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 2uzs_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMSDVAIVKE GWLHKRGKYI KTWRPRYFLL KNDGTFIGYK ERPQDVDQRE DATA SEQUENCE APLNNFSVAQ CQLMKTERPR PNTFIIRCLQ WTTVIERTFH VETPEEREEW DATA SEQUENCE TTAIQTVADG LKKQEEEE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.605 174.600 0.008 0.000 1.055 0 S CA 0.000 58.205 58.200 0.008 0.000 1.107 0 S CB 0.000 63.204 63.200 0.007 0.000 0.593 1 M N 2.525 122.128 119.600 0.006 0.000 2.132 1 M HA 0.015 4.470 4.480 -0.040 0.000 0.263 1 M C 2.580 178.883 176.300 0.005 0.000 1.065 1 M CA 1.970 57.273 55.300 0.005 0.000 1.122 1 M CB -0.831 31.771 32.600 0.003 0.000 1.365 1 M HN 0.673 nan 8.290 nan 0.000 0.411 2 S N 0.312 116.014 115.700 0.004 0.000 2.383 2 S HA -0.216 4.229 4.470 -0.040 0.000 0.229 2 S C 1.343 175.947 174.600 0.007 0.000 1.030 2 S CA 2.029 60.231 58.200 0.003 0.000 1.002 2 S CB -0.336 62.864 63.200 0.000 0.000 0.829 2 S HN 0.414 nan 8.310 nan 0.000 0.467 3 D N 0.137 120.543 120.400 0.009 0.000 2.363 3 D HA 0.019 4.635 4.640 -0.040 0.000 0.226 3 D C 1.133 177.444 176.300 0.017 0.000 1.020 3 D CA 0.845 54.854 54.000 0.014 0.000 0.892 3 D CB 0.262 41.070 40.800 0.014 0.000 0.900 3 D HN 0.427 nan 8.370 nan 0.000 0.531 4 V N -3.226 116.698 119.914 0.015 0.000 3.176 4 V HA 0.679 4.775 4.120 -0.040 0.000 0.332 4 V C 0.512 176.617 176.094 0.019 0.000 1.414 4 V CA -0.227 62.084 62.300 0.018 0.000 1.133 4 V CB -0.074 31.758 31.823 0.014 0.000 1.088 4 V HN 0.056 nan 8.190 nan 0.000 0.473 5 A N 0.506 123.337 122.820 0.018 0.000 2.248 5 A HA 0.871 5.167 4.320 -0.040 0.000 0.316 5 A C -0.360 177.239 177.584 0.024 0.000 1.101 5 A CA -0.835 51.211 52.037 0.015 0.000 0.875 5 A CB 1.050 20.054 19.000 0.006 0.000 1.207 5 A HN 0.388 nan 8.150 nan 0.000 0.504 6 I N 0.936 121.518 120.570 0.020 0.000 2.339 6 I HA 0.222 4.368 4.170 -0.040 0.000 0.290 6 I C 0.514 176.633 176.117 0.004 0.000 0.994 6 I CA -0.305 61.012 61.300 0.029 0.000 1.191 6 I CB 1.905 39.928 38.000 0.037 0.000 1.343 6 I HN 0.411 nan 8.210 nan 0.000 0.458 7 V N 5.271 125.187 119.914 0.002 0.000 2.426 7 V HA 0.084 4.180 4.120 -0.040 0.000 0.242 7 V C 0.607 176.638 176.094 -0.104 0.000 1.036 7 V CA 1.112 63.387 62.300 -0.042 0.000 1.044 7 V CB -0.125 31.679 31.823 -0.032 0.000 0.688 7 V HN 0.644 nan 8.190 nan 0.000 0.462 8 K N 0.151 120.484 120.400 -0.113 0.000 2.542 8 K HA 0.458 4.754 4.320 -0.040 0.000 0.259 8 K C -1.463 175.072 176.600 -0.107 0.000 0.932 8 K CA -0.544 55.576 56.287 -0.278 0.000 0.820 8 K CB 2.165 34.246 32.500 -0.698 0.000 1.345 8 K HN 0.490 nan 8.250 nan 0.000 0.432 9 E N 1.443 121.581 120.200 -0.103 0.000 2.416 9 E HA 0.844 5.170 4.350 -0.040 0.000 0.273 9 E C -0.427 176.144 176.600 -0.048 0.000 0.935 9 E CA -1.387 55.016 56.400 0.004 0.000 0.784 9 E CB 2.272 31.998 29.700 0.043 0.000 1.301 9 E HN 0.712 nan 8.360 nan 0.000 0.454 10 G N -0.106 108.465 108.800 -0.381 0.000 2.356 10 G HA2 0.164 4.100 3.960 -0.040 0.000 0.300 10 G HA3 0.164 4.100 3.960 -0.040 0.000 0.300 10 G C -2.088 172.633 174.900 -0.298 0.000 1.331 10 G CA -1.165 43.822 45.100 -0.190 0.000 0.905 10 G HN 0.401 nan 8.290 nan 0.000 0.587 11 W N 0.020 121.354 121.300 0.057 0.000 2.313 11 W HA 0.682 5.314 4.660 -0.045 0.000 0.328 11 W C 0.251 176.766 176.519 -0.007 0.000 1.197 11 W CA -0.237 57.153 57.345 0.075 0.000 1.235 11 W CB 1.557 31.101 29.460 0.140 0.000 1.158 11 W HN 0.598 nan 8.180 nan 0.000 0.578 12 L N -0.074 121.284 121.223 0.226 0.000 2.502 12 L HA 0.526 4.842 4.340 -0.040 0.000 0.253 12 L C -0.832 176.083 176.870 0.075 0.000 1.070 12 L CA -1.574 53.273 54.840 0.012 0.000 0.871 12 L CB 0.758 42.716 42.059 -0.168 0.000 1.487 12 L HN 0.264 nan 8.230 nan 0.000 0.408 13 H N 0.562 119.758 119.070 0.210 0.000 2.527 13 H HA 0.500 5.032 4.556 -0.040 0.000 0.321 13 H C -0.985 174.558 175.328 0.357 0.000 1.087 13 H CA -0.357 55.860 56.048 0.281 0.000 1.337 13 H CB 1.883 31.731 29.762 0.143 0.000 1.440 13 H HN 0.520 nan 8.280 nan 0.000 0.490 14 K N 3.111 123.790 120.400 0.464 0.000 2.358 14 K HA 0.256 4.552 4.320 -0.040 0.000 0.260 14 K C -0.177 176.490 176.600 0.113 0.000 0.956 14 K CA -0.707 55.661 56.287 0.135 0.000 0.834 14 K CB 1.648 34.205 32.500 0.095 0.000 1.102 14 K HN 0.506 nan 8.250 nan 0.000 0.431 15 R N 2.323 122.760 120.500 -0.105 0.000 2.490 15 R HA 0.195 4.511 4.340 -0.040 0.000 0.280 15 R C 0.043 176.140 176.300 -0.339 0.000 1.077 15 R CA -0.128 55.706 56.100 -0.444 0.000 1.065 15 R CB 0.776 30.548 30.300 -0.879 0.000 1.003 15 R HN 0.867 nan 8.270 nan 0.000 0.470 16 G N 2.442 111.068 108.800 -0.291 0.000 2.414 16 G HA2 -0.079 3.857 3.960 -0.040 0.000 0.236 16 G HA3 -0.079 3.857 3.960 -0.040 0.000 0.236 16 G C 0.403 175.126 174.900 -0.296 0.000 1.293 16 G CA -0.312 44.656 45.100 -0.219 0.000 0.869 16 G HN 0.746 nan 8.290 nan 0.000 0.556 17 K N 1.154 121.353 120.400 -0.335 0.000 2.032 17 K HA -0.150 4.146 4.320 -0.040 0.000 0.209 17 K C 1.377 177.607 176.600 -0.617 0.000 1.048 17 K CA 1.921 57.857 56.287 -0.585 0.000 0.927 17 K CB -0.056 31.878 32.500 -0.944 0.000 0.712 17 K HN 0.755 nan 8.250 nan 0.000 0.441 18 Y N -0.829 119.402 120.300 -0.115 0.000 2.664 18 Y HA 0.262 4.788 4.550 -0.041 0.000 0.278 18 Y C 0.784 176.620 175.900 -0.108 0.000 1.130 18 Y CA -0.568 57.473 58.100 -0.098 0.000 1.260 18 Y CB 0.737 39.154 38.460 -0.072 0.000 1.369 18 Y HN -0.198 nan 8.280 nan 0.000 0.499 19 I N 2.518 123.121 120.570 0.056 0.000 2.281 19 I HA 0.143 4.289 4.170 -0.040 0.000 0.293 19 I C -0.272 175.774 176.117 -0.117 0.000 1.085 19 I CA -0.496 60.791 61.300 -0.022 0.000 1.257 19 I CB 0.709 38.706 38.000 -0.005 0.000 1.430 19 I HN -0.150 nan 8.210 nan 0.000 0.489 20 K N 4.889 125.195 120.400 -0.158 0.000 2.737 20 K HA 0.117 4.413 4.320 -0.040 0.000 0.251 20 K C 0.058 176.441 176.600 -0.363 0.000 1.280 20 K CA -0.083 56.034 56.287 -0.283 0.000 1.219 20 K CB -0.507 31.842 32.500 -0.252 0.000 1.587 20 K HN 0.630 nan 8.250 nan 0.000 0.279 21 T N -2.755 111.603 114.554 -0.327 0.000 2.829 21 T HA 0.475 4.801 4.350 -0.040 0.000 0.280 21 T C -0.297 174.228 174.700 -0.293 0.000 0.999 21 T CA -0.945 60.990 62.100 -0.274 0.000 0.983 21 T CB 0.659 69.464 68.868 -0.105 0.000 0.968 21 T HN 0.240 nan 8.240 nan 0.000 0.446 22 W N 2.243 123.496 121.300 -0.078 0.000 2.266 22 W HA 0.542 5.176 4.660 -0.043 0.000 0.317 22 W C 0.842 177.373 176.519 0.019 0.000 1.310 22 W CA -0.932 56.377 57.345 -0.059 0.000 1.207 22 W CB 0.765 30.109 29.460 -0.193 0.000 1.199 22 W HN 0.524 nan 8.180 nan 0.000 0.544 23 R N 3.999 124.708 120.500 0.348 0.000 2.686 23 R HA 0.420 4.736 4.340 -0.040 0.000 0.286 23 R C -2.566 173.971 176.300 0.394 0.000 0.969 23 R CA -2.234 54.043 56.100 0.295 0.000 0.898 23 R CB 1.458 31.871 30.300 0.189 0.000 1.183 23 R HN 0.161 nan 8.270 nan 0.000 0.456 24 P HA 0.173 nan 4.420 nan 0.000 0.276 24 P C -0.976 176.647 177.300 0.539 0.000 1.235 24 P CA -0.299 63.082 63.100 0.469 0.000 0.772 24 P CB 0.988 32.901 31.700 0.356 0.000 0.871 25 R N 2.712 123.567 120.500 0.592 0.000 2.604 25 R HA 0.282 4.598 4.340 -0.040 0.000 0.281 25 R C -1.085 175.307 176.300 0.152 0.000 1.020 25 R CA -0.837 55.482 56.100 0.365 0.000 0.899 25 R CB 1.468 32.001 30.300 0.388 0.000 1.205 25 R HN 0.521 nan 8.270 nan 0.000 0.450 26 Y N 2.450 122.449 120.300 -0.502 0.000 2.404 26 Y HA 0.349 4.887 4.550 -0.021 0.000 0.344 26 Y C -0.814 174.889 175.900 -0.327 0.000 0.995 26 Y CA -0.037 57.629 58.100 -0.723 0.000 1.201 26 Y CB 0.463 38.261 38.460 -1.103 0.000 1.151 26 Y HN 0.450 nan 8.280 nan 0.000 0.517 27 F N 4.953 124.541 119.950 -0.604 0.000 2.523 27 F HA 0.596 5.106 4.527 -0.029 0.000 0.329 27 F C -1.234 174.411 175.800 -0.258 0.000 1.061 27 F CA -0.900 56.832 58.000 -0.447 0.000 0.967 27 F CB 1.444 40.010 39.000 -0.724 0.000 1.218 27 F HN 0.194 nan 8.300 nan 0.000 0.480 28 L N 3.336 124.625 121.223 0.110 0.000 2.409 28 L HA 0.442 4.758 4.340 -0.040 0.000 0.272 28 L C -1.204 175.886 176.870 0.368 0.000 0.980 28 L CA -0.610 54.357 54.840 0.211 0.000 0.826 28 L CB 1.559 43.714 42.059 0.160 0.000 1.268 28 L HN 0.353 nan 8.230 nan 0.000 0.407 29 L N 5.009 126.486 121.223 0.424 0.000 2.257 29 L HA 0.471 4.787 4.340 -0.040 0.000 0.290 29 L C -0.329 176.655 176.870 0.191 0.000 1.044 29 L CA -0.019 55.059 54.840 0.397 0.000 0.810 29 L CB 0.156 42.411 42.059 0.327 0.000 1.193 29 L HN 0.428 nan 8.230 nan 0.000 0.425 30 K N 3.864 124.364 120.400 0.166 0.000 2.138 30 K HA 0.255 4.550 4.320 -0.040 0.000 0.263 30 K C 0.633 177.273 176.600 0.066 0.000 0.965 30 K CA -0.722 55.624 56.287 0.098 0.000 0.868 30 K CB 1.220 33.775 32.500 0.092 0.000 1.083 30 K HN 0.512 nan 8.250 nan 0.000 0.443 31 N N 2.257 120.982 118.700 0.042 0.000 2.132 31 N HA -0.211 4.505 4.740 -0.040 0.000 0.191 31 N C 0.939 176.467 175.510 0.030 0.000 1.015 31 N CA 1.828 54.894 53.050 0.026 0.000 0.864 31 N CB 0.018 38.516 38.487 0.018 0.000 1.006 31 N HN 0.652 nan 8.380 nan 0.000 0.430 32 D N -1.226 119.197 120.400 0.039 0.000 2.371 32 D HA 0.014 4.630 4.640 -0.040 0.000 0.221 32 D C 1.251 177.582 176.300 0.051 0.000 0.986 32 D CA 1.106 55.130 54.000 0.041 0.000 0.899 32 D CB -0.336 40.489 40.800 0.041 0.000 0.902 32 D HN 0.316 nan 8.370 nan 0.000 0.530 33 G N -0.176 108.659 108.800 0.058 0.000 2.195 33 G HA2 -0.242 3.694 3.960 -0.040 0.000 0.224 33 G HA3 -0.242 3.694 3.960 -0.040 0.000 0.224 33 G C 0.480 175.440 174.900 0.099 0.000 0.990 33 G CA 0.361 45.501 45.100 0.066 0.000 0.639 33 G HN 0.812 nan 8.290 nan 0.000 0.514 34 T N -1.522 113.095 114.554 0.105 0.000 2.899 34 T HA 0.616 4.942 4.350 -0.040 0.000 0.295 34 T C -0.454 174.364 174.700 0.196 0.000 1.033 34 T CA -0.364 61.808 62.100 0.121 0.000 1.084 34 T CB 1.848 70.763 68.868 0.078 0.000 0.979 34 T HN 0.928 nan 8.240 nan 0.000 0.532 35 F N 4.293 124.187 119.950 -0.094 0.000 2.610 35 F HA 0.507 5.014 4.527 -0.034 0.000 0.355 35 F C -0.617 175.065 175.800 -0.197 0.000 1.140 35 F CA -2.454 55.481 58.000 -0.109 0.000 1.037 35 F CB 0.820 39.674 39.000 -0.243 0.000 1.287 35 F HN 0.680 nan 8.300 nan 0.000 0.457 36 I N 2.667 123.128 120.570 -0.182 0.000 2.412 36 I HA 0.914 5.060 4.170 -0.040 0.000 0.296 36 I C 0.069 175.660 176.117 -0.877 0.000 0.987 36 I CA -0.799 60.241 61.300 -0.433 0.000 1.180 36 I CB 1.609 39.462 38.000 -0.244 0.000 1.340 36 I HN 0.605 nan 8.210 nan 0.000 0.455 37 G N 4.506 112.504 108.800 -1.336 0.000 2.533 37 G HA2 0.728 4.664 3.960 -0.040 0.000 0.304 37 G HA3 0.728 4.664 3.960 -0.040 0.000 0.304 37 G C -1.953 172.271 174.900 -1.126 0.000 1.263 37 G CA -0.574 43.429 45.100 -1.828 0.000 0.964 37 G HN 0.622 nan 8.290 nan 0.000 0.479 38 Y N -0.429 119.540 120.300 -0.552 0.000 2.562 38 Y HA 0.412 4.949 4.550 -0.023 0.000 0.345 38 Y C 1.297 177.118 175.900 -0.133 0.000 1.045 38 Y CA -0.971 56.972 58.100 -0.262 0.000 1.028 38 Y CB 2.860 41.195 38.460 -0.208 0.000 1.297 38 Y HN 0.584 nan 8.280 nan 0.000 0.463 39 K N 0.492 120.969 120.400 0.129 0.000 2.032 39 K HA -0.097 4.199 4.320 -0.040 0.000 0.209 39 K C -0.156 176.604 176.600 0.266 0.000 1.048 39 K CA 1.623 58.014 56.287 0.173 0.000 0.927 39 K CB 0.211 32.790 32.500 0.132 0.000 0.712 39 K HN 0.643 nan 8.250 nan 0.000 0.441 40 E N 0.053 120.363 120.200 0.183 0.000 2.320 40 E HA 0.134 4.460 4.350 -0.040 0.000 0.264 40 E C -1.020 175.498 176.600 -0.137 0.000 0.923 40 E CA -0.971 55.541 56.400 0.186 0.000 0.796 40 E CB 1.120 30.896 29.700 0.127 0.000 1.262 40 E HN 0.068 nan 8.360 nan 0.000 0.428 41 R N 1.744 122.064 120.500 -0.299 0.000 2.473 41 R HA 0.082 4.398 4.340 -0.040 0.000 0.315 41 R C -2.075 173.905 176.300 -0.532 0.000 0.972 41 R CA -0.849 54.783 56.100 -0.782 0.000 1.047 41 R CB -0.287 29.484 30.300 -0.882 0.000 0.932 41 R HN 0.084 nan 8.270 nan 0.000 0.411 42 P HA -0.063 nan 4.420 nan 0.000 0.260 42 P C -0.205 176.883 177.300 -0.353 0.000 1.207 42 P CA 0.027 62.795 63.100 -0.554 0.000 0.780 42 P CB 0.896 32.080 31.700 -0.859 0.000 0.789 43 Q N 2.822 122.484 119.800 -0.230 0.000 1.732 43 Q HA -0.101 4.215 4.340 -0.040 0.000 0.350 43 Q C 0.861 176.780 176.000 -0.134 0.000 0.976 43 Q CA 1.523 57.233 55.803 -0.155 0.000 0.895 43 Q CB -0.954 27.725 28.738 -0.098 0.000 0.934 43 Q HN 0.595 nan 8.270 nan 0.000 0.413 44 D N -0.351 119.989 120.400 -0.100 0.000 2.348 44 D HA 0.004 4.620 4.640 -0.040 0.000 0.272 44 D C 1.617 177.866 176.300 -0.086 0.000 1.237 44 D CA -0.229 53.725 54.000 -0.077 0.000 1.042 44 D CB -0.058 40.710 40.800 -0.052 0.000 1.117 44 D HN -0.024 nan 8.370 nan 0.000 0.548 45 V N -0.327 119.552 119.914 -0.059 0.000 2.548 45 V HA -0.169 3.927 4.120 -0.040 0.000 0.249 45 V C 2.063 178.132 176.094 -0.042 0.000 1.055 45 V CA 2.041 64.312 62.300 -0.050 0.000 1.065 45 V CB -0.938 30.867 31.823 -0.030 0.000 0.681 45 V HN 0.558 nan 8.190 nan 0.000 0.462 46 D N -0.315 120.064 120.400 -0.035 0.000 2.178 46 D HA -0.211 4.405 4.640 -0.040 0.000 0.201 46 D C 2.201 178.490 176.300 -0.019 0.000 0.980 46 D CA 1.052 55.039 54.000 -0.021 0.000 0.842 46 D CB 0.039 40.829 40.800 -0.017 0.000 0.948 46 D HN 0.417 nan 8.370 nan 0.000 0.472 47 Q N -0.298 119.475 119.800 -0.045 0.000 2.172 47 Q HA 0.040 4.356 4.340 -0.040 0.000 0.200 47 Q C 1.853 177.837 176.000 -0.027 0.000 0.964 47 Q CA 0.780 56.555 55.803 -0.047 0.000 0.855 47 Q CB 0.134 28.809 28.738 -0.105 0.000 0.918 47 Q HN 0.140 nan 8.270 nan 0.000 0.444 48 R N 0.121 120.575 120.500 -0.077 0.000 2.303 48 R HA -0.122 4.194 4.340 -0.040 0.000 0.225 48 R C 0.854 177.260 176.300 0.177 0.000 1.114 48 R CA 1.192 57.282 56.100 -0.017 0.000 1.007 48 R CB 0.067 30.336 30.300 -0.051 0.000 0.861 48 R HN 0.352 nan 8.270 nan 0.000 0.471 49 E N -0.630 119.632 120.200 0.103 0.000 2.463 49 E HA 0.153 4.479 4.350 -0.040 0.000 0.193 49 E C -0.303 176.338 176.600 0.068 0.000 1.041 49 E CA -0.077 56.367 56.400 0.073 0.000 0.879 49 E CB 1.126 30.847 29.700 0.034 0.000 0.997 49 E HN 0.178 nan 8.360 nan 0.000 0.478 50 A N 2.569 125.459 122.820 0.116 0.000 3.317 50 A HA 0.334 4.630 4.320 -0.040 0.000 0.307 50 A C -2.567 175.031 177.584 0.024 0.000 1.003 50 A CA -1.153 50.921 52.037 0.061 0.000 0.882 50 A CB 0.038 19.071 19.000 0.055 0.000 1.136 50 A HN -0.042 nan 8.150 nan 0.000 0.488 51 P HA 0.386 nan 4.420 nan 0.000 0.276 51 P C 0.604 177.671 177.300 -0.388 0.000 1.261 51 P CA -0.464 62.287 63.100 -0.582 0.000 0.800 51 P CB 1.116 32.418 31.700 -0.664 0.000 1.066 52 L N -0.237 120.690 121.223 -0.493 0.000 2.425 52 L HA 0.307 4.623 4.340 -0.040 0.000 0.215 52 L C 0.100 176.848 176.870 -0.203 0.000 1.065 52 L CA 1.173 55.862 54.840 -0.252 0.000 0.842 52 L CB -0.241 41.706 42.059 -0.187 0.000 1.033 52 L HN 0.308 nan 8.230 nan 0.000 0.474 53 N N 0.319 118.822 118.700 -0.328 0.000 2.240 53 N HA 0.386 5.102 4.740 -0.040 0.000 0.302 53 N C -1.296 174.072 175.510 -0.237 0.000 1.106 53 N CA -0.432 52.524 53.050 -0.157 0.000 0.778 53 N CB 1.647 40.096 38.487 -0.063 0.000 1.431 53 N HN -0.076 nan 8.380 nan 0.000 0.479 54 N N 1.262 119.937 118.700 -0.042 0.000 2.747 54 N HA 0.291 5.007 4.740 -0.040 0.000 0.262 54 N C -1.714 173.880 175.510 0.141 0.000 1.261 54 N CA -0.260 52.749 53.050 -0.068 0.000 0.809 54 N CB 0.977 39.453 38.487 -0.019 0.000 1.450 54 N HN 0.471 nan 8.380 nan 0.000 0.560 55 F N -1.105 118.963 119.950 0.196 0.000 2.664 55 F HA 0.669 5.175 4.527 -0.036 0.000 0.317 55 F C 0.420 176.345 175.800 0.209 0.000 1.108 55 F CA -1.195 56.922 58.000 0.196 0.000 0.957 55 F CB 1.019 40.145 39.000 0.210 0.000 1.365 55 F HN 0.018 nan 8.300 nan 0.000 0.475 56 S N -0.000 115.940 115.700 0.402 0.000 2.525 56 S HA 0.578 5.024 4.470 -0.040 0.000 0.278 56 S C -0.006 174.768 174.600 0.290 0.000 1.234 56 S CA -0.108 58.250 58.200 0.263 0.000 1.058 56 S CB 1.195 64.511 63.200 0.194 0.000 0.983 56 S HN 1.277 nan 8.310 nan 0.000 0.495 57 V N 2.202 122.227 119.914 0.185 0.000 3.078 57 V HA 0.683 4.779 4.120 -0.040 0.000 0.344 57 V C 0.288 176.415 176.094 0.054 0.000 1.409 57 V CA -0.185 62.184 62.300 0.115 0.000 1.146 57 V CB -0.265 31.566 31.823 0.013 0.000 1.126 57 V HN 0.812 nan 8.190 nan 0.000 0.513 58 A N 0.563 123.423 122.820 0.068 0.000 2.320 58 A HA 0.691 4.987 4.320 -0.040 0.000 0.287 58 A C 0.441 178.056 177.584 0.052 0.000 1.181 58 A CA -0.039 52.026 52.037 0.047 0.000 0.831 58 A CB 0.193 19.223 19.000 0.050 0.000 1.102 58 A HN 0.835 nan 8.150 nan 0.000 0.513 59 Q N -0.433 119.389 119.800 0.036 0.000 2.391 59 Q HA -0.135 4.181 4.340 -0.040 0.000 0.329 59 Q C -0.478 175.545 176.000 0.038 0.000 1.396 59 Q CA 0.742 56.565 55.803 0.034 0.000 0.817 59 Q CB -2.174 26.588 28.738 0.040 0.000 1.061 59 Q HN 1.503 nan 8.270 nan 0.000 0.336 60 C N -1.031 118.286 119.300 0.028 0.000 3.318 60 C HA 0.772 5.208 4.460 -0.040 0.000 0.322 60 C C -0.669 174.334 174.990 0.022 0.000 1.398 60 C CA -0.988 58.048 59.018 0.031 0.000 1.339 60 C CB 2.259 30.023 27.740 0.039 0.000 1.668 60 C HN 0.681 nan 8.230 nan 0.000 0.462 61 Q N 0.579 120.396 119.800 0.028 0.000 2.316 61 Q HA 0.717 5.033 4.340 -0.040 0.000 0.264 61 Q C -1.359 174.670 176.000 0.048 0.000 0.987 61 Q CA -0.388 55.433 55.803 0.029 0.000 0.852 61 Q CB 1.870 30.624 28.738 0.027 0.000 1.287 61 Q HN 0.703 nan 8.270 nan 0.000 0.448 62 L N 3.960 125.208 121.223 0.041 0.000 2.280 62 L HA 0.548 4.864 4.340 -0.040 0.000 0.287 62 L C -0.578 176.336 176.870 0.073 0.000 1.023 62 L CA -0.210 54.667 54.840 0.061 0.000 0.819 62 L CB 0.823 42.886 42.059 0.007 0.000 1.212 62 L HN 0.526 nan 8.230 nan 0.000 0.420 63 M N 3.501 123.177 119.600 0.127 0.000 2.464 63 M HA 0.506 4.961 4.480 -0.040 0.000 0.308 63 M C -0.949 175.457 176.300 0.177 0.000 1.127 63 M CA -0.625 54.745 55.300 0.117 0.000 0.913 63 M CB 2.902 35.560 32.600 0.097 0.000 1.689 63 M HN 0.396 nan 8.290 nan 0.000 0.445 64 K N 1.467 121.951 120.400 0.140 0.000 2.270 64 K HA 0.753 5.049 4.320 -0.040 0.000 0.255 64 K C -0.688 175.995 176.600 0.139 0.000 0.936 64 K CA -0.764 55.626 56.287 0.170 0.000 0.809 64 K CB 2.294 34.866 32.500 0.120 0.000 1.131 64 K HN 0.800 nan 8.250 nan 0.000 0.427 65 T N -1.572 113.079 114.554 0.162 0.000 2.883 65 T HA 0.354 4.680 4.350 -0.040 0.000 0.296 65 T C -0.060 174.721 174.700 0.135 0.000 1.117 65 T CA -0.843 61.334 62.100 0.128 0.000 1.006 65 T CB 1.732 70.672 68.868 0.119 0.000 1.191 65 T HN 0.391 nan 8.240 nan 0.000 0.508 66 E N 0.258 120.522 120.200 0.106 0.000 2.603 66 E HA 0.265 4.591 4.350 -0.040 0.000 0.211 66 E C -0.076 176.581 176.600 0.095 0.000 0.995 66 E CA -0.237 56.223 56.400 0.100 0.000 0.990 66 E CB 0.548 30.293 29.700 0.075 0.000 1.036 66 E HN 0.413 nan 8.360 nan 0.000 0.475 67 R N 1.014 121.575 120.500 0.102 0.000 2.628 67 R HA 0.307 4.623 4.340 -0.040 0.000 0.288 67 R C -2.115 174.263 176.300 0.130 0.000 0.980 67 R CA -1.544 54.612 56.100 0.093 0.000 0.891 67 R CB 1.940 32.275 30.300 0.059 0.000 1.188 67 R HN -0.177 nan 8.270 nan 0.000 0.450 68 P HA 0.169 nan 4.420 nan 0.000 0.255 68 P C -0.210 177.169 177.300 0.133 0.000 1.248 68 P CA 0.209 63.382 63.100 0.122 0.000 0.807 68 P CB 0.935 32.695 31.700 0.101 0.000 1.150 69 R N 0.221 120.812 120.500 0.151 0.000 2.621 69 R HA 0.447 4.763 4.340 -0.040 0.000 0.284 69 R C -2.955 173.403 176.300 0.097 0.000 0.998 69 R CA -2.340 53.778 56.100 0.029 0.000 0.895 69 R CB 2.036 32.156 30.300 -0.300 0.000 1.195 69 R HN -0.116 nan 8.270 nan 0.000 0.450 70 P HA 0.032 nan 4.420 nan 0.000 0.269 70 P C -0.612 176.813 177.300 0.209 0.000 1.215 70 P CA 0.065 63.244 63.100 0.132 0.000 0.780 70 P CB 0.426 32.185 31.700 0.098 0.000 0.898 71 N N -2.094 116.711 118.700 0.174 0.000 2.776 71 N HA -0.119 4.597 4.740 -0.040 0.000 0.249 71 N C -0.664 174.996 175.510 0.250 0.000 1.111 71 N CA 0.946 54.096 53.050 0.166 0.000 0.711 71 N CB -2.503 36.016 38.487 0.052 0.000 1.065 71 N HN 0.370 nan 8.380 nan 0.000 0.556 72 T N 1.237 115.962 114.554 0.285 0.000 2.889 72 T HA 0.598 4.924 4.350 -0.040 0.000 0.291 72 T C 0.273 175.191 174.700 0.362 0.000 0.995 72 T CA -0.332 61.943 62.100 0.291 0.000 1.092 72 T CB 0.639 69.685 68.868 0.297 0.000 0.954 72 T HN 0.294 nan 8.240 nan 0.000 0.506 73 F N 0.439 120.512 119.950 0.206 0.000 2.599 73 F HA 0.842 5.343 4.527 -0.042 0.000 0.311 73 F C -1.426 174.509 175.800 0.226 0.000 1.076 73 F CA -1.740 56.363 58.000 0.172 0.000 0.937 73 F CB 0.944 40.013 39.000 0.115 0.000 1.282 73 F HN 0.325 nan 8.300 nan 0.000 0.460 74 I N 3.159 123.913 120.570 0.307 0.000 2.433 74 I HA 0.471 4.617 4.170 -0.040 0.000 0.292 74 I C -1.058 175.212 176.117 0.255 0.000 1.001 74 I CA -0.786 60.631 61.300 0.195 0.000 1.119 74 I CB 2.172 40.229 38.000 0.096 0.000 1.289 74 I HN 0.699 nan 8.210 nan 0.000 0.438 75 I N 6.148 126.865 120.570 0.244 0.000 2.355 75 I HA 0.391 4.537 4.170 -0.040 0.000 0.288 75 I C -0.297 175.869 176.117 0.082 0.000 0.999 75 I CA -0.412 61.007 61.300 0.198 0.000 1.163 75 I CB 0.666 38.833 38.000 0.278 0.000 1.316 75 I HN 0.578 nan 8.210 nan 0.000 0.454 76 R N 7.902 128.434 120.500 0.054 0.000 2.320 76 R HA 0.539 4.854 4.340 -0.040 0.000 0.319 76 R C -1.575 174.736 176.300 0.019 0.000 0.969 76 R CA -0.463 55.644 56.100 0.012 0.000 0.857 76 R CB 0.666 30.971 30.300 0.009 0.000 1.160 76 R HN 0.787 nan 8.270 nan 0.000 0.491 77 C N 3.432 122.739 119.300 0.011 0.000 2.498 77 C HA 0.475 4.911 4.460 -0.040 0.000 0.316 77 C C -0.145 174.872 174.990 0.045 0.000 1.209 77 C CA -1.570 57.475 59.018 0.045 0.000 1.518 77 C CB 0.490 28.290 27.740 0.100 0.000 2.147 77 C HN 0.742 nan 8.230 nan 0.000 0.483 78 L N 2.398 123.651 121.223 0.050 0.000 2.490 78 L HA 0.319 4.635 4.340 -0.040 0.000 0.274 78 L C 0.384 177.311 176.870 0.095 0.000 1.201 78 L CA 1.306 56.177 54.840 0.052 0.000 0.869 78 L CB 0.362 42.443 42.059 0.037 0.000 1.123 78 L HN 0.906 nan 8.230 nan 0.000 0.484 79 Q N 5.886 125.751 119.800 0.107 0.000 2.563 79 Q HA 0.193 4.509 4.340 -0.040 0.000 0.367 79 Q C -0.173 175.995 176.000 0.279 0.000 0.845 79 Q CA 0.388 56.294 55.803 0.173 0.000 1.077 79 Q CB 0.015 28.842 28.738 0.148 0.000 1.409 79 Q HN 0.796 nan 8.270 nan 0.000 0.396 80 W N -0.439 120.885 121.300 0.041 0.000 0.269 80 W HA -0.346 4.291 4.660 -0.040 0.000 0.213 80 W C -0.193 176.341 176.519 0.025 0.000 0.911 80 W CA 2.278 59.643 57.345 0.033 0.000 0.324 80 W CB -1.438 28.043 29.460 0.034 0.000 1.904 80 W HN 0.436 nan 8.180 nan 0.000 1.154 81 T N -0.722 113.566 114.554 -0.443 0.000 3.009 81 T HA 0.290 4.615 4.350 -0.040 0.000 0.267 81 T C 0.612 175.188 174.700 -0.206 0.000 0.942 81 T CA 1.078 62.879 62.100 -0.498 0.000 0.883 81 T CB 0.656 69.050 68.868 -0.790 0.000 1.192 81 T HN 0.518 nan 8.240 nan 0.000 0.524 82 T N 0.428 114.932 114.554 -0.083 0.000 2.942 82 T HA 0.784 5.110 4.350 -0.040 0.000 0.289 82 T C -0.420 174.280 174.700 -0.000 0.000 1.044 82 T CA -0.746 61.337 62.100 -0.029 0.000 1.023 82 T CB 1.948 70.822 68.868 0.010 0.000 1.123 82 T HN 0.037 nan 8.240 nan 0.000 0.512 83 V N 1.743 121.651 119.914 -0.009 0.000 2.617 83 V HA 0.544 4.640 4.120 -0.040 0.000 0.298 83 V C 0.236 176.314 176.094 -0.026 0.000 1.048 83 V CA -0.963 61.331 62.300 -0.010 0.000 0.964 83 V CB 1.221 33.032 31.823 -0.019 0.000 1.004 83 V HN 0.956 nan 8.190 nan 0.000 0.466 84 I N 1.229 121.769 120.570 -0.050 0.000 2.441 84 I HA 0.651 4.797 4.170 -0.040 0.000 0.295 84 I C -0.328 175.700 176.117 -0.150 0.000 0.994 84 I CA -0.227 61.001 61.300 -0.120 0.000 1.144 84 I CB 1.577 39.464 38.000 -0.189 0.000 1.314 84 I HN 0.613 nan 8.210 nan 0.000 0.445 85 E N 6.717 126.822 120.200 -0.159 0.000 2.151 85 E HA 0.524 4.850 4.350 -0.040 0.000 0.275 85 E C -1.086 175.388 176.600 -0.210 0.000 0.936 85 E CA -1.025 55.289 56.400 -0.144 0.000 0.777 85 E CB 1.765 31.401 29.700 -0.107 0.000 1.108 85 E HN 0.485 nan 8.360 nan 0.000 0.401 86 R N 1.468 121.860 120.500 -0.180 0.000 2.621 86 R HA 0.444 4.760 4.340 -0.040 0.000 0.292 86 R C -0.676 175.475 176.300 -0.247 0.000 0.969 86 R CA -0.665 55.274 56.100 -0.270 0.000 0.887 86 R CB 2.028 32.148 30.300 -0.301 0.000 1.180 86 R HN 0.432 nan 8.270 nan 0.000 0.450 87 T N 3.287 117.577 114.554 -0.441 0.000 2.824 87 T HA 0.674 5.000 4.350 -0.040 0.000 0.280 87 T C -0.428 173.957 174.700 -0.524 0.000 0.995 87 T CA -0.239 61.681 62.100 -0.300 0.000 1.009 87 T CB 0.632 69.379 68.868 -0.202 0.000 0.955 87 T HN 0.240 nan 8.240 nan 0.000 0.452 88 F N 0.890 120.687 119.950 -0.255 0.000 2.620 88 F HA 0.544 5.045 4.527 -0.043 0.000 0.320 88 F C 0.193 175.823 175.800 -0.283 0.000 1.069 88 F CA -1.049 56.731 58.000 -0.367 0.000 0.953 88 F CB 1.873 40.203 39.000 -1.116 0.000 1.322 88 F HN 0.548 nan 8.300 nan 0.000 0.479 89 H N 0.740 119.731 119.070 -0.131 0.000 2.894 89 H HA 0.738 5.269 4.556 -0.041 0.000 0.367 89 H C -1.894 173.412 175.328 -0.037 0.000 1.144 89 H CA -0.692 55.204 56.048 -0.253 0.000 1.180 89 H CB 2.109 31.278 29.762 -0.988 0.000 1.758 89 H HN 0.619 nan 8.280 nan 0.000 0.541 90 V N 1.437 120.960 119.914 -0.650 0.000 3.158 90 V HA 0.421 4.517 4.120 -0.040 0.000 0.311 90 V C 0.528 176.283 176.094 -0.566 0.000 1.181 90 V CA -0.781 61.262 62.300 -0.429 0.000 1.054 90 V CB 2.171 33.989 31.823 -0.008 0.000 1.085 90 V HN 0.743 nan 8.190 nan 0.000 0.446 91 E N 1.015 121.086 120.200 -0.216 0.000 2.158 91 E HA 0.101 4.427 4.350 -0.040 0.000 0.191 91 E C 0.960 177.540 176.600 -0.033 0.000 0.982 91 E CA 1.416 57.760 56.400 -0.095 0.000 0.823 91 E CB -0.080 29.618 29.700 -0.004 0.000 0.766 91 E HN 1.011 nan 8.360 nan 0.000 0.468 92 T N -1.850 112.693 114.554 -0.018 0.000 2.924 92 T HA 0.348 4.673 4.350 -0.040 0.000 0.291 92 T C -2.320 172.392 174.700 0.021 0.000 1.045 92 T CA -2.088 60.019 62.100 0.011 0.000 1.015 92 T CB 2.621 71.499 68.868 0.017 0.000 1.103 92 T HN -0.292 nan 8.240 nan 0.000 0.496 93 P HA 0.019 nan 4.420 nan 0.000 0.226 93 P C 0.733 178.043 177.300 0.017 0.000 1.153 93 P CA 0.862 63.983 63.100 0.034 0.000 0.777 93 P CB 0.217 31.937 31.700 0.034 0.000 0.794 94 E N 0.121 120.328 120.200 0.011 0.000 2.112 94 E HA -0.103 4.222 4.350 -0.040 0.000 0.190 94 E C 2.138 178.735 176.600 -0.005 0.000 0.979 94 E CA 0.687 57.085 56.400 -0.004 0.000 0.814 94 E CB -0.547 29.150 29.700 -0.005 0.000 0.762 94 E HN 0.337 nan 8.360 nan 0.000 0.460 95 E N 0.823 121.037 120.200 0.023 0.000 2.051 95 E HA -0.236 4.090 4.350 -0.040 0.000 0.192 95 E C 2.188 178.848 176.600 0.100 0.000 0.991 95 E CA 0.900 57.341 56.400 0.068 0.000 0.799 95 E CB 0.019 29.786 29.700 0.112 0.000 0.748 95 E HN 0.066 nan 8.360 nan 0.000 0.449 96 R N 0.799 121.339 120.500 0.066 0.000 2.096 96 R HA -0.235 4.081 4.340 -0.040 0.000 0.240 96 R C 2.230 178.444 176.300 -0.142 0.000 1.139 96 R CA 2.056 58.143 56.100 -0.021 0.000 0.952 96 R CB -0.189 30.145 30.300 0.057 0.000 0.854 96 R HN 0.001 nan 8.270 nan 0.000 0.436 97 E N 0.514 120.669 120.200 -0.076 0.000 2.153 97 E HA -0.175 4.151 4.350 -0.040 0.000 0.194 97 E C 1.570 178.102 176.600 -0.113 0.000 0.988 97 E CA 1.597 57.942 56.400 -0.092 0.000 0.811 97 E CB 0.066 29.734 29.700 -0.053 0.000 0.746 97 E HN 0.448 nan 8.360 nan 0.000 0.466 98 E N -0.893 119.242 120.200 -0.109 0.000 2.046 98 E HA -0.160 4.166 4.350 -0.040 0.000 0.190 98 E C 1.905 178.369 176.600 -0.225 0.000 0.982 98 E CA 0.964 57.264 56.400 -0.167 0.000 0.800 98 E CB -0.357 29.228 29.700 -0.192 0.000 0.756 98 E HN 0.416 nan 8.360 nan 0.000 0.449 99 W N 1.240 122.387 121.300 -0.255 0.000 2.335 99 W HA -0.200 4.432 4.660 -0.045 0.000 0.311 99 W C 2.726 178.993 176.519 -0.420 0.000 1.213 99 W CA 1.494 58.641 57.345 -0.331 0.000 1.274 99 W CB -0.504 28.703 29.460 -0.422 0.000 1.148 99 W HN 0.040 nan 8.180 nan 0.000 0.498 100 T N -0.696 113.694 114.554 -0.272 0.000 2.684 100 T HA -0.196 4.130 4.350 -0.040 0.000 0.267 100 T C 1.551 176.158 174.700 -0.155 0.000 1.036 100 T CA 2.148 64.081 62.100 -0.279 0.000 1.148 100 T CB -0.543 68.142 68.868 -0.304 0.000 0.863 100 T HN 0.071 nan 8.240 nan 0.000 0.436 101 T N 1.398 115.870 114.554 -0.137 0.000 2.951 101 T HA 0.110 4.436 4.350 -0.040 0.000 0.268 101 T C 2.208 176.842 174.700 -0.110 0.000 1.073 101 T CA 0.942 62.977 62.100 -0.108 0.000 1.134 101 T CB -0.283 68.525 68.868 -0.100 0.000 0.884 101 T HN 0.395 nan 8.240 nan 0.000 0.479 102 A N 1.234 123.972 122.820 -0.136 0.000 1.874 102 A HA 0.103 4.399 4.320 -0.040 0.000 0.214 102 A C 2.199 179.722 177.584 -0.100 0.000 1.189 102 A CA 0.754 52.709 52.037 -0.137 0.000 0.615 102 A CB -0.635 18.234 19.000 -0.218 0.000 0.830 102 A HN 0.468 nan 8.150 nan 0.000 0.443 103 I N -0.495 120.016 120.570 -0.099 0.000 2.118 103 I HA -0.355 3.791 4.170 -0.040 0.000 0.241 103 I C 2.755 178.821 176.117 -0.085 0.000 1.070 103 I CA 2.050 63.279 61.300 -0.118 0.000 1.327 103 I CB -0.417 37.475 38.000 -0.180 0.000 1.034 103 I HN 0.397 nan 8.210 nan 0.000 0.405 104 Q N 0.660 120.413 119.800 -0.077 0.000 2.197 104 Q HA -0.202 4.114 4.340 -0.040 0.000 0.207 104 Q C 2.072 178.044 176.000 -0.046 0.000 0.984 104 Q CA 2.433 58.203 55.803 -0.055 0.000 0.869 104 Q CB -0.385 28.321 28.738 -0.053 0.000 0.906 104 Q HN 0.445 nan 8.270 nan 0.000 0.426 105 T N -0.703 113.818 114.554 -0.055 0.000 2.746 105 T HA -0.103 4.223 4.350 -0.040 0.000 0.267 105 T C 1.698 176.377 174.700 -0.035 0.000 1.039 105 T CA 1.347 63.419 62.100 -0.047 0.000 1.142 105 T CB -0.266 68.567 68.868 -0.059 0.000 0.866 105 T HN 0.118 nan 8.240 nan 0.000 0.444 106 V N 1.544 121.436 119.914 -0.037 0.000 2.358 106 V HA -0.140 3.956 4.120 -0.040 0.000 0.246 106 V C 2.840 178.927 176.094 -0.012 0.000 1.047 106 V CA 1.687 63.974 62.300 -0.021 0.000 1.035 106 V CB -1.119 30.692 31.823 -0.019 0.000 0.658 106 V HN 0.516 nan 8.190 nan 0.000 0.452 107 A N -0.159 122.651 122.820 -0.016 0.000 1.873 107 A HA -0.230 4.066 4.320 -0.040 0.000 0.215 107 A C 1.997 179.579 177.584 -0.004 0.000 1.186 107 A CA 1.900 53.933 52.037 -0.005 0.000 0.616 107 A CB -0.638 18.357 19.000 -0.008 0.000 0.823 107 A HN 0.520 nan 8.150 nan 0.000 0.442 108 D N -0.100 120.294 120.400 -0.011 0.000 2.123 108 D HA -0.105 4.511 4.640 -0.040 0.000 0.196 108 D C 2.071 178.367 176.300 -0.006 0.000 0.992 108 D CA 1.441 55.435 54.000 -0.010 0.000 0.833 108 D CB -0.802 39.988 40.800 -0.015 0.000 0.954 108 D HN 0.432 nan 8.370 nan 0.000 0.455 109 G N 0.750 109.545 108.800 -0.008 0.000 2.513 109 G HA2 -0.240 3.696 3.960 -0.040 0.000 0.219 109 G HA3 -0.240 3.696 3.960 -0.040 0.000 0.219 109 G C 1.702 176.604 174.900 0.002 0.000 1.160 109 G CA 0.703 45.801 45.100 -0.004 0.000 0.767 109 G HN 0.301 nan 8.290 nan 0.000 0.571 110 L N -0.378 120.849 121.223 0.006 0.000 2.307 110 L HA 0.200 4.516 4.340 -0.040 0.000 0.211 110 L C 2.551 179.429 176.870 0.012 0.000 1.099 110 L CA 0.831 55.678 54.840 0.012 0.000 0.816 110 L CB -0.158 41.912 42.059 0.019 0.000 0.952 110 L HN 0.085 nan 8.230 nan 0.000 0.455 111 K N 1.531 121.936 120.400 0.009 0.000 2.057 111 K HA -0.220 4.076 4.320 -0.040 0.000 0.207 111 K C 2.061 178.664 176.600 0.006 0.000 1.049 111 K CA 1.636 57.928 56.287 0.008 0.000 0.931 111 K CB -0.115 32.387 32.500 0.005 0.000 0.714 111 K HN 0.004 nan 8.250 nan 0.000 0.440 112 K N 0.487 120.889 120.400 0.003 0.000 2.097 112 K HA -0.119 4.177 4.320 -0.040 0.000 0.206 112 K C 2.211 178.814 176.600 0.005 0.000 1.049 112 K CA 1.608 57.897 56.287 0.002 0.000 0.933 112 K CB -0.142 32.357 32.500 -0.001 0.000 0.717 112 K HN 0.336 nan 8.250 nan 0.000 0.442 113 Q N 0.050 119.854 119.800 0.007 0.000 2.123 113 Q HA -0.137 4.179 4.340 -0.040 0.000 0.199 113 Q C 1.928 177.935 176.000 0.011 0.000 0.966 113 Q CA 1.352 57.161 55.803 0.009 0.000 0.845 113 Q CB 0.021 28.765 28.738 0.011 0.000 0.907 113 Q HN 0.456 nan 8.270 nan 0.000 0.439 114 E N 0.430 120.638 120.200 0.013 0.000 2.110 114 E HA -0.233 4.093 4.350 -0.040 0.000 0.193 114 E C 1.513 178.120 176.600 0.011 0.000 0.988 114 E CA 1.085 57.493 56.400 0.014 0.000 0.804 114 E CB 0.142 29.851 29.700 0.016 0.000 0.745 114 E HN 0.401 nan 8.360 nan 0.000 0.458 115 E N 0.357 120.562 120.200 0.008 0.000 2.058 115 E HA -0.156 4.169 4.350 -0.040 0.000 0.194 115 E C 0.775 177.378 176.600 0.006 0.000 0.997 115 E CA 0.986 57.390 56.400 0.006 0.000 0.801 115 E CB 0.061 29.764 29.700 0.004 0.000 0.746 115 E HN 0.274 nan 8.360 nan 0.000 0.450 116 E N -0.644 119.560 120.200 0.006 0.000 3.188 116 E HA 0.441 4.766 4.350 -0.040 0.000 0.262 116 E C 0.223 176.828 176.600 0.007 0.000 1.341 116 E CA 0.343 56.746 56.400 0.006 0.000 1.140 116 E CB 0.749 30.451 29.700 0.005 0.000 1.306 116 E HN 0.182 nan 8.360 nan 0.000 0.694 117 E N 0.000 120.204 120.200 0.006 0.000 2.725 117 E HA 0.000 4.326 4.350 -0.040 0.000 0.291 117 E CA 0.000 nan 56.400 nan 0.000 0.976 117 E CB 0.000 nan 29.700 nan 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440