REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2j2p_1_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 0.000 174.640 174.700 -0.099 0.000 1.109 75 T CA 0.000 62.054 62.100 -0.077 0.000 1.349 75 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 76 G N 1.616 110.354 108.800 -0.103 0.000 2.660 76 G HA2 0.691 4.651 3.960 0.001 0.000 0.290 76 G HA3 0.691 4.651 3.960 0.001 0.000 0.290 76 G C -3.196 171.715 174.900 0.019 0.000 1.432 76 G CA -0.866 44.180 45.100 -0.089 0.000 0.807 76 G HN 0.590 nan 8.290 nan 0.000 0.485 77 P HA 0.259 nan 4.420 nan 0.000 0.271 77 P C -0.257 177.131 177.300 0.147 0.000 1.216 77 P CA -0.097 63.065 63.100 0.104 0.000 0.771 77 P CB 1.687 33.443 31.700 0.093 0.000 0.864 78 R N 0.428 120.962 120.500 0.058 0.000 2.521 78 R HA 0.182 4.523 4.340 0.001 0.000 0.289 78 R C 0.542 176.839 176.300 -0.005 0.000 0.936 78 R CA 0.198 56.327 56.100 0.048 0.000 1.089 78 R CB 0.706 31.024 30.300 0.031 0.000 1.348 78 R HN 0.657 nan 8.270 nan 0.000 0.536 79 T N -4.871 109.662 114.554 -0.035 0.000 2.762 79 T HA 0.156 4.507 4.350 0.001 0.000 0.301 79 T C 0.765 175.402 174.700 -0.105 0.000 1.299 79 T CA -0.838 61.223 62.100 -0.065 0.000 1.005 79 T CB 1.342 70.166 68.868 -0.074 0.000 1.377 79 T HN -0.037 nan 8.240 nan 0.000 0.504 80 c N 0.465 118.988 118.600 -0.129 0.000 2.448 80 c HA 0.122 4.692 4.570 0.001 0.000 0.280 80 c C 2.717 176.687 174.090 -0.200 0.000 1.398 80 c CA 0.773 56.989 56.329 -0.188 0.000 1.774 80 c CB -1.292 41.116 42.510 -0.170 0.000 1.888 80 c HN 1.035 nan 8.230 nan 0.000 0.519 81 K N 1.338 121.628 120.400 -0.183 0.000 2.032 81 K HA -0.200 4.120 4.320 0.001 0.000 0.209 81 K C 1.513 178.019 176.600 -0.156 0.000 1.048 81 K CA 2.028 58.199 56.287 -0.193 0.000 0.927 81 K CB -0.219 32.157 32.500 -0.207 0.000 0.712 81 K HN 0.381 nan 8.250 nan 0.000 0.441 82 D N 0.915 121.242 120.400 -0.121 0.000 2.103 82 D HA -0.210 4.430 4.640 0.001 0.000 0.190 82 D C 2.077 178.322 176.300 -0.092 0.000 0.997 82 D CA 1.380 55.328 54.000 -0.088 0.000 0.833 82 D CB -0.430 40.338 40.800 -0.053 0.000 0.961 82 D HN 0.214 nan 8.370 nan 0.000 0.447 83 L N 0.149 121.303 121.223 -0.114 0.000 2.013 83 L HA -0.207 4.133 4.340 0.001 0.000 0.212 83 L C 2.530 179.344 176.870 -0.094 0.000 1.073 83 L CA 0.665 55.455 54.840 -0.084 0.000 0.753 83 L CB -0.446 41.415 42.059 -0.330 0.000 0.890 83 L HN 0.079 nan 8.230 nan 0.000 0.432 84 L N -0.186 120.903 121.223 -0.224 0.000 1.989 84 L HA -0.249 4.092 4.340 0.001 0.000 0.211 84 L C 2.081 178.741 176.870 -0.350 0.000 1.071 84 L CA 1.955 56.599 54.840 -0.327 0.000 0.749 84 L CB -0.776 41.119 42.059 -0.273 0.000 0.890 84 L HN 0.214 nan 8.230 nan 0.000 0.431 85 D N -0.204 120.065 120.400 -0.217 0.000 2.182 85 D HA -0.174 4.467 4.640 0.001 0.000 0.201 85 D C 2.018 178.225 176.300 -0.155 0.000 0.986 85 D CA 1.171 55.073 54.000 -0.164 0.000 0.847 85 D CB -0.134 40.599 40.800 -0.112 0.000 0.942 85 D HN 0.454 nan 8.370 nan 0.000 0.467 86 R N -0.369 120.048 120.500 -0.138 0.000 2.319 86 R HA 0.214 4.555 4.340 0.001 0.000 0.204 86 R C 1.057 177.208 176.300 -0.247 0.000 0.954 86 R CA 0.494 56.526 56.100 -0.114 0.000 1.066 86 R CB 0.263 30.560 30.300 -0.006 0.000 0.991 86 R HN 0.093 nan 8.270 nan 0.000 0.486 87 G N 1.341 109.889 108.800 -0.421 0.000 2.165 87 G HA2 -0.253 3.707 3.960 0.001 0.000 0.226 87 G HA3 -0.253 3.707 3.960 0.001 0.000 0.226 87 G C -0.721 173.765 174.900 -0.690 0.000 1.035 87 G CA -0.354 44.376 45.100 -0.617 0.000 0.744 87 G HN 0.507 nan 8.290 nan 0.000 0.501 88 H N -0.681 118.086 119.070 -0.506 0.000 2.741 88 H HA 0.532 5.088 4.556 0.001 0.000 0.282 88 H C 0.699 175.823 175.328 -0.340 0.000 1.122 88 H CA -0.576 55.323 56.048 -0.249 0.000 1.293 88 H CB 0.312 29.971 29.762 -0.172 0.000 1.415 88 H HN 0.207 nan 8.280 nan 0.000 0.472 89 F N 1.181 121.175 119.950 0.072 0.000 2.746 89 F HA 0.124 4.651 4.527 0.001 0.000 0.297 89 F C 0.026 175.852 175.800 0.043 0.000 1.113 89 F CA -0.199 57.819 58.000 0.030 0.000 1.367 89 F CB 0.421 39.423 39.000 0.004 0.000 1.111 89 F HN 0.316 nan 8.300 nan 0.000 0.590 90 L N 0.087 121.450 121.223 0.234 0.000 2.312 90 L HA 0.316 4.656 4.340 0.001 0.000 0.281 90 L C 0.550 177.515 176.870 0.158 0.000 1.070 90 L CA -0.452 54.490 54.840 0.171 0.000 0.805 90 L CB 1.143 43.298 42.059 0.161 0.000 1.174 90 L HN -0.173 nan 8.230 nan 0.000 0.434 91 S N 1.117 116.876 115.700 0.099 0.000 2.585 91 S HA 0.786 5.257 4.470 0.001 0.000 0.273 91 S C 0.347 174.995 174.600 0.080 0.000 1.339 91 S CA 0.141 58.380 58.200 0.066 0.000 1.028 91 S CB 1.052 64.258 63.200 0.010 0.000 0.906 91 S HN 1.004 nan 8.310 nan 0.000 0.528 92 G N 0.465 109.287 108.800 0.037 0.000 2.356 92 G HA2 0.228 4.188 3.960 0.001 0.000 0.300 92 G HA3 0.228 4.188 3.960 0.001 0.000 0.300 92 G C -2.150 172.677 174.900 -0.122 0.000 1.331 92 G CA -1.200 43.870 45.100 -0.050 0.000 0.905 92 G HN 0.574 nan 8.290 nan 0.000 0.587 93 W N 1.056 122.294 121.300 -0.104 0.000 2.419 93 W HA 0.612 5.272 4.660 0.001 0.000 0.312 93 W C 0.380 176.736 176.519 -0.272 0.000 1.323 93 W CA 0.301 57.567 57.345 -0.131 0.000 1.293 93 W CB 0.461 29.821 29.460 -0.166 0.000 1.324 93 W HN 0.517 nan 8.180 nan 0.000 0.512 94 H N 0.193 119.272 119.070 0.015 0.000 2.622 94 H HA 0.382 4.939 4.556 0.001 0.000 0.363 94 H C 0.023 175.309 175.328 -0.070 0.000 1.151 94 H CA -1.051 54.955 56.048 -0.070 0.000 1.184 94 H CB 1.778 31.432 29.762 -0.179 0.000 1.643 94 H HN 0.165 nan 8.280 nan 0.000 0.531 95 T N 2.855 117.407 114.554 -0.002 0.000 2.733 95 T HA 0.505 4.856 4.350 0.001 0.000 0.294 95 T C 0.225 174.801 174.700 -0.207 0.000 0.956 95 T CA -0.727 61.303 62.100 -0.116 0.000 0.987 95 T CB -0.670 68.099 68.868 -0.165 0.000 0.920 95 T HN 0.552 nan 8.240 nan 0.000 0.470 96 I N 1.841 122.272 120.570 -0.231 0.000 3.204 96 I HA 0.700 4.871 4.170 0.001 0.000 0.313 96 I C -1.287 174.571 176.117 -0.431 0.000 1.082 96 I CA -1.771 59.403 61.300 -0.209 0.000 1.033 96 I CB 1.316 39.265 38.000 -0.085 0.000 1.304 96 I HN 0.472 nan 8.210 nan 0.000 0.536 97 Y N 1.824 122.113 120.300 -0.018 0.000 2.326 97 Y HA 0.545 5.096 4.550 0.001 0.000 0.331 97 Y C -0.350 175.539 175.900 -0.019 0.000 0.962 97 Y CA -0.650 57.441 58.100 -0.015 0.000 1.167 97 Y CB 1.595 40.046 38.460 -0.014 0.000 1.148 97 Y HN 0.348 nan 8.280 nan 0.000 0.463 98 L N 6.017 127.289 121.223 0.081 0.000 2.485 98 L HA 0.094 4.434 4.340 0.001 0.000 0.275 98 L C -1.378 175.528 176.870 0.060 0.000 1.207 98 L CA -1.367 53.499 54.840 0.044 0.000 0.855 98 L CB 0.253 42.324 42.059 0.020 0.000 1.114 98 L HN 0.424 nan 8.230 nan 0.000 0.485 99 P HA -0.277 nan 4.420 nan 0.000 0.219 99 P C 1.012 178.326 177.300 0.023 0.000 1.161 99 P CA 1.552 64.660 63.100 0.014 0.000 0.909 99 P CB 0.080 31.772 31.700 -0.014 0.000 0.793 100 D N -1.390 119.025 120.400 0.025 0.000 2.417 100 D HA -0.142 4.499 4.640 0.001 0.000 0.225 100 D C 0.460 176.791 176.300 0.051 0.000 0.983 100 D CA 0.539 54.560 54.000 0.035 0.000 0.949 100 D CB -0.907 39.915 40.800 0.037 0.000 0.879 100 D HN 0.227 nan 8.370 nan 0.000 0.520 101 C N -1.017 118.324 119.300 0.069 0.000 0.168 101 C HA -0.311 4.150 4.460 0.001 0.000 0.017 101 C C 0.871 175.940 174.990 0.133 0.000 0.171 101 C CA 0.255 59.354 59.018 0.135 0.000 0.499 101 C CB -1.810 25.995 27.740 0.108 0.000 3.212 101 C HN 0.878 nan 8.230 nan 0.000 1.118 102 R N -0.536 120.060 120.500 0.160 0.000 1.094 102 R HA -0.119 4.222 4.340 0.001 0.000 0.425 102 R C -2.377 173.961 176.300 0.064 0.000 1.354 102 R CA 0.370 56.532 56.100 0.103 0.000 1.170 102 R CB -0.881 29.445 30.300 0.044 0.000 3.409 102 R HN 0.608 nan 8.270 nan 0.000 0.505 103 P HA 0.037 nan 4.420 nan 0.000 0.206 103 P C -0.052 177.107 177.300 -0.236 0.000 1.085 103 P CA 0.330 63.282 63.100 -0.245 0.000 0.746 103 P CB 0.073 31.679 31.700 -0.157 0.000 0.586 104 L N -2.923 118.202 121.223 -0.163 0.000 1.765 104 L HA -0.085 4.255 4.340 0.001 0.000 0.613 104 L C -1.211 175.596 176.870 -0.103 0.000 1.001 104 L CA -0.449 54.326 54.840 -0.108 0.000 1.298 104 L CB -1.569 40.444 42.059 -0.077 0.000 2.104 104 L HN 0.112 nan 8.230 nan 0.000 1.040 105 T N 4.561 119.081 114.554 -0.057 0.000 2.794 105 T HA 0.570 4.920 4.350 0.001 0.000 0.296 105 T C 0.190 174.992 174.700 0.170 0.000 0.949 105 T CA 0.217 62.329 62.100 0.020 0.000 1.101 105 T CB 1.094 69.959 68.868 -0.005 0.000 0.905 105 T HN 0.662 nan 8.240 nan 0.000 0.516 106 V N 2.086 122.107 119.914 0.179 0.000 3.074 106 V HA 0.802 4.922 4.120 0.001 0.000 0.314 106 V C -0.660 175.303 176.094 -0.218 0.000 1.117 106 V CA -1.444 60.916 62.300 0.099 0.000 1.014 106 V CB 1.769 33.585 31.823 -0.012 0.000 1.057 106 V HN 0.606 nan 8.190 nan 0.000 0.438 107 L N 2.316 123.053 121.223 -0.809 0.000 2.305 107 L HA 0.683 5.023 4.340 0.001 0.000 0.281 107 L C -0.317 176.301 176.870 -0.421 0.000 1.085 107 L CA 0.264 54.447 54.840 -1.096 0.000 0.813 107 L CB 0.489 41.704 42.059 -1.406 0.000 1.157 107 L HN 0.947 nan 8.230 nan 0.000 0.436 108 c N 3.955 122.388 118.600 -0.279 0.000 2.319 108 c HA 0.396 4.967 4.570 0.001 0.000 0.323 108 c C -0.308 173.719 174.090 -0.105 0.000 1.277 108 c CA -0.889 55.348 56.329 -0.153 0.000 1.517 108 c CB 0.721 43.108 42.510 -0.204 0.000 2.206 108 c HN 0.756 nan 8.230 nan 0.000 0.486 109 D N 3.888 124.264 120.400 -0.039 0.000 2.411 109 D HA 0.239 4.880 4.640 0.001 0.000 0.225 109 D C 0.643 176.974 176.300 0.053 0.000 1.156 109 D CA -0.300 53.703 54.000 0.005 0.000 0.874 109 D CB 0.669 41.479 40.800 0.017 0.000 1.034 109 D HN 0.352 nan 8.370 nan 0.000 0.502 110 M N 2.179 121.788 119.600 0.014 0.000 2.494 110 M HA 0.102 4.583 4.480 0.001 0.000 0.232 110 M C 0.180 176.507 176.300 0.044 0.000 1.137 110 M CA 0.093 55.399 55.300 0.011 0.000 1.012 110 M CB 0.009 32.607 32.600 -0.004 0.000 1.567 110 M HN 0.259 nan 8.290 nan 0.000 0.486 111 D N -0.019 120.407 120.400 0.043 0.000 2.725 111 D HA 0.059 4.700 4.640 0.001 0.000 0.269 111 D C 0.336 176.641 176.300 0.009 0.000 1.018 111 D CA 0.768 54.779 54.000 0.018 0.000 0.956 111 D CB 0.007 40.798 40.800 -0.015 0.000 1.141 111 D HN 0.103 nan 8.370 nan 0.000 0.478 112 T N 2.145 116.698 114.554 -0.002 0.000 2.853 112 T HA 0.041 4.392 4.350 0.001 0.000 0.298 112 T C -0.004 174.747 174.700 0.085 0.000 0.978 112 T CA 0.254 62.307 62.100 -0.078 0.000 1.152 112 T CB 0.488 69.204 68.868 -0.254 0.000 0.914 112 T HN 0.117 nan 8.240 nan 0.000 0.539 113 D N 2.268 122.660 120.400 -0.013 0.000 2.737 113 D HA -0.198 4.442 4.640 0.001 0.000 0.238 113 D C 1.213 177.606 176.300 0.155 0.000 1.157 113 D CA 1.910 55.947 54.000 0.062 0.000 0.694 113 D CB -1.304 39.553 40.800 0.094 0.000 1.021 113 D HN 1.094 nan 8.370 nan 0.000 0.420 114 G N -1.059 107.776 108.800 0.058 0.000 2.267 114 G HA2 0.031 3.991 3.960 0.001 0.000 0.257 114 G HA3 0.031 3.991 3.960 0.001 0.000 0.257 114 G C 1.444 176.340 174.900 -0.007 0.000 0.998 114 G CA 0.797 45.905 45.100 0.013 0.000 0.620 114 G HN 1.926 nan 8.290 nan 0.000 0.529 115 G N -1.381 107.456 108.800 0.062 0.000 2.796 115 G HA2 0.475 4.435 3.960 0.001 0.000 0.571 115 G HA3 0.475 4.435 3.960 0.001 0.000 0.571 115 G C 1.399 176.162 174.900 -0.229 0.000 1.370 115 G CA 1.191 46.305 45.100 0.023 0.000 0.856 115 G HN 2.575 nan 8.290 nan 0.000 0.538 116 G N -2.266 106.426 108.800 -0.180 0.000 2.132 116 G HA2 -0.118 3.842 3.960 0.001 0.000 0.228 116 G HA3 -0.118 3.842 3.960 0.001 0.000 0.228 116 G C 0.305 175.018 174.900 -0.311 0.000 1.000 116 G CA 0.889 45.823 45.100 -0.277 0.000 0.693 116 G HN 1.558 nan 8.290 nan 0.000 0.515 117 W N 0.684 121.914 121.300 -0.117 0.000 2.316 117 W HA 0.592 5.252 4.660 0.001 0.000 0.311 117 W C 0.682 177.132 176.519 -0.114 0.000 1.217 117 W CA -0.368 56.914 57.345 -0.105 0.000 1.199 117 W CB 1.052 30.443 29.460 -0.114 0.000 1.202 117 W HN 0.045 nan 8.180 nan 0.000 0.528 118 T N 3.137 117.777 114.554 0.143 0.000 2.771 118 T HA 0.359 4.710 4.350 0.001 0.000 0.291 118 T C -0.310 174.452 174.700 0.102 0.000 0.954 118 T CA -0.573 61.566 62.100 0.065 0.000 1.045 118 T CB 0.646 69.539 68.868 0.041 0.000 0.917 118 T HN 0.090 nan 8.240 nan 0.000 0.484 119 V N 5.612 125.534 119.914 0.014 0.000 2.370 119 V HA 0.309 4.430 4.120 0.001 0.000 0.279 119 V C 0.430 176.568 176.094 0.074 0.000 1.029 119 V CA -0.534 61.739 62.300 -0.044 0.000 0.870 119 V CB 0.450 32.231 31.823 -0.070 0.000 0.984 119 V HN 0.981 nan 8.190 nan 0.000 0.451 120 F N 1.266 121.163 119.950 -0.090 0.000 2.704 120 F HA 0.505 5.032 4.527 0.001 0.000 0.304 120 F C 0.523 176.073 175.800 -0.416 0.000 1.094 120 F CA -0.109 57.788 58.000 -0.173 0.000 1.275 120 F CB 0.422 39.217 39.000 -0.342 0.000 1.073 120 F HN 0.436 nan 8.300 nan 0.000 0.586 121 Q N 1.969 121.241 119.800 -0.880 0.000 2.309 121 Q HA 0.465 4.806 4.340 0.001 0.000 0.273 121 Q C -1.707 173.853 176.000 -0.734 0.000 1.040 121 Q CA -0.538 54.841 55.803 -0.707 0.000 0.834 121 Q CB 2.903 31.452 28.738 -0.316 0.000 1.345 121 Q HN 0.566 nan 8.270 nan 0.000 0.414 122 R N 2.825 122.896 120.500 -0.715 0.000 2.515 122 R HA 0.496 4.836 4.340 0.001 0.000 0.278 122 R C -1.362 174.829 176.300 -0.181 0.000 1.107 122 R CA -0.511 55.317 56.100 -0.452 0.000 0.945 122 R CB 1.142 31.149 30.300 -0.489 0.000 1.219 122 R HN 0.508 nan 8.270 nan 0.000 0.434 123 R N 3.444 123.869 120.500 -0.125 0.000 2.534 123 R HA 0.412 4.753 4.340 0.001 0.000 0.301 123 R C -0.475 175.842 176.300 0.028 0.000 0.961 123 R CA -0.644 55.426 56.100 -0.050 0.000 0.871 123 R CB 1.991 32.253 30.300 -0.063 0.000 1.170 123 R HN 0.483 nan 8.270 nan 0.000 0.446 124 V N 0.969 120.896 119.914 0.022 0.000 3.221 124 V HA 0.020 4.141 4.120 0.001 0.000 0.254 124 V C -0.420 175.681 176.094 0.011 0.000 1.586 124 V CA 1.159 63.483 62.300 0.040 0.000 1.074 124 V CB 0.631 32.479 31.823 0.042 0.000 0.912 124 V HN 0.877 nan 8.190 nan 0.000 0.426 125 D N -1.278 118.968 120.400 -0.257 0.000 2.489 125 D HA 0.201 4.842 4.640 0.001 0.000 0.343 125 D C 1.215 177.018 176.300 -0.830 0.000 1.295 125 D CA 0.752 54.560 54.000 -0.321 0.000 0.908 125 D CB -0.063 40.683 40.800 -0.090 0.000 1.382 125 D HN 0.820 nan 8.370 nan 0.000 0.468 126 G N 1.010 109.014 108.800 -1.327 0.000 2.221 126 G HA2 -0.314 3.646 3.960 0.001 0.000 0.265 126 G HA3 -0.314 3.646 3.960 0.001 0.000 0.265 126 G C 0.981 175.739 174.900 -0.238 0.000 1.041 126 G CA 1.003 45.536 45.100 -0.943 0.000 0.807 126 G HN 0.888 nan 8.290 nan 0.000 0.502 127 S N -2.428 113.201 115.700 -0.119 0.000 2.501 127 S HA 0.448 4.919 4.470 0.001 0.000 0.220 127 S C 0.821 175.465 174.600 0.073 0.000 0.997 127 S CA 0.714 58.914 58.200 -0.001 0.000 0.919 127 S CB 0.815 64.021 63.200 0.009 0.000 0.778 127 S HN 0.795 nan 8.310 nan 0.000 0.523 128 V N 2.842 122.850 119.914 0.156 0.000 2.483 128 V HA 0.410 4.531 4.120 0.001 0.000 0.295 128 V C -0.641 175.610 176.094 0.260 0.000 1.035 128 V CA -0.944 61.467 62.300 0.185 0.000 0.896 128 V CB 1.593 33.540 31.823 0.207 0.000 0.986 128 V HN 0.301 nan 8.190 nan 0.000 0.447 129 D N 2.824 123.298 120.400 0.122 0.000 2.325 129 D HA 0.192 4.832 4.640 0.001 0.000 0.251 129 D C 0.130 176.463 176.300 0.055 0.000 1.196 129 D CA 0.059 54.145 54.000 0.144 0.000 0.866 129 D CB 0.752 41.590 40.800 0.064 0.000 1.101 129 D HN 0.362 nan 8.370 nan 0.000 0.476 130 F N 2.697 122.746 119.950 0.166 0.000 2.727 130 F HA 0.098 4.626 4.527 0.001 0.000 0.302 130 F C 0.652 176.604 175.800 0.254 0.000 1.097 130 F CA -0.364 57.776 58.000 0.233 0.000 1.330 130 F CB -0.100 39.127 39.000 0.379 0.000 1.084 130 F HN 0.436 nan 8.300 nan 0.000 0.578 131 Y N 2.902 123.296 120.300 0.157 0.000 3.040 131 Y HA 0.266 4.816 4.550 0.001 0.000 0.392 131 Y C 0.477 176.407 175.900 0.050 0.000 1.105 131 Y CA -0.940 57.234 58.100 0.124 0.000 1.950 131 Y CB -0.959 37.552 38.460 0.085 0.000 2.014 131 Y HN -0.177 nan 8.280 nan 0.000 0.433 132 R N 0.575 121.081 120.500 0.010 0.000 2.691 132 R HA 0.270 4.611 4.340 0.001 0.000 0.259 132 R C -0.009 176.313 176.300 0.037 0.000 1.048 132 R CA -0.697 55.317 56.100 -0.144 0.000 1.086 132 R CB 0.393 30.355 30.300 -0.564 0.000 1.166 132 R HN 0.417 nan 8.270 nan 0.000 0.526 133 D N -1.051 119.358 120.400 0.014 0.000 2.478 133 D HA -0.020 4.621 4.640 0.001 0.000 0.269 133 D C 0.921 177.395 176.300 0.291 0.000 1.232 133 D CA -0.615 53.456 54.000 0.118 0.000 1.059 133 D CB 0.457 41.299 40.800 0.070 0.000 1.104 133 D HN 0.487 nan 8.370 nan 0.000 0.566 134 W N 0.300 121.679 121.300 0.130 0.000 2.354 134 W HA -0.204 4.456 4.660 0.001 0.000 0.315 134 W C 1.896 178.551 176.519 0.227 0.000 1.206 134 W CA 2.219 59.685 57.345 0.203 0.000 1.290 134 W CB -0.562 28.987 29.460 0.148 0.000 1.152 134 W HN 0.516 nan 8.180 nan 0.000 0.489 135 A N 0.463 123.511 122.820 0.380 0.000 1.948 135 A HA -0.240 4.081 4.320 0.001 0.000 0.220 135 A C 1.929 179.600 177.584 0.144 0.000 1.177 135 A CA 2.716 54.903 52.037 0.250 0.000 0.636 135 A CB -1.235 17.887 19.000 0.203 0.000 0.815 135 A HN 0.353 nan 8.150 nan 0.000 0.449 136 T N -1.829 112.800 114.554 0.124 0.000 2.770 136 T HA -0.092 4.259 4.350 0.001 0.000 0.263 136 T C 1.705 176.494 174.700 0.148 0.000 1.039 136 T CA 1.530 63.677 62.100 0.078 0.000 1.142 136 T CB -0.408 68.410 68.868 -0.084 0.000 0.868 136 T HN 0.536 nan 8.240 nan 0.000 0.435 137 Y N 1.556 121.900 120.300 0.074 0.000 2.421 137 Y HA -0.025 4.526 4.550 0.001 0.000 0.292 137 Y C 2.433 178.275 175.900 -0.096 0.000 1.136 137 Y CA 0.970 59.072 58.100 0.002 0.000 1.255 137 Y CB -0.088 38.259 38.460 -0.189 0.000 0.991 137 Y HN 0.123 nan 8.280 nan 0.000 0.552 138 K N 0.718 121.102 120.400 -0.028 0.000 2.001 138 K HA -0.231 4.090 4.320 0.001 0.000 0.208 138 K C 1.808 178.423 176.600 0.026 0.000 1.048 138 K CA 1.979 58.221 56.287 -0.075 0.000 0.932 138 K CB -0.093 32.426 32.500 0.031 0.000 0.715 138 K HN 0.473 nan 8.250 nan 0.000 0.437 139 Q N -0.572 119.277 119.800 0.083 0.000 2.402 139 Q HA 0.218 4.559 4.340 0.001 0.000 0.206 139 Q C 0.401 176.457 176.000 0.092 0.000 0.919 139 Q CA 0.289 56.141 55.803 0.082 0.000 0.923 139 Q CB 0.603 29.390 28.738 0.081 0.000 1.048 139 Q HN 0.338 nan 8.270 nan 0.000 0.515 140 G N 1.318 110.214 108.800 0.159 0.000 2.663 140 G HA2 0.003 3.963 3.960 0.001 0.000 0.686 140 G HA3 0.003 3.963 3.960 0.001 0.000 0.686 140 G C -0.676 174.311 174.900 0.145 0.000 1.246 140 G CA -0.448 44.736 45.100 0.140 0.000 0.795 140 G HN 0.498 nan 8.290 nan 0.000 0.627 141 F N -1.271 118.692 119.950 0.022 0.000 2.741 141 F HA 0.938 5.466 4.527 0.001 0.000 0.313 141 F C 0.647 176.437 175.800 -0.018 0.000 1.153 141 F CA -0.087 57.873 58.000 -0.066 0.000 0.931 141 F CB 1.173 40.056 39.000 -0.195 0.000 1.335 141 F HN 2.469 nan 8.300 nan 0.000 0.460 142 G N 0.477 109.381 108.800 0.172 0.000 2.352 142 G HA2 0.413 4.373 3.960 0.001 0.000 0.324 142 G HA3 0.413 4.373 3.960 0.001 0.000 0.324 142 G C -1.537 173.401 174.900 0.063 0.000 1.249 142 G CA -0.426 44.753 45.100 0.131 0.000 1.053 142 G HN 1.634 nan 8.290 nan 0.000 0.492 143 S N -1.255 114.497 115.700 0.087 0.000 2.547 143 S HA 0.616 5.087 4.470 0.001 0.000 0.281 143 S C 1.199 175.745 174.600 -0.090 0.000 1.118 143 S CA -0.046 58.135 58.200 -0.033 0.000 0.947 143 S CB 1.662 64.869 63.200 0.012 0.000 1.053 143 S HN 0.763 nan 8.310 nan 0.000 0.482 144 R N 2.170 122.412 120.500 -0.430 0.000 2.193 144 R HA -0.010 4.330 4.340 0.001 0.000 0.229 144 R C 0.984 177.223 176.300 -0.101 0.000 1.110 144 R CA 0.892 56.527 56.100 -0.775 0.000 0.988 144 R CB -0.305 28.984 30.300 -1.684 0.000 0.871 144 R HN 0.482 nan 8.270 nan 0.000 0.458 145 L N -0.859 120.323 121.223 -0.068 0.000 2.478 145 L HA 0.062 4.403 4.340 0.001 0.000 0.223 145 L C 1.323 178.275 176.870 0.137 0.000 1.140 145 L CA 1.198 56.066 54.840 0.047 0.000 0.842 145 L CB -0.041 42.015 42.059 -0.004 0.000 0.953 145 L HN 0.242 nan 8.230 nan 0.000 0.452 146 G N -2.180 106.740 108.800 0.199 0.000 3.551 146 G HA2 0.212 4.172 3.960 0.001 0.000 0.174 146 G HA3 0.212 4.172 3.960 0.001 0.000 0.174 146 G C -0.650 174.469 174.900 0.365 0.000 1.280 146 G CA -0.430 44.809 45.100 0.231 0.000 1.236 146 G HN 0.116 nan 8.290 nan 0.000 0.731 147 E N -0.113 120.280 120.200 0.322 0.000 2.283 147 E HA 0.589 4.939 4.350 0.001 0.000 0.267 147 E C -1.103 175.790 176.600 0.487 0.000 1.045 147 E CA -0.344 56.281 56.400 0.375 0.000 0.884 147 E CB 1.652 31.603 29.700 0.419 0.000 1.106 147 E HN 0.473 nan 8.360 nan 0.000 0.408 148 F N -1.467 118.670 119.950 0.311 0.000 2.769 148 F HA 0.394 4.921 4.527 0.001 0.000 0.313 148 F C -2.137 173.691 175.800 0.046 0.000 1.146 148 F CA -1.255 56.773 58.000 0.045 0.000 0.934 148 F CB 0.965 40.004 39.000 0.065 0.000 1.283 148 F HN 0.512 nan 8.300 nan 0.000 0.443 149 W N 6.088 127.097 121.300 -0.485 0.000 2.471 149 W HA 0.385 5.045 4.660 0.001 0.000 0.318 149 W C -0.300 176.167 176.519 -0.088 0.000 1.034 149 W CA -0.916 56.198 57.345 -0.386 0.000 1.224 149 W CB 2.064 30.959 29.460 -0.942 0.000 1.335 149 W HN 0.879 nan 8.180 nan 0.000 0.452 150 L N 4.964 126.049 121.223 -0.230 0.000 2.353 150 L HA 0.023 4.364 4.340 0.001 0.000 0.220 150 L C 0.942 177.723 176.870 -0.148 0.000 1.133 150 L CA 2.036 56.833 54.840 -0.072 0.000 0.798 150 L CB -0.548 41.498 42.059 -0.022 0.000 0.922 150 L HN 0.753 nan 8.230 nan 0.000 0.445 151 G N -0.719 107.934 108.800 -0.245 0.000 2.788 151 G HA2 -0.223 3.737 3.960 0.001 0.000 0.686 151 G HA3 -0.223 3.737 3.960 0.001 0.000 0.686 151 G C 0.012 174.888 174.900 -0.040 0.000 1.147 151 G CA -0.178 44.982 45.100 0.099 0.000 0.755 151 G HN 0.146 nan 8.290 nan 0.000 0.634 152 N N 0.578 119.231 118.700 -0.078 0.000 2.216 152 N HA -0.043 4.697 4.740 0.001 0.000 0.183 152 N C 1.705 176.980 175.510 -0.392 0.000 1.017 152 N CA 1.434 54.175 53.050 -0.515 0.000 0.861 152 N CB -0.120 37.470 38.487 -1.496 0.000 0.986 152 N HN 0.627 nan 8.380 nan 0.000 0.428 153 D N 1.037 121.346 120.400 -0.152 0.000 2.092 153 D HA -0.098 4.542 4.640 0.001 0.000 0.193 153 D C 1.533 177.874 176.300 0.069 0.000 0.994 153 D CA 0.916 54.971 54.000 0.090 0.000 0.828 153 D CB -0.476 40.399 40.800 0.124 0.000 0.963 153 D HN 0.167 nan 8.370 nan 0.000 0.450 154 N N 0.606 119.306 118.700 0.000 0.000 2.061 154 N HA -0.127 4.614 4.740 0.001 0.000 0.193 154 N C 2.093 177.569 175.510 -0.057 0.000 1.030 154 N CA 0.528 53.564 53.050 -0.023 0.000 0.856 154 N CB -0.453 38.011 38.487 -0.037 0.000 1.023 154 N HN 0.276 nan 8.380 nan 0.000 0.424 155 I N 0.398 120.897 120.570 -0.119 0.000 2.286 155 I HA -0.281 3.889 4.170 0.001 0.000 0.248 155 I C 2.442 178.507 176.117 -0.086 0.000 1.115 155 I CA 1.092 62.282 61.300 -0.184 0.000 1.392 155 I CB -0.324 37.469 38.000 -0.345 0.000 1.065 155 I HN 0.353 nan 8.210 nan 0.000 0.418 156 H N 1.378 120.392 119.070 -0.094 0.000 2.276 156 H HA -0.175 4.382 4.556 0.001 0.000 0.301 156 H C 2.274 177.593 175.328 -0.016 0.000 1.073 156 H CA 1.683 57.716 56.048 -0.025 0.000 1.311 156 H CB 0.105 29.916 29.762 0.081 0.000 1.379 156 H HN 0.305 nan 8.280 nan 0.000 0.494 157 A N 1.212 123.918 122.820 -0.190 0.000 1.958 157 A HA -0.203 4.117 4.320 0.001 0.000 0.221 157 A C 2.491 179.970 177.584 -0.175 0.000 1.178 157 A CA 1.804 53.714 52.037 -0.213 0.000 0.642 157 A CB -0.847 18.122 19.000 -0.053 0.000 0.816 157 A HN 0.432 nan 8.150 nan 0.000 0.453 158 L N -0.191 120.961 121.223 -0.118 0.000 2.131 158 L HA -0.032 4.308 4.340 0.001 0.000 0.206 158 L C 2.363 179.193 176.870 -0.067 0.000 1.087 158 L CA 2.387 57.183 54.840 -0.074 0.000 0.767 158 L CB -0.461 41.568 42.059 -0.050 0.000 0.917 158 L HN 0.573 nan 8.230 nan 0.000 0.441 159 T N -4.526 109.975 114.554 -0.088 0.000 3.186 159 T HA 0.344 4.694 4.350 0.001 0.000 0.257 159 T C 1.316 175.961 174.700 -0.092 0.000 1.029 159 T CA 0.345 62.416 62.100 -0.048 0.000 0.916 159 T CB 0.165 69.011 68.868 -0.037 0.000 1.041 159 T HN 0.162 nan 8.240 nan 0.000 0.562 160 A N 1.141 123.870 122.820 -0.152 0.000 2.044 160 A HA 0.265 4.586 4.320 0.001 0.000 0.213 160 A C 2.168 179.700 177.584 -0.088 0.000 1.169 160 A CA 0.281 52.218 52.037 -0.167 0.000 0.724 160 A CB -0.021 18.767 19.000 -0.353 0.000 0.840 160 A HN 0.490 nan 8.150 nan 0.000 0.463 161 Q N -1.442 118.316 119.800 -0.070 0.000 2.369 161 Q HA 0.201 4.541 4.340 0.001 0.000 0.254 161 Q C 1.529 177.511 176.000 -0.030 0.000 0.858 161 Q CA 0.399 56.174 55.803 -0.046 0.000 0.961 161 Q CB 0.720 29.430 28.738 -0.046 0.000 1.119 161 Q HN 0.560 nan 8.270 nan 0.000 0.538 162 G N 0.034 108.818 108.800 -0.027 0.000 3.223 162 G HA2 0.235 4.196 3.960 0.001 0.000 0.198 162 G HA3 0.235 4.196 3.960 0.001 0.000 0.198 162 G C -0.443 174.450 174.900 -0.011 0.000 1.980 162 G CA 0.149 45.237 45.100 -0.020 0.000 0.828 162 G HN 0.040 nan 8.290 nan 0.000 0.680 163 T N 0.151 114.703 114.554 -0.004 0.000 3.548 163 T HA 0.516 4.867 4.350 0.001 0.000 0.329 163 T C -0.995 173.725 174.700 0.032 0.000 0.960 163 T CA -0.369 61.740 62.100 0.015 0.000 1.041 163 T CB 0.924 69.802 68.868 0.017 0.000 1.065 163 T HN 0.324 nan 8.240 nan 0.000 0.459 164 S N 3.229 118.969 115.700 0.068 0.000 2.585 164 S HA 0.495 4.965 4.470 0.001 0.000 0.277 164 S C -0.252 174.455 174.600 0.178 0.000 1.241 164 S CA -0.855 57.410 58.200 0.108 0.000 1.041 164 S CB 1.307 64.596 63.200 0.147 0.000 0.987 164 S HN 0.794 nan 8.310 nan 0.000 0.512 165 E N 2.496 122.809 120.200 0.188 0.000 2.158 165 E HA 0.393 4.743 4.350 0.001 0.000 0.271 165 E C -1.184 175.631 176.600 0.358 0.000 0.911 165 E CA -0.836 55.721 56.400 0.262 0.000 0.767 165 E CB 1.004 30.831 29.700 0.211 0.000 1.120 165 E HN 0.421 nan 8.360 nan 0.000 0.405 166 L N 4.146 125.544 121.223 0.292 0.000 2.326 166 L HA 0.426 4.767 4.340 0.001 0.000 0.278 166 L C -0.568 176.391 176.870 0.149 0.000 1.092 166 L CA -0.034 54.874 54.840 0.114 0.000 0.810 166 L CB 1.022 42.980 42.059 -0.169 0.000 1.153 166 L HN 0.683 nan 8.230 nan 0.000 0.439 167 R N 2.790 123.239 120.500 -0.085 0.000 2.621 167 R HA 0.629 4.970 4.340 0.001 0.000 0.292 167 R C -1.316 174.825 176.300 -0.265 0.000 0.969 167 R CA -0.456 55.494 56.100 -0.251 0.000 0.887 167 R CB 1.654 31.450 30.300 -0.841 0.000 1.180 167 R HN 0.814 nan 8.270 nan 0.000 0.450 168 T N 2.508 116.968 114.554 -0.157 0.000 2.823 168 T HA 0.343 4.693 4.350 0.001 0.000 0.279 168 T C -1.160 173.367 174.700 -0.288 0.000 0.998 168 T CA -0.700 61.253 62.100 -0.246 0.000 0.994 168 T CB 1.376 70.085 68.868 -0.265 0.000 0.960 168 T HN 0.420 nan 8.240 nan 0.000 0.448 169 D N 2.698 122.904 120.400 -0.324 0.000 2.502 169 D HA 0.500 5.140 4.640 0.001 0.000 0.249 169 D C -0.728 175.386 176.300 -0.311 0.000 1.092 169 D CA -0.313 53.528 54.000 -0.265 0.000 0.839 169 D CB 2.012 42.665 40.800 -0.245 0.000 1.264 169 D HN 0.334 nan 8.370 nan 0.000 0.511 170 L N 1.457 122.469 121.223 -0.353 0.000 2.386 170 L HA 0.589 4.930 4.340 0.001 0.000 0.271 170 L C -0.600 176.091 176.870 -0.299 0.000 0.993 170 L CA -1.084 53.423 54.840 -0.554 0.000 0.819 170 L CB 2.410 43.730 42.059 -1.233 0.000 1.294 170 L HN -0.036 nan 8.230 nan 0.000 0.414 171 V N 1.393 121.196 119.914 -0.185 0.000 2.487 171 V HA 0.287 4.407 4.120 0.001 0.000 0.298 171 V C -0.486 175.649 176.094 0.069 0.000 1.028 171 V CA -0.821 61.392 62.300 -0.145 0.000 0.860 171 V CB 1.826 33.462 31.823 -0.311 0.000 0.991 171 V HN 0.818 nan 8.190 nan 0.000 0.427 172 D N 3.041 123.501 120.400 0.099 0.000 2.433 172 D HA 0.149 4.790 4.640 0.001 0.000 0.255 172 D C 0.491 176.765 176.300 -0.044 0.000 1.226 172 D CA -0.575 53.480 54.000 0.093 0.000 1.015 172 D CB 0.727 41.480 40.800 -0.079 0.000 1.091 172 D HN 0.298 nan 8.370 nan 0.000 0.527 173 F N -0.752 119.295 119.950 0.163 0.000 2.804 173 F HA 0.067 4.594 4.527 0.001 0.000 0.303 173 F C 1.960 177.782 175.800 0.038 0.000 1.154 173 F CA 0.120 58.172 58.000 0.086 0.000 1.401 173 F CB 0.067 39.113 39.000 0.077 0.000 1.106 173 F HN 0.227 nan 8.300 nan 0.000 0.568 174 E N -0.604 119.664 120.200 0.113 0.000 2.364 174 E HA -0.028 4.323 4.350 0.001 0.000 0.196 174 E C 0.118 176.695 176.600 -0.039 0.000 0.990 174 E CA 0.553 56.977 56.400 0.041 0.000 0.886 174 E CB 0.092 29.803 29.700 0.018 0.000 0.866 174 E HN 0.226 nan 8.360 nan 0.000 0.493 175 D N 0.091 120.414 120.400 -0.128 0.000 3.102 175 D HA -0.137 4.504 4.640 0.001 0.000 0.210 175 D C -0.745 175.342 176.300 -0.356 0.000 1.077 175 D CA 0.403 54.231 54.000 -0.285 0.000 0.969 175 D CB -2.141 38.551 40.800 -0.179 0.000 1.084 175 D HN 0.255 nan 8.370 nan 0.000 0.432 176 N N 0.701 119.279 118.700 -0.204 0.000 2.416 176 N HA 0.217 4.957 4.740 0.001 0.000 0.265 176 N C -0.271 175.138 175.510 -0.167 0.000 1.195 176 N CA -0.049 52.929 53.050 -0.120 0.000 0.943 176 N CB 0.288 38.747 38.487 -0.045 0.000 1.115 176 N HN 0.115 nan 8.380 nan 0.000 0.481 177 Y N 1.612 121.914 120.300 0.003 0.000 2.346 177 Y HA 0.102 4.652 4.550 0.001 0.000 0.330 177 Y C 0.808 176.722 175.900 0.023 0.000 1.178 177 Y CA -0.173 57.921 58.100 -0.009 0.000 1.331 177 Y CB 0.690 39.134 38.460 -0.027 0.000 1.253 177 Y HN 0.449 nan 8.280 nan 0.000 0.529 178 Q N 3.261 123.148 119.800 0.145 0.000 2.418 178 Q HA 0.725 5.066 4.340 0.001 0.000 0.282 178 Q C -1.582 174.439 176.000 0.035 0.000 1.044 178 Q CA -1.071 54.787 55.803 0.091 0.000 0.813 178 Q CB 2.801 31.536 28.738 -0.005 0.000 1.428 178 Q HN 0.629 nan 8.270 nan 0.000 0.402 179 F N -1.435 118.410 119.950 -0.175 0.000 2.754 179 F HA 0.974 5.502 4.527 0.001 0.000 0.320 179 F C -1.861 173.850 175.800 -0.148 0.000 1.156 179 F CA -1.178 56.677 58.000 -0.243 0.000 0.950 179 F CB 1.414 40.283 39.000 -0.217 0.000 1.388 179 F HN 0.797 nan 8.300 nan 0.000 0.485 180 A N 1.719 124.518 122.820 -0.034 0.000 2.459 180 A HA 0.677 4.998 4.320 0.001 0.000 0.296 180 A C -1.652 175.985 177.584 0.089 0.000 1.039 180 A CA -0.832 51.234 52.037 0.048 0.000 0.698 180 A CB 1.790 21.041 19.000 0.418 0.000 1.261 180 A HN 0.831 nan 8.150 nan 0.000 0.405 181 K N 1.148 121.423 120.400 -0.208 0.000 2.259 181 K HA 0.694 5.014 4.320 0.001 0.000 0.252 181 K C -1.879 174.528 176.600 -0.322 0.000 0.936 181 K CA -0.397 55.832 56.287 -0.097 0.000 0.810 181 K CB 1.320 33.797 32.500 -0.038 0.000 1.143 181 K HN 0.671 nan 8.250 nan 0.000 0.427 182 Y N 1.254 121.594 120.300 0.067 0.000 2.462 182 Y HA 0.302 4.852 4.550 0.001 0.000 0.346 182 Y C 1.080 177.049 175.900 0.115 0.000 0.976 182 Y CA -0.859 57.308 58.100 0.111 0.000 1.044 182 Y CB 1.835 40.414 38.460 0.197 0.000 1.230 182 Y HN 0.566 nan 8.280 nan 0.000 0.455 183 R N 0.949 121.588 120.500 0.231 0.000 2.094 183 R HA -0.098 4.243 4.340 0.001 0.000 0.239 183 R C 0.221 176.629 176.300 0.180 0.000 1.137 183 R CA 1.705 57.901 56.100 0.160 0.000 0.943 183 R CB -0.223 30.152 30.300 0.125 0.000 0.850 183 R HN 0.630 nan 8.270 nan 0.000 0.433 184 S N -1.169 114.658 115.700 0.211 0.000 2.627 184 S HA 0.585 5.055 4.470 0.001 0.000 0.283 184 S C -1.199 173.552 174.600 0.252 0.000 1.127 184 S CA -0.992 57.320 58.200 0.187 0.000 0.863 184 S CB 2.259 65.523 63.200 0.107 0.000 1.121 184 S HN 0.191 nan 8.310 nan 0.000 0.479 185 F N 0.848 120.814 119.950 0.027 0.000 2.787 185 F HA 0.620 5.147 4.527 0.001 0.000 0.340 185 F C -1.177 174.590 175.800 -0.056 0.000 1.232 185 F CA -0.290 57.692 58.000 -0.030 0.000 1.051 185 F CB 1.193 40.193 39.000 0.001 0.000 1.330 185 F HN 0.780 nan 8.300 nan 0.000 0.522 186 K N 5.090 125.104 120.400 -0.643 0.000 2.426 186 K HA 0.781 5.102 4.320 0.001 0.000 0.251 186 K C -1.450 174.772 176.600 -0.629 0.000 0.941 186 K CA -1.282 54.706 56.287 -0.499 0.000 0.808 186 K CB 3.064 35.442 32.500 -0.203 0.000 1.265 186 K HN 0.394 nan 8.250 nan 0.000 0.432 187 V N -0.646 119.059 119.914 -0.349 0.000 2.487 187 V HA 0.772 4.892 4.120 0.001 0.000 0.298 187 V C -0.080 176.102 176.094 0.146 0.000 1.028 187 V CA -0.817 61.415 62.300 -0.113 0.000 0.860 187 V CB 1.240 33.043 31.823 -0.033 0.000 0.991 187 V HN 0.905 nan 8.190 nan 0.000 0.427 188 A N 4.141 127.016 122.820 0.091 0.000 2.429 188 A HA 0.457 4.777 4.320 0.001 0.000 0.242 188 A C 0.481 177.946 177.584 -0.198 0.000 1.088 188 A CA 0.501 52.539 52.037 0.002 0.000 0.784 188 A CB -0.158 18.840 19.000 -0.004 0.000 1.038 188 A HN 1.325 nan 8.150 nan 0.000 0.501 189 D N -0.473 119.561 120.400 -0.610 0.000 2.346 189 D HA 0.004 4.644 4.640 0.001 0.000 0.249 189 D C 0.893 176.916 176.300 -0.462 0.000 1.308 189 D CA 0.349 53.974 54.000 -0.625 0.000 0.987 189 D CB 0.145 40.627 40.800 -0.530 0.000 1.114 189 D HN 0.675 nan 8.370 nan 0.000 0.529 190 E N -0.794 119.110 120.200 -0.492 0.000 2.153 190 E HA -0.209 4.142 4.350 0.001 0.000 0.194 190 E C 1.966 178.391 176.600 -0.292 0.000 0.988 190 E CA 1.077 57.048 56.400 -0.716 0.000 0.811 190 E CB -0.280 29.288 29.700 -0.220 0.000 0.746 190 E HN 0.528 nan 8.360 nan 0.000 0.466 191 A N 1.239 123.958 122.820 -0.169 0.000 1.877 191 A HA -0.202 4.118 4.320 0.001 0.000 0.216 191 A C 1.812 179.344 177.584 -0.085 0.000 1.186 191 A CA 1.571 53.552 52.037 -0.093 0.000 0.620 191 A CB -0.463 18.500 19.000 -0.060 0.000 0.822 191 A HN 0.303 nan 8.150 nan 0.000 0.443 192 E N -0.622 119.516 120.200 -0.104 0.000 2.516 192 E HA -0.007 4.344 4.350 0.001 0.000 0.199 192 E C -0.293 176.296 176.600 -0.017 0.000 1.069 192 E CA 0.285 56.653 56.400 -0.054 0.000 0.876 192 E CB -0.124 29.546 29.700 -0.051 0.000 0.843 192 E HN 0.546 nan 8.360 nan 0.000 0.530 193 K N -0.957 119.401 120.400 -0.070 0.000 3.291 193 K HA -0.218 4.102 4.320 0.001 0.000 0.290 193 K C -1.004 175.722 176.600 0.211 0.000 1.235 193 K CA 0.523 56.863 56.287 0.087 0.000 0.848 193 K CB -1.856 30.747 32.500 0.172 0.000 1.295 193 K HN 0.261 nan 8.250 nan 0.000 0.497 194 Y N -1.593 118.824 120.300 0.195 0.000 3.234 194 Y HA -0.304 4.246 4.550 0.001 0.000 0.207 194 Y C 0.670 176.731 175.900 0.267 0.000 1.316 194 Y CA 0.603 58.791 58.100 0.146 0.000 1.309 194 Y CB -2.256 36.235 38.460 0.052 0.000 1.408 194 Y HN 0.367 nan 8.280 nan 0.000 0.544 195 N N 0.837 119.698 118.700 0.267 0.000 2.412 195 N HA 0.127 4.867 4.740 0.001 0.000 0.254 195 N C -0.111 175.425 175.510 0.044 0.000 1.232 195 N CA -0.218 52.950 53.050 0.197 0.000 0.880 195 N CB 0.498 39.039 38.487 0.090 0.000 1.076 195 N HN 0.318 nan 8.380 nan 0.000 0.458 196 L N 5.094 126.246 121.223 -0.119 0.000 2.281 196 L HA 0.223 4.563 4.340 0.001 0.000 0.285 196 L C -0.768 175.904 176.870 -0.330 0.000 1.074 196 L CA -0.235 54.304 54.840 -0.503 0.000 0.817 196 L CB 0.979 42.406 42.059 -1.053 0.000 1.168 196 L HN 0.201 nan 8.230 nan 0.000 0.434 197 V N 6.975 126.682 119.914 -0.346 0.000 2.257 197 V HA 0.314 4.434 4.120 0.001 0.000 0.269 197 V C -0.211 175.757 176.094 -0.211 0.000 1.040 197 V CA -0.576 61.595 62.300 -0.215 0.000 0.813 197 V CB 0.839 32.574 31.823 -0.147 0.000 1.065 197 V HN 0.608 nan 8.190 nan 0.000 0.457 198 L N 4.334 125.467 121.223 -0.149 0.000 2.289 198 L HA 0.860 5.200 4.340 0.001 0.000 0.285 198 L C 0.972 177.879 176.870 0.062 0.000 1.049 198 L CA 0.574 55.380 54.840 -0.058 0.000 0.804 198 L CB 1.379 43.375 42.059 -0.104 0.000 1.195 198 L HN 0.558 nan 8.230 nan 0.000 0.428 199 G N 3.105 111.993 108.800 0.147 0.000 2.447 199 G HA2 0.481 4.442 3.960 0.001 0.000 0.269 199 G HA3 0.481 4.442 3.960 0.001 0.000 0.269 199 G C -0.763 174.304 174.900 0.278 0.000 1.455 199 G CA -0.032 45.180 45.100 0.186 0.000 1.061 199 G HN 0.993 nan 8.290 nan 0.000 0.545 200 A N -1.453 121.521 122.820 0.256 0.000 2.325 200 A HA 0.583 4.904 4.320 0.001 0.000 0.333 200 A C -0.569 177.160 177.584 0.242 0.000 1.155 200 A CA -0.698 51.500 52.037 0.268 0.000 0.814 200 A CB 0.838 19.939 19.000 0.167 0.000 1.206 200 A HN 0.739 nan 8.150 nan 0.000 0.482 201 F N 3.379 123.351 119.950 0.037 0.000 2.549 201 F HA 0.128 4.655 4.527 0.001 0.000 0.400 201 F C 1.014 176.719 175.800 -0.159 0.000 1.011 201 F CA 0.549 58.370 58.000 -0.298 0.000 1.148 201 F CB 0.270 39.148 39.000 -0.205 0.000 0.993 201 F HN 0.302 nan 8.300 nan 0.000 0.540 202 V N 4.912 124.411 119.914 -0.692 0.000 2.325 202 V HA 0.017 4.137 4.120 0.001 0.000 0.229 202 V C 0.857 176.558 176.094 -0.656 0.000 1.062 202 V CA 1.072 63.099 62.300 -0.457 0.000 1.039 202 V CB -0.399 31.268 31.823 -0.259 0.000 0.667 202 V HN 0.766 nan 8.190 nan 0.000 0.474 203 E N -1.775 117.968 120.200 -0.762 0.000 2.504 203 E HA 0.598 4.948 4.350 0.001 0.000 0.235 203 E C -0.606 175.465 176.600 -0.883 0.000 0.827 203 E CA -0.198 55.845 56.400 -0.594 0.000 0.903 203 E CB 2.024 31.635 29.700 -0.149 0.000 1.622 203 E HN 0.607 nan 8.360 nan 0.000 0.392 204 G N 0.536 108.927 108.800 -0.682 0.000 3.313 204 G HA2 -0.108 3.853 3.960 0.001 0.000 0.659 204 G HA3 -0.108 3.853 3.960 0.001 0.000 0.659 204 G C 0.102 174.623 174.900 -0.631 0.000 1.286 204 G CA -0.081 44.240 45.100 -1.298 0.000 1.077 204 G HN 0.437 nan 8.290 nan 0.000 0.551 205 S N 0.151 115.346 115.700 -0.843 0.000 2.603 205 S HA 0.334 4.804 4.470 0.001 0.000 0.229 205 S C 1.909 176.423 174.600 -0.142 0.000 0.972 205 S CA 1.333 59.367 58.200 -0.276 0.000 0.935 205 S CB 0.528 63.656 63.200 -0.120 0.000 0.769 205 S HN 2.011 nan 8.310 nan 0.000 0.536 206 A N 0.636 123.362 122.820 -0.156 0.000 2.343 206 A HA 0.659 4.980 4.320 0.001 0.000 0.223 206 A C 1.248 178.962 177.584 0.215 0.000 1.214 206 A CA 0.159 52.190 52.037 -0.011 0.000 0.900 206 A CB -0.559 18.276 19.000 -0.275 0.000 0.942 206 A HN 1.517 nan 8.150 nan 0.000 0.507 207 G N -0.208 108.658 108.800 0.109 0.000 2.814 207 G HA2 -0.072 3.889 3.960 0.001 0.000 0.677 207 G HA3 -0.072 3.889 3.960 0.001 0.000 0.677 207 G C -0.773 174.001 174.900 -0.210 0.000 1.429 207 G CA -0.094 44.929 45.100 -0.128 0.000 0.868 207 G HN 0.422 nan 8.290 nan 0.000 0.553 208 D N -0.074 119.889 120.400 -0.729 0.000 2.393 208 D HA 0.523 5.163 4.640 0.001 0.000 0.232 208 D C 0.811 177.051 176.300 -0.101 0.000 1.192 208 D CA 0.160 53.921 54.000 -0.398 0.000 0.882 208 D CB 0.348 40.805 40.800 -0.572 0.000 1.038 208 D HN 0.331 nan 8.370 nan 0.000 0.499 209 S N 3.496 119.137 115.700 -0.099 0.000 2.624 209 S HA 0.181 4.651 4.470 0.001 0.000 0.246 209 S C 0.708 175.121 174.600 -0.311 0.000 1.072 209 S CA -0.414 57.447 58.200 -0.565 0.000 1.045 209 S CB 0.360 62.612 63.200 -1.580 0.000 0.851 209 S HN 0.532 nan 8.310 nan 0.000 0.480 210 L N 0.652 121.979 121.223 0.173 0.000 3.066 210 L HA 0.137 4.477 4.340 0.001 0.000 0.272 210 L C 2.127 179.175 176.870 0.298 0.000 1.101 210 L CA 0.835 55.856 54.840 0.302 0.000 1.022 210 L CB -0.404 41.767 42.059 0.187 0.000 1.600 210 L HN 0.336 nan 8.230 nan 0.000 0.559 211 T N -1.787 112.957 114.554 0.318 0.000 2.849 211 T HA -0.281 4.070 4.350 0.001 0.000 0.270 211 T C 1.791 176.607 174.700 0.194 0.000 1.066 211 T CA 1.769 64.014 62.100 0.241 0.000 1.130 211 T CB -1.046 67.987 68.868 0.274 0.000 0.864 211 T HN 0.313 nan 8.240 nan 0.000 0.481 212 F N 2.356 122.350 119.950 0.073 0.000 2.287 212 F HA -0.194 4.334 4.527 0.001 0.000 0.301 212 F C 1.968 177.687 175.800 -0.135 0.000 1.069 212 F CA 1.316 59.287 58.000 -0.048 0.000 1.372 212 F CB -0.293 38.639 39.000 -0.112 0.000 1.056 212 F HN 0.327 nan 8.300 nan 0.000 0.523 213 H N -0.452 118.737 119.070 0.199 0.000 2.505 213 H HA 0.168 4.725 4.556 0.001 0.000 0.289 213 H C 0.079 175.389 175.328 -0.029 0.000 1.052 213 H CA -0.312 55.819 56.048 0.138 0.000 1.156 213 H CB -0.618 29.319 29.762 0.292 0.000 1.507 213 H HN 0.276 nan 8.280 nan 0.000 0.548 214 N N 1.603 120.306 118.700 0.005 0.000 2.416 214 N HA -0.127 4.613 4.740 0.001 0.000 0.246 214 N C 0.592 176.076 175.510 -0.044 0.000 1.260 214 N CA 0.184 53.202 53.050 -0.053 0.000 0.897 214 N CB 0.319 38.786 38.487 -0.033 0.000 1.110 214 N HN 0.111 nan 8.380 nan 0.000 0.439 215 N N 0.519 119.188 118.700 -0.052 0.000 2.727 215 N HA -0.249 4.492 4.740 0.001 0.000 0.249 215 N C -1.601 173.930 175.510 0.035 0.000 1.048 215 N CA 0.781 53.822 53.050 -0.014 0.000 0.714 215 N CB -0.643 37.835 38.487 -0.016 0.000 0.959 215 N HN 0.554 nan 8.380 nan 0.000 0.544 216 Q N -0.252 119.599 119.800 0.085 0.000 2.275 216 Q HA 0.537 4.878 4.340 0.001 0.000 0.266 216 Q C -0.785 175.416 176.000 0.335 0.000 1.002 216 Q CA -0.491 55.423 55.803 0.186 0.000 0.761 216 Q CB 1.320 30.186 28.738 0.214 0.000 1.255 216 Q HN 0.224 nan 8.270 nan 0.000 0.446 217 S N 2.665 118.547 115.700 0.303 0.000 2.566 217 S HA 0.180 4.650 4.470 0.001 0.000 0.280 217 S C -0.407 174.475 174.600 0.470 0.000 1.343 217 S CA -0.173 58.258 58.200 0.386 0.000 1.036 217 S CB 0.104 63.467 63.200 0.271 0.000 0.866 217 S HN 0.551 nan 8.310 nan 0.000 0.526 218 F N 2.550 122.698 119.950 0.331 0.000 2.456 218 F HA 0.293 4.820 4.527 0.001 0.000 0.358 218 F C 0.353 176.317 175.800 0.274 0.000 1.095 218 F CA 0.009 58.035 58.000 0.044 0.000 1.216 218 F CB 0.431 39.336 39.000 -0.158 0.000 1.125 218 F HN 0.367 nan 8.300 nan 0.000 0.549 219 S N 3.144 118.643 115.700 -0.334 0.000 2.500 219 S HA 0.647 5.118 4.470 0.001 0.000 0.301 219 S C -0.406 174.068 174.600 -0.209 0.000 1.092 219 S CA -0.765 57.421 58.200 -0.023 0.000 1.030 219 S CB 1.660 64.947 63.200 0.144 0.000 1.031 219 S HN 0.767 nan 8.310 nan 0.000 0.483 220 T N -1.348 113.244 114.554 0.064 0.000 2.916 220 T HA 0.448 4.798 4.350 0.001 0.000 0.292 220 T C 1.112 175.835 174.700 0.038 0.000 1.064 220 T CA -1.155 60.955 62.100 0.016 0.000 1.011 220 T CB 1.293 70.265 68.868 0.173 0.000 1.152 220 T HN 0.588 nan 8.240 nan 0.000 0.510 221 K N 0.988 121.367 120.400 -0.034 0.000 2.097 221 K HA -0.251 4.069 4.320 0.001 0.000 0.214 221 K C 0.969 177.547 176.600 -0.037 0.000 1.052 221 K CA 2.428 58.665 56.287 -0.084 0.000 0.932 221 K CB -0.820 31.503 32.500 -0.294 0.000 0.716 221 K HN 0.738 nan 8.250 nan 0.000 0.455 222 D N 0.212 120.613 120.400 0.002 0.000 2.370 222 D HA 0.002 4.643 4.640 0.001 0.000 0.230 222 D C -0.261 176.040 176.300 0.002 0.000 1.143 222 D CA 0.058 54.063 54.000 0.009 0.000 0.834 222 D CB 0.227 41.046 40.800 0.031 0.000 0.944 222 D HN 0.328 nan 8.370 nan 0.000 0.504 223 Q N 0.677 120.485 119.800 0.012 0.000 2.567 223 Q HA 0.085 4.425 4.340 0.001 0.000 0.233 223 Q C -1.843 174.145 176.000 -0.019 0.000 0.833 223 Q CA -0.430 55.333 55.803 -0.067 0.000 0.844 223 Q CB 1.522 30.122 28.738 -0.230 0.000 1.423 223 Q HN 0.069 nan 8.270 nan 0.000 0.442 224 D N 1.859 122.239 120.400 -0.032 0.000 2.339 224 D HA 0.176 4.817 4.640 0.001 0.000 0.241 224 D C 0.094 176.399 176.300 0.007 0.000 1.183 224 D CA 0.169 54.169 54.000 0.001 0.000 0.859 224 D CB 0.727 41.522 40.800 -0.007 0.000 1.067 224 D HN 0.420 nan 8.370 nan 0.000 0.484 225 N N 2.240 120.975 118.700 0.058 0.000 2.159 225 N HA 0.007 4.747 4.740 0.001 0.000 0.217 225 N C -0.563 175.018 175.510 0.118 0.000 1.223 225 N CA -0.224 52.871 53.050 0.075 0.000 0.896 225 N CB 0.567 39.118 38.487 0.107 0.000 1.064 225 N HN 0.520 nan 8.380 nan 0.000 0.518 226 D N 0.428 120.914 120.400 0.142 0.000 2.399 226 D HA 0.012 4.653 4.640 0.001 0.000 0.241 226 D C 0.510 176.892 176.300 0.136 0.000 1.133 226 D CA -0.135 53.978 54.000 0.189 0.000 0.890 226 D CB 0.901 41.840 40.800 0.233 0.000 1.201 226 D HN -0.023 nan 8.370 nan 0.000 0.432 227 L N 1.592 122.901 121.223 0.143 0.000 2.511 227 L HA 0.166 4.506 4.340 0.001 0.000 0.239 227 L C 0.464 177.395 176.870 0.102 0.000 1.400 227 L CA -0.146 54.754 54.840 0.100 0.000 1.226 227 L CB -1.292 40.815 42.059 0.080 0.000 1.475 227 L HN 0.425 nan 8.230 nan 0.000 0.428 228 N N -0.588 118.168 118.700 0.093 0.000 2.308 228 N HA 0.069 4.809 4.740 0.001 0.000 0.283 228 N C 0.836 176.377 175.510 0.051 0.000 1.105 228 N CA 0.104 53.204 53.050 0.083 0.000 0.840 228 N CB 1.928 40.482 38.487 0.111 0.000 1.633 228 N HN 0.158 nan 8.380 nan 0.000 0.476 229 T N -0.361 114.216 114.554 0.039 0.000 2.788 229 T HA 0.072 4.423 4.350 0.001 0.000 0.268 229 T C 1.091 175.796 174.700 0.010 0.000 1.044 229 T CA 1.452 63.565 62.100 0.021 0.000 1.139 229 T CB -0.373 68.505 68.868 0.017 0.000 0.867 229 T HN 0.476 nan 8.240 nan 0.000 0.454 230 G N 0.579 109.383 108.800 0.006 0.000 2.695 230 G HA2 0.429 4.390 3.960 0.001 0.000 0.213 230 G HA3 0.429 4.390 3.960 0.001 0.000 0.213 230 G C -0.800 174.086 174.900 -0.024 0.000 1.406 230 G CA -1.032 44.058 45.100 -0.017 0.000 1.049 230 G HN 0.542 nan 8.290 nan 0.000 0.573 231 N N -1.232 117.432 118.700 -0.061 0.000 2.564 231 N HA 0.241 4.981 4.740 0.001 0.000 0.248 231 N C 0.994 176.412 175.510 -0.153 0.000 0.986 231 N CA -0.771 52.233 53.050 -0.077 0.000 0.921 231 N CB 0.854 39.303 38.487 -0.064 0.000 1.136 231 N HN 0.321 nan 8.380 nan 0.000 0.509 232 c N 2.089 120.601 118.600 -0.147 0.000 2.413 232 c HA -0.138 4.433 4.570 0.001 0.000 0.276 232 c C 2.792 176.586 174.090 -0.494 0.000 1.236 232 c CA 1.113 57.301 56.329 -0.235 0.000 1.735 232 c CB -1.337 41.029 42.510 -0.240 0.000 2.031 232 c HN 0.903 nan 8.230 nan 0.000 0.474 233 A N 0.297 122.800 122.820 -0.528 0.000 1.948 233 A HA -0.148 4.173 4.320 0.001 0.000 0.220 233 A C 2.243 179.830 177.584 0.005 0.000 1.177 233 A CA 2.522 54.414 52.037 -0.242 0.000 0.636 233 A CB -0.642 18.344 19.000 -0.023 0.000 0.815 233 A HN 0.433 nan 8.150 nan 0.000 0.449 234 V N -1.018 118.869 119.914 -0.045 0.000 2.725 234 V HA -0.115 4.005 4.120 0.001 0.000 0.247 234 V C 2.469 178.462 176.094 -0.168 0.000 1.058 234 V CA 1.587 63.901 62.300 0.024 0.000 1.080 234 V CB -0.490 31.346 31.823 0.022 0.000 0.713 234 V HN 0.545 nan 8.190 nan 0.000 0.465 235 M N -0.750 118.615 119.600 -0.391 0.000 2.229 235 M HA -0.036 4.445 4.480 0.001 0.000 0.264 235 M C 1.097 176.889 176.300 -0.847 0.000 1.063 235 M CA 2.012 56.875 55.300 -0.727 0.000 1.114 235 M CB 0.005 31.915 32.600 -1.151 0.000 1.387 235 M HN 0.385 nan 8.290 nan 0.000 0.420 236 F N -0.683 119.219 119.950 -0.080 0.000 2.724 236 F HA 0.263 4.790 4.527 0.001 0.000 0.310 236 F C 0.084 175.845 175.800 -0.066 0.000 1.107 236 F CA -0.661 57.309 58.000 -0.050 0.000 1.218 236 F CB -0.399 38.636 39.000 0.057 0.000 1.042 236 F HN 0.016 nan 8.300 nan 0.000 0.540 237 Q N 0.981 120.766 119.800 -0.024 0.000 2.439 237 Q HA -0.064 4.276 4.340 0.001 0.000 0.361 237 Q C 0.378 176.429 176.000 0.085 0.000 1.408 237 Q CA 0.790 56.473 55.803 -0.200 0.000 1.052 237 Q CB -1.455 26.992 28.738 -0.484 0.000 1.233 237 Q HN 0.683 nan 8.270 nan 0.000 0.347 238 G N -1.122 107.881 108.800 0.338 0.000 2.561 238 G HA2 0.832 4.792 3.960 0.001 0.000 0.310 238 G HA3 0.832 4.792 3.960 0.001 0.000 0.310 238 G C -1.915 173.203 174.900 0.363 0.000 1.292 238 G CA -0.217 45.103 45.100 0.367 0.000 0.811 238 G HN 0.666 nan 8.290 nan 0.000 0.482 239 A N -0.944 121.991 122.820 0.192 0.000 2.486 239 A HA 0.889 5.209 4.320 0.001 0.000 0.300 239 A C -1.356 176.010 177.584 -0.363 0.000 1.048 239 A CA -0.423 51.486 52.037 -0.213 0.000 0.696 239 A CB 1.410 19.925 19.000 -0.808 0.000 1.278 239 A HN 1.332 nan 8.150 nan 0.000 0.405 240 W N 1.451 121.929 121.300 -1.371 0.000 2.882 240 W HA 0.271 4.932 4.660 0.001 0.000 0.382 240 W C -1.353 174.495 176.519 -1.118 0.000 1.143 240 W CA -0.750 55.827 57.345 -1.280 0.000 1.155 240 W CB 0.718 29.309 29.460 -1.448 0.000 1.466 240 W HN 0.761 nan 8.180 nan 0.000 0.570 241 W N 4.060 125.076 121.300 -0.473 0.000 1.518 241 W HA 0.173 4.833 4.660 0.001 0.000 0.426 241 W C -0.545 176.119 176.519 0.241 0.000 0.675 241 W CA -0.311 56.998 57.345 -0.059 0.000 1.936 241 W CB -1.079 28.373 29.460 -0.014 0.000 1.749 241 W HN 0.047 nan 8.180 nan 0.000 0.247 242 Y N 1.603 122.176 120.300 0.455 0.000 2.459 242 Y HA -0.050 4.501 4.550 0.001 0.000 0.349 242 Y C 1.355 177.527 175.900 0.452 0.000 1.266 242 Y CA 0.956 59.383 58.100 0.546 0.000 1.483 242 Y CB 0.887 39.562 38.460 0.359 0.000 1.362 242 Y HN 0.124 nan 8.280 nan 0.000 0.628 243 K N 0.062 120.836 120.400 0.623 0.000 2.788 243 K HA 0.215 4.536 4.320 0.001 0.000 0.247 243 K C -0.288 176.496 176.600 0.308 0.000 1.667 243 K CA -0.038 56.459 56.287 0.349 0.000 0.923 243 K CB 0.469 33.066 32.500 0.163 0.000 2.066 243 K HN 0.488 nan 8.250 nan 0.000 0.357 244 N N -0.169 118.734 118.700 0.339 0.000 2.604 244 N HA 0.210 4.950 4.740 0.001 0.000 0.284 244 N C -0.982 174.672 175.510 0.241 0.000 1.716 244 N CA -0.114 53.091 53.050 0.259 0.000 0.859 244 N CB 0.267 38.863 38.487 0.181 0.000 1.403 244 N HN 0.317 nan 8.380 nan 0.000 0.501 245 c N -0.840 117.885 118.600 0.208 0.000 2.485 245 c HA 0.359 4.929 4.570 0.001 0.000 0.445 245 c C 0.280 174.716 174.090 0.577 0.000 1.404 245 c CA -0.033 56.521 56.329 0.375 0.000 2.577 245 c CB -0.306 42.451 42.510 0.411 0.000 2.780 245 c HN 0.672 nan 8.230 nan 0.000 0.574 246 H N -0.791 118.413 119.070 0.223 0.000 3.016 246 H HA 0.349 4.905 4.556 0.001 0.000 0.362 246 H C -0.315 174.943 175.328 -0.117 0.000 1.233 246 H CA 0.349 56.581 56.048 0.307 0.000 1.124 246 H CB 1.147 31.136 29.762 0.377 0.000 1.850 246 H HN 0.126 nan 8.280 nan 0.000 0.549 247 T N -1.020 113.555 114.554 0.034 0.000 2.985 247 T HA 0.197 4.548 4.350 0.001 0.000 0.254 247 T C 0.401 175.050 174.700 -0.085 0.000 1.021 247 T CA 0.382 62.370 62.100 -0.187 0.000 0.957 247 T CB -0.181 68.365 68.868 -0.536 0.000 1.047 247 T HN 0.663 nan 8.240 nan 0.000 0.511 248 S N 0.759 116.516 115.700 0.095 0.000 2.549 248 S HA 0.715 5.186 4.470 0.001 0.000 0.280 248 S C -1.096 172.937 174.600 -0.944 0.000 1.109 248 S CA -0.813 57.190 58.200 -0.328 0.000 0.905 248 S CB 1.913 64.863 63.200 -0.416 0.000 1.081 248 S HN 0.133 nan 8.310 nan 0.000 0.477 249 N N 1.536 119.608 118.700 -1.046 0.000 2.666 249 N HA 0.281 5.021 4.740 0.001 0.000 0.253 249 N C -0.344 174.654 175.510 -0.853 0.000 1.621 249 N CA -0.259 51.986 53.050 -1.341 0.000 0.785 249 N CB 0.204 37.969 38.487 -1.204 0.000 1.332 249 N HN 0.472 nan 8.380 nan 0.000 0.514 250 L N 0.228 120.805 121.223 -1.076 0.000 2.376 250 L HA 0.231 4.571 4.340 0.001 0.000 0.219 250 L C 0.954 177.717 176.870 -0.179 0.000 1.133 250 L CA 0.914 55.543 54.840 -0.351 0.000 0.816 250 L CB -0.395 41.664 42.059 0.000 0.000 0.933 250 L HN 0.381 nan 8.230 nan 0.000 0.449 251 N N -0.271 118.335 118.700 -0.157 0.000 2.295 251 N HA 0.132 4.873 4.740 0.001 0.000 0.221 251 N C 0.812 176.376 175.510 0.090 0.000 1.129 251 N CA 0.258 53.358 53.050 0.084 0.000 0.836 251 N CB 0.239 38.962 38.487 0.394 0.000 1.040 251 N HN 0.213 nan 8.380 nan 0.000 0.494 252 G N -0.164 108.613 108.800 -0.039 0.000 2.525 252 G HA2 0.244 4.205 3.960 0.001 0.000 0.287 252 G HA3 0.244 4.205 3.960 0.001 0.000 0.287 252 G C 0.281 175.202 174.900 0.035 0.000 1.350 252 G CA -0.525 44.580 45.100 0.007 0.000 1.039 252 G HN 0.035 nan 8.290 nan 0.000 0.513 253 R N -0.994 119.505 120.500 -0.001 0.000 2.623 253 R HA -0.018 4.322 4.340 0.001 0.000 0.271 253 R C -0.930 175.392 176.300 0.037 0.000 1.043 253 R CA -0.168 55.941 56.100 0.015 0.000 1.083 253 R CB 0.218 30.481 30.300 -0.062 0.000 0.974 253 R HN 0.509 nan 8.270 nan 0.000 0.436 254 Y N 3.680 123.975 120.300 -0.008 0.000 2.636 254 Y HA 0.092 4.642 4.550 0.001 0.000 0.341 254 Y C 0.877 176.776 175.900 -0.002 0.000 1.169 254 Y CA 0.087 58.199 58.100 0.020 0.000 1.498 254 Y CB -0.160 38.340 38.460 0.066 0.000 1.362 254 Y HN 0.480 nan 8.280 nan 0.000 0.494 255 L N 4.137 125.240 121.223 -0.199 0.000 2.607 255 L HA 0.208 4.548 4.340 0.001 0.000 0.228 255 L C 0.376 177.098 176.870 -0.248 0.000 1.123 255 L CA 0.029 54.750 54.840 -0.198 0.000 0.890 255 L CB -0.150 41.707 42.059 -0.336 0.000 1.103 255 L HN 0.519 nan 8.230 nan 0.000 0.468 256 R N 0.892 121.170 120.500 -0.371 0.000 2.958 256 R HA -0.128 4.212 4.340 0.001 0.000 0.277 256 R C 0.625 176.398 176.300 -0.878 0.000 0.940 256 R CA 0.244 55.959 56.100 -0.642 0.000 0.664 256 R CB -2.127 27.887 30.300 -0.476 0.000 1.551 256 R HN 0.593 nan 8.270 nan 0.000 0.455 257 G N -0.141 108.147 108.800 -0.853 0.000 2.488 257 G HA2 -0.355 3.605 3.960 0.001 0.000 0.237 257 G HA3 -0.355 3.605 3.960 0.001 0.000 0.237 257 G C -0.041 174.190 174.900 -1.116 0.000 1.209 257 G CA -0.067 44.263 45.100 -1.285 0.000 0.929 257 G HN 0.991 nan 8.290 nan 0.000 0.578 258 T N -0.714 113.403 114.554 -0.728 0.000 2.901 258 T HA 0.571 4.921 4.350 0.001 0.000 0.301 258 T C 0.049 174.612 174.700 -0.227 0.000 1.012 258 T CA 0.888 62.773 62.100 -0.359 0.000 1.135 258 T CB 1.008 69.808 68.868 -0.112 0.000 0.936 258 T HN 1.847 nan 8.240 nan 0.000 0.539 259 H N -0.202 118.791 119.070 -0.127 0.000 2.806 259 H HA 0.674 5.231 4.556 0.001 0.000 0.367 259 H C 1.028 176.351 175.328 -0.010 0.000 1.136 259 H CA -0.888 55.109 56.048 -0.084 0.000 1.178 259 H CB 1.151 30.856 29.762 -0.094 0.000 1.718 259 H HN 0.567 nan 8.280 nan 0.000 0.540 260 G N 1.460 110.324 108.800 0.107 0.000 2.421 260 G HA2 -0.175 3.785 3.960 0.001 0.000 0.216 260 G HA3 -0.175 3.785 3.960 0.001 0.000 0.216 260 G C 0.326 175.331 174.900 0.174 0.000 1.171 260 G CA 0.502 45.656 45.100 0.090 0.000 0.775 260 G HN 0.876 nan 8.290 nan 0.000 0.543 261 S N -0.153 115.681 115.700 0.222 0.000 2.559 261 S HA 0.213 4.684 4.470 0.001 0.000 0.282 261 S C -0.380 174.462 174.600 0.404 0.000 1.336 261 S CA -0.612 57.733 58.200 0.242 0.000 1.037 261 S CB 0.771 64.049 63.200 0.131 0.000 0.853 261 S HN 0.252 nan 8.310 nan 0.000 0.523 262 F N 2.450 122.507 119.950 0.178 0.000 2.405 262 F HA 0.520 5.048 4.527 0.001 0.000 0.355 262 F C 0.902 176.873 175.800 0.285 0.000 1.121 262 F CA -0.732 57.383 58.000 0.191 0.000 1.112 262 F CB 0.046 39.107 39.000 0.103 0.000 1.126 262 F HN 1.135 nan 8.300 nan 0.000 0.481 263 A N 4.645 127.306 122.820 -0.266 0.000 2.748 263 A HA -0.327 3.994 4.320 0.001 0.000 0.297 263 A C 0.708 178.327 177.584 0.058 0.000 1.508 263 A CA 1.413 53.277 52.037 -0.289 0.000 0.799 263 A CB -2.518 15.705 19.000 -1.294 0.000 1.011 263 A HN 1.007 nan 8.150 nan 0.000 0.500 264 N N -0.885 117.883 118.700 0.113 0.000 2.197 264 N HA 0.332 5.072 4.740 0.001 0.000 0.228 264 N C 0.537 175.977 175.510 -0.116 0.000 1.212 264 N CA 0.843 53.937 53.050 0.074 0.000 0.883 264 N CB -0.253 38.279 38.487 0.075 0.000 1.107 264 N HN 0.715 nan 8.380 nan 0.000 0.519 265 G N 0.416 109.087 108.800 -0.215 0.000 2.702 265 G HA2 0.537 4.498 3.960 0.001 0.000 0.254 265 G HA3 0.537 4.498 3.960 0.001 0.000 0.254 265 G C -0.374 174.486 174.900 -0.067 0.000 1.380 265 G CA -0.873 44.072 45.100 -0.257 0.000 1.042 265 G HN 0.163 nan 8.290 nan 0.000 0.557 266 I N 2.197 122.757 120.570 -0.016 0.000 2.270 266 I HA 0.109 4.279 4.170 0.001 0.000 0.300 266 I C -0.530 175.710 176.117 0.205 0.000 1.186 266 I CA -0.216 61.114 61.300 0.050 0.000 1.431 266 I CB -0.518 37.525 38.000 0.070 0.000 1.485 266 I HN 0.083 nan 8.210 nan 0.000 0.650 267 N N 5.483 124.258 118.700 0.125 0.000 2.372 267 N HA 0.273 5.013 4.740 0.001 0.000 0.291 267 N C -1.312 174.347 175.510 0.248 0.000 1.024 267 N CA -0.467 52.714 53.050 0.219 0.000 0.873 267 N CB 2.281 40.875 38.487 0.178 0.000 1.206 267 N HN 0.511 nan 8.380 nan 0.000 0.486 268 W N 4.115 125.507 121.300 0.154 0.000 2.338 268 W HA 0.199 4.859 4.660 0.001 0.000 0.315 268 W C 1.113 177.604 176.519 -0.046 0.000 1.005 268 W CA -0.666 56.729 57.345 0.082 0.000 1.380 268 W CB 1.020 30.579 29.460 0.166 0.000 1.235 268 W HN 0.672 nan 8.180 nan 0.000 0.409 269 K N 1.858 122.017 120.400 -0.402 0.000 2.001 269 K HA -0.288 4.033 4.320 0.001 0.000 0.223 269 K C 1.835 178.259 176.600 -0.294 0.000 1.055 269 K CA 2.990 58.936 56.287 -0.568 0.000 0.965 269 K CB -0.435 31.665 32.500 -0.666 0.000 0.730 269 K HN 0.445 nan 8.250 nan 0.000 0.449 270 S N -0.808 114.755 115.700 -0.228 0.000 2.547 270 S HA -0.013 4.457 4.470 0.001 0.000 0.235 270 S C 1.657 176.334 174.600 0.129 0.000 0.980 270 S CA 0.662 58.828 58.200 -0.057 0.000 0.941 270 S CB -0.053 63.107 63.200 -0.065 0.000 0.763 270 S HN 0.519 nan 8.310 nan 0.000 0.532 271 G N 1.603 110.594 108.800 0.319 0.000 2.655 271 G HA2 0.184 4.144 3.960 0.001 0.000 0.217 271 G HA3 0.184 4.144 3.960 0.001 0.000 0.217 271 G C 1.010 176.000 174.900 0.149 0.000 1.279 271 G CA -0.145 45.188 45.100 0.388 0.000 0.870 271 G HN 0.488 nan 8.290 nan 0.000 0.560 272 K N 0.080 120.521 120.400 0.069 0.000 2.619 272 K HA 0.401 4.721 4.320 0.001 0.000 0.201 272 K C 0.444 176.993 176.600 -0.086 0.000 1.090 272 K CA 0.287 56.481 56.287 -0.155 0.000 1.063 272 K CB 1.320 33.486 32.500 -0.556 0.000 0.810 272 K HN 0.635 nan 8.250 nan 0.000 0.506 273 G N 0.630 109.387 108.800 -0.072 0.000 2.760 273 G HA2 -0.316 3.645 3.960 0.001 0.000 0.246 273 G HA3 -0.316 3.645 3.960 0.001 0.000 0.246 273 G C -0.106 174.729 174.900 -0.109 0.000 1.359 273 G CA -0.501 44.520 45.100 -0.131 0.000 0.861 273 G HN 0.219 nan 8.290 nan 0.000 0.541 274 Y N 0.790 121.101 120.300 0.018 0.000 2.529 274 Y HA 0.189 4.739 4.550 0.001 0.000 0.290 274 Y C 2.333 178.228 175.900 -0.008 0.000 1.177 274 Y CA 0.966 59.056 58.100 -0.016 0.000 1.305 274 Y CB 0.337 38.765 38.460 -0.055 0.000 1.047 274 Y HN 0.419 nan 8.280 nan 0.000 0.522 275 N N -1.286 117.421 118.700 0.012 0.000 2.238 275 N HA 0.004 4.744 4.740 0.001 0.000 0.235 275 N C -1.249 173.847 175.510 -0.690 0.000 1.209 275 N CA 0.140 52.930 53.050 -0.433 0.000 0.879 275 N CB 0.624 39.007 38.487 -0.173 0.000 1.136 275 N HN 0.162 nan 8.380 nan 0.000 0.517 276 Y N 0.815 120.900 120.300 -0.357 0.000 2.373 276 Y HA 0.351 4.902 4.550 0.001 0.000 0.336 276 Y C -0.725 175.170 175.900 -0.007 0.000 0.979 276 Y CA -0.970 57.008 58.100 -0.204 0.000 1.080 276 Y CB 1.619 39.934 38.460 -0.242 0.000 1.190 276 Y HN -0.231 nan 8.280 nan 0.000 0.446 277 S N 6.143 121.818 115.700 -0.041 0.000 2.438 277 S HA 0.440 4.910 4.470 0.001 0.000 0.316 277 S C -1.009 173.636 174.600 0.076 0.000 1.084 277 S CA -0.368 57.860 58.200 0.048 0.000 1.107 277 S CB -0.108 63.050 63.200 -0.070 0.000 0.981 277 S HN 0.568 nan 8.310 nan 0.000 0.466 278 Y N 3.172 123.604 120.300 0.218 0.000 2.607 278 Y HA 0.093 4.643 4.550 0.001 0.000 0.348 278 Y C 1.784 177.574 175.900 -0.185 0.000 1.261 278 Y CA 0.363 58.542 58.100 0.132 0.000 1.480 278 Y CB 0.547 39.018 38.460 0.018 0.000 1.358 278 Y HN 0.691 nan 8.280 nan 0.000 0.630 279 K N 0.192 120.332 120.400 -0.433 0.000 2.186 279 K HA 0.126 4.446 4.320 0.001 0.000 0.202 279 K C -0.669 175.852 176.600 -0.131 0.000 1.052 279 K CA 0.778 56.584 56.287 -0.802 0.000 0.965 279 K CB 0.246 31.918 32.500 -1.380 0.000 0.746 279 K HN 0.412 nan 8.250 nan 0.000 0.457 280 V N 0.593 120.456 119.914 -0.085 0.000 2.760 280 V HA 0.283 4.403 4.120 0.001 0.000 0.309 280 V C -1.277 174.765 176.094 -0.087 0.000 1.077 280 V CA -0.903 61.372 62.300 -0.041 0.000 0.910 280 V CB 1.712 33.492 31.823 -0.073 0.000 1.008 280 V HN 0.188 nan 8.190 nan 0.000 0.424 281 S N 4.142 119.787 115.700 -0.091 0.000 2.571 281 S HA 0.715 5.186 4.470 0.001 0.000 0.284 281 S C -1.258 173.227 174.600 -0.190 0.000 1.128 281 S CA -0.546 57.556 58.200 -0.164 0.000 0.970 281 S CB 1.690 64.819 63.200 -0.119 0.000 1.039 281 S HN 0.783 nan 8.310 nan 0.000 0.485 282 E N 3.706 123.758 120.200 -0.246 0.000 2.278 282 E HA 0.377 4.727 4.350 0.001 0.000 0.272 282 E C -1.240 175.131 176.600 -0.382 0.000 0.890 282 E CA -0.453 55.761 56.400 -0.310 0.000 0.770 282 E CB 2.153 31.689 29.700 -0.274 0.000 1.212 282 E HN 0.664 nan 8.360 nan 0.000 0.415 283 M N 3.730 123.002 119.600 -0.546 0.000 2.181 283 M HA 0.400 4.880 4.480 0.001 0.000 0.323 283 M C -0.514 175.208 176.300 -0.964 0.000 1.004 283 M CA -0.646 54.237 55.300 -0.696 0.000 0.941 283 M CB 1.382 33.508 32.600 -0.791 0.000 1.579 283 M HN 0.307 nan 8.290 nan 0.000 0.427 284 K N 1.930 122.034 120.400 -0.493 0.000 2.482 284 K HA 0.876 5.197 4.320 0.001 0.000 0.257 284 K C -1.074 175.628 176.600 0.169 0.000 0.969 284 K CA -0.950 55.230 56.287 -0.178 0.000 0.842 284 K CB 2.453 34.840 32.500 -0.188 0.000 1.359 284 K HN 0.537 nan 8.250 nan 0.000 0.441 285 V N -1.825 118.306 119.914 0.363 0.000 3.046 285 V HA 0.792 4.912 4.120 0.001 0.000 0.316 285 V C -0.914 175.388 176.094 0.347 0.000 1.104 285 V CA -1.008 61.528 62.300 0.394 0.000 1.006 285 V CB 1.811 33.782 31.823 0.246 0.000 1.058 285 V HN 1.007 nan 8.190 nan 0.000 0.440 286 R N 1.820 122.388 120.500 0.114 0.000 2.678 286 R HA 0.432 4.772 4.340 0.001 0.000 0.267 286 R C -3.223 172.967 176.300 -0.183 0.000 1.173 286 R CA -1.301 54.649 56.100 -0.251 0.000 1.061 286 R CB 2.536 32.235 30.300 -1.002 0.000 1.262 286 R HN 0.651 nan 8.270 nan 0.000 0.427 287 P HA -0.023 nan 4.420 nan 0.000 0.260 287 P C -0.728 176.498 177.300 -0.122 0.000 1.172 287 P CA 0.424 63.466 63.100 -0.097 0.000 0.760 287 P CB 0.858 32.500 31.700 -0.097 0.000 0.773 288 A N 0.000 122.782 122.820 -0.064 0.000 2.254 288 A HA 0.000 4.320 4.320 0.001 0.000 0.244 288 A CA 0.000 52.003 52.037 -0.057 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