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 2j3u_1_C 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 0.000 174.614 174.700 -0.144 0.000 1.109 75 T CA 0.000 62.016 62.100 -0.140 0.000 1.349 75 T CB 0.000 68.780 68.868 -0.147 0.000 0.612 76 G N 1.726 110.450 108.800 -0.126 0.000 2.933 76 G HA2 0.758 4.718 3.960 -0.001 0.000 0.203 76 G HA3 0.758 4.718 3.960 -0.001 0.000 0.203 76 G C -2.975 171.956 174.900 0.052 0.000 1.170 76 G CA -0.733 44.340 45.100 -0.046 0.000 0.880 76 G HN 0.222 nan 8.290 nan 0.000 0.573 77 P HA 0.297 nan 4.420 nan 0.000 0.271 77 P C -0.176 177.189 177.300 0.108 0.000 1.233 77 P CA -0.074 63.065 63.100 0.065 0.000 0.764 77 P CB 1.566 33.266 31.700 -0.002 0.000 0.825 78 R N 1.123 121.643 120.500 0.034 0.000 2.279 78 R HA 0.144 4.483 4.340 -0.001 0.000 0.195 78 R C 1.000 177.287 176.300 -0.022 0.000 0.905 78 R CA 0.677 56.796 56.100 0.032 0.000 1.044 78 R CB 0.095 30.406 30.300 0.019 0.000 1.056 78 R HN 0.602 nan 8.270 nan 0.000 0.535 79 T N -4.311 110.209 114.554 -0.056 0.000 2.865 79 T HA 0.202 4.552 4.350 -0.001 0.000 0.294 79 T C 1.081 175.707 174.700 -0.123 0.000 1.119 79 T CA -0.808 61.245 62.100 -0.079 0.000 1.007 79 T CB 1.724 70.544 68.868 -0.079 0.000 1.225 79 T HN -0.023 nan 8.240 nan 0.000 0.515 80 c N 0.549 119.073 118.600 -0.126 0.000 2.432 80 c HA 0.069 4.639 4.570 -0.001 0.000 0.280 80 c C 2.663 176.639 174.090 -0.190 0.000 1.353 80 c CA 0.881 57.108 56.329 -0.171 0.000 1.766 80 c CB -1.199 41.239 42.510 -0.119 0.000 1.924 80 c HN 1.072 nan 8.230 nan 0.000 0.509 81 K N 1.785 122.081 120.400 -0.174 0.000 2.097 81 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 81 K C 1.358 177.864 176.600 -0.156 0.000 1.049 81 K CA 1.867 58.045 56.287 -0.181 0.000 0.933 81 K CB -0.517 31.869 32.500 -0.190 0.000 0.717 81 K HN 0.369 nan 8.250 nan 0.000 0.442 82 D N 0.227 120.542 120.400 -0.141 0.000 2.117 82 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 82 D C 1.903 178.110 176.300 -0.154 0.000 0.987 82 D CA 1.178 55.105 54.000 -0.122 0.000 0.829 82 D CB -0.147 40.597 40.800 -0.093 0.000 0.961 82 D HN 0.206 nan 8.370 nan 0.000 0.460 83 L N 0.085 121.170 121.223 -0.231 0.000 2.046 83 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 83 L C 2.371 179.097 176.870 -0.240 0.000 1.077 83 L CA 0.450 55.080 54.840 -0.350 0.000 0.747 83 L CB -0.347 41.333 42.059 -0.631 0.000 0.896 83 L HN 0.085 nan 8.230 nan 0.000 0.432 84 L N -0.008 121.075 121.223 -0.233 0.000 2.042 84 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 84 L C 1.959 178.688 176.870 -0.234 0.000 1.076 84 L CA 1.930 56.632 54.840 -0.230 0.000 0.749 84 L CB -0.707 41.255 42.059 -0.160 0.000 0.893 84 L HN 0.213 nan 8.230 nan 0.000 0.432 85 D N -0.412 119.895 120.400 -0.155 0.000 2.263 85 D HA -0.129 4.510 4.640 -0.001 0.000 0.208 85 D C 1.947 178.184 176.300 -0.105 0.000 0.971 85 D CA 0.909 54.843 54.000 -0.110 0.000 0.867 85 D CB -0.098 40.654 40.800 -0.081 0.000 0.929 85 D HN 0.436 nan 8.370 nan 0.000 0.492 86 R N -0.554 119.885 120.500 -0.101 0.000 2.334 86 R HA 0.236 4.575 4.340 -0.001 0.000 0.220 86 R C 1.004 177.235 176.300 -0.115 0.000 0.917 86 R CA 0.437 56.509 56.100 -0.047 0.000 1.073 86 R CB 0.543 30.865 30.300 0.038 0.000 1.056 86 R HN 0.106 nan 8.270 nan 0.000 0.506 87 G N 0.878 109.473 108.800 -0.341 0.000 2.134 87 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.209 87 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.209 87 G C -0.628 173.776 174.900 -0.826 0.000 0.993 87 G CA -0.438 44.256 45.100 -0.677 0.000 0.669 87 G HN 0.433 nan 8.290 nan 0.000 0.519 88 H N -0.125 118.572 119.070 -0.622 0.000 3.008 88 H HA 0.511 5.067 4.556 -0.001 0.000 0.268 88 H C 0.751 175.868 175.328 -0.353 0.000 1.323 88 H CA -0.463 55.365 56.048 -0.367 0.000 1.401 88 H CB -0.044 29.531 29.762 -0.312 0.000 1.556 88 H HN 0.216 nan 8.280 nan 0.000 0.502 89 F N 1.080 121.066 119.950 0.059 0.000 2.776 89 F HA 0.113 4.639 4.527 -0.001 0.000 0.300 89 F C 0.074 175.907 175.800 0.055 0.000 1.116 89 F CA -0.102 57.921 58.000 0.039 0.000 1.375 89 F CB 0.325 39.331 39.000 0.010 0.000 1.109 89 F HN 0.315 nan 8.300 nan 0.000 0.585 90 L N -0.133 121.229 121.223 0.233 0.000 2.295 90 L HA 0.349 4.689 4.340 -0.001 0.000 0.285 90 L C 0.536 177.516 176.870 0.182 0.000 1.035 90 L CA -0.692 54.257 54.840 0.181 0.000 0.806 90 L CB 1.222 43.374 42.059 0.154 0.000 1.214 90 L HN -0.194 nan 8.230 nan 0.000 0.426 91 S N 1.440 117.216 115.700 0.127 0.000 2.568 91 S HA 0.713 5.182 4.470 -0.001 0.000 0.282 91 S C 0.412 175.059 174.600 0.079 0.000 1.338 91 S CA 0.271 58.528 58.200 0.095 0.000 1.045 91 S CB 0.828 64.056 63.200 0.047 0.000 0.873 91 S HN 1.018 nan 8.310 nan 0.000 0.516 92 G N 0.648 109.455 108.800 0.011 0.000 2.359 92 G HA2 0.241 4.200 3.960 -0.001 0.000 0.293 92 G HA3 0.241 4.200 3.960 -0.001 0.000 0.293 92 G C -2.237 172.521 174.900 -0.236 0.000 1.300 92 G CA -1.165 43.889 45.100 -0.078 0.000 0.888 92 G HN 0.564 nan 8.290 nan 0.000 0.541 93 W N 0.782 121.948 121.300 -0.223 0.000 2.322 93 W HA 0.714 5.374 4.660 -0.000 0.000 0.307 93 W C 0.315 176.596 176.519 -0.397 0.000 1.220 93 W CA 0.195 57.411 57.345 -0.215 0.000 1.210 93 W CB 1.039 30.390 29.460 -0.183 0.000 1.223 93 W HN 0.606 nan 8.180 nan 0.000 0.511 94 H N 0.057 119.166 119.070 0.065 0.000 2.865 94 H HA 0.470 5.026 4.556 -0.001 0.000 0.372 94 H C -0.407 174.889 175.328 -0.052 0.000 1.173 94 H CA -0.995 55.042 56.048 -0.018 0.000 1.147 94 H CB 1.537 31.227 29.762 -0.121 0.000 1.805 94 H HN 0.051 nan 8.280 nan 0.000 0.553 95 T N 3.170 117.738 114.554 0.024 0.000 2.743 95 T HA 0.434 4.784 4.350 -0.001 0.000 0.293 95 T C 0.382 174.922 174.700 -0.265 0.000 0.945 95 T CA -0.547 61.468 62.100 -0.143 0.000 1.030 95 T CB -0.278 68.473 68.868 -0.195 0.000 0.912 95 T HN 0.435 nan 8.240 nan 0.000 0.483 96 I N -0.474 119.904 120.570 -0.319 0.000 3.133 96 I HA 0.726 4.896 4.170 -0.001 0.000 0.311 96 I C -1.400 174.393 176.117 -0.540 0.000 1.072 96 I CA -1.601 59.506 61.300 -0.322 0.000 1.015 96 I CB 1.553 39.467 38.000 -0.142 0.000 1.233 96 I HN 0.375 nan 8.210 nan 0.000 0.473 97 Y N 2.314 122.598 120.300 -0.027 0.000 2.338 97 Y HA 0.568 5.117 4.550 -0.001 0.000 0.328 97 Y C -0.047 175.838 175.900 -0.025 0.000 0.965 97 Y CA -0.615 57.472 58.100 -0.022 0.000 1.208 97 Y CB 1.373 39.820 38.460 -0.022 0.000 1.132 97 Y HN 0.373 nan 8.280 nan 0.000 0.469 98 L N 4.997 126.270 121.223 0.083 0.000 2.461 98 L HA 0.091 4.430 4.340 -0.001 0.000 0.259 98 L C -1.142 175.754 176.870 0.043 0.000 1.248 98 L CA -1.423 53.440 54.840 0.037 0.000 0.823 98 L CB 0.270 42.337 42.059 0.014 0.000 1.111 98 L HN 0.394 nan 8.230 nan 0.000 0.516 99 P HA -0.202 nan 4.420 nan 0.000 0.217 99 P C 0.494 177.802 177.300 0.013 0.000 1.148 99 P CA 1.435 64.536 63.100 0.001 0.000 0.834 99 P CB -0.053 31.632 31.700 -0.024 0.000 0.783 100 D N -3.413 117.001 120.400 0.023 0.000 2.340 100 D HA 0.011 4.651 4.640 -0.001 0.000 0.220 100 D C 0.526 176.850 176.300 0.040 0.000 1.039 100 D CA -0.197 53.819 54.000 0.028 0.000 0.866 100 D CB -0.975 39.844 40.800 0.031 0.000 0.913 100 D HN 0.094 nan 8.370 nan 0.000 0.523 101 C N -0.326 119.013 119.300 0.065 0.000 5.274 101 C HA -0.161 4.298 4.460 -0.001 0.000 0.221 101 C C 0.553 175.644 174.990 0.169 0.000 1.144 101 C CA -0.212 58.864 59.018 0.096 0.000 1.319 101 C CB -2.563 25.193 27.740 0.027 0.000 1.897 101 C HN 0.620 nan 8.230 nan 0.000 0.648 102 R N 2.179 122.755 120.500 0.126 0.000 2.347 102 R HA 0.355 4.694 4.340 -0.001 0.000 0.304 102 R C -2.076 174.285 176.300 0.101 0.000 1.072 102 R CA -0.660 55.505 56.100 0.109 0.000 0.980 102 R CB 0.734 31.067 30.300 0.056 0.000 0.986 102 R HN 0.337 nan 8.270 nan 0.000 0.448 103 P HA 0.030 nan 4.420 nan 0.000 0.271 103 P C -1.307 175.907 177.300 -0.142 0.000 1.216 103 P CA -0.212 62.783 63.100 -0.175 0.000 0.776 103 P CB 0.984 32.623 31.700 -0.101 0.000 0.881 104 L N 2.905 124.006 121.223 -0.204 0.000 2.464 104 L HA 0.408 4.747 4.340 -0.001 0.000 0.266 104 L C -0.615 176.197 176.870 -0.098 0.000 0.965 104 L CA -0.118 54.656 54.840 -0.110 0.000 0.833 104 L CB 2.080 44.097 42.059 -0.069 0.000 1.296 104 L HN 0.209 nan 8.230 nan 0.000 0.405 105 T N 4.712 119.245 114.554 -0.035 0.000 2.728 105 T HA 0.617 4.966 4.350 -0.001 0.000 0.296 105 T C -0.214 174.612 174.700 0.209 0.000 0.940 105 T CA -0.205 61.928 62.100 0.055 0.000 1.013 105 T CB 0.545 69.430 68.868 0.028 0.000 0.912 105 T HN 0.579 nan 8.240 nan 0.000 0.484 106 V N 1.998 122.011 119.914 0.165 0.000 3.074 106 V HA 0.786 4.905 4.120 -0.001 0.000 0.314 106 V C -0.736 175.115 176.094 -0.405 0.000 1.117 106 V CA -1.506 60.786 62.300 -0.013 0.000 1.014 106 V CB 1.865 33.653 31.823 -0.057 0.000 1.057 106 V HN 0.599 nan 8.190 nan 0.000 0.438 107 L N 2.921 123.563 121.223 -0.968 0.000 2.260 107 L HA 0.614 4.953 4.340 -0.001 0.000 0.289 107 L C -0.149 176.472 176.870 -0.414 0.000 1.057 107 L CA 0.193 54.344 54.840 -1.148 0.000 0.811 107 L CB 0.020 41.286 42.059 -1.322 0.000 1.184 107 L HN 0.932 nan 8.230 nan 0.000 0.429 108 c N 3.983 122.445 118.600 -0.231 0.000 2.347 108 c HA 0.335 4.905 4.570 -0.001 0.000 0.353 108 c C 0.138 174.210 174.090 -0.031 0.000 1.273 108 c CA -0.787 55.500 56.329 -0.070 0.000 1.861 108 c CB 0.280 42.771 42.510 -0.032 0.000 2.420 108 c HN 0.722 nan 8.230 nan 0.000 0.542 109 D N 3.770 124.189 120.400 0.032 0.000 2.380 109 D HA 0.243 4.883 4.640 -0.001 0.000 0.230 109 D C 0.487 176.864 176.300 0.128 0.000 1.154 109 D CA -0.251 53.793 54.000 0.072 0.000 0.859 109 D CB 0.718 41.565 40.800 0.078 0.000 1.045 109 D HN 0.372 nan 8.370 nan 0.000 0.495 110 M N 2.266 121.922 119.600 0.093 0.000 2.371 110 M HA 0.071 4.551 4.480 -0.001 0.000 0.246 110 M C 0.794 177.162 176.300 0.113 0.000 1.103 110 M CA -0.040 55.319 55.300 0.097 0.000 1.010 110 M CB 0.136 32.792 32.600 0.094 0.000 1.457 110 M HN 0.317 nan 8.290 nan 0.000 0.486 111 D N 0.683 121.141 120.400 0.096 0.000 2.414 111 D HA 0.048 4.687 4.640 -0.001 0.000 0.237 111 D C 0.012 176.347 176.300 0.058 0.000 0.975 111 D CA 0.894 54.932 54.000 0.063 0.000 0.917 111 D CB 0.494 41.311 40.800 0.029 0.000 1.061 111 D HN 0.111 nan 8.370 nan 0.000 0.480 112 T N 1.837 116.425 114.554 0.057 0.000 2.902 112 T HA -0.001 4.349 4.350 -0.001 0.000 0.301 112 T C -0.000 174.782 174.700 0.137 0.000 1.012 112 T CA 0.018 62.117 62.100 -0.002 0.000 1.151 112 T CB 0.593 69.374 68.868 -0.145 0.000 0.946 112 T HN 0.109 nan 8.240 nan 0.000 0.542 113 D N 1.848 122.270 120.400 0.036 0.000 2.740 113 D HA -0.209 4.430 4.640 -0.001 0.000 0.231 113 D C 1.258 177.694 176.300 0.227 0.000 1.194 113 D CA 1.850 55.916 54.000 0.111 0.000 0.673 113 D CB -1.324 39.553 40.800 0.128 0.000 0.995 113 D HN 1.145 nan 8.370 nan 0.000 0.411 114 G N -1.028 107.836 108.800 0.106 0.000 2.205 114 G HA2 0.010 3.970 3.960 -0.001 0.000 0.261 114 G HA3 0.010 3.970 3.960 -0.001 0.000 0.261 114 G C 1.306 176.232 174.900 0.044 0.000 0.980 114 G CA 0.751 45.882 45.100 0.051 0.000 0.632 114 G HN 1.818 nan 8.290 nan 0.000 0.533 115 G N -1.013 107.873 108.800 0.143 0.000 2.804 115 G HA2 0.426 4.386 3.960 -0.001 0.000 0.230 115 G HA3 0.426 4.386 3.960 -0.001 0.000 0.230 115 G C 1.551 176.377 174.900 -0.123 0.000 1.386 115 G CA 1.330 46.505 45.100 0.124 0.000 0.875 115 G HN 2.569 nan 8.290 nan 0.000 0.557 116 G N -2.650 106.086 108.800 -0.107 0.000 2.141 116 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.231 116 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.231 116 G C 0.263 174.994 174.900 -0.282 0.000 0.984 116 G CA 0.852 45.810 45.100 -0.237 0.000 0.660 116 G HN 1.498 nan 8.290 nan 0.000 0.525 117 W N 0.727 121.991 121.300 -0.061 0.000 2.365 117 W HA 0.610 5.269 4.660 -0.001 0.000 0.316 117 W C 0.512 176.993 176.519 -0.063 0.000 1.164 117 W CA -0.439 56.874 57.345 -0.053 0.000 1.204 117 W CB 1.215 30.640 29.460 -0.058 0.000 1.213 117 W HN 0.027 nan 8.180 nan 0.000 0.539 118 T N 3.089 117.762 114.554 0.198 0.000 2.738 118 T HA 0.303 4.653 4.350 -0.001 0.000 0.298 118 T C -0.193 174.588 174.700 0.136 0.000 0.962 118 T CA -0.587 61.577 62.100 0.106 0.000 0.972 118 T CB 0.279 69.199 68.868 0.086 0.000 0.928 118 T HN 0.091 nan 8.240 nan 0.000 0.474 119 V N 5.818 125.759 119.914 0.046 0.000 2.432 119 V HA 0.235 4.355 4.120 -0.001 0.000 0.271 119 V C 0.696 176.871 176.094 0.134 0.000 1.046 119 V CA -0.274 62.027 62.300 0.001 0.000 0.945 119 V CB -0.044 31.767 31.823 -0.021 0.000 0.992 119 V HN 0.977 nan 8.190 nan 0.000 0.471 120 F N 1.380 121.329 119.950 -0.000 0.000 2.704 120 F HA 0.486 5.013 4.527 -0.001 0.000 0.304 120 F C 0.552 176.217 175.800 -0.226 0.000 1.094 120 F CA -0.101 57.862 58.000 -0.061 0.000 1.275 120 F CB 0.431 39.294 39.000 -0.228 0.000 1.073 120 F HN 0.438 nan 8.300 nan 0.000 0.586 121 Q N 1.918 121.381 119.800 -0.562 0.000 2.345 121 Q HA 0.500 4.839 4.340 -0.001 0.000 0.275 121 Q C -1.689 173.960 176.000 -0.585 0.000 1.063 121 Q CA -0.651 54.903 55.803 -0.415 0.000 0.819 121 Q CB 2.946 31.693 28.738 0.014 0.000 1.356 121 Q HN 0.532 nan 8.270 nan 0.000 0.418 122 R N 2.453 122.570 120.500 -0.637 0.000 2.515 122 R HA 0.464 4.803 4.340 -0.001 0.000 0.278 122 R C -1.395 174.765 176.300 -0.234 0.000 1.107 122 R CA -0.507 55.311 56.100 -0.469 0.000 0.945 122 R CB 1.160 31.119 30.300 -0.568 0.000 1.219 122 R HN 0.504 nan 8.270 nan 0.000 0.434 123 R N 3.269 123.669 120.500 -0.167 0.000 2.599 123 R HA 0.383 4.722 4.340 -0.001 0.000 0.295 123 R C 0.249 176.549 176.300 -0.000 0.000 0.963 123 R CA -0.535 55.513 56.100 -0.087 0.000 0.883 123 R CB 1.913 32.163 30.300 -0.083 0.000 1.171 123 R HN 0.567 nan 8.270 nan 0.000 0.450 124 V N -2.082 117.842 119.914 0.015 0.000 3.264 124 V HA 0.203 4.322 4.120 -0.001 0.000 0.262 124 V C 0.301 176.380 176.094 -0.025 0.000 1.616 124 V CA 0.668 62.979 62.300 0.019 0.000 1.033 124 V CB 0.506 32.331 31.823 0.003 0.000 0.865 124 V HN 0.713 nan 8.190 nan 0.000 0.420 125 D N -0.343 119.860 120.400 -0.329 0.000 2.489 125 D HA 0.226 4.866 4.640 -0.001 0.000 0.343 125 D C 1.450 177.176 176.300 -0.955 0.000 1.295 125 D CA 0.733 54.439 54.000 -0.490 0.000 0.908 125 D CB 0.115 40.825 40.800 -0.150 0.000 1.382 125 D HN 1.273 nan 8.370 nan 0.000 0.468 126 G N 0.801 108.856 108.800 -1.241 0.000 2.143 126 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.248 126 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.248 126 G C 1.133 175.909 174.900 -0.207 0.000 0.991 126 G CA 1.011 45.647 45.100 -0.773 0.000 0.689 126 G HN 0.896 nan 8.290 nan 0.000 0.522 127 S N -1.848 113.775 115.700 -0.130 0.000 2.453 127 S HA 0.364 4.833 4.470 -0.001 0.000 0.231 127 S C 0.900 175.549 174.600 0.082 0.000 1.005 127 S CA 0.970 59.167 58.200 -0.006 0.000 0.949 127 S CB 0.560 63.765 63.200 0.008 0.000 0.774 127 S HN 0.903 nan 8.310 nan 0.000 0.510 128 V N 2.571 122.589 119.914 0.173 0.000 2.513 128 V HA 0.384 4.504 4.120 -0.001 0.000 0.299 128 V C -0.527 175.786 176.094 0.365 0.000 1.035 128 V CA -1.015 61.449 62.300 0.273 0.000 0.889 128 V CB 1.636 33.690 31.823 0.384 0.000 0.988 128 V HN 0.216 nan 8.190 nan 0.000 0.440 129 D N 2.710 123.240 120.400 0.218 0.000 2.358 129 D HA 0.165 4.804 4.640 -0.001 0.000 0.258 129 D C 0.224 176.628 176.300 0.172 0.000 1.223 129 D CA 0.248 54.369 54.000 0.202 0.000 0.886 129 D CB 0.572 41.414 40.800 0.070 0.000 1.120 129 D HN 0.436 nan 8.370 nan 0.000 0.482 130 F N 2.603 122.668 119.950 0.191 0.000 2.727 130 F HA 0.066 4.593 4.527 -0.001 0.000 0.302 130 F C 0.536 176.510 175.800 0.289 0.000 1.097 130 F CA -0.501 57.667 58.000 0.281 0.000 1.330 130 F CB 0.205 39.453 39.000 0.412 0.000 1.084 130 F HN 0.379 nan 8.300 nan 0.000 0.578 131 Y N 3.191 123.605 120.300 0.190 0.000 2.667 131 Y HA 0.336 4.886 4.550 -0.001 0.000 0.340 131 Y C 0.122 176.056 175.900 0.057 0.000 1.303 131 Y CA -1.039 57.148 58.100 0.145 0.000 1.769 131 Y CB -0.746 37.773 38.460 0.098 0.000 1.804 131 Y HN -0.150 nan 8.280 nan 0.000 0.451 132 R N 1.675 122.153 120.500 -0.036 0.000 2.902 132 R HA 0.287 4.626 4.340 -0.001 0.000 0.258 132 R C -0.201 176.103 176.300 0.006 0.000 1.071 132 R CA -0.784 55.208 56.100 -0.180 0.000 1.024 132 R CB 0.838 30.796 30.300 -0.571 0.000 1.184 132 R HN 0.561 nan 8.270 nan 0.000 0.492 133 D N -0.820 119.574 120.400 -0.011 0.000 2.478 133 D HA -0.031 4.608 4.640 -0.001 0.000 0.274 133 D C 0.937 177.411 176.300 0.291 0.000 1.234 133 D CA -0.529 53.535 54.000 0.106 0.000 1.069 133 D CB 0.421 41.257 40.800 0.060 0.000 1.113 133 D HN 0.495 nan 8.370 nan 0.000 0.571 134 W N 0.102 121.478 121.300 0.126 0.000 2.355 134 W HA -0.157 4.502 4.660 -0.001 0.000 0.309 134 W C 1.890 178.531 176.519 0.203 0.000 1.206 134 W CA 1.956 59.419 57.345 0.197 0.000 1.284 134 W CB -0.389 29.166 29.460 0.159 0.000 1.145 134 W HN 0.501 nan 8.180 nan 0.000 0.502 135 A N 0.473 123.484 122.820 0.319 0.000 1.940 135 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 135 A C 1.902 179.541 177.584 0.092 0.000 1.176 135 A CA 2.603 54.752 52.037 0.188 0.000 0.631 135 A CB -1.222 17.879 19.000 0.169 0.000 0.814 135 A HN 0.327 nan 8.150 nan 0.000 0.446 136 T N -1.729 112.869 114.554 0.072 0.000 2.812 136 T HA -0.093 4.257 4.350 -0.001 0.000 0.264 136 T C 1.730 176.480 174.700 0.083 0.000 1.042 136 T CA 1.526 63.632 62.100 0.009 0.000 1.140 136 T CB -0.405 68.356 68.868 -0.178 0.000 0.870 136 T HN 0.535 nan 8.240 nan 0.000 0.445 137 Y N 1.570 121.894 120.300 0.039 0.000 2.293 137 Y HA -0.029 4.520 4.550 -0.001 0.000 0.291 137 Y C 2.524 178.362 175.900 -0.103 0.000 1.137 137 Y CA 1.078 59.188 58.100 0.016 0.000 1.202 137 Y CB -0.099 38.261 38.460 -0.168 0.000 0.990 137 Y HN 0.091 nan 8.280 nan 0.000 0.537 138 K N 0.782 121.107 120.400 -0.125 0.000 2.032 138 K HA -0.285 4.035 4.320 -0.001 0.000 0.209 138 K C 1.942 178.518 176.600 -0.039 0.000 1.048 138 K CA 2.154 58.325 56.287 -0.194 0.000 0.927 138 K CB -0.163 32.275 32.500 -0.103 0.000 0.712 138 K HN 0.545 nan 8.250 nan 0.000 0.441 139 Q N -0.648 119.174 119.800 0.035 0.000 2.376 139 Q HA 0.166 4.505 4.340 -0.001 0.000 0.206 139 Q C 0.433 176.470 176.000 0.061 0.000 0.921 139 Q CA 0.475 56.307 55.803 0.048 0.000 0.911 139 Q CB 0.514 29.285 28.738 0.054 0.000 1.032 139 Q HN 0.312 nan 8.270 nan 0.000 0.510 140 G N 1.109 109.988 108.800 0.130 0.000 2.662 140 G HA2 0.044 4.004 3.960 -0.001 0.000 0.686 140 G HA3 0.044 4.004 3.960 -0.001 0.000 0.686 140 G C -0.682 174.303 174.900 0.141 0.000 1.271 140 G CA -0.456 44.707 45.100 0.104 0.000 0.816 140 G HN 0.636 nan 8.290 nan 0.000 0.608 141 F N -1.430 118.514 119.950 -0.010 0.000 2.770 141 F HA 0.887 5.414 4.527 -0.001 0.000 0.313 141 F C 0.642 176.425 175.800 -0.028 0.000 1.154 141 F CA 0.150 58.100 58.000 -0.084 0.000 0.923 141 F CB 1.041 39.912 39.000 -0.215 0.000 1.301 141 F HN 2.500 nan 8.300 nan 0.000 0.449 142 G N 0.748 109.654 108.800 0.177 0.000 2.341 142 G HA2 0.412 4.372 3.960 -0.001 0.000 0.196 142 G HA3 0.412 4.372 3.960 -0.001 0.000 0.196 142 G C -1.354 173.607 174.900 0.101 0.000 1.231 142 G CA -0.340 44.855 45.100 0.159 0.000 1.155 142 G HN 1.774 nan 8.290 nan 0.000 0.529 143 S N -1.299 114.489 115.700 0.147 0.000 2.548 143 S HA 0.634 5.104 4.470 -0.001 0.000 0.276 143 S C 1.000 175.605 174.600 0.008 0.000 1.129 143 S CA 0.030 58.248 58.200 0.029 0.000 0.931 143 S CB 1.787 65.019 63.200 0.053 0.000 1.068 143 S HN 0.769 nan 8.310 nan 0.000 0.480 144 R N 1.995 122.298 120.500 -0.329 0.000 2.237 144 R HA 0.047 4.386 4.340 -0.001 0.000 0.219 144 R C 0.705 176.976 176.300 -0.048 0.000 1.080 144 R CA 0.978 56.703 56.100 -0.625 0.000 0.995 144 R CB -0.282 29.219 30.300 -1.331 0.000 0.875 144 R HN 0.495 nan 8.270 nan 0.000 0.462 145 L N -1.270 119.953 121.223 -0.001 0.000 2.592 145 L HA 0.200 4.540 4.340 -0.001 0.000 0.227 145 L C 1.167 178.130 176.870 0.155 0.000 1.127 145 L CA 0.578 55.466 54.840 0.079 0.000 0.884 145 L CB 0.830 42.901 42.059 0.020 0.000 1.065 145 L HN 0.221 nan 8.230 nan 0.000 0.457 146 G N -1.780 107.159 108.800 0.232 0.000 3.331 146 G HA2 0.177 4.137 3.960 -0.001 0.000 0.153 146 G HA3 0.177 4.137 3.960 -0.001 0.000 0.153 146 G C -0.862 174.242 174.900 0.340 0.000 1.216 146 G CA -0.490 44.750 45.100 0.234 0.000 1.426 146 G HN 0.085 nan 8.290 nan 0.000 0.705 147 E N 0.210 120.584 120.200 0.291 0.000 2.231 147 E HA 0.596 4.945 4.350 -0.001 0.000 0.277 147 E C -1.177 175.689 176.600 0.443 0.000 0.999 147 E CA -0.461 56.126 56.400 0.312 0.000 0.827 147 E CB 1.828 31.732 29.700 0.340 0.000 1.101 147 E HN 0.486 nan 8.360 nan 0.000 0.393 148 F N -0.934 119.215 119.950 0.333 0.000 2.719 148 F HA 0.472 4.999 4.527 -0.001 0.000 0.309 148 F C -1.916 173.949 175.800 0.109 0.000 1.138 148 F CA -1.255 56.793 58.000 0.080 0.000 0.943 148 F CB 1.138 40.195 39.000 0.095 0.000 1.304 148 F HN 0.511 nan 8.300 nan 0.000 0.445 149 W N 6.041 127.069 121.300 -0.454 0.000 2.532 149 W HA 0.390 5.049 4.660 -0.001 0.000 0.321 149 W C -0.315 176.174 176.519 -0.051 0.000 1.037 149 W CA -0.907 56.265 57.345 -0.288 0.000 1.220 149 W CB 2.095 31.093 29.460 -0.770 0.000 1.361 149 W HN 0.868 nan 8.180 nan 0.000 0.468 150 L N 4.727 125.812 121.223 -0.230 0.000 2.201 150 L HA 0.071 4.410 4.340 -0.001 0.000 0.212 150 L C 0.876 177.640 176.870 -0.177 0.000 1.105 150 L CA 2.041 56.833 54.840 -0.079 0.000 0.775 150 L CB -0.388 41.652 42.059 -0.031 0.000 0.913 150 L HN 0.733 nan 8.230 nan 0.000 0.440 151 G N -0.921 107.673 108.800 -0.344 0.000 2.841 151 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.684 151 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.684 151 G C -0.164 174.629 174.900 -0.178 0.000 1.273 151 G CA -0.261 44.797 45.100 -0.071 0.000 0.811 151 G HN 0.052 nan 8.290 nan 0.000 0.631 152 N N 0.561 119.144 118.700 -0.195 0.000 2.216 152 N HA -0.055 4.684 4.740 -0.001 0.000 0.183 152 N C 1.706 176.994 175.510 -0.370 0.000 1.017 152 N CA 1.348 54.054 53.050 -0.572 0.000 0.861 152 N CB -0.057 37.489 38.487 -1.568 0.000 0.986 152 N HN 0.626 nan 8.380 nan 0.000 0.428 153 D N 0.885 121.193 120.400 -0.153 0.000 2.123 153 D HA -0.097 4.543 4.640 -0.001 0.000 0.196 153 D C 1.476 177.818 176.300 0.070 0.000 0.992 153 D CA 0.866 54.929 54.000 0.104 0.000 0.833 153 D CB -0.295 40.569 40.800 0.107 0.000 0.954 153 D HN 0.215 nan 8.370 nan 0.000 0.455 154 N N 0.336 119.022 118.700 -0.024 0.000 2.142 154 N HA -0.052 4.688 4.740 -0.001 0.000 0.186 154 N C 2.091 177.555 175.510 -0.077 0.000 1.023 154 N CA 0.399 53.424 53.050 -0.042 0.000 0.852 154 N CB -0.199 38.250 38.487 -0.064 0.000 0.998 154 N HN 0.287 nan 8.380 nan 0.000 0.424 155 I N 0.496 120.974 120.570 -0.154 0.000 2.315 155 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 155 I C 2.435 178.485 176.117 -0.111 0.000 1.117 155 I CA 0.937 62.101 61.300 -0.226 0.000 1.404 155 I CB -0.365 37.367 38.000 -0.446 0.000 1.071 155 I HN 0.302 nan 8.210 nan 0.000 0.419 156 H N 1.596 120.612 119.070 -0.091 0.000 2.321 156 H HA -0.168 4.388 4.556 -0.001 0.000 0.300 156 H C 2.261 177.573 175.328 -0.027 0.000 1.087 156 H CA 1.764 57.797 56.048 -0.025 0.000 1.319 156 H CB 0.219 30.036 29.762 0.091 0.000 1.379 156 H HN 0.319 nan 8.280 nan 0.000 0.501 157 A N 1.698 124.442 122.820 -0.127 0.000 1.883 157 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 157 A C 2.838 180.328 177.584 -0.156 0.000 1.186 157 A CA 1.489 53.429 52.037 -0.161 0.000 0.624 157 A CB -1.094 17.886 19.000 -0.033 0.000 0.822 157 A HN 0.468 nan 8.150 nan 0.000 0.444 158 L N -0.413 120.747 121.223 -0.105 0.000 2.081 158 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 158 L C 2.549 179.372 176.870 -0.078 0.000 1.080 158 L CA 1.920 56.717 54.840 -0.071 0.000 0.754 158 L CB -0.412 41.623 42.059 -0.041 0.000 0.893 158 L HN 0.721 nan 8.230 nan 0.000 0.433 159 T N -5.209 109.268 114.554 -0.128 0.000 3.044 159 T HA 0.326 4.676 4.350 -0.001 0.000 0.260 159 T C 1.572 176.170 174.700 -0.168 0.000 1.019 159 T CA 0.329 62.362 62.100 -0.111 0.000 0.921 159 T CB 0.497 69.293 68.868 -0.120 0.000 1.053 159 T HN 0.187 nan 8.240 nan 0.000 0.533 160 A N 2.100 124.757 122.820 -0.272 0.000 1.849 160 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 160 A C 1.353 178.855 177.584 -0.135 0.000 1.202 160 A CA 1.082 52.941 52.037 -0.298 0.000 0.629 160 A CB -0.323 18.438 19.000 -0.398 0.000 0.834 160 A HN 0.623 nan 8.150 nan 0.000 0.447 161 Q N -2.406 117.333 119.800 -0.101 0.000 2.399 161 Q HA 0.491 4.831 4.340 -0.001 0.000 0.276 161 Q C 0.234 176.209 176.000 -0.041 0.000 1.098 161 Q CA -0.072 55.697 55.803 -0.057 0.000 0.827 161 Q CB 1.752 30.463 28.738 -0.044 0.000 1.386 161 Q HN 1.150 nan 8.270 nan 0.000 0.443 162 G N 0.723 109.507 108.800 -0.027 0.000 2.750 162 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.228 162 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.228 162 G C -0.874 174.020 174.900 -0.009 0.000 1.367 162 G CA -0.379 44.711 45.100 -0.018 0.000 0.871 162 G HN 0.566 nan 8.290 nan 0.000 0.560 163 T N 0.622 115.177 114.554 0.001 0.000 2.809 163 T HA 0.662 5.012 4.350 -0.001 0.000 0.284 163 T C -0.125 174.600 174.700 0.040 0.000 0.992 163 T CA -0.011 62.103 62.100 0.024 0.000 0.957 163 T CB 1.662 70.547 68.868 0.030 0.000 0.942 163 T HN 0.893 nan 8.240 nan 0.000 0.439 164 S N 3.144 118.893 115.700 0.082 0.000 2.462 164 S HA 0.348 4.818 4.470 -0.001 0.000 0.294 164 S C 0.285 175.011 174.600 0.210 0.000 1.144 164 S CA -1.126 57.153 58.200 0.132 0.000 1.088 164 S CB 0.775 64.085 63.200 0.184 0.000 1.009 164 S HN 0.820 nan 8.310 nan 0.000 0.484 165 E N 2.020 122.342 120.200 0.203 0.000 2.349 165 E HA 0.519 4.868 4.350 -0.001 0.000 0.265 165 E C -0.807 176.043 176.600 0.416 0.000 1.064 165 E CA -0.869 55.706 56.400 0.292 0.000 0.886 165 E CB 0.753 30.605 29.700 0.253 0.000 1.036 165 E HN 0.366 nan 8.360 nan 0.000 0.413 166 L N 1.822 123.270 121.223 0.375 0.000 2.317 166 L HA 0.468 4.808 4.340 -0.001 0.000 0.281 166 L C -0.694 176.286 176.870 0.183 0.000 1.024 166 L CA -0.512 54.465 54.840 0.228 0.000 0.810 166 L CB 1.507 43.564 42.059 -0.004 0.000 1.240 166 L HN 0.672 nan 8.230 nan 0.000 0.427 167 R N 2.491 122.928 120.500 -0.105 0.000 2.561 167 R HA 0.630 4.969 4.340 -0.001 0.000 0.297 167 R C -1.377 174.746 176.300 -0.295 0.000 0.969 167 R CA -0.432 55.476 56.100 -0.319 0.000 0.879 167 R CB 1.765 31.460 30.300 -1.008 0.000 1.178 167 R HN 0.760 nan 8.270 nan 0.000 0.445 168 T N 3.206 117.649 114.554 -0.185 0.000 2.770 168 T HA 0.297 4.647 4.350 -0.001 0.000 0.283 168 T C -1.133 173.381 174.700 -0.310 0.000 0.988 168 T CA -0.656 61.282 62.100 -0.270 0.000 0.957 168 T CB 1.076 69.764 68.868 -0.300 0.000 0.930 168 T HN 0.430 nan 8.240 nan 0.000 0.443 169 D N 3.238 123.439 120.400 -0.331 0.000 2.278 169 D HA 0.532 5.172 4.640 -0.001 0.000 0.245 169 D C -0.548 175.532 176.300 -0.367 0.000 1.052 169 D CA -0.325 53.509 54.000 -0.277 0.000 0.834 169 D CB 2.124 42.792 40.800 -0.220 0.000 1.194 169 D HN 0.344 nan 8.370 nan 0.000 0.481 170 L N 1.367 122.343 121.223 -0.411 0.000 2.408 170 L HA 0.556 4.896 4.340 -0.001 0.000 0.268 170 L C -0.750 175.865 176.870 -0.425 0.000 0.986 170 L CA -1.011 53.458 54.840 -0.618 0.000 0.820 170 L CB 2.442 43.810 42.059 -1.151 0.000 1.303 170 L HN -0.025 nan 8.230 nan 0.000 0.411 171 V N 0.811 120.524 119.914 -0.334 0.000 2.531 171 V HA 0.336 4.456 4.120 -0.001 0.000 0.301 171 V C -0.668 175.413 176.094 -0.021 0.000 1.034 171 V CA -0.772 61.338 62.300 -0.318 0.000 0.865 171 V CB 1.988 33.441 31.823 -0.615 0.000 0.995 171 V HN 0.850 nan 8.190 nan 0.000 0.424 172 D N 2.510 122.944 120.400 0.056 0.000 2.451 172 D HA 0.245 4.884 4.640 -0.001 0.000 0.259 172 D C 0.589 176.885 176.300 -0.007 0.000 1.201 172 D CA -0.527 53.562 54.000 0.149 0.000 1.028 172 D CB 0.633 41.484 40.800 0.084 0.000 1.095 172 D HN 0.277 nan 8.370 nan 0.000 0.539 173 F N -0.958 119.101 119.950 0.180 0.000 2.748 173 F HA 0.093 4.619 4.527 -0.001 0.000 0.299 173 F C 1.671 177.515 175.800 0.073 0.000 1.154 173 F CA 0.461 58.521 58.000 0.101 0.000 1.446 173 F CB -0.032 39.015 39.000 0.079 0.000 1.112 173 F HN 0.351 nan 8.300 nan 0.000 0.584 174 E N -0.405 119.905 120.200 0.184 0.000 2.444 174 E HA -0.024 4.326 4.350 -0.001 0.000 0.191 174 E C -0.322 176.314 176.600 0.061 0.000 1.041 174 E CA 0.102 56.568 56.400 0.110 0.000 0.883 174 E CB 0.013 29.765 29.700 0.087 0.000 1.024 174 E HN 0.152 nan 8.360 nan 0.000 0.470 175 D N 1.101 121.506 120.400 0.009 0.000 3.012 175 D HA -0.146 4.493 4.640 -0.001 0.000 0.222 175 D C -0.668 175.645 176.300 0.022 0.000 1.167 175 D CA 0.677 54.656 54.000 -0.034 0.000 0.854 175 D CB -1.344 39.481 40.800 0.041 0.000 1.107 175 D HN 0.251 nan 8.370 nan 0.000 0.421 176 N N 0.302 119.014 118.700 0.020 0.000 2.514 176 N HA 0.223 4.963 4.740 -0.001 0.000 0.277 176 N C -0.050 175.485 175.510 0.043 0.000 1.126 176 N CA 0.137 53.243 53.050 0.093 0.000 0.978 176 N CB 0.417 38.938 38.487 0.056 0.000 1.106 176 N HN 0.161 nan 8.380 nan 0.000 0.461 177 Y N 0.741 121.045 120.300 0.006 0.000 2.342 177 Y HA 0.278 4.828 4.550 -0.000 0.000 0.334 177 Y C 0.693 176.605 175.900 0.020 0.000 1.067 177 Y CA -0.544 57.552 58.100 -0.006 0.000 1.128 177 Y CB 1.392 39.837 38.460 -0.025 0.000 1.200 177 Y HN 0.217 nan 8.280 nan 0.000 0.464 178 Q N 3.305 123.168 119.800 0.106 0.000 2.458 178 Q HA 0.637 4.976 4.340 -0.001 0.000 0.282 178 Q C -1.544 174.484 176.000 0.046 0.000 1.106 178 Q CA -1.116 54.722 55.803 0.059 0.000 0.814 178 Q CB 3.190 31.897 28.738 -0.052 0.000 1.425 178 Q HN 0.622 nan 8.270 nan 0.000 0.437 179 F N -1.548 118.293 119.950 -0.181 0.000 2.668 179 F HA 0.909 5.435 4.527 -0.001 0.000 0.309 179 F C -1.945 173.745 175.800 -0.183 0.000 1.117 179 F CA -1.164 56.691 58.000 -0.242 0.000 0.951 179 F CB 1.149 40.032 39.000 -0.195 0.000 1.323 179 F HN 0.559 nan 8.300 nan 0.000 0.451 180 A N 2.424 125.115 122.820 -0.216 0.000 2.422 180 A HA 0.748 5.067 4.320 -0.001 0.000 0.302 180 A C -1.605 175.974 177.584 -0.008 0.000 1.041 180 A CA -0.883 51.081 52.037 -0.121 0.000 0.708 180 A CB 1.818 20.938 19.000 0.200 0.000 1.257 180 A HN 0.947 nan 8.150 nan 0.000 0.414 181 K N 1.726 121.997 120.400 -0.215 0.000 2.397 181 K HA 0.674 4.993 4.320 -0.001 0.000 0.253 181 K C -2.014 174.381 176.600 -0.342 0.000 0.932 181 K CA -0.392 55.832 56.287 -0.105 0.000 0.795 181 K CB 1.206 33.723 32.500 0.029 0.000 1.159 181 K HN 0.675 nan 8.250 nan 0.000 0.424 182 Y N 1.717 122.095 120.300 0.130 0.000 2.446 182 Y HA 0.305 4.855 4.550 -0.000 0.000 0.345 182 Y C 1.059 177.052 175.900 0.154 0.000 0.984 182 Y CA -0.981 57.217 58.100 0.163 0.000 1.058 182 Y CB 1.893 40.494 38.460 0.235 0.000 1.220 182 Y HN 0.633 nan 8.280 nan 0.000 0.455 183 R N 1.270 121.931 120.500 0.267 0.000 2.105 183 R HA -0.074 4.265 4.340 -0.001 0.000 0.239 183 R C -0.077 176.341 176.300 0.197 0.000 1.135 183 R CA 1.511 57.721 56.100 0.182 0.000 0.967 183 R CB 0.037 30.421 30.300 0.140 0.000 0.861 183 R HN 0.680 nan 8.270 nan 0.000 0.442 184 S N -2.394 113.449 115.700 0.238 0.000 2.570 184 S HA 0.551 5.021 4.470 -0.001 0.000 0.270 184 S C -1.208 173.564 174.600 0.287 0.000 1.149 184 S CA -0.966 57.362 58.200 0.214 0.000 0.837 184 S CB 1.587 64.864 63.200 0.128 0.000 1.124 184 S HN 0.163 nan 8.310 nan 0.000 0.465 185 F N 1.479 121.463 119.950 0.057 0.000 2.654 185 F HA 0.739 5.266 4.527 -0.001 0.000 0.314 185 F C -1.531 174.252 175.800 -0.028 0.000 1.116 185 F CA -0.318 57.684 58.000 0.003 0.000 1.017 185 F CB 1.332 40.361 39.000 0.048 0.000 1.285 185 F HN 1.162 nan 8.300 nan 0.000 0.448 186 K N 4.342 124.168 120.400 -0.958 0.000 2.607 186 K HA 0.728 5.047 4.320 -0.001 0.000 0.287 186 K C -2.217 173.927 176.600 -0.760 0.000 0.996 186 K CA -0.913 54.873 56.287 -0.835 0.000 0.876 186 K CB 2.116 34.427 32.500 -0.315 0.000 1.496 186 K HN 0.948 nan 8.250 nan 0.000 0.415 187 V N -0.957 118.703 119.914 -0.423 0.000 2.680 187 V HA 0.899 5.019 4.120 -0.001 0.000 0.309 187 V C 0.057 176.235 176.094 0.141 0.000 1.052 187 V CA -0.268 61.965 62.300 -0.113 0.000 0.908 187 V CB 1.131 32.981 31.823 0.044 0.000 1.001 187 V HN 1.103 nan 8.190 nan 0.000 0.431 188 A N 3.687 126.577 122.820 0.116 0.000 2.292 188 A HA 0.589 4.909 4.320 -0.001 0.000 0.265 188 A C 0.320 177.784 177.584 -0.200 0.000 1.133 188 A CA 0.262 52.330 52.037 0.052 0.000 0.807 188 A CB -0.084 18.913 19.000 -0.005 0.000 1.102 188 A HN 1.246 nan 8.150 nan 0.000 0.502 189 D N -1.059 118.979 120.400 -0.603 0.000 2.414 189 D HA 0.059 4.698 4.640 -0.001 0.000 0.259 189 D C 0.811 176.715 176.300 -0.661 0.000 1.269 189 D CA 0.090 53.624 54.000 -0.778 0.000 1.028 189 D CB 0.082 40.489 40.800 -0.654 0.000 1.093 189 D HN 0.648 nan 8.370 nan 0.000 0.545 190 E N -0.773 119.012 120.200 -0.692 0.000 2.110 190 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 190 E C 1.994 178.415 176.600 -0.298 0.000 0.988 190 E CA 1.133 57.076 56.400 -0.762 0.000 0.804 190 E CB -0.283 29.267 29.700 -0.250 0.000 0.745 190 E HN 0.540 nan 8.360 nan 0.000 0.458 191 A N 1.008 123.713 122.820 -0.193 0.000 1.978 191 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 191 A C 1.475 179.009 177.584 -0.084 0.000 1.170 191 A CA 1.439 53.416 52.037 -0.099 0.000 0.636 191 A CB -0.285 18.671 19.000 -0.074 0.000 0.810 191 A HN 0.288 nan 8.150 nan 0.000 0.448 192 E N -0.213 119.919 120.200 -0.114 0.000 2.394 192 E HA 0.095 4.445 4.350 -0.001 0.000 0.191 192 E C -0.460 176.144 176.600 0.007 0.000 1.044 192 E CA -0.416 55.955 56.400 -0.048 0.000 0.939 192 E CB 0.228 29.901 29.700 -0.045 0.000 1.089 192 E HN 0.255 nan 8.360 nan 0.000 0.456 193 K N -0.118 120.285 120.400 0.006 0.000 3.016 193 K HA -0.247 4.072 4.320 -0.001 0.000 0.262 193 K C -0.802 176.022 176.600 0.374 0.000 1.043 193 K CA 0.716 57.151 56.287 0.246 0.000 0.761 193 K CB -2.706 29.963 32.500 0.281 0.000 1.230 193 K HN 0.500 nan 8.250 nan 0.000 0.485 194 Y N -1.444 118.998 120.300 0.236 0.000 3.225 194 Y HA -0.301 4.249 4.550 -0.001 0.000 0.211 194 Y C 0.944 177.043 175.900 0.331 0.000 1.223 194 Y CA 0.866 59.077 58.100 0.185 0.000 1.284 194 Y CB -2.247 36.256 38.460 0.072 0.000 1.367 194 Y HN 0.436 nan 8.280 nan 0.000 0.566 195 N N 0.776 119.664 118.700 0.312 0.000 2.293 195 N HA -0.011 4.729 4.740 -0.001 0.000 0.253 195 N C 0.140 175.690 175.510 0.066 0.000 1.248 195 N CA -0.083 53.104 53.050 0.229 0.000 0.845 195 N CB 0.367 38.915 38.487 0.101 0.000 1.073 195 N HN 0.437 nan 8.380 nan 0.000 0.464 196 L N 4.346 125.483 121.223 -0.144 0.000 2.360 196 L HA 0.176 4.515 4.340 -0.001 0.000 0.276 196 L C -0.747 175.933 176.870 -0.317 0.000 1.121 196 L CA -0.466 54.044 54.840 -0.550 0.000 0.845 196 L CB 0.930 42.415 42.059 -0.956 0.000 1.143 196 L HN 0.310 nan 8.230 nan 0.000 0.452 197 V N 6.530 126.240 119.914 -0.341 0.000 2.349 197 V HA 0.354 4.474 4.120 -0.001 0.000 0.284 197 V C -0.291 175.689 176.094 -0.190 0.000 1.014 197 V CA -0.551 61.623 62.300 -0.209 0.000 0.826 197 V CB 1.536 33.268 31.823 -0.151 0.000 1.009 197 V HN 0.513 nan 8.190 nan 0.000 0.431 198 L N 4.241 125.402 121.223 -0.103 0.000 2.365 198 L HA 0.983 5.323 4.340 -0.001 0.000 0.273 198 L C 0.566 177.476 176.870 0.066 0.000 1.000 198 L CA 0.310 55.142 54.840 -0.014 0.000 0.819 198 L CB 1.961 43.977 42.059 -0.071 0.000 1.284 198 L HN 0.639 nan 8.230 nan 0.000 0.418 199 G N 2.138 111.027 108.800 0.149 0.000 2.568 199 G HA2 0.631 4.590 3.960 -0.001 0.000 0.293 199 G HA3 0.631 4.590 3.960 -0.001 0.000 0.293 199 G C -0.762 174.301 174.900 0.272 0.000 1.347 199 G CA -0.375 44.829 45.100 0.174 0.000 1.039 199 G HN 0.968 nan 8.290 nan 0.000 0.523 200 A N -0.858 122.101 122.820 0.232 0.000 2.483 200 A HA 0.415 4.735 4.320 -0.001 0.000 0.238 200 A C -0.211 177.573 177.584 0.333 0.000 1.070 200 A CA -0.349 51.845 52.037 0.261 0.000 0.770 200 A CB -0.057 19.042 19.000 0.164 0.000 1.008 200 A HN 0.752 nan 8.150 nan 0.000 0.497 201 F N 3.424 123.477 119.950 0.172 0.000 2.541 201 F HA 0.267 4.794 4.527 -0.001 0.000 0.378 201 F C 0.975 176.730 175.800 -0.076 0.000 1.068 201 F CA 0.151 58.101 58.000 -0.083 0.000 1.199 201 F CB 0.564 39.534 39.000 -0.049 0.000 1.091 201 F HN 0.239 nan 8.300 nan 0.000 0.555 202 V N 4.394 123.918 119.914 -0.649 0.000 2.436 202 V HA 0.070 4.190 4.120 -0.001 0.000 0.240 202 V C 0.178 175.852 176.094 -0.700 0.000 1.040 202 V CA 1.460 63.483 62.300 -0.461 0.000 1.052 202 V CB -0.657 31.020 31.823 -0.244 0.000 0.707 202 V HN 0.850 nan 8.190 nan 0.000 0.469 203 E N -1.279 118.249 120.200 -1.119 0.000 2.427 203 E HA 0.565 4.915 4.350 -0.001 0.000 0.279 203 E C -0.649 175.402 176.600 -0.914 0.000 1.120 203 E CA -0.444 55.443 56.400 -0.855 0.000 0.869 203 E CB 1.559 31.091 29.700 -0.279 0.000 1.393 203 E HN 0.403 nan 8.360 nan 0.000 0.443 204 G N -0.022 108.407 108.800 -0.619 0.000 2.226 204 G HA2 0.229 4.188 3.960 -0.001 0.000 0.257 204 G HA3 0.229 4.188 3.960 -0.001 0.000 0.257 204 G C 0.095 174.662 174.900 -0.555 0.000 1.732 204 G CA -0.145 44.314 45.100 -1.067 0.000 0.914 204 G HN 0.835 nan 8.290 nan 0.000 0.742 205 S N 0.194 115.466 115.700 -0.714 0.000 2.507 205 S HA 0.181 4.651 4.470 -0.001 0.000 0.235 205 S C 2.205 176.732 174.600 -0.123 0.000 0.988 205 S CA 1.628 59.696 58.200 -0.219 0.000 0.944 205 S CB 0.320 63.489 63.200 -0.051 0.000 0.762 205 S HN 1.815 nan 8.310 nan 0.000 0.526 206 A N 1.224 123.932 122.820 -0.187 0.000 2.178 206 A HA 0.565 4.884 4.320 -0.001 0.000 0.211 206 A C 1.441 179.138 177.584 0.188 0.000 1.157 206 A CA 0.448 52.445 52.037 -0.067 0.000 0.780 206 A CB -1.106 17.652 19.000 -0.404 0.000 0.828 206 A HN 1.471 nan 8.150 nan 0.000 0.476 207 G N -0.417 108.465 108.800 0.135 0.000 2.855 207 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.352 207 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.352 207 G C -0.687 174.241 174.900 0.046 0.000 1.415 207 G CA -0.001 45.145 45.100 0.077 0.000 0.871 207 G HN 0.548 nan 8.290 nan 0.000 0.543 208 D N -0.251 119.880 120.400 -0.449 0.000 2.396 208 D HA 0.585 5.225 4.640 -0.001 0.000 0.225 208 D C 0.451 176.633 176.300 -0.197 0.000 1.121 208 D CA 0.017 53.738 54.000 -0.465 0.000 0.853 208 D CB 0.514 40.714 40.800 -1.000 0.000 1.043 208 D HN 0.396 nan 8.370 nan 0.000 0.500 209 S N 3.723 119.261 115.700 -0.269 0.000 2.558 209 S HA 0.194 4.664 4.470 -0.001 0.000 0.238 209 S C 0.390 174.697 174.600 -0.489 0.000 1.183 209 S CA -0.408 57.379 58.200 -0.687 0.000 1.185 209 S CB 0.399 62.711 63.200 -1.480 0.000 1.003 209 S HN 0.501 nan 8.310 nan 0.000 0.478 210 L N 0.159 121.384 121.223 0.003 0.000 3.048 210 L HA 0.285 4.625 4.340 -0.001 0.000 0.278 210 L C 1.807 178.776 176.870 0.165 0.000 1.057 210 L CA 1.040 55.968 54.840 0.146 0.000 1.073 210 L CB -0.484 41.591 42.059 0.028 0.000 1.802 210 L HN 0.208 nan 8.230 nan 0.000 0.562 211 T N 0.105 114.762 114.554 0.171 0.000 2.897 211 T HA -0.200 4.150 4.350 -0.001 0.000 0.271 211 T C 1.569 176.349 174.700 0.133 0.000 1.084 211 T CA 1.992 64.183 62.100 0.152 0.000 1.123 211 T CB -0.489 68.499 68.868 0.201 0.000 0.865 211 T HN 0.353 nan 8.240 nan 0.000 0.496 212 F N 1.628 121.582 119.950 0.008 0.000 2.216 212 F HA -0.145 4.381 4.527 -0.001 0.000 0.300 212 F C 2.113 177.840 175.800 -0.122 0.000 1.085 212 F CA 1.308 59.260 58.000 -0.081 0.000 1.326 212 F CB -0.182 38.722 39.000 -0.159 0.000 1.027 212 F HN 0.310 nan 8.300 nan 0.000 0.497 213 H N -0.471 118.685 119.070 0.143 0.000 2.526 213 H HA 0.080 4.635 4.556 -0.001 0.000 0.274 213 H C 0.202 175.490 175.328 -0.066 0.000 0.999 213 H CA -0.032 56.062 56.048 0.076 0.000 1.157 213 H CB -0.663 29.246 29.762 0.246 0.000 1.407 213 H HN 0.183 nan 8.280 nan 0.000 0.568 214 N N 1.924 120.613 118.700 -0.018 0.000 2.454 214 N HA -0.136 4.604 4.740 -0.001 0.000 0.254 214 N C 0.550 176.021 175.510 -0.065 0.000 1.228 214 N CA 0.444 53.454 53.050 -0.066 0.000 0.900 214 N CB 0.221 38.684 38.487 -0.040 0.000 1.089 214 N HN 0.105 nan 8.380 nan 0.000 0.449 215 N N 0.052 118.709 118.700 -0.071 0.000 2.776 215 N HA -0.243 4.497 4.740 -0.001 0.000 0.249 215 N C -1.480 174.040 175.510 0.016 0.000 1.111 215 N CA 0.769 53.800 53.050 -0.032 0.000 0.711 215 N CB -0.991 37.479 38.487 -0.029 0.000 1.065 215 N HN 0.757 nan 8.380 nan 0.000 0.556 216 Q N -0.303 119.533 119.800 0.059 0.000 2.342 216 Q HA 0.643 4.982 4.340 -0.001 0.000 0.267 216 Q C -0.624 175.569 176.000 0.321 0.000 1.038 216 Q CA -0.511 55.395 55.803 0.173 0.000 0.832 216 Q CB 1.333 30.206 28.738 0.224 0.000 1.323 216 Q HN 0.227 nan 8.270 nan 0.000 0.448 217 S N 2.558 118.443 115.700 0.310 0.000 2.572 217 S HA 0.211 4.680 4.470 -0.001 0.000 0.279 217 S C -0.250 174.660 174.600 0.516 0.000 1.341 217 S CA -0.388 58.052 58.200 0.400 0.000 1.043 217 S CB 0.093 63.459 63.200 0.277 0.000 0.887 217 S HN 0.550 nan 8.310 nan 0.000 0.516 218 F N 1.996 122.186 119.950 0.401 0.000 2.459 218 F HA 0.313 4.839 4.527 -0.001 0.000 0.346 218 F C 0.649 176.628 175.800 0.299 0.000 1.128 218 F CA 0.445 58.487 58.000 0.070 0.000 1.268 218 F CB 0.520 39.478 39.000 -0.070 0.000 1.161 218 F HN 0.432 nan 8.300 nan 0.000 0.583 219 S N 2.048 117.582 115.700 -0.276 0.000 2.536 219 S HA 0.645 5.115 4.470 -0.001 0.000 0.287 219 S C -0.549 173.973 174.600 -0.130 0.000 1.101 219 S CA -0.639 57.589 58.200 0.047 0.000 0.950 219 S CB 1.839 65.155 63.200 0.193 0.000 1.056 219 S HN 0.814 nan 8.310 nan 0.000 0.481 220 T N -1.153 113.495 114.554 0.157 0.000 2.858 220 T HA 0.459 4.809 4.350 -0.001 0.000 0.285 220 T C 1.144 175.905 174.700 0.101 0.000 1.052 220 T CA -1.015 61.141 62.100 0.094 0.000 1.009 220 T CB 1.103 70.101 68.868 0.217 0.000 1.241 220 T HN 0.577 nan 8.240 nan 0.000 0.542 221 K N 0.645 121.069 120.400 0.039 0.000 2.074 221 K HA -0.196 4.124 4.320 -0.001 0.000 0.209 221 K C 1.161 177.772 176.600 0.019 0.000 1.048 221 K CA 2.246 58.542 56.287 0.014 0.000 0.926 221 K CB -0.646 31.784 32.500 -0.116 0.000 0.713 221 K HN 0.733 nan 8.250 nan 0.000 0.444 222 D N -0.056 120.362 120.400 0.031 0.000 2.350 222 D HA -0.089 4.551 4.640 -0.001 0.000 0.213 222 D C 0.196 176.498 176.300 0.003 0.000 1.031 222 D CA 0.310 54.324 54.000 0.023 0.000 0.861 222 D CB 0.131 40.952 40.800 0.036 0.000 0.926 222 D HN 0.358 nan 8.370 nan 0.000 0.520 223 Q N 0.935 120.750 119.800 0.025 0.000 2.533 223 Q HA 0.120 4.460 4.340 -0.001 0.000 0.251 223 Q C -1.653 174.330 176.000 -0.028 0.000 0.966 223 Q CA -0.557 55.190 55.803 -0.094 0.000 0.714 223 Q CB 1.081 29.592 28.738 -0.378 0.000 1.284 223 Q HN -0.072 nan 8.270 nan 0.000 0.478 224 D N 2.772 123.159 120.400 -0.022 0.000 2.365 224 D HA 0.108 4.747 4.640 -0.001 0.000 0.237 224 D C -0.336 175.976 176.300 0.021 0.000 1.190 224 D CA 0.007 54.021 54.000 0.023 0.000 0.867 224 D CB 0.687 41.497 40.800 0.015 0.000 1.050 224 D HN 0.460 nan 8.370 nan 0.000 0.491 225 N N 3.282 122.024 118.700 0.071 0.000 2.282 225 N HA 0.070 4.810 4.740 -0.001 0.000 0.240 225 N C -0.375 175.211 175.510 0.126 0.000 1.182 225 N CA -0.338 52.760 53.050 0.080 0.000 0.874 225 N CB 0.600 39.145 38.487 0.097 0.000 1.126 225 N HN 0.557 nan 8.380 nan 0.000 0.516 226 D N -0.644 119.839 120.400 0.138 0.000 2.506 226 D HA 0.190 4.830 4.640 -0.001 0.000 0.272 226 D C 0.716 177.092 176.300 0.128 0.000 1.214 226 D CA -0.513 53.593 54.000 0.178 0.000 1.067 226 D CB 0.780 41.721 40.800 0.235 0.000 1.117 226 D HN -0.110 nan 8.370 nan 0.000 0.578 227 L N -0.554 120.752 121.223 0.139 0.000 2.928 227 L HA 0.290 4.629 4.340 -0.001 0.000 0.246 227 L C 0.497 177.424 176.870 0.095 0.000 1.239 227 L CA -0.362 54.538 54.840 0.099 0.000 1.035 227 L CB -0.776 41.334 42.059 0.085 0.000 1.360 227 L HN 0.386 nan 8.230 nan 0.000 0.529 228 N N -0.004 118.755 118.700 0.098 0.000 2.370 228 N HA 0.141 4.880 4.740 -0.001 0.000 0.303 228 N C 1.075 176.617 175.510 0.053 0.000 1.103 228 N CA 0.094 53.194 53.050 0.083 0.000 0.848 228 N CB 2.207 40.755 38.487 0.102 0.000 1.235 228 N HN 0.046 nan 8.380 nan 0.000 0.496 229 T N -0.760 113.817 114.554 0.039 0.000 2.915 229 T HA 0.068 4.418 4.350 -0.001 0.000 0.269 229 T C 1.141 175.850 174.700 0.014 0.000 1.071 229 T CA 0.550 62.664 62.100 0.023 0.000 1.132 229 T CB -0.187 68.691 68.868 0.016 0.000 0.878 229 T HN 0.474 nan 8.240 nan 0.000 0.479 230 G N 0.896 109.704 108.800 0.013 0.000 2.531 230 G HA2 0.430 4.390 3.960 -0.001 0.000 0.281 230 G HA3 0.430 4.390 3.960 -0.001 0.000 0.281 230 G C -0.738 174.159 174.900 -0.004 0.000 1.382 230 G CA -0.823 44.274 45.100 -0.005 0.000 1.045 230 G HN 0.310 nan 8.290 nan 0.000 0.533 231 N N -0.537 118.146 118.700 -0.029 0.000 2.609 231 N HA 0.126 4.866 4.740 -0.001 0.000 0.234 231 N C 1.169 176.627 175.510 -0.088 0.000 1.001 231 N CA -0.595 52.436 53.050 -0.033 0.000 0.926 231 N CB 0.688 39.163 38.487 -0.021 0.000 1.130 231 N HN 0.266 nan 8.380 nan 0.000 0.510 232 c N 2.177 120.712 118.600 -0.108 0.000 2.413 232 c HA -0.105 4.465 4.570 -0.001 0.000 0.276 232 c C 2.603 176.412 174.090 -0.468 0.000 1.248 232 c CA 1.198 57.383 56.329 -0.241 0.000 1.742 232 c CB -1.296 41.001 42.510 -0.356 0.000 2.017 232 c HN 0.841 nan 8.230 nan 0.000 0.481 233 A N 0.113 122.695 122.820 -0.396 0.000 1.940 233 A HA -0.098 4.222 4.320 -0.001 0.000 0.219 233 A C 2.272 179.903 177.584 0.080 0.000 1.176 233 A CA 2.155 54.140 52.037 -0.087 0.000 0.631 233 A CB -0.571 18.510 19.000 0.135 0.000 0.814 233 A HN 0.403 nan 8.150 nan 0.000 0.446 234 V N -0.375 119.551 119.914 0.020 0.000 2.407 234 V HA -0.229 3.891 4.120 -0.001 0.000 0.245 234 V C 2.564 178.558 176.094 -0.167 0.000 1.041 234 V CA 1.989 64.310 62.300 0.034 0.000 1.040 234 V CB -0.619 31.220 31.823 0.027 0.000 0.671 234 V HN 0.573 nan 8.190 nan 0.000 0.455 235 M N -0.946 118.466 119.600 -0.312 0.000 2.279 235 M HA -0.073 4.407 4.480 -0.001 0.000 0.264 235 M C 1.123 176.865 176.300 -0.929 0.000 1.062 235 M CA 2.002 56.917 55.300 -0.642 0.000 1.099 235 M CB -0.131 31.973 32.600 -0.827 0.000 1.394 235 M HN 0.342 nan 8.290 nan 0.000 0.426 236 F N -0.758 119.119 119.950 -0.121 0.000 2.735 236 F HA 0.248 4.775 4.527 -0.001 0.000 0.308 236 F C 0.099 175.842 175.800 -0.094 0.000 1.112 236 F CA -0.770 57.179 58.000 -0.085 0.000 1.235 236 F CB -0.267 38.735 39.000 0.003 0.000 1.027 236 F HN -0.016 nan 8.300 nan 0.000 0.528 237 Q N 0.922 120.678 119.800 -0.073 0.000 2.431 237 Q HA -0.104 4.235 4.340 -0.001 0.000 0.344 237 Q C 0.430 176.496 176.000 0.110 0.000 1.384 237 Q CA 1.032 56.698 55.803 -0.230 0.000 0.984 237 Q CB -1.493 26.969 28.738 -0.459 0.000 1.204 237 Q HN 0.657 nan 8.270 nan 0.000 0.392 238 G N -1.383 107.613 108.800 0.326 0.000 2.846 238 G HA2 0.920 4.880 3.960 -0.001 0.000 0.299 238 G HA3 0.920 4.880 3.960 -0.001 0.000 0.299 238 G C -1.671 173.405 174.900 0.293 0.000 1.242 238 G CA -0.251 45.047 45.100 0.329 0.000 0.800 238 G HN 0.754 nan 8.290 nan 0.000 0.538 239 A N -1.087 121.748 122.820 0.025 0.000 2.491 239 A HA 0.725 5.045 4.320 -0.001 0.000 0.293 239 A C -1.505 175.606 177.584 -0.789 0.000 1.047 239 A CA -0.331 51.428 52.037 -0.464 0.000 0.735 239 A CB 0.768 19.161 19.000 -1.011 0.000 1.281 239 A HN 1.172 nan 8.150 nan 0.000 0.398 240 W N 2.177 122.432 121.300 -1.741 0.000 2.799 240 W HA 0.343 5.002 4.660 -0.001 0.000 0.416 240 W C -1.292 174.380 176.519 -1.411 0.000 1.108 240 W CA -0.700 55.664 57.345 -1.634 0.000 1.169 240 W CB 0.819 29.387 29.460 -1.488 0.000 1.471 240 W HN 0.729 nan 8.180 nan 0.000 0.586 241 W N 3.835 124.739 121.300 -0.660 0.000 1.496 241 W HA 0.172 4.832 4.660 -0.001 0.000 0.422 241 W C -0.756 175.866 176.519 0.171 0.000 0.638 241 W CA -0.376 56.858 57.345 -0.185 0.000 2.105 241 W CB -1.100 28.279 29.460 -0.136 0.000 1.639 241 W HN 0.023 nan 8.180 nan 0.000 0.304 242 Y N 1.627 122.167 120.300 0.399 0.000 2.610 242 Y HA -0.065 4.485 4.550 -0.001 0.000 0.332 242 Y C 1.412 177.543 175.900 0.384 0.000 1.201 242 Y CA 0.751 59.142 58.100 0.484 0.000 1.465 242 Y CB 0.874 39.522 38.460 0.314 0.000 1.283 242 Y HN 0.107 nan 8.280 nan 0.000 0.563 243 K N 1.233 121.962 120.400 0.549 0.000 3.038 243 K HA 0.132 4.451 4.320 -0.001 0.000 0.232 243 K C 0.050 176.823 176.600 0.289 0.000 1.124 243 K CA -0.055 56.407 56.287 0.292 0.000 1.232 243 K CB 0.175 32.705 32.500 0.050 0.000 1.767 243 K HN 0.355 nan 8.250 nan 0.000 0.463 244 N N 0.149 119.031 118.700 0.303 0.000 2.664 244 N HA 0.180 4.919 4.740 -0.001 0.000 0.287 244 N C -0.613 175.038 175.510 0.235 0.000 1.869 244 N CA -0.119 53.077 53.050 0.243 0.000 0.832 244 N CB 0.045 38.633 38.487 0.168 0.000 1.293 244 N HN 0.230 nan 8.380 nan 0.000 0.498 245 c N -0.792 117.930 118.600 0.204 0.000 2.403 245 c HA 0.398 4.968 4.570 -0.001 0.000 0.380 245 c C 0.260 174.669 174.090 0.532 0.000 1.490 245 c CA 0.401 56.921 56.329 0.318 0.000 2.457 245 c CB -0.551 42.117 42.510 0.264 0.000 2.341 245 c HN 0.775 nan 8.230 nan 0.000 0.626 246 H N -1.546 117.636 119.070 0.187 0.000 2.990 246 H HA 0.503 5.058 4.556 -0.001 0.000 0.336 246 H C 0.003 175.304 175.328 -0.045 0.000 1.306 246 H CA 0.346 56.589 56.048 0.326 0.000 1.118 246 H CB 0.658 30.671 29.762 0.418 0.000 1.856 246 H HN -0.011 nan 8.280 nan 0.000 0.538 247 T N -1.652 113.042 114.554 0.232 0.000 2.975 247 T HA 0.307 4.656 4.350 -0.001 0.000 0.261 247 T C 0.111 174.852 174.700 0.069 0.000 0.984 247 T CA 0.349 62.423 62.100 -0.043 0.000 0.911 247 T CB -0.335 68.255 68.868 -0.462 0.000 1.127 247 T HN 0.842 nan 8.240 nan 0.000 0.514 248 S N 0.862 116.712 115.700 0.251 0.000 2.569 248 S HA 0.746 5.216 4.470 -0.001 0.000 0.280 248 S C -0.967 173.142 174.600 -0.819 0.000 1.111 248 S CA -0.800 57.288 58.200 -0.185 0.000 0.887 248 S CB 1.974 65.021 63.200 -0.255 0.000 1.095 248 S HN 0.117 nan 8.310 nan 0.000 0.476 249 N N 0.591 118.700 118.700 -0.985 0.000 2.609 249 N HA 0.231 4.971 4.740 -0.001 0.000 0.251 249 N C -0.307 174.691 175.510 -0.854 0.000 1.526 249 N CA -0.163 52.115 53.050 -1.287 0.000 0.931 249 N CB -0.034 37.791 38.487 -1.104 0.000 1.460 249 N HN 0.445 nan 8.380 nan 0.000 0.526 250 L N 0.120 120.726 121.223 -1.027 0.000 2.362 250 L HA 0.173 4.512 4.340 -0.001 0.000 0.219 250 L C 0.998 177.748 176.870 -0.201 0.000 1.134 250 L CA 1.067 55.688 54.840 -0.365 0.000 0.807 250 L CB -0.432 41.600 42.059 -0.044 0.000 0.927 250 L HN 0.368 nan 8.230 nan 0.000 0.447 251 N N -0.205 118.382 118.700 -0.187 0.000 2.295 251 N HA 0.120 4.859 4.740 -0.001 0.000 0.221 251 N C 0.856 176.413 175.510 0.079 0.000 1.129 251 N CA 0.287 53.396 53.050 0.098 0.000 0.836 251 N CB 0.201 38.916 38.487 0.380 0.000 1.040 251 N HN 0.220 nan 8.380 nan 0.000 0.494 252 G N -0.100 108.653 108.800 -0.079 0.000 2.588 252 G HA2 0.215 4.174 3.960 -0.001 0.000 0.278 252 G HA3 0.215 4.174 3.960 -0.001 0.000 0.278 252 G C 0.248 175.154 174.900 0.009 0.000 1.307 252 G CA -0.538 44.543 45.100 -0.032 0.000 1.016 252 G HN 0.114 nan 8.290 nan 0.000 0.503 253 R N -1.179 119.311 120.500 -0.016 0.000 2.643 253 R HA 0.012 4.352 4.340 -0.001 0.000 0.270 253 R C -0.756 175.548 176.300 0.006 0.000 1.061 253 R CA -0.239 55.867 56.100 0.010 0.000 1.107 253 R CB 0.635 30.900 30.300 -0.058 0.000 0.999 253 R HN 0.527 nan 8.270 nan 0.000 0.460 254 Y N 3.874 124.157 120.300 -0.028 0.000 2.603 254 Y HA 0.067 4.616 4.550 -0.001 0.000 0.341 254 Y C -0.262 175.618 175.900 -0.033 0.000 1.272 254 Y CA 0.101 58.194 58.100 -0.011 0.000 1.891 254 Y CB -0.258 38.220 38.460 0.030 0.000 1.910 254 Y HN 0.329 nan 8.280 nan 0.000 0.432 255 L N 5.866 126.970 121.223 -0.198 0.000 2.315 255 L HA 0.351 4.690 4.340 -0.001 0.000 0.278 255 L C 0.302 177.004 176.870 -0.279 0.000 1.088 255 L CA -0.539 54.166 54.840 -0.226 0.000 0.899 255 L CB 0.182 41.991 42.059 -0.416 0.000 1.277 255 L HN 0.376 nan 8.230 nan 0.000 0.431 256 R N 3.338 123.657 120.500 -0.302 0.000 3.236 256 R HA 0.113 4.452 4.340 -0.001 0.000 0.350 256 R C 1.097 176.931 176.300 -0.778 0.000 0.770 256 R CA 0.646 56.390 56.100 -0.594 0.000 1.049 256 R CB -0.675 29.293 30.300 -0.553 0.000 0.909 256 R HN 0.931 nan 8.270 nan 0.000 0.381 257 G N 1.947 110.254 108.800 -0.822 0.000 2.525 257 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.248 257 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.248 257 G C -0.072 174.299 174.900 -0.882 0.000 1.238 257 G CA -0.244 44.143 45.100 -1.188 0.000 0.926 257 G HN 0.759 nan 8.290 nan 0.000 0.574 258 T N -0.764 113.481 114.554 -0.516 0.000 2.928 258 T HA 0.516 4.865 4.350 -0.001 0.000 0.305 258 T C 0.116 174.718 174.700 -0.164 0.000 1.035 258 T CA 1.122 63.081 62.100 -0.234 0.000 1.145 258 T CB 0.738 69.581 68.868 -0.041 0.000 0.963 258 T HN 2.010 nan 8.240 nan 0.000 0.545 259 H N -0.223 118.786 119.070 -0.101 0.000 2.865 259 H HA 0.642 5.198 4.556 -0.001 0.000 0.362 259 H C 0.962 176.286 175.328 -0.006 0.000 1.114 259 H CA -0.845 55.161 56.048 -0.071 0.000 1.208 259 H CB 1.146 30.853 29.762 -0.092 0.000 1.727 259 H HN 0.571 nan 8.280 nan 0.000 0.534 260 G N 1.428 110.291 108.800 0.105 0.000 2.408 260 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.217 260 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.217 260 G C 0.436 175.436 174.900 0.167 0.000 1.150 260 G CA 0.460 45.614 45.100 0.091 0.000 0.776 260 G HN 0.885 nan 8.290 nan 0.000 0.542 261 S N -0.143 115.689 115.700 0.221 0.000 2.549 261 S HA 0.257 4.727 4.470 -0.001 0.000 0.286 261 S C -0.272 174.536 174.600 0.347 0.000 1.314 261 S CA -0.800 57.532 58.200 0.220 0.000 1.062 261 S CB 0.700 63.966 63.200 0.109 0.000 0.865 261 S HN 0.196 nan 8.310 nan 0.000 0.498 262 F N 4.005 124.038 119.950 0.138 0.000 2.438 262 F HA 0.469 4.996 4.527 -0.001 0.000 0.360 262 F C 1.090 177.038 175.800 0.245 0.000 1.118 262 F CA -0.115 57.971 58.000 0.143 0.000 1.164 262 F CB -0.358 38.677 39.000 0.059 0.000 1.131 262 F HN 1.193 nan 8.300 nan 0.000 0.527 263 A N 4.209 126.833 122.820 -0.328 0.000 2.847 263 A HA -0.334 3.986 4.320 -0.001 0.000 0.263 263 A C 0.987 178.651 177.584 0.134 0.000 1.391 263 A CA 1.322 53.157 52.037 -0.336 0.000 0.866 263 A CB -2.676 15.486 19.000 -1.396 0.000 1.057 263 A HN 0.960 nan 8.150 nan 0.000 0.673 264 N N -0.148 118.632 118.700 0.133 0.000 2.238 264 N HA 0.361 5.100 4.740 -0.001 0.000 0.222 264 N C 0.581 176.026 175.510 -0.108 0.000 1.133 264 N CA 0.870 53.962 53.050 0.071 0.000 0.854 264 N CB -0.166 38.331 38.487 0.017 0.000 1.041 264 N HN 0.801 nan 8.380 nan 0.000 0.510 265 G N 0.231 108.943 108.800 -0.147 0.000 2.795 265 G HA2 0.556 4.515 3.960 -0.001 0.000 0.267 265 G HA3 0.556 4.515 3.960 -0.001 0.000 0.267 265 G C -0.443 174.418 174.900 -0.065 0.000 1.362 265 G CA -0.897 44.086 45.100 -0.196 0.000 1.048 265 G HN 0.178 nan 8.290 nan 0.000 0.547 266 I N 2.305 122.853 120.570 -0.038 0.000 2.278 266 I HA 0.142 4.311 4.170 -0.001 0.000 0.300 266 I C -0.497 175.728 176.117 0.180 0.000 1.174 266 I CA -0.297 61.009 61.300 0.010 0.000 1.347 266 I CB -0.465 37.538 38.000 0.006 0.000 1.473 266 I HN 0.108 nan 8.210 nan 0.000 0.595 267 N N 5.401 124.177 118.700 0.127 0.000 2.370 267 N HA 0.370 5.109 4.740 -0.001 0.000 0.303 267 N C -1.347 174.349 175.510 0.310 0.000 1.103 267 N CA -0.489 52.702 53.050 0.235 0.000 0.848 267 N CB 2.605 41.214 38.487 0.202 0.000 1.235 267 N HN 0.514 nan 8.380 nan 0.000 0.496 268 W N 3.389 124.788 121.300 0.165 0.000 2.591 268 W HA 0.196 4.856 4.660 -0.001 0.000 0.311 268 W C 0.871 177.376 176.519 -0.024 0.000 1.003 268 W CA -0.594 56.810 57.345 0.098 0.000 1.332 268 W CB 1.095 30.657 29.460 0.170 0.000 1.272 268 W HN 0.696 nan 8.180 nan 0.000 0.412 269 K N 1.854 122.060 120.400 -0.324 0.000 2.044 269 K HA -0.221 4.099 4.320 -0.001 0.000 0.210 269 K C 1.689 178.129 176.600 -0.267 0.000 1.049 269 K CA 2.634 58.610 56.287 -0.520 0.000 0.927 269 K CB -0.087 31.916 32.500 -0.827 0.000 0.713 269 K HN 0.366 nan 8.250 nan 0.000 0.443 270 S N -0.894 114.693 115.700 -0.188 0.000 2.522 270 S HA 0.047 4.516 4.470 -0.001 0.000 0.227 270 S C 1.609 176.298 174.600 0.148 0.000 0.986 270 S CA 0.297 58.476 58.200 -0.035 0.000 0.929 270 S CB 0.141 63.310 63.200 -0.051 0.000 0.769 270 S HN 0.471 nan 8.310 nan 0.000 0.529 271 G N 2.188 111.207 108.800 0.365 0.000 2.542 271 G HA2 0.152 4.111 3.960 -0.001 0.000 0.211 271 G HA3 0.152 4.111 3.960 -0.001 0.000 0.211 271 G C 1.085 176.066 174.900 0.136 0.000 1.702 271 G CA -0.190 45.106 45.100 0.327 0.000 0.935 271 G HN 0.326 nan 8.290 nan 0.000 0.509 272 K N 0.922 121.386 120.400 0.108 0.000 2.374 272 K HA 0.298 4.618 4.320 -0.001 0.000 0.196 272 K C 1.014 177.566 176.600 -0.080 0.000 1.023 272 K CA 0.681 56.884 56.287 -0.141 0.000 1.103 272 K CB 0.733 32.925 32.500 -0.514 0.000 0.848 272 K HN 0.730 nan 8.250 nan 0.000 0.528 273 G N 0.759 109.541 108.800 -0.030 0.000 2.631 273 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.504 273 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.504 273 G C -0.200 174.670 174.900 -0.050 0.000 1.306 273 G CA -0.643 44.402 45.100 -0.091 0.000 0.897 273 G HN 0.054 nan 8.290 nan 0.000 0.520 274 Y N 1.019 121.308 120.300 -0.018 0.000 2.546 274 Y HA 0.207 4.757 4.550 -0.000 0.000 0.287 274 Y C 2.292 178.134 175.900 -0.097 0.000 1.158 274 Y CA 0.977 59.027 58.100 -0.083 0.000 1.307 274 Y CB 0.340 38.721 38.460 -0.132 0.000 1.036 274 Y HN 0.436 nan 8.280 nan 0.000 0.532 275 N N -1.244 117.440 118.700 -0.027 0.000 2.291 275 N HA 0.013 4.753 4.740 -0.001 0.000 0.244 275 N C -1.242 173.879 175.510 -0.649 0.000 1.216 275 N CA 0.123 52.913 53.050 -0.434 0.000 0.879 275 N CB 0.622 39.006 38.487 -0.172 0.000 1.167 275 N HN 0.184 nan 8.380 nan 0.000 0.515 276 Y N 0.865 120.901 120.300 -0.441 0.000 2.331 276 Y HA 0.273 4.823 4.550 -0.000 0.000 0.326 276 Y C -0.816 174.996 175.900 -0.148 0.000 1.020 276 Y CA -0.690 57.228 58.100 -0.302 0.000 1.136 276 Y CB 1.453 39.738 38.460 -0.292 0.000 1.157 276 Y HN -0.202 nan 8.280 nan 0.000 0.444 277 S N 5.947 121.464 115.700 -0.305 0.000 2.429 277 S HA 0.418 4.887 4.470 -0.001 0.000 0.302 277 S C -0.958 173.527 174.600 -0.192 0.000 1.115 277 S CA -0.339 57.788 58.200 -0.122 0.000 1.095 277 S CB 0.056 63.186 63.200 -0.117 0.000 0.987 277 S HN 0.579 nan 8.310 nan 0.000 0.474 278 Y N 3.312 123.626 120.300 0.024 0.000 2.550 278 Y HA 0.122 4.671 4.550 -0.001 0.000 0.343 278 Y C 1.714 177.481 175.900 -0.222 0.000 1.245 278 Y CA 0.309 58.425 58.100 0.027 0.000 1.462 278 Y CB 0.573 39.017 38.460 -0.027 0.000 1.340 278 Y HN 0.702 nan 8.280 nan 0.000 0.604 279 K N 0.439 120.631 120.400 -0.346 0.000 2.062 279 K HA 0.067 4.387 4.320 -0.001 0.000 0.205 279 K C -0.529 175.958 176.600 -0.189 0.000 1.051 279 K CA 0.900 56.724 56.287 -0.771 0.000 0.941 279 K CB 0.182 31.898 32.500 -1.307 0.000 0.719 279 K HN 0.422 nan 8.250 nan 0.000 0.440 280 V N 0.292 120.108 119.914 -0.163 0.000 2.789 280 V HA 0.324 4.443 4.120 -0.001 0.000 0.311 280 V C -1.033 174.957 176.094 -0.172 0.000 1.073 280 V CA -0.913 61.308 62.300 -0.132 0.000 0.921 280 V CB 1.682 33.385 31.823 -0.201 0.000 1.009 280 V HN 0.197 nan 8.190 nan 0.000 0.426 281 S N 3.457 119.058 115.700 -0.165 0.000 2.575 281 S HA 0.711 5.181 4.470 -0.001 0.000 0.278 281 S C -1.316 173.148 174.600 -0.227 0.000 1.139 281 S CA -0.556 57.507 58.200 -0.228 0.000 0.954 281 S CB 1.859 64.954 63.200 -0.176 0.000 1.054 281 S HN 0.800 nan 8.310 nan 0.000 0.483 282 E N 3.154 123.192 120.200 -0.270 0.000 2.290 282 E HA 0.429 4.779 4.350 -0.001 0.000 0.274 282 E C -1.225 175.155 176.600 -0.366 0.000 0.889 282 E CA -0.507 55.710 56.400 -0.305 0.000 0.760 282 E CB 2.213 31.751 29.700 -0.270 0.000 1.206 282 E HN 0.663 nan 8.360 nan 0.000 0.419 283 M N 3.374 122.668 119.600 -0.510 0.000 2.311 283 M HA 0.455 4.935 4.480 -0.001 0.000 0.325 283 M C -0.647 175.109 176.300 -0.907 0.000 1.061 283 M CA -0.652 54.219 55.300 -0.714 0.000 0.957 283 M CB 1.712 33.769 32.600 -0.904 0.000 1.646 283 M HN 0.344 nan 8.290 nan 0.000 0.434 284 K N 1.401 121.500 120.400 -0.501 0.000 2.556 284 K HA 0.849 5.169 4.320 -0.001 0.000 0.274 284 K C -1.420 175.308 176.600 0.213 0.000 0.966 284 K CA -1.007 55.198 56.287 -0.137 0.000 0.865 284 K CB 2.305 34.724 32.500 -0.134 0.000 1.444 284 K HN 0.549 nan 8.250 nan 0.000 0.433 285 V N -1.872 118.306 119.914 0.440 0.000 2.962 285 V HA 0.782 4.902 4.120 -0.001 0.000 0.313 285 V C -0.980 175.331 176.094 0.362 0.000 1.099 285 V CA -0.938 61.648 62.300 0.476 0.000 0.971 285 V CB 1.898 33.943 31.823 0.370 0.000 1.028 285 V HN 0.981 nan 8.190 nan 0.000 0.430 286 R N 2.566 123.140 120.500 0.124 0.000 2.584 286 R HA 0.565 4.905 4.340 -0.001 0.000 0.276 286 R C -3.142 173.063 176.300 -0.159 0.000 1.046 286 R CA -1.849 54.099 56.100 -0.252 0.000 0.906 286 R CB 2.914 32.610 30.300 -1.007 0.000 1.215 286 R HN 0.615 nan 8.270 nan 0.000 0.449 287 P HA -0.036 nan 4.420 nan 0.000 0.261 287 P C -0.803 176.434 177.300 -0.104 0.000 1.173 287 P CA 0.394 63.441 63.100 -0.089 0.000 0.760 287 P CB 0.801 32.445 31.700 -0.092 0.000 0.783 288 A N 0.000 122.793 122.820 -0.045 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 288 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 288 A CB 0.000 19.014 19.000 0.023 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486