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 3oy9_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 0.000 176.303 176.300 0.005 0.000 2.045 116 D CA 0.000 54.003 54.000 0.005 0.000 0.868 116 D CB 0.000 40.804 40.800 0.007 0.000 0.688 117 R N 1.469 121.972 120.500 0.005 0.000 2.441 117 R HA 0.738 5.077 4.340 -0.002 0.000 0.284 117 R C -2.099 174.206 176.300 0.008 0.000 1.070 117 R CA -1.156 54.947 56.100 0.005 0.000 1.047 117 R CB -0.376 29.926 30.300 0.003 0.000 1.016 117 R HN 0.014 nan 8.270 nan 0.000 0.477 118 P HA -0.067 nan 4.420 nan 0.000 0.268 118 P C -0.817 176.489 177.300 0.010 0.000 1.208 118 P CA -0.297 62.809 63.100 0.009 0.000 0.777 118 P CB 0.516 32.221 31.700 0.008 0.000 0.875 119 Q N 1.735 121.542 119.800 0.013 0.000 2.364 119 Q HA 0.125 4.464 4.340 -0.002 0.000 0.267 119 Q C -0.356 175.646 176.000 0.003 0.000 0.999 119 Q CA 0.232 56.045 55.803 0.017 0.000 0.886 119 Q CB 0.483 29.236 28.738 0.025 0.000 1.243 119 Q HN 0.233 nan 8.270 nan 0.000 0.415 120 K N 3.112 123.513 120.400 0.001 0.000 2.443 120 K HA 0.524 4.843 4.320 -0.002 0.000 0.251 120 K C -2.625 173.933 176.600 -0.071 0.000 0.972 120 K CA -2.231 54.036 56.287 -0.033 0.000 0.833 120 K CB 1.385 33.876 32.500 -0.014 0.000 1.317 120 K HN 0.419 nan 8.250 nan 0.000 0.441 121 P HA 0.140 nan 4.420 nan 0.000 0.267 121 P C -0.386 176.657 177.300 -0.429 0.000 1.200 121 P CA 0.216 63.055 63.100 -0.435 0.000 0.772 121 P CB 0.039 31.238 31.700 -0.835 0.000 0.855 122 F N -1.254 118.817 119.950 0.202 0.000 2.656 122 F HA -0.276 4.250 4.527 -0.002 0.000 0.381 122 F C 1.280 177.022 175.800 -0.097 0.000 0.603 122 F CA 0.452 58.459 58.000 0.012 0.000 1.335 122 F CB -1.942 37.022 39.000 -0.060 0.000 1.836 122 F HN 0.262 nan 8.300 nan 0.000 0.290 123 D N 0.834 121.300 120.400 0.109 0.000 2.144 123 D HA -0.046 4.593 4.640 -0.002 0.000 0.199 123 D C 0.926 177.238 176.300 0.020 0.000 0.984 123 D CA 1.831 55.862 54.000 0.051 0.000 0.834 123 D CB 0.096 40.929 40.800 0.054 0.000 0.955 123 D HN 0.434 nan 8.370 nan 0.000 0.465 124 K N -0.534 119.920 120.400 0.090 0.000 2.571 124 K HA 0.180 4.499 4.320 -0.002 0.000 0.252 124 K C -1.793 174.991 176.600 0.306 0.000 0.956 124 K CA -0.518 55.794 56.287 0.041 0.000 0.822 124 K CB 1.010 33.492 32.500 -0.029 0.000 1.286 124 K HN -0.319 nan 8.250 nan 0.000 0.439 125 F N 3.705 123.614 119.950 -0.068 0.000 2.436 125 F HA 0.497 5.023 4.527 -0.002 0.000 0.340 125 F C -0.369 175.359 175.800 -0.119 0.000 1.113 125 F CA -1.108 56.919 58.000 0.044 0.000 1.022 125 F CB 0.935 39.980 39.000 0.075 0.000 1.128 125 F HN 0.329 nan 8.300 nan 0.000 0.466 126 F N 4.597 124.676 119.950 0.215 0.000 2.411 126 F HA 0.547 5.072 4.527 -0.002 0.000 0.352 126 F C 0.329 176.156 175.800 0.045 0.000 1.123 126 F CA -0.817 57.252 58.000 0.115 0.000 1.044 126 F CB 1.177 40.210 39.000 0.054 0.000 1.135 126 F HN 0.276 nan 8.300 nan 0.000 0.461 127 I N -0.148 120.466 120.570 0.073 0.000 2.646 127 I HA 0.868 5.037 4.170 -0.002 0.000 0.299 127 I C -1.461 174.565 176.117 -0.152 0.000 1.036 127 I CA -0.567 60.672 61.300 -0.102 0.000 1.074 127 I CB 2.316 40.140 38.000 -0.293 0.000 1.258 127 I HN 0.405 nan 8.210 nan 0.000 0.430 128 D N 2.153 122.499 120.400 -0.090 0.000 2.653 128 D HA 0.434 5.073 4.640 -0.002 0.000 0.258 128 D C -1.937 174.388 176.300 0.042 0.000 1.252 128 D CA -0.313 53.739 54.000 0.086 0.000 0.777 128 D CB 1.738 42.622 40.800 0.140 0.000 1.339 128 D HN 0.540 nan 8.370 nan 0.000 0.422 129 Y N 0.539 121.019 120.300 0.300 0.000 2.361 129 Y HA 0.622 5.171 4.550 -0.001 0.000 0.332 129 Y C 0.081 176.090 175.900 0.181 0.000 1.101 129 Y CA -0.531 57.708 58.100 0.231 0.000 1.137 129 Y CB 1.423 39.990 38.460 0.178 0.000 1.207 129 Y HN 0.192 nan 8.280 nan 0.000 0.463 130 I N 2.356 123.132 120.570 0.344 0.000 2.465 130 I HA 0.719 4.888 4.170 -0.002 0.000 0.291 130 I C 0.172 176.385 176.117 0.159 0.000 1.014 130 I CA -0.172 61.233 61.300 0.175 0.000 1.093 130 I CB 1.695 39.716 38.000 0.036 0.000 1.267 130 I HN 0.814 nan 8.210 nan 0.000 0.431 131 G N 6.602 115.414 108.800 0.019 0.000 2.359 131 G HA2 0.048 4.006 3.960 -0.002 0.000 0.303 131 G HA3 0.048 4.006 3.960 -0.002 0.000 0.303 131 G C -3.178 171.573 174.900 -0.248 0.000 1.293 131 G CA -1.002 43.921 45.100 -0.295 0.000 0.964 131 G HN 0.405 nan 8.290 nan 0.000 0.531 132 P HA 0.534 nan 4.420 nan 0.000 0.271 132 P C -0.135 176.921 177.300 -0.407 0.000 1.218 132 P CA -0.099 62.503 63.100 -0.831 0.000 0.780 132 P CB 0.879 32.313 31.700 -0.443 0.000 0.901 133 L N 2.725 123.745 121.223 -0.338 0.000 2.298 133 L HA 0.537 4.876 4.340 -0.002 0.000 0.268 133 L C -2.178 174.716 176.870 0.039 0.000 1.010 133 L CA -2.699 52.037 54.840 -0.174 0.000 0.812 133 L CB 0.998 42.839 42.059 -0.362 0.000 1.331 133 L HN 0.183 nan 8.230 nan 0.000 0.450 134 P HA 0.157 nan 4.420 nan 0.000 0.269 134 P C -2.549 174.959 177.300 0.347 0.000 1.209 134 P CA -1.040 62.178 63.100 0.197 0.000 0.776 134 P CB -0.244 31.571 31.700 0.192 0.000 0.876 135 P HA 0.033 nan 4.420 nan 0.000 0.264 135 P C -0.347 176.994 177.300 0.068 0.000 1.193 135 P CA 0.663 63.852 63.100 0.149 0.000 0.763 135 P CB 0.351 32.087 31.700 0.060 0.000 0.810 136 S N 2.929 118.570 115.700 -0.099 0.000 2.789 136 S HA 0.151 4.620 4.470 -0.002 0.000 0.286 136 S C -0.172 174.262 174.600 -0.276 0.000 1.153 136 S CA -0.352 57.615 58.200 -0.388 0.000 1.084 136 S CB -0.134 62.332 63.200 -1.224 0.000 1.036 136 S HN 0.477 nan 8.310 nan 0.000 0.484 137 Q N 2.685 122.358 119.800 -0.212 0.000 2.437 137 Q HA -0.263 4.076 4.340 -0.002 0.000 0.274 137 Q C 0.954 176.845 176.000 -0.181 0.000 1.165 137 Q CA 1.013 56.682 55.803 -0.223 0.000 0.925 137 Q CB -1.814 26.667 28.738 -0.428 0.000 1.327 137 Q HN 1.520 nan 8.270 nan 0.000 0.505 138 G N -2.041 106.661 108.800 -0.164 0.000 2.194 138 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.236 138 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.236 138 G C -0.272 174.448 174.900 -0.300 0.000 0.987 138 G CA 0.186 45.136 45.100 -0.250 0.000 0.635 138 G HN 0.352 nan 8.290 nan 0.000 0.520 139 Y N -0.578 119.706 120.300 -0.026 0.000 2.387 139 Y HA 0.719 5.269 4.550 -0.001 0.000 0.330 139 Y C 1.426 177.518 175.900 0.320 0.000 1.133 139 Y CA -0.648 57.539 58.100 0.146 0.000 1.152 139 Y CB 1.419 39.983 38.460 0.173 0.000 1.215 139 Y HN -0.025 nan 8.280 nan 0.000 0.466 140 L N 1.153 122.727 121.223 0.585 0.000 2.948 140 L HA 0.286 4.625 4.340 -0.002 0.000 0.259 140 L C -0.938 176.045 176.870 0.188 0.000 1.136 140 L CA 0.017 55.102 54.840 0.409 0.000 0.959 140 L CB 0.545 42.740 42.059 0.226 0.000 1.370 140 L HN 0.589 nan 8.230 nan 0.000 0.552 141 Y N -1.113 119.436 120.300 0.415 0.000 2.634 141 Y HA 0.599 5.147 4.550 -0.002 0.000 0.340 141 Y C -0.406 175.700 175.900 0.343 0.000 1.058 141 Y CA -1.045 57.223 58.100 0.281 0.000 1.081 141 Y CB 2.292 40.892 38.460 0.232 0.000 1.295 141 Y HN -0.487 nan 8.280 nan 0.000 0.487 142 V N 2.788 122.958 119.914 0.427 0.000 2.482 142 V HA 0.282 4.401 4.120 -0.002 0.000 0.295 142 V C -0.994 175.263 176.094 0.271 0.000 1.026 142 V CA -0.705 61.774 62.300 0.298 0.000 0.856 142 V CB 1.636 33.503 31.823 0.075 0.000 1.001 142 V HN 0.510 nan 8.190 nan 0.000 0.424 143 L N 6.697 128.034 121.223 0.191 0.000 2.349 143 L HA 0.596 4.935 4.340 -0.002 0.000 0.275 143 L C -0.338 176.538 176.870 0.011 0.000 1.115 143 L CA 0.560 55.320 54.840 -0.134 0.000 0.820 143 L CB 1.346 43.325 42.059 -0.133 0.000 1.135 143 L HN 0.456 nan 8.230 nan 0.000 0.445 144 V N 5.874 125.765 119.914 -0.039 0.000 2.448 144 V HA 0.558 4.676 4.120 -0.002 0.000 0.295 144 V C -0.597 175.526 176.094 0.049 0.000 1.025 144 V CA -0.634 61.675 62.300 0.015 0.000 0.859 144 V CB 1.841 33.667 31.823 0.004 0.000 0.988 144 V HN 0.547 nan 8.190 nan 0.000 0.431 145 V N 5.351 125.335 119.914 0.116 0.000 2.531 145 V HA 0.607 4.725 4.120 -0.002 0.000 0.301 145 V C -0.541 175.660 176.094 0.178 0.000 1.034 145 V CA -0.606 61.787 62.300 0.156 0.000 0.865 145 V CB 2.044 33.982 31.823 0.191 0.000 0.995 145 V HN 0.573 nan 8.190 nan 0.000 0.424 146 V N 3.162 123.167 119.914 0.151 0.000 2.577 146 V HA 0.363 4.482 4.120 -0.002 0.000 0.303 146 V C -0.544 175.673 176.094 0.206 0.000 1.042 146 V CA -0.620 61.755 62.300 0.125 0.000 0.872 146 V CB 2.102 33.962 31.823 0.062 0.000 0.998 146 V HN 1.009 nan 8.190 nan 0.000 0.423 147 D N 3.535 124.039 120.400 0.174 0.000 2.351 147 D HA 0.371 5.010 4.640 -0.002 0.000 0.251 147 D C 1.316 177.781 176.300 0.275 0.000 1.137 147 D CA 0.744 54.919 54.000 0.291 0.000 0.879 147 D CB 1.916 42.893 40.800 0.294 0.000 1.181 147 D HN 0.566 nan 8.370 nan 0.000 0.448 148 G N 3.511 112.552 108.800 0.401 0.000 2.404 148 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.215 148 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.215 148 G C 1.284 176.271 174.900 0.145 0.000 1.174 148 G CA 0.398 45.703 45.100 0.341 0.000 0.780 148 G HN 0.536 nan 8.290 nan 0.000 0.537 149 M N 1.782 121.455 119.600 0.121 0.000 2.156 149 M HA -0.048 4.431 4.480 -0.002 0.000 0.264 149 M C 2.588 178.892 176.300 0.008 0.000 1.067 149 M CA 2.300 57.626 55.300 0.043 0.000 1.131 149 M CB -0.895 31.712 32.600 0.012 0.000 1.368 149 M HN 0.374 nan 8.290 nan 0.000 0.416 150 T N -3.480 111.074 114.554 -0.000 0.000 3.051 150 T HA 0.281 4.630 4.350 -0.002 0.000 0.255 150 T C 1.473 176.170 174.700 -0.005 0.000 1.085 150 T CA 0.953 63.041 62.100 -0.020 0.000 1.109 150 T CB -0.212 68.616 68.868 -0.068 0.000 0.921 150 T HN 0.607 nan 8.240 nan 0.000 0.488 151 G N 1.046 109.845 108.800 -0.002 0.000 2.162 151 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.260 151 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.260 151 G C -0.084 174.760 174.900 -0.094 0.000 0.976 151 G CA 0.034 45.103 45.100 -0.051 0.000 0.655 151 G HN 0.647 nan 8.290 nan 0.000 0.533 152 F N 2.317 122.118 119.950 -0.249 0.000 2.529 152 F HA 0.489 5.015 4.527 -0.002 0.000 0.365 152 F C 0.871 176.350 175.800 -0.536 0.000 1.102 152 F CA 1.023 58.751 58.000 -0.453 0.000 1.271 152 F CB 0.874 39.496 39.000 -0.630 0.000 1.120 152 F HN 0.023 nan 8.300 nan 0.000 0.579 153 T N 5.920 119.982 114.554 -0.821 0.000 2.823 153 T HA 0.289 4.638 4.350 -0.002 0.000 0.279 153 T C -0.955 173.381 174.700 -0.608 0.000 0.998 153 T CA -0.424 61.376 62.100 -0.501 0.000 0.994 153 T CB 0.790 69.419 68.868 -0.397 0.000 0.960 153 T HN 0.442 nan 8.240 nan 0.000 0.448 154 W N 3.117 124.344 121.300 -0.121 0.000 2.666 154 W HA 0.627 5.286 4.660 -0.002 0.000 0.334 154 W C -1.028 175.303 176.519 -0.314 0.000 1.051 154 W CA -0.911 56.318 57.345 -0.193 0.000 1.224 154 W CB 1.422 30.830 29.460 -0.086 0.000 1.405 154 W HN 0.323 nan 8.180 nan 0.000 0.513 155 L N 2.752 123.810 121.223 -0.275 0.000 2.365 155 L HA 0.514 4.853 4.340 -0.002 0.000 0.273 155 L C -1.407 175.145 176.870 -0.530 0.000 1.000 155 L CA -1.090 53.587 54.840 -0.270 0.000 0.819 155 L CB 1.588 43.553 42.059 -0.156 0.000 1.284 155 L HN 0.250 nan 8.230 nan 0.000 0.418 156 Y N 2.548 122.906 120.300 0.097 0.000 2.346 156 Y HA 0.392 4.941 4.550 -0.002 0.000 0.332 156 Y C -2.309 173.682 175.900 0.152 0.000 0.985 156 Y CA -2.548 55.610 58.100 0.097 0.000 1.112 156 Y CB 1.820 40.340 38.460 0.100 0.000 1.170 156 Y HN 0.340 nan 8.280 nan 0.000 0.447 157 P HA 0.165 nan 4.420 nan 0.000 0.276 157 P C -0.313 177.250 177.300 0.439 0.000 1.230 157 P CA 0.006 63.285 63.100 0.300 0.000 0.776 157 P CB 1.562 33.199 31.700 -0.104 0.000 0.888 158 T N -0.930 114.010 114.554 0.644 0.000 2.865 158 T HA 0.413 4.762 4.350 -0.002 0.000 0.294 158 T C 0.647 175.700 174.700 0.588 0.000 1.119 158 T CA -0.814 61.649 62.100 0.605 0.000 1.007 158 T CB 1.899 71.038 68.868 0.451 0.000 1.225 158 T HN 0.210 nan 8.240 nan 0.000 0.515 159 K N -0.151 120.440 120.400 0.318 0.000 2.361 159 K HA 0.573 4.892 4.320 -0.002 0.000 0.194 159 K C 0.460 177.149 176.600 0.148 0.000 1.032 159 K CA 0.081 56.482 56.287 0.190 0.000 1.048 159 K CB 0.711 33.212 32.500 0.001 0.000 0.842 159 K HN 0.778 nan 8.250 nan 0.000 0.526 160 A N 1.517 124.310 122.820 -0.045 0.000 2.605 160 A HA 0.375 4.694 4.320 -0.002 0.000 0.294 160 A C -2.825 174.253 177.584 -0.842 0.000 1.062 160 A CA -1.100 50.679 52.037 -0.431 0.000 0.682 160 A CB 1.207 20.054 19.000 -0.254 0.000 1.278 160 A HN -0.168 nan 8.150 nan 0.000 0.410 161 P HA 0.204 nan 4.420 nan 0.000 0.212 161 P C -0.146 176.617 177.300 -0.896 0.000 1.816 161 P CA 0.183 62.321 63.100 -1.603 0.000 0.944 161 P CB -0.312 30.517 31.700 -1.451 0.000 1.896 162 S N -1.394 113.971 115.700 -0.559 0.000 2.718 162 S HA 0.378 4.847 4.470 -0.002 0.000 0.300 162 S C 1.345 175.818 174.600 -0.211 0.000 1.117 162 S CA -0.384 57.623 58.200 -0.321 0.000 1.002 162 S CB 0.524 63.595 63.200 -0.215 0.000 1.092 162 S HN 0.015 nan 8.310 nan 0.000 0.542 163 T N 1.965 116.423 114.554 -0.160 0.000 2.684 163 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 163 T C 2.244 176.919 174.700 -0.042 0.000 1.036 163 T CA 2.072 64.121 62.100 -0.086 0.000 1.148 163 T CB -0.733 68.131 68.868 -0.007 0.000 0.863 163 T HN 0.852 nan 8.240 nan 0.000 0.436 164 S N 1.814 117.491 115.700 -0.040 0.000 2.383 164 S HA 0.004 4.473 4.470 -0.002 0.000 0.227 164 S C 2.411 177.002 174.600 -0.015 0.000 1.026 164 S CA 1.099 59.286 58.200 -0.021 0.000 0.981 164 S CB -0.545 62.647 63.200 -0.013 0.000 0.818 164 S HN 0.480 nan 8.310 nan 0.000 0.472 165 A N 1.173 123.987 122.820 -0.011 0.000 1.972 165 A HA 0.018 4.337 4.320 -0.002 0.000 0.219 165 A C 2.385 180.018 177.584 0.082 0.000 1.169 165 A CA 1.984 54.051 52.037 0.051 0.000 0.635 165 A CB -1.521 17.512 19.000 0.055 0.000 0.810 165 A HN 0.610 nan 8.150 nan 0.000 0.446 166 T N -0.512 114.081 114.554 0.065 0.000 2.701 166 T HA -0.096 4.253 4.350 -0.002 0.000 0.263 166 T C 1.907 176.521 174.700 -0.143 0.000 1.040 166 T CA 1.512 63.628 62.100 0.026 0.000 1.147 166 T CB -0.417 68.439 68.868 -0.021 0.000 0.865 166 T HN 0.137 nan 8.240 nan 0.000 0.426 167 V N 1.970 121.761 119.914 -0.204 0.000 2.287 167 V HA -0.228 3.890 4.120 -0.002 0.000 0.248 167 V C 2.520 178.497 176.094 -0.194 0.000 1.053 167 V CA 2.085 64.137 62.300 -0.413 0.000 1.027 167 V CB -0.600 31.028 31.823 -0.325 0.000 0.646 167 V HN 0.496 nan 8.190 nan 0.000 0.447 168 K N 0.252 120.605 120.400 -0.078 0.000 2.044 168 K HA -0.212 4.107 4.320 -0.002 0.000 0.210 168 K C 2.197 178.753 176.600 -0.072 0.000 1.049 168 K CA 2.289 58.562 56.287 -0.024 0.000 0.927 168 K CB -0.336 32.179 32.500 0.024 0.000 0.713 168 K HN 0.464 nan 8.250 nan 0.000 0.443 169 S N 1.103 116.732 115.700 -0.118 0.000 2.355 169 S HA -0.038 4.431 4.470 -0.002 0.000 0.222 169 S C 1.865 176.194 174.600 -0.452 0.000 1.031 169 S CA 1.211 59.219 58.200 -0.321 0.000 0.993 169 S CB -0.259 62.806 63.200 -0.225 0.000 0.859 169 S HN 0.272 nan 8.310 nan 0.000 0.453 170 L N 1.767 122.831 121.223 -0.265 0.000 2.275 170 L HA -0.083 4.255 4.340 -0.002 0.000 0.215 170 L C 2.036 178.941 176.870 0.058 0.000 1.119 170 L CA 0.639 55.400 54.840 -0.133 0.000 0.790 170 L CB -0.666 41.303 42.059 -0.150 0.000 0.919 170 L HN 0.267 nan 8.230 nan 0.000 0.443 171 N N -0.183 118.553 118.700 0.060 0.000 2.166 171 N HA -0.134 4.605 4.740 -0.002 0.000 0.186 171 N C 1.878 177.406 175.510 0.029 0.000 1.019 171 N CA 1.111 54.246 53.050 0.142 0.000 0.856 171 N CB -0.299 38.268 38.487 0.134 0.000 0.993 171 N HN 0.090 nan 8.380 nan 0.000 0.426 172 V N 1.236 121.103 119.914 -0.077 0.000 2.237 172 V HA -0.188 3.931 4.120 -0.002 0.000 0.245 172 V C 2.379 178.437 176.094 -0.059 0.000 1.046 172 V CA 1.198 63.455 62.300 -0.073 0.000 1.007 172 V CB -0.729 31.025 31.823 -0.115 0.000 0.638 172 V HN 0.203 nan 8.190 nan 0.000 0.445 173 L N 1.251 122.381 121.223 -0.156 0.000 2.079 173 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 173 L C 2.469 179.299 176.870 -0.067 0.000 1.081 173 L CA 2.800 57.572 54.840 -0.113 0.000 0.752 173 L CB -1.054 40.913 42.059 -0.154 0.000 0.896 173 L HN 0.636 nan 8.230 nan 0.000 0.433 174 T N -4.976 109.578 114.554 -0.001 0.000 3.148 174 T HA 0.058 4.407 4.350 -0.002 0.000 0.253 174 T C 1.589 176.261 174.700 -0.046 0.000 1.134 174 T CA 0.761 62.854 62.100 -0.011 0.000 1.051 174 T CB -0.349 68.548 68.868 0.049 0.000 0.959 174 T HN 0.270 nan 8.240 nan 0.000 0.525 175 S N 0.479 116.165 115.700 -0.024 0.000 2.528 175 S HA 0.347 4.816 4.470 -0.002 0.000 0.219 175 S C 1.498 176.084 174.600 -0.024 0.000 0.985 175 S CA -0.021 58.166 58.200 -0.022 0.000 0.914 175 S CB -0.189 63.015 63.200 0.007 0.000 0.776 175 S HN 0.528 nan 8.310 nan 0.000 0.526 176 I N 0.582 121.134 120.570 -0.030 0.000 2.947 176 I HA 0.306 4.475 4.170 -0.002 0.000 0.263 176 I C 0.698 176.757 176.117 -0.097 0.000 1.130 176 I CA 0.251 61.542 61.300 -0.015 0.000 1.448 176 I CB 0.283 38.316 38.000 0.055 0.000 1.222 176 I HN 0.164 nan 8.210 nan 0.000 0.453 177 A N 0.873 123.596 122.820 -0.161 0.000 2.566 177 A HA 0.701 5.020 4.320 -0.002 0.000 0.297 177 A C -1.210 176.181 177.584 -0.321 0.000 1.059 177 A CA -0.386 51.437 52.037 -0.357 0.000 0.691 177 A CB 1.052 19.754 19.000 -0.497 0.000 1.282 177 A HN 0.077 nan 8.150 nan 0.000 0.401 178 I N 3.432 123.743 120.570 -0.430 0.000 2.378 178 I HA 0.430 4.599 4.170 -0.002 0.000 0.291 178 I C -2.083 173.739 176.117 -0.491 0.000 0.992 178 I CA -2.026 59.046 61.300 -0.380 0.000 1.154 178 I CB 2.223 40.041 38.000 -0.303 0.000 1.315 178 I HN 0.474 nan 8.210 nan 0.000 0.448 179 P HA 0.269 nan 4.420 nan 0.000 0.281 179 P C -0.280 176.804 177.300 -0.360 0.000 1.249 179 P CA -0.561 62.106 63.100 -0.722 0.000 0.810 179 P CB 1.560 32.543 31.700 -1.194 0.000 1.008 180 K N 0.163 120.427 120.400 -0.226 0.000 2.103 180 K HA 0.082 4.400 4.320 -0.002 0.000 0.204 180 K C 0.399 176.934 176.600 -0.109 0.000 1.052 180 K CA 1.000 57.206 56.287 -0.136 0.000 0.945 180 K CB 0.019 32.475 32.500 -0.074 0.000 0.722 180 K HN 0.259 nan 8.250 nan 0.000 0.443 181 V N 1.632 121.472 119.914 -0.124 0.000 2.709 181 V HA 0.336 4.455 4.120 -0.002 0.000 0.308 181 V C -0.656 175.340 176.094 -0.164 0.000 1.062 181 V CA -0.818 61.421 62.300 -0.102 0.000 0.901 181 V CB 2.130 33.930 31.823 -0.038 0.000 1.003 181 V HN 0.068 nan 8.190 nan 0.000 0.425 182 I N 3.344 123.806 120.570 -0.180 0.000 2.377 182 I HA 0.435 4.604 4.170 -0.002 0.000 0.293 182 I C -0.461 175.486 176.117 -0.283 0.000 0.987 182 I CA -0.450 60.758 61.300 -0.154 0.000 1.185 182 I CB 1.401 39.384 38.000 -0.029 0.000 1.341 182 I HN 0.736 nan 8.210 nan 0.000 0.455 183 H N 5.303 124.112 119.070 -0.434 0.000 2.457 183 H HA 0.679 5.234 4.556 -0.002 0.000 0.335 183 H C -0.659 174.492 175.328 -0.294 0.000 1.115 183 H CA -0.244 55.534 56.048 -0.450 0.000 1.219 183 H CB 1.229 30.581 29.762 -0.683 0.000 1.471 183 H HN 0.647 nan 8.280 nan 0.000 0.491 184 S N 2.636 117.999 115.700 -0.561 0.000 2.625 184 S HA 0.278 4.746 4.470 -0.002 0.000 0.271 184 S C -0.977 173.601 174.600 -0.036 0.000 1.161 184 S CA -0.955 57.121 58.200 -0.207 0.000 0.820 184 S CB 1.335 64.275 63.200 -0.433 0.000 1.137 184 S HN 0.772 nan 8.310 nan 0.000 0.470 185 D N 0.293 120.819 120.400 0.211 0.000 2.356 185 D HA 0.147 4.786 4.640 -0.002 0.000 0.258 185 D C 0.177 176.680 176.300 0.338 0.000 1.279 185 D CA -0.305 53.841 54.000 0.243 0.000 1.016 185 D CB -0.025 40.900 40.800 0.209 0.000 1.107 185 D HN 0.625 nan 8.370 nan 0.000 0.544 186 Q N -0.687 119.205 119.800 0.154 0.000 2.286 186 Q HA 0.266 4.605 4.340 -0.002 0.000 0.281 186 Q C 0.447 176.425 176.000 -0.036 0.000 0.897 186 Q CA -0.420 55.397 55.803 0.023 0.000 1.023 186 Q CB 0.562 29.224 28.738 -0.126 0.000 1.151 186 Q HN 0.561 nan 8.270 nan 0.000 0.445 187 G N 0.313 109.128 108.800 0.026 0.000 2.464 187 G HA2 0.084 4.043 3.960 -0.002 0.000 0.231 187 G HA3 0.084 4.043 3.960 -0.002 0.000 0.231 187 G C 1.013 175.734 174.900 -0.298 0.000 1.267 187 G CA 0.329 45.316 45.100 -0.187 0.000 0.863 187 G HN 0.371 nan 8.290 nan 0.000 0.559 188 A N 2.439 125.081 122.820 -0.297 0.000 1.883 188 A HA 0.053 4.372 4.320 -0.002 0.000 0.217 188 A C 2.869 180.266 177.584 -0.311 0.000 1.186 188 A CA 2.734 54.620 52.037 -0.252 0.000 0.624 188 A CB -0.957 17.914 19.000 -0.215 0.000 0.822 188 A HN 1.613 nan 8.150 nan 0.000 0.444 189 A N -1.106 121.409 122.820 -0.509 0.000 1.958 189 A HA -0.094 4.225 4.320 -0.002 0.000 0.221 189 A C 1.724 179.023 177.584 -0.475 0.000 1.178 189 A CA 1.930 53.637 52.037 -0.550 0.000 0.642 189 A CB -0.747 17.834 19.000 -0.699 0.000 0.816 189 A HN 0.569 nan 8.150 nan 0.000 0.453 190 F N -0.399 119.450 119.950 -0.169 0.000 2.746 190 F HA 0.115 4.641 4.527 -0.002 0.000 0.297 190 F C 2.212 178.148 175.800 0.226 0.000 1.113 190 F CA 1.004 58.925 58.000 -0.132 0.000 1.367 190 F CB -0.785 38.221 39.000 0.012 0.000 1.111 190 F HN 0.252 nan 8.300 nan 0.000 0.590 191 T N -3.139 111.491 114.554 0.126 0.000 3.023 191 T HA 0.123 4.472 4.350 -0.002 0.000 0.253 191 T C 0.920 175.639 174.700 0.032 0.000 1.038 191 T CA 0.178 62.261 62.100 -0.030 0.000 0.962 191 T CB -0.651 68.049 68.868 -0.280 0.000 1.018 191 T HN 0.118 nan 8.240 nan 0.000 0.521 192 S N 2.143 117.887 115.700 0.073 0.000 2.566 192 S HA 0.147 4.615 4.470 -0.002 0.000 0.280 192 S C 1.599 176.280 174.600 0.135 0.000 1.343 192 S CA -0.026 58.217 58.200 0.072 0.000 1.036 192 S CB 1.025 64.260 63.200 0.058 0.000 0.866 192 S HN 0.485 nan 8.310 nan 0.000 0.526 193 S N 1.575 117.329 115.700 0.090 0.000 2.453 193 S HA -0.089 4.380 4.470 -0.002 0.000 0.231 193 S C 1.631 176.304 174.600 0.122 0.000 1.005 193 S CA 0.960 59.219 58.200 0.098 0.000 0.949 193 S CB -1.285 61.951 63.200 0.059 0.000 0.774 193 S HN 0.805 nan 8.310 nan 0.000 0.510 194 T N 1.945 116.576 114.554 0.128 0.000 2.652 194 T HA -0.044 4.305 4.350 -0.002 0.000 0.267 194 T C 1.253 176.092 174.700 0.232 0.000 1.039 194 T CA 1.553 63.743 62.100 0.150 0.000 1.153 194 T CB -0.648 68.294 68.868 0.123 0.000 0.863 194 T HN 0.451 nan 8.240 nan 0.000 0.428 195 F N 2.043 122.063 119.950 0.117 0.000 2.171 195 F HA 0.005 4.531 4.527 -0.002 0.000 0.300 195 F C 2.410 178.366 175.800 0.260 0.000 1.090 195 F CA 0.703 58.806 58.000 0.172 0.000 1.293 195 F CB -0.637 38.454 39.000 0.152 0.000 1.013 195 F HN 0.141 nan 8.300 nan 0.000 0.486 196 A N 0.221 123.166 122.820 0.208 0.000 1.898 196 A HA -0.124 4.194 4.320 -0.002 0.000 0.216 196 A C 2.172 179.782 177.584 0.043 0.000 1.181 196 A CA 2.136 54.237 52.037 0.107 0.000 0.620 196 A CB -1.522 17.564 19.000 0.144 0.000 0.819 196 A HN 0.450 nan 8.150 nan 0.000 0.442 197 E N -1.382 118.864 120.200 0.077 0.000 2.051 197 E HA -0.294 4.055 4.350 -0.002 0.000 0.192 197 E C 1.840 178.459 176.600 0.030 0.000 0.991 197 E CA 1.572 58.001 56.400 0.048 0.000 0.799 197 E CB -1.341 28.399 29.700 0.066 0.000 0.748 197 E HN 0.865 nan 8.360 nan 0.000 0.449 198 W N 0.964 122.187 121.300 -0.129 0.000 2.304 198 W HA -0.175 4.484 4.660 -0.001 0.000 0.315 198 W C 2.655 179.024 176.519 -0.250 0.000 1.233 198 W CA 3.026 60.264 57.345 -0.179 0.000 1.261 198 W CB -0.236 29.105 29.460 -0.199 0.000 1.150 198 W HN 0.391 nan 8.180 nan 0.000 0.494 199 A N -0.044 122.662 122.820 -0.189 0.000 1.929 199 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 199 A C 2.036 179.428 177.584 -0.320 0.000 1.176 199 A CA 1.734 53.546 52.037 -0.374 0.000 0.628 199 A CB -0.906 17.947 19.000 -0.244 0.000 0.816 199 A HN 0.371 nan 8.150 nan 0.000 0.444 200 K N -0.106 120.178 120.400 -0.193 0.000 2.097 200 K HA -0.193 4.126 4.320 -0.002 0.000 0.206 200 K C 1.834 178.324 176.600 -0.184 0.000 1.049 200 K CA 1.702 57.905 56.287 -0.141 0.000 0.933 200 K CB -0.168 32.288 32.500 -0.073 0.000 0.717 200 K HN 0.600 nan 8.250 nan 0.000 0.442 201 E N -0.192 119.869 120.200 -0.231 0.000 2.153 201 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 201 E C 1.427 177.841 176.600 -0.309 0.000 0.988 201 E CA 1.050 57.302 56.400 -0.245 0.000 0.811 201 E CB 0.180 29.724 29.700 -0.259 0.000 0.746 201 E HN 0.203 nan 8.360 nan 0.000 0.466 202 R N -1.145 119.095 120.500 -0.433 0.000 2.393 202 R HA 0.150 4.488 4.340 -0.002 0.000 0.244 202 R C 0.807 176.919 176.300 -0.313 0.000 0.920 202 R CA 0.456 56.300 56.100 -0.427 0.000 1.076 202 R CB 0.977 30.887 30.300 -0.651 0.000 1.119 202 R HN 0.168 nan 8.270 nan 0.000 0.524 203 G N 1.569 110.222 108.800 -0.246 0.000 2.179 203 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.257 203 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.257 203 G C 0.123 174.922 174.900 -0.169 0.000 1.010 203 G CA 0.033 45.028 45.100 -0.175 0.000 0.736 203 G HN 0.294 nan 8.290 nan 0.000 0.513 204 I N 1.034 121.472 120.570 -0.220 0.000 2.337 204 I HA 0.235 4.404 4.170 -0.002 0.000 0.291 204 I C 0.851 176.902 176.117 -0.110 0.000 1.046 204 I CA -0.971 60.217 61.300 -0.187 0.000 1.324 204 I CB 0.664 38.512 38.000 -0.253 0.000 1.409 204 I HN 0.262 nan 8.210 nan 0.000 0.494 205 H N 7.312 126.294 119.070 -0.147 0.000 2.722 205 H HA 0.367 4.922 4.556 -0.002 0.000 0.328 205 H C -0.828 174.411 175.328 -0.149 0.000 1.067 205 H CA -0.031 55.943 56.048 -0.123 0.000 1.447 205 H CB 0.689 30.390 29.762 -0.101 0.000 1.469 205 H HN 0.456 nan 8.280 nan 0.000 0.544 206 L N 4.549 125.345 121.223 -0.712 0.000 2.357 206 L HA 0.353 4.692 4.340 -0.002 0.000 0.273 206 L C 0.157 176.390 176.870 -1.062 0.000 1.080 206 L CA -0.365 54.035 54.840 -0.734 0.000 0.803 206 L CB 1.200 42.992 42.059 -0.446 0.000 1.174 206 L HN 0.734 nan 8.230 nan 0.000 0.443 207 E N 2.293 121.894 120.200 -0.999 0.000 2.278 207 E HA 0.426 4.775 4.350 -0.002 0.000 0.272 207 E C -1.864 174.157 176.600 -0.965 0.000 0.890 207 E CA -0.554 55.407 56.400 -0.732 0.000 0.770 207 E CB 1.521 31.032 29.700 -0.315 0.000 1.212 207 E HN 0.270 nan 8.360 nan 0.000 0.415 208 F N 1.829 121.644 119.950 -0.226 0.000 2.469 208 F HA 0.323 4.849 4.527 -0.002 0.000 0.332 208 F C 0.738 176.440 175.800 -0.163 0.000 1.103 208 F CA -0.777 57.078 58.000 -0.242 0.000 0.979 208 F CB 1.926 40.871 39.000 -0.092 0.000 1.137 208 F HN 0.323 nan 8.300 nan 0.000 0.463 209 S N 0.133 115.839 115.700 0.011 0.000 2.585 209 S HA 0.352 4.821 4.470 -0.002 0.000 0.273 209 S C 0.138 174.826 174.600 0.147 0.000 1.339 209 S CA -0.754 57.551 58.200 0.175 0.000 1.028 209 S CB 0.677 64.040 63.200 0.271 0.000 0.906 209 S HN 0.759 nan 8.310 nan 0.000 0.528 210 T N -0.084 114.550 114.554 0.134 0.000 2.926 210 T HA 0.374 4.723 4.350 -0.002 0.000 0.307 210 T C -2.751 171.984 174.700 0.059 0.000 1.059 210 T CA -1.474 60.683 62.100 0.095 0.000 1.122 210 T CB -0.370 68.559 68.868 0.102 0.000 0.972 210 T HN 0.488 nan 8.240 nan 0.000 0.545 211 P HA 0.090 nan 4.420 nan 0.000 0.265 211 P C -0.127 177.126 177.300 -0.078 0.000 1.193 211 P CA 0.119 63.100 63.100 -0.199 0.000 0.765 211 P CB -0.213 31.306 31.700 -0.301 0.000 0.823 212 Y N -1.417 118.919 120.300 0.060 0.000 4.784 212 Y HA -0.339 4.210 4.550 -0.002 0.000 0.278 212 Y C 1.301 177.237 175.900 0.061 0.000 0.980 212 Y CA 1.952 60.085 58.100 0.054 0.000 1.845 212 Y CB -3.047 35.436 38.460 0.039 0.000 1.177 212 Y HN 0.683 nan 8.280 nan 0.000 0.460 213 H N -0.610 118.563 119.070 0.173 0.000 2.486 213 H HA 0.680 5.235 4.556 -0.002 0.000 0.239 213 H C -2.723 172.685 175.328 0.134 0.000 1.480 213 H CA -2.172 53.960 56.048 0.140 0.000 1.324 213 H CB 0.014 29.853 29.762 0.129 0.000 1.486 213 H HN 0.046 nan 8.280 nan 0.000 0.544 214 P HA 0.191 nan 4.420 nan 0.000 0.265 214 P C -0.436 176.945 177.300 0.135 0.000 1.222 214 P CA 0.092 63.282 63.100 0.151 0.000 0.767 214 P CB 0.802 32.578 31.700 0.127 0.000 0.801 215 Q N 1.703 121.610 119.800 0.177 0.000 2.340 215 Q HA 0.655 4.994 4.340 -0.002 0.000 0.268 215 Q C 0.072 176.105 176.000 0.054 0.000 1.031 215 Q CA -0.693 55.174 55.803 0.108 0.000 0.804 215 Q CB 1.910 30.714 28.738 0.110 0.000 1.286 215 Q HN 0.318 nan 8.270 nan 0.000 0.448 216 S N 1.769 117.424 115.700 -0.075 0.000 3.385 216 S HA 0.748 5.217 4.470 -0.002 0.000 0.176 216 S C 0.115 174.545 174.600 -0.283 0.000 0.851 216 S CA 0.389 58.428 58.200 -0.267 0.000 1.039 216 S CB -0.113 62.797 63.200 -0.484 0.000 1.241 216 S HN 1.291 nan 8.310 nan 0.000 0.859 217 S N -0.962 114.517 115.700 -0.369 0.000 2.587 217 S HA 0.629 5.098 4.470 -0.002 0.000 0.269 217 S C 1.006 175.482 174.600 -0.206 0.000 1.154 217 S CA -0.190 57.873 58.200 -0.229 0.000 0.824 217 S CB 0.669 63.739 63.200 -0.216 0.000 1.118 217 S HN 1.011 nan 8.310 nan 0.000 0.462 218 G N 1.569 110.290 108.800 -0.133 0.000 2.491 218 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 218 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 218 G C 1.127 175.945 174.900 -0.137 0.000 1.180 218 G CA 1.389 46.421 45.100 -0.114 0.000 0.774 218 G HN 0.908 nan 8.290 nan 0.000 0.562 219 K N -0.212 120.103 120.400 -0.143 0.000 2.032 219 K HA -0.082 4.237 4.320 -0.002 0.000 0.209 219 K C 2.626 179.113 176.600 -0.188 0.000 1.048 219 K CA 1.577 57.776 56.287 -0.146 0.000 0.927 219 K CB -0.306 32.121 32.500 -0.122 0.000 0.712 219 K HN 0.204 nan 8.250 nan 0.000 0.441 220 V N 1.455 121.202 119.914 -0.278 0.000 2.343 220 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 220 V C 2.092 178.031 176.094 -0.258 0.000 1.051 220 V CA 1.927 64.011 62.300 -0.359 0.000 1.036 220 V CB -0.468 30.888 31.823 -0.778 0.000 0.654 220 V HN 0.400 nan 8.190 nan 0.000 0.451 221 E N -0.062 120.002 120.200 -0.227 0.000 2.058 221 E HA -0.251 4.097 4.350 -0.002 0.000 0.194 221 E C 2.523 179.054 176.600 -0.116 0.000 0.997 221 E CA 1.500 57.812 56.400 -0.146 0.000 0.801 221 E CB -0.181 29.449 29.700 -0.117 0.000 0.746 221 E HN 0.523 nan 8.360 nan 0.000 0.450 222 R N 0.609 121.037 120.500 -0.119 0.000 2.081 222 R HA -0.154 4.185 4.340 -0.002 0.000 0.235 222 R C 2.360 178.594 176.300 -0.110 0.000 1.131 222 R CA 1.260 57.297 56.100 -0.104 0.000 0.960 222 R CB -0.225 30.011 30.300 -0.106 0.000 0.856 222 R HN -0.089 nan 8.270 nan 0.000 0.436 223 K N 1.119 121.442 120.400 -0.128 0.000 2.032 223 K HA -0.117 4.202 4.320 -0.002 0.000 0.209 223 K C 1.658 178.188 176.600 -0.116 0.000 1.048 223 K CA 1.568 57.776 56.287 -0.132 0.000 0.927 223 K CB -0.350 32.063 32.500 -0.146 0.000 0.712 223 K HN 0.161 nan 8.250 nan 0.000 0.441 224 N N -0.156 118.482 118.700 -0.104 0.000 2.166 224 N HA -0.166 4.573 4.740 -0.002 0.000 0.186 224 N C 1.755 177.224 175.510 -0.068 0.000 1.019 224 N CA 1.426 54.431 53.050 -0.076 0.000 0.856 224 N CB -0.217 38.237 38.487 -0.055 0.000 0.993 224 N HN 0.289 nan 8.380 nan 0.000 0.426 225 S N 1.530 117.188 115.700 -0.070 0.000 2.353 225 S HA -0.163 4.306 4.470 -0.002 0.000 0.222 225 S C 1.375 175.933 174.600 -0.070 0.000 1.035 225 S CA 1.445 59.608 58.200 -0.062 0.000 1.025 225 S CB -0.241 62.923 63.200 -0.059 0.000 0.902 225 S HN 0.164 nan 8.310 nan 0.000 0.440 226 D N 1.270 121.619 120.400 -0.084 0.000 2.116 226 D HA -0.111 4.528 4.640 -0.002 0.000 0.193 226 D C 1.922 178.162 176.300 -0.099 0.000 0.998 226 D CA 1.545 55.489 54.000 -0.093 0.000 0.836 226 D CB -0.567 40.166 40.800 -0.112 0.000 0.951 226 D HN 0.500 nan 8.370 nan 0.000 0.449 227 I N 0.870 121.377 120.570 -0.104 0.000 2.099 227 I HA -0.278 3.891 4.170 -0.002 0.000 0.239 227 I C 2.395 178.456 176.117 -0.095 0.000 1.066 227 I CA 1.300 62.536 61.300 -0.108 0.000 1.324 227 I CB -0.155 37.783 38.000 -0.104 0.000 1.037 227 I HN -0.070 nan 8.210 nan 0.000 0.401 228 K N 0.332 120.685 120.400 -0.078 0.000 2.044 228 K HA -0.196 4.123 4.320 -0.002 0.000 0.210 228 K C 2.318 178.874 176.600 -0.073 0.000 1.049 228 K CA 1.498 57.741 56.287 -0.073 0.000 0.927 228 K CB -0.226 32.242 32.500 -0.053 0.000 0.713 228 K HN 0.276 nan 8.250 nan 0.000 0.443 229 R N 0.482 120.942 120.500 -0.066 0.000 2.066 229 R HA -0.117 4.222 4.340 -0.002 0.000 0.232 229 R C 2.410 178.672 176.300 -0.062 0.000 1.131 229 R CA 1.046 57.111 56.100 -0.058 0.000 0.955 229 R CB -0.568 29.701 30.300 -0.052 0.000 0.851 229 R HN 0.131 nan 8.270 nan 0.000 0.432 230 L N 1.446 122.625 121.223 -0.074 0.000 2.083 230 L HA -0.133 4.206 4.340 -0.002 0.000 0.209 230 L C 2.028 178.855 176.870 -0.071 0.000 1.083 230 L CA 1.514 56.309 54.840 -0.075 0.000 0.752 230 L CB -0.469 41.531 42.059 -0.098 0.000 0.899 230 L HN 0.127 nan 8.230 nan 0.000 0.433 231 L N -1.163 120.007 121.223 -0.088 0.000 1.976 231 L HA -0.250 4.089 4.340 -0.002 0.000 0.209 231 L C 2.368 179.185 176.870 -0.088 0.000 1.071 231 L CA 2.053 56.831 54.840 -0.103 0.000 0.746 231 L CB -1.072 40.895 42.059 -0.154 0.000 0.890 231 L HN 0.281 nan 8.230 nan 0.000 0.432 232 T N -0.827 113.677 114.554 -0.084 0.000 2.737 232 T HA -0.288 4.061 4.350 -0.002 0.000 0.269 232 T C 1.785 176.462 174.700 -0.038 0.000 1.040 232 T CA 1.794 63.855 62.100 -0.064 0.000 1.142 232 T CB -0.242 68.593 68.868 -0.055 0.000 0.861 232 T HN 0.138 nan 8.240 nan 0.000 0.456 233 K N 1.262 121.641 120.400 -0.034 0.000 2.009 233 K HA -0.005 4.314 4.320 -0.002 0.000 0.210 233 K C 1.918 178.516 176.600 -0.004 0.000 1.049 233 K CA 1.474 57.750 56.287 -0.018 0.000 0.929 233 K CB -0.503 31.984 32.500 -0.020 0.000 0.714 233 K HN 0.370 nan 8.250 nan 0.000 0.440 234 L N 0.241 121.464 121.223 -0.001 0.000 2.513 234 L HA 0.174 4.513 4.340 -0.002 0.000 0.222 234 L C 2.078 178.976 176.870 0.046 0.000 1.096 234 L CA -0.006 54.848 54.840 0.025 0.000 0.857 234 L CB -0.165 41.912 42.059 0.031 0.000 1.026 234 L HN 0.175 nan 8.230 nan 0.000 0.469 235 L N 0.122 121.361 121.223 0.026 0.000 2.551 235 L HA -0.011 4.328 4.340 -0.002 0.000 0.230 235 L C 0.589 177.485 176.870 0.043 0.000 1.163 235 L CA 0.438 55.300 54.840 0.037 0.000 0.826 235 L CB 0.325 42.352 42.059 -0.053 0.000 0.943 235 L HN 0.006 nan 8.230 nan 0.000 0.452 236 V N -0.204 119.728 119.914 0.030 0.000 2.532 236 V HA 0.585 4.703 4.120 -0.002 0.000 0.295 236 V C 1.204 177.319 176.094 0.034 0.000 1.041 236 V CA 0.432 62.748 62.300 0.026 0.000 0.926 236 V CB 1.263 33.092 31.823 0.011 0.000 0.992 236 V HN 0.529 nan 8.190 nan 0.000 0.457 237 G N 5.465 114.285 108.800 0.034 0.000 2.435 237 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.245 237 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.245 237 G C 0.492 175.419 174.900 0.046 0.000 1.073 237 G CA 0.648 45.769 45.100 0.034 0.000 0.638 237 G HN 1.144 nan 8.290 nan 0.000 0.521 238 R N -0.184 120.354 120.500 0.062 0.000 2.701 238 R HA 0.397 4.736 4.340 -0.002 0.000 0.281 238 R C -1.880 174.497 176.300 0.127 0.000 1.367 238 R CA -0.767 55.382 56.100 0.081 0.000 1.510 238 R CB 1.195 31.542 30.300 0.079 0.000 1.306 238 R HN 0.260 nan 8.270 nan 0.000 0.682 239 P HA -0.142 nan 4.420 nan 0.000 0.229 239 P C 0.747 178.225 177.300 0.297 0.000 1.150 239 P CA 1.273 64.477 63.100 0.173 0.000 0.765 239 P CB 0.398 32.164 31.700 0.110 0.000 0.783 240 T N -2.951 111.728 114.554 0.209 0.000 2.975 240 T HA 0.214 4.562 4.350 -0.002 0.000 0.261 240 T C 1.397 176.101 174.700 0.007 0.000 0.984 240 T CA 0.584 62.757 62.100 0.123 0.000 0.911 240 T CB -0.254 68.652 68.868 0.064 0.000 1.127 240 T HN 0.064 nan 8.240 nan 0.000 0.514 241 K N 1.491 121.934 120.400 0.072 0.000 2.498 241 K HA 0.319 4.638 4.320 -0.002 0.000 0.207 241 K C 1.434 178.081 176.600 0.079 0.000 1.033 241 K CA -0.060 56.246 56.287 0.031 0.000 1.138 241 K CB -1.333 31.200 32.500 0.056 0.000 0.860 241 K HN 0.772 nan 8.250 nan 0.000 0.490 242 W N -1.579 119.774 121.300 0.089 0.000 2.584 242 W HA -0.093 4.567 4.660 -0.001 0.000 0.264 242 W C 1.404 177.964 176.519 0.067 0.000 1.264 242 W CA 0.450 57.832 57.345 0.062 0.000 1.306 242 W CB -0.490 28.996 29.460 0.043 0.000 1.110 242 W HN 0.384 nan 8.180 nan 0.000 0.606 243 Y N 3.125 123.178 120.300 -0.411 0.000 2.114 243 Y HA -0.284 4.265 4.550 -0.000 0.000 0.282 243 Y C 2.055 177.893 175.900 -0.104 0.000 1.165 243 Y CA 2.646 60.535 58.100 -0.352 0.000 1.148 243 Y CB -0.613 37.565 38.460 -0.469 0.000 0.972 243 Y HN -0.214 nan 8.280 nan 0.000 0.504 244 D N -0.025 120.429 120.400 0.090 0.000 2.264 244 D HA -0.109 4.530 4.640 -0.002 0.000 0.208 244 D C 1.854 178.157 176.300 0.005 0.000 0.966 244 D CA 1.129 55.163 54.000 0.057 0.000 0.864 244 D CB -0.123 40.732 40.800 0.092 0.000 0.933 244 D HN 0.434 nan 8.370 nan 0.000 0.499 245 L N -0.038 121.206 121.223 0.035 0.000 2.529 245 L HA 0.107 4.446 4.340 -0.002 0.000 0.223 245 L C 2.199 179.075 176.870 0.010 0.000 1.113 245 L CA -0.042 54.825 54.840 0.045 0.000 0.861 245 L CB 0.101 42.214 42.059 0.091 0.000 1.012 245 L HN -0.027 nan 8.230 nan 0.000 0.461 246 L N 0.351 121.560 121.223 -0.025 0.000 2.013 246 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 246 L C -0.152 176.663 176.870 -0.091 0.000 1.073 246 L CA 1.667 56.470 54.840 -0.061 0.000 0.753 246 L CB -1.757 40.232 42.059 -0.117 0.000 0.890 246 L HN 0.237 nan 8.230 nan 0.000 0.432 247 P HA -0.214 nan 4.420 nan 0.000 0.214 247 P C 1.950 179.224 177.300 -0.044 0.000 1.163 247 P CA 1.402 64.468 63.100 -0.057 0.000 0.889 247 P CB -0.033 31.651 31.700 -0.026 0.000 0.790 248 V N -0.480 119.425 119.914 -0.016 0.000 2.515 248 V HA -0.180 3.939 4.120 -0.002 0.000 0.250 248 V C 2.204 178.250 176.094 -0.081 0.000 1.058 248 V CA 1.654 63.960 62.300 0.011 0.000 1.064 248 V CB -0.953 30.914 31.823 0.072 0.000 0.675 248 V HN -0.120 nan 8.190 nan 0.000 0.461 249 V N -0.076 119.782 119.914 -0.094 0.000 2.282 249 V HA -0.367 3.751 4.120 -0.002 0.000 0.249 249 V C 2.495 178.448 176.094 -0.235 0.000 1.057 249 V CA 2.734 64.943 62.300 -0.152 0.000 1.032 249 V CB -0.761 30.999 31.823 -0.106 0.000 0.645 249 V HN 0.614 nan 8.190 nan 0.000 0.447 250 Q N -0.827 118.842 119.800 -0.219 0.000 2.084 250 Q HA -0.160 4.179 4.340 -0.002 0.000 0.202 250 Q C 2.313 178.106 176.000 -0.346 0.000 0.978 250 Q CA 1.570 57.194 55.803 -0.297 0.000 0.844 250 Q CB -0.209 28.373 28.738 -0.260 0.000 0.898 250 Q HN 0.565 nan 8.270 nan 0.000 0.426 251 L N -0.082 120.994 121.223 -0.245 0.000 2.046 251 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 251 L C 2.477 179.053 176.870 -0.490 0.000 1.077 251 L CA 1.007 55.729 54.840 -0.197 0.000 0.747 251 L CB -0.610 41.472 42.059 0.039 0.000 0.896 251 L HN 0.241 nan 8.230 nan 0.000 0.432 252 A N 0.283 122.591 122.820 -0.854 0.000 1.851 252 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 252 A C 2.221 179.404 177.584 -0.668 0.000 1.195 252 A CA 1.629 52.877 52.037 -1.315 0.000 0.622 252 A CB -0.895 17.538 19.000 -0.945 0.000 0.831 252 A HN 0.351 nan 8.150 nan 0.000 0.444 253 L N -0.289 120.651 121.223 -0.472 0.000 2.127 253 L HA -0.193 4.146 4.340 -0.002 0.000 0.211 253 L C 1.816 178.466 176.870 -0.367 0.000 1.089 253 L CA 1.187 55.807 54.840 -0.367 0.000 0.757 253 L CB -0.427 41.422 42.059 -0.351 0.000 0.899 253 L HN 0.404 nan 8.230 nan 0.000 0.434 254 N N -0.856 117.589 118.700 -0.425 0.000 2.325 254 N HA 0.001 4.740 4.740 -0.002 0.000 0.182 254 N C 0.566 175.992 175.510 -0.139 0.000 1.088 254 N CA 0.429 53.224 53.050 -0.426 0.000 0.879 254 N CB 0.206 38.221 38.487 -0.787 0.000 0.983 254 N HN 0.329 nan 8.380 nan 0.000 0.471 255 N N 0.298 118.922 118.700 -0.126 0.000 2.389 255 N HA 0.089 4.828 4.740 -0.002 0.000 0.260 255 N C -0.641 174.894 175.510 0.042 0.000 1.191 255 N CA 0.129 53.194 53.050 0.025 0.000 0.885 255 N CB 1.001 39.569 38.487 0.136 0.000 1.162 255 N HN -0.092 nan 8.380 nan 0.000 0.512 256 T N 1.067 115.604 114.554 -0.027 0.000 2.767 256 T HA 0.110 4.459 4.350 -0.002 0.000 0.284 256 T C -0.235 174.509 174.700 0.074 0.000 0.973 256 T CA -0.317 61.787 62.100 0.007 0.000 0.996 256 T CB 0.887 69.704 68.868 -0.085 0.000 0.927 256 T HN 0.109 nan 8.240 nan 0.000 0.456 257 Y N 3.577 123.873 120.300 -0.008 0.000 2.610 257 Y HA 0.236 4.785 4.550 -0.002 0.000 0.332 257 Y C 0.652 176.537 175.900 -0.024 0.000 1.201 257 Y CA -0.435 57.663 58.100 -0.004 0.000 1.465 257 Y CB 0.421 38.878 38.460 -0.004 0.000 1.283 257 Y HN 0.536 nan 8.280 nan 0.000 0.563 258 S N 8.154 123.545 115.700 -0.514 0.000 2.420 258 S HA 0.368 4.837 4.470 -0.002 0.000 0.313 258 S C -1.837 172.257 174.600 -0.845 0.000 1.079 258 S CA -1.553 56.338 58.200 -0.514 0.000 1.104 258 S CB 1.029 64.085 63.200 -0.241 0.000 0.969 258 S HN 0.622 nan 8.310 nan 0.000 0.471 259 P HA -0.154 nan 4.420 nan 0.000 0.216 259 P C 1.586 178.700 177.300 -0.309 0.000 1.157 259 P CA 0.937 63.747 63.100 -0.483 0.000 0.880 259 P CB 0.020 31.575 31.700 -0.242 0.000 0.791 260 V N -1.310 118.467 119.914 -0.228 0.000 2.255 260 V HA -0.178 3.940 4.120 -0.002 0.000 0.247 260 V C 1.565 177.580 176.094 -0.131 0.000 1.051 260 V CA 1.426 63.641 62.300 -0.142 0.000 1.018 260 V CB -0.943 30.815 31.823 -0.108 0.000 0.641 260 V HN 0.023 nan 8.190 nan 0.000 0.445 261 L N -0.479 120.652 121.223 -0.154 0.000 2.360 261 L HA 0.439 4.778 4.340 -0.002 0.000 0.271 261 L C 1.428 178.198 176.870 -0.166 0.000 1.057 261 L CA 0.164 54.939 54.840 -0.107 0.000 0.803 261 L CB 0.910 42.965 42.059 -0.007 0.000 1.207 261 L HN 0.098 nan 8.230 nan 0.000 0.445 262 K N 1.929 122.165 120.400 -0.273 0.000 2.555 262 K HA 0.016 4.335 4.320 -0.002 0.000 0.193 262 K C -0.340 176.100 176.600 -0.266 0.000 1.032 262 K CA 1.076 57.175 56.287 -0.314 0.000 1.004 262 K CB -0.837 31.252 32.500 -0.685 0.000 0.804 262 K HN 0.460 nan 8.250 nan 0.000 0.496 263 Y N -0.476 119.956 120.300 0.219 0.000 2.545 263 Y HA 0.395 4.944 4.550 -0.002 0.000 0.348 263 Y C 0.850 176.840 175.900 0.149 0.000 1.002 263 Y CA -1.643 56.569 58.100 0.186 0.000 1.039 263 Y CB 1.619 40.142 38.460 0.106 0.000 1.271 263 Y HN 0.068 nan 8.280 nan 0.000 0.467 264 T N -1.401 113.359 114.554 0.344 0.000 2.828 264 T HA 0.211 4.559 4.350 -0.002 0.000 0.290 264 T C -2.127 172.676 174.700 0.172 0.000 1.019 264 T CA -1.675 60.551 62.100 0.211 0.000 1.031 264 T CB 1.300 70.290 68.868 0.203 0.000 1.001 264 T HN 0.326 nan 8.240 nan 0.000 0.531 265 P HA -0.131 nan 4.420 nan 0.000 0.215 265 P C 1.346 178.783 177.300 0.229 0.000 1.153 265 P CA 1.444 64.609 63.100 0.108 0.000 0.853 265 P CB -0.194 31.497 31.700 -0.014 0.000 0.788 266 H N 0.092 119.293 119.070 0.217 0.000 2.289 266 H HA -0.193 4.362 4.556 -0.002 0.000 0.296 266 H C 2.041 177.477 175.328 0.181 0.000 1.091 266 H CA 2.108 58.348 56.048 0.320 0.000 1.274 266 H CB -0.357 29.615 29.762 0.350 0.000 1.364 266 H HN 0.115 nan 8.280 nan 0.000 0.490 267 Q N -0.169 119.844 119.800 0.355 0.000 2.135 267 Q HA -0.140 4.199 4.340 -0.002 0.000 0.204 267 Q C 2.539 178.530 176.000 -0.015 0.000 0.981 267 Q CA 1.583 57.508 55.803 0.202 0.000 0.856 267 Q CB 0.006 28.853 28.738 0.181 0.000 0.902 267 Q HN 0.531 nan 8.270 nan 0.000 0.425 268 L N -0.172 121.029 121.223 -0.037 0.000 2.240 268 L HA -0.126 4.213 4.340 -0.002 0.000 0.211 268 L C 2.149 178.882 176.870 -0.228 0.000 1.106 268 L CA 0.204 54.971 54.840 -0.120 0.000 0.793 268 L CB -0.143 41.886 42.059 -0.050 0.000 0.927 268 L HN 0.229 nan 8.230 nan 0.000 0.446 269 L N -1.080 119.914 121.223 -0.381 0.000 2.095 269 L HA -0.028 4.311 4.340 -0.002 0.000 0.204 269 L C 1.725 178.178 176.870 -0.695 0.000 1.080 269 L CA 1.888 56.296 54.840 -0.720 0.000 0.759 269 L CB -0.217 41.071 42.059 -1.285 0.000 0.914 269 L HN 0.070 nan 8.230 nan 0.000 0.439 270 F N -1.152 118.666 119.950 -0.220 0.000 2.724 270 F HA 0.392 4.918 4.527 -0.002 0.000 0.306 270 F C 1.671 177.411 175.800 -0.101 0.000 1.100 270 F CA 0.225 58.114 58.000 -0.184 0.000 1.255 270 F CB 0.060 38.881 39.000 -0.299 0.000 1.072 270 F HN 0.087 nan 8.300 nan 0.000 0.589 271 G N 2.475 111.302 108.800 0.046 0.000 2.176 271 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.252 271 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.252 271 G C -0.061 174.871 174.900 0.053 0.000 1.024 271 G CA 0.577 45.680 45.100 0.005 0.000 0.755 271 G HN 0.520 nan 8.290 nan 0.000 0.507 272 I N -4.827 115.827 120.570 0.139 0.000 3.102 272 I HA 0.669 4.838 4.170 -0.002 0.000 0.310 272 I C -0.724 175.537 176.117 0.239 0.000 1.246 272 I CA -1.660 59.735 61.300 0.158 0.000 0.979 272 I CB 1.427 39.523 38.000 0.159 0.000 1.267 272 I HN -0.168 nan 8.210 nan 0.000 0.451 273 D N 2.206 122.699 120.400 0.154 0.000 2.360 273 D HA 0.347 4.986 4.640 -0.002 0.000 0.242 273 D C 0.030 176.364 176.300 0.057 0.000 1.184 273 D CA 0.126 54.192 54.000 0.110 0.000 0.930 273 D CB 1.335 42.167 40.800 0.054 0.000 1.161 273 D HN 0.722 nan 8.370 nan 0.000 0.447 274 S N 0.069 115.666 115.700 -0.173 0.000 2.718 274 S HA 0.276 4.744 4.470 -0.002 0.000 0.300 274 S C 0.566 175.081 174.600 -0.141 0.000 1.117 274 S CA -0.781 57.201 58.200 -0.362 0.000 1.002 274 S CB 1.114 63.710 63.200 -1.006 0.000 1.092 274 S HN 0.293 nan 8.310 nan 0.000 0.542 275 N N 0.856 119.502 118.700 -0.090 0.000 2.398 275 N HA 0.066 4.805 4.740 -0.002 0.000 0.188 275 N C 0.088 175.563 175.510 -0.059 0.000 1.122 275 N CA 0.609 53.628 53.050 -0.051 0.000 0.866 275 N CB 0.282 38.754 38.487 -0.024 0.000 0.970 275 N HN 0.850 nan 8.380 nan 0.000 0.462 276 T N -0.955 113.561 114.554 -0.063 0.000 3.410 276 T HA 0.313 4.662 4.350 -0.002 0.000 0.328 276 T C -3.103 171.591 174.700 -0.010 0.000 1.567 276 T CA -1.862 60.204 62.100 -0.056 0.000 1.626 276 T CB 1.667 70.556 68.868 0.035 0.000 0.939 276 T HN -0.157 nan 8.240 nan 0.000 0.656 277 P HA 0.338 nan 4.420 nan 0.000 0.276 277 P C -0.873 176.414 177.300 -0.021 0.000 1.230 277 P CA -0.563 62.545 63.100 0.013 0.000 0.776 277 P CB 0.437 32.122 31.700 -0.025 0.000 0.888 278 F N 1.615 121.545 119.950 -0.034 0.000 2.395 278 F HA 0.326 4.852 4.527 -0.002 0.000 0.347 278 F C 1.639 177.427 175.800 -0.019 0.000 1.157 278 F CA -0.378 57.606 58.000 -0.027 0.000 1.272 278 F CB 0.211 39.194 39.000 -0.029 0.000 1.607 278 F HN 0.359 nan 8.300 nan 0.000 0.571 279 A N 1.448 124.283 122.820 0.026 0.000 1.902 279 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 279 A C 1.426 179.026 177.584 0.026 0.000 1.181 279 A CA 1.032 53.075 52.037 0.010 0.000 0.623 279 A CB -0.327 18.652 19.000 -0.035 0.000 0.818 279 A HN 0.478 nan 8.150 nan 0.000 0.443 280 N N 1.711 120.425 118.700 0.024 0.000 2.892 280 N HA 0.274 5.013 4.740 -0.002 0.000 0.300 280 N C 0.316 175.871 175.510 0.075 0.000 1.211 280 N CA 0.780 53.851 53.050 0.036 0.000 1.158 280 N CB -0.642 37.856 38.487 0.019 0.000 1.455 280 N HN 0.616 nan 8.380 nan 0.000 0.524 281 Q N 0.735 120.578 119.800 0.071 0.000 2.388 281 Q HA -0.070 4.269 4.340 -0.002 0.000 0.302 281 Q C 0.077 176.105 176.000 0.047 0.000 1.149 281 Q CA 0.468 56.312 55.803 0.068 0.000 1.014 281 Q CB -0.398 28.378 28.738 0.063 0.000 1.072 281 Q HN 0.474 nan 8.270 nan 0.000 0.395 282 D N 1.062 121.489 120.400 0.046 0.000 2.383 282 D HA 0.288 4.927 4.640 -0.002 0.000 0.248 282 D C 1.866 178.174 176.300 0.014 0.000 1.170 282 D CA 0.676 54.696 54.000 0.033 0.000 0.977 282 D CB 1.216 42.041 40.800 0.042 0.000 1.120 282 D HN 0.554 nan 8.370 nan 0.000 0.481 283 T N -0.110 114.450 114.554 0.010 0.000 2.708 283 T HA -0.198 4.151 4.350 -0.002 0.000 0.266 283 T C 1.709 176.405 174.700 -0.006 0.000 1.037 283 T CA 1.504 63.605 62.100 0.002 0.000 1.146 283 T CB -0.276 68.593 68.868 0.002 0.000 0.865 283 T HN 0.424 nan 8.240 nan 0.000 0.435 284 L N 0.122 121.339 121.223 -0.009 0.000 5.134 284 L HA -0.161 4.178 4.340 -0.002 0.000 0.407 284 L C -0.437 176.422 176.870 -0.019 0.000 0.869 284 L CA 1.837 56.666 54.840 -0.020 0.000 1.827 284 L CB -1.668 40.374 42.059 -0.028 0.000 1.501 284 L HN 0.476 nan 8.230 nan 0.000 0.610 285 D N 0.282 120.674 120.400 -0.014 0.000 2.312 285 D HA 0.554 5.193 4.640 -0.002 0.000 0.248 285 D C 0.129 176.423 176.300 -0.010 0.000 1.086 285 D CA -0.336 53.656 54.000 -0.013 0.000 0.948 285 D CB 0.786 41.580 40.800 -0.011 0.000 1.162 285 D HN 0.066 nan 8.370 nan 0.000 0.446 286 L N 1.238 122.455 121.223 -0.010 0.000 2.290 286 L HA 0.183 4.522 4.340 -0.002 0.000 0.284 286 L C 1.427 178.295 176.870 -0.004 0.000 1.078 286 L CA -0.410 54.426 54.840 -0.007 0.000 0.815 286 L CB 0.454 42.508 42.059 -0.008 0.000 1.162 286 L HN 0.349 nan 8.230 nan 0.000 0.435 287 T N -0.698 113.855 114.554 -0.001 0.000 2.698 287 T HA 0.174 4.523 4.350 -0.002 0.000 0.295 287 T C 1.273 175.973 174.700 -0.000 0.000 1.007 287 T CA -0.318 61.782 62.100 -0.000 0.000 0.980 287 T CB 0.739 69.608 68.868 0.002 0.000 1.036 287 T HN 0.608 nan 8.240 nan 0.000 0.526 288 R N 0.244 120.744 120.500 0.000 0.000 2.081 288 R HA -0.098 4.241 4.340 -0.002 0.000 0.235 288 R C 2.478 178.779 176.300 0.002 0.000 1.131 288 R CA 1.885 57.986 56.100 0.001 0.000 0.960 288 R CB -0.293 30.007 30.300 0.001 0.000 0.856 288 R HN 0.826 nan 8.270 nan 0.000 0.436 289 E N -0.142 120.060 120.200 0.003 0.000 2.150 289 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 289 E C 1.767 178.369 176.600 0.005 0.000 0.985 289 E CA 1.190 57.592 56.400 0.004 0.000 0.814 289 E CB 0.052 29.755 29.700 0.005 0.000 0.752 289 E HN 0.472 nan 8.360 nan 0.000 0.466 290 E N 0.938 121.140 120.200 0.004 0.000 2.112 290 E HA -0.125 4.224 4.350 -0.002 0.000 0.190 290 E C 1.930 178.531 176.600 0.002 0.000 0.979 290 E CA 0.595 56.997 56.400 0.004 0.000 0.814 290 E CB 0.064 29.766 29.700 0.003 0.000 0.762 290 E HN 0.285 nan 8.360 nan 0.000 0.460 291 E N 0.477 120.677 120.200 -0.000 0.000 2.077 291 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 291 E C 2.478 179.078 176.600 -0.000 0.000 0.989 291 E CA 1.348 57.747 56.400 -0.001 0.000 0.800 291 E CB -0.238 29.461 29.700 -0.002 0.000 0.746 291 E HN 0.273 nan 8.360 nan 0.000 0.452 292 L N 0.931 122.155 121.223 0.001 0.000 2.156 292 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 292 L C 2.419 179.291 176.870 0.003 0.000 1.095 292 L CA 2.176 57.017 54.840 0.002 0.000 0.770 292 L CB -1.319 40.741 42.059 0.002 0.000 0.914 292 L HN 0.275 nan 8.230 nan 0.000 0.439 293 S N -1.986 113.717 115.700 0.005 0.000 2.548 293 S HA 0.283 4.752 4.470 -0.002 0.000 0.215 293 S C 1.944 176.548 174.600 0.007 0.000 0.976 293 S CA 1.204 59.408 58.200 0.007 0.000 0.908 293 S CB -0.387 62.818 63.200 0.009 0.000 0.781 293 S HN 1.210 nan 8.310 nan 0.000 0.519 294 L N 0.765 121.991 121.223 0.004 0.000 2.209 294 L HA 0.634 4.973 4.340 -0.002 0.000 0.207 294 L C 3.261 180.131 176.870 0.001 0.000 1.094 294 L CA 1.408 56.249 54.840 0.002 0.000 0.790 294 L CB -1.969 40.088 42.059 -0.003 0.000 0.932 294 L HN 0.656 nan 8.230 nan 0.000 0.447 295 L N -1.274 119.949 121.223 0.001 0.000 2.291 295 L HA 0.189 4.528 4.340 -0.002 0.000 0.214 295 L C 2.613 179.484 176.870 0.002 0.000 1.120 295 L CA 2.569 57.409 54.840 0.001 0.000 0.799 295 L CB -1.953 40.106 42.059 0.000 0.000 0.925 295 L HN 0.803 nan 8.230 nan 0.000 0.446 296 Q N -0.481 119.321 119.800 0.004 0.000 2.123 296 Q HA 0.038 4.377 4.340 -0.002 0.000 0.196 296 Q C 2.204 178.209 176.000 0.007 0.000 0.958 296 Q CA 2.286 58.092 55.803 0.005 0.000 0.841 296 Q CB -1.040 27.701 28.738 0.006 0.000 0.915 296 Q HN 0.954 nan 8.270 nan 0.000 0.455 297 E N 0.056 120.261 120.200 0.008 0.000 2.072 297 E HA 0.158 4.507 4.350 -0.002 0.000 0.191 297 E C 1.923 178.528 176.600 0.008 0.000 0.985 297 E CA 1.629 58.036 56.400 0.011 0.000 0.801 297 E CB -0.990 28.719 29.700 0.014 0.000 0.750 297 E HN 1.340 nan 8.360 nan 0.000 0.452 298 I N 0.876 121.448 120.570 0.004 0.000 3.699 298 I HA 0.676 4.845 4.170 -0.002 0.000 0.306 298 I C 1.548 177.666 176.117 0.002 0.000 1.320 298 I CA 0.812 62.113 61.300 0.002 0.000 1.220 298 I CB -2.094 35.905 38.000 -0.002 0.000 1.075 298 I HN 0.686 nan 8.210 nan 0.000 0.437 299 R N 0.000 120.502 120.500 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 0.003 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