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 3o0t_1_B DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XDHYKAKATR DATA SEQUENCE HIFLIRHSQY HVDGSLEKDR TLTPLGREQA ELTGLRLASL GLKFNKIVHS DATA SEQUENCE SMTRAIETTD IISRHLPGVC KVSTDLLREG AXXXXXXXXX XXXPEAVQYY DATA SEQUENCE EDGARIEAAF RNYIHRADAR QEEDSYEIFI CHANVIRYIV CRALQFPPEG DATA SEQUENCE WLRLSLNNGS ITHLVIRPNG RVALRTLGDT GFMPPDKITR S 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.566 174.600 -0.057 0.000 1.055 -1 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 -1 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 91 H N -0.746 118.441 119.070 0.195 0.000 2.655 91 H HA -0.243 4.309 4.556 -0.006 0.000 0.313 91 H C -0.974 174.452 175.328 0.164 0.000 1.141 91 H CA 0.952 57.109 56.048 0.182 0.000 1.138 91 H CB -1.673 28.207 29.762 0.197 0.000 1.446 91 H HN 0.285 nan 8.280 nan 0.000 0.415 92 Y N 0.937 121.246 120.300 0.015 0.000 2.326 92 Y HA 0.443 4.990 4.550 -0.005 0.000 0.331 92 Y C -0.641 175.205 175.900 -0.090 0.000 0.962 92 Y CA -1.027 56.996 58.100 -0.129 0.000 1.167 92 Y CB 1.033 39.398 38.460 -0.158 0.000 1.148 92 Y HN 0.068 nan 8.280 nan 0.000 0.463 93 K N 5.076 125.216 120.400 -0.434 0.000 2.471 93 K HA 0.849 5.166 4.320 -0.006 0.000 0.252 93 K C -1.260 175.023 176.600 -0.528 0.000 0.938 93 K CA -0.814 55.280 56.287 -0.322 0.000 0.796 93 K CB 1.981 34.382 32.500 -0.166 0.000 1.161 93 K HN 0.614 nan 8.250 nan 0.000 0.425 94 A N 1.764 124.359 122.820 -0.376 0.000 2.387 94 A HA 0.454 4.770 4.320 -0.006 0.000 0.303 94 A C 0.231 177.747 177.584 -0.114 0.000 1.145 94 A CA -0.701 51.176 52.037 -0.267 0.000 0.801 94 A CB 0.906 19.801 19.000 -0.174 0.000 1.342 94 A HN 0.596 nan 8.150 nan 0.000 0.440 95 K N -0.254 120.098 120.400 -0.079 0.000 2.243 95 K HA 0.294 4.610 4.320 -0.006 0.000 0.201 95 K C 0.753 177.340 176.600 -0.021 0.000 1.051 95 K CA 1.379 57.640 56.287 -0.043 0.000 0.970 95 K CB -0.149 32.330 32.500 -0.035 0.000 0.755 95 K HN 0.805 nan 8.250 nan 0.000 0.465 96 A N 0.242 123.053 122.820 -0.015 0.000 2.524 96 A HA 0.550 4.866 4.320 -0.006 0.000 0.289 96 A C -0.861 176.720 177.584 -0.005 0.000 1.248 96 A CA -0.557 51.477 52.037 -0.005 0.000 0.712 96 A CB 0.801 19.799 19.000 -0.003 0.000 1.312 96 A HN -0.012 nan 8.150 nan 0.000 0.441 97 T N 1.260 115.801 114.554 -0.022 0.000 2.856 97 T HA 0.505 4.852 4.350 -0.006 0.000 0.292 97 T C -0.138 174.495 174.700 -0.111 0.000 0.980 97 T CA 0.113 62.171 62.100 -0.071 0.000 1.091 97 T CB 0.243 69.060 68.868 -0.085 0.000 0.936 97 T HN 0.482 nan 8.240 nan 0.000 0.503 98 R N 2.070 122.486 120.500 -0.139 0.000 2.437 98 R HA 0.326 4.663 4.340 -0.006 0.000 0.310 98 R C -0.515 175.668 176.300 -0.195 0.000 0.955 98 R CA -0.764 55.274 56.100 -0.103 0.000 0.851 98 R CB 1.145 31.452 30.300 0.012 0.000 1.161 98 R HN 0.663 nan 8.270 nan 0.000 0.446 99 H N 4.121 123.138 119.070 -0.089 0.000 2.556 99 H HA 0.271 4.824 4.556 -0.006 0.000 0.310 99 H C -0.172 175.218 175.328 0.104 0.000 1.057 99 H CA -0.385 55.683 56.048 0.034 0.000 1.264 99 H CB 1.337 31.205 29.762 0.178 0.000 1.404 99 H HN 0.230 nan 8.280 nan 0.000 0.462 100 I N 4.980 125.611 120.570 0.102 0.000 2.339 100 I HA 0.173 4.340 4.170 -0.006 0.000 0.290 100 I C -0.264 175.873 176.117 0.034 0.000 0.994 100 I CA -0.543 60.876 61.300 0.200 0.000 1.191 100 I CB 0.343 38.415 38.000 0.120 0.000 1.343 100 I HN 0.351 nan 8.210 nan 0.000 0.458 101 F N 6.496 126.642 119.950 0.326 0.000 2.402 101 F HA 0.476 5.000 4.527 -0.006 0.000 0.355 101 F C 0.058 175.987 175.800 0.215 0.000 1.123 101 F CA -0.534 57.598 58.000 0.219 0.000 1.021 101 F CB 1.341 40.419 39.000 0.131 0.000 1.160 101 F HN 0.153 nan 8.300 nan 0.000 0.451 102 L N 5.592 126.989 121.223 0.290 0.000 2.276 102 L HA 0.493 4.830 4.340 -0.006 0.000 0.286 102 L C -0.886 176.074 176.870 0.150 0.000 1.024 102 L CA -0.700 54.264 54.840 0.206 0.000 0.826 102 L CB 1.033 43.162 42.059 0.117 0.000 1.211 102 L HN 0.432 nan 8.230 nan 0.000 0.422 103 I N 3.701 124.336 120.570 0.108 0.000 2.354 103 I HA 0.320 4.487 4.170 -0.006 0.000 0.292 103 I C 0.424 176.529 176.117 -0.020 0.000 0.989 103 I CA -0.201 61.136 61.300 0.061 0.000 1.188 103 I CB 1.460 39.480 38.000 0.035 0.000 1.342 103 I HN 0.493 nan 8.210 nan 0.000 0.457 104 R N 5.283 125.774 120.500 -0.014 0.000 2.490 104 R HA 0.244 4.581 4.340 -0.006 0.000 0.280 104 R C -0.362 175.913 176.300 -0.042 0.000 1.077 104 R CA -0.498 55.553 56.100 -0.081 0.000 1.065 104 R CB 0.377 30.671 30.300 -0.010 0.000 1.003 104 R HN 0.599 nan 8.270 nan 0.000 0.470 105 H N 1.094 120.194 119.070 0.051 0.000 3.115 105 H HA -0.058 4.495 4.556 -0.006 0.000 0.324 105 H C 0.439 175.798 175.328 0.051 0.000 1.007 105 H CA 0.493 56.555 56.048 0.024 0.000 1.385 105 H CB 0.531 30.274 29.762 -0.031 0.000 1.351 105 H HN 0.567 nan 8.280 nan 0.000 0.592 106 S N 1.555 117.358 115.700 0.171 0.000 2.606 106 S HA -0.043 4.424 4.470 -0.006 0.000 0.257 106 S C 0.388 175.091 174.600 0.173 0.000 1.327 106 S CA -0.799 57.478 58.200 0.129 0.000 0.984 106 S CB 0.634 63.886 63.200 0.086 0.000 0.941 106 S HN 0.638 nan 8.310 nan 0.000 0.576 107 Q N 0.663 120.536 119.800 0.123 0.000 2.361 107 Q HA 0.221 4.557 4.340 -0.006 0.000 0.276 107 Q C -1.202 174.876 176.000 0.131 0.000 1.022 107 Q CA 0.196 56.066 55.803 0.113 0.000 0.898 107 Q CB 0.212 28.954 28.738 0.007 0.000 1.246 107 Q HN 0.688 nan 8.270 nan 0.000 0.410 108 Y N -0.641 119.594 120.300 -0.107 0.000 2.597 108 Y HA 0.360 4.907 4.550 -0.006 0.000 0.340 108 Y C -1.520 174.283 175.900 -0.162 0.000 1.097 108 Y CA -1.312 56.685 58.100 -0.171 0.000 1.037 108 Y CB 0.840 39.251 38.460 -0.081 0.000 1.305 108 Y HN 0.622 nan 8.280 nan 0.000 0.463 109 H N 1.891 120.941 119.070 -0.033 0.000 3.291 109 H HA 0.169 4.722 4.556 -0.006 0.000 0.256 109 H C 0.975 176.174 175.328 -0.215 0.000 1.315 109 H CA 0.350 56.326 56.048 -0.121 0.000 1.521 109 H CB 1.215 30.972 29.762 -0.009 0.000 1.621 109 H HN 0.692 nan 8.280 nan 0.000 0.498 110 V N 2.005 121.665 119.914 -0.423 0.000 3.078 110 V HA -0.138 3.978 4.120 -0.006 0.000 0.265 110 V C 0.407 176.466 176.094 -0.058 0.000 1.122 110 V CA 1.256 63.333 62.300 -0.372 0.000 1.141 110 V CB -0.050 31.482 31.823 -0.484 0.000 0.735 110 V HN 0.669 nan 8.190 nan 0.000 0.498 111 D N 1.840 122.226 120.400 -0.024 0.000 3.168 111 D HA 0.309 4.945 4.640 -0.006 0.000 0.255 111 D C 0.521 176.837 176.300 0.027 0.000 1.314 111 D CA 0.432 54.436 54.000 0.006 0.000 0.900 111 D CB 0.350 41.145 40.800 -0.007 0.000 1.072 111 D HN 0.516 nan 8.370 nan 0.000 0.487 112 G N -0.297 108.540 108.800 0.061 0.000 2.332 112 G HA2 0.285 4.242 3.960 -0.006 0.000 0.310 112 G HA3 0.285 4.242 3.960 -0.006 0.000 0.310 112 G C 1.056 175.984 174.900 0.045 0.000 1.123 112 G CA -0.398 44.736 45.100 0.057 0.000 0.873 112 G HN 0.022 nan 8.290 nan 0.000 0.460 113 S N 1.229 116.945 115.700 0.026 0.000 2.351 113 S HA -0.068 4.398 4.470 -0.006 0.000 0.220 113 S C 0.760 175.378 174.600 0.030 0.000 1.035 113 S CA 0.808 59.022 58.200 0.023 0.000 1.031 113 S CB -0.251 62.957 63.200 0.013 0.000 0.928 113 S HN 0.358 nan 8.310 nan 0.000 0.433 114 L N 1.271 122.512 121.223 0.030 0.000 2.334 114 L HA 0.393 4.729 4.340 -0.006 0.000 0.272 114 L C 1.376 178.270 176.870 0.040 0.000 1.020 114 L CA -0.333 54.525 54.840 0.031 0.000 0.812 114 L CB 0.470 42.543 42.059 0.022 0.000 1.264 114 L HN -0.135 nan 8.230 nan 0.000 0.439 115 E N 1.330 121.552 120.200 0.036 0.000 2.136 115 E HA -0.286 4.061 4.350 -0.006 0.000 0.208 115 E C 1.608 178.228 176.600 0.033 0.000 1.035 115 E CA 1.597 58.016 56.400 0.032 0.000 0.838 115 E CB 0.084 29.793 29.700 0.015 0.000 0.748 115 E HN 0.472 nan 8.360 nan 0.000 0.459 116 K N 0.351 120.768 120.400 0.028 0.000 2.117 116 K HA -0.222 4.095 4.320 -0.006 0.000 0.215 116 K C 1.510 178.135 176.600 0.041 0.000 1.053 116 K CA 1.764 58.067 56.287 0.028 0.000 0.935 116 K CB -0.379 32.135 32.500 0.022 0.000 0.719 116 K HN 0.286 nan 8.250 nan 0.000 0.460 117 D N -0.005 120.425 120.400 0.050 0.000 2.349 117 D HA -0.027 4.609 4.640 -0.006 0.000 0.215 117 D C 0.642 177.015 176.300 0.122 0.000 1.016 117 D CA 0.254 54.290 54.000 0.060 0.000 0.870 117 D CB 0.115 40.935 40.800 0.034 0.000 0.917 117 D HN 0.188 nan 8.370 nan 0.000 0.524 118 R N 2.008 122.593 120.500 0.142 0.000 4.609 118 R HA 0.091 4.427 4.340 -0.006 0.000 0.235 118 R C 0.621 177.061 176.300 0.234 0.000 1.836 118 R CA -0.007 56.243 56.100 0.250 0.000 1.564 118 R CB -0.392 30.061 30.300 0.255 0.000 1.382 118 R HN 0.120 nan 8.270 nan 0.000 0.776 119 T N -2.171 112.520 114.554 0.228 0.000 2.754 119 T HA 0.276 4.622 4.350 -0.006 0.000 0.286 119 T C 0.794 175.581 174.700 0.144 0.000 0.997 119 T CA -0.724 61.473 62.100 0.162 0.000 0.982 119 T CB 1.029 69.994 68.868 0.162 0.000 1.027 119 T HN 0.119 nan 8.240 nan 0.000 0.529 120 L N 2.149 123.407 121.223 0.058 0.000 2.426 120 L HA 0.278 4.614 4.340 -0.006 0.000 0.271 120 L C 1.531 178.315 176.870 -0.143 0.000 1.169 120 L CA -0.855 53.982 54.840 -0.006 0.000 0.836 120 L CB 0.388 42.455 42.059 0.014 0.000 1.112 120 L HN 0.979 nan 8.230 nan 0.000 0.465 121 T N -0.377 113.994 114.554 -0.305 0.000 2.748 121 T HA 0.118 4.465 4.350 -0.006 0.000 0.304 121 T C -1.829 172.827 174.700 -0.073 0.000 1.041 121 T CA -1.389 60.512 62.100 -0.332 0.000 1.033 121 T CB 0.682 69.382 68.868 -0.280 0.000 0.995 121 T HN 0.379 nan 8.240 nan 0.000 0.536 122 P HA -0.058 nan 4.420 nan 0.000 0.216 122 P C 1.691 178.996 177.300 0.008 0.000 1.150 122 P CA 0.292 63.403 63.100 0.019 0.000 0.837 122 P CB -0.090 31.632 31.700 0.036 0.000 0.786 123 L N -0.147 121.074 121.223 -0.003 0.000 2.083 123 L HA -0.027 4.310 4.340 -0.006 0.000 0.209 123 L C 2.202 179.074 176.870 0.003 0.000 1.083 123 L CA 2.327 57.166 54.840 -0.001 0.000 0.752 123 L CB -1.699 40.355 42.059 -0.009 0.000 0.899 123 L HN -0.044 nan 8.230 nan 0.000 0.433 124 G N -0.848 107.947 108.800 -0.007 0.000 2.422 124 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.218 124 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.218 124 G C 1.733 176.648 174.900 0.026 0.000 1.146 124 G CA 0.631 45.739 45.100 0.014 0.000 0.769 124 G HN 0.406 nan 8.290 nan 0.000 0.547 125 R N 0.255 120.766 120.500 0.019 0.000 2.092 125 R HA -0.007 4.329 4.340 -0.006 0.000 0.231 125 R C 2.440 178.762 176.300 0.036 0.000 1.119 125 R CA 1.254 57.371 56.100 0.028 0.000 0.970 125 R CB -0.205 30.111 30.300 0.027 0.000 0.864 125 R HN 0.457 nan 8.270 nan 0.000 0.440 126 E N 0.654 120.874 120.200 0.033 0.000 2.072 126 E HA -0.173 4.174 4.350 -0.006 0.000 0.190 126 E C 2.090 178.718 176.600 0.048 0.000 0.982 126 E CA 0.840 57.264 56.400 0.039 0.000 0.803 126 E CB 0.087 29.805 29.700 0.031 0.000 0.755 126 E HN 0.358 nan 8.360 nan 0.000 0.453 127 Q N 0.311 120.139 119.800 0.047 0.000 2.061 127 Q HA -0.183 4.154 4.340 -0.006 0.000 0.204 127 Q C 2.225 178.275 176.000 0.084 0.000 0.984 127 Q CA 1.568 57.411 55.803 0.066 0.000 0.846 127 Q CB -0.196 28.575 28.738 0.054 0.000 0.902 127 Q HN 0.233 nan 8.270 nan 0.000 0.421 128 A N 0.671 123.527 122.820 0.059 0.000 1.969 128 A HA -0.225 4.091 4.320 -0.006 0.000 0.218 128 A C 1.916 179.507 177.584 0.012 0.000 1.169 128 A CA 1.616 53.678 52.037 0.042 0.000 0.635 128 A CB -0.390 18.631 19.000 0.036 0.000 0.810 128 A HN 0.291 nan 8.150 nan 0.000 0.445 129 E N 0.319 120.538 120.200 0.031 0.000 2.051 129 E HA -0.130 4.216 4.350 -0.006 0.000 0.192 129 E C 1.810 178.352 176.600 -0.097 0.000 0.991 129 E CA 1.339 57.752 56.400 0.021 0.000 0.799 129 E CB -0.430 29.316 29.700 0.077 0.000 0.748 129 E HN 0.581 nan 8.360 nan 0.000 0.449 130 L N -0.117 121.110 121.223 0.006 0.000 2.046 130 L HA -0.171 4.166 4.340 -0.006 0.000 0.208 130 L C 2.450 179.290 176.870 -0.051 0.000 1.077 130 L CA 1.717 56.593 54.840 0.060 0.000 0.747 130 L CB -0.565 41.629 42.059 0.226 0.000 0.896 130 L HN 0.190 nan 8.230 nan 0.000 0.432 131 T N -0.643 113.914 114.554 0.005 0.000 2.821 131 T HA -0.092 4.255 4.350 -0.006 0.000 0.267 131 T C 1.841 176.319 174.700 -0.369 0.000 1.046 131 T CA 1.193 63.179 62.100 -0.188 0.000 1.139 131 T CB -0.454 68.432 68.868 0.031 0.000 0.871 131 T HN 0.553 nan 8.240 nan 0.000 0.454 132 G N 1.360 109.950 108.800 -0.350 0.000 2.418 132 G HA2 -0.115 3.842 3.960 -0.006 0.000 0.217 132 G HA3 -0.115 3.842 3.960 -0.006 0.000 0.217 132 G C 1.482 175.945 174.900 -0.728 0.000 1.158 132 G CA 0.429 45.225 45.100 -0.507 0.000 0.771 132 G HN 0.426 nan 8.290 nan 0.000 0.545 133 L N -0.156 120.577 121.223 -0.817 0.000 2.046 133 L HA -0.023 4.314 4.340 -0.006 0.000 0.208 133 L C 2.893 179.564 176.870 -0.332 0.000 1.077 133 L CA 1.181 55.728 54.840 -0.490 0.000 0.747 133 L CB -0.285 41.606 42.059 -0.280 0.000 0.896 133 L HN 0.135 nan 8.230 nan 0.000 0.432 134 R N 0.777 121.010 120.500 -0.445 0.000 2.070 134 R HA -0.150 4.187 4.340 -0.006 0.000 0.233 134 R C 2.126 178.214 176.300 -0.352 0.000 1.137 134 R CA 1.764 57.569 56.100 -0.492 0.000 0.945 134 R CB -0.860 28.792 30.300 -1.080 0.000 0.845 134 R HN 0.227 nan 8.270 nan 0.000 0.430 135 L N -0.101 120.902 121.223 -0.366 0.000 2.012 135 L HA -0.127 4.210 4.340 -0.006 0.000 0.210 135 L C 2.516 179.346 176.870 -0.068 0.000 1.073 135 L CA 1.554 56.241 54.840 -0.254 0.000 0.748 135 L CB -0.673 41.143 42.059 -0.404 0.000 0.891 135 L HN 0.358 nan 8.230 nan 0.000 0.431 136 A N -0.092 122.676 122.820 -0.086 0.000 1.972 136 A HA -0.205 4.112 4.320 -0.006 0.000 0.219 136 A C 2.465 180.022 177.584 -0.047 0.000 1.169 136 A CA 1.817 53.849 52.037 -0.009 0.000 0.635 136 A CB -0.659 18.352 19.000 0.018 0.000 0.810 136 A HN 0.534 nan 8.150 nan 0.000 0.446 137 S N -0.202 115.446 115.700 -0.087 0.000 2.515 137 S HA 0.032 4.498 4.470 -0.006 0.000 0.231 137 S C 1.580 176.124 174.600 -0.093 0.000 0.987 137 S CA 0.965 59.116 58.200 -0.081 0.000 0.936 137 S CB -0.616 62.533 63.200 -0.085 0.000 0.766 137 S HN 0.477 nan 8.310 nan 0.000 0.528 138 L N 0.910 122.063 121.223 -0.118 0.000 2.465 138 L HA 0.178 4.514 4.340 -0.006 0.000 0.224 138 L C 2.010 178.757 176.870 -0.205 0.000 1.145 138 L CA 0.521 55.269 54.840 -0.153 0.000 0.834 138 L CB -1.140 40.801 42.059 -0.197 0.000 0.944 138 L HN 0.609 nan 8.230 nan 0.000 0.451 139 G N 0.760 109.439 108.800 -0.202 0.000 2.160 139 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.251 139 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.251 139 G C 0.073 174.761 174.900 -0.355 0.000 1.008 139 G CA -0.013 44.956 45.100 -0.218 0.000 0.724 139 G HN 0.261 nan 8.290 nan 0.000 0.514 140 L N -0.633 120.267 121.223 -0.539 0.000 2.322 140 L HA 0.543 4.880 4.340 -0.006 0.000 0.279 140 L C 0.679 177.083 176.870 -0.777 0.000 1.036 140 L CA -0.914 53.397 54.840 -0.882 0.000 0.807 140 L CB 1.720 42.948 42.059 -1.385 0.000 1.226 140 L HN 0.043 nan 8.230 nan 0.000 0.433 141 K N 2.718 122.764 120.400 -0.590 0.000 2.250 141 K HA 0.360 4.677 4.320 -0.006 0.000 0.280 141 K C -0.920 175.530 176.600 -0.249 0.000 1.098 141 K CA -0.438 55.670 56.287 -0.298 0.000 0.916 141 K CB 0.258 32.672 32.500 -0.143 0.000 1.209 141 K HN 0.223 nan 8.250 nan 0.000 0.461 142 F N 2.326 122.243 119.950 -0.054 0.000 2.471 142 F HA 0.057 4.580 4.527 -0.006 0.000 0.353 142 F C 1.381 177.210 175.800 0.049 0.000 1.113 142 F CA -0.087 57.927 58.000 0.024 0.000 1.262 142 F CB 0.691 39.662 39.000 -0.048 0.000 1.146 142 F HN 0.570 nan 8.300 nan 0.000 0.578 143 N N 1.197 120.062 118.700 0.274 0.000 2.300 143 N HA -0.023 4.714 4.740 -0.006 0.000 0.179 143 N C -0.595 174.981 175.510 0.109 0.000 1.016 143 N CA 0.814 53.963 53.050 0.165 0.000 0.876 143 N CB 0.079 38.659 38.487 0.155 0.000 0.979 143 N HN 0.571 nan 8.380 nan 0.000 0.432 144 K N -0.854 119.599 120.400 0.087 0.000 2.642 144 K HA 0.388 4.705 4.320 -0.006 0.000 0.290 144 K C -1.795 174.745 176.600 -0.100 0.000 1.006 144 K CA -0.676 55.606 56.287 -0.007 0.000 0.869 144 K CB 1.058 33.538 32.500 -0.032 0.000 1.499 144 K HN -0.189 nan 8.250 nan 0.000 0.403 145 I N 1.987 122.488 120.570 -0.116 0.000 2.420 145 I HA 0.242 4.408 4.170 -0.006 0.000 0.282 145 I C -0.797 175.250 176.117 -0.116 0.000 1.019 145 I CA -1.125 60.075 61.300 -0.167 0.000 1.130 145 I CB 1.976 39.902 38.000 -0.123 0.000 1.262 145 I HN 0.311 nan 8.210 nan 0.000 0.454 146 V N 6.082 125.813 119.914 -0.306 0.000 2.509 146 V HA 0.508 4.625 4.120 -0.006 0.000 0.284 146 V C -0.336 175.727 176.094 -0.051 0.000 1.047 146 V CA -0.304 61.840 62.300 -0.260 0.000 0.952 146 V CB 1.037 32.542 31.823 -0.530 0.000 0.988 146 V HN 0.926 nan 8.190 nan 0.000 0.469 147 H N 0.925 119.950 119.070 -0.076 0.000 2.981 147 H HA 0.735 5.287 4.556 -0.006 0.000 0.327 147 H C -0.369 174.983 175.328 0.039 0.000 1.342 147 H CA -0.367 55.685 56.048 0.007 0.000 1.123 147 H CB 1.136 30.905 29.762 0.013 0.000 1.851 147 H HN 0.619 nan 8.280 nan 0.000 0.531 148 S N -0.034 115.762 115.700 0.159 0.000 2.694 148 S HA 0.309 4.775 4.470 -0.006 0.000 0.278 148 S C 0.628 175.327 174.600 0.165 0.000 1.152 148 S CA -0.206 58.055 58.200 0.101 0.000 1.010 148 S CB 0.965 64.260 63.200 0.159 0.000 1.104 148 S HN 1.053 nan 8.310 nan 0.000 0.547 149 S N -0.457 115.297 115.700 0.089 0.000 2.605 149 S HA 0.273 4.740 4.470 -0.006 0.000 0.217 149 S C 0.584 175.212 174.600 0.047 0.000 0.958 149 S CA -0.466 57.784 58.200 0.083 0.000 0.919 149 S CB -0.740 62.489 63.200 0.048 0.000 0.780 149 S HN 0.645 nan 8.310 nan 0.000 0.507 150 M N 1.733 121.343 119.600 0.017 0.000 2.248 150 M HA 0.153 4.630 4.480 -0.006 0.000 0.337 150 M C 1.518 177.759 176.300 -0.098 0.000 1.121 150 M CA -0.018 55.245 55.300 -0.062 0.000 1.155 150 M CB 0.067 32.585 32.600 -0.137 0.000 1.514 150 M HN 0.060 nan 8.290 nan 0.000 0.452 151 T N 1.193 115.687 114.554 -0.100 0.000 2.684 151 T HA -0.191 4.156 4.350 -0.006 0.000 0.267 151 T C 1.713 176.333 174.700 -0.132 0.000 1.036 151 T CA 1.955 64.008 62.100 -0.077 0.000 1.148 151 T CB -0.349 68.499 68.868 -0.032 0.000 0.863 151 T HN 0.707 nan 8.240 nan 0.000 0.436 152 R N 1.708 122.049 120.500 -0.266 0.000 2.120 152 R HA 0.133 4.469 4.340 -0.006 0.000 0.234 152 R C 2.522 178.633 176.300 -0.315 0.000 1.123 152 R CA 1.291 57.183 56.100 -0.346 0.000 0.975 152 R CB -0.576 29.311 30.300 -0.690 0.000 0.866 152 R HN 0.362 nan 8.270 nan 0.000 0.446 153 A N 2.024 124.631 122.820 -0.355 0.000 1.854 153 A HA -0.021 4.295 4.320 -0.006 0.000 0.214 153 A C 2.270 179.831 177.584 -0.039 0.000 1.192 153 A CA 1.184 53.174 52.037 -0.079 0.000 0.611 153 A CB -0.449 18.595 19.000 0.073 0.000 0.832 153 A HN 0.271 nan 8.150 nan 0.000 0.442 154 I N -0.212 120.328 120.570 -0.049 0.000 2.208 154 I HA -0.287 3.880 4.170 -0.006 0.000 0.245 154 I C 2.556 178.607 176.117 -0.110 0.000 1.097 154 I CA 1.720 62.961 61.300 -0.099 0.000 1.363 154 I CB -0.431 37.556 38.000 -0.022 0.000 1.051 154 I HN 0.441 nan 8.210 nan 0.000 0.413 155 E N 0.201 120.358 120.200 -0.071 0.000 2.072 155 E HA -0.168 4.179 4.350 -0.006 0.000 0.191 155 E C 2.185 178.761 176.600 -0.040 0.000 0.985 155 E CA 1.832 58.203 56.400 -0.047 0.000 0.801 155 E CB -0.166 29.518 29.700 -0.027 0.000 0.750 155 E HN 0.480 nan 8.360 nan 0.000 0.452 156 T N 0.691 115.229 114.554 -0.027 0.000 2.720 156 T HA -0.149 4.197 4.350 -0.006 0.000 0.268 156 T C 2.038 176.714 174.700 -0.039 0.000 1.037 156 T CA 1.737 63.839 62.100 0.003 0.000 1.144 156 T CB -0.434 68.478 68.868 0.073 0.000 0.864 156 T HN 0.160 nan 8.240 nan 0.000 0.444 157 T N 1.985 116.478 114.554 -0.101 0.000 2.746 157 T HA -0.113 4.233 4.350 -0.006 0.000 0.267 157 T C 1.742 176.352 174.700 -0.151 0.000 1.039 157 T CA 1.204 63.193 62.100 -0.186 0.000 1.142 157 T CB -0.471 68.125 68.868 -0.454 0.000 0.866 157 T HN 0.341 nan 8.240 nan 0.000 0.444 158 D N 0.969 121.291 120.400 -0.129 0.000 2.104 158 D HA -0.043 4.594 4.640 -0.006 0.000 0.194 158 D C 2.076 178.347 176.300 -0.049 0.000 0.994 158 D CA 0.917 54.866 54.000 -0.086 0.000 0.830 158 D CB -0.329 40.433 40.800 -0.063 0.000 0.959 158 D HN 0.368 nan 8.370 nan 0.000 0.452 159 I N 0.577 121.133 120.570 -0.024 0.000 2.163 159 I HA -0.207 3.960 4.170 -0.006 0.000 0.240 159 I C 2.491 178.655 176.117 0.079 0.000 1.081 159 I CA 0.670 61.985 61.300 0.025 0.000 1.353 159 I CB -0.130 37.893 38.000 0.038 0.000 1.054 159 I HN -0.065 nan 8.210 nan 0.000 0.407 160 I N 0.093 120.681 120.570 0.029 0.000 2.208 160 I HA -0.342 3.824 4.170 -0.006 0.000 0.245 160 I C 2.790 178.914 176.117 0.012 0.000 1.097 160 I CA 1.600 62.907 61.300 0.012 0.000 1.363 160 I CB -0.361 37.584 38.000 -0.091 0.000 1.051 160 I HN 0.253 nan 8.210 nan 0.000 0.413 161 S N 0.890 116.565 115.700 -0.042 0.000 2.400 161 S HA -0.195 4.272 4.470 -0.006 0.000 0.232 161 S C 2.140 176.715 174.600 -0.042 0.000 1.025 161 S CA 1.263 59.429 58.200 -0.057 0.000 0.993 161 S CB -0.246 62.909 63.200 -0.076 0.000 0.808 161 S HN 0.349 nan 8.310 nan 0.000 0.478 162 R N -0.359 120.110 120.500 -0.052 0.000 2.152 162 R HA -0.025 4.311 4.340 -0.006 0.000 0.232 162 R C 1.979 178.163 176.300 -0.192 0.000 1.117 162 R CA 1.370 57.395 56.100 -0.126 0.000 0.981 162 R CB -0.467 29.730 30.300 -0.171 0.000 0.870 162 R HN 0.637 nan 8.270 nan 0.000 0.451 163 H N -0.244 118.788 119.070 -0.064 0.000 2.547 163 H HA 0.102 4.655 4.556 -0.005 0.000 0.272 163 H C 0.498 175.792 175.328 -0.056 0.000 0.989 163 H CA 0.676 56.687 56.048 -0.063 0.000 1.214 163 H CB 0.370 30.084 29.762 -0.081 0.000 1.389 163 H HN 0.061 nan 8.280 nan 0.000 0.577 164 L N 3.573 124.815 121.223 0.033 0.000 2.581 164 L HA 0.257 4.593 4.340 -0.006 0.000 0.241 164 L C -2.329 174.545 176.870 0.007 0.000 1.265 164 L CA -1.753 53.101 54.840 0.023 0.000 0.954 164 L CB 1.226 43.271 42.059 -0.023 0.000 1.269 164 L HN -0.122 nan 8.230 nan 0.000 0.475 165 P HA 0.063 nan 4.420 nan 0.000 0.268 165 P C 0.971 178.272 177.300 0.001 0.000 1.204 165 P CA 0.916 64.009 63.100 -0.011 0.000 0.768 165 P CB 1.462 33.152 31.700 -0.017 0.000 0.842 166 G N 1.825 110.624 108.800 -0.002 0.000 2.328 166 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.256 166 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.256 166 G C 0.142 175.051 174.900 0.016 0.000 1.014 166 G CA 0.168 45.272 45.100 0.006 0.000 0.620 166 G HN 0.573 nan 8.290 nan 0.000 0.530 167 V N 2.844 122.772 119.914 0.023 0.000 2.540 167 V HA 0.307 4.423 4.120 -0.006 0.000 0.297 167 V C 1.778 177.881 176.094 0.016 0.000 1.024 167 V CA -0.106 62.216 62.300 0.035 0.000 1.105 167 V CB 0.259 32.110 31.823 0.046 0.000 0.938 167 V HN 1.079 nan 8.190 nan 0.000 0.482 168 C N 5.525 124.839 119.300 0.023 0.000 2.539 168 C HA 0.638 5.094 4.460 -0.006 0.000 0.392 168 C C 0.067 175.067 174.990 0.017 0.000 1.269 168 C CA -1.225 57.806 59.018 0.020 0.000 2.250 168 C CB -0.290 27.466 27.740 0.026 0.000 2.584 168 C HN 0.905 nan 8.230 nan 0.000 0.589 169 K N 2.322 122.744 120.400 0.035 0.000 2.138 169 K HA 0.749 5.065 4.320 -0.006 0.000 0.263 169 K C -1.100 175.545 176.600 0.074 0.000 0.965 169 K CA -0.459 55.876 56.287 0.080 0.000 0.868 169 K CB 1.933 34.507 32.500 0.123 0.000 1.083 169 K HN 0.614 nan 8.250 nan 0.000 0.443 170 V N 1.601 121.539 119.914 0.041 0.000 2.482 170 V HA 0.216 4.333 4.120 -0.006 0.000 0.295 170 V C -0.633 175.297 176.094 -0.273 0.000 1.026 170 V CA -0.825 61.445 62.300 -0.049 0.000 0.856 170 V CB 1.706 33.520 31.823 -0.015 0.000 1.001 170 V HN 0.793 nan 8.190 nan 0.000 0.424 171 S N 3.525 119.038 115.700 -0.311 0.000 2.545 171 S HA 0.638 5.104 4.470 -0.006 0.000 0.275 171 S C -0.148 174.338 174.600 -0.189 0.000 1.299 171 S CA 0.002 57.914 58.200 -0.479 0.000 1.048 171 S CB 0.977 64.027 63.200 -0.249 0.000 0.938 171 S HN 0.954 nan 8.310 nan 0.000 0.496 172 T N 2.429 116.890 114.554 -0.154 0.000 2.993 172 T HA 0.288 4.635 4.350 -0.006 0.000 0.312 172 T C 0.063 174.789 174.700 0.043 0.000 1.115 172 T CA -0.598 61.510 62.100 0.013 0.000 1.027 172 T CB 1.705 70.647 68.868 0.122 0.000 1.116 172 T HN 0.658 nan 8.240 nan 0.000 0.464 173 D N 2.618 123.063 120.400 0.075 0.000 2.347 173 D HA 0.156 4.793 4.640 -0.006 0.000 0.213 173 D C 1.820 178.190 176.300 0.117 0.000 0.985 173 D CA 0.563 54.613 54.000 0.082 0.000 0.879 173 D CB 0.076 40.916 40.800 0.067 0.000 0.919 173 D HN 0.549 nan 8.370 nan 0.000 0.526 174 L N -0.099 121.220 121.223 0.159 0.000 2.291 174 L HA -0.024 4.312 4.340 -0.006 0.000 0.214 174 L C 1.665 178.656 176.870 0.200 0.000 1.120 174 L CA 0.524 55.479 54.840 0.192 0.000 0.799 174 L CB -0.079 42.149 42.059 0.280 0.000 0.925 174 L HN 0.212 nan 8.230 nan 0.000 0.446 175 L N -0.774 120.558 121.223 0.182 0.000 2.592 175 L HA 0.093 4.430 4.340 -0.006 0.000 0.227 175 L C 1.254 178.297 176.870 0.287 0.000 1.127 175 L CA -0.144 54.825 54.840 0.216 0.000 0.884 175 L CB -0.180 41.965 42.059 0.144 0.000 1.065 175 L HN 0.144 nan 8.230 nan 0.000 0.457 176 R N 2.084 122.695 120.500 0.185 0.000 2.442 176 R HA 0.032 4.369 4.340 -0.006 0.000 0.291 176 R C 0.025 176.352 176.300 0.045 0.000 1.069 176 R CA -0.033 56.138 56.100 0.117 0.000 1.022 176 R CB 0.525 30.868 30.300 0.072 0.000 0.976 176 R HN 0.082 nan 8.270 nan 0.000 0.443 177 E N 2.803 122.930 120.200 -0.122 0.000 2.194 177 E HA 0.189 4.535 4.350 -0.006 0.000 0.284 177 E C -0.242 176.295 176.600 -0.106 0.000 1.035 177 E CA -0.516 55.692 56.400 -0.320 0.000 0.836 177 E CB 0.995 30.331 29.700 -0.607 0.000 1.070 177 E HN 0.807 nan 8.360 nan 0.000 0.401 178 G N 2.683 111.461 108.800 -0.036 0.000 2.559 178 G HA2 0.423 4.380 3.960 -0.006 0.000 0.235 178 G HA3 0.423 4.380 3.960 -0.006 0.000 0.235 178 G C -0.481 174.446 174.900 0.046 0.000 1.266 178 G CA 0.389 45.509 45.100 0.034 0.000 0.847 178 G HN 0.712 nan 8.290 nan 0.000 0.583 193 E N 0.353 120.425 120.200 -0.213 0.000 2.085 193 E HA -0.053 4.294 4.350 -0.006 0.000 0.194 193 E C 1.685 177.874 176.600 -0.684 0.000 0.994 193 E CA 2.506 58.620 56.400 -0.476 0.000 0.801 193 E CB -0.824 28.634 29.700 -0.404 0.000 0.743 193 E HN 0.648 nan 8.360 nan 0.000 0.453 194 A N 0.199 122.845 122.820 -0.290 0.000 1.902 194 A HA 0.024 4.340 4.320 -0.006 0.000 0.217 194 A C 2.723 180.357 177.584 0.083 0.000 1.181 194 A CA 1.800 53.810 52.037 -0.045 0.000 0.623 194 A CB -0.473 18.573 19.000 0.075 0.000 0.818 194 A HN 0.464 nan 8.150 nan 0.000 0.443 195 V N -0.382 119.526 119.914 -0.010 0.000 2.379 195 V HA -0.233 3.884 4.120 -0.006 0.000 0.245 195 V C 2.704 178.826 176.094 0.047 0.000 1.044 195 V CA 2.221 64.532 62.300 0.018 0.000 1.036 195 V CB -0.613 31.183 31.823 -0.046 0.000 0.664 195 V HN 0.685 nan 8.190 nan 0.000 0.453 196 Q N -0.337 119.433 119.800 -0.049 0.000 2.096 196 Q HA -0.227 4.109 4.340 -0.006 0.000 0.204 196 Q C 2.022 178.109 176.000 0.146 0.000 0.982 196 Q CA 2.193 57.992 55.803 -0.007 0.000 0.850 196 Q CB -0.454 28.224 28.738 -0.100 0.000 0.901 196 Q HN 0.680 nan 8.270 nan 0.000 0.422 197 Y N -1.138 119.224 120.300 0.103 0.000 2.200 197 Y HA -0.176 4.371 4.550 -0.005 0.000 0.290 197 Y C 2.076 178.024 175.900 0.080 0.000 1.137 197 Y CA 0.777 58.924 58.100 0.078 0.000 1.163 197 Y CB -1.101 37.394 38.460 0.059 0.000 0.988 197 Y HN 0.217 nan 8.280 nan 0.000 0.518 198 Y N 0.550 120.947 120.300 0.163 0.000 2.128 198 Y HA -0.243 4.304 4.550 -0.005 0.000 0.284 198 Y C 2.452 178.385 175.900 0.054 0.000 1.154 198 Y CA 1.869 60.018 58.100 0.082 0.000 1.149 198 Y CB -0.293 38.195 38.460 0.047 0.000 0.976 198 Y HN 0.172 nan 8.280 nan 0.000 0.505 199 E N -0.232 120.106 120.200 0.229 0.000 2.110 199 E HA -0.220 4.127 4.350 -0.006 0.000 0.193 199 E C 1.616 178.280 176.600 0.106 0.000 0.988 199 E CA 1.338 57.818 56.400 0.133 0.000 0.804 199 E CB -0.140 29.617 29.700 0.096 0.000 0.745 199 E HN 0.537 nan 8.360 nan 0.000 0.458 200 D N -0.083 120.393 120.400 0.128 0.000 2.117 200 D HA -0.099 4.538 4.640 -0.006 0.000 0.198 200 D C 1.990 178.324 176.300 0.057 0.000 0.982 200 D CA 1.215 55.278 54.000 0.105 0.000 0.828 200 D CB -0.509 40.376 40.800 0.141 0.000 0.967 200 D HN 0.249 nan 8.370 nan 0.000 0.464 201 G N 0.941 109.759 108.800 0.029 0.000 2.418 201 G HA2 -0.190 3.767 3.960 -0.006 0.000 0.217 201 G HA3 -0.190 3.767 3.960 -0.006 0.000 0.217 201 G C 1.729 176.551 174.900 -0.130 0.000 1.158 201 G CA 1.191 46.238 45.100 -0.088 0.000 0.771 201 G HN 0.382 nan 8.290 nan 0.000 0.545 202 A N 0.483 123.284 122.820 -0.032 0.000 1.972 202 A HA -0.007 4.310 4.320 -0.006 0.000 0.219 202 A C 2.307 179.884 177.584 -0.011 0.000 1.169 202 A CA 1.810 53.837 52.037 -0.016 0.000 0.635 202 A CB -0.408 18.618 19.000 0.042 0.000 0.810 202 A HN 0.370 nan 8.150 nan 0.000 0.446 203 R N -0.347 120.161 120.500 0.014 0.000 2.115 203 R HA -0.026 4.310 4.340 -0.006 0.000 0.230 203 R C 1.819 178.142 176.300 0.039 0.000 1.111 203 R CA 1.383 57.511 56.100 0.046 0.000 0.976 203 R CB -0.373 29.972 30.300 0.075 0.000 0.870 203 R HN 0.579 nan 8.270 nan 0.000 0.445 204 I N 0.490 121.035 120.570 -0.041 0.000 2.179 204 I HA -0.249 3.918 4.170 -0.006 0.000 0.242 204 I C 2.339 178.376 176.117 -0.133 0.000 1.088 204 I CA 1.389 62.618 61.300 -0.117 0.000 1.357 204 I CB -0.300 37.506 38.000 -0.323 0.000 1.051 204 I HN 0.225 nan 8.210 nan 0.000 0.409 205 E N 1.573 121.643 120.200 -0.216 0.000 2.110 205 E HA -0.208 4.138 4.350 -0.006 0.000 0.193 205 E C 2.088 178.800 176.600 0.186 0.000 0.988 205 E CA 1.711 58.145 56.400 0.056 0.000 0.804 205 E CB -0.184 29.523 29.700 0.013 0.000 0.745 205 E HN 0.419 nan 8.360 nan 0.000 0.458 206 A N 0.725 123.607 122.820 0.103 0.000 1.933 206 A HA -0.009 4.308 4.320 -0.006 0.000 0.218 206 A C 2.436 180.102 177.584 0.135 0.000 1.175 206 A CA 1.952 54.049 52.037 0.101 0.000 0.628 206 A CB -0.972 18.070 19.000 0.069 0.000 0.814 206 A HN 0.399 nan 8.150 nan 0.000 0.444 207 A N -0.778 122.155 122.820 0.189 0.000 1.877 207 A HA -0.057 4.260 4.320 -0.006 0.000 0.216 207 A C 2.042 179.792 177.584 0.277 0.000 1.186 207 A CA 1.660 53.867 52.037 0.283 0.000 0.620 207 A CB -0.813 18.333 19.000 0.243 0.000 0.822 207 A HN 0.751 nan 8.150 nan 0.000 0.443 208 F N 0.807 120.843 119.950 0.142 0.000 2.065 208 F HA -0.236 4.289 4.527 -0.004 0.000 0.298 208 F C 2.444 178.309 175.800 0.108 0.000 1.112 208 F CA 2.154 60.229 58.000 0.125 0.000 1.212 208 F CB -0.221 38.895 39.000 0.192 0.000 0.975 208 F HN 0.058 nan 8.300 nan 0.000 0.476 209 R N 0.770 121.278 120.500 0.014 0.000 2.083 209 R HA -0.185 4.151 4.340 -0.006 0.000 0.237 209 R C 2.097 178.324 176.300 -0.121 0.000 1.137 209 R CA 1.762 57.808 56.100 -0.091 0.000 0.951 209 R CB -1.519 28.806 30.300 0.041 0.000 0.851 209 R HN 0.505 nan 8.270 nan 0.000 0.434 210 N N -0.518 118.104 118.700 -0.130 0.000 2.188 210 N HA -0.140 4.596 4.740 -0.006 0.000 0.184 210 N C 1.300 176.561 175.510 -0.416 0.000 1.018 210 N CA 1.211 54.071 53.050 -0.316 0.000 0.858 210 N CB 0.021 38.209 38.487 -0.499 0.000 0.989 210 N HN 0.247 nan 8.380 nan 0.000 0.426 211 Y N -0.311 119.962 120.300 -0.045 0.000 2.498 211 Y HA 0.243 4.789 4.550 -0.006 0.000 0.259 211 Y C 1.805 177.625 175.900 -0.133 0.000 1.086 211 Y CA -0.049 58.038 58.100 -0.021 0.000 1.287 211 Y CB 0.452 38.903 38.460 -0.015 0.000 1.146 211 Y HN -0.024 nan 8.280 nan 0.000 0.523 212 I N -1.329 119.148 120.570 -0.155 0.000 3.136 212 I HA -0.096 4.070 4.170 -0.006 0.000 0.262 212 I C 2.265 178.235 176.117 -0.245 0.000 1.132 212 I CA 1.082 62.230 61.300 -0.253 0.000 1.450 212 I CB -1.152 36.627 38.000 -0.368 0.000 1.315 212 I HN 0.270 nan 8.210 nan 0.000 0.460 213 H N 2.385 121.115 119.070 -0.567 0.000 2.470 213 H HA 0.048 4.600 4.556 -0.006 0.000 0.289 213 H C 1.044 176.403 175.328 0.053 0.000 1.033 213 H CA 0.337 56.206 56.048 -0.298 0.000 1.331 213 H CB 0.561 30.037 29.762 -0.477 0.000 1.414 213 H HN 0.069 nan 8.280 nan 0.000 0.545 214 R N 1.254 121.713 120.500 -0.068 0.000 2.234 214 R HA 0.403 4.740 4.340 -0.006 0.000 0.324 214 R C -0.841 175.415 176.300 -0.073 0.000 1.054 214 R CA -0.000 56.038 56.100 -0.104 0.000 0.912 214 R CB 0.645 30.896 30.300 -0.082 0.000 1.030 214 R HN 0.198 nan 8.270 nan 0.000 0.455 215 A N 3.315 126.022 122.820 -0.187 0.000 2.269 215 A HA 0.287 4.604 4.320 -0.006 0.000 0.327 215 A C -0.949 176.567 177.584 -0.113 0.000 1.112 215 A CA -0.697 51.250 52.037 -0.151 0.000 0.865 215 A CB 1.222 20.019 19.000 -0.337 0.000 1.227 215 A HN 0.765 nan 8.150 nan 0.000 0.498 216 D N -0.411 119.951 120.400 -0.063 0.000 2.168 216 D HA 0.591 5.228 4.640 -0.006 0.000 0.246 216 D C 0.825 177.093 176.300 -0.054 0.000 1.050 216 D CA 0.434 54.410 54.000 -0.040 0.000 0.857 216 D CB 1.747 42.547 40.800 0.000 0.000 1.169 216 D HN 0.444 nan 8.370 nan 0.000 0.453 217 A N 3.833 126.623 122.820 -0.050 0.000 1.930 217 A HA 0.018 4.334 4.320 -0.006 0.000 0.215 217 A C 2.268 179.835 177.584 -0.028 0.000 1.176 217 A CA 1.779 53.788 52.037 -0.046 0.000 0.632 217 A CB -0.708 18.266 19.000 -0.043 0.000 0.819 217 A HN 0.610 nan 8.150 nan 0.000 0.445 218 R N 0.161 120.651 120.500 -0.016 0.000 2.117 218 R HA -0.098 4.239 4.340 -0.006 0.000 0.243 218 R C 1.560 177.859 176.300 -0.001 0.000 1.143 218 R CA 1.676 57.773 56.100 -0.005 0.000 0.968 218 R CB -1.373 28.929 30.300 0.003 0.000 0.863 218 R HN 0.733 nan 8.270 nan 0.000 0.444 219 Q N 0.914 120.713 119.800 -0.002 0.000 2.276 219 Q HA -0.027 4.309 4.340 -0.006 0.000 0.267 219 Q C -0.213 175.786 176.000 -0.003 0.000 1.135 219 Q CA 0.076 55.882 55.803 0.004 0.000 0.910 219 Q CB 0.621 29.363 28.738 0.006 0.000 1.271 219 Q HN 0.597 nan 8.270 nan 0.000 0.417 220 E N 3.089 123.292 120.200 0.005 0.000 2.201 220 E HA -0.008 4.338 4.350 -0.006 0.000 0.193 220 E C 0.191 176.797 176.600 0.010 0.000 0.957 220 E CA 0.629 57.031 56.400 0.004 0.000 0.858 220 E CB 0.428 30.133 29.700 0.007 0.000 0.816 220 E HN 0.753 nan 8.360 nan 0.000 0.475 221 E N 1.251 121.463 120.200 0.019 0.000 2.316 221 E HA 0.245 4.592 4.350 -0.006 0.000 0.258 221 E C -0.740 175.873 176.600 0.021 0.000 0.952 221 E CA -0.796 55.621 56.400 0.028 0.000 0.818 221 E CB 0.829 30.556 29.700 0.045 0.000 1.260 221 E HN -0.307 nan 8.360 nan 0.000 0.416 222 D N 1.362 121.775 120.400 0.022 0.000 2.571 222 D HA 0.052 4.689 4.640 -0.006 0.000 0.231 222 D C -0.273 175.950 176.300 -0.128 0.000 1.133 222 D CA 0.603 54.575 54.000 -0.048 0.000 0.862 222 D CB 0.536 41.338 40.800 0.004 0.000 1.179 222 D HN 0.456 nan 8.370 nan 0.000 0.474 223 S N 1.323 116.881 115.700 -0.236 0.000 2.568 223 S HA 0.689 5.155 4.470 -0.006 0.000 0.302 223 S C -1.013 173.338 174.600 -0.416 0.000 1.082 223 S CA -0.914 57.187 58.200 -0.164 0.000 1.009 223 S CB 1.115 64.322 63.200 0.012 0.000 1.069 223 S HN 0.338 nan 8.310 nan 0.000 0.500 224 Y N -0.088 120.346 120.300 0.224 0.000 2.327 224 Y HA 0.512 5.059 4.550 -0.006 0.000 0.325 224 Y C -0.191 175.974 175.900 0.442 0.000 0.999 224 Y CA -0.662 57.648 58.100 0.350 0.000 1.195 224 Y CB 1.639 40.129 38.460 0.050 0.000 1.132 224 Y HN 0.706 nan 8.280 nan 0.000 0.455 225 E N 4.071 124.631 120.200 0.601 0.000 2.224 225 E HA 0.570 4.916 4.350 -0.006 0.000 0.265 225 E C -1.163 175.629 176.600 0.320 0.000 0.878 225 E CA -0.688 55.918 56.400 0.344 0.000 0.759 225 E CB 2.639 32.516 29.700 0.295 0.000 1.164 225 E HN 0.516 nan 8.360 nan 0.000 0.414 226 I N 2.895 123.443 120.570 -0.037 0.000 2.392 226 I HA 0.374 4.540 4.170 -0.006 0.000 0.295 226 I C -0.864 175.022 176.117 -0.384 0.000 0.985 226 I CA -0.618 60.628 61.300 -0.091 0.000 1.221 226 I CB 0.758 38.581 38.000 -0.294 0.000 1.366 226 I HN 0.400 nan 8.210 nan 0.000 0.467 227 F N 6.202 126.175 119.950 0.037 0.000 2.507 227 F HA 0.501 5.025 4.527 -0.005 0.000 0.328 227 F C -0.035 175.752 175.800 -0.022 0.000 1.136 227 F CA -0.522 57.470 58.000 -0.014 0.000 0.930 227 F CB 1.365 40.346 39.000 -0.032 0.000 1.166 227 F HN 0.152 nan 8.300 nan 0.000 0.436 228 I N 3.838 124.468 120.570 0.100 0.000 2.304 228 I HA 0.405 4.572 4.170 -0.006 0.000 0.291 228 I C -0.615 175.511 176.117 0.015 0.000 1.018 228 I CA -0.092 61.238 61.300 0.051 0.000 1.260 228 I CB 0.578 38.620 38.000 0.071 0.000 1.390 228 I HN 0.590 nan 8.210 nan 0.000 0.475 229 C N 3.665 122.833 119.300 -0.220 0.000 3.171 229 C HA 0.457 4.914 4.460 -0.006 0.000 0.308 229 C C -0.120 174.449 174.990 -0.702 0.000 1.334 229 C CA -0.867 57.970 59.018 -0.301 0.000 1.473 229 C CB 1.698 29.320 27.740 -0.197 0.000 1.866 229 C HN 0.843 nan 8.230 nan 0.000 0.465 230 H N -0.012 118.894 119.070 -0.273 0.000 2.546 230 H HA 0.595 5.148 4.556 -0.006 0.000 0.365 230 H C 0.909 176.221 175.328 -0.027 0.000 1.220 230 H CA 0.093 56.093 56.048 -0.079 0.000 1.386 230 H CB 0.564 30.424 29.762 0.163 0.000 1.510 230 H HN 0.707 nan 8.280 nan 0.000 0.591 231 A N 1.756 124.632 122.820 0.093 0.000 1.908 231 A HA -0.282 4.034 4.320 -0.006 0.000 0.218 231 A C 2.004 179.605 177.584 0.027 0.000 1.181 231 A CA 1.812 53.868 52.037 0.031 0.000 0.627 231 A CB -0.803 18.220 19.000 0.038 0.000 0.818 231 A HN 0.847 nan 8.150 nan 0.000 0.445 232 N N -0.195 118.589 118.700 0.141 0.000 2.166 232 N HA -0.131 4.606 4.740 -0.006 0.000 0.186 232 N C 1.729 177.399 175.510 0.266 0.000 1.019 232 N CA 1.517 54.672 53.050 0.175 0.000 0.856 232 N CB -0.613 38.047 38.487 0.288 0.000 0.993 232 N HN 0.331 nan 8.380 nan 0.000 0.426 233 V N 0.941 120.789 119.914 -0.110 0.000 2.548 233 V HA -0.059 4.057 4.120 -0.006 0.000 0.249 233 V C 1.927 178.050 176.094 0.048 0.000 1.055 233 V CA 0.876 63.136 62.300 -0.066 0.000 1.065 233 V CB -0.204 31.416 31.823 -0.339 0.000 0.681 233 V HN 0.157 nan 8.190 nan 0.000 0.462 234 I N 1.304 121.858 120.570 -0.027 0.000 2.142 234 I HA -0.245 3.922 4.170 -0.006 0.000 0.240 234 I C 2.842 179.017 176.117 0.096 0.000 1.078 234 I CA 2.306 63.621 61.300 0.024 0.000 1.343 234 I CB -0.639 37.361 38.000 -0.001 0.000 1.046 234 I HN 0.397 nan 8.210 nan 0.000 0.405 235 R N 0.429 121.013 120.500 0.140 0.000 2.115 235 R HA -0.222 4.114 4.340 -0.006 0.000 0.230 235 R C 2.374 178.856 176.300 0.303 0.000 1.111 235 R CA 1.462 57.676 56.100 0.189 0.000 0.976 235 R CB -1.205 29.181 30.300 0.144 0.000 0.870 235 R HN 0.328 nan 8.270 nan 0.000 0.445 236 Y N 2.145 122.631 120.300 0.310 0.000 2.097 236 Y HA -0.147 4.400 4.550 -0.006 0.000 0.282 236 Y C 2.233 178.111 175.900 -0.037 0.000 1.152 236 Y CA 1.660 59.838 58.100 0.129 0.000 1.136 236 Y CB -0.201 38.295 38.460 0.059 0.000 0.975 236 Y HN -0.096 nan 8.280 nan 0.000 0.498 237 I N -1.180 119.449 120.570 0.098 0.000 2.208 237 I HA -0.337 3.830 4.170 -0.006 0.000 0.245 237 I C 2.219 178.283 176.117 -0.089 0.000 1.097 237 I CA 1.276 62.595 61.300 0.032 0.000 1.363 237 I CB -0.532 37.544 38.000 0.127 0.000 1.051 237 I HN 0.100 nan 8.210 nan 0.000 0.413 238 V N 0.197 120.078 119.914 -0.055 0.000 2.255 238 V HA -0.353 3.764 4.120 -0.006 0.000 0.247 238 V C 2.586 178.562 176.094 -0.195 0.000 1.051 238 V CA 2.078 64.324 62.300 -0.090 0.000 1.018 238 V CB -0.699 31.114 31.823 -0.016 0.000 0.641 238 V HN 0.568 nan 8.190 nan 0.000 0.445 239 C N -0.562 118.637 119.300 -0.168 0.000 2.413 239 C HA -0.146 4.311 4.460 -0.006 0.000 0.276 239 C C 2.946 177.704 174.990 -0.386 0.000 1.248 239 C CA 1.295 60.197 59.018 -0.193 0.000 1.742 239 C CB -1.051 26.632 27.740 -0.096 0.000 2.017 239 C HN 0.539 nan 8.230 nan 0.000 0.481 240 R N 1.416 121.553 120.500 -0.604 0.000 2.070 240 R HA -0.038 4.299 4.340 -0.006 0.000 0.233 240 R C 2.236 178.241 176.300 -0.492 0.000 1.137 240 R CA 2.005 57.633 56.100 -0.786 0.000 0.945 240 R CB -0.732 28.669 30.300 -1.497 0.000 0.845 240 R HN 0.444 nan 8.270 nan 0.000 0.430 241 A N -0.005 122.639 122.820 -0.293 0.000 1.969 241 A HA -0.050 4.266 4.320 -0.006 0.000 0.218 241 A C 2.014 179.445 177.584 -0.256 0.000 1.169 241 A CA 1.204 53.181 52.037 -0.099 0.000 0.635 241 A CB -0.433 18.548 19.000 -0.032 0.000 0.810 241 A HN 0.344 nan 8.150 nan 0.000 0.445 242 L N -1.482 119.479 121.223 -0.436 0.000 2.591 242 L HA 0.022 4.358 4.340 -0.006 0.000 0.228 242 L C 0.377 176.846 176.870 -0.670 0.000 1.133 242 L CA 0.257 54.676 54.840 -0.701 0.000 0.880 242 L CB -0.298 41.028 42.059 -1.222 0.000 1.033 242 L HN 0.489 nan 8.230 nan 0.000 0.450 243 Q N -0.640 118.920 119.800 -0.399 0.000 2.478 243 Q HA -0.202 4.134 4.340 -0.006 0.000 0.286 243 Q C -0.657 175.366 176.000 0.039 0.000 1.299 243 Q CA 0.319 56.014 55.803 -0.179 0.000 0.826 243 Q CB -1.469 27.207 28.738 -0.102 0.000 1.199 243 Q HN 0.204 nan 8.270 nan 0.000 0.451 244 F N 0.079 119.955 119.950 -0.124 0.000 2.408 244 F HA 0.455 4.981 4.527 -0.002 0.000 0.325 244 F C -1.557 174.177 175.800 -0.110 0.000 1.082 244 F CA -2.971 54.971 58.000 -0.096 0.000 1.032 244 F CB -0.158 38.796 39.000 -0.077 0.000 1.259 244 F HN -0.169 nan 8.300 nan 0.000 0.503 245 P HA 0.089 nan 4.420 nan 0.000 0.267 245 P C -1.928 175.378 177.300 0.010 0.000 1.209 245 P CA -0.872 62.243 63.100 0.025 0.000 0.763 245 P CB 0.183 31.886 31.700 0.006 0.000 0.816 246 P HA -0.173 nan 4.420 nan 0.000 0.223 246 P C 1.076 178.336 177.300 -0.066 0.000 1.151 246 P CA 1.249 64.259 63.100 -0.150 0.000 0.787 246 P CB 0.052 31.616 31.700 -0.226 0.000 0.788 247 E N 0.473 120.679 120.200 0.009 0.000 2.333 247 E HA -0.101 4.246 4.350 -0.006 0.000 0.198 247 E C 1.738 178.472 176.600 0.225 0.000 1.007 247 E CA 1.516 57.980 56.400 0.106 0.000 0.845 247 E CB -1.291 28.443 29.700 0.058 0.000 0.766 247 E HN 0.267 nan 8.360 nan 0.000 0.507 248 G N 1.258 110.174 108.800 0.192 0.000 3.189 248 G HA2 -0.038 3.919 3.960 -0.006 0.000 0.225 248 G HA3 -0.038 3.919 3.960 -0.006 0.000 0.225 248 G C 1.066 176.114 174.900 0.247 0.000 1.159 248 G CA 0.096 45.298 45.100 0.170 0.000 0.763 248 G HN 0.382 nan 8.290 nan 0.000 0.549 249 W N 0.933 122.243 121.300 0.016 0.000 2.350 249 W HA -0.001 4.655 4.660 -0.006 0.000 0.289 249 W C 1.062 177.599 176.519 0.029 0.000 1.215 249 W CA 0.288 57.650 57.345 0.028 0.000 1.236 249 W CB -1.208 28.285 29.460 0.056 0.000 1.130 249 W HN 0.178 nan 8.180 nan 0.000 0.541 250 L N 0.982 122.071 121.223 -0.223 0.000 2.610 250 L HA 0.106 4.443 4.340 -0.006 0.000 0.232 250 L C 2.426 179.215 176.870 -0.134 0.000 1.149 250 L CA 0.484 55.111 54.840 -0.356 0.000 0.872 250 L CB -0.667 41.149 42.059 -0.405 0.000 0.992 250 L HN -0.108 nan 8.230 nan 0.000 0.447 251 R N 0.184 120.661 120.500 -0.037 0.000 2.307 251 R HA 0.127 4.463 4.340 -0.006 0.000 0.199 251 R C 0.109 176.402 176.300 -0.012 0.000 1.000 251 R CA 0.314 56.403 56.100 -0.019 0.000 1.023 251 R CB -0.024 30.279 30.300 0.004 0.000 0.908 251 R HN 0.285 nan 8.270 nan 0.000 0.473 252 L N 0.737 121.955 121.223 -0.009 0.000 2.264 252 L HA 0.259 4.596 4.340 -0.006 0.000 0.289 252 L C 0.044 176.902 176.870 -0.021 0.000 1.044 252 L CA -0.463 54.381 54.840 0.006 0.000 0.807 252 L CB 1.747 43.831 42.059 0.041 0.000 1.192 252 L HN -0.118 nan 8.230 nan 0.000 0.425 253 S N 5.390 121.082 115.700 -0.014 0.000 2.498 253 S HA 0.599 5.066 4.470 -0.006 0.000 0.324 253 S C -0.639 173.956 174.600 -0.008 0.000 1.071 253 S CA -0.605 57.582 58.200 -0.022 0.000 1.113 253 S CB 0.333 63.519 63.200 -0.024 0.000 0.976 253 S HN 0.488 nan 8.310 nan 0.000 0.462 254 L N 5.085 126.304 121.223 -0.006 0.000 2.280 254 L HA 0.479 4.816 4.340 -0.006 0.000 0.287 254 L C 0.032 176.908 176.870 0.009 0.000 1.023 254 L CA -0.990 53.854 54.840 0.008 0.000 0.819 254 L CB 1.097 43.164 42.059 0.013 0.000 1.212 254 L HN 0.567 nan 8.230 nan 0.000 0.420 255 N N 2.241 120.943 118.700 0.004 0.000 2.479 255 N HA 0.024 4.760 4.740 -0.006 0.000 0.257 255 N C -0.159 175.363 175.510 0.020 0.000 1.232 255 N CA 0.035 53.085 53.050 -0.000 0.000 0.920 255 N CB 0.358 38.828 38.487 -0.029 0.000 1.105 255 N HN 0.514 nan 8.380 nan 0.000 0.444 256 N N 0.218 118.937 118.700 0.032 0.000 2.294 256 N HA 0.085 4.822 4.740 -0.006 0.000 0.263 256 N C 1.187 176.730 175.510 0.055 0.000 1.281 256 N CA 1.118 54.204 53.050 0.060 0.000 0.846 256 N CB 0.166 38.692 38.487 0.066 0.000 1.061 256 N HN 0.720 nan 8.380 nan 0.000 0.478 257 G N 0.809 109.657 108.800 0.080 0.000 2.168 257 G HA2 -0.337 3.619 3.960 -0.006 0.000 0.263 257 G HA3 -0.337 3.619 3.960 -0.006 0.000 0.263 257 G C 0.193 175.187 174.900 0.156 0.000 0.977 257 G CA 0.483 45.647 45.100 0.107 0.000 0.659 257 G HN 0.761 nan 8.290 nan 0.000 0.533 258 S N -0.523 115.242 115.700 0.109 0.000 2.603 258 S HA 0.719 5.186 4.470 -0.006 0.000 0.268 258 S C 0.275 174.991 174.600 0.193 0.000 1.317 258 S CA -0.598 57.684 58.200 0.137 0.000 1.012 258 S CB 1.811 65.049 63.200 0.064 0.000 0.926 258 S HN 0.565 nan 8.310 nan 0.000 0.539 259 I N 1.577 122.306 120.570 0.265 0.000 2.378 259 I HA 0.325 4.491 4.170 -0.006 0.000 0.291 259 I C -0.268 175.988 176.117 0.231 0.000 0.992 259 I CA -0.438 61.020 61.300 0.263 0.000 1.154 259 I CB 1.957 40.143 38.000 0.309 0.000 1.315 259 I HN 0.605 nan 8.210 nan 0.000 0.448 260 T N 4.273 118.950 114.554 0.206 0.000 2.792 260 T HA 0.292 4.639 4.350 -0.006 0.000 0.280 260 T C -0.820 173.983 174.700 0.172 0.000 0.990 260 T CA -0.429 61.768 62.100 0.162 0.000 0.960 260 T CB 0.765 69.696 68.868 0.105 0.000 0.939 260 T HN 0.499 nan 8.240 nan 0.000 0.439 261 H N 3.871 122.934 119.070 -0.012 0.000 2.587 261 H HA 0.584 5.136 4.556 -0.006 0.000 0.325 261 H C -1.135 174.098 175.328 -0.159 0.000 1.012 261 H CA -0.880 55.043 56.048 -0.210 0.000 1.213 261 H CB 0.613 30.267 29.762 -0.181 0.000 1.431 261 H HN 0.389 nan 8.280 nan 0.000 0.492 262 L N 5.579 126.763 121.223 -0.065 0.000 2.325 262 L HA 0.401 4.737 4.340 -0.006 0.000 0.278 262 L C -0.606 176.138 176.870 -0.210 0.000 1.023 262 L CA -1.089 53.655 54.840 -0.160 0.000 0.811 262 L CB 2.040 44.034 42.059 -0.108 0.000 1.249 262 L HN 0.384 nan 8.230 nan 0.000 0.431 263 V N 4.320 124.054 119.914 -0.299 0.000 2.384 263 V HA 0.452 4.568 4.120 -0.006 0.000 0.287 263 V C -0.108 175.816 176.094 -0.283 0.000 1.020 263 V CA -0.353 61.730 62.300 -0.360 0.000 0.850 263 V CB 1.701 33.290 31.823 -0.390 0.000 0.987 263 V HN 0.484 nan 8.190 nan 0.000 0.436 264 I N 5.582 125.988 120.570 -0.273 0.000 2.382 264 I HA 0.502 4.669 4.170 -0.006 0.000 0.285 264 I C 0.233 176.252 176.117 -0.163 0.000 1.007 264 I CA -0.681 60.478 61.300 -0.235 0.000 1.142 264 I CB 1.232 39.081 38.000 -0.252 0.000 1.289 264 I HN 0.462 nan 8.210 nan 0.000 0.453 265 R N 5.989 126.411 120.500 -0.130 0.000 2.637 265 R HA 0.275 4.612 4.340 -0.006 0.000 0.269 265 R C -1.605 174.723 176.300 0.047 0.000 1.089 265 R CA -2.055 54.013 56.100 -0.054 0.000 1.177 265 R CB 0.178 30.447 30.300 -0.051 0.000 1.091 265 R HN 0.233 nan 8.270 nan 0.000 0.540 266 P HA -0.163 nan 4.420 nan 0.000 0.216 266 P C 0.607 177.987 177.300 0.134 0.000 1.150 266 P CA 1.471 64.624 63.100 0.089 0.000 0.843 266 P CB 0.113 31.827 31.700 0.024 0.000 0.787 267 N N -1.234 117.519 118.700 0.089 0.000 2.449 267 N HA 0.048 4.784 4.740 -0.006 0.000 0.191 267 N C 1.158 176.738 175.510 0.117 0.000 1.161 267 N CA 0.810 53.912 53.050 0.087 0.000 0.863 267 N CB -1.112 37.392 38.487 0.028 0.000 0.980 267 N HN 0.185 nan 8.380 nan 0.000 0.458 268 G N 0.475 109.354 108.800 0.132 0.000 2.162 268 G HA2 -0.382 3.575 3.960 -0.006 0.000 0.260 268 G HA3 -0.382 3.575 3.960 -0.006 0.000 0.260 268 G C 0.043 174.832 174.900 -0.184 0.000 0.976 268 G CA 0.222 45.228 45.100 -0.158 0.000 0.655 268 G HN 0.739 nan 8.290 nan 0.000 0.533 269 R N 0.185 120.622 120.500 -0.106 0.000 2.484 269 R HA 0.402 4.739 4.340 -0.006 0.000 0.293 269 R C -0.240 175.965 176.300 -0.158 0.000 1.023 269 R CA 0.124 56.157 56.100 -0.112 0.000 1.037 269 R CB 0.402 30.658 30.300 -0.073 0.000 0.951 269 R HN 0.128 nan 8.270 nan 0.000 0.418 270 V N 3.713 123.525 119.914 -0.170 0.000 2.555 270 V HA 0.666 4.782 4.120 -0.006 0.000 0.302 270 V C -0.317 175.673 176.094 -0.173 0.000 1.038 270 V CA -0.756 61.427 62.300 -0.195 0.000 0.887 270 V CB 1.595 33.287 31.823 -0.218 0.000 0.991 270 V HN 0.954 nan 8.190 nan 0.000 0.434 271 A N 4.247 126.960 122.820 -0.179 0.000 2.355 271 A HA 0.836 5.153 4.320 -0.006 0.000 0.317 271 A C -1.150 176.326 177.584 -0.181 0.000 1.094 271 A CA -0.596 51.347 52.037 -0.157 0.000 0.764 271 A CB 1.398 20.315 19.000 -0.139 0.000 1.230 271 A HN 0.830 nan 8.150 nan 0.000 0.448 272 L N 3.063 124.202 121.223 -0.140 0.000 2.268 272 L HA 0.435 4.772 4.340 -0.006 0.000 0.289 272 L C 1.122 177.928 176.870 -0.107 0.000 1.064 272 L CA 0.161 54.929 54.840 -0.120 0.000 0.824 272 L CB 0.347 42.367 42.059 -0.066 0.000 1.202 272 L HN 0.851 nan 8.230 nan 0.000 0.433 273 R N 1.867 122.260 120.500 -0.178 0.000 2.140 273 R HA 0.178 4.515 4.340 -0.006 0.000 0.213 273 R C 0.100 176.400 176.300 -0.000 0.000 1.059 273 R CA 0.552 56.572 56.100 -0.133 0.000 1.000 273 R CB 0.392 30.507 30.300 -0.309 0.000 0.910 273 R HN 0.646 nan 8.270 nan 0.000 0.455 274 T N -0.228 114.350 114.554 0.040 0.000 2.889 274 T HA 0.495 4.842 4.350 -0.006 0.000 0.315 274 T C -2.101 172.655 174.700 0.094 0.000 1.291 274 T CA -0.579 61.579 62.100 0.096 0.000 1.028 274 T CB 1.582 70.550 68.868 0.167 0.000 1.235 274 T HN 0.035 nan 8.240 nan 0.000 0.491 275 L N 2.935 124.209 121.223 0.085 0.000 2.438 275 L HA 0.682 5.019 4.340 -0.006 0.000 0.270 275 L C 0.745 177.660 176.870 0.075 0.000 0.972 275 L CA 0.444 55.330 54.840 0.077 0.000 0.831 275 L CB 1.468 43.562 42.059 0.059 0.000 1.273 275 L HN 0.997 nan 8.230 nan 0.000 0.405 276 G N 2.346 111.194 108.800 0.081 0.000 2.305 276 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.287 276 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.287 276 G C -0.062 174.871 174.900 0.055 0.000 1.036 276 G CA 0.543 45.680 45.100 0.062 0.000 0.887 276 G HN 0.828 nan 8.290 nan 0.000 0.505 277 D N 0.543 121.008 120.400 0.107 0.000 2.358 277 D HA 0.387 5.023 4.640 -0.006 0.000 0.258 277 D C 1.423 177.716 176.300 -0.012 0.000 1.223 277 D CA 0.766 54.829 54.000 0.106 0.000 0.886 277 D CB 0.432 41.373 40.800 0.236 0.000 1.120 277 D HN 0.401 nan 8.370 nan 0.000 0.482 278 T N 0.206 114.607 114.554 -0.254 0.000 3.380 278 T HA 0.335 4.681 4.350 -0.006 0.000 0.289 278 T C 1.486 175.793 174.700 -0.655 0.000 1.012 278 T CA -0.216 61.440 62.100 -0.739 0.000 0.944 278 T CB 0.441 69.049 68.868 -0.434 0.000 1.172 278 T HN 0.247 nan 8.240 nan 0.000 0.502 279 G N 1.809 110.401 108.800 -0.347 0.000 2.470 279 G HA2 -0.055 3.902 3.960 -0.006 0.000 0.220 279 G HA3 -0.055 3.902 3.960 -0.006 0.000 0.220 279 G C 0.926 175.777 174.900 -0.081 0.000 1.121 279 G CA 0.656 45.679 45.100 -0.129 0.000 0.766 279 G HN 0.743 nan 8.290 nan 0.000 0.553 280 F N -0.804 119.153 119.950 0.011 0.000 2.797 280 F HA 0.535 5.059 4.527 -0.005 0.000 0.302 280 F C 0.932 176.729 175.800 -0.005 0.000 1.130 280 F CA -0.840 57.161 58.000 0.001 0.000 1.387 280 F CB -0.151 38.846 39.000 -0.006 0.000 1.107 280 F HN -0.115 nan 8.300 nan 0.000 0.577 281 M N 1.854 121.270 119.600 -0.307 0.000 2.363 281 M HA 0.409 4.886 4.480 -0.006 0.000 0.343 281 M C -2.398 173.849 176.300 -0.089 0.000 1.165 281 M CA -1.882 53.327 55.300 -0.151 0.000 1.046 281 M CB 1.046 33.502 32.600 -0.241 0.000 1.648 281 M HN -0.271 nan 8.290 nan 0.000 0.452 282 P HA 0.102 nan 4.420 nan 0.000 0.268 282 P C -2.157 175.117 177.300 -0.043 0.000 1.205 282 P CA -0.854 62.230 63.100 -0.027 0.000 0.771 282 P CB -0.037 31.659 31.700 -0.008 0.000 0.858 283 P HA -0.188 nan 4.420 nan 0.000 0.218 283 P C 0.947 178.227 177.300 -0.034 0.000 1.148 283 P CA 1.434 64.510 63.100 -0.041 0.000 0.822 283 P CB -0.215 31.466 31.700 -0.030 0.000 0.784 284 D N -0.856 119.530 120.400 -0.024 0.000 2.378 284 D HA -0.136 4.500 4.640 -0.006 0.000 0.222 284 D C 1.045 177.333 176.300 -0.019 0.000 0.980 284 D CA 0.865 54.854 54.000 -0.018 0.000 0.907 284 D CB -0.323 40.471 40.800 -0.011 0.000 0.899 284 D HN 0.131 nan 8.370 nan 0.000 0.527 285 K N 0.327 120.712 120.400 -0.025 0.000 2.374 285 K HA 0.248 4.565 4.320 -0.006 0.000 0.196 285 K C 0.807 177.387 176.600 -0.034 0.000 1.023 285 K CA -0.303 55.970 56.287 -0.023 0.000 1.103 285 K CB 0.918 33.407 32.500 -0.017 0.000 0.848 285 K HN 0.308 nan 8.250 nan 0.000 0.528 286 I N 2.579 123.121 120.570 -0.046 0.000 2.416 286 I HA 0.016 4.183 4.170 -0.006 0.000 0.288 286 I C 0.538 176.634 176.117 -0.035 0.000 1.051 286 I CA -0.027 61.240 61.300 -0.055 0.000 1.375 286 I CB 1.043 39.000 38.000 -0.072 0.000 1.407 286 I HN 0.015 nan 8.210 nan 0.000 0.516 287 T N 2.339 116.878 114.554 -0.026 0.000 2.896 287 T HA 0.504 4.850 4.350 -0.006 0.000 0.297 287 T C 0.334 175.030 174.700 -0.007 0.000 1.108 287 T CA -0.907 61.183 62.100 -0.016 0.000 1.004 287 T CB 2.277 71.139 68.868 -0.011 0.000 1.159 287 T HN 0.547 nan 8.240 nan 0.000 0.499 288 R N 0.090 120.587 120.500 -0.006 0.000 2.335 288 R HA 0.362 4.699 4.340 -0.006 0.000 0.210 288 R C 0.511 176.820 176.300 0.014 0.000 0.892 288 R CA 0.221 56.323 56.100 0.004 0.000 1.048 288 R CB 0.579 30.875 30.300 -0.007 0.000 1.067 288 R HN 0.884 nan 8.270 nan 0.000 0.524 289 S N 0.000 115.699 115.700 -0.002 0.000 2.498 289 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 289 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 289 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517