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 43c9_1_D DATA FIRST_RESID 0 DATA SEQUENCE GQVQLVESGP GLVAPSQSLS ITcTVSGISL SRYNVHWVRQ SPGKGLEWLG DATA SEQUENCE MIWGGGSIEY NPALKSRLSI SKDNSKSQIF LKLQTDDSAM YYcVSYGYGG DATA SEQUENCE FSYWGQGTLV TVS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.883 174.900 -0.029 0.000 0.946 0 G CA 0.000 45.102 45.100 0.004 0.000 0.502 1 Q N 0.094 119.868 119.800 -0.043 0.000 2.425 1 Q HA 0.331 4.671 4.340 -0.000 0.000 0.204 1 Q C 0.206 176.123 176.000 -0.139 0.000 0.933 1 Q CA 0.275 56.034 55.803 -0.072 0.000 0.939 1 Q CB 0.690 29.395 28.738 -0.054 0.000 1.044 1 Q HN 0.210 nan 8.270 nan 0.000 0.513 2 V N 2.711 122.497 119.914 -0.213 0.000 2.383 2 V HA 0.244 4.364 4.120 -0.000 0.000 0.275 2 V C -0.317 175.576 176.094 -0.335 0.000 1.036 2 V CA -0.455 61.595 62.300 -0.416 0.000 0.889 2 V CB 1.256 32.531 31.823 -0.914 0.000 0.985 2 V HN 0.244 nan 8.190 nan 0.000 0.459 3 Q N 4.958 124.588 119.800 -0.283 0.000 2.331 3 Q HA 0.577 4.917 4.340 -0.000 0.000 0.272 3 Q C -1.252 174.635 176.000 -0.188 0.000 1.062 3 Q CA -0.506 55.188 55.803 -0.181 0.000 0.806 3 Q CB 3.163 31.835 28.738 -0.109 0.000 1.312 3 Q HN 0.611 nan 8.270 nan 0.000 0.431 4 L N 2.202 123.342 121.223 -0.138 0.000 2.295 4 L HA 0.545 4.884 4.340 -0.000 0.000 0.281 4 L C -0.666 176.166 176.870 -0.065 0.000 1.018 4 L CA -0.902 53.853 54.840 -0.141 0.000 0.841 4 L CB 1.542 43.507 42.059 -0.157 0.000 1.218 4 L HN 0.238 nan 8.230 nan 0.000 0.424 5 V N 2.635 122.515 119.914 -0.057 0.000 2.349 5 V HA 0.252 4.372 4.120 -0.000 0.000 0.284 5 V C -0.255 175.853 176.094 0.024 0.000 1.014 5 V CA -0.830 61.468 62.300 -0.004 0.000 0.826 5 V CB 1.594 33.414 31.823 -0.006 0.000 1.009 5 V HN 0.652 nan 8.190 nan 0.000 0.431 6 E N 2.248 122.491 120.200 0.072 0.000 2.289 6 E HA 0.465 4.815 4.350 -0.000 0.000 0.278 6 E C -0.016 176.643 176.600 0.097 0.000 1.032 6 E CA 0.097 56.577 56.400 0.134 0.000 0.854 6 E CB 1.312 31.142 29.700 0.218 0.000 1.046 6 E HN 0.584 nan 8.360 nan 0.000 0.409 7 S N 1.687 117.447 115.700 0.100 0.000 2.472 7 S HA 0.823 5.293 4.470 -0.000 0.000 0.303 7 S C -0.247 174.373 174.600 0.033 0.000 1.099 7 S CA -0.155 58.081 58.200 0.059 0.000 1.077 7 S CB 0.863 64.101 63.200 0.065 0.000 1.031 7 S HN 0.593 nan 8.310 nan 0.000 0.487 8 G N 2.695 111.493 108.800 -0.003 0.000 2.749 8 G HA2 0.609 4.569 3.960 -0.000 0.000 0.300 8 G HA3 0.609 4.569 3.960 -0.000 0.000 0.300 8 G C -2.262 172.606 174.900 -0.053 0.000 1.352 8 G CA -0.814 44.254 45.100 -0.053 0.000 0.789 8 G HN 0.538 nan 8.290 nan 0.000 0.509 9 P HA 0.223 nan 4.420 nan 0.000 0.238 9 P C 1.255 178.527 177.300 -0.048 0.000 1.183 9 P CA 1.514 64.576 63.100 -0.063 0.000 0.813 9 P CB 1.010 32.660 31.700 -0.083 0.000 0.944 10 G N 0.789 109.560 108.800 -0.049 0.000 2.742 10 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.255 10 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.255 10 G C -0.850 174.032 174.900 -0.031 0.000 1.322 10 G CA -0.114 44.968 45.100 -0.030 0.000 0.967 10 G HN 0.282 nan 8.290 nan 0.000 0.556 11 L N 0.617 121.825 121.223 -0.024 0.000 2.326 11 L HA 0.771 5.111 4.340 -0.000 0.000 0.278 11 L C 0.547 177.398 176.870 -0.031 0.000 1.092 11 L CA -0.346 54.481 54.840 -0.022 0.000 0.810 11 L CB 1.483 43.533 42.059 -0.014 0.000 1.153 11 L HN 0.863 nan 8.230 nan 0.000 0.439 12 V N 2.281 122.175 119.914 -0.033 0.000 2.808 12 V HA 0.819 4.938 4.120 -0.000 0.000 0.308 12 V C -0.345 175.729 176.094 -0.033 0.000 1.099 12 V CA -0.703 61.573 62.300 -0.041 0.000 0.920 12 V CB 1.997 33.782 31.823 -0.063 0.000 1.014 12 V HN 0.922 nan 8.190 nan 0.000 0.425 13 A N 9.189 131.990 122.820 -0.031 0.000 2.477 13 A HA 0.629 4.949 4.320 -0.000 0.000 0.246 13 A C -2.274 175.293 177.584 -0.028 0.000 1.078 13 A CA -0.859 51.163 52.037 -0.025 0.000 0.770 13 A CB -0.107 18.878 19.000 -0.024 0.000 1.011 13 A HN 0.714 nan 8.150 nan 0.000 0.494 14 P HA 0.141 nan 4.420 nan 0.000 0.271 14 P C 0.532 177.818 177.300 -0.024 0.000 1.244 14 P CA 0.622 63.709 63.100 -0.021 0.000 0.793 14 P CB 0.924 32.616 31.700 -0.014 0.000 0.984 15 S N -3.118 112.567 115.700 -0.025 0.000 1.929 15 S HA -0.160 4.309 4.470 -0.000 0.000 0.234 15 S C 0.773 175.352 174.600 -0.034 0.000 1.022 15 S CA 1.139 59.323 58.200 -0.027 0.000 1.520 15 S CB -1.481 61.706 63.200 -0.023 0.000 1.942 15 S HN 0.646 nan 8.310 nan 0.000 0.555 16 Q N 1.639 121.416 119.800 -0.038 0.000 2.443 16 Q HA 0.437 4.777 4.340 -0.000 0.000 0.232 16 Q C 0.397 176.362 176.000 -0.058 0.000 1.026 16 Q CA 0.497 56.272 55.803 -0.046 0.000 0.924 16 Q CB 0.770 29.480 28.738 -0.046 0.000 1.256 16 Q HN 0.730 nan 8.270 nan 0.000 0.519 17 S N 0.455 116.115 115.700 -0.067 0.000 2.451 17 S HA 0.469 4.939 4.470 -0.000 0.000 0.301 17 S C -0.338 174.198 174.600 -0.107 0.000 1.116 17 S CA -0.942 57.208 58.200 -0.083 0.000 1.093 17 S CB 1.051 64.204 63.200 -0.078 0.000 1.017 17 S HN 0.443 nan 8.310 nan 0.000 0.482 18 L N 3.061 124.201 121.223 -0.139 0.000 2.397 18 L HA 0.555 4.895 4.340 -0.000 0.000 0.271 18 L C -0.453 176.297 176.870 -0.200 0.000 1.148 18 L CA 0.768 55.491 54.840 -0.195 0.000 0.825 18 L CB 1.085 42.978 42.059 -0.276 0.000 1.117 18 L HN 0.859 nan 8.230 nan 0.000 0.456 19 S N 5.970 121.555 115.700 -0.192 0.000 2.776 19 S HA 0.617 5.086 4.470 -0.000 0.000 0.284 19 S C -0.535 173.971 174.600 -0.157 0.000 1.160 19 S CA -0.510 57.595 58.200 -0.159 0.000 1.051 19 S CB 0.716 63.855 63.200 -0.102 0.000 1.037 19 S HN 0.488 nan 8.310 nan 0.000 0.485 20 I N 1.835 122.278 120.570 -0.212 0.000 2.863 20 I HA 0.616 4.786 4.170 -0.000 0.000 0.311 20 I C -0.206 175.943 176.117 0.054 0.000 1.026 20 I CA -0.631 60.569 61.300 -0.168 0.000 1.077 20 I CB 2.323 40.081 38.000 -0.403 0.000 1.262 20 I HN 0.401 nan 8.210 nan 0.000 0.461 21 T N 2.336 117.005 114.554 0.191 0.000 2.937 21 T HA 0.170 4.519 4.350 -0.000 0.000 0.297 21 T C -1.136 173.718 174.700 0.256 0.000 0.991 21 T CA -0.314 61.955 62.100 0.282 0.000 0.990 21 T CB 1.282 70.302 68.868 0.254 0.000 0.991 21 T HN 0.637 nan 8.240 nan 0.000 0.440 22 c N 4.985 123.703 118.600 0.198 0.000 2.225 22 c HA 0.552 5.122 4.570 -0.000 0.000 0.328 22 c C 0.599 174.604 174.090 -0.141 0.000 1.187 22 c CA -0.260 56.048 56.329 -0.033 0.000 1.665 22 c CB -1.725 40.568 42.510 -0.361 0.000 2.253 22 c HN 0.917 nan 8.230 nan 0.000 0.497 23 T N 5.947 120.450 114.554 -0.085 0.000 2.727 23 T HA 0.391 4.741 4.350 -0.000 0.000 0.298 23 T C 0.037 174.663 174.700 -0.124 0.000 0.942 23 T CA -0.277 61.768 62.100 -0.092 0.000 0.997 23 T CB 0.733 69.578 68.868 -0.038 0.000 0.917 23 T HN 0.523 nan 8.240 nan 0.000 0.487 24 V N 3.677 123.498 119.914 -0.156 0.000 2.612 24 V HA 0.740 4.860 4.120 -0.000 0.000 0.301 24 V C 0.272 176.263 176.094 -0.172 0.000 1.046 24 V CA -0.735 61.451 62.300 -0.190 0.000 0.946 24 V CB 1.810 33.493 31.823 -0.233 0.000 1.003 24 V HN 1.065 nan 8.190 nan 0.000 0.459 25 S N 1.564 117.141 115.700 -0.206 0.000 2.549 25 S HA 0.759 5.229 4.470 -0.000 0.000 0.280 25 S C 0.488 174.942 174.600 -0.243 0.000 1.109 25 S CA 0.046 58.136 58.200 -0.182 0.000 0.905 25 S CB 1.815 64.933 63.200 -0.137 0.000 1.081 25 S HN 2.138 nan 8.310 nan 0.000 0.477 26 G N 1.135 109.822 108.800 -0.188 0.000 2.179 26 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 26 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 26 G C -0.034 174.740 174.900 -0.210 0.000 0.977 26 G CA 0.487 45.470 45.100 -0.194 0.000 0.641 26 G HN 1.840 nan 8.290 nan 0.000 0.533 27 I N -3.097 117.335 120.570 -0.231 0.000 3.006 27 I HA 0.827 4.997 4.170 -0.000 0.000 0.306 27 I C -0.287 175.780 176.117 -0.084 0.000 1.250 27 I CA -0.987 60.202 61.300 -0.185 0.000 0.996 27 I CB 1.965 39.655 38.000 -0.516 0.000 1.261 27 I HN 0.114 nan 8.210 nan 0.000 0.442 28 S N 2.576 118.311 115.700 0.059 0.000 2.499 28 S HA 0.495 4.965 4.470 -0.000 0.000 0.279 28 S C 0.767 175.441 174.600 0.123 0.000 1.219 28 S CA -0.758 57.489 58.200 0.078 0.000 1.062 28 S CB 0.858 64.120 63.200 0.105 0.000 0.978 28 S HN 0.683 nan 8.310 nan 0.000 0.489 29 L N 4.036 125.293 121.223 0.056 0.000 2.465 29 L HA -0.017 4.323 4.340 -0.000 0.000 0.224 29 L C 2.188 179.121 176.870 0.106 0.000 1.145 29 L CA 0.502 55.379 54.840 0.062 0.000 0.834 29 L CB -0.463 41.594 42.059 -0.002 0.000 0.944 29 L HN 0.620 nan 8.230 nan 0.000 0.451 30 S N -0.135 115.628 115.700 0.105 0.000 2.414 30 S HA -0.053 4.416 4.470 -0.000 0.000 0.227 30 S C 1.889 176.557 174.600 0.113 0.000 1.022 30 S CA 0.812 59.072 58.200 0.100 0.000 0.958 30 S CB -0.063 63.184 63.200 0.079 0.000 0.797 30 S HN 0.435 nan 8.310 nan 0.000 0.493 31 R N -0.598 119.983 120.500 0.136 0.000 2.317 31 R HA 0.255 4.594 4.340 -0.000 0.000 0.208 31 R C -0.660 175.600 176.300 -0.067 0.000 0.914 31 R CA 0.282 56.416 56.100 0.058 0.000 1.060 31 R CB 0.214 30.549 30.300 0.059 0.000 1.015 31 R HN 0.347 nan 8.270 nan 0.000 0.498 32 Y N -0.182 120.143 120.300 0.041 0.000 2.499 32 Y HA 0.317 4.867 4.550 -0.000 0.000 0.347 32 Y C -0.252 175.641 175.900 -0.011 0.000 0.987 32 Y CA -1.324 56.777 58.100 0.001 0.000 1.044 32 Y CB 1.543 39.979 38.460 -0.040 0.000 1.245 32 Y HN -0.162 nan 8.280 nan 0.000 0.461 33 N N 1.564 120.347 118.700 0.138 0.000 2.419 33 N HA 0.419 5.158 4.740 -0.000 0.000 0.277 33 N C -1.350 174.196 175.510 0.060 0.000 1.006 33 N CA -0.394 52.675 53.050 0.030 0.000 0.923 33 N CB 1.959 40.393 38.487 -0.089 0.000 1.140 33 N HN 0.243 nan 8.380 nan 0.000 0.488 34 V N 3.088 122.985 119.914 -0.029 0.000 2.370 34 V HA 0.297 4.417 4.120 -0.000 0.000 0.283 34 V C 0.120 176.163 176.094 -0.085 0.000 1.023 34 V CA -0.667 61.552 62.300 -0.135 0.000 0.857 34 V CB 0.682 32.316 31.823 -0.315 0.000 0.985 34 V HN 0.587 nan 8.190 nan 0.000 0.443 35 H N 2.468 121.330 119.070 -0.346 0.000 2.499 35 H HA 0.359 4.915 4.556 -0.001 0.000 0.340 35 H C -1.319 173.755 175.328 -0.425 0.000 1.148 35 H CA -0.653 55.245 56.048 -0.251 0.000 1.215 35 H CB 1.942 31.723 29.762 0.031 0.000 1.529 35 H HN 0.591 nan 8.280 nan 0.000 0.510 36 W N 2.332 123.521 121.300 -0.184 0.000 2.429 36 W HA 0.447 5.107 4.660 -0.001 0.000 0.314 36 W C -0.752 175.630 176.519 -0.229 0.000 1.062 36 W CA -0.378 56.865 57.345 -0.170 0.000 1.211 36 W CB 1.434 30.809 29.460 -0.142 0.000 1.305 36 W HN 0.176 nan 8.180 nan 0.000 0.476 37 V N 3.986 124.003 119.914 0.173 0.000 3.078 37 V HA 0.630 4.750 4.120 -0.000 0.000 0.311 37 V C -0.459 175.715 176.094 0.133 0.000 1.138 37 V CA -1.280 61.085 62.300 0.108 0.000 1.007 37 V CB 2.451 34.309 31.823 0.059 0.000 1.045 37 V HN 0.584 nan 8.190 nan 0.000 0.432 38 R N 2.367 122.889 120.500 0.038 0.000 2.774 38 R HA 0.822 5.162 4.340 -0.000 0.000 0.272 38 R C -1.482 174.847 176.300 0.048 0.000 1.000 38 R CA -0.808 55.195 56.100 -0.160 0.000 0.906 38 R CB 2.459 32.320 30.300 -0.732 0.000 1.227 38 R HN 0.690 nan 8.270 nan 0.000 0.468 39 Q N 1.648 121.476 119.800 0.045 0.000 2.309 39 Q HA 0.466 4.805 4.340 -0.000 0.000 0.273 39 Q C -1.870 174.160 176.000 0.049 0.000 1.040 39 Q CA -0.599 55.276 55.803 0.120 0.000 0.834 39 Q CB 2.474 31.382 28.738 0.284 0.000 1.345 39 Q HN 0.943 nan 8.270 nan 0.000 0.414 40 S N 1.776 117.504 115.700 0.046 0.000 2.579 40 S HA 0.554 5.024 4.470 -0.000 0.000 0.272 40 S C -2.540 172.083 174.600 0.039 0.000 1.141 40 S CA -1.050 57.170 58.200 0.034 0.000 0.843 40 S CB 1.726 64.937 63.200 0.019 0.000 1.122 40 S HN 0.533 nan 8.310 nan 0.000 0.468 41 P HA 0.101 nan 4.420 nan 0.000 0.216 41 P C 1.714 179.031 177.300 0.028 0.000 1.153 41 P CA 1.556 64.674 63.100 0.030 0.000 0.844 41 P CB -0.338 31.377 31.700 0.025 0.000 0.787 42 G N 0.259 109.075 108.800 0.026 0.000 2.402 42 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.216 42 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.216 42 G C 1.375 176.293 174.900 0.029 0.000 1.162 42 G CA 0.623 45.738 45.100 0.025 0.000 0.777 42 G HN 0.279 nan 8.290 nan 0.000 0.539 43 K N 0.273 120.692 120.400 0.031 0.000 2.393 43 K HA 0.310 4.630 4.320 -0.000 0.000 0.193 43 K C 1.452 178.080 176.600 0.047 0.000 1.026 43 K CA 0.291 56.599 56.287 0.036 0.000 1.064 43 K CB 0.412 32.931 32.500 0.031 0.000 0.833 43 K HN 0.414 nan 8.250 nan 0.000 0.521 44 G N 1.924 110.754 108.800 0.049 0.000 2.601 44 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 44 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 44 G C -0.576 174.375 174.900 0.085 0.000 1.294 44 G CA -0.676 44.462 45.100 0.062 0.000 0.912 44 G HN 0.137 nan 8.290 nan 0.000 0.574 45 L N 0.889 122.178 121.223 0.110 0.000 2.312 45 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 45 L C 0.486 177.451 176.870 0.158 0.000 1.070 45 L CA -0.171 54.765 54.840 0.160 0.000 0.805 45 L CB 1.293 43.473 42.059 0.201 0.000 1.174 45 L HN 0.630 nan 8.230 nan 0.000 0.434 46 E N 2.094 122.390 120.200 0.160 0.000 2.256 46 E HA 0.142 4.492 4.350 -0.000 0.000 0.268 46 E C -1.706 175.021 176.600 0.212 0.000 0.877 46 E CA -0.730 55.769 56.400 0.166 0.000 0.757 46 E CB 2.045 31.802 29.700 0.095 0.000 1.183 46 E HN 0.400 nan 8.360 nan 0.000 0.418 47 W N 5.241 126.598 121.300 0.094 0.000 2.311 47 W HA 0.215 4.875 4.660 -0.000 0.000 0.310 47 W C -0.221 176.365 176.519 0.112 0.000 1.274 47 W CA -0.075 57.334 57.345 0.106 0.000 1.215 47 W CB 0.447 29.966 29.460 0.098 0.000 1.227 47 W HN 0.634 nan 8.180 nan 0.000 0.523 48 L N 5.144 126.089 121.223 -0.464 0.000 2.269 48 L HA 0.492 4.832 4.340 -0.000 0.000 0.200 48 L C 1.354 177.781 176.870 -0.737 0.000 1.069 48 L CA 0.723 55.341 54.840 -0.370 0.000 0.804 48 L CB -0.689 41.294 42.059 -0.126 0.000 0.987 48 L HN 0.621 nan 8.230 nan 0.000 0.468 49 G N -0.394 107.610 108.800 -1.326 0.000 2.341 49 G HA2 0.502 4.462 3.960 -0.000 0.000 0.299 49 G HA3 0.502 4.462 3.960 -0.000 0.000 0.299 49 G C -1.582 172.809 174.900 -0.849 0.000 1.274 49 G CA -0.156 44.168 45.100 -1.293 0.000 0.853 49 G HN 0.006 nan 8.290 nan 0.000 0.493 50 M N -1.486 117.884 119.600 -0.384 0.000 2.833 50 M HA 0.824 5.303 4.480 -0.000 0.000 0.270 50 M C -2.150 174.013 176.300 -0.228 0.000 1.209 50 M CA -0.977 54.141 55.300 -0.304 0.000 0.826 50 M CB 2.367 34.666 32.600 -0.502 0.000 1.657 50 M HN 0.951 nan 8.290 nan 0.000 0.492 51 I N 2.214 122.650 120.570 -0.224 0.000 2.540 51 I HA 0.468 4.638 4.170 -0.000 0.000 0.280 51 I C -1.551 174.541 176.117 -0.041 0.000 1.083 51 I CA -0.100 61.156 61.300 -0.074 0.000 1.080 51 I CB 0.955 38.946 38.000 -0.015 0.000 1.205 51 I HN 0.857 nan 8.210 nan 0.000 0.459 52 W N 4.979 126.278 121.300 -0.002 0.000 2.226 52 W HA 0.236 4.896 4.660 -0.001 0.000 0.352 52 W C 1.755 178.293 176.519 0.031 0.000 1.277 52 W CA 0.941 58.301 57.345 0.025 0.000 1.305 52 W CB 0.077 29.549 29.460 0.020 0.000 1.193 52 W HN 0.637 nan 8.180 nan 0.000 0.596 53 G N 1.056 110.021 108.800 0.274 0.000 2.505 53 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 53 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 53 G C 1.129 176.121 174.900 0.153 0.000 1.145 53 G CA 0.841 46.047 45.100 0.177 0.000 0.761 53 G HN 0.784 nan 8.290 nan 0.000 0.571 54 G N -0.559 108.345 108.800 0.173 0.000 3.717 54 G HA2 0.457 4.416 3.960 -0.000 0.000 0.258 54 G HA3 0.457 4.416 3.960 -0.000 0.000 0.258 54 G C 1.237 176.206 174.900 0.115 0.000 1.088 54 G CA 0.293 45.462 45.100 0.114 0.000 1.737 54 G HN 1.191 nan 8.290 nan 0.000 0.648 55 G N 0.314 109.191 108.800 0.127 0.000 2.300 55 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 55 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 55 G C 1.036 176.016 174.900 0.134 0.000 0.980 55 G CA 0.902 46.072 45.100 0.117 0.000 0.635 55 G HN 1.276 nan 8.290 nan 0.000 0.552 56 S N 0.451 116.253 115.700 0.169 0.000 2.509 56 S HA 0.470 4.939 4.470 -0.000 0.000 0.287 56 S C 0.487 175.269 174.600 0.304 0.000 1.248 56 S CA -0.346 57.957 58.200 0.173 0.000 1.089 56 S CB -0.146 63.053 63.200 -0.003 0.000 0.900 56 S HN 0.410 nan 8.310 nan 0.000 0.496 57 I N 4.711 125.363 120.570 0.138 0.000 2.377 57 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 57 I C 0.246 176.321 176.117 -0.069 0.000 0.987 57 I CA -0.439 60.856 61.300 -0.008 0.000 1.185 57 I CB 1.715 39.622 38.000 -0.154 0.000 1.341 57 I HN 0.583 nan 8.210 nan 0.000 0.455 58 E N 4.585 124.725 120.200 -0.100 0.000 2.256 58 E HA 0.547 4.897 4.350 -0.000 0.000 0.267 58 E C -1.677 174.808 176.600 -0.192 0.000 0.892 58 E CA -0.717 55.698 56.400 0.025 0.000 0.775 58 E CB 2.387 32.289 29.700 0.335 0.000 1.207 58 E HN 0.327 nan 8.360 nan 0.000 0.420 59 Y N 0.533 120.942 120.300 0.182 0.000 2.562 59 Y HA 0.237 4.786 4.550 -0.000 0.000 0.343 59 Y C 0.293 176.294 175.900 0.168 0.000 1.025 59 Y CA -1.166 56.968 58.100 0.057 0.000 1.082 59 Y CB 1.218 39.707 38.460 0.049 0.000 1.264 59 Y HN 0.392 nan 8.280 nan 0.000 0.478 60 N N 4.337 123.186 118.700 0.248 0.000 2.405 60 N HA 0.081 4.821 4.740 -0.000 0.000 0.260 60 N C -1.876 173.771 175.510 0.229 0.000 1.152 60 N CA -1.720 51.513 53.050 0.305 0.000 0.948 60 N CB 1.065 39.670 38.487 0.197 0.000 1.111 60 N HN 0.325 nan 8.380 nan 0.000 0.485 61 P HA -0.292 nan 4.420 nan 0.000 0.218 61 P C 0.961 178.321 177.300 0.100 0.000 1.165 61 P CA 2.136 65.326 63.100 0.151 0.000 0.922 61 P CB -0.021 31.761 31.700 0.136 0.000 0.794 62 A N -0.368 122.511 122.820 0.099 0.000 1.917 62 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 62 A C 2.308 179.918 177.584 0.044 0.000 1.182 62 A CA 2.262 54.340 52.037 0.067 0.000 0.633 62 A CB -1.571 17.473 19.000 0.072 0.000 0.819 62 A HN 0.261 nan 8.150 nan 0.000 0.448 63 L N -1.438 119.813 121.223 0.046 0.000 2.640 63 L HA 0.172 4.511 4.340 -0.000 0.000 0.230 63 L C 1.933 178.779 176.870 -0.041 0.000 1.123 63 L CA 0.550 55.395 54.840 0.008 0.000 0.900 63 L CB -0.130 41.938 42.059 0.015 0.000 1.146 63 L HN 0.364 nan 8.230 nan 0.000 0.484 64 K N 1.255 121.638 120.400 -0.030 0.000 2.228 64 K HA -0.239 4.081 4.320 -0.000 0.000 0.205 64 K C 2.164 178.629 176.600 -0.226 0.000 1.045 64 K CA 1.873 58.074 56.287 -0.144 0.000 0.931 64 K CB 0.003 32.492 32.500 -0.017 0.000 0.727 64 K HN 0.464 nan 8.250 nan 0.000 0.458 65 S N 0.094 115.723 115.700 -0.119 0.000 2.423 65 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 65 S C 1.606 176.136 174.600 -0.117 0.000 1.014 65 S CA 0.860 58.998 58.200 -0.103 0.000 0.965 65 S CB -0.140 63.027 63.200 -0.054 0.000 0.785 65 S HN 0.444 nan 8.310 nan 0.000 0.495 66 R N -0.091 120.337 120.500 -0.120 0.000 2.344 66 R HA 0.466 4.806 4.340 -0.000 0.000 0.209 66 R C 0.109 176.324 176.300 -0.142 0.000 0.886 66 R CA -0.153 55.883 56.100 -0.107 0.000 1.040 66 R CB 0.016 30.274 30.300 -0.071 0.000 1.114 66 R HN 0.278 nan 8.270 nan 0.000 0.547 67 L N 0.879 121.982 121.223 -0.200 0.000 2.418 67 L HA 0.305 4.644 4.340 -0.000 0.000 0.265 67 L C 0.093 176.775 176.870 -0.313 0.000 1.143 67 L CA -0.308 54.400 54.840 -0.219 0.000 0.809 67 L CB 1.524 43.477 42.059 -0.177 0.000 1.124 67 L HN 0.003 nan 8.230 nan 0.000 0.456 68 S N 3.010 118.657 115.700 -0.087 0.000 2.572 68 S HA 0.680 5.149 4.470 -0.000 0.000 0.274 68 S C -1.071 173.665 174.600 0.226 0.000 1.150 68 S CA -0.550 57.690 58.200 0.067 0.000 0.944 68 S CB 0.921 64.121 63.200 0.000 0.000 1.071 68 S HN 0.436 nan 8.310 nan 0.000 0.479 69 I N 3.620 124.433 120.570 0.406 0.000 2.582 69 I HA 0.628 4.798 4.170 -0.000 0.000 0.292 69 I C -0.214 176.062 176.117 0.265 0.000 1.066 69 I CA -0.478 61.005 61.300 0.304 0.000 1.053 69 I CB 2.429 40.575 38.000 0.243 0.000 1.241 69 I HN 0.794 nan 8.210 nan 0.000 0.421 70 S N 4.790 120.684 115.700 0.324 0.000 2.672 70 S HA 0.793 5.262 4.470 -0.000 0.000 0.271 70 S C -1.258 173.567 174.600 0.376 0.000 1.171 70 S CA -0.869 57.520 58.200 0.315 0.000 0.817 70 S CB 2.770 66.146 63.200 0.293 0.000 1.150 70 S HN 0.769 nan 8.310 nan 0.000 0.478 71 K N -0.398 120.195 120.400 0.321 0.000 2.579 71 K HA 0.631 4.950 4.320 -0.000 0.000 0.284 71 K C -2.465 174.275 176.600 0.233 0.000 0.990 71 K CA -0.697 55.689 56.287 0.165 0.000 0.880 71 K CB 1.845 34.352 32.500 0.011 0.000 1.488 71 K HN 0.528 nan 8.250 nan 0.000 0.425 72 D N 0.914 121.400 120.400 0.145 0.000 2.421 72 D HA 0.270 4.909 4.640 -0.000 0.000 0.254 72 D C -0.279 176.056 176.300 0.060 0.000 1.238 72 D CA -0.443 53.653 54.000 0.160 0.000 0.919 72 D CB 1.219 42.179 40.800 0.267 0.000 1.152 72 D HN 0.607 nan 8.370 nan 0.000 0.552 73 N N 1.131 119.862 118.700 0.052 0.000 2.120 73 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 73 N C 1.688 177.212 175.510 0.024 0.000 1.024 73 N CA 1.357 54.425 53.050 0.029 0.000 0.852 73 N CB 0.029 38.539 38.487 0.038 0.000 1.003 73 N HN 0.509 nan 8.380 nan 0.000 0.424 74 S N 0.404 116.126 115.700 0.037 0.000 2.419 74 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 74 S C 1.510 176.124 174.600 0.024 0.000 1.019 74 S CA 0.983 59.201 58.200 0.030 0.000 0.982 74 S CB -0.065 63.157 63.200 0.036 0.000 0.789 74 S HN 0.295 nan 8.310 nan 0.000 0.490 75 K N 0.407 120.825 120.400 0.031 0.000 2.374 75 K HA 0.308 4.628 4.320 -0.000 0.000 0.202 75 K C -0.149 176.443 176.600 -0.014 0.000 1.040 75 K CA 0.215 56.516 56.287 0.023 0.000 1.085 75 K CB 0.436 32.974 32.500 0.063 0.000 0.873 75 K HN 0.223 nan 8.250 nan 0.000 0.539 76 S N 2.111 117.792 115.700 -0.032 0.000 3.631 76 S HA -0.170 4.299 4.470 -0.000 0.000 0.366 76 S C -0.633 173.886 174.600 -0.136 0.000 0.993 76 S CA 0.790 58.943 58.200 -0.079 0.000 1.167 76 S CB -1.028 62.123 63.200 -0.081 0.000 0.909 76 S HN 0.412 nan 8.310 nan 0.000 0.478 77 Q N -0.557 119.132 119.800 -0.185 0.000 2.356 77 Q HA 0.714 5.054 4.340 -0.000 0.000 0.270 77 Q C -0.782 174.821 176.000 -0.663 0.000 1.058 77 Q CA -0.821 54.756 55.803 -0.375 0.000 0.802 77 Q CB 1.575 30.111 28.738 -0.337 0.000 1.303 77 Q HN 0.338 nan 8.270 nan 0.000 0.444 78 I N 1.679 121.861 120.570 -0.647 0.000 2.493 78 I HA 0.466 4.636 4.170 -0.000 0.000 0.298 78 I C -0.841 175.038 176.117 -0.397 0.000 0.998 78 I CA -0.272 60.728 61.300 -0.500 0.000 1.137 78 I CB 0.908 38.698 38.000 -0.350 0.000 1.310 78 I HN 0.412 nan 8.210 nan 0.000 0.445 79 F N 5.308 125.498 119.950 0.400 0.000 2.575 79 F HA 0.820 5.347 4.527 -0.000 0.000 0.330 79 F C -0.426 175.486 175.800 0.186 0.000 1.056 79 F CA -1.009 57.177 58.000 0.310 0.000 0.964 79 F CB 1.650 40.726 39.000 0.128 0.000 1.258 79 F HN 0.223 nan 8.300 nan 0.000 0.484 80 L N 1.824 123.019 121.223 -0.047 0.000 2.472 80 L HA 0.601 4.941 4.340 -0.000 0.000 0.260 80 L C -1.477 175.224 176.870 -0.282 0.000 0.963 80 L CA -0.331 54.238 54.840 -0.451 0.000 0.829 80 L CB 2.047 43.271 42.059 -1.392 0.000 1.348 80 L HN 0.658 nan 8.230 nan 0.000 0.408 81 K N 4.935 125.216 120.400 -0.197 0.000 2.502 81 K HA 0.833 5.153 4.320 -0.000 0.000 0.257 81 K C -2.115 174.396 176.600 -0.149 0.000 0.938 81 K CA -0.612 55.580 56.287 -0.159 0.000 0.819 81 K CB 1.850 34.291 32.500 -0.098 0.000 1.333 81 K HN 0.734 nan 8.250 nan 0.000 0.434 82 L N 1.610 122.812 121.223 -0.035 0.000 2.724 82 L HA 0.304 4.644 4.340 -0.000 0.000 0.258 82 L C -1.230 175.631 176.870 -0.015 0.000 0.967 82 L CA -0.921 53.903 54.840 -0.027 0.000 0.891 82 L CB 2.175 44.212 42.059 -0.038 0.000 1.456 82 L HN 0.605 nan 8.230 nan 0.000 0.416 83 Q N -0.665 119.133 119.800 -0.004 0.000 2.587 83 Q HA 0.447 4.786 4.340 -0.000 0.000 0.293 83 Q C 0.491 176.496 176.000 0.009 0.000 1.083 83 Q CA 0.095 55.899 55.803 0.001 0.000 0.792 83 Q CB 2.026 30.766 28.738 0.003 0.000 1.484 83 Q HN 0.710 nan 8.270 nan 0.000 0.446 84 T N -2.250 112.309 114.554 0.009 0.000 3.007 84 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 84 T C 0.723 175.437 174.700 0.022 0.000 1.107 84 T CA 1.431 63.539 62.100 0.014 0.000 1.118 84 T CB -0.227 68.647 68.868 0.010 0.000 0.889 84 T HN 0.698 nan 8.240 nan 0.000 0.506 85 D N 0.827 121.241 120.400 0.024 0.000 2.355 85 D HA -0.061 4.579 4.640 -0.000 0.000 0.218 85 D C 0.807 177.131 176.300 0.041 0.000 1.004 85 D CA 0.236 54.253 54.000 0.028 0.000 0.880 85 D CB -0.254 40.561 40.800 0.024 0.000 0.911 85 D HN 0.238 nan 8.370 nan 0.000 0.528 86 D N 0.717 121.148 120.400 0.052 0.000 2.347 86 D HA 0.002 4.642 4.640 -0.000 0.000 0.213 86 D C 0.222 176.608 176.300 0.143 0.000 0.985 86 D CA 0.268 54.324 54.000 0.093 0.000 0.879 86 D CB 0.162 41.010 40.800 0.081 0.000 0.919 86 D HN 0.015 nan 8.370 nan 0.000 0.526 87 S N 0.365 116.122 115.700 0.096 0.000 2.537 87 S HA 0.440 4.910 4.470 -0.000 0.000 0.286 87 S C 0.300 174.965 174.600 0.107 0.000 1.299 87 S CA -0.087 58.179 58.200 0.110 0.000 1.067 87 S CB 1.045 64.280 63.200 0.059 0.000 0.864 87 S HN 0.347 nan 8.310 nan 0.000 0.494 88 A N 2.694 125.606 122.820 0.153 0.000 2.490 88 A HA 0.604 4.924 4.320 -0.000 0.000 0.292 88 A C -1.274 176.349 177.584 0.066 0.000 1.047 88 A CA -0.889 51.166 52.037 0.031 0.000 0.632 88 A CB 0.611 19.522 19.000 -0.148 0.000 1.323 88 A HN 0.659 nan 8.150 nan 0.000 0.448 89 M N 1.297 120.860 119.600 -0.061 0.000 2.084 89 M HA 0.634 5.113 4.480 -0.000 0.000 0.351 89 M C -1.776 174.366 176.300 -0.262 0.000 1.240 89 M CA -0.008 55.211 55.300 -0.135 0.000 1.083 89 M CB -0.293 32.157 32.600 -0.250 0.000 1.593 89 M HN 0.472 nan 8.290 nan 0.000 0.463 90 Y N 4.889 125.072 120.300 -0.194 0.000 2.308 90 Y HA 0.494 5.044 4.550 -0.000 0.000 0.329 90 Y C -1.054 174.830 175.900 -0.027 0.000 1.111 90 Y CA 0.144 58.218 58.100 -0.043 0.000 1.179 90 Y CB 0.747 39.202 38.460 -0.008 0.000 1.201 90 Y HN 0.560 nan 8.280 nan 0.000 0.483 91 Y N 0.868 121.360 120.300 0.319 0.000 2.512 91 Y HA 0.555 5.105 4.550 -0.000 0.000 0.348 91 Y C -0.395 175.496 175.900 -0.014 0.000 0.990 91 Y CA -1.657 56.542 58.100 0.166 0.000 1.033 91 Y CB 1.541 40.048 38.460 0.078 0.000 1.259 91 Y HN 0.689 nan 8.280 nan 0.000 0.461 92 c N 0.778 119.285 118.600 -0.155 0.000 2.382 92 c HA 0.983 5.553 4.570 -0.000 0.000 0.327 92 c C -0.640 173.078 174.090 -0.621 0.000 1.250 92 c CA -1.116 54.816 56.329 -0.663 0.000 1.707 92 c CB 0.213 42.098 42.510 -1.041 0.000 2.272 92 c HN 0.550 nan 8.230 nan 0.000 0.506 93 V N 3.293 122.782 119.914 -0.708 0.000 2.638 93 V HA 0.739 4.859 4.120 -0.000 0.000 0.306 93 V C 0.111 175.792 176.094 -0.689 0.000 1.052 93 V CA -0.125 61.675 62.300 -0.832 0.000 0.885 93 V CB 1.826 32.940 31.823 -1.182 0.000 0.999 93 V HN 1.144 nan 8.190 nan 0.000 0.424 94 S N 3.516 118.834 115.700 -0.637 0.000 2.532 94 S HA 0.880 5.350 4.470 -0.000 0.000 0.301 94 S C -1.400 172.846 174.600 -0.589 0.000 1.083 94 S CA -0.694 57.243 58.200 -0.437 0.000 1.025 94 S CB 1.579 64.614 63.200 -0.274 0.000 1.056 94 S HN 0.509 nan 8.310 nan 0.000 0.494 95 Y N -0.008 120.189 120.300 -0.172 0.000 2.457 95 Y HA 0.773 5.322 4.550 -0.000 0.000 0.343 95 Y C 0.606 176.255 175.900 -0.418 0.000 0.994 95 Y CA -0.317 57.492 58.100 -0.485 0.000 1.031 95 Y CB 2.598 40.642 38.460 -0.693 0.000 1.246 95 Y HN 1.286 nan 8.280 nan 0.000 0.449 96 G N 0.865 109.246 108.800 -0.699 0.000 2.356 96 G HA2 0.411 4.370 3.960 -0.000 0.000 0.294 96 G HA3 0.411 4.370 3.960 -0.000 0.000 0.294 96 G C -2.424 172.019 174.900 -0.761 0.000 1.423 96 G CA -0.921 43.583 45.100 -0.993 0.000 0.806 96 G HN 0.334 nan 8.290 nan 0.000 0.527 97 Y N -0.394 119.705 120.300 -0.335 0.000 2.453 97 Y HA 0.661 5.211 4.550 -0.001 0.000 0.326 97 Y C 1.342 177.203 175.900 -0.065 0.000 1.186 97 Y CA 1.056 59.134 58.100 -0.037 0.000 1.200 97 Y CB 2.167 40.656 38.460 0.048 0.000 1.247 97 Y HN 1.471 nan 8.280 nan 0.000 0.482 98 G N 0.277 109.230 108.800 0.254 0.000 2.981 98 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.198 98 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.198 98 G C 1.201 176.247 174.900 0.243 0.000 1.806 98 G CA 0.101 45.325 45.100 0.206 0.000 1.374 98 G HN 1.118 nan 8.290 nan 0.000 0.555 99 G N 0.274 109.290 108.800 0.360 0.000 2.771 99 G HA2 0.084 4.044 3.960 -0.000 0.000 0.214 99 G HA3 0.084 4.044 3.960 -0.000 0.000 0.214 99 G C 1.568 176.631 174.900 0.271 0.000 1.331 99 G CA 2.261 47.578 45.100 0.361 0.000 0.812 99 G HN 0.920 nan 8.290 nan 0.000 0.628 100 F N 1.524 121.352 119.950 -0.204 0.000 2.559 100 F HA 0.345 4.872 4.527 -0.000 0.000 0.286 100 F C 1.017 176.714 175.800 -0.172 0.000 1.108 100 F CA 0.509 58.406 58.000 -0.172 0.000 1.436 100 F CB 0.376 39.287 39.000 -0.148 0.000 1.130 100 F HN 0.325 nan 8.300 nan 0.000 0.584 101 S N -1.339 114.096 115.700 -0.442 0.000 2.579 101 S HA 0.605 5.075 4.470 -0.000 0.000 0.272 101 S C -1.730 172.358 174.600 -0.853 0.000 1.141 101 S CA -0.534 57.269 58.200 -0.661 0.000 0.843 101 S CB 1.778 64.575 63.200 -0.673 0.000 1.122 101 S HN 0.044 nan 8.310 nan 0.000 0.468 102 Y N 0.468 120.565 120.300 -0.338 0.000 2.346 102 Y HA 0.558 5.108 4.550 -0.000 0.000 0.332 102 Y C -0.874 174.882 175.900 -0.241 0.000 0.985 102 Y CA -0.756 57.204 58.100 -0.232 0.000 1.112 102 Y CB 1.370 39.669 38.460 -0.269 0.000 1.170 102 Y HN 0.815 nan 8.280 nan 0.000 0.447 103 W N 4.596 125.782 121.300 -0.189 0.000 2.376 103 W HA 0.595 5.255 4.660 -0.001 0.000 0.312 103 W C 0.243 176.684 176.519 -0.129 0.000 1.060 103 W CA -1.085 56.120 57.345 -0.234 0.000 1.221 103 W CB 1.620 30.911 29.460 -0.282 0.000 1.281 103 W HN 0.737 nan 8.180 nan 0.000 0.456 104 G N 3.392 112.247 108.800 0.091 0.000 2.794 104 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.249 104 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.249 104 G C 0.575 175.710 174.900 0.392 0.000 1.236 104 G CA -0.077 45.137 45.100 0.190 0.000 0.880 104 G HN 0.702 nan 8.290 nan 0.000 0.586 105 Q N -0.049 119.920 119.800 0.282 0.000 2.137 105 Q HA 0.287 4.626 4.340 -0.000 0.000 0.198 105 Q C 1.279 177.492 176.000 0.355 0.000 0.960 105 Q CA 0.652 56.616 55.803 0.268 0.000 0.847 105 Q CB 0.020 28.843 28.738 0.141 0.000 0.915 105 Q HN 1.143 nan 8.270 nan 0.000 0.448 106 G N 0.369 109.340 108.800 0.286 0.000 2.587 106 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 106 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 106 G C -0.963 173.936 174.900 -0.001 0.000 1.236 106 G CA -0.340 44.744 45.100 -0.027 0.000 0.820 106 G HN 0.055 nan 8.290 nan 0.000 0.645 107 T N 0.198 114.731 114.554 -0.034 0.000 3.011 107 T HA 0.536 4.886 4.350 -0.000 0.000 0.303 107 T C -0.604 174.105 174.700 0.016 0.000 0.997 107 T CA -0.426 61.684 62.100 0.015 0.000 1.007 107 T CB 1.086 69.983 68.868 0.048 0.000 1.017 107 T HN 1.466 nan 8.240 nan 0.000 0.443 108 L N 6.471 127.697 121.223 0.007 0.000 2.319 108 L HA 0.660 5.000 4.340 -0.000 0.000 0.280 108 L C -0.733 176.152 176.870 0.025 0.000 1.099 108 L CA 0.056 54.911 54.840 0.025 0.000 0.828 108 L CB 0.978 43.044 42.059 0.011 0.000 1.150 108 L HN 0.488 nan 8.230 nan 0.000 0.442 109 V N 4.495 124.450 119.914 0.067 0.000 2.357 109 V HA 0.424 4.544 4.120 -0.000 0.000 0.284 109 V C -0.083 176.035 176.094 0.039 0.000 1.018 109 V CA -0.464 61.840 62.300 0.007 0.000 0.841 109 V CB 1.558 33.323 31.823 -0.098 0.000 0.991 109 V HN 0.843 nan 8.190 nan 0.000 0.437 110 T N 4.614 119.172 114.554 0.007 0.000 2.963 110 T HA 0.334 4.684 4.350 -0.000 0.000 0.343 110 T C -0.143 174.557 174.700 -0.000 0.000 1.146 110 T CA -0.317 61.791 62.100 0.012 0.000 1.016 110 T CB 1.006 69.878 68.868 0.007 0.000 1.046 110 T HN 0.303 nan 8.240 nan 0.000 0.496 111 V N 4.742 124.660 119.914 0.006 0.000 2.415 111 V HA 0.543 4.663 4.120 -0.000 0.000 0.267 111 V C 0.461 176.554 176.094 -0.001 0.000 1.042 111 V CA -0.046 62.252 62.300 -0.004 0.000 1.000 111 V CB -0.313 31.511 31.823 0.003 0.000 1.015 111 V HN 1.098 nan 8.190 nan 0.000 0.478 112 S N 0.000 115.696 115.700 -0.007 0.000 2.498 112 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 112 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 112 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517