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 3kmd_1_B DATA FIRST_RESID 92 DATA SEQUENCE PLSSSVPSQK TYQGSYGFRL GFLHSGTAKS VTCTYSPALN KMFCQLAKTC DATA SEQUENCE PVQLWVDSTP PPGTRVRAMA IYKQSQHMTE VVRRCPHHER CSDSDGLAPP DATA SEQUENCE QHLIRVEGNL RVEYLDDRNT FRHSVVVPYE PPEVGSDCTT IHYNYMCNSS DATA SEQUENCE CMGGMNRRPI LTIITLEDSS GNLLGRNSFE VRVCACPGRD RRTEEENLRK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P C 0.000 177.343 177.300 0.072 0.000 1.155 92 P CA 0.000 63.110 63.100 0.017 0.000 0.800 92 P CB 0.000 31.673 31.700 -0.045 0.000 0.726 93 L N -0.068 121.220 121.223 0.109 0.000 2.344 93 L HA 0.734 5.076 4.340 0.002 0.000 0.272 93 L C 0.450 177.460 176.870 0.233 0.000 1.035 93 L CA -0.729 54.194 54.840 0.139 0.000 0.807 93 L CB 1.661 43.782 42.059 0.102 0.000 1.237 93 L HN 0.414 nan 8.230 nan 0.000 0.442 94 S N -0.242 115.551 115.700 0.154 0.000 2.616 94 S HA 0.228 4.700 4.470 0.002 0.000 0.277 94 S C 0.948 175.550 174.600 0.004 0.000 1.234 94 S CA -0.612 57.635 58.200 0.079 0.000 1.028 94 S CB 1.475 64.684 63.200 0.016 0.000 0.988 94 S HN 0.630 nan 8.310 nan 0.000 0.522 95 S N 2.017 117.652 115.700 -0.108 0.000 2.481 95 S HA 0.087 4.558 4.470 0.002 0.000 0.231 95 S C 0.692 175.254 174.600 -0.063 0.000 0.996 95 S CA 0.392 58.542 58.200 -0.083 0.000 0.942 95 S CB -0.283 62.830 63.200 -0.145 0.000 0.768 95 S HN 0.855 nan 8.310 nan 0.000 0.520 96 S N -0.176 115.482 115.700 -0.070 0.000 2.697 96 S HA 0.756 5.228 4.470 0.002 0.000 0.289 96 S C -1.070 173.512 174.600 -0.029 0.000 1.149 96 S CA -0.876 57.294 58.200 -0.049 0.000 0.850 96 S CB 1.776 64.938 63.200 -0.063 0.000 1.151 96 S HN -0.066 nan 8.310 nan 0.000 0.491 97 V N 2.082 121.983 119.914 -0.021 0.000 2.531 97 V HA 0.515 4.636 4.120 0.002 0.000 0.301 97 V C -2.529 173.555 176.094 -0.016 0.000 1.034 97 V CA -1.571 60.723 62.300 -0.011 0.000 0.865 97 V CB 1.152 32.975 31.823 0.001 0.000 0.995 97 V HN 0.886 nan 8.190 nan 0.000 0.424 98 P HA 0.161 nan 4.420 nan 0.000 0.268 98 P C 0.010 177.305 177.300 -0.008 0.000 1.204 98 P CA 0.188 63.279 63.100 -0.015 0.000 0.768 98 P CB 0.543 32.234 31.700 -0.016 0.000 0.842 99 S N 1.567 117.264 115.700 -0.006 0.000 2.568 99 S HA -0.008 4.464 4.470 0.002 0.000 0.282 99 S C 0.886 175.494 174.600 0.013 0.000 1.338 99 S CA -0.025 58.175 58.200 -0.000 0.000 1.045 99 S CB 0.167 63.362 63.200 -0.008 0.000 0.873 99 S HN 0.610 nan 8.310 nan 0.000 0.516 100 Q N 2.223 122.034 119.800 0.019 0.000 2.189 100 Q HA 0.329 4.670 4.340 0.002 0.000 0.223 100 Q C -0.120 175.911 176.000 0.052 0.000 0.828 100 Q CA -0.451 55.370 55.803 0.029 0.000 0.967 100 Q CB -0.018 28.729 28.738 0.015 0.000 1.139 100 Q HN 0.539 nan 8.270 nan 0.000 0.497 101 K N 2.510 122.940 120.400 0.050 0.000 2.472 101 K HA 0.066 4.387 4.320 0.002 0.000 0.280 101 K C -0.579 176.091 176.600 0.117 0.000 1.028 101 K CA 0.317 56.644 56.287 0.067 0.000 1.045 101 K CB 0.573 33.099 32.500 0.043 0.000 0.902 101 K HN 0.105 nan 8.250 nan 0.000 0.478 102 T N 3.848 118.474 114.554 0.120 0.000 2.908 102 T HA -0.049 4.302 4.350 0.002 0.000 0.301 102 T C -0.635 174.203 174.700 0.229 0.000 1.019 102 T CA 0.488 62.677 62.100 0.150 0.000 1.152 102 T CB -0.035 68.896 68.868 0.104 0.000 0.966 102 T HN 0.477 nan 8.240 nan 0.000 0.540 103 Y N 2.470 122.826 120.300 0.094 0.000 2.359 103 Y HA 0.220 4.771 4.550 0.002 0.000 0.336 103 Y C 1.022 177.009 175.900 0.145 0.000 1.098 103 Y CA -0.692 57.466 58.100 0.097 0.000 1.272 103 Y CB 0.805 39.318 38.460 0.089 0.000 1.112 103 Y HN 0.644 nan 8.280 nan 0.000 0.481 104 Q N 4.085 123.789 119.800 -0.160 0.000 2.230 104 Q HA 0.149 4.490 4.340 0.002 0.000 0.202 104 Q C 1.317 177.113 176.000 -0.339 0.000 0.963 104 Q CA 0.899 56.619 55.803 -0.139 0.000 0.866 104 Q CB 0.157 28.852 28.738 -0.071 0.000 0.931 104 Q HN 0.997 nan 8.270 nan 0.000 0.452 105 G N 0.625 108.901 108.800 -0.874 0.000 2.692 105 G HA2 -0.337 3.625 3.960 0.002 0.000 0.248 105 G HA3 -0.337 3.625 3.960 0.002 0.000 0.248 105 G C 0.526 175.211 174.900 -0.359 0.000 1.340 105 G CA 0.004 44.566 45.100 -0.897 0.000 0.896 105 G HN 0.267 nan 8.290 nan 0.000 0.570 106 S N -0.823 114.678 115.700 -0.331 0.000 2.419 106 S HA -0.055 4.416 4.470 0.002 0.000 0.233 106 S C 1.686 175.994 174.600 -0.487 0.000 1.016 106 S CA 2.312 60.249 58.200 -0.439 0.000 0.974 106 S CB -0.219 62.588 63.200 -0.655 0.000 0.786 106 S HN 0.510 nan 8.310 nan 0.000 0.492 107 Y N 0.810 121.063 120.300 -0.078 0.000 2.457 107 Y HA 0.369 4.921 4.550 0.002 0.000 0.263 107 Y C 1.590 177.491 175.900 0.002 0.000 1.164 107 Y CA -0.373 57.699 58.100 -0.047 0.000 1.274 107 Y CB -0.400 38.005 38.460 -0.092 0.000 1.097 107 Y HN 0.249 nan 8.280 nan 0.000 0.523 108 G N 1.188 110.032 108.800 0.073 0.000 2.314 108 G HA2 -0.345 3.617 3.960 0.002 0.000 0.292 108 G HA3 -0.345 3.617 3.960 0.002 0.000 0.292 108 G C -0.235 174.759 174.900 0.156 0.000 1.059 108 G CA -0.209 44.935 45.100 0.073 0.000 0.982 108 G HN 0.306 nan 8.290 nan 0.000 0.505 109 F N 1.297 121.245 119.950 -0.002 0.000 2.472 109 F HA 0.696 5.224 4.527 0.002 0.000 0.364 109 F C 0.708 176.534 175.800 0.043 0.000 1.090 109 F CA -0.827 57.188 58.000 0.025 0.000 1.188 109 F CB 0.491 39.487 39.000 -0.006 0.000 1.105 109 F HN 0.318 nan 8.300 nan 0.000 0.536 110 R N 5.028 125.311 120.500 -0.361 0.000 2.837 110 R HA 0.656 4.997 4.340 0.002 0.000 0.271 110 R C -1.340 174.691 176.300 -0.447 0.000 0.993 110 R CA -1.028 54.830 56.100 -0.403 0.000 0.931 110 R CB 1.987 32.180 30.300 -0.178 0.000 1.206 110 R HN 0.626 nan 8.270 nan 0.000 0.474 111 L N 0.333 121.336 121.223 -0.368 0.000 2.344 111 L HA 0.749 5.091 4.340 0.002 0.000 0.272 111 L C 0.473 177.117 176.870 -0.376 0.000 1.035 111 L CA -0.735 53.898 54.840 -0.344 0.000 0.807 111 L CB 1.884 43.727 42.059 -0.360 0.000 1.237 111 L HN 0.745 nan 8.230 nan 0.000 0.442 112 G N 0.768 109.294 108.800 -0.457 0.000 2.574 112 G HA2 0.781 4.742 3.960 0.002 0.000 0.299 112 G HA3 0.781 4.742 3.960 0.002 0.000 0.299 112 G C -1.619 172.764 174.900 -0.861 0.000 1.298 112 G CA -0.356 44.480 45.100 -0.438 0.000 0.952 112 G HN 0.316 nan 8.290 nan 0.000 0.477 113 F N -0.661 119.105 119.950 -0.307 0.000 2.599 113 F HA 0.509 5.037 4.527 0.002 0.000 0.311 113 F C 0.405 176.069 175.800 -0.228 0.000 1.076 113 F CA -1.033 56.762 58.000 -0.343 0.000 0.937 113 F CB 1.797 40.365 39.000 -0.720 0.000 1.282 113 F HN 0.193 nan 8.300 nan 0.000 0.460 114 L N 1.263 122.495 121.223 0.015 0.000 2.476 114 L HA 0.136 4.478 4.340 0.002 0.000 0.264 114 L C 0.520 177.382 176.870 -0.015 0.000 1.224 114 L CA -0.096 54.690 54.840 -0.091 0.000 0.821 114 L CB 0.269 42.329 42.059 0.002 0.000 1.101 114 L HN 0.756 nan 8.230 nan 0.000 0.488 115 H N -1.237 117.905 119.070 0.120 0.000 2.538 115 H HA 0.106 4.663 4.556 0.002 0.000 0.286 115 H C 0.419 175.800 175.328 0.089 0.000 1.035 115 H CA -0.573 55.540 56.048 0.108 0.000 1.169 115 H CB 0.122 29.931 29.762 0.079 0.000 1.417 115 H HN 0.534 nan 8.280 nan 0.000 0.567 116 S N 1.117 116.923 115.700 0.175 0.000 2.599 116 S HA -0.008 4.463 4.470 0.002 0.000 0.303 116 S C 1.324 175.985 174.600 0.102 0.000 1.267 116 S CA 0.175 58.450 58.200 0.125 0.000 1.055 116 S CB 0.745 64.013 63.200 0.114 0.000 0.790 116 S HN 0.604 nan 8.310 nan 0.000 0.500 117 G N 1.258 110.099 108.800 0.068 0.000 2.494 117 G HA2 0.401 4.362 3.960 0.002 0.000 0.270 117 G HA3 0.401 4.362 3.960 0.002 0.000 0.270 117 G C 0.578 175.481 174.900 0.005 0.000 1.423 117 G CA -0.041 45.078 45.100 0.033 0.000 1.055 117 G HN 0.780 nan 8.290 nan 0.000 0.536 118 T N -2.573 111.967 114.554 -0.024 0.000 3.269 118 T HA 0.597 4.949 4.350 0.002 0.000 0.269 118 T C 0.744 175.418 174.700 -0.043 0.000 0.993 118 T CA 0.353 62.417 62.100 -0.059 0.000 0.909 118 T CB 0.071 68.879 68.868 -0.100 0.000 1.115 118 T HN 0.898 nan 8.240 nan 0.000 0.543 119 A N 1.966 124.776 122.820 -0.016 0.000 2.587 119 A HA 0.234 4.555 4.320 0.002 0.000 0.235 119 A C 1.829 179.405 177.584 -0.013 0.000 1.044 119 A CA 0.348 52.380 52.037 -0.008 0.000 0.754 119 A CB 0.146 19.150 19.000 0.008 0.000 0.968 119 A HN 0.608 nan 8.150 nan 0.000 0.509 120 K N 2.079 122.471 120.400 -0.013 0.000 2.049 120 K HA -0.239 4.082 4.320 0.002 0.000 0.219 120 K C 1.163 177.763 176.600 -0.000 0.000 1.056 120 K CA 2.814 59.093 56.287 -0.013 0.000 0.946 120 K CB -0.305 32.192 32.500 -0.005 0.000 0.723 120 K HN 1.007 nan 8.250 nan 0.000 0.453 121 S N 0.015 115.723 115.700 0.013 0.000 2.592 121 S HA 0.255 4.726 4.470 0.002 0.000 0.243 121 S C -0.156 174.466 174.600 0.037 0.000 1.160 121 S CA -0.604 57.613 58.200 0.028 0.000 1.145 121 S CB 0.147 63.366 63.200 0.031 0.000 0.909 121 S HN 0.220 nan 8.310 nan 0.000 0.487 122 V N 3.003 122.938 119.914 0.035 0.000 2.788 122 V HA 0.126 4.247 4.120 0.002 0.000 0.307 122 V C 1.781 177.916 176.094 0.069 0.000 1.069 122 V CA 1.286 63.615 62.300 0.049 0.000 1.173 122 V CB 0.809 32.659 31.823 0.045 0.000 0.925 122 V HN 0.826 nan 8.190 nan 0.000 0.492 123 T N 2.601 117.202 114.554 0.079 0.000 2.904 123 T HA -0.008 4.343 4.350 0.002 0.000 0.267 123 T C 0.630 175.403 174.700 0.122 0.000 1.059 123 T CA 0.848 63.005 62.100 0.094 0.000 1.137 123 T CB -0.235 68.687 68.868 0.091 0.000 0.879 123 T HN 0.863 nan 8.240 nan 0.000 0.467 124 C N 1.274 120.652 119.300 0.129 0.000 2.832 124 C HA 0.696 5.157 4.460 0.002 0.000 0.383 124 C C -0.788 174.297 174.990 0.158 0.000 1.046 124 C CA -0.333 58.781 59.018 0.159 0.000 1.242 124 C CB 0.725 28.572 27.740 0.179 0.000 1.693 124 C HN 0.566 nan 8.230 nan 0.000 0.497 125 T N 4.379 119.042 114.554 0.182 0.000 2.952 125 T HA 0.596 4.947 4.350 0.002 0.000 0.305 125 T C -1.739 173.100 174.700 0.231 0.000 1.064 125 T CA -0.199 62.004 62.100 0.172 0.000 1.008 125 T CB 1.257 70.178 68.868 0.090 0.000 1.078 125 T HN 0.739 nan 8.240 nan 0.000 0.459 126 Y N 3.131 123.462 120.300 0.051 0.000 2.387 126 Y HA 0.673 5.224 4.550 0.002 0.000 0.336 126 Y C -0.142 175.750 175.900 -0.013 0.000 1.067 126 Y CA -0.687 57.380 58.100 -0.055 0.000 1.114 126 Y CB 1.806 40.118 38.460 -0.246 0.000 1.208 126 Y HN 0.538 nan 8.280 nan 0.000 0.458 127 S N 7.797 123.034 115.700 -0.770 0.000 2.461 127 S HA 0.381 4.852 4.470 0.002 0.000 0.322 127 S C -2.128 171.929 174.600 -0.906 0.000 1.063 127 S CA -1.790 56.074 58.200 -0.561 0.000 1.120 127 S CB 0.931 64.037 63.200 -0.157 0.000 0.968 127 S HN 0.644 nan 8.310 nan 0.000 0.467 128 P HA -0.012 nan 4.420 nan 0.000 0.218 128 P C 1.331 178.544 177.300 -0.145 0.000 1.149 128 P CA 1.037 64.010 63.100 -0.211 0.000 0.817 128 P CB 0.093 31.806 31.700 0.023 0.000 0.785 129 A N -0.637 122.103 122.820 -0.134 0.000 1.933 129 A HA -0.114 4.207 4.320 0.002 0.000 0.218 129 A C 2.012 179.554 177.584 -0.070 0.000 1.175 129 A CA 1.447 53.439 52.037 -0.075 0.000 0.628 129 A CB -1.450 17.514 19.000 -0.061 0.000 0.814 129 A HN 0.172 nan 8.150 nan 0.000 0.444 130 L N -1.474 119.684 121.223 -0.108 0.000 2.616 130 L HA 0.133 4.474 4.340 0.002 0.000 0.229 130 L C 0.680 177.495 176.870 -0.091 0.000 1.110 130 L CA 0.183 54.982 54.840 -0.067 0.000 0.884 130 L CB -0.242 41.812 42.059 -0.009 0.000 1.115 130 L HN 0.475 nan 8.230 nan 0.000 0.481 131 N N 2.089 120.691 118.700 -0.164 0.000 2.699 131 N HA -0.267 4.474 4.740 0.002 0.000 0.256 131 N C -0.222 175.244 175.510 -0.074 0.000 0.993 131 N CA 0.816 53.814 53.050 -0.088 0.000 0.759 131 N CB -0.657 37.886 38.487 0.094 0.000 0.906 131 N HN 0.440 nan 8.380 nan 0.000 0.541 132 K N 0.868 121.087 120.400 -0.301 0.000 2.507 132 K HA 0.344 4.666 4.320 0.002 0.000 0.251 132 K C -0.476 175.992 176.600 -0.220 0.000 0.943 132 K CA -0.784 55.383 56.287 -0.201 0.000 0.794 132 K CB 0.867 33.216 32.500 -0.251 0.000 1.188 132 K HN 0.315 nan 8.250 nan 0.000 0.428 133 M N 4.806 124.360 119.600 -0.077 0.000 2.216 133 M HA 0.392 4.873 4.480 0.002 0.000 0.356 133 M C -1.628 174.549 176.300 -0.206 0.000 1.205 133 M CA -0.266 55.033 55.300 -0.002 0.000 1.122 133 M CB 0.450 33.112 32.600 0.102 0.000 1.571 133 M HN 0.532 nan 8.290 nan 0.000 0.464 134 F N 5.097 125.040 119.950 -0.013 0.000 2.449 134 F HA 0.585 5.114 4.527 0.002 0.000 0.342 134 F C -0.025 175.782 175.800 0.012 0.000 1.127 134 F CA -0.532 57.457 58.000 -0.018 0.000 0.975 134 F CB 1.419 40.406 39.000 -0.023 0.000 1.146 134 F HN 0.825 nan 8.300 nan 0.000 0.444 135 C N 1.027 120.406 119.300 0.131 0.000 3.241 135 C HA 0.700 5.161 4.460 0.002 0.000 0.312 135 C C -0.903 174.151 174.990 0.106 0.000 1.350 135 C CA -1.063 58.031 59.018 0.126 0.000 1.415 135 C CB 1.371 29.188 27.740 0.129 0.000 1.770 135 C HN 0.830 nan 8.230 nan 0.000 0.466 136 Q N 0.675 120.545 119.800 0.117 0.000 2.221 136 Q HA 0.493 4.834 4.340 0.002 0.000 0.242 136 Q C -0.375 175.691 176.000 0.110 0.000 0.940 136 Q CA -0.567 55.297 55.803 0.101 0.000 0.896 136 Q CB 1.619 30.412 28.738 0.091 0.000 1.226 136 Q HN 0.767 nan 8.270 nan 0.000 0.463 137 L N 1.575 122.848 121.223 0.084 0.000 2.559 137 L HA 0.020 4.362 4.340 0.002 0.000 0.274 137 L C 0.448 177.360 176.870 0.070 0.000 1.205 137 L CA 0.956 55.836 54.840 0.067 0.000 0.907 137 L CB 0.088 42.148 42.059 0.001 0.000 1.153 137 L HN 1.022 nan 8.230 nan 0.000 0.490 138 A N 2.630 125.504 122.820 0.089 0.000 3.396 138 A HA -0.190 4.132 4.320 0.002 0.000 0.267 138 A C 0.524 178.166 177.584 0.097 0.000 1.139 138 A CA 1.182 53.266 52.037 0.078 0.000 1.115 138 A CB -1.649 17.374 19.000 0.038 0.000 1.133 138 A HN 0.628 nan 8.150 nan 0.000 0.920 139 K N 1.059 121.533 120.400 0.124 0.000 2.098 139 K HA 0.487 4.808 4.320 0.002 0.000 0.257 139 K C 0.332 177.030 176.600 0.163 0.000 0.999 139 K CA 0.037 56.399 56.287 0.124 0.000 0.924 139 K CB 0.216 32.789 32.500 0.121 0.000 1.028 139 K HN 0.357 nan 8.250 nan 0.000 0.466 140 T N 1.389 116.030 114.554 0.145 0.000 2.853 140 T HA 0.074 4.425 4.350 0.002 0.000 0.298 140 T C -0.001 174.839 174.700 0.234 0.000 0.978 140 T CA -0.003 62.205 62.100 0.181 0.000 1.152 140 T CB -0.261 68.693 68.868 0.143 0.000 0.914 140 T HN 0.403 nan 8.240 nan 0.000 0.539 141 C N 7.432 126.907 119.300 0.291 0.000 2.335 141 C HA 0.402 4.863 4.460 0.002 0.000 0.318 141 C C -2.336 172.805 174.990 0.253 0.000 1.150 141 C CA -1.874 57.333 59.018 0.316 0.000 1.466 141 C CB 0.100 28.122 27.740 0.469 0.000 2.024 141 C HN 0.622 nan 8.230 nan 0.000 0.429 142 P HA 0.331 nan 4.420 nan 0.000 0.281 142 P C -0.654 176.609 177.300 -0.062 0.000 1.252 142 P CA 0.088 63.137 63.100 -0.085 0.000 0.778 142 P CB 0.819 32.483 31.700 -0.060 0.000 0.895 143 V N 4.735 124.568 119.914 -0.134 0.000 2.487 143 V HA 0.261 4.382 4.120 0.002 0.000 0.298 143 V C 0.099 176.042 176.094 -0.252 0.000 1.028 143 V CA -0.585 61.586 62.300 -0.216 0.000 0.860 143 V CB 1.559 33.416 31.823 0.057 0.000 0.991 143 V HN 0.450 nan 8.190 nan 0.000 0.427 144 Q N 4.413 124.012 119.800 -0.335 0.000 2.256 144 Q HA 0.612 4.954 4.340 0.002 0.000 0.254 144 Q C -1.066 174.895 176.000 -0.065 0.000 0.916 144 Q CA -0.360 55.333 55.803 -0.183 0.000 0.932 144 Q CB 1.827 30.547 28.738 -0.030 0.000 1.207 144 Q HN 0.603 nan 8.270 nan 0.000 0.426 145 L N 2.490 123.698 121.223 -0.026 0.000 2.265 145 L HA 0.450 4.791 4.340 0.002 0.000 0.289 145 L C -0.977 175.939 176.870 0.077 0.000 1.033 145 L CA -0.636 54.311 54.840 0.178 0.000 0.814 145 L CB 0.413 42.688 42.059 0.360 0.000 1.203 145 L HN 0.505 nan 8.230 nan 0.000 0.423 146 W N 3.750 125.070 121.300 0.033 0.000 2.573 146 W HA 0.656 5.317 4.660 0.002 0.000 0.326 146 W C -0.400 176.190 176.519 0.119 0.000 1.049 146 W CA -0.684 56.685 57.345 0.040 0.000 1.220 146 W CB 1.953 31.385 29.460 -0.046 0.000 1.373 146 W HN 0.218 nan 8.180 nan 0.000 0.507 147 V N -0.585 119.516 119.914 0.311 0.000 2.925 147 V HA 0.485 4.606 4.120 0.002 0.000 0.311 147 V C 0.032 176.249 176.094 0.205 0.000 1.104 147 V CA -0.843 61.608 62.300 0.251 0.000 0.954 147 V CB 2.375 34.298 31.823 0.167 0.000 1.022 147 V HN 0.530 nan 8.190 nan 0.000 0.427 148 D N 1.801 122.305 120.400 0.174 0.000 2.162 148 D HA 0.069 4.710 4.640 0.002 0.000 0.203 148 D C 1.008 177.382 176.300 0.125 0.000 0.967 148 D CA 1.859 55.940 54.000 0.133 0.000 0.840 148 D CB 0.376 41.231 40.800 0.092 0.000 0.972 148 D HN 0.909 nan 8.370 nan 0.000 0.482 149 S N -1.403 114.392 115.700 0.158 0.000 2.588 149 S HA 0.458 4.929 4.470 0.002 0.000 0.275 149 S C -0.467 174.234 174.600 0.168 0.000 1.130 149 S CA -0.899 57.398 58.200 0.162 0.000 0.855 149 S CB 2.112 65.412 63.200 0.166 0.000 1.116 149 S HN -0.163 nan 8.310 nan 0.000 0.472 150 T N 3.988 118.601 114.554 0.098 0.000 2.779 150 T HA 0.433 4.784 4.350 0.002 0.000 0.296 150 T C -2.375 172.215 174.700 -0.183 0.000 0.938 150 T CA -0.447 61.654 62.100 0.002 0.000 1.119 150 T CB 0.119 69.019 68.868 0.053 0.000 0.891 150 T HN 0.469 nan 8.240 nan 0.000 0.526 151 P HA 0.280 nan 4.420 nan 0.000 0.272 151 P C -2.476 174.587 177.300 -0.395 0.000 1.230 151 P CA -1.508 60.995 63.100 -0.996 0.000 0.788 151 P CB -0.400 30.616 31.700 -1.141 0.000 0.949 152 P HA 0.130 nan 4.420 nan 0.000 0.269 152 P C -2.261 174.997 177.300 -0.070 0.000 1.215 152 P CA -1.105 61.934 63.100 -0.101 0.000 0.780 152 P CB -1.138 30.531 31.700 -0.052 0.000 0.898 153 P HA -0.020 nan 4.420 nan 0.000 0.264 153 P C 0.846 178.135 177.300 -0.019 0.000 1.183 153 P CA 1.039 64.133 63.100 -0.011 0.000 0.763 153 P CB 0.144 31.838 31.700 -0.010 0.000 0.807 154 G N 1.668 110.461 108.800 -0.013 0.000 2.213 154 G HA2 -0.197 3.764 3.960 0.002 0.000 0.226 154 G HA3 -0.197 3.764 3.960 0.002 0.000 0.226 154 G C 0.303 175.187 174.900 -0.027 0.000 0.992 154 G CA -0.009 45.080 45.100 -0.018 0.000 0.632 154 G HN 0.638 nan 8.290 nan 0.000 0.511 155 T N 2.737 117.266 114.554 -0.040 0.000 2.928 155 T HA 0.485 4.837 4.350 0.002 0.000 0.305 155 T C 0.679 175.365 174.700 -0.022 0.000 1.035 155 T CA 0.351 62.403 62.100 -0.081 0.000 1.145 155 T CB 0.710 69.455 68.868 -0.204 0.000 0.963 155 T HN 0.445 nan 8.240 nan 0.000 0.545 156 R N 1.478 121.949 120.500 -0.049 0.000 2.854 156 R HA 0.697 5.038 4.340 0.002 0.000 0.271 156 R C -1.277 175.001 176.300 -0.037 0.000 0.996 156 R CA -0.955 55.133 56.100 -0.020 0.000 0.961 156 R CB 1.847 32.133 30.300 -0.023 0.000 1.182 156 R HN 0.333 nan 8.270 nan 0.000 0.479 157 V N 2.029 121.945 119.914 0.004 0.000 2.409 157 V HA 0.435 4.556 4.120 0.002 0.000 0.291 157 V C -0.095 176.032 176.094 0.055 0.000 1.020 157 V CA -0.779 61.535 62.300 0.023 0.000 0.848 157 V CB 1.509 33.387 31.823 0.091 0.000 0.990 157 V HN 0.614 nan 8.190 nan 0.000 0.430 158 R N 3.296 123.830 120.500 0.057 0.000 2.589 158 R HA 0.853 5.194 4.340 0.002 0.000 0.293 158 R C -0.683 175.672 176.300 0.093 0.000 0.963 158 R CA -0.387 55.752 56.100 0.065 0.000 0.905 158 R CB 1.870 32.190 30.300 0.033 0.000 1.144 158 R HN 0.811 nan 8.270 nan 0.000 0.459 159 A N 4.829 127.695 122.820 0.077 0.000 2.355 159 A HA 0.630 4.952 4.320 0.002 0.000 0.317 159 A C -1.089 176.479 177.584 -0.027 0.000 1.094 159 A CA -0.777 51.249 52.037 -0.019 0.000 0.764 159 A CB 1.536 20.420 19.000 -0.194 0.000 1.230 159 A HN 0.804 nan 8.150 nan 0.000 0.448 160 M N 2.503 122.066 119.600 -0.061 0.000 2.378 160 M HA 0.678 5.159 4.480 0.002 0.000 0.289 160 M C -0.985 175.257 176.300 -0.098 0.000 1.136 160 M CA -0.473 54.798 55.300 -0.048 0.000 0.917 160 M CB 1.980 34.565 32.600 -0.024 0.000 1.669 160 M HN 0.943 nan 8.290 nan 0.000 0.461 161 A N 4.938 127.698 122.820 -0.100 0.000 2.306 161 A HA 0.860 5.181 4.320 0.002 0.000 0.314 161 A C -0.813 176.660 177.584 -0.185 0.000 1.164 161 A CA -0.740 51.210 52.037 -0.145 0.000 0.822 161 A CB 0.497 19.421 19.000 -0.128 0.000 1.130 161 A HN 0.931 nan 8.150 nan 0.000 0.496 162 I N -1.929 118.521 120.570 -0.199 0.000 2.865 162 I HA 0.623 4.795 4.170 0.002 0.000 0.302 162 I C -1.276 174.706 176.117 -0.224 0.000 1.140 162 I CA -1.153 60.029 61.300 -0.197 0.000 1.021 162 I CB 1.508 39.463 38.000 -0.076 0.000 1.233 162 I HN 0.553 nan 8.210 nan 0.000 0.427 163 Y N 2.790 123.086 120.300 -0.006 0.000 2.610 163 Y HA 0.105 4.655 4.550 0.000 0.000 0.332 163 Y C 1.525 177.436 175.900 0.017 0.000 1.201 163 Y CA 0.153 58.260 58.100 0.012 0.000 1.465 163 Y CB 0.654 39.150 38.460 0.059 0.000 1.283 163 Y HN 0.650 nan 8.280 nan 0.000 0.563 164 K N 1.715 122.218 120.400 0.172 0.000 2.076 164 K HA -0.080 4.242 4.320 0.002 0.000 0.204 164 K C -0.126 176.534 176.600 0.099 0.000 1.051 164 K CA 0.678 57.019 56.287 0.090 0.000 0.949 164 K CB 0.121 32.651 32.500 0.050 0.000 0.726 164 K HN 0.746 nan 8.250 nan 0.000 0.443 165 Q N 1.059 120.943 119.800 0.140 0.000 2.311 165 Q HA -0.023 4.319 4.340 0.002 0.000 0.272 165 Q C 1.099 177.127 176.000 0.047 0.000 1.012 165 Q CA 0.039 55.895 55.803 0.089 0.000 0.891 165 Q CB 1.376 30.191 28.738 0.128 0.000 1.201 165 Q HN 0.332 nan 8.270 nan 0.000 0.391 166 S N 2.146 117.844 115.700 -0.003 0.000 2.387 166 S HA -0.276 4.195 4.470 0.002 0.000 0.230 166 S C 1.625 176.188 174.600 -0.061 0.000 1.035 166 S CA 1.499 59.688 58.200 -0.017 0.000 1.014 166 S CB -0.145 63.041 63.200 -0.023 0.000 0.836 166 S HN 0.800 nan 8.310 nan 0.000 0.466 167 Q N 0.820 120.520 119.800 -0.167 0.000 2.369 167 Q HA -0.115 4.226 4.340 0.002 0.000 0.206 167 Q C 0.956 176.782 176.000 -0.289 0.000 0.963 167 Q CA 1.293 56.942 55.803 -0.257 0.000 0.894 167 Q CB -0.674 27.851 28.738 -0.354 0.000 0.965 167 Q HN 0.755 nan 8.270 nan 0.000 0.475 168 H N -0.325 118.729 119.070 -0.026 0.000 2.586 168 H HA 0.300 4.858 4.556 0.002 0.000 0.273 168 H C 1.682 177.062 175.328 0.088 0.000 0.997 168 H CA 0.023 56.039 56.048 -0.054 0.000 1.177 168 H CB 0.228 29.850 29.762 -0.233 0.000 1.471 168 H HN 0.223 nan 8.280 nan 0.000 0.538 169 M N 0.654 120.354 119.600 0.166 0.000 2.202 169 M HA -0.131 4.350 4.480 0.002 0.000 0.262 169 M C 2.092 178.471 176.300 0.130 0.000 1.063 169 M CA 2.070 57.461 55.300 0.153 0.000 1.097 169 M CB -0.252 32.394 32.600 0.076 0.000 1.382 169 M HN 0.215 nan 8.290 nan 0.000 0.413 170 T N -2.725 111.891 114.554 0.103 0.000 3.088 170 T HA -0.004 4.347 4.350 0.002 0.000 0.259 170 T C 0.571 175.340 174.700 0.115 0.000 1.122 170 T CA 0.071 62.221 62.100 0.083 0.000 1.095 170 T CB -0.269 68.632 68.868 0.055 0.000 0.930 170 T HN 0.395 nan 8.240 nan 0.000 0.508 171 E N 1.788 122.094 120.200 0.176 0.000 2.223 171 E HA 0.318 4.669 4.350 0.002 0.000 0.282 171 E C -0.642 176.090 176.600 0.220 0.000 1.046 171 E CA -0.578 55.940 56.400 0.197 0.000 0.857 171 E CB 0.879 30.692 29.700 0.188 0.000 1.055 171 E HN 0.101 nan 8.360 nan 0.000 0.409 172 V N 5.174 125.153 119.914 0.108 0.000 2.540 172 V HA -0.053 4.068 4.120 0.002 0.000 0.297 172 V C 0.239 176.313 176.094 -0.033 0.000 1.024 172 V CA -0.137 62.155 62.300 -0.013 0.000 1.105 172 V CB 0.897 32.668 31.823 -0.086 0.000 0.938 172 V HN 0.472 nan 8.190 nan 0.000 0.482 173 V N 7.771 127.565 119.914 -0.200 0.000 2.470 173 V HA 0.389 4.510 4.120 0.002 0.000 0.276 173 V C 0.493 176.477 176.094 -0.184 0.000 1.040 173 V CA -0.039 62.088 62.300 -0.287 0.000 1.008 173 V CB 0.187 31.725 31.823 -0.475 0.000 0.990 173 V HN 1.078 nan 8.190 nan 0.000 0.477 174 R N 3.926 124.394 120.500 -0.053 0.000 2.817 174 R HA 0.683 5.024 4.340 0.002 0.000 0.268 174 R C -0.702 175.651 176.300 0.088 0.000 1.027 174 R CA -1.211 54.901 56.100 0.021 0.000 0.928 174 R CB 1.714 32.027 30.300 0.021 0.000 1.228 174 R HN 0.412 nan 8.270 nan 0.000 0.469 175 R N 0.238 120.812 120.500 0.123 0.000 2.679 175 R HA 0.171 4.513 4.340 0.002 0.000 0.269 175 R C 0.413 176.791 176.300 0.129 0.000 1.076 175 R CA -0.090 56.088 56.100 0.130 0.000 1.160 175 R CB 0.398 30.774 30.300 0.128 0.000 1.054 175 R HN 0.799 nan 8.270 nan 0.000 0.507 176 C N 0.870 120.265 119.300 0.159 0.000 2.639 176 C HA 0.267 4.728 4.460 0.002 0.000 0.360 176 C C -1.238 173.814 174.990 0.104 0.000 1.351 176 C CA -1.572 57.526 59.018 0.133 0.000 2.408 176 C CB 0.476 28.309 27.740 0.155 0.000 2.517 176 C HN 0.588 nan 8.230 nan 0.000 0.696 177 P HA -0.122 nan 4.420 nan 0.000 0.217 177 P C 1.437 178.769 177.300 0.053 0.000 1.150 177 P CA 2.057 65.192 63.100 0.058 0.000 0.832 177 P CB -0.287 31.443 31.700 0.050 0.000 0.787 178 H N -0.845 118.196 119.070 -0.048 0.000 2.276 178 H HA -0.133 4.421 4.556 -0.002 0.000 0.301 178 H C 1.899 177.162 175.328 -0.109 0.000 1.073 178 H CA 1.993 57.970 56.048 -0.118 0.000 1.311 178 H CB -0.959 28.665 29.762 -0.230 0.000 1.379 178 H HN 0.202 nan 8.280 nan 0.000 0.494 179 H N -0.470 118.479 119.070 -0.202 0.000 2.421 179 H HA -0.074 4.485 4.556 0.005 0.000 0.298 179 H C 2.279 177.522 175.328 -0.140 0.000 1.087 179 H CA 1.118 57.025 56.048 -0.235 0.000 1.330 179 H CB 0.090 29.829 29.762 -0.038 0.000 1.388 179 H HN 0.579 nan 8.280 nan 0.000 0.526 180 E N 1.137 121.359 120.200 0.037 0.000 2.130 180 E HA -0.222 4.129 4.350 0.002 0.000 0.196 180 E C 1.891 178.478 176.600 -0.021 0.000 0.998 180 E CA 1.130 57.543 56.400 0.022 0.000 0.806 180 E CB 0.128 29.851 29.700 0.039 0.000 0.738 180 E HN 0.443 nan 8.360 nan 0.000 0.459 181 R N -0.067 120.397 120.500 -0.060 0.000 2.189 181 R HA 0.088 4.429 4.340 0.002 0.000 0.203 181 R C 1.304 177.556 176.300 -0.081 0.000 1.012 181 R CA 0.463 56.529 56.100 -0.057 0.000 1.015 181 R CB -0.095 30.183 30.300 -0.037 0.000 0.938 181 R HN 0.314 nan 8.270 nan 0.000 0.472 182 C N 0.192 119.400 119.300 -0.154 0.000 2.705 182 C HA 0.238 4.700 4.460 0.002 0.000 0.382 182 C C 0.875 175.832 174.990 -0.055 0.000 1.322 182 C CA -0.904 58.038 59.018 -0.127 0.000 2.290 182 C CB 0.874 28.489 27.740 -0.208 0.000 2.650 182 C HN 0.192 nan 8.230 nan 0.000 0.695 183 S N 1.898 117.581 115.700 -0.029 0.000 3.700 183 S HA 0.210 4.681 4.470 0.002 0.000 0.192 183 S C 0.301 174.893 174.600 -0.013 0.000 1.430 183 S CA -0.025 58.164 58.200 -0.019 0.000 0.999 183 S CB -0.454 62.740 63.200 -0.011 0.000 1.411 183 S HN 0.946 nan 8.310 nan 0.000 0.491 184 D N -0.411 119.980 120.400 -0.016 0.000 2.503 184 D HA 0.012 4.653 4.640 0.002 0.000 0.218 184 D C 0.416 176.701 176.300 -0.025 0.000 1.183 184 D CA -0.314 53.680 54.000 -0.010 0.000 0.827 184 D CB -0.378 40.424 40.800 0.004 0.000 1.034 184 D HN 0.322 nan 8.370 nan 0.000 0.510 185 S N 0.837 116.513 115.700 -0.040 0.000 2.558 185 S HA 0.078 4.549 4.470 0.002 0.000 0.288 185 S C 0.704 175.273 174.600 -0.051 0.000 1.318 185 S CA -0.165 57.997 58.200 -0.063 0.000 1.056 185 S CB 1.055 64.207 63.200 -0.079 0.000 0.853 185 S HN 0.243 nan 8.310 nan 0.000 0.505 186 D N 0.467 120.832 120.400 -0.059 0.000 2.319 186 D HA 0.206 4.848 4.640 0.002 0.000 0.230 186 D C 1.371 177.649 176.300 -0.037 0.000 1.094 186 D CA 0.310 54.288 54.000 -0.036 0.000 0.856 186 D CB -0.712 40.076 40.800 -0.021 0.000 0.915 186 D HN 1.031 nan 8.370 nan 0.000 0.517 187 G N 0.061 108.829 108.800 -0.054 0.000 2.225 187 G HA2 -0.316 3.645 3.960 0.002 0.000 0.254 187 G HA3 -0.316 3.645 3.960 0.002 0.000 0.254 187 G C 0.840 175.708 174.900 -0.053 0.000 0.988 187 G CA 0.478 45.550 45.100 -0.047 0.000 0.625 187 G HN 0.430 nan 8.290 nan 0.000 0.527 188 L N -0.009 121.176 121.223 -0.062 0.000 2.526 188 L HA 0.620 4.961 4.340 0.002 0.000 0.210 188 L C 1.764 178.514 176.870 -0.199 0.000 1.048 188 L CA 0.698 55.516 54.840 -0.037 0.000 0.852 188 L CB 0.047 42.147 42.059 0.069 0.000 1.128 188 L HN 0.388 nan 8.230 nan 0.000 0.482 189 A N 1.003 123.581 122.820 -0.403 0.000 2.328 189 A HA 0.534 4.855 4.320 0.002 0.000 0.284 189 A C -2.349 174.860 177.584 -0.626 0.000 1.160 189 A CA -1.228 50.205 52.037 -1.007 0.000 0.818 189 A CB -0.254 18.217 19.000 -0.882 0.000 1.087 189 A HN -0.072 nan 8.150 nan 0.000 0.504 190 P HA 0.169 nan 4.420 nan 0.000 0.269 190 P C -2.013 175.155 177.300 -0.221 0.000 1.209 190 P CA -1.040 61.844 63.100 -0.360 0.000 0.776 190 P CB 0.139 31.633 31.700 -0.344 0.000 0.876 191 P HA -0.146 nan 4.420 nan 0.000 0.220 191 P C 1.034 178.335 177.300 0.001 0.000 1.148 191 P CA 1.374 64.441 63.100 -0.055 0.000 0.803 191 P CB -0.158 31.520 31.700 -0.037 0.000 0.782 192 Q N -2.030 117.788 119.800 0.031 0.000 2.360 192 Q HA 0.008 4.349 4.340 0.002 0.000 0.202 192 Q C 0.277 176.349 176.000 0.119 0.000 0.915 192 Q CA 0.174 56.029 55.803 0.087 0.000 0.943 192 Q CB -0.492 28.312 28.738 0.111 0.000 1.064 192 Q HN 0.419 nan 8.270 nan 0.000 0.511 193 H N 1.284 120.297 119.070 -0.094 0.000 2.767 193 H HA 0.025 4.581 4.556 0.001 0.000 0.316 193 H C 0.818 176.184 175.328 0.064 0.000 1.059 193 H CA -0.292 55.752 56.048 -0.007 0.000 1.461 193 H CB 1.853 31.556 29.762 -0.098 0.000 1.475 193 H HN 0.124 nan 8.280 nan 0.000 0.531 194 L N 5.290 126.616 121.223 0.172 0.000 2.027 194 L HA -0.012 4.329 4.340 0.002 0.000 0.206 194 L C 0.586 177.510 176.870 0.091 0.000 1.074 194 L CA 1.719 56.633 54.840 0.123 0.000 0.745 194 L CB 0.091 42.212 42.059 0.103 0.000 0.898 194 L HN 0.487 nan 8.230 nan 0.000 0.433 195 I N 0.806 121.430 120.570 0.091 0.000 2.336 195 I HA 0.287 4.458 4.170 0.002 0.000 0.292 195 I C -0.058 176.179 176.117 0.200 0.000 0.991 195 I CA -0.388 60.897 61.300 -0.026 0.000 1.227 195 I CB 1.006 38.925 38.000 -0.135 0.000 1.366 195 I HN 0.107 nan 8.210 nan 0.000 0.466 196 R N 4.369 124.967 120.500 0.163 0.000 2.778 196 R HA 0.724 5.065 4.340 0.002 0.000 0.277 196 R C -1.175 175.258 176.300 0.223 0.000 0.977 196 R CA -0.960 55.321 56.100 0.302 0.000 0.950 196 R CB 2.744 33.158 30.300 0.190 0.000 1.165 196 R HN 0.309 nan 8.270 nan 0.000 0.474 197 V N 2.204 122.212 119.914 0.157 0.000 2.427 197 V HA 0.164 4.285 4.120 0.002 0.000 0.286 197 V C 0.033 176.138 176.094 0.018 0.000 1.034 197 V CA -0.578 61.710 62.300 -0.021 0.000 0.893 197 V CB 1.389 33.124 31.823 -0.146 0.000 0.982 197 V HN 0.796 nan 8.190 nan 0.000 0.452 198 E N 3.174 123.373 120.200 -0.002 0.000 2.214 198 E HA 0.633 4.985 4.350 0.002 0.000 0.274 198 E C 0.605 177.186 176.600 -0.032 0.000 0.977 198 E CA -0.226 56.176 56.400 0.003 0.000 0.827 198 E CB 1.549 31.255 29.700 0.010 0.000 1.130 198 E HN 0.989 nan 8.360 nan 0.000 0.394 199 G N 2.516 111.294 108.800 -0.037 0.000 2.225 199 G HA2 -0.259 3.702 3.960 0.002 0.000 0.264 199 G HA3 -0.259 3.702 3.960 0.002 0.000 0.264 199 G C -0.553 174.317 174.900 -0.051 0.000 1.060 199 G CA 0.233 45.299 45.100 -0.056 0.000 0.833 199 G HN 0.633 nan 8.290 nan 0.000 0.498 200 N N -0.363 118.312 118.700 -0.041 0.000 2.558 200 N HA 0.307 5.048 4.740 0.002 0.000 0.285 200 N C 1.220 176.708 175.510 -0.036 0.000 1.112 200 N CA -0.695 52.326 53.050 -0.050 0.000 0.857 200 N CB 1.165 39.609 38.487 -0.071 0.000 1.376 200 N HN 0.023 nan 8.380 nan 0.000 0.526 201 L N 2.072 123.275 121.223 -0.034 0.000 2.275 201 L HA 0.035 4.376 4.340 0.002 0.000 0.215 201 L C 1.613 178.467 176.870 -0.026 0.000 1.119 201 L CA 0.870 55.696 54.840 -0.024 0.000 0.790 201 L CB 0.099 42.143 42.059 -0.025 0.000 0.919 201 L HN 0.333 nan 8.230 nan 0.000 0.443 202 R N -0.507 119.968 120.500 -0.041 0.000 2.391 202 R HA 0.134 4.475 4.340 0.002 0.000 0.249 202 R C 0.202 176.465 176.300 -0.062 0.000 0.957 202 R CA -0.194 55.879 56.100 -0.045 0.000 1.093 202 R CB 0.193 30.464 30.300 -0.049 0.000 1.156 202 R HN 0.057 nan 8.270 nan 0.000 0.526 203 V N 1.872 121.743 119.914 -0.071 0.000 2.655 203 V HA 0.004 4.126 4.120 0.002 0.000 0.300 203 V C -0.079 175.926 176.094 -0.148 0.000 1.044 203 V CA 0.292 62.507 62.300 -0.142 0.000 1.095 203 V CB 0.976 32.703 31.823 -0.159 0.000 0.952 203 V HN 0.268 nan 8.190 nan 0.000 0.485 204 E N 4.908 124.970 120.200 -0.230 0.000 2.222 204 E HA 0.424 4.775 4.350 0.002 0.000 0.267 204 E C -1.869 174.533 176.600 -0.330 0.000 0.884 204 E CA -0.533 55.767 56.400 -0.167 0.000 0.764 204 E CB 2.243 31.898 29.700 -0.076 0.000 1.169 204 E HN 0.721 nan 8.360 nan 0.000 0.413 205 Y N 1.666 121.919 120.300 -0.079 0.000 2.331 205 Y HA 0.355 4.908 4.550 0.004 0.000 0.338 205 Y C -0.394 175.488 175.900 -0.030 0.000 0.992 205 Y CA -0.910 57.113 58.100 -0.129 0.000 1.121 205 Y CB 1.148 39.342 38.460 -0.443 0.000 1.184 205 Y HN 0.341 nan 8.280 nan 0.000 0.469 206 L N 4.056 125.416 121.223 0.228 0.000 2.329 206 L HA 0.528 4.869 4.340 0.002 0.000 0.279 206 L C -1.011 176.046 176.870 0.311 0.000 1.014 206 L CA -0.397 54.568 54.840 0.208 0.000 0.814 206 L CB 1.486 43.626 42.059 0.135 0.000 1.257 206 L HN 0.554 nan 8.230 nan 0.000 0.424 207 D N 3.586 124.134 120.400 0.246 0.000 2.464 207 D HA 0.123 4.765 4.640 0.002 0.000 0.243 207 D C -0.962 175.469 176.300 0.217 0.000 1.104 207 D CA -0.271 53.893 54.000 0.275 0.000 0.883 207 D CB 0.698 41.645 40.800 0.245 0.000 1.050 207 D HN 0.597 nan 8.370 nan 0.000 0.524 208 D N 2.477 122.996 120.400 0.198 0.000 2.434 208 D HA -0.026 4.615 4.640 0.002 0.000 0.252 208 D C 1.099 177.500 176.300 0.169 0.000 1.185 208 D CA 0.023 54.103 54.000 0.133 0.000 0.886 208 D CB 0.908 41.751 40.800 0.072 0.000 1.148 208 D HN 0.328 nan 8.370 nan 0.000 0.483 209 R N 2.839 123.419 120.500 0.135 0.000 2.148 209 R HA -0.050 4.291 4.340 0.002 0.000 0.227 209 R C 1.459 177.834 176.300 0.125 0.000 1.103 209 R CA 0.901 57.108 56.100 0.179 0.000 0.983 209 R CB 0.072 30.444 30.300 0.119 0.000 0.874 209 R HN 0.419 nan 8.270 nan 0.000 0.451 210 N N -1.000 117.666 118.700 -0.057 0.000 2.436 210 N HA -0.051 4.690 4.740 0.002 0.000 0.178 210 N C 1.570 176.716 175.510 -0.606 0.000 1.026 210 N CA 1.744 54.651 53.050 -0.238 0.000 0.880 210 N CB 0.031 38.438 38.487 -0.133 0.000 1.061 210 N HN 0.323 nan 8.380 nan 0.000 0.434 211 T N -2.553 111.740 114.554 -0.436 0.000 3.037 211 T HA 0.126 4.477 4.350 0.002 0.000 0.252 211 T C 0.310 174.775 174.700 -0.391 0.000 1.073 211 T CA 0.013 61.848 62.100 -0.442 0.000 1.091 211 T CB -0.074 68.690 68.868 -0.173 0.000 0.935 211 T HN 0.043 nan 8.240 nan 0.000 0.488 212 F N 0.100 120.061 119.950 0.018 0.000 2.794 212 F HA -0.141 4.390 4.527 0.007 0.000 0.335 212 F C 0.419 176.206 175.800 -0.022 0.000 0.653 212 F CA -0.436 57.573 58.000 0.015 0.000 1.266 212 F CB -2.193 36.807 39.000 0.000 0.000 1.666 212 F HN 0.252 nan 8.300 nan 0.000 0.314 213 R N 1.023 121.584 120.500 0.101 0.000 2.490 213 R HA 0.345 4.686 4.340 0.002 0.000 0.280 213 R C 0.313 176.673 176.300 0.100 0.000 1.077 213 R CA -0.219 55.889 56.100 0.012 0.000 1.065 213 R CB 0.262 30.561 30.300 -0.002 0.000 1.003 213 R HN 0.448 nan 8.270 nan 0.000 0.470 214 H N -0.162 118.868 119.070 -0.067 0.000 2.481 214 H HA 0.314 4.870 4.556 0.000 0.000 0.339 214 H C 0.197 175.520 175.328 -0.009 0.000 1.131 214 H CA -0.473 55.485 56.048 -0.149 0.000 1.301 214 H CB 1.427 30.830 29.762 -0.599 0.000 1.476 214 H HN 0.677 nan 8.280 nan 0.000 0.529 215 S N 1.418 117.286 115.700 0.281 0.000 2.570 215 S HA 0.443 4.914 4.470 0.002 0.000 0.270 215 S C -1.428 173.298 174.600 0.210 0.000 1.149 215 S CA -0.951 57.367 58.200 0.197 0.000 0.837 215 S CB 1.851 65.114 63.200 0.104 0.000 1.124 215 S HN 0.417 nan 8.310 nan 0.000 0.465 216 V N 1.626 121.592 119.914 0.086 0.000 2.531 216 V HA 0.819 4.940 4.120 0.002 0.000 0.301 216 V C -1.377 174.669 176.094 -0.081 0.000 1.034 216 V CA -0.432 61.788 62.300 -0.132 0.000 0.865 216 V CB 1.389 33.097 31.823 -0.191 0.000 0.995 216 V HN 0.991 nan 8.190 nan 0.000 0.424 217 V N 6.782 126.603 119.914 -0.156 0.000 2.656 217 V HA 0.752 4.873 4.120 0.002 0.000 0.307 217 V C -0.284 175.747 176.094 -0.105 0.000 1.051 217 V CA -0.443 61.812 62.300 -0.075 0.000 0.893 217 V CB 1.860 33.653 31.823 -0.049 0.000 0.999 217 V HN 0.974 nan 8.190 nan 0.000 0.426 218 V N 2.090 121.967 119.914 -0.061 0.000 3.040 218 V HA 0.792 4.914 4.120 0.002 0.000 0.312 218 V C -2.959 173.112 176.094 -0.038 0.000 1.115 218 V CA -3.009 59.249 62.300 -0.069 0.000 0.998 218 V CB 2.138 33.908 31.823 -0.089 0.000 1.042 218 V HN 0.665 nan 8.190 nan 0.000 0.433 219 P HA 0.186 nan 4.420 nan 0.000 0.271 219 P C -1.166 176.124 177.300 -0.017 0.000 1.216 219 P CA 0.212 63.297 63.100 -0.025 0.000 0.771 219 P CB 0.001 31.675 31.700 -0.044 0.000 0.864 220 Y N 3.321 123.562 120.300 -0.099 0.000 2.442 220 Y HA 0.107 4.658 4.550 0.002 0.000 0.330 220 Y C 0.235 176.074 175.900 -0.102 0.000 1.129 220 Y CA 0.478 58.512 58.100 -0.110 0.000 1.365 220 Y CB 0.500 38.873 38.460 -0.146 0.000 1.233 220 Y HN 0.342 nan 8.280 nan 0.000 0.529 221 E N 8.805 128.457 120.200 -0.913 0.000 2.191 221 E HA 0.273 4.625 4.350 0.002 0.000 0.263 221 E C -2.668 173.335 176.600 -0.995 0.000 0.881 221 E CA -2.126 53.852 56.400 -0.704 0.000 0.757 221 E CB 1.554 31.025 29.700 -0.382 0.000 1.147 221 E HN 0.505 nan 8.360 nan 0.000 0.414 222 P HA 0.137 nan 4.420 nan 0.000 0.271 222 P C -2.460 174.681 177.300 -0.264 0.000 1.233 222 P CA -1.190 61.714 63.100 -0.326 0.000 0.789 222 P CB -0.464 31.194 31.700 -0.071 0.000 0.951 223 P HA 0.141 nan 4.420 nan 0.000 0.272 223 P C -0.080 177.146 177.300 -0.125 0.000 1.230 223 P CA 0.062 63.061 63.100 -0.170 0.000 0.788 223 P CB 0.175 31.776 31.700 -0.166 0.000 0.949 224 E N 1.010 121.141 120.200 -0.114 0.000 2.437 224 E HA -0.051 4.300 4.350 0.002 0.000 0.263 224 E C 0.903 177.464 176.600 -0.066 0.000 1.030 224 E CA 0.134 56.484 56.400 -0.083 0.000 0.934 224 E CB 0.074 29.729 29.700 -0.074 0.000 0.943 224 E HN 0.138 nan 8.360 nan 0.000 0.444 225 V N 4.082 123.966 119.914 -0.049 0.000 2.311 225 V HA -0.380 3.741 4.120 0.002 0.000 0.259 225 V C 1.833 177.908 176.094 -0.032 0.000 1.086 225 V CA 2.569 64.849 62.300 -0.034 0.000 1.078 225 V CB -1.253 30.554 31.823 -0.026 0.000 0.668 225 V HN 0.863 nan 8.190 nan 0.000 0.452 226 G N -1.469 107.310 108.800 -0.035 0.000 2.404 226 G HA2 -0.121 3.841 3.960 0.002 0.000 0.213 226 G HA3 -0.121 3.841 3.960 0.002 0.000 0.213 226 G C 1.029 175.903 174.900 -0.043 0.000 1.189 226 G CA 0.786 45.868 45.100 -0.030 0.000 0.796 226 G HN 0.534 nan 8.290 nan 0.000 0.532 227 S N 0.808 116.468 115.700 -0.065 0.000 2.563 227 S HA 0.099 4.570 4.470 0.002 0.000 0.269 227 S C 1.145 175.665 174.600 -0.133 0.000 1.364 227 S CA 0.824 58.964 58.200 -0.100 0.000 1.010 227 S CB 0.661 63.785 63.200 -0.127 0.000 0.877 227 S HN 0.457 nan 8.310 nan 0.000 0.549 228 D N -0.426 119.845 120.400 -0.215 0.000 2.449 228 D HA 0.192 4.833 4.640 0.002 0.000 0.210 228 D C 0.530 176.465 176.300 -0.608 0.000 1.094 228 D CA 0.092 53.917 54.000 -0.291 0.000 0.846 228 D CB -0.654 40.033 40.800 -0.188 0.000 1.003 228 D HN 0.593 nan 8.370 nan 0.000 0.504 229 C N -1.552 117.344 119.300 -0.672 0.000 3.288 229 C HA 0.828 5.289 4.460 0.002 0.000 0.318 229 C C -0.704 174.012 174.990 -0.458 0.000 1.356 229 C CA -0.695 57.841 59.018 -0.803 0.000 1.359 229 C CB 1.436 28.175 27.740 -1.667 0.000 1.688 229 C HN 0.035 nan 8.230 nan 0.000 0.467 230 T N 2.289 116.635 114.554 -0.347 0.000 2.794 230 T HA 0.617 4.968 4.350 0.002 0.000 0.280 230 T C -0.129 174.437 174.700 -0.223 0.000 0.987 230 T CA 0.056 62.003 62.100 -0.255 0.000 0.993 230 T CB 1.342 70.060 68.868 -0.250 0.000 0.939 230 T HN 0.866 nan 8.240 nan 0.000 0.449 231 T N 4.205 118.628 114.554 -0.219 0.000 2.795 231 T HA 0.571 4.922 4.350 0.002 0.000 0.282 231 T C 0.072 174.586 174.700 -0.310 0.000 0.980 231 T CA -0.477 61.461 62.100 -0.270 0.000 1.012 231 T CB 0.413 69.112 68.868 -0.282 0.000 0.936 231 T HN 0.405 nan 8.240 nan 0.000 0.457 232 I N 2.728 123.085 120.570 -0.355 0.000 2.493 232 I HA 0.359 4.530 4.170 0.002 0.000 0.298 232 I C -0.439 175.318 176.117 -0.600 0.000 0.998 232 I CA -0.982 60.073 61.300 -0.410 0.000 1.137 232 I CB 1.550 39.319 38.000 -0.385 0.000 1.310 232 I HN 0.655 nan 8.210 nan 0.000 0.445 233 H N 4.893 123.759 119.070 -0.339 0.000 2.638 233 H HA 0.415 4.972 4.556 0.002 0.000 0.303 233 H C -1.259 173.910 175.328 -0.265 0.000 1.034 233 H CA -0.295 55.634 56.048 -0.198 0.000 1.225 233 H CB 0.599 30.301 29.762 -0.099 0.000 1.394 233 H HN 0.307 nan 8.280 nan 0.000 0.477 234 Y N 1.316 121.690 120.300 0.123 0.000 2.376 234 Y HA 0.305 4.856 4.550 0.001 0.000 0.325 234 Y C 0.409 176.344 175.900 0.059 0.000 1.199 234 Y CA -0.602 57.524 58.100 0.043 0.000 1.206 234 Y CB 1.138 39.589 38.460 -0.015 0.000 1.229 234 Y HN 0.586 nan 8.280 nan 0.000 0.480 235 N N 0.692 119.473 118.700 0.136 0.000 2.284 235 N HA 0.363 5.104 4.740 0.002 0.000 0.300 235 N C -2.006 173.492 175.510 -0.020 0.000 1.047 235 N CA -0.819 52.302 53.050 0.119 0.000 0.821 235 N CB 1.484 40.032 38.487 0.101 0.000 1.337 235 N HN 0.421 nan 8.380 nan 0.000 0.482 236 Y N 1.603 121.983 120.300 0.133 0.000 2.331 236 Y HA 0.290 4.841 4.550 0.001 0.000 0.338 236 Y C 0.696 176.618 175.900 0.037 0.000 0.976 236 Y CA -0.760 57.394 58.100 0.089 0.000 1.137 236 Y CB 1.258 39.765 38.460 0.078 0.000 1.172 236 Y HN 0.450 nan 8.280 nan 0.000 0.478 237 M N 1.789 121.463 119.600 0.124 0.000 2.383 237 M HA 0.207 4.688 4.480 0.002 0.000 0.247 237 M C -0.609 175.632 176.300 -0.099 0.000 1.117 237 M CA 0.166 55.470 55.300 0.007 0.000 0.995 237 M CB -0.641 31.964 32.600 0.008 0.000 1.480 237 M HN 0.504 nan 8.290 nan 0.000 0.485 238 C N 0.154 119.446 119.300 -0.012 0.000 2.898 238 C HA 0.438 4.899 4.460 0.002 0.000 0.304 238 C C 0.287 175.300 174.990 0.039 0.000 1.237 238 C CA -1.274 57.727 59.018 -0.029 0.000 1.529 238 C CB 1.854 29.659 27.740 0.108 0.000 2.021 238 C HN 0.451 nan 8.230 nan 0.000 0.474 239 N N 0.588 119.327 118.700 0.064 0.000 2.482 239 N HA 0.130 4.871 4.740 0.002 0.000 0.260 239 N C 0.923 176.477 175.510 0.075 0.000 1.236 239 N CA -0.127 52.967 53.050 0.074 0.000 0.938 239 N CB 0.691 39.235 38.487 0.096 0.000 1.128 239 N HN 0.629 nan 8.380 nan 0.000 0.448 240 S N -0.043 115.684 115.700 0.045 0.000 2.419 240 S HA -0.170 4.302 4.470 0.002 0.000 0.235 240 S C 1.720 176.355 174.600 0.057 0.000 1.019 240 S CA 1.327 59.552 58.200 0.041 0.000 0.982 240 S CB -0.267 62.938 63.200 0.008 0.000 0.789 240 S HN 0.758 nan 8.310 nan 0.000 0.490 241 S N -0.401 115.336 115.700 0.061 0.000 2.593 241 S HA 0.104 4.576 4.470 0.002 0.000 0.217 241 S C 0.631 175.271 174.600 0.067 0.000 0.966 241 S CA -0.361 57.872 58.200 0.055 0.000 0.914 241 S CB -0.792 62.438 63.200 0.051 0.000 0.776 241 S HN 0.384 nan 8.310 nan 0.000 0.523 242 C N 4.804 124.164 119.300 0.099 0.000 2.592 242 C HA 0.250 4.711 4.460 0.002 0.000 0.408 242 C C 1.105 176.143 174.990 0.080 0.000 1.436 242 C CA -0.702 58.390 59.018 0.123 0.000 1.595 242 C CB -1.512 26.349 27.740 0.202 0.000 2.487 242 C HN 0.763 nan 8.230 nan 0.000 0.610 243 M N 4.095 123.727 119.600 0.053 0.000 2.228 243 M HA 0.463 4.944 4.480 0.002 0.000 0.351 243 M C 1.066 177.388 176.300 0.037 0.000 1.233 243 M CA 1.257 56.574 55.300 0.029 0.000 1.129 243 M CB 0.240 32.846 32.600 0.010 0.000 1.604 243 M HN 0.936 nan 8.290 nan 0.000 0.457 244 G N 1.919 110.734 108.800 0.025 0.000 2.179 244 G HA2 -0.201 3.760 3.960 0.002 0.000 0.260 244 G HA3 -0.201 3.760 3.960 0.002 0.000 0.260 244 G C 0.173 175.104 174.900 0.052 0.000 0.977 244 G CA 0.219 45.337 45.100 0.031 0.000 0.641 244 G HN 1.288 nan 8.290 nan 0.000 0.533 245 G N -1.026 107.816 108.800 0.070 0.000 3.387 245 G HA2 0.547 4.508 3.960 0.002 0.000 0.194 245 G HA3 0.547 4.508 3.960 0.002 0.000 0.194 245 G C 1.283 176.257 174.900 0.124 0.000 1.417 245 G CA 0.361 45.524 45.100 0.105 0.000 0.777 245 G HN 0.232 nan 8.290 nan 0.000 0.721 246 M N 0.384 120.079 119.600 0.160 0.000 2.358 246 M HA 0.023 4.504 4.480 0.002 0.000 0.264 246 M C 1.081 177.422 176.300 0.069 0.000 1.064 246 M CA 0.816 56.249 55.300 0.222 0.000 1.093 246 M CB -0.382 32.338 32.600 0.200 0.000 1.401 246 M HN 0.614 nan 8.290 nan 0.000 0.440 247 N N 1.370 120.092 118.700 0.036 0.000 2.714 247 N HA -0.246 4.495 4.740 0.002 0.000 0.252 247 N C -0.592 174.899 175.510 -0.032 0.000 1.014 247 N CA 0.382 53.424 53.050 -0.014 0.000 0.735 247 N CB -0.284 38.164 38.487 -0.064 0.000 0.924 247 N HN 0.454 nan 8.380 nan 0.000 0.540 248 R N -2.571 117.932 120.500 0.005 0.000 3.963 248 R HA -0.187 4.155 4.340 0.002 0.000 0.394 248 R C -0.552 175.745 176.300 -0.004 0.000 1.131 248 R CA 1.545 57.648 56.100 0.006 0.000 1.059 248 R CB -1.273 29.028 30.300 0.002 0.000 1.614 248 R HN 0.459 nan 8.270 nan 0.000 0.546 249 R N 1.157 121.647 120.500 -0.016 0.000 2.308 249 R HA 0.275 4.617 4.340 0.002 0.000 0.305 249 R C -2.259 174.107 176.300 0.111 0.000 1.053 249 R CA -1.866 54.232 56.100 -0.004 0.000 0.957 249 R CB 0.601 30.765 30.300 -0.227 0.000 1.022 249 R HN -0.139 nan 8.270 nan 0.000 0.461 250 P HA 0.044 nan 4.420 nan 0.000 0.269 250 P C -0.467 176.883 177.300 0.084 0.000 1.209 250 P CA -0.013 63.114 63.100 0.045 0.000 0.776 250 P CB 0.502 32.212 31.700 0.017 0.000 0.876 251 I N -1.021 119.535 120.570 -0.023 0.000 2.957 251 I HA 0.588 4.759 4.170 0.002 0.000 0.310 251 I C -0.984 175.058 176.117 -0.125 0.000 1.063 251 I CA -1.416 59.830 61.300 -0.089 0.000 1.033 251 I CB 1.714 39.603 38.000 -0.185 0.000 1.230 251 I HN 0.027 nan 8.210 nan 0.000 0.447 252 L N 2.038 123.175 121.223 -0.143 0.000 2.331 252 L HA 0.545 4.887 4.340 0.002 0.000 0.275 252 L C -0.279 176.427 176.870 -0.273 0.000 1.022 252 L CA -0.613 54.112 54.840 -0.192 0.000 0.812 252 L CB 1.971 43.953 42.059 -0.128 0.000 1.257 252 L HN 0.650 nan 8.230 nan 0.000 0.435 253 T N 3.401 117.659 114.554 -0.495 0.000 2.767 253 T HA 0.545 4.897 4.350 0.002 0.000 0.284 253 T C -0.060 174.358 174.700 -0.469 0.000 0.973 253 T CA -0.210 61.566 62.100 -0.540 0.000 0.996 253 T CB 0.768 69.145 68.868 -0.818 0.000 0.927 253 T HN 0.262 nan 8.240 nan 0.000 0.456 254 I N 4.606 125.039 120.570 -0.227 0.000 2.330 254 I HA 0.352 4.523 4.170 0.002 0.000 0.289 254 I C -0.349 175.762 176.117 -0.010 0.000 1.001 254 I CA -0.820 60.428 61.300 -0.087 0.000 1.193 254 I CB 1.051 39.029 38.000 -0.036 0.000 1.345 254 I HN 0.339 nan 8.210 nan 0.000 0.461 255 I N 5.987 126.621 120.570 0.105 0.000 2.312 255 I HA 0.259 4.430 4.170 0.002 0.000 0.290 255 I C 0.411 176.698 176.117 0.284 0.000 1.008 255 I CA -0.271 61.160 61.300 0.218 0.000 1.226 255 I CB 1.252 39.477 38.000 0.374 0.000 1.371 255 I HN 0.533 nan 8.210 nan 0.000 0.468 256 T N 4.311 118.965 114.554 0.165 0.000 2.823 256 T HA 0.597 4.949 4.350 0.002 0.000 0.279 256 T C -0.490 174.164 174.700 -0.077 0.000 0.998 256 T CA -0.776 61.382 62.100 0.097 0.000 0.994 256 T CB 2.140 71.048 68.868 0.067 0.000 0.960 256 T HN 0.245 nan 8.240 nan 0.000 0.448 257 L N 3.006 124.056 121.223 -0.289 0.000 2.265 257 L HA 0.474 4.815 4.340 0.002 0.000 0.288 257 L C -0.126 176.622 176.870 -0.203 0.000 1.058 257 L CA 0.214 54.782 54.840 -0.453 0.000 0.809 257 L CB 0.272 41.806 42.059 -0.875 0.000 1.179 257 L HN 0.784 nan 8.230 nan 0.000 0.429 258 E N 2.189 122.298 120.200 -0.153 0.000 2.312 258 E HA 0.375 4.726 4.350 0.002 0.000 0.267 258 E C -1.281 175.269 176.600 -0.082 0.000 0.894 258 E CA -0.973 55.381 56.400 -0.076 0.000 0.773 258 E CB 1.598 31.274 29.700 -0.039 0.000 1.241 258 E HN 0.616 nan 8.360 nan 0.000 0.432 259 D N 0.008 120.381 120.400 -0.045 0.000 2.414 259 D HA 0.012 4.654 4.640 0.002 0.000 0.251 259 D C 0.642 176.924 176.300 -0.030 0.000 1.252 259 D CA -0.464 53.512 54.000 -0.041 0.000 0.999 259 D CB 0.380 41.172 40.800 -0.012 0.000 1.093 259 D HN 0.268 nan 8.370 nan 0.000 0.515 260 S N -0.671 115.014 115.700 -0.024 0.000 2.423 260 S HA -0.179 4.292 4.470 0.002 0.000 0.238 260 S C 1.633 176.226 174.600 -0.011 0.000 1.028 260 S CA 1.462 59.651 58.200 -0.017 0.000 1.000 260 S CB -0.482 62.711 63.200 -0.013 0.000 0.797 260 S HN 0.539 nan 8.310 nan 0.000 0.487 261 S N -0.140 115.555 115.700 -0.007 0.000 2.517 261 S HA 0.484 4.955 4.470 0.002 0.000 0.214 261 S C 1.434 176.033 174.600 -0.002 0.000 0.991 261 S CA 0.254 58.452 58.200 -0.003 0.000 0.906 261 S CB 0.650 63.849 63.200 -0.000 0.000 0.789 261 S HN 0.807 nan 8.310 nan 0.000 0.513 262 G N 2.126 110.923 108.800 -0.004 0.000 2.154 262 G HA2 -0.180 3.781 3.960 0.002 0.000 0.186 262 G HA3 -0.180 3.781 3.960 0.002 0.000 0.186 262 G C -0.417 174.484 174.900 0.001 0.000 1.000 262 G CA -0.712 44.387 45.100 -0.002 0.000 0.664 262 G HN 0.367 nan 8.290 nan 0.000 0.513 263 N N 0.854 119.556 118.700 0.003 0.000 2.488 263 N HA 0.255 4.996 4.740 0.002 0.000 0.274 263 N C 0.366 175.891 175.510 0.026 0.000 1.111 263 N CA -0.390 52.668 53.050 0.013 0.000 0.974 263 N CB 1.404 39.901 38.487 0.018 0.000 1.089 263 N HN 0.205 nan 8.380 nan 0.000 0.465 264 L N 4.102 125.348 121.223 0.038 0.000 2.530 264 L HA 0.010 4.352 4.340 0.002 0.000 0.273 264 L C 0.880 177.842 176.870 0.155 0.000 1.141 264 L CA 0.419 55.305 54.840 0.077 0.000 0.905 264 L CB 0.059 42.150 42.059 0.053 0.000 1.202 264 L HN 0.589 nan 8.230 nan 0.000 0.473 265 L N 4.907 126.208 121.223 0.130 0.000 2.425 265 L HA 0.324 4.665 4.340 0.002 0.000 0.215 265 L C 0.916 177.880 176.870 0.157 0.000 1.065 265 L CA 0.362 55.296 54.840 0.157 0.000 0.842 265 L CB 0.334 42.421 42.059 0.046 0.000 1.033 265 L HN 0.750 nan 8.230 nan 0.000 0.474 266 G N -0.092 108.797 108.800 0.148 0.000 2.547 266 G HA2 0.534 4.496 3.960 0.002 0.000 0.291 266 G HA3 0.534 4.496 3.960 0.002 0.000 0.291 266 G C -1.893 173.214 174.900 0.346 0.000 1.471 266 G CA -0.556 44.669 45.100 0.208 0.000 0.798 266 G HN -0.078 nan 8.290 nan 0.000 0.504 267 R N 0.166 120.960 120.500 0.491 0.000 2.566 267 R HA 0.596 4.937 4.340 0.002 0.000 0.271 267 R C -1.420 175.084 176.300 0.341 0.000 1.071 267 R CA -0.683 55.667 56.100 0.416 0.000 0.915 267 R CB 1.661 32.134 30.300 0.288 0.000 1.228 267 R HN 0.659 nan 8.270 nan 0.000 0.449 268 N N -0.123 118.752 118.700 0.292 0.000 2.647 268 N HA 0.547 5.288 4.740 0.002 0.000 0.266 268 N C -1.967 173.653 175.510 0.184 0.000 1.373 268 N CA -0.574 52.572 53.050 0.159 0.000 0.807 268 N CB 2.371 40.850 38.487 -0.013 0.000 1.513 268 N HN 0.653 nan 8.380 nan 0.000 0.505 269 S N -0.391 115.428 115.700 0.199 0.000 2.588 269 S HA 0.828 5.299 4.470 0.002 0.000 0.269 269 S C -1.740 173.037 174.600 0.295 0.000 1.157 269 S CA -0.945 57.336 58.200 0.134 0.000 0.824 269 S CB 1.041 64.259 63.200 0.030 0.000 1.126 269 S HN 0.535 nan 8.310 nan 0.000 0.464 270 F N -1.223 118.794 119.950 0.112 0.000 2.654 270 F HA 0.767 5.296 4.527 0.002 0.000 0.308 270 F C -0.589 175.219 175.800 0.012 0.000 1.108 270 F CA -1.042 57.012 58.000 0.090 0.000 0.957 270 F CB 1.005 40.099 39.000 0.157 0.000 1.309 270 F HN 0.813 nan 8.300 nan 0.000 0.446 271 E N 1.196 121.456 120.200 0.100 0.000 2.373 271 E HA 0.608 4.959 4.350 0.002 0.000 0.263 271 E C -1.514 175.051 176.600 -0.058 0.000 1.073 271 E CA -0.628 55.741 56.400 -0.052 0.000 0.894 271 E CB 1.504 31.156 29.700 -0.079 0.000 1.008 271 E HN 0.606 nan 8.360 nan 0.000 0.420 272 V N 4.186 123.988 119.914 -0.188 0.000 2.638 272 V HA 0.407 4.528 4.120 0.002 0.000 0.306 272 V C -0.445 175.444 176.094 -0.341 0.000 1.052 272 V CA -0.788 61.344 62.300 -0.279 0.000 0.885 272 V CB 1.785 33.372 31.823 -0.394 0.000 0.999 272 V HN 0.657 nan 8.190 nan 0.000 0.424 273 R N 3.193 123.427 120.500 -0.443 0.000 2.360 273 R HA 0.715 5.056 4.340 0.002 0.000 0.318 273 R C -1.660 174.520 176.300 -0.199 0.000 0.950 273 R CA -0.384 55.524 56.100 -0.319 0.000 0.837 273 R CB 1.798 31.858 30.300 -0.400 0.000 1.165 273 R HN 0.568 nan 8.270 nan 0.000 0.458 274 V N 5.362 125.201 119.914 -0.126 0.000 2.383 274 V HA 0.413 4.534 4.120 0.002 0.000 0.275 274 V C 0.189 176.296 176.094 0.021 0.000 1.036 274 V CA -0.490 61.780 62.300 -0.050 0.000 0.889 274 V CB 0.566 32.372 31.823 -0.028 0.000 0.985 274 V HN 1.001 nan 8.190 nan 0.000 0.459 275 C N 2.496 121.832 119.300 0.059 0.000 3.321 275 C HA 0.861 5.322 4.460 0.002 0.000 0.329 275 C C 1.287 176.326 174.990 0.081 0.000 1.394 275 C CA -0.178 58.887 59.018 0.078 0.000 1.291 275 C CB 1.317 29.119 27.740 0.104 0.000 1.606 275 C HN 0.893 nan 8.230 nan 0.000 0.463 276 A N -0.682 122.182 122.820 0.073 0.000 1.968 276 A HA 0.180 4.502 4.320 0.002 0.000 0.217 276 A C 0.960 178.581 177.584 0.062 0.000 1.169 276 A CA 1.551 53.627 52.037 0.066 0.000 0.638 276 A CB -0.574 18.460 19.000 0.057 0.000 0.812 276 A HN 1.123 nan 8.150 nan 0.000 0.446 277 C N -0.269 119.068 119.300 0.061 0.000 3.003 277 C HA 0.402 4.864 4.460 0.002 0.000 0.241 277 C C -1.726 173.292 174.990 0.047 0.000 1.224 277 C CA -0.915 58.130 59.018 0.045 0.000 1.560 277 C CB 0.357 28.113 27.740 0.027 0.000 1.768 277 C HN 0.353 nan 8.230 nan 0.000 0.440 278 P HA -0.112 nan 4.420 nan 0.000 0.215 278 P C 1.767 179.022 177.300 -0.074 0.000 1.153 278 P CA 1.869 65.025 63.100 0.092 0.000 0.853 278 P CB 0.203 31.984 31.700 0.136 0.000 0.788 279 G N -0.089 108.673 108.800 -0.063 0.000 2.421 279 G HA2 -0.278 3.683 3.960 0.002 0.000 0.216 279 G HA3 -0.278 3.683 3.960 0.002 0.000 0.216 279 G C 1.733 176.546 174.900 -0.145 0.000 1.171 279 G CA 0.803 45.834 45.100 -0.114 0.000 0.775 279 G HN 0.212 nan 8.290 nan 0.000 0.543 280 R N 0.432 120.880 120.500 -0.087 0.000 2.080 280 R HA -0.120 4.221 4.340 0.002 0.000 0.236 280 R C 2.000 178.231 176.300 -0.115 0.000 1.137 280 R CA 2.072 58.126 56.100 -0.077 0.000 0.943 280 R CB -0.373 29.907 30.300 -0.032 0.000 0.846 280 R HN 0.212 nan 8.270 nan 0.000 0.431 281 D N -0.296 120.037 120.400 -0.111 0.000 2.149 281 D HA -0.144 4.498 4.640 0.002 0.000 0.201 281 D C 1.929 178.017 176.300 -0.353 0.000 0.972 281 D CA 0.938 54.887 54.000 -0.086 0.000 0.835 281 D CB -0.278 40.590 40.800 0.113 0.000 0.966 281 D HN 0.304 nan 8.370 nan 0.000 0.476 282 R N 0.930 120.914 120.500 -0.860 0.000 2.073 282 R HA -0.059 4.282 4.340 0.002 0.000 0.234 282 R C 2.120 178.104 176.300 -0.527 0.000 1.134 282 R CA 1.080 56.387 56.100 -1.322 0.000 0.952 282 R CB 0.084 29.609 30.300 -1.293 0.000 0.850 282 R HN 0.073 nan 8.270 nan 0.000 0.433 283 R N -0.509 119.793 120.500 -0.329 0.000 2.096 283 R HA -0.066 4.275 4.340 0.002 0.000 0.235 283 R C 2.288 178.511 176.300 -0.128 0.000 1.127 283 R CA 1.929 57.918 56.100 -0.185 0.000 0.968 283 R CB -0.370 29.851 30.300 -0.131 0.000 0.861 283 R HN 0.293 nan 8.270 nan 0.000 0.440 284 T N 1.082 115.567 114.554 -0.114 0.000 2.684 284 T HA -0.151 4.200 4.350 0.002 0.000 0.267 284 T C 1.554 176.232 174.700 -0.035 0.000 1.036 284 T CA 1.460 63.526 62.100 -0.057 0.000 1.148 284 T CB -0.122 68.728 68.868 -0.030 0.000 0.863 284 T HN 0.395 nan 8.240 nan 0.000 0.436 285 E N 0.815 120.999 120.200 -0.027 0.000 2.106 285 E HA -0.124 4.227 4.350 0.002 0.000 0.192 285 E C 2.334 178.935 176.600 0.001 0.000 0.984 285 E CA 0.875 57.293 56.400 0.030 0.000 0.806 285 E CB -0.101 29.690 29.700 0.151 0.000 0.750 285 E HN 0.603 nan 8.360 nan 0.000 0.458 286 E N 1.012 121.184 120.200 -0.047 0.000 2.072 286 E HA -0.179 4.172 4.350 0.002 0.000 0.191 286 E C 1.981 178.559 176.600 -0.037 0.000 0.985 286 E CA 0.836 57.207 56.400 -0.048 0.000 0.801 286 E CB 0.014 29.664 29.700 -0.084 0.000 0.750 286 E HN 0.285 nan 8.360 nan 0.000 0.452 287 E N 0.860 121.036 120.200 -0.041 0.000 2.058 287 E HA -0.192 4.159 4.350 0.002 0.000 0.194 287 E C 1.650 178.239 176.600 -0.018 0.000 0.997 287 E CA 1.140 57.522 56.400 -0.029 0.000 0.801 287 E CB -0.210 29.472 29.700 -0.031 0.000 0.746 287 E HN 0.291 nan 8.360 nan 0.000 0.450 288 N N 0.306 118.999 118.700 -0.011 0.000 2.520 288 N HA -0.121 4.620 4.740 0.002 0.000 0.185 288 N C 1.442 176.951 175.510 -0.001 0.000 1.068 288 N CA -0.128 52.920 53.050 -0.003 0.000 0.911 288 N CB 0.062 38.552 38.487 0.006 0.000 0.961 288 N HN 0.014 nan 8.380 nan 0.000 0.446 289 L N 1.241 122.461 121.223 -0.004 0.000 2.141 289 L HA -0.054 4.287 4.340 0.002 0.000 0.209 289 L C 1.950 178.816 176.870 -0.006 0.000 1.094 289 L CA 1.424 56.262 54.840 -0.004 0.000 0.763 289 L CB -0.232 41.822 42.059 -0.008 0.000 0.908 289 L HN 0.081 nan 8.230 nan 0.000 0.437 290 R N -0.515 119.980 120.500 -0.009 0.000 2.313 290 R HA 0.061 4.402 4.340 0.002 0.000 0.199 290 R C 0.411 176.707 176.300 -0.006 0.000 0.958 290 R CA 0.216 56.310 56.100 -0.008 0.000 1.047 290 R CB 0.087 30.380 30.300 -0.011 0.000 0.955 290 R HN 0.373 nan 8.270 nan 0.000 0.481 291 K N 0.000 120.397 120.400 -0.004 0.000 2.780 291 K HA 0.000 4.321 4.320 0.002 0.000 0.191 291 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 291 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543