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 2vsk_1_D DATA FIRST_RESID 31 DATA SEQUENCE IVLEPIYWNS SNSKFLPGQG LVLYPQIGDK LDIIcPKVXX XXXXXYEYYK DATA SEQUENCE VYMVDKDQAD RcTIKKENTP LLNcAKPDQD IKFTIKFQEF SPNLWGLEFQ DATA SEQUENCE KNKDYYIIST SNGSLEGLDN QEGGVcQTRA MKILMKVG 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 31 I HA 0.000 nan 4.170 nan 0.000 0.288 31 I C 0.000 176.123 176.117 0.010 0.000 1.063 31 I CA 0.000 61.302 61.300 0.004 0.000 1.566 31 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 32 V N 5.921 125.836 119.914 0.002 0.000 2.372 32 V HA 0.267 4.387 4.120 0.000 0.000 0.261 32 V C 0.658 176.749 176.094 -0.005 0.000 1.055 32 V CA -0.199 62.100 62.300 -0.002 0.000 0.930 32 V CB 0.547 32.362 31.823 -0.014 0.000 1.031 32 V HN 0.349 nan 8.190 nan 0.000 0.479 33 L N 3.214 124.438 121.223 0.001 0.000 2.476 33 L HA 0.349 4.689 4.340 0.000 0.000 0.255 33 L C 0.913 177.772 176.870 -0.017 0.000 1.218 33 L CA -0.365 54.469 54.840 -0.011 0.000 0.819 33 L CB 0.343 42.394 42.059 -0.013 0.000 1.119 33 L HN 0.571 nan 8.230 nan 0.000 0.485 34 E N 1.737 121.923 120.200 -0.023 0.000 2.351 34 E HA 0.107 4.457 4.350 0.000 0.000 0.266 34 E C -2.201 174.389 176.600 -0.017 0.000 1.031 34 E CA -1.606 54.787 56.400 -0.012 0.000 0.911 34 E CB 0.598 30.290 29.700 -0.013 0.000 0.986 34 E HN 0.220 nan 8.360 nan 0.000 0.446 35 P HA -0.081 nan 4.420 nan 0.000 0.263 35 P C -0.753 176.495 177.300 -0.087 0.000 1.168 35 P CA 0.800 63.849 63.100 -0.085 0.000 0.759 35 P CB 0.278 31.923 31.700 -0.093 0.000 0.782 36 I N 3.888 124.372 120.570 -0.145 0.000 2.359 36 I HA 0.195 4.365 4.170 0.000 0.000 0.284 36 I C -0.145 175.935 176.117 -0.062 0.000 1.018 36 I CA -0.770 60.495 61.300 -0.058 0.000 1.173 36 I CB 0.438 38.428 38.000 -0.018 0.000 1.326 36 I HN 0.285 nan 8.210 nan 0.000 0.462 37 Y N 5.362 125.709 120.300 0.078 0.000 2.436 37 Y HA 0.061 4.611 4.550 0.000 0.000 0.343 37 Y C 0.219 176.270 175.900 0.252 0.000 1.008 37 Y CA -0.126 58.062 58.100 0.145 0.000 1.241 37 Y CB 0.734 39.247 38.460 0.089 0.000 1.153 37 Y HN 0.559 nan 8.280 nan 0.000 0.521 38 W N 7.454 128.875 121.300 0.201 0.000 2.507 38 W HA 0.195 4.855 4.660 -0.000 0.000 0.334 38 W C -0.961 175.607 176.519 0.082 0.000 1.165 38 W CA 0.073 57.513 57.345 0.158 0.000 1.460 38 W CB 0.352 29.814 29.460 0.004 0.000 1.404 38 W HN 0.605 nan 8.180 nan 0.000 0.435 39 N N 2.259 120.955 118.700 -0.007 0.000 2.598 39 N HA -0.011 4.729 4.740 0.000 0.000 0.263 39 N C 0.522 175.972 175.510 -0.099 0.000 1.254 39 N CA 0.193 53.264 53.050 0.036 0.000 0.863 39 N CB 1.586 40.151 38.487 0.130 0.000 1.586 39 N HN 0.198 nan 8.380 nan 0.000 0.491 40 S N 0.125 115.800 115.700 -0.042 0.000 2.489 40 S HA -0.065 4.405 4.470 0.000 0.000 0.228 40 S C 1.380 175.961 174.600 -0.033 0.000 0.995 40 S CA 1.411 59.564 58.200 -0.079 0.000 0.934 40 S CB -0.282 62.911 63.200 -0.013 0.000 0.771 40 S HN 0.536 nan 8.310 nan 0.000 0.522 41 S N 1.462 117.164 115.700 0.003 0.000 2.461 41 S HA 0.087 4.557 4.470 0.000 0.000 0.228 41 S C 0.874 175.492 174.600 0.031 0.000 1.005 41 S CA 0.054 58.260 58.200 0.011 0.000 0.942 41 S CB -0.874 62.328 63.200 0.003 0.000 0.776 41 S HN 0.507 nan 8.310 nan 0.000 0.514 42 N N 2.883 121.632 118.700 0.081 0.000 2.394 42 N HA 0.152 4.892 4.740 0.000 0.000 0.288 42 N C 0.292 175.843 175.510 0.069 0.000 1.272 42 N CA 0.084 53.189 53.050 0.091 0.000 1.004 42 N CB -0.364 38.207 38.487 0.141 0.000 1.393 42 N HN 0.206 nan 8.380 nan 0.000 0.488 43 S N 2.467 118.175 115.700 0.013 0.000 2.523 43 S HA -0.169 4.301 4.470 0.000 0.000 0.264 43 S C 1.374 175.947 174.600 -0.045 0.000 0.978 43 S CA 1.108 59.302 58.200 -0.009 0.000 0.963 43 S CB 0.007 63.195 63.200 -0.021 0.000 0.737 43 S HN 0.613 nan 8.310 nan 0.000 0.528 44 K N -0.379 119.959 120.400 -0.105 0.000 2.334 44 K HA 0.139 4.459 4.320 0.000 0.000 0.195 44 K C -0.329 176.120 176.600 -0.252 0.000 1.045 44 K CA 0.059 56.225 56.287 -0.202 0.000 1.004 44 K CB 0.160 32.492 32.500 -0.280 0.000 0.837 44 K HN 0.261 nan 8.250 nan 0.000 0.510 45 F N 2.487 122.374 119.950 -0.105 0.000 2.556 45 F HA 0.092 4.619 4.527 -0.000 0.000 0.344 45 F C 0.234 175.983 175.800 -0.085 0.000 1.255 45 F CA -0.195 57.732 58.000 -0.123 0.000 1.091 45 F CB -0.401 38.478 39.000 -0.203 0.000 1.325 45 F HN -0.158 nan 8.300 nan 0.000 0.627 46 L N 6.437 127.697 121.223 0.061 0.000 2.331 46 L HA 0.199 4.539 4.340 0.000 0.000 0.278 46 L C -1.020 175.879 176.870 0.049 0.000 1.106 46 L CA -1.578 53.283 54.840 0.034 0.000 0.824 46 L CB 0.649 42.710 42.059 0.003 0.000 1.142 46 L HN 0.277 nan 8.230 nan 0.000 0.443 47 P HA -0.119 nan 4.420 nan 0.000 0.220 47 P C 1.151 178.469 177.300 0.030 0.000 1.148 47 P CA 1.263 64.379 63.100 0.028 0.000 0.803 47 P CB 0.356 32.066 31.700 0.016 0.000 0.782 48 G N 0.713 109.531 108.800 0.031 0.000 2.437 48 G HA2 -0.135 3.825 3.960 0.000 0.000 0.212 48 G HA3 -0.135 3.825 3.960 0.000 0.000 0.212 48 G C 1.397 176.326 174.900 0.048 0.000 1.174 48 G CA 0.342 45.463 45.100 0.034 0.000 0.811 48 G HN 0.433 nan 8.290 nan 0.000 0.537 49 Q N 0.250 120.079 119.800 0.050 0.000 2.159 49 Q HA 0.380 4.720 4.340 0.000 0.000 0.217 49 Q C 0.967 177.011 176.000 0.074 0.000 0.818 49 Q CA 0.542 56.383 55.803 0.063 0.000 1.008 49 Q CB 0.548 29.316 28.738 0.051 0.000 1.148 49 Q HN 0.512 nan 8.270 nan 0.000 0.491 50 G N 2.365 111.217 108.800 0.087 0.000 2.575 50 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 50 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 50 G C -0.632 174.301 174.900 0.055 0.000 1.264 50 G CA 0.005 45.187 45.100 0.137 0.000 0.935 50 G HN 0.503 nan 8.290 nan 0.000 0.568 51 L N 0.422 121.649 121.223 0.008 0.000 2.259 51 L HA 0.617 4.957 4.340 0.000 0.000 0.288 51 L C 0.216 177.031 176.870 -0.093 0.000 1.051 51 L CA -0.883 53.854 54.840 -0.171 0.000 0.824 51 L CB 0.802 42.573 42.059 -0.480 0.000 1.206 51 L HN 0.494 nan 8.230 nan 0.000 0.429 52 V N 5.969 125.821 119.914 -0.103 0.000 2.481 52 V HA 0.464 4.584 4.120 0.000 0.000 0.286 52 V C -0.176 175.786 176.094 -0.221 0.000 1.042 52 V CA -0.512 61.730 62.300 -0.098 0.000 0.928 52 V CB 1.591 33.387 31.823 -0.045 0.000 0.986 52 V HN 0.610 nan 8.190 nan 0.000 0.462 53 L N 4.846 125.964 121.223 -0.174 0.000 2.434 53 L HA 0.576 4.916 4.340 0.000 0.000 0.260 53 L C -1.470 175.372 176.870 -0.048 0.000 0.983 53 L CA -0.342 54.354 54.840 -0.240 0.000 0.820 53 L CB 2.177 44.136 42.059 -0.166 0.000 1.361 53 L HN 0.503 nan 8.230 nan 0.000 0.410 54 Y N 4.206 124.414 120.300 -0.153 0.000 2.850 54 Y HA 0.435 4.985 4.550 0.000 0.000 0.360 54 Y C -2.140 173.615 175.900 -0.241 0.000 1.174 54 Y CA -3.335 54.663 58.100 -0.170 0.000 1.373 54 Y CB -0.894 37.495 38.460 -0.119 0.000 1.487 54 Y HN 0.370 nan 8.280 nan 0.000 0.553 55 P HA 0.066 nan 4.420 nan 0.000 0.272 55 P C -0.235 176.846 177.300 -0.366 0.000 1.223 55 P CA -0.027 62.785 63.100 -0.481 0.000 0.784 55 P CB 1.355 32.308 31.700 -1.246 0.000 0.923 56 Q N 0.976 120.611 119.800 -0.276 0.000 2.306 56 Q HA 0.396 4.736 4.340 0.000 0.000 0.265 56 Q C 0.071 175.991 176.000 -0.134 0.000 1.022 56 Q CA -1.164 54.539 55.803 -0.167 0.000 0.853 56 Q CB 1.345 30.031 28.738 -0.086 0.000 1.327 56 Q HN 0.367 nan 8.270 nan 0.000 0.449 57 I N 1.456 121.986 120.570 -0.067 0.000 2.741 57 I HA 0.025 4.195 4.170 0.000 0.000 0.288 57 I C 1.437 177.574 176.117 0.033 0.000 1.192 57 I CA 1.493 62.803 61.300 0.017 0.000 1.426 57 I CB -0.606 37.408 38.000 0.024 0.000 1.367 57 I HN 0.966 nan 8.210 nan 0.000 0.563 58 G N 4.959 113.809 108.800 0.083 0.000 2.201 58 G HA2 -0.175 3.785 3.960 0.000 0.000 0.212 58 G HA3 -0.175 3.785 3.960 0.000 0.000 0.212 58 G C 0.125 175.073 174.900 0.080 0.000 0.994 58 G CA -0.302 44.833 45.100 0.059 0.000 0.644 58 G HN 0.512 nan 8.290 nan 0.000 0.508 59 D N 0.814 121.300 120.400 0.144 0.000 2.411 59 D HA 0.626 5.266 4.640 0.000 0.000 0.251 59 D C 0.721 177.154 176.300 0.222 0.000 1.201 59 D CA 0.455 54.557 54.000 0.169 0.000 0.996 59 D CB 0.939 41.812 40.800 0.122 0.000 1.101 59 D HN 0.740 nan 8.370 nan 0.000 0.504 60 K N -0.816 119.655 120.400 0.118 0.000 2.512 60 K HA 0.715 5.035 4.320 0.000 0.000 0.263 60 K C -1.826 174.769 176.600 -0.009 0.000 0.966 60 K CA -1.040 55.231 56.287 -0.027 0.000 0.851 60 K CB 1.679 34.110 32.500 -0.114 0.000 1.395 60 K HN 0.261 nan 8.250 nan 0.000 0.440 61 L N 1.416 122.560 121.223 -0.132 0.000 2.464 61 L HA 0.472 4.812 4.340 0.000 0.000 0.266 61 L C -2.017 174.730 176.870 -0.206 0.000 0.965 61 L CA -0.113 54.675 54.840 -0.087 0.000 0.833 61 L CB 2.206 44.292 42.059 0.045 0.000 1.296 61 L HN 0.744 nan 8.230 nan 0.000 0.405 62 D N 5.240 125.546 120.400 -0.157 0.000 2.198 62 D HA 0.524 5.164 4.640 0.000 0.000 0.245 62 D C -0.431 175.788 176.300 -0.135 0.000 1.079 62 D CA 0.376 54.265 54.000 -0.185 0.000 0.854 62 D CB 1.726 42.429 40.800 -0.162 0.000 1.148 62 D HN 0.394 nan 8.370 nan 0.000 0.456 63 I N 3.127 123.651 120.570 -0.076 0.000 2.339 63 I HA 0.396 4.566 4.170 0.000 0.000 0.290 63 I C -0.607 175.519 176.117 0.015 0.000 0.994 63 I CA -0.716 60.607 61.300 0.039 0.000 1.191 63 I CB 0.958 39.083 38.000 0.209 0.000 1.343 63 I HN 0.124 nan 8.210 nan 0.000 0.458 64 I N 6.100 126.631 120.570 -0.065 0.000 2.500 64 I HA 0.231 4.401 4.170 0.000 0.000 0.286 64 I C -0.517 175.641 176.117 0.068 0.000 1.063 64 I CA -0.086 61.169 61.300 -0.076 0.000 1.062 64 I CB 1.664 39.507 38.000 -0.262 0.000 1.223 64 I HN 0.479 nan 8.210 nan 0.000 0.435 65 c N 8.026 126.715 118.600 0.147 0.000 2.464 65 c HA 0.406 4.976 4.570 0.000 0.000 0.370 65 c C -1.885 172.353 174.090 0.247 0.000 1.267 65 c CA -1.130 55.331 56.329 0.219 0.000 1.781 65 c CB -0.701 41.917 42.510 0.179 0.000 2.431 65 c HN 0.447 nan 8.230 nan 0.000 0.556 66 P HA 0.195 nan 4.420 nan 0.000 0.272 66 P C -0.580 176.905 177.300 0.308 0.000 1.223 66 P CA -0.218 63.054 63.100 0.287 0.000 0.784 66 P CB 0.599 32.453 31.700 0.258 0.000 0.923 67 K N 1.158 121.713 120.400 0.257 0.000 2.154 67 K HA 0.418 4.738 4.320 0.000 0.000 0.264 67 K C 0.211 176.922 176.600 0.184 0.000 1.008 67 K CA -0.967 55.458 56.287 0.231 0.000 0.937 67 K CB 0.657 33.215 32.500 0.097 0.000 1.002 67 K HN 0.151 nan 8.250 nan 0.000 0.469 77 E N 4.887 124.701 120.200 -0.644 0.000 2.227 77 E HA 0.328 4.678 4.350 0.000 0.000 0.282 77 E C -1.612 174.398 176.600 -0.982 0.000 1.015 77 E CA -0.732 55.298 56.400 -0.617 0.000 0.823 77 E CB 1.406 30.942 29.700 -0.272 0.000 1.081 77 E HN 0.405 nan 8.360 nan 0.000 0.396 78 Y N 1.898 121.849 120.300 -0.583 0.000 2.320 78 Y HA 0.383 4.933 4.550 -0.000 0.000 0.334 78 Y C -0.638 174.877 175.900 -0.642 0.000 1.055 78 Y CA -0.453 57.400 58.100 -0.411 0.000 1.143 78 Y CB 0.747 39.130 38.460 -0.128 0.000 1.193 78 Y HN 0.430 nan 8.280 nan 0.000 0.477 79 Y N 0.470 120.851 120.300 0.134 0.000 2.519 79 Y HA 0.413 4.963 4.550 -0.000 0.000 0.336 79 Y C -0.731 175.141 175.900 -0.046 0.000 1.089 79 Y CA -1.662 56.478 58.100 0.067 0.000 1.025 79 Y CB 1.982 40.476 38.460 0.057 0.000 1.318 79 Y HN 0.353 nan 8.280 nan 0.000 0.452 80 K N 2.270 122.739 120.400 0.114 0.000 2.265 80 K HA 0.706 5.026 4.320 0.000 0.000 0.267 80 K C -1.397 175.034 176.600 -0.282 0.000 0.994 80 K CA -0.694 55.500 56.287 -0.154 0.000 0.860 80 K CB 1.632 34.060 32.500 -0.120 0.000 1.099 80 K HN 0.376 nan 8.250 nan 0.000 0.448 81 V N 4.330 123.899 119.914 -0.575 0.000 2.417 81 V HA 0.376 4.496 4.120 0.000 0.000 0.291 81 V C -0.952 174.799 176.094 -0.572 0.000 1.024 81 V CA -0.927 60.996 62.300 -0.629 0.000 0.861 81 V CB 0.397 31.597 31.823 -1.037 0.000 0.985 81 V HN 0.593 nan 8.190 nan 0.000 0.436 82 Y N 3.253 123.425 120.300 -0.213 0.000 2.393 82 Y HA 0.576 5.126 4.550 0.000 0.000 0.341 82 Y C 0.300 176.175 175.900 -0.041 0.000 0.988 82 Y CA -0.873 57.147 58.100 -0.133 0.000 1.078 82 Y CB 2.055 40.465 38.460 -0.083 0.000 1.203 82 Y HN 0.621 nan 8.280 nan 0.000 0.453 83 M N 5.299 124.977 119.600 0.130 0.000 2.217 83 M HA 0.445 4.925 4.480 0.000 0.000 0.352 83 M C -0.754 175.674 176.300 0.214 0.000 1.376 83 M CA -0.224 55.203 55.300 0.211 0.000 1.107 83 M CB 0.154 32.896 32.600 0.237 0.000 1.723 83 M HN 0.631 nan 8.290 nan 0.000 0.461 84 V N 1.496 121.555 119.914 0.242 0.000 3.240 84 V HA 0.735 4.855 4.120 0.000 0.000 0.306 84 V C -0.642 175.557 176.094 0.176 0.000 1.227 84 V CA -0.746 61.652 62.300 0.163 0.000 1.047 84 V CB 1.551 33.449 31.823 0.126 0.000 1.203 84 V HN 0.894 nan 8.190 nan 0.000 0.471 85 D N -0.833 119.605 120.400 0.063 0.000 2.478 85 D HA 0.277 4.917 4.640 0.000 0.000 0.263 85 D C 0.983 177.118 176.300 -0.274 0.000 1.153 85 D CA -0.142 53.850 54.000 -0.014 0.000 1.038 85 D CB 1.328 42.108 40.800 -0.033 0.000 1.120 85 D HN 0.712 nan 8.370 nan 0.000 0.564 86 K N -0.581 119.446 120.400 -0.622 0.000 2.002 86 K HA -0.172 4.148 4.320 0.000 0.000 0.209 86 K C 1.133 177.436 176.600 -0.494 0.000 1.048 86 K CA 1.582 57.182 56.287 -1.145 0.000 0.930 86 K CB -0.257 31.717 32.500 -0.877 0.000 0.714 86 K HN 0.433 nan 8.250 nan 0.000 0.438 87 D N 0.746 120.980 120.400 -0.276 0.000 2.149 87 D HA -0.173 4.467 4.640 0.000 0.000 0.198 87 D C 2.064 178.294 176.300 -0.116 0.000 0.990 87 D CA 1.171 55.079 54.000 -0.154 0.000 0.839 87 D CB -0.056 40.683 40.800 -0.102 0.000 0.948 87 D HN 0.408 nan 8.370 nan 0.000 0.460 88 Q N 0.432 120.163 119.800 -0.114 0.000 2.050 88 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 88 Q C 2.313 178.288 176.000 -0.043 0.000 0.980 88 Q CA 1.386 57.147 55.803 -0.070 0.000 0.840 88 Q CB -0.126 28.581 28.738 -0.052 0.000 0.898 88 Q HN 0.217 nan 8.270 nan 0.000 0.424 89 A N 1.597 124.377 122.820 -0.067 0.000 1.865 89 A HA -0.246 4.074 4.320 0.000 0.000 0.217 89 A C 1.495 179.088 177.584 0.015 0.000 1.191 89 A CA 2.148 54.198 52.037 0.022 0.000 0.623 89 A CB -0.667 18.367 19.000 0.058 0.000 0.826 89 A HN 0.283 nan 8.150 nan 0.000 0.444 90 D N -1.221 119.151 120.400 -0.047 0.000 2.348 90 D HA 0.010 4.650 4.640 0.000 0.000 0.216 90 D C 1.819 178.114 176.300 -0.009 0.000 0.970 90 D CA 0.763 54.754 54.000 -0.016 0.000 0.889 90 D CB -0.034 40.741 40.800 -0.041 0.000 0.912 90 D HN 0.505 nan 8.370 nan 0.000 0.524 91 R N -1.046 119.444 120.500 -0.017 0.000 2.404 91 R HA 0.251 4.591 4.340 0.000 0.000 0.237 91 R C 0.077 176.376 176.300 -0.002 0.000 0.907 91 R CA -0.039 56.054 56.100 -0.012 0.000 1.063 91 R CB 0.354 30.640 30.300 -0.024 0.000 1.134 91 R HN -0.061 nan 8.270 nan 0.000 0.529 92 c N 2.735 121.341 118.600 0.010 0.000 3.514 92 c HA -0.120 4.450 4.570 0.000 0.000 0.286 92 c C 0.477 174.567 174.090 -0.001 0.000 1.302 92 c CA 1.006 57.348 56.329 0.022 0.000 2.239 92 c CB -2.645 39.886 42.510 0.035 0.000 1.429 92 c HN 0.631 nan 8.230 nan 0.000 0.565 93 T N -1.177 113.362 114.554 -0.025 0.000 2.916 93 T HA 0.746 5.096 4.350 0.000 0.000 0.298 93 T C -0.686 173.951 174.700 -0.105 0.000 1.031 93 T CA -0.693 61.373 62.100 -0.056 0.000 0.993 93 T CB 1.901 70.740 68.868 -0.049 0.000 1.045 93 T HN 1.188 nan 8.240 nan 0.000 0.454 94 I N 0.135 120.600 120.570 -0.174 0.000 2.466 94 I HA 0.703 4.873 4.170 0.000 0.000 0.289 94 I C -0.759 175.207 176.117 -0.252 0.000 1.026 94 I CA -1.077 60.040 61.300 -0.306 0.000 1.078 94 I CB 1.920 39.518 38.000 -0.669 0.000 1.249 94 I HN 0.339 nan 8.210 nan 0.000 0.429 95 K N 5.046 125.325 120.400 -0.201 0.000 2.098 95 K HA 0.284 4.604 4.320 0.000 0.000 0.258 95 K C 0.713 177.237 176.600 -0.127 0.000 0.973 95 K CA -0.605 55.604 56.287 -0.129 0.000 0.898 95 K CB 2.209 34.660 32.500 -0.081 0.000 1.057 95 K HN 0.797 nan 8.250 nan 0.000 0.447 96 K N 0.819 121.170 120.400 -0.083 0.000 2.071 96 K HA -0.318 4.002 4.320 0.000 0.000 0.217 96 K C 1.564 178.126 176.600 -0.064 0.000 1.054 96 K CA 2.207 58.457 56.287 -0.062 0.000 0.937 96 K CB -0.209 32.272 32.500 -0.032 0.000 0.719 96 K HN 0.682 nan 8.250 nan 0.000 0.454 97 E N 1.217 121.385 120.200 -0.054 0.000 2.169 97 E HA -0.229 4.121 4.350 0.000 0.000 0.202 97 E C -0.131 176.368 176.600 -0.169 0.000 1.016 97 E CA 0.784 57.142 56.400 -0.070 0.000 0.817 97 E CB -0.174 29.519 29.700 -0.012 0.000 0.736 97 E HN 0.351 nan 8.360 nan 0.000 0.462 98 N N 1.067 119.680 118.700 -0.146 0.000 2.447 98 N HA 0.002 4.742 4.740 0.000 0.000 0.263 98 N C -1.190 174.305 175.510 -0.025 0.000 1.226 98 N CA 0.573 53.543 53.050 -0.133 0.000 0.906 98 N CB 1.082 39.430 38.487 -0.230 0.000 1.060 98 N HN -0.034 nan 8.380 nan 0.000 0.468 99 T N 4.264 118.760 114.554 -0.097 0.000 2.824 99 T HA 0.494 4.844 4.350 0.000 0.000 0.280 99 T C -2.234 172.431 174.700 -0.060 0.000 0.995 99 T CA -1.150 60.871 62.100 -0.131 0.000 1.009 99 T CB 1.702 70.327 68.868 -0.404 0.000 0.955 99 T HN 0.332 nan 8.240 nan 0.000 0.452 100 P HA 0.351 nan 4.420 nan 0.000 0.278 100 P C 0.284 177.291 177.300 -0.489 0.000 1.266 100 P CA -0.717 61.967 63.100 -0.695 0.000 0.807 100 P CB 0.609 31.774 31.700 -0.891 0.000 1.094 101 L N -1.944 118.931 121.223 -0.580 0.000 2.672 101 L HA 0.500 4.840 4.340 0.000 0.000 0.236 101 L C 0.110 176.575 176.870 -0.676 0.000 1.092 101 L CA 0.757 55.177 54.840 -0.700 0.000 0.887 101 L CB -0.103 41.406 42.059 -0.915 0.000 1.168 101 L HN 0.092 nan 8.230 nan 0.000 0.502 102 L N 1.535 122.431 121.223 -0.545 0.000 2.482 102 L HA 0.454 4.794 4.340 0.000 0.000 0.269 102 L C -1.292 175.390 176.870 -0.313 0.000 0.967 102 L CA -0.354 54.259 54.840 -0.378 0.000 0.851 102 L CB 1.990 43.824 42.059 -0.375 0.000 1.242 102 L HN 0.099 nan 8.230 nan 0.000 0.404 103 N N 2.398 120.988 118.700 -0.183 0.000 2.699 103 N HA 0.257 4.997 4.740 0.000 0.000 0.232 103 N C -0.935 174.589 175.510 0.023 0.000 1.027 103 N CA -0.265 52.729 53.050 -0.092 0.000 0.920 103 N CB 0.551 38.993 38.487 -0.076 0.000 1.148 103 N HN 0.436 nan 8.380 nan 0.000 0.509 104 c N 3.260 121.905 118.600 0.076 0.000 2.145 104 c HA 0.663 5.233 4.570 0.000 0.000 0.374 104 c C 0.954 175.263 174.090 0.366 0.000 1.035 104 c CA -0.553 55.891 56.329 0.193 0.000 1.431 104 c CB -1.397 41.200 42.510 0.145 0.000 1.789 104 c HN 0.769 nan 8.230 nan 0.000 0.483 105 A N 2.973 126.042 122.820 0.414 0.000 2.573 105 A HA 0.346 4.666 4.320 0.000 0.000 0.269 105 A C 0.041 177.803 177.584 0.297 0.000 0.901 105 A CA -0.287 52.068 52.037 0.528 0.000 1.066 105 A CB -0.018 19.156 19.000 0.289 0.000 1.221 105 A HN 0.734 nan 8.150 nan 0.000 0.483 106 K N 0.700 121.192 120.400 0.154 0.000 2.646 106 K HA 0.302 4.622 4.320 0.000 0.000 0.210 106 K C -2.459 173.806 176.600 -0.559 0.000 1.020 106 K CA -1.836 54.385 56.287 -0.109 0.000 1.040 106 K CB 2.016 34.516 32.500 0.000 0.000 1.253 106 K HN -0.045 nan 8.250 nan 0.000 0.532 107 P HA -0.253 nan 4.420 nan 0.000 0.217 107 P C 0.320 177.275 177.300 -0.576 0.000 1.158 107 P CA 1.620 63.944 63.100 -1.293 0.000 0.887 107 P CB 0.138 31.486 31.700 -0.586 0.000 0.792 108 D N -2.750 117.480 120.400 -0.282 0.000 2.427 108 D HA 0.063 4.703 4.640 0.000 0.000 0.224 108 D C 0.333 176.600 176.300 -0.054 0.000 1.157 108 D CA -0.179 53.750 54.000 -0.118 0.000 0.828 108 D CB -0.339 40.412 40.800 -0.081 0.000 0.974 108 D HN 0.135 nan 8.370 nan 0.000 0.498 109 Q N 0.486 120.258 119.800 -0.046 0.000 2.285 109 Q HA 0.181 4.521 4.340 0.000 0.000 0.269 109 Q C -1.395 174.655 176.000 0.082 0.000 1.030 109 Q CA -0.845 54.969 55.803 0.018 0.000 0.788 109 Q CB 1.356 30.101 28.738 0.011 0.000 1.266 109 Q HN 0.014 nan 8.270 nan 0.000 0.438 110 D N 4.285 124.741 120.400 0.092 0.000 2.368 110 D HA 0.095 4.735 4.640 0.000 0.000 0.268 110 D C -0.362 175.999 176.300 0.102 0.000 1.298 110 D CA 0.828 54.900 54.000 0.120 0.000 0.938 110 D CB 0.341 41.204 40.800 0.106 0.000 1.101 110 D HN 0.469 nan 8.370 nan 0.000 0.509 111 I N 3.721 124.367 120.570 0.128 0.000 2.321 111 I HA 0.175 4.345 4.170 0.000 0.000 0.291 111 I C 0.330 176.497 176.117 0.084 0.000 0.998 111 I CA -0.538 60.822 61.300 0.100 0.000 1.227 111 I CB 0.748 38.815 38.000 0.112 0.000 1.368 111 I HN 0.087 nan 8.210 nan 0.000 0.466 112 K N 6.536 126.978 120.400 0.070 0.000 2.464 112 K HA 0.607 4.927 4.320 0.000 0.000 0.253 112 K C -1.298 175.371 176.600 0.116 0.000 0.933 112 K CA -0.791 55.530 56.287 0.057 0.000 0.801 112 K CB 2.697 35.205 32.500 0.012 0.000 1.271 112 K HN 0.338 nan 8.250 nan 0.000 0.430 113 F N 0.922 120.835 119.950 -0.062 0.000 2.539 113 F HA 0.429 4.956 4.527 -0.000 0.000 0.318 113 F C -1.383 174.375 175.800 -0.070 0.000 1.135 113 F CA -0.323 57.638 58.000 -0.065 0.000 0.915 113 F CB 2.355 41.308 39.000 -0.078 0.000 1.176 113 F HN 0.535 nan 8.300 nan 0.000 0.440 114 T N 7.681 121.771 114.554 -0.773 0.000 2.758 114 T HA 0.568 4.918 4.350 0.000 0.000 0.285 114 T C -0.237 173.909 174.700 -0.923 0.000 0.981 114 T CA -0.284 61.384 62.100 -0.719 0.000 0.965 114 T CB 0.799 69.468 68.868 -0.332 0.000 0.927 114 T HN 0.458 nan 8.240 nan 0.000 0.448 115 I N 3.359 123.409 120.570 -0.866 0.000 2.339 115 I HA 0.390 4.560 4.170 0.000 0.000 0.290 115 I C 0.241 175.934 176.117 -0.707 0.000 0.994 115 I CA -0.693 60.181 61.300 -0.711 0.000 1.191 115 I CB 1.336 38.842 38.000 -0.825 0.000 1.343 115 I HN 0.342 nan 8.210 nan 0.000 0.458 116 K N 6.426 126.550 120.400 -0.459 0.000 2.185 116 K HA 0.454 4.774 4.320 0.000 0.000 0.269 116 K C -1.145 175.254 176.600 -0.334 0.000 0.987 116 K CA -0.532 55.531 56.287 -0.373 0.000 0.865 116 K CB 0.819 33.239 32.500 -0.133 0.000 1.090 116 K HN 0.293 nan 8.250 nan 0.000 0.450 117 F N 4.923 124.859 119.950 -0.023 0.000 2.423 117 F HA 0.182 4.709 4.527 -0.000 0.000 0.356 117 F C 0.392 176.231 175.800 0.064 0.000 1.170 117 F CA 0.052 58.065 58.000 0.021 0.000 1.163 117 F CB 0.349 39.229 39.000 -0.201 0.000 1.318 117 F HN 0.566 nan 8.300 nan 0.000 0.569 118 Q N 0.124 120.060 119.800 0.226 0.000 2.832 118 Q HA 0.369 4.709 4.340 0.000 0.000 0.322 118 Q C -0.211 175.810 176.000 0.035 0.000 0.842 118 Q CA -0.953 54.892 55.803 0.071 0.000 0.780 118 Q CB 1.062 29.786 28.738 -0.022 0.000 1.411 118 Q HN 0.343 nan 8.270 nan 0.000 0.490 119 E N -0.194 119.946 120.200 -0.099 0.000 2.318 119 E HA 0.114 4.464 4.350 0.000 0.000 0.193 119 E C -0.478 176.198 176.600 0.127 0.000 0.998 119 E CA 0.423 56.792 56.400 -0.052 0.000 0.859 119 E CB 0.249 29.869 29.700 -0.132 0.000 0.812 119 E HN 0.273 nan 8.360 nan 0.000 0.492 120 F N 2.071 122.032 119.950 0.019 0.000 2.391 120 F HA 0.279 4.806 4.527 -0.000 0.000 0.359 120 F C 0.471 176.272 175.800 0.001 0.000 1.122 120 F CA -1.696 56.309 58.000 0.008 0.000 1.120 120 F CB 1.106 40.111 39.000 0.010 0.000 1.142 120 F HN -0.243 nan 8.300 nan 0.000 0.483 121 S N 2.565 118.376 115.700 0.186 0.000 2.540 121 S HA 0.585 5.055 4.470 0.000 0.000 0.275 121 S C -2.338 172.303 174.600 0.069 0.000 1.123 121 S CA -1.378 56.882 58.200 0.100 0.000 0.907 121 S CB 2.158 65.397 63.200 0.066 0.000 1.081 121 S HN 0.232 nan 8.310 nan 0.000 0.476 122 P HA -0.029 nan 4.420 nan 0.000 0.229 122 P C 0.080 177.416 177.300 0.060 0.000 1.150 122 P CA 0.502 63.629 63.100 0.045 0.000 0.765 122 P CB -0.138 31.587 31.700 0.042 0.000 0.783 123 N N 1.160 119.906 118.700 0.077 0.000 2.483 123 N HA -0.039 4.701 4.740 0.000 0.000 0.264 123 N C 0.160 175.739 175.510 0.115 0.000 1.197 123 N CA 0.111 53.219 53.050 0.096 0.000 0.927 123 N CB 0.435 38.975 38.487 0.088 0.000 1.065 123 N HN -0.099 nan 8.380 nan 0.000 0.461 124 L N 3.520 124.845 121.223 0.169 0.000 2.791 124 L HA 0.162 4.502 4.340 0.000 0.000 0.239 124 L C -0.011 176.942 176.870 0.138 0.000 1.203 124 L CA 0.093 55.012 54.840 0.132 0.000 1.002 124 L CB -0.998 41.123 42.059 0.104 0.000 1.295 124 L HN 0.688 nan 8.230 nan 0.000 0.504 125 W N -0.215 121.083 121.300 -0.003 0.000 2.771 125 W HA 0.381 5.041 4.660 0.000 0.000 0.412 125 W C 1.483 178.003 176.519 0.002 0.000 0.965 125 W CA 0.083 57.429 57.345 0.001 0.000 2.045 125 W CB 0.590 30.051 29.460 0.002 0.000 1.176 125 W HN 0.356 nan 8.180 nan 0.000 0.634 126 G N 1.407 110.276 108.800 0.114 0.000 2.198 126 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 126 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 126 G C -0.196 174.755 174.900 0.084 0.000 1.025 126 G CA -0.014 45.127 45.100 0.069 0.000 0.769 126 G HN 0.200 nan 8.290 nan 0.000 0.507 127 L N 0.790 122.062 121.223 0.081 0.000 2.262 127 L HA 0.630 4.970 4.340 0.000 0.000 0.288 127 L C 0.625 177.403 176.870 -0.153 0.000 1.035 127 L CA -0.588 54.256 54.840 0.007 0.000 0.820 127 L CB 1.023 43.106 42.059 0.040 0.000 1.204 127 L HN 0.548 nan 8.230 nan 0.000 0.424 128 E N 2.662 122.732 120.200 -0.216 0.000 2.440 128 E HA 0.590 4.940 4.350 0.000 0.000 0.263 128 E C -1.571 174.688 176.600 -0.568 0.000 0.938 128 E CA -0.787 55.413 56.400 -0.333 0.000 0.831 128 E CB 1.998 31.666 29.700 -0.053 0.000 1.456 128 E HN 0.162 nan 8.360 nan 0.000 0.427 129 F N 0.032 119.982 119.950 -0.001 0.000 2.551 129 F HA 0.473 5.000 4.527 0.000 0.000 0.316 129 F C -0.189 175.660 175.800 0.082 0.000 1.089 129 F CA -0.660 57.277 58.000 -0.105 0.000 0.915 129 F CB 2.285 41.224 39.000 -0.103 0.000 1.186 129 F HN 0.252 nan 8.300 nan 0.000 0.456 130 Q N 1.602 121.648 119.800 0.410 0.000 2.377 130 Q HA 0.324 4.664 4.340 0.000 0.000 0.279 130 Q C -0.861 175.283 176.000 0.240 0.000 1.049 130 Q CA -1.063 54.904 55.803 0.274 0.000 0.825 130 Q CB 3.102 31.978 28.738 0.231 0.000 1.401 130 Q HN 0.605 nan 8.270 nan 0.000 0.404 131 K N 1.478 121.955 120.400 0.129 0.000 2.508 131 K HA -0.015 4.305 4.320 0.000 0.000 0.273 131 K C 0.125 176.776 176.600 0.085 0.000 0.964 131 K CA 0.096 56.428 56.287 0.075 0.000 0.948 131 K CB 0.178 32.699 32.500 0.035 0.000 0.917 131 K HN 0.557 nan 8.250 nan 0.000 0.512 132 N N 1.431 120.156 118.700 0.042 0.000 2.707 132 N HA -0.205 4.535 4.740 0.000 0.000 0.253 132 N C -1.090 174.451 175.510 0.052 0.000 0.998 132 N CA 1.337 54.401 53.050 0.025 0.000 0.751 132 N CB -0.806 37.686 38.487 0.008 0.000 0.920 132 N HN 0.464 nan 8.380 nan 0.000 0.539 133 K N -0.050 120.412 120.400 0.103 0.000 2.443 133 K HA 0.471 4.791 4.320 0.000 0.000 0.251 133 K C -1.064 175.586 176.600 0.083 0.000 0.972 133 K CA -0.724 55.607 56.287 0.074 0.000 0.833 133 K CB 1.440 33.998 32.500 0.097 0.000 1.317 133 K HN -0.077 nan 8.250 nan 0.000 0.441 134 D N 0.511 120.883 120.400 -0.047 0.000 2.362 134 D HA 0.371 5.011 4.640 0.000 0.000 0.247 134 D C -1.401 174.787 176.300 -0.187 0.000 1.050 134 D CA -0.271 53.682 54.000 -0.078 0.000 0.839 134 D CB 1.032 41.759 40.800 -0.122 0.000 1.283 134 D HN 0.247 nan 8.370 nan 0.000 0.477 135 Y N 0.922 121.138 120.300 -0.139 0.000 2.462 135 Y HA 0.478 5.028 4.550 0.000 0.000 0.346 135 Y C -0.900 174.910 175.900 -0.150 0.000 0.976 135 Y CA -1.099 57.050 58.100 0.082 0.000 1.044 135 Y CB 1.470 40.136 38.460 0.344 0.000 1.230 135 Y HN 0.335 nan 8.280 nan 0.000 0.455 136 Y N 3.571 124.053 120.300 0.303 0.000 2.338 136 Y HA 0.568 5.119 4.550 0.000 0.000 0.328 136 Y C -0.474 175.574 175.900 0.246 0.000 0.965 136 Y CA -0.831 57.407 58.100 0.231 0.000 1.208 136 Y CB 1.112 39.666 38.460 0.158 0.000 1.132 136 Y HN 0.340 nan 8.280 nan 0.000 0.469 137 I N 6.205 126.993 120.570 0.363 0.000 2.362 137 I HA 0.561 4.731 4.170 0.000 0.000 0.289 137 I C -0.174 176.178 176.117 0.391 0.000 0.994 137 I CA -0.759 60.738 61.300 0.328 0.000 1.158 137 I CB 1.139 39.328 38.000 0.315 0.000 1.315 137 I HN 0.597 nan 8.210 nan 0.000 0.451 138 I N 1.964 122.731 120.570 0.329 0.000 3.467 138 I HA 0.739 4.909 4.170 0.000 0.000 0.314 138 I C -0.876 175.435 176.117 0.322 0.000 1.177 138 I CA -0.739 60.821 61.300 0.434 0.000 0.943 138 I CB 2.346 40.528 38.000 0.304 0.000 1.338 138 I HN 0.485 nan 8.210 nan 0.000 0.482 139 S N -0.139 115.824 115.700 0.438 0.000 2.547 139 S HA 0.468 4.938 4.470 0.000 0.000 0.281 139 S C 0.203 174.970 174.600 0.278 0.000 1.118 139 S CA 0.172 58.583 58.200 0.351 0.000 0.947 139 S CB 1.627 65.082 63.200 0.427 0.000 1.053 139 S HN 0.929 nan 8.310 nan 0.000 0.482 140 T N 0.821 115.502 114.554 0.212 0.000 3.107 140 T HA 0.254 4.604 4.350 0.000 0.000 0.249 140 T C 0.599 175.398 174.700 0.164 0.000 1.096 140 T CA -0.148 62.036 62.100 0.140 0.000 1.012 140 T CB -0.241 68.662 68.868 0.059 0.000 0.977 140 T HN 0.429 nan 8.240 nan 0.000 0.527 141 S N 3.831 119.682 115.700 0.251 0.000 2.558 141 S HA 0.083 4.553 4.470 0.000 0.000 0.288 141 S C 1.466 176.191 174.600 0.208 0.000 1.318 141 S CA -0.239 58.104 58.200 0.239 0.000 1.056 141 S CB 0.410 63.813 63.200 0.339 0.000 0.853 141 S HN 0.747 nan 8.310 nan 0.000 0.505 142 N N 1.532 120.296 118.700 0.106 0.000 2.412 142 N HA 0.060 4.800 4.740 0.000 0.000 0.184 142 N C 1.111 176.636 175.510 0.024 0.000 1.101 142 N CA 0.986 54.079 53.050 0.072 0.000 0.881 142 N CB -0.020 38.491 38.487 0.040 0.000 0.969 142 N HN 0.864 nan 8.380 nan 0.000 0.459 143 G N -0.566 108.180 108.800 -0.090 0.000 2.279 143 G HA2 -0.250 3.710 3.960 0.000 0.000 0.223 143 G HA3 -0.250 3.710 3.960 0.000 0.000 0.223 143 G C 0.067 174.878 174.900 -0.148 0.000 1.015 143 G CA 0.242 45.139 45.100 -0.339 0.000 0.621 143 G HN 0.469 nan 8.290 nan 0.000 0.506 144 S N 0.335 116.029 115.700 -0.010 0.000 2.614 144 S HA 0.499 4.969 4.470 0.000 0.000 0.265 144 S C 1.236 175.882 174.600 0.077 0.000 1.303 144 S CA -0.082 58.172 58.200 0.090 0.000 1.000 144 S CB 1.437 64.663 63.200 0.043 0.000 0.935 144 S HN 0.552 nan 8.310 nan 0.000 0.551 145 L N 1.394 122.606 121.223 -0.020 0.000 2.275 145 L HA 0.062 4.402 4.340 0.000 0.000 0.215 145 L C 1.608 178.345 176.870 -0.221 0.000 1.119 145 L CA 1.763 56.323 54.840 -0.468 0.000 0.790 145 L CB -1.078 40.552 42.059 -0.715 0.000 0.919 145 L HN 0.570 nan 8.230 nan 0.000 0.443 146 E N -1.077 119.063 120.200 -0.100 0.000 2.230 146 E HA 0.091 4.441 4.350 0.000 0.000 0.192 146 E C 1.827 178.403 176.600 -0.040 0.000 0.987 146 E CA 0.940 57.301 56.400 -0.063 0.000 0.841 146 E CB -0.276 29.404 29.700 -0.033 0.000 0.783 146 E HN 0.405 nan 8.360 nan 0.000 0.481 147 G N -0.106 108.679 108.800 -0.025 0.000 3.575 147 G HA2 0.054 4.014 3.960 0.000 0.000 0.273 147 G HA3 0.054 4.014 3.960 0.000 0.000 0.273 147 G C 1.088 175.995 174.900 0.012 0.000 1.053 147 G CA -0.273 44.826 45.100 -0.002 0.000 0.803 147 G HN 0.157 nan 8.290 nan 0.000 0.528 148 L N -0.239 120.980 121.223 -0.007 0.000 2.081 148 L HA -0.020 4.320 4.340 0.000 0.000 0.212 148 L C 1.467 178.376 176.870 0.066 0.000 1.080 148 L CA 1.829 56.683 54.840 0.024 0.000 0.754 148 L CB 0.177 42.227 42.059 -0.014 0.000 0.893 148 L HN 0.077 nan 8.230 nan 0.000 0.433 149 D N -0.746 119.678 120.400 0.041 0.000 2.342 149 D HA 0.023 4.663 4.640 0.000 0.000 0.221 149 D C -0.110 176.215 176.300 0.041 0.000 1.101 149 D CA -0.151 53.883 54.000 0.056 0.000 0.837 149 D CB -0.296 40.522 40.800 0.030 0.000 0.938 149 D HN 0.358 nan 8.370 nan 0.000 0.508 150 N N 1.081 119.807 118.700 0.042 0.000 2.411 150 N HA -0.057 4.683 4.740 0.000 0.000 0.265 150 N C 1.075 176.598 175.510 0.022 0.000 1.266 150 N CA 0.422 53.490 53.050 0.029 0.000 0.889 150 N CB 0.610 39.120 38.487 0.038 0.000 1.069 150 N HN 0.015 nan 8.380 nan 0.000 0.476 151 Q N 1.045 120.840 119.800 -0.008 0.000 2.360 151 Q HA 0.110 4.450 4.340 0.000 0.000 0.202 151 Q C -0.352 175.623 176.000 -0.042 0.000 0.915 151 Q CA 0.658 56.433 55.803 -0.047 0.000 0.943 151 Q CB 0.505 29.205 28.738 -0.064 0.000 1.064 151 Q HN 0.560 nan 8.270 nan 0.000 0.511 152 E N -0.975 119.218 120.200 -0.012 0.000 2.335 152 E HA 0.414 4.764 4.350 0.000 0.000 0.280 152 E C -0.072 176.535 176.600 0.012 0.000 0.918 152 E CA 0.368 56.764 56.400 -0.007 0.000 0.765 152 E CB 1.746 31.439 29.700 -0.011 0.000 1.218 152 E HN 0.185 nan 8.360 nan 0.000 0.425 153 G N 2.933 111.743 108.800 0.018 0.000 2.650 153 G HA2 0.005 3.965 3.960 0.000 0.000 0.264 153 G HA3 0.005 3.965 3.960 0.000 0.000 0.264 153 G C 0.679 175.606 174.900 0.046 0.000 1.263 153 G CA 0.570 45.686 45.100 0.027 0.000 0.960 153 G HN 1.645 nan 8.290 nan 0.000 0.548 154 G N -2.078 106.754 108.800 0.054 0.000 2.598 154 G HA2 0.144 4.104 3.960 0.000 0.000 0.244 154 G HA3 0.144 4.104 3.960 0.000 0.000 0.244 154 G C 1.451 176.394 174.900 0.072 0.000 1.302 154 G CA 2.415 47.565 45.100 0.082 0.000 0.903 154 G HN 2.464 nan 8.290 nan 0.000 0.575 155 V N -2.044 117.931 119.914 0.101 0.000 3.649 155 V HA 0.244 4.364 4.120 0.000 0.000 0.275 155 V C 2.435 178.512 176.094 -0.029 0.000 1.281 155 V CA 1.975 64.296 62.300 0.035 0.000 1.143 155 V CB -0.637 31.224 31.823 0.063 0.000 0.892 155 V HN 1.687 nan 8.190 nan 0.000 0.441 156 c N 0.225 118.848 118.600 0.037 0.000 2.457 156 c HA -0.013 4.557 4.570 0.000 0.000 0.278 156 c C 2.268 176.374 174.090 0.027 0.000 1.309 156 c CA 1.470 57.823 56.329 0.040 0.000 1.735 156 c CB -0.667 41.905 42.510 0.103 0.000 1.992 156 c HN 0.740 nan 8.230 nan 0.000 0.493 157 Q N -0.325 119.492 119.800 0.028 0.000 2.172 157 Q HA 0.120 4.460 4.340 0.000 0.000 0.217 157 Q C 1.106 177.115 176.000 0.014 0.000 0.832 157 Q CA 0.977 56.795 55.803 0.024 0.000 1.010 157 Q CB 0.319 29.073 28.738 0.027 0.000 1.133 157 Q HN 0.907 nan 8.270 nan 0.000 0.489 158 T N -4.195 110.362 114.554 0.004 0.000 3.525 158 T HA 0.279 4.629 4.350 0.000 0.000 0.286 158 T C 0.653 175.345 174.700 -0.013 0.000 0.944 158 T CA -0.416 61.685 62.100 0.001 0.000 1.063 158 T CB 0.415 69.288 68.868 0.008 0.000 1.179 158 T HN -0.005 nan 8.240 nan 0.000 0.493 159 R N 0.822 121.302 120.500 -0.034 0.000 2.573 159 R HA 0.758 5.098 4.340 0.000 0.000 0.272 159 R C -0.169 176.078 176.300 -0.089 0.000 1.009 159 R CA -0.066 55.992 56.100 -0.071 0.000 1.059 159 R CB 1.290 31.520 30.300 -0.118 0.000 1.112 159 R HN 0.390 nan 8.270 nan 0.000 0.517 160 A N 4.669 127.440 122.820 -0.082 0.000 3.105 160 A HA 0.186 4.506 4.320 0.000 0.000 0.272 160 A C 0.251 177.758 177.584 -0.127 0.000 1.466 160 A CA -0.234 51.780 52.037 -0.038 0.000 1.101 160 A CB -0.254 18.770 19.000 0.040 0.000 1.065 160 A HN 0.616 nan 8.150 nan 0.000 0.643 161 M N 2.277 121.629 119.600 -0.414 0.000 2.922 161 M HA 0.097 4.577 4.480 0.000 0.000 0.294 161 M C 0.034 176.125 176.300 -0.348 0.000 1.556 161 M CA 0.819 55.499 55.300 -1.034 0.000 1.568 161 M CB -0.724 31.122 32.600 -1.256 0.000 1.462 161 M HN 0.544 nan 8.290 nan 0.000 0.489 162 K N 3.282 123.725 120.400 0.072 0.000 2.616 162 K HA 0.486 4.806 4.320 0.000 0.000 0.255 162 K C -1.542 175.312 176.600 0.425 0.000 0.995 162 K CA -0.600 55.891 56.287 0.340 0.000 0.860 162 K CB 1.349 33.996 32.500 0.244 0.000 1.264 162 K HN 0.462 nan 8.250 nan 0.000 0.451 163 I N 3.527 124.378 120.570 0.469 0.000 2.365 163 I HA 0.203 4.373 4.170 0.000 0.000 0.291 163 I C -0.340 175.889 176.117 0.187 0.000 1.004 163 I CA -1.209 60.260 61.300 0.282 0.000 1.311 163 I CB 1.120 39.285 38.000 0.276 0.000 1.401 163 I HN 0.529 nan 8.210 nan 0.000 0.491 164 L N 8.052 129.324 121.223 0.082 0.000 2.265 164 L HA 0.441 4.781 4.340 0.000 0.000 0.289 164 L C -0.465 176.385 176.870 -0.033 0.000 1.033 164 L CA -0.032 54.794 54.840 -0.024 0.000 0.814 164 L CB 0.862 42.913 42.059 -0.014 0.000 1.203 164 L HN 0.531 nan 8.230 nan 0.000 0.423 165 M N 5.949 125.519 119.600 -0.050 0.000 2.080 165 M HA 0.327 4.807 4.480 0.000 0.000 0.350 165 M C -0.246 176.029 176.300 -0.040 0.000 1.143 165 M CA -0.281 54.991 55.300 -0.046 0.000 1.064 165 M CB 0.649 33.231 32.600 -0.029 0.000 1.429 165 M HN 0.418 nan 8.290 nan 0.000 0.418 166 K N 3.627 124.031 120.400 0.007 0.000 2.150 166 K HA 0.305 4.625 4.320 0.000 0.000 0.261 166 K C -0.514 176.047 176.600 -0.065 0.000 1.127 166 K CA -0.237 56.052 56.287 0.004 0.000 0.989 166 K CB 0.025 32.564 32.500 0.065 0.000 1.475 166 K HN 0.423 nan 8.250 nan 0.000 0.391 167 V N 1.691 121.572 119.914 -0.054 0.000 2.775 167 V HA 0.302 4.422 4.120 0.000 0.000 0.299 167 V C 1.114 177.159 176.094 -0.082 0.000 1.062 167 V CA 0.142 62.369 62.300 -0.121 0.000 1.063 167 V CB 0.651 32.461 31.823 -0.021 0.000 0.994 167 V HN 1.029 nan 8.190 nan 0.000 0.483 168 G N 0.000 108.732 108.800 -0.113 0.000 5.446 168 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 168 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 168 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 168 G HN 0.000 nan 8.290 nan 0.000 0.925