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 3oyb_1_B DATA FIRST_RESID 116 DATA SEQUENCE DRPQKPFDKF FIDYIGPLPP SQGYLYVLVV VDGMTGFTWL YPTKAPSTSA DATA SEQUENCE TVKSLNVLTS IAIPKVIHSD QGAAFTSSTF AEWAKERGIH LEFSTPYHPQ DATA SEQUENCE SSGKVERKNS DIKRLLTKLL VGRPTKWYDL LPVVQLALNN TYSPVLKYTP DATA SEQUENCE HQLLFGIDSN TPFANQDTLD LTREEELSLL QEIR 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 116 D HA 0.000 nan 4.640 nan 0.000 0.175 116 D C 0.000 176.300 176.300 -0.000 0.000 2.045 116 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 116 D CB 0.000 40.801 40.800 0.002 0.000 0.688 117 R N 2.035 122.534 120.500 -0.002 0.000 2.539 117 R HA 0.729 5.068 4.340 -0.002 0.000 0.275 117 R C -2.025 174.276 176.300 0.001 0.000 1.077 117 R CA -1.115 54.985 56.100 -0.001 0.000 1.097 117 R CB -0.415 29.883 30.300 -0.003 0.000 1.018 117 R HN 0.044 nan 8.270 nan 0.000 0.483 118 P HA -0.034 nan 4.420 nan 0.000 0.270 118 P C -0.860 176.441 177.300 0.002 0.000 1.223 118 P CA -0.405 62.696 63.100 0.003 0.000 0.785 118 P CB 0.535 32.237 31.700 0.002 0.000 0.923 119 Q N 1.485 121.288 119.800 0.004 0.000 2.373 119 Q HA 0.171 4.510 4.340 -0.002 0.000 0.255 119 Q C -0.412 175.583 176.000 -0.008 0.000 0.980 119 Q CA 0.127 55.934 55.803 0.006 0.000 0.882 119 Q CB 0.505 29.253 28.738 0.016 0.000 1.249 119 Q HN 0.235 nan 8.270 nan 0.000 0.438 120 K N 2.686 123.078 120.400 -0.014 0.000 2.482 120 K HA 0.510 4.829 4.320 -0.002 0.000 0.257 120 K C -2.654 173.890 176.600 -0.094 0.000 0.969 120 K CA -2.198 54.059 56.287 -0.050 0.000 0.842 120 K CB 1.365 33.847 32.500 -0.030 0.000 1.359 120 K HN 0.421 nan 8.250 nan 0.000 0.441 121 P HA 0.129 nan 4.420 nan 0.000 0.267 121 P C -0.352 176.678 177.300 -0.450 0.000 1.200 121 P CA 0.247 63.052 63.100 -0.492 0.000 0.772 121 P CB 0.028 31.161 31.700 -0.946 0.000 0.855 122 F N -1.374 118.673 119.950 0.160 0.000 2.656 122 F HA -0.287 4.238 4.527 -0.002 0.000 0.381 122 F C 1.330 177.027 175.800 -0.172 0.000 0.603 122 F CA 0.549 58.508 58.000 -0.069 0.000 1.335 122 F CB -1.972 36.971 39.000 -0.096 0.000 1.836 122 F HN 0.262 nan 8.300 nan 0.000 0.290 123 D N 0.830 121.257 120.400 0.045 0.000 2.117 123 D HA -0.067 4.572 4.640 -0.002 0.000 0.197 123 D C 0.972 177.246 176.300 -0.043 0.000 0.987 123 D CA 1.914 55.914 54.000 0.001 0.000 0.829 123 D CB 0.072 40.883 40.800 0.018 0.000 0.961 123 D HN 0.449 nan 8.370 nan 0.000 0.460 124 K N -0.540 119.864 120.400 0.006 0.000 2.571 124 K HA 0.177 4.496 4.320 -0.002 0.000 0.252 124 K C -1.746 174.961 176.600 0.179 0.000 0.956 124 K CA -0.513 55.741 56.287 -0.056 0.000 0.822 124 K CB 1.003 33.427 32.500 -0.125 0.000 1.286 124 K HN -0.320 nan 8.250 nan 0.000 0.439 125 F N 3.723 123.612 119.950 -0.102 0.000 2.443 125 F HA 0.489 5.015 4.527 -0.002 0.000 0.335 125 F C -0.285 175.427 175.800 -0.147 0.000 1.104 125 F CA -1.107 56.904 58.000 0.019 0.000 1.013 125 F CB 0.862 39.909 39.000 0.078 0.000 1.136 125 F HN 0.334 nan 8.300 nan 0.000 0.470 126 F N 4.507 124.600 119.950 0.238 0.000 2.411 126 F HA 0.546 5.072 4.527 -0.002 0.000 0.352 126 F C 0.369 176.204 175.800 0.059 0.000 1.123 126 F CA -0.794 57.282 58.000 0.127 0.000 1.044 126 F CB 1.228 40.264 39.000 0.059 0.000 1.135 126 F HN 0.289 nan 8.300 nan 0.000 0.461 127 I N 0.137 120.765 120.570 0.098 0.000 2.740 127 I HA 0.874 5.043 4.170 -0.002 0.000 0.303 127 I C -1.595 174.416 176.117 -0.177 0.000 1.044 127 I CA -0.566 60.683 61.300 -0.085 0.000 1.064 127 I CB 2.401 40.259 38.000 -0.236 0.000 1.249 127 I HN 0.462 nan 8.210 nan 0.000 0.433 128 D N 2.359 122.685 120.400 -0.123 0.000 2.683 128 D HA 0.411 5.050 4.640 -0.002 0.000 0.246 128 D C -2.021 174.298 176.300 0.032 0.000 1.238 128 D CA -0.294 53.732 54.000 0.044 0.000 0.759 128 D CB 1.608 42.473 40.800 0.108 0.000 1.349 128 D HN 0.555 nan 8.370 nan 0.000 0.426 129 Y N 0.544 121.015 120.300 0.284 0.000 2.387 129 Y HA 0.651 5.200 4.550 -0.001 0.000 0.330 129 Y C 0.108 176.117 175.900 0.182 0.000 1.133 129 Y CA -0.570 57.668 58.100 0.230 0.000 1.152 129 Y CB 1.518 40.092 38.460 0.190 0.000 1.215 129 Y HN 0.204 nan 8.280 nan 0.000 0.466 130 I N 2.216 123.005 120.570 0.365 0.000 2.436 130 I HA 0.716 4.885 4.170 -0.002 0.000 0.289 130 I C 0.136 176.335 176.117 0.137 0.000 1.010 130 I CA -0.205 61.201 61.300 0.177 0.000 1.098 130 I CB 1.684 39.702 38.000 0.030 0.000 1.266 130 I HN 0.806 nan 8.210 nan 0.000 0.434 131 G N 6.058 114.856 108.800 -0.004 0.000 2.357 131 G HA2 0.102 4.061 3.960 -0.002 0.000 0.289 131 G HA3 0.102 4.061 3.960 -0.002 0.000 0.289 131 G C -3.221 171.506 174.900 -0.288 0.000 1.302 131 G CA -1.008 43.886 45.100 -0.345 0.000 0.936 131 G HN 0.351 nan 8.290 nan 0.000 0.513 132 P HA 0.557 nan 4.420 nan 0.000 0.269 132 P C -0.174 176.879 177.300 -0.411 0.000 1.215 132 P CA -0.144 62.520 63.100 -0.727 0.000 0.780 132 P CB 0.481 31.981 31.700 -0.334 0.000 0.898 133 L N 2.324 123.344 121.223 -0.339 0.000 2.279 133 L HA 0.523 4.862 4.340 -0.002 0.000 0.262 133 L C -2.325 174.567 176.870 0.038 0.000 1.019 133 L CA -2.704 52.021 54.840 -0.192 0.000 0.823 133 L CB 1.526 43.328 42.059 -0.430 0.000 1.358 133 L HN 0.158 nan 8.230 nan 0.000 0.432 134 P HA 0.085 nan 4.420 nan 0.000 0.264 134 P C -2.480 175.049 177.300 0.381 0.000 1.193 134 P CA -0.723 62.499 63.100 0.205 0.000 0.763 134 P CB -0.233 31.587 31.700 0.201 0.000 0.810 135 P HA -0.021 nan 4.420 nan 0.000 0.261 135 P C -0.231 177.133 177.300 0.106 0.000 1.173 135 P CA 0.800 64.013 63.100 0.187 0.000 0.760 135 P CB 0.389 32.136 31.700 0.078 0.000 0.783 136 S N 2.899 118.562 115.700 -0.062 0.000 2.733 136 S HA 0.143 4.612 4.470 -0.002 0.000 0.294 136 S C -0.271 174.158 174.600 -0.286 0.000 1.149 136 S CA -0.418 57.550 58.200 -0.387 0.000 1.034 136 S CB 0.162 62.627 63.200 -1.225 0.000 1.015 136 S HN 0.450 nan 8.310 nan 0.000 0.486 137 Q N 2.466 122.118 119.800 -0.246 0.000 2.407 137 Q HA -0.248 4.091 4.340 -0.002 0.000 0.277 137 Q C 0.968 176.836 176.000 -0.221 0.000 1.161 137 Q CA 1.307 56.953 55.803 -0.262 0.000 0.924 137 Q CB -2.185 26.225 28.738 -0.546 0.000 1.318 137 Q HN 1.742 nan 8.270 nan 0.000 0.513 138 G N -1.729 106.967 108.800 -0.173 0.000 2.159 138 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.256 138 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.256 138 G C -0.193 174.553 174.900 -0.257 0.000 0.977 138 G CA 0.483 45.454 45.100 -0.214 0.000 0.652 138 G HN 0.387 nan 8.290 nan 0.000 0.531 139 Y N -1.010 119.283 120.300 -0.011 0.000 2.376 139 Y HA 0.701 5.251 4.550 -0.000 0.000 0.325 139 Y C 1.496 177.617 175.900 0.369 0.000 1.199 139 Y CA -0.563 57.639 58.100 0.171 0.000 1.206 139 Y CB 1.310 39.879 38.460 0.181 0.000 1.229 139 Y HN -0.036 nan 8.280 nan 0.000 0.480 140 L N 0.493 122.092 121.223 0.625 0.000 3.017 140 L HA 0.272 4.611 4.340 -0.002 0.000 0.265 140 L C -0.934 176.018 176.870 0.137 0.000 1.128 140 L CA -0.021 55.055 54.840 0.393 0.000 0.984 140 L CB 0.559 42.738 42.059 0.200 0.000 1.464 140 L HN 0.559 nan 8.230 nan 0.000 0.556 141 Y N -0.830 119.694 120.300 0.374 0.000 2.633 141 Y HA 0.615 5.164 4.550 -0.002 0.000 0.339 141 Y C -0.315 175.776 175.900 0.318 0.000 1.045 141 Y CA -1.037 57.214 58.100 0.250 0.000 1.098 141 Y CB 2.293 40.881 38.460 0.213 0.000 1.296 141 Y HN -0.468 nan 8.280 nan 0.000 0.494 142 V N 2.793 122.950 119.914 0.405 0.000 2.483 142 V HA 0.278 4.397 4.120 -0.002 0.000 0.297 142 V C -1.077 175.180 176.094 0.272 0.000 1.027 142 V CA -0.751 61.725 62.300 0.292 0.000 0.855 142 V CB 1.742 33.609 31.823 0.073 0.000 0.995 142 V HN 0.493 nan 8.190 nan 0.000 0.424 143 L N 6.939 128.280 121.223 0.196 0.000 2.319 143 L HA 0.552 4.891 4.340 -0.002 0.000 0.280 143 L C -0.300 176.572 176.870 0.004 0.000 1.099 143 L CA 0.491 55.262 54.840 -0.114 0.000 0.828 143 L CB 1.302 43.298 42.059 -0.105 0.000 1.150 143 L HN 0.450 nan 8.230 nan 0.000 0.442 144 V N 6.219 126.106 119.914 -0.045 0.000 2.398 144 V HA 0.516 4.635 4.120 -0.002 0.000 0.286 144 V C -0.379 175.738 176.094 0.038 0.000 1.026 144 V CA -0.603 61.698 62.300 0.001 0.000 0.868 144 V CB 1.697 33.517 31.823 -0.004 0.000 0.982 144 V HN 0.543 nan 8.190 nan 0.000 0.443 145 V N 5.582 125.556 119.914 0.100 0.000 2.487 145 V HA 0.556 4.675 4.120 -0.002 0.000 0.298 145 V C -0.403 175.794 176.094 0.172 0.000 1.028 145 V CA -0.617 61.773 62.300 0.150 0.000 0.860 145 V CB 1.979 33.914 31.823 0.187 0.000 0.991 145 V HN 0.561 nan 8.190 nan 0.000 0.427 146 V N 3.196 123.207 119.914 0.161 0.000 2.487 146 V HA 0.360 4.479 4.120 -0.002 0.000 0.298 146 V C -0.398 175.838 176.094 0.237 0.000 1.028 146 V CA -0.600 61.783 62.300 0.139 0.000 0.860 146 V CB 2.079 33.947 31.823 0.076 0.000 0.991 146 V HN 1.008 nan 8.190 nan 0.000 0.427 147 D N 3.610 124.136 120.400 0.209 0.000 2.389 147 D HA 0.321 4.960 4.640 -0.002 0.000 0.247 147 D C 1.271 177.756 176.300 0.309 0.000 1.128 147 D CA 0.911 55.119 54.000 0.347 0.000 0.884 147 D CB 1.894 42.895 40.800 0.334 0.000 1.194 147 D HN 0.555 nan 8.370 nan 0.000 0.441 148 G N 3.401 112.452 108.800 0.417 0.000 2.434 148 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.214 148 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.214 148 G C 1.322 176.318 174.900 0.160 0.000 1.202 148 G CA 0.423 45.752 45.100 0.381 0.000 0.788 148 G HN 0.543 nan 8.290 nan 0.000 0.539 149 M N 1.744 121.416 119.600 0.120 0.000 2.132 149 M HA -0.074 4.405 4.480 -0.002 0.000 0.263 149 M C 2.621 178.922 176.300 0.002 0.000 1.065 149 M CA 2.377 57.700 55.300 0.038 0.000 1.122 149 M CB -0.864 31.737 32.600 0.002 0.000 1.365 149 M HN 0.410 nan 8.290 nan 0.000 0.411 150 T N -3.530 111.020 114.554 -0.006 0.000 3.051 150 T HA 0.263 4.612 4.350 -0.002 0.000 0.255 150 T C 1.417 176.109 174.700 -0.014 0.000 1.085 150 T CA 0.992 63.074 62.100 -0.030 0.000 1.109 150 T CB -0.205 68.612 68.868 -0.086 0.000 0.921 150 T HN 0.625 nan 8.240 nan 0.000 0.488 151 G N 1.021 109.818 108.800 -0.004 0.000 2.153 151 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.252 151 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.252 151 G C -0.123 174.716 174.900 -0.100 0.000 0.994 151 G CA 0.041 45.111 45.100 -0.051 0.000 0.698 151 G HN 0.648 nan 8.290 nan 0.000 0.521 152 F N 2.057 121.850 119.950 -0.261 0.000 2.484 152 F HA 0.517 5.043 4.527 -0.002 0.000 0.360 152 F C 0.847 176.322 175.800 -0.541 0.000 1.101 152 F CA 0.792 58.507 58.000 -0.474 0.000 1.251 152 F CB 1.001 39.589 39.000 -0.687 0.000 1.132 152 F HN 0.013 nan 8.300 nan 0.000 0.570 153 T N 5.949 120.031 114.554 -0.788 0.000 2.779 153 T HA 0.252 4.601 4.350 -0.002 0.000 0.280 153 T C -0.954 173.417 174.700 -0.548 0.000 0.987 153 T CA -0.389 61.419 62.100 -0.486 0.000 0.966 153 T CB 0.632 69.275 68.868 -0.376 0.000 0.933 153 T HN 0.421 nan 8.240 nan 0.000 0.442 154 W N 3.570 124.795 121.300 -0.125 0.000 2.573 154 W HA 0.575 5.234 4.660 -0.002 0.000 0.326 154 W C -0.870 175.440 176.519 -0.349 0.000 1.049 154 W CA -0.912 56.309 57.345 -0.205 0.000 1.220 154 W CB 1.270 30.667 29.460 -0.104 0.000 1.373 154 W HN 0.317 nan 8.180 nan 0.000 0.507 155 L N 3.469 124.508 121.223 -0.306 0.000 2.341 155 L HA 0.473 4.812 4.340 -0.002 0.000 0.278 155 L C -1.303 175.197 176.870 -0.617 0.000 1.005 155 L CA -1.062 53.585 54.840 -0.322 0.000 0.818 155 L CB 1.313 43.266 42.059 -0.176 0.000 1.259 155 L HN 0.256 nan 8.230 nan 0.000 0.418 156 Y N 2.936 123.294 120.300 0.095 0.000 2.338 156 Y HA 0.366 4.915 4.550 -0.002 0.000 0.333 156 Y C -2.242 173.747 175.900 0.148 0.000 0.968 156 Y CA -2.819 55.339 58.100 0.096 0.000 1.123 156 Y CB 1.630 40.149 38.460 0.098 0.000 1.165 156 Y HN 0.355 nan 8.280 nan 0.000 0.452 157 P HA 0.099 nan 4.420 nan 0.000 0.271 157 P C -0.219 177.308 177.300 0.378 0.000 1.226 157 P CA 0.081 63.336 63.100 0.259 0.000 0.765 157 P CB 1.320 32.903 31.700 -0.194 0.000 0.835 158 T N -0.319 114.607 114.554 0.620 0.000 2.907 158 T HA 0.406 4.755 4.350 -0.002 0.000 0.290 158 T C 0.832 175.924 174.700 0.655 0.000 1.066 158 T CA -0.809 61.668 62.100 0.628 0.000 1.012 158 T CB 1.890 71.028 68.868 0.450 0.000 1.184 158 T HN 0.181 nan 8.240 nan 0.000 0.522 159 K N -0.073 120.545 120.400 0.364 0.000 2.379 159 K HA 0.542 4.861 4.320 -0.002 0.000 0.194 159 K C 0.511 177.219 176.600 0.179 0.000 1.031 159 K CA 0.211 56.621 56.287 0.205 0.000 1.037 159 K CB 0.494 32.999 32.500 0.007 0.000 0.824 159 K HN 0.774 nan 8.250 nan 0.000 0.516 160 A N 1.268 124.088 122.820 0.001 0.000 2.605 160 A HA 0.331 4.650 4.320 -0.002 0.000 0.294 160 A C -2.801 174.289 177.584 -0.824 0.000 1.062 160 A CA -1.080 50.721 52.037 -0.394 0.000 0.682 160 A CB 1.108 19.966 19.000 -0.238 0.000 1.278 160 A HN -0.154 nan 8.150 nan 0.000 0.410 161 P HA 0.173 nan 4.420 nan 0.000 0.218 161 P C -0.043 176.727 177.300 -0.884 0.000 1.793 161 P CA 0.238 62.387 63.100 -1.585 0.000 0.941 161 P CB -0.440 30.383 31.700 -1.461 0.000 1.919 162 S N -1.394 113.978 115.700 -0.546 0.000 2.687 162 S HA 0.312 4.780 4.470 -0.002 0.000 0.283 162 S C 1.410 175.867 174.600 -0.238 0.000 1.170 162 S CA -0.363 57.641 58.200 -0.327 0.000 1.008 162 S CB 0.452 63.525 63.200 -0.212 0.000 1.026 162 S HN 0.016 nan 8.310 nan 0.000 0.541 163 T N 1.736 116.177 114.554 -0.187 0.000 2.759 163 T HA -0.166 4.183 4.350 -0.002 0.000 0.269 163 T C 2.147 176.817 174.700 -0.050 0.000 1.042 163 T CA 1.943 63.978 62.100 -0.108 0.000 1.140 163 T CB -0.622 68.233 68.868 -0.020 0.000 0.864 163 T HN 0.784 nan 8.240 nan 0.000 0.455 164 S N 1.527 117.196 115.700 -0.051 0.000 2.356 164 S HA -0.062 4.407 4.470 -0.002 0.000 0.223 164 S C 2.420 177.008 174.600 -0.020 0.000 1.032 164 S CA 1.326 59.510 58.200 -0.028 0.000 1.005 164 S CB -0.556 62.630 63.200 -0.023 0.000 0.867 164 S HN 0.500 nan 8.310 nan 0.000 0.449 165 A N 0.570 123.382 122.820 -0.014 0.000 1.969 165 A HA 0.014 4.333 4.320 -0.002 0.000 0.218 165 A C 2.360 179.996 177.584 0.086 0.000 1.169 165 A CA 2.045 54.112 52.037 0.051 0.000 0.635 165 A CB -1.420 17.615 19.000 0.058 0.000 0.810 165 A HN 0.634 nan 8.150 nan 0.000 0.445 166 T N -0.558 114.037 114.554 0.068 0.000 2.732 166 T HA -0.089 4.260 4.350 -0.002 0.000 0.261 166 T C 1.903 176.531 174.700 -0.120 0.000 1.040 166 T CA 1.456 63.584 62.100 0.048 0.000 1.145 166 T CB -0.442 68.426 68.868 -0.001 0.000 0.866 166 T HN 0.129 nan 8.240 nan 0.000 0.427 167 V N 1.950 121.748 119.914 -0.194 0.000 2.287 167 V HA -0.219 3.900 4.120 -0.002 0.000 0.248 167 V C 2.561 178.523 176.094 -0.220 0.000 1.053 167 V CA 1.878 63.912 62.300 -0.444 0.000 1.027 167 V CB -0.563 31.051 31.823 -0.348 0.000 0.646 167 V HN 0.468 nan 8.190 nan 0.000 0.447 168 K N -0.230 120.116 120.400 -0.089 0.000 2.063 168 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 168 K C 2.318 178.871 176.600 -0.079 0.000 1.048 168 K CA 2.005 58.273 56.287 -0.031 0.000 0.928 168 K CB -0.216 32.295 32.500 0.018 0.000 0.713 168 K HN 0.450 nan 8.250 nan 0.000 0.442 169 S N 1.276 116.901 115.700 -0.124 0.000 2.345 169 S HA -0.062 4.407 4.470 -0.002 0.000 0.220 169 S C 1.871 176.178 174.600 -0.488 0.000 1.031 169 S CA 1.211 59.210 58.200 -0.335 0.000 0.996 169 S CB -0.219 62.861 63.200 -0.200 0.000 0.882 169 S HN 0.279 nan 8.310 nan 0.000 0.445 170 L N 1.764 122.825 121.223 -0.270 0.000 2.201 170 L HA -0.091 4.248 4.340 -0.002 0.000 0.212 170 L C 2.073 178.992 176.870 0.082 0.000 1.105 170 L CA 0.632 55.403 54.840 -0.114 0.000 0.775 170 L CB -0.678 41.323 42.059 -0.097 0.000 0.913 170 L HN 0.255 nan 8.230 nan 0.000 0.440 171 N N -0.121 118.635 118.700 0.093 0.000 2.149 171 N HA -0.145 4.594 4.740 -0.002 0.000 0.188 171 N C 1.838 177.372 175.510 0.040 0.000 1.019 171 N CA 1.154 54.309 53.050 0.174 0.000 0.857 171 N CB -0.250 38.332 38.487 0.159 0.000 0.997 171 N HN 0.124 nan 8.380 nan 0.000 0.426 172 V N 1.002 120.870 119.914 -0.076 0.000 2.244 172 V HA -0.158 3.961 4.120 -0.002 0.000 0.244 172 V C 2.360 178.415 176.094 -0.064 0.000 1.042 172 V CA 1.021 63.273 62.300 -0.080 0.000 1.006 172 V CB -0.676 31.060 31.823 -0.145 0.000 0.641 172 V HN 0.191 nan 8.190 nan 0.000 0.446 173 L N 1.291 122.423 121.223 -0.153 0.000 2.043 173 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 173 L C 2.485 179.304 176.870 -0.085 0.000 1.075 173 L CA 2.862 57.630 54.840 -0.120 0.000 0.752 173 L CB -1.046 40.919 42.059 -0.157 0.000 0.891 173 L HN 0.621 nan 8.230 nan 0.000 0.432 174 T N -3.980 110.570 114.554 -0.006 0.000 3.148 174 T HA 0.001 4.350 4.350 -0.002 0.000 0.253 174 T C 1.641 176.310 174.700 -0.051 0.000 1.134 174 T CA 0.619 62.709 62.100 -0.016 0.000 1.051 174 T CB -0.696 68.197 68.868 0.040 0.000 0.959 174 T HN 0.504 nan 8.240 nan 0.000 0.525 175 S N -0.108 115.575 115.700 -0.027 0.000 2.593 175 S HA 0.288 4.757 4.470 -0.002 0.000 0.217 175 S C 1.432 176.013 174.600 -0.031 0.000 0.966 175 S CA -0.290 57.894 58.200 -0.027 0.000 0.914 175 S CB -0.566 62.634 63.200 -0.000 0.000 0.776 175 S HN 0.577 nan 8.310 nan 0.000 0.523 176 I N 0.453 120.996 120.570 -0.044 0.000 3.366 176 I HA 0.491 4.660 4.170 -0.002 0.000 0.267 176 I C 0.849 176.899 176.117 -0.112 0.000 1.149 176 I CA 0.380 61.661 61.300 -0.032 0.000 1.436 176 I CB 0.658 38.677 38.000 0.032 0.000 1.379 176 I HN 0.390 nan 8.210 nan 0.000 0.460 177 A N 0.894 123.609 122.820 -0.175 0.000 2.547 177 A HA 0.728 5.047 4.320 -0.002 0.000 0.297 177 A C -1.256 176.157 177.584 -0.284 0.000 1.056 177 A CA -0.342 51.480 52.037 -0.359 0.000 0.688 177 A CB 1.257 19.897 19.000 -0.600 0.000 1.282 177 A HN 0.083 nan 8.150 nan 0.000 0.400 178 I N 3.352 123.689 120.570 -0.389 0.000 2.378 178 I HA 0.398 4.567 4.170 -0.002 0.000 0.291 178 I C -2.070 173.777 176.117 -0.450 0.000 0.992 178 I CA -2.044 59.056 61.300 -0.333 0.000 1.154 178 I CB 2.280 40.109 38.000 -0.283 0.000 1.315 178 I HN 0.483 nan 8.210 nan 0.000 0.448 179 P HA 0.240 nan 4.420 nan 0.000 0.277 179 P C -0.280 176.796 177.300 -0.374 0.000 1.240 179 P CA -0.510 62.138 63.100 -0.752 0.000 0.798 179 P CB 1.457 32.481 31.700 -1.128 0.000 0.979 180 K N 0.097 120.346 120.400 -0.253 0.000 2.103 180 K HA 0.096 4.415 4.320 -0.002 0.000 0.204 180 K C 0.386 176.911 176.600 -0.125 0.000 1.052 180 K CA 0.940 57.135 56.287 -0.154 0.000 0.945 180 K CB 0.056 32.499 32.500 -0.095 0.000 0.722 180 K HN 0.244 nan 8.250 nan 0.000 0.443 181 V N 1.690 121.515 119.914 -0.149 0.000 2.638 181 V HA 0.333 4.452 4.120 -0.002 0.000 0.306 181 V C -0.721 175.273 176.094 -0.165 0.000 1.052 181 V CA -0.818 61.418 62.300 -0.107 0.000 0.885 181 V CB 2.060 33.862 31.823 -0.035 0.000 0.999 181 V HN 0.060 nan 8.190 nan 0.000 0.424 182 I N 3.533 124.009 120.570 -0.158 0.000 2.412 182 I HA 0.471 4.640 4.170 -0.002 0.000 0.296 182 I C -0.484 175.492 176.117 -0.235 0.000 0.987 182 I CA -0.432 60.792 61.300 -0.126 0.000 1.180 182 I CB 1.497 39.500 38.000 0.005 0.000 1.340 182 I HN 0.756 nan 8.210 nan 0.000 0.455 183 H N 5.135 123.972 119.070 -0.389 0.000 2.489 183 H HA 0.700 5.255 4.556 -0.002 0.000 0.343 183 H C -0.863 174.309 175.328 -0.260 0.000 1.086 183 H CA -0.341 55.468 56.048 -0.398 0.000 1.198 183 H CB 1.296 30.719 29.762 -0.565 0.000 1.490 183 H HN 0.640 nan 8.280 nan 0.000 0.504 184 S N 2.662 118.028 115.700 -0.555 0.000 2.671 184 S HA 0.311 4.780 4.470 -0.002 0.000 0.277 184 S C -0.784 173.743 174.600 -0.122 0.000 1.165 184 S CA -0.919 57.122 58.200 -0.265 0.000 0.822 184 S CB 1.457 64.342 63.200 -0.524 0.000 1.150 184 S HN 0.779 nan 8.310 nan 0.000 0.479 185 D N 0.073 120.547 120.400 0.123 0.000 2.356 185 D HA 0.123 4.762 4.640 -0.002 0.000 0.258 185 D C 0.167 176.644 176.300 0.296 0.000 1.279 185 D CA -0.310 53.802 54.000 0.188 0.000 1.016 185 D CB -0.052 40.853 40.800 0.176 0.000 1.107 185 D HN 0.604 nan 8.370 nan 0.000 0.544 186 Q N -0.621 119.260 119.800 0.137 0.000 2.242 186 Q HA 0.257 4.596 4.340 -0.002 0.000 0.246 186 Q C 0.489 176.483 176.000 -0.010 0.000 0.883 186 Q CA -0.339 55.473 55.803 0.014 0.000 0.984 186 Q CB 0.378 29.033 28.738 -0.138 0.000 1.096 186 Q HN 0.556 nan 8.270 nan 0.000 0.452 187 G N 0.416 109.279 108.800 0.105 0.000 2.464 187 G HA2 0.063 4.022 3.960 -0.002 0.000 0.231 187 G HA3 0.063 4.022 3.960 -0.002 0.000 0.231 187 G C 1.023 175.786 174.900 -0.228 0.000 1.267 187 G CA 0.345 45.386 45.100 -0.098 0.000 0.863 187 G HN 0.375 nan 8.290 nan 0.000 0.559 188 A N 2.581 125.242 122.820 -0.264 0.000 1.883 188 A HA 0.075 4.394 4.320 -0.002 0.000 0.217 188 A C 2.842 180.248 177.584 -0.297 0.000 1.186 188 A CA 2.609 54.505 52.037 -0.235 0.000 0.624 188 A CB -0.845 18.033 19.000 -0.204 0.000 0.822 188 A HN 1.579 nan 8.150 nan 0.000 0.444 189 A N -1.240 121.279 122.820 -0.502 0.000 2.032 189 A HA -0.028 4.291 4.320 -0.002 0.000 0.221 189 A C 1.723 178.986 177.584 -0.534 0.000 1.165 189 A CA 1.743 53.440 52.037 -0.566 0.000 0.645 189 A CB -0.690 17.860 19.000 -0.750 0.000 0.807 189 A HN 0.530 nan 8.150 nan 0.000 0.453 190 F N -0.315 119.520 119.950 -0.192 0.000 2.714 190 F HA 0.087 4.613 4.527 -0.001 0.000 0.294 190 F C 2.360 178.291 175.800 0.218 0.000 1.120 190 F CA 1.121 59.025 58.000 -0.161 0.000 1.398 190 F CB -0.748 38.261 39.000 0.016 0.000 1.120 190 F HN 0.261 nan 8.300 nan 0.000 0.589 191 T N -3.003 111.620 114.554 0.115 0.000 3.040 191 T HA 0.102 4.451 4.350 -0.002 0.000 0.250 191 T C 0.981 175.695 174.700 0.025 0.000 1.058 191 T CA 0.222 62.286 62.100 -0.060 0.000 0.988 191 T CB -0.723 67.957 68.868 -0.313 0.000 0.993 191 T HN 0.124 nan 8.240 nan 0.000 0.519 192 S N 2.246 117.983 115.700 0.061 0.000 2.558 192 S HA 0.088 4.557 4.470 -0.002 0.000 0.287 192 S C 1.569 176.254 174.600 0.141 0.000 1.321 192 S CA 0.000 58.243 58.200 0.071 0.000 1.048 192 S CB 0.874 64.108 63.200 0.057 0.000 0.844 192 S HN 0.530 nan 8.310 nan 0.000 0.512 193 S N 1.939 117.695 115.700 0.094 0.000 2.453 193 S HA -0.098 4.370 4.470 -0.002 0.000 0.231 193 S C 1.625 176.299 174.600 0.125 0.000 1.005 193 S CA 0.901 59.163 58.200 0.102 0.000 0.949 193 S CB -1.329 61.908 63.200 0.061 0.000 0.774 193 S HN 0.859 nan 8.310 nan 0.000 0.510 194 T N 1.612 116.244 114.554 0.130 0.000 2.674 194 T HA -0.036 4.313 4.350 -0.002 0.000 0.265 194 T C 1.311 176.149 174.700 0.230 0.000 1.039 194 T CA 1.286 63.475 62.100 0.148 0.000 1.150 194 T CB -0.728 68.212 68.868 0.120 0.000 0.864 194 T HN 0.410 nan 8.240 nan 0.000 0.427 195 F N 2.241 122.258 119.950 0.112 0.000 2.216 195 F HA 0.082 4.608 4.527 -0.002 0.000 0.300 195 F C 2.459 178.413 175.800 0.256 0.000 1.085 195 F CA 0.475 58.575 58.000 0.166 0.000 1.326 195 F CB -0.602 38.490 39.000 0.153 0.000 1.027 195 F HN 0.164 nan 8.300 nan 0.000 0.497 196 A N 0.110 123.063 122.820 0.220 0.000 1.929 196 A HA -0.056 4.263 4.320 -0.002 0.000 0.216 196 A C 2.155 179.772 177.584 0.054 0.000 1.176 196 A CA 1.793 53.902 52.037 0.120 0.000 0.628 196 A CB -1.405 17.685 19.000 0.151 0.000 0.816 196 A HN 0.425 nan 8.150 nan 0.000 0.444 197 E N -1.259 118.990 120.200 0.083 0.000 2.051 197 E HA -0.282 4.067 4.350 -0.002 0.000 0.192 197 E C 1.837 178.460 176.600 0.038 0.000 0.991 197 E CA 1.499 57.931 56.400 0.053 0.000 0.799 197 E CB -1.298 28.443 29.700 0.068 0.000 0.748 197 E HN 0.850 nan 8.360 nan 0.000 0.449 198 W N 1.011 122.235 121.300 -0.126 0.000 2.317 198 W HA -0.175 4.484 4.660 -0.001 0.000 0.318 198 W C 2.705 179.073 176.519 -0.251 0.000 1.227 198 W CA 3.025 60.262 57.345 -0.182 0.000 1.269 198 W CB -0.300 29.032 29.460 -0.212 0.000 1.155 198 W HN 0.390 nan 8.180 nan 0.000 0.484 199 A N 0.027 122.766 122.820 -0.134 0.000 1.933 199 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 199 A C 2.036 179.438 177.584 -0.304 0.000 1.175 199 A CA 1.986 53.833 52.037 -0.317 0.000 0.628 199 A CB -0.926 17.948 19.000 -0.211 0.000 0.814 199 A HN 0.409 nan 8.150 nan 0.000 0.444 200 K N -0.294 119.995 120.400 -0.185 0.000 2.057 200 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 200 K C 1.876 178.366 176.600 -0.182 0.000 1.050 200 K CA 1.514 57.717 56.287 -0.140 0.000 0.935 200 K CB -0.177 32.280 32.500 -0.071 0.000 0.715 200 K HN 0.588 nan 8.250 nan 0.000 0.439 201 E N -0.127 119.942 120.200 -0.217 0.000 2.219 201 E HA -0.193 4.156 4.350 -0.002 0.000 0.198 201 E C 1.576 178.000 176.600 -0.293 0.000 0.998 201 E CA 1.200 57.462 56.400 -0.231 0.000 0.818 201 E CB 0.120 29.671 29.700 -0.248 0.000 0.741 201 E HN 0.198 nan 8.360 nan 0.000 0.477 202 R N -1.330 118.924 120.500 -0.410 0.000 2.397 202 R HA 0.133 4.471 4.340 -0.002 0.000 0.241 202 R C 0.719 176.829 176.300 -0.317 0.000 0.914 202 R CA 0.446 56.285 56.100 -0.434 0.000 1.071 202 R CB 1.083 30.958 30.300 -0.709 0.000 1.116 202 R HN 0.184 nan 8.270 nan 0.000 0.524 203 G N 1.745 110.396 108.800 -0.247 0.000 2.176 203 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.252 203 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.252 203 G C 0.047 174.846 174.900 -0.169 0.000 1.024 203 G CA -0.025 44.970 45.100 -0.176 0.000 0.755 203 G HN 0.247 nan 8.290 nan 0.000 0.507 204 I N 0.664 121.109 120.570 -0.209 0.000 2.315 204 I HA 0.306 4.475 4.170 -0.002 0.000 0.291 204 I C 0.674 176.731 176.117 -0.101 0.000 1.006 204 I CA -1.096 60.099 61.300 -0.175 0.000 1.265 204 I CB 1.043 38.904 38.000 -0.232 0.000 1.387 204 I HN 0.277 nan 8.210 nan 0.000 0.475 205 H N 7.047 126.033 119.070 -0.139 0.000 2.646 205 H HA 0.426 4.981 4.556 -0.002 0.000 0.325 205 H C -0.952 174.294 175.328 -0.137 0.000 1.075 205 H CA -0.140 55.840 56.048 -0.114 0.000 1.421 205 H CB 0.740 30.445 29.762 -0.094 0.000 1.461 205 H HN 0.455 nan 8.280 nan 0.000 0.525 206 L N 4.536 125.333 121.223 -0.710 0.000 2.357 206 L HA 0.349 4.688 4.340 -0.002 0.000 0.273 206 L C 0.142 176.422 176.870 -0.983 0.000 1.080 206 L CA -0.354 54.069 54.840 -0.695 0.000 0.803 206 L CB 1.228 43.021 42.059 -0.443 0.000 1.174 206 L HN 0.730 nan 8.230 nan 0.000 0.443 207 E N 2.233 121.889 120.200 -0.906 0.000 2.260 207 E HA 0.448 4.797 4.350 -0.002 0.000 0.266 207 E C -1.815 174.263 176.600 -0.870 0.000 0.887 207 E CA -0.556 55.460 56.400 -0.640 0.000 0.777 207 E CB 1.477 31.046 29.700 -0.217 0.000 1.205 207 E HN 0.268 nan 8.360 nan 0.000 0.414 208 F N 1.676 121.512 119.950 -0.190 0.000 2.508 208 F HA 0.341 4.867 4.527 -0.002 0.000 0.325 208 F C 0.648 176.359 175.800 -0.148 0.000 1.090 208 F CA -0.806 57.060 58.000 -0.224 0.000 0.945 208 F CB 1.932 40.878 39.000 -0.090 0.000 1.156 208 F HN 0.298 nan 8.300 nan 0.000 0.463 209 S N -0.276 115.437 115.700 0.021 0.000 2.592 209 S HA 0.362 4.830 4.470 -0.002 0.000 0.271 209 S C 0.136 174.814 174.600 0.130 0.000 1.326 209 S CA -0.779 57.511 58.200 0.149 0.000 1.024 209 S CB 0.832 64.165 63.200 0.221 0.000 0.921 209 S HN 0.794 nan 8.310 nan 0.000 0.527 210 T N -0.050 114.577 114.554 0.121 0.000 2.937 210 T HA 0.267 4.616 4.350 -0.002 0.000 0.316 210 T C -2.664 172.068 174.700 0.053 0.000 1.079 210 T CA -1.127 61.025 62.100 0.087 0.000 1.131 210 T CB -0.705 68.221 68.868 0.096 0.000 1.000 210 T HN 0.467 nan 8.240 nan 0.000 0.549 211 P HA 0.104 nan 4.420 nan 0.000 0.266 211 P C -0.038 177.230 177.300 -0.054 0.000 1.195 211 P CA 0.046 63.045 63.100 -0.170 0.000 0.768 211 P CB -0.188 31.375 31.700 -0.229 0.000 0.838 212 Y N -1.591 118.741 120.300 0.053 0.000 4.893 212 Y HA -0.335 4.214 4.550 -0.002 0.000 0.257 212 Y C 1.221 177.154 175.900 0.055 0.000 0.958 212 Y CA 2.021 60.151 58.100 0.049 0.000 1.897 212 Y CB -3.037 35.445 38.460 0.036 0.000 1.352 212 Y HN 0.692 nan 8.280 nan 0.000 0.499 213 H N -1.167 117.996 119.070 0.155 0.000 2.423 213 H HA 0.699 5.254 4.556 -0.002 0.000 0.237 213 H C -2.853 172.547 175.328 0.120 0.000 1.391 213 H CA -2.100 54.025 56.048 0.129 0.000 1.453 213 H CB 0.378 30.214 29.762 0.123 0.000 1.484 213 H HN 0.024 nan 8.280 nan 0.000 0.505 214 P HA 0.265 nan 4.420 nan 0.000 0.276 214 P C -0.527 176.853 177.300 0.133 0.000 1.253 214 P CA -0.144 63.042 63.100 0.144 0.000 0.766 214 P CB 1.207 32.983 31.700 0.126 0.000 0.845 215 Q N 1.450 121.358 119.800 0.181 0.000 2.353 215 Q HA 0.724 5.063 4.340 -0.002 0.000 0.268 215 Q C -0.351 175.677 176.000 0.048 0.000 1.045 215 Q CA -0.593 55.275 55.803 0.107 0.000 0.811 215 Q CB 1.866 30.667 28.738 0.105 0.000 1.305 215 Q HN 0.215 nan 8.270 nan 0.000 0.447 216 S N 1.174 116.807 115.700 -0.111 0.000 3.657 216 S HA 0.739 5.208 4.470 -0.002 0.000 0.183 216 S C -0.279 174.120 174.600 -0.336 0.000 0.995 216 S CA 0.087 58.050 58.200 -0.395 0.000 1.333 216 S CB 0.109 62.926 63.200 -0.639 0.000 1.197 216 S HN 0.902 nan 8.310 nan 0.000 0.856 217 S N -0.508 114.956 115.700 -0.395 0.000 2.625 217 S HA 0.651 5.120 4.470 -0.002 0.000 0.271 217 S C 0.941 175.420 174.600 -0.202 0.000 1.161 217 S CA -0.276 57.790 58.200 -0.223 0.000 0.820 217 S CB 0.817 63.901 63.200 -0.193 0.000 1.137 217 S HN 0.632 nan 8.310 nan 0.000 0.470 218 G N 1.127 109.849 108.800 -0.130 0.000 2.476 218 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.218 218 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.218 218 G C 1.133 175.953 174.900 -0.132 0.000 1.164 218 G CA 1.399 46.432 45.100 -0.111 0.000 0.768 218 G HN 0.846 nan 8.290 nan 0.000 0.560 219 K N -0.238 120.078 120.400 -0.140 0.000 2.044 219 K HA -0.087 4.232 4.320 -0.002 0.000 0.210 219 K C 2.614 179.106 176.600 -0.180 0.000 1.049 219 K CA 1.634 57.836 56.287 -0.143 0.000 0.927 219 K CB -0.291 32.137 32.500 -0.121 0.000 0.713 219 K HN 0.210 nan 8.250 nan 0.000 0.443 220 V N 1.339 121.092 119.914 -0.269 0.000 2.358 220 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 220 V C 2.060 178.006 176.094 -0.245 0.000 1.047 220 V CA 1.802 63.902 62.300 -0.334 0.000 1.035 220 V CB -0.435 30.955 31.823 -0.721 0.000 0.658 220 V HN 0.384 nan 8.190 nan 0.000 0.452 221 E N 0.058 120.124 120.200 -0.223 0.000 2.058 221 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 221 E C 2.517 179.050 176.600 -0.111 0.000 0.997 221 E CA 1.451 57.765 56.400 -0.144 0.000 0.801 221 E CB -0.175 29.456 29.700 -0.116 0.000 0.746 221 E HN 0.531 nan 8.360 nan 0.000 0.450 222 R N 0.648 121.080 120.500 -0.113 0.000 2.073 222 R HA -0.153 4.186 4.340 -0.002 0.000 0.234 222 R C 2.373 178.611 176.300 -0.102 0.000 1.134 222 R CA 1.306 57.348 56.100 -0.098 0.000 0.952 222 R CB -0.246 29.995 30.300 -0.098 0.000 0.850 222 R HN -0.088 nan 8.270 nan 0.000 0.433 223 K N 1.122 121.450 120.400 -0.120 0.000 2.032 223 K HA -0.110 4.209 4.320 -0.002 0.000 0.209 223 K C 1.683 178.217 176.600 -0.109 0.000 1.048 223 K CA 1.528 57.741 56.287 -0.124 0.000 0.927 223 K CB -0.331 32.087 32.500 -0.137 0.000 0.712 223 K HN 0.107 nan 8.250 nan 0.000 0.441 224 N N -0.039 118.602 118.700 -0.100 0.000 2.223 224 N HA -0.145 4.594 4.740 -0.002 0.000 0.185 224 N C 1.716 177.188 175.510 -0.063 0.000 1.016 224 N CA 1.314 54.320 53.050 -0.073 0.000 0.863 224 N CB -0.189 38.264 38.487 -0.057 0.000 0.983 224 N HN 0.276 nan 8.380 nan 0.000 0.429 225 S N 1.168 116.828 115.700 -0.067 0.000 2.355 225 S HA -0.123 4.346 4.470 -0.002 0.000 0.222 225 S C 1.273 175.836 174.600 -0.062 0.000 1.031 225 S CA 1.229 59.395 58.200 -0.056 0.000 0.993 225 S CB -0.112 63.055 63.200 -0.054 0.000 0.859 225 S HN 0.157 nan 8.310 nan 0.000 0.453 226 D N 1.329 121.684 120.400 -0.075 0.000 2.104 226 D HA -0.071 4.568 4.640 -0.002 0.000 0.194 226 D C 1.857 178.105 176.300 -0.087 0.000 0.994 226 D CA 1.284 55.235 54.000 -0.081 0.000 0.830 226 D CB -0.501 40.240 40.800 -0.098 0.000 0.959 226 D HN 0.470 nan 8.370 nan 0.000 0.452 227 I N 1.029 121.542 120.570 -0.094 0.000 2.099 227 I HA -0.301 3.867 4.170 -0.002 0.000 0.239 227 I C 2.316 178.383 176.117 -0.084 0.000 1.066 227 I CA 1.357 62.598 61.300 -0.097 0.000 1.324 227 I CB -0.199 37.744 38.000 -0.095 0.000 1.037 227 I HN -0.037 nan 8.210 nan 0.000 0.401 228 K N 0.465 120.823 120.400 -0.070 0.000 2.020 228 K HA -0.205 4.114 4.320 -0.002 0.000 0.212 228 K C 2.287 178.849 176.600 -0.064 0.000 1.050 228 K CA 1.475 57.723 56.287 -0.065 0.000 0.929 228 K CB -0.375 32.097 32.500 -0.047 0.000 0.714 228 K HN 0.329 nan 8.250 nan 0.000 0.443 229 R N 0.623 121.090 120.500 -0.056 0.000 2.081 229 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 229 R C 2.418 178.688 176.300 -0.050 0.000 1.131 229 R CA 0.956 57.028 56.100 -0.048 0.000 0.960 229 R CB -0.533 29.742 30.300 -0.043 0.000 0.856 229 R HN 0.127 nan 8.270 nan 0.000 0.436 230 L N 1.370 122.557 121.223 -0.060 0.000 2.083 230 L HA -0.114 4.225 4.340 -0.002 0.000 0.209 230 L C 2.030 178.868 176.870 -0.054 0.000 1.083 230 L CA 1.484 56.289 54.840 -0.058 0.000 0.752 230 L CB -0.516 41.496 42.059 -0.078 0.000 0.899 230 L HN 0.124 nan 8.230 nan 0.000 0.433 231 L N -1.187 119.994 121.223 -0.071 0.000 1.994 231 L HA -0.251 4.087 4.340 -0.002 0.000 0.208 231 L C 2.346 179.174 176.870 -0.070 0.000 1.071 231 L CA 1.997 56.788 54.840 -0.082 0.000 0.745 231 L CB -1.085 40.894 42.059 -0.134 0.000 0.892 231 L HN 0.276 nan 8.230 nan 0.000 0.431 232 T N -0.813 113.699 114.554 -0.069 0.000 2.699 232 T HA -0.305 4.044 4.350 -0.002 0.000 0.268 232 T C 1.843 176.527 174.700 -0.028 0.000 1.036 232 T CA 1.781 63.849 62.100 -0.053 0.000 1.147 232 T CB -0.229 68.611 68.868 -0.046 0.000 0.862 232 T HN 0.246 nan 8.240 nan 0.000 0.446 233 K N 0.178 120.564 120.400 -0.023 0.000 2.057 233 K HA -0.055 4.264 4.320 -0.002 0.000 0.207 233 K C 1.847 178.451 176.600 0.006 0.000 1.049 233 K CA 1.024 57.306 56.287 -0.008 0.000 0.931 233 K CB -0.126 32.369 32.500 -0.008 0.000 0.714 233 K HN 0.137 nan 8.250 nan 0.000 0.440 234 L N 0.816 122.044 121.223 0.009 0.000 2.307 234 L HA -0.009 4.330 4.340 -0.002 0.000 0.211 234 L C 1.843 178.747 176.870 0.058 0.000 1.099 234 L CA 0.896 55.757 54.840 0.035 0.000 0.816 234 L CB -0.485 41.599 42.059 0.042 0.000 0.952 234 L HN 0.258 nan 8.230 nan 0.000 0.455 235 L N -1.654 119.596 121.223 0.045 0.000 2.217 235 L HA 0.102 4.441 4.340 -0.002 0.000 0.211 235 L C 1.129 178.034 176.870 0.059 0.000 1.107 235 L CA 0.300 55.184 54.840 0.073 0.000 0.783 235 L CB -1.828 40.248 42.059 0.028 0.000 0.919 235 L HN -0.048 nan 8.230 nan 0.000 0.442 236 V N -0.818 119.116 119.914 0.033 0.000 2.655 236 V HA 0.651 4.770 4.120 -0.002 0.000 0.300 236 V C 1.367 177.482 176.094 0.036 0.000 1.044 236 V CA 0.064 62.381 62.300 0.029 0.000 1.095 236 V CB 0.050 31.882 31.823 0.015 0.000 0.952 236 V HN 0.808 nan 8.190 nan 0.000 0.485 237 G N 4.451 113.272 108.800 0.036 0.000 2.498 237 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.229 237 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.229 237 G C 0.570 175.497 174.900 0.046 0.000 1.156 237 G CA 0.409 45.530 45.100 0.036 0.000 0.680 237 G HN 1.608 nan 8.290 nan 0.000 0.512 238 R N 0.092 120.629 120.500 0.062 0.000 2.653 238 R HA 0.439 4.778 4.340 -0.002 0.000 0.269 238 R C -2.147 174.225 176.300 0.121 0.000 1.603 238 R CA -0.923 55.224 56.100 0.078 0.000 1.671 238 R CB 1.540 31.884 30.300 0.073 0.000 1.300 238 R HN 0.260 nan 8.270 nan 0.000 0.668 239 P HA -0.074 nan 4.420 nan 0.000 0.239 239 P C 0.629 178.105 177.300 0.293 0.000 1.184 239 P CA 1.008 64.213 63.100 0.175 0.000 0.760 239 P CB 0.439 32.207 31.700 0.113 0.000 0.884 240 T N -2.507 112.168 114.554 0.201 0.000 3.004 240 T HA 0.216 4.565 4.350 -0.002 0.000 0.266 240 T C 1.441 176.145 174.700 0.005 0.000 0.986 240 T CA 0.535 62.707 62.100 0.120 0.000 0.902 240 T CB -0.174 68.732 68.868 0.064 0.000 1.118 240 T HN 0.057 nan 8.240 nan 0.000 0.522 241 K N 1.271 121.714 120.400 0.071 0.000 2.399 241 K HA 0.269 4.588 4.320 -0.002 0.000 0.204 241 K C 1.610 178.249 176.600 0.066 0.000 1.023 241 K CA 0.092 56.398 56.287 0.032 0.000 1.127 241 K CB -1.126 31.410 32.500 0.058 0.000 0.856 241 K HN 0.754 nan 8.250 nan 0.000 0.514 242 W N -1.092 120.262 121.300 0.091 0.000 2.392 242 W HA -0.205 4.454 4.660 -0.002 0.000 0.279 242 W C 1.516 178.079 176.519 0.074 0.000 1.225 242 W CA 0.837 58.222 57.345 0.067 0.000 1.233 242 W CB -0.677 28.813 29.460 0.049 0.000 1.122 242 W HN 0.399 nan 8.180 nan 0.000 0.561 243 Y N 3.108 123.118 120.300 -0.483 0.000 2.114 243 Y HA -0.288 4.261 4.550 -0.000 0.000 0.282 243 Y C 2.145 177.971 175.900 -0.123 0.000 1.165 243 Y CA 2.667 60.525 58.100 -0.403 0.000 1.148 243 Y CB -0.671 37.472 38.460 -0.528 0.000 0.972 243 Y HN -0.180 nan 8.280 nan 0.000 0.504 244 D N 0.040 120.471 120.400 0.053 0.000 2.269 244 D HA -0.113 4.526 4.640 -0.002 0.000 0.208 244 D C 2.023 178.309 176.300 -0.024 0.000 0.963 244 D CA 1.128 55.141 54.000 0.022 0.000 0.864 244 D CB -0.078 40.774 40.800 0.088 0.000 0.936 244 D HN 0.446 nan 8.370 nan 0.000 0.505 245 L N 0.309 121.544 121.223 0.019 0.000 2.446 245 L HA 0.044 4.383 4.340 -0.002 0.000 0.219 245 L C 2.392 179.265 176.870 0.006 0.000 1.116 245 L CA 0.013 54.877 54.840 0.039 0.000 0.844 245 L CB -0.069 42.046 42.059 0.093 0.000 0.970 245 L HN -0.018 nan 8.230 nan 0.000 0.457 246 L N 0.411 121.620 121.223 -0.023 0.000 2.010 246 L HA -0.238 4.101 4.340 -0.002 0.000 0.219 246 L C -0.115 176.701 176.870 -0.089 0.000 1.077 246 L CA 1.944 56.748 54.840 -0.060 0.000 0.773 246 L CB -1.963 40.023 42.059 -0.121 0.000 0.892 246 L HN 0.256 nan 8.230 nan 0.000 0.436 247 P HA -0.190 nan 4.420 nan 0.000 0.215 247 P C 1.940 179.212 177.300 -0.048 0.000 1.157 247 P CA 1.323 64.386 63.100 -0.061 0.000 0.874 247 P CB -0.023 31.656 31.700 -0.035 0.000 0.790 248 V N -0.437 119.466 119.914 -0.019 0.000 2.427 248 V HA -0.179 3.939 4.120 -0.002 0.000 0.248 248 V C 2.195 178.241 176.094 -0.080 0.000 1.051 248 V CA 1.636 63.938 62.300 0.005 0.000 1.048 248 V CB -0.931 30.934 31.823 0.071 0.000 0.666 248 V HN -0.119 nan 8.190 nan 0.000 0.456 249 V N -0.069 119.794 119.914 -0.085 0.000 2.282 249 V HA -0.377 3.742 4.120 -0.002 0.000 0.249 249 V C 2.477 178.437 176.094 -0.223 0.000 1.057 249 V CA 2.711 64.929 62.300 -0.136 0.000 1.032 249 V CB -0.866 30.901 31.823 -0.092 0.000 0.645 249 V HN 0.603 nan 8.190 nan 0.000 0.447 250 Q N -0.665 119.008 119.800 -0.212 0.000 2.061 250 Q HA -0.196 4.143 4.340 -0.002 0.000 0.204 250 Q C 2.303 178.092 176.000 -0.351 0.000 0.984 250 Q CA 1.763 57.392 55.803 -0.291 0.000 0.846 250 Q CB -0.274 28.316 28.738 -0.246 0.000 0.902 250 Q HN 0.570 nan 8.270 nan 0.000 0.421 251 L N -0.124 120.937 121.223 -0.270 0.000 2.046 251 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 251 L C 2.467 178.972 176.870 -0.608 0.000 1.077 251 L CA 0.980 55.654 54.840 -0.277 0.000 0.747 251 L CB -0.632 41.390 42.059 -0.062 0.000 0.896 251 L HN 0.239 nan 8.230 nan 0.000 0.432 252 A N 0.494 122.807 122.820 -0.846 0.000 1.835 252 A HA -0.197 4.122 4.320 -0.002 0.000 0.215 252 A C 2.226 179.442 177.584 -0.613 0.000 1.199 252 A CA 1.637 52.990 52.037 -1.139 0.000 0.615 252 A CB -0.955 17.597 19.000 -0.748 0.000 0.838 252 A HN 0.331 nan 8.150 nan 0.000 0.444 253 L N -0.193 120.766 121.223 -0.440 0.000 2.051 253 L HA -0.259 4.080 4.340 -0.002 0.000 0.214 253 L C 2.047 178.689 176.870 -0.381 0.000 1.076 253 L CA 1.562 56.187 54.840 -0.357 0.000 0.758 253 L CB -0.663 41.192 42.059 -0.340 0.000 0.890 253 L HN 0.408 nan 8.230 nan 0.000 0.433 254 N N -0.513 117.905 118.700 -0.470 0.000 2.446 254 N HA -0.047 4.692 4.740 -0.002 0.000 0.179 254 N C 0.725 176.113 175.510 -0.202 0.000 1.054 254 N CA 0.622 53.371 53.050 -0.502 0.000 0.905 254 N CB -0.012 37.930 38.487 -0.908 0.000 0.973 254 N HN 0.407 nan 8.380 nan 0.000 0.448 255 N N 0.272 118.853 118.700 -0.198 0.000 2.328 255 N HA 0.076 4.815 4.740 -0.002 0.000 0.247 255 N C -0.606 174.890 175.510 -0.023 0.000 1.165 255 N CA 0.125 53.143 53.050 -0.053 0.000 0.873 255 N CB 0.907 39.404 38.487 0.017 0.000 1.125 255 N HN -0.071 nan 8.380 nan 0.000 0.513 256 T N 1.030 115.540 114.554 -0.073 0.000 2.767 256 T HA 0.111 4.460 4.350 -0.002 0.000 0.288 256 T C -0.213 174.518 174.700 0.051 0.000 0.963 256 T CA -0.314 61.775 62.100 -0.019 0.000 1.019 256 T CB 0.903 69.712 68.868 -0.098 0.000 0.923 256 T HN 0.119 nan 8.240 nan 0.000 0.468 257 Y N 3.411 123.700 120.300 -0.017 0.000 2.597 257 Y HA 0.261 4.810 4.550 -0.002 0.000 0.336 257 Y C 0.680 176.564 175.900 -0.026 0.000 1.216 257 Y CA -0.336 57.759 58.100 -0.008 0.000 1.463 257 Y CB 0.511 38.968 38.460 -0.005 0.000 1.303 257 Y HN 0.546 nan 8.280 nan 0.000 0.576 258 S N 8.372 123.669 115.700 -0.671 0.000 2.410 258 S HA 0.339 4.808 4.470 -0.002 0.000 0.304 258 S C -1.726 172.331 174.600 -0.905 0.000 1.095 258 S CA -1.583 56.270 58.200 -0.578 0.000 1.089 258 S CB 0.844 63.858 63.200 -0.310 0.000 0.968 258 S HN 0.643 nan 8.310 nan 0.000 0.480 259 P HA -0.131 nan 4.420 nan 0.000 0.216 259 P C 1.600 178.737 177.300 -0.272 0.000 1.153 259 P CA 0.921 63.794 63.100 -0.380 0.000 0.858 259 P CB -0.047 31.555 31.700 -0.163 0.000 0.789 260 V N -1.008 118.773 119.914 -0.221 0.000 2.270 260 V HA -0.162 3.957 4.120 -0.002 0.000 0.245 260 V C 1.590 177.600 176.094 -0.140 0.000 1.043 260 V CA 1.501 63.715 62.300 -0.144 0.000 1.014 260 V CB -1.038 30.718 31.823 -0.111 0.000 0.645 260 V HN -0.030 nan 8.190 nan 0.000 0.447 261 L N -0.846 120.275 121.223 -0.170 0.000 2.387 261 L HA 0.520 4.859 4.340 -0.002 0.000 0.266 261 L C 1.366 178.082 176.870 -0.257 0.000 1.059 261 L CA 0.374 55.130 54.840 -0.140 0.000 0.801 261 L CB 0.305 42.347 42.059 -0.029 0.000 1.223 261 L HN 0.025 nan 8.230 nan 0.000 0.456 262 K N 0.243 120.438 120.400 -0.342 0.000 2.505 262 K HA 0.143 4.461 4.320 -0.002 0.000 0.192 262 K C -0.363 176.062 176.600 -0.291 0.000 1.025 262 K CA 0.874 56.936 56.287 -0.374 0.000 1.086 262 K CB -0.905 31.226 32.500 -0.615 0.000 0.840 262 K HN 0.476 nan 8.250 nan 0.000 0.514 263 Y N -0.493 119.868 120.300 0.102 0.000 2.545 263 Y HA 0.394 4.943 4.550 -0.002 0.000 0.348 263 Y C 0.870 176.813 175.900 0.071 0.000 1.002 263 Y CA -1.617 56.565 58.100 0.137 0.000 1.039 263 Y CB 1.675 40.185 38.460 0.083 0.000 1.271 263 Y HN 0.075 nan 8.280 nan 0.000 0.467 264 T N -1.507 113.235 114.554 0.313 0.000 2.813 264 T HA 0.195 4.544 4.350 -0.002 0.000 0.297 264 T C -2.123 172.663 174.700 0.143 0.000 1.036 264 T CA -1.579 60.628 62.100 0.177 0.000 1.044 264 T CB 1.201 70.178 68.868 0.182 0.000 0.993 264 T HN 0.332 nan 8.240 nan 0.000 0.535 265 P HA -0.115 nan 4.420 nan 0.000 0.215 265 P C 1.337 178.762 177.300 0.209 0.000 1.153 265 P CA 1.409 64.559 63.100 0.084 0.000 0.853 265 P CB -0.185 31.487 31.700 -0.046 0.000 0.788 266 H N 0.007 119.188 119.070 0.185 0.000 2.289 266 H HA -0.177 4.378 4.556 -0.002 0.000 0.296 266 H C 2.025 177.451 175.328 0.163 0.000 1.091 266 H CA 2.020 58.248 56.048 0.301 0.000 1.274 266 H CB -0.320 29.643 29.762 0.336 0.000 1.364 266 H HN 0.101 nan 8.280 nan 0.000 0.490 267 Q N -0.137 119.872 119.800 0.349 0.000 2.124 267 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 267 Q C 2.551 178.530 176.000 -0.035 0.000 0.977 267 Q CA 1.481 57.402 55.803 0.197 0.000 0.850 267 Q CB 0.047 28.886 28.738 0.168 0.000 0.901 267 Q HN 0.530 nan 8.270 nan 0.000 0.429 268 L N -0.181 121.007 121.223 -0.058 0.000 2.156 268 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 268 L C 2.180 178.908 176.870 -0.238 0.000 1.095 268 L CA 0.347 55.105 54.840 -0.138 0.000 0.770 268 L CB -0.181 41.839 42.059 -0.065 0.000 0.914 268 L HN 0.249 nan 8.230 nan 0.000 0.439 269 L N -1.031 119.959 121.223 -0.388 0.000 2.095 269 L HA -0.060 4.279 4.340 -0.002 0.000 0.204 269 L C 1.812 178.283 176.870 -0.664 0.000 1.080 269 L CA 1.883 56.298 54.840 -0.709 0.000 0.759 269 L CB -0.247 41.057 42.059 -1.259 0.000 0.914 269 L HN 0.063 nan 8.230 nan 0.000 0.439 270 F N -1.163 118.660 119.950 -0.213 0.000 2.717 270 F HA 0.377 4.903 4.527 -0.002 0.000 0.297 270 F C 1.704 177.446 175.800 -0.097 0.000 1.113 270 F CA 0.254 58.148 58.000 -0.176 0.000 1.319 270 F CB -0.065 38.759 39.000 -0.294 0.000 1.097 270 F HN 0.097 nan 8.300 nan 0.000 0.595 271 G N 2.431 111.254 108.800 0.038 0.000 2.176 271 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.252 271 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.252 271 G C -0.041 174.894 174.900 0.057 0.000 1.024 271 G CA 0.554 45.655 45.100 0.002 0.000 0.755 271 G HN 0.529 nan 8.290 nan 0.000 0.507 272 I N -4.688 115.970 120.570 0.147 0.000 3.102 272 I HA 0.685 4.854 4.170 -0.002 0.000 0.310 272 I C -0.732 175.543 176.117 0.263 0.000 1.246 272 I CA -1.637 59.767 61.300 0.174 0.000 0.979 272 I CB 1.501 39.606 38.000 0.175 0.000 1.267 272 I HN -0.171 nan 8.210 nan 0.000 0.451 273 D N 2.264 122.767 120.400 0.171 0.000 2.368 273 D HA 0.296 4.934 4.640 -0.002 0.000 0.240 273 D C -0.033 176.305 176.300 0.063 0.000 1.169 273 D CA 0.229 54.301 54.000 0.119 0.000 0.906 273 D CB 1.280 42.120 40.800 0.066 0.000 1.187 273 D HN 0.651 nan 8.370 nan 0.000 0.435 274 S N 0.382 115.982 115.700 -0.167 0.000 2.690 274 S HA 0.235 4.704 4.470 -0.002 0.000 0.291 274 S C 0.659 175.183 174.600 -0.127 0.000 1.138 274 S CA -0.681 57.279 58.200 -0.399 0.000 1.013 274 S CB 0.787 63.506 63.200 -0.802 0.000 1.053 274 S HN 0.291 nan 8.310 nan 0.000 0.539 275 N N 0.917 119.573 118.700 -0.074 0.000 2.353 275 N HA 0.076 4.815 4.740 -0.002 0.000 0.185 275 N C -0.047 175.448 175.510 -0.025 0.000 1.098 275 N CA 0.523 53.556 53.050 -0.028 0.000 0.872 275 N CB 0.357 38.841 38.487 -0.005 0.000 0.970 275 N HN 0.780 nan 8.380 nan 0.000 0.467 276 T N -0.481 114.066 114.554 -0.012 0.000 3.331 276 T HA 0.384 4.733 4.350 -0.002 0.000 0.381 276 T C -3.052 171.699 174.700 0.086 0.000 1.656 276 T CA -2.003 60.113 62.100 0.026 0.000 1.453 276 T CB 1.521 70.483 68.868 0.157 0.000 1.066 276 T HN -0.151 nan 8.240 nan 0.000 0.655 277 P HA 0.357 nan 4.420 nan 0.000 0.281 277 P C -0.889 176.445 177.300 0.058 0.000 1.252 277 P CA -0.628 62.507 63.100 0.059 0.000 0.778 277 P CB 0.306 32.006 31.700 -0.001 0.000 0.895 278 F N 1.869 121.798 119.950 -0.035 0.000 2.425 278 F HA 0.327 4.853 4.527 -0.002 0.000 0.354 278 F C 1.618 177.405 175.800 -0.022 0.000 1.162 278 F CA -0.442 57.542 58.000 -0.028 0.000 1.250 278 F CB 0.346 39.329 39.000 -0.028 0.000 1.579 278 F HN 0.367 nan 8.300 nan 0.000 0.589 279 A N 1.638 124.479 122.820 0.035 0.000 1.969 279 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 279 A C 1.256 178.851 177.584 0.019 0.000 1.169 279 A CA 0.868 52.910 52.037 0.009 0.000 0.635 279 A CB -0.288 18.691 19.000 -0.034 0.000 0.810 279 A HN 0.485 nan 8.150 nan 0.000 0.445 280 N N 1.686 120.398 118.700 0.020 0.000 3.050 280 N HA 0.314 5.052 4.740 -0.002 0.000 0.289 280 N C 0.182 175.739 175.510 0.079 0.000 1.209 280 N CA 0.641 53.710 53.050 0.032 0.000 1.154 280 N CB -0.282 38.209 38.487 0.006 0.000 1.444 280 N HN 0.587 nan 8.380 nan 0.000 0.529 281 Q N 0.714 120.555 119.800 0.070 0.000 2.256 281 Q HA -0.017 4.322 4.340 -0.002 0.000 0.281 281 Q C 0.175 176.202 176.000 0.046 0.000 1.162 281 Q CA 0.186 56.028 55.803 0.065 0.000 0.943 281 Q CB -0.173 28.599 28.738 0.057 0.000 1.195 281 Q HN 0.447 nan 8.270 nan 0.000 0.403 282 D N 1.139 121.568 120.400 0.047 0.000 2.414 282 D HA 0.173 4.812 4.640 -0.002 0.000 0.251 282 D C 1.846 178.156 176.300 0.017 0.000 1.252 282 D CA 0.713 54.733 54.000 0.034 0.000 0.999 282 D CB 1.019 41.843 40.800 0.041 0.000 1.093 282 D HN 0.555 nan 8.370 nan 0.000 0.515 283 T N -0.723 113.838 114.554 0.012 0.000 2.708 283 T HA -0.165 4.184 4.350 -0.002 0.000 0.266 283 T C 1.723 176.423 174.700 -0.001 0.000 1.037 283 T CA 1.346 63.450 62.100 0.005 0.000 1.146 283 T CB -0.275 68.596 68.868 0.004 0.000 0.865 283 T HN 0.392 nan 8.240 nan 0.000 0.435 284 L N 0.185 121.407 121.223 -0.002 0.000 5.174 284 L HA -0.139 4.200 4.340 -0.002 0.000 0.420 284 L C -0.664 176.199 176.870 -0.012 0.000 0.973 284 L CA 1.370 56.204 54.840 -0.010 0.000 1.381 284 L CB -1.524 40.524 42.059 -0.018 0.000 1.819 284 L HN 0.426 nan 8.230 nan 0.000 0.645 285 D N -0.036 120.359 120.400 -0.007 0.000 2.253 285 D HA 0.560 5.199 4.640 -0.002 0.000 0.249 285 D C 0.270 176.568 176.300 -0.005 0.000 1.049 285 D CA -0.346 53.649 54.000 -0.007 0.000 0.929 285 D CB 0.883 41.679 40.800 -0.006 0.000 1.176 285 D HN 0.154 nan 8.370 nan 0.000 0.437 286 L N 1.402 122.622 121.223 -0.005 0.000 2.360 286 L HA 0.176 4.514 4.340 -0.002 0.000 0.276 286 L C 1.400 178.269 176.870 -0.001 0.000 1.121 286 L CA -0.449 54.389 54.840 -0.003 0.000 0.845 286 L CB 0.172 42.228 42.059 -0.004 0.000 1.143 286 L HN 0.361 nan 8.230 nan 0.000 0.452 287 T N -0.594 113.961 114.554 0.001 0.000 2.813 287 T HA 0.122 4.470 4.350 -0.002 0.000 0.297 287 T C 1.182 175.883 174.700 0.001 0.000 1.036 287 T CA -0.479 61.622 62.100 0.002 0.000 1.044 287 T CB 1.053 69.923 68.868 0.003 0.000 0.993 287 T HN 0.641 nan 8.240 nan 0.000 0.535 288 R N 0.259 120.760 120.500 0.001 0.000 2.127 288 R HA -0.118 4.220 4.340 -0.002 0.000 0.238 288 R C 2.358 178.660 176.300 0.002 0.000 1.134 288 R CA 1.668 57.769 56.100 0.001 0.000 0.975 288 R CB -0.208 30.093 30.300 0.001 0.000 0.865 288 R HN 0.820 nan 8.270 nan 0.000 0.447 289 E N 0.209 120.411 120.200 0.003 0.000 2.031 289 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 289 E C 1.825 178.428 176.600 0.005 0.000 0.994 289 E CA 1.551 57.954 56.400 0.005 0.000 0.800 289 E CB -0.034 29.669 29.700 0.006 0.000 0.752 289 E HN 0.460 nan 8.360 nan 0.000 0.447 290 E N 0.565 120.768 120.200 0.005 0.000 2.204 290 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 290 E C 1.966 178.568 176.600 0.003 0.000 0.990 290 E CA 0.819 57.222 56.400 0.005 0.000 0.821 290 E CB 0.016 29.719 29.700 0.005 0.000 0.750 290 E HN 0.297 nan 8.360 nan 0.000 0.477 291 E N 0.128 120.329 120.200 0.002 0.000 2.046 291 E HA -0.160 4.189 4.350 -0.002 0.000 0.190 291 E C 2.464 179.065 176.600 0.001 0.000 0.982 291 E CA 1.283 57.683 56.400 0.000 0.000 0.800 291 E CB -0.164 29.536 29.700 -0.001 0.000 0.756 291 E HN 0.307 nan 8.360 nan 0.000 0.449 292 L N 0.848 122.072 121.223 0.002 0.000 2.179 292 L HA 0.013 4.351 4.340 -0.002 0.000 0.208 292 L C 2.350 179.222 176.870 0.004 0.000 1.096 292 L CA 2.056 56.898 54.840 0.003 0.000 0.779 292 L CB -1.269 40.792 42.059 0.003 0.000 0.922 292 L HN 0.228 nan 8.230 nan 0.000 0.443 293 S N -1.752 113.951 115.700 0.005 0.000 2.575 293 S HA 0.360 4.829 4.470 -0.002 0.000 0.215 293 S C 1.819 176.424 174.600 0.008 0.000 0.966 293 S CA 1.060 59.264 58.200 0.007 0.000 0.911 293 S CB -0.359 62.846 63.200 0.009 0.000 0.780 293 S HN 1.154 nan 8.310 nan 0.000 0.514 294 L N 0.375 121.602 121.223 0.005 0.000 2.298 294 L HA 0.695 5.034 4.340 -0.002 0.000 0.209 294 L C 3.024 179.895 176.870 0.002 0.000 1.084 294 L CA 1.164 56.007 54.840 0.004 0.000 0.816 294 L CB -1.834 40.225 42.059 0.000 0.000 0.967 294 L HN 0.601 nan 8.230 nan 0.000 0.460 295 L N -1.248 119.976 121.223 0.002 0.000 2.395 295 L HA 0.262 4.601 4.340 -0.002 0.000 0.218 295 L C 2.517 179.389 176.870 0.003 0.000 1.130 295 L CA 2.391 57.232 54.840 0.001 0.000 0.826 295 L CB -1.902 40.158 42.059 0.001 0.000 0.941 295 L HN 0.814 nan 8.230 nan 0.000 0.451 296 Q N -0.609 119.193 119.800 0.004 0.000 2.339 296 Q HA 0.145 4.484 4.340 -0.002 0.000 0.205 296 Q C 2.115 178.120 176.000 0.007 0.000 0.925 296 Q CA 1.875 57.682 55.803 0.006 0.000 0.898 296 Q CB -0.860 27.882 28.738 0.006 0.000 1.013 296 Q HN 0.955 nan 8.270 nan 0.000 0.504 297 E N -0.059 120.146 120.200 0.009 0.000 2.106 297 E HA 0.263 4.611 4.350 -0.002 0.000 0.192 297 E C 1.437 178.043 176.600 0.010 0.000 0.984 297 E CA 1.486 57.893 56.400 0.011 0.000 0.806 297 E CB -0.644 29.065 29.700 0.015 0.000 0.750 297 E HN 1.360 nan 8.360 nan 0.000 0.458 298 I N 0.378 120.952 120.570 0.006 0.000 2.448 298 I HA 0.818 4.987 4.170 -0.002 0.000 0.284 298 I C 0.568 176.687 176.117 0.003 0.000 1.135 298 I CA 0.331 61.633 61.300 0.004 0.000 1.207 298 I CB -0.616 37.384 38.000 0.000 0.000 1.548 298 I HN 0.757 nan 8.210 nan 0.000 0.543 299 R N 0.000 120.503 120.500 0.004 0.000 2.786 299 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 299 R CA 0.000 56.102 56.100 0.004 0.000 0.921 299 R CB 0.000 30.302 30.300 0.004 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535