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 4sbv_1_A DATA FIRST_RESID 62 DATA SEQUENCE SSMDVTILSH CELSTELAVT VTIVVTSELV MPFTVGTWLR GVAQNWSKYA DATA SEQUENCE WVAIRYTYLP SCPTTTSGAI HMGFQYDMAD TLPVSVNQLS NLKGYVTGPV DATA SEQUENCE WEGQSGLcFV NNTKcPDTSR AITIALDTNE VSEKRYPFKT ATDYATAVGV DATA SEQUENCE NANIGNILVP ARLVTAMEGG SSKTAVNTGR LYASYTIRLI EPIAAALNL 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 62 S HA 0.000 nan 4.470 nan 0.000 0.327 62 S C 0.000 174.611 174.600 0.019 0.000 1.055 62 S CA 0.000 58.208 58.200 0.013 0.000 1.107 62 S CB 0.000 63.206 63.200 0.009 0.000 0.593 63 S N 4.752 120.468 115.700 0.027 0.000 2.545 63 S HA 0.503 4.973 4.470 0.000 0.000 0.259 63 S C -0.028 174.600 174.600 0.046 0.000 1.092 63 S CA -0.682 57.544 58.200 0.043 0.000 1.054 63 S CB 1.126 64.355 63.200 0.048 0.000 1.146 63 S HN 0.709 nan 8.310 nan 0.000 0.447 64 M N 1.302 120.934 119.600 0.054 0.000 2.953 64 M HA 0.389 4.869 4.480 0.000 0.000 0.166 64 M C -0.079 176.263 176.300 0.070 0.000 2.045 64 M CA -0.005 55.327 55.300 0.052 0.000 1.492 64 M CB -0.390 32.235 32.600 0.041 0.000 1.172 64 M HN 0.364 nan 8.290 nan 0.000 0.615 65 D N 0.355 120.802 120.400 0.078 0.000 2.479 65 D HA 0.252 4.892 4.640 0.000 0.000 0.216 65 D C 0.100 176.484 176.300 0.140 0.000 1.110 65 D CA 0.372 54.433 54.000 0.101 0.000 0.841 65 D CB 1.925 42.773 40.800 0.078 0.000 1.040 65 D HN 0.038 nan 8.370 nan 0.000 0.505 66 V N 1.579 121.551 119.914 0.097 0.000 2.472 66 V HA 0.316 4.436 4.120 0.000 0.000 0.290 66 V C 0.063 176.192 176.094 0.060 0.000 1.037 66 V CA 0.069 62.410 62.300 0.068 0.000 0.908 66 V CB 1.882 33.721 31.823 0.026 0.000 0.985 66 V HN -0.027 nan 8.190 nan 0.000 0.454 67 T N 6.182 120.734 114.554 -0.004 0.000 2.824 67 T HA 0.622 4.972 4.350 0.000 0.000 0.282 67 T C -0.469 174.137 174.700 -0.157 0.000 0.993 67 T CA -0.240 61.829 62.100 -0.052 0.000 0.967 67 T CB 1.109 69.945 68.868 -0.053 0.000 0.960 67 T HN 0.334 nan 8.240 nan 0.000 0.441 68 I N 4.628 125.153 120.570 -0.076 0.000 2.530 68 I HA 0.668 4.838 4.170 0.000 0.000 0.297 68 I C -0.860 175.236 176.117 -0.035 0.000 1.011 68 I CA -1.147 60.115 61.300 -0.064 0.000 1.107 68 I CB 1.816 39.804 38.000 -0.019 0.000 1.285 68 I HN 0.550 nan 8.210 nan 0.000 0.436 69 L N 2.890 124.109 121.223 -0.007 0.000 2.582 69 L HA 0.673 5.013 4.340 0.000 0.000 0.257 69 L C -1.122 175.808 176.870 0.099 0.000 0.974 69 L CA -0.331 54.541 54.840 0.052 0.000 0.851 69 L CB 2.193 44.309 42.059 0.095 0.000 1.424 69 L HN 0.333 nan 8.230 nan 0.000 0.412 70 S N 0.440 116.171 115.700 0.051 0.000 2.532 70 S HA 0.822 5.292 4.470 0.000 0.000 0.299 70 S C -1.242 173.288 174.600 -0.118 0.000 1.105 70 S CA -0.434 57.746 58.200 -0.033 0.000 1.018 70 S CB 1.012 64.175 63.200 -0.061 0.000 1.021 70 S HN 0.886 nan 8.310 nan 0.000 0.483 71 H N 0.075 118.776 119.070 -0.615 0.000 2.942 71 H HA 0.718 5.274 4.556 0.000 0.000 0.316 71 H C -1.567 173.202 175.328 -0.931 0.000 1.323 71 H CA -1.033 54.570 56.048 -0.742 0.000 1.144 71 H CB 1.607 31.010 29.762 -0.598 0.000 1.866 71 H HN 0.743 nan 8.280 nan 0.000 0.545 72 C N 2.610 121.275 119.300 -1.057 0.000 2.716 72 C HA 0.631 5.091 4.460 0.000 0.000 0.366 72 C C -1.237 173.328 174.990 -0.710 0.000 1.073 72 C CA 0.006 58.609 59.018 -0.692 0.000 1.260 72 C CB -0.302 27.221 27.740 -0.361 0.000 1.755 72 C HN 0.911 nan 8.230 nan 0.000 0.475 73 E N 3.547 123.590 120.200 -0.262 0.000 2.421 73 E HA 0.581 4.931 4.350 0.000 0.000 0.265 73 E C -1.632 175.057 176.600 0.147 0.000 0.990 73 E CA -0.980 55.375 56.400 -0.075 0.000 0.874 73 E CB 1.201 30.846 29.700 -0.091 0.000 1.646 73 E HN 0.471 nan 8.360 nan 0.000 0.451 74 L N 1.168 122.439 121.223 0.080 0.000 2.265 74 L HA 0.353 4.693 4.340 0.000 0.000 0.288 74 L C 0.616 177.445 176.870 -0.067 0.000 1.058 74 L CA 0.249 55.017 54.840 -0.121 0.000 0.809 74 L CB 1.519 43.469 42.059 -0.182 0.000 1.179 74 L HN 0.683 nan 8.230 nan 0.000 0.429 75 S N 2.606 118.267 115.700 -0.066 0.000 2.421 75 S HA 0.171 4.641 4.470 0.000 0.000 0.224 75 S C 0.639 175.214 174.600 -0.041 0.000 1.035 75 S CA 0.815 59.031 58.200 0.027 0.000 0.953 75 S CB 0.036 63.346 63.200 0.184 0.000 0.810 75 S HN 0.904 nan 8.310 nan 0.000 0.497 76 T N 0.460 114.945 114.554 -0.115 0.000 2.726 76 T HA 0.251 4.601 4.350 0.000 0.000 0.314 76 T C -2.601 172.020 174.700 -0.131 0.000 1.836 76 T CA -0.805 61.233 62.100 -0.104 0.000 0.999 76 T CB 1.064 69.891 68.868 -0.069 0.000 1.800 76 T HN 0.348 nan 8.240 nan 0.000 0.507 77 E N 2.140 122.286 120.200 -0.090 0.000 2.221 77 E HA 0.750 5.100 4.350 0.000 0.000 0.268 77 E C -1.168 175.418 176.600 -0.023 0.000 0.933 77 E CA -0.994 55.362 56.400 -0.074 0.000 0.809 77 E CB 2.019 31.678 29.700 -0.068 0.000 1.190 77 E HN 0.385 nan 8.360 nan 0.000 0.406 78 L N -0.011 121.223 121.223 0.018 0.000 2.327 78 L HA 0.873 5.213 4.340 0.000 0.000 0.258 78 L C -0.758 176.147 176.870 0.059 0.000 1.024 78 L CA -0.966 53.901 54.840 0.045 0.000 0.825 78 L CB 1.904 44.008 42.059 0.074 0.000 1.386 78 L HN 0.761 nan 8.230 nan 0.000 0.417 79 A N 0.144 122.989 122.820 0.042 0.000 2.549 79 A HA 0.871 5.191 4.320 0.000 0.000 0.297 79 A C -1.018 176.585 177.584 0.031 0.000 1.061 79 A CA -0.736 51.325 52.037 0.041 0.000 0.690 79 A CB 1.696 20.712 19.000 0.027 0.000 1.287 79 A HN 0.646 nan 8.150 nan 0.000 0.402 80 V N 0.428 120.363 119.914 0.035 0.000 2.617 80 V HA 0.857 4.977 4.120 0.000 0.000 0.298 80 V C 0.531 176.637 176.094 0.020 0.000 1.048 80 V CA 0.169 62.485 62.300 0.026 0.000 0.964 80 V CB 0.741 32.587 31.823 0.038 0.000 1.004 80 V HN 1.275 nan 8.190 nan 0.000 0.466 81 T N -0.154 114.407 114.554 0.012 0.000 2.678 81 T HA 0.511 4.861 4.350 0.000 0.000 0.260 81 T C 1.106 175.812 174.700 0.009 0.000 0.932 81 T CA 0.099 62.205 62.100 0.009 0.000 1.043 81 T CB 1.277 70.147 68.868 0.003 0.000 1.413 81 T HN 1.046 nan 8.240 nan 0.000 0.568 82 V N -1.008 118.909 119.914 0.006 0.000 2.591 82 V HA 0.197 4.317 4.120 0.000 0.000 0.249 82 V C 1.247 177.341 176.094 0.000 0.000 1.053 82 V CA 1.264 63.568 62.300 0.005 0.000 1.068 82 V CB -1.798 30.027 31.823 0.004 0.000 0.689 82 V HN 1.123 nan 8.190 nan 0.000 0.462 83 T N -0.931 113.620 114.554 -0.005 0.000 2.922 83 T HA 0.737 5.087 4.350 0.000 0.000 0.281 83 T C -0.444 174.243 174.700 -0.021 0.000 1.005 83 T CA -0.691 61.402 62.100 -0.013 0.000 0.982 83 T CB 1.921 70.781 68.868 -0.013 0.000 1.158 83 T HN 0.158 nan 8.240 nan 0.000 0.566 84 I N 1.035 121.586 120.570 -0.033 0.000 2.359 84 I HA 0.478 4.648 4.170 0.000 0.000 0.294 84 I C -0.674 175.416 176.117 -0.046 0.000 0.987 84 I CA -0.827 60.443 61.300 -0.050 0.000 1.225 84 I CB 1.694 39.652 38.000 -0.071 0.000 1.366 84 I HN 0.396 nan 8.210 nan 0.000 0.466 85 V N 6.595 126.480 119.914 -0.048 0.000 2.487 85 V HA 0.492 4.612 4.120 0.000 0.000 0.298 85 V C -0.236 175.826 176.094 -0.053 0.000 1.028 85 V CA -0.800 61.475 62.300 -0.042 0.000 0.860 85 V CB 1.824 33.630 31.823 -0.029 0.000 0.991 85 V HN 0.387 nan 8.190 nan 0.000 0.427 86 V N 4.133 124.016 119.914 -0.052 0.000 2.384 86 V HA 0.606 4.726 4.120 0.000 0.000 0.287 86 V C 0.310 176.373 176.094 -0.051 0.000 1.020 86 V CA -0.057 62.207 62.300 -0.059 0.000 0.850 86 V CB 1.981 33.767 31.823 -0.062 0.000 0.987 86 V HN 1.074 nan 8.190 nan 0.000 0.436 87 T N 2.410 116.928 114.554 -0.060 0.000 2.905 87 T HA 0.802 5.152 4.350 0.000 0.000 0.283 87 T C -0.231 174.421 174.700 -0.079 0.000 1.031 87 T CA -0.764 61.300 62.100 -0.060 0.000 1.002 87 T CB 1.855 70.687 68.868 -0.061 0.000 1.200 87 T HN 0.806 nan 8.240 nan 0.000 0.560 88 S N 0.032 115.686 115.700 -0.077 0.000 2.533 88 S HA 0.668 5.138 4.470 0.000 0.000 0.271 88 S C -1.865 172.678 174.600 -0.096 0.000 1.143 88 S CA -0.942 57.200 58.200 -0.096 0.000 0.891 88 S CB 2.184 65.346 63.200 -0.064 0.000 1.105 88 S HN 0.504 nan 8.310 nan 0.000 0.468 89 E N 1.818 121.935 120.200 -0.138 0.000 2.234 89 E HA 0.485 4.835 4.350 0.000 0.000 0.266 89 E C -0.730 175.810 176.600 -0.101 0.000 0.877 89 E CA -0.613 55.712 56.400 -0.125 0.000 0.758 89 E CB 1.912 31.501 29.700 -0.184 0.000 1.170 89 E HN 0.731 nan 8.360 nan 0.000 0.415 90 L N 1.365 122.547 121.223 -0.068 0.000 2.417 90 L HA 0.251 4.591 4.340 0.000 0.000 0.268 90 L C 0.726 177.615 176.870 0.032 0.000 1.158 90 L CA -0.612 54.191 54.840 -0.063 0.000 0.819 90 L CB 0.789 42.740 42.059 -0.180 0.000 1.112 90 L HN 0.217 nan 8.230 nan 0.000 0.458 91 V N 5.910 125.880 119.914 0.092 0.000 2.220 91 V HA 0.422 4.542 4.120 0.000 0.000 0.265 91 V C -0.179 176.135 176.094 0.368 0.000 1.078 91 V CA -0.341 62.075 62.300 0.193 0.000 0.872 91 V CB 0.534 32.478 31.823 0.200 0.000 1.121 91 V HN 0.755 nan 8.190 nan 0.000 0.460 92 M N 5.848 125.657 119.600 0.350 0.000 2.619 92 M HA 0.707 5.187 4.480 0.000 0.000 0.297 92 M C -2.352 174.125 176.300 0.294 0.000 1.229 92 M CA -1.864 53.667 55.300 0.384 0.000 0.860 92 M CB 2.378 35.117 32.600 0.231 0.000 1.741 92 M HN 0.114 nan 8.290 nan 0.000 0.462 93 P HA -0.154 nan 4.420 nan 0.000 0.215 93 P C 1.388 178.683 177.300 -0.010 0.000 1.157 93 P CA 1.664 64.592 63.100 -0.287 0.000 0.874 93 P CB -0.292 30.814 31.700 -0.989 0.000 0.790 94 F N 1.509 121.505 119.950 0.077 0.000 1.993 94 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 94 F C 1.918 177.794 175.800 0.127 0.000 1.177 94 F CA 2.907 61.073 58.000 0.277 0.000 1.182 94 F CB -1.445 37.786 39.000 0.385 0.000 0.958 94 F HN -0.093 nan 8.300 nan 0.000 0.496 95 T N -1.093 113.645 114.554 0.305 0.000 3.219 95 T HA -0.056 4.294 4.350 0.000 0.000 0.264 95 T C 1.699 176.445 174.700 0.077 0.000 1.178 95 T CA 0.785 62.972 62.100 0.145 0.000 1.057 95 T CB -0.885 68.076 68.868 0.154 0.000 0.919 95 T HN 0.198 nan 8.240 nan 0.000 0.545 96 V N 0.372 120.327 119.914 0.069 0.000 2.599 96 V HA 0.397 4.517 4.120 0.000 0.000 0.245 96 V C 1.464 177.588 176.094 0.050 0.000 1.046 96 V CA 1.282 63.629 62.300 0.077 0.000 1.065 96 V CB -0.146 31.696 31.823 0.031 0.000 0.703 96 V HN 0.785 nan 8.190 nan 0.000 0.464 97 G N -1.341 107.468 108.800 0.013 0.000 2.623 97 G HA2 0.403 4.363 3.960 0.000 0.000 0.290 97 G HA3 0.403 4.363 3.960 0.000 0.000 0.290 97 G C 0.339 175.254 174.900 0.026 0.000 1.437 97 G CA 0.503 45.633 45.100 0.050 0.000 0.798 97 G HN 0.055 nan 8.290 nan 0.000 0.488 98 T N -3.206 111.382 114.554 0.057 0.000 3.088 98 T HA -0.016 4.334 4.350 0.000 0.000 0.259 98 T C 1.549 176.321 174.700 0.121 0.000 1.122 98 T CA 1.265 63.376 62.100 0.018 0.000 1.095 98 T CB -0.061 68.815 68.868 0.013 0.000 0.930 98 T HN 0.489 nan 8.240 nan 0.000 0.508 99 W N 1.105 122.435 121.300 0.050 0.000 2.519 99 W HA 0.293 4.953 4.660 -0.000 0.000 0.313 99 W C 1.944 178.535 176.519 0.121 0.000 1.156 99 W CA 0.212 57.630 57.345 0.123 0.000 1.394 99 W CB -0.424 29.176 29.460 0.234 0.000 1.154 99 W HN 0.097 nan 8.180 nan 0.000 0.498 100 L N 1.727 123.268 121.223 0.529 0.000 2.021 100 L HA -0.312 4.028 4.340 0.000 0.000 0.215 100 L C 2.630 179.473 176.870 -0.044 0.000 1.074 100 L CA 2.677 57.667 54.840 0.250 0.000 0.760 100 L CB -0.964 41.130 42.059 0.058 0.000 0.889 100 L HN 0.150 nan 8.230 nan 0.000 0.433 101 R N 0.132 120.617 120.500 -0.025 0.000 2.140 101 R HA -0.194 4.146 4.340 0.000 0.000 0.250 101 R C 2.004 178.330 176.300 0.045 0.000 1.150 101 R CA 2.190 58.282 56.100 -0.013 0.000 0.966 101 R CB -1.112 29.086 30.300 -0.170 0.000 0.869 101 R HN 0.439 nan 8.270 nan 0.000 0.445 102 G N -0.975 107.782 108.800 -0.072 0.000 2.551 102 G HA2 -0.036 3.924 3.960 0.000 0.000 0.216 102 G HA3 -0.036 3.924 3.960 0.000 0.000 0.216 102 G C 1.251 176.080 174.900 -0.118 0.000 1.137 102 G CA 0.550 45.597 45.100 -0.088 0.000 0.798 102 G HN 0.233 nan 8.290 nan 0.000 0.536 103 V N 1.119 120.894 119.914 -0.231 0.000 2.426 103 V HA 0.087 4.207 4.120 0.000 0.000 0.242 103 V C 3.181 179.356 176.094 0.136 0.000 1.036 103 V CA 1.599 63.800 62.300 -0.166 0.000 1.044 103 V CB -0.458 31.076 31.823 -0.483 0.000 0.688 103 V HN 0.372 nan 8.190 nan 0.000 0.462 104 A N 0.851 123.682 122.820 0.018 0.000 2.019 104 A HA -0.264 4.056 4.320 0.000 0.000 0.219 104 A C 2.182 179.931 177.584 0.274 0.000 1.164 104 A CA 1.749 53.770 52.037 -0.026 0.000 0.644 104 A CB -0.534 18.124 19.000 -0.571 0.000 0.805 104 A HN 0.773 nan 8.150 nan 0.000 0.449 105 Q N -0.248 119.879 119.800 0.545 0.000 2.297 105 Q HA -0.191 4.149 4.340 0.000 0.000 0.208 105 Q C 0.980 177.217 176.000 0.394 0.000 0.981 105 Q CA 1.666 57.924 55.803 0.758 0.000 0.876 105 Q CB -0.713 28.259 28.738 0.388 0.000 0.921 105 Q HN 0.719 nan 8.270 nan 0.000 0.446 106 N N -0.470 118.391 118.700 0.269 0.000 2.571 106 N HA -0.002 4.738 4.740 0.000 0.000 0.189 106 N C -0.856 174.578 175.510 -0.127 0.000 1.154 106 N CA 0.395 53.420 53.050 -0.042 0.000 0.907 106 N CB 0.212 38.505 38.487 -0.325 0.000 0.977 106 N HN 0.286 nan 8.380 nan 0.000 0.449 107 W N -0.996 120.365 121.300 0.102 0.000 2.936 107 W HA 0.276 4.936 4.660 -0.000 0.000 0.338 107 W C 0.621 177.227 176.519 0.144 0.000 1.121 107 W CA -0.849 56.546 57.345 0.083 0.000 1.209 107 W CB 1.549 31.027 29.460 0.030 0.000 1.420 107 W HN -0.168 nan 8.180 nan 0.000 0.516 108 S N 1.013 116.920 115.700 0.346 0.000 2.387 108 S HA -0.102 4.368 4.470 0.000 0.000 0.226 108 S C 0.486 175.255 174.600 0.282 0.000 1.026 108 S CA 1.412 59.773 58.200 0.270 0.000 0.972 108 S CB 0.007 63.311 63.200 0.172 0.000 0.814 108 S HN 0.373 nan 8.310 nan 0.000 0.477 109 K N -0.456 120.101 120.400 0.261 0.000 2.548 109 K HA 0.419 4.739 4.320 0.000 0.000 0.282 109 K C -1.093 175.624 176.600 0.195 0.000 1.006 109 K CA -0.907 55.512 56.287 0.220 0.000 0.892 109 K CB 0.849 33.409 32.500 0.101 0.000 1.499 109 K HN 0.263 nan 8.250 nan 0.000 0.433 110 Y N -2.924 117.318 120.300 -0.097 0.000 2.871 110 Y HA 0.808 5.358 4.550 0.000 0.000 0.331 110 Y C -1.964 173.830 175.900 -0.176 0.000 1.378 110 Y CA -1.040 56.938 58.100 -0.202 0.000 1.079 110 Y CB 0.748 38.978 38.460 -0.384 0.000 1.441 110 Y HN 0.995 nan 8.280 nan 0.000 0.446 111 A N -0.129 122.446 122.820 -0.408 0.000 2.589 111 A HA 0.531 4.851 4.320 0.000 0.000 0.296 111 A C -2.396 175.165 177.584 -0.037 0.000 1.062 111 A CA -0.756 51.077 52.037 -0.340 0.000 0.686 111 A CB 0.636 19.556 19.000 -0.132 0.000 1.282 111 A HN 0.772 nan 8.150 nan 0.000 0.404 112 W N 2.105 123.472 121.300 0.112 0.000 2.356 112 W HA 0.407 5.067 4.660 -0.000 0.000 0.311 112 W C 0.930 177.494 176.519 0.075 0.000 1.328 112 W CA -0.246 57.180 57.345 0.135 0.000 1.251 112 W CB 1.439 30.968 29.460 0.116 0.000 1.280 112 W HN 0.465 nan 8.180 nan 0.000 0.524 113 V N 3.441 123.556 119.914 0.334 0.000 2.992 113 V HA 0.253 4.373 4.120 0.000 0.000 0.250 113 V C 0.799 176.994 176.094 0.169 0.000 1.090 113 V CA 1.113 63.525 62.300 0.186 0.000 1.101 113 V CB -0.339 31.556 31.823 0.120 0.000 0.743 113 V HN 0.584 nan 8.190 nan 0.000 0.468 114 A N -0.503 122.454 122.820 0.228 0.000 2.590 114 A HA 0.745 5.065 4.320 0.000 0.000 0.296 114 A C -1.571 176.066 177.584 0.089 0.000 1.050 114 A CA -0.238 51.866 52.037 0.113 0.000 0.697 114 A CB 1.560 20.593 19.000 0.055 0.000 1.277 114 A HN 0.185 nan 8.150 nan 0.000 0.411 115 I N 0.695 121.216 120.570 -0.082 0.000 2.785 115 I HA 0.781 4.951 4.170 0.000 0.000 0.293 115 I C -1.222 174.764 176.117 -0.219 0.000 1.446 115 I CA -0.303 60.840 61.300 -0.263 0.000 1.028 115 I CB 1.631 39.161 38.000 -0.784 0.000 1.349 115 I HN 0.981 nan 8.210 nan 0.000 0.438 116 R N 5.304 125.620 120.500 -0.307 0.000 2.644 116 R HA 0.348 4.688 4.340 0.000 0.000 0.257 116 R C -2.487 173.655 176.300 -0.264 0.000 1.082 116 R CA -0.550 55.459 56.100 -0.153 0.000 0.927 116 R CB 1.412 31.740 30.300 0.045 0.000 1.258 116 R HN 0.646 nan 8.270 nan 0.000 0.459 117 Y N 1.123 121.474 120.300 0.086 0.000 2.360 117 Y HA 0.468 5.018 4.550 0.000 0.000 0.337 117 Y C 0.180 176.107 175.900 0.045 0.000 1.039 117 Y CA -0.380 57.749 58.100 0.047 0.000 1.109 117 Y CB 2.535 40.978 38.460 -0.028 0.000 1.201 117 Y HN 0.424 nan 8.280 nan 0.000 0.458 118 T N 2.094 116.779 114.554 0.218 0.000 2.893 118 T HA 0.358 4.708 4.350 0.000 0.000 0.291 118 T C -1.813 173.021 174.700 0.223 0.000 1.028 118 T CA -0.868 61.312 62.100 0.132 0.000 0.995 118 T CB 1.455 70.349 68.868 0.043 0.000 1.051 118 T HN 0.485 nan 8.240 nan 0.000 0.470 119 Y N 2.050 122.367 120.300 0.027 0.000 2.393 119 Y HA 0.733 5.283 4.550 -0.000 0.000 0.341 119 Y C -1.799 174.132 175.900 0.051 0.000 0.988 119 Y CA -1.490 56.638 58.100 0.047 0.000 1.078 119 Y CB 1.019 39.459 38.460 -0.033 0.000 1.203 119 Y HN 0.558 nan 8.280 nan 0.000 0.453 120 L N 8.662 129.589 121.223 -0.493 0.000 2.356 120 L HA 0.488 4.828 4.340 0.000 0.000 0.277 120 L C -2.421 174.071 176.870 -0.629 0.000 0.996 120 L CA -2.161 52.463 54.840 -0.360 0.000 0.822 120 L CB 2.383 44.396 42.059 -0.077 0.000 1.256 120 L HN 0.555 nan 8.230 nan 0.000 0.413 121 P HA 0.083 nan 4.420 nan 0.000 0.272 121 P C -0.043 177.203 177.300 -0.089 0.000 1.223 121 P CA -0.173 62.830 63.100 -0.161 0.000 0.784 121 P CB 1.356 33.111 31.700 0.091 0.000 0.923 122 S N -1.262 114.424 115.700 -0.024 0.000 2.684 122 S HA 0.125 4.595 4.470 0.000 0.000 0.268 122 S C 0.831 175.454 174.600 0.038 0.000 1.075 122 S CA -0.302 57.898 58.200 -0.000 0.000 1.184 122 S CB -0.865 62.325 63.200 -0.017 0.000 1.129 122 S HN 0.520 nan 8.310 nan 0.000 0.630 123 C N 3.729 123.075 119.300 0.078 0.000 2.560 123 C HA 0.702 5.162 4.460 0.000 0.000 0.334 123 C C -1.654 173.379 174.990 0.072 0.000 1.404 123 C CA -1.287 57.782 59.018 0.085 0.000 2.410 123 C CB -0.633 27.192 27.740 0.141 0.000 2.268 123 C HN 0.409 nan 8.230 nan 0.000 0.673 124 P HA 0.253 nan 4.420 nan 0.000 0.278 124 P C 0.408 177.680 177.300 -0.046 0.000 1.266 124 P CA -0.104 62.990 63.100 -0.010 0.000 0.807 124 P CB 0.240 31.924 31.700 -0.027 0.000 1.094 125 T N -5.133 109.316 114.554 -0.176 0.000 3.215 125 T HA 0.000 4.350 4.350 0.000 0.000 0.254 125 T C 1.038 175.406 174.700 -0.554 0.000 1.149 125 T CA 0.773 62.578 62.100 -0.492 0.000 1.042 125 T CB -0.969 67.357 68.868 -0.903 0.000 0.966 125 T HN 0.436 nan 8.240 nan 0.000 0.534 126 T N 1.518 115.918 114.554 -0.256 0.000 3.145 126 T HA 0.250 4.600 4.350 0.000 0.000 0.281 126 T C 0.440 175.105 174.700 -0.059 0.000 1.003 126 T CA -0.271 61.729 62.100 -0.166 0.000 0.901 126 T CB -0.149 68.647 68.868 -0.119 0.000 1.112 126 T HN 0.477 nan 8.240 nan 0.000 0.535 127 T N 1.112 115.671 114.554 0.008 0.000 2.754 127 T HA 0.433 4.783 4.350 0.000 0.000 0.286 127 T C -0.019 174.760 174.700 0.132 0.000 0.997 127 T CA -0.447 61.706 62.100 0.089 0.000 0.982 127 T CB 1.121 70.070 68.868 0.134 0.000 1.027 127 T HN 0.017 nan 8.240 nan 0.000 0.529 128 S N 0.566 116.336 115.700 0.117 0.000 2.395 128 S HA 0.671 5.141 4.470 0.000 0.000 0.207 128 S C 0.053 174.715 174.600 0.104 0.000 1.454 128 S CA -0.574 57.696 58.200 0.117 0.000 1.211 128 S CB 0.457 63.700 63.200 0.072 0.000 1.093 128 S HN 1.111 nan 8.310 nan 0.000 0.472 129 G N 1.301 110.169 108.800 0.113 0.000 2.430 129 G HA2 0.732 4.692 3.960 0.000 0.000 0.300 129 G HA3 0.732 4.692 3.960 0.000 0.000 0.300 129 G C -1.976 172.929 174.900 0.008 0.000 1.330 129 G CA -0.045 45.090 45.100 0.059 0.000 0.813 129 G HN 0.828 nan 8.290 nan 0.000 0.487 130 A N -0.593 122.224 122.820 -0.005 0.000 2.549 130 A HA 0.789 5.109 4.320 0.000 0.000 0.297 130 A C -1.060 176.482 177.584 -0.071 0.000 1.061 130 A CA -0.502 51.477 52.037 -0.097 0.000 0.690 130 A CB 1.536 20.510 19.000 -0.042 0.000 1.287 130 A HN 1.598 nan 8.150 nan 0.000 0.402 131 I N 1.376 121.779 120.570 -0.279 0.000 2.676 131 I HA 0.646 4.816 4.170 0.000 0.000 0.309 131 I C -0.734 175.249 176.117 -0.223 0.000 0.990 131 I CA -0.520 60.650 61.300 -0.217 0.000 1.168 131 I CB 1.310 38.994 38.000 -0.526 0.000 1.343 131 I HN 0.785 nan 8.210 nan 0.000 0.482 132 H N 6.821 125.784 119.070 -0.178 0.000 2.928 132 H HA 0.660 5.216 4.556 0.000 0.000 0.371 132 H C -1.043 174.233 175.328 -0.086 0.000 1.186 132 H CA -0.955 55.038 56.048 -0.092 0.000 1.134 132 H CB 2.341 32.157 29.762 0.091 0.000 1.824 132 H HN 0.513 nan 8.280 nan 0.000 0.554 133 M N 0.198 119.850 119.600 0.086 0.000 2.660 133 M HA 0.576 5.056 4.480 0.000 0.000 0.281 133 M C -1.425 174.888 176.300 0.021 0.000 1.131 133 M CA -0.884 54.389 55.300 -0.045 0.000 0.858 133 M CB 2.575 35.053 32.600 -0.204 0.000 1.732 133 M HN 0.755 nan 8.290 nan 0.000 0.516 134 G N 1.244 109.982 108.800 -0.103 0.000 2.673 134 G HA2 0.730 4.690 3.960 0.000 0.000 0.292 134 G HA3 0.730 4.690 3.960 0.000 0.000 0.292 134 G C -2.317 172.474 174.900 -0.182 0.000 1.450 134 G CA -0.658 44.418 45.100 -0.040 0.000 0.837 134 G HN 0.595 nan 8.290 nan 0.000 0.505 135 F N -0.117 119.797 119.950 -0.059 0.000 2.403 135 F HA 0.758 5.285 4.527 0.000 0.000 0.326 135 F C 0.623 176.190 175.800 -0.388 0.000 1.081 135 F CA -0.383 57.461 58.000 -0.260 0.000 1.041 135 F CB 2.311 41.135 39.000 -0.294 0.000 1.234 135 F HN 0.493 nan 8.300 nan 0.000 0.503 136 Q N 0.338 119.896 119.800 -0.404 0.000 2.416 136 Q HA 0.369 4.709 4.340 0.000 0.000 0.281 136 Q C -1.612 174.061 176.000 -0.545 0.000 1.067 136 Q CA -0.533 55.087 55.803 -0.305 0.000 0.809 136 Q CB 1.725 30.410 28.738 -0.090 0.000 1.418 136 Q HN 0.721 nan 8.270 nan 0.000 0.411 137 Y N -0.312 120.048 120.300 0.100 0.000 2.610 137 Y HA 0.284 4.834 4.550 0.000 0.000 0.254 137 Y C -0.458 175.498 175.900 0.093 0.000 1.110 137 Y CA -0.579 57.578 58.100 0.096 0.000 1.238 137 Y CB 1.266 39.773 38.460 0.078 0.000 1.322 137 Y HN 0.503 nan 8.280 nan 0.000 0.547 138 D N 0.573 121.097 120.400 0.208 0.000 2.473 138 D HA 0.180 4.820 4.640 0.000 0.000 0.226 138 D C 1.040 177.414 176.300 0.123 0.000 1.089 138 D CA -0.167 53.925 54.000 0.153 0.000 0.883 138 D CB 0.808 41.683 40.800 0.125 0.000 1.029 138 D HN -0.057 nan 8.370 nan 0.000 0.517 139 M N 2.327 122.009 119.600 0.136 0.000 2.514 139 M HA -0.114 4.366 4.480 0.000 0.000 0.259 139 M C 1.599 177.955 176.300 0.092 0.000 1.073 139 M CA 0.721 56.101 55.300 0.134 0.000 1.049 139 M CB -1.169 31.537 32.600 0.176 0.000 1.392 139 M HN 0.502 nan 8.290 nan 0.000 0.466 140 A N -1.078 121.788 122.820 0.078 0.000 2.095 140 A HA 0.042 4.362 4.320 0.000 0.000 0.212 140 A C 0.741 178.354 177.584 0.049 0.000 1.162 140 A CA 0.024 52.093 52.037 0.055 0.000 0.753 140 A CB -0.102 18.926 19.000 0.047 0.000 0.840 140 A HN 0.349 nan 8.150 nan 0.000 0.468 141 D N 0.673 121.106 120.400 0.056 0.000 2.360 141 D HA 0.249 4.889 4.640 0.000 0.000 0.242 141 D C 0.004 176.323 176.300 0.033 0.000 1.184 141 D CA 0.366 54.392 54.000 0.044 0.000 0.930 141 D CB 0.222 41.053 40.800 0.052 0.000 1.161 141 D HN 0.032 nan 8.370 nan 0.000 0.447 142 T N 0.928 115.495 114.554 0.022 0.000 2.918 142 T HA 0.213 4.563 4.350 0.000 0.000 0.302 142 T C 0.459 175.160 174.700 0.003 0.000 1.045 142 T CA -0.578 61.529 62.100 0.011 0.000 1.114 142 T CB 0.318 69.189 68.868 0.005 0.000 0.965 142 T HN 0.054 nan 8.240 nan 0.000 0.540 143 L N 4.910 126.130 121.223 -0.005 0.000 2.436 143 L HA 0.329 4.669 4.340 0.000 0.000 0.265 143 L C -1.466 175.388 176.870 -0.027 0.000 1.168 143 L CA -1.666 53.163 54.840 -0.019 0.000 0.815 143 L CB -0.545 41.499 42.059 -0.026 0.000 1.109 143 L HN 0.461 nan 8.230 nan 0.000 0.462 144 P HA -0.042 nan 4.420 nan 0.000 0.270 144 P C 0.131 177.399 177.300 -0.052 0.000 1.227 144 P CA 0.019 63.089 63.100 -0.050 0.000 0.788 144 P CB 1.082 32.741 31.700 -0.068 0.000 0.926 145 V N -0.741 119.140 119.914 -0.055 0.000 3.382 145 V HA 0.109 4.229 4.120 0.000 0.000 0.296 145 V C 0.580 176.636 176.094 -0.064 0.000 1.529 145 V CA 0.694 62.962 62.300 -0.053 0.000 1.048 145 V CB 0.578 32.379 31.823 -0.038 0.000 0.878 145 V HN 0.864 nan 8.190 nan 0.000 0.442 146 S N -1.758 113.894 115.700 -0.079 0.000 2.546 146 S HA 0.432 4.902 4.470 0.000 0.000 0.274 146 S C 0.552 175.079 174.600 -0.121 0.000 1.121 146 S CA 0.059 58.205 58.200 -0.089 0.000 0.887 146 S CB 2.035 65.196 63.200 -0.066 0.000 1.094 146 S HN -0.186 nan 8.310 nan 0.000 0.474 147 V N 4.056 123.886 119.914 -0.140 0.000 2.219 147 V HA -0.217 3.903 4.120 0.000 0.000 0.248 147 V C 2.505 178.511 176.094 -0.145 0.000 1.053 147 V CA 2.897 65.096 62.300 -0.169 0.000 1.009 147 V CB -1.399 30.345 31.823 -0.133 0.000 0.636 147 V HN 1.045 nan 8.190 nan 0.000 0.445 148 N N -0.985 117.654 118.700 -0.102 0.000 2.106 148 N HA -0.344 4.396 4.740 0.000 0.000 0.200 148 N C 1.897 177.320 175.510 -0.145 0.000 1.014 148 N CA 2.526 55.512 53.050 -0.107 0.000 0.891 148 N CB -0.169 38.279 38.487 -0.064 0.000 1.069 148 N HN 0.609 nan 8.380 nan 0.000 0.490 149 Q N -0.282 119.448 119.800 -0.117 0.000 1.998 149 Q HA -0.223 4.117 4.340 0.000 0.000 0.209 149 Q C 2.216 178.123 176.000 -0.155 0.000 1.002 149 Q CA 1.607 57.346 55.803 -0.108 0.000 0.858 149 Q CB -0.521 28.169 28.738 -0.080 0.000 0.932 149 Q HN 0.462 nan 8.270 nan 0.000 0.416 150 L N 1.246 122.363 121.223 -0.176 0.000 2.129 150 L HA -0.206 4.134 4.340 0.000 0.000 0.212 150 L C 2.396 178.993 176.870 -0.455 0.000 1.087 150 L CA 2.290 57.004 54.840 -0.211 0.000 0.757 150 L CB -1.167 40.804 42.059 -0.148 0.000 0.896 150 L HN 0.218 nan 8.230 nan 0.000 0.434 151 S N 0.932 116.240 115.700 -0.653 0.000 2.407 151 S HA -0.207 4.263 4.470 0.000 0.000 0.235 151 S C 1.199 175.427 174.600 -0.619 0.000 1.036 151 S CA 1.583 59.123 58.200 -1.101 0.000 1.013 151 S CB -0.768 62.123 63.200 -0.516 0.000 0.820 151 S HN 0.830 nan 8.310 nan 0.000 0.476 152 N N 0.881 119.408 118.700 -0.288 0.000 2.453 152 N HA 0.320 5.060 4.740 0.000 0.000 0.270 152 N C -0.486 175.006 175.510 -0.030 0.000 1.195 152 N CA -0.382 52.602 53.050 -0.111 0.000 0.902 152 N CB -0.152 38.298 38.487 -0.061 0.000 1.186 152 N HN 0.249 nan 8.380 nan 0.000 0.510 153 L N 0.306 121.507 121.223 -0.037 0.000 2.543 153 L HA 0.286 4.626 4.340 0.000 0.000 0.231 153 L C 1.731 178.700 176.870 0.165 0.000 1.194 153 L CA -0.041 54.844 54.840 0.075 0.000 0.823 153 L CB 0.430 42.514 42.059 0.042 0.000 1.374 153 L HN 0.013 nan 8.230 nan 0.000 0.507 154 K N 0.304 120.860 120.400 0.259 0.000 1.980 154 K HA 0.009 4.329 4.320 0.000 0.000 0.208 154 K C 1.074 177.867 176.600 0.322 0.000 1.043 154 K CA 1.333 57.807 56.287 0.312 0.000 0.938 154 K CB -0.604 32.171 32.500 0.458 0.000 0.724 154 K HN 0.773 nan 8.250 nan 0.000 0.438 155 G N 0.487 109.524 108.800 0.396 0.000 3.424 155 G HA2 -0.061 3.899 3.960 0.000 0.000 0.263 155 G HA3 -0.061 3.899 3.960 0.000 0.000 0.263 155 G C -0.055 174.965 174.900 0.199 0.000 1.310 155 G CA -0.450 44.823 45.100 0.288 0.000 1.089 155 G HN 0.388 nan 8.290 nan 0.000 0.534 156 Y N 0.368 120.704 120.300 0.061 0.000 3.036 156 Y HA 0.052 4.602 4.550 -0.000 0.000 0.354 156 Y C -0.118 175.771 175.900 -0.018 0.000 1.267 156 Y CA 0.369 58.477 58.100 0.013 0.000 1.606 156 Y CB 0.337 38.809 38.460 0.020 0.000 1.164 156 Y HN 0.079 nan 8.280 nan 0.000 0.587 157 V N 5.635 125.198 119.914 -0.585 0.000 3.000 157 V HA 0.580 4.700 4.120 0.000 0.000 0.300 157 V C -0.759 174.890 176.094 -0.742 0.000 1.251 157 V CA 0.323 62.276 62.300 -0.578 0.000 0.972 157 V CB 2.645 34.304 31.823 -0.272 0.000 1.065 157 V HN 0.931 nan 8.190 nan 0.000 0.431 158 T N 3.061 117.197 114.554 -0.696 0.000 2.786 158 T HA 0.891 5.241 4.350 0.000 0.000 0.316 158 T C -0.647 173.730 174.700 -0.539 0.000 1.503 158 T CA 0.301 61.977 62.100 -0.707 0.000 1.019 158 T CB 1.584 69.823 68.868 -1.048 0.000 1.415 158 T HN 2.122 nan 8.240 nan 0.000 0.496 159 G N 1.654 110.132 108.800 -0.537 0.000 2.466 159 G HA2 0.608 4.568 3.960 0.000 0.000 0.291 159 G HA3 0.608 4.568 3.960 0.000 0.000 0.291 159 G C -3.402 171.220 174.900 -0.463 0.000 1.460 159 G CA -0.833 43.991 45.100 -0.460 0.000 0.791 159 G HN 0.673 nan 8.290 nan 0.000 0.505 160 P HA 0.109 nan 4.420 nan 0.000 0.264 160 P C 1.585 178.610 177.300 -0.457 0.000 1.193 160 P CA 0.328 63.138 63.100 -0.483 0.000 0.763 160 P CB 1.254 32.459 31.700 -0.825 0.000 0.810 161 V N 1.417 121.215 119.914 -0.194 0.000 3.061 161 V HA -0.174 3.946 4.120 0.000 0.000 0.269 161 V C 1.406 177.604 176.094 0.172 0.000 1.154 161 V CA 1.173 63.464 62.300 -0.016 0.000 1.168 161 V CB -1.693 30.185 31.823 0.092 0.000 0.758 161 V HN 0.697 nan 8.190 nan 0.000 0.530 162 W N -0.804 120.544 121.300 0.080 0.000 3.058 162 W HA 0.518 5.178 4.660 0.000 0.000 0.306 162 W C 0.771 177.340 176.519 0.083 0.000 1.188 162 W CA -0.126 57.271 57.345 0.087 0.000 1.651 162 W CB -0.384 29.101 29.460 0.040 0.000 1.051 162 W HN 0.275 nan 8.180 nan 0.000 0.592 163 E N 0.738 120.708 120.200 -0.384 0.000 2.385 163 E HA 0.407 4.757 4.350 0.000 0.000 0.254 163 E C 1.225 177.788 176.600 -0.062 0.000 1.228 163 E CA 1.319 57.503 56.400 -0.359 0.000 0.956 163 E CB 0.799 30.031 29.700 -0.780 0.000 1.116 163 E HN 0.207 nan 8.360 nan 0.000 0.507 164 G N 0.667 109.430 108.800 -0.062 0.000 2.316 164 G HA2 -0.281 3.679 3.960 0.000 0.000 0.203 164 G HA3 -0.281 3.679 3.960 0.000 0.000 0.203 164 G C 1.056 175.936 174.900 -0.033 0.000 0.999 164 G CA 0.638 45.735 45.100 -0.004 0.000 0.649 164 G HN 0.451 nan 8.290 nan 0.000 0.489 165 Q N 1.691 121.479 119.800 -0.021 0.000 2.133 165 Q HA -0.074 4.266 4.340 0.000 0.000 0.208 165 Q C 2.046 178.012 176.000 -0.058 0.000 0.991 165 Q CA 2.237 58.020 55.803 -0.033 0.000 0.867 165 Q CB -0.593 28.143 28.738 -0.003 0.000 0.911 165 Q HN 0.783 nan 8.270 nan 0.000 0.417 166 S N -1.051 114.613 115.700 -0.060 0.000 3.397 166 S HA 0.162 4.632 4.470 0.000 0.000 0.242 166 S C 0.730 175.243 174.600 -0.144 0.000 1.173 166 S CA 0.447 58.602 58.200 -0.074 0.000 1.225 166 S CB -0.879 62.285 63.200 -0.062 0.000 1.188 166 S HN 0.519 nan 8.310 nan 0.000 0.459 167 G N 0.648 109.352 108.800 -0.160 0.000 2.578 167 G HA2 0.214 4.174 3.960 0.000 0.000 0.184 167 G HA3 0.214 4.174 3.960 0.000 0.000 0.184 167 G C 0.136 174.950 174.900 -0.143 0.000 1.289 167 G CA -0.378 44.556 45.100 -0.277 0.000 0.847 167 G HN 0.486 nan 8.290 nan 0.000 0.880 168 L N 1.099 122.264 121.223 -0.098 0.000 2.559 168 L HA 0.229 4.569 4.340 0.000 0.000 0.282 168 L C 1.332 178.212 176.870 0.016 0.000 1.232 168 L CA 1.070 55.858 54.840 -0.086 0.000 0.885 168 L CB 1.066 43.075 42.059 -0.083 0.000 1.131 168 L HN 0.396 nan 8.230 nan 0.000 0.498 169 c N 1.941 120.588 118.600 0.080 0.000 6.231 169 c HA -0.179 4.391 4.570 0.000 0.000 0.218 169 c C 1.571 175.817 174.090 0.260 0.000 1.236 169 c CA -0.007 56.439 56.329 0.194 0.000 1.344 169 c CB -1.262 41.432 42.510 0.306 0.000 2.302 169 c HN 0.845 nan 8.230 nan 0.000 0.641 170 F N 1.512 121.409 119.950 -0.088 0.000 2.317 170 F HA 0.119 4.646 4.527 0.000 0.000 0.293 170 F C 2.145 177.871 175.800 -0.123 0.000 1.085 170 F CA 1.539 59.487 58.000 -0.086 0.000 1.390 170 F CB -0.028 38.936 39.000 -0.060 0.000 1.077 170 F HN 0.239 nan 8.300 nan 0.000 0.517 171 V N 0.128 120.065 119.914 0.039 0.000 2.231 171 V HA -0.304 3.816 4.120 0.000 0.000 0.240 171 V C 1.895 177.923 176.094 -0.110 0.000 1.039 171 V CA 2.217 64.447 62.300 -0.118 0.000 0.998 171 V CB -1.121 30.538 31.823 -0.275 0.000 0.639 171 V HN 0.359 nan 8.190 nan 0.000 0.451 172 N N 0.236 118.882 118.700 -0.090 0.000 2.069 172 N HA -0.337 4.403 4.740 0.000 0.000 0.196 172 N C 0.848 176.319 175.510 -0.066 0.000 1.024 172 N CA 1.577 54.583 53.050 -0.074 0.000 0.869 172 N CB -0.148 38.314 38.487 -0.042 0.000 1.035 172 N HN 0.671 nan 8.380 nan 0.000 0.434 173 N N -1.345 117.319 118.700 -0.060 0.000 2.862 173 N HA -0.133 4.607 4.740 0.000 0.000 0.246 173 N C -1.472 173.997 175.510 -0.069 0.000 1.101 173 N CA 0.105 53.105 53.050 -0.084 0.000 0.679 173 N CB -0.989 37.444 38.487 -0.090 0.000 0.986 173 N HN 0.160 nan 8.380 nan 0.000 0.557 174 T N 1.023 115.547 114.554 -0.049 0.000 2.925 174 T HA 0.312 4.662 4.350 0.000 0.000 0.285 174 T C 0.024 174.699 174.700 -0.041 0.000 1.021 174 T CA -0.429 61.651 62.100 -0.034 0.000 1.042 174 T CB 1.824 70.683 68.868 -0.015 0.000 1.037 174 T HN 0.208 nan 8.240 nan 0.000 0.481 175 K N 1.883 122.260 120.400 -0.038 0.000 2.248 175 K HA 0.495 4.815 4.320 0.000 0.000 0.281 175 K C -1.294 175.303 176.600 -0.005 0.000 1.054 175 K CA -0.535 55.727 56.287 -0.041 0.000 0.903 175 K CB -0.050 32.425 32.500 -0.042 0.000 1.077 175 K HN 0.717 nan 8.250 nan 0.000 0.474 176 c N 5.333 123.945 118.600 0.021 0.000 2.522 176 c HA 0.360 4.930 4.570 0.000 0.000 0.344 176 c C -1.802 172.328 174.090 0.066 0.000 1.104 176 c CA -1.671 54.688 56.329 0.049 0.000 1.317 176 c CB 1.087 43.637 42.510 0.067 0.000 1.896 176 c HN 0.751 nan 8.230 nan 0.000 0.443 177 P HA 0.074 nan 4.420 nan 0.000 0.301 177 P C -0.525 176.799 177.300 0.040 0.000 1.560 177 P CA 1.148 64.268 63.100 0.035 0.000 0.784 177 P CB -0.214 31.497 31.700 0.018 0.000 1.715 178 D N -2.128 118.308 120.400 0.059 0.000 2.688 178 D HA 0.125 4.765 4.640 0.000 0.000 0.210 178 D C -0.315 176.013 176.300 0.046 0.000 1.333 178 D CA -0.555 53.467 54.000 0.037 0.000 0.920 178 D CB 0.461 41.272 40.800 0.018 0.000 1.554 178 D HN -0.257 nan 8.370 nan 0.000 0.579 179 T N 0.511 115.083 114.554 0.029 0.000 3.192 179 T HA 0.121 4.471 4.350 0.000 0.000 0.295 179 T C 1.544 176.222 174.700 -0.038 0.000 0.947 179 T CA 0.208 62.303 62.100 -0.008 0.000 0.916 179 T CB 0.258 69.187 68.868 0.103 0.000 1.169 179 T HN 0.308 nan 8.240 nan 0.000 0.540 180 S N 2.678 118.364 115.700 -0.024 0.000 2.426 180 S HA -0.215 4.255 4.470 0.000 0.000 0.253 180 S C 1.106 175.673 174.600 -0.055 0.000 1.104 180 S CA 1.566 59.749 58.200 -0.028 0.000 1.158 180 S CB -0.170 63.016 63.200 -0.024 0.000 1.043 180 S HN 0.680 nan 8.310 nan 0.000 0.443 181 R N -0.559 119.892 120.500 -0.082 0.000 2.594 181 R HA 0.755 5.095 4.340 0.000 0.000 0.265 181 R C -1.739 174.471 176.300 -0.148 0.000 1.070 181 R CA -0.424 55.605 56.100 -0.119 0.000 0.909 181 R CB 0.997 31.221 30.300 -0.128 0.000 1.243 181 R HN 0.307 nan 8.270 nan 0.000 0.455 182 A N 3.620 126.331 122.820 -0.181 0.000 2.483 182 A HA 0.268 4.588 4.320 0.000 0.000 0.315 182 A C -0.919 176.540 177.584 -0.209 0.000 1.027 182 A CA -0.924 50.979 52.037 -0.224 0.000 0.996 182 A CB 0.633 19.428 19.000 -0.342 0.000 1.288 182 A HN 0.580 nan 8.150 nan 0.000 0.371 183 I N 2.390 122.867 120.570 -0.155 0.000 2.349 183 I HA 0.270 4.440 4.170 0.000 0.000 0.302 183 I C 0.536 176.586 176.117 -0.111 0.000 1.180 183 I CA 0.644 61.851 61.300 -0.155 0.000 1.405 183 I CB -1.015 36.876 38.000 -0.181 0.000 1.474 183 I HN 0.507 nan 8.210 nan 0.000 0.632 184 T N 6.729 121.200 114.554 -0.138 0.000 2.876 184 T HA 0.689 5.039 4.350 0.000 0.000 0.289 184 T C -0.575 174.131 174.700 0.009 0.000 1.014 184 T CA -0.491 61.563 62.100 -0.076 0.000 0.986 184 T CB 2.281 71.012 68.868 -0.228 0.000 1.021 184 T HN 0.454 nan 8.240 nan 0.000 0.458 185 I N 3.034 123.665 120.570 0.101 0.000 2.512 185 I HA 0.713 4.883 4.170 0.000 0.000 0.287 185 I C -0.680 175.648 176.117 0.352 0.000 1.069 185 I CA -0.690 60.722 61.300 0.188 0.000 1.056 185 I CB 1.145 39.170 38.000 0.042 0.000 1.229 185 I HN 0.749 nan 8.210 nan 0.000 0.429 186 A N 6.897 129.929 122.820 0.353 0.000 2.312 186 A HA 0.652 4.972 4.320 0.000 0.000 0.328 186 A C -0.959 176.754 177.584 0.215 0.000 1.158 186 A CA -0.576 51.624 52.037 0.271 0.000 0.821 186 A CB 1.387 20.487 19.000 0.167 0.000 1.170 186 A HN 0.716 nan 8.150 nan 0.000 0.490 187 L N 1.261 122.461 121.223 -0.037 0.000 2.436 187 L HA 0.352 4.692 4.340 0.000 0.000 0.265 187 L C 0.185 176.907 176.870 -0.246 0.000 1.168 187 L CA -0.121 54.402 54.840 -0.529 0.000 0.815 187 L CB 0.745 42.475 42.059 -0.547 0.000 1.109 187 L HN 0.707 nan 8.230 nan 0.000 0.462 188 D N 1.257 121.512 120.400 -0.242 0.000 2.845 188 D HA -0.049 4.591 4.640 0.000 0.000 0.235 188 D C 0.798 177.063 176.300 -0.059 0.000 1.158 188 D CA -0.099 53.846 54.000 -0.091 0.000 0.990 188 D CB -0.292 40.467 40.800 -0.069 0.000 1.094 188 D HN 0.631 nan 8.370 nan 0.000 0.486 189 T N 0.524 115.057 114.554 -0.035 0.000 3.576 189 T HA -0.125 4.225 4.350 0.000 0.000 0.264 189 T C 0.891 175.619 174.700 0.047 0.000 1.208 189 T CA 0.988 63.106 62.100 0.031 0.000 1.000 189 T CB -0.807 68.099 68.868 0.063 0.000 0.949 189 T HN 0.410 nan 8.240 nan 0.000 0.574 190 N N -0.707 118.004 118.700 0.018 0.000 2.460 190 N HA 0.070 4.810 4.740 0.000 0.000 0.193 190 N C 0.532 176.044 175.510 0.004 0.000 1.080 190 N CA -0.002 53.056 53.050 0.013 0.000 0.869 190 N CB 0.525 39.008 38.487 -0.006 0.000 1.201 190 N HN 0.110 nan 8.380 nan 0.000 0.457 191 E N 1.292 121.480 120.200 -0.019 0.000 2.411 191 E HA 0.080 4.430 4.350 0.000 0.000 0.204 191 E C -0.485 176.097 176.600 -0.029 0.000 1.059 191 E CA -0.231 56.138 56.400 -0.051 0.000 1.112 191 E CB 0.089 29.719 29.700 -0.117 0.000 1.168 191 E HN 0.172 nan 8.360 nan 0.000 0.445 192 V N -1.945 118.002 119.914 0.055 0.000 2.732 192 V HA 0.255 4.375 4.120 0.000 0.000 0.297 192 V C 1.449 177.633 176.094 0.150 0.000 1.060 192 V CA -0.405 61.989 62.300 0.157 0.000 1.038 192 V CB 1.722 33.697 31.823 0.254 0.000 1.003 192 V HN -0.008 nan 8.190 nan 0.000 0.481 193 S N 1.583 117.404 115.700 0.201 0.000 2.353 193 S HA -0.079 4.391 4.470 0.000 0.000 0.222 193 S C 0.821 175.447 174.600 0.043 0.000 1.035 193 S CA 1.413 59.689 58.200 0.126 0.000 1.025 193 S CB -0.345 62.958 63.200 0.171 0.000 0.902 193 S HN 0.915 nan 8.310 nan 0.000 0.440 194 E N 0.739 120.934 120.200 -0.008 0.000 2.242 194 E HA 0.291 4.641 4.350 0.000 0.000 0.275 194 E C 0.549 176.992 176.600 -0.262 0.000 1.002 194 E CA -0.327 55.887 56.400 -0.310 0.000 0.841 194 E CB 1.131 30.302 29.700 -0.881 0.000 1.109 194 E HN 0.098 nan 8.360 nan 0.000 0.394 195 K N 1.222 121.487 120.400 -0.226 0.000 2.009 195 K HA -0.138 4.182 4.320 0.000 0.000 0.210 195 K C 0.630 177.128 176.600 -0.170 0.000 1.049 195 K CA 1.603 57.805 56.287 -0.140 0.000 0.929 195 K CB 0.294 32.727 32.500 -0.113 0.000 0.714 195 K HN 0.393 nan 8.250 nan 0.000 0.440 196 R N -1.366 118.952 120.500 -0.303 0.000 2.817 196 R HA 0.312 4.652 4.340 0.000 0.000 0.268 196 R C -1.271 174.664 176.300 -0.609 0.000 1.027 196 R CA -0.728 55.172 56.100 -0.333 0.000 0.928 196 R CB 0.394 30.549 30.300 -0.241 0.000 1.228 196 R HN -0.090 nan 8.270 nan 0.000 0.469 197 Y N 0.076 120.143 120.300 -0.389 0.000 2.536 197 Y HA 0.532 5.082 4.550 0.000 0.000 0.347 197 Y C -2.148 173.650 175.900 -0.169 0.000 1.000 197 Y CA -2.025 55.913 58.100 -0.269 0.000 1.051 197 Y CB 2.764 41.031 38.460 -0.320 0.000 1.259 197 Y HN 0.424 nan 8.280 nan 0.000 0.468 198 P HA 0.160 nan 4.420 nan 0.000 0.281 198 P C -0.886 176.713 177.300 0.498 0.000 1.264 198 P CA -0.405 62.872 63.100 0.295 0.000 0.824 198 P CB 1.353 33.177 31.700 0.207 0.000 1.092 199 F N 2.024 122.134 119.950 0.265 0.000 2.494 199 F HA 0.135 4.662 4.527 0.000 0.000 0.369 199 F C 0.393 176.271 175.800 0.130 0.000 1.098 199 F CA -0.282 57.826 58.000 0.181 0.000 1.154 199 F CB 0.363 39.436 39.000 0.123 0.000 1.103 199 F HN 0.043 nan 8.300 nan 0.000 0.549 200 K N 3.835 124.605 120.400 0.616 0.000 2.324 200 K HA 0.223 4.543 4.320 0.000 0.000 0.253 200 K C -0.525 176.044 176.600 -0.051 0.000 0.932 200 K CA -0.705 55.691 56.287 0.182 0.000 0.799 200 K CB 1.906 34.543 32.500 0.229 0.000 1.154 200 K HN 0.507 nan 8.250 nan 0.000 0.425 201 T N 1.513 115.833 114.554 -0.389 0.000 2.744 201 T HA 0.401 4.751 4.350 0.000 0.000 0.291 201 T C 1.408 175.692 174.700 -0.694 0.000 0.957 201 T CA 0.210 61.775 62.100 -0.892 0.000 1.002 201 T CB 0.655 69.096 68.868 -0.712 0.000 0.919 201 T HN 0.540 nan 8.240 nan 0.000 0.468 202 A N 4.760 127.016 122.820 -0.940 0.000 1.883 202 A HA -0.292 4.028 4.320 0.000 0.000 0.232 202 A C 2.635 180.163 177.584 -0.094 0.000 1.671 202 A CA 3.682 55.534 52.037 -0.309 0.000 0.748 202 A CB -2.197 16.729 19.000 -0.123 0.000 0.850 202 A HN 1.304 nan 8.150 nan 0.000 0.488 203 T N -2.749 111.716 114.554 -0.149 0.000 2.721 203 T HA -0.284 4.066 4.350 0.000 0.000 0.268 203 T C 1.665 176.342 174.700 -0.038 0.000 1.038 203 T CA 2.219 64.287 62.100 -0.053 0.000 1.145 203 T CB -0.617 68.217 68.868 -0.055 0.000 0.858 203 T HN 0.554 nan 8.240 nan 0.000 0.459 204 D N -0.124 120.231 120.400 -0.075 0.000 2.075 204 D HA -0.129 4.511 4.640 0.000 0.000 0.196 204 D C 1.866 178.177 176.300 0.018 0.000 0.985 204 D CA 1.393 55.371 54.000 -0.037 0.000 0.834 204 D CB -0.613 40.151 40.800 -0.060 0.000 0.987 204 D HN 0.512 nan 8.370 nan 0.000 0.452 205 Y N 1.702 121.960 120.300 -0.069 0.000 2.038 205 Y HA -0.423 4.127 4.550 0.000 0.000 0.266 205 Y C 2.254 178.150 175.900 -0.006 0.000 1.220 205 Y CA 3.066 61.155 58.100 -0.018 0.000 1.107 205 Y CB -0.876 37.581 38.460 -0.006 0.000 0.932 205 Y HN 0.071 nan 8.280 nan 0.000 0.500 206 A N -0.585 122.357 122.820 0.203 0.000 1.881 206 A HA -0.364 3.956 4.320 0.000 0.000 0.219 206 A C 2.285 179.850 177.584 -0.032 0.000 1.215 206 A CA 3.134 55.240 52.037 0.115 0.000 0.648 206 A CB -1.693 17.369 19.000 0.104 0.000 0.832 206 A HN 0.612 nan 8.150 nan 0.000 0.455 207 T N -0.375 114.161 114.554 -0.030 0.000 2.684 207 T HA -0.060 4.290 4.350 0.000 0.000 0.267 207 T C 2.170 176.823 174.700 -0.078 0.000 1.036 207 T CA 2.066 64.139 62.100 -0.044 0.000 1.148 207 T CB -0.493 68.354 68.868 -0.035 0.000 0.863 207 T HN 0.678 nan 8.240 nan 0.000 0.436 208 A N 0.531 123.279 122.820 -0.120 0.000 1.873 208 A HA -0.008 4.312 4.320 0.000 0.000 0.215 208 A C 2.488 179.963 177.584 -0.182 0.000 1.186 208 A CA 1.178 53.130 52.037 -0.140 0.000 0.616 208 A CB -0.907 18.001 19.000 -0.153 0.000 0.823 208 A HN 0.359 nan 8.150 nan 0.000 0.442 209 V N -0.094 119.636 119.914 -0.307 0.000 2.867 209 V HA -0.128 3.992 4.120 0.000 0.000 0.260 209 V C 2.269 178.280 176.094 -0.138 0.000 1.099 209 V CA 1.665 63.784 62.300 -0.302 0.000 1.122 209 V CB -0.701 30.803 31.823 -0.531 0.000 0.708 209 V HN 0.635 nan 8.190 nan 0.000 0.490 210 G N -1.464 107.272 108.800 -0.106 0.000 3.189 210 G HA2 0.122 4.082 3.960 0.000 0.000 0.225 210 G HA3 0.122 4.082 3.960 0.000 0.000 0.225 210 G C 1.211 176.084 174.900 -0.045 0.000 1.159 210 G CA 0.427 45.495 45.100 -0.053 0.000 0.763 210 G HN 0.356 nan 8.290 nan 0.000 0.549 211 V N 0.234 120.113 119.914 -0.058 0.000 2.426 211 V HA 0.163 4.283 4.120 0.000 0.000 0.242 211 V C 0.627 176.701 176.094 -0.033 0.000 1.036 211 V CA 0.945 63.221 62.300 -0.040 0.000 1.044 211 V CB 0.131 31.928 31.823 -0.042 0.000 0.688 211 V HN 0.446 nan 8.190 nan 0.000 0.462 212 N N -0.748 117.926 118.700 -0.043 0.000 2.452 212 N HA 0.238 4.978 4.740 0.000 0.000 0.277 212 N C -0.512 174.971 175.510 -0.045 0.000 1.078 212 N CA 0.239 53.270 53.050 -0.031 0.000 0.947 212 N CB 2.006 40.481 38.487 -0.019 0.000 1.655 212 N HN 0.098 nan 8.380 nan 0.000 0.490 213 A N 3.171 125.974 122.820 -0.028 0.000 2.604 213 A HA 0.177 4.497 4.320 0.000 0.000 0.248 213 A C 0.638 178.220 177.584 -0.004 0.000 1.466 213 A CA 0.182 52.204 52.037 -0.024 0.000 1.222 213 A CB -1.080 17.921 19.000 0.001 0.000 0.945 213 A HN 0.808 nan 8.150 nan 0.000 0.600 214 N N -1.428 117.266 118.700 -0.011 0.000 2.011 214 N HA 0.229 4.969 4.740 0.000 0.000 0.228 214 N C 1.064 176.583 175.510 0.016 0.000 1.378 214 N CA -0.039 53.021 53.050 0.018 0.000 0.852 214 N CB 0.366 38.865 38.487 0.019 0.000 1.111 214 N HN 0.444 nan 8.380 nan 0.000 0.497 215 I N 0.314 120.871 120.570 -0.022 0.000 2.333 215 I HA -0.022 4.148 4.170 0.000 0.000 0.246 215 I C 2.493 178.609 176.117 -0.002 0.000 1.106 215 I CA 1.032 62.320 61.300 -0.020 0.000 1.411 215 I CB -0.446 37.523 38.000 -0.051 0.000 1.082 215 I HN 0.134 nan 8.210 nan 0.000 0.420 216 G N 1.325 110.086 108.800 -0.065 0.000 2.507 216 G HA2 -0.326 3.634 3.960 0.000 0.000 0.221 216 G HA3 -0.326 3.634 3.960 0.000 0.000 0.221 216 G C 1.330 176.362 174.900 0.220 0.000 1.119 216 G CA 1.080 46.193 45.100 0.021 0.000 0.751 216 G HN 0.318 nan 8.290 nan 0.000 0.574 217 N N 0.217 119.013 118.700 0.161 0.000 2.430 217 N HA -0.046 4.694 4.740 0.000 0.000 0.186 217 N C 1.988 177.641 175.510 0.238 0.000 1.032 217 N CA 0.558 53.726 53.050 0.196 0.000 0.893 217 N CB -0.055 38.514 38.487 0.137 0.000 0.957 217 N HN 0.379 nan 8.380 nan 0.000 0.442 218 I N -0.939 119.755 120.570 0.207 0.000 2.585 218 I HA -0.059 4.111 4.170 0.000 0.000 0.254 218 I C 1.224 177.523 176.117 0.304 0.000 1.129 218 I CA 0.690 62.099 61.300 0.182 0.000 1.455 218 I CB -0.265 37.798 38.000 0.104 0.000 1.111 218 I HN 0.052 nan 8.210 nan 0.000 0.433 219 L N 0.516 121.944 121.223 0.341 0.000 2.477 219 L HA 0.102 4.442 4.340 0.000 0.000 0.220 219 L C 0.546 177.696 176.870 0.467 0.000 1.106 219 L CA 0.414 55.508 54.840 0.424 0.000 0.851 219 L CB -0.062 42.218 42.059 0.369 0.000 0.994 219 L HN 0.103 nan 8.230 nan 0.000 0.462 220 V N -5.372 114.749 119.914 0.346 0.000 2.808 220 V HA 0.467 4.587 4.120 0.000 0.000 0.308 220 V C -2.275 173.724 176.094 -0.160 0.000 1.099 220 V CA -1.298 61.016 62.300 0.022 0.000 0.920 220 V CB 2.012 33.905 31.823 0.116 0.000 1.014 220 V HN -0.203 nan 8.190 nan 0.000 0.425 221 P HA 0.291 nan 4.420 nan 0.000 0.222 221 P C 0.418 177.761 177.300 0.072 0.000 1.153 221 P CA 1.671 64.616 63.100 -0.258 0.000 0.798 221 P CB 0.606 32.107 31.700 -0.332 0.000 0.796 222 A N -0.939 121.915 122.820 0.056 0.000 2.490 222 A HA 0.606 4.926 4.320 0.000 0.000 0.292 222 A C -1.410 176.179 177.584 0.009 0.000 1.047 222 A CA -0.867 51.177 52.037 0.011 0.000 0.632 222 A CB 0.954 19.910 19.000 -0.074 0.000 1.323 222 A HN 0.106 nan 8.150 nan 0.000 0.448 223 R N 0.754 121.220 120.500 -0.056 0.000 2.574 223 R HA 0.676 5.016 4.340 0.000 0.000 0.288 223 R C -1.979 174.263 176.300 -0.097 0.000 1.004 223 R CA -0.639 55.435 56.100 -0.043 0.000 0.895 223 R CB 1.486 31.763 30.300 -0.039 0.000 1.191 223 R HN 0.929 nan 8.270 nan 0.000 0.444 224 L N 3.600 124.709 121.223 -0.191 0.000 2.349 224 L HA 0.364 4.704 4.340 0.000 0.000 0.275 224 L C -1.029 175.661 176.870 -0.300 0.000 1.115 224 L CA -0.230 54.363 54.840 -0.413 0.000 0.820 224 L CB 1.614 43.273 42.059 -0.667 0.000 1.135 224 L HN 0.503 nan 8.230 nan 0.000 0.445 225 V N 4.175 123.921 119.914 -0.280 0.000 2.459 225 V HA 0.625 4.745 4.120 0.000 0.000 0.295 225 V C -0.059 175.933 176.094 -0.170 0.000 1.029 225 V CA -0.183 62.013 62.300 -0.175 0.000 0.874 225 V CB 1.940 33.692 31.823 -0.119 0.000 0.985 225 V HN 0.962 nan 8.190 nan 0.000 0.438 226 T N 2.905 117.377 114.554 -0.137 0.000 2.848 226 T HA 0.848 5.198 4.350 0.000 0.000 0.285 226 T C -0.672 173.985 174.700 -0.073 0.000 0.995 226 T CA -0.381 61.653 62.100 -0.110 0.000 0.970 226 T CB 1.714 70.498 68.868 -0.139 0.000 0.976 226 T HN 1.015 nan 8.240 nan 0.000 0.441 227 A N 5.379 128.173 122.820 -0.043 0.000 2.343 227 A HA 0.775 5.096 4.320 0.000 0.000 0.316 227 A C -0.217 177.342 177.584 -0.041 0.000 1.104 227 A CA -0.985 51.007 52.037 -0.074 0.000 0.768 227 A CB 1.081 19.992 19.000 -0.149 0.000 1.213 227 A HN 0.809 nan 8.150 nan 0.000 0.456 228 M N 3.201 122.775 119.600 -0.044 0.000 2.072 228 M HA 0.407 4.887 4.480 0.000 0.000 0.331 228 M C -0.348 175.934 176.300 -0.029 0.000 1.004 228 M CA -0.103 55.186 55.300 -0.017 0.000 0.952 228 M CB 0.869 33.462 32.600 -0.011 0.000 1.511 228 M HN 0.860 nan 8.290 nan 0.000 0.422 229 E N 1.637 121.829 120.200 -0.013 0.000 2.317 229 E HA 0.813 5.163 4.350 0.000 0.000 0.270 229 E C -0.644 175.970 176.600 0.022 0.000 0.885 229 E CA -0.112 56.276 56.400 -0.020 0.000 0.760 229 E CB 2.559 32.209 29.700 -0.083 0.000 1.227 229 E HN 0.769 nan 8.360 nan 0.000 0.434 230 G N 1.832 110.645 108.800 0.023 0.000 2.684 230 G HA2 0.325 4.285 3.960 0.000 0.000 0.107 230 G HA3 0.325 4.285 3.960 0.000 0.000 0.107 230 G C 0.312 175.232 174.900 0.034 0.000 1.201 230 G CA 0.502 45.626 45.100 0.040 0.000 1.113 230 G HN 1.363 nan 8.290 nan 0.000 0.356 231 G N -0.389 108.429 108.800 0.030 0.000 3.429 231 G HA2 0.267 4.227 3.960 0.000 0.000 0.605 231 G HA3 0.267 4.227 3.960 0.000 0.000 0.605 231 G C 0.328 175.244 174.900 0.026 0.000 0.973 231 G CA 0.893 46.007 45.100 0.024 0.000 0.774 231 G HN 1.602 nan 8.290 nan 0.000 0.422 232 S N 0.642 116.357 115.700 0.024 0.000 2.891 232 S HA 0.539 5.009 4.470 0.000 0.000 0.247 232 S C 1.305 175.914 174.600 0.015 0.000 1.063 232 S CA 1.411 59.624 58.200 0.022 0.000 0.857 232 S CB 0.359 63.574 63.200 0.025 0.000 0.800 232 S HN 1.161 nan 8.310 nan 0.000 0.540 233 S N 1.696 117.405 115.700 0.016 0.000 2.578 233 S HA 0.381 4.851 4.470 0.000 0.000 0.301 233 S C 0.083 174.689 174.600 0.010 0.000 1.091 233 S CA -0.749 57.458 58.200 0.012 0.000 1.032 233 S CB 1.767 64.974 63.200 0.012 0.000 1.064 233 S HN 0.466 nan 8.310 nan 0.000 0.508 234 K N 0.902 121.306 120.400 0.007 0.000 2.504 234 K HA 0.043 4.363 4.320 0.000 0.000 0.199 234 K C 0.028 176.632 176.600 0.006 0.000 1.028 234 K CA 0.035 56.326 56.287 0.005 0.000 1.164 234 K CB -0.509 31.993 32.500 0.003 0.000 0.877 234 K HN 0.683 nan 8.250 nan 0.000 0.508 235 T N -1.566 112.993 114.554 0.008 0.000 2.944 235 T HA 0.617 4.967 4.350 0.000 0.000 0.284 235 T C -0.057 174.649 174.700 0.010 0.000 1.010 235 T CA -0.996 61.109 62.100 0.008 0.000 1.025 235 T CB 1.776 70.649 68.868 0.008 0.000 1.079 235 T HN 0.202 nan 8.240 nan 0.000 0.516 236 A N 1.516 124.342 122.820 0.010 0.000 2.309 236 A HA 0.613 4.933 4.320 0.000 0.000 0.290 236 A C -0.127 177.468 177.584 0.018 0.000 1.206 236 A CA -0.741 51.303 52.037 0.013 0.000 0.850 236 A CB -0.108 18.898 19.000 0.010 0.000 1.118 236 A HN 0.821 nan 8.150 nan 0.000 0.523 237 V N 4.076 124.005 119.914 0.025 0.000 2.384 237 V HA 0.213 4.333 4.120 0.000 0.000 0.287 237 V C 0.248 176.366 176.094 0.040 0.000 1.020 237 V CA -1.113 61.206 62.300 0.032 0.000 0.850 237 V CB 1.234 33.080 31.823 0.037 0.000 0.987 237 V HN 0.885 nan 8.190 nan 0.000 0.436 238 N N 2.606 121.327 118.700 0.035 0.000 2.452 238 N HA 0.049 4.789 4.740 0.000 0.000 0.266 238 N C 0.663 176.208 175.510 0.057 0.000 1.209 238 N CA 0.255 53.326 53.050 0.036 0.000 0.929 238 N CB 1.534 40.033 38.487 0.021 0.000 1.063 238 N HN 0.796 nan 8.380 nan 0.000 0.472 239 T N 0.725 115.330 114.554 0.084 0.000 2.955 239 T HA 0.328 4.678 4.350 0.000 0.000 0.251 239 T C 0.435 175.208 174.700 0.121 0.000 1.002 239 T CA 0.320 62.501 62.100 0.136 0.000 0.970 239 T CB 0.306 69.287 68.868 0.188 0.000 1.091 239 T HN 0.767 nan 8.240 nan 0.000 0.495 240 G N 0.577 109.402 108.800 0.042 0.000 2.333 240 G HA2 0.474 4.434 3.960 0.000 0.000 0.288 240 G HA3 0.474 4.434 3.960 0.000 0.000 0.288 240 G C -2.040 172.746 174.900 -0.189 0.000 1.286 240 G CA -0.980 44.000 45.100 -0.200 0.000 0.865 240 G HN 0.338 nan 8.290 nan 0.000 0.506 241 R N -1.348 118.937 120.500 -0.358 0.000 2.774 241 R HA 0.692 5.032 4.340 0.000 0.000 0.272 241 R C -1.568 174.573 176.300 -0.264 0.000 1.000 241 R CA -0.862 55.063 56.100 -0.292 0.000 0.906 241 R CB 2.361 32.397 30.300 -0.440 0.000 1.227 241 R HN 0.462 nan 8.270 nan 0.000 0.468 242 L N 1.800 122.883 121.223 -0.233 0.000 2.295 242 L HA 0.452 4.792 4.340 0.000 0.000 0.285 242 L C -1.521 175.241 176.870 -0.181 0.000 1.035 242 L CA -0.219 54.584 54.840 -0.061 0.000 0.806 242 L CB 0.738 42.804 42.059 0.012 0.000 1.214 242 L HN 0.463 nan 8.230 nan 0.000 0.426 243 Y N 3.557 123.900 120.300 0.073 0.000 2.393 243 Y HA 0.737 5.287 4.550 0.000 0.000 0.341 243 Y C 0.269 176.204 175.900 0.058 0.000 0.988 243 Y CA -0.761 57.366 58.100 0.046 0.000 1.078 243 Y CB 1.886 40.335 38.460 -0.018 0.000 1.203 243 Y HN 0.684 nan 8.280 nan 0.000 0.453 244 A N 1.735 124.659 122.820 0.172 0.000 2.312 244 A HA 0.752 5.072 4.320 0.000 0.000 0.326 244 A C -0.479 177.129 177.584 0.039 0.000 1.172 244 A CA -0.561 51.465 52.037 -0.018 0.000 0.821 244 A CB 0.804 19.743 19.000 -0.102 0.000 1.166 244 A HN 0.585 nan 8.150 nan 0.000 0.493 245 S N 1.181 116.850 115.700 -0.052 0.000 2.774 245 S HA 0.611 5.081 4.470 0.000 0.000 0.297 245 S C -1.277 173.261 174.600 -0.104 0.000 1.143 245 S CA -0.369 57.742 58.200 -0.148 0.000 1.090 245 S CB 0.120 63.266 63.200 -0.090 0.000 1.019 245 S HN 0.660 nan 8.310 nan 0.000 0.482 246 Y N -0.182 120.077 120.300 -0.069 0.000 2.602 246 Y HA 0.869 5.419 4.550 0.000 0.000 0.342 246 Y C -0.306 175.652 175.900 0.097 0.000 1.029 246 Y CA -1.199 56.906 58.100 0.007 0.000 1.080 246 Y CB 1.182 39.696 38.460 0.089 0.000 1.284 246 Y HN 0.214 nan 8.280 nan 0.000 0.485 247 T N 3.419 118.157 114.554 0.306 0.000 3.066 247 T HA 0.433 4.783 4.350 0.000 0.000 0.318 247 T C -1.305 173.594 174.700 0.331 0.000 0.979 247 T CA -0.332 61.900 62.100 0.220 0.000 1.025 247 T CB 0.354 69.277 68.868 0.092 0.000 1.002 247 T HN 0.760 nan 8.240 nan 0.000 0.453 248 I N 2.426 123.186 120.570 0.316 0.000 2.562 248 I HA 0.603 4.773 4.170 0.000 0.000 0.301 248 I C -0.152 175.972 176.117 0.012 0.000 1.003 248 I CA -1.209 60.201 61.300 0.183 0.000 1.127 248 I CB 1.380 39.411 38.000 0.052 0.000 1.304 248 I HN 0.332 nan 8.210 nan 0.000 0.446 249 R N 7.246 127.726 120.500 -0.032 0.000 2.287 249 R HA 0.357 4.697 4.340 0.000 0.000 0.316 249 R C -1.666 174.530 176.300 -0.173 0.000 1.050 249 R CA -0.803 55.239 56.100 -0.096 0.000 0.983 249 R CB 0.543 30.821 30.300 -0.038 0.000 1.140 249 R HN 0.465 nan 8.270 nan 0.000 0.528 250 L N 4.905 125.901 121.223 -0.379 0.000 2.426 250 L HA 0.211 4.551 4.340 0.000 0.000 0.271 250 L C 1.098 177.721 176.870 -0.412 0.000 1.169 250 L CA 0.631 55.071 54.840 -0.666 0.000 0.836 250 L CB 0.949 41.977 42.059 -1.717 0.000 1.112 250 L HN 0.729 nan 8.230 nan 0.000 0.465 251 I N 0.182 120.701 120.570 -0.086 0.000 5.046 251 I HA 0.113 4.283 4.170 0.000 0.000 0.341 251 I C -0.338 175.991 176.117 0.353 0.000 1.257 251 I CA 0.184 61.594 61.300 0.183 0.000 1.421 251 I CB 0.914 38.949 38.000 0.058 0.000 1.495 251 I HN 0.620 nan 8.210 nan 0.000 0.518 252 E N 3.828 124.261 120.200 0.389 0.000 2.460 252 E HA 0.282 4.632 4.350 0.000 0.000 0.249 252 E C -2.578 174.126 176.600 0.174 0.000 0.962 252 E CA -1.938 54.591 56.400 0.216 0.000 0.787 252 E CB 1.192 30.973 29.700 0.134 0.000 1.341 252 E HN -0.038 nan 8.360 nan 0.000 0.407 253 P HA 0.011 nan 4.420 nan 0.000 0.263 253 P C -0.358 176.874 177.300 -0.114 0.000 1.175 253 P CA 0.462 63.412 63.100 -0.249 0.000 0.761 253 P CB 1.138 32.602 31.700 -0.394 0.000 0.794 254 I N 1.273 121.768 120.570 -0.127 0.000 2.969 254 I HA 0.540 4.710 4.170 0.000 0.000 0.307 254 I C -0.559 175.509 176.117 -0.083 0.000 1.149 254 I CA -1.511 59.756 61.300 -0.055 0.000 1.008 254 I CB 2.393 40.405 38.000 0.020 0.000 1.232 254 I HN 0.323 nan 8.210 nan 0.000 0.435 255 A N 4.191 126.974 122.820 -0.061 0.000 2.511 255 A HA 0.440 4.760 4.320 0.000 0.000 0.242 255 A C 1.155 178.713 177.584 -0.043 0.000 1.069 255 A CA 0.622 52.621 52.037 -0.063 0.000 0.763 255 A CB 0.584 19.555 19.000 -0.049 0.000 1.001 255 A HN 1.056 nan 8.150 nan 0.000 0.498 256 A N 3.180 125.973 122.820 -0.045 0.000 1.873 256 A HA 0.040 4.360 4.320 0.000 0.000 0.218 256 A C 2.400 179.972 177.584 -0.020 0.000 1.193 256 A CA 2.498 54.527 52.037 -0.014 0.000 0.629 256 A CB -1.199 17.794 19.000 -0.011 0.000 0.826 256 A HN 1.940 nan 8.150 nan 0.000 0.447 257 A N -1.133 121.672 122.820 -0.025 0.000 2.148 257 A HA -0.054 4.266 4.320 0.000 0.000 0.222 257 A C 1.880 179.444 177.584 -0.033 0.000 1.161 257 A CA 1.545 53.567 52.037 -0.026 0.000 0.662 257 A CB -0.448 18.538 19.000 -0.024 0.000 0.799 257 A HN 0.497 nan 8.150 nan 0.000 0.466 258 L N -0.826 120.378 121.223 -0.033 0.000 2.640 258 L HA 0.119 4.459 4.340 0.000 0.000 0.230 258 L C 0.307 177.154 176.870 -0.039 0.000 1.123 258 L CA -0.155 54.666 54.840 -0.032 0.000 0.900 258 L CB -0.063 41.983 42.059 -0.022 0.000 1.146 258 L HN 0.276 nan 8.230 nan 0.000 0.484 259 N N 1.518 120.182 118.700 -0.060 0.000 2.439 259 N HA 0.260 5.000 4.740 0.000 0.000 0.243 259 N C -0.489 174.913 175.510 -0.180 0.000 1.088 259 N CA 0.084 53.079 53.050 -0.092 0.000 0.940 259 N CB 0.506 38.930 38.487 -0.105 0.000 1.180 259 N HN 0.118 nan 8.380 nan 0.000 0.505 260 L N 0.000 121.146 121.223 -0.128 0.000 2.949 260 L HA 0.000 4.340 4.340 0.000 0.000 0.249 260 L CA 0.000 54.742 54.840 -0.163 0.000 0.813 260 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502