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 2j21_1_B DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH XXXXXXVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSFEVRVC ACPGRDWRTE EENL 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.612 174.600 0.021 0.000 1.055 96 S CA 0.000 58.211 58.200 0.019 0.000 1.107 96 S CB 0.000 63.211 63.200 0.019 0.000 0.593 97 V N 3.478 123.399 119.914 0.011 0.000 2.655 97 V HA 0.515 4.635 4.120 0.000 0.000 0.301 97 V C -2.758 173.337 176.094 0.001 0.000 1.082 97 V CA -1.394 60.912 62.300 0.011 0.000 0.899 97 V CB 1.375 33.209 31.823 0.019 0.000 1.014 97 V HN 0.298 nan 8.190 nan 0.000 0.429 98 P HA 0.206 nan 4.420 nan 0.000 0.268 98 P C 0.003 177.301 177.300 -0.004 0.000 1.205 98 P CA 0.211 63.304 63.100 -0.010 0.000 0.771 98 P CB 0.591 32.280 31.700 -0.018 0.000 0.858 99 S N 1.349 117.047 115.700 -0.003 0.000 2.562 99 S HA 0.022 4.493 4.470 0.000 0.000 0.281 99 S C 0.767 175.379 174.600 0.019 0.000 1.333 99 S CA -0.204 57.999 58.200 0.005 0.000 1.052 99 S CB 0.127 63.324 63.200 -0.004 0.000 0.884 99 S HN 0.575 nan 8.310 nan 0.000 0.506 100 Q N 2.350 122.166 119.800 0.027 0.000 2.159 100 Q HA 0.301 4.641 4.340 0.000 0.000 0.217 100 Q C -0.474 175.566 176.000 0.066 0.000 0.818 100 Q CA -0.658 55.170 55.803 0.041 0.000 1.008 100 Q CB 0.206 28.960 28.738 0.027 0.000 1.148 100 Q HN 0.330 nan 8.270 nan 0.000 0.491 101 K N 2.415 122.853 120.400 0.064 0.000 2.416 101 K HA 0.146 4.466 4.320 0.000 0.000 0.283 101 K C -0.251 176.431 176.600 0.138 0.000 1.037 101 K CA 0.172 56.509 56.287 0.083 0.000 0.995 101 K CB 0.947 33.480 32.500 0.056 0.000 0.938 101 K HN 0.107 nan 8.250 nan 0.000 0.475 102 T N 3.299 117.941 114.554 0.147 0.000 2.902 102 T HA -0.002 4.348 4.350 0.000 0.000 0.301 102 T C -0.382 174.474 174.700 0.260 0.000 1.012 102 T CA 0.450 62.661 62.100 0.186 0.000 1.151 102 T CB -0.113 68.840 68.868 0.143 0.000 0.946 102 T HN 0.385 nan 8.240 nan 0.000 0.542 103 Y N 2.315 122.688 120.300 0.122 0.000 2.287 103 Y HA 0.245 4.795 4.550 0.000 0.000 0.325 103 Y C 0.733 176.729 175.900 0.160 0.000 1.139 103 Y CA -0.866 57.301 58.100 0.112 0.000 1.167 103 Y CB 0.842 39.356 38.460 0.090 0.000 1.158 103 Y HN 0.653 nan 8.280 nan 0.000 0.434 104 Q N 4.033 123.717 119.800 -0.193 0.000 2.172 104 Q HA 0.172 4.512 4.340 0.000 0.000 0.200 104 Q C 1.168 176.941 176.000 -0.378 0.000 0.964 104 Q CA 1.053 56.762 55.803 -0.157 0.000 0.855 104 Q CB 0.120 28.814 28.738 -0.073 0.000 0.918 104 Q HN 1.051 nan 8.270 nan 0.000 0.444 105 G N 0.409 108.651 108.800 -0.931 0.000 2.752 105 G HA2 -0.311 3.649 3.960 0.000 0.000 0.234 105 G HA3 -0.311 3.649 3.960 0.000 0.000 0.234 105 G C 0.469 175.164 174.900 -0.342 0.000 1.367 105 G CA -0.003 44.601 45.100 -0.826 0.000 0.879 105 G HN 0.264 nan 8.290 nan 0.000 0.563 106 S N -0.781 114.734 115.700 -0.308 0.000 2.447 106 S HA -0.033 4.437 4.470 0.000 0.000 0.233 106 S C 1.609 175.879 174.600 -0.550 0.000 1.006 106 S CA 2.229 60.173 58.200 -0.427 0.000 0.957 106 S CB -0.199 62.663 63.200 -0.564 0.000 0.773 106 S HN 0.501 nan 8.310 nan 0.000 0.507 107 Y N 0.650 120.910 120.300 -0.066 0.000 2.457 107 Y HA 0.364 4.914 4.550 0.000 0.000 0.263 107 Y C 1.583 177.488 175.900 0.008 0.000 1.164 107 Y CA -0.403 57.675 58.100 -0.036 0.000 1.274 107 Y CB -0.235 38.183 38.460 -0.070 0.000 1.097 107 Y HN 0.240 nan 8.280 nan 0.000 0.523 108 G N 1.150 109.989 108.800 0.066 0.000 2.298 108 G HA2 -0.340 3.620 3.960 0.000 0.000 0.287 108 G HA3 -0.340 3.620 3.960 0.000 0.000 0.287 108 G C -0.213 174.776 174.900 0.148 0.000 1.075 108 G CA -0.186 44.954 45.100 0.067 0.000 0.960 108 G HN 0.313 nan 8.290 nan 0.000 0.502 109 F N 2.383 122.336 119.950 0.004 0.000 2.456 109 F HA 0.718 5.245 4.527 0.000 0.000 0.358 109 F C 0.721 176.557 175.800 0.059 0.000 1.095 109 F CA -0.667 57.354 58.000 0.036 0.000 1.216 109 F CB 0.641 39.645 39.000 0.007 0.000 1.125 109 F HN 0.590 nan 8.300 nan 0.000 0.549 110 R N 6.176 126.290 120.500 -0.644 0.000 2.716 110 R HA 0.460 4.800 4.340 0.000 0.000 0.271 110 R C -2.209 173.788 176.300 -0.506 0.000 1.028 110 R CA -0.888 54.886 56.100 -0.543 0.000 0.883 110 R CB 0.622 30.819 30.300 -0.172 0.000 1.250 110 R HN 0.750 nan 8.270 nan 0.000 0.465 111 L N 0.167 121.199 121.223 -0.318 0.000 2.439 111 L HA 0.808 5.148 4.340 0.000 0.000 0.259 111 L C 0.762 177.548 176.870 -0.140 0.000 1.129 111 L CA -0.598 54.094 54.840 -0.246 0.000 0.803 111 L CB 1.500 43.419 42.059 -0.233 0.000 1.161 111 L HN 0.943 nan 8.230 nan 0.000 0.462 112 G N 0.294 108.913 108.800 -0.302 0.000 2.696 112 G HA2 0.705 4.665 3.960 0.000 0.000 0.295 112 G HA3 0.705 4.665 3.960 0.000 0.000 0.295 112 G C -1.727 172.743 174.900 -0.718 0.000 1.398 112 G CA -0.334 44.655 45.100 -0.184 0.000 0.920 112 G HN 0.276 nan 8.290 nan 0.000 0.492 113 F N -0.260 119.526 119.950 -0.273 0.000 2.588 113 F HA 0.553 5.080 4.527 0.000 0.000 0.314 113 F C 0.425 176.073 175.800 -0.253 0.000 1.069 113 F CA -0.956 56.827 58.000 -0.362 0.000 0.931 113 F CB 2.039 40.576 39.000 -0.773 0.000 1.260 113 F HN 0.192 nan 8.300 nan 0.000 0.465 114 L N 1.657 122.879 121.223 -0.002 0.000 2.464 114 L HA 0.263 4.603 4.340 0.000 0.000 0.264 114 L C -0.192 176.610 176.870 -0.114 0.000 1.199 114 L CA -0.226 54.608 54.840 -0.009 0.000 0.818 114 L CB 0.407 42.486 42.059 0.032 0.000 1.102 114 L HN 0.644 nan 8.230 nan 0.000 0.473 123 T N -2.178 112.393 114.554 0.029 0.000 2.990 123 T HA 0.380 4.730 4.350 0.000 0.000 0.250 123 T C 0.435 175.172 174.700 0.062 0.000 1.041 123 T CA 0.647 62.777 62.100 0.050 0.000 1.010 123 T CB 0.253 69.145 68.868 0.039 0.000 1.003 123 T HN 1.767 nan 8.240 nan 0.000 0.499 124 C N 1.546 120.870 119.300 0.040 0.000 2.752 124 C HA 0.737 5.197 4.460 0.000 0.000 0.360 124 C C -0.941 174.053 174.990 0.006 0.000 1.081 124 C CA -0.173 58.879 59.018 0.057 0.000 1.272 124 C CB 0.695 28.474 27.740 0.066 0.000 1.754 124 C HN 0.501 nan 8.230 nan 0.000 0.483 125 T N 4.351 118.908 114.554 0.005 0.000 2.952 125 T HA 0.600 4.950 4.350 0.000 0.000 0.305 125 T C -1.821 172.850 174.700 -0.049 0.000 1.064 125 T CA -0.186 61.823 62.100 -0.151 0.000 1.008 125 T CB 1.233 69.824 68.868 -0.462 0.000 1.078 125 T HN 0.731 nan 8.240 nan 0.000 0.459 126 Y N 3.110 123.263 120.300 -0.245 0.000 2.377 126 Y HA 0.671 5.221 4.550 0.000 0.000 0.339 126 Y C -0.189 175.619 175.900 -0.153 0.000 1.011 126 Y CA -0.727 57.241 58.100 -0.219 0.000 1.093 126 Y CB 1.874 40.116 38.460 -0.363 0.000 1.201 126 Y HN 0.541 nan 8.280 nan 0.000 0.455 127 S N 7.678 122.915 115.700 -0.771 0.000 2.520 127 S HA 0.400 4.870 4.470 0.000 0.000 0.324 127 S C -2.249 171.863 174.600 -0.813 0.000 1.069 127 S CA -1.726 56.242 58.200 -0.385 0.000 1.121 127 S CB 1.067 64.374 63.200 0.177 0.000 0.971 127 S HN 0.631 nan 8.310 nan 0.000 0.463 128 P HA 0.020 nan 4.420 nan 0.000 0.218 128 P C 1.333 178.594 177.300 -0.066 0.000 1.149 128 P CA 0.978 63.994 63.100 -0.139 0.000 0.817 128 P CB 0.118 31.887 31.700 0.115 0.000 0.785 129 A N -0.733 122.066 122.820 -0.036 0.000 1.930 129 A HA -0.105 4.215 4.320 0.000 0.000 0.217 129 A C 1.959 179.537 177.584 -0.010 0.000 1.175 129 A CA 1.397 53.433 52.037 -0.002 0.000 0.627 129 A CB -1.419 17.587 19.000 0.010 0.000 0.815 129 A HN 0.164 nan 8.150 nan 0.000 0.443 130 L N -1.072 120.131 121.223 -0.033 0.000 2.640 130 L HA 0.161 4.501 4.340 0.000 0.000 0.230 130 L C 0.805 177.649 176.870 -0.043 0.000 1.123 130 L CA 0.178 55.013 54.840 -0.008 0.000 0.900 130 L CB -0.364 41.734 42.059 0.064 0.000 1.146 130 L HN 0.625 nan 8.230 nan 0.000 0.484 131 N N 1.928 120.558 118.700 -0.118 0.000 2.705 131 N HA -0.245 4.495 4.740 0.000 0.000 0.255 131 N C -0.122 175.373 175.510 -0.026 0.000 1.008 131 N CA 0.453 53.484 53.050 -0.031 0.000 0.742 131 N CB -0.294 38.262 38.487 0.115 0.000 0.906 131 N HN 0.360 nan 8.380 nan 0.000 0.541 132 K N 1.301 121.549 120.400 -0.253 0.000 2.482 132 K HA 0.417 4.737 4.320 0.000 0.000 0.251 132 K C -1.259 175.211 176.600 -0.217 0.000 0.936 132 K CA -0.802 55.381 56.287 -0.174 0.000 0.791 132 K CB 1.204 33.574 32.500 -0.217 0.000 1.213 132 K HN 0.162 nan 8.250 nan 0.000 0.428 133 L N 4.640 125.809 121.223 -0.090 0.000 2.289 133 L HA 0.546 4.886 4.340 0.000 0.000 0.285 133 L C -1.671 175.058 176.870 -0.236 0.000 1.049 133 L CA 0.055 54.891 54.840 -0.006 0.000 0.804 133 L CB 0.538 42.669 42.059 0.120 0.000 1.195 133 L HN 0.513 nan 8.230 nan 0.000 0.428 134 F N 4.890 124.843 119.950 0.006 0.000 2.426 134 F HA 0.609 5.136 4.527 0.000 0.000 0.348 134 F C 0.256 176.067 175.800 0.019 0.000 1.124 134 F CA -0.472 57.540 58.000 0.020 0.000 1.008 134 F CB 1.323 40.357 39.000 0.057 0.000 1.139 134 F HN 0.729 nan 8.300 nan 0.000 0.452 135 C N 0.988 120.375 119.300 0.144 0.000 3.291 135 C HA 0.711 5.171 4.460 0.000 0.000 0.316 135 C C -0.852 174.220 174.990 0.136 0.000 1.391 135 C CA -1.046 58.049 59.018 0.128 0.000 1.394 135 C CB 1.456 29.263 27.740 0.113 0.000 1.744 135 C HN 0.821 nan 8.230 nan 0.000 0.461 136 Q N 0.497 120.376 119.800 0.131 0.000 2.212 136 Q HA 0.530 4.870 4.340 0.000 0.000 0.238 136 Q C -0.519 175.521 176.000 0.066 0.000 0.955 136 Q CA -0.720 55.165 55.803 0.137 0.000 0.906 136 Q CB 1.480 30.295 28.738 0.129 0.000 1.215 136 Q HN 0.715 nan 8.270 nan 0.000 0.478 137 L N 1.423 122.624 121.223 -0.038 0.000 2.513 137 L HA 0.110 4.450 4.340 0.000 0.000 0.272 137 L C 0.336 177.152 176.870 -0.089 0.000 1.187 137 L CA 1.402 56.104 54.840 -0.230 0.000 0.895 137 L CB -0.004 41.660 42.059 -0.657 0.000 1.147 137 L HN 0.875 nan 8.230 nan 0.000 0.483 138 A N 2.496 125.283 122.820 -0.055 0.000 2.816 138 A HA -0.205 4.115 4.320 0.000 0.000 0.270 138 A C 0.604 178.201 177.584 0.021 0.000 1.413 138 A CA 1.371 53.399 52.037 -0.016 0.000 0.866 138 A CB -2.111 16.864 19.000 -0.042 0.000 1.032 138 A HN 0.622 nan 8.150 nan 0.000 0.642 139 K N 0.258 120.687 120.400 0.048 0.000 2.123 139 K HA 0.546 4.866 4.320 0.000 0.000 0.248 139 K C 0.287 176.919 176.600 0.054 0.000 0.969 139 K CA -0.296 56.018 56.287 0.046 0.000 0.882 139 K CB 0.545 33.076 32.500 0.052 0.000 1.080 139 K HN 0.283 nan 8.250 nan 0.000 0.441 140 T N 1.268 115.822 114.554 0.001 0.000 2.867 140 T HA 0.061 4.411 4.350 0.000 0.000 0.297 140 T C -0.057 174.625 174.700 -0.031 0.000 0.989 140 T CA 0.117 62.178 62.100 -0.066 0.000 1.159 140 T CB -0.327 68.409 68.868 -0.220 0.000 0.928 140 T HN 0.393 nan 8.240 nan 0.000 0.538 141 C N 7.647 126.975 119.300 0.047 0.000 2.335 141 C HA 0.398 4.858 4.460 0.000 0.000 0.318 141 C C -2.339 172.724 174.990 0.122 0.000 1.150 141 C CA -1.802 57.306 59.018 0.148 0.000 1.466 141 C CB 0.216 28.180 27.740 0.372 0.000 2.024 141 C HN 0.624 nan 8.230 nan 0.000 0.429 142 P HA 0.340 nan 4.420 nan 0.000 0.282 142 P C -0.685 176.628 177.300 0.022 0.000 1.262 142 P CA 0.071 63.207 63.100 0.060 0.000 0.773 142 P CB 0.833 32.540 31.700 0.011 0.000 0.879 143 V N 4.728 124.640 119.914 -0.003 0.000 2.531 143 V HA 0.270 4.390 4.120 0.000 0.000 0.301 143 V C 0.106 176.061 176.094 -0.231 0.000 1.034 143 V CA -0.597 61.569 62.300 -0.224 0.000 0.865 143 V CB 1.598 33.426 31.823 0.008 0.000 0.995 143 V HN 0.458 nan 8.190 nan 0.000 0.424 144 Q N 4.313 123.891 119.800 -0.370 0.000 2.230 144 Q HA 0.686 5.026 4.340 0.000 0.000 0.248 144 Q C -1.161 174.674 176.000 -0.276 0.000 0.915 144 Q CA -0.489 55.131 55.803 -0.305 0.000 0.900 144 Q CB 2.082 30.681 28.738 -0.232 0.000 1.229 144 Q HN 0.581 nan 8.270 nan 0.000 0.439 145 L N 1.919 122.968 121.223 -0.289 0.000 2.325 145 L HA 0.504 4.844 4.340 0.000 0.000 0.281 145 L C -1.169 175.541 176.870 -0.267 0.000 1.004 145 L CA -0.660 54.111 54.840 -0.116 0.000 0.823 145 L CB 0.766 42.942 42.059 0.194 0.000 1.236 145 L HN 0.546 nan 8.230 nan 0.000 0.415 146 W N 3.557 124.796 121.300 -0.102 0.000 2.632 146 W HA 0.687 5.347 4.660 0.000 0.000 0.328 146 W C -0.503 176.024 176.519 0.012 0.000 1.044 146 W CA -0.698 56.622 57.345 -0.041 0.000 1.225 146 W CB 2.123 31.527 29.460 -0.093 0.000 1.396 146 W HN 0.208 nan 8.180 nan 0.000 0.499 147 V N -0.903 119.181 119.914 0.284 0.000 3.007 147 V HA 0.474 4.594 4.120 0.000 0.000 0.311 147 V C -0.115 176.101 176.094 0.204 0.000 1.120 147 V CA -0.852 61.587 62.300 0.232 0.000 0.980 147 V CB 2.367 34.295 31.823 0.175 0.000 1.033 147 V HN 0.554 nan 8.190 nan 0.000 0.429 148 D N 1.697 122.197 120.400 0.166 0.000 2.194 148 D HA 0.089 4.729 4.640 0.000 0.000 0.204 148 D C 0.898 177.274 176.300 0.126 0.000 0.964 148 D CA 1.743 55.819 54.000 0.126 0.000 0.846 148 D CB 0.459 41.308 40.800 0.081 0.000 0.962 148 D HN 0.898 nan 8.370 nan 0.000 0.490 149 S N -1.161 114.638 115.700 0.164 0.000 2.546 149 S HA 0.403 4.873 4.470 0.000 0.000 0.274 149 S C -0.441 174.272 174.600 0.189 0.000 1.121 149 S CA -0.915 57.389 58.200 0.174 0.000 0.887 149 S CB 2.048 65.355 63.200 0.177 0.000 1.094 149 S HN -0.172 nan 8.310 nan 0.000 0.474 150 T N 4.881 119.502 114.554 0.111 0.000 2.817 150 T HA 0.348 4.698 4.350 0.000 0.000 0.295 150 T C -1.981 172.615 174.700 -0.173 0.000 0.958 150 T CA -0.369 61.740 62.100 0.015 0.000 1.157 150 T CB -0.055 68.851 68.868 0.064 0.000 0.898 150 T HN 0.564 nan 8.240 nan 0.000 0.536 151 P HA 0.315 nan 4.420 nan 0.000 0.274 151 P C -2.735 174.310 177.300 -0.425 0.000 1.246 151 P CA -1.810 60.681 63.100 -1.014 0.000 0.795 151 P CB -0.319 30.629 31.700 -1.253 0.000 1.006 152 P HA 0.189 nan 4.420 nan 0.000 0.268 152 P C -2.324 174.928 177.300 -0.080 0.000 1.208 152 P CA -0.800 62.225 63.100 -0.126 0.000 0.777 152 P CB -1.283 30.371 31.700 -0.077 0.000 0.875 153 P HA 0.120 nan 4.420 nan 0.000 0.268 153 P C 0.921 178.208 177.300 -0.022 0.000 1.204 153 P CA 1.086 64.178 63.100 -0.013 0.000 0.768 153 P CB 0.184 31.877 31.700 -0.012 0.000 0.842 154 G N 1.302 110.093 108.800 -0.016 0.000 2.218 154 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 154 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 154 G C 0.363 175.244 174.900 -0.032 0.000 0.994 154 G CA -0.147 44.939 45.100 -0.023 0.000 0.637 154 G HN 0.588 nan 8.290 nan 0.000 0.505 155 T N 2.543 117.071 114.554 -0.044 0.000 2.940 155 T HA 0.527 4.877 4.350 0.000 0.000 0.309 155 T C 0.666 175.355 174.700 -0.018 0.000 1.056 155 T CA 0.324 62.374 62.100 -0.083 0.000 1.137 155 T CB 0.890 69.635 68.868 -0.204 0.000 0.976 155 T HN 0.453 nan 8.240 nan 0.000 0.547 156 R N 0.892 121.364 120.500 -0.047 0.000 2.912 156 R HA 0.749 5.089 4.340 0.000 0.000 0.262 156 R C -1.452 174.827 176.300 -0.035 0.000 1.057 156 R CA -0.951 55.137 56.100 -0.019 0.000 0.981 156 R CB 1.909 32.191 30.300 -0.031 0.000 1.201 156 R HN 0.344 nan 8.270 nan 0.000 0.484 157 V N 1.565 121.481 119.914 0.003 0.000 2.525 157 V HA 0.448 4.568 4.120 0.000 0.000 0.299 157 V C -0.364 175.761 176.094 0.052 0.000 1.034 157 V CA -0.812 61.505 62.300 0.028 0.000 0.863 157 V CB 1.753 33.645 31.823 0.115 0.000 0.999 157 V HN 0.614 nan 8.190 nan 0.000 0.423 158 R N 3.057 123.584 120.500 0.045 0.000 2.589 158 R HA 0.872 5.212 4.340 0.000 0.000 0.293 158 R C -0.677 175.666 176.300 0.071 0.000 0.963 158 R CA -0.367 55.760 56.100 0.045 0.000 0.905 158 R CB 1.935 32.240 30.300 0.008 0.000 1.144 158 R HN 0.840 nan 8.270 nan 0.000 0.459 159 A N 4.709 127.556 122.820 0.044 0.000 2.355 159 A HA 0.644 4.964 4.320 0.000 0.000 0.317 159 A C -1.097 176.449 177.584 -0.063 0.000 1.094 159 A CA -0.758 51.249 52.037 -0.049 0.000 0.764 159 A CB 1.550 20.410 19.000 -0.233 0.000 1.230 159 A HN 0.792 nan 8.150 nan 0.000 0.448 160 M N 2.308 121.855 119.600 -0.087 0.000 2.421 160 M HA 0.682 5.162 4.480 0.000 0.000 0.287 160 M C -1.119 175.109 176.300 -0.120 0.000 1.183 160 M CA -0.488 54.763 55.300 -0.081 0.000 0.916 160 M CB 2.055 34.621 32.600 -0.056 0.000 1.701 160 M HN 0.959 nan 8.290 nan 0.000 0.470 161 A N 4.534 127.277 122.820 -0.129 0.000 2.325 161 A HA 0.892 5.212 4.320 0.000 0.000 0.333 161 A C -0.938 176.521 177.584 -0.208 0.000 1.155 161 A CA -0.748 51.188 52.037 -0.169 0.000 0.814 161 A CB 0.672 19.581 19.000 -0.151 0.000 1.206 161 A HN 0.921 nan 8.150 nan 0.000 0.482 162 I N -2.066 118.371 120.570 -0.221 0.000 2.865 162 I HA 0.639 4.809 4.170 0.000 0.000 0.302 162 I C -1.333 174.639 176.117 -0.241 0.000 1.140 162 I CA -1.096 60.078 61.300 -0.209 0.000 1.021 162 I CB 1.542 39.491 38.000 -0.085 0.000 1.233 162 I HN 0.539 nan 8.210 nan 0.000 0.427 163 Y N 2.553 122.849 120.300 -0.006 0.000 2.411 163 Y HA 0.184 4.734 4.550 0.000 0.000 0.333 163 Y C 1.500 177.412 175.900 0.020 0.000 1.186 163 Y CA 0.007 58.115 58.100 0.012 0.000 1.381 163 Y CB 0.963 39.459 38.460 0.060 0.000 1.273 163 Y HN 0.665 nan 8.280 nan 0.000 0.546 164 K N 1.386 121.896 120.400 0.183 0.000 2.103 164 K HA -0.079 4.241 4.320 0.000 0.000 0.204 164 K C -0.122 176.543 176.600 0.109 0.000 1.052 164 K CA 0.773 57.122 56.287 0.103 0.000 0.945 164 K CB 0.114 32.655 32.500 0.068 0.000 0.722 164 K HN 0.734 nan 8.250 nan 0.000 0.443 165 Q N 0.817 120.708 119.800 0.151 0.000 2.332 165 Q HA 0.036 4.376 4.340 0.000 0.000 0.263 165 Q C 0.809 176.841 176.000 0.054 0.000 0.979 165 Q CA -0.357 55.505 55.803 0.098 0.000 0.885 165 Q CB 1.569 30.387 28.738 0.134 0.000 1.218 165 Q HN 0.139 nan 8.270 nan 0.000 0.405 166 S N 2.033 117.736 115.700 0.005 0.000 2.387 166 S HA -0.228 4.242 4.470 0.000 0.000 0.230 166 S C 1.685 176.247 174.600 -0.063 0.000 1.035 166 S CA 1.651 59.843 58.200 -0.014 0.000 1.014 166 S CB -0.071 63.115 63.200 -0.022 0.000 0.836 166 S HN 0.737 nan 8.310 nan 0.000 0.466 167 Q N 0.212 119.910 119.800 -0.170 0.000 2.364 167 Q HA -0.109 4.231 4.340 0.000 0.000 0.207 167 Q C 0.609 176.385 176.000 -0.375 0.000 0.970 167 Q CA 1.274 56.895 55.803 -0.303 0.000 0.888 167 Q CB -0.348 28.124 28.738 -0.443 0.000 0.951 167 Q HN 0.649 nan 8.270 nan 0.000 0.469 168 H N 0.362 119.416 119.070 -0.027 0.000 2.986 168 H HA 0.209 4.765 4.556 0.000 0.000 0.267 168 H C 2.016 177.404 175.328 0.098 0.000 1.072 168 H CA 0.637 56.649 56.048 -0.060 0.000 1.202 168 H CB 0.230 29.839 29.762 -0.256 0.000 1.535 168 H HN 0.404 nan 8.280 nan 0.000 0.522 169 M N 0.498 120.213 119.600 0.192 0.000 2.267 169 M HA -0.082 4.398 4.480 0.000 0.000 0.263 169 M C 1.779 178.165 176.300 0.142 0.000 1.063 169 M CA 2.023 57.430 55.300 0.178 0.000 1.090 169 M CB -0.810 31.849 32.600 0.098 0.000 1.392 169 M HN -0.016 nan 8.290 nan 0.000 0.422 170 T N -2.083 112.539 114.554 0.114 0.000 3.113 170 T HA 0.095 4.445 4.350 0.000 0.000 0.256 170 T C 0.546 175.314 174.700 0.115 0.000 1.131 170 T CA 0.038 62.193 62.100 0.091 0.000 1.074 170 T CB -0.198 68.706 68.868 0.061 0.000 0.944 170 T HN 0.637 nan 8.240 nan 0.000 0.516 171 E N 1.493 121.798 120.200 0.176 0.000 2.259 171 E HA 0.367 4.717 4.350 0.000 0.000 0.281 171 E C -0.692 176.031 176.600 0.206 0.000 1.027 171 E CA -0.647 55.864 56.400 0.185 0.000 0.838 171 E CB 1.139 30.953 29.700 0.190 0.000 1.066 171 E HN 0.076 nan 8.360 nan 0.000 0.401 172 V N 4.829 124.800 119.914 0.094 0.000 2.585 172 V HA -0.028 4.092 4.120 0.000 0.000 0.296 172 V C 0.160 176.235 176.094 -0.033 0.000 1.035 172 V CA -0.171 62.115 62.300 -0.025 0.000 1.084 172 V CB 1.117 32.880 31.823 -0.100 0.000 0.953 172 V HN 0.483 nan 8.190 nan 0.000 0.483 173 V N 7.720 127.514 119.914 -0.200 0.000 2.455 173 V HA 0.447 4.567 4.120 0.000 0.000 0.273 173 V C 0.435 176.430 176.094 -0.164 0.000 1.045 173 V CA -0.116 62.019 62.300 -0.275 0.000 0.976 173 V CB 0.531 32.063 31.823 -0.484 0.000 0.993 173 V HN 1.067 nan 8.190 nan 0.000 0.475 174 R N 3.977 124.465 120.500 -0.021 0.000 2.831 174 R HA 0.693 5.033 4.340 0.000 0.000 0.266 174 R C -0.746 175.625 176.300 0.119 0.000 1.051 174 R CA -1.217 54.926 56.100 0.072 0.000 0.943 174 R CB 1.727 32.088 30.300 0.101 0.000 1.228 174 R HN 0.407 nan 8.270 nan 0.000 0.467 175 R N 0.311 120.901 120.500 0.151 0.000 2.641 175 R HA 0.177 4.517 4.340 0.000 0.000 0.269 175 R C 0.430 176.821 176.300 0.151 0.000 1.074 175 R CA -0.168 56.020 56.100 0.146 0.000 1.133 175 R CB 0.423 30.804 30.300 0.135 0.000 1.029 175 R HN 0.797 nan 8.270 nan 0.000 0.488 176 C N 1.312 120.722 119.300 0.184 0.000 2.705 176 C HA 0.191 4.651 4.460 0.000 0.000 0.365 176 C C -1.144 173.923 174.990 0.129 0.000 1.353 176 C CA -1.504 57.613 59.018 0.165 0.000 2.339 176 C CB 0.242 28.106 27.740 0.207 0.000 2.576 176 C HN 0.618 nan 8.230 nan 0.000 0.716 177 P HA -0.134 nan 4.420 nan 0.000 0.219 177 P C 1.289 178.633 177.300 0.073 0.000 1.146 177 P CA 2.038 65.184 63.100 0.076 0.000 0.808 177 P CB -0.257 31.483 31.700 0.065 0.000 0.779 178 H N -1.229 117.832 119.070 -0.015 0.000 2.294 178 H HA -0.042 4.514 4.556 0.000 0.000 0.306 178 H C 1.869 177.138 175.328 -0.098 0.000 1.065 178 H CA 1.800 57.792 56.048 -0.093 0.000 1.343 178 H CB -0.819 28.823 29.762 -0.200 0.000 1.396 178 H HN 0.160 nan 8.280 nan 0.000 0.506 179 H N -0.200 118.763 119.070 -0.179 0.000 2.423 179 H HA -0.060 4.496 4.556 0.000 0.000 0.297 179 H C 1.997 177.241 175.328 -0.140 0.000 1.075 179 H CA 1.243 57.157 56.048 -0.225 0.000 1.342 179 H CB 0.136 29.875 29.762 -0.038 0.000 1.395 179 H HN 0.735 nan 8.280 nan 0.000 0.530 180 E N 1.211 121.435 120.200 0.040 0.000 2.338 180 E HA -0.135 4.215 4.350 0.000 0.000 0.197 180 E C 1.352 177.939 176.600 -0.022 0.000 1.007 180 E CA 0.740 57.155 56.400 0.025 0.000 0.849 180 E CB 0.081 29.811 29.700 0.052 0.000 0.774 180 E HN 0.407 nan 8.360 nan 0.000 0.506 181 R N -0.349 120.110 120.500 -0.069 0.000 2.468 181 R HA 0.241 4.581 4.340 0.000 0.000 0.280 181 R C 0.712 176.951 176.300 -0.101 0.000 0.963 181 R CA -0.129 55.928 56.100 -0.071 0.000 1.083 181 R CB 0.281 30.551 30.300 -0.049 0.000 1.200 181 R HN 0.203 nan 8.270 nan 0.000 0.541 182 C N 1.410 120.629 119.300 -0.135 0.000 2.576 182 C HA 0.008 4.468 4.460 0.000 0.000 0.267 182 C C 1.034 175.995 174.990 -0.048 0.000 1.364 182 C CA 0.359 59.311 59.018 -0.110 0.000 1.723 182 C CB -1.167 26.507 27.740 -0.111 0.000 1.778 182 C HN 0.653 nan 8.230 nan 0.000 0.572 183 S N 1.008 116.681 115.700 -0.045 0.000 3.491 183 S HA -0.231 4.239 4.470 0.000 0.000 0.371 183 S C -0.045 174.534 174.600 -0.034 0.000 0.980 183 S CA 1.065 59.243 58.200 -0.038 0.000 1.204 183 S CB -1.724 61.459 63.200 -0.029 0.000 0.915 183 S HN 0.877 nan 8.310 nan 0.000 0.482 184 D N -0.703 119.675 120.400 -0.037 0.000 2.525 184 D HA 0.343 4.983 4.640 0.000 0.000 0.229 184 D C 0.232 176.498 176.300 -0.055 0.000 1.202 184 D CA 0.066 54.046 54.000 -0.033 0.000 0.828 184 D CB 0.327 41.117 40.800 -0.017 0.000 1.008 184 D HN 0.441 nan 8.370 nan 0.000 0.493 185 S N 0.701 116.356 115.700 -0.076 0.000 2.564 185 S HA 0.075 4.545 4.470 0.000 0.000 0.278 185 S C 0.967 175.511 174.600 -0.094 0.000 1.333 185 S CA -0.371 57.761 58.200 -0.113 0.000 1.048 185 S CB 0.799 63.913 63.200 -0.143 0.000 0.900 185 S HN 0.287 nan 8.310 nan 0.000 0.505 186 D N 2.355 122.691 120.400 -0.106 0.000 2.349 186 D HA 0.156 4.796 4.640 0.000 0.000 0.224 186 D C 1.271 177.527 176.300 -0.072 0.000 1.029 186 D CA 0.762 54.719 54.000 -0.071 0.000 0.879 186 D CB -0.494 40.274 40.800 -0.053 0.000 0.906 186 D HN 0.912 nan 8.370 nan 0.000 0.528 187 G N 0.053 108.793 108.800 -0.100 0.000 2.213 187 G HA2 -0.265 3.695 3.960 0.000 0.000 0.226 187 G HA3 -0.265 3.695 3.960 0.000 0.000 0.226 187 G C 0.842 175.680 174.900 -0.103 0.000 0.992 187 G CA 0.306 45.355 45.100 -0.086 0.000 0.632 187 G HN 0.399 nan 8.290 nan 0.000 0.511 188 L N 0.168 121.306 121.223 -0.141 0.000 2.515 188 L HA 0.597 4.937 4.340 0.000 0.000 0.202 188 L C 1.846 178.423 176.870 -0.489 0.000 1.056 188 L CA 0.676 55.432 54.840 -0.139 0.000 0.847 188 L CB -0.130 41.962 42.059 0.054 0.000 1.131 188 L HN 0.364 nan 8.230 nan 0.000 0.484 189 A N 1.363 123.693 122.820 -0.816 0.000 2.409 189 A HA 0.417 4.737 4.320 0.000 0.000 0.267 189 A C -2.348 174.775 177.584 -0.767 0.000 1.127 189 A CA -1.047 50.144 52.037 -1.410 0.000 0.795 189 A CB -0.401 17.939 19.000 -1.100 0.000 1.061 189 A HN -0.047 nan 8.150 nan 0.000 0.502 190 P HA 0.105 nan 4.420 nan 0.000 0.269 190 P C -1.782 175.335 177.300 -0.306 0.000 1.209 190 P CA -1.092 61.733 63.100 -0.459 0.000 0.776 190 P CB 0.361 31.765 31.700 -0.494 0.000 0.876 191 P HA -0.133 nan 4.420 nan 0.000 0.228 191 P C 0.681 177.973 177.300 -0.014 0.000 1.151 191 P CA 1.412 64.459 63.100 -0.089 0.000 0.770 191 P CB 0.193 31.854 31.700 -0.065 0.000 0.786 192 Q N -1.479 118.331 119.800 0.016 0.000 2.389 192 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 192 Q C 0.824 176.932 176.000 0.179 0.000 0.944 192 Q CA 0.359 56.227 55.803 0.107 0.000 0.908 192 Q CB -0.552 28.266 28.738 0.133 0.000 1.002 192 Q HN 0.554 nan 8.270 nan 0.000 0.493 193 H N 0.339 119.351 119.070 -0.097 0.000 2.848 193 H HA -0.009 4.547 4.556 0.000 0.000 0.317 193 H C 0.760 176.125 175.328 0.061 0.000 1.046 193 H CA -0.505 55.552 56.048 0.015 0.000 1.470 193 H CB 1.304 31.054 29.762 -0.020 0.000 1.483 193 H HN 0.114 nan 8.280 nan 0.000 0.548 194 L N 5.059 126.389 121.223 0.179 0.000 2.027 194 L HA 0.023 4.363 4.340 0.000 0.000 0.206 194 L C 0.540 177.441 176.870 0.051 0.000 1.074 194 L CA 1.607 56.508 54.840 0.102 0.000 0.745 194 L CB 0.131 42.242 42.059 0.087 0.000 0.898 194 L HN 0.488 nan 8.230 nan 0.000 0.433 195 I N 0.863 121.457 120.570 0.039 0.000 2.331 195 I HA 0.276 4.446 4.170 0.000 0.000 0.292 195 I C 0.009 176.210 176.117 0.141 0.000 0.998 195 I CA -0.316 60.932 61.300 -0.086 0.000 1.267 195 I CB 0.917 38.804 38.000 -0.189 0.000 1.386 195 I HN 0.137 nan 8.210 nan 0.000 0.476 196 R N 4.254 124.822 120.500 0.113 0.000 2.854 196 R HA 0.744 5.084 4.340 0.000 0.000 0.271 196 R C -1.289 175.147 176.300 0.227 0.000 0.996 196 R CA -0.998 55.268 56.100 0.278 0.000 0.961 196 R CB 2.667 33.070 30.300 0.170 0.000 1.182 196 R HN 0.293 nan 8.270 nan 0.000 0.479 197 V N 1.321 121.352 119.914 0.196 0.000 2.435 197 V HA 0.202 4.322 4.120 0.000 0.000 0.290 197 V C -0.052 176.061 176.094 0.031 0.000 1.030 197 V CA -0.535 61.777 62.300 0.020 0.000 0.881 197 V CB 1.492 33.257 31.823 -0.097 0.000 0.983 197 V HN 0.688 nan 8.190 nan 0.000 0.445 198 E N 3.248 123.449 120.200 0.001 0.000 2.249 198 E HA 0.500 4.850 4.350 0.000 0.000 0.280 198 E C 0.836 177.430 176.600 -0.009 0.000 1.016 198 E CA 0.308 56.724 56.400 0.027 0.000 0.830 198 E CB 1.239 30.980 29.700 0.069 0.000 1.081 198 E HN 1.019 nan 8.360 nan 0.000 0.395 199 G N 4.053 112.848 108.800 -0.009 0.000 2.295 199 G HA2 -0.263 3.697 3.960 0.000 0.000 0.287 199 G HA3 -0.263 3.697 3.960 0.000 0.000 0.287 199 G C -0.331 174.522 174.900 -0.078 0.000 1.055 199 G CA 0.537 45.612 45.100 -0.041 0.000 0.922 199 G HN 0.523 nan 8.290 nan 0.000 0.503 200 N N -0.458 118.204 118.700 -0.063 0.000 2.594 200 N HA 0.258 4.998 4.740 0.000 0.000 0.280 200 N C 1.104 176.587 175.510 -0.045 0.000 1.156 200 N CA -0.694 52.309 53.050 -0.079 0.000 0.831 200 N CB 0.879 39.298 38.487 -0.113 0.000 1.379 200 N HN 0.035 nan 8.380 nan 0.000 0.536 201 L N 2.039 123.239 121.223 -0.039 0.000 2.633 201 L HA 0.089 4.429 4.340 0.000 0.000 0.235 201 L C 1.735 178.592 176.870 -0.022 0.000 1.163 201 L CA 0.657 55.484 54.840 -0.021 0.000 0.859 201 L CB 0.062 42.107 42.059 -0.023 0.000 0.973 201 L HN 0.295 nan 8.230 nan 0.000 0.451 202 R N 0.067 120.543 120.500 -0.041 0.000 2.334 202 R HA 0.239 4.579 4.340 0.000 0.000 0.216 202 R C 0.768 177.036 176.300 -0.053 0.000 0.905 202 R CA -0.140 55.934 56.100 -0.044 0.000 1.064 202 R CB 0.235 30.501 30.300 -0.056 0.000 1.046 202 R HN 0.152 nan 8.270 nan 0.000 0.508 203 A N 1.935 124.722 122.820 -0.055 0.000 2.477 203 A HA 0.076 4.396 4.320 0.000 0.000 0.246 203 A C -0.217 177.303 177.584 -0.106 0.000 1.078 203 A CA 0.299 52.267 52.037 -0.114 0.000 0.770 203 A CB 0.276 19.207 19.000 -0.114 0.000 1.011 203 A HN 0.215 nan 8.150 nan 0.000 0.494 204 E N 0.275 120.351 120.200 -0.207 0.000 2.266 204 E HA 0.469 4.819 4.350 0.000 0.000 0.268 204 E C -1.850 174.574 176.600 -0.293 0.000 0.879 204 E CA -0.320 56.008 56.400 -0.119 0.000 0.762 204 E CB 1.870 31.537 29.700 -0.055 0.000 1.199 204 E HN 0.651 nan 8.360 nan 0.000 0.422 205 Y N 1.469 121.757 120.300 -0.020 0.000 2.352 205 Y HA 0.396 4.946 4.550 0.000 0.000 0.339 205 Y C -0.440 175.491 175.900 0.052 0.000 0.992 205 Y CA -0.959 57.139 58.100 -0.004 0.000 1.100 205 Y CB 1.286 39.613 38.460 -0.222 0.000 1.192 205 Y HN 0.340 nan 8.280 nan 0.000 0.458 206 L N 3.436 124.819 121.223 0.266 0.000 2.346 206 L HA 0.568 4.908 4.340 0.000 0.000 0.276 206 L C -1.414 175.627 176.870 0.285 0.000 1.006 206 L CA -0.491 54.471 54.840 0.204 0.000 0.817 206 L CB 1.613 43.738 42.059 0.110 0.000 1.272 206 L HN 0.558 nan 8.230 nan 0.000 0.421 207 D N 3.424 123.959 120.400 0.226 0.000 2.461 207 D HA 0.208 4.848 4.640 0.000 0.000 0.240 207 D C -0.984 175.406 176.300 0.151 0.000 1.094 207 D CA -0.196 53.957 54.000 0.256 0.000 0.868 207 D CB 0.911 41.863 40.800 0.254 0.000 1.062 207 D HN 0.473 nan 8.370 nan 0.000 0.530 208 D N 1.782 122.244 120.400 0.103 0.000 2.450 208 D HA -0.044 4.596 4.640 0.000 0.000 0.247 208 D C 1.390 177.632 176.300 -0.096 0.000 1.162 208 D CA 0.022 54.018 54.000 -0.007 0.000 0.879 208 D CB 0.887 41.661 40.800 -0.044 0.000 1.163 208 D HN 0.510 nan 8.370 nan 0.000 0.472 209 R N 3.161 123.598 120.500 -0.105 0.000 2.237 209 R HA -0.085 4.255 4.340 0.000 0.000 0.219 209 R C 0.641 176.708 176.300 -0.388 0.000 1.080 209 R CA 1.024 57.034 56.100 -0.150 0.000 0.995 209 R CB -0.093 30.172 30.300 -0.059 0.000 0.875 209 R HN 0.396 nan 8.270 nan 0.000 0.462 210 N N 0.267 118.721 118.700 -0.411 0.000 2.420 210 N HA -0.068 4.672 4.740 0.000 0.000 0.185 210 N C 1.387 176.459 175.510 -0.729 0.000 1.033 210 N CA 1.173 53.938 53.050 -0.475 0.000 0.879 210 N CB 0.286 38.635 38.487 -0.230 0.000 1.071 210 N HN 0.305 nan 8.380 nan 0.000 0.437 211 T N -2.142 112.118 114.554 -0.490 0.000 3.067 211 T HA 0.092 4.442 4.350 0.000 0.000 0.257 211 T C 0.373 174.970 174.700 -0.173 0.000 1.105 211 T CA 0.122 62.045 62.100 -0.294 0.000 1.104 211 T CB -0.314 68.487 68.868 -0.112 0.000 0.925 211 T HN 0.226 nan 8.240 nan 0.000 0.498 212 F N 0.086 120.045 119.950 0.016 0.000 2.871 212 F HA -0.174 4.353 4.527 0.000 0.000 0.326 212 F C 0.638 176.421 175.800 -0.027 0.000 0.675 212 F CA -0.071 57.943 58.000 0.023 0.000 1.188 212 F CB -1.994 37.013 39.000 0.011 0.000 1.567 212 F HN 0.218 nan 8.300 nan 0.000 0.325 213 R N 0.930 121.461 120.500 0.052 0.000 2.594 213 R HA 0.344 4.684 4.340 0.000 0.000 0.272 213 R C 0.172 176.486 176.300 0.024 0.000 1.074 213 R CA -0.122 55.947 56.100 -0.051 0.000 1.105 213 R CB 0.252 30.526 30.300 -0.043 0.000 1.008 213 R HN 0.456 nan 8.270 nan 0.000 0.472 214 H N -0.356 118.633 119.070 -0.136 0.000 2.479 214 H HA 0.358 4.914 4.556 0.000 0.000 0.335 214 H C 0.058 175.283 175.328 -0.172 0.000 1.142 214 H CA -0.639 55.222 56.048 -0.312 0.000 1.234 214 H CB 1.694 30.970 29.762 -0.809 0.000 1.503 214 H HN 0.696 nan 8.280 nan 0.000 0.510 215 S N 1.402 117.164 115.700 0.103 0.000 2.596 215 S HA 0.477 4.947 4.470 0.000 0.000 0.270 215 S C -1.478 173.193 174.600 0.119 0.000 1.155 215 S CA -0.924 57.327 58.200 0.085 0.000 0.827 215 S CB 1.857 65.078 63.200 0.035 0.000 1.130 215 S HN 0.425 nan 8.310 nan 0.000 0.467 216 V N 1.093 121.006 119.914 -0.001 0.000 2.588 216 V HA 0.886 5.006 4.120 0.000 0.000 0.304 216 V C -1.091 174.924 176.094 -0.133 0.000 1.042 216 V CA -0.472 61.688 62.300 -0.235 0.000 0.877 216 V CB 1.444 33.051 31.823 -0.360 0.000 0.996 216 V HN 1.179 nan 8.190 nan 0.000 0.425 217 V N 7.431 127.233 119.914 -0.186 0.000 2.789 217 V HA 0.894 5.014 4.120 0.000 0.000 0.311 217 V C -0.803 175.227 176.094 -0.106 0.000 1.073 217 V CA 0.201 62.448 62.300 -0.089 0.000 0.921 217 V CB 2.252 34.040 31.823 -0.059 0.000 1.009 217 V HN 1.276 nan 8.190 nan 0.000 0.426 218 V N 3.562 123.438 119.914 -0.063 0.000 3.102 218 V HA 0.817 4.937 4.120 0.000 0.000 0.312 218 V C -2.948 173.117 176.094 -0.048 0.000 1.135 218 V CA -2.748 59.506 62.300 -0.075 0.000 1.022 218 V CB 1.877 33.640 31.823 -0.101 0.000 1.056 218 V HN 0.733 nan 8.190 nan 0.000 0.436 219 P HA 0.247 nan 4.420 nan 0.000 0.275 219 P C -1.394 175.887 177.300 -0.032 0.000 1.227 219 P CA 0.098 63.176 63.100 -0.036 0.000 0.781 219 P CB 0.110 31.776 31.700 -0.056 0.000 0.906 220 Y N 2.835 123.076 120.300 -0.098 0.000 2.377 220 Y HA 0.233 4.783 4.550 0.000 0.000 0.330 220 Y C 0.069 175.907 175.900 -0.103 0.000 1.108 220 Y CA 0.314 58.352 58.100 -0.102 0.000 1.308 220 Y CB 0.531 38.919 38.460 -0.120 0.000 1.216 220 Y HN 0.292 nan 8.280 nan 0.000 0.518 221 E N 7.902 127.566 120.200 -0.894 0.000 2.222 221 E HA 0.365 4.715 4.350 0.000 0.000 0.267 221 E C -2.645 173.362 176.600 -0.989 0.000 0.884 221 E CA -2.468 53.523 56.400 -0.683 0.000 0.764 221 E CB 1.663 31.127 29.700 -0.394 0.000 1.169 221 E HN 0.511 nan 8.360 nan 0.000 0.413 222 P HA 0.173 nan 4.420 nan 0.000 0.272 222 P C -2.438 174.701 177.300 -0.269 0.000 1.240 222 P CA -1.072 61.852 63.100 -0.292 0.000 0.791 222 P CB -0.225 31.430 31.700 -0.074 0.000 0.978 223 P HA 0.003 nan 4.420 nan 0.000 0.266 223 P C -0.014 177.198 177.300 -0.146 0.000 1.193 223 P CA 0.478 63.465 63.100 -0.187 0.000 0.770 223 P CB 0.292 31.898 31.700 -0.157 0.000 0.836 224 E N 0.839 120.951 120.200 -0.146 0.000 2.392 224 E HA 0.110 4.460 4.350 0.000 0.000 0.256 224 E C -0.036 176.515 176.600 -0.082 0.000 1.145 224 E CA -0.517 55.816 56.400 -0.112 0.000 0.929 224 E CB 0.370 30.003 29.700 -0.112 0.000 0.998 224 E HN 0.118 nan 8.360 nan 0.000 0.442 225 V N 0.991 120.867 119.914 -0.063 0.000 2.673 225 V HA 0.199 4.319 4.120 0.000 0.000 0.303 225 V C 1.472 177.542 176.094 -0.040 0.000 1.046 225 V CA 1.576 63.850 62.300 -0.044 0.000 1.126 225 V CB 0.264 32.066 31.823 -0.035 0.000 0.934 225 V HN 0.979 nan 8.190 nan 0.000 0.487 226 G N 3.448 112.231 108.800 -0.029 0.000 2.176 226 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 226 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 226 G C 0.237 175.122 174.900 -0.025 0.000 0.979 226 G CA 0.286 45.373 45.100 -0.021 0.000 0.641 226 G HN 1.107 nan 8.290 nan 0.000 0.530 227 S N -0.896 114.777 115.700 -0.046 0.000 2.568 227 S HA 0.657 5.127 4.470 0.000 0.000 0.293 227 S C 0.059 174.612 174.600 -0.077 0.000 1.089 227 S CA -0.002 58.156 58.200 -0.070 0.000 0.945 227 S CB 1.629 64.759 63.200 -0.117 0.000 1.077 227 S HN 0.059 nan 8.310 nan 0.000 0.485 228 D N 0.906 121.244 120.400 -0.103 0.000 2.441 228 D HA 0.224 4.864 4.640 0.000 0.000 0.210 228 D C 0.446 176.505 176.300 -0.402 0.000 1.102 228 D CA 0.343 54.290 54.000 -0.088 0.000 0.840 228 D CB 0.297 41.195 40.800 0.164 0.000 0.990 228 D HN 0.613 nan 8.370 nan 0.000 0.505 229 C N -1.266 117.660 119.300 -0.623 0.000 3.236 229 C HA 0.786 5.246 4.460 0.000 0.000 0.312 229 C C -0.093 174.586 174.990 -0.519 0.000 1.374 229 C CA -0.647 57.834 59.018 -0.896 0.000 1.455 229 C CB 1.505 28.115 27.740 -1.883 0.000 1.834 229 C HN -0.052 nan 8.230 nan 0.000 0.460 230 T N 1.828 116.116 114.554 -0.444 0.000 2.859 230 T HA 0.673 5.023 4.350 0.000 0.000 0.281 230 T C -0.210 174.310 174.700 -0.301 0.000 1.005 230 T CA 0.063 61.964 62.100 -0.332 0.000 1.025 230 T CB 1.436 70.110 68.868 -0.324 0.000 0.977 230 T HN 0.880 nan 8.240 nan 0.000 0.458 231 T N 3.272 117.667 114.554 -0.265 0.000 2.807 231 T HA 0.615 4.965 4.350 0.000 0.000 0.279 231 T C -0.282 174.274 174.700 -0.239 0.000 0.993 231 T CA -0.487 61.483 62.100 -0.216 0.000 0.970 231 T CB 0.679 69.450 68.868 -0.162 0.000 0.950 231 T HN 0.397 nan 8.240 nan 0.000 0.441 232 I N 2.344 122.796 120.570 -0.197 0.000 2.474 232 I HA 0.342 4.512 4.170 0.000 0.000 0.294 232 I C -0.027 175.953 176.117 -0.229 0.000 1.005 232 I CA -0.871 60.238 61.300 -0.317 0.000 1.113 232 I CB 1.627 39.367 38.000 -0.434 0.000 1.289 232 I HN 0.604 nan 8.210 nan 0.000 0.436 233 H N 5.532 124.385 119.070 -0.361 0.000 2.556 233 H HA 0.354 4.910 4.556 0.000 0.000 0.310 233 H C -1.262 173.888 175.328 -0.297 0.000 1.057 233 H CA -0.599 55.311 56.048 -0.230 0.000 1.264 233 H CB 0.996 30.682 29.762 -0.127 0.000 1.404 233 H HN 0.385 nan 8.280 nan 0.000 0.462 234 Y N 1.700 122.066 120.300 0.110 0.000 2.496 234 Y HA 0.244 4.794 4.550 0.000 0.000 0.331 234 Y C 0.301 176.192 175.900 -0.016 0.000 1.140 234 Y CA -0.879 57.228 58.100 0.010 0.000 1.166 234 Y CB 1.249 39.697 38.460 -0.020 0.000 1.249 234 Y HN 0.624 nan 8.280 nan 0.000 0.479 235 N N 0.694 119.440 118.700 0.076 0.000 2.249 235 N HA 0.271 5.011 4.740 0.000 0.000 0.296 235 N C -1.913 173.513 175.510 -0.139 0.000 1.051 235 N CA -0.894 52.177 53.050 0.035 0.000 0.815 235 N CB 1.449 39.958 38.487 0.037 0.000 1.487 235 N HN 0.461 nan 8.380 nan 0.000 0.475 236 Y N 1.199 121.533 120.300 0.056 0.000 2.331 236 Y HA 0.317 4.867 4.550 0.000 0.000 0.338 236 Y C 1.194 177.049 175.900 -0.076 0.000 0.992 236 Y CA -0.638 57.467 58.100 0.007 0.000 1.121 236 Y CB 1.340 39.802 38.460 0.004 0.000 1.184 236 Y HN 0.359 nan 8.280 nan 0.000 0.469 237 M N 2.131 121.733 119.600 0.004 0.000 2.419 237 M HA 0.196 4.676 4.480 0.000 0.000 0.252 237 M C -0.498 175.618 176.300 -0.306 0.000 1.143 237 M CA 0.185 55.406 55.300 -0.133 0.000 0.985 237 M CB -0.340 32.211 32.600 -0.083 0.000 1.489 237 M HN 0.563 nan 8.290 nan 0.000 0.484 238 C N -0.210 118.954 119.300 -0.226 0.000 3.086 238 C HA 0.596 5.056 4.460 0.000 0.000 0.311 238 C C -0.830 174.081 174.990 -0.133 0.000 1.260 238 C CA -0.785 58.097 59.018 -0.227 0.000 1.426 238 C CB 1.319 29.074 27.740 0.024 0.000 1.826 238 C HN 0.426 nan 8.230 nan 0.000 0.474 239 Y N 2.058 122.399 120.300 0.068 0.000 2.301 239 Y HA 0.213 4.763 4.550 0.000 0.000 0.328 239 Y C 1.767 177.714 175.900 0.080 0.000 1.242 239 Y CA 0.421 58.570 58.100 0.081 0.000 1.323 239 Y CB 1.020 39.545 38.460 0.109 0.000 1.266 239 Y HN 0.745 nan 8.280 nan 0.000 0.527 240 S N 0.227 116.068 115.700 0.234 0.000 2.419 240 S HA -0.185 4.285 4.470 0.000 0.000 0.235 240 S C 1.865 176.551 174.600 0.143 0.000 1.019 240 S CA 1.573 59.859 58.200 0.143 0.000 0.982 240 S CB -0.383 62.871 63.200 0.089 0.000 0.789 240 S HN 0.781 nan 8.310 nan 0.000 0.490 241 S N -0.262 115.534 115.700 0.160 0.000 2.562 241 S HA 0.091 4.561 4.470 0.000 0.000 0.221 241 S C 0.670 175.344 174.600 0.123 0.000 0.975 241 S CA -0.338 57.925 58.200 0.104 0.000 0.918 241 S CB -0.832 62.397 63.200 0.049 0.000 0.772 241 S HN 0.388 nan 8.310 nan 0.000 0.531 242 C N 4.749 124.170 119.300 0.202 0.000 2.517 242 C HA 0.205 4.665 4.460 0.000 0.000 0.403 242 C C 0.877 175.946 174.990 0.132 0.000 1.467 242 C CA -0.391 58.753 59.018 0.210 0.000 1.542 242 C CB -1.431 26.494 27.740 0.309 0.000 2.482 242 C HN 0.537 nan 8.230 nan 0.000 0.610 243 M N 3.254 122.910 119.600 0.093 0.000 2.238 243 M HA 0.256 4.736 4.480 0.000 0.000 0.347 243 M C 1.443 177.782 176.300 0.065 0.000 1.173 243 M CA 0.900 56.234 55.300 0.057 0.000 1.147 243 M CB -0.549 32.070 32.600 0.032 0.000 1.547 243 M HN 1.063 nan 8.290 nan 0.000 0.455 244 G N 1.852 110.678 108.800 0.044 0.000 2.234 244 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 244 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 244 G C 0.511 175.451 174.900 0.067 0.000 0.987 244 G CA 0.530 45.659 45.100 0.047 0.000 0.625 244 G HN 1.037 nan 8.290 nan 0.000 0.532 245 G N -0.881 107.974 108.800 0.092 0.000 3.306 245 G HA2 0.537 4.497 3.960 0.000 0.000 0.202 245 G HA3 0.537 4.497 3.960 0.000 0.000 0.202 245 G C 1.351 176.335 174.900 0.140 0.000 1.673 245 G CA 0.463 45.640 45.100 0.128 0.000 0.776 245 G HN 0.242 nan 8.290 nan 0.000 0.740 246 M N -0.195 119.515 119.600 0.184 0.000 2.202 246 M HA 0.001 4.481 4.480 0.000 0.000 0.262 246 M C 0.938 177.280 176.300 0.070 0.000 1.063 246 M CA 1.135 56.575 55.300 0.233 0.000 1.097 246 M CB -0.383 32.352 32.600 0.225 0.000 1.382 246 M HN 0.487 nan 8.290 nan 0.000 0.413 247 N N 0.943 119.674 118.700 0.053 0.000 2.727 247 N HA -0.212 4.528 4.740 0.000 0.000 0.249 247 N C -0.463 175.035 175.510 -0.020 0.000 1.048 247 N CA 0.775 53.823 53.050 -0.003 0.000 0.714 247 N CB -0.497 37.950 38.487 -0.066 0.000 0.959 247 N HN 0.419 nan 8.380 nan 0.000 0.544 248 R N -3.337 117.177 120.500 0.024 0.000 3.954 248 R HA -0.251 4.089 4.340 0.000 0.000 0.422 248 R C -0.557 175.751 176.300 0.013 0.000 1.091 248 R CA 1.425 57.539 56.100 0.024 0.000 1.168 248 R CB -1.246 29.062 30.300 0.013 0.000 1.752 248 R HN 0.431 nan 8.270 nan 0.000 0.547 249 R N 2.075 122.569 120.500 -0.010 0.000 2.298 249 R HA 0.221 4.561 4.340 0.000 0.000 0.310 249 R C -2.009 174.365 176.300 0.125 0.000 1.068 249 R CA -1.559 54.532 56.100 -0.014 0.000 0.957 249 R CB 0.523 30.649 30.300 -0.289 0.000 1.003 249 R HN -0.036 nan 8.270 nan 0.000 0.454 250 P HA 0.061 nan 4.420 nan 0.000 0.271 250 P C -0.447 176.922 177.300 0.116 0.000 1.218 250 P CA 0.069 63.215 63.100 0.077 0.000 0.780 250 P CB 0.678 32.403 31.700 0.042 0.000 0.901 251 I N -0.800 119.770 120.570 -0.001 0.000 2.957 251 I HA 0.615 4.785 4.170 0.000 0.000 0.310 251 I C -0.918 175.121 176.117 -0.130 0.000 1.063 251 I CA -1.601 59.648 61.300 -0.086 0.000 1.033 251 I CB 1.941 39.827 38.000 -0.191 0.000 1.230 251 I HN 0.089 nan 8.210 nan 0.000 0.447 252 L N 2.033 123.161 121.223 -0.158 0.000 2.362 252 L HA 0.560 4.900 4.340 0.000 0.000 0.271 252 L C -0.443 176.251 176.870 -0.293 0.000 1.002 252 L CA -0.578 54.140 54.840 -0.205 0.000 0.818 252 L CB 2.256 44.241 42.059 -0.124 0.000 1.298 252 L HN 0.662 nan 8.230 nan 0.000 0.420 253 T N 3.382 117.620 114.554 -0.527 0.000 2.795 253 T HA 0.589 4.939 4.350 0.000 0.000 0.282 253 T C -0.176 174.258 174.700 -0.444 0.000 0.980 253 T CA -0.220 61.552 62.100 -0.546 0.000 1.012 253 T CB 0.989 69.329 68.868 -0.880 0.000 0.936 253 T HN 0.253 nan 8.240 nan 0.000 0.457 254 I N 4.424 124.870 120.570 -0.207 0.000 2.339 254 I HA 0.394 4.564 4.170 0.000 0.000 0.290 254 I C -0.436 175.688 176.117 0.012 0.000 0.994 254 I CA -0.836 60.429 61.300 -0.058 0.000 1.191 254 I CB 1.215 39.199 38.000 -0.027 0.000 1.343 254 I HN 0.330 nan 8.210 nan 0.000 0.458 255 I N 5.449 126.103 120.570 0.140 0.000 2.354 255 I HA 0.353 4.523 4.170 0.000 0.000 0.292 255 I C 0.044 176.314 176.117 0.255 0.000 0.989 255 I CA -0.200 61.235 61.300 0.225 0.000 1.188 255 I CB 1.507 39.738 38.000 0.385 0.000 1.342 255 I HN 0.489 nan 8.210 nan 0.000 0.457 256 T N 6.829 121.459 114.554 0.126 0.000 2.829 256 T HA 0.489 4.840 4.350 0.000 0.000 0.280 256 T C -0.415 174.183 174.700 -0.170 0.000 0.999 256 T CA -0.493 61.618 62.100 0.018 0.000 0.983 256 T CB 2.126 71.002 68.868 0.015 0.000 0.968 256 T HN 0.288 nan 8.240 nan 0.000 0.446 257 L N 3.577 124.530 121.223 -0.450 0.000 2.275 257 L HA 0.534 4.874 4.340 0.000 0.000 0.288 257 L C -0.284 176.425 176.870 -0.269 0.000 1.046 257 L CA 0.143 54.636 54.840 -0.578 0.000 0.805 257 L CB 0.494 41.893 42.059 -1.101 0.000 1.193 257 L HN 0.655 nan 8.230 nan 0.000 0.426 258 E N 2.012 122.102 120.200 -0.182 0.000 2.369 258 E HA 0.370 4.720 4.350 0.000 0.000 0.270 258 E C -1.335 175.211 176.600 -0.090 0.000 0.909 258 E CA -0.937 55.405 56.400 -0.096 0.000 0.775 258 E CB 1.569 31.233 29.700 -0.060 0.000 1.270 258 E HN 0.680 nan 8.360 nan 0.000 0.445 259 D N -0.177 120.192 120.400 -0.052 0.000 2.447 259 D HA -0.018 4.622 4.640 0.000 0.000 0.265 259 D C 0.988 177.265 176.300 -0.038 0.000 1.250 259 D CA -0.392 53.580 54.000 -0.047 0.000 1.046 259 D CB 0.310 41.101 40.800 -0.016 0.000 1.095 259 D HN 0.342 nan 8.370 nan 0.000 0.555 260 S N -1.345 114.336 115.700 -0.031 0.000 2.474 260 S HA -0.120 4.350 4.470 0.000 0.000 0.235 260 S C 1.521 176.110 174.600 -0.019 0.000 0.997 260 S CA 0.701 58.885 58.200 -0.025 0.000 0.949 260 S CB -0.545 62.642 63.200 -0.021 0.000 0.766 260 S HN 0.364 nan 8.310 nan 0.000 0.517 261 S N 0.309 116.000 115.700 -0.016 0.000 2.524 261 S HA 0.456 4.926 4.470 0.000 0.000 0.216 261 S C 1.469 176.061 174.600 -0.014 0.000 0.987 261 S CA 0.378 58.570 58.200 -0.013 0.000 0.909 261 S CB 0.156 63.351 63.200 -0.009 0.000 0.781 261 S HN 1.031 nan 8.310 nan 0.000 0.521 262 G N 1.981 110.770 108.800 -0.018 0.000 2.176 262 G HA2 -0.199 3.761 3.960 0.000 0.000 0.232 262 G HA3 -0.199 3.761 3.960 0.000 0.000 0.232 262 G C -0.208 174.682 174.900 -0.016 0.000 0.986 262 G CA -0.533 44.556 45.100 -0.019 0.000 0.643 262 G HN 0.419 nan 8.290 nan 0.000 0.522 263 N N 0.246 118.939 118.700 -0.011 0.000 2.508 263 N HA 0.366 5.106 4.740 0.000 0.000 0.264 263 N C 0.346 175.858 175.510 0.004 0.000 1.216 263 N CA -0.324 52.724 53.050 -0.003 0.000 0.943 263 N CB 1.427 39.917 38.487 0.005 0.000 1.113 263 N HN 0.352 nan 8.380 nan 0.000 0.447 264 L N 2.050 123.281 121.223 0.015 0.000 2.455 264 L HA 0.059 4.399 4.340 0.000 0.000 0.272 264 L C 0.688 177.625 176.870 0.112 0.000 1.174 264 L CA 0.567 55.435 54.840 0.046 0.000 0.869 264 L CB 0.142 42.223 42.059 0.037 0.000 1.130 264 L HN 0.552 nan 8.230 nan 0.000 0.474 265 L N 4.339 125.619 121.223 0.095 0.000 2.653 265 L HA 0.522 4.862 4.340 0.000 0.000 0.230 265 L C 0.833 177.768 176.870 0.108 0.000 1.055 265 L CA 0.282 55.197 54.840 0.124 0.000 0.880 265 L CB 0.247 42.329 42.059 0.037 0.000 1.195 265 L HN 0.789 nan 8.230 nan 0.000 0.492 266 G N 0.062 108.895 108.800 0.055 0.000 2.632 266 G HA2 0.558 4.518 3.960 0.000 0.000 0.292 266 G HA3 0.558 4.518 3.960 0.000 0.000 0.292 266 G C -1.951 173.070 174.900 0.200 0.000 1.465 266 G CA -0.473 44.677 45.100 0.084 0.000 0.824 266 G HN -0.102 nan 8.290 nan 0.000 0.509 267 R N 0.401 121.155 120.500 0.422 0.000 2.604 267 R HA 0.596 4.936 4.340 0.000 0.000 0.270 267 R C -2.291 174.252 176.300 0.405 0.000 1.052 267 R CA -0.613 55.724 56.100 0.394 0.000 0.902 267 R CB 2.571 33.042 30.300 0.285 0.000 1.233 267 R HN 0.600 nan 8.270 nan 0.000 0.455 268 D N 0.236 120.859 120.400 0.371 0.000 2.643 268 D HA 0.533 5.173 4.640 0.000 0.000 0.283 268 D C -1.731 174.724 176.300 0.260 0.000 1.242 268 D CA 0.052 54.212 54.000 0.267 0.000 0.863 268 D CB 2.441 43.347 40.800 0.176 0.000 1.382 268 D HN 0.603 nan 8.370 nan 0.000 0.444 269 S N -0.435 115.429 115.700 0.273 0.000 2.587 269 S HA 0.820 5.290 4.470 0.000 0.000 0.269 269 S C -1.454 173.357 174.600 0.351 0.000 1.154 269 S CA -0.953 57.372 58.200 0.209 0.000 0.824 269 S CB 1.302 64.549 63.200 0.078 0.000 1.118 269 S HN 0.582 nan 8.310 nan 0.000 0.462 270 F N -1.253 118.775 119.950 0.129 0.000 2.678 270 F HA 0.778 5.305 4.527 0.000 0.000 0.308 270 F C -0.694 175.123 175.800 0.029 0.000 1.118 270 F CA -0.981 57.082 58.000 0.105 0.000 0.959 270 F CB 0.993 40.083 39.000 0.150 0.000 1.305 270 F HN 0.844 nan 8.300 nan 0.000 0.443 271 E N 1.301 121.560 120.200 0.099 0.000 2.373 271 E HA 0.656 5.006 4.350 0.000 0.000 0.263 271 E C -1.523 175.041 176.600 -0.059 0.000 1.073 271 E CA -0.663 55.706 56.400 -0.051 0.000 0.894 271 E CB 1.554 31.218 29.700 -0.058 0.000 1.008 271 E HN 0.616 nan 8.360 nan 0.000 0.420 272 V N 3.525 123.325 119.914 -0.190 0.000 2.841 272 V HA 0.441 4.561 4.120 0.000 0.000 0.310 272 V C -0.628 175.275 176.094 -0.318 0.000 1.090 272 V CA -0.808 61.325 62.300 -0.278 0.000 0.930 272 V CB 1.930 33.492 31.823 -0.434 0.000 1.014 272 V HN 0.678 nan 8.190 nan 0.000 0.425 273 R N 2.811 123.082 120.500 -0.381 0.000 2.476 273 R HA 0.735 5.075 4.340 0.000 0.000 0.305 273 R C -1.885 174.340 176.300 -0.126 0.000 0.965 273 R CA -0.383 55.576 56.100 -0.235 0.000 0.867 273 R CB 1.961 32.106 30.300 -0.258 0.000 1.176 273 R HN 0.550 nan 8.270 nan 0.000 0.447 274 V N 5.380 125.269 119.914 -0.042 0.000 2.370 274 V HA 0.416 4.536 4.120 0.000 0.000 0.279 274 V C 0.179 176.416 176.094 0.238 0.000 1.029 274 V CA -0.457 61.871 62.300 0.046 0.000 0.870 274 V CB 0.595 32.425 31.823 0.013 0.000 0.984 274 V HN 0.985 nan 8.190 nan 0.000 0.451 275 C N 2.514 121.990 119.300 0.293 0.000 3.323 275 C HA 0.884 5.344 4.460 0.000 0.000 0.324 275 C C 1.429 176.621 174.990 0.337 0.000 1.428 275 C CA -0.184 59.033 59.018 0.331 0.000 1.368 275 C CB 1.325 29.192 27.740 0.211 0.000 1.731 275 C HN 0.850 nan 8.230 nan 0.000 0.455 276 A N -0.738 122.183 122.820 0.169 0.000 1.929 276 A HA 0.158 4.478 4.320 0.000 0.000 0.216 276 A C 0.944 178.606 177.584 0.129 0.000 1.176 276 A CA 1.580 53.702 52.037 0.141 0.000 0.628 276 A CB -0.635 18.351 19.000 -0.023 0.000 0.816 276 A HN 1.067 nan 8.150 nan 0.000 0.444 277 C N -0.392 118.974 119.300 0.110 0.000 2.816 277 C HA 0.416 4.876 4.460 0.000 0.000 0.255 277 C C -1.745 173.318 174.990 0.123 0.000 1.141 277 C CA -0.877 58.200 59.018 0.099 0.000 1.554 277 C CB 0.551 28.330 27.740 0.065 0.000 1.778 277 C HN 0.369 nan 8.230 nan 0.000 0.429 278 P HA -0.084 nan 4.420 nan 0.000 0.215 278 P C 1.771 179.132 177.300 0.102 0.000 1.157 278 P CA 1.743 64.956 63.100 0.189 0.000 0.868 278 P CB 0.200 32.014 31.700 0.190 0.000 0.788 279 G N -0.076 108.775 108.800 0.086 0.000 2.440 279 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 279 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 279 G C 1.778 176.766 174.900 0.147 0.000 1.154 279 G CA 0.748 45.921 45.100 0.121 0.000 0.767 279 G HN 0.215 nan 8.290 nan 0.000 0.552 280 R N 0.226 120.772 120.500 0.076 0.000 2.066 280 R HA -0.074 4.266 4.340 0.000 0.000 0.232 280 R C 2.016 178.306 176.300 -0.017 0.000 1.131 280 R CA 1.691 57.810 56.100 0.031 0.000 0.955 280 R CB -0.274 30.044 30.300 0.030 0.000 0.851 280 R HN 0.185 nan 8.270 nan 0.000 0.432 281 D N -0.489 119.913 120.400 0.003 0.000 2.178 281 D HA -0.183 4.457 4.640 0.000 0.000 0.202 281 D C 1.412 177.552 176.300 -0.267 0.000 0.974 281 D CA 0.903 54.895 54.000 -0.014 0.000 0.841 281 D CB -0.406 40.498 40.800 0.174 0.000 0.953 281 D HN 0.391 nan 8.370 nan 0.000 0.478 282 W N 2.430 123.259 121.300 -0.785 0.000 2.355 282 W HA -0.155 4.505 4.660 0.000 0.000 0.309 282 W C 2.172 178.376 176.519 -0.525 0.000 1.206 282 W CA 1.441 58.057 57.345 -1.214 0.000 1.284 282 W CB -0.200 28.670 29.460 -0.984 0.000 1.145 282 W HN -0.172 nan 8.180 nan 0.000 0.502 283 R N -0.406 119.774 120.500 -0.534 0.000 2.073 283 R HA -0.134 4.206 4.340 0.000 0.000 0.234 283 R C 2.223 178.265 176.300 -0.429 0.000 1.134 283 R CA 2.333 58.052 56.100 -0.635 0.000 0.952 283 R CB -1.212 28.897 30.300 -0.318 0.000 0.850 283 R HN 0.139 nan 8.270 nan 0.000 0.433 284 T N 1.114 115.511 114.554 -0.262 0.000 2.652 284 T HA -0.171 4.179 4.350 0.000 0.000 0.267 284 T C 1.627 176.232 174.700 -0.158 0.000 1.039 284 T CA 1.562 63.564 62.100 -0.163 0.000 1.153 284 T CB -0.187 68.632 68.868 -0.081 0.000 0.863 284 T HN 0.384 nan 8.240 nan 0.000 0.428 285 E N 0.589 120.701 120.200 -0.145 0.000 2.150 285 E HA -0.092 4.258 4.350 0.000 0.000 0.193 285 E C 2.185 178.703 176.600 -0.136 0.000 0.985 285 E CA 0.717 57.080 56.400 -0.063 0.000 0.814 285 E CB -0.024 29.748 29.700 0.120 0.000 0.752 285 E HN 0.535 nan 8.360 nan 0.000 0.466 286 E N 0.133 120.143 120.200 -0.317 0.000 2.442 286 E HA -0.093 4.257 4.350 0.000 0.000 0.195 286 E C 1.710 178.143 176.600 -0.278 0.000 1.030 286 E CA 0.113 56.310 56.400 -0.339 0.000 0.869 286 E CB 0.342 29.663 29.700 -0.630 0.000 0.857 286 E HN 0.114 nan 8.360 nan 0.000 0.505 287 E N 1.173 121.219 120.200 -0.256 0.000 2.102 287 E HA -0.044 4.306 4.350 0.000 0.000 0.190 287 E C 1.412 177.939 176.600 -0.120 0.000 0.971 287 E CA 0.622 56.910 56.400 -0.186 0.000 0.821 287 E CB -0.031 29.563 29.700 -0.176 0.000 0.777 287 E HN 0.293 nan 8.360 nan 0.000 0.460 288 N N 0.557 119.195 118.700 -0.102 0.000 2.104 288 N HA -0.134 4.606 4.740 0.000 0.000 0.190 288 N C 1.433 176.910 175.510 -0.054 0.000 1.024 288 N CA 0.278 53.290 53.050 -0.064 0.000 0.853 288 N CB 0.080 38.540 38.487 -0.045 0.000 1.008 288 N HN 0.100 nan 8.380 nan 0.000 0.424 289 L N 0.000 121.186 121.223 -0.062 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 289 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502