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 3oyi_1_B DATA FIRST_RESID 116 DATA SEQUENCE DRPQKPFDKF FIDYIGPLPP SQGYLYVLVV VDGMTGFTWL YPTKAPSTSA DATA SEQUENCE TVKSLNVLTS IAIPKVIHSD QGAAFTSSTF AEWAKERGIH LEFSTPYHXX DATA SEQUENCE XXGKVERKNS 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 0.000 176.305 176.300 0.008 0.000 2.045 116 D CA 0.000 54.005 54.000 0.008 0.000 0.868 116 D CB 0.000 40.806 40.800 0.010 0.000 0.688 117 R N 1.949 122.454 120.500 0.007 0.000 2.537 117 R HA 0.602 4.941 4.340 -0.002 0.000 0.280 117 R C -2.036 174.270 176.300 0.009 0.000 1.058 117 R CA -0.900 55.205 56.100 0.007 0.000 1.057 117 R CB -0.450 29.853 30.300 0.005 0.000 0.973 117 R HN 0.014 nan 8.270 nan 0.000 0.438 118 P HA -0.047 nan 4.420 nan 0.000 0.270 118 P C -0.892 176.414 177.300 0.011 0.000 1.223 118 P CA -0.411 62.695 63.100 0.010 0.000 0.785 118 P CB 0.520 32.225 31.700 0.009 0.000 0.923 119 Q N 1.571 121.379 119.800 0.014 0.000 2.297 119 Q HA 0.110 4.449 4.340 -0.002 0.000 0.267 119 Q C -0.359 175.644 176.000 0.003 0.000 1.006 119 Q CA 0.085 55.898 55.803 0.016 0.000 0.896 119 Q CB 0.450 29.203 28.738 0.025 0.000 1.186 119 Q HN 0.207 nan 8.270 nan 0.000 0.392 120 K N 3.839 124.238 120.400 -0.001 0.000 2.295 120 K HA 0.562 4.881 4.320 -0.002 0.000 0.239 120 K C -2.544 174.018 176.600 -0.063 0.000 0.991 120 K CA -2.288 53.982 56.287 -0.029 0.000 0.845 120 K CB 1.024 33.519 32.500 -0.008 0.000 1.197 120 K HN 0.425 nan 8.250 nan 0.000 0.441 121 P HA 0.148 nan 4.420 nan 0.000 0.269 121 P C -0.382 176.672 177.300 -0.410 0.000 1.215 121 P CA 0.069 62.938 63.100 -0.386 0.000 0.780 121 P CB 0.086 31.342 31.700 -0.740 0.000 0.898 122 F N -1.858 118.168 119.950 0.128 0.000 2.748 122 F HA -0.276 4.250 4.527 -0.002 0.000 0.370 122 F C 1.228 176.928 175.800 -0.166 0.000 0.620 122 F CA 0.536 58.477 58.000 -0.100 0.000 1.233 122 F CB -1.962 36.969 39.000 -0.114 0.000 1.708 122 F HN 0.265 nan 8.300 nan 0.000 0.298 123 D N 0.649 121.079 120.400 0.051 0.000 2.144 123 D HA 0.005 4.643 4.640 -0.002 0.000 0.200 123 D C 0.875 177.166 176.300 -0.015 0.000 0.978 123 D CA 1.651 55.663 54.000 0.020 0.000 0.833 123 D CB 0.134 40.955 40.800 0.036 0.000 0.961 123 D HN 0.401 nan 8.370 nan 0.000 0.470 124 K N -0.479 119.941 120.400 0.033 0.000 2.571 124 K HA 0.200 4.519 4.320 -0.002 0.000 0.252 124 K C -1.755 174.998 176.600 0.254 0.000 0.956 124 K CA -0.530 55.759 56.287 0.004 0.000 0.822 124 K CB 1.128 33.615 32.500 -0.023 0.000 1.286 124 K HN -0.317 nan 8.250 nan 0.000 0.439 125 F N 3.530 123.462 119.950 -0.030 0.000 2.443 125 F HA 0.498 5.024 4.527 -0.002 0.000 0.335 125 F C -0.353 175.410 175.800 -0.063 0.000 1.104 125 F CA -1.116 56.933 58.000 0.082 0.000 1.013 125 F CB 0.943 40.006 39.000 0.105 0.000 1.136 125 F HN 0.331 nan 8.300 nan 0.000 0.470 126 F N 4.461 124.550 119.950 0.233 0.000 2.411 126 F HA 0.532 5.058 4.527 -0.002 0.000 0.352 126 F C 0.351 176.181 175.800 0.051 0.000 1.123 126 F CA -0.815 57.264 58.000 0.131 0.000 1.044 126 F CB 1.166 40.217 39.000 0.084 0.000 1.135 126 F HN 0.279 nan 8.300 nan 0.000 0.461 127 I N -0.245 120.367 120.570 0.070 0.000 2.750 127 I HA 0.891 5.060 4.170 -0.002 0.000 0.308 127 I C -1.340 174.698 176.117 -0.132 0.000 1.016 127 I CA -0.583 60.656 61.300 -0.102 0.000 1.098 127 I CB 2.299 40.121 38.000 -0.298 0.000 1.279 127 I HN 0.471 nan 8.210 nan 0.000 0.454 128 D N 1.576 121.929 120.400 -0.079 0.000 2.728 128 D HA 0.390 5.029 4.640 -0.002 0.000 0.249 128 D C -1.905 174.439 176.300 0.074 0.000 1.225 128 D CA -0.338 53.743 54.000 0.134 0.000 0.748 128 D CB 1.371 42.270 40.800 0.165 0.000 1.326 128 D HN 0.524 nan 8.370 nan 0.000 0.426 129 Y N 0.680 121.154 120.300 0.290 0.000 2.376 129 Y HA 0.662 5.211 4.550 -0.001 0.000 0.325 129 Y C 0.117 176.115 175.900 0.165 0.000 1.199 129 Y CA -0.417 57.822 58.100 0.232 0.000 1.206 129 Y CB 1.337 39.936 38.460 0.232 0.000 1.229 129 Y HN 0.222 nan 8.280 nan 0.000 0.480 130 I N 1.843 122.595 120.570 0.303 0.000 2.498 130 I HA 0.694 4.863 4.170 -0.002 0.000 0.290 130 I C 0.099 176.234 176.117 0.031 0.000 1.032 130 I CA -0.241 61.125 61.300 0.109 0.000 1.073 130 I CB 1.733 39.722 38.000 -0.018 0.000 1.251 130 I HN 0.797 nan 8.210 nan 0.000 0.426 131 G N 6.650 115.374 108.800 -0.126 0.000 2.346 131 G HA2 0.066 4.025 3.960 -0.002 0.000 0.294 131 G HA3 0.066 4.025 3.960 -0.002 0.000 0.294 131 G C -3.198 171.417 174.900 -0.475 0.000 1.294 131 G CA -0.965 43.851 45.100 -0.473 0.000 0.962 131 G HN 0.392 nan 8.290 nan 0.000 0.508 132 P HA 0.518 nan 4.420 nan 0.000 0.271 132 P C -0.030 177.018 177.300 -0.419 0.000 1.216 132 P CA -0.110 62.485 63.100 -0.843 0.000 0.776 132 P CB 0.851 32.309 31.700 -0.403 0.000 0.881 133 L N 3.181 124.207 121.223 -0.328 0.000 2.397 133 L HA 0.509 4.848 4.340 -0.002 0.000 0.266 133 L C -2.033 174.860 176.870 0.039 0.000 1.040 133 L CA -2.556 52.172 54.840 -0.186 0.000 0.800 133 L CB 0.382 42.197 42.059 -0.408 0.000 1.324 133 L HN 0.204 nan 8.230 nan 0.000 0.469 134 P HA 0.132 nan 4.420 nan 0.000 0.269 134 P C -2.546 174.976 177.300 0.371 0.000 1.209 134 P CA -0.969 62.256 63.100 0.208 0.000 0.776 134 P CB -0.250 31.571 31.700 0.202 0.000 0.876 135 P HA 0.049 nan 4.420 nan 0.000 0.263 135 P C -0.396 176.973 177.300 0.116 0.000 1.195 135 P CA 0.547 63.756 63.100 0.183 0.000 0.762 135 P CB 0.344 32.096 31.700 0.086 0.000 0.799 136 S N 3.237 118.930 115.700 -0.012 0.000 2.707 136 S HA 0.149 4.618 4.470 -0.002 0.000 0.303 136 S C -0.063 174.399 174.600 -0.230 0.000 1.132 136 S CA -0.401 57.625 58.200 -0.291 0.000 1.046 136 S CB -0.007 62.572 63.200 -1.035 0.000 1.004 136 S HN 0.460 nan 8.310 nan 0.000 0.483 137 Q N 2.868 122.550 119.800 -0.197 0.000 2.411 137 Q HA -0.264 4.075 4.340 -0.002 0.000 0.305 137 Q C 0.983 176.847 176.000 -0.226 0.000 1.273 137 Q CA 0.992 56.655 55.803 -0.233 0.000 0.895 137 Q CB -1.857 26.620 28.738 -0.436 0.000 1.198 137 Q HN 1.551 nan 8.270 nan 0.000 0.470 138 G N -2.042 106.644 108.800 -0.190 0.000 2.175 138 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.244 138 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.244 138 G C -0.331 174.375 174.900 -0.324 0.000 0.982 138 G CA 0.256 45.188 45.100 -0.279 0.000 0.641 138 G HN 0.359 nan 8.290 nan 0.000 0.527 139 Y N -0.850 119.462 120.300 0.020 0.000 2.420 139 Y HA 0.733 5.283 4.550 -0.000 0.000 0.334 139 Y C 1.337 177.451 175.900 0.356 0.000 1.094 139 Y CA -0.745 57.458 58.100 0.171 0.000 1.126 139 Y CB 1.559 40.113 38.460 0.157 0.000 1.217 139 Y HN -0.038 nan 8.280 nan 0.000 0.462 140 L N 0.823 122.449 121.223 0.672 0.000 2.948 140 L HA 0.297 4.636 4.340 -0.002 0.000 0.259 140 L C -0.857 176.276 176.870 0.437 0.000 1.136 140 L CA 0.046 55.226 54.840 0.566 0.000 0.959 140 L CB 0.573 42.898 42.059 0.443 0.000 1.370 140 L HN 0.583 nan 8.230 nan 0.000 0.552 141 Y N -1.264 119.306 120.300 0.450 0.000 2.665 141 Y HA 0.603 5.151 4.550 -0.002 0.000 0.336 141 Y C -0.393 175.704 175.900 0.327 0.000 1.085 141 Y CA -1.143 57.137 58.100 0.300 0.000 1.096 141 Y CB 2.289 40.929 38.460 0.301 0.000 1.301 141 Y HN -0.498 nan 8.280 nan 0.000 0.493 142 V N 2.464 122.595 119.914 0.362 0.000 2.531 142 V HA 0.287 4.406 4.120 -0.002 0.000 0.301 142 V C -1.076 175.117 176.094 0.164 0.000 1.034 142 V CA -0.731 61.705 62.300 0.227 0.000 0.865 142 V CB 1.765 33.601 31.823 0.022 0.000 0.995 142 V HN 0.466 nan 8.190 nan 0.000 0.424 143 L N 6.737 127.995 121.223 0.058 0.000 2.281 143 L HA 0.545 4.884 4.340 -0.002 0.000 0.285 143 L C -0.316 176.515 176.870 -0.065 0.000 1.074 143 L CA 0.448 55.134 54.840 -0.256 0.000 0.817 143 L CB 1.282 43.195 42.059 -0.244 0.000 1.168 143 L HN 0.456 nan 8.230 nan 0.000 0.434 144 V N 6.361 126.220 119.914 -0.091 0.000 2.370 144 V HA 0.446 4.565 4.120 -0.002 0.000 0.279 144 V C -0.329 175.775 176.094 0.016 0.000 1.029 144 V CA -0.549 61.735 62.300 -0.026 0.000 0.870 144 V CB 1.618 33.426 31.823 -0.026 0.000 0.984 144 V HN 0.531 nan 8.190 nan 0.000 0.451 145 V N 6.008 125.970 119.914 0.079 0.000 2.444 145 V HA 0.514 4.633 4.120 -0.002 0.000 0.294 145 V C -0.344 175.836 176.094 0.143 0.000 1.022 145 V CA -0.567 61.804 62.300 0.119 0.000 0.850 145 V CB 1.922 33.829 31.823 0.139 0.000 0.992 145 V HN 0.567 nan 8.190 nan 0.000 0.426 146 V N 3.577 123.575 119.914 0.140 0.000 2.444 146 V HA 0.349 4.468 4.120 -0.002 0.000 0.294 146 V C -0.350 175.888 176.094 0.240 0.000 1.022 146 V CA -0.641 61.731 62.300 0.120 0.000 0.850 146 V CB 2.038 33.889 31.823 0.046 0.000 0.992 146 V HN 0.994 nan 8.190 nan 0.000 0.426 147 D N 3.665 124.201 120.400 0.227 0.000 2.351 147 D HA 0.364 5.003 4.640 -0.002 0.000 0.251 147 D C 1.284 177.767 176.300 0.304 0.000 1.137 147 D CA 0.721 54.959 54.000 0.396 0.000 0.879 147 D CB 1.892 42.939 40.800 0.412 0.000 1.181 147 D HN 0.547 nan 8.370 nan 0.000 0.448 148 G N 3.564 112.611 108.800 0.411 0.000 2.414 148 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.215 148 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.215 148 G C 1.326 176.306 174.900 0.134 0.000 1.188 148 G CA 0.425 45.715 45.100 0.316 0.000 0.783 148 G HN 0.544 nan 8.290 nan 0.000 0.537 149 M N 1.837 121.508 119.600 0.117 0.000 2.067 149 M HA -0.097 4.382 4.480 -0.002 0.000 0.260 149 M C 2.659 178.966 176.300 0.012 0.000 1.069 149 M CA 2.546 57.871 55.300 0.042 0.000 1.117 149 M CB -1.067 31.537 32.600 0.007 0.000 1.334 149 M HN 0.391 nan 8.290 nan 0.000 0.407 150 T N -3.219 111.337 114.554 0.003 0.000 3.035 150 T HA 0.257 4.606 4.350 -0.002 0.000 0.259 150 T C 1.491 176.192 174.700 0.002 0.000 1.078 150 T CA 1.040 63.129 62.100 -0.018 0.000 1.132 150 T CB -0.368 68.459 68.868 -0.068 0.000 0.900 150 T HN 0.667 nan 8.240 nan 0.000 0.480 151 G N 1.031 109.835 108.800 0.007 0.000 2.148 151 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.254 151 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.254 151 G C -0.106 174.742 174.900 -0.085 0.000 0.981 151 G CA -0.001 45.075 45.100 -0.041 0.000 0.670 151 G HN 0.641 nan 8.290 nan 0.000 0.528 152 F N 2.180 121.985 119.950 -0.241 0.000 2.484 152 F HA 0.521 5.047 4.527 -0.002 0.000 0.360 152 F C 0.823 176.304 175.800 -0.532 0.000 1.101 152 F CA 0.882 58.610 58.000 -0.453 0.000 1.251 152 F CB 0.979 39.589 39.000 -0.651 0.000 1.132 152 F HN 0.015 nan 8.300 nan 0.000 0.570 153 T N 5.880 119.901 114.554 -0.888 0.000 2.829 153 T HA 0.283 4.632 4.350 -0.002 0.000 0.280 153 T C -1.084 173.230 174.700 -0.643 0.000 0.999 153 T CA -0.411 61.361 62.100 -0.546 0.000 0.983 153 T CB 0.800 69.412 68.868 -0.427 0.000 0.968 153 T HN 0.429 nan 8.240 nan 0.000 0.446 154 W N 3.361 124.555 121.300 -0.176 0.000 2.702 154 W HA 0.621 5.280 4.660 -0.002 0.000 0.331 154 W C -1.114 175.187 176.519 -0.364 0.000 1.049 154 W CA -0.893 56.311 57.345 -0.234 0.000 1.230 154 W CB 1.445 30.847 29.460 -0.097 0.000 1.408 154 W HN 0.357 nan 8.180 nan 0.000 0.492 155 L N 3.192 124.205 121.223 -0.350 0.000 2.365 155 L HA 0.526 4.865 4.340 -0.002 0.000 0.273 155 L C -1.381 175.106 176.870 -0.638 0.000 1.000 155 L CA -1.112 53.520 54.840 -0.346 0.000 0.819 155 L CB 1.679 43.617 42.059 -0.202 0.000 1.284 155 L HN 0.223 nan 8.230 nan 0.000 0.418 156 Y N 2.329 122.651 120.300 0.036 0.000 2.373 156 Y HA 0.415 4.964 4.550 -0.002 0.000 0.336 156 Y C -2.334 173.602 175.900 0.060 0.000 0.979 156 Y CA -2.566 55.547 58.100 0.023 0.000 1.080 156 Y CB 1.901 40.379 38.460 0.030 0.000 1.190 156 Y HN 0.338 nan 8.280 nan 0.000 0.446 157 P HA 0.174 nan 4.420 nan 0.000 0.276 157 P C -0.353 177.067 177.300 0.200 0.000 1.230 157 P CA -0.064 63.109 63.100 0.122 0.000 0.776 157 P CB 1.568 33.056 31.700 -0.353 0.000 0.888 158 T N -0.863 113.997 114.554 0.510 0.000 2.887 158 T HA 0.420 4.769 4.350 -0.002 0.000 0.292 158 T C 0.698 175.781 174.700 0.638 0.000 1.087 158 T CA -0.818 61.617 62.100 0.559 0.000 1.009 158 T CB 1.860 70.993 68.868 0.441 0.000 1.203 158 T HN 0.199 nan 8.240 nan 0.000 0.518 159 K N 0.031 120.667 120.400 0.394 0.000 2.379 159 K HA 0.566 4.885 4.320 -0.002 0.000 0.194 159 K C 0.561 177.222 176.600 0.102 0.000 1.031 159 K CA 0.167 56.592 56.287 0.230 0.000 1.037 159 K CB 0.540 33.074 32.500 0.057 0.000 0.824 159 K HN 0.769 nan 8.250 nan 0.000 0.516 160 A N 1.380 124.146 122.820 -0.090 0.000 2.612 160 A HA 0.400 4.719 4.320 -0.002 0.000 0.293 160 A C -2.805 174.276 177.584 -0.837 0.000 1.075 160 A CA -1.159 50.583 52.037 -0.491 0.000 0.680 160 A CB 1.206 20.032 19.000 -0.290 0.000 1.279 160 A HN -0.158 nan 8.150 nan 0.000 0.411 161 P HA 0.218 nan 4.420 nan 0.000 0.208 161 P C -0.240 176.503 177.300 -0.928 0.000 1.837 161 P CA 0.110 62.246 63.100 -1.605 0.000 0.953 161 P CB -0.147 30.698 31.700 -1.426 0.000 1.870 162 S N -1.328 114.038 115.700 -0.556 0.000 2.638 162 S HA 0.345 4.814 4.470 -0.002 0.000 0.298 162 S C 1.336 175.825 174.600 -0.185 0.000 1.111 162 S CA -0.331 57.680 58.200 -0.314 0.000 1.027 162 S CB 0.560 63.635 63.200 -0.209 0.000 1.064 162 S HN 0.019 nan 8.310 nan 0.000 0.525 163 T N 1.906 116.380 114.554 -0.133 0.000 2.721 163 T HA -0.176 4.173 4.350 -0.002 0.000 0.268 163 T C 2.062 176.762 174.700 0.001 0.000 1.038 163 T CA 2.191 64.270 62.100 -0.036 0.000 1.145 163 T CB -0.680 68.210 68.868 0.036 0.000 0.858 163 T HN 0.886 nan 8.240 nan 0.000 0.459 164 S N 1.055 116.744 115.700 -0.018 0.000 2.446 164 S HA 0.254 4.723 4.470 -0.002 0.000 0.225 164 S C 2.290 176.890 174.600 -0.000 0.000 1.016 164 S CA 0.619 58.816 58.200 -0.006 0.000 0.943 164 S CB -0.264 62.935 63.200 -0.001 0.000 0.786 164 S HN 0.475 nan 8.310 nan 0.000 0.508 165 A N 1.284 124.109 122.820 0.007 0.000 2.016 165 A HA 0.116 4.435 4.320 -0.002 0.000 0.217 165 A C 2.267 179.913 177.584 0.104 0.000 1.162 165 A CA 1.573 53.650 52.037 0.067 0.000 0.662 165 A CB -1.222 17.819 19.000 0.069 0.000 0.812 165 A HN 0.571 nan 8.150 nan 0.000 0.450 166 T N -0.454 114.160 114.554 0.101 0.000 2.732 166 T HA -0.088 4.261 4.350 -0.002 0.000 0.261 166 T C 1.895 176.524 174.700 -0.118 0.000 1.040 166 T CA 1.515 63.662 62.100 0.078 0.000 1.145 166 T CB -0.436 68.485 68.868 0.088 0.000 0.866 166 T HN 0.109 nan 8.240 nan 0.000 0.427 167 V N 1.862 121.663 119.914 -0.190 0.000 2.332 167 V HA -0.204 3.915 4.120 -0.002 0.000 0.248 167 V C 2.539 178.492 176.094 -0.235 0.000 1.055 167 V CA 1.827 63.849 62.300 -0.465 0.000 1.038 167 V CB -0.570 31.032 31.823 -0.368 0.000 0.651 167 V HN 0.457 nan 8.190 nan 0.000 0.450 168 K N -0.127 120.215 120.400 -0.097 0.000 2.032 168 K HA -0.199 4.120 4.320 -0.002 0.000 0.209 168 K C 2.329 178.871 176.600 -0.097 0.000 1.048 168 K CA 2.096 58.359 56.287 -0.041 0.000 0.927 168 K CB -0.251 32.257 32.500 0.014 0.000 0.712 168 K HN 0.425 nan 8.250 nan 0.000 0.441 169 S N 0.909 116.522 115.700 -0.146 0.000 2.357 169 S HA -0.004 4.465 4.470 -0.002 0.000 0.221 169 S C 1.774 176.087 174.600 -0.479 0.000 1.031 169 S CA 0.934 58.924 58.200 -0.349 0.000 0.982 169 S CB -0.146 62.900 63.200 -0.257 0.000 0.853 169 S HN 0.274 nan 8.310 nan 0.000 0.458 170 L N 1.749 122.794 121.223 -0.298 0.000 2.265 170 L HA -0.086 4.253 4.340 -0.002 0.000 0.215 170 L C 1.962 178.850 176.870 0.029 0.000 1.117 170 L CA 0.631 55.374 54.840 -0.162 0.000 0.782 170 L CB -0.597 41.344 42.059 -0.197 0.000 0.914 170 L HN 0.268 nan 8.230 nan 0.000 0.441 171 N N -0.294 118.418 118.700 0.021 0.000 2.188 171 N HA -0.122 4.617 4.740 -0.002 0.000 0.184 171 N C 1.868 177.390 175.510 0.020 0.000 1.018 171 N CA 1.013 54.142 53.050 0.131 0.000 0.858 171 N CB -0.189 38.375 38.487 0.128 0.000 0.989 171 N HN 0.079 nan 8.380 nan 0.000 0.426 172 V N 1.225 121.083 119.914 -0.093 0.000 2.237 172 V HA -0.179 3.940 4.120 -0.002 0.000 0.245 172 V C 2.376 178.426 176.094 -0.074 0.000 1.046 172 V CA 1.195 63.443 62.300 -0.086 0.000 1.007 172 V CB -0.693 31.047 31.823 -0.139 0.000 0.638 172 V HN 0.209 nan 8.190 nan 0.000 0.445 173 L N 1.237 122.355 121.223 -0.174 0.000 2.042 173 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 173 L C 2.492 179.319 176.870 -0.072 0.000 1.076 173 L CA 2.781 57.541 54.840 -0.133 0.000 0.749 173 L CB -1.047 40.899 42.059 -0.188 0.000 0.893 173 L HN 0.591 nan 8.230 nan 0.000 0.432 174 T N -4.328 110.234 114.554 0.013 0.000 3.160 174 T HA 0.018 4.367 4.350 -0.002 0.000 0.257 174 T C 1.693 176.376 174.700 -0.028 0.000 1.147 174 T CA 0.858 62.969 62.100 0.019 0.000 1.064 174 T CB -0.462 68.462 68.868 0.094 0.000 0.949 174 T HN 0.292 nan 8.240 nan 0.000 0.526 175 S N 0.360 116.049 115.700 -0.017 0.000 2.496 175 S HA 0.324 4.793 4.470 -0.002 0.000 0.224 175 S C 1.563 176.149 174.600 -0.025 0.000 0.996 175 S CA 0.090 58.279 58.200 -0.018 0.000 0.927 175 S CB -0.195 63.008 63.200 0.006 0.000 0.774 175 S HN 0.549 nan 8.310 nan 0.000 0.524 176 I N 0.309 120.859 120.570 -0.032 0.000 2.947 176 I HA 0.283 4.452 4.170 -0.002 0.000 0.263 176 I C 0.665 176.730 176.117 -0.086 0.000 1.130 176 I CA 0.210 61.501 61.300 -0.016 0.000 1.448 176 I CB 0.281 38.306 38.000 0.042 0.000 1.222 176 I HN 0.138 nan 8.210 nan 0.000 0.453 177 A N 0.991 123.732 122.820 -0.133 0.000 2.517 177 A HA 0.725 5.044 4.320 -0.002 0.000 0.297 177 A C -1.116 176.325 177.584 -0.238 0.000 1.050 177 A CA -0.368 51.491 52.037 -0.297 0.000 0.694 177 A CB 1.204 20.048 19.000 -0.259 0.000 1.277 177 A HN 0.099 nan 8.150 nan 0.000 0.400 178 I N 3.543 123.895 120.570 -0.364 0.000 2.378 178 I HA 0.417 4.586 4.170 -0.002 0.000 0.291 178 I C -2.075 173.795 176.117 -0.412 0.000 0.992 178 I CA -2.037 59.081 61.300 -0.303 0.000 1.154 178 I CB 2.256 40.097 38.000 -0.264 0.000 1.315 178 I HN 0.479 nan 8.210 nan 0.000 0.448 179 P HA 0.251 nan 4.420 nan 0.000 0.281 179 P C -0.168 176.931 177.300 -0.335 0.000 1.249 179 P CA -0.556 62.145 63.100 -0.665 0.000 0.810 179 P CB 1.643 32.711 31.700 -1.054 0.000 1.008 180 K N 0.214 120.478 120.400 -0.226 0.000 2.097 180 K HA 0.045 4.364 4.320 -0.002 0.000 0.205 180 K C 0.392 176.930 176.600 -0.105 0.000 1.050 180 K CA 1.114 57.321 56.287 -0.133 0.000 0.938 180 K CB 0.019 32.475 32.500 -0.074 0.000 0.718 180 K HN 0.271 nan 8.250 nan 0.000 0.442 181 V N 1.216 121.048 119.914 -0.136 0.000 2.760 181 V HA 0.329 4.448 4.120 -0.002 0.000 0.309 181 V C -0.774 175.215 176.094 -0.176 0.000 1.077 181 V CA -0.832 61.390 62.300 -0.129 0.000 0.910 181 V CB 2.120 33.893 31.823 -0.084 0.000 1.008 181 V HN 0.041 nan 8.190 nan 0.000 0.424 182 I N 3.232 123.688 120.570 -0.190 0.000 2.412 182 I HA 0.472 4.641 4.170 -0.002 0.000 0.296 182 I C -0.588 175.349 176.117 -0.299 0.000 0.987 182 I CA -0.499 60.709 61.300 -0.153 0.000 1.180 182 I CB 1.558 39.556 38.000 -0.003 0.000 1.340 182 I HN 0.733 nan 8.210 nan 0.000 0.455 183 H N 4.872 123.671 119.070 -0.452 0.000 2.489 183 H HA 0.677 5.232 4.556 -0.002 0.000 0.343 183 H C -0.829 174.313 175.328 -0.311 0.000 1.086 183 H CA -0.281 55.470 56.048 -0.496 0.000 1.198 183 H CB 1.299 30.572 29.762 -0.814 0.000 1.490 183 H HN 0.639 nan 8.280 nan 0.000 0.504 184 S N 2.687 118.033 115.700 -0.590 0.000 2.596 184 S HA 0.306 4.775 4.470 -0.002 0.000 0.270 184 S C -1.004 173.558 174.600 -0.063 0.000 1.155 184 S CA -1.049 57.009 58.200 -0.237 0.000 0.827 184 S CB 1.430 64.401 63.200 -0.382 0.000 1.130 184 S HN 0.747 nan 8.310 nan 0.000 0.467 185 D N 0.249 120.766 120.400 0.195 0.000 2.393 185 D HA 0.123 4.762 4.640 -0.002 0.000 0.246 185 D C 0.195 176.690 176.300 0.324 0.000 1.275 185 D CA -0.403 53.732 54.000 0.226 0.000 0.979 185 D CB 0.010 40.921 40.800 0.185 0.000 1.101 185 D HN 0.598 nan 8.370 nan 0.000 0.505 186 Q N -0.370 119.516 119.800 0.143 0.000 2.294 186 Q HA 0.224 4.563 4.340 -0.002 0.000 0.256 186 Q C 0.570 176.545 176.000 -0.041 0.000 0.907 186 Q CA -0.268 55.549 55.803 0.024 0.000 0.954 186 Q CB 0.069 28.741 28.738 -0.111 0.000 1.102 186 Q HN 0.562 nan 8.270 nan 0.000 0.429 187 G N 0.381 109.187 108.800 0.009 0.000 2.464 187 G HA2 0.073 4.032 3.960 -0.002 0.000 0.231 187 G HA3 0.073 4.032 3.960 -0.002 0.000 0.231 187 G C 1.036 175.727 174.900 -0.347 0.000 1.267 187 G CA 0.305 45.263 45.100 -0.237 0.000 0.863 187 G HN 0.378 nan 8.290 nan 0.000 0.559 188 A N 2.653 125.270 122.820 -0.339 0.000 1.865 188 A HA 0.043 4.362 4.320 -0.002 0.000 0.217 188 A C 2.894 180.276 177.584 -0.338 0.000 1.191 188 A CA 2.850 54.721 52.037 -0.278 0.000 0.623 188 A CB -1.039 17.818 19.000 -0.238 0.000 0.826 188 A HN 1.684 nan 8.150 nan 0.000 0.444 189 A N -1.224 121.269 122.820 -0.545 0.000 1.971 189 A HA -0.124 4.195 4.320 -0.002 0.000 0.222 189 A C 1.721 179.038 177.584 -0.444 0.000 1.182 189 A CA 2.057 53.757 52.037 -0.563 0.000 0.649 189 A CB -0.754 17.799 19.000 -0.744 0.000 0.818 189 A HN 0.584 nan 8.150 nan 0.000 0.458 190 F N -0.704 119.128 119.950 -0.197 0.000 2.731 190 F HA 0.125 4.652 4.527 -0.001 0.000 0.298 190 F C 2.273 178.179 175.800 0.178 0.000 1.106 190 F CA 0.933 58.806 58.000 -0.211 0.000 1.329 190 F CB -0.805 38.157 39.000 -0.064 0.000 1.100 190 F HN 0.265 nan 8.300 nan 0.000 0.592 191 T N -2.956 111.674 114.554 0.126 0.000 3.040 191 T HA 0.125 4.474 4.350 -0.002 0.000 0.250 191 T C 0.932 175.656 174.700 0.041 0.000 1.058 191 T CA 0.195 62.287 62.100 -0.012 0.000 0.988 191 T CB -0.695 68.020 68.868 -0.256 0.000 0.993 191 T HN 0.109 nan 8.240 nan 0.000 0.519 192 S N 2.043 117.791 115.700 0.079 0.000 2.566 192 S HA 0.143 4.611 4.470 -0.002 0.000 0.280 192 S C 1.552 176.245 174.600 0.154 0.000 1.343 192 S CA -0.030 58.222 58.200 0.086 0.000 1.036 192 S CB 0.976 64.222 63.200 0.077 0.000 0.866 192 S HN 0.508 nan 8.310 nan 0.000 0.526 193 S N 1.421 117.186 115.700 0.109 0.000 2.461 193 S HA -0.076 4.393 4.470 -0.002 0.000 0.228 193 S C 1.660 176.345 174.600 0.142 0.000 1.005 193 S CA 0.848 59.118 58.200 0.118 0.000 0.942 193 S CB -1.265 61.980 63.200 0.074 0.000 0.776 193 S HN 0.798 nan 8.310 nan 0.000 0.514 194 T N 2.166 116.806 114.554 0.144 0.000 2.607 194 T HA -0.096 4.253 4.350 -0.002 0.000 0.267 194 T C 1.254 176.104 174.700 0.251 0.000 1.049 194 T CA 1.741 63.940 62.100 0.165 0.000 1.162 194 T CB -0.715 68.237 68.868 0.140 0.000 0.863 194 T HN 0.451 nan 8.240 nan 0.000 0.424 195 F N 1.983 122.019 119.950 0.143 0.000 2.202 195 F HA -0.020 4.506 4.527 -0.002 0.000 0.301 195 F C 2.387 178.356 175.800 0.281 0.000 1.082 195 F CA 0.740 58.864 58.000 0.207 0.000 1.313 195 F CB -0.678 38.434 39.000 0.188 0.000 1.024 195 F HN 0.148 nan 8.300 nan 0.000 0.495 196 A N 0.183 123.173 122.820 0.282 0.000 1.851 196 A HA -0.211 4.108 4.320 -0.002 0.000 0.216 196 A C 2.208 179.839 177.584 0.078 0.000 1.195 196 A CA 1.851 53.992 52.037 0.173 0.000 0.622 196 A CB -0.926 18.182 19.000 0.180 0.000 0.831 196 A HN 0.366 nan 8.150 nan 0.000 0.444 197 E N -1.137 119.121 120.200 0.096 0.000 2.086 197 E HA -0.270 4.079 4.350 -0.002 0.000 0.200 197 E C 1.710 178.329 176.600 0.031 0.000 1.012 197 E CA 1.585 58.020 56.400 0.059 0.000 0.812 197 E CB -0.609 29.139 29.700 0.079 0.000 0.743 197 E HN 0.860 nan 8.360 nan 0.000 0.453 198 W N 1.309 122.535 121.300 -0.124 0.000 2.321 198 W HA -0.246 4.413 4.660 -0.001 0.000 0.306 198 W C 2.374 178.746 176.519 -0.244 0.000 1.217 198 W CA 2.748 59.986 57.345 -0.177 0.000 1.257 198 W CB -0.338 28.996 29.460 -0.210 0.000 1.145 198 W HN 0.079 nan 8.180 nan 0.000 0.509 199 A N 0.145 122.838 122.820 -0.212 0.000 1.897 199 A HA -0.155 4.164 4.320 -0.002 0.000 0.215 199 A C 2.007 179.397 177.584 -0.324 0.000 1.181 199 A CA 1.759 53.557 52.037 -0.397 0.000 0.620 199 A CB -0.965 17.899 19.000 -0.228 0.000 0.821 199 A HN 0.355 nan 8.150 nan 0.000 0.443 200 K N 0.001 120.293 120.400 -0.180 0.000 2.074 200 K HA -0.228 4.091 4.320 -0.002 0.000 0.209 200 K C 1.837 178.329 176.600 -0.181 0.000 1.048 200 K CA 1.849 58.056 56.287 -0.132 0.000 0.926 200 K CB -0.210 32.252 32.500 -0.063 0.000 0.713 200 K HN 0.583 nan 8.250 nan 0.000 0.444 201 E N -0.247 119.816 120.200 -0.228 0.000 2.171 201 E HA -0.188 4.161 4.350 -0.002 0.000 0.197 201 E C 1.391 177.811 176.600 -0.300 0.000 0.997 201 E CA 1.259 57.512 56.400 -0.244 0.000 0.810 201 E CB 0.141 29.677 29.700 -0.275 0.000 0.738 201 E HN 0.252 nan 8.360 nan 0.000 0.467 202 R N -1.437 118.817 120.500 -0.411 0.000 2.432 202 R HA 0.165 4.504 4.340 -0.002 0.000 0.260 202 R C 0.896 177.020 176.300 -0.292 0.000 0.935 202 R CA 0.452 56.311 56.100 -0.401 0.000 1.080 202 R CB 1.059 30.992 30.300 -0.612 0.000 1.155 202 R HN 0.177 nan 8.270 nan 0.000 0.531 203 G N 1.593 110.256 108.800 -0.229 0.000 2.168 203 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.257 203 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.257 203 G C 0.211 175.019 174.900 -0.154 0.000 0.997 203 G CA 0.081 45.083 45.100 -0.163 0.000 0.708 203 G HN 0.289 nan 8.290 nan 0.000 0.520 204 I N 0.928 121.375 120.570 -0.205 0.000 2.471 204 I HA 0.246 4.415 4.170 -0.002 0.000 0.286 204 I C 0.813 176.884 176.117 -0.076 0.000 1.079 204 I CA -0.734 60.464 61.300 -0.169 0.000 1.398 204 I CB 0.699 38.554 38.000 -0.241 0.000 1.403 204 I HN 0.276 nan 8.210 nan 0.000 0.530 205 H N 7.175 126.164 119.070 -0.135 0.000 2.527 205 H HA 0.469 5.025 4.556 -0.002 0.000 0.321 205 H C -0.962 174.291 175.328 -0.124 0.000 1.087 205 H CA -0.403 55.581 56.048 -0.107 0.000 1.337 205 H CB 0.850 30.559 29.762 -0.087 0.000 1.440 205 H HN 0.436 nan 8.280 nan 0.000 0.490 206 L N 4.401 125.311 121.223 -0.522 0.000 2.350 206 L HA 0.350 4.689 4.340 -0.002 0.000 0.275 206 L C 0.187 176.482 176.870 -0.959 0.000 1.099 206 L CA -0.245 54.222 54.840 -0.622 0.000 0.808 206 L CB 1.043 42.923 42.059 -0.298 0.000 1.149 206 L HN 0.718 nan 8.230 nan 0.000 0.442 207 E N 2.425 122.025 120.200 -0.999 0.000 2.291 207 E HA 0.425 4.774 4.350 -0.002 0.000 0.276 207 E C -1.877 174.155 176.600 -0.946 0.000 0.896 207 E CA -0.576 55.377 56.400 -0.744 0.000 0.774 207 E CB 1.553 31.025 29.700 -0.379 0.000 1.227 207 E HN 0.278 nan 8.360 nan 0.000 0.413 208 F N 2.099 121.920 119.950 -0.214 0.000 2.467 208 F HA 0.278 4.803 4.527 -0.002 0.000 0.336 208 F C 0.577 176.289 175.800 -0.146 0.000 1.123 208 F CA -0.793 57.069 58.000 -0.230 0.000 0.964 208 F CB 1.984 40.936 39.000 -0.080 0.000 1.136 208 F HN 0.303 nan 8.300 nan 0.000 0.447 209 S N 0.830 116.515 115.700 -0.026 0.000 2.549 209 S HA 0.279 4.748 4.470 -0.002 0.000 0.283 209 S C 0.277 174.968 174.600 0.152 0.000 1.320 209 S CA -0.752 57.553 58.200 0.176 0.000 1.058 209 S CB 0.475 63.841 63.200 0.277 0.000 0.882 209 S HN 0.762 nan 8.310 nan 0.000 0.498 210 T N 0.854 115.494 114.554 0.143 0.000 2.932 210 T HA 0.322 4.670 4.350 -0.002 0.000 0.312 210 T C -2.647 172.102 174.700 0.081 0.000 1.071 210 T CA -1.303 60.863 62.100 0.109 0.000 1.128 210 T CB -0.616 68.320 68.868 0.112 0.000 0.984 210 T HN 0.516 nan 8.240 nan 0.000 0.549 211 P HA 0.122 nan 4.420 nan 0.000 0.265 211 P C -0.132 177.210 177.300 0.069 0.000 1.193 211 P CA 0.056 63.112 63.100 -0.074 0.000 0.765 211 P CB -0.210 31.458 31.700 -0.054 0.000 0.823 212 Y N -2.802 117.531 120.300 0.056 0.000 4.784 212 Y HA -0.369 4.180 4.550 -0.002 0.000 0.278 212 Y C 1.666 177.600 175.900 0.056 0.000 0.980 212 Y CA 1.616 59.746 58.100 0.050 0.000 1.845 212 Y CB -3.077 35.404 38.460 0.036 0.000 1.177 212 Y HN 0.654 nan 8.280 nan 0.000 0.460 219 K N -0.391 119.938 120.400 -0.119 0.000 2.059 219 K HA -0.135 4.184 4.320 -0.002 0.000 0.212 219 K C 2.505 179.007 176.600 -0.164 0.000 1.050 219 K CA 2.495 58.710 56.287 -0.120 0.000 0.927 219 K CB -0.466 31.974 32.500 -0.100 0.000 0.714 219 K HN 0.223 nan 8.250 nan 0.000 0.447 220 V N 1.117 120.878 119.914 -0.257 0.000 2.261 220 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 220 V C 2.042 177.992 176.094 -0.240 0.000 1.047 220 V CA 2.160 64.254 62.300 -0.344 0.000 1.015 220 V CB -0.552 30.825 31.823 -0.743 0.000 0.642 220 V HN 0.362 nan 8.190 nan 0.000 0.446 221 E N -0.095 119.982 120.200 -0.205 0.000 2.110 221 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 221 E C 2.372 178.915 176.600 -0.095 0.000 0.988 221 E CA 1.013 57.338 56.400 -0.125 0.000 0.804 221 E CB -0.315 29.329 29.700 -0.093 0.000 0.745 221 E HN 0.455 nan 8.360 nan 0.000 0.458 222 R N 0.276 120.717 120.500 -0.098 0.000 2.091 222 R HA -0.164 4.175 4.340 -0.002 0.000 0.238 222 R C 2.158 178.402 176.300 -0.093 0.000 1.136 222 R CA 1.463 57.512 56.100 -0.085 0.000 0.959 222 R CB -0.176 30.075 30.300 -0.081 0.000 0.856 222 R HN -0.059 nan 8.270 nan 0.000 0.437 223 K N 0.894 121.227 120.400 -0.112 0.000 2.032 223 K HA -0.110 4.209 4.320 -0.002 0.000 0.209 223 K C 1.662 178.198 176.600 -0.107 0.000 1.048 223 K CA 1.527 57.742 56.287 -0.120 0.000 0.927 223 K CB -0.297 32.122 32.500 -0.136 0.000 0.712 223 K HN 0.116 nan 8.250 nan 0.000 0.441 224 N N -0.064 118.580 118.700 -0.092 0.000 2.149 224 N HA -0.167 4.572 4.740 -0.002 0.000 0.188 224 N C 1.797 177.270 175.510 -0.063 0.000 1.019 224 N CA 1.470 54.480 53.050 -0.067 0.000 0.857 224 N CB -0.480 37.981 38.487 -0.043 0.000 0.997 224 N HN 0.237 nan 8.380 nan 0.000 0.426 225 S N 1.046 116.708 115.700 -0.064 0.000 2.355 225 S HA -0.129 4.340 4.470 -0.002 0.000 0.222 225 S C 1.289 175.847 174.600 -0.070 0.000 1.031 225 S CA 1.258 59.423 58.200 -0.059 0.000 0.993 225 S CB -0.216 62.952 63.200 -0.053 0.000 0.859 225 S HN 0.135 nan 8.310 nan 0.000 0.453 226 D N 1.211 121.561 120.400 -0.082 0.000 2.133 226 D HA -0.098 4.541 4.640 -0.002 0.000 0.195 226 D C 1.795 178.033 176.300 -0.104 0.000 0.997 226 D CA 1.419 55.363 54.000 -0.094 0.000 0.840 226 D CB -0.413 40.321 40.800 -0.111 0.000 0.947 226 D HN 0.486 nan 8.370 nan 0.000 0.452 227 I N 0.587 121.092 120.570 -0.109 0.000 2.142 227 I HA -0.261 3.908 4.170 -0.002 0.000 0.240 227 I C 2.245 178.298 176.117 -0.108 0.000 1.078 227 I CA 1.191 62.421 61.300 -0.117 0.000 1.343 227 I CB -0.162 37.768 38.000 -0.116 0.000 1.046 227 I HN -0.074 nan 8.210 nan 0.000 0.405 228 K N 0.435 120.779 120.400 -0.093 0.000 2.074 228 K HA -0.205 4.114 4.320 -0.002 0.000 0.209 228 K C 2.291 178.839 176.600 -0.087 0.000 1.048 228 K CA 1.506 57.739 56.287 -0.091 0.000 0.926 228 K CB -0.224 32.234 32.500 -0.070 0.000 0.713 228 K HN 0.300 nan 8.250 nan 0.000 0.444 229 R N 0.328 120.782 120.500 -0.077 0.000 2.062 229 R HA -0.066 4.273 4.340 -0.002 0.000 0.229 229 R C 2.373 178.631 176.300 -0.070 0.000 1.128 229 R CA 0.870 56.930 56.100 -0.067 0.000 0.960 229 R CB -0.525 29.739 30.300 -0.059 0.000 0.855 229 R HN 0.120 nan 8.270 nan 0.000 0.432 230 L N 1.516 122.690 121.223 -0.082 0.000 2.131 230 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 230 L C 1.943 178.768 176.870 -0.075 0.000 1.092 230 L CA 1.450 56.240 54.840 -0.084 0.000 0.759 230 L CB -0.438 41.555 42.059 -0.110 0.000 0.903 230 L HN 0.127 nan 8.230 nan 0.000 0.435 231 L N -1.093 120.077 121.223 -0.089 0.000 1.994 231 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 231 L C 2.379 179.207 176.870 -0.070 0.000 1.071 231 L CA 2.005 56.791 54.840 -0.091 0.000 0.745 231 L CB -1.022 40.948 42.059 -0.149 0.000 0.892 231 L HN 0.317 nan 8.230 nan 0.000 0.431 232 T N -1.129 113.380 114.554 -0.076 0.000 2.699 232 T HA -0.276 4.073 4.350 -0.002 0.000 0.268 232 T C 1.780 176.461 174.700 -0.033 0.000 1.036 232 T CA 1.626 63.692 62.100 -0.056 0.000 1.147 232 T CB -0.297 68.538 68.868 -0.055 0.000 0.862 232 T HN 0.076 nan 8.240 nan 0.000 0.446 233 K N 0.993 121.373 120.400 -0.033 0.000 2.281 233 K HA 0.046 4.365 4.320 -0.002 0.000 0.203 233 K C 1.667 178.263 176.600 -0.006 0.000 1.046 233 K CA 1.159 57.434 56.287 -0.020 0.000 0.938 233 K CB -0.343 32.141 32.500 -0.027 0.000 0.737 233 K HN 0.442 nan 8.250 nan 0.000 0.458 234 L N -0.796 120.426 121.223 -0.001 0.000 2.730 234 L HA 0.144 4.483 4.340 -0.002 0.000 0.236 234 L C 1.648 178.545 176.870 0.044 0.000 1.061 234 L CA 0.007 54.860 54.840 0.022 0.000 0.898 234 L CB -0.379 41.696 42.059 0.026 0.000 1.270 234 L HN 0.070 nan 8.230 nan 0.000 0.500 235 L N -0.684 120.563 121.223 0.041 0.000 2.127 235 L HA -0.006 4.333 4.340 -0.002 0.000 0.211 235 L C 1.222 178.123 176.870 0.052 0.000 1.089 235 L CA 1.151 56.032 54.840 0.068 0.000 0.757 235 L CB -1.096 40.981 42.059 0.029 0.000 0.899 235 L HN -0.086 nan 8.230 nan 0.000 0.434 236 V N 1.775 121.704 119.914 0.026 0.000 2.617 236 V HA 0.347 4.466 4.120 -0.002 0.000 0.304 236 V C 1.615 177.727 176.094 0.029 0.000 1.040 236 V CA 1.071 63.384 62.300 0.021 0.000 1.149 236 V CB 0.196 32.024 31.823 0.008 0.000 0.914 236 V HN 0.954 nan 8.190 nan 0.000 0.487 237 G N 5.686 114.503 108.800 0.029 0.000 2.320 237 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.242 237 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.242 237 G C 0.434 175.358 174.900 0.040 0.000 1.033 237 G CA 0.512 45.630 45.100 0.030 0.000 0.620 237 G HN 1.454 nan 8.290 nan 0.000 0.517 238 R N -0.594 119.938 120.500 0.054 0.000 2.593 238 R HA 0.375 4.713 4.340 -0.002 0.000 0.258 238 R C -1.971 174.394 176.300 0.107 0.000 1.410 238 R CA -0.624 55.518 56.100 0.070 0.000 1.537 238 R CB 0.927 31.267 30.300 0.066 0.000 1.362 238 R HN 0.230 nan 8.270 nan 0.000 0.734 239 P HA -0.097 nan 4.420 nan 0.000 0.229 239 P C 0.335 177.794 177.300 0.266 0.000 1.150 239 P CA 1.064 64.259 63.100 0.158 0.000 0.765 239 P CB 0.356 32.120 31.700 0.106 0.000 0.783 240 T N -1.472 113.190 114.554 0.181 0.000 3.023 240 T HA 0.056 4.405 4.350 -0.002 0.000 0.249 240 T C 1.913 176.639 174.700 0.043 0.000 1.050 240 T CA 0.966 63.139 62.100 0.120 0.000 1.088 240 T CB -0.155 68.746 68.868 0.055 0.000 0.946 240 T HN 0.185 nan 8.240 nan 0.000 0.480 241 K N 2.180 122.636 120.400 0.093 0.000 2.522 241 K HA 0.066 4.385 4.320 -0.002 0.000 0.194 241 K C 1.682 178.350 176.600 0.113 0.000 1.026 241 K CA 0.211 56.538 56.287 0.066 0.000 1.119 241 K CB -1.602 30.942 32.500 0.072 0.000 0.856 241 K HN 0.826 nan 8.250 nan 0.000 0.513 242 W N -1.357 119.997 121.300 0.091 0.000 2.402 242 W HA -0.219 4.440 4.660 -0.001 0.000 0.286 242 W C 1.583 178.154 176.519 0.085 0.000 1.221 242 W CA 0.827 58.214 57.345 0.069 0.000 1.257 242 W CB -0.767 28.720 29.460 0.045 0.000 1.120 242 W HN 0.396 nan 8.180 nan 0.000 0.551 243 Y N 3.081 123.100 120.300 -0.468 0.000 2.040 243 Y HA -0.345 4.205 4.550 -0.000 0.000 0.275 243 Y C 2.107 177.945 175.900 -0.105 0.000 1.171 243 Y CA 2.926 60.795 58.100 -0.386 0.000 1.123 243 Y CB -0.731 37.468 38.460 -0.435 0.000 0.963 243 Y HN -0.163 nan 8.280 nan 0.000 0.493 244 D N -0.060 120.439 120.400 0.165 0.000 2.218 244 D HA -0.149 4.490 4.640 -0.002 0.000 0.204 244 D C 1.925 178.251 176.300 0.043 0.000 0.976 244 D CA 1.375 55.448 54.000 0.121 0.000 0.853 244 D CB -0.271 40.600 40.800 0.117 0.000 0.939 244 D HN 0.430 nan 8.370 nan 0.000 0.481 245 L N -0.177 121.084 121.223 0.064 0.000 2.509 245 L HA 0.089 4.428 4.340 -0.002 0.000 0.222 245 L C 1.994 178.875 176.870 0.019 0.000 1.123 245 L CA -0.005 54.870 54.840 0.058 0.000 0.856 245 L CB -0.040 42.075 42.059 0.094 0.000 0.985 245 L HN 0.033 nan 8.230 nan 0.000 0.456 246 L N 0.280 121.499 121.223 -0.008 0.000 2.081 246 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 246 L C -0.214 176.602 176.870 -0.090 0.000 1.080 246 L CA 1.664 56.471 54.840 -0.055 0.000 0.754 246 L CB -1.660 40.327 42.059 -0.121 0.000 0.893 246 L HN 0.247 nan 8.230 nan 0.000 0.433 247 P HA -0.183 nan 4.420 nan 0.000 0.214 247 P C 1.967 179.242 177.300 -0.043 0.000 1.163 247 P CA 1.232 64.300 63.100 -0.053 0.000 0.883 247 P CB 0.009 31.697 31.700 -0.019 0.000 0.788 248 V N -0.319 119.585 119.914 -0.017 0.000 2.427 248 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 248 V C 2.184 178.215 176.094 -0.105 0.000 1.051 248 V CA 1.704 64.003 62.300 -0.002 0.000 1.048 248 V CB -1.007 30.852 31.823 0.060 0.000 0.666 248 V HN -0.124 nan 8.190 nan 0.000 0.456 249 V N -0.007 119.843 119.914 -0.106 0.000 2.324 249 V HA -0.373 3.746 4.120 -0.002 0.000 0.250 249 V C 2.515 178.469 176.094 -0.233 0.000 1.060 249 V CA 2.760 64.963 62.300 -0.161 0.000 1.042 249 V CB -0.740 31.015 31.823 -0.114 0.000 0.650 249 V HN 0.632 nan 8.190 nan 0.000 0.450 250 Q N -0.962 118.709 119.800 -0.215 0.000 2.083 250 Q HA -0.108 4.231 4.340 -0.002 0.000 0.198 250 Q C 2.328 178.136 176.000 -0.320 0.000 0.969 250 Q CA 1.410 57.040 55.803 -0.288 0.000 0.838 250 Q CB -0.144 28.437 28.738 -0.261 0.000 0.900 250 Q HN 0.565 nan 8.270 nan 0.000 0.436 251 L N 0.081 121.174 121.223 -0.217 0.000 2.012 251 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 251 L C 2.502 179.167 176.870 -0.341 0.000 1.073 251 L CA 1.022 55.777 54.840 -0.140 0.000 0.748 251 L CB -0.744 41.359 42.059 0.073 0.000 0.891 251 L HN 0.237 nan 8.230 nan 0.000 0.431 252 A N 0.676 123.068 122.820 -0.714 0.000 1.852 252 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 252 A C 2.220 179.472 177.584 -0.554 0.000 1.215 252 A CA 2.146 53.535 52.037 -1.080 0.000 0.641 252 A CB -1.150 17.299 19.000 -0.917 0.000 0.838 252 A HN 0.365 nan 8.150 nan 0.000 0.450 253 L N -0.429 120.541 121.223 -0.422 0.000 2.051 253 L HA -0.273 4.066 4.340 -0.002 0.000 0.214 253 L C 2.051 178.719 176.870 -0.337 0.000 1.076 253 L CA 1.725 56.360 54.840 -0.342 0.000 0.758 253 L CB -0.665 41.191 42.059 -0.339 0.000 0.890 253 L HN 0.477 nan 8.230 nan 0.000 0.433 254 N N -0.598 117.864 118.700 -0.395 0.000 2.422 254 N HA -0.027 4.712 4.740 -0.002 0.000 0.181 254 N C 0.595 176.039 175.510 -0.109 0.000 1.080 254 N CA 0.486 53.305 53.050 -0.384 0.000 0.893 254 N CB 0.089 38.137 38.487 -0.731 0.000 0.973 254 N HN 0.425 nan 8.380 nan 0.000 0.456 255 N N 0.518 119.161 118.700 -0.094 0.000 2.389 255 N HA 0.080 4.819 4.740 -0.002 0.000 0.260 255 N C -0.627 174.896 175.510 0.022 0.000 1.191 255 N CA 0.134 53.202 53.050 0.030 0.000 0.885 255 N CB 0.968 39.541 38.487 0.143 0.000 1.162 255 N HN -0.085 nan 8.380 nan 0.000 0.512 256 T N 0.373 114.896 114.554 -0.052 0.000 2.767 256 T HA 0.242 4.591 4.350 -0.002 0.000 0.284 256 T C 0.356 175.045 174.700 -0.018 0.000 0.973 256 T CA -0.251 61.819 62.100 -0.049 0.000 0.996 256 T CB 0.286 69.086 68.868 -0.115 0.000 0.927 256 T HN 0.257 nan 8.240 nan 0.000 0.456 257 Y N 1.596 121.897 120.300 0.002 0.000 2.632 257 Y HA 0.412 4.961 4.550 -0.002 0.000 0.329 257 Y C 1.082 176.971 175.900 -0.018 0.000 1.174 257 Y CA -1.142 56.960 58.100 0.004 0.000 1.469 257 Y CB -0.197 38.264 38.460 0.002 0.000 1.242 257 Y HN 0.785 nan 8.280 nan 0.000 0.540 258 S N 5.510 121.202 115.700 -0.014 0.000 2.481 258 S HA 0.349 4.818 4.470 -0.002 0.000 0.276 258 S C -1.518 173.057 174.600 -0.042 0.000 1.247 258 S CA -1.028 57.155 58.200 -0.029 0.000 1.053 258 S CB 0.871 64.061 63.200 -0.017 0.000 0.925 258 S HN 0.610 nan 8.310 nan 0.000 0.491 259 P HA -0.042 nan 4.420 nan 0.000 0.219 259 P C 1.510 178.779 177.300 -0.052 0.000 1.150 259 P CA 0.415 63.486 63.100 -0.047 0.000 0.814 259 P CB 0.021 31.697 31.700 -0.040 0.000 0.787 260 V N -0.410 119.477 119.914 -0.045 0.000 2.214 260 V HA -0.188 3.931 4.120 -0.002 0.000 0.244 260 V C 1.532 177.595 176.094 -0.051 0.000 1.045 260 V CA 1.430 63.705 62.300 -0.042 0.000 0.993 260 V CB -1.148 30.655 31.823 -0.034 0.000 0.633 260 V HN -0.005 nan 8.190 nan 0.000 0.449 261 L N -0.212 120.986 121.223 -0.042 0.000 2.436 261 L HA 0.328 4.667 4.340 -0.002 0.000 0.265 261 L C 1.663 178.447 176.870 -0.143 0.000 1.168 261 L CA 0.659 55.467 54.840 -0.053 0.000 0.815 261 L CB 0.371 42.448 42.059 0.030 0.000 1.109 261 L HN 0.271 nan 8.230 nan 0.000 0.462 262 K N 1.958 122.156 120.400 -0.337 0.000 2.515 262 K HA -0.049 4.270 4.320 -0.002 0.000 0.196 262 K C 0.008 176.301 176.600 -0.512 0.000 1.038 262 K CA 1.202 57.167 56.287 -0.536 0.000 0.967 262 K CB -0.804 31.186 32.500 -0.851 0.000 0.780 262 K HN 0.446 nan 8.250 nan 0.000 0.483 263 Y N 0.024 120.328 120.300 0.006 0.000 2.509 263 Y HA 0.406 4.955 4.550 -0.002 0.000 0.341 263 Y C 1.020 176.931 175.900 0.018 0.000 1.038 263 Y CA -1.491 56.620 58.100 0.018 0.000 1.089 263 Y CB 1.720 40.192 38.460 0.021 0.000 1.241 263 Y HN 0.086 nan 8.280 nan 0.000 0.468 264 T N -1.316 113.373 114.554 0.225 0.000 2.882 264 T HA 0.229 4.578 4.350 -0.002 0.000 0.287 264 T C -2.145 172.643 174.700 0.147 0.000 1.014 264 T CA -1.882 60.303 62.100 0.141 0.000 1.049 264 T CB 1.455 70.400 68.868 0.128 0.000 1.001 264 T HN 0.324 nan 8.240 nan 0.000 0.525 265 P HA -0.116 nan 4.420 nan 0.000 0.216 265 P C 1.290 178.719 177.300 0.215 0.000 1.150 265 P CA 1.304 64.470 63.100 0.110 0.000 0.837 265 P CB -0.173 31.546 31.700 0.031 0.000 0.786 266 H N 0.360 119.563 119.070 0.222 0.000 2.289 266 H HA -0.192 4.362 4.556 -0.002 0.000 0.296 266 H C 2.027 177.465 175.328 0.183 0.000 1.091 266 H CA 2.179 58.419 56.048 0.321 0.000 1.274 266 H CB -0.372 29.590 29.762 0.333 0.000 1.364 266 H HN 0.119 nan 8.280 nan 0.000 0.490 267 Q N -0.011 119.973 119.800 0.306 0.000 2.084 267 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 267 Q C 2.603 178.566 176.000 -0.062 0.000 0.978 267 Q CA 1.543 57.432 55.803 0.142 0.000 0.844 267 Q CB -0.072 28.739 28.738 0.123 0.000 0.898 267 Q HN 0.518 nan 8.270 nan 0.000 0.426 268 L N 0.175 121.360 121.223 -0.062 0.000 2.201 268 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 268 L C 2.238 178.961 176.870 -0.245 0.000 1.105 268 L CA 0.347 55.105 54.840 -0.136 0.000 0.775 268 L CB -0.216 41.808 42.059 -0.059 0.000 0.913 268 L HN 0.263 nan 8.230 nan 0.000 0.440 269 L N -0.971 120.019 121.223 -0.388 0.000 2.068 269 L HA -0.066 4.273 4.340 -0.002 0.000 0.204 269 L C 1.769 178.174 176.870 -0.775 0.000 1.076 269 L CA 1.932 56.312 54.840 -0.768 0.000 0.753 269 L CB -0.341 40.895 42.059 -1.371 0.000 0.910 269 L HN 0.061 nan 8.230 nan 0.000 0.439 270 F N -1.029 118.770 119.950 -0.252 0.000 2.720 270 F HA 0.394 4.920 4.527 -0.002 0.000 0.301 270 F C 1.641 177.362 175.800 -0.130 0.000 1.103 270 F CA 0.271 58.146 58.000 -0.209 0.000 1.291 270 F CB 0.020 38.826 39.000 -0.324 0.000 1.086 270 F HN 0.119 nan 8.300 nan 0.000 0.592 271 G N 2.318 111.115 108.800 -0.005 0.000 2.198 271 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.257 271 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.257 271 G C -0.153 174.758 174.900 0.020 0.000 1.042 271 G CA 0.564 45.645 45.100 -0.032 0.000 0.791 271 G HN 0.502 nan 8.290 nan 0.000 0.502 272 I N -4.840 115.787 120.570 0.094 0.000 3.093 272 I HA 0.700 4.869 4.170 -0.002 0.000 0.308 272 I C -0.614 175.644 176.117 0.235 0.000 1.303 272 I CA -1.704 59.677 61.300 0.135 0.000 0.975 272 I CB 1.233 39.316 38.000 0.138 0.000 1.286 272 I HN -0.145 nan 8.210 nan 0.000 0.459 273 D N 2.010 122.508 120.400 0.163 0.000 2.368 273 D HA 0.425 5.064 4.640 -0.002 0.000 0.240 273 D C -0.047 176.309 176.300 0.093 0.000 1.169 273 D CA 0.304 54.382 54.000 0.130 0.000 0.906 273 D CB 1.034 41.873 40.800 0.066 0.000 1.187 273 D HN 0.765 nan 8.370 nan 0.000 0.435 274 S N 0.468 116.085 115.700 -0.137 0.000 2.638 274 S HA 0.283 4.752 4.470 -0.002 0.000 0.298 274 S C 0.601 175.104 174.600 -0.161 0.000 1.111 274 S CA -0.820 57.153 58.200 -0.379 0.000 1.027 274 S CB 1.097 63.683 63.200 -1.023 0.000 1.064 274 S HN 0.319 nan 8.310 nan 0.000 0.525 275 N N 1.138 119.770 118.700 -0.113 0.000 2.521 275 N HA 0.017 4.756 4.740 -0.002 0.000 0.188 275 N C 0.213 175.670 175.510 -0.088 0.000 1.146 275 N CA 0.774 53.780 53.050 -0.072 0.000 0.893 275 N CB 0.039 38.501 38.487 -0.042 0.000 0.975 275 N HN 0.857 nan 8.380 nan 0.000 0.451 276 T N -0.662 113.828 114.554 -0.106 0.000 3.241 276 T HA 0.371 4.720 4.350 -0.002 0.000 0.387 276 T C -3.130 171.520 174.700 -0.083 0.000 1.451 276 T CA -1.987 60.046 62.100 -0.113 0.000 1.363 276 T CB 1.993 70.834 68.868 -0.044 0.000 1.074 276 T HN -0.161 nan 8.240 nan 0.000 0.598 277 P HA 0.425 nan 4.420 nan 0.000 0.284 277 P C -0.963 176.284 177.300 -0.087 0.000 1.253 277 P CA -0.748 62.332 63.100 -0.034 0.000 0.800 277 P CB 0.518 32.192 31.700 -0.043 0.000 0.961 278 F N 1.456 121.378 119.950 -0.047 0.000 2.359 278 F HA 0.354 4.880 4.527 -0.002 0.000 0.355 278 F C 1.590 177.371 175.800 -0.033 0.000 1.132 278 F CA -0.327 57.648 58.000 -0.041 0.000 1.246 278 F CB 0.280 39.252 39.000 -0.047 0.000 1.569 278 F HN 0.361 nan 8.300 nan 0.000 0.561 279 A N 1.731 124.563 122.820 0.020 0.000 1.972 279 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 279 A C 1.028 178.629 177.584 0.029 0.000 1.169 279 A CA 0.977 53.021 52.037 0.012 0.000 0.635 279 A CB -0.342 18.641 19.000 -0.028 0.000 0.810 279 A HN 0.497 nan 8.150 nan 0.000 0.446 280 N N 1.444 120.170 118.700 0.043 0.000 2.719 280 N HA 0.382 5.121 4.740 -0.002 0.000 0.243 280 N C 0.016 175.575 175.510 0.081 0.000 1.104 280 N CA 0.523 53.602 53.050 0.050 0.000 0.981 280 N CB 0.136 38.646 38.487 0.038 0.000 1.290 280 N HN 0.534 nan 8.380 nan 0.000 0.513 281 Q N 0.804 120.636 119.800 0.054 0.000 2.239 281 Q HA 0.030 4.369 4.340 -0.002 0.000 0.286 281 Q C -0.126 175.886 176.000 0.020 0.000 1.102 281 Q CA 0.365 56.187 55.803 0.031 0.000 0.936 281 Q CB -0.032 28.712 28.738 0.009 0.000 1.127 281 Q HN 0.512 nan 8.270 nan 0.000 0.380 282 D N 0.443 120.852 120.400 0.015 0.000 2.529 282 D HA 0.399 5.038 4.640 -0.002 0.000 0.273 282 D C 1.878 178.176 176.300 -0.003 0.000 1.197 282 D CA 0.670 54.678 54.000 0.014 0.000 1.070 282 D CB 1.265 42.082 40.800 0.028 0.000 1.134 282 D HN 0.562 nan 8.370 nan 0.000 0.590 283 T N -0.697 113.856 114.554 -0.002 0.000 2.607 283 T HA -0.244 4.105 4.350 -0.002 0.000 0.267 283 T C 1.659 176.349 174.700 -0.017 0.000 1.049 283 T CA 1.628 63.724 62.100 -0.008 0.000 1.162 283 T CB -0.328 68.537 68.868 -0.005 0.000 0.863 283 T HN 0.398 nan 8.240 nan 0.000 0.424 284 L N 0.331 121.542 121.223 -0.021 0.000 5.188 284 L HA -0.149 4.190 4.340 -0.002 0.000 0.431 284 L C -0.802 176.051 176.870 -0.028 0.000 1.017 284 L CA 1.640 56.461 54.840 -0.032 0.000 1.195 284 L CB -1.550 40.484 42.059 -0.041 0.000 1.860 284 L HN 0.504 nan 8.230 nan 0.000 0.691 285 D N 0.557 120.945 120.400 -0.021 0.000 2.163 285 D HA 0.615 5.254 4.640 -0.002 0.000 0.248 285 D C -0.058 176.233 176.300 -0.014 0.000 1.035 285 D CA -0.397 53.592 54.000 -0.018 0.000 0.872 285 D CB 1.222 42.013 40.800 -0.016 0.000 1.183 285 D HN 0.123 nan 8.370 nan 0.000 0.445 286 L N 0.952 122.166 121.223 -0.015 0.000 2.369 286 L HA 0.250 4.588 4.340 -0.002 0.000 0.279 286 L C 1.289 178.154 176.870 -0.008 0.000 1.108 286 L CA -0.614 54.219 54.840 -0.012 0.000 0.852 286 L CB -0.549 41.503 42.059 -0.013 0.000 1.169 286 L HN 0.230 nan 8.230 nan 0.000 0.452 287 T N -0.368 114.182 114.554 -0.006 0.000 2.770 287 T HA 0.302 4.650 4.350 -0.002 0.000 0.281 287 T C 1.139 175.837 174.700 -0.003 0.000 0.981 287 T CA -0.370 61.728 62.100 -0.004 0.000 0.955 287 T CB 0.860 69.727 68.868 -0.002 0.000 1.060 287 T HN 0.688 nan 8.240 nan 0.000 0.531 288 R N -0.011 120.488 120.500 -0.002 0.000 2.092 288 R HA -0.063 4.276 4.340 -0.002 0.000 0.231 288 R C 2.442 178.741 176.300 -0.001 0.000 1.119 288 R CA 1.514 57.613 56.100 -0.002 0.000 0.970 288 R CB -0.241 30.058 30.300 -0.002 0.000 0.864 288 R HN 0.797 nan 8.270 nan 0.000 0.440 289 E N -0.034 120.166 120.200 0.000 0.000 2.110 289 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 289 E C 1.726 178.327 176.600 0.002 0.000 0.988 289 E CA 1.432 57.834 56.400 0.002 0.000 0.804 289 E CB 0.081 29.783 29.700 0.003 0.000 0.745 289 E HN 0.508 nan 8.360 nan 0.000 0.458 290 E N 0.808 121.009 120.200 0.001 0.000 2.060 290 E HA -0.099 4.250 4.350 -0.002 0.000 0.189 290 E C 1.999 178.598 176.600 -0.001 0.000 0.974 290 E CA 0.396 56.797 56.400 0.001 0.000 0.808 290 E CB 0.003 29.703 29.700 -0.001 0.000 0.768 290 E HN 0.203 nan 8.360 nan 0.000 0.453 291 E N 0.803 121.001 120.200 -0.003 0.000 2.147 291 E HA -0.228 4.121 4.350 -0.002 0.000 0.199 291 E C 2.102 178.700 176.600 -0.003 0.000 1.005 291 E CA 1.005 57.403 56.400 -0.004 0.000 0.810 291 E CB -0.088 29.609 29.700 -0.005 0.000 0.736 291 E HN 0.279 nan 8.360 nan 0.000 0.460 292 L N 0.321 121.544 121.223 -0.001 0.000 2.209 292 L HA -0.066 4.273 4.340 -0.002 0.000 0.207 292 L C 2.568 179.439 176.870 0.001 0.000 1.094 292 L CA 0.925 55.765 54.840 -0.000 0.000 0.790 292 L CB -0.098 41.961 42.059 0.000 0.000 0.932 292 L HN 0.133 nan 8.230 nan 0.000 0.447 293 S N -0.772 114.929 115.700 0.002 0.000 2.528 293 S HA -0.055 4.414 4.470 -0.002 0.000 0.219 293 S C 1.723 176.325 174.600 0.004 0.000 0.985 293 S CA 0.130 58.333 58.200 0.004 0.000 0.914 293 S CB -0.048 63.156 63.200 0.007 0.000 0.776 293 S HN 0.286 nan 8.310 nan 0.000 0.526 294 L N 1.007 122.231 121.223 0.002 0.000 2.270 294 L HA 0.387 4.726 4.340 -0.002 0.000 0.210 294 L C 2.706 179.575 176.870 -0.002 0.000 1.104 294 L CA 1.204 56.043 54.840 -0.001 0.000 0.804 294 L CB -0.321 41.735 42.059 -0.005 0.000 0.937 294 L HN 0.423 nan 8.230 nan 0.000 0.450 295 L N -2.000 119.221 121.223 -0.002 0.000 2.492 295 L HA 0.120 4.459 4.340 -0.002 0.000 0.223 295 L C 2.455 179.325 176.870 0.000 0.000 1.132 295 L CA 1.723 56.562 54.840 -0.002 0.000 0.850 295 L CB -2.174 39.884 42.059 -0.002 0.000 0.966 295 L HN 0.496 nan 8.230 nan 0.000 0.454 296 Q N -0.636 119.165 119.800 0.002 0.000 2.123 296 Q HA -0.155 4.184 4.340 -0.002 0.000 0.196 296 Q C 2.061 178.064 176.000 0.005 0.000 0.958 296 Q CA 1.150 56.955 55.803 0.004 0.000 0.841 296 Q CB -0.614 28.127 28.738 0.005 0.000 0.915 296 Q HN 0.845 nan 8.270 nan 0.000 0.455 297 E N 0.219 120.422 120.200 0.006 0.000 2.085 297 E HA -0.091 4.258 4.350 -0.002 0.000 0.194 297 E C 1.992 178.596 176.600 0.006 0.000 0.994 297 E CA 1.223 57.628 56.400 0.008 0.000 0.801 297 E CB -0.187 29.519 29.700 0.010 0.000 0.743 297 E HN 0.676 nan 8.360 nan 0.000 0.453 298 I N 0.789 121.360 120.570 0.002 0.000 2.286 298 I HA -0.210 3.959 4.170 -0.002 0.000 0.248 298 I C 1.968 178.085 176.117 0.001 0.000 1.115 298 I CA 0.626 61.925 61.300 -0.000 0.000 1.392 298 I CB -0.525 37.473 38.000 -0.004 0.000 1.065 298 I HN 0.061 nan 8.210 nan 0.000 0.418 299 R N 0.000 120.501 120.500 0.002 0.000 2.786 299 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 299 R CA 0.000 56.101 56.100 0.002 0.000 0.921 299 R CB 0.000 30.301 30.300 0.002 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535