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 1jhe_1_B DATA FIRST_RESID 75 DATA SEQUENCE GLPLVGRVAA GEPLPAQWHI EGHYQVDPSL FKPNADFLLR VSGMSMKDIG DATA SEQUENCE IMDGDLLAVH KTQDVRNGQV VVARIDDAVT VARLKKQGNK VELLPENSEF DATA SEQUENCE KPIVVDLRQQ SFTIEGLAVG VIRN 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 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G C 0.000 175.003 174.900 0.173 0.000 0.946 75 G CA 0.000 45.165 45.100 0.109 0.000 0.502 76 L N 2.832 124.198 121.223 0.240 0.000 2.410 76 L HA 0.552 4.892 4.340 -0.000 0.000 0.270 76 L C -2.515 174.496 176.870 0.235 0.000 0.983 76 L CA -2.111 52.857 54.840 0.212 0.000 0.822 76 L CB 3.348 45.499 42.059 0.154 0.000 1.285 76 L HN 0.178 nan 8.230 nan 0.000 0.409 77 P HA 0.205 nan 4.420 nan 0.000 0.288 77 P C -1.258 176.025 177.300 -0.030 0.000 1.267 77 P CA -0.615 62.426 63.100 -0.098 0.000 0.815 77 P CB 2.195 33.863 31.700 -0.052 0.000 0.989 78 L N 5.143 126.312 121.223 -0.091 0.000 2.289 78 L HA 0.318 4.658 4.340 -0.000 0.000 0.285 78 L C 0.536 177.330 176.870 -0.127 0.000 1.049 78 L CA -0.178 54.646 54.840 -0.026 0.000 0.804 78 L CB 1.269 43.391 42.059 0.106 0.000 1.195 78 L HN 0.282 nan 8.230 nan 0.000 0.428 79 V N 2.241 122.041 119.914 -0.191 0.000 3.017 79 V HA 0.902 5.022 4.120 -0.000 0.000 0.354 79 V C 0.341 176.198 176.094 -0.394 0.000 1.389 79 V CA 0.314 62.461 62.300 -0.256 0.000 1.163 79 V CB -0.566 31.118 31.823 -0.232 0.000 1.178 79 V HN 1.214 nan 8.190 nan 0.000 0.547 80 G N 1.127 109.714 108.800 -0.355 0.000 2.316 80 G HA2 0.123 4.083 3.960 -0.000 0.000 0.349 80 G HA3 0.123 4.083 3.960 -0.000 0.000 0.349 80 G C -0.865 173.871 174.900 -0.273 0.000 1.274 80 G CA -0.516 44.418 45.100 -0.277 0.000 1.018 80 G HN 0.623 nan 8.290 nan 0.000 0.486 81 R N -1.504 118.959 120.500 -0.062 0.000 2.902 81 R HA 0.867 5.206 4.340 -0.000 0.000 0.258 81 R C -0.990 175.382 176.300 0.120 0.000 1.071 81 R CA -0.835 55.256 56.100 -0.015 0.000 1.024 81 R CB 2.258 32.578 30.300 0.034 0.000 1.184 81 R HN 1.167 nan 8.270 nan 0.000 0.492 82 V N -0.061 119.893 119.914 0.065 0.000 2.808 82 V HA 0.681 4.800 4.120 -0.000 0.000 0.308 82 V C -1.211 174.917 176.094 0.056 0.000 1.099 82 V CA -0.633 61.740 62.300 0.122 0.000 0.920 82 V CB 1.917 33.788 31.823 0.080 0.000 1.014 82 V HN 0.964 nan 8.190 nan 0.000 0.425 83 A N 5.013 127.870 122.820 0.062 0.000 2.328 83 A HA 0.809 5.129 4.320 -0.000 0.000 0.284 83 A C 0.530 178.108 177.584 -0.009 0.000 1.160 83 A CA 0.121 52.174 52.037 0.027 0.000 0.818 83 A CB 1.108 20.132 19.000 0.041 0.000 1.087 83 A HN 2.035 nan 8.150 nan 0.000 0.504 84 A N 2.660 125.450 122.820 -0.050 0.000 3.293 84 A HA 0.628 4.948 4.320 -0.000 0.000 0.282 84 A C 0.787 178.251 177.584 -0.201 0.000 1.394 84 A CA 0.481 52.444 52.037 -0.122 0.000 1.118 84 A CB -0.905 18.011 19.000 -0.141 0.000 1.133 84 A HN 2.077 nan 8.150 nan 0.000 0.627 85 G N -0.660 108.081 108.800 -0.098 0.000 2.593 85 G HA2 0.257 4.217 3.960 -0.000 0.000 0.103 85 G HA3 0.257 4.217 3.960 -0.000 0.000 0.103 85 G C -1.124 173.835 174.900 0.098 0.000 1.103 85 G CA -0.511 44.584 45.100 -0.007 0.000 1.109 85 G HN 0.128 nan 8.290 nan 0.000 0.516 86 E N 3.090 123.379 120.200 0.149 0.000 2.265 86 E HA 0.276 4.625 4.350 -0.000 0.000 0.272 86 E C -1.836 174.805 176.600 0.069 0.000 1.067 86 E CA -1.500 54.964 56.400 0.107 0.000 0.900 86 E CB 0.622 30.382 29.700 0.100 0.000 1.017 86 E HN 0.214 nan 8.360 nan 0.000 0.431 87 P HA -0.108 nan 4.420 nan 0.000 0.259 87 P C -0.125 177.194 177.300 0.032 0.000 1.163 87 P CA 0.494 63.617 63.100 0.038 0.000 0.760 87 P CB 0.149 31.864 31.700 0.026 0.000 0.762 88 L N 4.967 126.210 121.223 0.035 0.000 2.334 88 L HA 0.799 5.138 4.340 -0.000 0.000 0.272 88 L C -2.640 174.237 176.870 0.012 0.000 1.020 88 L CA -2.700 52.158 54.840 0.030 0.000 0.812 88 L CB 2.367 44.453 42.059 0.046 0.000 1.264 88 L HN 0.135 nan 8.230 nan 0.000 0.439 89 P HA 0.481 nan 4.420 nan 0.000 0.276 89 P C -1.391 175.890 177.300 -0.031 0.000 1.244 89 P CA -0.344 62.733 63.100 -0.039 0.000 0.801 89 P CB 1.673 33.353 31.700 -0.034 0.000 1.006 90 A N 1.582 124.339 122.820 -0.105 0.000 2.580 90 A HA 0.320 4.639 4.320 -0.000 0.000 0.301 90 A C -1.373 176.041 177.584 -0.284 0.000 1.054 90 A CA -0.615 51.368 52.037 -0.090 0.000 0.751 90 A CB 0.792 19.840 19.000 0.080 0.000 1.275 90 A HN 0.500 nan 8.150 nan 0.000 0.403 91 Q N 2.259 121.985 119.800 -0.122 0.000 2.368 91 Q HA 0.365 4.705 4.340 -0.000 0.000 0.263 91 Q C -1.126 174.903 176.000 0.049 0.000 1.009 91 Q CA -0.451 55.276 55.803 -0.127 0.000 0.818 91 Q CB 1.500 30.235 28.738 -0.006 0.000 1.239 91 Q HN 0.686 nan 8.270 nan 0.000 0.464 92 W N 3.035 124.286 121.300 -0.082 0.000 2.238 92 W HA 0.223 4.883 4.660 -0.001 0.000 0.321 92 W C 0.359 176.811 176.519 -0.112 0.000 1.293 92 W CA -0.375 56.855 57.345 -0.190 0.000 1.204 92 W CB 0.113 29.453 29.460 -0.200 0.000 1.167 92 W HN 0.681 nan 8.180 nan 0.000 0.553 93 H N -1.116 118.055 119.070 0.169 0.000 3.046 93 H HA 0.463 5.019 4.556 0.001 0.000 0.363 93 H C -0.691 174.652 175.328 0.025 0.000 1.203 93 H CA -1.413 54.677 56.048 0.070 0.000 1.169 93 H CB 0.077 29.868 29.762 0.049 0.000 1.851 93 H HN 0.105 nan 8.280 nan 0.000 0.546 94 I N 1.330 121.963 120.570 0.104 0.000 2.943 94 I HA -0.061 4.108 4.170 -0.000 0.000 0.296 94 I C 0.905 177.041 176.117 0.033 0.000 1.220 94 I CA 0.680 61.982 61.300 0.004 0.000 1.409 94 I CB -0.041 37.969 38.000 0.017 0.000 1.374 94 I HN 0.773 nan 8.210 nan 0.000 0.545 95 E N 3.748 123.913 120.200 -0.059 0.000 2.244 95 E HA 0.304 4.654 4.350 -0.000 0.000 0.196 95 E C 0.929 177.476 176.600 -0.089 0.000 0.939 95 E CA 0.461 56.845 56.400 -0.026 0.000 0.884 95 E CB 0.539 30.216 29.700 -0.038 0.000 0.850 95 E HN 0.878 nan 8.360 nan 0.000 0.481 96 G N -0.506 108.167 108.800 -0.212 0.000 2.600 96 G HA2 0.329 4.289 3.960 -0.000 0.000 0.293 96 G HA3 0.329 4.289 3.960 -0.000 0.000 0.293 96 G C -1.684 172.886 174.900 -0.551 0.000 1.408 96 G CA -0.688 44.226 45.100 -0.310 0.000 0.782 96 G HN 0.033 nan 8.290 nan 0.000 0.482 97 H N -0.363 118.502 119.070 -0.342 0.000 2.744 97 H HA 0.379 4.935 4.556 -0.001 0.000 0.339 97 H C -1.302 173.793 175.328 -0.389 0.000 1.004 97 H CA -0.243 55.657 56.048 -0.246 0.000 1.257 97 H CB 1.823 31.520 29.762 -0.108 0.000 1.552 97 H HN 0.390 nan 8.280 nan 0.000 0.522 98 Y N 1.843 122.206 120.300 0.105 0.000 2.342 98 Y HA 0.101 4.651 4.550 0.000 0.000 0.338 98 Y C 0.737 176.686 175.900 0.082 0.000 0.965 98 Y CA -0.841 57.300 58.100 0.069 0.000 1.159 98 Y CB 1.240 39.718 38.460 0.030 0.000 1.157 98 Y HN 0.393 nan 8.280 nan 0.000 0.486 99 Q N 3.751 123.657 119.800 0.177 0.000 2.780 99 Q HA 0.185 4.525 4.340 -0.000 0.000 0.234 99 Q C -0.915 175.163 176.000 0.129 0.000 1.355 99 Q CA 0.015 55.892 55.803 0.124 0.000 0.919 99 Q CB -0.050 28.734 28.738 0.076 0.000 1.645 99 Q HN 0.408 nan 8.270 nan 0.000 0.568 100 V N 1.713 121.717 119.914 0.150 0.000 2.525 100 V HA 0.086 4.206 4.120 -0.000 0.000 0.299 100 V C -0.071 176.107 176.094 0.139 0.000 1.034 100 V CA -1.210 61.176 62.300 0.143 0.000 0.863 100 V CB 2.183 34.118 31.823 0.187 0.000 0.999 100 V HN 0.412 nan 8.190 nan 0.000 0.423 101 D N 8.122 128.577 120.400 0.091 0.000 2.455 101 D HA 0.024 4.664 4.640 -0.000 0.000 0.265 101 D C -0.898 175.479 176.300 0.128 0.000 1.284 101 D CA -1.331 52.714 54.000 0.074 0.000 0.944 101 D CB 1.348 42.159 40.800 0.019 0.000 1.121 101 D HN 0.315 nan 8.370 nan 0.000 0.525 102 P HA -0.107 nan 4.420 nan 0.000 0.229 102 P C 0.742 178.162 177.300 0.201 0.000 1.150 102 P CA 0.520 63.748 63.100 0.213 0.000 0.765 102 P CB 0.342 32.122 31.700 0.134 0.000 0.783 103 S N -0.173 115.584 115.700 0.094 0.000 2.470 103 S HA 0.070 4.540 4.470 -0.000 0.000 0.225 103 S C 1.881 176.455 174.600 -0.043 0.000 1.006 103 S CA 0.305 58.523 58.200 0.031 0.000 0.934 103 S CB -0.784 62.418 63.200 0.003 0.000 0.778 103 S HN 0.165 nan 8.310 nan 0.000 0.517 104 L N 0.323 121.460 121.223 -0.145 0.000 2.263 104 L HA -0.071 4.269 4.340 -0.000 0.000 0.216 104 L C -0.005 176.529 176.870 -0.559 0.000 1.111 104 L CA 0.866 55.462 54.840 -0.407 0.000 0.773 104 L CB -0.449 41.235 42.059 -0.624 0.000 0.906 104 L HN 0.236 nan 8.230 nan 0.000 0.439 105 F N -0.713 119.205 119.950 -0.054 0.000 2.425 105 F HA 0.443 4.970 4.527 -0.000 0.000 0.331 105 F C 0.240 175.990 175.800 -0.083 0.000 1.085 105 F CA -0.821 57.138 58.000 -0.068 0.000 1.028 105 F CB 1.014 39.968 39.000 -0.077 0.000 1.177 105 F HN -0.371 nan 8.300 nan 0.000 0.487 106 K N 2.595 123.046 120.400 0.084 0.000 2.604 106 K HA 0.453 4.772 4.320 -0.000 0.000 0.247 106 K C -2.588 173.996 176.600 -0.027 0.000 0.956 106 K CA -1.654 54.630 56.287 -0.006 0.000 0.896 106 K CB 1.070 33.556 32.500 -0.022 0.000 1.131 106 K HN 0.189 nan 8.250 nan 0.000 0.440 107 P HA 0.123 nan 4.420 nan 0.000 0.271 107 P C -0.779 176.391 177.300 -0.217 0.000 1.233 107 P CA -0.536 62.386 63.100 -0.297 0.000 0.789 107 P CB 0.478 31.740 31.700 -0.729 0.000 0.951 108 N N -0.228 118.348 118.700 -0.207 0.000 2.345 108 N HA 0.232 4.971 4.740 -0.000 0.000 0.243 108 N C -0.131 175.394 175.510 0.025 0.000 1.246 108 N CA 0.218 53.259 53.050 -0.016 0.000 0.863 108 N CB -0.030 38.466 38.487 0.014 0.000 1.096 108 N HN 0.448 nan 8.380 nan 0.000 0.446 109 A N 1.007 123.866 122.820 0.064 0.000 2.366 109 A HA 0.193 4.513 4.320 -0.000 0.000 0.272 109 A C 0.302 177.875 177.584 -0.018 0.000 1.135 109 A CA -0.473 51.496 52.037 -0.113 0.000 0.804 109 A CB 0.372 19.136 19.000 -0.393 0.000 1.064 109 A HN 0.712 nan 8.150 nan 0.000 0.499 110 D N 0.711 121.087 120.400 -0.041 0.000 2.431 110 D HA 0.201 4.841 4.640 -0.000 0.000 0.235 110 D C 0.054 176.455 176.300 0.168 0.000 0.980 110 D CA 1.423 55.496 54.000 0.122 0.000 0.912 110 D CB 0.227 41.187 40.800 0.267 0.000 1.056 110 D HN 0.604 nan 8.370 nan 0.000 0.494 111 F N -0.734 119.166 119.950 -0.083 0.000 2.715 111 F HA 0.620 5.147 4.527 -0.000 0.000 0.318 111 F C -1.553 174.126 175.800 -0.201 0.000 1.141 111 F CA -1.351 56.574 58.000 -0.125 0.000 0.950 111 F CB 0.984 39.896 39.000 -0.147 0.000 1.374 111 F HN -0.389 nan 8.300 nan 0.000 0.477 112 L N 1.775 122.964 121.223 -0.057 0.000 2.354 112 L HA 0.743 5.082 4.340 -0.000 0.000 0.264 112 L C -1.204 175.562 176.870 -0.173 0.000 1.008 112 L CA -0.898 53.820 54.840 -0.203 0.000 0.819 112 L CB 2.323 44.284 42.059 -0.164 0.000 1.339 112 L HN 0.592 nan 8.230 nan 0.000 0.420 113 L N 1.727 122.802 121.223 -0.246 0.000 2.436 113 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 113 L C -0.528 176.227 176.870 -0.193 0.000 0.974 113 L CA -0.630 54.050 54.840 -0.267 0.000 0.826 113 L CB 2.440 44.303 42.059 -0.327 0.000 1.291 113 L HN 0.525 nan 8.230 nan 0.000 0.406 114 R N 1.639 122.050 120.500 -0.148 0.000 2.296 114 R HA 0.397 4.737 4.340 -0.000 0.000 0.323 114 R C -0.684 175.568 176.300 -0.080 0.000 1.067 114 R CA -0.335 55.704 56.100 -0.102 0.000 0.946 114 R CB 0.810 31.073 30.300 -0.062 0.000 0.991 114 R HN 0.415 nan 8.270 nan 0.000 0.448 115 V N 3.360 123.226 119.914 -0.081 0.000 2.811 115 V HA 0.127 4.247 4.120 -0.000 0.000 0.302 115 V C 0.262 176.332 176.094 -0.040 0.000 1.063 115 V CA 0.168 62.431 62.300 -0.062 0.000 1.088 115 V CB 1.539 33.318 31.823 -0.074 0.000 0.982 115 V HN 0.777 nan 8.190 nan 0.000 0.485 116 S N 2.545 118.229 115.700 -0.027 0.000 2.789 116 S HA 0.761 5.231 4.470 -0.000 0.000 0.286 116 S C -0.262 174.328 174.600 -0.017 0.000 1.153 116 S CA 0.374 58.568 58.200 -0.011 0.000 1.084 116 S CB 0.432 63.638 63.200 0.010 0.000 1.036 116 S HN 1.751 nan 8.310 nan 0.000 0.484 117 G N 3.918 112.705 108.800 -0.023 0.000 2.392 117 G HA2 0.072 4.032 3.960 -0.000 0.000 0.677 117 G HA3 0.072 4.032 3.960 -0.000 0.000 0.677 117 G C -0.322 174.519 174.900 -0.098 0.000 1.334 117 G CA -0.571 44.505 45.100 -0.039 0.000 0.961 117 G HN 0.520 nan 8.290 nan 0.000 0.616 118 M N 1.506 121.014 119.600 -0.153 0.000 2.405 118 M HA 0.162 4.641 4.480 -0.000 0.000 0.292 118 M C 2.341 178.366 176.300 -0.458 0.000 1.111 118 M CA 0.805 55.995 55.300 -0.184 0.000 0.979 118 M CB -0.102 32.491 32.600 -0.011 0.000 1.426 118 M HN 0.987 nan 8.290 nan 0.000 0.509 119 S N 0.620 115.836 115.700 -0.806 0.000 2.400 119 S HA -0.106 4.364 4.470 -0.000 0.000 0.232 119 S C 1.528 175.887 174.600 -0.401 0.000 1.025 119 S CA 1.096 58.701 58.200 -0.991 0.000 0.993 119 S CB -0.100 62.635 63.200 -0.776 0.000 0.808 119 S HN 0.428 nan 8.310 nan 0.000 0.478 120 M N 1.643 121.092 119.600 -0.253 0.000 2.383 120 M HA 0.246 4.725 4.480 -0.000 0.000 0.247 120 M C 1.675 177.919 176.300 -0.094 0.000 1.117 120 M CA 0.314 55.532 55.300 -0.136 0.000 0.995 120 M CB -0.462 32.075 32.600 -0.105 0.000 1.480 120 M HN 0.660 nan 8.290 nan 0.000 0.485 121 K N 0.197 120.538 120.400 -0.098 0.000 2.286 121 K HA -0.190 4.130 4.320 -0.000 0.000 0.203 121 K C 0.713 177.295 176.600 -0.029 0.000 1.045 121 K CA 1.668 57.923 56.287 -0.053 0.000 0.935 121 K CB -0.154 32.325 32.500 -0.035 0.000 0.737 121 K HN 0.137 nan 8.250 nan 0.000 0.460 122 D N 1.388 121.774 120.400 -0.024 0.000 2.269 122 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 122 D C 1.638 177.931 176.300 -0.012 0.000 0.963 122 D CA 1.120 55.115 54.000 -0.009 0.000 0.864 122 D CB 0.058 40.858 40.800 0.001 0.000 0.936 122 D HN 0.633 nan 8.370 nan 0.000 0.505 123 I N -4.056 116.502 120.570 -0.020 0.000 3.891 123 I HA 0.426 4.595 4.170 -0.000 0.000 0.331 123 I C 1.135 177.240 176.117 -0.019 0.000 1.406 123 I CA -0.013 61.277 61.300 -0.016 0.000 1.139 123 I CB 0.346 38.336 38.000 -0.016 0.000 1.056 123 I HN -0.068 nan 8.210 nan 0.000 0.399 124 G N 2.080 110.867 108.800 -0.022 0.000 2.175 124 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 124 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 124 G C 0.107 174.988 174.900 -0.031 0.000 0.982 124 G CA -0.001 45.085 45.100 -0.023 0.000 0.641 124 G HN 0.466 nan 8.290 nan 0.000 0.527 125 I N 2.553 123.099 120.570 -0.041 0.000 2.379 125 I HA 0.357 4.526 4.170 -0.000 0.000 0.290 125 I C 0.538 176.621 176.117 -0.056 0.000 1.063 125 I CA -0.059 61.209 61.300 -0.053 0.000 1.351 125 I CB 0.711 38.673 38.000 -0.063 0.000 1.410 125 I HN -0.001 nan 8.210 nan 0.000 0.505 126 M N 4.523 124.092 119.600 -0.051 0.000 2.508 126 M HA 0.269 4.748 4.480 -0.000 0.000 0.327 126 M C -0.385 175.887 176.300 -0.047 0.000 1.160 126 M CA -0.944 54.330 55.300 -0.044 0.000 0.980 126 M CB 1.231 33.812 32.600 -0.032 0.000 1.693 126 M HN 0.411 nan 8.290 nan 0.000 0.452 127 D N 0.822 121.199 120.400 -0.039 0.000 2.493 127 D HA 0.336 4.975 4.640 -0.000 0.000 0.240 127 D C 1.207 177.489 176.300 -0.029 0.000 1.142 127 D CA 2.181 56.161 54.000 -0.033 0.000 0.872 127 D CB 0.509 41.300 40.800 -0.015 0.000 1.173 127 D HN 0.845 nan 8.370 nan 0.000 0.467 128 G N 3.036 111.816 108.800 -0.034 0.000 2.232 128 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.226 128 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.226 128 G C 0.073 174.941 174.900 -0.054 0.000 0.996 128 G CA 0.022 45.101 45.100 -0.034 0.000 0.626 128 G HN 0.629 nan 8.290 nan 0.000 0.509 129 D N 0.576 120.937 120.400 -0.064 0.000 2.362 129 D HA 0.529 5.169 4.640 -0.000 0.000 0.242 129 D C 0.889 177.118 176.300 -0.119 0.000 1.132 129 D CA 0.018 53.966 54.000 -0.085 0.000 0.907 129 D CB 0.817 41.571 40.800 -0.077 0.000 1.195 129 D HN 0.299 nan 8.370 nan 0.000 0.429 130 L N 1.815 122.943 121.223 -0.159 0.000 2.275 130 L HA 0.301 4.640 4.340 -0.000 0.000 0.288 130 L C -0.266 176.473 176.870 -0.219 0.000 1.046 130 L CA -0.897 53.814 54.840 -0.215 0.000 0.805 130 L CB 0.867 42.734 42.059 -0.320 0.000 1.193 130 L HN 0.116 nan 8.230 nan 0.000 0.426 131 L N 4.074 125.159 121.223 -0.231 0.000 2.257 131 L HA 0.580 4.920 4.340 -0.000 0.000 0.290 131 L C 0.281 176.924 176.870 -0.378 0.000 1.044 131 L CA 0.018 54.704 54.840 -0.256 0.000 0.810 131 L CB 1.213 43.150 42.059 -0.205 0.000 1.193 131 L HN 0.665 nan 8.230 nan 0.000 0.425 132 A N 5.304 127.842 122.820 -0.470 0.000 2.366 132 A HA 0.660 4.980 4.320 -0.000 0.000 0.272 132 A C -0.749 176.461 177.584 -0.623 0.000 1.135 132 A CA -0.343 51.286 52.037 -0.680 0.000 0.804 132 A CB 0.393 18.686 19.000 -1.179 0.000 1.064 132 A HN 0.574 nan 8.150 nan 0.000 0.499 133 V N 2.654 122.090 119.914 -0.797 0.000 2.760 133 V HA 0.303 4.423 4.120 -0.000 0.000 0.309 133 V C -0.710 175.011 176.094 -0.621 0.000 1.077 133 V CA -0.634 61.198 62.300 -0.780 0.000 0.910 133 V CB 1.792 32.927 31.823 -1.147 0.000 1.008 133 V HN 1.011 nan 8.190 nan 0.000 0.424 134 H N 3.362 122.237 119.070 -0.324 0.000 2.519 134 H HA 0.386 4.942 4.556 -0.000 0.000 0.316 134 H C 0.023 175.372 175.328 0.034 0.000 1.065 134 H CA -0.448 55.530 56.048 -0.115 0.000 1.264 134 H CB 1.035 30.765 29.762 -0.053 0.000 1.413 134 H HN 0.638 nan 8.280 nan 0.000 0.465 135 K N 4.774 125.069 120.400 -0.176 0.000 2.307 135 K HA 0.114 4.434 4.320 -0.000 0.000 0.285 135 K C -0.597 175.835 176.600 -0.281 0.000 1.073 135 K CA 0.225 56.492 56.287 -0.032 0.000 0.996 135 K CB -0.152 32.413 32.500 0.108 0.000 0.994 135 K HN 0.722 nan 8.250 nan 0.000 0.452 136 T N 1.580 116.048 114.554 -0.143 0.000 2.864 136 T HA 0.202 4.551 4.350 -0.000 0.000 0.299 136 T C -0.105 174.598 174.700 0.004 0.000 1.166 136 T CA -0.577 61.470 62.100 -0.089 0.000 1.007 136 T CB 1.764 70.604 68.868 -0.046 0.000 1.219 136 T HN 0.501 nan 8.240 nan 0.000 0.506 137 Q N 0.836 120.649 119.800 0.021 0.000 2.246 137 Q HA 0.198 4.538 4.340 -0.000 0.000 0.222 137 Q C -0.499 175.537 176.000 0.060 0.000 0.851 137 Q CA 0.238 56.067 55.803 0.043 0.000 0.945 137 Q CB 0.622 29.381 28.738 0.035 0.000 1.122 137 Q HN 0.842 nan 8.270 nan 0.000 0.508 138 D N 0.191 120.625 120.400 0.057 0.000 2.502 138 D HA 0.404 5.044 4.640 -0.000 0.000 0.249 138 D C -0.042 176.298 176.300 0.066 0.000 1.092 138 D CA -0.772 53.264 54.000 0.060 0.000 0.839 138 D CB 2.288 43.118 40.800 0.050 0.000 1.264 138 D HN -0.134 nan 8.370 nan 0.000 0.511 139 V N -0.496 119.458 119.914 0.067 0.000 3.114 139 V HA 0.776 4.896 4.120 -0.000 0.000 0.308 139 V C -0.839 175.286 176.094 0.051 0.000 1.168 139 V CA -1.312 61.027 62.300 0.065 0.000 1.015 139 V CB 2.132 34.002 31.823 0.077 0.000 1.050 139 V HN 0.797 nan 8.190 nan 0.000 0.433 140 R N 1.188 121.714 120.500 0.043 0.000 2.732 140 R HA 0.631 4.970 4.340 -0.000 0.000 0.278 140 R C -0.196 176.121 176.300 0.028 0.000 0.976 140 R CA -0.748 55.370 56.100 0.031 0.000 0.963 140 R CB 0.775 31.090 30.300 0.025 0.000 1.150 140 R HN 0.715 nan 8.270 nan 0.000 0.478 141 N N 0.241 118.952 118.700 0.020 0.000 2.187 141 N HA -0.031 4.709 4.740 -0.000 0.000 0.236 141 N C 1.263 176.784 175.510 0.019 0.000 1.244 141 N CA 2.308 55.367 53.050 0.016 0.000 0.850 141 N CB 0.051 38.542 38.487 0.008 0.000 1.090 141 N HN 0.938 nan 8.380 nan 0.000 0.450 142 G N -0.667 108.145 108.800 0.019 0.000 2.322 142 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 142 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 142 G C 0.276 175.189 174.900 0.021 0.000 0.992 142 G CA 0.898 46.009 45.100 0.018 0.000 0.624 142 G HN 0.639 nan 8.290 nan 0.000 0.543 143 Q N -0.805 119.011 119.800 0.027 0.000 2.414 143 Q HA 0.595 4.935 4.340 -0.000 0.000 0.206 143 Q C -0.147 175.871 176.000 0.030 0.000 1.058 143 Q CA -0.239 55.581 55.803 0.028 0.000 1.025 143 Q CB 1.451 30.211 28.738 0.036 0.000 1.196 143 Q HN 0.201 nan 8.270 nan 0.000 0.586 144 V N 1.731 121.661 119.914 0.026 0.000 2.407 144 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 144 V C -0.356 175.753 176.094 0.027 0.000 1.018 144 V CA -0.441 61.873 62.300 0.022 0.000 0.842 144 V CB 1.421 33.247 31.823 0.004 0.000 0.996 144 V HN 0.583 nan 8.190 nan 0.000 0.426 145 V N 3.564 123.504 119.914 0.044 0.000 3.158 145 V HA 0.760 4.880 4.120 -0.000 0.000 0.315 145 V C -0.574 175.552 176.094 0.053 0.000 1.148 145 V CA -0.908 61.424 62.300 0.054 0.000 1.042 145 V CB 2.302 34.178 31.823 0.087 0.000 1.101 145 V HN 0.369 nan 8.190 nan 0.000 0.448 146 V N 1.746 121.702 119.914 0.070 0.000 2.313 146 V HA 0.800 4.920 4.120 -0.000 0.000 0.278 146 V C 0.490 176.631 176.094 0.078 0.000 1.017 146 V CA 0.226 62.586 62.300 0.100 0.000 0.823 146 V CB 0.546 32.470 31.823 0.169 0.000 1.010 146 V HN 1.320 nan 8.190 nan 0.000 0.443 147 A N 5.581 128.405 122.820 0.008 0.000 2.337 147 A HA 0.858 5.178 4.320 -0.000 0.000 0.329 147 A C -0.200 177.263 177.584 -0.201 0.000 1.146 147 A CA -0.790 51.144 52.037 -0.172 0.000 0.800 147 A CB 1.205 20.049 19.000 -0.260 0.000 1.220 147 A HN 0.762 nan 8.150 nan 0.000 0.472 148 R N 1.824 122.124 120.500 -0.334 0.000 2.514 148 R HA 0.723 5.062 4.340 -0.000 0.000 0.301 148 R C -1.759 174.353 176.300 -0.314 0.000 0.962 148 R CA -0.480 55.452 56.100 -0.281 0.000 0.882 148 R CB 0.828 30.950 30.300 -0.297 0.000 1.143 148 R HN 0.683 nan 8.270 nan 0.000 0.452 149 I N 4.471 124.927 120.570 -0.191 0.000 2.503 149 I HA 0.167 4.337 4.170 -0.000 0.000 0.282 149 I C -0.966 175.104 176.117 -0.079 0.000 1.059 149 I CA -0.615 60.616 61.300 -0.115 0.000 1.081 149 I CB 1.973 39.949 38.000 -0.040 0.000 1.210 149 I HN 0.761 nan 8.210 nan 0.000 0.450 150 D N 3.769 124.124 120.400 -0.076 0.000 2.716 150 D HA -0.193 4.446 4.640 -0.000 0.000 0.239 150 D C 0.069 176.314 176.300 -0.092 0.000 1.125 150 D CA 1.077 55.038 54.000 -0.064 0.000 0.681 150 D CB -1.093 39.686 40.800 -0.035 0.000 1.070 150 D HN 0.816 nan 8.370 nan 0.000 0.432 151 D N -2.618 117.700 120.400 -0.138 0.000 3.039 151 D HA -0.208 4.432 4.640 -0.000 0.000 0.222 151 D C 0.134 176.332 176.300 -0.171 0.000 1.179 151 D CA 1.592 55.481 54.000 -0.186 0.000 0.880 151 D CB -0.936 39.769 40.800 -0.158 0.000 1.115 151 D HN 0.724 nan 8.370 nan 0.000 0.416 152 A N 0.211 122.956 122.820 -0.125 0.000 2.256 152 A HA 0.597 4.917 4.320 -0.000 0.000 0.317 152 A C 0.235 177.772 177.584 -0.079 0.000 1.318 152 A CA -0.499 51.491 52.037 -0.079 0.000 0.894 152 A CB 0.968 19.944 19.000 -0.039 0.000 1.165 152 A HN 0.058 nan 8.150 nan 0.000 0.525 153 V N 1.880 121.764 119.914 -0.049 0.000 2.743 153 V HA 0.773 4.893 4.120 -0.000 0.000 0.301 153 V C 0.705 176.837 176.094 0.062 0.000 1.057 153 V CA 0.006 62.317 62.300 0.018 0.000 1.006 153 V CB 1.636 33.563 31.823 0.172 0.000 1.024 153 V HN 0.988 nan 8.190 nan 0.000 0.473 154 T N 2.268 116.859 114.554 0.061 0.000 2.885 154 T HA 0.507 4.857 4.350 -0.000 0.000 0.322 154 T C -1.853 172.876 174.700 0.049 0.000 1.387 154 T CA -0.355 61.774 62.100 0.050 0.000 1.041 154 T CB 1.789 70.678 68.868 0.035 0.000 1.287 154 T HN 0.622 nan 8.240 nan 0.000 0.491 155 V N 3.034 122.964 119.914 0.026 0.000 2.448 155 V HA 0.978 5.098 4.120 -0.000 0.000 0.295 155 V C -0.305 175.790 176.094 0.001 0.000 1.025 155 V CA 0.436 62.745 62.300 0.015 0.000 0.859 155 V CB 0.607 32.424 31.823 -0.010 0.000 0.988 155 V HN 1.440 nan 8.190 nan 0.000 0.431 156 A N 5.942 128.773 122.820 0.018 0.000 2.540 156 A HA 0.743 5.063 4.320 -0.000 0.000 0.291 156 A C -0.895 176.708 177.584 0.032 0.000 1.083 156 A CA -0.927 51.120 52.037 0.017 0.000 0.650 156 A CB 1.203 20.222 19.000 0.031 0.000 1.292 156 A HN 0.937 nan 8.150 nan 0.000 0.435 157 R N 0.471 120.987 120.500 0.027 0.000 2.298 157 R HA 0.481 4.821 4.340 -0.000 0.000 0.310 157 R C -0.387 175.941 176.300 0.046 0.000 1.068 157 R CA -0.439 55.680 56.100 0.031 0.000 0.957 157 R CB 0.402 30.714 30.300 0.020 0.000 1.003 157 R HN 0.757 nan 8.270 nan 0.000 0.454 158 L N 3.460 124.716 121.223 0.055 0.000 2.472 158 L HA 0.258 4.598 4.340 -0.000 0.000 0.260 158 L C -0.392 176.498 176.870 0.032 0.000 1.209 158 L CA 0.662 55.539 54.840 0.062 0.000 0.817 158 L CB 0.566 42.672 42.059 0.078 0.000 1.106 158 L HN 0.798 nan 8.230 nan 0.000 0.479 159 K N 2.807 123.216 120.400 0.014 0.000 3.230 159 K HA 0.115 4.435 4.320 -0.000 0.000 0.193 159 K C -0.988 175.593 176.600 -0.032 0.000 1.300 159 K CA -0.312 55.973 56.287 -0.004 0.000 0.750 159 K CB 0.243 32.745 32.500 0.003 0.000 1.138 159 K HN 0.679 nan 8.250 nan 0.000 0.524 160 K N 1.600 121.969 120.400 -0.051 0.000 2.401 160 K HA 0.121 4.441 4.320 -0.000 0.000 0.278 160 K C -0.797 175.766 176.600 -0.061 0.000 1.018 160 K CA 0.473 56.707 56.287 -0.089 0.000 0.981 160 K CB 0.690 33.127 32.500 -0.105 0.000 0.933 160 K HN 0.325 nan 8.250 nan 0.000 0.477 161 Q N 2.800 122.559 119.800 -0.068 0.000 2.526 161 Q HA 0.221 4.560 4.340 -0.000 0.000 0.238 161 Q C -0.231 175.740 176.000 -0.049 0.000 0.866 161 Q CA -0.141 55.635 55.803 -0.046 0.000 0.801 161 Q CB 1.822 30.540 28.738 -0.033 0.000 1.380 161 Q HN 1.054 nan 8.270 nan 0.000 0.446 162 G N 3.050 111.824 108.800 -0.043 0.000 2.531 162 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.274 162 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.274 162 G C 0.342 175.209 174.900 -0.055 0.000 1.159 162 G CA 0.242 45.318 45.100 -0.040 0.000 0.969 162 G HN 0.593 nan 8.290 nan 0.000 0.554 163 N N 1.566 120.236 118.700 -0.051 0.000 2.336 163 N HA 0.092 4.832 4.740 -0.000 0.000 0.189 163 N C 0.556 176.016 175.510 -0.082 0.000 1.113 163 N CA 0.583 53.596 53.050 -0.061 0.000 0.858 163 N CB 0.207 38.671 38.487 -0.039 0.000 0.970 163 N HN 0.450 nan 8.380 nan 0.000 0.471 164 K N 0.672 121.023 120.400 -0.081 0.000 2.138 164 K HA 0.475 4.795 4.320 -0.000 0.000 0.263 164 K C -0.808 175.712 176.600 -0.134 0.000 0.965 164 K CA -0.471 55.763 56.287 -0.088 0.000 0.868 164 K CB 2.429 34.897 32.500 -0.053 0.000 1.083 164 K HN -0.297 nan 8.250 nan 0.000 0.443 165 V N 3.101 122.916 119.914 -0.165 0.000 2.525 165 V HA 0.199 4.319 4.120 -0.000 0.000 0.299 165 V C -0.743 175.296 176.094 -0.091 0.000 1.034 165 V CA -0.879 61.292 62.300 -0.215 0.000 0.863 165 V CB 1.666 33.164 31.823 -0.543 0.000 0.999 165 V HN 0.743 nan 8.190 nan 0.000 0.423 166 E N 5.043 125.217 120.200 -0.044 0.000 2.174 166 E HA 0.540 4.890 4.350 -0.000 0.000 0.282 166 E C -1.113 175.514 176.600 0.044 0.000 0.992 166 E CA -0.560 55.846 56.400 0.009 0.000 0.803 166 E CB 2.139 31.844 29.700 0.008 0.000 1.090 166 E HN 0.516 nan 8.360 nan 0.000 0.396 167 L N 5.102 126.370 121.223 0.075 0.000 2.297 167 L HA 0.354 4.694 4.340 -0.000 0.000 0.277 167 L C -0.459 176.450 176.870 0.065 0.000 1.040 167 L CA -0.446 54.450 54.840 0.092 0.000 0.867 167 L CB 0.163 42.298 42.059 0.126 0.000 1.244 167 L HN 0.364 nan 8.230 nan 0.000 0.433 168 L N 5.410 126.663 121.223 0.050 0.000 2.350 168 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 168 L C -1.999 174.888 176.870 0.029 0.000 1.099 168 L CA -1.633 53.232 54.840 0.041 0.000 0.808 168 L CB 1.035 43.113 42.059 0.032 0.000 1.149 168 L HN 0.335 nan 8.230 nan 0.000 0.442 169 P HA 0.257 nan 4.420 nan 0.000 0.286 169 P C -1.135 176.164 177.300 -0.002 0.000 1.292 169 P CA -0.543 62.556 63.100 -0.002 0.000 0.842 169 P CB 1.547 33.256 31.700 0.015 0.000 1.207 170 E N 1.188 121.368 120.200 -0.034 0.000 2.916 170 E HA 0.343 4.693 4.350 -0.000 0.000 0.217 170 E C -0.653 175.935 176.600 -0.021 0.000 1.100 170 E CA -0.154 56.234 56.400 -0.020 0.000 0.891 170 E CB -0.159 29.523 29.700 -0.030 0.000 1.311 170 E HN 0.396 nan 8.360 nan 0.000 0.421 171 N N 0.288 119.005 118.700 0.028 0.000 4.091 171 N HA -0.086 4.654 4.740 -0.000 0.000 0.196 171 N C 0.493 176.093 175.510 0.149 0.000 1.048 171 N CA 0.204 53.304 53.050 0.084 0.000 1.120 171 N CB 0.910 39.441 38.487 0.072 0.000 1.637 171 N HN 0.058 nan 8.380 nan 0.000 0.727 172 S N 1.813 117.586 115.700 0.121 0.000 2.406 172 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 172 S C 0.930 175.594 174.600 0.106 0.000 1.020 172 S CA 0.759 59.017 58.200 0.098 0.000 0.965 172 S CB -0.019 63.217 63.200 0.059 0.000 0.798 172 S HN 0.568 nan 8.310 nan 0.000 0.488 173 E N 0.527 120.812 120.200 0.141 0.000 2.478 173 E HA 0.220 4.570 4.350 -0.000 0.000 0.198 173 E C -0.450 176.079 176.600 -0.120 0.000 1.046 173 E CA 0.260 56.672 56.400 0.020 0.000 0.870 173 E CB -0.146 29.552 29.700 -0.005 0.000 0.818 173 E HN 0.617 nan 8.360 nan 0.000 0.527 174 F N 0.598 120.553 119.950 0.009 0.000 2.541 174 F HA 0.328 4.855 4.527 -0.001 0.000 0.331 174 F C 0.813 176.620 175.800 0.012 0.000 1.057 174 F CA -1.041 56.966 58.000 0.011 0.000 0.975 174 F CB 1.229 40.237 39.000 0.013 0.000 1.246 174 F HN -0.394 nan 8.300 nan 0.000 0.484 175 K N 1.442 121.954 120.400 0.187 0.000 2.340 175 K HA 0.528 4.848 4.320 -0.000 0.000 0.244 175 K C -2.798 173.872 176.600 0.117 0.000 0.973 175 K CA -1.928 54.425 56.287 0.110 0.000 0.828 175 K CB 0.946 33.480 32.500 0.056 0.000 1.226 175 K HN 0.239 nan 8.250 nan 0.000 0.437 176 P HA 0.242 nan 4.420 nan 0.000 0.274 176 P C -0.329 177.014 177.300 0.072 0.000 1.264 176 P CA -0.235 62.907 63.100 0.071 0.000 0.795 176 P CB 0.551 32.281 31.700 0.051 0.000 1.064 177 I N -0.036 120.575 120.570 0.069 0.000 2.595 177 I HA 0.124 4.294 4.170 -0.000 0.000 0.276 177 I C -0.189 175.969 176.117 0.069 0.000 1.109 177 I CA -0.889 60.454 61.300 0.072 0.000 1.084 177 I CB 1.714 39.766 38.000 0.086 0.000 1.206 177 I HN -0.045 nan 8.210 nan 0.000 0.486 178 V N 6.344 126.287 119.914 0.049 0.000 2.715 178 V HA 0.216 4.336 4.120 -0.000 0.000 0.299 178 V C 0.201 176.322 176.094 0.045 0.000 1.054 178 V CA -0.170 62.149 62.300 0.033 0.000 1.077 178 V CB 1.576 33.410 31.823 0.017 0.000 0.972 178 V HN 0.368 nan 8.190 nan 0.000 0.484 179 V N 3.794 123.723 119.914 0.025 0.000 2.482 179 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 179 V C -0.336 175.745 176.094 -0.022 0.000 1.026 179 V CA -0.684 61.644 62.300 0.047 0.000 0.856 179 V CB 1.796 33.713 31.823 0.157 0.000 1.001 179 V HN 0.922 nan 8.190 nan 0.000 0.424 180 D N 4.300 124.702 120.400 0.003 0.000 2.316 180 D HA 0.259 4.899 4.640 -0.000 0.000 0.245 180 D C 1.060 177.353 176.300 -0.011 0.000 1.171 180 D CA -0.246 53.744 54.000 -0.017 0.000 0.856 180 D CB 1.705 42.503 40.800 -0.003 0.000 1.090 180 D HN 0.465 nan 8.370 nan 0.000 0.476 181 L N 3.996 125.192 121.223 -0.045 0.000 2.191 181 L HA -0.140 4.199 4.340 -0.000 0.000 0.212 181 L C 2.236 179.107 176.870 0.001 0.000 1.103 181 L CA 0.882 55.706 54.840 -0.028 0.000 0.769 181 L CB -0.282 41.737 42.059 -0.067 0.000 0.908 181 L HN 0.409 nan 8.230 nan 0.000 0.438 182 R N -1.367 119.130 120.500 -0.005 0.000 2.334 182 R HA 0.053 4.393 4.340 -0.000 0.000 0.216 182 R C 1.572 177.876 176.300 0.007 0.000 0.905 182 R CA 0.008 56.109 56.100 0.002 0.000 1.064 182 R CB 0.052 30.350 30.300 -0.004 0.000 1.046 182 R HN 0.229 nan 8.270 nan 0.000 0.508 183 Q N 0.764 120.571 119.800 0.011 0.000 2.402 183 Q HA 0.112 4.452 4.340 -0.000 0.000 0.231 183 Q C 0.245 176.258 176.000 0.022 0.000 0.888 183 Q CA 0.902 56.714 55.803 0.014 0.000 0.938 183 Q CB 0.890 29.636 28.738 0.014 0.000 1.086 183 Q HN 0.511 nan 8.270 nan 0.000 0.543 184 Q N -1.660 118.161 119.800 0.035 0.000 2.626 184 Q HA 0.424 4.764 4.340 -0.000 0.000 0.300 184 Q C -1.019 175.022 176.000 0.069 0.000 0.988 184 Q CA -0.588 55.243 55.803 0.046 0.000 0.761 184 Q CB 1.091 29.861 28.738 0.054 0.000 1.494 184 Q HN -0.118 nan 8.270 nan 0.000 0.439 185 S N 0.283 116.021 115.700 0.063 0.000 2.525 185 S HA 0.636 5.105 4.470 -0.000 0.000 0.278 185 S C -1.446 173.233 174.600 0.132 0.000 1.234 185 S CA -0.474 57.772 58.200 0.077 0.000 1.058 185 S CB 0.010 63.226 63.200 0.027 0.000 0.983 185 S HN 0.415 nan 8.310 nan 0.000 0.495 186 F N 3.637 123.580 119.950 -0.013 0.000 2.518 186 F HA 0.549 5.076 4.527 0.000 0.000 0.323 186 F C -0.457 175.337 175.800 -0.010 0.000 1.129 186 F CA -0.206 57.789 58.000 -0.010 0.000 0.920 186 F CB 1.907 40.906 39.000 -0.002 0.000 1.160 186 F HN 0.471 nan 8.300 nan 0.000 0.440 187 T N 7.158 121.506 114.554 -0.344 0.000 2.848 187 T HA 0.485 4.835 4.350 -0.000 0.000 0.285 187 T C -0.619 173.902 174.700 -0.298 0.000 0.995 187 T CA -0.536 61.452 62.100 -0.187 0.000 0.970 187 T CB 1.437 70.219 68.868 -0.144 0.000 0.976 187 T HN 0.275 nan 8.240 nan 0.000 0.441 188 I N 3.596 124.126 120.570 -0.066 0.000 2.337 188 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 188 I C 1.311 177.434 176.117 0.010 0.000 1.046 188 I CA -0.154 61.141 61.300 -0.008 0.000 1.324 188 I CB 1.212 39.280 38.000 0.112 0.000 1.409 188 I HN 0.729 nan 8.210 nan 0.000 0.494 189 E N 4.166 124.390 120.200 0.039 0.000 2.250 189 E HA 0.191 4.541 4.350 -0.000 0.000 0.192 189 E C 0.908 177.633 176.600 0.209 0.000 0.986 189 E CA 0.254 56.733 56.400 0.132 0.000 0.849 189 E CB 0.889 30.744 29.700 0.258 0.000 0.797 189 E HN 0.873 nan 8.360 nan 0.000 0.482 190 G N 0.150 109.055 108.800 0.175 0.000 2.340 190 G HA2 0.364 4.323 3.960 -0.000 0.000 0.299 190 G HA3 0.364 4.323 3.960 -0.000 0.000 0.299 190 G C -2.124 172.823 174.900 0.079 0.000 1.291 190 G CA -0.739 44.447 45.100 0.144 0.000 0.841 190 G HN 0.023 nan 8.290 nan 0.000 0.500 191 L N 0.562 121.809 121.223 0.041 0.000 2.346 191 L HA 0.877 5.217 4.340 -0.000 0.000 0.276 191 L C 0.507 177.360 176.870 -0.028 0.000 1.006 191 L CA -0.636 54.225 54.840 0.034 0.000 0.817 191 L CB 1.612 43.719 42.059 0.080 0.000 1.272 191 L HN 1.277 nan 8.230 nan 0.000 0.421 192 A N 4.298 127.097 122.820 -0.035 0.000 2.395 192 A HA 0.485 4.805 4.320 -0.000 0.000 0.286 192 A C 0.554 178.102 177.584 -0.060 0.000 1.193 192 A CA 0.186 52.175 52.037 -0.081 0.000 0.852 192 A CB -0.122 18.842 19.000 -0.060 0.000 1.118 192 A HN 1.301 nan 8.150 nan 0.000 0.524 193 V N 0.683 120.535 119.914 -0.103 0.000 3.176 193 V HA 0.674 4.793 4.120 -0.000 0.000 0.332 193 V C 0.482 176.611 176.094 0.058 0.000 1.414 193 V CA 0.245 62.531 62.300 -0.024 0.000 1.133 193 V CB -0.768 31.048 31.823 -0.012 0.000 1.088 193 V HN 1.945 nan 8.190 nan 0.000 0.473 194 G N -0.729 108.053 108.800 -0.030 0.000 2.329 194 G HA2 0.389 4.349 3.960 -0.000 0.000 0.308 194 G HA3 0.389 4.349 3.960 -0.000 0.000 0.308 194 G C -1.529 173.337 174.900 -0.055 0.000 1.587 194 G CA -0.064 45.096 45.100 0.099 0.000 0.978 194 G HN 0.425 nan 8.290 nan 0.000 0.685 195 V N 1.258 121.199 119.914 0.045 0.000 2.881 195 V HA 0.820 4.940 4.120 -0.000 0.000 0.316 195 V C 0.183 176.289 176.094 0.020 0.000 1.070 195 V CA -0.776 61.506 62.300 -0.031 0.000 0.976 195 V CB 1.889 33.691 31.823 -0.035 0.000 1.038 195 V HN 0.708 nan 8.190 nan 0.000 0.446 196 I N 3.300 123.835 120.570 -0.058 0.000 2.619 196 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 196 I C -0.531 175.531 176.117 -0.092 0.000 1.100 196 I CA -0.624 60.643 61.300 -0.055 0.000 1.043 196 I CB 2.163 40.101 38.000 -0.104 0.000 1.239 196 I HN 0.504 nan 8.210 nan 0.000 0.420 197 R N 5.752 126.213 120.500 -0.064 0.000 2.510 197 R HA 0.475 4.815 4.340 -0.000 0.000 0.294 197 R C -1.558 174.714 176.300 -0.046 0.000 1.056 197 R CA -0.392 55.671 56.100 -0.061 0.000 0.918 197 R CB 1.641 31.916 30.300 -0.042 0.000 1.187 197 R HN 0.953 nan 8.270 nan 0.000 0.437 198 N N 0.000 118.671 118.700 -0.048 0.000 1.763 198 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 198 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 198 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667