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 3cxc_1_Q DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.831 174.900 -0.114 0.000 0.946 1 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 2 I N -1.400 119.071 120.570 -0.165 0.000 3.021 2 I HA 0.811 4.981 4.170 0.000 0.000 0.303 2 I C 0.148 176.137 176.117 -0.213 0.000 1.044 2 I CA -0.527 60.633 61.300 -0.235 0.000 1.266 2 I CB 1.556 39.316 38.000 -0.401 0.000 1.447 2 I HN 0.360 nan 8.210 nan 0.000 0.593 3 S N 0.620 116.196 115.700 -0.207 0.000 2.671 3 S HA 0.526 4.996 4.470 0.000 0.000 0.299 3 S C -1.053 173.438 174.600 -0.181 0.000 1.116 3 S CA -0.463 57.657 58.200 -0.132 0.000 0.912 3 S CB 1.137 64.318 63.200 -0.031 0.000 1.130 3 S HN 0.458 nan 8.310 nan 0.000 0.501 4 Y N 1.953 122.230 120.300 -0.038 0.000 2.526 4 Y HA 0.103 4.653 4.550 0.000 0.000 0.330 4 Y C 1.882 177.757 175.900 -0.042 0.000 1.156 4 Y CA -0.039 58.050 58.100 -0.019 0.000 1.419 4 Y CB 0.456 38.910 38.460 -0.009 0.000 1.250 4 Y HN 0.771 nan 8.280 nan 0.000 0.540 5 S N 0.021 115.756 115.700 0.058 0.000 2.548 5 S HA 0.219 4.689 4.470 0.000 0.000 0.215 5 S C 0.138 174.700 174.600 -0.063 0.000 0.976 5 S CA -0.183 58.018 58.200 0.003 0.000 0.908 5 S CB -0.144 63.083 63.200 0.044 0.000 0.781 5 S HN 0.256 nan 8.310 nan 0.000 0.519 6 V N 1.992 121.835 119.914 -0.117 0.000 2.715 6 V HA 0.396 4.516 4.120 0.000 0.000 0.310 6 V C -0.232 175.823 176.094 -0.066 0.000 1.054 6 V CA -1.074 61.123 62.300 -0.171 0.000 0.928 6 V CB 1.908 33.495 31.823 -0.393 0.000 1.007 6 V HN 0.317 nan 8.190 nan 0.000 0.437 7 E N 2.107 122.272 120.200 -0.058 0.000 2.354 7 E HA 0.587 4.937 4.350 0.000 0.000 0.269 7 E C -0.299 176.269 176.600 -0.053 0.000 1.036 7 E CA -0.198 56.176 56.400 -0.043 0.000 0.876 7 E CB 1.397 31.077 29.700 -0.033 0.000 1.009 7 E HN 0.823 nan 8.360 nan 0.000 0.416 8 A N 3.024 125.806 122.820 -0.063 0.000 2.381 8 A HA 0.162 4.482 4.320 0.000 0.000 0.299 8 A C -0.981 176.569 177.584 -0.058 0.000 1.049 8 A CA -0.816 51.180 52.037 -0.069 0.000 0.715 8 A CB 1.280 20.217 19.000 -0.106 0.000 1.222 8 A HN 0.610 nan 8.150 nan 0.000 0.428 9 D N 4.834 125.212 120.400 -0.037 0.000 2.338 9 D HA 0.141 4.781 4.640 0.000 0.000 0.255 9 D C -1.169 175.129 176.300 -0.004 0.000 1.237 9 D CA -1.364 52.626 54.000 -0.016 0.000 0.883 9 D CB 1.299 42.099 40.800 -0.001 0.000 1.087 9 D HN 0.279 nan 8.370 nan 0.000 0.485 10 P HA -0.150 nan 4.420 nan 0.000 0.220 10 P C 0.545 177.913 177.300 0.113 0.000 1.144 10 P CA 0.911 64.031 63.100 0.032 0.000 0.800 10 P CB 0.554 32.263 31.700 0.015 0.000 0.772 11 D N -0.422 120.042 120.400 0.106 0.000 2.249 11 D HA -0.024 4.616 4.640 0.000 0.000 0.205 11 D C 1.253 177.738 176.300 0.308 0.000 0.962 11 D CA 1.505 55.600 54.000 0.158 0.000 0.860 11 D CB -0.003 40.844 40.800 0.078 0.000 0.955 11 D HN 0.339 nan 8.370 nan 0.000 0.505 12 T N -2.159 112.515 114.554 0.200 0.000 3.331 12 T HA 0.292 4.642 4.350 0.000 0.000 0.282 12 T C 0.159 174.790 174.700 -0.114 0.000 1.010 12 T CA -0.462 61.733 62.100 0.159 0.000 0.928 12 T CB 0.678 69.597 68.868 0.084 0.000 1.154 12 T HN -0.280 nan 8.240 nan 0.000 0.516 13 T N 1.615 116.069 114.554 -0.168 0.000 2.993 13 T HA 0.716 5.066 4.350 0.000 0.000 0.312 13 T C -1.368 173.161 174.700 -0.284 0.000 1.115 13 T CA -0.463 61.480 62.100 -0.263 0.000 1.027 13 T CB 1.700 70.494 68.868 -0.122 0.000 1.116 13 T HN 0.516 nan 8.240 nan 0.000 0.464 14 A N 3.482 126.121 122.820 -0.302 0.000 2.342 14 A HA 0.871 5.191 4.320 0.000 0.000 0.323 14 A C -0.475 177.055 177.584 -0.091 0.000 1.125 14 A CA -0.693 51.241 52.037 -0.173 0.000 0.785 14 A CB 1.040 19.926 19.000 -0.189 0.000 1.221 14 A HN 0.735 nan 8.150 nan 0.000 0.463 15 K N 0.048 120.415 120.400 -0.056 0.000 2.352 15 K HA 0.888 5.208 4.320 0.000 0.000 0.240 15 K C -0.771 175.894 176.600 0.109 0.000 1.017 15 K CA -0.626 55.660 56.287 -0.002 0.000 0.851 15 K CB 2.549 34.898 32.500 -0.252 0.000 1.261 15 K HN 1.121 nan 8.250 nan 0.000 0.451 16 A N 1.296 124.265 122.820 0.248 0.000 2.586 16 A HA 0.586 4.906 4.320 0.000 0.000 0.296 16 A C -1.623 176.038 177.584 0.129 0.000 1.040 16 A CA -0.751 51.386 52.037 0.166 0.000 0.701 16 A CB 1.150 20.195 19.000 0.076 0.000 1.277 16 A HN 0.573 nan 8.150 nan 0.000 0.413 17 M N 1.459 121.082 119.600 0.038 0.000 2.575 17 M HA 0.550 5.030 4.480 0.000 0.000 0.284 17 M C -1.486 174.767 176.300 -0.079 0.000 1.253 17 M CA -0.424 54.835 55.300 -0.068 0.000 0.861 17 M CB 2.356 34.871 32.600 -0.143 0.000 1.733 17 M HN 0.590 nan 8.290 nan 0.000 0.462 18 L N 2.167 123.321 121.223 -0.114 0.000 2.341 18 L HA 0.608 4.948 4.340 0.000 0.000 0.278 18 L C -0.555 176.265 176.870 -0.083 0.000 1.005 18 L CA -0.976 53.802 54.840 -0.104 0.000 0.818 18 L CB 1.496 43.463 42.059 -0.153 0.000 1.259 18 L HN 0.549 nan 8.230 nan 0.000 0.418 19 R N 2.254 122.717 120.500 -0.061 0.000 2.514 19 R HA 0.257 4.597 4.340 0.000 0.000 0.301 19 R C -0.161 176.114 176.300 -0.041 0.000 0.962 19 R CA -0.749 55.319 56.100 -0.054 0.000 0.882 19 R CB 1.357 31.629 30.300 -0.046 0.000 1.143 19 R HN 0.609 nan 8.270 nan 0.000 0.452 20 E N 1.521 121.696 120.200 -0.042 0.000 2.162 20 E HA -0.254 4.096 4.350 0.000 0.000 0.209 20 E C -0.404 176.182 176.600 -0.023 0.000 1.328 20 E CA 0.734 57.114 56.400 -0.035 0.000 0.712 20 E CB -0.449 29.232 29.700 -0.033 0.000 1.107 20 E HN 0.138 nan 8.360 nan 0.000 0.347 21 R N 1.101 121.591 120.500 -0.017 0.000 2.389 21 R HA 0.119 4.459 4.340 0.000 0.000 0.295 21 R C 0.413 176.718 176.300 0.007 0.000 1.075 21 R CA 0.129 56.228 56.100 -0.002 0.000 1.005 21 R CB 0.418 30.720 30.300 0.003 0.000 0.987 21 R HN 0.320 nan 8.270 nan 0.000 0.452 22 Q N 4.412 124.217 119.800 0.008 0.000 2.423 22 Q HA 0.317 4.657 4.340 0.000 0.000 0.235 22 Q C 0.142 176.152 176.000 0.016 0.000 1.100 22 Q CA 0.104 55.910 55.803 0.005 0.000 0.908 22 Q CB 0.529 29.268 28.738 0.002 0.000 1.312 22 Q HN 0.494 nan 8.270 nan 0.000 0.497 23 M N -1.690 117.922 119.600 0.019 0.000 2.949 23 M HA 0.422 4.902 4.480 0.000 0.000 0.270 23 M C -0.680 175.614 176.300 -0.009 0.000 1.221 23 M CA -1.097 54.219 55.300 0.026 0.000 0.818 23 M CB 1.548 34.197 32.600 0.081 0.000 1.635 23 M HN 0.133 nan 8.290 nan 0.000 0.492 24 S N 0.506 116.151 115.700 -0.092 0.000 2.544 24 S HA 0.114 4.584 4.470 0.000 0.000 0.290 24 S C 0.271 174.830 174.600 -0.068 0.000 1.276 24 S CA -0.268 57.783 58.200 -0.247 0.000 1.075 24 S CB 0.003 62.687 63.200 -0.860 0.000 0.849 24 S HN 0.637 nan 8.310 nan 0.000 0.494 25 F N 5.419 125.253 119.950 -0.194 0.000 2.293 25 F HA 0.182 4.709 4.527 0.000 0.000 0.297 25 F C 1.800 177.510 175.800 -0.150 0.000 1.089 25 F CA 1.265 59.188 58.000 -0.128 0.000 1.377 25 F CB -0.332 38.590 39.000 -0.130 0.000 1.051 25 F HN 0.673 nan 8.300 nan 0.000 0.511 26 K N -0.717 119.426 120.400 -0.429 0.000 2.148 26 K HA -0.144 4.176 4.320 0.000 0.000 0.204 26 K C 1.948 178.342 176.600 -0.343 0.000 1.050 26 K CA 1.655 57.610 56.287 -0.553 0.000 0.942 26 K CB -0.432 31.666 32.500 -0.671 0.000 0.724 26 K HN 0.489 nan 8.250 nan 0.000 0.446 27 H N -0.377 118.485 119.070 -0.347 0.000 2.363 27 H HA -0.015 4.541 4.556 0.000 0.000 0.301 27 H C 2.208 177.387 175.328 -0.248 0.000 1.074 27 H CA 0.857 56.729 56.048 -0.293 0.000 1.354 27 H CB 0.312 30.023 29.762 -0.085 0.000 1.397 27 H HN 0.109 nan 8.280 nan 0.000 0.516 28 S N 1.022 116.704 115.700 -0.031 0.000 2.356 28 S HA -0.134 4.336 4.470 0.000 0.000 0.223 28 S C 1.879 176.393 174.600 -0.143 0.000 1.032 28 S CA 1.081 59.287 58.200 0.010 0.000 1.005 28 S CB -0.084 63.272 63.200 0.260 0.000 0.867 28 S HN 0.400 nan 8.310 nan 0.000 0.449 29 K N 1.805 122.018 120.400 -0.312 0.000 2.074 29 K HA -0.103 4.217 4.320 0.000 0.000 0.209 29 K C 2.437 178.887 176.600 -0.250 0.000 1.048 29 K CA 1.396 57.491 56.287 -0.320 0.000 0.926 29 K CB -0.431 31.814 32.500 -0.426 0.000 0.713 29 K HN 0.367 nan 8.250 nan 0.000 0.444 30 A N 1.423 124.081 122.820 -0.270 0.000 1.902 30 A HA -0.128 4.192 4.320 0.000 0.000 0.217 30 A C 2.161 179.637 177.584 -0.180 0.000 1.181 30 A CA 1.243 53.145 52.037 -0.225 0.000 0.623 30 A CB -0.520 18.312 19.000 -0.280 0.000 0.818 30 A HN 0.171 nan 8.150 nan 0.000 0.443 31 I N -0.443 119.972 120.570 -0.259 0.000 2.163 31 I HA -0.234 3.936 4.170 0.000 0.000 0.240 31 I C 3.040 178.951 176.117 -0.343 0.000 1.081 31 I CA 0.956 62.039 61.300 -0.361 0.000 1.353 31 I CB -0.493 37.035 38.000 -0.788 0.000 1.054 31 I HN 0.350 nan 8.210 nan 0.000 0.407 32 A N 1.036 123.658 122.820 -0.329 0.000 1.884 32 A HA -0.322 3.998 4.320 0.000 0.000 0.219 32 A C 2.420 179.936 177.584 -0.113 0.000 1.197 32 A CA 2.378 54.365 52.037 -0.084 0.000 0.637 32 A CB -0.922 18.100 19.000 0.037 0.000 0.827 32 A HN 0.393 nan 8.150 nan 0.000 0.450 33 R N -0.451 119.963 120.500 -0.143 0.000 2.112 33 R HA -0.281 4.059 4.340 0.000 0.000 0.242 33 R C 2.177 178.391 176.300 -0.143 0.000 1.137 33 R CA 2.341 58.356 56.100 -0.142 0.000 0.944 33 R CB -0.339 29.859 30.300 -0.170 0.000 0.857 33 R HN 0.582 nan 8.270 nan 0.000 0.435 34 E N 0.840 120.946 120.200 -0.157 0.000 2.031 34 E HA -0.176 4.174 4.350 0.000 0.000 0.193 34 E C 1.904 178.355 176.600 -0.247 0.000 0.994 34 E CA 1.939 58.219 56.400 -0.199 0.000 0.800 34 E CB -0.313 29.279 29.700 -0.180 0.000 0.752 34 E HN 0.649 nan 8.360 nan 0.000 0.447 35 I N -1.349 119.102 120.570 -0.198 0.000 3.176 35 I HA 0.041 4.211 4.170 0.000 0.000 0.275 35 I C 0.902 176.966 176.117 -0.088 0.000 1.298 35 I CA 0.168 61.376 61.300 -0.154 0.000 1.445 35 I CB -0.317 37.660 38.000 -0.039 0.000 1.075 35 I HN -0.124 nan 8.210 nan 0.000 0.482 36 K N 2.136 122.487 120.400 -0.082 0.000 2.412 36 K HA 0.285 4.605 4.320 0.000 0.000 0.281 36 K C 1.138 177.706 176.600 -0.053 0.000 1.027 36 K CA 1.009 57.265 56.287 -0.051 0.000 0.989 36 K CB 0.400 32.869 32.500 -0.052 0.000 0.935 36 K HN 0.481 nan 8.250 nan 0.000 0.475 37 G N 3.152 111.935 108.800 -0.029 0.000 2.258 37 G HA2 -0.257 3.703 3.960 0.000 0.000 0.233 37 G HA3 -0.257 3.703 3.960 0.000 0.000 0.233 37 G C 0.005 174.886 174.900 -0.033 0.000 1.006 37 G CA 0.091 45.173 45.100 -0.029 0.000 0.620 37 G HN 0.604 nan 8.290 nan 0.000 0.511 38 K N 0.410 120.784 120.400 -0.044 0.000 2.118 38 K HA 0.510 4.830 4.320 0.000 0.000 0.240 38 K C 0.127 176.719 176.600 -0.013 0.000 1.035 38 K CA 0.188 56.451 56.287 -0.040 0.000 0.899 38 K CB 0.372 32.834 32.500 -0.063 0.000 1.085 38 K HN 0.073 nan 8.250 nan 0.000 0.498 39 T N 0.419 114.971 114.554 -0.003 0.000 2.875 39 T HA 0.219 4.569 4.350 0.000 0.000 0.284 39 T C 1.183 175.897 174.700 0.023 0.000 0.995 39 T CA -0.100 62.005 62.100 0.009 0.000 1.060 39 T CB 1.440 70.316 68.868 0.012 0.000 0.967 39 T HN 0.622 nan 8.240 nan 0.000 0.476 40 A N 3.709 126.545 122.820 0.026 0.000 1.940 40 A HA -0.124 4.196 4.320 0.000 0.000 0.221 40 A C 2.344 179.958 177.584 0.051 0.000 1.190 40 A CA 2.633 54.694 52.037 0.040 0.000 0.647 40 A CB -1.361 17.659 19.000 0.034 0.000 0.821 40 A HN 0.939 nan 8.150 nan 0.000 0.457 41 G N -0.829 107.997 108.800 0.044 0.000 2.414 41 G HA2 -0.170 3.790 3.960 0.000 0.000 0.215 41 G HA3 -0.170 3.790 3.960 0.000 0.000 0.215 41 G C 1.386 176.320 174.900 0.056 0.000 1.188 41 G CA 0.922 46.051 45.100 0.048 0.000 0.783 41 G HN 0.682 nan 8.290 nan 0.000 0.537 42 E N 0.845 121.074 120.200 0.049 0.000 2.070 42 E HA -0.148 4.202 4.350 0.000 0.000 0.197 42 E C 2.926 179.582 176.600 0.093 0.000 1.004 42 E CA 0.909 57.343 56.400 0.056 0.000 0.805 42 E CB -0.297 29.420 29.700 0.027 0.000 0.744 42 E HN 0.391 nan 8.360 nan 0.000 0.451 43 A N 1.275 124.145 122.820 0.083 0.000 1.873 43 A HA -0.217 4.103 4.320 0.000 0.000 0.218 43 A C 2.608 180.294 177.584 0.169 0.000 1.193 43 A CA 1.869 53.983 52.037 0.127 0.000 0.629 43 A CB -1.016 18.043 19.000 0.098 0.000 0.826 43 A HN 0.140 nan 8.150 nan 0.000 0.447 44 V N 0.674 120.660 119.914 0.119 0.000 2.255 44 V HA -0.299 3.821 4.120 0.000 0.000 0.247 44 V C 2.272 178.422 176.094 0.094 0.000 1.051 44 V CA 2.375 64.736 62.300 0.102 0.000 1.018 44 V CB -0.970 30.898 31.823 0.076 0.000 0.641 44 V HN 0.520 nan 8.190 nan 0.000 0.445 45 D N -1.135 119.321 120.400 0.094 0.000 2.116 45 D HA -0.220 4.420 4.640 0.000 0.000 0.193 45 D C 1.901 178.260 176.300 0.099 0.000 0.998 45 D CA 1.936 55.985 54.000 0.082 0.000 0.836 45 D CB -0.360 40.488 40.800 0.080 0.000 0.951 45 D HN 0.561 nan 8.370 nan 0.000 0.449 46 Y N 1.840 122.151 120.300 0.017 0.000 2.006 46 Y HA -0.225 4.325 4.550 0.000 0.000 0.266 46 Y C 2.378 178.287 175.900 0.015 0.000 1.133 46 Y CA 1.514 59.620 58.100 0.010 0.000 1.098 46 Y CB -0.808 37.652 38.460 -0.001 0.000 0.969 46 Y HN -0.098 nan 8.280 nan 0.000 0.482 47 L N 0.272 121.478 121.223 -0.029 0.000 2.283 47 L HA -0.292 4.048 4.340 0.000 0.000 0.217 47 L C 2.206 179.016 176.870 -0.100 0.000 1.104 47 L CA 1.914 56.688 54.840 -0.111 0.000 0.772 47 L CB -0.681 41.416 42.059 0.063 0.000 0.899 47 L HN 0.501 nan 8.230 nan 0.000 0.439 48 E N -0.118 120.050 120.200 -0.053 0.000 2.122 48 E HA -0.082 4.268 4.350 0.000 0.000 0.190 48 E C 2.348 178.911 176.600 -0.061 0.000 0.977 48 E CA 0.862 57.242 56.400 -0.033 0.000 0.820 48 E CB -0.076 29.624 29.700 -0.001 0.000 0.770 48 E HN 0.484 nan 8.360 nan 0.000 0.462 49 A N 1.251 124.018 122.820 -0.089 0.000 1.972 49 A HA -0.115 4.205 4.320 0.000 0.000 0.219 49 A C 2.454 179.974 177.584 -0.106 0.000 1.169 49 A CA 0.910 52.897 52.037 -0.084 0.000 0.635 49 A CB -0.529 18.427 19.000 -0.074 0.000 0.810 49 A HN 0.076 nan 8.150 nan 0.000 0.446 50 V N 0.365 120.155 119.914 -0.206 0.000 2.223 50 V HA -0.283 3.837 4.120 0.000 0.000 0.244 50 V C 2.405 178.491 176.094 -0.013 0.000 1.045 50 V CA 2.109 64.321 62.300 -0.145 0.000 1.000 50 V CB -0.758 30.879 31.823 -0.310 0.000 0.635 50 V HN 0.593 nan 8.190 nan 0.000 0.445 51 I N 0.124 120.668 120.570 -0.043 0.000 2.185 51 I HA -0.313 3.857 4.170 0.000 0.000 0.246 51 I C 2.599 178.694 176.117 -0.036 0.000 1.088 51 I CA 1.990 63.280 61.300 -0.015 0.000 1.347 51 I CB -0.395 37.599 38.000 -0.010 0.000 1.041 51 I HN 0.374 nan 8.210 nan 0.000 0.415 52 E N 0.936 121.106 120.200 -0.049 0.000 2.150 52 E HA -0.103 4.247 4.350 0.000 0.000 0.193 52 E C 1.493 178.019 176.600 -0.124 0.000 0.985 52 E CA 1.198 57.557 56.400 -0.067 0.000 0.814 52 E CB -0.170 29.499 29.700 -0.052 0.000 0.752 52 E HN 0.488 nan 8.360 nan 0.000 0.466 53 G N -0.049 108.673 108.800 -0.130 0.000 2.134 53 G HA2 -0.200 3.760 3.960 0.000 0.000 0.209 53 G HA3 -0.200 3.760 3.960 0.000 0.000 0.209 53 G C 0.378 175.156 174.900 -0.203 0.000 0.993 53 G CA 0.383 45.262 45.100 -0.368 0.000 0.669 53 G HN 0.347 nan 8.290 nan 0.000 0.519 54 D N -0.636 119.747 120.400 -0.029 0.000 2.379 54 D HA 0.169 4.809 4.640 0.000 0.000 0.208 54 D C 0.855 177.208 176.300 0.087 0.000 1.065 54 D CA 0.672 54.681 54.000 0.016 0.000 0.848 54 D CB 0.708 41.503 40.800 -0.008 0.000 0.949 54 D HN 0.433 nan 8.370 nan 0.000 0.509 55 Q N 1.071 120.939 119.800 0.115 0.000 2.304 55 Q HA 0.338 4.678 4.340 0.000 0.000 0.270 55 Q C -2.819 173.181 176.000 -0.001 0.000 1.035 55 Q CA -1.952 53.876 55.803 0.041 0.000 0.781 55 Q CB 3.262 31.921 28.738 -0.132 0.000 1.261 55 Q HN -0.108 nan 8.270 nan 0.000 0.444 56 P HA 0.265 nan 4.420 nan 0.000 0.296 56 P C -0.910 176.246 177.300 -0.241 0.000 1.301 56 P CA -0.543 62.276 63.100 -0.468 0.000 0.862 56 P CB 1.576 32.998 31.700 -0.463 0.000 1.046 57 V N 5.340 125.065 119.914 -0.315 0.000 2.408 57 V HA 0.178 4.298 4.120 0.000 0.000 0.267 57 V C -2.025 174.044 176.094 -0.040 0.000 1.047 57 V CA -1.774 60.495 62.300 -0.050 0.000 0.937 57 V CB 0.516 32.356 31.823 0.029 0.000 0.999 57 V HN 0.508 nan 8.190 nan 0.000 0.472 58 P HA 0.108 nan 4.420 nan 0.000 0.266 58 P C -0.588 176.835 177.300 0.205 0.000 1.215 58 P CA 0.409 63.550 63.100 0.069 0.000 0.763 58 P CB 0.041 31.736 31.700 -0.008 0.000 0.806 59 F N 3.692 123.606 119.950 -0.060 0.000 2.371 59 F HA 0.243 4.770 4.527 0.000 0.000 0.363 59 F C 1.466 177.170 175.800 -0.160 0.000 1.122 59 F CA -0.443 57.513 58.000 -0.074 0.000 1.129 59 F CB 1.291 40.309 39.000 0.029 0.000 1.173 59 F HN 0.275 nan 8.300 nan 0.000 0.489 60 K N 1.851 122.081 120.400 -0.284 0.000 2.399 60 K HA 0.012 4.332 4.320 0.000 0.000 0.196 60 K C 1.356 177.725 176.600 -0.384 0.000 1.103 60 K CA 0.131 56.001 56.287 -0.696 0.000 0.986 60 K CB 0.577 32.429 32.500 -1.080 0.000 0.952 60 K HN 0.590 nan 8.250 nan 0.000 0.541 61 Q N 0.084 119.670 119.800 -0.357 0.000 2.387 61 Q HA 0.032 4.372 4.340 0.000 0.000 0.208 61 Q C 0.132 175.881 176.000 -0.418 0.000 0.935 61 Q CA 0.317 55.858 55.803 -0.438 0.000 0.891 61 Q CB 0.701 29.030 28.738 -0.683 0.000 1.007 61 Q HN 0.270 nan 8.270 nan 0.000 0.548 62 H N 1.974 120.981 119.070 -0.106 0.000 2.652 62 H HA 0.157 4.713 4.556 0.000 0.000 0.233 62 H C -0.440 174.923 175.328 0.059 0.000 1.762 62 H CA -0.062 55.947 56.048 -0.066 0.000 1.285 62 H CB -0.053 29.603 29.762 -0.177 0.000 1.668 62 H HN 0.424 nan 8.280 nan 0.000 0.550 63 N N -0.305 118.522 118.700 0.211 0.000 2.197 63 N HA -0.065 4.675 4.740 0.000 0.000 0.228 63 N C -0.162 175.484 175.510 0.227 0.000 1.212 63 N CA -0.380 52.851 53.050 0.302 0.000 0.883 63 N CB 0.119 38.833 38.487 0.378 0.000 1.107 63 N HN 0.084 nan 8.380 nan 0.000 0.519 64 S N -0.526 115.279 115.700 0.175 0.000 2.516 64 S HA 0.463 4.933 4.470 0.000 0.000 0.282 64 S C 1.442 176.113 174.600 0.118 0.000 1.286 64 S CA 0.185 58.462 58.200 0.129 0.000 1.066 64 S CB 0.547 63.807 63.200 0.101 0.000 0.884 64 S HN 0.681 nan 8.310 nan 0.000 0.491 65 G N 1.608 110.461 108.800 0.090 0.000 2.205 65 G HA2 -0.273 3.687 3.960 0.000 0.000 0.261 65 G HA3 -0.273 3.687 3.960 0.000 0.000 0.261 65 G C 0.127 175.068 174.900 0.067 0.000 0.980 65 G CA -0.005 45.133 45.100 0.064 0.000 0.632 65 G HN 1.087 nan 8.290 nan 0.000 0.533 66 V N 1.758 121.738 119.914 0.109 0.000 2.572 66 V HA 0.532 4.652 4.120 0.000 0.000 0.291 66 V C 1.516 177.653 176.094 0.072 0.000 1.039 66 V CA 0.291 62.652 62.300 0.101 0.000 1.055 66 V CB 1.119 33.038 31.823 0.159 0.000 0.969 66 V HN 0.727 nan 8.190 nan 0.000 0.482 67 G N 2.921 111.737 108.800 0.027 0.000 2.539 67 G HA2 0.279 4.239 3.960 0.000 0.000 0.258 67 G HA3 0.279 4.239 3.960 0.000 0.000 0.258 67 G C -0.283 174.675 174.900 0.097 0.000 1.202 67 G CA -0.419 44.679 45.100 -0.003 0.000 0.851 67 G HN 0.836 nan 8.290 nan 0.000 0.556 68 H N 0.470 119.509 119.070 -0.051 0.000 2.629 68 H HA 0.242 4.798 4.556 0.000 0.000 0.357 68 H C -0.179 175.116 175.328 -0.054 0.000 1.121 68 H CA -0.313 55.694 56.048 -0.069 0.000 1.406 68 H CB 1.052 30.763 29.762 -0.085 0.000 1.456 68 H HN 0.077 nan 8.280 nan 0.000 0.579 69 K N 1.758 122.187 120.400 0.048 0.000 2.450 69 K HA 0.098 4.418 4.320 0.000 0.000 0.257 69 K C 0.818 177.421 176.600 0.004 0.000 0.953 69 K CA -0.354 55.941 56.287 0.012 0.000 0.844 69 K CB 1.908 34.376 32.500 -0.053 0.000 1.103 69 K HN 0.748 nan 8.250 nan 0.000 0.429 70 S N 2.765 118.477 115.700 0.020 0.000 2.368 70 S HA -0.253 4.217 4.470 0.000 0.000 0.226 70 S C 1.476 176.081 174.600 0.008 0.000 1.044 70 S CA 1.198 59.405 58.200 0.011 0.000 1.062 70 S CB -0.201 63.010 63.200 0.018 0.000 0.931 70 S HN 0.583 nan 8.310 nan 0.000 0.440 71 K N 0.960 121.372 120.400 0.020 0.000 2.211 71 K HA 0.043 4.363 4.320 0.000 0.000 0.204 71 K C 0.317 176.931 176.600 0.022 0.000 1.047 71 K CA 0.672 56.974 56.287 0.025 0.000 0.935 71 K CB -0.595 31.930 32.500 0.042 0.000 0.728 71 K HN 0.269 nan 8.250 nan 0.000 0.452 72 V N 2.628 122.549 119.914 0.013 0.000 2.599 72 V HA -0.070 4.050 4.120 0.000 0.000 0.300 72 V C -0.098 176.016 176.094 0.033 0.000 1.034 72 V CA 0.132 62.452 62.300 0.034 0.000 1.115 72 V CB 0.798 32.654 31.823 0.055 0.000 0.934 72 V HN 0.150 nan 8.190 nan 0.000 0.485 73 D N 2.896 123.324 120.400 0.047 0.000 2.308 73 D HA 0.580 5.220 4.640 0.000 0.000 0.242 73 D C 0.759 177.098 176.300 0.065 0.000 1.059 73 D CA 0.772 54.794 54.000 0.036 0.000 0.830 73 D CB 1.407 42.221 40.800 0.022 0.000 1.161 73 D HN 0.767 nan 8.370 nan 0.000 0.494 74 G N 3.209 112.044 108.800 0.058 0.000 2.205 74 G HA2 -0.254 3.706 3.960 0.000 0.000 0.261 74 G HA3 -0.254 3.706 3.960 0.000 0.000 0.261 74 G C 0.013 175.033 174.900 0.201 0.000 0.980 74 G CA 0.329 45.484 45.100 0.092 0.000 0.632 74 G HN 0.485 nan 8.290 nan 0.000 0.533 75 W N -0.165 121.088 121.300 -0.078 0.000 3.069 75 W HA 0.459 5.119 4.660 0.000 0.000 0.390 75 W C -0.095 176.333 176.519 -0.152 0.000 1.130 75 W CA 0.514 57.798 57.345 -0.101 0.000 1.138 75 W CB 1.008 30.421 29.460 -0.079 0.000 1.497 75 W HN 0.095 nan 8.180 nan 0.000 0.600 76 D N 0.375 120.277 120.400 -0.830 0.000 2.680 76 D HA 0.226 4.866 4.640 0.000 0.000 0.295 76 D C 0.191 176.270 176.300 -0.369 0.000 1.097 76 D CA 0.177 53.752 54.000 -0.709 0.000 0.952 76 D CB -0.409 39.604 40.800 -1.312 0.000 1.491 76 D HN 0.279 nan 8.370 nan 0.000 0.486 77 A N 0.032 122.737 122.820 -0.192 0.000 2.331 77 A HA 0.707 5.027 4.320 0.000 0.000 0.283 77 A C 0.439 178.116 177.584 0.156 0.000 1.142 77 A CA 0.282 52.399 52.037 0.134 0.000 0.812 77 A CB 0.617 19.786 19.000 0.282 0.000 1.074 77 A HN 0.490 nan 8.150 nan 0.000 0.497 78 G N 1.202 109.926 108.800 -0.127 0.000 2.673 78 G HA2 0.609 4.569 3.960 0.000 0.000 0.292 78 G HA3 0.609 4.569 3.960 0.000 0.000 0.292 78 G C -0.953 173.476 174.900 -0.786 0.000 1.450 78 G CA -0.701 44.135 45.100 -0.442 0.000 0.837 78 G HN 0.804 nan 8.290 nan 0.000 0.505 79 R N -1.388 118.365 120.500 -1.245 0.000 2.962 79 R HA 0.497 4.837 4.340 0.000 0.000 0.256 79 R C -1.367 174.305 176.300 -1.046 0.000 1.199 79 R CA -0.896 54.561 56.100 -1.071 0.000 1.012 79 R CB 1.570 31.305 30.300 -0.942 0.000 1.289 79 R HN 0.497 nan 8.270 nan 0.000 0.462 80 Y N 0.355 120.485 120.300 -0.283 0.000 2.837 80 Y HA 0.311 4.861 4.550 0.000 0.000 0.356 80 Y C -2.097 173.718 175.900 -0.141 0.000 1.035 80 Y CA -2.374 55.615 58.100 -0.185 0.000 1.165 80 Y CB 0.624 39.001 38.460 -0.138 0.000 1.147 80 Y HN 0.198 nan 8.280 nan 0.000 0.628 81 P HA 0.008 nan 4.420 nan 0.000 0.262 81 P C 0.627 177.950 177.300 0.037 0.000 1.455 81 P CA 0.233 63.291 63.100 -0.070 0.000 1.217 81 P CB 0.275 31.892 31.700 -0.138 0.000 1.625 82 E N 2.911 123.153 120.200 0.070 0.000 2.072 82 E HA -0.215 4.135 4.350 0.000 0.000 0.190 82 E C 1.673 178.327 176.600 0.090 0.000 0.982 82 E CA 0.806 57.247 56.400 0.067 0.000 0.803 82 E CB -0.252 29.481 29.700 0.055 0.000 0.755 82 E HN 0.198 nan 8.360 nan 0.000 0.453 83 K N 0.844 121.316 120.400 0.119 0.000 2.002 83 K HA -0.129 4.191 4.320 0.000 0.000 0.209 83 K C 2.276 178.970 176.600 0.155 0.000 1.048 83 K CA 1.502 57.863 56.287 0.124 0.000 0.930 83 K CB -0.381 32.195 32.500 0.126 0.000 0.714 83 K HN 0.210 nan 8.250 nan 0.000 0.438 84 A N 0.490 123.430 122.820 0.200 0.000 1.933 84 A HA -0.133 4.187 4.320 0.000 0.000 0.218 84 A C 2.163 179.919 177.584 0.287 0.000 1.175 84 A CA 2.042 54.235 52.037 0.260 0.000 0.628 84 A CB -0.657 18.501 19.000 0.263 0.000 0.814 84 A HN 0.389 nan 8.150 nan 0.000 0.444 85 S N -0.282 115.509 115.700 0.151 0.000 2.383 85 S HA -0.158 4.312 4.470 0.000 0.000 0.229 85 S C 1.915 176.622 174.600 0.177 0.000 1.030 85 S CA 1.651 59.920 58.200 0.115 0.000 1.002 85 S CB -0.204 63.014 63.200 0.029 0.000 0.829 85 S HN 0.651 nan 8.310 nan 0.000 0.467 86 K N 1.181 121.669 120.400 0.146 0.000 2.103 86 K HA 0.093 4.413 4.320 0.000 0.000 0.204 86 K C 2.338 179.018 176.600 0.133 0.000 1.052 86 K CA 1.035 57.393 56.287 0.118 0.000 0.945 86 K CB -0.240 32.311 32.500 0.085 0.000 0.722 86 K HN 0.322 nan 8.250 nan 0.000 0.443 87 A N 0.536 123.455 122.820 0.165 0.000 2.015 87 A HA -0.088 4.232 4.320 0.000 0.000 0.219 87 A C 1.752 179.375 177.584 0.063 0.000 1.163 87 A CA 1.054 53.153 52.037 0.103 0.000 0.646 87 A CB -0.462 18.598 19.000 0.100 0.000 0.806 87 A HN 0.161 nan 8.150 nan 0.000 0.448 88 F N -0.335 119.642 119.950 0.045 0.000 2.293 88 F HA 0.084 4.611 4.527 0.000 0.000 0.297 88 F C 1.967 177.794 175.800 0.044 0.000 1.089 88 F CA 0.764 58.792 58.000 0.045 0.000 1.377 88 F CB -0.140 38.892 39.000 0.053 0.000 1.051 88 F HN 0.090 nan 8.300 nan 0.000 0.511 89 L N -0.583 120.764 121.223 0.205 0.000 2.217 89 L HA -0.179 4.161 4.340 0.000 0.000 0.211 89 L C 1.783 178.698 176.870 0.076 0.000 1.107 89 L CA 0.961 55.877 54.840 0.127 0.000 0.783 89 L CB -0.469 41.651 42.059 0.101 0.000 0.919 89 L HN 0.029 nan 8.230 nan 0.000 0.442 90 D N -0.132 120.301 120.400 0.056 0.000 2.123 90 D HA -0.149 4.491 4.640 0.000 0.000 0.200 90 D C 2.008 178.309 176.300 0.001 0.000 0.976 90 D CA 0.839 54.853 54.000 0.023 0.000 0.831 90 D CB 0.010 40.817 40.800 0.011 0.000 0.974 90 D HN 0.089 nan 8.370 nan 0.000 0.469 91 L N 0.481 121.684 121.223 -0.033 0.000 2.046 91 L HA -0.083 4.257 4.340 0.000 0.000 0.208 91 L C 2.099 178.965 176.870 -0.006 0.000 1.077 91 L CA 1.366 56.166 54.840 -0.066 0.000 0.747 91 L CB -0.483 41.454 42.059 -0.203 0.000 0.896 91 L HN 0.021 nan 8.230 nan 0.000 0.432 92 L N -0.572 120.671 121.223 0.034 0.000 2.027 92 L HA -0.213 4.127 4.340 0.000 0.000 0.206 92 L C 2.585 179.483 176.870 0.046 0.000 1.074 92 L CA 1.742 56.615 54.840 0.056 0.000 0.745 92 L CB -0.639 41.474 42.059 0.090 0.000 0.898 92 L HN 0.428 nan 8.230 nan 0.000 0.433 93 E N 0.198 120.424 120.200 0.043 0.000 2.267 93 E HA -0.268 4.082 4.350 0.000 0.000 0.197 93 E C 1.736 178.355 176.600 0.031 0.000 0.998 93 E CA 1.382 57.804 56.400 0.037 0.000 0.830 93 E CB 0.088 29.809 29.700 0.034 0.000 0.751 93 E HN 0.429 nan 8.360 nan 0.000 0.491 94 N N 0.226 118.942 118.700 0.025 0.000 2.182 94 N HA -0.052 4.688 4.740 0.000 0.000 0.186 94 N C 1.750 177.281 175.510 0.034 0.000 1.036 94 N CA 1.854 54.918 53.050 0.023 0.000 0.850 94 N CB -0.341 38.155 38.487 0.015 0.000 1.010 94 N HN 0.174 nan 8.380 nan 0.000 0.432 95 A N 0.302 123.143 122.820 0.035 0.000 1.903 95 A HA -0.160 4.160 4.320 0.000 0.000 0.219 95 A C 2.371 179.979 177.584 0.040 0.000 1.191 95 A CA 2.059 54.119 52.037 0.038 0.000 0.638 95 A CB -1.210 17.811 19.000 0.035 0.000 0.823 95 A HN 0.222 nan 8.150 nan 0.000 0.451 96 V N -0.337 119.602 119.914 0.042 0.000 2.515 96 V HA -0.144 3.976 4.120 0.000 0.000 0.250 96 V C 2.709 178.844 176.094 0.068 0.000 1.058 96 V CA 1.817 64.148 62.300 0.051 0.000 1.064 96 V CB -1.227 30.625 31.823 0.049 0.000 0.675 96 V HN 0.657 nan 8.190 nan 0.000 0.461 97 G N 0.092 108.929 108.800 0.061 0.000 2.404 97 G HA2 -0.232 3.728 3.960 0.000 0.000 0.215 97 G HA3 -0.232 3.728 3.960 0.000 0.000 0.215 97 G C 1.348 176.307 174.900 0.097 0.000 1.174 97 G CA 0.921 46.061 45.100 0.066 0.000 0.780 97 G HN 0.611 nan 8.290 nan 0.000 0.537 98 N N 1.062 119.815 118.700 0.089 0.000 2.166 98 N HA -0.079 4.661 4.740 0.000 0.000 0.186 98 N C 2.539 178.160 175.510 0.185 0.000 1.019 98 N CA 0.753 53.877 53.050 0.123 0.000 0.856 98 N CB -0.147 38.392 38.487 0.087 0.000 0.993 98 N HN 0.357 nan 8.380 nan 0.000 0.426 99 A N 1.643 124.556 122.820 0.154 0.000 1.902 99 A HA -0.171 4.149 4.320 0.000 0.000 0.217 99 A C 1.753 179.529 177.584 0.319 0.000 1.181 99 A CA 1.484 53.656 52.037 0.224 0.000 0.623 99 A CB -0.231 18.822 19.000 0.087 0.000 0.818 99 A HN 0.151 nan 8.150 nan 0.000 0.443 100 D N -1.379 119.146 120.400 0.207 0.000 2.123 100 D HA -0.127 4.513 4.640 0.000 0.000 0.200 100 D C 1.629 178.020 176.300 0.150 0.000 0.976 100 D CA 1.569 55.668 54.000 0.166 0.000 0.831 100 D CB -0.547 40.327 40.800 0.123 0.000 0.974 100 D HN 0.664 nan 8.370 nan 0.000 0.469 101 H N 0.790 119.905 119.070 0.074 0.000 2.560 101 H HA -0.003 4.553 4.556 0.000 0.000 0.283 101 H C 1.285 176.634 175.328 0.035 0.000 1.028 101 H CA 1.160 57.236 56.048 0.046 0.000 1.221 101 H CB 0.122 29.911 29.762 0.044 0.000 1.363 101 H HN 0.139 nan 8.280 nan 0.000 0.594 102 Q N -1.561 118.270 119.800 0.051 0.000 2.247 102 Q HA 0.206 4.546 4.340 0.000 0.000 0.211 102 Q C 1.111 176.944 176.000 -0.278 0.000 0.861 102 Q CA 0.300 56.067 55.803 -0.059 0.000 0.949 102 Q CB 1.194 30.050 28.738 0.197 0.000 1.115 102 Q HN 0.621 nan 8.270 nan 0.000 0.507 103 G N 0.420 109.119 108.800 -0.169 0.000 2.194 103 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 103 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 103 G C 0.005 174.791 174.900 -0.190 0.000 0.987 103 G CA -0.220 44.747 45.100 -0.221 0.000 0.635 103 G HN 0.239 nan 8.290 nan 0.000 0.520 104 F N 0.741 120.691 119.950 -0.001 0.000 2.284 104 F HA 0.588 5.115 4.527 0.000 0.000 0.297 104 F C 0.892 176.699 175.800 0.012 0.000 1.215 104 F CA -0.175 57.828 58.000 0.005 0.000 1.120 104 F CB 0.376 39.381 39.000 0.009 0.000 1.426 104 F HN -0.056 nan 8.300 nan 0.000 0.514 105 D N -0.003 120.550 120.400 0.256 0.000 2.505 105 D HA 0.236 4.876 4.640 0.000 0.000 0.242 105 D C 1.122 177.489 176.300 0.111 0.000 1.136 105 D CA -0.081 54.002 54.000 0.137 0.000 0.954 105 D CB 0.474 41.333 40.800 0.098 0.000 1.002 105 D HN 0.555 nan 8.370 nan 0.000 0.512 106 G N 2.518 111.384 108.800 0.111 0.000 2.719 106 G HA2 -0.378 3.582 3.960 0.000 0.000 0.219 106 G HA3 -0.378 3.582 3.960 0.000 0.000 0.219 106 G C 1.224 176.150 174.900 0.043 0.000 1.234 106 G CA 0.970 46.110 45.100 0.067 0.000 0.788 106 G HN 0.569 nan 8.290 nan 0.000 0.619 107 E N 0.667 120.895 120.200 0.048 0.000 2.147 107 E HA -0.160 4.190 4.350 0.000 0.000 0.199 107 E C 2.749 179.369 176.600 0.033 0.000 1.005 107 E CA 0.958 57.383 56.400 0.040 0.000 0.810 107 E CB -0.275 29.450 29.700 0.041 0.000 0.736 107 E HN 0.470 nan 8.360 nan 0.000 0.460 108 A N 0.680 123.521 122.820 0.036 0.000 2.206 108 A HA 0.018 4.338 4.320 0.000 0.000 0.211 108 A C 1.148 178.742 177.584 0.018 0.000 1.158 108 A CA 0.170 52.224 52.037 0.029 0.000 0.761 108 A CB -0.255 18.768 19.000 0.037 0.000 0.801 108 A HN 0.105 nan 8.150 nan 0.000 0.473 109 M N 0.808 120.411 119.600 0.006 0.000 2.242 109 M HA 0.135 4.615 4.480 0.000 0.000 0.344 109 M C -0.077 176.213 176.300 -0.017 0.000 1.140 109 M CA 0.170 55.456 55.300 -0.023 0.000 1.160 109 M CB 0.858 33.414 32.600 -0.073 0.000 1.491 109 M HN 0.128 nan 8.290 nan 0.000 0.459 110 T N 3.290 117.831 114.554 -0.022 0.000 2.910 110 T HA 0.355 4.705 4.350 0.000 0.000 0.293 110 T C 0.315 175.010 174.700 -0.009 0.000 1.015 110 T CA -0.398 61.694 62.100 -0.012 0.000 1.094 110 T CB 0.381 69.243 68.868 -0.010 0.000 0.968 110 T HN 0.447 nan 8.240 nan 0.000 0.521 111 I N 3.523 124.095 120.570 0.003 0.000 2.243 111 I HA 0.113 4.283 4.170 0.000 0.000 0.297 111 I C 1.724 177.858 176.117 0.029 0.000 1.161 111 I CA -0.125 61.186 61.300 0.018 0.000 1.298 111 I CB 0.317 38.330 38.000 0.021 0.000 1.475 111 I HN 0.720 nan 8.210 nan 0.000 0.561 112 K N 4.778 125.202 120.400 0.040 0.000 2.057 112 K HA -0.124 4.196 4.320 0.000 0.000 0.207 112 K C 0.665 177.352 176.600 0.145 0.000 1.049 112 K CA 1.361 57.687 56.287 0.066 0.000 0.931 112 K CB 0.263 32.794 32.500 0.051 0.000 0.714 112 K HN 0.554 nan 8.250 nan 0.000 0.440 113 H N -1.245 117.846 119.070 0.035 0.000 2.974 113 H HA 0.372 4.928 4.556 0.000 0.000 0.366 113 H C -2.118 173.258 175.328 0.079 0.000 1.155 113 H CA -0.746 55.336 56.048 0.056 0.000 1.186 113 H CB 2.168 31.973 29.762 0.072 0.000 1.799 113 H HN -0.047 nan 8.280 nan 0.000 0.541 114 V N 3.564 123.166 119.914 -0.520 0.000 2.775 114 V HA 0.694 4.814 4.120 0.000 0.000 0.295 114 V C -1.872 174.008 176.094 -0.357 0.000 1.226 114 V CA 0.237 62.355 62.300 -0.303 0.000 0.934 114 V CB 1.047 32.858 31.823 -0.019 0.000 1.056 114 V HN 1.027 nan 8.190 nan 0.000 0.436 115 A N 5.279 127.956 122.820 -0.238 0.000 2.520 115 A HA 1.024 5.344 4.320 0.000 0.000 0.298 115 A C -0.375 177.222 177.584 0.022 0.000 1.051 115 A CA -0.096 51.871 52.037 -0.117 0.000 0.690 115 A CB 1.938 20.888 19.000 -0.082 0.000 1.281 115 A HN 2.229 nan 8.150 nan 0.000 0.402 116 A N 1.234 124.045 122.820 -0.015 0.000 2.303 116 A HA 0.801 5.121 4.320 0.000 0.000 0.317 116 A C -0.682 176.924 177.584 0.037 0.000 1.149 116 A CA -0.289 51.838 52.037 0.151 0.000 0.822 116 A CB 0.359 19.494 19.000 0.226 0.000 1.131 116 A HN 0.978 nan 8.150 nan 0.000 0.493 117 H N 0.055 119.290 119.070 0.276 0.000 2.856 117 H HA 0.398 4.955 4.556 0.000 0.000 0.355 117 H C -0.661 174.489 175.328 -0.297 0.000 1.079 117 H CA -0.573 55.512 56.048 0.063 0.000 1.240 117 H CB 1.632 31.387 29.762 -0.012 0.000 1.701 117 H HN 0.656 nan 8.280 nan 0.000 0.527 118 K N 2.875 122.816 120.400 -0.764 0.000 2.273 118 K HA 0.198 4.518 4.320 0.000 0.000 0.287 118 K C 0.033 176.418 176.600 -0.358 0.000 1.089 118 K CA -0.151 55.624 56.287 -0.854 0.000 0.909 118 K CB 0.382 32.107 32.500 -1.291 0.000 1.123 118 K HN 0.449 nan 8.250 nan 0.000 0.473 119 V N 2.779 122.562 119.914 -0.218 0.000 3.406 119 V HA 0.189 4.309 4.120 0.000 0.000 0.263 119 V C 0.938 176.961 176.094 -0.119 0.000 1.172 119 V CA 0.805 63.025 62.300 -0.134 0.000 1.140 119 V CB -0.065 31.701 31.823 -0.095 0.000 0.784 119 V HN 0.999 nan 8.190 nan 0.000 0.467 120 G N -0.468 108.250 108.800 -0.137 0.000 2.315 120 G HA2 0.387 4.347 3.960 0.000 0.000 0.294 120 G HA3 0.387 4.347 3.960 0.000 0.000 0.294 120 G C -1.813 173.029 174.900 -0.097 0.000 1.300 120 G CA -0.713 44.325 45.100 -0.102 0.000 0.843 120 G HN 0.107 nan 8.290 nan 0.000 0.527 121 E N -0.171 119.987 120.200 -0.070 0.000 2.272 121 E HA 0.350 4.700 4.350 0.000 0.000 0.269 121 E C -0.842 175.735 176.600 -0.037 0.000 0.877 121 E CA -0.687 55.678 56.400 -0.059 0.000 0.755 121 E CB 2.776 32.442 29.700 -0.057 0.000 1.192 121 E HN 0.509 nan 8.360 nan 0.000 0.422 122 Q N 3.228 123.010 119.800 -0.029 0.000 2.337 122 Q HA 0.096 4.436 4.340 0.000 0.000 0.255 122 Q C -0.710 175.291 176.000 0.002 0.000 0.997 122 Q CA -0.285 55.512 55.803 -0.010 0.000 0.925 122 Q CB 0.657 29.394 28.738 -0.003 0.000 1.212 122 Q HN 0.433 nan 8.270 nan 0.000 0.436 123 Q N 2.221 122.026 119.800 0.009 0.000 2.313 123 Q HA 0.388 4.728 4.340 0.000 0.000 0.266 123 Q C -0.156 175.876 176.000 0.053 0.000 0.989 123 Q CA 0.057 55.874 55.803 0.025 0.000 0.890 123 Q CB 1.219 29.968 28.738 0.018 0.000 1.200 123 Q HN 0.740 nan 8.270 nan 0.000 0.396 124 G N 1.547 110.402 108.800 0.091 0.000 2.605 124 G HA2 0.666 4.626 3.960 0.000 0.000 0.296 124 G HA3 0.666 4.626 3.960 0.000 0.000 0.296 124 G C -1.366 173.635 174.900 0.169 0.000 1.304 124 G CA -0.649 44.538 45.100 0.145 0.000 0.941 124 G HN 0.388 nan 8.290 nan 0.000 0.475 125 R N -0.271 120.313 120.500 0.139 0.000 2.514 125 R HA 0.531 4.871 4.340 0.000 0.000 0.296 125 R C -0.931 175.384 176.300 0.026 0.000 1.012 125 R CA -0.838 55.323 56.100 0.101 0.000 0.897 125 R CB 1.639 31.968 30.300 0.047 0.000 1.184 125 R HN 0.482 nan 8.270 nan 0.000 0.440 126 K N 4.843 125.252 120.400 0.014 0.000 2.265 126 K HA 0.535 4.855 4.320 0.000 0.000 0.267 126 K C -2.589 173.932 176.600 -0.131 0.000 0.994 126 K CA -2.177 53.983 56.287 -0.212 0.000 0.860 126 K CB 1.414 33.638 32.500 -0.459 0.000 1.099 126 K HN 0.259 nan 8.250 nan 0.000 0.448 127 P HA 0.152 nan 4.420 nan 0.000 0.268 127 P C -0.791 176.457 177.300 -0.088 0.000 1.205 127 P CA -0.168 62.878 63.100 -0.090 0.000 0.771 127 P CB 0.683 32.328 31.700 -0.091 0.000 0.858 128 R N 1.335 121.807 120.500 -0.047 0.000 2.950 128 R HA 0.750 5.090 4.340 0.000 0.000 0.253 128 R C -0.339 175.947 176.300 -0.023 0.000 1.168 128 R CA -1.200 54.881 56.100 -0.031 0.000 1.014 128 R CB 0.864 31.162 30.300 -0.004 0.000 1.228 128 R HN 0.453 nan 8.270 nan 0.000 0.487 129 A N 1.009 123.820 122.820 -0.014 0.000 2.386 129 A HA 0.355 4.675 4.320 0.000 0.000 0.246 129 A C 0.492 178.073 177.584 -0.006 0.000 1.089 129 A CA 0.018 52.049 52.037 -0.010 0.000 0.790 129 A CB -0.011 18.986 19.000 -0.005 0.000 1.042 129 A HN 0.789 nan 8.150 nan 0.000 0.497 130 M N -0.807 118.790 119.600 -0.006 0.000 2.921 130 M HA -0.193 4.287 4.480 0.000 0.000 0.206 130 M C 0.998 177.296 176.300 -0.004 0.000 0.574 130 M CA 1.457 56.755 55.300 -0.003 0.000 0.746 130 M CB -2.760 29.840 32.600 0.001 0.000 2.693 130 M HN 2.496 nan 8.290 nan 0.000 0.439 131 G N 0.479 109.275 108.800 -0.007 0.000 2.148 131 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 131 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 131 G C 0.118 175.015 174.900 -0.005 0.000 0.981 131 G CA 0.808 45.904 45.100 -0.007 0.000 0.670 131 G HN 0.839 nan 8.290 nan 0.000 0.528 132 R N 0.119 120.617 120.500 -0.004 0.000 2.668 132 R HA 0.825 5.165 4.340 0.000 0.000 0.279 132 R C -0.113 176.187 176.300 -0.000 0.000 0.976 132 R CA 0.122 56.223 56.100 0.001 0.000 0.978 132 R CB 1.522 31.826 30.300 0.006 0.000 1.133 132 R HN 0.750 nan 8.270 nan 0.000 0.484 133 A N 1.342 124.166 122.820 0.006 0.000 2.384 133 A HA 0.679 4.999 4.320 0.000 0.000 0.312 133 A C -1.049 176.554 177.584 0.032 0.000 1.113 133 A CA -0.519 51.523 52.037 0.008 0.000 0.779 133 A CB 1.737 20.739 19.000 0.003 0.000 1.307 133 A HN 0.914 nan 8.150 nan 0.000 0.436 134 S N -0.415 115.318 115.700 0.055 0.000 2.638 134 S HA 0.804 5.274 4.470 0.000 0.000 0.274 134 S C -0.093 174.591 174.600 0.140 0.000 1.157 134 S CA -0.179 58.074 58.200 0.089 0.000 0.826 134 S CB 1.004 64.265 63.200 0.101 0.000 1.139 134 S HN 2.221 nan 8.310 nan 0.000 0.474 135 A N 1.039 123.938 122.820 0.132 0.000 2.531 135 A HA 0.424 4.744 4.320 0.000 0.000 0.236 135 A C -0.381 177.361 177.584 0.263 0.000 1.062 135 A CA -0.152 51.972 52.037 0.144 0.000 0.760 135 A CB -0.216 18.826 19.000 0.070 0.000 0.995 135 A HN 0.957 nan 8.150 nan 0.000 0.501 136 W N 4.455 125.753 121.300 -0.005 0.000 2.073 136 W HA 0.212 4.872 4.660 0.000 0.000 0.295 136 W C -1.327 175.188 176.519 -0.007 0.000 1.005 136 W CA -0.743 56.600 57.345 -0.004 0.000 1.451 136 W CB 0.827 30.286 29.460 -0.002 0.000 1.515 136 W HN 0.835 nan 8.180 nan 0.000 0.341 137 N N 1.344 119.981 118.700 -0.105 0.000 2.483 137 N HA 0.473 5.213 4.740 0.000 0.000 0.285 137 N C -0.752 174.678 175.510 -0.133 0.000 1.210 137 N CA -0.403 52.601 53.050 -0.077 0.000 0.931 137 N CB 1.863 40.319 38.487 -0.051 0.000 1.220 137 N HN -0.080 nan 8.380 nan 0.000 0.542 138 S N 1.036 116.691 115.700 -0.075 0.000 2.478 138 S HA 0.516 4.986 4.470 0.000 0.000 0.312 138 S C -2.574 171.986 174.600 -0.067 0.000 1.094 138 S CA -1.072 57.084 58.200 -0.074 0.000 1.081 138 S CB 1.973 65.152 63.200 -0.035 0.000 1.007 138 S HN 0.342 nan 8.310 nan 0.000 0.475 139 P HA 0.273 nan 4.420 nan 0.000 0.274 139 P C -0.993 176.273 177.300 -0.056 0.000 1.237 139 P CA -0.470 62.586 63.100 -0.073 0.000 0.793 139 P CB 0.416 32.084 31.700 -0.053 0.000 0.977 140 Q N 0.451 120.205 119.800 -0.076 0.000 2.310 140 Q HA 0.491 4.831 4.340 0.000 0.000 0.270 140 Q C -1.166 174.790 176.000 -0.072 0.000 1.025 140 Q CA -0.834 54.934 55.803 -0.058 0.000 0.772 140 Q CB 1.934 30.637 28.738 -0.059 0.000 1.253 140 Q HN 0.158 nan 8.270 nan 0.000 0.450 141 V N 1.801 121.702 119.914 -0.021 0.000 2.630 141 V HA 0.443 4.563 4.120 0.000 0.000 0.305 141 V C -0.607 175.488 176.094 0.001 0.000 1.046 141 V CA -0.683 61.624 62.300 0.012 0.000 0.934 141 V CB 2.040 33.941 31.823 0.129 0.000 1.003 141 V HN 0.681 nan 8.190 nan 0.000 0.451 142 D N 1.349 121.759 120.400 0.018 0.000 2.481 142 D HA 0.676 5.316 4.640 0.000 0.000 0.244 142 D C -1.259 175.071 176.300 0.049 0.000 1.057 142 D CA -0.030 53.966 54.000 -0.008 0.000 0.848 142 D CB 2.227 43.002 40.800 -0.043 0.000 1.388 142 D HN 0.434 nan 8.370 nan 0.000 0.475 143 V N 2.049 121.942 119.914 -0.034 0.000 2.733 143 V HA 0.465 4.585 4.120 0.000 0.000 0.306 143 V C -1.427 174.612 176.094 -0.092 0.000 1.084 143 V CA -0.681 61.601 62.300 -0.030 0.000 0.905 143 V CB 1.807 33.523 31.823 -0.179 0.000 1.010 143 V HN 0.594 nan 8.190 nan 0.000 0.424 144 E N 6.229 126.406 120.200 -0.038 0.000 2.204 144 E HA 0.722 5.072 4.350 0.000 0.000 0.276 144 E C -1.219 175.403 176.600 0.037 0.000 0.974 144 E CA -0.922 55.434 56.400 -0.074 0.000 0.815 144 E CB 2.593 32.231 29.700 -0.104 0.000 1.119 144 E HN 0.531 nan 8.360 nan 0.000 0.393 145 L N 2.905 124.206 121.223 0.130 0.000 2.455 145 L HA 0.541 4.881 4.340 0.000 0.000 0.264 145 L C -1.856 175.142 176.870 0.214 0.000 0.968 145 L CA -0.688 54.231 54.840 0.132 0.000 0.827 145 L CB 1.836 43.932 42.059 0.061 0.000 1.317 145 L HN 0.752 nan 8.230 nan 0.000 0.407 146 I N 5.847 126.525 120.570 0.179 0.000 2.439 146 I HA 0.389 4.559 4.170 0.000 0.000 0.285 146 I C -0.875 175.266 176.117 0.041 0.000 1.021 146 I CA -0.547 60.824 61.300 0.119 0.000 1.091 146 I CB 1.808 39.899 38.000 0.151 0.000 1.242 146 I HN 0.464 nan 8.210 nan 0.000 0.439 147 L N 6.006 127.212 121.223 -0.028 0.000 2.307 147 L HA 0.522 4.862 4.340 0.000 0.000 0.282 147 L C -0.043 176.738 176.870 -0.148 0.000 1.051 147 L CA -0.236 54.557 54.840 -0.079 0.000 0.804 147 L CB 1.503 43.498 42.059 -0.107 0.000 1.197 147 L HN 0.612 nan 8.230 nan 0.000 0.431 148 E N 2.010 122.136 120.200 -0.124 0.000 2.293 148 E HA 0.268 4.618 4.350 0.000 0.000 0.270 148 E C -1.143 175.386 176.600 -0.118 0.000 0.879 148 E CA -0.735 55.584 56.400 -0.134 0.000 0.756 148 E CB 1.751 31.413 29.700 -0.063 0.000 1.208 148 E HN 0.515 nan 8.360 nan 0.000 0.428 149 E N 3.413 123.543 120.200 -0.116 0.000 2.414 149 E HA 0.105 4.455 4.350 0.000 0.000 0.263 149 E C -2.017 174.582 176.600 -0.002 0.000 1.000 149 E CA -1.262 55.122 56.400 -0.028 0.000 0.914 149 E CB 0.374 30.112 29.700 0.064 0.000 0.948 149 E HN 0.343 nan 8.360 nan 0.000 0.444 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.107 63.100 0.011 0.000 0.800 150 P CB 0.000 31.710 31.700 0.016 0.000 0.726