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 2ahi_1_B DATA FIRST_RESID 94 DATA SEQUENCE SSSVPSQKTY QGSYGFRLGF LHSGTAKSVT CTYSPALNKM FCQLAKTCPV DATA SEQUENCE QLWVDSTPPP GTRVRAMAIY KQSQHMTEVV RRCPHHERCS DSDGLAPPQH DATA SEQUENCE LIRVEGNLRV EYLDDRNTFR HSVVVPYEPP EVGSDCTTIH YNYMCNSSCM DATA SEQUENCE GGMNRRPILT IITLEDSSGN LLGRNSFEVR VCACPGRDRR TEEENLRK 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 94 S HA 0.000 nan 4.470 nan 0.000 0.327 94 S C 0.000 174.671 174.600 0.118 0.000 1.055 94 S CA 0.000 58.260 58.200 0.100 0.000 1.107 94 S CB 0.000 63.239 63.200 0.065 0.000 0.593 95 S N 1.647 117.403 115.700 0.094 0.000 2.526 95 S HA 0.797 5.266 4.470 -0.002 0.000 0.293 95 S C 0.103 174.719 174.600 0.026 0.000 1.092 95 S CA -0.434 57.801 58.200 0.059 0.000 0.980 95 S CB 1.731 64.970 63.200 0.065 0.000 1.048 95 S HN 1.321 nan 8.310 nan 0.000 0.483 96 S N 1.190 116.889 115.700 -0.002 0.000 2.563 96 S HA 0.264 4.733 4.470 -0.002 0.000 0.269 96 S C 0.303 174.902 174.600 -0.002 0.000 1.364 96 S CA -0.641 57.556 58.200 -0.005 0.000 1.010 96 S CB -0.148 63.040 63.200 -0.019 0.000 0.877 96 S HN 0.975 nan 8.310 nan 0.000 0.549 97 V N -1.421 118.493 119.914 -0.000 0.000 2.459 97 V HA 0.710 4.829 4.120 -0.002 0.000 0.295 97 V C -2.281 173.811 176.094 -0.004 0.000 1.029 97 V CA -2.099 60.203 62.300 0.003 0.000 0.874 97 V CB 0.521 32.351 31.823 0.011 0.000 0.985 97 V HN 0.911 nan 8.190 nan 0.000 0.438 98 P HA 0.267 nan 4.420 nan 0.000 0.274 98 P C 0.040 177.341 177.300 0.002 0.000 1.231 98 P CA -0.016 63.081 63.100 -0.005 0.000 0.790 98 P CB 1.185 32.881 31.700 -0.006 0.000 0.951 99 S N 0.422 116.125 115.700 0.004 0.000 2.562 99 S HA 0.031 4.500 4.470 -0.002 0.000 0.281 99 S C 0.875 175.490 174.600 0.026 0.000 1.333 99 S CA -0.288 57.919 58.200 0.011 0.000 1.052 99 S CB 0.004 63.207 63.200 0.005 0.000 0.884 99 S HN 0.552 nan 8.310 nan 0.000 0.506 100 Q N 2.638 122.456 119.800 0.030 0.000 2.172 100 Q HA 0.331 4.670 4.340 -0.002 0.000 0.217 100 Q C -0.013 176.027 176.000 0.066 0.000 0.832 100 Q CA -0.466 55.363 55.803 0.043 0.000 1.010 100 Q CB 0.100 28.853 28.738 0.026 0.000 1.133 100 Q HN 0.505 nan 8.270 nan 0.000 0.489 101 K N 1.906 122.346 120.400 0.066 0.000 2.322 101 K HA 0.135 4.454 4.320 -0.002 0.000 0.283 101 K C -0.674 176.005 176.600 0.132 0.000 1.042 101 K CA -0.058 56.276 56.287 0.078 0.000 0.958 101 K CB 0.807 33.337 32.500 0.050 0.000 0.984 101 K HN 0.028 nan 8.250 nan 0.000 0.473 102 T N 4.264 118.898 114.554 0.133 0.000 2.871 102 T HA -0.074 4.275 4.350 -0.002 0.000 0.296 102 T C -0.821 174.028 174.700 0.247 0.000 0.998 102 T CA 0.496 62.696 62.100 0.167 0.000 1.162 102 T CB -0.135 68.804 68.868 0.119 0.000 0.947 102 T HN 0.382 nan 8.240 nan 0.000 0.536 103 Y N 3.016 123.389 120.300 0.121 0.000 2.402 103 Y HA 0.278 4.827 4.550 -0.002 0.000 0.325 103 Y C 0.837 176.845 175.900 0.179 0.000 1.009 103 Y CA -1.190 56.983 58.100 0.122 0.000 1.278 103 Y CB 0.862 39.387 38.460 0.109 0.000 1.105 103 Y HN 0.656 nan 8.280 nan 0.000 0.476 104 Q N 4.031 123.787 119.800 -0.073 0.000 2.172 104 Q HA 0.193 4.532 4.340 -0.002 0.000 0.200 104 Q C 1.148 176.976 176.000 -0.286 0.000 0.964 104 Q CA 0.907 56.656 55.803 -0.090 0.000 0.855 104 Q CB 0.155 28.880 28.738 -0.023 0.000 0.918 104 Q HN 1.045 nan 8.270 nan 0.000 0.444 105 G N 0.848 109.224 108.800 -0.707 0.000 2.698 105 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.233 105 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.233 105 G C 0.414 175.122 174.900 -0.320 0.000 1.352 105 G CA 0.178 44.803 45.100 -0.791 0.000 0.879 105 G HN 0.417 nan 8.290 nan 0.000 0.567 106 S N -1.287 114.209 115.700 -0.341 0.000 2.603 106 S HA 0.236 4.705 4.470 -0.002 0.000 0.220 106 S C 1.307 175.569 174.600 -0.564 0.000 0.967 106 S CA 1.520 59.460 58.200 -0.432 0.000 0.920 106 S CB -0.086 62.791 63.200 -0.538 0.000 0.773 106 S HN 0.750 nan 8.310 nan 0.000 0.529 107 Y N 1.109 121.360 120.300 -0.081 0.000 2.481 107 Y HA 0.469 5.018 4.550 -0.002 0.000 0.247 107 Y C 1.574 177.479 175.900 0.009 0.000 1.151 107 Y CA -0.641 57.430 58.100 -0.049 0.000 1.238 107 Y CB 0.136 38.535 38.460 -0.102 0.000 1.179 107 Y HN 0.322 nan 8.280 nan 0.000 0.524 108 G N 1.243 110.099 108.800 0.093 0.000 2.298 108 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.287 108 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.287 108 G C -0.219 174.779 174.900 0.164 0.000 1.075 108 G CA -0.205 44.949 45.100 0.090 0.000 0.960 108 G HN 0.301 nan 8.290 nan 0.000 0.502 109 F N 2.693 122.646 119.950 0.005 0.000 2.506 109 F HA 0.623 5.149 4.527 -0.002 0.000 0.371 109 F C 0.871 176.702 175.800 0.050 0.000 1.078 109 F CA -0.785 57.236 58.000 0.035 0.000 1.195 109 F CB 0.491 39.491 39.000 -0.000 0.000 1.099 109 F HN 0.573 nan 8.300 nan 0.000 0.548 110 R N 6.189 126.423 120.500 -0.444 0.000 2.795 110 R HA 0.619 4.958 4.340 -0.002 0.000 0.268 110 R C -2.134 173.875 176.300 -0.484 0.000 1.041 110 R CA -0.965 54.833 56.100 -0.503 0.000 0.927 110 R CB 1.161 31.327 30.300 -0.224 0.000 1.235 110 R HN 0.688 nan 8.270 nan 0.000 0.463 111 L N -0.066 120.930 121.223 -0.379 0.000 2.334 111 L HA 0.784 5.123 4.340 -0.002 0.000 0.272 111 L C 0.410 177.026 176.870 -0.423 0.000 1.020 111 L CA -0.931 53.688 54.840 -0.369 0.000 0.812 111 L CB 2.090 43.900 42.059 -0.415 0.000 1.264 111 L HN 0.954 nan 8.230 nan 0.000 0.439 112 G N 0.672 109.171 108.800 -0.501 0.000 2.642 112 G HA2 0.774 4.733 3.960 -0.002 0.000 0.293 112 G HA3 0.774 4.733 3.960 -0.002 0.000 0.293 112 G C -1.718 172.647 174.900 -0.892 0.000 1.341 112 G CA -0.345 44.465 45.100 -0.485 0.000 0.916 112 G HN 0.293 nan 8.290 nan 0.000 0.474 113 F N -0.644 119.147 119.950 -0.265 0.000 2.599 113 F HA 0.545 5.071 4.527 -0.001 0.000 0.311 113 F C -0.131 175.561 175.800 -0.181 0.000 1.076 113 F CA -0.985 56.816 58.000 -0.332 0.000 0.937 113 F CB 1.842 40.365 39.000 -0.795 0.000 1.282 113 F HN 0.212 nan 8.300 nan 0.000 0.460 114 L N 1.240 122.525 121.223 0.104 0.000 2.474 114 L HA 0.160 4.499 4.340 -0.002 0.000 0.259 114 L C -0.230 176.659 176.870 0.030 0.000 1.232 114 L CA 0.022 54.942 54.840 0.134 0.000 0.821 114 L CB -0.171 41.972 42.059 0.140 0.000 1.108 114 L HN 0.456 nan 8.230 nan 0.000 0.495 115 H N -0.569 118.580 119.070 0.131 0.000 2.581 115 H HA 0.398 4.953 4.556 -0.001 0.000 0.308 115 H C 0.221 175.604 175.328 0.091 0.000 1.040 115 H CA -0.101 56.017 56.048 0.118 0.000 1.231 115 H CB 1.096 30.914 29.762 0.092 0.000 1.396 115 H HN 0.528 nan 8.280 nan 0.000 0.467 116 S N 1.713 117.502 115.700 0.149 0.000 2.554 116 S HA 0.373 4.842 4.470 -0.002 0.000 0.227 116 S C 0.980 175.622 174.600 0.072 0.000 1.050 116 S CA 0.200 58.463 58.200 0.105 0.000 0.927 116 S CB 0.729 63.985 63.200 0.094 0.000 0.859 116 S HN 1.097 nan 8.310 nan 0.000 0.494 117 G N 1.661 110.497 108.800 0.061 0.000 2.728 117 G HA2 -0.184 3.776 3.960 -0.002 0.000 0.294 117 G HA3 -0.184 3.776 3.960 -0.002 0.000 0.294 117 G C 0.116 175.011 174.900 -0.008 0.000 1.342 117 G CA -0.011 45.105 45.100 0.026 0.000 0.866 117 G HN 0.661 nan 8.290 nan 0.000 0.534 118 T N -2.389 112.148 114.554 -0.029 0.000 3.288 118 T HA 0.736 5.085 4.350 -0.002 0.000 0.293 118 T C 0.878 175.550 174.700 -0.047 0.000 1.008 118 T CA 1.330 63.391 62.100 -0.064 0.000 0.929 118 T CB 0.414 69.222 68.868 -0.100 0.000 1.152 118 T HN 2.222 nan 8.240 nan 0.000 0.517 119 A N 1.082 123.889 122.820 -0.022 0.000 2.483 119 A HA 0.612 4.932 4.320 -0.002 0.000 0.238 119 A C 1.747 179.323 177.584 -0.014 0.000 1.070 119 A CA 0.182 52.210 52.037 -0.014 0.000 0.770 119 A CB 0.039 19.038 19.000 -0.002 0.000 1.008 119 A HN 0.652 nan 8.150 nan 0.000 0.497 120 K N 0.758 121.151 120.400 -0.012 0.000 2.362 120 K HA -0.050 4.269 4.320 -0.002 0.000 0.200 120 K C 1.828 178.430 176.600 0.005 0.000 1.046 120 K CA 2.010 58.292 56.287 -0.008 0.000 0.952 120 K CB -0.970 31.526 32.500 -0.007 0.000 0.753 120 K HN 1.427 nan 8.250 nan 0.000 0.466 121 S N -0.487 115.217 115.700 0.008 0.000 2.561 121 S HA 0.103 4.572 4.470 -0.002 0.000 0.225 121 S C 0.877 175.490 174.600 0.021 0.000 0.977 121 S CA 0.307 58.515 58.200 0.015 0.000 0.926 121 S CB -0.422 62.786 63.200 0.014 0.000 0.769 121 S HN 0.281 nan 8.310 nan 0.000 0.533 122 V N 3.619 123.546 119.914 0.021 0.000 2.572 122 V HA 0.220 4.339 4.120 -0.002 0.000 0.291 122 V C 1.671 177.792 176.094 0.044 0.000 1.039 122 V CA 0.733 63.052 62.300 0.032 0.000 1.055 122 V CB 1.074 32.914 31.823 0.029 0.000 0.969 122 V HN 0.710 nan 8.190 nan 0.000 0.482 123 T N 2.029 116.614 114.554 0.051 0.000 3.035 123 T HA 0.076 4.425 4.350 -0.002 0.000 0.259 123 T C 0.531 175.282 174.700 0.085 0.000 1.078 123 T CA 0.535 62.672 62.100 0.062 0.000 1.132 123 T CB -0.050 68.849 68.868 0.052 0.000 0.900 123 T HN 0.663 nan 8.240 nan 0.000 0.480 124 C N 1.358 120.713 119.300 0.091 0.000 2.752 124 C HA 0.728 5.187 4.460 -0.002 0.000 0.360 124 C C -0.952 174.112 174.990 0.124 0.000 1.081 124 C CA -0.219 58.873 59.018 0.122 0.000 1.272 124 C CB 0.813 28.631 27.740 0.130 0.000 1.754 124 C HN 0.517 nan 8.230 nan 0.000 0.483 125 T N 4.269 118.915 114.554 0.153 0.000 2.993 125 T HA 0.554 4.903 4.350 -0.002 0.000 0.312 125 T C -1.887 172.934 174.700 0.201 0.000 1.115 125 T CA -0.197 61.989 62.100 0.143 0.000 1.027 125 T CB 1.211 70.122 68.868 0.071 0.000 1.116 125 T HN 0.780 nan 8.240 nan 0.000 0.464 126 Y N 3.533 123.827 120.300 -0.009 0.000 2.341 126 Y HA 0.653 5.202 4.550 -0.001 0.000 0.337 126 Y C 0.005 175.858 175.900 -0.079 0.000 1.014 126 Y CA -0.669 57.358 58.100 -0.123 0.000 1.111 126 Y CB 1.654 39.913 38.460 -0.336 0.000 1.194 126 Y HN 0.552 nan 8.280 nan 0.000 0.462 127 S N 8.423 123.690 115.700 -0.721 0.000 2.404 127 S HA 0.344 4.813 4.470 -0.002 0.000 0.309 127 S C -1.979 172.023 174.600 -0.996 0.000 1.076 127 S CA -1.686 56.165 58.200 -0.581 0.000 1.095 127 S CB 0.816 63.917 63.200 -0.165 0.000 0.972 127 S HN 0.663 nan 8.310 nan 0.000 0.484 128 P HA -0.087 nan 4.420 nan 0.000 0.215 128 P C 1.388 178.585 177.300 -0.173 0.000 1.153 128 P CA 1.427 64.366 63.100 -0.268 0.000 0.853 128 P CB 0.066 31.752 31.700 -0.023 0.000 0.788 129 A N -0.850 121.881 122.820 -0.148 0.000 1.902 129 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 129 A C 2.054 179.592 177.584 -0.077 0.000 1.181 129 A CA 1.496 53.485 52.037 -0.081 0.000 0.623 129 A CB -1.499 17.463 19.000 -0.063 0.000 0.818 129 A HN 0.167 nan 8.150 nan 0.000 0.443 130 L N -1.402 119.751 121.223 -0.117 0.000 2.585 130 L HA 0.115 4.454 4.340 -0.002 0.000 0.226 130 L C 0.720 177.533 176.870 -0.094 0.000 1.113 130 L CA 0.247 55.044 54.840 -0.071 0.000 0.876 130 L CB -0.252 41.801 42.059 -0.011 0.000 1.072 130 L HN 0.505 nan 8.230 nan 0.000 0.468 131 N N 1.927 120.526 118.700 -0.169 0.000 2.705 131 N HA -0.266 4.473 4.740 -0.002 0.000 0.255 131 N C -0.217 175.256 175.510 -0.061 0.000 1.008 131 N CA 0.815 53.817 53.050 -0.081 0.000 0.742 131 N CB -0.682 37.861 38.487 0.093 0.000 0.906 131 N HN 0.454 nan 8.380 nan 0.000 0.541 132 K N 0.762 120.977 120.400 -0.307 0.000 2.535 132 K HA 0.340 4.659 4.320 -0.002 0.000 0.250 132 K C -0.564 175.886 176.600 -0.250 0.000 0.948 132 K CA -0.765 55.390 56.287 -0.221 0.000 0.796 132 K CB 0.868 33.201 32.500 -0.279 0.000 1.216 132 K HN 0.288 nan 8.250 nan 0.000 0.432 133 M N 4.815 124.353 119.600 -0.105 0.000 2.216 133 M HA 0.380 4.859 4.480 -0.002 0.000 0.356 133 M C -1.602 174.543 176.300 -0.258 0.000 1.205 133 M CA -0.272 55.010 55.300 -0.029 0.000 1.122 133 M CB 0.417 33.074 32.600 0.095 0.000 1.571 133 M HN 0.552 nan 8.290 nan 0.000 0.464 134 F N 4.932 124.865 119.950 -0.029 0.000 2.449 134 F HA 0.554 5.080 4.527 -0.002 0.000 0.342 134 F C -0.045 175.752 175.800 -0.005 0.000 1.127 134 F CA -0.559 57.421 58.000 -0.035 0.000 0.975 134 F CB 1.360 40.336 39.000 -0.041 0.000 1.146 134 F HN 0.773 nan 8.300 nan 0.000 0.444 135 C N 0.757 120.123 119.300 0.109 0.000 3.171 135 C HA 0.699 5.158 4.460 -0.002 0.000 0.308 135 C C -0.852 174.193 174.990 0.093 0.000 1.334 135 C CA -1.141 57.943 59.018 0.109 0.000 1.473 135 C CB 1.406 29.221 27.740 0.124 0.000 1.866 135 C HN 0.814 nan 8.230 nan 0.000 0.465 136 Q N 0.742 120.602 119.800 0.100 0.000 2.260 136 Q HA 0.465 4.804 4.340 -0.002 0.000 0.242 136 Q C -0.329 175.729 176.000 0.097 0.000 0.932 136 Q CA -0.516 55.339 55.803 0.086 0.000 0.891 136 Q CB 1.479 30.262 28.738 0.074 0.000 1.222 136 Q HN 0.741 nan 8.270 nan 0.000 0.453 137 L N 1.652 122.919 121.223 0.073 0.000 2.578 137 L HA -0.083 4.256 4.340 -0.002 0.000 0.279 137 L C 0.499 177.405 176.870 0.059 0.000 1.227 137 L CA 0.933 55.805 54.840 0.054 0.000 0.900 137 L CB 0.099 42.155 42.059 -0.006 0.000 1.144 137 L HN 1.034 nan 8.230 nan 0.000 0.496 138 A N 2.606 125.469 122.820 0.071 0.000 2.945 138 A HA -0.198 4.121 4.320 -0.002 0.000 0.263 138 A C 0.390 178.017 177.584 0.071 0.000 1.293 138 A CA 1.295 53.368 52.037 0.060 0.000 0.944 138 A CB -1.665 17.351 19.000 0.027 0.000 1.093 138 A HN 0.612 nan 8.150 nan 0.000 0.786 139 K N 0.406 120.863 120.400 0.095 0.000 2.123 139 K HA 0.525 4.844 4.320 -0.002 0.000 0.248 139 K C 0.242 176.897 176.600 0.092 0.000 0.969 139 K CA -0.237 56.097 56.287 0.077 0.000 0.882 139 K CB 0.641 33.186 32.500 0.074 0.000 1.080 139 K HN 0.290 nan 8.250 nan 0.000 0.441 140 T N 1.351 115.927 114.554 0.036 0.000 2.867 140 T HA 0.044 4.393 4.350 -0.002 0.000 0.297 140 T C 0.000 174.731 174.700 0.052 0.000 0.989 140 T CA 0.115 62.209 62.100 -0.011 0.000 1.159 140 T CB -0.341 68.419 68.868 -0.180 0.000 0.928 140 T HN 0.406 nan 8.240 nan 0.000 0.538 141 C N 7.807 127.196 119.300 0.149 0.000 2.317 141 C HA 0.357 4.816 4.460 -0.002 0.000 0.306 141 C C -2.235 172.911 174.990 0.260 0.000 1.087 141 C CA -1.949 57.219 59.018 0.251 0.000 1.529 141 C CB -0.219 27.792 27.740 0.451 0.000 1.880 141 C HN 0.619 nan 8.230 nan 0.000 0.417 142 P HA 0.239 nan 4.420 nan 0.000 0.271 142 P C -0.525 176.872 177.300 0.162 0.000 1.233 142 P CA 0.341 63.553 63.100 0.186 0.000 0.764 142 P CB 0.711 32.483 31.700 0.119 0.000 0.825 143 V N 5.125 125.130 119.914 0.152 0.000 2.487 143 V HA 0.266 4.386 4.120 -0.002 0.000 0.298 143 V C 0.187 176.239 176.094 -0.071 0.000 1.028 143 V CA -0.573 61.716 62.300 -0.020 0.000 0.860 143 V CB 1.615 33.579 31.823 0.234 0.000 0.991 143 V HN 0.432 nan 8.190 nan 0.000 0.427 144 Q N 4.428 124.102 119.800 -0.210 0.000 2.257 144 Q HA 0.624 4.963 4.340 -0.002 0.000 0.255 144 Q C -1.099 174.882 176.000 -0.032 0.000 0.920 144 Q CA -0.442 55.297 55.803 -0.106 0.000 0.927 144 Q CB 2.084 30.829 28.738 0.012 0.000 1.229 144 Q HN 0.603 nan 8.270 nan 0.000 0.433 145 L N 2.567 123.778 121.223 -0.019 0.000 2.257 145 L HA 0.431 4.770 4.340 -0.002 0.000 0.290 145 L C -0.962 175.943 176.870 0.059 0.000 1.044 145 L CA -0.552 54.373 54.840 0.141 0.000 0.810 145 L CB 0.352 42.596 42.059 0.310 0.000 1.193 145 L HN 0.508 nan 8.230 nan 0.000 0.425 146 W N 3.811 125.107 121.300 -0.005 0.000 2.573 146 W HA 0.659 5.318 4.660 -0.001 0.000 0.326 146 W C -0.370 176.202 176.519 0.089 0.000 1.049 146 W CA -0.617 56.738 57.345 0.018 0.000 1.220 146 W CB 1.959 31.384 29.460 -0.057 0.000 1.373 146 W HN 0.215 nan 8.180 nan 0.000 0.507 147 V N -0.858 119.249 119.914 0.321 0.000 3.078 147 V HA 0.544 4.663 4.120 -0.002 0.000 0.311 147 V C -0.228 175.991 176.094 0.209 0.000 1.138 147 V CA -0.800 61.656 62.300 0.259 0.000 1.007 147 V CB 2.458 34.404 31.823 0.205 0.000 1.045 147 V HN 0.523 nan 8.190 nan 0.000 0.432 148 D N 0.883 121.387 120.400 0.174 0.000 2.259 148 D HA 0.157 4.796 4.640 -0.002 0.000 0.216 148 D C 0.861 177.235 176.300 0.124 0.000 0.961 148 D CA 1.236 55.315 54.000 0.132 0.000 0.878 148 D CB 0.479 41.335 40.800 0.094 0.000 1.009 148 D HN 0.722 nan 8.370 nan 0.000 0.490 149 S N -0.655 115.142 115.700 0.161 0.000 2.689 149 S HA 0.561 5.031 4.470 -0.002 0.000 0.306 149 S C -0.232 174.472 174.600 0.173 0.000 1.104 149 S CA -0.810 57.497 58.200 0.178 0.000 0.973 149 S CB 2.098 65.433 63.200 0.225 0.000 1.121 149 S HN -0.144 nan 8.310 nan 0.000 0.523 150 T N 3.513 118.127 114.554 0.100 0.000 2.749 150 T HA 0.456 4.805 4.350 -0.002 0.000 0.287 150 T C -2.575 171.954 174.700 -0.285 0.000 0.970 150 T CA -1.114 60.958 62.100 -0.047 0.000 0.980 150 T CB 0.631 69.515 68.868 0.027 0.000 0.924 150 T HN 0.307 nan 8.240 nan 0.000 0.456 151 P HA 0.177 nan 4.420 nan 0.000 0.268 151 P C -2.350 174.640 177.300 -0.516 0.000 1.205 151 P CA -1.179 61.226 63.100 -1.158 0.000 0.771 151 P CB -0.263 30.644 31.700 -1.322 0.000 0.858 152 P HA 0.193 nan 4.420 nan 0.000 0.271 152 P C -2.518 174.721 177.300 -0.102 0.000 1.216 152 P CA -1.599 61.416 63.100 -0.141 0.000 0.776 152 P CB -0.629 31.028 31.700 -0.072 0.000 0.881 153 P HA -0.015 nan 4.420 nan 0.000 0.263 153 P C 1.135 178.417 177.300 -0.030 0.000 1.168 153 P CA 1.617 64.706 63.100 -0.019 0.000 0.759 153 P CB -0.231 31.460 31.700 -0.014 0.000 0.782 154 G N 1.275 110.061 108.800 -0.023 0.000 2.238 154 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.217 154 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.217 154 G C 0.373 175.251 174.900 -0.038 0.000 0.996 154 G CA -0.013 45.070 45.100 -0.028 0.000 0.632 154 G HN 0.625 nan 8.290 nan 0.000 0.503 155 T N 2.784 117.303 114.554 -0.059 0.000 2.946 155 T HA 0.483 4.832 4.350 -0.002 0.000 0.311 155 T C 0.625 175.306 174.700 -0.032 0.000 1.063 155 T CA 0.422 62.466 62.100 -0.094 0.000 1.139 155 T CB 0.702 69.437 68.868 -0.221 0.000 0.994 155 T HN 0.461 nan 8.240 nan 0.000 0.547 156 R N 1.113 121.584 120.500 -0.048 0.000 2.888 156 R HA 0.693 5.032 4.340 -0.002 0.000 0.266 156 R C -1.421 174.864 176.300 -0.025 0.000 1.020 156 R CA -0.938 55.150 56.100 -0.020 0.000 0.963 156 R CB 1.994 32.278 30.300 -0.027 0.000 1.197 156 R HN 0.346 nan 8.270 nan 0.000 0.481 157 V N 1.907 121.827 119.914 0.009 0.000 2.407 157 V HA 0.451 4.570 4.120 -0.002 0.000 0.291 157 V C -0.193 175.943 176.094 0.070 0.000 1.018 157 V CA -0.809 61.516 62.300 0.041 0.000 0.842 157 V CB 1.522 33.410 31.823 0.108 0.000 0.996 157 V HN 0.614 nan 8.190 nan 0.000 0.426 158 R N 3.235 123.780 120.500 0.074 0.000 2.589 158 R HA 0.858 5.197 4.340 -0.002 0.000 0.293 158 R C -0.662 175.705 176.300 0.111 0.000 0.963 158 R CA -0.354 55.793 56.100 0.079 0.000 0.905 158 R CB 1.893 32.219 30.300 0.043 0.000 1.144 158 R HN 0.826 nan 8.270 nan 0.000 0.459 159 A N 4.862 127.742 122.820 0.100 0.000 2.355 159 A HA 0.647 4.966 4.320 -0.002 0.000 0.317 159 A C -1.103 176.483 177.584 0.004 0.000 1.094 159 A CA -0.783 51.262 52.037 0.013 0.000 0.764 159 A CB 1.626 20.543 19.000 -0.139 0.000 1.230 159 A HN 0.797 nan 8.150 nan 0.000 0.448 160 M N 2.268 121.848 119.600 -0.034 0.000 2.433 160 M HA 0.675 5.154 4.480 -0.002 0.000 0.290 160 M C -1.066 175.187 176.300 -0.078 0.000 1.173 160 M CA -0.505 54.780 55.300 -0.024 0.000 0.905 160 M CB 2.023 34.617 32.600 -0.010 0.000 1.692 160 M HN 0.955 nan 8.290 nan 0.000 0.462 161 A N 4.942 127.712 122.820 -0.084 0.000 2.312 161 A HA 0.847 5.166 4.320 -0.002 0.000 0.326 161 A C -0.799 176.669 177.584 -0.193 0.000 1.172 161 A CA -0.752 51.201 52.037 -0.140 0.000 0.821 161 A CB 0.509 19.435 19.000 -0.123 0.000 1.166 161 A HN 0.919 nan 8.150 nan 0.000 0.493 162 I N -1.865 118.578 120.570 -0.211 0.000 3.042 162 I HA 0.657 4.826 4.170 -0.002 0.000 0.310 162 I C -1.308 174.646 176.117 -0.270 0.000 1.117 162 I CA -1.182 59.983 61.300 -0.225 0.000 1.003 162 I CB 1.544 39.489 38.000 -0.092 0.000 1.228 162 I HN 0.547 nan 8.210 nan 0.000 0.443 163 Y N 2.355 122.651 120.300 -0.006 0.000 2.425 163 Y HA 0.169 4.719 4.550 -0.001 0.000 0.331 163 Y C 1.509 177.417 175.900 0.013 0.000 1.157 163 Y CA 0.001 58.106 58.100 0.009 0.000 1.372 163 Y CB 0.779 39.275 38.460 0.060 0.000 1.253 163 Y HN 0.624 nan 8.280 nan 0.000 0.536 164 K N 1.678 122.178 120.400 0.166 0.000 2.062 164 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 164 K C -0.160 176.498 176.600 0.096 0.000 1.051 164 K CA 0.839 57.176 56.287 0.084 0.000 0.941 164 K CB 0.125 32.654 32.500 0.048 0.000 0.719 164 K HN 0.749 nan 8.250 nan 0.000 0.440 165 Q N 0.835 120.719 119.800 0.140 0.000 2.313 165 Q HA -0.009 4.330 4.340 -0.002 0.000 0.266 165 Q C 1.099 177.137 176.000 0.065 0.000 0.989 165 Q CA -0.059 55.803 55.803 0.097 0.000 0.890 165 Q CB 1.528 30.351 28.738 0.140 0.000 1.200 165 Q HN 0.309 nan 8.270 nan 0.000 0.396 166 S N 2.244 117.951 115.700 0.010 0.000 2.383 166 S HA -0.255 4.214 4.470 -0.002 0.000 0.229 166 S C 1.631 176.200 174.600 -0.052 0.000 1.030 166 S CA 1.424 59.621 58.200 -0.005 0.000 1.002 166 S CB -0.129 63.063 63.200 -0.014 0.000 0.829 166 S HN 0.790 nan 8.310 nan 0.000 0.467 167 Q N 0.587 120.296 119.800 -0.152 0.000 2.437 167 Q HA -0.141 4.198 4.340 -0.002 0.000 0.210 167 Q C 0.789 176.544 176.000 -0.408 0.000 0.972 167 Q CA 1.362 56.997 55.803 -0.281 0.000 0.903 167 Q CB -0.639 27.881 28.738 -0.364 0.000 0.967 167 Q HN 0.782 nan 8.270 nan 0.000 0.486 168 H N -0.833 118.229 119.070 -0.014 0.000 2.986 168 H HA 0.270 4.825 4.556 -0.001 0.000 0.267 168 H C 1.452 176.851 175.328 0.118 0.000 1.072 168 H CA 0.014 56.044 56.048 -0.031 0.000 1.202 168 H CB 0.344 29.982 29.762 -0.207 0.000 1.535 168 H HN 0.212 nan 8.280 nan 0.000 0.522 169 M N 1.399 121.113 119.600 0.190 0.000 2.296 169 M HA -0.110 4.369 4.480 -0.002 0.000 0.265 169 M C 1.841 178.223 176.300 0.138 0.000 1.064 169 M CA 1.571 56.978 55.300 0.178 0.000 1.109 169 M CB 0.065 32.722 32.600 0.096 0.000 1.396 169 M HN 0.157 nan 8.290 nan 0.000 0.430 170 T N -2.328 112.292 114.554 0.109 0.000 3.148 170 T HA 0.019 4.368 4.350 -0.002 0.000 0.253 170 T C 0.455 175.226 174.700 0.118 0.000 1.134 170 T CA -0.064 62.089 62.100 0.088 0.000 1.051 170 T CB -0.323 68.579 68.868 0.057 0.000 0.959 170 T HN 0.503 nan 8.240 nan 0.000 0.525 171 E N 1.486 121.795 120.200 0.182 0.000 2.200 171 E HA 0.396 4.745 4.350 -0.002 0.000 0.283 171 E C -0.660 176.068 176.600 0.214 0.000 1.015 171 E CA -0.783 55.738 56.400 0.201 0.000 0.819 171 E CB 1.322 31.148 29.700 0.211 0.000 1.081 171 E HN 0.090 nan 8.360 nan 0.000 0.397 172 V N 4.668 124.651 119.914 0.116 0.000 2.599 172 V HA -0.040 4.079 4.120 -0.002 0.000 0.300 172 V C 0.205 176.279 176.094 -0.033 0.000 1.034 172 V CA -0.148 62.152 62.300 -0.001 0.000 1.115 172 V CB 0.930 32.724 31.823 -0.048 0.000 0.934 172 V HN 0.489 nan 8.190 nan 0.000 0.485 173 V N 7.541 127.319 119.914 -0.227 0.000 2.488 173 V HA 0.465 4.584 4.120 -0.002 0.000 0.277 173 V C 0.431 176.396 176.094 -0.215 0.000 1.046 173 V CA -0.101 62.012 62.300 -0.312 0.000 0.986 173 V CB 0.420 31.924 31.823 -0.531 0.000 0.989 173 V HN 1.088 nan 8.190 nan 0.000 0.475 174 R N 3.858 124.318 120.500 -0.067 0.000 2.795 174 R HA 0.653 4.992 4.340 -0.002 0.000 0.268 174 R C -0.774 175.572 176.300 0.076 0.000 1.041 174 R CA -1.196 54.898 56.100 -0.010 0.000 0.927 174 R CB 1.627 31.915 30.300 -0.020 0.000 1.235 174 R HN 0.414 nan 8.270 nan 0.000 0.463 175 R N 0.313 120.881 120.500 0.113 0.000 2.641 175 R HA 0.176 4.515 4.340 -0.002 0.000 0.269 175 R C 0.403 176.777 176.300 0.123 0.000 1.074 175 R CA -0.047 56.126 56.100 0.121 0.000 1.133 175 R CB 0.471 30.843 30.300 0.120 0.000 1.029 175 R HN 0.784 nan 8.270 nan 0.000 0.488 176 C N 1.416 120.807 119.300 0.152 0.000 2.639 176 C HA 0.244 4.703 4.460 -0.002 0.000 0.360 176 C C -1.182 173.873 174.990 0.108 0.000 1.351 176 C CA -1.554 57.544 59.018 0.133 0.000 2.408 176 C CB 0.426 28.263 27.740 0.161 0.000 2.517 176 C HN 0.605 nan 8.230 nan 0.000 0.696 177 P HA -0.133 nan 4.420 nan 0.000 0.217 177 P C 1.449 178.786 177.300 0.060 0.000 1.150 177 P CA 2.105 65.242 63.100 0.061 0.000 0.832 177 P CB -0.301 31.430 31.700 0.052 0.000 0.787 178 H N -0.728 118.315 119.070 -0.045 0.000 2.293 178 H HA -0.138 4.417 4.556 -0.002 0.000 0.300 178 H C 1.875 177.127 175.328 -0.126 0.000 1.082 178 H CA 2.000 57.974 56.048 -0.123 0.000 1.308 178 H CB -1.005 28.618 29.762 -0.233 0.000 1.375 178 H HN 0.208 nan 8.280 nan 0.000 0.495 179 H N -0.395 118.547 119.070 -0.214 0.000 2.423 179 H HA -0.036 4.519 4.556 -0.002 0.000 0.297 179 H C 2.207 177.448 175.328 -0.145 0.000 1.075 179 H CA 1.031 56.922 56.048 -0.261 0.000 1.342 179 H CB 0.159 29.872 29.762 -0.080 0.000 1.395 179 H HN 0.520 nan 8.280 nan 0.000 0.530 180 E N 0.890 121.110 120.200 0.034 0.000 2.204 180 E HA -0.166 4.183 4.350 -0.002 0.000 0.195 180 E C 1.488 178.079 176.600 -0.016 0.000 0.990 180 E CA 0.776 57.190 56.400 0.022 0.000 0.821 180 E CB 0.178 29.901 29.700 0.039 0.000 0.750 180 E HN 0.463 nan 8.360 nan 0.000 0.477 181 R N -0.728 119.740 120.500 -0.053 0.000 2.334 181 R HA 0.064 4.403 4.340 -0.002 0.000 0.212 181 R C 2.291 178.546 176.300 -0.075 0.000 0.897 181 R CA 0.471 56.541 56.100 -0.049 0.000 1.056 181 R CB 0.162 30.448 30.300 -0.023 0.000 1.046 181 R HN 0.282 nan 8.270 nan 0.000 0.513 182 C N 0.027 119.243 119.300 -0.139 0.000 2.576 182 C HA 0.193 4.652 4.460 -0.002 0.000 0.267 182 C C 0.541 175.503 174.990 -0.047 0.000 1.364 182 C CA -0.628 58.308 59.018 -0.136 0.000 1.723 182 C CB -0.856 26.720 27.740 -0.275 0.000 1.778 182 C HN 0.327 nan 8.230 nan 0.000 0.572 183 S N 2.515 118.194 115.700 -0.035 0.000 3.436 183 S HA -0.154 4.315 4.470 -0.002 0.000 0.393 183 S C -0.253 174.340 174.600 -0.012 0.000 0.914 183 S CA 1.221 59.409 58.200 -0.021 0.000 1.317 183 S CB -1.562 61.629 63.200 -0.016 0.000 0.920 183 S HN 1.003 nan 8.310 nan 0.000 0.564 184 D N -0.579 119.815 120.400 -0.011 0.000 2.615 184 D HA 0.306 4.945 4.640 -0.002 0.000 0.236 184 D C 0.389 176.679 176.300 -0.016 0.000 1.233 184 D CA -0.201 53.798 54.000 -0.003 0.000 0.829 184 D CB 0.213 41.019 40.800 0.009 0.000 1.024 184 D HN 0.357 nan 8.370 nan 0.000 0.490 185 S N 0.966 116.649 115.700 -0.027 0.000 2.558 185 S HA -0.024 4.446 4.470 -0.002 0.000 0.291 185 S C 0.861 175.441 174.600 -0.033 0.000 1.306 185 S CA -0.078 58.095 58.200 -0.044 0.000 1.056 185 S CB 0.553 63.726 63.200 -0.045 0.000 0.836 185 S HN 0.366 nan 8.310 nan 0.000 0.504 186 D N 2.283 122.658 120.400 -0.041 0.000 2.340 186 D HA 0.225 4.864 4.640 -0.002 0.000 0.217 186 D C 1.267 177.557 176.300 -0.016 0.000 1.081 186 D CA 0.591 54.581 54.000 -0.018 0.000 0.842 186 D CB -0.472 40.327 40.800 -0.003 0.000 0.934 186 D HN 0.889 nan 8.370 nan 0.000 0.511 187 G N -0.037 108.745 108.800 -0.030 0.000 2.213 187 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.236 187 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.236 187 G C 0.735 175.619 174.900 -0.027 0.000 0.991 187 G CA 0.393 45.479 45.100 -0.024 0.000 0.629 187 G HN 0.412 nan 8.290 nan 0.000 0.517 188 L N -0.323 120.878 121.223 -0.036 0.000 2.815 188 L HA 0.581 4.921 4.340 -0.002 0.000 0.241 188 L C 1.697 178.463 176.870 -0.174 0.000 1.047 188 L CA 0.476 55.302 54.840 -0.023 0.000 0.939 188 L CB 0.165 42.276 42.059 0.086 0.000 1.490 188 L HN 0.382 nan 8.230 nan 0.000 0.510 189 A N 1.932 124.538 122.820 -0.356 0.000 2.492 189 A HA 0.410 4.729 4.320 -0.002 0.000 0.254 189 A C -2.316 174.914 177.584 -0.590 0.000 1.091 189 A CA -0.798 50.671 52.037 -0.946 0.000 0.768 189 A CB -0.633 17.919 19.000 -0.746 0.000 1.028 189 A HN -0.054 nan 8.150 nan 0.000 0.498 190 P HA 0.139 nan 4.420 nan 0.000 0.271 190 P C -1.808 175.382 177.300 -0.182 0.000 1.218 190 P CA -1.264 61.654 63.100 -0.304 0.000 0.780 190 P CB 0.259 31.823 31.700 -0.227 0.000 0.901 191 P HA -0.213 nan 4.420 nan 0.000 0.219 191 P C 1.162 178.466 177.300 0.007 0.000 1.146 191 P CA 1.510 64.584 63.100 -0.044 0.000 0.808 191 P CB -0.071 31.613 31.700 -0.027 0.000 0.779 192 Q N -0.695 119.121 119.800 0.026 0.000 2.378 192 Q HA -0.103 4.236 4.340 -0.002 0.000 0.205 192 Q C 0.633 176.692 176.000 0.099 0.000 0.954 192 Q CA 0.872 56.716 55.803 0.068 0.000 0.901 192 Q CB -1.153 27.625 28.738 0.067 0.000 0.981 192 Q HN 0.440 nan 8.270 nan 0.000 0.483 193 H N 1.196 120.214 119.070 -0.086 0.000 2.848 193 H HA 0.039 4.595 4.556 -0.001 0.000 0.317 193 H C 0.927 176.291 175.328 0.060 0.000 1.046 193 H CA -0.163 55.889 56.048 0.008 0.000 1.470 193 H CB 1.676 31.363 29.762 -0.125 0.000 1.483 193 H HN 0.128 nan 8.280 nan 0.000 0.548 194 L N 5.357 126.691 121.223 0.185 0.000 2.005 194 L HA 0.023 4.362 4.340 -0.002 0.000 0.207 194 L C 0.642 177.568 176.870 0.093 0.000 1.072 194 L CA 1.583 56.499 54.840 0.128 0.000 0.744 194 L CB 0.106 42.232 42.059 0.111 0.000 0.895 194 L HN 0.480 nan 8.230 nan 0.000 0.433 195 I N 0.886 121.510 120.570 0.090 0.000 2.342 195 I HA 0.247 4.416 4.170 -0.002 0.000 0.291 195 I C 0.048 176.285 176.117 0.200 0.000 1.010 195 I CA -0.292 60.988 61.300 -0.033 0.000 1.308 195 I CB 0.840 38.774 38.000 -0.110 0.000 1.400 195 I HN 0.148 nan 8.210 nan 0.000 0.488 196 R N 4.352 124.945 120.500 0.156 0.000 2.832 196 R HA 0.778 5.117 4.340 -0.002 0.000 0.271 196 R C -1.232 175.207 176.300 0.232 0.000 0.996 196 R CA -0.986 55.293 56.100 0.298 0.000 0.977 196 R CB 2.574 32.979 30.300 0.175 0.000 1.168 196 R HN 0.310 nan 8.270 nan 0.000 0.482 197 V N 1.911 121.923 119.914 0.163 0.000 2.513 197 V HA 0.232 4.351 4.120 -0.002 0.000 0.299 197 V C -0.238 175.861 176.094 0.007 0.000 1.035 197 V CA -0.686 61.595 62.300 -0.031 0.000 0.889 197 V CB 1.684 33.395 31.823 -0.186 0.000 0.988 197 V HN 0.798 nan 8.190 nan 0.000 0.440 198 E N 2.617 122.812 120.200 -0.008 0.000 2.222 198 E HA 0.693 5.042 4.350 -0.002 0.000 0.267 198 E C 0.716 177.306 176.600 -0.017 0.000 0.963 198 E CA -0.409 56.005 56.400 0.023 0.000 0.837 198 E CB 1.662 31.401 29.700 0.066 0.000 1.183 198 E HN 0.946 nan 8.360 nan 0.000 0.403 199 G N 1.607 110.400 108.800 -0.012 0.000 2.143 199 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.248 199 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.248 199 G C -0.323 174.527 174.900 -0.083 0.000 0.991 199 G CA 0.319 45.393 45.100 -0.042 0.000 0.689 199 G HN 0.579 nan 8.290 nan 0.000 0.522 200 N N -0.155 118.498 118.700 -0.079 0.000 2.519 200 N HA 0.404 5.143 4.740 -0.002 0.000 0.286 200 N C 1.304 176.771 175.510 -0.071 0.000 1.079 200 N CA -0.683 52.309 53.050 -0.098 0.000 0.878 200 N CB 1.170 39.575 38.487 -0.137 0.000 1.375 200 N HN 0.015 nan 8.380 nan 0.000 0.514 201 L N 2.292 123.478 121.223 -0.062 0.000 2.275 201 L HA 0.050 4.389 4.340 -0.002 0.000 0.215 201 L C 1.708 178.549 176.870 -0.049 0.000 1.119 201 L CA 0.805 55.618 54.840 -0.044 0.000 0.790 201 L CB 0.033 42.068 42.059 -0.040 0.000 0.919 201 L HN 0.345 nan 8.230 nan 0.000 0.443 202 R N -0.461 119.998 120.500 -0.068 0.000 2.334 202 R HA 0.120 4.459 4.340 -0.002 0.000 0.220 202 R C 0.414 176.659 176.300 -0.091 0.000 0.917 202 R CA -0.262 55.796 56.100 -0.070 0.000 1.073 202 R CB 0.284 30.540 30.300 -0.073 0.000 1.056 202 R HN 0.055 nan 8.270 nan 0.000 0.506 203 V N 1.804 121.652 119.914 -0.109 0.000 2.788 203 V HA -0.069 4.050 4.120 -0.002 0.000 0.307 203 V C -0.063 175.913 176.094 -0.197 0.000 1.069 203 V CA 0.741 62.930 62.300 -0.185 0.000 1.173 203 V CB 0.888 32.593 31.823 -0.197 0.000 0.925 203 V HN 0.273 nan 8.190 nan 0.000 0.492 204 E N 4.128 124.138 120.200 -0.316 0.000 2.331 204 E HA 0.436 4.785 4.350 -0.002 0.000 0.275 204 E C -1.989 174.362 176.600 -0.413 0.000 0.895 204 E CA -0.574 55.689 56.400 -0.229 0.000 0.753 204 E CB 2.354 31.985 29.700 -0.114 0.000 1.216 204 E HN 0.677 nan 8.360 nan 0.000 0.434 205 Y N 1.369 121.609 120.300 -0.100 0.000 2.352 205 Y HA 0.434 4.983 4.550 -0.002 0.000 0.339 205 Y C -0.567 175.311 175.900 -0.037 0.000 0.992 205 Y CA -0.870 57.133 58.100 -0.163 0.000 1.100 205 Y CB 1.317 39.479 38.460 -0.496 0.000 1.192 205 Y HN 0.331 nan 8.280 nan 0.000 0.458 206 L N 4.099 125.456 121.223 0.223 0.000 2.322 206 L HA 0.509 4.848 4.340 -0.002 0.000 0.281 206 L C -0.930 176.133 176.870 0.322 0.000 1.014 206 L CA -0.254 54.713 54.840 0.212 0.000 0.815 206 L CB 1.352 43.488 42.059 0.129 0.000 1.247 206 L HN 0.579 nan 8.230 nan 0.000 0.421 207 D N 3.684 124.236 120.400 0.252 0.000 2.460 207 D HA 0.094 4.733 4.640 -0.002 0.000 0.268 207 D C -0.810 175.615 176.300 0.208 0.000 1.153 207 D CA -0.335 53.817 54.000 0.252 0.000 0.929 207 D CB 0.501 41.415 40.800 0.189 0.000 1.015 207 D HN 0.593 nan 8.370 nan 0.000 0.502 208 D N 1.622 122.129 120.400 0.180 0.000 2.586 208 D HA -0.114 4.526 4.640 -0.002 0.000 0.234 208 D C 1.539 177.892 176.300 0.090 0.000 1.132 208 D CA 0.312 54.369 54.000 0.096 0.000 0.860 208 D CB 0.947 41.769 40.800 0.036 0.000 1.159 208 D HN 0.449 nan 8.370 nan 0.000 0.490 209 R N 4.369 124.903 120.500 0.058 0.000 2.139 209 R HA -0.199 4.140 4.340 -0.002 0.000 0.243 209 R C 1.486 177.765 176.300 -0.034 0.000 1.145 209 R CA 2.016 58.160 56.100 0.072 0.000 0.976 209 R CB -0.812 29.514 30.300 0.044 0.000 0.866 209 R HN 0.656 nan 8.270 nan 0.000 0.449 210 N N -1.458 117.088 118.700 -0.256 0.000 2.606 210 N HA -0.076 4.663 4.740 -0.002 0.000 0.208 210 N C 1.955 176.867 175.510 -0.998 0.000 1.046 210 N CA 1.724 54.471 53.050 -0.506 0.000 0.891 210 N CB -0.041 38.304 38.487 -0.237 0.000 1.344 210 N HN 0.576 nan 8.380 nan 0.000 0.437 211 T N -1.666 112.506 114.554 -0.637 0.000 3.081 211 T HA 0.102 4.451 4.350 -0.002 0.000 0.255 211 T C 0.443 174.859 174.700 -0.473 0.000 1.113 211 T CA 0.102 61.880 62.100 -0.537 0.000 1.082 211 T CB -0.365 68.381 68.868 -0.204 0.000 0.939 211 T HN 0.118 nan 8.240 nan 0.000 0.506 212 F N -0.201 119.763 119.950 0.024 0.000 2.825 212 F HA -0.190 4.336 4.527 -0.002 0.000 0.358 212 F C 0.635 176.436 175.800 0.002 0.000 0.639 212 F CA -0.169 57.848 58.000 0.029 0.000 1.153 212 F CB -2.373 36.634 39.000 0.012 0.000 1.610 212 F HN 0.251 nan 8.300 nan 0.000 0.305 213 R N 0.625 121.169 120.500 0.074 0.000 2.594 213 R HA 0.380 4.719 4.340 -0.002 0.000 0.272 213 R C 0.227 176.581 176.300 0.089 0.000 1.074 213 R CA -0.265 55.830 56.100 -0.009 0.000 1.105 213 R CB 0.409 30.695 30.300 -0.023 0.000 1.008 213 R HN 0.401 nan 8.270 nan 0.000 0.472 214 H N -0.143 118.886 119.070 -0.067 0.000 2.481 214 H HA 0.301 4.856 4.556 -0.001 0.000 0.339 214 H C -0.002 175.342 175.328 0.027 0.000 1.131 214 H CA -0.604 55.365 56.048 -0.132 0.000 1.301 214 H CB 1.530 30.955 29.762 -0.561 0.000 1.476 214 H HN 0.653 nan 8.280 nan 0.000 0.529 215 S N 1.225 117.117 115.700 0.321 0.000 2.596 215 S HA 0.478 4.948 4.470 -0.002 0.000 0.270 215 S C -1.373 173.380 174.600 0.256 0.000 1.155 215 S CA -0.947 57.392 58.200 0.233 0.000 0.827 215 S CB 1.868 65.141 63.200 0.122 0.000 1.130 215 S HN 0.424 nan 8.310 nan 0.000 0.467 216 V N 1.007 120.996 119.914 0.125 0.000 2.588 216 V HA 0.882 5.001 4.120 -0.002 0.000 0.304 216 V C -1.151 174.904 176.094 -0.064 0.000 1.042 216 V CA -0.494 61.748 62.300 -0.097 0.000 0.877 216 V CB 1.471 33.225 31.823 -0.116 0.000 0.996 216 V HN 1.172 nan 8.190 nan 0.000 0.425 217 V N 7.517 127.332 119.914 -0.166 0.000 2.709 217 V HA 0.882 5.001 4.120 -0.002 0.000 0.308 217 V C -0.908 175.112 176.094 -0.124 0.000 1.062 217 V CA 0.136 62.385 62.300 -0.084 0.000 0.901 217 V CB 2.229 34.020 31.823 -0.053 0.000 1.003 217 V HN 1.298 nan 8.190 nan 0.000 0.425 218 V N 3.868 123.735 119.914 -0.079 0.000 2.962 218 V HA 0.815 4.934 4.120 -0.002 0.000 0.313 218 V C -2.891 173.167 176.094 -0.060 0.000 1.099 218 V CA -2.746 59.497 62.300 -0.096 0.000 0.971 218 V CB 1.822 33.570 31.823 -0.125 0.000 1.028 218 V HN 0.736 nan 8.190 nan 0.000 0.430 219 P HA 0.161 nan 4.420 nan 0.000 0.268 219 P C -1.164 176.115 177.300 -0.034 0.000 1.205 219 P CA 0.237 63.314 63.100 -0.039 0.000 0.771 219 P CB 0.030 31.698 31.700 -0.054 0.000 0.858 220 Y N 2.632 122.868 120.300 -0.107 0.000 2.359 220 Y HA 0.205 4.754 4.550 -0.002 0.000 0.330 220 Y C 0.191 176.024 175.900 -0.111 0.000 1.143 220 Y CA 0.381 58.413 58.100 -0.114 0.000 1.318 220 Y CB 0.542 38.915 38.460 -0.144 0.000 1.234 220 Y HN 0.288 nan 8.280 nan 0.000 0.522 221 E N 7.771 127.425 120.200 -0.909 0.000 2.222 221 E HA 0.358 4.708 4.350 -0.002 0.000 0.267 221 E C -2.642 173.360 176.600 -0.998 0.000 0.884 221 E CA -2.448 53.535 56.400 -0.695 0.000 0.764 221 E CB 1.746 31.206 29.700 -0.399 0.000 1.169 221 E HN 0.498 nan 8.360 nan 0.000 0.413 222 P HA 0.189 nan 4.420 nan 0.000 0.272 222 P C -2.463 174.679 177.300 -0.262 0.000 1.240 222 P CA -1.133 61.814 63.100 -0.255 0.000 0.791 222 P CB -0.248 31.429 31.700 -0.039 0.000 0.978 223 P HA 0.042 nan 4.420 nan 0.000 0.269 223 P C -0.006 177.199 177.300 -0.158 0.000 1.215 223 P CA 0.239 63.218 63.100 -0.203 0.000 0.780 223 P CB 0.308 31.890 31.700 -0.198 0.000 0.898 224 E N 0.123 120.231 120.200 -0.154 0.000 2.428 224 E HA 0.083 4.432 4.350 -0.002 0.000 0.257 224 E C -0.103 176.441 176.600 -0.093 0.000 1.197 224 E CA -0.486 55.844 56.400 -0.116 0.000 0.974 224 E CB 0.280 29.914 29.700 -0.109 0.000 0.976 224 E HN 0.263 nan 8.360 nan 0.000 0.463 225 V N -0.500 119.371 119.914 -0.071 0.000 2.557 225 V HA 0.216 4.335 4.120 -0.002 0.000 0.301 225 V C 1.231 177.294 176.094 -0.052 0.000 1.026 225 V CA 0.481 62.748 62.300 -0.054 0.000 1.137 225 V CB -0.311 31.487 31.823 -0.042 0.000 0.917 225 V HN 0.990 nan 8.190 nan 0.000 0.484 226 G N 2.402 111.175 108.800 -0.045 0.000 2.179 226 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.260 226 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.260 226 G C 0.326 175.194 174.900 -0.053 0.000 0.977 226 G CA 0.363 45.440 45.100 -0.038 0.000 0.641 226 G HN 1.434 nan 8.290 nan 0.000 0.533 227 S N -0.482 115.167 115.700 -0.084 0.000 2.509 227 S HA 0.585 5.054 4.470 -0.002 0.000 0.297 227 S C 0.485 174.979 174.600 -0.177 0.000 1.118 227 S CA -0.184 57.937 58.200 -0.131 0.000 1.074 227 S CB 1.289 64.393 63.200 -0.161 0.000 1.038 227 S HN 0.102 nan 8.310 nan 0.000 0.498 228 D N 1.430 121.671 120.400 -0.265 0.000 2.339 228 D HA 0.207 4.846 4.640 -0.002 0.000 0.217 228 D C 0.284 176.117 176.300 -0.779 0.000 1.050 228 D CA 0.369 54.145 54.000 -0.372 0.000 0.856 228 D CB -0.169 40.486 40.800 -0.242 0.000 0.922 228 D HN 0.600 nan 8.370 nan 0.000 0.518 229 C N -2.447 116.405 119.300 -0.747 0.000 3.285 229 C HA 0.680 5.139 4.460 -0.002 0.000 0.325 229 C C -0.439 174.260 174.990 -0.484 0.000 1.304 229 C CA -0.843 57.642 59.018 -0.887 0.000 1.319 229 C CB 1.399 28.093 27.740 -1.743 0.000 1.640 229 C HN -0.026 nan 8.230 nan 0.000 0.477 230 T N 2.545 116.879 114.554 -0.368 0.000 2.771 230 T HA 0.615 4.964 4.350 -0.002 0.000 0.281 230 T C -0.050 174.517 174.700 -0.223 0.000 0.982 230 T CA 0.082 62.011 62.100 -0.285 0.000 0.978 230 T CB 1.257 69.929 68.868 -0.327 0.000 0.930 230 T HN 0.868 nan 8.240 nan 0.000 0.447 231 T N 4.345 118.772 114.554 -0.211 0.000 2.795 231 T HA 0.562 4.911 4.350 -0.002 0.000 0.282 231 T C 0.134 174.713 174.700 -0.201 0.000 0.980 231 T CA -0.500 61.510 62.100 -0.151 0.000 1.012 231 T CB 0.466 69.277 68.868 -0.096 0.000 0.936 231 T HN 0.414 nan 8.240 nan 0.000 0.457 232 I N 2.626 123.107 120.570 -0.148 0.000 2.412 232 I HA 0.309 4.478 4.170 -0.002 0.000 0.296 232 I C 0.175 176.194 176.117 -0.163 0.000 0.987 232 I CA -0.869 60.264 61.300 -0.279 0.000 1.180 232 I CB 1.366 39.126 38.000 -0.400 0.000 1.340 232 I HN 0.624 nan 8.210 nan 0.000 0.455 233 H N 5.728 124.628 119.070 -0.283 0.000 2.741 233 H HA 0.300 4.856 4.556 -0.002 0.000 0.282 233 H C -1.145 174.054 175.328 -0.215 0.000 1.122 233 H CA -0.593 55.359 56.048 -0.159 0.000 1.293 233 H CB 0.533 30.245 29.762 -0.083 0.000 1.415 233 H HN 0.397 nan 8.280 nan 0.000 0.472 234 Y N 1.756 122.146 120.300 0.151 0.000 2.335 234 Y HA 0.176 4.725 4.550 -0.001 0.000 0.323 234 Y C 0.572 176.486 175.900 0.024 0.000 1.224 234 Y CA -0.436 57.692 58.100 0.047 0.000 1.241 234 Y CB 0.973 39.447 38.460 0.023 0.000 1.235 234 Y HN 0.576 nan 8.280 nan 0.000 0.492 235 N N 0.675 119.436 118.700 0.102 0.000 2.238 235 N HA 0.366 5.105 4.740 -0.002 0.000 0.302 235 N C -1.989 173.447 175.510 -0.123 0.000 1.072 235 N CA -0.823 52.266 53.050 0.065 0.000 0.792 235 N CB 1.554 40.079 38.487 0.064 0.000 1.425 235 N HN 0.432 nan 8.380 nan 0.000 0.478 236 Y N 1.548 121.916 120.300 0.113 0.000 2.335 236 Y HA 0.310 4.859 4.550 -0.001 0.000 0.338 236 Y C 0.618 176.529 175.900 0.019 0.000 0.977 236 Y CA -0.755 57.388 58.100 0.072 0.000 1.114 236 Y CB 1.385 39.880 38.460 0.058 0.000 1.182 236 Y HN 0.424 nan 8.280 nan 0.000 0.463 237 M N 1.890 121.551 119.600 0.101 0.000 2.419 237 M HA 0.210 4.689 4.480 -0.002 0.000 0.252 237 M C -0.688 175.524 176.300 -0.146 0.000 1.143 237 M CA 0.185 55.473 55.300 -0.019 0.000 0.985 237 M CB -0.616 31.977 32.600 -0.011 0.000 1.489 237 M HN 0.520 nan 8.290 nan 0.000 0.484 238 C N 0.539 119.807 119.300 -0.053 0.000 2.888 238 C HA 0.478 4.937 4.460 -0.002 0.000 0.308 238 C C 0.252 175.251 174.990 0.014 0.000 1.213 238 C CA -1.321 57.652 59.018 -0.076 0.000 1.461 238 C CB 2.038 29.822 27.740 0.072 0.000 1.934 238 C HN 0.370 nan 8.230 nan 0.000 0.474 239 N N 1.075 119.799 118.700 0.041 0.000 2.453 239 N HA 0.087 4.826 4.740 -0.002 0.000 0.253 239 N C 1.087 176.635 175.510 0.064 0.000 1.252 239 N CA 0.189 53.276 53.050 0.062 0.000 0.917 239 N CB 1.074 39.614 38.487 0.088 0.000 1.117 239 N HN 0.677 nan 8.380 nan 0.000 0.442 240 S N 0.511 116.232 115.700 0.035 0.000 2.402 240 S HA -0.171 4.298 4.470 -0.002 0.000 0.233 240 S C 1.817 176.446 174.600 0.048 0.000 1.030 240 S CA 1.639 59.858 58.200 0.033 0.000 1.003 240 S CB -0.175 63.025 63.200 0.000 0.000 0.813 240 S HN 0.769 nan 8.310 nan 0.000 0.477 241 S N -0.215 115.515 115.700 0.051 0.000 2.561 241 S HA 0.054 4.523 4.470 -0.002 0.000 0.225 241 S C 0.715 175.351 174.600 0.060 0.000 0.977 241 S CA -0.222 58.006 58.200 0.047 0.000 0.926 241 S CB -0.895 62.332 63.200 0.045 0.000 0.769 241 S HN 0.413 nan 8.310 nan 0.000 0.533 242 C N 3.591 122.947 119.300 0.093 0.000 2.519 242 C HA 0.170 4.629 4.460 -0.002 0.000 0.402 242 C C 0.931 175.969 174.990 0.080 0.000 1.475 242 C CA -0.237 58.854 59.018 0.122 0.000 1.504 242 C CB -1.848 26.013 27.740 0.201 0.000 2.454 242 C HN 0.610 nan 8.230 nan 0.000 0.615 243 M N 3.301 122.933 119.600 0.055 0.000 2.239 243 M HA 0.261 4.740 4.480 -0.002 0.000 0.348 243 M C 1.437 177.758 176.300 0.036 0.000 1.239 243 M CA 1.496 56.812 55.300 0.028 0.000 1.114 243 M CB 0.229 32.835 32.600 0.010 0.000 1.641 243 M HN 1.009 nan 8.290 nan 0.000 0.453 244 G N 2.013 110.826 108.800 0.021 0.000 2.184 244 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.264 244 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.264 244 G C 0.282 175.211 174.900 0.048 0.000 0.975 244 G CA 0.186 45.302 45.100 0.026 0.000 0.642 244 G HN 0.996 nan 8.290 nan 0.000 0.536 245 G N -1.055 107.785 108.800 0.066 0.000 3.267 245 G HA2 0.534 4.493 3.960 -0.002 0.000 0.200 245 G HA3 0.534 4.493 3.960 -0.002 0.000 0.200 245 G C 1.330 176.298 174.900 0.112 0.000 1.603 245 G CA 0.437 45.597 45.100 0.100 0.000 0.753 245 G HN 0.233 nan 8.290 nan 0.000 0.755 246 M N -0.138 119.551 119.600 0.148 0.000 2.213 246 M HA 0.027 4.506 4.480 -0.002 0.000 0.263 246 M C 0.884 177.203 176.300 0.030 0.000 1.062 246 M CA 1.116 56.534 55.300 0.196 0.000 1.105 246 M CB -0.397 32.320 32.600 0.195 0.000 1.385 246 M HN 0.499 nan 8.290 nan 0.000 0.417 247 N N 0.895 119.602 118.700 0.013 0.000 2.727 247 N HA -0.210 4.530 4.740 -0.002 0.000 0.249 247 N C -0.554 174.921 175.510 -0.058 0.000 1.048 247 N CA 0.558 53.585 53.050 -0.039 0.000 0.714 247 N CB -0.458 37.974 38.487 -0.092 0.000 0.959 247 N HN 0.400 nan 8.380 nan 0.000 0.544 248 R N -3.260 117.231 120.500 -0.015 0.000 3.954 248 R HA -0.244 4.095 4.340 -0.002 0.000 0.422 248 R C -0.622 175.661 176.300 -0.028 0.000 1.091 248 R CA 1.317 57.410 56.100 -0.013 0.000 1.168 248 R CB -1.364 28.928 30.300 -0.013 0.000 1.752 248 R HN 0.436 nan 8.270 nan 0.000 0.547 249 R N 1.547 122.013 120.500 -0.057 0.000 2.298 249 R HA 0.233 4.572 4.340 -0.002 0.000 0.310 249 R C -2.243 174.107 176.300 0.085 0.000 1.068 249 R CA -1.723 54.342 56.100 -0.059 0.000 0.957 249 R CB 0.552 30.652 30.300 -0.333 0.000 1.003 249 R HN -0.119 nan 8.270 nan 0.000 0.454 250 P HA 0.032 nan 4.420 nan 0.000 0.269 250 P C -0.415 176.939 177.300 0.089 0.000 1.209 250 P CA -0.016 63.110 63.100 0.043 0.000 0.776 250 P CB 0.530 32.235 31.700 0.008 0.000 0.876 251 I N -0.809 119.751 120.570 -0.018 0.000 2.910 251 I HA 0.602 4.771 4.170 -0.002 0.000 0.310 251 I C -1.056 174.980 176.117 -0.135 0.000 1.043 251 I CA -1.324 59.924 61.300 -0.086 0.000 1.053 251 I CB 1.669 39.565 38.000 -0.174 0.000 1.242 251 I HN 0.034 nan 8.210 nan 0.000 0.452 252 L N 2.109 123.239 121.223 -0.155 0.000 2.334 252 L HA 0.545 4.884 4.340 -0.002 0.000 0.276 252 L C -0.353 176.352 176.870 -0.275 0.000 1.014 252 L CA -0.590 54.129 54.840 -0.202 0.000 0.815 252 L CB 2.097 44.079 42.059 -0.128 0.000 1.268 252 L HN 0.658 nan 8.230 nan 0.000 0.428 253 T N 3.414 117.677 114.554 -0.485 0.000 2.767 253 T HA 0.580 4.929 4.350 -0.002 0.000 0.284 253 T C -0.133 174.317 174.700 -0.417 0.000 0.973 253 T CA -0.228 61.575 62.100 -0.495 0.000 0.996 253 T CB 0.893 69.295 68.868 -0.776 0.000 0.927 253 T HN 0.252 nan 8.240 nan 0.000 0.456 254 I N 4.461 124.915 120.570 -0.192 0.000 2.354 254 I HA 0.395 4.564 4.170 -0.002 0.000 0.292 254 I C -0.355 175.775 176.117 0.022 0.000 0.989 254 I CA -0.883 60.384 61.300 -0.055 0.000 1.188 254 I CB 1.219 39.213 38.000 -0.010 0.000 1.342 254 I HN 0.336 nan 8.210 nan 0.000 0.457 255 I N 5.550 126.206 120.570 0.143 0.000 2.339 255 I HA 0.307 4.476 4.170 -0.002 0.000 0.290 255 I C 0.271 176.569 176.117 0.303 0.000 0.994 255 I CA -0.344 61.105 61.300 0.249 0.000 1.191 255 I CB 1.285 39.527 38.000 0.404 0.000 1.343 255 I HN 0.549 nan 8.210 nan 0.000 0.458 256 T N 4.086 118.747 114.554 0.178 0.000 2.829 256 T HA 0.609 4.958 4.350 -0.002 0.000 0.280 256 T C -0.529 174.114 174.700 -0.095 0.000 0.999 256 T CA -0.763 61.387 62.100 0.085 0.000 0.983 256 T CB 2.162 71.070 68.868 0.066 0.000 0.968 256 T HN 0.261 nan 8.240 nan 0.000 0.446 257 L N 3.393 124.395 121.223 -0.368 0.000 2.281 257 L HA 0.503 4.842 4.340 -0.002 0.000 0.285 257 L C 0.196 176.938 176.870 -0.214 0.000 1.074 257 L CA 0.139 54.702 54.840 -0.463 0.000 0.817 257 L CB 0.308 41.817 42.059 -0.918 0.000 1.168 257 L HN 0.934 nan 8.230 nan 0.000 0.434 258 E N 2.083 122.197 120.200 -0.144 0.000 2.369 258 E HA 0.505 4.854 4.350 -0.002 0.000 0.270 258 E C -1.470 175.086 176.600 -0.074 0.000 0.909 258 E CA -1.023 55.334 56.400 -0.071 0.000 0.775 258 E CB 1.554 31.234 29.700 -0.033 0.000 1.270 258 E HN 0.525 nan 8.360 nan 0.000 0.445 259 D N 0.584 120.960 120.400 -0.040 0.000 2.433 259 D HA 0.024 4.663 4.640 -0.002 0.000 0.255 259 D C 0.919 177.202 176.300 -0.029 0.000 1.226 259 D CA -0.137 53.841 54.000 -0.037 0.000 1.015 259 D CB 0.833 41.626 40.800 -0.011 0.000 1.091 259 D HN 0.430 nan 8.370 nan 0.000 0.527 260 S N -0.956 114.729 115.700 -0.025 0.000 2.469 260 S HA -0.126 4.343 4.470 -0.002 0.000 0.238 260 S C 1.432 176.024 174.600 -0.013 0.000 0.998 260 S CA 0.690 58.878 58.200 -0.020 0.000 0.957 260 S CB -0.478 62.711 63.200 -0.018 0.000 0.764 260 S HN 0.395 nan 8.310 nan 0.000 0.514 261 S N 0.364 116.058 115.700 -0.009 0.000 2.556 261 S HA 0.499 4.968 4.470 -0.002 0.000 0.216 261 S C 1.375 175.972 174.600 -0.004 0.000 0.970 261 S CA 0.186 58.382 58.200 -0.006 0.000 0.912 261 S CB 0.294 63.492 63.200 -0.003 0.000 0.790 261 S HN 0.951 nan 8.310 nan 0.000 0.504 262 G N 2.484 111.280 108.800 -0.007 0.000 2.157 262 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.248 262 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.248 262 G C -0.236 174.665 174.900 0.001 0.000 0.979 262 G CA -0.497 44.601 45.100 -0.004 0.000 0.650 262 G HN 0.471 nan 8.290 nan 0.000 0.529 263 N N 0.306 119.008 118.700 0.004 0.000 2.492 263 N HA 0.285 5.024 4.740 -0.002 0.000 0.262 263 N C 0.451 175.978 175.510 0.028 0.000 1.202 263 N CA -0.234 52.825 53.050 0.015 0.000 0.926 263 N CB 1.462 39.960 38.487 0.018 0.000 1.078 263 N HN 0.369 nan 8.380 nan 0.000 0.454 264 L N 2.826 124.076 121.223 0.046 0.000 2.513 264 L HA 0.008 4.347 4.340 -0.002 0.000 0.272 264 L C 0.761 177.724 176.870 0.156 0.000 1.187 264 L CA 0.559 55.453 54.840 0.090 0.000 0.895 264 L CB 0.138 42.257 42.059 0.100 0.000 1.147 264 L HN 0.553 nan 8.230 nan 0.000 0.483 265 L N 4.664 125.953 121.223 0.110 0.000 2.537 265 L HA 0.508 4.847 4.340 -0.002 0.000 0.224 265 L C 0.919 177.787 176.870 -0.003 0.000 1.065 265 L CA 0.300 55.199 54.840 0.099 0.000 0.860 265 L CB 0.015 42.092 42.059 0.029 0.000 1.086 265 L HN 0.798 nan 8.230 nan 0.000 0.482 266 G N 0.033 108.828 108.800 -0.009 0.000 2.632 266 G HA2 0.548 4.507 3.960 -0.002 0.000 0.292 266 G HA3 0.548 4.507 3.960 -0.002 0.000 0.292 266 G C -1.940 173.107 174.900 0.246 0.000 1.465 266 G CA -0.492 44.612 45.100 0.006 0.000 0.824 266 G HN -0.102 nan 8.290 nan 0.000 0.509 267 R N 0.639 121.440 120.500 0.503 0.000 2.604 267 R HA 0.543 4.882 4.340 -0.002 0.000 0.270 267 R C -1.696 174.848 176.300 0.407 0.000 1.052 267 R CA -0.761 55.620 56.100 0.469 0.000 0.902 267 R CB 1.816 32.310 30.300 0.324 0.000 1.233 267 R HN 0.615 nan 8.270 nan 0.000 0.455 268 N N 0.311 119.220 118.700 0.349 0.000 2.708 268 N HA 0.386 5.125 4.740 -0.002 0.000 0.257 268 N C -1.740 173.906 175.510 0.227 0.000 1.373 268 N CA -0.454 52.718 53.050 0.204 0.000 0.843 268 N CB 2.485 40.994 38.487 0.036 0.000 1.503 268 N HN 0.725 nan 8.380 nan 0.000 0.504 269 S N -0.331 115.504 115.700 0.225 0.000 2.638 269 S HA 0.872 5.341 4.470 -0.002 0.000 0.274 269 S C -1.398 173.394 174.600 0.320 0.000 1.157 269 S CA -0.796 57.508 58.200 0.174 0.000 0.826 269 S CB 1.812 65.042 63.200 0.051 0.000 1.139 269 S HN 0.493 nan 8.310 nan 0.000 0.474 270 F N -1.506 118.508 119.950 0.107 0.000 2.678 270 F HA 0.729 5.255 4.527 -0.002 0.000 0.308 270 F C -0.732 175.066 175.800 -0.003 0.000 1.118 270 F CA -0.985 57.062 58.000 0.078 0.000 0.959 270 F CB 1.006 40.087 39.000 0.137 0.000 1.305 270 F HN 0.806 nan 8.300 nan 0.000 0.443 271 E N 1.408 121.642 120.200 0.056 0.000 2.373 271 E HA 0.632 4.981 4.350 -0.002 0.000 0.263 271 E C -1.480 175.050 176.600 -0.117 0.000 1.073 271 E CA -0.670 55.674 56.400 -0.093 0.000 0.894 271 E CB 1.598 31.236 29.700 -0.102 0.000 1.008 271 E HN 0.610 nan 8.360 nan 0.000 0.420 272 V N 3.725 123.495 119.914 -0.240 0.000 2.709 272 V HA 0.424 4.543 4.120 -0.002 0.000 0.308 272 V C -0.454 175.412 176.094 -0.380 0.000 1.062 272 V CA -0.817 61.282 62.300 -0.335 0.000 0.901 272 V CB 1.812 33.342 31.823 -0.490 0.000 1.003 272 V HN 0.662 nan 8.190 nan 0.000 0.425 273 R N 2.934 123.149 120.500 -0.474 0.000 2.393 273 R HA 0.728 5.067 4.340 -0.002 0.000 0.315 273 R C -1.679 174.493 176.300 -0.213 0.000 0.952 273 R CA -0.405 55.497 56.100 -0.330 0.000 0.842 273 R CB 1.832 31.906 30.300 -0.377 0.000 1.163 273 R HN 0.566 nan 8.270 nan 0.000 0.450 274 V N 5.347 125.179 119.914 -0.137 0.000 2.364 274 V HA 0.421 4.540 4.120 -0.002 0.000 0.272 274 V C 0.170 176.272 176.094 0.013 0.000 1.036 274 V CA -0.529 61.737 62.300 -0.057 0.000 0.880 274 V CB 0.414 32.218 31.823 -0.033 0.000 0.991 274 V HN 1.001 nan 8.190 nan 0.000 0.460 275 C N 2.434 121.764 119.300 0.050 0.000 3.318 275 C HA 0.862 5.321 4.460 -0.002 0.000 0.322 275 C C 1.342 176.376 174.990 0.072 0.000 1.398 275 C CA -0.186 58.874 59.018 0.069 0.000 1.339 275 C CB 1.334 29.131 27.740 0.095 0.000 1.668 275 C HN 0.895 nan 8.230 nan 0.000 0.462 276 A N -0.683 122.176 122.820 0.065 0.000 1.968 276 A HA 0.164 4.483 4.320 -0.002 0.000 0.217 276 A C 0.959 178.574 177.584 0.052 0.000 1.169 276 A CA 1.658 53.729 52.037 0.057 0.000 0.638 276 A CB -0.603 18.427 19.000 0.050 0.000 0.812 276 A HN 1.184 nan 8.150 nan 0.000 0.446 277 C N -0.749 118.582 119.300 0.052 0.000 3.335 277 C HA 0.394 4.853 4.460 -0.002 0.000 0.217 277 C C -1.806 173.205 174.990 0.036 0.000 1.330 277 C CA -0.884 58.155 59.018 0.035 0.000 1.470 277 C CB 0.403 28.154 27.740 0.018 0.000 1.806 277 C HN 0.334 nan 8.230 nan 0.000 0.468 278 P HA -0.110 nan 4.420 nan 0.000 0.216 278 P C 1.765 179.023 177.300 -0.070 0.000 1.150 278 P CA 1.885 65.036 63.100 0.085 0.000 0.843 278 P CB 0.217 31.996 31.700 0.131 0.000 0.787 279 G N 0.060 108.824 108.800 -0.061 0.000 2.421 279 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.216 279 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.216 279 G C 1.727 176.532 174.900 -0.158 0.000 1.171 279 G CA 0.831 45.864 45.100 -0.113 0.000 0.775 279 G HN 0.223 nan 8.290 nan 0.000 0.543 280 R N 0.384 120.823 120.500 -0.102 0.000 2.083 280 R HA -0.113 4.226 4.340 -0.002 0.000 0.237 280 R C 1.996 178.213 176.300 -0.139 0.000 1.137 280 R CA 2.045 58.089 56.100 -0.093 0.000 0.951 280 R CB -0.375 29.898 30.300 -0.045 0.000 0.851 280 R HN 0.211 nan 8.270 nan 0.000 0.434 281 D N -0.214 120.100 120.400 -0.142 0.000 2.123 281 D HA -0.137 4.502 4.640 -0.002 0.000 0.200 281 D C 1.933 177.961 176.300 -0.453 0.000 0.976 281 D CA 1.006 54.928 54.000 -0.130 0.000 0.831 281 D CB -0.264 40.586 40.800 0.083 0.000 0.974 281 D HN 0.271 nan 8.370 nan 0.000 0.469 282 R N 0.893 120.788 120.500 -1.010 0.000 2.094 282 R HA -0.118 4.221 4.340 -0.002 0.000 0.239 282 R C 2.208 178.152 176.300 -0.592 0.000 1.137 282 R CA 1.335 56.562 56.100 -1.456 0.000 0.943 282 R CB 0.044 29.626 30.300 -1.198 0.000 0.850 282 R HN 0.069 nan 8.270 nan 0.000 0.433 283 R N -0.585 119.695 120.500 -0.367 0.000 2.083 283 R HA -0.113 4.226 4.340 -0.002 0.000 0.237 283 R C 2.365 178.576 176.300 -0.148 0.000 1.137 283 R CA 2.213 58.191 56.100 -0.204 0.000 0.951 283 R CB -0.543 29.670 30.300 -0.144 0.000 0.851 283 R HN 0.337 nan 8.270 nan 0.000 0.434 284 T N 0.990 115.464 114.554 -0.134 0.000 2.652 284 T HA -0.166 4.183 4.350 -0.002 0.000 0.267 284 T C 1.562 176.231 174.700 -0.051 0.000 1.039 284 T CA 1.598 63.655 62.100 -0.072 0.000 1.153 284 T CB -0.163 68.679 68.868 -0.043 0.000 0.863 284 T HN 0.419 nan 8.240 nan 0.000 0.428 285 E N 0.809 120.978 120.200 -0.051 0.000 2.150 285 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 285 E C 2.309 178.902 176.600 -0.011 0.000 0.985 285 E CA 0.790 57.200 56.400 0.016 0.000 0.814 285 E CB -0.108 29.680 29.700 0.147 0.000 0.752 285 E HN 0.606 nan 8.360 nan 0.000 0.466 286 E N 0.701 120.862 120.200 -0.065 0.000 2.106 286 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 286 E C 1.913 178.485 176.600 -0.045 0.000 0.984 286 E CA 0.684 57.047 56.400 -0.061 0.000 0.806 286 E CB 0.144 29.784 29.700 -0.099 0.000 0.750 286 E HN 0.168 nan 8.360 nan 0.000 0.458 287 E N 0.680 120.851 120.200 -0.049 0.000 2.106 287 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 287 E C 1.443 178.030 176.600 -0.022 0.000 0.984 287 E CA 0.802 57.181 56.400 -0.035 0.000 0.806 287 E CB -0.476 29.201 29.700 -0.037 0.000 0.750 287 E HN 0.358 nan 8.360 nan 0.000 0.458 288 N N 0.344 119.034 118.700 -0.016 0.000 2.381 288 N HA -0.098 4.641 4.740 -0.002 0.000 0.182 288 N C 1.594 177.101 175.510 -0.004 0.000 1.025 288 N CA 0.055 53.102 53.050 -0.006 0.000 0.888 288 N CB -0.025 38.463 38.487 0.002 0.000 0.965 288 N HN -0.028 nan 8.380 nan 0.000 0.438 289 L N 1.375 122.594 121.223 -0.007 0.000 2.201 289 L HA -0.043 4.296 4.340 -0.002 0.000 0.212 289 L C 0.679 177.544 176.870 -0.008 0.000 1.105 289 L CA 1.185 56.021 54.840 -0.006 0.000 0.775 289 L CB -0.033 42.021 42.059 -0.010 0.000 0.913 289 L HN 0.050 nan 8.230 nan 0.000 0.440 290 R N 1.023 121.516 120.500 -0.012 0.000 4.164 290 R HA 0.405 4.744 4.340 -0.002 0.000 0.195 290 R C -0.018 176.277 176.300 -0.008 0.000 1.712 290 R CA 0.383 56.476 56.100 -0.011 0.000 1.457 290 R CB -0.910 29.381 30.300 -0.014 0.000 1.387 290 R HN 0.201 nan 8.270 nan 0.000 0.785 291 K N 0.000 120.397 120.400 -0.005 0.000 2.780 291 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 291 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 291 K CB 0.000 nan 32.500 nan 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543