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 1e5p_1_D DATA FIRST_RESID 3 DATA SEQUENCE FAELQGKWYT IVIAADNLEK IEEGGPLRFY FRHIDCYKNC SEXEITFYVI DATA SEQUENCE TNNQcSKTTV IGYLKGNGTY ETQFEGNNIF QPLYITSDKI FFTNKNXDRA DATA SEQUENCE GQETNXIVVA GKGNALTPEE NEILVQFAHE KKIPVENILN ILATDTcPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.836 175.800 0.060 0.000 0.967 3 F CA 0.000 58.032 58.000 0.054 0.000 1.383 3 F CB 0.000 39.034 39.000 0.057 0.000 1.145 4 A N 1.460 124.404 122.820 0.207 0.000 2.610 4 A HA 0.409 4.729 4.320 -0.001 0.000 0.290 4 A C 1.101 178.749 177.584 0.107 0.000 1.001 4 A CA 0.310 52.434 52.037 0.144 0.000 1.004 4 A CB 0.121 19.182 19.000 0.102 0.000 1.220 4 A HN 0.730 nan 8.150 nan 0.000 0.507 5 E N -0.104 120.170 120.200 0.124 0.000 2.473 5 E HA 0.089 4.438 4.350 -0.001 0.000 0.204 5 E C 0.949 177.659 176.600 0.183 0.000 0.994 5 E CA -0.049 56.422 56.400 0.118 0.000 0.945 5 E CB -0.203 29.566 29.700 0.114 0.000 0.990 5 E HN 0.498 nan 8.360 nan 0.000 0.493 6 L N 1.523 122.850 121.223 0.173 0.000 2.129 6 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 6 L C 1.927 178.985 176.870 0.313 0.000 1.087 6 L CA 1.287 56.227 54.840 0.166 0.000 0.757 6 L CB -0.442 41.629 42.059 0.021 0.000 0.896 6 L HN 0.264 nan 8.230 nan 0.000 0.434 7 Q N -0.035 119.863 119.800 0.163 0.000 2.330 7 Q HA 0.398 4.737 4.340 -0.001 0.000 0.279 7 Q C 0.046 176.057 176.000 0.019 0.000 1.024 7 Q CA 0.707 56.552 55.803 0.070 0.000 0.900 7 Q CB 0.702 29.443 28.738 0.005 0.000 1.221 7 Q HN 0.238 nan 8.270 nan 0.000 0.396 8 G N 2.351 110.996 108.800 -0.258 0.000 2.346 8 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.294 8 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.294 8 G C -1.735 172.649 174.900 -0.861 0.000 1.294 8 G CA -0.735 44.064 45.100 -0.502 0.000 0.962 8 G HN 0.702 nan 8.290 nan 0.000 0.508 9 K N -0.579 119.438 120.400 -0.638 0.000 2.249 9 K HA 0.558 4.877 4.320 -0.001 0.000 0.280 9 K C -1.159 174.979 176.600 -0.770 0.000 1.033 9 K CA -0.408 55.607 56.287 -0.454 0.000 0.946 9 K CB 0.610 32.984 32.500 -0.210 0.000 1.005 9 K HN 0.465 nan 8.250 nan 0.000 0.469 10 W N 2.626 123.760 121.300 -0.277 0.000 3.217 10 W HA 0.338 4.998 4.660 -0.001 0.000 0.323 10 W C -1.306 175.043 176.519 -0.283 0.000 1.216 10 W CA -0.636 56.631 57.345 -0.129 0.000 1.194 10 W CB 1.156 30.680 29.460 0.106 0.000 1.397 10 W HN 0.416 nan 8.180 nan 0.000 0.537 11 Y N 0.246 120.825 120.300 0.464 0.000 2.562 11 Y HA 0.556 5.105 4.550 -0.001 0.000 0.343 11 Y C 0.477 176.516 175.900 0.232 0.000 1.025 11 Y CA -1.285 57.023 58.100 0.347 0.000 1.082 11 Y CB 1.875 40.462 38.460 0.211 0.000 1.264 11 Y HN 0.070 nan 8.280 nan 0.000 0.478 12 T N 3.704 118.430 114.554 0.288 0.000 2.761 12 T HA 0.213 4.562 4.350 -0.001 0.000 0.296 12 T C 0.931 175.633 174.700 0.003 0.000 0.934 12 T CA -0.199 61.866 62.100 -0.059 0.000 1.091 12 T CB 0.386 69.099 68.868 -0.259 0.000 0.896 12 T HN 0.400 nan 8.240 nan 0.000 0.515 13 I N 2.817 123.348 120.570 -0.064 0.000 2.685 13 I HA 0.213 4.382 4.170 -0.001 0.000 0.251 13 I C 0.766 176.825 176.117 -0.096 0.000 1.102 13 I CA 0.747 62.021 61.300 -0.043 0.000 1.442 13 I CB -0.300 37.676 38.000 -0.041 0.000 1.194 13 I HN 0.302 nan 8.210 nan 0.000 0.448 14 V N 1.882 121.699 119.914 -0.162 0.000 2.971 14 V HA 0.502 4.621 4.120 -0.001 0.000 0.309 14 V C -0.867 175.089 176.094 -0.230 0.000 1.130 14 V CA -0.554 61.649 62.300 -0.162 0.000 0.964 14 V CB 3.511 35.268 31.823 -0.109 0.000 1.029 14 V HN 0.009 nan 8.190 nan 0.000 0.427 15 I N 3.134 123.567 120.570 -0.228 0.000 2.582 15 I HA 0.832 5.001 4.170 -0.001 0.000 0.292 15 I C -0.208 175.818 176.117 -0.151 0.000 1.066 15 I CA -0.652 60.494 61.300 -0.256 0.000 1.053 15 I CB 2.158 39.916 38.000 -0.403 0.000 1.241 15 I HN 0.691 nan 8.210 nan 0.000 0.421 16 A N 4.561 127.319 122.820 -0.103 0.000 2.386 16 A HA 0.995 5.314 4.320 -0.001 0.000 0.311 16 A C -1.039 176.523 177.584 -0.037 0.000 1.068 16 A CA -0.489 51.517 52.037 -0.051 0.000 0.743 16 A CB 1.796 20.789 19.000 -0.013 0.000 1.258 16 A HN 0.878 nan 8.150 nan 0.000 0.429 17 A N 1.355 124.161 122.820 -0.023 0.000 2.594 17 A HA 0.646 4.965 4.320 -0.001 0.000 0.295 17 A C 0.101 177.689 177.584 0.007 0.000 1.071 17 A CA 0.012 52.045 52.037 -0.007 0.000 0.685 17 A CB 0.974 19.962 19.000 -0.019 0.000 1.285 17 A HN 0.927 nan 8.150 nan 0.000 0.405 18 D N 0.313 120.724 120.400 0.018 0.000 2.224 18 D HA -0.085 4.554 4.640 -0.001 0.000 0.205 18 D C 0.078 176.387 176.300 0.016 0.000 0.965 18 D CA 1.178 55.192 54.000 0.022 0.000 0.852 18 D CB -0.336 40.482 40.800 0.029 0.000 0.947 18 D HN 0.511 nan 8.370 nan 0.000 0.494 19 N N 0.652 119.360 118.700 0.013 0.000 2.678 19 N HA 0.211 4.950 4.740 -0.001 0.000 0.231 19 N C 0.716 176.228 175.510 0.003 0.000 1.038 19 N CA -0.304 52.752 53.050 0.010 0.000 0.932 19 N CB 1.628 40.123 38.487 0.013 0.000 1.176 19 N HN -0.037 nan 8.380 nan 0.000 0.511 20 L N 1.198 122.422 121.223 0.001 0.000 2.081 20 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 20 L C 1.858 178.724 176.870 -0.007 0.000 1.080 20 L CA 1.446 56.282 54.840 -0.006 0.000 0.754 20 L CB 0.025 42.082 42.059 -0.003 0.000 0.893 20 L HN 0.600 nan 8.230 nan 0.000 0.433 21 E N -0.166 120.034 120.200 0.000 0.000 2.204 21 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 21 E C 1.998 178.600 176.600 0.004 0.000 0.990 21 E CA 0.707 57.109 56.400 0.003 0.000 0.821 21 E CB -0.031 29.674 29.700 0.007 0.000 0.750 21 E HN 0.409 nan 8.360 nan 0.000 0.477 22 K N 0.612 121.014 120.400 0.003 0.000 2.209 22 K HA -0.097 4.223 4.320 -0.001 0.000 0.204 22 K C 2.166 178.763 176.600 -0.005 0.000 1.048 22 K CA 0.846 57.139 56.287 0.008 0.000 0.940 22 K CB -0.099 32.409 32.500 0.013 0.000 0.729 22 K HN 0.374 nan 8.250 nan 0.000 0.451 23 I N -2.647 117.903 120.570 -0.033 0.000 4.082 23 I HA 0.213 4.382 4.170 -0.001 0.000 0.337 23 I C 0.223 176.296 176.117 -0.073 0.000 1.352 23 I CA -0.461 60.790 61.300 -0.083 0.000 1.097 23 I CB 0.266 38.189 38.000 -0.129 0.000 1.048 23 I HN -0.193 nan 8.210 nan 0.000 0.393 24 E N 2.398 122.579 120.200 -0.032 0.000 2.397 24 E HA 0.130 4.479 4.350 -0.001 0.000 0.254 24 E C -0.122 176.482 176.600 0.007 0.000 1.231 24 E CA -0.582 55.809 56.400 -0.015 0.000 0.954 24 E CB 0.527 30.225 29.700 -0.002 0.000 1.024 24 E HN 0.188 nan 8.360 nan 0.000 0.481 25 E N 0.225 120.440 120.200 0.026 0.000 2.608 25 E HA -0.074 4.275 4.350 -0.001 0.000 0.259 25 E C 0.795 177.429 176.600 0.057 0.000 0.951 25 E CA 1.145 57.579 56.400 0.057 0.000 0.945 25 E CB 0.401 30.132 29.700 0.053 0.000 0.916 25 E HN 0.855 nan 8.360 nan 0.000 0.477 26 G N 2.481 111.330 108.800 0.081 0.000 2.225 26 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.254 26 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.254 26 G C 0.686 175.627 174.900 0.068 0.000 0.988 26 G CA 0.091 45.235 45.100 0.074 0.000 0.625 26 G HN 0.804 nan 8.290 nan 0.000 0.527 27 G N 0.473 109.307 108.800 0.057 0.000 2.503 27 G HA2 0.567 4.526 3.960 -0.001 0.000 0.257 27 G HA3 0.567 4.526 3.960 -0.001 0.000 0.257 27 G C -0.370 174.578 174.900 0.080 0.000 1.214 27 G CA -0.183 44.946 45.100 0.048 0.000 0.839 27 G HN 0.159 nan 8.290 nan 0.000 0.559 28 P HA -0.012 nan 4.420 nan 0.000 0.229 28 P C 1.028 178.449 177.300 0.203 0.000 1.160 28 P CA 0.759 63.921 63.100 0.104 0.000 0.777 28 P CB 0.297 32.010 31.700 0.021 0.000 0.814 29 L N -1.014 120.309 121.223 0.167 0.000 2.910 29 L HA 0.295 4.635 4.340 -0.001 0.000 0.252 29 L C 1.274 178.186 176.870 0.070 0.000 1.195 29 L CA -0.360 54.632 54.840 0.252 0.000 1.003 29 L CB 0.022 42.185 42.059 0.174 0.000 1.328 29 L HN -0.196 nan 8.230 nan 0.000 0.540 30 R N 2.126 122.622 120.500 -0.007 0.000 2.419 30 R HA 0.269 4.608 4.340 -0.001 0.000 0.305 30 R C -0.969 175.143 176.300 -0.313 0.000 1.242 30 R CA -0.428 55.502 56.100 -0.283 0.000 1.105 30 R CB 0.000 30.197 30.300 -0.172 0.000 1.116 30 R HN 0.048 nan 8.270 nan 0.000 0.523 31 F N 1.289 121.051 119.950 -0.313 0.000 2.492 31 F HA 0.466 4.992 4.527 -0.001 0.000 0.327 31 F C -1.357 174.256 175.800 -0.310 0.000 1.079 31 F CA -1.549 56.335 58.000 -0.193 0.000 0.967 31 F CB 0.689 39.526 39.000 -0.272 0.000 1.169 31 F HN 0.092 nan 8.300 nan 0.000 0.472 32 Y N 2.870 123.447 120.300 0.461 0.000 2.478 32 Y HA 0.413 4.962 4.550 -0.001 0.000 0.329 32 Y C -0.416 175.861 175.900 0.629 0.000 0.967 32 Y CA -1.049 57.297 58.100 0.410 0.000 1.255 32 Y CB 0.136 38.808 38.460 0.352 0.000 1.103 32 Y HN 0.443 nan 8.280 nan 0.000 0.497 33 F N 3.126 123.313 119.950 0.395 0.000 2.589 33 F HA 0.136 4.662 4.527 -0.001 0.000 0.352 33 F C 1.353 177.291 175.800 0.229 0.000 1.168 33 F CA -0.041 58.134 58.000 0.292 0.000 1.353 33 F CB 0.776 39.891 39.000 0.192 0.000 1.116 33 F HN 0.500 nan 8.300 nan 0.000 0.608 34 R N 0.007 120.649 120.500 0.237 0.000 2.562 34 R HA 0.131 4.470 4.340 -0.001 0.000 0.191 34 R C -0.511 175.822 176.300 0.055 0.000 0.835 34 R CA 0.030 56.177 56.100 0.077 0.000 1.036 34 R CB 0.155 30.541 30.300 0.144 0.000 1.437 34 R HN 0.764 nan 8.270 nan 0.000 0.654 35 H N -1.159 117.866 119.070 -0.074 0.000 3.060 35 H HA 0.520 5.076 4.556 -0.001 0.000 0.330 35 H C -1.577 173.718 175.328 -0.056 0.000 1.305 35 H CA -0.476 55.553 56.048 -0.032 0.000 1.209 35 H CB 1.532 31.256 29.762 -0.064 0.000 1.913 35 H HN -0.113 nan 8.280 nan 0.000 0.534 36 I N 2.973 123.464 120.570 -0.132 0.000 2.466 36 I HA 0.282 4.451 4.170 -0.001 0.000 0.289 36 I C -1.013 175.081 176.117 -0.038 0.000 1.026 36 I CA -0.602 60.649 61.300 -0.081 0.000 1.078 36 I CB 1.728 39.692 38.000 -0.061 0.000 1.249 36 I HN 0.464 nan 8.210 nan 0.000 0.429 37 D N 5.529 125.948 120.400 0.032 0.000 2.505 37 D HA 0.341 4.980 4.640 -0.001 0.000 0.249 37 D C -1.146 175.104 176.300 -0.083 0.000 1.082 37 D CA -0.187 53.812 54.000 -0.002 0.000 0.839 37 D CB 2.442 43.280 40.800 0.064 0.000 1.317 37 D HN 0.368 nan 8.370 nan 0.000 0.497 38 C N 2.553 121.742 119.300 -0.185 0.000 2.341 38 C HA 0.517 4.976 4.460 -0.001 0.000 0.338 38 C C -0.512 174.279 174.990 -0.331 0.000 1.257 38 C CA -0.559 58.389 59.018 -0.117 0.000 1.883 38 C CB -0.502 27.224 27.740 -0.023 0.000 2.334 38 C HN 0.485 nan 8.230 nan 0.000 0.524 39 Y N 0.655 120.981 120.300 0.044 0.000 2.499 39 Y HA 0.442 4.991 4.550 -0.001 0.000 0.347 39 Y C 0.491 176.427 175.900 0.060 0.000 0.987 39 Y CA -1.084 57.042 58.100 0.043 0.000 1.044 39 Y CB 0.974 39.451 38.460 0.029 0.000 1.245 39 Y HN 0.684 nan 8.280 nan 0.000 0.461 40 K N 2.852 123.372 120.400 0.200 0.000 3.419 40 K HA -0.323 3.996 4.320 -0.001 0.000 0.272 40 K C -0.579 176.089 176.600 0.114 0.000 0.973 40 K CA 0.688 57.059 56.287 0.140 0.000 0.749 40 K CB -1.180 31.408 32.500 0.147 0.000 1.403 40 K HN 0.866 nan 8.250 nan 0.000 0.456 41 N N -1.669 117.085 118.700 0.089 0.000 2.740 41 N HA -0.221 4.518 4.740 -0.001 0.000 0.248 41 N C -0.011 175.573 175.510 0.124 0.000 1.062 41 N CA 1.386 54.484 53.050 0.080 0.000 0.704 41 N CB -1.940 36.582 38.487 0.058 0.000 0.968 41 N HN 0.760 nan 8.380 nan 0.000 0.547 42 C N -2.300 117.092 119.300 0.153 0.000 4.259 42 C HA -0.229 4.231 4.460 -0.001 0.000 0.294 42 C C 2.022 177.205 174.990 0.321 0.000 1.459 42 C CA 0.694 59.850 59.018 0.230 0.000 2.016 42 C CB -3.179 24.717 27.740 0.260 0.000 1.274 42 C HN 0.811 nan 8.230 nan 0.000 0.792 43 S N -0.876 114.958 115.700 0.223 0.000 2.489 43 S HA 0.078 4.547 4.470 -0.001 0.000 0.228 43 S C 0.434 175.163 174.600 0.215 0.000 0.995 43 S CA 1.055 59.364 58.200 0.182 0.000 0.934 43 S CB 0.553 63.822 63.200 0.115 0.000 0.771 43 S HN 0.844 nan 8.310 nan 0.000 0.522 47 I N 3.216 123.670 120.570 -0.193 0.000 2.406 47 I HA 0.341 4.511 4.170 -0.001 0.000 0.290 47 I C -0.207 175.794 176.117 -0.193 0.000 0.999 47 I CA -0.668 60.444 61.300 -0.314 0.000 1.124 47 I CB 2.109 39.744 38.000 -0.608 0.000 1.289 47 I HN 0.376 nan 8.210 nan 0.000 0.441 48 T N 6.882 121.330 114.554 -0.176 0.000 2.794 48 T HA 0.709 5.058 4.350 -0.001 0.000 0.280 48 T C -0.606 174.033 174.700 -0.102 0.000 0.987 48 T CA -0.308 61.672 62.100 -0.199 0.000 0.993 48 T CB 0.785 69.564 68.868 -0.149 0.000 0.939 48 T HN 0.448 nan 8.240 nan 0.000 0.449 49 F N 0.348 120.135 119.950 -0.272 0.000 2.741 49 F HA 0.727 5.253 4.527 -0.001 0.000 0.313 49 F C -2.023 173.713 175.800 -0.106 0.000 1.153 49 F CA -1.804 56.150 58.000 -0.078 0.000 0.931 49 F CB 0.947 39.936 39.000 -0.017 0.000 1.335 49 F HN 0.364 nan 8.300 nan 0.000 0.460 50 Y N 1.112 121.644 120.300 0.387 0.000 2.420 50 Y HA 0.702 5.252 4.550 -0.001 0.000 0.334 50 Y C 0.010 176.237 175.900 0.545 0.000 1.094 50 Y CA -0.882 57.394 58.100 0.292 0.000 1.126 50 Y CB 2.166 40.773 38.460 0.246 0.000 1.217 50 Y HN 0.661 nan 8.280 nan 0.000 0.462 51 V N 1.156 121.406 119.914 0.559 0.000 2.914 51 V HA 0.590 4.709 4.120 -0.001 0.000 0.314 51 V C -0.849 175.486 176.094 0.402 0.000 1.084 51 V CA -1.136 61.492 62.300 0.548 0.000 0.963 51 V CB 2.082 34.225 31.823 0.534 0.000 1.025 51 V HN 0.477 nan 8.190 nan 0.000 0.432 52 I N 2.370 123.149 120.570 0.348 0.000 2.325 52 I HA 0.562 4.731 4.170 -0.001 0.000 0.291 52 I C 0.279 176.506 176.117 0.183 0.000 1.019 52 I CA 0.382 61.816 61.300 0.224 0.000 1.302 52 I CB 0.760 38.868 38.000 0.181 0.000 1.401 52 I HN 0.859 nan 8.210 nan 0.000 0.485 53 T N 5.838 120.479 114.554 0.146 0.000 2.879 53 T HA 0.302 4.652 4.350 -0.001 0.000 0.290 53 T C 0.241 174.989 174.700 0.081 0.000 0.993 53 T CA -0.520 61.648 62.100 0.113 0.000 0.975 53 T CB 1.086 70.023 68.868 0.115 0.000 0.981 53 T HN 0.536 nan 8.240 nan 0.000 0.439 54 N N 3.580 122.318 118.700 0.063 0.000 2.727 54 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 54 N C 0.051 175.589 175.510 0.045 0.000 1.048 54 N CA 0.715 53.794 53.050 0.047 0.000 0.714 54 N CB -1.148 37.363 38.487 0.041 0.000 0.959 54 N HN 0.836 nan 8.380 nan 0.000 0.544 55 N N -1.658 117.072 118.700 0.051 0.000 2.714 55 N HA -0.216 4.523 4.740 -0.001 0.000 0.250 55 N C -0.869 174.665 175.510 0.041 0.000 1.117 55 N CA 1.193 54.269 53.050 0.044 0.000 0.719 55 N CB -0.373 38.132 38.487 0.030 0.000 1.081 55 N HN 0.558 nan 8.380 nan 0.000 0.557 56 Q N -0.456 119.377 119.800 0.056 0.000 2.397 56 Q HA 0.353 4.692 4.340 -0.001 0.000 0.275 56 Q C -0.246 175.804 176.000 0.084 0.000 1.090 56 Q CA -0.385 55.449 55.803 0.052 0.000 0.809 56 Q CB 1.909 30.676 28.738 0.048 0.000 1.362 56 Q HN 0.188 nan 8.270 nan 0.000 0.431 57 c N 1.447 120.089 118.600 0.070 0.000 2.634 57 c HA 0.322 4.891 4.570 -0.001 0.000 0.418 57 c C 0.967 175.206 174.090 0.248 0.000 1.373 57 c CA 0.209 56.622 56.329 0.140 0.000 1.756 57 c CB -0.395 42.104 42.510 -0.018 0.000 2.589 57 c HN 0.621 nan 8.230 nan 0.000 0.602 58 S N 3.242 119.139 115.700 0.329 0.000 2.774 58 S HA 0.300 4.769 4.470 -0.001 0.000 0.297 58 S C -0.474 174.130 174.600 0.006 0.000 1.143 58 S CA -0.578 57.725 58.200 0.171 0.000 1.090 58 S CB 0.169 63.444 63.200 0.125 0.000 1.019 58 S HN 0.778 nan 8.310 nan 0.000 0.482 59 K N 3.184 123.453 120.400 -0.218 0.000 2.412 59 K HA 0.332 4.651 4.320 -0.001 0.000 0.281 59 K C -0.655 175.636 176.600 -0.515 0.000 1.027 59 K CA 0.408 56.247 56.287 -0.746 0.000 0.989 59 K CB 0.396 32.483 32.500 -0.689 0.000 0.935 59 K HN 0.602 nan 8.250 nan 0.000 0.475 60 T N 2.014 116.124 114.554 -0.741 0.000 2.903 60 T HA 0.358 4.708 4.350 -0.001 0.000 0.299 60 T C -0.947 173.223 174.700 -0.885 0.000 1.093 60 T CA -0.900 60.734 62.100 -0.777 0.000 1.002 60 T CB 1.780 69.956 68.868 -1.155 0.000 1.127 60 T HN 0.714 nan 8.240 nan 0.000 0.488 61 T N -1.090 113.143 114.554 -0.536 0.000 2.893 61 T HA 0.850 5.200 4.350 -0.001 0.000 0.291 61 T C -0.389 174.179 174.700 -0.219 0.000 1.028 61 T CA -0.861 61.014 62.100 -0.375 0.000 0.995 61 T CB 1.395 70.131 68.868 -0.221 0.000 1.051 61 T HN 0.802 nan 8.240 nan 0.000 0.470 62 V N -0.621 119.217 119.914 -0.127 0.000 3.040 62 V HA 0.832 4.952 4.120 -0.001 0.000 0.312 62 V C -1.093 174.953 176.094 -0.081 0.000 1.115 62 V CA -1.387 60.880 62.300 -0.055 0.000 0.998 62 V CB 1.689 33.479 31.823 -0.055 0.000 1.042 62 V HN 1.034 nan 8.190 nan 0.000 0.433 63 I N 2.209 122.750 120.570 -0.047 0.000 2.418 63 I HA 0.697 4.866 4.170 -0.001 0.000 0.287 63 I C 0.712 176.726 176.117 -0.173 0.000 1.008 63 I CA -0.403 60.797 61.300 -0.166 0.000 1.104 63 I CB 1.855 39.696 38.000 -0.265 0.000 1.264 63 I HN 0.966 nan 8.210 nan 0.000 0.438 64 G N 5.143 113.880 108.800 -0.104 0.000 2.367 64 G HA2 0.522 4.482 3.960 -0.001 0.000 0.314 64 G HA3 0.522 4.482 3.960 -0.001 0.000 0.314 64 G C -1.448 173.414 174.900 -0.062 0.000 1.130 64 G CA -0.179 44.984 45.100 0.105 0.000 0.864 64 G HN 0.399 nan 8.290 nan 0.000 0.486 65 Y N 1.025 121.451 120.300 0.210 0.000 2.328 65 Y HA 0.346 4.895 4.550 -0.001 0.000 0.337 65 Y C 0.222 176.095 175.900 -0.046 0.000 0.966 65 Y CA -0.848 57.321 58.100 0.115 0.000 1.136 65 Y CB 2.069 40.559 38.460 0.050 0.000 1.170 65 Y HN 0.461 nan 8.280 nan 0.000 0.470 66 L N 5.472 126.647 121.223 -0.079 0.000 2.367 66 L HA 0.333 4.673 4.340 -0.001 0.000 0.275 66 L C -0.650 176.102 176.870 -0.198 0.000 1.129 66 L CA -0.156 54.401 54.840 -0.473 0.000 0.839 66 L CB -0.000 41.752 42.059 -0.510 0.000 1.133 66 L HN 0.445 nan 8.230 nan 0.000 0.453 67 K N 3.273 123.548 120.400 -0.209 0.000 2.280 67 K HA 0.479 4.798 4.320 -0.001 0.000 0.234 67 K C 0.962 177.505 176.600 -0.094 0.000 1.028 67 K CA -0.073 56.152 56.287 -0.104 0.000 0.882 67 K CB 0.832 33.287 32.500 -0.074 0.000 1.194 67 K HN 0.662 nan 8.250 nan 0.000 0.458 68 G N 1.119 109.884 108.800 -0.058 0.000 2.462 68 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.220 68 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.220 68 G C 0.902 175.775 174.900 -0.045 0.000 1.121 68 G CA 0.886 45.957 45.100 -0.048 0.000 0.758 68 G HN 0.676 nan 8.290 nan 0.000 0.559 69 N N 0.217 118.893 118.700 -0.041 0.000 2.521 69 N HA 0.198 4.937 4.740 -0.001 0.000 0.188 69 N C 1.538 177.036 175.510 -0.020 0.000 1.146 69 N CA 0.903 53.938 53.050 -0.025 0.000 0.893 69 N CB -0.297 38.181 38.487 -0.016 0.000 0.975 69 N HN 0.505 nan 8.380 nan 0.000 0.451 70 G N -0.884 107.890 108.800 -0.043 0.000 2.176 70 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.253 70 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.253 70 G C 0.178 175.073 174.900 -0.008 0.000 0.979 70 G CA 0.667 45.763 45.100 -0.007 0.000 0.641 70 G HN 0.857 nan 8.290 nan 0.000 0.530 71 T N -1.717 112.787 114.554 -0.084 0.000 2.918 71 T HA 0.677 5.027 4.350 -0.001 0.000 0.283 71 T C -0.202 174.302 174.700 -0.326 0.000 1.001 71 T CA -0.695 61.333 62.100 -0.120 0.000 1.041 71 T CB 1.911 70.743 68.868 -0.060 0.000 1.028 71 T HN 0.295 nan 8.240 nan 0.000 0.511 72 Y N 0.270 120.297 120.300 -0.455 0.000 2.360 72 Y HA 0.464 5.013 4.550 -0.001 0.000 0.337 72 Y C 0.789 176.405 175.900 -0.474 0.000 1.039 72 Y CA -0.820 56.908 58.100 -0.619 0.000 1.109 72 Y CB 1.495 39.117 38.460 -1.396 0.000 1.201 72 Y HN 0.687 nan 8.280 nan 0.000 0.458 73 E N 1.350 121.544 120.200 -0.011 0.000 2.179 73 E HA 0.506 4.855 4.350 -0.001 0.000 0.275 73 E C -0.890 175.860 176.600 0.250 0.000 0.945 73 E CA -0.700 55.765 56.400 0.109 0.000 0.792 73 E CB 2.189 31.947 29.700 0.096 0.000 1.125 73 E HN 0.497 nan 8.360 nan 0.000 0.397 74 T N 1.865 116.585 114.554 0.276 0.000 2.923 74 T HA 0.173 4.522 4.350 -0.001 0.000 0.311 74 T C -1.550 173.283 174.700 0.221 0.000 1.183 74 T CA -0.669 61.603 62.100 0.286 0.000 1.020 74 T CB 1.341 70.388 68.868 0.297 0.000 1.165 74 T HN 0.343 nan 8.240 nan 0.000 0.482 75 Q N 2.470 122.394 119.800 0.207 0.000 2.296 75 Q HA 0.625 4.964 4.340 -0.001 0.000 0.257 75 Q C -1.407 174.746 176.000 0.256 0.000 0.942 75 Q CA -0.488 55.420 55.803 0.176 0.000 0.939 75 Q CB 1.256 30.073 28.738 0.132 0.000 1.198 75 Q HN 0.529 nan 8.270 nan 0.000 0.429 76 F N 2.294 122.270 119.950 0.044 0.000 2.775 76 F HA 0.082 4.609 4.527 -0.001 0.000 0.339 76 F C -0.814 175.006 175.800 0.034 0.000 1.159 76 F CA -0.500 57.525 58.000 0.041 0.000 1.145 76 F CB 1.021 40.036 39.000 0.026 0.000 1.408 76 F HN 0.553 nan 8.300 nan 0.000 0.597 77 E N 3.380 123.193 120.200 -0.645 0.000 2.360 77 E HA -0.158 4.191 4.350 -0.001 0.000 0.238 77 E C 0.472 176.979 176.600 -0.155 0.000 1.186 77 E CA 1.617 57.750 56.400 -0.445 0.000 0.719 77 E CB -1.342 28.036 29.700 -0.538 0.000 1.236 77 E HN 1.620 nan 8.360 nan 0.000 0.386 78 G N -0.200 108.547 108.800 -0.087 0.000 2.384 78 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.204 78 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.204 78 G C -0.726 174.194 174.900 0.034 0.000 1.237 78 G CA -0.349 44.741 45.100 -0.017 0.000 1.060 78 G HN 0.094 nan 8.290 nan 0.000 0.514 79 N N 1.357 120.085 118.700 0.046 0.000 2.438 79 N HA 0.557 5.297 4.740 -0.001 0.000 0.282 79 N C -0.548 175.018 175.510 0.093 0.000 1.037 79 N CA -0.255 52.838 53.050 0.072 0.000 0.942 79 N CB 1.141 39.660 38.487 0.055 0.000 1.136 79 N HN 0.584 nan 8.380 nan 0.000 0.481 80 N N 0.835 119.615 118.700 0.133 0.000 2.269 80 N HA 0.564 5.304 4.740 -0.001 0.000 0.304 80 N C -0.888 174.737 175.510 0.191 0.000 1.072 80 N CA -0.490 52.657 53.050 0.163 0.000 0.802 80 N CB 2.145 40.747 38.487 0.191 0.000 1.348 80 N HN 0.355 nan 8.380 nan 0.000 0.484 81 I N 2.674 123.351 120.570 0.177 0.000 2.439 81 I HA 0.420 4.589 4.170 -0.001 0.000 0.283 81 I C -1.222 175.015 176.117 0.200 0.000 1.023 81 I CA -0.791 60.589 61.300 0.132 0.000 1.100 81 I CB 0.371 38.416 38.000 0.076 0.000 1.238 81 I HN 0.495 nan 8.210 nan 0.000 0.445 82 F N 4.132 124.130 119.950 0.080 0.000 2.611 82 F HA 0.847 5.373 4.527 -0.001 0.000 0.324 82 F C -0.809 175.090 175.800 0.166 0.000 1.061 82 F CA -0.835 57.210 58.000 0.075 0.000 0.954 82 F CB 1.669 40.648 39.000 -0.035 0.000 1.301 82 F HN 0.421 nan 8.300 nan 0.000 0.482 83 Q N 1.616 121.631 119.800 0.359 0.000 2.386 83 Q HA 0.425 4.764 4.340 -0.001 0.000 0.274 83 Q C -3.139 173.001 176.000 0.234 0.000 1.011 83 Q CA -2.208 53.739 55.803 0.240 0.000 0.867 83 Q CB 3.096 31.920 28.738 0.144 0.000 1.409 83 Q HN 0.438 nan 8.270 nan 0.000 0.395 84 P HA 0.081 nan 4.420 nan 0.000 0.271 84 P C -0.320 176.924 177.300 -0.093 0.000 1.220 84 P CA 0.297 63.218 63.100 -0.297 0.000 0.768 84 P CB 0.601 31.971 31.700 -0.549 0.000 0.848 85 L N 2.192 123.337 121.223 -0.130 0.000 2.357 85 L HA 0.225 4.565 4.340 -0.001 0.000 0.211 85 L C 0.268 177.222 176.870 0.139 0.000 1.075 85 L CA 0.670 55.457 54.840 -0.088 0.000 0.830 85 L CB -0.024 41.699 42.059 -0.560 0.000 0.996 85 L HN 0.340 nan 8.230 nan 0.000 0.467 86 Y N 0.200 120.480 120.300 -0.033 0.000 2.436 86 Y HA 0.580 5.129 4.550 -0.001 0.000 0.327 86 Y C -1.451 174.490 175.900 0.069 0.000 1.138 86 Y CA -1.565 56.569 58.100 0.056 0.000 1.042 86 Y CB 1.219 39.708 38.460 0.048 0.000 1.302 86 Y HN -0.172 nan 8.280 nan 0.000 0.439 87 I N 5.935 126.218 120.570 -0.478 0.000 2.498 87 I HA 0.578 4.748 4.170 -0.001 0.000 0.290 87 I C -0.341 175.504 176.117 -0.453 0.000 1.032 87 I CA -0.625 60.455 61.300 -0.366 0.000 1.073 87 I CB 2.396 40.295 38.000 -0.168 0.000 1.251 87 I HN 0.735 nan 8.210 nan 0.000 0.426 88 T N -0.018 114.386 114.554 -0.250 0.000 2.858 88 T HA 0.329 4.678 4.350 -0.001 0.000 0.285 88 T C 0.755 175.491 174.700 0.060 0.000 1.052 88 T CA -0.622 61.410 62.100 -0.112 0.000 1.009 88 T CB 1.650 70.494 68.868 -0.040 0.000 1.241 88 T HN 0.363 nan 8.240 nan 0.000 0.542 89 S N 0.781 116.528 115.700 0.078 0.000 2.442 89 S HA -0.062 4.407 4.470 -0.001 0.000 0.236 89 S C 1.329 176.022 174.600 0.156 0.000 1.007 89 S CA 1.354 59.619 58.200 0.109 0.000 0.965 89 S CB -0.394 62.841 63.200 0.059 0.000 0.773 89 S HN 0.897 nan 8.310 nan 0.000 0.504 90 D N -0.442 120.064 120.400 0.177 0.000 2.469 90 D HA 0.198 4.837 4.640 -0.001 0.000 0.213 90 D C 0.123 176.643 176.300 0.367 0.000 1.135 90 D CA 0.012 54.124 54.000 0.187 0.000 0.834 90 D CB 0.519 41.386 40.800 0.112 0.000 1.009 90 D HN 0.152 nan 8.370 nan 0.000 0.507 91 K N 0.378 120.983 120.400 0.342 0.000 2.527 91 K HA 0.576 4.895 4.320 -0.001 0.000 0.260 91 K C -1.317 175.258 176.600 -0.041 0.000 0.937 91 K CA -0.623 55.788 56.287 0.208 0.000 0.826 91 K CB 3.009 35.579 32.500 0.117 0.000 1.359 91 K HN -0.098 nan 8.250 nan 0.000 0.434 92 I N 2.687 123.052 120.570 -0.342 0.000 2.447 92 I HA 0.336 4.505 4.170 -0.001 0.000 0.287 92 I C -1.083 174.744 176.117 -0.482 0.000 1.023 92 I CA -0.699 60.274 61.300 -0.545 0.000 1.083 92 I CB 1.017 38.380 38.000 -1.061 0.000 1.245 92 I HN 0.362 nan 8.210 nan 0.000 0.434 93 F N 6.129 125.865 119.950 -0.356 0.000 2.391 93 F HA 0.476 5.003 4.527 -0.001 0.000 0.359 93 F C -0.210 175.354 175.800 -0.393 0.000 1.122 93 F CA -0.263 57.600 58.000 -0.228 0.000 1.120 93 F CB 0.553 39.539 39.000 -0.024 0.000 1.142 93 F HN 0.167 nan 8.300 nan 0.000 0.483 94 F N 0.827 120.722 119.950 -0.093 0.000 2.492 94 F HA 0.503 5.030 4.527 -0.001 0.000 0.327 94 F C 0.466 176.208 175.800 -0.098 0.000 1.079 94 F CA -0.846 57.096 58.000 -0.097 0.000 0.967 94 F CB 2.057 40.997 39.000 -0.101 0.000 1.169 94 F HN 0.219 nan 8.300 nan 0.000 0.472 95 T N 2.483 117.130 114.554 0.155 0.000 2.859 95 T HA 0.372 4.721 4.350 -0.001 0.000 0.281 95 T C -1.021 173.780 174.700 0.169 0.000 1.005 95 T CA -0.535 61.619 62.100 0.090 0.000 1.025 95 T CB 0.621 69.504 68.868 0.025 0.000 0.977 95 T HN 0.731 nan 8.240 nan 0.000 0.458 96 N N 3.119 121.893 118.700 0.123 0.000 2.287 96 N HA 0.344 5.083 4.740 -0.001 0.000 0.289 96 N C -1.554 174.019 175.510 0.105 0.000 1.066 96 N CA -0.639 52.494 53.050 0.139 0.000 0.841 96 N CB 1.543 40.078 38.487 0.081 0.000 1.599 96 N HN 0.528 nan 8.380 nan 0.000 0.476 97 K N 2.225 122.693 120.400 0.113 0.000 2.339 97 K HA 0.272 4.591 4.320 -0.001 0.000 0.264 97 K C -0.470 176.182 176.600 0.087 0.000 0.986 97 K CA -0.769 55.569 56.287 0.086 0.000 0.866 97 K CB 1.703 34.249 32.500 0.076 0.000 1.103 97 K HN 0.472 nan 8.250 nan 0.000 0.441 101 R N 0.077 120.567 120.500 -0.016 0.000 2.237 101 R HA 0.243 4.583 4.340 -0.001 0.000 0.219 101 R C 1.502 177.798 176.300 -0.007 0.000 1.080 101 R CA 2.071 58.164 56.100 -0.013 0.000 0.995 101 R CB -0.562 29.725 30.300 -0.021 0.000 0.875 101 R HN 0.479 nan 8.270 nan 0.000 0.462 102 A N -1.166 121.651 122.820 -0.005 0.000 2.195 102 A HA 0.361 4.681 4.320 -0.001 0.000 0.210 102 A C 1.492 179.077 177.584 0.002 0.000 1.165 102 A CA 0.469 52.505 52.037 -0.001 0.000 0.806 102 A CB -0.091 18.908 19.000 -0.001 0.000 0.847 102 A HN 0.513 nan 8.150 nan 0.000 0.482 103 G N -1.117 107.686 108.800 0.004 0.000 2.176 103 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.232 103 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.232 103 G C 0.181 175.087 174.900 0.011 0.000 0.986 103 G CA 0.244 45.349 45.100 0.008 0.000 0.643 103 G HN 0.749 nan 8.290 nan 0.000 0.522 104 Q N 0.960 120.766 119.800 0.010 0.000 2.297 104 Q HA 0.418 4.757 4.340 -0.001 0.000 0.267 104 Q C -0.162 175.848 176.000 0.017 0.000 1.006 104 Q CA 0.153 55.963 55.803 0.012 0.000 0.896 104 Q CB 0.271 29.015 28.738 0.010 0.000 1.186 104 Q HN 0.563 nan 8.270 nan 0.000 0.392 105 E N 2.677 122.890 120.200 0.020 0.000 2.175 105 E HA 0.309 4.658 4.350 -0.001 0.000 0.278 105 E C -1.118 175.499 176.600 0.029 0.000 0.969 105 E CA -0.409 56.007 56.400 0.027 0.000 0.796 105 E CB 1.824 31.541 29.700 0.028 0.000 1.104 105 E HN 0.472 nan 8.360 nan 0.000 0.395 106 T N 3.099 117.673 114.554 0.034 0.000 2.824 106 T HA 0.337 4.686 4.350 -0.001 0.000 0.282 106 T C -0.299 174.426 174.700 0.042 0.000 0.993 106 T CA -0.952 61.169 62.100 0.034 0.000 0.967 106 T CB 0.898 69.786 68.868 0.033 0.000 0.960 106 T HN 0.300 nan 8.240 nan 0.000 0.441 110 V N 6.197 126.092 119.914 -0.031 0.000 2.487 110 V HA 0.526 4.645 4.120 -0.001 0.000 0.298 110 V C -0.475 175.534 176.094 -0.142 0.000 1.028 110 V CA -0.750 61.466 62.300 -0.140 0.000 0.860 110 V CB 2.163 33.885 31.823 -0.169 0.000 0.991 110 V HN 0.389 nan 8.190 nan 0.000 0.427 111 V N 4.324 124.075 119.914 -0.271 0.000 2.334 111 V HA 0.742 4.861 4.120 -0.001 0.000 0.281 111 V C 0.496 176.405 176.094 -0.308 0.000 1.016 111 V CA -0.457 61.597 62.300 -0.410 0.000 0.832 111 V CB 1.423 32.893 31.823 -0.588 0.000 0.999 111 V HN 0.977 nan 8.190 nan 0.000 0.439 112 A N 3.895 126.569 122.820 -0.244 0.000 2.303 112 A HA 0.971 5.290 4.320 -0.001 0.000 0.317 112 A C 0.406 178.071 177.584 0.135 0.000 1.149 112 A CA 0.169 52.170 52.037 -0.058 0.000 0.822 112 A CB 1.316 20.329 19.000 0.022 0.000 1.131 112 A HN 1.137 nan 8.150 nan 0.000 0.493 113 G N -0.088 108.958 108.800 0.410 0.000 2.682 113 G HA2 0.484 4.443 3.960 -0.001 0.000 0.290 113 G HA3 0.484 4.443 3.960 -0.001 0.000 0.290 113 G C -0.167 175.005 174.900 0.455 0.000 1.425 113 G CA -0.546 44.831 45.100 0.461 0.000 0.807 113 G HN 0.414 nan 8.290 nan 0.000 0.482 114 K N -0.440 120.097 120.400 0.228 0.000 2.486 114 K HA 0.197 4.516 4.320 -0.001 0.000 0.194 114 K C 1.560 178.277 176.600 0.196 0.000 1.033 114 K CA 1.030 57.385 56.287 0.114 0.000 1.004 114 K CB 0.845 33.317 32.500 -0.047 0.000 0.798 114 K HN 1.081 nan 8.250 nan 0.000 0.495 115 G N 0.254 109.142 108.800 0.148 0.000 3.505 115 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.210 115 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.210 115 G C 0.000 174.901 174.900 0.001 0.000 1.047 115 G CA -0.700 44.406 45.100 0.010 0.000 0.884 115 G HN 0.140 nan 8.290 nan 0.000 0.434 116 N N 1.878 120.593 118.700 0.026 0.000 2.453 116 N HA 0.537 5.276 4.740 -0.001 0.000 0.253 116 N C 0.794 176.320 175.510 0.027 0.000 1.252 116 N CA 0.710 53.773 53.050 0.020 0.000 0.917 116 N CB 1.195 39.701 38.487 0.031 0.000 1.117 116 N HN 0.705 nan 8.380 nan 0.000 0.442 117 A N 1.728 124.558 122.820 0.017 0.000 2.366 117 A HA 0.285 4.604 4.320 -0.001 0.000 0.250 117 A C 0.543 178.147 177.584 0.033 0.000 1.099 117 A CA -0.353 51.695 52.037 0.017 0.000 0.794 117 A CB 0.078 19.085 19.000 0.011 0.000 1.056 117 A HN 0.614 nan 8.150 nan 0.000 0.499 118 L N 0.840 122.083 121.223 0.034 0.000 2.439 118 L HA 0.267 4.606 4.340 -0.001 0.000 0.269 118 L C 1.300 178.209 176.870 0.065 0.000 1.179 118 L CA -0.315 54.562 54.840 0.063 0.000 0.828 118 L CB 0.410 42.513 42.059 0.073 0.000 1.106 118 L HN 0.970 nan 8.230 nan 0.000 0.467 119 T N -1.082 113.523 114.554 0.085 0.000 2.788 119 T HA 0.220 4.569 4.350 -0.001 0.000 0.280 119 T C -1.891 172.847 174.700 0.064 0.000 0.984 119 T CA -1.599 60.542 62.100 0.067 0.000 0.972 119 T CB 1.167 70.079 68.868 0.073 0.000 1.039 119 T HN 0.343 nan 8.240 nan 0.000 0.530 120 P HA -0.041 nan 4.420 nan 0.000 0.215 120 P C 1.417 178.737 177.300 0.033 0.000 1.153 120 P CA 1.089 64.209 63.100 0.034 0.000 0.853 120 P CB 0.061 31.774 31.700 0.022 0.000 0.788 121 E N -0.360 119.861 120.200 0.036 0.000 2.106 121 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 121 E C 1.946 178.570 176.600 0.041 0.000 0.984 121 E CA 0.921 57.333 56.400 0.020 0.000 0.806 121 E CB -0.285 29.426 29.700 0.017 0.000 0.750 121 E HN 0.409 nan 8.360 nan 0.000 0.458 122 E N 0.635 120.904 120.200 0.116 0.000 2.106 122 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 122 E C 1.918 178.659 176.600 0.236 0.000 0.984 122 E CA 0.562 57.109 56.400 0.246 0.000 0.806 122 E CB 0.062 29.957 29.700 0.325 0.000 0.750 122 E HN 0.143 nan 8.360 nan 0.000 0.458 123 N N 0.789 119.570 118.700 0.136 0.000 2.166 123 N HA -0.192 4.547 4.740 -0.001 0.000 0.186 123 N C 1.789 177.327 175.510 0.047 0.000 1.019 123 N CA 1.050 54.159 53.050 0.098 0.000 0.856 123 N CB -0.072 38.448 38.487 0.054 0.000 0.993 123 N HN 0.148 nan 8.380 nan 0.000 0.426 124 E N 1.220 121.423 120.200 0.005 0.000 2.072 124 E HA -0.015 4.335 4.350 -0.001 0.000 0.191 124 E C 1.999 178.520 176.600 -0.131 0.000 0.985 124 E CA 0.785 57.151 56.400 -0.057 0.000 0.801 124 E CB -0.313 29.349 29.700 -0.064 0.000 0.750 124 E HN 0.329 nan 8.360 nan 0.000 0.452 125 I N 0.690 121.162 120.570 -0.163 0.000 2.208 125 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 125 I C 2.401 178.370 176.117 -0.246 0.000 1.097 125 I CA 0.742 61.808 61.300 -0.390 0.000 1.363 125 I CB -0.360 37.301 38.000 -0.564 0.000 1.051 125 I HN 0.291 nan 8.210 nan 0.000 0.413 126 L N 0.731 122.029 121.223 0.125 0.000 2.012 126 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 126 L C 2.582 179.493 176.870 0.067 0.000 1.073 126 L CA 2.016 57.037 54.840 0.301 0.000 0.748 126 L CB -0.652 41.596 42.059 0.315 0.000 0.891 126 L HN 0.067 nan 8.230 nan 0.000 0.431 127 V N 0.376 120.247 119.914 -0.071 0.000 2.332 127 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 127 V C 2.725 178.554 176.094 -0.442 0.000 1.055 127 V CA 1.904 64.049 62.300 -0.258 0.000 1.038 127 V CB -0.529 31.158 31.823 -0.226 0.000 0.651 127 V HN 0.551 nan 8.190 nan 0.000 0.450 128 Q N -1.221 118.394 119.800 -0.309 0.000 2.084 128 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 128 Q C 2.191 178.084 176.000 -0.179 0.000 0.978 128 Q CA 1.752 57.395 55.803 -0.267 0.000 0.844 128 Q CB -0.209 28.319 28.738 -0.350 0.000 0.898 128 Q HN 0.586 nan 8.270 nan 0.000 0.426 129 F N 0.465 120.366 119.950 -0.082 0.000 2.146 129 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 129 F C 2.368 178.163 175.800 -0.009 0.000 1.096 129 F CA 0.939 58.926 58.000 -0.021 0.000 1.275 129 F CB -0.959 38.054 39.000 0.023 0.000 1.008 129 F HN 0.056 nan 8.300 nan 0.000 0.480 130 A N -0.356 122.536 122.820 0.119 0.000 1.883 130 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 130 A C 1.975 179.610 177.584 0.086 0.000 1.186 130 A CA 2.124 54.193 52.037 0.053 0.000 0.624 130 A CB -1.412 17.565 19.000 -0.037 0.000 0.822 130 A HN 0.545 nan 8.150 nan 0.000 0.444 131 H N -1.257 117.850 119.070 0.061 0.000 2.319 131 H HA -0.149 4.407 4.556 -0.001 0.000 0.299 131 H C 2.214 177.572 175.328 0.050 0.000 1.092 131 H CA 1.327 57.397 56.048 0.038 0.000 1.302 131 H CB 0.007 29.774 29.762 0.009 0.000 1.373 131 H HN 0.717 nan 8.280 nan 0.000 0.497 132 E N 0.937 121.251 120.200 0.190 0.000 2.118 132 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 132 E C 1.206 177.886 176.600 0.133 0.000 0.992 132 E CA 0.981 57.471 56.400 0.150 0.000 0.804 132 E CB 0.266 30.074 29.700 0.180 0.000 0.741 132 E HN 0.214 nan 8.360 nan 0.000 0.458 133 K N 0.303 120.787 120.400 0.139 0.000 2.374 133 K HA 0.067 4.387 4.320 -0.001 0.000 0.196 133 K C 0.132 176.785 176.600 0.089 0.000 1.023 133 K CA -0.042 56.309 56.287 0.107 0.000 1.103 133 K CB 0.701 33.263 32.500 0.104 0.000 0.848 133 K HN -0.017 nan 8.250 nan 0.000 0.528 134 K N 0.656 121.116 120.400 0.100 0.000 3.161 134 K HA -0.144 4.175 4.320 -0.001 0.000 0.270 134 K C -0.782 175.863 176.600 0.074 0.000 1.115 134 K CA 0.372 56.709 56.287 0.084 0.000 0.789 134 K CB -1.823 30.715 32.500 0.063 0.000 1.256 134 K HN 0.237 nan 8.250 nan 0.000 0.492 135 I N 1.765 122.385 120.570 0.083 0.000 2.355 135 I HA 0.207 4.376 4.170 -0.001 0.000 0.288 135 I C -1.987 174.172 176.117 0.070 0.000 0.999 135 I CA -2.303 59.035 61.300 0.064 0.000 1.163 135 I CB 1.490 39.522 38.000 0.054 0.000 1.316 135 I HN -0.127 nan 8.210 nan 0.000 0.454 136 P HA -0.043 nan 4.420 nan 0.000 0.262 136 P C 1.059 178.389 177.300 0.049 0.000 1.182 136 P CA 0.062 63.198 63.100 0.060 0.000 0.761 136 P CB 0.709 32.433 31.700 0.040 0.000 0.795 137 V N 3.564 123.515 119.914 0.061 0.000 2.568 137 V HA -0.239 3.880 4.120 -0.001 0.000 0.253 137 V C 2.014 178.121 176.094 0.021 0.000 1.072 137 V CA 2.279 64.598 62.300 0.032 0.000 1.084 137 V CB -1.191 30.662 31.823 0.050 0.000 0.676 137 V HN 0.711 nan 8.190 nan 0.000 0.469 138 E N -0.308 119.907 120.200 0.025 0.000 2.511 138 E HA -0.128 4.221 4.350 -0.001 0.000 0.196 138 E C 1.226 177.831 176.600 0.007 0.000 1.066 138 E CA 0.894 57.304 56.400 0.015 0.000 0.871 138 E CB -0.423 29.288 29.700 0.017 0.000 0.863 138 E HN 0.719 nan 8.360 nan 0.000 0.520 139 N N 0.717 119.421 118.700 0.007 0.000 2.268 139 N HA 0.188 4.928 4.740 -0.001 0.000 0.204 139 N C -0.409 175.092 175.510 -0.014 0.000 1.124 139 N CA -0.211 52.838 53.050 -0.002 0.000 0.838 139 N CB 0.439 38.928 38.487 0.004 0.000 0.994 139 N HN 0.164 nan 8.380 nan 0.000 0.489 140 I N 2.302 122.865 120.570 -0.012 0.000 2.337 140 I HA 0.168 4.337 4.170 -0.001 0.000 0.291 140 I C -0.337 175.760 176.117 -0.032 0.000 1.046 140 I CA -0.118 61.169 61.300 -0.023 0.000 1.324 140 I CB 0.716 38.709 38.000 -0.011 0.000 1.409 140 I HN -0.148 nan 8.210 nan 0.000 0.494 141 L N 6.051 127.241 121.223 -0.056 0.000 2.329 141 L HA 0.414 4.753 4.340 -0.001 0.000 0.279 141 L C 0.067 176.896 176.870 -0.069 0.000 1.014 141 L CA -0.804 54.001 54.840 -0.059 0.000 0.814 141 L CB 1.443 43.458 42.059 -0.074 0.000 1.257 141 L HN 0.513 nan 8.230 nan 0.000 0.424 142 N N 3.035 121.709 118.700 -0.044 0.000 2.401 142 N HA 0.167 4.906 4.740 -0.001 0.000 0.255 142 N C 0.428 175.920 175.510 -0.031 0.000 1.110 142 N CA -0.196 52.832 53.050 -0.036 0.000 0.949 142 N CB 0.885 39.362 38.487 -0.017 0.000 1.110 142 N HN 0.485 nan 8.380 nan 0.000 0.490 143 I N 3.090 123.631 120.570 -0.048 0.000 2.867 143 I HA -0.062 4.107 4.170 -0.001 0.000 0.265 143 I C 1.837 178.015 176.117 0.102 0.000 1.162 143 I CA 0.169 61.458 61.300 -0.018 0.000 1.471 143 I CB -0.856 37.043 38.000 -0.168 0.000 1.123 143 I HN 0.439 nan 8.210 nan 0.000 0.440 144 L N 2.042 123.300 121.223 0.058 0.000 2.081 144 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 144 L C 2.534 179.433 176.870 0.048 0.000 1.080 144 L CA 2.029 56.910 54.840 0.069 0.000 0.754 144 L CB -0.833 41.240 42.059 0.024 0.000 0.893 144 L HN 0.221 nan 8.230 nan 0.000 0.433 145 A N -1.919 120.920 122.820 0.033 0.000 2.070 145 A HA -0.149 4.170 4.320 -0.001 0.000 0.220 145 A C 1.945 179.541 177.584 0.020 0.000 1.159 145 A CA 1.822 53.868 52.037 0.015 0.000 0.656 145 A CB -0.917 18.090 19.000 0.010 0.000 0.800 145 A HN 0.580 nan 8.150 nan 0.000 0.453 146 T N -3.548 111.045 114.554 0.065 0.000 3.182 146 T HA 0.189 4.538 4.350 -0.001 0.000 0.277 146 T C -0.089 174.589 174.700 -0.037 0.000 1.013 146 T CA 0.135 62.265 62.100 0.050 0.000 0.900 146 T CB -0.051 68.886 68.868 0.116 0.000 1.098 146 T HN 0.157 nan 8.240 nan 0.000 0.543 147 D N 3.072 123.449 120.400 -0.039 0.000 2.435 147 D HA 0.140 4.780 4.640 -0.001 0.000 0.230 147 D C 1.202 177.337 176.300 -0.275 0.000 1.215 147 D CA 0.060 53.894 54.000 -0.277 0.000 0.947 147 D CB 0.859 41.686 40.800 0.044 0.000 1.048 147 D HN 0.439 nan 8.370 nan 0.000 0.512 148 T N -0.507 113.825 114.554 -0.370 0.000 3.092 148 T HA 0.185 4.535 4.350 -0.001 0.000 0.258 148 T C 0.974 175.501 174.700 -0.289 0.000 1.031 148 T CA -0.404 61.545 62.100 -0.252 0.000 0.925 148 T CB -0.646 68.111 68.868 -0.185 0.000 1.036 148 T HN 0.247 nan 8.240 nan 0.000 0.544 149 c N 2.673 121.022 118.600 -0.419 0.000 2.480 149 c HA 0.545 5.114 4.570 -0.001 0.000 0.358 149 c C -1.839 171.967 174.090 -0.474 0.000 1.309 149 c CA -1.297 54.695 56.329 -0.562 0.000 2.465 149 c CB 0.482 42.393 42.510 -0.999 0.000 2.379 149 c HN 0.369 nan 8.230 nan 0.000 0.642 150 P HA 0.142 nan 4.420 nan 0.000 0.267 150 P C -0.186 177.067 177.300 -0.078 0.000 1.200 150 P CA 0.184 63.162 63.100 -0.203 0.000 0.772 150 P CB 0.299 31.944 31.700 -0.092 0.000 0.855 151 E N 0.000 120.219 120.200 0.032 0.000 2.725 151 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 151 E CA 0.000 56.485 56.400 0.142 0.000 0.976 151 E CB 0.000 29.770 29.700 0.117 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440