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 2ga6_1_B DATA FIRST_RESID 8 DATA SEQUENCE PANSTVLSFC AFAVDPAKAY KDYLASGGQP ITNCVKMLCT HTGTGQAITV DATA SEQUENCE TPEANMDQES FGGASCcLYc RCHIDHPNXX XFcDLKGKYV QIPTTCANDP DATA SEQUENCE VGFTLRNTVc TVCGMWKGYG cS 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.317 177.300 0.028 0.000 1.155 8 P CA 0.000 63.115 63.100 0.025 0.000 0.800 8 P CB 0.000 31.715 31.700 0.025 0.000 0.726 9 A N -0.628 122.211 122.820 0.030 0.000 1.944 9 A HA 0.092 4.412 4.320 0.000 0.000 0.207 9 A C 1.509 179.113 177.584 0.034 0.000 1.265 9 A CA 1.117 53.178 52.037 0.039 0.000 0.712 9 A CB -0.688 18.340 19.000 0.047 0.000 0.915 9 A HN 0.480 nan 8.150 nan 0.000 0.470 10 N N 0.777 119.489 118.700 0.020 0.000 2.309 10 N HA -0.078 4.662 4.740 0.000 0.000 0.182 10 N C 1.700 177.196 175.510 -0.024 0.000 1.018 10 N CA 1.296 54.340 53.050 -0.009 0.000 0.876 10 N CB -0.276 38.200 38.487 -0.018 0.000 0.972 10 N HN 0.352 nan 8.380 nan 0.000 0.434 11 S N 0.337 116.038 115.700 0.002 0.000 2.400 11 S HA -0.085 4.385 4.470 0.000 0.000 0.232 11 S C 1.984 176.595 174.600 0.019 0.000 1.025 11 S CA 1.178 59.386 58.200 0.013 0.000 0.993 11 S CB -0.220 62.997 63.200 0.028 0.000 0.808 11 S HN 0.411 nan 8.310 nan 0.000 0.478 12 T N 1.146 115.710 114.554 0.017 0.000 2.701 12 T HA -0.044 4.306 4.350 0.000 0.000 0.263 12 T C 1.881 176.583 174.700 0.003 0.000 1.040 12 T CA 1.298 63.414 62.100 0.027 0.000 1.147 12 T CB -0.479 68.406 68.868 0.030 0.000 0.865 12 T HN 0.251 nan 8.240 nan 0.000 0.426 13 V N 1.064 120.922 119.914 -0.093 0.000 2.515 13 V HA 0.002 4.122 4.120 0.000 0.000 0.250 13 V C 2.145 178.162 176.094 -0.127 0.000 1.058 13 V CA 1.406 63.548 62.300 -0.262 0.000 1.064 13 V CB -0.454 30.983 31.823 -0.644 0.000 0.675 13 V HN 0.463 nan 8.190 nan 0.000 0.461 14 L N -0.357 120.799 121.223 -0.112 0.000 2.179 14 L HA -0.055 4.285 4.340 0.000 0.000 0.208 14 L C 2.720 179.535 176.870 -0.091 0.000 1.096 14 L CA 1.611 56.370 54.840 -0.135 0.000 0.779 14 L CB -0.533 41.450 42.059 -0.127 0.000 0.922 14 L HN 0.414 nan 8.230 nan 0.000 0.443 15 S N -0.252 115.457 115.700 0.014 0.000 2.383 15 S HA -0.197 4.273 4.470 0.000 0.000 0.227 15 S C 1.922 176.637 174.600 0.192 0.000 1.026 15 S CA 0.967 59.230 58.200 0.106 0.000 0.981 15 S CB -0.240 63.072 63.200 0.186 0.000 0.818 15 S HN 0.387 nan 8.310 nan 0.000 0.472 16 F N 2.105 122.063 119.950 0.013 0.000 2.031 16 F HA -0.097 4.430 4.527 0.000 0.000 0.295 16 F C 2.534 178.332 175.800 -0.003 0.000 1.133 16 F CA 1.545 59.567 58.000 0.037 0.000 1.188 16 F CB -1.235 37.757 39.000 -0.013 0.000 0.974 16 F HN 0.308 nan 8.300 nan 0.000 0.473 17 C N 1.149 120.280 119.300 -0.281 0.000 2.413 17 C HA -0.137 4.323 4.460 0.000 0.000 0.276 17 C C 3.153 177.912 174.990 -0.385 0.000 1.248 17 C CA 1.152 59.924 59.018 -0.410 0.000 1.742 17 C CB -1.992 25.582 27.740 -0.276 0.000 2.017 17 C HN 0.682 nan 8.230 nan 0.000 0.481 18 A N 0.148 122.728 122.820 -0.400 0.000 1.927 18 A HA -0.218 4.102 4.320 0.000 0.000 0.220 18 A C 1.718 178.930 177.584 -0.621 0.000 1.185 18 A CA 1.934 53.634 52.037 -0.561 0.000 0.639 18 A CB -0.837 17.716 19.000 -0.745 0.000 0.820 18 A HN 0.651 nan 8.150 nan 0.000 0.451 19 F N -0.360 119.506 119.950 -0.140 0.000 2.765 19 F HA 0.436 4.963 4.527 -0.000 0.000 0.302 19 F C 1.459 177.169 175.800 -0.149 0.000 1.111 19 F CA -0.106 57.826 58.000 -0.113 0.000 1.359 19 F CB -0.034 38.925 39.000 -0.069 0.000 1.097 19 F HN 0.215 nan 8.300 nan 0.000 0.577 20 A N 0.610 123.346 122.820 -0.140 0.000 2.386 20 A HA 0.308 4.628 4.320 0.000 0.000 0.248 20 A C 1.549 179.074 177.584 -0.098 0.000 1.082 20 A CA 0.104 52.031 52.037 -0.183 0.000 0.789 20 A CB 0.385 19.167 19.000 -0.363 0.000 1.025 20 A HN 0.256 nan 8.150 nan 0.000 0.490 21 V N -1.407 118.470 119.914 -0.060 0.000 2.809 21 V HA 0.035 4.155 4.120 0.000 0.000 0.256 21 V C 0.504 176.582 176.094 -0.027 0.000 1.080 21 V CA 2.035 64.318 62.300 -0.029 0.000 1.102 21 V CB -0.447 31.369 31.823 -0.012 0.000 0.705 21 V HN 0.754 nan 8.190 nan 0.000 0.475 22 D N -0.022 120.350 120.400 -0.045 0.000 2.400 22 D HA 0.357 4.997 4.640 0.000 0.000 0.272 22 D C -2.004 174.256 176.300 -0.067 0.000 1.220 22 D CA -2.026 51.961 54.000 -0.021 0.000 0.897 22 D CB 1.801 42.600 40.800 -0.000 0.000 1.134 22 D HN 0.078 nan 8.370 nan 0.000 0.507 23 P HA -0.219 nan 4.420 nan 0.000 0.217 23 P C 1.216 178.413 177.300 -0.172 0.000 1.162 23 P CA 2.067 65.033 63.100 -0.224 0.000 0.901 23 P CB 0.341 31.832 31.700 -0.349 0.000 0.793 24 A N -0.141 122.609 122.820 -0.118 0.000 1.859 24 A HA -0.297 4.023 4.320 0.000 0.000 0.217 24 A C 2.307 179.923 177.584 0.053 0.000 1.198 24 A CA 2.497 54.524 52.037 -0.015 0.000 0.629 24 A CB -1.467 17.581 19.000 0.080 0.000 0.830 24 A HN 0.162 nan 8.150 nan 0.000 0.446 25 K N -0.415 120.006 120.400 0.035 0.000 2.103 25 K HA -0.136 4.184 4.320 0.000 0.000 0.207 25 K C 2.087 178.722 176.600 0.059 0.000 1.048 25 K CA 1.390 57.702 56.287 0.042 0.000 0.930 25 K CB -0.352 32.164 32.500 0.027 0.000 0.716 25 K HN 0.394 nan 8.250 nan 0.000 0.444 26 A N 0.328 123.159 122.820 0.018 0.000 1.902 26 A HA -0.201 4.119 4.320 0.000 0.000 0.217 26 A C 2.063 179.793 177.584 0.244 0.000 1.181 26 A CA 1.452 53.509 52.037 0.034 0.000 0.623 26 A CB -0.925 17.893 19.000 -0.303 0.000 0.818 26 A HN 0.580 nan 8.150 nan 0.000 0.443 27 Y N 0.702 121.024 120.300 0.037 0.000 2.224 27 Y HA -0.174 4.376 4.550 -0.000 0.000 0.289 27 Y C 2.297 178.300 175.900 0.171 0.000 1.146 27 Y CA 1.994 60.155 58.100 0.102 0.000 1.182 27 Y CB -0.365 38.084 38.460 -0.019 0.000 0.983 27 Y HN 0.371 nan 8.280 nan 0.000 0.524 28 K N 0.047 120.484 120.400 0.062 0.000 2.009 28 K HA -0.222 4.098 4.320 0.000 0.000 0.210 28 K C 1.624 178.216 176.600 -0.013 0.000 1.049 28 K CA 2.242 58.508 56.287 -0.037 0.000 0.929 28 K CB -0.303 32.204 32.500 0.011 0.000 0.714 28 K HN 0.253 nan 8.250 nan 0.000 0.440 29 D N -0.579 119.868 120.400 0.078 0.000 2.123 29 D HA -0.188 4.452 4.640 0.000 0.000 0.196 29 D C 1.614 177.968 176.300 0.089 0.000 0.992 29 D CA 1.150 55.205 54.000 0.091 0.000 0.833 29 D CB -0.265 40.633 40.800 0.164 0.000 0.954 29 D HN 0.308 nan 8.370 nan 0.000 0.455 30 Y N 1.200 121.524 120.300 0.040 0.000 2.097 30 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 30 Y C 1.909 177.749 175.900 -0.100 0.000 1.152 30 Y CA 1.521 59.618 58.100 -0.004 0.000 1.136 30 Y CB -0.453 38.069 38.460 0.103 0.000 0.975 30 Y HN -0.034 nan 8.280 nan 0.000 0.498 31 L N -0.192 120.883 121.223 -0.247 0.000 2.046 31 L HA -0.195 4.145 4.340 0.000 0.000 0.208 31 L C 2.807 179.529 176.870 -0.247 0.000 1.077 31 L CA 1.105 55.739 54.840 -0.343 0.000 0.747 31 L CB -1.089 40.775 42.059 -0.326 0.000 0.896 31 L HN 0.359 nan 8.230 nan 0.000 0.432 32 A N -0.720 122.003 122.820 -0.162 0.000 2.024 32 A HA -0.174 4.146 4.320 0.000 0.000 0.220 32 A C 2.242 179.752 177.584 -0.123 0.000 1.164 32 A CA 1.960 53.930 52.037 -0.111 0.000 0.643 32 A CB -0.439 18.523 19.000 -0.063 0.000 0.806 32 A HN 0.400 nan 8.150 nan 0.000 0.451 33 S N -1.474 114.126 115.700 -0.166 0.000 2.634 33 S HA 0.390 4.860 4.470 0.000 0.000 0.221 33 S C 1.260 175.733 174.600 -0.211 0.000 0.952 33 S CA 0.647 58.749 58.200 -0.163 0.000 0.930 33 S CB -0.018 63.091 63.200 -0.151 0.000 0.780 33 S HN 1.592 nan 8.310 nan 0.000 0.498 34 G N 1.355 110.012 108.800 -0.239 0.000 2.141 34 G HA2 -0.180 3.780 3.960 0.000 0.000 0.242 34 G HA3 -0.180 3.780 3.960 0.000 0.000 0.242 34 G C 0.354 175.054 174.900 -0.334 0.000 0.982 34 G CA -0.335 44.630 45.100 -0.225 0.000 0.662 34 G HN 0.804 nan 8.290 nan 0.000 0.527 35 G N -0.705 107.717 108.800 -0.631 0.000 2.554 35 G HA2 0.431 4.391 3.960 0.000 0.000 0.238 35 G HA3 0.431 4.391 3.960 0.000 0.000 0.238 35 G C 0.153 174.741 174.900 -0.520 0.000 1.259 35 G CA 0.435 44.875 45.100 -1.100 0.000 0.843 35 G HN 0.598 nan 8.290 nan 0.000 0.582 36 Q N 1.351 121.087 119.800 -0.107 0.000 2.279 36 Q HA 0.240 4.580 4.340 0.000 0.000 0.256 36 Q C -2.128 174.065 176.000 0.323 0.000 0.937 36 Q CA -1.577 54.292 55.803 0.109 0.000 0.933 36 Q CB 1.019 29.829 28.738 0.121 0.000 1.189 36 Q HN 0.227 nan 8.270 nan 0.000 0.417 37 P HA -0.066 nan 4.420 nan 0.000 0.267 37 P C -0.594 176.857 177.300 0.252 0.000 1.201 37 P CA 0.353 63.629 63.100 0.293 0.000 0.775 37 P CB 0.466 32.261 31.700 0.159 0.000 0.854 38 I N 1.164 121.879 120.570 0.241 0.000 2.692 38 I HA 0.071 4.241 4.170 0.000 0.000 0.284 38 I C 1.336 177.471 176.117 0.030 0.000 1.159 38 I CA 0.611 61.946 61.300 0.058 0.000 1.423 38 I CB 0.379 38.313 38.000 -0.111 0.000 1.380 38 I HN 0.454 nan 8.210 nan 0.000 0.580 39 T N 1.148 115.714 114.554 0.021 0.000 2.841 39 T HA 0.393 4.743 4.350 0.000 0.000 0.276 39 T C 0.297 175.006 174.700 0.015 0.000 1.003 39 T CA -0.794 61.319 62.100 0.023 0.000 0.995 39 T CB 1.479 70.372 68.868 0.041 0.000 1.260 39 T HN 0.678 nan 8.240 nan 0.000 0.581 40 N N -0.830 117.893 118.700 0.039 0.000 2.815 40 N HA -0.139 4.601 4.740 0.000 0.000 0.249 40 N C -0.692 174.852 175.510 0.056 0.000 1.114 40 N CA 0.415 53.494 53.050 0.048 0.000 0.717 40 N CB -2.027 36.479 38.487 0.032 0.000 1.074 40 N HN 0.728 nan 8.380 nan 0.000 0.555 41 C N 1.024 120.369 119.300 0.075 0.000 2.452 41 C HA 0.482 4.942 4.460 0.000 0.000 0.379 41 C C 1.625 176.764 174.990 0.247 0.000 1.275 41 C CA -1.123 57.959 59.018 0.107 0.000 2.056 41 C CB 0.570 28.296 27.740 -0.022 0.000 2.506 41 C HN 0.235 nan 8.230 nan 0.000 0.560 42 V N 1.623 121.671 119.914 0.223 0.000 2.614 42 V HA 0.398 4.518 4.120 0.000 0.000 0.291 42 V C -0.103 176.140 176.094 0.248 0.000 1.049 42 V CA -0.262 62.156 62.300 0.197 0.000 1.038 42 V CB 0.493 32.397 31.823 0.136 0.000 0.980 42 V HN 0.909 nan 8.190 nan 0.000 0.481 43 K N 4.647 125.100 120.400 0.089 0.000 2.207 43 K HA 0.601 4.921 4.320 0.000 0.000 0.255 43 K C -0.638 175.915 176.600 -0.079 0.000 0.941 43 K CA -0.988 55.212 56.287 -0.145 0.000 0.825 43 K CB 1.426 33.775 32.500 -0.252 0.000 1.119 43 K HN 0.759 nan 8.250 nan 0.000 0.430 44 M N 3.554 123.093 119.600 -0.102 0.000 2.342 44 M HA 0.290 4.770 4.480 0.000 0.000 0.332 44 M C -0.509 175.743 176.300 -0.081 0.000 1.166 44 M CA -1.104 54.165 55.300 -0.052 0.000 1.086 44 M CB 0.531 33.109 32.600 -0.037 0.000 1.541 44 M HN 0.486 nan 8.290 nan 0.000 0.462 45 L N 4.048 125.222 121.223 -0.081 0.000 2.313 45 L HA 0.514 4.854 4.340 0.000 0.000 0.273 45 L C -0.575 176.229 176.870 -0.111 0.000 1.028 45 L CA -0.187 54.589 54.840 -0.107 0.000 0.871 45 L CB 0.136 42.140 42.059 -0.091 0.000 1.242 45 L HN 0.955 nan 8.230 nan 0.000 0.434 46 C N 0.377 119.609 119.300 -0.113 0.000 3.119 46 C HA 0.560 5.020 4.460 0.000 0.000 0.359 46 C C 1.831 176.773 174.990 -0.080 0.000 1.486 46 C CA 0.086 59.061 59.018 -0.071 0.000 1.556 46 C CB 1.203 28.933 27.740 -0.016 0.000 2.063 46 C HN 0.779 nan 8.230 nan 0.000 0.454 47 T N -1.354 113.188 114.554 -0.019 0.000 2.833 47 T HA -0.130 4.220 4.350 0.000 0.000 0.269 47 T C 0.977 175.732 174.700 0.090 0.000 1.054 47 T CA 2.312 64.410 62.100 -0.002 0.000 1.135 47 T CB -1.070 67.801 68.868 0.005 0.000 0.869 47 T HN 0.903 nan 8.240 nan 0.000 0.466 48 H N 0.080 119.126 119.070 -0.039 0.000 2.899 48 H HA -0.139 4.417 4.556 0.000 0.000 0.282 48 H C 0.156 175.475 175.328 -0.016 0.000 1.198 48 H CA 0.847 56.878 56.048 -0.028 0.000 1.140 48 H CB -1.878 27.866 29.762 -0.030 0.000 1.317 48 H HN 0.586 nan 8.280 nan 0.000 0.375 49 T N -2.542 112.064 114.554 0.086 0.000 3.516 49 T HA 0.420 4.770 4.350 0.000 0.000 0.300 49 T C 0.906 175.621 174.700 0.025 0.000 0.995 49 T CA 0.100 62.226 62.100 0.043 0.000 0.982 49 T CB 0.638 69.526 68.868 0.033 0.000 1.199 49 T HN 0.453 nan 8.240 nan 0.000 0.481 50 G N 1.151 109.965 108.800 0.022 0.000 2.535 50 G HA2 0.386 4.346 3.960 0.000 0.000 0.282 50 G HA3 0.386 4.346 3.960 0.000 0.000 0.282 50 G C 1.217 176.122 174.900 0.007 0.000 1.350 50 G CA 0.122 45.227 45.100 0.010 0.000 1.039 50 G HN 0.391 nan 8.290 nan 0.000 0.509 51 T N -3.505 111.052 114.554 0.004 0.000 3.007 51 T HA 0.193 4.543 4.350 0.000 0.000 0.270 51 T C 1.971 176.677 174.700 0.009 0.000 1.107 51 T CA 1.279 63.382 62.100 0.005 0.000 1.118 51 T CB -0.399 68.469 68.868 0.000 0.000 0.889 51 T HN 2.173 nan 8.240 nan 0.000 0.506 52 G N 0.913 109.719 108.800 0.010 0.000 2.155 52 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 52 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 52 G C -0.101 174.815 174.900 0.027 0.000 0.983 52 G CA 0.312 45.426 45.100 0.023 0.000 0.676 52 G HN 0.712 nan 8.290 nan 0.000 0.528 53 Q N -0.495 119.302 119.800 -0.004 0.000 2.394 53 Q HA 0.576 4.916 4.340 0.000 0.000 0.248 53 Q C 1.817 177.748 176.000 -0.113 0.000 0.992 53 Q CA 0.040 55.809 55.803 -0.056 0.000 0.888 53 Q CB 0.949 29.652 28.738 -0.059 0.000 1.257 53 Q HN 0.502 nan 8.270 nan 0.000 0.462 54 A N 3.605 126.225 122.820 -0.334 0.000 1.837 54 A HA -0.142 4.178 4.320 0.000 0.000 0.216 54 A C 0.842 178.258 177.584 -0.280 0.000 1.210 54 A CA 1.253 52.878 52.037 -0.687 0.000 0.632 54 A CB -0.256 17.827 19.000 -1.527 0.000 0.843 54 A HN 0.701 nan 8.150 nan 0.000 0.448 55 I N 0.390 120.806 120.570 -0.257 0.000 2.362 55 I HA 0.407 4.577 4.170 0.000 0.000 0.289 55 I C -0.135 175.964 176.117 -0.029 0.000 0.994 55 I CA -0.255 60.998 61.300 -0.079 0.000 1.158 55 I CB 1.890 39.835 38.000 -0.091 0.000 1.315 55 I HN 0.458 nan 8.210 nan 0.000 0.451 56 T N 1.414 116.000 114.554 0.053 0.000 2.887 56 T HA 0.349 4.699 4.350 0.000 0.000 0.292 56 T C 0.688 175.484 174.700 0.160 0.000 1.087 56 T CA -0.678 61.469 62.100 0.078 0.000 1.009 56 T CB 1.896 70.809 68.868 0.076 0.000 1.203 56 T HN 0.331 nan 8.240 nan 0.000 0.518 57 V N -1.594 118.405 119.914 0.140 0.000 3.461 57 V HA 0.341 4.461 4.120 0.000 0.000 0.267 57 V C 0.730 177.018 176.094 0.323 0.000 1.186 57 V CA 1.028 63.440 62.300 0.187 0.000 1.154 57 V CB -1.538 30.341 31.823 0.094 0.000 0.802 57 V HN 1.322 nan 8.190 nan 0.000 0.474 58 T N -3.841 110.841 114.554 0.214 0.000 2.853 58 T HA 0.563 4.913 4.350 0.000 0.000 0.311 58 T C -3.459 171.128 174.700 -0.187 0.000 1.307 58 T CA -1.811 60.227 62.100 -0.103 0.000 1.019 58 T CB 1.726 70.541 68.868 -0.087 0.000 1.264 58 T HN 0.009 nan 8.240 nan 0.000 0.497 59 P HA 0.229 nan 4.420 nan 0.000 0.261 59 P C -0.012 177.242 177.300 -0.076 0.000 1.183 59 P CA 0.260 63.225 63.100 -0.224 0.000 0.761 59 P CB 0.251 31.788 31.700 -0.272 0.000 0.785 60 E N 1.557 121.753 120.200 -0.008 0.000 2.876 60 E HA 0.196 4.547 4.350 0.000 0.000 0.208 60 E C 0.235 176.836 176.600 0.002 0.000 0.981 60 E CA -0.375 56.026 56.400 0.002 0.000 1.174 60 E CB 0.687 30.394 29.700 0.011 0.000 1.047 60 E HN 0.401 nan 8.360 nan 0.000 0.477 61 A N 1.873 124.686 122.820 -0.012 0.000 2.466 61 A HA 0.254 4.574 4.320 0.000 0.000 0.238 61 A C 0.664 178.183 177.584 -0.109 0.000 1.074 61 A CA -0.105 51.875 52.037 -0.094 0.000 0.774 61 A CB 0.122 18.980 19.000 -0.236 0.000 1.015 61 A HN 0.286 nan 8.150 nan 0.000 0.498 62 N N 0.394 119.010 118.700 -0.139 0.000 2.823 62 N HA 0.368 5.108 4.740 0.000 0.000 0.324 62 N C 0.507 175.927 175.510 -0.150 0.000 1.336 62 N CA -0.667 52.336 53.050 -0.077 0.000 0.861 62 N CB 0.099 38.572 38.487 -0.023 0.000 1.157 62 N HN 0.346 nan 8.380 nan 0.000 0.585 63 M N -0.170 119.404 119.600 -0.043 0.000 2.562 63 M HA 0.053 4.533 4.480 0.000 0.000 0.257 63 M C -0.271 176.001 176.300 -0.046 0.000 1.099 63 M CA 0.908 56.201 55.300 -0.012 0.000 1.099 63 M CB -0.819 31.803 32.600 0.036 0.000 1.427 63 M HN 0.525 nan 8.290 nan 0.000 0.489 64 D N -0.056 120.307 120.400 -0.062 0.000 2.395 64 D HA 0.144 4.784 4.640 0.000 0.000 0.213 64 D C 0.399 176.651 176.300 -0.079 0.000 1.110 64 D CA 0.228 54.205 54.000 -0.039 0.000 0.835 64 D CB 0.809 41.615 40.800 0.010 0.000 0.965 64 D HN 0.425 nan 8.370 nan 0.000 0.505 65 Q N -0.045 119.652 119.800 -0.171 0.000 2.633 65 Q HA 0.489 4.829 4.340 0.000 0.000 0.292 65 Q C -0.473 175.348 176.000 -0.298 0.000 1.089 65 Q CA -0.868 54.831 55.803 -0.175 0.000 0.811 65 Q CB 2.235 30.912 28.738 -0.103 0.000 1.472 65 Q HN -0.171 nan 8.270 nan 0.000 0.464 66 E N 0.322 120.416 120.200 -0.177 0.000 2.340 66 E HA 0.446 4.796 4.350 0.000 0.000 0.273 66 E C -1.399 175.096 176.600 -0.175 0.000 0.891 66 E CA -0.503 55.767 56.400 -0.216 0.000 0.757 66 E CB 2.463 32.026 29.700 -0.228 0.000 1.231 66 E HN 0.380 nan 8.360 nan 0.000 0.439 67 S N 1.917 117.490 115.700 -0.212 0.000 2.433 67 S HA 0.587 5.057 4.470 0.000 0.000 0.310 67 S C -0.760 173.733 174.600 -0.178 0.000 1.097 67 S CA -0.529 57.636 58.200 -0.058 0.000 1.103 67 S CB 0.162 63.371 63.200 0.014 0.000 0.992 67 S HN 0.243 nan 8.310 nan 0.000 0.469 68 F N 0.765 120.800 119.950 0.141 0.000 2.523 68 F HA 0.605 5.132 4.527 0.000 0.000 0.329 68 F C 1.095 176.993 175.800 0.164 0.000 1.061 68 F CA -0.945 57.133 58.000 0.130 0.000 0.967 68 F CB 1.008 40.059 39.000 0.085 0.000 1.218 68 F HN 0.587 nan 8.300 nan 0.000 0.480 69 G N 0.725 109.722 108.800 0.329 0.000 2.372 69 G HA2 0.380 4.340 3.960 0.000 0.000 0.286 69 G HA3 0.380 4.340 3.960 0.000 0.000 0.286 69 G C 0.914 175.858 174.900 0.074 0.000 1.153 69 G CA 0.009 45.199 45.100 0.150 0.000 0.985 69 G HN 0.974 nan 8.290 nan 0.000 0.429 70 G N 3.152 111.942 108.800 -0.018 0.000 2.808 70 G HA2 -0.283 3.677 3.960 0.000 0.000 0.225 70 G HA3 -0.283 3.677 3.960 0.000 0.000 0.225 70 G C 2.104 177.011 174.900 0.012 0.000 1.210 70 G CA 1.908 47.008 45.100 0.000 0.000 0.777 70 G HN 1.132 nan 8.290 nan 0.000 0.640 71 A N 0.813 123.622 122.820 -0.018 0.000 1.903 71 A HA -0.150 4.170 4.320 0.000 0.000 0.219 71 A C 2.750 180.338 177.584 0.006 0.000 1.191 71 A CA 3.460 55.499 52.037 0.004 0.000 0.638 71 A CB -1.083 17.915 19.000 -0.002 0.000 0.823 71 A HN 1.291 nan 8.150 nan 0.000 0.451 72 S N -1.913 113.797 115.700 0.016 0.000 2.537 72 S HA -0.127 4.343 4.470 0.000 0.000 0.240 72 S C 1.395 175.985 174.600 -0.018 0.000 0.981 72 S CA 1.299 59.506 58.200 0.012 0.000 0.948 72 S CB -0.977 62.258 63.200 0.058 0.000 0.759 72 S HN 0.573 nan 8.310 nan 0.000 0.531 73 C N 0.495 119.791 119.300 -0.007 0.000 3.230 73 C HA 0.446 4.906 4.460 0.000 0.000 0.300 73 C C 1.370 176.352 174.990 -0.014 0.000 1.292 73 C CA -0.876 58.122 59.018 -0.034 0.000 1.707 73 C CB -1.073 26.663 27.740 -0.008 0.000 2.181 73 C HN 0.799 nan 8.230 nan 0.000 0.655 74 c N 2.479 121.090 118.600 0.018 0.000 2.322 74 c HA 0.441 5.011 4.570 0.000 0.000 0.343 74 c C 1.871 175.961 174.090 0.000 0.000 1.190 74 c CA -0.579 55.796 56.329 0.076 0.000 1.704 74 c CB -1.590 41.007 42.510 0.145 0.000 2.293 74 c HN 0.640 nan 8.230 nan 0.000 0.523 75 L N 5.760 126.916 121.223 -0.113 0.000 2.034 75 L HA -0.147 4.193 4.340 0.000 0.000 0.217 75 L C 1.849 178.500 176.870 -0.365 0.000 1.077 75 L CA 2.391 57.027 54.840 -0.341 0.000 0.769 75 L CB -0.878 40.862 42.059 -0.533 0.000 0.890 75 L HN 0.842 nan 8.230 nan 0.000 0.435 76 Y N -1.216 119.003 120.300 -0.136 0.000 2.145 76 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 76 Y C 2.744 178.507 175.900 -0.227 0.000 1.145 76 Y CA 1.687 59.648 58.100 -0.232 0.000 1.148 76 Y CB -1.366 36.925 38.460 -0.282 0.000 0.981 76 Y HN 0.297 nan 8.280 nan 0.000 0.507 77 c N -0.197 118.485 118.600 0.136 0.000 2.422 77 c HA -0.120 4.450 4.570 0.000 0.000 0.279 77 c C 2.630 176.589 174.090 -0.218 0.000 1.305 77 c CA 0.480 56.853 56.329 0.073 0.000 1.757 77 c CB -0.867 41.744 42.510 0.168 0.000 1.962 77 c HN 0.440 nan 8.230 nan 0.000 0.499 78 R N 0.054 120.413 120.500 -0.234 0.000 2.115 78 R HA -0.026 4.314 4.340 0.000 0.000 0.226 78 R C 1.723 177.764 176.300 -0.432 0.000 1.100 78 R CA 1.074 56.976 56.100 -0.329 0.000 0.980 78 R CB -0.732 29.419 30.300 -0.247 0.000 0.875 78 R HN 0.506 nan 8.270 nan 0.000 0.445 79 C N -0.119 118.963 119.300 -0.363 0.000 2.697 79 C HA 0.170 4.630 4.460 0.000 0.000 0.267 79 C C 0.195 175.086 174.990 -0.166 0.000 1.278 79 C CA -0.462 58.391 59.018 -0.276 0.000 1.708 79 C CB -1.288 26.255 27.740 -0.329 0.000 1.860 79 C HN 0.544 nan 8.230 nan 0.000 0.589 80 H N 0.455 119.448 119.070 -0.129 0.000 2.770 80 H HA -0.167 4.389 4.556 0.000 0.000 0.309 80 H C -0.012 175.233 175.328 -0.138 0.000 1.206 80 H CA 1.448 57.439 56.048 -0.094 0.000 1.147 80 H CB -1.953 27.765 29.762 -0.073 0.000 1.422 80 H HN 0.680 nan 8.280 nan 0.000 0.420 81 I N -2.859 117.625 120.570 -0.142 0.000 3.002 81 I HA 0.521 4.691 4.170 0.000 0.000 0.310 81 I C 0.338 176.253 176.117 -0.335 0.000 1.087 81 I CA -1.184 60.009 61.300 -0.179 0.000 1.017 81 I CB 2.050 39.946 38.000 -0.174 0.000 1.226 81 I HN -0.284 nan 8.210 nan 0.000 0.443 82 D N 1.266 121.491 120.400 -0.291 0.000 2.354 82 D HA 0.183 4.823 4.640 0.000 0.000 0.238 82 D C -0.558 175.396 176.300 -0.576 0.000 1.250 82 D CA 0.503 54.265 54.000 -0.397 0.000 0.911 82 D CB 0.323 40.990 40.800 -0.222 0.000 1.163 82 D HN 0.565 nan 8.370 nan 0.000 0.456 83 H N -0.845 118.035 119.070 -0.316 0.000 2.567 83 H HA 0.329 4.885 4.556 -0.000 0.000 0.345 83 H C -1.318 173.761 175.328 -0.415 0.000 1.169 83 H CA -1.229 54.541 56.048 -0.462 0.000 1.227 83 H CB 1.131 30.640 29.762 -0.422 0.000 1.607 83 H HN 0.203 nan 8.280 nan 0.000 0.534 84 P HA 0.112 nan 4.420 nan 0.000 0.279 84 P C -0.389 176.795 177.300 -0.194 0.000 1.237 84 P CA 0.049 62.990 63.100 -0.265 0.000 0.888 84 P CB 1.036 32.577 31.700 -0.266 0.000 1.324 90 c N 2.822 121.055 118.600 -0.613 0.000 2.211 90 c HA -0.036 4.534 4.570 0.000 0.000 0.393 90 c C 1.171 175.188 174.090 -0.122 0.000 1.531 90 c CA 0.435 56.595 56.329 -0.281 0.000 1.465 90 c CB -0.933 41.520 42.510 -0.096 0.000 2.534 90 c HN 0.708 nan 8.230 nan 0.000 0.592 91 D N 2.711 123.064 120.400 -0.079 0.000 2.325 91 D HA 0.009 4.649 4.640 0.000 0.000 0.234 91 D C 0.995 177.279 176.300 -0.026 0.000 1.122 91 D CA 0.447 54.420 54.000 -0.045 0.000 0.850 91 D CB -0.091 40.690 40.800 -0.031 0.000 0.921 91 D HN 0.706 nan 8.370 nan 0.000 0.513 92 L N -1.131 120.076 121.223 -0.025 0.000 2.730 92 L HA 0.178 4.518 4.340 0.000 0.000 0.236 92 L C 1.186 178.022 176.870 -0.058 0.000 1.061 92 L CA -0.504 54.328 54.840 -0.014 0.000 0.898 92 L CB 0.134 42.214 42.059 0.036 0.000 1.270 92 L HN -0.173 nan 8.230 nan 0.000 0.500 93 K N 1.371 121.737 120.400 -0.056 0.000 2.491 93 K HA 0.118 4.438 4.320 0.000 0.000 0.279 93 K C 1.120 177.652 176.600 -0.113 0.000 1.026 93 K CA 1.160 57.405 56.287 -0.071 0.000 1.070 93 K CB 0.307 32.783 32.500 -0.041 0.000 0.887 93 K HN 0.290 nan 8.250 nan 0.000 0.481 94 G N 3.193 111.895 108.800 -0.163 0.000 2.253 94 G HA2 -0.282 3.678 3.960 0.000 0.000 0.251 94 G HA3 -0.282 3.678 3.960 0.000 0.000 0.251 94 G C -0.010 174.698 174.900 -0.319 0.000 0.998 94 G CA 0.522 45.507 45.100 -0.193 0.000 0.621 94 G HN 0.603 nan 8.290 nan 0.000 0.524 95 K N -0.874 119.333 120.400 -0.322 0.000 2.416 95 K HA 0.702 5.022 4.320 0.000 0.000 0.244 95 K C -0.825 175.406 176.600 -0.615 0.000 1.044 95 K CA -0.787 55.302 56.287 -0.330 0.000 0.972 95 K CB 0.922 33.368 32.500 -0.090 0.000 1.286 95 K HN 0.139 nan 8.250 nan 0.000 0.500 96 Y N -0.431 119.900 120.300 0.052 0.000 2.446 96 Y HA 0.339 4.889 4.550 0.000 0.000 0.345 96 Y C -0.489 175.476 175.900 0.109 0.000 0.984 96 Y CA -1.135 57.014 58.100 0.081 0.000 1.058 96 Y CB 1.763 40.258 38.460 0.059 0.000 1.220 96 Y HN 0.037 nan 8.280 nan 0.000 0.455 97 V N 3.057 123.150 119.914 0.298 0.000 2.357 97 V HA 0.349 4.469 4.120 0.000 0.000 0.284 97 V C -0.648 175.666 176.094 0.367 0.000 1.018 97 V CA -0.989 61.505 62.300 0.324 0.000 0.841 97 V CB 1.047 33.078 31.823 0.348 0.000 0.991 97 V HN 0.646 nan 8.190 nan 0.000 0.437 98 Q N 4.264 124.256 119.800 0.321 0.000 2.279 98 Q HA 0.632 4.972 4.340 0.000 0.000 0.256 98 Q C -0.710 175.510 176.000 0.366 0.000 0.937 98 Q CA 0.345 56.306 55.803 0.263 0.000 0.933 98 Q CB 1.452 30.288 28.738 0.164 0.000 1.189 98 Q HN 0.678 nan 8.270 nan 0.000 0.417 99 I N 4.190 124.868 120.570 0.179 0.000 2.545 99 I HA 0.369 4.540 4.170 0.000 0.000 0.292 99 I C -2.320 173.643 176.117 -0.257 0.000 1.040 99 I CA -2.784 58.434 61.300 -0.137 0.000 1.068 99 I CB 2.447 40.353 38.000 -0.157 0.000 1.251 99 I HN 0.355 nan 8.210 nan 0.000 0.424 100 P HA 0.001 nan 4.420 nan 0.000 0.261 100 P C 0.650 177.798 177.300 -0.253 0.000 1.183 100 P CA 0.367 63.268 63.100 -0.332 0.000 0.761 100 P CB 0.466 31.873 31.700 -0.488 0.000 0.785 101 T N 1.209 115.690 114.554 -0.122 0.000 2.778 101 T HA -0.181 4.169 4.350 0.000 0.000 0.269 101 T C 1.670 176.334 174.700 -0.061 0.000 1.050 101 T CA 2.286 64.346 62.100 -0.066 0.000 1.137 101 T CB -0.835 68.013 68.868 -0.033 0.000 0.860 101 T HN 0.578 nan 8.240 nan 0.000 0.468 102 T N -1.205 113.306 114.554 -0.073 0.000 3.007 102 T HA -0.051 4.300 4.350 0.000 0.000 0.270 102 T C 1.820 176.474 174.700 -0.077 0.000 1.107 102 T CA 0.791 62.865 62.100 -0.044 0.000 1.118 102 T CB -0.660 68.207 68.868 -0.001 0.000 0.889 102 T HN 0.468 nan 8.240 nan 0.000 0.506 103 C N 1.259 120.445 119.300 -0.190 0.000 3.104 103 C HA 0.735 5.195 4.460 0.000 0.000 0.284 103 C C 2.685 177.538 174.990 -0.229 0.000 1.326 103 C CA -0.691 58.190 59.018 -0.229 0.000 1.725 103 C CB -1.115 26.359 27.740 -0.442 0.000 2.156 103 C HN 0.681 nan 8.230 nan 0.000 0.638 104 A N 2.486 125.224 122.820 -0.136 0.000 2.259 104 A HA -0.171 4.149 4.320 0.000 0.000 0.212 104 A C 1.727 179.305 177.584 -0.009 0.000 1.178 104 A CA 1.780 53.813 52.037 -0.008 0.000 0.734 104 A CB -0.662 18.456 19.000 0.197 0.000 0.774 104 A HN 0.839 nan 8.150 nan 0.000 0.481 105 N N -0.733 117.949 118.700 -0.030 0.000 2.354 105 N HA -0.022 4.718 4.740 0.000 0.000 0.179 105 N C 0.297 175.794 175.510 -0.022 0.000 1.021 105 N CA 1.151 54.198 53.050 -0.005 0.000 0.887 105 N CB -0.044 38.446 38.487 0.004 0.000 0.974 105 N HN 0.283 nan 8.380 nan 0.000 0.437 106 D N -0.891 119.480 120.400 -0.048 0.000 2.656 106 D HA 0.303 4.943 4.640 0.000 0.000 0.303 106 D C -2.143 174.125 176.300 -0.054 0.000 1.199 106 D CA -2.278 51.717 54.000 -0.008 0.000 0.797 106 D CB 0.954 41.789 40.800 0.059 0.000 1.170 106 D HN -0.115 nan 8.370 nan 0.000 0.509 107 P HA -0.153 nan 4.420 nan 0.000 0.215 107 P C 1.644 178.879 177.300 -0.108 0.000 1.157 107 P CA 0.590 63.494 63.100 -0.327 0.000 0.868 107 P CB 0.400 31.622 31.700 -0.796 0.000 0.788 108 V N -0.170 119.691 119.914 -0.090 0.000 2.392 108 V HA -0.197 3.923 4.120 0.000 0.000 0.249 108 V C 2.510 178.649 176.094 0.075 0.000 1.059 108 V CA 2.528 64.792 62.300 -0.061 0.000 1.051 108 V CB -1.835 29.862 31.823 -0.209 0.000 0.658 108 V HN 0.215 nan 8.190 nan 0.000 0.455 109 G N -1.529 107.417 108.800 0.244 0.000 2.408 109 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 109 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 109 G C 1.506 176.459 174.900 0.088 0.000 1.156 109 G CA 0.537 45.813 45.100 0.294 0.000 0.793 109 G HN 0.446 nan 8.290 nan 0.000 0.535 110 F N 2.835 122.721 119.950 -0.108 0.000 2.095 110 F HA -0.174 4.353 4.527 0.000 0.000 0.298 110 F C 3.060 178.669 175.800 -0.318 0.000 1.104 110 F CA 2.361 60.205 58.000 -0.260 0.000 1.232 110 F CB -0.484 38.295 39.000 -0.368 0.000 0.987 110 F HN 0.215 nan 8.300 nan 0.000 0.475 111 T N -1.455 113.062 114.554 -0.061 0.000 3.007 111 T HA -0.131 4.219 4.350 0.000 0.000 0.270 111 T C 1.991 176.697 174.700 0.011 0.000 1.107 111 T CA 1.412 63.510 62.100 -0.004 0.000 1.118 111 T CB -0.666 68.326 68.868 0.208 0.000 0.889 111 T HN 0.388 nan 8.240 nan 0.000 0.506 112 L N -0.264 120.949 121.223 -0.016 0.000 2.145 112 L HA 0.231 4.571 4.340 0.000 0.000 0.201 112 L C 3.182 180.030 176.870 -0.037 0.000 1.075 112 L CA 0.765 55.625 54.840 0.033 0.000 0.773 112 L CB -0.226 41.885 42.059 0.087 0.000 0.936 112 L HN 0.116 nan 8.230 nan 0.000 0.451 113 R N -0.253 120.165 120.500 -0.136 0.000 2.236 113 R HA 0.042 4.382 4.340 0.000 0.000 0.208 113 R C 0.266 176.423 176.300 -0.239 0.000 1.036 113 R CA 0.289 56.289 56.100 -0.167 0.000 1.001 113 R CB -0.098 30.096 30.300 -0.176 0.000 0.896 113 R HN 0.420 nan 8.270 nan 0.000 0.464 114 N N 0.152 118.600 118.700 -0.419 0.000 2.483 114 N HA 0.261 5.001 4.740 0.000 0.000 0.285 114 N C -0.487 175.078 175.510 0.091 0.000 1.210 114 N CA -0.103 52.734 53.050 -0.356 0.000 0.931 114 N CB 1.854 39.703 38.487 -1.063 0.000 1.220 114 N HN -0.218 nan 8.380 nan 0.000 0.542 115 T N 0.044 114.782 114.554 0.307 0.000 2.916 115 T HA 0.452 4.802 4.350 0.000 0.000 0.292 115 T C -0.504 174.442 174.700 0.410 0.000 1.064 115 T CA -0.496 61.814 62.100 0.349 0.000 1.011 115 T CB 1.862 70.828 68.868 0.164 0.000 1.152 115 T HN 0.071 nan 8.240 nan 0.000 0.510 116 V N 1.246 121.245 119.914 0.142 0.000 2.417 116 V HA 0.283 4.403 4.120 0.000 0.000 0.291 116 V C 0.594 176.684 176.094 -0.006 0.000 1.024 116 V CA -1.054 61.221 62.300 -0.042 0.000 0.861 116 V CB 1.363 33.038 31.823 -0.246 0.000 0.985 116 V HN 1.141 nan 8.190 nan 0.000 0.436 117 c N 5.259 123.861 118.600 0.005 0.000 2.531 117 c HA 0.037 4.607 4.570 0.000 0.000 0.401 117 c C 2.261 176.341 174.090 -0.017 0.000 1.473 117 c CA 0.781 57.116 56.329 0.011 0.000 1.472 117 c CB -0.626 41.894 42.510 0.016 0.000 2.429 117 c HN 1.144 nan 8.230 nan 0.000 0.620 118 T N 2.395 116.944 114.554 -0.008 0.000 3.072 118 T HA -0.067 4.283 4.350 0.000 0.000 0.266 118 T C 1.312 176.004 174.700 -0.015 0.000 1.127 118 T CA 1.593 63.684 62.100 -0.016 0.000 1.107 118 T CB -0.056 68.808 68.868 -0.008 0.000 0.910 118 T HN 0.578 nan 8.240 nan 0.000 0.513 119 V N 1.226 121.135 119.914 -0.008 0.000 2.492 119 V HA 0.025 4.145 4.120 0.000 0.000 0.241 119 V C 2.985 179.074 176.094 -0.009 0.000 1.041 119 V CA 1.102 63.398 62.300 -0.006 0.000 1.057 119 V CB -0.200 31.624 31.823 0.001 0.000 0.711 119 V HN 0.873 nan 8.190 nan 0.000 0.468 120 C N -0.013 119.283 119.300 -0.007 0.000 2.906 120 C HA 0.610 5.070 4.460 0.000 0.000 0.274 120 C C 1.993 176.967 174.990 -0.026 0.000 1.257 120 C CA -0.241 58.772 59.018 -0.008 0.000 1.695 120 C CB -0.485 27.259 27.740 0.007 0.000 1.958 120 C HN 0.861 nan 8.230 nan 0.000 0.619 121 G N 1.231 110.003 108.800 -0.047 0.000 2.166 121 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 121 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 121 G C -0.060 174.755 174.900 -0.143 0.000 0.986 121 G CA 1.032 46.076 45.100 -0.093 0.000 0.683 121 G HN 0.653 nan 8.290 nan 0.000 0.527 122 M N -1.378 118.171 119.600 -0.086 0.000 2.654 122 M HA 0.512 4.992 4.480 0.000 0.000 0.310 122 M C 0.078 176.383 176.300 0.008 0.000 1.211 122 M CA -0.954 54.307 55.300 -0.066 0.000 0.947 122 M CB 1.138 33.764 32.600 0.043 0.000 1.647 122 M HN 0.160 nan 8.290 nan 0.000 0.481 123 W N 1.714 123.114 121.300 0.167 0.000 2.397 123 W HA 0.094 4.754 4.660 -0.000 0.000 0.327 123 W C 0.279 176.922 176.519 0.208 0.000 1.421 123 W CA -0.290 57.188 57.345 0.223 0.000 1.288 123 W CB 0.053 29.738 29.460 0.375 0.000 1.312 123 W HN 0.347 nan 8.180 nan 0.000 0.559 124 K N 2.405 123.066 120.400 0.436 0.000 2.419 124 K HA 0.228 4.548 4.320 0.000 0.000 0.282 124 K C 0.913 177.622 176.600 0.181 0.000 1.056 124 K CA 1.526 57.952 56.287 0.232 0.000 1.035 124 K CB 0.145 32.744 32.500 0.164 0.000 0.921 124 K HN 0.658 nan 8.250 nan 0.000 0.472 125 G N 3.267 112.086 108.800 0.033 0.000 2.279 125 G HA2 -0.254 3.706 3.960 0.000 0.000 0.223 125 G HA3 -0.254 3.706 3.960 0.000 0.000 0.223 125 G C -0.394 174.232 174.900 -0.456 0.000 1.015 125 G CA -0.031 44.902 45.100 -0.278 0.000 0.621 125 G HN 0.500 nan 8.290 nan 0.000 0.506 126 Y N 0.379 120.802 120.300 0.205 0.000 2.511 126 Y HA 0.559 5.109 4.550 0.000 0.000 0.356 126 Y C 1.190 177.221 175.900 0.218 0.000 1.002 126 Y CA -0.101 58.127 58.100 0.213 0.000 1.127 126 Y CB 1.018 39.644 38.460 0.276 0.000 1.137 126 Y HN 0.937 nan 8.280 nan 0.000 0.652 127 G N -1.125 107.816 108.800 0.235 0.000 4.020 127 G HA2 -0.233 3.727 3.960 0.000 0.000 0.195 127 G HA3 -0.233 3.727 3.960 0.000 0.000 0.195 127 G C 0.088 175.055 174.900 0.113 0.000 1.819 127 G CA -0.313 44.893 45.100 0.176 0.000 1.109 127 G HN 0.451 nan 8.290 nan 0.000 0.385 128 c N 2.248 120.917 118.600 0.116 0.000 2.624 128 c HA 0.434 5.004 4.570 0.000 0.000 0.396 128 c C 1.812 175.932 174.090 0.050 0.000 1.305 128 c CA 1.784 58.156 56.329 0.072 0.000 1.728 128 c CB -1.017 41.537 42.510 0.074 0.000 2.628 128 c HN 1.943 nan 8.230 nan 0.000 0.622 129 S N 0.000 115.721 115.700 0.035 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.215 58.200 0.025 0.000 1.107 129 S CB 0.000 63.212 63.200 0.020 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517