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 3lmt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.352 55.300 0.086 0.000 0.988 1 M CB 0.000 32.685 32.600 0.142 0.000 1.302 2 R N 1.014 121.541 120.500 0.045 0.000 2.670 2 R HA 0.966 5.306 4.340 -0.000 0.000 0.289 2 R C -1.348 174.904 176.300 -0.080 0.000 0.965 2 R CA -1.004 54.991 56.100 -0.174 0.000 0.899 2 R CB 2.580 32.676 30.300 -0.340 0.000 1.173 2 R HN 1.130 nan 8.270 nan 0.000 0.456 3 V N 3.013 122.825 119.914 -0.169 0.000 2.888 3 V HA 0.467 4.586 4.120 -0.000 0.000 0.309 3 V C -1.344 174.760 176.094 0.017 0.000 1.114 3 V CA -0.673 61.622 62.300 -0.009 0.000 0.940 3 V CB 2.438 34.283 31.823 0.037 0.000 1.021 3 V HN 0.471 nan 8.190 nan 0.000 0.426 4 V N 7.742 127.762 119.914 0.177 0.000 2.357 4 V HA 0.532 4.652 4.120 -0.000 0.000 0.284 4 V C -0.119 176.119 176.094 0.241 0.000 1.018 4 V CA -0.353 62.089 62.300 0.237 0.000 0.841 4 V CB 1.476 33.448 31.823 0.249 0.000 0.991 4 V HN 0.692 nan 8.190 nan 0.000 0.437 5 I N 5.084 125.744 120.570 0.150 0.000 2.336 5 I HA 0.437 4.607 4.170 -0.000 0.000 0.292 5 I C -0.153 176.020 176.117 0.094 0.000 0.991 5 I CA -0.416 60.944 61.300 0.100 0.000 1.227 5 I CB 1.377 39.408 38.000 0.052 0.000 1.366 5 I HN 0.446 nan 8.210 nan 0.000 0.466 6 Q N 5.906 125.759 119.800 0.089 0.000 2.316 6 Q HA 0.430 4.769 4.340 -0.000 0.000 0.264 6 Q C -0.597 175.403 176.000 -0.001 0.000 0.987 6 Q CA -0.792 55.051 55.803 0.067 0.000 0.852 6 Q CB 2.898 31.716 28.738 0.134 0.000 1.287 6 Q HN 0.535 nan 8.270 nan 0.000 0.448 7 R N 1.407 121.872 120.500 -0.058 0.000 2.340 7 R HA 0.411 4.750 4.340 -0.000 0.000 0.300 7 R C -0.301 175.979 176.300 -0.034 0.000 1.069 7 R CA -0.175 55.848 56.100 -0.128 0.000 0.984 7 R CB 0.528 30.641 30.300 -0.312 0.000 1.003 7 R HN 0.484 nan 8.270 nan 0.000 0.459 8 V N 1.084 121.015 119.914 0.029 0.000 3.007 8 V HA 0.411 4.530 4.120 -0.000 0.000 0.311 8 V C 0.072 176.179 176.094 0.022 0.000 1.120 8 V CA -0.878 61.437 62.300 0.024 0.000 0.980 8 V CB 2.419 34.248 31.823 0.010 0.000 1.033 8 V HN 0.798 nan 8.190 nan 0.000 0.429 9 K N 1.910 122.308 120.400 -0.003 0.000 2.400 9 K HA 0.495 4.815 4.320 -0.000 0.000 0.194 9 K C 0.638 177.202 176.600 -0.059 0.000 1.033 9 K CA 0.926 57.191 56.287 -0.036 0.000 1.021 9 K CB 0.753 33.244 32.500 -0.016 0.000 0.808 9 K HN 1.236 nan 8.250 nan 0.000 0.505 10 G N 0.108 108.884 108.800 -0.040 0.000 2.355 10 G HA2 0.491 4.451 3.960 -0.000 0.000 0.296 10 G HA3 0.491 4.451 3.960 -0.000 0.000 0.296 10 G C -1.998 172.886 174.900 -0.027 0.000 1.507 10 G CA -0.390 44.685 45.100 -0.041 0.000 0.823 10 G HN 0.111 nan 8.290 nan 0.000 0.569 11 A N -0.034 122.768 122.820 -0.030 0.000 2.517 11 A HA 0.789 5.108 4.320 -0.000 0.000 0.297 11 A C -1.153 176.416 177.584 -0.025 0.000 1.050 11 A CA -0.497 51.524 52.037 -0.026 0.000 0.694 11 A CB 1.129 20.104 19.000 -0.042 0.000 1.277 11 A HN 1.059 nan 8.150 nan 0.000 0.400 12 I N 2.755 123.316 120.570 -0.016 0.000 2.439 12 I HA 0.371 4.541 4.170 -0.000 0.000 0.283 12 I C -0.736 175.374 176.117 -0.010 0.000 1.023 12 I CA -0.420 60.873 61.300 -0.012 0.000 1.100 12 I CB 1.682 39.679 38.000 -0.005 0.000 1.238 12 I HN 0.639 nan 8.210 nan 0.000 0.445 13 L N 5.892 127.107 121.223 -0.014 0.000 2.295 13 L HA 0.584 4.924 4.340 -0.000 0.000 0.285 13 L C -0.384 176.484 176.870 -0.004 0.000 1.035 13 L CA 0.260 55.091 54.840 -0.016 0.000 0.806 13 L CB 1.345 43.389 42.059 -0.024 0.000 1.214 13 L HN 0.568 nan 8.230 nan 0.000 0.426 14 S N 3.138 118.837 115.700 -0.002 0.000 2.570 14 S HA 0.794 5.264 4.470 -0.000 0.000 0.286 14 S C -0.925 173.695 174.600 0.033 0.000 1.099 14 S CA -0.575 57.637 58.200 0.021 0.000 0.913 14 S CB 2.162 65.383 63.200 0.036 0.000 1.085 14 S HN 0.560 nan 8.310 nan 0.000 0.480 15 V N -0.020 119.931 119.914 0.063 0.000 3.158 15 V HA 0.718 4.838 4.120 -0.000 0.000 0.311 15 V C -0.673 175.496 176.094 0.126 0.000 1.181 15 V CA -1.346 61.017 62.300 0.105 0.000 1.054 15 V CB 1.358 33.227 31.823 0.076 0.000 1.085 15 V HN 0.723 nan 8.190 nan 0.000 0.446 16 R N 1.180 121.772 120.500 0.154 0.000 2.582 16 R HA 0.628 4.968 4.340 -0.000 0.000 0.271 16 R C 0.452 176.786 176.300 0.058 0.000 1.078 16 R CA 0.720 56.878 56.100 0.098 0.000 1.127 16 R CB 0.707 31.051 30.300 0.072 0.000 1.038 16 R HN 1.571 nan 8.270 nan 0.000 0.500 28 E N 3.125 123.354 120.200 0.047 0.000 2.314 28 E HA 0.615 4.965 4.350 -0.000 0.000 0.272 28 E C -1.253 175.366 176.600 0.031 0.000 0.884 28 E CA -0.934 55.487 56.400 0.034 0.000 0.753 28 E CB 2.976 32.694 29.700 0.030 0.000 1.213 28 E HN 0.423 nan 8.360 nan 0.000 0.432 29 I N 3.451 124.035 120.570 0.022 0.000 2.471 29 I HA 0.116 4.286 4.170 -0.000 0.000 0.286 29 I C 1.038 177.164 176.117 0.015 0.000 1.079 29 I CA 0.003 61.313 61.300 0.016 0.000 1.398 29 I CB 0.580 38.587 38.000 0.011 0.000 1.403 29 I HN 0.668 nan 8.210 nan 0.000 0.530 30 I N 0.579 121.157 120.570 0.013 0.000 4.592 30 I HA 0.375 4.544 4.170 -0.000 0.000 0.329 30 I C 0.288 176.411 176.117 0.009 0.000 1.309 30 I CA 0.116 61.424 61.300 0.015 0.000 1.243 30 I CB 0.738 38.752 38.000 0.023 0.000 1.241 30 I HN 0.371 nan 8.210 nan 0.000 0.434 31 S N 0.692 116.393 115.700 0.002 0.000 2.564 31 S HA 0.616 5.085 4.470 -0.000 0.000 0.274 31 S C -1.231 173.360 174.600 -0.015 0.000 1.124 31 S CA -0.490 57.706 58.200 -0.007 0.000 0.869 31 S CB 2.685 65.881 63.200 -0.008 0.000 1.105 31 S HN 0.437 nan 8.310 nan 0.000 0.472 32 E N 1.680 121.867 120.200 -0.021 0.000 2.354 32 E HA 0.578 4.928 4.350 -0.000 0.000 0.283 32 E C -1.651 174.930 176.600 -0.033 0.000 0.938 32 E CA -0.606 55.779 56.400 -0.025 0.000 0.777 32 E CB 1.142 30.831 29.700 -0.018 0.000 1.222 32 E HN 0.691 nan 8.360 nan 0.000 0.423 33 I N 0.537 121.084 120.570 -0.038 0.000 2.934 33 I HA 0.589 4.759 4.170 -0.000 0.000 0.306 33 I C -0.197 175.889 176.117 -0.051 0.000 1.110 33 I CA -0.919 60.354 61.300 -0.044 0.000 1.019 33 I CB 2.057 40.028 38.000 -0.047 0.000 1.227 33 I HN 0.353 nan 8.210 nan 0.000 0.434 34 K N 2.726 123.086 120.400 -0.066 0.000 3.336 34 K HA 0.316 4.635 4.320 -0.000 0.000 0.260 34 K C -0.239 176.268 176.600 -0.155 0.000 1.053 34 K CA -0.602 55.630 56.287 -0.093 0.000 1.662 34 K CB -0.267 32.179 32.500 -0.089 0.000 2.392 34 K HN 0.615 nan 8.250 nan 0.000 0.748 35 N N 0.163 118.685 118.700 -0.298 0.000 2.454 35 N HA 0.279 5.018 4.740 -0.000 0.000 0.254 35 N C 0.312 175.529 175.510 -0.489 0.000 1.228 35 N CA 0.788 53.515 53.050 -0.538 0.000 0.900 35 N CB 0.760 38.541 38.487 -1.177 0.000 1.089 35 N HN 0.715 nan 8.380 nan 0.000 0.449 36 G N -0.267 108.460 108.800 -0.123 0.000 2.441 36 G HA2 0.220 4.179 3.960 -0.000 0.000 0.222 36 G HA3 0.220 4.179 3.960 -0.000 0.000 0.222 36 G C -1.884 173.210 174.900 0.324 0.000 1.254 36 G CA -0.858 44.371 45.100 0.215 0.000 0.959 36 G HN 0.402 nan 8.290 nan 0.000 0.474 37 L N 0.613 121.965 121.223 0.214 0.000 2.362 37 L HA 0.729 5.068 4.340 -0.000 0.000 0.271 37 L C -0.452 176.409 176.870 -0.014 0.000 1.002 37 L CA -0.863 54.040 54.840 0.104 0.000 0.818 37 L CB 2.302 44.432 42.059 0.119 0.000 1.298 37 L HN 0.626 nan 8.230 nan 0.000 0.420 38 I N 1.654 122.183 120.570 -0.069 0.000 2.359 38 I HA 0.408 4.578 4.170 -0.000 0.000 0.294 38 I C -0.958 175.009 176.117 -0.251 0.000 0.987 38 I CA -0.165 61.008 61.300 -0.212 0.000 1.225 38 I CB 0.950 38.780 38.000 -0.283 0.000 1.366 38 I HN 0.633 nan 8.210 nan 0.000 0.466 39 C N 7.377 126.496 119.300 -0.301 0.000 2.293 39 C HA 0.447 4.907 4.460 -0.000 0.000 0.323 39 C C -0.400 174.460 174.990 -0.218 0.000 1.240 39 C CA -0.744 58.176 59.018 -0.164 0.000 1.497 39 C CB -0.297 27.412 27.740 -0.051 0.000 2.171 39 C HN 0.544 nan 8.230 nan 0.000 0.465 40 F N 3.361 123.337 119.950 0.045 0.000 2.413 40 F HA 0.409 4.936 4.527 -0.000 0.000 0.359 40 F C 0.442 176.289 175.800 0.078 0.000 1.122 40 F CA -0.217 57.810 58.000 0.045 0.000 1.160 40 F CB 0.415 39.418 39.000 0.005 0.000 1.146 40 F HN 0.397 nan 8.300 nan 0.000 0.514 41 L N 3.666 125.048 121.223 0.265 0.000 2.280 41 L HA 0.657 4.997 4.340 -0.000 0.000 0.287 41 L C 0.076 177.124 176.870 0.298 0.000 1.023 41 L CA -0.400 54.605 54.840 0.276 0.000 0.819 41 L CB 1.045 43.314 42.059 0.350 0.000 1.212 41 L HN 0.726 nan 8.230 nan 0.000 0.420 42 G N 5.919 114.887 108.800 0.281 0.000 2.417 42 G HA2 0.582 4.542 3.960 -0.000 0.000 0.320 42 G HA3 0.582 4.542 3.960 -0.000 0.000 0.320 42 G C -0.790 174.506 174.900 0.660 0.000 1.204 42 G CA -0.463 44.889 45.100 0.420 0.000 0.923 42 G HN 0.556 nan 8.290 nan 0.000 0.466 43 I N 2.816 123.738 120.570 0.587 0.000 2.321 43 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 43 I C 0.414 176.546 176.117 0.025 0.000 0.998 43 I CA -0.952 60.587 61.300 0.398 0.000 1.227 43 I CB 1.309 39.542 38.000 0.387 0.000 1.368 43 I HN 0.455 nan 8.210 nan 0.000 0.466 44 H N 7.009 125.939 119.070 -0.233 0.000 2.615 44 H HA 0.127 4.683 4.556 -0.001 0.000 0.363 44 H C 0.740 175.882 175.328 -0.312 0.000 1.148 44 H CA -0.001 55.683 56.048 -0.607 0.000 1.401 44 H CB 1.512 31.114 29.762 -0.267 0.000 1.461 44 H HN 0.715 nan 8.280 nan 0.000 0.588 45 K N 2.404 122.456 120.400 -0.580 0.000 2.209 45 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 45 K C 0.239 176.829 176.600 -0.016 0.000 1.048 45 K CA 1.400 57.518 56.287 -0.282 0.000 0.940 45 K CB 0.249 32.522 32.500 -0.378 0.000 0.729 45 K HN 0.340 nan 8.250 nan 0.000 0.451 46 N N 1.579 120.476 118.700 0.329 0.000 2.320 46 N HA 0.073 4.813 4.740 -0.000 0.000 0.237 46 N C -0.941 174.637 175.510 0.113 0.000 1.129 46 N CA -0.021 53.131 53.050 0.169 0.000 0.854 46 N CB 0.293 38.860 38.487 0.134 0.000 1.083 46 N HN 0.196 nan 8.380 nan 0.000 0.504 47 D N 0.987 121.436 120.400 0.081 0.000 2.389 47 D HA 0.080 4.719 4.640 -0.000 0.000 0.247 47 D C 0.928 177.218 176.300 -0.017 0.000 1.128 47 D CA 0.422 54.453 54.000 0.051 0.000 0.884 47 D CB 1.258 42.065 40.800 0.011 0.000 1.194 47 D HN 0.212 nan 8.370 nan 0.000 0.441 48 T N -1.276 113.372 114.554 0.157 0.000 2.938 48 T HA 0.154 4.504 4.350 -0.000 0.000 0.285 48 T C 1.137 176.130 174.700 0.489 0.000 1.028 48 T CA -0.941 61.312 62.100 0.255 0.000 1.005 48 T CB 1.001 69.978 68.868 0.182 0.000 1.157 48 T HN 0.558 nan 8.240 nan 0.000 0.550 49 W N 0.519 121.988 121.300 0.283 0.000 2.392 49 W HA -0.108 4.552 4.660 -0.000 0.000 0.279 49 W C 1.274 177.872 176.519 0.131 0.000 1.225 49 W CA 1.282 58.757 57.345 0.217 0.000 1.233 49 W CB 0.034 29.566 29.460 0.121 0.000 1.122 49 W HN 0.803 nan 8.180 nan 0.000 0.561 50 E N 0.590 120.858 120.200 0.115 0.000 2.077 50 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 50 E C 1.690 178.265 176.600 -0.042 0.000 0.989 50 E CA 1.782 58.178 56.400 -0.007 0.000 0.800 50 E CB -0.697 29.036 29.700 0.054 0.000 0.746 50 E HN 0.288 nan 8.360 nan 0.000 0.452 51 D N 0.101 120.526 120.400 0.041 0.000 2.097 51 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 51 D C 1.851 178.143 176.300 -0.013 0.000 0.989 51 D CA 1.433 55.467 54.000 0.057 0.000 0.827 51 D CB -0.134 40.749 40.800 0.138 0.000 0.966 51 D HN 0.205 nan 8.370 nan 0.000 0.456 52 A N 1.488 124.238 122.820 -0.118 0.000 1.883 52 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 52 A C 2.451 179.710 177.584 -0.541 0.000 1.186 52 A CA 1.087 52.883 52.037 -0.401 0.000 0.624 52 A CB -0.929 17.556 19.000 -0.857 0.000 0.822 52 A HN 0.170 nan 8.150 nan 0.000 0.444 53 L N -2.371 118.459 121.223 -0.654 0.000 2.083 53 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 53 L C 2.600 179.313 176.870 -0.261 0.000 1.083 53 L CA 1.834 56.364 54.840 -0.516 0.000 0.752 53 L CB -0.676 41.117 42.059 -0.443 0.000 0.899 53 L HN 0.585 nan 8.230 nan 0.000 0.433 54 Y N 0.662 120.815 120.300 -0.246 0.000 2.097 54 Y HA -0.294 4.255 4.550 -0.001 0.000 0.282 54 Y C 2.545 178.355 175.900 -0.150 0.000 1.152 54 Y CA 1.546 59.553 58.100 -0.156 0.000 1.136 54 Y CB 0.012 38.410 38.460 -0.104 0.000 0.975 54 Y HN -0.038 nan 8.280 nan 0.000 0.498 55 I N 0.404 120.954 120.570 -0.033 0.000 2.127 55 I HA -0.351 3.819 4.170 -0.000 0.000 0.241 55 I C 2.479 178.497 176.117 -0.165 0.000 1.075 55 I CA 1.742 63.000 61.300 -0.070 0.000 1.334 55 I CB -1.376 36.616 38.000 -0.013 0.000 1.040 55 I HN 0.341 nan 8.210 nan 0.000 0.405 56 I N 0.218 120.573 120.570 -0.359 0.000 2.163 56 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 56 I C 2.847 178.797 176.117 -0.278 0.000 1.085 56 I CA 1.416 62.369 61.300 -0.578 0.000 1.347 56 I CB -0.480 36.974 38.000 -0.911 0.000 1.044 56 I HN 0.240 nan 8.210 nan 0.000 0.408 57 R N 1.241 121.572 120.500 -0.281 0.000 2.083 57 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 57 R C 2.352 178.528 176.300 -0.206 0.000 1.137 57 R CA 1.487 57.451 56.100 -0.226 0.000 0.951 57 R CB -0.029 30.120 30.300 -0.251 0.000 0.851 57 R HN 0.132 nan 8.270 nan 0.000 0.434 58 K N 0.501 120.727 120.400 -0.290 0.000 2.026 58 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 58 K C 2.215 178.774 176.600 -0.069 0.000 1.048 58 K CA 1.501 57.650 56.287 -0.230 0.000 0.929 58 K CB -0.862 31.446 32.500 -0.319 0.000 0.713 58 K HN 0.320 nan 8.250 nan 0.000 0.439 59 C N 1.005 120.311 119.300 0.009 0.000 2.403 59 C HA -0.084 4.375 4.460 -0.000 0.000 0.277 59 C C 2.718 177.780 174.990 0.120 0.000 1.248 59 C CA 0.615 59.704 59.018 0.118 0.000 1.762 59 C CB -0.918 26.996 27.740 0.290 0.000 2.014 59 C HN 0.369 nan 8.230 nan 0.000 0.486 60 L N 0.396 121.671 121.223 0.087 0.000 2.418 60 L HA 0.036 4.376 4.340 -0.000 0.000 0.218 60 L C 1.692 178.540 176.870 -0.037 0.000 1.125 60 L CA 1.001 55.857 54.840 0.026 0.000 0.835 60 L CB -0.387 41.677 42.059 0.008 0.000 0.953 60 L HN 0.514 nan 8.230 nan 0.000 0.454 61 N N -1.052 117.635 118.700 -0.022 0.000 2.168 61 N HA 0.179 4.919 4.740 -0.000 0.000 0.216 61 N C 0.438 175.960 175.510 0.019 0.000 1.259 61 N CA -0.118 52.918 53.050 -0.023 0.000 0.902 61 N CB 1.268 39.722 38.487 -0.054 0.000 1.079 61 N HN 0.140 nan 8.380 nan 0.000 0.507 62 L N 2.341 123.582 121.223 0.031 0.000 2.540 62 L HA 0.053 4.393 4.340 -0.000 0.000 0.276 62 L C 0.452 177.402 176.870 0.133 0.000 1.212 62 L CA 0.355 55.227 54.840 0.053 0.000 0.893 62 L CB 0.373 42.450 42.059 0.030 0.000 1.138 62 L HN -0.163 nan 8.230 nan 0.000 0.491 63 R N 5.303 125.894 120.500 0.151 0.000 2.608 63 R HA 0.185 4.525 4.340 -0.000 0.000 0.277 63 R C 0.474 176.953 176.300 0.298 0.000 1.341 63 R CA -0.093 56.142 56.100 0.224 0.000 1.199 63 R CB 0.177 30.589 30.300 0.186 0.000 1.156 63 R HN 0.618 nan 8.270 nan 0.000 0.558 64 L N 0.673 122.033 121.223 0.229 0.000 2.607 64 L HA 0.256 4.596 4.340 -0.000 0.000 0.228 64 L C 0.250 176.947 176.870 -0.288 0.000 1.123 64 L CA -0.092 54.755 54.840 0.013 0.000 0.890 64 L CB 0.134 42.002 42.059 -0.317 0.000 1.103 64 L HN 0.422 nan 8.230 nan 0.000 0.468 65 W N 0.884 122.177 121.300 -0.012 0.000 2.606 65 W HA 0.320 4.980 4.660 -0.000 0.000 0.332 65 W C -0.160 176.269 176.519 -0.149 0.000 1.052 65 W CA -0.973 56.324 57.345 -0.081 0.000 1.223 65 W CB 1.304 30.763 29.460 -0.003 0.000 1.383 65 W HN -0.082 nan 8.180 nan 0.000 0.524 66 N N 2.204 120.904 118.700 -0.000 0.000 2.441 66 N HA -0.072 4.668 4.740 -0.000 0.000 0.251 66 N C -0.190 175.336 175.510 0.026 0.000 1.242 66 N CA 0.450 53.465 53.050 -0.058 0.000 0.898 66 N CB 0.333 38.760 38.487 -0.100 0.000 1.100 66 N HN 0.226 nan 8.380 nan 0.000 0.443 67 N N 1.771 120.471 118.700 -0.001 0.000 2.706 67 N HA 0.192 4.931 4.740 -0.000 0.000 0.240 67 N C -0.785 174.720 175.510 -0.009 0.000 1.039 67 N CA -0.192 52.858 53.050 -0.001 0.000 0.888 67 N CB 0.056 38.543 38.487 0.000 0.000 1.128 67 N HN 0.388 nan 8.380 nan 0.000 0.512 68 D N 0.682 121.076 120.400 -0.009 0.000 4.486 68 D HA -0.284 4.356 4.640 -0.000 0.000 0.134 68 D C 0.603 176.892 176.300 -0.017 0.000 0.739 68 D CA 1.608 55.602 54.000 -0.010 0.000 1.119 68 D CB -0.861 39.934 40.800 -0.009 0.000 0.594 68 D HN 0.701 nan 8.370 nan 0.000 0.569 69 N N 1.856 120.546 118.700 -0.015 0.000 2.336 69 N HA -0.031 4.708 4.740 -0.000 0.000 0.189 69 N C 0.112 175.607 175.510 -0.024 0.000 1.113 69 N CA 0.390 53.429 53.050 -0.019 0.000 0.858 69 N CB 0.222 38.703 38.487 -0.010 0.000 0.970 69 N HN 0.317 nan 8.380 nan 0.000 0.471 70 K N 1.689 122.077 120.400 -0.020 0.000 2.339 70 K HA 0.114 4.434 4.320 -0.000 0.000 0.286 70 K C -0.098 176.471 176.600 -0.052 0.000 1.050 70 K CA -0.084 56.196 56.287 -0.013 0.000 0.956 70 K CB 0.764 33.267 32.500 0.004 0.000 0.990 70 K HN 0.246 nan 8.250 nan 0.000 0.475 71 T N -0.365 114.154 114.554 -0.058 0.000 2.922 71 T HA 0.231 4.581 4.350 -0.000 0.000 0.285 71 T C -0.330 174.317 174.700 -0.089 0.000 1.005 71 T CA -0.781 61.176 62.100 -0.238 0.000 1.061 71 T CB 0.207 68.923 68.868 -0.253 0.000 1.007 71 T HN 0.769 nan 8.240 nan 0.000 0.502 72 W N 0.676 121.992 121.300 0.027 0.000 6.199 72 W HA -0.149 4.511 4.660 -0.000 0.000 0.416 72 W C 0.294 176.836 176.519 0.038 0.000 1.636 72 W CA 0.615 57.973 57.345 0.022 0.000 1.040 72 W CB -1.861 27.602 29.460 0.004 0.000 2.854 72 W HN 0.951 nan 8.180 nan 0.000 1.467 73 D N -0.194 120.300 120.400 0.157 0.000 2.753 73 D HA 0.062 4.702 4.640 -0.000 0.000 0.291 73 D C 0.823 177.191 176.300 0.114 0.000 1.075 73 D CA 0.808 54.878 54.000 0.116 0.000 0.946 73 D CB 0.420 41.257 40.800 0.061 0.000 1.376 73 D HN -0.164 nan 8.370 nan 0.000 0.482 74 K N 1.430 121.921 120.400 0.151 0.000 2.164 74 K HA 0.340 4.660 4.320 -0.000 0.000 0.258 74 K C -0.287 176.473 176.600 0.266 0.000 0.951 74 K CA -0.638 55.725 56.287 0.126 0.000 0.844 74 K CB 1.751 34.269 32.500 0.031 0.000 1.099 74 K HN 0.225 nan 8.250 nan 0.000 0.435 75 N N -0.405 118.383 118.700 0.147 0.000 2.476 75 N HA 0.052 4.792 4.740 -0.000 0.000 0.287 75 N C 0.823 176.364 175.510 0.051 0.000 1.262 75 N CA -0.701 52.483 53.050 0.224 0.000 0.980 75 N CB 0.078 38.623 38.487 0.097 0.000 1.163 75 N HN 0.146 nan 8.380 nan 0.000 0.592 76 V N -0.205 119.794 119.914 0.142 0.000 2.515 76 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 76 V C 1.858 177.790 176.094 -0.271 0.000 1.058 76 V CA 1.715 63.960 62.300 -0.092 0.000 1.064 76 V CB -0.733 31.220 31.823 0.216 0.000 0.675 76 V HN 0.654 nan 8.190 nan 0.000 0.461 77 K N -0.427 119.770 120.400 -0.337 0.000 2.057 77 K HA -0.132 4.187 4.320 -0.000 0.000 0.206 77 K C 1.891 178.335 176.600 -0.261 0.000 1.050 77 K CA 1.600 57.609 56.287 -0.463 0.000 0.935 77 K CB -0.379 31.808 32.500 -0.521 0.000 0.715 77 K HN 0.477 nan 8.250 nan 0.000 0.439 78 D N 1.420 121.677 120.400 -0.239 0.000 2.106 78 D HA -0.185 4.454 4.640 -0.000 0.000 0.191 78 D C 1.832 177.940 176.300 -0.321 0.000 0.997 78 D CA 1.241 55.110 54.000 -0.219 0.000 0.834 78 D CB -0.193 40.499 40.800 -0.179 0.000 0.956 78 D HN 0.168 nan 8.370 nan 0.000 0.448 79 L N -0.240 120.648 121.223 -0.558 0.000 2.552 79 L HA -0.027 4.312 4.340 -0.000 0.000 0.227 79 L C 0.495 176.950 176.870 -0.692 0.000 1.146 79 L CA 0.111 54.410 54.840 -0.901 0.000 0.858 79 L CB -0.449 40.453 42.059 -1.929 0.000 0.969 79 L HN 0.057 nan 8.230 nan 0.000 0.451 80 N N -1.650 116.850 118.700 -0.334 0.000 2.776 80 N HA -0.226 4.513 4.740 -0.000 0.000 0.250 80 N C -0.339 175.238 175.510 0.112 0.000 1.112 80 N CA 0.426 53.454 53.050 -0.036 0.000 0.733 80 N CB -1.043 37.417 38.487 -0.046 0.000 1.097 80 N HN 0.154 nan 8.380 nan 0.000 0.558 81 Y N 0.702 120.974 120.300 -0.047 0.000 2.282 81 Y HA 0.451 5.001 4.550 -0.001 0.000 0.335 81 Y C 1.388 177.339 175.900 0.085 0.000 1.335 81 Y CA -0.659 57.403 58.100 -0.064 0.000 1.529 81 Y CB 0.424 38.733 38.460 -0.252 0.000 1.429 81 Y HN 0.102 nan 8.280 nan 0.000 0.563 82 E N 0.135 120.458 120.200 0.204 0.000 2.232 82 E HA 0.609 4.959 4.350 -0.000 0.000 0.264 82 E C -1.558 175.105 176.600 0.105 0.000 0.973 82 E CA -0.824 55.646 56.400 0.116 0.000 0.849 82 E CB 1.575 31.284 29.700 0.015 0.000 1.198 82 E HN 0.207 nan 8.360 nan 0.000 0.407 83 L N 1.531 122.770 121.223 0.026 0.000 2.386 83 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 83 L C -1.365 175.425 176.870 -0.133 0.000 0.993 83 L CA -0.630 54.172 54.840 -0.063 0.000 0.819 83 L CB 1.530 43.490 42.059 -0.165 0.000 1.294 83 L HN 0.332 nan 8.230 nan 0.000 0.414 84 L N 4.747 125.883 121.223 -0.145 0.000 2.294 84 L HA 0.621 4.961 4.340 -0.000 0.000 0.283 84 L C -1.049 175.702 176.870 -0.199 0.000 1.015 84 L CA -0.188 54.560 54.840 -0.153 0.000 0.831 84 L CB 0.848 42.826 42.059 -0.136 0.000 1.217 84 L HN 0.303 nan 8.230 nan 0.000 0.420 85 I N 6.653 127.128 120.570 -0.159 0.000 2.321 85 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 85 I C -0.315 175.843 176.117 0.069 0.000 0.998 85 I CA -0.580 60.665 61.300 -0.092 0.000 1.227 85 I CB 1.379 39.311 38.000 -0.112 0.000 1.368 85 I HN 0.235 nan 8.210 nan 0.000 0.466 86 V N 5.328 125.248 119.914 0.011 0.000 2.448 86 V HA 0.318 4.437 4.120 -0.000 0.000 0.295 86 V C 0.535 176.714 176.094 0.142 0.000 1.025 86 V CA -0.774 61.554 62.300 0.047 0.000 0.859 86 V CB 1.874 33.639 31.823 -0.097 0.000 0.988 86 V HN 0.897 nan 8.190 nan 0.000 0.431 87 S N 3.871 119.601 115.700 0.050 0.000 2.549 87 S HA 0.397 4.867 4.470 -0.000 0.000 0.283 87 S C -0.287 174.319 174.600 0.010 0.000 1.320 87 S CA -0.191 58.015 58.200 0.010 0.000 1.058 87 S CB 1.129 64.120 63.200 -0.349 0.000 0.882 87 S HN 0.785 nan 8.310 nan 0.000 0.498 88 Q N 2.602 122.461 119.800 0.099 0.000 3.412 88 Q HA 0.304 4.643 4.340 -0.000 0.000 0.219 88 Q C -0.118 175.883 176.000 0.003 0.000 0.913 88 Q CA -0.703 55.108 55.803 0.013 0.000 0.722 88 Q CB -0.074 28.720 28.738 0.094 0.000 1.385 88 Q HN 0.787 nan 8.270 nan 0.000 0.461 89 F N 0.456 120.398 119.950 -0.014 0.000 2.269 89 F HA -0.020 4.506 4.527 -0.000 0.000 0.301 89 F C 1.581 177.420 175.800 0.066 0.000 1.082 89 F CA 1.472 59.509 58.000 0.062 0.000 1.360 89 F CB -0.788 38.187 39.000 -0.042 0.000 1.041 89 F HN 0.399 nan 8.300 nan 0.000 0.512 90 T N -1.026 112.944 114.554 -0.974 0.000 2.977 90 T HA -0.115 4.235 4.350 -0.000 0.000 0.271 90 T C 1.791 176.431 174.700 -0.100 0.000 1.105 90 T CA 1.229 62.896 62.100 -0.722 0.000 1.116 90 T CB -1.024 67.359 68.868 -0.810 0.000 0.878 90 T HN 0.535 nan 8.240 nan 0.000 0.509 91 L N -0.914 120.249 121.223 -0.101 0.000 2.549 91 L HA 0.106 4.445 4.340 -0.000 0.000 0.230 91 L C 1.375 178.103 176.870 -0.236 0.000 1.162 91 L CA 0.941 55.694 54.840 -0.145 0.000 0.834 91 L CB -0.427 41.520 42.059 -0.187 0.000 0.947 91 L HN 0.285 nan 8.230 nan 0.000 0.452 92 F N -0.570 119.492 119.950 0.186 0.000 2.678 92 F HA 0.246 4.772 4.527 -0.001 0.000 0.305 92 F C 1.804 177.759 175.800 0.258 0.000 1.090 92 F CA -0.627 57.504 58.000 0.217 0.000 1.272 92 F CB -0.221 38.895 39.000 0.194 0.000 1.060 92 F HN -0.097 nan 8.300 nan 0.000 0.576 93 G N 1.625 110.711 108.800 0.477 0.000 2.178 93 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.244 93 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.244 93 G C 0.014 174.956 174.900 0.069 0.000 1.213 93 G CA -0.221 45.059 45.100 0.301 0.000 0.912 93 G HN 0.281 nan 8.290 nan 0.000 0.474 94 N N 1.438 120.105 118.700 -0.055 0.000 2.437 94 N HA 0.107 4.847 4.740 -0.000 0.000 0.243 94 N C 1.094 176.551 175.510 -0.090 0.000 1.041 94 N CA 0.040 53.073 53.050 -0.029 0.000 0.940 94 N CB 0.761 39.250 38.487 0.003 0.000 1.133 94 N HN 0.492 nan 8.380 nan 0.000 0.506 95 T N -0.261 114.262 114.554 -0.052 0.000 3.134 95 T HA 0.148 4.498 4.350 -0.000 0.000 0.260 95 T C 1.698 176.377 174.700 -0.034 0.000 1.027 95 T CA 0.011 62.079 62.100 -0.055 0.000 0.913 95 T CB 0.304 69.148 68.868 -0.040 0.000 1.046 95 T HN 0.422 nan 8.240 nan 0.000 0.553 96 K N 1.175 121.562 120.400 -0.022 0.000 2.211 96 K HA 0.370 4.689 4.320 -0.000 0.000 0.203 96 K C 1.389 177.980 176.600 -0.014 0.000 1.050 96 K CA 1.365 57.645 56.287 -0.011 0.000 0.945 96 K CB -0.925 31.578 32.500 0.004 0.000 0.732 96 K HN 0.829 nan 8.250 nan 0.000 0.451 97 K N 0.182 120.569 120.400 -0.021 0.000 2.621 97 K HA 0.584 4.904 4.320 -0.000 0.000 0.233 97 K C 0.382 176.966 176.600 -0.026 0.000 0.972 97 K CA -0.171 56.104 56.287 -0.020 0.000 0.988 97 K CB -0.315 32.176 32.500 -0.016 0.000 1.187 97 K HN 1.687 nan 8.250 nan 0.000 0.471 98 G N -0.371 108.416 108.800 -0.023 0.000 2.699 98 G HA2 0.226 4.186 3.960 -0.000 0.000 0.686 98 G HA3 0.226 4.186 3.960 -0.000 0.000 0.686 98 G C 0.366 175.250 174.900 -0.027 0.000 1.301 98 G CA 0.334 45.420 45.100 -0.023 0.000 0.816 98 G HN 1.687 nan 8.290 nan 0.000 0.595 99 N N -0.392 118.295 118.700 -0.021 0.000 2.362 99 N HA 0.656 5.396 4.740 -0.000 0.000 0.211 99 N C 0.735 176.234 175.510 -0.019 0.000 1.170 99 N CA 1.893 54.932 53.050 -0.019 0.000 0.828 99 N CB 0.025 38.505 38.487 -0.011 0.000 1.034 99 N HN 1.687 nan 8.380 nan 0.000 0.475 100 K N 1.516 121.898 120.400 -0.031 0.000 2.358 100 K HA 0.694 5.014 4.320 -0.000 0.000 0.260 100 K C -3.057 173.486 176.600 -0.094 0.000 0.956 100 K CA -1.713 54.551 56.287 -0.038 0.000 0.834 100 K CB 0.581 33.066 32.500 -0.024 0.000 1.102 100 K HN 0.286 nan 8.250 nan 0.000 0.431 101 P HA 0.345 nan 4.420 nan 0.000 0.278 101 P C -1.158 175.806 177.300 -0.559 0.000 1.238 101 P CA -0.169 62.714 63.100 -0.362 0.000 0.794 101 P CB 0.978 32.433 31.700 -0.408 0.000 0.955 102 D N 1.306 121.364 120.400 -0.569 0.000 2.492 102 D HA 0.380 5.020 4.640 -0.000 0.000 0.248 102 D C -1.471 174.581 176.300 -0.414 0.000 1.101 102 D CA -0.512 53.243 54.000 -0.408 0.000 0.840 102 D CB 0.332 41.046 40.800 -0.144 0.000 1.209 102 D HN 0.041 nan 8.370 nan 0.000 0.524 103 F N 3.585 123.644 119.950 0.181 0.000 2.308 103 F HA 0.317 4.844 4.527 -0.000 0.000 0.370 103 F C 0.802 176.714 175.800 0.187 0.000 1.100 103 F CA -0.622 57.523 58.000 0.241 0.000 1.108 103 F CB 1.197 40.445 39.000 0.414 0.000 1.293 103 F HN 0.634 nan 8.300 nan 0.000 0.478 104 H N 2.278 121.461 119.070 0.187 0.000 2.824 104 H HA 0.191 4.747 4.556 -0.001 0.000 0.238 104 H C 2.050 177.370 175.328 -0.013 0.000 0.931 104 H CA 0.987 57.077 56.048 0.069 0.000 1.090 104 H CB -0.122 29.652 29.762 0.021 0.000 1.433 104 H HN 0.392 nan 8.280 nan 0.000 0.437 105 L N 1.513 122.596 121.223 -0.234 0.000 2.171 105 L HA 0.029 4.369 4.340 -0.000 0.000 0.216 105 L C 1.987 178.328 176.870 -0.883 0.000 1.084 105 L CA 2.014 56.532 54.840 -0.537 0.000 0.771 105 L CB -2.310 39.672 42.059 -0.130 0.000 0.890 105 L HN 0.677 nan 8.230 nan 0.000 0.437 106 A N -0.209 122.309 122.820 -0.504 0.000 2.281 106 A HA 0.532 4.852 4.320 -0.000 0.000 0.271 106 A C 0.764 178.132 177.584 -0.361 0.000 1.196 106 A CA 0.441 52.249 52.037 -0.382 0.000 0.807 106 A CB 0.011 19.021 19.000 0.017 0.000 1.138 106 A HN 0.925 nan 8.150 nan 0.000 0.506 107 K N -0.837 119.448 120.400 -0.191 0.000 2.283 107 K HA 0.456 4.776 4.320 -0.000 0.000 0.257 107 K C -0.693 175.877 176.600 -0.050 0.000 1.066 107 K CA -0.711 55.488 56.287 -0.147 0.000 0.891 107 K CB 0.924 33.331 32.500 -0.155 0.000 1.438 107 K HN 0.564 nan 8.250 nan 0.000 0.464 108 E N 1.759 121.941 120.200 -0.030 0.000 1.944 108 E HA 0.078 4.428 4.350 -0.000 0.000 0.272 108 E C -1.696 174.927 176.600 0.038 0.000 1.195 108 E CA -1.940 54.459 56.400 -0.001 0.000 0.926 108 E CB 0.322 30.020 29.700 -0.002 0.000 1.051 108 E HN 0.274 nan 8.360 nan 0.000 0.404 109 P HA -0.290 nan 4.420 nan 0.000 0.221 109 P C 1.090 178.449 177.300 0.099 0.000 1.151 109 P CA 2.361 65.557 63.100 0.159 0.000 0.843 109 P CB -0.118 31.675 31.700 0.155 0.000 0.778 110 N N -0.962 117.770 118.700 0.053 0.000 2.166 110 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 110 N C 1.902 177.426 175.510 0.024 0.000 1.019 110 N CA 2.055 55.121 53.050 0.027 0.000 0.856 110 N CB -1.387 37.113 38.487 0.021 0.000 0.993 110 N HN 0.409 nan 8.380 nan 0.000 0.426 111 E N -0.145 120.077 120.200 0.037 0.000 2.102 111 E HA 0.506 4.856 4.350 -0.000 0.000 0.190 111 E C 2.527 179.183 176.600 0.092 0.000 0.971 111 E CA 1.134 57.561 56.400 0.045 0.000 0.821 111 E CB -1.018 28.690 29.700 0.014 0.000 0.777 111 E HN 0.897 nan 8.360 nan 0.000 0.460 112 A N 0.875 123.766 122.820 0.118 0.000 1.883 112 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 112 A C 2.848 180.506 177.584 0.122 0.000 1.186 112 A CA 3.266 55.441 52.037 0.230 0.000 0.624 112 A CB -1.207 18.012 19.000 0.366 0.000 0.822 112 A HN 1.279 nan 8.150 nan 0.000 0.444 113 L N -0.236 120.855 121.223 -0.220 0.000 2.012 113 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 113 L C 3.116 179.885 176.870 -0.169 0.000 1.073 113 L CA 3.315 57.759 54.840 -0.660 0.000 0.748 113 L CB -2.271 39.400 42.059 -0.646 0.000 0.891 113 L HN 0.813 nan 8.230 nan 0.000 0.431 114 I N -1.992 118.565 120.570 -0.022 0.000 2.142 114 I HA -0.172 3.997 4.170 -0.000 0.000 0.240 114 I C 2.678 178.880 176.117 0.142 0.000 1.078 114 I CA 2.440 63.768 61.300 0.047 0.000 1.343 114 I CB -1.379 36.656 38.000 0.057 0.000 1.046 114 I HN 0.552 nan 8.210 nan 0.000 0.405 115 F N 0.029 120.021 119.950 0.070 0.000 2.065 115 F HA -0.282 4.244 4.527 -0.001 0.000 0.298 115 F C 2.469 178.394 175.800 0.207 0.000 1.112 115 F CA 2.697 60.791 58.000 0.157 0.000 1.212 115 F CB -0.948 38.163 39.000 0.184 0.000 0.975 115 F HN 0.441 nan 8.300 nan 0.000 0.476 116 Y N 1.348 121.753 120.300 0.175 0.000 2.114 116 Y HA -0.324 4.225 4.550 -0.001 0.000 0.282 116 Y C 2.361 178.288 175.900 0.046 0.000 1.165 116 Y CA 2.291 60.460 58.100 0.116 0.000 1.148 116 Y CB -0.812 37.736 38.460 0.147 0.000 0.972 116 Y HN 0.074 nan 8.280 nan 0.000 0.504 117 N N 0.332 119.068 118.700 0.061 0.000 2.223 117 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 117 N C 2.079 177.556 175.510 -0.054 0.000 1.016 117 N CA 2.004 55.042 53.050 -0.019 0.000 0.863 117 N CB -0.528 37.969 38.487 0.018 0.000 0.983 117 N HN 0.564 nan 8.380 nan 0.000 0.429 118 K N 1.477 121.849 120.400 -0.046 0.000 2.097 118 K HA 0.001 4.320 4.320 -0.000 0.000 0.206 118 K C 2.108 178.755 176.600 0.077 0.000 1.049 118 K CA 1.013 57.276 56.287 -0.040 0.000 0.933 118 K CB -0.950 31.465 32.500 -0.142 0.000 0.717 118 K HN 0.190 nan 8.250 nan 0.000 0.442 119 I N 0.566 121.114 120.570 -0.036 0.000 2.179 119 I HA -0.225 3.944 4.170 -0.000 0.000 0.242 119 I C 2.290 178.391 176.117 -0.026 0.000 1.088 119 I CA 1.002 62.233 61.300 -0.116 0.000 1.357 119 I CB -0.316 37.548 38.000 -0.227 0.000 1.051 119 I HN 0.194 nan 8.210 nan 0.000 0.409 120 I N 0.732 121.253 120.570 -0.082 0.000 2.264 120 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 120 I C 2.145 178.314 176.117 0.088 0.000 1.111 120 I CA 1.664 62.980 61.300 0.026 0.000 1.382 120 I CB -1.402 36.528 38.000 -0.117 0.000 1.060 120 I HN 0.261 nan 8.210 nan 0.000 0.418 121 D N 0.512 120.937 120.400 0.042 0.000 2.117 121 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 121 D C 2.142 178.489 176.300 0.079 0.000 0.987 121 D CA 1.141 55.171 54.000 0.049 0.000 0.829 121 D CB -0.047 40.764 40.800 0.019 0.000 0.961 121 D HN 0.294 nan 8.370 nan 0.000 0.460 122 E N -0.148 120.104 120.200 0.088 0.000 2.072 122 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 122 E C 1.860 178.470 176.600 0.016 0.000 0.985 122 E CA 0.659 57.096 56.400 0.063 0.000 0.801 122 E CB -0.414 29.340 29.700 0.089 0.000 0.750 122 E HN 0.130 nan 8.360 nan 0.000 0.452 123 F N 1.160 121.112 119.950 0.003 0.000 2.087 123 F HA -0.214 4.312 4.527 -0.001 0.000 0.299 123 F C 2.149 177.984 175.800 0.058 0.000 1.100 123 F CA 1.769 59.781 58.000 0.019 0.000 1.226 123 F CB -0.311 38.686 39.000 -0.005 0.000 0.983 123 F HN 0.040 nan 8.300 nan 0.000 0.479 124 K N -0.180 120.356 120.400 0.227 0.000 2.057 124 K HA -0.188 4.131 4.320 -0.000 0.000 0.206 124 K C 2.108 178.768 176.600 0.100 0.000 1.050 124 K CA 1.329 57.688 56.287 0.120 0.000 0.935 124 K CB -0.255 32.281 32.500 0.060 0.000 0.715 124 K HN 0.141 nan 8.250 nan 0.000 0.439 125 K N 1.367 121.820 120.400 0.089 0.000 2.147 125 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 125 K C 1.784 178.434 176.600 0.084 0.000 1.049 125 K CA 1.434 57.762 56.287 0.069 0.000 0.936 125 K CB 0.159 32.693 32.500 0.057 0.000 0.722 125 K HN 0.174 nan 8.250 nan 0.000 0.446 126 Q N -1.444 118.419 119.800 0.105 0.000 2.424 126 Q HA -0.060 4.279 4.340 -0.000 0.000 0.204 126 Q C 0.639 176.751 176.000 0.187 0.000 0.933 126 Q CA 0.412 56.275 55.803 0.100 0.000 0.929 126 Q CB 0.374 29.136 28.738 0.040 0.000 1.037 126 Q HN 0.321 nan 8.270 nan 0.000 0.511 127 Y N -0.304 120.031 120.300 0.058 0.000 2.977 127 Y HA 0.351 4.901 4.550 -0.000 0.000 0.130 127 Y C -0.797 175.123 175.900 0.033 0.000 0.885 127 Y CA -0.260 57.871 58.100 0.051 0.000 1.879 127 Y CB 0.698 39.207 38.460 0.082 0.000 1.258 127 Y HN -0.084 nan 8.280 nan 0.000 0.284 128 N N 0.659 119.304 118.700 -0.091 0.000 2.554 128 N HA 0.163 4.903 4.740 -0.000 0.000 0.271 128 N C -0.945 174.441 175.510 -0.206 0.000 1.081 128 N CA 0.011 52.919 53.050 -0.238 0.000 0.994 128 N CB 1.103 39.297 38.487 -0.488 0.000 1.641 128 N HN 0.238 nan 8.380 nan 0.000 0.511 129 D N 1.411 121.748 120.400 -0.105 0.000 2.228 129 D HA -0.096 4.544 4.640 -0.000 0.000 0.203 129 D C 1.136 177.376 176.300 -0.100 0.000 0.988 129 D CA 2.295 56.251 54.000 -0.073 0.000 0.864 129 D CB -0.049 40.725 40.800 -0.044 0.000 0.928 129 D HN 0.797 nan 8.370 nan 0.000 0.469 130 D N -0.152 120.162 120.400 -0.143 0.000 2.360 130 D HA 0.032 4.672 4.640 -0.000 0.000 0.210 130 D C 1.602 177.804 176.300 -0.162 0.000 1.047 130 D CA 0.196 54.120 54.000 -0.126 0.000 0.854 130 D CB -0.112 40.624 40.800 -0.106 0.000 0.936 130 D HN -0.058 nan 8.370 nan 0.000 0.514 131 K N -0.088 120.154 120.400 -0.263 0.000 2.374 131 K HA 0.206 4.526 4.320 -0.000 0.000 0.196 131 K C 0.006 176.511 176.600 -0.158 0.000 1.023 131 K CA 0.039 56.158 56.287 -0.281 0.000 1.103 131 K CB 1.195 33.275 32.500 -0.701 0.000 0.848 131 K HN 0.347 nan 8.250 nan 0.000 0.528 132 I N 2.853 123.342 120.570 -0.134 0.000 2.354 132 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 132 I C 0.036 176.101 176.117 -0.086 0.000 1.007 132 I CA -0.739 60.492 61.300 -0.114 0.000 1.167 132 I CB 1.116 39.063 38.000 -0.088 0.000 1.320 132 I HN -0.246 nan 8.210 nan 0.000 0.458 133 K N 7.183 127.531 120.400 -0.087 0.000 2.185 133 K HA 0.774 5.094 4.320 -0.000 0.000 0.240 133 K C -0.213 176.365 176.600 -0.036 0.000 0.983 133 K CA -0.654 55.603 56.287 -0.051 0.000 0.873 133 K CB 2.860 35.333 32.500 -0.045 0.000 1.118 133 K HN 0.671 nan 8.250 nan 0.000 0.441 134 I N -3.731 116.849 120.570 0.016 0.000 3.279 134 I HA 0.684 4.854 4.170 -0.000 0.000 0.315 134 I C 0.102 176.265 176.117 0.077 0.000 1.187 134 I CA -1.155 60.196 61.300 0.085 0.000 0.953 134 I CB 1.946 40.057 38.000 0.185 0.000 1.279 134 I HN 0.534 nan 8.210 nan 0.000 0.465 135 G N 0.811 109.674 108.800 0.105 0.000 2.641 135 G HA2 0.405 4.365 3.960 -0.000 0.000 0.239 135 G HA3 0.405 4.365 3.960 -0.000 0.000 0.239 135 G C -1.095 173.855 174.900 0.084 0.000 1.402 135 G CA -0.742 44.391 45.100 0.054 0.000 1.046 135 G HN 0.732 nan 8.290 nan 0.000 0.565 136 K N 0.300 120.731 120.400 0.052 0.000 2.354 136 K HA 0.288 4.608 4.320 -0.000 0.000 0.257 136 K C -0.794 175.854 176.600 0.080 0.000 1.062 136 K CA -0.653 55.682 56.287 0.080 0.000 0.971 136 K CB 0.277 32.814 32.500 0.060 0.000 1.305 136 K HN 0.283 nan 8.250 nan 0.000 0.449 137 F N 2.993 122.920 119.950 -0.039 0.000 2.623 137 F HA 0.036 4.563 4.527 -0.001 0.000 0.383 137 F C 1.383 177.156 175.800 -0.045 0.000 1.077 137 F CA 2.166 60.102 58.000 -0.107 0.000 1.268 137 F CB 0.490 39.406 39.000 -0.139 0.000 1.053 137 F HN 0.908 nan 8.300 nan 0.000 0.571 138 G N 3.676 112.155 108.800 -0.534 0.000 2.168 138 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.263 138 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.263 138 G C -0.001 174.852 174.900 -0.078 0.000 0.977 138 G CA 0.209 45.135 45.100 -0.289 0.000 0.659 138 G HN 0.749 nan 8.290 nan 0.000 0.533 139 N N -0.856 117.817 118.700 -0.046 0.000 2.430 139 N HA 0.453 5.193 4.740 -0.000 0.000 0.298 139 N C -0.461 175.072 175.510 0.038 0.000 1.130 139 N CA -0.717 52.352 53.050 0.031 0.000 0.894 139 N CB 1.362 39.883 38.487 0.055 0.000 1.209 139 N HN 0.185 nan 8.380 nan 0.000 0.503 140 Y N 1.679 121.974 120.300 -0.008 0.000 2.610 140 Y HA 0.109 4.659 4.550 -0.001 0.000 0.332 140 Y C -0.451 175.449 175.900 -0.001 0.000 1.201 140 Y CA 0.552 58.649 58.100 -0.005 0.000 1.465 140 Y CB 0.410 38.871 38.460 0.001 0.000 1.283 140 Y HN 0.374 nan 8.280 nan 0.000 0.563 141 M N 5.134 124.226 119.600 -0.848 0.000 2.501 141 M HA 0.236 4.715 4.480 -0.000 0.000 0.293 141 M C -1.486 174.424 176.300 -0.649 0.000 1.192 141 M CA -0.775 54.226 55.300 -0.499 0.000 0.886 141 M CB 2.321 34.773 32.600 -0.248 0.000 1.710 141 M HN 0.725 nan 8.290 nan 0.000 0.457 142 N N 2.277 120.834 118.700 -0.239 0.000 2.407 142 N HA 0.626 5.366 4.740 -0.000 0.000 0.277 142 N C -1.827 173.653 175.510 -0.050 0.000 0.995 142 N CA -0.391 52.598 53.050 -0.101 0.000 0.903 142 N CB 1.057 39.574 38.487 0.050 0.000 1.218 142 N HN 0.563 nan 8.380 nan 0.000 0.487 143 I N 2.135 122.685 120.570 -0.033 0.000 2.420 143 I HA 0.259 4.429 4.170 -0.000 0.000 0.282 143 I C -0.800 175.329 176.117 0.019 0.000 1.019 143 I CA -0.925 60.374 61.300 -0.001 0.000 1.130 143 I CB 1.366 39.381 38.000 0.026 0.000 1.262 143 I HN 0.354 nan 8.210 nan 0.000 0.454 144 D N 6.670 127.077 120.400 0.013 0.000 2.336 144 D HA 0.260 4.899 4.640 -0.000 0.000 0.249 144 D C -0.235 176.074 176.300 0.016 0.000 1.213 144 D CA 0.156 54.165 54.000 0.016 0.000 0.870 144 D CB 1.895 42.702 40.800 0.011 0.000 1.076 144 D HN 0.071 nan 8.370 nan 0.000 0.483 145 V N 2.528 122.458 119.914 0.027 0.000 2.495 145 V HA 0.291 4.411 4.120 -0.000 0.000 0.298 145 V C 0.416 176.523 176.094 0.021 0.000 1.031 145 V CA -0.691 61.626 62.300 0.028 0.000 0.871 145 V CB 2.180 34.042 31.823 0.064 0.000 0.988 145 V HN 0.419 nan 8.190 nan 0.000 0.432 146 T N 4.407 118.968 114.554 0.011 0.000 2.891 146 T HA 0.258 4.607 4.350 -0.000 0.000 0.315 146 T C 0.178 174.885 174.700 0.011 0.000 1.054 146 T CA -0.394 61.711 62.100 0.008 0.000 0.958 146 T CB -0.408 68.460 68.868 0.000 0.000 1.008 146 T HN 0.525 nan 8.240 nan 0.000 0.521 147 N N 3.402 122.111 118.700 0.015 0.000 2.468 147 N HA 0.052 4.792 4.740 -0.000 0.000 0.265 147 N C -0.342 175.170 175.510 0.003 0.000 1.199 147 N CA -0.009 53.049 53.050 0.013 0.000 0.928 147 N CB 0.920 39.418 38.487 0.018 0.000 1.059 147 N HN 0.556 nan 8.380 nan 0.000 0.467 148 D N 1.761 122.157 120.400 -0.006 0.000 2.479 148 D HA 0.475 5.115 4.640 -0.000 0.000 0.247 148 D C 0.784 177.063 176.300 -0.036 0.000 1.119 148 D CA -0.386 53.608 54.000 -0.010 0.000 0.922 148 D CB -0.113 40.693 40.800 0.010 0.000 1.014 148 D HN 0.692 nan 8.370 nan 0.000 0.510 149 G N 3.895 112.680 108.800 -0.024 0.000 3.154 149 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.114 149 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.114 149 G C -1.930 172.966 174.900 -0.008 0.000 2.421 149 G CA -0.352 44.730 45.100 -0.030 0.000 1.271 149 G HN 0.542 nan 8.290 nan 0.000 0.371 150 P HA 0.703 nan 4.420 nan 0.000 0.276 150 P C -1.021 176.286 177.300 0.011 0.000 1.252 150 P CA -0.502 62.598 63.100 0.001 0.000 0.802 150 P CB 1.884 33.590 31.700 0.010 0.000 1.035 151 V N 0.984 120.898 119.914 -0.001 0.000 2.409 151 V HA 0.331 4.451 4.120 -0.000 0.000 0.290 151 V C -0.425 175.687 176.094 0.030 0.000 1.017 151 V CA -0.344 61.977 62.300 0.036 0.000 0.841 151 V CB 1.554 33.380 31.823 0.005 0.000 1.003 151 V HN 0.641 nan 8.190 nan 0.000 0.426 152 T N 6.359 120.942 114.554 0.048 0.000 2.786 152 T HA 0.631 4.980 4.350 -0.000 0.000 0.283 152 T C -0.496 174.237 174.700 0.055 0.000 0.992 152 T CA -0.369 61.761 62.100 0.051 0.000 0.954 152 T CB 1.287 70.180 68.868 0.043 0.000 0.934 152 T HN 0.245 nan 8.240 nan 0.000 0.440 153 I N 3.345 123.955 120.570 0.066 0.000 2.474 153 I HA 0.420 4.589 4.170 -0.000 0.000 0.294 153 I C -0.777 175.416 176.117 0.127 0.000 1.005 153 I CA -1.212 60.126 61.300 0.064 0.000 1.113 153 I CB 1.752 39.766 38.000 0.023 0.000 1.289 153 I HN 0.704 nan 8.210 nan 0.000 0.436 154 Y N 6.757 127.055 120.300 -0.004 0.000 2.393 154 Y HA 0.709 5.259 4.550 -0.000 0.000 0.341 154 Y C -0.960 174.947 175.900 0.012 0.000 0.988 154 Y CA -0.616 57.484 58.100 0.001 0.000 1.078 154 Y CB 1.615 40.065 38.460 -0.017 0.000 1.203 154 Y HN 0.418 nan 8.280 nan 0.000 0.453 155 I N 5.475 125.605 120.570 -0.733 0.000 2.569 155 I HA 0.246 4.415 4.170 -0.000 0.000 0.290 155 I C -1.586 174.126 176.117 -0.676 0.000 1.088 155 I CA -0.784 60.226 61.300 -0.484 0.000 1.047 155 I CB 2.089 40.004 38.000 -0.143 0.000 1.237 155 I HN 0.549 nan 8.210 nan 0.000 0.421 156 D N 3.905 124.075 120.400 -0.383 0.000 2.454 156 D HA 0.151 4.791 4.640 -0.000 0.000 0.247 156 D C 1.184 177.414 176.300 -0.116 0.000 1.129 156 D CA -0.261 53.602 54.000 -0.229 0.000 0.877 156 D CB 1.592 42.361 40.800 -0.052 0.000 1.082 156 D HN 0.702 nan 8.370 nan 0.000 0.537 157 T N 0.843 115.318 114.554 -0.131 0.000 2.918 157 T HA -0.229 4.121 4.350 -0.000 0.000 0.271 157 T C 1.235 175.926 174.700 -0.016 0.000 1.104 157 T CA 1.113 63.128 62.100 -0.142 0.000 1.114 157 T CB -0.245 68.570 68.868 -0.090 0.000 0.855 157 T HN 0.347 nan 8.240 nan 0.000 0.518 158 H N 1.026 120.059 119.070 -0.063 0.000 2.547 158 H HA 0.225 4.781 4.556 -0.001 0.000 0.266 158 H C 0.749 176.044 175.328 -0.054 0.000 0.988 158 H CA -0.110 55.902 56.048 -0.061 0.000 1.147 158 H CB -0.124 29.619 29.762 -0.032 0.000 1.365 158 H HN 0.469 nan 8.280 nan 0.000 0.589 159 D N 0.063 120.492 120.400 0.048 0.000 2.370 159 D HA 0.184 4.823 4.640 -0.000 0.000 0.230 159 D C 0.531 176.806 176.300 -0.041 0.000 1.143 159 D CA 0.226 54.233 54.000 0.012 0.000 0.834 159 D CB 0.763 41.575 40.800 0.020 0.000 0.944 159 D HN 0.323 nan 8.370 nan 0.000 0.504 160 I N 0.000 120.527 120.570 -0.072 0.000 2.984 160 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 160 I CA 0.000 61.232 61.300 -0.113 0.000 1.566 160 I CB 0.000 37.853 38.000 -0.244 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494