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 1joe_1_D DATA FIRST_RESID 9 DATA SEQUENCE VDHTKMNAPA VRIAKTMLTP KGDNITVFDL RFCIPNKEIL SPKGIHTLEH DATA SEQUENCE LFAGFMRDHL NGDSIEIIDI SPMGCRTGFY MSLIGTPNEQ KVSEAWLASM DATA SEQUENCE QDVLGVQDQA SIPELNIYQC GSYTEHSLED AHEIAKNVIA RGIGVNKN 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.086 176.094 -0.013 0.000 1.182 9 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 9 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 10 D N 2.821 123.209 120.400 -0.020 0.000 2.343 10 D HA 0.336 4.976 4.640 -0.000 0.000 0.255 10 D C 0.669 176.945 176.300 -0.041 0.000 1.187 10 D CA 0.426 54.440 54.000 0.022 0.000 0.875 10 D CB 1.172 41.986 40.800 0.024 0.000 1.136 10 D HN 0.687 nan 8.370 nan 0.000 0.469 11 H N 0.461 119.552 119.070 0.034 0.000 2.544 11 H HA 0.034 4.590 4.556 -0.000 0.000 0.269 11 H C 1.294 176.641 175.328 0.033 0.000 0.970 11 H CA 1.081 57.151 56.048 0.037 0.000 1.219 11 H CB 0.432 30.216 29.762 0.036 0.000 1.421 11 H HN 0.332 nan 8.280 nan 0.000 0.555 12 T N -1.914 112.717 114.554 0.128 0.000 3.406 12 T HA 0.247 4.597 4.350 -0.000 0.000 0.244 12 T C 0.770 175.500 174.700 0.049 0.000 0.949 12 T CA -0.119 62.029 62.100 0.079 0.000 0.926 12 T CB -0.092 68.814 68.868 0.065 0.000 1.089 12 T HN 0.231 nan 8.240 nan 0.000 0.604 13 K N -0.427 119.996 120.400 0.038 0.000 2.582 13 K HA 0.285 4.605 4.320 -0.000 0.000 0.191 13 K C -0.167 176.441 176.600 0.013 0.000 1.593 13 K CA -0.212 56.088 56.287 0.021 0.000 1.040 13 K CB 0.526 33.035 32.500 0.014 0.000 1.374 13 K HN 0.341 nan 8.250 nan 0.000 0.608 14 M N 2.036 121.643 119.600 0.013 0.000 2.235 14 M HA 0.178 4.658 4.480 -0.000 0.000 0.351 14 M C -0.227 176.093 176.300 0.034 0.000 1.178 14 M CA -0.032 55.276 55.300 0.013 0.000 1.143 14 M CB 0.585 33.185 32.600 -0.001 0.000 1.530 14 M HN 0.020 nan 8.290 nan 0.000 0.461 15 N N 2.086 120.808 118.700 0.036 0.000 2.509 15 N HA 0.696 5.436 4.740 -0.000 0.000 0.287 15 N C -1.177 174.366 175.510 0.056 0.000 1.121 15 N CA -0.343 52.729 53.050 0.037 0.000 0.977 15 N CB 1.595 40.097 38.487 0.025 0.000 1.167 15 N HN 0.683 nan 8.380 nan 0.000 0.476 16 A N 1.966 124.816 122.820 0.050 0.000 2.540 16 A HA 0.540 4.859 4.320 -0.000 0.000 0.297 16 A C -2.877 174.723 177.584 0.025 0.000 1.056 16 A CA -1.181 50.900 52.037 0.073 0.000 0.700 16 A CB 1.438 20.507 19.000 0.116 0.000 1.280 16 A HN 0.351 nan 8.150 nan 0.000 0.398 17 P HA 0.586 nan 4.420 nan 0.000 0.276 17 P C -0.328 176.944 177.300 -0.047 0.000 1.230 17 P CA 0.074 63.155 63.100 -0.032 0.000 0.776 17 P CB 1.504 33.001 31.700 -0.338 0.000 0.888 18 A N 2.133 125.049 122.820 0.159 0.000 2.612 18 A HA 0.637 4.957 4.320 -0.000 0.000 0.293 18 A C -1.515 176.306 177.584 0.395 0.000 1.075 18 A CA -0.526 51.620 52.037 0.182 0.000 0.680 18 A CB 1.133 20.205 19.000 0.120 0.000 1.279 18 A HN 0.290 nan 8.150 nan 0.000 0.411 19 V N 1.300 121.403 119.914 0.314 0.000 2.555 19 V HA 0.795 4.915 4.120 -0.000 0.000 0.302 19 V C 0.032 176.274 176.094 0.247 0.000 1.038 19 V CA -0.528 61.976 62.300 0.341 0.000 0.887 19 V CB 1.736 33.781 31.823 0.370 0.000 0.991 19 V HN 0.989 nan 8.190 nan 0.000 0.434 20 R N 4.045 124.686 120.500 0.235 0.000 2.574 20 R HA 0.579 4.919 4.340 -0.000 0.000 0.288 20 R C -1.552 174.815 176.300 0.111 0.000 1.004 20 R CA -0.817 55.375 56.100 0.152 0.000 0.895 20 R CB 1.551 31.901 30.300 0.083 0.000 1.191 20 R HN 0.590 nan 8.270 nan 0.000 0.444 21 I N 4.630 125.178 120.570 -0.036 0.000 2.494 21 I HA 0.048 4.218 4.170 -0.000 0.000 0.289 21 I C 1.307 177.326 176.117 -0.163 0.000 1.106 21 I CA 0.464 61.551 61.300 -0.355 0.000 1.369 21 I CB 1.544 39.299 38.000 -0.408 0.000 1.410 21 I HN 0.889 nan 8.210 nan 0.000 0.523 22 A N 7.075 129.835 122.820 -0.100 0.000 1.970 22 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 22 A C 0.839 178.405 177.584 -0.031 0.000 1.170 22 A CA 1.025 53.085 52.037 0.038 0.000 0.645 22 A CB -0.039 19.110 19.000 0.248 0.000 0.816 22 A HN 0.730 nan 8.150 nan 0.000 0.447 23 K N -1.225 119.114 120.400 -0.102 0.000 2.712 23 K HA 0.272 4.591 4.320 -0.000 0.000 0.274 23 K C -1.200 175.329 176.600 -0.117 0.000 1.025 23 K CA -0.036 56.196 56.287 -0.090 0.000 0.904 23 K CB 0.123 32.590 32.500 -0.056 0.000 1.392 23 K HN 0.133 nan 8.250 nan 0.000 0.392 24 T N 0.468 114.968 114.554 -0.090 0.000 2.945 24 T HA 0.762 5.112 4.350 -0.000 0.000 0.286 24 T C 0.071 174.748 174.700 -0.038 0.000 1.025 24 T CA -0.899 61.160 62.100 -0.069 0.000 1.039 24 T CB 1.310 70.142 68.868 -0.059 0.000 1.068 24 T HN 0.607 nan 8.240 nan 0.000 0.497 25 M N 1.261 120.847 119.600 -0.022 0.000 2.575 25 M HA 0.539 5.019 4.480 -0.000 0.000 0.284 25 M C -1.650 174.646 176.300 -0.006 0.000 1.253 25 M CA -0.800 54.491 55.300 -0.014 0.000 0.861 25 M CB 2.820 35.412 32.600 -0.013 0.000 1.733 25 M HN 0.479 nan 8.290 nan 0.000 0.462 26 L N 1.476 122.696 121.223 -0.005 0.000 2.372 26 L HA 0.506 4.846 4.340 -0.000 0.000 0.274 26 L C -0.017 176.852 176.870 -0.002 0.000 0.988 26 L CA -0.680 54.160 54.840 -0.002 0.000 0.833 26 L CB 2.195 44.252 42.059 -0.002 0.000 1.236 26 L HN 0.783 nan 8.230 nan 0.000 0.410 27 T N -0.486 114.068 114.554 0.001 0.000 2.828 27 T HA 0.288 4.637 4.350 -0.000 0.000 0.290 27 T C -1.474 173.226 174.700 0.000 0.000 1.019 27 T CA -1.420 60.680 62.100 0.000 0.000 1.031 27 T CB 1.009 69.878 68.868 0.002 0.000 1.001 27 T HN 0.371 nan 8.240 nan 0.000 0.531 28 P HA -0.106 nan 4.420 nan 0.000 0.216 28 P C 0.677 177.977 177.300 0.001 0.000 1.153 28 P CA 1.335 64.435 63.100 -0.000 0.000 0.858 28 P CB 0.055 31.754 31.700 -0.001 0.000 0.789 29 K N -0.164 120.237 120.400 0.002 0.000 3.041 29 K HA 0.287 4.607 4.320 -0.000 0.000 0.243 29 K C 0.414 177.017 176.600 0.004 0.000 1.167 29 K CA 0.103 56.392 56.287 0.003 0.000 1.235 29 K CB -0.876 31.625 32.500 0.003 0.000 1.205 29 K HN 0.131 nan 8.250 nan 0.000 0.448 30 G N 2.251 111.054 108.800 0.004 0.000 2.386 30 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.295 30 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.295 30 G C -0.708 174.196 174.900 0.007 0.000 0.979 30 G CA 0.258 45.360 45.100 0.005 0.000 1.193 30 G HN 0.403 nan 8.290 nan 0.000 0.508 31 D N -0.336 120.068 120.400 0.007 0.000 2.423 31 D HA 0.534 5.174 4.640 -0.000 0.000 0.235 31 D C -0.067 176.241 176.300 0.012 0.000 1.011 31 D CA -0.668 53.338 54.000 0.011 0.000 0.963 31 D CB 0.806 41.612 40.800 0.010 0.000 1.349 31 D HN 0.085 nan 8.370 nan 0.000 0.508 32 N N 0.778 119.489 118.700 0.018 0.000 2.372 32 N HA 0.397 5.136 4.740 -0.000 0.000 0.285 32 N C -1.100 174.427 175.510 0.027 0.000 1.008 32 N CA -0.430 52.631 53.050 0.019 0.000 0.880 32 N CB 1.477 39.977 38.487 0.022 0.000 1.239 32 N HN 0.232 nan 8.380 nan 0.000 0.484 33 I N 1.125 121.707 120.570 0.021 0.000 2.385 33 I HA 0.365 4.535 4.170 -0.000 0.000 0.294 33 I C 0.457 176.591 176.117 0.029 0.000 0.988 33 I CA -0.329 60.989 61.300 0.030 0.000 1.265 33 I CB 1.433 39.444 38.000 0.019 0.000 1.388 33 I HN 0.239 nan 8.210 nan 0.000 0.480 34 T N 4.632 119.226 114.554 0.066 0.000 2.881 34 T HA 0.632 4.982 4.350 -0.000 0.000 0.290 34 T C -0.498 174.254 174.700 0.087 0.000 1.000 34 T CA -0.585 61.536 62.100 0.034 0.000 0.978 34 T CB 1.803 70.720 68.868 0.081 0.000 0.997 34 T HN 0.249 nan 8.240 nan 0.000 0.443 35 V N 3.512 123.404 119.914 -0.037 0.000 2.547 35 V HA 0.653 4.773 4.120 -0.000 0.000 0.299 35 V C -0.960 175.130 176.094 -0.006 0.000 1.040 35 V CA -0.736 61.619 62.300 0.092 0.000 0.913 35 V CB 1.297 33.159 31.823 0.065 0.000 0.992 35 V HN 0.825 nan 8.190 nan 0.000 0.449 36 F N 1.610 121.654 119.950 0.157 0.000 2.546 36 F HA 0.442 4.968 4.527 -0.001 0.000 0.320 36 F C -0.009 175.864 175.800 0.120 0.000 1.076 36 F CA -0.810 57.268 58.000 0.130 0.000 0.928 36 F CB 1.784 40.828 39.000 0.072 0.000 1.189 36 F HN 0.410 nan 8.300 nan 0.000 0.465 37 D N 3.592 124.099 120.400 0.179 0.000 2.411 37 D HA 0.248 4.888 4.640 -0.000 0.000 0.225 37 D C -0.650 175.638 176.300 -0.020 0.000 1.156 37 D CA -0.123 53.788 54.000 -0.150 0.000 0.874 37 D CB 0.473 41.213 40.800 -0.100 0.000 1.034 37 D HN 0.443 nan 8.370 nan 0.000 0.502 38 L N 3.790 124.965 121.223 -0.080 0.000 2.556 38 L HA 0.376 4.715 4.340 -0.000 0.000 0.245 38 L C 0.660 177.554 176.870 0.039 0.000 1.174 38 L CA -0.954 53.822 54.840 -0.106 0.000 1.117 38 L CB -0.161 41.726 42.059 -0.287 0.000 1.409 38 L HN 0.037 nan 8.230 nan 0.000 0.411 39 R N 0.519 121.114 120.500 0.157 0.000 2.480 39 R HA 0.083 4.423 4.340 -0.000 0.000 0.303 39 R C 0.237 176.850 176.300 0.523 0.000 0.985 39 R CA 0.705 56.969 56.100 0.274 0.000 1.051 39 R CB 0.080 30.489 30.300 0.182 0.000 0.935 39 R HN 0.313 nan 8.270 nan 0.000 0.410 40 F N 1.133 121.235 119.950 0.253 0.000 2.298 40 F HA 0.144 4.671 4.527 -0.000 0.000 0.282 40 F C 0.835 176.762 175.800 0.212 0.000 1.045 40 F CA 0.129 58.338 58.000 0.348 0.000 1.280 40 F CB 0.342 39.513 39.000 0.285 0.000 1.114 40 F HN 0.350 nan 8.300 nan 0.000 0.546 41 C N 1.549 121.054 119.300 0.342 0.000 2.351 41 C HA 0.422 4.882 4.460 -0.000 0.000 0.359 41 C C 0.325 175.406 174.990 0.152 0.000 1.193 41 C CA -1.328 57.810 59.018 0.201 0.000 2.270 41 C CB 0.943 28.774 27.740 0.152 0.000 2.369 41 C HN 0.087 nan 8.230 nan 0.000 0.553 42 I N 3.294 123.931 120.570 0.111 0.000 2.452 42 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 42 I C -2.079 174.094 176.117 0.094 0.000 1.079 42 I CA -1.704 59.653 61.300 0.095 0.000 1.387 42 I CB 0.554 38.597 38.000 0.070 0.000 1.404 42 I HN 0.315 nan 8.210 nan 0.000 0.522 43 P HA 0.045 nan 4.420 nan 0.000 0.260 43 P C 0.064 177.409 177.300 0.075 0.000 1.207 43 P CA 0.452 63.623 63.100 0.120 0.000 0.780 43 P CB 0.117 31.953 31.700 0.226 0.000 0.789 44 N N 1.638 120.365 118.700 0.044 0.000 2.901 44 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 44 N C 0.646 176.174 175.510 0.030 0.000 1.044 44 N CA 0.610 53.675 53.050 0.025 0.000 0.847 44 N CB -0.643 37.854 38.487 0.016 0.000 1.127 44 N HN 0.421 nan 8.380 nan 0.000 0.562 45 K N 1.020 121.444 120.400 0.040 0.000 2.403 45 K HA 0.184 4.504 4.320 -0.000 0.000 0.199 45 K C 0.765 177.388 176.600 0.037 0.000 1.199 45 K CA 1.055 57.364 56.287 0.037 0.000 0.924 45 K CB 0.660 33.185 32.500 0.042 0.000 1.137 45 K HN 0.615 nan 8.250 nan 0.000 0.510 46 E N -0.363 119.865 120.200 0.046 0.000 2.408 46 E HA 0.555 4.905 4.350 -0.000 0.000 0.275 46 E C -0.861 175.767 176.600 0.046 0.000 0.935 46 E CA -0.782 55.647 56.400 0.049 0.000 0.775 46 E CB 2.484 32.223 29.700 0.064 0.000 1.277 46 E HN -0.148 nan 8.360 nan 0.000 0.455 47 I N 0.801 121.394 120.570 0.038 0.000 3.095 47 I HA 0.327 4.497 4.170 -0.000 0.000 0.310 47 I C -1.669 174.462 176.117 0.023 0.000 1.196 47 I CA -1.379 59.934 61.300 0.021 0.000 0.985 47 I CB 2.378 40.379 38.000 0.002 0.000 1.250 47 I HN 0.441 nan 8.210 nan 0.000 0.446 48 L N 3.184 124.405 121.223 -0.004 0.000 2.287 48 L HA 0.348 4.688 4.340 -0.000 0.000 0.287 48 L C 0.218 177.074 176.870 -0.022 0.000 1.022 48 L CA 0.039 54.873 54.840 -0.011 0.000 0.814 48 L CB 1.448 43.465 42.059 -0.071 0.000 1.217 48 L HN 0.589 nan 8.230 nan 0.000 0.420 49 S N 5.304 121.005 115.700 0.002 0.000 2.560 49 S HA 0.189 4.658 4.470 -0.000 0.000 0.284 49 S C -1.704 172.891 174.600 -0.009 0.000 1.327 49 S CA -0.580 57.619 58.200 -0.001 0.000 1.055 49 S CB 0.693 63.902 63.200 0.015 0.000 0.868 49 S HN 0.548 nan 8.310 nan 0.000 0.506 50 P HA -0.134 nan 4.420 nan 0.000 0.213 50 P C 1.278 178.581 177.300 0.005 0.000 1.170 50 P CA 1.647 64.728 63.100 -0.032 0.000 0.902 50 P CB 0.041 31.716 31.700 -0.042 0.000 0.789 51 K N -0.867 119.547 120.400 0.023 0.000 2.026 51 K HA -0.078 4.241 4.320 -0.000 0.000 0.208 51 K C 2.385 179.045 176.600 0.099 0.000 1.048 51 K CA 1.674 58.001 56.287 0.067 0.000 0.929 51 K CB -1.223 31.303 32.500 0.043 0.000 0.713 51 K HN 0.170 nan 8.250 nan 0.000 0.439 52 G N 1.949 110.789 108.800 0.067 0.000 2.491 52 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.218 52 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.218 52 G C 1.503 176.471 174.900 0.114 0.000 1.180 52 G CA 0.849 45.995 45.100 0.078 0.000 0.774 52 G HN 0.273 nan 8.290 nan 0.000 0.562 53 I N -0.558 120.062 120.570 0.082 0.000 2.614 53 I HA -0.081 4.089 4.170 -0.000 0.000 0.258 53 I C 2.337 178.604 176.117 0.249 0.000 1.189 53 I CA 1.116 62.478 61.300 0.103 0.000 1.462 53 I CB -0.121 37.813 38.000 -0.110 0.000 1.092 53 I HN 0.411 nan 8.210 nan 0.000 0.442 54 H N -0.593 118.531 119.070 0.090 0.000 2.363 54 H HA -0.144 4.411 4.556 -0.000 0.000 0.301 54 H C 2.045 177.537 175.328 0.273 0.000 1.074 54 H CA 1.610 57.732 56.048 0.123 0.000 1.354 54 H CB 0.315 30.041 29.762 -0.060 0.000 1.397 54 H HN 0.273 nan 8.280 nan 0.000 0.516 55 T N 1.773 116.480 114.554 0.256 0.000 2.701 55 T HA -0.138 4.212 4.350 -0.000 0.000 0.263 55 T C 2.027 176.855 174.700 0.212 0.000 1.040 55 T CA 0.778 62.974 62.100 0.160 0.000 1.147 55 T CB -0.369 68.540 68.868 0.069 0.000 0.865 55 T HN 0.103 nan 8.240 nan 0.000 0.426 56 L N 1.725 123.087 121.223 0.232 0.000 2.021 56 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 56 L C 2.400 179.425 176.870 0.258 0.000 1.074 56 L CA 1.821 56.804 54.840 0.238 0.000 0.760 56 L CB -1.177 41.040 42.059 0.264 0.000 0.889 56 L HN 0.365 nan 8.230 nan 0.000 0.433 57 E N -1.517 118.892 120.200 0.349 0.000 2.070 57 E HA -0.269 4.080 4.350 -0.000 0.000 0.197 57 E C 2.176 178.868 176.600 0.153 0.000 1.004 57 E CA 1.566 58.146 56.400 0.300 0.000 0.805 57 E CB -0.130 29.826 29.700 0.427 0.000 0.744 57 E HN 0.643 nan 8.360 nan 0.000 0.451 58 H N -0.254 118.874 119.070 0.097 0.000 2.357 58 H HA -0.084 4.471 4.556 -0.000 0.000 0.301 58 H C 2.350 177.615 175.328 -0.105 0.000 1.082 58 H CA 1.300 57.351 56.048 0.005 0.000 1.342 58 H CB 0.158 29.919 29.762 -0.002 0.000 1.389 58 H HN 0.208 nan 8.280 nan 0.000 0.511 59 L N -0.582 120.670 121.223 0.049 0.000 2.034 59 L HA -0.130 4.210 4.340 -0.000 0.000 0.203 59 L C 2.498 179.259 176.870 -0.182 0.000 1.074 59 L CA 0.467 55.183 54.840 -0.208 0.000 0.748 59 L CB -0.660 41.497 42.059 0.163 0.000 0.905 59 L HN 0.094 nan 8.230 nan 0.000 0.439 60 F N 1.714 121.658 119.950 -0.010 0.000 2.063 60 F HA -0.350 4.176 4.527 -0.001 0.000 0.298 60 F C 2.483 178.234 175.800 -0.082 0.000 1.105 60 F CA 1.415 59.429 58.000 0.024 0.000 1.215 60 F CB -0.748 38.139 39.000 -0.187 0.000 0.972 60 F HN 0.049 nan 8.300 nan 0.000 0.483 61 A N -0.104 122.617 122.820 -0.165 0.000 1.877 61 A HA -0.035 4.284 4.320 -0.000 0.000 0.216 61 A C 2.593 180.051 177.584 -0.211 0.000 1.186 61 A CA 1.775 53.650 52.037 -0.270 0.000 0.620 61 A CB -1.723 17.146 19.000 -0.218 0.000 0.822 61 A HN 0.507 nan 8.150 nan 0.000 0.443 62 G N -1.076 107.569 108.800 -0.259 0.000 2.440 62 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 62 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 62 G C 1.234 175.987 174.900 -0.245 0.000 1.154 62 G CA 1.315 46.230 45.100 -0.309 0.000 0.767 62 G HN 0.475 nan 8.290 nan 0.000 0.552 63 F N -0.287 119.670 119.950 0.011 0.000 2.473 63 F HA 0.331 4.858 4.527 -0.000 0.000 0.294 63 F C 2.675 178.474 175.800 -0.001 0.000 1.103 63 F CA 0.100 58.090 58.000 -0.016 0.000 1.442 63 F CB -0.289 38.812 39.000 0.169 0.000 1.097 63 F HN -0.043 nan 8.300 nan 0.000 0.547 64 M N 0.151 119.843 119.600 0.155 0.000 2.086 64 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 64 M C 2.269 178.561 176.300 -0.013 0.000 1.067 64 M CA 1.484 56.814 55.300 0.050 0.000 1.116 64 M CB -1.022 31.434 32.600 -0.240 0.000 1.348 64 M HN 0.053 nan 8.290 nan 0.000 0.407 65 R N 0.507 120.964 120.500 -0.071 0.000 2.105 65 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 65 R C 1.661 177.924 176.300 -0.061 0.000 1.135 65 R CA 1.472 57.530 56.100 -0.070 0.000 0.967 65 R CB -0.250 29.999 30.300 -0.085 0.000 0.861 65 R HN 0.357 nan 8.270 nan 0.000 0.442 66 D N -0.579 119.768 120.400 -0.088 0.000 2.120 66 D HA -0.168 4.471 4.640 -0.000 0.000 0.216 66 D C 1.881 178.086 176.300 -0.160 0.000 0.999 66 D CA 1.401 55.291 54.000 -0.183 0.000 0.903 66 D CB -0.681 39.901 40.800 -0.363 0.000 1.104 66 D HN 0.309 nan 8.370 nan 0.000 0.466 67 H N -0.462 118.655 119.070 0.078 0.000 2.390 67 H HA -0.117 4.438 4.556 -0.000 0.000 0.298 67 H C 2.157 177.500 175.328 0.025 0.000 1.106 67 H CA 0.784 56.864 56.048 0.054 0.000 1.297 67 H CB -0.332 29.474 29.762 0.073 0.000 1.375 67 H HN 0.085 nan 8.280 nan 0.000 0.509 68 L N 0.565 121.855 121.223 0.111 0.000 2.298 68 L HA 0.087 4.427 4.340 -0.000 0.000 0.209 68 L C 0.699 177.575 176.870 0.010 0.000 1.084 68 L CA 0.418 55.283 54.840 0.040 0.000 0.816 68 L CB -0.338 41.715 42.059 -0.011 0.000 0.967 68 L HN 0.041 nan 8.230 nan 0.000 0.460 69 N N 0.540 119.239 118.700 -0.001 0.000 2.412 69 N HA 0.218 4.957 4.740 -0.000 0.000 0.258 69 N C 0.059 175.571 175.510 0.003 0.000 1.236 69 N CA 1.012 54.058 53.050 -0.007 0.000 0.882 69 N CB 0.722 39.197 38.487 -0.019 0.000 1.066 69 N HN 0.351 nan 8.380 nan 0.000 0.465 70 G N 1.011 109.815 108.800 0.005 0.000 2.866 70 G HA2 0.154 4.114 3.960 -0.000 0.000 0.289 70 G HA3 0.154 4.114 3.960 -0.000 0.000 0.289 70 G C 0.176 175.082 174.900 0.009 0.000 1.396 70 G CA -0.394 44.712 45.100 0.010 0.000 0.848 70 G HN 0.376 nan 8.290 nan 0.000 0.515 71 D N 0.025 120.432 120.400 0.011 0.000 2.218 71 D HA -0.091 4.548 4.640 -0.000 0.000 0.204 71 D C 2.126 178.434 176.300 0.012 0.000 0.976 71 D CA 1.899 55.905 54.000 0.010 0.000 0.853 71 D CB 0.116 40.922 40.800 0.011 0.000 0.939 71 D HN 0.316 nan 8.370 nan 0.000 0.481 72 S N -0.657 115.053 115.700 0.016 0.000 2.663 72 S HA 0.363 4.833 4.470 -0.000 0.000 0.243 72 S C 0.525 175.140 174.600 0.025 0.000 1.009 72 S CA -0.467 57.745 58.200 0.021 0.000 0.988 72 S CB 0.658 63.872 63.200 0.023 0.000 0.896 72 S HN 0.041 nan 8.310 nan 0.000 0.502 73 I N 1.384 121.965 120.570 0.019 0.000 2.571 73 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 73 I C -0.945 175.177 176.117 0.009 0.000 1.134 73 I CA -0.163 61.149 61.300 0.020 0.000 1.052 73 I CB 2.347 40.357 38.000 0.016 0.000 1.237 73 I HN 0.072 nan 8.210 nan 0.000 0.435 74 E N 6.026 126.233 120.200 0.012 0.000 2.165 74 E HA 0.495 4.844 4.350 -0.000 0.000 0.266 74 E C -0.984 175.615 176.600 -0.001 0.000 0.889 74 E CA -0.932 55.469 56.400 0.002 0.000 0.756 74 E CB 1.577 31.279 29.700 0.004 0.000 1.131 74 E HN 0.393 nan 8.360 nan 0.000 0.411 75 I N 6.193 126.751 120.570 -0.019 0.000 2.505 75 I HA -0.064 4.106 4.170 -0.000 0.000 0.287 75 I C 1.383 177.488 176.117 -0.020 0.000 1.104 75 I CA 0.469 61.751 61.300 -0.029 0.000 1.387 75 I CB 0.356 38.318 38.000 -0.063 0.000 1.404 75 I HN 0.708 nan 8.210 nan 0.000 0.528 76 I N 3.373 123.941 120.570 -0.003 0.000 2.113 76 I HA -0.108 4.061 4.170 -0.000 0.000 0.238 76 I C 0.532 176.639 176.117 -0.016 0.000 1.070 76 I CA 1.262 62.560 61.300 -0.003 0.000 1.332 76 I CB -0.246 37.761 38.000 0.011 0.000 1.044 76 I HN 0.699 nan 8.210 nan 0.000 0.402 77 D N -1.046 119.343 120.400 -0.017 0.000 2.884 77 D HA 0.288 4.928 4.640 -0.000 0.000 0.255 77 D C -1.330 174.951 176.300 -0.032 0.000 1.142 77 D CA -0.527 53.453 54.000 -0.033 0.000 0.726 77 D CB 0.818 41.608 40.800 -0.017 0.000 1.436 77 D HN 0.048 nan 8.370 nan 0.000 0.441 78 I N 1.478 122.004 120.570 -0.074 0.000 2.377 78 I HA 0.564 4.734 4.170 -0.000 0.000 0.293 78 I C -0.063 176.095 176.117 0.069 0.000 0.987 78 I CA -0.796 60.464 61.300 -0.068 0.000 1.185 78 I CB 1.773 39.582 38.000 -0.319 0.000 1.341 78 I HN 0.207 nan 8.210 nan 0.000 0.455 79 S N 6.579 122.397 115.700 0.197 0.000 2.536 79 S HA 0.562 5.032 4.470 -0.000 0.000 0.287 79 S C -2.643 172.122 174.600 0.274 0.000 1.101 79 S CA -1.471 56.863 58.200 0.223 0.000 0.950 79 S CB 2.045 65.320 63.200 0.124 0.000 1.056 79 S HN 0.355 nan 8.310 nan 0.000 0.481 80 P HA 0.167 nan 4.420 nan 0.000 0.271 80 P C -0.850 176.330 177.300 -0.201 0.000 1.216 80 P CA -0.175 62.694 63.100 -0.385 0.000 0.771 80 P CB 0.262 31.771 31.700 -0.319 0.000 0.864 81 M N 1.628 121.082 119.600 -0.244 0.000 2.288 81 M HA 0.336 4.816 4.480 -0.000 0.000 0.334 81 M C 1.950 178.192 176.300 -0.097 0.000 1.150 81 M CA -0.272 54.994 55.300 -0.057 0.000 1.118 81 M CB 0.403 33.024 32.600 0.035 0.000 1.501 81 M HN 0.342 nan 8.290 nan 0.000 0.462 82 G N 0.571 109.344 108.800 -0.044 0.000 2.450 82 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 82 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 82 G C 1.347 176.212 174.900 -0.059 0.000 1.130 82 G CA 1.181 46.248 45.100 -0.055 0.000 0.760 82 G HN 0.986 nan 8.290 nan 0.000 0.557 83 C N -1.291 117.983 119.300 -0.044 0.000 2.472 83 C HA 0.382 4.842 4.460 -0.000 0.000 0.278 83 C C 1.523 176.476 174.990 -0.062 0.000 1.447 83 C CA -0.336 58.655 59.018 -0.044 0.000 1.773 83 C CB -0.749 26.974 27.740 -0.029 0.000 1.793 83 C HN 0.535 nan 8.230 nan 0.000 0.544 84 R N 0.421 120.858 120.500 -0.106 0.000 3.531 84 R HA -0.151 4.189 4.340 -0.000 0.000 0.280 84 R C 0.592 176.820 176.300 -0.121 0.000 1.130 84 R CA 1.129 57.135 56.100 -0.156 0.000 0.757 84 R CB -2.943 27.288 30.300 -0.115 0.000 1.218 84 R HN 0.887 nan 8.270 nan 0.000 0.454 85 T N -3.092 111.411 114.554 -0.086 0.000 3.129 85 T HA 0.488 4.838 4.350 -0.000 0.000 0.267 85 T C 0.768 175.483 174.700 0.025 0.000 1.018 85 T CA 0.352 62.455 62.100 0.006 0.000 0.903 85 T CB 1.455 70.364 68.868 0.069 0.000 1.067 85 T HN 0.741 nan 8.240 nan 0.000 0.549 86 G N 0.650 109.335 108.800 -0.192 0.000 2.352 86 G HA2 0.406 4.366 3.960 -0.000 0.000 0.283 86 G HA3 0.406 4.366 3.960 -0.000 0.000 0.283 86 G C -2.091 172.566 174.900 -0.405 0.000 1.308 86 G CA -1.042 43.949 45.100 -0.182 0.000 0.892 86 G HN 0.171 nan 8.290 nan 0.000 0.504 87 F N -0.691 119.166 119.950 -0.156 0.000 2.577 87 F HA 0.730 5.257 4.527 -0.000 0.000 0.318 87 F C -0.596 175.103 175.800 -0.168 0.000 1.065 87 F CA -0.994 56.942 58.000 -0.108 0.000 0.929 87 F CB 1.916 40.891 39.000 -0.042 0.000 1.237 87 F HN 0.438 nan 8.300 nan 0.000 0.468 88 Y N 2.647 123.055 120.300 0.181 0.000 2.330 88 Y HA 0.515 5.065 4.550 -0.000 0.000 0.336 88 Y C 0.148 176.103 175.900 0.092 0.000 1.036 88 Y CA -0.761 57.413 58.100 0.123 0.000 1.125 88 Y CB 1.758 40.266 38.460 0.081 0.000 1.194 88 Y HN 0.520 nan 8.280 nan 0.000 0.469 89 M N 3.491 123.241 119.600 0.250 0.000 2.181 89 M HA 0.589 5.069 4.480 -0.000 0.000 0.323 89 M C -1.522 174.915 176.300 0.228 0.000 1.004 89 M CA -0.270 55.115 55.300 0.142 0.000 0.941 89 M CB 1.075 33.671 32.600 -0.006 0.000 1.579 89 M HN 0.503 nan 8.290 nan 0.000 0.427 90 S N 5.934 121.722 115.700 0.148 0.000 2.541 90 S HA 0.828 5.298 4.470 -0.000 0.000 0.283 90 S C -0.716 173.947 174.600 0.105 0.000 1.196 90 S CA -0.842 57.437 58.200 0.132 0.000 1.062 90 S CB 1.301 64.543 63.200 0.070 0.000 1.009 90 S HN 0.701 nan 8.310 nan 0.000 0.502 91 L N -0.640 120.659 121.223 0.125 0.000 2.466 91 L HA 0.664 5.004 4.340 -0.000 0.000 0.258 91 L C -1.050 175.866 176.870 0.077 0.000 0.973 91 L CA -0.814 54.080 54.840 0.089 0.000 0.826 91 L CB 0.824 42.944 42.059 0.101 0.000 1.372 91 L HN 0.547 nan 8.230 nan 0.000 0.409 92 I N 2.463 123.061 120.570 0.047 0.000 2.294 92 I HA 0.715 4.885 4.170 -0.000 0.000 0.295 92 I C 0.844 176.989 176.117 0.047 0.000 1.098 92 I CA 0.301 61.626 61.300 0.041 0.000 1.277 92 I CB -0.119 37.896 38.000 0.024 0.000 1.434 92 I HN 1.032 nan 8.210 nan 0.000 0.498 93 G N 3.832 112.670 108.800 0.064 0.000 2.352 93 G HA2 0.123 4.083 3.960 -0.000 0.000 0.283 93 G HA3 0.123 4.083 3.960 -0.000 0.000 0.283 93 G C -0.609 174.353 174.900 0.104 0.000 1.308 93 G CA -0.373 44.769 45.100 0.069 0.000 0.892 93 G HN 0.341 nan 8.290 nan 0.000 0.504 94 T N 1.968 116.588 114.554 0.111 0.000 3.905 94 T HA 0.529 4.879 4.350 -0.000 0.000 0.227 94 T C -2.025 172.774 174.700 0.165 0.000 1.055 94 T CA 0.072 62.260 62.100 0.147 0.000 1.607 94 T CB 0.205 69.126 68.868 0.089 0.000 0.781 94 T HN 0.626 nan 8.240 nan 0.000 0.639 95 P HA 0.317 nan 4.420 nan 0.000 0.282 95 P C -0.283 177.147 177.300 0.218 0.000 1.286 95 P CA -0.261 62.920 63.100 0.137 0.000 0.777 95 P CB 0.576 32.304 31.700 0.046 0.000 1.184 96 N N -1.273 117.520 118.700 0.156 0.000 2.518 96 N HA 0.096 4.836 4.740 -0.000 0.000 0.284 96 N C 0.686 176.325 175.510 0.215 0.000 1.230 96 N CA -0.569 52.593 53.050 0.186 0.000 0.941 96 N CB 0.081 38.635 38.487 0.112 0.000 1.219 96 N HN 0.192 nan 8.380 nan 0.000 0.560 97 E N -0.358 119.979 120.200 0.229 0.000 2.097 97 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 97 E C 1.558 178.234 176.600 0.126 0.000 1.000 97 E CA 1.623 58.155 56.400 0.220 0.000 0.804 97 E CB -0.158 29.648 29.700 0.177 0.000 0.740 97 E HN 0.730 nan 8.360 nan 0.000 0.454 98 Q N 0.738 120.590 119.800 0.087 0.000 2.030 98 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 98 Q C 1.986 178.009 176.000 0.038 0.000 0.986 98 Q CA 1.677 57.511 55.803 0.051 0.000 0.843 98 Q CB -0.068 28.692 28.738 0.037 0.000 0.904 98 Q HN 0.066 nan 8.270 nan 0.000 0.420 99 K N -0.762 119.659 120.400 0.036 0.000 2.442 99 K HA -0.102 4.218 4.320 -0.000 0.000 0.199 99 K C 1.492 178.086 176.600 -0.009 0.000 1.044 99 K CA 0.741 57.037 56.287 0.015 0.000 0.941 99 K CB 0.258 32.769 32.500 0.017 0.000 0.759 99 K HN 0.091 nan 8.250 nan 0.000 0.472 100 V N -0.834 119.069 119.914 -0.018 0.000 2.788 100 V HA -0.097 4.023 4.120 -0.000 0.000 0.241 100 V C 1.706 177.873 176.094 0.121 0.000 1.083 100 V CA 1.243 63.515 62.300 -0.047 0.000 1.103 100 V CB 0.629 32.305 31.823 -0.245 0.000 0.800 100 V HN 0.276 nan 8.190 nan 0.000 0.476 101 S N 0.292 116.075 115.700 0.139 0.000 2.370 101 S HA -0.239 4.230 4.470 -0.000 0.000 0.226 101 S C 1.755 176.389 174.600 0.057 0.000 1.033 101 S CA 1.631 59.915 58.200 0.140 0.000 1.011 101 S CB -0.362 62.852 63.200 0.024 0.000 0.852 101 S HN 0.658 nan 8.310 nan 0.000 0.457 102 E N 1.687 121.901 120.200 0.022 0.000 2.118 102 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 102 E C 2.396 178.991 176.600 -0.009 0.000 0.992 102 E CA 1.202 57.592 56.400 -0.017 0.000 0.804 102 E CB -0.336 29.355 29.700 -0.014 0.000 0.741 102 E HN 0.605 nan 8.360 nan 0.000 0.458 103 A N 1.245 124.101 122.820 0.061 0.000 1.897 103 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 103 A C 1.872 179.588 177.584 0.221 0.000 1.181 103 A CA 1.033 53.133 52.037 0.104 0.000 0.620 103 A CB -0.860 18.221 19.000 0.136 0.000 0.821 103 A HN 0.457 nan 8.150 nan 0.000 0.443 104 W N 0.949 122.298 121.300 0.080 0.000 2.335 104 W HA -0.167 4.492 4.660 -0.000 0.000 0.311 104 W C 1.679 178.216 176.519 0.031 0.000 1.213 104 W CA 1.568 59.029 57.345 0.193 0.000 1.274 104 W CB -1.028 28.537 29.460 0.176 0.000 1.148 104 W HN 0.301 nan 8.180 nan 0.000 0.498 105 L N 2.064 123.272 121.223 -0.024 0.000 1.971 105 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 105 L C 2.628 179.421 176.870 -0.129 0.000 1.072 105 L CA 3.674 58.399 54.840 -0.192 0.000 0.758 105 L CB -1.630 40.304 42.059 -0.209 0.000 0.889 105 L HN 0.051 nan 8.230 nan 0.000 0.433 106 A N -1.007 121.707 122.820 -0.177 0.000 1.870 106 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 106 A C 2.374 179.807 177.584 -0.251 0.000 1.224 106 A CA 2.869 54.692 52.037 -0.355 0.000 0.650 106 A CB -1.463 17.061 19.000 -0.793 0.000 0.836 106 A HN 0.608 nan 8.150 nan 0.000 0.454 107 S N -0.464 115.222 115.700 -0.024 0.000 2.380 107 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 107 S C 1.996 176.670 174.600 0.123 0.000 1.043 107 S CA 1.895 60.247 58.200 0.254 0.000 1.038 107 S CB -0.435 63.170 63.200 0.674 0.000 0.872 107 S HN 0.509 nan 8.310 nan 0.000 0.456 108 M N 1.063 120.726 119.600 0.105 0.000 2.149 108 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 108 M C 2.091 178.368 176.300 -0.039 0.000 1.064 108 M CA 1.281 56.601 55.300 0.033 0.000 1.102 108 M CB -1.383 31.179 32.600 -0.064 0.000 1.369 108 M HN 0.267 nan 8.290 nan 0.000 0.408 109 Q N 0.584 120.324 119.800 -0.100 0.000 2.084 109 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 109 Q C 1.673 177.576 176.000 -0.162 0.000 0.978 109 Q CA 1.521 57.247 55.803 -0.127 0.000 0.844 109 Q CB -0.795 27.857 28.738 -0.144 0.000 0.898 109 Q HN 0.500 nan 8.270 nan 0.000 0.426 110 D N -0.014 120.217 120.400 -0.281 0.000 2.084 110 D HA -0.094 4.545 4.640 -0.000 0.000 0.196 110 D C 2.043 178.135 176.300 -0.347 0.000 0.985 110 D CA 0.774 54.415 54.000 -0.599 0.000 0.826 110 D CB -0.147 39.700 40.800 -1.589 0.000 0.978 110 D HN -0.019 nan 8.370 nan 0.000 0.456 111 V N 0.759 120.650 119.914 -0.038 0.000 2.380 111 V HA -0.220 3.899 4.120 -0.000 0.000 0.251 111 V C 2.228 178.488 176.094 0.277 0.000 1.063 111 V CA 1.047 63.542 62.300 0.326 0.000 1.055 111 V CB -0.266 31.775 31.823 0.364 0.000 0.657 111 V HN 0.243 nan 8.190 nan 0.000 0.455 112 L N 0.586 121.853 121.223 0.074 0.000 2.083 112 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 112 L C 2.633 179.446 176.870 -0.096 0.000 1.083 112 L CA 2.286 57.045 54.840 -0.133 0.000 0.752 112 L CB -2.016 39.953 42.059 -0.149 0.000 0.899 112 L HN 0.402 nan 8.230 nan 0.000 0.433 113 G N -1.003 107.776 108.800 -0.034 0.000 2.479 113 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.220 113 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.220 113 G C 0.736 175.686 174.900 0.083 0.000 1.115 113 G CA 0.161 45.257 45.100 -0.007 0.000 0.757 113 G HN 0.214 nan 8.290 nan 0.000 0.560 114 V N 1.307 121.336 119.914 0.191 0.000 2.389 114 V HA 0.151 4.271 4.120 -0.000 0.000 0.264 114 V C 0.919 177.184 176.094 0.285 0.000 1.049 114 V CA -0.348 62.101 62.300 0.248 0.000 0.932 114 V CB 1.386 33.394 31.823 0.307 0.000 1.011 114 V HN 0.173 nan 8.190 nan 0.000 0.475 115 Q N 2.792 122.699 119.800 0.178 0.000 2.019 115 Q HA 0.058 4.398 4.340 -0.000 0.000 0.195 115 Q C 0.577 176.675 176.000 0.162 0.000 0.981 115 Q CA 1.120 57.027 55.803 0.173 0.000 0.832 115 Q CB 0.138 28.929 28.738 0.089 0.000 0.902 115 Q HN 0.948 nan 8.270 nan 0.000 0.461 116 D N -0.279 120.173 120.400 0.087 0.000 2.163 116 D HA 0.097 4.737 4.640 -0.000 0.000 0.248 116 D C 0.457 176.762 176.300 0.008 0.000 1.035 116 D CA -0.351 53.675 54.000 0.043 0.000 0.872 116 D CB 1.197 42.016 40.800 0.031 0.000 1.183 116 D HN 0.024 nan 8.370 nan 0.000 0.445 117 Q N 0.834 120.617 119.800 -0.028 0.000 2.248 117 Q HA -0.188 4.152 4.340 -0.000 0.000 0.208 117 Q C 1.974 177.934 176.000 -0.067 0.000 0.984 117 Q CA 1.748 57.505 55.803 -0.078 0.000 0.875 117 Q CB -0.141 28.536 28.738 -0.102 0.000 0.910 117 Q HN 0.734 nan 8.270 nan 0.000 0.433 118 A N 1.096 123.897 122.820 -0.031 0.000 1.986 118 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 118 A C 2.000 179.577 177.584 -0.012 0.000 1.171 118 A CA 1.663 53.690 52.037 -0.018 0.000 0.640 118 A CB -0.489 18.510 19.000 -0.001 0.000 0.811 118 A HN 0.413 nan 8.150 nan 0.000 0.451 119 S N -0.740 114.960 115.700 -0.000 0.000 2.840 119 S HA 0.410 4.880 4.470 -0.000 0.000 0.235 119 S C 0.095 174.699 174.600 0.007 0.000 0.968 119 S CA -0.239 57.972 58.200 0.018 0.000 1.026 119 S CB -0.840 62.388 63.200 0.047 0.000 0.788 119 S HN 0.362 nan 8.310 nan 0.000 0.487 120 I N 0.973 121.524 120.570 -0.032 0.000 2.583 120 I HA 0.308 4.478 4.170 -0.000 0.000 0.276 120 I C -2.158 173.917 176.117 -0.070 0.000 1.089 120 I CA -2.233 59.028 61.300 -0.066 0.000 1.103 120 I CB 2.025 39.938 38.000 -0.146 0.000 1.209 120 I HN -0.007 nan 8.210 nan 0.000 0.484 121 P HA -0.248 nan 4.420 nan 0.000 0.208 121 P C 1.398 178.690 177.300 -0.014 0.000 1.180 121 P CA 1.405 64.497 63.100 -0.012 0.000 0.935 121 P CB 0.052 31.755 31.700 0.005 0.000 0.785 122 E N 0.485 120.690 120.200 0.009 0.000 2.492 122 E HA -0.169 4.181 4.350 -0.000 0.000 0.204 122 E C 0.426 177.028 176.600 0.004 0.000 1.073 122 E CA 0.647 57.072 56.400 0.042 0.000 0.887 122 E CB -1.077 28.701 29.700 0.130 0.000 0.813 122 E HN 0.292 nan 8.360 nan 0.000 0.562 123 L N 2.968 124.136 121.223 -0.092 0.000 2.449 123 L HA 0.022 4.362 4.340 -0.000 0.000 0.266 123 L C -0.016 176.870 176.870 0.026 0.000 1.321 123 L CA 0.541 55.313 54.840 -0.112 0.000 1.194 123 L CB -1.701 40.200 42.059 -0.264 0.000 1.384 123 L HN 0.307 nan 8.230 nan 0.000 0.438 124 N N 0.058 118.752 118.700 -0.011 0.000 3.373 124 N HA 0.162 4.902 4.740 -0.000 0.000 0.275 124 N C 0.628 175.861 175.510 -0.462 0.000 1.489 124 N CA -0.834 52.001 53.050 -0.358 0.000 0.872 124 N CB 0.439 38.825 38.487 -0.168 0.000 1.555 124 N HN 0.049 nan 8.380 nan 0.000 0.500 125 I N -3.257 116.868 120.570 -0.742 0.000 2.353 125 I HA -0.030 4.140 4.170 -0.000 0.000 0.248 125 I C 0.716 176.540 176.117 -0.488 0.000 1.119 125 I CA 1.050 61.948 61.300 -0.670 0.000 1.417 125 I CB -0.578 36.880 38.000 -0.903 0.000 1.078 125 I HN 0.422 nan 8.210 nan 0.000 0.421 126 Y N 0.768 121.006 120.300 -0.103 0.000 2.529 126 Y HA 0.159 4.709 4.550 -0.000 0.000 0.290 126 Y C 2.150 178.040 175.900 -0.015 0.000 1.177 126 Y CA 0.246 58.318 58.100 -0.047 0.000 1.305 126 Y CB -0.149 38.283 38.460 -0.048 0.000 1.047 126 Y HN 0.302 nan 8.280 nan 0.000 0.522 127 Q N -2.272 117.578 119.800 0.082 0.000 1.977 127 Q HA 0.234 4.574 4.340 -0.000 0.000 0.214 127 Q C -0.792 175.290 176.000 0.137 0.000 0.740 127 Q CA 0.010 55.876 55.803 0.105 0.000 0.893 127 Q CB 0.981 29.782 28.738 0.105 0.000 1.203 127 Q HN 0.313 nan 8.270 nan 0.000 0.436 128 C N -1.071 118.302 119.300 0.122 0.000 2.626 128 C HA 0.715 5.175 4.460 -0.000 0.000 0.310 128 C C 1.668 176.778 174.990 0.201 0.000 1.191 128 C CA -0.208 58.948 59.018 0.230 0.000 1.517 128 C CB 1.338 29.275 27.740 0.328 0.000 2.102 128 C HN 0.648 nan 8.230 nan 0.000 0.479 129 G N 1.361 110.286 108.800 0.209 0.000 2.464 129 G HA2 0.106 4.066 3.960 -0.000 0.000 0.217 129 G HA3 0.106 4.066 3.960 -0.000 0.000 0.217 129 G C 0.661 175.646 174.900 0.142 0.000 1.138 129 G CA 0.685 45.868 45.100 0.138 0.000 0.793 129 G HN 0.738 nan 8.290 nan 0.000 0.539 130 S N -0.520 115.294 115.700 0.189 0.000 2.605 130 S HA 0.211 4.680 4.470 -0.000 0.000 0.142 130 S C 0.485 175.156 174.600 0.119 0.000 1.452 130 S CA -0.718 57.554 58.200 0.121 0.000 1.240 130 S CB -0.201 63.004 63.200 0.008 0.000 1.538 130 S HN 0.476 nan 8.310 nan 0.000 0.394 131 Y N 0.672 121.050 120.300 0.130 0.000 2.556 131 Y HA -0.044 4.506 4.550 -0.000 0.000 0.290 131 Y C 1.666 177.727 175.900 0.267 0.000 1.149 131 Y CA 1.390 59.649 58.100 0.264 0.000 1.329 131 Y CB -1.226 37.305 38.460 0.119 0.000 0.975 131 Y HN 0.421 nan 8.280 nan 0.000 0.561 132 T N -3.249 111.021 114.554 -0.473 0.000 3.206 132 T HA 0.189 4.539 4.350 -0.000 0.000 0.253 132 T C 0.290 174.939 174.700 -0.085 0.000 1.042 132 T CA -0.041 61.889 62.100 -0.284 0.000 0.931 132 T CB -0.132 68.475 68.868 -0.435 0.000 1.029 132 T HN 0.199 nan 8.240 nan 0.000 0.564 133 E N 2.132 122.268 120.200 -0.107 0.000 2.663 133 E HA 0.220 4.570 4.350 -0.000 0.000 0.240 133 E C -0.418 176.108 176.600 -0.124 0.000 1.227 133 E CA -0.632 55.717 56.400 -0.084 0.000 1.528 133 E CB -0.255 29.409 29.700 -0.061 0.000 1.472 133 E HN 0.696 nan 8.360 nan 0.000 0.433 134 H N -1.523 117.536 119.070 -0.018 0.000 2.907 134 H HA 0.569 5.124 4.556 -0.000 0.000 0.361 134 H C -0.814 174.483 175.328 -0.053 0.000 1.194 134 H CA -1.303 54.702 56.048 -0.073 0.000 1.152 134 H CB 2.025 31.632 29.762 -0.260 0.000 1.867 134 H HN 0.037 nan 8.280 nan 0.000 0.561 135 S N 1.742 117.498 115.700 0.093 0.000 2.461 135 S HA 0.123 4.593 4.470 -0.000 0.000 0.216 135 S C 0.811 175.395 174.600 -0.026 0.000 1.201 135 S CA -0.671 57.544 58.200 0.026 0.000 1.171 135 S CB 0.283 63.500 63.200 0.029 0.000 1.169 135 S HN 0.641 nan 8.310 nan 0.000 0.456 136 L N 3.139 124.311 121.223 -0.086 0.000 2.043 136 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 136 L C 2.095 178.787 176.870 -0.297 0.000 1.075 136 L CA 1.938 56.644 54.840 -0.223 0.000 0.752 136 L CB -0.166 41.757 42.059 -0.226 0.000 0.891 136 L HN 0.665 nan 8.230 nan 0.000 0.432 137 E N -0.103 120.028 120.200 -0.115 0.000 2.058 137 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 137 E C 1.771 178.387 176.600 0.026 0.000 0.997 137 E CA 1.716 58.111 56.400 -0.010 0.000 0.801 137 E CB -0.148 29.571 29.700 0.031 0.000 0.746 137 E HN 0.430 nan 8.360 nan 0.000 0.450 138 D N -0.426 119.983 120.400 0.014 0.000 2.117 138 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 138 D C 1.764 178.109 176.300 0.075 0.000 0.987 138 D CA 1.408 55.438 54.000 0.049 0.000 0.829 138 D CB -0.212 40.615 40.800 0.045 0.000 0.961 138 D HN 0.219 nan 8.370 nan 0.000 0.460 139 A N -0.776 122.066 122.820 0.037 0.000 2.019 139 A HA -0.188 4.131 4.320 -0.000 0.000 0.219 139 A C 1.807 179.495 177.584 0.173 0.000 1.164 139 A CA 1.415 53.500 52.037 0.081 0.000 0.644 139 A CB -0.705 18.306 19.000 0.018 0.000 0.805 139 A HN 0.432 nan 8.150 nan 0.000 0.449 140 H N -1.175 117.950 119.070 0.091 0.000 2.355 140 H HA -0.051 4.505 4.556 -0.000 0.000 0.303 140 H C 2.222 177.589 175.328 0.065 0.000 1.061 140 H CA 0.861 56.953 56.048 0.073 0.000 1.368 140 H CB 0.100 29.895 29.762 0.056 0.000 1.412 140 H HN 0.691 nan 8.280 nan 0.000 0.523 141 E N 1.694 122.012 120.200 0.197 0.000 2.204 141 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 141 E C 1.831 178.505 176.600 0.122 0.000 0.990 141 E CA 1.068 57.543 56.400 0.125 0.000 0.821 141 E CB -0.066 29.692 29.700 0.097 0.000 0.750 141 E HN 0.537 nan 8.360 nan 0.000 0.477 142 I N 1.219 121.883 120.570 0.157 0.000 2.500 142 I HA -0.133 4.037 4.170 -0.000 0.000 0.252 142 I C 2.673 178.904 176.117 0.191 0.000 1.142 142 I CA 0.840 62.257 61.300 0.195 0.000 1.451 142 I CB -0.242 37.906 38.000 0.247 0.000 1.093 142 I HN 0.133 nan 8.210 nan 0.000 0.430 143 A N 0.799 123.723 122.820 0.173 0.000 1.969 143 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 143 A C 2.319 179.923 177.584 0.034 0.000 1.169 143 A CA 1.365 53.469 52.037 0.113 0.000 0.635 143 A CB -0.326 18.755 19.000 0.134 0.000 0.810 143 A HN 0.270 nan 8.150 nan 0.000 0.445 144 K N -0.212 120.212 120.400 0.041 0.000 1.985 144 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 144 K C 2.118 178.708 176.600 -0.016 0.000 1.047 144 K CA 1.318 57.606 56.287 0.001 0.000 0.932 144 K CB -0.393 32.115 32.500 0.013 0.000 0.716 144 K HN 0.529 nan 8.250 nan 0.000 0.439 145 N N 1.551 120.257 118.700 0.011 0.000 2.103 145 N HA -0.224 4.515 4.740 -0.000 0.000 0.200 145 N C 1.660 177.139 175.510 -0.052 0.000 1.016 145 N CA 2.254 55.307 53.050 0.005 0.000 0.890 145 N CB -0.705 37.817 38.487 0.058 0.000 1.075 145 N HN -0.009 nan 8.380 nan 0.000 0.506 146 V N 0.828 120.689 119.914 -0.090 0.000 2.358 146 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 146 V C 2.569 178.503 176.094 -0.266 0.000 1.047 146 V CA 1.258 63.415 62.300 -0.239 0.000 1.035 146 V CB -0.369 31.211 31.823 -0.405 0.000 0.658 146 V HN 0.314 nan 8.190 nan 0.000 0.452 147 I N -0.111 120.340 120.570 -0.198 0.000 2.076 147 I HA -0.281 3.889 4.170 -0.000 0.000 0.237 147 I C 2.632 178.663 176.117 -0.145 0.000 1.059 147 I CA 1.609 62.801 61.300 -0.179 0.000 1.317 147 I CB -0.576 37.347 38.000 -0.128 0.000 1.037 147 I HN 0.324 nan 8.210 nan 0.000 0.398 148 A N 0.856 123.614 122.820 -0.104 0.000 1.849 148 A HA -0.309 4.011 4.320 -0.000 0.000 0.216 148 A C 2.294 179.822 177.584 -0.094 0.000 1.225 148 A CA 2.276 54.264 52.037 -0.082 0.000 0.653 148 A CB -1.073 17.894 19.000 -0.056 0.000 0.844 148 A HN 0.327 nan 8.150 nan 0.000 0.453 149 R N -0.897 119.548 120.500 -0.091 0.000 2.178 149 R HA -0.011 4.328 4.340 -0.000 0.000 0.257 149 R C 1.211 177.436 176.300 -0.126 0.000 1.163 149 R CA 0.903 56.947 56.100 -0.092 0.000 0.981 149 R CB -0.830 29.419 30.300 -0.084 0.000 0.878 149 R HN 1.189 nan 8.270 nan 0.000 0.454 150 G N -0.258 108.433 108.800 -0.182 0.000 2.730 150 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 150 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 150 G C -0.711 174.016 174.900 -0.289 0.000 1.343 150 G CA -0.647 44.323 45.100 -0.217 0.000 0.826 150 G HN 0.166 nan 8.290 nan 0.000 0.582 151 I N 2.037 122.407 120.570 -0.332 0.000 2.411 151 I HA 0.596 4.765 4.170 -0.000 0.000 0.284 151 I C 1.153 177.151 176.117 -0.197 0.000 1.012 151 I CA -0.000 61.067 61.300 -0.388 0.000 1.119 151 I CB 1.471 39.040 38.000 -0.719 0.000 1.261 151 I HN 0.902 nan 8.210 nan 0.000 0.448 152 G N 4.558 113.293 108.800 -0.109 0.000 2.695 152 G HA2 0.653 4.612 3.960 -0.000 0.000 0.213 152 G HA3 0.653 4.612 3.960 -0.000 0.000 0.213 152 G C -0.831 174.080 174.900 0.018 0.000 1.406 152 G CA -0.352 44.724 45.100 -0.040 0.000 1.049 152 G HN 0.338 nan 8.290 nan 0.000 0.573 153 V N -0.410 119.526 119.914 0.037 0.000 3.074 153 V HA 0.584 4.704 4.120 -0.000 0.000 0.314 153 V C -1.251 174.880 176.094 0.061 0.000 1.117 153 V CA -1.149 61.193 62.300 0.070 0.000 1.014 153 V CB 2.379 34.242 31.823 0.066 0.000 1.057 153 V HN 0.629 nan 8.190 nan 0.000 0.438 154 N N 3.314 122.057 118.700 0.072 0.000 2.623 154 N HA 0.291 5.031 4.740 -0.000 0.000 0.256 154 N C -1.093 174.440 175.510 0.039 0.000 1.045 154 N CA -0.527 52.552 53.050 0.048 0.000 0.863 154 N CB 1.362 39.875 38.487 0.044 0.000 1.182 154 N HN 0.628 nan 8.380 nan 0.000 0.523 155 K N 1.227 121.645 120.400 0.030 0.000 2.472 155 K HA 0.034 4.354 4.320 -0.000 0.000 0.280 155 K C 0.257 176.865 176.600 0.013 0.000 1.028 155 K CA 0.136 56.436 56.287 0.022 0.000 1.045 155 K CB 1.179 33.690 32.500 0.018 0.000 0.902 155 K HN 0.417 nan 8.250 nan 0.000 0.478 156 N N 0.000 118.705 118.700 0.008 0.000 1.763 156 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 156 N CA 0.000 53.050 53.050 0.000 0.000 0.885 156 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 156 N HN 0.000 nan 8.380 nan 0.000 0.667