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 2i0r_1_D DATA FIRST_RESID 59 DATA SEQUENCE HISLNPDLAN EDEVNScDYW RHcAVDGFLc SccGGTTTTc PPGSTPSPIS DATA SEQUENCE XIGTcHNPHD GKDYLISYHD ccGKTAcGRc QcNTQTRERP GYEFFLHNDV DATA SEQUENCE NWcMANENST FHcTTSVLVG LAKN 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 59 H HA 0.000 nan 4.556 nan 0.000 0.296 59 H C 0.000 175.319 175.328 -0.014 0.000 0.993 59 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 59 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 60 I N 2.232 122.783 120.570 -0.030 0.000 2.208 60 I HA -0.068 -15.274 4.170 -32.293 0.000 0.245 60 I C 2.649 178.757 176.117 -0.015 0.000 1.097 60 I CA 3.651 64.931 61.300 -0.033 0.000 1.363 60 I CB -1.675 36.287 38.000 -0.063 0.000 1.051 60 I HN 1.258 nan 8.210 nan 0.000 0.413 61 S N -0.443 115.226 115.700 -0.052 0.000 2.515 61 S HA 0.094 -14.812 4.470 -32.293 0.000 0.231 61 S C 1.595 176.321 174.600 0.210 0.000 0.987 61 S CA 1.355 59.577 58.200 0.037 0.000 0.936 61 S CB -0.565 62.583 63.200 -0.086 0.000 0.766 61 S HN 0.749 nan 8.310 nan 0.000 0.528 62 L N 0.402 121.675 121.223 0.083 0.000 2.640 62 L HA 0.369 -14.667 4.340 -32.293 0.000 0.230 62 L C -0.122 176.779 176.870 0.052 0.000 1.123 62 L CA -0.132 54.744 54.840 0.061 0.000 0.900 62 L CB -0.177 41.856 42.059 -0.042 0.000 1.146 62 L HN 0.186 nan 8.230 nan 0.000 0.484 63 N N 0.977 119.717 118.700 0.068 0.000 2.804 63 N HA 0.194 -14.442 4.740 -32.293 0.000 0.251 63 N C -1.920 173.621 175.510 0.052 0.000 1.250 63 N CA -1.014 52.061 53.050 0.041 0.000 0.820 63 N CB 1.319 39.817 38.487 0.018 0.000 1.156 63 N HN -0.069 nan 8.380 nan 0.000 0.512 64 P HA -0.092 nan 4.420 nan 0.000 0.219 64 P C 0.419 177.701 177.300 -0.029 0.000 1.146 64 P CA 1.079 64.192 63.100 0.022 0.000 0.808 64 P CB 0.588 32.296 31.700 0.014 0.000 0.779 65 D N -0.342 120.049 120.400 -0.013 0.000 2.264 65 D HA -0.044 -14.780 4.640 -32.293 0.000 0.208 65 D C 1.899 178.187 176.300 -0.020 0.000 0.966 65 D CA 0.810 54.798 54.000 -0.020 0.000 0.864 65 D CB -0.394 40.399 40.800 -0.012 0.000 0.933 65 D HN 0.284 nan 8.370 nan 0.000 0.499 66 L N -0.360 120.855 121.223 -0.013 0.000 2.529 66 L HA 0.267 -14.769 4.340 -32.293 0.000 0.223 66 L C 1.215 178.074 176.870 -0.019 0.000 1.113 66 L CA -0.205 54.627 54.840 -0.013 0.000 0.861 66 L CB -0.071 41.984 42.059 -0.007 0.000 1.012 66 L HN -0.123 nan 8.230 nan 0.000 0.461 67 A N 0.432 123.237 122.820 -0.025 0.000 2.246 67 A HA 0.252 -14.804 4.320 -32.293 0.000 0.291 67 A C 0.041 177.594 177.584 -0.052 0.000 1.103 67 A CA -0.420 51.598 52.037 -0.032 0.000 0.844 67 A CB 0.132 19.117 19.000 -0.025 0.000 1.136 67 A HN 0.251 nan 8.150 nan 0.000 0.500 68 N N -0.037 118.636 118.700 -0.046 0.000 2.440 68 N HA 0.001 -14.636 4.740 -32.293 0.000 0.265 68 N C 0.747 176.208 175.510 -0.081 0.000 1.239 68 N CA 0.635 53.658 53.050 -0.046 0.000 0.909 68 N CB 0.326 38.799 38.487 -0.023 0.000 1.066 68 N HN 0.619 nan 8.380 nan 0.000 0.474 69 E N 1.573 121.732 120.200 -0.068 0.000 2.118 69 E HA -0.153 -15.179 4.350 -32.293 0.000 0.195 69 E C -0.085 176.468 176.600 -0.078 0.000 0.992 69 E CA 0.930 57.282 56.400 -0.080 0.000 0.804 69 E CB -0.010 29.660 29.700 -0.051 0.000 0.741 69 E HN 0.714 nan 8.360 nan 0.000 0.458 70 D N 0.711 121.081 120.400 -0.048 0.000 0.000 70 D HA 0.201 -14.535 4.640 -32.293 0.000 0.000 70 D C 0.597 176.878 176.300 -0.032 0.000 0.000 70 D CA 0.970 54.953 54.000 -0.029 0.000 0.000 70 D CB 0.319 41.114 40.800 -0.009 0.000 0.000 70 D HN 0.401 nan 8.370 nan 0.000 0.000 71 E N -1.541 nan 120.200 nan 0.000 0.000 71 E HA 0.204 -14.822 4.350 -32.293 0.000 0.000 71 E C 0.010 176.456 176.600 -0.258 0.000 0.000 71 E CA -0.593 55.769 56.400 -0.065 0.000 0.000 71 E CB -0.097 29.588 29.700 -0.026 0.000 0.000 71 E HN 0.010 nan 8.360 nan 0.000 0.000 72 V N 0.459 120.087 119.914 -0.476 0.000 2.515 72 V HA -0.166 -15.422 4.120 -32.293 0.000 0.250 72 V C 1.094 177.046 176.094 -0.237 0.000 1.058 72 V CA 1.622 63.446 62.300 -0.794 0.000 1.064 72 V CB -0.508 30.974 31.823 -0.569 0.000 0.675 72 V HN 0.534 nan 8.190 nan 0.000 0.461 73 N N 0.143 118.781 118.700 -0.103 0.000 2.434 73 N HA 0.042 -14.594 4.740 -32.293 0.000 0.196 73 N C 0.527 176.063 175.510 0.042 0.000 1.183 73 N CA 0.268 53.314 53.050 -0.007 0.000 0.849 73 N CB 0.257 38.731 38.487 -0.021 0.000 0.992 73 N HN 0.404 nan 8.380 nan 0.000 0.460 74 S N -0.795 114.957 115.700 0.086 0.000 2.525 74 S HA 0.205 -14.701 4.470 -32.293 0.000 0.290 74 S C 1.320 176.049 174.600 0.215 0.000 1.152 74 S CA -0.713 57.560 58.200 0.121 0.000 1.072 74 S CB 0.804 64.073 63.200 0.116 0.000 1.027 74 S HN 0.298 nan 8.310 nan 0.000 0.500 75 c N 2.507 121.195 118.600 0.147 0.000 2.437 75 c HA 0.037 -14.769 4.570 -32.293 0.000 0.283 75 c C 1.636 175.839 174.090 0.187 0.000 1.424 75 c CA 0.133 56.552 56.329 0.150 0.000 1.782 75 c CB -1.203 41.349 42.510 0.071 0.000 1.833 75 c HN 0.803 nan 8.230 nan 0.000 0.532 76 D N -0.986 119.522 120.400 0.181 0.000 2.349 76 D HA 0.013 -14.723 4.640 -32.293 0.000 0.215 76 D C 0.526 176.961 176.300 0.226 0.000 1.016 76 D CA 0.035 54.139 54.000 0.173 0.000 0.870 76 D CB -0.283 40.601 40.800 0.141 0.000 0.917 76 D HN 0.632 nan 8.370 nan 0.000 0.524 77 Y N 2.242 122.599 120.300 0.095 0.000 2.717 77 Y HA -0.161 -14.989 4.550 -32.296 0.000 0.330 77 Y C 1.829 177.681 175.900 -0.080 0.000 1.217 77 Y CA -0.705 57.391 58.100 -0.007 0.000 1.506 77 Y CB 0.590 38.957 38.460 -0.155 0.000 1.268 77 Y HN 0.101 nan 8.280 nan 0.000 0.561 78 W N 6.654 127.708 121.300 -0.411 0.000 2.350 78 W HA -0.229 -14.942 4.660 -32.288 0.000 0.289 78 W C 1.167 177.526 176.519 -0.267 0.000 1.215 78 W CA 1.463 58.637 57.345 -0.285 0.000 1.236 78 W CB -0.521 28.769 29.460 -0.284 0.000 1.130 78 W HN 0.677 nan 8.180 nan 0.000 0.541 79 R N -0.041 119.563 120.500 -1.494 0.000 2.297 79 R HA -0.000 -15.036 4.340 -32.293 0.000 0.197 79 R C 0.752 176.828 176.300 -0.374 0.000 0.943 79 R CA 0.782 56.141 56.100 -1.234 0.000 1.038 79 R CB -1.017 28.242 30.300 -1.735 0.000 0.957 79 R HN 0.051 nan 8.270 nan 0.000 0.484 80 H N 0.903 119.888 119.070 -0.143 0.000 2.813 80 H HA 0.101 -14.720 4.556 -32.295 0.000 0.312 80 H C 1.047 176.424 175.328 0.082 0.000 1.228 80 H CA -0.827 55.263 56.048 0.070 0.000 1.154 80 H CB 0.061 29.875 29.762 0.086 0.000 1.418 80 H HN 0.454 nan 8.280 nan 0.000 0.525 81 c N -1.558 117.178 118.600 0.227 0.000 2.594 81 c HA 0.569 -14.237 4.570 -32.293 0.000 0.265 81 c C 1.629 175.744 174.090 0.042 0.000 1.351 81 c CA 0.232 56.649 56.329 0.147 0.000 1.744 81 c CB -0.632 41.982 42.510 0.174 0.000 1.890 81 c HN 0.497 nan 8.230 nan 0.000 0.551 82 A N 0.608 123.361 122.820 -0.112 0.000 2.959 82 A HA 0.620 -14.436 4.320 -32.293 0.000 0.280 82 A C -0.339 176.807 177.584 -0.730 0.000 0.953 82 A CA -0.062 51.727 52.037 -0.414 0.000 1.047 82 A CB -0.109 18.648 19.000 -0.406 0.000 1.147 82 A HN 0.304 nan 8.150 nan 0.000 0.489 83 V N 1.224 120.908 119.914 -0.383 0.000 2.407 83 V HA 0.345 -14.911 4.120 -32.293 0.000 0.278 83 V C -0.601 175.356 176.094 -0.228 0.000 1.037 83 V CA -0.305 61.823 62.300 -0.286 0.000 0.900 83 V CB 1.494 33.244 31.823 -0.121 0.000 0.983 83 V HN 0.559 nan 8.190 nan 0.000 0.459 84 D N 3.700 123.956 120.400 -0.240 0.000 2.446 84 D HA 0.652 -14.084 4.640 -32.293 0.000 0.251 84 D C 0.113 176.245 176.300 -0.281 0.000 1.137 84 D CA 0.706 54.553 54.000 -0.255 0.000 0.890 84 D CB 1.021 41.650 40.800 -0.285 0.000 1.071 84 D HN 0.867 nan 8.370 nan 0.000 0.528 85 G N 1.656 110.282 108.800 -0.289 0.000 2.350 85 G HA2 0.094 -15.322 3.960 -32.293 0.000 0.282 85 G HA3 0.094 -15.322 3.960 -32.293 0.000 0.282 85 G C -1.306 173.420 174.900 -0.291 0.000 1.314 85 G CA -1.073 43.821 45.100 -0.344 0.000 0.915 85 G HN 0.206 nan 8.290 nan 0.000 0.499 86 F N 0.915 120.970 119.950 0.176 0.000 2.420 86 F HA 0.537 -14.308 4.527 -32.287 0.000 0.352 86 F C 1.216 176.982 175.800 -0.056 0.000 1.108 86 F CA -0.706 57.299 58.000 0.007 0.000 1.162 86 F CB 1.140 40.102 39.000 -0.064 0.000 1.118 86 F HN 0.191 nan 8.300 nan 0.000 0.510 87 L N 3.552 124.814 121.223 0.065 0.000 2.462 87 L HA -0.020 -15.056 4.340 -32.293 0.000 0.272 87 L C 0.893 177.751 176.870 -0.020 0.000 1.166 87 L CA -0.424 54.391 54.840 -0.043 0.000 0.880 87 L CB 0.454 42.442 42.059 -0.118 0.000 1.142 87 L HN 0.942 nan 8.230 nan 0.000 0.473 88 c N 0.445 119.032 118.600 -0.021 0.000 2.410 88 c HA -0.156 -14.962 4.570 -32.293 0.000 0.281 88 c C 2.779 176.860 174.090 -0.015 0.000 1.318 88 c CA 1.165 57.479 56.329 -0.025 0.000 1.776 88 c CB -0.949 41.566 42.510 0.007 0.000 1.942 88 c HN 1.034 nan 8.230 nan 0.000 0.508 89 S N -1.037 114.661 115.700 -0.004 0.000 2.507 89 S HA -0.119 -15.025 4.470 -32.293 0.000 0.235 89 S C 1.208 175.797 174.600 -0.017 0.000 0.988 89 S CA 1.389 59.586 58.200 -0.005 0.000 0.944 89 S CB -0.747 62.455 63.200 0.003 0.000 0.762 89 S HN 0.711 nan 8.310 nan 0.000 0.526 90 c N 0.227 118.813 118.600 -0.023 0.000 2.791 90 c HA 0.396 -14.410 4.570 -32.293 0.000 0.270 90 c C 1.573 175.637 174.090 -0.043 0.000 1.257 90 c CA -0.634 55.678 56.329 -0.028 0.000 1.699 90 c CB -1.578 40.920 42.510 -0.020 0.000 1.904 90 c HN 0.687 nan 8.230 nan 0.000 0.603 91 c N 0.658 119.229 118.600 -0.048 0.000 2.994 91 c HA 0.489 -14.317 4.570 -32.293 0.000 0.284 91 c C 1.843 175.932 174.090 -0.000 0.000 1.404 91 c CA 0.460 56.751 56.329 -0.064 0.000 1.775 91 c CB -1.417 40.998 42.510 -0.157 0.000 2.458 91 c HN 0.779 nan 8.230 nan 0.000 0.593 92 G N 0.673 109.471 108.800 -0.003 0.000 2.175 92 G HA2 -0.055 -15.471 3.960 -32.293 0.000 0.244 92 G HA3 -0.055 -15.471 3.960 -32.293 0.000 0.244 92 G C 0.333 175.239 174.900 0.011 0.000 0.982 92 G CA 0.128 45.232 45.100 0.007 0.000 0.641 92 G HN 0.783 nan 8.290 nan 0.000 0.527 93 G N -1.093 107.714 108.800 0.011 0.000 2.828 93 G HA2 0.920 -14.496 3.960 -32.293 0.000 0.244 93 G HA3 0.920 -14.496 3.960 -32.293 0.000 0.244 93 G C 0.200 175.102 174.900 0.003 0.000 1.365 93 G CA 0.869 45.976 45.100 0.012 0.000 1.041 93 G HN 1.372 nan 8.290 nan 0.000 0.560 94 T N -4.883 109.674 114.554 0.005 0.000 2.773 94 T HA 0.445 -14.581 4.350 -32.293 0.000 0.278 94 T C 1.281 175.991 174.700 0.018 0.000 1.011 94 T CA 0.437 62.539 62.100 0.003 0.000 1.014 94 T CB 1.053 69.919 68.868 -0.003 0.000 1.293 94 T HN 0.231 nan 8.240 nan 0.000 0.554 95 T N 1.332 115.901 114.554 0.026 0.000 2.803 95 T HA -0.041 -15.067 4.350 -32.293 0.000 0.269 95 T C 1.649 176.373 174.700 0.041 0.000 1.052 95 T CA 2.091 64.225 62.100 0.058 0.000 1.136 95 T CB -0.677 68.230 68.868 0.066 0.000 0.864 95 T HN 0.958 nan 8.240 nan 0.000 0.467 96 T N -0.289 114.274 114.554 0.015 0.000 3.145 96 T HA 0.275 -14.751 4.350 -32.293 0.000 0.281 96 T C 0.333 175.027 174.700 -0.010 0.000 1.003 96 T CA -0.371 61.728 62.100 -0.002 0.000 0.901 96 T CB 0.103 68.963 68.868 -0.013 0.000 1.112 96 T HN 0.391 nan 8.240 nan 0.000 0.535 97 T N -0.453 114.101 114.554 0.000 0.000 2.879 97 T HA 0.566 -14.460 4.350 -32.293 0.000 0.290 97 T C -0.018 174.688 174.700 0.010 0.000 0.993 97 T CA -0.673 61.425 62.100 -0.002 0.000 0.975 97 T CB 0.590 69.455 68.868 -0.005 0.000 0.981 97 T HN 0.229 nan 8.240 nan 0.000 0.439 98 c N 4.890 123.497 118.600 0.012 0.000 2.676 98 c HA 0.354 -14.452 4.570 -32.293 0.000 0.416 98 c C -1.701 172.408 174.090 0.031 0.000 1.299 98 c CA -0.504 55.844 56.329 0.031 0.000 2.048 98 c CB -0.420 42.107 42.510 0.029 0.000 2.713 98 c HN 0.705 nan 8.230 nan 0.000 0.624 99 P HA 0.105 nan 4.420 nan 0.000 0.266 99 P C -2.452 174.853 177.300 0.007 0.000 1.193 99 P CA -0.489 62.644 63.100 0.055 0.000 0.770 99 P CB -0.262 31.532 31.700 0.156 0.000 0.836 100 P HA 0.001 nan 4.420 nan 0.000 0.262 100 P C 0.958 178.220 177.300 -0.062 0.000 1.182 100 P CA 1.545 64.627 63.100 -0.029 0.000 0.761 100 P CB -0.043 31.642 31.700 -0.025 0.000 0.795 101 G N 1.770 110.534 108.800 -0.061 0.000 2.159 101 G HA2 -0.209 -15.625 3.960 -32.293 0.000 0.256 101 G HA3 -0.209 -15.625 3.960 -32.293 0.000 0.256 101 G C 0.186 175.017 174.900 -0.115 0.000 0.977 101 G CA 0.283 45.334 45.100 -0.081 0.000 0.652 101 G HN 0.815 nan 8.290 nan 0.000 0.531 102 S N -0.738 114.897 115.700 -0.109 0.000 2.578 102 S HA 0.822 -14.084 4.470 -32.293 0.000 0.301 102 S C -0.341 174.244 174.600 -0.025 0.000 1.091 102 S CA 0.091 58.232 58.200 -0.099 0.000 1.032 102 S CB 2.578 65.701 63.200 -0.128 0.000 1.064 102 S HN 0.544 nan 8.310 nan 0.000 0.508 103 T N 3.681 118.235 114.554 -0.000 0.000 2.797 103 T HA 0.571 -14.455 4.350 -32.293 0.000 0.279 103 T C -2.819 171.911 174.700 0.049 0.000 0.991 103 T CA -1.356 60.757 62.100 0.020 0.000 0.979 103 T CB 1.405 70.288 68.868 0.025 0.000 0.943 103 T HN 0.451 nan 8.240 nan 0.000 0.444 104 P HA 0.145 nan 4.420 nan 0.000 0.269 104 P C -0.203 177.168 177.300 0.118 0.000 1.209 104 P CA -0.452 62.685 63.100 0.062 0.000 0.776 104 P CB 0.314 32.007 31.700 -0.012 0.000 0.876 105 S N 3.093 118.918 115.700 0.207 0.000 2.548 105 S HA 0.247 -14.659 4.470 -32.293 0.000 0.277 105 S C -1.542 173.246 174.600 0.314 0.000 1.315 105 S CA -0.901 57.460 58.200 0.268 0.000 1.050 105 S CB 0.324 63.722 63.200 0.330 0.000 0.918 105 S HN 0.372 nan 8.310 nan 0.000 0.497 106 P HA 0.163 nan 4.420 nan 0.000 0.236 106 P C 0.355 177.801 177.300 0.243 0.000 1.177 106 P CA 0.350 63.578 63.100 0.214 0.000 0.773 106 P CB -0.287 31.505 31.700 0.154 0.000 0.878 107 I N -3.345 117.373 120.570 0.246 0.000 3.002 107 I HA 0.760 -14.447 4.170 -32.293 0.000 0.310 107 I C -0.468 175.600 176.117 -0.083 0.000 1.087 107 I CA -1.225 60.164 61.300 0.150 0.000 1.017 107 I CB 2.439 40.664 38.000 0.374 0.000 1.226 107 I HN -0.196 nan 8.210 nan 0.000 0.443 111 G N 0.652 109.533 108.800 0.135 0.000 2.320 111 G HA2 0.568 -14.848 3.960 -32.293 0.000 0.295 111 G HA3 0.568 -14.848 3.960 -32.293 0.000 0.295 111 G C -1.259 173.716 174.900 0.124 0.000 1.332 111 G CA -0.020 45.183 45.100 0.172 0.000 0.827 111 G HN 1.173 nan 8.290 nan 0.000 0.526 112 T N -2.666 111.972 114.554 0.140 0.000 2.918 112 T HA 0.706 -14.320 4.350 -32.293 0.000 0.286 112 T C -0.379 174.446 174.700 0.208 0.000 1.026 112 T CA -0.663 61.528 62.100 0.151 0.000 1.031 112 T CB 1.571 70.510 68.868 0.118 0.000 1.046 112 T HN 0.993 nan 8.240 nan 0.000 0.479 113 c N 1.597 120.364 118.600 0.279 0.000 2.712 113 c HA 0.617 -14.189 4.570 -32.293 0.000 0.308 113 c C -0.356 173.995 174.090 0.435 0.000 1.201 113 c CA -0.846 55.696 56.329 0.355 0.000 1.554 113 c CB 0.826 43.555 42.510 0.364 0.000 2.117 113 c HN 1.148 nan 8.230 nan 0.000 0.480 114 H N 2.343 121.562 119.070 0.249 0.000 2.620 114 H HA 0.303 -14.518 4.556 -32.295 0.000 0.313 114 H C 0.125 175.448 175.328 -0.008 0.000 1.075 114 H CA 0.552 56.660 56.048 0.101 0.000 1.397 114 H CB 0.543 30.327 29.762 0.036 0.000 1.446 114 H HN 0.622 nan 8.280 nan 0.000 0.493 115 N N 6.674 124.838 118.700 -0.893 0.000 2.420 115 N HA 0.103 -14.533 4.740 -32.293 0.000 0.249 115 N C -2.091 172.781 175.510 -1.062 0.000 1.033 115 N CA -2.211 50.015 53.050 -1.374 0.000 0.944 115 N CB 1.318 38.948 38.487 -1.429 0.000 1.113 115 N HN 0.509 nan 8.380 nan 0.000 0.502 116 P HA -0.017 nan 4.420 nan 0.000 0.245 116 P C 0.518 177.516 177.300 -0.504 0.000 1.212 116 P CA 0.732 63.535 63.100 -0.495 0.000 0.774 116 P CB 0.396 31.892 31.700 -0.341 0.000 0.999 117 H N 1.248 120.113 119.070 -0.342 0.000 2.329 117 H HA -0.032 -14.853 4.556 -32.294 0.000 0.306 117 H C 1.404 176.618 175.328 -0.190 0.000 1.062 117 H CA 1.853 57.770 56.048 -0.218 0.000 1.364 117 H CB -0.430 29.206 29.762 -0.208 0.000 1.409 117 H HN 0.304 nan 8.280 nan 0.000 0.519 118 D N -0.835 119.483 120.400 -0.136 0.000 2.349 118 D HA 0.076 -14.660 4.640 -32.293 0.000 0.214 118 D C 1.552 177.776 176.300 -0.127 0.000 1.063 118 D CA 0.698 54.639 54.000 -0.097 0.000 0.847 118 D CB 0.046 40.815 40.800 -0.052 0.000 0.933 118 D HN 0.434 nan 8.370 nan 0.000 0.513 119 G N 0.334 108.999 108.800 -0.225 0.000 2.168 119 G HA2 -0.322 -15.738 3.960 -32.293 0.000 0.263 119 G HA3 -0.322 -15.738 3.960 -32.293 0.000 0.263 119 G C 0.181 175.006 174.900 -0.126 0.000 0.977 119 G CA 0.557 45.569 45.100 -0.146 0.000 0.659 119 G HN 0.505 nan 8.290 nan 0.000 0.533 120 K N 0.317 120.572 120.400 -0.241 0.000 2.139 120 K HA 0.545 -14.511 4.320 -32.293 0.000 0.243 120 K C -0.847 175.578 176.600 -0.292 0.000 0.983 120 K CA -0.858 55.279 56.287 -0.251 0.000 0.890 120 K CB 1.032 33.321 32.500 -0.351 0.000 1.090 120 K HN 0.072 nan 8.250 nan 0.000 0.445 121 D N 0.890 121.124 120.400 -0.276 0.000 2.192 121 D HA 0.297 -14.439 4.640 -32.293 0.000 0.246 121 D C -0.951 175.179 176.300 -0.283 0.000 1.042 121 D CA -0.147 53.795 54.000 -0.098 0.000 0.847 121 D CB 1.102 41.913 40.800 0.017 0.000 1.186 121 D HN 0.295 nan 8.370 nan 0.000 0.461 122 Y N 0.354 120.716 120.300 0.103 0.000 2.499 122 Y HA 0.315 -14.513 4.550 -32.297 0.000 0.347 122 Y C -0.104 175.852 175.900 0.095 0.000 0.987 122 Y CA -1.221 56.951 58.100 0.120 0.000 1.044 122 Y CB 1.786 40.391 38.460 0.241 0.000 1.245 122 Y HN 0.183 nan 8.280 nan 0.000 0.461 123 L N 4.612 125.951 121.223 0.195 0.000 2.319 123 L HA 0.482 -14.554 4.340 -32.293 0.000 0.280 123 L C -1.148 175.738 176.870 0.026 0.000 1.099 123 L CA -0.138 54.752 54.840 0.083 0.000 0.828 123 L CB -0.068 42.017 42.059 0.044 0.000 1.150 123 L HN 0.371 nan 8.230 nan 0.000 0.442 124 I N 3.641 124.153 120.570 -0.097 0.000 2.569 124 I HA 0.392 -14.814 4.170 -32.293 0.000 0.296 124 I C -0.212 175.648 176.117 -0.428 0.000 1.028 124 I CA -0.457 60.650 61.300 -0.321 0.000 1.082 124 I CB 1.791 39.445 38.000 -0.576 0.000 1.264 124 I HN 0.540 nan 8.210 nan 0.000 0.429 125 S N 5.062 120.531 115.700 -0.386 0.000 2.530 125 S HA 0.461 -14.445 4.470 -32.293 0.000 0.322 125 S C -0.640 173.757 174.600 -0.340 0.000 1.085 125 S CA -0.377 57.630 58.200 -0.322 0.000 1.096 125 S CB 0.447 63.583 63.200 -0.106 0.000 0.988 125 S HN 0.322 nan 8.310 nan 0.000 0.466 126 Y N 3.354 123.544 120.300 -0.183 0.000 2.736 126 Y HA 0.194 -14.652 4.550 -32.328 0.000 0.339 126 Y C 1.251 177.077 175.900 -0.124 0.000 1.301 126 Y CA -0.549 57.489 58.100 -0.103 0.000 1.676 126 Y CB -0.216 38.182 38.460 -0.104 0.000 1.725 126 Y HN 0.597 nan 8.280 nan 0.000 0.466 127 H N 1.062 120.179 119.070 0.078 0.000 2.690 127 H HA 0.077 -14.711 4.556 -32.241 0.000 0.365 127 H C -0.366 175.062 175.328 0.166 0.000 1.142 127 H CA 0.147 56.254 56.048 0.097 0.000 1.417 127 H CB 1.019 30.815 29.762 0.057 0.000 1.446 127 H HN 0.469 nan 8.280 nan 0.000 0.599 128 D N 0.716 121.320 120.400 0.339 0.000 2.326 128 D HA 0.234 -14.502 4.640 -32.293 0.000 0.251 128 D C -0.204 176.223 176.300 0.212 0.000 1.023 128 D CA -0.239 53.948 54.000 0.311 0.000 0.966 128 D CB 1.342 42.397 40.800 0.424 0.000 1.156 128 D HN 0.383 nan 8.370 nan 0.000 0.494 129 c N 0.797 119.470 118.600 0.121 0.000 2.411 129 c HA 0.718 -14.088 4.570 -32.293 0.000 0.330 129 c C 0.119 174.249 174.090 0.067 0.000 1.224 129 c CA -0.593 55.791 56.329 0.091 0.000 1.770 129 c CB 0.354 42.920 42.510 0.093 0.000 2.297 129 c HN 0.577 nan 8.230 nan 0.000 0.507 130 c N 0.535 119.178 118.600 0.072 0.000 3.080 130 c HA 0.894 -13.912 4.570 -32.293 0.000 0.307 130 c C 1.030 175.132 174.090 0.021 0.000 1.311 130 c CA 0.396 56.770 56.329 0.074 0.000 1.533 130 c CB 0.907 43.486 42.510 0.116 0.000 1.970 130 c HN 1.312 nan 8.230 nan 0.000 0.467 131 G N 1.235 110.049 108.800 0.024 0.000 2.141 131 G HA2 -0.163 -15.579 3.960 -32.293 0.000 0.242 131 G HA3 -0.163 -15.579 3.960 -32.293 0.000 0.242 131 G C -0.412 174.447 174.900 -0.067 0.000 0.982 131 G CA 0.375 45.469 45.100 -0.011 0.000 0.662 131 G HN 0.749 nan 8.290 nan 0.000 0.527 132 K N 0.289 120.627 120.400 -0.103 0.000 2.477 132 K HA 0.586 -14.470 4.320 -32.293 0.000 0.255 132 K C 0.623 177.217 176.600 -0.011 0.000 0.952 132 K CA -0.251 55.934 56.287 -0.170 0.000 0.826 132 K CB 1.746 33.921 32.500 -0.542 0.000 1.331 132 K HN 0.252 nan 8.250 nan 0.000 0.437 133 T N -1.020 113.549 114.554 0.025 0.000 2.748 133 T HA 0.299 -14.727 4.350 -32.293 0.000 0.304 133 T C 0.548 175.344 174.700 0.160 0.000 1.041 133 T CA -0.844 61.309 62.100 0.088 0.000 1.033 133 T CB 0.690 69.586 68.868 0.047 0.000 0.995 133 T HN 0.606 nan 8.240 nan 0.000 0.536 134 A N 0.269 123.156 122.820 0.110 0.000 2.566 134 A HA 0.151 -14.905 4.320 -32.293 0.000 0.245 134 A C 1.860 179.292 177.584 -0.254 0.000 1.056 134 A CA -0.072 51.985 52.037 0.033 0.000 0.757 134 A CB -0.883 18.200 19.000 0.137 0.000 0.979 134 A HN 1.184 nan 8.150 nan 0.000 0.508 135 c N 2.541 120.805 118.600 -0.559 0.000 2.429 135 c HA 0.228 -14.578 4.570 -32.293 0.000 0.277 135 c C 2.224 175.857 174.090 -0.761 0.000 1.262 135 c CA 1.630 57.577 56.329 -0.637 0.000 1.733 135 c CB -1.545 40.512 42.510 -0.755 0.000 2.010 135 c HN 2.181 nan 8.230 nan 0.000 0.483 136 G N 0.306 108.131 108.800 -1.625 0.000 2.179 136 G HA2 -0.229 -15.645 3.960 -32.293 0.000 0.260 136 G HA3 -0.229 -15.645 3.960 -32.293 0.000 0.260 136 G C 0.103 174.665 174.900 -0.564 0.000 0.977 136 G CA 0.498 44.886 45.100 -1.187 0.000 0.641 136 G HN 0.705 nan 8.290 nan 0.000 0.533 137 R N -1.461 118.791 120.500 -0.413 0.000 2.589 137 R HA 0.627 -14.409 4.340 -32.293 0.000 0.293 137 R C 0.865 177.230 176.300 0.109 0.000 0.963 137 R CA -0.034 56.016 56.100 -0.083 0.000 0.905 137 R CB 1.288 31.527 30.300 -0.101 0.000 1.144 137 R HN 0.659 nan 8.270 nan 0.000 0.459 138 c N 1.982 120.645 118.600 0.105 0.000 3.896 138 c HA -0.138 -14.944 4.570 -32.293 0.000 0.300 138 c C 0.515 174.695 174.090 0.150 0.000 1.322 138 c CA 0.394 56.782 56.329 0.099 0.000 2.130 138 c CB -2.337 40.200 42.510 0.045 0.000 1.363 138 c HN 0.793 nan 8.230 nan 0.000 0.642 139 Q N -0.069 119.852 119.800 0.200 0.000 2.297 139 Q HA 0.445 -14.591 4.340 -32.293 0.000 0.267 139 Q C 0.059 176.047 176.000 -0.019 0.000 1.006 139 Q CA 0.284 56.132 55.803 0.075 0.000 0.896 139 Q CB 0.498 29.283 28.738 0.080 0.000 1.186 139 Q HN 0.810 nan 8.270 nan 0.000 0.392 140 c N 3.454 122.001 118.600 -0.089 0.000 2.667 140 c HA 0.514 -14.292 4.570 -32.293 0.000 0.323 140 c C 0.148 174.166 174.090 -0.120 0.000 1.214 140 c CA -0.768 55.513 56.329 -0.080 0.000 1.721 140 c CB 1.464 43.928 42.510 -0.076 0.000 2.275 140 c HN 0.980 nan 8.230 nan 0.000 0.491 141 N N 0.667 119.312 118.700 -0.092 0.000 2.636 141 N HA 0.158 -14.478 4.740 -32.293 0.000 0.287 141 N C -0.409 175.049 175.510 -0.086 0.000 1.817 141 N CA -0.030 52.953 53.050 -0.111 0.000 0.842 141 N CB 0.503 38.929 38.487 -0.103 0.000 1.353 141 N HN 0.881 nan 8.380 nan 0.000 0.500 142 T N -1.601 112.903 114.554 -0.084 0.000 2.913 142 T HA 0.380 -14.646 4.350 -32.293 0.000 0.287 142 T C 0.429 175.075 174.700 -0.089 0.000 1.008 142 T CA -0.342 61.724 62.100 -0.056 0.000 1.067 142 T CB 1.713 70.572 68.868 -0.015 0.000 0.996 142 T HN 0.062 nan 8.240 nan 0.000 0.513 143 Q N 0.500 120.267 119.800 -0.055 0.000 2.055 143 Q HA 0.172 -14.864 4.340 -32.293 0.000 0.226 143 Q C -0.266 175.720 176.000 -0.024 0.000 0.805 143 Q CA -0.198 55.570 55.803 -0.058 0.000 1.072 143 Q CB 0.812 29.523 28.738 -0.045 0.000 1.219 143 Q HN 0.782 nan 8.270 nan 0.000 0.451 144 T N 1.664 116.217 114.554 -0.002 0.000 2.829 144 T HA 0.110 -14.916 4.350 -32.293 0.000 0.293 144 T C 0.792 175.514 174.700 0.038 0.000 0.970 144 T CA 0.290 62.409 62.100 0.032 0.000 1.168 144 T CB 0.218 69.126 68.868 0.066 0.000 0.911 144 T HN 0.344 nan 8.240 nan 0.000 0.535 145 R N 0.101 120.622 120.500 0.036 0.000 4.000 145 R HA -0.149 -15.185 4.340 -32.293 0.000 0.362 145 R C 0.373 176.693 176.300 0.034 0.000 1.183 145 R CA 0.781 56.907 56.100 0.043 0.000 1.011 145 R CB -0.830 29.508 30.300 0.064 0.000 1.501 145 R HN 0.659 nan 8.270 nan 0.000 0.553 146 E N 1.658 121.864 120.200 0.010 0.000 2.373 146 E HA 0.103 -14.923 4.350 -32.293 0.000 0.267 146 E C -0.245 176.361 176.600 0.010 0.000 1.032 146 E CA 0.388 56.788 56.400 -0.001 0.000 0.889 146 E CB 0.596 30.272 29.700 -0.040 0.000 0.984 146 E HN 0.053 nan 8.360 nan 0.000 0.425 147 R N 3.376 123.884 120.500 0.013 0.000 2.837 147 R HA 0.498 -14.538 4.340 -32.293 0.000 0.271 147 R C -2.327 173.883 176.300 -0.151 0.000 0.993 147 R CA -2.203 53.861 56.100 -0.059 0.000 0.931 147 R CB 0.902 31.166 30.300 -0.059 0.000 1.206 147 R HN 0.407 nan 8.270 nan 0.000 0.474 148 P HA 0.087 nan 4.420 nan 0.000 0.275 148 P C 0.795 177.529 177.300 -0.944 0.000 1.270 148 P CA -0.115 62.539 63.100 -0.743 0.000 0.791 148 P CB 0.346 31.601 31.700 -0.743 0.000 1.089 149 G N -0.622 107.581 108.800 -0.994 0.000 2.559 149 G HA2 -0.225 -15.641 3.960 -32.293 0.000 0.216 149 G HA3 -0.225 -15.641 3.960 -32.293 0.000 0.216 149 G C 0.860 175.717 174.900 -0.071 0.000 1.126 149 G CA 0.488 45.347 45.100 -0.401 0.000 0.778 149 G HN 0.622 nan 8.290 nan 0.000 0.543 150 Y N -0.676 119.600 120.300 -0.039 0.000 2.616 150 Y HA 0.338 -14.479 4.550 -32.279 0.000 0.296 150 Y C 0.955 176.894 175.900 0.065 0.000 1.154 150 Y CA -0.509 57.595 58.100 0.006 0.000 1.325 150 Y CB 0.016 38.466 38.460 -0.016 0.000 1.007 150 Y HN 0.163 nan 8.280 nan 0.000 0.542 151 E N 0.451 120.645 120.200 -0.010 0.000 3.167 151 E HA 0.098 -14.928 4.350 -32.293 0.000 0.212 151 E C -0.196 176.496 176.600 0.154 0.000 1.143 151 E CA -0.438 56.036 56.400 0.123 0.000 1.002 151 E CB -0.122 29.624 29.700 0.078 0.000 1.315 151 E HN 0.306 nan 8.360 nan 0.000 0.422 152 F N 0.431 120.396 119.950 0.025 0.000 2.161 152 F HA -0.153 -14.868 4.527 -32.070 0.000 0.300 152 F C 1.211 176.990 175.800 -0.035 0.000 1.089 152 F CA 1.367 59.326 58.000 -0.069 0.000 1.282 152 F CB 0.066 38.938 39.000 -0.213 0.000 1.010 152 F HN 0.323 nan 8.300 nan 0.000 0.485 153 F N -0.485 119.592 119.950 0.212 0.000 2.811 153 F HA 0.068 -14.769 4.527 -32.274 0.000 0.301 153 F C 1.514 177.291 175.800 -0.039 0.000 1.151 153 F CA 0.405 58.411 58.000 0.010 0.000 1.412 153 F CB -0.392 38.590 39.000 -0.030 0.000 1.113 153 F HN -0.113 nan 8.300 nan 0.000 0.579 154 L N -1.201 120.099 121.223 0.128 0.000 2.667 154 L HA 0.107 -14.929 4.340 -32.293 0.000 0.232 154 L C 0.490 177.404 176.870 0.074 0.000 1.138 154 L CA 0.069 54.961 54.840 0.086 0.000 0.921 154 L CB -0.272 41.836 42.059 0.082 0.000 1.180 154 L HN 0.150 nan 8.230 nan 0.000 0.487 155 H N 1.331 120.364 119.070 -0.062 0.000 2.458 155 H HA 0.155 -14.666 4.556 -32.294 0.000 0.330 155 H C -0.052 175.259 175.328 -0.028 0.000 1.111 155 H CA -0.371 55.616 56.048 -0.101 0.000 1.245 155 H CB 1.407 31.056 29.762 -0.188 0.000 1.456 155 H HN 0.145 nan 8.280 nan 0.000 0.488 156 N N 2.909 121.328 118.700 -0.469 0.000 2.238 156 N HA -0.020 -14.656 4.740 -32.293 0.000 0.235 156 N C -0.839 174.346 175.510 -0.543 0.000 1.209 156 N CA -0.376 52.444 53.050 -0.383 0.000 0.879 156 N CB 0.385 38.708 38.487 -0.274 0.000 1.136 156 N HN 0.445 nan 8.380 nan 0.000 0.517 157 D N 0.497 120.344 120.400 -0.921 0.000 2.358 157 D HA 0.096 -14.640 4.640 -32.293 0.000 0.224 157 D C 0.328 176.334 176.300 -0.490 0.000 1.123 157 D CA 0.055 53.708 54.000 -0.579 0.000 0.833 157 D CB 0.924 41.529 40.800 -0.325 0.000 0.946 157 D HN 0.322 nan 8.370 nan 0.000 0.505 158 V N -1.734 117.809 119.914 -0.618 0.000 2.960 158 V HA 0.509 -14.747 4.120 -32.293 0.000 0.315 158 V C -0.008 175.700 176.094 -0.643 0.000 1.087 158 V CA -1.304 60.661 62.300 -0.559 0.000 0.982 158 V CB 2.059 33.507 31.823 -0.625 0.000 1.039 158 V HN -0.225 nan 8.190 nan 0.000 0.437 159 N N 1.648 120.048 118.700 -0.499 0.000 2.402 159 N HA 0.210 -14.426 4.740 -32.293 0.000 0.252 159 N C 0.025 175.324 175.510 -0.351 0.000 1.118 159 N CA -0.279 52.557 53.050 -0.357 0.000 0.945 159 N CB 0.219 38.594 38.487 -0.187 0.000 1.147 159 N HN 0.878 nan 8.380 nan 0.000 0.495 160 W N 2.193 123.458 121.300 -0.059 0.000 2.961 160 W HA 0.059 4.557 4.660 -0.269 0.000 0.240 160 W C 1.353 177.929 176.519 0.094 0.000 1.305 160 W CA -0.407 56.938 57.345 -0.001 0.000 1.465 160 W CB 0.129 29.571 29.460 -0.029 0.000 1.135 160 W HN 0.565 nan 8.180 nan 0.000 0.688 161 c N 0.938 119.697 118.600 0.264 0.000 2.576 161 c HA -0.074 -14.880 4.570 -32.293 0.000 0.267 161 c C 2.651 176.830 174.090 0.148 0.000 1.364 161 c CA 0.357 56.823 56.329 0.228 0.000 1.723 161 c CB -1.801 40.858 42.510 0.248 0.000 1.778 161 c HN 0.515 nan 8.230 nan 0.000 0.572 162 M N 0.323 119.973 119.600 0.083 0.000 2.346 162 M HA -0.039 -14.935 4.480 -32.293 0.000 0.263 162 M C 1.677 178.025 176.300 0.080 0.000 1.064 162 M CA 2.291 57.613 55.300 0.037 0.000 1.083 162 M CB -0.412 32.158 32.600 -0.050 0.000 1.399 162 M HN 0.209 nan 8.290 nan 0.000 0.435 163 A N 0.473 123.373 122.820 0.132 0.000 2.430 163 A HA 0.303 -14.753 4.320 -32.293 0.000 0.243 163 A C 0.304 177.961 177.584 0.120 0.000 1.254 163 A CA -0.559 51.557 52.037 0.132 0.000 0.914 163 A CB -0.312 18.792 19.000 0.174 0.000 0.998 163 A HN 0.554 nan 8.150 nan 0.000 0.515 164 N N 0.056 118.828 118.700 0.120 0.000 2.399 164 N HA 0.017 -14.619 4.740 -32.293 0.000 0.250 164 N C 0.836 176.392 175.510 0.076 0.000 1.272 164 N CA 0.127 53.239 53.050 0.103 0.000 0.928 164 N CB 0.756 39.310 38.487 0.111 0.000 1.158 164 N HN 0.492 nan 8.380 nan 0.000 0.463 165 E N 0.735 120.972 120.200 0.063 0.000 2.118 165 E HA -0.176 -15.203 4.350 -32.293 0.000 0.195 165 E C 0.074 176.699 176.600 0.043 0.000 0.992 165 E CA 1.096 57.525 56.400 0.047 0.000 0.804 165 E CB 0.222 29.945 29.700 0.038 0.000 0.741 165 E HN 0.409 nan 8.360 nan 0.000 0.458 166 N N -0.465 118.263 118.700 0.046 0.000 2.399 166 N HA 0.035 -14.601 4.740 -32.293 0.000 0.284 166 N C -0.390 175.159 175.510 0.065 0.000 1.025 166 N CA 0.075 53.152 53.050 0.045 0.000 0.885 166 N CB 1.694 40.200 38.487 0.031 0.000 1.339 166 N HN 0.051 nan 8.380 nan 0.000 0.487 167 S N 1.019 116.760 115.700 0.070 0.000 2.603 167 S HA 0.025 -14.881 4.470 -32.293 0.000 0.220 167 S C 0.523 175.193 174.600 0.117 0.000 0.967 167 S CA -0.180 58.075 58.200 0.091 0.000 0.920 167 S CB -0.328 62.914 63.200 0.070 0.000 0.773 167 S HN 0.468 nan 8.310 nan 0.000 0.529 168 T N 3.678 118.294 114.554 0.103 0.000 2.902 168 T HA 0.218 -14.808 4.350 -32.293 0.000 0.301 168 T C -0.500 174.311 174.700 0.186 0.000 1.012 168 T CA -0.142 62.036 62.100 0.129 0.000 1.151 168 T CB -0.084 68.836 68.868 0.086 0.000 0.946 168 T HN 0.381 nan 8.240 nan 0.000 0.542 169 F N 3.526 123.535 119.950 0.099 0.000 2.438 169 F HA 0.334 -14.517 4.527 -32.297 0.000 0.356 169 F C 0.930 176.857 175.800 0.210 0.000 1.099 169 F CA -0.548 57.531 58.000 0.131 0.000 1.185 169 F CB 0.765 39.818 39.000 0.088 0.000 1.115 169 F HN 0.726 nan 8.300 nan 0.000 0.526 170 H N 4.934 123.578 119.070 -0.709 0.000 2.367 170 H HA 0.291 -14.531 4.556 -32.297 0.000 0.304 170 H C -0.100 174.815 175.328 -0.688 0.000 1.023 170 H CA 1.133 56.874 56.048 -0.513 0.000 1.342 170 H CB 0.438 30.046 29.762 -0.256 0.000 1.486 170 H HN 0.709 nan 8.280 nan 0.000 0.596 171 c N -1.908 116.148 118.600 -0.907 0.000 3.295 171 c HA 0.692 -14.114 4.570 -32.293 0.000 0.341 171 c C -0.330 173.647 174.090 -0.189 0.000 1.418 171 c CA -0.368 55.650 56.329 -0.519 0.000 1.240 171 c CB 1.375 43.690 42.510 -0.325 0.000 1.562 171 c HN 0.491 nan 8.230 nan 0.000 0.457 172 T N -0.252 114.358 114.554 0.093 0.000 2.901 172 T HA 0.849 -14.177 4.350 -32.293 0.000 0.293 172 T C -0.648 174.123 174.700 0.119 0.000 1.084 172 T CA 0.314 62.541 62.100 0.211 0.000 1.008 172 T CB 2.093 71.159 68.868 0.331 0.000 1.170 172 T HN 1.389 nan 8.240 nan 0.000 0.509 173 T N 0.343 114.995 114.554 0.164 0.000 2.645 173 T HA 0.658 -14.368 4.350 -32.293 0.000 0.300 173 T C -1.674 173.160 174.700 0.223 0.000 1.210 173 T CA -0.465 61.722 62.100 0.145 0.000 1.034 173 T CB 1.310 70.248 68.868 0.116 0.000 1.537 173 T HN 0.521 nan 8.240 nan 0.000 0.492 174 S N 1.241 117.059 115.700 0.197 0.000 2.745 174 S HA 0.542 -14.364 4.470 -32.293 0.000 0.283 174 S C -0.954 173.615 174.600 -0.052 0.000 1.170 174 S CA -0.527 57.711 58.200 0.063 0.000 1.119 174 S CB 1.147 64.477 63.200 0.217 0.000 1.035 174 S HN 0.577 nan 8.310 nan 0.000 0.483 175 V N 4.039 123.900 119.914 -0.088 0.000 2.383 175 V HA 0.358 -14.898 4.120 -32.293 0.000 0.275 175 V C -0.053 175.980 176.094 -0.100 0.000 1.036 175 V CA -0.783 61.488 62.300 -0.048 0.000 0.889 175 V CB 1.241 33.092 31.823 0.048 0.000 0.985 175 V HN 0.726 nan 8.190 nan 0.000 0.459 176 L N 6.280 127.450 121.223 -0.088 0.000 2.369 176 L HA 0.261 -14.775 4.340 -32.293 0.000 0.279 176 L C 0.832 177.699 176.870 -0.006 0.000 1.108 176 L CA 0.821 55.623 54.840 -0.064 0.000 0.852 176 L CB 1.219 43.232 42.059 -0.077 0.000 1.169 176 L HN 0.494 nan 8.230 nan 0.000 0.452 177 V N 4.638 124.563 119.914 0.017 0.000 2.379 177 V HA 0.462 -14.794 4.120 -32.293 0.000 0.243 177 V C 1.201 177.339 176.094 0.073 0.000 1.035 177 V CA 1.167 63.486 62.300 0.032 0.000 1.035 177 V CB -0.638 31.194 31.823 0.016 0.000 0.673 177 V HN 1.009 nan 8.190 nan 0.000 0.457 178 G N -1.434 107.449 108.800 0.140 0.000 2.333 178 G HA2 0.273 -15.143 3.960 -32.293 0.000 0.288 178 G HA3 0.273 -15.143 3.960 -32.293 0.000 0.288 178 G C -1.474 173.567 174.900 0.235 0.000 1.286 178 G CA -0.924 44.292 45.100 0.193 0.000 0.865 178 G HN 0.085 nan 8.290 nan 0.000 0.506 179 L N 1.170 122.441 121.223 0.081 0.000 2.483 179 L HA 0.467 -14.569 4.340 -32.293 0.000 0.276 179 L C 1.544 178.358 176.870 -0.094 0.000 1.213 179 L CA 0.013 54.744 54.840 -0.181 0.000 0.843 179 L CB 0.776 42.702 42.059 -0.221 0.000 1.107 179 L HN 0.926 nan 8.230 nan 0.000 0.487 180 A N 3.831 126.572 122.820 -0.132 0.000 2.520 180 A HA 0.094 -14.962 4.320 -32.293 0.000 0.235 180 A C 0.109 177.664 177.584 -0.048 0.000 1.065 180 A CA -0.088 51.919 52.037 -0.051 0.000 0.764 180 A CB -0.045 18.931 19.000 -0.040 0.000 1.002 180 A HN 0.698 nan 8.150 nan 0.000 0.502 181 K N 1.952 122.339 120.400 -0.021 0.000 2.401 181 K HA 0.180 -14.876 4.320 -32.293 0.000 0.278 181 K C 0.426 177.014 176.600 -0.021 0.000 1.018 181 K CA 0.124 56.399 56.287 -0.019 0.000 0.981 181 K CB 0.413 32.907 32.500 -0.009 0.000 0.933 181 K HN 0.901 nan 8.250 nan 0.000 0.477 182 N N 0.000 118.687 118.700 -0.022 0.000 1.763 182 N HA 0.000 -14.636 4.740 -32.293 0.000 0.220 182 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 182 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 182 N HN 0.000 nan 8.380 nan 0.000 0.667