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 2xqe_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N -0.897 117.805 118.700 0.005 0.000 3.192 2 N HA 0.314 5.054 4.740 0.000 0.000 0.293 2 N C 0.714 176.227 175.510 0.004 0.000 1.008 2 N CA -0.119 52.934 53.050 0.004 0.000 1.375 2 N CB 0.589 39.077 38.487 0.002 0.000 1.032 2 N HN 0.139 nan 8.380 nan 0.000 1.227 3 R N 1.793 122.296 120.500 0.004 0.000 2.307 3 R HA 0.113 4.453 4.340 0.000 0.000 0.199 3 R C 1.369 177.673 176.300 0.007 0.000 1.000 3 R CA 0.723 56.826 56.100 0.005 0.000 1.023 3 R CB -0.441 29.860 30.300 0.003 0.000 0.908 3 R HN 0.462 nan 8.270 nan 0.000 0.473 4 G N 1.277 110.082 108.800 0.008 0.000 2.987 4 G HA2 -0.499 3.461 3.960 0.000 0.000 0.363 4 G HA3 -0.499 3.461 3.960 0.000 0.000 0.363 4 G C 1.235 176.144 174.900 0.014 0.000 1.224 4 G CA 1.788 46.895 45.100 0.011 0.000 1.042 4 G HN 0.473 nan 8.290 nan 0.000 0.644 5 A N -0.230 122.599 122.820 0.016 0.000 1.933 5 A HA 0.285 4.605 4.320 0.000 0.000 0.218 5 A C 2.553 180.149 177.584 0.019 0.000 1.175 5 A CA 1.989 54.038 52.037 0.020 0.000 0.628 5 A CB -0.380 18.633 19.000 0.021 0.000 0.814 5 A HN 0.839 nan 8.150 nan 0.000 0.444 6 L N -0.506 120.725 121.223 0.013 0.000 2.549 6 L HA -0.075 4.265 4.340 0.000 0.000 0.229 6 L C 2.044 178.917 176.870 0.005 0.000 1.158 6 L CA 0.406 55.251 54.840 0.008 0.000 0.842 6 L CB -0.341 41.721 42.059 0.005 0.000 0.952 6 L HN 0.435 nan 8.230 nan 0.000 0.452 7 I N -0.730 119.845 120.570 0.009 0.000 2.512 7 I HA -0.151 4.020 4.170 0.000 0.000 0.247 7 I C 2.100 178.224 176.117 0.013 0.000 1.094 7 I CA 0.570 61.874 61.300 0.007 0.000 1.427 7 I CB -0.062 37.943 38.000 0.009 0.000 1.149 7 I HN 0.094 nan 8.210 nan 0.000 0.438 8 K N 1.095 121.509 120.400 0.022 0.000 2.589 8 K HA -0.098 4.222 4.320 0.000 0.000 0.195 8 K C 1.535 178.159 176.600 0.040 0.000 1.042 8 K CA 0.891 57.200 56.287 0.036 0.000 0.940 8 K CB -0.056 32.470 32.500 0.043 0.000 0.776 8 K HN 0.416 nan 8.250 nan 0.000 0.487 9 L N -0.470 120.765 121.223 0.020 0.000 2.585 9 L HA -0.002 4.338 4.340 0.000 0.000 0.226 9 L C 1.825 178.677 176.870 -0.029 0.000 1.113 9 L CA -0.082 54.761 54.840 0.005 0.000 0.876 9 L CB 0.078 42.139 42.059 0.003 0.000 1.072 9 L HN -0.101 nan 8.230 nan 0.000 0.468 10 V N 0.384 120.287 119.914 -0.017 0.000 2.256 10 V HA -0.188 3.932 4.120 0.000 0.000 0.240 10 V C 2.226 178.299 176.094 -0.034 0.000 1.036 10 V CA 1.649 63.930 62.300 -0.032 0.000 1.008 10 V CB -0.384 31.428 31.823 -0.018 0.000 0.648 10 V HN 0.393 nan 8.190 nan 0.000 0.453 11 E N 0.755 120.961 120.200 0.010 0.000 2.333 11 E HA -0.161 4.189 4.350 0.000 0.000 0.200 11 E C 1.689 178.345 176.600 0.093 0.000 1.010 11 E CA 1.083 57.525 56.400 0.069 0.000 0.841 11 E CB -0.667 29.095 29.700 0.104 0.000 0.757 11 E HN 0.430 nan 8.360 nan 0.000 0.508 12 S N 1.188 116.860 115.700 -0.046 0.000 2.967 12 S HA 0.067 4.537 4.470 0.000 0.000 0.254 12 S C 0.530 174.925 174.600 -0.342 0.000 1.089 12 S CA -0.115 57.891 58.200 -0.324 0.000 1.183 12 S CB -0.139 62.863 63.200 -0.331 0.000 0.848 12 S HN 0.093 nan 8.310 nan 0.000 0.477 13 R N 0.716 121.103 120.500 -0.188 0.000 2.823 13 R HA 0.157 4.497 4.340 0.000 0.000 0.250 13 R C -0.378 175.638 176.300 -0.474 0.000 1.332 13 R CA 0.150 56.064 56.100 -0.310 0.000 1.259 13 R CB -0.670 29.447 30.300 -0.304 0.000 1.225 13 R HN 0.532 nan 8.270 nan 0.000 0.545 14 Y N -1.867 118.171 120.300 -0.436 0.000 2.453 14 Y HA 0.125 4.675 4.550 0.000 0.000 0.247 14 Y C 0.983 176.664 175.900 -0.365 0.000 1.124 14 Y CA -0.756 57.148 58.100 -0.327 0.000 1.243 14 Y CB 0.385 38.693 38.460 -0.253 0.000 1.213 14 Y HN -0.204 nan 8.280 nan 0.000 0.523 15 V N 4.017 123.690 119.914 -0.401 0.000 2.681 15 V HA -0.061 4.059 4.120 0.000 0.000 0.306 15 V C 0.303 176.365 176.094 -0.053 0.000 1.077 15 V CA 0.069 62.152 62.300 -0.361 0.000 1.224 15 V CB 0.198 31.863 31.823 -0.263 0.000 0.879 15 V HN 0.215 nan 8.190 nan 0.000 0.494 16 R N 4.169 124.789 120.500 0.201 0.000 2.643 16 R HA 0.446 4.786 4.340 0.000 0.000 0.272 16 R C 0.337 176.730 176.300 0.155 0.000 0.995 16 R CA -0.050 56.175 56.100 0.209 0.000 1.032 16 R CB 1.500 31.975 30.300 0.293 0.000 1.126 16 R HN 0.765 nan 8.270 nan 0.000 0.505 17 T N -0.593 114.001 114.554 0.066 0.000 3.262 17 T HA 0.008 4.358 4.350 0.000 0.000 0.300 17 T C 0.082 174.783 174.700 0.002 0.000 0.959 17 T CA -0.214 61.902 62.100 0.027 0.000 0.936 17 T CB 0.115 68.990 68.868 0.012 0.000 1.169 17 T HN 0.645 nan 8.240 nan 0.000 0.532 18 D N 1.108 121.512 120.400 0.007 0.000 2.328 18 D HA 0.104 4.744 4.640 0.000 0.000 0.221 18 D C 0.453 176.745 176.300 -0.013 0.000 1.072 18 D CA -0.252 53.747 54.000 -0.002 0.000 0.850 18 D CB 0.157 40.961 40.800 0.007 0.000 0.922 18 D HN 0.436 nan 8.370 nan 0.000 0.516 19 L N 1.597 122.798 121.223 -0.037 0.000 2.290 19 L HA 0.347 4.687 4.340 0.000 0.000 0.284 19 L C -1.944 174.875 176.870 -0.086 0.000 1.078 19 L CA -1.855 52.945 54.840 -0.067 0.000 0.815 19 L CB 0.384 42.359 42.059 -0.141 0.000 1.162 19 L HN -0.297 nan 8.230 nan 0.000 0.435 20 P HA 0.014 nan 4.420 nan 0.000 0.269 20 P C -0.724 176.505 177.300 -0.117 0.000 1.217 20 P CA -0.357 62.734 63.100 -0.015 0.000 0.783 20 P CB 0.508 32.261 31.700 0.087 0.000 0.898 21 E N 1.368 121.514 120.200 -0.090 0.000 2.194 21 E HA 0.447 4.797 4.350 0.000 0.000 0.284 21 E C -1.090 175.472 176.600 -0.064 0.000 1.035 21 E CA -0.371 55.928 56.400 -0.170 0.000 0.836 21 E CB -0.148 29.495 29.700 -0.096 0.000 1.070 21 E HN 0.299 nan 8.360 nan 0.000 0.401 22 F N 2.302 122.204 119.950 -0.081 0.000 2.662 22 F HA 0.695 5.222 4.527 0.000 0.000 0.312 22 F C -1.235 174.535 175.800 -0.050 0.000 1.113 22 F CA -1.307 56.659 58.000 -0.057 0.000 0.951 22 F CB 1.048 40.015 39.000 -0.055 0.000 1.344 22 F HN 0.418 nan 8.300 nan 0.000 0.462 23 R N -0.387 120.346 120.500 0.388 0.000 2.764 23 R HA 0.502 4.842 4.340 0.000 0.000 0.270 23 R C -3.082 173.343 176.300 0.209 0.000 1.014 23 R CA -1.944 54.313 56.100 0.262 0.000 0.904 23 R CB 0.857 31.224 30.300 0.112 0.000 1.236 23 R HN 0.343 nan 8.270 nan 0.000 0.466 24 P HA -0.202 nan 4.420 nan 0.000 0.031 24 P C -0.608 176.732 177.300 0.067 0.000 0.663 24 P CA 1.692 64.849 63.100 0.095 0.000 1.013 24 P CB -0.680 31.063 31.700 0.071 0.000 1.852 25 G N -0.570 108.266 108.800 0.059 0.000 2.798 25 G HA2 0.303 4.263 3.960 0.000 0.000 0.286 25 G HA3 0.303 4.263 3.960 0.000 0.000 0.286 25 G C -1.221 173.674 174.900 -0.007 0.000 1.389 25 G CA -0.487 44.632 45.100 0.031 0.000 0.894 25 G HN -0.075 nan 8.290 nan 0.000 0.488 26 D N 0.640 121.034 120.400 -0.009 0.000 2.542 26 D HA 0.147 4.787 4.640 0.000 0.000 0.242 26 D C 1.389 177.663 176.300 -0.044 0.000 1.207 26 D CA 0.269 54.254 54.000 -0.024 0.000 1.172 26 D CB 0.063 40.853 40.800 -0.017 0.000 1.126 26 D HN 0.294 nan 8.370 nan 0.000 0.500 27 T N 1.425 115.921 114.554 -0.095 0.000 5.570 27 T HA 0.182 4.532 4.350 0.000 0.000 0.280 27 T C 0.081 174.748 174.700 -0.055 0.000 0.813 27 T CA 0.647 62.646 62.100 -0.169 0.000 1.702 27 T CB 0.026 68.625 68.868 -0.448 0.000 1.406 27 T HN 0.330 nan 8.240 nan 0.000 0.284 28 V N 1.290 121.202 119.914 -0.002 0.000 2.816 28 V HA 0.245 4.365 4.120 0.000 0.000 0.411 28 V C -0.751 175.396 176.094 0.087 0.000 0.682 28 V CA -0.449 61.897 62.300 0.076 0.000 1.940 28 V CB -0.630 31.211 31.823 0.029 0.000 2.449 28 V HN 1.108 nan 8.190 nan 0.000 0.481 29 R N 1.572 122.157 120.500 0.142 0.000 3.062 29 R HA 0.574 4.914 4.340 0.000 0.000 0.279 29 R C -0.447 175.877 176.300 0.040 0.000 1.003 29 R CA -0.142 56.012 56.100 0.089 0.000 0.872 29 R CB 1.129 31.460 30.300 0.052 0.000 1.280 29 R HN 1.711 nan 8.270 nan 0.000 0.516 30 V N 0.597 120.539 119.914 0.046 0.000 2.902 30 V HA 0.389 4.509 4.120 0.000 0.000 0.297 30 V C 0.241 176.343 176.094 0.015 0.000 1.230 30 V CA 0.663 62.989 62.300 0.043 0.000 1.344 30 V CB 0.122 31.974 31.823 0.048 0.000 0.889 30 V HN 0.953 nan 8.190 nan 0.000 0.515 31 S N 2.903 118.659 115.700 0.092 0.000 2.615 31 S HA 0.545 5.015 4.470 0.000 0.000 0.269 31 S C 0.287 175.120 174.600 0.389 0.000 1.161 31 S CA -0.472 57.862 58.200 0.224 0.000 0.817 31 S CB 0.919 64.297 63.200 0.296 0.000 1.131 31 S HN 1.442 nan 8.310 nan 0.000 0.467 32 Y N 0.259 120.563 120.300 0.007 0.000 1.413 32 Y HA -0.112 4.438 4.550 0.000 0.000 0.107 32 Y C 0.451 176.371 175.900 0.033 0.000 0.678 32 Y CA 1.128 59.243 58.100 0.024 0.000 0.479 32 Y CB -0.649 37.829 38.460 0.030 0.000 0.594 32 Y HN 0.722 nan 8.280 nan 0.000 0.755 33 K N -0.624 119.682 120.400 -0.156 0.000 4.290 33 K HA -0.075 4.245 4.320 0.000 0.000 0.551 33 K C -1.496 175.071 176.600 -0.056 0.000 1.169 33 K CA 0.626 56.773 56.287 -0.233 0.000 1.215 33 K CB -1.520 30.910 32.500 -0.117 0.000 1.818 33 K HN 0.379 nan 8.250 nan 0.000 0.392 34 V N 3.632 123.530 119.914 -0.027 0.000 2.470 34 V HA 0.284 4.404 4.120 0.000 0.000 0.276 34 V C 0.736 176.828 176.094 -0.003 0.000 1.040 34 V CA 0.373 62.688 62.300 0.026 0.000 1.008 34 V CB 0.774 32.633 31.823 0.061 0.000 0.990 34 V HN 0.497 nan 8.190 nan 0.000 0.477 35 K N 3.439 123.841 120.400 0.005 0.000 2.571 35 K HA 0.546 4.866 4.320 0.000 0.000 0.252 35 K C -0.838 175.766 176.600 0.006 0.000 0.956 35 K CA -0.895 55.391 56.287 -0.001 0.000 0.822 35 K CB 1.669 34.162 32.500 -0.011 0.000 1.286 35 K HN 0.556 nan 8.250 nan 0.000 0.439 36 E N 1.402 121.606 120.200 0.006 0.000 2.554 36 E HA -0.156 4.194 4.350 0.000 0.000 0.186 36 E C 0.295 176.902 176.600 0.011 0.000 1.411 36 E CA 0.493 56.898 56.400 0.007 0.000 0.678 36 E CB -1.656 28.047 29.700 0.006 0.000 1.130 36 E HN 1.160 nan 8.360 nan 0.000 0.393 37 G N 2.841 111.649 108.800 0.013 0.000 2.441 37 G HA2 -0.337 3.623 3.960 0.000 0.000 0.298 37 G HA3 -0.337 3.623 3.960 0.000 0.000 0.298 37 G C -0.104 174.807 174.900 0.019 0.000 0.949 37 G CA 1.154 46.263 45.100 0.016 0.000 1.072 37 G HN 0.889 nan 8.290 nan 0.000 0.512 38 N N -1.934 116.780 118.700 0.023 0.000 4.296 38 N HA 0.166 4.907 4.740 0.000 0.000 0.183 38 N C -0.435 175.096 175.510 0.034 0.000 1.159 38 N CA -1.144 51.922 53.050 0.027 0.000 0.980 38 N CB 0.614 39.115 38.487 0.022 0.000 1.621 38 N HN -0.002 nan 8.380 nan 0.000 0.861 39 R N 1.298 121.824 120.500 0.044 0.000 3.955 39 R HA 0.125 4.465 4.340 0.000 0.000 0.170 39 R C 0.312 176.647 176.300 0.058 0.000 1.821 39 R CA 0.325 56.462 56.100 0.062 0.000 1.329 39 R CB -1.007 29.337 30.300 0.074 0.000 1.345 39 R HN 0.680 nan 8.270 nan 0.000 0.763 40 T N -2.572 112.011 114.554 0.048 0.000 2.807 40 T HA 0.562 4.912 4.350 0.000 0.000 0.277 40 T C -0.258 174.467 174.700 0.043 0.000 1.006 40 T CA -1.145 60.981 62.100 0.043 0.000 1.006 40 T CB 1.390 70.277 68.868 0.032 0.000 1.274 40 T HN 0.361 nan 8.240 nan 0.000 0.569 41 R N 0.596 121.119 120.500 0.039 0.000 1.360 41 R HA -0.147 4.193 4.340 0.000 0.000 0.404 41 R C -0.912 175.417 176.300 0.048 0.000 1.330 41 R CA 0.460 56.582 56.100 0.037 0.000 1.252 41 R CB -1.428 28.888 30.300 0.027 0.000 3.563 41 R HN 0.922 nan 8.270 nan 0.000 0.484 42 I N 1.339 121.940 120.570 0.053 0.000 2.404 42 I HA 0.449 4.619 4.170 0.000 0.000 0.293 42 I C 0.072 176.228 176.117 0.065 0.000 0.992 42 I CA -1.086 60.256 61.300 0.070 0.000 1.149 42 I CB 1.907 39.951 38.000 0.072 0.000 1.315 42 I HN 0.462 nan 8.210 nan 0.000 0.446 43 Q N 3.942 123.787 119.800 0.075 0.000 2.227 43 Q HA 0.382 4.722 4.340 0.000 0.000 0.245 43 Q C -1.141 174.933 176.000 0.124 0.000 0.926 43 Q CA 0.017 55.874 55.803 0.091 0.000 0.895 43 Q CB 1.749 30.541 28.738 0.090 0.000 1.230 43 Q HN 0.772 nan 8.270 nan 0.000 0.450 44 D N 0.510 120.992 120.400 0.138 0.000 2.560 44 D HA 0.515 5.155 4.640 0.000 0.000 0.277 44 D C -1.177 175.311 176.300 0.313 0.000 1.194 44 D CA -0.047 54.048 54.000 0.158 0.000 1.092 44 D CB 0.552 41.402 40.800 0.085 0.000 1.169 44 D HN 0.435 nan 8.370 nan 0.000 0.607 45 F N 0.220 120.197 119.950 0.044 0.000 3.556 45 F HA 0.105 4.632 4.527 0.000 0.000 0.439 45 F C -0.821 174.999 175.800 0.033 0.000 0.968 45 F CA -0.473 57.565 58.000 0.064 0.000 1.448 45 F CB 0.640 39.736 39.000 0.161 0.000 2.771 45 F HN 0.082 nan 8.300 nan 0.000 0.735 46 E N 2.148 122.263 120.200 -0.141 0.000 2.443 46 E HA 0.413 4.763 4.350 0.000 0.000 0.310 46 E C 0.580 177.088 176.600 -0.153 0.000 1.202 46 E CA 0.431 56.767 56.400 -0.107 0.000 1.301 46 E CB -0.285 29.346 29.700 -0.114 0.000 1.104 46 E HN 0.594 nan 8.360 nan 0.000 0.487 47 G N 1.185 109.951 108.800 -0.056 0.000 2.887 47 G HA2 0.578 4.538 3.960 0.000 0.000 0.277 47 G HA3 0.578 4.538 3.960 0.000 0.000 0.277 47 G C -0.884 174.023 174.900 0.013 0.000 1.346 47 G CA -0.774 44.307 45.100 -0.031 0.000 1.058 47 G HN 0.252 nan 8.290 nan 0.000 0.535 48 I N -0.485 120.091 120.570 0.009 0.000 2.493 48 I HA 0.370 4.540 4.170 0.000 0.000 0.298 48 I C 0.042 176.168 176.117 0.014 0.000 0.998 48 I CA -0.921 60.374 61.300 -0.007 0.000 1.137 48 I CB 1.973 39.953 38.000 -0.034 0.000 1.310 48 I HN 0.145 nan 8.210 nan 0.000 0.445 49 V N 6.861 126.779 119.914 0.007 0.000 2.385 49 V HA 0.255 4.376 4.120 0.000 0.000 0.269 49 V C 0.667 176.778 176.094 0.027 0.000 1.043 49 V CA 0.132 62.460 62.300 0.046 0.000 0.906 49 V CB 0.750 32.611 31.823 0.064 0.000 0.995 49 V HN 0.676 nan 8.190 nan 0.000 0.467 50 I N 6.246 126.813 120.570 -0.006 0.000 2.852 50 I HA 0.239 4.409 4.170 0.000 0.000 0.264 50 I C 1.113 177.153 176.117 -0.127 0.000 1.179 50 I CA 0.723 61.974 61.300 -0.081 0.000 1.480 50 I CB -0.187 37.741 38.000 -0.120 0.000 1.111 50 I HN 0.704 nan 8.210 nan 0.000 0.441 51 R N 0.997 121.472 120.500 -0.041 0.000 2.710 51 R HA 0.605 4.945 4.340 0.000 0.000 0.270 51 R C -1.906 174.473 176.300 0.132 0.000 1.021 51 R CA -0.650 55.436 56.100 -0.024 0.000 0.889 51 R CB 1.517 31.747 30.300 -0.116 0.000 1.243 51 R HN -0.006 nan 8.270 nan 0.000 0.464 52 I N 3.078 123.726 120.570 0.129 0.000 2.517 52 I HA 0.391 4.561 4.170 0.000 0.000 0.280 52 I C -0.002 176.185 176.117 0.116 0.000 1.061 52 I CA -0.823 60.587 61.300 0.183 0.000 1.091 52 I CB 1.802 39.899 38.000 0.161 0.000 1.205 52 I HN 0.491 nan 8.210 nan 0.000 0.459 53 R N 4.716 125.290 120.500 0.123 0.000 2.594 53 R HA 0.502 4.842 4.340 0.000 0.000 0.272 53 R C -0.287 176.060 176.300 0.078 0.000 1.074 53 R CA -0.298 55.855 56.100 0.089 0.000 1.105 53 R CB 0.953 31.302 30.300 0.082 0.000 1.008 53 R HN 0.491 nan 8.270 nan 0.000 0.472 54 R N 1.647 122.181 120.500 0.057 0.000 2.483 54 R HA 0.164 4.504 4.340 0.000 0.000 0.303 54 R C -0.871 175.457 176.300 0.047 0.000 0.987 54 R CA -0.516 55.612 56.100 0.048 0.000 0.881 54 R CB 1.322 31.641 30.300 0.031 0.000 1.177 54 R HN 0.508 nan 8.270 nan 0.000 0.451 55 N N 1.915 120.647 118.700 0.054 0.000 2.687 55 N HA 0.180 4.920 4.740 0.000 0.000 0.275 55 N C 0.333 175.890 175.510 0.078 0.000 1.789 55 N CA 0.659 53.740 53.050 0.052 0.000 0.806 55 N CB 0.925 39.433 38.487 0.036 0.000 1.256 55 N HN 0.818 nan 8.380 nan 0.000 0.500 56 G N 1.738 110.592 108.800 0.090 0.000 2.651 56 G HA2 -0.447 3.513 3.960 0.000 0.000 0.315 56 G HA3 -0.447 3.513 3.960 0.000 0.000 0.315 56 G C 0.930 175.963 174.900 0.222 0.000 1.258 56 G CA 0.483 45.659 45.100 0.128 0.000 1.002 56 G HN 0.492 nan 8.290 nan 0.000 0.551 57 F N 3.106 123.076 119.950 0.034 0.000 2.039 57 F HA -0.229 4.298 4.527 0.000 0.000 0.296 57 F C 2.065 177.920 175.800 0.092 0.000 1.119 57 F CA 2.296 60.300 58.000 0.008 0.000 1.211 57 F CB -0.246 38.731 39.000 -0.038 0.000 0.956 57 F HN 0.587 nan 8.300 nan 0.000 0.496 58 N N 0.848 119.490 118.700 -0.097 0.000 3.250 58 N HA 0.062 4.802 4.740 0.000 0.000 0.307 58 N C -0.680 174.822 175.510 -0.013 0.000 1.355 58 N CA 0.116 53.035 53.050 -0.218 0.000 1.192 58 N CB -0.005 38.263 38.487 -0.365 0.000 1.478 58 N HN 0.148 nan 8.380 nan 0.000 0.543 59 T N -0.875 113.729 114.554 0.083 0.000 2.856 59 T HA 0.324 4.674 4.350 0.000 0.000 0.292 59 T C 0.387 175.161 174.700 0.122 0.000 0.980 59 T CA -0.481 61.670 62.100 0.085 0.000 1.091 59 T CB 1.514 70.426 68.868 0.073 0.000 0.936 59 T HN 0.330 nan 8.240 nan 0.000 0.503 60 T N 1.206 115.853 114.554 0.154 0.000 2.907 60 T HA 0.747 5.097 4.350 0.000 0.000 0.292 60 T C -0.451 174.474 174.700 0.375 0.000 1.043 60 T CA -1.129 61.130 62.100 0.265 0.000 1.003 60 T CB 1.278 70.230 68.868 0.141 0.000 1.084 60 T HN 0.800 nan 8.240 nan 0.000 0.483 61 F N -0.482 119.546 119.950 0.129 0.000 2.598 61 F HA 0.887 5.414 4.527 0.000 0.000 0.327 61 F C -0.205 175.633 175.800 0.063 0.000 1.057 61 F CA -1.127 56.957 58.000 0.141 0.000 0.957 61 F CB 2.013 41.185 39.000 0.286 0.000 1.278 61 F HN 0.813 nan 8.300 nan 0.000 0.484 62 T N -0.387 114.118 114.554 -0.081 0.000 2.893 62 T HA 0.739 5.089 4.350 0.000 0.000 0.293 62 T C -1.423 173.174 174.700 -0.172 0.000 1.027 62 T CA -0.684 61.248 62.100 -0.279 0.000 0.988 62 T CB 1.579 70.364 68.868 -0.138 0.000 1.043 62 T HN 0.706 nan 8.240 nan 0.000 0.461 63 V N 2.520 122.303 119.914 -0.218 0.000 2.656 63 V HA 0.691 4.811 4.120 0.000 0.000 0.307 63 V C -0.086 176.083 176.094 0.125 0.000 1.051 63 V CA -1.107 61.201 62.300 0.014 0.000 0.893 63 V CB 1.916 33.836 31.823 0.161 0.000 0.999 63 V HN 1.053 nan 8.190 nan 0.000 0.426 64 R N 3.053 123.604 120.500 0.086 0.000 2.343 64 R HA 0.704 5.044 4.340 0.000 0.000 0.320 64 R C -0.887 175.411 176.300 -0.004 0.000 0.956 64 R CA -0.601 55.532 56.100 0.055 0.000 0.836 64 R CB 1.268 31.569 30.300 0.002 0.000 1.151 64 R HN 0.713 nan 8.270 nan 0.000 0.450 65 K N 2.772 123.143 120.400 -0.048 0.000 2.443 65 K HA 0.391 4.711 4.320 0.000 0.000 0.251 65 K C -1.548 174.973 176.600 -0.132 0.000 0.972 65 K CA -0.832 55.358 56.287 -0.162 0.000 0.833 65 K CB 2.101 34.370 32.500 -0.384 0.000 1.317 65 K HN 0.302 nan 8.250 nan 0.000 0.441 66 V N 0.486 120.315 119.914 -0.142 0.000 2.276 66 V HA 0.499 4.619 4.120 0.000 0.000 0.268 66 V C -0.541 175.454 176.094 -0.166 0.000 1.032 66 V CA -0.701 61.531 62.300 -0.113 0.000 0.810 66 V CB 0.907 32.678 31.823 -0.086 0.000 1.060 66 V HN 0.568 nan 8.190 nan 0.000 0.446 67 S N 4.477 120.069 115.700 -0.180 0.000 2.399 67 S HA 0.711 5.181 4.470 0.000 0.000 0.301 67 S C -0.896 173.584 174.600 -0.200 0.000 1.093 67 S CA -0.129 57.876 58.200 -0.325 0.000 1.077 67 S CB -0.363 62.676 63.200 -0.268 0.000 0.980 67 S HN 0.805 nan 8.310 nan 0.000 0.494 68 Y N 0.554 120.825 120.300 -0.049 0.000 2.594 68 Y HA -0.247 4.304 4.550 0.000 0.000 0.026 68 Y C 1.449 177.329 175.900 -0.033 0.000 1.795 68 Y CA 0.659 58.738 58.100 -0.036 0.000 1.356 68 Y CB -1.461 36.980 38.460 -0.031 0.000 2.007 68 Y HN 0.830 nan 8.280 nan 0.000 0.267 69 G N 1.139 109.994 108.800 0.093 0.000 3.326 69 G HA2 -0.406 3.554 3.960 0.000 0.000 0.373 69 G HA3 -0.406 3.554 3.960 0.000 0.000 0.373 69 G C 0.580 175.496 174.900 0.026 0.000 2.105 69 G CA 1.280 46.407 45.100 0.045 0.000 2.383 69 G HN 1.128 nan 8.290 nan 0.000 0.927 70 V N 1.739 121.681 119.914 0.046 0.000 2.763 70 V HA 0.473 4.593 4.120 0.000 0.000 0.306 70 V C 1.276 177.373 176.094 0.006 0.000 1.059 70 V CA 0.095 62.412 62.300 0.028 0.000 1.138 70 V CB 0.893 32.742 31.823 0.042 0.000 0.940 70 V HN 0.643 nan 8.190 nan 0.000 0.489 71 G N 3.058 111.857 108.800 -0.003 0.000 2.367 71 G HA2 0.597 4.557 3.960 0.000 0.000 0.314 71 G HA3 0.597 4.557 3.960 0.000 0.000 0.314 71 G C -0.927 173.974 174.900 0.001 0.000 1.130 71 G CA -0.377 44.714 45.100 -0.015 0.000 0.864 71 G HN 0.643 nan 8.290 nan 0.000 0.486 72 V N 1.256 121.173 119.914 0.004 0.000 2.962 72 V HA 0.617 4.738 4.120 0.000 0.000 0.313 72 V C -0.561 175.587 176.094 0.090 0.000 1.099 72 V CA -0.930 61.401 62.300 0.051 0.000 0.971 72 V CB 2.221 34.094 31.823 0.084 0.000 1.028 72 V HN 0.852 nan 8.190 nan 0.000 0.430 73 E N 2.188 122.439 120.200 0.084 0.000 2.290 73 E HA 0.551 4.901 4.350 0.000 0.000 0.274 73 E C -1.308 175.232 176.600 -0.100 0.000 0.889 73 E CA -0.939 55.485 56.400 0.040 0.000 0.760 73 E CB 2.722 32.418 29.700 -0.007 0.000 1.206 73 E HN 0.352 nan 8.360 nan 0.000 0.419 74 R N 2.160 122.466 120.500 -0.322 0.000 2.514 74 R HA 0.520 4.860 4.340 0.000 0.000 0.301 74 R C -0.959 174.736 176.300 -1.009 0.000 0.962 74 R CA -1.022 54.577 56.100 -0.835 0.000 0.882 74 R CB 1.198 30.492 30.300 -1.678 0.000 1.143 74 R HN 0.447 nan 8.270 nan 0.000 0.452 75 I N 4.357 124.394 120.570 -0.888 0.000 2.362 75 I HA 0.387 4.557 4.170 0.000 0.000 0.289 75 I C -0.412 175.269 176.117 -0.726 0.000 0.994 75 I CA -0.142 60.741 61.300 -0.694 0.000 1.158 75 I CB 0.856 38.668 38.000 -0.313 0.000 1.315 75 I HN 0.365 nan 8.210 nan 0.000 0.451 76 F N 6.269 125.979 119.950 -0.400 0.000 2.522 76 F HA 0.465 4.992 4.527 0.000 0.000 0.324 76 F C -1.639 174.186 175.800 0.042 0.000 1.077 76 F CA -1.799 56.061 58.000 -0.234 0.000 0.944 76 F CB 1.616 40.372 39.000 -0.407 0.000 1.175 76 F HN 0.319 nan 8.300 nan 0.000 0.468 77 P HA 0.062 nan 4.420 nan 0.000 0.241 77 P C 0.671 178.106 177.300 0.224 0.000 1.191 77 P CA 0.623 63.842 63.100 0.200 0.000 0.771 77 P CB 0.475 32.234 31.700 0.098 0.000 0.929 78 L N -2.474 118.937 121.223 0.313 0.000 4.496 78 L HA -0.247 4.093 4.340 0.000 0.000 0.419 78 L C -1.058 175.582 176.870 -0.385 0.000 1.139 78 L CA 0.704 55.538 54.840 -0.010 0.000 0.975 78 L CB -1.713 40.228 42.059 -0.196 0.000 2.099 78 L HN 0.319 nan 8.230 nan 0.000 0.818 79 H N -2.216 116.927 119.070 0.121 0.000 3.154 79 H HA 0.526 5.082 4.556 0.000 0.000 0.330 79 H C 0.113 175.470 175.328 0.049 0.000 1.033 79 H CA 0.418 56.535 56.048 0.114 0.000 1.393 79 H CB 1.703 31.614 29.762 0.247 0.000 1.951 79 H HN 0.166 nan 8.280 nan 0.000 0.466 80 S N 2.116 117.898 115.700 0.136 0.000 4.157 80 S HA -0.151 4.319 4.470 0.000 0.000 0.624 80 S C -1.584 172.952 174.600 -0.106 0.000 1.868 80 S CA 0.421 58.636 58.200 0.025 0.000 4.244 80 S CB -1.785 61.430 63.200 0.026 0.000 0.203 80 S HN 0.580 nan 8.310 nan 0.000 0.459 81 P HA 0.114 nan 4.420 nan 0.000 0.229 81 P C 0.056 177.175 177.300 -0.302 0.000 1.150 81 P CA 0.856 63.687 63.100 -0.448 0.000 0.765 81 P CB -0.409 30.547 31.700 -1.240 0.000 0.783 82 L N -1.049 120.032 121.223 -0.236 0.000 2.375 82 L HA 0.266 4.606 4.340 0.000 0.000 0.276 82 L C 0.746 177.579 176.870 -0.062 0.000 1.162 82 L CA -1.103 53.654 54.840 -0.140 0.000 0.991 82 L CB -2.145 39.794 42.059 -0.200 0.000 1.315 82 L HN -0.036 nan 8.230 nan 0.000 0.431 83 I N 0.701 121.258 120.570 -0.021 0.000 2.905 83 I HA 0.068 4.238 4.170 0.000 0.000 0.182 83 I C 0.980 177.098 176.117 0.002 0.000 1.387 83 I CA -0.572 60.728 61.300 0.000 0.000 0.729 83 I CB 0.162 38.173 38.000 0.019 0.000 1.777 83 I HN 0.879 nan 8.210 nan 0.000 1.051 84 Q N 0.771 120.578 119.800 0.012 0.000 2.579 84 Q HA -0.121 4.219 4.340 0.000 0.000 0.390 84 Q C -0.851 175.162 176.000 0.022 0.000 1.327 84 Q CA 0.884 56.698 55.803 0.018 0.000 1.085 84 Q CB -0.120 28.631 28.738 0.021 0.000 1.226 84 Q HN 0.676 nan 8.270 nan 0.000 0.471 85 K N 2.199 122.621 120.400 0.036 0.000 3.165 85 K HA 0.318 4.638 4.320 0.000 0.000 0.206 85 K C -0.297 176.339 176.600 0.061 0.000 1.123 85 K CA -0.372 55.948 56.287 0.055 0.000 0.978 85 K CB 0.421 32.978 32.500 0.094 0.000 0.749 85 K HN 0.665 nan 8.250 nan 0.000 0.454 86 I N 2.807 123.403 120.570 0.044 0.000 3.017 86 I HA -0.178 3.992 4.170 0.000 0.000 0.310 86 I C -0.419 175.721 176.117 0.038 0.000 1.220 86 I CA 0.712 62.036 61.300 0.039 0.000 1.450 86 I CB 0.404 38.420 38.000 0.028 0.000 1.317 86 I HN 0.358 nan 8.210 nan 0.000 0.570 87 D N 7.403 127.826 120.400 0.038 0.000 2.256 87 D HA 0.329 4.969 4.640 0.000 0.000 0.246 87 D C 0.523 176.832 176.300 0.015 0.000 1.042 87 D CA -0.692 53.321 54.000 0.021 0.000 0.841 87 D CB 1.371 42.188 40.800 0.029 0.000 1.223 87 D HN 0.225 nan 8.370 nan 0.000 0.470 88 I N 1.057 121.629 120.570 0.003 0.000 2.752 88 I HA -0.027 4.143 4.170 0.000 0.000 0.139 88 I C 0.792 176.912 176.117 0.004 0.000 1.030 88 I CA -0.015 61.285 61.300 0.001 0.000 1.339 88 I CB -0.879 37.117 38.000 -0.008 0.000 1.168 88 I HN 0.302 nan 8.210 nan 0.000 0.439 89 V N 1.189 121.103 119.914 -0.000 0.000 2.406 89 V HA 0.138 4.258 4.120 0.000 0.000 0.272 89 V C 1.156 177.256 176.094 0.010 0.000 1.043 89 V CA -0.248 62.056 62.300 0.005 0.000 0.915 89 V CB 0.951 32.775 31.823 0.002 0.000 0.988 89 V HN 0.452 nan 8.190 nan 0.000 0.466 90 Q N 3.877 123.690 119.800 0.021 0.000 2.084 90 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 90 Q C 1.665 177.684 176.000 0.031 0.000 0.978 90 Q CA 1.838 57.661 55.803 0.033 0.000 0.844 90 Q CB 0.019 28.782 28.738 0.042 0.000 0.898 90 Q HN 0.762 nan 8.270 nan 0.000 0.426 91 R N -2.235 118.279 120.500 0.024 0.000 3.602 91 R HA -0.396 3.944 4.340 0.000 0.000 0.534 91 R C 1.426 177.745 176.300 0.032 0.000 0.243 91 R CA 1.665 57.779 56.100 0.024 0.000 1.577 91 R CB -1.861 28.450 30.300 0.018 0.000 0.837 91 R HN 0.550 nan 8.270 nan 0.000 0.592 92 G N -0.557 108.264 108.800 0.035 0.000 4.951 92 G HA2 -0.405 3.555 3.960 0.000 0.000 0.295 92 G HA3 -0.405 3.555 3.960 0.000 0.000 0.295 92 G C -0.083 174.846 174.900 0.048 0.000 1.540 92 G CA 0.481 45.608 45.100 0.045 0.000 1.044 92 G HN 0.483 nan 8.290 nan 0.000 0.731 93 R N 0.696 121.220 120.500 0.041 0.000 3.460 93 R HA -0.119 4.221 4.340 0.000 0.000 0.254 93 R C 0.802 177.131 176.300 0.048 0.000 1.028 93 R CA 1.434 57.557 56.100 0.038 0.000 0.688 93 R CB -2.376 27.944 30.300 0.034 0.000 1.062 93 R HN 1.981 nan 8.270 nan 0.000 0.463 94 A N 1.046 123.900 122.820 0.056 0.000 2.362 94 A HA 0.367 4.687 4.320 0.000 0.000 0.276 94 A C 1.116 178.726 177.584 0.043 0.000 1.153 94 A CA -0.410 51.670 52.037 0.072 0.000 0.813 94 A CB 0.413 19.463 19.000 0.083 0.000 1.081 94 A HN 0.193 nan 8.150 nan 0.000 0.507 95 R N 1.227 121.741 120.500 0.024 0.000 2.391 95 R HA 0.147 4.487 4.340 0.000 0.000 0.249 95 R C 0.270 176.563 176.300 -0.011 0.000 0.957 95 R CA 0.232 56.331 56.100 -0.002 0.000 1.093 95 R CB -0.292 29.993 30.300 -0.024 0.000 1.156 95 R HN 0.760 nan 8.270 nan 0.000 0.526 96 R N -1.432 119.075 120.500 0.011 0.000 2.774 96 R HA 0.487 4.827 4.340 0.000 0.000 0.272 96 R C -0.067 176.251 176.300 0.031 0.000 1.000 96 R CA -0.094 56.013 56.100 0.011 0.000 0.906 96 R CB 1.317 31.614 30.300 -0.005 0.000 1.227 96 R HN -0.054 nan 8.270 nan 0.000 0.468 97 A N 1.912 124.745 122.820 0.022 0.000 1.903 97 A HA 0.210 4.530 4.320 0.000 0.000 0.217 97 A C -0.210 177.365 177.584 -0.015 0.000 1.387 97 A CA 0.872 52.919 52.037 0.017 0.000 0.604 97 A CB -0.358 18.654 19.000 0.020 0.000 1.043 97 A HN 0.445 nan 8.150 nan 0.000 0.481 98 K N 0.614 120.982 120.400 -0.052 0.000 2.339 98 K HA 0.436 4.756 4.320 0.000 0.000 0.286 98 K C -1.155 175.324 176.600 -0.202 0.000 1.050 98 K CA 0.109 56.251 56.287 -0.243 0.000 0.956 98 K CB 0.719 33.068 32.500 -0.252 0.000 0.990 98 K HN 0.370 nan 8.250 nan 0.000 0.475 99 L N 1.488 122.567 121.223 -0.241 0.000 2.637 99 L HA 0.363 4.703 4.340 0.000 0.000 0.241 99 L C -0.598 176.270 176.870 -0.003 0.000 1.398 99 L CA -0.402 54.503 54.840 0.108 0.000 0.895 99 L CB -0.327 41.925 42.059 0.322 0.000 1.183 99 L HN 0.482 nan 8.230 nan 0.000 0.497 100 Y N -0.421 119.964 120.300 0.142 0.000 2.561 100 Y HA 0.006 4.556 4.550 0.000 0.000 0.291 100 Y C 2.051 177.959 175.900 0.013 0.000 1.141 100 Y CA 0.242 58.362 58.100 0.034 0.000 1.303 100 Y CB -0.795 37.693 38.460 0.047 0.000 1.015 100 Y HN 0.555 nan 8.280 nan 0.000 0.547 101 F N 1.290 121.342 119.950 0.171 0.000 2.236 101 F HA -0.221 4.306 4.527 0.000 0.000 0.302 101 F C 1.781 177.621 175.800 0.067 0.000 1.073 101 F CA 0.774 58.835 58.000 0.101 0.000 1.336 101 F CB -1.315 37.728 39.000 0.071 0.000 1.040 101 F HN 0.178 nan 8.300 nan 0.000 0.507 102 I N -0.745 119.250 120.570 -0.958 0.000 3.334 102 I HA -0.003 4.168 4.170 0.000 0.000 0.282 102 I C 2.123 178.080 176.117 -0.267 0.000 1.313 102 I CA 0.578 61.445 61.300 -0.722 0.000 1.396 102 I CB -0.356 37.197 38.000 -0.744 0.000 1.054 102 I HN 0.092 nan 8.210 nan 0.000 0.495 103 R N 1.282 121.700 120.500 -0.137 0.000 2.056 103 R HA -0.023 4.317 4.340 0.000 0.000 0.227 103 R C 1.854 178.132 176.300 -0.035 0.000 1.149 103 R CA 1.586 57.654 56.100 -0.054 0.000 0.937 103 R CB -0.634 29.669 30.300 0.006 0.000 0.835 103 R HN 0.438 nan 8.270 nan 0.000 0.430 104 N N 0.530 119.227 118.700 -0.004 0.000 2.453 104 N HA -0.073 4.667 4.740 0.000 0.000 0.183 104 N C 0.162 175.678 175.510 0.010 0.000 1.041 104 N CA 0.882 53.938 53.050 0.010 0.000 0.900 104 N CB 0.280 38.787 38.487 0.033 0.000 0.961 104 N HN 0.136 nan 8.380 nan 0.000 0.443 105 L N 0.943 122.166 121.223 -0.000 0.000 2.489 105 L HA 0.173 4.513 4.340 0.000 0.000 0.257 105 L C -0.677 176.178 176.870 -0.025 0.000 1.215 105 L CA -0.280 54.566 54.840 0.009 0.000 0.915 105 L CB 0.992 43.083 42.059 0.054 0.000 1.146 105 L HN -0.088 nan 8.230 nan 0.000 0.494 106 S N 0.324 116.002 115.700 -0.037 0.000 2.664 106 S HA 0.946 5.416 4.470 0.000 0.000 0.304 106 S C -0.652 173.929 174.600 -0.031 0.000 1.099 106 S CA -0.197 57.971 58.200 -0.053 0.000 1.003 106 S CB 2.767 65.927 63.200 -0.067 0.000 1.092 106 S HN 0.658 nan 8.310 nan 0.000 0.525 107 D N 0.855 121.235 120.400 -0.033 0.000 5.469 107 D HA -0.177 4.463 4.640 0.000 0.000 0.346 107 D C 0.767 177.055 176.300 -0.020 0.000 1.776 107 D CA -0.228 53.757 54.000 -0.024 0.000 1.096 107 D CB -0.968 39.824 40.800 -0.014 0.000 1.342 107 D HN 0.623 nan 8.370 nan 0.000 0.665 108 R N 1.208 121.702 120.500 -0.011 0.000 2.119 108 R HA 0.176 4.516 4.340 0.000 0.000 0.222 108 R C 1.948 178.249 176.300 0.002 0.000 1.088 108 R CA 1.262 57.358 56.100 -0.006 0.000 0.984 108 R CB -0.290 30.009 30.300 -0.003 0.000 0.884 108 R HN 0.407 nan 8.270 nan 0.000 0.447 109 E N 1.475 121.679 120.200 0.008 0.000 2.058 109 E HA -0.168 4.182 4.350 0.000 0.000 0.194 109 E C 2.048 178.663 176.600 0.025 0.000 0.997 109 E CA 1.170 57.585 56.400 0.025 0.000 0.801 109 E CB -0.121 29.601 29.700 0.037 0.000 0.746 109 E HN 0.196 nan 8.360 nan 0.000 0.450 110 I N 1.646 122.213 120.570 -0.005 0.000 2.093 110 I HA -0.358 3.813 4.170 0.000 0.000 0.239 110 I C 2.506 178.621 176.117 -0.004 0.000 1.026 110 I CA 1.994 63.276 61.300 -0.031 0.000 1.295 110 I CB -0.988 36.975 38.000 -0.061 0.000 1.007 110 I HN 0.251 nan 8.210 nan 0.000 0.401 111 R N 1.444 121.940 120.500 -0.006 0.000 2.339 111 R HA -0.101 4.239 4.340 0.000 0.000 0.199 111 R C 1.963 178.273 176.300 0.016 0.000 1.018 111 R CA 0.803 56.904 56.100 0.002 0.000 1.036 111 R CB -0.466 29.830 30.300 -0.007 0.000 0.899 111 R HN 0.540 nan 8.270 nan 0.000 0.473 112 R N -0.073 120.442 120.500 0.026 0.000 2.206 112 R HA 0.180 4.520 4.340 0.000 0.000 0.198 112 R C 1.054 177.383 176.300 0.048 0.000 0.986 112 R CA -0.054 56.065 56.100 0.031 0.000 1.029 112 R CB 0.227 30.545 30.300 0.029 0.000 0.966 112 R HN -0.075 nan 8.270 nan 0.000 0.487 113 K N 0.939 121.383 120.400 0.073 0.000 2.397 113 K HA 0.296 4.616 4.320 0.000 0.000 0.202 113 K C -0.026 176.649 176.600 0.125 0.000 1.022 113 K CA 0.081 56.436 56.287 0.114 0.000 1.141 113 K CB 0.770 33.387 32.500 0.195 0.000 0.857 113 K HN 0.228 nan 8.250 nan 0.000 0.514 114 L N 1.466 122.735 121.223 0.077 0.000 2.804 114 L HA 0.230 4.570 4.340 0.000 0.000 0.294 114 L C -0.075 176.818 176.870 0.038 0.000 1.355 114 L CA -0.411 54.466 54.840 0.062 0.000 0.749 114 L CB 0.638 42.721 42.059 0.040 0.000 1.103 114 L HN -0.136 nan 8.230 nan 0.000 0.542 115 R N 0.987 121.509 120.500 0.037 0.000 2.811 115 R HA 0.269 4.609 4.340 0.000 0.000 0.265 115 R C 0.504 176.817 176.300 0.022 0.000 1.026 115 R CA 0.188 56.303 56.100 0.025 0.000 1.142 115 R CB 0.739 31.053 30.300 0.024 0.000 1.027 115 R HN 0.339 nan 8.270 nan 0.000 0.465 116 A N 1.620 124.449 122.820 0.016 0.000 2.531 116 A HA -0.073 4.247 4.320 0.000 0.000 0.236 116 A C 0.123 177.717 177.584 0.017 0.000 1.062 116 A CA 0.072 52.118 52.037 0.015 0.000 0.760 116 A CB 0.017 19.024 19.000 0.011 0.000 0.995 116 A HN 0.601 nan 8.150 nan 0.000 0.501 117 D N 1.299 121.711 120.400 0.019 0.000 2.493 117 D HA 0.216 4.856 4.640 0.000 0.000 0.235 117 D C 1.007 177.317 176.300 0.017 0.000 1.117 117 D CA -0.333 53.679 54.000 0.020 0.000 0.930 117 D CB 0.123 40.938 40.800 0.024 0.000 1.010 117 D HN 0.476 nan 8.370 nan 0.000 0.514 118 R N 2.124 122.633 120.500 0.014 0.000 2.397 118 R HA -0.104 4.236 4.340 0.000 0.000 0.213 118 R C 1.587 177.894 176.300 0.011 0.000 1.102 118 R CA 0.628 56.735 56.100 0.012 0.000 1.040 118 R CB 0.256 30.561 30.300 0.010 0.000 0.844 118 R HN 0.388 nan 8.270 nan 0.000 0.478 119 K N 1.003 121.410 120.400 0.013 0.000 2.063 119 K HA -0.041 4.279 4.320 0.000 0.000 0.204 119 K C 1.556 178.164 176.600 0.013 0.000 1.039 119 K CA 0.649 56.943 56.287 0.012 0.000 0.957 119 K CB 0.230 32.737 32.500 0.012 0.000 0.764 119 K HN 0.014 nan 8.250 nan 0.000 0.447 120 R N 0.322 120.832 120.500 0.016 0.000 2.323 120 R HA 0.093 4.433 4.340 0.000 0.000 0.198 120 R C 1.881 178.192 176.300 0.019 0.000 0.988 120 R CA 0.298 56.409 56.100 0.018 0.000 1.041 120 R CB 0.092 30.406 30.300 0.024 0.000 0.926 120 R HN 0.316 nan 8.270 nan 0.000 0.476 121 I N 0.091 120.671 120.570 0.017 0.000 2.947 121 I HA -0.109 4.061 4.170 0.000 0.000 0.263 121 I C 1.151 177.275 176.117 0.012 0.000 1.130 121 I CA 0.661 61.970 61.300 0.016 0.000 1.448 121 I CB 0.277 38.286 38.000 0.015 0.000 1.222 121 I HN 0.008 nan 8.210 nan 0.000 0.453 122 D N 0.821 121.227 120.400 0.010 0.000 2.178 122 D HA -0.249 4.391 4.640 0.000 0.000 0.201 122 D C 1.833 178.138 176.300 0.008 0.000 0.980 122 D CA 1.247 55.252 54.000 0.008 0.000 0.842 122 D CB -0.159 40.645 40.800 0.007 0.000 0.948 122 D HN 0.567 nan 8.370 nan 0.000 0.472 123 Q N 0.000 119.806 119.800 0.009 0.000 2.415 123 Q HA -0.001 4.339 4.340 0.000 0.000 0.206 123 Q C 0.350 176.355 176.000 0.008 0.000 0.946 123 Q CA 0.628 56.436 55.803 0.008 0.000 0.951 123 Q CB 0.400 29.142 28.738 0.007 0.000 1.026 123 Q HN -0.008 nan 8.270 nan 0.000 0.510 124 D N 0.301 120.708 120.400 0.010 0.000 2.431 124 D HA 0.067 4.707 4.640 0.000 0.000 0.235 124 D C 1.410 177.716 176.300 0.010 0.000 0.980 124 D CA 0.217 54.224 54.000 0.012 0.000 0.912 124 D CB 0.376 41.185 40.800 0.016 0.000 1.056 124 D HN 0.026 nan 8.370 nan 0.000 0.494 125 R N 0.423 120.928 120.500 0.009 0.000 2.339 125 R HA 0.215 4.555 4.340 0.000 0.000 0.199 125 R C 1.161 177.465 176.300 0.006 0.000 1.018 125 R CA 0.327 56.432 56.100 0.007 0.000 1.036 125 R CB -0.066 30.239 30.300 0.007 0.000 0.899 125 R HN 0.140 nan 8.270 nan 0.000 0.473 126 A N -0.074 122.749 122.820 0.006 0.000 2.055 126 A HA 0.287 4.607 4.320 0.000 0.000 0.205 126 A C 1.596 179.182 177.584 0.004 0.000 1.235 126 A CA 0.506 52.546 52.037 0.004 0.000 0.822 126 A CB 0.211 19.213 19.000 0.004 0.000 0.903 126 A HN 0.152 nan 8.150 nan 0.000 0.473 127 A N 0.896 123.719 122.820 0.005 0.000 2.346 127 A HA 0.318 4.638 4.320 0.000 0.000 0.242 127 A C 1.137 178.723 177.584 0.004 0.000 1.323 127 A CA 0.929 52.969 52.037 0.004 0.000 0.940 127 A CB -0.599 18.404 19.000 0.004 0.000 0.943 127 A HN 0.545 nan 8.150 nan 0.000 0.501 128 E N -0.815 119.387 120.200 0.004 0.000 2.364 128 E HA 0.057 4.407 4.350 0.000 0.000 0.196 128 E C 0.844 177.445 176.600 0.003 0.000 0.990 128 E CA -0.134 56.269 56.400 0.004 0.000 0.886 128 E CB -0.428 29.275 29.700 0.005 0.000 0.866 128 E HN 0.211 nan 8.360 nan 0.000 0.493 129 R N 2.013 122.514 120.500 0.002 0.000 2.267 129 R HA -0.209 4.131 4.340 0.000 0.000 0.198 129 R C -0.966 175.335 176.300 0.001 0.000 0.687 129 R CA 0.595 56.696 56.100 0.001 0.000 0.624 129 R CB -1.793 28.507 30.300 0.001 0.000 1.786 129 R HN 0.353 nan 8.270 nan 0.000 0.533 130 A N 4.094 126.915 122.820 0.002 0.000 3.056 130 A HA 0.679 4.999 4.320 0.000 0.000 0.328 130 A C 0.201 177.786 177.584 0.001 0.000 1.233 130 A CA -0.023 52.016 52.037 0.002 0.000 0.965 130 A CB 0.340 19.342 19.000 0.002 0.000 1.123 130 A HN 0.933 nan 8.150 nan 0.000 0.502 131 A N 1.641 124.461 122.820 0.001 0.000 2.527 131 A HA 0.423 4.743 4.320 0.000 0.000 0.313 131 A C 0.617 178.202 177.584 0.001 0.000 1.410 131 A CA -0.432 51.605 52.037 0.001 0.000 1.060 131 A CB -0.302 18.698 19.000 0.000 0.000 1.137 131 A HN 0.615 nan 8.150 nan 0.000 0.542 132 K N 1.390 121.791 120.400 0.001 0.000 2.668 132 K HA -0.042 4.279 4.320 0.000 0.000 0.204 132 K C 1.140 177.740 176.600 0.001 0.000 1.016 132 K CA 0.386 56.673 56.287 0.001 0.000 1.131 132 K CB 0.025 32.526 32.500 0.001 0.000 0.891 132 K HN 0.846 nan 8.250 nan 0.000 0.499 133 E N 1.524 121.725 120.200 0.000 0.000 2.463 133 E HA -0.165 4.185 4.350 0.000 0.000 0.201 133 E C -0.051 176.549 176.600 -0.000 0.000 1.045 133 E CA 0.194 56.594 56.400 0.000 0.000 0.872 133 E CB 0.173 29.873 29.700 -0.000 0.000 0.797 133 E HN 0.181 nan 8.360 nan 0.000 0.538 134 E N 0.624 120.824 120.200 -0.000 0.000 2.614 134 E HA 0.013 4.363 4.350 0.000 0.000 0.245 134 E C -0.809 175.791 176.600 -0.000 0.000 1.039 134 E CA 0.959 57.359 56.400 -0.000 0.000 0.948 134 E CB -0.139 29.561 29.700 -0.000 0.000 0.937 134 E HN 0.288 nan 8.360 nan 0.000 0.498 135 A N 4.533 127.353 122.820 -0.000 0.000 3.364 135 A HA -0.097 4.223 4.320 0.000 0.000 0.262 135 A C 0.434 178.018 177.584 -0.000 0.000 1.301 135 A CA 0.759 52.796 52.037 -0.000 0.000 0.745 135 A CB -1.881 17.119 19.000 -0.000 0.000 1.039 135 A HN 0.544 nan 8.150 nan 0.000 0.428 136 Q N -0.801 118.999 119.800 -0.000 0.000 1.892 136 Q HA 0.327 4.667 4.340 0.000 0.000 0.200 136 Q C 0.260 176.260 176.000 -0.001 0.000 0.726 136 Q CA 1.575 57.378 55.803 -0.000 0.000 0.853 136 Q CB 0.453 29.191 28.738 -0.000 0.000 1.211 136 Q HN 0.773 nan 8.270 nan 0.000 0.420 137 K N 0.000 120.400 120.400 -0.001 0.000 2.780 137 K HA 0.000 4.320 4.320 0.000 0.000 0.191 137 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 137 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543