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 2i2t_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.206 58.200 0.011 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 N N 1.971 120.673 118.700 0.003 0.000 2.461 2 N HA 0.270 5.010 4.740 0.000 0.000 0.188 2 N C 1.228 176.736 175.510 -0.002 0.000 1.134 2 N CA 0.581 53.630 53.050 -0.000 0.000 0.878 2 N CB 0.163 38.650 38.487 -0.001 0.000 0.972 2 N HN 0.585 nan 8.380 nan 0.000 0.456 3 I N -0.200 120.370 120.570 0.000 0.000 2.703 3 I HA 0.108 4.278 4.170 0.000 0.000 0.259 3 I C 0.533 176.649 176.117 -0.001 0.000 1.151 3 I CA 0.569 61.868 61.300 -0.001 0.000 1.470 3 I CB 0.084 38.085 38.000 0.002 0.000 1.112 3 I HN -0.139 nan 8.210 nan 0.000 0.437 4 I N 0.716 121.288 120.570 0.002 0.000 3.468 4 I HA 0.102 4.272 4.170 0.000 0.000 0.276 4 I C 1.715 177.828 176.117 -0.007 0.000 1.182 4 I CA -0.256 61.047 61.300 0.004 0.000 0.881 4 I CB 0.239 38.250 38.000 0.018 0.000 1.609 4 I HN 0.129 nan 8.210 nan 0.000 0.780 5 K N 0.907 121.298 120.400 -0.016 0.000 8.623 5 K HA -0.330 3.990 4.320 0.000 0.000 0.494 5 K C 1.585 178.160 176.600 -0.042 0.000 0.366 5 K CA 2.418 58.685 56.287 -0.033 0.000 1.954 5 K CB -1.307 31.181 32.500 -0.019 0.000 0.699 5 K HN 0.819 nan 8.250 nan 0.000 0.968 6 Q N 0.968 120.751 119.800 -0.028 0.000 2.291 6 Q HA -0.087 4.253 4.340 0.000 0.000 0.205 6 Q C 2.084 178.064 176.000 -0.034 0.000 0.970 6 Q CA 1.588 57.373 55.803 -0.029 0.000 0.876 6 Q CB -0.013 28.714 28.738 -0.019 0.000 0.935 6 Q HN 0.478 nan 8.270 nan 0.000 0.455 7 L N 0.470 121.674 121.223 -0.031 0.000 2.202 7 L HA 0.011 4.351 4.340 0.000 0.000 0.205 7 L C 2.013 178.852 176.870 -0.053 0.000 1.083 7 L CA 1.200 56.022 54.840 -0.030 0.000 0.790 7 L CB -0.202 41.850 42.059 -0.012 0.000 0.942 7 L HN 0.034 nan 8.230 nan 0.000 0.452 8 E N -0.198 119.959 120.200 -0.072 0.000 1.999 8 E HA -0.253 4.097 4.350 0.000 0.000 0.194 8 E C 2.118 178.626 176.600 -0.154 0.000 0.995 8 E CA 1.636 57.956 56.400 -0.133 0.000 0.825 8 E CB -0.378 29.227 29.700 -0.159 0.000 0.777 8 E HN 0.579 nan 8.360 nan 0.000 0.459 9 Q N 0.614 120.336 119.800 -0.131 0.000 2.217 9 Q HA -0.295 4.046 4.340 0.000 0.000 0.209 9 Q C 1.910 177.844 176.000 -0.110 0.000 0.988 9 Q CA 1.960 57.687 55.803 -0.127 0.000 0.878 9 Q CB -0.431 28.258 28.738 -0.082 0.000 0.909 9 Q HN 0.325 nan 8.270 nan 0.000 0.424 10 E N 0.503 120.652 120.200 -0.085 0.000 2.331 10 E HA -0.202 4.148 4.350 0.000 0.000 0.199 10 E C 1.304 177.859 176.600 -0.074 0.000 1.008 10 E CA 1.198 57.559 56.400 -0.064 0.000 0.843 10 E CB 0.183 29.855 29.700 -0.047 0.000 0.761 10 E HN 0.587 nan 8.360 nan 0.000 0.507 11 Q N -1.081 118.653 119.800 -0.109 0.000 2.157 11 Q HA 0.212 4.552 4.340 0.000 0.000 0.235 11 Q C -0.243 175.647 176.000 -0.183 0.000 0.803 11 Q CA -0.326 55.409 55.803 -0.113 0.000 0.967 11 Q CB 0.768 29.451 28.738 -0.092 0.000 1.150 11 Q HN 0.204 nan 8.270 nan 0.000 0.482 12 M N 2.804 122.240 119.600 -0.273 0.000 2.219 12 M HA 0.079 4.559 4.480 0.000 0.000 0.353 12 M C 0.068 176.264 176.300 -0.174 0.000 1.304 12 M CA 0.479 55.507 55.300 -0.454 0.000 1.115 12 M CB 0.444 32.782 32.600 -0.436 0.000 1.664 12 M HN -0.081 nan 8.290 nan 0.000 0.459 13 K N 3.506 123.896 120.400 -0.016 0.000 2.098 13 K HA 0.261 4.581 4.320 0.000 0.000 0.261 13 K C -0.373 176.268 176.600 0.069 0.000 0.987 13 K CA -0.780 55.542 56.287 0.058 0.000 0.916 13 K CB 1.249 33.809 32.500 0.100 0.000 1.039 13 K HN 0.583 nan 8.250 nan 0.000 0.455 14 Q N 1.180 120.995 119.800 0.025 0.000 2.219 14 Q HA -0.002 4.338 4.340 0.000 0.000 0.209 14 Q C 0.143 176.142 176.000 -0.002 0.000 0.854 14 Q CA 0.256 56.067 55.803 0.014 0.000 0.960 14 Q CB 0.367 29.104 28.738 -0.001 0.000 1.116 14 Q HN 0.802 nan 8.270 nan 0.000 0.500 15 D N 1.166 121.563 120.400 -0.005 0.000 2.137 15 D HA -0.083 4.557 4.640 0.000 0.000 0.202 15 D C 0.594 176.857 176.300 -0.061 0.000 0.970 15 D CA 0.306 54.288 54.000 -0.030 0.000 0.837 15 D CB 0.445 41.227 40.800 -0.030 0.000 0.981 15 D HN 0.089 nan 8.370 nan 0.000 0.475 16 V N 0.586 120.460 119.914 -0.067 0.000 2.539 16 V HA 0.158 4.278 4.120 0.000 0.000 0.300 16 V C -1.621 174.370 176.094 -0.172 0.000 1.019 16 V CA -0.875 61.335 62.300 -0.150 0.000 1.160 16 V CB -0.443 31.299 31.823 -0.135 0.000 0.901 16 V HN 0.144 nan 8.190 nan 0.000 0.481 17 P HA 0.301 nan 4.420 nan 0.000 0.338 17 P C 0.165 177.342 177.300 -0.205 0.000 1.308 17 P CA -0.381 62.610 63.100 -0.183 0.000 0.753 17 P CB 0.719 32.325 31.700 -0.156 0.000 1.579 18 S N -0.830 114.804 115.700 -0.111 0.000 2.558 18 S HA 0.149 4.619 4.470 0.000 0.000 0.291 18 S C -0.627 173.992 174.600 0.032 0.000 1.306 18 S CA -0.140 58.042 58.200 -0.030 0.000 1.056 18 S CB -0.982 62.218 63.200 0.000 0.000 0.836 18 S HN 0.350 nan 8.310 nan 0.000 0.504 19 F N 2.386 122.284 119.950 -0.087 0.000 2.573 19 F HA 0.496 5.023 4.527 0.000 0.000 0.316 19 F C 0.016 175.760 175.800 -0.093 0.000 1.148 19 F CA -1.269 56.654 58.000 -0.127 0.000 0.940 19 F CB 2.090 40.980 39.000 -0.183 0.000 1.214 19 F HN 0.619 nan 8.300 nan 0.000 0.448 20 R N 5.670 126.176 120.500 0.010 0.000 2.686 20 R HA 0.460 4.800 4.340 0.000 0.000 0.283 20 R C -2.802 173.388 176.300 -0.184 0.000 0.978 20 R CA -2.260 53.798 56.100 -0.070 0.000 0.897 20 R CB 1.966 32.254 30.300 -0.019 0.000 1.192 20 R HN 0.134 nan 8.270 nan 0.000 0.457 21 P HA 0.196 nan 4.420 nan 0.000 0.249 21 P C -0.180 177.048 177.300 -0.121 0.000 1.737 21 P CA 0.351 63.346 63.100 -0.173 0.000 1.128 21 P CB 0.391 32.013 31.700 -0.130 0.000 1.942 22 G N 1.925 110.648 108.800 -0.129 0.000 4.080 22 G HA2 -0.094 3.866 3.960 0.000 0.000 0.219 22 G HA3 -0.094 3.866 3.960 0.000 0.000 0.219 22 G C -0.136 174.725 174.900 -0.064 0.000 0.843 22 G CA -0.456 44.595 45.100 -0.081 0.000 0.856 22 G HN 0.316 nan 8.290 nan 0.000 0.616 23 D N 0.671 121.029 120.400 -0.070 0.000 2.349 23 D HA 0.410 5.050 4.640 0.000 0.000 0.239 23 D C 1.489 177.778 176.300 -0.019 0.000 1.315 23 D CA 0.727 54.711 54.000 -0.028 0.000 0.937 23 D CB 0.695 41.498 40.800 0.006 0.000 1.133 23 D HN 0.012 nan 8.370 nan 0.000 0.489 24 T N -0.916 113.646 114.554 0.013 0.000 2.953 24 T HA 0.143 4.493 4.350 0.000 0.000 0.247 24 T C 0.515 175.255 174.700 0.067 0.000 1.029 24 T CA 0.746 62.861 62.100 0.025 0.000 1.144 24 T CB -0.146 68.734 68.868 0.019 0.000 0.870 24 T HN 0.569 nan 8.240 nan 0.000 0.446 25 V N 0.652 120.619 119.914 0.088 0.000 3.786 25 V HA -0.210 3.910 4.120 0.000 0.000 0.539 25 V C -0.721 175.453 176.094 0.134 0.000 0.682 25 V CA -0.011 62.370 62.300 0.136 0.000 2.102 25 V CB -0.255 31.710 31.823 0.237 0.000 2.498 25 V HN 0.671 nan 8.190 nan 0.000 0.520 26 E N 2.342 122.616 120.200 0.123 0.000 2.502 26 E HA 0.630 4.980 4.350 0.000 0.000 0.261 26 E C -0.800 175.859 176.600 0.098 0.000 0.974 26 E CA -0.687 55.785 56.400 0.120 0.000 0.795 26 E CB 1.776 31.520 29.700 0.073 0.000 1.385 26 E HN 1.056 nan 8.360 nan 0.000 0.400 27 V N 3.773 123.754 119.914 0.113 0.000 2.583 27 V HA 0.287 4.407 4.120 0.000 0.000 0.287 27 V C 0.037 176.104 176.094 -0.045 0.000 1.051 27 V CA -0.247 62.002 62.300 -0.086 0.000 1.010 27 V CB 1.219 32.694 31.823 -0.580 0.000 0.988 27 V HN 0.546 nan 8.190 nan 0.000 0.478 28 K N 3.491 123.844 120.400 -0.079 0.000 2.425 28 K HA 0.644 4.964 4.320 0.000 0.000 0.259 28 K C -0.881 175.707 176.600 -0.020 0.000 0.978 28 K CA -0.463 55.827 56.287 0.005 0.000 0.883 28 K CB 1.924 34.448 32.500 0.040 0.000 1.110 28 K HN 0.651 nan 8.250 nan 0.000 0.436 29 V N -0.842 119.099 119.914 0.045 0.000 2.680 29 V HA 0.546 4.666 4.120 0.000 0.000 0.309 29 V C -0.779 175.459 176.094 0.240 0.000 1.052 29 V CA -1.117 61.221 62.300 0.063 0.000 0.908 29 V CB 0.973 32.827 31.823 0.051 0.000 1.001 29 V HN 0.603 nan 8.190 nan 0.000 0.431 30 W N 3.066 124.366 121.300 0.000 0.000 2.591 30 W HA 0.329 4.989 4.660 0.000 0.000 0.330 30 W C 1.401 177.930 176.519 0.016 0.000 1.435 30 W CA -0.232 57.117 57.345 0.007 0.000 1.350 30 W CB 0.461 29.922 29.460 0.002 0.000 1.434 30 W HN 0.611 nan 8.180 nan 0.000 0.553 31 V N 5.406 125.443 119.914 0.205 0.000 2.515 31 V HA -0.224 3.896 4.120 0.000 0.000 0.250 31 V C 1.858 178.015 176.094 0.105 0.000 1.058 31 V CA 2.415 64.793 62.300 0.129 0.000 1.064 31 V CB -0.418 31.458 31.823 0.088 0.000 0.675 31 V HN 0.605 nan 8.190 nan 0.000 0.461 32 V N -1.338 118.630 119.914 0.090 0.000 0.497 32 V HA -0.459 3.661 4.120 0.000 0.000 0.072 32 V C 1.223 177.334 176.094 0.028 0.000 2.746 32 V CA 2.691 65.027 62.300 0.060 0.000 3.772 32 V CB -1.514 30.363 31.823 0.091 0.000 1.136 32 V HN 0.954 nan 8.190 nan 0.000 1.139 33 E N -1.003 119.218 120.200 0.034 0.000 3.606 33 E HA -0.261 4.089 4.350 0.000 0.000 0.354 33 E C 0.955 177.564 176.600 0.016 0.000 1.569 33 E CA 2.894 59.308 56.400 0.023 0.000 1.986 33 E CB -1.489 28.218 29.700 0.012 0.000 1.813 33 E HN 1.018 nan 8.360 nan 0.000 0.435 34 G N -2.242 106.563 108.800 0.008 0.000 2.606 34 G HA2 0.161 4.121 3.960 0.000 0.000 0.213 34 G HA3 0.161 4.121 3.960 0.000 0.000 0.213 34 G C 1.180 176.079 174.900 -0.002 0.000 2.020 34 G CA 0.628 45.731 45.100 0.005 0.000 0.814 34 G HN 0.400 nan 8.290 nan 0.000 0.685 35 S N 0.831 116.527 115.700 -0.006 0.000 2.387 35 S HA 0.087 4.557 4.470 0.000 0.000 0.226 35 S C 1.352 175.938 174.600 -0.023 0.000 1.026 35 S CA 0.692 58.884 58.200 -0.013 0.000 0.972 35 S CB -0.070 63.123 63.200 -0.012 0.000 0.814 35 S HN 0.174 nan 8.310 nan 0.000 0.477 36 K N 2.063 122.449 120.400 -0.023 0.000 2.386 36 K HA 0.306 4.626 4.320 0.000 0.000 0.249 36 K C 0.151 176.722 176.600 -0.049 0.000 1.055 36 K CA -0.026 56.239 56.287 -0.037 0.000 0.930 36 K CB 0.106 32.589 32.500 -0.029 0.000 1.230 36 K HN 0.278 nan 8.250 nan 0.000 0.507 37 K N -0.164 120.191 120.400 -0.074 0.000 2.426 37 K HA 0.146 4.466 4.320 0.000 0.000 0.332 37 K C -0.340 176.162 176.600 -0.162 0.000 1.275 37 K CA -0.619 55.603 56.287 -0.108 0.000 1.121 37 K CB 0.854 33.260 32.500 -0.157 0.000 1.395 37 K HN 0.709 nan 8.250 nan 0.000 0.468 38 R N 1.507 121.949 120.500 -0.097 0.000 3.310 38 R HA 0.653 4.993 4.340 0.000 0.000 0.214 38 R C -0.968 175.319 176.300 -0.023 0.000 1.680 38 R CA -0.777 55.271 56.100 -0.087 0.000 0.927 38 R CB 0.212 30.496 30.300 -0.026 0.000 2.186 38 R HN 0.261 nan 8.270 nan 0.000 0.538 39 L N 1.006 122.262 121.223 0.054 0.000 2.406 39 L HA 0.414 4.754 4.340 0.000 0.000 0.272 39 L C -0.564 176.379 176.870 0.121 0.000 0.980 39 L CA -0.187 54.745 54.840 0.153 0.000 0.831 39 L CB 1.880 44.040 42.059 0.168 0.000 1.253 39 L HN 0.533 nan 8.230 nan 0.000 0.406 40 Q N 1.849 121.734 119.800 0.141 0.000 2.271 40 Q HA 0.780 5.120 4.340 0.000 0.000 0.258 40 Q C -0.272 175.823 176.000 0.159 0.000 0.936 40 Q CA -0.571 55.314 55.803 0.138 0.000 0.909 40 Q CB 1.982 30.810 28.738 0.150 0.000 1.253 40 Q HN 0.807 nan 8.270 nan 0.000 0.440 41 A N 2.892 125.803 122.820 0.151 0.000 2.292 41 A HA 0.454 4.774 4.320 0.000 0.000 0.265 41 A C -0.693 177.073 177.584 0.303 0.000 1.133 41 A CA 0.032 52.170 52.037 0.168 0.000 0.807 41 A CB 0.336 19.400 19.000 0.107 0.000 1.102 41 A HN 0.805 nan 8.150 nan 0.000 0.502 42 F N -0.716 119.287 119.950 0.088 0.000 2.934 42 F HA 0.181 4.708 4.527 0.000 0.000 0.427 42 F C -0.129 175.747 175.800 0.127 0.000 1.181 42 F CA -0.232 57.850 58.000 0.136 0.000 1.156 42 F CB 0.242 39.392 39.000 0.250 0.000 2.593 42 F HN 0.701 nan 8.300 nan 0.000 0.538 43 E N 1.688 121.888 120.200 0.001 0.000 2.415 43 E HA 0.370 4.720 4.350 0.000 0.000 0.260 43 E C 0.380 176.936 176.600 -0.073 0.000 1.016 43 E CA 0.896 57.299 56.400 0.005 0.000 0.924 43 E CB 0.974 30.662 29.700 -0.020 0.000 0.961 43 E HN 0.747 nan 8.360 nan 0.000 0.459 44 G N 2.054 110.884 108.800 0.049 0.000 3.359 44 G HA2 0.506 4.466 3.960 0.000 0.000 0.187 44 G HA3 0.506 4.466 3.960 0.000 0.000 0.187 44 G C -0.728 174.194 174.900 0.038 0.000 1.294 44 G CA -0.133 44.990 45.100 0.038 0.000 0.769 44 G HN 0.456 nan 8.290 nan 0.000 0.733 45 V N 0.068 120.018 119.914 0.061 0.000 2.863 45 V HA 0.205 4.325 4.120 0.000 0.000 0.259 45 V C -0.434 175.650 176.094 -0.018 0.000 1.683 45 V CA -0.781 61.521 62.300 0.003 0.000 0.892 45 V CB 1.306 33.112 31.823 -0.028 0.000 1.222 45 V HN 0.600 nan 8.190 nan 0.000 0.469 46 V N 6.240 126.104 119.914 -0.082 0.000 2.872 46 V HA 0.225 4.345 4.120 0.000 0.000 0.307 46 V C 1.147 177.152 176.094 -0.149 0.000 1.072 46 V CA 1.340 63.546 62.300 -0.157 0.000 1.148 46 V CB 1.084 32.715 31.823 -0.320 0.000 0.954 46 V HN 0.911 nan 8.190 nan 0.000 0.490 47 I N 0.187 120.662 120.570 -0.159 0.000 4.864 47 I HA 0.750 4.920 4.170 0.000 0.000 0.337 47 I C 0.437 176.364 176.117 -0.317 0.000 1.283 47 I CA 0.133 61.301 61.300 -0.219 0.000 1.350 47 I CB 0.616 38.511 38.000 -0.175 0.000 1.412 47 I HN 0.575 nan 8.210 nan 0.000 0.487 48 A N 1.239 123.928 122.820 -0.218 0.000 2.606 48 A HA 0.875 5.195 4.320 0.000 0.000 0.293 48 A C -1.584 175.935 177.584 -0.110 0.000 1.082 48 A CA -0.438 51.489 52.037 -0.184 0.000 0.685 48 A CB 1.989 20.938 19.000 -0.085 0.000 1.284 48 A HN 0.217 nan 8.150 nan 0.000 0.408 49 I N 1.172 121.703 120.570 -0.065 0.000 2.692 49 I HA 0.291 4.461 4.170 0.000 0.000 0.293 49 I C 1.086 177.222 176.117 0.031 0.000 1.200 49 I CA -0.965 60.308 61.300 -0.046 0.000 1.036 49 I CB 2.371 40.289 38.000 -0.136 0.000 1.258 49 I HN 1.082 nan 8.210 nan 0.000 0.421 50 R N 5.062 125.615 120.500 0.087 0.000 1.859 50 R HA -0.113 4.227 4.340 0.000 0.000 0.111 50 R C -0.228 176.135 176.300 0.105 0.000 0.494 50 R CA 0.964 57.140 56.100 0.126 0.000 1.735 50 R CB -0.430 29.985 30.300 0.192 0.000 0.465 50 R HN 0.682 nan 8.270 nan 0.000 0.706 51 N N 0.508 119.281 118.700 0.122 0.000 2.744 51 N HA -0.100 4.640 4.740 0.000 0.000 0.263 51 N C -1.036 174.538 175.510 0.106 0.000 1.150 51 N CA 0.730 53.842 53.050 0.105 0.000 0.668 51 N CB -0.342 38.190 38.487 0.075 0.000 0.908 51 N HN 0.521 nan 8.380 nan 0.000 0.562 52 R N -0.241 120.336 120.500 0.128 0.000 2.521 52 R HA 0.336 4.676 4.340 0.000 0.000 0.436 52 R C 1.239 177.600 176.300 0.103 0.000 0.917 52 R CA 0.360 56.541 56.100 0.134 0.000 1.080 52 R CB 0.066 30.475 30.300 0.183 0.000 1.530 52 R HN 0.627 nan 8.270 nan 0.000 0.596 53 G N 1.294 110.143 108.800 0.081 0.000 2.527 53 G HA2 -0.407 3.553 3.960 0.000 0.000 0.268 53 G HA3 -0.407 3.553 3.960 0.000 0.000 0.268 53 G C 0.825 175.723 174.900 -0.003 0.000 1.175 53 G CA 0.217 45.321 45.100 0.007 0.000 0.962 53 G HN 0.275 nan 8.290 nan 0.000 0.560 54 L N 1.911 122.963 121.223 -0.284 0.000 2.189 54 L HA 0.057 4.397 4.340 0.000 0.000 0.214 54 L C 1.364 178.227 176.870 -0.011 0.000 1.097 54 L CA 2.224 56.860 54.840 -0.341 0.000 0.764 54 L CB -0.670 41.103 42.059 -0.477 0.000 0.900 54 L HN 0.604 nan 8.230 nan 0.000 0.436 55 H N -0.125 119.041 119.070 0.161 0.000 2.594 55 H HA 0.650 5.206 4.556 0.000 0.000 0.304 55 H C -0.279 175.141 175.328 0.154 0.000 1.068 55 H CA -0.375 55.754 56.048 0.136 0.000 1.308 55 H CB 0.950 30.759 29.762 0.077 0.000 1.409 55 H HN 0.087 nan 8.280 nan 0.000 0.460 56 S N 0.915 116.756 115.700 0.236 0.000 2.558 56 S HA 0.662 5.132 4.470 0.000 0.000 0.277 56 S C -0.834 173.860 174.600 0.157 0.000 1.143 56 S CA -0.562 57.747 58.200 0.182 0.000 0.865 56 S CB 2.224 65.520 63.200 0.161 0.000 1.102 56 S HN 0.876 nan 8.310 nan 0.000 0.454 57 A N 1.048 123.994 122.820 0.210 0.000 2.437 57 A HA 0.951 5.271 4.320 0.000 0.000 0.292 57 A C -0.543 177.356 177.584 0.525 0.000 1.173 57 A CA -0.651 51.526 52.037 0.234 0.000 0.785 57 A CB 0.695 19.770 19.000 0.126 0.000 1.351 57 A HN 0.752 nan 8.150 nan 0.000 0.431 58 F N -0.340 119.692 119.950 0.136 0.000 2.480 58 F HA 0.139 4.666 4.527 0.000 0.000 0.280 58 F C 0.530 176.345 175.800 0.025 0.000 1.002 58 F CA 0.707 58.788 58.000 0.136 0.000 1.325 58 F CB 0.326 39.567 39.000 0.401 0.000 1.134 58 F HN 0.523 nan 8.300 nan 0.000 0.646 59 T N 1.910 116.600 114.554 0.227 0.000 2.923 59 T HA -0.090 4.260 4.350 0.000 0.000 0.463 59 T C -0.671 174.093 174.700 0.107 0.000 0.780 59 T CA -0.409 61.744 62.100 0.090 0.000 2.436 59 T CB -1.879 67.026 68.868 0.063 0.000 1.675 59 T HN 0.012 nan 8.240 nan 0.000 0.598 60 V N 3.028 123.040 119.914 0.164 0.000 2.715 60 V HA 0.760 4.880 4.120 0.000 0.000 0.310 60 V C 0.463 176.692 176.094 0.224 0.000 1.054 60 V CA -1.125 61.316 62.300 0.236 0.000 0.928 60 V CB 2.206 34.316 31.823 0.478 0.000 1.007 60 V HN 0.530 nan 8.190 nan 0.000 0.437 61 R N 2.039 122.623 120.500 0.139 0.000 2.393 61 R HA 0.464 4.804 4.340 0.000 0.000 0.310 61 R C 0.322 176.648 176.300 0.042 0.000 0.968 61 R CA -0.337 55.814 56.100 0.085 0.000 0.867 61 R CB 1.679 31.986 30.300 0.013 0.000 1.124 61 R HN 0.872 nan 8.270 nan 0.000 0.450 62 K N 2.386 122.784 120.400 -0.003 0.000 2.309 62 K HA 0.268 4.588 4.320 0.000 0.000 0.210 62 K C -0.001 176.539 176.600 -0.099 0.000 1.114 62 K CA 0.188 56.389 56.287 -0.144 0.000 0.912 62 K CB 0.460 32.725 32.500 -0.390 0.000 1.198 62 K HN 0.581 nan 8.250 nan 0.000 0.471 63 I N 2.017 122.551 120.570 -0.059 0.000 6.251 63 I HA -0.282 3.888 4.170 0.000 0.000 0.126 63 I C 0.148 176.232 176.117 -0.055 0.000 1.823 63 I CA -0.114 61.161 61.300 -0.041 0.000 2.038 63 I CB -1.664 36.314 38.000 -0.037 0.000 3.460 63 I HN 0.251 nan 8.210 nan 0.000 0.169 64 S N 1.608 117.271 115.700 -0.062 0.000 2.423 64 S HA 0.123 4.593 4.470 0.000 0.000 0.244 64 S C 0.766 175.348 174.600 -0.029 0.000 1.267 64 S CA 0.466 58.629 58.200 -0.061 0.000 0.988 64 S CB 0.476 63.638 63.200 -0.063 0.000 0.978 64 S HN 0.612 nan 8.310 nan 0.000 0.506 65 N N 0.294 118.983 118.700 -0.019 0.000 2.292 65 N HA 0.193 4.933 4.740 0.000 0.000 0.284 65 N C 0.706 176.214 175.510 -0.004 0.000 1.387 65 N CA 1.118 54.163 53.050 -0.008 0.000 0.961 65 N CB -0.751 37.737 38.487 0.001 0.000 1.356 65 N HN 0.827 nan 8.380 nan 0.000 0.491 66 G N 2.062 110.859 108.800 -0.006 0.000 4.794 66 G HA2 -0.258 3.702 3.960 0.000 0.000 0.275 66 G HA3 -0.258 3.702 3.960 0.000 0.000 0.275 66 G C -0.128 174.769 174.900 -0.004 0.000 1.648 66 G CA -0.017 45.081 45.100 -0.003 0.000 1.154 66 G HN 0.553 nan 8.290 nan 0.000 0.680 67 E N 1.326 121.525 120.200 -0.000 0.000 2.285 67 E HA 0.594 4.944 4.350 0.000 0.000 0.254 67 E C 0.763 177.364 176.600 0.001 0.000 1.011 67 E CA 0.175 56.575 56.400 0.000 0.000 0.873 67 E CB 1.012 30.715 29.700 0.005 0.000 1.229 67 E HN 0.773 nan 8.360 nan 0.000 0.422 68 G N -0.420 108.382 108.800 0.004 0.000 2.507 68 G HA2 0.490 4.450 3.960 0.000 0.000 0.271 68 G HA3 0.490 4.450 3.960 0.000 0.000 0.271 68 G C -0.458 174.459 174.900 0.029 0.000 1.189 68 G CA -0.190 44.915 45.100 0.008 0.000 0.859 68 G HN 0.256 nan 8.290 nan 0.000 0.542 69 V N -1.685 118.260 119.914 0.052 0.000 3.049 69 V HA 0.803 4.923 4.120 0.000 0.000 0.309 69 V C -0.905 175.272 176.094 0.138 0.000 1.148 69 V CA -1.175 61.183 62.300 0.097 0.000 0.990 69 V CB 2.065 33.980 31.823 0.152 0.000 1.039 69 V HN 0.773 nan 8.190 nan 0.000 0.430 70 E N 1.573 121.839 120.200 0.109 0.000 2.266 70 E HA 0.706 5.056 4.350 0.000 0.000 0.268 70 E C -1.224 175.371 176.600 -0.008 0.000 0.879 70 E CA -0.926 55.527 56.400 0.088 0.000 0.762 70 E CB 3.109 32.839 29.700 0.050 0.000 1.199 70 E HN 0.723 nan 8.360 nan 0.000 0.422 71 R N 1.753 122.196 120.500 -0.096 0.000 2.518 71 R HA 0.224 4.564 4.340 0.000 0.000 0.296 71 R C -1.327 174.668 176.300 -0.507 0.000 1.080 71 R CA -0.496 55.326 56.100 -0.462 0.000 0.922 71 R CB 1.190 30.893 30.300 -0.995 0.000 1.184 71 R HN 0.369 nan 8.270 nan 0.000 0.445 72 V N 2.301 121.984 119.914 -0.385 0.000 2.339 72 V HA 0.469 4.589 4.120 0.000 0.000 0.261 72 V C -0.377 175.518 176.094 -0.332 0.000 1.058 72 V CA -0.535 61.636 62.300 -0.215 0.000 0.897 72 V CB -0.119 31.651 31.823 -0.089 0.000 1.052 72 V HN 0.448 nan 8.190 nan 0.000 0.480 73 F N 3.586 123.438 119.950 -0.164 0.000 2.445 73 F HA 0.381 4.908 4.527 0.000 0.000 0.359 73 F C 1.437 176.983 175.800 -0.423 0.000 1.101 73 F CA -0.190 57.544 58.000 -0.442 0.000 1.177 73 F CB 1.179 39.608 39.000 -0.951 0.000 1.110 73 F HN 0.464 nan 8.300 nan 0.000 0.522 74 Q N 2.201 121.934 119.800 -0.111 0.000 2.425 74 Q HA -0.087 4.253 4.340 0.000 0.000 0.213 74 Q C 1.924 177.843 176.000 -0.135 0.000 0.950 74 Q CA 0.748 56.508 55.803 -0.072 0.000 0.979 74 Q CB -0.782 27.938 28.738 -0.031 0.000 0.997 74 Q HN 1.070 nan 8.270 nan 0.000 0.509 75 T N 0.715 115.060 114.554 -0.348 0.000 12.246 75 T HA -0.365 3.985 4.350 0.000 0.000 0.410 75 T C 1.146 175.683 174.700 -0.270 0.000 1.451 75 T CA 2.405 64.259 62.100 -0.409 0.000 2.343 75 T CB -0.785 67.966 68.868 -0.196 0.000 2.798 75 T HN 0.645 nan 8.240 nan 0.000 0.792 76 H N 1.702 120.747 119.070 -0.042 0.000 2.565 76 H HA 0.331 4.887 4.556 0.000 0.000 0.285 76 H C 1.201 176.479 175.328 -0.084 0.000 1.064 76 H CA 0.943 56.959 56.048 -0.054 0.000 1.196 76 H CB -0.837 28.906 29.762 -0.031 0.000 1.332 76 H HN 0.406 nan 8.280 nan 0.000 0.621 77 S N 0.683 116.360 115.700 -0.039 0.000 2.508 77 S HA 0.180 4.650 4.470 0.000 0.000 0.284 77 S C -1.465 173.030 174.600 -0.174 0.000 1.192 77 S CA -1.609 56.543 58.200 -0.081 0.000 1.070 77 S CB 1.609 64.762 63.200 -0.079 0.000 1.004 77 S HN -0.079 nan 8.310 nan 0.000 0.493 78 P HA -0.189 nan 4.420 nan 0.000 0.218 78 P C 1.639 178.585 177.300 -0.588 0.000 1.152 78 P CA 1.635 64.498 63.100 -0.394 0.000 0.857 78 P CB -0.301 31.183 31.700 -0.360 0.000 0.787 79 V N -2.846 116.830 119.914 -0.397 0.000 2.453 79 V HA -0.233 3.887 4.120 0.000 0.000 0.252 79 V C 2.133 178.022 176.094 -0.342 0.000 1.068 79 V CA 2.045 64.141 62.300 -0.339 0.000 1.070 79 V CB -1.875 29.874 31.823 -0.124 0.000 0.664 79 V HN 0.030 nan 8.190 nan 0.000 0.461 80 V N 1.317 121.039 119.914 -0.320 0.000 2.392 80 V HA -0.301 3.819 4.120 0.000 0.000 0.249 80 V C 1.964 177.876 176.094 -0.303 0.000 1.059 80 V CA 3.140 65.239 62.300 -0.335 0.000 1.051 80 V CB -0.684 30.948 31.823 -0.320 0.000 0.658 80 V HN 1.084 nan 8.190 nan 0.000 0.455 81 D N -0.088 120.093 120.400 -0.365 0.000 4.570 81 D HA -0.274 4.366 4.640 0.000 0.000 0.219 81 D C 0.596 176.816 176.300 -0.134 0.000 0.595 81 D CA 1.974 55.806 54.000 -0.280 0.000 1.484 81 D CB -1.299 39.399 40.800 -0.170 0.000 0.932 81 D HN 0.750 nan 8.370 nan 0.000 0.407 82 S N -0.581 115.064 115.700 -0.092 0.000 2.548 82 S HA 0.570 5.040 4.470 0.000 0.000 0.276 82 S C -1.423 173.136 174.600 -0.069 0.000 1.129 82 S CA -0.504 57.659 58.200 -0.062 0.000 0.931 82 S CB 1.235 64.426 63.200 -0.016 0.000 1.068 82 S HN 0.679 nan 8.310 nan 0.000 0.480 83 I N 4.060 124.591 120.570 -0.064 0.000 2.418 83 I HA 0.505 4.675 4.170 0.000 0.000 0.287 83 I C 0.407 176.488 176.117 -0.059 0.000 1.008 83 I CA -0.210 61.067 61.300 -0.039 0.000 1.104 83 I CB 1.522 39.555 38.000 0.056 0.000 1.264 83 I HN 0.715 nan 8.210 nan 0.000 0.438 84 S N 5.346 121.036 115.700 -0.017 0.000 2.373 84 S HA 0.133 4.603 4.470 0.000 0.000 0.219 84 S C 0.711 175.294 174.600 -0.029 0.000 1.377 84 S CA 0.718 58.909 58.200 -0.015 0.000 1.021 84 S CB 0.590 63.800 63.200 0.017 0.000 0.777 84 S HN 0.781 nan 8.310 nan 0.000 0.463 85 V N -1.396 118.523 119.914 0.007 0.000 3.034 85 V HA 0.160 4.280 4.120 0.000 0.000 0.243 85 V C 0.066 176.183 176.094 0.039 0.000 1.717 85 V CA 0.762 63.076 62.300 0.023 0.000 1.035 85 V CB -0.724 31.095 31.823 -0.008 0.000 0.973 85 V HN 0.634 nan 8.190 nan 0.000 0.404 86 K N 1.297 121.713 120.400 0.026 0.000 2.404 86 K HA -0.253 4.067 4.320 0.000 0.000 0.130 86 K C 0.531 177.143 176.600 0.020 0.000 1.402 86 K CA 1.844 58.145 56.287 0.023 0.000 0.717 86 K CB -0.735 31.781 32.500 0.028 0.000 0.512 86 K HN 0.597 nan 8.250 nan 0.000 1.009 87 R N 2.488 122.998 120.500 0.016 0.000 2.522 87 R HA -0.005 4.335 4.340 0.000 0.000 0.284 87 R C -0.161 176.147 176.300 0.012 0.000 1.032 87 R CA 0.453 56.560 56.100 0.011 0.000 1.049 87 R CB 0.050 30.354 30.300 0.006 0.000 0.956 87 R HN 0.570 nan 8.270 nan 0.000 0.422 88 R N 2.210 122.716 120.500 0.010 0.000 2.720 88 R HA 0.739 5.079 4.340 0.000 0.000 0.272 88 R C -0.344 175.957 176.300 0.002 0.000 0.991 88 R CA -0.816 55.289 56.100 0.008 0.000 1.010 88 R CB 1.673 31.981 30.300 0.012 0.000 1.141 88 R HN 0.621 nan 8.270 nan 0.000 0.494 89 G N -0.308 108.490 108.800 -0.002 0.000 2.870 89 G HA2 0.614 4.574 3.960 0.000 0.000 0.299 89 G HA3 0.614 4.574 3.960 0.000 0.000 0.299 89 G C -1.741 173.159 174.900 0.000 0.000 1.324 89 G CA -0.660 44.439 45.100 -0.001 0.000 0.808 89 G HN 0.739 nan 8.290 nan 0.000 0.535 90 A N -1.030 121.793 122.820 0.006 0.000 2.318 90 A HA 0.724 5.044 4.320 0.000 0.000 0.324 90 A C 0.100 177.697 177.584 0.022 0.000 1.170 90 A CA -0.450 51.592 52.037 0.009 0.000 0.810 90 A CB 1.831 20.837 19.000 0.009 0.000 1.198 90 A HN 1.091 nan 8.150 nan 0.000 0.484 91 V N 1.521 121.448 119.914 0.023 0.000 3.159 91 V HA 0.217 4.337 4.120 0.000 0.000 0.234 91 V C 1.023 177.138 176.094 0.035 0.000 1.313 91 V CA 0.640 62.971 62.300 0.053 0.000 1.271 91 V CB -0.499 31.353 31.823 0.047 0.000 1.053 91 V HN 1.111 nan 8.190 nan 0.000 0.476 92 R N 0.744 121.248 120.500 0.007 0.000 3.267 92 R HA -0.213 4.127 4.340 0.000 0.000 0.254 92 R C -0.514 175.771 176.300 -0.024 0.000 0.993 92 R CA 0.903 56.995 56.100 -0.013 0.000 0.670 92 R CB -1.193 29.092 30.300 -0.024 0.000 1.125 92 R HN 0.437 nan 8.270 nan 0.000 0.434 93 K N -1.732 118.664 120.400 -0.007 0.000 2.685 93 K HA 0.636 4.956 4.320 0.000 0.000 0.290 93 K C -0.194 176.401 176.600 -0.008 0.000 1.018 93 K CA -0.002 56.281 56.287 -0.006 0.000 0.860 93 K CB 0.796 33.316 32.500 0.033 0.000 1.498 93 K HN 0.065 nan 8.250 nan 0.000 0.390 94 A N 0.853 123.664 122.820 -0.015 0.000 1.887 94 A HA 0.300 4.620 4.320 0.000 0.000 0.210 94 A C -0.316 177.220 177.584 -0.081 0.000 1.221 94 A CA 1.109 53.125 52.037 -0.034 0.000 0.635 94 A CB -0.014 18.978 19.000 -0.015 0.000 0.881 94 A HN 0.317 nan 8.150 nan 0.000 0.456 95 K N -0.278 120.060 120.400 -0.103 0.000 2.292 95 K HA 0.629 4.949 4.320 0.000 0.000 0.257 95 K C -1.425 175.013 176.600 -0.270 0.000 0.940 95 K CA -0.206 55.895 56.287 -0.310 0.000 0.811 95 K CB 1.622 33.856 32.500 -0.444 0.000 1.120 95 K HN 0.082 nan 8.250 nan 0.000 0.428 96 L N 4.349 125.359 121.223 -0.354 0.000 2.828 96 L HA 0.301 4.641 4.340 0.000 0.000 0.233 96 L C -0.072 176.611 176.870 -0.311 0.000 1.250 96 L CA 0.134 54.843 54.840 -0.218 0.000 1.125 96 L CB -0.529 41.361 42.059 -0.282 0.000 1.432 96 L HN 0.723 nan 8.230 nan 0.000 0.444 97 Y N -1.297 119.028 120.300 0.043 0.000 2.519 97 Y HA -0.166 4.384 4.550 0.000 0.000 0.287 97 Y C 1.778 177.683 175.900 0.008 0.000 1.128 97 Y CA 0.177 58.282 58.100 0.007 0.000 1.282 97 Y CB -0.272 38.214 38.460 0.043 0.000 1.027 97 Y HN 0.546 nan 8.280 nan 0.000 0.551 98 Y N -2.148 118.219 120.300 0.112 0.000 2.665 98 Y HA 0.060 4.610 4.550 0.000 0.000 0.320 98 Y C 1.192 177.116 175.900 0.040 0.000 1.204 98 Y CA 0.092 58.232 58.100 0.067 0.000 1.315 98 Y CB -0.481 38.003 38.460 0.040 0.000 1.033 98 Y HN 0.108 nan 8.280 nan 0.000 0.509 99 L N -0.458 120.550 121.223 -0.359 0.000 2.609 99 L HA 0.193 4.533 4.340 0.000 0.000 0.230 99 L C 1.945 178.745 176.870 -0.117 0.000 1.087 99 L CA 0.408 55.047 54.840 -0.334 0.000 0.874 99 L CB -0.285 41.525 42.059 -0.415 0.000 1.114 99 L HN 0.215 nan 8.230 nan 0.000 0.488 100 R N 1.939 122.418 120.500 -0.035 0.000 2.148 100 R HA -0.192 4.148 4.340 0.000 0.000 0.230 100 R C 0.258 176.558 176.300 0.000 0.000 1.120 100 R CA 1.401 57.506 56.100 0.009 0.000 0.902 100 R CB -0.649 29.680 30.300 0.049 0.000 0.839 100 R HN 0.299 nan 8.270 nan 0.000 0.431 101 E N 0.854 121.063 120.200 0.015 0.000 1.996 101 E HA 0.260 4.610 4.350 0.000 0.000 0.280 101 E C 0.248 176.855 176.600 0.012 0.000 1.092 101 E CA -0.076 56.334 56.400 0.016 0.000 0.862 101 E CB 0.998 30.714 29.700 0.027 0.000 1.066 101 E HN 0.067 nan 8.360 nan 0.000 0.396 102 R N 1.184 121.683 120.500 -0.001 0.000 4.137 102 R HA 0.198 4.538 4.340 0.000 0.000 0.082 102 R C -0.394 175.904 176.300 -0.004 0.000 0.716 102 R CA 0.862 56.960 56.100 -0.003 0.000 1.733 102 R CB -0.278 30.003 30.300 -0.031 0.000 1.564 102 R HN 0.602 nan 8.270 nan 0.000 0.427 103 T N 0.205 114.752 114.554 -0.012 0.000 0.541 103 T HA -0.125 4.225 4.350 0.000 0.000 0.774 103 T C 0.513 175.206 174.700 -0.011 0.000 0.992 103 T CA 0.548 62.642 62.100 -0.010 0.000 4.077 103 T CB -0.535 68.331 68.868 -0.003 0.000 2.303 103 T HN 0.564 nan 8.240 nan 0.000 0.398 104 G N 0.727 109.520 108.800 -0.011 0.000 2.818 104 G HA2 0.245 4.205 3.960 0.000 0.000 0.235 104 G HA3 0.245 4.205 3.960 0.000 0.000 0.235 104 G C 0.888 175.785 174.900 -0.004 0.000 1.244 104 G CA 0.720 45.814 45.100 -0.010 0.000 0.853 104 G HN 1.051 nan 8.290 nan 0.000 0.596 105 K N -0.772 119.627 120.400 -0.003 0.000 4.770 105 K HA -0.332 3.988 4.320 0.000 0.000 0.417 105 K C 2.065 178.670 176.600 0.008 0.000 0.474 105 K CA 2.442 58.730 56.287 0.002 0.000 1.797 105 K CB -1.722 30.780 32.500 0.003 0.000 1.001 105 K HN 0.975 nan 8.250 nan 0.000 0.567 106 A N 0.055 122.880 122.820 0.008 0.000 2.095 106 A HA 0.409 4.729 4.320 0.000 0.000 0.212 106 A C 2.067 179.661 177.584 0.017 0.000 1.162 106 A CA 1.465 53.513 52.037 0.018 0.000 0.753 106 A CB -0.022 18.989 19.000 0.019 0.000 0.840 106 A HN 0.446 nan 8.150 nan 0.000 0.468 107 A N -0.238 122.580 122.820 -0.004 0.000 2.178 107 A HA 0.201 4.521 4.320 0.000 0.000 0.211 107 A C 1.161 178.729 177.584 -0.027 0.000 1.157 107 A CA -0.348 51.671 52.037 -0.031 0.000 0.780 107 A CB -0.186 18.787 19.000 -0.045 0.000 0.828 107 A HN 0.451 nan 8.150 nan 0.000 0.476 108 R N 0.232 120.727 120.500 -0.007 0.000 2.500 108 R HA 0.132 4.472 4.340 0.000 0.000 0.281 108 R C -0.553 175.752 176.300 0.008 0.000 0.953 108 R CA 0.487 56.585 56.100 -0.002 0.000 1.108 108 R CB -0.107 30.196 30.300 0.005 0.000 0.901 108 R HN 0.530 nan 8.270 nan 0.000 0.410 109 I N -0.439 120.132 120.570 0.001 0.000 2.797 109 I HA 0.517 4.687 4.170 0.000 0.000 0.307 109 I C -0.091 176.034 176.117 0.013 0.000 1.033 109 I CA -1.272 60.036 61.300 0.013 0.000 1.071 109 I CB 1.206 39.204 38.000 -0.003 0.000 1.255 109 I HN 0.170 nan 8.210 nan 0.000 0.445 110 K N 1.303 121.714 120.400 0.019 0.000 2.127 110 K HA 0.491 4.811 4.320 0.000 0.000 0.240 110 K C -0.763 175.841 176.600 0.008 0.000 1.024 110 K CA -0.278 56.017 56.287 0.013 0.000 0.918 110 K CB 0.559 33.068 32.500 0.015 0.000 1.108 110 K HN 0.754 nan 8.250 nan 0.000 0.485 111 E N 0.360 120.563 120.200 0.006 0.000 2.204 111 E HA 0.329 4.679 4.350 0.000 0.000 0.276 111 E C 0.150 176.752 176.600 0.004 0.000 0.974 111 E CA -0.683 55.720 56.400 0.004 0.000 0.815 111 E CB 1.473 31.175 29.700 0.003 0.000 1.119 111 E HN 0.417 nan 8.360 nan 0.000 0.393 112 R N 1.820 122.321 120.500 0.003 0.000 2.190 112 R HA 0.088 4.428 4.340 0.000 0.000 0.209 112 R C -0.379 175.922 176.300 0.003 0.000 1.100 112 R CA 0.576 56.678 56.100 0.003 0.000 0.887 112 R CB -0.439 29.863 30.300 0.003 0.000 0.767 112 R HN 0.553 nan 8.270 nan 0.000 0.466 113 L N 0.600 121.824 121.223 0.003 0.000 2.149 113 L HA -0.224 4.116 4.340 0.000 0.000 0.464 113 L C -1.368 175.503 176.870 0.002 0.000 1.003 113 L CA 0.790 55.631 54.840 0.002 0.000 1.247 113 L CB -0.783 41.278 42.059 0.002 0.000 1.117 113 L HN 0.735 nan 8.230 nan 0.000 0.567 114 N N 0.000 118.701 118.700 0.002 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.051 53.050 0.001 0.000 0.885 114 N CB 0.000 38.488 38.487 0.001 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667