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 1sz8_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSXRSWQ DFADYGcYcG KGGSGTPVDD LDRccQVHDN DATA SEQUENCE cYNEAENISG cRPYFKTYSY EcTQGTLTcK GDNNAcAASV cDcDRLAAIc DATA SEQUENCE FAGAPYNDAN YNIDLKARcN 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.487 175.510 -0.039 0.000 1.280 1 N CA 0.000 52.975 53.050 -0.124 0.000 0.885 1 N CB 0.000 38.433 38.487 -0.090 0.000 1.341 2 L N -0.748 120.446 121.223 -0.049 0.000 2.127 2 L HA -0.156 4.183 4.340 -0.001 0.000 0.211 2 L C 1.897 178.762 176.870 -0.009 0.000 1.089 2 L CA 1.668 56.509 54.840 0.002 0.000 0.757 2 L CB -0.535 41.448 42.059 -0.127 0.000 0.899 2 L HN 0.648 nan 8.230 nan 0.000 0.434 3 Y N 1.094 121.310 120.300 -0.140 0.000 2.181 3 Y HA -0.295 4.254 4.550 -0.001 0.000 0.288 3 Y C 2.668 178.480 175.900 -0.146 0.000 1.146 3 Y CA 1.729 59.722 58.100 -0.178 0.000 1.164 3 Y CB -0.228 38.152 38.460 -0.133 0.000 0.982 3 Y HN 0.196 nan 8.280 nan 0.000 0.515 4 Q N -1.206 118.510 119.800 -0.139 0.000 2.079 4 Q HA -0.162 4.177 4.340 -0.001 0.000 0.200 4 Q C 2.108 178.004 176.000 -0.172 0.000 0.974 4 Q CA 1.537 57.208 55.803 -0.219 0.000 0.840 4 Q CB -0.456 28.049 28.738 -0.387 0.000 0.898 4 Q HN 0.528 nan 8.270 nan 0.000 0.430 5 F N 2.271 122.099 119.950 -0.203 0.000 2.134 5 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 5 F C 2.180 177.847 175.800 -0.220 0.000 1.097 5 F CA 1.491 59.395 58.000 -0.159 0.000 1.264 5 F CB -0.266 38.709 39.000 -0.042 0.000 1.001 5 F HN -0.113 nan 8.300 nan 0.000 0.479 6 K N 0.331 120.500 120.400 -0.385 0.000 2.044 6 K HA -0.242 4.078 4.320 -0.001 0.000 0.210 6 K C 1.967 178.290 176.600 -0.462 0.000 1.049 6 K CA 1.851 57.772 56.287 -0.611 0.000 0.927 6 K CB -0.457 31.468 32.500 -0.959 0.000 0.713 6 K HN 0.332 nan 8.250 nan 0.000 0.443 7 N N 0.443 118.888 118.700 -0.426 0.000 2.166 7 N HA -0.133 4.607 4.740 -0.001 0.000 0.186 7 N C 1.952 177.397 175.510 -0.109 0.000 1.019 7 N CA 1.429 54.324 53.050 -0.258 0.000 0.856 7 N CB -0.105 38.245 38.487 -0.229 0.000 0.993 7 N HN 0.330 nan 8.380 nan 0.000 0.426 8 M N 0.647 120.180 119.600 -0.111 0.000 2.108 8 M HA -0.148 4.331 4.480 -0.001 0.000 0.261 8 M C 2.084 178.291 176.300 -0.154 0.000 1.066 8 M CA 1.427 56.684 55.300 -0.073 0.000 1.107 8 M CB -0.391 32.164 32.600 -0.074 0.000 1.356 8 M HN 0.091 nan 8.290 nan 0.000 0.406 9 I N -0.129 120.268 120.570 -0.288 0.000 2.226 9 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 9 I C 2.411 178.465 176.117 -0.106 0.000 1.100 9 I CA 1.353 62.489 61.300 -0.273 0.000 1.374 9 I CB -0.479 37.310 38.000 -0.351 0.000 1.057 9 I HN 0.381 nan 8.210 nan 0.000 0.413 10 Q N -0.593 119.164 119.800 -0.072 0.000 2.226 10 Q HA -0.240 4.100 4.340 -0.001 0.000 0.204 10 Q C 2.387 178.381 176.000 -0.010 0.000 0.975 10 Q CA 1.579 57.377 55.803 -0.008 0.000 0.866 10 Q CB -0.245 28.477 28.738 -0.028 0.000 0.915 10 Q HN 0.601 nan 8.270 nan 0.000 0.440 11 c N 0.069 118.654 118.600 -0.025 0.000 2.590 11 c HA 0.037 4.606 4.570 -0.001 0.000 0.272 11 c C 2.706 176.790 174.090 -0.010 0.000 1.338 11 c CA 1.170 57.495 56.329 -0.007 0.000 1.746 11 c CB -0.640 41.878 42.510 0.013 0.000 2.020 11 c HN 0.676 nan 8.230 nan 0.000 0.531 12 T N -2.585 111.950 114.554 -0.032 0.000 3.037 12 T HA 0.166 4.515 4.350 -0.001 0.000 0.252 12 T C 0.494 175.187 174.700 -0.012 0.000 1.073 12 T CA 0.597 62.679 62.100 -0.031 0.000 1.091 12 T CB -0.001 68.829 68.868 -0.063 0.000 0.935 12 T HN 0.166 nan 8.240 nan 0.000 0.488 13 V N 3.272 123.183 119.914 -0.005 0.000 2.468 13 V HA 0.324 4.443 4.120 -0.001 0.000 0.256 13 V C -1.901 174.230 176.094 0.061 0.000 0.998 13 V CA -1.416 60.911 62.300 0.045 0.000 1.114 13 V CB 1.142 33.017 31.823 0.087 0.000 1.378 13 V HN 0.190 nan 8.190 nan 0.000 0.573 14 P HA -0.044 nan 4.420 nan 0.000 0.226 14 P C 0.980 178.296 177.300 0.027 0.000 1.153 14 P CA 0.792 63.911 63.100 0.032 0.000 0.777 14 P CB 0.310 32.021 31.700 0.018 0.000 0.794 18 S N 0.994 116.643 115.700 -0.085 0.000 2.533 18 S HA 0.016 4.486 4.470 -0.001 0.000 0.282 18 S C 1.240 175.859 174.600 0.032 0.000 1.304 18 S CA -0.070 58.112 58.200 -0.030 0.000 1.063 18 S CB 0.288 63.407 63.200 -0.136 0.000 0.881 18 S HN 0.625 nan 8.310 nan 0.000 0.493 19 W N 5.918 127.248 121.300 0.049 0.000 2.305 19 W HA -0.314 4.345 4.660 -0.001 0.000 0.308 19 W C 1.634 178.245 176.519 0.153 0.000 1.226 19 W CA 2.051 59.469 57.345 0.122 0.000 1.253 19 W CB -0.885 28.586 29.460 0.020 0.000 1.146 19 W HN 0.891 nan 8.180 nan 0.000 0.507 20 Q N 0.175 119.347 119.800 -1.046 0.000 2.439 20 Q HA -0.145 4.195 4.340 -0.001 0.000 0.211 20 Q C 1.158 176.941 176.000 -0.361 0.000 0.978 20 Q CA 1.961 57.128 55.803 -1.061 0.000 0.897 20 Q CB -0.905 27.216 28.738 -1.028 0.000 0.956 20 Q HN 0.263 nan 8.270 nan 0.000 0.483 21 D N -0.038 120.155 120.400 -0.345 0.000 2.309 21 D HA -0.100 4.539 4.640 -0.001 0.000 0.212 21 D C 0.236 176.396 176.300 -0.234 0.000 0.968 21 D CA 0.864 54.625 54.000 -0.398 0.000 0.882 21 D CB -0.023 40.248 40.800 -0.882 0.000 0.918 21 D HN 0.383 nan 8.370 nan 0.000 0.503 22 F N -0.647 119.324 119.950 0.035 0.000 2.678 22 F HA 0.381 4.908 4.527 -0.000 0.000 0.305 22 F C 1.978 177.819 175.800 0.067 0.000 1.090 22 F CA -0.271 57.717 58.000 -0.020 0.000 1.272 22 F CB 0.136 39.036 39.000 -0.165 0.000 1.060 22 F HN -0.123 nan 8.300 nan 0.000 0.576 23 A N -1.054 121.888 122.820 0.204 0.000 2.169 23 A HA 0.042 4.362 4.320 -0.001 0.000 0.212 23 A C 0.263 177.921 177.584 0.124 0.000 1.153 23 A CA 0.971 53.117 52.037 0.181 0.000 0.756 23 A CB -0.090 18.961 19.000 0.084 0.000 0.813 23 A HN 0.173 nan 8.150 nan 0.000 0.471 24 D N -1.686 118.765 120.400 0.084 0.000 2.527 24 D HA 0.295 4.934 4.640 -0.001 0.000 0.242 24 D C -1.773 174.450 176.300 -0.128 0.000 1.285 24 D CA -0.219 53.727 54.000 -0.091 0.000 0.886 24 D CB -0.073 40.558 40.800 -0.282 0.000 1.402 24 D HN 0.130 nan 8.370 nan 0.000 0.528 25 Y N 2.211 122.441 120.300 -0.117 0.000 2.433 25 Y HA 0.519 5.069 4.550 -0.001 0.000 0.337 25 Y C 0.622 176.472 175.900 -0.083 0.000 1.026 25 Y CA 0.568 58.596 58.100 -0.120 0.000 1.037 25 Y CB 1.551 39.946 38.460 -0.109 0.000 1.245 25 Y HN 0.511 nan 8.280 nan 0.000 0.443 26 G N 2.565 111.147 108.800 -0.362 0.000 2.601 26 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.261 26 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.261 26 G C 0.714 175.570 174.900 -0.074 0.000 1.289 26 G CA -0.031 44.963 45.100 -0.177 0.000 0.920 26 G HN 0.963 nan 8.290 nan 0.000 0.571 27 c N -1.129 117.462 118.600 -0.016 0.000 2.563 27 c HA 0.369 4.939 4.570 -0.001 0.000 0.268 27 c C 1.976 175.859 174.090 -0.345 0.000 1.365 27 c CA 1.418 57.639 56.329 -0.180 0.000 1.754 27 c CB -1.172 41.205 42.510 -0.222 0.000 1.932 27 c HN 0.494 nan 8.230 nan 0.000 0.536 28 Y N -1.653 118.694 120.300 0.078 0.000 2.452 28 Y HA 0.240 4.790 4.550 -0.001 0.000 0.262 28 Y C 1.374 177.369 175.900 0.157 0.000 1.089 28 Y CA -0.315 57.852 58.100 0.112 0.000 1.262 28 Y CB -0.157 38.372 38.460 0.115 0.000 1.236 28 Y HN 0.080 nan 8.280 nan 0.000 0.512 29 c N 2.344 121.121 118.600 0.295 0.000 2.416 29 c HA 0.640 5.209 4.570 -0.001 0.000 0.355 29 c C 1.221 175.446 174.090 0.225 0.000 1.211 29 c CA 0.309 56.807 56.329 0.283 0.000 1.699 29 c CB -1.171 41.486 42.510 0.246 0.000 2.310 29 c HN 0.845 nan 8.230 nan 0.000 0.539 30 G N 3.561 112.512 108.800 0.252 0.000 2.418 30 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.206 30 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.206 30 G C 0.794 175.809 174.900 0.191 0.000 1.202 30 G CA 0.164 45.388 45.100 0.206 0.000 1.061 30 G HN 0.665 nan 8.290 nan 0.000 0.563 31 K N 0.647 121.135 120.400 0.147 0.000 2.059 31 K HA 0.014 4.333 4.320 -0.001 0.000 0.212 31 K C 1.600 178.258 176.600 0.098 0.000 1.050 31 K CA 1.897 58.269 56.287 0.141 0.000 0.927 31 K CB -1.057 31.498 32.500 0.091 0.000 0.714 31 K HN 1.472 nan 8.250 nan 0.000 0.447 32 G N -0.213 108.608 108.800 0.033 0.000 2.321 32 G HA2 0.263 4.223 3.960 -0.001 0.000 0.237 32 G HA3 0.263 4.223 3.960 -0.001 0.000 0.237 32 G C 0.184 175.033 174.900 -0.085 0.000 1.282 32 G CA 0.034 45.099 45.100 -0.059 0.000 0.886 32 G HN 0.453 nan 8.290 nan 0.000 0.528 33 G N 0.019 108.726 108.800 -0.154 0.000 4.917 33 G HA2 0.545 4.504 3.960 -0.001 0.000 0.244 33 G HA3 0.545 4.504 3.960 -0.001 0.000 0.244 33 G C -0.079 174.695 174.900 -0.211 0.000 1.072 33 G CA 0.633 45.663 45.100 -0.117 0.000 0.850 33 G HN 1.418 nan 8.290 nan 0.000 0.559 34 S N -1.054 114.289 115.700 -0.595 0.000 2.615 34 S HA 0.878 5.347 4.470 -0.001 0.000 0.268 34 S C 0.265 174.692 174.600 -0.289 0.000 1.146 34 S CA 0.544 58.588 58.200 -0.260 0.000 0.818 34 S CB 1.504 64.645 63.200 -0.098 0.000 1.111 34 S HN 2.131 nan 8.310 nan 0.000 0.465 35 G N 0.790 109.590 108.800 0.000 0.000 2.681 35 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.220 35 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.220 35 G C -0.240 174.776 174.900 0.193 0.000 1.353 35 G CA -0.300 44.829 45.100 0.048 0.000 0.872 35 G HN 1.819 nan 8.290 nan 0.000 0.557 36 T N 3.219 117.851 114.554 0.129 0.000 2.769 36 T HA 0.485 4.835 4.350 -0.001 0.000 0.293 36 T C -2.147 172.678 174.700 0.209 0.000 0.931 36 T CA -0.114 62.073 62.100 0.145 0.000 1.139 36 T CB 1.097 70.008 68.868 0.071 0.000 0.881 36 T HN 0.544 nan 8.240 nan 0.000 0.532 37 P HA 0.064 nan 4.420 nan 0.000 0.267 37 P C 1.185 178.556 177.300 0.119 0.000 1.205 37 P CA -0.349 62.882 63.100 0.219 0.000 0.765 37 P CB 0.482 32.229 31.700 0.080 0.000 0.828 38 V N -0.109 119.865 119.914 0.100 0.000 2.951 38 V HA 0.063 4.183 4.120 -0.001 0.000 0.255 38 V C 0.419 176.537 176.094 0.042 0.000 1.088 38 V CA 1.411 63.734 62.300 0.037 0.000 1.109 38 V CB -0.983 30.824 31.823 -0.027 0.000 0.724 38 V HN 0.596 nan 8.190 nan 0.000 0.471 39 D N -2.665 117.782 120.400 0.078 0.000 2.792 39 D HA 0.148 4.787 4.640 -0.001 0.000 0.335 39 D C 0.086 176.437 176.300 0.085 0.000 1.353 39 D CA -0.077 53.968 54.000 0.076 0.000 0.839 39 D CB 0.174 41.024 40.800 0.083 0.000 1.396 39 D HN -0.118 nan 8.370 nan 0.000 0.479 40 D N -0.516 119.926 120.400 0.070 0.000 2.144 40 D HA -0.070 4.570 4.640 -0.001 0.000 0.199 40 D C 1.872 178.214 176.300 0.071 0.000 0.984 40 D CA 0.845 54.882 54.000 0.061 0.000 0.834 40 D CB -0.075 40.756 40.800 0.052 0.000 0.955 40 D HN 0.261 nan 8.370 nan 0.000 0.465 41 L N 1.199 122.455 121.223 0.055 0.000 2.017 41 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 41 L C 1.662 178.565 176.870 0.055 0.000 1.073 41 L CA 1.861 56.689 54.840 -0.020 0.000 0.745 41 L CB -0.703 41.181 42.059 -0.292 0.000 0.894 41 L HN -0.158 nan 8.230 nan 0.000 0.432 42 D N -0.592 119.911 120.400 0.172 0.000 2.117 42 D HA -0.189 4.450 4.640 -0.001 0.000 0.197 42 D C 2.327 178.713 176.300 0.143 0.000 0.987 42 D CA 1.149 55.288 54.000 0.231 0.000 0.829 42 D CB 0.025 40.979 40.800 0.256 0.000 0.961 42 D HN 0.313 nan 8.370 nan 0.000 0.460 43 R N -0.515 120.032 120.500 0.079 0.000 2.096 43 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 43 R C 2.602 178.923 176.300 0.035 0.000 1.127 43 R CA 1.202 57.306 56.100 0.007 0.000 0.968 43 R CB -0.537 29.769 30.300 0.009 0.000 0.861 43 R HN 0.300 nan 8.270 nan 0.000 0.440 44 c N -0.298 118.372 118.600 0.116 0.000 2.413 44 c HA -0.168 4.402 4.570 -0.001 0.000 0.276 44 c C 2.886 177.121 174.090 0.241 0.000 1.248 44 c CA 0.370 56.815 56.329 0.193 0.000 1.742 44 c CB -0.845 41.890 42.510 0.375 0.000 2.017 44 c HN 0.628 nan 8.230 nan 0.000 0.481 45 c N -0.247 118.527 118.600 0.290 0.000 2.435 45 c HA -0.126 4.443 4.570 -0.001 0.000 0.279 45 c C 2.758 176.959 174.090 0.185 0.000 1.321 45 c CA 1.001 57.527 56.329 0.330 0.000 1.752 45 c CB -1.573 41.156 42.510 0.366 0.000 1.959 45 c HN 0.694 nan 8.230 nan 0.000 0.500 46 Q N 0.792 120.558 119.800 -0.057 0.000 2.050 46 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 46 Q C 2.199 178.096 176.000 -0.172 0.000 0.980 46 Q CA 1.845 57.381 55.803 -0.444 0.000 0.840 46 Q CB -0.037 28.183 28.738 -0.864 0.000 0.898 46 Q HN 0.515 nan 8.270 nan 0.000 0.424 47 V N 0.787 120.651 119.914 -0.084 0.000 2.343 47 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 47 V C 2.435 178.514 176.094 -0.026 0.000 1.051 47 V CA 2.174 64.447 62.300 -0.046 0.000 1.036 47 V CB -0.912 30.899 31.823 -0.020 0.000 0.654 47 V HN 0.570 nan 8.190 nan 0.000 0.451 48 H N 0.053 119.058 119.070 -0.109 0.000 2.353 48 H HA -0.182 4.374 4.556 -0.001 0.000 0.300 48 H C 2.124 177.293 175.328 -0.265 0.000 1.090 48 H CA 2.014 57.924 56.048 -0.230 0.000 1.327 48 H CB 0.109 29.721 29.762 -0.250 0.000 1.383 48 H HN 0.419 nan 8.280 nan 0.000 0.508 49 D N 0.303 120.630 120.400 -0.122 0.000 2.097 49 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 49 D C 1.968 178.255 176.300 -0.021 0.000 0.989 49 D CA 0.773 54.738 54.000 -0.060 0.000 0.827 49 D CB -0.443 40.465 40.800 0.180 0.000 0.966 49 D HN 0.362 nan 8.370 nan 0.000 0.456 50 N N 0.138 118.827 118.700 -0.018 0.000 2.166 50 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 50 N C 1.879 177.383 175.510 -0.010 0.000 1.019 50 N CA 0.476 53.524 53.050 -0.002 0.000 0.856 50 N CB -0.775 37.699 38.487 -0.022 0.000 0.993 50 N HN 0.218 nan 8.380 nan 0.000 0.426 51 c N 0.119 118.686 118.600 -0.055 0.000 2.429 51 c HA -0.118 4.452 4.570 -0.001 0.000 0.277 51 c C 2.347 176.470 174.090 0.056 0.000 1.262 51 c CA 0.436 56.744 56.329 -0.035 0.000 1.733 51 c CB -1.358 41.099 42.510 -0.087 0.000 2.010 51 c HN 0.374 nan 8.230 nan 0.000 0.483 52 Y N 1.875 122.058 120.300 -0.194 0.000 2.181 52 Y HA -0.098 4.452 4.550 -0.001 0.000 0.288 52 Y C 2.499 178.357 175.900 -0.070 0.000 1.146 52 Y CA 1.705 59.717 58.100 -0.145 0.000 1.164 52 Y CB -1.143 37.229 38.460 -0.145 0.000 0.982 52 Y HN 0.426 nan 8.280 nan 0.000 0.515 53 N N 0.210 118.980 118.700 0.117 0.000 2.149 53 N HA -0.173 4.567 4.740 -0.001 0.000 0.188 53 N C 1.884 177.413 175.510 0.030 0.000 1.019 53 N CA 1.396 54.482 53.050 0.060 0.000 0.857 53 N CB -0.311 38.209 38.487 0.054 0.000 0.997 53 N HN 0.347 nan 8.380 nan 0.000 0.426 54 E N 0.810 121.027 120.200 0.027 0.000 2.072 54 E HA 0.062 4.412 4.350 -0.001 0.000 0.191 54 E C 1.788 178.389 176.600 0.002 0.000 0.985 54 E CA 1.137 57.543 56.400 0.011 0.000 0.801 54 E CB -0.355 29.348 29.700 0.005 0.000 0.750 54 E HN 0.306 nan 8.360 nan 0.000 0.452 55 A N 0.632 123.453 122.820 0.002 0.000 1.972 55 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 55 A C 1.880 179.446 177.584 -0.030 0.000 1.169 55 A CA 1.677 53.701 52.037 -0.021 0.000 0.635 55 A CB -0.586 18.387 19.000 -0.044 0.000 0.810 55 A HN 0.331 nan 8.150 nan 0.000 0.446 56 E N 0.067 120.251 120.200 -0.028 0.000 2.409 56 E HA -0.132 4.217 4.350 -0.001 0.000 0.198 56 E C 1.184 177.774 176.600 -0.017 0.000 1.024 56 E CA 0.650 57.032 56.400 -0.029 0.000 0.861 56 E CB -0.129 29.555 29.700 -0.026 0.000 0.788 56 E HN 0.525 nan 8.360 nan 0.000 0.521 57 N N 0.445 119.138 118.700 -0.011 0.000 2.396 57 N HA -0.021 4.719 4.740 -0.001 0.000 0.180 57 N C 0.338 175.843 175.510 -0.009 0.000 1.028 57 N CA 0.558 53.603 53.050 -0.008 0.000 0.893 57 N CB 0.098 38.582 38.487 -0.004 0.000 0.967 57 N HN 0.163 nan 8.380 nan 0.000 0.440 58 I N 0.859 121.422 120.570 -0.011 0.000 2.556 58 I HA -0.049 4.121 4.170 -0.001 0.000 0.284 58 I C 0.869 176.980 176.117 -0.009 0.000 1.114 58 I CA -0.200 61.094 61.300 -0.009 0.000 1.418 58 I CB 0.639 38.633 38.000 -0.010 0.000 1.394 58 I HN -0.057 nan 8.210 nan 0.000 0.552 59 S N 5.271 120.967 115.700 -0.007 0.000 2.575 59 S HA 0.158 4.627 4.470 -0.001 0.000 0.295 59 S C 1.237 175.833 174.600 -0.007 0.000 1.267 59 S CA 0.421 58.616 58.200 -0.008 0.000 1.074 59 S CB -0.082 63.114 63.200 -0.006 0.000 0.829 59 S HN 1.122 nan 8.310 nan 0.000 0.497 60 G N 3.169 111.963 108.800 -0.010 0.000 2.168 60 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.257 60 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.257 60 G C 0.369 175.266 174.900 -0.004 0.000 0.997 60 G CA 0.206 45.300 45.100 -0.009 0.000 0.708 60 G HN 1.138 nan 8.290 nan 0.000 0.520 61 c N 1.349 119.945 118.600 -0.008 0.000 2.246 61 c HA 0.756 5.325 4.570 -0.001 0.000 0.329 61 c C 0.827 174.908 174.090 -0.016 0.000 1.221 61 c CA -0.895 55.428 56.329 -0.009 0.000 1.697 61 c CB -0.445 42.055 42.510 -0.017 0.000 2.312 61 c HN 0.412 nan 8.230 nan 0.000 0.509 62 R N 5.981 126.487 120.500 0.010 0.000 2.363 62 R HA 0.242 4.582 4.340 -0.001 0.000 0.297 62 R C -2.130 174.183 176.300 0.021 0.000 1.208 62 R CA -1.341 54.790 56.100 0.052 0.000 1.121 62 R CB 1.132 31.522 30.300 0.151 0.000 1.124 62 R HN 0.485 nan 8.270 nan 0.000 0.561 63 P HA -0.193 nan 4.420 nan 0.000 0.217 63 P C 0.564 177.708 177.300 -0.259 0.000 1.148 63 P CA 1.230 64.058 63.100 -0.455 0.000 0.828 63 P CB 0.142 31.086 31.700 -1.260 0.000 0.783 64 Y N -2.581 117.504 120.300 -0.358 0.000 2.509 64 Y HA -0.002 4.548 4.550 -0.000 0.000 0.293 64 Y C 1.781 177.296 175.900 -0.641 0.000 1.133 64 Y CA 0.438 58.260 58.100 -0.463 0.000 1.283 64 Y CB -0.910 37.143 38.460 -0.678 0.000 1.001 64 Y HN 0.003 nan 8.280 nan 0.000 0.555 65 F N -1.061 118.952 119.950 0.104 0.000 2.740 65 F HA 0.224 4.751 4.527 -0.001 0.000 0.304 65 F C 0.989 176.790 175.800 0.002 0.000 1.098 65 F CA -0.584 57.447 58.000 0.051 0.000 1.258 65 F CB 0.039 39.063 39.000 0.041 0.000 1.061 65 F HN -0.413 nan 8.300 nan 0.000 0.598 66 K N 1.817 122.296 120.400 0.131 0.000 2.412 66 K HA 0.110 4.430 4.320 -0.001 0.000 0.284 66 K C -0.373 176.222 176.600 -0.007 0.000 1.046 66 K CA 0.403 56.735 56.287 0.076 0.000 0.999 66 K CB 0.131 32.677 32.500 0.077 0.000 0.941 66 K HN -0.071 nan 8.250 nan 0.000 0.474 67 T N 6.399 120.944 114.554 -0.016 0.000 2.729 67 T HA 0.217 4.566 4.350 -0.001 0.000 0.296 67 T C -0.540 174.146 174.700 -0.023 0.000 0.928 67 T CA -0.217 61.820 62.100 -0.104 0.000 1.045 67 T CB -0.281 68.568 68.868 -0.031 0.000 0.902 67 T HN 0.484 nan 8.240 nan 0.000 0.500 68 Y N 0.845 121.199 120.300 0.090 0.000 2.618 68 Y HA 0.795 5.345 4.550 -0.001 0.000 0.326 68 Y C 0.413 176.411 175.900 0.164 0.000 1.168 68 Y CA -2.010 56.146 58.100 0.094 0.000 1.269 68 Y CB 0.496 38.990 38.460 0.056 0.000 1.388 68 Y HN 0.413 nan 8.280 nan 0.000 0.528 69 S N 1.134 117.103 115.700 0.449 0.000 2.456 69 S HA 0.656 5.125 4.470 -0.001 0.000 0.316 69 S C -1.512 173.336 174.600 0.414 0.000 1.089 69 S CA -0.428 57.972 58.200 0.333 0.000 1.101 69 S CB -0.554 62.748 63.200 0.170 0.000 0.995 69 S HN 0.757 nan 8.310 nan 0.000 0.468 70 Y N 1.493 121.908 120.300 0.193 0.000 2.670 70 Y HA 0.778 5.327 4.550 -0.001 0.000 0.334 70 Y C -1.148 174.803 175.900 0.084 0.000 1.185 70 Y CA -1.228 56.953 58.100 0.134 0.000 1.053 70 Y CB 0.845 39.417 38.460 0.187 0.000 1.298 70 Y HN 0.577 nan 8.280 nan 0.000 0.459 71 E N 0.943 121.077 120.200 -0.109 0.000 2.314 71 E HA 0.591 4.940 4.350 -0.001 0.000 0.272 71 E C -2.088 174.486 176.600 -0.044 0.000 0.884 71 E CA -0.908 55.366 56.400 -0.211 0.000 0.753 71 E CB 2.295 31.940 29.700 -0.091 0.000 1.213 71 E HN 0.943 nan 8.360 nan 0.000 0.432 72 c N 3.888 122.444 118.600 -0.073 0.000 2.356 72 c HA 0.710 5.280 4.570 -0.001 0.000 0.324 72 c C -0.994 173.086 174.090 -0.016 0.000 1.167 72 c CA 0.029 56.370 56.329 0.020 0.000 1.420 72 c CB -0.410 42.151 42.510 0.086 0.000 2.036 72 c HN 0.683 nan 8.230 nan 0.000 0.435 73 T N 2.253 116.802 114.554 -0.008 0.000 2.971 73 T HA 0.496 4.846 4.350 -0.001 0.000 0.304 73 T C -0.377 174.320 174.700 -0.005 0.000 1.038 73 T CA -0.378 61.714 62.100 -0.013 0.000 1.007 73 T CB 1.395 70.252 68.868 -0.019 0.000 1.055 73 T HN 0.739 nan 8.240 nan 0.000 0.451 74 Q N 1.070 120.867 119.800 -0.005 0.000 2.435 74 Q HA -0.241 4.098 4.340 -0.001 0.000 0.312 74 Q C 1.230 177.230 176.000 -0.000 0.000 1.333 74 Q CA 1.202 57.003 55.803 -0.003 0.000 0.883 74 Q CB -1.855 26.881 28.738 -0.004 0.000 1.170 74 Q HN 1.925 nan 8.270 nan 0.000 0.443 75 G N -1.730 107.071 108.800 0.001 0.000 2.179 75 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.260 75 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.260 75 G C 0.139 175.042 174.900 0.004 0.000 0.977 75 G CA 0.421 45.522 45.100 0.002 0.000 0.641 75 G HN 0.367 nan 8.290 nan 0.000 0.533 76 T N 0.856 115.414 114.554 0.006 0.000 2.829 76 T HA 0.653 5.002 4.350 -0.001 0.000 0.280 76 T C 0.025 174.738 174.700 0.023 0.000 0.999 76 T CA -0.455 61.650 62.100 0.009 0.000 0.983 76 T CB 1.901 70.772 68.868 0.006 0.000 0.968 76 T HN 0.301 nan 8.240 nan 0.000 0.446 77 L N 2.956 124.197 121.223 0.029 0.000 2.295 77 L HA 0.577 4.917 4.340 -0.001 0.000 0.285 77 L C 0.062 176.964 176.870 0.053 0.000 1.035 77 L CA -0.461 54.418 54.840 0.065 0.000 0.806 77 L CB 1.509 43.601 42.059 0.055 0.000 1.214 77 L HN 0.624 nan 8.230 nan 0.000 0.426 78 T N 1.356 115.959 114.554 0.082 0.000 2.879 78 T HA 0.283 4.632 4.350 -0.001 0.000 0.290 78 T C -0.662 174.092 174.700 0.091 0.000 0.993 78 T CA -0.412 61.721 62.100 0.056 0.000 0.975 78 T CB 1.191 70.080 68.868 0.034 0.000 0.981 78 T HN 0.457 nan 8.240 nan 0.000 0.439 79 c N 4.069 122.694 118.600 0.042 0.000 2.415 79 c HA 0.403 4.972 4.570 -0.001 0.000 0.369 79 c C 0.998 175.112 174.090 0.040 0.000 1.279 79 c CA -0.883 55.466 56.329 0.034 0.000 1.886 79 c CB -0.708 41.766 42.510 -0.061 0.000 2.468 79 c HN 0.800 nan 8.230 nan 0.000 0.553 80 K N 1.667 122.109 120.400 0.071 0.000 2.107 80 K HA 0.326 4.646 4.320 -0.001 0.000 0.251 80 K C 1.398 178.021 176.600 0.039 0.000 1.012 80 K CA 0.001 56.319 56.287 0.052 0.000 0.920 80 K CB 0.604 33.141 32.500 0.061 0.000 1.033 80 K HN 0.868 nan 8.250 nan 0.000 0.478 81 G N 1.180 109.997 108.800 0.027 0.000 2.509 81 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.218 81 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.218 81 G C 0.710 175.626 174.900 0.026 0.000 1.124 81 G CA 0.638 45.751 45.100 0.021 0.000 0.776 81 G HN 0.816 nan 8.290 nan 0.000 0.547 82 D N 0.407 120.828 120.400 0.035 0.000 2.352 82 D HA -0.018 4.621 4.640 -0.001 0.000 0.232 82 D C 0.075 176.403 176.300 0.047 0.000 1.055 82 D CA -0.244 53.779 54.000 0.037 0.000 0.891 82 D CB -0.286 40.537 40.800 0.038 0.000 0.897 82 D HN 0.003 nan 8.370 nan 0.000 0.529 83 N N 2.135 120.865 118.700 0.051 0.000 2.488 83 N HA 0.037 4.776 4.740 -0.001 0.000 0.274 83 N C 0.442 175.975 175.510 0.039 0.000 1.111 83 N CA -0.324 52.761 53.050 0.059 0.000 0.974 83 N CB 0.975 39.496 38.487 0.057 0.000 1.089 83 N HN 0.324 nan 8.380 nan 0.000 0.465 84 N N 0.790 119.515 118.700 0.041 0.000 2.285 84 N HA 0.131 4.871 4.740 -0.001 0.000 0.262 84 N C 0.965 176.487 175.510 0.020 0.000 1.299 84 N CA -0.239 52.828 53.050 0.027 0.000 0.930 84 N CB 0.009 38.512 38.487 0.027 0.000 1.157 84 N HN 0.377 nan 8.380 nan 0.000 0.532 85 A N -0.516 122.311 122.820 0.012 0.000 1.883 85 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 85 A C 2.569 180.155 177.584 0.003 0.000 1.186 85 A CA 1.851 53.890 52.037 0.004 0.000 0.624 85 A CB -1.430 17.570 19.000 0.001 0.000 0.822 85 A HN 0.838 nan 8.150 nan 0.000 0.444 86 c N -0.651 117.954 118.600 0.009 0.000 2.413 86 c HA 0.037 4.607 4.570 -0.001 0.000 0.277 86 c C 3.161 177.265 174.090 0.023 0.000 1.228 86 c CA 1.498 57.832 56.329 0.009 0.000 1.731 86 c CB -1.377 41.142 42.510 0.015 0.000 2.042 86 c HN 0.690 nan 8.230 nan 0.000 0.468 87 A N 0.445 123.297 122.820 0.053 0.000 1.902 87 A HA 0.089 4.408 4.320 -0.001 0.000 0.217 87 A C 2.507 180.103 177.584 0.021 0.000 1.181 87 A CA 2.440 54.540 52.037 0.105 0.000 0.623 87 A CB -1.254 17.830 19.000 0.140 0.000 0.818 87 A HN 0.941 nan 8.150 nan 0.000 0.443 88 A N -0.695 122.123 122.820 -0.003 0.000 1.902 88 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 88 A C 2.467 180.006 177.584 -0.076 0.000 1.181 88 A CA 2.126 54.136 52.037 -0.044 0.000 0.623 88 A CB -0.870 18.117 19.000 -0.021 0.000 0.818 88 A HN 0.452 nan 8.150 nan 0.000 0.443 89 S N -0.538 115.132 115.700 -0.050 0.000 2.356 89 S HA -0.121 4.349 4.470 -0.001 0.000 0.223 89 S C 1.934 176.491 174.600 -0.072 0.000 1.032 89 S CA 1.469 59.639 58.200 -0.051 0.000 1.005 89 S CB -0.466 62.716 63.200 -0.031 0.000 0.867 89 S HN 0.342 nan 8.310 nan 0.000 0.449 90 V N 0.719 120.591 119.914 -0.071 0.000 2.307 90 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 90 V C 2.546 178.510 176.094 -0.216 0.000 1.045 90 V CA 1.622 63.883 62.300 -0.066 0.000 1.024 90 V CB -0.820 31.000 31.823 -0.005 0.000 0.651 90 V HN 0.705 nan 8.190 nan 0.000 0.449 91 c N 0.452 118.748 118.600 -0.507 0.000 2.413 91 c HA -0.225 4.345 4.570 -0.001 0.000 0.276 91 c C 2.624 176.452 174.090 -0.438 0.000 1.248 91 c CA 1.858 57.617 56.329 -0.950 0.000 1.742 91 c CB -1.046 40.928 42.510 -0.893 0.000 2.017 91 c HN 0.727 nan 8.230 nan 0.000 0.481 92 D N -0.667 119.584 120.400 -0.248 0.000 2.117 92 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 92 D C 2.194 178.421 176.300 -0.122 0.000 0.987 92 D CA 1.753 55.662 54.000 -0.151 0.000 0.829 92 D CB -0.258 40.483 40.800 -0.097 0.000 0.961 92 D HN 0.604 nan 8.370 nan 0.000 0.460 93 c N 0.467 119.011 118.600 -0.093 0.000 2.413 93 c HA -0.126 4.443 4.570 -0.001 0.000 0.276 93 c C 2.247 176.308 174.090 -0.048 0.000 1.236 93 c CA 0.779 57.078 56.329 -0.049 0.000 1.735 93 c CB -0.922 41.579 42.510 -0.015 0.000 2.031 93 c HN 0.421 nan 8.230 nan 0.000 0.474 94 D N -0.026 120.302 120.400 -0.120 0.000 2.117 94 D HA -0.110 4.530 4.640 -0.001 0.000 0.198 94 D C 2.307 178.520 176.300 -0.144 0.000 0.982 94 D CA 0.954 54.811 54.000 -0.239 0.000 0.828 94 D CB -0.525 40.192 40.800 -0.138 0.000 0.967 94 D HN 0.487 nan 8.370 nan 0.000 0.464 95 R N 0.463 120.869 120.500 -0.157 0.000 2.070 95 R HA -0.081 4.258 4.340 -0.001 0.000 0.233 95 R C 2.389 178.616 176.300 -0.122 0.000 1.137 95 R CA 0.950 56.977 56.100 -0.122 0.000 0.945 95 R CB -0.400 29.832 30.300 -0.113 0.000 0.845 95 R HN 0.167 nan 8.270 nan 0.000 0.430 96 L N 0.336 121.490 121.223 -0.115 0.000 2.083 96 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 96 L C 2.756 179.533 176.870 -0.155 0.000 1.083 96 L CA 1.308 56.086 54.840 -0.103 0.000 0.752 96 L CB -0.552 41.464 42.059 -0.072 0.000 0.899 96 L HN 0.365 nan 8.230 nan 0.000 0.433 97 A N 0.020 122.701 122.820 -0.232 0.000 1.898 97 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 97 A C 2.554 179.673 177.584 -0.776 0.000 1.181 97 A CA 1.597 53.355 52.037 -0.465 0.000 0.620 97 A CB -0.685 17.911 19.000 -0.674 0.000 0.819 97 A HN 0.382 nan 8.150 nan 0.000 0.442 98 A N -0.033 122.467 122.820 -0.534 0.000 1.908 98 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 98 A C 2.114 179.527 177.584 -0.284 0.000 1.181 98 A CA 1.604 53.341 52.037 -0.501 0.000 0.627 98 A CB -0.621 18.225 19.000 -0.257 0.000 0.818 98 A HN 0.502 nan 8.150 nan 0.000 0.445 99 I N -1.134 119.328 120.570 -0.181 0.000 2.252 99 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 99 I C 2.660 178.749 176.117 -0.047 0.000 1.102 99 I CA 1.099 62.346 61.300 -0.087 0.000 1.385 99 I CB -0.400 37.562 38.000 -0.063 0.000 1.064 99 I HN 0.540 nan 8.210 nan 0.000 0.414 100 c N 0.819 119.381 118.600 -0.063 0.000 2.429 100 c HA -0.208 4.361 4.570 -0.001 0.000 0.277 100 c C 2.830 177.026 174.090 0.175 0.000 1.262 100 c CA 0.674 57.029 56.329 0.042 0.000 1.733 100 c CB -1.045 41.494 42.510 0.047 0.000 2.010 100 c HN 0.427 nan 8.230 nan 0.000 0.483 101 F N 1.744 121.627 119.950 -0.112 0.000 2.161 101 F HA -0.016 4.510 4.527 -0.001 0.000 0.300 101 F C 2.619 178.371 175.800 -0.078 0.000 1.089 101 F CA 1.171 59.071 58.000 -0.165 0.000 1.282 101 F CB -1.629 37.054 39.000 -0.529 0.000 1.010 101 F HN 0.313 nan 8.300 nan 0.000 0.485 102 A N -0.280 122.606 122.820 0.109 0.000 2.067 102 A HA 0.050 4.369 4.320 -0.001 0.000 0.219 102 A C 2.449 180.080 177.584 0.079 0.000 1.158 102 A CA 1.570 53.652 52.037 0.075 0.000 0.661 102 A CB -1.231 17.785 19.000 0.027 0.000 0.801 102 A HN 0.375 nan 8.150 nan 0.000 0.452 103 G N -1.524 107.323 108.800 0.078 0.000 3.126 103 G HA2 0.448 4.407 3.960 -0.001 0.000 0.224 103 G HA3 0.448 4.407 3.960 -0.001 0.000 0.224 103 G C 0.467 175.412 174.900 0.074 0.000 1.142 103 G CA 0.641 45.779 45.100 0.064 0.000 0.759 103 G HN 0.722 nan 8.290 nan 0.000 0.550 104 A N 1.043 123.922 122.820 0.098 0.000 2.301 104 A HA 0.731 5.050 4.320 -0.001 0.000 0.312 104 A C -2.384 175.254 177.584 0.091 0.000 1.182 104 A CA -1.277 50.811 52.037 0.085 0.000 0.826 104 A CB 0.766 19.814 19.000 0.080 0.000 1.134 104 A HN 0.101 nan 8.150 nan 0.000 0.501 105 P HA 0.170 nan 4.420 nan 0.000 0.271 105 P C -1.228 176.126 177.300 0.091 0.000 1.216 105 P CA 0.277 63.429 63.100 0.086 0.000 0.776 105 P CB 0.166 31.906 31.700 0.066 0.000 0.881 106 Y N 2.783 123.076 120.300 -0.011 0.000 2.342 106 Y HA 0.347 4.897 4.550 -0.000 0.000 0.338 106 Y C -0.052 175.884 175.900 0.060 0.000 0.965 106 Y CA -0.779 57.291 58.100 -0.049 0.000 1.159 106 Y CB 0.690 39.054 38.460 -0.159 0.000 1.157 106 Y HN 0.252 nan 8.280 nan 0.000 0.486 107 N N 5.014 123.728 118.700 0.023 0.000 2.457 107 N HA 0.096 4.836 4.740 -0.001 0.000 0.250 107 N C 0.189 175.731 175.510 0.053 0.000 0.982 107 N CA -0.158 52.937 53.050 0.075 0.000 0.941 107 N CB 0.876 39.382 38.487 0.031 0.000 1.120 107 N HN 0.759 nan 8.380 nan 0.000 0.505 108 D N 2.784 123.282 120.400 0.164 0.000 2.228 108 D HA -0.145 4.494 4.640 -0.001 0.000 0.203 108 D C 1.406 177.739 176.300 0.055 0.000 0.988 108 D CA 1.068 55.170 54.000 0.170 0.000 0.864 108 D CB 0.057 40.922 40.800 0.108 0.000 0.928 108 D HN 0.695 nan 8.370 nan 0.000 0.469 109 A N 0.532 123.345 122.820 -0.012 0.000 2.067 109 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 109 A C 1.739 179.233 177.584 -0.150 0.000 1.158 109 A CA 0.926 52.929 52.037 -0.055 0.000 0.661 109 A CB -0.123 18.846 19.000 -0.052 0.000 0.801 109 A HN 0.088 nan 8.150 nan 0.000 0.452 110 N N -1.654 116.868 118.700 -0.298 0.000 2.336 110 N HA 0.067 4.806 4.740 -0.001 0.000 0.189 110 N C -0.272 174.766 175.510 -0.786 0.000 1.113 110 N CA -0.022 52.653 53.050 -0.626 0.000 0.858 110 N CB -0.136 37.794 38.487 -0.928 0.000 0.970 110 N HN 0.595 nan 8.380 nan 0.000 0.471 111 Y N 2.399 122.405 120.300 -0.490 0.000 2.377 111 Y HA 0.066 4.616 4.550 -0.000 0.000 0.330 111 Y C 1.001 176.803 175.900 -0.164 0.000 1.108 111 Y CA -0.223 57.738 58.100 -0.232 0.000 1.308 111 Y CB 0.113 38.579 38.460 0.011 0.000 1.216 111 Y HN 0.228 nan 8.280 nan 0.000 0.518 112 N N 5.034 123.275 118.700 -0.765 0.000 2.727 112 N HA -0.240 4.499 4.740 -0.001 0.000 0.251 112 N C -0.684 174.655 175.510 -0.286 0.000 1.040 112 N CA 0.404 53.107 53.050 -0.577 0.000 0.712 112 N CB -0.816 37.310 38.487 -0.602 0.000 0.912 112 N HN 0.755 nan 8.380 nan 0.000 0.545 113 I N -2.436 117.979 120.570 -0.258 0.000 2.886 113 I HA 0.267 4.436 4.170 -0.001 0.000 0.299 113 I C 0.621 176.654 176.117 -0.141 0.000 1.044 113 I CA -0.485 60.707 61.300 -0.180 0.000 1.310 113 I CB 0.637 38.526 38.000 -0.184 0.000 1.441 113 I HN -0.040 nan 8.210 nan 0.000 0.578 114 D N 3.967 124.303 120.400 -0.106 0.000 2.435 114 D HA 0.171 4.810 4.640 -0.001 0.000 0.230 114 D C 0.984 177.235 176.300 -0.081 0.000 1.215 114 D CA -0.016 53.935 54.000 -0.083 0.000 0.947 114 D CB 0.507 41.269 40.800 -0.064 0.000 1.048 114 D HN 0.643 nan 8.370 nan 0.000 0.512 115 L N 3.294 124.465 121.223 -0.086 0.000 2.042 115 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 115 L C 2.509 179.337 176.870 -0.069 0.000 1.076 115 L CA 1.016 55.803 54.840 -0.087 0.000 0.749 115 L CB -0.429 41.578 42.059 -0.088 0.000 0.893 115 L HN 0.369 nan 8.230 nan 0.000 0.432 116 K N 0.528 120.895 120.400 -0.054 0.000 2.103 116 K HA -0.196 4.124 4.320 -0.001 0.000 0.207 116 K C 2.054 178.631 176.600 -0.039 0.000 1.048 116 K CA 1.516 57.778 56.287 -0.041 0.000 0.930 116 K CB -0.027 32.454 32.500 -0.032 0.000 0.716 116 K HN 0.314 nan 8.250 nan 0.000 0.444 117 A N 0.671 123.466 122.820 -0.042 0.000 1.984 117 A HA 0.032 4.352 4.320 -0.001 0.000 0.214 117 A C 1.735 179.296 177.584 -0.038 0.000 1.173 117 A CA 0.622 52.638 52.037 -0.036 0.000 0.673 117 A CB 0.012 18.991 19.000 -0.036 0.000 0.830 117 A HN 0.266 nan 8.150 nan 0.000 0.453 118 R N -1.949 118.521 120.500 -0.050 0.000 2.404 118 R HA 0.178 4.517 4.340 -0.001 0.000 0.237 118 R C -0.082 176.187 176.300 -0.050 0.000 0.907 118 R CA 0.310 56.380 56.100 -0.049 0.000 1.063 118 R CB 0.291 30.555 30.300 -0.061 0.000 1.134 118 R HN 0.439 nan 8.270 nan 0.000 0.529 119 c N 1.443 120.006 118.600 -0.062 0.000 2.741 119 c HA 0.350 4.920 4.570 -0.001 0.000 0.267 119 c C 0.132 174.186 174.090 -0.060 0.000 1.549 119 c CA -1.122 55.160 56.329 -0.077 0.000 1.772 119 c CB -1.301 41.127 42.510 -0.136 0.000 2.962 119 c HN 0.307 nan 8.230 nan 0.000 0.514 120 N N 0.000 118.679 118.700 -0.035 0.000 1.763 120 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 120 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 120 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667