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 3mrz_1_N DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 175.881 176.300 -0.699 0.000 0.893 2 R CA 0.000 55.911 56.100 -0.314 0.000 0.921 2 R CB 0.000 30.113 30.300 -0.311 0.000 0.687 3 H N 0.777 119.849 119.070 0.002 0.000 2.845 3 H HA -0.203 4.353 4.556 0.000 0.000 0.296 3 H C 0.223 175.552 175.328 0.003 0.000 1.116 3 H CA 1.134 57.183 56.048 0.003 0.000 1.162 3 H CB -1.199 28.565 29.762 0.003 0.000 1.338 3 H HN 0.341 nan 8.280 nan 0.000 0.370 4 L N 0.630 121.798 121.223 -0.092 0.000 2.591 4 L HA 0.162 4.502 4.340 0.000 0.000 0.228 4 L C 1.623 178.488 176.870 -0.008 0.000 1.133 4 L CA 0.758 55.571 54.840 -0.044 0.000 0.880 4 L CB -0.085 41.929 42.059 -0.075 0.000 1.033 4 L HN -0.047 nan 8.230 nan 0.000 0.450 5 K N -0.212 120.192 120.400 0.007 0.000 2.442 5 K HA -0.041 4.279 4.320 0.000 0.000 0.200 5 K C 1.187 177.797 176.600 0.017 0.000 1.045 5 K CA 0.855 57.150 56.287 0.012 0.000 0.937 5 K CB -0.803 31.711 32.500 0.023 0.000 0.757 5 K HN 0.644 nan 8.250 nan 0.000 0.474 6 S N -1.107 114.608 115.700 0.025 0.000 2.623 6 S HA 0.536 5.006 4.470 0.000 0.000 0.278 6 S C 0.729 175.338 174.600 0.015 0.000 1.148 6 S CA -0.695 57.520 58.200 0.024 0.000 1.028 6 S CB 0.766 63.988 63.200 0.037 0.000 1.145 6 S HN 0.143 nan 8.310 nan 0.000 0.523 7 G N 0.297 109.105 108.800 0.013 0.000 2.325 7 G HA2 0.512 4.472 3.960 0.000 0.000 0.298 7 G HA3 0.512 4.472 3.960 0.000 0.000 0.298 7 G C -0.016 174.891 174.900 0.011 0.000 1.134 7 G CA -0.472 44.632 45.100 0.007 0.000 0.876 7 G HN 1.169 nan 8.290 nan 0.000 0.452 8 R N 0.669 121.176 120.500 0.011 0.000 3.541 8 R HA -0.204 4.136 4.340 0.000 0.000 0.594 8 R C -0.701 175.615 176.300 0.027 0.000 0.241 8 R CA 1.034 57.145 56.100 0.018 0.000 1.834 8 R CB -0.658 29.654 30.300 0.020 0.000 0.914 8 R HN 0.733 nan 8.270 nan 0.000 0.604 9 K N 0.606 121.029 120.400 0.037 0.000 2.532 9 K HA 0.706 5.026 4.320 0.000 0.000 0.265 9 K C -1.745 174.889 176.600 0.056 0.000 0.948 9 K CA -0.924 55.385 56.287 0.038 0.000 0.842 9 K CB 1.937 34.449 32.500 0.021 0.000 1.392 9 K HN 0.490 nan 8.250 nan 0.000 0.436 10 L N 0.330 121.580 121.223 0.045 0.000 2.582 10 L HA 0.497 4.837 4.340 0.000 0.000 0.257 10 L C -0.330 176.531 176.870 -0.014 0.000 0.974 10 L CA -0.742 54.123 54.840 0.040 0.000 0.851 10 L CB 1.476 43.599 42.059 0.106 0.000 1.424 10 L HN 0.833 nan 8.230 nan 0.000 0.412 11 N N 0.730 119.388 118.700 -0.071 0.000 2.604 11 N HA 0.655 5.395 4.740 0.000 0.000 0.297 11 N C -0.454 174.947 175.510 -0.182 0.000 1.266 11 N CA -0.338 52.647 53.050 -0.109 0.000 0.961 11 N CB 1.430 39.843 38.487 -0.125 0.000 1.166 11 N HN 0.641 nan 8.380 nan 0.000 0.601 12 R N -1.566 118.800 120.500 -0.223 0.000 3.876 12 R HA -0.242 4.098 4.340 0.000 0.000 0.488 12 R C 0.569 176.758 176.300 -0.185 0.000 0.241 12 R CA 1.291 57.183 56.100 -0.348 0.000 1.529 12 R CB -1.139 28.740 30.300 -0.702 0.000 1.077 12 R HN 0.885 nan 8.270 nan 0.000 0.529 13 H N -0.925 118.121 119.070 -0.040 0.000 3.497 13 H HA 0.287 4.843 4.556 0.000 0.000 0.208 13 H C 1.457 176.807 175.328 0.035 0.000 1.373 13 H CA 0.491 56.547 56.048 0.013 0.000 1.502 13 H CB -0.383 29.399 29.762 0.035 0.000 1.556 13 H HN 0.616 nan 8.280 nan 0.000 0.911 14 S N -0.815 115.038 115.700 0.256 0.000 3.142 14 S HA -0.032 4.438 4.470 0.000 0.000 0.223 14 S C 2.190 176.882 174.600 0.154 0.000 0.939 14 S CA 0.172 58.469 58.200 0.161 0.000 0.826 14 S CB -0.853 62.438 63.200 0.150 0.000 0.823 14 S HN 0.623 nan 8.310 nan 0.000 0.612 15 S N 1.903 117.748 115.700 0.241 0.000 2.420 15 S HA -0.250 4.220 4.470 0.000 0.000 0.237 15 S C 1.870 176.534 174.600 0.107 0.000 1.023 15 S CA 1.507 59.809 58.200 0.169 0.000 0.991 15 S CB -1.148 62.159 63.200 0.178 0.000 0.792 15 S HN 0.655 nan 8.310 nan 0.000 0.488 16 H N 3.438 122.448 119.070 -0.100 0.000 2.268 16 H HA -0.003 4.553 4.556 0.000 0.000 0.304 16 H C 2.464 177.652 175.328 -0.233 0.000 1.064 16 H CA 2.192 58.076 56.048 -0.273 0.000 1.316 16 H CB -0.400 28.914 29.762 -0.747 0.000 1.386 16 H HN 0.656 nan 8.280 nan 0.000 0.496 17 R N 0.864 121.340 120.500 -0.041 0.000 2.105 17 R HA -0.085 4.255 4.340 0.000 0.000 0.239 17 R C 2.481 178.741 176.300 -0.067 0.000 1.135 17 R CA 1.537 57.558 56.100 -0.133 0.000 0.967 17 R CB -0.729 29.510 30.300 -0.102 0.000 0.861 17 R HN 0.263 nan 8.270 nan 0.000 0.442 18 L N 1.128 122.394 121.223 0.072 0.000 1.976 18 L HA -0.063 4.277 4.340 0.000 0.000 0.209 18 L C 2.392 179.285 176.870 0.039 0.000 1.071 18 L CA 2.451 57.370 54.840 0.132 0.000 0.746 18 L CB -1.336 40.789 42.059 0.112 0.000 0.890 18 L HN 0.425 nan 8.230 nan 0.000 0.432 19 A N -0.191 122.632 122.820 0.004 0.000 2.076 19 A HA -0.230 4.090 4.320 0.000 0.000 0.220 19 A C 2.171 179.708 177.584 -0.078 0.000 1.160 19 A CA 1.672 53.691 52.037 -0.031 0.000 0.653 19 A CB -0.714 18.254 19.000 -0.053 0.000 0.801 19 A HN 0.561 nan 8.150 nan 0.000 0.455 20 L N -1.263 119.890 121.223 -0.117 0.000 1.994 20 L HA -0.131 4.209 4.340 0.000 0.000 0.208 20 L C 2.271 178.967 176.870 -0.290 0.000 1.071 20 L CA 2.028 56.746 54.840 -0.203 0.000 0.745 20 L CB -1.017 40.869 42.059 -0.289 0.000 0.892 20 L HN 0.476 nan 8.230 nan 0.000 0.431 21 Y N 0.007 120.129 120.300 -0.297 0.000 2.128 21 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 21 Y C 2.748 178.327 175.900 -0.535 0.000 1.154 21 Y CA 1.828 59.585 58.100 -0.572 0.000 1.149 21 Y CB -0.371 37.432 38.460 -1.096 0.000 0.976 21 Y HN 0.155 nan 8.280 nan 0.000 0.505 22 R N -0.011 120.355 120.500 -0.223 0.000 2.091 22 R HA -0.178 4.162 4.340 0.000 0.000 0.238 22 R C 1.888 178.197 176.300 0.014 0.000 1.136 22 R CA 1.528 57.623 56.100 -0.009 0.000 0.959 22 R CB -0.385 29.948 30.300 0.057 0.000 0.856 22 R HN 0.369 nan 8.270 nan 0.000 0.437 23 N N 0.761 119.442 118.700 -0.032 0.000 2.142 23 N HA -0.148 4.592 4.740 0.000 0.000 0.186 23 N C 1.754 177.264 175.510 0.000 0.000 1.023 23 N CA 1.267 54.308 53.050 -0.016 0.000 0.852 23 N CB -0.115 38.347 38.487 -0.041 0.000 0.998 23 N HN 0.372 nan 8.380 nan 0.000 0.424 24 Q N 0.037 119.823 119.800 -0.022 0.000 2.123 24 Q HA 0.108 4.448 4.340 0.000 0.000 0.199 24 Q C 1.974 178.012 176.000 0.062 0.000 0.966 24 Q CA 1.082 56.890 55.803 0.008 0.000 0.845 24 Q CB -0.039 28.687 28.738 -0.020 0.000 0.907 24 Q HN 0.356 nan 8.270 nan 0.000 0.439 25 A N 1.634 124.511 122.820 0.094 0.000 1.898 25 A HA -0.179 4.141 4.320 0.000 0.000 0.216 25 A C 1.960 179.615 177.584 0.119 0.000 1.181 25 A CA 1.210 53.346 52.037 0.165 0.000 0.620 25 A CB -0.223 18.981 19.000 0.340 0.000 0.819 25 A HN 0.143 nan 8.150 nan 0.000 0.442 26 K N -0.089 120.371 120.400 0.099 0.000 1.991 26 K HA -0.116 4.204 4.320 0.000 0.000 0.212 26 K C 2.304 178.945 176.600 0.068 0.000 1.049 26 K CA 1.784 58.114 56.287 0.073 0.000 0.932 26 K CB -0.289 32.247 32.500 0.060 0.000 0.717 26 K HN 0.423 nan 8.250 nan 0.000 0.441 27 S N 1.339 117.089 115.700 0.084 0.000 2.423 27 S HA -0.054 4.416 4.470 0.000 0.000 0.231 27 S C 1.640 176.332 174.600 0.153 0.000 1.014 27 S CA 0.536 58.818 58.200 0.136 0.000 0.965 27 S CB -0.082 63.197 63.200 0.131 0.000 0.785 27 S HN 0.249 nan 8.310 nan 0.000 0.495 28 L N 1.482 122.769 121.223 0.107 0.000 2.109 28 L HA 0.098 4.438 4.340 0.000 0.000 0.207 28 L C 1.590 178.507 176.870 0.079 0.000 1.086 28 L CA 1.586 56.486 54.840 0.101 0.000 0.760 28 L CB -0.726 41.388 42.059 0.091 0.000 0.910 28 L HN 0.351 nan 8.230 nan 0.000 0.437 29 L N -0.951 120.305 121.223 0.055 0.000 2.478 29 L HA -0.088 4.253 4.340 0.000 0.000 0.223 29 L C 2.152 179.018 176.870 -0.007 0.000 1.140 29 L CA 0.555 55.408 54.840 0.022 0.000 0.842 29 L CB -0.538 41.525 42.059 0.007 0.000 0.953 29 L HN 0.215 nan 8.230 nan 0.000 0.452 30 T N -2.377 112.161 114.554 -0.028 0.000 2.939 30 T HA -0.001 4.349 4.350 0.000 0.000 0.254 30 T C 1.612 176.134 174.700 -0.296 0.000 1.041 30 T CA 0.772 62.768 62.100 -0.172 0.000 1.142 30 T CB 0.061 68.793 68.868 -0.226 0.000 0.874 30 T HN 0.347 nan 8.240 nan 0.000 0.452 31 H N -0.779 118.308 119.070 0.029 0.000 2.885 31 H HA 0.312 4.868 4.556 0.000 0.000 0.260 31 H C 2.125 177.474 175.328 0.036 0.000 0.985 31 H CA 0.694 56.759 56.048 0.029 0.000 1.210 31 H CB 0.683 30.460 29.762 0.024 0.000 1.466 31 H HN 0.508 nan 8.280 nan 0.000 0.493 32 G N 1.618 110.498 108.800 0.135 0.000 2.779 32 G HA2 -0.347 3.613 3.960 0.000 0.000 0.230 32 G HA3 -0.347 3.613 3.960 0.000 0.000 0.230 32 G C 0.481 175.444 174.900 0.106 0.000 1.243 32 G CA 0.448 45.614 45.100 0.110 0.000 0.769 32 G HN 0.303 nan 8.290 nan 0.000 0.516 33 R N 0.635 121.200 120.500 0.108 0.000 2.288 33 R HA 0.701 5.041 4.340 0.000 0.000 0.326 33 R C -0.376 175.960 176.300 0.060 0.000 0.959 33 R CA -0.305 55.840 56.100 0.076 0.000 0.834 33 R CB 1.068 31.404 30.300 0.060 0.000 1.157 33 R HN 0.262 nan 8.270 nan 0.000 0.470 34 I N 2.590 123.190 120.570 0.049 0.000 2.447 34 I HA 0.253 4.423 4.170 0.000 0.000 0.287 34 I C 0.253 176.380 176.117 0.016 0.000 1.023 34 I CA -0.719 60.597 61.300 0.028 0.000 1.083 34 I CB 1.771 39.797 38.000 0.043 0.000 1.245 34 I HN 0.586 nan 8.210 nan 0.000 0.434 35 T N 2.010 116.563 114.554 -0.001 0.000 2.889 35 T HA 0.715 5.065 4.350 0.000 0.000 0.291 35 T C 0.026 174.722 174.700 -0.007 0.000 0.995 35 T CA -0.394 61.705 62.100 -0.002 0.000 1.092 35 T CB 2.314 71.177 68.868 -0.008 0.000 0.954 35 T HN 0.740 nan 8.240 nan 0.000 0.506 36 T N 0.631 115.182 114.554 -0.005 0.000 2.677 36 T HA 0.502 4.852 4.350 0.000 0.000 0.305 36 T C -0.406 174.287 174.700 -0.011 0.000 1.569 36 T CA -0.145 61.948 62.100 -0.012 0.000 0.984 36 T CB 0.885 69.744 68.868 -0.014 0.000 1.629 36 T HN 1.225 nan 8.240 nan 0.000 0.494 37 T N 0.879 115.422 114.554 -0.019 0.000 2.937 37 T HA 0.228 4.578 4.350 0.000 0.000 0.316 37 T C 1.743 176.438 174.700 -0.009 0.000 1.079 37 T CA 0.225 62.315 62.100 -0.018 0.000 1.131 37 T CB 0.362 69.213 68.868 -0.028 0.000 1.000 37 T HN 0.457 nan 8.240 nan 0.000 0.549 38 V N 4.211 124.122 119.914 -0.006 0.000 2.252 38 V HA -0.108 4.012 4.120 0.000 0.000 0.249 38 V C -0.279 175.818 176.094 0.005 0.000 1.056 38 V CA 1.951 64.252 62.300 0.001 0.000 1.022 38 V CB -1.795 30.028 31.823 0.001 0.000 0.641 38 V HN 0.768 nan 8.190 nan 0.000 0.445 39 P HA -0.138 nan 4.420 nan 0.000 0.214 39 P C 1.666 178.973 177.300 0.013 0.000 1.162 39 P CA 1.428 64.531 63.100 0.005 0.000 0.879 39 P CB -0.117 31.579 31.700 -0.008 0.000 0.786 40 K N -0.356 120.038 120.400 -0.010 0.000 2.089 40 K HA -0.181 4.139 4.320 0.000 0.000 0.210 40 K C 2.138 178.755 176.600 0.028 0.000 1.048 40 K CA 1.737 58.012 56.287 -0.020 0.000 0.926 40 K CB -0.791 31.672 32.500 -0.062 0.000 0.714 40 K HN 0.059 nan 8.250 nan 0.000 0.448 41 A N 1.965 124.801 122.820 0.027 0.000 1.877 41 A HA -0.225 4.095 4.320 0.000 0.000 0.216 41 A C 1.919 179.542 177.584 0.066 0.000 1.186 41 A CA 1.706 53.770 52.037 0.045 0.000 0.620 41 A CB -0.356 18.663 19.000 0.031 0.000 0.822 41 A HN 0.229 nan 8.150 nan 0.000 0.443 42 K N -0.686 119.748 120.400 0.057 0.000 2.063 42 K HA -0.181 4.139 4.320 0.000 0.000 0.208 42 K C 1.971 178.622 176.600 0.085 0.000 1.048 42 K CA 1.713 58.035 56.287 0.059 0.000 0.928 42 K CB -0.151 32.374 32.500 0.042 0.000 0.713 42 K HN 0.415 nan 8.250 nan 0.000 0.442 43 E N 0.879 121.154 120.200 0.125 0.000 2.112 43 E HA -0.065 4.285 4.350 0.000 0.000 0.190 43 E C 1.689 178.430 176.600 0.234 0.000 0.979 43 E CA 0.348 56.861 56.400 0.189 0.000 0.814 43 E CB -0.090 29.809 29.700 0.332 0.000 0.762 43 E HN 0.092 nan 8.360 nan 0.000 0.460 44 L N 1.081 122.456 121.223 0.254 0.000 2.265 44 L HA -0.119 4.221 4.340 0.000 0.000 0.215 44 L C 2.138 179.128 176.870 0.200 0.000 1.117 44 L CA 1.523 56.513 54.840 0.252 0.000 0.782 44 L CB -0.375 41.781 42.059 0.161 0.000 0.914 44 L HN 0.132 nan 8.230 nan 0.000 0.441 45 R N -0.142 120.442 120.500 0.139 0.000 2.070 45 R HA -0.140 4.200 4.340 0.000 0.000 0.232 45 R C 2.152 178.515 176.300 0.104 0.000 1.138 45 R CA 1.797 57.959 56.100 0.103 0.000 0.936 45 R CB -0.621 29.722 30.300 0.071 0.000 0.839 45 R HN 0.386 nan 8.270 nan 0.000 0.429 46 G N -0.358 108.497 108.800 0.091 0.000 2.443 46 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 46 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 46 G C 1.239 176.186 174.900 0.079 0.000 1.131 46 G CA 0.313 45.451 45.100 0.063 0.000 0.775 46 G HN 0.402 nan 8.290 nan 0.000 0.547 47 F N 0.941 120.865 119.950 -0.043 0.000 2.128 47 F HA -0.007 4.520 4.527 -0.000 0.000 0.295 47 F C 2.659 178.477 175.800 0.030 0.000 1.100 47 F CA 1.179 59.146 58.000 -0.054 0.000 1.260 47 F CB -0.146 38.790 39.000 -0.107 0.000 1.009 47 F HN -0.009 nan 8.300 nan 0.000 0.476 48 V N 0.614 120.663 119.914 0.225 0.000 2.295 48 V HA -0.315 3.805 4.120 0.000 0.000 0.246 48 V C 1.987 178.067 176.094 -0.025 0.000 1.049 48 V CA 2.288 64.647 62.300 0.100 0.000 1.024 48 V CB -0.736 31.159 31.823 0.119 0.000 0.648 48 V HN 0.270 nan 8.190 nan 0.000 0.447 49 D N -0.955 119.465 120.400 0.033 0.000 2.158 49 D HA -0.229 4.411 4.640 0.000 0.000 0.197 49 D C 1.997 178.299 176.300 0.003 0.000 0.995 49 D CA 1.859 55.903 54.000 0.073 0.000 0.846 49 D CB -0.353 40.547 40.800 0.167 0.000 0.941 49 D HN 0.703 nan 8.370 nan 0.000 0.456 50 H N 0.126 119.122 119.070 -0.124 0.000 2.357 50 H HA 0.026 4.582 4.556 0.000 0.000 0.301 50 H C 2.076 177.284 175.328 -0.201 0.000 1.082 50 H CA 1.185 57.135 56.048 -0.163 0.000 1.342 50 H CB -0.315 29.301 29.762 -0.243 0.000 1.389 50 H HN 0.073 nan 8.280 nan 0.000 0.511 51 L N -0.152 120.894 121.223 -0.294 0.000 2.083 51 L HA -0.161 4.179 4.340 0.000 0.000 0.209 51 L C 2.179 178.820 176.870 -0.381 0.000 1.083 51 L CA 0.569 55.208 54.840 -0.334 0.000 0.752 51 L CB -0.345 41.573 42.059 -0.235 0.000 0.899 51 L HN 0.364 nan 8.230 nan 0.000 0.433 52 I N -0.499 119.839 120.570 -0.386 0.000 2.113 52 I HA -0.322 3.848 4.170 0.000 0.000 0.238 52 I C 2.610 178.350 176.117 -0.628 0.000 1.070 52 I CA 1.703 62.679 61.300 -0.539 0.000 1.332 52 I CB -1.535 36.053 38.000 -0.686 0.000 1.044 52 I HN 0.407 nan 8.210 nan 0.000 0.402 53 H N 1.068 119.702 119.070 -0.726 0.000 2.489 53 H HA -0.112 4.444 4.556 0.000 0.000 0.293 53 H C 2.250 177.369 175.328 -0.349 0.000 1.066 53 H CA 1.143 56.879 56.048 -0.519 0.000 1.305 53 H CB 0.106 29.736 29.762 -0.221 0.000 1.386 53 H HN 0.271 nan 8.280 nan 0.000 0.551 54 L N 0.070 121.097 121.223 -0.326 0.000 2.131 54 L HA -0.018 4.322 4.340 0.000 0.000 0.206 54 L C 2.670 179.390 176.870 -0.250 0.000 1.087 54 L CA 1.072 55.738 54.840 -0.290 0.000 0.767 54 L CB -0.394 41.419 42.059 -0.411 0.000 0.917 54 L HN 0.272 nan 8.230 nan 0.000 0.441 55 A N -0.486 122.081 122.820 -0.422 0.000 2.066 55 A HA -0.215 4.105 4.320 0.000 0.000 0.218 55 A C 2.140 179.496 177.584 -0.381 0.000 1.157 55 A CA 1.392 53.009 52.037 -0.701 0.000 0.670 55 A CB -0.332 18.015 19.000 -1.090 0.000 0.804 55 A HN 0.347 nan 8.150 nan 0.000 0.453 56 K N 0.157 120.346 120.400 -0.352 0.000 2.360 56 K HA -0.099 4.221 4.320 0.000 0.000 0.201 56 K C 1.709 178.222 176.600 -0.145 0.000 1.046 56 K CA 0.906 57.036 56.287 -0.261 0.000 0.945 56 K CB -0.187 32.083 32.500 -0.385 0.000 0.750 56 K HN 0.546 nan 8.250 nan 0.000 0.464 57 R N -1.894 118.547 120.500 -0.098 0.000 0.578 57 R HA 0.092 4.432 4.340 0.000 0.000 0.048 57 R C 1.140 177.491 176.300 0.086 0.000 0.480 57 R CA 1.538 57.631 56.100 -0.012 0.000 2.166 57 R CB -0.251 30.056 30.300 0.011 0.000 0.498 57 R HN 0.289 nan 8.270 nan 0.000 0.803 58 G N -0.307 108.557 108.800 0.106 0.000 4.309 58 G HA2 -0.087 3.873 3.960 0.000 0.000 0.201 58 G HA3 -0.087 3.873 3.960 0.000 0.000 0.201 58 G C -1.016 173.843 174.900 -0.068 0.000 1.024 58 G CA 0.157 45.283 45.100 0.043 0.000 1.007 58 G HN 0.695 nan 8.290 nan 0.000 0.348 59 D N 2.670 123.055 120.400 -0.025 0.000 2.515 59 D HA 0.010 4.650 4.640 0.000 0.000 0.232 59 D C 2.087 178.342 176.300 -0.075 0.000 1.157 59 D CA 0.399 54.378 54.000 -0.035 0.000 0.871 59 D CB 0.653 41.463 40.800 0.016 0.000 1.200 59 D HN 0.728 nan 8.370 nan 0.000 0.466 60 L N -0.224 120.948 121.223 -0.085 0.000 2.265 60 L HA -0.180 4.160 4.340 0.000 0.000 0.215 60 L C 2.344 179.187 176.870 -0.045 0.000 1.117 60 L CA 1.077 55.846 54.840 -0.119 0.000 0.782 60 L CB -0.760 41.247 42.059 -0.087 0.000 0.914 60 L HN 0.538 nan 8.230 nan 0.000 0.441 61 H N 1.270 120.305 119.070 -0.059 0.000 2.321 61 H HA -0.150 4.406 4.556 0.000 0.000 0.300 61 H C 2.145 177.472 175.328 -0.002 0.000 1.087 61 H CA 1.851 57.885 56.048 -0.024 0.000 1.319 61 H CB 0.250 30.004 29.762 -0.012 0.000 1.379 61 H HN 0.522 nan 8.280 nan 0.000 0.501 62 A N 1.400 124.241 122.820 0.034 0.000 1.972 62 A HA -0.164 4.156 4.320 0.000 0.000 0.219 62 A C 2.608 180.238 177.584 0.077 0.000 1.169 62 A CA 1.357 53.417 52.037 0.039 0.000 0.635 62 A CB -0.650 18.429 19.000 0.131 0.000 0.810 62 A HN 0.453 nan 8.150 nan 0.000 0.446 63 R N -0.359 120.130 120.500 -0.018 0.000 2.075 63 R HA -0.109 4.231 4.340 0.000 0.000 0.230 63 R C 2.383 178.689 176.300 0.009 0.000 1.140 63 R CA 1.634 57.710 56.100 -0.041 0.000 0.928 63 R CB -0.300 29.773 30.300 -0.379 0.000 0.834 63 R HN 0.500 nan 8.270 nan 0.000 0.429 64 R N 0.359 120.816 120.500 -0.072 0.000 2.159 64 R HA -0.164 4.176 4.340 0.000 0.000 0.237 64 R C 2.251 178.503 176.300 -0.080 0.000 1.131 64 R CA 1.052 57.112 56.100 -0.066 0.000 0.982 64 R CB -0.436 29.816 30.300 -0.079 0.000 0.868 64 R HN 0.216 nan 8.270 nan 0.000 0.453 65 L N 0.473 121.611 121.223 -0.141 0.000 2.056 65 L HA -0.115 4.225 4.340 0.000 0.000 0.207 65 L C 1.931 178.780 176.870 -0.035 0.000 1.078 65 L CA 1.572 56.331 54.840 -0.135 0.000 0.749 65 L CB -0.079 41.862 42.059 -0.197 0.000 0.901 65 L HN -0.092 nan 8.230 nan 0.000 0.433 66 V N -0.902 119.016 119.914 0.007 0.000 3.129 66 V HA -0.128 3.992 4.120 0.000 0.000 0.259 66 V C 2.329 178.449 176.094 0.043 0.000 1.116 66 V CA 0.416 62.727 62.300 0.019 0.000 1.127 66 V CB -0.386 31.447 31.823 0.018 0.000 0.742 66 V HN 0.308 nan 8.190 nan 0.000 0.474 67 L N 0.228 121.477 121.223 0.043 0.000 2.265 67 L HA -0.080 4.260 4.340 0.000 0.000 0.215 67 L C 2.566 179.459 176.870 0.038 0.000 1.117 67 L CA 1.671 56.536 54.840 0.041 0.000 0.782 67 L CB -1.000 41.074 42.059 0.025 0.000 0.914 67 L HN 0.389 nan 8.230 nan 0.000 0.441 68 R N -0.349 120.172 120.500 0.034 0.000 2.066 68 R HA -0.146 4.195 4.340 0.000 0.000 0.232 68 R C 1.780 178.125 176.300 0.076 0.000 1.131 68 R CA 1.490 57.618 56.100 0.045 0.000 0.955 68 R CB -0.069 30.254 30.300 0.039 0.000 0.851 68 R HN 0.369 nan 8.270 nan 0.000 0.432 69 D N 0.575 121.035 120.400 0.101 0.000 2.107 69 D HA 0.002 4.642 4.640 0.000 0.000 0.204 69 D C 0.590 176.967 176.300 0.128 0.000 0.978 69 D CA 0.848 54.946 54.000 0.163 0.000 0.852 69 D CB -0.148 40.810 40.800 0.262 0.000 1.008 69 D HN 0.042 nan 8.370 nan 0.000 0.458 70 L N 1.702 122.987 121.223 0.103 0.000 2.313 70 L HA 0.188 4.528 4.340 0.000 0.000 0.282 70 L C 1.254 178.160 176.870 0.059 0.000 1.092 70 L CA -0.255 54.632 54.840 0.078 0.000 0.831 70 L CB 1.221 43.318 42.059 0.063 0.000 1.159 70 L HN -0.135 nan 8.230 nan 0.000 0.442 71 Q N 1.043 120.873 119.800 0.050 0.000 2.297 71 Q HA -0.021 4.319 4.340 0.000 0.000 0.203 71 Q C 0.236 176.255 176.000 0.032 0.000 0.931 71 Q CA 0.523 56.349 55.803 0.038 0.000 0.885 71 Q CB 0.247 29.005 28.738 0.032 0.000 0.991 71 Q HN 0.619 nan 8.270 nan 0.000 0.498 72 D N -0.469 119.950 120.400 0.031 0.000 2.401 72 D HA -0.032 4.608 4.640 0.000 0.000 0.254 72 D C 0.796 177.114 176.300 0.031 0.000 1.192 72 D CA 0.084 54.099 54.000 0.026 0.000 0.885 72 D CB 1.259 42.072 40.800 0.021 0.000 1.147 72 D HN -0.033 nan 8.370 nan 0.000 0.478 73 V N 4.858 124.788 119.914 0.027 0.000 2.626 73 V HA -0.178 3.942 4.120 0.000 0.000 0.252 73 V C 2.244 178.359 176.094 0.035 0.000 1.067 73 V CA 1.413 63.731 62.300 0.030 0.000 1.081 73 V CB -0.429 31.405 31.823 0.018 0.000 0.686 73 V HN 0.558 nan 8.190 nan 0.000 0.468 74 K N -0.225 120.190 120.400 0.026 0.000 2.103 74 K HA -0.000 4.320 4.320 0.000 0.000 0.204 74 K C 2.126 178.742 176.600 0.027 0.000 1.052 74 K CA 0.770 57.071 56.287 0.023 0.000 0.945 74 K CB -0.196 32.312 32.500 0.013 0.000 0.722 74 K HN 0.248 nan 8.250 nan 0.000 0.443 75 L N 1.228 122.465 121.223 0.023 0.000 2.056 75 L HA -0.100 4.240 4.340 0.000 0.000 0.207 75 L C 2.191 179.078 176.870 0.029 0.000 1.078 75 L CA 1.458 56.308 54.840 0.016 0.000 0.749 75 L CB -0.599 41.467 42.059 0.012 0.000 0.901 75 L HN 0.024 nan 8.230 nan 0.000 0.433 76 V N 0.287 120.235 119.914 0.057 0.000 2.427 76 V HA -0.244 3.876 4.120 0.000 0.000 0.248 76 V C 2.804 179.011 176.094 0.188 0.000 1.051 76 V CA 1.879 64.241 62.300 0.105 0.000 1.048 76 V CB -0.435 31.480 31.823 0.154 0.000 0.666 76 V HN 0.544 nan 8.190 nan 0.000 0.456 77 R N 0.184 120.765 120.500 0.136 0.000 2.105 77 R HA -0.222 4.118 4.340 0.000 0.000 0.239 77 R C 2.447 178.812 176.300 0.109 0.000 1.135 77 R CA 2.164 58.341 56.100 0.128 0.000 0.967 77 R CB -0.357 29.980 30.300 0.063 0.000 0.861 77 R HN 0.593 nan 8.270 nan 0.000 0.442 78 K N 0.355 120.793 120.400 0.063 0.000 2.217 78 K HA -0.081 4.239 4.320 0.000 0.000 0.202 78 K C 2.012 178.622 176.600 0.016 0.000 1.051 78 K CA 0.705 57.013 56.287 0.034 0.000 0.952 78 K CB 0.018 32.524 32.500 0.010 0.000 0.736 78 K HN 0.262 nan 8.250 nan 0.000 0.453 79 L N 0.073 121.290 121.223 -0.010 0.000 2.072 79 L HA -0.060 4.280 4.340 0.000 0.000 0.205 79 L C 1.568 178.325 176.870 -0.187 0.000 1.079 79 L CA 1.083 55.842 54.840 -0.136 0.000 0.752 79 L CB -0.086 41.817 42.059 -0.260 0.000 0.906 79 L HN 0.151 nan 8.230 nan 0.000 0.436 80 F N -0.195 119.737 119.950 -0.030 0.000 2.661 80 F HA -0.113 4.414 4.527 0.000 0.000 0.298 80 F C 1.867 177.654 175.800 -0.022 0.000 1.137 80 F CA 0.552 58.531 58.000 -0.034 0.000 1.454 80 F CB -0.096 38.882 39.000 -0.037 0.000 1.103 80 F HN 0.184 nan 8.300 nan 0.000 0.577 81 D N -0.875 119.600 120.400 0.125 0.000 2.652 81 D HA -0.054 4.587 4.640 0.000 0.000 0.261 81 D C 2.044 178.369 176.300 0.040 0.000 1.024 81 D CA 0.782 54.828 54.000 0.076 0.000 0.958 81 D CB -0.228 40.608 40.800 0.061 0.000 1.113 81 D HN 0.275 nan 8.370 nan 0.000 0.471 82 E N 0.261 120.477 120.200 0.027 0.000 2.110 82 E HA -0.028 4.322 4.350 0.000 0.000 0.193 82 E C 2.094 178.709 176.600 0.025 0.000 0.950 82 E CA 0.055 56.466 56.400 0.018 0.000 0.840 82 E CB 0.310 30.018 29.700 0.014 0.000 0.809 82 E HN -0.084 nan 8.360 nan 0.000 0.465 83 I N 2.108 122.695 120.570 0.029 0.000 2.142 83 I HA -0.214 3.956 4.170 0.000 0.000 0.240 83 I C 2.705 178.901 176.117 0.131 0.000 1.078 83 I CA 1.550 62.900 61.300 0.084 0.000 1.343 83 I CB -1.700 36.307 38.000 0.012 0.000 1.046 83 I HN 0.179 nan 8.210 nan 0.000 0.405 84 A N 1.565 124.382 122.820 -0.005 0.000 1.877 84 A HA -0.111 4.209 4.320 0.000 0.000 0.216 84 A C 0.272 177.885 177.584 0.049 0.000 1.186 84 A CA 1.701 53.717 52.037 -0.036 0.000 0.620 84 A CB -2.048 16.859 19.000 -0.155 0.000 0.822 84 A HN 0.301 nan 8.150 nan 0.000 0.443 85 P HA -0.134 nan 4.420 nan 0.000 0.215 85 P C 1.353 178.659 177.300 0.009 0.000 1.153 85 P CA 1.247 64.362 63.100 0.025 0.000 0.853 85 P CB -0.158 31.550 31.700 0.014 0.000 0.788 86 R N -1.646 118.837 120.500 -0.028 0.000 2.139 86 R HA -0.144 4.196 4.340 0.000 0.000 0.243 86 R C 1.163 177.303 176.300 -0.268 0.000 1.145 86 R CA 1.276 57.269 56.100 -0.178 0.000 0.976 86 R CB -0.669 29.456 30.300 -0.292 0.000 0.866 86 R HN 0.335 nan 8.270 nan 0.000 0.449 87 Y N -0.187 120.142 120.300 0.049 0.000 2.625 87 Y HA 0.192 4.742 4.550 0.000 0.000 0.285 87 Y C 0.407 176.387 175.900 0.133 0.000 1.168 87 Y CA -0.770 57.408 58.100 0.129 0.000 1.250 87 Y CB 0.037 38.640 38.460 0.238 0.000 1.130 87 Y HN -0.186 nan 8.280 nan 0.000 0.526 88 R N 1.456 122.044 120.500 0.147 0.000 2.640 88 R HA -0.023 4.317 4.340 0.000 0.000 0.270 88 R C 0.378 176.745 176.300 0.112 0.000 1.024 88 R CA 0.877 57.041 56.100 0.107 0.000 1.085 88 R CB -0.146 30.183 30.300 0.049 0.000 0.963 88 R HN 0.394 nan 8.270 nan 0.000 0.426 89 D N 0.910 121.375 120.400 0.109 0.000 2.758 89 D HA -0.260 4.380 4.640 0.000 0.000 0.191 89 D C -0.070 176.288 176.300 0.096 0.000 1.036 89 D CA 1.695 55.747 54.000 0.087 0.000 1.030 89 D CB -0.626 40.206 40.800 0.052 0.000 1.109 89 D HN 0.678 nan 8.370 nan 0.000 0.430 90 R N 1.476 122.063 120.500 0.145 0.000 4.556 90 R HA 0.112 4.452 4.340 0.000 0.000 0.197 90 R C -0.223 176.063 176.300 -0.022 0.000 1.791 90 R CA -0.048 56.104 56.100 0.086 0.000 1.526 90 R CB -0.259 30.133 30.300 0.153 0.000 1.410 90 R HN 0.209 nan 8.270 nan 0.000 0.826 91 Q N 1.205 121.020 119.800 0.025 0.000 2.264 91 Q HA 0.107 4.447 4.340 0.000 0.000 0.296 91 Q C 0.580 176.437 176.000 -0.239 0.000 1.103 91 Q CA 0.987 56.809 55.803 0.031 0.000 0.967 91 Q CB 0.660 29.444 28.738 0.078 0.000 1.090 91 Q HN 0.722 nan 8.270 nan 0.000 0.379 92 G N 1.627 110.107 108.800 -0.533 0.000 2.819 92 G HA2 0.005 3.965 3.960 0.000 0.000 0.682 92 G HA3 0.005 3.965 3.960 0.000 0.000 0.682 92 G C 0.488 174.935 174.900 -0.755 0.000 1.481 92 G CA -0.247 44.510 45.100 -0.571 0.000 0.904 92 G HN 1.425 nan 8.290 nan 0.000 0.563 93 G N -0.961 107.582 108.800 -0.429 0.000 2.273 93 G HA2 -0.166 3.794 3.960 0.000 0.000 0.280 93 G HA3 -0.166 3.794 3.960 0.000 0.000 0.280 93 G C 0.666 175.415 174.900 -0.251 0.000 1.047 93 G CA 1.243 46.193 45.100 -0.249 0.000 0.869 93 G HN 1.749 nan 8.290 nan 0.000 0.502 94 Y N -0.415 119.839 120.300 -0.077 0.000 2.632 94 Y HA 0.370 4.920 4.550 0.000 0.000 0.301 94 Y C 1.805 177.560 175.900 -0.242 0.000 1.172 94 Y CA 1.073 59.015 58.100 -0.263 0.000 1.328 94 Y CB 0.396 38.570 38.460 -0.477 0.000 1.016 94 Y HN 0.364 nan 8.280 nan 0.000 0.529 95 T N -0.245 114.322 114.554 0.021 0.000 2.792 95 T HA 0.533 4.883 4.350 0.000 0.000 0.303 95 T C -1.673 173.055 174.700 0.046 0.000 1.310 95 T CA -0.939 61.186 62.100 0.042 0.000 1.007 95 T CB 1.796 70.686 68.868 0.037 0.000 1.335 95 T HN 0.145 nan 8.240 nan 0.000 0.504 96 R N 1.453 121.986 120.500 0.055 0.000 2.686 96 R HA 0.759 5.099 4.340 0.000 0.000 0.283 96 R C -1.551 174.774 176.300 0.041 0.000 0.978 96 R CA -0.719 55.408 56.100 0.045 0.000 0.897 96 R CB 1.638 31.968 30.300 0.050 0.000 1.192 96 R HN 0.532 nan 8.270 nan 0.000 0.457 97 V N 1.997 121.930 119.914 0.033 0.000 2.448 97 V HA 0.636 4.756 4.120 0.000 0.000 0.295 97 V C -0.727 175.381 176.094 0.023 0.000 1.025 97 V CA -0.855 61.463 62.300 0.030 0.000 0.859 97 V CB 1.536 33.376 31.823 0.029 0.000 0.988 97 V HN 0.622 nan 8.190 nan 0.000 0.431 98 L N 4.316 125.552 121.223 0.022 0.000 2.409 98 L HA 0.568 4.908 4.340 0.000 0.000 0.272 98 L C -0.034 176.843 176.870 0.013 0.000 0.980 98 L CA -0.822 54.028 54.840 0.017 0.000 0.826 98 L CB 2.370 44.440 42.059 0.018 0.000 1.268 98 L HN 0.607 nan 8.230 nan 0.000 0.407 99 K N 3.896 124.302 120.400 0.010 0.000 2.368 99 K HA 0.335 4.655 4.320 0.000 0.000 0.282 99 K C -0.632 175.971 176.600 0.006 0.000 1.035 99 K CA -0.415 55.877 56.287 0.007 0.000 0.973 99 K CB 1.274 33.777 32.500 0.005 0.000 0.957 99 K HN 0.340 nan 8.250 nan 0.000 0.474 100 L N 1.701 122.927 121.223 0.004 0.000 2.334 100 L HA 0.224 4.565 4.340 0.000 0.000 0.275 100 L C 1.311 178.181 176.870 0.001 0.000 1.036 100 L CA 0.028 54.870 54.840 0.002 0.000 0.807 100 L CB 1.437 43.497 42.059 0.001 0.000 1.231 100 L HN 0.741 nan 8.230 nan 0.000 0.438 101 A N 2.415 125.235 122.820 0.000 0.000 2.072 101 A HA 0.012 4.332 4.320 0.000 0.000 0.216 101 A C 0.964 178.547 177.584 -0.002 0.000 1.156 101 A CA 0.267 52.304 52.037 -0.000 0.000 0.701 101 A CB -0.090 18.910 19.000 0.000 0.000 0.816 101 A HN 0.795 nan 8.150 nan 0.000 0.458 102 E N -0.338 119.861 120.200 -0.002 0.000 2.428 102 E HA 0.245 4.595 4.350 0.000 0.000 0.257 102 E C -0.349 176.248 176.600 -0.005 0.000 1.197 102 E CA 0.211 56.609 56.400 -0.004 0.000 0.974 102 E CB 0.278 29.976 29.700 -0.004 0.000 0.976 102 E HN 0.290 nan 8.360 nan 0.000 0.463 103 R N 1.386 121.883 120.500 -0.005 0.000 2.512 103 R HA 0.208 4.548 4.340 0.000 0.000 0.291 103 R C -0.961 175.334 176.300 -0.008 0.000 1.097 103 R CA -0.791 55.305 56.100 -0.007 0.000 0.940 103 R CB 1.610 31.907 30.300 -0.006 0.000 1.198 103 R HN 0.355 nan 8.270 nan 0.000 0.429 104 R N 2.384 122.878 120.500 -0.009 0.000 2.480 104 R HA -0.014 4.326 4.340 0.000 0.000 0.303 104 R C 0.224 176.518 176.300 -0.009 0.000 0.985 104 R CA 0.326 56.420 56.100 -0.010 0.000 1.051 104 R CB 0.327 30.620 30.300 -0.012 0.000 0.935 104 R HN 0.408 nan 8.270 nan 0.000 0.410 105 R N 2.840 123.335 120.500 -0.008 0.000 2.679 105 R HA 0.060 4.400 4.340 0.000 0.000 0.268 105 R C 0.832 177.127 176.300 -0.008 0.000 1.044 105 R CA 1.355 57.451 56.100 -0.008 0.000 1.105 105 R CB 0.360 30.656 30.300 -0.007 0.000 0.989 105 R HN 0.882 nan 8.270 nan 0.000 0.447 106 G N 3.178 111.974 108.800 -0.007 0.000 3.329 106 G HA2 -0.395 3.565 3.960 0.000 0.000 0.220 106 G HA3 -0.395 3.565 3.960 0.000 0.000 0.220 106 G C 0.476 175.371 174.900 -0.008 0.000 1.358 106 G CA 0.582 45.678 45.100 -0.007 0.000 0.856 106 G HN 0.786 nan 8.290 nan 0.000 0.551 107 D N 0.997 121.391 120.400 -0.010 0.000 2.367 107 D HA 0.385 5.025 4.640 0.000 0.000 0.207 107 D C 1.924 178.218 176.300 -0.011 0.000 1.034 107 D CA 1.217 55.211 54.000 -0.011 0.000 0.861 107 D CB -0.644 40.148 40.800 -0.014 0.000 0.943 107 D HN 1.863 nan 8.370 nan 0.000 0.515 108 G N 0.361 109.155 108.800 -0.010 0.000 2.187 108 G HA2 -0.225 3.735 3.960 0.000 0.000 0.261 108 G HA3 -0.225 3.735 3.960 0.000 0.000 0.261 108 G C 0.564 175.458 174.900 -0.010 0.000 1.000 108 G CA 0.339 45.433 45.100 -0.009 0.000 0.718 108 G HN 0.858 nan 8.290 nan 0.000 0.519 109 A N 0.893 123.706 122.820 -0.012 0.000 2.520 109 A HA 0.575 4.895 4.320 0.000 0.000 0.245 109 A C -1.051 176.526 177.584 -0.011 0.000 1.072 109 A CA -0.433 51.596 52.037 -0.013 0.000 0.761 109 A CB 0.365 19.355 19.000 -0.017 0.000 1.004 109 A HN 0.300 nan 8.150 nan 0.000 0.499 110 P HA 0.298 nan 4.420 nan 0.000 0.276 110 P C -0.678 176.618 177.300 -0.008 0.000 1.235 110 P CA 0.195 63.290 63.100 -0.008 0.000 0.772 110 P CB 0.654 32.350 31.700 -0.006 0.000 0.871 111 L N 2.443 123.662 121.223 -0.006 0.000 2.387 111 L HA 0.851 5.191 4.340 0.000 0.000 0.266 111 L C 0.727 177.596 176.870 -0.001 0.000 1.059 111 L CA -0.663 54.173 54.840 -0.005 0.000 0.801 111 L CB 1.301 43.356 42.059 -0.006 0.000 1.223 111 L HN 0.463 nan 8.230 nan 0.000 0.456 112 A N 1.008 123.829 122.820 0.001 0.000 2.515 112 A HA 0.823 5.143 4.320 0.000 0.000 0.299 112 A C -2.094 175.495 177.584 0.009 0.000 1.179 112 A CA -0.427 51.614 52.037 0.006 0.000 0.656 112 A CB 1.607 20.612 19.000 0.008 0.000 1.306 112 A HN 0.449 nan 8.150 nan 0.000 0.459 113 L N -0.177 121.055 121.223 0.015 0.000 2.431 113 L HA 0.748 5.088 4.340 0.000 0.000 0.266 113 L C -1.464 175.424 176.870 0.030 0.000 0.978 113 L CA -0.412 54.440 54.840 0.021 0.000 0.822 113 L CB 2.184 44.255 42.059 0.021 0.000 1.310 113 L HN 0.478 nan 8.230 nan 0.000 0.409 114 V N 4.504 124.441 119.914 0.037 0.000 2.259 114 V HA 0.406 4.526 4.120 0.000 0.000 0.267 114 V C -0.001 176.127 176.094 0.057 0.000 1.051 114 V CA -0.494 61.835 62.300 0.048 0.000 0.830 114 V CB 0.725 32.581 31.823 0.055 0.000 1.080 114 V HN 0.809 nan 8.190 nan 0.000 0.467 115 E N 4.178 124.413 120.200 0.059 0.000 2.197 115 E HA 0.412 4.762 4.350 0.000 0.000 0.281 115 E C -0.613 176.043 176.600 0.093 0.000 0.995 115 E CA -0.751 55.691 56.400 0.071 0.000 0.808 115 E CB 1.290 31.027 29.700 0.062 0.000 1.093 115 E HN 0.588 nan 8.360 nan 0.000 0.394 116 L N 5.650 126.944 121.223 0.119 0.000 2.515 116 L HA 0.076 4.416 4.340 0.000 0.000 0.281 116 L C 0.475 177.498 176.870 0.256 0.000 1.131 116 L CA -0.241 54.712 54.840 0.188 0.000 0.905 116 L CB 0.597 42.791 42.059 0.225 0.000 1.246 116 L HN 0.469 nan 8.230 nan 0.000 0.463 117 V N 4.628 124.702 119.914 0.266 0.000 2.953 117 V HA -0.056 4.064 4.120 0.000 0.000 0.304 117 V C 0.173 176.384 176.094 0.196 0.000 1.138 117 V CA 0.741 63.176 62.300 0.224 0.000 1.266 117 V CB 1.323 33.272 31.823 0.211 0.000 0.923 117 V HN 0.960 nan 8.190 nan 0.000 0.505 118 E N 0.000 120.244 120.200 0.074 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 118 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440