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 2o0o_1_A DATA FIRST_RESID 92 DATA SEQUENCE GDKPRAHLTV VRQTPTQHFK NQFPALHWEH ELGLAFTKNR MNYTNKFLLI DATA SEQUENCE PESGDYFIYS QVTFRGMTSE CXXXXXXXRP NKPDSITVVI TKVTDSYPEP DATA SEQUENCE TQLLMGTKSV CEVGSNWFQP IYLGAMFSLQ EGDKLMVNVS DISLVDYTKE DATA SEQUENCE DKTFFGAFLL 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 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 92 G C 0.000 174.904 174.900 0.007 0.000 0.946 92 G CA 0.000 45.101 45.100 0.001 0.000 0.502 93 D N 1.669 122.079 120.400 0.018 0.000 2.517 93 D HA 0.633 5.272 4.640 -0.003 0.000 0.301 93 D C -0.092 176.236 176.300 0.046 0.000 1.202 93 D CA -0.374 53.644 54.000 0.030 0.000 0.910 93 D CB 0.176 40.993 40.800 0.030 0.000 1.021 93 D HN 0.374 nan 8.370 nan 0.000 0.499 94 K N 1.441 121.872 120.400 0.051 0.000 2.205 94 K HA 0.482 4.801 4.320 -0.003 0.000 0.279 94 K C -2.600 174.071 176.600 0.118 0.000 1.027 94 K CA -1.502 54.825 56.287 0.067 0.000 0.932 94 K CB 1.745 34.279 32.500 0.055 0.000 1.032 94 K HN 0.217 nan 8.250 nan 0.000 0.466 95 P HA 0.009 nan 4.420 nan 0.000 0.269 95 P C -1.068 176.402 177.300 0.283 0.000 1.209 95 P CA 0.042 63.274 63.100 0.220 0.000 0.776 95 P CB 0.563 32.434 31.700 0.285 0.000 0.876 96 R N 0.891 121.565 120.500 0.290 0.000 2.739 96 R HA 0.853 5.191 4.340 -0.003 0.000 0.266 96 R C -2.211 174.241 176.300 0.254 0.000 1.044 96 R CA -1.158 55.147 56.100 0.342 0.000 0.885 96 R CB 0.781 31.318 30.300 0.395 0.000 1.260 96 R HN 0.432 nan 8.270 nan 0.000 0.477 97 A N 1.160 124.009 122.820 0.047 0.000 2.582 97 A HA 0.543 4.862 4.320 -0.003 0.000 0.297 97 A C -2.113 175.124 177.584 -0.578 0.000 1.059 97 A CA -0.694 51.123 52.037 -0.366 0.000 0.705 97 A CB 1.706 20.566 19.000 -0.233 0.000 1.279 97 A HN 0.866 nan 8.150 nan 0.000 0.404 98 H N 1.799 120.184 119.070 -1.142 0.000 2.646 98 H HA 0.701 5.255 4.556 -0.003 0.000 0.328 98 H C -1.389 173.587 175.328 -0.588 0.000 0.998 98 H CA -0.459 55.160 56.048 -0.715 0.000 1.225 98 H CB 0.718 30.158 29.762 -0.537 0.000 1.457 98 H HN 0.511 nan 8.280 nan 0.000 0.505 99 L N 3.726 124.390 121.223 -0.931 0.000 2.352 99 L HA 0.570 4.909 4.340 -0.003 0.000 0.269 99 L C 0.294 176.797 176.870 -0.612 0.000 1.034 99 L CA -0.440 53.937 54.840 -0.772 0.000 0.806 99 L CB 1.734 43.145 42.059 -1.080 0.000 1.244 99 L HN 0.923 nan 8.230 nan 0.000 0.447 100 T N -1.606 112.842 114.554 -0.178 0.000 2.900 100 T HA 0.593 4.942 4.350 -0.003 0.000 0.295 100 T C -0.313 174.644 174.700 0.429 0.000 1.044 100 T CA -0.731 61.443 62.100 0.123 0.000 0.995 100 T CB 1.472 70.402 68.868 0.103 0.000 1.072 100 T HN 0.308 nan 8.240 nan 0.000 0.473 101 V N 2.290 122.491 119.914 0.478 0.000 2.999 101 V HA 0.546 4.665 4.120 -0.003 0.000 0.307 101 V C 0.159 176.308 176.094 0.092 0.000 1.084 101 V CA 0.469 62.927 62.300 0.264 0.000 1.155 101 V CB 0.836 32.755 31.823 0.159 0.000 0.975 101 V HN 1.080 nan 8.190 nan 0.000 0.490 102 V N 3.744 123.606 119.914 -0.085 0.000 3.114 102 V HA 0.605 4.724 4.120 -0.003 0.000 0.308 102 V C 0.853 176.802 176.094 -0.242 0.000 1.168 102 V CA -0.483 61.742 62.300 -0.124 0.000 1.015 102 V CB 1.432 33.148 31.823 -0.178 0.000 1.050 102 V HN 0.784 nan 8.190 nan 0.000 0.433 103 R N 0.703 121.008 120.500 -0.325 0.000 2.234 103 R HA -0.221 4.117 4.340 -0.003 0.000 0.262 103 R C 0.708 176.675 176.300 -0.555 0.000 1.150 103 R CA 2.581 58.250 56.100 -0.718 0.000 0.981 103 R CB -0.503 29.489 30.300 -0.513 0.000 0.899 103 R HN 1.158 nan 8.270 nan 0.000 0.458 104 Q N -2.247 117.361 119.800 -0.319 0.000 3.064 104 Q HA -0.097 4.242 4.340 -0.003 0.000 0.093 104 Q C -1.690 174.327 176.000 0.028 0.000 1.606 104 Q CA 1.267 56.999 55.803 -0.118 0.000 0.304 104 Q CB -0.841 27.794 28.738 -0.171 0.000 0.579 104 Q HN 0.396 nan 8.270 nan 0.000 0.322 105 T N 6.487 121.177 114.554 0.226 0.000 2.767 105 T HA 0.643 4.991 4.350 -0.003 0.000 0.284 105 T C -2.162 172.490 174.700 -0.080 0.000 0.973 105 T CA -0.853 61.238 62.100 -0.015 0.000 0.996 105 T CB 0.919 69.724 68.868 -0.105 0.000 0.927 105 T HN 0.481 nan 8.240 nan 0.000 0.456 106 P HA 0.096 nan 4.420 nan 0.000 0.265 106 P C -0.455 176.770 177.300 -0.125 0.000 1.187 106 P CA 0.007 63.050 63.100 -0.095 0.000 0.766 106 P CB 0.555 32.207 31.700 -0.080 0.000 0.820 107 T N 1.229 115.698 114.554 -0.141 0.000 2.907 107 T HA 0.133 4.482 4.350 -0.003 0.000 0.292 107 T C -0.389 174.182 174.700 -0.214 0.000 1.043 107 T CA -0.626 61.371 62.100 -0.171 0.000 1.003 107 T CB 1.030 69.797 68.868 -0.168 0.000 1.084 107 T HN 0.306 nan 8.240 nan 0.000 0.483 108 Q N 2.610 122.228 119.800 -0.304 0.000 2.286 108 Q HA 0.002 4.341 4.340 -0.003 0.000 0.290 108 Q C -0.608 175.048 176.000 -0.575 0.000 1.049 108 Q CA 0.295 55.782 55.803 -0.525 0.000 0.923 108 Q CB 0.222 28.432 28.738 -0.880 0.000 1.183 108 Q HN 0.622 nan 8.270 nan 0.000 0.383 109 H N 5.021 123.795 119.070 -0.494 0.000 2.846 109 H HA 0.128 4.682 4.556 -0.003 0.000 0.278 109 H C -0.278 174.913 175.328 -0.229 0.000 1.117 109 H CA 0.032 55.909 56.048 -0.285 0.000 1.406 109 H CB -0.375 29.307 29.762 -0.134 0.000 1.445 109 H HN 0.607 nan 8.280 nan 0.000 0.469 110 F N 2.791 122.867 119.950 0.211 0.000 2.536 110 F HA 0.243 4.768 4.527 -0.003 0.000 0.278 110 F C 1.609 177.415 175.800 0.009 0.000 0.945 110 F CA 0.358 58.388 58.000 0.049 0.000 1.244 110 F CB 0.187 39.212 39.000 0.042 0.000 1.118 110 F HN 0.425 nan 8.300 nan 0.000 0.725 111 K N 0.303 120.878 120.400 0.292 0.000 2.303 111 K HA 0.378 4.697 4.320 -0.003 0.000 0.233 111 K C -0.562 176.135 176.600 0.161 0.000 1.046 111 K CA -0.726 55.653 56.287 0.153 0.000 0.895 111 K CB -0.096 nan 32.500 nan 0.000 1.220 111 K HN 0.028 nan 8.250 nan 0.000 0.470 112 N N 2.076 120.824 118.700 0.080 0.000 2.968 112 N HA 0.054 4.792 4.740 -0.003 0.000 0.271 112 N C -0.783 174.723 175.510 -0.006 0.000 1.174 112 N CA 0.057 53.142 53.050 0.057 0.000 1.096 112 N CB -0.323 38.164 38.487 -0.000 0.000 1.403 112 N HN 0.671 nan 8.380 nan 0.000 0.522 113 Q N 0.347 120.151 119.800 0.007 0.000 2.626 113 Q HA 0.400 4.739 4.340 -0.003 0.000 0.300 113 Q C -1.028 174.936 176.000 -0.060 0.000 0.988 113 Q CA -0.899 54.863 55.803 -0.068 0.000 0.761 113 Q CB 0.642 29.394 28.738 0.024 0.000 1.494 113 Q HN -0.034 nan 8.270 nan 0.000 0.439 114 F N 1.586 121.542 119.950 0.009 0.000 2.484 114 F HA 0.313 4.837 4.527 -0.004 0.000 0.360 114 F C -1.928 173.849 175.800 -0.038 0.000 1.101 114 F CA -1.654 56.338 58.000 -0.013 0.000 1.251 114 F CB 0.220 39.215 39.000 -0.007 0.000 1.132 114 F HN 0.326 nan 8.300 nan 0.000 0.570 115 P HA 0.315 nan 4.420 nan 0.000 0.275 115 P C -1.085 176.208 177.300 -0.011 0.000 1.227 115 P CA -0.253 62.861 63.100 0.024 0.000 0.781 115 P CB 0.917 32.604 31.700 -0.022 0.000 0.906 116 A N 3.005 125.786 122.820 -0.065 0.000 2.282 116 A HA 0.619 4.938 4.320 -0.003 0.000 0.319 116 A C -0.802 176.674 177.584 -0.180 0.000 1.121 116 A CA -0.352 51.613 52.037 -0.120 0.000 0.836 116 A CB 0.182 19.091 19.000 -0.150 0.000 1.146 116 A HN 0.406 nan 8.150 nan 0.000 0.494 117 L N 2.071 123.127 121.223 -0.278 0.000 2.344 117 L HA 0.441 4.780 4.340 -0.003 0.000 0.272 117 L C 0.540 177.094 176.870 -0.527 0.000 1.035 117 L CA -0.171 54.354 54.840 -0.525 0.000 0.807 117 L CB 1.241 42.695 42.059 -1.009 0.000 1.237 117 L HN 0.852 nan 8.230 nan 0.000 0.442 118 H N -1.087 117.605 119.070 -0.630 0.000 2.621 118 H HA 0.612 5.166 4.556 -0.003 0.000 0.360 118 H C -1.554 173.511 175.328 -0.437 0.000 1.163 118 H CA -0.856 55.012 56.048 -0.300 0.000 1.194 118 H CB 1.027 30.740 29.762 -0.082 0.000 1.649 118 H HN 0.514 nan 8.280 nan 0.000 0.532 119 W N -0.170 121.149 121.300 0.032 0.000 3.274 119 W HA 0.425 5.083 4.660 -0.004 0.000 0.353 119 W C -0.183 176.323 176.519 -0.021 0.000 1.147 119 W CA -0.806 56.457 57.345 -0.137 0.000 1.054 119 W CB 0.461 29.786 29.460 -0.225 0.000 1.510 119 W HN 0.387 nan 8.180 nan 0.000 0.602 120 E N 1.735 122.096 120.200 0.267 0.000 2.197 120 E HA 0.152 4.501 4.350 -0.003 0.000 0.281 120 E C 0.202 176.913 176.600 0.185 0.000 0.995 120 E CA -0.121 56.419 56.400 0.234 0.000 0.808 120 E CB 0.621 30.410 29.700 0.148 0.000 1.093 120 E HN 0.599 nan 8.360 nan 0.000 0.394 121 H N 2.600 121.696 119.070 0.045 0.000 2.767 121 H HA 0.288 4.843 4.556 -0.002 0.000 0.260 121 H C 0.364 175.737 175.328 0.075 0.000 1.172 121 H CA 0.110 56.150 56.048 -0.013 0.000 1.048 121 H CB 0.350 30.136 29.762 0.040 0.000 1.697 121 H HN 0.630 nan 8.280 nan 0.000 0.606 122 E N 0.548 120.631 120.200 -0.196 0.000 2.820 122 E HA 0.164 4.513 4.350 -0.003 0.000 0.210 122 E C -0.118 176.469 176.600 -0.021 0.000 1.005 122 E CA -0.315 55.988 56.400 -0.162 0.000 1.678 122 E CB 0.251 29.766 29.700 -0.307 0.000 2.013 122 E HN 0.092 nan 8.360 nan 0.000 1.011 123 L N 1.903 123.129 121.223 0.005 0.000 2.475 123 L HA 0.431 4.769 4.340 -0.003 0.000 0.253 123 L C 1.420 178.327 176.870 0.061 0.000 1.198 123 L CA 0.471 55.332 54.840 0.035 0.000 0.814 123 L CB 0.211 42.295 42.059 0.042 0.000 1.134 123 L HN 0.525 nan 8.230 nan 0.000 0.478 124 G N 0.497 109.333 108.800 0.059 0.000 2.594 124 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.297 124 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.297 124 G C 0.523 175.484 174.900 0.102 0.000 1.273 124 G CA 0.408 45.551 45.100 0.072 0.000 0.974 124 G HN 0.610 nan 8.290 nan 0.000 0.552 125 L N 1.656 122.955 121.223 0.127 0.000 2.622 125 L HA 0.368 4.707 4.340 -0.003 0.000 0.233 125 L C 2.064 179.123 176.870 0.314 0.000 1.156 125 L CA 0.513 55.466 54.840 0.188 0.000 0.866 125 L CB -0.932 41.226 42.059 0.164 0.000 0.980 125 L HN 0.758 nan 8.230 nan 0.000 0.448 126 A N 1.027 123.974 122.820 0.213 0.000 2.351 126 A HA 0.555 4.873 4.320 -0.003 0.000 0.257 126 A C -0.379 177.355 177.584 0.249 0.000 1.087 126 A CA -0.051 52.069 52.037 0.138 0.000 0.798 126 A CB 0.227 19.254 19.000 0.045 0.000 1.033 126 A HN 0.301 nan 8.150 nan 0.000 0.488 127 F N -1.466 118.505 119.950 0.035 0.000 2.793 127 F HA 0.617 5.143 4.527 -0.002 0.000 0.316 127 F C -0.739 175.088 175.800 0.044 0.000 1.147 127 F CA -0.317 57.699 58.000 0.027 0.000 0.930 127 F CB 0.944 39.965 39.000 0.035 0.000 1.277 127 F HN 0.725 nan 8.300 nan 0.000 0.443 128 T N 0.359 115.113 114.554 0.334 0.000 2.952 128 T HA 0.759 5.107 4.350 -0.003 0.000 0.305 128 T C -1.414 173.473 174.700 0.311 0.000 1.064 128 T CA -0.887 61.361 62.100 0.248 0.000 1.008 128 T CB 2.174 71.171 68.868 0.216 0.000 1.078 128 T HN 1.137 nan 8.240 nan 0.000 0.459 129 K N 1.012 121.585 120.400 0.290 0.000 2.548 129 K HA 0.523 4.841 4.320 -0.003 0.000 0.282 129 K C -0.957 175.744 176.600 0.169 0.000 1.006 129 K CA -1.203 55.209 56.287 0.208 0.000 0.892 129 K CB 1.057 33.669 32.500 0.188 0.000 1.499 129 K HN 0.680 nan 8.250 nan 0.000 0.433 130 N N 1.295 120.068 118.700 0.122 0.000 2.671 130 N HA -0.219 4.519 4.740 -0.003 0.000 0.261 130 N C -0.888 174.691 175.510 0.115 0.000 1.053 130 N CA 0.770 53.884 53.050 0.106 0.000 0.732 130 N CB -0.818 37.734 38.487 0.109 0.000 0.887 130 N HN 0.770 nan 8.380 nan 0.000 0.546 131 R N -3.540 117.022 120.500 0.104 0.000 4.016 131 R HA -0.246 4.093 4.340 -0.003 0.000 0.385 131 R C -0.025 176.341 176.300 0.111 0.000 1.158 131 R CA 1.361 57.521 56.100 0.099 0.000 1.117 131 R CB -1.102 29.251 30.300 0.088 0.000 1.635 131 R HN 0.462 nan 8.270 nan 0.000 0.560 132 M N 1.958 121.637 119.600 0.132 0.000 2.194 132 M HA 0.195 4.674 4.480 -0.003 0.000 0.347 132 M C -0.303 176.073 176.300 0.127 0.000 1.439 132 M CA -0.064 55.312 55.300 0.127 0.000 1.131 132 M CB 0.625 33.310 32.600 0.141 0.000 1.733 132 M HN 0.060 nan 8.290 nan 0.000 0.467 133 N N 4.208 122.974 118.700 0.110 0.000 2.417 133 N HA 0.171 4.910 4.740 -0.003 0.000 0.274 133 N C -2.198 173.404 175.510 0.153 0.000 0.987 133 N CA -0.327 52.797 53.050 0.123 0.000 0.912 133 N CB 0.713 39.248 38.487 0.079 0.000 1.177 133 N HN 0.617 nan 8.380 nan 0.000 0.490 134 Y N 3.157 123.478 120.300 0.035 0.000 2.504 134 Y HA 0.433 4.982 4.550 -0.003 0.000 0.339 134 Y C -0.668 175.201 175.900 -0.051 0.000 0.974 134 Y CA -0.452 57.638 58.100 -0.016 0.000 1.232 134 Y CB 0.483 38.895 38.460 -0.080 0.000 1.108 134 Y HN 0.387 nan 8.280 nan 0.000 0.509 135 T N 5.562 119.877 114.554 -0.400 0.000 2.921 135 T HA 0.295 4.643 4.350 -0.003 0.000 0.297 135 T C -0.695 173.852 174.700 -0.255 0.000 1.013 135 T CA -0.568 61.310 62.100 -0.369 0.000 0.990 135 T CB 0.460 69.255 68.868 -0.121 0.000 1.023 135 T HN 0.723 nan 8.240 nan 0.000 0.447 136 N N 3.524 122.047 118.700 -0.294 0.000 2.727 136 N HA -0.172 4.567 4.740 -0.003 0.000 0.251 136 N C 0.202 175.590 175.510 -0.204 0.000 1.040 136 N CA 1.506 54.474 53.050 -0.137 0.000 0.712 136 N CB -1.330 37.192 38.487 0.058 0.000 0.912 136 N HN 0.944 nan 8.380 nan 0.000 0.545 137 K N -2.562 117.656 120.400 -0.303 0.000 3.274 137 K HA -0.258 4.061 4.320 -0.003 0.000 0.305 137 K C -0.544 175.975 176.600 -0.136 0.000 1.225 137 K CA 1.535 57.752 56.287 -0.116 0.000 0.904 137 K CB -1.600 30.739 32.500 -0.268 0.000 1.227 137 K HN 0.376 nan 8.250 nan 0.000 0.453 138 F N -0.077 119.956 119.950 0.138 0.000 2.561 138 F HA 0.479 5.004 4.527 -0.004 0.000 0.321 138 F C 0.091 176.056 175.800 0.275 0.000 1.065 138 F CA -1.305 56.813 58.000 0.196 0.000 0.934 138 F CB 1.222 40.255 39.000 0.056 0.000 1.215 138 F HN -0.172 nan 8.300 nan 0.000 0.471 139 L N 3.623 125.134 121.223 0.481 0.000 2.321 139 L HA 0.476 4.815 4.340 -0.003 0.000 0.272 139 L C -0.893 176.056 176.870 0.132 0.000 1.050 139 L CA -0.281 54.726 54.840 0.277 0.000 0.893 139 L CB 0.401 42.527 42.059 0.112 0.000 1.272 139 L HN 0.554 nan 8.230 nan 0.000 0.435 140 L N 4.882 126.166 121.223 0.101 0.000 2.418 140 L HA 0.278 4.617 4.340 -0.003 0.000 0.274 140 L C -0.144 176.715 176.870 -0.018 0.000 1.135 140 L CA -0.089 54.761 54.840 0.016 0.000 0.870 140 L CB 0.337 42.403 42.059 0.013 0.000 1.154 140 L HN 0.373 nan 8.230 nan 0.000 0.462 141 I N 8.387 128.910 120.570 -0.078 0.000 2.505 141 I HA 0.091 4.259 4.170 -0.003 0.000 0.287 141 I C -1.181 174.938 176.117 0.003 0.000 1.104 141 I CA -1.902 59.334 61.300 -0.107 0.000 1.387 141 I CB 0.567 38.435 38.000 -0.221 0.000 1.404 141 I HN 0.548 nan 8.210 nan 0.000 0.528 142 P HA -0.080 nan 4.420 nan 0.000 0.218 142 P C 0.137 177.503 177.300 0.110 0.000 1.152 142 P CA 1.108 64.264 63.100 0.093 0.000 0.826 142 P CB 0.455 32.225 31.700 0.116 0.000 0.790 143 E N -1.632 118.676 120.200 0.179 0.000 2.367 143 E HA 0.515 4.864 4.350 -0.003 0.000 0.273 143 E C -0.522 176.217 176.600 0.231 0.000 0.903 143 E CA -0.906 55.593 56.400 0.166 0.000 0.764 143 E CB 0.899 30.681 29.700 0.137 0.000 1.252 143 E HN 0.004 nan 8.360 nan 0.000 0.446 144 S N -0.066 115.729 115.700 0.159 0.000 2.617 144 S HA 0.806 5.275 4.470 -0.003 0.000 0.259 144 S C 0.825 175.542 174.600 0.196 0.000 1.301 144 S CA 0.295 58.600 58.200 0.174 0.000 0.984 144 S CB 0.534 63.796 63.200 0.104 0.000 0.954 144 S HN 1.692 nan 8.310 nan 0.000 0.572 145 G N 0.436 109.348 108.800 0.187 0.000 2.331 145 G HA2 0.042 4.001 3.960 -0.003 0.000 0.479 145 G HA3 0.042 4.001 3.960 -0.003 0.000 0.479 145 G C -2.245 172.751 174.900 0.159 0.000 1.262 145 G CA -0.891 44.275 45.100 0.110 0.000 1.029 145 G HN 0.588 nan 8.290 nan 0.000 0.487 146 D N 0.242 120.661 120.400 0.033 0.000 2.193 146 D HA 0.611 5.249 4.640 -0.003 0.000 0.244 146 D C -0.862 175.411 176.300 -0.045 0.000 1.064 146 D CA 0.375 54.425 54.000 0.084 0.000 0.845 146 D CB 1.469 42.300 40.800 0.053 0.000 1.148 146 D HN 0.280 nan 8.370 nan 0.000 0.464 147 Y N 0.378 120.710 120.300 0.053 0.000 2.536 147 Y HA 0.391 4.939 4.550 -0.003 0.000 0.347 147 Y C -0.491 175.366 175.900 -0.072 0.000 1.000 147 Y CA -1.200 56.900 58.100 0.000 0.000 1.051 147 Y CB 1.716 40.183 38.460 0.013 0.000 1.259 147 Y HN 0.238 nan 8.280 nan 0.000 0.468 148 F N 4.320 124.099 119.950 -0.284 0.000 2.388 148 F HA 0.598 5.124 4.527 -0.001 0.000 0.358 148 F C -1.200 174.458 175.800 -0.236 0.000 1.122 148 F CA -0.949 56.826 58.000 -0.375 0.000 1.056 148 F CB 0.389 38.937 39.000 -0.753 0.000 1.155 148 F HN 0.168 nan 8.300 nan 0.000 0.461 149 I N 7.848 128.239 120.570 -0.299 0.000 2.377 149 I HA 0.329 4.498 4.170 -0.003 0.000 0.293 149 I C -0.630 175.463 176.117 -0.040 0.000 0.987 149 I CA -1.048 60.214 61.300 -0.064 0.000 1.185 149 I CB 0.554 38.611 38.000 0.095 0.000 1.341 149 I HN 0.615 nan 8.210 nan 0.000 0.455 150 Y N 2.682 123.050 120.300 0.112 0.000 2.625 150 Y HA 0.830 5.379 4.550 -0.003 0.000 0.338 150 Y C -0.563 175.427 175.900 0.150 0.000 1.123 150 Y CA -1.268 56.897 58.100 0.108 0.000 1.046 150 Y CB 1.806 40.532 38.460 0.442 0.000 1.299 150 Y HN 0.580 nan 8.280 nan 0.000 0.464 151 S N 1.129 116.882 115.700 0.087 0.000 2.586 151 S HA 0.408 4.877 4.470 -0.003 0.000 0.277 151 S C -2.322 172.102 174.600 -0.294 0.000 1.131 151 S CA -0.668 57.482 58.200 -0.083 0.000 0.848 151 S CB 1.726 64.870 63.200 -0.095 0.000 1.091 151 S HN 1.093 nan 8.310 nan 0.000 0.453 152 Q N 2.886 122.351 119.800 -0.557 0.000 2.271 152 Q HA 0.686 5.024 4.340 -0.003 0.000 0.268 152 Q C -2.073 173.795 176.000 -0.220 0.000 1.021 152 Q CA -0.685 54.901 55.803 -0.362 0.000 0.802 152 Q CB 1.953 30.427 28.738 -0.440 0.000 1.282 152 Q HN 0.563 nan 8.270 nan 0.000 0.431 153 V N 3.375 123.273 119.914 -0.026 0.000 2.350 153 V HA 0.372 4.490 4.120 -0.003 0.000 0.285 153 V C -0.262 175.836 176.094 0.007 0.000 1.014 153 V CA -0.588 61.676 62.300 -0.059 0.000 0.831 153 V CB 1.640 33.411 31.823 -0.086 0.000 1.000 153 V HN 0.837 nan 8.190 nan 0.000 0.433 154 T N 6.283 120.816 114.554 -0.035 0.000 2.729 154 T HA 0.513 4.861 4.350 -0.003 0.000 0.296 154 T C -0.296 174.373 174.700 -0.051 0.000 0.928 154 T CA 0.210 62.355 62.100 0.074 0.000 1.045 154 T CB -0.117 68.803 68.868 0.086 0.000 0.902 154 T HN 0.283 nan 8.240 nan 0.000 0.500 155 F N 2.703 122.712 119.950 0.098 0.000 2.379 155 F HA 0.581 5.107 4.527 -0.001 0.000 0.332 155 F C 0.962 176.742 175.800 -0.033 0.000 1.096 155 F CA -0.837 57.201 58.000 0.064 0.000 1.105 155 F CB 1.024 40.144 39.000 0.200 0.000 1.189 155 F HN 0.286 nan 8.300 nan 0.000 0.515 156 R N 1.504 121.937 120.500 -0.112 0.000 2.508 156 R HA 0.633 4.971 4.340 -0.003 0.000 0.283 156 R C -1.076 174.809 176.300 -0.691 0.000 1.120 156 R CA -0.368 55.498 56.100 -0.390 0.000 0.958 156 R CB 1.355 31.510 30.300 -0.242 0.000 1.215 156 R HN 0.884 nan 8.270 nan 0.000 0.427 157 G N 2.480 110.434 108.800 -1.409 0.000 3.021 157 G HA2 0.507 4.465 3.960 -0.003 0.000 0.290 157 G HA3 0.507 4.465 3.960 -0.003 0.000 0.290 157 G C -1.370 173.098 174.900 -0.720 0.000 1.291 157 G CA -0.654 43.852 45.100 -0.990 0.000 0.834 157 G HN 0.309 nan 8.290 nan 0.000 0.564 158 M N 1.206 120.727 119.600 -0.131 0.000 2.364 158 M HA 0.389 4.867 4.480 -0.003 0.000 0.334 158 M C 0.066 176.618 176.300 0.420 0.000 1.107 158 M CA -0.643 54.714 55.300 0.095 0.000 0.988 158 M CB 1.154 33.798 32.600 0.073 0.000 1.673 158 M HN 0.413 nan 8.290 nan 0.000 0.441 159 T N 2.583 117.379 114.554 0.403 0.000 2.822 159 T HA 0.102 4.450 4.350 -0.003 0.000 0.288 159 T C 1.259 176.077 174.700 0.197 0.000 0.991 159 T CA 0.079 62.383 62.100 0.339 0.000 1.176 159 T CB -0.014 68.981 68.868 0.211 0.000 0.951 159 T HN 0.813 nan 8.240 nan 0.000 0.526 160 S N 4.013 119.800 115.700 0.145 0.000 2.106 160 S HA 0.084 4.553 4.470 -0.003 0.000 0.185 160 S C 1.040 175.667 174.600 0.045 0.000 1.399 160 S CA 0.146 58.397 58.200 0.084 0.000 1.494 160 S CB 0.112 63.338 63.200 0.043 0.000 0.576 160 S HN 0.672 nan 8.310 nan 0.000 0.391 161 E N 0.247 120.458 120.200 0.018 0.000 2.419 161 E HA 0.236 4.584 4.350 -0.003 0.000 0.197 161 E C 1.244 177.839 176.600 -0.009 0.000 0.920 161 E CA 0.427 56.833 56.400 0.009 0.000 1.085 161 E CB -1.012 28.694 29.700 0.010 0.000 1.084 161 E HN 0.822 nan 8.360 nan 0.000 0.490 171 P HA 0.437 nan 4.420 nan 0.000 0.271 171 P C 0.093 177.383 177.300 -0.017 0.000 1.233 171 P CA -0.017 63.074 63.100 -0.015 0.000 0.789 171 P CB 0.477 32.165 31.700 -0.019 0.000 0.951 172 N N -0.210 118.479 118.700 -0.019 0.000 2.470 172 N HA 0.450 5.189 4.740 -0.003 0.000 0.268 172 N C 0.513 176.007 175.510 -0.026 0.000 1.136 172 N CA -0.086 52.953 53.050 -0.019 0.000 0.961 172 N CB -0.088 38.389 38.487 -0.018 0.000 1.067 172 N HN 0.855 nan 8.380 nan 0.000 0.468 173 K N 3.000 123.386 120.400 -0.023 0.000 2.511 173 K HA 0.264 4.582 4.320 -0.003 0.000 0.280 173 K C -1.732 174.845 176.600 -0.038 0.000 1.008 173 K CA -0.586 55.684 56.287 -0.028 0.000 1.050 173 K CB -0.658 31.829 32.500 -0.022 0.000 0.889 173 K HN 0.826 nan 8.250 nan 0.000 0.484 174 P HA 0.195 nan 4.420 nan 0.000 0.272 174 P C -1.035 176.222 177.300 -0.072 0.000 1.240 174 P CA -0.329 62.728 63.100 -0.073 0.000 0.791 174 P CB 0.634 32.282 31.700 -0.088 0.000 0.978 175 D N -0.557 119.785 120.400 -0.097 0.000 2.432 175 D HA 0.531 5.169 4.640 -0.003 0.000 0.258 175 D C 0.082 176.312 176.300 -0.117 0.000 1.146 175 D CA -0.030 53.920 54.000 -0.083 0.000 1.015 175 D CB 0.654 41.407 40.800 -0.079 0.000 1.107 175 D HN 0.456 nan 8.370 nan 0.000 0.529 176 S N -0.892 114.751 115.700 -0.094 0.000 2.596 176 S HA 0.748 5.216 4.470 -0.003 0.000 0.270 176 S C -1.042 173.482 174.600 -0.127 0.000 1.155 176 S CA -1.037 57.087 58.200 -0.126 0.000 0.827 176 S CB 0.797 63.944 63.200 -0.088 0.000 1.130 176 S HN 0.556 nan 8.310 nan 0.000 0.467 177 I N -1.513 118.917 120.570 -0.233 0.000 2.865 177 I HA 0.896 5.064 4.170 -0.003 0.000 0.302 177 I C -0.746 175.129 176.117 -0.403 0.000 1.140 177 I CA -0.514 60.550 61.300 -0.393 0.000 1.021 177 I CB 2.012 39.502 38.000 -0.850 0.000 1.233 177 I HN 0.768 nan 8.210 nan 0.000 0.427 178 T N 2.801 117.148 114.554 -0.345 0.000 2.841 178 T HA 0.712 5.061 4.350 -0.003 0.000 0.296 178 T C -1.796 172.805 174.700 -0.166 0.000 1.166 178 T CA -0.487 61.466 62.100 -0.246 0.000 1.007 178 T CB 2.168 70.924 68.868 -0.187 0.000 1.253 178 T HN 0.981 nan 8.240 nan 0.000 0.511 179 V N 2.491 122.312 119.914 -0.155 0.000 2.891 179 V HA 0.885 5.004 4.120 -0.003 0.000 0.304 179 V C -1.582 174.397 176.094 -0.192 0.000 1.171 179 V CA -0.168 62.062 62.300 -0.116 0.000 0.943 179 V CB 1.516 33.368 31.823 0.048 0.000 1.037 179 V HN 1.144 nan 8.190 nan 0.000 0.427 180 V N 6.370 126.138 119.914 -0.243 0.000 2.711 180 V HA 0.694 4.813 4.120 -0.003 0.000 0.304 180 V C -1.174 174.810 176.094 -0.183 0.000 1.097 180 V CA -0.518 61.666 62.300 -0.193 0.000 0.906 180 V CB 1.786 33.494 31.823 -0.190 0.000 1.015 180 V HN 0.896 nan 8.190 nan 0.000 0.427 181 I N 5.250 125.720 120.570 -0.167 0.000 2.396 181 I HA 0.505 4.674 4.170 -0.003 0.000 0.289 181 I C 0.828 176.856 176.117 -0.147 0.000 1.056 181 I CA 0.808 61.991 61.300 -0.194 0.000 1.365 181 I CB 1.443 39.349 38.000 -0.157 0.000 1.407 181 I HN 0.758 nan 8.210 nan 0.000 0.509 182 T N 6.332 120.822 114.554 -0.107 0.000 2.859 182 T HA 0.351 4.700 4.350 -0.003 0.000 0.281 182 T C -0.195 174.483 174.700 -0.038 0.000 1.005 182 T CA -0.848 61.220 62.100 -0.054 0.000 1.025 182 T CB 1.345 70.223 68.868 0.018 0.000 0.977 182 T HN 0.362 nan 8.240 nan 0.000 0.458 183 K N 2.962 123.319 120.400 -0.072 0.000 2.274 183 K HA 0.529 4.847 4.320 -0.003 0.000 0.262 183 K C -1.538 175.025 176.600 -0.062 0.000 0.961 183 K CA -0.550 55.689 56.287 -0.079 0.000 0.833 183 K CB 1.291 33.703 32.500 -0.147 0.000 1.102 183 K HN 0.375 nan 8.250 nan 0.000 0.436 184 V N 4.064 123.919 119.914 -0.098 0.000 2.378 184 V HA 0.221 4.340 4.120 -0.003 0.000 0.288 184 V C -0.064 175.876 176.094 -0.256 0.000 1.016 184 V CA -0.628 61.573 62.300 -0.164 0.000 0.840 184 V CB 1.693 33.396 31.823 -0.200 0.000 0.994 184 V HN 0.814 nan 8.190 nan 0.000 0.431 185 T N 3.490 117.829 114.554 -0.357 0.000 2.913 185 T HA 0.157 4.505 4.350 -0.003 0.000 0.287 185 T C 1.053 175.501 174.700 -0.420 0.000 1.008 185 T CA -0.446 61.391 62.100 -0.439 0.000 1.067 185 T CB 0.913 69.357 68.868 -0.707 0.000 0.996 185 T HN 0.761 nan 8.240 nan 0.000 0.513 186 D N 1.451 121.672 120.400 -0.298 0.000 2.218 186 D HA -0.061 4.577 4.640 -0.003 0.000 0.204 186 D C 1.423 177.591 176.300 -0.221 0.000 0.976 186 D CA 0.660 54.529 54.000 -0.218 0.000 0.853 186 D CB -0.082 40.632 40.800 -0.144 0.000 0.939 186 D HN 0.315 nan 8.370 nan 0.000 0.481 187 S N 0.875 116.395 115.700 -0.299 0.000 2.081 187 S HA 0.004 4.473 4.470 -0.003 0.000 0.167 187 S C 0.398 174.849 174.600 -0.249 0.000 1.409 187 S CA -0.382 57.694 58.200 -0.207 0.000 2.079 187 S CB -0.787 62.352 63.200 -0.101 0.000 0.384 187 S HN 0.334 nan 8.310 nan 0.000 0.360 188 Y N 2.241 122.525 120.300 -0.027 0.000 2.895 188 Y HA 0.172 4.722 4.550 -0.000 0.000 0.334 188 Y C -1.754 174.126 175.900 -0.032 0.000 1.261 188 Y CA -2.105 55.980 58.100 -0.025 0.000 1.560 188 Y CB -1.069 37.378 38.460 -0.021 0.000 1.253 188 Y HN 0.260 nan 8.280 nan 0.000 0.582 189 P HA -0.032 nan 4.420 nan 0.000 0.233 189 P C 0.162 177.472 177.300 0.017 0.000 1.167 189 P CA 1.161 64.231 63.100 -0.051 0.000 0.770 189 P CB -0.170 31.516 31.700 -0.023 0.000 0.837 190 E N 2.206 122.488 120.200 0.136 0.000 2.351 190 E HA 0.207 4.555 4.350 -0.003 0.000 0.266 190 E C -2.264 174.442 176.600 0.177 0.000 1.031 190 E CA -1.880 54.614 56.400 0.156 0.000 0.911 190 E CB -1.314 28.487 29.700 0.168 0.000 0.986 190 E HN 0.289 nan 8.360 nan 0.000 0.446 191 P HA 0.130 nan 4.420 nan 0.000 0.275 191 P C -0.314 177.049 177.300 0.104 0.000 1.262 191 P CA 0.127 63.277 63.100 0.084 0.000 0.834 191 P CB 0.511 32.258 31.700 0.080 0.000 1.098 192 T N -0.382 114.206 114.554 0.056 0.000 3.755 192 T HA 0.121 4.469 4.350 -0.003 0.000 0.327 192 T C -0.994 173.685 174.700 -0.036 0.000 0.801 192 T CA -0.622 61.495 62.100 0.030 0.000 1.026 192 T CB 0.059 68.960 68.868 0.055 0.000 1.040 192 T HN 0.251 nan 8.240 nan 0.000 0.470 193 Q N 3.116 122.903 119.800 -0.022 0.000 2.257 193 Q HA 0.205 4.544 4.340 -0.003 0.000 0.273 193 Q C 0.979 176.911 176.000 -0.114 0.000 1.153 193 Q CA 0.005 55.779 55.803 -0.048 0.000 0.922 193 Q CB 0.687 29.426 28.738 0.001 0.000 1.242 193 Q HN 0.646 nan 8.270 nan 0.000 0.409 194 L N 2.124 123.212 121.223 -0.225 0.000 2.034 194 L HA -0.004 4.334 4.340 -0.003 0.000 0.203 194 L C 0.427 177.215 176.870 -0.135 0.000 1.074 194 L CA 0.779 55.356 54.840 -0.438 0.000 0.748 194 L CB -0.029 41.487 42.059 -0.906 0.000 0.905 194 L HN 0.456 nan 8.230 nan 0.000 0.439 195 L N -0.797 120.385 121.223 -0.068 0.000 2.301 195 L HA 0.570 4.908 4.340 -0.003 0.000 0.264 195 L C -0.528 176.326 176.870 -0.028 0.000 1.016 195 L CA -0.221 54.635 54.840 0.026 0.000 0.821 195 L CB 1.709 43.790 42.059 0.036 0.000 1.346 195 L HN 0.076 nan 8.230 nan 0.000 0.429 196 M N 0.465 120.055 119.600 -0.018 0.000 2.331 196 M HA 0.489 4.967 4.480 -0.003 0.000 0.249 196 M C -1.274 175.007 176.300 -0.032 0.000 1.010 196 M CA -0.296 54.980 55.300 -0.040 0.000 0.939 196 M CB 1.859 34.446 32.600 -0.022 0.000 2.126 196 M HN 0.679 nan 8.290 nan 0.000 0.472 197 G N 1.853 110.623 108.800 -0.050 0.000 2.487 197 G HA2 0.625 4.584 3.960 -0.003 0.000 0.314 197 G HA3 0.625 4.584 3.960 -0.003 0.000 0.314 197 G C -1.192 173.670 174.900 -0.064 0.000 1.267 197 G CA -0.299 44.780 45.100 -0.035 0.000 0.937 197 G HN 0.556 nan 8.290 nan 0.000 0.481 198 T N 0.096 114.616 114.554 -0.058 0.000 2.991 198 T HA 0.671 5.019 4.350 -0.003 0.000 0.303 198 T C -0.549 174.102 174.700 -0.081 0.000 1.015 198 T CA -0.531 61.517 62.100 -0.087 0.000 1.007 198 T CB 1.208 70.040 68.868 -0.061 0.000 1.034 198 T HN 0.910 nan 8.240 nan 0.000 0.446 199 K N 1.824 122.152 120.400 -0.120 0.000 2.435 199 K HA 0.879 5.198 4.320 -0.003 0.000 0.251 199 K C 0.014 176.526 176.600 -0.145 0.000 0.954 199 K CA -0.717 55.503 56.287 -0.111 0.000 0.820 199 K CB 0.961 33.400 32.500 -0.102 0.000 1.292 199 K HN 0.981 nan 8.250 nan 0.000 0.436 200 S N -0.191 115.429 115.700 -0.132 0.000 2.652 200 S HA 0.661 5.129 4.470 -0.003 0.000 0.270 200 S C -0.047 174.419 174.600 -0.223 0.000 1.243 200 S CA -0.467 57.642 58.200 -0.152 0.000 0.999 200 S CB 1.474 64.606 63.200 -0.114 0.000 0.973 200 S HN 1.460 nan 8.310 nan 0.000 0.544 201 V N 0.273 120.025 119.914 -0.270 0.000 2.711 201 V HA 0.514 4.633 4.120 -0.003 0.000 0.304 201 V C -0.885 175.003 176.094 -0.343 0.000 1.097 201 V CA -0.585 61.468 62.300 -0.412 0.000 0.906 201 V CB 1.214 32.602 31.823 -0.725 0.000 1.015 201 V HN 1.153 nan 8.190 nan 0.000 0.427 202 C N 3.994 123.112 119.300 -0.304 0.000 3.486 202 C HA 0.375 4.833 4.460 -0.003 0.000 0.264 202 C C 0.400 175.271 174.990 -0.198 0.000 1.756 202 C CA -0.596 58.298 59.018 -0.208 0.000 1.764 202 C CB -0.706 26.953 27.740 -0.134 0.000 3.238 202 C HN 1.010 nan 8.230 nan 0.000 0.524 203 E N 2.058 122.081 120.200 -0.296 0.000 3.250 203 E HA -0.037 4.312 4.350 -0.003 0.000 0.244 203 E C 0.358 176.911 176.600 -0.079 0.000 0.931 203 E CA 0.416 56.694 56.400 -0.204 0.000 0.954 203 E CB 0.297 29.825 29.700 -0.286 0.000 0.894 203 E HN 0.519 nan 8.360 nan 0.000 0.560 204 V N 2.548 122.436 119.914 -0.045 0.000 2.322 204 V HA 0.800 4.918 4.120 -0.003 0.000 0.258 204 V C 0.774 176.881 176.094 0.021 0.000 1.074 204 V CA 0.300 62.595 62.300 -0.009 0.000 0.909 204 V CB 0.430 32.244 31.823 -0.015 0.000 1.090 204 V HN 0.584 nan 8.190 nan 0.000 0.486 205 G N 2.847 111.678 108.800 0.052 0.000 2.320 205 G HA2 0.375 4.334 3.960 -0.003 0.000 0.296 205 G HA3 0.375 4.334 3.960 -0.003 0.000 0.296 205 G C 0.033 174.994 174.900 0.103 0.000 1.306 205 G CA 0.092 45.235 45.100 0.072 0.000 0.836 205 G HN 0.424 nan 8.290 nan 0.000 0.517 206 S N 0.441 116.202 115.700 0.102 0.000 2.380 206 S HA -0.024 4.445 4.470 -0.003 0.000 0.217 206 S C 1.196 175.884 174.600 0.146 0.000 1.036 206 S CA 1.634 59.895 58.200 0.103 0.000 1.050 206 S CB -0.469 62.782 63.200 0.084 0.000 1.016 206 S HN 0.911 nan 8.310 nan 0.000 0.419 207 N N -0.378 118.427 118.700 0.174 0.000 3.283 207 N HA 0.415 5.153 4.740 -0.003 0.000 0.338 207 N C -0.982 174.728 175.510 0.335 0.000 1.517 207 N CA -0.746 52.423 53.050 0.198 0.000 0.733 207 N CB 0.968 39.489 38.487 0.057 0.000 1.797 207 N HN 0.587 nan 8.380 nan 0.000 0.637 208 W N -1.631 119.762 121.300 0.155 0.000 2.871 208 W HA 0.705 5.364 4.660 -0.001 0.000 0.416 208 W C -1.985 174.717 176.519 0.304 0.000 1.108 208 W CA -1.100 56.294 57.345 0.081 0.000 1.179 208 W CB 0.135 29.578 29.460 -0.028 0.000 1.479 208 W HN 0.582 nan 8.180 nan 0.000 0.598 209 F N 0.266 120.403 119.950 0.312 0.000 2.690 209 F HA 0.426 4.951 4.527 -0.002 0.000 0.314 209 F C -1.443 174.526 175.800 0.281 0.000 1.057 209 F CA -1.019 57.066 58.000 0.142 0.000 0.998 209 F CB 0.278 39.258 39.000 -0.033 0.000 1.249 209 F HN 0.594 nan 8.300 nan 0.000 0.486 210 Q N 2.244 122.284 119.800 0.400 0.000 2.479 210 Q HA 0.720 5.058 4.340 -0.003 0.000 0.276 210 Q C -3.574 172.622 176.000 0.327 0.000 0.989 210 Q CA -1.950 54.016 55.803 0.271 0.000 0.864 210 Q CB 3.644 32.486 28.738 0.174 0.000 1.444 210 Q HN 0.417 nan 8.270 nan 0.000 0.388 211 P HA 0.505 nan 4.420 nan 0.000 0.283 211 P C -0.776 176.676 177.300 0.253 0.000 1.271 211 P CA -0.612 62.651 63.100 0.270 0.000 0.841 211 P CB 1.393 33.233 31.700 0.234 0.000 1.122 212 I N 1.438 122.166 120.570 0.264 0.000 2.468 212 I HA 0.293 4.461 4.170 -0.003 0.000 0.284 212 I C -0.830 175.407 176.117 0.200 0.000 1.038 212 I CA -0.837 60.591 61.300 0.212 0.000 1.083 212 I CB 1.558 39.679 38.000 0.203 0.000 1.223 212 I HN 0.346 nan 8.210 nan 0.000 0.443 213 Y N 7.542 127.899 120.300 0.094 0.000 2.377 213 Y HA 0.783 5.332 4.550 -0.002 0.000 0.339 213 Y C -1.441 174.524 175.900 0.108 0.000 1.011 213 Y CA -0.581 57.578 58.100 0.098 0.000 1.093 213 Y CB 1.375 39.919 38.460 0.140 0.000 1.201 213 Y HN 0.410 nan 8.280 nan 0.000 0.455 214 L N 5.054 125.842 121.223 -0.726 0.000 2.445 214 L HA 0.840 5.179 4.340 -0.003 0.000 0.262 214 L C -0.579 175.967 176.870 -0.539 0.000 0.974 214 L CA -0.923 53.661 54.840 -0.426 0.000 0.822 214 L CB 2.676 44.621 42.059 -0.190 0.000 1.339 214 L HN 0.868 nan 8.230 nan 0.000 0.409 215 G N 1.381 110.047 108.800 -0.224 0.000 2.755 215 G HA2 0.838 4.796 3.960 -0.003 0.000 0.297 215 G HA3 0.838 4.796 3.960 -0.003 0.000 0.297 215 G C -1.937 172.734 174.900 -0.382 0.000 1.441 215 G CA 0.094 45.085 45.100 -0.181 0.000 0.964 215 G HN 0.881 nan 8.290 nan 0.000 0.540 216 A N 1.405 123.645 122.820 -0.968 0.000 2.544 216 A HA 0.775 5.094 4.320 -0.003 0.000 0.291 216 A C -1.133 175.757 177.584 -1.156 0.000 1.055 216 A CA -0.521 50.972 52.037 -0.906 0.000 0.651 216 A CB 1.377 19.996 19.000 -0.636 0.000 1.296 216 A HN 1.551 nan 8.150 nan 0.000 0.431 217 M N 1.241 120.346 119.600 -0.826 0.000 2.238 217 M HA 0.768 5.246 4.480 -0.003 0.000 0.350 217 M C -2.002 173.863 176.300 -0.726 0.000 1.138 217 M CA -0.210 54.781 55.300 -0.515 0.000 1.040 217 M CB 0.333 32.864 32.600 -0.115 0.000 1.639 217 M HN 0.590 nan 8.290 nan 0.000 0.451 218 F N 1.046 120.990 119.950 -0.010 0.000 2.640 218 F HA 0.518 5.043 4.527 -0.004 0.000 0.324 218 F C -0.044 175.808 175.800 0.085 0.000 1.077 218 F CA -0.832 57.181 58.000 0.023 0.000 0.965 218 F CB 2.187 41.185 39.000 -0.002 0.000 1.351 218 F HN 0.455 nan 8.300 nan 0.000 0.487 219 S N 1.744 117.627 115.700 0.304 0.000 2.433 219 S HA 0.781 5.249 4.470 -0.003 0.000 0.310 219 S C -0.993 173.733 174.600 0.211 0.000 1.097 219 S CA -0.444 57.893 58.200 0.228 0.000 1.103 219 S CB 0.024 63.318 63.200 0.157 0.000 0.992 219 S HN 0.476 nan 8.310 nan 0.000 0.469 220 L N 3.379 124.744 121.223 0.235 0.000 2.333 220 L HA 0.595 4.934 4.340 -0.003 0.000 0.269 220 L C 0.022 176.960 176.870 0.113 0.000 1.010 220 L CA -0.964 53.941 54.840 0.108 0.000 0.818 220 L CB 1.897 43.925 42.059 -0.051 0.000 1.306 220 L HN 0.495 nan 8.230 nan 0.000 0.430 221 Q N 0.709 120.535 119.800 0.043 0.000 2.199 221 Q HA 0.280 4.619 4.340 -0.003 0.000 0.232 221 Q C -0.642 175.369 176.000 0.019 0.000 0.969 221 Q CA -0.320 55.509 55.803 0.043 0.000 0.925 221 Q CB 1.142 29.890 28.738 0.016 0.000 1.198 221 Q HN 0.400 nan 8.270 nan 0.000 0.494 222 E N -0.563 119.654 120.200 0.028 0.000 2.392 222 E HA 0.233 4.582 4.350 -0.003 0.000 0.259 222 E C 0.400 176.984 176.600 -0.026 0.000 1.108 222 E CA 0.716 57.126 56.400 0.016 0.000 0.916 222 E CB 0.284 30.002 29.700 0.030 0.000 0.989 222 E HN 0.882 nan 8.360 nan 0.000 0.432 223 G N 2.073 110.852 108.800 -0.035 0.000 2.322 223 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.264 223 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.264 223 G C 0.073 174.909 174.900 -0.106 0.000 0.992 223 G CA 0.683 45.744 45.100 -0.064 0.000 0.624 223 G HN 0.577 nan 8.290 nan 0.000 0.543 224 D N 1.192 121.526 120.400 -0.109 0.000 2.390 224 D HA 0.483 5.121 4.640 -0.003 0.000 0.236 224 D C 0.919 177.129 176.300 -0.149 0.000 1.189 224 D CA 0.607 54.520 54.000 -0.144 0.000 0.887 224 D CB 0.491 41.215 40.800 -0.127 0.000 1.198 224 D HN 0.566 nan 8.370 nan 0.000 0.444 225 K N 0.805 121.101 120.400 -0.174 0.000 2.340 225 K HA 0.621 4.940 4.320 -0.003 0.000 0.244 225 K C -0.891 175.716 176.600 0.011 0.000 0.973 225 K CA -1.003 55.211 56.287 -0.121 0.000 0.828 225 K CB 2.011 34.263 32.500 -0.413 0.000 1.226 225 K HN 0.151 nan 8.250 nan 0.000 0.437 226 L N 2.853 124.197 121.223 0.201 0.000 2.408 226 L HA 0.590 4.928 4.340 -0.003 0.000 0.268 226 L C -0.611 176.487 176.870 0.380 0.000 0.986 226 L CA -0.708 54.278 54.840 0.243 0.000 0.820 226 L CB 1.710 43.928 42.059 0.265 0.000 1.303 226 L HN 0.870 nan 8.230 nan 0.000 0.411 227 M N 1.994 121.699 119.600 0.176 0.000 2.421 227 M HA 0.692 5.170 4.480 -0.003 0.000 0.287 227 M C -1.736 174.437 176.300 -0.211 0.000 1.183 227 M CA -0.788 54.532 55.300 0.033 0.000 0.916 227 M CB 2.308 34.947 32.600 0.065 0.000 1.701 227 M HN 0.089 nan 8.290 nan 0.000 0.470 228 V N 3.118 122.848 119.914 -0.307 0.000 2.394 228 V HA 0.499 4.618 4.120 -0.003 0.000 0.282 228 V C -0.346 175.642 176.094 -0.177 0.000 1.031 228 V CA -0.532 61.582 62.300 -0.310 0.000 0.881 228 V CB 1.154 32.812 31.823 -0.276 0.000 0.982 228 V HN 0.896 nan 8.190 nan 0.000 0.451 229 N N 2.473 121.061 118.700 -0.188 0.000 2.384 229 N HA 0.771 5.510 4.740 -0.003 0.000 0.301 229 N C -0.766 174.575 175.510 -0.283 0.000 1.133 229 N CA -0.339 52.598 53.050 -0.188 0.000 0.853 229 N CB 2.729 41.134 38.487 -0.137 0.000 1.241 229 N HN 0.621 nan 8.380 nan 0.000 0.502 230 V N -1.886 117.894 119.914 -0.224 0.000 3.078 230 V HA 0.476 4.594 4.120 -0.003 0.000 0.311 230 V C 1.264 177.326 176.094 -0.053 0.000 1.138 230 V CA -0.639 61.579 62.300 -0.136 0.000 1.007 230 V CB 1.483 33.337 31.823 0.051 0.000 1.045 230 V HN 0.781 nan 8.190 nan 0.000 0.432 231 S N 0.389 116.109 115.700 0.033 0.000 2.356 231 S HA -0.079 4.389 4.470 -0.003 0.000 0.223 231 S C 0.619 175.377 174.600 0.264 0.000 1.032 231 S CA 1.610 59.983 58.200 0.288 0.000 1.005 231 S CB -0.293 63.013 63.200 0.176 0.000 0.867 231 S HN 1.063 nan 8.310 nan 0.000 0.449 232 D N -0.243 120.307 120.400 0.250 0.000 2.575 232 D HA 0.309 4.947 4.640 -0.003 0.000 0.250 232 D C 0.775 177.161 176.300 0.142 0.000 1.279 232 D CA -0.618 53.495 54.000 0.188 0.000 0.925 232 D CB 1.252 42.172 40.800 0.201 0.000 1.261 232 D HN 0.036 nan 8.370 nan 0.000 0.567 233 I N 2.449 123.050 120.570 0.051 0.000 2.163 233 I HA -0.255 3.914 4.170 -0.003 0.000 0.243 233 I C 2.210 178.317 176.117 -0.015 0.000 1.085 233 I CA 1.401 62.691 61.300 -0.017 0.000 1.347 233 I CB -0.904 37.069 38.000 -0.045 0.000 1.044 233 I HN 0.459 nan 8.210 nan 0.000 0.408 234 S N 0.044 115.753 115.700 0.014 0.000 2.584 234 S HA -0.044 4.424 4.470 -0.003 0.000 0.240 234 S C 1.748 176.352 174.600 0.006 0.000 0.975 234 S CA 0.569 58.779 58.200 0.017 0.000 0.949 234 S CB -0.495 62.719 63.200 0.023 0.000 0.761 234 S HN 0.457 nan 8.310 nan 0.000 0.536 235 L N 0.944 122.188 121.223 0.034 0.000 2.513 235 L HA 0.248 4.587 4.340 -0.003 0.000 0.222 235 L C 0.241 177.030 176.870 -0.135 0.000 1.096 235 L CA -0.031 54.837 54.840 0.046 0.000 0.857 235 L CB 0.000 42.263 42.059 0.339 0.000 1.026 235 L HN 0.207 nan 8.230 nan 0.000 0.469 236 V N 1.243 120.994 119.914 -0.272 0.000 2.585 236 V HA -0.047 4.072 4.120 -0.003 0.000 0.296 236 V C 0.250 176.156 176.094 -0.314 0.000 1.035 236 V CA -0.107 61.917 62.300 -0.460 0.000 1.084 236 V CB 0.908 32.476 31.823 -0.424 0.000 0.953 236 V HN 0.113 nan 8.190 nan 0.000 0.483 237 D N 4.348 124.546 120.400 -0.335 0.000 2.365 237 D HA 0.104 4.743 4.640 -0.003 0.000 0.237 237 D C 0.413 176.548 176.300 -0.276 0.000 1.190 237 D CA -0.356 53.424 54.000 -0.367 0.000 0.867 237 D CB 0.919 41.566 40.800 -0.255 0.000 1.050 237 D HN 0.629 nan 8.370 nan 0.000 0.491 238 Y N 1.415 121.641 120.300 -0.123 0.000 2.462 238 Y HA 0.169 4.717 4.550 -0.003 0.000 0.261 238 Y C 1.875 177.742 175.900 -0.056 0.000 1.146 238 Y CA -0.258 57.782 58.100 -0.101 0.000 1.283 238 Y CB -0.684 37.698 38.460 -0.130 0.000 1.090 238 Y HN 0.120 nan 8.280 nan 0.000 0.526 239 T N 0.387 114.829 114.554 -0.186 0.000 2.685 239 T HA -0.138 4.211 4.350 -0.003 0.000 0.268 239 T C 0.583 175.307 174.700 0.040 0.000 1.034 239 T CA 1.844 63.918 62.100 -0.043 0.000 1.149 239 T CB -0.139 68.612 68.868 -0.196 0.000 0.860 239 T HN 0.165 nan 8.240 nan 0.000 0.449 240 K N 0.678 121.098 120.400 0.033 0.000 2.375 240 K HA 0.264 4.582 4.320 -0.003 0.000 0.249 240 K C 1.026 177.696 176.600 0.117 0.000 0.942 240 K CA -0.429 55.898 56.287 0.066 0.000 0.806 240 K CB 1.982 34.509 32.500 0.045 0.000 1.227 240 K HN 0.368 nan 8.250 nan 0.000 0.430 241 E N 0.678 120.953 120.200 0.125 0.000 2.106 241 E HA -0.212 4.137 4.350 -0.003 0.000 0.192 241 E C 0.396 177.133 176.600 0.228 0.000 0.984 241 E CA 1.677 58.177 56.400 0.166 0.000 0.806 241 E CB -0.035 29.745 29.700 0.134 0.000 0.750 241 E HN 0.544 nan 8.360 nan 0.000 0.458 242 D N 0.763 121.273 120.400 0.184 0.000 2.355 242 D HA -0.077 4.562 4.640 -0.003 0.000 0.218 242 D C 1.485 177.992 176.300 0.346 0.000 1.004 242 D CA 0.398 54.519 54.000 0.202 0.000 0.880 242 D CB -0.003 40.854 40.800 0.095 0.000 0.911 242 D HN 0.118 nan 8.370 nan 0.000 0.528 243 K N -0.043 120.531 120.400 0.290 0.000 2.166 243 K HA 0.079 4.398 4.320 -0.003 0.000 0.201 243 K C 0.213 176.975 176.600 0.269 0.000 1.052 243 K CA 0.706 57.144 56.287 0.251 0.000 0.969 243 K CB 0.390 32.959 32.500 0.116 0.000 0.761 243 K HN 0.064 nan 8.250 nan 0.000 0.459 244 T N 2.365 117.092 114.554 0.289 0.000 2.906 244 T HA 0.440 4.788 4.350 -0.003 0.000 0.302 244 T C -0.789 174.150 174.700 0.399 0.000 1.002 244 T CA -0.704 61.525 62.100 0.215 0.000 0.988 244 T CB 0.307 69.245 68.868 0.117 0.000 0.972 244 T HN 0.037 nan 8.240 nan 0.000 0.447 245 F N 1.334 121.443 119.950 0.266 0.000 2.629 245 F HA 0.935 5.462 4.527 -0.001 0.000 0.316 245 F C -1.752 173.977 175.800 -0.119 0.000 1.081 245 F CA -2.066 55.962 58.000 0.047 0.000 0.954 245 F CB 1.376 40.410 39.000 0.056 0.000 1.337 245 F HN 0.376 nan 8.300 nan 0.000 0.474 246 F N 0.850 120.385 119.950 -0.690 0.000 2.574 246 F HA 0.870 5.396 4.527 -0.002 0.000 0.313 246 F C -0.762 174.537 175.800 -0.834 0.000 1.130 246 F CA -1.309 56.170 58.000 -0.867 0.000 0.936 246 F CB 1.800 39.912 39.000 -1.480 0.000 1.219 246 F HN 0.979 nan 8.300 nan 0.000 0.445 247 G N 2.392 110.448 108.800 -1.239 0.000 2.684 247 G HA2 0.917 4.876 3.960 -0.003 0.000 0.290 247 G HA3 0.917 4.876 3.960 -0.003 0.000 0.290 247 G C -2.324 171.929 174.900 -1.078 0.000 1.425 247 G CA -0.459 43.821 45.100 -1.366 0.000 0.822 247 G HN 1.412 nan 8.290 nan 0.000 0.482 248 A N -0.620 121.936 122.820 -0.440 0.000 2.594 248 A HA 0.867 5.186 4.320 -0.003 0.000 0.296 248 A C -1.362 176.371 177.584 0.249 0.000 1.056 248 A CA -0.612 51.370 52.037 -0.092 0.000 0.693 248 A CB 0.899 19.786 19.000 -0.189 0.000 1.278 248 A HN 2.119 nan 8.150 nan 0.000 0.408 249 F N -0.238 119.923 119.950 0.352 0.000 2.645 249 F HA 0.791 5.317 4.527 -0.001 0.000 0.310 249 F C -1.208 174.738 175.800 0.243 0.000 1.102 249 F CA -1.312 56.873 58.000 0.308 0.000 0.952 249 F CB 1.166 40.309 39.000 0.238 0.000 1.326 249 F HN 0.568 nan 8.300 nan 0.000 0.456 250 L N 3.292 124.615 121.223 0.166 0.000 2.349 250 L HA 0.578 4.917 4.340 -0.003 0.000 0.275 250 L C -0.848 176.023 176.870 0.002 0.000 1.115 250 L CA -0.203 54.408 54.840 -0.383 0.000 0.820 250 L CB 0.770 42.547 42.059 -0.470 0.000 1.135 250 L HN 0.732 nan 8.230 nan 0.000 0.445 251 L N 0.000 121.180 121.223 -0.072 0.000 2.949 251 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 251 L CA 0.000 54.880 54.840 0.067 0.000 0.813 251 L CB 0.000 42.107 42.059 0.081 0.000 0.961 251 L HN 0.000 nan 8.230 nan 0.000 0.502