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 1ij8_1_A DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTAVTXXXN EIKESPLHGT DATA SEQUENCE ENTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.631 176.600 0.051 0.000 0.988 3 K CA 0.000 56.312 56.287 0.041 0.000 0.838 3 K CB 0.000 32.516 32.500 0.027 0.000 1.064 4 c N 3.494 122.131 118.600 0.062 0.000 2.373 4 c HA 0.732 5.298 4.570 -0.007 0.000 0.354 4 c C 0.173 174.295 174.090 0.053 0.000 1.249 4 c CA -0.053 56.326 56.329 0.083 0.000 1.784 4 c CB -0.636 41.931 42.510 0.094 0.000 2.408 4 c HN 0.664 nan 8.230 nan 0.000 0.542 5 S N 4.627 120.368 115.700 0.069 0.000 2.475 5 S HA 0.520 4.986 4.470 -0.007 0.000 0.298 5 S C 0.770 175.407 174.600 0.061 0.000 1.119 5 S CA -0.794 57.421 58.200 0.024 0.000 1.085 5 S CB 0.906 64.109 63.200 0.005 0.000 1.028 5 S HN 0.775 nan 8.310 nan 0.000 0.489 6 L N 2.832 123.985 121.223 -0.117 0.000 2.179 6 L HA 0.065 4.401 4.340 -0.007 0.000 0.208 6 L C 1.102 177.931 176.870 -0.068 0.000 1.096 6 L CA 0.459 55.142 54.840 -0.262 0.000 0.779 6 L CB -0.745 40.855 42.059 -0.765 0.000 0.922 6 L HN 0.585 nan 8.230 nan 0.000 0.443 7 T N 1.061 115.546 114.554 -0.115 0.000 2.871 7 T HA 0.383 4.729 4.350 -0.007 0.000 0.296 7 T C 0.499 175.163 174.700 -0.061 0.000 0.998 7 T CA 0.798 62.841 62.100 -0.094 0.000 1.162 7 T CB 0.589 69.405 68.868 -0.087 0.000 0.947 7 T HN 0.609 nan 8.240 nan 0.000 0.536 8 G N 2.737 111.484 108.800 -0.088 0.000 2.302 8 G HA2 0.163 4.119 3.960 -0.007 0.000 0.276 8 G HA3 0.163 4.119 3.960 -0.007 0.000 0.276 8 G C -1.761 172.989 174.900 -0.250 0.000 1.316 8 G CA -1.089 43.882 45.100 -0.215 0.000 0.988 8 G HN 0.621 nan 8.290 nan 0.000 0.479 9 K N -0.405 119.743 120.400 -0.421 0.000 2.206 9 K HA 0.613 4.930 4.320 -0.007 0.000 0.264 9 K C -1.312 174.990 176.600 -0.497 0.000 0.967 9 K CA -0.381 55.722 56.287 -0.306 0.000 0.844 9 K CB 1.765 34.142 32.500 -0.205 0.000 1.099 9 K HN 0.458 nan 8.250 nan 0.000 0.441 10 W N 0.129 121.376 121.300 -0.088 0.000 2.975 10 W HA 0.476 5.135 4.660 -0.002 0.000 0.342 10 W C -0.105 176.461 176.519 0.079 0.000 1.168 10 W CA -0.658 56.691 57.345 0.007 0.000 1.141 10 W CB 2.065 31.519 29.460 -0.011 0.000 1.445 10 W HN 0.323 nan 8.180 nan 0.000 0.560 11 T N 1.448 116.257 114.554 0.426 0.000 2.916 11 T HA 0.456 4.802 4.350 -0.007 0.000 0.305 11 T C -0.759 174.062 174.700 0.201 0.000 1.119 11 T CA -0.596 61.654 62.100 0.249 0.000 1.008 11 T CB 0.740 69.675 68.868 0.111 0.000 1.129 11 T HN 0.528 nan 8.240 nan 0.000 0.480 12 N N 1.423 120.105 118.700 -0.030 0.000 2.906 12 N HA 0.366 5.102 4.740 -0.007 0.000 0.327 12 N C 0.771 176.214 175.510 -0.111 0.000 1.344 12 N CA -0.447 52.429 53.050 -0.289 0.000 0.823 12 N CB 0.277 38.244 38.487 -0.866 0.000 1.351 12 N HN 0.607 nan 8.380 nan 0.000 0.604 13 D N -0.861 119.474 120.400 -0.109 0.000 2.312 13 D HA -0.089 4.547 4.640 -0.007 0.000 0.211 13 D C 1.048 177.351 176.300 0.005 0.000 0.964 13 D CA 0.649 54.637 54.000 -0.020 0.000 0.877 13 D CB -0.075 40.728 40.800 0.005 0.000 0.924 13 D HN 0.265 nan 8.370 nan 0.000 0.515 14 L N -0.297 120.929 121.223 0.006 0.000 2.529 14 L HA 0.302 4.639 4.340 -0.007 0.000 0.223 14 L C 1.962 178.852 176.870 0.033 0.000 1.113 14 L CA 0.995 55.858 54.840 0.038 0.000 0.861 14 L CB -0.044 42.059 42.059 0.074 0.000 1.012 14 L HN 0.374 nan 8.230 nan 0.000 0.461 15 G N -1.831 106.980 108.800 0.019 0.000 2.179 15 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.220 15 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.220 15 G C 0.532 175.450 174.900 0.031 0.000 0.990 15 G CA 0.259 45.373 45.100 0.023 0.000 0.646 15 G HN 0.272 nan 8.290 nan 0.000 0.517 16 S N 1.091 116.820 115.700 0.047 0.000 2.592 16 S HA 0.577 5.043 4.470 -0.007 0.000 0.271 16 S C 0.242 174.834 174.600 -0.013 0.000 1.326 16 S CA -0.340 57.887 58.200 0.045 0.000 1.024 16 S CB 0.923 64.216 63.200 0.155 0.000 0.921 16 S HN 0.464 nan 8.310 nan 0.000 0.527 17 N N 1.360 120.006 118.700 -0.090 0.000 2.335 17 N HA 0.582 5.318 4.740 -0.007 0.000 0.304 17 N C -0.892 174.473 175.510 -0.241 0.000 1.135 17 N CA -0.533 52.473 53.050 -0.074 0.000 0.817 17 N CB 1.840 40.307 38.487 -0.032 0.000 1.294 17 N HN 0.598 nan 8.380 nan 0.000 0.497 18 M N 0.298 119.816 119.600 -0.137 0.000 2.421 18 M HA 0.380 4.856 4.480 -0.007 0.000 0.287 18 M C -1.660 174.595 176.300 -0.076 0.000 1.183 18 M CA -0.296 54.871 55.300 -0.222 0.000 0.916 18 M CB 2.009 34.383 32.600 -0.378 0.000 1.701 18 M HN 0.337 nan 8.290 nan 0.000 0.470 19 T N 5.346 119.836 114.554 -0.107 0.000 2.824 19 T HA 0.666 5.012 4.350 -0.007 0.000 0.282 19 T C -0.810 173.814 174.700 -0.126 0.000 0.993 19 T CA -0.452 61.600 62.100 -0.080 0.000 0.967 19 T CB 1.168 69.992 68.868 -0.074 0.000 0.960 19 T HN 0.557 nan 8.240 nan 0.000 0.441 20 I N 2.016 122.512 120.570 -0.122 0.000 2.509 20 I HA 0.562 4.728 4.170 -0.007 0.000 0.293 20 I C 0.972 177.011 176.117 -0.129 0.000 1.020 20 I CA -0.839 60.347 61.300 -0.191 0.000 1.088 20 I CB 2.051 39.816 38.000 -0.393 0.000 1.267 20 I HN 0.738 nan 8.210 nan 0.000 0.430 21 G N 3.298 112.048 108.800 -0.083 0.000 2.509 21 G HA2 0.605 4.561 3.960 -0.007 0.000 0.269 21 G HA3 0.605 4.561 3.960 -0.007 0.000 0.269 21 G C -0.145 174.729 174.900 -0.043 0.000 1.416 21 G CA -0.467 44.602 45.100 -0.051 0.000 1.052 21 G HN 0.756 nan 8.290 nan 0.000 0.542 22 A N -1.155 121.655 122.820 -0.017 0.000 2.483 22 A HA 0.437 4.753 4.320 -0.007 0.000 0.238 22 A C 0.501 178.106 177.584 0.034 0.000 1.070 22 A CA 0.200 52.233 52.037 -0.007 0.000 0.770 22 A CB 0.002 19.002 19.000 -0.001 0.000 1.008 22 A HN 1.695 nan 8.150 nan 0.000 0.497 23 V N 1.755 121.687 119.914 0.031 0.000 2.383 23 V HA 0.506 4.622 4.120 -0.007 0.000 0.275 23 V C 0.087 176.221 176.094 0.066 0.000 1.036 23 V CA -0.947 61.408 62.300 0.092 0.000 0.889 23 V CB 0.464 32.328 31.823 0.069 0.000 0.985 23 V HN 1.006 nan 8.190 nan 0.000 0.459 24 N N 3.909 122.653 118.700 0.073 0.000 2.327 24 N HA 0.177 4.913 4.740 -0.007 0.000 0.257 24 N C 1.350 176.885 175.510 0.042 0.000 1.281 24 N CA 0.049 53.126 53.050 0.045 0.000 0.942 24 N CB 0.394 38.902 38.487 0.036 0.000 1.199 24 N HN 0.754 nan 8.380 nan 0.000 0.532 25 S N -0.666 115.052 115.700 0.029 0.000 2.420 25 S HA -0.195 4.271 4.470 -0.007 0.000 0.237 25 S C 1.373 175.990 174.600 0.028 0.000 1.023 25 S CA 0.869 59.084 58.200 0.026 0.000 0.991 25 S CB -0.464 62.747 63.200 0.018 0.000 0.792 25 S HN 0.633 nan 8.310 nan 0.000 0.488 26 R N 0.759 121.276 120.500 0.028 0.000 2.310 26 R HA 0.294 4.630 4.340 -0.007 0.000 0.202 26 R C 1.642 177.966 176.300 0.039 0.000 0.933 26 R CA 0.414 56.530 56.100 0.026 0.000 1.054 26 R CB -0.171 30.137 30.300 0.014 0.000 0.985 26 R HN 0.600 nan 8.270 nan 0.000 0.489 27 G N 1.219 110.055 108.800 0.061 0.000 2.176 27 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.253 27 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.253 27 G C -0.240 174.735 174.900 0.125 0.000 0.979 27 G CA -0.084 45.077 45.100 0.102 0.000 0.641 27 G HN 0.406 nan 8.290 nan 0.000 0.530 28 E N -0.159 120.073 120.200 0.054 0.000 2.366 28 E HA 0.601 4.947 4.350 -0.007 0.000 0.266 28 E C 0.043 176.681 176.600 0.064 0.000 1.051 28 E CA -0.059 56.321 56.400 -0.035 0.000 0.884 28 E CB 0.610 30.284 29.700 -0.043 0.000 1.006 28 E HN 0.700 nan 8.360 nan 0.000 0.417 29 F N -1.589 118.359 119.950 -0.003 0.000 2.668 29 F HA 0.662 5.187 4.527 -0.004 0.000 0.309 29 F C -0.811 174.950 175.800 -0.064 0.000 1.117 29 F CA -0.900 57.072 58.000 -0.047 0.000 0.951 29 F CB 1.313 40.255 39.000 -0.096 0.000 1.323 29 F HN 0.182 nan 8.300 nan 0.000 0.451 30 T N 0.056 114.715 114.554 0.175 0.000 2.887 30 T HA 0.943 5.289 4.350 -0.007 0.000 0.292 30 T C -0.385 174.298 174.700 -0.028 0.000 1.087 30 T CA -0.414 61.673 62.100 -0.022 0.000 1.009 30 T CB 1.813 70.645 68.868 -0.059 0.000 1.203 30 T HN 1.344 nan 8.240 nan 0.000 0.518 31 G N -0.047 108.655 108.800 -0.162 0.000 2.427 31 G HA2 0.553 4.509 3.960 -0.007 0.000 0.306 31 G HA3 0.553 4.509 3.960 -0.007 0.000 0.306 31 G C -1.639 173.170 174.900 -0.151 0.000 1.280 31 G CA -0.592 44.421 45.100 -0.144 0.000 0.837 31 G HN 0.747 nan 8.290 nan 0.000 0.482 32 T N -0.243 114.247 114.554 -0.107 0.000 2.876 32 T HA 0.577 4.923 4.350 -0.007 0.000 0.289 32 T C -1.806 172.896 174.700 0.003 0.000 1.014 32 T CA -0.211 61.864 62.100 -0.042 0.000 0.986 32 T CB 1.916 70.773 68.868 -0.019 0.000 1.021 32 T HN 0.498 nan 8.240 nan 0.000 0.458 33 Y N 1.759 122.034 120.300 -0.042 0.000 2.326 33 Y HA 0.488 5.035 4.550 -0.006 0.000 0.331 33 Y C -0.247 175.748 175.900 0.159 0.000 0.962 33 Y CA -0.468 57.653 58.100 0.035 0.000 1.167 33 Y CB 1.299 39.760 38.460 0.002 0.000 1.148 33 Y HN 0.583 nan 8.280 nan 0.000 0.463 34 T N 4.381 118.975 114.554 0.066 0.000 2.771 34 T HA 0.455 4.801 4.350 -0.007 0.000 0.281 34 T C -0.625 174.177 174.700 0.170 0.000 0.982 34 T CA -0.487 61.700 62.100 0.146 0.000 0.978 34 T CB 1.257 70.151 68.868 0.044 0.000 0.930 34 T HN 0.635 nan 8.240 nan 0.000 0.447 35 T N 1.292 115.992 114.554 0.243 0.000 2.916 35 T HA 0.720 5.066 4.350 -0.007 0.000 0.305 35 T C -1.001 173.725 174.700 0.043 0.000 1.119 35 T CA -0.500 61.710 62.100 0.183 0.000 1.008 35 T CB 1.237 70.289 68.868 0.306 0.000 1.129 35 T HN 0.746 nan 8.240 nan 0.000 0.480 36 A N 2.431 125.252 122.820 0.001 0.000 2.269 36 A HA 0.682 4.998 4.320 -0.007 0.000 0.319 36 A C 1.131 178.654 177.584 -0.102 0.000 1.110 36 A CA -0.523 51.484 52.037 -0.050 0.000 0.847 36 A CB 0.868 19.852 19.000 -0.026 0.000 1.161 36 A HN 0.780 nan 8.150 nan 0.000 0.497 37 V N -0.099 119.741 119.914 -0.124 0.000 2.878 37 V HA 0.178 4.294 4.120 -0.007 0.000 0.250 37 V C 1.127 177.169 176.094 -0.086 0.000 1.075 37 V CA 1.916 64.131 62.300 -0.142 0.000 1.096 37 V CB -0.356 31.375 31.823 -0.154 0.000 0.724 37 V HN 1.096 nan 8.190 nan 0.000 0.467 43 E N 0.137 120.301 120.200 -0.060 0.000 2.176 43 E HA 0.440 4.786 4.350 -0.007 0.000 0.194 43 E C -0.423 176.141 176.600 -0.061 0.000 0.947 43 E CA 0.645 57.014 56.400 -0.052 0.000 0.960 43 E CB 0.582 30.264 29.700 -0.030 0.000 1.002 43 E HN 0.184 nan 8.360 nan 0.000 0.479 44 I N 1.144 121.688 120.570 -0.043 0.000 2.530 44 I HA 0.356 4.522 4.170 -0.007 0.000 0.297 44 I C -0.852 175.252 176.117 -0.022 0.000 1.011 44 I CA -0.453 60.830 61.300 -0.028 0.000 1.107 44 I CB 2.020 40.020 38.000 0.000 0.000 1.285 44 I HN -0.046 nan 8.210 nan 0.000 0.436 45 K N 4.977 125.374 120.400 -0.005 0.000 2.427 45 K HA 0.575 4.891 4.320 -0.007 0.000 0.252 45 K C -1.127 175.600 176.600 0.212 0.000 0.931 45 K CA -0.829 55.498 56.287 0.066 0.000 0.793 45 K CB 2.387 34.833 32.500 -0.090 0.000 1.211 45 K HN 0.462 nan 8.250 nan 0.000 0.426 46 E N 1.065 121.400 120.200 0.225 0.000 2.179 46 E HA 0.401 4.747 4.350 -0.007 0.000 0.275 46 E C -0.997 175.765 176.600 0.271 0.000 0.945 46 E CA -0.677 55.859 56.400 0.227 0.000 0.792 46 E CB 2.102 31.880 29.700 0.130 0.000 1.125 46 E HN 0.356 nan 8.360 nan 0.000 0.397 47 S N 2.903 118.758 115.700 0.257 0.000 2.547 47 S HA 0.448 4.914 4.470 -0.007 0.000 0.281 47 S C -2.580 172.034 174.600 0.023 0.000 1.118 47 S CA -1.228 57.061 58.200 0.148 0.000 0.947 47 S CB 1.934 65.222 63.200 0.147 0.000 1.053 47 S HN 0.394 nan 8.310 nan 0.000 0.482 48 P HA 0.398 nan 4.420 nan 0.000 0.274 48 P C -1.166 176.004 177.300 -0.217 0.000 1.231 48 P CA -0.593 62.432 63.100 -0.124 0.000 0.790 48 P CB 0.567 32.222 31.700 -0.075 0.000 0.951 49 L N 0.549 121.568 121.223 -0.341 0.000 2.388 49 L HA 0.662 4.998 4.340 -0.007 0.000 0.264 49 L C -1.194 175.357 176.870 -0.531 0.000 0.998 49 L CA -0.633 54.035 54.840 -0.287 0.000 0.817 49 L CB 1.907 43.860 42.059 -0.176 0.000 1.338 49 L HN 0.477 nan 8.230 nan 0.000 0.414 50 H N 1.127 120.166 119.070 -0.051 0.000 2.759 50 H HA 0.823 5.375 4.556 -0.006 0.000 0.354 50 H C -0.368 174.829 175.328 -0.219 0.000 1.074 50 H CA -0.179 55.781 56.048 -0.147 0.000 1.226 50 H CB 2.592 32.284 29.762 -0.116 0.000 1.648 50 H HN 1.115 nan 8.280 nan 0.000 0.529 51 G N 0.510 108.974 108.800 -0.560 0.000 2.619 51 G HA2 0.525 4.481 3.960 -0.007 0.000 0.305 51 G HA3 0.525 4.481 3.960 -0.007 0.000 0.305 51 G C -1.113 173.168 174.900 -1.031 0.000 1.330 51 G CA -0.598 44.094 45.100 -0.680 0.000 0.789 51 G HN 0.641 nan 8.290 nan 0.000 0.487 52 T N -2.461 111.799 114.554 -0.489 0.000 2.916 52 T HA 0.696 5.042 4.350 -0.007 0.000 0.305 52 T C -1.064 173.798 174.700 0.269 0.000 1.119 52 T CA -0.670 61.343 62.100 -0.145 0.000 1.008 52 T CB 2.545 71.384 68.868 -0.049 0.000 1.129 52 T HN 0.716 nan 8.240 nan 0.000 0.480 53 E N 2.028 122.438 120.200 0.349 0.000 2.191 53 E HA 0.253 4.599 4.350 -0.007 0.000 0.274 53 E C -0.678 176.035 176.600 0.189 0.000 0.948 53 E CA -0.819 55.787 56.400 0.344 0.000 0.802 53 E CB 1.142 31.006 29.700 0.273 0.000 1.137 53 E HN 0.646 nan 8.360 nan 0.000 0.397 54 N N 2.285 121.079 118.700 0.156 0.000 2.488 54 N HA 0.014 4.750 4.740 -0.007 0.000 0.274 54 N C 0.076 175.631 175.510 0.074 0.000 1.111 54 N CA 0.292 53.396 53.050 0.091 0.000 0.974 54 N CB 1.214 39.740 38.487 0.065 0.000 1.089 54 N HN 0.595 nan 8.380 nan 0.000 0.465 55 T N 0.579 115.167 114.554 0.057 0.000 3.085 55 T HA 0.242 4.588 4.350 -0.007 0.000 0.264 55 T C 0.902 175.623 174.700 0.034 0.000 1.019 55 T CA -0.428 61.700 62.100 0.046 0.000 0.910 55 T CB 0.016 68.910 68.868 0.044 0.000 1.059 55 T HN 0.306 nan 8.240 nan 0.000 0.542 56 I N 3.716 124.304 120.570 0.031 0.000 2.587 56 I HA 0.159 4.325 4.170 -0.007 0.000 0.284 56 I C 0.450 176.582 176.117 0.024 0.000 1.134 56 I CA 0.391 61.705 61.300 0.024 0.000 1.410 56 I CB -0.930 37.082 38.000 0.021 0.000 1.392 56 I HN 0.389 nan 8.210 nan 0.000 0.545 57 N N 4.559 123.272 118.700 0.022 0.000 2.878 57 N HA -0.182 4.554 4.740 -0.007 0.000 0.247 57 N C 0.013 175.538 175.510 0.024 0.000 1.021 57 N CA 0.432 53.495 53.050 0.022 0.000 0.873 57 N CB -0.642 37.858 38.487 0.022 0.000 1.128 57 N HN 0.541 nan 8.380 nan 0.000 0.571 58 K N -0.140 120.275 120.400 0.026 0.000 3.213 58 K HA -0.238 4.078 4.320 -0.007 0.000 0.266 58 K C 0.084 176.702 176.600 0.029 0.000 0.911 58 K CA 0.957 57.260 56.287 0.027 0.000 0.684 58 K CB -0.996 31.518 32.500 0.024 0.000 1.402 58 K HN 0.379 nan 8.250 nan 0.000 0.465 59 R N -0.091 120.428 120.500 0.030 0.000 2.679 59 R HA 0.004 4.340 4.340 -0.007 0.000 0.268 59 R C 1.961 178.281 176.300 0.034 0.000 1.044 59 R CA 0.710 56.829 56.100 0.032 0.000 1.105 59 R CB -0.243 30.076 30.300 0.030 0.000 0.989 59 R HN 0.454 nan 8.270 nan 0.000 0.447 60 T N -1.703 112.874 114.554 0.039 0.000 3.067 60 T HA -0.016 4.330 4.350 -0.007 0.000 0.261 60 T C 0.587 175.312 174.700 0.043 0.000 1.110 60 T CA 0.584 62.709 62.100 0.042 0.000 1.113 60 T CB 0.231 69.128 68.868 0.049 0.000 0.917 60 T HN 0.514 nan 8.240 nan 0.000 0.499 61 Q N 2.376 122.196 119.800 0.035 0.000 2.965 61 Q HA 0.333 4.669 4.340 -0.007 0.000 0.288 61 Q C -2.764 173.212 176.000 -0.041 0.000 0.974 61 Q CA -2.116 53.685 55.803 -0.004 0.000 0.849 61 Q CB 1.923 30.678 28.738 0.029 0.000 1.280 61 Q HN 0.416 nan 8.270 nan 0.000 0.441 62 P HA 0.031 nan 4.420 nan 0.000 0.274 62 P C -0.083 177.245 177.300 0.046 0.000 1.237 62 P CA -0.065 63.053 63.100 0.030 0.000 0.793 62 P CB 1.199 32.940 31.700 0.069 0.000 0.977 63 T N -0.752 113.819 114.554 0.029 0.000 2.902 63 T HA 0.708 5.055 4.350 -0.007 0.000 0.280 63 T C -0.098 174.676 174.700 0.123 0.000 0.992 63 T CA -0.361 61.713 62.100 -0.043 0.000 1.015 63 T CB 0.344 69.160 68.868 -0.086 0.000 1.044 63 T HN 0.494 nan 8.240 nan 0.000 0.520 64 F N -2.356 117.616 119.950 0.037 0.000 2.779 64 F HA 0.845 5.369 4.527 -0.005 0.000 0.316 64 F C -0.586 175.298 175.800 0.140 0.000 1.164 64 F CA -1.149 56.929 58.000 0.130 0.000 0.924 64 F CB 1.125 40.245 39.000 0.200 0.000 1.348 64 F HN 0.989 nan 8.300 nan 0.000 0.467 65 G N 0.398 109.476 108.800 0.464 0.000 2.742 65 G HA2 0.698 4.654 3.960 -0.007 0.000 0.296 65 G HA3 0.698 4.654 3.960 -0.007 0.000 0.296 65 G C -2.211 172.942 174.900 0.422 0.000 1.436 65 G CA -0.755 44.503 45.100 0.263 0.000 0.928 65 G HN 1.331 nan 8.290 nan 0.000 0.520 66 F N -1.229 118.874 119.950 0.254 0.000 2.668 66 F HA 0.849 5.372 4.527 -0.006 0.000 0.309 66 F C -0.605 175.273 175.800 0.132 0.000 1.117 66 F CA -1.237 56.843 58.000 0.134 0.000 0.951 66 F CB 1.541 40.648 39.000 0.179 0.000 1.323 66 F HN 0.444 nan 8.300 nan 0.000 0.451 67 T N 1.925 116.644 114.554 0.274 0.000 2.829 67 T HA 0.625 4.971 4.350 -0.007 0.000 0.280 67 T C -0.977 173.766 174.700 0.072 0.000 0.999 67 T CA -0.661 61.512 62.100 0.121 0.000 0.983 67 T CB 1.794 70.691 68.868 0.048 0.000 0.968 67 T HN 0.576 nan 8.240 nan 0.000 0.446 68 V N 3.799 123.635 119.914 -0.130 0.000 2.370 68 V HA 0.361 4.477 4.120 -0.007 0.000 0.283 68 V C 0.454 176.123 176.094 -0.709 0.000 1.023 68 V CA -0.904 61.087 62.300 -0.514 0.000 0.857 68 V CB 1.209 32.424 31.823 -1.014 0.000 0.985 68 V HN 0.894 nan 8.190 nan 0.000 0.443 69 N N 5.067 123.483 118.700 -0.474 0.000 2.767 69 N HA 0.184 4.920 4.740 -0.007 0.000 0.238 69 N C -0.493 174.822 175.510 -0.325 0.000 1.083 69 N CA -0.668 52.197 53.050 -0.309 0.000 0.964 69 N CB 0.341 38.768 38.487 -0.100 0.000 1.252 69 N HN 0.679 nan 8.380 nan 0.000 0.512 70 W N 2.824 124.014 121.300 -0.184 0.000 2.385 70 W HA -0.018 4.638 4.660 -0.007 0.000 0.336 70 W C 1.254 177.556 176.519 -0.361 0.000 1.351 70 W CA -0.739 56.359 57.345 -0.411 0.000 1.295 70 W CB 0.493 29.560 29.460 -0.655 0.000 1.239 70 W HN 0.322 nan 8.180 nan 0.000 0.565 71 K N 2.368 122.747 120.400 -0.035 0.000 2.404 71 K HA 0.102 4.418 4.320 -0.007 0.000 0.194 71 K C 0.567 177.240 176.600 0.122 0.000 1.023 71 K CA 0.243 56.570 56.287 0.066 0.000 1.094 71 K CB -0.156 32.443 32.500 0.164 0.000 0.841 71 K HN 0.512 nan 8.250 nan 0.000 0.523 72 F N -2.046 118.002 119.950 0.162 0.000 2.724 72 F HA 0.440 4.963 4.527 -0.007 0.000 0.310 72 F C 0.088 175.923 175.800 0.059 0.000 1.107 72 F CA -0.936 57.117 58.000 0.089 0.000 1.218 72 F CB -0.134 38.905 39.000 0.065 0.000 1.042 72 F HN -0.136 nan 8.300 nan 0.000 0.540 73 S N -1.088 114.521 115.700 -0.151 0.000 2.643 73 S HA 0.375 4.841 4.470 -0.007 0.000 0.270 73 S C -0.176 174.396 174.600 -0.047 0.000 1.166 73 S CA -0.813 57.341 58.200 -0.077 0.000 0.815 73 S CB 1.577 64.689 63.200 -0.147 0.000 1.139 73 S HN 0.194 nan 8.310 nan 0.000 0.472 74 E N 0.595 120.784 120.200 -0.018 0.000 2.479 74 E HA 0.227 4.573 4.350 -0.007 0.000 0.193 74 E C -0.093 176.517 176.600 0.017 0.000 1.049 74 E CA -0.041 56.359 56.400 -0.000 0.000 0.870 74 E CB 0.392 30.091 29.700 -0.001 0.000 0.944 74 E HN 0.515 nan 8.360 nan 0.000 0.492 75 S N 0.426 116.144 115.700 0.031 0.000 2.632 75 S HA 0.333 4.799 4.470 -0.007 0.000 0.267 75 S C 0.158 174.904 174.600 0.245 0.000 1.276 75 S CA -0.334 57.923 58.200 0.095 0.000 0.998 75 S CB 1.576 64.795 63.200 0.031 0.000 0.953 75 S HN -0.043 nan 8.310 nan 0.000 0.547 76 T N 1.636 116.314 114.554 0.208 0.000 2.912 76 T HA 0.587 4.933 4.350 -0.007 0.000 0.299 76 T C -0.844 173.951 174.700 0.158 0.000 1.052 76 T CA -0.549 61.623 62.100 0.120 0.000 0.996 76 T CB 1.817 70.696 68.868 0.018 0.000 1.070 76 T HN 0.515 nan 8.240 nan 0.000 0.465 77 T N 2.137 116.734 114.554 0.071 0.000 2.861 77 T HA 0.676 5.022 4.350 -0.007 0.000 0.287 77 T C -0.407 174.291 174.700 -0.004 0.000 1.003 77 T CA -0.716 61.434 62.100 0.085 0.000 0.977 77 T CB 1.360 70.360 68.868 0.220 0.000 0.996 77 T HN 0.633 nan 8.240 nan 0.000 0.448 78 V N 0.539 120.429 119.914 -0.040 0.000 2.604 78 V HA 0.876 4.992 4.120 -0.007 0.000 0.305 78 V C -1.366 174.643 176.094 -0.142 0.000 1.043 78 V CA -1.006 61.272 62.300 -0.036 0.000 0.888 78 V CB 1.167 32.973 31.823 -0.029 0.000 0.995 78 V HN 0.703 nan 8.190 nan 0.000 0.429 79 F N 1.653 121.376 119.950 -0.379 0.000 2.508 79 F HA 0.835 5.359 4.527 -0.005 0.000 0.325 79 F C 0.458 176.016 175.800 -0.403 0.000 1.090 79 F CA -0.380 57.373 58.000 -0.412 0.000 0.945 79 F CB 2.430 40.892 39.000 -0.896 0.000 1.156 79 F HN 0.764 nan 8.300 nan 0.000 0.463 80 T N 0.928 115.423 114.554 -0.098 0.000 2.916 80 T HA 0.832 5.178 4.350 -0.007 0.000 0.305 80 T C -0.489 173.987 174.700 -0.373 0.000 1.119 80 T CA -0.212 61.731 62.100 -0.261 0.000 1.008 80 T CB 1.527 70.288 68.868 -0.179 0.000 1.129 80 T HN 1.031 nan 8.240 nan 0.000 0.480 81 G N 1.703 110.019 108.800 -0.808 0.000 2.428 81 G HA2 0.523 4.479 3.960 -0.007 0.000 0.305 81 G HA3 0.523 4.479 3.960 -0.007 0.000 0.305 81 G C -1.979 172.432 174.900 -0.815 0.000 1.260 81 G CA -0.539 44.180 45.100 -0.635 0.000 0.853 81 G HN 0.791 nan 8.290 nan 0.000 0.480 82 Q N -1.281 118.263 119.800 -0.427 0.000 2.359 82 Q HA 0.524 4.860 4.340 -0.007 0.000 0.274 82 Q C -1.246 174.588 176.000 -0.278 0.000 1.074 82 Q CA -0.711 54.839 55.803 -0.422 0.000 0.810 82 Q CB 2.508 30.795 28.738 -0.751 0.000 1.342 82 Q HN 0.759 nan 8.270 nan 0.000 0.427 83 c N 5.344 123.885 118.600 -0.097 0.000 2.322 83 c HA 0.538 5.104 4.570 -0.007 0.000 0.343 83 c C -0.822 173.182 174.090 -0.143 0.000 1.190 83 c CA -0.390 55.915 56.329 -0.039 0.000 1.704 83 c CB -1.644 40.862 42.510 -0.006 0.000 2.293 83 c HN 0.659 nan 8.230 nan 0.000 0.523 84 F N 5.268 125.302 119.950 0.141 0.000 2.457 84 F HA 0.670 5.192 4.527 -0.009 0.000 0.330 84 F C 0.524 176.395 175.800 0.119 0.000 1.069 84 F CA -1.068 57.002 58.000 0.116 0.000 1.009 84 F CB 0.810 39.873 39.000 0.104 0.000 1.276 84 F HN 0.192 nan 8.300 nan 0.000 0.492 85 I N 2.267 123.046 120.570 0.348 0.000 2.439 85 I HA 0.156 4.322 4.170 -0.007 0.000 0.283 85 I C -0.481 175.731 176.117 0.159 0.000 1.023 85 I CA -0.819 60.606 61.300 0.209 0.000 1.100 85 I CB 0.680 38.773 38.000 0.154 0.000 1.238 85 I HN 0.567 nan 8.210 nan 0.000 0.445 86 D N 6.355 126.832 120.400 0.129 0.000 2.356 86 D HA 0.124 4.760 4.640 -0.007 0.000 0.258 86 D C 0.948 177.278 176.300 0.050 0.000 1.279 86 D CA -0.227 53.815 54.000 0.070 0.000 1.016 86 D CB 0.778 41.619 40.800 0.067 0.000 1.107 86 D HN 0.372 nan 8.370 nan 0.000 0.544 87 R N -0.913 119.604 120.500 0.029 0.000 2.189 87 R HA -0.005 4.331 4.340 -0.007 0.000 0.223 87 R C 1.483 177.799 176.300 0.028 0.000 1.092 87 R CA 1.054 57.168 56.100 0.023 0.000 0.989 87 R CB -0.490 29.817 30.300 0.012 0.000 0.876 87 R HN 0.546 nan 8.270 nan 0.000 0.457 88 N N -0.565 118.155 118.700 0.033 0.000 2.422 88 N HA 0.026 4.762 4.740 -0.007 0.000 0.181 88 N C 0.819 176.350 175.510 0.035 0.000 1.080 88 N CA 0.391 53.460 53.050 0.031 0.000 0.893 88 N CB 0.775 39.281 38.487 0.032 0.000 0.973 88 N HN 0.305 nan 8.380 nan 0.000 0.456 89 G N 1.322 110.149 108.800 0.046 0.000 2.176 89 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.232 89 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.232 89 G C -0.169 174.766 174.900 0.059 0.000 0.986 89 G CA -0.279 44.851 45.100 0.049 0.000 0.643 89 G HN 0.217 nan 8.290 nan 0.000 0.522 90 K N 0.804 121.245 120.400 0.069 0.000 2.185 90 K HA 0.485 4.801 4.320 -0.007 0.000 0.271 90 K C 0.138 176.820 176.600 0.137 0.000 1.013 90 K CA -0.357 55.980 56.287 0.083 0.000 0.943 90 K CB 1.206 33.754 32.500 0.080 0.000 0.998 90 K HN 0.362 nan 8.250 nan 0.000 0.468 91 E N 1.206 121.505 120.200 0.164 0.000 2.283 91 E HA 0.264 4.610 4.350 -0.007 0.000 0.278 91 E C -1.163 175.671 176.600 0.390 0.000 1.027 91 E CA -0.520 56.045 56.400 0.275 0.000 0.843 91 E CB 1.768 31.656 29.700 0.314 0.000 1.062 91 E HN 0.134 nan 8.360 nan 0.000 0.401 92 V N 4.979 125.124 119.914 0.386 0.000 2.808 92 V HA 0.364 4.480 4.120 -0.007 0.000 0.308 92 V C -1.601 174.684 176.094 0.318 0.000 1.099 92 V CA -0.684 61.846 62.300 0.383 0.000 0.920 92 V CB 1.454 33.464 31.823 0.311 0.000 1.014 92 V HN 0.535 nan 8.190 nan 0.000 0.425 93 L N 7.010 128.384 121.223 0.251 0.000 2.276 93 L HA 0.615 4.951 4.340 -0.007 0.000 0.286 93 L C -0.285 176.815 176.870 0.383 0.000 1.024 93 L CA -0.747 54.224 54.840 0.218 0.000 0.826 93 L CB 1.434 43.468 42.059 -0.042 0.000 1.211 93 L HN 0.445 nan 8.230 nan 0.000 0.422 94 K N 3.307 123.931 120.400 0.372 0.000 2.253 94 K HA 0.449 4.765 4.320 -0.007 0.000 0.277 94 K C 0.074 176.839 176.600 0.275 0.000 1.053 94 K CA -0.208 56.286 56.287 0.344 0.000 0.892 94 K CB 1.730 34.476 32.500 0.410 0.000 1.102 94 K HN 0.703 nan 8.250 nan 0.000 0.469 95 T N -0.113 114.639 114.554 0.331 0.000 2.901 95 T HA 0.736 5.082 4.350 -0.007 0.000 0.293 95 T C -0.019 174.816 174.700 0.224 0.000 1.084 95 T CA -0.940 61.339 62.100 0.297 0.000 1.008 95 T CB 1.616 70.829 68.868 0.575 0.000 1.170 95 T HN 0.354 nan 8.240 nan 0.000 0.509 96 M N 2.066 121.726 119.600 0.100 0.000 2.518 96 M HA 0.590 5.066 4.480 -0.007 0.000 0.300 96 M C -1.446 174.787 176.300 -0.112 0.000 1.175 96 M CA -0.744 54.498 55.300 -0.097 0.000 0.890 96 M CB 2.662 35.172 32.600 -0.151 0.000 1.710 96 M HN 0.846 nan 8.290 nan 0.000 0.453 97 W N 2.183 123.334 121.300 -0.248 0.000 3.031 97 W HA 0.777 5.433 4.660 -0.008 0.000 0.337 97 W C -2.618 173.725 176.519 -0.292 0.000 1.187 97 W CA -0.994 56.074 57.345 -0.462 0.000 1.166 97 W CB 0.897 29.742 29.460 -1.025 0.000 1.437 97 W HN 0.505 nan 8.180 nan 0.000 0.551 98 L N 3.251 124.555 121.223 0.135 0.000 2.362 98 L HA 0.431 4.767 4.340 -0.007 0.000 0.275 98 L C -0.857 176.161 176.870 0.246 0.000 0.998 98 L CA -1.075 53.855 54.840 0.150 0.000 0.820 98 L CB 1.918 43.990 42.059 0.022 0.000 1.270 98 L HN 0.280 nan 8.230 nan 0.000 0.415 99 L N 4.317 125.735 121.223 0.325 0.000 2.294 99 L HA 0.507 4.843 4.340 -0.007 0.000 0.283 99 L C -0.323 176.613 176.870 0.109 0.000 1.015 99 L CA -0.370 54.583 54.840 0.188 0.000 0.831 99 L CB 1.130 43.277 42.059 0.147 0.000 1.217 99 L HN 0.512 nan 8.230 nan 0.000 0.420 100 R N 3.294 123.841 120.500 0.079 0.000 2.229 100 R HA 0.615 4.951 4.340 -0.007 0.000 0.328 100 R C -0.694 175.620 176.300 0.024 0.000 1.009 100 R CA 0.045 56.169 56.100 0.039 0.000 0.864 100 R CB 0.835 31.153 30.300 0.030 0.000 1.085 100 R HN 0.764 nan 8.270 nan 0.000 0.453 101 S N 1.742 117.437 115.700 -0.008 0.000 2.646 101 S HA 0.330 4.796 4.470 -0.007 0.000 0.276 101 S C -0.641 173.942 174.600 -0.028 0.000 1.222 101 S CA -0.633 57.552 58.200 -0.025 0.000 1.014 101 S CB 1.442 64.612 63.200 -0.051 0.000 0.991 101 S HN 0.664 nan 8.310 nan 0.000 0.533 102 S N 1.589 117.273 115.700 -0.026 0.000 2.475 102 S HA 0.549 5.015 4.470 -0.007 0.000 0.281 102 S C -0.350 174.228 174.600 -0.036 0.000 1.198 102 S CA -0.765 57.421 58.200 -0.024 0.000 1.063 102 S CB -0.189 63.003 63.200 -0.013 0.000 0.972 102 S HN 0.601 nan 8.310 nan 0.000 0.486 103 V N 3.497 123.387 119.914 -0.039 0.000 2.769 103 V HA 0.623 4.739 4.120 -0.007 0.000 0.312 103 V C 0.515 176.594 176.094 -0.025 0.000 1.058 103 V CA -0.901 61.371 62.300 -0.046 0.000 0.952 103 V CB 1.733 33.514 31.823 -0.071 0.000 1.019 103 V HN 0.840 nan 8.190 nan 0.000 0.445 104 N N 1.105 119.794 118.700 -0.018 0.000 2.422 104 N HA 0.073 4.809 4.740 -0.007 0.000 0.181 104 N C -0.060 175.450 175.510 0.000 0.000 1.080 104 N CA 0.667 53.713 53.050 -0.007 0.000 0.893 104 N CB 0.315 38.800 38.487 -0.004 0.000 0.973 104 N HN 0.922 nan 8.380 nan 0.000 0.456 105 D N 0.080 120.481 120.400 0.002 0.000 2.879 105 D HA 0.140 4.776 4.640 -0.007 0.000 0.236 105 D C 0.667 176.980 176.300 0.022 0.000 1.171 105 D CA -0.537 53.472 54.000 0.015 0.000 0.868 105 D CB 2.357 43.172 40.800 0.024 0.000 1.598 105 D HN -0.168 nan 8.370 nan 0.000 0.497 106 I N 2.734 123.321 120.570 0.028 0.000 2.530 106 I HA -0.131 4.035 4.170 -0.007 0.000 0.257 106 I C 1.834 177.993 176.117 0.070 0.000 1.179 106 I CA 1.507 62.830 61.300 0.038 0.000 1.440 106 I CB 0.140 38.160 38.000 0.033 0.000 1.087 106 I HN 0.555 nan 8.210 nan 0.000 0.440 107 G N -0.285 108.563 108.800 0.081 0.000 2.509 107 G HA2 -0.179 3.777 3.960 -0.007 0.000 0.218 107 G HA3 -0.179 3.777 3.960 -0.007 0.000 0.218 107 G C 1.068 176.104 174.900 0.228 0.000 1.124 107 G CA 0.626 45.807 45.100 0.134 0.000 0.776 107 G HN 0.407 nan 8.290 nan 0.000 0.547 108 D N 0.011 120.481 120.400 0.117 0.000 2.349 108 D HA 0.027 4.663 4.640 -0.007 0.000 0.214 108 D C 1.409 177.601 176.300 -0.180 0.000 1.063 108 D CA 0.036 54.030 54.000 -0.011 0.000 0.847 108 D CB 0.401 41.159 40.800 -0.071 0.000 0.933 108 D HN 0.240 nan 8.370 nan 0.000 0.513 109 D N 1.184 121.578 120.400 -0.010 0.000 2.158 109 D HA -0.194 4.442 4.640 -0.007 0.000 0.197 109 D C 2.153 178.422 176.300 -0.051 0.000 0.995 109 D CA 1.130 55.115 54.000 -0.025 0.000 0.846 109 D CB -0.132 40.697 40.800 0.049 0.000 0.941 109 D HN 0.356 nan 8.370 nan 0.000 0.456 110 W N 1.856 123.157 121.300 0.002 0.000 2.341 110 W HA -0.187 4.470 4.660 -0.006 0.000 0.283 110 W C 0.919 177.439 176.519 0.002 0.000 1.215 110 W CA 1.248 58.593 57.345 0.000 0.000 1.211 110 W CB -0.838 28.621 29.460 -0.001 0.000 1.131 110 W HN 0.213 nan 8.180 nan 0.000 0.552 111 K N 0.208 120.011 120.400 -0.995 0.000 2.440 111 K HA 0.551 4.867 4.320 -0.007 0.000 0.206 111 K C 1.439 177.782 176.600 -0.428 0.000 1.025 111 K CA 0.529 56.290 56.287 -0.878 0.000 1.135 111 K CB 0.149 31.710 32.500 -1.565 0.000 0.856 111 K HN -0.042 nan 8.250 nan 0.000 0.502 112 A N 0.982 123.634 122.820 -0.281 0.000 2.275 112 A HA 0.116 4.432 4.320 -0.007 0.000 0.212 112 A C 0.140 177.678 177.584 -0.077 0.000 1.201 112 A CA 0.145 52.087 52.037 -0.158 0.000 0.843 112 A CB 0.076 19.004 19.000 -0.120 0.000 0.873 112 A HN 0.251 nan 8.150 nan 0.000 0.492 113 T N 0.808 115.328 114.554 -0.057 0.000 2.809 113 T HA 0.506 4.852 4.350 -0.007 0.000 0.284 113 T C -0.271 174.435 174.700 0.010 0.000 0.992 113 T CA -0.480 61.617 62.100 -0.007 0.000 0.957 113 T CB 1.421 70.289 68.868 -0.000 0.000 0.942 113 T HN 0.363 nan 8.240 nan 0.000 0.439 114 R N 1.260 121.798 120.500 0.065 0.000 2.720 114 R HA 0.838 5.174 4.340 -0.007 0.000 0.272 114 R C -0.923 175.409 176.300 0.054 0.000 0.991 114 R CA -0.895 55.260 56.100 0.091 0.000 1.010 114 R CB 1.992 32.413 30.300 0.200 0.000 1.141 114 R HN 0.403 nan 8.270 nan 0.000 0.494 115 V N 0.594 120.405 119.914 -0.172 0.000 2.876 115 V HA 0.922 5.038 4.120 -0.007 0.000 0.312 115 V C -0.625 174.840 176.094 -1.048 0.000 1.085 115 V CA -0.129 61.848 62.300 -0.538 0.000 0.945 115 V CB 1.994 33.621 31.823 -0.326 0.000 1.017 115 V HN 0.947 nan 8.190 nan 0.000 0.428 116 G N 4.295 112.010 108.800 -1.809 0.000 2.489 116 G HA2 0.609 4.565 3.960 -0.007 0.000 0.305 116 G HA3 0.609 4.565 3.960 -0.007 0.000 0.305 116 G C -1.515 172.609 174.900 -1.293 0.000 1.311 116 G CA -0.112 44.081 45.100 -1.512 0.000 0.813 116 G HN 1.480 nan 8.290 nan 0.000 0.480 117 I N -2.775 117.521 120.570 -0.457 0.000 3.108 117 I HA 0.885 5.051 4.170 -0.007 0.000 0.312 117 I C -0.971 175.351 176.117 0.341 0.000 1.095 117 I CA -1.258 59.995 61.300 -0.079 0.000 1.000 117 I CB 2.654 40.644 38.000 -0.017 0.000 1.229 117 I HN 0.525 nan 8.210 nan 0.000 0.454 118 N N 2.109 121.033 118.700 0.374 0.000 2.452 118 N HA 0.571 5.307 4.740 -0.007 0.000 0.277 118 N C -1.728 173.908 175.510 0.209 0.000 1.078 118 N CA -0.537 52.696 53.050 0.305 0.000 0.947 118 N CB 2.495 41.285 38.487 0.504 0.000 1.655 118 N HN 0.516 nan 8.380 nan 0.000 0.490 119 I N 2.646 123.228 120.570 0.020 0.000 2.406 119 I HA 0.442 4.608 4.170 -0.007 0.000 0.290 119 I C -1.054 175.050 176.117 -0.023 0.000 0.999 119 I CA -0.531 60.839 61.300 0.116 0.000 1.124 119 I CB 0.896 38.967 38.000 0.119 0.000 1.289 119 I HN 0.315 nan 8.210 nan 0.000 0.441 120 F N 3.439 123.512 119.950 0.204 0.000 2.480 120 F HA 0.591 5.114 4.527 -0.008 0.000 0.329 120 F C 0.638 176.659 175.800 0.368 0.000 1.091 120 F CA -0.545 57.595 58.000 0.233 0.000 0.972 120 F CB 2.161 41.223 39.000 0.104 0.000 1.150 120 F HN 0.363 nan 8.300 nan 0.000 0.467 121 T N -0.212 114.693 114.554 0.586 0.000 2.916 121 T HA 0.553 4.899 4.350 -0.007 0.000 0.292 121 T C -0.273 174.639 174.700 0.352 0.000 1.055 121 T CA -1.296 61.088 62.100 0.473 0.000 1.009 121 T CB 1.573 70.580 68.868 0.233 0.000 1.118 121 T HN 0.290 nan 8.240 nan 0.000 0.497 122 R N 0.921 121.417 120.500 -0.006 0.000 2.570 122 R HA 0.347 4.684 4.340 -0.007 0.000 0.277 122 R C -0.112 176.081 176.300 -0.178 0.000 1.039 122 R CA -0.573 55.296 56.100 -0.386 0.000 1.065 122 R CB 0.158 30.186 30.300 -0.453 0.000 0.964 122 R HN 0.639 nan 8.270 nan 0.000 0.428 123 L N 0.000 121.096 121.223 -0.212 0.000 2.949 123 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 123 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 123 L CB 0.000 42.015 42.059 -0.074 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502