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 2xlv_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYFK 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.774 175.800 -0.043 0.000 0.967 2 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 2 F CB 0.000 38.953 39.000 -0.078 0.000 1.145 3 A N 2.311 125.213 122.820 0.137 0.000 1.930 3 A HA 0.122 4.443 4.320 0.002 0.000 0.217 3 A C 0.711 178.328 177.584 0.056 0.000 1.175 3 A CA 1.329 53.404 52.037 0.065 0.000 0.627 3 A CB 0.013 19.040 19.000 0.045 0.000 0.815 3 A HN 0.596 nan 8.150 nan 0.000 0.443 4 K N -2.024 118.412 120.400 0.061 0.000 2.444 4 K HA 0.400 4.721 4.320 0.002 0.000 0.252 4 K C -2.369 174.229 176.600 -0.002 0.000 0.993 4 K CA -2.109 54.189 56.287 0.019 0.000 0.847 4 K CB 1.980 34.479 32.500 -0.002 0.000 1.340 4 K HN -0.244 nan 8.250 nan 0.000 0.446 5 P HA -0.189 nan 4.420 nan 0.000 0.217 5 P C 0.317 177.535 177.300 -0.136 0.000 1.148 5 P CA 1.424 64.466 63.100 -0.098 0.000 0.828 5 P CB 0.311 31.942 31.700 -0.115 0.000 0.783 6 E N -0.444 119.697 120.200 -0.099 0.000 2.153 6 E HA -0.165 4.186 4.350 0.002 0.000 0.194 6 E C 1.707 178.235 176.600 -0.120 0.000 0.988 6 E CA 1.126 57.466 56.400 -0.099 0.000 0.811 6 E CB -0.736 28.927 29.700 -0.061 0.000 0.746 6 E HN 0.341 nan 8.360 nan 0.000 0.466 7 D N 0.009 120.349 120.400 -0.100 0.000 2.144 7 D HA -0.105 4.536 4.640 0.002 0.000 0.200 7 D C 1.840 177.882 176.300 -0.430 0.000 0.978 7 D CA 1.286 55.230 54.000 -0.093 0.000 0.833 7 D CB -0.175 40.686 40.800 0.102 0.000 0.961 7 D HN 0.220 nan 8.370 nan 0.000 0.470 8 A N 0.907 123.297 122.820 -0.717 0.000 1.930 8 A HA -0.108 4.213 4.320 0.002 0.000 0.217 8 A C 2.558 179.767 177.584 -0.623 0.000 1.175 8 A CA 0.977 52.286 52.037 -1.212 0.000 0.627 8 A CB -0.678 17.844 19.000 -0.797 0.000 0.815 8 A HN 0.123 nan 8.150 nan 0.000 0.443 9 V N 0.265 119.953 119.914 -0.377 0.000 2.295 9 V HA -0.285 3.836 4.120 0.002 0.000 0.246 9 V C 2.539 178.518 176.094 -0.191 0.000 1.049 9 V CA 2.445 64.592 62.300 -0.255 0.000 1.024 9 V CB -0.681 31.043 31.823 -0.165 0.000 0.648 9 V HN 0.694 nan 8.190 nan 0.000 0.447 10 K N -0.880 119.429 120.400 -0.153 0.000 2.057 10 K HA -0.249 4.072 4.320 0.002 0.000 0.207 10 K C 2.257 178.815 176.600 -0.070 0.000 1.049 10 K CA 1.934 58.170 56.287 -0.084 0.000 0.931 10 K CB -0.386 32.088 32.500 -0.044 0.000 0.714 10 K HN 0.506 nan 8.250 nan 0.000 0.440 11 Y N 2.324 122.488 120.300 -0.226 0.000 2.097 11 Y HA -0.281 4.270 4.550 0.001 0.000 0.282 11 Y C 2.305 178.101 175.900 -0.174 0.000 1.152 11 Y CA 2.375 60.381 58.100 -0.157 0.000 1.136 11 Y CB -0.247 38.121 38.460 -0.153 0.000 0.975 11 Y HN 0.089 nan 8.280 nan 0.000 0.498 12 R N 0.148 120.618 120.500 -0.050 0.000 2.092 12 R HA -0.179 4.162 4.340 0.002 0.000 0.231 12 R C 1.942 178.160 176.300 -0.136 0.000 1.119 12 R CA 1.857 57.871 56.100 -0.143 0.000 0.970 12 R CB -0.943 29.101 30.300 -0.427 0.000 0.864 12 R HN 0.463 nan 8.270 nan 0.000 0.440 13 Q N 0.939 120.674 119.800 -0.110 0.000 2.084 13 Q HA -0.076 4.265 4.340 0.002 0.000 0.202 13 Q C 2.239 178.203 176.000 -0.060 0.000 0.978 13 Q CA 2.044 57.821 55.803 -0.042 0.000 0.844 13 Q CB 0.019 28.744 28.738 -0.023 0.000 0.898 13 Q HN 0.385 nan 8.270 nan 0.000 0.426 14 S N 0.461 116.090 115.700 -0.118 0.000 2.368 14 S HA -0.103 4.368 4.470 0.002 0.000 0.224 14 S C 2.024 176.527 174.600 -0.161 0.000 1.029 14 S CA 0.897 59.020 58.200 -0.130 0.000 0.988 14 S CB -0.185 62.913 63.200 -0.169 0.000 0.838 14 S HN 0.491 nan 8.310 nan 0.000 0.462 15 A N 1.318 123.979 122.820 -0.265 0.000 1.902 15 A HA 0.008 4.329 4.320 0.002 0.000 0.217 15 A C 2.084 179.607 177.584 -0.102 0.000 1.181 15 A CA 1.121 53.018 52.037 -0.233 0.000 0.623 15 A CB -0.670 18.135 19.000 -0.325 0.000 0.818 15 A HN 0.448 nan 8.150 nan 0.000 0.443 16 L N -0.890 120.288 121.223 -0.075 0.000 2.093 16 L HA -0.135 4.206 4.340 0.002 0.000 0.208 16 L C 2.775 179.662 176.870 0.029 0.000 1.085 16 L CA 1.624 56.459 54.840 -0.008 0.000 0.755 16 L CB -0.789 41.295 42.059 0.043 0.000 0.904 16 L HN 0.322 nan 8.230 nan 0.000 0.435 17 T N 0.097 114.662 114.554 0.019 0.000 2.684 17 T HA -0.198 4.153 4.350 0.002 0.000 0.267 17 T C 1.862 176.597 174.700 0.057 0.000 1.036 17 T CA 1.338 63.459 62.100 0.034 0.000 1.148 17 T CB -0.209 68.670 68.868 0.018 0.000 0.863 17 T HN 0.045 nan 8.240 nan 0.000 0.436 18 L N 0.370 121.628 121.223 0.058 0.000 2.093 18 L HA 0.067 4.408 4.340 0.002 0.000 0.208 18 L C 2.440 179.440 176.870 0.218 0.000 1.085 18 L CA 1.531 56.455 54.840 0.139 0.000 0.755 18 L CB -0.654 41.478 42.059 0.121 0.000 0.904 18 L HN 0.304 nan 8.230 nan 0.000 0.435 19 M N -1.656 118.040 119.600 0.160 0.000 2.065 19 M HA -0.248 4.233 4.480 0.002 0.000 0.259 19 M C 2.379 178.823 176.300 0.239 0.000 1.069 19 M CA 1.951 57.378 55.300 0.212 0.000 1.110 19 M CB -0.609 32.090 32.600 0.164 0.000 1.328 19 M HN 0.312 nan 8.290 nan 0.000 0.405 20 A N -0.456 122.460 122.820 0.161 0.000 1.884 20 A HA -0.257 4.064 4.320 0.002 0.000 0.219 20 A C 2.280 179.974 177.584 0.183 0.000 1.197 20 A CA 2.623 54.761 52.037 0.168 0.000 0.637 20 A CB -1.209 17.847 19.000 0.093 0.000 0.827 20 A HN 0.500 nan 8.150 nan 0.000 0.450 21 S N -1.753 114.017 115.700 0.117 0.000 2.368 21 S HA -0.172 4.299 4.470 0.002 0.000 0.224 21 S C 1.995 176.569 174.600 -0.043 0.000 1.029 21 S CA 1.240 59.447 58.200 0.011 0.000 0.988 21 S CB -0.588 62.573 63.200 -0.065 0.000 0.838 21 S HN 0.709 nan 8.310 nan 0.000 0.462 22 H N -0.898 118.258 119.070 0.144 0.000 2.462 22 H HA -0.003 4.553 4.556 0.001 0.000 0.292 22 H C 1.844 177.303 175.328 0.220 0.000 1.049 22 H CA 1.325 57.465 56.048 0.152 0.000 1.334 22 H CB -0.320 29.523 29.762 0.136 0.000 1.404 22 H HN 0.549 nan 8.280 nan 0.000 0.544 23 F N 1.003 121.076 119.950 0.205 0.000 2.094 23 F HA 0.025 4.553 4.527 0.001 0.000 0.291 23 F C 2.607 178.566 175.800 0.266 0.000 1.109 23 F CA 1.474 59.599 58.000 0.209 0.000 1.221 23 F CB -0.615 38.453 39.000 0.113 0.000 1.014 23 F HN 0.021 nan 8.300 nan 0.000 0.473 24 G N 0.758 109.649 108.800 0.151 0.000 2.448 24 G HA2 -0.268 3.693 3.960 0.002 0.000 0.219 24 G HA3 -0.268 3.693 3.960 0.002 0.000 0.219 24 G C 1.617 176.519 174.900 0.002 0.000 1.127 24 G CA 0.711 45.848 45.100 0.062 0.000 0.766 24 G HN 0.518 nan 8.290 nan 0.000 0.552 25 R N -0.272 120.224 120.500 -0.008 0.000 2.285 25 R HA 0.166 4.506 4.340 0.002 0.000 0.213 25 R C 1.903 178.165 176.300 -0.064 0.000 1.068 25 R CA 0.978 57.053 56.100 -0.042 0.000 1.004 25 R CB -0.367 29.893 30.300 -0.067 0.000 0.873 25 R HN 0.351 nan 8.270 nan 0.000 0.467 26 M N 0.638 120.185 119.600 -0.088 0.000 2.556 26 M HA 0.073 4.554 4.480 0.002 0.000 0.245 26 M C 1.134 177.190 176.300 -0.407 0.000 1.128 26 M CA 0.691 55.870 55.300 -0.200 0.000 1.069 26 M CB 0.350 32.845 32.600 -0.175 0.000 1.469 26 M HN 0.114 nan 8.290 nan 0.000 0.494 27 T N 1.549 115.917 114.554 -0.309 0.000 2.699 27 T HA -0.096 4.255 4.350 0.002 0.000 0.268 27 T C -0.847 173.702 174.700 -0.252 0.000 1.036 27 T CA 1.382 63.288 62.100 -0.325 0.000 1.147 27 T CB -1.312 67.514 68.868 -0.071 0.000 0.862 27 T HN 0.250 nan 8.240 nan 0.000 0.446 28 P HA 0.023 nan 4.420 nan 0.000 0.218 28 P C 1.579 178.800 177.300 -0.132 0.000 1.149 28 P CA 0.480 63.511 63.100 -0.116 0.000 0.817 28 P CB -0.185 31.471 31.700 -0.074 0.000 0.785 29 V N 0.239 120.056 119.914 -0.162 0.000 2.323 29 V HA -0.183 3.938 4.120 0.002 0.000 0.244 29 V C 2.613 178.578 176.094 -0.215 0.000 1.041 29 V CA 2.096 64.316 62.300 -0.134 0.000 1.025 29 V CB -1.518 30.258 31.823 -0.078 0.000 0.656 29 V HN 0.037 nan 8.190 nan 0.000 0.451 30 V N -1.080 118.613 119.914 -0.368 0.000 2.407 30 V HA -0.207 3.914 4.120 0.002 0.000 0.248 30 V C 2.105 178.051 176.094 -0.247 0.000 1.055 30 V CA 1.930 63.993 62.300 -0.394 0.000 1.049 30 V CB -0.982 30.434 31.823 -0.677 0.000 0.662 30 V HN 0.498 nan 8.190 nan 0.000 0.455 31 K N 0.925 121.202 120.400 -0.204 0.000 2.504 31 K HA 0.257 4.578 4.320 0.002 0.000 0.195 31 K C 1.598 178.143 176.600 -0.092 0.000 1.036 31 K CA 0.717 56.931 56.287 -0.121 0.000 0.984 31 K CB -0.224 32.220 32.500 -0.093 0.000 0.788 31 K HN 0.820 nan 8.250 nan 0.000 0.488 32 G N 1.554 110.296 108.800 -0.096 0.000 2.162 32 G HA2 -0.347 3.614 3.960 0.002 0.000 0.260 32 G HA3 -0.347 3.614 3.960 0.002 0.000 0.260 32 G C 0.665 175.539 174.900 -0.043 0.000 0.976 32 G CA 0.571 45.634 45.100 -0.061 0.000 0.655 32 G HN 0.417 nan 8.290 nan 0.000 0.533 33 Q N -0.265 119.505 119.800 -0.050 0.000 2.369 33 Q HA 0.472 4.813 4.340 0.002 0.000 0.206 33 Q C 1.405 177.387 176.000 -0.030 0.000 0.963 33 Q CA 1.110 56.891 55.803 -0.037 0.000 0.894 33 Q CB 0.216 28.930 28.738 -0.040 0.000 0.965 33 Q HN 0.952 nan 8.270 nan 0.000 0.475 34 A N 1.303 124.103 122.820 -0.033 0.000 2.413 34 A HA 0.608 4.929 4.320 0.002 0.000 0.307 34 A C -2.553 175.031 177.584 -0.001 0.000 1.087 34 A CA -1.791 50.234 52.037 -0.020 0.000 0.750 34 A CB 0.808 19.792 19.000 -0.027 0.000 1.296 34 A HN -0.119 nan 8.150 nan 0.000 0.423 35 P HA 0.153 nan 4.420 nan 0.000 0.272 35 P C -1.330 176.019 177.300 0.081 0.000 1.230 35 P CA 0.106 63.226 63.100 0.033 0.000 0.788 35 P CB 0.295 32.000 31.700 0.008 0.000 0.949 36 Y N 1.377 121.651 120.300 -0.042 0.000 2.385 36 Y HA 0.361 4.912 4.550 0.001 0.000 0.341 36 Y C -0.680 175.202 175.900 -0.029 0.000 0.965 36 Y CA -1.182 56.893 58.100 -0.042 0.000 1.180 36 Y CB 0.305 38.737 38.460 -0.045 0.000 1.139 36 Y HN 0.287 nan 8.280 nan 0.000 0.502 37 D N 4.619 124.787 120.400 -0.387 0.000 2.441 37 D HA 0.491 5.132 4.640 0.002 0.000 0.231 37 D C 0.659 176.597 176.300 -0.603 0.000 1.073 37 D CA 0.106 53.846 54.000 -0.434 0.000 0.850 37 D CB 1.460 42.146 40.800 -0.191 0.000 1.062 37 D HN 0.682 nan 8.370 nan 0.000 0.524 38 A N 3.743 126.084 122.820 -0.799 0.000 1.908 38 A HA -0.093 4.228 4.320 0.002 0.000 0.218 38 A C 2.158 179.626 177.584 -0.194 0.000 1.181 38 A CA 1.893 53.595 52.037 -0.559 0.000 0.627 38 A CB -0.781 18.026 19.000 -0.322 0.000 0.818 38 A HN 0.665 nan 8.150 nan 0.000 0.445 39 A N -0.904 121.823 122.820 -0.154 0.000 1.902 39 A HA -0.211 4.110 4.320 0.002 0.000 0.217 39 A C 2.213 179.771 177.584 -0.043 0.000 1.181 39 A CA 1.801 53.795 52.037 -0.071 0.000 0.623 39 A CB -0.621 18.342 19.000 -0.061 0.000 0.818 39 A HN 0.682 nan 8.150 nan 0.000 0.443 40 Q N -0.520 119.244 119.800 -0.061 0.000 2.061 40 Q HA -0.187 4.154 4.340 0.002 0.000 0.204 40 Q C 1.903 177.915 176.000 0.019 0.000 0.984 40 Q CA 1.908 57.699 55.803 -0.020 0.000 0.846 40 Q CB -0.200 28.520 28.738 -0.031 0.000 0.902 40 Q HN 0.556 nan 8.270 nan 0.000 0.421 41 I N 1.111 121.698 120.570 0.027 0.000 2.315 41 I HA -0.235 3.936 4.170 0.002 0.000 0.248 41 I C 2.407 178.581 176.117 0.094 0.000 1.117 41 I CA 1.392 62.751 61.300 0.099 0.000 1.404 41 I CB -1.107 37.022 38.000 0.216 0.000 1.071 41 I HN 0.337 nan 8.210 nan 0.000 0.419 42 K N 1.353 121.793 120.400 0.067 0.000 2.032 42 K HA -0.196 4.125 4.320 0.002 0.000 0.209 42 K C 2.194 178.825 176.600 0.051 0.000 1.048 42 K CA 1.837 58.159 56.287 0.059 0.000 0.927 42 K CB -0.004 32.518 32.500 0.036 0.000 0.712 42 K HN 0.237 nan 8.250 nan 0.000 0.441 43 A N 1.146 123.990 122.820 0.041 0.000 1.902 43 A HA -0.208 4.112 4.320 0.002 0.000 0.217 43 A C 1.887 179.505 177.584 0.056 0.000 1.181 43 A CA 1.974 54.034 52.037 0.038 0.000 0.623 43 A CB -0.834 18.184 19.000 0.030 0.000 0.818 43 A HN 0.557 nan 8.150 nan 0.000 0.443 44 N N -0.206 118.545 118.700 0.085 0.000 2.188 44 N HA -0.113 4.628 4.740 0.002 0.000 0.184 44 N C 1.356 176.944 175.510 0.129 0.000 1.018 44 N CA 1.636 54.767 53.050 0.136 0.000 0.858 44 N CB -0.222 38.366 38.487 0.168 0.000 0.989 44 N HN 0.145 nan 8.380 nan 0.000 0.426 45 V N 0.563 120.546 119.914 0.115 0.000 2.515 45 V HA -0.126 3.995 4.120 0.002 0.000 0.250 45 V C 1.948 178.086 176.094 0.073 0.000 1.058 45 V CA 1.501 63.870 62.300 0.115 0.000 1.064 45 V CB -0.552 31.343 31.823 0.119 0.000 0.675 45 V HN 0.361 nan 8.190 nan 0.000 0.461 46 E N -0.003 120.227 120.200 0.050 0.000 2.077 46 E HA -0.177 4.174 4.350 0.002 0.000 0.193 46 E C 2.258 178.860 176.600 0.003 0.000 0.989 46 E CA 1.508 57.923 56.400 0.026 0.000 0.800 46 E CB -0.215 29.498 29.700 0.020 0.000 0.746 46 E HN 0.438 nan 8.360 nan 0.000 0.452 47 V N 1.264 121.162 119.914 -0.026 0.000 2.295 47 V HA -0.248 3.873 4.120 0.002 0.000 0.246 47 V C 2.279 178.310 176.094 -0.105 0.000 1.049 47 V CA 1.479 63.706 62.300 -0.122 0.000 1.024 47 V CB -0.405 31.252 31.823 -0.278 0.000 0.648 47 V HN 0.255 nan 8.190 nan 0.000 0.447 48 L N 0.485 121.700 121.223 -0.012 0.000 2.083 48 L HA -0.173 4.168 4.340 0.002 0.000 0.209 48 L C 2.405 179.323 176.870 0.080 0.000 1.083 48 L CA 2.152 57.043 54.840 0.085 0.000 0.752 48 L CB -0.811 41.366 42.059 0.197 0.000 0.899 48 L HN 0.308 nan 8.230 nan 0.000 0.433 49 K N -1.456 118.975 120.400 0.051 0.000 2.057 49 K HA -0.153 4.168 4.320 0.002 0.000 0.206 49 K C 1.832 178.461 176.600 0.049 0.000 1.050 49 K CA 1.801 58.112 56.287 0.040 0.000 0.935 49 K CB -0.178 32.337 32.500 0.024 0.000 0.715 49 K HN 0.378 nan 8.250 nan 0.000 0.439 50 T N 2.084 116.656 114.554 0.030 0.000 2.708 50 T HA -0.108 4.243 4.350 0.002 0.000 0.266 50 T C 1.829 176.558 174.700 0.049 0.000 1.037 50 T CA 1.414 63.534 62.100 0.033 0.000 1.146 50 T CB -0.139 68.733 68.868 0.006 0.000 0.865 50 T HN 0.169 nan 8.240 nan 0.000 0.435 51 L N 0.794 122.038 121.223 0.035 0.000 2.083 51 L HA -0.058 4.283 4.340 0.002 0.000 0.209 51 L C 2.708 179.638 176.870 0.100 0.000 1.083 51 L CA 0.895 55.761 54.840 0.042 0.000 0.752 51 L CB -0.520 41.557 42.059 0.030 0.000 0.899 51 L HN 0.196 nan 8.230 nan 0.000 0.433 52 S N -0.310 115.498 115.700 0.179 0.000 2.507 52 S HA -0.023 4.448 4.470 0.002 0.000 0.235 52 S C 1.928 176.791 174.600 0.438 0.000 0.988 52 S CA 0.880 59.298 58.200 0.363 0.000 0.944 52 S CB -0.045 63.338 63.200 0.306 0.000 0.762 52 S HN 0.477 nan 8.310 nan 0.000 0.526 53 A N 0.533 123.508 122.820 0.259 0.000 2.178 53 A HA 0.309 4.630 4.320 0.002 0.000 0.211 53 A C 1.796 179.468 177.584 0.147 0.000 1.157 53 A CA 0.277 52.483 52.037 0.281 0.000 0.780 53 A CB -0.209 18.901 19.000 0.184 0.000 0.828 53 A HN 0.451 nan 8.150 nan 0.000 0.476 54 L N -0.709 120.524 121.223 0.016 0.000 2.162 54 L HA 0.002 4.343 4.340 0.002 0.000 0.205 54 L C -0.691 176.117 176.870 -0.103 0.000 1.086 54 L CA 0.624 55.479 54.840 0.025 0.000 0.778 54 L CB -1.286 40.824 42.059 0.086 0.000 0.928 54 L HN 0.167 nan 8.230 nan 0.000 0.446 55 P HA -0.162 nan 4.420 nan 0.000 0.218 55 P C 0.968 178.123 177.300 -0.243 0.000 1.149 55 P CA 1.424 64.198 63.100 -0.543 0.000 0.817 55 P CB -0.072 30.960 31.700 -1.112 0.000 0.785 56 W N 0.049 121.593 121.300 0.408 0.000 2.402 56 W HA 0.064 4.725 4.660 0.003 0.000 0.286 56 W C 2.368 179.130 176.519 0.405 0.000 1.221 56 W CA 0.453 58.059 57.345 0.434 0.000 1.257 56 W CB -1.314 28.279 29.460 0.222 0.000 1.120 56 W HN -0.147 nan 8.180 nan 0.000 0.551 57 A N 0.769 123.798 122.820 0.348 0.000 2.172 57 A HA 0.188 4.509 4.320 0.002 0.000 0.216 57 A C 1.923 179.655 177.584 0.246 0.000 1.154 57 A CA 1.434 53.626 52.037 0.259 0.000 0.701 57 A CB -0.765 18.328 19.000 0.155 0.000 0.789 57 A HN 0.193 nan 8.150 nan 0.000 0.465 58 A N -1.712 121.224 122.820 0.194 0.000 2.379 58 A HA 0.508 4.828 4.320 0.002 0.000 0.236 58 A C 0.351 177.843 177.584 -0.153 0.000 1.272 58 A CA -0.202 51.826 52.037 -0.015 0.000 0.886 58 A CB -0.433 18.458 19.000 -0.182 0.000 0.962 58 A HN 0.364 nan 8.150 nan 0.000 0.504 59 F N 0.295 120.353 119.950 0.180 0.000 2.983 59 F HA 0.372 4.900 4.527 0.002 0.000 0.307 59 F C 1.412 177.401 175.800 0.314 0.000 1.218 59 F CA -0.539 57.605 58.000 0.239 0.000 1.323 59 F CB 0.355 39.367 39.000 0.020 0.000 0.989 59 F HN 0.212 nan 8.300 nan 0.000 0.509 60 G N 0.700 109.717 108.800 0.362 0.000 2.599 60 G HA2 0.332 4.293 3.960 0.002 0.000 0.264 60 G HA3 0.332 4.293 3.960 0.002 0.000 0.264 60 G C -2.614 172.448 174.900 0.269 0.000 1.200 60 G CA -1.467 43.806 45.100 0.289 0.000 0.896 60 G HN -0.082 nan 8.290 nan 0.000 0.536 61 P HA 0.148 nan 4.420 nan 0.000 0.261 61 P C 0.803 178.120 177.300 0.028 0.000 1.183 61 P CA 1.658 64.831 63.100 0.121 0.000 0.761 61 P CB 0.728 32.480 31.700 0.086 0.000 0.785 62 G N 2.370 111.117 108.800 -0.088 0.000 2.137 62 G HA2 -0.223 3.738 3.960 0.002 0.000 0.237 62 G HA3 -0.223 3.738 3.960 0.002 0.000 0.237 62 G C 0.434 175.204 174.900 -0.217 0.000 1.002 62 G CA 0.359 45.361 45.100 -0.165 0.000 0.702 62 G HN 0.700 nan 8.290 nan 0.000 0.515 63 T N -2.114 112.278 114.554 -0.270 0.000 3.248 63 T HA 0.535 4.886 4.350 0.002 0.000 0.271 63 T C 0.386 174.841 174.700 -0.407 0.000 1.005 63 T CA 0.154 62.121 62.100 -0.223 0.000 0.902 63 T CB 0.719 69.556 68.868 -0.053 0.000 1.102 63 T HN 0.292 nan 8.240 nan 0.000 0.548 64 E N 1.199 120.915 120.200 -0.805 0.000 2.481 64 E HA 0.520 4.871 4.350 0.002 0.000 0.263 64 E C 0.863 177.245 176.600 -0.363 0.000 0.992 64 E CA 1.467 57.336 56.400 -0.884 0.000 0.938 64 E CB 0.205 29.459 29.700 -0.743 0.000 0.933 64 E HN 0.769 nan 8.360 nan 0.000 0.453 65 G N 0.332 109.011 108.800 -0.202 0.000 2.362 65 G HA2 0.460 4.421 3.960 0.002 0.000 0.288 65 G HA3 0.460 4.421 3.960 0.002 0.000 0.288 65 G C 0.213 175.094 174.900 -0.033 0.000 1.305 65 G CA -0.085 44.952 45.100 -0.105 0.000 0.910 65 G HN 0.997 nan 8.290 nan 0.000 0.518 66 G N -0.335 108.434 108.800 -0.051 0.000 2.574 66 G HA2 -0.169 3.792 3.960 0.002 0.000 0.282 66 G HA3 -0.169 3.792 3.960 0.002 0.000 0.282 66 G C 0.391 175.247 174.900 -0.072 0.000 1.257 66 G CA 0.927 45.999 45.100 -0.047 0.000 0.956 66 G HN 1.286 nan 8.290 nan 0.000 0.560 67 D N 1.665 121.985 120.400 -0.133 0.000 2.358 67 D HA 0.442 5.083 4.640 0.002 0.000 0.224 67 D C 1.203 177.315 176.300 -0.313 0.000 1.123 67 D CA 0.787 54.561 54.000 -0.375 0.000 0.833 67 D CB 0.058 40.349 40.800 -0.849 0.000 0.946 67 D HN 0.805 nan 8.370 nan 0.000 0.505 68 A N 0.908 123.734 122.820 0.010 0.000 2.340 68 A HA 0.392 4.713 4.320 0.002 0.000 0.268 68 A C 0.551 178.267 177.584 0.220 0.000 1.100 68 A CA -0.367 51.794 52.037 0.206 0.000 0.803 68 A CB 0.775 20.104 19.000 0.549 0.000 1.043 68 A HN 0.012 nan 8.150 nan 0.000 0.488 69 R N 2.133 122.744 120.500 0.184 0.000 2.459 69 R HA 0.286 4.627 4.340 0.002 0.000 0.281 69 R C -1.890 174.655 176.300 0.409 0.000 1.050 69 R CA -1.698 54.535 56.100 0.221 0.000 1.055 69 R CB 0.636 31.035 30.300 0.165 0.000 1.045 69 R HN 0.445 nan 8.270 nan 0.000 0.495 70 P HA -0.156 nan 4.420 nan 0.000 0.219 70 P C 0.187 177.742 177.300 0.425 0.000 1.146 70 P CA 1.185 64.608 63.100 0.539 0.000 0.808 70 P CB 0.305 32.133 31.700 0.213 0.000 0.779 71 E N -0.685 119.650 120.200 0.224 0.000 2.265 71 E HA -0.106 4.245 4.350 0.002 0.000 0.196 71 E C 1.807 178.351 176.600 -0.094 0.000 0.996 71 E CA 0.517 57.007 56.400 0.149 0.000 0.832 71 E CB -1.017 28.819 29.700 0.227 0.000 0.756 71 E HN 0.290 nan 8.360 nan 0.000 0.491 72 I N -0.424 119.816 120.570 -0.550 0.000 2.399 72 I HA -0.275 3.896 4.170 0.002 0.000 0.254 72 I C 1.432 176.958 176.117 -0.985 0.000 1.146 72 I CA 1.019 61.461 61.300 -1.430 0.000 1.412 72 I CB -0.138 36.346 38.000 -2.527 0.000 1.076 72 I HN 0.295 nan 8.210 nan 0.000 0.432 73 W N -0.580 120.594 121.300 -0.210 0.000 2.952 73 W HA 0.107 4.768 4.660 0.001 0.000 0.251 73 W C 2.838 179.329 176.519 -0.047 0.000 1.144 73 W CA 0.869 58.150 57.345 -0.106 0.000 1.551 73 W CB -0.893 28.519 29.460 -0.079 0.000 0.978 73 W HN 0.146 nan 8.180 nan 0.000 0.648 74 S N -0.453 115.362 115.700 0.192 0.000 2.425 74 S HA -0.043 4.428 4.470 0.002 0.000 0.225 74 S C 0.416 175.067 174.600 0.085 0.000 1.024 74 S CA 0.871 59.145 58.200 0.124 0.000 0.951 74 S CB -0.357 62.913 63.200 0.116 0.000 0.796 74 S HN -0.087 nan 8.310 nan 0.000 0.498 75 D N 1.753 122.202 120.400 0.081 0.000 3.123 75 D HA 0.611 5.252 4.640 0.002 0.000 0.305 75 D C 1.228 177.539 176.300 0.018 0.000 1.373 75 D CA 0.177 54.228 54.000 0.085 0.000 0.889 75 D CB 0.672 41.575 40.800 0.171 0.000 1.070 75 D HN 0.360 nan 8.370 nan 0.000 0.494 76 A N 1.219 124.016 122.820 -0.038 0.000 1.896 76 A HA -0.260 4.061 4.320 0.002 0.000 0.220 76 A C 2.282 179.863 177.584 -0.006 0.000 1.206 76 A CA 2.381 54.378 52.037 -0.067 0.000 0.647 76 A CB -0.532 18.451 19.000 -0.027 0.000 0.828 76 A HN 0.410 nan 8.150 nan 0.000 0.455 77 A N -1.062 121.764 122.820 0.011 0.000 1.908 77 A HA -0.123 4.198 4.320 0.002 0.000 0.218 77 A C 2.423 180.011 177.584 0.007 0.000 1.181 77 A CA 2.243 54.283 52.037 0.006 0.000 0.627 77 A CB -1.012 17.995 19.000 0.011 0.000 0.818 77 A HN 0.498 nan 8.150 nan 0.000 0.445 78 S N -1.795 113.936 115.700 0.052 0.000 2.442 78 S HA -0.089 4.381 4.470 0.002 0.000 0.236 78 S C 1.502 176.153 174.600 0.084 0.000 1.007 78 S CA 1.359 59.620 58.200 0.101 0.000 0.965 78 S CB -0.401 62.914 63.200 0.193 0.000 0.773 78 S HN 0.617 nan 8.310 nan 0.000 0.504 79 F N 1.819 121.632 119.950 -0.228 0.000 2.262 79 F HA 0.198 4.726 4.527 0.001 0.000 0.292 79 F C 2.116 177.690 175.800 -0.377 0.000 1.081 79 F CA 1.003 58.699 58.000 -0.507 0.000 1.355 79 F CB -0.199 38.301 39.000 -0.834 0.000 1.069 79 F HN -0.039 nan 8.300 nan 0.000 0.506 80 K N 0.178 120.453 120.400 -0.209 0.000 2.057 80 K HA -0.223 4.098 4.320 0.002 0.000 0.207 80 K C 2.057 178.488 176.600 -0.283 0.000 1.049 80 K CA 1.738 57.877 56.287 -0.246 0.000 0.931 80 K CB -0.192 32.254 32.500 -0.091 0.000 0.714 80 K HN 0.370 nan 8.250 nan 0.000 0.440 81 Q N 0.340 120.022 119.800 -0.196 0.000 2.029 81 Q HA -0.219 4.122 4.340 0.002 0.000 0.209 81 Q C 2.099 177.957 176.000 -0.236 0.000 0.999 81 Q CA 1.864 57.568 55.803 -0.164 0.000 0.857 81 Q CB -0.047 28.633 28.738 -0.096 0.000 0.926 81 Q HN 0.184 nan 8.270 nan 0.000 0.415 82 K N 0.509 120.722 120.400 -0.312 0.000 2.097 82 K HA -0.183 4.138 4.320 0.002 0.000 0.205 82 K C 2.068 178.360 176.600 -0.515 0.000 1.050 82 K CA 1.266 57.343 56.287 -0.350 0.000 0.938 82 K CB -0.248 32.062 32.500 -0.317 0.000 0.718 82 K HN 0.396 nan 8.250 nan 0.000 0.442 83 Q N 0.842 120.140 119.800 -0.837 0.000 2.079 83 Q HA -0.162 4.179 4.340 0.002 0.000 0.200 83 Q C 1.843 177.531 176.000 -0.521 0.000 0.974 83 Q CA 1.195 56.386 55.803 -1.021 0.000 0.840 83 Q CB 0.110 27.928 28.738 -1.533 0.000 0.898 83 Q HN 0.206 nan 8.270 nan 0.000 0.430 84 Q N 0.010 119.584 119.800 -0.376 0.000 2.167 84 Q HA -0.058 4.283 4.340 0.002 0.000 0.202 84 Q C 2.050 177.951 176.000 -0.165 0.000 0.970 84 Q CA 1.299 56.973 55.803 -0.215 0.000 0.855 84 Q CB -0.199 28.443 28.738 -0.160 0.000 0.911 84 Q HN 0.526 nan 8.270 nan 0.000 0.438 85 A N 0.599 123.324 122.820 -0.158 0.000 1.898 85 A HA -0.173 4.148 4.320 0.002 0.000 0.216 85 A C 1.911 179.440 177.584 -0.092 0.000 1.181 85 A CA 1.145 53.116 52.037 -0.110 0.000 0.620 85 A CB -0.794 18.149 19.000 -0.095 0.000 0.819 85 A HN 0.369 nan 8.150 nan 0.000 0.442 86 F N 0.969 120.778 119.950 -0.235 0.000 2.069 86 F HA -0.236 4.292 4.527 0.001 0.000 0.298 86 F C 2.411 178.131 175.800 -0.134 0.000 1.113 86 F CA 2.381 60.259 58.000 -0.204 0.000 1.214 86 F CB -0.571 38.265 39.000 -0.272 0.000 0.978 86 F HN 0.327 nan 8.300 nan 0.000 0.474 87 Q N -0.257 119.307 119.800 -0.394 0.000 2.167 87 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 87 Q C 1.768 177.605 176.000 -0.272 0.000 0.970 87 Q CA 1.358 56.919 55.803 -0.402 0.000 0.855 87 Q CB -0.307 28.347 28.738 -0.140 0.000 0.911 87 Q HN 0.441 nan 8.270 nan 0.000 0.438 88 D N 0.632 120.915 120.400 -0.194 0.000 2.144 88 D HA -0.125 4.516 4.640 0.002 0.000 0.199 88 D C 1.518 177.732 176.300 -0.144 0.000 0.984 88 D CA 0.821 54.740 54.000 -0.135 0.000 0.834 88 D CB -0.210 40.531 40.800 -0.098 0.000 0.955 88 D HN 0.165 nan 8.370 nan 0.000 0.465 89 N N 0.524 119.114 118.700 -0.183 0.000 2.244 89 N HA -0.087 4.654 4.740 0.002 0.000 0.183 89 N C 1.815 177.212 175.510 -0.188 0.000 1.016 89 N CA 0.266 53.222 53.050 -0.158 0.000 0.866 89 N CB -0.038 38.367 38.487 -0.136 0.000 0.980 89 N HN 0.208 nan 8.380 nan 0.000 0.430 90 I N 0.727 121.101 120.570 -0.328 0.000 2.286 90 I HA -0.176 3.995 4.170 0.002 0.000 0.248 90 I C 2.148 178.195 176.117 -0.116 0.000 1.115 90 I CA 0.716 61.863 61.300 -0.254 0.000 1.392 90 I CB -1.030 36.740 38.000 -0.382 0.000 1.065 90 I HN -0.098 nan 8.210 nan 0.000 0.418 91 V N 1.172 121.020 119.914 -0.110 0.000 2.332 91 V HA -0.314 3.807 4.120 0.002 0.000 0.248 91 V C 2.621 178.696 176.094 -0.032 0.000 1.055 91 V CA 2.091 64.357 62.300 -0.056 0.000 1.038 91 V CB -0.801 30.990 31.823 -0.053 0.000 0.651 91 V HN 0.422 nan 8.190 nan 0.000 0.450 92 K N -0.365 120.013 120.400 -0.038 0.000 2.097 92 K HA -0.191 4.130 4.320 0.002 0.000 0.206 92 K C 2.116 178.724 176.600 0.013 0.000 1.049 92 K CA 1.452 57.731 56.287 -0.012 0.000 0.933 92 K CB -0.191 32.300 32.500 -0.016 0.000 0.717 92 K HN 0.344 nan 8.250 nan 0.000 0.442 93 L N 0.854 122.089 121.223 0.019 0.000 2.056 93 L HA -0.106 4.235 4.340 0.002 0.000 0.207 93 L C 1.977 178.886 176.870 0.064 0.000 1.078 93 L CA 1.701 56.581 54.840 0.066 0.000 0.749 93 L CB -0.528 41.591 42.059 0.099 0.000 0.901 93 L HN 0.084 nan 8.230 nan 0.000 0.433 94 S N -0.159 115.564 115.700 0.039 0.000 2.370 94 S HA -0.203 4.268 4.470 0.002 0.000 0.226 94 S C 2.101 176.723 174.600 0.037 0.000 1.033 94 S CA 1.193 59.416 58.200 0.039 0.000 1.011 94 S CB -0.651 62.561 63.200 0.021 0.000 0.852 94 S HN 0.672 nan 8.310 nan 0.000 0.457 95 A N 1.605 124.440 122.820 0.026 0.000 1.877 95 A HA 0.079 4.400 4.320 0.002 0.000 0.216 95 A C 2.381 179.986 177.584 0.035 0.000 1.186 95 A CA 1.779 53.830 52.037 0.024 0.000 0.620 95 A CB -1.164 17.845 19.000 0.014 0.000 0.822 95 A HN 0.524 nan 8.150 nan 0.000 0.443 96 A N -0.170 122.674 122.820 0.040 0.000 1.902 96 A HA 0.134 4.455 4.320 0.002 0.000 0.217 96 A C 2.508 180.132 177.584 0.066 0.000 1.181 96 A CA 2.220 54.284 52.037 0.044 0.000 0.623 96 A CB -1.022 18.003 19.000 0.042 0.000 0.818 96 A HN 1.083 nan 8.150 nan 0.000 0.443 97 A N -0.024 122.844 122.820 0.081 0.000 1.930 97 A HA -0.147 4.174 4.320 0.002 0.000 0.217 97 A C 1.719 179.359 177.584 0.093 0.000 1.175 97 A CA 1.847 53.950 52.037 0.110 0.000 0.627 97 A CB -0.564 18.500 19.000 0.107 0.000 0.815 97 A HN 0.456 nan 8.150 nan 0.000 0.443 98 D N 0.335 120.774 120.400 0.064 0.000 2.144 98 D HA -0.045 4.596 4.640 0.002 0.000 0.199 98 D C 2.038 178.369 176.300 0.051 0.000 0.984 98 D CA 1.473 55.502 54.000 0.049 0.000 0.834 98 D CB -0.445 40.377 40.800 0.035 0.000 0.955 98 D HN 0.431 nan 8.370 nan 0.000 0.465 99 A N 0.275 123.128 122.820 0.055 0.000 2.172 99 A HA 0.215 4.536 4.320 0.002 0.000 0.216 99 A C 1.803 179.432 177.584 0.076 0.000 1.154 99 A CA 1.216 53.285 52.037 0.052 0.000 0.701 99 A CB -0.755 18.270 19.000 0.042 0.000 0.789 99 A HN 0.277 nan 8.150 nan 0.000 0.465 100 G N -0.283 108.586 108.800 0.114 0.000 2.356 100 G HA2 -0.254 3.707 3.960 0.002 0.000 0.296 100 G HA3 -0.254 3.707 3.960 0.002 0.000 0.296 100 G C -0.201 174.839 174.900 0.233 0.000 1.022 100 G CA 0.578 45.791 45.100 0.188 0.000 0.961 100 G HN 0.634 nan 8.290 nan 0.000 0.510 101 D N -0.413 120.072 120.400 0.143 0.000 2.471 101 D HA 0.354 4.994 4.640 0.002 0.000 0.245 101 D C 1.322 177.543 176.300 -0.132 0.000 1.116 101 D CA -0.843 53.182 54.000 0.042 0.000 0.853 101 D CB 1.213 42.026 40.800 0.021 0.000 1.123 101 D HN -0.009 nan 8.370 nan 0.000 0.540 102 L N 4.187 125.223 121.223 -0.311 0.000 2.191 102 L HA -0.094 4.247 4.340 0.002 0.000 0.212 102 L C 1.420 178.138 176.870 -0.252 0.000 1.103 102 L CA 1.771 56.293 54.840 -0.531 0.000 0.769 102 L CB -0.094 41.585 42.059 -0.633 0.000 0.908 102 L HN 0.431 nan 8.230 nan 0.000 0.438 103 D N -0.595 119.724 120.400 -0.135 0.000 2.123 103 D HA -0.158 4.483 4.640 0.002 0.000 0.200 103 D C 2.036 178.303 176.300 -0.055 0.000 0.976 103 D CA 1.139 55.091 54.000 -0.081 0.000 0.831 103 D CB 0.125 40.897 40.800 -0.047 0.000 0.974 103 D HN 0.373 nan 8.370 nan 0.000 0.469 104 K N 0.475 120.850 120.400 -0.041 0.000 2.097 104 K HA -0.088 4.233 4.320 0.002 0.000 0.205 104 K C 2.106 178.702 176.600 -0.007 0.000 1.050 104 K CA 0.270 56.549 56.287 -0.013 0.000 0.938 104 K CB -0.089 32.411 32.500 0.000 0.000 0.718 104 K HN -0.019 nan 8.250 nan 0.000 0.442 105 L N 1.511 122.706 121.223 -0.046 0.000 2.017 105 L HA -0.186 4.155 4.340 0.002 0.000 0.208 105 L C 2.061 178.933 176.870 0.002 0.000 1.073 105 L CA 1.671 56.492 54.840 -0.032 0.000 0.745 105 L CB -0.104 41.873 42.059 -0.138 0.000 0.894 105 L HN 0.021 nan 8.230 nan 0.000 0.432 106 R N -0.759 119.706 120.500 -0.059 0.000 2.092 106 R HA -0.046 4.295 4.340 0.002 0.000 0.231 106 R C 2.278 178.628 176.300 0.083 0.000 1.119 106 R CA 1.125 57.211 56.100 -0.024 0.000 0.970 106 R CB -0.675 29.578 30.300 -0.079 0.000 0.864 106 R HN 0.486 nan 8.270 nan 0.000 0.440 107 A N 1.493 124.344 122.820 0.051 0.000 1.877 107 A HA -0.086 4.235 4.320 0.002 0.000 0.216 107 A C 2.397 180.038 177.584 0.096 0.000 1.186 107 A CA 1.644 53.719 52.037 0.063 0.000 0.620 107 A CB -0.699 18.320 19.000 0.030 0.000 0.822 107 A HN 0.378 nan 8.150 nan 0.000 0.443 108 A N -1.474 121.407 122.820 0.101 0.000 1.930 108 A HA -0.024 4.297 4.320 0.002 0.000 0.217 108 A C 2.050 179.746 177.584 0.187 0.000 1.175 108 A CA 1.473 53.576 52.037 0.110 0.000 0.627 108 A CB -0.685 18.371 19.000 0.093 0.000 0.815 108 A HN 0.639 nan 8.150 nan 0.000 0.443 109 F N 1.017 121.021 119.950 0.090 0.000 2.134 109 F HA -0.033 4.494 4.527 0.001 0.000 0.299 109 F C 2.323 178.260 175.800 0.230 0.000 1.097 109 F CA 1.589 59.697 58.000 0.180 0.000 1.264 109 F CB -0.477 38.547 39.000 0.040 0.000 1.001 109 F HN 0.230 nan 8.300 nan 0.000 0.479 110 G N -0.360 108.619 108.800 0.298 0.000 2.422 110 G HA2 -0.258 3.703 3.960 0.002 0.000 0.218 110 G HA3 -0.258 3.703 3.960 0.002 0.000 0.218 110 G C 1.294 176.238 174.900 0.074 0.000 1.146 110 G CA 1.067 46.272 45.100 0.176 0.000 0.769 110 G HN 0.312 nan 8.290 nan 0.000 0.547 111 D N 0.281 120.719 120.400 0.063 0.000 2.117 111 D HA -0.083 4.558 4.640 0.002 0.000 0.197 111 D C 2.789 179.080 176.300 -0.014 0.000 0.987 111 D CA 0.661 54.673 54.000 0.019 0.000 0.829 111 D CB -0.479 40.330 40.800 0.015 0.000 0.961 111 D HN 0.195 nan 8.370 nan 0.000 0.460 112 V N 1.111 121.010 119.914 -0.025 0.000 2.255 112 V HA -0.195 3.926 4.120 0.002 0.000 0.247 112 V C 2.583 178.548 176.094 -0.216 0.000 1.051 112 V CA 2.146 64.383 62.300 -0.105 0.000 1.018 112 V CB -1.115 30.634 31.823 -0.123 0.000 0.641 112 V HN 0.258 nan 8.190 nan 0.000 0.445 113 G N -0.512 108.149 108.800 -0.232 0.000 2.442 113 G HA2 -0.234 3.726 3.960 0.002 0.000 0.219 113 G HA3 -0.234 3.726 3.960 0.002 0.000 0.219 113 G C 1.758 176.585 174.900 -0.122 0.000 1.141 113 G CA 1.109 46.075 45.100 -0.224 0.000 0.763 113 G HN 0.632 nan 8.290 nan 0.000 0.554 114 A N 0.386 123.171 122.820 -0.059 0.000 1.933 114 A HA -0.010 4.311 4.320 0.002 0.000 0.218 114 A C 2.625 180.180 177.584 -0.049 0.000 1.175 114 A CA 2.291 54.305 52.037 -0.040 0.000 0.628 114 A CB -0.706 18.284 19.000 -0.016 0.000 0.814 114 A HN 0.392 nan 8.150 nan 0.000 0.444 115 S N -1.243 114.435 115.700 -0.038 0.000 2.387 115 S HA -0.155 4.316 4.470 0.002 0.000 0.226 115 S C 1.970 176.525 174.600 -0.074 0.000 1.026 115 S CA 1.315 59.509 58.200 -0.010 0.000 0.972 115 S CB -0.740 62.511 63.200 0.085 0.000 0.814 115 S HN 0.703 nan 8.310 nan 0.000 0.477 116 C N 1.431 120.644 119.300 -0.144 0.000 2.413 116 C HA -0.038 4.423 4.460 0.002 0.000 0.276 116 C C 2.653 177.561 174.990 -0.137 0.000 1.236 116 C CA 1.136 60.003 59.018 -0.252 0.000 1.735 116 C CB -1.175 26.372 27.740 -0.322 0.000 2.031 116 C HN 0.666 nan 8.230 nan 0.000 0.474 117 K N 1.227 121.561 120.400 -0.111 0.000 2.097 117 K HA -0.102 4.218 4.320 0.002 0.000 0.205 117 K C 2.161 178.764 176.600 0.004 0.000 1.050 117 K CA 1.452 57.701 56.287 -0.062 0.000 0.938 117 K CB -0.308 32.151 32.500 -0.069 0.000 0.718 117 K HN 0.405 nan 8.250 nan 0.000 0.442 118 A N 0.867 123.671 122.820 -0.026 0.000 1.883 118 A HA -0.228 4.093 4.320 0.002 0.000 0.217 118 A C 2.469 180.043 177.584 -0.017 0.000 1.186 118 A CA 1.785 53.806 52.037 -0.026 0.000 0.624 118 A CB -1.295 17.681 19.000 -0.041 0.000 0.822 118 A HN 0.636 nan 8.150 nan 0.000 0.444 119 C N -1.225 118.065 119.300 -0.017 0.000 2.453 119 C HA -0.103 4.358 4.460 0.002 0.000 0.277 119 C C 2.648 177.717 174.990 0.132 0.000 1.262 119 C CA 1.323 60.371 59.018 0.049 0.000 1.718 119 C CB -1.352 26.341 27.740 -0.078 0.000 2.031 119 C HN 0.759 nan 8.230 nan 0.000 0.480 120 H N 0.557 119.634 119.070 0.013 0.000 2.251 120 H HA -0.159 4.397 4.556 0.001 0.000 0.294 120 H C 1.611 176.974 175.328 0.058 0.000 1.078 120 H CA 2.584 58.659 56.048 0.045 0.000 1.246 120 H CB -0.691 29.013 29.762 -0.096 0.000 1.358 120 H HN 0.413 nan 8.280 nan 0.000 0.488 121 D N 0.154 120.624 120.400 0.117 0.000 2.265 121 D HA -0.081 4.560 4.640 0.002 0.000 0.208 121 D C 2.005 178.247 176.300 -0.097 0.000 0.977 121 D CA 1.162 55.188 54.000 0.042 0.000 0.871 121 D CB -0.234 40.612 40.800 0.077 0.000 0.925 121 D HN 0.526 nan 8.370 nan 0.000 0.485 122 A N -0.661 122.062 122.820 -0.161 0.000 1.901 122 A HA -0.011 4.310 4.320 0.002 0.000 0.210 122 A C 1.326 178.653 177.584 -0.429 0.000 1.208 122 A CA 0.412 52.227 52.037 -0.370 0.000 0.644 122 A CB -0.353 18.284 19.000 -0.605 0.000 0.863 122 A HN 0.168 nan 8.150 nan 0.000 0.454 123 Y N -2.097 118.212 120.300 0.015 0.000 2.458 123 Y HA 0.375 4.926 4.550 0.002 0.000 0.256 123 Y C 0.232 176.156 175.900 0.039 0.000 1.159 123 Y CA -1.208 56.903 58.100 0.018 0.000 1.261 123 Y CB -0.037 38.466 38.460 0.071 0.000 1.119 123 Y HN 0.275 nan 8.280 nan 0.000 0.524 124 F N 1.779 121.704 119.950 -0.042 0.000 2.415 124 F HA 0.397 4.925 4.527 0.001 0.000 0.348 124 F C 0.478 176.204 175.800 -0.122 0.000 1.119 124 F CA -1.166 56.777 58.000 -0.095 0.000 1.069 124 F CB 0.558 39.388 39.000 -0.283 0.000 1.124 124 F HN -0.269 nan 8.300 nan 0.000 0.472 125 K N 0.000 120.159 120.400 -0.402 0.000 2.780 125 K HA 0.000 4.321 4.320 0.002 0.000 0.191 125 K CA 0.000 56.155 56.287 -0.220 0.000 0.838 125 K CB 0.000 32.349 32.500 -0.252 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543