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_B 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 3.961 3.960 0.002 0.000 0.244 92 G C 0.000 174.902 174.900 0.004 0.000 0.946 92 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 93 D N 0.920 121.329 120.400 0.016 0.000 2.861 93 D HA 0.193 4.834 4.640 0.002 0.000 0.357 93 D C -0.070 176.260 176.300 0.049 0.000 1.250 93 D CA -0.391 53.625 54.000 0.027 0.000 0.802 93 D CB 0.358 41.173 40.800 0.025 0.000 1.141 93 D HN 0.144 nan 8.370 nan 0.000 0.489 94 K N 1.679 122.111 120.400 0.054 0.000 2.355 94 K HA 0.210 4.532 4.320 0.002 0.000 0.270 94 K C -2.188 174.490 176.600 0.131 0.000 1.003 94 K CA -1.244 55.088 56.287 0.075 0.000 0.957 94 K CB 0.463 32.999 32.500 0.061 0.000 0.939 94 K HN 0.203 nan 8.250 nan 0.000 0.482 95 P HA -0.013 nan 4.420 nan 0.000 0.267 95 P C -1.084 176.395 177.300 0.297 0.000 1.205 95 P CA 0.207 63.443 63.100 0.226 0.000 0.765 95 P CB 0.557 32.413 31.700 0.259 0.000 0.828 96 R N 1.697 122.373 120.500 0.293 0.000 2.663 96 R HA 0.863 5.205 4.340 0.002 0.000 0.267 96 R C -2.088 174.363 176.300 0.252 0.000 1.038 96 R CA -1.180 55.123 56.100 0.338 0.000 0.886 96 R CB 1.227 31.784 30.300 0.427 0.000 1.249 96 R HN 0.412 nan 8.270 nan 0.000 0.463 97 A N 1.181 124.010 122.820 0.015 0.000 2.566 97 A HA 0.528 4.849 4.320 0.002 0.000 0.297 97 A C -2.034 175.211 177.584 -0.565 0.000 1.059 97 A CA -0.729 51.072 52.037 -0.393 0.000 0.691 97 A CB 1.719 20.574 19.000 -0.241 0.000 1.282 97 A HN 0.878 nan 8.150 nan 0.000 0.401 98 H N 1.929 120.368 119.070 -1.053 0.000 2.762 98 H HA 0.681 5.239 4.556 0.002 0.000 0.310 98 H C -1.316 173.736 175.328 -0.460 0.000 1.004 98 H CA -0.361 55.323 56.048 -0.606 0.000 1.267 98 H CB 0.598 30.097 29.762 -0.437 0.000 1.437 98 H HN 0.580 nan 8.280 nan 0.000 0.498 99 L N 4.488 125.257 121.223 -0.757 0.000 2.325 99 L HA 0.485 4.826 4.340 0.002 0.000 0.279 99 L C 0.201 176.844 176.870 -0.378 0.000 1.054 99 L CA -0.792 53.718 54.840 -0.550 0.000 0.804 99 L CB 1.754 43.338 42.059 -0.792 0.000 1.200 99 L HN 0.714 nan 8.230 nan 0.000 0.436 100 T N -0.758 113.803 114.554 0.012 0.000 2.887 100 T HA 0.481 4.832 4.350 0.002 0.000 0.288 100 T C -0.113 174.845 174.700 0.430 0.000 1.021 100 T CA -0.694 61.549 62.100 0.239 0.000 1.000 100 T CB 2.052 71.045 68.868 0.208 0.000 1.034 100 T HN 0.260 nan 8.240 nan 0.000 0.467 101 V N 2.262 122.447 119.914 0.452 0.000 3.484 101 V HA 0.492 4.613 4.120 0.002 0.000 0.304 101 V C 0.443 176.579 176.094 0.071 0.000 1.116 101 V CA 0.866 63.288 62.300 0.204 0.000 1.187 101 V CB 0.905 32.775 31.823 0.079 0.000 1.062 101 V HN 1.149 nan 8.190 nan 0.000 0.489 102 V N 2.838 122.705 119.914 -0.079 0.000 3.181 102 V HA 0.564 4.685 4.120 0.002 0.000 0.307 102 V C 0.918 176.973 176.094 -0.065 0.000 1.310 102 V CA -0.283 61.979 62.300 -0.064 0.000 1.067 102 V CB 1.406 33.203 31.823 -0.043 0.000 1.081 102 V HN 0.737 nan 8.190 nan 0.000 0.453 103 R N -0.801 119.679 120.500 -0.033 0.000 2.105 103 R HA -0.034 4.307 4.340 0.002 0.000 0.239 103 R C -0.237 176.153 176.300 0.150 0.000 1.135 103 R CA 1.752 57.938 56.100 0.144 0.000 0.967 103 R CB -0.048 30.265 30.300 0.020 0.000 0.861 103 R HN 0.883 nan 8.270 nan 0.000 0.442 104 Q N 0.298 120.053 119.800 -0.076 0.000 2.134 104 Q HA -0.103 4.238 4.340 0.002 0.000 0.292 104 Q C -1.344 174.727 176.000 0.119 0.000 0.967 104 Q CA 0.673 56.394 55.803 -0.137 0.000 0.605 104 Q CB -1.671 26.941 28.738 -0.211 0.000 0.756 104 Q HN 0.267 nan 8.270 nan 0.000 0.322 105 T N 5.147 119.917 114.554 0.361 0.000 2.761 105 T HA 0.241 4.593 4.350 0.002 0.000 0.287 105 T C -1.563 173.185 174.700 0.079 0.000 0.931 105 T CA -0.573 61.620 62.100 0.155 0.000 1.164 105 T CB 0.309 69.211 68.868 0.057 0.000 0.876 105 T HN 0.205 nan 8.240 nan 0.000 0.534 106 P HA 0.087 nan 4.420 nan 0.000 0.261 106 P C -0.402 176.898 177.300 0.001 0.000 1.183 106 P CA 0.088 63.194 63.100 0.010 0.000 0.761 106 P CB 0.553 32.255 31.700 0.004 0.000 0.785 107 T N 1.121 115.672 114.554 -0.006 0.000 3.313 107 T HA 0.406 4.758 4.350 0.002 0.000 0.333 107 T C -0.102 174.590 174.700 -0.013 0.000 0.904 107 T CA -0.069 62.022 62.100 -0.014 0.000 1.079 107 T CB -0.213 68.639 68.868 -0.026 0.000 1.017 107 T HN 0.624 nan 8.240 nan 0.000 0.471 108 Q N 1.538 121.332 119.800 -0.010 0.000 2.873 108 Q HA 0.340 4.681 4.340 0.002 0.000 0.385 108 Q C 0.122 176.117 176.000 -0.007 0.000 1.117 108 Q CA 1.856 57.655 55.803 -0.008 0.000 1.167 108 Q CB -1.226 27.508 28.738 -0.008 0.000 1.105 108 Q HN 1.539 nan 8.270 nan 0.000 0.444 109 H N -1.474 117.595 119.070 -0.003 0.000 2.731 109 H HA 0.839 5.396 4.556 0.002 0.000 0.368 109 H C 0.330 175.657 175.328 -0.001 0.000 1.168 109 H CA -0.475 55.574 56.048 0.000 0.000 1.181 109 H CB 0.672 30.440 29.762 0.010 0.000 1.743 109 H HN 1.758 nan 8.280 nan 0.000 0.547 110 F N 0.413 120.361 119.950 -0.004 0.000 2.628 110 F HA 0.464 4.992 4.527 0.002 0.000 0.346 110 F C 1.078 176.867 175.800 -0.018 0.000 1.188 110 F CA 0.279 58.272 58.000 -0.012 0.000 1.376 110 F CB -0.308 38.683 39.000 -0.016 0.000 1.104 110 F HN 0.845 nan 8.300 nan 0.000 0.616 111 K N 1.787 122.172 120.400 -0.025 0.000 2.350 111 K HA 0.332 4.653 4.320 0.002 0.000 0.279 111 K C 0.695 177.262 176.600 -0.056 0.000 1.027 111 K CA 0.604 56.873 56.287 -0.031 0.000 0.969 111 K CB 0.154 32.638 32.500 -0.027 0.000 0.954 111 K HN 1.808 nan 8.250 nan 0.000 0.474 112 N N 1.097 119.757 118.700 -0.067 0.000 2.778 112 N HA -0.219 4.522 4.740 0.002 0.000 0.249 112 N C -0.691 174.696 175.510 -0.205 0.000 1.069 112 N CA 1.744 54.719 53.050 -0.126 0.000 0.831 112 N CB -0.881 37.536 38.487 -0.117 0.000 1.142 112 N HN 0.737 nan 8.380 nan 0.000 0.573 113 Q N -0.007 119.715 119.800 -0.130 0.000 2.256 113 Q HA 0.508 4.849 4.340 0.002 0.000 0.257 113 Q C -0.853 175.139 176.000 -0.013 0.000 0.936 113 Q CA -0.439 55.294 55.803 -0.118 0.000 0.903 113 Q CB 0.543 29.256 28.738 -0.042 0.000 1.263 113 Q HN 0.274 nan 8.270 nan 0.000 0.440 114 F N 5.469 125.411 119.950 -0.013 0.000 2.472 114 F HA 0.271 4.800 4.527 0.002 0.000 0.364 114 F C -1.539 174.246 175.800 -0.025 0.000 1.090 114 F CA -2.015 55.976 58.000 -0.015 0.000 1.188 114 F CB 0.876 39.867 39.000 -0.014 0.000 1.105 114 F HN 0.464 nan 8.300 nan 0.000 0.536 115 P HA 0.148 nan 4.420 nan 0.000 0.271 115 P C -1.169 176.127 177.300 -0.007 0.000 1.218 115 P CA -0.228 62.903 63.100 0.052 0.000 0.780 115 P CB 0.910 32.621 31.700 0.020 0.000 0.901 116 A N 2.569 125.361 122.820 -0.047 0.000 2.337 116 A HA 0.638 4.959 4.320 0.002 0.000 0.329 116 A C -0.856 176.637 177.584 -0.151 0.000 1.146 116 A CA -0.495 51.486 52.037 -0.093 0.000 0.800 116 A CB 0.261 19.207 19.000 -0.089 0.000 1.220 116 A HN 0.377 nan 8.150 nan 0.000 0.472 117 L N 2.929 124.000 121.223 -0.253 0.000 2.416 117 L HA 0.463 4.805 4.340 0.002 0.000 0.262 117 L C 0.897 177.493 176.870 -0.457 0.000 1.093 117 L CA -0.235 54.304 54.840 -0.501 0.000 0.801 117 L CB 0.581 42.063 42.059 -0.962 0.000 1.191 117 L HN 0.823 nan 8.230 nan 0.000 0.459 118 H N -1.823 116.920 119.070 -0.545 0.000 2.670 118 H HA 0.595 5.152 4.556 0.002 0.000 0.361 118 H C -1.646 173.417 175.328 -0.443 0.000 1.169 118 H CA -0.936 54.980 56.048 -0.221 0.000 1.198 118 H CB 1.160 30.908 29.762 -0.024 0.000 1.700 118 H HN 0.528 nan 8.280 nan 0.000 0.542 119 W N -0.051 121.382 121.300 0.222 0.000 3.205 119 W HA 0.372 5.033 4.660 0.002 0.000 0.336 119 W C -0.304 176.299 176.519 0.141 0.000 1.171 119 W CA -0.793 56.560 57.345 0.013 0.000 1.035 119 W CB 0.537 29.885 29.460 -0.188 0.000 1.500 119 W HN 0.556 nan 8.180 nan 0.000 0.602 120 E N 1.018 121.436 120.200 0.363 0.000 2.197 120 E HA 0.206 4.557 4.350 0.002 0.000 0.281 120 E C 0.229 176.998 176.600 0.282 0.000 0.995 120 E CA -0.182 56.407 56.400 0.315 0.000 0.808 120 E CB 0.513 30.341 29.700 0.215 0.000 1.093 120 E HN 0.502 nan 8.360 nan 0.000 0.394 121 H N 3.457 122.614 119.070 0.144 0.000 3.052 121 H HA 0.298 4.855 4.556 0.002 0.000 0.257 121 H C -0.100 175.309 175.328 0.135 0.000 1.193 121 H CA 0.564 56.660 56.048 0.081 0.000 1.072 121 H CB 0.201 30.063 29.762 0.168 0.000 1.685 121 H HN 0.688 nan 8.280 nan 0.000 0.630 122 E N 0.445 120.514 120.200 -0.217 0.000 2.641 122 E HA 0.201 4.552 4.350 0.002 0.000 0.201 122 E C -0.378 176.206 176.600 -0.026 0.000 0.921 122 E CA -0.278 55.999 56.400 -0.206 0.000 1.551 122 E CB 0.372 29.824 29.700 -0.412 0.000 1.640 122 E HN 0.098 nan 8.360 nan 0.000 0.906 123 L N 1.521 122.758 121.223 0.022 0.000 2.416 123 L HA 0.538 4.880 4.340 0.002 0.000 0.262 123 L C 1.340 178.255 176.870 0.076 0.000 1.093 123 L CA 0.316 55.186 54.840 0.050 0.000 0.801 123 L CB 0.942 43.037 42.059 0.060 0.000 1.191 123 L HN 0.423 nan 8.230 nan 0.000 0.459 124 G N 0.869 109.708 108.800 0.065 0.000 2.622 124 G HA2 -0.332 3.629 3.960 0.002 0.000 0.307 124 G HA3 -0.332 3.629 3.960 0.002 0.000 0.307 124 G C 0.470 175.428 174.900 0.097 0.000 1.226 124 G CA 0.444 45.588 45.100 0.073 0.000 0.997 124 G HN 0.560 nan 8.290 nan 0.000 0.551 125 L N 1.883 123.181 121.223 0.125 0.000 2.592 125 L HA 0.495 4.837 4.340 0.002 0.000 0.227 125 L C 1.933 178.977 176.870 0.291 0.000 1.127 125 L CA 0.435 55.373 54.840 0.164 0.000 0.884 125 L CB -0.604 41.525 42.059 0.117 0.000 1.065 125 L HN 0.753 nan 8.230 nan 0.000 0.457 126 A N 1.052 124.015 122.820 0.237 0.000 2.313 126 A HA 0.597 4.918 4.320 0.002 0.000 0.261 126 A C -0.419 177.329 177.584 0.274 0.000 1.090 126 A CA -0.041 52.116 52.037 0.199 0.000 0.807 126 A CB 0.337 19.403 19.000 0.110 0.000 1.055 126 A HN 0.291 nan 8.150 nan 0.000 0.492 127 F N -1.917 118.077 119.950 0.073 0.000 2.793 127 F HA 0.601 5.129 4.527 0.002 0.000 0.316 127 F C -0.764 175.080 175.800 0.072 0.000 1.147 127 F CA -0.191 57.837 58.000 0.045 0.000 0.930 127 F CB 1.064 40.091 39.000 0.045 0.000 1.277 127 F HN 0.831 nan 8.300 nan 0.000 0.443 128 T N 0.423 115.190 114.554 0.355 0.000 3.109 128 T HA 0.692 5.044 4.350 0.002 0.000 0.311 128 T C -1.442 173.456 174.700 0.330 0.000 1.011 128 T CA -0.714 61.547 62.100 0.269 0.000 1.026 128 T CB 1.913 70.936 68.868 0.258 0.000 1.047 128 T HN 1.193 nan 8.240 nan 0.000 0.448 129 K N 1.774 122.369 120.400 0.326 0.000 2.318 129 K HA 0.529 4.851 4.320 0.002 0.000 0.265 129 K C -0.650 176.058 176.600 0.180 0.000 1.055 129 K CA -1.076 55.348 56.287 0.229 0.000 0.896 129 K CB 0.679 33.299 32.500 0.199 0.000 1.479 129 K HN 0.383 nan 8.250 nan 0.000 0.449 130 N N 0.971 119.749 118.700 0.130 0.000 2.707 130 N HA -0.222 4.519 4.740 0.002 0.000 0.253 130 N C -0.796 174.784 175.510 0.118 0.000 0.998 130 N CA 1.371 54.488 53.050 0.111 0.000 0.751 130 N CB -0.722 37.834 38.487 0.115 0.000 0.920 130 N HN 0.785 nan 8.380 nan 0.000 0.539 131 R N -3.793 116.773 120.500 0.110 0.000 3.936 131 R HA -0.209 4.133 4.340 0.002 0.000 0.366 131 R C 0.017 176.384 176.300 0.112 0.000 1.158 131 R CA 1.207 57.368 56.100 0.102 0.000 0.969 131 R CB -1.185 29.169 30.300 0.089 0.000 1.504 131 R HN 0.350 nan 8.270 nan 0.000 0.538 132 M N 1.397 121.076 119.600 0.133 0.000 2.156 132 M HA 0.167 4.648 4.480 0.002 0.000 0.345 132 M C -0.212 176.164 176.300 0.128 0.000 1.398 132 M CA -0.024 55.348 55.300 0.121 0.000 1.148 132 M CB 0.529 33.208 32.600 0.133 0.000 1.663 132 M HN 0.171 nan 8.290 nan 0.000 0.464 133 N N 3.775 122.538 118.700 0.105 0.000 2.501 133 N HA 0.135 4.877 4.740 0.002 0.000 0.245 133 N C -1.834 173.761 175.510 0.142 0.000 0.974 133 N CA -0.493 52.626 53.050 0.116 0.000 0.941 133 N CB 0.580 39.110 38.487 0.071 0.000 1.122 133 N HN 0.636 nan 8.380 nan 0.000 0.507 134 Y N 4.422 124.743 120.300 0.035 0.000 2.595 134 Y HA 0.254 4.806 4.550 0.003 0.000 0.347 134 Y C -0.508 175.369 175.900 -0.039 0.000 1.025 134 Y CA -0.379 57.722 58.100 0.001 0.000 1.295 134 Y CB 0.226 38.671 38.460 -0.024 0.000 1.147 134 Y HN 0.296 nan 8.280 nan 0.000 0.515 135 T N 4.955 119.326 114.554 -0.304 0.000 2.876 135 T HA 0.264 4.615 4.350 0.002 0.000 0.289 135 T C -0.109 174.448 174.700 -0.239 0.000 1.014 135 T CA -0.365 61.544 62.100 -0.317 0.000 0.986 135 T CB 0.620 69.424 68.868 -0.105 0.000 1.021 135 T HN 0.860 nan 8.240 nan 0.000 0.458 136 N N 2.999 121.536 118.700 -0.272 0.000 2.738 136 N HA -0.206 4.535 4.740 0.002 0.000 0.249 136 N C -0.046 175.336 175.510 -0.213 0.000 1.047 136 N CA 0.871 53.828 53.050 -0.155 0.000 0.707 136 N CB -0.958 37.547 38.487 0.030 0.000 0.937 136 N HN 0.945 nan 8.380 nan 0.000 0.545 137 K N -2.163 118.054 120.400 -0.306 0.000 3.130 137 K HA -0.231 4.090 4.320 0.002 0.000 0.282 137 K C -0.852 175.724 176.600 -0.041 0.000 1.145 137 K CA 1.393 57.645 56.287 -0.059 0.000 0.831 137 K CB -1.453 30.961 32.500 -0.144 0.000 1.226 137 K HN 0.304 nan 8.250 nan 0.000 0.478 138 F N 0.138 120.168 119.950 0.133 0.000 2.563 138 F HA 0.459 4.987 4.527 0.002 0.000 0.316 138 F C -0.116 175.844 175.800 0.267 0.000 1.076 138 F CA -1.493 56.622 58.000 0.192 0.000 0.921 138 F CB 1.433 40.466 39.000 0.056 0.000 1.209 138 F HN -0.134 nan 8.300 nan 0.000 0.462 139 L N 4.496 126.017 121.223 0.496 0.000 2.283 139 L HA 0.473 4.814 4.340 0.002 0.000 0.281 139 L C -0.993 175.937 176.870 0.099 0.000 1.033 139 L CA -0.319 54.677 54.840 0.259 0.000 0.848 139 L CB 0.443 42.529 42.059 0.046 0.000 1.226 139 L HN 0.541 nan 8.230 nan 0.000 0.429 140 L N 5.165 126.430 121.223 0.069 0.000 2.319 140 L HA 0.358 4.700 4.340 0.002 0.000 0.280 140 L C -0.219 176.619 176.870 -0.054 0.000 1.099 140 L CA -0.460 54.370 54.840 -0.016 0.000 0.828 140 L CB 0.734 42.791 42.059 -0.003 0.000 1.150 140 L HN 0.421 nan 8.230 nan 0.000 0.442 141 I N 7.658 128.160 120.570 -0.113 0.000 2.452 141 I HA 0.136 4.307 4.170 0.002 0.000 0.287 141 I C -1.235 174.869 176.117 -0.022 0.000 1.079 141 I CA -1.935 59.277 61.300 -0.146 0.000 1.387 141 I CB 0.978 38.821 38.000 -0.261 0.000 1.404 141 I HN 0.497 nan 8.210 nan 0.000 0.522 142 P HA -0.018 nan 4.420 nan 0.000 0.241 142 P C -0.331 177.033 177.300 0.106 0.000 1.191 142 P CA 0.722 63.872 63.100 0.084 0.000 0.771 142 P CB 0.551 32.316 31.700 0.109 0.000 0.929 143 E N -2.453 117.842 120.200 0.158 0.000 2.472 143 E HA 0.303 4.655 4.350 0.002 0.000 0.290 143 E C -1.217 175.515 176.600 0.219 0.000 1.059 143 E CA -0.800 55.692 56.400 0.153 0.000 0.861 143 E CB 0.068 29.846 29.700 0.129 0.000 1.213 143 E HN -0.332 nan 8.360 nan 0.000 0.425 144 S N 0.443 116.232 115.700 0.148 0.000 2.569 144 S HA 0.614 5.085 4.470 0.002 0.000 0.274 144 S C 0.430 175.129 174.600 0.164 0.000 1.353 144 S CA 0.932 59.229 58.200 0.162 0.000 1.023 144 S CB 0.794 64.050 63.200 0.093 0.000 0.876 144 S HN 0.955 nan 8.310 nan 0.000 0.540 145 G N 1.410 110.311 108.800 0.170 0.000 2.362 145 G HA2 0.195 4.156 3.960 0.002 0.000 0.288 145 G HA3 0.195 4.156 3.960 0.002 0.000 0.288 145 G C -2.456 172.489 174.900 0.075 0.000 1.305 145 G CA -0.916 44.209 45.100 0.041 0.000 0.910 145 G HN 0.545 nan 8.290 nan 0.000 0.518 146 D N 0.521 120.891 120.400 -0.050 0.000 2.303 146 D HA 0.561 5.202 4.640 0.002 0.000 0.236 146 D C -0.921 175.343 176.300 -0.059 0.000 1.068 146 D CA 0.270 54.292 54.000 0.037 0.000 0.830 146 D CB 1.344 42.159 40.800 0.026 0.000 1.109 146 D HN 0.246 nan 8.370 nan 0.000 0.496 147 Y N 0.669 121.000 120.300 0.053 0.000 2.446 147 Y HA 0.386 4.937 4.550 0.002 0.000 0.338 147 Y C -0.213 175.665 175.900 -0.037 0.000 1.055 147 Y CA -1.243 56.865 58.100 0.013 0.000 1.101 147 Y CB 1.450 39.904 38.460 -0.010 0.000 1.221 147 Y HN 0.238 nan 8.280 nan 0.000 0.460 148 F N 5.662 125.488 119.950 -0.206 0.000 2.385 148 F HA 0.561 5.089 4.527 0.002 0.000 0.360 148 F C -0.342 175.265 175.800 -0.323 0.000 1.122 148 F CA -1.224 56.587 58.000 -0.314 0.000 1.090 148 F CB 0.198 38.867 39.000 -0.552 0.000 1.150 148 F HN 0.377 nan 8.300 nan 0.000 0.472 149 I N 5.563 125.902 120.570 -0.384 0.000 2.562 149 I HA 0.693 4.865 4.170 0.002 0.000 0.301 149 I C -1.748 174.259 176.117 -0.182 0.000 1.003 149 I CA -0.889 60.275 61.300 -0.227 0.000 1.127 149 I CB 1.999 39.937 38.000 -0.103 0.000 1.304 149 I HN 0.702 nan 8.210 nan 0.000 0.446 150 Y N 2.302 122.604 120.300 0.004 0.000 2.638 150 Y HA 0.814 5.366 4.550 0.003 0.000 0.335 150 Y C -0.921 175.081 175.900 0.169 0.000 1.155 150 Y CA -1.036 57.102 58.100 0.062 0.000 1.046 150 Y CB 1.322 40.014 38.460 0.388 0.000 1.303 150 Y HN 0.818 nan 8.280 nan 0.000 0.460 151 S N 1.253 117.035 115.700 0.137 0.000 2.558 151 S HA 0.394 4.865 4.470 0.002 0.000 0.277 151 S C -2.257 172.285 174.600 -0.096 0.000 1.143 151 S CA -0.654 57.575 58.200 0.049 0.000 0.865 151 S CB 1.866 65.032 63.200 -0.056 0.000 1.102 151 S HN 1.053 nan 8.310 nan 0.000 0.454 152 Q N 2.646 122.250 119.800 -0.326 0.000 2.372 152 Q HA 0.776 5.117 4.340 0.002 0.000 0.273 152 Q C -2.007 173.844 176.000 -0.248 0.000 1.078 152 Q CA -0.746 54.911 55.803 -0.244 0.000 0.806 152 Q CB 2.113 30.610 28.738 -0.402 0.000 1.332 152 Q HN 0.578 nan 8.270 nan 0.000 0.435 153 V N 2.837 122.714 119.914 -0.062 0.000 2.488 153 V HA 0.302 4.423 4.120 0.002 0.000 0.293 153 V C -0.661 175.394 176.094 -0.066 0.000 1.027 153 V CA -0.652 61.576 62.300 -0.119 0.000 0.862 153 V CB 1.902 33.617 31.823 -0.181 0.000 1.008 153 V HN 0.859 nan 8.190 nan 0.000 0.428 154 T N 6.161 120.665 114.554 -0.083 0.000 2.749 154 T HA 0.569 4.920 4.350 0.002 0.000 0.295 154 T C -0.355 174.308 174.700 -0.061 0.000 0.936 154 T CA 0.238 62.374 62.100 0.060 0.000 1.060 154 T CB 0.014 68.939 68.868 0.095 0.000 0.904 154 T HN 0.270 nan 8.240 nan 0.000 0.500 155 F N 3.031 123.067 119.950 0.143 0.000 2.403 155 F HA 0.690 5.218 4.527 0.002 0.000 0.326 155 F C 0.979 176.842 175.800 0.104 0.000 1.081 155 F CA -1.038 57.045 58.000 0.139 0.000 1.041 155 F CB 1.247 40.416 39.000 0.282 0.000 1.234 155 F HN 0.452 nan 8.300 nan 0.000 0.503 156 R N 0.497 120.996 120.500 -0.001 0.000 2.643 156 R HA 0.881 5.222 4.340 0.002 0.000 0.269 156 R C -1.201 174.633 176.300 -0.776 0.000 1.037 156 R CA -1.221 54.654 56.100 -0.376 0.000 0.894 156 R CB 1.848 32.046 30.300 -0.170 0.000 1.238 156 R HN 0.901 nan 8.270 nan 0.000 0.459 157 G N 1.724 109.758 108.800 -1.276 0.000 2.506 157 G HA2 0.404 4.365 3.960 0.002 0.000 0.292 157 G HA3 0.404 4.365 3.960 0.002 0.000 0.292 157 G C -1.296 173.149 174.900 -0.759 0.000 1.425 157 G CA -1.085 43.467 45.100 -0.913 0.000 0.788 157 G HN 0.291 nan 8.290 nan 0.000 0.490 158 M N 1.243 120.683 119.600 -0.266 0.000 2.249 158 M HA 0.350 4.831 4.480 0.002 0.000 0.351 158 M C 0.520 176.903 176.300 0.139 0.000 1.180 158 M CA -0.400 54.858 55.300 -0.070 0.000 1.127 158 M CB 0.769 33.360 32.600 -0.015 0.000 1.546 158 M HN 0.436 nan 8.290 nan 0.000 0.461 159 T N 2.255 116.941 114.554 0.221 0.000 2.793 159 T HA 0.080 4.432 4.350 0.002 0.000 0.289 159 T C 1.302 176.115 174.700 0.188 0.000 0.956 159 T CA 0.127 62.415 62.100 0.312 0.000 1.177 159 T CB 0.199 69.203 68.868 0.226 0.000 0.897 159 T HN 0.641 nan 8.240 nan 0.000 0.533 160 S N 2.192 118.008 115.700 0.193 0.000 2.439 160 S HA 0.009 4.480 4.470 0.002 0.000 0.224 160 S C 0.879 175.518 174.600 0.065 0.000 1.029 160 S CA -0.042 58.225 58.200 0.112 0.000 0.946 160 S CB -0.152 63.113 63.200 0.109 0.000 0.797 160 S HN 0.895 nan 8.310 nan 0.000 0.504 161 E N 1.181 121.411 120.200 0.050 0.000 1.701 161 E HA -0.201 4.150 4.350 0.002 0.000 0.353 161 E C -0.121 176.487 176.600 0.015 0.000 0.620 161 E CA 0.515 56.924 56.400 0.015 0.000 1.322 161 E CB -1.364 28.345 29.700 0.014 0.000 0.440 161 E HN 0.502 nan 8.360 nan 0.000 0.397 171 P HA 0.371 nan 4.420 nan 0.000 0.282 171 P C -0.317 176.974 177.300 -0.016 0.000 1.286 171 P CA -0.272 62.819 63.100 -0.015 0.000 0.777 171 P CB 0.287 31.976 31.700 -0.018 0.000 1.184 172 N N -2.390 116.299 118.700 -0.018 0.000 2.472 172 N HA 0.481 5.222 4.740 0.002 0.000 0.277 172 N C -0.136 175.359 175.510 -0.026 0.000 1.081 172 N CA -0.780 52.259 53.050 -0.019 0.000 0.973 172 N CB 0.278 38.755 38.487 -0.016 0.000 1.105 172 N HN 0.728 nan 8.380 nan 0.000 0.470 173 K N 1.780 122.166 120.400 -0.024 0.000 2.402 173 K HA 0.262 4.583 4.320 0.002 0.000 0.285 173 K C -1.518 175.059 176.600 -0.037 0.000 1.054 173 K CA -1.311 54.959 56.287 -0.029 0.000 1.001 173 K CB -1.126 31.360 32.500 -0.023 0.000 0.946 173 K HN 0.841 nan 8.250 nan 0.000 0.473 174 P HA 0.052 nan 4.420 nan 0.000 0.267 174 P C -1.072 176.186 177.300 -0.070 0.000 1.201 174 P CA -0.161 62.896 63.100 -0.073 0.000 0.775 174 P CB 0.601 32.249 31.700 -0.087 0.000 0.854 175 D N -0.054 120.291 120.400 -0.090 0.000 2.387 175 D HA 0.459 5.101 4.640 0.002 0.000 0.255 175 D C 0.123 176.353 176.300 -0.117 0.000 1.081 175 D CA -0.259 53.696 54.000 -0.075 0.000 0.994 175 D CB 0.727 41.494 40.800 -0.055 0.000 1.127 175 D HN 0.398 nan 8.370 nan 0.000 0.513 176 S N -0.580 115.061 115.700 -0.098 0.000 2.540 176 S HA 0.674 5.146 4.470 0.002 0.000 0.275 176 S C -0.803 173.698 174.600 -0.166 0.000 1.123 176 S CA -0.987 57.130 58.200 -0.140 0.000 0.907 176 S CB 0.569 63.715 63.200 -0.089 0.000 1.081 176 S HN 0.455 nan 8.310 nan 0.000 0.476 177 I N 1.028 121.416 120.570 -0.303 0.000 2.493 177 I HA 0.878 5.050 4.170 0.002 0.000 0.298 177 I C -0.376 175.437 176.117 -0.508 0.000 0.998 177 I CA -0.465 60.531 61.300 -0.506 0.000 1.137 177 I CB 1.970 39.415 38.000 -0.926 0.000 1.310 177 I HN 0.765 nan 8.210 nan 0.000 0.445 178 T N 4.073 118.345 114.554 -0.470 0.000 2.932 178 T HA 0.549 4.901 4.350 0.002 0.000 0.318 178 T C -1.678 172.872 174.700 -0.250 0.000 1.265 178 T CA -0.595 61.309 62.100 -0.326 0.000 1.036 178 T CB 1.999 70.734 68.868 -0.221 0.000 1.209 178 T HN 0.839 nan 8.240 nan 0.000 0.484 179 V N 4.705 124.538 119.914 -0.135 0.000 2.588 179 V HA 0.875 4.996 4.120 0.002 0.000 0.304 179 V C -1.429 174.577 176.094 -0.146 0.000 1.042 179 V CA -0.347 61.903 62.300 -0.084 0.000 0.877 179 V CB 1.566 33.436 31.823 0.078 0.000 0.996 179 V HN 0.939 nan 8.190 nan 0.000 0.425 180 V N 7.727 127.528 119.914 -0.188 0.000 2.588 180 V HA 0.547 4.669 4.120 0.002 0.000 0.304 180 V C -0.219 175.793 176.094 -0.137 0.000 1.042 180 V CA -0.513 61.708 62.300 -0.132 0.000 0.877 180 V CB 1.888 33.663 31.823 -0.081 0.000 0.996 180 V HN 0.800 nan 8.190 nan 0.000 0.425 181 I N 4.385 124.873 120.570 -0.137 0.000 2.336 181 I HA 0.581 4.753 4.170 0.002 0.000 0.292 181 I C 0.308 176.343 176.117 -0.137 0.000 0.991 181 I CA 0.048 61.250 61.300 -0.163 0.000 1.227 181 I CB 1.899 39.811 38.000 -0.147 0.000 1.366 181 I HN 0.824 nan 8.210 nan 0.000 0.466 182 T N 3.977 118.478 114.554 -0.090 0.000 2.896 182 T HA 0.600 4.951 4.350 0.002 0.000 0.297 182 T C -0.879 173.797 174.700 -0.039 0.000 1.108 182 T CA -0.951 61.105 62.100 -0.075 0.000 1.004 182 T CB 2.229 71.088 68.868 -0.015 0.000 1.159 182 T HN 0.657 nan 8.240 nan 0.000 0.499 183 K N 0.757 121.111 120.400 -0.077 0.000 2.267 183 K HA 0.799 5.120 4.320 0.002 0.000 0.246 183 K C -1.246 175.320 176.600 -0.057 0.000 0.954 183 K CA -1.039 55.206 56.287 -0.070 0.000 0.824 183 K CB 2.180 34.605 32.500 -0.125 0.000 1.167 183 K HN 0.515 nan 8.250 nan 0.000 0.431 184 V N -0.567 119.292 119.914 -0.092 0.000 2.638 184 V HA 0.486 4.608 4.120 0.002 0.000 0.306 184 V C -0.425 175.580 176.094 -0.148 0.000 1.052 184 V CA -0.795 61.438 62.300 -0.111 0.000 0.885 184 V CB 1.259 32.996 31.823 -0.143 0.000 0.999 184 V HN 0.998 nan 8.190 nan 0.000 0.424 185 T N 1.101 115.592 114.554 -0.105 0.000 2.940 185 T HA 0.573 4.925 4.350 0.002 0.000 0.288 185 T C 1.126 175.776 174.700 -0.082 0.000 1.045 185 T CA 0.611 62.655 62.100 -0.094 0.000 1.018 185 T CB 1.823 70.654 68.868 -0.062 0.000 1.151 185 T HN 0.950 nan 8.240 nan 0.000 0.529 186 D N 1.055 121.414 120.400 -0.070 0.000 2.084 186 D HA -0.049 4.592 4.640 0.002 0.000 0.194 186 D C 2.043 178.319 176.300 -0.040 0.000 0.990 186 D CA 2.091 56.058 54.000 -0.055 0.000 0.826 186 D CB -0.883 39.891 40.800 -0.043 0.000 0.971 186 D HN 0.581 nan 8.370 nan 0.000 0.453 187 S N -1.135 114.545 115.700 -0.033 0.000 2.322 187 S HA 0.104 4.575 4.470 0.002 0.000 0.346 187 S C 1.309 175.895 174.600 -0.024 0.000 1.313 187 S CA 1.539 59.725 58.200 -0.023 0.000 2.356 187 S CB -1.205 61.984 63.200 -0.019 0.000 0.903 187 S HN 1.286 nan 8.310 nan 0.000 0.364 188 Y N 2.173 122.460 120.300 -0.022 0.000 2.587 188 Y HA 0.399 4.950 4.550 0.002 0.000 0.344 188 Y C -1.082 174.802 175.900 -0.026 0.000 1.061 188 Y CA -1.696 56.393 58.100 -0.020 0.000 1.370 188 Y CB -0.894 37.556 38.460 -0.016 0.000 1.163 188 Y HN 0.619 nan 8.280 nan 0.000 0.527 189 P HA -0.110 nan 4.420 nan 0.000 0.230 189 P C -0.053 177.237 177.300 -0.017 0.000 1.158 189 P CA 0.964 64.048 63.100 -0.028 0.000 0.769 189 P CB 0.261 31.949 31.700 -0.020 0.000 0.807 190 E N 3.410 123.602 120.200 -0.014 0.000 2.161 190 E HA 0.091 4.443 4.350 0.002 0.000 0.263 190 E C -1.777 174.817 176.600 -0.011 0.000 1.185 190 E CA -2.691 53.704 56.400 -0.008 0.000 0.938 190 E CB -0.410 29.285 29.700 -0.009 0.000 1.023 190 E HN 0.249 nan 8.360 nan 0.000 0.433 191 P HA -0.052 nan 4.420 nan 0.000 0.265 191 P C -0.730 176.561 177.300 -0.015 0.000 1.187 191 P CA 0.094 63.193 63.100 -0.003 0.000 0.766 191 P CB 0.665 32.382 31.700 0.027 0.000 0.820 192 T N 3.517 118.050 114.554 -0.035 0.000 2.772 192 T HA 0.195 4.546 4.350 0.002 0.000 0.288 192 T C 0.091 174.744 174.700 -0.078 0.000 0.994 192 T CA -0.483 61.588 62.100 -0.049 0.000 0.951 192 T CB 0.635 69.467 68.868 -0.060 0.000 0.933 192 T HN 0.324 nan 8.240 nan 0.000 0.447 193 Q N 3.412 123.178 119.800 -0.058 0.000 2.286 193 Q HA 0.272 4.614 4.340 0.002 0.000 0.267 193 Q C 0.669 176.586 176.000 -0.138 0.000 1.028 193 Q CA -0.148 55.610 55.803 -0.075 0.000 0.901 193 Q CB 1.187 29.914 28.738 -0.020 0.000 1.183 193 Q HN 0.662 nan 8.270 nan 0.000 0.392 194 L N 2.021 123.083 121.223 -0.269 0.000 2.189 194 L HA 0.168 4.509 4.340 0.002 0.000 0.199 194 L C 0.569 177.331 176.870 -0.180 0.000 1.074 194 L CA 0.710 55.240 54.840 -0.517 0.000 0.783 194 L CB 0.121 41.449 42.059 -1.218 0.000 0.955 194 L HN 0.458 nan 8.230 nan 0.000 0.460 195 L N -0.148 120.994 121.223 -0.135 0.000 2.323 195 L HA 0.578 4.919 4.340 0.002 0.000 0.265 195 L C -0.731 176.117 176.870 -0.036 0.000 1.012 195 L CA -0.374 54.456 54.840 -0.015 0.000 0.820 195 L CB 2.449 44.502 42.059 -0.010 0.000 1.334 195 L HN 0.061 nan 8.230 nan 0.000 0.427 196 M N 1.468 121.058 119.600 -0.016 0.000 2.331 196 M HA 0.419 4.900 4.480 0.002 0.000 0.228 196 M C -1.356 174.930 176.300 -0.023 0.000 0.986 196 M CA -0.249 55.035 55.300 -0.026 0.000 0.972 196 M CB 1.495 34.093 32.600 -0.003 0.000 2.359 196 M HN 0.599 nan 8.290 nan 0.000 0.459 197 G N 2.213 110.989 108.800 -0.039 0.000 2.377 197 G HA2 0.550 4.511 3.960 0.002 0.000 0.316 197 G HA3 0.550 4.511 3.960 0.002 0.000 0.316 197 G C -0.906 173.955 174.900 -0.065 0.000 1.115 197 G CA -0.238 44.842 45.100 -0.032 0.000 0.952 197 G HN 0.570 nan 8.290 nan 0.000 0.441 198 T N 1.255 115.770 114.554 -0.064 0.000 2.861 198 T HA 0.699 5.050 4.350 0.002 0.000 0.287 198 T C -0.527 174.113 174.700 -0.100 0.000 1.003 198 T CA -0.775 61.267 62.100 -0.097 0.000 0.977 198 T CB 1.103 69.938 68.868 -0.055 0.000 0.996 198 T HN 0.793 nan 8.240 nan 0.000 0.448 199 K N 1.763 122.073 120.400 -0.151 0.000 2.527 199 K HA 0.664 4.985 4.320 0.002 0.000 0.260 199 K C -0.528 175.962 176.600 -0.182 0.000 0.937 199 K CA -0.873 55.327 56.287 -0.145 0.000 0.826 199 K CB 1.695 34.112 32.500 -0.138 0.000 1.359 199 K HN 0.580 nan 8.250 nan 0.000 0.434 200 S N 0.779 116.385 115.700 -0.155 0.000 2.576 200 S HA 0.401 4.872 4.470 0.002 0.000 0.276 200 S C 0.250 174.702 174.600 -0.247 0.000 1.339 200 S CA -0.389 57.709 58.200 -0.170 0.000 1.039 200 S CB 0.717 63.842 63.200 -0.126 0.000 0.902 200 S HN 0.800 nan 8.310 nan 0.000 0.516 201 V N -0.522 119.215 119.914 -0.294 0.000 2.524 201 V HA 0.674 4.795 4.120 0.002 0.000 0.297 201 V C -0.569 175.318 176.094 -0.344 0.000 1.035 201 V CA -0.757 61.276 62.300 -0.444 0.000 0.867 201 V CB 0.500 31.863 31.823 -0.766 0.000 1.004 201 V HN 1.034 nan 8.190 nan 0.000 0.426 202 C N 4.589 123.714 119.300 -0.292 0.000 3.493 202 C HA 0.449 4.911 4.460 0.002 0.000 0.228 202 C C 0.352 175.241 174.990 -0.169 0.000 1.227 202 C CA -0.278 58.628 59.018 -0.186 0.000 1.291 202 C CB -0.420 27.248 27.740 -0.120 0.000 1.820 202 C HN 0.996 nan 8.230 nan 0.000 0.547 203 E N 0.832 120.906 120.200 -0.209 0.000 2.405 203 E HA 0.575 4.926 4.350 0.002 0.000 0.253 203 E C -0.032 176.560 176.600 -0.014 0.000 1.257 203 E CA 0.071 56.398 56.400 -0.121 0.000 0.960 203 E CB 1.556 31.181 29.700 -0.126 0.000 1.077 203 E HN 0.564 nan 8.360 nan 0.000 0.512 204 V N -4.074 115.853 119.914 0.022 0.000 3.114 204 V HA 0.882 5.004 4.120 0.002 0.000 0.308 204 V C -0.008 176.123 176.094 0.062 0.000 1.168 204 V CA -0.232 62.090 62.300 0.036 0.000 1.015 204 V CB 1.214 33.044 31.823 0.012 0.000 1.050 204 V HN 0.905 nan 8.190 nan 0.000 0.433 205 G N 0.574 109.411 108.800 0.060 0.000 2.662 205 G HA2 0.340 4.302 3.960 0.002 0.000 0.686 205 G HA3 0.340 4.302 3.960 0.002 0.000 0.686 205 G C 0.742 175.691 174.900 0.083 0.000 1.271 205 G CA 0.228 45.366 45.100 0.064 0.000 0.816 205 G HN 2.329 nan 8.290 nan 0.000 0.608 206 S N 0.279 116.021 115.700 0.070 0.000 2.414 206 S HA -0.096 4.376 4.470 0.002 0.000 0.241 206 S C 1.296 175.942 174.600 0.077 0.000 1.079 206 S CA 3.158 61.398 58.200 0.065 0.000 1.087 206 S CB -0.395 62.840 63.200 0.059 0.000 0.927 206 S HN 2.315 nan 8.310 nan 0.000 0.456 207 N N -2.260 116.504 118.700 0.106 0.000 3.546 207 N HA 0.405 5.146 4.740 0.002 0.000 0.362 207 N C -1.052 174.582 175.510 0.206 0.000 1.477 207 N CA 0.056 53.165 53.050 0.098 0.000 0.841 207 N CB 0.088 38.562 38.487 -0.022 0.000 2.283 207 N HN 0.896 nan 8.380 nan 0.000 0.497 208 W N -1.047 120.304 121.300 0.085 0.000 2.895 208 W HA 0.707 5.368 4.660 0.002 0.000 0.377 208 W C -2.164 174.446 176.519 0.151 0.000 1.191 208 W CA -1.085 56.246 57.345 -0.023 0.000 1.179 208 W CB 0.314 29.735 29.460 -0.065 0.000 1.469 208 W HN 0.596 nan 8.180 nan 0.000 0.577 209 F N 0.398 120.618 119.950 0.450 0.000 2.686 209 F HA 0.507 5.036 4.527 0.002 0.000 0.315 209 F C -1.382 174.638 175.800 0.368 0.000 1.088 209 F CA -0.979 57.197 58.000 0.295 0.000 1.034 209 F CB 0.625 39.646 39.000 0.034 0.000 1.280 209 F HN 0.601 nan 8.300 nan 0.000 0.463 210 Q N 2.016 122.155 119.800 0.565 0.000 2.594 210 Q HA 0.724 5.066 4.340 0.002 0.000 0.278 210 Q C -3.569 172.667 176.000 0.394 0.000 0.961 210 Q CA -2.008 54.023 55.803 0.380 0.000 0.844 210 Q CB 3.529 32.398 28.738 0.218 0.000 1.475 210 Q HN 0.429 nan 8.270 nan 0.000 0.389 211 P HA 0.500 nan 4.420 nan 0.000 0.290 211 P C -0.865 176.589 177.300 0.257 0.000 1.283 211 P CA -0.593 62.678 63.100 0.286 0.000 0.869 211 P CB 1.442 33.280 31.700 0.229 0.000 1.100 212 I N 2.582 123.314 120.570 0.270 0.000 2.439 212 I HA 0.277 4.448 4.170 0.002 0.000 0.283 212 I C -0.827 175.407 176.117 0.196 0.000 1.023 212 I CA -0.849 60.574 61.300 0.204 0.000 1.100 212 I CB 1.357 39.462 38.000 0.176 0.000 1.238 212 I HN 0.356 nan 8.210 nan 0.000 0.445 213 Y N 7.880 128.232 120.300 0.087 0.000 2.352 213 Y HA 0.753 5.305 4.550 0.003 0.000 0.339 213 Y C -1.385 174.581 175.900 0.110 0.000 0.992 213 Y CA -0.586 57.569 58.100 0.092 0.000 1.100 213 Y CB 1.203 39.738 38.460 0.125 0.000 1.192 213 Y HN 0.366 nan 8.280 nan 0.000 0.458 214 L N 5.254 126.086 121.223 -0.651 0.000 2.371 214 L HA 0.967 5.308 4.340 0.002 0.000 0.262 214 L C -0.325 176.207 176.870 -0.563 0.000 1.006 214 L CA -1.147 53.446 54.840 -0.411 0.000 0.818 214 L CB 2.562 44.513 42.059 -0.180 0.000 1.354 214 L HN 0.834 nan 8.230 nan 0.000 0.415 215 G N 0.436 109.092 108.800 -0.240 0.000 2.755 215 G HA2 0.800 4.761 3.960 0.002 0.000 0.297 215 G HA3 0.800 4.761 3.960 0.002 0.000 0.297 215 G C -1.722 173.016 174.900 -0.271 0.000 1.441 215 G CA 0.189 45.189 45.100 -0.167 0.000 0.964 215 G HN 0.925 nan 8.290 nan 0.000 0.540 216 A N 1.495 123.881 122.820 -0.724 0.000 2.483 216 A HA 0.904 5.225 4.320 0.002 0.000 0.306 216 A C -1.327 175.700 177.584 -0.928 0.000 1.137 216 A CA -0.367 51.287 52.037 -0.638 0.000 0.626 216 A CB 1.438 20.191 19.000 -0.413 0.000 1.352 216 A HN 1.772 nan 8.150 nan 0.000 0.508 217 M N 0.888 120.025 119.600 -0.772 0.000 2.204 217 M HA 0.740 5.221 4.480 0.002 0.000 0.293 217 M C -2.244 173.636 176.300 -0.701 0.000 0.994 217 M CA -0.297 54.716 55.300 -0.479 0.000 0.925 217 M CB 0.842 33.383 32.600 -0.099 0.000 1.577 217 M HN 0.578 nan 8.290 nan 0.000 0.439 218 F N 0.919 120.854 119.950 -0.025 0.000 2.618 218 F HA 0.572 5.101 4.527 0.002 0.000 0.332 218 F C 0.291 176.131 175.800 0.067 0.000 1.061 218 F CA -0.952 57.053 58.000 0.008 0.000 0.974 218 F CB 2.068 41.058 39.000 -0.018 0.000 1.310 218 F HN 0.518 nan 8.300 nan 0.000 0.491 219 S N 2.207 118.058 115.700 0.252 0.000 2.404 219 S HA 0.674 5.145 4.470 0.002 0.000 0.309 219 S C -0.898 173.815 174.600 0.188 0.000 1.076 219 S CA -0.480 57.835 58.200 0.192 0.000 1.095 219 S CB -0.518 62.755 63.200 0.122 0.000 0.972 219 S HN 0.491 nan 8.310 nan 0.000 0.484 220 L N 3.653 125.017 121.223 0.235 0.000 2.334 220 L HA 0.623 4.964 4.340 0.002 0.000 0.272 220 L C -0.238 176.713 176.870 0.134 0.000 1.020 220 L CA -1.083 53.831 54.840 0.123 0.000 0.812 220 L CB 1.536 43.582 42.059 -0.022 0.000 1.264 220 L HN 0.433 nan 8.230 nan 0.000 0.439 221 Q N 0.660 120.493 119.800 0.054 0.000 2.266 221 Q HA 0.279 4.620 4.340 0.002 0.000 0.261 221 Q C -0.660 175.354 176.000 0.024 0.000 0.985 221 Q CA -0.656 55.180 55.803 0.054 0.000 0.873 221 Q CB 1.778 30.533 28.738 0.029 0.000 1.306 221 Q HN 0.483 nan 8.270 nan 0.000 0.447 222 E N 0.307 120.533 120.200 0.043 0.000 2.467 222 E HA 0.185 4.537 4.350 0.002 0.000 0.264 222 E C 0.393 176.984 176.600 -0.015 0.000 1.020 222 E CA 1.050 57.463 56.400 0.021 0.000 0.945 222 E CB 0.002 29.725 29.700 0.038 0.000 0.942 222 E HN 0.718 nan 8.360 nan 0.000 0.449 223 G N 3.238 112.016 108.800 -0.038 0.000 2.195 223 G HA2 -0.218 3.743 3.960 0.002 0.000 0.246 223 G HA3 -0.218 3.743 3.960 0.002 0.000 0.246 223 G C -0.181 174.660 174.900 -0.099 0.000 0.984 223 G CA 0.135 45.199 45.100 -0.060 0.000 0.633 223 G HN 0.669 nan 8.290 nan 0.000 0.525 224 D N 0.944 121.282 120.400 -0.103 0.000 2.339 224 D HA 0.562 5.204 4.640 0.002 0.000 0.245 224 D C 0.489 176.687 176.300 -0.170 0.000 1.115 224 D CA 0.363 54.282 54.000 -0.134 0.000 0.917 224 D CB 0.846 41.574 40.800 -0.120 0.000 1.192 224 D HN 0.364 nan 8.370 nan 0.000 0.428 225 K N 1.401 121.672 120.400 -0.215 0.000 2.502 225 K HA 0.444 4.766 4.320 0.002 0.000 0.254 225 K C -0.520 176.044 176.600 -0.059 0.000 0.947 225 K CA -0.486 55.658 56.287 -0.238 0.000 0.834 225 K CB 1.827 33.900 32.500 -0.712 0.000 1.112 225 K HN 0.177 nan 8.250 nan 0.000 0.427 226 L N 3.962 125.246 121.223 0.102 0.000 2.416 226 L HA 0.651 4.992 4.340 0.002 0.000 0.262 226 L C -0.079 177.056 176.870 0.441 0.000 1.093 226 L CA -0.855 54.110 54.840 0.209 0.000 0.801 226 L CB 1.109 43.266 42.059 0.163 0.000 1.191 226 L HN 0.746 nan 8.230 nan 0.000 0.459 227 M N 0.163 119.946 119.600 0.306 0.000 2.569 227 M HA 0.436 4.917 4.480 0.002 0.000 0.287 227 M C -2.211 174.000 176.300 -0.148 0.000 1.130 227 M CA -0.714 54.681 55.300 0.158 0.000 0.885 227 M CB 1.676 34.398 32.600 0.204 0.000 1.759 227 M HN 0.174 nan 8.290 nan 0.000 0.515 228 V N 2.807 122.532 119.914 -0.316 0.000 2.617 228 V HA 0.630 4.751 4.120 0.002 0.000 0.298 228 V C -0.202 175.805 176.094 -0.145 0.000 1.048 228 V CA -0.533 61.578 62.300 -0.315 0.000 0.964 228 V CB 1.838 33.450 31.823 -0.351 0.000 1.004 228 V HN 0.907 nan 8.190 nan 0.000 0.466 229 N N 1.213 119.825 118.700 -0.147 0.000 2.262 229 N HA 0.756 5.497 4.740 0.002 0.000 0.295 229 N C -1.226 174.145 175.510 -0.233 0.000 1.161 229 N CA -0.316 52.656 53.050 -0.130 0.000 0.767 229 N CB 2.795 41.260 38.487 -0.036 0.000 1.499 229 N HN 0.601 nan 8.380 nan 0.000 0.476 230 V N -1.678 118.087 119.914 -0.249 0.000 3.078 230 V HA 0.484 4.605 4.120 0.002 0.000 0.311 230 V C 1.212 177.096 176.094 -0.349 0.000 1.138 230 V CA -0.596 61.546 62.300 -0.263 0.000 1.007 230 V CB 1.505 33.297 31.823 -0.051 0.000 1.045 230 V HN 0.805 nan 8.190 nan 0.000 0.432 231 S N 0.777 116.255 115.700 -0.370 0.000 2.343 231 S HA -0.098 4.374 4.470 0.002 0.000 0.219 231 S C 0.637 175.328 174.600 0.151 0.000 1.033 231 S CA 1.687 59.849 58.200 -0.064 0.000 1.014 231 S CB -0.366 62.831 63.200 -0.004 0.000 0.915 231 S HN 1.059 nan 8.310 nan 0.000 0.435 232 D N -0.255 120.233 120.400 0.147 0.000 2.549 232 D HA 0.359 5.000 4.640 0.002 0.000 0.251 232 D C 0.763 177.110 176.300 0.078 0.000 1.153 232 D CA -0.662 53.414 54.000 0.126 0.000 0.861 232 D CB 1.147 42.032 40.800 0.142 0.000 1.207 232 D HN 0.048 nan 8.370 nan 0.000 0.543 233 I N 2.334 122.902 120.570 -0.004 0.000 2.252 233 I HA -0.208 3.963 4.170 0.002 0.000 0.245 233 I C 2.270 178.302 176.117 -0.142 0.000 1.102 233 I CA 0.995 62.236 61.300 -0.098 0.000 1.385 233 I CB -0.962 36.975 38.000 -0.104 0.000 1.064 233 I HN 0.459 nan 8.210 nan 0.000 0.414 234 S N 0.776 116.418 115.700 -0.097 0.000 2.493 234 S HA -0.125 4.346 4.470 0.002 0.000 0.243 234 S C 1.620 176.129 174.600 -0.151 0.000 0.991 234 S CA 0.782 58.901 58.200 -0.137 0.000 0.957 234 S CB -0.374 62.779 63.200 -0.079 0.000 0.756 234 S HN 0.308 nan 8.310 nan 0.000 0.521 235 L N 1.234 122.413 121.223 -0.072 0.000 2.585 235 L HA 0.402 4.743 4.340 0.002 0.000 0.226 235 L C 0.174 176.959 176.870 -0.142 0.000 1.113 235 L CA 0.183 55.014 54.840 -0.015 0.000 0.876 235 L CB 0.166 42.385 42.059 0.267 0.000 1.072 235 L HN 0.166 nan 8.230 nan 0.000 0.468 236 V N 0.742 120.458 119.914 -0.329 0.000 2.488 236 V HA 0.061 4.182 4.120 0.002 0.000 0.277 236 V C 0.357 176.209 176.094 -0.403 0.000 1.046 236 V CA -0.763 61.235 62.300 -0.503 0.000 0.986 236 V CB 1.034 32.532 31.823 -0.540 0.000 0.989 236 V HN 0.153 nan 8.190 nan 0.000 0.475 237 D N 4.876 125.110 120.400 -0.278 0.000 2.359 237 D HA 0.036 4.677 4.640 0.002 0.000 0.250 237 D C 0.866 177.174 176.300 0.014 0.000 1.264 237 D CA -0.188 53.733 54.000 -0.132 0.000 0.911 237 D CB 0.507 41.269 40.800 -0.063 0.000 1.056 237 D HN 0.774 nan 8.370 nan 0.000 0.499 238 Y N 1.212 121.433 120.300 -0.132 0.000 2.511 238 Y HA 0.038 4.589 4.550 0.002 0.000 0.279 238 Y C 1.765 177.626 175.900 -0.065 0.000 1.157 238 Y CA -0.650 57.381 58.100 -0.116 0.000 1.300 238 Y CB -0.156 38.219 38.460 -0.142 0.000 1.052 238 Y HN 0.124 nan 8.280 nan 0.000 0.529 239 T N 1.602 116.345 114.554 0.316 0.000 2.469 239 T HA -0.211 4.140 4.350 0.002 0.000 0.254 239 T C 1.195 175.902 174.700 0.013 0.000 1.214 239 T CA 2.522 64.653 62.100 0.051 0.000 1.202 239 T CB -0.545 68.361 68.868 0.064 0.000 0.864 239 T HN 0.546 nan 8.240 nan 0.000 0.408 240 K N 1.346 121.776 120.400 0.050 0.000 2.098 240 K HA 0.378 4.699 4.320 0.002 0.000 0.261 240 K C 0.921 177.588 176.600 0.111 0.000 0.987 240 K CA -0.071 56.254 56.287 0.062 0.000 0.916 240 K CB 0.247 32.784 32.500 0.062 0.000 1.039 240 K HN 0.554 nan 8.250 nan 0.000 0.455 241 E N 0.084 120.354 120.200 0.117 0.000 2.216 241 E HA -0.122 4.230 4.350 0.002 0.000 0.192 241 E C 0.276 177.019 176.600 0.240 0.000 0.988 241 E CA 1.344 57.843 56.400 0.166 0.000 0.834 241 E CB 0.284 30.061 29.700 0.128 0.000 0.772 241 E HN 0.803 nan 8.360 nan 0.000 0.479 242 D N -0.700 119.821 120.400 0.201 0.000 2.325 242 D HA 0.005 4.646 4.640 0.002 0.000 0.225 242 D C 1.067 177.599 176.300 0.387 0.000 1.096 242 D CA 0.089 54.226 54.000 0.229 0.000 0.844 242 D CB 0.280 41.146 40.800 0.109 0.000 0.925 242 D HN 0.023 nan 8.370 nan 0.000 0.513 243 K N -0.623 119.989 120.400 0.353 0.000 2.313 243 K HA 0.151 4.473 4.320 0.002 0.000 0.197 243 K C -0.133 176.613 176.600 0.243 0.000 1.061 243 K CA 0.555 57.015 56.287 0.289 0.000 0.980 243 K CB 0.780 33.374 32.500 0.157 0.000 0.888 243 K HN -0.030 nan 8.250 nan 0.000 0.502 244 T N 1.939 116.663 114.554 0.284 0.000 2.965 244 T HA 0.429 4.780 4.350 0.002 0.000 0.306 244 T C -1.036 173.887 174.700 0.372 0.000 0.991 244 T CA -0.696 61.493 62.100 0.148 0.000 1.001 244 T CB 0.464 69.374 68.868 0.071 0.000 0.984 244 T HN 0.050 nan 8.240 nan 0.000 0.446 245 F N 1.206 121.325 119.950 0.281 0.000 2.692 245 F HA 0.941 5.469 4.527 0.001 0.000 0.320 245 F C -1.738 173.988 175.800 -0.123 0.000 1.123 245 F CA -1.892 56.158 58.000 0.083 0.000 0.961 245 F CB 1.340 40.372 39.000 0.052 0.000 1.383 245 F HN 0.381 nan 8.300 nan 0.000 0.483 246 F N 0.429 120.031 119.950 -0.580 0.000 2.596 246 F HA 0.834 5.362 4.527 0.002 0.000 0.311 246 F C -0.730 174.563 175.800 -0.846 0.000 1.116 246 F CA -1.165 56.330 58.000 -0.840 0.000 0.957 246 F CB 1.850 39.929 39.000 -1.536 0.000 1.250 246 F HN 0.969 nan 8.300 nan 0.000 0.444 247 G N 2.092 110.137 108.800 -1.257 0.000 2.708 247 G HA2 0.939 4.900 3.960 0.002 0.000 0.289 247 G HA3 0.939 4.900 3.960 0.002 0.000 0.289 247 G C -2.268 172.008 174.900 -1.041 0.000 1.416 247 G CA -0.476 43.862 45.100 -1.270 0.000 0.829 247 G HN 1.450 nan 8.290 nan 0.000 0.480 248 A N -0.684 121.879 122.820 -0.427 0.000 2.583 248 A HA 0.791 5.113 4.320 0.002 0.000 0.298 248 A C -1.462 176.214 177.584 0.154 0.000 1.055 248 A CA -0.593 51.317 52.037 -0.211 0.000 0.714 248 A CB 0.612 19.409 19.000 -0.338 0.000 1.277 248 A HN 2.143 nan 8.150 nan 0.000 0.406 249 F N 1.060 121.207 119.950 0.328 0.000 2.615 249 F HA 0.691 5.219 4.527 0.002 0.000 0.312 249 F C -0.860 175.080 175.800 0.233 0.000 1.119 249 F CA -1.266 56.915 58.000 0.301 0.000 0.979 249 F CB 1.161 40.310 39.000 0.248 0.000 1.266 249 F HN 0.566 nan 8.300 nan 0.000 0.444 250 L N 4.582 125.951 121.223 0.244 0.000 2.485 250 L HA 0.342 4.683 4.340 0.002 0.000 0.275 250 L C -0.508 176.404 176.870 0.070 0.000 1.207 250 L CA 0.272 54.969 54.840 -0.239 0.000 0.855 250 L CB 0.866 42.759 42.059 -0.277 0.000 1.114 250 L HN 0.839 nan 8.230 nan 0.000 0.485 251 L N 0.000 121.212 121.223 -0.019 0.000 2.949 251 L HA 0.000 4.341 4.340 0.002 0.000 0.249 251 L CA 0.000 54.896 54.840 0.093 0.000 0.813 251 L CB 0.000 42.116 42.059 0.096 0.000 0.961 251 L HN 0.000 nan 8.230 nan 0.000 0.502