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 2j2p_1_D DATA FIRST_RESID 75 DATA SEQUENCE TGPRTcKDLL DRGHFLSGWH TIYLPDCRPL TVLcDMDTDG GGWTVFQRRV DATA SEQUENCE DGSVDFYRDW ATYKQGFGSR LGEFWLGNDN IHALTAQGTS ELRTDLVDFE DATA SEQUENCE DNYQFAKYRS FKVADEAEKY NLVLGAFVEG SAGDSLTFHN NQSFSTKDQD DATA SEQUENCE NDLNTGNcAV MFQGAWWYKN cHTSNLNGRY LRGTHGSFAN GINWKSGKGY DATA SEQUENCE NYSYKVSEMK VRPA 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 75 T HA 0.000 nan 4.350 nan 0.000 0.228 75 T C 0.000 174.609 174.700 -0.151 0.000 1.109 75 T CA 0.000 62.005 62.100 -0.159 0.000 1.349 75 T CB 0.000 68.796 68.868 -0.120 0.000 0.612 76 G N 0.752 109.429 108.800 -0.205 0.000 3.122 76 G HA2 0.816 4.783 3.960 0.012 0.000 0.180 76 G HA3 0.816 4.783 3.960 0.012 0.000 0.180 76 G C -2.610 172.331 174.900 0.069 0.000 1.279 76 G CA -0.997 44.068 45.100 -0.057 0.000 0.987 76 G HN 0.725 nan 8.290 nan 0.000 0.589 77 P HA 0.268 nan 4.420 nan 0.000 0.271 77 P C -0.336 177.034 177.300 0.116 0.000 1.216 77 P CA -0.008 63.147 63.100 0.092 0.000 0.771 77 P CB 1.908 33.628 31.700 0.035 0.000 0.864 78 R N 0.543 121.065 120.500 0.036 0.000 2.316 78 R HA 0.153 4.501 4.340 0.012 0.000 0.201 78 R C 0.841 177.127 176.300 -0.024 0.000 0.888 78 R CA 0.526 56.641 56.100 0.025 0.000 1.041 78 R CB 0.417 30.724 30.300 0.012 0.000 1.115 78 R HN 0.641 nan 8.270 nan 0.000 0.559 79 T N -4.719 109.802 114.554 -0.055 0.000 2.812 79 T HA 0.178 4.535 4.350 0.012 0.000 0.294 79 T C 0.871 175.496 174.700 -0.124 0.000 1.159 79 T CA -0.878 61.173 62.100 -0.081 0.000 1.008 79 T CB 1.451 70.268 68.868 -0.086 0.000 1.289 79 T HN -0.056 nan 8.240 nan 0.000 0.514 80 c N 0.385 118.902 118.600 -0.138 0.000 2.432 80 c HA 0.093 4.670 4.570 0.012 0.000 0.280 80 c C 2.744 176.708 174.090 -0.209 0.000 1.353 80 c CA 0.963 57.176 56.329 -0.193 0.000 1.766 80 c CB -1.228 41.188 42.510 -0.155 0.000 1.924 80 c HN 1.047 nan 8.230 nan 0.000 0.509 81 K N 0.917 121.202 120.400 -0.190 0.000 2.057 81 K HA -0.182 4.145 4.320 0.012 0.000 0.207 81 K C 1.468 177.969 176.600 -0.165 0.000 1.049 81 K CA 1.818 57.984 56.287 -0.201 0.000 0.931 81 K CB -0.195 32.184 32.500 -0.202 0.000 0.714 81 K HN 0.393 nan 8.250 nan 0.000 0.440 82 D N 0.955 121.272 120.400 -0.139 0.000 2.092 82 D HA -0.174 4.474 4.640 0.012 0.000 0.193 82 D C 2.039 178.267 176.300 -0.121 0.000 0.994 82 D CA 1.144 55.079 54.000 -0.108 0.000 0.828 82 D CB -0.251 40.502 40.800 -0.078 0.000 0.963 82 D HN 0.209 nan 8.370 nan 0.000 0.450 83 L N 0.245 121.360 121.223 -0.180 0.000 2.012 83 L HA -0.200 4.147 4.340 0.012 0.000 0.210 83 L C 2.483 179.266 176.870 -0.144 0.000 1.073 83 L CA 0.597 55.303 54.840 -0.223 0.000 0.748 83 L CB -0.411 41.337 42.059 -0.519 0.000 0.891 83 L HN 0.090 nan 8.230 nan 0.000 0.431 84 L N -0.024 121.059 121.223 -0.232 0.000 2.012 84 L HA -0.251 4.096 4.340 0.012 0.000 0.210 84 L C 1.987 178.689 176.870 -0.280 0.000 1.073 84 L CA 1.960 56.628 54.840 -0.287 0.000 0.748 84 L CB -0.765 41.157 42.059 -0.228 0.000 0.891 84 L HN 0.228 nan 8.230 nan 0.000 0.431 85 D N -0.415 119.881 120.400 -0.174 0.000 2.263 85 D HA -0.133 4.514 4.640 0.012 0.000 0.208 85 D C 1.893 178.128 176.300 -0.108 0.000 0.971 85 D CA 0.954 54.880 54.000 -0.123 0.000 0.867 85 D CB -0.147 40.600 40.800 -0.088 0.000 0.929 85 D HN 0.437 nan 8.370 nan 0.000 0.492 86 R N -0.336 120.110 120.500 -0.090 0.000 2.335 86 R HA 0.235 4.582 4.340 0.012 0.000 0.223 86 R C 0.905 177.109 176.300 -0.159 0.000 0.940 86 R CA 0.412 56.484 56.100 -0.047 0.000 1.086 86 R CB 0.402 30.743 30.300 0.068 0.000 1.073 86 R HN 0.099 nan 8.270 nan 0.000 0.504 87 G N 1.319 109.906 108.800 -0.356 0.000 2.142 87 G HA2 -0.247 3.720 3.960 0.012 0.000 0.225 87 G HA3 -0.247 3.720 3.960 0.012 0.000 0.225 87 G C -0.663 173.750 174.900 -0.812 0.000 1.015 87 G CA -0.297 44.413 45.100 -0.651 0.000 0.716 87 G HN 0.476 nan 8.290 nan 0.000 0.508 88 H N -0.556 118.153 119.070 -0.602 0.000 2.741 88 H HA 0.544 5.107 4.556 0.012 0.000 0.282 88 H C 0.710 175.786 175.328 -0.421 0.000 1.122 88 H CA -0.577 55.268 56.048 -0.339 0.000 1.293 88 H CB 0.268 29.901 29.762 -0.216 0.000 1.415 88 H HN 0.195 nan 8.280 nan 0.000 0.472 89 F N 1.097 121.092 119.950 0.074 0.000 2.714 89 F HA 0.132 4.666 4.527 0.011 0.000 0.294 89 F C 0.109 175.940 175.800 0.052 0.000 1.120 89 F CA -0.198 57.825 58.000 0.037 0.000 1.398 89 F CB 0.373 39.378 39.000 0.010 0.000 1.120 89 F HN 0.316 nan 8.300 nan 0.000 0.589 90 L N 0.188 121.551 121.223 0.233 0.000 2.312 90 L HA 0.301 4.648 4.340 0.012 0.000 0.281 90 L C 0.609 177.582 176.870 0.172 0.000 1.070 90 L CA -0.327 54.620 54.840 0.178 0.000 0.805 90 L CB 1.036 43.193 42.059 0.163 0.000 1.174 90 L HN -0.163 nan 8.230 nan 0.000 0.434 91 S N 1.277 117.045 115.700 0.115 0.000 2.579 91 S HA 0.749 5.226 4.470 0.012 0.000 0.275 91 S C 0.366 175.023 174.600 0.095 0.000 1.345 91 S CA 0.254 58.504 58.200 0.083 0.000 1.031 91 S CB 0.918 64.138 63.200 0.033 0.000 0.892 91 S HN 1.020 nan 8.310 nan 0.000 0.529 92 G N 0.644 109.471 108.800 0.046 0.000 2.369 92 G HA2 0.129 4.096 3.960 0.012 0.000 0.293 92 G HA3 0.129 4.096 3.960 0.012 0.000 0.293 92 G C -2.016 172.825 174.900 -0.098 0.000 1.301 92 G CA -1.200 43.876 45.100 -0.039 0.000 0.913 92 G HN 0.586 nan 8.290 nan 0.000 0.540 93 W N 1.133 122.391 121.300 -0.070 0.000 2.469 93 W HA 0.597 5.263 4.660 0.010 0.000 0.321 93 W C 0.588 176.962 176.519 -0.242 0.000 1.415 93 W CA 0.490 57.767 57.345 -0.113 0.000 1.308 93 W CB 0.286 29.655 29.460 -0.152 0.000 1.368 93 W HN 0.578 nan 8.180 nan 0.000 0.546 94 H N 0.166 119.250 119.070 0.023 0.000 2.834 94 H HA 0.450 5.013 4.556 0.012 0.000 0.369 94 H C -0.195 175.091 175.328 -0.070 0.000 1.174 94 H CA -1.067 54.946 56.048 -0.059 0.000 1.165 94 H CB 1.984 31.645 29.762 -0.168 0.000 1.820 94 H HN 0.128 nan 8.280 nan 0.000 0.558 95 T N 2.258 116.812 114.554 0.001 0.000 2.770 95 T HA 0.531 4.888 4.350 0.012 0.000 0.297 95 T C -0.180 174.369 174.700 -0.250 0.000 0.997 95 T CA -0.777 61.245 62.100 -0.129 0.000 0.949 95 T CB -0.681 68.085 68.868 -0.169 0.000 0.941 95 T HN 0.533 nan 8.240 nan 0.000 0.457 96 I N 2.090 122.505 120.570 -0.258 0.000 2.793 96 I HA 0.664 4.841 4.170 0.012 0.000 0.313 96 I C -1.272 174.600 176.117 -0.409 0.000 0.998 96 I CA -1.576 59.573 61.300 -0.252 0.000 1.140 96 I CB 1.267 39.196 38.000 -0.119 0.000 1.327 96 I HN 0.459 nan 8.210 nan 0.000 0.491 97 Y N 3.723 124.006 120.300 -0.028 0.000 2.331 97 Y HA 0.540 5.098 4.550 0.013 0.000 0.338 97 Y C -0.000 175.883 175.900 -0.028 0.000 0.976 97 Y CA -0.664 57.422 58.100 -0.023 0.000 1.137 97 Y CB 1.407 39.854 38.460 -0.022 0.000 1.172 97 Y HN 0.361 nan 8.280 nan 0.000 0.478 98 L N 5.794 127.067 121.223 0.085 0.000 2.452 98 L HA 0.150 4.497 4.340 0.012 0.000 0.267 98 L C -1.418 175.483 176.870 0.052 0.000 1.188 98 L CA -1.656 53.207 54.840 0.039 0.000 0.821 98 L CB 0.446 42.511 42.059 0.011 0.000 1.102 98 L HN 0.437 nan 8.230 nan 0.000 0.470 99 P HA -0.214 nan 4.420 nan 0.000 0.216 99 P C 1.020 178.328 177.300 0.015 0.000 1.150 99 P CA 1.302 64.407 63.100 0.009 0.000 0.843 99 P CB -0.041 31.650 31.700 -0.015 0.000 0.787 100 D N -1.740 118.669 120.400 0.015 0.000 2.354 100 D HA -0.137 4.510 4.640 0.012 0.000 0.216 100 D C 0.683 177.004 176.300 0.034 0.000 0.970 100 D CA 0.773 54.787 54.000 0.023 0.000 0.905 100 D CB -0.526 40.289 40.800 0.026 0.000 0.903 100 D HN 0.148 nan 8.370 nan 0.000 0.508 101 C N -1.448 117.882 119.300 0.050 0.000 0.710 101 C HA -0.024 4.443 4.460 0.012 0.000 0.051 101 C C -0.453 174.620 174.990 0.137 0.000 0.251 101 C CA -0.365 58.696 59.018 0.071 0.000 0.535 101 C CB -1.581 26.191 27.740 0.053 0.000 3.125 101 C HN 0.710 nan 8.230 nan 0.000 1.085 102 R N 0.987 121.562 120.500 0.126 0.000 1.560 102 R HA -0.169 4.178 4.340 0.012 0.000 0.370 102 R C -2.683 173.670 176.300 0.089 0.000 1.301 102 R CA 1.015 57.176 56.100 0.101 0.000 1.302 102 R CB -0.203 30.127 30.300 0.050 0.000 3.629 102 R HN 0.588 nan 8.270 nan 0.000 0.474 103 P HA 0.123 nan 4.420 nan 0.000 0.281 103 P C -0.716 176.480 177.300 -0.173 0.000 1.252 103 P CA -0.063 62.893 63.100 -0.241 0.000 0.778 103 P CB 0.909 32.496 31.700 -0.188 0.000 0.895 104 L N 3.042 124.138 121.223 -0.212 0.000 2.385 104 L HA 0.353 4.701 4.340 0.012 0.000 0.273 104 L C -0.299 176.510 176.870 -0.101 0.000 0.990 104 L CA -0.495 54.276 54.840 -0.116 0.000 0.821 104 L CB 2.432 44.446 42.059 -0.076 0.000 1.279 104 L HN 0.263 nan 8.230 nan 0.000 0.412 105 T N 4.026 118.554 114.554 -0.043 0.000 2.727 105 T HA 0.416 4.773 4.350 0.012 0.000 0.298 105 T C -0.100 174.722 174.700 0.203 0.000 0.942 105 T CA -0.295 61.829 62.100 0.041 0.000 0.997 105 T CB 0.809 69.682 68.868 0.009 0.000 0.917 105 T HN 0.419 nan 8.240 nan 0.000 0.487 106 V N 2.303 122.314 119.914 0.162 0.000 3.046 106 V HA 0.763 4.890 4.120 0.012 0.000 0.316 106 V C -0.505 175.374 176.094 -0.357 0.000 1.104 106 V CA -1.479 60.834 62.300 0.021 0.000 1.006 106 V CB 1.719 33.512 31.823 -0.050 0.000 1.058 106 V HN 0.567 nan 8.190 nan 0.000 0.440 107 L N 2.957 123.612 121.223 -0.946 0.000 2.278 107 L HA 0.558 4.905 4.340 0.012 0.000 0.287 107 L C -0.180 176.434 176.870 -0.427 0.000 1.072 107 L CA 0.185 54.343 54.840 -1.137 0.000 0.819 107 L CB 0.009 41.296 42.059 -1.287 0.000 1.176 107 L HN 0.929 nan 8.230 nan 0.000 0.435 108 c N 4.332 122.769 118.600 -0.272 0.000 2.285 108 c HA 0.343 4.920 4.570 0.012 0.000 0.335 108 c C 0.009 174.049 174.090 -0.084 0.000 1.267 108 c CA -0.813 55.432 56.329 -0.140 0.000 1.762 108 c CB 0.348 42.748 42.510 -0.184 0.000 2.365 108 c HN 0.742 nan 8.230 nan 0.000 0.527 109 D N 4.008 124.400 120.400 -0.013 0.000 2.380 109 D HA 0.233 4.880 4.640 0.012 0.000 0.230 109 D C 0.529 176.882 176.300 0.089 0.000 1.154 109 D CA -0.260 53.761 54.000 0.035 0.000 0.859 109 D CB 0.712 41.537 40.800 0.041 0.000 1.045 109 D HN 0.357 nan 8.370 nan 0.000 0.495 110 M N 2.407 122.036 119.600 0.048 0.000 2.431 110 M HA 0.091 4.578 4.480 0.012 0.000 0.237 110 M C 0.617 176.962 176.300 0.075 0.000 1.130 110 M CA 0.020 55.348 55.300 0.047 0.000 1.002 110 M CB 0.131 32.753 32.600 0.036 0.000 1.524 110 M HN 0.354 nan 8.290 nan 0.000 0.482 111 D N 0.202 120.644 120.400 0.071 0.000 2.716 111 D HA 0.067 4.715 4.640 0.012 0.000 0.273 111 D C -0.072 176.246 176.300 0.030 0.000 1.024 111 D CA 0.815 54.839 54.000 0.041 0.000 0.944 111 D CB 0.699 41.504 40.800 0.009 0.000 1.186 111 D HN 0.059 nan 8.370 nan 0.000 0.485 112 T N 2.098 116.666 114.554 0.022 0.000 2.817 112 T HA 0.059 4.416 4.350 0.012 0.000 0.295 112 T C -0.187 174.578 174.700 0.108 0.000 0.958 112 T CA 0.265 62.333 62.100 -0.053 0.000 1.157 112 T CB 0.468 69.204 68.868 -0.219 0.000 0.898 112 T HN 0.129 nan 8.240 nan 0.000 0.536 113 D N 2.602 123.007 120.400 0.009 0.000 2.705 113 D HA -0.186 4.462 4.640 0.012 0.000 0.240 113 D C 1.202 177.596 176.300 0.157 0.000 1.137 113 D CA 1.870 55.913 54.000 0.072 0.000 0.677 113 D CB -1.337 39.532 40.800 0.116 0.000 1.049 113 D HN 1.114 nan 8.370 nan 0.000 0.427 114 G N -1.304 107.538 108.800 0.070 0.000 2.212 114 G HA2 0.058 4.025 3.960 0.012 0.000 0.266 114 G HA3 0.058 4.025 3.960 0.012 0.000 0.266 114 G C 1.419 176.329 174.900 0.017 0.000 0.978 114 G CA 0.810 45.927 45.100 0.028 0.000 0.632 114 G HN 1.889 nan 8.290 nan 0.000 0.537 115 G N -1.298 107.567 108.800 0.108 0.000 2.855 115 G HA2 0.455 4.423 3.960 0.012 0.000 0.352 115 G HA3 0.455 4.423 3.960 0.012 0.000 0.352 115 G C 1.493 176.285 174.900 -0.180 0.000 1.415 115 G CA 1.163 46.311 45.100 0.080 0.000 0.871 115 G HN 2.587 nan 8.290 nan 0.000 0.543 116 G N -2.363 106.351 108.800 -0.143 0.000 2.130 116 G HA2 -0.079 3.888 3.960 0.012 0.000 0.216 116 G HA3 -0.079 3.888 3.960 0.012 0.000 0.216 116 G C 0.229 174.939 174.900 -0.318 0.000 0.999 116 G CA 0.783 45.726 45.100 -0.262 0.000 0.686 116 G HN 1.566 nan 8.290 nan 0.000 0.515 117 W N 0.748 121.986 121.300 -0.103 0.000 2.315 117 W HA 0.601 5.270 4.660 0.014 0.000 0.316 117 W C 0.652 177.108 176.519 -0.104 0.000 1.211 117 W CA -0.437 56.853 57.345 -0.092 0.000 1.201 117 W CB 1.027 30.429 29.460 -0.097 0.000 1.184 117 W HN 0.041 nan 8.180 nan 0.000 0.544 118 T N 3.211 117.849 114.554 0.141 0.000 2.743 118 T HA 0.318 4.676 4.350 0.012 0.000 0.293 118 T C -0.139 174.627 174.700 0.109 0.000 0.945 118 T CA -0.547 61.593 62.100 0.067 0.000 1.030 118 T CB 0.424 69.318 68.868 0.043 0.000 0.912 118 T HN 0.095 nan 8.240 nan 0.000 0.483 119 V N 5.692 125.616 119.914 0.017 0.000 2.432 119 V HA 0.304 4.431 4.120 0.012 0.000 0.275 119 V C 0.496 176.644 176.094 0.089 0.000 1.043 119 V CA -0.345 61.931 62.300 -0.040 0.000 0.925 119 V CB 0.417 32.199 31.823 -0.068 0.000 0.985 119 V HN 0.978 nan 8.190 nan 0.000 0.466 120 F N 1.176 121.098 119.950 -0.048 0.000 2.728 120 F HA 0.511 5.046 4.527 0.013 0.000 0.314 120 F C 0.383 175.992 175.800 -0.319 0.000 1.094 120 F CA -0.204 57.731 58.000 -0.110 0.000 1.217 120 F CB 0.403 39.234 39.000 -0.282 0.000 1.056 120 F HN 0.429 nan 8.300 nan 0.000 0.577 121 Q N 2.006 121.335 119.800 -0.785 0.000 2.315 121 Q HA 0.495 4.842 4.340 0.012 0.000 0.273 121 Q C -1.712 173.896 176.000 -0.655 0.000 1.053 121 Q CA -0.499 54.973 55.803 -0.552 0.000 0.817 121 Q CB 3.006 31.660 28.738 -0.139 0.000 1.326 121 Q HN 0.569 nan 8.270 nan 0.000 0.423 122 R N 2.538 122.654 120.500 -0.639 0.000 2.535 122 R HA 0.526 4.873 4.340 0.012 0.000 0.274 122 R C -1.385 174.779 176.300 -0.226 0.000 1.090 122 R CA -0.525 55.295 56.100 -0.467 0.000 0.930 122 R CB 1.212 31.154 30.300 -0.596 0.000 1.223 122 R HN 0.501 nan 8.270 nan 0.000 0.441 123 R N 3.183 123.586 120.500 -0.162 0.000 2.621 123 R HA 0.444 4.791 4.340 0.012 0.000 0.292 123 R C -0.569 175.732 176.300 0.002 0.000 0.969 123 R CA -0.685 55.368 56.100 -0.077 0.000 0.887 123 R CB 1.898 32.161 30.300 -0.062 0.000 1.180 123 R HN 0.473 nan 8.270 nan 0.000 0.450 124 V N 0.803 120.708 119.914 -0.016 0.000 3.188 124 V HA 0.024 4.151 4.120 0.012 0.000 0.258 124 V C -0.563 175.487 176.094 -0.075 0.000 1.702 124 V CA 1.105 63.403 62.300 -0.004 0.000 1.020 124 V CB 0.651 32.477 31.823 0.005 0.000 0.884 124 V HN 0.870 nan 8.190 nan 0.000 0.399 125 D N -1.123 119.057 120.400 -0.367 0.000 2.475 125 D HA 0.240 4.887 4.640 0.012 0.000 0.306 125 D C 1.260 177.012 176.300 -0.914 0.000 1.304 125 D CA 0.755 54.492 54.000 -0.438 0.000 0.862 125 D CB 0.098 40.814 40.800 -0.139 0.000 1.306 125 D HN 0.863 nan 8.370 nan 0.000 0.494 126 G N 0.948 108.943 108.800 -1.341 0.000 2.221 126 G HA2 -0.324 3.643 3.960 0.012 0.000 0.265 126 G HA3 -0.324 3.643 3.960 0.012 0.000 0.265 126 G C 1.049 175.831 174.900 -0.196 0.000 1.041 126 G CA 0.981 45.602 45.100 -0.800 0.000 0.807 126 G HN 0.844 nan 8.290 nan 0.000 0.502 127 S N -2.311 113.322 115.700 -0.112 0.000 2.470 127 S HA 0.412 4.889 4.470 0.012 0.000 0.225 127 S C 0.946 175.588 174.600 0.069 0.000 1.006 127 S CA 0.857 59.056 58.200 -0.002 0.000 0.934 127 S CB 0.654 63.858 63.200 0.007 0.000 0.778 127 S HN 0.831 nan 8.310 nan 0.000 0.517 128 V N 2.409 122.412 119.914 0.148 0.000 2.630 128 V HA 0.447 4.574 4.120 0.012 0.000 0.305 128 V C -0.651 175.588 176.094 0.241 0.000 1.046 128 V CA -0.941 61.466 62.300 0.179 0.000 0.934 128 V CB 1.656 33.612 31.823 0.222 0.000 1.003 128 V HN 0.254 nan 8.190 nan 0.000 0.451 129 D N 1.922 122.383 120.400 0.100 0.000 2.347 129 D HA 0.278 4.926 4.640 0.012 0.000 0.235 129 D C -0.013 176.301 176.300 0.023 0.000 1.149 129 D CA -0.101 53.970 54.000 0.119 0.000 0.850 129 D CB 0.753 41.581 40.800 0.046 0.000 1.061 129 D HN 0.360 nan 8.370 nan 0.000 0.487 130 F N 2.709 122.757 119.950 0.163 0.000 2.660 130 F HA 0.106 4.639 4.527 0.011 0.000 0.302 130 F C 0.499 176.467 175.800 0.280 0.000 1.103 130 F CA -0.346 57.798 58.000 0.241 0.000 1.340 130 F CB -0.042 39.186 39.000 0.380 0.000 1.048 130 F HN 0.425 nan 8.300 nan 0.000 0.551 131 Y N 2.557 122.953 120.300 0.160 0.000 2.903 131 Y HA 0.352 4.910 4.550 0.013 0.000 0.387 131 Y C 0.293 176.231 175.900 0.064 0.000 1.189 131 Y CA -1.032 57.148 58.100 0.133 0.000 1.856 131 Y CB -0.792 37.720 38.460 0.088 0.000 1.917 131 Y HN -0.178 nan 8.280 nan 0.000 0.448 132 R N 0.788 121.300 120.500 0.020 0.000 2.782 132 R HA 0.280 4.627 4.340 0.012 0.000 0.258 132 R C -0.179 176.150 176.300 0.047 0.000 1.055 132 R CA -0.755 55.271 56.100 -0.124 0.000 1.065 132 R CB 0.527 30.530 30.300 -0.496 0.000 1.172 132 R HN 0.479 nan 8.270 nan 0.000 0.510 133 D N -0.894 119.518 120.400 0.020 0.000 2.423 133 D HA -0.031 4.616 4.640 0.012 0.000 0.255 133 D C 1.031 177.502 176.300 0.285 0.000 1.174 133 D CA -0.628 53.440 54.000 0.112 0.000 1.008 133 D CB 0.513 41.352 40.800 0.066 0.000 1.101 133 D HN 0.493 nan 8.370 nan 0.000 0.516 134 W N 0.616 121.993 121.300 0.129 0.000 2.315 134 W HA -0.296 4.372 4.660 0.012 0.000 0.323 134 W C 1.855 178.512 176.519 0.230 0.000 1.233 134 W CA 2.585 60.051 57.345 0.203 0.000 1.267 134 W CB -0.700 28.851 29.460 0.152 0.000 1.160 134 W HN 0.520 nan 8.180 nan 0.000 0.474 135 A N 0.466 123.505 122.820 0.365 0.000 1.986 135 A HA -0.235 4.093 4.320 0.012 0.000 0.220 135 A C 1.932 179.593 177.584 0.128 0.000 1.171 135 A CA 2.730 54.907 52.037 0.233 0.000 0.640 135 A CB -1.218 17.910 19.000 0.213 0.000 0.811 135 A HN 0.399 nan 8.150 nan 0.000 0.451 136 T N -1.756 112.873 114.554 0.126 0.000 2.732 136 T HA -0.107 4.251 4.350 0.012 0.000 0.261 136 T C 1.716 176.519 174.700 0.171 0.000 1.040 136 T CA 1.529 63.686 62.100 0.095 0.000 1.145 136 T CB -0.453 68.385 68.868 -0.049 0.000 0.866 136 T HN 0.518 nan 8.240 nan 0.000 0.427 137 Y N 1.775 122.134 120.300 0.098 0.000 2.403 137 Y HA -0.094 4.463 4.550 0.011 0.000 0.291 137 Y C 2.463 178.319 175.900 -0.073 0.000 1.143 137 Y CA 1.152 59.278 58.100 0.043 0.000 1.257 137 Y CB -0.132 38.251 38.460 -0.129 0.000 0.984 137 Y HN 0.161 nan 8.280 nan 0.000 0.550 138 K N 0.702 121.071 120.400 -0.053 0.000 2.031 138 K HA -0.200 4.127 4.320 0.012 0.000 0.205 138 K C 1.848 178.445 176.600 -0.005 0.000 1.049 138 K CA 1.701 57.910 56.287 -0.130 0.000 0.939 138 K CB -0.127 32.325 32.500 -0.079 0.000 0.717 138 K HN 0.480 nan 8.250 nan 0.000 0.438 139 Q N -0.350 119.485 119.800 0.058 0.000 2.354 139 Q HA 0.191 4.538 4.340 0.012 0.000 0.203 139 Q C 0.306 176.343 176.000 0.062 0.000 0.933 139 Q CA 0.407 56.245 55.803 0.060 0.000 0.901 139 Q CB 0.423 29.201 28.738 0.067 0.000 1.007 139 Q HN 0.317 nan 8.270 nan 0.000 0.495 140 G N 1.179 110.053 108.800 0.124 0.000 2.650 140 G HA2 0.045 4.013 3.960 0.012 0.000 0.686 140 G HA3 0.045 4.013 3.960 0.012 0.000 0.686 140 G C -0.704 174.267 174.900 0.118 0.000 1.205 140 G CA -0.446 44.702 45.100 0.081 0.000 0.781 140 G HN 0.500 nan 8.290 nan 0.000 0.648 141 F N -0.605 119.356 119.950 0.017 0.000 2.711 141 F HA 0.951 5.484 4.527 0.011 0.000 0.313 141 F C 0.734 176.523 175.800 -0.018 0.000 1.141 141 F CA -0.123 57.837 58.000 -0.065 0.000 0.941 141 F CB 1.218 40.105 39.000 -0.189 0.000 1.349 141 F HN 2.439 nan 8.300 nan 0.000 0.464 142 G N 0.605 109.530 108.800 0.209 0.000 2.378 142 G HA2 0.394 4.361 3.960 0.012 0.000 0.198 142 G HA3 0.394 4.361 3.960 0.012 0.000 0.198 142 G C -1.294 173.655 174.900 0.082 0.000 1.223 142 G CA -0.375 44.823 45.100 0.163 0.000 1.088 142 G HN 1.760 nan 8.290 nan 0.000 0.530 143 S N -1.187 114.578 115.700 0.107 0.000 2.572 143 S HA 0.596 5.073 4.470 0.012 0.000 0.274 143 S C 1.120 175.673 174.600 -0.079 0.000 1.150 143 S CA 0.160 58.345 58.200 -0.025 0.000 0.944 143 S CB 1.603 64.813 63.200 0.016 0.000 1.071 143 S HN 0.805 nan 8.310 nan 0.000 0.479 144 R N 2.119 122.356 120.500 -0.440 0.000 2.200 144 R HA -0.036 4.311 4.340 0.012 0.000 0.234 144 R C 0.930 177.161 176.300 -0.115 0.000 1.127 144 R CA 1.005 56.636 56.100 -0.782 0.000 0.989 144 R CB -0.327 29.033 30.300 -1.568 0.000 0.869 144 R HN 0.481 nan 8.270 nan 0.000 0.459 145 L N -0.896 120.285 121.223 -0.069 0.000 2.554 145 L HA 0.094 4.442 4.340 0.012 0.000 0.226 145 L C 1.319 178.267 176.870 0.131 0.000 1.137 145 L CA 1.053 55.918 54.840 0.042 0.000 0.863 145 L CB -0.128 41.926 42.059 -0.007 0.000 0.985 145 L HN 0.223 nan 8.230 nan 0.000 0.451 146 G N -1.924 106.994 108.800 0.197 0.000 3.433 146 G HA2 0.251 4.218 3.960 0.012 0.000 0.173 146 G HA3 0.251 4.218 3.960 0.012 0.000 0.173 146 G C -0.718 174.390 174.900 0.347 0.000 1.196 146 G CA -0.416 44.817 45.100 0.221 0.000 1.062 146 G HN 0.114 nan 8.290 nan 0.000 0.699 147 E N -0.156 120.231 120.200 0.312 0.000 2.283 147 E HA 0.588 4.945 4.350 0.012 0.000 0.271 147 E C -1.188 175.708 176.600 0.494 0.000 1.031 147 E CA -0.365 56.252 56.400 0.361 0.000 0.868 147 E CB 1.703 31.660 29.700 0.427 0.000 1.094 147 E HN 0.458 nan 8.360 nan 0.000 0.401 148 F N -1.328 118.841 119.950 0.365 0.000 2.744 148 F HA 0.412 4.946 4.527 0.012 0.000 0.311 148 F C -2.000 173.876 175.800 0.127 0.000 1.144 148 F CA -1.261 56.804 58.000 0.109 0.000 0.938 148 F CB 0.976 40.034 39.000 0.096 0.000 1.292 148 F HN 0.517 nan 8.300 nan 0.000 0.444 149 W N 6.134 127.186 121.300 -0.412 0.000 2.532 149 W HA 0.403 5.069 4.660 0.011 0.000 0.321 149 W C -0.306 176.158 176.519 -0.092 0.000 1.037 149 W CA -0.945 56.197 57.345 -0.338 0.000 1.220 149 W CB 2.085 30.994 29.460 -0.918 0.000 1.361 149 W HN 0.890 nan 8.180 nan 0.000 0.468 150 L N 4.848 125.853 121.223 -0.362 0.000 2.191 150 L HA 0.044 4.391 4.340 0.012 0.000 0.212 150 L C 0.927 177.642 176.870 -0.260 0.000 1.103 150 L CA 1.957 56.703 54.840 -0.156 0.000 0.769 150 L CB -0.461 41.553 42.059 -0.075 0.000 0.908 150 L HN 0.764 nan 8.230 nan 0.000 0.438 151 G N -0.615 107.898 108.800 -0.479 0.000 3.225 151 G HA2 -0.211 3.756 3.960 0.012 0.000 0.686 151 G HA3 -0.211 3.756 3.960 0.012 0.000 0.686 151 G C 0.024 174.820 174.900 -0.173 0.000 1.105 151 G CA -0.195 44.860 45.100 -0.075 0.000 0.831 151 G HN 0.135 nan 8.290 nan 0.000 0.578 152 N N 0.956 119.563 118.700 -0.154 0.000 2.166 152 N HA -0.092 4.655 4.740 0.012 0.000 0.186 152 N C 1.693 176.952 175.510 -0.418 0.000 1.019 152 N CA 1.614 54.319 53.050 -0.576 0.000 0.856 152 N CB -0.089 37.466 38.487 -1.554 0.000 0.993 152 N HN 0.682 nan 8.380 nan 0.000 0.426 153 D N 1.070 121.366 120.400 -0.174 0.000 2.087 153 D HA -0.099 4.548 4.640 0.012 0.000 0.192 153 D C 1.554 177.877 176.300 0.038 0.000 0.993 153 D CA 0.872 54.914 54.000 0.070 0.000 0.828 153 D CB -0.488 40.377 40.800 0.109 0.000 0.968 153 D HN 0.208 nan 8.370 nan 0.000 0.448 154 N N 0.855 119.534 118.700 -0.036 0.000 2.061 154 N HA -0.130 4.617 4.740 0.012 0.000 0.193 154 N C 2.179 177.632 175.510 -0.095 0.000 1.030 154 N CA 0.528 53.544 53.050 -0.056 0.000 0.856 154 N CB -0.487 37.957 38.487 -0.071 0.000 1.023 154 N HN 0.284 nan 8.380 nan 0.000 0.424 155 I N 0.669 121.135 120.570 -0.174 0.000 2.208 155 I HA -0.309 3.868 4.170 0.012 0.000 0.245 155 I C 2.496 178.536 176.117 -0.127 0.000 1.097 155 I CA 1.249 62.402 61.300 -0.245 0.000 1.363 155 I CB -0.385 37.350 38.000 -0.441 0.000 1.051 155 I HN 0.354 nan 8.210 nan 0.000 0.413 156 H N 1.355 120.351 119.070 -0.124 0.000 2.270 156 H HA -0.181 4.382 4.556 0.012 0.000 0.299 156 H C 2.283 177.590 175.328 -0.034 0.000 1.077 156 H CA 1.714 57.734 56.048 -0.045 0.000 1.294 156 H CB 0.095 29.899 29.762 0.070 0.000 1.371 156 H HN 0.313 nan 8.280 nan 0.000 0.491 157 A N 1.293 123.992 122.820 -0.202 0.000 1.927 157 A HA -0.207 4.120 4.320 0.012 0.000 0.220 157 A C 2.485 179.955 177.584 -0.190 0.000 1.185 157 A CA 1.820 53.722 52.037 -0.225 0.000 0.639 157 A CB -0.914 18.047 19.000 -0.064 0.000 0.820 157 A HN 0.438 nan 8.150 nan 0.000 0.451 158 L N -0.103 121.040 121.223 -0.134 0.000 2.217 158 L HA -0.042 4.305 4.340 0.012 0.000 0.211 158 L C 2.380 179.199 176.870 -0.086 0.000 1.107 158 L CA 2.391 57.176 54.840 -0.091 0.000 0.783 158 L CB -0.381 41.636 42.059 -0.071 0.000 0.919 158 L HN 0.617 nan 8.230 nan 0.000 0.442 159 T N -5.427 109.054 114.554 -0.122 0.000 3.054 159 T HA 0.328 4.685 4.350 0.012 0.000 0.255 159 T C 1.669 176.294 174.700 -0.124 0.000 1.035 159 T CA 0.330 62.378 62.100 -0.086 0.000 0.941 159 T CB 0.063 68.882 68.868 -0.082 0.000 1.026 159 T HN 0.135 nan 8.240 nan 0.000 0.533 160 A N 1.939 124.632 122.820 -0.213 0.000 1.835 160 A HA 0.067 4.394 4.320 0.012 0.000 0.215 160 A C 1.269 178.793 177.584 -0.100 0.000 1.199 160 A CA 0.923 52.831 52.037 -0.215 0.000 0.615 160 A CB -0.455 18.338 19.000 -0.346 0.000 0.838 160 A HN 0.616 nan 8.150 nan 0.000 0.444 161 Q N -2.556 117.194 119.800 -0.085 0.000 2.204 161 Q HA 0.508 4.855 4.340 0.012 0.000 0.254 161 Q C 0.545 176.523 176.000 -0.037 0.000 0.981 161 Q CA 0.055 55.828 55.803 -0.049 0.000 0.897 161 Q CB 1.347 30.060 28.738 -0.042 0.000 1.273 161 Q HN 1.014 nan 8.270 nan 0.000 0.464 162 G N 0.154 108.939 108.800 -0.026 0.000 2.698 162 G HA2 -0.233 3.734 3.960 0.012 0.000 0.233 162 G HA3 -0.233 3.734 3.960 0.012 0.000 0.233 162 G C -0.679 174.214 174.900 -0.011 0.000 1.352 162 G CA -0.281 44.807 45.100 -0.020 0.000 0.879 162 G HN 0.600 nan 8.290 nan 0.000 0.567 163 T N 0.582 115.135 114.554 -0.003 0.000 2.881 163 T HA 0.625 4.983 4.350 0.012 0.000 0.291 163 T C -0.060 174.660 174.700 0.034 0.000 0.990 163 T CA 0.344 62.455 62.100 0.018 0.000 0.976 163 T CB 0.894 69.776 68.868 0.024 0.000 0.970 163 T HN 0.999 nan 8.240 nan 0.000 0.438 164 S N 3.635 119.379 115.700 0.073 0.000 2.457 164 S HA 0.334 4.812 4.470 0.012 0.000 0.289 164 S C -0.042 174.669 174.600 0.186 0.000 1.163 164 S CA -0.843 57.426 58.200 0.116 0.000 1.078 164 S CB 1.216 64.514 63.200 0.163 0.000 0.987 164 S HN 0.809 nan 8.310 nan 0.000 0.482 165 E N 2.496 122.795 120.200 0.165 0.000 2.343 165 E HA 0.373 4.730 4.350 0.012 0.000 0.269 165 E C -1.121 175.683 176.600 0.340 0.000 1.047 165 E CA -0.747 55.793 56.400 0.233 0.000 0.874 165 E CB 0.639 30.445 29.700 0.177 0.000 1.033 165 E HN 0.411 nan 8.360 nan 0.000 0.409 166 L N 4.281 125.688 121.223 0.306 0.000 2.313 166 L HA 0.462 4.810 4.340 0.012 0.000 0.283 166 L C -0.972 175.988 176.870 0.150 0.000 1.013 166 L CA -0.430 54.507 54.840 0.161 0.000 0.816 166 L CB 1.457 43.452 42.059 -0.108 0.000 1.236 166 L HN 0.612 nan 8.230 nan 0.000 0.419 167 R N 2.900 123.357 120.500 -0.072 0.000 2.562 167 R HA 0.685 5.032 4.340 0.012 0.000 0.298 167 R C -1.092 175.041 176.300 -0.279 0.000 0.961 167 R CA -0.418 55.520 56.100 -0.269 0.000 0.881 167 R CB 1.562 31.335 30.300 -0.877 0.000 1.159 167 R HN 0.779 nan 8.270 nan 0.000 0.450 168 T N 2.754 117.199 114.554 -0.182 0.000 2.823 168 T HA 0.312 4.669 4.350 0.012 0.000 0.279 168 T C -1.235 173.283 174.700 -0.303 0.000 0.998 168 T CA -0.603 61.337 62.100 -0.266 0.000 0.994 168 T CB 1.256 69.946 68.868 -0.296 0.000 0.960 168 T HN 0.446 nan 8.240 nan 0.000 0.448 169 D N 2.728 122.931 120.400 -0.329 0.000 2.502 169 D HA 0.534 5.181 4.640 0.012 0.000 0.249 169 D C -0.720 175.384 176.300 -0.326 0.000 1.092 169 D CA -0.301 53.535 54.000 -0.275 0.000 0.839 169 D CB 1.790 42.447 40.800 -0.239 0.000 1.264 169 D HN 0.321 nan 8.370 nan 0.000 0.511 170 L N 1.495 122.500 121.223 -0.364 0.000 2.409 170 L HA 0.573 4.920 4.340 0.012 0.000 0.272 170 L C -0.692 175.974 176.870 -0.340 0.000 0.980 170 L CA -1.058 53.455 54.840 -0.546 0.000 0.826 170 L CB 2.283 43.680 42.059 -1.103 0.000 1.268 170 L HN -0.040 nan 8.230 nan 0.000 0.407 171 V N 1.261 121.049 119.914 -0.211 0.000 2.495 171 V HA 0.316 4.443 4.120 0.012 0.000 0.298 171 V C -0.436 175.723 176.094 0.108 0.000 1.031 171 V CA -0.750 61.475 62.300 -0.125 0.000 0.871 171 V CB 1.984 33.649 31.823 -0.264 0.000 0.988 171 V HN 0.834 nan 8.190 nan 0.000 0.432 172 D N 2.602 123.103 120.400 0.170 0.000 2.433 172 D HA 0.179 4.826 4.640 0.012 0.000 0.255 172 D C 0.261 176.584 176.300 0.038 0.000 1.226 172 D CA -0.615 53.533 54.000 0.246 0.000 1.015 172 D CB 0.577 41.467 40.800 0.150 0.000 1.091 172 D HN 0.302 nan 8.370 nan 0.000 0.527 173 F N -0.971 119.090 119.950 0.185 0.000 2.695 173 F HA 0.163 4.697 4.527 0.012 0.000 0.301 173 F C 1.558 177.390 175.800 0.053 0.000 1.182 173 F CA 0.129 58.182 58.000 0.089 0.000 1.412 173 F CB 0.064 39.100 39.000 0.059 0.000 1.056 173 F HN 0.315 nan 8.300 nan 0.000 0.522 174 E N -0.647 119.630 120.200 0.129 0.000 2.601 174 E HA 0.036 4.393 4.350 0.012 0.000 0.219 174 E C -0.544 176.042 176.600 -0.024 0.000 0.964 174 E CA 0.170 56.606 56.400 0.060 0.000 1.050 174 E CB 0.440 30.172 29.700 0.053 0.000 1.068 174 E HN 0.162 nan 8.360 nan 0.000 0.496 175 D N 1.066 121.405 120.400 -0.101 0.000 2.914 175 D HA -0.132 4.515 4.640 0.012 0.000 0.226 175 D C -0.560 175.569 176.300 -0.286 0.000 1.112 175 D CA 0.385 54.233 54.000 -0.253 0.000 0.778 175 D CB -1.844 38.844 40.800 -0.186 0.000 1.095 175 D HN 0.142 nan 8.370 nan 0.000 0.436 176 N N 0.910 119.506 118.700 -0.173 0.000 2.439 176 N HA 0.106 4.853 4.740 0.012 0.000 0.243 176 N C -0.050 175.394 175.510 -0.110 0.000 1.088 176 N CA -0.098 52.897 53.050 -0.091 0.000 0.940 176 N CB 0.271 38.747 38.487 -0.019 0.000 1.180 176 N HN 0.178 nan 8.380 nan 0.000 0.505 177 Y N 1.402 121.702 120.300 0.000 0.000 2.578 177 Y HA -0.004 4.555 4.550 0.016 0.000 0.339 177 Y C 1.044 176.943 175.900 -0.002 0.000 1.231 177 Y CA 0.504 58.592 58.100 -0.020 0.000 1.461 177 Y CB 0.602 39.046 38.460 -0.027 0.000 1.323 177 Y HN 0.265 nan 8.280 nan 0.000 0.590 178 Q N 2.965 122.836 119.800 0.118 0.000 2.352 178 Q HA 0.397 4.745 4.340 0.012 0.000 0.270 178 Q C -1.529 174.452 176.000 -0.032 0.000 1.006 178 Q CA -0.729 55.093 55.803 0.031 0.000 0.880 178 Q CB 2.465 31.159 28.738 -0.073 0.000 1.392 178 Q HN 0.653 nan 8.270 nan 0.000 0.401 179 F N 0.046 119.878 119.950 -0.197 0.000 2.706 179 F HA 0.997 5.530 4.527 0.011 0.000 0.328 179 F C -1.670 174.014 175.800 -0.193 0.000 1.123 179 F CA -1.034 56.813 58.000 -0.255 0.000 0.978 179 F CB 1.526 40.395 39.000 -0.217 0.000 1.404 179 F HN 0.481 nan 8.300 nan 0.000 0.497 180 A N 1.842 124.534 122.820 -0.213 0.000 2.500 180 A HA 0.532 4.859 4.320 0.012 0.000 0.288 180 A C -1.572 176.020 177.584 0.013 0.000 1.045 180 A CA -0.949 50.983 52.037 -0.176 0.000 0.830 180 A CB 0.947 20.071 19.000 0.207 0.000 1.337 180 A HN 0.730 nan 8.150 nan 0.000 0.400 181 K N 1.108 121.356 120.400 -0.252 0.000 2.110 181 K HA 0.673 5.001 4.320 0.012 0.000 0.263 181 K C -1.542 174.828 176.600 -0.383 0.000 0.975 181 K CA -0.294 55.925 56.287 -0.113 0.000 0.895 181 K CB 1.382 33.863 32.500 -0.032 0.000 1.060 181 K HN 0.618 nan 8.250 nan 0.000 0.448 182 Y N 0.209 120.502 120.300 -0.011 0.000 2.492 182 Y HA 0.249 4.806 4.550 0.011 0.000 0.346 182 Y C 1.079 177.034 175.900 0.093 0.000 0.997 182 Y CA -0.922 57.214 58.100 0.059 0.000 1.025 182 Y CB 1.747 40.303 38.460 0.160 0.000 1.263 182 Y HN 0.475 nan 8.280 nan 0.000 0.454 183 R N 0.899 121.524 120.500 0.209 0.000 2.080 183 R HA -0.083 4.265 4.340 0.012 0.000 0.236 183 R C 0.424 176.828 176.300 0.173 0.000 1.137 183 R CA 1.655 57.845 56.100 0.150 0.000 0.943 183 R CB -0.166 30.206 30.300 0.119 0.000 0.846 183 R HN 0.594 nan 8.270 nan 0.000 0.431 184 S N -1.159 114.666 115.700 0.209 0.000 2.667 184 S HA 0.608 5.085 4.470 0.012 0.000 0.292 184 S C -1.230 173.539 174.600 0.283 0.000 1.126 184 S CA -0.946 57.371 58.200 0.194 0.000 0.881 184 S CB 2.183 65.453 63.200 0.117 0.000 1.132 184 S HN 0.172 nan 8.310 nan 0.000 0.492 185 F N 1.218 121.193 119.950 0.042 0.000 2.670 185 F HA 0.623 5.157 4.527 0.013 0.000 0.332 185 F C -1.308 174.471 175.800 -0.035 0.000 1.179 185 F CA -0.353 57.643 58.000 -0.007 0.000 1.076 185 F CB 1.202 40.217 39.000 0.025 0.000 1.322 185 F HN 1.080 nan 8.300 nan 0.000 0.515 186 K N 4.435 124.421 120.400 -0.691 0.000 2.533 186 K HA 0.853 5.181 4.320 0.012 0.000 0.272 186 K C -1.986 174.232 176.600 -0.638 0.000 0.985 186 K CA -1.085 54.874 56.287 -0.547 0.000 0.876 186 K CB 2.491 34.868 32.500 -0.204 0.000 1.452 186 K HN 0.713 nan 8.250 nan 0.000 0.439 187 V N -1.654 118.074 119.914 -0.309 0.000 2.638 187 V HA 0.841 4.968 4.120 0.012 0.000 0.306 187 V C -0.134 176.051 176.094 0.151 0.000 1.052 187 V CA -0.595 61.645 62.300 -0.099 0.000 0.885 187 V CB 1.115 32.927 31.823 -0.019 0.000 0.999 187 V HN 1.083 nan 8.190 nan 0.000 0.424 188 A N 3.856 126.720 122.820 0.073 0.000 2.406 188 A HA 0.514 4.841 4.320 0.012 0.000 0.243 188 A C 0.489 177.901 177.584 -0.287 0.000 1.082 188 A CA 0.446 52.461 52.037 -0.036 0.000 0.786 188 A CB -0.107 18.878 19.000 -0.025 0.000 1.029 188 A HN 1.360 nan 8.150 nan 0.000 0.495 189 D N -0.041 119.900 120.400 -0.765 0.000 2.273 189 D HA -0.056 4.592 4.640 0.012 0.000 0.247 189 D C 0.894 176.896 176.300 -0.497 0.000 1.313 189 D CA 0.519 54.090 54.000 -0.714 0.000 0.974 189 D CB 0.147 40.619 40.800 -0.546 0.000 1.157 189 D HN 0.670 nan 8.370 nan 0.000 0.533 190 E N -0.973 118.935 120.200 -0.487 0.000 2.150 190 E HA -0.162 4.196 4.350 0.012 0.000 0.193 190 E C 2.037 178.486 176.600 -0.251 0.000 0.985 190 E CA 0.848 56.862 56.400 -0.643 0.000 0.814 190 E CB -0.281 29.297 29.700 -0.202 0.000 0.752 190 E HN 0.517 nan 8.360 nan 0.000 0.466 191 A N 1.601 124.330 122.820 -0.152 0.000 1.873 191 A HA -0.247 4.080 4.320 0.012 0.000 0.218 191 A C 1.754 179.285 177.584 -0.088 0.000 1.193 191 A CA 1.871 53.856 52.037 -0.087 0.000 0.629 191 A CB -0.606 18.358 19.000 -0.059 0.000 0.826 191 A HN 0.353 nan 8.150 nan 0.000 0.447 192 E N -0.336 119.795 120.200 -0.115 0.000 2.485 192 E HA 0.056 4.413 4.350 0.012 0.000 0.194 192 E C -0.280 176.301 176.600 -0.031 0.000 1.098 192 E CA 0.211 56.573 56.400 -0.063 0.000 0.878 192 E CB -0.170 29.494 29.700 -0.060 0.000 0.939 192 E HN 0.556 nan 8.360 nan 0.000 0.503 193 K N -0.621 119.730 120.400 -0.081 0.000 3.160 193 K HA -0.243 4.084 4.320 0.012 0.000 0.280 193 K C -0.936 175.785 176.600 0.201 0.000 1.154 193 K CA 0.609 56.948 56.287 0.086 0.000 0.822 193 K CB -1.877 30.727 32.500 0.172 0.000 1.239 193 K HN 0.318 nan 8.250 nan 0.000 0.489 194 Y N -1.616 118.800 120.300 0.193 0.000 3.589 194 Y HA -0.301 4.257 4.550 0.013 0.000 0.218 194 Y C 0.703 176.763 175.900 0.266 0.000 1.234 194 Y CA 0.805 58.994 58.100 0.149 0.000 1.576 194 Y CB -2.451 36.053 38.460 0.073 0.000 1.487 194 Y HN 0.437 nan 8.280 nan 0.000 0.616 195 N N 1.026 119.882 118.700 0.260 0.000 2.359 195 N HA 0.064 4.811 4.740 0.012 0.000 0.261 195 N C 0.055 175.580 175.510 0.024 0.000 1.267 195 N CA -0.224 52.938 53.050 0.188 0.000 0.864 195 N CB 0.368 38.908 38.487 0.089 0.000 1.063 195 N HN 0.335 nan 8.380 nan 0.000 0.474 196 L N 5.726 126.863 121.223 -0.144 0.000 2.433 196 L HA 0.158 4.505 4.340 0.012 0.000 0.275 196 L C -0.910 175.764 176.870 -0.327 0.000 1.128 196 L CA 0.023 54.527 54.840 -0.561 0.000 0.875 196 L CB 0.650 42.049 42.059 -1.101 0.000 1.171 196 L HN 0.223 nan 8.230 nan 0.000 0.463 197 V N 7.153 126.864 119.914 -0.339 0.000 2.284 197 V HA 0.357 4.484 4.120 0.012 0.000 0.274 197 V C -0.383 175.608 176.094 -0.172 0.000 1.023 197 V CA -0.562 61.623 62.300 -0.193 0.000 0.808 197 V CB 1.047 32.791 31.823 -0.131 0.000 1.035 197 V HN 0.652 nan 8.190 nan 0.000 0.445 198 L N 4.800 125.978 121.223 -0.076 0.000 2.305 198 L HA 0.901 5.249 4.340 0.012 0.000 0.284 198 L C 0.839 177.787 176.870 0.130 0.000 1.013 198 L CA 0.375 55.239 54.840 0.041 0.000 0.819 198 L CB 1.392 43.470 42.059 0.032 0.000 1.227 198 L HN 0.612 nan 8.230 nan 0.000 0.417 199 G N 3.195 112.104 108.800 0.183 0.000 2.590 199 G HA2 0.409 4.376 3.960 0.012 0.000 0.276 199 G HA3 0.409 4.376 3.960 0.012 0.000 0.276 199 G C -0.376 174.687 174.900 0.273 0.000 1.337 199 G CA -0.127 45.089 45.100 0.193 0.000 1.030 199 G HN 1.044 nan 8.290 nan 0.000 0.534 200 A N -0.959 121.989 122.820 0.214 0.000 2.354 200 A HA 0.494 4.822 4.320 0.012 0.000 0.269 200 A C -0.114 177.591 177.584 0.201 0.000 1.109 200 A CA -0.594 51.577 52.037 0.222 0.000 0.800 200 A CB 0.183 19.271 19.000 0.146 0.000 1.045 200 A HN 0.823 nan 8.150 nan 0.000 0.489 201 F N 3.647 123.587 119.950 -0.016 0.000 2.569 201 F HA 0.123 4.657 4.527 0.011 0.000 0.395 201 F C 1.080 176.755 175.800 -0.209 0.000 1.028 201 F CA 0.369 58.130 58.000 -0.400 0.000 1.158 201 F CB 0.356 39.154 39.000 -0.337 0.000 1.023 201 F HN 0.280 nan 8.300 nan 0.000 0.547 202 V N 4.532 124.071 119.914 -0.625 0.000 2.283 202 V HA -0.059 4.068 4.120 0.012 0.000 0.243 202 V C 0.156 175.935 176.094 -0.525 0.000 1.039 202 V CA 2.034 64.103 62.300 -0.385 0.000 1.016 202 V CB -0.766 30.920 31.823 -0.229 0.000 0.650 202 V HN 0.921 nan 8.190 nan 0.000 0.449 203 E N -2.444 117.080 120.200 -1.126 0.000 2.401 203 E HA 0.528 4.885 4.350 0.012 0.000 0.276 203 E C -0.555 175.526 176.600 -0.864 0.000 1.184 203 E CA -0.368 55.606 56.400 -0.709 0.000 0.902 203 E CB 0.915 30.531 29.700 -0.140 0.000 1.356 203 E HN 0.571 nan 8.360 nan 0.000 0.420 204 G N -0.222 108.284 108.800 -0.491 0.000 2.326 204 G HA2 0.289 4.256 3.960 0.012 0.000 0.299 204 G HA3 0.289 4.256 3.960 0.012 0.000 0.299 204 G C 0.164 174.745 174.900 -0.532 0.000 1.643 204 G CA -0.164 44.189 45.100 -1.245 0.000 0.916 204 G HN 1.191 nan 8.290 nan 0.000 0.700 205 S N -0.020 115.304 115.700 -0.628 0.000 2.595 205 S HA 0.222 4.699 4.470 0.012 0.000 0.235 205 S C 2.082 176.612 174.600 -0.117 0.000 0.974 205 S CA 1.624 59.712 58.200 -0.187 0.000 0.942 205 S CB 0.313 63.487 63.200 -0.042 0.000 0.766 205 S HN 1.926 nan 8.310 nan 0.000 0.536 206 A N 0.917 123.631 122.820 -0.176 0.000 2.195 206 A HA 0.602 4.929 4.320 0.012 0.000 0.210 206 A C 1.385 179.111 177.584 0.236 0.000 1.165 206 A CA 0.347 52.353 52.037 -0.052 0.000 0.806 206 A CB -0.912 17.842 19.000 -0.410 0.000 0.847 206 A HN 1.538 nan 8.150 nan 0.000 0.482 207 G N -0.419 108.479 108.800 0.163 0.000 2.829 207 G HA2 -0.133 3.835 3.960 0.012 0.000 0.628 207 G HA3 -0.133 3.835 3.960 0.012 0.000 0.628 207 G C -0.738 174.238 174.900 0.126 0.000 1.412 207 G CA -0.071 45.042 45.100 0.021 0.000 0.864 207 G HN 0.356 nan 8.290 nan 0.000 0.544 208 D N 0.063 120.281 120.400 -0.302 0.000 2.365 208 D HA 0.517 5.164 4.640 0.012 0.000 0.237 208 D C 0.821 177.141 176.300 0.034 0.000 1.190 208 D CA 0.224 54.204 54.000 -0.033 0.000 0.867 208 D CB 0.377 41.008 40.800 -0.281 0.000 1.050 208 D HN 0.309 nan 8.370 nan 0.000 0.491 209 S N 3.397 119.059 115.700 -0.064 0.000 2.741 209 S HA 0.132 4.609 4.470 0.012 0.000 0.247 209 S C 0.835 175.169 174.600 -0.444 0.000 1.050 209 S CA -0.413 57.371 58.200 -0.692 0.000 1.025 209 S CB 0.530 62.594 63.200 -1.895 0.000 0.897 209 S HN 0.458 nan 8.310 nan 0.000 0.508 210 L N 0.108 121.412 121.223 0.135 0.000 2.854 210 L HA 0.302 4.649 4.340 0.012 0.000 0.249 210 L C 1.976 179.052 176.870 0.343 0.000 1.091 210 L CA 0.988 56.000 54.840 0.286 0.000 0.935 210 L CB -0.387 41.748 42.059 0.127 0.000 1.367 210 L HN 0.121 nan 8.230 nan 0.000 0.524 211 T N -0.110 114.669 114.554 0.376 0.000 2.699 211 T HA -0.264 4.093 4.350 0.012 0.000 0.268 211 T C 1.632 176.475 174.700 0.238 0.000 1.036 211 T CA 2.280 64.563 62.100 0.304 0.000 1.147 211 T CB -0.525 68.521 68.868 0.296 0.000 0.862 211 T HN 0.369 nan 8.240 nan 0.000 0.446 212 F N 1.338 121.323 119.950 0.059 0.000 2.176 212 F HA -0.283 4.252 4.527 0.013 0.000 0.301 212 F C 2.181 177.882 175.800 -0.165 0.000 1.071 212 F CA 1.635 59.579 58.000 -0.094 0.000 1.289 212 F CB -0.093 38.779 39.000 -0.214 0.000 1.028 212 F HN 0.405 nan 8.300 nan 0.000 0.494 213 H N -1.239 118.070 119.070 0.399 0.000 2.575 213 H HA 0.091 4.655 4.556 0.012 0.000 0.267 213 H C 0.404 175.798 175.328 0.110 0.000 0.966 213 H CA 0.058 56.305 56.048 0.331 0.000 1.165 213 H CB -0.641 29.365 29.762 0.405 0.000 1.433 213 H HN 0.257 nan 8.280 nan 0.000 0.544 214 N N 1.957 120.734 118.700 0.129 0.000 2.294 214 N HA -0.175 4.572 4.740 0.012 0.000 0.248 214 N C 0.791 176.311 175.510 0.017 0.000 1.242 214 N CA 0.535 53.596 53.050 0.019 0.000 0.848 214 N CB 0.306 38.814 38.487 0.034 0.000 1.084 214 N HN 0.088 nan 8.380 nan 0.000 0.457 215 N N -0.315 118.376 118.700 -0.015 0.000 2.828 215 N HA -0.249 4.498 4.740 0.012 0.000 0.248 215 N C -1.351 174.201 175.510 0.069 0.000 1.044 215 N CA 1.001 54.060 53.050 0.015 0.000 0.851 215 N CB -1.002 37.491 38.487 0.011 0.000 1.136 215 N HN 0.748 nan 8.380 nan 0.000 0.572 216 Q N 0.053 119.926 119.800 0.122 0.000 2.245 216 Q HA 0.646 4.993 4.340 0.012 0.000 0.256 216 Q C -0.265 175.941 176.000 0.343 0.000 0.942 216 Q CA -0.364 55.577 55.803 0.230 0.000 0.896 216 Q CB 1.450 30.383 28.738 0.324 0.000 1.272 216 Q HN 0.216 nan 8.270 nan 0.000 0.442 217 S N 1.811 117.709 115.700 0.330 0.000 2.608 217 S HA 0.312 4.789 4.470 0.012 0.000 0.261 217 S C -0.744 174.160 174.600 0.508 0.000 1.314 217 S CA -0.349 58.095 58.200 0.406 0.000 0.992 217 S CB 0.130 63.501 63.200 0.285 0.000 0.935 217 S HN 0.538 nan 8.310 nan 0.000 0.564 218 F N 1.533 121.679 119.950 0.325 0.000 2.404 218 F HA 0.472 5.005 4.527 0.011 0.000 0.339 218 F C 0.118 176.025 175.800 0.179 0.000 1.105 218 F CA -0.183 57.816 58.000 -0.002 0.000 1.087 218 F CB 0.805 39.708 39.000 -0.162 0.000 1.143 218 F HN 0.362 nan 8.300 nan 0.000 0.491 219 S N 2.540 117.913 115.700 -0.546 0.000 2.536 219 S HA 0.742 5.219 4.470 0.012 0.000 0.298 219 S C -0.592 173.803 174.600 -0.340 0.000 1.083 219 S CA -0.705 57.406 58.200 -0.148 0.000 0.995 219 S CB 1.851 65.123 63.200 0.120 0.000 1.058 219 S HN 0.773 nan 8.310 nan 0.000 0.488 220 T N -1.726 112.821 114.554 -0.013 0.000 2.896 220 T HA 0.423 4.780 4.350 0.012 0.000 0.297 220 T C 0.898 175.608 174.700 0.017 0.000 1.108 220 T CA -1.133 60.945 62.100 -0.036 0.000 1.004 220 T CB 1.360 70.293 68.868 0.109 0.000 1.159 220 T HN 0.611 nan 8.240 nan 0.000 0.499 221 K N 0.940 121.312 120.400 -0.047 0.000 2.189 221 K HA -0.217 4.110 4.320 0.012 0.000 0.207 221 K C 0.732 177.315 176.600 -0.027 0.000 1.046 221 K CA 2.260 58.510 56.287 -0.061 0.000 0.928 221 K CB -0.615 31.726 32.500 -0.265 0.000 0.720 221 K HN 0.744 nan 8.250 nan 0.000 0.458 222 D N -0.056 120.342 120.400 -0.003 0.000 2.525 222 D HA 0.037 4.684 4.640 0.012 0.000 0.229 222 D C -0.280 176.033 176.300 0.022 0.000 1.202 222 D CA -0.165 53.842 54.000 0.012 0.000 0.828 222 D CB 0.434 41.248 40.800 0.024 0.000 1.008 222 D HN 0.092 nan 8.370 nan 0.000 0.493 223 Q N 1.208 121.028 119.800 0.033 0.000 3.737 223 Q HA 0.089 4.436 4.340 0.012 0.000 0.182 223 Q C -1.666 174.347 176.000 0.021 0.000 0.855 223 Q CA -0.250 55.547 55.803 -0.010 0.000 0.781 223 Q CB 1.054 29.794 28.738 0.005 0.000 1.464 223 Q HN 0.215 nan 8.270 nan 0.000 0.462 224 D N 1.527 121.928 120.400 0.001 0.000 2.336 224 D HA 0.186 4.833 4.640 0.012 0.000 0.249 224 D C 0.089 176.410 176.300 0.035 0.000 1.213 224 D CA 0.156 54.174 54.000 0.030 0.000 0.870 224 D CB 0.623 41.434 40.800 0.018 0.000 1.076 224 D HN 0.266 nan 8.370 nan 0.000 0.483 225 N N 2.782 121.531 118.700 0.082 0.000 2.184 225 N HA 0.035 4.782 4.740 0.012 0.000 0.234 225 N C -0.307 175.287 175.510 0.140 0.000 1.282 225 N CA -0.336 52.771 53.050 0.094 0.000 0.877 225 N CB 0.550 39.104 38.487 0.113 0.000 1.184 225 N HN 0.481 nan 8.380 nan 0.000 0.510 226 D N 0.374 120.870 120.400 0.160 0.000 2.380 226 D HA 0.095 4.742 4.640 0.012 0.000 0.254 226 D C 0.392 176.789 176.300 0.161 0.000 1.288 226 D CA -0.218 53.909 54.000 0.211 0.000 1.008 226 D CB 0.728 41.673 40.800 0.243 0.000 1.099 226 D HN -0.031 nan 8.370 nan 0.000 0.537 227 L N 0.106 121.436 121.223 0.178 0.000 2.719 227 L HA 0.398 4.745 4.340 0.012 0.000 0.236 227 L C 0.013 176.958 176.870 0.125 0.000 1.221 227 L CA -0.571 54.347 54.840 0.130 0.000 1.048 227 L CB -0.917 41.214 42.059 0.119 0.000 1.364 227 L HN 0.401 nan 8.230 nan 0.000 0.447 228 N N 0.121 118.885 118.700 0.108 0.000 2.554 228 N HA 0.024 4.771 4.740 0.012 0.000 0.271 228 N C 0.780 176.327 175.510 0.063 0.000 1.081 228 N CA 0.268 53.374 53.050 0.093 0.000 0.994 228 N CB 1.861 40.421 38.487 0.122 0.000 1.641 228 N HN 0.273 nan 8.380 nan 0.000 0.511 229 T N 0.432 115.013 114.554 0.046 0.000 2.624 229 T HA -0.066 4.291 4.350 0.012 0.000 0.268 229 T C 1.293 176.004 174.700 0.019 0.000 1.041 229 T CA 1.578 63.695 62.100 0.028 0.000 1.159 229 T CB -0.689 68.191 68.868 0.020 0.000 0.863 229 T HN 0.510 nan 8.240 nan 0.000 0.434 230 G N 0.902 109.711 108.800 0.015 0.000 2.489 230 G HA2 0.357 4.324 3.960 0.012 0.000 0.271 230 G HA3 0.357 4.324 3.960 0.012 0.000 0.271 230 G C -0.507 174.392 174.900 -0.002 0.000 1.427 230 G CA -0.841 44.257 45.100 -0.002 0.000 1.057 230 G HN 0.621 nan 8.290 nan 0.000 0.532 231 N N -1.333 117.348 118.700 -0.030 0.000 2.564 231 N HA 0.228 4.975 4.740 0.012 0.000 0.248 231 N C 1.140 176.592 175.510 -0.095 0.000 0.986 231 N CA -0.809 52.218 53.050 -0.040 0.000 0.921 231 N CB 0.702 39.171 38.487 -0.031 0.000 1.136 231 N HN 0.360 nan 8.380 nan 0.000 0.509 232 c N 2.150 120.695 118.600 -0.092 0.000 2.388 232 c HA -0.211 4.366 4.570 0.012 0.000 0.277 232 c C 2.810 176.664 174.090 -0.392 0.000 1.210 232 c CA 1.240 57.470 56.329 -0.164 0.000 1.743 232 c CB -1.415 40.916 42.510 -0.299 0.000 2.047 232 c HN 0.905 nan 8.230 nan 0.000 0.458 233 A N 0.333 122.847 122.820 -0.510 0.000 1.896 233 A HA -0.224 4.103 4.320 0.012 0.000 0.220 233 A C 2.319 179.925 177.584 0.036 0.000 1.206 233 A CA 2.817 54.750 52.037 -0.174 0.000 0.647 233 A CB -1.049 17.979 19.000 0.047 0.000 0.828 233 A HN 0.415 nan 8.150 nan 0.000 0.455 234 V N -1.305 118.619 119.914 0.016 0.000 2.453 234 V HA -0.221 3.906 4.120 0.012 0.000 0.247 234 V C 2.546 178.579 176.094 -0.102 0.000 1.048 234 V CA 2.247 64.591 62.300 0.073 0.000 1.049 234 V CB -0.495 31.353 31.823 0.042 0.000 0.672 234 V HN 0.616 nan 8.190 nan 0.000 0.457 235 M N -0.650 118.788 119.600 -0.271 0.000 2.175 235 M HA -0.006 4.482 4.480 0.012 0.000 0.264 235 M C 1.098 176.965 176.300 -0.721 0.000 1.063 235 M CA 1.954 56.908 55.300 -0.577 0.000 1.119 235 M CB -0.163 31.896 32.600 -0.903 0.000 1.377 235 M HN 0.331 nan 8.290 nan 0.000 0.415 236 F N -0.258 119.636 119.950 -0.092 0.000 2.708 236 F HA 0.329 4.863 4.527 0.011 0.000 0.300 236 F C 0.094 175.842 175.800 -0.088 0.000 1.118 236 F CA -0.673 57.283 58.000 -0.073 0.000 1.307 236 F CB -0.831 38.159 39.000 -0.016 0.000 0.986 236 F HN 0.037 nan 8.300 nan 0.000 0.522 237 Q N 0.979 120.755 119.800 -0.039 0.000 2.417 237 Q HA -0.071 4.276 4.340 0.012 0.000 0.368 237 Q C 0.467 176.515 176.000 0.080 0.000 1.359 237 Q CA 0.925 56.603 55.803 -0.207 0.000 1.122 237 Q CB -1.365 27.105 28.738 -0.446 0.000 1.295 237 Q HN 0.675 nan 8.270 nan 0.000 0.337 238 G N -1.171 107.821 108.800 0.322 0.000 2.561 238 G HA2 0.836 4.803 3.960 0.012 0.000 0.310 238 G HA3 0.836 4.803 3.960 0.012 0.000 0.310 238 G C -1.889 173.211 174.900 0.333 0.000 1.292 238 G CA -0.248 45.054 45.100 0.337 0.000 0.811 238 G HN 0.724 nan 8.290 nan 0.000 0.482 239 A N -0.907 122.002 122.820 0.148 0.000 2.459 239 A HA 0.813 5.140 4.320 0.012 0.000 0.296 239 A C -1.435 175.837 177.584 -0.520 0.000 1.039 239 A CA -0.339 51.532 52.037 -0.278 0.000 0.698 239 A CB 1.127 19.638 19.000 -0.815 0.000 1.261 239 A HN 1.312 nan 8.150 nan 0.000 0.405 240 W N 2.077 122.458 121.300 -1.531 0.000 2.881 240 W HA 0.328 4.997 4.660 0.014 0.000 0.380 240 W C -1.332 174.384 176.519 -1.337 0.000 1.170 240 W CA -0.768 55.697 57.345 -1.467 0.000 1.171 240 W CB 0.830 29.442 29.460 -1.413 0.000 1.464 240 W HN 0.748 nan 8.180 nan 0.000 0.574 241 W N 4.149 125.061 121.300 -0.646 0.000 1.606 241 W HA 0.167 4.834 4.660 0.012 0.000 0.455 241 W C -0.716 175.914 176.519 0.185 0.000 0.711 241 W CA -0.287 56.965 57.345 -0.156 0.000 1.876 241 W CB -1.091 28.339 29.460 -0.050 0.000 1.776 241 W HN 0.033 nan 8.180 nan 0.000 0.229 242 Y N 1.709 122.250 120.300 0.401 0.000 2.457 242 Y HA 0.005 4.562 4.550 0.011 0.000 0.341 242 Y C 1.310 177.485 175.900 0.459 0.000 1.240 242 Y CA 0.609 59.003 58.100 0.490 0.000 1.437 242 Y CB 1.069 39.710 38.460 0.302 0.000 1.328 242 Y HN 0.148 nan 8.280 nan 0.000 0.588 243 K N 0.522 121.315 120.400 0.656 0.000 2.830 243 K HA 0.181 4.508 4.320 0.012 0.000 0.250 243 K C -0.429 176.391 176.600 0.366 0.000 1.395 243 K CA 0.171 56.723 56.287 0.442 0.000 0.886 243 K CB 0.434 33.169 32.500 0.391 0.000 1.889 243 K HN 0.660 nan 8.250 nan 0.000 0.368 244 N N 0.185 119.128 118.700 0.404 0.000 2.639 244 N HA 0.157 4.905 4.740 0.012 0.000 0.265 244 N C -0.357 175.296 175.510 0.239 0.000 1.689 244 N CA -0.302 52.917 53.050 0.282 0.000 0.813 244 N CB -0.115 38.496 38.487 0.207 0.000 1.353 244 N HN 0.154 nan 8.380 nan 0.000 0.510 245 c N -0.305 118.380 118.600 0.142 0.000 2.374 245 c HA 0.322 4.899 4.570 0.012 0.000 0.412 245 c C 0.333 174.633 174.090 0.350 0.000 1.421 245 c CA 0.321 56.805 56.329 0.258 0.000 2.484 245 c CB -0.271 42.401 42.510 0.269 0.000 2.598 245 c HN 0.790 nan 8.230 nan 0.000 0.584 246 H N -0.871 118.171 119.070 -0.047 0.000 3.046 246 H HA 0.323 4.886 4.556 0.012 0.000 0.361 246 H C -0.410 174.748 175.328 -0.283 0.000 1.235 246 H CA 0.307 56.383 56.048 0.046 0.000 1.146 246 H CB 1.084 30.979 29.762 0.223 0.000 1.859 246 H HN 0.134 nan 8.280 nan 0.000 0.548 247 T N -0.590 113.889 114.554 -0.123 0.000 2.969 247 T HA 0.176 4.533 4.350 0.012 0.000 0.250 247 T C 0.554 175.137 174.700 -0.195 0.000 1.021 247 T CA 0.420 62.352 62.100 -0.281 0.000 1.003 247 T CB -0.101 68.483 68.868 -0.474 0.000 1.040 247 T HN 0.642 nan 8.240 nan 0.000 0.492 248 S N 1.016 116.691 115.700 -0.040 0.000 2.542 248 S HA 0.719 5.196 4.470 0.012 0.000 0.293 248 S C -0.840 173.294 174.600 -0.778 0.000 1.089 248 S CA -0.806 57.165 58.200 -0.382 0.000 0.961 248 S CB 1.895 64.778 63.200 -0.528 0.000 1.062 248 S HN 0.096 nan 8.310 nan 0.000 0.483 249 N N 1.331 119.511 118.700 -0.865 0.000 2.636 249 N HA 0.264 5.012 4.740 0.012 0.000 0.287 249 N C -0.129 174.911 175.510 -0.784 0.000 1.817 249 N CA -0.239 52.154 53.050 -1.095 0.000 0.842 249 N CB 0.018 37.889 38.487 -1.028 0.000 1.353 249 N HN 0.477 nan 8.380 nan 0.000 0.500 250 L N 0.113 120.711 121.223 -1.042 0.000 2.362 250 L HA 0.139 4.486 4.340 0.012 0.000 0.219 250 L C 1.011 177.725 176.870 -0.260 0.000 1.134 250 L CA 1.034 55.602 54.840 -0.453 0.000 0.807 250 L CB -0.493 41.423 42.059 -0.238 0.000 0.927 250 L HN 0.314 nan 8.230 nan 0.000 0.447 251 N N -0.387 118.175 118.700 -0.230 0.000 2.313 251 N HA 0.106 4.854 4.740 0.012 0.000 0.207 251 N C 0.950 176.502 175.510 0.070 0.000 1.141 251 N CA 0.338 53.413 53.050 0.041 0.000 0.830 251 N CB 0.156 38.849 38.487 0.344 0.000 1.008 251 N HN 0.229 nan 8.380 nan 0.000 0.481 252 G N 0.042 108.806 108.800 -0.060 0.000 2.570 252 G HA2 0.204 4.171 3.960 0.012 0.000 0.276 252 G HA3 0.204 4.171 3.960 0.012 0.000 0.276 252 G C 0.086 175.002 174.900 0.026 0.000 1.346 252 G CA -0.541 44.548 45.100 -0.018 0.000 1.034 252 G HN 0.160 nan 8.290 nan 0.000 0.512 253 R N -1.344 119.148 120.500 -0.014 0.000 2.490 253 R HA 0.101 4.448 4.340 0.012 0.000 0.280 253 R C -0.920 175.394 176.300 0.024 0.000 1.077 253 R CA -0.382 55.727 56.100 0.016 0.000 1.065 253 R CB 0.803 31.065 30.300 -0.063 0.000 1.003 253 R HN 0.499 nan 8.270 nan 0.000 0.470 254 Y N 3.725 124.023 120.300 -0.002 0.000 2.530 254 Y HA 0.043 4.596 4.550 0.005 0.000 0.340 254 Y C 0.588 176.484 175.900 -0.007 0.000 1.247 254 Y CA 0.148 58.260 58.100 0.019 0.000 1.727 254 Y CB -0.105 38.395 38.460 0.066 0.000 1.613 254 Y HN 0.542 nan 8.280 nan 0.000 0.464 255 L N 3.383 124.482 121.223 -0.207 0.000 2.529 255 L HA 0.193 4.540 4.340 0.012 0.000 0.223 255 L C 0.396 177.114 176.870 -0.255 0.000 1.113 255 L CA 0.069 54.788 54.840 -0.202 0.000 0.861 255 L CB -0.113 41.752 42.059 -0.322 0.000 1.012 255 L HN 0.451 nan 8.230 nan 0.000 0.461 256 R N 0.632 120.898 120.500 -0.390 0.000 2.598 256 R HA -0.090 4.257 4.340 0.012 0.000 0.323 256 R C 0.534 176.306 176.300 -0.880 0.000 0.993 256 R CA 0.153 55.837 56.100 -0.693 0.000 0.724 256 R CB -2.139 27.834 30.300 -0.544 0.000 2.060 256 R HN 0.541 nan 8.270 nan 0.000 0.470 257 G N 0.236 108.494 108.800 -0.903 0.000 2.512 257 G HA2 -0.363 3.604 3.960 0.012 0.000 0.240 257 G HA3 -0.363 3.604 3.960 0.012 0.000 0.240 257 G C -0.010 174.341 174.900 -0.915 0.000 1.246 257 G CA -0.029 44.380 45.100 -1.152 0.000 0.919 257 G HN 1.113 nan 8.290 nan 0.000 0.577 258 T N -0.798 113.488 114.554 -0.447 0.000 2.901 258 T HA 0.559 4.917 4.350 0.012 0.000 0.301 258 T C 0.077 174.678 174.700 -0.164 0.000 1.012 258 T CA 0.940 62.921 62.100 -0.199 0.000 1.135 258 T CB 1.007 69.867 68.868 -0.014 0.000 0.936 258 T HN 1.931 nan 8.240 nan 0.000 0.539 259 H N -0.125 118.889 119.070 -0.093 0.000 2.806 259 H HA 0.682 5.244 4.556 0.010 0.000 0.367 259 H C 0.996 176.324 175.328 -0.000 0.000 1.136 259 H CA -0.809 55.198 56.048 -0.068 0.000 1.178 259 H CB 1.125 30.832 29.762 -0.092 0.000 1.718 259 H HN 0.573 nan 8.280 nan 0.000 0.540 260 G N 1.339 110.216 108.800 0.128 0.000 2.453 260 G HA2 -0.183 3.784 3.960 0.012 0.000 0.215 260 G HA3 -0.183 3.784 3.960 0.012 0.000 0.215 260 G C 0.375 175.397 174.900 0.203 0.000 1.201 260 G CA 0.529 45.696 45.100 0.112 0.000 0.784 260 G HN 0.972 nan 8.290 nan 0.000 0.545 261 S N -0.191 115.642 115.700 0.222 0.000 2.553 261 S HA 0.083 4.561 4.470 0.012 0.000 0.293 261 S C -0.263 174.568 174.600 0.385 0.000 1.296 261 S CA -0.554 57.781 58.200 0.226 0.000 1.046 261 S CB 0.409 63.669 63.200 0.100 0.000 0.810 261 S HN 0.350 nan 8.310 nan 0.000 0.505 262 F N 3.365 123.419 119.950 0.173 0.000 2.404 262 F HA 0.510 5.044 4.527 0.011 0.000 0.358 262 F C 0.937 176.939 175.800 0.337 0.000 1.120 262 F CA -0.336 57.788 58.000 0.208 0.000 1.144 262 F CB -0.103 38.963 39.000 0.109 0.000 1.133 262 F HN 1.230 nan 8.300 nan 0.000 0.495 263 A N 4.458 127.183 122.820 -0.159 0.000 2.832 263 A HA -0.326 4.001 4.320 0.012 0.000 0.280 263 A C 0.733 178.433 177.584 0.194 0.000 1.464 263 A CA 1.322 53.272 52.037 -0.144 0.000 0.804 263 A CB -2.647 15.736 19.000 -1.030 0.000 1.020 263 A HN 1.004 nan 8.150 nan 0.000 0.563 264 N N -0.573 118.216 118.700 0.148 0.000 2.177 264 N HA 0.333 5.081 4.740 0.012 0.000 0.218 264 N C 0.613 176.045 175.510 -0.130 0.000 1.182 264 N CA 0.857 53.950 53.050 0.072 0.000 0.882 264 N CB -0.308 38.202 38.487 0.038 0.000 1.052 264 N HN 0.778 nan 8.380 nan 0.000 0.519 265 G N 0.455 109.123 108.800 -0.221 0.000 2.531 265 G HA2 0.509 4.477 3.960 0.012 0.000 0.281 265 G HA3 0.509 4.477 3.960 0.012 0.000 0.281 265 G C -0.272 174.575 174.900 -0.088 0.000 1.382 265 G CA -0.847 44.098 45.100 -0.258 0.000 1.045 265 G HN 0.186 nan 8.290 nan 0.000 0.533 266 I N 2.091 122.627 120.570 -0.056 0.000 2.352 266 I HA 0.081 4.258 4.170 0.012 0.000 0.303 266 I C -0.480 175.724 176.117 0.145 0.000 1.194 266 I CA -0.208 61.093 61.300 0.002 0.000 1.518 266 I CB -0.573 37.435 38.000 0.015 0.000 1.489 266 I HN 0.096 nan 8.210 nan 0.000 0.702 267 N N 5.369 124.119 118.700 0.083 0.000 2.372 267 N HA 0.282 5.029 4.740 0.012 0.000 0.291 267 N C -1.284 174.352 175.510 0.209 0.000 1.024 267 N CA -0.450 52.705 53.050 0.174 0.000 0.873 267 N CB 2.242 40.813 38.487 0.139 0.000 1.206 267 N HN 0.489 nan 8.380 nan 0.000 0.486 268 W N 4.056 125.436 121.300 0.133 0.000 2.393 268 W HA 0.219 4.886 4.660 0.011 0.000 0.315 268 W C 1.005 177.496 176.519 -0.047 0.000 1.009 268 W CA -0.656 56.726 57.345 0.062 0.000 1.313 268 W CB 1.081 30.617 29.460 0.126 0.000 1.269 268 W HN 0.663 nan 8.180 nan 0.000 0.420 269 K N 1.992 122.154 120.400 -0.397 0.000 1.988 269 K HA -0.263 4.065 4.320 0.012 0.000 0.221 269 K C 1.973 178.426 176.600 -0.245 0.000 1.053 269 K CA 2.921 58.887 56.287 -0.536 0.000 0.959 269 K CB -0.413 31.692 32.500 -0.657 0.000 0.728 269 K HN 0.442 nan 8.250 nan 0.000 0.447 270 S N -0.659 114.934 115.700 -0.178 0.000 2.493 270 S HA -0.064 4.413 4.470 0.012 0.000 0.243 270 S C 1.745 176.443 174.600 0.164 0.000 0.991 270 S CA 0.969 59.166 58.200 -0.005 0.000 0.957 270 S CB -0.348 62.856 63.200 0.006 0.000 0.756 270 S HN 0.518 nan 8.310 nan 0.000 0.521 271 G N 1.286 110.304 108.800 0.363 0.000 2.572 271 G HA2 0.183 4.151 3.960 0.012 0.000 0.214 271 G HA3 0.183 4.151 3.960 0.012 0.000 0.214 271 G C 1.108 176.131 174.900 0.205 0.000 1.246 271 G CA 0.074 45.417 45.100 0.406 0.000 0.835 271 G HN 0.518 nan 8.290 nan 0.000 0.551 272 K N -0.493 119.995 120.400 0.146 0.000 2.589 272 K HA 0.420 4.747 4.320 0.012 0.000 0.198 272 K C 0.305 176.859 176.600 -0.078 0.000 1.114 272 K CA 0.336 56.568 56.287 -0.091 0.000 1.070 272 K CB 1.404 33.656 32.500 -0.413 0.000 0.860 272 K HN 0.663 nan 8.250 nan 0.000 0.536 273 G N 0.418 109.174 108.800 -0.074 0.000 2.796 273 G HA2 -0.307 3.660 3.960 0.012 0.000 0.571 273 G HA3 -0.307 3.660 3.960 0.012 0.000 0.571 273 G C -0.131 174.682 174.900 -0.145 0.000 1.370 273 G CA -0.544 44.467 45.100 -0.148 0.000 0.856 273 G HN 0.190 nan 8.290 nan 0.000 0.538 274 Y N 0.539 120.818 120.300 -0.035 0.000 2.578 274 Y HA 0.162 4.719 4.550 0.011 0.000 0.297 274 Y C 2.273 178.118 175.900 -0.091 0.000 1.176 274 Y CA 0.978 59.019 58.100 -0.098 0.000 1.315 274 Y CB 0.302 38.615 38.460 -0.245 0.000 1.031 274 Y HN 0.424 nan 8.280 nan 0.000 0.524 275 N N -1.071 117.598 118.700 -0.051 0.000 2.291 275 N HA 0.024 4.772 4.740 0.012 0.000 0.244 275 N C -1.315 173.848 175.510 -0.580 0.000 1.216 275 N CA 0.122 52.901 53.050 -0.451 0.000 0.879 275 N CB 0.570 38.953 38.487 -0.173 0.000 1.167 275 N HN 0.205 nan 8.380 nan 0.000 0.515 276 Y N 0.421 120.478 120.300 -0.405 0.000 2.386 276 Y HA 0.315 4.873 4.550 0.013 0.000 0.334 276 Y C -0.878 174.959 175.900 -0.105 0.000 1.002 276 Y CA -0.737 57.204 58.100 -0.265 0.000 1.068 276 Y CB 1.708 39.992 38.460 -0.294 0.000 1.203 276 Y HN -0.230 nan 8.280 nan 0.000 0.443 277 S N 6.017 121.505 115.700 -0.352 0.000 2.498 277 S HA 0.420 4.897 4.470 0.012 0.000 0.324 277 S C -1.090 173.377 174.600 -0.221 0.000 1.071 277 S CA -0.384 57.712 58.200 -0.173 0.000 1.113 277 S CB -0.125 62.983 63.200 -0.152 0.000 0.976 277 S HN 0.579 nan 8.310 nan 0.000 0.462 278 Y N 3.060 123.386 120.300 0.044 0.000 2.652 278 Y HA 0.029 4.586 4.550 0.012 0.000 0.344 278 Y C 1.795 177.556 175.900 -0.231 0.000 1.254 278 Y CA 0.446 58.570 58.100 0.041 0.000 1.480 278 Y CB 0.543 39.005 38.460 0.003 0.000 1.345 278 Y HN 0.649 nan 8.280 nan 0.000 0.617 279 K N 0.476 120.614 120.400 -0.437 0.000 2.155 279 K HA 0.058 4.386 4.320 0.012 0.000 0.203 279 K C -0.597 175.897 176.600 -0.176 0.000 1.052 279 K CA 0.874 56.617 56.287 -0.905 0.000 0.948 279 K CB 0.196 31.862 32.500 -1.390 0.000 0.728 279 K HN 0.431 nan 8.250 nan 0.000 0.448 280 V N -0.109 119.745 119.914 -0.101 0.000 2.888 280 V HA 0.302 4.429 4.120 0.012 0.000 0.309 280 V C -1.288 174.745 176.094 -0.100 0.000 1.114 280 V CA -0.938 61.326 62.300 -0.060 0.000 0.940 280 V CB 1.823 33.581 31.823 -0.108 0.000 1.021 280 V HN 0.155 nan 8.190 nan 0.000 0.426 281 S N 3.254 118.886 115.700 -0.113 0.000 2.566 281 S HA 0.709 5.186 4.470 0.012 0.000 0.273 281 S C -1.563 172.913 174.600 -0.206 0.000 1.157 281 S CA -0.563 57.529 58.200 -0.181 0.000 0.938 281 S CB 1.949 65.064 63.200 -0.142 0.000 1.087 281 S HN 0.795 nan 8.310 nan 0.000 0.474 282 E N 3.594 123.640 120.200 -0.256 0.000 2.291 282 E HA 0.359 4.716 4.350 0.012 0.000 0.276 282 E C -1.199 175.173 176.600 -0.381 0.000 0.896 282 E CA -0.450 55.760 56.400 -0.316 0.000 0.774 282 E CB 2.099 31.629 29.700 -0.284 0.000 1.227 282 E HN 0.677 nan 8.360 nan 0.000 0.413 283 M N 3.708 122.990 119.600 -0.530 0.000 2.167 283 M HA 0.416 4.903 4.480 0.012 0.000 0.333 283 M C -0.420 175.294 176.300 -0.977 0.000 1.030 283 M CA -0.596 54.286 55.300 -0.697 0.000 0.963 283 M CB 1.216 33.360 32.600 -0.760 0.000 1.589 283 M HN 0.335 nan 8.290 nan 0.000 0.431 284 K N 1.868 121.960 120.400 -0.513 0.000 2.482 284 K HA 0.874 5.201 4.320 0.012 0.000 0.257 284 K C -1.203 175.506 176.600 0.181 0.000 0.969 284 K CA -0.948 55.231 56.287 -0.180 0.000 0.842 284 K CB 2.461 34.854 32.500 -0.178 0.000 1.359 284 K HN 0.547 nan 8.250 nan 0.000 0.441 285 V N -1.946 118.207 119.914 0.398 0.000 3.074 285 V HA 0.791 4.919 4.120 0.012 0.000 0.314 285 V C -0.988 175.304 176.094 0.329 0.000 1.117 285 V CA -1.002 61.554 62.300 0.428 0.000 1.014 285 V CB 1.912 33.917 31.823 0.305 0.000 1.057 285 V HN 1.015 nan 8.190 nan 0.000 0.438 286 R N 1.994 122.552 120.500 0.096 0.000 2.563 286 R HA 0.521 4.868 4.340 0.012 0.000 0.262 286 R C -3.268 172.922 176.300 -0.184 0.000 1.128 286 R CA -1.412 54.535 56.100 -0.254 0.000 0.969 286 R CB 2.882 32.597 30.300 -0.975 0.000 1.251 286 R HN 0.659 nan 8.270 nan 0.000 0.442 287 P HA 0.161 nan 4.420 nan 0.000 0.271 287 P C -0.823 176.398 177.300 -0.133 0.000 1.220 287 P CA -0.065 62.973 63.100 -0.103 0.000 0.768 287 P CB 1.356 33.002 31.700 -0.089 0.000 0.848 288 A N 0.000 122.771 122.820 -0.082 0.000 2.254 288 A HA 0.000 4.327 4.320 0.012 0.000 0.244 288 A CA 0.000 51.991 52.037 -0.076 0.000 0.836 288 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486