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 2hey_1_G DATA FIRST_RESID 57 DATA SEQUENCE DPPIQRLRGA VTRcEDGQLF ISSYKNEYQT MEVQNNSVVI KcDGLYIIYL DATA SEQUENCE KGSFFQEVKI DLHFREDHNP ISIPMLNDGR RIVFTVVASL AFKDKVYLTV DATA SEQUENCE NAPDTLcEHL QINDGELIVV QLTPGYcAPE GSYH 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 57 D HA 0.000 nan 4.640 nan 0.000 0.175 57 D C 0.000 176.279 176.300 -0.036 0.000 2.045 57 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 57 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 58 P HA 0.330 nan 4.420 nan 0.000 0.268 58 P C -2.287 174.993 177.300 -0.034 0.000 1.205 58 P CA -0.689 62.384 63.100 -0.045 0.000 0.771 58 P CB 0.122 31.782 31.700 -0.066 0.000 0.858 59 P HA 0.192 nan 4.420 nan 0.000 0.274 59 P C -0.095 177.192 177.300 -0.022 0.000 1.256 59 P CA -0.366 62.726 63.100 -0.013 0.000 0.795 59 P CB 0.710 32.414 31.700 0.008 0.000 1.038 60 I N 1.204 121.756 120.570 -0.031 0.000 2.752 60 I HA -0.070 4.100 4.170 -0.000 0.000 0.289 60 I C 1.213 177.314 176.117 -0.026 0.000 1.197 60 I CA 0.338 61.606 61.300 -0.053 0.000 1.432 60 I CB -0.036 37.924 38.000 -0.067 0.000 1.359 60 I HN 0.151 nan 8.210 nan 0.000 0.571 61 Q N 7.386 127.167 119.800 -0.031 0.000 2.288 61 Q HA 0.345 4.685 4.340 -0.000 0.000 0.258 61 Q C -0.471 175.576 176.000 0.077 0.000 0.957 61 Q CA -0.147 55.689 55.803 0.054 0.000 0.919 61 Q CB 1.326 30.154 28.738 0.151 0.000 1.185 61 Q HN 0.622 nan 8.270 nan 0.000 0.408 62 R N 1.246 121.803 120.500 0.094 0.000 2.643 62 R HA 0.802 5.142 4.340 -0.000 0.000 0.269 62 R C -1.720 174.647 176.300 0.111 0.000 1.037 62 R CA -0.866 55.294 56.100 0.099 0.000 0.894 62 R CB 1.257 31.590 30.300 0.056 0.000 1.238 62 R HN 0.460 nan 8.270 nan 0.000 0.459 63 L N 1.324 122.619 121.223 0.120 0.000 2.482 63 L HA 0.614 4.954 4.340 -0.000 0.000 0.263 63 L C -1.442 175.510 176.870 0.136 0.000 0.957 63 L CA -0.647 54.265 54.840 0.120 0.000 0.836 63 L CB 2.252 44.371 42.059 0.100 0.000 1.324 63 L HN 0.853 nan 8.230 nan 0.000 0.406 64 R N 3.151 123.754 120.500 0.171 0.000 2.534 64 R HA 0.824 5.164 4.340 -0.000 0.000 0.301 64 R C -1.117 175.352 176.300 0.282 0.000 0.961 64 R CA -0.451 55.785 56.100 0.226 0.000 0.871 64 R CB 2.001 32.437 30.300 0.226 0.000 1.170 64 R HN 0.828 nan 8.270 nan 0.000 0.446 65 G N 1.711 110.632 108.800 0.202 0.000 2.638 65 G HA2 0.607 4.567 3.960 -0.000 0.000 0.302 65 G HA3 0.607 4.567 3.960 -0.000 0.000 0.302 65 G C -1.319 173.592 174.900 0.018 0.000 1.365 65 G CA -0.638 44.478 45.100 0.026 0.000 0.987 65 G HN 0.729 nan 8.290 nan 0.000 0.495 66 A N 0.571 123.264 122.820 -0.212 0.000 2.340 66 A HA 0.670 4.990 4.320 -0.000 0.000 0.268 66 A C -0.224 177.337 177.584 -0.038 0.000 1.100 66 A CA -0.353 51.632 52.037 -0.087 0.000 0.803 66 A CB 1.023 19.909 19.000 -0.192 0.000 1.043 66 A HN 1.130 nan 8.150 nan 0.000 0.488 67 V N 2.612 122.528 119.914 0.004 0.000 2.380 67 V HA 0.390 4.510 4.120 -0.000 0.000 0.286 67 V C 0.878 176.960 176.094 -0.019 0.000 1.015 67 V CA 0.335 62.642 62.300 0.011 0.000 0.834 67 V CB 0.859 32.689 31.823 0.011 0.000 1.009 67 V HN 1.170 nan 8.190 nan 0.000 0.428 68 T N 1.522 116.084 114.554 0.013 0.000 2.955 68 T HA 0.298 4.648 4.350 -0.000 0.000 0.251 68 T C 0.571 175.255 174.700 -0.027 0.000 1.002 68 T CA -0.075 62.009 62.100 -0.027 0.000 0.970 68 T CB 0.443 69.308 68.868 -0.004 0.000 1.091 68 T HN 0.671 nan 8.240 nan 0.000 0.495 69 R N -0.768 119.752 120.500 0.033 0.000 2.810 69 R HA 0.799 5.139 4.340 -0.000 0.000 0.266 69 R C -1.680 174.678 176.300 0.096 0.000 1.061 69 R CA -0.995 55.125 56.100 0.033 0.000 0.943 69 R CB 1.059 31.349 30.300 -0.017 0.000 1.237 69 R HN 0.132 nan 8.270 nan 0.000 0.459 70 c N 0.270 118.916 118.600 0.077 0.000 2.456 70 c HA 0.656 5.226 4.570 -0.000 0.000 0.325 70 c C -0.858 173.269 174.090 0.061 0.000 1.217 70 c CA -0.044 56.347 56.329 0.104 0.000 1.687 70 c CB 1.069 43.639 42.510 0.099 0.000 2.270 70 c HN 0.917 nan 8.230 nan 0.000 0.499 71 E N 3.051 123.310 120.200 0.099 0.000 2.278 71 E HA 0.284 4.634 4.350 -0.000 0.000 0.272 71 E C -0.982 175.657 176.600 0.065 0.000 0.890 71 E CA -0.281 56.151 56.400 0.053 0.000 0.770 71 E CB 1.069 30.792 29.700 0.039 0.000 1.212 71 E HN 0.802 nan 8.360 nan 0.000 0.415 72 D N 3.021 123.435 120.400 0.024 0.000 2.708 72 D HA -0.195 4.444 4.640 -0.000 0.000 0.236 72 D C 0.639 176.952 176.300 0.022 0.000 1.146 72 D CA 1.748 55.758 54.000 0.015 0.000 0.662 72 D CB -1.333 39.473 40.800 0.010 0.000 1.059 72 D HN 0.969 nan 8.370 nan 0.000 0.428 73 G N -0.548 108.271 108.800 0.032 0.000 2.148 73 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 73 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 73 G C 0.122 175.060 174.900 0.064 0.000 0.981 73 G CA 0.688 45.812 45.100 0.040 0.000 0.670 73 G HN 0.528 nan 8.290 nan 0.000 0.528 74 Q N -0.921 118.928 119.800 0.082 0.000 2.397 74 Q HA 0.625 4.965 4.340 -0.000 0.000 0.275 74 Q C 0.229 176.311 176.000 0.135 0.000 1.090 74 Q CA -1.062 54.809 55.803 0.114 0.000 0.809 74 Q CB 1.980 30.785 28.738 0.111 0.000 1.362 74 Q HN 0.266 nan 8.270 nan 0.000 0.431 75 L N 2.126 123.432 121.223 0.138 0.000 2.499 75 L HA 0.119 4.459 4.340 -0.000 0.000 0.273 75 L C -0.168 176.793 176.870 0.151 0.000 1.195 75 L CA 0.112 55.041 54.840 0.148 0.000 0.882 75 L CB -0.095 42.043 42.059 0.132 0.000 1.133 75 L HN 0.508 nan 8.230 nan 0.000 0.483 76 F N 4.889 124.854 119.950 0.026 0.000 2.445 76 F HA 0.360 4.887 4.527 -0.000 0.000 0.359 76 F C 0.274 176.074 175.800 0.000 0.000 1.101 76 F CA -0.367 57.638 58.000 0.008 0.000 1.177 76 F CB 0.456 39.450 39.000 -0.009 0.000 1.110 76 F HN 0.212 nan 8.300 nan 0.000 0.522 77 I N 5.453 125.692 120.570 -0.552 0.000 2.301 77 I HA 0.125 4.295 4.170 -0.000 0.000 0.292 77 I C 0.107 175.914 176.117 -0.517 0.000 1.046 77 I CA -0.273 60.803 61.300 -0.373 0.000 1.282 77 I CB 0.985 38.839 38.000 -0.244 0.000 1.409 77 I HN 0.496 nan 8.210 nan 0.000 0.484 78 S N 5.273 120.826 115.700 -0.244 0.000 2.434 78 S HA 0.218 4.688 4.470 -0.000 0.000 0.318 78 S C -0.003 174.437 174.600 -0.267 0.000 1.062 78 S CA -0.477 57.621 58.200 -0.170 0.000 1.116 78 S CB 0.547 63.728 63.200 -0.032 0.000 0.977 78 S HN 0.622 nan 8.310 nan 0.000 0.480 79 S N 4.570 120.157 115.700 -0.188 0.000 2.531 79 S HA 0.336 4.806 4.470 -0.000 0.000 0.279 79 S C -0.541 173.988 174.600 -0.118 0.000 1.305 79 S CA -0.338 57.789 58.200 -0.121 0.000 1.058 79 S CB -0.054 63.122 63.200 -0.041 0.000 0.899 79 S HN 0.633 nan 8.310 nan 0.000 0.493 80 Y N 3.319 123.641 120.300 0.037 0.000 2.480 80 Y HA 0.168 4.718 4.550 -0.000 0.000 0.338 80 Y C 0.994 176.913 175.900 0.033 0.000 1.220 80 Y CA 0.221 58.345 58.100 0.039 0.000 1.430 80 Y CB 0.499 38.987 38.460 0.047 0.000 1.311 80 Y HN 0.522 nan 8.280 nan 0.000 0.575 81 K N 4.382 124.899 120.400 0.195 0.000 2.250 81 K HA 0.164 4.484 4.320 -0.000 0.000 0.280 81 K C -0.918 175.735 176.600 0.088 0.000 1.098 81 K CA -0.128 56.224 56.287 0.108 0.000 0.916 81 K CB -0.116 32.428 32.500 0.073 0.000 1.209 81 K HN 0.807 nan 8.250 nan 0.000 0.461 82 N N 2.570 121.307 118.700 0.062 0.000 2.504 82 N HA -0.046 4.694 4.740 -0.000 0.000 0.268 82 N C 0.383 175.866 175.510 -0.045 0.000 1.184 82 N CA -0.261 52.789 53.050 -0.000 0.000 0.875 82 N CB 1.450 39.956 38.487 0.031 0.000 1.630 82 N HN 0.668 nan 8.380 nan 0.000 0.486 83 E N 1.056 121.153 120.200 -0.172 0.000 2.209 83 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 83 E C 0.285 176.806 176.600 -0.132 0.000 0.993 83 E CA 1.502 57.779 56.400 -0.206 0.000 0.819 83 E CB -0.281 29.213 29.700 -0.343 0.000 0.745 83 E HN 0.574 nan 8.360 nan 0.000 0.477 84 Y N 1.544 121.852 120.300 0.014 0.000 2.546 84 Y HA 0.098 4.648 4.550 -0.000 0.000 0.287 84 Y C 0.861 176.776 175.900 0.024 0.000 1.158 84 Y CA 0.137 58.244 58.100 0.011 0.000 1.307 84 Y CB -0.089 38.372 38.460 0.002 0.000 1.036 84 Y HN -0.012 nan 8.280 nan 0.000 0.532 85 Q N 0.824 120.718 119.800 0.158 0.000 2.286 85 Q HA 0.099 4.439 4.340 -0.000 0.000 0.267 85 Q C 0.922 176.977 176.000 0.092 0.000 1.028 85 Q CA 0.697 56.573 55.803 0.123 0.000 0.901 85 Q CB 0.888 29.691 28.738 0.108 0.000 1.183 85 Q HN 0.408 nan 8.270 nan 0.000 0.392 86 T N -1.201 113.406 114.554 0.088 0.000 3.091 86 T HA 0.420 4.770 4.350 -0.000 0.000 0.277 86 T C 0.575 175.315 174.700 0.066 0.000 0.996 86 T CA -0.132 62.009 62.100 0.068 0.000 0.897 86 T CB 0.352 69.257 68.868 0.061 0.000 1.109 86 T HN 0.335 nan 8.240 nan 0.000 0.534 87 M N 1.178 120.823 119.600 0.074 0.000 2.644 87 M HA 0.533 5.013 4.480 -0.000 0.000 0.304 87 M C -0.898 175.436 176.300 0.056 0.000 1.215 87 M CA -0.745 54.597 55.300 0.070 0.000 0.871 87 M CB 2.756 35.408 32.600 0.086 0.000 1.740 87 M HN 0.011 nan 8.290 nan 0.000 0.464 88 E N 1.171 121.400 120.200 0.047 0.000 2.214 88 E HA 0.505 4.855 4.350 -0.000 0.000 0.274 88 E C -1.371 175.242 176.600 0.022 0.000 0.977 88 E CA -0.618 55.803 56.400 0.035 0.000 0.827 88 E CB 2.736 32.458 29.700 0.038 0.000 1.130 88 E HN 0.311 nan 8.360 nan 0.000 0.394 89 V N 2.689 122.604 119.914 0.002 0.000 2.398 89 V HA 0.241 4.361 4.120 -0.000 0.000 0.286 89 V C -0.088 175.991 176.094 -0.026 0.000 1.026 89 V CA -0.416 61.869 62.300 -0.026 0.000 0.868 89 V CB 1.449 33.229 31.823 -0.072 0.000 0.982 89 V HN 0.543 nan 8.190 nan 0.000 0.443 90 Q N 3.934 123.720 119.800 -0.023 0.000 2.323 90 Q HA 0.353 4.693 4.340 -0.000 0.000 0.271 90 Q C -0.335 175.642 176.000 -0.039 0.000 1.048 90 Q CA -0.631 55.162 55.803 -0.016 0.000 0.792 90 Q CB 1.396 30.139 28.738 0.008 0.000 1.280 90 Q HN 0.783 nan 8.270 nan 0.000 0.441 91 N N 2.952 121.631 118.700 -0.036 0.000 2.727 91 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 91 N C -0.585 174.872 175.510 -0.089 0.000 1.048 91 N CA 1.429 54.448 53.050 -0.052 0.000 0.714 91 N CB -1.184 37.262 38.487 -0.068 0.000 0.959 91 N HN 0.915 nan 8.380 nan 0.000 0.544 92 N N -1.407 117.227 118.700 -0.109 0.000 2.735 92 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 92 N C -1.075 174.376 175.510 -0.099 0.000 1.083 92 N CA 1.313 54.259 53.050 -0.173 0.000 0.703 92 N CB -1.011 37.403 38.487 -0.123 0.000 1.005 92 N HN 0.739 nan 8.380 nan 0.000 0.550 93 S N -2.665 112.997 115.700 -0.063 0.000 2.546 93 S HA 0.690 5.160 4.470 -0.000 0.000 0.274 93 S C -0.332 174.279 174.600 0.018 0.000 1.121 93 S CA -0.770 57.446 58.200 0.027 0.000 0.887 93 S CB 2.173 65.400 63.200 0.045 0.000 1.094 93 S HN 0.096 nan 8.310 nan 0.000 0.474 94 V N 2.637 122.579 119.914 0.046 0.000 2.427 94 V HA 0.254 4.374 4.120 -0.000 0.000 0.268 94 V C -0.016 176.089 176.094 0.018 0.000 1.046 94 V CA -0.550 61.765 62.300 0.025 0.000 0.970 94 V CB 0.880 32.718 31.823 0.024 0.000 1.001 94 V HN 0.761 nan 8.190 nan 0.000 0.476 95 V N 6.766 126.692 119.914 0.020 0.000 2.427 95 V HA 0.234 4.354 4.120 -0.000 0.000 0.268 95 V C 0.312 176.418 176.094 0.020 0.000 1.046 95 V CA -0.346 61.970 62.300 0.027 0.000 0.970 95 V CB 0.937 32.790 31.823 0.049 0.000 1.001 95 V HN 0.546 nan 8.190 nan 0.000 0.476 96 I N 6.519 127.085 120.570 -0.007 0.000 2.301 96 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 96 I C 1.017 177.218 176.117 0.140 0.000 1.046 96 I CA -0.031 61.259 61.300 -0.018 0.000 1.282 96 I CB 1.161 39.071 38.000 -0.151 0.000 1.409 96 I HN 0.612 nan 8.210 nan 0.000 0.484 97 K N 3.650 124.146 120.400 0.161 0.000 2.348 97 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 97 K C -0.026 176.636 176.600 0.103 0.000 1.052 97 K CA 0.491 56.894 56.287 0.193 0.000 1.004 97 K CB 0.409 32.949 32.500 0.067 0.000 0.873 97 K HN 0.529 nan 8.250 nan 0.000 0.523 98 c N 2.322 121.005 118.600 0.139 0.000 2.455 98 c HA 0.378 4.948 4.570 -0.000 0.000 0.320 98 c C -0.156 174.081 174.090 0.245 0.000 1.226 98 c CA -1.450 54.948 56.329 0.116 0.000 1.569 98 c CB 1.331 43.880 42.510 0.066 0.000 2.200 98 c HN 0.305 nan 8.230 nan 0.000 0.491 99 D N 1.049 121.588 120.400 0.232 0.000 2.400 99 D HA 0.519 5.159 4.640 -0.000 0.000 0.238 99 D C 0.498 176.915 176.300 0.195 0.000 1.157 99 D CA 1.313 55.449 54.000 0.227 0.000 0.889 99 D CB 0.703 41.623 40.800 0.200 0.000 1.199 99 D HN 1.076 nan 8.370 nan 0.000 0.436 100 G N -0.492 108.428 108.800 0.199 0.000 2.336 100 G HA2 0.228 4.188 3.960 -0.000 0.000 0.300 100 G HA3 0.228 4.188 3.960 -0.000 0.000 0.300 100 G C -1.523 173.441 174.900 0.108 0.000 1.375 100 G CA -1.039 44.099 45.100 0.063 0.000 0.885 100 G HN 0.363 nan 8.290 nan 0.000 0.599 101 L N 0.412 121.627 121.223 -0.013 0.000 2.331 101 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 101 L C -0.649 176.181 176.870 -0.066 0.000 1.106 101 L CA -0.491 54.357 54.840 0.014 0.000 0.824 101 L CB 0.682 42.729 42.059 -0.020 0.000 1.142 101 L HN 0.501 nan 8.230 nan 0.000 0.443 102 Y N 2.666 122.918 120.300 -0.079 0.000 2.485 102 Y HA 0.493 5.043 4.550 -0.000 0.000 0.345 102 Y C 0.214 176.083 175.900 -0.052 0.000 0.998 102 Y CA -0.720 57.339 58.100 -0.067 0.000 1.059 102 Y CB 1.861 40.264 38.460 -0.094 0.000 1.234 102 Y HN 0.339 nan 8.280 nan 0.000 0.461 103 I N 4.285 124.925 120.570 0.117 0.000 2.395 103 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 103 I C -0.757 175.450 176.117 0.149 0.000 1.023 103 I CA -0.259 61.099 61.300 0.098 0.000 1.350 103 I CB 0.663 38.698 38.000 0.057 0.000 1.409 103 I HN 0.365 nan 8.210 nan 0.000 0.507 104 I N 7.153 127.812 120.570 0.149 0.000 2.362 104 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 104 I C -0.776 175.477 176.117 0.226 0.000 0.994 104 I CA -0.397 61.020 61.300 0.195 0.000 1.158 104 I CB 1.108 39.248 38.000 0.233 0.000 1.315 104 I HN 0.353 nan 8.210 nan 0.000 0.451 105 Y N 7.335 127.700 120.300 0.109 0.000 2.376 105 Y HA 0.758 5.308 4.550 -0.000 0.000 0.340 105 Y C -1.618 174.374 175.900 0.155 0.000 0.965 105 Y CA -1.091 57.069 58.100 0.101 0.000 1.078 105 Y CB 1.616 40.111 38.460 0.059 0.000 1.193 105 Y HN 0.499 nan 8.280 nan 0.000 0.452 106 L N 7.306 128.305 121.223 -0.372 0.000 2.410 106 L HA 0.599 4.939 4.340 -0.000 0.000 0.270 106 L C -1.634 175.036 176.870 -0.334 0.000 0.983 106 L CA -0.552 54.183 54.840 -0.175 0.000 0.822 106 L CB 1.601 43.685 42.059 0.042 0.000 1.285 106 L HN 0.704 nan 8.230 nan 0.000 0.409 107 K N 3.220 123.534 120.400 -0.144 0.000 2.435 107 K HA 1.018 5.338 4.320 -0.000 0.000 0.251 107 K C -0.896 175.704 176.600 -0.000 0.000 0.954 107 K CA -0.858 55.395 56.287 -0.057 0.000 0.820 107 K CB 2.465 34.976 32.500 0.018 0.000 1.292 107 K HN 0.791 nan 8.250 nan 0.000 0.436 108 G N 0.339 109.144 108.800 0.008 0.000 2.556 108 G HA2 0.382 4.342 3.960 -0.000 0.000 0.294 108 G HA3 0.382 4.342 3.960 -0.000 0.000 0.294 108 G C -1.719 173.113 174.900 -0.114 0.000 1.516 108 G CA -0.777 44.255 45.100 -0.113 0.000 0.824 108 G HN 0.446 nan 8.290 nan 0.000 0.535 109 S N -0.087 115.418 115.700 -0.325 0.000 2.500 109 S HA 0.851 5.321 4.470 -0.000 0.000 0.301 109 S C -1.143 173.128 174.600 -0.549 0.000 1.092 109 S CA -0.441 57.628 58.200 -0.217 0.000 1.030 109 S CB 1.123 64.250 63.200 -0.122 0.000 1.031 109 S HN 0.430 nan 8.310 nan 0.000 0.483 110 F N 0.661 120.496 119.950 -0.191 0.000 2.579 110 F HA 0.559 5.086 4.527 -0.000 0.000 0.324 110 F C 0.288 175.986 175.800 -0.171 0.000 1.058 110 F CA -1.161 56.678 58.000 -0.268 0.000 0.944 110 F CB 0.791 39.721 39.000 -0.116 0.000 1.245 110 F HN 0.493 nan 8.300 nan 0.000 0.477 111 F N -0.309 119.763 119.950 0.203 0.000 2.749 111 F HA 0.195 4.722 4.527 -0.000 0.000 0.300 111 F C 0.478 176.341 175.800 0.106 0.000 1.103 111 F CA -0.211 57.860 58.000 0.118 0.000 1.342 111 F CB -0.336 38.711 39.000 0.078 0.000 1.098 111 F HN 0.369 nan 8.300 nan 0.000 0.586 112 Q N -0.680 119.280 119.800 0.267 0.000 2.456 112 Q HA 0.323 4.663 4.340 -0.000 0.000 0.284 112 Q C -0.803 175.234 176.000 0.061 0.000 1.061 112 Q CA -1.012 54.880 55.803 0.148 0.000 0.799 112 Q CB 1.926 30.741 28.738 0.128 0.000 1.445 112 Q HN 0.173 nan 8.270 nan 0.000 0.411 113 E N 0.957 121.165 120.200 0.013 0.000 2.417 113 E HA 0.238 4.588 4.350 -0.000 0.000 0.261 113 E C -1.416 175.113 176.600 -0.118 0.000 1.000 113 E CA -0.158 56.210 56.400 -0.053 0.000 0.919 113 E CB 1.029 30.709 29.700 -0.033 0.000 0.955 113 E HN 0.401 nan 8.360 nan 0.000 0.455 114 V N 4.459 124.231 119.914 -0.236 0.000 3.007 114 V HA 0.431 4.551 4.120 -0.000 0.000 0.311 114 V C -1.424 174.501 176.094 -0.283 0.000 1.120 114 V CA -0.800 61.315 62.300 -0.308 0.000 0.980 114 V CB 2.244 33.711 31.823 -0.594 0.000 1.033 114 V HN 0.690 nan 8.190 nan 0.000 0.429 115 K N 5.861 126.133 120.400 -0.213 0.000 2.358 115 K HA 0.665 4.985 4.320 -0.000 0.000 0.260 115 K C -1.322 175.173 176.600 -0.176 0.000 0.956 115 K CA -0.362 55.817 56.287 -0.179 0.000 0.834 115 K CB 1.945 34.371 32.500 -0.123 0.000 1.102 115 K HN 0.537 nan 8.250 nan 0.000 0.431 116 I N 2.129 122.580 120.570 -0.199 0.000 2.509 116 I HA 0.296 4.466 4.170 -0.000 0.000 0.293 116 I C -0.667 175.332 176.117 -0.196 0.000 1.020 116 I CA -0.805 60.394 61.300 -0.168 0.000 1.088 116 I CB 2.014 39.913 38.000 -0.167 0.000 1.267 116 I HN 0.450 nan 8.210 nan 0.000 0.430 117 D N 5.495 125.803 120.400 -0.154 0.000 2.481 117 D HA 0.439 5.079 4.640 -0.000 0.000 0.244 117 D C -1.145 174.999 176.300 -0.260 0.000 1.057 117 D CA -0.432 53.421 54.000 -0.246 0.000 0.848 117 D CB 3.227 43.887 40.800 -0.235 0.000 1.388 117 D HN 0.138 nan 8.370 nan 0.000 0.475 118 L N 2.644 123.629 121.223 -0.397 0.000 2.287 118 L HA 0.353 4.693 4.340 -0.000 0.000 0.287 118 L C -1.202 175.324 176.870 -0.573 0.000 1.022 118 L CA -0.173 54.464 54.840 -0.338 0.000 0.814 118 L CB 0.869 42.784 42.059 -0.240 0.000 1.217 118 L HN 0.307 nan 8.230 nan 0.000 0.420 119 H N 4.940 123.714 119.070 -0.494 0.000 2.492 119 H HA 0.448 5.004 4.556 -0.000 0.000 0.345 119 H C -0.343 174.775 175.328 -0.349 0.000 1.136 119 H CA -0.416 55.329 56.048 -0.506 0.000 1.202 119 H CB 1.181 30.281 29.762 -1.103 0.000 1.524 119 H HN 0.519 nan 8.280 nan 0.000 0.506 120 F N 0.004 119.818 119.950 -0.227 0.000 2.717 120 F HA 0.387 4.914 4.527 -0.000 0.000 0.297 120 F C 0.928 176.653 175.800 -0.125 0.000 1.113 120 F CA 0.077 57.880 58.000 -0.329 0.000 1.319 120 F CB 0.378 38.980 39.000 -0.663 0.000 1.097 120 F HN 0.325 nan 8.300 nan 0.000 0.595 121 R N -0.858 119.760 120.500 0.196 0.000 2.741 121 R HA 0.224 4.564 4.340 -0.000 0.000 0.274 121 R C 0.439 176.944 176.300 0.343 0.000 1.029 121 R CA -0.423 55.827 56.100 0.249 0.000 0.880 121 R CB 0.882 31.269 30.300 0.145 0.000 1.264 121 R HN -0.192 nan 8.270 nan 0.000 0.465 122 E N 0.116 120.482 120.200 0.276 0.000 2.204 122 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 122 E C 0.239 176.951 176.600 0.187 0.000 0.989 122 E CA 1.652 58.192 56.400 0.235 0.000 0.824 122 E CB 0.069 29.832 29.700 0.105 0.000 0.756 122 E HN 0.486 nan 8.360 nan 0.000 0.477 123 D N -1.162 119.336 120.400 0.162 0.000 2.368 123 D HA -0.062 4.578 4.640 -0.000 0.000 0.218 123 D C 0.008 176.396 176.300 0.147 0.000 1.112 123 D CA -0.248 53.827 54.000 0.124 0.000 0.834 123 D CB -0.504 40.347 40.800 0.084 0.000 0.953 123 D HN 0.203 nan 8.370 nan 0.000 0.505 124 H N 0.920 120.036 119.070 0.078 0.000 2.548 124 H HA 0.175 4.731 4.556 -0.000 0.000 0.331 124 H C -0.445 174.868 175.328 -0.024 0.000 1.093 124 H CA -0.478 55.586 56.048 0.027 0.000 1.367 124 H CB 0.766 30.541 29.762 0.021 0.000 1.455 124 H HN -0.048 nan 8.280 nan 0.000 0.519 125 N N 6.104 124.467 118.700 -0.562 0.000 2.420 125 N HA 0.093 4.833 4.740 -0.000 0.000 0.262 125 N C -2.418 172.540 175.510 -0.920 0.000 1.144 125 N CA -1.229 51.497 53.050 -0.540 0.000 0.952 125 N CB 1.049 39.339 38.487 -0.329 0.000 1.081 125 N HN 0.491 nan 8.380 nan 0.000 0.480 126 P HA 0.214 nan 4.420 nan 0.000 0.274 126 P C -0.258 176.717 177.300 -0.541 0.000 1.231 126 P CA -0.141 62.485 63.100 -0.791 0.000 0.790 126 P CB 1.037 32.143 31.700 -0.989 0.000 0.951 127 I N 0.782 121.069 120.570 -0.472 0.000 2.371 127 I HA 0.094 4.264 4.170 -0.000 0.000 0.290 127 I C 0.974 176.899 176.117 -0.319 0.000 1.028 127 I CA -0.185 60.933 61.300 -0.304 0.000 1.345 127 I CB 0.729 38.614 38.000 -0.192 0.000 1.407 127 I HN 0.264 nan 8.210 nan 0.000 0.501 128 S N 7.400 122.952 115.700 -0.247 0.000 2.481 128 S HA 0.362 4.832 4.470 -0.000 0.000 0.276 128 S C -0.089 174.334 174.600 -0.295 0.000 1.247 128 S CA -0.563 57.493 58.200 -0.241 0.000 1.053 128 S CB -0.006 63.094 63.200 -0.166 0.000 0.925 128 S HN 0.377 nan 8.310 nan 0.000 0.491 129 I N 7.608 127.933 120.570 -0.410 0.000 2.379 129 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 129 I C -1.912 174.022 176.117 -0.306 0.000 1.063 129 I CA -2.196 58.738 61.300 -0.610 0.000 1.351 129 I CB 0.856 38.413 38.000 -0.739 0.000 1.410 129 I HN 0.467 nan 8.210 nan 0.000 0.505 130 P HA 0.131 nan 4.420 nan 0.000 0.268 130 P C -0.640 176.635 177.300 -0.041 0.000 1.204 130 P CA 0.018 63.091 63.100 -0.044 0.000 0.768 130 P CB 0.470 32.204 31.700 0.057 0.000 0.842 131 M N 2.462 122.034 119.600 -0.047 0.000 2.537 131 M HA 0.448 4.928 4.480 -0.000 0.000 0.324 131 M C 0.007 176.305 176.300 -0.003 0.000 1.187 131 M CA -0.680 54.596 55.300 -0.040 0.000 0.993 131 M CB 1.053 33.602 32.600 -0.085 0.000 1.666 131 M HN 0.203 nan 8.290 nan 0.000 0.461 132 L N 1.616 122.850 121.223 0.019 0.000 2.331 132 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 132 L C 0.207 177.097 176.870 0.033 0.000 1.015 132 L CA -0.853 54.006 54.840 0.031 0.000 0.807 132 L CB 0.744 42.832 42.059 0.048 0.000 1.293 132 L HN 0.747 nan 8.230 nan 0.000 0.451 133 N N 1.228 119.949 118.700 0.036 0.000 2.738 133 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 133 N C -0.872 174.658 175.510 0.033 0.000 1.047 133 N CA 0.979 54.054 53.050 0.042 0.000 0.707 133 N CB -1.563 36.961 38.487 0.061 0.000 0.937 133 N HN 0.704 nan 8.380 nan 0.000 0.545 134 D N -1.602 118.809 120.400 0.017 0.000 2.689 134 D HA -0.153 4.487 4.640 -0.000 0.000 0.237 134 D C 1.133 177.428 176.300 -0.008 0.000 1.148 134 D CA 2.125 56.128 54.000 0.006 0.000 0.656 134 D CB -1.443 39.365 40.800 0.014 0.000 1.050 134 D HN 1.007 nan 8.370 nan 0.000 0.426 135 G N -0.383 108.402 108.800 -0.026 0.000 2.136 135 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.242 135 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.242 135 G C 0.906 175.752 174.900 -0.091 0.000 0.989 135 G CA 0.473 45.527 45.100 -0.077 0.000 0.682 135 G HN 0.522 nan 8.290 nan 0.000 0.522 136 R N -0.917 119.589 120.500 0.009 0.000 2.446 136 R HA 0.263 4.603 4.340 -0.000 0.000 0.254 136 R C 0.988 177.430 176.300 0.237 0.000 0.918 136 R CA -0.069 56.102 56.100 0.120 0.000 1.069 136 R CB 0.905 31.288 30.300 0.138 0.000 1.194 136 R HN 0.316 nan 8.270 nan 0.000 0.534 137 R N 1.113 121.706 120.500 0.154 0.000 2.621 137 R HA 0.447 4.787 4.340 -0.000 0.000 0.284 137 R C -1.351 175.026 176.300 0.129 0.000 0.998 137 R CA -0.461 55.740 56.100 0.168 0.000 0.895 137 R CB 1.389 31.753 30.300 0.107 0.000 1.195 137 R HN -0.054 nan 8.270 nan 0.000 0.450 138 I N 4.441 125.106 120.570 0.157 0.000 2.433 138 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 138 I C -0.758 175.397 176.117 0.064 0.000 1.001 138 I CA -1.121 60.240 61.300 0.101 0.000 1.119 138 I CB 2.146 40.218 38.000 0.119 0.000 1.289 138 I HN 0.263 nan 8.210 nan 0.000 0.438 139 V N 7.037 126.989 119.914 0.063 0.000 2.462 139 V HA 0.390 4.510 4.120 -0.000 0.000 0.288 139 V C -1.150 174.983 176.094 0.065 0.000 1.020 139 V CA -0.556 61.755 62.300 0.019 0.000 0.857 139 V CB 1.745 33.617 31.823 0.082 0.000 1.013 139 V HN 0.513 nan 8.190 nan 0.000 0.431 140 F N 3.367 123.152 119.950 -0.275 0.000 2.557 140 F HA 0.761 5.288 4.527 -0.000 0.000 0.316 140 F C -0.180 175.532 175.800 -0.147 0.000 1.141 140 F CA 0.044 57.951 58.000 -0.156 0.000 0.922 140 F CB 2.254 41.183 39.000 -0.118 0.000 1.194 140 F HN 0.402 nan 8.300 nan 0.000 0.443 141 T N 5.872 120.031 114.554 -0.659 0.000 2.824 141 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 141 T C -1.445 172.825 174.700 -0.717 0.000 0.993 141 T CA -0.685 61.180 62.100 -0.393 0.000 0.967 141 T CB 1.684 70.535 68.868 -0.028 0.000 0.960 141 T HN 0.551 nan 8.240 nan 0.000 0.441 142 V N 3.606 123.289 119.914 -0.385 0.000 2.841 142 V HA 0.729 4.849 4.120 -0.000 0.000 0.310 142 V C -1.256 174.834 176.094 -0.007 0.000 1.090 142 V CA -0.592 61.603 62.300 -0.176 0.000 0.930 142 V CB 2.096 33.926 31.823 0.012 0.000 1.014 142 V HN 0.734 nan 8.190 nan 0.000 0.425 143 V N 5.608 125.528 119.914 0.011 0.000 2.435 143 V HA 0.967 5.087 4.120 -0.000 0.000 0.290 143 V C 0.289 176.413 176.094 0.050 0.000 1.030 143 V CA 0.192 62.510 62.300 0.031 0.000 0.881 143 V CB 1.156 32.985 31.823 0.011 0.000 0.983 143 V HN 1.270 nan 8.190 nan 0.000 0.445 144 A N 2.942 125.777 122.820 0.024 0.000 2.549 144 A HA 0.746 5.066 4.320 -0.000 0.000 0.297 144 A C -0.423 177.130 177.584 -0.051 0.000 1.061 144 A CA -0.542 51.484 52.037 -0.017 0.000 0.690 144 A CB 1.974 20.898 19.000 -0.127 0.000 1.287 144 A HN 0.728 nan 8.150 nan 0.000 0.402 145 S N 1.369 117.048 115.700 -0.035 0.000 2.448 145 S HA 0.573 5.043 4.470 -0.000 0.000 0.279 145 S C -0.345 174.193 174.600 -0.102 0.000 1.195 145 S CA -0.257 57.933 58.200 -0.018 0.000 1.051 145 S CB -0.835 62.372 63.200 0.011 0.000 0.948 145 S HN 0.488 nan 8.310 nan 0.000 0.493 146 L N 3.775 124.955 121.223 -0.072 0.000 2.322 146 L HA 0.896 5.236 4.340 -0.000 0.000 0.269 146 L C 0.105 176.960 176.870 -0.024 0.000 1.012 146 L CA -0.946 53.781 54.840 -0.189 0.000 0.815 146 L CB 1.855 43.635 42.059 -0.466 0.000 1.295 146 L HN 0.709 nan 8.230 nan 0.000 0.438 147 A N 1.084 123.880 122.820 -0.039 0.000 2.515 147 A HA 0.600 4.920 4.320 -0.000 0.000 0.296 147 A C -0.927 176.711 177.584 0.089 0.000 1.094 147 A CA -0.551 51.525 52.037 0.065 0.000 0.718 147 A CB 1.199 20.226 19.000 0.046 0.000 1.307 147 A HN 0.501 nan 8.150 nan 0.000 0.408 148 F N 1.730 121.709 119.950 0.049 0.000 2.568 148 F HA 0.104 4.631 4.527 -0.000 0.000 0.394 148 F C 1.236 177.013 175.800 -0.037 0.000 1.032 148 F CA 1.782 59.802 58.000 0.033 0.000 1.242 148 F CB -0.172 38.923 39.000 0.158 0.000 0.966 148 F HN 0.855 nan 8.300 nan 0.000 0.560 149 K N 0.646 120.662 120.400 -0.641 0.000 3.595 149 K HA -0.187 4.133 4.320 -0.000 0.000 0.264 149 K C -0.316 176.149 176.600 -0.226 0.000 1.163 149 K CA 1.120 57.048 56.287 -0.599 0.000 1.011 149 K CB -1.418 30.654 32.500 -0.713 0.000 1.297 149 K HN 0.594 nan 8.250 nan 0.000 0.520 150 D N 1.724 122.039 120.400 -0.142 0.000 2.399 150 D HA 0.188 4.828 4.640 -0.000 0.000 0.241 150 D C -0.131 176.152 176.300 -0.028 0.000 1.133 150 D CA 0.560 54.517 54.000 -0.071 0.000 0.890 150 D CB 0.718 41.446 40.800 -0.119 0.000 1.201 150 D HN 0.048 nan 8.370 nan 0.000 0.432 151 K N 0.625 121.061 120.400 0.060 0.000 2.578 151 K HA 0.369 4.689 4.320 -0.000 0.000 0.250 151 K C -1.272 175.475 176.600 0.246 0.000 0.955 151 K CA -0.681 55.679 56.287 0.122 0.000 0.825 151 K CB 2.134 34.711 32.500 0.127 0.000 1.151 151 K HN 0.063 nan 8.250 nan 0.000 0.432 152 V N 4.979 124.999 119.914 0.177 0.000 2.385 152 V HA 0.356 4.476 4.120 -0.000 0.000 0.269 152 V C -0.690 175.565 176.094 0.267 0.000 1.043 152 V CA -0.381 62.041 62.300 0.203 0.000 0.906 152 V CB -0.540 31.355 31.823 0.118 0.000 0.995 152 V HN 0.690 nan 8.190 nan 0.000 0.467 153 Y N 3.529 123.900 120.300 0.119 0.000 2.655 153 Y HA 0.868 5.418 4.550 -0.000 0.000 0.336 153 Y C -1.408 174.574 175.900 0.136 0.000 1.154 153 Y CA -2.032 56.112 58.100 0.074 0.000 1.055 153 Y CB 1.707 40.169 38.460 0.004 0.000 1.295 153 Y HN 0.330 nan 8.280 nan 0.000 0.465 154 L N 2.570 123.925 121.223 0.221 0.000 2.372 154 L HA 0.613 4.953 4.340 -0.000 0.000 0.274 154 L C -0.461 176.517 176.870 0.180 0.000 0.988 154 L CA -0.739 54.184 54.840 0.139 0.000 0.833 154 L CB 2.381 44.496 42.059 0.093 0.000 1.236 154 L HN 0.943 nan 8.230 nan 0.000 0.410 155 T N -0.207 114.457 114.554 0.184 0.000 2.929 155 T HA 0.687 5.037 4.350 -0.000 0.000 0.284 155 T C -0.247 174.499 174.700 0.076 0.000 1.014 155 T CA -0.795 61.395 62.100 0.150 0.000 1.051 155 T CB 2.048 71.029 68.868 0.188 0.000 1.028 155 T HN 0.140 nan 8.240 nan 0.000 0.485 156 V N 3.212 123.160 119.914 0.056 0.000 2.347 156 V HA 0.340 4.460 4.120 -0.000 0.000 0.280 156 V C 0.341 176.438 176.094 0.006 0.000 1.021 156 V CA -1.009 61.297 62.300 0.011 0.000 0.847 156 V CB 0.840 32.676 31.823 0.023 0.000 0.990 156 V HN 0.958 nan 8.190 nan 0.000 0.444 157 N N 4.443 123.131 118.700 -0.020 0.000 2.466 157 N HA 0.512 5.252 4.740 -0.000 0.000 0.263 157 N C -0.332 175.165 175.510 -0.022 0.000 1.178 157 N CA 0.481 53.521 53.050 -0.017 0.000 0.983 157 N CB 0.499 38.965 38.487 -0.034 0.000 1.331 157 N HN 0.937 nan 8.380 nan 0.000 0.500 158 A N 3.428 126.244 122.820 -0.006 0.000 2.586 158 A HA 0.569 4.889 4.320 -0.000 0.000 0.291 158 A C -2.702 174.887 177.584 0.008 0.000 1.062 158 A CA -1.027 51.009 52.037 -0.002 0.000 0.666 158 A CB 0.082 19.081 19.000 -0.002 0.000 1.281 158 A HN 0.447 nan 8.150 nan 0.000 0.421 159 P HA 0.187 nan 4.420 nan 0.000 0.268 159 P C 0.005 177.318 177.300 0.022 0.000 1.208 159 P CA -0.136 62.974 63.100 0.016 0.000 0.777 159 P CB 0.486 32.197 31.700 0.019 0.000 0.875 160 D N 0.445 120.856 120.400 0.018 0.000 2.123 160 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 160 D C 1.530 177.842 176.300 0.020 0.000 0.992 160 D CA 1.621 55.630 54.000 0.014 0.000 0.833 160 D CB -0.525 40.279 40.800 0.007 0.000 0.954 160 D HN 0.406 nan 8.370 nan 0.000 0.455 161 T N 1.624 116.201 114.554 0.038 0.000 2.684 161 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 161 T C 2.246 177.019 174.700 0.122 0.000 1.036 161 T CA 0.710 62.855 62.100 0.074 0.000 1.148 161 T CB -0.330 68.593 68.868 0.092 0.000 0.863 161 T HN 0.133 nan 8.240 nan 0.000 0.436 162 L N 0.478 121.764 121.223 0.104 0.000 2.291 162 L HA -0.010 4.330 4.340 -0.000 0.000 0.214 162 L C 2.871 179.805 176.870 0.106 0.000 1.120 162 L CA 0.362 55.278 54.840 0.127 0.000 0.799 162 L CB -0.530 41.581 42.059 0.085 0.000 0.925 162 L HN 0.458 nan 8.230 nan 0.000 0.446 163 c N 1.079 119.715 118.600 0.059 0.000 2.453 163 c HA -0.137 4.433 4.570 -0.000 0.000 0.277 163 c C 2.824 176.919 174.090 0.008 0.000 1.262 163 c CA 1.176 57.532 56.329 0.044 0.000 1.718 163 c CB -0.693 41.835 42.510 0.030 0.000 2.031 163 c HN 0.654 nan 8.230 nan 0.000 0.480 164 E N -0.582 119.578 120.200 -0.068 0.000 2.338 164 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 164 E C 1.092 177.541 176.600 -0.252 0.000 1.007 164 E CA 1.225 57.516 56.400 -0.181 0.000 0.849 164 E CB -0.759 28.783 29.700 -0.263 0.000 0.774 164 E HN 0.785 nan 8.360 nan 0.000 0.506 165 H N 0.039 119.130 119.070 0.036 0.000 2.586 165 H HA 0.213 4.769 4.556 -0.000 0.000 0.273 165 H C 0.341 175.713 175.328 0.073 0.000 0.997 165 H CA -0.454 55.623 56.048 0.049 0.000 1.177 165 H CB 0.374 30.166 29.762 0.050 0.000 1.471 165 H HN 0.084 nan 8.280 nan 0.000 0.538 166 L N 2.573 123.890 121.223 0.157 0.000 2.455 166 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 166 L C -0.015 176.914 176.870 0.097 0.000 1.174 166 L CA 0.468 55.398 54.840 0.151 0.000 0.869 166 L CB 0.534 42.686 42.059 0.155 0.000 1.130 166 L HN 0.094 nan 8.230 nan 0.000 0.474 167 Q N 5.860 125.698 119.800 0.062 0.000 2.330 167 Q HA 0.586 4.926 4.340 -0.000 0.000 0.269 167 Q C -1.263 174.541 176.000 -0.327 0.000 1.022 167 Q CA -0.472 55.301 55.803 -0.050 0.000 0.796 167 Q CB 2.454 31.250 28.738 0.097 0.000 1.271 167 Q HN 0.566 nan 8.270 nan 0.000 0.450 168 I N 2.095 122.459 120.570 -0.343 0.000 2.436 168 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 168 I C -0.571 175.306 176.117 -0.399 0.000 1.010 168 I CA -0.934 60.026 61.300 -0.567 0.000 1.098 168 I CB 1.605 39.285 38.000 -0.533 0.000 1.266 168 I HN 0.454 nan 8.210 nan 0.000 0.434 169 N N 3.563 121.996 118.700 -0.445 0.000 2.417 169 N HA 0.189 4.929 4.740 -0.000 0.000 0.300 169 N C -0.225 175.179 175.510 -0.177 0.000 1.102 169 N CA -0.289 52.623 53.050 -0.230 0.000 0.886 169 N CB 1.219 39.608 38.487 -0.162 0.000 1.203 169 N HN 0.578 nan 8.380 nan 0.000 0.496 170 D N -0.410 119.944 120.400 -0.075 0.000 2.708 170 D HA -0.141 4.499 4.640 -0.000 0.000 0.236 170 D C -0.302 175.977 176.300 -0.035 0.000 1.146 170 D CA 0.907 54.891 54.000 -0.026 0.000 0.662 170 D CB -0.935 39.860 40.800 -0.009 0.000 1.059 170 D HN 0.655 nan 8.370 nan 0.000 0.428 171 G N 0.900 109.668 108.800 -0.053 0.000 2.332 171 G HA2 0.548 4.508 3.960 -0.000 0.000 0.310 171 G HA3 0.548 4.508 3.960 -0.000 0.000 0.310 171 G C -0.728 174.192 174.900 0.034 0.000 1.123 171 G CA -0.431 44.639 45.100 -0.050 0.000 0.873 171 G HN 0.254 nan 8.290 nan 0.000 0.460 172 E N 1.460 121.698 120.200 0.064 0.000 2.354 172 E HA 0.398 4.748 4.350 -0.000 0.000 0.283 172 E C -1.976 174.700 176.600 0.127 0.000 0.938 172 E CA -0.801 55.674 56.400 0.125 0.000 0.777 172 E CB 2.164 31.972 29.700 0.179 0.000 1.222 172 E HN 0.390 nan 8.360 nan 0.000 0.423 173 L N 5.670 126.973 121.223 0.133 0.000 2.313 173 L HA 0.637 4.977 4.340 -0.000 0.000 0.283 173 L C -1.606 175.369 176.870 0.175 0.000 1.013 173 L CA -0.354 54.569 54.840 0.139 0.000 0.816 173 L CB 1.303 43.420 42.059 0.098 0.000 1.236 173 L HN 0.599 nan 8.230 nan 0.000 0.419 174 I N 5.451 126.149 120.570 0.214 0.000 2.465 174 I HA 0.513 4.683 4.170 -0.000 0.000 0.291 174 I C -1.041 175.187 176.117 0.185 0.000 1.014 174 I CA -0.879 60.538 61.300 0.196 0.000 1.093 174 I CB 2.159 40.277 38.000 0.196 0.000 1.267 174 I HN 0.259 nan 8.210 nan 0.000 0.431 175 V N 6.879 126.888 119.914 0.158 0.000 2.444 175 V HA 0.527 4.647 4.120 -0.000 0.000 0.294 175 V C -0.605 175.613 176.094 0.207 0.000 1.022 175 V CA -0.731 61.674 62.300 0.175 0.000 0.850 175 V CB 2.257 34.154 31.823 0.122 0.000 0.992 175 V HN 0.472 nan 8.190 nan 0.000 0.426 176 V N 5.157 125.207 119.914 0.228 0.000 2.733 176 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 176 V C -0.436 175.632 176.094 -0.043 0.000 1.084 176 V CA -0.351 62.015 62.300 0.110 0.000 0.905 176 V CB 1.960 33.801 31.823 0.030 0.000 1.010 176 V HN 1.010 nan 8.190 nan 0.000 0.424 177 Q N 3.886 123.489 119.800 -0.329 0.000 2.304 177 Q HA 0.276 4.616 4.340 -0.000 0.000 0.260 177 Q C -0.432 175.335 176.000 -0.388 0.000 0.965 177 Q CA -0.297 55.019 55.803 -0.812 0.000 0.898 177 Q CB 1.529 29.785 28.738 -0.805 0.000 1.196 177 Q HN 0.796 nan 8.270 nan 0.000 0.402 178 L N 2.559 123.575 121.223 -0.344 0.000 2.425 178 L HA 0.164 4.504 4.340 -0.000 0.000 0.215 178 L C 0.641 177.418 176.870 -0.156 0.000 1.065 178 L CA 0.969 55.698 54.840 -0.186 0.000 0.842 178 L CB 0.428 42.411 42.059 -0.125 0.000 1.033 178 L HN 0.794 nan 8.230 nan 0.000 0.474 179 T N -2.424 112.022 114.554 -0.179 0.000 2.900 179 T HA 0.657 5.007 4.350 -0.000 0.000 0.295 179 T C -2.877 171.749 174.700 -0.124 0.000 1.044 179 T CA -1.879 60.150 62.100 -0.118 0.000 0.995 179 T CB 2.471 71.293 68.868 -0.076 0.000 1.072 179 T HN -0.215 nan 8.240 nan 0.000 0.473 180 P HA 0.650 nan 4.420 nan 0.000 0.276 180 P C 0.018 177.301 177.300 -0.028 0.000 1.252 180 P CA -0.056 63.005 63.100 -0.065 0.000 0.802 180 P CB 1.267 32.938 31.700 -0.050 0.000 1.035 181 G N -0.575 108.221 108.800 -0.007 0.000 2.548 181 G HA2 0.294 4.254 3.960 -0.000 0.000 0.301 181 G HA3 0.294 4.254 3.960 -0.000 0.000 0.301 181 G C -1.815 173.121 174.900 0.060 0.000 1.349 181 G CA -0.768 44.360 45.100 0.047 0.000 0.792 181 G HN 0.457 nan 8.290 nan 0.000 0.481 182 Y N -0.041 120.251 120.300 -0.012 0.000 2.810 182 Y HA 0.346 4.896 4.550 -0.000 0.000 0.332 182 Y C 0.201 176.071 175.900 -0.049 0.000 1.243 182 Y CA -0.098 57.982 58.100 -0.033 0.000 1.537 182 Y CB 0.121 38.565 38.460 -0.026 0.000 1.265 182 Y HN 0.450 nan 8.280 nan 0.000 0.572 183 c N 6.461 124.579 118.600 -0.804 0.000 2.379 183 c HA 0.740 5.310 4.570 -0.000 0.000 0.323 183 c C 0.140 173.513 174.090 -1.194 0.000 1.262 183 c CA -0.922 54.954 56.329 -0.756 0.000 1.581 183 c CB 0.192 42.484 42.510 -0.364 0.000 2.221 183 c HN 1.036 nan 8.230 nan 0.000 0.497 184 A N 4.802 126.969 122.820 -1.089 0.000 2.404 184 A HA 0.550 4.870 4.320 -0.000 0.000 0.273 184 A C -2.276 175.011 177.584 -0.494 0.000 1.144 184 A CA -0.618 50.850 52.037 -0.949 0.000 0.806 184 A CB -0.406 17.677 19.000 -1.530 0.000 1.080 184 A HN 0.732 nan 8.150 nan 0.000 0.509 185 P HA 0.091 nan 4.420 nan 0.000 0.266 185 P C -0.273 176.950 177.300 -0.128 0.000 1.195 185 P CA 0.068 63.056 63.100 -0.187 0.000 0.768 185 P CB 0.392 32.017 31.700 -0.125 0.000 0.838 186 E N 1.391 121.540 120.200 -0.085 0.000 2.417 186 E HA 0.226 4.576 4.350 -0.000 0.000 0.261 186 E C 1.174 177.756 176.600 -0.030 0.000 1.000 186 E CA 0.745 57.118 56.400 -0.044 0.000 0.919 186 E CB -0.220 29.466 29.700 -0.023 0.000 0.955 186 E HN 0.786 nan 8.360 nan 0.000 0.455 187 G N 2.674 111.457 108.800 -0.030 0.000 2.143 187 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.249 187 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.249 187 G C 0.821 175.676 174.900 -0.076 0.000 0.981 187 G CA 0.628 45.711 45.100 -0.029 0.000 0.665 187 G HN 0.619 nan 8.290 nan 0.000 0.528 188 S N -1.859 113.794 115.700 -0.079 0.000 2.524 188 S HA 0.534 5.004 4.470 -0.000 0.000 0.215 188 S C 0.267 174.877 174.600 0.017 0.000 0.986 188 S CA 0.431 58.614 58.200 -0.028 0.000 0.911 188 S CB 0.437 63.632 63.200 -0.008 0.000 0.805 188 S HN 1.151 nan 8.310 nan 0.000 0.501 189 Y N 1.013 121.190 120.300 -0.205 0.000 2.457 189 Y HA 0.647 5.197 4.550 -0.000 0.000 0.343 189 Y C -0.522 175.176 175.900 -0.337 0.000 0.994 189 Y CA -0.934 57.106 58.100 -0.100 0.000 1.031 189 Y CB 1.347 39.937 38.460 0.217 0.000 1.246 189 Y HN 0.212 nan 8.280 nan 0.000 0.449 190 H N 0.000 118.694 119.070 -0.627 0.000 2.539 190 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 190 H CA 0.000 55.810 56.048 -0.397 0.000 1.023 190 H CB 0.000 29.646 29.762 -0.193 0.000 1.292 190 H HN 0.000 nan 8.280 nan 0.000 0.496