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 2h1a_1_B DATA FIRST_RESID 40 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWAEPCKK EFPYMANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFMKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT MTESMIHDYM NLIKPGETS 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.611 174.600 0.019 0.000 1.055 40 S CA 0.000 58.210 58.200 0.017 0.000 1.107 40 S CB 0.000 63.210 63.200 0.017 0.000 0.593 41 D N 2.878 123.279 120.400 0.003 0.000 2.488 41 D HA 0.419 5.048 4.640 -0.020 0.000 0.238 41 D C 0.442 176.734 176.300 -0.014 0.000 1.138 41 D CA 0.656 54.655 54.000 -0.001 0.000 0.873 41 D CB 0.582 41.375 40.800 -0.011 0.000 1.183 41 D HN 0.682 nan 8.370 nan 0.000 0.458 42 A N 3.381 126.211 122.820 0.016 0.000 2.320 42 A HA 0.427 4.735 4.320 -0.020 0.000 0.287 42 A C -2.112 175.466 177.584 -0.011 0.000 1.181 42 A CA -1.389 50.671 52.037 0.037 0.000 0.831 42 A CB 0.085 19.180 19.000 0.159 0.000 1.102 42 A HN 0.357 nan 8.150 nan 0.000 0.513 43 P HA -0.021 nan 4.420 nan 0.000 0.260 43 P C -0.177 177.215 177.300 0.154 0.000 1.172 43 P CA 0.252 63.279 63.100 -0.122 0.000 0.760 43 P CB 0.342 31.787 31.700 -0.425 0.000 0.773 44 N N 2.631 121.383 118.700 0.086 0.000 2.483 44 N HA 0.536 5.264 4.740 -0.020 0.000 0.269 44 N C -0.851 174.759 175.510 0.167 0.000 1.209 44 N CA -0.102 52.965 53.050 0.028 0.000 0.969 44 N CB 0.050 38.523 38.487 -0.023 0.000 1.173 44 N HN 0.281 nan 8.380 nan 0.000 0.475 45 F N -1.247 118.747 119.950 0.073 0.000 2.719 45 F HA 0.570 5.085 4.527 -0.020 0.000 0.309 45 F C -1.814 174.013 175.800 0.044 0.000 1.138 45 F CA -1.156 56.883 58.000 0.066 0.000 0.943 45 F CB 0.535 39.595 39.000 0.100 0.000 1.304 45 F HN 0.060 nan 8.300 nan 0.000 0.445 46 V N 3.407 123.496 119.914 0.292 0.000 2.487 46 V HA 0.693 4.802 4.120 -0.020 0.000 0.298 46 V C -0.493 175.764 176.094 0.272 0.000 1.028 46 V CA -0.541 61.875 62.300 0.193 0.000 0.860 46 V CB 1.531 33.412 31.823 0.096 0.000 0.991 46 V HN 0.803 nan 8.190 nan 0.000 0.427 47 L N 2.985 124.369 121.223 0.268 0.000 2.359 47 L HA 0.623 4.951 4.340 -0.020 0.000 0.256 47 L C -0.320 176.625 176.870 0.125 0.000 1.026 47 L CA -0.836 54.111 54.840 0.179 0.000 0.828 47 L CB 2.926 45.089 42.059 0.173 0.000 1.406 47 L HN 0.531 nan 8.230 nan 0.000 0.413 48 E N 0.843 121.095 120.200 0.088 0.000 2.249 48 E HA 0.134 4.473 4.350 -0.020 0.000 0.280 48 E C -1.102 175.549 176.600 0.085 0.000 1.016 48 E CA -0.662 55.783 56.400 0.075 0.000 0.830 48 E CB 1.232 30.965 29.700 0.054 0.000 1.081 48 E HN 0.455 nan 8.360 nan 0.000 0.395 49 D N 1.196 121.650 120.400 0.090 0.000 2.371 49 D HA -0.087 4.542 4.640 -0.020 0.000 0.242 49 D C 0.937 177.301 176.300 0.107 0.000 1.218 49 D CA -0.180 53.882 54.000 0.103 0.000 0.945 49 D CB 0.528 41.387 40.800 0.099 0.000 1.137 49 D HN 0.424 nan 8.370 nan 0.000 0.464 50 T N -2.388 112.252 114.554 0.144 0.000 3.155 50 T HA -0.078 4.261 4.350 -0.020 0.000 0.264 50 T C 0.710 175.524 174.700 0.190 0.000 1.160 50 T CA 0.373 62.587 62.100 0.190 0.000 1.075 50 T CB -0.383 68.689 68.868 0.340 0.000 0.921 50 T HN 0.341 nan 8.240 nan 0.000 0.533 51 N N 0.727 119.507 118.700 0.134 0.000 2.236 51 N HA 0.278 5.006 4.740 -0.020 0.000 0.196 51 N C 1.475 177.025 175.510 0.068 0.000 1.114 51 N CA 0.631 53.744 53.050 0.105 0.000 0.859 51 N CB 0.675 39.214 38.487 0.088 0.000 0.982 51 N HN 0.639 nan 8.380 nan 0.000 0.493 52 G N 0.814 109.650 108.800 0.060 0.000 2.175 52 G HA2 -0.284 3.664 3.960 -0.020 0.000 0.244 52 G HA3 -0.284 3.664 3.960 -0.020 0.000 0.244 52 G C 0.165 175.092 174.900 0.045 0.000 0.982 52 G CA -0.036 45.090 45.100 0.044 0.000 0.641 52 G HN 0.370 nan 8.290 nan 0.000 0.527 53 K N 1.050 121.482 120.400 0.053 0.000 2.234 53 K HA 0.447 4.755 4.320 -0.020 0.000 0.282 53 K C 0.535 177.168 176.600 0.054 0.000 1.039 53 K CA -0.839 55.478 56.287 0.049 0.000 0.928 53 K CB 0.339 32.869 32.500 0.050 0.000 1.039 53 K HN 0.050 nan 8.250 nan 0.000 0.470 54 R N 4.206 124.734 120.500 0.047 0.000 2.389 54 R HA 0.270 4.598 4.340 -0.020 0.000 0.295 54 R C -0.125 176.203 176.300 0.047 0.000 1.075 54 R CA -0.053 56.078 56.100 0.050 0.000 1.005 54 R CB 0.211 30.536 30.300 0.041 0.000 0.987 54 R HN 0.614 nan 8.270 nan 0.000 0.452 55 I N 1.844 122.450 120.570 0.059 0.000 2.447 55 I HA 0.205 4.363 4.170 -0.020 0.000 0.287 55 I C -0.018 176.101 176.117 0.003 0.000 1.023 55 I CA -0.582 60.741 61.300 0.039 0.000 1.083 55 I CB 2.236 40.275 38.000 0.065 0.000 1.245 55 I HN 0.440 nan 8.210 nan 0.000 0.434 56 E N 5.005 125.172 120.200 -0.054 0.000 2.151 56 E HA 0.195 4.533 4.350 -0.020 0.000 0.275 56 E C 0.411 176.874 176.600 -0.228 0.000 0.936 56 E CA -0.641 55.677 56.400 -0.137 0.000 0.777 56 E CB 1.781 31.436 29.700 -0.075 0.000 1.108 56 E HN 0.576 nan 8.360 nan 0.000 0.401 57 L N 4.254 125.201 121.223 -0.461 0.000 2.042 57 L HA -0.217 4.111 4.340 -0.020 0.000 0.210 57 L C 2.031 178.774 176.870 -0.211 0.000 1.076 57 L CA 2.721 57.292 54.840 -0.448 0.000 0.749 57 L CB -0.675 40.912 42.059 -0.786 0.000 0.893 57 L HN 0.739 nan 8.230 nan 0.000 0.432 58 S N -1.730 113.869 115.700 -0.169 0.000 2.399 58 S HA -0.189 4.269 4.470 -0.020 0.000 0.231 58 S C 1.659 176.222 174.600 -0.062 0.000 1.022 58 S CA 1.096 59.242 58.200 -0.089 0.000 0.983 58 S CB -0.855 62.304 63.200 -0.068 0.000 0.803 58 S HN 0.502 nan 8.310 nan 0.000 0.480 59 D N 1.730 122.090 120.400 -0.065 0.000 2.354 59 D HA 0.024 4.652 4.640 -0.020 0.000 0.216 59 D C 1.185 177.468 176.300 -0.028 0.000 0.970 59 D CA 0.670 54.647 54.000 -0.039 0.000 0.905 59 D CB -0.281 40.499 40.800 -0.034 0.000 0.903 59 D HN 0.474 nan 8.370 nan 0.000 0.508 60 L N -0.045 121.156 121.223 -0.036 0.000 2.653 60 L HA 0.132 4.461 4.340 -0.020 0.000 0.231 60 L C 0.770 177.637 176.870 -0.006 0.000 1.153 60 L CA -0.221 54.610 54.840 -0.014 0.000 0.933 60 L CB 0.049 42.102 42.059 -0.011 0.000 1.175 60 L HN -0.275 nan 8.230 nan 0.000 0.473 61 K N 0.606 120.999 120.400 -0.011 0.000 2.485 61 K HA 0.178 4.486 4.320 -0.020 0.000 0.277 61 K C 1.240 177.843 176.600 0.005 0.000 0.990 61 K CA 1.027 57.313 56.287 -0.002 0.000 0.994 61 K CB 0.463 32.959 32.500 -0.005 0.000 0.906 61 K HN 0.254 nan 8.250 nan 0.000 0.488 62 G N 2.072 110.879 108.800 0.011 0.000 2.284 62 G HA2 -0.249 3.699 3.960 -0.020 0.000 0.230 62 G HA3 -0.249 3.699 3.960 -0.020 0.000 0.230 62 G C -0.161 174.751 174.900 0.020 0.000 1.021 62 G CA -0.114 44.994 45.100 0.013 0.000 0.619 62 G HN 0.512 nan 8.290 nan 0.000 0.510 63 K N 0.828 121.243 120.400 0.024 0.000 2.156 63 K HA 0.568 4.876 4.320 -0.020 0.000 0.250 63 K C 0.558 177.184 176.600 0.044 0.000 0.955 63 K CA -0.218 56.091 56.287 0.036 0.000 0.855 63 K CB 1.816 34.340 32.500 0.040 0.000 1.101 63 K HN 0.291 nan 8.250 nan 0.000 0.434 64 G N 0.628 109.463 108.800 0.058 0.000 2.432 64 G HA2 0.364 4.313 3.960 -0.020 0.000 0.257 64 G HA3 0.364 4.313 3.960 -0.020 0.000 0.257 64 G C -0.662 174.284 174.900 0.077 0.000 1.238 64 G CA -0.388 44.751 45.100 0.065 0.000 0.838 64 G HN 0.260 nan 8.290 nan 0.000 0.547 65 V N 2.583 122.541 119.914 0.074 0.000 2.444 65 V HA 0.305 4.413 4.120 -0.020 0.000 0.294 65 V C -0.888 175.267 176.094 0.101 0.000 1.022 65 V CA -0.720 61.630 62.300 0.083 0.000 0.850 65 V CB 1.540 33.395 31.823 0.053 0.000 0.992 65 V HN 0.668 nan 8.190 nan 0.000 0.426 66 F N 6.601 126.520 119.950 -0.053 0.000 2.377 66 F HA 0.568 5.084 4.527 -0.020 0.000 0.360 66 F C -0.303 175.443 175.800 -0.091 0.000 1.147 66 F CA -0.582 57.366 58.000 -0.088 0.000 1.170 66 F CB 0.869 39.774 39.000 -0.157 0.000 1.339 66 F HN 0.438 nan 8.300 nan 0.000 0.552 67 L N 7.664 128.825 121.223 -0.104 0.000 2.264 67 L HA 0.365 4.693 4.340 -0.020 0.000 0.287 67 L C -0.789 176.029 176.870 -0.086 0.000 1.039 67 L CA 0.044 54.844 54.840 -0.067 0.000 0.829 67 L CB 0.311 42.353 42.059 -0.028 0.000 1.211 67 L HN 0.598 nan 8.230 nan 0.000 0.427 68 N N 4.924 123.575 118.700 -0.081 0.000 2.446 68 N HA 0.271 5.000 4.740 -0.020 0.000 0.265 68 N C -1.456 174.093 175.510 0.066 0.000 0.975 68 N CA -0.489 52.591 53.050 0.051 0.000 0.928 68 N CB 0.711 39.286 38.487 0.146 0.000 1.160 68 N HN 0.362 nan 8.380 nan 0.000 0.495 69 F N 4.589 124.638 119.950 0.165 0.000 2.411 69 F HA 0.432 4.947 4.527 -0.020 0.000 0.355 69 F C 0.365 176.270 175.800 0.174 0.000 1.117 69 F CA -0.428 57.651 58.000 0.132 0.000 1.139 69 F CB 0.569 39.598 39.000 0.048 0.000 1.120 69 F HN 0.342 nan 8.300 nan 0.000 0.493 70 W N 2.310 123.594 121.300 -0.027 0.000 3.062 70 W HA 0.839 5.488 4.660 -0.018 0.000 0.336 70 W C -1.166 175.010 176.519 -0.572 0.000 1.224 70 W CA -1.913 55.266 57.345 -0.275 0.000 1.159 70 W CB 1.335 30.649 29.460 -0.243 0.000 1.454 70 W HN 0.740 nan 8.180 nan 0.000 0.569 71 G N -0.154 108.029 108.800 -1.028 0.000 2.619 71 G HA2 0.432 4.381 3.960 -0.020 0.000 0.296 71 G HA3 0.432 4.381 3.960 -0.020 0.000 0.296 71 G C 0.430 174.611 174.900 -1.197 0.000 1.334 71 G CA -0.088 43.997 45.100 -1.692 0.000 0.934 71 G HN 0.750 nan 8.290 nan 0.000 0.476 72 T N -2.676 111.332 114.554 -0.910 0.000 3.051 72 T HA -0.132 4.206 4.350 -0.020 0.000 0.269 72 T C 1.650 176.250 174.700 -0.166 0.000 1.127 72 T CA 1.781 63.502 62.100 -0.632 0.000 1.107 72 T CB -0.344 68.424 68.868 -0.168 0.000 0.898 72 T HN 0.779 nan 8.240 nan 0.000 0.517 73 W N 1.670 122.898 121.300 -0.119 0.000 3.256 73 W HA 0.696 5.345 4.660 -0.019 0.000 0.269 73 W C 0.408 176.911 176.519 -0.027 0.000 1.310 73 W CA -0.866 56.454 57.345 -0.041 0.000 1.673 73 W CB -0.177 29.253 29.460 -0.050 0.000 1.115 73 W HN 0.276 nan 8.180 nan 0.000 0.686 74 A N 2.125 124.738 122.820 -0.345 0.000 2.279 74 A HA 0.288 4.596 4.320 -0.020 0.000 0.306 74 A C 1.288 178.830 177.584 -0.070 0.000 1.300 74 A CA -0.408 51.530 52.037 -0.166 0.000 0.925 74 A CB 0.502 19.308 19.000 -0.325 0.000 1.152 74 A HN 0.264 nan 8.150 nan 0.000 0.544 75 E N 2.604 122.818 120.200 0.023 0.000 2.110 75 E HA -0.143 4.195 4.350 -0.020 0.000 0.193 75 E C -0.815 175.771 176.600 -0.022 0.000 0.988 75 E CA 1.484 57.893 56.400 0.015 0.000 0.804 75 E CB -1.239 28.488 29.700 0.045 0.000 0.745 75 E HN 0.561 nan 8.360 nan 0.000 0.458 76 P HA -0.122 nan 4.420 nan 0.000 0.216 76 P C 1.281 178.554 177.300 -0.046 0.000 1.150 76 P CA 1.095 64.192 63.100 -0.006 0.000 0.843 76 P CB -0.067 31.651 31.700 0.030 0.000 0.787 77 C N -0.707 118.535 119.300 -0.097 0.000 2.410 77 C HA -0.112 4.337 4.460 -0.020 0.000 0.281 77 C C 2.442 177.303 174.990 -0.214 0.000 1.318 77 C CA 0.785 59.687 59.018 -0.192 0.000 1.776 77 C CB -1.433 26.036 27.740 -0.452 0.000 1.942 77 C HN 0.305 nan 8.230 nan 0.000 0.508 78 K N 0.520 120.785 120.400 -0.226 0.000 2.147 78 K HA -0.159 4.149 4.320 -0.020 0.000 0.205 78 K C 2.075 178.471 176.600 -0.339 0.000 1.049 78 K CA 1.322 57.294 56.287 -0.526 0.000 0.936 78 K CB -0.039 32.230 32.500 -0.384 0.000 0.722 78 K HN 0.282 nan 8.250 nan 0.000 0.446 79 K N 0.824 121.092 120.400 -0.220 0.000 2.128 79 K HA -0.003 4.305 4.320 -0.020 0.000 0.202 79 K C 1.512 177.785 176.600 -0.545 0.000 1.050 79 K CA 1.038 57.130 56.287 -0.325 0.000 0.966 79 K CB 0.354 32.722 32.500 -0.220 0.000 0.759 79 K HN 0.088 nan 8.250 nan 0.000 0.454 80 E N -0.770 119.295 120.200 -0.224 0.000 2.158 80 E HA -0.094 4.244 4.350 -0.020 0.000 0.191 80 E C 1.492 178.176 176.600 0.139 0.000 0.982 80 E CA 0.538 56.922 56.400 -0.026 0.000 0.823 80 E CB -0.069 29.732 29.700 0.168 0.000 0.766 80 E HN 0.123 nan 8.360 nan 0.000 0.468 81 F N 0.901 120.792 119.950 -0.098 0.000 2.095 81 F HA -0.087 4.427 4.527 -0.021 0.000 0.298 81 F C -0.694 175.150 175.800 0.073 0.000 1.104 81 F CA 0.575 58.588 58.000 0.021 0.000 1.232 81 F CB -1.680 37.332 39.000 0.019 0.000 0.987 81 F HN 0.035 nan 8.300 nan 0.000 0.475 82 P HA -0.207 nan 4.420 nan 0.000 0.216 82 P C 1.507 178.914 177.300 0.179 0.000 1.153 82 P CA 1.625 64.790 63.100 0.109 0.000 0.858 82 P CB -0.245 31.473 31.700 0.031 0.000 0.789 83 Y N -1.246 119.108 120.300 0.090 0.000 2.145 83 Y HA -0.110 4.431 4.550 -0.014 0.000 0.286 83 Y C 2.472 178.367 175.900 -0.008 0.000 1.145 83 Y CA 0.663 58.791 58.100 0.048 0.000 1.148 83 Y CB -1.690 36.798 38.460 0.045 0.000 0.981 83 Y HN -0.051 nan 8.280 nan 0.000 0.507 84 M N -0.564 119.078 119.600 0.071 0.000 2.117 84 M HA -0.198 4.270 4.480 -0.020 0.000 0.262 84 M C 2.477 178.726 176.300 -0.086 0.000 1.065 84 M CA 1.832 56.994 55.300 -0.230 0.000 1.114 84 M CB -0.521 31.722 32.600 -0.595 0.000 1.361 84 M HN 0.244 nan 8.290 nan 0.000 0.408 85 A N 0.370 123.275 122.820 0.143 0.000 1.902 85 A HA -0.203 4.106 4.320 -0.020 0.000 0.217 85 A C 1.891 179.609 177.584 0.223 0.000 1.181 85 A CA 2.271 54.467 52.037 0.266 0.000 0.623 85 A CB -0.918 18.199 19.000 0.195 0.000 0.818 85 A HN 0.513 nan 8.150 nan 0.000 0.443 86 N N -0.627 118.182 118.700 0.182 0.000 2.142 86 N HA -0.134 4.595 4.740 -0.020 0.000 0.186 86 N C 1.872 177.495 175.510 0.188 0.000 1.023 86 N CA 1.523 54.674 53.050 0.167 0.000 0.852 86 N CB -0.194 38.393 38.487 0.167 0.000 0.998 86 N HN 0.389 nan 8.380 nan 0.000 0.424 87 Q N -0.842 119.077 119.800 0.197 0.000 2.167 87 Q HA -0.122 4.206 4.340 -0.020 0.000 0.202 87 Q C 1.542 177.780 176.000 0.396 0.000 0.970 87 Q CA 0.835 56.819 55.803 0.301 0.000 0.855 87 Q CB -0.608 28.246 28.738 0.193 0.000 0.911 87 Q HN 0.553 nan 8.270 nan 0.000 0.438 88 Y N 2.099 122.458 120.300 0.099 0.000 2.274 88 Y HA -0.184 4.354 4.550 -0.021 0.000 0.290 88 Y C 1.905 177.869 175.900 0.106 0.000 1.145 88 Y CA 1.278 59.428 58.100 0.084 0.000 1.203 88 Y CB 0.049 38.528 38.460 0.031 0.000 0.984 88 Y HN 0.013 nan 8.280 nan 0.000 0.533 89 K N -1.384 119.097 120.400 0.136 0.000 2.160 89 K HA -0.284 4.024 4.320 -0.020 0.000 0.206 89 K C 1.873 178.462 176.600 -0.018 0.000 1.047 89 K CA 1.888 58.190 56.287 0.025 0.000 0.930 89 K CB -0.324 32.221 32.500 0.074 0.000 0.720 89 K HN 0.466 nan 8.250 nan 0.000 0.450 90 H N -0.835 118.201 119.070 -0.057 0.000 2.399 90 H HA 0.058 4.605 4.556 -0.015 0.000 0.300 90 H C 1.416 176.559 175.328 -0.308 0.000 1.048 90 H CA 1.195 57.118 56.048 -0.209 0.000 1.370 90 H CB 0.091 29.671 29.762 -0.303 0.000 1.428 90 H HN 0.051 nan 8.280 nan 0.000 0.534 91 F N 0.736 120.578 119.950 -0.180 0.000 2.512 91 F HA 0.104 4.618 4.527 -0.023 0.000 0.296 91 F C 2.437 178.075 175.800 -0.269 0.000 1.110 91 F CA 0.642 58.508 58.000 -0.223 0.000 1.446 91 F CB -0.040 38.926 39.000 -0.056 0.000 1.092 91 F HN 0.115 nan 8.300 nan 0.000 0.554 92 K N 0.811 121.033 120.400 -0.297 0.000 2.034 92 K HA -0.230 4.078 4.320 -0.020 0.000 0.214 92 K C 1.871 178.331 176.600 -0.232 0.000 1.051 92 K CA 1.993 58.018 56.287 -0.436 0.000 0.931 92 K CB -0.304 31.687 32.500 -0.848 0.000 0.715 92 K HN 0.275 nan 8.250 nan 0.000 0.446 93 S N -0.218 115.328 115.700 -0.256 0.000 2.671 93 S HA 0.094 4.553 4.470 -0.020 0.000 0.220 93 S C 0.890 175.368 174.600 -0.204 0.000 0.951 93 S CA -0.272 57.810 58.200 -0.197 0.000 0.932 93 S CB 0.515 63.601 63.200 -0.191 0.000 0.777 93 S HN 0.270 nan 8.310 nan 0.000 0.508 94 Q N 0.704 120.375 119.800 -0.216 0.000 2.282 94 Q HA 0.283 4.611 4.340 -0.020 0.000 0.206 94 Q C 1.169 177.154 176.000 -0.025 0.000 0.878 94 Q CA 0.527 56.244 55.803 -0.144 0.000 0.944 94 Q CB 0.482 29.104 28.738 -0.193 0.000 1.100 94 Q HN 0.785 nan 8.270 nan 0.000 0.509 95 G N 0.806 109.596 108.800 -0.017 0.000 2.137 95 G HA2 -0.231 3.717 3.960 -0.020 0.000 0.237 95 G HA3 -0.231 3.717 3.960 -0.020 0.000 0.237 95 G C 0.023 174.962 174.900 0.065 0.000 1.002 95 G CA 0.203 45.315 45.100 0.021 0.000 0.702 95 G HN 0.200 nan 8.290 nan 0.000 0.515 96 V N 0.360 120.335 119.914 0.102 0.000 2.407 96 V HA 0.616 4.724 4.120 -0.020 0.000 0.278 96 V C 0.382 176.579 176.094 0.172 0.000 1.037 96 V CA -0.546 61.835 62.300 0.135 0.000 0.900 96 V CB 1.706 33.624 31.823 0.159 0.000 0.983 96 V HN 0.405 nan 8.190 nan 0.000 0.459 97 E N 4.097 124.391 120.200 0.156 0.000 2.214 97 E HA 0.574 4.913 4.350 -0.020 0.000 0.274 97 E C -0.924 175.746 176.600 0.118 0.000 0.977 97 E CA -0.470 56.045 56.400 0.191 0.000 0.827 97 E CB 1.461 31.236 29.700 0.126 0.000 1.130 97 E HN 0.560 nan 8.360 nan 0.000 0.394 98 I N 3.398 123.967 120.570 -0.002 0.000 2.359 98 I HA 0.293 4.451 4.170 -0.020 0.000 0.294 98 I C -0.747 175.327 176.117 -0.073 0.000 0.987 98 I CA -1.067 60.129 61.300 -0.172 0.000 1.225 98 I CB 1.614 39.188 38.000 -0.710 0.000 1.366 98 I HN 0.210 nan 8.210 nan 0.000 0.466 99 V N 6.092 125.999 119.914 -0.011 0.000 2.326 99 V HA 0.453 4.561 4.120 -0.020 0.000 0.281 99 V C 0.301 176.402 176.094 0.012 0.000 1.015 99 V CA -0.601 61.717 62.300 0.030 0.000 0.823 99 V CB 1.248 33.113 31.823 0.071 0.000 1.009 99 V HN 0.815 nan 8.190 nan 0.000 0.436 100 A N 5.234 128.111 122.820 0.095 0.000 2.366 100 A HA 0.661 4.969 4.320 -0.020 0.000 0.322 100 A C -0.207 177.615 177.584 0.397 0.000 1.397 100 A CA -0.381 51.784 52.037 0.215 0.000 0.984 100 A CB 0.449 19.571 19.000 0.204 0.000 1.149 100 A HN 0.651 nan 8.150 nan 0.000 0.540 101 V N 4.838 124.817 119.914 0.108 0.000 2.372 101 V HA 0.069 4.178 4.120 -0.020 0.000 0.261 101 V C 0.744 176.734 176.094 -0.173 0.000 1.055 101 V CA -0.701 61.508 62.300 -0.152 0.000 0.930 101 V CB 0.315 31.669 31.823 -0.782 0.000 1.031 101 V HN 0.910 nan 8.190 nan 0.000 0.479 102 N N 4.242 122.773 118.700 -0.282 0.000 2.497 102 N HA 0.085 4.813 4.740 -0.020 0.000 0.271 102 N C -0.501 174.739 175.510 -0.451 0.000 1.142 102 N CA -0.245 52.282 53.050 -0.870 0.000 0.965 102 N CB 1.772 39.773 38.487 -0.810 0.000 1.077 102 N HN 0.395 nan 8.380 nan 0.000 0.462 103 V N 3.847 123.497 119.914 -0.441 0.000 2.267 103 V HA 0.304 4.412 4.120 -0.020 0.000 0.254 103 V C 1.316 177.375 176.094 -0.059 0.000 1.144 103 V CA 0.449 62.671 62.300 -0.129 0.000 0.992 103 V CB -0.075 31.753 31.823 0.008 0.000 1.199 103 V HN 1.013 nan 8.190 nan 0.000 0.493 104 G N 3.652 112.407 108.800 -0.075 0.000 2.175 104 G HA2 -0.189 3.759 3.960 -0.020 0.000 0.244 104 G HA3 -0.189 3.759 3.960 -0.020 0.000 0.244 104 G C 0.064 174.948 174.900 -0.027 0.000 0.982 104 G CA 0.016 45.101 45.100 -0.024 0.000 0.641 104 G HN 0.570 nan 8.290 nan 0.000 0.527 105 E N 0.626 120.782 120.200 -0.074 0.000 2.254 105 E HA 0.567 4.905 4.350 -0.020 0.000 0.261 105 E C 0.867 177.439 176.600 -0.047 0.000 1.051 105 E CA -0.042 56.327 56.400 -0.052 0.000 0.902 105 E CB 1.035 30.671 29.700 -0.106 0.000 1.168 105 E HN 0.458 nan 8.360 nan 0.000 0.423 106 S N 0.397 116.086 115.700 -0.019 0.000 2.593 106 S HA 0.026 4.485 4.470 -0.020 0.000 0.269 106 S C 0.966 175.558 174.600 -0.012 0.000 1.334 106 S CA -0.453 57.739 58.200 -0.013 0.000 1.015 106 S CB 1.329 64.529 63.200 -0.001 0.000 0.912 106 S HN 0.668 nan 8.310 nan 0.000 0.541 107 K N 0.691 121.073 120.400 -0.029 0.000 2.160 107 K HA -0.173 4.135 4.320 -0.020 0.000 0.206 107 K C 1.705 178.271 176.600 -0.056 0.000 1.047 107 K CA 1.994 58.243 56.287 -0.062 0.000 0.930 107 K CB -0.698 31.732 32.500 -0.116 0.000 0.720 107 K HN 0.832 nan 8.250 nan 0.000 0.450 108 I N -1.822 118.741 120.570 -0.011 0.000 2.333 108 I HA 0.059 4.217 4.170 -0.020 0.000 0.246 108 I C 2.204 178.392 176.117 0.119 0.000 1.106 108 I CA 1.284 62.613 61.300 0.049 0.000 1.411 108 I CB -0.715 37.310 38.000 0.042 0.000 1.082 108 I HN 0.017 nan 8.210 nan 0.000 0.420 109 A N 1.175 124.054 122.820 0.098 0.000 1.972 109 A HA -0.070 4.238 4.320 -0.020 0.000 0.219 109 A C 2.373 180.078 177.584 0.201 0.000 1.169 109 A CA 2.219 54.334 52.037 0.130 0.000 0.635 109 A CB -1.158 17.889 19.000 0.078 0.000 0.810 109 A HN 0.359 nan 8.150 nan 0.000 0.446 110 V N -0.957 119.067 119.914 0.184 0.000 2.346 110 V HA -0.220 3.889 4.120 -0.020 0.000 0.244 110 V C 2.274 178.634 176.094 0.444 0.000 1.037 110 V CA 1.886 64.369 62.300 0.306 0.000 1.029 110 V CB -1.133 30.820 31.823 0.215 0.000 0.663 110 V HN 0.690 nan 8.190 nan 0.000 0.454 111 H N 0.347 119.529 119.070 0.188 0.000 2.387 111 H HA -0.147 4.398 4.556 -0.019 0.000 0.299 111 H C 2.315 177.737 175.328 0.156 0.000 1.090 111 H CA 1.752 57.891 56.048 0.151 0.000 1.332 111 H CB 0.096 29.915 29.762 0.095 0.000 1.386 111 H HN 0.568 nan 8.280 nan 0.000 0.516 112 N N 0.117 118.987 118.700 0.283 0.000 2.084 112 N HA -0.169 4.560 4.740 -0.020 0.000 0.190 112 N C 1.688 177.338 175.510 0.234 0.000 1.030 112 N CA 0.872 54.045 53.050 0.204 0.000 0.849 112 N CB -0.191 38.409 38.487 0.188 0.000 1.012 112 N HN 0.144 nan 8.380 nan 0.000 0.423 113 F N 1.507 121.585 119.950 0.213 0.000 2.134 113 F HA -0.091 4.424 4.527 -0.020 0.000 0.299 113 F C 2.282 178.231 175.800 0.249 0.000 1.097 113 F CA 1.293 59.465 58.000 0.288 0.000 1.264 113 F CB -0.055 39.159 39.000 0.357 0.000 1.001 113 F HN -0.024 nan 8.300 nan 0.000 0.479 114 M N -0.150 119.671 119.600 0.369 0.000 2.117 114 M HA -0.242 4.227 4.480 -0.020 0.000 0.262 114 M C 2.257 178.550 176.300 -0.011 0.000 1.065 114 M CA 1.912 57.303 55.300 0.152 0.000 1.114 114 M CB -0.457 32.171 32.600 0.047 0.000 1.361 114 M HN 0.009 nan 8.290 nan 0.000 0.408 115 K N -0.011 120.369 120.400 -0.033 0.000 2.026 115 K HA -0.123 4.185 4.320 -0.020 0.000 0.208 115 K C 1.924 178.424 176.600 -0.167 0.000 1.048 115 K CA 1.784 58.015 56.287 -0.093 0.000 0.929 115 K CB -0.009 32.453 32.500 -0.064 0.000 0.713 115 K HN 0.138 nan 8.250 nan 0.000 0.439 116 S N -0.454 115.100 115.700 -0.244 0.000 2.402 116 S HA -0.082 4.376 4.470 -0.020 0.000 0.229 116 S C 0.758 174.838 174.600 -0.867 0.000 1.021 116 S CA 0.901 58.764 58.200 -0.561 0.000 0.974 116 S CB -0.122 62.649 63.200 -0.715 0.000 0.800 116 S HN 0.365 nan 8.310 nan 0.000 0.484 117 Y N 0.469 120.609 120.300 -0.267 0.000 2.636 117 Y HA 0.390 4.927 4.550 -0.021 0.000 0.260 117 Y C 1.438 177.272 175.900 -0.111 0.000 1.177 117 Y CA -0.380 57.588 58.100 -0.220 0.000 1.209 117 Y CB 0.036 38.291 38.460 -0.342 0.000 1.166 117 Y HN 0.226 nan 8.280 nan 0.000 0.531 118 G N 0.843 109.600 108.800 -0.071 0.000 2.273 118 G HA2 -0.273 3.675 3.960 -0.020 0.000 0.280 118 G HA3 -0.273 3.675 3.960 -0.020 0.000 0.280 118 G C -0.098 174.740 174.900 -0.103 0.000 1.047 118 G CA 0.178 45.236 45.100 -0.070 0.000 0.869 118 G HN 0.146 nan 8.290 nan 0.000 0.502 119 V N 1.029 120.828 119.914 -0.192 0.000 2.529 119 V HA 0.240 4.349 4.120 -0.020 0.000 0.292 119 V C 1.173 176.998 176.094 -0.448 0.000 1.028 119 V CA 0.706 62.702 62.300 -0.507 0.000 1.074 119 V CB 1.149 32.563 31.823 -0.682 0.000 0.958 119 V HN 0.727 nan 8.190 nan 0.000 0.481 120 N N 3.589 122.021 118.700 -0.447 0.000 2.197 120 N HA 0.149 4.877 4.740 -0.020 0.000 0.228 120 N C -0.548 174.935 175.510 -0.046 0.000 1.212 120 N CA -0.333 52.641 53.050 -0.126 0.000 0.883 120 N CB 0.356 38.894 38.487 0.084 0.000 1.107 120 N HN 0.477 nan 8.380 nan 0.000 0.519 121 F N -1.506 118.304 119.950 -0.232 0.000 2.631 121 F HA 0.860 5.374 4.527 -0.020 0.000 0.328 121 F C -2.898 172.742 175.800 -0.267 0.000 1.067 121 F CA -3.071 54.651 58.000 -0.464 0.000 0.969 121 F CB -0.057 38.323 39.000 -1.033 0.000 1.332 121 F HN -0.329 nan 8.300 nan 0.000 0.490 122 P HA 0.299 nan 4.420 nan 0.000 0.267 122 P C -1.119 176.287 177.300 0.176 0.000 1.205 122 P CA -0.157 63.005 63.100 0.103 0.000 0.765 122 P CB 1.153 32.910 31.700 0.095 0.000 0.828 123 V N 4.434 124.439 119.914 0.151 0.000 2.531 123 V HA 0.452 4.560 4.120 -0.020 0.000 0.301 123 V C 0.245 176.468 176.094 0.214 0.000 1.034 123 V CA -0.673 61.776 62.300 0.249 0.000 0.865 123 V CB 2.076 34.075 31.823 0.294 0.000 0.995 123 V HN 0.425 nan 8.190 nan 0.000 0.424 124 V N 3.176 123.213 119.914 0.205 0.000 2.960 124 V HA 0.719 4.827 4.120 -0.020 0.000 0.315 124 V C -0.727 175.413 176.094 0.076 0.000 1.087 124 V CA -1.018 61.360 62.300 0.130 0.000 0.982 124 V CB 2.200 34.098 31.823 0.124 0.000 1.039 124 V HN 0.634 nan 8.190 nan 0.000 0.437 125 L N 1.890 123.135 121.223 0.037 0.000 2.295 125 L HA 0.487 4.815 4.340 -0.020 0.000 0.281 125 L C -0.533 176.315 176.870 -0.037 0.000 1.018 125 L CA -0.213 54.621 54.840 -0.011 0.000 0.841 125 L CB 1.187 43.249 42.059 0.006 0.000 1.218 125 L HN 0.767 nan 8.230 nan 0.000 0.424 126 D N 1.429 121.781 120.400 -0.079 0.000 2.741 126 D HA 0.022 4.650 4.640 -0.020 0.000 0.233 126 D C 1.572 177.845 176.300 -0.045 0.000 1.160 126 D CA -0.099 53.859 54.000 -0.071 0.000 1.003 126 D CB 0.685 41.435 40.800 -0.083 0.000 1.064 126 D HN 0.614 nan 8.370 nan 0.000 0.503 127 T N -1.022 113.514 114.554 -0.031 0.000 2.788 127 T HA -0.238 4.101 4.350 -0.020 0.000 0.268 127 T C 1.129 175.819 174.700 -0.016 0.000 1.044 127 T CA 1.325 63.411 62.100 -0.024 0.000 1.139 127 T CB -0.126 68.733 68.868 -0.015 0.000 0.867 127 T HN 0.278 nan 8.240 nan 0.000 0.454 128 D N 0.494 120.887 120.400 -0.011 0.000 2.349 128 D HA 0.117 4.745 4.640 -0.020 0.000 0.214 128 D C 0.961 177.257 176.300 -0.007 0.000 1.063 128 D CA -0.345 53.650 54.000 -0.007 0.000 0.847 128 D CB -0.534 40.265 40.800 -0.002 0.000 0.933 128 D HN 0.483 nan 8.370 nan 0.000 0.513 129 R N -0.601 119.895 120.500 -0.007 0.000 3.875 129 R HA -0.255 4.074 4.340 -0.020 0.000 0.321 129 R C 0.949 177.249 176.300 -0.001 0.000 1.196 129 R CA 1.040 57.141 56.100 0.001 0.000 0.868 129 R CB -2.311 27.991 30.300 0.004 0.000 1.333 129 R HN 0.342 nan 8.270 nan 0.000 0.522 130 Q N -0.114 119.685 119.800 -0.002 0.000 2.172 130 Q HA -0.037 4.291 4.340 -0.020 0.000 0.200 130 Q C 1.914 177.922 176.000 0.013 0.000 0.964 130 Q CA 1.541 57.347 55.803 0.004 0.000 0.855 130 Q CB 0.266 29.011 28.738 0.012 0.000 0.918 130 Q HN 0.313 nan 8.270 nan 0.000 0.444 131 V N 1.116 121.027 119.914 -0.004 0.000 2.358 131 V HA -0.249 3.860 4.120 -0.020 0.000 0.246 131 V C 2.178 178.337 176.094 0.108 0.000 1.047 131 V CA 1.462 63.763 62.300 -0.000 0.000 1.035 131 V CB -0.529 31.098 31.823 -0.326 0.000 0.658 131 V HN 0.345 nan 8.190 nan 0.000 0.452 132 L N 0.343 121.608 121.223 0.070 0.000 2.042 132 L HA -0.217 4.111 4.340 -0.020 0.000 0.210 132 L C 2.136 178.916 176.870 -0.149 0.000 1.076 132 L CA 2.213 56.953 54.840 -0.167 0.000 0.749 132 L CB -0.674 41.344 42.059 -0.068 0.000 0.893 132 L HN 0.288 nan 8.230 nan 0.000 0.432 133 D N 0.123 120.489 120.400 -0.056 0.000 2.144 133 D HA -0.126 4.502 4.640 -0.020 0.000 0.200 133 D C 2.263 178.536 176.300 -0.046 0.000 0.978 133 D CA 1.404 55.376 54.000 -0.047 0.000 0.833 133 D CB -0.229 40.554 40.800 -0.028 0.000 0.961 133 D HN 0.546 nan 8.370 nan 0.000 0.470 134 A N -0.020 122.791 122.820 -0.015 0.000 1.978 134 A HA -0.200 4.108 4.320 -0.020 0.000 0.220 134 A C 1.683 179.159 177.584 -0.180 0.000 1.170 134 A CA 1.119 53.127 52.037 -0.047 0.000 0.636 134 A CB -0.810 18.211 19.000 0.035 0.000 0.810 134 A HN 0.260 nan 8.150 nan 0.000 0.448 135 Y N -1.237 118.922 120.300 -0.236 0.000 2.482 135 Y HA 0.177 4.715 4.550 -0.019 0.000 0.270 135 Y C 0.505 176.269 175.900 -0.227 0.000 1.152 135 Y CA 0.151 58.032 58.100 -0.366 0.000 1.292 135 Y CB 0.187 38.209 38.460 -0.730 0.000 1.070 135 Y HN 0.466 nan 8.280 nan 0.000 0.528 136 D N -0.835 119.523 120.400 -0.070 0.000 2.705 136 D HA -0.167 4.461 4.640 -0.020 0.000 0.240 136 D C 0.578 176.873 176.300 -0.009 0.000 1.137 136 D CA 0.522 54.502 54.000 -0.034 0.000 0.677 136 D CB -0.895 39.897 40.800 -0.013 0.000 1.049 136 D HN 0.144 nan 8.370 nan 0.000 0.427 137 V N -0.043 119.819 119.914 -0.087 0.000 2.403 137 V HA -0.082 4.026 4.120 -0.020 0.000 0.239 137 V C 2.300 178.373 176.094 -0.036 0.000 1.041 137 V CA 1.133 63.379 62.300 -0.090 0.000 1.051 137 V CB -0.517 31.071 31.823 -0.391 0.000 0.704 137 V HN 0.446 nan 8.190 nan 0.000 0.472 138 S N 0.435 116.114 115.700 -0.034 0.000 2.498 138 S HA -0.164 4.294 4.470 -0.020 0.000 0.291 138 S C -1.202 173.435 174.600 0.061 0.000 1.074 138 S CA 1.329 59.540 58.200 0.018 0.000 1.034 138 S CB -1.117 62.094 63.200 0.018 0.000 0.730 138 S HN 0.629 nan 8.310 nan 0.000 0.499 139 P HA 0.299 nan 4.420 nan 0.000 0.282 139 P C -0.767 176.590 177.300 0.096 0.000 1.274 139 P CA -0.032 63.113 63.100 0.075 0.000 0.770 139 P CB 0.600 32.327 31.700 0.045 0.000 0.867 140 L N 6.106 127.419 121.223 0.149 0.000 2.309 140 L HA 0.468 4.796 4.340 -0.020 0.000 0.282 140 L C -1.817 175.094 176.870 0.069 0.000 1.036 140 L CA -2.029 52.877 54.840 0.110 0.000 0.806 140 L CB 1.604 43.709 42.059 0.077 0.000 1.220 140 L HN 0.265 nan 8.230 nan 0.000 0.429 141 P HA 0.428 nan 4.420 nan 0.000 0.281 141 P C -0.942 176.414 177.300 0.092 0.000 1.264 141 P CA -0.445 62.712 63.100 0.095 0.000 0.824 141 P CB 1.407 33.178 31.700 0.118 0.000 1.092 142 T N 0.136 114.774 114.554 0.140 0.000 2.916 142 T HA 0.490 4.828 4.350 -0.020 0.000 0.298 142 T C -0.834 173.921 174.700 0.092 0.000 1.031 142 T CA -0.323 61.812 62.100 0.057 0.000 0.993 142 T CB 1.238 70.131 68.868 0.043 0.000 1.045 142 T HN 0.268 nan 8.240 nan 0.000 0.454 143 T N 3.090 117.554 114.554 -0.151 0.000 2.807 143 T HA 0.630 4.969 4.350 -0.020 0.000 0.279 143 T C -0.958 173.491 174.700 -0.417 0.000 0.993 143 T CA -0.460 61.497 62.100 -0.239 0.000 0.970 143 T CB 0.376 68.949 68.868 -0.491 0.000 0.950 143 T HN 0.316 nan 8.240 nan 0.000 0.441 144 F N 2.469 122.314 119.950 -0.175 0.000 2.436 144 F HA 0.501 5.017 4.527 -0.019 0.000 0.340 144 F C 0.145 175.814 175.800 -0.219 0.000 1.113 144 F CA -1.232 56.697 58.000 -0.119 0.000 1.022 144 F CB 0.921 39.967 39.000 0.076 0.000 1.128 144 F HN 0.225 nan 8.300 nan 0.000 0.466 145 L N 5.470 126.638 121.223 -0.091 0.000 2.255 145 L HA 0.477 4.805 4.340 -0.020 0.000 0.289 145 L C -0.545 176.335 176.870 0.016 0.000 1.046 145 L CA -0.265 54.508 54.840 -0.112 0.000 0.816 145 L CB 0.652 42.590 42.059 -0.201 0.000 1.197 145 L HN 0.536 nan 8.230 nan 0.000 0.427 146 I N 3.711 124.307 120.570 0.043 0.000 2.378 146 I HA 0.225 4.383 4.170 -0.020 0.000 0.291 146 I C 0.062 176.209 176.117 0.051 0.000 0.992 146 I CA -0.694 60.648 61.300 0.069 0.000 1.154 146 I CB 1.639 39.692 38.000 0.089 0.000 1.315 146 I HN 0.622 nan 8.210 nan 0.000 0.448 147 N N 7.226 125.953 118.700 0.046 0.000 2.408 147 N HA 0.285 5.013 4.740 -0.020 0.000 0.260 147 N C -2.299 173.233 175.510 0.037 0.000 1.242 147 N CA -1.998 51.077 53.050 0.041 0.000 0.959 147 N CB 0.006 38.514 38.487 0.036 0.000 1.201 147 N HN 0.167 nan 8.380 nan 0.000 0.511 148 P HA -0.063 nan 4.420 nan 0.000 0.223 148 P C 0.149 177.461 177.300 0.021 0.000 1.144 148 P CA 1.208 64.325 63.100 0.028 0.000 0.783 148 P CB 0.171 31.888 31.700 0.028 0.000 0.771 149 E N -1.459 118.754 120.200 0.022 0.000 2.435 149 E HA 0.198 4.536 4.350 -0.020 0.000 0.195 149 E C 1.449 178.058 176.600 0.016 0.000 1.029 149 E CA 0.721 57.131 56.400 0.017 0.000 0.865 149 E CB -0.741 28.969 29.700 0.018 0.000 0.833 149 E HN 0.144 nan 8.360 nan 0.000 0.510 150 G N 0.655 109.468 108.800 0.021 0.000 2.130 150 G HA2 -0.222 3.726 3.960 -0.020 0.000 0.216 150 G HA3 -0.222 3.726 3.960 -0.020 0.000 0.216 150 G C -0.191 174.730 174.900 0.034 0.000 0.999 150 G CA -0.161 44.952 45.100 0.022 0.000 0.686 150 G HN 0.011 nan 8.290 nan 0.000 0.515 151 K N 0.337 120.760 120.400 0.039 0.000 2.164 151 K HA 0.629 4.937 4.320 -0.020 0.000 0.258 151 K C 0.326 176.967 176.600 0.067 0.000 0.951 151 K CA -0.891 55.423 56.287 0.046 0.000 0.844 151 K CB 2.503 35.023 32.500 0.034 0.000 1.099 151 K HN 0.101 nan 8.250 nan 0.000 0.435 152 V N 3.049 123.017 119.914 0.091 0.000 2.479 152 V HA -0.021 4.087 4.120 -0.020 0.000 0.281 152 V C 1.501 177.640 176.094 0.074 0.000 1.031 152 V CA -0.100 62.277 62.300 0.128 0.000 1.038 152 V CB 0.693 32.645 31.823 0.215 0.000 0.981 152 V HN 0.692 nan 8.190 nan 0.000 0.478 153 V N 2.130 122.072 119.914 0.046 0.000 3.565 153 V HA 0.449 4.557 4.120 -0.020 0.000 0.260 153 V C 0.424 176.508 176.094 -0.016 0.000 1.231 153 V CA 0.606 62.917 62.300 0.018 0.000 1.100 153 V CB -0.162 31.672 31.823 0.019 0.000 0.807 153 V HN 0.777 nan 8.190 nan 0.000 0.454 154 K N -0.174 120.194 120.400 -0.053 0.000 2.583 154 K HA 0.614 4.922 4.320 -0.020 0.000 0.260 154 K C -1.949 174.509 176.600 -0.237 0.000 0.931 154 K CA -0.406 55.796 56.287 -0.142 0.000 0.849 154 K CB 2.547 34.926 32.500 -0.203 0.000 1.347 154 K HN -0.047 nan 8.250 nan 0.000 0.425 155 V N 3.819 123.560 119.914 -0.289 0.000 2.448 155 V HA 0.542 4.650 4.120 -0.020 0.000 0.295 155 V C -0.798 175.044 176.094 -0.419 0.000 1.025 155 V CA -0.828 61.170 62.300 -0.503 0.000 0.859 155 V CB 1.619 33.140 31.823 -0.503 0.000 0.988 155 V HN 0.538 nan 8.190 nan 0.000 0.431 156 V N 4.365 123.997 119.914 -0.471 0.000 2.409 156 V HA 0.669 4.777 4.120 -0.020 0.000 0.291 156 V C 0.292 176.258 176.094 -0.214 0.000 1.020 156 V CA -0.312 61.805 62.300 -0.306 0.000 0.848 156 V CB 1.881 33.501 31.823 -0.337 0.000 0.990 156 V HN 1.038 nan 8.190 nan 0.000 0.430 157 T N 1.259 115.741 114.554 -0.121 0.000 2.926 157 T HA 0.906 5.244 4.350 -0.020 0.000 0.289 157 T C 0.418 175.114 174.700 -0.005 0.000 1.054 157 T CA 0.164 62.227 62.100 -0.062 0.000 1.015 157 T CB 1.809 70.642 68.868 -0.059 0.000 1.167 157 T HN 1.856 nan 8.240 nan 0.000 0.526 158 G N 0.538 109.350 108.800 0.020 0.000 2.539 158 G HA2 -0.105 3.843 3.960 -0.020 0.000 0.256 158 G HA3 -0.105 3.843 3.960 -0.020 0.000 0.256 158 G C -0.082 174.858 174.900 0.065 0.000 1.233 158 G CA -0.094 45.031 45.100 0.041 0.000 0.936 158 G HN 1.180 nan 8.290 nan 0.000 0.571 159 T N 1.175 115.774 114.554 0.075 0.000 2.795 159 T HA 0.634 4.972 4.350 -0.020 0.000 0.282 159 T C 0.388 175.163 174.700 0.124 0.000 0.980 159 T CA -0.052 62.106 62.100 0.096 0.000 1.012 159 T CB 0.404 69.322 68.868 0.083 0.000 0.936 159 T HN 0.481 nan 8.240 nan 0.000 0.457 160 M N 3.735 123.433 119.600 0.163 0.000 2.227 160 M HA 0.327 4.795 4.480 -0.020 0.000 0.335 160 M C 0.741 177.159 176.300 0.196 0.000 1.053 160 M CA -0.836 54.578 55.300 0.190 0.000 0.973 160 M CB 1.827 34.586 32.600 0.265 0.000 1.623 160 M HN 0.696 nan 8.290 nan 0.000 0.434 161 T N -1.778 112.835 114.554 0.099 0.000 2.816 161 T HA 0.190 4.528 4.350 -0.020 0.000 0.282 161 T C 0.870 175.502 174.700 -0.114 0.000 0.993 161 T CA -0.604 61.503 62.100 0.012 0.000 0.994 161 T CB 1.179 70.017 68.868 -0.049 0.000 1.025 161 T HN 0.802 nan 8.240 nan 0.000 0.529 162 E N -0.146 119.760 120.200 -0.490 0.000 2.204 162 E HA -0.133 4.206 4.350 -0.020 0.000 0.194 162 E C 2.109 178.595 176.600 -0.189 0.000 0.989 162 E CA 0.918 57.026 56.400 -0.488 0.000 0.824 162 E CB -0.150 29.027 29.700 -0.871 0.000 0.756 162 E HN 0.702 nan 8.360 nan 0.000 0.477 163 S N -0.149 115.441 115.700 -0.183 0.000 2.368 163 S HA -0.128 4.330 4.470 -0.020 0.000 0.224 163 S C 1.961 176.503 174.600 -0.097 0.000 1.029 163 S CA 1.061 59.189 58.200 -0.121 0.000 0.988 163 S CB -0.048 63.073 63.200 -0.132 0.000 0.838 163 S HN 0.251 nan 8.310 nan 0.000 0.462 164 M N 0.467 119.976 119.600 -0.152 0.000 2.132 164 M HA 0.011 4.479 4.480 -0.020 0.000 0.263 164 M C 2.022 178.134 176.300 -0.313 0.000 1.065 164 M CA 1.319 56.423 55.300 -0.326 0.000 1.122 164 M CB -0.484 31.962 32.600 -0.257 0.000 1.365 164 M HN 0.340 nan 8.290 nan 0.000 0.411 165 I N -0.709 119.846 120.570 -0.025 0.000 2.127 165 I HA -0.380 3.778 4.170 -0.020 0.000 0.241 165 I C 2.710 178.805 176.117 -0.035 0.000 1.075 165 I CA 1.478 62.836 61.300 0.096 0.000 1.334 165 I CB -0.897 37.139 38.000 0.060 0.000 1.040 165 I HN 0.412 nan 8.210 nan 0.000 0.405 166 H N 1.381 120.384 119.070 -0.112 0.000 2.321 166 H HA -0.250 4.300 4.556 -0.010 0.000 0.295 166 H C 1.602 176.875 175.328 -0.091 0.000 1.102 166 H CA 2.470 58.479 56.048 -0.066 0.000 1.266 166 H CB -0.088 29.695 29.762 0.036 0.000 1.363 166 H HN 0.337 nan 8.280 nan 0.000 0.492 167 D N -0.380 120.011 120.400 -0.017 0.000 2.183 167 D HA -0.100 4.528 4.640 -0.020 0.000 0.203 167 D C 2.069 178.346 176.300 -0.039 0.000 0.969 167 D CA 0.663 54.637 54.000 -0.043 0.000 0.842 167 D CB -0.456 40.289 40.800 -0.092 0.000 0.957 167 D HN 0.432 nan 8.370 nan 0.000 0.484 168 Y N 0.390 120.676 120.300 -0.024 0.000 2.314 168 Y HA 0.058 4.599 4.550 -0.015 0.000 0.293 168 Y C 2.340 178.202 175.900 -0.064 0.000 1.129 168 Y CA 0.438 58.536 58.100 -0.002 0.000 1.201 168 Y CB -0.524 37.992 38.460 0.092 0.000 0.999 168 Y HN -0.022 nan 8.280 nan 0.000 0.541 169 M N -0.774 118.744 119.600 -0.136 0.000 2.200 169 M HA -0.176 4.292 4.480 -0.020 0.000 0.265 169 M C 1.934 178.022 176.300 -0.354 0.000 1.066 169 M CA 1.461 56.462 55.300 -0.498 0.000 1.127 169 M CB -0.457 31.241 32.600 -1.503 0.000 1.379 169 M HN 0.159 nan 8.290 nan 0.000 0.420 170 N N 1.133 119.678 118.700 -0.258 0.000 2.069 170 N HA -0.192 4.536 4.740 -0.020 0.000 0.191 170 N C 1.516 177.069 175.510 0.072 0.000 1.031 170 N CA 1.142 54.223 53.050 0.052 0.000 0.852 170 N CB -0.215 38.291 38.487 0.032 0.000 1.018 170 N HN 0.143 nan 8.380 nan 0.000 0.423 171 L N 1.049 122.311 121.223 0.066 0.000 2.021 171 L HA -0.136 4.193 4.340 -0.020 0.000 0.215 171 L C 1.700 178.611 176.870 0.068 0.000 1.074 171 L CA 1.767 56.657 54.840 0.084 0.000 0.760 171 L CB -0.625 41.510 42.059 0.126 0.000 0.889 171 L HN 0.520 nan 8.230 nan 0.000 0.433 172 I N -2.791 117.815 120.570 0.061 0.000 3.968 172 I HA 0.121 4.279 4.170 -0.020 0.000 0.328 172 I C 0.715 176.873 176.117 0.069 0.000 1.290 172 I CA -0.410 60.925 61.300 0.058 0.000 1.163 172 I CB -0.562 37.472 38.000 0.055 0.000 1.024 172 I HN 0.142 nan 8.210 nan 0.000 0.413 173 K N 2.028 122.482 120.400 0.090 0.000 2.382 173 K HA 0.327 4.635 4.320 -0.020 0.000 0.275 173 K C -1.979 174.667 176.600 0.077 0.000 1.009 173 K CA -1.127 55.225 56.287 0.110 0.000 0.970 173 K CB 0.176 32.789 32.500 0.189 0.000 0.934 173 K HN -0.171 nan 8.250 nan 0.000 0.479 174 P HA -0.231 nan 4.420 nan 0.000 0.208 174 P C 0.635 177.957 177.300 0.037 0.000 1.180 174 P CA 1.907 65.032 63.100 0.041 0.000 0.935 174 P CB -0.001 31.717 31.700 0.031 0.000 0.785 175 G N -2.114 106.705 108.800 0.032 0.000 2.844 175 G HA2 0.300 4.249 3.960 -0.020 0.000 0.204 175 G HA3 0.300 4.249 3.960 -0.020 0.000 0.204 175 G C -1.003 173.918 174.900 0.034 0.000 1.815 175 G CA -0.181 44.937 45.100 0.030 0.000 0.739 175 G HN 0.196 nan 8.290 nan 0.000 0.807 176 E N 0.173 120.385 120.200 0.020 0.000 2.263 176 E HA 0.538 4.876 4.350 -0.020 0.000 0.268 176 E C -1.438 175.158 176.600 -0.008 0.000 0.884 176 E CA -0.425 55.983 56.400 0.012 0.000 0.766 176 E CB 2.390 32.101 29.700 0.018 0.000 1.196 176 E HN 0.204 nan 8.360 nan 0.000 0.416 177 T N 1.606 116.141 114.554 -0.031 0.000 2.823 177 T HA 0.360 4.698 4.350 -0.020 0.000 0.279 177 T C 0.273 174.943 174.700 -0.050 0.000 0.998 177 T CA -0.755 61.319 62.100 -0.044 0.000 0.994 177 T CB 1.370 70.200 68.868 -0.064 0.000 0.960 177 T HN 0.324 nan 8.240 nan 0.000 0.448 178 S N 0.000 115.678 115.700 -0.037 0.000 2.498 178 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 178 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 178 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 178 S HN 0.000 nan 8.310 nan 0.000 0.517