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 3l89_1_J DATA FIRST_RESID 130 DATA SEQUENCE SINTLWTGIK PPPNCQIVEN TDTNDGKLTL VLVKNGGLVN GYVSLVGVSD DATA SEQUENCE TVNQMFTQKS ATIQLRLYFD SSGNLLTDES NLKIPLKNKS XXXXXXXXXX DATA SEQUENCE SKAFMPSTTA YPFNTTTRDS ENYIHGICYY MTSYDRSLVP LNISIMLNSR DATA SEQUENCE TISSNVAYAI QFEWNLNAKE SPESNIATLT TSPFFFSYIR ED 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 130 S HA 0.000 nan 4.470 nan 0.000 0.327 130 S C 0.000 174.586 174.600 -0.023 0.000 1.055 130 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 130 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 131 I N 2.282 122.848 120.570 -0.006 0.000 2.396 131 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 131 I C 0.860 177.004 176.117 0.044 0.000 0.999 131 I CA -0.150 61.159 61.300 0.014 0.000 1.310 131 I CB 0.869 38.894 38.000 0.042 0.000 1.404 131 I HN 0.924 nan 8.210 nan 0.000 0.496 132 N N 2.225 120.945 118.700 0.034 0.000 2.564 132 N HA 0.066 4.806 4.740 -0.000 0.000 0.202 132 N C -0.189 175.431 175.510 0.183 0.000 1.052 132 N CA 0.248 53.327 53.050 0.049 0.000 0.872 132 N CB 0.680 39.144 38.487 -0.039 0.000 1.303 132 N HN 0.536 nan 8.380 nan 0.000 0.440 133 T N 1.460 116.007 114.554 -0.012 0.000 2.867 133 T HA 0.459 4.809 4.350 -0.000 0.000 0.282 133 T C -1.048 173.402 174.700 -0.418 0.000 1.000 133 T CA -0.347 61.635 62.100 -0.197 0.000 1.042 133 T CB 2.218 70.769 68.868 -0.528 0.000 0.973 133 T HN -0.069 nan 8.240 nan 0.000 0.465 134 L N 5.511 126.395 121.223 -0.565 0.000 2.372 134 L HA 0.798 5.138 4.340 -0.000 0.000 0.274 134 L C -1.643 175.148 176.870 -0.133 0.000 0.988 134 L CA -0.349 54.104 54.840 -0.645 0.000 0.833 134 L CB 0.767 41.975 42.059 -1.419 0.000 1.236 134 L HN 0.824 nan 8.230 nan 0.000 0.410 135 W N 2.533 123.754 121.300 -0.131 0.000 3.018 135 W HA 0.620 5.280 4.660 -0.000 0.000 0.382 135 W C 0.142 176.660 176.519 -0.002 0.000 1.161 135 W CA -0.370 56.955 57.345 -0.034 0.000 1.144 135 W CB 0.082 29.526 29.460 -0.027 0.000 1.499 135 W HN 0.464 nan 8.180 nan 0.000 0.596 136 T N -0.965 113.648 114.554 0.098 0.000 3.065 136 T HA 0.469 4.819 4.350 -0.000 0.000 0.252 136 T C 0.912 175.381 174.700 -0.384 0.000 1.099 136 T CA 0.739 62.791 62.100 -0.080 0.000 1.063 136 T CB -0.654 68.185 68.868 -0.049 0.000 0.948 136 T HN 1.976 nan 8.240 nan 0.000 0.506 137 G N 1.281 109.422 108.800 -1.098 0.000 2.712 137 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 137 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 137 G C -0.639 173.694 174.900 -0.945 0.000 1.321 137 G CA -0.747 43.521 45.100 -1.386 0.000 0.813 137 G HN 0.570 nan 8.290 nan 0.000 0.599 138 I N 0.964 121.022 120.570 -0.853 0.000 2.556 138 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 138 I C 1.087 177.045 176.117 -0.264 0.000 1.114 138 I CA 0.185 61.203 61.300 -0.471 0.000 1.418 138 I CB 1.111 38.911 38.000 -0.333 0.000 1.394 138 I HN 0.807 nan 8.210 nan 0.000 0.552 139 K N 3.711 124.004 120.400 -0.179 0.000 3.419 139 K HA -0.138 4.182 4.320 -0.000 0.000 0.272 139 K C -2.385 174.147 176.600 -0.114 0.000 0.973 139 K CA -0.015 56.204 56.287 -0.113 0.000 0.749 139 K CB -1.212 31.236 32.500 -0.086 0.000 1.403 139 K HN 0.365 nan 8.250 nan 0.000 0.456 140 P HA 0.219 nan 4.420 nan 0.000 0.273 140 P C -2.374 174.880 177.300 -0.076 0.000 1.250 140 P CA -1.139 61.895 63.100 -0.110 0.000 0.793 140 P CB 0.250 31.883 31.700 -0.111 0.000 1.011 141 P HA 0.300 nan 4.420 nan 0.000 0.276 141 P C -2.524 174.749 177.300 -0.045 0.000 1.261 141 P CA -1.909 61.163 63.100 -0.048 0.000 0.800 141 P CB -1.204 30.473 31.700 -0.038 0.000 1.066 142 P HA -0.031 nan 4.420 nan 0.000 0.258 142 P C 0.113 177.394 177.300 -0.032 0.000 1.172 142 P CA 0.838 63.914 63.100 -0.039 0.000 0.762 142 P CB -0.267 31.412 31.700 -0.034 0.000 0.764 143 N N 1.634 120.315 118.700 -0.032 0.000 2.167 143 N HA 0.091 4.831 4.740 -0.000 0.000 0.234 143 N C -0.768 174.735 175.510 -0.012 0.000 1.312 143 N CA -0.314 52.724 53.050 -0.021 0.000 0.861 143 N CB -0.458 38.014 38.487 -0.024 0.000 1.217 143 N HN 0.368 nan 8.380 nan 0.000 0.504 144 C N -1.424 117.867 119.300 -0.016 0.000 3.285 144 C HA 0.614 5.074 4.460 -0.000 0.000 0.325 144 C C -1.369 173.617 174.990 -0.008 0.000 1.304 144 C CA -0.972 58.043 59.018 -0.004 0.000 1.319 144 C CB 1.281 29.023 27.740 0.004 0.000 1.640 144 C HN 0.229 nan 8.230 nan 0.000 0.477 145 Q N 1.411 121.214 119.800 0.005 0.000 2.368 145 Q HA 0.478 4.817 4.340 -0.000 0.000 0.256 145 Q C 0.442 176.449 176.000 0.011 0.000 0.980 145 Q CA -0.334 55.471 55.803 0.004 0.000 0.887 145 Q CB 1.797 30.541 28.738 0.011 0.000 1.221 145 Q HN 0.740 nan 8.270 nan 0.000 0.458 146 I N 0.971 121.539 120.570 -0.003 0.000 2.364 146 I HA -0.047 4.123 4.170 -0.000 0.000 0.241 146 I C 0.581 176.704 176.117 0.009 0.000 1.082 146 I CA 0.376 61.677 61.300 0.002 0.000 1.401 146 I CB 0.408 38.387 38.000 -0.035 0.000 1.126 146 I HN 0.303 nan 8.210 nan 0.000 0.429 147 V N 2.773 122.684 119.914 -0.004 0.000 2.540 147 V HA -0.072 4.047 4.120 -0.000 0.000 0.297 147 V C -0.007 176.093 176.094 0.011 0.000 1.024 147 V CA 0.054 62.355 62.300 0.000 0.000 1.105 147 V CB 0.046 31.864 31.823 -0.009 0.000 0.938 147 V HN 0.268 nan 8.190 nan 0.000 0.482 148 E N 5.023 125.234 120.200 0.017 0.000 2.328 148 E HA 0.177 4.527 4.350 -0.000 0.000 0.265 148 E C 0.150 176.759 176.600 0.015 0.000 1.057 148 E CA 0.319 56.732 56.400 0.021 0.000 0.916 148 E CB -0.219 29.497 29.700 0.025 0.000 0.993 148 E HN 0.626 nan 8.360 nan 0.000 0.446 149 N N 1.772 120.481 118.700 0.016 0.000 2.483 149 N HA -0.157 4.583 4.740 -0.000 0.000 0.280 149 N C -1.251 174.263 175.510 0.007 0.000 1.315 149 N CA 1.048 54.104 53.050 0.011 0.000 0.637 149 N CB -0.847 37.646 38.487 0.010 0.000 0.893 149 N HN 0.567 nan 8.380 nan 0.000 0.535 150 T N -1.085 113.472 114.554 0.006 0.000 2.677 150 T HA 0.433 4.783 4.350 -0.000 0.000 0.305 150 T C -0.319 174.382 174.700 0.002 0.000 1.569 150 T CA -0.263 61.838 62.100 0.002 0.000 0.984 150 T CB 1.232 70.099 68.868 -0.002 0.000 1.629 150 T HN 0.030 nan 8.240 nan 0.000 0.494 151 D N 0.518 120.918 120.400 -0.001 0.000 2.597 151 D HA 0.306 4.945 4.640 -0.000 0.000 0.261 151 D C 0.923 177.222 176.300 -0.003 0.000 1.023 151 D CA 1.218 55.218 54.000 -0.000 0.000 0.927 151 D CB 0.053 40.853 40.800 -0.001 0.000 1.168 151 D HN 0.908 nan 8.370 nan 0.000 0.491 152 T N 1.225 115.775 114.554 -0.006 0.000 2.853 152 T HA 0.201 4.551 4.350 -0.000 0.000 0.298 152 T C 0.385 175.077 174.700 -0.013 0.000 0.978 152 T CA -0.292 61.802 62.100 -0.010 0.000 1.152 152 T CB -0.062 68.799 68.868 -0.013 0.000 0.914 152 T HN -0.193 nan 8.240 nan 0.000 0.539 153 N N 3.064 121.756 118.700 -0.014 0.000 2.454 153 N HA 0.209 4.949 4.740 -0.000 0.000 0.260 153 N C 0.356 175.850 175.510 -0.027 0.000 1.218 153 N CA -0.129 52.911 53.050 -0.018 0.000 0.904 153 N CB 1.193 39.670 38.487 -0.017 0.000 1.065 153 N HN 0.802 nan 8.380 nan 0.000 0.462 154 D N -0.794 119.586 120.400 -0.033 0.000 2.540 154 D HA 0.206 4.846 4.640 -0.000 0.000 0.229 154 D C 0.229 176.490 176.300 -0.065 0.000 1.250 154 D CA -0.463 53.509 54.000 -0.046 0.000 0.817 154 D CB -0.103 40.671 40.800 -0.044 0.000 1.060 154 D HN 0.409 nan 8.370 nan 0.000 0.508 155 G N -0.195 108.567 108.800 -0.063 0.000 2.620 155 G HA2 0.532 4.492 3.960 -0.000 0.000 0.301 155 G HA3 0.532 4.492 3.960 -0.000 0.000 0.301 155 G C -1.099 173.754 174.900 -0.078 0.000 1.347 155 G CA -1.006 44.042 45.100 -0.087 0.000 0.971 155 G HN -0.034 nan 8.290 nan 0.000 0.488 156 K N 1.545 121.888 120.400 -0.096 0.000 2.419 156 K HA 0.253 4.573 4.320 -0.000 0.000 0.244 156 K C -0.823 175.721 176.600 -0.092 0.000 1.045 156 K CA -0.656 55.581 56.287 -0.082 0.000 1.004 156 K CB 1.661 34.115 32.500 -0.077 0.000 1.376 156 K HN 0.290 nan 8.250 nan 0.000 0.460 157 L N 2.553 123.732 121.223 -0.075 0.000 2.315 157 L HA 0.184 4.523 4.340 -0.000 0.000 0.283 157 L C -0.501 176.346 176.870 -0.038 0.000 1.089 157 L CA 0.559 55.358 54.840 -0.070 0.000 0.833 157 L CB 0.939 42.971 42.059 -0.044 0.000 1.170 157 L HN 0.354 nan 8.230 nan 0.000 0.442 158 T N 6.930 121.475 114.554 -0.015 0.000 2.728 158 T HA 0.509 4.859 4.350 -0.000 0.000 0.296 158 T C -0.695 174.080 174.700 0.125 0.000 0.940 158 T CA -0.102 62.024 62.100 0.043 0.000 1.013 158 T CB 0.528 69.455 68.868 0.099 0.000 0.912 158 T HN 0.470 nan 8.240 nan 0.000 0.484 159 L N 5.560 126.869 121.223 0.144 0.000 2.409 159 L HA 0.734 5.074 4.340 -0.000 0.000 0.272 159 L C -1.319 175.738 176.870 0.312 0.000 0.980 159 L CA -0.660 54.323 54.840 0.238 0.000 0.826 159 L CB 1.790 43.971 42.059 0.203 0.000 1.268 159 L HN 0.402 nan 8.230 nan 0.000 0.407 160 V N 6.196 126.331 119.914 0.370 0.000 2.487 160 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 160 V C -0.362 175.863 176.094 0.218 0.000 1.028 160 V CA -0.540 61.959 62.300 0.331 0.000 0.860 160 V CB 1.635 33.630 31.823 0.287 0.000 0.991 160 V HN 0.624 nan 8.190 nan 0.000 0.427 161 L N 5.159 126.477 121.223 0.159 0.000 2.333 161 L HA 0.726 5.065 4.340 -0.000 0.000 0.280 161 L C -0.825 176.122 176.870 0.129 0.000 1.004 161 L CA -0.749 54.166 54.840 0.125 0.000 0.820 161 L CB 2.106 44.289 42.059 0.205 0.000 1.247 161 L HN 0.364 nan 8.230 nan 0.000 0.416 162 V N 3.144 123.107 119.914 0.082 0.000 2.540 162 V HA 0.310 4.430 4.120 -0.000 0.000 0.302 162 V C -0.001 176.105 176.094 0.021 0.000 1.035 162 V CA -1.015 61.334 62.300 0.083 0.000 0.873 162 V CB 2.215 34.021 31.823 -0.029 0.000 0.992 162 V HN 0.624 nan 8.190 nan 0.000 0.428 163 K N 3.591 123.986 120.400 -0.008 0.000 2.379 163 K HA 0.239 4.559 4.320 -0.000 0.000 0.284 163 K C -0.363 176.157 176.600 -0.134 0.000 1.044 163 K CA 0.040 56.211 56.287 -0.193 0.000 0.974 163 K CB 0.290 32.577 32.500 -0.355 0.000 0.962 163 K HN 0.569 nan 8.250 nan 0.000 0.474 164 N N 2.149 120.768 118.700 -0.134 0.000 2.664 164 N HA 0.199 4.939 4.740 -0.000 0.000 0.268 164 N C -0.068 175.385 175.510 -0.094 0.000 1.222 164 N CA 0.744 53.731 53.050 -0.105 0.000 0.805 164 N CB 0.986 39.414 38.487 -0.099 0.000 1.399 164 N HN 0.764 nan 8.380 nan 0.000 0.547 165 G N 2.521 111.270 108.800 -0.086 0.000 2.583 165 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.292 165 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.292 165 G C 0.921 175.778 174.900 -0.072 0.000 1.203 165 G CA 0.315 45.373 45.100 -0.070 0.000 0.987 165 G HN 0.914 nan 8.290 nan 0.000 0.554 166 G N -0.130 108.639 108.800 -0.052 0.000 2.712 166 G HA2 0.480 4.440 3.960 -0.000 0.000 0.212 166 G HA3 0.480 4.440 3.960 -0.000 0.000 0.212 166 G C 0.808 175.688 174.900 -0.033 0.000 1.142 166 G CA 1.238 46.314 45.100 -0.041 0.000 0.789 166 G HN 0.797 nan 8.290 nan 0.000 0.535 167 L N -0.985 120.207 121.223 -0.051 0.000 2.347 167 L HA 0.740 5.080 4.340 -0.000 0.000 0.268 167 L C -0.486 176.292 176.870 -0.153 0.000 1.019 167 L CA -1.265 53.536 54.840 -0.064 0.000 0.806 167 L CB 1.666 43.695 42.059 -0.049 0.000 1.339 167 L HN -0.268 nan 8.230 nan 0.000 0.463 168 V N 0.290 120.029 119.914 -0.291 0.000 2.540 168 V HA 0.382 4.502 4.120 -0.000 0.000 0.302 168 V C -0.754 175.104 176.094 -0.393 0.000 1.035 168 V CA -0.654 61.421 62.300 -0.375 0.000 0.873 168 V CB 1.809 33.286 31.823 -0.576 0.000 0.992 168 V HN 0.628 nan 8.190 nan 0.000 0.428 169 N N 2.953 121.490 118.700 -0.271 0.000 2.472 169 N HA 0.588 5.328 4.740 -0.000 0.000 0.277 169 N C 0.118 175.393 175.510 -0.392 0.000 1.081 169 N CA 0.061 52.938 53.050 -0.288 0.000 0.973 169 N CB 1.859 40.238 38.487 -0.179 0.000 1.105 169 N HN 0.887 nan 8.380 nan 0.000 0.470 170 G N 0.634 108.985 108.800 -0.749 0.000 2.452 170 G HA2 0.497 4.457 3.960 -0.000 0.000 0.324 170 G HA3 0.497 4.457 3.960 -0.000 0.000 0.324 170 G C -1.803 172.755 174.900 -0.569 0.000 1.214 170 G CA -0.284 44.090 45.100 -1.210 0.000 0.947 170 G HN 0.457 nan 8.290 nan 0.000 0.478 171 Y N 1.823 122.005 120.300 -0.197 0.000 2.361 171 Y HA 0.589 5.139 4.550 -0.000 0.000 0.328 171 Y C -1.515 174.523 175.900 0.229 0.000 1.044 171 Y CA -1.161 57.016 58.100 0.129 0.000 1.085 171 Y CB 2.116 40.684 38.460 0.180 0.000 1.194 171 Y HN 0.607 nan 8.280 nan 0.000 0.438 172 V N 6.942 126.877 119.914 0.034 0.000 2.612 172 V HA 0.761 4.880 4.120 -0.000 0.000 0.301 172 V C -1.376 174.727 176.094 0.015 0.000 1.059 172 V CA 0.230 62.605 62.300 0.125 0.000 0.886 172 V CB 1.669 33.622 31.823 0.217 0.000 1.007 172 V HN 0.951 nan 8.190 nan 0.000 0.426 173 S N 6.992 122.694 115.700 0.003 0.000 2.600 173 S HA 0.926 5.395 4.470 -0.000 0.000 0.300 173 S C -1.327 173.213 174.600 -0.100 0.000 1.087 173 S CA -0.774 57.411 58.200 -0.026 0.000 0.965 173 S CB 2.058 65.242 63.200 -0.028 0.000 1.089 173 S HN 1.112 nan 8.310 nan 0.000 0.496 174 L N 1.739 122.810 121.223 -0.253 0.000 2.401 174 L HA 0.834 5.174 4.340 -0.000 0.000 0.266 174 L C -1.606 175.097 176.870 -0.278 0.000 0.991 174 L CA -0.542 54.070 54.840 -0.379 0.000 0.818 174 L CB 2.112 43.667 42.059 -0.839 0.000 1.321 174 L HN 0.728 nan 8.230 nan 0.000 0.413 175 V N 2.862 122.647 119.914 -0.216 0.000 2.638 175 V HA 0.744 4.864 4.120 -0.000 0.000 0.306 175 V C 0.409 176.405 176.094 -0.164 0.000 1.052 175 V CA -0.555 61.649 62.300 -0.160 0.000 0.885 175 V CB 1.610 33.371 31.823 -0.103 0.000 0.999 175 V HN 0.914 nan 8.190 nan 0.000 0.424 176 G N 2.020 110.722 108.800 -0.162 0.000 2.390 176 G HA2 0.473 4.433 3.960 -0.000 0.000 0.270 176 G HA3 0.473 4.433 3.960 -0.000 0.000 0.270 176 G C 0.398 175.233 174.900 -0.108 0.000 1.211 176 G CA -0.095 44.910 45.100 -0.158 0.000 0.842 176 G HN 0.548 nan 8.290 nan 0.000 0.519 177 V N 1.948 121.805 119.914 -0.095 0.000 2.840 177 V HA 0.071 4.191 4.120 -0.000 0.000 0.234 177 V C 1.754 177.812 176.094 -0.060 0.000 1.159 177 V CA 1.202 63.461 62.300 -0.069 0.000 1.194 177 V CB -0.294 31.493 31.823 -0.060 0.000 0.971 177 V HN 0.820 nan 8.190 nan 0.000 0.494 178 S N 0.582 116.245 115.700 -0.061 0.000 2.576 178 S HA 0.050 4.520 4.470 -0.000 0.000 0.276 178 S C 0.713 175.280 174.600 -0.054 0.000 1.339 178 S CA -0.267 57.903 58.200 -0.050 0.000 1.039 178 S CB 0.785 63.958 63.200 -0.045 0.000 0.902 178 S HN 0.366 nan 8.310 nan 0.000 0.516 179 D N 1.974 122.349 120.400 -0.041 0.000 2.123 179 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 179 D C 2.255 178.530 176.300 -0.043 0.000 0.992 179 D CA 2.135 56.113 54.000 -0.037 0.000 0.833 179 D CB -0.947 39.838 40.800 -0.025 0.000 0.954 179 D HN 0.901 nan 8.370 nan 0.000 0.455 180 T N -1.202 113.328 114.554 -0.040 0.000 2.759 180 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 180 T C 2.202 176.867 174.700 -0.059 0.000 1.042 180 T CA 0.884 62.960 62.100 -0.039 0.000 1.140 180 T CB -0.660 68.190 68.868 -0.029 0.000 0.864 180 T HN -0.026 nan 8.240 nan 0.000 0.455 181 V N 2.625 122.490 119.914 -0.081 0.000 2.379 181 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 181 V C 2.229 178.213 176.094 -0.183 0.000 1.044 181 V CA 1.473 63.696 62.300 -0.129 0.000 1.036 181 V CB -0.638 31.102 31.823 -0.138 0.000 0.664 181 V HN 0.502 nan 8.190 nan 0.000 0.453 182 N N -0.005 118.609 118.700 -0.143 0.000 2.571 182 N HA -0.070 4.670 4.740 -0.000 0.000 0.189 182 N C 1.510 176.959 175.510 -0.101 0.000 1.154 182 N CA 0.583 53.546 53.050 -0.144 0.000 0.907 182 N CB 0.061 38.497 38.487 -0.085 0.000 0.977 182 N HN 0.602 nan 8.380 nan 0.000 0.449 183 Q N -0.535 119.216 119.800 -0.082 0.000 2.319 183 Q HA 0.264 4.604 4.340 -0.000 0.000 0.209 183 Q C 1.650 177.639 176.000 -0.018 0.000 0.884 183 Q CA -0.127 55.655 55.803 -0.034 0.000 0.938 183 Q CB 0.344 29.070 28.738 -0.019 0.000 1.098 183 Q HN 0.366 nan 8.270 nan 0.000 0.517 184 M N -0.171 119.388 119.600 -0.068 0.000 2.149 184 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 184 M C 0.621 177.053 176.300 0.220 0.000 1.064 184 M CA 1.395 56.703 55.300 0.013 0.000 1.102 184 M CB -0.122 32.432 32.600 -0.077 0.000 1.369 184 M HN 0.124 nan 8.290 nan 0.000 0.408 185 F N 0.432 120.304 119.950 -0.130 0.000 2.676 185 F HA 0.089 4.616 4.527 -0.000 0.000 0.300 185 F C 2.135 177.880 175.800 -0.091 0.000 1.160 185 F CA 0.375 58.272 58.000 -0.171 0.000 1.401 185 F CB -1.596 37.180 39.000 -0.373 0.000 1.037 185 F HN 0.195 nan 8.300 nan 0.000 0.522 186 T N -3.300 111.326 114.554 0.120 0.000 3.107 186 T HA 0.130 4.480 4.350 -0.000 0.000 0.249 186 T C 0.649 175.375 174.700 0.043 0.000 1.096 186 T CA 0.030 62.170 62.100 0.068 0.000 1.012 186 T CB 0.202 69.097 68.868 0.045 0.000 0.977 186 T HN -0.073 nan 8.240 nan 0.000 0.527 187 Q N 0.742 120.569 119.800 0.044 0.000 2.241 187 Q HA 0.478 4.817 4.340 -0.000 0.000 0.262 187 Q C 0.672 176.664 176.000 -0.012 0.000 1.014 187 Q CA -0.655 55.159 55.803 0.019 0.000 0.885 187 Q CB 1.901 30.655 28.738 0.027 0.000 1.311 187 Q HN 0.160 nan 8.270 nan 0.000 0.461 188 K N 0.224 120.613 120.400 -0.018 0.000 2.280 188 K HA -0.046 4.273 4.320 -0.000 0.000 0.202 188 K C 0.189 176.752 176.600 -0.063 0.000 1.047 188 K CA 0.877 57.142 56.287 -0.036 0.000 0.942 188 K CB 0.279 32.766 32.500 -0.023 0.000 0.739 188 K HN 0.666 nan 8.250 nan 0.000 0.457 189 S N -1.531 114.139 115.700 -0.049 0.000 2.556 189 S HA 0.693 5.163 4.470 -0.000 0.000 0.280 189 S C -1.236 173.359 174.600 -0.008 0.000 1.141 189 S CA -0.965 57.201 58.200 -0.057 0.000 0.883 189 S CB 1.976 65.153 63.200 -0.040 0.000 1.103 189 S HN 0.082 nan 8.310 nan 0.000 0.453 190 A N 1.340 124.167 122.820 0.012 0.000 2.593 190 A HA 0.982 5.302 4.320 -0.000 0.000 0.290 190 A C -0.657 176.987 177.584 0.099 0.000 1.126 190 A CA -0.880 51.206 52.037 0.083 0.000 0.695 190 A CB 1.580 20.685 19.000 0.175 0.000 1.290 190 A HN 1.047 nan 8.150 nan 0.000 0.414 191 T N 0.675 115.294 114.554 0.108 0.000 2.900 191 T HA 0.666 5.016 4.350 -0.000 0.000 0.295 191 T C -0.959 173.824 174.700 0.138 0.000 1.044 191 T CA -0.121 62.051 62.100 0.120 0.000 0.995 191 T CB 1.019 69.935 68.868 0.081 0.000 1.072 191 T HN 0.486 nan 8.240 nan 0.000 0.473 192 I N 2.411 123.099 120.570 0.196 0.000 2.478 192 I HA 0.410 4.579 4.170 -0.000 0.000 0.287 192 I C -0.598 175.677 176.117 0.263 0.000 1.042 192 I CA -0.667 60.756 61.300 0.206 0.000 1.067 192 I CB 2.274 40.394 38.000 0.201 0.000 1.233 192 I HN 0.473 nan 8.210 nan 0.000 0.431 193 Q N 7.631 127.542 119.800 0.184 0.000 2.320 193 Q HA 0.591 4.931 4.340 -0.000 0.000 0.268 193 Q C -2.041 174.052 176.000 0.155 0.000 1.023 193 Q CA -0.592 55.305 55.803 0.157 0.000 0.744 193 Q CB 1.738 30.529 28.738 0.088 0.000 1.246 193 Q HN 0.642 nan 8.270 nan 0.000 0.462 194 L N 5.006 126.357 121.223 0.214 0.000 2.305 194 L HA 0.642 4.982 4.340 -0.000 0.000 0.284 194 L C -0.353 176.586 176.870 0.115 0.000 1.013 194 L CA -0.813 54.139 54.840 0.186 0.000 0.819 194 L CB 1.336 43.562 42.059 0.279 0.000 1.227 194 L HN 0.580 nan 8.230 nan 0.000 0.417 195 R N 4.567 125.063 120.500 -0.006 0.000 2.494 195 R HA 0.747 5.087 4.340 -0.000 0.000 0.305 195 R C -1.419 174.684 176.300 -0.327 0.000 0.959 195 R CA -0.830 55.141 56.100 -0.215 0.000 0.864 195 R CB 1.698 31.803 30.300 -0.324 0.000 1.159 195 R HN 0.500 nan 8.270 nan 0.000 0.446 196 L N 3.507 124.508 121.223 -0.371 0.000 2.313 196 L HA 0.507 4.847 4.340 -0.000 0.000 0.283 196 L C -0.999 175.548 176.870 -0.538 0.000 1.013 196 L CA -1.127 53.500 54.840 -0.355 0.000 0.816 196 L CB 0.773 42.786 42.059 -0.076 0.000 1.236 196 L HN 0.570 nan 8.230 nan 0.000 0.419 197 Y N 2.172 122.316 120.300 -0.259 0.000 2.487 197 Y HA 0.662 5.212 4.550 -0.000 0.000 0.337 197 Y C -0.315 175.344 175.900 -0.401 0.000 1.076 197 Y CA -0.612 57.410 58.100 -0.130 0.000 1.115 197 Y CB 1.828 40.275 38.460 -0.022 0.000 1.235 197 Y HN 0.273 nan 8.280 nan 0.000 0.468 198 F N 0.332 120.483 119.950 0.335 0.000 2.588 198 F HA 0.355 4.882 4.527 -0.000 0.000 0.314 198 F C -0.312 175.643 175.800 0.259 0.000 1.069 198 F CA -1.246 56.921 58.000 0.279 0.000 0.931 198 F CB 1.493 40.675 39.000 0.303 0.000 1.260 198 F HN 0.511 nan 8.300 nan 0.000 0.465 199 D N -0.886 119.747 120.400 0.389 0.000 2.478 199 D HA 0.175 4.815 4.640 -0.000 0.000 0.269 199 D C 1.060 177.557 176.300 0.328 0.000 1.232 199 D CA -0.288 53.867 54.000 0.259 0.000 1.059 199 D CB 0.230 41.133 40.800 0.172 0.000 1.104 199 D HN 0.423 nan 8.370 nan 0.000 0.566 200 S N -1.200 114.630 115.700 0.216 0.000 2.469 200 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 200 S C 1.542 176.303 174.600 0.267 0.000 0.998 200 S CA 0.779 59.124 58.200 0.242 0.000 0.957 200 S CB -0.606 62.666 63.200 0.121 0.000 0.764 200 S HN 0.375 nan 8.310 nan 0.000 0.514 201 S N 0.590 116.418 115.700 0.213 0.000 2.501 201 S HA 0.418 4.888 4.470 -0.000 0.000 0.220 201 S C 1.460 176.152 174.600 0.154 0.000 0.997 201 S CA 0.428 58.724 58.200 0.161 0.000 0.919 201 S CB -0.094 63.185 63.200 0.131 0.000 0.778 201 S HN 1.089 nan 8.310 nan 0.000 0.523 202 G N 2.207 111.135 108.800 0.214 0.000 2.130 202 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 202 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 202 G C -0.406 174.683 174.900 0.315 0.000 0.999 202 G CA -0.511 44.667 45.100 0.130 0.000 0.686 202 G HN 0.412 nan 8.290 nan 0.000 0.515 203 N N -0.065 118.856 118.700 0.368 0.000 2.487 203 N HA 0.515 5.255 4.740 -0.000 0.000 0.292 203 N C 0.153 175.879 175.510 0.360 0.000 1.108 203 N CA -0.676 52.578 53.050 0.340 0.000 0.956 203 N CB 1.805 40.407 38.487 0.191 0.000 1.176 203 N HN 0.247 nan 8.380 nan 0.000 0.484 204 L N 1.659 123.001 121.223 0.199 0.000 2.499 204 L HA 0.102 4.442 4.340 -0.000 0.000 0.273 204 L C -0.231 176.604 176.870 -0.058 0.000 1.195 204 L CA 0.337 55.089 54.840 -0.148 0.000 0.882 204 L CB 0.004 41.998 42.059 -0.107 0.000 1.133 204 L HN 0.385 nan 8.230 nan 0.000 0.483 205 L N 5.756 126.921 121.223 -0.096 0.000 2.358 205 L HA 0.124 4.464 4.340 -0.000 0.000 0.274 205 L C 1.279 178.145 176.870 -0.006 0.000 1.136 205 L CA -0.132 54.704 54.840 -0.006 0.000 0.970 205 L CB 0.061 42.139 42.059 0.030 0.000 1.314 205 L HN 0.748 nan 8.230 nan 0.000 0.427 206 T N 0.012 114.564 114.554 -0.003 0.000 3.541 206 T HA -0.041 4.309 4.350 -0.000 0.000 0.255 206 T C 0.906 175.616 174.700 0.016 0.000 1.158 206 T CA 0.806 62.908 62.100 0.002 0.000 1.000 206 T CB -0.306 68.567 68.868 0.008 0.000 1.008 206 T HN 0.572 nan 8.240 nan 0.000 0.568 207 D N -0.198 120.216 120.400 0.023 0.000 2.766 207 D HA 0.053 4.693 4.640 -0.000 0.000 0.284 207 D C 1.643 177.965 176.300 0.038 0.000 1.050 207 D CA 0.259 54.273 54.000 0.022 0.000 0.945 207 D CB 0.214 41.020 40.800 0.010 0.000 1.272 207 D HN 0.382 nan 8.370 nan 0.000 0.482 208 E N 1.262 121.492 120.200 0.050 0.000 2.208 208 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 208 E C 0.349 177.097 176.600 0.246 0.000 0.988 208 E CA 0.447 56.897 56.400 0.083 0.000 0.828 208 E CB 0.259 29.926 29.700 -0.054 0.000 0.763 208 E HN -0.045 nan 8.360 nan 0.000 0.478 209 S N 0.816 116.636 115.700 0.201 0.000 2.586 209 S HA 0.137 4.607 4.470 -0.000 0.000 0.274 209 S C 0.491 175.131 174.600 0.067 0.000 1.281 209 S CA -0.547 57.728 58.200 0.126 0.000 1.035 209 S CB 1.067 64.264 63.200 -0.005 0.000 0.962 209 S HN 0.175 nan 8.310 nan 0.000 0.512 210 N N 0.489 119.218 118.700 0.048 0.000 2.459 210 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 210 N C 0.006 175.537 175.510 0.035 0.000 1.046 210 N CA 0.245 53.323 53.050 0.047 0.000 0.904 210 N CB -0.094 38.428 38.487 0.058 0.000 0.964 210 N HN 0.377 nan 8.380 nan 0.000 0.444 211 L N 1.277 122.516 121.223 0.026 0.000 2.278 211 L HA 0.182 4.522 4.340 -0.000 0.000 0.287 211 L C 0.126 177.003 176.870 0.011 0.000 1.072 211 L CA 0.072 54.925 54.840 0.023 0.000 0.819 211 L CB 0.710 42.788 42.059 0.033 0.000 1.176 211 L HN -0.138 nan 8.230 nan 0.000 0.435 212 K N 6.729 127.136 120.400 0.011 0.000 2.493 212 K HA 0.430 4.749 4.320 -0.000 0.000 0.207 212 K C -0.787 175.818 176.600 0.009 0.000 1.033 212 K CA 0.252 56.545 56.287 0.009 0.000 1.161 212 K CB -0.142 32.362 32.500 0.007 0.000 0.873 212 K HN 0.562 nan 8.250 nan 0.000 0.491 213 I N 1.503 122.081 120.570 0.013 0.000 2.586 213 I HA 0.200 4.369 4.170 -0.000 0.000 0.288 213 I C -2.597 173.540 176.117 0.034 0.000 1.147 213 I CA -2.225 59.086 61.300 0.019 0.000 1.047 213 I CB 2.596 40.602 38.000 0.011 0.000 1.244 213 I HN -0.206 nan 8.210 nan 0.000 0.429 214 P HA 0.137 nan 4.420 nan 0.000 0.269 214 P C -0.416 176.939 177.300 0.091 0.000 1.211 214 P CA -0.029 63.111 63.100 0.067 0.000 0.781 214 P CB 0.583 32.323 31.700 0.066 0.000 0.877 215 L N 1.360 122.662 121.223 0.132 0.000 2.479 215 L HA 0.468 4.808 4.340 -0.000 0.000 0.249 215 L C 0.931 177.872 176.870 0.119 0.000 1.178 215 L CA -0.199 54.728 54.840 0.144 0.000 0.811 215 L CB 0.216 42.379 42.059 0.174 0.000 1.187 215 L HN 0.478 nan 8.230 nan 0.000 0.480 216 K N -0.503 119.982 120.400 0.141 0.000 2.562 216 K HA 0.374 4.694 4.320 -0.000 0.000 0.267 216 K C -1.587 175.051 176.600 0.064 0.000 0.938 216 K CA -0.862 55.494 56.287 0.116 0.000 0.840 216 K CB 1.228 33.821 32.500 0.156 0.000 1.390 216 K HN 0.405 nan 8.250 nan 0.000 0.428 217 N N 1.527 120.207 118.700 -0.034 0.000 2.354 217 N HA -0.005 4.735 4.740 -0.000 0.000 0.246 217 N C 0.340 175.751 175.510 -0.165 0.000 1.285 217 N CA -0.281 52.679 53.050 -0.150 0.000 0.925 217 N CB 1.087 39.526 38.487 -0.079 0.000 1.174 217 N HN 0.625 nan 8.380 nan 0.000 0.478 218 K N 0.362 120.556 120.400 -0.345 0.000 2.217 218 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 218 K C 0.875 177.418 176.600 -0.094 0.000 1.051 218 K CA 0.427 56.485 56.287 -0.382 0.000 0.952 218 K CB 0.082 32.210 32.500 -0.620 0.000 0.736 218 K HN 0.629 nan 8.250 nan 0.000 0.453 231 K N 2.471 122.895 120.400 0.040 0.000 2.209 231 K HA 0.077 4.396 4.320 -0.000 0.000 0.204 231 K C 1.817 178.338 176.600 -0.132 0.000 1.048 231 K CA 1.411 57.641 56.287 -0.094 0.000 0.940 231 K CB -0.197 32.290 32.500 -0.020 0.000 0.729 231 K HN 0.358 nan 8.250 nan 0.000 0.451 232 A N -0.240 122.522 122.820 -0.098 0.000 2.168 232 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 232 A C 1.306 178.687 177.584 -0.338 0.000 1.152 232 A CA 0.648 52.543 52.037 -0.237 0.000 0.716 232 A CB -0.383 18.417 19.000 -0.333 0.000 0.794 232 A HN 0.340 nan 8.150 nan 0.000 0.465 233 F N -0.932 118.952 119.950 -0.110 0.000 2.714 233 F HA 0.223 4.750 4.527 -0.000 0.000 0.294 233 F C 1.115 176.896 175.800 -0.032 0.000 1.120 233 F CA -0.101 57.862 58.000 -0.062 0.000 1.398 233 F CB -0.066 38.894 39.000 -0.067 0.000 1.120 233 F HN 0.026 nan 8.300 nan 0.000 0.589 234 M N 1.387 120.930 119.600 -0.096 0.000 2.232 234 M HA 0.137 4.617 4.480 -0.000 0.000 0.321 234 M C -2.341 173.956 176.300 -0.006 0.000 1.101 234 M CA -2.270 52.849 55.300 -0.300 0.000 1.181 234 M CB -0.646 31.318 32.600 -1.060 0.000 1.432 234 M HN -0.273 nan 8.290 nan 0.000 0.457 235 P HA 0.061 nan 4.420 nan 0.000 0.276 235 P C -0.220 177.213 177.300 0.221 0.000 1.253 235 P CA -0.114 62.979 63.100 -0.012 0.000 0.766 235 P CB 0.365 31.902 31.700 -0.270 0.000 0.845 236 S N 2.887 118.701 115.700 0.190 0.000 2.702 236 S HA -0.057 4.413 4.470 -0.000 0.000 0.314 236 S C 1.141 175.792 174.600 0.084 0.000 1.244 236 S CA 0.370 58.632 58.200 0.104 0.000 1.058 236 S CB -0.381 62.799 63.200 -0.034 0.000 0.783 236 S HN 0.438 nan 8.310 nan 0.000 0.503 237 T N 4.724 119.369 114.554 0.150 0.000 3.118 237 T HA -0.019 4.331 4.350 -0.000 0.000 0.260 237 T C 1.711 176.431 174.700 0.033 0.000 1.139 237 T CA 1.254 63.425 62.100 0.120 0.000 1.085 237 T CB -0.172 68.776 68.868 0.134 0.000 0.934 237 T HN 0.746 nan 8.240 nan 0.000 0.518 238 T N 1.414 115.956 114.554 -0.020 0.000 2.939 238 T HA 0.226 4.576 4.350 -0.000 0.000 0.254 238 T C 2.481 177.097 174.700 -0.140 0.000 1.041 238 T CA 0.691 62.759 62.100 -0.054 0.000 1.142 238 T CB -0.247 68.595 68.868 -0.044 0.000 0.874 238 T HN 0.397 nan 8.240 nan 0.000 0.452 239 A N 0.920 123.558 122.820 -0.303 0.000 1.898 239 A HA 0.132 4.452 4.320 -0.000 0.000 0.214 239 A C 0.192 177.396 177.584 -0.633 0.000 1.183 239 A CA 0.727 52.404 52.037 -0.599 0.000 0.622 239 A CB -0.360 18.018 19.000 -1.037 0.000 0.824 239 A HN 0.572 nan 8.150 nan 0.000 0.444 240 Y N -0.471 119.809 120.300 -0.032 0.000 2.749 240 Y HA 0.453 5.003 4.550 -0.000 0.000 0.343 240 Y C -2.881 172.936 175.900 -0.139 0.000 1.015 240 Y CA -3.904 54.137 58.100 -0.099 0.000 1.270 240 Y CB 0.130 38.492 38.460 -0.162 0.000 1.097 240 Y HN 0.086 nan 8.280 nan 0.000 0.571 241 P HA 0.120 nan 4.420 nan 0.000 0.275 241 P C -0.739 176.511 177.300 -0.083 0.000 1.270 241 P CA -0.210 62.898 63.100 0.012 0.000 0.791 241 P CB 0.832 32.556 31.700 0.039 0.000 1.089 242 F N 0.547 120.500 119.950 0.006 0.000 2.332 242 F HA 0.284 4.810 4.527 -0.000 0.000 0.368 242 F C 1.011 176.815 175.800 0.006 0.000 1.110 242 F CA -0.242 57.759 58.000 0.002 0.000 1.087 242 F CB 0.276 39.265 39.000 -0.018 0.000 1.235 242 F HN 0.078 nan 8.300 nan 0.000 0.470 243 N N 0.696 119.475 118.700 0.132 0.000 2.445 243 N HA 0.143 4.883 4.740 -0.000 0.000 0.264 243 N C 0.922 176.491 175.510 0.099 0.000 1.227 243 N CA 0.276 53.384 53.050 0.096 0.000 0.963 243 N CB 1.520 40.044 38.487 0.062 0.000 1.188 243 N HN 0.607 nan 8.380 nan 0.000 0.491 244 T N -3.739 110.856 114.554 0.068 0.000 3.084 244 T HA 0.278 4.628 4.350 -0.000 0.000 0.270 244 T C 0.861 175.586 174.700 0.041 0.000 1.008 244 T CA 0.489 62.621 62.100 0.052 0.000 0.900 244 T CB 0.041 68.932 68.868 0.039 0.000 1.084 244 T HN 0.576 nan 8.240 nan 0.000 0.538 245 T N 0.840 115.419 114.554 0.042 0.000 1.850 245 T HA 0.767 5.117 4.350 -0.000 0.000 0.176 245 T C 0.853 175.576 174.700 0.038 0.000 0.702 245 T CA 0.316 62.436 62.100 0.034 0.000 1.184 245 T CB -0.486 68.399 68.868 0.028 0.000 3.221 245 T HN 0.469 nan 8.240 nan 0.000 0.405 246 T N 1.904 116.479 114.554 0.035 0.000 2.909 246 T HA 0.557 4.907 4.350 -0.000 0.000 0.286 246 T C 0.321 175.054 174.700 0.054 0.000 1.002 246 T CA -0.571 61.553 62.100 0.040 0.000 1.074 246 T CB 0.052 68.936 68.868 0.027 0.000 0.984 246 T HN 0.734 nan 8.240 nan 0.000 0.495 247 R N 2.851 123.396 120.500 0.075 0.000 2.248 247 R HA 0.297 4.636 4.340 -0.000 0.000 0.337 247 R C -1.425 174.959 176.300 0.140 0.000 1.085 247 R CA -0.766 55.396 56.100 0.103 0.000 0.934 247 R CB -0.222 30.154 30.300 0.127 0.000 1.034 247 R HN 0.447 nan 8.270 nan 0.000 0.465 248 D N 2.470 122.930 120.400 0.101 0.000 2.667 248 D HA -0.092 4.548 4.640 -0.000 0.000 0.226 248 D C 0.539 176.936 176.300 0.162 0.000 1.137 248 D CA 0.584 54.643 54.000 0.099 0.000 0.855 248 D CB 0.814 41.663 40.800 0.081 0.000 1.194 248 D HN 0.535 nan 8.370 nan 0.000 0.492 249 S N 1.459 117.215 115.700 0.092 0.000 2.481 249 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 249 S C 1.263 175.962 174.600 0.165 0.000 0.996 249 S CA 0.516 58.761 58.200 0.074 0.000 0.942 249 S CB -0.041 63.149 63.200 -0.016 0.000 0.768 249 S HN 0.491 nan 8.310 nan 0.000 0.520 250 E N 1.401 121.687 120.200 0.143 0.000 2.516 250 E HA -0.003 4.347 4.350 -0.000 0.000 0.199 250 E C 0.585 177.297 176.600 0.186 0.000 1.069 250 E CA 0.339 56.831 56.400 0.153 0.000 0.876 250 E CB -0.132 29.645 29.700 0.127 0.000 0.843 250 E HN 0.348 nan 8.360 nan 0.000 0.530 251 N N -0.459 118.342 118.700 0.168 0.000 2.236 251 N HA 0.061 4.801 4.740 -0.000 0.000 0.196 251 N C -0.859 174.515 175.510 -0.228 0.000 1.114 251 N CA 0.201 53.240 53.050 -0.019 0.000 0.859 251 N CB 0.410 38.846 38.487 -0.086 0.000 0.982 251 N HN 0.134 nan 8.380 nan 0.000 0.493 252 Y N 0.075 120.264 120.300 -0.186 0.000 2.387 252 Y HA 0.505 5.055 4.550 -0.000 0.000 0.336 252 Y C 0.334 176.059 175.900 -0.292 0.000 1.067 252 Y CA -0.889 57.030 58.100 -0.302 0.000 1.114 252 Y CB 1.688 39.997 38.460 -0.252 0.000 1.208 252 Y HN -0.247 nan 8.280 nan 0.000 0.458 253 I N 2.743 123.145 120.570 -0.280 0.000 2.412 253 I HA 0.344 4.514 4.170 -0.000 0.000 0.296 253 I C -0.876 175.069 176.117 -0.288 0.000 0.987 253 I CA -0.611 60.596 61.300 -0.154 0.000 1.180 253 I CB 1.417 39.360 38.000 -0.095 0.000 1.340 253 I HN 0.633 nan 8.210 nan 0.000 0.455 254 H N 2.707 121.810 119.070 0.054 0.000 2.717 254 H HA 0.777 5.333 4.556 -0.000 0.000 0.366 254 H C -0.033 175.301 175.328 0.009 0.000 1.132 254 H CA -0.418 55.618 56.048 -0.020 0.000 1.180 254 H CB 2.211 31.956 29.762 -0.028 0.000 1.678 254 H HN 0.792 nan 8.280 nan 0.000 0.537 255 G N 1.093 109.870 108.800 -0.039 0.000 2.561 255 G HA2 0.497 4.457 3.960 -0.000 0.000 0.310 255 G HA3 0.497 4.457 3.960 -0.000 0.000 0.310 255 G C -1.746 172.992 174.900 -0.270 0.000 1.292 255 G CA -0.658 44.400 45.100 -0.070 0.000 0.811 255 G HN 0.521 nan 8.290 nan 0.000 0.482 256 I N 0.888 121.330 120.570 -0.213 0.000 2.534 256 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 256 I C 0.308 176.193 176.117 -0.387 0.000 1.094 256 I CA -0.768 60.343 61.300 -0.317 0.000 1.055 256 I CB 1.740 39.592 38.000 -0.247 0.000 1.225 256 I HN 0.900 nan 8.210 nan 0.000 0.435 257 C N 3.974 123.010 119.300 -0.440 0.000 2.656 257 C HA 0.778 5.238 4.460 -0.000 0.000 0.404 257 C C -0.763 173.855 174.990 -0.621 0.000 1.423 257 C CA -0.757 58.062 59.018 -0.333 0.000 1.784 257 C CB 1.130 28.885 27.740 0.025 0.000 2.093 257 C HN 0.620 nan 8.230 nan 0.000 0.492 258 Y N -1.451 118.912 120.300 0.105 0.000 2.545 258 Y HA 0.573 5.123 4.550 -0.000 0.000 0.348 258 Y C -0.626 175.367 175.900 0.155 0.000 1.002 258 Y CA -0.678 57.486 58.100 0.108 0.000 1.039 258 Y CB 1.329 39.826 38.460 0.062 0.000 1.271 258 Y HN 0.825 nan 8.280 nan 0.000 0.467 259 Y N 2.813 123.229 120.300 0.193 0.000 2.352 259 Y HA 0.642 5.192 4.550 -0.000 0.000 0.339 259 Y C -0.947 175.023 175.900 0.117 0.000 0.992 259 Y CA -1.376 56.820 58.100 0.160 0.000 1.100 259 Y CB 1.110 39.700 38.460 0.217 0.000 1.192 259 Y HN 0.596 nan 8.280 nan 0.000 0.458 260 M N 6.344 125.582 119.600 -0.603 0.000 2.113 260 M HA 0.220 4.700 4.480 -0.000 0.000 0.352 260 M C 0.341 176.148 176.300 -0.821 0.000 1.170 260 M CA -0.734 54.261 55.300 -0.508 0.000 1.053 260 M CB 1.259 33.674 32.600 -0.309 0.000 1.601 260 M HN 0.875 nan 8.290 nan 0.000 0.459 261 T N -0.276 114.044 114.554 -0.390 0.000 2.795 261 T HA 0.072 4.422 4.350 -0.000 0.000 0.314 261 T C 1.246 175.820 174.700 -0.209 0.000 1.069 261 T CA -0.051 61.938 62.100 -0.184 0.000 1.071 261 T CB 0.699 69.383 68.868 -0.306 0.000 0.988 261 T HN 0.791 nan 8.240 nan 0.000 0.543 262 S N 1.286 116.991 115.700 0.009 0.000 2.362 262 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 262 S C 1.975 176.606 174.600 0.053 0.000 1.032 262 S CA 0.929 59.172 58.200 0.072 0.000 0.973 262 S CB -1.097 62.234 63.200 0.217 0.000 0.849 262 S HN 0.961 nan 8.310 nan 0.000 0.465 263 Y N 2.678 122.997 120.300 0.032 0.000 2.269 263 Y HA 0.283 4.833 4.550 -0.000 0.000 0.294 263 Y C 1.669 177.576 175.900 0.011 0.000 1.120 263 Y CA 0.737 58.850 58.100 0.021 0.000 1.159 263 Y CB -0.540 37.937 38.460 0.029 0.000 1.024 263 Y HN 0.434 nan 8.280 nan 0.000 0.532 264 D N -1.780 118.318 120.400 -0.504 0.000 2.503 264 D HA 0.115 4.754 4.640 -0.000 0.000 0.218 264 D C 0.793 176.951 176.300 -0.237 0.000 1.183 264 D CA -0.261 53.578 54.000 -0.268 0.000 0.827 264 D CB 0.149 40.829 40.800 -0.200 0.000 1.034 264 D HN 0.061 nan 8.370 nan 0.000 0.510 265 R N -0.220 120.120 120.500 -0.266 0.000 3.884 265 R HA -0.171 4.169 4.340 -0.000 0.000 0.464 265 R C 0.460 176.654 176.300 -0.176 0.000 0.963 265 R CA 1.096 57.081 56.100 -0.191 0.000 1.408 265 R CB -3.182 27.045 30.300 -0.122 0.000 2.054 265 R HN 0.582 nan 8.270 nan 0.000 0.522 266 S N 0.658 116.243 115.700 -0.191 0.000 2.572 266 S HA 0.277 4.747 4.470 -0.000 0.000 0.262 266 S C 0.502 175.053 174.600 -0.080 0.000 1.375 266 S CA -0.402 57.727 58.200 -0.120 0.000 0.996 266 S CB 0.763 63.902 63.200 -0.102 0.000 0.892 266 S HN 0.153 nan 8.310 nan 0.000 0.562 267 L N 1.319 122.523 121.223 -0.032 0.000 2.309 267 L HA 0.586 4.926 4.340 -0.000 0.000 0.282 267 L C -0.482 176.463 176.870 0.124 0.000 1.036 267 L CA -0.321 54.539 54.840 0.033 0.000 0.806 267 L CB 1.635 43.670 42.059 -0.041 0.000 1.220 267 L HN 0.652 nan 8.230 nan 0.000 0.429 268 V N 4.477 124.521 119.914 0.217 0.000 2.443 268 V HA 0.409 4.529 4.120 -0.000 0.000 0.293 268 V C -2.291 173.915 176.094 0.187 0.000 1.021 268 V CA -1.733 60.675 62.300 0.180 0.000 0.848 268 V CB 1.792 33.702 31.823 0.144 0.000 0.998 268 V HN 0.598 nan 8.190 nan 0.000 0.424 269 P HA 0.237 nan 4.420 nan 0.000 0.267 269 P C -0.779 176.451 177.300 -0.117 0.000 1.209 269 P CA 0.222 63.298 63.100 -0.041 0.000 0.763 269 P CB 0.427 32.126 31.700 -0.001 0.000 0.816 270 L N 3.891 125.008 121.223 -0.177 0.000 2.322 270 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 270 L C 0.397 177.188 176.870 -0.131 0.000 1.014 270 L CA -0.842 53.950 54.840 -0.079 0.000 0.815 270 L CB 1.275 43.391 42.059 0.095 0.000 1.247 270 L HN 0.203 nan 8.230 nan 0.000 0.421 271 N N 2.962 121.603 118.700 -0.099 0.000 2.411 271 N HA 0.311 5.051 4.740 -0.000 0.000 0.259 271 N C -0.654 174.732 175.510 -0.206 0.000 1.103 271 N CA -0.178 52.787 53.050 -0.143 0.000 0.954 271 N CB 1.000 39.432 38.487 -0.092 0.000 1.085 271 N HN 0.361 nan 8.380 nan 0.000 0.485 272 I N 1.536 121.874 120.570 -0.387 0.000 2.392 272 I HA 0.486 4.656 4.170 -0.000 0.000 0.295 272 I C -0.365 175.434 176.117 -0.529 0.000 0.985 272 I CA -0.405 60.503 61.300 -0.654 0.000 1.221 272 I CB 1.084 38.454 38.000 -1.051 0.000 1.366 272 I HN 0.498 nan 8.210 nan 0.000 0.467 273 S N 7.664 123.063 115.700 -0.501 0.000 2.614 273 S HA 0.663 5.133 4.470 -0.000 0.000 0.275 273 S C -1.044 173.259 174.600 -0.495 0.000 1.161 273 S CA -0.745 57.190 58.200 -0.442 0.000 0.969 273 S CB 0.780 63.839 63.200 -0.236 0.000 1.059 273 S HN 0.479 nan 8.310 nan 0.000 0.482 274 I N 4.367 124.610 120.570 -0.546 0.000 2.354 274 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 274 I C -0.043 175.653 176.117 -0.703 0.000 1.007 274 I CA -0.548 60.353 61.300 -0.665 0.000 1.167 274 I CB 1.630 39.185 38.000 -0.741 0.000 1.320 274 I HN 0.702 nan 8.210 nan 0.000 0.458 275 M N 7.666 126.801 119.600 -0.775 0.000 2.144 275 M HA 0.452 4.932 4.480 -0.000 0.000 0.356 275 M C -1.421 174.441 176.300 -0.730 0.000 1.217 275 M CA -0.298 54.436 55.300 -0.942 0.000 1.087 275 M CB 0.788 32.747 32.600 -1.069 0.000 1.609 275 M HN 0.505 nan 8.290 nan 0.000 0.467 276 L N 6.593 127.394 121.223 -0.703 0.000 2.265 276 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 276 L C 0.237 176.816 176.870 -0.485 0.000 1.033 276 L CA -0.710 53.765 54.840 -0.610 0.000 0.814 276 L CB 0.620 42.189 42.059 -0.816 0.000 1.203 276 L HN 0.957 nan 8.230 nan 0.000 0.423 277 N N 1.627 120.052 118.700 -0.458 0.000 1.191 277 N HA -0.385 4.355 4.740 -0.000 0.000 0.120 277 N C 1.057 176.102 175.510 -0.774 0.000 0.826 277 N CA 1.195 53.768 53.050 -0.794 0.000 0.876 277 N CB -0.859 37.001 38.487 -1.046 0.000 1.050 277 N HN 0.839 nan 8.380 nan 0.000 0.603 278 S N -1.668 113.415 115.700 -1.027 0.000 1.539 278 S HA -0.261 4.209 4.470 -0.000 0.000 0.239 278 S C -0.109 174.440 174.600 -0.085 0.000 0.755 278 S CA 1.933 59.889 58.200 -0.407 0.000 1.322 278 S CB -0.639 62.421 63.200 -0.234 0.000 1.628 278 S HN 0.677 nan 8.310 nan 0.000 0.515 279 R N 1.665 122.155 120.500 -0.016 0.000 2.540 279 R HA 0.667 5.007 4.340 -0.000 0.000 0.287 279 R C -0.093 176.472 176.300 0.443 0.000 0.980 279 R CA 0.265 56.483 56.100 0.198 0.000 0.966 279 R CB 1.336 31.712 30.300 0.127 0.000 1.106 279 R HN 0.506 nan 8.270 nan 0.000 0.480 280 T N 1.262 116.002 114.554 0.311 0.000 2.933 280 T HA 0.491 4.841 4.350 -0.000 0.000 0.305 280 T C 0.374 175.062 174.700 -0.019 0.000 1.092 280 T CA -0.692 61.507 62.100 0.165 0.000 1.008 280 T CB 0.757 69.617 68.868 -0.013 0.000 1.102 280 T HN 0.642 nan 8.240 nan 0.000 0.469 281 I N 1.325 121.779 120.570 -0.194 0.000 4.102 281 I HA 0.618 4.788 4.170 -0.000 0.000 0.325 281 I C 0.027 176.025 176.117 -0.199 0.000 1.471 281 I CA -0.534 60.647 61.300 -0.198 0.000 1.133 281 I CB 0.468 38.310 38.000 -0.263 0.000 1.184 281 I HN 0.403 nan 8.210 nan 0.000 0.451 282 S N 0.197 115.781 115.700 -0.192 0.000 2.567 282 S HA 0.312 4.782 4.470 -0.000 0.000 0.270 282 S C 0.760 175.281 174.600 -0.131 0.000 1.152 282 S CA 0.174 58.282 58.200 -0.154 0.000 0.835 282 S CB 1.523 64.616 63.200 -0.177 0.000 1.115 282 S HN 0.344 nan 8.310 nan 0.000 0.459 283 S N 2.292 117.933 115.700 -0.099 0.000 2.447 283 S HA -0.044 4.426 4.470 -0.000 0.000 0.233 283 S C 1.159 175.706 174.600 -0.088 0.000 1.006 283 S CA 0.889 59.036 58.200 -0.089 0.000 0.957 283 S CB -0.502 62.660 63.200 -0.063 0.000 0.773 283 S HN 0.658 nan 8.310 nan 0.000 0.507 284 N N 1.466 120.119 118.700 -0.078 0.000 2.354 284 N HA 0.104 4.844 4.740 -0.000 0.000 0.179 284 N C 0.226 175.712 175.510 -0.040 0.000 1.021 284 N CA 0.355 53.378 53.050 -0.046 0.000 0.887 284 N CB -0.361 38.109 38.487 -0.028 0.000 0.974 284 N HN 0.302 nan 8.380 nan 0.000 0.437 285 V N 1.134 120.999 119.914 -0.082 0.000 2.655 285 V HA 0.233 4.353 4.120 -0.000 0.000 0.300 285 V C 1.100 177.112 176.094 -0.136 0.000 1.044 285 V CA 0.239 62.514 62.300 -0.041 0.000 1.095 285 V CB 1.268 33.052 31.823 -0.066 0.000 0.952 285 V HN 0.229 nan 8.190 nan 0.000 0.485 286 A N 3.501 126.298 122.820 -0.038 0.000 2.263 286 A HA 0.505 4.825 4.320 -0.000 0.000 0.200 286 A C 0.044 177.361 177.584 -0.444 0.000 1.428 286 A CA 0.181 52.041 52.037 -0.296 0.000 1.050 286 A CB 0.524 19.435 19.000 -0.148 0.000 1.226 286 A HN 0.694 nan 8.150 nan 0.000 0.501 287 Y N -1.534 118.993 120.300 0.379 0.000 2.571 287 Y HA 0.668 5.218 4.550 -0.000 0.000 0.341 287 Y C -0.153 176.097 175.900 0.583 0.000 1.076 287 Y CA -0.604 57.791 58.100 0.491 0.000 1.029 287 Y CB 1.946 40.567 38.460 0.268 0.000 1.308 287 Y HN 0.285 nan 8.280 nan 0.000 0.461 288 A N 2.389 125.532 122.820 0.537 0.000 2.547 288 A HA 0.883 5.203 4.320 -0.000 0.000 0.297 288 A C -1.819 175.766 177.584 0.001 0.000 1.056 288 A CA -0.558 51.654 52.037 0.292 0.000 0.688 288 A CB 1.133 20.299 19.000 0.276 0.000 1.282 288 A HN 0.645 nan 8.150 nan 0.000 0.400 289 I N 1.474 121.996 120.570 -0.080 0.000 2.512 289 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 289 I C -0.455 175.393 176.117 -0.448 0.000 1.069 289 I CA -0.237 60.877 61.300 -0.309 0.000 1.056 289 I CB 2.186 40.079 38.000 -0.179 0.000 1.229 289 I HN 0.809 nan 8.210 nan 0.000 0.429 290 Q N 6.628 126.073 119.800 -0.592 0.000 2.357 290 Q HA 0.503 4.843 4.340 -0.000 0.000 0.266 290 Q C -1.805 173.834 176.000 -0.601 0.000 1.021 290 Q CA -0.559 54.957 55.803 -0.479 0.000 0.784 290 Q CB 1.268 29.791 28.738 -0.359 0.000 1.243 290 Q HN 0.468 nan 8.270 nan 0.000 0.465 291 F N 2.182 121.980 119.950 -0.252 0.000 2.404 291 F HA 0.358 4.885 4.527 -0.000 0.000 0.345 291 F C 0.302 175.879 175.800 -0.371 0.000 1.110 291 F CA -0.482 57.266 58.000 -0.419 0.000 1.130 291 F CB 1.411 40.172 39.000 -0.398 0.000 1.129 291 F HN 0.517 nan 8.300 nan 0.000 0.500 292 E N 4.273 124.258 120.200 -0.359 0.000 2.255 292 E HA 0.182 4.532 4.350 -0.000 0.000 0.256 292 E C -1.580 174.861 176.600 -0.265 0.000 0.887 292 E CA -0.548 55.746 56.400 -0.175 0.000 0.782 292 E CB 0.968 30.609 29.700 -0.099 0.000 1.214 292 E HN 0.554 nan 8.360 nan 0.000 0.417 293 W N 3.211 124.515 121.300 0.006 0.000 2.417 293 W HA 0.406 5.066 4.660 -0.000 0.000 0.317 293 W C 0.056 176.575 176.519 0.001 0.000 1.121 293 W CA -0.761 56.578 57.345 -0.010 0.000 1.208 293 W CB 1.497 30.971 29.460 0.023 0.000 1.253 293 W HN 0.425 nan 8.180 nan 0.000 0.533 294 N N 3.232 122.032 118.700 0.167 0.000 2.461 294 N HA 0.183 4.923 4.740 -0.000 0.000 0.284 294 N C -1.426 174.089 175.510 0.007 0.000 1.049 294 N CA -0.589 52.506 53.050 0.076 0.000 0.889 294 N CB 2.450 40.947 38.487 0.016 0.000 1.365 294 N HN 0.155 nan 8.380 nan 0.000 0.499 295 L N 2.920 124.122 121.223 -0.036 0.000 2.350 295 L HA 0.464 4.803 4.340 -0.000 0.000 0.275 295 L C -0.179 176.615 176.870 -0.127 0.000 1.099 295 L CA 0.066 54.791 54.840 -0.192 0.000 0.808 295 L CB 0.410 42.208 42.059 -0.435 0.000 1.149 295 L HN 0.658 nan 8.230 nan 0.000 0.442 296 N N 3.774 122.393 118.700 -0.135 0.000 2.976 296 N HA 0.604 5.344 4.740 -0.000 0.000 0.249 296 N C -1.927 173.535 175.510 -0.080 0.000 1.258 296 N CA -0.070 52.927 53.050 -0.088 0.000 0.864 296 N CB 0.841 39.292 38.487 -0.060 0.000 1.551 296 N HN 0.907 nan 8.380 nan 0.000 0.607 297 A N 1.625 124.400 122.820 -0.076 0.000 2.527 297 A HA 0.680 5.000 4.320 -0.000 0.000 0.293 297 A C 0.715 178.278 177.584 -0.034 0.000 1.117 297 A CA -0.066 51.938 52.037 -0.054 0.000 0.723 297 A CB 1.161 20.122 19.000 -0.066 0.000 1.313 297 A HN 0.632 nan 8.150 nan 0.000 0.411 298 K N 0.107 120.495 120.400 -0.019 0.000 2.280 298 K HA 0.125 4.445 4.320 -0.000 0.000 0.202 298 K C 0.468 177.063 176.600 -0.008 0.000 1.047 298 K CA 2.119 58.400 56.287 -0.010 0.000 0.942 298 K CB -0.700 31.799 32.500 -0.002 0.000 0.739 298 K HN 1.067 nan 8.250 nan 0.000 0.457 299 E N -1.223 118.972 120.200 -0.008 0.000 2.375 299 E HA 0.347 4.697 4.350 -0.000 0.000 0.280 299 E C -0.714 175.883 176.600 -0.005 0.000 0.972 299 E CA -0.402 55.998 56.400 -0.002 0.000 0.782 299 E CB 1.161 30.868 29.700 0.012 0.000 1.229 299 E HN 0.093 nan 8.360 nan 0.000 0.439 300 S N 1.633 117.331 115.700 -0.003 0.000 2.552 300 S HA 0.082 4.552 4.470 -0.000 0.000 0.289 300 S C -1.690 172.931 174.600 0.035 0.000 1.304 300 S CA -0.544 57.653 58.200 -0.004 0.000 1.063 300 S CB 0.430 63.638 63.200 0.013 0.000 0.848 300 S HN 0.521 nan 8.310 nan 0.000 0.499 301 P HA 0.105 nan 4.420 nan 0.000 0.220 301 P C 0.183 177.641 177.300 0.262 0.000 1.152 301 P CA 1.100 64.277 63.100 0.128 0.000 0.812 301 P CB 0.173 31.896 31.700 0.038 0.000 0.792 302 E N -1.380 118.934 120.200 0.189 0.000 2.281 302 E HA 0.353 4.703 4.350 -0.000 0.000 0.262 302 E C 0.313 176.968 176.600 0.091 0.000 0.933 302 E CA -0.241 56.280 56.400 0.202 0.000 0.809 302 E CB 1.589 31.413 29.700 0.205 0.000 1.242 302 E HN -0.093 nan 8.360 nan 0.000 0.418 303 S N -0.083 115.645 115.700 0.046 0.000 2.733 303 S HA 0.257 4.727 4.470 -0.000 0.000 0.247 303 S C 0.287 174.891 174.600 0.007 0.000 1.043 303 S CA -0.354 57.846 58.200 -0.001 0.000 1.066 303 S CB 0.242 63.406 63.200 -0.061 0.000 1.045 303 S HN 0.371 nan 8.310 nan 0.000 0.586 304 N N 0.030 118.750 118.700 0.033 0.000 3.116 304 N HA 0.466 5.206 4.740 -0.000 0.000 0.244 304 N C -1.852 173.684 175.510 0.043 0.000 1.485 304 N CA -0.747 52.319 53.050 0.028 0.000 0.884 304 N CB 0.629 39.126 38.487 0.017 0.000 1.415 304 N HN 0.048 nan 8.380 nan 0.000 0.524 305 I N 1.314 121.900 120.570 0.026 0.000 2.752 305 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 305 I C 0.447 176.588 176.117 0.040 0.000 1.197 305 I CA 0.802 62.114 61.300 0.020 0.000 1.432 305 I CB -0.181 37.822 38.000 0.004 0.000 1.359 305 I HN 0.544 nan 8.210 nan 0.000 0.571 306 A N 3.913 126.758 122.820 0.042 0.000 2.540 306 A HA 0.580 4.900 4.320 -0.000 0.000 0.297 306 A C -0.309 177.306 177.584 0.052 0.000 1.056 306 A CA -0.743 51.339 52.037 0.076 0.000 0.700 306 A CB 0.665 19.764 19.000 0.164 0.000 1.280 306 A HN 0.544 nan 8.150 nan 0.000 0.398 307 T N 2.810 117.387 114.554 0.039 0.000 2.792 307 T HA 0.174 4.524 4.350 -0.000 0.000 0.286 307 T C 0.440 175.165 174.700 0.041 0.000 0.970 307 T CA 0.564 62.666 62.100 0.002 0.000 1.187 307 T CB -0.378 68.485 68.868 -0.009 0.000 0.915 307 T HN 0.533 nan 8.240 nan 0.000 0.529 308 L N 5.698 126.876 121.223 -0.074 0.000 2.418 308 L HA 0.312 4.651 4.340 -0.000 0.000 0.274 308 L C 0.247 177.086 176.870 -0.053 0.000 1.135 308 L CA -0.124 54.635 54.840 -0.135 0.000 0.870 308 L CB 0.233 41.991 42.059 -0.502 0.000 1.154 308 L HN 0.771 nan 8.230 nan 0.000 0.462 309 T N -0.056 114.573 114.554 0.126 0.000 2.890 309 T HA 0.354 4.704 4.350 -0.000 0.000 0.295 309 T C -0.155 174.590 174.700 0.075 0.000 0.993 309 T CA -0.679 61.431 62.100 0.017 0.000 0.979 309 T CB 1.326 70.180 68.868 -0.024 0.000 0.967 309 T HN 0.618 nan 8.240 nan 0.000 0.441 310 T N 0.707 115.224 114.554 -0.063 0.000 2.744 310 T HA 0.520 4.870 4.350 -0.000 0.000 0.291 310 T C 0.563 175.277 174.700 0.024 0.000 0.957 310 T CA -0.596 61.491 62.100 -0.022 0.000 1.002 310 T CB 1.012 69.711 68.868 -0.282 0.000 0.919 310 T HN 0.870 nan 8.240 nan 0.000 0.468 311 S N 4.755 120.511 115.700 0.093 0.000 2.554 311 S HA 0.116 4.586 4.470 -0.000 0.000 0.290 311 S C -2.253 172.352 174.600 0.009 0.000 1.309 311 S CA -0.798 57.449 58.200 0.078 0.000 1.047 311 S CB -0.621 62.683 63.200 0.173 0.000 0.828 311 S HN 0.657 nan 8.310 nan 0.000 0.509 312 P HA 0.148 nan 4.420 nan 0.000 0.263 312 P C -0.994 175.972 177.300 -0.558 0.000 1.195 312 P CA 0.165 63.011 63.100 -0.423 0.000 0.762 312 P CB -0.021 31.399 31.700 -0.466 0.000 0.799 313 F N 5.640 125.245 119.950 -0.575 0.000 2.449 313 F HA 0.542 5.069 4.527 -0.000 0.000 0.342 313 F C -1.212 174.388 175.800 -0.334 0.000 1.127 313 F CA -1.356 56.351 58.000 -0.488 0.000 0.975 313 F CB 0.524 39.460 39.000 -0.106 0.000 1.146 313 F HN 0.113 nan 8.300 nan 0.000 0.444 314 F N 7.142 126.769 119.950 -0.538 0.000 2.397 314 F HA 0.672 5.199 4.527 -0.000 0.000 0.331 314 F C -0.371 175.055 175.800 -0.624 0.000 1.090 314 F CA -0.874 56.852 58.000 -0.457 0.000 1.065 314 F CB 0.980 39.851 39.000 -0.216 0.000 1.184 314 F HN 0.467 nan 8.300 nan 0.000 0.499 315 F N -1.491 118.312 119.950 -0.244 0.000 2.923 315 F HA 0.883 5.410 4.527 -0.000 0.000 0.323 315 F C -1.090 174.677 175.800 -0.055 0.000 1.189 315 F CA -1.411 56.477 58.000 -0.186 0.000 0.930 315 F CB 1.498 40.416 39.000 -0.137 0.000 1.414 315 F HN 0.300 nan 8.300 nan 0.000 0.496 316 S N -0.411 115.418 115.700 0.215 0.000 2.537 316 S HA 0.657 5.127 4.470 -0.000 0.000 0.271 316 S C -2.115 172.615 174.600 0.215 0.000 1.148 316 S CA -0.769 57.455 58.200 0.040 0.000 0.868 316 S CB 1.831 65.025 63.200 -0.010 0.000 1.115 316 S HN 1.009 nan 8.310 nan 0.000 0.461 317 Y N -0.851 119.573 120.300 0.207 0.000 2.571 317 Y HA 0.719 5.268 4.550 -0.000 0.000 0.341 317 Y C -1.022 175.031 175.900 0.255 0.000 1.076 317 Y CA -1.537 56.722 58.100 0.265 0.000 1.029 317 Y CB 0.263 38.846 38.460 0.205 0.000 1.308 317 Y HN 0.551 nan 8.280 nan 0.000 0.461 318 I N 4.899 125.794 120.570 0.541 0.000 2.581 318 I HA 0.154 4.323 4.170 -0.000 0.000 0.285 318 I C 0.581 176.893 176.117 0.325 0.000 1.129 318 I CA 0.049 61.503 61.300 0.257 0.000 1.397 318 I CB 0.238 38.266 38.000 0.046 0.000 1.399 318 I HN 0.733 nan 8.210 nan 0.000 0.537 319 R N 4.592 125.212 120.500 0.200 0.000 2.532 319 R HA 0.454 4.794 4.340 -0.000 0.000 0.272 319 R C -0.263 176.087 176.300 0.084 0.000 1.032 319 R CA -0.846 55.373 56.100 0.199 0.000 1.089 319 R CB 1.027 31.369 30.300 0.071 0.000 1.098 319 R HN 0.387 nan 8.270 nan 0.000 0.526 320 E N 0.932 121.173 120.200 0.069 0.000 2.408 320 E HA 0.035 4.385 4.350 -0.000 0.000 0.259 320 E C -0.969 175.624 176.600 -0.013 0.000 1.110 320 E CA 0.154 56.578 56.400 0.040 0.000 0.929 320 E CB 0.661 30.382 29.700 0.036 0.000 0.971 320 E HN 0.567 nan 8.360 nan 0.000 0.438 321 D N 0.000 120.399 120.400 -0.002 0.000 6.856 321 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 321 D CA 0.000 53.985 54.000 -0.024 0.000 0.868 321 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683