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 2x78_1_C DATA FIRST_RESID 118 DATA SEQUENCE PQKPFDKFFI DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP TKAPSTSATV DATA SEQUENCE KSLNVLTSIA IPRVIHSDQG AAFTSSTFAE WAKERGIHLE FSTXXXXXSG DATA SEQUENCE SKVERKNSDI KRLLTKLLVG RPTKWYDLLP VVQLALNNTY SPVLKYTPHQ DATA SEQUENCE LLFGIDSNTP FANQDTLDLT REEELSLLQE IRTSLYHP 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 118 P HA 0.000 nan 4.420 nan 0.000 0.216 118 P C 0.000 177.312 177.300 0.019 0.000 1.155 118 P CA 0.000 63.109 63.100 0.015 0.000 0.800 118 P CB 0.000 31.707 31.700 0.011 0.000 0.726 119 Q N 1.527 121.344 119.800 0.030 0.000 2.340 119 Q HA 0.418 4.758 4.340 0.000 0.000 0.249 119 Q C -0.606 175.420 176.000 0.044 0.000 0.957 119 Q CA -0.043 55.784 55.803 0.040 0.000 0.882 119 Q CB 1.072 29.843 28.738 0.055 0.000 1.235 119 Q HN 0.282 nan 8.270 nan 0.000 0.439 120 K N 2.955 123.386 120.400 0.052 0.000 2.385 120 K HA 0.488 4.808 4.320 0.000 0.000 0.248 120 K C -2.593 174.073 176.600 0.110 0.000 0.955 120 K CA -2.141 54.182 56.287 0.061 0.000 0.816 120 K CB 1.840 34.363 32.500 0.039 0.000 1.250 120 K HN 0.390 nan 8.250 nan 0.000 0.434 121 P HA 0.001 nan 4.420 nan 0.000 0.265 121 P C -0.565 176.978 177.300 0.406 0.000 1.187 121 P CA 0.453 63.713 63.100 0.266 0.000 0.766 121 P CB 0.116 31.979 31.700 0.273 0.000 0.820 122 F N -0.617 119.405 119.950 0.119 0.000 2.656 122 F HA -0.267 4.260 4.527 0.000 0.000 0.381 122 F C 1.460 177.107 175.800 -0.256 0.000 0.603 122 F CA 1.152 59.086 58.000 -0.111 0.000 1.335 122 F CB -1.949 36.982 39.000 -0.115 0.000 1.836 122 F HN 0.302 nan 8.300 nan 0.000 0.290 123 D N 0.471 120.883 120.400 0.021 0.000 2.092 123 D HA -0.102 4.538 4.640 0.000 0.000 0.193 123 D C 1.143 177.372 176.300 -0.119 0.000 0.994 123 D CA 1.794 55.772 54.000 -0.038 0.000 0.828 123 D CB 0.038 40.847 40.800 0.015 0.000 0.963 123 D HN 0.375 nan 8.370 nan 0.000 0.450 124 K N -0.410 119.940 120.400 -0.084 0.000 2.507 124 K HA 0.217 4.537 4.320 0.000 0.000 0.251 124 K C -1.481 175.140 176.600 0.035 0.000 0.943 124 K CA -0.521 55.692 56.287 -0.124 0.000 0.794 124 K CB 1.145 33.590 32.500 -0.091 0.000 1.188 124 K HN -0.302 nan 8.250 nan 0.000 0.428 125 F N 3.444 123.294 119.950 -0.166 0.000 2.422 125 F HA 0.478 5.005 4.527 0.000 0.000 0.333 125 F C -0.261 175.386 175.800 -0.256 0.000 1.095 125 F CA -1.042 56.901 58.000 -0.094 0.000 1.038 125 F CB 0.793 39.745 39.000 -0.080 0.000 1.156 125 F HN 0.327 nan 8.300 nan 0.000 0.483 126 F N 4.201 124.260 119.950 0.182 0.000 2.426 126 F HA 0.553 5.081 4.527 0.000 0.000 0.348 126 F C 0.235 176.027 175.800 -0.013 0.000 1.124 126 F CA -0.912 57.132 58.000 0.073 0.000 1.008 126 F CB 1.194 40.214 39.000 0.033 0.000 1.139 126 F HN 0.262 nan 8.300 nan 0.000 0.452 127 I N -0.154 120.408 120.570 -0.012 0.000 2.740 127 I HA 0.895 5.065 4.170 0.000 0.000 0.303 127 I C -1.559 174.374 176.117 -0.307 0.000 1.044 127 I CA -0.624 60.554 61.300 -0.204 0.000 1.064 127 I CB 2.447 40.222 38.000 -0.375 0.000 1.249 127 I HN 0.428 nan 8.210 nan 0.000 0.433 128 D N 2.313 122.612 120.400 -0.168 0.000 2.683 128 D HA 0.418 5.058 4.640 0.000 0.000 0.246 128 D C -2.115 174.253 176.300 0.114 0.000 1.238 128 D CA -0.285 53.765 54.000 0.083 0.000 0.759 128 D CB 1.728 42.591 40.800 0.104 0.000 1.349 128 D HN 0.507 nan 8.370 nan 0.000 0.426 129 Y N 0.943 121.444 120.300 0.335 0.000 2.341 129 Y HA 0.549 5.099 4.550 0.000 0.000 0.337 129 Y C 0.115 176.129 175.900 0.189 0.000 1.014 129 Y CA -0.536 57.707 58.100 0.240 0.000 1.111 129 Y CB 1.393 39.946 38.460 0.155 0.000 1.194 129 Y HN 0.227 nan 8.280 nan 0.000 0.462 130 I N 3.499 124.268 120.570 0.332 0.000 2.359 130 I HA 0.717 4.887 4.170 0.000 0.000 0.294 130 I C 0.506 176.698 176.117 0.126 0.000 0.987 130 I CA -0.177 61.221 61.300 0.164 0.000 1.225 130 I CB 1.115 39.133 38.000 0.030 0.000 1.366 130 I HN 0.791 nan 8.210 nan 0.000 0.466 131 G N 6.767 115.567 108.800 0.001 0.000 2.359 131 G HA2 0.074 4.034 3.960 0.000 0.000 0.303 131 G HA3 0.074 4.034 3.960 0.000 0.000 0.303 131 G C -3.181 171.602 174.900 -0.196 0.000 1.293 131 G CA -0.981 43.947 45.100 -0.287 0.000 0.964 131 G HN 0.424 nan 8.290 nan 0.000 0.531 132 P HA 0.596 nan 4.420 nan 0.000 0.274 132 P C -0.258 176.774 177.300 -0.447 0.000 1.231 132 P CA -0.271 62.353 63.100 -0.792 0.000 0.790 132 P CB 0.938 32.351 31.700 -0.478 0.000 0.951 133 L N 2.174 123.130 121.223 -0.445 0.000 2.313 133 L HA 0.493 4.833 4.340 0.000 0.000 0.268 133 L C -2.204 174.642 176.870 -0.041 0.000 1.010 133 L CA -2.658 51.981 54.840 -0.335 0.000 0.814 133 L CB 1.518 43.098 42.059 -0.798 0.000 1.304 133 L HN 0.191 nan 8.230 nan 0.000 0.441 134 P HA 0.070 nan 4.420 nan 0.000 0.266 134 P C -2.500 174.998 177.300 0.331 0.000 1.195 134 P CA -0.768 62.433 63.100 0.168 0.000 0.768 134 P CB -0.228 31.571 31.700 0.165 0.000 0.838 135 P HA 0.009 nan 4.420 nan 0.000 0.262 135 P C -0.325 177.049 177.300 0.124 0.000 1.182 135 P CA 0.630 63.830 63.100 0.167 0.000 0.761 135 P CB 0.356 32.097 31.700 0.067 0.000 0.795 136 S N 3.243 118.961 115.700 0.031 0.000 2.775 136 S HA 0.153 4.623 4.470 0.000 0.000 0.277 136 S C -0.329 174.139 174.600 -0.220 0.000 1.156 136 S CA -0.399 57.678 58.200 -0.206 0.000 1.081 136 S CB -0.138 62.642 63.200 -0.700 0.000 1.054 136 S HN 0.448 nan 8.310 nan 0.000 0.482 137 Q N 2.550 122.253 119.800 -0.161 0.000 2.475 137 Q HA -0.221 4.120 4.340 0.000 0.000 0.280 137 Q C 0.979 176.841 176.000 -0.230 0.000 1.234 137 Q CA 1.200 56.894 55.803 -0.183 0.000 0.873 137 Q CB -2.151 26.396 28.738 -0.320 0.000 1.256 137 Q HN 1.823 nan 8.270 nan 0.000 0.475 138 G N -1.580 107.104 108.800 -0.194 0.000 2.212 138 G HA2 -0.378 3.582 3.960 0.000 0.000 0.266 138 G HA3 -0.378 3.582 3.960 0.000 0.000 0.266 138 G C -0.067 174.644 174.900 -0.315 0.000 0.978 138 G CA 0.625 45.569 45.100 -0.261 0.000 0.632 138 G HN 0.388 nan 8.290 nan 0.000 0.537 139 Y N -0.740 119.495 120.300 -0.108 0.000 2.301 139 Y HA 0.650 5.200 4.550 0.000 0.000 0.325 139 Y C 1.550 177.654 175.900 0.340 0.000 1.203 139 Y CA -0.080 58.065 58.100 0.075 0.000 1.255 139 Y CB 1.093 39.527 38.460 -0.042 0.000 1.232 139 Y HN -0.004 nan 8.280 nan 0.000 0.501 140 L N 0.874 122.453 121.223 0.593 0.000 3.154 140 L HA 0.256 4.596 4.340 0.000 0.000 0.280 140 L C -1.146 175.688 176.870 -0.060 0.000 1.134 140 L CA -0.039 54.978 54.840 0.295 0.000 1.037 140 L CB 0.612 42.746 42.059 0.125 0.000 1.571 140 L HN 0.528 nan 8.230 nan 0.000 0.576 141 Y N -1.029 119.481 120.300 0.351 0.000 2.581 141 Y HA 0.586 5.136 4.550 0.000 0.000 0.345 141 Y C -0.376 175.724 175.900 0.333 0.000 1.036 141 Y CA -1.165 57.063 58.100 0.215 0.000 1.042 141 Y CB 1.974 40.533 38.460 0.166 0.000 1.289 141 Y HN -0.477 nan 8.280 nan 0.000 0.471 142 V N 3.261 123.411 119.914 0.393 0.000 2.407 142 V HA 0.294 4.414 4.120 0.000 0.000 0.291 142 V C -0.805 175.488 176.094 0.332 0.000 1.018 142 V CA -0.745 61.757 62.300 0.337 0.000 0.842 142 V CB 1.478 33.375 31.823 0.123 0.000 0.996 142 V HN 0.567 nan 8.190 nan 0.000 0.426 143 L N 7.227 128.608 121.223 0.263 0.000 2.360 143 L HA 0.477 4.817 4.340 0.000 0.000 0.276 143 L C -0.259 176.645 176.870 0.058 0.000 1.121 143 L CA 0.695 55.455 54.840 -0.133 0.000 0.845 143 L CB 1.155 43.082 42.059 -0.219 0.000 1.143 143 L HN 0.434 nan 8.230 nan 0.000 0.452 144 V N 6.167 126.071 119.914 -0.016 0.000 2.417 144 V HA 0.517 4.637 4.120 0.000 0.000 0.291 144 V C -0.426 175.693 176.094 0.041 0.000 1.024 144 V CA -0.607 61.718 62.300 0.041 0.000 0.861 144 V CB 1.765 33.602 31.823 0.024 0.000 0.985 144 V HN 0.551 nan 8.190 nan 0.000 0.436 145 V N 5.723 125.705 119.914 0.112 0.000 2.483 145 V HA 0.526 4.646 4.120 0.000 0.000 0.297 145 V C -0.417 175.774 176.094 0.161 0.000 1.027 145 V CA -0.560 61.788 62.300 0.079 0.000 0.855 145 V CB 2.032 33.853 31.823 -0.003 0.000 0.995 145 V HN 0.597 nan 8.190 nan 0.000 0.424 146 V N 3.201 123.203 119.914 0.147 0.000 2.495 146 V HA 0.405 4.525 4.120 0.000 0.000 0.298 146 V C -0.389 175.895 176.094 0.317 0.000 1.031 146 V CA -0.680 61.729 62.300 0.182 0.000 0.871 146 V CB 2.075 33.966 31.823 0.114 0.000 0.988 146 V HN 0.964 nan 8.190 nan 0.000 0.432 147 D N 3.348 123.949 120.400 0.334 0.000 2.312 147 D HA 0.401 5.041 4.640 0.000 0.000 0.252 147 D C 1.294 177.804 176.300 0.351 0.000 1.150 147 D CA 0.571 54.838 54.000 0.444 0.000 0.870 147 D CB 1.863 42.911 40.800 0.413 0.000 1.153 147 D HN 0.566 nan 8.370 nan 0.000 0.457 148 G N 3.641 112.701 108.800 0.433 0.000 2.459 148 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 148 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 148 G C 1.337 176.361 174.900 0.208 0.000 1.183 148 G CA 1.217 46.552 45.100 0.393 0.000 0.776 148 G HN 0.642 nan 8.290 nan 0.000 0.552 149 M N 1.204 120.917 119.600 0.189 0.000 2.123 149 M HA -0.018 4.462 4.480 0.000 0.000 0.263 149 M C 2.527 178.900 176.300 0.120 0.000 1.069 149 M CA 2.698 58.079 55.300 0.134 0.000 1.133 149 M CB -0.334 32.337 32.600 0.119 0.000 1.356 149 M HN 0.205 nan 8.290 nan 0.000 0.415 150 T N -3.287 111.350 114.554 0.139 0.000 3.054 150 T HA 0.359 4.710 4.350 0.000 0.000 0.259 150 T C 1.645 176.416 174.700 0.119 0.000 1.092 150 T CA 0.536 62.715 62.100 0.131 0.000 1.121 150 T CB -0.435 68.518 68.868 0.142 0.000 0.912 150 T HN 0.842 nan 8.240 nan 0.000 0.489 151 G N 1.062 109.925 108.800 0.106 0.000 2.155 151 G HA2 -0.261 3.700 3.960 0.000 0.000 0.257 151 G HA3 -0.261 3.700 3.960 0.000 0.000 0.257 151 G C -0.118 174.779 174.900 -0.005 0.000 0.983 151 G CA 0.064 45.189 45.100 0.042 0.000 0.676 151 G HN 0.657 nan 8.290 nan 0.000 0.528 152 F N 2.270 122.126 119.950 -0.157 0.000 2.484 152 F HA 0.527 5.054 4.527 0.000 0.000 0.360 152 F C 0.807 176.287 175.800 -0.533 0.000 1.101 152 F CA 0.774 58.546 58.000 -0.381 0.000 1.251 152 F CB 0.971 39.653 39.000 -0.531 0.000 1.132 152 F HN 0.021 nan 8.300 nan 0.000 0.570 153 T N 5.955 120.054 114.554 -0.759 0.000 2.823 153 T HA 0.293 4.643 4.350 0.000 0.000 0.279 153 T C -1.014 173.377 174.700 -0.515 0.000 0.998 153 T CA -0.430 61.404 62.100 -0.443 0.000 0.994 153 T CB 0.814 69.486 68.868 -0.325 0.000 0.960 153 T HN 0.447 nan 8.240 nan 0.000 0.448 154 W N 3.234 124.482 121.300 -0.086 0.000 2.587 154 W HA 0.567 5.227 4.660 0.000 0.000 0.324 154 W C -1.030 175.348 176.519 -0.235 0.000 1.040 154 W CA -0.914 56.336 57.345 -0.158 0.000 1.222 154 W CB 1.339 30.736 29.460 -0.106 0.000 1.381 154 W HN 0.298 nan 8.180 nan 0.000 0.483 155 L N 3.720 124.853 121.223 -0.149 0.000 2.325 155 L HA 0.437 4.777 4.340 0.000 0.000 0.281 155 L C -1.246 175.476 176.870 -0.246 0.000 1.004 155 L CA -0.974 53.804 54.840 -0.103 0.000 0.823 155 L CB 1.062 43.087 42.059 -0.055 0.000 1.236 155 L HN 0.289 nan 8.230 nan 0.000 0.415 156 Y N 3.692 124.076 120.300 0.141 0.000 2.331 156 Y HA 0.405 4.955 4.550 0.000 0.000 0.334 156 Y C -2.162 173.878 175.900 0.233 0.000 0.960 156 Y CA -2.582 55.614 58.100 0.159 0.000 1.130 156 Y CB 1.649 40.192 38.460 0.138 0.000 1.164 156 Y HN 0.371 nan 8.280 nan 0.000 0.458 157 P HA 0.186 nan 4.420 nan 0.000 0.279 157 P C -0.422 177.197 177.300 0.532 0.000 1.239 157 P CA -0.158 63.196 63.100 0.423 0.000 0.789 157 P CB 1.642 33.416 31.700 0.124 0.000 0.933 158 T N -1.339 113.647 114.554 0.721 0.000 2.883 158 T HA 0.398 4.748 4.350 0.000 0.000 0.296 158 T C 0.685 175.727 174.700 0.569 0.000 1.117 158 T CA -0.838 61.638 62.100 0.627 0.000 1.006 158 T CB 1.848 70.982 68.868 0.443 0.000 1.191 158 T HN 0.196 nan 8.240 nan 0.000 0.508 159 K N 0.149 120.700 120.400 0.252 0.000 2.361 159 K HA 0.524 4.844 4.320 0.000 0.000 0.196 159 K C 0.698 177.381 176.600 0.140 0.000 1.039 159 K CA 0.356 56.708 56.287 0.107 0.000 1.001 159 K CB 0.390 32.834 32.500 -0.094 0.000 0.795 159 K HN 0.771 nan 8.250 nan 0.000 0.495 160 A N 1.390 124.197 122.820 -0.022 0.000 2.594 160 A HA 0.394 4.714 4.320 0.000 0.000 0.295 160 A C -2.751 174.322 177.584 -0.853 0.000 1.071 160 A CA -1.266 50.539 52.037 -0.386 0.000 0.685 160 A CB 1.215 20.058 19.000 -0.261 0.000 1.285 160 A HN -0.168 nan 8.150 nan 0.000 0.405 161 P HA 0.164 nan 4.420 nan 0.000 0.218 161 P C -0.055 176.592 177.300 -1.088 0.000 1.793 161 P CA 0.213 62.237 63.100 -1.793 0.000 0.941 161 P CB -0.371 30.422 31.700 -1.512 0.000 1.919 162 S N -1.519 113.777 115.700 -0.673 0.000 2.690 162 S HA 0.345 4.815 4.470 0.000 0.000 0.291 162 S C 1.317 175.783 174.600 -0.223 0.000 1.138 162 S CA -0.299 57.683 58.200 -0.364 0.000 1.013 162 S CB 0.695 63.750 63.200 -0.243 0.000 1.053 162 S HN -0.006 nan 8.310 nan 0.000 0.539 163 T N 1.688 116.135 114.554 -0.178 0.000 2.746 163 T HA -0.119 4.231 4.350 0.000 0.000 0.267 163 T C 2.067 176.746 174.700 -0.037 0.000 1.039 163 T CA 1.853 63.898 62.100 -0.092 0.000 1.142 163 T CB -0.639 68.230 68.868 0.002 0.000 0.866 163 T HN 0.702 nan 8.240 nan 0.000 0.444 164 S N 0.934 116.606 115.700 -0.046 0.000 2.359 164 S HA -0.166 4.304 4.470 0.000 0.000 0.223 164 S C 2.332 176.912 174.600 -0.034 0.000 1.039 164 S CA 1.606 59.785 58.200 -0.034 0.000 1.042 164 S CB -0.528 62.651 63.200 -0.035 0.000 0.915 164 S HN 0.543 nan 8.310 nan 0.000 0.439 165 A N 0.018 122.827 122.820 -0.018 0.000 1.968 165 A HA 0.020 4.340 4.320 0.000 0.000 0.217 165 A C 2.313 179.919 177.584 0.037 0.000 1.169 165 A CA 1.915 53.974 52.037 0.037 0.000 0.638 165 A CB -1.234 17.818 19.000 0.087 0.000 0.812 165 A HN 0.603 nan 8.150 nan 0.000 0.446 166 T N -0.286 114.294 114.554 0.044 0.000 2.746 166 T HA -0.111 4.239 4.350 0.000 0.000 0.267 166 T C 1.870 176.462 174.700 -0.179 0.000 1.039 166 T CA 1.593 63.682 62.100 -0.019 0.000 1.142 166 T CB -0.388 68.463 68.868 -0.028 0.000 0.866 166 T HN 0.149 nan 8.240 nan 0.000 0.444 167 V N 1.530 121.306 119.914 -0.230 0.000 2.358 167 V HA -0.169 3.951 4.120 0.000 0.000 0.246 167 V C 2.467 178.365 176.094 -0.326 0.000 1.047 167 V CA 1.540 63.517 62.300 -0.539 0.000 1.035 167 V CB -0.493 31.045 31.823 -0.476 0.000 0.658 167 V HN 0.470 nan 8.190 nan 0.000 0.452 168 K N 0.176 120.479 120.400 -0.163 0.000 2.063 168 K HA -0.159 4.161 4.320 0.000 0.000 0.208 168 K C 2.389 178.908 176.600 -0.135 0.000 1.048 168 K CA 1.874 58.110 56.287 -0.084 0.000 0.928 168 K CB -0.339 32.146 32.500 -0.024 0.000 0.713 168 K HN 0.420 nan 8.250 nan 0.000 0.442 169 S N 1.420 116.971 115.700 -0.248 0.000 2.355 169 S HA -0.048 4.422 4.470 0.000 0.000 0.222 169 S C 1.973 176.247 174.600 -0.542 0.000 1.031 169 S CA 0.966 58.827 58.200 -0.565 0.000 0.993 169 S CB -0.186 62.506 63.200 -0.846 0.000 0.859 169 S HN 0.181 nan 8.310 nan 0.000 0.453 170 L N 1.674 122.692 121.223 -0.343 0.000 2.156 170 L HA -0.053 4.287 4.340 0.000 0.000 0.208 170 L C 2.167 179.093 176.870 0.094 0.000 1.095 170 L CA 0.573 55.337 54.840 -0.127 0.000 0.770 170 L CB -0.664 41.322 42.059 -0.122 0.000 0.914 170 L HN 0.241 nan 8.230 nan 0.000 0.439 171 N N 0.088 118.836 118.700 0.078 0.000 2.094 171 N HA -0.178 4.563 4.740 0.000 0.000 0.191 171 N C 1.873 177.450 175.510 0.112 0.000 1.023 171 N CA 1.326 54.489 53.050 0.188 0.000 0.857 171 N CB -0.442 38.141 38.487 0.160 0.000 1.013 171 N HN 0.098 nan 8.380 nan 0.000 0.426 172 V N 1.045 120.983 119.914 0.040 0.000 2.295 172 V HA -0.170 3.950 4.120 0.000 0.000 0.246 172 V C 2.346 178.487 176.094 0.078 0.000 1.049 172 V CA 1.073 63.412 62.300 0.064 0.000 1.024 172 V CB -0.494 31.376 31.823 0.079 0.000 0.648 172 V HN 0.197 nan 8.190 nan 0.000 0.447 173 L N 0.975 122.214 121.223 0.026 0.000 2.083 173 L HA -0.125 4.215 4.340 0.000 0.000 0.209 173 L C 2.558 179.522 176.870 0.156 0.000 1.083 173 L CA 2.672 57.516 54.840 0.006 0.000 0.752 173 L CB -0.911 41.016 42.059 -0.220 0.000 0.899 173 L HN 0.605 nan 8.230 nan 0.000 0.433 174 T N -4.818 109.850 114.554 0.190 0.000 3.148 174 T HA 0.019 4.369 4.350 0.000 0.000 0.253 174 T C 1.689 176.444 174.700 0.093 0.000 1.134 174 T CA 0.779 62.995 62.100 0.194 0.000 1.051 174 T CB -0.448 68.548 68.868 0.213 0.000 0.959 174 T HN 0.252 nan 8.240 nan 0.000 0.525 175 S N 1.157 116.907 115.700 0.083 0.000 2.481 175 S HA 0.122 4.592 4.470 0.000 0.000 0.231 175 S C 1.723 176.325 174.600 0.002 0.000 0.996 175 S CA 0.387 58.613 58.200 0.043 0.000 0.942 175 S CB -0.236 62.999 63.200 0.057 0.000 0.768 175 S HN 0.498 nan 8.310 nan 0.000 0.520 176 I N 0.724 121.293 120.570 -0.001 0.000 2.429 176 I HA 0.248 4.418 4.170 0.000 0.000 0.247 176 I C 0.997 176.937 176.117 -0.295 0.000 1.099 176 I CA 0.589 61.822 61.300 -0.111 0.000 1.422 176 I CB -1.048 36.910 38.000 -0.070 0.000 1.112 176 I HN 0.195 nan 8.210 nan 0.000 0.430 177 A N 0.684 123.314 122.820 -0.316 0.000 2.599 177 A HA 0.587 4.907 4.320 0.000 0.000 0.294 177 A C -0.953 176.573 177.584 -0.096 0.000 1.055 177 A CA -0.551 51.255 52.037 -0.386 0.000 0.683 177 A CB 0.871 19.340 19.000 -0.885 0.000 1.278 177 A HN 0.072 nan 8.150 nan 0.000 0.412 178 I N 2.982 123.496 120.570 -0.093 0.000 2.325 178 I HA 0.327 4.497 4.170 0.000 0.000 0.291 178 I C -1.975 174.086 176.117 -0.094 0.000 1.019 178 I CA -1.725 59.536 61.300 -0.065 0.000 1.302 178 I CB 1.385 39.316 38.000 -0.115 0.000 1.401 178 I HN 0.426 nan 8.210 nan 0.000 0.485 179 P HA 0.227 nan 4.420 nan 0.000 0.275 179 P C -0.036 177.118 177.300 -0.244 0.000 1.228 179 P CA -0.440 62.428 63.100 -0.385 0.000 0.786 179 P CB 1.163 32.281 31.700 -0.971 0.000 0.927 180 R N 1.421 121.806 120.500 -0.192 0.000 2.066 180 R HA 0.073 4.413 4.340 0.000 0.000 0.232 180 R C 0.412 176.654 176.300 -0.097 0.000 1.131 180 R CA 1.163 57.188 56.100 -0.124 0.000 0.955 180 R CB -0.824 29.423 30.300 -0.088 0.000 0.851 180 R HN 0.358 nan 8.270 nan 0.000 0.432 181 V N 0.943 120.779 119.914 -0.129 0.000 2.709 181 V HA 0.399 4.519 4.120 0.000 0.000 0.308 181 V C -0.410 175.576 176.094 -0.180 0.000 1.062 181 V CA -0.846 61.388 62.300 -0.109 0.000 0.901 181 V CB 2.542 34.329 31.823 -0.060 0.000 1.003 181 V HN 0.032 nan 8.190 nan 0.000 0.425 182 I N 3.426 123.897 120.570 -0.166 0.000 2.362 182 I HA 0.407 4.577 4.170 0.000 0.000 0.289 182 I C -0.561 175.382 176.117 -0.290 0.000 0.994 182 I CA -0.471 60.743 61.300 -0.144 0.000 1.158 182 I CB 1.323 39.337 38.000 0.024 0.000 1.315 182 I HN 0.708 nan 8.210 nan 0.000 0.451 183 H N 5.303 124.105 119.070 -0.448 0.000 2.488 183 H HA 0.542 5.098 4.556 0.000 0.000 0.322 183 H C -0.315 174.801 175.328 -0.354 0.000 1.078 183 H CA -0.135 55.631 56.048 -0.471 0.000 1.260 183 H CB 1.099 30.461 29.762 -0.667 0.000 1.425 183 H HN 0.671 nan 8.280 nan 0.000 0.471 184 S N 2.877 118.265 115.700 -0.521 0.000 2.732 184 S HA 0.342 4.812 4.470 0.000 0.000 0.293 184 S C -0.620 173.967 174.600 -0.023 0.000 1.159 184 S CA -0.883 57.149 58.200 -0.279 0.000 0.847 184 S CB 1.633 64.472 63.200 -0.601 0.000 1.169 184 S HN 0.733 nan 8.310 nan 0.000 0.501 185 D N 0.044 120.548 120.400 0.173 0.000 2.403 185 D HA 0.185 4.825 4.640 0.000 0.000 0.278 185 D C 0.242 176.771 176.300 0.381 0.000 1.230 185 D CA -0.270 53.889 54.000 0.265 0.000 1.062 185 D CB -0.076 40.866 40.800 0.238 0.000 1.119 185 D HN 0.507 nan 8.370 nan 0.000 0.557 186 Q N -0.691 119.262 119.800 0.255 0.000 2.217 186 Q HA 0.258 4.598 4.340 0.000 0.000 0.226 186 Q C 0.366 176.439 176.000 0.122 0.000 0.875 186 Q CA -0.255 55.640 55.803 0.154 0.000 0.974 186 Q CB 0.394 29.160 28.738 0.047 0.000 1.079 186 Q HN 0.558 nan 8.270 nan 0.000 0.463 187 G N 0.189 109.117 108.800 0.213 0.000 2.414 187 G HA2 0.147 4.107 3.960 0.000 0.000 0.236 187 G HA3 0.147 4.107 3.960 0.000 0.000 0.236 187 G C 1.056 175.870 174.900 -0.142 0.000 1.293 187 G CA 0.363 45.472 45.100 0.015 0.000 0.869 187 G HN 0.307 nan 8.290 nan 0.000 0.556 188 A N 2.517 125.218 122.820 -0.198 0.000 1.940 188 A HA 0.053 4.373 4.320 0.000 0.000 0.219 188 A C 2.794 180.210 177.584 -0.281 0.000 1.176 188 A CA 2.490 54.411 52.037 -0.195 0.000 0.631 188 A CB -0.672 18.223 19.000 -0.175 0.000 0.814 188 A HN 1.443 nan 8.150 nan 0.000 0.446 189 A N -0.962 121.539 122.820 -0.532 0.000 1.940 189 A HA -0.024 4.296 4.320 0.000 0.000 0.219 189 A C 1.767 179.024 177.584 -0.545 0.000 1.176 189 A CA 1.765 53.431 52.037 -0.618 0.000 0.631 189 A CB -0.673 17.812 19.000 -0.858 0.000 0.814 189 A HN 0.550 nan 8.150 nan 0.000 0.446 190 F N -0.188 119.653 119.950 -0.181 0.000 2.698 190 F HA 0.087 4.614 4.527 0.000 0.000 0.295 190 F C 2.380 178.336 175.800 0.260 0.000 1.124 190 F CA 1.133 59.011 58.000 -0.203 0.000 1.426 190 F CB -0.813 38.160 39.000 -0.044 0.000 1.120 190 F HN 0.255 nan 8.300 nan 0.000 0.583 191 T N -2.741 111.940 114.554 0.211 0.000 3.086 191 T HA 0.120 4.470 4.350 0.000 0.000 0.250 191 T C 0.965 175.706 174.700 0.068 0.000 1.074 191 T CA 0.216 62.342 62.100 0.043 0.000 0.988 191 T CB -0.722 68.051 68.868 -0.160 0.000 0.988 191 T HN 0.139 nan 8.240 nan 0.000 0.530 192 S N 1.834 117.601 115.700 0.111 0.000 2.589 192 S HA 0.217 4.687 4.470 0.000 0.000 0.265 192 S C 1.613 176.303 174.600 0.151 0.000 1.342 192 S CA -0.054 58.201 58.200 0.091 0.000 1.005 192 S CB 1.102 64.344 63.200 0.070 0.000 0.909 192 S HN 0.452 nan 8.310 nan 0.000 0.555 193 S N 0.915 116.676 115.700 0.102 0.000 2.414 193 S HA -0.081 4.389 4.470 0.000 0.000 0.227 193 S C 1.744 176.424 174.600 0.133 0.000 1.022 193 S CA 1.008 59.271 58.200 0.104 0.000 0.958 193 S CB -1.440 61.797 63.200 0.062 0.000 0.797 193 S HN 0.799 nan 8.310 nan 0.000 0.493 194 T N 2.010 116.646 114.554 0.137 0.000 2.684 194 T HA -0.062 4.288 4.350 0.000 0.000 0.267 194 T C 1.277 176.126 174.700 0.249 0.000 1.036 194 T CA 1.644 63.839 62.100 0.159 0.000 1.148 194 T CB -0.600 68.344 68.868 0.127 0.000 0.863 194 T HN 0.427 nan 8.240 nan 0.000 0.436 195 F N 1.947 121.981 119.950 0.140 0.000 2.134 195 F HA 0.036 4.563 4.527 0.000 0.000 0.299 195 F C 2.458 178.435 175.800 0.295 0.000 1.097 195 F CA 0.753 58.883 58.000 0.217 0.000 1.264 195 F CB -0.787 38.337 39.000 0.206 0.000 1.001 195 F HN 0.140 nan 8.300 nan 0.000 0.479 196 A N 0.073 123.047 122.820 0.257 0.000 1.892 196 A HA -0.260 4.060 4.320 0.000 0.000 0.218 196 A C 2.123 179.741 177.584 0.057 0.000 1.188 196 A CA 2.090 54.213 52.037 0.143 0.000 0.631 196 A CB -1.006 18.089 19.000 0.159 0.000 0.822 196 A HN 0.533 nan 8.150 nan 0.000 0.447 197 E N -1.687 118.563 120.200 0.082 0.000 2.058 197 E HA -0.273 4.077 4.350 0.000 0.000 0.194 197 E C 1.760 178.375 176.600 0.025 0.000 0.997 197 E CA 1.536 57.967 56.400 0.051 0.000 0.801 197 E CB -0.315 29.429 29.700 0.075 0.000 0.746 197 E HN 0.858 nan 8.360 nan 0.000 0.450 198 W N 1.430 122.656 121.300 -0.124 0.000 2.333 198 W HA -0.261 4.399 4.660 0.000 0.000 0.316 198 W C 2.376 178.760 176.519 -0.225 0.000 1.215 198 W CA 2.346 59.592 57.345 -0.166 0.000 1.278 198 W CB -0.416 28.927 29.460 -0.195 0.000 1.154 198 W HN 0.038 nan 8.180 nan 0.000 0.486 199 A N 0.373 123.024 122.820 -0.281 0.000 1.930 199 A HA -0.211 4.109 4.320 0.000 0.000 0.217 199 A C 2.056 179.405 177.584 -0.391 0.000 1.175 199 A CA 2.011 53.746 52.037 -0.503 0.000 0.627 199 A CB -0.989 17.846 19.000 -0.275 0.000 0.815 199 A HN 0.444 nan 8.150 nan 0.000 0.443 200 K N -0.357 119.908 120.400 -0.225 0.000 2.026 200 K HA -0.170 4.150 4.320 0.000 0.000 0.208 200 K C 1.823 178.304 176.600 -0.199 0.000 1.048 200 K CA 1.478 57.671 56.287 -0.156 0.000 0.929 200 K CB -0.177 32.278 32.500 -0.076 0.000 0.713 200 K HN 0.378 nan 8.250 nan 0.000 0.439 201 E N 0.556 120.620 120.200 -0.226 0.000 2.130 201 E HA -0.186 4.164 4.350 0.000 0.000 0.196 201 E C 1.969 178.385 176.600 -0.307 0.000 0.998 201 E CA 1.031 57.294 56.400 -0.229 0.000 0.806 201 E CB -0.003 29.578 29.700 -0.199 0.000 0.738 201 E HN 0.287 nan 8.360 nan 0.000 0.459 202 R N -0.552 119.649 120.500 -0.497 0.000 2.299 202 R HA 0.033 4.373 4.340 0.000 0.000 0.197 202 R C 1.187 177.283 176.300 -0.341 0.000 0.971 202 R CA 0.713 56.513 56.100 -0.499 0.000 1.030 202 R CB -0.105 29.689 30.300 -0.845 0.000 0.932 202 R HN 0.276 nan 8.270 nan 0.000 0.477 203 G N 1.852 110.483 108.800 -0.282 0.000 2.198 203 G HA2 -0.257 3.704 3.960 0.000 0.000 0.257 203 G HA3 -0.257 3.704 3.960 0.000 0.000 0.257 203 G C 0.011 174.800 174.900 -0.184 0.000 1.042 203 G CA -0.000 44.985 45.100 -0.191 0.000 0.791 203 G HN 0.279 nan 8.290 nan 0.000 0.502 204 I N 0.455 120.885 120.570 -0.233 0.000 2.336 204 I HA 0.304 4.475 4.170 0.000 0.000 0.292 204 I C 0.612 176.679 176.117 -0.084 0.000 0.991 204 I CA -1.202 59.989 61.300 -0.181 0.000 1.227 204 I CB 1.196 39.042 38.000 -0.256 0.000 1.366 204 I HN 0.236 nan 8.210 nan 0.000 0.466 205 H N 7.049 126.037 119.070 -0.136 0.000 2.767 205 H HA 0.389 4.945 4.556 0.000 0.000 0.316 205 H C -0.961 174.296 175.328 -0.118 0.000 1.059 205 H CA 0.025 56.011 56.048 -0.103 0.000 1.461 205 H CB 0.602 30.312 29.762 -0.087 0.000 1.475 205 H HN 0.416 nan 8.280 nan 0.000 0.531 206 L N 5.729 126.649 121.223 -0.505 0.000 2.289 206 L HA 0.327 4.668 4.340 0.000 0.000 0.285 206 L C 0.195 176.581 176.870 -0.808 0.000 1.049 206 L CA -0.493 54.019 54.840 -0.547 0.000 0.804 206 L CB 1.067 42.965 42.059 -0.268 0.000 1.195 206 L HN 0.758 nan 8.230 nan 0.000 0.428 207 E N 2.864 122.552 120.200 -0.854 0.000 2.317 207 E HA 0.663 5.013 4.350 0.000 0.000 0.270 207 E C -1.655 174.307 176.600 -1.064 0.000 0.885 207 E CA -0.716 55.262 56.400 -0.703 0.000 0.760 207 E CB 2.112 31.619 29.700 -0.322 0.000 1.227 207 E HN 0.307 nan 8.360 nan 0.000 0.434 208 F N 0.608 120.363 119.950 -0.325 0.000 2.603 208 F HA 0.621 5.148 4.527 0.000 0.000 0.317 208 F C -0.231 175.449 175.800 -0.201 0.000 1.066 208 F CA -0.901 56.909 58.000 -0.316 0.000 0.941 208 F CB 2.541 41.477 39.000 -0.107 0.000 1.291 208 F HN 0.631 nan 8.300 nan 0.000 0.472 209 S N -0.383 115.375 115.700 0.095 0.000 2.543 209 S HA 0.547 5.017 4.470 0.000 0.000 0.271 209 S C -1.006 173.703 174.600 0.182 0.000 1.148 209 S CA -0.699 57.613 58.200 0.186 0.000 0.914 209 S CB 1.652 65.037 63.200 0.307 0.000 1.096 209 S HN 0.695 nan 8.310 nan 0.000 0.471 217 G N 1.046 109.833 108.800 -0.021 0.000 2.442 217 G HA2 0.423 4.383 3.960 0.000 0.000 0.249 217 G HA3 0.423 4.383 3.960 0.000 0.000 0.249 217 G C 0.906 175.771 174.900 -0.060 0.000 1.263 217 G CA -0.113 44.969 45.100 -0.029 0.000 0.846 217 G HN 1.684 nan 8.290 nan 0.000 0.555 218 S N 1.356 117.024 115.700 -0.053 0.000 2.720 218 S HA -0.032 4.438 4.470 0.000 0.000 0.222 218 S C 1.737 176.280 174.600 -0.095 0.000 0.958 218 S CA 0.496 58.653 58.200 -0.071 0.000 0.943 218 S CB 0.016 63.190 63.200 -0.045 0.000 0.779 218 S HN 0.771 nan 8.310 nan 0.000 0.526 219 K N 1.464 121.804 120.400 -0.101 0.000 2.059 219 K HA -0.156 4.164 4.320 0.000 0.000 0.212 219 K C 1.569 178.078 176.600 -0.152 0.000 1.050 219 K CA 2.040 58.266 56.287 -0.103 0.000 0.927 219 K CB -0.407 32.043 32.500 -0.084 0.000 0.714 219 K HN 0.363 nan 8.250 nan 0.000 0.447 220 V N 1.154 120.909 119.914 -0.265 0.000 2.407 220 V HA -0.145 3.976 4.120 0.000 0.000 0.245 220 V C 1.896 177.851 176.094 -0.232 0.000 1.041 220 V CA 1.873 63.960 62.300 -0.354 0.000 1.040 220 V CB -0.388 30.931 31.823 -0.840 0.000 0.671 220 V HN 0.353 nan 8.190 nan 0.000 0.455 221 E N 0.809 120.893 120.200 -0.193 0.000 2.110 221 E HA -0.227 4.123 4.350 0.000 0.000 0.193 221 E C 2.217 178.773 176.600 -0.074 0.000 0.988 221 E CA 1.366 57.702 56.400 -0.106 0.000 0.804 221 E CB -0.293 29.361 29.700 -0.076 0.000 0.745 221 E HN 0.729 nan 8.360 nan 0.000 0.458 222 R N 0.842 121.297 120.500 -0.075 0.000 2.075 222 R HA -0.040 4.300 4.340 0.000 0.000 0.232 222 R C 1.992 178.257 176.300 -0.059 0.000 1.126 222 R CA 1.347 57.414 56.100 -0.055 0.000 0.963 222 R CB -0.478 29.796 30.300 -0.044 0.000 0.858 222 R HN -0.080 nan 8.270 nan 0.000 0.435 223 K N 1.119 121.474 120.400 -0.076 0.000 2.044 223 K HA -0.095 4.225 4.320 0.000 0.000 0.210 223 K C 1.670 178.228 176.600 -0.069 0.000 1.049 223 K CA 1.989 58.228 56.287 -0.079 0.000 0.927 223 K CB -0.435 32.009 32.500 -0.092 0.000 0.713 223 K HN 0.359 nan 8.250 nan 0.000 0.443 224 N N -0.293 118.371 118.700 -0.061 0.000 2.188 224 N HA -0.124 4.616 4.740 0.000 0.000 0.184 224 N C 1.713 177.204 175.510 -0.032 0.000 1.018 224 N CA 1.286 54.314 53.050 -0.037 0.000 0.858 224 N CB -0.121 38.354 38.487 -0.019 0.000 0.989 224 N HN 0.278 nan 8.380 nan 0.000 0.426 225 S N 1.230 116.909 115.700 -0.034 0.000 2.368 225 S HA -0.122 4.348 4.470 0.000 0.000 0.224 225 S C 1.288 175.866 174.600 -0.037 0.000 1.029 225 S CA 1.210 59.393 58.200 -0.029 0.000 0.988 225 S CB -0.108 63.076 63.200 -0.025 0.000 0.838 225 S HN 0.149 nan 8.310 nan 0.000 0.462 226 D N 1.435 121.807 120.400 -0.046 0.000 2.104 226 D HA -0.080 4.560 4.640 0.000 0.000 0.194 226 D C 1.860 178.122 176.300 -0.063 0.000 0.994 226 D CA 1.382 55.348 54.000 -0.056 0.000 0.830 226 D CB -0.494 40.265 40.800 -0.068 0.000 0.959 226 D HN 0.492 nan 8.370 nan 0.000 0.452 227 I N 0.720 121.252 120.570 -0.064 0.000 2.163 227 I HA -0.278 3.892 4.170 0.000 0.000 0.243 227 I C 2.259 178.340 176.117 -0.060 0.000 1.085 227 I CA 1.266 62.527 61.300 -0.065 0.000 1.347 227 I CB -0.196 37.769 38.000 -0.059 0.000 1.044 227 I HN -0.057 nan 8.210 nan 0.000 0.408 228 K N 0.431 120.802 120.400 -0.049 0.000 2.097 228 K HA -0.215 4.105 4.320 0.000 0.000 0.206 228 K C 2.252 178.819 176.600 -0.056 0.000 1.049 228 K CA 1.487 57.743 56.287 -0.051 0.000 0.933 228 K CB -0.238 32.242 32.500 -0.034 0.000 0.717 228 K HN 0.272 nan 8.250 nan 0.000 0.442 229 R N 1.383 121.854 120.500 -0.048 0.000 2.073 229 R HA -0.054 4.286 4.340 0.000 0.000 0.229 229 R C 2.102 178.372 176.300 -0.051 0.000 1.120 229 R CA 0.964 57.036 56.100 -0.045 0.000 0.967 229 R CB -0.340 29.936 30.300 -0.039 0.000 0.862 229 R HN 0.069 nan 8.270 nan 0.000 0.436 230 L N 0.691 121.879 121.223 -0.058 0.000 2.012 230 L HA -0.210 4.130 4.340 0.000 0.000 0.210 230 L C 2.521 179.359 176.870 -0.054 0.000 1.073 230 L CA 1.487 56.292 54.840 -0.060 0.000 0.748 230 L CB -0.492 41.524 42.059 -0.071 0.000 0.891 230 L HN 0.307 nan 8.230 nan 0.000 0.431 231 L N -1.024 120.159 121.223 -0.065 0.000 2.093 231 L HA -0.178 4.162 4.340 0.000 0.000 0.208 231 L C 2.623 179.444 176.870 -0.081 0.000 1.085 231 L CA 1.334 56.126 54.840 -0.080 0.000 0.755 231 L CB -0.775 41.203 42.059 -0.134 0.000 0.904 231 L HN 0.278 nan 8.230 nan 0.000 0.435 232 T N -0.230 114.278 114.554 -0.077 0.000 2.684 232 T HA -0.213 4.137 4.350 0.000 0.000 0.267 232 T C 1.856 176.532 174.700 -0.040 0.000 1.036 232 T CA 1.408 63.470 62.100 -0.063 0.000 1.148 232 T CB -0.134 68.701 68.868 -0.055 0.000 0.863 232 T HN 0.317 nan 8.240 nan 0.000 0.436 233 K N 0.864 121.242 120.400 -0.036 0.000 2.148 233 K HA 0.102 4.423 4.320 0.000 0.000 0.204 233 K C 2.299 178.891 176.600 -0.014 0.000 1.050 233 K CA 0.679 56.950 56.287 -0.026 0.000 0.942 233 K CB -0.360 32.121 32.500 -0.032 0.000 0.724 233 K HN 0.269 nan 8.250 nan 0.000 0.446 234 L N 1.362 122.580 121.223 -0.008 0.000 2.083 234 L HA -0.155 4.185 4.340 0.000 0.000 0.209 234 L C 1.911 178.808 176.870 0.045 0.000 1.083 234 L CA 1.152 56.003 54.840 0.018 0.000 0.752 234 L CB -0.088 41.992 42.059 0.034 0.000 0.899 234 L HN 0.174 nan 8.230 nan 0.000 0.433 235 L N -0.479 120.767 121.223 0.039 0.000 2.275 235 L HA -0.070 4.270 4.340 0.000 0.000 0.215 235 L C 0.923 177.820 176.870 0.045 0.000 1.119 235 L CA -0.125 54.753 54.840 0.064 0.000 0.790 235 L CB -0.449 41.631 42.059 0.035 0.000 0.919 235 L HN -0.025 nan 8.230 nan 0.000 0.443 236 V N 1.561 121.488 119.914 0.021 0.000 2.458 236 V HA 0.164 4.284 4.120 0.000 0.000 0.287 236 V C 1.346 177.450 176.094 0.017 0.000 1.009 236 V CA 1.117 63.425 62.300 0.013 0.000 1.091 236 V CB -0.000 31.823 31.823 0.001 0.000 0.960 236 V HN 0.641 nan 8.190 nan 0.000 0.476 237 G N 5.213 114.025 108.800 0.019 0.000 2.176 237 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 237 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 237 G C 0.369 175.284 174.900 0.026 0.000 0.979 237 G CA 0.305 45.415 45.100 0.018 0.000 0.641 237 G HN 1.027 nan 8.290 nan 0.000 0.530 238 R N -1.244 119.280 120.500 0.040 0.000 2.499 238 R HA 0.320 4.660 4.340 0.000 0.000 0.252 238 R C -1.695 174.659 176.300 0.089 0.000 1.309 238 R CA -0.534 55.598 56.100 0.052 0.000 1.425 238 R CB 0.475 30.802 30.300 0.045 0.000 1.392 238 R HN 0.212 nan 8.270 nan 0.000 0.766 239 P HA -0.189 nan 4.420 nan 0.000 0.218 239 P C 1.057 178.492 177.300 0.226 0.000 1.148 239 P CA 1.637 64.828 63.100 0.150 0.000 0.822 239 P CB 0.174 31.936 31.700 0.103 0.000 0.784 240 T N -4.119 110.511 114.554 0.126 0.000 3.219 240 T HA 0.179 4.529 4.350 0.000 0.000 0.249 240 T C 1.341 176.034 174.700 -0.012 0.000 1.099 240 T CA 0.155 62.296 62.100 0.069 0.000 0.988 240 T CB -0.467 68.419 68.868 0.030 0.000 0.999 240 T HN 0.121 nan 8.240 nan 0.000 0.550 241 K N 0.146 120.569 120.400 0.039 0.000 2.374 241 K HA 0.187 4.507 4.320 0.000 0.000 0.202 241 K C 1.799 178.406 176.600 0.013 0.000 1.040 241 K CA -0.122 56.167 56.287 0.003 0.000 1.085 241 K CB 0.094 32.613 32.500 0.031 0.000 0.873 241 K HN 0.617 nan 8.250 nan 0.000 0.539 242 W N 0.652 121.986 121.300 0.057 0.000 2.350 242 W HA -0.277 4.383 4.660 0.000 0.000 0.289 242 W C 1.374 177.918 176.519 0.041 0.000 1.215 242 W CA 0.607 57.974 57.345 0.037 0.000 1.236 242 W CB -1.113 28.369 29.460 0.036 0.000 1.130 242 W HN 0.060 nan 8.180 nan 0.000 0.541 243 Y N 2.890 122.744 120.300 -0.744 0.000 2.145 243 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 243 Y C 2.275 178.004 175.900 -0.286 0.000 1.145 243 Y CA 2.434 60.103 58.100 -0.718 0.000 1.148 243 Y CB -0.864 37.073 38.460 -0.872 0.000 0.981 243 Y HN -0.193 nan 8.280 nan 0.000 0.507 244 D N 0.321 120.552 120.400 -0.282 0.000 2.144 244 D HA -0.164 4.476 4.640 0.000 0.000 0.199 244 D C 1.974 178.148 176.300 -0.210 0.000 0.984 244 D CA 1.685 55.535 54.000 -0.249 0.000 0.834 244 D CB -0.173 40.583 40.800 -0.074 0.000 0.955 244 D HN 0.438 nan 8.370 nan 0.000 0.465 245 L N 0.231 121.382 121.223 -0.120 0.000 2.558 245 L HA 0.023 4.363 4.340 0.000 0.000 0.225 245 L C 2.177 179.008 176.870 -0.065 0.000 1.128 245 L CA -0.222 54.578 54.840 -0.067 0.000 0.868 245 L CB -0.005 42.050 42.059 -0.007 0.000 1.006 245 L HN -0.033 nan 8.230 nan 0.000 0.454 246 L N 1.386 122.562 121.223 -0.079 0.000 2.043 246 L HA -0.152 4.188 4.340 0.000 0.000 0.212 246 L C -0.400 176.413 176.870 -0.095 0.000 1.075 246 L CA 2.260 57.075 54.840 -0.043 0.000 0.752 246 L CB -1.186 40.865 42.059 -0.014 0.000 0.891 246 L HN 0.122 nan 8.230 nan 0.000 0.432 247 P HA -0.129 nan 4.420 nan 0.000 0.219 247 P C 1.900 179.145 177.300 -0.091 0.000 1.146 247 P CA 1.183 64.217 63.100 -0.110 0.000 0.808 247 P CB 0.026 31.659 31.700 -0.112 0.000 0.779 248 V N -1.027 118.833 119.914 -0.089 0.000 2.488 248 V HA -0.144 3.976 4.120 0.000 0.000 0.246 248 V C 2.431 178.464 176.094 -0.101 0.000 1.046 248 V CA 1.297 63.544 62.300 -0.089 0.000 1.053 248 V CB -1.073 30.704 31.823 -0.077 0.000 0.679 248 V HN -0.040 nan 8.190 nan 0.000 0.458 249 V N 0.084 119.946 119.914 -0.087 0.000 2.255 249 V HA -0.391 3.730 4.120 0.000 0.000 0.247 249 V C 2.465 178.479 176.094 -0.134 0.000 1.051 249 V CA 2.649 64.892 62.300 -0.095 0.000 1.018 249 V CB -0.702 31.085 31.823 -0.060 0.000 0.641 249 V HN 0.617 nan 8.190 nan 0.000 0.445 250 Q N -0.696 119.021 119.800 -0.138 0.000 2.030 250 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 250 Q C 2.293 178.157 176.000 -0.226 0.000 0.986 250 Q CA 2.274 57.959 55.803 -0.196 0.000 0.843 250 Q CB -0.262 28.371 28.738 -0.175 0.000 0.904 250 Q HN 0.530 nan 8.270 nan 0.000 0.420 251 L N 0.605 121.733 121.223 -0.158 0.000 2.042 251 L HA -0.170 4.170 4.340 0.000 0.000 0.210 251 L C 2.246 178.997 176.870 -0.198 0.000 1.076 251 L CA 2.316 57.070 54.840 -0.145 0.000 0.749 251 L CB -0.802 41.195 42.059 -0.103 0.000 0.893 251 L HN 0.307 nan 8.230 nan 0.000 0.432 252 A N -0.885 121.822 122.820 -0.189 0.000 1.898 252 A HA -0.152 4.168 4.320 0.000 0.000 0.216 252 A C 2.268 179.716 177.584 -0.226 0.000 1.181 252 A CA 1.799 53.714 52.037 -0.203 0.000 0.620 252 A CB -0.844 18.051 19.000 -0.175 0.000 0.819 252 A HN 0.482 nan 8.150 nan 0.000 0.442 253 L N -0.143 120.942 121.223 -0.231 0.000 2.042 253 L HA -0.204 4.137 4.340 0.000 0.000 0.210 253 L C 1.848 178.543 176.870 -0.293 0.000 1.076 253 L CA 1.304 55.994 54.840 -0.251 0.000 0.749 253 L CB -0.475 41.431 42.059 -0.255 0.000 0.893 253 L HN 0.389 nan 8.230 nan 0.000 0.432 254 N N -0.117 118.363 118.700 -0.367 0.000 2.463 254 N HA -0.061 4.679 4.740 0.000 0.000 0.181 254 N C 0.403 175.803 175.510 -0.182 0.000 1.078 254 N CA 0.628 53.432 53.050 -0.409 0.000 0.902 254 N CB -0.087 37.898 38.487 -0.837 0.000 0.970 254 N HN 0.393 nan 8.380 nan 0.000 0.451 255 N N -0.878 117.698 118.700 -0.205 0.000 2.338 255 N HA 0.147 4.887 4.740 0.000 0.000 0.251 255 N C -1.034 174.323 175.510 -0.255 0.000 1.199 255 N CA 0.017 52.940 53.050 -0.212 0.000 0.879 255 N CB 1.058 39.373 38.487 -0.287 0.000 1.159 255 N HN -0.169 nan 8.380 nan 0.000 0.514 256 T N -0.079 114.327 114.554 -0.247 0.000 2.861 256 T HA 0.317 4.667 4.350 0.000 0.000 0.287 256 T C -0.798 173.828 174.700 -0.124 0.000 1.003 256 T CA -0.437 61.562 62.100 -0.168 0.000 0.977 256 T CB 1.009 69.723 68.868 -0.257 0.000 0.996 256 T HN -0.025 nan 8.240 nan 0.000 0.448 257 Y N 1.242 121.677 120.300 0.224 0.000 2.411 257 Y HA 0.364 4.914 4.550 0.000 0.000 0.333 257 Y C 1.324 177.326 175.900 0.172 0.000 1.186 257 Y CA 0.057 58.261 58.100 0.173 0.000 1.381 257 Y CB 0.678 39.207 38.460 0.116 0.000 1.273 257 Y HN 0.461 nan 8.280 nan 0.000 0.546 258 S N 3.524 119.362 115.700 0.230 0.000 2.654 258 S HA 0.244 4.714 4.470 0.000 0.000 0.283 258 S C -1.423 173.252 174.600 0.125 0.000 1.180 258 S CA -1.265 57.019 58.200 0.140 0.000 1.021 258 S CB 1.283 64.530 63.200 0.078 0.000 1.018 258 S HN 0.501 nan 8.310 nan 0.000 0.532 259 P HA -0.125 nan 4.420 nan 0.000 0.214 259 P C 1.233 178.552 177.300 0.032 0.000 1.169 259 P CA 1.018 64.148 63.100 0.051 0.000 0.908 259 P CB 0.074 31.794 31.700 0.035 0.000 0.791 260 V N -1.563 118.371 119.914 0.033 0.000 2.535 260 V HA -0.041 4.079 4.120 0.000 0.000 0.246 260 V C 1.280 177.394 176.094 0.032 0.000 1.045 260 V CA 0.698 63.013 62.300 0.024 0.000 1.058 260 V CB -0.642 31.194 31.823 0.022 0.000 0.689 260 V HN 0.004 nan 8.190 nan 0.000 0.461 261 L N 0.499 121.758 121.223 0.061 0.000 2.436 261 L HA 0.217 4.557 4.340 0.000 0.000 0.265 261 L C 1.265 178.170 176.870 0.059 0.000 1.168 261 L CA 0.657 55.548 54.840 0.086 0.000 0.815 261 L CB 0.135 42.272 42.059 0.130 0.000 1.109 261 L HN 0.166 nan 8.230 nan 0.000 0.462 262 K N 1.494 121.892 120.400 -0.004 0.000 2.426 262 K HA 0.093 4.413 4.320 0.000 0.000 0.193 262 K C -0.806 175.535 176.600 -0.431 0.000 1.028 262 K CA 0.529 56.650 56.287 -0.276 0.000 1.047 262 K CB 0.310 32.545 32.500 -0.442 0.000 0.821 262 K HN 0.359 nan 8.250 nan 0.000 0.513 263 Y N -0.515 119.942 120.300 0.261 0.000 2.581 263 Y HA 0.124 4.674 4.550 0.000 0.000 0.345 263 Y C 0.450 176.425 175.900 0.126 0.000 1.036 263 Y CA -1.513 56.746 58.100 0.265 0.000 1.042 263 Y CB 1.282 39.845 38.460 0.173 0.000 1.289 263 Y HN -0.144 nan 8.280 nan 0.000 0.471 264 T N -1.809 112.803 114.554 0.097 0.000 2.828 264 T HA 0.221 4.572 4.350 0.000 0.000 0.290 264 T C -2.214 172.554 174.700 0.113 0.000 1.019 264 T CA -1.712 60.343 62.100 -0.074 0.000 1.031 264 T CB 1.330 70.047 68.868 -0.252 0.000 1.001 264 T HN 0.316 nan 8.240 nan 0.000 0.531 265 P HA -0.152 nan 4.420 nan 0.000 0.216 265 P C 1.491 179.036 177.300 0.407 0.000 1.150 265 P CA 1.030 64.231 63.100 0.168 0.000 0.837 265 P CB -0.169 31.532 31.700 0.001 0.000 0.786 266 H N 0.425 119.702 119.070 0.344 0.000 2.319 266 H HA -0.139 4.417 4.556 0.000 0.000 0.299 266 H C 1.804 177.383 175.328 0.417 0.000 1.092 266 H CA 1.862 58.255 56.048 0.574 0.000 1.302 266 H CB -0.270 29.743 29.762 0.418 0.000 1.373 266 H HN 0.144 nan 8.280 nan 0.000 0.497 267 Q N 0.043 120.087 119.800 0.406 0.000 2.124 267 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 267 Q C 2.788 178.863 176.000 0.125 0.000 0.977 267 Q CA 1.360 57.332 55.803 0.283 0.000 0.850 267 Q CB 0.086 29.001 28.738 0.295 0.000 0.901 267 Q HN 0.453 nan 8.270 nan 0.000 0.429 268 L N -0.261 121.036 121.223 0.123 0.000 2.156 268 L HA -0.143 4.197 4.340 0.000 0.000 0.208 268 L C 2.148 179.021 176.870 0.004 0.000 1.095 268 L CA 0.328 55.195 54.840 0.044 0.000 0.770 268 L CB -0.177 41.940 42.059 0.097 0.000 0.914 268 L HN 0.267 nan 8.230 nan 0.000 0.439 269 L N -1.160 120.053 121.223 -0.017 0.000 2.127 269 L HA -0.009 4.331 4.340 0.000 0.000 0.203 269 L C 1.538 178.176 176.870 -0.386 0.000 1.080 269 L CA 1.699 56.393 54.840 -0.243 0.000 0.768 269 L CB -0.200 41.539 42.059 -0.533 0.000 0.924 269 L HN 0.008 nan 8.230 nan 0.000 0.444 270 F N 0.624 120.441 119.950 -0.222 0.000 2.641 270 F HA 0.528 5.055 4.527 0.000 0.000 0.302 270 F C 1.144 176.880 175.800 -0.106 0.000 1.098 270 F CA 0.181 58.056 58.000 -0.209 0.000 1.318 270 F CB -0.350 38.431 39.000 -0.365 0.000 1.035 270 F HN 0.149 nan 8.300 nan 0.000 0.551 271 G N 0.625 109.444 108.800 0.031 0.000 2.850 271 G HA2 -0.234 3.726 3.960 0.000 0.000 0.686 271 G HA3 -0.234 3.726 3.960 0.000 0.000 0.686 271 G C 0.421 175.334 174.900 0.023 0.000 1.164 271 G CA -0.533 44.570 45.100 0.005 0.000 0.826 271 G HN 0.169 nan 8.290 nan 0.000 0.586 272 I N 1.085 121.622 120.570 -0.056 0.000 2.252 272 I HA -0.039 4.131 4.170 0.000 0.000 0.245 272 I C 2.368 178.507 176.117 0.036 0.000 1.102 272 I CA 1.967 63.242 61.300 -0.043 0.000 1.385 272 I CB -0.188 37.684 38.000 -0.212 0.000 1.064 272 I HN 0.632 nan 8.210 nan 0.000 0.414 273 D N 0.437 120.848 120.400 0.018 0.000 2.149 273 D HA -0.037 4.603 4.640 0.000 0.000 0.201 273 D C 1.290 177.617 176.300 0.044 0.000 0.972 273 D CA 0.992 55.013 54.000 0.034 0.000 0.835 273 D CB -0.369 40.442 40.800 0.018 0.000 0.966 273 D HN 0.404 nan 8.370 nan 0.000 0.476 274 S N 2.236 117.962 115.700 0.045 0.000 2.579 274 S HA 0.054 4.524 4.470 0.000 0.000 0.275 274 S C 0.388 175.022 174.600 0.056 0.000 1.345 274 S CA -0.952 57.277 58.200 0.048 0.000 1.031 274 S CB 0.657 63.889 63.200 0.053 0.000 0.892 274 S HN 0.204 nan 8.310 nan 0.000 0.529 275 N N 1.244 119.968 118.700 0.041 0.000 2.513 275 N HA 0.083 4.823 4.740 0.000 0.000 0.268 275 N C -0.513 175.003 175.510 0.009 0.000 1.180 275 N CA -0.271 52.798 53.050 0.033 0.000 0.948 275 N CB -0.124 38.376 38.487 0.022 0.000 1.083 275 N HN 0.609 nan 8.380 nan 0.000 0.455 276 T N 2.345 116.903 114.554 0.006 0.000 2.926 276 T HA 0.136 4.486 4.350 0.000 0.000 0.307 276 T C -1.116 173.454 174.700 -0.216 0.000 1.059 276 T CA -0.803 61.250 62.100 -0.079 0.000 1.122 276 T CB 0.613 69.493 68.868 0.021 0.000 0.972 276 T HN 0.505 nan 8.240 nan 0.000 0.545 277 P HA 0.049 nan 4.420 nan 0.000 0.239 277 P C -0.406 176.619 177.300 -0.458 0.000 1.184 277 P CA 0.447 63.257 63.100 -0.483 0.000 0.760 277 P CB -0.097 31.238 31.700 -0.609 0.000 0.884 278 F N -0.150 119.746 119.950 -0.090 0.000 2.420 278 F HA 0.522 5.049 4.527 0.000 0.000 0.342 278 F C 1.655 177.428 175.800 -0.046 0.000 1.113 278 F CA -1.126 56.823 58.000 -0.084 0.000 1.059 278 F CB 0.606 39.535 39.000 -0.120 0.000 1.128 278 F HN -0.189 nan 8.300 nan 0.000 0.475 279 A N 2.134 125.042 122.820 0.146 0.000 1.872 279 A HA -0.074 4.246 4.320 0.000 0.000 0.214 279 A C 0.950 178.578 177.584 0.074 0.000 1.187 279 A CA 1.065 53.150 52.037 0.081 0.000 0.614 279 A CB -0.252 18.780 19.000 0.052 0.000 0.826 279 A HN 0.608 nan 8.150 nan 0.000 0.442 280 N N -0.170 118.569 118.700 0.066 0.000 2.564 280 N HA 0.312 5.052 4.740 0.000 0.000 0.248 280 N C -0.075 175.417 175.510 -0.030 0.000 0.986 280 N CA -0.196 52.865 53.050 0.017 0.000 0.921 280 N CB 1.446 39.930 38.487 -0.005 0.000 1.136 280 N HN 0.186 nan 8.380 nan 0.000 0.509 281 Q N 0.919 120.711 119.800 -0.013 0.000 2.436 281 Q HA -0.065 4.275 4.340 0.000 0.000 0.209 281 Q C 0.781 176.706 176.000 -0.125 0.000 0.965 281 Q CA 0.985 56.743 55.803 -0.075 0.000 0.910 281 Q CB 0.255 29.008 28.738 0.024 0.000 0.980 281 Q HN 0.663 nan 8.270 nan 0.000 0.491 282 D N -1.754 118.596 120.400 -0.083 0.000 2.269 282 D HA -0.088 4.552 4.640 0.000 0.000 0.220 282 D C 1.620 177.861 176.300 -0.097 0.000 0.962 282 D CA 1.527 55.487 54.000 -0.067 0.000 0.884 282 D CB -0.022 40.760 40.800 -0.031 0.000 1.023 282 D HN 0.211 nan 8.370 nan 0.000 0.484 283 T N -1.873 112.619 114.554 -0.104 0.000 3.081 283 T HA 0.145 4.495 4.350 0.000 0.000 0.250 283 T C 1.359 175.955 174.700 -0.172 0.000 1.100 283 T CA 0.033 62.069 62.100 -0.108 0.000 1.038 283 T CB -0.465 68.361 68.868 -0.069 0.000 0.962 283 T HN 0.288 nan 8.240 nan 0.000 0.516 284 L N 1.289 122.347 121.223 -0.276 0.000 3.843 284 L HA -0.222 4.118 4.340 0.000 0.000 0.411 284 L C -0.255 176.484 176.870 -0.220 0.000 1.205 284 L CA 0.623 55.178 54.840 -0.474 0.000 0.945 284 L CB -2.274 39.459 42.059 -0.543 0.000 1.929 284 L HN 0.354 nan 8.230 nan 0.000 0.934 285 D N -1.682 118.657 120.400 -0.102 0.000 2.983 285 D HA -0.192 4.448 4.640 0.000 0.000 0.225 285 D C 0.372 176.654 176.300 -0.029 0.000 1.174 285 D CA 1.215 55.202 54.000 -0.021 0.000 0.831 285 D CB -1.009 39.822 40.800 0.051 0.000 1.104 285 D HN 0.487 nan 8.370 nan 0.000 0.421 286 L N -0.487 120.701 121.223 -0.058 0.000 2.417 286 L HA 0.302 4.643 4.340 0.000 0.000 0.268 286 L C 1.775 178.624 176.870 -0.035 0.000 1.158 286 L CA 0.293 55.104 54.840 -0.048 0.000 0.819 286 L CB 1.046 43.066 42.059 -0.066 0.000 1.112 286 L HN -0.137 nan 8.230 nan 0.000 0.458 287 T N -1.048 113.490 114.554 -0.027 0.000 3.340 287 T HA 0.067 4.417 4.350 0.000 0.000 0.272 287 T C 0.604 175.293 174.700 -0.018 0.000 0.965 287 T CA -0.351 61.738 62.100 -0.019 0.000 1.040 287 T CB 0.202 69.063 68.868 -0.012 0.000 1.183 287 T HN 0.433 nan 8.240 nan 0.000 0.478 288 R N 2.794 123.282 120.500 -0.019 0.000 2.538 288 R HA 0.010 4.350 4.340 0.000 0.000 0.282 288 R C 1.388 177.676 176.300 -0.021 0.000 1.009 288 R CA 0.382 56.471 56.100 -0.018 0.000 1.063 288 R CB 0.387 30.675 30.300 -0.020 0.000 0.945 288 R HN 0.396 nan 8.270 nan 0.000 0.414 289 E N 3.165 123.355 120.200 -0.016 0.000 2.051 289 E HA -0.277 4.073 4.350 0.000 0.000 0.192 289 E C 1.104 177.693 176.600 -0.018 0.000 0.991 289 E CA 1.477 57.867 56.400 -0.016 0.000 0.799 289 E CB 0.086 29.779 29.700 -0.012 0.000 0.748 289 E HN 0.768 nan 8.360 nan 0.000 0.449 290 E N -0.110 120.079 120.200 -0.017 0.000 2.265 290 E HA -0.197 4.153 4.350 0.000 0.000 0.196 290 E C 1.738 178.323 176.600 -0.025 0.000 0.996 290 E CA 0.881 57.270 56.400 -0.018 0.000 0.832 290 E CB 0.153 29.845 29.700 -0.013 0.000 0.756 290 E HN 0.376 nan 8.360 nan 0.000 0.491 291 E N 0.163 120.345 120.200 -0.030 0.000 2.051 291 E HA -0.117 4.233 4.350 0.000 0.000 0.189 291 E C 2.275 178.847 176.600 -0.046 0.000 0.979 291 E CA 0.512 56.887 56.400 -0.041 0.000 0.803 291 E CB -0.005 29.668 29.700 -0.044 0.000 0.761 291 E HN 0.253 nan 8.360 nan 0.000 0.451 292 L N 0.894 122.092 121.223 -0.041 0.000 2.079 292 L HA -0.190 4.150 4.340 0.000 0.000 0.210 292 L C 2.683 179.531 176.870 -0.037 0.000 1.081 292 L CA 0.875 55.690 54.840 -0.042 0.000 0.752 292 L CB -0.278 41.761 42.059 -0.033 0.000 0.896 292 L HN 0.123 nan 8.230 nan 0.000 0.433 293 S N -0.206 115.476 115.700 -0.030 0.000 2.371 293 S HA -0.145 4.325 4.470 0.000 0.000 0.224 293 S C 1.890 176.472 174.600 -0.030 0.000 1.029 293 S CA 0.903 59.088 58.200 -0.025 0.000 0.978 293 S CB -0.142 63.047 63.200 -0.019 0.000 0.833 293 S HN 0.276 nan 8.310 nan 0.000 0.466 294 L N 1.679 122.881 121.223 -0.034 0.000 2.017 294 L HA 0.049 4.389 4.340 0.000 0.000 0.208 294 L C 2.150 178.987 176.870 -0.056 0.000 1.073 294 L CA 1.734 56.550 54.840 -0.040 0.000 0.745 294 L CB -1.016 41.019 42.059 -0.039 0.000 0.894 294 L HN 0.445 nan 8.230 nan 0.000 0.432 295 L N -0.677 120.507 121.223 -0.065 0.000 2.042 295 L HA -0.226 4.114 4.340 0.000 0.000 0.210 295 L C 2.503 179.331 176.870 -0.070 0.000 1.076 295 L CA 1.752 56.542 54.840 -0.083 0.000 0.749 295 L CB -0.879 41.124 42.059 -0.093 0.000 0.893 295 L HN 0.377 nan 8.230 nan 0.000 0.432 296 Q N 0.037 119.810 119.800 -0.045 0.000 2.061 296 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 296 Q C 2.169 178.156 176.000 -0.023 0.000 0.984 296 Q CA 2.265 58.055 55.803 -0.022 0.000 0.846 296 Q CB -0.258 28.474 28.738 -0.010 0.000 0.902 296 Q HN 0.690 nan 8.270 nan 0.000 0.421 297 E N 0.122 120.303 120.200 -0.033 0.000 2.058 297 E HA -0.176 4.174 4.350 0.000 0.000 0.194 297 E C 2.160 178.728 176.600 -0.054 0.000 0.997 297 E CA 1.129 57.507 56.400 -0.037 0.000 0.801 297 E CB -0.193 29.485 29.700 -0.037 0.000 0.746 297 E HN 0.330 nan 8.360 nan 0.000 0.450 298 I N 0.611 121.135 120.570 -0.077 0.000 2.142 298 I HA -0.278 3.892 4.170 0.000 0.000 0.240 298 I C 2.569 178.588 176.117 -0.162 0.000 1.078 298 I CA 1.142 62.374 61.300 -0.112 0.000 1.343 298 I CB -0.251 37.672 38.000 -0.128 0.000 1.046 298 I HN 0.025 nan 8.210 nan 0.000 0.405 299 R N 0.122 120.515 120.500 -0.178 0.000 2.117 299 R HA -0.163 4.177 4.340 0.000 0.000 0.243 299 R C 2.317 178.554 176.300 -0.105 0.000 1.143 299 R CA 2.109 58.046 56.100 -0.272 0.000 0.968 299 R CB -0.543 29.689 30.300 -0.115 0.000 0.863 299 R HN 0.387 nan 8.270 nan 0.000 0.444 300 T N 0.003 114.573 114.554 0.027 0.000 2.737 300 T HA -0.105 4.245 4.350 0.000 0.000 0.265 300 T C 1.973 176.750 174.700 0.128 0.000 1.038 300 T CA 1.565 63.763 62.100 0.162 0.000 1.144 300 T CB -0.168 68.742 68.868 0.070 0.000 0.866 300 T HN 0.197 nan 8.240 nan 0.000 0.434 301 S N 1.415 117.116 115.700 0.001 0.000 2.359 301 S HA -0.004 4.466 4.470 0.000 0.000 0.224 301 S C 1.985 176.581 174.600 -0.006 0.000 1.035 301 S CA 1.067 59.258 58.200 -0.016 0.000 1.018 301 S CB -0.428 62.741 63.200 -0.052 0.000 0.876 301 S HN 0.365 nan 8.310 nan 0.000 0.448 302 L N -0.881 120.289 121.223 -0.087 0.000 2.341 302 L HA 0.040 4.380 4.340 0.000 0.000 0.214 302 L C 1.930 178.810 176.870 0.016 0.000 1.115 302 L CA 0.787 55.557 54.840 -0.118 0.000 0.820 302 L CB -0.270 41.615 42.059 -0.290 0.000 0.944 302 L HN 0.284 nan 8.230 nan 0.000 0.452 303 Y N -1.362 118.965 120.300 0.045 0.000 2.441 303 Y HA 0.021 4.571 4.550 0.000 0.000 0.288 303 Y C 2.555 178.431 175.900 -0.041 0.000 1.118 303 Y CA -0.052 58.046 58.100 -0.003 0.000 1.215 303 Y CB -0.627 37.813 38.460 -0.033 0.000 1.118 303 Y HN 0.107 nan 8.280 nan 0.000 0.547 304 H N -0.276 118.878 119.070 0.141 0.000 2.253 304 H HA -0.045 4.511 4.556 0.000 0.000 0.299 304 H C -1.111 174.248 175.328 0.051 0.000 1.064 304 H CA 1.309 57.399 56.048 0.070 0.000 1.264 304 H CB -1.762 28.024 29.762 0.041 0.000 1.371 304 H HN 0.175 nan 8.280 nan 0.000 0.493 305 P HA 0.000 nan 4.420 nan 0.000 0.216 305 P CA 0.000 63.153 63.100 0.089 0.000 0.800 305 P CB 0.000 31.735 31.700 0.059 0.000 0.726