 153 I HN 0.689 nan 8.210 nan 0.000 0.446 154 Y N 5.885 126.175 120.300 -0.017 0.000 2.361 154 Y HA 0.636 5.186 4.550 -0.000 0.000 0.337 154 Y C -1.174 174.729 175.900 0.004 0.000 0.965 154 Y CA -0.659 57.437 58.100 -0.005 0.000 1.091 154 Y CB 1.535 39.984 38.460 -0.019 0.000 1.182 154 Y HN 0.403 nan 8.280 nan 0.000 0.450 155 I N 6.034 126.264 120.570 -0.567 0.000 2.436 155 I HA 0.259 4.429 4.170 0.000 0.000 0.289 155 I C -1.188 174.543 176.117 -0.643 0.000 1.010 155 I CA -0.721 60.336 61.300 -0.404 0.000 1.098 155 I CB 1.643 39.556 38.000 -0.144 0.000 1.266 155 I HN 0.582 nan 8.210 nan 0.000 0.434 156 D N 4.107 124.286 120.400 -0.368 0.000 2.303 156 D HA 0.181 4.821 4.640 0.000 0.000 0.236 156 D C 1.041 177.351 176.300 0.017 0.000 1.068 156 D CA -0.282 53.625 54.000 -0.154 0.000 0.830 156 D CB 1.963 42.789 40.800 0.044 0.000 1.109 156 D HN 0.672 nan 8.370 nan 0.000 0.496 157 T N 1.164 115.758 114.554 0.066 0.000 2.951 157 T HA -0.129 4.221 4.350 0.000 0.000 0.268 157 T C 1.345 176.137 174.700 0.154 0.000 1.073 157 T CA 0.875 63.040 62.100 0.108 0.000 1.134 157 T CB -0.234 68.730 68.868 0.161 0.000 0.884 157 T HN 0.375 nan 8.240 nan 0.000 0.479 158 H N 1.584 120.641 119.070 -0.022 0.000 2.561 158 H HA 0.144 4.700 4.556 0.000 0.000 0.278 158 H C 1.174 176.486 175.328 -0.026 0.000 1.014 158 H CA 0.501 56.522 56.048 -0.045 0.000 1.211 158 H CB -0.330 29.404 29.762 -0.048 0.000 1.365 158 H HN 0.450 nan 8.280 nan 0.000 0.594 159 D N -0.512 119.954 120.400 0.110 0.000 2.350 159 D HA 0.082 4.722 4.640 0.000 0.000 0.213 159 D C 0.177 176.475 176.300 -0.004 0.000 1.031 159 D CA 0.195 54.230 54.000 0.058 0.000 0.861 159 D CB 0.513 41.359 40.800 0.077 0.000 0.926 159 D HN 0.214 nan 8.370 nan 0.000 0.520 160 I N 0.723 121.259 120.570 -0.056 0.000 2.525 160 I HA 0.219 4.389 4.170 0.000 0.000 0.301 160 I C 0.833 176.856 176.117 -0.157 0.000 0.992 160 I CA -0.509 60.699 61.300 -0.154 0.000 1.162 160 I CB 1.058 38.835 38.000 -0.372 0.000 1.332 160 I HN -0.089 nan 8.210 nan 0.000 0.458 161 N N 5.811 124.424 118.700 -0.145 0.000 2.405 161 N HA 0.631 5.371 4.740 0.000 0.000 0.260 161 N C 0.161 175.575 175.510 -0.160 0.000 1.152 161 N CA 0.305 53.280 53.050 -0.125 0.000 0.948 161 N CB -0.213 38.224 38.487 -0.084 0.000 1.111 161 N HN 1.419 nan 8.380 nan 0.000 0.485 162 L N 0.000 121.137 121.223 -0.144 0.000 2.949 162 L HA 0.000 4.340 4.340 0.000 0.000 0.249 162 L CA 0.000 54.766 54.840 -0.124 0.000 0.813 162 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 162 L HN 0.000 nan 8.230 nan 0.000 0.502