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 2g9t_1_N DATA FIRST_RESID 9 DATA SEQUENCE ANSTVLSFCA FAVDPAKAYK DYLASGGQPI TNCVKMLCTH TGTGQAITVT DATA SEQUENCE PEANMDQESF GGASCCLYCR CHIDHPNXXX FCDLKGKYVQ IPTTCANDPV DATA SEQUENCE GFTLRNTVCT VCGMWKGYGC S 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.606 177.584 0.037 0.000 1.274 9 A CA 0.000 52.069 52.037 0.054 0.000 0.836 9 A CB 0.000 19.045 19.000 0.076 0.000 0.831 10 N N 1.433 120.145 118.700 0.020 0.000 2.069 10 N HA -0.109 4.632 4.740 0.000 0.000 0.191 10 N C 1.760 177.251 175.510 -0.031 0.000 1.031 10 N CA 1.936 54.977 53.050 -0.015 0.000 0.852 10 N CB -0.355 38.121 38.487 -0.018 0.000 1.018 10 N HN 0.460 nan 8.380 nan 0.000 0.423 11 S N 0.008 115.706 115.700 -0.003 0.000 2.382 11 S HA -0.076 4.394 4.470 0.000 0.000 0.228 11 S C 1.967 176.580 174.600 0.021 0.000 1.027 11 S CA 1.295 59.501 58.200 0.010 0.000 0.991 11 S CB -0.349 62.869 63.200 0.030 0.000 0.823 11 S HN 0.443 nan 8.310 nan 0.000 0.469 12 T N 1.933 116.501 114.554 0.022 0.000 2.777 12 T HA -0.051 4.299 4.350 0.000 0.000 0.266 12 T C 1.960 176.674 174.700 0.023 0.000 1.040 12 T CA 1.359 63.480 62.100 0.037 0.000 1.141 12 T CB -0.362 68.528 68.868 0.036 0.000 0.868 12 T HN 0.242 nan 8.240 nan 0.000 0.444 13 V N 1.560 121.436 119.914 -0.064 0.000 2.270 13 V HA -0.077 4.043 4.120 0.000 0.000 0.245 13 V C 2.518 178.539 176.094 -0.122 0.000 1.043 13 V CA 1.361 63.536 62.300 -0.209 0.000 1.014 13 V CB -0.880 30.696 31.823 -0.411 0.000 0.645 13 V HN 0.388 nan 8.190 nan 0.000 0.447 14 L N 0.293 121.433 121.223 -0.138 0.000 2.012 14 L HA -0.206 4.134 4.340 0.000 0.000 0.210 14 L C 2.796 179.614 176.870 -0.087 0.000 1.073 14 L CA 1.995 56.734 54.840 -0.168 0.000 0.748 14 L CB -0.733 41.225 42.059 -0.169 0.000 0.891 14 L HN 0.404 nan 8.230 nan 0.000 0.431 15 S N -0.327 115.391 115.700 0.030 0.000 2.370 15 S HA -0.247 4.223 4.470 0.000 0.000 0.226 15 S C 1.987 176.743 174.600 0.260 0.000 1.033 15 S CA 1.408 59.714 58.200 0.176 0.000 1.011 15 S CB -0.391 62.947 63.200 0.230 0.000 0.852 15 S HN 0.412 nan 8.310 nan 0.000 0.457 16 F N 1.808 121.789 119.950 0.052 0.000 2.126 16 F HA -0.106 4.421 4.527 0.000 0.000 0.299 16 F C 2.355 178.177 175.800 0.036 0.000 1.096 16 F CA 1.368 59.403 58.000 0.058 0.000 1.255 16 F CB -0.993 38.005 39.000 -0.003 0.000 0.997 16 F HN 0.337 nan 8.300 nan 0.000 0.479 17 C N 0.399 119.547 119.300 -0.253 0.000 2.475 17 C HA 0.126 4.586 4.460 0.000 0.000 0.279 17 C C 3.146 177.943 174.990 -0.322 0.000 1.322 17 C CA 0.714 59.506 59.018 -0.375 0.000 1.734 17 C CB -1.701 25.865 27.740 -0.289 0.000 2.005 17 C HN 0.629 nan 8.230 nan 0.000 0.495 18 A N 0.602 123.233 122.820 -0.314 0.000 1.927 18 A HA -0.209 4.111 4.320 0.000 0.000 0.220 18 A C 1.649 178.888 177.584 -0.575 0.000 1.185 18 A CA 1.870 53.614 52.037 -0.488 0.000 0.639 18 A CB -0.822 17.785 19.000 -0.653 0.000 0.820 18 A HN 0.617 nan 8.150 nan 0.000 0.451 19 F N -0.256 119.622 119.950 -0.119 0.000 2.765 19 F HA 0.445 4.972 4.527 0.000 0.000 0.302 19 F C 1.450 177.177 175.800 -0.123 0.000 1.111 19 F CA -0.121 57.825 58.000 -0.090 0.000 1.359 19 F CB -0.141 38.829 39.000 -0.050 0.000 1.097 19 F HN 0.207 nan 8.300 nan 0.000 0.577 20 A N 0.607 123.370 122.820 -0.096 0.000 2.445 20 A HA 0.306 4.626 4.320 0.000 0.000 0.242 20 A C 1.534 179.074 177.584 -0.074 0.000 1.075 20 A CA 0.102 52.052 52.037 -0.145 0.000 0.777 20 A CB 0.338 19.151 19.000 -0.312 0.000 1.013 20 A HN 0.270 nan 8.150 nan 0.000 0.493 21 V N -1.248 118.642 119.914 -0.040 0.000 2.970 21 V HA 0.046 4.166 4.120 0.000 0.000 0.260 21 V C 0.454 176.535 176.094 -0.022 0.000 1.100 21 V CA 1.890 64.180 62.300 -0.018 0.000 1.122 21 V CB -0.520 31.301 31.823 -0.003 0.000 0.721 21 V HN 0.754 nan 8.190 nan 0.000 0.483 22 D N -0.026 120.350 120.400 -0.040 0.000 2.405 22 D HA 0.351 4.991 4.640 0.000 0.000 0.264 22 D C -2.115 174.151 176.300 -0.057 0.000 1.240 22 D CA -1.852 52.134 54.000 -0.023 0.000 0.893 22 D CB 1.925 42.720 40.800 -0.008 0.000 1.198 22 D HN 0.078 nan 8.370 nan 0.000 0.514 23 P HA -0.137 nan 4.420 nan 0.000 0.216 23 P C 1.207 178.427 177.300 -0.133 0.000 1.153 23 P CA 1.525 64.530 63.100 -0.158 0.000 0.858 23 P CB 0.373 31.951 31.700 -0.202 0.000 0.789 24 A N -0.104 122.673 122.820 -0.071 0.000 1.877 24 A HA -0.242 4.078 4.320 0.000 0.000 0.216 24 A C 2.295 179.899 177.584 0.032 0.000 1.186 24 A CA 2.002 54.027 52.037 -0.020 0.000 0.620 24 A CB -1.243 17.789 19.000 0.053 0.000 0.822 24 A HN 0.138 nan 8.150 nan 0.000 0.443 25 K N -0.312 120.100 120.400 0.019 0.000 2.097 25 K HA -0.081 4.239 4.320 0.000 0.000 0.206 25 K C 2.123 178.750 176.600 0.044 0.000 1.049 25 K CA 1.198 57.501 56.287 0.026 0.000 0.933 25 K CB -0.330 32.180 32.500 0.017 0.000 0.717 25 K HN 0.361 nan 8.250 nan 0.000 0.442 26 A N 0.450 123.273 122.820 0.005 0.000 1.902 26 A HA -0.207 4.113 4.320 0.000 0.000 0.217 26 A C 2.065 179.777 177.584 0.212 0.000 1.181 26 A CA 1.449 53.494 52.037 0.013 0.000 0.623 26 A CB -0.907 17.897 19.000 -0.326 0.000 0.818 26 A HN 0.577 nan 8.150 nan 0.000 0.443 27 Y N 0.693 120.995 120.300 0.003 0.000 2.242 27 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 27 Y C 2.298 178.288 175.900 0.150 0.000 1.137 27 Y CA 1.892 60.032 58.100 0.065 0.000 1.181 27 Y CB -0.333 38.089 38.460 -0.063 0.000 0.989 27 Y HN 0.379 nan 8.280 nan 0.000 0.527 28 K N 0.070 120.484 120.400 0.024 0.000 1.985 28 K HA -0.206 4.114 4.320 0.000 0.000 0.210 28 K C 1.663 178.249 176.600 -0.024 0.000 1.047 28 K CA 2.120 58.366 56.287 -0.069 0.000 0.932 28 K CB -0.364 32.126 32.500 -0.016 0.000 0.716 28 K HN 0.196 nan 8.250 nan 0.000 0.439 29 D N -0.212 120.227 120.400 0.065 0.000 2.158 29 D HA -0.208 4.432 4.640 0.000 0.000 0.197 29 D C 1.714 178.076 176.300 0.103 0.000 0.995 29 D CA 1.171 55.223 54.000 0.086 0.000 0.846 29 D CB -0.440 40.447 40.800 0.145 0.000 0.941 29 D HN 0.385 nan 8.370 nan 0.000 0.456 30 Y N 1.245 121.578 120.300 0.053 0.000 2.145 30 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 30 Y C 2.162 178.012 175.900 -0.083 0.000 1.145 30 Y CA 1.384 59.501 58.100 0.028 0.000 1.148 30 Y CB -0.471 38.084 38.460 0.159 0.000 0.981 30 Y HN -0.079 nan 8.280 nan 0.000 0.507 31 L N 0.090 121.196 121.223 -0.194 0.000 2.046 31 L HA -0.210 4.130 4.340 0.000 0.000 0.208 31 L C 2.798 179.518 176.870 -0.251 0.000 1.077 31 L CA 1.180 55.821 54.840 -0.333 0.000 0.747 31 L CB -0.991 40.860 42.059 -0.347 0.000 0.896 31 L HN 0.387 nan 8.230 nan 0.000 0.432 32 A N -1.134 121.588 122.820 -0.163 0.000 2.076 32 A HA -0.146 4.174 4.320 0.000 0.000 0.220 32 A C 2.097 179.606 177.584 -0.125 0.000 1.160 32 A CA 1.715 53.683 52.037 -0.116 0.000 0.653 32 A CB -0.358 18.600 19.000 -0.069 0.000 0.801 32 A HN 0.377 nan 8.150 nan 0.000 0.455 33 S N -1.212 114.387 115.700 -0.170 0.000 2.618 33 S HA 0.412 4.882 4.470 0.000 0.000 0.242 33 S C 1.183 175.652 174.600 -0.218 0.000 0.972 33 S CA 0.489 58.590 58.200 -0.166 0.000 1.004 33 S CB -0.089 63.023 63.200 -0.147 0.000 0.778 33 S HN 1.521 nan 8.310 nan 0.000 0.459 34 G N 1.372 110.032 108.800 -0.233 0.000 2.148 34 G HA2 -0.198 3.763 3.960 0.000 0.000 0.254 34 G HA3 -0.198 3.763 3.960 0.000 0.000 0.254 34 G C 0.374 175.083 174.900 -0.318 0.000 0.981 34 G CA -0.273 44.695 45.100 -0.220 0.000 0.670 34 G HN 0.812 nan 8.290 nan 0.000 0.528 35 G N -0.688 107.752 108.800 -0.601 0.000 2.544 35 G HA2 0.460 4.420 3.960 0.000 0.000 0.242 35 G HA3 0.460 4.420 3.960 0.000 0.000 0.242 35 G C 0.202 174.870 174.900 -0.386 0.000 1.247 35 G CA 0.511 45.040 45.100 -0.952 0.000 0.840 35 G HN 0.737 nan 8.290 nan 0.000 0.578 36 Q N 1.715 121.486 119.800 -0.047 0.000 2.304 36 Q HA 0.258 4.598 4.340 0.000 0.000 0.260 36 Q C -2.184 173.987 176.000 0.285 0.000 0.965 36 Q CA -1.382 54.484 55.803 0.106 0.000 0.898 36 Q CB 0.901 29.710 28.738 0.119 0.000 1.196 36 Q HN 0.212 nan 8.270 nan 0.000 0.402 37 P HA 0.007 nan 4.420 nan 0.000 0.269 37 P C -0.688 176.753 177.300 0.235 0.000 1.215 37 P CA 0.096 63.364 63.100 0.280 0.000 0.780 37 P CB 0.495 32.285 31.700 0.150 0.000 0.898 38 I N 1.098 121.801 120.570 0.222 0.000 2.648 38 I HA 0.059 4.229 4.170 0.000 0.000 0.284 38 I C 1.405 177.532 176.117 0.017 0.000 1.153 38 I CA 0.666 61.989 61.300 0.039 0.000 1.426 38 I CB 0.273 38.188 38.000 -0.142 0.000 1.381 38 I HN 0.454 nan 8.210 nan 0.000 0.571 39 T N 1.208 115.770 114.554 0.013 0.000 2.844 39 T HA 0.396 4.746 4.350 0.000 0.000 0.274 39 T C 0.439 175.146 174.700 0.011 0.000 0.991 39 T CA -0.724 61.389 62.100 0.020 0.000 0.983 39 T CB 1.175 70.066 68.868 0.039 0.000 1.310 39 T HN 0.606 nan 8.240 nan 0.000 0.596 40 N N -0.975 117.747 118.700 0.038 0.000 2.815 40 N HA -0.137 4.603 4.740 0.000 0.000 0.249 40 N C -0.551 174.992 175.510 0.055 0.000 1.114 40 N CA 0.355 53.432 53.050 0.044 0.000 0.717 40 N CB -2.310 36.192 38.487 0.024 0.000 1.074 40 N HN 0.752 nan 8.380 nan 0.000 0.555 41 C N 0.507 119.857 119.300 0.082 0.000 2.539 41 C HA 0.541 5.001 4.460 0.000 0.000 0.392 41 C C 1.480 176.620 174.990 0.250 0.000 1.269 41 C CA -1.085 58.007 59.018 0.123 0.000 2.250 41 C CB 0.806 28.560 27.740 0.023 0.000 2.584 41 C HN 0.249 nan 8.230 nan 0.000 0.589 42 V N 1.490 121.548 119.914 0.240 0.000 2.465 42 V HA 0.476 4.596 4.120 0.000 0.000 0.279 42 V C -0.237 175.963 176.094 0.178 0.000 1.045 42 V CA -0.432 61.978 62.300 0.185 0.000 0.938 42 V CB 0.427 32.324 31.823 0.123 0.000 0.986 42 V HN 0.833 nan 8.190 nan 0.000 0.467 43 K N 4.869 125.273 120.400 0.008 0.000 2.110 43 K HA 0.625 4.945 4.320 0.000 0.000 0.263 43 K C -0.638 175.885 176.600 -0.128 0.000 0.975 43 K CA -0.891 55.250 56.287 -0.242 0.000 0.895 43 K CB 1.533 33.841 32.500 -0.320 0.000 1.060 43 K HN 0.620 nan 8.250 nan 0.000 0.448 44 M N 2.734 122.233 119.600 -0.169 0.000 2.264 44 M HA 0.211 4.691 4.480 0.000 0.000 0.352 44 M C -0.409 175.814 176.300 -0.129 0.000 1.173 44 M CA -1.220 54.012 55.300 -0.113 0.000 1.075 44 M CB 0.481 33.002 32.600 -0.131 0.000 1.621 44 M HN 0.317 nan 8.290 nan 0.000 0.457 45 L N 5.534 126.703 121.223 -0.091 0.000 2.334 45 L HA 0.377 4.717 4.340 0.000 0.000 0.286 45 L C -0.414 176.401 176.870 -0.091 0.000 1.108 45 L CA -0.133 54.668 54.840 -0.065 0.000 0.875 45 L CB -0.688 41.347 42.059 -0.040 0.000 1.246 45 L HN 0.949 nan 8.230 nan 0.000 0.439 46 C N 0.931 120.163 119.300 -0.114 0.000 3.108 46 C HA 0.686 5.146 4.460 0.000 0.000 0.321 46 C C 1.864 176.811 174.990 -0.071 0.000 1.357 46 C CA 0.063 58.989 59.018 -0.153 0.000 1.562 46 C CB 1.219 28.795 27.740 -0.273 0.000 2.003 46 C HN 0.791 nan 8.230 nan 0.000 0.460 47 T N -2.901 111.611 114.554 -0.070 0.000 2.995 47 T HA -0.037 4.313 4.350 0.000 0.000 0.269 47 T C 0.883 175.647 174.700 0.107 0.000 1.091 47 T CA 1.831 63.940 62.100 0.015 0.000 1.128 47 T CB -0.709 68.153 68.868 -0.009 0.000 0.891 47 T HN 0.991 nan 8.240 nan 0.000 0.492 48 H N 1.002 120.050 119.070 -0.036 0.000 2.992 48 H HA -0.133 4.423 4.556 0.000 0.000 0.266 48 H C 0.408 175.728 175.328 -0.014 0.000 1.200 48 H CA 1.365 57.398 56.048 -0.025 0.000 1.135 48 H CB -2.196 27.551 29.762 -0.025 0.000 1.282 48 H HN 0.756 nan 8.280 nan 0.000 0.351 49 T N -2.286 112.296 114.554 0.046 0.000 3.331 49 T HA 0.499 4.849 4.350 0.000 0.000 0.282 49 T C 1.068 175.771 174.700 0.005 0.000 1.010 49 T CA 0.151 62.269 62.100 0.031 0.000 0.928 49 T CB 0.795 69.675 68.868 0.021 0.000 1.154 49 T HN 0.468 nan 8.240 nan 0.000 0.516 50 G N 1.192 109.986 108.800 -0.009 0.000 2.510 50 G HA2 0.404 4.364 3.960 0.000 0.000 0.280 50 G HA3 0.404 4.364 3.960 0.000 0.000 0.280 50 G C 1.164 176.063 174.900 -0.000 0.000 1.386 50 G CA 0.055 45.144 45.100 -0.020 0.000 1.047 50 G HN 0.340 nan 8.290 nan 0.000 0.527 51 T N -3.823 110.730 114.554 -0.002 0.000 2.995 51 T HA 0.245 4.595 4.350 0.000 0.000 0.269 51 T C 1.930 176.642 174.700 0.020 0.000 1.091 51 T CA 1.298 63.402 62.100 0.008 0.000 1.128 51 T CB -0.198 68.671 68.868 0.002 0.000 0.891 51 T HN 2.162 nan 8.240 nan 0.000 0.492 52 G N 0.762 109.576 108.800 0.025 0.000 2.179 52 G HA2 -0.258 3.703 3.960 0.000 0.000 0.260 52 G HA3 -0.258 3.703 3.960 0.000 0.000 0.260 52 G C -0.071 174.857 174.900 0.047 0.000 0.977 52 G CA 0.182 45.312 45.100 0.051 0.000 0.641 52 G HN 0.705 nan 8.290 nan 0.000 0.533 53 Q N -0.425 119.381 119.800 0.010 0.000 2.421 53 Q HA 0.561 4.901 4.340 0.000 0.000 0.255 53 Q C 1.850 177.808 176.000 -0.071 0.000 1.013 53 Q CA 0.159 55.939 55.803 -0.038 0.000 0.895 53 Q CB 0.821 29.532 28.738 -0.046 0.000 1.271 53 Q HN 0.559 nan 8.270 nan 0.000 0.460 54 A N 3.011 125.678 122.820 -0.255 0.000 1.877 54 A HA -0.053 4.267 4.320 0.000 0.000 0.216 54 A C 0.766 178.236 177.584 -0.189 0.000 1.186 54 A CA 1.213 52.963 52.037 -0.478 0.000 0.620 54 A CB 0.085 18.226 19.000 -1.432 0.000 0.822 54 A HN 0.664 nan 8.150 nan 0.000 0.443 55 I N 0.520 120.988 120.570 -0.170 0.000 2.468 55 I HA 0.335 4.505 4.170 0.000 0.000 0.284 55 I C -0.486 175.629 176.117 -0.003 0.000 1.038 55 I CA -0.348 60.927 61.300 -0.040 0.000 1.083 55 I CB 2.235 40.194 38.000 -0.069 0.000 1.223 55 I HN 0.259 nan 8.210 nan 0.000 0.443 56 T N 1.183 115.779 114.554 0.070 0.000 2.887 56 T HA 0.384 4.734 4.350 0.000 0.000 0.292 56 T C 0.825 175.625 174.700 0.167 0.000 1.087 56 T CA -0.643 61.509 62.100 0.087 0.000 1.009 56 T CB 1.999 70.913 68.868 0.076 0.000 1.203 56 T HN 0.300 nan 8.240 nan 0.000 0.518 57 V N -1.531 118.466 119.914 0.140 0.000 3.306 57 V HA 0.277 4.397 4.120 0.000 0.000 0.264 57 V C 0.783 177.064 176.094 0.313 0.000 1.149 57 V CA 1.039 63.449 62.300 0.184 0.000 1.143 57 V CB -1.647 30.233 31.823 0.095 0.000 0.767 57 V HN 1.227 nan 8.190 nan 0.000 0.476 58 T N -3.722 110.947 114.554 0.192 0.000 2.896 58 T HA 0.618 4.968 4.350 0.000 0.000 0.297 58 T C -3.348 171.219 174.700 -0.222 0.000 1.108 58 T CA -2.211 59.831 62.100 -0.096 0.000 1.004 58 T CB 1.739 70.545 68.868 -0.104 0.000 1.159 58 T HN 0.011 nan 8.240 nan 0.000 0.499 59 P HA 0.218 nan 4.420 nan 0.000 0.262 59 P C 0.050 177.249 177.300 -0.168 0.000 1.182 59 P CA 0.203 63.094 63.100 -0.347 0.000 0.761 59 P CB 0.285 31.729 31.700 -0.426 0.000 0.795 60 E N 1.255 121.402 120.200 -0.088 0.000 2.921 60 E HA 0.190 4.540 4.350 0.000 0.000 0.203 60 E C 0.113 176.678 176.600 -0.059 0.000 0.975 60 E CA -0.364 55.998 56.400 -0.062 0.000 1.225 60 E CB 0.619 30.311 29.700 -0.015 0.000 1.048 60 E HN 0.408 nan 8.360 nan 0.000 0.477 61 A N 2.095 124.842 122.820 -0.122 0.000 2.531 61 A HA 0.196 4.516 4.320 0.000 0.000 0.236 61 A C 0.684 178.241 177.584 -0.044 0.000 1.062 61 A CA -0.114 51.861 52.037 -0.103 0.000 0.760 61 A CB 0.029 18.865 19.000 -0.273 0.000 0.995 61 A HN 0.267 nan 8.150 nan 0.000 0.501 62 N N 1.268 120.007 118.700 0.065 0.000 2.593 62 N HA 0.319 5.059 4.740 0.000 0.000 0.304 62 N C 0.598 176.232 175.510 0.206 0.000 1.296 62 N CA -0.660 52.452 53.050 0.102 0.000 0.950 62 N CB 0.047 38.583 38.487 0.082 0.000 1.127 62 N HN 0.389 nan 8.380 nan 0.000 0.587 63 M N -0.450 119.236 119.600 0.143 0.000 2.557 63 M HA 0.026 4.507 4.480 0.000 0.000 0.259 63 M C -0.289 176.051 176.300 0.066 0.000 1.086 63 M CA 0.927 56.283 55.300 0.093 0.000 1.096 63 M CB -0.788 31.831 32.600 0.032 0.000 1.424 63 M HN 0.509 nan 8.290 nan 0.000 0.488 64 D N 0.319 120.776 120.400 0.094 0.000 2.368 64 D HA 0.181 4.822 4.640 0.000 0.000 0.218 64 D C 0.251 176.604 176.300 0.088 0.000 1.112 64 D CA 0.234 54.280 54.000 0.076 0.000 0.834 64 D CB 0.689 41.539 40.800 0.083 0.000 0.953 64 D HN 0.407 nan 8.370 nan 0.000 0.505 65 Q N -0.154 119.726 119.800 0.132 0.000 2.605 65 Q HA 0.482 4.822 4.340 0.000 0.000 0.296 65 Q C -0.645 175.457 176.000 0.170 0.000 1.056 65 Q CA -0.833 55.039 55.803 0.115 0.000 0.778 65 Q CB 2.453 31.256 28.738 0.108 0.000 1.497 65 Q HN -0.127 nan 8.270 nan 0.000 0.443 66 E N 0.346 120.610 120.200 0.107 0.000 2.272 66 E HA 0.464 4.814 4.350 0.000 0.000 0.269 66 E C -1.298 175.259 176.600 -0.072 0.000 0.877 66 E CA -0.560 55.844 56.400 0.008 0.000 0.755 66 E CB 2.404 32.074 29.700 -0.050 0.000 1.192 66 E HN 0.307 nan 8.360 nan 0.000 0.422 67 S N 1.958 117.520 115.700 -0.229 0.000 2.480 67 S HA 0.527 4.997 4.470 0.000 0.000 0.286 67 S C -0.920 173.539 174.600 -0.235 0.000 1.180 67 S CA -0.461 57.675 58.200 -0.106 0.000 1.075 67 S CB 0.197 63.320 63.200 -0.128 0.000 0.996 67 S HN 0.260 nan 8.310 nan 0.000 0.487 68 F N 0.799 120.817 119.950 0.112 0.000 2.546 68 F HA 0.538 5.065 4.527 0.000 0.000 0.320 68 F C 1.028 176.917 175.800 0.149 0.000 1.076 68 F CA -0.854 57.212 58.000 0.110 0.000 0.928 68 F CB 1.235 40.274 39.000 0.066 0.000 1.189 68 F HN 0.620 nan 8.300 nan 0.000 0.465 69 G N 0.866 109.850 108.800 0.306 0.000 2.313 69 G HA2 0.335 4.295 3.960 0.000 0.000 0.250 69 G HA3 0.335 4.295 3.960 0.000 0.000 0.250 69 G C 0.924 175.869 174.900 0.074 0.000 1.281 69 G CA 0.043 45.226 45.100 0.139 0.000 0.917 69 G HN 0.973 nan 8.290 nan 0.000 0.501 70 G N 2.465 111.226 108.800 -0.065 0.000 2.459 70 G HA2 -0.074 3.886 3.960 0.000 0.000 0.217 70 G HA3 -0.074 3.886 3.960 0.000 0.000 0.217 70 G C 2.033 176.938 174.900 0.010 0.000 1.183 70 G CA 1.577 46.669 45.100 -0.014 0.000 0.776 70 G HN 0.983 nan 8.290 nan 0.000 0.552 71 A N 0.329 123.145 122.820 -0.006 0.000 1.978 71 A HA -0.030 4.290 4.320 0.000 0.000 0.220 71 A C 2.621 180.208 177.584 0.005 0.000 1.170 71 A CA 2.259 54.307 52.037 0.019 0.000 0.636 71 A CB -0.799 18.216 19.000 0.026 0.000 0.810 71 A HN 0.358 nan 8.150 nan 0.000 0.448 72 S N -1.335 114.374 115.700 0.015 0.000 2.374 72 S HA -0.209 4.261 4.470 0.000 0.000 0.227 72 S C 1.548 176.128 174.600 -0.033 0.000 1.037 72 S CA 1.659 59.867 58.200 0.013 0.000 1.024 72 S CB -0.506 62.743 63.200 0.082 0.000 0.861 72 S HN 0.707 nan 8.310 nan 0.000 0.456 73 C N 0.435 119.719 119.300 -0.027 0.000 2.673 73 C HA 0.443 4.903 4.460 0.000 0.000 0.274 73 C C 1.049 175.995 174.990 -0.072 0.000 1.276 73 C CA -1.361 57.609 59.018 -0.080 0.000 1.701 73 C CB -1.772 25.927 27.740 -0.068 0.000 1.836 73 C HN 0.627 nan 8.230 nan 0.000 0.596 74 C N 1.559 120.824 119.300 -0.059 0.000 2.265 74 C HA 0.432 4.892 4.460 0.000 0.000 0.332 74 C C 1.706 176.580 174.990 -0.192 0.000 1.248 74 C CA -0.604 58.382 59.018 -0.053 0.000 1.727 74 C CB -1.087 26.690 27.740 0.062 0.000 2.348 74 C HN 0.659 nan 8.230 nan 0.000 0.519 75 L N 6.003 127.023 121.223 -0.339 0.000 2.042 75 L HA -0.074 4.266 4.340 0.000 0.000 0.210 75 L C 1.712 178.218 176.870 -0.606 0.000 1.076 75 L CA 2.306 56.807 54.840 -0.566 0.000 0.749 75 L CB -0.747 40.855 42.059 -0.762 0.000 0.893 75 L HN 0.876 nan 8.230 nan 0.000 0.432 76 Y N -1.990 118.097 120.300 -0.356 0.000 2.242 76 Y HA -0.203 4.347 4.550 0.000 0.000 0.291 76 Y C 2.695 178.351 175.900 -0.405 0.000 1.137 76 Y CA 1.235 59.028 58.100 -0.512 0.000 1.181 76 Y CB -1.223 36.649 38.460 -0.980 0.000 0.989 76 Y HN 0.247 nan 8.280 nan 0.000 0.527 77 C N -0.162 119.072 119.300 -0.111 0.000 2.446 77 C HA -0.093 4.367 4.460 0.000 0.000 0.277 77 C C 2.692 177.539 174.990 -0.238 0.000 1.275 77 C CA 0.588 59.590 59.018 -0.027 0.000 1.727 77 C CB -0.693 27.086 27.740 0.065 0.000 2.010 77 C HN 0.452 nan 8.230 nan 0.000 0.486 78 R N -0.111 120.211 120.500 -0.297 0.000 2.148 78 R HA -0.059 4.281 4.340 0.000 0.000 0.227 78 R C 1.767 177.732 176.300 -0.559 0.000 1.103 78 R CA 1.062 56.921 56.100 -0.402 0.000 0.983 78 R CB -0.892 29.218 30.300 -0.316 0.000 0.874 78 R HN 0.507 nan 8.270 nan 0.000 0.451 79 C N -0.404 118.620 119.300 -0.460 0.000 2.696 79 C HA 0.139 4.599 4.460 0.000 0.000 0.264 79 C C 0.204 175.038 174.990 -0.260 0.000 1.288 79 C CA -0.407 58.384 59.018 -0.378 0.000 1.717 79 C CB -1.078 26.450 27.740 -0.354 0.000 1.893 79 C HN 0.549 nan 8.230 nan 0.000 0.577 80 H N 0.355 119.358 119.070 -0.111 0.000 2.826 80 H HA -0.157 4.399 4.556 0.000 0.000 0.306 80 H C 0.006 175.291 175.328 -0.072 0.000 1.235 80 H CA 1.503 57.515 56.048 -0.061 0.000 1.150 80 H CB -2.125 27.604 29.762 -0.055 0.000 1.409 80 H HN 0.658 nan 8.280 nan 0.000 0.420 81 I N -3.226 117.333 120.570 -0.018 0.000 3.294 81 I HA 0.566 4.736 4.170 0.000 0.000 0.311 81 I C 0.275 176.374 176.117 -0.030 0.000 1.111 81 I CA -1.227 60.051 61.300 -0.036 0.000 0.976 81 I CB 1.748 39.689 38.000 -0.099 0.000 1.260 81 I HN -0.317 nan 8.210 nan 0.000 0.474 82 D N 0.776 121.164 120.400 -0.020 0.000 2.357 82 D HA 0.244 4.884 4.640 0.000 0.000 0.242 82 D C -0.658 175.509 176.300 -0.222 0.000 1.153 82 D CA 0.392 54.394 54.000 0.003 0.000 0.918 82 D CB 0.439 41.248 40.800 0.016 0.000 1.181 82 D HN 0.469 nan 8.370 nan 0.000 0.435 83 H N 0.289 119.138 119.070 -0.368 0.000 2.473 83 H HA 0.254 4.810 4.556 0.000 0.000 0.327 83 H C -1.238 173.775 175.328 -0.524 0.000 1.105 83 H CA -1.408 54.244 56.048 -0.659 0.000 1.280 83 H CB 0.904 30.240 29.762 -0.711 0.000 1.450 83 H HN 0.186 nan 8.280 nan 0.000 0.492 84 P HA 0.015 nan 4.420 nan 0.000 0.261 84 P C -0.090 177.091 177.300 -0.199 0.000 1.268 84 P CA -0.081 62.836 63.100 -0.304 0.000 0.833 84 P CB 0.664 32.189 31.700 -0.292 0.000 1.231 90 C N 3.212 121.944 119.300 -0.948 0.000 2.648 90 C HA 0.272 4.732 4.460 0.000 0.000 0.415 90 C C 0.929 175.855 174.990 -0.107 0.000 1.366 90 C CA 0.408 59.054 59.018 -0.620 0.000 1.756 90 C CB -1.088 26.094 27.740 -0.929 0.000 2.549 90 C HN 0.609 nan 8.230 nan 0.000 0.597 91 D N 4.145 124.522 120.400 -0.038 0.000 2.325 91 D HA -0.014 4.626 4.640 0.000 0.000 0.225 91 D C 1.169 177.482 176.300 0.022 0.000 1.096 91 D CA 0.377 54.383 54.000 0.009 0.000 0.844 91 D CB -0.105 40.703 40.800 0.014 0.000 0.925 91 D HN 0.693 nan 8.370 nan 0.000 0.513 92 L N -0.738 120.499 121.223 0.024 0.000 2.515 92 L HA 0.169 4.509 4.340 0.000 0.000 0.202 92 L C 1.266 178.131 176.870 -0.009 0.000 1.056 92 L CA -0.402 54.456 54.840 0.029 0.000 0.847 92 L CB -0.035 42.064 42.059 0.067 0.000 1.131 92 L HN -0.156 nan 8.230 nan 0.000 0.484 93 K N 0.948 121.354 120.400 0.009 0.000 2.511 93 K HA 0.057 4.377 4.320 0.000 0.000 0.280 93 K C 1.042 177.622 176.600 -0.033 0.000 1.008 93 K CA 1.074 57.367 56.287 0.009 0.000 1.050 93 K CB 0.282 32.832 32.500 0.083 0.000 0.889 93 K HN 0.323 nan 8.250 nan 0.000 0.484 94 G N 2.860 111.605 108.800 -0.092 0.000 2.212 94 G HA2 -0.291 3.669 3.960 0.000 0.000 0.266 94 G HA3 -0.291 3.669 3.960 0.000 0.000 0.266 94 G C -0.072 174.678 174.900 -0.250 0.000 0.978 94 G CA 0.783 45.806 45.100 -0.128 0.000 0.632 94 G HN 0.602 nan 8.290 nan 0.000 0.537 95 K N -1.250 118.971 120.400 -0.299 0.000 2.312 95 K HA 0.696 5.016 4.320 0.000 0.000 0.236 95 K C -0.986 175.207 176.600 -0.677 0.000 1.079 95 K CA -0.920 55.154 56.287 -0.356 0.000 0.900 95 K CB 1.135 33.582 32.500 -0.089 0.000 1.297 95 K HN 0.090 nan 8.250 nan 0.000 0.498 96 Y N -0.014 120.320 120.300 0.056 0.000 2.376 96 Y HA 0.311 4.861 4.550 0.000 0.000 0.340 96 Y C -0.395 175.569 175.900 0.106 0.000 0.965 96 Y CA -1.109 57.036 58.100 0.075 0.000 1.078 96 Y CB 1.729 40.212 38.460 0.038 0.000 1.193 96 Y HN 0.046 nan 8.280 nan 0.000 0.452 97 V N 3.066 123.144 119.914 0.274 0.000 2.370 97 V HA 0.374 4.494 4.120 0.000 0.000 0.279 97 V C -0.532 175.774 176.094 0.354 0.000 1.029 97 V CA -1.009 61.476 62.300 0.308 0.000 0.870 97 V CB 1.050 33.069 31.823 0.328 0.000 0.984 97 V HN 0.625 nan 8.190 nan 0.000 0.451 98 Q N 4.027 124.023 119.800 0.327 0.000 2.274 98 Q HA 0.660 5.000 4.340 0.000 0.000 0.256 98 Q C -0.767 175.436 176.000 0.338 0.000 0.927 98 Q CA 0.173 56.143 55.803 0.278 0.000 0.939 98 Q CB 1.680 30.533 28.738 0.193 0.000 1.201 98 Q HN 0.709 nan 8.270 nan 0.000 0.426 99 I N 4.290 124.954 120.570 0.157 0.000 2.498 99 I HA 0.376 4.546 4.170 0.000 0.000 0.290 99 I C -2.303 173.663 176.117 -0.252 0.000 1.032 99 I CA -2.707 58.445 61.300 -0.246 0.000 1.073 99 I CB 2.390 40.178 38.000 -0.353 0.000 1.251 99 I HN 0.364 nan 8.210 nan 0.000 0.426 100 P HA 0.007 nan 4.420 nan 0.000 0.262 100 P C 0.638 177.835 177.300 -0.172 0.000 1.182 100 P CA 0.276 63.241 63.100 -0.224 0.000 0.761 100 P CB 0.478 32.005 31.700 -0.288 0.000 0.795 101 T N 0.891 115.420 114.554 -0.041 0.000 2.778 101 T HA -0.184 4.166 4.350 0.000 0.000 0.269 101 T C 1.662 176.348 174.700 -0.024 0.000 1.050 101 T CA 2.260 64.354 62.100 -0.011 0.000 1.137 101 T CB -0.974 67.902 68.868 0.013 0.000 0.860 101 T HN 0.579 nan 8.240 nan 0.000 0.468 102 T N -0.548 113.994 114.554 -0.019 0.000 2.881 102 T HA -0.093 4.257 4.350 0.000 0.000 0.270 102 T C 1.936 176.622 174.700 -0.024 0.000 1.068 102 T CA 1.068 63.171 62.100 0.004 0.000 1.131 102 T CB -0.806 68.096 68.868 0.056 0.000 0.871 102 T HN 0.500 nan 8.240 nan 0.000 0.479 103 C N 1.256 120.485 119.300 -0.118 0.000 3.038 103 C HA 0.727 5.187 4.460 0.000 0.000 0.279 103 C C 2.820 177.697 174.990 -0.188 0.000 1.276 103 C CA -0.724 58.205 59.018 -0.149 0.000 1.697 103 C CB -1.143 26.441 27.740 -0.261 0.000 2.032 103 C HN 0.677 nan 8.230 nan 0.000 0.636 104 A N 2.452 125.189 122.820 -0.140 0.000 2.259 104 A HA -0.187 4.133 4.320 0.000 0.000 0.212 104 A C 1.680 179.247 177.584 -0.029 0.000 1.178 104 A CA 1.682 53.684 52.037 -0.058 0.000 0.734 104 A CB -0.884 18.198 19.000 0.136 0.000 0.774 104 A HN 0.884 nan 8.150 nan 0.000 0.481 105 N N -1.618 117.065 118.700 -0.029 0.000 2.467 105 N HA 0.007 4.747 4.740 0.000 0.000 0.184 105 N C 0.101 175.599 175.510 -0.020 0.000 1.106 105 N CA 0.813 53.861 53.050 -0.003 0.000 0.892 105 N CB 0.144 38.638 38.487 0.010 0.000 0.969 105 N HN 0.162 nan 8.380 nan 0.000 0.454 106 D N -0.688 119.681 120.400 -0.052 0.000 2.735 106 D HA 0.264 4.904 4.640 0.000 0.000 0.291 106 D C -2.147 174.113 176.300 -0.068 0.000 1.205 106 D CA -2.211 51.782 54.000 -0.012 0.000 0.777 106 D CB 1.003 41.829 40.800 0.043 0.000 1.234 106 D HN -0.074 nan 8.370 nan 0.000 0.520 107 P HA -0.114 nan 4.420 nan 0.000 0.217 107 P C 1.603 178.811 177.300 -0.153 0.000 1.150 107 P CA 0.480 63.364 63.100 -0.360 0.000 0.832 107 P CB 0.520 31.704 31.700 -0.861 0.000 0.787 108 V N 0.015 119.862 119.914 -0.111 0.000 2.307 108 V HA -0.146 3.974 4.120 0.000 0.000 0.245 108 V C 2.586 178.705 176.094 0.042 0.000 1.045 108 V CA 2.533 64.780 62.300 -0.089 0.000 1.024 108 V CB -1.855 29.833 31.823 -0.225 0.000 0.651 108 V HN 0.171 nan 8.190 nan 0.000 0.449 109 G N -1.345 107.585 108.800 0.216 0.000 2.421 109 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 109 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 109 G C 1.545 176.464 174.900 0.030 0.000 1.143 109 G CA 0.590 45.825 45.100 0.225 0.000 0.784 109 G HN 0.456 nan 8.290 nan 0.000 0.541 110 F N 2.794 122.657 119.950 -0.144 0.000 2.126 110 F HA -0.176 4.351 4.527 0.000 0.000 0.299 110 F C 3.037 178.625 175.800 -0.354 0.000 1.096 110 F CA 2.310 60.134 58.000 -0.293 0.000 1.255 110 F CB -0.318 38.438 39.000 -0.407 0.000 0.997 110 F HN 0.228 nan 8.300 nan 0.000 0.479 111 T N -1.398 113.113 114.554 -0.072 0.000 2.821 111 T HA -0.155 4.196 4.350 0.000 0.000 0.267 111 T C 2.052 176.745 174.700 -0.012 0.000 1.046 111 T CA 1.547 63.646 62.100 -0.003 0.000 1.139 111 T CB -0.905 68.067 68.868 0.175 0.000 0.871 111 T HN 0.377 nan 8.240 nan 0.000 0.454 112 L N 0.024 121.232 121.223 -0.025 0.000 2.109 112 L HA 0.134 4.474 4.340 0.000 0.000 0.207 112 L C 3.126 179.965 176.870 -0.052 0.000 1.086 112 L CA 1.118 55.961 54.840 0.005 0.000 0.760 112 L CB -0.398 41.681 42.059 0.033 0.000 0.910 112 L HN 0.154 nan 8.230 nan 0.000 0.437 113 R N -0.585 119.818 120.500 -0.161 0.000 2.246 113 R HA 0.092 4.433 4.340 0.000 0.000 0.199 113 R C 0.252 176.406 176.300 -0.244 0.000 0.984 113 R CA 0.168 56.153 56.100 -0.191 0.000 1.015 113 R CB 0.050 30.216 30.300 -0.223 0.000 0.930 113 R HN 0.399 nan 8.270 nan 0.000 0.475 114 N N 0.050 118.531 118.700 -0.364 0.000 2.402 114 N HA 0.269 5.009 4.740 0.000 0.000 0.294 114 N C -0.872 174.734 175.510 0.159 0.000 1.203 114 N CA -0.238 52.654 53.050 -0.263 0.000 0.838 114 N CB 2.203 40.172 38.487 -0.864 0.000 1.306 114 N HN -0.223 nan 8.380 nan 0.000 0.510 115 T N 0.342 115.087 114.554 0.318 0.000 2.829 115 T HA 0.345 4.695 4.350 0.000 0.000 0.280 115 T C -0.016 174.912 174.700 0.379 0.000 0.999 115 T CA -0.517 61.779 62.100 0.326 0.000 0.983 115 T CB 1.714 70.681 68.868 0.164 0.000 0.968 115 T HN 0.069 nan 8.240 nan 0.000 0.446 116 V N 2.265 122.257 119.914 0.130 0.000 2.498 116 V HA 0.198 4.318 4.120 0.000 0.000 0.279 116 V C 0.854 176.930 176.094 -0.030 0.000 1.048 116 V CA -0.935 61.285 62.300 -0.133 0.000 0.967 116 V CB 1.056 32.670 31.823 -0.348 0.000 0.988 116 V HN 1.131 nan 8.190 nan 0.000 0.473 117 C N 5.792 125.082 119.300 -0.015 0.000 2.624 117 C HA 0.176 4.636 4.460 0.000 0.000 0.397 117 C C 2.152 177.128 174.990 -0.022 0.000 1.331 117 C CA 0.283 59.304 59.018 0.006 0.000 1.716 117 C CB -0.373 27.382 27.740 0.026 0.000 2.452 117 C HN 1.107 nan 8.230 nan 0.000 0.586 118 T N 2.866 117.413 114.554 -0.012 0.000 2.977 118 T HA -0.106 4.244 4.350 0.000 0.000 0.271 118 T C 1.423 176.114 174.700 -0.014 0.000 1.105 118 T CA 1.623 63.713 62.100 -0.018 0.000 1.116 118 T CB -0.230 68.633 68.868 -0.008 0.000 0.878 118 T HN 0.606 nan 8.240 nan 0.000 0.509 119 V N 1.406 121.316 119.914 -0.007 0.000 2.341 119 V HA -0.039 4.081 4.120 0.000 0.000 0.240 119 V C 3.072 179.163 176.094 -0.006 0.000 1.035 119 V CA 1.357 63.655 62.300 -0.003 0.000 1.033 119 V CB -0.327 31.499 31.823 0.004 0.000 0.678 119 V HN 0.873 nan 8.190 nan 0.000 0.464 120 C N -0.183 119.115 119.300 -0.004 0.000 2.799 120 C HA 0.591 5.051 4.460 0.000 0.000 0.267 120 C C 2.022 176.999 174.990 -0.021 0.000 1.257 120 C CA -0.089 58.926 59.018 -0.004 0.000 1.702 120 C CB -0.358 27.389 27.740 0.011 0.000 1.934 120 C HN 0.921 nan 8.230 nan 0.000 0.594 121 G N 0.990 109.764 108.800 -0.043 0.000 2.184 121 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 121 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 121 G C -0.058 174.759 174.900 -0.139 0.000 0.975 121 G CA 0.801 45.848 45.100 -0.089 0.000 0.642 121 G HN 0.624 nan 8.290 nan 0.000 0.536 122 M N -0.953 118.601 119.600 -0.076 0.000 2.573 122 M HA 0.544 5.024 4.480 0.000 0.000 0.309 122 M C 0.153 176.452 176.300 -0.001 0.000 1.202 122 M CA -0.917 54.350 55.300 -0.056 0.000 0.975 122 M CB 0.922 33.559 32.600 0.060 0.000 1.600 122 M HN 0.161 nan 8.290 nan 0.000 0.479 123 W N 1.784 123.190 121.300 0.178 0.000 2.251 123 W HA 0.146 4.806 4.660 0.000 0.000 0.327 123 W C 0.206 176.849 176.519 0.207 0.000 1.361 123 W CA -0.223 57.257 57.345 0.224 0.000 1.234 123 W CB 0.052 29.733 29.460 0.368 0.000 1.212 123 W HN 0.366 nan 8.180 nan 0.000 0.557 124 K N 2.112 122.752 120.400 0.401 0.000 2.401 124 K HA 0.248 4.568 4.320 0.000 0.000 0.278 124 K C 1.055 177.785 176.600 0.218 0.000 1.018 124 K CA 1.012 57.439 56.287 0.233 0.000 0.981 124 K CB 0.569 33.165 32.500 0.160 0.000 0.933 124 K HN 0.829 nan 8.250 nan 0.000 0.477 125 G N 2.512 111.360 108.800 0.079 0.000 2.253 125 G HA2 -0.292 3.668 3.960 0.000 0.000 0.251 125 G HA3 -0.292 3.668 3.960 0.000 0.000 0.251 125 G C -0.164 174.551 174.900 -0.308 0.000 0.998 125 G CA 0.009 45.027 45.100 -0.137 0.000 0.621 125 G HN 0.631 nan 8.290 nan 0.000 0.524 126 Y N -0.080 120.343 120.300 0.204 0.000 2.501 126 Y HA 0.503 5.053 4.550 0.000 0.000 0.331 126 Y C 1.307 177.344 175.900 0.230 0.000 0.950 126 Y CA 0.093 58.327 58.100 0.224 0.000 1.120 126 Y CB 1.134 39.777 38.460 0.306 0.000 1.154 126 Y HN 0.894 nan 8.280 nan 0.000 0.630 127 G N -0.914 108.039 108.800 0.256 0.000 2.617 127 G HA2 -0.259 3.701 3.960 0.000 0.000 0.197 127 G HA3 -0.259 3.701 3.960 0.000 0.000 0.197 127 G C 0.081 175.066 174.900 0.141 0.000 1.017 127 G CA -0.394 44.827 45.100 0.201 0.000 0.713 127 G HN 0.453 nan 8.290 nan 0.000 0.481 128 C N 2.837 122.227 119.300 0.150 0.000 2.634 128 C HA 0.562 5.022 4.460 0.000 0.000 0.418 128 C C 1.649 176.679 174.990 0.066 0.000 1.373 128 C CA 1.133 60.211 59.018 0.099 0.000 1.756 128 C CB -1.305 26.498 27.740 0.106 0.000 2.589 128 C HN 1.728 nan 8.230 nan 0.000 0.602 129 S N 0.000 115.730 115.700 0.049 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.222 58.200 0.036 0.000 1.107 129 S CB 0.000 63.218 63.200 0.029 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517