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 3gjq_1_C DATA FIRST_RESID 35 DATA SEQUENCE NSYKMDYPEM GLCIIINNKN FHKSTGMTSR SGTDVDAANL RETFRNLKYE DATA SEQUENCE VRNKNDLTRE EIVELMRDVS KEDHSKRSSF VCVLLSHGEE GIIFGTNGPV DATA SEQUENCE DLKKITNFFR GDRCRSLTGK PKLFIIQACR GTELDCGIET 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.458 175.510 -0.086 0.000 1.280 35 N CA 0.000 53.015 53.050 -0.059 0.000 0.885 35 N CB 0.000 38.442 38.487 -0.076 0.000 1.341 36 S N 0.976 116.637 115.700 -0.065 0.000 2.526 36 S HA 0.520 4.990 4.470 -0.000 0.000 0.293 36 S C -1.118 173.478 174.600 -0.006 0.000 1.092 36 S CA -0.440 57.735 58.200 -0.042 0.000 0.980 36 S CB 0.531 63.752 63.200 0.034 0.000 1.048 36 S HN 0.362 nan 8.310 nan 0.000 0.483 37 Y N 2.344 122.685 120.300 0.069 0.000 2.683 37 Y HA 0.037 4.587 4.550 -0.000 0.000 0.340 37 Y C 1.074 177.039 175.900 0.108 0.000 1.245 37 Y CA 0.549 58.704 58.100 0.092 0.000 1.485 37 Y CB 0.389 38.908 38.460 0.098 0.000 1.328 37 Y HN 0.453 nan 8.280 nan 0.000 0.603 38 K N 3.538 124.143 120.400 0.342 0.000 2.349 38 K HA 0.116 4.436 4.320 -0.000 0.000 0.289 38 K C -0.247 176.553 176.600 0.333 0.000 1.064 38 K CA -0.205 56.235 56.287 0.256 0.000 0.947 38 K CB 0.192 32.824 32.500 0.221 0.000 1.007 38 K HN 0.640 nan 8.250 nan 0.000 0.478 39 M N 3.493 123.227 119.600 0.222 0.000 2.496 39 M HA 0.064 4.544 4.480 -0.000 0.000 0.330 39 M C -0.362 176.031 176.300 0.153 0.000 1.133 39 M CA 0.039 55.462 55.300 0.205 0.000 0.964 39 M CB 0.038 32.725 32.600 0.145 0.000 1.401 39 M HN 0.545 nan 8.290 nan 0.000 0.520 40 D N -1.227 119.237 120.400 0.106 0.000 2.427 40 D HA 0.089 4.729 4.640 -0.000 0.000 0.224 40 D C -0.044 176.253 176.300 -0.004 0.000 1.157 40 D CA -0.238 53.777 54.000 0.026 0.000 0.828 40 D CB -0.277 40.507 40.800 -0.027 0.000 0.974 40 D HN 0.060 nan 8.370 nan 0.000 0.498 41 Y N 0.614 120.918 120.300 0.007 0.000 2.330 41 Y HA 0.206 4.756 4.550 0.000 0.000 0.341 41 Y C -0.814 175.081 175.900 -0.009 0.000 1.278 41 Y CA -1.843 56.261 58.100 0.005 0.000 1.453 41 Y CB 0.085 38.551 38.460 0.010 0.000 1.342 41 Y HN -0.139 nan 8.280 nan 0.000 0.590 42 P HA -0.165 nan 4.420 nan 0.000 0.216 42 P C -0.787 176.545 177.300 0.054 0.000 1.153 42 P CA 1.714 64.862 63.100 0.080 0.000 0.858 42 P CB 0.276 32.019 31.700 0.072 0.000 0.789 43 E N -1.899 118.337 120.200 0.059 0.000 2.222 43 E HA 0.236 4.586 4.350 -0.000 0.000 0.267 43 E C 0.718 177.276 176.600 -0.070 0.000 0.884 43 E CA -0.709 55.683 56.400 -0.014 0.000 0.764 43 E CB 1.251 30.938 29.700 -0.021 0.000 1.169 43 E HN -0.149 nan 8.360 nan 0.000 0.413 44 M N 0.990 120.473 119.600 -0.196 0.000 2.213 44 M HA 0.024 4.504 4.480 -0.000 0.000 0.263 44 M C 0.897 176.925 176.300 -0.454 0.000 1.062 44 M CA 1.374 56.433 55.300 -0.403 0.000 1.105 44 M CB -0.867 31.273 32.600 -0.768 0.000 1.385 44 M HN 0.850 nan 8.290 nan 0.000 0.417 45 G N -0.378 108.233 108.800 -0.316 0.000 2.354 45 G HA2 0.030 3.990 3.960 -0.000 0.000 0.582 45 G HA3 0.030 3.990 3.960 -0.000 0.000 0.582 45 G C -1.151 173.785 174.900 0.060 0.000 1.316 45 G CA -1.027 44.033 45.100 -0.066 0.000 0.995 45 G HN 0.207 nan 8.290 nan 0.000 0.573 46 L N -0.878 120.471 121.223 0.210 0.000 2.421 46 L HA 0.628 4.968 4.340 -0.000 0.000 0.263 46 L C 0.477 177.351 176.870 0.008 0.000 1.122 46 L CA -0.663 54.277 54.840 0.166 0.000 0.804 46 L CB 1.691 43.901 42.059 0.252 0.000 1.150 46 L HN 0.749 nan 8.230 nan 0.000 0.457 47 C N 4.413 123.634 119.300 -0.132 0.000 2.653 47 C HA 0.432 4.892 4.460 -0.000 0.000 0.291 47 C C -0.053 174.694 174.990 -0.404 0.000 1.064 47 C CA -0.740 57.984 59.018 -0.490 0.000 1.469 47 C CB -0.826 26.560 27.740 -0.588 0.000 1.861 47 C HN 0.486 nan 8.230 nan 0.000 0.434 48 I N 5.949 126.246 120.570 -0.455 0.000 2.416 48 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 48 I C 0.264 176.213 176.117 -0.280 0.000 1.051 48 I CA -0.107 61.037 61.300 -0.260 0.000 1.375 48 I CB 0.788 38.705 38.000 -0.139 0.000 1.407 48 I HN 0.529 nan 8.210 nan 0.000 0.516 49 I N 7.428 127.898 120.570 -0.167 0.000 2.439 49 I HA 0.370 4.540 4.170 -0.000 0.000 0.283 49 I C -0.169 175.912 176.117 -0.061 0.000 1.023 49 I CA -0.337 60.886 61.300 -0.130 0.000 1.100 49 I CB 1.585 39.520 38.000 -0.107 0.000 1.238 49 I HN 0.330 nan 8.210 nan 0.000 0.445 50 I N 5.582 126.129 120.570 -0.037 0.000 2.297 50 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 50 I C -0.150 175.972 176.117 0.007 0.000 1.033 50 I CA -0.259 61.040 61.300 -0.001 0.000 1.253 50 I CB 0.898 38.916 38.000 0.031 0.000 1.396 50 I HN 0.503 nan 8.210 nan 0.000 0.476 51 N N 5.768 124.466 118.700 -0.003 0.000 2.444 51 N HA 0.305 5.045 4.740 -0.000 0.000 0.262 51 N C -1.114 174.384 175.510 -0.021 0.000 0.974 51 N CA -0.453 52.596 53.050 -0.003 0.000 0.933 51 N CB 0.742 39.222 38.487 -0.012 0.000 1.137 51 N HN 0.363 nan 8.380 nan 0.000 0.498 52 N N 2.373 121.069 118.700 -0.007 0.000 2.443 52 N HA 0.229 4.969 4.740 -0.000 0.000 0.269 52 N C 0.258 175.694 175.510 -0.123 0.000 0.985 52 N CA -0.313 52.666 53.050 -0.119 0.000 0.921 52 N CB 1.955 40.395 38.487 -0.080 0.000 1.195 52 N HN 0.601 nan 8.380 nan 0.000 0.492 53 K N 1.380 121.644 120.400 -0.226 0.000 2.387 53 K HA 0.253 4.573 4.320 -0.000 0.000 0.197 53 K C -0.538 175.985 176.600 -0.129 0.000 1.127 53 K CA 0.254 56.491 56.287 -0.082 0.000 0.950 53 K CB 0.482 32.957 32.500 -0.043 0.000 1.017 53 K HN 0.379 nan 8.250 nan 0.000 0.519 54 N N 0.811 119.292 118.700 -0.365 0.000 2.392 54 N HA 0.254 4.994 4.740 -0.000 0.000 0.283 54 N C -1.332 173.889 175.510 -0.481 0.000 1.003 54 N CA -0.243 52.668 53.050 -0.232 0.000 0.892 54 N CB 1.255 39.674 38.487 -0.114 0.000 1.193 54 N HN -0.083 nan 8.380 nan 0.000 0.487 55 F N -0.039 119.956 119.950 0.074 0.000 2.561 55 F HA 0.263 4.790 4.527 0.000 0.000 0.321 55 F C 1.002 176.870 175.800 0.113 0.000 1.065 55 F CA -0.916 57.150 58.000 0.110 0.000 0.934 55 F CB 0.864 39.938 39.000 0.123 0.000 1.215 55 F HN 0.350 nan 8.300 nan 0.000 0.471 56 H N 2.329 121.529 119.070 0.216 0.000 2.690 56 H HA 0.146 4.701 4.556 -0.000 0.000 0.365 56 H C 0.590 175.993 175.328 0.125 0.000 1.142 56 H CA 0.088 56.215 56.048 0.131 0.000 1.417 56 H CB 1.213 31.040 29.762 0.108 0.000 1.446 56 H HN 0.446 nan 8.280 nan 0.000 0.599 57 K N 2.575 123.177 120.400 0.336 0.000 2.515 57 K HA -0.026 4.294 4.320 -0.000 0.000 0.196 57 K C 1.740 178.507 176.600 0.278 0.000 1.038 57 K CA 0.376 56.810 56.287 0.245 0.000 0.967 57 K CB 0.090 32.657 32.500 0.111 0.000 0.780 57 K HN 0.415 nan 8.250 nan 0.000 0.483 58 S N 0.533 116.474 115.700 0.402 0.000 2.500 58 S HA -0.086 4.384 4.470 -0.000 0.000 0.239 58 S C 1.675 176.318 174.600 0.071 0.000 0.989 58 S CA 1.599 59.846 58.200 0.078 0.000 0.951 58 S CB -0.159 62.914 63.200 -0.213 0.000 0.759 58 S HN 0.562 nan 8.310 nan 0.000 0.523 59 T N -2.487 112.124 114.554 0.095 0.000 3.010 59 T HA 0.421 4.771 4.350 -0.000 0.000 0.257 59 T C 1.311 175.955 174.700 -0.093 0.000 1.020 59 T CA 0.419 62.524 62.100 0.008 0.000 0.938 59 T CB 0.157 69.021 68.868 -0.007 0.000 1.049 59 T HN 0.408 nan 8.240 nan 0.000 0.522 60 G N 2.444 111.227 108.800 -0.028 0.000 2.356 60 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.296 60 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.296 60 G C -0.129 174.673 174.900 -0.163 0.000 1.022 60 G CA 0.484 45.545 45.100 -0.064 0.000 0.961 60 G HN 0.611 nan 8.290 nan 0.000 0.510 61 M N 0.904 120.388 119.600 -0.193 0.000 2.383 61 M HA 0.385 4.865 4.480 -0.000 0.000 0.325 61 M C 0.727 176.987 176.300 -0.068 0.000 1.092 61 M CA -0.556 54.534 55.300 -0.350 0.000 0.961 61 M CB 2.001 34.119 32.600 -0.804 0.000 1.672 61 M HN 0.343 nan 8.290 nan 0.000 0.438 62 T N -0.009 114.548 114.554 0.005 0.000 2.851 62 T HA 0.270 4.620 4.350 -0.000 0.000 0.298 62 T C 0.519 175.348 174.700 0.216 0.000 0.977 62 T CA -0.866 61.296 62.100 0.103 0.000 1.126 62 T CB 0.689 69.595 68.868 0.063 0.000 0.916 62 T HN 0.759 nan 8.240 nan 0.000 0.529 63 S N 3.902 119.732 115.700 0.216 0.000 2.573 63 S HA 0.014 4.484 4.470 -0.000 0.000 0.297 63 S C 0.419 175.109 174.600 0.150 0.000 1.280 63 S CA -0.760 57.591 58.200 0.252 0.000 1.061 63 S CB -0.080 63.209 63.200 0.148 0.000 0.812 63 S HN 0.873 nan 8.310 nan 0.000 0.500 64 R N 3.036 123.619 120.500 0.139 0.000 2.419 64 R HA 0.259 4.599 4.340 -0.000 0.000 0.305 64 R C 0.099 176.412 176.300 0.023 0.000 1.242 64 R CA -0.287 55.825 56.100 0.019 0.000 1.105 64 R CB -0.491 29.762 30.300 -0.079 0.000 1.116 64 R HN 0.727 nan 8.270 nan 0.000 0.523 65 S N 0.900 116.612 115.700 0.021 0.000 2.562 65 S HA 0.383 4.853 4.470 -0.000 0.000 0.281 65 S C 1.343 175.946 174.600 0.005 0.000 1.333 65 S CA 0.101 58.309 58.200 0.014 0.000 1.052 65 S CB 1.369 64.578 63.200 0.014 0.000 0.884 65 S HN 0.895 nan 8.310 nan 0.000 0.506 66 G N 1.305 110.107 108.800 0.003 0.000 2.234 66 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.235 66 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.235 66 G C 0.973 175.872 174.900 -0.000 0.000 0.997 66 G CA 0.636 45.736 45.100 0.000 0.000 0.623 66 G HN 1.066 nan 8.290 nan 0.000 0.514 67 T N 0.691 115.245 114.554 0.000 0.000 2.849 67 T HA -0.082 4.268 4.350 -0.000 0.000 0.270 67 T C 1.942 176.642 174.700 0.000 0.000 1.066 67 T CA 2.616 64.717 62.100 0.001 0.000 1.130 67 T CB -0.436 68.435 68.868 0.006 0.000 0.864 67 T HN 0.566 nan 8.240 nan 0.000 0.481 68 D N 0.448 120.847 120.400 -0.001 0.000 2.144 68 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 68 D C 2.191 178.490 176.300 -0.001 0.000 0.978 68 D CA 0.902 54.900 54.000 -0.003 0.000 0.833 68 D CB -0.304 40.494 40.800 -0.004 0.000 0.961 68 D HN 0.332 nan 8.370 nan 0.000 0.470 69 V N 1.421 121.335 119.914 -0.001 0.000 2.343 69 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 69 V C 1.775 177.869 176.094 0.000 0.000 1.051 69 V CA 1.767 64.067 62.300 -0.001 0.000 1.036 69 V CB -0.465 31.357 31.823 -0.002 0.000 0.654 69 V HN 0.161 nan 8.190 nan 0.000 0.451 70 D N 0.676 121.077 120.400 0.001 0.000 2.097 70 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 70 D C 2.263 178.568 176.300 0.009 0.000 0.989 70 D CA 1.783 55.786 54.000 0.004 0.000 0.827 70 D CB -0.287 40.516 40.800 0.005 0.000 0.966 70 D HN 0.459 nan 8.370 nan 0.000 0.456 71 A N 1.180 124.004 122.820 0.006 0.000 1.902 71 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 71 A C 2.338 179.929 177.584 0.012 0.000 1.181 71 A CA 2.214 54.255 52.037 0.007 0.000 0.623 71 A CB -0.651 18.348 19.000 -0.001 0.000 0.818 71 A HN 0.243 nan 8.150 nan 0.000 0.443 72 A N 0.160 122.984 122.820 0.008 0.000 1.877 72 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 72 A C 2.045 179.636 177.584 0.011 0.000 1.186 72 A CA 1.995 54.037 52.037 0.008 0.000 0.620 72 A CB -0.687 18.315 19.000 0.003 0.000 0.822 72 A HN 0.536 nan 8.150 nan 0.000 0.443 73 N N 0.159 118.862 118.700 0.006 0.000 2.120 73 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 73 N C 1.604 177.117 175.510 0.005 0.000 1.024 73 N CA 1.529 54.578 53.050 -0.002 0.000 0.852 73 N CB -0.450 38.032 38.487 -0.008 0.000 1.003 73 N HN 0.500 nan 8.380 nan 0.000 0.424 74 L N 0.400 121.644 121.223 0.036 0.000 1.994 74 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 74 L C 2.688 179.651 176.870 0.156 0.000 1.071 74 L CA 1.100 56.004 54.840 0.108 0.000 0.745 74 L CB -0.459 41.683 42.059 0.138 0.000 0.892 74 L HN 0.200 nan 8.230 nan 0.000 0.431 75 R N 0.268 120.827 120.500 0.098 0.000 2.113 75 R HA -0.286 4.054 4.340 -0.000 0.000 0.244 75 R C 2.246 178.595 176.300 0.081 0.000 1.142 75 R CA 2.294 58.447 56.100 0.089 0.000 0.953 75 R CB -0.170 30.156 30.300 0.043 0.000 0.860 75 R HN 0.258 nan 8.270 nan 0.000 0.438 76 E N -0.268 119.955 120.200 0.039 0.000 2.051 76 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 76 E C 1.709 178.304 176.600 -0.008 0.000 0.991 76 E CA 2.374 58.783 56.400 0.016 0.000 0.799 76 E CB -0.336 29.363 29.700 -0.002 0.000 0.748 76 E HN 0.357 nan 8.360 nan 0.000 0.449 77 T N 0.007 114.526 114.554 -0.059 0.000 2.684 77 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 77 T C 1.511 176.056 174.700 -0.259 0.000 1.036 77 T CA 1.568 63.555 62.100 -0.188 0.000 1.148 77 T CB -0.526 68.154 68.868 -0.313 0.000 0.863 77 T HN 0.135 nan 8.240 nan 0.000 0.436 78 F N 1.139 121.059 119.950 -0.050 0.000 2.325 78 F HA 0.136 4.663 4.527 -0.000 0.000 0.299 78 F C 2.536 178.378 175.800 0.070 0.000 1.090 78 F CA 0.443 58.418 58.000 -0.041 0.000 1.392 78 F CB -0.333 38.582 39.000 -0.142 0.000 1.053 78 F HN -0.023 nan 8.300 nan 0.000 0.521 79 R N 0.588 121.195 120.500 0.179 0.000 2.081 79 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 79 R C 1.950 178.310 176.300 0.100 0.000 1.131 79 R CA 1.659 57.839 56.100 0.132 0.000 0.960 79 R CB -0.319 30.027 30.300 0.078 0.000 0.856 79 R HN 0.229 nan 8.270 nan 0.000 0.436 80 N N 0.591 119.323 118.700 0.054 0.000 2.309 80 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 80 N C 1.415 176.956 175.510 0.052 0.000 1.018 80 N CA 0.907 53.974 53.050 0.029 0.000 0.876 80 N CB 0.046 38.526 38.487 -0.013 0.000 0.972 80 N HN 0.297 nan 8.380 nan 0.000 0.434 81 L N 0.981 122.262 121.223 0.096 0.000 2.627 81 L HA 0.106 4.446 4.340 -0.000 0.000 0.233 81 L C 0.156 177.172 176.870 0.242 0.000 1.144 81 L CA 0.121 55.067 54.840 0.177 0.000 0.892 81 L CB -0.034 42.156 42.059 0.217 0.000 1.039 81 L HN -0.075 nan 8.230 nan 0.000 0.442 82 K N -1.595 118.906 120.400 0.169 0.000 3.251 82 K HA -0.204 4.116 4.320 -0.000 0.000 0.282 82 K C -0.774 175.842 176.600 0.027 0.000 1.201 82 K CA 0.798 57.129 56.287 0.074 0.000 0.827 82 K CB -2.454 30.045 32.500 -0.002 0.000 1.286 82 K HN 0.214 nan 8.250 nan 0.000 0.503 83 Y N 0.955 121.309 120.300 0.089 0.000 2.335 83 Y HA 0.274 4.824 4.550 0.000 0.000 0.323 83 Y C 1.169 177.090 175.900 0.036 0.000 1.224 83 Y CA -0.732 57.409 58.100 0.068 0.000 1.241 83 Y CB 0.917 39.436 38.460 0.097 0.000 1.235 83 Y HN 0.056 nan 8.280 nan 0.000 0.492 84 E N 1.990 122.274 120.200 0.140 0.000 2.001 84 E HA 0.357 4.707 4.350 -0.000 0.000 0.279 84 E C -1.507 175.134 176.600 0.069 0.000 1.045 84 E CA -0.374 56.073 56.400 0.078 0.000 0.833 84 E CB 0.309 30.035 29.700 0.043 0.000 1.077 84 E HN 0.405 nan 8.360 nan 0.000 0.397 85 V N 5.780 125.730 119.914 0.059 0.000 2.461 85 V HA 0.290 4.409 4.120 -0.000 0.000 0.275 85 V C 0.302 176.393 176.094 -0.006 0.000 1.047 85 V CA -0.273 62.033 62.300 0.009 0.000 0.955 85 V CB 0.931 32.774 31.823 0.033 0.000 0.988 85 V HN 0.630 nan 8.190 nan 0.000 0.471 86 R N 3.902 124.382 120.500 -0.033 0.000 2.371 86 R HA 0.390 4.730 4.340 -0.000 0.000 0.312 86 R C -0.653 175.627 176.300 -0.033 0.000 0.980 86 R CA -0.411 55.678 56.100 -0.019 0.000 0.867 86 R CB 1.311 31.610 30.300 -0.003 0.000 1.163 86 R HN 0.704 nan 8.270 nan 0.000 0.492 87 N N 1.708 120.394 118.700 -0.023 0.000 2.498 87 N HA 0.231 4.971 4.740 -0.000 0.000 0.287 87 N C -0.805 174.695 175.510 -0.017 0.000 1.097 87 N CA -0.291 52.745 53.050 -0.024 0.000 0.973 87 N CB 0.794 39.271 38.487 -0.016 0.000 1.153 87 N HN 0.090 nan 8.380 nan 0.000 0.472 88 K N 1.653 122.043 120.400 -0.017 0.000 2.426 88 K HA 0.428 4.748 4.320 -0.000 0.000 0.251 88 K C -1.331 175.260 176.600 -0.016 0.000 0.941 88 K CA -0.723 55.557 56.287 -0.012 0.000 0.808 88 K CB 1.842 34.340 32.500 -0.004 0.000 1.265 88 K HN 0.610 nan 8.250 nan 0.000 0.432 89 N N 0.702 119.389 118.700 -0.020 0.000 2.265 89 N HA 0.213 4.953 4.740 -0.000 0.000 0.300 89 N C -1.396 174.085 175.510 -0.047 0.000 1.148 89 N CA -0.715 52.314 53.050 -0.034 0.000 0.772 89 N CB 1.204 39.670 38.487 -0.035 0.000 1.434 89 N HN 0.424 nan 8.380 nan 0.000 0.481 90 D N 1.046 121.397 120.400 -0.082 0.000 2.755 90 D HA -0.185 4.455 4.640 -0.000 0.000 0.227 90 D C -0.641 175.616 176.300 -0.071 0.000 1.211 90 D CA 0.952 54.877 54.000 -0.124 0.000 0.663 90 D CB -0.670 40.052 40.800 -0.131 0.000 0.983 90 D HN 0.376 nan 8.370 nan 0.000 0.407 91 L N 0.230 121.431 121.223 -0.036 0.000 2.395 91 L HA 0.247 4.587 4.340 -0.000 0.000 0.269 91 L C 1.679 178.562 176.870 0.022 0.000 1.133 91 L CA -0.416 54.425 54.840 0.001 0.000 0.812 91 L CB 0.939 43.010 42.059 0.020 0.000 1.125 91 L HN 0.076 nan 8.230 nan 0.000 0.452 92 T N -1.535 113.039 114.554 0.034 0.000 2.847 92 T HA 0.249 4.599 4.350 -0.000 0.000 0.279 92 T C 1.253 175.993 174.700 0.066 0.000 0.984 92 T CA -0.795 61.339 62.100 0.057 0.000 0.988 92 T CB 1.083 69.981 68.868 0.049 0.000 1.040 92 T HN 0.728 nan 8.240 nan 0.000 0.528 93 R N 1.072 121.617 120.500 0.075 0.000 2.112 93 R HA -0.227 4.113 4.340 -0.000 0.000 0.242 93 R C 1.660 177.994 176.300 0.057 0.000 1.137 93 R CA 2.013 58.151 56.100 0.064 0.000 0.944 93 R CB -0.969 29.356 30.300 0.042 0.000 0.857 93 R HN 0.690 nan 8.270 nan 0.000 0.435 94 E N 1.265 121.492 120.200 0.046 0.000 2.058 94 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 94 E C 2.009 178.630 176.600 0.036 0.000 0.997 94 E CA 1.882 58.306 56.400 0.040 0.000 0.801 94 E CB -0.205 29.513 29.700 0.030 0.000 0.746 94 E HN 0.556 nan 8.360 nan 0.000 0.450 95 E N 0.161 120.380 120.200 0.033 0.000 2.118 95 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 95 E C 2.085 178.703 176.600 0.030 0.000 0.992 95 E CA 0.935 57.349 56.400 0.024 0.000 0.804 95 E CB -0.189 29.524 29.700 0.021 0.000 0.741 95 E HN 0.290 nan 8.360 nan 0.000 0.458 96 I N 0.329 120.930 120.570 0.051 0.000 2.202 96 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 96 I C 2.320 178.483 176.117 0.076 0.000 1.091 96 I CA 0.769 62.113 61.300 0.073 0.000 1.368 96 I CB -0.208 37.851 38.000 0.098 0.000 1.058 96 I HN -0.002 nan 8.210 nan 0.000 0.410 97 V N 0.779 120.743 119.914 0.083 0.000 2.261 97 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 97 V C 2.520 178.579 176.094 -0.059 0.000 1.047 97 V CA 2.237 64.597 62.300 0.100 0.000 1.015 97 V CB -0.710 31.203 31.823 0.150 0.000 0.642 97 V HN 0.512 nan 8.190 nan 0.000 0.446 98 E N -0.075 120.102 120.200 -0.038 0.000 2.085 98 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 98 E C 2.202 178.732 176.600 -0.116 0.000 0.994 98 E CA 1.770 58.120 56.400 -0.083 0.000 0.801 98 E CB -0.134 29.545 29.700 -0.035 0.000 0.743 98 E HN 0.468 nan 8.360 nan 0.000 0.453 99 L N 0.518 121.705 121.223 -0.060 0.000 2.027 99 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 99 L C 2.310 179.152 176.870 -0.047 0.000 1.074 99 L CA 1.661 56.482 54.840 -0.033 0.000 0.745 99 L CB -0.347 41.722 42.059 0.017 0.000 0.898 99 L HN 0.183 nan 8.230 nan 0.000 0.433 100 M N -0.765 118.801 119.600 -0.056 0.000 2.229 100 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 100 M C 2.419 178.443 176.300 -0.461 0.000 1.063 100 M CA 1.324 56.610 55.300 -0.023 0.000 1.114 100 M CB -1.264 31.440 32.600 0.173 0.000 1.387 100 M HN 0.351 nan 8.290 nan 0.000 0.420 101 R N 0.507 120.527 120.500 -0.801 0.000 2.120 101 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 101 R C 1.187 177.203 176.300 -0.474 0.000 1.123 101 R CA 1.457 56.932 56.100 -1.042 0.000 0.975 101 R CB 0.043 29.850 30.300 -0.820 0.000 0.866 101 R HN 0.305 nan 8.270 nan 0.000 0.446 102 D N -0.330 119.904 120.400 -0.277 0.000 2.194 102 D HA -0.077 4.563 4.640 -0.000 0.000 0.204 102 D C 1.900 178.142 176.300 -0.096 0.000 0.964 102 D CA 0.749 54.659 54.000 -0.151 0.000 0.846 102 D CB -0.002 40.743 40.800 -0.092 0.000 0.962 102 D HN 0.069 nan 8.370 nan 0.000 0.490 103 V N 1.590 121.475 119.914 -0.048 0.000 2.515 103 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 103 V C 2.527 178.674 176.094 0.088 0.000 1.058 103 V CA 1.845 64.199 62.300 0.090 0.000 1.064 103 V CB -0.675 31.309 31.823 0.269 0.000 0.675 103 V HN 0.231 nan 8.190 nan 0.000 0.461 104 S N 0.333 115.909 115.700 -0.207 0.000 2.387 104 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 104 S C 1.768 176.299 174.600 -0.115 0.000 1.026 104 S CA 0.815 58.799 58.200 -0.360 0.000 0.972 104 S CB -0.391 62.374 63.200 -0.725 0.000 0.814 104 S HN 0.608 nan 8.310 nan 0.000 0.477 105 K N 1.459 121.788 120.400 -0.118 0.000 2.525 105 K HA 0.170 4.490 4.320 -0.000 0.000 0.192 105 K C 0.456 177.027 176.600 -0.048 0.000 1.029 105 K CA 0.286 56.530 56.287 -0.072 0.000 1.029 105 K CB 0.066 32.515 32.500 -0.085 0.000 0.814 105 K HN 0.601 nan 8.250 nan 0.000 0.503 106 E N 1.029 121.205 120.200 -0.041 0.000 2.351 106 E HA 0.020 4.370 4.350 -0.000 0.000 0.255 106 E C -0.720 175.779 176.600 -0.169 0.000 1.188 106 E CA -0.345 55.970 56.400 -0.142 0.000 0.940 106 E CB 0.580 30.124 29.700 -0.260 0.000 1.094 106 E HN -0.047 nan 8.360 nan 0.000 0.474 107 D N -0.266 119.991 120.400 -0.239 0.000 2.373 107 D HA 0.094 4.734 4.640 -0.000 0.000 0.227 107 D C -0.220 175.927 176.300 -0.255 0.000 1.091 107 D CA -0.189 53.723 54.000 -0.146 0.000 0.840 107 D CB 0.433 41.187 40.800 -0.077 0.000 1.060 107 D HN 0.400 nan 8.370 nan 0.000 0.502 108 H N 2.410 121.465 119.070 -0.026 0.000 2.520 108 H HA 0.113 4.669 4.556 -0.000 0.000 0.284 108 H C 1.356 176.644 175.328 -0.067 0.000 1.037 108 H CA -0.084 55.941 56.048 -0.038 0.000 1.168 108 H CB 0.609 30.348 29.762 -0.038 0.000 1.497 108 H HN 0.330 nan 8.280 nan 0.000 0.547 109 S N 1.191 116.921 115.700 0.049 0.000 2.389 109 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 109 S C 1.779 176.410 174.600 0.052 0.000 1.052 109 S CA 1.454 59.680 58.200 0.043 0.000 1.053 109 S CB -0.034 63.197 63.200 0.051 0.000 0.886 109 S HN 0.468 nan 8.310 nan 0.000 0.456 110 K N 0.262 120.690 120.400 0.046 0.000 2.387 110 K HA 0.186 4.506 4.320 -0.000 0.000 0.198 110 K C 0.108 176.737 176.600 0.048 0.000 1.022 110 K CA 0.016 56.362 56.287 0.099 0.000 1.128 110 K CB 0.365 32.908 32.500 0.072 0.000 0.853 110 K HN 0.207 nan 8.250 nan 0.000 0.523 111 R N -0.404 120.050 120.500 -0.077 0.000 2.532 111 R HA 0.227 4.567 4.340 -0.000 0.000 0.295 111 R C 0.662 176.736 176.300 -0.375 0.000 0.968 111 R CA -0.307 55.724 56.100 -0.115 0.000 0.916 111 R CB 1.595 31.903 30.300 0.014 0.000 1.124 111 R HN -0.092 nan 8.270 nan 0.000 0.463 112 S N 0.124 115.674 115.700 -0.249 0.000 2.425 112 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 112 S C 0.534 175.031 174.600 -0.172 0.000 1.024 112 S CA 0.853 58.900 58.200 -0.254 0.000 0.951 112 S CB 0.150 63.367 63.200 0.028 0.000 0.796 112 S HN 0.787 nan 8.310 nan 0.000 0.498 113 S N -0.460 115.193 115.700 -0.078 0.000 2.800 113 S HA 0.726 5.196 4.470 -0.000 0.000 0.293 113 S C -1.712 172.971 174.600 0.139 0.000 1.209 113 S CA -0.891 57.311 58.200 0.003 0.000 0.884 113 S CB 1.333 64.562 63.200 0.048 0.000 1.244 113 S HN 0.149 nan 8.310 nan 0.000 0.540 114 F N 0.553 120.453 119.950 -0.084 0.000 2.588 114 F HA 0.728 5.255 4.527 -0.000 0.000 0.314 114 F C -1.828 173.789 175.800 -0.306 0.000 1.134 114 F CA -0.525 57.370 58.000 -0.175 0.000 0.961 114 F CB 1.753 40.560 39.000 -0.321 0.000 1.239 114 F HN 0.601 nan 8.300 nan 0.000 0.448 115 V N 4.962 124.156 119.914 -1.201 0.000 2.656 115 V HA 0.551 4.671 4.120 -0.000 0.000 0.307 115 V C -1.086 174.059 176.094 -1.581 0.000 1.051 115 V CA -0.874 60.700 62.300 -1.210 0.000 0.893 115 V CB 1.745 32.914 31.823 -1.090 0.000 0.999 115 V HN 0.979 nan 8.190 nan 0.000 0.426 116 C N 5.501 124.019 119.300 -1.303 0.000 2.446 116 C HA 0.780 5.240 4.460 -0.000 0.000 0.329 116 C C -0.657 173.998 174.990 -0.558 0.000 1.166 116 C CA -0.223 58.208 59.018 -0.979 0.000 1.341 116 C CB 0.553 27.649 27.740 -1.073 0.000 1.970 116 C HN 0.713 nan 8.230 nan 0.000 0.452 117 V N 7.035 126.716 119.914 -0.388 0.000 2.398 117 V HA 0.549 4.669 4.120 -0.000 0.000 0.286 117 V C -0.561 175.479 176.094 -0.089 0.000 1.026 117 V CA -0.463 61.715 62.300 -0.204 0.000 0.868 117 V CB 1.384 33.096 31.823 -0.185 0.000 0.982 117 V HN 0.660 nan 8.190 nan 0.000 0.443 118 L N 6.454 127.670 121.223 -0.012 0.000 2.319 118 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 118 L C -0.424 176.477 176.870 0.052 0.000 1.005 118 L CA -0.120 54.746 54.840 0.044 0.000 0.828 118 L CB 1.420 43.537 42.059 0.097 0.000 1.227 118 L HN 0.486 nan 8.230 nan 0.000 0.415 119 L N 3.111 124.367 121.223 0.055 0.000 2.345 119 L HA 0.782 5.122 4.340 -0.000 0.000 0.274 119 L C 0.064 176.994 176.870 0.099 0.000 0.999 119 L CA -0.054 54.819 54.840 0.056 0.000 0.849 119 L CB 1.477 43.555 42.059 0.031 0.000 1.220 119 L HN 0.719 nan 8.230 nan 0.000 0.422 120 S N 0.475 116.242 115.700 0.111 0.000 2.654 120 S HA 0.388 4.858 4.470 -0.000 0.000 0.267 120 S C -1.259 173.395 174.600 0.091 0.000 1.151 120 S CA -0.747 57.566 58.200 0.188 0.000 0.873 120 S CB 1.006 64.407 63.200 0.334 0.000 1.181 120 S HN 0.569 nan 8.310 nan 0.000 0.489 121 H N 0.079 119.179 119.070 0.052 0.000 2.603 121 H HA 0.636 5.192 4.556 0.000 0.000 0.370 121 H C 0.639 176.053 175.328 0.144 0.000 1.225 121 H CA 1.040 57.011 56.048 -0.130 0.000 1.410 121 H CB 1.002 30.393 29.762 -0.618 0.000 1.495 121 H HN 0.962 nan 8.280 nan 0.000 0.602 122 G N 0.455 109.435 108.800 0.300 0.000 2.523 122 G HA2 0.381 4.341 3.960 -0.000 0.000 0.291 122 G HA3 0.381 4.341 3.960 -0.000 0.000 0.291 122 G C -1.284 173.779 174.900 0.271 0.000 1.450 122 G CA -0.664 44.676 45.100 0.400 0.000 0.790 122 G HN 0.507 nan 8.290 nan 0.000 0.496 123 E N -0.821 119.526 120.200 0.245 0.000 2.404 123 E HA 0.435 4.785 4.350 -0.000 0.000 0.264 123 E C -0.981 175.672 176.600 0.087 0.000 0.946 123 E CA -0.995 55.495 56.400 0.150 0.000 0.806 123 E CB 2.038 31.836 29.700 0.164 0.000 1.334 123 E HN 0.420 nan 8.360 nan 0.000 0.429 124 E N 0.192 120.426 120.200 0.056 0.000 2.498 124 E HA 0.114 4.464 4.350 -0.000 0.000 0.252 124 E C 0.456 177.068 176.600 0.020 0.000 1.025 124 E CA 1.347 57.767 56.400 0.033 0.000 0.938 124 E CB -0.179 29.534 29.700 0.022 0.000 0.947 124 E HN 0.701 nan 8.360 nan 0.000 0.478 125 G N 4.263 113.073 108.800 0.016 0.000 2.179 125 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 125 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 125 G C 0.150 175.045 174.900 -0.008 0.000 1.010 125 G CA 0.501 45.601 45.100 -0.001 0.000 0.736 125 G HN 0.501 nan 8.290 nan 0.000 0.513 126 I N -0.579 119.996 120.570 0.007 0.000 2.569 126 I HA 0.576 4.746 4.170 -0.000 0.000 0.290 126 I C -0.731 175.396 176.117 0.016 0.000 1.088 126 I CA -1.208 60.073 61.300 -0.032 0.000 1.047 126 I CB 1.942 39.887 38.000 -0.092 0.000 1.237 126 I HN 0.024 nan 8.210 nan 0.000 0.421 127 I N 5.488 126.052 120.570 -0.009 0.000 2.530 127 I HA 0.485 4.655 4.170 -0.000 0.000 0.297 127 I C -1.271 174.870 176.117 0.040 0.000 1.011 127 I CA -0.325 61.033 61.300 0.095 0.000 1.107 127 I CB 1.436 39.506 38.000 0.117 0.000 1.285 127 I HN 0.226 nan 8.210 nan 0.000 0.436 128 F N 5.226 125.262 119.950 0.144 0.000 2.410 128 F HA 0.628 5.155 4.527 0.000 0.000 0.349 128 F C 1.052 177.021 175.800 0.281 0.000 1.117 128 F CA -0.055 58.060 58.000 0.191 0.000 1.104 128 F CB 1.422 40.524 39.000 0.170 0.000 1.122 128 F HN 0.555 nan 8.300 nan 0.000 0.483 129 G N 0.619 109.635 108.800 0.361 0.000 2.528 129 G HA2 0.312 4.272 3.960 -0.000 0.000 0.289 129 G HA3 0.312 4.272 3.960 -0.000 0.000 0.289 129 G C 0.907 176.044 174.900 0.395 0.000 1.192 129 G CA -0.078 45.192 45.100 0.284 0.000 0.921 129 G HN 0.722 nan 8.290 nan 0.000 0.512 130 T N -1.383 113.283 114.554 0.187 0.000 2.822 130 T HA -0.215 4.135 4.350 -0.000 0.000 0.270 130 T C 1.565 176.437 174.700 0.286 0.000 1.064 130 T CA 1.828 63.992 62.100 0.107 0.000 1.131 130 T CB -0.177 68.644 68.868 -0.079 0.000 0.858 130 T HN 0.602 nan 8.240 nan 0.000 0.483 131 N N 1.292 120.132 118.700 0.235 0.000 2.227 131 N HA 0.341 5.081 4.740 -0.000 0.000 0.196 131 N C 0.673 176.291 175.510 0.181 0.000 1.142 131 N CA 0.355 53.516 53.050 0.186 0.000 0.887 131 N CB 0.705 39.252 38.487 0.100 0.000 1.022 131 N HN 0.651 nan 8.380 nan 0.000 0.500 132 G N 0.232 109.174 108.800 0.235 0.000 2.466 132 G HA2 0.381 4.340 3.960 -0.000 0.000 0.291 132 G HA3 0.381 4.340 3.960 -0.000 0.000 0.291 132 G C -3.523 171.378 174.900 0.003 0.000 1.460 132 G CA -0.877 44.325 45.100 0.170 0.000 0.791 132 G HN -0.043 nan 8.290 nan 0.000 0.505 133 P HA 0.584 nan 4.420 nan 0.000 0.278 133 P C -0.885 176.221 177.300 -0.324 0.000 1.258 133 P CA -0.598 62.031 63.100 -0.785 0.000 0.811 133 P CB 2.331 33.336 31.700 -1.159 0.000 1.063 134 V N 0.763 120.513 119.914 -0.272 0.000 2.852 134 V HA 0.204 4.324 4.120 -0.000 0.000 0.300 134 V C -1.240 174.802 176.094 -0.087 0.000 1.205 134 V CA -0.776 61.455 62.300 -0.115 0.000 0.940 134 V CB 1.843 33.648 31.823 -0.029 0.000 1.047 134 V HN 0.455 nan 8.190 nan 0.000 0.429 135 D N 5.428 125.789 120.400 -0.065 0.000 2.455 135 D HA 0.129 4.768 4.640 -0.000 0.000 0.241 135 D C 1.289 177.578 176.300 -0.019 0.000 1.138 135 D CA 0.230 54.201 54.000 -0.048 0.000 0.877 135 D CB 1.882 42.652 40.800 -0.050 0.000 1.187 135 D HN 0.555 nan 8.370 nan 0.000 0.451 136 L N 2.230 123.443 121.223 -0.016 0.000 2.131 136 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 136 L C 2.356 179.203 176.870 -0.039 0.000 1.092 136 L CA 0.980 55.817 54.840 -0.005 0.000 0.759 136 L CB -0.321 41.728 42.059 -0.016 0.000 0.903 136 L HN 0.275 nan 8.230 nan 0.000 0.435 137 K N 1.103 121.467 120.400 -0.060 0.000 2.032 137 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 137 K C 2.077 178.621 176.600 -0.093 0.000 1.048 137 K CA 1.594 57.830 56.287 -0.085 0.000 0.927 137 K CB -0.208 32.245 32.500 -0.079 0.000 0.712 137 K HN 0.030 nan 8.250 nan 0.000 0.441 138 K N 0.031 120.383 120.400 -0.079 0.000 2.160 138 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 138 K C 1.908 178.454 176.600 -0.090 0.000 1.047 138 K CA 1.723 57.938 56.287 -0.119 0.000 0.930 138 K CB -0.133 32.337 32.500 -0.050 0.000 0.720 138 K HN 0.195 nan 8.250 nan 0.000 0.450 139 I N 0.358 120.987 120.570 0.099 0.000 2.235 139 I HA -0.216 3.954 4.170 -0.000 0.000 0.241 139 I C 2.317 178.667 176.117 0.388 0.000 1.085 139 I CA 1.442 62.958 61.300 0.360 0.000 1.378 139 I CB -0.547 37.662 38.000 0.349 0.000 1.076 139 I HN 0.308 nan 8.210 nan 0.000 0.415 140 T N -0.986 113.636 114.554 0.114 0.000 2.803 140 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 140 T C 1.639 176.391 174.700 0.087 0.000 1.052 140 T CA 1.321 63.424 62.100 0.005 0.000 1.136 140 T CB -0.578 68.081 68.868 -0.348 0.000 0.864 140 T HN 0.190 nan 8.240 nan 0.000 0.467 141 N N 1.080 119.737 118.700 -0.072 0.000 2.272 141 N HA 0.004 4.744 4.740 -0.000 0.000 0.185 141 N C 1.261 176.663 175.510 -0.179 0.000 1.014 141 N CA 0.757 53.707 53.050 -0.168 0.000 0.870 141 N CB -0.673 37.635 38.487 -0.300 0.000 0.975 141 N HN 0.436 nan 8.380 nan 0.000 0.433 142 F N -0.372 119.531 119.950 -0.078 0.000 2.269 142 F HA -0.041 4.486 4.527 -0.000 0.000 0.301 142 F C 1.361 176.855 175.800 -0.511 0.000 1.082 142 F CA 0.730 58.536 58.000 -0.323 0.000 1.360 142 F CB -0.489 38.222 39.000 -0.482 0.000 1.041 142 F HN -0.015 nan 8.300 nan 0.000 0.512 143 F N -0.596 119.431 119.950 0.127 0.000 2.693 143 F HA 0.205 4.731 4.527 -0.000 0.000 0.303 143 F C 1.092 176.894 175.800 0.003 0.000 1.097 143 F CA -0.459 57.556 58.000 0.025 0.000 1.330 143 F CB -0.498 38.542 39.000 0.067 0.000 1.067 143 F HN -0.386 nan 8.300 nan 0.000 0.565 144 R N 0.274 120.828 120.500 0.090 0.000 2.697 144 R HA 0.018 4.358 4.340 -0.000 0.000 0.265 144 R C 1.824 178.144 176.300 0.033 0.000 1.009 144 R CA 0.507 56.634 56.100 0.045 0.000 1.099 144 R CB 0.155 30.452 30.300 -0.006 0.000 0.965 144 R HN 0.364 nan 8.270 nan 0.000 0.428 145 G N 2.030 110.852 108.800 0.037 0.000 2.562 145 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.223 145 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.223 145 G C 0.788 175.698 174.900 0.017 0.000 1.102 145 G CA 1.436 46.556 45.100 0.033 0.000 0.742 145 G HN 0.848 nan 8.290 nan 0.000 0.587 146 D N -0.838 119.565 120.400 0.006 0.000 2.379 146 D HA 0.034 4.674 4.640 -0.000 0.000 0.208 146 D C 1.958 178.251 176.300 -0.011 0.000 1.065 146 D CA -0.100 53.899 54.000 -0.002 0.000 0.848 146 D CB -0.202 40.595 40.800 -0.005 0.000 0.949 146 D HN 0.328 nan 8.370 nan 0.000 0.509 147 R N -0.524 119.964 120.500 -0.020 0.000 2.432 147 R HA 0.260 4.600 4.340 -0.000 0.000 0.260 147 R C -0.240 176.033 176.300 -0.045 0.000 0.935 147 R CA -0.081 56.001 56.100 -0.030 0.000 1.080 147 R CB 0.674 30.948 30.300 -0.042 0.000 1.155 147 R HN 0.083 nan 8.270 nan 0.000 0.531 148 C N 1.452 120.730 119.300 -0.037 0.000 3.309 148 C HA 0.313 4.773 4.460 -0.000 0.000 0.335 148 C C 1.088 176.071 174.990 -0.011 0.000 1.018 148 C CA -0.759 58.232 59.018 -0.045 0.000 1.326 148 C CB 0.386 28.063 27.740 -0.105 0.000 1.752 148 C HN 0.353 nan 8.230 nan 0.000 0.567 149 R N 1.875 122.378 120.500 0.005 0.000 2.115 149 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 149 R C 2.150 178.467 176.300 0.027 0.000 1.111 149 R CA 1.591 57.702 56.100 0.017 0.000 0.976 149 R CB -0.603 29.708 30.300 0.019 0.000 0.870 149 R HN 0.854 nan 8.270 nan 0.000 0.445 150 S N -0.048 115.677 115.700 0.041 0.000 2.607 150 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 150 S C 1.751 176.365 174.600 0.023 0.000 0.969 150 S CA 0.415 58.649 58.200 0.057 0.000 0.927 150 S CB -0.106 63.159 63.200 0.109 0.000 0.772 150 S HN 0.217 nan 8.310 nan 0.000 0.533 151 L N 0.789 122.001 121.223 -0.017 0.000 2.731 151 L HA 0.205 4.545 4.340 -0.000 0.000 0.240 151 L C 0.175 177.038 176.870 -0.010 0.000 1.120 151 L CA -0.100 54.703 54.840 -0.062 0.000 0.913 151 L CB -0.033 41.944 42.059 -0.137 0.000 1.213 151 L HN 0.168 nan 8.230 nan 0.000 0.515 152 T N 0.906 115.470 114.554 0.017 0.000 2.866 152 T HA 0.208 4.558 4.350 -0.000 0.000 0.293 152 T C 1.199 175.938 174.700 0.065 0.000 1.005 152 T CA 1.123 63.248 62.100 0.042 0.000 1.162 152 T CB 0.617 69.511 68.868 0.043 0.000 0.968 152 T HN 0.579 nan 8.240 nan 0.000 0.530 153 G N 2.976 111.832 108.800 0.093 0.000 2.179 153 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 153 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 153 G C -0.023 174.985 174.900 0.179 0.000 0.977 153 G CA 0.031 45.223 45.100 0.152 0.000 0.641 153 G HN 0.672 nan 8.290 nan 0.000 0.533 154 K N 1.346 121.778 120.400 0.052 0.000 2.270 154 K HA 0.507 4.827 4.320 -0.000 0.000 0.255 154 K C -2.499 173.977 176.600 -0.207 0.000 0.936 154 K CA -2.162 54.074 56.287 -0.085 0.000 0.809 154 K CB 2.547 34.981 32.500 -0.109 0.000 1.131 154 K HN -0.007 nan 8.250 nan 0.000 0.427 155 P HA -0.026 nan 4.420 nan 0.000 0.263 155 P C -1.222 175.997 177.300 -0.136 0.000 1.195 155 P CA 0.118 62.948 63.100 -0.451 0.000 0.762 155 P CB 0.426 31.697 31.700 -0.715 0.000 0.799 156 K N 3.926 124.320 120.400 -0.009 0.000 2.527 156 K HA 0.392 4.712 4.320 -0.000 0.000 0.240 156 K C -0.217 176.466 176.600 0.138 0.000 0.989 156 K CA -0.500 55.854 56.287 0.111 0.000 0.985 156 K CB 0.858 33.501 32.500 0.239 0.000 1.221 156 K HN 0.421 nan 8.250 nan 0.000 0.458 157 L N 2.975 124.156 121.223 -0.070 0.000 2.312 157 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 157 L C -0.518 176.182 176.870 -0.284 0.000 1.070 157 L CA -0.651 54.145 54.840 -0.074 0.000 0.805 157 L CB 0.269 42.246 42.059 -0.138 0.000 1.174 157 L HN 0.357 nan 8.230 nan 0.000 0.434 158 F N 3.442 123.321 119.950 -0.120 0.000 2.500 158 F HA 0.480 5.007 4.527 -0.000 0.000 0.349 158 F C 0.109 175.862 175.800 -0.078 0.000 1.127 158 F CA -0.418 57.513 58.000 -0.116 0.000 0.998 158 F CB 1.233 40.199 39.000 -0.056 0.000 1.237 158 F HN 0.249 nan 8.300 nan 0.000 0.439 159 I N 5.041 125.607 120.570 -0.008 0.000 2.342 159 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 159 I C -0.663 175.480 176.117 0.042 0.000 1.010 159 I CA -0.474 60.836 61.300 0.017 0.000 1.308 159 I CB 0.964 38.954 38.000 -0.016 0.000 1.400 159 I HN 0.308 nan 8.210 nan 0.000 0.488 160 I N 6.103 126.711 120.570 0.064 0.000 2.411 160 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 160 I C -0.194 175.956 176.117 0.055 0.000 1.012 160 I CA -0.424 60.918 61.300 0.071 0.000 1.119 160 I CB 1.536 39.588 38.000 0.087 0.000 1.261 160 I HN 0.439 nan 8.210 nan 0.000 0.448 161 Q N 6.211 126.041 119.800 0.050 0.000 2.465 161 Q HA 0.852 5.192 4.340 -0.000 0.000 0.237 161 Q C -1.151 174.879 176.000 0.050 0.000 1.051 161 Q CA -0.240 55.587 55.803 0.040 0.000 0.874 161 Q CB 1.022 29.777 28.738 0.027 0.000 1.207 161 Q HN 0.782 nan 8.270 nan 0.000 0.508 162 A N 1.939 124.793 122.820 0.057 0.000 2.540 162 A HA 0.617 4.937 4.320 -0.000 0.000 0.291 162 A C -1.019 176.609 177.584 0.072 0.000 1.083 162 A CA -0.742 51.340 52.037 0.075 0.000 0.650 162 A CB 0.601 19.671 19.000 0.117 0.000 1.292 162 A HN 0.635 nan 8.150 nan 0.000 0.435 163 C N -0.130 119.224 119.300 0.089 0.000 2.534 163 C HA 0.602 5.062 4.460 -0.000 0.000 0.385 163 C C 1.375 176.411 174.990 0.076 0.000 1.264 163 C CA -0.174 58.887 59.018 0.072 0.000 2.342 163 C CB 0.210 27.990 27.740 0.068 0.000 2.564 163 C HN 0.785 nan 8.230 nan 0.000 0.603 164 R N 1.081 121.614 120.500 0.055 0.000 2.616 164 R HA 0.436 4.776 4.340 -0.000 0.000 0.427 164 R C 0.341 176.664 176.300 0.038 0.000 1.030 164 R CA 0.193 56.323 56.100 0.050 0.000 1.133 164 R CB 0.638 30.961 30.300 0.038 0.000 1.444 164 R HN 0.995 nan 8.270 nan 0.000 0.578 165 G N 0.046 108.868 108.800 0.036 0.000 2.352 165 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.283 165 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.283 165 G C -0.305 174.603 174.900 0.014 0.000 1.308 165 G CA -0.209 44.905 45.100 0.024 0.000 0.892 165 G HN -0.024 nan 8.290 nan 0.000 0.504 166 T N -1.842 112.715 114.554 0.006 0.000 3.331 166 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 166 T C 0.015 174.715 174.700 -0.000 0.000 1.010 166 T CA 0.009 62.108 62.100 -0.002 0.000 0.928 166 T CB 0.313 69.175 68.868 -0.010 0.000 1.154 166 T HN 0.461 nan 8.240 nan 0.000 0.516 167 E N 1.287 121.490 120.200 0.004 0.000 2.266 167 E HA 0.517 4.867 4.350 -0.000 0.000 0.277 167 E C -0.812 175.790 176.600 0.004 0.000 1.018 167 E CA -0.697 55.705 56.400 0.003 0.000 0.840 167 E CB 1.601 31.304 29.700 0.005 0.000 1.082 167 E HN 0.409 nan 8.360 nan 0.000 0.395 168 L N 2.534 123.758 121.223 0.002 0.000 2.287 168 L HA 0.250 4.590 4.340 -0.000 0.000 0.287 168 L C -0.034 176.837 176.870 0.003 0.000 1.022 168 L CA -0.668 54.173 54.840 0.002 0.000 0.814 168 L CB 1.182 43.242 42.059 0.001 0.000 1.217 168 L HN 0.391 nan 8.230 nan 0.000 0.420 169 D N 1.994 122.396 120.400 0.004 0.000 2.339 169 D HA 0.113 4.753 4.640 -0.000 0.000 0.241 169 D C 0.536 176.838 176.300 0.003 0.000 1.183 169 D CA -0.266 53.736 54.000 0.004 0.000 0.859 169 D CB 1.512 42.315 40.800 0.005 0.000 1.067 169 D HN 0.594 nan 8.370 nan 0.000 0.484 170 C N 3.207 122.508 119.300 0.002 0.000 2.468 170 C HA 0.302 4.762 4.460 -0.000 0.000 0.277 170 C C 1.445 176.436 174.990 0.002 0.000 1.400 170 C CA 0.581 59.600 59.018 0.002 0.000 1.770 170 C CB -1.381 26.359 27.740 0.001 0.000 1.905 170 C HN 0.895 nan 8.230 nan 0.000 0.519 171 G N 0.444 109.245 108.800 0.002 0.000 2.855 171 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.352 171 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.352 171 G C -1.075 173.826 174.900 0.002 0.000 1.415 171 G CA -0.005 45.097 45.100 0.002 0.000 0.871 171 G HN 0.547 nan 8.290 nan 0.000 0.543 172 I N -0.500 120.071 120.570 0.002 0.000 2.692 172 I HA 0.599 4.769 4.170 -0.000 0.000 0.293 172 I C 0.006 176.124 176.117 0.001 0.000 1.200 172 I CA -0.913 60.388 61.300 0.002 0.000 1.036 172 I CB 1.932 39.933 38.000 0.002 0.000 1.258 172 I HN 0.952 nan 8.210 nan 0.000 0.421 173 E N 3.919 124.120 120.200 0.001 0.000 2.415 173 E HA 0.343 4.693 4.350 -0.000 0.000 0.262 173 E C -0.908 175.693 176.600 0.001 0.000 1.038 173 E CA 0.247 56.647 56.400 0.001 0.000 0.921 173 E CB 0.622 30.322 29.700 0.001 0.000 0.950 173 E HN 0.715 nan 8.360 nan 0.000 0.438 174 T N 0.000 114.555 114.554 0.001 0.000 3.816 174 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 174 T CA 0.000 62.101 62.100 0.001 0.000 1.349 174 T CB 0.000 68.869 68.868 0.001 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658