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 3l88_1_L DATA FIRST_RESID 130 DATA SEQUENCE SINTLWTGIK PPPNCQIVEN TDTNDGKLTL VLVKNGGLVN GYVSLVGVSD DATA SEQUENCE TVNQMFTQKS ATIQLRLYFD SSGNLLTDES NLKIPLKNKX XXXXXXXXXS 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 0.000 174.585 174.600 -0.025 0.000 1.055 130 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 130 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 131 I N 3.424 123.992 120.570 -0.003 0.000 2.471 131 I HA 0.565 4.733 4.170 -0.002 0.000 0.294 131 I C 0.305 176.475 176.117 0.089 0.000 1.123 131 I CA 0.707 62.029 61.300 0.036 0.000 1.336 131 I CB -1.168 36.875 38.000 0.071 0.000 1.430 131 I HN 0.704 nan 8.210 nan 0.000 0.533 132 N N 1.789 120.535 118.700 0.077 0.000 2.184 132 N HA 0.244 4.983 4.740 -0.002 0.000 0.234 132 N C -0.316 175.302 175.510 0.180 0.000 1.282 132 N CA 0.209 53.312 53.050 0.088 0.000 0.877 132 N CB 0.812 39.283 38.487 -0.028 0.000 1.184 132 N HN 0.467 nan 8.380 nan 0.000 0.510 133 T N 0.867 115.476 114.554 0.092 0.000 2.991 133 T HA 0.430 4.779 4.350 -0.002 0.000 0.303 133 T C -1.721 172.680 174.700 -0.498 0.000 1.015 133 T CA -0.495 61.492 62.100 -0.189 0.000 1.007 133 T CB 1.856 70.431 68.868 -0.487 0.000 1.034 133 T HN 0.104 nan 8.240 nan 0.000 0.446 134 L N 5.755 126.574 121.223 -0.674 0.000 2.333 134 L HA 0.928 5.267 4.340 -0.002 0.000 0.280 134 L C -1.565 175.253 176.870 -0.088 0.000 1.004 134 L CA -0.095 54.368 54.840 -0.627 0.000 0.820 134 L CB 0.826 42.194 42.059 -1.151 0.000 1.247 134 L HN 0.805 nan 8.230 nan 0.000 0.416 135 W N 2.424 123.646 121.300 -0.130 0.000 2.959 135 W HA 0.464 5.123 4.660 -0.002 0.000 0.358 135 W C -0.041 176.479 176.519 0.002 0.000 1.228 135 W CA -0.505 56.821 57.345 -0.032 0.000 1.183 135 W CB 0.186 29.626 29.460 -0.034 0.000 1.467 135 W HN 0.488 nan 8.180 nan 0.000 0.578 136 T N -0.470 114.113 114.554 0.049 0.000 3.129 136 T HA 0.451 4.800 4.350 -0.002 0.000 0.251 136 T C 0.969 175.419 174.700 -0.417 0.000 1.117 136 T CA 0.787 62.820 62.100 -0.111 0.000 1.034 136 T CB -0.819 68.013 68.868 -0.060 0.000 0.968 136 T HN 1.985 nan 8.240 nan 0.000 0.526 137 G N 1.329 109.439 108.800 -1.151 0.000 2.814 137 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.677 137 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.677 137 G C -0.566 173.729 174.900 -1.008 0.000 1.429 137 G CA -0.632 43.610 45.100 -1.431 0.000 0.868 137 G HN 0.603 nan 8.290 nan 0.000 0.553 138 I N 0.685 120.738 120.570 -0.862 0.000 2.474 138 I HA 0.340 4.508 4.170 -0.002 0.000 0.287 138 I C 0.955 176.914 176.117 -0.263 0.000 1.048 138 I CA -0.140 60.880 61.300 -0.467 0.000 1.383 138 I CB 1.331 39.140 38.000 -0.319 0.000 1.412 138 I HN 0.763 nan 8.210 nan 0.000 0.531 139 K N 4.116 124.412 120.400 -0.172 0.000 3.653 139 K HA -0.132 4.187 4.320 -0.002 0.000 0.275 139 K C -2.302 174.231 176.600 -0.112 0.000 0.962 139 K CA 0.020 56.243 56.287 -0.107 0.000 0.773 139 K CB -1.099 31.353 32.500 -0.080 0.000 1.463 139 K HN 0.415 nan 8.250 nan 0.000 0.450 140 P HA 0.258 nan 4.420 nan 0.000 0.274 140 P C -2.395 174.863 177.300 -0.070 0.000 1.246 140 P CA -1.188 61.849 63.100 -0.105 0.000 0.795 140 P CB 0.369 32.004 31.700 -0.108 0.000 1.006 141 P HA 0.236 nan 4.420 nan 0.000 0.272 141 P C -2.548 174.728 177.300 -0.039 0.000 1.240 141 P CA -1.744 61.330 63.100 -0.042 0.000 0.791 141 P CB -1.320 30.359 31.700 -0.034 0.000 0.978 142 P HA -0.051 nan 4.420 nan 0.000 0.258 142 P C 0.372 177.656 177.300 -0.026 0.000 1.172 142 P CA 0.807 63.887 63.100 -0.033 0.000 0.762 142 P CB -0.228 31.454 31.700 -0.030 0.000 0.764 143 N N 1.598 120.284 118.700 -0.024 0.000 2.067 143 N HA 0.041 4.780 4.740 -0.002 0.000 0.227 143 N C -0.369 175.139 175.510 -0.002 0.000 1.348 143 N CA -0.032 53.010 53.050 -0.013 0.000 0.879 143 N CB -0.210 38.268 38.487 -0.015 0.000 1.109 143 N HN 0.395 nan 8.380 nan 0.000 0.501 144 C N -1.127 118.170 119.300 -0.006 0.000 3.080 144 C HA 0.745 5.203 4.460 -0.002 0.000 0.307 144 C C -1.220 173.768 174.990 -0.002 0.000 1.311 144 C CA -0.865 58.156 59.018 0.006 0.000 1.533 144 C CB 1.491 29.241 27.740 0.017 0.000 1.970 144 C HN 0.219 nan 8.230 nan 0.000 0.467 145 Q N 0.805 120.611 119.800 0.009 0.000 2.339 145 Q HA 0.495 4.834 4.340 -0.002 0.000 0.268 145 Q C 0.105 176.112 176.000 0.011 0.000 1.027 145 Q CA -0.340 55.466 55.803 0.004 0.000 0.759 145 Q CB 2.119 30.862 28.738 0.008 0.000 1.244 145 Q HN 0.760 nan 8.270 nan 0.000 0.464 146 I N 0.777 121.344 120.570 -0.005 0.000 2.429 146 I HA -0.008 4.161 4.170 -0.002 0.000 0.247 146 I C 0.681 176.800 176.117 0.002 0.000 1.099 146 I CA 0.394 61.693 61.300 -0.001 0.000 1.422 146 I CB 0.526 38.503 38.000 -0.038 0.000 1.112 146 I HN 0.293 nan 8.210 nan 0.000 0.430 147 V N 1.730 121.637 119.914 -0.012 0.000 2.715 147 V HA -0.091 4.028 4.120 -0.002 0.000 0.299 147 V C 1.409 177.505 176.094 0.003 0.000 1.054 147 V CA 0.481 62.777 62.300 -0.008 0.000 1.077 147 V CB 1.383 33.195 31.823 -0.017 0.000 0.972 147 V HN 0.306 nan 8.190 nan 0.000 0.484 148 E N 3.523 123.728 120.200 0.008 0.000 2.038 148 E HA -0.126 4.223 4.350 -0.002 0.000 0.195 148 E C 0.596 177.202 176.600 0.011 0.000 1.000 148 E CA 1.321 57.729 56.400 0.014 0.000 0.803 148 E CB 0.124 29.833 29.700 0.015 0.000 0.750 148 E HN 0.748 nan 8.360 nan 0.000 0.448 149 N N 0.733 119.437 118.700 0.006 0.000 2.918 149 N HA 0.063 4.801 4.740 -0.002 0.000 0.270 149 N C -1.200 174.310 175.510 -0.000 0.000 1.536 149 N CA -0.035 53.018 53.050 0.004 0.000 0.877 149 N CB 1.544 40.033 38.487 0.004 0.000 1.190 149 N HN -0.018 nan 8.380 nan 0.000 0.492 150 T N -0.597 113.956 114.554 -0.001 0.000 2.929 150 T HA 0.218 4.566 4.350 -0.002 0.000 0.284 150 T C 0.607 175.305 174.700 -0.004 0.000 1.014 150 T CA -0.264 61.833 62.100 -0.005 0.000 1.051 150 T CB 1.555 70.417 68.868 -0.010 0.000 1.028 150 T HN 0.111 nan 8.240 nan 0.000 0.485 151 D N 1.188 121.585 120.400 -0.006 0.000 2.240 151 D HA 0.150 4.789 4.640 -0.002 0.000 0.206 151 D C 0.434 176.730 176.300 -0.006 0.000 0.963 151 D CA 0.923 54.920 54.000 -0.004 0.000 0.863 151 D CB 0.302 41.099 40.800 -0.005 0.000 0.973 151 D HN 0.545 nan 8.370 nan 0.000 0.501 152 T N 0.502 115.050 114.554 -0.009 0.000 2.888 152 T HA 0.338 4.687 4.350 -0.002 0.000 0.284 152 T C -0.187 174.505 174.700 -0.013 0.000 1.017 152 T CA -0.991 61.103 62.100 -0.011 0.000 1.022 152 T CB 1.278 70.138 68.868 -0.014 0.000 1.013 152 T HN -0.155 nan 8.240 nan 0.000 0.465 153 N N 3.244 121.936 118.700 -0.013 0.000 2.411 153 N HA 0.070 4.809 4.740 -0.002 0.000 0.261 153 N C 0.261 175.755 175.510 -0.027 0.000 1.248 153 N CA 0.035 53.075 53.050 -0.017 0.000 0.885 153 N CB 0.401 38.879 38.487 -0.016 0.000 1.062 153 N HN 0.750 nan 8.380 nan 0.000 0.471 154 D N -0.677 119.703 120.400 -0.034 0.000 2.535 154 D HA 0.254 4.892 4.640 -0.002 0.000 0.229 154 D C 0.312 176.572 176.300 -0.066 0.000 1.238 154 D CA -0.556 53.415 54.000 -0.047 0.000 0.824 154 D CB 0.045 40.817 40.800 -0.047 0.000 1.045 154 D HN 0.427 nan 8.370 nan 0.000 0.500 155 G N -0.325 108.438 108.800 -0.062 0.000 2.733 155 G HA2 0.501 4.460 3.960 -0.002 0.000 0.297 155 G HA3 0.501 4.460 3.960 -0.002 0.000 0.297 155 G C -1.413 173.447 174.900 -0.067 0.000 1.422 155 G CA -1.110 43.940 45.100 -0.082 0.000 0.942 155 G HN -0.024 nan 8.290 nan 0.000 0.510 156 K N 1.053 121.406 120.400 -0.078 0.000 2.334 156 K HA 0.393 4.711 4.320 -0.002 0.000 0.265 156 K C -0.813 175.745 176.600 -0.070 0.000 1.039 156 K CA -0.643 55.605 56.287 -0.064 0.000 0.920 156 K CB 2.114 34.578 32.500 -0.059 0.000 1.160 156 K HN 0.284 nan 8.250 nan 0.000 0.451 157 L N 2.782 123.976 121.223 -0.049 0.000 2.265 157 L HA 0.255 4.594 4.340 -0.002 0.000 0.288 157 L C -0.649 176.216 176.870 -0.008 0.000 1.058 157 L CA 0.395 55.214 54.840 -0.036 0.000 0.809 157 L CB 1.306 43.362 42.059 -0.006 0.000 1.179 157 L HN 0.473 nan 8.230 nan 0.000 0.429 158 T N 6.794 121.360 114.554 0.020 0.000 2.743 158 T HA 0.543 4.892 4.350 -0.002 0.000 0.292 158 T C -0.836 173.964 174.700 0.167 0.000 0.972 158 T CA -0.122 62.024 62.100 0.076 0.000 0.967 158 T CB 0.599 69.542 68.868 0.125 0.000 0.926 158 T HN 0.461 nan 8.240 nan 0.000 0.459 159 L N 5.476 126.804 121.223 0.174 0.000 2.409 159 L HA 0.725 5.064 4.340 -0.002 0.000 0.272 159 L C -1.309 175.753 176.870 0.320 0.000 0.980 159 L CA -0.610 54.389 54.840 0.266 0.000 0.826 159 L CB 1.749 43.948 42.059 0.234 0.000 1.268 159 L HN 0.406 nan 8.230 nan 0.000 0.407 160 V N 6.205 126.338 119.914 0.366 0.000 2.444 160 V HA 0.526 4.645 4.120 -0.002 0.000 0.294 160 V C -0.373 175.841 176.094 0.200 0.000 1.022 160 V CA -0.541 61.944 62.300 0.307 0.000 0.850 160 V CB 1.608 33.576 31.823 0.241 0.000 0.992 160 V HN 0.596 nan 8.190 nan 0.000 0.426 161 L N 5.272 126.578 121.223 0.138 0.000 2.325 161 L HA 0.707 5.046 4.340 -0.002 0.000 0.281 161 L C -0.816 176.121 176.870 0.111 0.000 1.004 161 L CA -0.718 54.183 54.840 0.102 0.000 0.823 161 L CB 2.040 44.199 42.059 0.167 0.000 1.236 161 L HN 0.371 nan 8.230 nan 0.000 0.415 162 V N 3.145 123.096 119.914 0.061 0.000 2.444 162 V HA 0.281 4.400 4.120 -0.002 0.000 0.294 162 V C 0.096 176.191 176.094 0.003 0.000 1.022 162 V CA -1.016 61.322 62.300 0.064 0.000 0.850 162 V CB 1.921 33.720 31.823 -0.040 0.000 0.992 162 V HN 0.626 nan 8.190 nan 0.000 0.426 163 K N 3.573 123.962 120.400 -0.020 0.000 2.436 163 K HA 0.135 4.454 4.320 -0.002 0.000 0.282 163 K C -0.192 176.323 176.600 -0.141 0.000 1.044 163 K CA 0.167 56.334 56.287 -0.200 0.000 1.028 163 K CB 0.154 32.428 32.500 -0.377 0.000 0.919 163 K HN 0.562 nan 8.250 nan 0.000 0.474 164 N N 2.586 121.203 118.700 -0.139 0.000 2.690 164 N HA 0.187 4.925 4.740 -0.002 0.000 0.255 164 N C 0.113 175.565 175.510 -0.097 0.000 1.195 164 N CA 0.677 53.661 53.050 -0.110 0.000 0.790 164 N CB 0.880 39.304 38.487 -0.105 0.000 1.216 164 N HN 0.760 nan 8.380 nan 0.000 0.528 165 G N 2.468 111.214 108.800 -0.091 0.000 2.651 165 G HA2 -0.352 3.606 3.960 -0.002 0.000 0.315 165 G HA3 -0.352 3.606 3.960 -0.002 0.000 0.315 165 G C 0.985 175.839 174.900 -0.077 0.000 1.258 165 G CA 0.379 45.434 45.100 -0.075 0.000 1.002 165 G HN 0.787 nan 8.290 nan 0.000 0.551 166 G N -0.053 108.714 108.800 -0.055 0.000 2.744 166 G HA2 0.441 4.400 3.960 -0.002 0.000 0.211 166 G HA3 0.441 4.400 3.960 -0.002 0.000 0.211 166 G C 0.693 175.574 174.900 -0.031 0.000 1.143 166 G CA 1.063 46.139 45.100 -0.040 0.000 0.788 166 G HN 0.700 nan 8.290 nan 0.000 0.534 167 L N -0.420 120.769 121.223 -0.057 0.000 2.313 167 L HA 0.578 4.917 4.340 -0.002 0.000 0.268 167 L C -0.369 176.405 176.870 -0.161 0.000 1.010 167 L CA -1.241 53.554 54.840 -0.076 0.000 0.814 167 L CB 2.229 44.244 42.059 -0.073 0.000 1.304 167 L HN -0.284 nan 8.230 nan 0.000 0.441 168 V N 1.012 120.745 119.914 -0.301 0.000 2.439 168 V HA 0.282 4.401 4.120 -0.002 0.000 0.282 168 V C -0.272 175.573 176.094 -0.415 0.000 1.039 168 V CA -0.594 61.467 62.300 -0.398 0.000 0.913 168 V CB 1.429 32.882 31.823 -0.617 0.000 0.983 168 V HN 0.617 nan 8.190 nan 0.000 0.460 169 N N 3.074 121.600 118.700 -0.289 0.000 2.455 169 N HA 0.598 5.337 4.740 -0.002 0.000 0.280 169 N C 0.089 175.367 175.510 -0.387 0.000 1.055 169 N CA 0.046 52.913 53.050 -0.304 0.000 0.961 169 N CB 1.871 40.243 38.487 -0.191 0.000 1.121 169 N HN 0.873 nan 8.380 nan 0.000 0.476 170 G N 0.561 108.937 108.800 -0.706 0.000 2.481 170 G HA2 0.534 4.492 3.960 -0.002 0.000 0.315 170 G HA3 0.534 4.492 3.960 -0.002 0.000 0.315 170 G C -1.907 172.663 174.900 -0.549 0.000 1.231 170 G CA -0.277 44.168 45.100 -1.092 0.000 0.968 170 G HN 0.429 nan 8.290 nan 0.000 0.482 171 Y N 1.228 121.431 120.300 -0.161 0.000 2.362 171 Y HA 0.592 5.141 4.550 -0.002 0.000 0.326 171 Y C -1.604 174.476 175.900 0.300 0.000 1.083 171 Y CA -1.083 57.124 58.100 0.179 0.000 1.073 171 Y CB 1.998 40.570 38.460 0.187 0.000 1.211 171 Y HN 0.635 nan 8.280 nan 0.000 0.433 172 V N 6.434 126.465 119.914 0.194 0.000 2.733 172 V HA 0.880 4.998 4.120 -0.002 0.000 0.306 172 V C -1.525 174.606 176.094 0.061 0.000 1.084 172 V CA 0.287 62.704 62.300 0.194 0.000 0.905 172 V CB 1.959 33.873 31.823 0.151 0.000 1.010 172 V HN 1.016 nan 8.190 nan 0.000 0.424 173 S N 6.321 122.068 115.700 0.079 0.000 2.579 173 S HA 0.865 5.333 4.470 -0.002 0.000 0.272 173 S C -1.623 172.941 174.600 -0.060 0.000 1.141 173 S CA -0.777 57.439 58.200 0.026 0.000 0.843 173 S CB 1.928 65.135 63.200 0.011 0.000 1.122 173 S HN 1.250 nan 8.310 nan 0.000 0.468 174 L N 1.673 122.768 121.223 -0.215 0.000 2.408 174 L HA 0.854 5.192 4.340 -0.002 0.000 0.268 174 L C -1.663 175.063 176.870 -0.240 0.000 0.986 174 L CA -0.472 54.177 54.840 -0.320 0.000 0.820 174 L CB 2.053 43.684 42.059 -0.713 0.000 1.303 174 L HN 0.735 nan 8.230 nan 0.000 0.411 175 V N 3.955 123.765 119.914 -0.173 0.000 2.487 175 V HA 0.720 4.839 4.120 -0.002 0.000 0.298 175 V C 0.586 176.593 176.094 -0.145 0.000 1.028 175 V CA -0.434 61.788 62.300 -0.130 0.000 0.860 175 V CB 1.524 33.303 31.823 -0.073 0.000 0.991 175 V HN 0.917 nan 8.190 nan 0.000 0.427 176 G N 2.553 111.258 108.800 -0.159 0.000 2.432 176 G HA2 0.456 4.414 3.960 -0.002 0.000 0.257 176 G HA3 0.456 4.414 3.960 -0.002 0.000 0.257 176 G C 0.460 175.296 174.900 -0.107 0.000 1.238 176 G CA -0.102 44.903 45.100 -0.159 0.000 0.838 176 G HN 0.521 nan 8.290 nan 0.000 0.547 177 V N 1.473 121.331 119.914 -0.093 0.000 2.854 177 V HA 0.086 4.204 4.120 -0.002 0.000 0.236 177 V C 1.769 177.828 176.094 -0.060 0.000 1.157 177 V CA 1.222 63.483 62.300 -0.066 0.000 1.187 177 V CB -0.055 31.734 31.823 -0.056 0.000 0.949 177 V HN 0.844 nan 8.190 nan 0.000 0.488 178 S N 0.369 116.031 115.700 -0.064 0.000 2.603 178 S HA 0.068 4.536 4.470 -0.002 0.000 0.268 178 S C 0.731 175.295 174.600 -0.060 0.000 1.317 178 S CA -0.124 58.044 58.200 -0.054 0.000 1.012 178 S CB 0.913 64.084 63.200 -0.049 0.000 0.926 178 S HN 0.332 nan 8.310 nan 0.000 0.539 179 D N 1.503 121.875 120.400 -0.047 0.000 2.144 179 D HA -0.032 4.606 4.640 -0.002 0.000 0.199 179 D C 1.927 178.194 176.300 -0.055 0.000 0.984 179 D CA 1.701 55.674 54.000 -0.045 0.000 0.834 179 D CB -0.742 40.039 40.800 -0.031 0.000 0.955 179 D HN 0.733 nan 8.370 nan 0.000 0.465 180 T N -0.002 114.519 114.554 -0.055 0.000 2.737 180 T HA -0.085 4.264 4.350 -0.002 0.000 0.265 180 T C 2.240 176.886 174.700 -0.090 0.000 1.038 180 T CA 0.719 62.784 62.100 -0.058 0.000 1.144 180 T CB -0.374 68.466 68.868 -0.046 0.000 0.866 180 T HN -0.018 nan 8.240 nan 0.000 0.434 181 V N 2.576 122.425 119.914 -0.109 0.000 2.343 181 V HA -0.117 4.001 4.120 -0.002 0.000 0.247 181 V C 1.933 177.890 176.094 -0.229 0.000 1.051 181 V CA 1.377 63.576 62.300 -0.169 0.000 1.036 181 V CB -0.529 31.195 31.823 -0.165 0.000 0.654 181 V HN 0.463 nan 8.190 nan 0.000 0.451 182 N N -0.191 118.408 118.700 -0.169 0.000 2.434 182 N HA 0.000 4.739 4.740 -0.002 0.000 0.196 182 N C 1.350 176.786 175.510 -0.123 0.000 1.183 182 N CA 0.430 53.382 53.050 -0.163 0.000 0.849 182 N CB 0.368 38.798 38.487 -0.096 0.000 0.992 182 N HN 0.616 nan 8.380 nan 0.000 0.460 183 Q N -0.841 118.889 119.800 -0.117 0.000 2.164 183 Q HA 0.310 4.648 4.340 -0.002 0.000 0.226 183 Q C 1.511 177.474 176.000 -0.061 0.000 0.813 183 Q CA -0.174 55.590 55.803 -0.065 0.000 0.978 183 Q CB 0.529 29.243 28.738 -0.040 0.000 1.149 183 Q HN 0.281 nan 8.270 nan 0.000 0.489 184 M N -0.205 119.315 119.600 -0.133 0.000 2.149 184 M HA -0.115 4.364 4.480 -0.002 0.000 0.261 184 M C 0.597 176.956 176.300 0.098 0.000 1.064 184 M CA 1.443 56.694 55.300 -0.080 0.000 1.102 184 M CB -0.026 32.460 32.600 -0.190 0.000 1.369 184 M HN 0.147 nan 8.290 nan 0.000 0.408 185 F N -0.076 119.784 119.950 -0.149 0.000 2.769 185 F HA 0.057 4.582 4.527 -0.002 0.000 0.304 185 F C 2.134 177.877 175.800 -0.095 0.000 1.158 185 F CA 0.442 58.335 58.000 -0.178 0.000 1.398 185 F CB -1.633 37.143 39.000 -0.374 0.000 1.094 185 F HN 0.050 nan 8.300 nan 0.000 0.553 186 T N -0.324 114.295 114.554 0.108 0.000 3.118 186 T HA 0.009 4.358 4.350 -0.002 0.000 0.260 186 T C 0.981 175.708 174.700 0.044 0.000 1.139 186 T CA 0.646 62.783 62.100 0.060 0.000 1.085 186 T CB 0.030 68.916 68.868 0.031 0.000 0.934 186 T HN 0.245 nan 8.240 nan 0.000 0.518 187 Q N 0.340 120.172 119.800 0.053 0.000 2.378 187 Q HA 0.348 4.687 4.340 -0.002 0.000 0.276 187 Q C 0.767 176.774 176.000 0.012 0.000 1.083 187 Q CA -0.699 55.122 55.803 0.030 0.000 0.856 187 Q CB 1.436 30.191 28.738 0.029 0.000 1.383 187 Q HN 0.255 nan 8.270 nan 0.000 0.458 188 K N -1.061 119.336 120.400 -0.004 0.000 2.365 188 K HA 0.057 4.376 4.320 -0.002 0.000 0.197 188 K C 0.562 177.139 176.600 -0.038 0.000 1.042 188 K CA 0.462 56.732 56.287 -0.027 0.000 0.987 188 K CB 0.295 32.783 32.500 -0.020 0.000 0.779 188 K HN 0.408 nan 8.250 nan 0.000 0.484 189 S N -0.042 115.650 115.700 -0.014 0.000 2.548 189 S HA 0.812 5.281 4.470 -0.002 0.000 0.286 189 S C -0.869 173.750 174.600 0.031 0.000 1.098 189 S CA -0.503 57.692 58.200 -0.008 0.000 0.930 189 S CB 2.352 65.549 63.200 -0.006 0.000 1.070 189 S HN 0.368 nan 8.310 nan 0.000 0.480 190 A N 0.844 123.696 122.820 0.052 0.000 2.597 190 A HA 0.828 5.147 4.320 -0.002 0.000 0.292 190 A C -0.688 176.965 177.584 0.114 0.000 1.057 190 A CA -0.527 51.573 52.037 0.106 0.000 0.674 190 A CB 1.303 20.434 19.000 0.218 0.000 1.278 190 A HN 1.319 nan 8.150 nan 0.000 0.416 191 T N 0.908 115.527 114.554 0.108 0.000 3.071 191 T HA 0.632 4.980 4.350 -0.002 0.000 0.311 191 T C -1.581 173.192 174.700 0.121 0.000 1.042 191 T CA -0.198 61.971 62.100 0.115 0.000 1.028 191 T CB 0.289 69.202 68.868 0.075 0.000 1.068 191 T HN 0.606 nan 8.240 nan 0.000 0.451 192 I N 4.230 124.913 120.570 0.188 0.000 2.436 192 I HA 0.475 4.643 4.170 -0.002 0.000 0.289 192 I C -0.294 175.992 176.117 0.282 0.000 1.010 192 I CA -0.690 60.729 61.300 0.199 0.000 1.098 192 I CB 2.117 40.221 38.000 0.173 0.000 1.266 192 I HN 0.493 nan 8.210 nan 0.000 0.434 193 Q N 7.041 126.958 119.800 0.195 0.000 2.310 193 Q HA 0.603 4.941 4.340 -0.002 0.000 0.270 193 Q C -1.825 174.276 176.000 0.169 0.000 1.025 193 Q CA -0.686 55.217 55.803 0.168 0.000 0.772 193 Q CB 2.118 30.911 28.738 0.093 0.000 1.253 193 Q HN 0.610 nan 8.270 nan 0.000 0.450 194 L N 3.969 125.322 121.223 0.216 0.000 2.319 194 L HA 0.586 4.925 4.340 -0.002 0.000 0.281 194 L C -0.490 176.432 176.870 0.086 0.000 1.005 194 L CA -0.692 54.262 54.840 0.191 0.000 0.828 194 L CB 1.636 43.883 42.059 0.312 0.000 1.227 194 L HN 0.468 nan 8.230 nan 0.000 0.415 195 R N 4.030 124.517 120.500 -0.021 0.000 2.312 195 R HA 0.665 5.003 4.340 -0.002 0.000 0.311 195 R C -1.017 175.093 176.300 -0.316 0.000 1.004 195 R CA -0.302 55.655 56.100 -0.239 0.000 0.902 195 R CB 1.210 31.371 30.300 -0.232 0.000 1.073 195 R HN 0.482 nan 8.270 nan 0.000 0.457 196 L N 4.311 125.268 121.223 -0.443 0.000 2.356 196 L HA 0.494 4.832 4.340 -0.002 0.000 0.277 196 L C -1.043 175.420 176.870 -0.678 0.000 0.996 196 L CA -0.944 53.629 54.840 -0.445 0.000 0.822 196 L CB 1.018 42.981 42.059 -0.161 0.000 1.256 196 L HN 0.533 nan 8.230 nan 0.000 0.413 197 Y N 2.337 122.417 120.300 -0.366 0.000 2.393 197 Y HA 0.617 5.165 4.550 -0.003 0.000 0.341 197 Y C -0.400 175.251 175.900 -0.415 0.000 0.988 197 Y CA -0.641 57.333 58.100 -0.211 0.000 1.078 197 Y CB 1.952 40.373 38.460 -0.064 0.000 1.203 197 Y HN 0.280 nan 8.280 nan 0.000 0.453 198 F N 1.487 121.629 119.950 0.320 0.000 2.563 198 F HA 0.366 4.891 4.527 -0.003 0.000 0.316 198 F C 0.060 176.021 175.800 0.269 0.000 1.076 198 F CA -1.291 56.876 58.000 0.278 0.000 0.921 198 F CB 1.361 40.541 39.000 0.301 0.000 1.209 198 F HN 0.512 nan 8.300 nan 0.000 0.462 199 D N -0.466 120.160 120.400 0.377 0.000 2.398 199 D HA 0.093 4.731 4.640 -0.002 0.000 0.264 199 D C 1.162 177.653 176.300 0.317 0.000 1.263 199 D CA -0.141 54.011 54.000 0.252 0.000 1.037 199 D CB 0.097 40.997 40.800 0.167 0.000 1.101 199 D HN 0.424 nan 8.370 nan 0.000 0.551 200 S N -1.692 114.129 115.700 0.202 0.000 2.515 200 S HA -0.073 4.395 4.470 -0.002 0.000 0.231 200 S C 1.454 176.226 174.600 0.288 0.000 0.987 200 S CA 0.401 58.736 58.200 0.225 0.000 0.936 200 S CB -0.459 62.801 63.200 0.101 0.000 0.766 200 S HN 0.345 nan 8.310 nan 0.000 0.528 201 S N 0.397 116.239 115.700 0.237 0.000 2.575 201 S HA 0.460 4.929 4.470 -0.002 0.000 0.215 201 S C 1.354 176.070 174.600 0.193 0.000 0.966 201 S CA 0.299 58.612 58.200 0.189 0.000 0.911 201 S CB 0.077 63.363 63.200 0.143 0.000 0.780 201 S HN 1.013 nan 8.310 nan 0.000 0.514 202 G N 2.285 111.244 108.800 0.266 0.000 2.136 202 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.242 202 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.242 202 G C -0.293 174.790 174.900 0.304 0.000 0.989 202 G CA -0.409 44.795 45.100 0.174 0.000 0.682 202 G HN 0.444 nan 8.290 nan 0.000 0.522 203 N N -0.020 118.893 118.700 0.354 0.000 2.498 203 N HA 0.471 5.209 4.740 -0.002 0.000 0.287 203 N C 0.263 176.002 175.510 0.381 0.000 1.097 203 N CA -0.627 52.626 53.050 0.338 0.000 0.973 203 N CB 1.739 40.348 38.487 0.202 0.000 1.153 203 N HN 0.259 nan 8.380 nan 0.000 0.472 204 L N 2.040 123.437 121.223 0.290 0.000 2.540 204 L HA 0.067 4.406 4.340 -0.002 0.000 0.276 204 L C -0.325 176.545 176.870 0.001 0.000 1.212 204 L CA 0.405 55.237 54.840 -0.014 0.000 0.893 204 L CB 0.084 42.129 42.059 -0.023 0.000 1.138 204 L HN 0.393 nan 8.230 nan 0.000 0.491 205 L N 6.439 127.630 121.223 -0.053 0.000 2.302 205 L HA 0.172 4.511 4.340 -0.002 0.000 0.285 205 L C 1.400 178.274 176.870 0.007 0.000 1.090 205 L CA -0.201 54.646 54.840 0.012 0.000 0.866 205 L CB 0.530 42.614 42.059 0.043 0.000 1.244 205 L HN 0.784 nan 8.230 nan 0.000 0.435 206 T N 0.407 114.969 114.554 0.012 0.000 2.777 206 T HA -0.147 4.201 4.350 -0.002 0.000 0.266 206 T C 1.265 175.978 174.700 0.022 0.000 1.040 206 T CA 1.408 63.516 62.100 0.013 0.000 1.141 206 T CB 0.025 68.903 68.868 0.018 0.000 0.868 206 T HN 0.572 nan 8.240 nan 0.000 0.444 207 D N 0.949 121.361 120.400 0.020 0.000 2.117 207 D HA -0.055 4.584 4.640 -0.002 0.000 0.197 207 D C 2.150 178.468 176.300 0.029 0.000 0.987 207 D CA 1.082 55.092 54.000 0.018 0.000 0.829 207 D CB -0.180 40.623 40.800 0.006 0.000 0.961 207 D HN 0.427 nan 8.370 nan 0.000 0.460 208 E N -0.044 120.181 120.200 0.041 0.000 2.299 208 E HA 0.093 4.442 4.350 -0.002 0.000 0.193 208 E C 0.403 177.128 176.600 0.208 0.000 0.998 208 E CA 0.194 56.635 56.400 0.068 0.000 0.851 208 E CB 0.308 29.985 29.700 -0.037 0.000 0.795 208 E HN -0.028 nan 8.360 nan 0.000 0.492 209 S N 0.225 116.022 115.700 0.162 0.000 2.646 209 S HA 0.194 4.663 4.470 -0.002 0.000 0.276 209 S C 0.566 175.202 174.600 0.061 0.000 1.222 209 S CA -0.638 57.630 58.200 0.113 0.000 1.014 209 S CB 1.143 64.338 63.200 -0.008 0.000 0.991 209 S HN 0.125 nan 8.310 nan 0.000 0.533 210 N N 0.083 118.806 118.700 0.038 0.000 2.300 210 N HA 0.032 4.771 4.740 -0.002 0.000 0.179 210 N C 0.131 175.662 175.510 0.034 0.000 1.016 210 N CA 0.243 53.318 53.050 0.042 0.000 0.876 210 N CB -0.101 38.420 38.487 0.056 0.000 0.979 210 N HN 0.373 nan 8.380 nan 0.000 0.432 211 L N 1.466 122.706 121.223 0.029 0.000 2.418 211 L HA 0.083 4.422 4.340 -0.002 0.000 0.274 211 L C 0.520 177.400 176.870 0.016 0.000 1.135 211 L CA 0.421 55.279 54.840 0.029 0.000 0.870 211 L CB 0.654 42.739 42.059 0.044 0.000 1.154 211 L HN -0.060 nan 8.230 nan 0.000 0.462 212 K N 5.734 126.144 120.400 0.017 0.000 2.358 212 K HA 0.379 4.698 4.320 -0.002 0.000 0.200 212 K C -0.309 176.301 176.600 0.016 0.000 1.030 212 K CA 0.330 56.625 56.287 0.014 0.000 1.097 212 K CB 0.331 32.837 32.500 0.011 0.000 0.862 212 K HN 0.531 nan 8.250 nan 0.000 0.534 213 I N 2.831 123.414 120.570 0.021 0.000 2.436 213 I HA 0.232 4.401 4.170 -0.002 0.000 0.289 213 I C -2.485 173.658 176.117 0.044 0.000 1.010 213 I CA -2.476 58.839 61.300 0.025 0.000 1.098 213 I CB 2.053 40.062 38.000 0.014 0.000 1.266 213 I HN -0.258 nan 8.210 nan 0.000 0.434 214 P HA 0.136 nan 4.420 nan 0.000 0.266 214 P C -0.380 176.981 177.300 0.103 0.000 1.195 214 P CA -0.094 63.056 63.100 0.083 0.000 0.768 214 P CB 0.472 32.219 31.700 0.079 0.000 0.838 215 L N 2.463 123.775 121.223 0.148 0.000 2.476 215 L HA 0.322 4.660 4.340 -0.002 0.000 0.264 215 L C 1.169 178.118 176.870 0.130 0.000 1.224 215 L CA 0.189 55.123 54.840 0.156 0.000 0.821 215 L CB -0.084 42.087 42.059 0.188 0.000 1.101 215 L HN 0.495 nan 8.230 nan 0.000 0.488 216 K N -0.348 120.150 120.400 0.163 0.000 2.533 216 K HA 0.432 4.751 4.320 -0.002 0.000 0.272 216 K C -1.419 175.247 176.600 0.110 0.000 0.985 216 K CA -1.025 55.344 56.287 0.137 0.000 0.876 216 K CB 1.307 33.904 32.500 0.162 0.000 1.452 216 K HN 0.294 nan 8.250 nan 0.000 0.439 217 N N 1.280 119.989 118.700 0.014 0.000 2.483 217 N HA 0.107 4.845 4.740 -0.002 0.000 0.269 217 N C -0.444 174.994 175.510 -0.120 0.000 1.209 217 N CA -0.372 52.610 53.050 -0.113 0.000 0.969 217 N CB 1.209 39.656 38.487 -0.066 0.000 1.173 217 N HN 0.509 nan 8.380 nan 0.000 0.475 230 S N -0.167 115.625 115.700 0.154 0.000 2.760 230 S HA 0.205 4.673 4.470 -0.002 0.000 0.263 230 S C 0.976 175.674 174.600 0.163 0.000 1.007 230 S CA 0.199 58.538 58.200 0.231 0.000 1.358 230 S CB 0.457 63.721 63.200 0.107 0.000 1.228 230 S HN 0.449 nan 8.310 nan 0.000 0.684 231 K N 2.510 122.950 120.400 0.066 0.000 2.152 231 K HA -0.027 4.292 4.320 -0.002 0.000 0.206 231 K C 1.826 178.357 176.600 -0.114 0.000 1.048 231 K CA 1.467 57.722 56.287 -0.054 0.000 0.933 231 K CB -0.220 32.295 32.500 0.026 0.000 0.721 231 K HN 0.364 nan 8.250 nan 0.000 0.447 232 A N -0.307 122.467 122.820 -0.077 0.000 2.209 232 A HA 0.002 4.320 4.320 -0.002 0.000 0.212 232 A C 1.273 178.673 177.584 -0.305 0.000 1.158 232 A CA 0.570 52.483 52.037 -0.206 0.000 0.742 232 A CB -0.356 18.474 19.000 -0.283 0.000 0.790 232 A HN 0.327 nan 8.150 nan 0.000 0.472 233 F N -0.857 119.023 119.950 -0.116 0.000 2.746 233 F HA 0.244 4.770 4.527 -0.002 0.000 0.297 233 F C 1.078 176.843 175.800 -0.059 0.000 1.113 233 F CA -0.034 57.916 58.000 -0.083 0.000 1.367 233 F CB 0.084 39.032 39.000 -0.087 0.000 1.111 233 F HN 0.048 nan 8.300 nan 0.000 0.590 234 M N 2.281 121.827 119.600 -0.090 0.000 2.241 234 M HA 0.206 4.685 4.480 -0.002 0.000 0.335 234 M C -2.316 173.949 176.300 -0.059 0.000 1.122 234 M CA -2.075 53.046 55.300 -0.299 0.000 1.164 234 M CB -0.191 31.803 32.600 -1.010 0.000 1.459 234 M HN -0.258 nan 8.290 nan 0.000 0.461 235 P HA 0.013 nan 4.420 nan 0.000 0.267 235 P C -0.185 177.209 177.300 0.156 0.000 1.205 235 P CA -0.026 62.965 63.100 -0.182 0.000 0.765 235 P CB 0.313 31.665 31.700 -0.580 0.000 0.828 236 S N 2.594 118.454 115.700 0.266 0.000 2.537 236 S HA 0.018 4.486 4.470 -0.002 0.000 0.286 236 S C 1.345 176.043 174.600 0.163 0.000 1.299 236 S CA 0.087 58.394 58.200 0.178 0.000 1.067 236 S CB -0.423 62.813 63.200 0.059 0.000 0.864 236 S HN 0.431 nan 8.310 nan 0.000 0.494 237 T N 4.667 119.341 114.554 0.199 0.000 3.055 237 T HA -0.026 4.323 4.350 -0.002 0.000 0.265 237 T C 1.705 176.441 174.700 0.060 0.000 1.111 237 T CA 1.512 63.707 62.100 0.158 0.000 1.118 237 T CB -0.228 68.767 68.868 0.212 0.000 0.909 237 T HN 0.769 nan 8.240 nan 0.000 0.501 238 T N 1.526 116.089 114.554 0.014 0.000 2.809 238 T HA 0.116 4.464 4.350 -0.002 0.000 0.260 238 T C 2.399 177.018 174.700 -0.135 0.000 1.039 238 T CA 0.967 63.044 62.100 -0.038 0.000 1.141 238 T CB -0.317 68.532 68.868 -0.032 0.000 0.869 238 T HN 0.378 nan 8.240 nan 0.000 0.437 239 A N 0.596 123.247 122.820 -0.282 0.000 1.930 239 A HA 0.109 4.428 4.320 -0.002 0.000 0.215 239 A C 0.217 177.362 177.584 -0.732 0.000 1.176 239 A CA 0.754 52.436 52.037 -0.593 0.000 0.632 239 A CB -0.352 18.096 19.000 -0.919 0.000 0.819 239 A HN 0.590 nan 8.150 nan 0.000 0.445 240 Y N 0.247 120.510 120.300 -0.062 0.000 2.749 240 Y HA 0.393 4.941 4.550 -0.003 0.000 0.343 240 Y C -2.713 173.078 175.900 -0.181 0.000 1.015 240 Y CA -3.779 54.239 58.100 -0.137 0.000 1.270 240 Y CB 0.481 38.817 38.460 -0.206 0.000 1.097 240 Y HN 0.133 nan 8.280 nan 0.000 0.571 241 P HA 0.182 nan 4.420 nan 0.000 0.276 241 P C -0.638 176.599 177.300 -0.104 0.000 1.252 241 P CA -0.410 62.680 63.100 -0.017 0.000 0.802 241 P CB 1.157 32.876 31.700 0.031 0.000 1.035 242 F N 0.781 120.737 119.950 0.011 0.000 2.438 242 F HA 0.197 4.723 4.527 -0.002 0.000 0.356 242 F C 1.412 177.215 175.800 0.006 0.000 1.099 242 F CA 0.192 58.194 58.000 0.004 0.000 1.185 242 F CB 0.039 39.035 39.000 -0.008 0.000 1.115 242 F HN 0.097 nan 8.300 nan 0.000 0.526 243 N N 1.444 120.232 118.700 0.146 0.000 2.476 243 N HA 0.290 5.028 4.740 -0.002 0.000 0.275 243 N C 0.354 175.919 175.510 0.092 0.000 1.190 243 N CA -0.178 52.928 53.050 0.094 0.000 0.977 243 N CB 1.599 40.123 38.487 0.061 0.000 1.200 243 N HN 0.524 nan 8.380 nan 0.000 0.515 244 T N -1.155 113.437 114.554 0.064 0.000 3.016 244 T HA 0.086 4.434 4.350 -0.002 0.000 0.271 244 T C 0.726 175.450 174.700 0.041 0.000 0.968 244 T CA 0.016 62.146 62.100 0.050 0.000 0.891 244 T CB 0.348 69.239 68.868 0.038 0.000 1.149 244 T HN 0.677 nan 8.240 nan 0.000 0.524 245 T N -0.699 113.880 114.554 0.042 0.000 2.867 245 T HA 0.341 4.690 4.350 -0.002 0.000 0.286 245 T C 1.042 175.768 174.700 0.044 0.000 1.022 245 T CA -0.263 61.860 62.100 0.037 0.000 0.933 245 T CB 0.910 69.798 68.868 0.034 0.000 1.280 245 T HN -0.116 nan 8.240 nan 0.000 0.566 246 T N -0.921 113.658 114.554 0.041 0.000 3.085 246 T HA 0.226 4.574 4.350 -0.002 0.000 0.264 246 T C 0.415 175.147 174.700 0.054 0.000 1.019 246 T CA -0.447 61.682 62.100 0.048 0.000 0.910 246 T CB -0.305 68.585 68.868 0.036 0.000 1.059 246 T HN 0.349 nan 8.240 nan 0.000 0.542 247 R N 2.899 123.430 120.500 0.050 0.000 3.701 247 R HA 0.201 4.540 4.340 -0.002 0.000 0.210 247 R C 0.184 176.529 176.300 0.076 0.000 1.598 247 R CA -0.107 56.026 56.100 0.055 0.000 1.427 247 R CB -0.202 30.122 30.300 0.041 0.000 1.339 247 R HN 0.311 nan 8.270 nan 0.000 0.720 248 D N -1.766 118.701 120.400 0.113 0.000 2.525 248 D HA 0.050 4.688 4.640 -0.002 0.000 0.229 248 D C 0.388 176.842 176.300 0.258 0.000 1.202 248 D CA -0.175 53.916 54.000 0.150 0.000 0.828 248 D CB 0.359 41.253 40.800 0.156 0.000 1.008 248 D HN -0.026 nan 8.370 nan 0.000 0.493 249 S N 0.672 116.485 115.700 0.188 0.000 2.400 249 S HA -0.153 4.316 4.470 -0.002 0.000 0.232 249 S C 1.406 176.142 174.600 0.227 0.000 1.025 249 S CA 1.020 59.338 58.200 0.197 0.000 0.993 249 S CB -0.074 63.186 63.200 0.099 0.000 0.808 249 S HN 0.445 nan 8.310 nan 0.000 0.478 250 E N 0.716 121.015 120.200 0.164 0.000 2.502 250 E HA 0.065 4.413 4.350 -0.002 0.000 0.194 250 E C 0.730 177.433 176.600 0.172 0.000 1.062 250 E CA 0.174 56.663 56.400 0.150 0.000 0.867 250 E CB -0.049 29.714 29.700 0.105 0.000 0.888 250 E HN 0.405 nan 8.360 nan 0.000 0.510 251 N N -0.419 118.345 118.700 0.107 0.000 2.336 251 N HA 0.038 4.777 4.740 -0.002 0.000 0.189 251 N C -0.921 174.388 175.510 -0.335 0.000 1.113 251 N CA 0.246 53.244 53.050 -0.088 0.000 0.858 251 N CB 0.346 38.699 38.487 -0.224 0.000 0.970 251 N HN 0.096 nan 8.380 nan 0.000 0.471 252 Y N 0.140 120.337 120.300 -0.173 0.000 2.360 252 Y HA 0.493 5.042 4.550 -0.001 0.000 0.337 252 Y C 0.039 175.690 175.900 -0.414 0.000 1.039 252 Y CA -0.836 57.048 58.100 -0.360 0.000 1.109 252 Y CB 1.351 39.584 38.460 -0.378 0.000 1.201 252 Y HN -0.190 nan 8.280 nan 0.000 0.458 253 I N 3.561 123.926 120.570 -0.341 0.000 2.412 253 I HA 0.356 4.525 4.170 -0.002 0.000 0.296 253 I C -0.805 175.093 176.117 -0.364 0.000 0.987 253 I CA -0.550 60.613 61.300 -0.227 0.000 1.180 253 I CB 1.259 39.219 38.000 -0.067 0.000 1.340 253 I HN 0.649 nan 8.210 nan 0.000 0.455 254 H N 3.038 122.158 119.070 0.084 0.000 2.690 254 H HA 0.832 5.387 4.556 -0.001 0.000 0.368 254 H C 0.061 175.418 175.328 0.048 0.000 1.150 254 H CA -0.630 55.418 56.048 0.001 0.000 1.174 254 H CB 2.197 31.946 29.762 -0.021 0.000 1.684 254 H HN 0.778 nan 8.280 nan 0.000 0.538 255 G N 0.744 109.549 108.800 0.009 0.000 2.490 255 G HA2 0.469 4.427 3.960 -0.002 0.000 0.308 255 G HA3 0.469 4.427 3.960 -0.002 0.000 0.308 255 G C -1.809 172.954 174.900 -0.229 0.000 1.286 255 G CA -0.709 44.391 45.100 -0.000 0.000 0.825 255 G HN 0.510 nan 8.290 nan 0.000 0.479 256 I N 0.500 120.979 120.570 -0.152 0.000 2.569 256 I HA 0.462 4.631 4.170 -0.002 0.000 0.290 256 I C 0.248 176.212 176.117 -0.255 0.000 1.088 256 I CA -0.826 60.317 61.300 -0.261 0.000 1.047 256 I CB 1.977 39.841 38.000 -0.227 0.000 1.237 256 I HN 0.923 nan 8.210 nan 0.000 0.421 257 C N 2.958 122.047 119.300 -0.352 0.000 3.017 257 C HA 0.793 5.252 4.460 -0.002 0.000 0.380 257 C C -1.055 173.620 174.990 -0.525 0.000 1.583 257 C CA -0.956 57.929 59.018 -0.223 0.000 1.616 257 C CB 1.397 29.180 27.740 0.072 0.000 2.145 257 C HN 0.646 nan 8.230 nan 0.000 0.466 258 Y N -1.290 119.069 120.300 0.098 0.000 2.524 258 Y HA 0.579 5.128 4.550 -0.002 0.000 0.347 258 Y C -0.721 175.265 175.900 0.142 0.000 1.005 258 Y CA -0.604 57.553 58.100 0.094 0.000 1.025 258 Y CB 1.366 39.860 38.460 0.056 0.000 1.275 258 Y HN 0.818 nan 8.280 nan 0.000 0.460 259 Y N 2.969 123.360 120.300 0.152 0.000 2.341 259 Y HA 0.626 5.175 4.550 -0.002 0.000 0.337 259 Y C -0.833 175.133 175.900 0.109 0.000 1.014 259 Y CA -1.451 56.723 58.100 0.123 0.000 1.111 259 Y CB 1.160 39.678 38.460 0.096 0.000 1.194 259 Y HN 0.648 nan 8.280 nan 0.000 0.462 260 M N 6.404 125.652 119.600 -0.587 0.000 2.084 260 M HA 0.195 4.674 4.480 -0.002 0.000 0.351 260 M C 0.125 175.932 176.300 -0.822 0.000 1.240 260 M CA -0.655 54.345 55.300 -0.500 0.000 1.083 260 M CB 0.934 33.367 32.600 -0.279 0.000 1.593 260 M HN 0.869 nan 8.290 nan 0.000 0.463 261 T N -0.241 114.078 114.554 -0.391 0.000 2.932 261 T HA 0.056 4.404 4.350 -0.002 0.000 0.312 261 T C 1.250 175.906 174.700 -0.073 0.000 1.071 261 T CA -0.173 61.854 62.100 -0.121 0.000 1.128 261 T CB 0.733 69.647 68.868 0.077 0.000 0.984 261 T HN 0.780 nan 8.240 nan 0.000 0.549 262 S N 1.599 117.334 115.700 0.059 0.000 2.406 262 S HA -0.089 4.380 4.470 -0.002 0.000 0.228 262 S C 1.579 176.243 174.600 0.106 0.000 1.020 262 S CA 0.153 58.395 58.200 0.070 0.000 0.965 262 S CB -0.866 62.409 63.200 0.124 0.000 0.798 262 S HN 0.768 nan 8.310 nan 0.000 0.488 263 Y N 3.778 124.086 120.300 0.013 0.000 2.228 263 Y HA 0.034 4.583 4.550 -0.002 0.000 0.267 263 Y C 2.064 177.962 175.900 -0.004 0.000 1.072 263 Y CA 1.909 60.014 58.100 0.009 0.000 1.068 263 Y CB -0.534 37.937 38.460 0.018 0.000 1.015 263 Y HN 0.413 nan 8.280 nan 0.000 0.474 264 D N -0.747 119.627 120.400 -0.043 0.000 2.339 264 D HA -0.012 4.627 4.640 -0.002 0.000 0.217 264 D C 0.123 176.372 176.300 -0.085 0.000 1.050 264 D CA 0.383 54.301 54.000 -0.135 0.000 0.856 264 D CB -0.002 40.792 40.800 -0.010 0.000 0.922 264 D HN 0.328 nan 8.370 nan 0.000 0.518 265 R N -1.264 119.198 120.500 -0.064 0.000 3.878 265 R HA -0.159 4.180 4.340 -0.002 0.000 0.330 265 R C 0.573 176.835 176.300 -0.063 0.000 1.186 265 R CA 0.808 56.859 56.100 -0.082 0.000 0.885 265 R CB -3.171 27.075 30.300 -0.090 0.000 1.377 265 R HN 0.523 nan 8.270 nan 0.000 0.523 266 S N 1.271 116.954 115.700 -0.028 0.000 2.563 266 S HA 0.340 4.809 4.470 -0.002 0.000 0.284 266 S C 0.515 175.112 174.600 -0.005 0.000 1.331 266 S CA -0.050 58.147 58.200 -0.006 0.000 1.047 266 S CB 0.429 63.645 63.200 0.026 0.000 0.859 266 S HN 0.180 nan 8.310 nan 0.000 0.514 267 L N 3.929 125.159 121.223 0.012 0.000 2.281 267 L HA 0.397 4.736 4.340 -0.002 0.000 0.285 267 L C -0.132 176.825 176.870 0.144 0.000 1.074 267 L CA -0.356 54.522 54.840 0.064 0.000 0.817 267 L CB 1.086 43.147 42.059 0.003 0.000 1.168 267 L HN 0.450 nan 8.230 nan 0.000 0.434 268 V N 6.621 126.646 119.914 0.184 0.000 2.370 268 V HA 0.419 4.537 4.120 -0.002 0.000 0.283 268 V C -2.105 174.069 176.094 0.133 0.000 1.023 268 V CA -1.792 60.594 62.300 0.143 0.000 0.857 268 V CB 1.645 33.527 31.823 0.098 0.000 0.985 268 V HN 0.624 nan 8.190 nan 0.000 0.443 269 P HA 0.310 nan 4.420 nan 0.000 0.271 269 P C -0.952 176.243 177.300 -0.174 0.000 1.216 269 P CA -0.012 62.995 63.100 -0.155 0.000 0.771 269 P CB 0.494 32.141 31.700 -0.088 0.000 0.864 270 L N 3.552 124.637 121.223 -0.231 0.000 2.343 270 L HA 0.364 4.703 4.340 -0.002 0.000 0.278 270 L C 0.269 177.053 176.870 -0.143 0.000 0.996 270 L CA -0.824 53.952 54.840 -0.106 0.000 0.831 270 L CB 1.202 43.293 42.059 0.054 0.000 1.232 270 L HN 0.239 nan 8.230 nan 0.000 0.413 271 N N 3.905 122.533 118.700 -0.120 0.000 2.438 271 N HA 0.152 4.891 4.740 -0.002 0.000 0.267 271 N C -0.583 174.809 175.510 -0.197 0.000 1.222 271 N CA 0.072 53.030 53.050 -0.153 0.000 0.930 271 N CB 1.750 40.168 38.487 -0.115 0.000 1.083 271 N HN 0.417 nan 8.380 nan 0.000 0.476 272 I N 1.359 121.710 120.570 -0.365 0.000 2.404 272 I HA 0.272 4.441 4.170 -0.002 0.000 0.293 272 I C -0.315 175.527 176.117 -0.458 0.000 0.992 272 I CA -0.352 60.589 61.300 -0.600 0.000 1.149 272 I CB 1.184 38.583 38.000 -1.002 0.000 1.315 272 I HN 0.449 nan 8.210 nan 0.000 0.446 273 S N 7.550 123.035 115.700 -0.357 0.000 2.521 273 S HA 0.718 5.187 4.470 -0.002 0.000 0.295 273 S C -0.790 173.621 174.600 -0.315 0.000 1.098 273 S CA -0.735 57.346 58.200 -0.199 0.000 0.999 273 S CB 1.166 64.430 63.200 0.107 0.000 1.034 273 S HN 0.531 nan 8.310 nan 0.000 0.483 274 I N 3.657 124.007 120.570 -0.367 0.000 2.355 274 I HA 0.358 4.527 4.170 -0.002 0.000 0.288 274 I C -0.220 175.558 176.117 -0.565 0.000 0.999 274 I CA -0.499 60.483 61.300 -0.529 0.000 1.163 274 I CB 1.744 39.376 38.000 -0.614 0.000 1.316 274 I HN 0.567 nan 8.210 nan 0.000 0.454 275 M N 7.586 126.801 119.600 -0.642 0.000 2.129 275 M HA 0.487 4.965 4.480 -0.002 0.000 0.348 275 M C -1.357 174.535 176.300 -0.680 0.000 1.116 275 M CA -0.665 54.145 55.300 -0.817 0.000 1.022 275 M CB 1.072 33.149 32.600 -0.871 0.000 1.599 275 M HN 0.476 nan 8.290 nan 0.000 0.449 276 L N 6.271 127.082 121.223 -0.686 0.000 2.264 276 L HA 0.411 4.750 4.340 -0.002 0.000 0.289 276 L C 0.529 177.092 176.870 -0.511 0.000 1.044 276 L CA -0.688 53.773 54.840 -0.633 0.000 0.807 276 L CB 0.747 42.272 42.059 -0.890 0.000 1.192 276 L HN 0.890 nan 8.230 nan 0.000 0.425 277 N N 1.645 120.073 118.700 -0.453 0.000 1.222 277 N HA -0.415 4.323 4.740 -0.002 0.000 0.134 277 N C 1.095 176.217 175.510 -0.647 0.000 0.787 277 N CA 1.413 54.039 53.050 -0.706 0.000 0.929 277 N CB -0.915 36.909 38.487 -1.104 0.000 1.170 277 N HN 0.917 nan 8.380 nan 0.000 0.541 278 S N -1.243 113.931 115.700 -0.878 0.000 1.411 278 S HA -0.252 4.217 4.470 -0.002 0.000 0.245 278 S C -0.691 173.942 174.600 0.055 0.000 0.674 278 S CA 1.874 59.889 58.200 -0.307 0.000 1.197 278 S CB -0.735 62.316 63.200 -0.248 0.000 1.384 278 S HN 0.699 nan 8.310 nan 0.000 0.504 279 R N 2.098 122.692 120.500 0.156 0.000 2.422 279 R HA 0.496 4.835 4.340 -0.002 0.000 0.307 279 R C -0.498 176.042 176.300 0.400 0.000 1.004 279 R CA 0.074 56.337 56.100 0.272 0.000 0.882 279 R CB 0.956 31.344 30.300 0.148 0.000 1.164 279 R HN 0.477 nan 8.270 nan 0.000 0.489 280 T N 2.283 117.041 114.554 0.340 0.000 2.837 280 T HA 0.370 4.719 4.350 -0.002 0.000 0.285 280 T C 1.473 176.135 174.700 -0.064 0.000 0.984 280 T CA -0.653 61.496 62.100 0.082 0.000 1.049 280 T CB 0.453 69.124 68.868 -0.328 0.000 0.947 280 T HN 0.633 nan 8.240 nan 0.000 0.472 281 I N 2.401 122.847 120.570 -0.207 0.000 3.883 281 I HA 0.405 4.574 4.170 -0.002 0.000 0.326 281 I C 0.260 176.258 176.117 -0.199 0.000 1.283 281 I CA -0.471 60.695 61.300 -0.223 0.000 1.161 281 I CB -0.026 37.766 38.000 -0.348 0.000 1.012 281 I HN 0.546 nan 8.210 nan 0.000 0.421 282 S N -0.487 115.093 115.700 -0.199 0.000 2.643 282 S HA 0.203 4.672 4.470 -0.002 0.000 0.266 282 S C 0.482 174.988 174.600 -0.158 0.000 1.130 282 S CA -0.158 57.949 58.200 -0.155 0.000 0.817 282 S CB 0.782 63.898 63.200 -0.139 0.000 1.107 282 S HN 0.240 nan 8.310 nan 0.000 0.471 283 S N 0.709 116.334 115.700 -0.125 0.000 2.481 283 S HA -0.089 4.380 4.470 -0.002 0.000 0.231 283 S C 1.137 175.671 174.600 -0.110 0.000 0.996 283 S CA 0.848 58.973 58.200 -0.125 0.000 0.942 283 S CB -0.937 62.207 63.200 -0.092 0.000 0.768 283 S HN 0.654 nan 8.310 nan 0.000 0.520 284 N N 1.612 120.257 118.700 -0.090 0.000 2.166 284 N HA -0.026 4.713 4.740 -0.002 0.000 0.186 284 N C 0.279 175.758 175.510 -0.052 0.000 1.019 284 N CA 0.774 53.789 53.050 -0.057 0.000 0.856 284 N CB -0.480 37.982 38.487 -0.043 0.000 0.993 284 N HN 0.306 nan 8.380 nan 0.000 0.426 285 V N 1.458 121.315 119.914 -0.095 0.000 2.479 285 V HA 0.183 4.301 4.120 -0.002 0.000 0.281 285 V C 1.066 177.072 176.094 -0.146 0.000 1.031 285 V CA 0.007 62.277 62.300 -0.050 0.000 1.038 285 V CB 1.136 32.917 31.823 -0.069 0.000 0.981 285 V HN 0.248 nan 8.190 nan 0.000 0.478 286 A N 4.466 127.249 122.820 -0.061 0.000 2.070 286 A HA 0.420 4.738 4.320 -0.002 0.000 0.202 286 A C 0.320 177.681 177.584 -0.373 0.000 1.277 286 A CA 0.402 52.234 52.037 -0.341 0.000 0.872 286 A CB 0.364 19.134 19.000 -0.383 0.000 0.933 286 A HN 0.674 nan 8.150 nan 0.000 0.475 287 Y N -1.831 118.733 120.300 0.438 0.000 2.609 287 Y HA 0.718 5.267 4.550 -0.002 0.000 0.342 287 Y C -0.025 176.197 175.900 0.536 0.000 1.058 287 Y CA -0.807 57.587 58.100 0.488 0.000 1.055 287 Y CB 1.866 40.484 38.460 0.263 0.000 1.292 287 Y HN 0.229 nan 8.280 nan 0.000 0.476 288 A N 1.737 124.839 122.820 0.470 0.000 2.547 288 A HA 0.854 5.173 4.320 -0.002 0.000 0.297 288 A C -1.775 175.802 177.584 -0.012 0.000 1.056 288 A CA -0.590 51.599 52.037 0.253 0.000 0.688 288 A CB 1.063 20.195 19.000 0.219 0.000 1.282 288 A HN 0.656 nan 8.150 nan 0.000 0.400 289 I N 1.485 122.014 120.570 -0.068 0.000 2.478 289 I HA 0.412 4.581 4.170 -0.002 0.000 0.287 289 I C -0.361 175.464 176.117 -0.486 0.000 1.042 289 I CA -0.317 60.788 61.300 -0.325 0.000 1.067 289 I CB 2.112 39.980 38.000 -0.218 0.000 1.233 289 I HN 0.791 nan 8.210 nan 0.000 0.431 290 Q N 6.254 125.685 119.800 -0.615 0.000 2.333 290 Q HA 0.531 4.870 4.340 -0.002 0.000 0.268 290 Q C -1.838 173.762 176.000 -0.666 0.000 1.007 290 Q CA -0.604 54.892 55.803 -0.511 0.000 0.810 290 Q CB 1.618 30.151 28.738 -0.341 0.000 1.264 290 Q HN 0.485 nan 8.270 nan 0.000 0.452 291 F N 2.038 121.837 119.950 -0.251 0.000 2.421 291 F HA 0.411 4.936 4.527 -0.002 0.000 0.337 291 F C 0.178 175.740 175.800 -0.396 0.000 1.105 291 F CA -0.604 57.130 58.000 -0.443 0.000 1.049 291 F CB 1.600 40.303 39.000 -0.494 0.000 1.139 291 F HN 0.503 nan 8.300 nan 0.000 0.479 292 E N 3.850 123.828 120.200 -0.370 0.000 2.265 292 E HA 0.208 4.557 4.350 -0.002 0.000 0.262 292 E C -1.768 174.662 176.600 -0.285 0.000 0.889 292 E CA -0.574 55.722 56.400 -0.173 0.000 0.789 292 E CB 1.141 30.803 29.700 -0.065 0.000 1.221 292 E HN 0.570 nan 8.360 nan 0.000 0.414 293 W N 3.427 124.731 121.300 0.006 0.000 2.469 293 W HA 0.418 5.077 4.660 -0.002 0.000 0.320 293 W C -0.058 176.459 176.519 -0.003 0.000 1.086 293 W CA -0.845 56.490 57.345 -0.017 0.000 1.211 293 W CB 1.506 30.971 29.460 0.008 0.000 1.298 293 W HN 0.406 nan 8.180 nan 0.000 0.525 294 N N 3.211 122.002 118.700 0.153 0.000 2.399 294 N HA 0.244 4.983 4.740 -0.002 0.000 0.280 294 N C -1.363 174.164 175.510 0.028 0.000 1.008 294 N CA -0.645 52.452 53.050 0.079 0.000 0.894 294 N CB 2.604 41.098 38.487 0.012 0.000 1.273 294 N HN 0.220 nan 8.380 nan 0.000 0.486 295 L N 2.905 124.136 121.223 0.012 0.000 2.276 295 L HA 0.399 4.738 4.340 -0.002 0.000 0.286 295 L C -0.041 176.782 176.870 -0.078 0.000 1.061 295 L CA 0.097 54.870 54.840 -0.112 0.000 0.807 295 L CB 0.330 42.236 42.059 -0.255 0.000 1.177 295 L HN 0.534 nan 8.230 nan 0.000 0.429 296 N N 4.572 123.218 118.700 -0.090 0.000 2.707 296 N HA 0.552 5.290 4.740 -0.002 0.000 0.249 296 N C -1.391 174.081 175.510 -0.063 0.000 1.299 296 N CA -0.212 52.800 53.050 -0.063 0.000 0.769 296 N CB 0.886 39.343 38.487 -0.050 0.000 1.236 296 N HN 0.805 nan 8.380 nan 0.000 0.524 297 A N 0.982 123.762 122.820 -0.066 0.000 2.313 297 A HA 0.658 4.976 4.320 -0.002 0.000 0.323 297 A C 0.954 178.517 177.584 -0.034 0.000 1.133 297 A CA -0.226 51.779 52.037 -0.054 0.000 0.847 297 A CB 1.019 19.977 19.000 -0.070 0.000 1.308 297 A HN 0.541 nan 8.150 nan 0.000 0.475 298 K N -0.142 120.244 120.400 -0.023 0.000 2.296 298 K HA 0.206 4.524 4.320 -0.002 0.000 0.200 298 K C 0.479 177.072 176.600 -0.012 0.000 1.048 298 K CA 1.766 58.044 56.287 -0.015 0.000 0.966 298 K CB -0.545 31.950 32.500 -0.009 0.000 0.754 298 K HN 0.935 nan 8.250 nan 0.000 0.466 299 E N -1.061 119.131 120.200 -0.013 0.000 2.412 299 E HA 0.388 4.737 4.350 -0.002 0.000 0.279 299 E C -0.882 175.710 176.600 -0.013 0.000 0.984 299 E CA -0.572 55.823 56.400 -0.009 0.000 0.788 299 E CB 1.347 31.047 29.700 -0.000 0.000 1.277 299 E HN 0.072 nan 8.360 nan 0.000 0.455 300 S N 0.969 116.666 115.700 -0.006 0.000 2.549 300 S HA 0.146 4.615 4.470 -0.002 0.000 0.283 300 S C -1.765 172.843 174.600 0.013 0.000 1.320 300 S CA -0.804 57.393 58.200 -0.005 0.000 1.058 300 S CB 0.662 63.869 63.200 0.012 0.000 0.882 300 S HN 0.459 nan 8.310 nan 0.000 0.498 301 P HA -0.009 nan 4.420 nan 0.000 0.218 301 P C 0.134 177.520 177.300 0.144 0.000 1.148 301 P CA 1.344 64.488 63.100 0.073 0.000 0.822 301 P CB 0.143 31.858 31.700 0.025 0.000 0.784 302 E N -1.958 118.317 120.200 0.125 0.000 2.336 302 E HA 0.298 4.647 4.350 -0.002 0.000 0.267 302 E C 0.302 176.943 176.600 0.069 0.000 0.906 302 E CA -0.268 56.208 56.400 0.126 0.000 0.781 302 E CB 1.678 31.478 29.700 0.166 0.000 1.261 302 E HN -0.084 nan 8.360 nan 0.000 0.436 303 S N -0.061 115.667 115.700 0.046 0.000 2.512 303 S HA 0.227 4.696 4.470 -0.002 0.000 0.216 303 S C 0.579 175.190 174.600 0.019 0.000 1.006 303 S CA -0.200 58.012 58.200 0.020 0.000 0.915 303 S CB 0.367 63.565 63.200 -0.004 0.000 0.824 303 S HN 0.308 nan 8.310 nan 0.000 0.497 304 N N 0.571 119.289 118.700 0.031 0.000 2.831 304 N HA 0.419 5.158 4.740 -0.002 0.000 0.276 304 N C -1.317 174.214 175.510 0.035 0.000 1.416 304 N CA -0.798 52.266 53.050 0.024 0.000 0.799 304 N CB 1.633 40.130 38.487 0.016 0.000 1.554 304 N HN 0.207 nan 8.380 nan 0.000 0.541 305 I N 1.111 121.693 120.570 0.020 0.000 2.752 305 I HA 0.190 4.359 4.170 -0.002 0.000 0.289 305 I C -0.331 175.807 176.117 0.035 0.000 1.197 305 I CA 0.494 61.802 61.300 0.014 0.000 1.432 305 I CB 0.051 38.051 38.000 -0.000 0.000 1.359 305 I HN 0.583 nan 8.210 nan 0.000 0.571 306 A N 4.710 127.554 122.820 0.040 0.000 2.589 306 A HA 0.464 4.783 4.320 -0.002 0.000 0.296 306 A C -0.318 177.303 177.584 0.062 0.000 1.062 306 A CA -0.595 51.489 52.037 0.078 0.000 0.686 306 A CB 1.058 20.152 19.000 0.157 0.000 1.282 306 A HN 0.623 nan 8.150 nan 0.000 0.404 307 T N 2.228 116.819 114.554 0.061 0.000 2.792 307 T HA 0.215 4.564 4.350 -0.002 0.000 0.286 307 T C 0.397 175.149 174.700 0.087 0.000 0.970 307 T CA 0.609 62.729 62.100 0.033 0.000 1.187 307 T CB -0.505 68.378 68.868 0.025 0.000 0.915 307 T HN 0.586 nan 8.240 nan 0.000 0.529 308 L N 5.639 126.834 121.223 -0.046 0.000 2.361 308 L HA 0.406 4.745 4.340 -0.002 0.000 0.278 308 L C 0.497 177.354 176.870 -0.023 0.000 1.113 308 L CA -0.016 54.750 54.840 -0.124 0.000 0.849 308 L CB 0.326 42.092 42.059 -0.488 0.000 1.155 308 L HN 0.791 nan 8.230 nan 0.000 0.452 309 T N 0.291 114.952 114.554 0.179 0.000 2.916 309 T HA 0.557 4.905 4.350 -0.002 0.000 0.298 309 T C -0.304 174.482 174.700 0.143 0.000 1.031 309 T CA -0.428 61.723 62.100 0.086 0.000 0.993 309 T CB 1.658 70.573 68.868 0.078 0.000 1.045 309 T HN 0.626 nan 8.240 nan 0.000 0.454 310 T N 0.130 114.664 114.554 -0.032 0.000 2.770 310 T HA 0.621 4.970 4.350 -0.002 0.000 0.283 310 T C 0.468 175.191 174.700 0.038 0.000 0.988 310 T CA -0.579 61.511 62.100 -0.016 0.000 0.957 310 T CB 0.781 69.467 68.868 -0.303 0.000 0.930 310 T HN 1.090 nan 8.240 nan 0.000 0.443 311 S N 3.746 119.510 115.700 0.106 0.000 2.568 311 S HA 0.277 4.746 4.470 -0.002 0.000 0.282 311 S C -2.506 172.108 174.600 0.023 0.000 1.338 311 S CA -0.950 57.303 58.200 0.088 0.000 1.045 311 S CB -0.571 62.720 63.200 0.152 0.000 0.873 311 S HN 0.605 nan 8.310 nan 0.000 0.516 312 P HA 0.190 nan 4.420 nan 0.000 0.264 312 P C -0.935 176.057 177.300 -0.513 0.000 1.193 312 P CA 0.002 62.874 63.100 -0.380 0.000 0.763 312 P CB 0.057 31.450 31.700 -0.513 0.000 0.810 313 F N 4.762 124.402 119.950 -0.518 0.000 2.458 313 F HA 0.549 5.075 4.527 -0.002 0.000 0.336 313 F C -1.002 174.626 175.800 -0.286 0.000 1.114 313 F CA -1.176 56.556 58.000 -0.447 0.000 0.987 313 F CB 0.575 39.531 39.000 -0.073 0.000 1.130 313 F HN 0.148 nan 8.300 nan 0.000 0.458 314 F N 7.120 126.728 119.950 -0.570 0.000 2.443 314 F HA 0.628 5.153 4.527 -0.002 0.000 0.335 314 F C -0.659 174.809 175.800 -0.553 0.000 1.104 314 F CA -0.985 56.763 58.000 -0.420 0.000 1.013 314 F CB 1.209 40.067 39.000 -0.236 0.000 1.136 314 F HN 0.402 nan 8.300 nan 0.000 0.470 315 F N -0.958 118.880 119.950 -0.188 0.000 2.686 315 F HA 0.838 5.364 4.527 -0.002 0.000 0.311 315 F C -1.110 174.668 175.800 -0.037 0.000 1.128 315 F CA -1.224 56.694 58.000 -0.137 0.000 0.946 315 F CB 1.391 40.367 39.000 -0.040 0.000 1.336 315 F HN 0.266 nan 8.300 nan 0.000 0.457 316 S N 0.473 116.243 115.700 0.117 0.000 2.570 316 S HA 0.816 5.285 4.470 -0.002 0.000 0.286 316 S C -1.816 172.895 174.600 0.185 0.000 1.099 316 S CA -0.714 57.480 58.200 -0.010 0.000 0.913 316 S CB 1.980 65.162 63.200 -0.029 0.000 1.085 316 S HN 0.864 nan 8.310 nan 0.000 0.480 317 Y N -1.300 119.093 120.300 0.156 0.000 2.597 317 Y HA 0.701 5.250 4.550 -0.002 0.000 0.340 317 Y C -1.195 174.833 175.900 0.213 0.000 1.097 317 Y CA -1.545 56.669 58.100 0.189 0.000 1.037 317 Y CB 0.072 38.562 38.460 0.049 0.000 1.305 317 Y HN 0.499 nan 8.280 nan 0.000 0.463 318 I N 4.447 125.378 120.570 0.602 0.000 2.533 318 I HA 0.232 4.401 4.170 -0.002 0.000 0.284 318 I C 0.517 176.896 176.117 0.438 0.000 1.109 318 I CA -0.070 61.439 61.300 0.348 0.000 1.412 318 I CB 0.379 38.461 38.000 0.137 0.000 1.396 318 I HN 0.723 nan 8.210 nan 0.000 0.543 319 R N 4.316 124.961 120.500 0.242 0.000 2.596 319 R HA 0.532 4.871 4.340 -0.002 0.000 0.267 319 R C -0.382 175.978 176.300 0.100 0.000 1.026 319 R CA -0.896 55.334 56.100 0.216 0.000 1.087 319 R CB 0.946 31.290 30.300 0.074 0.000 1.132 319 R HN 0.408 nan 8.270 nan 0.000 0.531 320 E N 1.510 121.744 120.200 0.056 0.000 2.373 320 E HA -0.003 4.346 4.350 -0.002 0.000 0.263 320 E C -0.442 176.160 176.600 0.003 0.000 1.073 320 E CA 0.353 56.775 56.400 0.038 0.000 0.894 320 E CB 0.487 30.186 29.700 -0.002 0.000 1.008 320 E HN 0.733 nan 8.360 nan 0.000 0.420 321 D N 0.000 120.415 120.400 0.025 0.000 6.856 321 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 321 D CA 0.000 54.004 54.000 0.007 0.000 0.868 321 D CB 0.000 40.809 40.800 0.014 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683