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 3iy0_1_H DATA FIRST_RESID 1 DATA SEQUENCE AVHLQQSGTE LVAPGGGVKL ScGASGYTFT NYDMNWVRQR PGAGLEWIGW DATA SEQUENCE IFPGDGSARG NEKFGGAAAL AAAAAGGTAY MGLGGLSSED SGVYFcARRG DATA SEQUENCE FAGAASFAYW GQGTLVTAGG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 V N 3.579 123.498 119.914 0.009 0.000 2.740 2 V HA 0.398 4.518 4.120 0.000 0.000 0.303 2 V C 0.456 176.590 176.094 0.067 0.000 1.054 2 V CA 0.401 62.640 62.300 -0.101 0.000 1.106 2 V CB 1.040 32.411 31.823 -0.754 0.000 0.957 2 V HN 0.820 nan 8.190 nan 0.000 0.486 3 H N 4.519 123.586 119.070 -0.005 0.000 3.112 3 H HA 0.440 4.996 4.556 0.000 0.000 0.347 3 H C -1.990 173.378 175.328 0.066 0.000 1.188 3 H CA -0.763 55.312 56.048 0.045 0.000 1.240 3 H CB 1.674 31.460 29.762 0.041 0.000 1.920 3 H HN 0.501 nan 8.280 nan 0.000 0.535 4 L N 4.054 124.989 121.223 -0.481 0.000 2.372 4 L HA 0.263 4.603 4.340 0.000 0.000 0.274 4 L C -0.506 176.125 176.870 -0.398 0.000 0.988 4 L CA -0.736 53.941 54.840 -0.272 0.000 0.833 4 L CB 1.997 43.955 42.059 -0.168 0.000 1.236 4 L HN 0.419 nan 8.230 nan 0.000 0.410 5 Q N 3.189 122.928 119.800 -0.102 0.000 2.333 5 Q HA 0.382 4.722 4.340 0.000 0.000 0.265 5 Q C -1.068 174.943 176.000 0.020 0.000 0.989 5 Q CA -0.206 55.624 55.803 0.045 0.000 0.842 5 Q CB 1.573 30.448 28.738 0.228 0.000 1.262 5 Q HN 0.499 nan 8.270 nan 0.000 0.451 6 Q N 1.201 121.019 119.800 0.031 0.000 2.205 6 Q HA 0.555 4.895 4.340 0.000 0.000 0.249 6 Q C -0.308 175.726 176.000 0.057 0.000 0.948 6 Q CA -0.784 55.045 55.803 0.044 0.000 0.895 6 Q CB 1.545 30.317 28.738 0.057 0.000 1.249 6 Q HN 0.856 nan 8.270 nan 0.000 0.458 7 S N -0.244 115.495 115.700 0.066 0.000 2.624 7 S HA 0.450 4.920 4.470 0.000 0.000 0.263 7 S C 0.534 175.169 174.600 0.058 0.000 1.287 7 S CA -0.600 57.637 58.200 0.061 0.000 0.990 7 S CB 0.654 63.895 63.200 0.069 0.000 0.950 7 S HN 0.715 nan 8.310 nan 0.000 0.561 8 G N 0.256 109.085 108.800 0.049 0.000 2.716 8 G HA2 0.392 4.352 3.960 0.000 0.000 0.251 8 G HA3 0.392 4.352 3.960 0.000 0.000 0.251 8 G C -0.083 174.842 174.900 0.041 0.000 1.224 8 G CA -0.631 44.495 45.100 0.042 0.000 0.891 8 G HN 0.800 nan 8.290 nan 0.000 0.561 9 T N 0.387 114.962 114.554 0.035 0.000 2.946 9 T HA 0.186 4.536 4.350 0.000 0.000 0.312 9 T C 0.069 174.790 174.700 0.035 0.000 1.066 9 T CA 0.778 62.898 62.100 0.034 0.000 1.138 9 T CB 0.704 69.588 68.868 0.026 0.000 1.014 9 T HN 0.457 nan 8.240 nan 0.000 0.544 10 E N 1.911 122.135 120.200 0.041 0.000 2.191 10 E HA 0.448 4.798 4.350 0.000 0.000 0.263 10 E C -0.967 175.654 176.600 0.035 0.000 0.881 10 E CA -0.373 56.049 56.400 0.037 0.000 0.757 10 E CB 0.881 30.606 29.700 0.041 0.000 1.147 10 E HN 0.435 nan 8.360 nan 0.000 0.414 11 L N 4.619 125.857 121.223 0.025 0.000 2.277 11 L HA 0.550 4.890 4.340 0.000 0.000 0.284 11 L C -0.579 176.302 176.870 0.018 0.000 1.028 11 L CA -1.130 53.723 54.840 0.023 0.000 0.835 11 L CB 0.827 42.896 42.059 0.018 0.000 1.215 11 L HN 0.326 nan 8.230 nan 0.000 0.425 12 V N 0.692 120.618 119.914 0.021 0.000 2.769 12 V HA 0.958 5.078 4.120 0.000 0.000 0.312 12 V C -0.057 176.045 176.094 0.013 0.000 1.061 12 V CA -0.562 61.747 62.300 0.014 0.000 0.931 12 V CB 1.808 33.638 31.823 0.013 0.000 1.010 12 V HN 0.697 nan 8.190 nan 0.000 0.433 13 A N 4.197 127.022 122.820 0.007 0.000 2.282 13 A HA 0.940 5.260 4.320 0.000 0.000 0.319 13 A C -2.531 175.056 177.584 0.005 0.000 1.121 13 A CA -2.017 50.024 52.037 0.006 0.000 0.836 13 A CB 0.378 19.380 19.000 0.003 0.000 1.146 13 A HN 0.835 nan 8.150 nan 0.000 0.494 14 P HA 0.270 nan 4.420 nan 0.000 0.267 14 P C 0.782 178.081 177.300 -0.002 0.000 1.195 14 P CA 2.269 65.371 63.100 0.003 0.000 0.773 14 P CB 0.244 31.945 31.700 0.003 0.000 0.837 15 G N 1.010 109.807 108.800 -0.004 0.000 2.894 15 G HA2 0.288 4.248 3.960 0.000 0.000 0.247 15 G HA3 0.288 4.248 3.960 0.000 0.000 0.247 15 G C 0.088 174.981 174.900 -0.011 0.000 1.442 15 G CA -0.059 45.036 45.100 -0.009 0.000 0.897 15 G HN 1.114 nan 8.290 nan 0.000 0.550 16 G N -1.461 107.330 108.800 -0.016 0.000 3.137 16 G HA2 0.542 4.502 3.960 0.000 0.000 0.686 16 G HA3 0.542 4.502 3.960 0.000 0.000 0.686 16 G C 0.780 175.665 174.900 -0.025 0.000 0.988 16 G CA 0.695 45.783 45.100 -0.019 0.000 0.789 16 G HN 2.526 nan 8.290 nan 0.000 0.544 17 G N -0.968 107.811 108.800 -0.035 0.000 2.491 17 G HA2 0.912 4.872 3.960 0.000 0.000 0.327 17 G HA3 0.912 4.872 3.960 0.000 0.000 0.327 17 G C -0.379 174.489 174.900 -0.053 0.000 1.189 17 G CA -0.038 45.033 45.100 -0.049 0.000 0.956 17 G HN 1.939 nan 8.290 nan 0.000 0.491 18 V N -0.238 119.631 119.914 -0.074 0.000 2.841 18 V HA 0.749 4.869 4.120 0.000 0.000 0.310 18 V C -0.981 175.050 176.094 -0.105 0.000 1.090 18 V CA -1.079 61.178 62.300 -0.071 0.000 0.930 18 V CB 2.025 33.815 31.823 -0.056 0.000 1.014 18 V HN 0.774 nan 8.190 nan 0.000 0.425 19 K N 5.197 125.549 120.400 -0.079 0.000 2.307 19 K HA 0.699 5.019 4.320 0.000 0.000 0.263 19 K C -1.588 175.004 176.600 -0.013 0.000 0.973 19 K CA -0.621 55.617 56.287 -0.080 0.000 0.846 19 K CB 1.401 33.855 32.500 -0.077 0.000 1.100 19 K HN 0.572 nan 8.250 nan 0.000 0.438 20 L N 2.336 123.528 121.223 -0.051 0.000 2.344 20 L HA 0.485 4.825 4.340 0.000 0.000 0.272 20 L C 0.038 176.998 176.870 0.150 0.000 1.035 20 L CA -0.191 54.669 54.840 0.034 0.000 0.807 20 L CB 1.651 43.699 42.059 -0.018 0.000 1.237 20 L HN 0.791 nan 8.230 nan 0.000 0.442 21 S N -0.311 115.486 115.700 0.162 0.000 2.638 21 S HA 0.744 5.214 4.470 0.000 0.000 0.302 21 S C -0.864 173.780 174.600 0.073 0.000 1.096 21 S CA -0.769 57.425 58.200 -0.010 0.000 0.953 21 S CB 1.807 64.902 63.200 -0.175 0.000 1.107 21 S HN 0.687 nan 8.310 nan 0.000 0.503 22 c N 2.078 120.640 118.600 -0.063 0.000 2.781 22 c HA 0.742 5.312 4.570 0.000 0.000 0.348 22 c C 0.499 174.517 174.090 -0.122 0.000 1.051 22 c CA -0.076 56.218 56.329 -0.058 0.000 1.347 22 c CB -0.449 41.995 42.510 -0.109 0.000 1.846 22 c HN 1.188 nan 8.230 nan 0.000 0.473 23 G N 4.339 113.077 108.800 -0.103 0.000 2.351 23 G HA2 0.570 4.530 3.960 0.000 0.000 0.287 23 G HA3 0.570 4.530 3.960 0.000 0.000 0.287 23 G C 0.068 174.932 174.900 -0.062 0.000 1.159 23 G CA 0.213 45.241 45.100 -0.120 0.000 0.929 23 G HN 1.388 nan 8.290 nan 0.000 0.435 24 A N 2.806 125.567 122.820 -0.098 0.000 2.274 24 A HA 0.809 5.129 4.320 0.000 0.000 0.309 24 A C 0.442 177.933 177.584 -0.155 0.000 1.226 24 A CA -0.244 51.777 52.037 -0.028 0.000 0.853 24 A CB 0.893 19.976 19.000 0.139 0.000 1.146 24 A HN 1.515 nan 8.150 nan 0.000 0.518 25 S N 0.966 116.632 115.700 -0.056 0.000 2.595 25 S HA 0.797 5.267 4.470 0.000 0.000 0.281 25 S C 0.505 175.108 174.600 0.005 0.000 1.117 25 S CA 0.057 58.208 58.200 -0.081 0.000 0.873 25 S CB 1.463 64.653 63.200 -0.017 0.000 1.108 25 S HN 2.524 nan 8.310 nan 0.000 0.477 26 G N -0.050 108.741 108.800 -0.015 0.000 2.194 26 G HA2 -0.115 3.845 3.960 0.000 0.000 0.236 26 G HA3 -0.115 3.845 3.960 0.000 0.000 0.236 26 G C -0.301 174.681 174.900 0.136 0.000 0.987 26 G CA 0.577 45.714 45.100 0.062 0.000 0.635 26 G HN 2.055 nan 8.290 nan 0.000 0.520 27 Y N -1.345 118.948 120.300 -0.012 0.000 2.609 27 Y HA 0.717 5.267 4.550 0.000 0.000 0.336 27 Y C -0.035 175.918 175.900 0.088 0.000 1.129 27 Y CA -0.940 57.172 58.100 0.020 0.000 1.040 27 Y CB 0.417 38.854 38.460 -0.038 0.000 1.310 27 Y HN 0.126 nan 8.280 nan 0.000 0.460 28 T N 4.209 118.865 114.554 0.171 0.000 2.761 28 T HA 0.018 4.368 4.350 0.000 0.000 0.287 28 T C 0.660 175.456 174.700 0.159 0.000 0.931 28 T CA 0.126 62.292 62.100 0.110 0.000 1.164 28 T CB -0.143 68.806 68.868 0.136 0.000 0.876 28 T HN 0.662 nan 8.240 nan 0.000 0.534 29 F N 3.967 123.808 119.950 -0.182 0.000 2.091 29 F HA -0.227 4.300 4.527 0.000 0.000 0.299 29 F C 2.755 178.622 175.800 0.111 0.000 1.103 29 F CA 2.292 60.211 58.000 -0.135 0.000 1.228 29 F CB -0.773 38.138 39.000 -0.148 0.000 0.984 29 F HN 0.656 nan 8.300 nan 0.000 0.477 30 T N -1.383 113.244 114.554 0.121 0.000 2.929 30 T HA -0.174 4.176 4.350 0.000 0.000 0.271 30 T C 1.745 176.461 174.700 0.027 0.000 1.085 30 T CA 1.518 63.640 62.100 0.038 0.000 1.125 30 T CB -0.628 68.304 68.868 0.106 0.000 0.874 30 T HN 0.256 nan 8.240 nan 0.000 0.494 31 N N 0.460 119.196 118.700 0.059 0.000 2.453 31 N HA 0.073 4.813 4.740 0.000 0.000 0.183 31 N C -0.560 174.785 175.510 -0.275 0.000 1.041 31 N CA 0.705 53.713 53.050 -0.070 0.000 0.900 31 N CB -0.133 38.326 38.487 -0.047 0.000 0.961 31 N HN 0.584 nan 8.380 nan 0.000 0.443 32 Y N 0.106 120.392 120.300 -0.024 0.000 2.545 32 Y HA 0.195 4.745 4.550 0.000 0.000 0.348 32 Y C -0.274 175.403 175.900 -0.372 0.000 1.002 32 Y CA -1.625 56.382 58.100 -0.155 0.000 1.039 32 Y CB 1.270 39.612 38.460 -0.197 0.000 1.271 32 Y HN -0.078 nan 8.280 nan 0.000 0.467 33 D N 1.456 121.575 120.400 -0.469 0.000 2.255 33 D HA 0.290 4.930 4.640 0.000 0.000 0.249 33 D C -0.693 175.334 176.300 -0.455 0.000 1.078 33 D CA -0.438 53.044 54.000 -0.863 0.000 0.896 33 D CB 1.739 41.471 40.800 -1.779 0.000 1.194 33 D HN 0.381 nan 8.370 nan 0.000 0.429 34 M N 1.877 121.276 119.600 -0.334 0.000 2.264 34 M HA 0.288 4.768 4.480 0.000 0.000 0.352 34 M C -0.875 175.330 176.300 -0.158 0.000 1.173 34 M CA -0.347 54.804 55.300 -0.249 0.000 1.075 34 M CB 0.910 33.432 32.600 -0.130 0.000 1.621 34 M HN 0.284 nan 8.290 nan 0.000 0.457 35 N N 2.690 121.174 118.700 -0.361 0.000 2.362 35 N HA 0.497 5.237 4.740 0.000 0.000 0.299 35 N C -1.885 173.290 175.510 -0.559 0.000 1.170 35 N CA -0.286 52.629 53.050 -0.225 0.000 0.825 35 N CB 1.580 39.889 38.487 -0.298 0.000 1.299 35 N HN 0.595 nan 8.380 nan 0.000 0.502 36 W N 0.424 121.553 121.300 -0.285 0.000 2.883 36 W HA 0.554 5.214 4.660 0.000 0.000 0.335 36 W C -0.649 175.719 176.519 -0.252 0.000 1.083 36 W CA -0.529 56.666 57.345 -0.250 0.000 1.233 36 W CB 1.306 30.624 29.460 -0.237 0.000 1.412 36 W HN -0.033 nan 8.180 nan 0.000 0.490 37 V N 3.087 123.104 119.914 0.171 0.000 2.823 37 V HA 0.590 4.710 4.120 0.000 0.000 0.312 37 V C -0.427 175.862 176.094 0.326 0.000 1.072 37 V CA -1.395 61.060 62.300 0.258 0.000 0.937 37 V CB 2.041 34.128 31.823 0.439 0.000 1.013 37 V HN 0.523 nan 8.190 nan 0.000 0.430 38 R N 2.526 123.157 120.500 0.217 0.000 2.664 38 R HA 0.699 5.039 4.340 0.000 0.000 0.286 38 R C -0.987 175.391 176.300 0.130 0.000 0.967 38 R CA -0.552 55.604 56.100 0.094 0.000 0.933 38 R CB 1.767 32.138 30.300 0.118 0.000 1.146 38 R HN 0.830 nan 8.270 nan 0.000 0.468 39 Q N 3.520 123.322 119.800 0.003 0.000 2.263 39 Q HA 0.375 4.715 4.340 0.000 0.000 0.266 39 Q C -1.527 174.461 176.000 -0.020 0.000 1.002 39 Q CA -0.691 55.161 55.803 0.082 0.000 0.790 39 Q CB 1.667 30.542 28.738 0.229 0.000 1.272 39 Q HN 0.586 nan 8.270 nan 0.000 0.435 40 R N 3.635 124.147 120.500 0.019 0.000 2.807 40 R HA 0.404 4.744 4.340 0.000 0.000 0.276 40 R C -1.961 174.355 176.300 0.026 0.000 0.979 40 R CA -1.978 54.124 56.100 0.005 0.000 0.928 40 R CB 1.438 31.750 30.300 0.019 0.000 1.191 40 R HN 0.481 nan 8.270 nan 0.000 0.471 41 P HA -0.212 nan 4.420 nan 0.000 0.210 41 P C 0.223 177.538 177.300 0.026 0.000 1.151 41 P CA 1.242 64.354 63.100 0.020 0.000 0.949 41 P CB 0.011 31.720 31.700 0.015 0.000 0.786 42 G N -3.678 105.138 108.800 0.026 0.000 2.389 42 G HA2 0.465 4.425 3.960 0.000 0.000 0.328 42 G HA3 0.465 4.425 3.960 0.000 0.000 0.328 42 G C 0.211 175.134 174.900 0.038 0.000 1.133 42 G CA 0.195 45.312 45.100 0.028 0.000 0.891 42 G HN 0.383 nan 8.290 nan 0.000 0.485 43 A N 0.077 122.924 122.820 0.045 0.000 3.624 43 A HA 0.293 4.613 4.320 0.000 0.000 0.225 43 A C 2.153 179.786 177.584 0.080 0.000 0.899 43 A CA 1.358 53.432 52.037 0.061 0.000 1.848 43 A CB -1.713 17.325 19.000 0.064 0.000 0.804 43 A HN 2.980 nan 8.150 nan 0.000 0.720 44 G N -1.098 107.747 108.800 0.074 0.000 2.601 44 G HA2 -0.038 3.922 3.960 0.000 0.000 0.252 44 G HA3 -0.038 3.922 3.960 0.000 0.000 0.252 44 G C -0.156 174.817 174.900 0.121 0.000 1.294 44 G CA -0.047 45.105 45.100 0.086 0.000 0.912 44 G HN 1.530 nan 8.290 nan 0.000 0.574 45 L N 1.085 122.390 121.223 0.137 0.000 2.281 45 L HA 0.503 4.843 4.340 0.000 0.000 0.285 45 L C 0.489 177.500 176.870 0.234 0.000 1.074 45 L CA 0.055 55.012 54.840 0.196 0.000 0.817 45 L CB 0.916 43.090 42.059 0.191 0.000 1.168 45 L HN 0.581 nan 8.230 nan 0.000 0.434 46 E N 2.758 123.122 120.200 0.274 0.000 2.246 46 E HA 0.120 4.470 4.350 0.000 0.000 0.266 46 E C -1.486 175.304 176.600 0.317 0.000 0.880 46 E CA -0.777 55.813 56.400 0.317 0.000 0.762 46 E CB 2.013 31.930 29.700 0.363 0.000 1.180 46 E HN 0.398 nan 8.360 nan 0.000 0.416 47 W N 4.975 126.383 121.300 0.180 0.000 2.253 47 W HA 0.157 4.817 4.660 0.000 0.000 0.322 47 W C 0.033 176.548 176.519 -0.006 0.000 1.342 47 W CA 0.215 57.651 57.345 0.153 0.000 1.218 47 W CB 0.390 29.974 29.460 0.207 0.000 1.205 47 W HN 0.661 nan 8.180 nan 0.000 0.551 48 I N 3.887 123.970 120.570 -0.813 0.000 2.512 48 I HA 0.338 4.508 4.170 0.000 0.000 0.247 48 I C 1.408 176.810 176.117 -1.192 0.000 1.094 48 I CA 1.086 61.769 61.300 -1.028 0.000 1.427 48 I CB -0.244 37.261 38.000 -0.824 0.000 1.149 48 I HN 0.577 nan 8.210 nan 0.000 0.438 49 G N -0.852 107.024 108.800 -1.541 0.000 2.313 49 G HA2 0.279 4.239 3.960 0.000 0.000 0.296 49 G HA3 0.279 4.239 3.960 0.000 0.000 0.296 49 G C -2.430 172.256 174.900 -0.355 0.000 1.356 49 G CA -0.461 43.868 45.100 -1.285 0.000 0.833 49 G HN 0.176 nan 8.290 nan 0.000 0.552 50 W N -0.322 120.976 121.300 -0.003 0.000 2.992 50 W HA 0.883 5.543 4.660 0.000 0.000 0.342 50 W C -0.760 175.817 176.519 0.098 0.000 1.176 50 W CA -2.189 55.232 57.345 0.126 0.000 1.118 50 W CB 0.663 30.259 29.460 0.228 0.000 1.457 50 W HN 0.887 nan 8.180 nan 0.000 0.573 51 I N -0.583 120.267 120.570 0.467 0.000 2.692 51 I HA 0.533 4.703 4.170 0.000 0.000 0.293 51 I C -1.866 174.294 176.117 0.071 0.000 1.200 51 I CA -1.177 60.326 61.300 0.338 0.000 1.036 51 I CB 2.080 40.235 38.000 0.259 0.000 1.258 51 I HN 0.341 nan 8.210 nan 0.000 0.421 52 F N 5.238 125.276 119.950 0.147 0.000 2.404 52 F HA 0.482 5.009 4.527 0.000 0.000 0.354 52 F C -1.752 174.059 175.800 0.018 0.000 1.122 52 F CA -1.747 56.263 58.000 0.017 0.000 1.080 52 F CB 1.820 40.827 39.000 0.011 0.000 1.131 52 F HN 0.327 nan 8.300 nan 0.000 0.471 53 P HA 0.008 nan 4.420 nan 0.000 0.237 53 P C 1.472 178.864 177.300 0.154 0.000 1.178 53 P CA 0.632 63.791 63.100 0.099 0.000 0.766 53 P CB 0.331 31.917 31.700 -0.190 0.000 0.876 54 G N 0.955 109.854 108.800 0.164 0.000 2.408 54 G HA2 -0.156 3.804 3.960 0.000 0.000 0.215 54 G HA3 -0.156 3.804 3.960 0.000 0.000 0.215 54 G C 0.815 175.770 174.900 0.092 0.000 1.156 54 G CA 1.041 46.207 45.100 0.111 0.000 0.793 54 G HN 0.356 nan 8.290 nan 0.000 0.535 55 D N -3.366 117.102 120.400 0.112 0.000 2.516 55 D HA 0.225 4.865 4.640 0.000 0.000 0.241 55 D C 1.339 177.710 176.300 0.119 0.000 1.246 55 D CA 0.647 54.700 54.000 0.088 0.000 0.808 55 D CB -0.442 40.381 40.800 0.038 0.000 1.147 55 D HN 0.592 nan 8.370 nan 0.000 0.527 56 G N 0.351 109.254 108.800 0.172 0.000 2.132 56 G HA2 -0.243 3.717 3.960 0.000 0.000 0.228 56 G HA3 -0.243 3.717 3.960 0.000 0.000 0.228 56 G C 0.205 175.222 174.900 0.196 0.000 1.000 56 G CA 0.101 45.306 45.100 0.175 0.000 0.693 56 G HN 0.397 nan 8.290 nan 0.000 0.515 57 S N -0.174 115.682 115.700 0.261 0.000 2.573 57 S HA 0.580 5.050 4.470 0.000 0.000 0.277 57 S C 0.581 175.382 174.600 0.335 0.000 1.346 57 S CA 0.594 58.972 58.200 0.297 0.000 1.034 57 S CB 1.636 65.069 63.200 0.387 0.000 0.879 57 S HN 1.798 nan 8.310 nan 0.000 0.528 58 A N 2.680 125.651 122.820 0.251 0.000 2.569 58 A HA 0.564 4.885 4.320 0.000 0.000 0.282 58 A C -0.340 177.271 177.584 0.046 0.000 1.165 58 A CA -0.669 51.468 52.037 0.167 0.000 0.747 58 A CB 0.678 19.731 19.000 0.089 0.000 1.215 58 A HN 0.737 nan 8.150 nan 0.000 0.431 59 R N 1.946 122.365 120.500 -0.135 0.000 2.295 59 R HA 0.612 4.952 4.340 0.000 0.000 0.324 59 R C 0.128 176.195 176.300 -0.388 0.000 0.968 59 R CA 0.075 55.953 56.100 -0.370 0.000 0.837 59 R CB 1.432 31.227 30.300 -0.841 0.000 1.133 59 R HN 0.826 nan 8.270 nan 0.000 0.450 60 G N 2.492 111.165 108.800 -0.213 0.000 2.524 60 G HA2 0.119 4.079 3.960 0.000 0.000 0.310 60 G HA3 0.119 4.079 3.960 0.000 0.000 0.310 60 G C -1.182 173.677 174.900 -0.069 0.000 1.279 60 G CA -0.697 44.279 45.100 -0.206 0.000 0.974 60 G HN 0.598 nan 8.290 nan 0.000 0.484 61 N N 1.201 119.856 118.700 -0.074 0.000 2.447 61 N HA -0.050 4.690 4.740 0.000 0.000 0.263 61 N C 1.828 177.433 175.510 0.159 0.000 1.226 61 N CA -0.008 53.137 53.050 0.158 0.000 0.906 61 N CB 0.965 39.602 38.487 0.250 0.000 1.060 61 N HN 0.754 nan 8.380 nan 0.000 0.468 62 E N 4.719 124.997 120.200 0.129 0.000 2.136 62 E HA -0.281 4.069 4.350 0.000 0.000 0.202 62 E C 0.555 177.192 176.600 0.060 0.000 1.019 62 E CA 1.366 57.812 56.400 0.078 0.000 0.819 62 E CB -0.255 29.485 29.700 0.066 0.000 0.739 62 E HN 0.617 nan 8.360 nan 0.000 0.458 63 K N -0.168 120.285 120.400 0.087 0.000 2.281 63 K HA -0.090 4.230 4.320 0.000 0.000 0.203 63 K C 0.971 177.398 176.600 -0.287 0.000 1.046 63 K CA 1.040 57.287 56.287 -0.067 0.000 0.938 63 K CB -0.147 32.331 32.500 -0.037 0.000 0.737 63 K HN 0.214 nan 8.250 nan 0.000 0.458 64 F N -0.264 119.678 119.950 -0.013 0.000 2.791 64 F HA 0.236 4.763 4.527 0.000 0.000 0.308 64 F C 1.795 177.561 175.800 -0.058 0.000 1.138 64 F CA -0.607 57.370 58.000 -0.039 0.000 1.294 64 F CB 0.185 39.145 39.000 -0.067 0.000 0.975 64 F HN -0.033 nan 8.300 nan 0.000 0.512 65 G N 0.943 109.777 108.800 0.056 0.000 2.681 65 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 65 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 65 G C 1.930 176.835 174.900 0.009 0.000 1.210 65 G CA 1.362 46.475 45.100 0.023 0.000 0.783 65 G HN 0.519 nan 8.290 nan 0.000 0.609 66 G N 0.115 108.911 108.800 -0.006 0.000 2.545 66 G HA2 0.285 4.245 3.960 0.000 0.000 0.212 66 G HA3 0.285 4.245 3.960 0.000 0.000 0.212 66 G C 1.990 176.883 174.900 -0.012 0.000 1.144 66 G CA 1.122 46.214 45.100 -0.014 0.000 0.813 66 G HN 0.723 nan 8.290 nan 0.000 0.531 67 A N 0.211 123.033 122.820 0.003 0.000 2.024 67 A HA 0.494 4.814 4.320 0.000 0.000 0.220 67 A C 1.463 179.052 177.584 0.008 0.000 1.164 67 A CA 1.659 53.708 52.037 0.020 0.000 0.643 67 A CB -0.292 18.741 19.000 0.056 0.000 0.806 67 A HN 0.985 nan 8.150 nan 0.000 0.451 68 A N -1.187 121.636 122.820 0.006 0.000 2.371 68 A HA 0.712 5.032 4.320 0.000 0.000 0.311 68 A C -0.278 177.227 177.584 -0.132 0.000 1.068 68 A CA 0.124 52.100 52.037 -0.101 0.000 0.744 68 A CB 1.213 20.127 19.000 -0.143 0.000 1.239 68 A HN 1.286 nan 8.150 nan 0.000 0.435 69 A N 2.929 125.643 122.820 -0.178 0.000 2.293 69 A HA 0.623 4.943 4.320 0.000 0.000 0.312 69 A C -0.679 176.793 177.584 -0.187 0.000 1.309 69 A CA -0.321 51.630 52.037 -0.144 0.000 0.839 69 A CB 0.065 19.000 19.000 -0.109 0.000 1.155 69 A HN 0.780 nan 8.150 nan 0.000 0.501 70 L N 2.841 123.971 121.223 -0.155 0.000 2.268 70 L HA 0.553 4.893 4.340 0.000 0.000 0.289 70 L C 0.567 177.444 176.870 0.012 0.000 1.064 70 L CA -0.116 54.645 54.840 -0.132 0.000 0.824 70 L CB 0.968 42.981 42.059 -0.078 0.000 1.202 70 L HN 0.754 nan 8.230 nan 0.000 0.433 71 A N 3.407 126.258 122.820 0.051 0.000 2.356 71 A HA 0.952 5.272 4.320 0.000 0.000 0.323 71 A C -0.632 177.112 177.584 0.267 0.000 1.119 71 A CA -0.465 51.647 52.037 0.126 0.000 0.790 71 A CB 1.797 20.832 19.000 0.059 0.000 1.273 71 A HN 0.700 nan 8.150 nan 0.000 0.452 72 A N 0.157 123.149 122.820 0.286 0.000 2.414 72 A HA 0.807 5.127 4.320 0.000 0.000 0.306 72 A C -0.353 177.434 177.584 0.339 0.000 1.054 72 A CA 0.053 52.326 52.037 0.395 0.000 0.724 72 A CB 1.405 20.665 19.000 0.434 0.000 1.267 72 A HN 2.293 nan 8.150 nan 0.000 0.418 73 A N 1.577 124.592 122.820 0.324 0.000 2.285 73 A HA 0.742 5.062 4.320 0.000 0.000 0.310 73 A C 0.439 178.057 177.584 0.055 0.000 1.266 73 A CA 0.159 52.314 52.037 0.196 0.000 0.832 73 A CB 0.245 19.386 19.000 0.235 0.000 1.163 73 A HN 2.179 nan 8.150 nan 0.000 0.499 74 A N 1.760 124.642 122.820 0.103 0.000 2.327 74 A HA 0.626 4.946 4.320 0.000 0.000 0.255 74 A C 1.482 179.053 177.584 -0.022 0.000 1.099 74 A CA 0.590 52.660 52.037 0.053 0.000 0.801 74 A CB -0.223 18.860 19.000 0.138 0.000 1.062 74 A HN 2.698 nan 8.150 nan 0.000 0.496 75 A N -1.324 121.467 122.820 -0.048 0.000 3.930 75 A HA -0.153 4.167 4.320 0.000 0.000 0.267 75 A C 1.896 179.426 177.584 -0.090 0.000 0.971 75 A CA 2.432 54.440 52.037 -0.049 0.000 1.197 75 A CB -1.883 17.109 19.000 -0.014 0.000 1.073 75 A HN 2.357 nan 8.150 nan 0.000 0.871 76 G N -2.434 106.274 108.800 -0.153 0.000 2.724 76 G HA2 0.497 4.457 3.960 0.000 0.000 0.205 76 G HA3 0.497 4.457 3.960 0.000 0.000 0.205 76 G C 1.888 176.567 174.900 -0.368 0.000 1.112 76 G CA 1.503 46.493 45.100 -0.184 0.000 0.793 76 G HN 2.251 nan 8.290 nan 0.000 0.526 77 G N -0.300 108.113 108.800 -0.645 0.000 2.168 77 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 77 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 77 G C 0.272 174.395 174.900 -1.295 0.000 0.997 77 G CA 0.812 45.277 45.100 -1.058 0.000 0.708 77 G HN 0.733 nan 8.290 nan 0.000 0.520 78 T N 0.268 114.226 114.554 -0.993 0.000 2.855 78 T HA 0.769 5.119 4.350 0.000 0.000 0.281 78 T C 0.245 174.747 174.700 -0.329 0.000 1.007 78 T CA 0.363 62.114 62.100 -0.583 0.000 1.009 78 T CB 1.986 70.605 68.868 -0.414 0.000 0.983 78 T HN 1.336 nan 8.240 nan 0.000 0.455 79 A N 2.485 125.228 122.820 -0.128 0.000 2.355 79 A HA 0.864 5.184 4.320 0.000 0.000 0.324 79 A C -1.726 175.864 177.584 0.009 0.000 1.117 79 A CA -0.715 51.450 52.037 0.212 0.000 0.785 79 A CB 0.914 20.195 19.000 0.468 0.000 1.254 79 A HN 0.802 nan 8.150 nan 0.000 0.453 80 Y N -0.134 120.332 120.300 0.277 0.000 2.524 80 Y HA 0.651 5.201 4.550 0.000 0.000 0.347 80 Y C -0.125 175.567 175.900 -0.347 0.000 1.005 80 Y CA -0.669 57.453 58.100 0.036 0.000 1.025 80 Y CB 2.461 40.908 38.460 -0.022 0.000 1.275 80 Y HN 0.693 nan 8.280 nan 0.000 0.460 81 M N 2.461 121.703 119.600 -0.597 0.000 2.053 81 M HA 0.647 5.127 4.480 0.000 0.000 0.297 81 M C -0.781 175.215 176.300 -0.507 0.000 0.921 81 M CA -0.441 54.318 55.300 -0.903 0.000 0.918 81 M CB 0.909 32.430 32.600 -1.798 0.000 1.499 81 M HN 0.866 nan 8.290 nan 0.000 0.422 82 G N 5.651 114.254 108.800 -0.328 0.000 2.339 82 G HA2 0.563 4.523 3.960 0.000 0.000 0.287 82 G HA3 0.563 4.523 3.960 0.000 0.000 0.287 82 G C -0.896 173.861 174.900 -0.238 0.000 1.163 82 G CA -0.567 44.395 45.100 -0.230 0.000 0.872 82 G HN 0.729 nan 8.290 nan 0.000 0.464 83 L N 2.332 123.421 121.223 -0.223 0.000 2.343 83 L HA 0.493 4.833 4.340 0.000 0.000 0.275 83 L C 1.560 178.364 176.870 -0.110 0.000 1.056 83 L CA -0.738 53.989 54.840 -0.188 0.000 0.804 83 L CB 1.761 43.673 42.059 -0.245 0.000 1.203 83 L HN 0.678 nan 8.230 nan 0.000 0.440 84 G N 1.336 110.092 108.800 -0.072 0.000 2.830 84 G HA2 0.079 4.039 3.960 0.000 0.000 0.172 84 G HA3 0.079 4.039 3.960 0.000 0.000 0.172 84 G C 0.607 175.485 174.900 -0.037 0.000 1.782 84 G CA 0.351 45.421 45.100 -0.050 0.000 0.900 84 G HN 0.751 nan 8.290 nan 0.000 0.389 85 G N 0.127 108.912 108.800 -0.026 0.000 4.126 85 G HA2 0.463 4.423 3.960 0.000 0.000 0.282 85 G HA3 0.463 4.423 3.960 0.000 0.000 0.282 85 G C 0.187 175.082 174.900 -0.009 0.000 1.221 85 G CA -0.616 44.473 45.100 -0.019 0.000 1.527 85 G HN 0.450 nan 8.290 nan 0.000 0.612 86 L N 2.023 123.243 121.223 -0.005 0.000 2.822 86 L HA -0.060 4.280 4.340 0.000 0.000 0.288 86 L C 1.223 178.101 176.870 0.014 0.000 1.182 86 L CA 0.162 55.009 54.840 0.011 0.000 0.936 86 L CB -0.517 41.550 42.059 0.014 0.000 1.269 86 L HN 0.499 nan 8.230 nan 0.000 0.476 87 S N 0.777 116.488 115.700 0.019 0.000 2.776 87 S HA 0.411 4.881 4.470 0.000 0.000 0.306 87 S C 1.030 175.646 174.600 0.028 0.000 1.114 87 S CA -0.176 58.033 58.200 0.016 0.000 0.973 87 S CB 1.604 64.809 63.200 0.008 0.000 1.250 87 S HN 0.632 nan 8.310 nan 0.000 0.549 88 S N -0.444 115.270 115.700 0.023 0.000 2.453 88 S HA -0.030 4.440 4.470 0.000 0.000 0.231 88 S C 1.305 175.927 174.600 0.036 0.000 1.005 88 S CA 0.991 59.208 58.200 0.029 0.000 0.949 88 S CB -0.755 62.458 63.200 0.020 0.000 0.774 88 S HN 0.698 nan 8.310 nan 0.000 0.510 89 E N 1.495 121.713 120.200 0.030 0.000 2.401 89 E HA -0.041 4.309 4.350 0.000 0.000 0.199 89 E C 0.627 177.265 176.600 0.063 0.000 1.023 89 E CA 0.843 57.262 56.400 0.032 0.000 0.859 89 E CB -0.299 29.407 29.700 0.011 0.000 0.780 89 E HN 0.587 nan 8.360 nan 0.000 0.523 90 D N -1.309 119.143 120.400 0.087 0.000 2.360 90 D HA 0.083 4.723 4.640 0.000 0.000 0.210 90 D C -0.311 176.101 176.300 0.186 0.000 1.047 90 D CA 0.144 54.243 54.000 0.166 0.000 0.854 90 D CB 0.304 41.196 40.800 0.154 0.000 0.936 90 D HN -0.134 nan 8.370 nan 0.000 0.514 91 S N 0.485 116.248 115.700 0.104 0.000 2.498 91 S HA 0.527 4.997 4.470 0.000 0.000 0.281 91 S C 0.557 175.168 174.600 0.018 0.000 1.265 91 S CA 0.141 58.387 58.200 0.077 0.000 1.071 91 S CB 0.795 64.023 63.200 0.046 0.000 0.894 91 S HN 0.361 nan 8.310 nan 0.000 0.491 92 G N 1.812 110.591 108.800 -0.035 0.000 2.341 92 G HA2 0.424 4.384 3.960 0.000 0.000 0.299 92 G HA3 0.424 4.384 3.960 0.000 0.000 0.299 92 G C -1.740 172.981 174.900 -0.298 0.000 1.274 92 G CA -0.622 44.366 45.100 -0.186 0.000 0.853 92 G HN 0.582 nan 8.290 nan 0.000 0.493 93 V N 0.503 120.178 119.914 -0.399 0.000 2.459 93 V HA 0.595 4.715 4.120 0.000 0.000 0.295 93 V C -1.209 174.511 176.094 -0.623 0.000 1.029 93 V CA -0.592 61.459 62.300 -0.415 0.000 0.874 93 V CB 1.095 32.702 31.823 -0.360 0.000 0.985 93 V HN 0.556 nan 8.190 nan 0.000 0.438 94 Y N 3.956 124.122 120.300 -0.223 0.000 2.352 94 Y HA 0.665 5.215 4.550 0.000 0.000 0.339 94 Y C -0.295 175.493 175.900 -0.186 0.000 0.992 94 Y CA -0.634 57.420 58.100 -0.078 0.000 1.100 94 Y CB 1.491 39.997 38.460 0.077 0.000 1.192 94 Y HN 0.488 nan 8.280 nan 0.000 0.458 95 F N 1.529 121.663 119.950 0.307 0.000 2.458 95 F HA 0.518 5.045 4.527 0.000 0.000 0.330 95 F C -0.079 175.637 175.800 -0.141 0.000 1.082 95 F CA -1.150 56.952 58.000 0.170 0.000 0.995 95 F CB 1.259 40.470 39.000 0.352 0.000 1.170 95 F HN 0.409 nan 8.300 nan 0.000 0.478 96 c N 3.222 121.725 118.600 -0.161 0.000 2.281 96 c HA 0.925 5.495 4.570 0.000 0.000 0.325 96 c C -0.348 173.366 174.090 -0.626 0.000 1.282 96 c CA -0.225 55.630 56.329 -0.790 0.000 1.640 96 c CB -1.177 40.924 42.510 -0.682 0.000 2.288 96 c HN 0.885 nan 8.230 nan 0.000 0.507 97 A N 6.655 128.928 122.820 -0.913 0.000 2.475 97 A HA 0.925 5.245 4.320 0.000 0.000 0.301 97 A C -0.811 176.214 177.584 -0.932 0.000 1.059 97 A CA -0.606 50.740 52.037 -1.152 0.000 0.710 97 A CB 1.380 19.166 19.000 -2.023 0.000 1.288 97 A HN 0.941 nan 8.150 nan 0.000 0.408 98 R N 0.427 120.512 120.500 -0.690 0.000 2.888 98 R HA 0.572 4.912 4.340 0.000 0.000 0.264 98 R C -0.539 175.638 176.300 -0.206 0.000 1.045 98 R CA -0.776 55.075 56.100 -0.415 0.000 0.962 98 R CB 1.774 31.852 30.300 -0.369 0.000 1.210 98 R HN 0.923 nan 8.270 nan 0.000 0.479 99 R N -1.032 119.408 120.500 -0.099 0.000 2.541 99 R HA 0.316 4.656 4.340 0.000 0.000 0.263 99 R C 0.852 177.142 176.300 -0.016 0.000 1.112 99 R CA 0.134 56.252 56.100 0.031 0.000 1.170 99 R CB 0.806 31.180 30.300 0.124 0.000 1.167 99 R HN 0.805 nan 8.270 nan 0.000 0.582 100 G N -0.002 108.833 108.800 0.058 0.000 2.828 100 G HA2 0.046 4.006 3.960 0.000 0.000 0.201 100 G HA3 0.046 4.006 3.960 0.000 0.000 0.201 100 G C -0.018 175.093 174.900 0.351 0.000 1.102 100 G CA 0.112 45.298 45.100 0.143 0.000 0.815 100 G HN 0.224 nan 8.290 nan 0.000 0.590 101 F N 0.241 120.233 119.950 0.071 0.000 2.390 101 F HA 0.704 5.231 4.527 0.000 0.000 0.314 101 F C 1.137 177.037 175.800 0.167 0.000 1.012 101 F CA -0.742 57.321 58.000 0.105 0.000 1.122 101 F CB 1.430 40.456 39.000 0.043 0.000 1.829 101 F HN 0.071 nan 8.300 nan 0.000 0.557 102 A N -0.945 122.044 122.820 0.281 0.000 2.622 102 A HA 0.479 4.799 4.320 0.000 0.000 0.283 102 A C 0.659 178.311 177.584 0.113 0.000 0.998 102 A CA 0.512 52.634 52.037 0.142 0.000 0.985 102 A CB -0.569 18.440 19.000 0.015 0.000 1.236 102 A HN 0.754 nan 8.150 nan 0.000 0.559 103 G N -0.769 108.152 108.800 0.201 0.000 3.528 103 G HA2 0.520 4.480 3.960 0.000 0.000 0.266 103 G HA3 0.520 4.480 3.960 0.000 0.000 0.266 103 G C 0.147 175.121 174.900 0.123 0.000 1.004 103 G CA 0.753 45.945 45.100 0.154 0.000 0.853 103 G HN 1.153 nan 8.290 nan 0.000 0.501 104 A N 0.071 122.963 122.820 0.120 0.000 2.442 104 A HA 0.707 5.027 4.320 0.000 0.000 0.284 104 A C 0.503 178.091 177.584 0.006 0.000 1.058 104 A CA 0.183 52.234 52.037 0.024 0.000 0.738 104 A CB 1.229 20.204 19.000 -0.041 0.000 1.242 104 A HN 0.762 nan 8.150 nan 0.000 0.421 105 A N 1.697 124.488 122.820 -0.049 0.000 2.261 105 A HA 0.407 4.727 4.320 0.000 0.000 0.208 105 A C 0.967 178.431 177.584 -0.200 0.000 1.223 105 A CA 0.417 52.408 52.037 -0.077 0.000 0.833 105 A CB -0.377 18.562 19.000 -0.102 0.000 0.830 105 A HN 0.717 nan 8.150 nan 0.000 0.483 106 S N 0.468 116.064 115.700 -0.173 0.000 2.549 106 S HA 0.372 4.842 4.470 0.000 0.000 0.283 106 S C -0.397 174.172 174.600 -0.053 0.000 1.320 106 S CA -0.069 57.993 58.200 -0.229 0.000 1.058 106 S CB -0.038 63.071 63.200 -0.152 0.000 0.882 106 S HN 0.300 nan 8.310 nan 0.000 0.498 107 F N 2.176 122.096 119.950 -0.050 0.000 2.439 107 F HA 0.352 4.879 4.527 0.000 0.000 0.356 107 F C 1.075 176.867 175.800 -0.014 0.000 1.161 107 F CA -1.642 56.271 58.000 -0.144 0.000 1.151 107 F CB -0.505 38.288 39.000 -0.344 0.000 1.222 107 F HN 0.722 nan 8.300 nan 0.000 0.558 108 A N 3.094 125.908 122.820 -0.010 0.000 2.147 108 A HA 0.117 4.437 4.320 0.000 0.000 0.211 108 A C -0.234 177.066 177.584 -0.473 0.000 1.160 108 A CA 0.607 52.484 52.037 -0.266 0.000 0.781 108 A CB -0.230 18.466 19.000 -0.506 0.000 0.842 108 A HN 0.496 nan 8.150 nan 0.000 0.475 109 Y N -2.030 118.257 120.300 -0.022 0.000 2.376 109 Y HA 0.534 5.084 4.550 0.000 0.000 0.340 109 Y C -0.950 174.849 175.900 -0.168 0.000 0.965 109 Y CA -1.158 56.914 58.100 -0.046 0.000 1.078 109 Y CB 1.180 39.516 38.460 -0.206 0.000 1.193 109 Y HN 0.268 nan 8.280 nan 0.000 0.452 110 W N 0.764 122.043 121.300 -0.034 0.000 2.936 110 W HA 0.699 5.359 4.660 0.000 0.000 0.338 110 W C 0.222 176.694 176.519 -0.079 0.000 1.121 110 W CA -1.371 55.914 57.345 -0.100 0.000 1.209 110 W CB 1.614 30.974 29.460 -0.167 0.000 1.420 110 W HN 0.713 nan 8.180 nan 0.000 0.516 111 G N 1.223 110.131 108.800 0.179 0.000 2.562 111 G HA2 0.289 4.249 3.960 0.000 0.000 0.275 111 G HA3 0.289 4.249 3.960 0.000 0.000 0.275 111 G C 0.561 175.636 174.900 0.292 0.000 1.196 111 G CA -0.413 44.749 45.100 0.102 0.000 0.908 111 G HN 0.514 nan 8.290 nan 0.000 0.524 112 Q N -0.062 119.855 119.800 0.196 0.000 2.482 112 Q HA 0.233 4.573 4.340 0.000 0.000 0.209 112 Q C 0.768 176.936 176.000 0.280 0.000 0.961 112 Q CA 0.807 56.758 55.803 0.247 0.000 0.945 112 Q CB -0.309 28.516 28.738 0.144 0.000 1.012 112 Q HN 1.782 nan 8.270 nan 0.000 0.515 113 G N 0.426 109.322 108.800 0.159 0.000 2.785 113 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 113 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 113 G C -0.912 173.898 174.900 -0.151 0.000 1.155 113 G CA -0.261 44.642 45.100 -0.328 0.000 0.760 113 G HN 0.186 nan 8.290 nan 0.000 0.624 114 T N 2.347 116.821 114.554 -0.132 0.000 2.791 114 T HA 0.508 4.858 4.350 0.000 0.000 0.288 114 T C 0.148 174.856 174.700 0.014 0.000 0.999 114 T CA -0.428 61.676 62.100 0.007 0.000 0.952 114 T CB 1.519 70.453 68.868 0.109 0.000 0.938 114 T HN 0.994 nan 8.240 nan 0.000 0.444 115 L N 5.786 127.012 121.223 0.003 0.000 2.313 115 L HA 0.558 4.898 4.340 0.000 0.000 0.282 115 L C -0.749 176.163 176.870 0.070 0.000 1.092 115 L CA 0.001 54.847 54.840 0.010 0.000 0.831 115 L CB 0.451 42.507 42.059 -0.006 0.000 1.159 115 L HN 0.405 nan 8.230 nan 0.000 0.442 116 V N 4.430 124.415 119.914 0.119 0.000 2.417 116 V HA 0.559 4.679 4.120 0.000 0.000 0.291 116 V C 0.041 176.195 176.094 0.099 0.000 1.024 116 V CA -0.467 61.920 62.300 0.145 0.000 0.861 116 V CB 1.709 33.701 31.823 0.283 0.000 0.985 116 V HN 0.841 nan 8.190 nan 0.000 0.436 117 T N 4.018 118.613 114.554 0.068 0.000 2.841 117 T HA 0.665 5.015 4.350 0.000 0.000 0.285 117 T C -0.183 174.544 174.700 0.046 0.000 0.991 117 T CA -0.305 61.824 62.100 0.049 0.000 0.966 117 T CB 1.574 70.461 68.868 0.032 0.000 0.962 117 T HN 0.879 nan 8.240 nan 0.000 0.438 118 A N 2.679 125.526 122.820 0.045 0.000 2.256 118 A HA 0.832 5.152 4.320 0.000 0.000 0.317 118 A C 0.353 177.952 177.584 0.025 0.000 1.318 118 A CA -0.572 51.487 52.037 0.035 0.000 0.894 118 A CB 0.352 19.376 19.000 0.041 0.000 1.165 118 A HN 0.996 nan 8.150 nan 0.000 0.525 119 G N 0.828 109.639 108.800 0.020 0.000 2.696 119 G HA2 0.645 4.605 3.960 0.000 0.000 0.295 119 G HA3 0.645 4.605 3.960 0.000 0.000 0.295 119 G C -0.174 174.733 174.900 0.011 0.000 1.398 119 G CA 0.056 45.165 45.100 0.015 0.000 0.920 119 G HN 1.048 nan 8.290 nan 0.000 0.492 120 G N 0.000 108.805 108.800 0.009 0.000 5.446 120 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 120 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 120 G CA 0.000 45.104 45.100 0.007 0.000 0.502 120 G HN 0.000 nan 8.290 nan 0.000 0.925