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 2j0h_1_A 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 0.000 174.633 174.700 -0.111 0.000 1.109 75 T CA 0.000 62.039 62.100 -0.102 0.000 1.349 75 T CB 0.000 68.792 68.868 -0.127 0.000 0.612 76 G N 1.091 109.838 108.800 -0.089 0.000 2.340 76 G HA2 0.485 4.445 3.960 -0.001 0.000 0.298 76 G HA3 0.485 4.445 3.960 -0.001 0.000 0.298 76 G C -3.076 171.870 174.900 0.078 0.000 1.498 76 G CA -0.403 44.686 45.100 -0.020 0.000 0.847 76 G HN 0.350 nan 8.290 nan 0.000 0.594 77 P HA -0.112 nan 4.420 nan 0.000 0.235 77 P C 0.732 178.101 177.300 0.116 0.000 1.053 77 P CA 0.744 63.893 63.100 0.082 0.000 0.833 77 P CB 0.060 31.795 31.700 0.059 0.000 0.737 78 R N 0.943 121.467 120.500 0.039 0.000 2.223 78 R HA 0.088 4.427 4.340 -0.001 0.000 0.198 78 R C 0.935 177.227 176.300 -0.014 0.000 0.984 78 R CA 0.998 57.118 56.100 0.032 0.000 1.018 78 R CB 0.383 30.690 30.300 0.012 0.000 0.945 78 R HN 0.592 nan 8.270 nan 0.000 0.479 79 T N -5.712 108.812 114.554 -0.050 0.000 2.769 79 T HA 0.123 4.473 4.350 -0.001 0.000 0.306 79 T C 0.723 175.352 174.700 -0.120 0.000 1.400 79 T CA -0.955 61.099 62.100 -0.076 0.000 1.007 79 T CB 1.203 70.020 68.868 -0.085 0.000 1.392 79 T HN -0.083 nan 8.240 nan 0.000 0.500 80 c N 0.574 119.097 118.600 -0.129 0.000 2.422 80 c HA 0.040 4.610 4.570 -0.001 0.000 0.279 80 c C 2.689 176.660 174.090 -0.197 0.000 1.305 80 c CA 1.145 57.368 56.329 -0.177 0.000 1.757 80 c CB -1.175 41.256 42.510 -0.132 0.000 1.962 80 c HN 1.048 nan 8.230 nan 0.000 0.499 81 K N 1.716 122.006 120.400 -0.183 0.000 2.057 81 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 81 K C 1.429 177.935 176.600 -0.155 0.000 1.049 81 K CA 1.861 58.036 56.287 -0.187 0.000 0.931 81 K CB -0.588 31.797 32.500 -0.192 0.000 0.714 81 K HN 0.382 nan 8.250 nan 0.000 0.440 82 D N 0.378 120.697 120.400 -0.136 0.000 2.106 82 D HA -0.187 4.452 4.640 -0.001 0.000 0.191 82 D C 1.983 178.200 176.300 -0.139 0.000 0.997 82 D CA 1.443 55.376 54.000 -0.113 0.000 0.834 82 D CB -0.332 40.417 40.800 -0.086 0.000 0.956 82 D HN 0.186 nan 8.370 nan 0.000 0.448 83 L N 0.132 121.229 121.223 -0.210 0.000 2.079 83 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 83 L C 2.407 179.153 176.870 -0.207 0.000 1.081 83 L CA 0.543 55.199 54.840 -0.308 0.000 0.752 83 L CB -0.310 41.391 42.059 -0.597 0.000 0.896 83 L HN 0.090 nan 8.230 nan 0.000 0.433 84 L N -0.406 120.680 121.223 -0.228 0.000 2.093 84 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 84 L C 1.835 178.572 176.870 -0.223 0.000 1.085 84 L CA 1.863 56.561 54.840 -0.236 0.000 0.755 84 L CB -0.665 41.294 42.059 -0.166 0.000 0.904 84 L HN 0.194 nan 8.230 nan 0.000 0.435 85 D N -0.353 119.960 120.400 -0.145 0.000 2.348 85 D HA -0.060 4.580 4.640 -0.001 0.000 0.216 85 D C 1.617 177.863 176.300 -0.090 0.000 0.970 85 D CA 0.670 54.611 54.000 -0.099 0.000 0.889 85 D CB 0.040 40.795 40.800 -0.075 0.000 0.912 85 D HN 0.475 nan 8.370 nan 0.000 0.524 86 R N -0.736 119.709 120.500 -0.092 0.000 2.432 86 R HA 0.291 4.630 4.340 -0.001 0.000 0.260 86 R C 0.958 177.174 176.300 -0.140 0.000 0.935 86 R CA 0.341 56.413 56.100 -0.045 0.000 1.080 86 R CB 0.952 31.280 30.300 0.046 0.000 1.155 86 R HN 0.027 nan 8.270 nan 0.000 0.531 87 G N 1.503 110.079 108.800 -0.372 0.000 2.131 87 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.223 87 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.223 87 G C -0.607 173.702 174.900 -0.984 0.000 0.990 87 G CA -0.335 44.270 45.100 -0.825 0.000 0.671 87 G HN 0.443 nan 8.290 nan 0.000 0.521 88 H N -0.187 118.498 119.070 -0.641 0.000 2.969 88 H HA 0.516 5.071 4.556 -0.002 0.000 0.269 88 H C 0.790 175.862 175.328 -0.428 0.000 1.223 88 H CA -0.517 55.297 56.048 -0.390 0.000 1.400 88 H CB 0.062 29.660 29.762 -0.274 0.000 1.500 88 H HN 0.209 nan 8.280 nan 0.000 0.486 89 F N 1.095 121.085 119.950 0.066 0.000 2.754 89 F HA 0.104 4.630 4.527 -0.003 0.000 0.297 89 F C 0.188 176.017 175.800 0.049 0.000 1.122 89 F CA -0.149 57.873 58.000 0.036 0.000 1.400 89 F CB 0.319 39.325 39.000 0.010 0.000 1.117 89 F HN 0.332 nan 8.300 nan 0.000 0.587 90 L N 0.326 121.689 121.223 0.233 0.000 2.276 90 L HA 0.293 4.632 4.340 -0.001 0.000 0.286 90 L C 0.621 177.596 176.870 0.175 0.000 1.061 90 L CA -0.543 54.404 54.840 0.179 0.000 0.807 90 L CB 0.816 42.975 42.059 0.167 0.000 1.177 90 L HN -0.160 nan 8.230 nan 0.000 0.429 91 S N 1.729 117.496 115.700 0.113 0.000 2.563 91 S HA 0.629 5.098 4.470 -0.001 0.000 0.284 91 S C 0.457 175.104 174.600 0.079 0.000 1.331 91 S CA 0.391 58.639 58.200 0.079 0.000 1.047 91 S CB 0.606 63.820 63.200 0.023 0.000 0.859 91 S HN 1.016 nan 8.310 nan 0.000 0.514 92 G N 0.945 109.760 108.800 0.025 0.000 2.359 92 G HA2 0.208 4.167 3.960 -0.001 0.000 0.293 92 G HA3 0.208 4.167 3.960 -0.001 0.000 0.293 92 G C -2.156 172.627 174.900 -0.196 0.000 1.300 92 G CA -1.168 43.877 45.100 -0.091 0.000 0.888 92 G HN 0.587 nan 8.290 nan 0.000 0.541 93 W N 1.196 122.405 121.300 -0.153 0.000 2.437 93 W HA 0.654 5.314 4.660 0.000 0.000 0.312 93 W C 0.309 176.654 176.519 -0.289 0.000 1.242 93 W CA 0.158 57.411 57.345 -0.153 0.000 1.340 93 W CB 0.681 30.043 29.460 -0.163 0.000 1.327 93 W HN 0.544 nan 8.180 nan 0.000 0.476 94 H N 0.063 119.169 119.070 0.060 0.000 2.731 94 H HA 0.426 4.982 4.556 -0.000 0.000 0.368 94 H C 0.011 175.314 175.328 -0.041 0.000 1.168 94 H CA -1.054 54.981 56.048 -0.022 0.000 1.181 94 H CB 1.763 31.445 29.762 -0.133 0.000 1.743 94 H HN 0.141 nan 8.280 nan 0.000 0.547 95 T N 2.020 116.592 114.554 0.030 0.000 2.771 95 T HA 0.570 4.919 4.350 -0.001 0.000 0.291 95 T C -0.008 174.567 174.700 -0.208 0.000 0.954 95 T CA -0.646 61.391 62.100 -0.106 0.000 1.045 95 T CB -0.334 68.436 68.868 -0.164 0.000 0.917 95 T HN 0.550 nan 8.240 nan 0.000 0.484 96 I N 1.548 121.959 120.570 -0.266 0.000 3.170 96 I HA 0.701 4.870 4.170 -0.001 0.000 0.312 96 I C -1.598 174.246 176.117 -0.454 0.000 1.085 96 I CA -1.830 59.315 61.300 -0.260 0.000 0.999 96 I CB 1.857 39.789 38.000 -0.113 0.000 1.233 96 I HN 0.510 nan 8.210 nan 0.000 0.467 97 Y N 2.497 122.782 120.300 -0.025 0.000 2.345 97 Y HA 0.562 5.111 4.550 -0.002 0.000 0.331 97 Y C -0.186 175.701 175.900 -0.022 0.000 0.959 97 Y CA -0.678 57.411 58.100 -0.019 0.000 1.204 97 Y CB 1.439 39.887 38.460 -0.020 0.000 1.135 97 Y HN 0.337 nan 8.280 nan 0.000 0.477 98 L N 5.491 126.762 121.223 0.080 0.000 2.483 98 L HA 0.065 4.404 4.340 -0.001 0.000 0.275 98 L C -1.293 175.608 176.870 0.053 0.000 1.220 98 L CA -1.392 53.473 54.840 0.042 0.000 0.833 98 L CB 0.306 42.376 42.059 0.019 0.000 1.102 98 L HN 0.412 nan 8.230 nan 0.000 0.490 99 P HA -0.235 nan 4.420 nan 0.000 0.218 99 P C 0.863 178.175 177.300 0.019 0.000 1.152 99 P CA 1.516 64.622 63.100 0.011 0.000 0.857 99 P CB -0.048 31.644 31.700 -0.013 0.000 0.787 100 D N -2.054 118.361 120.400 0.026 0.000 2.378 100 D HA -0.119 4.520 4.640 -0.001 0.000 0.222 100 D C 0.579 176.906 176.300 0.046 0.000 0.980 100 D CA 0.279 54.298 54.000 0.032 0.000 0.907 100 D CB -1.143 39.679 40.800 0.036 0.000 0.899 100 D HN 0.140 nan 8.370 nan 0.000 0.527 101 C N -0.504 118.839 119.300 0.072 0.000 4.552 101 C HA -0.179 4.280 4.460 -0.001 0.000 0.268 101 C C 0.570 175.665 174.990 0.176 0.000 1.288 101 C CA -0.052 59.038 59.018 0.119 0.000 1.776 101 C CB -2.803 24.963 27.740 0.044 0.000 1.415 101 C HN 0.600 nan 8.230 nan 0.000 0.729 102 R N 1.333 121.904 120.500 0.118 0.000 2.347 102 R HA 0.353 4.692 4.340 -0.001 0.000 0.304 102 R C -2.221 174.117 176.300 0.062 0.000 1.072 102 R CA -0.833 55.321 56.100 0.089 0.000 0.980 102 R CB 0.633 30.962 30.300 0.047 0.000 0.986 102 R HN 0.196 nan 8.270 nan 0.000 0.448 103 P HA -0.023 nan 4.420 nan 0.000 0.267 103 P C -1.131 176.080 177.300 -0.148 0.000 1.200 103 P CA 0.116 63.088 63.100 -0.214 0.000 0.772 103 P CB 0.560 32.167 31.700 -0.154 0.000 0.855 104 L N 1.818 122.926 121.223 -0.191 0.000 2.505 104 L HA 0.278 4.618 4.340 -0.001 0.000 0.266 104 L C -0.688 176.132 176.870 -0.083 0.000 0.954 104 L CA -0.430 54.350 54.840 -0.099 0.000 0.852 104 L CB 2.180 44.204 42.059 -0.057 0.000 1.282 104 L HN 0.224 nan 8.230 nan 0.000 0.403 105 T N 3.963 118.494 114.554 -0.037 0.000 2.739 105 T HA 0.353 4.702 4.350 -0.001 0.000 0.298 105 T C 0.035 174.871 174.700 0.225 0.000 0.929 105 T CA -0.199 61.929 62.100 0.046 0.000 1.014 105 T CB 0.553 69.421 68.868 -0.001 0.000 0.914 105 T HN 0.407 nan 8.240 nan 0.000 0.509 106 V N 2.741 122.779 119.914 0.207 0.000 3.096 106 V HA 0.792 4.911 4.120 -0.001 0.000 0.319 106 V C -0.450 175.546 176.094 -0.164 0.000 1.103 106 V CA -1.400 60.980 62.300 0.133 0.000 1.016 106 V CB 1.643 33.474 31.823 0.013 0.000 1.090 106 V HN 0.557 nan 8.190 nan 0.000 0.449 107 L N 2.712 123.499 121.223 -0.727 0.000 2.257 107 L HA 0.618 4.957 4.340 -0.001 0.000 0.290 107 L C -0.269 176.368 176.870 -0.388 0.000 1.044 107 L CA 0.099 54.301 54.840 -1.064 0.000 0.810 107 L CB 0.206 41.407 42.059 -1.430 0.000 1.193 107 L HN 0.928 nan 8.230 nan 0.000 0.425 108 c N 4.041 122.511 118.600 -0.216 0.000 2.307 108 c HA 0.370 4.939 4.570 -0.001 0.000 0.340 108 c C -0.014 174.043 174.090 -0.054 0.000 1.275 108 c CA -0.704 55.571 56.329 -0.091 0.000 1.811 108 c CB 0.429 42.879 42.510 -0.100 0.000 2.372 108 c HN 0.761 nan 8.230 nan 0.000 0.531 109 D N 3.974 124.379 120.400 0.009 0.000 2.411 109 D HA 0.212 4.852 4.640 -0.001 0.000 0.225 109 D C 0.536 176.898 176.300 0.103 0.000 1.156 109 D CA -0.286 53.739 54.000 0.041 0.000 0.874 109 D CB 0.620 41.443 40.800 0.038 0.000 1.034 109 D HN 0.331 nan 8.370 nan 0.000 0.502 110 M N 2.384 122.021 119.600 0.061 0.000 2.505 110 M HA 0.080 4.559 4.480 -0.001 0.000 0.230 110 M C 0.702 177.056 176.300 0.089 0.000 1.153 110 M CA 0.142 55.481 55.300 0.065 0.000 0.997 110 M CB -0.046 32.590 32.600 0.060 0.000 1.606 110 M HN 0.432 nan 8.290 nan 0.000 0.481 111 D N -0.229 120.221 120.400 0.083 0.000 2.932 111 D HA 0.050 4.689 4.640 -0.001 0.000 0.294 111 D C -0.171 176.150 176.300 0.036 0.000 1.119 111 D CA 0.724 54.752 54.000 0.046 0.000 0.980 111 D CB 0.675 41.477 40.800 0.005 0.000 1.361 111 D HN 0.089 nan 8.370 nan 0.000 0.466 112 T N 2.048 116.613 114.554 0.018 0.000 2.902 112 T HA 0.062 4.411 4.350 -0.001 0.000 0.301 112 T C 0.054 174.810 174.700 0.094 0.000 1.012 112 T CA 0.249 62.310 62.100 -0.064 0.000 1.151 112 T CB 0.629 69.351 68.868 -0.244 0.000 0.946 112 T HN 0.160 nan 8.240 nan 0.000 0.542 113 D N 1.660 122.064 120.400 0.006 0.000 2.697 113 D HA -0.215 4.424 4.640 -0.001 0.000 0.235 113 D C 1.235 177.661 176.300 0.210 0.000 1.167 113 D CA 2.008 56.061 54.000 0.089 0.000 0.656 113 D CB -1.331 39.518 40.800 0.081 0.000 1.025 113 D HN 1.142 nan 8.370 nan 0.000 0.419 114 G N -1.340 107.527 108.800 0.112 0.000 2.258 114 G HA2 0.090 4.050 3.960 -0.001 0.000 0.233 114 G HA3 0.090 4.050 3.960 -0.001 0.000 0.233 114 G C 1.411 176.349 174.900 0.062 0.000 1.006 114 G CA 0.715 45.854 45.100 0.066 0.000 0.620 114 G HN 1.865 nan 8.290 nan 0.000 0.511 115 G N -1.020 107.878 108.800 0.163 0.000 2.829 115 G HA2 0.465 4.424 3.960 -0.001 0.000 0.628 115 G HA3 0.465 4.424 3.960 -0.001 0.000 0.628 115 G C 1.444 176.285 174.900 -0.099 0.000 1.412 115 G CA 1.232 46.415 45.100 0.137 0.000 0.864 115 G HN 2.593 nan 8.290 nan 0.000 0.544 116 G N -2.283 106.461 108.800 -0.094 0.000 2.131 116 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.223 116 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.223 116 G C 0.249 174.964 174.900 -0.308 0.000 0.990 116 G CA 0.794 45.752 45.100 -0.237 0.000 0.671 116 G HN 1.542 nan 8.290 nan 0.000 0.521 117 W N 0.932 122.186 121.300 -0.077 0.000 2.351 117 W HA 0.602 5.262 4.660 -0.000 0.000 0.311 117 W C 0.625 177.096 176.519 -0.080 0.000 1.168 117 W CA -0.384 56.920 57.345 -0.068 0.000 1.200 117 W CB 1.126 30.543 29.460 -0.072 0.000 1.221 117 W HN 0.050 nan 8.180 nan 0.000 0.519 118 T N 3.065 117.719 114.554 0.166 0.000 2.771 118 T HA 0.359 4.708 4.350 -0.001 0.000 0.291 118 T C -0.293 174.487 174.700 0.132 0.000 0.954 118 T CA -0.594 61.560 62.100 0.090 0.000 1.045 118 T CB 0.686 69.590 68.868 0.060 0.000 0.917 118 T HN 0.091 nan 8.240 nan 0.000 0.484 119 V N 5.508 125.449 119.914 0.044 0.000 2.370 119 V HA 0.294 4.413 4.120 -0.001 0.000 0.279 119 V C 0.473 176.605 176.094 0.064 0.000 1.029 119 V CA -0.534 61.754 62.300 -0.021 0.000 0.870 119 V CB 0.358 32.140 31.823 -0.068 0.000 0.984 119 V HN 0.983 nan 8.190 nan 0.000 0.451 120 F N 1.349 121.240 119.950 -0.098 0.000 2.720 120 F HA 0.492 5.018 4.527 -0.002 0.000 0.301 120 F C 0.553 176.125 175.800 -0.379 0.000 1.103 120 F CA -0.052 57.838 58.000 -0.183 0.000 1.291 120 F CB 0.392 39.193 39.000 -0.332 0.000 1.086 120 F HN 0.438 nan 8.300 nan 0.000 0.592 121 Q N 1.981 121.291 119.800 -0.816 0.000 2.345 121 Q HA 0.469 4.808 4.340 -0.001 0.000 0.275 121 Q C -1.646 173.957 176.000 -0.661 0.000 1.063 121 Q CA -0.661 54.776 55.803 -0.610 0.000 0.819 121 Q CB 2.924 31.509 28.738 -0.255 0.000 1.356 121 Q HN 0.543 nan 8.270 nan 0.000 0.418 122 R N 2.904 123.037 120.500 -0.612 0.000 2.523 122 R HA 0.416 4.756 4.340 -0.001 0.000 0.278 122 R C -1.448 174.743 176.300 -0.182 0.000 1.150 122 R CA -0.510 55.334 56.100 -0.426 0.000 0.987 122 R CB 1.113 31.100 30.300 -0.522 0.000 1.232 122 R HN 0.562 nan 8.270 nan 0.000 0.424 123 R N 3.272 123.696 120.500 -0.127 0.000 2.637 123 R HA 0.453 4.793 4.340 -0.001 0.000 0.291 123 R C -0.265 176.053 176.300 0.029 0.000 0.963 123 R CA -0.668 55.403 56.100 -0.050 0.000 0.901 123 R CB 2.068 32.339 30.300 -0.049 0.000 1.160 123 R HN 0.479 nan 8.270 nan 0.000 0.457 124 V N 0.786 120.711 119.914 0.017 0.000 3.221 124 V HA -0.024 4.096 4.120 -0.001 0.000 0.254 124 V C -0.303 175.775 176.094 -0.025 0.000 1.586 124 V CA 1.151 63.469 62.300 0.030 0.000 1.074 124 V CB 0.615 32.455 31.823 0.029 0.000 0.912 124 V HN 0.890 nan 8.190 nan 0.000 0.426 125 D N -1.572 118.634 120.400 -0.323 0.000 2.412 125 D HA 0.253 4.892 4.640 -0.001 0.000 0.326 125 D C 1.300 177.080 176.300 -0.867 0.000 1.209 125 D CA 0.889 54.661 54.000 -0.380 0.000 0.876 125 D CB 0.384 41.117 40.800 -0.112 0.000 1.344 125 D HN 0.709 nan 8.370 nan 0.000 0.503 126 G N 0.677 108.684 108.800 -1.322 0.000 2.143 126 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.249 126 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.249 126 G C 1.133 175.913 174.900 -0.200 0.000 0.981 126 G CA 0.881 45.447 45.100 -0.890 0.000 0.665 126 G HN 0.854 nan 8.290 nan 0.000 0.528 127 S N -1.695 113.934 115.700 -0.118 0.000 2.489 127 S HA 0.422 4.892 4.470 -0.001 0.000 0.228 127 S C 0.822 175.472 174.600 0.083 0.000 0.995 127 S CA 0.887 59.090 58.200 0.005 0.000 0.934 127 S CB 0.616 63.825 63.200 0.015 0.000 0.771 127 S HN 0.935 nan 8.310 nan 0.000 0.522 128 V N 2.469 122.484 119.914 0.169 0.000 2.495 128 V HA 0.397 4.517 4.120 -0.001 0.000 0.298 128 V C -0.608 175.667 176.094 0.301 0.000 1.031 128 V CA -1.048 61.385 62.300 0.222 0.000 0.871 128 V CB 1.654 33.644 31.823 0.279 0.000 0.988 128 V HN 0.206 nan 8.190 nan 0.000 0.432 129 D N 2.450 122.941 120.400 0.151 0.000 2.371 129 D HA 0.183 4.823 4.640 -0.001 0.000 0.256 129 D C 0.108 176.447 176.300 0.064 0.000 1.193 129 D CA 0.226 54.314 54.000 0.147 0.000 0.881 129 D CB 0.765 41.593 40.800 0.047 0.000 1.143 129 D HN 0.385 nan 8.370 nan 0.000 0.473 130 F N 2.527 122.579 119.950 0.171 0.000 2.721 130 F HA 0.104 4.631 4.527 -0.001 0.000 0.301 130 F C 0.675 176.630 175.800 0.259 0.000 1.096 130 F CA -0.419 57.731 58.000 0.250 0.000 1.308 130 F CB -0.052 39.192 39.000 0.406 0.000 1.086 130 F HN 0.412 nan 8.300 nan 0.000 0.587 131 Y N 3.451 123.869 120.300 0.196 0.000 2.889 131 Y HA 0.241 4.790 4.550 -0.001 0.000 0.367 131 Y C 0.445 176.384 175.900 0.065 0.000 1.197 131 Y CA -0.765 57.424 58.100 0.148 0.000 1.993 131 Y CB -0.926 37.597 38.460 0.106 0.000 2.112 131 Y HN -0.168 nan 8.280 nan 0.000 0.413 132 R N 0.829 121.297 120.500 -0.054 0.000 2.875 132 R HA 0.289 4.628 4.340 -0.001 0.000 0.251 132 R C -0.205 176.082 176.300 -0.022 0.000 1.123 132 R CA -0.794 55.188 56.100 -0.196 0.000 1.064 132 R CB 0.498 30.464 30.300 -0.557 0.000 1.205 132 R HN 0.456 nan 8.270 nan 0.000 0.503 133 D N -0.995 119.390 120.400 -0.026 0.000 2.451 133 D HA -0.031 4.608 4.640 -0.001 0.000 0.259 133 D C 0.904 177.357 176.300 0.256 0.000 1.201 133 D CA -0.609 53.450 54.000 0.098 0.000 1.028 133 D CB 0.523 41.356 40.800 0.055 0.000 1.095 133 D HN 0.512 nan 8.370 nan 0.000 0.539 134 W N 0.452 121.827 121.300 0.125 0.000 2.338 134 W HA -0.234 4.425 4.660 -0.001 0.000 0.304 134 W C 1.741 178.372 176.519 0.188 0.000 1.212 134 W CA 2.257 59.716 57.345 0.191 0.000 1.264 134 W CB -0.346 29.208 29.460 0.157 0.000 1.142 134 W HN 0.548 nan 8.180 nan 0.000 0.512 135 A N 0.170 123.169 122.820 0.298 0.000 1.972 135 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 135 A C 1.917 179.547 177.584 0.077 0.000 1.169 135 A CA 2.351 54.497 52.037 0.182 0.000 0.635 135 A CB -1.125 17.975 19.000 0.166 0.000 0.810 135 A HN 0.302 nan 8.150 nan 0.000 0.446 136 T N -1.647 112.939 114.554 0.054 0.000 2.770 136 T HA -0.089 4.261 4.350 -0.001 0.000 0.263 136 T C 1.694 176.423 174.700 0.049 0.000 1.039 136 T CA 1.475 63.571 62.100 -0.006 0.000 1.142 136 T CB -0.426 68.330 68.868 -0.187 0.000 0.868 136 T HN 0.525 nan 8.240 nan 0.000 0.435 137 Y N 1.545 121.849 120.300 0.005 0.000 2.421 137 Y HA -0.013 4.536 4.550 -0.001 0.000 0.292 137 Y C 2.462 178.252 175.900 -0.183 0.000 1.136 137 Y CA 0.905 58.974 58.100 -0.053 0.000 1.255 137 Y CB -0.098 38.194 38.460 -0.281 0.000 0.991 137 Y HN 0.107 nan 8.280 nan 0.000 0.552 138 K N 0.717 121.028 120.400 -0.149 0.000 1.985 138 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 138 K C 1.879 178.446 176.600 -0.056 0.000 1.047 138 K CA 2.006 58.170 56.287 -0.204 0.000 0.932 138 K CB -0.123 32.338 32.500 -0.066 0.000 0.716 138 K HN 0.480 nan 8.250 nan 0.000 0.439 139 Q N -0.480 119.334 119.800 0.024 0.000 2.392 139 Q HA 0.188 4.528 4.340 -0.001 0.000 0.203 139 Q C 0.349 176.382 176.000 0.055 0.000 0.917 139 Q CA 0.320 56.148 55.803 0.041 0.000 0.939 139 Q CB 0.614 29.381 28.738 0.049 0.000 1.063 139 Q HN 0.341 nan 8.270 nan 0.000 0.516 140 G N 1.315 110.185 108.800 0.117 0.000 2.699 140 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.686 140 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.686 140 G C -0.619 174.363 174.900 0.138 0.000 1.301 140 G CA -0.418 44.742 45.100 0.099 0.000 0.816 140 G HN 0.590 nan 8.290 nan 0.000 0.595 141 F N -1.699 118.245 119.950 -0.010 0.000 2.741 141 F HA 0.888 5.415 4.527 -0.001 0.000 0.311 141 F C 0.650 176.428 175.800 -0.036 0.000 1.149 141 F CA 0.076 58.023 58.000 -0.089 0.000 0.930 141 F CB 1.026 39.895 39.000 -0.218 0.000 1.312 141 F HN 2.513 nan 8.300 nan 0.000 0.450 142 G N 0.610 109.518 108.800 0.179 0.000 2.384 142 G HA2 0.410 4.369 3.960 -0.001 0.000 0.204 142 G HA3 0.410 4.369 3.960 -0.001 0.000 0.204 142 G C -1.400 173.535 174.900 0.058 0.000 1.237 142 G CA -0.396 44.789 45.100 0.142 0.000 1.060 142 G HN 1.759 nan 8.290 nan 0.000 0.514 143 S N -1.161 114.590 115.700 0.086 0.000 2.547 143 S HA 0.606 5.076 4.470 -0.001 0.000 0.281 143 S C 1.214 175.754 174.600 -0.100 0.000 1.118 143 S CA 0.041 58.215 58.200 -0.042 0.000 0.947 143 S CB 1.589 64.792 63.200 0.005 0.000 1.053 143 S HN 0.775 nan 8.310 nan 0.000 0.482 144 R N 2.210 122.448 120.500 -0.436 0.000 2.249 144 R HA -0.037 4.303 4.340 -0.001 0.000 0.230 144 R C 0.799 177.083 176.300 -0.027 0.000 1.121 144 R CA 0.953 56.634 56.100 -0.700 0.000 0.997 144 R CB -0.374 28.982 30.300 -1.574 0.000 0.867 144 R HN 0.476 nan 8.270 nan 0.000 0.465 145 L N -0.938 120.272 121.223 -0.022 0.000 2.554 145 L HA 0.116 4.455 4.340 -0.001 0.000 0.226 145 L C 1.304 178.265 176.870 0.153 0.000 1.137 145 L CA 0.962 55.846 54.840 0.074 0.000 0.863 145 L CB 0.154 42.221 42.059 0.013 0.000 0.985 145 L HN 0.242 nan 8.230 nan 0.000 0.451 146 G N -2.028 106.905 108.800 0.222 0.000 3.453 146 G HA2 0.202 4.161 3.960 -0.001 0.000 0.165 146 G HA3 0.202 4.161 3.960 -0.001 0.000 0.165 146 G C -0.724 174.406 174.900 0.383 0.000 1.220 146 G CA -0.485 44.762 45.100 0.244 0.000 1.305 146 G HN 0.088 nan 8.290 nan 0.000 0.695 147 E N 0.012 120.409 120.200 0.328 0.000 2.319 147 E HA 0.577 4.926 4.350 -0.001 0.000 0.268 147 E C -1.004 175.909 176.600 0.522 0.000 1.050 147 E CA -0.191 56.435 56.400 0.376 0.000 0.878 147 E CB 1.564 31.504 29.700 0.400 0.000 1.066 147 E HN 0.540 nan 8.360 nan 0.000 0.406 148 F N -1.546 118.598 119.950 0.322 0.000 2.793 148 F HA 0.362 4.888 4.527 -0.002 0.000 0.316 148 F C -2.188 173.655 175.800 0.072 0.000 1.147 148 F CA -1.298 56.726 58.000 0.040 0.000 0.930 148 F CB 0.910 39.939 39.000 0.048 0.000 1.277 148 F HN 0.536 nan 8.300 nan 0.000 0.443 149 W N 5.997 127.028 121.300 -0.448 0.000 2.600 149 W HA 0.413 5.072 4.660 -0.001 0.000 0.325 149 W C -0.428 176.046 176.519 -0.075 0.000 1.034 149 W CA -0.953 56.201 57.345 -0.318 0.000 1.226 149 W CB 2.105 31.128 29.460 -0.728 0.000 1.379 149 W HN 0.902 nan 8.180 nan 0.000 0.466 150 L N 4.921 125.991 121.223 -0.254 0.000 2.362 150 L HA 0.070 4.410 4.340 -0.001 0.000 0.219 150 L C 0.922 177.693 176.870 -0.165 0.000 1.134 150 L CA 1.856 56.652 54.840 -0.074 0.000 0.807 150 L CB -0.477 41.578 42.059 -0.006 0.000 0.927 150 L HN 0.753 nan 8.230 nan 0.000 0.447 151 G N -0.660 107.959 108.800 -0.301 0.000 2.911 151 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.686 151 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.686 151 G C 0.007 174.832 174.900 -0.125 0.000 1.136 151 G CA -0.213 44.883 45.100 -0.007 0.000 0.764 151 G HN 0.126 nan 8.290 nan 0.000 0.626 152 N N 0.591 119.186 118.700 -0.175 0.000 2.188 152 N HA -0.064 4.675 4.740 -0.001 0.000 0.184 152 N C 1.715 177.014 175.510 -0.352 0.000 1.018 152 N CA 1.417 54.126 53.050 -0.569 0.000 0.858 152 N CB -0.094 37.404 38.487 -1.648 0.000 0.989 152 N HN 0.702 nan 8.380 nan 0.000 0.426 153 D N 1.024 121.336 120.400 -0.147 0.000 2.104 153 D HA -0.109 4.530 4.640 -0.001 0.000 0.194 153 D C 1.255 177.612 176.300 0.095 0.000 0.994 153 D CA 0.894 54.969 54.000 0.126 0.000 0.830 153 D CB -0.110 40.768 40.800 0.129 0.000 0.959 153 D HN 0.249 nan 8.370 nan 0.000 0.452 154 N N 0.833 119.533 118.700 0.001 0.000 2.188 154 N HA -0.071 4.668 4.740 -0.001 0.000 0.184 154 N C 2.123 177.602 175.510 -0.052 0.000 1.018 154 N CA 0.410 53.449 53.050 -0.019 0.000 0.858 154 N CB -0.200 38.265 38.487 -0.037 0.000 0.989 154 N HN 0.303 nan 8.380 nan 0.000 0.426 155 I N 0.413 120.914 120.570 -0.115 0.000 2.315 155 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 155 I C 2.463 178.539 176.117 -0.068 0.000 1.117 155 I CA 0.891 62.079 61.300 -0.187 0.000 1.404 155 I CB -0.325 37.453 38.000 -0.370 0.000 1.071 155 I HN 0.286 nan 8.210 nan 0.000 0.419 156 H N 1.659 120.694 119.070 -0.059 0.000 2.299 156 H HA -0.135 4.420 4.556 -0.001 0.000 0.302 156 H C 2.262 177.587 175.328 -0.004 0.000 1.078 156 H CA 1.668 57.716 56.048 0.001 0.000 1.323 156 H CB 0.143 29.975 29.762 0.116 0.000 1.381 156 H HN 0.284 nan 8.280 nan 0.000 0.498 157 A N 1.449 124.207 122.820 -0.104 0.000 1.927 157 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 157 A C 2.484 179.977 177.584 -0.151 0.000 1.185 157 A CA 1.762 53.709 52.037 -0.149 0.000 0.639 157 A CB -0.863 18.131 19.000 -0.011 0.000 0.820 157 A HN 0.442 nan 8.150 nan 0.000 0.451 158 L N -0.172 120.989 121.223 -0.102 0.000 2.156 158 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 158 L C 2.511 179.343 176.870 -0.063 0.000 1.095 158 L CA 2.653 57.453 54.840 -0.067 0.000 0.770 158 L CB -0.630 41.399 42.059 -0.050 0.000 0.914 158 L HN 0.640 nan 8.230 nan 0.000 0.439 159 T N -4.665 109.833 114.554 -0.093 0.000 3.111 159 T HA 0.214 4.564 4.350 -0.001 0.000 0.236 159 T C 1.935 176.573 174.700 -0.104 0.000 0.984 159 T CA 0.457 62.524 62.100 -0.056 0.000 1.195 159 T CB -0.848 68.002 68.868 -0.030 0.000 0.929 159 T HN 0.128 nan 8.240 nan 0.000 0.431 160 A N 1.877 124.581 122.820 -0.193 0.000 1.944 160 A HA -0.219 4.100 4.320 -0.001 0.000 0.222 160 A C 1.836 179.348 177.584 -0.121 0.000 1.237 160 A CA 1.662 53.586 52.037 -0.189 0.000 0.668 160 A CB -1.093 17.672 19.000 -0.391 0.000 0.830 160 A HN 0.628 nan 8.150 nan 0.000 0.471 161 Q N -0.025 119.700 119.800 -0.126 0.000 3.027 161 Q HA 0.424 4.763 4.340 -0.001 0.000 0.260 161 Q C 0.209 176.180 176.000 -0.050 0.000 1.379 161 Q CA 0.433 56.191 55.803 -0.075 0.000 1.038 161 Q CB -0.505 28.190 28.738 -0.071 0.000 1.578 161 Q HN 0.818 nan 8.270 nan 0.000 0.571 162 G N 0.144 108.921 108.800 -0.039 0.000 2.347 162 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.341 162 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.341 162 G C -0.935 173.955 174.900 -0.017 0.000 1.287 162 G CA -1.002 44.083 45.100 -0.026 0.000 0.984 162 G HN 0.162 nan 8.290 nan 0.000 0.526 163 T N 1.554 116.103 114.554 -0.007 0.000 2.893 163 T HA 0.662 5.012 4.350 -0.001 0.000 0.324 163 T C 0.087 174.802 174.700 0.024 0.000 1.082 163 T CA -0.023 62.084 62.100 0.012 0.000 0.983 163 T CB 1.001 69.879 68.868 0.016 0.000 1.005 163 T HN 0.678 nan 8.240 nan 0.000 0.475 164 S N 2.688 118.421 115.700 0.055 0.000 2.578 164 S HA 0.361 4.831 4.470 -0.001 0.000 0.283 164 S C 0.080 174.777 174.600 0.162 0.000 1.195 164 S CA -0.846 57.405 58.200 0.084 0.000 1.050 164 S CB 1.220 64.484 63.200 0.107 0.000 1.012 164 S HN 0.775 nan 8.310 nan 0.000 0.511 165 E N 3.502 123.802 120.200 0.166 0.000 2.376 165 E HA 0.212 4.561 4.350 -0.001 0.000 0.236 165 E C -0.603 176.230 176.600 0.388 0.000 0.962 165 E CA -0.672 55.872 56.400 0.241 0.000 0.768 165 E CB 0.412 30.206 29.700 0.156 0.000 1.236 165 E HN 0.477 nan 8.360 nan 0.000 0.431 166 L N 3.895 125.324 121.223 0.344 0.000 2.536 166 L HA 0.056 4.395 4.340 -0.001 0.000 0.294 166 L C -0.270 176.766 176.870 0.277 0.000 1.257 166 L CA 1.208 56.182 54.840 0.223 0.000 0.850 166 L CB 0.333 42.389 42.059 -0.004 0.000 1.105 166 L HN 0.746 nan 8.230 nan 0.000 0.517 167 R N 1.387 121.936 120.500 0.082 0.000 2.647 167 R HA 0.412 4.751 4.340 -0.001 0.000 0.260 167 R C -1.793 174.383 176.300 -0.205 0.000 1.154 167 R CA -0.311 55.732 56.100 -0.095 0.000 1.029 167 R CB 1.034 31.019 30.300 -0.525 0.000 1.262 167 R HN 0.696 nan 8.270 nan 0.000 0.437 168 T N 3.437 117.909 114.554 -0.138 0.000 2.779 168 T HA 0.404 4.754 4.350 -0.001 0.000 0.280 168 T C -1.300 173.224 174.700 -0.292 0.000 0.987 168 T CA -0.630 61.331 62.100 -0.230 0.000 0.966 168 T CB 1.049 69.766 68.868 -0.252 0.000 0.933 168 T HN 0.449 nan 8.240 nan 0.000 0.442 169 D N 3.704 123.928 120.400 -0.294 0.000 2.425 169 D HA 0.396 5.035 4.640 -0.001 0.000 0.240 169 D C -0.527 175.587 176.300 -0.310 0.000 1.080 169 D CA -0.334 53.529 54.000 -0.229 0.000 0.836 169 D CB 2.068 42.829 40.800 -0.066 0.000 1.125 169 D HN 0.324 nan 8.370 nan 0.000 0.525 170 L N 1.472 122.417 121.223 -0.462 0.000 2.322 170 L HA 0.560 4.900 4.340 -0.001 0.000 0.281 170 L C -0.369 176.348 176.870 -0.254 0.000 1.014 170 L CA -1.074 53.404 54.840 -0.603 0.000 0.815 170 L CB 2.120 43.433 42.059 -1.243 0.000 1.247 170 L HN -0.016 nan 8.230 nan 0.000 0.421 171 V N 0.943 120.839 119.914 -0.029 0.000 2.487 171 V HA 0.309 4.428 4.120 -0.001 0.000 0.298 171 V C -0.488 175.805 176.094 0.333 0.000 1.028 171 V CA -0.823 61.566 62.300 0.150 0.000 0.860 171 V CB 1.809 33.673 31.823 0.069 0.000 0.991 171 V HN 0.835 nan 8.190 nan 0.000 0.427 172 D N 2.556 123.150 120.400 0.325 0.000 2.451 172 D HA 0.254 4.893 4.640 -0.001 0.000 0.259 172 D C 0.600 176.997 176.300 0.161 0.000 1.201 172 D CA -0.453 53.727 54.000 0.300 0.000 1.028 172 D CB 0.693 41.593 40.800 0.167 0.000 1.095 172 D HN 0.242 nan 8.370 nan 0.000 0.539 173 F N -0.995 119.108 119.950 0.255 0.000 2.456 173 F HA 0.112 4.638 4.527 -0.001 0.000 0.298 173 F C 1.864 177.735 175.800 0.118 0.000 1.104 173 F CA 0.482 58.576 58.000 0.155 0.000 1.435 173 F CB -0.164 38.906 39.000 0.116 0.000 1.078 173 F HN 0.353 nan 8.300 nan 0.000 0.546 174 E N 0.235 120.591 120.200 0.260 0.000 2.321 174 E HA -0.055 4.294 4.350 -0.001 0.000 0.189 174 E C -0.336 176.324 176.600 0.100 0.000 1.125 174 E CA 0.096 56.582 56.400 0.144 0.000 1.005 174 E CB -0.415 29.341 29.700 0.094 0.000 1.140 174 E HN 0.135 nan 8.360 nan 0.000 0.457 175 D N 0.620 121.079 120.400 0.098 0.000 2.882 175 D HA -0.227 4.412 4.640 -0.001 0.000 0.229 175 D C -0.681 175.671 176.300 0.087 0.000 1.167 175 D CA 0.716 54.760 54.000 0.074 0.000 0.759 175 D CB -1.405 39.428 40.800 0.055 0.000 1.088 175 D HN 0.402 nan 8.370 nan 0.000 0.425 176 N N 0.311 119.067 118.700 0.093 0.000 2.497 176 N HA 0.169 4.908 4.740 -0.001 0.000 0.271 176 N C -0.106 175.494 175.510 0.150 0.000 1.142 176 N CA -0.038 53.072 53.050 0.099 0.000 0.965 176 N CB 0.793 39.310 38.487 0.050 0.000 1.077 176 N HN 0.205 nan 8.380 nan 0.000 0.462 177 Y N 1.665 121.981 120.300 0.026 0.000 2.387 177 Y HA 0.286 4.835 4.550 -0.002 0.000 0.336 177 Y C -0.498 175.423 175.900 0.035 0.000 1.067 177 Y CA -0.346 57.763 58.100 0.015 0.000 1.114 177 Y CB 1.074 39.525 38.460 -0.014 0.000 1.208 177 Y HN 0.453 nan 8.280 nan 0.000 0.458 178 Q N 5.122 124.419 119.800 -0.838 0.000 2.511 178 Q HA 0.560 4.900 4.340 -0.001 0.000 0.289 178 Q C -1.857 173.621 176.000 -0.870 0.000 1.021 178 Q CA -1.027 54.345 55.803 -0.717 0.000 0.785 178 Q CB 3.287 31.816 28.738 -0.348 0.000 1.472 178 Q HN 0.731 nan 8.270 nan 0.000 0.411 179 F N -1.445 118.068 119.950 -0.729 0.000 2.713 179 F HA 0.941 5.467 4.527 -0.002 0.000 0.311 179 F C -1.948 173.634 175.800 -0.363 0.000 1.141 179 F CA -1.005 56.655 58.000 -0.566 0.000 0.939 179 F CB 1.119 39.876 39.000 -0.406 0.000 1.325 179 F HN 0.574 nan 8.300 nan 0.000 0.453 180 A N 2.094 124.685 122.820 -0.382 0.000 2.475 180 A HA 0.765 5.084 4.320 -0.001 0.000 0.301 180 A C -1.711 175.791 177.584 -0.135 0.000 1.059 180 A CA -0.909 50.942 52.037 -0.311 0.000 0.710 180 A CB 2.097 21.170 19.000 0.122 0.000 1.288 180 A HN 0.967 nan 8.150 nan 0.000 0.408 181 K N 1.079 121.244 120.400 -0.392 0.000 2.371 181 K HA 0.687 5.006 4.320 -0.001 0.000 0.251 181 K C -2.090 174.279 176.600 -0.386 0.000 0.934 181 K CA -0.448 55.742 56.287 -0.161 0.000 0.798 181 K CB 1.427 33.924 32.500 -0.005 0.000 1.204 181 K HN 0.667 nan 8.250 nan 0.000 0.427 182 Y N 1.532 121.893 120.300 0.101 0.000 2.462 182 Y HA 0.347 4.897 4.550 -0.001 0.000 0.346 182 Y C 1.081 177.067 175.900 0.143 0.000 0.976 182 Y CA -0.942 57.244 58.100 0.144 0.000 1.044 182 Y CB 1.871 40.464 38.460 0.222 0.000 1.230 182 Y HN 0.568 nan 8.280 nan 0.000 0.455 183 R N 0.969 121.619 120.500 0.250 0.000 2.148 183 R HA -0.032 4.308 4.340 -0.001 0.000 0.227 183 R C -0.255 176.154 176.300 0.182 0.000 1.103 183 R CA 1.339 57.540 56.100 0.169 0.000 0.983 183 R CB 0.110 30.483 30.300 0.121 0.000 0.874 183 R HN 0.769 nan 8.270 nan 0.000 0.451 184 S N -2.046 113.791 115.700 0.228 0.000 2.596 184 S HA 0.539 5.008 4.470 -0.001 0.000 0.270 184 S C -1.185 173.574 174.600 0.265 0.000 1.155 184 S CA -1.008 57.313 58.200 0.201 0.000 0.827 184 S CB 1.971 65.239 63.200 0.114 0.000 1.130 184 S HN 0.158 nan 8.310 nan 0.000 0.467 185 F N 0.827 120.798 119.950 0.036 0.000 2.623 185 F HA 0.745 5.271 4.527 -0.002 0.000 0.323 185 F C -1.305 174.467 175.800 -0.047 0.000 1.158 185 F CA -0.259 57.729 58.000 -0.019 0.000 1.030 185 F CB 1.383 40.397 39.000 0.024 0.000 1.280 185 F HN 0.998 nan 8.300 nan 0.000 0.474 186 K N 5.744 125.662 120.400 -0.804 0.000 2.542 186 K HA 0.706 5.026 4.320 -0.001 0.000 0.259 186 K C -2.048 174.166 176.600 -0.643 0.000 0.932 186 K CA -0.853 55.103 56.287 -0.551 0.000 0.820 186 K CB 2.378 34.739 32.500 -0.233 0.000 1.345 186 K HN 0.670 nan 8.250 nan 0.000 0.432 187 V N 0.650 120.347 119.914 -0.362 0.000 2.540 187 V HA 0.856 4.975 4.120 -0.001 0.000 0.302 187 V C 0.003 176.199 176.094 0.170 0.000 1.035 187 V CA -0.639 61.593 62.300 -0.114 0.000 0.873 187 V CB 1.128 32.962 31.823 0.019 0.000 0.992 187 V HN 0.923 nan 8.190 nan 0.000 0.428 188 A N 3.929 126.814 122.820 0.108 0.000 2.346 188 A HA 0.512 4.831 4.320 -0.001 0.000 0.255 188 A C 0.441 177.884 177.584 -0.236 0.000 1.113 188 A CA 0.343 52.411 52.037 0.052 0.000 0.798 188 A CB -0.084 18.910 19.000 -0.010 0.000 1.073 188 A HN 1.262 nan 8.150 nan 0.000 0.502 189 D N -0.832 119.183 120.400 -0.641 0.000 2.393 189 D HA 0.008 4.647 4.640 -0.001 0.000 0.246 189 D C 0.803 176.699 176.300 -0.674 0.000 1.275 189 D CA 0.152 53.664 54.000 -0.812 0.000 0.979 189 D CB 0.130 40.575 40.800 -0.592 0.000 1.101 189 D HN 0.657 nan 8.370 nan 0.000 0.505 190 E N -0.691 119.050 120.200 -0.764 0.000 2.153 190 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 190 E C 2.010 178.436 176.600 -0.290 0.000 0.988 190 E CA 1.038 56.966 56.400 -0.786 0.000 0.811 190 E CB -0.259 29.242 29.700 -0.332 0.000 0.746 190 E HN 0.548 nan 8.360 nan 0.000 0.466 191 A N 1.040 123.739 122.820 -0.201 0.000 1.917 191 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 191 A C 1.753 179.281 177.584 -0.095 0.000 1.182 191 A CA 1.750 53.722 52.037 -0.109 0.000 0.633 191 A CB -0.392 18.559 19.000 -0.081 0.000 0.819 191 A HN 0.251 nan 8.150 nan 0.000 0.448 192 E N -1.623 118.504 120.200 -0.122 0.000 2.403 192 E HA 0.196 4.545 4.350 -0.001 0.000 0.188 192 E C -0.312 176.289 176.600 0.001 0.000 1.056 192 E CA -0.197 56.170 56.400 -0.055 0.000 0.892 192 E CB 0.115 29.787 29.700 -0.046 0.000 1.049 192 E HN 0.389 nan 8.360 nan 0.000 0.465 193 K N -0.636 119.759 120.400 -0.008 0.000 3.161 193 K HA -0.237 4.082 4.320 -0.001 0.000 0.270 193 K C -0.986 175.818 176.600 0.340 0.000 1.115 193 K CA 0.318 56.731 56.287 0.211 0.000 0.789 193 K CB -2.023 30.613 32.500 0.228 0.000 1.256 193 K HN 0.377 nan 8.250 nan 0.000 0.492 194 Y N -2.093 118.345 120.300 0.229 0.000 3.875 194 Y HA -0.389 4.160 4.550 -0.001 0.000 0.216 194 Y C 0.922 176.973 175.900 0.252 0.000 1.148 194 Y CA 1.042 59.230 58.100 0.148 0.000 1.629 194 Y CB -1.968 36.502 38.460 0.016 0.000 1.506 194 Y HN 0.535 nan 8.280 nan 0.000 0.629 195 N N 0.996 119.862 118.700 0.275 0.000 2.292 195 N HA 0.002 4.741 4.740 -0.001 0.000 0.258 195 N C 0.037 175.563 175.510 0.027 0.000 1.261 195 N CA -0.037 53.140 53.050 0.211 0.000 0.845 195 N CB 0.354 38.896 38.487 0.092 0.000 1.064 195 N HN 0.329 nan 8.380 nan 0.000 0.471 196 L N 5.182 126.279 121.223 -0.210 0.000 2.361 196 L HA 0.222 4.562 4.340 -0.001 0.000 0.278 196 L C -0.834 175.788 176.870 -0.413 0.000 1.113 196 L CA -0.057 54.390 54.840 -0.655 0.000 0.849 196 L CB 0.922 42.087 42.059 -1.489 0.000 1.155 196 L HN 0.233 nan 8.230 nan 0.000 0.452 197 V N 7.231 126.901 119.914 -0.406 0.000 2.340 197 V HA 0.371 4.490 4.120 -0.001 0.000 0.277 197 V C -0.502 175.441 176.094 -0.251 0.000 1.017 197 V CA -0.484 61.662 62.300 -0.256 0.000 0.820 197 V CB 1.089 32.807 31.823 -0.175 0.000 1.028 197 V HN 0.669 nan 8.190 nan 0.000 0.436 198 L N 4.386 125.500 121.223 -0.181 0.000 2.346 198 L HA 0.947 5.286 4.340 -0.001 0.000 0.276 198 L C 0.738 177.624 176.870 0.027 0.000 1.006 198 L CA 0.365 55.145 54.840 -0.100 0.000 0.817 198 L CB 1.747 43.706 42.059 -0.168 0.000 1.272 198 L HN 0.560 nan 8.230 nan 0.000 0.421 199 G N 2.632 111.503 108.800 0.119 0.000 2.553 199 G HA2 0.537 4.496 3.960 -0.001 0.000 0.278 199 G HA3 0.537 4.496 3.960 -0.001 0.000 0.278 199 G C -0.620 174.458 174.900 0.297 0.000 1.349 199 G CA -0.193 45.014 45.100 0.179 0.000 1.037 199 G HN 1.004 nan 8.290 nan 0.000 0.508 200 A N -1.114 121.862 122.820 0.260 0.000 2.322 200 A HA 0.531 4.851 4.320 -0.001 0.000 0.269 200 A C -0.289 177.483 177.584 0.313 0.000 1.094 200 A CA -0.575 51.633 52.037 0.286 0.000 0.807 200 A CB 0.316 19.426 19.000 0.183 0.000 1.047 200 A HN 0.657 nan 8.150 nan 0.000 0.487 201 F N 2.901 122.901 119.950 0.083 0.000 2.593 201 F HA 0.159 4.687 4.527 0.001 0.000 0.393 201 F C 1.116 176.848 175.800 -0.113 0.000 1.037 201 F CA 0.331 58.208 58.000 -0.206 0.000 1.195 201 F CB 0.189 39.113 39.000 -0.126 0.000 1.034 201 F HN 0.307 nan 8.300 nan 0.000 0.552 202 V N 4.238 123.849 119.914 -0.506 0.000 2.320 202 V HA -0.019 4.100 4.120 -0.001 0.000 0.219 202 V C 0.776 176.508 176.094 -0.603 0.000 1.055 202 V CA 1.174 63.266 62.300 -0.347 0.000 1.054 202 V CB -0.478 31.230 31.823 -0.192 0.000 0.671 202 V HN 0.763 nan 8.190 nan 0.000 0.474 203 E N 0.371 120.126 120.200 -0.742 0.000 2.393 203 E HA 0.585 4.934 4.350 -0.001 0.000 0.265 203 E C -0.685 175.162 176.600 -1.254 0.000 0.941 203 E CA -0.343 55.552 56.400 -0.842 0.000 0.801 203 E CB 2.318 31.870 29.700 -0.247 0.000 1.313 203 E HN 0.583 nan 8.360 nan 0.000 0.435 204 G N 0.153 108.469 108.800 -0.806 0.000 2.174 204 G HA2 0.159 4.118 3.960 -0.001 0.000 0.312 204 G HA3 0.159 4.118 3.960 -0.001 0.000 0.312 204 G C 0.054 174.723 174.900 -0.385 0.000 1.663 204 G CA 0.027 44.562 45.100 -0.943 0.000 0.920 204 G HN 0.537 nan 8.290 nan 0.000 0.664 205 S N 0.663 115.976 115.700 -0.644 0.000 2.515 205 S HA 0.176 4.645 4.470 -0.001 0.000 0.231 205 S C 2.264 176.746 174.600 -0.197 0.000 0.987 205 S CA 1.579 59.631 58.200 -0.246 0.000 0.936 205 S CB 0.286 63.415 63.200 -0.118 0.000 0.766 205 S HN 1.650 nan 8.310 nan 0.000 0.528 206 A N 1.130 123.768 122.820 -0.304 0.000 2.119 206 A HA 0.542 4.861 4.320 -0.001 0.000 0.216 206 A C 1.502 179.119 177.584 0.055 0.000 1.152 206 A CA 0.629 52.524 52.037 -0.237 0.000 0.708 206 A CB -1.203 17.409 19.000 -0.647 0.000 0.805 206 A HN 1.592 nan 8.150 nan 0.000 0.460 207 G N -0.798 108.043 108.800 0.069 0.000 2.725 207 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.220 207 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.220 207 G C -0.766 174.181 174.900 0.077 0.000 1.357 207 G CA -0.005 45.106 45.100 0.019 0.000 0.866 207 G HN 0.427 nan 8.290 nan 0.000 0.548 208 D N -0.007 120.257 120.400 -0.226 0.000 2.479 208 D HA 0.575 5.215 4.640 -0.001 0.000 0.247 208 D C 0.469 176.733 176.300 -0.060 0.000 1.119 208 D CA -0.075 53.845 54.000 -0.134 0.000 0.922 208 D CB 0.340 40.797 40.800 -0.572 0.000 1.014 208 D HN 0.315 nan 8.370 nan 0.000 0.510 209 S N 3.159 118.679 115.700 -0.299 0.000 2.481 209 S HA 0.215 4.685 4.470 -0.001 0.000 0.243 209 S C 0.745 175.015 174.600 -0.550 0.000 1.152 209 S CA -0.305 57.419 58.200 -0.792 0.000 1.168 209 S CB 0.222 62.430 63.200 -1.652 0.000 0.835 209 S HN 0.541 nan 8.310 nan 0.000 0.474 210 L N -0.622 120.605 121.223 0.007 0.000 3.122 210 L HA 0.220 4.559 4.340 -0.001 0.000 0.296 210 L C 1.897 178.885 176.870 0.196 0.000 1.040 210 L CA 0.727 55.672 54.840 0.175 0.000 1.164 210 L CB -0.357 41.783 42.059 0.135 0.000 1.990 210 L HN 0.170 nan 8.230 nan 0.000 0.579 211 T N 0.222 114.927 114.554 0.252 0.000 2.721 211 T HA -0.263 4.086 4.350 -0.001 0.000 0.268 211 T C 1.544 176.341 174.700 0.162 0.000 1.038 211 T CA 2.388 64.611 62.100 0.205 0.000 1.145 211 T CB -0.502 68.517 68.868 0.252 0.000 0.858 211 T HN 0.379 nan 8.240 nan 0.000 0.459 212 F N 1.212 121.193 119.950 0.051 0.000 2.346 212 F HA -0.193 4.333 4.527 -0.002 0.000 0.301 212 F C 1.964 177.719 175.800 -0.075 0.000 1.070 212 F CA 1.353 59.341 58.000 -0.021 0.000 1.407 212 F CB -0.180 38.784 39.000 -0.060 0.000 1.072 212 F HN 0.361 nan 8.300 nan 0.000 0.543 213 H N -0.724 118.342 119.070 -0.007 0.000 2.652 213 H HA 0.153 4.708 4.556 -0.001 0.000 0.274 213 H C 0.319 175.555 175.328 -0.154 0.000 1.021 213 H CA -0.247 55.771 56.048 -0.050 0.000 1.187 213 H CB -0.357 29.502 29.762 0.162 0.000 1.505 213 H HN 0.311 nan 8.280 nan 0.000 0.530 214 N N 1.647 120.302 118.700 -0.075 0.000 2.395 214 N HA -0.153 4.586 4.740 -0.001 0.000 0.246 214 N C 0.045 175.487 175.510 -0.113 0.000 1.246 214 N CA 0.262 53.233 53.050 -0.131 0.000 0.879 214 N CB 0.349 38.785 38.487 -0.084 0.000 1.098 214 N HN 0.142 nan 8.380 nan 0.000 0.444 215 N N 0.680 119.309 118.700 -0.118 0.000 2.756 215 N HA -0.210 4.530 4.740 -0.001 0.000 0.248 215 N C -1.903 173.600 175.510 -0.011 0.000 1.062 215 N CA 0.698 53.711 53.050 -0.062 0.000 0.696 215 N CB -0.589 37.867 38.487 -0.051 0.000 0.946 215 N HN 0.536 nan 8.380 nan 0.000 0.548 216 Q N -0.240 119.578 119.800 0.032 0.000 2.305 216 Q HA 0.555 4.894 4.340 -0.001 0.000 0.271 216 Q C -0.809 175.383 176.000 0.320 0.000 1.046 216 Q CA -0.478 55.420 55.803 0.158 0.000 0.798 216 Q CB 1.602 30.463 28.738 0.206 0.000 1.286 216 Q HN 0.229 nan 8.270 nan 0.000 0.435 217 S N 2.437 118.318 115.700 0.302 0.000 2.572 217 S HA 0.267 4.736 4.470 -0.001 0.000 0.279 217 S C -0.225 174.673 174.600 0.497 0.000 1.341 217 S CA -0.263 58.174 58.200 0.395 0.000 1.043 217 S CB 0.079 63.442 63.200 0.272 0.000 0.887 217 S HN 0.516 nan 8.310 nan 0.000 0.516 218 F N 2.278 122.461 119.950 0.389 0.000 2.529 218 F HA 0.151 4.677 4.527 -0.001 0.000 0.365 218 F C 0.767 176.784 175.800 0.361 0.000 1.102 218 F CA 0.456 58.551 58.000 0.158 0.000 1.271 218 F CB 0.428 39.458 39.000 0.049 0.000 1.120 218 F HN 0.329 nan 8.300 nan 0.000 0.579 219 S N 3.259 118.859 115.700 -0.166 0.000 2.596 219 S HA 0.357 4.826 4.470 -0.001 0.000 0.318 219 S C -0.285 174.291 174.600 -0.040 0.000 1.097 219 S CA -0.743 57.505 58.200 0.080 0.000 1.080 219 S CB 0.981 64.304 63.200 0.205 0.000 0.991 219 S HN 0.785 nan 8.310 nan 0.000 0.471 220 T N 0.208 114.890 114.554 0.213 0.000 2.934 220 T HA 0.363 4.712 4.350 -0.001 0.000 0.283 220 T C 1.387 176.147 174.700 0.100 0.000 1.005 220 T CA -0.848 61.337 62.100 0.141 0.000 1.041 220 T CB 0.919 69.987 68.868 0.333 0.000 1.042 220 T HN 0.619 nan 8.240 nan 0.000 0.505 221 K N 0.789 121.194 120.400 0.008 0.000 2.173 221 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 221 K C 1.001 177.605 176.600 0.008 0.000 1.046 221 K CA 2.403 58.680 56.287 -0.017 0.000 0.929 221 K CB -0.590 31.768 32.500 -0.237 0.000 0.720 221 K HN 0.803 nan 8.250 nan 0.000 0.453 222 D N -0.604 119.812 120.400 0.027 0.000 2.360 222 D HA -0.027 4.612 4.640 -0.001 0.000 0.210 222 D C 0.031 176.352 176.300 0.036 0.000 1.047 222 D CA -0.035 53.985 54.000 0.035 0.000 0.854 222 D CB 0.327 41.154 40.800 0.045 0.000 0.936 222 D HN 0.105 nan 8.370 nan 0.000 0.514 223 Q N 0.850 120.689 119.800 0.066 0.000 2.397 223 Q HA 0.184 4.523 4.340 -0.001 0.000 0.260 223 Q C -1.564 174.451 176.000 0.025 0.000 1.002 223 Q CA -0.437 55.353 55.803 -0.022 0.000 0.716 223 Q CB 1.892 30.544 28.738 -0.144 0.000 1.258 223 Q HN 0.210 nan 8.270 nan 0.000 0.477 224 D N 2.458 122.859 120.400 0.001 0.000 2.373 224 D HA 0.189 4.828 4.640 -0.001 0.000 0.227 224 D C -0.159 176.158 176.300 0.029 0.000 1.091 224 D CA -0.218 53.805 54.000 0.037 0.000 0.840 224 D CB 0.672 41.490 40.800 0.030 0.000 1.060 224 D HN 0.283 nan 8.370 nan 0.000 0.502 225 N N 2.862 121.606 118.700 0.073 0.000 2.197 225 N HA 0.065 4.804 4.740 -0.001 0.000 0.228 225 N C -0.420 175.160 175.510 0.117 0.000 1.212 225 N CA -0.303 52.792 53.050 0.075 0.000 0.883 225 N CB 0.590 39.130 38.487 0.088 0.000 1.107 225 N HN 0.547 nan 8.380 nan 0.000 0.519 226 D N -0.315 120.168 120.400 0.139 0.000 2.414 226 D HA 0.129 4.768 4.640 -0.001 0.000 0.251 226 D C 1.178 177.547 176.300 0.115 0.000 1.252 226 D CA -0.387 53.715 54.000 0.169 0.000 0.999 226 D CB 0.894 41.833 40.800 0.231 0.000 1.093 226 D HN -0.076 nan 8.370 nan 0.000 0.515 227 L N -1.392 119.901 121.223 0.117 0.000 2.664 227 L HA 0.184 4.524 4.340 -0.001 0.000 0.233 227 L C 0.979 177.893 176.870 0.073 0.000 1.113 227 L CA -0.310 54.578 54.840 0.079 0.000 0.896 227 L CB -0.599 41.499 42.059 0.064 0.000 1.163 227 L HN 0.487 nan 8.230 nan 0.000 0.497 228 N N 1.590 120.343 118.700 0.087 0.000 2.420 228 N HA -0.018 4.721 4.740 -0.001 0.000 0.262 228 N C 1.089 176.628 175.510 0.050 0.000 1.144 228 N CA 0.154 53.246 53.050 0.070 0.000 0.952 228 N CB 1.243 39.780 38.487 0.083 0.000 1.081 228 N HN 0.089 nan 8.380 nan 0.000 0.480 229 T N 0.581 115.156 114.554 0.035 0.000 3.163 229 T HA 0.064 4.414 4.350 -0.001 0.000 0.260 229 T C 1.145 175.854 174.700 0.014 0.000 1.156 229 T CA -0.128 61.986 62.100 0.024 0.000 1.072 229 T CB -0.025 68.853 68.868 0.017 0.000 0.937 229 T HN 0.437 nan 8.240 nan 0.000 0.528 230 G N 1.015 109.823 108.800 0.013 0.000 2.553 230 G HA2 0.334 4.293 3.960 -0.001 0.000 0.278 230 G HA3 0.334 4.293 3.960 -0.001 0.000 0.278 230 G C -0.543 174.357 174.900 -0.001 0.000 1.349 230 G CA -1.038 44.061 45.100 -0.002 0.000 1.037 230 G HN 0.464 nan 8.290 nan 0.000 0.508 231 N N -1.259 117.429 118.700 -0.021 0.000 2.609 231 N HA 0.224 4.964 4.740 -0.001 0.000 0.234 231 N C 1.123 176.596 175.510 -0.062 0.000 1.001 231 N CA -0.635 52.402 53.050 -0.021 0.000 0.926 231 N CB 0.529 39.011 38.487 -0.009 0.000 1.130 231 N HN 0.328 nan 8.380 nan 0.000 0.510 232 c N 2.125 120.685 118.600 -0.067 0.000 2.413 232 c HA -0.176 4.393 4.570 -0.001 0.000 0.278 232 c C 2.725 176.641 174.090 -0.291 0.000 1.224 232 c CA 1.322 57.548 56.329 -0.171 0.000 1.732 232 c CB -1.309 41.005 42.510 -0.327 0.000 2.050 232 c HN 0.908 nan 8.230 nan 0.000 0.463 233 A N -0.199 122.475 122.820 -0.245 0.000 1.948 233 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 233 A C 2.268 179.936 177.584 0.139 0.000 1.177 233 A CA 2.324 54.364 52.037 0.006 0.000 0.636 233 A CB -0.679 18.424 19.000 0.171 0.000 0.815 233 A HN 0.422 nan 8.150 nan 0.000 0.449 234 V N -0.728 119.226 119.914 0.067 0.000 2.488 234 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 234 V C 2.564 178.602 176.094 -0.094 0.000 1.046 234 V CA 2.041 64.397 62.300 0.092 0.000 1.053 234 V CB -0.528 31.331 31.823 0.060 0.000 0.679 234 V HN 0.586 nan 8.190 nan 0.000 0.458 235 M N -0.948 118.495 119.600 -0.263 0.000 2.117 235 M HA -0.096 4.383 4.480 -0.001 0.000 0.262 235 M C 1.597 177.489 176.300 -0.680 0.000 1.065 235 M CA 2.182 57.136 55.300 -0.576 0.000 1.114 235 M CB -0.214 31.825 32.600 -0.935 0.000 1.361 235 M HN 0.336 nan 8.290 nan 0.000 0.408 236 F N -0.634 119.275 119.950 -0.069 0.000 2.704 236 F HA 0.229 4.755 4.527 -0.001 0.000 0.304 236 F C 0.052 175.829 175.800 -0.038 0.000 1.094 236 F CA -0.498 57.477 58.000 -0.043 0.000 1.275 236 F CB -0.219 38.796 39.000 0.025 0.000 1.073 236 F HN 0.047 nan 8.300 nan 0.000 0.586 237 Q N 0.753 120.614 119.800 0.102 0.000 2.420 237 Q HA 0.081 4.420 4.340 -0.001 0.000 0.359 237 Q C 0.060 176.242 176.000 0.303 0.000 1.403 237 Q CA 0.729 56.556 55.803 0.039 0.000 0.982 237 Q CB -1.661 26.788 28.738 -0.482 0.000 1.137 237 Q HN 0.610 nan 8.270 nan 0.000 0.317 238 G N -0.788 108.306 108.800 0.490 0.000 2.316 238 G HA2 0.651 4.611 3.960 -0.001 0.000 0.296 238 G HA3 0.651 4.611 3.960 -0.001 0.000 0.296 238 G C -1.812 173.231 174.900 0.238 0.000 1.399 238 G CA -0.303 45.013 45.100 0.360 0.000 0.833 238 G HN 0.812 nan 8.290 nan 0.000 0.565 239 A N -0.309 122.470 122.820 -0.068 0.000 2.355 239 A HA 0.968 5.287 4.320 -0.001 0.000 0.324 239 A C -0.887 176.232 177.584 -0.775 0.000 1.117 239 A CA -0.560 51.144 52.037 -0.556 0.000 0.785 239 A CB 1.445 19.808 19.000 -1.061 0.000 1.254 239 A HN 1.494 nan 8.150 nan 0.000 0.453 240 W N 1.242 121.438 121.300 -1.841 0.000 3.002 240 W HA 0.218 4.877 4.660 -0.001 0.000 0.346 240 W C -1.382 174.275 176.519 -1.437 0.000 1.158 240 W CA -0.834 55.476 57.345 -1.724 0.000 1.150 240 W CB 0.638 29.162 29.460 -1.560 0.000 1.446 240 W HN 0.785 nan 8.180 nan 0.000 0.564 241 W N 4.132 125.140 121.300 -0.487 0.000 1.371 241 W HA 0.155 4.815 4.660 -0.000 0.000 0.482 241 W C -0.647 175.997 176.519 0.208 0.000 0.640 241 W CA -0.259 57.040 57.345 -0.075 0.000 2.164 241 W CB -1.200 28.259 29.460 -0.002 0.000 1.613 241 W HN 0.029 nan 8.180 nan 0.000 0.212 242 Y N 1.747 122.282 120.300 0.392 0.000 2.397 242 Y HA 0.015 4.565 4.550 -0.001 0.000 0.335 242 Y C 1.376 177.459 175.900 0.305 0.000 1.213 242 Y CA 0.532 58.901 58.100 0.449 0.000 1.391 242 Y CB 1.127 39.769 38.460 0.303 0.000 1.293 242 Y HN 0.129 nan 8.280 nan 0.000 0.557 243 K N 0.808 121.469 120.400 0.436 0.000 2.494 243 K HA 0.161 4.480 4.320 -0.001 0.000 0.244 243 K C -0.078 176.636 176.600 0.191 0.000 1.137 243 K CA 0.105 56.499 56.287 0.178 0.000 0.872 243 K CB 0.363 32.796 32.500 -0.112 0.000 1.456 243 K HN 0.415 nan 8.250 nan 0.000 0.435 244 N N -0.143 118.693 118.700 0.228 0.000 2.658 244 N HA 0.149 4.888 4.740 -0.001 0.000 0.238 244 N C -0.811 174.812 175.510 0.189 0.000 1.495 244 N CA -0.090 53.076 53.050 0.193 0.000 0.883 244 N CB -0.047 38.521 38.487 0.134 0.000 1.463 244 N HN 0.184 nan 8.380 nan 0.000 0.531 245 c N -0.733 117.967 118.600 0.166 0.000 2.503 245 c HA 0.359 4.929 4.570 -0.001 0.000 0.344 245 c C 0.469 174.837 174.090 0.463 0.000 1.610 245 c CA 0.006 56.487 56.329 0.255 0.000 2.351 245 c CB -0.333 42.280 42.510 0.172 0.000 2.044 245 c HN 0.683 nan 8.230 nan 0.000 0.680 246 H N -0.512 118.699 119.070 0.236 0.000 2.980 246 H HA 0.386 4.941 4.556 -0.001 0.000 0.367 246 H C -0.362 175.063 175.328 0.161 0.000 1.206 246 H CA 0.251 56.538 56.048 0.398 0.000 1.126 246 H CB 1.347 31.336 29.762 0.377 0.000 1.838 246 H HN 0.209 nan 8.280 nan 0.000 0.552 247 T N -0.787 114.014 114.554 0.413 0.000 2.971 247 T HA 0.184 4.533 4.350 -0.001 0.000 0.252 247 T C 0.351 175.049 174.700 -0.004 0.000 1.022 247 T CA 0.315 62.439 62.100 0.040 0.000 0.980 247 T CB -0.121 68.549 68.868 -0.331 0.000 1.044 247 T HN 0.631 nan 8.240 nan 0.000 0.501 248 S N 0.950 116.684 115.700 0.058 0.000 2.541 248 S HA 0.709 5.178 4.470 -0.001 0.000 0.280 248 S C -1.043 172.955 174.600 -1.002 0.000 1.112 248 S CA -0.833 57.160 58.200 -0.345 0.000 0.925 248 S CB 1.906 64.922 63.200 -0.306 0.000 1.067 248 S HN 0.063 nan 8.310 nan 0.000 0.479 249 N N 1.446 119.499 118.700 -1.078 0.000 2.636 249 N HA 0.267 5.006 4.740 -0.001 0.000 0.287 249 N C -0.135 174.806 175.510 -0.949 0.000 1.817 249 N CA -0.297 51.909 53.050 -1.407 0.000 0.842 249 N CB 0.104 37.929 38.487 -1.104 0.000 1.353 249 N HN 0.489 nan 8.380 nan 0.000 0.500 250 L N 0.109 120.669 121.223 -1.105 0.000 2.456 250 L HA 0.146 4.486 4.340 -0.001 0.000 0.224 250 L C 0.851 177.668 176.870 -0.087 0.000 1.148 250 L CA 0.993 55.688 54.840 -0.242 0.000 0.825 250 L CB -0.524 41.681 42.059 0.243 0.000 0.937 250 L HN 0.303 nan 8.230 nan 0.000 0.450 251 N N -0.614 118.027 118.700 -0.098 0.000 2.251 251 N HA 0.142 4.881 4.740 -0.001 0.000 0.217 251 N C 0.882 176.451 175.510 0.098 0.000 1.124 251 N CA 0.275 53.391 53.050 0.110 0.000 0.843 251 N CB 0.396 39.096 38.487 0.355 0.000 1.024 251 N HN 0.196 nan 8.380 nan 0.000 0.501 252 G N -0.078 108.695 108.800 -0.046 0.000 2.553 252 G HA2 0.185 4.144 3.960 -0.001 0.000 0.278 252 G HA3 0.185 4.144 3.960 -0.001 0.000 0.278 252 G C 0.262 175.191 174.900 0.049 0.000 1.349 252 G CA -0.513 44.592 45.100 0.009 0.000 1.037 252 G HN 0.066 nan 8.290 nan 0.000 0.508 253 R N -0.871 119.641 120.500 0.020 0.000 2.491 253 R HA 0.002 4.342 4.340 -0.001 0.000 0.283 253 R C -0.867 175.462 176.300 0.048 0.000 1.072 253 R CA -0.245 55.881 56.100 0.044 0.000 1.048 253 R CB 0.635 30.907 30.300 -0.047 0.000 0.983 253 R HN 0.523 nan 8.270 nan 0.000 0.450 254 Y N 4.028 124.337 120.300 0.014 0.000 2.530 254 Y HA 0.009 4.558 4.550 -0.001 0.000 0.340 254 Y C 0.999 176.912 175.900 0.021 0.000 1.247 254 Y CA 0.255 58.375 58.100 0.033 0.000 1.727 254 Y CB -0.278 38.225 38.460 0.072 0.000 1.613 254 Y HN 0.524 nan 8.280 nan 0.000 0.464 255 L N 3.782 124.906 121.223 -0.164 0.000 2.558 255 L HA 0.105 4.445 4.340 -0.001 0.000 0.225 255 L C 0.605 177.361 176.870 -0.190 0.000 1.128 255 L CA 0.163 54.916 54.840 -0.146 0.000 0.868 255 L CB -0.192 41.724 42.059 -0.238 0.000 1.006 255 L HN 0.506 nan 8.230 nan 0.000 0.454 256 R N 0.572 120.883 120.500 -0.315 0.000 3.125 256 R HA -0.144 4.196 4.340 -0.001 0.000 0.258 256 R C 0.611 176.362 176.300 -0.915 0.000 0.968 256 R CA 0.230 56.024 56.100 -0.510 0.000 0.656 256 R CB -2.232 27.880 30.300 -0.314 0.000 1.251 256 R HN 0.603 nan 8.270 nan 0.000 0.428 257 G N -0.643 107.643 108.800 -0.858 0.000 2.503 257 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.235 257 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.235 257 G C -0.229 174.150 174.900 -0.868 0.000 1.179 257 G CA -0.168 44.228 45.100 -1.173 0.000 0.944 257 G HN 0.309 nan 8.290 nan 0.000 0.580 258 T N 2.060 116.368 114.554 -0.410 0.000 2.834 258 T HA 0.551 4.900 4.350 -0.001 0.000 0.298 258 T C 0.122 174.739 174.700 -0.139 0.000 0.966 258 T CA 1.215 63.215 62.100 -0.166 0.000 1.141 258 T CB 0.490 69.351 68.868 -0.012 0.000 0.905 258 T HN 1.077 nan 8.240 nan 0.000 0.535 259 H N -0.570 118.456 119.070 -0.073 0.000 2.717 259 H HA 0.664 5.219 4.556 -0.001 0.000 0.366 259 H C 1.032 176.369 175.328 0.015 0.000 1.132 259 H CA -1.045 54.974 56.048 -0.048 0.000 1.180 259 H CB 1.033 30.757 29.762 -0.063 0.000 1.678 259 H HN 0.471 nan 8.280 nan 0.000 0.537 260 G N 1.316 110.203 108.800 0.144 0.000 2.394 260 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.215 260 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.215 260 G C 0.392 175.416 174.900 0.206 0.000 1.165 260 G CA 0.401 45.573 45.100 0.120 0.000 0.784 260 G HN 0.894 nan 8.290 nan 0.000 0.535 261 S N -0.281 115.565 115.700 0.244 0.000 2.559 261 S HA 0.220 4.689 4.470 -0.001 0.000 0.282 261 S C -0.343 174.502 174.600 0.409 0.000 1.336 261 S CA -0.646 57.700 58.200 0.243 0.000 1.037 261 S CB 0.704 63.968 63.200 0.106 0.000 0.853 261 S HN 0.177 nan 8.310 nan 0.000 0.523 262 F N 2.781 122.837 119.950 0.178 0.000 2.404 262 F HA 0.505 5.032 4.527 -0.001 0.000 0.358 262 F C 1.032 177.049 175.800 0.361 0.000 1.120 262 F CA -0.491 57.638 58.000 0.214 0.000 1.144 262 F CB -0.131 38.939 39.000 0.117 0.000 1.133 262 F HN 1.164 nan 8.300 nan 0.000 0.495 263 A N 4.364 127.088 122.820 -0.160 0.000 2.799 263 A HA -0.331 3.988 4.320 -0.001 0.000 0.287 263 A C 0.808 178.529 177.584 0.228 0.000 1.484 263 A CA 1.378 53.318 52.037 -0.161 0.000 0.813 263 A CB -2.585 15.668 19.000 -1.246 0.000 1.009 263 A HN 0.949 nan 8.150 nan 0.000 0.545 264 N N -0.441 118.376 118.700 0.195 0.000 2.235 264 N HA 0.362 5.102 4.740 -0.001 0.000 0.231 264 N C 0.524 175.966 175.510 -0.113 0.000 1.177 264 N CA 0.777 53.898 53.050 0.118 0.000 0.874 264 N CB -0.244 38.299 38.487 0.093 0.000 1.097 264 N HN 0.756 nan 8.380 nan 0.000 0.518 265 G N 0.228 108.921 108.800 -0.179 0.000 2.642 265 G HA2 0.534 4.493 3.960 -0.001 0.000 0.291 265 G HA3 0.534 4.493 3.960 -0.001 0.000 0.291 265 G C -0.273 174.594 174.900 -0.055 0.000 1.345 265 G CA -0.927 44.055 45.100 -0.197 0.000 1.043 265 G HN 0.201 nan 8.290 nan 0.000 0.528 266 I N 2.146 122.705 120.570 -0.019 0.000 2.455 266 I HA 0.063 4.232 4.170 -0.001 0.000 0.303 266 I C -0.451 175.784 176.117 0.196 0.000 1.180 266 I CA -0.150 61.172 61.300 0.035 0.000 1.469 266 I CB -0.685 37.346 38.000 0.052 0.000 1.480 266 I HN 0.101 nan 8.210 nan 0.000 0.669 267 N N 5.676 124.436 118.700 0.101 0.000 2.361 267 N HA 0.370 5.109 4.740 -0.001 0.000 0.302 267 N C -1.346 174.303 175.510 0.232 0.000 1.074 267 N CA -0.500 52.668 53.050 0.197 0.000 0.850 267 N CB 2.492 41.060 38.487 0.135 0.000 1.228 267 N HN 0.491 nan 8.380 nan 0.000 0.491 268 W N 3.734 125.125 121.300 0.153 0.000 2.543 268 W HA 0.239 4.898 4.660 -0.001 0.000 0.318 268 W C 0.773 177.274 176.519 -0.030 0.000 1.002 268 W CA -0.587 56.801 57.345 0.071 0.000 1.302 268 W CB 1.192 30.716 29.460 0.106 0.000 1.299 268 W HN 0.637 nan 8.180 nan 0.000 0.424 269 K N 2.028 122.256 120.400 -0.287 0.000 2.032 269 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 269 K C 1.743 178.223 176.600 -0.201 0.000 1.048 269 K CA 2.392 58.403 56.287 -0.460 0.000 0.927 269 K CB -0.146 31.922 32.500 -0.720 0.000 0.712 269 K HN 0.432 nan 8.250 nan 0.000 0.441 270 S N -0.703 114.940 115.700 -0.094 0.000 2.515 270 S HA 0.006 4.476 4.470 -0.001 0.000 0.231 270 S C 1.645 176.356 174.600 0.184 0.000 0.987 270 S CA 0.475 58.698 58.200 0.038 0.000 0.936 270 S CB -0.063 63.155 63.200 0.030 0.000 0.766 270 S HN 0.436 nan 8.310 nan 0.000 0.528 271 G N 1.823 110.862 108.800 0.399 0.000 2.620 271 G HA2 0.176 4.136 3.960 -0.001 0.000 0.200 271 G HA3 0.176 4.136 3.960 -0.001 0.000 0.200 271 G C 0.761 175.740 174.900 0.131 0.000 1.710 271 G CA -0.287 44.995 45.100 0.302 0.000 0.919 271 G HN 0.456 nan 8.290 nan 0.000 0.455 272 K N 0.498 120.961 120.400 0.104 0.000 2.514 272 K HA 0.402 4.721 4.320 -0.001 0.000 0.207 272 K C 0.690 177.246 176.600 -0.074 0.000 1.035 272 K CA 0.339 56.548 56.287 -0.130 0.000 1.113 272 K CB 0.674 32.894 32.500 -0.467 0.000 0.846 272 K HN 0.714 nan 8.250 nan 0.000 0.491 273 G N 0.801 109.585 108.800 -0.027 0.000 2.693 273 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.226 273 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.226 273 G C -0.037 174.809 174.900 -0.091 0.000 1.354 273 G CA -0.439 44.590 45.100 -0.118 0.000 0.873 273 G HN 0.239 nan 8.290 nan 0.000 0.562 274 Y N 1.235 121.530 120.300 -0.008 0.000 2.529 274 Y HA 0.204 4.754 4.550 -0.001 0.000 0.290 274 Y C 2.344 178.210 175.900 -0.056 0.000 1.177 274 Y CA 1.070 59.130 58.100 -0.067 0.000 1.305 274 Y CB 0.329 38.692 38.460 -0.162 0.000 1.047 274 Y HN 0.421 nan 8.280 nan 0.000 0.522 275 N N -1.588 117.105 118.700 -0.012 0.000 2.240 275 N HA 0.003 4.742 4.740 -0.001 0.000 0.240 275 N C -1.272 173.866 175.510 -0.619 0.000 1.277 275 N CA 0.117 52.920 53.050 -0.411 0.000 0.873 275 N CB 0.747 39.161 38.487 -0.123 0.000 1.222 275 N HN 0.163 nan 8.380 nan 0.000 0.507 276 Y N 0.787 120.838 120.300 -0.415 0.000 2.361 276 Y HA 0.354 4.903 4.550 -0.001 0.000 0.337 276 Y C -0.741 175.094 175.900 -0.109 0.000 0.965 276 Y CA -0.669 57.260 58.100 -0.286 0.000 1.091 276 Y CB 1.683 39.975 38.460 -0.279 0.000 1.182 276 Y HN -0.239 nan 8.280 nan 0.000 0.450 277 S N 5.944 121.439 115.700 -0.343 0.000 2.498 277 S HA 0.413 4.882 4.470 -0.001 0.000 0.324 277 S C -0.998 173.483 174.600 -0.199 0.000 1.071 277 S CA -0.413 57.710 58.200 -0.128 0.000 1.113 277 S CB -0.060 63.096 63.200 -0.073 0.000 0.976 277 S HN 0.592 nan 8.310 nan 0.000 0.462 278 Y N 2.976 123.273 120.300 -0.004 0.000 2.641 278 Y HA 0.029 4.579 4.550 -0.001 0.000 0.351 278 Y C 1.796 177.547 175.900 -0.248 0.000 1.269 278 Y CA 0.520 58.621 58.100 0.003 0.000 1.485 278 Y CB 0.520 38.981 38.460 0.001 0.000 1.364 278 Y HN 0.663 nan 8.280 nan 0.000 0.651 279 K N 0.078 120.263 120.400 -0.358 0.000 2.098 279 K HA 0.136 4.456 4.320 -0.001 0.000 0.203 279 K C -0.557 175.990 176.600 -0.088 0.000 1.051 279 K CA 0.760 56.635 56.287 -0.686 0.000 0.957 279 K CB 0.243 32.084 32.500 -1.098 0.000 0.738 279 K HN 0.404 nan 8.250 nan 0.000 0.447 280 V N 0.630 120.523 119.914 -0.035 0.000 2.876 280 V HA 0.335 4.454 4.120 -0.001 0.000 0.312 280 V C -1.100 174.964 176.094 -0.050 0.000 1.085 280 V CA -0.804 61.494 62.300 -0.003 0.000 0.945 280 V CB 1.787 33.593 31.823 -0.028 0.000 1.017 280 V HN 0.321 nan 8.190 nan 0.000 0.428 281 S N 3.221 118.873 115.700 -0.080 0.000 2.546 281 S HA 0.750 5.220 4.470 -0.001 0.000 0.272 281 S C -1.377 173.115 174.600 -0.180 0.000 1.140 281 S CA -0.714 57.390 58.200 -0.160 0.000 0.920 281 S CB 2.211 65.331 63.200 -0.133 0.000 1.083 281 S HN 0.742 nan 8.310 nan 0.000 0.476 282 E N 2.450 122.513 120.200 -0.229 0.000 2.308 282 E HA 0.444 4.794 4.350 -0.001 0.000 0.275 282 E C -1.281 175.102 176.600 -0.363 0.000 0.890 282 E CA -0.616 55.607 56.400 -0.295 0.000 0.754 282 E CB 2.347 31.888 29.700 -0.264 0.000 1.207 282 E HN 0.698 nan 8.360 nan 0.000 0.426 283 M N 3.328 122.597 119.600 -0.553 0.000 2.181 283 M HA 0.394 4.873 4.480 -0.001 0.000 0.323 283 M C -0.735 175.019 176.300 -0.910 0.000 1.004 283 M CA -0.654 54.206 55.300 -0.734 0.000 0.941 283 M CB 1.500 33.525 32.600 -0.960 0.000 1.579 283 M HN 0.327 nan 8.290 nan 0.000 0.427 284 K N 1.942 122.109 120.400 -0.389 0.000 2.477 284 K HA 0.856 5.176 4.320 -0.001 0.000 0.255 284 K C -1.099 175.691 176.600 0.316 0.000 0.952 284 K CA -0.993 55.271 56.287 -0.038 0.000 0.826 284 K CB 2.444 34.899 32.500 -0.075 0.000 1.331 284 K HN 0.519 nan 8.250 nan 0.000 0.437 285 V N -1.480 118.704 119.914 0.450 0.000 2.960 285 V HA 0.769 4.888 4.120 -0.001 0.000 0.315 285 V C -0.742 175.515 176.094 0.273 0.000 1.087 285 V CA -0.958 61.593 62.300 0.418 0.000 0.982 285 V CB 1.765 33.739 31.823 0.252 0.000 1.039 285 V HN 0.995 nan 8.190 nan 0.000 0.437 286 R N 2.350 122.852 120.500 0.004 0.000 2.604 286 R HA 0.551 4.890 4.340 -0.001 0.000 0.270 286 R C -3.161 173.013 176.300 -0.210 0.000 1.052 286 R CA -1.853 54.039 56.100 -0.346 0.000 0.902 286 R CB 2.865 32.487 30.300 -1.129 0.000 1.233 286 R HN 0.604 nan 8.270 nan 0.000 0.455 287 P HA -0.025 nan 4.420 nan 0.000 0.262 287 P C -0.394 176.833 177.300 -0.122 0.000 1.182 287 P CA 0.435 63.467 63.100 -0.114 0.000 0.761 287 P CB 0.698 32.334 31.700 -0.107 0.000 0.795 288 A N 0.000 122.786 122.820 -0.057 0.000 2.254 288 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 288 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 288 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486