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 1koh_1_A DATA FIRST_RESID 105 DATA SEQUENCE RGGAGTSQDG TSKNWFKITI PYGRKYDKAW LLSMIQSKSS VPFTPIEFHY DATA SEQUENCE ENTRAQFFVE DASTASALKA VNYKILDREN RRISIIINSS APPHTILNEL DATA SEQUENCE KPEQVEQLKL IMSKRYDGSQ QALDLKGLRS DPDLVAQNID VVLNRRSSMA DATA SEQUENCE ATLRIIEENI PELLSLNLSN NRLYRLDDMS SIVQKAPNLK ILNLSGNELK DATA SEQUENCE SERELDKIKG LKLEELWLDG NSLSDTFRDQ STYISAIRER FPKLLRLDGH DATA SEQUENCE ELPPPIAF 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 105 R HA 0.000 nan 4.340 nan 0.000 0.208 105 R C 0.000 176.308 176.300 0.013 0.000 0.893 105 R CA 0.000 56.107 56.100 0.012 0.000 0.921 105 R CB 0.000 30.306 30.300 0.010 0.000 0.687 106 G N -0.472 108.337 108.800 0.014 0.000 2.138 106 G HA2 0.346 4.306 3.960 -0.000 0.000 0.256 106 G HA3 0.346 4.306 3.960 -0.000 0.000 0.256 106 G C 0.405 175.313 174.900 0.012 0.000 1.141 106 G CA 0.274 45.383 45.100 0.015 0.000 0.967 106 G HN 0.951 nan 8.290 nan 0.000 0.435 107 G N 1.378 110.186 108.800 0.012 0.000 2.448 107 G HA2 0.474 4.434 3.960 -0.000 0.000 0.205 107 G HA3 0.474 4.434 3.960 -0.000 0.000 0.205 107 G C 0.458 175.362 174.900 0.007 0.000 1.409 107 G CA 0.673 45.778 45.100 0.008 0.000 0.562 107 G HN 1.639 nan 8.290 nan 0.000 1.078 108 A N -0.216 122.610 122.820 0.009 0.000 3.426 108 A HA 0.631 4.951 4.320 -0.000 0.000 0.222 108 A C 0.377 177.967 177.584 0.011 0.000 1.090 108 A CA 0.674 52.715 52.037 0.006 0.000 1.026 108 A CB -0.334 18.663 19.000 -0.004 0.000 1.342 108 A HN 1.923 nan 8.150 nan 0.000 0.695 109 G N 0.738 109.553 108.800 0.025 0.000 2.459 109 G HA2 0.260 4.220 3.960 -0.000 0.000 0.273 109 G HA3 0.260 4.220 3.960 -0.000 0.000 0.273 109 G C -0.382 174.549 174.900 0.052 0.000 1.070 109 G CA -0.110 45.015 45.100 0.042 0.000 1.287 109 G HN 0.734 nan 8.290 nan 0.000 0.642 110 T N 0.740 115.325 114.554 0.051 0.000 2.944 110 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 110 T C 1.801 176.535 174.700 0.058 0.000 1.010 110 T CA 0.146 62.275 62.100 0.049 0.000 1.025 110 T CB 1.488 70.378 68.868 0.035 0.000 1.079 110 T HN 1.164 nan 8.240 nan 0.000 0.516 111 S N 0.845 116.577 115.700 0.052 0.000 2.584 111 S HA -0.067 4.403 4.470 -0.000 0.000 0.240 111 S C 0.503 175.127 174.600 0.040 0.000 0.975 111 S CA 0.455 58.685 58.200 0.050 0.000 0.949 111 S CB -0.213 63.011 63.200 0.041 0.000 0.761 111 S HN 0.551 nan 8.310 nan 0.000 0.536 112 Q N 3.403 123.225 119.800 0.038 0.000 2.506 112 Q HA 0.191 4.531 4.340 -0.000 0.000 0.242 112 Q C -0.375 175.645 176.000 0.033 0.000 1.060 112 Q CA -0.321 55.500 55.803 0.030 0.000 0.826 112 Q CB 0.637 29.389 28.738 0.024 0.000 1.169 112 Q HN 0.685 nan 8.270 nan 0.000 0.521 113 D N 0.485 120.905 120.400 0.033 0.000 2.677 113 D HA -0.185 4.455 4.640 -0.000 0.000 0.212 113 D C 0.781 177.100 176.300 0.032 0.000 1.218 113 D CA 1.328 55.349 54.000 0.035 0.000 0.855 113 D CB 0.441 41.255 40.800 0.023 0.000 1.222 113 D HN 0.726 nan 8.370 nan 0.000 0.540 114 G N 0.761 109.582 108.800 0.035 0.000 2.182 114 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.248 114 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.248 114 G C 0.234 175.154 174.900 0.033 0.000 1.042 114 G CA 0.643 45.761 45.100 0.030 0.000 0.775 114 G HN 0.870 nan 8.290 nan 0.000 0.501 115 T N -0.891 113.689 114.554 0.043 0.000 2.889 115 T HA 0.579 4.929 4.350 -0.000 0.000 0.278 115 T C 1.210 175.936 174.700 0.043 0.000 0.995 115 T CA 0.285 62.410 62.100 0.041 0.000 0.966 115 T CB 1.627 70.522 68.868 0.045 0.000 1.237 115 T HN 0.375 nan 8.240 nan 0.000 0.591 116 S N -0.170 115.550 115.700 0.033 0.000 2.967 116 S HA 0.070 4.540 4.470 -0.000 0.000 0.254 116 S C 1.048 175.663 174.600 0.026 0.000 1.089 116 S CA -0.053 58.163 58.200 0.026 0.000 1.183 116 S CB -0.904 62.303 63.200 0.012 0.000 0.848 116 S HN 0.466 nan 8.310 nan 0.000 0.477 117 K N 1.307 121.738 120.400 0.052 0.000 2.015 117 K HA 0.153 4.473 4.320 -0.000 0.000 0.215 117 K C 0.010 176.640 176.600 0.050 0.000 1.027 117 K CA 0.111 56.436 56.287 0.063 0.000 0.960 117 K CB -0.158 32.431 32.500 0.148 0.000 0.798 117 K HN 0.282 nan 8.250 nan 0.000 0.447 118 N N 0.227 119.009 118.700 0.136 0.000 2.568 118 N HA -0.159 4.581 4.740 -0.000 0.000 0.285 118 N C -1.516 174.123 175.510 0.215 0.000 1.602 118 N CA 0.623 53.789 53.050 0.194 0.000 1.043 118 N CB -0.868 37.755 38.487 0.226 0.000 0.920 118 N HN 0.243 nan 8.380 nan 0.000 0.467 119 W N 2.350 123.713 121.300 0.106 0.000 2.436 119 W HA 0.716 5.376 4.660 -0.000 0.000 0.347 119 W C 0.493 177.041 176.519 0.048 0.000 1.136 119 W CA -0.127 57.285 57.345 0.111 0.000 1.286 119 W CB 0.726 30.140 29.460 -0.077 0.000 1.253 119 W HN 0.365 nan 8.180 nan 0.000 0.617 120 F N 0.798 120.806 119.950 0.098 0.000 2.706 120 F HA 0.525 5.052 4.527 -0.000 0.000 0.328 120 F C -0.368 175.467 175.800 0.058 0.000 1.123 120 F CA -1.648 56.366 58.000 0.023 0.000 0.978 120 F CB 1.811 40.794 39.000 -0.028 0.000 1.404 120 F HN -0.025 nan 8.300 nan 0.000 0.497 121 K N 0.805 121.308 120.400 0.172 0.000 2.482 121 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 121 K C -0.506 176.116 176.600 0.037 0.000 0.936 121 K CA -0.442 55.957 56.287 0.187 0.000 0.791 121 K CB 1.972 34.517 32.500 0.076 0.000 1.213 121 K HN 0.515 nan 8.250 nan 0.000 0.428 122 I N 1.538 122.012 120.570 -0.160 0.000 3.462 122 I HA -0.008 4.162 4.170 -0.000 0.000 0.290 122 I C 0.081 175.996 176.117 -0.338 0.000 1.236 122 I CA 0.527 61.567 61.300 -0.433 0.000 1.418 122 I CB 0.312 37.575 38.000 -1.228 0.000 1.102 122 I HN 0.787 nan 8.210 nan 0.000 0.441 123 T N 2.331 116.742 114.554 -0.240 0.000 0.659 123 T HA -0.220 4.130 4.350 -0.000 0.000 0.764 123 T C 0.093 174.716 174.700 -0.129 0.000 0.992 123 T CA 0.731 62.745 62.100 -0.144 0.000 4.027 123 T CB -0.709 68.121 68.868 -0.063 0.000 2.265 123 T HN 0.113 nan 8.240 nan 0.000 0.391 124 I N 7.853 128.369 120.570 -0.089 0.000 2.330 124 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 124 I C -2.046 174.078 176.117 0.013 0.000 1.025 124 I CA -2.472 58.825 61.300 -0.004 0.000 1.197 124 I CB 1.628 39.689 38.000 0.102 0.000 1.358 124 I HN 0.318 nan 8.210 nan 0.000 0.467 125 P HA -0.002 nan 4.420 nan 0.000 0.263 125 P C -0.825 176.440 177.300 -0.059 0.000 1.195 125 P CA 0.429 63.404 63.100 -0.208 0.000 0.762 125 P CB -0.003 31.491 31.700 -0.343 0.000 0.799 126 Y N 0.292 120.666 120.300 0.122 0.000 3.380 126 Y HA -0.244 4.306 4.550 -0.000 0.000 0.211 126 Y C 1.636 177.661 175.900 0.209 0.000 1.394 126 Y CA -0.236 57.941 58.100 0.128 0.000 1.479 126 Y CB -2.156 36.380 38.460 0.126 0.000 1.483 126 Y HN 0.560 nan 8.280 nan 0.000 0.566 127 G N 0.546 109.557 108.800 0.351 0.000 2.404 127 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.213 127 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.213 127 G C 1.078 176.263 174.900 0.475 0.000 1.189 127 G CA 0.476 45.853 45.100 0.462 0.000 0.796 127 G HN 0.402 nan 8.290 nan 0.000 0.532 128 R N 0.938 121.714 120.500 0.461 0.000 2.753 128 R HA 0.070 4.410 4.340 -0.000 0.000 0.213 128 R C 0.865 177.217 176.300 0.086 0.000 1.591 128 R CA 0.482 56.828 56.100 0.410 0.000 1.410 128 R CB -0.355 30.126 30.300 0.302 0.000 0.985 128 R HN 0.243 nan 8.270 nan 0.000 0.496 129 K N -0.539 119.801 120.400 -0.101 0.000 2.447 129 K HA 0.127 4.447 4.320 -0.000 0.000 0.205 129 K C -0.964 175.281 176.600 -0.593 0.000 1.059 129 K CA -0.016 56.011 56.287 -0.434 0.000 1.065 129 K CB 0.870 32.957 32.500 -0.688 0.000 0.885 129 K HN 0.100 nan 8.250 nan 0.000 0.545 130 Y N -0.316 120.130 120.300 0.244 0.000 2.615 130 Y HA 0.174 4.724 4.550 -0.000 0.000 0.341 130 Y C -0.361 175.725 175.900 0.310 0.000 1.089 130 Y CA -1.798 56.453 58.100 0.253 0.000 1.049 130 Y CB 0.793 39.532 38.460 0.464 0.000 1.296 130 Y HN -0.151 nan 8.280 nan 0.000 0.470 131 D N 1.578 122.248 120.400 0.450 0.000 2.434 131 D HA -0.026 4.614 4.640 -0.000 0.000 0.252 131 D C 0.967 177.515 176.300 0.412 0.000 1.185 131 D CA 0.395 54.606 54.000 0.353 0.000 0.886 131 D CB 1.076 42.051 40.800 0.291 0.000 1.148 131 D HN 0.622 nan 8.370 nan 0.000 0.483 132 K N 3.026 123.657 120.400 0.384 0.000 2.286 132 K HA -0.229 4.091 4.320 -0.000 0.000 0.203 132 K C 1.374 178.022 176.600 0.079 0.000 1.045 132 K CA 1.427 57.908 56.287 0.324 0.000 0.935 132 K CB 0.042 32.756 32.500 0.356 0.000 0.737 132 K HN 0.503 nan 8.250 nan 0.000 0.460 133 A N -0.195 122.704 122.820 0.133 0.000 1.943 133 A HA -0.065 4.255 4.320 -0.000 0.000 0.213 133 A C 1.737 179.394 177.584 0.121 0.000 1.181 133 A CA 0.483 52.562 52.037 0.070 0.000 0.653 133 A CB -0.661 18.385 19.000 0.076 0.000 0.833 133 A HN 0.624 nan 8.150 nan 0.000 0.451 134 W N 0.695 122.016 121.300 0.036 0.000 2.381 134 W HA -0.116 4.544 4.660 -0.000 0.000 0.323 134 W C 1.838 178.370 176.519 0.021 0.000 1.194 134 W CA 1.767 59.130 57.345 0.031 0.000 1.296 134 W CB -0.687 28.811 29.460 0.064 0.000 1.175 134 W HN 0.261 nan 8.180 nan 0.000 0.465 135 L N 0.715 122.088 121.223 0.250 0.000 2.064 135 L HA -0.288 4.052 4.340 -0.000 0.000 0.216 135 L C 2.393 179.187 176.870 -0.126 0.000 1.077 135 L CA 2.113 56.932 54.840 -0.035 0.000 0.766 135 L CB -0.677 41.603 42.059 0.368 0.000 0.890 135 L HN 0.224 nan 8.230 nan 0.000 0.435 136 L N -1.332 119.851 121.223 -0.065 0.000 2.291 136 L HA -0.142 4.198 4.340 -0.000 0.000 0.214 136 L C 2.498 179.281 176.870 -0.145 0.000 1.120 136 L CA 0.872 55.646 54.840 -0.109 0.000 0.799 136 L CB -0.132 41.774 42.059 -0.254 0.000 0.925 136 L HN 0.246 nan 8.230 nan 0.000 0.446 137 S N -0.815 114.764 115.700 -0.202 0.000 2.371 137 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 137 S C 1.965 176.410 174.600 -0.257 0.000 1.029 137 S CA 1.013 59.082 58.200 -0.218 0.000 0.978 137 S CB 0.032 63.117 63.200 -0.191 0.000 0.833 137 S HN 0.256 nan 8.310 nan 0.000 0.466 138 M N 1.004 120.360 119.600 -0.408 0.000 2.123 138 M HA 0.137 4.617 4.480 -0.000 0.000 0.263 138 M C 1.355 177.538 176.300 -0.195 0.000 1.069 138 M CA 1.151 56.214 55.300 -0.395 0.000 1.133 138 M CB -1.196 30.971 32.600 -0.722 0.000 1.356 138 M HN 0.212 nan 8.290 nan 0.000 0.415 139 I N 0.849 121.347 120.570 -0.120 0.000 3.340 139 I HA -0.209 3.961 4.170 -0.000 0.000 0.319 139 I C 1.550 177.802 176.117 0.226 0.000 1.092 139 I CA 0.431 61.768 61.300 0.061 0.000 1.258 139 I CB -0.540 37.559 38.000 0.165 0.000 1.005 139 I HN 0.431 nan 8.210 nan 0.000 0.582 140 Q N 0.129 119.977 119.800 0.079 0.000 2.299 140 Q HA -0.066 4.274 4.340 -0.000 0.000 0.170 140 Q C 1.874 177.858 176.000 -0.026 0.000 0.664 140 Q CA 0.975 56.809 55.803 0.052 0.000 0.895 140 Q CB -0.344 28.305 28.738 -0.148 0.000 1.203 140 Q HN 0.280 nan 8.270 nan 0.000 0.382 141 S N 0.040 115.691 115.700 -0.081 0.000 2.462 141 S HA -0.122 4.347 4.470 -0.000 0.000 0.243 141 S C 1.498 176.065 174.600 -0.055 0.000 1.003 141 S CA 1.543 59.695 58.200 -0.080 0.000 0.970 141 S CB -0.090 63.045 63.200 -0.108 0.000 0.762 141 S HN 0.304 nan 8.310 nan 0.000 0.510 142 K N 0.781 121.158 120.400 -0.039 0.000 2.402 142 K HA 0.322 4.642 4.320 -0.000 0.000 0.203 142 K C 0.379 176.981 176.600 0.003 0.000 1.077 142 K CA 0.010 56.281 56.287 -0.026 0.000 1.051 142 K CB 0.818 33.292 32.500 -0.042 0.000 0.907 142 K HN 0.270 nan 8.250 nan 0.000 0.554 143 S N 0.194 115.915 115.700 0.035 0.000 2.505 143 S HA 0.072 4.542 4.470 -0.000 0.000 0.276 143 S C 0.897 175.522 174.600 0.041 0.000 1.274 143 S CA -0.267 57.974 58.200 0.068 0.000 1.053 143 S CB 0.857 64.165 63.200 0.179 0.000 0.919 143 S HN 0.288 nan 8.310 nan 0.000 0.490 144 S N 3.071 118.787 115.700 0.027 0.000 2.389 144 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 144 S C 0.902 175.511 174.600 0.014 0.000 1.052 144 S CA 1.495 59.702 58.200 0.012 0.000 1.053 144 S CB -0.581 62.621 63.200 0.003 0.000 0.886 144 S HN 1.052 nan 8.310 nan 0.000 0.456 145 V N -1.466 118.471 119.914 0.038 0.000 3.130 145 V HA 0.690 4.810 4.120 -0.000 0.000 0.310 145 V C -2.948 173.189 176.094 0.072 0.000 1.158 145 V CA -2.661 59.659 62.300 0.033 0.000 1.029 145 V CB 2.077 33.914 31.823 0.023 0.000 1.057 145 V HN -0.084 nan 8.190 nan 0.000 0.436 146 P HA 0.390 nan 4.420 nan 0.000 0.275 146 P C -0.737 176.589 177.300 0.044 0.000 1.266 146 P CA 0.133 63.183 63.100 -0.083 0.000 0.793 146 P CB 1.103 32.724 31.700 -0.132 0.000 1.074 147 F N -2.812 117.096 119.950 -0.070 0.000 1.996 147 F HA 0.581 5.108 4.527 -0.000 0.000 0.215 147 F C -0.588 175.165 175.800 -0.079 0.000 1.284 147 F CA 0.050 58.010 58.000 -0.067 0.000 1.226 147 F CB -0.530 38.444 39.000 -0.044 0.000 1.998 147 F HN 0.385 nan 8.300 nan 0.000 0.114 148 T N -2.063 112.740 114.554 0.414 0.000 3.794 148 T HA 0.172 4.522 4.350 -0.000 0.000 0.262 148 T C -3.326 171.499 174.700 0.209 0.000 0.641 148 T CA -1.007 61.190 62.100 0.162 0.000 0.927 148 T CB -0.703 68.204 68.868 0.066 0.000 1.328 148 T HN 0.238 nan 8.240 nan 0.000 0.474 149 P HA 0.223 nan 4.420 nan 0.000 0.259 149 P C -0.002 177.340 177.300 0.070 0.000 1.211 149 P CA -0.306 62.762 63.100 -0.054 0.000 0.810 149 P CB 0.069 31.633 31.700 -0.227 0.000 0.815 150 I N 3.266 123.939 120.570 0.172 0.000 2.297 150 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 150 I C 0.945 177.058 176.117 -0.006 0.000 1.033 150 I CA -0.442 60.964 61.300 0.176 0.000 1.253 150 I CB -0.064 38.188 38.000 0.420 0.000 1.396 150 I HN 0.422 nan 8.210 nan 0.000 0.476 151 E N 3.742 123.916 120.200 -0.043 0.000 2.271 151 E HA -0.273 4.077 4.350 -0.000 0.000 0.223 151 E C -0.436 176.030 176.600 -0.223 0.000 1.223 151 E CA 0.395 56.696 56.400 -0.165 0.000 0.704 151 E CB -1.073 28.378 29.700 -0.415 0.000 1.194 151 E HN 0.554 nan 8.360 nan 0.000 0.375 152 F N 1.589 121.450 119.950 -0.149 0.000 2.586 152 F HA 0.148 4.674 4.527 -0.000 0.000 0.344 152 F C 1.250 177.047 175.800 -0.005 0.000 1.188 152 F CA 1.348 59.300 58.000 -0.080 0.000 1.359 152 F CB 0.464 39.456 39.000 -0.014 0.000 1.129 152 F HN 0.332 nan 8.300 nan 0.000 0.609 153 H N 1.462 120.262 119.070 -0.450 0.000 2.988 153 H HA 0.240 4.796 4.556 -0.000 0.000 0.284 153 H C -2.034 173.040 175.328 -0.424 0.000 1.284 153 H CA -1.406 54.529 56.048 -0.187 0.000 1.431 153 H CB 0.151 29.893 29.762 -0.034 0.000 1.954 153 H HN 0.544 nan 8.280 nan 0.000 0.509 154 Y N 0.656 120.944 120.300 -0.020 0.000 2.408 154 Y HA 0.462 5.012 4.550 -0.000 0.000 0.324 154 Y C 0.289 176.083 175.900 -0.177 0.000 1.302 154 Y CA -0.474 57.582 58.100 -0.073 0.000 1.384 154 Y CB 1.525 40.001 38.460 0.027 0.000 1.367 154 Y HN 0.739 nan 8.280 nan 0.000 0.525 155 E N 1.482 121.706 120.200 0.040 0.000 2.454 155 E HA 0.137 4.487 4.350 -0.000 0.000 0.315 155 E C -0.336 176.275 176.600 0.019 0.000 0.907 155 E CA -0.195 56.173 56.400 -0.053 0.000 0.797 155 E CB 0.493 30.105 29.700 -0.146 0.000 1.396 155 E HN 0.765 nan 8.360 nan 0.000 0.389 156 N N 1.474 120.190 118.700 0.026 0.000 1.518 156 N HA -0.277 4.463 4.740 -0.000 0.000 0.146 156 N C 0.490 176.049 175.510 0.081 0.000 0.621 156 N CA 2.959 56.031 53.050 0.037 0.000 1.108 156 N CB -1.161 37.340 38.487 0.023 0.000 1.310 156 N HN 0.533 nan 8.380 nan 0.000 0.457 157 T N 0.189 114.801 114.554 0.096 0.000 3.214 157 T HA 0.336 4.686 4.350 -0.000 0.000 0.264 157 T C 0.681 175.485 174.700 0.174 0.000 1.012 157 T CA -0.083 62.108 62.100 0.150 0.000 0.901 157 T CB -0.076 68.907 68.868 0.191 0.000 1.070 157 T HN 0.667 nan 8.240 nan 0.000 0.561 158 R N -0.145 120.430 120.500 0.126 0.000 2.854 158 R HA 0.868 5.208 4.340 -0.000 0.000 0.271 158 R C -1.675 174.627 176.300 0.004 0.000 0.994 158 R CA -1.155 54.988 56.100 0.071 0.000 0.945 158 R CB 1.575 31.872 30.300 -0.005 0.000 1.194 158 R HN 0.039 nan 8.270 nan 0.000 0.476 159 A N 1.780 124.537 122.820 -0.106 0.000 2.371 159 A HA 0.488 4.808 4.320 -0.000 0.000 0.311 159 A C -1.293 176.083 177.584 -0.348 0.000 1.068 159 A CA -0.824 50.941 52.037 -0.455 0.000 0.744 159 A CB 1.667 20.387 19.000 -0.468 0.000 1.239 159 A HN 0.838 nan 8.150 nan 0.000 0.435 160 Q N 0.857 120.411 119.800 -0.410 0.000 2.284 160 Q HA 0.743 5.082 4.340 -0.000 0.000 0.269 160 Q C -1.480 174.360 176.000 -0.268 0.000 1.026 160 Q CA -0.724 54.930 55.803 -0.249 0.000 0.831 160 Q CB 1.672 30.396 28.738 -0.023 0.000 1.322 160 Q HN 0.950 nan 8.270 nan 0.000 0.419 161 F N -0.325 119.538 119.950 -0.144 0.000 2.576 161 F HA 0.739 5.266 4.527 -0.000 0.000 0.313 161 F C -1.274 174.597 175.800 0.117 0.000 1.078 161 F CA -1.398 56.520 58.000 -0.137 0.000 0.921 161 F CB 1.093 40.169 39.000 0.127 0.000 1.232 161 F HN 0.481 nan 8.300 nan 0.000 0.459 162 F N 0.952 121.093 119.950 0.318 0.000 2.362 162 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 162 F C 0.153 176.138 175.800 0.309 0.000 1.161 162 F CA -1.144 57.066 58.000 0.351 0.000 1.085 162 F CB 1.415 40.794 39.000 0.631 0.000 1.311 162 F HN 0.326 nan 8.300 nan 0.000 0.524 163 V N -0.443 119.670 119.914 0.332 0.000 3.165 163 V HA 0.286 4.406 4.120 -0.000 0.000 0.309 163 V C -0.263 175.541 176.094 -0.483 0.000 1.267 163 V CA -0.685 61.606 62.300 -0.015 0.000 1.067 163 V CB 2.074 33.888 31.823 -0.014 0.000 1.082 163 V HN 0.815 nan 8.190 nan 0.000 0.451 164 E N -0.400 119.505 120.200 -0.491 0.000 3.312 164 E HA 0.156 4.506 4.350 -0.000 0.000 0.178 164 E C -0.729 175.652 176.600 -0.365 0.000 1.204 164 E CA -0.309 55.685 56.400 -0.677 0.000 1.335 164 E CB 0.175 29.511 29.700 -0.607 0.000 1.680 164 E HN 0.795 nan 8.360 nan 0.000 0.503 165 D N 2.146 122.392 120.400 -0.257 0.000 2.502 165 D HA 0.036 4.676 4.640 -0.000 0.000 0.249 165 D C 0.626 176.766 176.300 -0.267 0.000 1.188 165 D CA 0.371 54.254 54.000 -0.196 0.000 0.890 165 D CB 0.951 41.672 40.800 -0.132 0.000 1.140 165 D HN 0.294 nan 8.370 nan 0.000 0.505 166 A N 2.882 125.542 122.820 -0.268 0.000 2.084 166 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 166 A C 2.172 179.551 177.584 -0.341 0.000 1.161 166 A CA 1.917 53.711 52.037 -0.404 0.000 0.653 166 A CB -0.457 18.413 19.000 -0.217 0.000 0.802 166 A HN 0.575 nan 8.150 nan 0.000 0.457 167 S N -0.227 115.346 115.700 -0.211 0.000 2.345 167 S HA -0.168 4.302 4.470 -0.000 0.000 0.219 167 S C 2.008 176.518 174.600 -0.151 0.000 1.031 167 S CA 1.778 59.888 58.200 -0.150 0.000 0.984 167 S CB -1.474 61.669 63.200 -0.096 0.000 0.874 167 S HN 0.637 nan 8.310 nan 0.000 0.451 168 T N 2.943 117.411 114.554 -0.144 0.000 2.529 168 T HA -0.091 4.259 4.350 -0.000 0.000 0.261 168 T C 2.182 176.783 174.700 -0.165 0.000 1.110 168 T CA 1.554 63.593 62.100 -0.102 0.000 1.192 168 T CB -1.500 67.328 68.868 -0.066 0.000 0.864 168 T HN 0.689 nan 8.240 nan 0.000 0.407 169 A N 2.034 124.697 122.820 -0.262 0.000 1.893 169 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 169 A C 2.630 180.068 177.584 -0.244 0.000 1.309 169 A CA 3.104 54.955 52.037 -0.310 0.000 0.681 169 A CB -1.601 17.020 19.000 -0.630 0.000 0.842 169 A HN 0.543 nan 8.150 nan 0.000 0.468 170 S N -0.728 114.808 115.700 -0.272 0.000 2.493 170 S HA 0.064 4.534 4.470 -0.000 0.000 0.243 170 S C 1.785 176.327 174.600 -0.097 0.000 0.991 170 S CA 0.971 59.072 58.200 -0.166 0.000 0.957 170 S CB -0.352 62.751 63.200 -0.161 0.000 0.756 170 S HN 0.893 nan 8.310 nan 0.000 0.521 171 A N -0.034 122.732 122.820 -0.089 0.000 2.251 171 A HA 0.316 4.636 4.320 -0.000 0.000 0.209 171 A C 1.575 179.140 177.584 -0.032 0.000 1.187 171 A CA 0.279 52.290 52.037 -0.044 0.000 0.823 171 A CB -0.104 18.883 19.000 -0.023 0.000 0.846 171 A HN 0.376 nan 8.150 nan 0.000 0.486 172 L N -0.851 120.335 121.223 -0.062 0.000 2.298 172 L HA 0.124 4.464 4.340 -0.000 0.000 0.209 172 L C 2.128 178.977 176.870 -0.036 0.000 1.084 172 L CA 1.467 56.273 54.840 -0.056 0.000 0.816 172 L CB -0.363 41.626 42.059 -0.117 0.000 0.967 172 L HN 0.286 nan 8.230 nan 0.000 0.460 173 K N 1.062 121.437 120.400 -0.040 0.000 2.360 173 K HA -0.049 4.271 4.320 -0.000 0.000 0.201 173 K C 1.702 178.302 176.600 0.001 0.000 1.046 173 K CA 1.434 57.709 56.287 -0.018 0.000 0.945 173 K CB -0.207 32.282 32.500 -0.019 0.000 0.750 173 K HN 0.207 nan 8.250 nan 0.000 0.464 174 A N -0.228 122.591 122.820 -0.002 0.000 2.275 174 A HA 0.150 4.470 4.320 -0.000 0.000 0.212 174 A C 1.336 178.932 177.584 0.019 0.000 1.201 174 A CA 0.398 52.442 52.037 0.012 0.000 0.843 174 A CB 0.103 19.105 19.000 0.004 0.000 0.873 174 A HN 0.100 nan 8.150 nan 0.000 0.492 175 V N 0.766 120.689 119.914 0.014 0.000 3.649 175 V HA 0.019 4.138 4.120 -0.000 0.000 0.275 175 V C 0.730 176.840 176.094 0.025 0.000 1.281 175 V CA -0.069 62.239 62.300 0.013 0.000 1.143 175 V CB -1.123 30.707 31.823 0.013 0.000 0.892 175 V HN 0.586 nan 8.190 nan 0.000 0.441 176 N N 1.112 119.840 118.700 0.047 0.000 2.454 176 N HA -0.106 4.634 4.740 -0.000 0.000 0.260 176 N C 0.468 176.083 175.510 0.174 0.000 1.218 176 N CA 0.121 53.224 53.050 0.088 0.000 0.904 176 N CB -0.207 38.325 38.487 0.075 0.000 1.065 176 N HN 0.405 nan 8.380 nan 0.000 0.462 177 Y N 1.862 122.174 120.300 0.020 0.000 4.236 177 Y HA -0.358 4.191 4.550 -0.000 0.000 0.220 177 Y C 0.396 176.309 175.900 0.022 0.000 1.115 177 Y CA 1.704 59.822 58.100 0.029 0.000 1.811 177 Y CB -1.237 37.240 38.460 0.028 0.000 1.581 177 Y HN 0.715 nan 8.280 nan 0.000 0.643 178 K N -0.069 120.275 120.400 -0.093 0.000 2.172 178 K HA 0.163 4.482 4.320 -0.000 0.000 0.203 178 K C 0.820 177.322 176.600 -0.164 0.000 1.040 178 K CA 0.444 56.644 56.287 -0.146 0.000 0.974 178 K CB 0.284 32.748 32.500 -0.060 0.000 0.857 178 K HN 0.123 nan 8.250 nan 0.000 0.464 179 I N 2.278 122.774 120.570 -0.124 0.000 2.872 179 I HA -0.024 4.146 4.170 -0.000 0.000 0.291 179 I C 0.257 176.323 176.117 -0.086 0.000 1.216 179 I CA 0.233 61.455 61.300 -0.130 0.000 1.424 179 I CB -0.017 37.869 38.000 -0.189 0.000 1.351 179 I HN 0.133 nan 8.210 nan 0.000 0.592 180 L N 5.577 126.792 121.223 -0.014 0.000 2.485 180 L HA 0.278 4.618 4.340 -0.000 0.000 0.260 180 L C -0.232 176.729 176.870 0.152 0.000 0.998 180 L CA -0.689 54.172 54.840 0.035 0.000 0.883 180 L CB 0.780 42.827 42.059 -0.021 0.000 1.196 180 L HN 0.701 nan 8.230 nan 0.000 0.443 181 D N 3.086 123.611 120.400 0.209 0.000 2.312 181 D HA -0.038 4.602 4.640 -0.000 0.000 0.244 181 D C 1.318 177.681 176.300 0.105 0.000 1.328 181 D CA 0.008 54.137 54.000 0.214 0.000 0.965 181 D CB 0.624 41.568 40.800 0.240 0.000 1.140 181 D HN 0.549 nan 8.370 nan 0.000 0.523 182 R N 0.446 120.961 120.500 0.025 0.000 2.256 182 R HA -0.267 4.073 4.340 -0.000 0.000 0.216 182 R C 1.612 177.929 176.300 0.028 0.000 1.080 182 R CA 1.521 57.618 56.100 -0.005 0.000 0.848 182 R CB -1.502 28.765 30.300 -0.054 0.000 0.794 182 R HN 0.433 nan 8.270 nan 0.000 0.438 183 E N 0.696 120.916 120.200 0.035 0.000 2.352 183 E HA -0.208 4.142 4.350 -0.000 0.000 0.203 183 E C 0.173 176.799 176.600 0.044 0.000 1.024 183 E CA 1.510 57.929 56.400 0.031 0.000 0.842 183 E CB -0.409 29.308 29.700 0.028 0.000 0.753 183 E HN 0.699 nan 8.360 nan 0.000 0.508 184 N N -1.452 117.286 118.700 0.063 0.000 3.158 184 N HA -0.160 4.580 4.740 -0.000 0.000 0.245 184 N C -0.818 174.740 175.510 0.080 0.000 1.123 184 N CA -0.103 52.985 53.050 0.063 0.000 0.791 184 N CB -0.497 38.017 38.487 0.046 0.000 1.117 184 N HN 0.018 nan 8.380 nan 0.000 0.545 185 R N 0.230 120.796 120.500 0.111 0.000 2.606 185 R HA 0.524 4.864 4.340 -0.000 0.000 0.249 185 R C -0.059 176.326 176.300 0.141 0.000 1.127 185 R CA -0.553 55.630 56.100 0.137 0.000 1.133 185 R CB 0.630 31.027 30.300 0.163 0.000 1.243 185 R HN 0.025 nan 8.270 nan 0.000 0.558 186 R N 0.841 121.442 120.500 0.169 0.000 2.393 186 R HA 0.311 4.651 4.340 -0.000 0.000 0.310 186 R C -0.294 176.116 176.300 0.183 0.000 0.968 186 R CA -1.029 55.144 56.100 0.122 0.000 0.867 186 R CB 1.251 31.637 30.300 0.145 0.000 1.124 186 R HN 0.333 nan 8.270 nan 0.000 0.450 187 I N 1.527 122.166 120.570 0.116 0.000 2.836 187 I HA -0.048 4.122 4.170 -0.000 0.000 0.285 187 I C 0.508 176.719 176.117 0.156 0.000 1.174 187 I CA 0.680 62.066 61.300 0.142 0.000 1.405 187 I CB 0.793 38.806 38.000 0.022 0.000 1.385 187 I HN 0.575 nan 8.210 nan 0.000 0.594 188 S N 5.702 121.502 115.700 0.166 0.000 2.659 188 S HA 0.705 5.175 4.470 -0.000 0.000 0.312 188 S C -0.735 173.908 174.600 0.070 0.000 1.114 188 S CA -0.745 57.532 58.200 0.127 0.000 1.063 188 S CB 0.829 64.102 63.200 0.120 0.000 0.996 188 S HN 0.241 nan 8.310 nan 0.000 0.478 189 I N 3.186 123.785 120.570 0.048 0.000 2.330 189 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 189 I C -0.745 175.362 176.117 -0.017 0.000 1.001 189 I CA -0.538 60.763 61.300 0.002 0.000 1.193 189 I CB 1.234 39.230 38.000 -0.008 0.000 1.345 189 I HN 0.627 nan 8.210 nan 0.000 0.461 190 I N 7.879 128.422 120.570 -0.044 0.000 2.307 190 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 190 I C -0.211 175.875 176.117 -0.051 0.000 1.021 190 I CA 0.068 61.343 61.300 -0.041 0.000 1.224 190 I CB 0.441 38.411 38.000 -0.049 0.000 1.376 190 I HN 0.349 nan 8.210 nan 0.000 0.470 191 I N 7.031 127.587 120.570 -0.022 0.000 2.354 191 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 191 I C -0.482 175.671 176.117 0.060 0.000 0.989 191 I CA -0.498 60.807 61.300 0.009 0.000 1.188 191 I CB 1.008 39.018 38.000 0.017 0.000 1.342 191 I HN 0.492 nan 8.210 nan 0.000 0.457 192 N N 3.389 122.132 118.700 0.072 0.000 2.287 192 N HA 0.260 5.000 4.740 -0.000 0.000 0.289 192 N C -0.818 174.587 175.510 -0.175 0.000 1.066 192 N CA -0.554 52.494 53.050 -0.003 0.000 0.841 192 N CB 2.155 40.609 38.487 -0.054 0.000 1.599 192 N HN 0.561 nan 8.380 nan 0.000 0.476 193 S N 0.282 115.695 115.700 -0.479 0.000 2.572 193 S HA 0.636 5.106 4.470 -0.000 0.000 0.279 193 S C 0.398 174.581 174.600 -0.695 0.000 1.341 193 S CA -0.144 57.274 58.200 -1.304 0.000 1.043 193 S CB 1.044 63.702 63.200 -0.903 0.000 0.887 193 S HN 0.566 nan 8.310 nan 0.000 0.516 194 S N 0.387 115.689 115.700 -0.663 0.000 2.655 194 S HA 0.604 5.073 4.470 -0.000 0.000 0.273 194 S C -0.708 173.760 174.600 -0.220 0.000 1.177 194 S CA -0.308 57.684 58.200 -0.347 0.000 0.918 194 S CB -0.085 62.926 63.200 -0.314 0.000 1.217 194 S HN 1.641 nan 8.310 nan 0.000 0.492 195 A N 1.519 124.198 122.820 -0.235 0.000 2.327 195 A HA 0.700 5.020 4.320 -0.000 0.000 0.255 195 A C -2.622 174.731 177.584 -0.385 0.000 1.099 195 A CA -0.829 51.068 52.037 -0.233 0.000 0.801 195 A CB -0.875 17.991 19.000 -0.224 0.000 1.062 195 A HN 0.543 nan 8.150 nan 0.000 0.496 196 P HA 0.289 nan 4.420 nan 0.000 0.279 196 P C -2.530 174.197 177.300 -0.955 0.000 1.282 196 P CA -1.354 60.935 63.100 -1.351 0.000 0.788 196 P CB -0.455 30.527 31.700 -1.196 0.000 1.139 197 P HA -0.181 nan 4.420 nan 0.000 0.258 197 P C -0.316 176.896 177.300 -0.146 0.000 1.136 197 P CA 1.143 64.079 63.100 -0.273 0.000 0.761 197 P CB -0.743 30.718 31.700 -0.398 0.000 0.724 198 H N 0.652 119.902 119.070 0.300 0.000 1.914 198 H HA -0.170 4.386 4.556 -0.000 0.000 0.328 198 H C 0.336 175.662 175.328 -0.003 0.000 0.872 198 H CA 0.712 56.847 56.048 0.144 0.000 1.078 198 H CB -2.108 27.738 29.762 0.139 0.000 1.570 198 H HN 0.342 nan 8.280 nan 0.000 0.315 199 T N 1.038 115.583 114.554 -0.014 0.000 2.788 199 T HA 0.017 4.366 4.350 -0.000 0.000 0.333 199 T C 2.258 176.956 174.700 -0.003 0.000 1.090 199 T CA -0.123 61.939 62.100 -0.062 0.000 1.094 199 T CB 0.831 69.627 68.868 -0.119 0.000 0.999 199 T HN 0.205 nan 8.240 nan 0.000 0.549 200 I N 0.764 121.327 120.570 -0.012 0.000 2.404 200 I HA -0.293 3.877 4.170 -0.000 0.000 0.236 200 I C 1.319 177.442 176.117 0.010 0.000 0.953 200 I CA 1.256 62.557 61.300 0.001 0.000 1.253 200 I CB -1.331 36.664 38.000 -0.008 0.000 0.960 200 I HN 0.618 nan 8.210 nan 0.000 0.402 201 L N 0.374 121.596 121.223 -0.002 0.000 2.277 201 L HA -0.298 4.042 4.340 -0.000 0.000 0.426 201 L C 0.298 177.168 176.870 0.001 0.000 1.004 201 L CA 0.247 55.088 54.840 0.001 0.000 1.153 201 L CB -0.676 41.396 42.059 0.022 0.000 0.484 201 L HN 0.514 nan 8.230 nan 0.000 0.512 202 N N 2.564 121.261 118.700 -0.005 0.000 3.255 202 N HA 0.679 5.419 4.740 -0.000 0.000 0.359 202 N C -0.608 174.896 175.510 -0.010 0.000 1.463 202 N CA -0.466 52.580 53.050 -0.006 0.000 0.695 202 N CB 0.865 39.348 38.487 -0.005 0.000 1.581 202 N HN 0.677 nan 8.380 nan 0.000 0.622 203 E N -0.431 119.762 120.200 -0.011 0.000 9.220 203 E HA -0.169 4.181 4.350 -0.000 0.000 0.468 203 E C -1.289 175.302 176.600 -0.016 0.000 1.430 203 E CA 0.313 56.705 56.400 -0.014 0.000 2.492 203 E CB -0.611 29.081 29.700 -0.014 0.000 1.039 203 E HN 0.343 nan 8.360 nan 0.000 0.325 204 L N 0.810 122.022 121.223 -0.017 0.000 2.322 204 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 204 L C 0.126 176.984 176.870 -0.020 0.000 1.014 204 L CA -0.821 54.007 54.840 -0.020 0.000 0.815 204 L CB 1.294 43.342 42.059 -0.020 0.000 1.247 204 L HN 0.260 nan 8.230 nan 0.000 0.421 205 K N 3.589 123.976 120.400 -0.022 0.000 2.234 205 K HA 0.235 4.555 4.320 -0.000 0.000 0.282 205 K C -1.641 174.946 176.600 -0.022 0.000 1.039 205 K CA -1.555 54.719 56.287 -0.022 0.000 0.928 205 K CB 1.039 33.523 32.500 -0.027 0.000 1.039 205 K HN 0.220 nan 8.250 nan 0.000 0.470 206 P HA -0.393 nan 4.420 nan 0.000 0.238 206 P C 0.847 178.137 177.300 -0.017 0.000 1.099 206 P CA 1.667 64.755 63.100 -0.021 0.000 0.982 206 P CB 0.210 31.895 31.700 -0.024 0.000 0.727 207 E N -0.808 119.382 120.200 -0.017 0.000 1.996 207 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 207 E C 2.193 178.784 176.600 -0.014 0.000 1.002 207 E CA 1.581 57.974 56.400 -0.012 0.000 0.840 207 E CB -1.005 28.687 29.700 -0.014 0.000 0.786 207 E HN 0.462 nan 8.360 nan 0.000 0.469 208 Q N 0.589 120.379 119.800 -0.017 0.000 2.142 208 Q HA -0.211 4.129 4.340 -0.000 0.000 0.213 208 Q C 2.245 178.235 176.000 -0.017 0.000 1.004 208 Q CA 2.341 58.134 55.803 -0.017 0.000 0.883 208 Q CB -1.037 27.689 28.738 -0.020 0.000 0.939 208 Q HN 0.118 nan 8.270 nan 0.000 0.413 209 V N 1.837 121.741 119.914 -0.018 0.000 2.214 209 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 209 V C 2.183 178.266 176.094 -0.017 0.000 1.047 209 V CA 2.336 64.625 62.300 -0.018 0.000 0.998 209 V CB -0.766 31.046 31.823 -0.019 0.000 0.633 209 V HN 0.496 nan 8.190 nan 0.000 0.446 210 E N -0.515 119.676 120.200 -0.015 0.000 2.527 210 E HA -0.193 4.157 4.350 -0.000 0.000 0.204 210 E C 1.895 178.488 176.600 -0.011 0.000 1.132 210 E CA 0.406 56.798 56.400 -0.013 0.000 0.905 210 E CB 0.056 29.751 29.700 -0.008 0.000 0.875 210 E HN 0.624 nan 8.360 nan 0.000 0.548 211 Q N -0.324 119.468 119.800 -0.013 0.000 2.471 211 Q HA -0.031 4.309 4.340 -0.000 0.000 0.259 211 Q C 1.895 177.886 176.000 -0.014 0.000 0.850 211 Q CA 0.009 55.805 55.803 -0.012 0.000 0.981 211 Q CB -0.230 28.501 28.738 -0.012 0.000 1.180 211 Q HN 0.425 nan 8.270 nan 0.000 0.571 212 L N 2.425 123.638 121.223 -0.016 0.000 2.017 212 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 212 L C 2.521 179.380 176.870 -0.018 0.000 1.073 212 L CA 2.157 56.987 54.840 -0.017 0.000 0.745 212 L CB -0.549 41.499 42.059 -0.018 0.000 0.894 212 L HN 0.176 nan 8.230 nan 0.000 0.432 213 K N -0.998 119.389 120.400 -0.022 0.000 2.304 213 K HA -0.266 4.053 4.320 -0.000 0.000 0.204 213 K C 1.986 178.570 176.600 -0.026 0.000 1.044 213 K CA 1.865 58.135 56.287 -0.028 0.000 0.932 213 K CB -0.227 32.254 32.500 -0.031 0.000 0.735 213 K HN 0.343 nan 8.250 nan 0.000 0.468 214 L N 0.734 121.946 121.223 -0.018 0.000 2.068 214 L HA -0.093 4.247 4.340 -0.000 0.000 0.204 214 L C 1.828 178.693 176.870 -0.008 0.000 1.076 214 L CA 1.106 55.938 54.840 -0.014 0.000 0.753 214 L CB -0.296 41.756 42.059 -0.011 0.000 0.910 214 L HN 0.129 nan 8.230 nan 0.000 0.439 215 I N -0.678 119.887 120.570 -0.008 0.000 2.151 215 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 215 I C 2.563 178.682 176.117 0.004 0.000 1.080 215 I CA 1.770 63.068 61.300 -0.004 0.000 1.339 215 I CB -1.576 36.420 38.000 -0.008 0.000 1.039 215 I HN 0.317 nan 8.210 nan 0.000 0.409 216 M N 1.037 120.639 119.600 0.002 0.000 2.065 216 M HA -0.235 4.245 4.480 -0.000 0.000 0.259 216 M C 2.647 178.969 176.300 0.037 0.000 1.071 216 M CA 2.634 57.945 55.300 0.017 0.000 1.109 216 M CB -0.651 31.949 32.600 -0.001 0.000 1.313 216 M HN 0.448 nan 8.290 nan 0.000 0.408 217 S N 0.584 116.286 115.700 0.003 0.000 2.372 217 S HA -0.221 4.249 4.470 -0.000 0.000 0.227 217 S C 1.731 176.365 174.600 0.057 0.000 1.044 217 S CA 1.567 59.772 58.200 0.008 0.000 1.050 217 S CB -0.702 62.486 63.200 -0.020 0.000 0.901 217 S HN 0.454 nan 8.310 nan 0.000 0.447 218 K N 0.242 120.662 120.400 0.033 0.000 2.555 218 K HA 0.163 4.483 4.320 -0.000 0.000 0.193 218 K C 2.159 178.781 176.600 0.036 0.000 1.032 218 K CA 0.410 56.716 56.287 0.031 0.000 1.004 218 K CB 0.031 32.538 32.500 0.013 0.000 0.804 218 K HN 0.318 nan 8.250 nan 0.000 0.496 219 R N -0.751 119.782 120.500 0.056 0.000 2.144 219 R HA 0.073 4.413 4.340 -0.000 0.000 0.195 219 R C 0.271 176.623 176.300 0.087 0.000 1.077 219 R CA -0.034 56.095 56.100 0.048 0.000 1.120 219 R CB 0.059 30.379 30.300 0.034 0.000 1.060 219 R HN 0.103 nan 8.270 nan 0.000 0.520 220 Y N 1.694 121.978 120.300 -0.026 0.000 2.610 220 Y HA 0.059 4.609 4.550 -0.000 0.000 0.332 220 Y C -0.390 175.496 175.900 -0.023 0.000 1.201 220 Y CA -0.417 57.667 58.100 -0.026 0.000 1.465 220 Y CB 0.551 38.997 38.460 -0.023 0.000 1.283 220 Y HN 0.087 nan 8.280 nan 0.000 0.563 221 D N 3.105 123.175 120.400 -0.550 0.000 2.269 221 D HA 0.415 5.054 4.640 -0.000 0.000 0.244 221 D C 0.433 176.213 176.300 -0.867 0.000 0.992 221 D CA -0.445 53.282 54.000 -0.454 0.000 0.894 221 D CB 1.649 42.286 40.800 -0.272 0.000 1.248 221 D HN 0.743 nan 8.370 nan 0.000 0.468 222 G N 0.453 109.094 108.800 -0.265 0.000 3.192 222 G HA2 0.030 3.990 3.960 -0.000 0.000 0.239 222 G HA3 0.030 3.990 3.960 -0.000 0.000 0.239 222 G C 0.972 175.818 174.900 -0.090 0.000 1.084 222 G CA -0.134 44.904 45.100 -0.103 0.000 0.784 222 G HN 0.431 nan 8.290 nan 0.000 0.540 223 S N 0.153 115.781 115.700 -0.119 0.000 2.362 223 S HA 0.010 4.480 4.470 -0.000 0.000 0.221 223 S C 1.714 176.257 174.600 -0.095 0.000 1.032 223 S CA 0.784 58.936 58.200 -0.079 0.000 0.973 223 S CB 0.047 63.205 63.200 -0.071 0.000 0.849 223 S HN 0.392 nan 8.310 nan 0.000 0.465 224 Q N -0.641 119.072 119.800 -0.146 0.000 2.055 224 Q HA 0.246 4.586 4.340 -0.000 0.000 0.226 224 Q C -0.650 175.238 176.000 -0.188 0.000 0.805 224 Q CA -0.029 55.696 55.803 -0.130 0.000 1.072 224 Q CB 0.811 29.492 28.738 -0.096 0.000 1.219 224 Q HN 0.251 nan 8.270 nan 0.000 0.451 225 Q N -1.419 118.186 119.800 -0.326 0.000 2.284 225 Q HA -0.235 4.105 4.340 -0.000 0.000 0.205 225 Q C 0.053 175.809 176.000 -0.408 0.000 0.682 225 Q CA 1.075 56.603 55.803 -0.458 0.000 1.401 225 Q CB -1.712 26.936 28.738 -0.149 0.000 1.643 225 Q HN 0.484 nan 8.270 nan 0.000 0.717 226 A N 0.824 123.458 122.820 -0.311 0.000 2.594 226 A HA 0.247 4.567 4.320 -0.000 0.000 0.291 226 A C 0.327 177.795 177.584 -0.193 0.000 1.374 226 A CA 0.244 52.158 52.037 -0.204 0.000 1.025 226 A CB -0.274 18.632 19.000 -0.157 0.000 1.072 226 A HN 0.320 nan 8.150 nan 0.000 0.555 227 L N 2.663 123.820 121.223 -0.109 0.000 2.437 227 L HA 0.239 4.579 4.340 -0.000 0.000 0.243 227 L C -0.096 176.758 176.870 -0.028 0.000 1.346 227 L CA -0.095 54.743 54.840 -0.002 0.000 1.233 227 L CB -0.633 41.485 42.059 0.098 0.000 1.436 227 L HN 0.523 nan 8.230 nan 0.000 0.416 228 D N 2.388 122.754 120.400 -0.056 0.000 2.886 228 D HA -0.116 4.524 4.640 -0.000 0.000 0.226 228 D C 1.341 177.612 176.300 -0.048 0.000 1.117 228 D CA 0.584 54.542 54.000 -0.070 0.000 1.121 228 D CB -0.326 40.427 40.800 -0.079 0.000 1.186 228 D HN 0.493 nan 8.370 nan 0.000 0.440 229 L N 0.351 121.554 121.223 -0.033 0.000 2.949 229 L HA -0.018 4.322 4.340 -0.000 0.000 0.263 229 L C 1.165 178.012 176.870 -0.039 0.000 1.190 229 L CA 0.090 54.916 54.840 -0.023 0.000 1.022 229 L CB -0.385 41.668 42.059 -0.010 0.000 1.313 229 L HN 0.084 nan 8.230 nan 0.000 0.413 230 K N -0.025 120.343 120.400 -0.055 0.000 2.170 230 K HA 0.021 4.341 4.320 -0.000 0.000 0.241 230 K C 0.712 177.283 176.600 -0.048 0.000 1.071 230 K CA 0.357 56.605 56.287 -0.063 0.000 0.822 230 K CB 0.185 32.636 32.500 -0.081 0.000 1.097 230 K HN 0.288 nan 8.250 nan 0.000 0.522 231 G N 1.777 110.548 108.800 -0.048 0.000 2.780 231 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.334 231 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.334 231 G C 0.468 175.348 174.900 -0.033 0.000 0.244 231 G CA 0.280 45.357 45.100 -0.039 0.000 1.197 231 G HN 0.428 nan 8.290 nan 0.000 0.369 232 L N 1.208 122.412 121.223 -0.031 0.000 2.240 232 L HA 0.093 4.433 4.340 -0.000 0.000 0.211 232 L C 2.750 179.604 176.870 -0.026 0.000 1.106 232 L CA 1.336 56.160 54.840 -0.027 0.000 0.793 232 L CB -0.514 41.529 42.059 -0.026 0.000 0.927 232 L HN 0.549 nan 8.230 nan 0.000 0.446 233 R N 0.769 121.252 120.500 -0.028 0.000 2.151 233 R HA -0.095 4.245 4.340 -0.000 0.000 0.220 233 R C 1.171 177.457 176.300 -0.023 0.000 1.120 233 R CA 1.777 57.861 56.100 -0.027 0.000 0.882 233 R CB -1.036 29.247 30.300 -0.028 0.000 0.806 233 R HN 0.388 nan 8.270 nan 0.000 0.440 234 S N 0.534 116.220 115.700 -0.022 0.000 3.716 234 S HA 0.126 4.596 4.470 -0.000 0.000 0.254 234 S C -0.750 173.837 174.600 -0.020 0.000 1.209 234 S CA -0.165 58.023 58.200 -0.020 0.000 1.026 234 S CB -0.475 62.714 63.200 -0.019 0.000 1.625 234 S HN 0.393 nan 8.310 nan 0.000 0.500 235 D N 1.805 122.193 120.400 -0.019 0.000 2.964 235 D HA 0.525 5.165 4.640 -0.000 0.000 0.234 235 D C -2.580 173.711 176.300 -0.016 0.000 1.223 235 D CA -1.670 52.319 54.000 -0.019 0.000 0.889 235 D CB 1.937 42.725 40.800 -0.020 0.000 1.609 235 D HN 0.137 nan 8.370 nan 0.000 0.523 236 P HA 0.088 nan 4.420 nan 0.000 0.302 236 P C 0.160 177.453 177.300 -0.012 0.000 1.301 236 P CA 0.056 63.148 63.100 -0.013 0.000 0.770 236 P CB 0.340 32.033 31.700 -0.012 0.000 1.458 237 D N -2.278 118.116 120.400 -0.011 0.000 4.581 237 D HA -0.262 4.378 4.640 -0.000 0.000 0.261 237 D C 1.508 177.801 176.300 -0.011 0.000 0.490 237 D CA 2.131 56.125 54.000 -0.010 0.000 1.265 237 D CB -1.625 39.169 40.800 -0.010 0.000 0.776 237 D HN 0.130 nan 8.370 nan 0.000 0.351 238 L N 1.146 122.361 121.223 -0.013 0.000 2.187 238 L HA -0.026 4.314 4.340 -0.000 0.000 0.213 238 L C 1.660 178.521 176.870 -0.014 0.000 1.100 238 L CA 0.754 55.586 54.840 -0.014 0.000 0.765 238 L CB -0.593 41.457 42.059 -0.015 0.000 0.904 238 L HN 0.224 nan 8.230 nan 0.000 0.437 239 V N 1.246 121.152 119.914 -0.014 0.000 2.720 239 V HA 0.204 4.324 4.120 -0.000 0.000 0.307 239 V C 0.928 177.015 176.094 -0.012 0.000 1.071 239 V CA -0.176 62.117 62.300 -0.013 0.000 1.199 239 V CB -0.002 31.814 31.823 -0.013 0.000 0.900 239 V HN 0.598 nan 8.190 nan 0.000 0.494 240 A N 4.856 127.669 122.820 -0.012 0.000 1.786 240 A HA -0.184 4.136 4.320 -0.000 0.000 0.237 240 A C 0.432 178.009 177.584 -0.012 0.000 1.309 240 A CA 1.455 53.485 52.037 -0.011 0.000 0.713 240 A CB -1.437 17.557 19.000 -0.010 0.000 1.194 240 A HN 1.324 nan 8.150 nan 0.000 0.252 241 Q N -0.101 119.692 119.800 -0.013 0.000 1.472 241 Q HA 0.072 4.412 4.340 -0.000 0.000 0.141 241 Q C 0.544 176.535 176.000 -0.015 0.000 0.779 241 Q CA 0.773 56.568 55.803 -0.013 0.000 0.683 241 Q CB -0.127 28.603 28.738 -0.013 0.000 1.193 241 Q HN 1.715 nan 8.270 nan 0.000 0.335 242 N N 0.338 119.029 118.700 -0.015 0.000 2.809 242 N HA -0.233 4.507 4.740 -0.000 0.000 0.244 242 N C -0.619 174.880 175.510 -0.018 0.000 1.018 242 N CA 1.395 54.435 53.050 -0.017 0.000 0.917 242 N CB -1.041 37.435 38.487 -0.018 0.000 1.130 242 N HN 0.556 nan 8.380 nan 0.000 0.591 243 I N 1.125 121.684 120.570 -0.018 0.000 2.501 243 I HA -0.017 4.153 4.170 -0.000 0.000 0.305 243 I C 0.061 176.166 176.117 -0.020 0.000 1.197 243 I CA 0.336 61.625 61.300 -0.019 0.000 1.793 243 I CB -0.325 37.665 38.000 -0.017 0.000 1.521 243 I HN 0.149 nan 8.210 nan 0.000 0.843 244 D N 4.917 125.305 120.400 -0.021 0.000 2.896 244 D HA 0.078 4.718 4.640 -0.000 0.000 0.240 244 D C 0.157 176.442 176.300 -0.026 0.000 1.193 244 D CA 0.052 54.038 54.000 -0.023 0.000 0.983 244 D CB 0.577 41.364 40.800 -0.022 0.000 1.074 244 D HN 0.222 nan 8.370 nan 0.000 0.496 245 V N -0.295 119.604 119.914 -0.025 0.000 2.387 245 V HA 0.191 4.311 4.120 -0.000 0.000 0.260 245 V C 0.576 176.651 176.094 -0.032 0.000 1.054 245 V CA -0.830 61.454 62.300 -0.027 0.000 0.967 245 V CB 0.467 32.276 31.823 -0.024 0.000 1.036 245 V HN 0.072 nan 8.190 nan 0.000 0.481 246 V N 4.398 124.289 119.914 -0.038 0.000 2.294 246 V HA 0.433 4.553 4.120 -0.000 0.000 0.272 246 V C 0.945 177.007 176.094 -0.053 0.000 1.027 246 V CA -0.427 61.843 62.300 -0.050 0.000 0.823 246 V CB 0.828 32.615 31.823 -0.060 0.000 1.030 246 V HN 0.782 nan 8.190 nan 0.000 0.457 247 L N 3.524 124.717 121.223 -0.049 0.000 2.265 247 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 247 L C 2.550 179.388 176.870 -0.054 0.000 1.117 247 L CA 1.823 56.638 54.840 -0.042 0.000 0.782 247 L CB -0.499 41.539 42.059 -0.034 0.000 0.914 247 L HN 0.934 nan 8.230 nan 0.000 0.441 248 N N 0.696 119.341 118.700 -0.092 0.000 2.166 248 N HA -0.221 4.519 4.740 -0.000 0.000 0.186 248 N C 1.240 176.680 175.510 -0.116 0.000 1.019 248 N CA 0.625 53.589 53.050 -0.144 0.000 0.856 248 N CB -0.246 38.072 38.487 -0.282 0.000 0.993 248 N HN 0.111 nan 8.380 nan 0.000 0.426 249 R N 1.262 121.707 120.500 -0.092 0.000 2.389 249 R HA 0.218 4.558 4.340 -0.000 0.000 0.295 249 R C 0.912 177.203 176.300 -0.015 0.000 1.075 249 R CA -0.190 55.883 56.100 -0.045 0.000 1.005 249 R CB 0.380 30.655 30.300 -0.041 0.000 0.987 249 R HN 0.179 nan 8.270 nan 0.000 0.452 250 R N 1.952 122.458 120.500 0.010 0.000 2.134 250 R HA -0.257 4.083 4.340 -0.000 0.000 0.248 250 R C 1.881 178.182 176.300 0.001 0.000 1.143 250 R CA 2.082 58.190 56.100 0.013 0.000 0.957 250 R CB -0.830 29.483 30.300 0.022 0.000 0.867 250 R HN 0.836 nan 8.270 nan 0.000 0.441 251 S N 0.782 116.480 115.700 -0.003 0.000 2.404 251 S HA -0.267 4.203 4.470 -0.000 0.000 0.230 251 S C 2.055 176.648 174.600 -0.012 0.000 1.046 251 S CA 2.309 60.504 58.200 -0.008 0.000 1.135 251 S CB -0.414 62.780 63.200 -0.011 0.000 1.056 251 S HN 0.382 nan 8.310 nan 0.000 0.426 252 S N 1.822 117.512 115.700 -0.016 0.000 2.398 252 S HA -0.186 4.284 4.470 -0.000 0.000 0.220 252 S C 1.911 176.502 174.600 -0.015 0.000 1.038 252 S CA 1.856 60.045 58.200 -0.018 0.000 1.080 252 S CB -0.829 62.356 63.200 -0.024 0.000 1.039 252 S HN 0.636 nan 8.310 nan 0.000 0.419 253 M N 2.250 121.842 119.600 -0.014 0.000 2.201 253 M HA -0.251 4.228 4.480 -0.000 0.000 0.251 253 M C 1.675 177.972 176.300 -0.005 0.000 1.090 253 M CA 1.486 56.780 55.300 -0.009 0.000 1.063 253 M CB -0.996 31.602 32.600 -0.004 0.000 1.360 253 M HN 0.320 nan 8.290 nan 0.000 0.401 254 A N -0.451 122.366 122.820 -0.005 0.000 1.821 254 A HA 0.108 4.428 4.320 -0.000 0.000 0.215 254 A C 2.407 179.986 177.584 -0.009 0.000 1.216 254 A CA 2.624 54.658 52.037 -0.005 0.000 0.615 254 A CB -1.742 17.255 19.000 -0.006 0.000 0.862 254 A HN 0.700 nan 8.150 nan 0.000 0.450 255 A N -0.957 121.856 122.820 -0.012 0.000 1.884 255 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 255 A C 2.233 179.808 177.584 -0.015 0.000 1.197 255 A CA 3.001 55.029 52.037 -0.015 0.000 0.637 255 A CB -1.863 17.127 19.000 -0.017 0.000 0.827 255 A HN 0.578 nan 8.150 nan 0.000 0.450 256 T N 0.008 114.554 114.554 -0.014 0.000 2.795 256 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 256 T C 1.547 176.241 174.700 -0.010 0.000 1.056 256 T CA 1.792 63.884 62.100 -0.013 0.000 1.141 256 T CB -0.390 68.471 68.868 -0.012 0.000 0.840 256 T HN 0.418 nan 8.240 nan 0.000 0.493 257 L N -0.679 120.539 121.223 -0.008 0.000 2.425 257 L HA 0.276 4.616 4.340 -0.000 0.000 0.215 257 L C 2.671 179.535 176.870 -0.010 0.000 1.065 257 L CA 0.175 55.011 54.840 -0.006 0.000 0.842 257 L CB -0.285 41.774 42.059 -0.001 0.000 1.033 257 L HN 0.015 nan 8.230 nan 0.000 0.474 258 R N 0.972 121.464 120.500 -0.013 0.000 2.127 258 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 258 R C 2.174 178.461 176.300 -0.022 0.000 1.134 258 R CA 1.480 57.570 56.100 -0.016 0.000 0.975 258 R CB -0.146 30.145 30.300 -0.016 0.000 0.865 258 R HN 0.301 nan 8.270 nan 0.000 0.447 259 I N 0.322 120.876 120.570 -0.026 0.000 2.286 259 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 259 I C 2.110 178.198 176.117 -0.048 0.000 1.104 259 I CA 1.033 62.310 61.300 -0.038 0.000 1.397 259 I CB -0.102 37.876 38.000 -0.038 0.000 1.072 259 I HN 0.210 nan 8.210 nan 0.000 0.417 260 I N 0.582 121.131 120.570 -0.034 0.000 2.179 260 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 260 I C 2.572 178.671 176.117 -0.031 0.000 1.088 260 I CA 1.524 62.806 61.300 -0.031 0.000 1.357 260 I CB -0.452 37.545 38.000 -0.004 0.000 1.051 260 I HN 0.257 nan 8.210 nan 0.000 0.409 261 E N 1.601 121.789 120.200 -0.021 0.000 2.012 261 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 261 E C 2.053 178.637 176.600 -0.027 0.000 1.007 261 E CA 1.813 58.202 56.400 -0.018 0.000 0.816 261 E CB -0.154 29.538 29.700 -0.013 0.000 0.762 261 E HN 0.341 nan 8.360 nan 0.000 0.451 262 E N -0.844 119.338 120.200 -0.031 0.000 2.160 262 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 262 E C 1.455 178.025 176.600 -0.049 0.000 0.991 262 E CA 1.340 57.719 56.400 -0.035 0.000 0.810 262 E CB 0.119 29.799 29.700 -0.033 0.000 0.742 262 E HN 0.256 nan 8.360 nan 0.000 0.466 263 N N -0.864 117.794 118.700 -0.070 0.000 2.564 263 N HA 0.114 4.854 4.740 -0.000 0.000 0.202 263 N C -0.002 175.431 175.510 -0.130 0.000 1.052 263 N CA 0.298 53.287 53.050 -0.102 0.000 0.872 263 N CB 0.852 39.258 38.487 -0.134 0.000 1.303 263 N HN 0.029 nan 8.380 nan 0.000 0.440 264 I N 2.706 123.199 120.570 -0.127 0.000 2.395 264 I HA 0.280 4.450 4.170 -0.000 0.000 0.282 264 I C -2.390 173.713 176.117 -0.022 0.000 1.107 264 I CA -1.391 59.845 61.300 -0.107 0.000 1.210 264 I CB 1.371 39.299 38.000 -0.119 0.000 1.456 264 I HN -0.284 nan 8.210 nan 0.000 0.504 265 P HA 0.252 nan 4.420 nan 0.000 0.208 265 P C 0.047 177.358 177.300 0.018 0.000 1.837 265 P CA 0.200 63.301 63.100 0.002 0.000 0.953 265 P CB 0.379 32.075 31.700 -0.006 0.000 1.870 266 E N -0.692 119.532 120.200 0.039 0.000 2.448 266 E HA 0.040 4.390 4.350 -0.000 0.000 0.124 266 E C -0.012 176.630 176.600 0.071 0.000 0.823 266 E CA -0.239 56.190 56.400 0.048 0.000 1.382 266 E CB -0.159 29.571 29.700 0.050 0.000 1.148 266 E HN 0.147 nan 8.360 nan 0.000 0.513 267 L N 1.570 122.849 121.223 0.092 0.000 2.628 267 L HA -0.078 4.262 4.340 -0.000 0.000 0.292 267 L C 0.800 177.695 176.870 0.042 0.000 1.250 267 L CA 0.725 55.630 54.840 0.109 0.000 0.892 267 L CB 0.360 42.479 42.059 0.100 0.000 1.138 267 L HN 0.164 nan 8.230 nan 0.000 0.502 268 L N 3.242 124.472 121.223 0.012 0.000 2.858 268 L HA 0.436 4.776 4.340 -0.000 0.000 0.251 268 L C 0.274 177.126 176.870 -0.031 0.000 1.149 268 L CA 0.556 55.387 54.840 -0.016 0.000 0.955 268 L CB 0.139 42.182 42.059 -0.026 0.000 1.289 268 L HN 0.785 nan 8.230 nan 0.000 0.542 269 S N -0.967 114.713 115.700 -0.034 0.000 2.636 269 S HA 0.647 5.117 4.470 -0.000 0.000 0.268 269 S C -1.892 172.687 174.600 -0.036 0.000 1.159 269 S CA -0.405 57.769 58.200 -0.044 0.000 0.815 269 S CB 1.211 64.372 63.200 -0.065 0.000 1.130 269 S HN -0.056 nan 8.310 nan 0.000 0.471 270 L N 3.547 124.742 121.223 -0.047 0.000 2.416 270 L HA 0.446 4.786 4.340 -0.000 0.000 0.274 270 L C -0.729 176.106 176.870 -0.058 0.000 1.435 270 L CA -0.179 54.639 54.840 -0.037 0.000 0.668 270 L CB 0.346 42.393 42.059 -0.018 0.000 0.928 270 L HN 0.762 nan 8.230 nan 0.000 0.519 271 N N 2.024 120.669 118.700 -0.091 0.000 2.223 271 N HA -0.065 4.675 4.740 -0.000 0.000 0.271 271 N C 0.172 175.628 175.510 -0.090 0.000 1.315 271 N CA 0.820 53.791 53.050 -0.130 0.000 0.835 271 N CB 0.542 38.934 38.487 -0.158 0.000 1.066 271 N HN 0.759 nan 8.380 nan 0.000 0.486 272 L N 2.245 123.418 121.223 -0.082 0.000 3.510 272 L HA 0.104 4.444 4.340 -0.000 0.000 0.324 272 L C 0.369 177.211 176.870 -0.046 0.000 1.307 272 L CA -0.206 54.604 54.840 -0.051 0.000 1.011 272 L CB -0.145 41.898 42.059 -0.028 0.000 1.422 272 L HN 0.567 nan 8.230 nan 0.000 0.617 273 S N -1.315 114.343 115.700 -0.071 0.000 2.598 273 S HA 0.136 4.606 4.470 -0.000 0.000 0.256 273 S C 1.025 175.601 174.600 -0.040 0.000 1.350 273 S CA 0.254 58.422 58.200 -0.053 0.000 0.984 273 S CB 0.651 63.795 63.200 -0.092 0.000 0.930 273 S HN 0.515 nan 8.310 nan 0.000 0.577 274 N N 0.070 118.757 118.700 -0.022 0.000 2.806 274 N HA -0.197 4.542 4.740 -0.000 0.000 0.224 274 N C -0.735 174.764 175.510 -0.020 0.000 0.837 274 N CA 1.778 54.817 53.050 -0.018 0.000 1.394 274 N CB -1.762 36.708 38.487 -0.028 0.000 0.940 274 N HN 0.798 nan 8.380 nan 0.000 0.601 275 N N 2.945 121.629 118.700 -0.027 0.000 2.374 275 N HA -0.057 4.682 4.740 -0.000 0.000 0.298 275 N C -0.012 175.474 175.510 -0.039 0.000 1.273 275 N CA 0.506 53.535 53.050 -0.034 0.000 1.093 275 N CB -0.380 38.085 38.487 -0.036 0.000 1.486 275 N HN 0.291 nan 8.380 nan 0.000 0.488 276 R N 1.490 121.966 120.500 -0.040 0.000 4.240 276 R HA -0.143 4.197 4.340 -0.000 0.000 0.255 276 R C -0.260 175.980 176.300 -0.100 0.000 0.494 276 R CA 0.461 56.532 56.100 -0.049 0.000 0.974 276 R CB -0.741 29.529 30.300 -0.051 0.000 0.920 276 R HN 0.383 nan 8.270 nan 0.000 0.309 277 L N 0.690 121.869 121.223 -0.073 0.000 2.436 277 L HA 0.433 4.773 4.340 -0.000 0.000 0.268 277 L C -0.181 176.701 176.870 0.021 0.000 0.974 277 L CA -0.937 53.837 54.840 -0.111 0.000 0.826 277 L CB 0.940 42.965 42.059 -0.058 0.000 1.291 277 L HN 0.198 nan 8.230 nan 0.000 0.406 278 Y N 1.279 121.588 120.300 0.014 0.000 2.680 278 Y HA 0.516 5.066 4.550 -0.000 0.000 0.217 278 Y C 0.692 176.602 175.900 0.017 0.000 1.016 278 Y CA -0.467 57.643 58.100 0.016 0.000 1.430 278 Y CB -1.108 37.361 38.460 0.015 0.000 1.168 278 Y HN 0.619 nan 8.280 nan 0.000 0.486 279 R N 2.114 122.978 120.500 0.607 0.000 2.537 279 R HA 0.094 4.434 4.340 -0.000 0.000 0.281 279 R C -0.194 176.216 176.300 0.184 0.000 0.988 279 R CA 0.473 56.711 56.100 0.230 0.000 1.077 279 R CB 0.064 30.461 30.300 0.161 0.000 0.932 279 R HN 0.660 nan 8.270 nan 0.000 0.409 280 L N 1.833 123.120 121.223 0.107 0.000 2.700 280 L HA 0.034 4.374 4.340 -0.000 0.000 0.234 280 L C 1.199 178.108 176.870 0.066 0.000 1.156 280 L CA 0.041 54.931 54.840 0.084 0.000 0.946 280 L CB -0.051 42.053 42.059 0.076 0.000 1.216 280 L HN 0.835 nan 8.230 nan 0.000 0.493 281 D N 1.269 121.706 120.400 0.062 0.000 2.095 281 D HA -0.275 4.365 4.640 -0.000 0.000 0.192 281 D C 1.662 177.988 176.300 0.043 0.000 0.990 281 D CA 2.161 56.189 54.000 0.045 0.000 0.836 281 D CB 0.149 40.972 40.800 0.038 0.000 0.979 281 D HN 0.466 nan 8.370 nan 0.000 0.447 282 D N 0.615 121.043 120.400 0.047 0.000 2.242 282 D HA -0.299 4.341 4.640 -0.000 0.000 0.190 282 D C 1.829 178.146 176.300 0.029 0.000 1.012 282 D CA 2.128 56.150 54.000 0.036 0.000 0.875 282 D CB -1.256 39.566 40.800 0.038 0.000 0.922 282 D HN 0.585 nan 8.370 nan 0.000 0.448 283 M N -0.231 119.389 119.600 0.034 0.000 2.729 283 M HA 0.322 4.802 4.480 -0.000 0.000 0.229 283 M C 0.990 177.310 176.300 0.034 0.000 1.280 283 M CA 0.189 55.507 55.300 0.029 0.000 1.012 283 M CB 0.310 32.928 32.600 0.030 0.000 1.603 283 M HN 0.049 nan 8.290 nan 0.000 0.452 284 S N -1.018 114.702 115.700 0.033 0.000 2.428 284 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 284 S C 1.635 176.254 174.600 0.030 0.000 1.014 284 S CA 1.077 59.298 58.200 0.035 0.000 0.957 284 S CB -0.547 62.671 63.200 0.030 0.000 0.784 284 S HN 0.679 nan 8.310 nan 0.000 0.499 285 S N 2.288 118.002 115.700 0.023 0.000 2.414 285 S HA 0.129 4.599 4.470 -0.000 0.000 0.227 285 S C 1.670 176.281 174.600 0.018 0.000 1.022 285 S CA 0.659 58.870 58.200 0.018 0.000 0.958 285 S CB -0.758 62.449 63.200 0.012 0.000 0.797 285 S HN 0.573 nan 8.310 nan 0.000 0.493 286 I N 2.239 122.821 120.570 0.019 0.000 2.231 286 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 286 I C 1.846 177.972 176.117 0.016 0.000 1.076 286 I CA 1.326 62.635 61.300 0.016 0.000 1.347 286 I CB -0.233 37.777 38.000 0.017 0.000 1.038 286 I HN 0.117 nan 8.210 nan 0.000 0.429 287 V N 1.047 120.976 119.914 0.024 0.000 2.546 287 V HA -0.293 3.827 4.120 -0.000 0.000 0.254 287 V C 2.323 178.428 176.094 0.019 0.000 1.076 287 V CA 2.014 64.330 62.300 0.026 0.000 1.087 287 V CB -0.692 31.154 31.823 0.038 0.000 0.674 287 V HN 0.588 nan 8.190 nan 0.000 0.470 288 Q N -0.735 119.074 119.800 0.016 0.000 2.324 288 Q HA 0.038 4.378 4.340 -0.000 0.000 0.207 288 Q C 2.139 178.143 176.000 0.008 0.000 0.928 288 Q CA 0.602 56.412 55.803 0.012 0.000 0.890 288 Q CB -0.051 28.693 28.738 0.010 0.000 1.001 288 Q HN 0.581 nan 8.270 nan 0.000 0.517 289 K N 1.035 121.439 120.400 0.007 0.000 2.167 289 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 289 K C 0.983 177.587 176.600 0.006 0.000 1.052 289 K CA 1.022 57.312 56.287 0.004 0.000 0.956 289 K CB 0.288 32.789 32.500 0.003 0.000 0.735 289 K HN 0.005 nan 8.250 nan 0.000 0.451 290 A N 1.413 124.238 122.820 0.008 0.000 3.154 290 A HA 0.280 4.600 4.320 -0.000 0.000 0.310 290 A C -2.183 175.405 177.584 0.006 0.000 1.093 290 A CA -1.240 50.802 52.037 0.010 0.000 1.006 290 A CB 0.095 19.101 19.000 0.009 0.000 1.084 290 A HN -0.047 nan 8.150 nan 0.000 0.549 291 P HA -0.238 nan 4.420 nan 0.000 0.210 291 P C 0.896 178.197 177.300 0.002 0.000 1.151 291 P CA 1.698 64.802 63.100 0.006 0.000 0.949 291 P CB 0.054 31.759 31.700 0.008 0.000 0.786 292 N N -1.161 117.542 118.700 0.005 0.000 2.588 292 N HA -0.092 4.648 4.740 -0.000 0.000 0.190 292 N C 0.277 175.783 175.510 -0.006 0.000 1.094 292 N CA 0.110 53.161 53.050 0.001 0.000 0.921 292 N CB -0.978 37.514 38.487 0.008 0.000 0.959 292 N HN 0.055 nan 8.380 nan 0.000 0.448 293 L N 1.066 122.284 121.223 -0.007 0.000 2.700 293 L HA -0.092 4.248 4.340 -0.000 0.000 0.272 293 L C 0.924 177.771 176.870 -0.038 0.000 1.176 293 L CA 0.668 55.496 54.840 -0.019 0.000 0.961 293 L CB 0.405 42.451 42.059 -0.022 0.000 1.249 293 L HN -0.030 nan 8.230 nan 0.000 0.487 294 K N 4.950 125.327 120.400 -0.038 0.000 2.172 294 K HA 0.293 4.613 4.320 -0.000 0.000 0.203 294 K C 0.829 177.390 176.600 -0.065 0.000 1.040 294 K CA 0.771 57.030 56.287 -0.047 0.000 0.974 294 K CB -0.131 32.351 32.500 -0.030 0.000 0.857 294 K HN 0.573 nan 8.250 nan 0.000 0.464 295 I N 0.641 121.185 120.570 -0.044 0.000 3.468 295 I HA 0.222 4.392 4.170 -0.000 0.000 0.276 295 I C 0.431 176.517 176.117 -0.052 0.000 1.182 295 I CA -0.670 60.612 61.300 -0.029 0.000 0.881 295 I CB 0.433 38.435 38.000 0.004 0.000 1.609 295 I HN 0.003 nan 8.210 nan 0.000 0.780 296 L N 0.189 121.401 121.223 -0.018 0.000 3.204 296 L HA 0.383 4.723 4.340 -0.000 0.000 0.300 296 L C -1.769 175.114 176.870 0.021 0.000 0.932 296 L CA -0.346 54.476 54.840 -0.030 0.000 1.041 296 L CB 1.864 43.873 42.059 -0.084 0.000 1.617 296 L HN 0.834 nan 8.230 nan 0.000 0.369 297 N N -0.812 117.896 118.700 0.014 0.000 3.185 297 N HA 0.691 5.431 4.740 -0.000 0.000 0.238 297 N C -1.290 174.247 175.510 0.046 0.000 1.451 297 N CA -0.378 52.696 53.050 0.039 0.000 0.888 297 N CB 1.437 39.856 38.487 -0.114 0.000 1.413 297 N HN 0.624 nan 8.380 nan 0.000 0.511 298 L N 0.286 121.553 121.223 0.073 0.000 4.914 298 L HA 0.114 4.454 4.340 -0.000 0.000 0.494 298 L C 0.357 177.274 176.870 0.078 0.000 0.929 298 L CA -0.162 54.718 54.840 0.067 0.000 1.912 298 L CB 0.083 42.196 42.059 0.090 0.000 1.710 298 L HN 0.531 nan 8.230 nan 0.000 0.601 299 S N 0.973 116.733 115.700 0.100 0.000 2.548 299 S HA 0.017 4.487 4.470 -0.000 0.000 0.266 299 S C 1.570 176.211 174.600 0.068 0.000 1.374 299 S CA 1.018 59.289 58.200 0.120 0.000 0.997 299 S CB 0.402 63.659 63.200 0.094 0.000 0.855 299 S HN 0.699 nan 8.310 nan 0.000 0.534 300 G N 2.315 111.162 108.800 0.078 0.000 2.452 300 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.311 300 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.311 300 G C 0.542 175.463 174.900 0.036 0.000 0.841 300 G CA 1.008 46.138 45.100 0.051 0.000 0.907 300 G HN 0.824 nan 8.290 nan 0.000 0.502 301 N N -0.185 118.542 118.700 0.046 0.000 2.605 301 N HA 0.209 4.949 4.740 -0.000 0.000 0.277 301 N C -0.017 175.520 175.510 0.045 0.000 1.355 301 N CA -0.054 53.018 53.050 0.036 0.000 0.849 301 N CB 0.496 39.008 38.487 0.042 0.000 1.111 301 N HN 0.200 nan 8.380 nan 0.000 0.441 302 E N 0.810 121.045 120.200 0.058 0.000 2.829 302 E HA 0.239 4.589 4.350 -0.000 0.000 0.350 302 E C -1.607 175.055 176.600 0.104 0.000 1.119 302 E CA -0.032 56.415 56.400 0.078 0.000 0.764 302 E CB -0.088 29.659 29.700 0.079 0.000 1.576 302 E HN 0.369 nan 8.360 nan 0.000 0.379 303 L N 4.298 125.572 121.223 0.086 0.000 2.427 303 L HA 0.391 4.731 4.340 -0.000 0.000 0.264 303 L C 0.970 177.876 176.870 0.061 0.000 0.989 303 L CA -0.375 54.513 54.840 0.080 0.000 0.865 303 L CB 1.477 43.579 42.059 0.071 0.000 1.209 303 L HN 0.196 nan 8.230 nan 0.000 0.430 304 K N 0.456 120.890 120.400 0.057 0.000 1.997 304 K HA 0.040 4.360 4.320 -0.000 0.000 0.212 304 K C 0.973 177.599 176.600 0.043 0.000 1.033 304 K CA 0.408 56.725 56.287 0.050 0.000 0.950 304 K CB -0.102 32.426 32.500 0.045 0.000 0.751 304 K HN 0.396 nan 8.250 nan 0.000 0.444 305 S N 2.606 118.329 115.700 0.038 0.000 2.506 305 S HA -0.059 4.411 4.470 -0.000 0.000 0.291 305 S C 1.103 175.715 174.600 0.020 0.000 1.230 305 S CA -0.263 57.960 58.200 0.038 0.000 1.107 305 S CB 0.128 63.343 63.200 0.025 0.000 0.942 305 S HN 0.397 nan 8.310 nan 0.000 0.502 306 E N 5.015 125.222 120.200 0.010 0.000 2.396 306 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 306 E C 1.583 178.166 176.600 -0.029 0.000 1.023 306 E CA 0.758 57.129 56.400 -0.047 0.000 0.857 306 E CB -0.141 29.493 29.700 -0.109 0.000 0.775 306 E HN 0.768 nan 8.360 nan 0.000 0.525 307 R N 0.344 120.846 120.500 0.003 0.000 2.377 307 R HA -0.083 4.257 4.340 -0.000 0.000 0.207 307 R C 1.470 177.761 176.300 -0.016 0.000 1.075 307 R CA 0.616 56.712 56.100 -0.008 0.000 1.035 307 R CB 0.170 30.473 30.300 0.005 0.000 0.857 307 R HN 0.156 nan 8.270 nan 0.000 0.475 308 E N 0.378 120.573 120.200 -0.009 0.000 2.051 308 E HA -0.124 4.226 4.350 -0.000 0.000 0.189 308 E C 1.830 178.432 176.600 0.003 0.000 0.979 308 E CA 0.568 56.974 56.400 0.008 0.000 0.803 308 E CB -0.103 29.615 29.700 0.031 0.000 0.761 308 E HN 0.244 nan 8.360 nan 0.000 0.451 309 L N 1.511 122.720 121.223 -0.022 0.000 2.369 309 L HA -0.236 4.104 4.340 -0.000 0.000 0.220 309 L C 1.410 178.209 176.870 -0.118 0.000 1.119 309 L CA 1.671 56.477 54.840 -0.057 0.000 0.780 309 L CB -1.356 40.569 42.059 -0.222 0.000 0.906 309 L HN 0.122 nan 8.230 nan 0.000 0.442 310 D N -0.694 119.651 120.400 -0.091 0.000 2.178 310 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 310 D C 2.150 178.438 176.300 -0.020 0.000 0.974 310 D CA 0.752 54.706 54.000 -0.078 0.000 0.841 310 D CB 0.215 40.983 40.800 -0.052 0.000 0.953 310 D HN 0.248 nan 8.370 nan 0.000 0.478 311 K N 0.826 121.233 120.400 0.011 0.000 1.991 311 K HA -0.001 4.319 4.320 -0.000 0.000 0.207 311 K C 2.247 178.887 176.600 0.066 0.000 1.045 311 K CA 0.655 56.963 56.287 0.035 0.000 0.937 311 K CB -0.606 31.917 32.500 0.038 0.000 0.720 311 K HN 0.369 nan 8.250 nan 0.000 0.438 312 I N -0.118 120.515 120.570 0.105 0.000 3.444 312 I HA -0.041 4.129 4.170 -0.000 0.000 0.287 312 I C 2.018 178.281 176.117 0.244 0.000 1.302 312 I CA 0.514 61.904 61.300 0.150 0.000 1.368 312 I CB -0.090 38.009 38.000 0.165 0.000 1.048 312 I HN 0.060 nan 8.210 nan 0.000 0.487 313 K N 2.410 122.940 120.400 0.217 0.000 2.056 313 K HA -0.263 4.057 4.320 -0.000 0.000 0.225 313 K C 1.889 178.694 176.600 0.342 0.000 1.053 313 K CA 2.594 59.034 56.287 0.255 0.000 0.966 313 K CB -1.087 31.444 32.500 0.051 0.000 0.735 313 K HN 0.523 nan 8.250 nan 0.000 0.455 314 G N 0.957 109.862 108.800 0.174 0.000 2.773 314 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.208 314 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.208 314 G C 0.195 175.157 174.900 0.104 0.000 1.154 314 G CA 0.509 45.683 45.100 0.123 0.000 0.769 314 G HN 0.254 nan 8.290 nan 0.000 0.555 315 L N 0.387 121.683 121.223 0.122 0.000 2.264 315 L HA 0.287 4.626 4.340 -0.000 0.000 0.287 315 L C -0.245 176.596 176.870 -0.048 0.000 1.039 315 L CA -0.930 53.902 54.840 -0.014 0.000 0.829 315 L CB 1.368 43.347 42.059 -0.134 0.000 1.211 315 L HN -0.106 nan 8.230 nan 0.000 0.427 316 K N 4.619 125.012 120.400 -0.011 0.000 2.021 316 K HA 0.153 4.473 4.320 -0.000 0.000 0.238 316 K C -0.188 176.372 176.600 -0.068 0.000 1.149 316 K CA 0.426 56.710 56.287 -0.005 0.000 1.105 316 K CB -0.398 32.107 32.500 0.007 0.000 1.246 316 K HN 0.494 nan 8.250 nan 0.000 0.307 317 L N 3.006 124.136 121.223 -0.154 0.000 2.415 317 L HA 0.061 4.401 4.340 -0.000 0.000 0.269 317 L C 0.467 177.277 176.870 -0.100 0.000 1.244 317 L CA 0.037 54.750 54.840 -0.212 0.000 1.113 317 L CB -0.136 41.624 42.059 -0.499 0.000 1.352 317 L HN 0.521 nan 8.230 nan 0.000 0.433 318 E N 3.164 123.331 120.200 -0.056 0.000 2.506 318 E HA 0.022 4.372 4.350 -0.000 0.000 0.210 318 E C -0.008 176.581 176.600 -0.018 0.000 1.325 318 E CA 0.192 56.576 56.400 -0.025 0.000 1.273 318 E CB -0.014 29.676 29.700 -0.017 0.000 1.276 318 E HN 0.448 nan 8.360 nan 0.000 0.442 319 E N 0.075 120.258 120.200 -0.028 0.000 2.693 319 E HA 0.115 4.465 4.350 -0.000 0.000 0.293 319 E C -2.020 174.582 176.600 0.003 0.000 1.208 319 E CA -0.232 56.169 56.400 0.001 0.000 0.988 319 E CB 0.405 30.131 29.700 0.043 0.000 1.101 319 E HN 0.146 nan 8.360 nan 0.000 0.442 320 L N 1.370 122.616 121.223 0.040 0.000 2.963 320 L HA 0.799 5.139 4.340 -0.000 0.000 0.273 320 L C -1.798 175.165 176.870 0.155 0.000 1.078 320 L CA -0.343 54.560 54.840 0.104 0.000 0.970 320 L CB 1.633 43.696 42.059 0.007 0.000 1.564 320 L HN 0.615 nan 8.230 nan 0.000 0.381 321 W N 0.502 121.803 121.300 0.002 0.000 3.025 321 W HA 0.709 5.369 4.660 -0.000 0.000 0.343 321 W C -0.417 176.136 176.519 0.056 0.000 1.246 321 W CA -0.274 57.087 57.345 0.026 0.000 1.178 321 W CB 1.674 31.133 29.460 -0.002 0.000 1.463 321 W HN 0.416 nan 8.180 nan 0.000 0.578 322 L N 1.350 122.758 121.223 0.309 0.000 5.241 322 L HA -0.081 4.259 4.340 -0.000 0.000 0.532 322 L C 0.386 177.394 176.870 0.230 0.000 0.806 322 L CA 0.025 55.002 54.840 0.228 0.000 2.131 322 L CB -0.514 41.634 42.059 0.148 0.000 1.673 322 L HN 0.582 nan 8.230 nan 0.000 0.564 323 D N -0.140 120.399 120.400 0.233 0.000 2.289 323 D HA 0.104 4.744 4.640 -0.000 0.000 0.266 323 D C 1.254 177.632 176.300 0.129 0.000 1.243 323 D CA 0.605 54.700 54.000 0.159 0.000 1.019 323 D CB 0.567 41.443 40.800 0.125 0.000 1.126 323 D HN 0.113 nan 8.370 nan 0.000 0.541 324 G N -0.429 108.427 108.800 0.093 0.000 2.366 324 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 324 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 324 G C 0.328 175.268 174.900 0.067 0.000 0.986 324 G CA 0.807 45.951 45.100 0.074 0.000 0.632 324 G HN 0.741 nan 8.290 nan 0.000 0.555 325 N N 0.120 118.867 118.700 0.079 0.000 2.524 325 N HA 0.389 5.129 4.740 -0.000 0.000 0.283 325 N C 1.271 176.820 175.510 0.065 0.000 1.142 325 N CA 0.291 53.384 53.050 0.072 0.000 0.984 325 N CB 1.204 39.737 38.487 0.078 0.000 1.155 325 N HN 0.098 nan 8.380 nan 0.000 0.467 326 S N 1.806 117.542 115.700 0.060 0.000 2.420 326 S HA -0.146 4.323 4.470 -0.000 0.000 0.237 326 S C 1.681 176.317 174.600 0.061 0.000 1.023 326 S CA 0.950 59.185 58.200 0.058 0.000 0.991 326 S CB -0.317 62.917 63.200 0.057 0.000 0.792 326 S HN 0.523 nan 8.310 nan 0.000 0.488 327 L N 1.006 122.261 121.223 0.053 0.000 2.456 327 L HA -0.134 4.206 4.340 -0.000 0.000 0.225 327 L C 2.243 179.133 176.870 0.033 0.000 1.142 327 L CA 1.226 56.081 54.840 0.025 0.000 0.796 327 L CB -0.407 41.650 42.059 -0.003 0.000 0.920 327 L HN 0.430 nan 8.230 nan 0.000 0.446 328 S N -0.385 115.354 115.700 0.065 0.000 2.365 328 S HA -0.126 4.344 4.470 -0.000 0.000 0.194 328 S C 0.693 175.343 174.600 0.083 0.000 1.093 328 S CA 0.492 58.725 58.200 0.055 0.000 1.224 328 S CB -0.133 63.082 63.200 0.025 0.000 0.961 328 S HN 0.361 nan 8.310 nan 0.000 0.412 329 D N 1.846 122.289 120.400 0.072 0.000 2.483 329 D HA 0.100 4.739 4.640 -0.000 0.000 0.261 329 D C -0.037 176.335 176.300 0.121 0.000 1.318 329 D CA 0.632 54.684 54.000 0.086 0.000 1.201 329 D CB 0.072 40.907 40.800 0.057 0.000 1.127 329 D HN 0.424 nan 8.370 nan 0.000 0.519 330 T N 0.978 115.652 114.554 0.200 0.000 4.722 330 T HA 0.070 4.419 4.350 -0.000 0.000 0.321 330 T C -1.003 174.000 174.700 0.506 0.000 0.886 330 T CA -0.370 61.889 62.100 0.264 0.000 0.714 330 T CB -0.486 68.531 68.868 0.249 0.000 0.929 330 T HN 0.080 nan 8.240 nan 0.000 0.537 331 F N 0.865 120.852 119.950 0.062 0.000 2.643 331 F HA 0.662 5.189 4.527 -0.000 0.000 0.314 331 F C 1.000 176.828 175.800 0.046 0.000 1.096 331 F CA -1.465 56.577 58.000 0.070 0.000 0.953 331 F CB 1.403 40.483 39.000 0.135 0.000 1.345 331 F HN -0.267 nan 8.300 nan 0.000 0.468 332 R N 0.564 121.123 120.500 0.098 0.000 2.078 332 R HA 0.036 4.376 4.340 -0.000 0.000 0.224 332 R C -0.202 176.145 176.300 0.078 0.000 1.149 332 R CA 1.498 57.628 56.100 0.049 0.000 0.916 332 R CB -0.833 29.459 30.300 -0.013 0.000 0.821 332 R HN 0.766 nan 8.270 nan 0.000 0.434 333 D N -1.581 118.879 120.400 0.101 0.000 2.758 333 D HA 0.099 4.739 4.640 -0.000 0.000 0.279 333 D C 0.574 176.937 176.300 0.106 0.000 1.111 333 D CA -0.667 53.375 54.000 0.070 0.000 1.109 333 D CB 0.211 41.037 40.800 0.043 0.000 1.428 333 D HN -0.272 nan 8.370 nan 0.000 0.586 334 Q N -0.438 119.388 119.800 0.042 0.000 2.515 334 Q HA 0.082 4.422 4.340 -0.000 0.000 0.212 334 Q C 1.257 177.347 176.000 0.150 0.000 0.970 334 Q CA 0.541 56.366 55.803 0.037 0.000 0.941 334 Q CB -0.040 28.669 28.738 -0.047 0.000 0.998 334 Q HN 0.429 nan 8.270 nan 0.000 0.518 335 S N -0.112 115.669 115.700 0.135 0.000 2.421 335 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 335 S C 2.056 176.764 174.600 0.180 0.000 1.035 335 S CA 1.232 59.510 58.200 0.130 0.000 0.953 335 S CB -0.044 63.200 63.200 0.074 0.000 0.810 335 S HN 0.583 nan 8.310 nan 0.000 0.497 336 T N -0.102 114.583 114.554 0.217 0.000 2.867 336 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 336 T C 1.571 176.628 174.700 0.595 0.000 1.057 336 T CA 0.910 63.151 62.100 0.236 0.000 1.136 336 T CB -0.623 68.269 68.868 0.039 0.000 0.874 336 T HN 0.359 nan 8.240 nan 0.000 0.466 337 Y N 2.348 122.939 120.300 0.484 0.000 2.044 337 Y HA -0.067 4.482 4.550 -0.000 0.000 0.264 337 Y C 2.222 178.197 175.900 0.125 0.000 1.111 337 Y CA 1.115 59.338 58.100 0.205 0.000 1.088 337 Y CB -0.681 37.805 38.460 0.044 0.000 0.981 337 Y HN 0.094 nan 8.280 nan 0.000 0.478 338 I N -0.438 120.302 120.570 0.283 0.000 2.113 338 I HA -0.470 3.700 4.170 -0.000 0.000 0.242 338 I C 2.482 178.645 176.117 0.076 0.000 1.057 338 I CA 1.972 63.349 61.300 0.128 0.000 1.314 338 I CB -0.868 37.223 38.000 0.151 0.000 1.022 338 I HN 0.223 nan 8.210 nan 0.000 0.408 339 S N 0.435 116.206 115.700 0.118 0.000 2.374 339 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 339 S C 2.090 176.737 174.600 0.079 0.000 1.037 339 S CA 1.447 59.700 58.200 0.087 0.000 1.024 339 S CB -0.458 62.793 63.200 0.084 0.000 0.861 339 S HN 0.582 nan 8.310 nan 0.000 0.456 340 A N 1.747 124.657 122.820 0.150 0.000 1.819 340 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 340 A C 1.979 179.555 177.584 -0.013 0.000 1.226 340 A CA 1.171 53.294 52.037 0.143 0.000 0.608 340 A CB -1.092 18.186 19.000 0.464 0.000 0.877 340 A HN 0.381 nan 8.150 nan 0.000 0.452 341 I N -0.804 119.689 120.570 -0.130 0.000 2.132 341 I HA -0.420 3.750 4.170 -0.000 0.000 0.238 341 I C 2.656 178.686 176.117 -0.146 0.000 1.012 341 I CA 2.344 63.505 61.300 -0.231 0.000 1.288 341 I CB -0.412 37.374 38.000 -0.356 0.000 0.997 341 I HN 0.383 nan 8.210 nan 0.000 0.402 342 R N 0.824 121.289 120.500 -0.059 0.000 2.198 342 R HA -0.298 4.042 4.340 -0.000 0.000 0.258 342 R C 1.930 178.222 176.300 -0.012 0.000 1.173 342 R CA 2.182 58.284 56.100 0.004 0.000 0.991 342 R CB -0.417 29.898 30.300 0.026 0.000 0.879 342 R HN 0.548 nan 8.270 nan 0.000 0.460 343 E N 0.418 120.588 120.200 -0.049 0.000 2.007 343 E HA -0.230 4.120 4.350 -0.000 0.000 0.203 343 E C 1.784 178.324 176.600 -0.099 0.000 1.020 343 E CA 2.172 58.540 56.400 -0.053 0.000 0.845 343 E CB -0.433 29.232 29.700 -0.058 0.000 0.779 343 E HN 0.328 nan 8.360 nan 0.000 0.466 344 R N -0.804 119.551 120.500 -0.243 0.000 2.133 344 R HA -0.068 4.272 4.340 -0.000 0.000 0.247 344 R C 0.719 176.849 176.300 -0.283 0.000 1.151 344 R CA 1.641 57.506 56.100 -0.392 0.000 0.971 344 R CB -0.442 29.409 30.300 -0.747 0.000 0.866 344 R HN 0.267 nan 8.270 nan 0.000 0.447 345 F N -0.413 119.531 119.950 -0.009 0.000 2.389 345 F HA 0.304 4.831 4.527 -0.000 0.000 0.327 345 F C -1.745 174.052 175.800 -0.004 0.000 1.204 345 F CA -2.815 55.180 58.000 -0.007 0.000 1.209 345 F CB 1.303 40.294 39.000 -0.015 0.000 1.460 345 F HN -0.135 nan 8.300 nan 0.000 0.537 346 P HA -0.249 nan 4.420 nan 0.000 0.203 346 P C 0.799 178.145 177.300 0.077 0.000 1.087 346 P CA 1.684 64.838 63.100 0.089 0.000 0.952 346 P CB 0.156 31.899 31.700 0.072 0.000 0.758 347 K N -0.388 120.049 120.400 0.062 0.000 2.737 347 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 347 K C 0.737 177.359 176.600 0.036 0.000 0.986 347 K CA -0.114 56.194 56.287 0.035 0.000 1.006 347 K CB -1.246 31.266 32.500 0.020 0.000 0.824 347 K HN 0.204 nan 8.250 nan 0.000 0.484 348 L N 0.779 122.039 121.223 0.061 0.000 2.499 348 L HA -0.144 4.196 4.340 -0.000 0.000 0.281 348 L C 0.860 177.745 176.870 0.025 0.000 1.234 348 L CA 0.406 55.277 54.840 0.052 0.000 0.839 348 L CB 0.484 42.595 42.059 0.087 0.000 1.104 348 L HN 0.196 nan 8.230 nan 0.000 0.500 349 L N 2.903 124.131 121.223 0.009 0.000 2.885 349 L HA 0.285 4.625 4.340 -0.000 0.000 0.251 349 L C 0.471 177.334 176.870 -0.012 0.000 1.071 349 L CA 0.055 54.896 54.840 0.001 0.000 0.956 349 L CB 0.289 42.348 42.059 -0.001 0.000 1.483 349 L HN 0.560 nan 8.230 nan 0.000 0.525 350 R N -0.400 120.081 120.500 -0.031 0.000 2.922 350 R HA 0.867 5.207 4.340 -0.000 0.000 0.256 350 R C -1.586 174.632 176.300 -0.138 0.000 1.138 350 R CA -0.909 55.146 56.100 -0.075 0.000 0.995 350 R CB 2.373 32.628 30.300 -0.074 0.000 1.226 350 R HN -0.139 nan 8.270 nan 0.000 0.481 351 L N 0.002 121.063 121.223 -0.269 0.000 2.700 351 L HA 0.193 4.533 4.340 -0.000 0.000 0.255 351 L C -0.986 175.475 176.870 -0.681 0.000 0.933 351 L CA -0.401 54.217 54.840 -0.370 0.000 0.920 351 L CB 2.292 44.298 42.059 -0.088 0.000 1.472 351 L HN 0.679 nan 8.230 nan 0.000 0.426 352 D N 3.351 123.163 120.400 -0.979 0.000 2.955 352 D HA -0.258 4.381 4.640 -0.000 0.000 0.224 352 D C 1.069 176.435 176.300 -1.557 0.000 1.183 352 D CA 2.080 55.376 54.000 -1.174 0.000 0.765 352 D CB -0.338 40.242 40.800 -0.365 0.000 1.073 352 D HN 1.193 nan 8.370 nan 0.000 0.411 353 G N -1.252 106.619 108.800 -1.549 0.000 2.232 353 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.226 353 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.226 353 G C 0.262 174.850 174.900 -0.519 0.000 0.996 353 G CA 0.237 44.830 45.100 -0.846 0.000 0.626 353 G HN 0.533 nan 8.290 nan 0.000 0.509 354 H N 1.253 120.175 119.070 -0.247 0.000 2.499 354 H HA 0.532 5.087 4.556 -0.000 0.000 0.352 354 H C 0.677 175.938 175.328 -0.112 0.000 1.237 354 H CA 0.148 56.114 56.048 -0.136 0.000 1.343 354 H CB 0.900 30.590 29.762 -0.119 0.000 1.578 354 H HN 0.630 nan 8.280 nan 0.000 0.577 355 E N 1.179 121.421 120.200 0.070 0.000 2.344 355 E HA 0.179 4.529 4.350 -0.000 0.000 0.270 355 E C -0.933 175.679 176.600 0.020 0.000 1.021 355 E CA -0.466 55.947 56.400 0.022 0.000 0.887 355 E CB 0.583 30.294 29.700 0.019 0.000 0.997 355 E HN 0.192 nan 8.360 nan 0.000 0.429 356 L N 5.855 127.082 121.223 0.006 0.000 2.294 356 L HA 0.460 4.800 4.340 -0.000 0.000 0.283 356 L C -2.358 174.521 176.870 0.014 0.000 1.015 356 L CA -2.184 52.665 54.840 0.015 0.000 0.831 356 L CB 0.936 43.000 42.059 0.008 0.000 1.217 356 L HN 0.651 nan 8.230 nan 0.000 0.420 357 P HA -0.011 nan 4.420 nan 0.000 0.269 357 P C -2.232 175.077 177.300 0.015 0.000 1.185 357 P CA -0.345 62.765 63.100 0.016 0.000 0.769 357 P CB -0.176 31.535 31.700 0.019 0.000 0.809 358 P HA -0.055 nan 4.420 nan 0.000 0.274 358 P C -2.089 175.218 177.300 0.011 0.000 1.248 358 P CA -0.142 62.963 63.100 0.008 0.000 0.827 358 P CB -0.912 30.791 31.700 0.006 0.000 0.972 359 P HA 0.401 nan 4.420 nan 0.000 0.329 359 P C -0.716 176.588 177.300 0.007 0.000 1.319 359 P CA -0.156 62.946 63.100 0.003 0.000 0.742 359 P CB 0.288 31.981 31.700 -0.013 0.000 1.564 360 I N -5.633 114.938 120.570 0.000 0.000 2.552 360 I HA 0.499 4.669 4.170 -0.000 0.000 0.253 360 I C -0.148 175.968 176.117 -0.002 0.000 1.386 360 I CA -0.819 60.491 61.300 0.017 0.000 1.057 360 I CB 0.241 38.272 38.000 0.050 0.000 1.451 360 I HN 0.156 nan 8.210 nan 0.000 0.483 361 A N 4.808 127.573 122.820 -0.092 0.000 3.188 361 A HA 0.901 5.220 4.320 -0.000 0.000 0.158 361 A C 0.082 177.543 177.584 -0.205 0.000 1.832 361 A CA 1.319 53.160 52.037 -0.326 0.000 1.046 361 A CB -0.037 18.768 19.000 -0.324 0.000 1.770 361 A HN 1.281 nan 8.150 nan 0.000 0.817 362 F N 0.000 119.954 119.950 0.006 0.000 2.286 362 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 362 F CA 0.000 58.003 58.000 0.005 0.000 1.383 362 F CB 0.000 39.003 39.000 0.005 0.000 1.145 362 F HN 0.000 nan 8.300 nan 0.000 0.574