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 2vh2_1_B DATA FIRST_RESID 55 DATA SEQUENCE RLPLSKLVVT GERHYTTNDD IRQAILSLGA PGTFMTQDVN IIQQQIERLP DATA SEQUENCE WIQQASVRKQ WPDELKIHLV EYVPFARWND LHMVDEQGRS FSVPSERVGK DATA SEQUENCE QKLPLLYGPE GSEQDVLEGY RAINKVLAAN KYQLKMVAMS ARHSWQLALD DATA SEQUENCE NDVRLELGRD DRMGRLQRFI ELYPMLQQXX XKRVSYVDLR YETGAAIGWA DATA SEQUENCE PVFIG 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 55 R HA 0.000 nan 4.340 nan 0.000 0.208 55 R C 0.000 176.297 176.300 -0.004 0.000 0.893 55 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 55 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 56 L N 1.049 122.269 121.223 -0.006 0.000 2.466 56 L HA 0.551 4.891 4.340 0.001 0.000 0.258 56 L C -2.199 174.665 176.870 -0.011 0.000 0.973 56 L CA -2.138 52.698 54.840 -0.007 0.000 0.826 56 L CB 2.545 44.601 42.059 -0.005 0.000 1.372 56 L HN 0.144 nan 8.230 nan 0.000 0.409 57 P HA 0.262 nan 4.420 nan 0.000 0.252 57 P C -0.707 176.582 177.300 -0.018 0.000 1.635 57 P CA 0.517 63.608 63.100 -0.015 0.000 1.206 57 P CB 0.037 31.730 31.700 -0.011 0.000 1.911 58 L N -0.533 120.677 121.223 -0.022 0.000 2.563 58 L HA 0.533 4.873 4.340 0.001 0.000 0.255 58 L C 0.279 177.127 176.870 -0.037 0.000 1.444 58 L CA -0.878 53.947 54.840 -0.025 0.000 1.526 58 L CB 0.910 42.957 42.059 -0.019 0.000 1.929 58 L HN -0.133 nan 8.230 nan 0.000 0.563 59 S N -0.173 115.504 115.700 -0.039 0.000 2.503 59 S HA 0.495 4.966 4.470 0.001 0.000 0.301 59 S C -0.937 173.636 174.600 -0.045 0.000 1.087 59 S CA -0.905 57.263 58.200 -0.052 0.000 1.042 59 S CB 1.850 65.015 63.200 -0.058 0.000 1.043 59 S HN 0.177 nan 8.310 nan 0.000 0.489 60 K N 1.278 121.648 120.400 -0.051 0.000 2.107 60 K HA 0.537 4.858 4.320 0.001 0.000 0.251 60 K C -0.963 175.613 176.600 -0.040 0.000 1.012 60 K CA -0.512 55.751 56.287 -0.039 0.000 0.920 60 K CB 0.318 32.795 32.500 -0.038 0.000 1.033 60 K HN 0.374 nan 8.250 nan 0.000 0.478 61 L N 0.786 121.991 121.223 -0.029 0.000 2.404 61 L HA 0.283 4.624 4.340 0.001 0.000 0.272 61 L C -0.580 176.278 176.870 -0.019 0.000 0.980 61 L CA -0.609 54.215 54.840 -0.027 0.000 0.836 61 L CB 1.753 43.799 42.059 -0.023 0.000 1.238 61 L HN 0.131 nan 8.230 nan 0.000 0.408 62 V N 4.389 124.292 119.914 -0.019 0.000 2.304 62 V HA 0.345 4.465 4.120 0.001 0.000 0.262 62 V C 0.048 176.141 176.094 -0.001 0.000 1.061 62 V CA -0.559 61.736 62.300 -0.009 0.000 0.872 62 V CB 1.151 32.969 31.823 -0.008 0.000 1.077 62 V HN 0.467 nan 8.190 nan 0.000 0.480 63 V N 4.259 124.174 119.914 0.001 0.000 2.427 63 V HA 0.676 4.797 4.120 0.001 0.000 0.286 63 V C 0.395 176.497 176.094 0.014 0.000 1.034 63 V CA -0.370 61.932 62.300 0.002 0.000 0.893 63 V CB 1.601 33.421 31.823 -0.006 0.000 0.982 63 V HN 0.903 nan 8.190 nan 0.000 0.452 64 T N 0.784 115.355 114.554 0.029 0.000 2.881 64 T HA 0.905 5.255 4.350 0.001 0.000 0.290 64 T C -0.120 174.576 174.700 -0.005 0.000 1.000 64 T CA -0.033 62.105 62.100 0.064 0.000 0.978 64 T CB 1.628 70.591 68.868 0.158 0.000 0.997 64 T HN 1.812 nan 8.240 nan 0.000 0.443 65 G N 1.554 110.346 108.800 -0.014 0.000 2.361 65 G HA2 0.129 4.090 3.960 0.001 0.000 0.331 65 G HA3 0.129 4.090 3.960 0.001 0.000 0.331 65 G C -1.079 173.797 174.900 -0.040 0.000 1.324 65 G CA -1.034 44.016 45.100 -0.084 0.000 0.984 65 G HN 0.771 nan 8.290 nan 0.000 0.586 66 E N 0.923 121.106 120.200 -0.029 0.000 2.222 66 E HA 0.111 4.461 4.350 0.001 0.000 0.312 66 E C 0.391 177.010 176.600 0.032 0.000 1.263 66 E CA -0.175 56.229 56.400 0.006 0.000 1.356 66 E CB -0.105 29.613 29.700 0.031 0.000 1.180 66 E HN 0.318 nan 8.360 nan 0.000 0.494 67 R N 1.039 121.550 120.500 0.018 0.000 2.637 67 R HA -0.063 4.278 4.340 0.001 0.000 0.331 67 R C 0.748 177.067 176.300 0.033 0.000 1.166 67 R CA 0.320 56.452 56.100 0.053 0.000 0.993 67 R CB -0.243 30.075 30.300 0.030 0.000 1.012 67 R HN 0.470 nan 8.270 nan 0.000 0.461 68 H N 0.778 119.821 119.070 -0.045 0.000 2.460 68 H HA 0.059 4.616 4.556 0.001 0.000 0.297 68 H C 0.634 175.778 175.328 -0.307 0.000 1.023 68 H CA 0.717 56.628 56.048 -0.230 0.000 1.321 68 H CB 0.484 30.009 29.762 -0.395 0.000 1.455 68 H HN 0.550 nan 8.280 nan 0.000 0.539 69 Y N -0.237 120.191 120.300 0.213 0.000 2.498 69 Y HA 0.219 4.770 4.550 0.001 0.000 0.259 69 Y C 0.507 176.494 175.900 0.145 0.000 1.086 69 Y CA 0.080 58.165 58.100 -0.026 0.000 1.287 69 Y CB 0.491 38.596 38.460 -0.592 0.000 1.146 69 Y HN -0.030 nan 8.280 nan 0.000 0.523 70 T N 1.392 116.258 114.554 0.521 0.000 2.794 70 T HA 0.259 4.610 4.350 0.001 0.000 0.296 70 T C 0.131 174.975 174.700 0.240 0.000 0.949 70 T CA -0.071 62.318 62.100 0.481 0.000 1.101 70 T CB 0.865 69.962 68.868 0.382 0.000 0.905 70 T HN -0.059 nan 8.240 nan 0.000 0.516 71 T N 3.329 118.013 114.554 0.216 0.000 2.829 71 T HA 0.177 4.528 4.350 0.001 0.000 0.282 71 T C 1.655 176.410 174.700 0.091 0.000 0.990 71 T CA -0.848 61.325 62.100 0.121 0.000 1.028 71 T CB 0.957 69.888 68.868 0.105 0.000 0.951 71 T HN 0.728 nan 8.240 nan 0.000 0.460 72 N N 2.700 121.434 118.700 0.055 0.000 2.096 72 N HA -0.259 4.482 4.740 0.001 0.000 0.195 72 N C 1.369 176.899 175.510 0.035 0.000 1.017 72 N CA 1.721 54.792 53.050 0.034 0.000 0.870 72 N CB -0.165 38.334 38.487 0.020 0.000 1.024 72 N HN 0.631 nan 8.380 nan 0.000 0.434 73 D N 0.233 120.659 120.400 0.042 0.000 2.224 73 D HA -0.133 4.508 4.640 0.001 0.000 0.205 73 D C 0.530 176.862 176.300 0.053 0.000 0.965 73 D CA 0.818 54.842 54.000 0.040 0.000 0.852 73 D CB -0.258 40.566 40.800 0.039 0.000 0.947 73 D HN 0.249 nan 8.370 nan 0.000 0.494 74 D N -0.287 120.163 120.400 0.083 0.000 2.265 74 D HA -0.094 4.546 4.640 0.001 0.000 0.208 74 D C 1.863 178.194 176.300 0.051 0.000 0.977 74 D CA 0.704 54.768 54.000 0.108 0.000 0.871 74 D CB 0.127 41.049 40.800 0.203 0.000 0.925 74 D HN 0.411 nan 8.370 nan 0.000 0.485 75 I N -0.782 119.807 120.570 0.030 0.000 2.685 75 I HA 0.018 4.189 4.170 0.001 0.000 0.251 75 I C 2.269 178.384 176.117 -0.004 0.000 1.102 75 I CA -0.003 61.296 61.300 -0.002 0.000 1.442 75 I CB -0.079 37.915 38.000 -0.010 0.000 1.194 75 I HN -0.223 nan 8.210 nan 0.000 0.448 76 R N 0.912 121.414 120.500 0.003 0.000 2.139 76 R HA -0.211 4.130 4.340 0.001 0.000 0.243 76 R C 2.065 178.367 176.300 0.002 0.000 1.145 76 R CA 1.482 57.582 56.100 -0.000 0.000 0.976 76 R CB -0.005 30.297 30.300 0.004 0.000 0.866 76 R HN 0.316 nan 8.270 nan 0.000 0.449 77 Q N -1.061 118.745 119.800 0.010 0.000 2.432 77 Q HA 0.075 4.416 4.340 0.001 0.000 0.205 77 Q C 1.521 177.525 176.000 0.005 0.000 0.945 77 Q CA 1.073 56.884 55.803 0.013 0.000 0.924 77 Q CB 0.751 29.504 28.738 0.026 0.000 1.016 77 Q HN 0.458 nan 8.270 nan 0.000 0.503 78 A N -0.107 122.710 122.820 -0.004 0.000 2.044 78 A HA 0.008 4.329 4.320 0.001 0.000 0.213 78 A C 1.922 179.493 177.584 -0.021 0.000 1.169 78 A CA 0.238 52.264 52.037 -0.018 0.000 0.724 78 A CB -0.046 18.930 19.000 -0.039 0.000 0.840 78 A HN 0.250 nan 8.150 nan 0.000 0.463 79 I N -0.835 119.724 120.570 -0.018 0.000 2.277 79 I HA -0.047 4.124 4.170 0.001 0.000 0.243 79 I C 1.871 177.982 176.117 -0.011 0.000 1.094 79 I CA 0.834 62.123 61.300 -0.018 0.000 1.393 79 I CB -0.190 37.797 38.000 -0.020 0.000 1.078 79 I HN 0.219 nan 8.210 nan 0.000 0.417 80 L N 0.367 121.586 121.223 -0.007 0.000 2.447 80 L HA -0.149 4.191 4.340 0.001 0.000 0.225 80 L C 2.338 179.208 176.870 -0.001 0.000 1.148 80 L CA 1.423 56.261 54.840 -0.003 0.000 0.808 80 L CB -1.001 41.058 42.059 0.000 0.000 0.928 80 L HN 0.206 nan 8.230 nan 0.000 0.448 81 S N -0.663 115.035 115.700 -0.003 0.000 2.469 81 S HA 0.005 4.476 4.470 0.001 0.000 0.238 81 S C 0.604 175.202 174.600 -0.002 0.000 0.998 81 S CA 0.499 58.698 58.200 -0.002 0.000 0.957 81 S CB -0.178 63.018 63.200 -0.006 0.000 0.764 81 S HN 0.130 nan 8.310 nan 0.000 0.514 82 L N 1.534 122.756 121.223 -0.003 0.000 2.316 82 L HA 0.418 4.759 4.340 0.001 0.000 0.280 82 L C 0.734 177.605 176.870 0.002 0.000 1.006 82 L CA -0.144 54.695 54.840 -0.001 0.000 0.836 82 L CB 0.349 42.407 42.059 -0.002 0.000 1.221 82 L HN 0.041 nan 8.230 nan 0.000 0.418 83 G N 3.280 112.081 108.800 0.003 0.000 2.624 83 G HA2 0.339 4.299 3.960 0.001 0.000 0.292 83 G HA3 0.339 4.299 3.960 0.001 0.000 0.292 83 G C 0.229 175.133 174.900 0.006 0.000 0.777 83 G CA 0.180 45.283 45.100 0.004 0.000 1.883 83 G HN 0.757 nan 8.290 nan 0.000 0.505 84 A N 4.120 126.944 122.820 0.007 0.000 2.876 84 A HA 0.620 4.941 4.320 0.001 0.000 0.309 84 A C -2.454 175.137 177.584 0.012 0.000 1.168 84 A CA -1.049 50.994 52.037 0.011 0.000 0.762 84 A CB 1.117 20.125 19.000 0.013 0.000 1.262 84 A HN 0.432 nan 8.150 nan 0.000 0.435 85 P HA 0.503 nan 4.420 nan 0.000 0.267 85 P C 0.294 177.604 177.300 0.016 0.000 1.209 85 P CA 0.568 63.674 63.100 0.010 0.000 0.763 85 P CB 1.147 32.851 31.700 0.007 0.000 0.816 86 G N 0.926 109.737 108.800 0.018 0.000 1.788 86 G HA2 0.098 4.059 3.960 0.001 0.000 0.267 86 G HA3 0.098 4.059 3.960 0.001 0.000 0.267 86 G C 0.578 175.504 174.900 0.044 0.000 1.786 86 G CA -0.547 44.572 45.100 0.032 0.000 0.915 86 G HN 0.309 nan 8.290 nan 0.000 0.625 87 T N 1.225 115.797 114.554 0.031 0.000 2.760 87 T HA -0.143 4.207 4.350 0.001 0.000 0.269 87 T C 1.056 175.822 174.700 0.110 0.000 1.047 87 T CA 2.164 64.276 62.100 0.019 0.000 1.139 87 T CB -0.064 68.784 68.868 -0.033 0.000 0.855 87 T HN 1.124 nan 8.240 nan 0.000 0.471 88 F N -1.473 118.444 119.950 -0.055 0.000 2.769 88 F HA 0.278 4.806 4.527 0.001 0.000 0.310 88 F C 0.605 176.417 175.800 0.020 0.000 1.223 88 F CA -0.658 57.327 58.000 -0.024 0.000 0.884 88 F CB -0.506 38.467 39.000 -0.046 0.000 1.562 88 F HN -0.045 nan 8.300 nan 0.000 0.486 89 M N 1.174 120.904 119.600 0.218 0.000 5.660 89 M HA -0.071 4.409 4.480 0.001 0.000 0.323 89 M C 0.316 176.714 176.300 0.164 0.000 1.052 89 M CA 2.380 57.748 55.300 0.115 0.000 0.972 89 M CB -0.178 32.465 32.600 0.073 0.000 0.875 89 M HN 0.164 nan 8.290 nan 0.000 0.869 90 T N 1.901 116.526 114.554 0.118 0.000 3.336 90 T HA 0.294 4.644 4.350 0.001 0.000 0.384 90 T C -1.038 173.727 174.700 0.107 0.000 1.704 90 T CA -0.424 61.746 62.100 0.118 0.000 1.334 90 T CB -0.100 68.808 68.868 0.067 0.000 1.131 90 T HN 0.369 nan 8.240 nan 0.000 0.684 91 Q N 3.380 123.263 119.800 0.138 0.000 2.431 91 Q HA 0.179 4.519 4.340 0.001 0.000 0.249 91 Q C -0.455 175.572 176.000 0.045 0.000 1.025 91 Q CA -0.547 55.299 55.803 0.071 0.000 0.835 91 Q CB 1.371 30.139 28.738 0.049 0.000 1.207 91 Q HN 0.669 nan 8.270 nan 0.000 0.490 92 D N 1.425 121.844 120.400 0.032 0.000 2.277 92 D HA 0.029 4.670 4.640 0.001 0.000 0.249 92 D C 1.375 177.673 176.300 -0.003 0.000 1.134 92 D CA -0.413 53.598 54.000 0.019 0.000 0.863 92 D CB 1.821 42.634 40.800 0.021 0.000 1.143 92 D HN 0.262 nan 8.370 nan 0.000 0.458 93 V N 1.904 121.809 119.914 -0.015 0.000 2.231 93 V HA -0.389 3.732 4.120 0.001 0.000 0.250 93 V C 1.818 177.899 176.094 -0.023 0.000 1.058 93 V CA 1.741 64.025 62.300 -0.027 0.000 1.022 93 V CB -1.126 30.679 31.823 -0.030 0.000 0.640 93 V HN 0.535 nan 8.190 nan 0.000 0.445 94 N N 0.604 119.294 118.700 -0.016 0.000 2.242 94 N HA -0.209 4.532 4.740 0.001 0.000 0.193 94 N C 1.749 177.248 175.510 -0.018 0.000 1.000 94 N CA 2.427 55.467 53.050 -0.016 0.000 0.885 94 N CB -0.473 38.008 38.487 -0.010 0.000 0.988 94 N HN 0.632 nan 8.380 nan 0.000 0.444 95 I N 0.592 121.153 120.570 -0.015 0.000 2.296 95 I HA -0.133 4.038 4.170 0.001 0.000 0.242 95 I C 2.043 178.146 176.117 -0.023 0.000 1.087 95 I CA 0.547 61.838 61.300 -0.015 0.000 1.393 95 I CB -0.118 37.878 38.000 -0.007 0.000 1.093 95 I HN -0.016 nan 8.210 nan 0.000 0.421 96 I N 0.363 120.917 120.570 -0.026 0.000 2.076 96 I HA -0.355 3.816 4.170 0.001 0.000 0.237 96 I C 2.659 178.749 176.117 -0.044 0.000 1.059 96 I CA 1.530 62.810 61.300 -0.034 0.000 1.317 96 I CB -0.838 37.139 38.000 -0.038 0.000 1.037 96 I HN 0.275 nan 8.210 nan 0.000 0.398 97 Q N 0.594 120.367 119.800 -0.045 0.000 2.082 97 Q HA -0.372 3.969 4.340 0.001 0.000 0.211 97 Q C 2.278 178.242 176.000 -0.059 0.000 1.002 97 Q CA 2.633 58.404 55.803 -0.054 0.000 0.868 97 Q CB -0.160 28.551 28.738 -0.045 0.000 0.931 97 Q HN 0.438 nan 8.270 nan 0.000 0.414 98 Q N 0.573 120.346 119.800 -0.046 0.000 1.956 98 Q HA -0.243 4.097 4.340 0.001 0.000 0.208 98 Q C 0.736 176.705 176.000 -0.051 0.000 0.998 98 Q CA 1.958 57.735 55.803 -0.043 0.000 0.855 98 Q CB -0.129 28.592 28.738 -0.030 0.000 0.928 98 Q HN 0.228 nan 8.270 nan 0.000 0.418 99 Q N -0.403 119.370 119.800 -0.045 0.000 3.151 99 Q HA 0.129 4.470 4.340 0.001 0.000 0.277 99 Q C -0.120 175.840 176.000 -0.068 0.000 1.343 99 Q CA 0.351 56.126 55.803 -0.048 0.000 0.925 99 Q CB -0.212 28.505 28.738 -0.033 0.000 1.771 99 Q HN 0.560 nan 8.270 nan 0.000 0.514 100 I N -1.030 119.484 120.570 -0.094 0.000 5.090 100 I HA -0.037 4.134 4.170 0.001 0.000 0.392 100 I C 0.448 176.459 176.117 -0.177 0.000 0.890 100 I CA 0.388 61.609 61.300 -0.133 0.000 1.597 100 I CB -0.023 37.912 38.000 -0.109 0.000 2.741 100 I HN 0.373 nan 8.210 nan 0.000 0.858 101 E N 2.148 122.264 120.200 -0.140 0.000 4.191 101 E HA 0.091 4.442 4.350 0.001 0.000 0.576 101 E C 1.091 177.599 176.600 -0.153 0.000 0.354 101 E CA 0.597 56.908 56.400 -0.149 0.000 3.711 101 E CB 0.018 29.657 29.700 -0.102 0.000 2.371 101 E HN 0.138 nan 8.360 nan 0.000 0.331 102 R N 0.329 120.772 120.500 -0.095 0.000 2.482 102 R HA -0.134 4.207 4.340 0.001 0.000 0.219 102 R C 1.530 177.814 176.300 -0.026 0.000 1.266 102 R CA 0.222 56.304 56.100 -0.031 0.000 1.251 102 R CB -0.847 29.454 30.300 0.002 0.000 0.772 102 R HN 0.316 nan 8.270 nan 0.000 0.497 103 L N 0.179 121.350 121.223 -0.087 0.000 2.185 103 L HA 0.064 4.405 4.340 0.001 0.000 0.198 103 L C -0.431 176.380 176.870 -0.098 0.000 1.079 103 L CA 0.337 55.129 54.840 -0.080 0.000 0.780 103 L CB -1.178 40.821 42.059 -0.099 0.000 0.955 103 L HN 0.208 nan 8.230 nan 0.000 0.462 104 P HA -0.065 nan 4.420 nan 0.000 0.195 104 P C 0.168 177.470 177.300 0.002 0.000 1.172 104 P CA 1.067 63.977 63.100 -0.318 0.000 0.850 104 P CB -0.014 30.947 31.700 -1.232 0.000 0.699 105 W N -2.367 118.984 121.300 0.085 0.000 1.762 105 W HA 0.492 5.152 4.660 0.001 0.000 0.260 105 W C -0.675 175.898 176.519 0.090 0.000 0.846 105 W CA -0.491 56.944 57.345 0.150 0.000 1.326 105 W CB -1.066 28.424 29.460 0.050 0.000 1.010 105 W HN -0.303 nan 8.180 nan 0.000 0.482 106 I N 2.685 123.006 120.570 -0.416 0.000 2.428 106 I HA 0.118 4.288 4.170 0.001 0.000 0.289 106 I C 1.858 177.674 176.117 -0.502 0.000 1.019 106 I CA 0.033 61.071 61.300 -0.437 0.000 1.351 106 I CB 1.258 38.993 38.000 -0.442 0.000 1.412 106 I HN 0.156 nan 8.210 nan 0.000 0.513 107 Q N 4.517 123.847 119.800 -0.784 0.000 2.013 107 Q HA 0.038 4.378 4.340 0.001 0.000 0.195 107 Q C 0.223 176.005 176.000 -0.364 0.000 0.974 107 Q CA 1.206 56.502 55.803 -0.845 0.000 0.826 107 Q CB 0.411 28.540 28.738 -1.014 0.000 0.895 107 Q HN 0.752 nan 8.270 nan 0.000 0.448 108 Q N -0.355 119.268 119.800 -0.295 0.000 2.271 108 Q HA 0.624 4.965 4.340 0.001 0.000 0.268 108 Q C -1.982 173.925 176.000 -0.154 0.000 1.021 108 Q CA -0.450 55.250 55.803 -0.173 0.000 0.802 108 Q CB 2.068 30.733 28.738 -0.122 0.000 1.282 108 Q HN 0.210 nan 8.270 nan 0.000 0.431 109 A N 2.338 125.085 122.820 -0.120 0.000 2.430 109 A HA 0.930 5.251 4.320 0.001 0.000 0.300 109 A C -1.092 176.468 177.584 -0.040 0.000 1.124 109 A CA -0.592 51.385 52.037 -0.100 0.000 0.766 109 A CB 2.398 21.321 19.000 -0.128 0.000 1.328 109 A HN 0.626 nan 8.150 nan 0.000 0.424 110 S N -0.883 114.816 115.700 -0.002 0.000 2.541 110 S HA 0.680 5.150 4.470 0.001 0.000 0.280 110 S C -1.161 173.438 174.600 -0.001 0.000 1.112 110 S CA -0.427 57.778 58.200 0.010 0.000 0.925 110 S CB 1.794 65.022 63.200 0.046 0.000 1.067 110 S HN 0.829 nan 8.310 nan 0.000 0.479 111 V N 3.288 123.190 119.914 -0.021 0.000 2.709 111 V HA 0.741 4.862 4.120 0.001 0.000 0.308 111 V C -0.422 175.644 176.094 -0.045 0.000 1.062 111 V CA -0.935 61.344 62.300 -0.035 0.000 0.901 111 V CB 1.846 33.641 31.823 -0.047 0.000 1.003 111 V HN 0.957 nan 8.190 nan 0.000 0.425 112 R N 2.642 123.107 120.500 -0.057 0.000 2.698 112 R HA 0.706 5.047 4.340 0.001 0.000 0.275 112 R C -1.445 174.787 176.300 -0.112 0.000 1.001 112 R CA -1.078 54.977 56.100 -0.075 0.000 0.896 112 R CB 2.428 32.698 30.300 -0.051 0.000 1.218 112 R HN 0.693 nan 8.270 nan 0.000 0.462 113 K N 2.375 122.666 120.400 -0.181 0.000 2.159 113 K HA 0.314 4.635 4.320 0.001 0.000 0.266 113 K C -0.644 175.837 176.600 -0.198 0.000 0.975 113 K CA -1.031 55.098 56.287 -0.264 0.000 0.865 113 K CB 1.824 34.009 32.500 -0.526 0.000 1.087 113 K HN 0.439 nan 8.250 nan 0.000 0.446 114 Q N 1.872 121.594 119.800 -0.129 0.000 2.222 114 Q HA 0.026 4.366 4.340 0.001 0.000 0.252 114 Q C 0.395 176.414 176.000 0.031 0.000 0.926 114 Q CA -0.539 55.255 55.803 -0.014 0.000 0.899 114 Q CB 1.639 30.372 28.738 -0.008 0.000 1.250 114 Q HN 0.896 nan 8.270 nan 0.000 0.441 115 W N 4.045 125.374 121.300 0.049 0.000 2.317 115 W HA -0.157 4.504 4.660 0.001 0.000 0.318 115 W C -1.138 175.461 176.519 0.134 0.000 1.227 115 W CA 1.914 59.347 57.345 0.146 0.000 1.269 115 W CB -1.207 28.330 29.460 0.129 0.000 1.155 115 W HN 0.602 nan 8.180 nan 0.000 0.484 116 P HA -0.211 nan 4.420 nan 0.000 0.211 116 P C 0.697 177.690 177.300 -0.511 0.000 1.181 116 P CA 3.069 65.813 63.100 -0.594 0.000 0.929 116 P CB -0.252 31.323 31.700 -0.207 0.000 0.789 117 D N -4.082 116.151 120.400 -0.277 0.000 2.559 117 D HA -0.038 4.602 4.640 0.001 0.000 0.431 117 D C -0.098 176.120 176.300 -0.138 0.000 1.221 117 D CA -0.056 53.826 54.000 -0.196 0.000 1.007 117 D CB -0.580 40.129 40.800 -0.152 0.000 1.539 117 D HN 0.379 nan 8.370 nan 0.000 0.407 118 E N 1.829 121.957 120.200 -0.119 0.000 2.354 118 E HA 0.453 4.804 4.350 0.001 0.000 0.269 118 E C -0.444 176.098 176.600 -0.097 0.000 1.036 118 E CA -0.486 55.861 56.400 -0.087 0.000 0.876 118 E CB 1.670 31.336 29.700 -0.057 0.000 1.009 118 E HN 0.139 nan 8.360 nan 0.000 0.416 119 L N 2.666 123.840 121.223 -0.081 0.000 2.305 119 L HA 0.326 4.667 4.340 0.001 0.000 0.284 119 L C -0.202 176.636 176.870 -0.053 0.000 1.013 119 L CA -1.198 53.592 54.840 -0.083 0.000 0.819 119 L CB 1.446 43.456 42.059 -0.081 0.000 1.227 119 L HN 0.531 nan 8.230 nan 0.000 0.417 120 K N 3.863 124.234 120.400 -0.047 0.000 2.219 120 K HA 0.385 4.705 4.320 0.001 0.000 0.280 120 K C -0.889 175.706 176.600 -0.007 0.000 1.104 120 K CA -0.094 56.181 56.287 -0.021 0.000 0.925 120 K CB 0.068 32.557 32.500 -0.019 0.000 1.261 120 K HN 0.340 nan 8.250 nan 0.000 0.445 121 I N 4.377 124.947 120.570 0.000 0.000 2.321 121 I HA 0.166 4.337 4.170 0.001 0.000 0.291 121 I C -0.410 175.734 176.117 0.045 0.000 0.998 121 I CA -0.306 60.997 61.300 0.005 0.000 1.227 121 I CB 1.103 39.089 38.000 -0.023 0.000 1.368 121 I HN 0.572 nan 8.210 nan 0.000 0.466 122 H N 8.048 127.091 119.070 -0.045 0.000 2.792 122 H HA 0.485 5.042 4.556 0.001 0.000 0.298 122 H C -1.657 173.639 175.328 -0.054 0.000 1.042 122 H CA -0.848 55.175 56.048 -0.042 0.000 1.300 122 H CB 0.898 30.636 29.762 -0.040 0.000 1.431 122 H HN 0.440 nan 8.280 nan 0.000 0.496 123 L N 3.537 124.527 121.223 -0.388 0.000 2.331 123 L HA 0.601 4.941 4.340 0.001 0.000 0.275 123 L C -0.503 176.127 176.870 -0.400 0.000 1.022 123 L CA -1.259 53.383 54.840 -0.329 0.000 0.812 123 L CB 1.370 43.313 42.059 -0.193 0.000 1.257 123 L HN 0.200 nan 8.230 nan 0.000 0.435 124 V N -1.042 118.687 119.914 -0.307 0.000 2.376 124 V HA 0.616 4.737 4.120 0.001 0.000 0.287 124 V C 0.048 175.984 176.094 -0.264 0.000 1.015 124 V CA -0.505 61.641 62.300 -0.257 0.000 0.834 124 V CB 0.460 32.155 31.823 -0.213 0.000 1.001 124 V HN 0.910 nan 8.190 nan 0.000 0.428 125 E N 2.906 123.017 120.200 -0.149 0.000 2.620 125 E HA 0.389 4.740 4.350 0.001 0.000 0.255 125 E C -1.162 175.303 176.600 -0.224 0.000 1.346 125 E CA -0.487 55.864 56.400 -0.081 0.000 1.013 125 E CB 0.836 30.680 29.700 0.241 0.000 1.131 125 E HN 0.773 nan 8.360 nan 0.000 0.608 126 Y N -0.140 120.053 120.300 -0.178 0.000 2.334 126 Y HA 0.246 4.796 4.550 0.001 0.000 0.328 126 Y C -0.021 175.757 175.900 -0.204 0.000 1.130 126 Y CA -0.664 57.158 58.100 -0.464 0.000 1.163 126 Y CB 1.549 39.116 38.460 -1.488 0.000 1.207 126 Y HN 0.128 nan 8.280 nan 0.000 0.471 127 V N 7.224 127.209 119.914 0.119 0.000 2.320 127 V HA 0.333 4.453 4.120 0.001 0.000 0.265 127 V C -2.212 174.097 176.094 0.359 0.000 1.048 127 V CA -2.491 59.927 62.300 0.196 0.000 0.865 127 V CB 0.487 32.383 31.823 0.122 0.000 1.043 127 V HN 0.553 nan 8.190 nan 0.000 0.474 128 P HA 0.086 nan 4.420 nan 0.000 0.271 128 P C -0.316 177.201 177.300 0.361 0.000 1.216 128 P CA 0.224 63.601 63.100 0.463 0.000 0.776 128 P CB 1.105 33.019 31.700 0.356 0.000 0.881 129 F N 2.046 122.076 119.950 0.134 0.000 2.815 129 F HA 0.521 5.049 4.527 0.001 0.000 0.328 129 F C -0.192 175.666 175.800 0.097 0.000 0.982 129 F CA 0.144 58.198 58.000 0.090 0.000 1.154 129 F CB 0.875 39.911 39.000 0.060 0.000 0.980 129 F HN 0.472 nan 8.300 nan 0.000 0.603 130 A N 1.069 123.898 122.820 0.015 0.000 2.582 130 A HA 0.529 4.850 4.320 0.001 0.000 0.297 130 A C -1.239 176.348 177.584 0.006 0.000 1.059 130 A CA -0.770 51.244 52.037 -0.038 0.000 0.705 130 A CB 0.987 19.995 19.000 0.014 0.000 1.279 130 A HN 0.092 nan 8.150 nan 0.000 0.404 131 R N 1.377 121.862 120.500 -0.025 0.000 2.340 131 R HA 0.093 4.434 4.340 0.001 0.000 0.300 131 R C 0.555 176.864 176.300 0.016 0.000 1.069 131 R CA -0.312 55.758 56.100 -0.051 0.000 0.984 131 R CB 0.813 31.041 30.300 -0.119 0.000 1.003 131 R HN 0.950 nan 8.270 nan 0.000 0.459 132 W N 4.224 125.404 121.300 -0.199 0.000 2.443 132 W HA -0.122 4.539 4.660 0.000 0.000 0.296 132 W C 0.152 176.492 176.519 -0.299 0.000 1.202 132 W CA 0.829 58.069 57.345 -0.174 0.000 1.312 132 W CB 0.414 29.835 29.460 -0.065 0.000 1.120 132 W HN 0.605 nan 8.180 nan 0.000 0.536 133 N N -1.510 116.936 118.700 -0.422 0.000 2.611 133 N HA 0.005 4.745 4.740 0.001 0.000 0.180 133 N C 0.190 175.392 175.510 -0.513 0.000 1.769 133 N CA 0.244 52.908 53.050 -0.643 0.000 1.349 133 N CB -0.260 37.950 38.487 -0.462 0.000 0.860 133 N HN -0.157 nan 8.380 nan 0.000 0.711 134 D N -0.250 120.011 120.400 -0.233 0.000 2.401 134 D HA 0.293 4.933 4.640 0.001 0.000 0.269 134 D C 0.531 176.795 176.300 -0.060 0.000 1.117 134 D CA 0.172 54.093 54.000 -0.131 0.000 0.829 134 D CB 1.779 42.549 40.800 -0.051 0.000 1.350 134 D HN 0.071 nan 8.370 nan 0.000 0.529 135 L N 0.787 121.998 121.223 -0.018 0.000 3.168 135 L HA 0.233 4.573 4.340 0.001 0.000 0.277 135 L C -0.201 176.786 176.870 0.195 0.000 1.245 135 L CA 0.097 54.969 54.840 0.053 0.000 1.035 135 L CB 0.390 42.484 42.059 0.059 0.000 1.399 135 L HN -0.110 nan 8.230 nan 0.000 0.580 136 H N -0.594 118.424 119.070 -0.087 0.000 2.949 136 H HA 0.757 5.313 4.556 0.001 0.000 0.310 136 H C -0.858 174.352 175.328 -0.198 0.000 1.405 136 H CA -0.472 55.520 56.048 -0.093 0.000 1.253 136 H CB 1.986 31.795 29.762 0.078 0.000 1.932 136 H HN -0.146 nan 8.280 nan 0.000 0.602 137 M N 0.446 119.859 119.600 -0.312 0.000 2.643 137 M HA 0.442 4.922 4.480 0.001 0.000 0.276 137 M C -1.786 174.132 176.300 -0.637 0.000 1.200 137 M CA -0.605 54.374 55.300 -0.535 0.000 0.863 137 M CB 2.763 34.822 32.600 -0.901 0.000 1.711 137 M HN 0.331 nan 8.290 nan 0.000 0.492 138 V N 1.067 120.778 119.914 -0.338 0.000 3.181 138 V HA 0.817 4.938 4.120 0.001 0.000 0.308 138 V C -2.110 174.089 176.094 0.175 0.000 1.214 138 V CA -0.328 61.904 62.300 -0.113 0.000 1.053 138 V CB 2.604 34.368 31.823 -0.098 0.000 1.069 138 V HN 0.986 nan 8.190 nan 0.000 0.441 139 D N 0.636 121.186 120.400 0.251 0.000 2.493 139 D HA 0.378 5.019 4.640 0.001 0.000 0.239 139 D C 0.575 176.958 176.300 0.139 0.000 1.049 139 D CA -0.562 53.618 54.000 0.301 0.000 1.008 139 D CB 1.182 42.166 40.800 0.306 0.000 1.398 139 D HN 0.510 nan 8.370 nan 0.000 0.513 140 E N -0.513 119.628 120.200 -0.098 0.000 2.236 140 E HA -0.307 4.044 4.350 0.001 0.000 0.205 140 E C 1.297 177.768 176.600 -0.215 0.000 1.028 140 E CA 1.716 57.810 56.400 -0.510 0.000 0.827 140 E CB -0.011 29.312 29.700 -0.628 0.000 0.735 140 E HN 0.444 nan 8.360 nan 0.000 0.470 141 Q N -1.210 118.541 119.800 -0.082 0.000 2.187 141 Q HA 0.016 4.357 4.340 0.001 0.000 0.199 141 Q C 1.402 177.391 176.000 -0.019 0.000 0.957 141 Q CA 1.205 56.984 55.803 -0.039 0.000 0.857 141 Q CB 0.392 29.134 28.738 0.006 0.000 0.929 141 Q HN 0.429 nan 8.270 nan 0.000 0.453 142 G N -0.210 108.591 108.800 0.002 0.000 2.143 142 G HA2 -0.217 3.743 3.960 0.001 0.000 0.175 142 G HA3 -0.217 3.743 3.960 0.001 0.000 0.175 142 G C -0.282 174.580 174.900 -0.063 0.000 1.004 142 G CA -0.345 44.740 45.100 -0.025 0.000 0.671 142 G HN 0.137 nan 8.290 nan 0.000 0.512 143 R N 0.521 121.009 120.500 -0.021 0.000 2.532 143 R HA 0.636 4.976 4.340 0.001 0.000 0.272 143 R C 0.600 176.836 176.300 -0.106 0.000 1.032 143 R CA 0.306 56.369 56.100 -0.061 0.000 1.089 143 R CB 1.036 31.325 30.300 -0.019 0.000 1.098 143 R HN 0.432 nan 8.270 nan 0.000 0.526 144 S N 1.782 117.384 115.700 -0.164 0.000 2.475 144 S HA 0.734 5.205 4.470 0.001 0.000 0.298 144 S C -0.633 173.872 174.600 -0.157 0.000 1.119 144 S CA -0.798 57.276 58.200 -0.210 0.000 1.085 144 S CB 0.728 63.797 63.200 -0.218 0.000 1.028 144 S HN 0.524 nan 8.310 nan 0.000 0.489 145 F N -0.964 118.727 119.950 -0.432 0.000 2.719 145 F HA 0.815 5.343 4.527 0.001 0.000 0.309 145 F C -0.431 175.149 175.800 -0.367 0.000 1.138 145 F CA -0.935 56.822 58.000 -0.404 0.000 0.943 145 F CB 0.639 39.336 39.000 -0.504 0.000 1.304 145 F HN 0.694 nan 8.300 nan 0.000 0.445 146 S N 0.906 116.529 115.700 -0.129 0.000 2.753 146 S HA 0.937 5.408 4.470 0.001 0.000 0.302 146 S C -0.795 173.788 174.600 -0.028 0.000 1.104 146 S CA -0.417 57.657 58.200 -0.210 0.000 0.968 146 S CB 1.704 64.797 63.200 -0.179 0.000 1.278 146 S HN 2.140 nan 8.310 nan 0.000 0.549 147 V N 0.600 120.446 119.914 -0.113 0.000 2.827 147 V HA 0.353 4.474 4.120 0.001 0.000 0.250 147 V C -3.164 172.824 176.094 -0.177 0.000 1.755 147 V CA -1.247 60.912 62.300 -0.236 0.000 0.888 147 V CB 0.906 32.399 31.823 -0.550 0.000 1.303 147 V HN 0.922 nan 8.190 nan 0.000 0.470 148 P HA 0.195 nan 4.420 nan 0.000 0.264 148 P C 0.485 177.742 177.300 -0.071 0.000 1.183 148 P CA 0.373 63.429 63.100 -0.073 0.000 0.763 148 P CB 0.509 32.180 31.700 -0.049 0.000 0.807 149 S N 0.664 116.341 115.700 -0.038 0.000 3.054 149 S HA -0.014 4.456 4.470 0.001 0.000 0.243 149 S C 0.664 175.255 174.600 -0.015 0.000 1.013 149 S CA 0.029 58.213 58.200 -0.026 0.000 1.119 149 S CB -0.743 62.449 63.200 -0.015 0.000 0.838 149 S HN 0.479 nan 8.310 nan 0.000 0.505 150 E N 1.796 121.984 120.200 -0.020 0.000 4.213 150 E HA 0.198 4.549 4.350 0.001 0.000 0.562 150 E C 0.424 177.026 176.600 0.004 0.000 0.538 150 E CA -0.532 55.864 56.400 -0.006 0.000 3.571 150 E CB 0.194 29.889 29.700 -0.009 0.000 2.299 150 E HN 0.133 nan 8.360 nan 0.000 0.416 151 R N 1.510 122.016 120.500 0.011 0.000 3.657 151 R HA 0.073 4.414 4.340 0.001 0.000 0.220 151 R C 0.374 176.699 176.300 0.041 0.000 1.548 151 R CA 0.212 56.325 56.100 0.021 0.000 1.465 151 R CB -0.128 30.182 30.300 0.016 0.000 1.330 151 R HN 0.325 nan 8.270 nan 0.000 0.707 152 V N -2.568 117.380 119.914 0.056 0.000 3.570 152 V HA 0.352 4.472 4.120 0.001 0.000 0.193 152 V C 1.012 177.176 176.094 0.117 0.000 1.386 152 V CA 0.367 62.741 62.300 0.124 0.000 1.285 152 V CB -0.647 31.282 31.823 0.175 0.000 1.237 152 V HN 0.301 nan 8.190 nan 0.000 0.553 153 G N 1.966 110.808 108.800 0.070 0.000 2.346 153 G HA2 0.437 4.397 3.960 0.001 0.000 0.275 153 G HA3 0.437 4.397 3.960 0.001 0.000 0.275 153 G C -0.196 174.728 174.900 0.041 0.000 1.190 153 G CA 0.550 45.681 45.100 0.051 0.000 1.015 153 G HN 0.595 nan 8.290 nan 0.000 0.441 154 K N 1.146 121.573 120.400 0.046 0.000 3.152 154 K HA 0.226 4.546 4.320 0.001 0.000 0.206 154 K C -0.722 175.901 176.600 0.038 0.000 1.284 154 K CA -0.426 55.883 56.287 0.037 0.000 0.813 154 K CB -0.069 32.453 32.500 0.037 0.000 1.185 154 K HN 0.728 nan 8.250 nan 0.000 0.550 155 Q N 1.331 121.151 119.800 0.032 0.000 2.617 155 Q HA 0.320 4.660 4.340 0.001 0.000 0.270 155 Q C -1.321 174.694 176.000 0.024 0.000 0.967 155 Q CA -0.863 54.959 55.803 0.032 0.000 0.887 155 Q CB 0.922 29.685 28.738 0.042 0.000 1.516 155 Q HN 0.036 nan 8.270 nan 0.000 0.395 156 K N 2.547 122.961 120.400 0.023 0.000 2.237 156 K HA 0.261 4.582 4.320 0.001 0.000 0.283 156 K C -0.842 175.764 176.600 0.010 0.000 1.080 156 K CA 0.113 56.410 56.287 0.017 0.000 0.965 156 K CB 0.090 32.602 32.500 0.021 0.000 1.098 156 K HN 0.446 nan 8.250 nan 0.000 0.434 157 L N 5.165 126.387 121.223 -0.002 0.000 2.349 157 L HA 0.505 4.845 4.340 0.001 0.000 0.278 157 L C -2.465 174.382 176.870 -0.037 0.000 0.996 157 L CA -2.209 52.618 54.840 -0.021 0.000 0.825 157 L CB 1.747 43.798 42.059 -0.013 0.000 1.243 157 L HN 0.373 nan 8.230 nan 0.000 0.412 158 P HA -0.002 nan 4.420 nan 0.000 0.263 158 P C -1.026 176.244 177.300 -0.049 0.000 1.168 158 P CA 0.281 63.348 63.100 -0.055 0.000 0.759 158 P CB 0.378 32.086 31.700 0.013 0.000 0.782 159 L N 4.592 125.786 121.223 -0.049 0.000 2.265 159 L HA 0.350 4.691 4.340 0.001 0.000 0.289 159 L C -0.263 176.601 176.870 -0.009 0.000 1.033 159 L CA 0.043 54.855 54.840 -0.048 0.000 0.814 159 L CB 0.766 42.855 42.059 0.050 0.000 1.203 159 L HN 0.189 nan 8.230 nan 0.000 0.423 160 L N 4.667 125.861 121.223 -0.049 0.000 2.325 160 L HA 0.533 4.874 4.340 0.001 0.000 0.281 160 L C -0.664 176.126 176.870 -0.134 0.000 1.004 160 L CA -0.159 54.731 54.840 0.083 0.000 0.823 160 L CB 1.010 43.244 42.059 0.292 0.000 1.236 160 L HN 0.304 nan 8.230 nan 0.000 0.415 161 Y N 1.266 121.466 120.300 -0.166 0.000 2.567 161 Y HA 0.917 5.467 4.550 0.001 0.000 0.333 161 Y C 0.841 176.442 175.900 -0.498 0.000 1.106 161 Y CA -0.670 57.194 58.100 -0.394 0.000 1.157 161 Y CB 2.252 40.542 38.460 -0.283 0.000 1.277 161 Y HN 0.615 nan 8.280 nan 0.000 0.490 162 G N 0.423 108.917 108.800 -0.510 0.000 2.313 162 G HA2 0.364 4.325 3.960 0.001 0.000 0.296 162 G HA3 0.364 4.325 3.960 0.001 0.000 0.296 162 G C -3.246 171.409 174.900 -0.410 0.000 1.356 162 G CA -1.126 43.715 45.100 -0.430 0.000 0.833 162 G HN 0.382 nan 8.290 nan 0.000 0.552 163 P HA 0.314 nan 4.420 nan 0.000 0.279 163 P C -0.508 176.795 177.300 0.004 0.000 1.282 163 P CA -0.302 62.726 63.100 -0.120 0.000 0.788 163 P CB 1.177 32.819 31.700 -0.096 0.000 1.139 164 E N -0.877 119.340 120.200 0.029 0.000 2.354 164 E HA 0.340 4.691 4.350 0.001 0.000 0.269 164 E C 0.438 177.124 176.600 0.144 0.000 1.036 164 E CA -0.024 56.448 56.400 0.120 0.000 0.876 164 E CB -0.247 29.485 29.700 0.054 0.000 1.009 164 E HN 0.773 nan 8.360 nan 0.000 0.416 165 G N 2.945 111.860 108.800 0.192 0.000 2.298 165 G HA2 -0.249 3.711 3.960 0.001 0.000 0.287 165 G HA3 -0.249 3.711 3.960 0.001 0.000 0.287 165 G C 0.235 175.217 174.900 0.137 0.000 1.075 165 G CA 0.609 45.783 45.100 0.123 0.000 0.960 165 G HN 0.663 nan 8.290 nan 0.000 0.502 166 S N -2.508 113.332 115.700 0.233 0.000 2.998 166 S HA 0.279 4.750 4.470 0.001 0.000 0.256 166 S C 1.083 175.833 174.600 0.251 0.000 0.970 166 S CA 0.702 59.044 58.200 0.238 0.000 1.238 166 S CB 0.340 63.687 63.200 0.246 0.000 1.170 166 S HN 0.416 nan 8.310 nan 0.000 0.663 167 E N 2.575 122.741 120.200 -0.057 0.000 2.086 167 E HA -0.258 4.092 4.350 0.001 0.000 0.205 167 E C 1.944 178.410 176.600 -0.222 0.000 1.027 167 E CA 2.282 58.275 56.400 -0.678 0.000 0.830 167 E CB -0.310 28.876 29.700 -0.857 0.000 0.751 167 E HN 0.652 nan 8.360 nan 0.000 0.456 168 Q N 0.254 120.004 119.800 -0.083 0.000 2.123 168 Q HA -0.142 4.199 4.340 0.001 0.000 0.199 168 Q C 1.837 177.901 176.000 0.107 0.000 0.966 168 Q CA 0.915 56.721 55.803 0.006 0.000 0.845 168 Q CB 0.011 28.751 28.738 0.003 0.000 0.907 168 Q HN 0.323 nan 8.270 nan 0.000 0.439 169 D N 0.300 120.792 120.400 0.154 0.000 2.133 169 D HA -0.149 4.491 4.640 0.001 0.000 0.195 169 D C 1.950 178.464 176.300 0.356 0.000 0.997 169 D CA 1.252 55.399 54.000 0.244 0.000 0.840 169 D CB 0.193 41.152 40.800 0.264 0.000 0.947 169 D HN 0.076 nan 8.370 nan 0.000 0.452 170 V N 0.933 121.079 119.914 0.386 0.000 2.346 170 V HA -0.175 3.945 4.120 0.001 0.000 0.244 170 V C 2.451 178.789 176.094 0.407 0.000 1.037 170 V CA 0.746 63.346 62.300 0.500 0.000 1.029 170 V CB -0.361 31.822 31.823 0.600 0.000 0.663 170 V HN 0.108 nan 8.190 nan 0.000 0.454 171 L N 0.202 121.603 121.223 0.297 0.000 2.017 171 L HA -0.141 4.199 4.340 0.001 0.000 0.208 171 L C 2.504 179.491 176.870 0.195 0.000 1.073 171 L CA 1.894 56.885 54.840 0.252 0.000 0.745 171 L CB -0.889 41.262 42.059 0.153 0.000 0.894 171 L HN 0.267 nan 8.230 nan 0.000 0.432 172 E N -0.135 120.155 120.200 0.150 0.000 2.172 172 E HA -0.274 4.077 4.350 0.001 0.000 0.213 172 E C 1.846 178.494 176.600 0.080 0.000 1.051 172 E CA 1.602 58.060 56.400 0.097 0.000 0.860 172 E CB -0.753 29.009 29.700 0.103 0.000 0.755 172 E HN 0.666 nan 8.360 nan 0.000 0.462 173 G N -0.091 108.771 108.800 0.104 0.000 2.637 173 G HA2 -0.301 3.659 3.960 0.001 0.000 0.215 173 G HA3 -0.301 3.659 3.960 0.001 0.000 0.215 173 G C 1.473 176.449 174.900 0.127 0.000 1.289 173 G CA 0.900 45.999 45.100 -0.000 0.000 0.816 173 G HN 0.480 nan 8.290 nan 0.000 0.580 174 Y N 1.526 121.864 120.300 0.064 0.000 2.100 174 Y HA -0.416 4.135 4.550 0.001 0.000 0.267 174 Y C 3.002 178.957 175.900 0.092 0.000 1.250 174 Y CA 2.486 60.637 58.100 0.086 0.000 1.105 174 Y CB -0.141 38.398 38.460 0.132 0.000 0.924 174 Y HN 0.249 nan 8.280 nan 0.000 0.508 175 R N 0.573 121.129 120.500 0.092 0.000 2.097 175 R HA -0.251 4.090 4.340 0.001 0.000 0.236 175 R C 2.370 178.689 176.300 0.031 0.000 1.135 175 R CA 1.924 58.008 56.100 -0.027 0.000 0.934 175 R CB -0.732 29.558 30.300 -0.017 0.000 0.846 175 R HN 0.463 nan 8.270 nan 0.000 0.431 176 A N -0.005 122.838 122.820 0.037 0.000 2.015 176 A HA -0.069 4.251 4.320 0.001 0.000 0.219 176 A C 2.010 179.616 177.584 0.038 0.000 1.163 176 A CA 1.168 53.217 52.037 0.020 0.000 0.646 176 A CB -0.238 18.755 19.000 -0.011 0.000 0.806 176 A HN 0.359 nan 8.150 nan 0.000 0.448 177 I N -0.290 120.324 120.570 0.073 0.000 2.339 177 I HA -0.106 4.064 4.170 0.001 0.000 0.245 177 I C 2.110 178.314 176.117 0.144 0.000 1.096 177 I CA 1.128 62.477 61.300 0.082 0.000 1.408 177 I CB -0.528 37.509 38.000 0.062 0.000 1.092 177 I HN 0.331 nan 8.210 nan 0.000 0.423 178 N N 1.293 120.149 118.700 0.260 0.000 2.089 178 N HA -0.282 4.459 4.740 0.001 0.000 0.198 178 N C 1.771 177.380 175.510 0.164 0.000 1.017 178 N CA 1.713 54.942 53.050 0.298 0.000 0.880 178 N CB -0.066 38.635 38.487 0.358 0.000 1.042 178 N HN 0.162 nan 8.380 nan 0.000 0.446 179 K N -0.258 120.208 120.400 0.109 0.000 2.059 179 K HA -0.158 4.163 4.320 0.001 0.000 0.212 179 K C 2.012 178.651 176.600 0.065 0.000 1.050 179 K CA 1.708 58.037 56.287 0.070 0.000 0.927 179 K CB -0.724 31.802 32.500 0.043 0.000 0.714 179 K HN 0.173 nan 8.250 nan 0.000 0.447 180 V N 1.870 121.827 119.914 0.073 0.000 2.261 180 V HA -0.231 3.889 4.120 0.001 0.000 0.246 180 V C 2.460 178.610 176.094 0.093 0.000 1.047 180 V CA 1.655 63.998 62.300 0.072 0.000 1.015 180 V CB -0.593 31.276 31.823 0.077 0.000 0.642 180 V HN 0.213 nan 8.190 nan 0.000 0.446 181 L N 0.382 121.685 121.223 0.134 0.000 2.141 181 L HA -0.070 4.270 4.340 0.001 0.000 0.209 181 L C 2.701 179.632 176.870 0.102 0.000 1.094 181 L CA 1.288 56.237 54.840 0.182 0.000 0.763 181 L CB -0.824 41.358 42.059 0.204 0.000 0.908 181 L HN 0.346 nan 8.230 nan 0.000 0.437 182 A N 0.281 123.154 122.820 0.089 0.000 1.969 182 A HA -0.110 4.211 4.320 0.001 0.000 0.218 182 A C 2.597 180.184 177.584 0.005 0.000 1.169 182 A CA 1.460 53.532 52.037 0.058 0.000 0.635 182 A CB -0.558 18.489 19.000 0.078 0.000 0.810 182 A HN 0.375 nan 8.150 nan 0.000 0.445 183 A N 0.318 123.139 122.820 0.001 0.000 1.873 183 A HA -0.146 4.175 4.320 0.001 0.000 0.218 183 A C 1.117 178.644 177.584 -0.094 0.000 1.193 183 A CA 1.728 53.748 52.037 -0.029 0.000 0.629 183 A CB -0.603 18.389 19.000 -0.014 0.000 0.826 183 A HN 0.638 nan 8.150 nan 0.000 0.447 184 N N -1.648 116.945 118.700 -0.179 0.000 2.478 184 N HA 0.349 5.089 4.740 0.001 0.000 0.275 184 N C 0.072 175.308 175.510 -0.457 0.000 1.221 184 N CA -0.520 52.294 53.050 -0.395 0.000 0.979 184 N CB 0.467 38.547 38.487 -0.679 0.000 1.202 184 N HN 0.216 nan 8.380 nan 0.000 0.564 185 K N 0.782 120.861 120.400 -0.535 0.000 2.942 185 K HA -0.024 4.297 4.320 0.001 0.000 0.249 185 K C -0.782 175.737 176.600 -0.135 0.000 0.911 185 K CA 0.384 56.505 56.287 -0.276 0.000 1.100 185 K CB -0.477 31.937 32.500 -0.144 0.000 0.952 185 K HN 0.419 nan 8.250 nan 0.000 0.467 186 Y N 0.768 121.076 120.300 0.013 0.000 2.478 186 Y HA 0.244 4.795 4.550 0.001 0.000 0.329 186 Y C -0.382 175.528 175.900 0.018 0.000 0.967 186 Y CA -1.309 56.796 58.100 0.008 0.000 1.255 186 Y CB 1.002 39.472 38.460 0.018 0.000 1.103 186 Y HN -0.006 nan 8.280 nan 0.000 0.497 187 Q N 3.774 123.666 119.800 0.152 0.000 2.406 187 Q HA 0.281 4.622 4.340 0.001 0.000 0.242 187 Q C -0.259 175.775 176.000 0.056 0.000 1.036 187 Q CA -0.417 55.441 55.803 0.092 0.000 0.904 187 Q CB 1.379 30.158 28.738 0.069 0.000 1.244 187 Q HN 0.692 nan 8.270 nan 0.000 0.478 188 L N 2.964 124.210 121.223 0.038 0.000 2.534 188 L HA -0.038 4.302 4.340 0.001 0.000 0.271 188 L C 1.057 177.870 176.870 -0.096 0.000 1.178 188 L CA 0.476 55.287 54.840 -0.049 0.000 0.907 188 L CB 0.491 42.490 42.059 -0.099 0.000 1.164 188 L HN 0.623 nan 8.230 nan 0.000 0.482 189 K N 4.701 125.047 120.400 -0.091 0.000 2.314 189 K HA 0.088 4.409 4.320 0.001 0.000 0.198 189 K C -0.028 176.513 176.600 -0.097 0.000 1.045 189 K CA 0.686 56.927 56.287 -0.076 0.000 0.988 189 K CB 0.300 32.772 32.500 -0.046 0.000 0.783 189 K HN 0.758 nan 8.250 nan 0.000 0.484 190 M N -2.432 117.087 119.600 -0.136 0.000 2.956 190 M HA 0.331 4.811 4.480 0.001 0.000 0.272 190 M C -2.128 174.102 176.300 -0.117 0.000 1.132 190 M CA -0.847 54.394 55.300 -0.098 0.000 0.805 190 M CB 1.973 34.580 32.600 0.011 0.000 1.639 190 M HN -0.293 nan 8.290 nan 0.000 0.520 191 V N 1.267 121.165 119.914 -0.026 0.000 2.697 191 V HA 0.915 5.036 4.120 0.001 0.000 0.296 191 V C -1.012 175.157 176.094 0.125 0.000 1.140 191 V CA -0.132 62.186 62.300 0.030 0.000 0.921 191 V CB 1.343 33.183 31.823 0.029 0.000 1.036 191 V HN 1.297 nan 8.190 nan 0.000 0.438 192 A N 5.852 128.719 122.820 0.078 0.000 2.365 192 A HA 1.000 5.320 4.320 0.001 0.000 0.318 192 A C -0.766 176.797 177.584 -0.036 0.000 1.091 192 A CA -0.626 51.428 52.037 0.027 0.000 0.763 192 A CB 2.033 20.965 19.000 -0.112 0.000 1.248 192 A HN 0.951 nan 8.150 nan 0.000 0.442 193 M N 2.462 121.976 119.600 -0.143 0.000 2.326 193 M HA 0.521 5.002 4.480 0.001 0.000 0.306 193 M C -0.499 175.600 176.300 -0.335 0.000 1.054 193 M CA -0.271 54.792 55.300 -0.395 0.000 0.922 193 M CB 1.818 34.035 32.600 -0.637 0.000 1.632 193 M HN 0.750 nan 8.290 nan 0.000 0.436 194 S N 2.568 118.057 115.700 -0.352 0.000 2.693 194 S HA 0.658 5.128 4.470 0.001 0.000 0.276 194 S C 1.229 175.653 174.600 -0.294 0.000 1.192 194 S CA 0.271 58.307 58.200 -0.273 0.000 0.994 194 S CB 1.474 64.538 63.200 -0.228 0.000 1.012 194 S HN 0.891 nan 8.310 nan 0.000 0.550 195 A N 3.050 125.730 122.820 -0.233 0.000 1.894 195 A HA -0.163 4.158 4.320 0.001 0.000 0.220 195 A C 1.099 178.496 177.584 -0.311 0.000 1.237 195 A CA 1.484 53.383 52.037 -0.230 0.000 0.660 195 A CB -0.837 18.064 19.000 -0.165 0.000 0.835 195 A HN 0.816 nan 8.150 nan 0.000 0.461 196 R N 0.569 120.914 120.500 -0.260 0.000 2.316 196 R HA 0.114 4.454 4.340 0.001 0.000 0.314 196 R C -0.691 175.429 176.300 -0.299 0.000 1.069 196 R CA -0.386 55.567 56.100 -0.246 0.000 0.959 196 R CB 0.021 30.237 30.300 -0.140 0.000 0.987 196 R HN 0.512 nan 8.270 nan 0.000 0.446 197 H N 1.214 120.168 119.070 -0.193 0.000 5.490 197 H HA -0.091 4.465 4.556 0.001 0.000 0.135 197 H C 0.324 175.395 175.328 -0.429 0.000 0.520 197 H CA 0.626 56.491 56.048 -0.305 0.000 1.297 197 H CB -0.381 29.345 29.762 -0.060 0.000 1.441 197 H HN 0.325 nan 8.280 nan 0.000 1.013 198 S N 1.442 116.832 115.700 -0.517 0.000 2.549 198 S HA 0.493 4.964 4.470 0.001 0.000 0.297 198 S C -0.994 173.238 174.600 -0.613 0.000 1.115 198 S CA -0.761 57.201 58.200 -0.396 0.000 1.059 198 S CB 0.960 64.018 63.200 -0.235 0.000 1.046 198 S HN 0.464 nan 8.310 nan 0.000 0.506 199 W N 2.250 123.534 121.300 -0.026 0.000 2.715 199 W HA 0.504 5.165 4.660 0.001 0.000 0.331 199 W C -0.440 176.033 176.519 -0.076 0.000 1.031 199 W CA -0.582 56.742 57.345 -0.034 0.000 1.237 199 W CB 1.131 30.586 29.460 -0.009 0.000 1.378 199 W HN 0.617 nan 8.180 nan 0.000 0.454 200 Q N 4.817 124.680 119.800 0.105 0.000 2.292 200 Q HA 0.655 4.995 4.340 0.001 0.000 0.270 200 Q C -1.284 174.702 176.000 -0.023 0.000 1.024 200 Q CA -0.639 55.157 55.803 -0.011 0.000 0.768 200 Q CB 1.594 30.277 28.738 -0.092 0.000 1.250 200 Q HN 0.754 nan 8.270 nan 0.000 0.447 201 L N 0.834 122.020 121.223 -0.062 0.000 2.391 201 L HA 1.088 5.428 4.340 0.001 0.000 0.266 201 L C -0.555 176.233 176.870 -0.137 0.000 1.035 201 L CA -0.837 53.950 54.840 -0.089 0.000 0.877 201 L CB 1.226 43.229 42.059 -0.093 0.000 1.504 201 L HN 0.656 nan 8.230 nan 0.000 0.503 202 A N -0.558 122.177 122.820 -0.142 0.000 2.583 202 A HA 0.912 5.232 4.320 0.001 0.000 0.299 202 A C -1.480 176.022 177.584 -0.137 0.000 1.258 202 A CA -0.501 51.449 52.037 -0.144 0.000 0.682 202 A CB 1.219 20.152 19.000 -0.112 0.000 1.332 202 A HN 0.531 nan 8.150 nan 0.000 0.485 203 L N -1.137 120.021 121.223 -0.108 0.000 2.502 203 L HA 0.449 4.790 4.340 0.001 0.000 0.253 203 L C 0.682 177.531 176.870 -0.036 0.000 1.070 203 L CA -0.325 54.471 54.840 -0.074 0.000 0.871 203 L CB 1.505 43.503 42.059 -0.102 0.000 1.487 203 L HN 0.810 nan 8.230 nan 0.000 0.408 204 D N -0.110 120.288 120.400 -0.003 0.000 2.144 204 D HA -0.088 4.553 4.640 0.001 0.000 0.199 204 D C -0.065 176.243 176.300 0.014 0.000 0.984 204 D CA 1.069 55.076 54.000 0.012 0.000 0.834 204 D CB 0.099 40.918 40.800 0.033 0.000 0.955 204 D HN 0.633 nan 8.370 nan 0.000 0.465 205 N N 1.358 120.069 118.700 0.019 0.000 2.408 205 N HA -0.000 4.740 4.740 0.001 0.000 0.257 205 N C -0.364 175.146 175.510 0.000 0.000 1.064 205 N CA -0.189 52.877 53.050 0.027 0.000 0.952 205 N CB 0.675 39.195 38.487 0.055 0.000 1.093 205 N HN -0.251 nan 8.380 nan 0.000 0.490 206 D N 1.551 121.951 120.400 -0.000 0.000 2.836 206 D HA -0.062 4.579 4.640 0.001 0.000 0.221 206 D C 0.369 176.649 176.300 -0.033 0.000 1.062 206 D CA 0.264 54.252 54.000 -0.020 0.000 1.264 206 D CB -0.104 40.689 40.800 -0.012 0.000 1.161 206 D HN 0.368 nan 8.370 nan 0.000 0.451 207 V N 0.962 120.842 119.914 -0.057 0.000 3.698 207 V HA 0.286 4.407 4.120 0.001 0.000 0.280 207 V C 0.445 176.473 176.094 -0.110 0.000 0.995 207 V CA -0.313 61.938 62.300 -0.082 0.000 1.000 207 V CB 1.402 33.145 31.823 -0.133 0.000 1.248 207 V HN 0.385 nan 8.190 nan 0.000 0.429 208 R N 1.901 122.320 120.500 -0.135 0.000 3.190 208 R HA 0.312 4.653 4.340 0.001 0.000 0.244 208 R C -2.062 174.136 176.300 -0.172 0.000 1.788 208 R CA -0.669 55.349 56.100 -0.137 0.000 1.160 208 R CB 0.356 30.605 30.300 -0.085 0.000 1.494 208 R HN 0.543 nan 8.270 nan 0.000 0.499 209 L N 2.300 123.364 121.223 -0.265 0.000 2.452 209 L HA 0.310 4.650 4.340 0.001 0.000 0.267 209 L C 0.296 177.054 176.870 -0.188 0.000 1.188 209 L CA 0.638 55.295 54.840 -0.305 0.000 0.821 209 L CB 0.858 42.632 42.059 -0.474 0.000 1.102 209 L HN 0.501 nan 8.230 nan 0.000 0.470 210 E N 2.880 122.987 120.200 -0.155 0.000 2.621 210 E HA 0.211 4.561 4.350 0.001 0.000 0.263 210 E C 0.268 176.817 176.600 -0.084 0.000 1.033 210 E CA -0.159 56.170 56.400 -0.118 0.000 0.778 210 E CB 1.008 30.612 29.700 -0.159 0.000 1.426 210 E HN 0.476 nan 8.360 nan 0.000 0.394 211 L N 0.733 121.944 121.223 -0.019 0.000 1.925 211 L HA 0.010 4.350 4.340 0.001 0.000 0.215 211 L C 1.443 178.335 176.870 0.038 0.000 1.082 211 L CA 1.863 56.715 54.840 0.021 0.000 0.764 211 L CB -0.504 41.602 42.059 0.079 0.000 0.887 211 L HN 0.744 nan 8.230 nan 0.000 0.432 212 G N -0.927 107.945 108.800 0.121 0.000 1.781 212 G HA2 -0.117 3.844 3.960 0.001 0.000 0.082 212 G HA3 -0.117 3.844 3.960 0.001 0.000 0.082 212 G C 0.559 175.551 174.900 0.153 0.000 0.919 212 G CA 0.128 45.274 45.100 0.077 0.000 1.202 212 G HN 0.355 nan 8.290 nan 0.000 0.393 213 R N -0.680 119.917 120.500 0.162 0.000 2.570 213 R HA 0.259 4.599 4.340 0.001 0.000 0.203 213 R C 0.524 176.929 176.300 0.175 0.000 0.968 213 R CA 0.575 56.793 56.100 0.198 0.000 1.514 213 R CB -0.184 30.175 30.300 0.098 0.000 1.719 213 R HN 0.392 nan 8.270 nan 0.000 0.503 214 D N 2.047 122.514 120.400 0.112 0.000 2.099 214 D HA -0.069 4.571 4.640 0.001 0.000 0.278 214 D C -0.251 176.089 176.300 0.067 0.000 1.140 214 D CA 0.815 54.862 54.000 0.079 0.000 0.894 214 D CB -0.225 40.608 40.800 0.055 0.000 0.945 214 D HN 0.056 nan 8.370 nan 0.000 0.338 215 D N 0.690 121.118 120.400 0.047 0.000 2.551 215 D HA 0.020 4.660 4.640 0.001 0.000 0.223 215 D C 1.142 177.447 176.300 0.009 0.000 1.144 215 D CA 0.011 54.026 54.000 0.025 0.000 1.025 215 D CB 0.184 40.999 40.800 0.024 0.000 1.085 215 D HN 0.063 nan 8.370 nan 0.000 0.506 216 R N 2.598 123.089 120.500 -0.015 0.000 2.177 216 R HA -0.202 4.138 4.340 0.001 0.000 0.221 216 R C 1.763 178.004 176.300 -0.099 0.000 1.110 216 R CA 1.510 57.552 56.100 -0.097 0.000 0.875 216 R CB -0.038 30.088 30.300 -0.289 0.000 0.810 216 R HN 0.339 nan 8.270 nan 0.000 0.437 217 M N 0.110 119.639 119.600 -0.117 0.000 2.113 217 M HA -0.157 4.323 4.480 0.001 0.000 0.255 217 M C 2.359 178.643 176.300 -0.027 0.000 1.073 217 M CA 2.095 57.350 55.300 -0.076 0.000 1.091 217 M CB -1.937 30.624 32.600 -0.065 0.000 1.309 217 M HN 0.573 nan 8.290 nan 0.000 0.407 218 G N -0.039 108.752 108.800 -0.015 0.000 2.586 218 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 218 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 218 G C 1.769 176.683 174.900 0.024 0.000 1.216 218 G CA 1.321 46.426 45.100 0.009 0.000 0.786 218 G HN 0.434 nan 8.290 nan 0.000 0.583 219 R N -0.444 120.070 120.500 0.023 0.000 2.119 219 R HA -0.142 4.198 4.340 0.001 0.000 0.246 219 R C 2.503 178.835 176.300 0.053 0.000 1.146 219 R CA 1.465 57.587 56.100 0.037 0.000 0.962 219 R CB -0.591 29.723 30.300 0.023 0.000 0.863 219 R HN 0.397 nan 8.270 nan 0.000 0.442 220 L N 1.169 122.415 121.223 0.037 0.000 1.955 220 L HA -0.276 4.065 4.340 0.001 0.000 0.213 220 L C 2.335 179.272 176.870 0.112 0.000 1.072 220 L CA 2.013 56.893 54.840 0.068 0.000 0.755 220 L CB -0.969 41.109 42.059 0.031 0.000 0.888 220 L HN 0.231 nan 8.230 nan 0.000 0.432 221 Q N -0.573 119.271 119.800 0.074 0.000 2.250 221 Q HA -0.362 3.979 4.340 0.001 0.000 0.215 221 Q C 2.454 178.504 176.000 0.083 0.000 1.002 221 Q CA 2.518 58.363 55.803 0.070 0.000 0.910 221 Q CB -0.265 28.499 28.738 0.044 0.000 0.939 221 Q HN 0.559 nan 8.270 nan 0.000 0.416 222 R N -0.736 119.821 120.500 0.095 0.000 2.094 222 R HA -0.202 4.139 4.340 0.001 0.000 0.239 222 R C 2.192 178.571 176.300 0.131 0.000 1.137 222 R CA 1.780 57.941 56.100 0.102 0.000 0.943 222 R CB -0.534 29.831 30.300 0.109 0.000 0.850 222 R HN 0.380 nan 8.270 nan 0.000 0.433 223 F N 2.203 122.176 119.950 0.038 0.000 2.115 223 F HA -0.240 4.288 4.527 0.001 0.000 0.300 223 F C 1.856 177.704 175.800 0.079 0.000 1.092 223 F CA 1.884 59.905 58.000 0.036 0.000 1.245 223 F CB -0.456 38.531 39.000 -0.022 0.000 0.995 223 F HN 0.113 nan 8.300 nan 0.000 0.481 224 I N -1.430 118.997 120.570 -0.238 0.000 2.657 224 I HA -0.199 3.971 4.170 0.001 0.000 0.261 224 I C 2.180 178.221 176.117 -0.127 0.000 1.212 224 I CA 1.891 63.062 61.300 -0.215 0.000 1.453 224 I CB -0.892 37.119 38.000 0.019 0.000 1.092 224 I HN 0.381 nan 8.210 nan 0.000 0.452 225 E N 1.542 121.693 120.200 -0.082 0.000 2.079 225 E HA -0.072 4.278 4.350 0.001 0.000 0.191 225 E C 2.135 178.720 176.600 -0.025 0.000 0.961 225 E CA 0.502 56.886 56.400 -0.028 0.000 0.823 225 E CB 0.105 29.807 29.700 0.003 0.000 0.789 225 E HN 0.388 nan 8.360 nan 0.000 0.459 226 L N 0.503 121.718 121.223 -0.013 0.000 2.201 226 L HA -0.093 4.247 4.340 0.001 0.000 0.212 226 L C 2.232 179.100 176.870 -0.003 0.000 1.105 226 L CA 1.269 56.118 54.840 0.016 0.000 0.775 226 L CB -0.894 41.209 42.059 0.072 0.000 0.913 226 L HN 0.263 nan 8.230 nan 0.000 0.440 227 Y N 1.138 121.313 120.300 -0.208 0.000 2.163 227 Y HA -0.140 4.410 4.550 0.001 0.000 0.288 227 Y C -0.396 175.448 175.900 -0.094 0.000 1.136 227 Y CA 1.470 59.448 58.100 -0.203 0.000 1.147 227 Y CB -1.148 36.940 38.460 -0.620 0.000 0.987 227 Y HN 0.174 nan 8.280 nan 0.000 0.509 228 P HA -0.174 nan 4.420 nan 0.000 0.225 228 P C 0.916 178.185 177.300 -0.052 0.000 1.148 228 P CA 1.465 64.581 63.100 0.027 0.000 0.779 228 P CB -0.151 31.587 31.700 0.063 0.000 0.780 229 M N 0.100 119.660 119.600 -0.066 0.000 3.376 229 M HA 0.129 4.610 4.480 0.001 0.000 0.218 229 M C -0.964 175.284 176.300 -0.087 0.000 1.295 229 M CA 0.225 55.492 55.300 -0.055 0.000 1.386 229 M CB -0.804 31.780 32.600 -0.026 0.000 1.205 229 M HN -0.150 nan 8.290 nan 0.000 0.496 230 L N 0.623 121.764 121.223 -0.137 0.000 2.365 230 L HA 0.423 4.764 4.340 0.001 0.000 0.273 230 L C -0.367 176.451 176.870 -0.085 0.000 1.000 230 L CA -0.620 54.134 54.840 -0.143 0.000 0.819 230 L CB 2.166 44.047 42.059 -0.296 0.000 1.284 230 L HN 0.243 nan 8.230 nan 0.000 0.418 231 Q N 4.042 123.818 119.800 -0.040 0.000 2.706 231 Q HA 0.252 4.593 4.340 0.001 0.000 0.250 231 Q C -0.570 175.428 176.000 -0.004 0.000 1.120 231 Q CA -0.263 55.529 55.803 -0.019 0.000 0.972 231 Q CB 1.216 29.949 28.738 -0.008 0.000 1.173 231 Q HN 0.488 nan 8.270 nan 0.000 0.522 237 R N 0.006 120.606 120.500 0.167 0.000 2.073 237 R HA 0.074 4.414 4.340 0.001 0.000 0.234 237 R C 0.518 176.962 176.300 0.240 0.000 1.134 237 R CA 1.670 57.876 56.100 0.177 0.000 0.952 237 R CB -0.100 30.265 30.300 0.108 0.000 0.850 237 R HN 0.235 nan 8.270 nan 0.000 0.433 238 V N -3.092 116.892 119.914 0.115 0.000 3.089 238 V HA 0.248 4.369 4.120 0.001 0.000 0.312 238 V C 0.139 176.127 176.094 -0.175 0.000 1.433 238 V CA -0.501 61.702 62.300 -0.162 0.000 1.025 238 V CB 1.690 33.427 31.823 -0.144 0.000 1.077 238 V HN 0.122 nan 8.190 nan 0.000 0.478 239 S N -1.449 114.059 115.700 -0.320 0.000 2.501 239 S HA 0.250 4.721 4.470 0.001 0.000 0.250 239 S C -0.832 173.722 174.600 -0.076 0.000 0.959 239 S CA 0.635 58.741 58.200 -0.158 0.000 1.250 239 S CB 0.423 63.551 63.200 -0.119 0.000 0.933 239 S HN 1.402 nan 8.310 nan 0.000 0.420 240 Y N -0.225 119.938 120.300 -0.228 0.000 2.624 240 Y HA 0.792 5.343 4.550 0.001 0.000 0.334 240 Y C -1.773 173.997 175.900 -0.216 0.000 1.155 240 Y CA -1.328 56.651 58.100 -0.201 0.000 1.046 240 Y CB 1.203 39.565 38.460 -0.164 0.000 1.316 240 Y HN -0.100 nan 8.280 nan 0.000 0.457 241 V N 3.289 123.296 119.914 0.155 0.000 2.498 241 V HA 0.240 4.361 4.120 0.001 0.000 0.283 241 V C -1.184 174.951 176.094 0.067 0.000 1.015 241 V CA -0.676 61.659 62.300 0.059 0.000 0.867 241 V CB 1.264 33.047 31.823 -0.068 0.000 1.025 241 V HN 0.880 nan 8.190 nan 0.000 0.441 242 D N 4.310 124.787 120.400 0.129 0.000 2.264 242 D HA 0.361 5.002 4.640 0.001 0.000 0.250 242 D C -0.120 176.088 176.300 -0.152 0.000 1.113 242 D CA -0.237 53.713 54.000 -0.084 0.000 0.871 242 D CB 2.059 42.760 40.800 -0.165 0.000 1.167 242 D HN 0.324 nan 8.370 nan 0.000 0.447 243 L N 3.906 125.022 121.223 -0.178 0.000 3.014 243 L HA 0.264 4.605 4.340 0.001 0.000 0.263 243 L C 1.728 178.494 176.870 -0.173 0.000 1.207 243 L CA -0.090 54.682 54.840 -0.113 0.000 1.017 243 L CB -0.015 42.032 42.059 -0.021 0.000 1.360 243 L HN 0.286 nan 8.230 nan 0.000 0.560 244 R N -1.065 119.217 120.500 -0.363 0.000 2.346 244 R HA 0.052 4.392 4.340 0.001 0.000 0.208 244 R C -0.088 176.096 176.300 -0.193 0.000 1.052 244 R CA 0.391 56.329 56.100 -0.270 0.000 1.116 244 R CB -0.286 29.843 30.300 -0.286 0.000 1.003 244 R HN 0.176 nan 8.270 nan 0.000 0.482 245 Y N -0.370 119.949 120.300 0.031 0.000 2.861 245 Y HA 0.222 4.773 4.550 0.001 0.000 0.370 245 Y C 1.653 177.572 175.900 0.031 0.000 1.249 245 Y CA -1.160 56.958 58.100 0.030 0.000 1.306 245 Y CB 0.161 38.641 38.460 0.033 0.000 1.503 245 Y HN -0.155 nan 8.280 nan 0.000 0.750 246 E N -2.217 118.124 120.200 0.234 0.000 2.652 246 E HA 0.058 4.409 4.350 0.001 0.000 0.197 246 E C 1.175 177.832 176.600 0.095 0.000 0.936 246 E CA 0.650 57.126 56.400 0.126 0.000 1.638 246 E CB 0.252 30.008 29.700 0.093 0.000 1.884 246 E HN 0.628 nan 8.360 nan 0.000 1.005 247 T N -0.107 114.496 114.554 0.083 0.000 2.894 247 T HA 0.293 4.643 4.350 0.001 0.000 0.258 247 T C 0.635 175.377 174.700 0.069 0.000 1.043 247 T CA 0.940 63.070 62.100 0.050 0.000 1.141 247 T CB 0.570 69.445 68.868 0.010 0.000 0.873 247 T HN 0.278 nan 8.240 nan 0.000 0.449 248 G N -0.304 108.560 108.800 0.108 0.000 2.650 248 G HA2 0.669 4.629 3.960 0.001 0.000 0.310 248 G HA3 0.669 4.629 3.960 0.001 0.000 0.310 248 G C -1.647 173.403 174.900 0.250 0.000 1.270 248 G CA -0.171 45.010 45.100 0.135 0.000 0.810 248 G HN 0.370 nan 8.290 nan 0.000 0.493 249 A N -1.342 121.613 122.820 0.225 0.000 2.352 249 A HA 0.968 5.289 4.320 0.001 0.000 0.299 249 A C -0.098 177.665 177.584 0.299 0.000 1.160 249 A CA 0.004 52.202 52.037 0.270 0.000 0.933 249 A CB 1.347 20.451 19.000 0.174 0.000 1.387 249 A HN 2.248 nan 8.150 nan 0.000 0.487 250 A N 0.761 123.746 122.820 0.274 0.000 2.522 250 A HA 0.578 4.899 4.320 0.001 0.000 0.285 250 A C -0.220 177.400 177.584 0.061 0.000 1.198 250 A CA -0.426 51.760 52.037 0.248 0.000 0.742 250 A CB 0.021 19.324 19.000 0.505 0.000 1.176 250 A HN 0.620 nan 8.150 nan 0.000 0.444 251 I N 1.384 121.883 120.570 -0.118 0.000 3.060 251 I HA 0.405 4.575 4.170 0.001 0.000 0.285 251 I C 1.057 176.667 176.117 -0.845 0.000 1.190 251 I CA 0.567 61.595 61.300 -0.453 0.000 1.363 251 I CB 0.963 38.667 38.000 -0.492 0.000 1.396 251 I HN 0.681 nan 8.210 nan 0.000 0.607 252 G N 3.316 111.238 108.800 -1.464 0.000 2.677 252 G HA2 0.518 4.479 3.960 0.001 0.000 0.291 252 G HA3 0.518 4.479 3.960 0.001 0.000 0.291 252 G C -2.076 172.072 174.900 -1.254 0.000 1.435 252 G CA -0.520 43.604 45.100 -1.627 0.000 0.826 252 G HN 0.542 nan 8.290 nan 0.000 0.491 253 W N -0.205 120.921 121.300 -0.290 0.000 2.950 253 W HA 0.646 5.307 4.660 0.001 0.000 0.340 253 W C 0.078 176.600 176.519 0.006 0.000 1.139 253 W CA -1.077 56.206 57.345 -0.103 0.000 1.188 253 W CB 2.469 31.889 29.460 -0.067 0.000 1.426 253 W HN 0.811 nan 8.180 nan 0.000 0.531 254 A N 2.817 125.787 122.820 0.250 0.000 2.366 254 A HA 0.543 4.864 4.320 0.001 0.000 0.272 254 A C -2.060 175.621 177.584 0.160 0.000 1.135 254 A CA -1.052 51.089 52.037 0.174 0.000 0.804 254 A CB -0.227 18.849 19.000 0.128 0.000 1.064 254 A HN 0.268 nan 8.150 nan 0.000 0.499 255 P HA 0.190 nan 4.420 nan 0.000 0.252 255 P C -0.204 177.179 177.300 0.138 0.000 1.694 255 P CA -0.175 62.991 63.100 0.109 0.000 1.163 255 P CB -0.423 31.320 31.700 0.072 0.000 1.934 256 V N 0.960 120.964 119.914 0.151 0.000 2.416 256 V HA 0.045 4.166 4.120 0.001 0.000 0.267 256 V C 0.320 176.571 176.094 0.261 0.000 1.007 256 V CA -0.493 61.929 62.300 0.203 0.000 1.102 256 V CB -1.459 30.436 31.823 0.119 0.000 1.035 256 V HN 0.399 nan 8.190 nan 0.000 0.473 257 F N 3.413 123.373 119.950 0.015 0.000 2.566 257 F HA 0.550 5.077 4.527 0.001 0.000 0.349 257 F C 0.760 176.564 175.800 0.006 0.000 1.245 257 F CA -0.882 57.124 58.000 0.010 0.000 1.169 257 F CB 0.143 39.148 39.000 0.009 0.000 1.470 257 F HN 0.300 nan 8.300 nan 0.000 0.634 258 I N 3.039 123.573 120.570 -0.059 0.000 2.235 258 I HA 0.305 4.475 4.170 0.001 0.000 0.241 258 I C 1.565 177.596 176.117 -0.144 0.000 1.085 258 I CA 0.769 61.981 61.300 -0.146 0.000 1.378 258 I CB -0.697 37.264 38.000 -0.066 0.000 1.076 258 I HN 0.836 nan 8.210 nan 0.000 0.415 259 G N 0.000 108.762 108.800 -0.063 0.000 5.446 259 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 259 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 259 G CA 0.000 nan 45.100 nan 0.000 0.502 259 G HN 0.000 nan 8.290 nan 0.000 0.925