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 1g58_1_A DATA FIRST_RESID 5 DATA SEQUENCE LLSSFGTPFE RVENALAALR EGRGVMVLDX XXXXNEGDMI FPAETMTVEQ DATA SEQUENCE MALTIRHGSG IVCLCITEDR RKQLDLPMMV EXXXXXXXXG FTVTIEAAEG DATA SEQUENCE VTTGVSAADR ITTVRAAIAD GAKPSDLNRP GHVFPLRAQA GGVLTRGGHT DATA SEQUENCE EATIDLMTLA GFKPAGVLCE LTNDDGTMAR APECIEFANK HNMALVTIED DATA SEQUENCE LVAYRQAHE 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.961 176.870 0.152 0.000 1.165 5 L CA 0.000 54.934 54.840 0.157 0.000 0.813 5 L CB 0.000 42.127 42.059 0.113 0.000 0.961 6 L N 0.137 121.410 121.223 0.083 0.000 2.056 6 L HA -0.001 4.339 4.340 0.000 0.000 0.207 6 L C 2.118 179.006 176.870 0.030 0.000 1.078 6 L CA 2.617 57.492 54.840 0.058 0.000 0.749 6 L CB -0.690 41.387 42.059 0.030 0.000 0.901 6 L HN 0.301 nan 8.230 nan 0.000 0.433 7 S N -0.445 115.261 115.700 0.010 0.000 2.368 7 S HA -0.146 4.324 4.470 0.000 0.000 0.225 7 S C 1.889 176.435 174.600 -0.090 0.000 1.030 7 S CA 1.483 59.665 58.200 -0.029 0.000 0.999 7 S CB -0.364 62.821 63.200 -0.026 0.000 0.844 7 S HN 0.721 nan 8.310 nan 0.000 0.459 8 S N 0.285 115.919 115.700 -0.110 0.000 2.395 8 S HA 0.157 4.627 4.470 0.000 0.000 0.225 8 S C 1.112 175.251 174.600 -0.768 0.000 1.027 8 S CA 0.696 58.659 58.200 -0.395 0.000 0.965 8 S CB -0.255 62.744 63.200 -0.335 0.000 0.812 8 S HN 0.530 nan 8.310 nan 0.000 0.482 9 F N 1.198 121.156 119.950 0.013 0.000 2.798 9 F HA 0.494 5.021 4.527 -0.000 0.000 0.328 9 F C 1.289 177.100 175.800 0.018 0.000 1.098 9 F CA 0.253 58.261 58.000 0.015 0.000 1.172 9 F CB 0.985 39.994 39.000 0.016 0.000 1.072 9 F HN 0.436 nan 8.300 nan 0.000 0.555 10 G N 0.716 109.588 108.800 0.120 0.000 2.566 10 G HA2 -0.017 3.943 3.960 0.000 0.000 0.599 10 G HA3 -0.017 3.943 3.960 0.000 0.000 0.599 10 G C -0.145 174.808 174.900 0.088 0.000 1.292 10 G CA -0.735 44.418 45.100 0.089 0.000 0.922 10 G HN 0.301 nan 8.290 nan 0.000 0.514 11 T N -0.988 113.605 114.554 0.064 0.000 2.766 11 T HA 0.547 4.897 4.350 0.000 0.000 0.295 11 T C -0.837 173.909 174.700 0.076 0.000 1.024 11 T CA -0.116 62.006 62.100 0.037 0.000 1.018 11 T CB 1.271 70.137 68.868 -0.005 0.000 1.002 11 T HN 0.334 nan 8.240 nan 0.000 0.532 12 P HA -0.091 nan 4.420 nan 0.000 0.215 12 P C 1.412 178.937 177.300 0.374 0.000 1.157 12 P CA 1.199 64.398 63.100 0.165 0.000 0.874 12 P CB -0.192 31.584 31.700 0.127 0.000 0.790 13 F N -0.011 120.024 119.950 0.142 0.000 2.171 13 F HA -0.092 4.435 4.527 0.000 0.000 0.300 13 F C 2.154 178.035 175.800 0.136 0.000 1.090 13 F CA 0.566 58.702 58.000 0.226 0.000 1.293 13 F CB -1.869 37.335 39.000 0.341 0.000 1.013 13 F HN 0.096 nan 8.300 nan 0.000 0.486 14 E N -0.010 120.344 120.200 0.256 0.000 2.152 14 E HA -0.132 4.219 4.350 0.000 0.000 0.192 14 E C 2.310 178.980 176.600 0.117 0.000 0.983 14 E CA 0.541 57.037 56.400 0.161 0.000 0.818 14 E CB -0.132 29.640 29.700 0.121 0.000 0.758 14 E HN 0.366 nan 8.360 nan 0.000 0.467 15 R N 0.489 121.061 120.500 0.120 0.000 2.075 15 R HA -0.097 4.243 4.340 0.000 0.000 0.232 15 R C 2.436 178.729 176.300 -0.012 0.000 1.126 15 R CA 1.075 57.221 56.100 0.078 0.000 0.963 15 R CB -0.364 29.983 30.300 0.078 0.000 0.858 15 R HN 0.066 nan 8.270 nan 0.000 0.435 16 V N 1.708 121.588 119.914 -0.056 0.000 2.261 16 V HA -0.233 3.887 4.120 0.000 0.000 0.246 16 V C 2.233 178.170 176.094 -0.262 0.000 1.047 16 V CA 1.837 63.974 62.300 -0.271 0.000 1.015 16 V CB -0.483 30.938 31.823 -0.671 0.000 0.642 16 V HN 0.344 nan 8.190 nan 0.000 0.446 17 E N 0.333 120.431 120.200 -0.170 0.000 2.110 17 E HA -0.219 4.132 4.350 0.000 0.000 0.193 17 E C 2.066 178.644 176.600 -0.037 0.000 0.988 17 E CA 1.335 57.679 56.400 -0.092 0.000 0.804 17 E CB -0.407 29.310 29.700 0.028 0.000 0.745 17 E HN 0.580 nan 8.360 nan 0.000 0.458 18 N N 1.231 119.932 118.700 0.001 0.000 2.120 18 N HA -0.132 4.609 4.740 0.000 0.000 0.188 18 N C 1.777 177.291 175.510 0.007 0.000 1.024 18 N CA 1.392 54.460 53.050 0.031 0.000 0.852 18 N CB -0.439 38.098 38.487 0.083 0.000 1.003 18 N HN 0.169 nan 8.380 nan 0.000 0.424 19 A N 1.031 123.829 122.820 -0.036 0.000 1.933 19 A HA -0.062 4.258 4.320 0.000 0.000 0.218 19 A C 2.315 179.876 177.584 -0.039 0.000 1.175 19 A CA 0.959 52.961 52.037 -0.059 0.000 0.628 19 A CB -0.694 18.243 19.000 -0.106 0.000 0.814 19 A HN 0.237 nan 8.150 nan 0.000 0.444 20 L N -0.873 120.316 121.223 -0.057 0.000 2.056 20 L HA -0.147 4.193 4.340 0.000 0.000 0.207 20 L C 3.055 179.938 176.870 0.022 0.000 1.078 20 L CA 1.025 55.852 54.840 -0.022 0.000 0.749 20 L CB -0.669 41.352 42.059 -0.063 0.000 0.901 20 L HN 0.399 nan 8.230 nan 0.000 0.433 21 A N 0.335 123.162 122.820 0.012 0.000 1.902 21 A HA -0.147 4.173 4.320 0.000 0.000 0.217 21 A C 2.586 180.203 177.584 0.055 0.000 1.181 21 A CA 1.734 53.789 52.037 0.030 0.000 0.623 21 A CB -0.736 18.280 19.000 0.027 0.000 0.818 21 A HN 0.381 nan 8.150 nan 0.000 0.443 22 A N -0.058 122.792 122.820 0.050 0.000 1.883 22 A HA -0.103 4.217 4.320 0.000 0.000 0.217 22 A C 2.188 179.825 177.584 0.088 0.000 1.186 22 A CA 1.610 53.682 52.037 0.060 0.000 0.624 22 A CB -0.732 18.288 19.000 0.033 0.000 0.822 22 A HN 0.484 nan 8.150 nan 0.000 0.444 23 L N -1.107 120.174 121.223 0.097 0.000 2.012 23 L HA -0.252 4.088 4.340 0.000 0.000 0.210 23 L C 2.887 179.960 176.870 0.338 0.000 1.073 23 L CA 1.910 56.854 54.840 0.173 0.000 0.748 23 L CB -0.545 41.641 42.059 0.212 0.000 0.891 23 L HN 0.363 nan 8.230 nan 0.000 0.431 24 R N 0.052 120.731 120.500 0.298 0.000 2.120 24 R HA -0.157 4.184 4.340 0.000 0.000 0.234 24 R C 1.922 178.338 176.300 0.194 0.000 1.123 24 R CA 1.244 57.489 56.100 0.241 0.000 0.975 24 R CB -0.243 30.069 30.300 0.021 0.000 0.866 24 R HN 0.482 nan 8.270 nan 0.000 0.446 25 E N -0.569 119.715 120.200 0.140 0.000 2.511 25 E HA 0.023 4.373 4.350 0.000 0.000 0.196 25 E C 0.767 177.439 176.600 0.120 0.000 1.066 25 E CA 0.396 56.860 56.400 0.108 0.000 0.871 25 E CB 0.404 30.152 29.700 0.079 0.000 0.863 25 E HN 0.539 nan 8.360 nan 0.000 0.520 26 G N 1.771 110.662 108.800 0.153 0.000 2.132 26 G HA2 -0.287 3.673 3.960 0.000 0.000 0.234 26 G HA3 -0.287 3.673 3.960 0.000 0.000 0.234 26 G C 0.115 175.110 174.900 0.159 0.000 0.989 26 G CA -0.074 45.112 45.100 0.142 0.000 0.676 26 G HN 0.127 nan 8.290 nan 0.000 0.522 27 R N -0.210 120.378 120.500 0.147 0.000 2.691 27 R HA 0.641 4.981 4.340 0.000 0.000 0.259 27 R C 0.941 177.314 176.300 0.121 0.000 1.048 27 R CA -0.148 56.043 56.100 0.151 0.000 1.086 27 R CB 0.967 31.327 30.300 0.100 0.000 1.166 27 R HN 0.242 nan 8.270 nan 0.000 0.526 28 G N -0.122 108.714 108.800 0.060 0.000 2.531 28 G HA2 0.501 4.461 3.960 0.000 0.000 0.313 28 G HA3 0.501 4.461 3.960 0.000 0.000 0.313 28 G C -1.030 173.698 174.900 -0.286 0.000 1.238 28 G CA -0.469 44.376 45.100 -0.426 0.000 0.994 28 G HN 0.260 nan 8.290 nan 0.000 0.493 29 V N 0.917 120.588 119.914 -0.405 0.000 2.709 29 V HA 0.396 4.516 4.120 0.000 0.000 0.308 29 V C -0.401 175.552 176.094 -0.236 0.000 1.062 29 V CA -0.835 61.318 62.300 -0.245 0.000 0.901 29 V CB 1.918 33.625 31.823 -0.193 0.000 1.003 29 V HN 0.605 nan 8.190 nan 0.000 0.425 30 M N 4.159 123.653 119.600 -0.178 0.000 2.144 30 M HA 0.450 4.930 4.480 0.000 0.000 0.356 30 M C -0.680 175.542 176.300 -0.130 0.000 1.217 30 M CA -0.326 54.895 55.300 -0.132 0.000 1.087 30 M CB 1.255 33.795 32.600 -0.101 0.000 1.609 30 M HN 0.370 nan 8.290 nan 0.000 0.467 31 V N 6.169 126.050 119.914 -0.055 0.000 2.357 31 V HA 0.460 4.580 4.120 0.000 0.000 0.284 31 V C 0.011 176.166 176.094 0.102 0.000 1.018 31 V CA -0.655 61.648 62.300 0.004 0.000 0.841 31 V CB 1.403 33.262 31.823 0.061 0.000 0.991 31 V HN 0.686 nan 8.190 nan 0.000 0.437 32 L N 3.714 124.951 121.223 0.023 0.000 2.322 32 L HA 0.713 5.053 4.340 0.000 0.000 0.279 32 L C -0.265 176.605 176.870 0.001 0.000 1.036 32 L CA -0.467 54.415 54.840 0.071 0.000 0.807 32 L CB 1.496 43.565 42.059 0.018 0.000 1.226 32 L HN 0.471 nan 8.230 nan 0.000 0.433 40 E N 0.515 120.744 120.200 0.048 0.000 2.260 40 E HA 0.545 4.896 4.350 0.000 0.000 0.266 40 E C -1.230 175.382 176.600 0.019 0.000 0.887 40 E CA -0.510 55.896 56.400 0.011 0.000 0.777 40 E CB 2.003 31.703 29.700 -0.001 0.000 1.205 40 E HN 0.245 nan 8.360 nan 0.000 0.414 41 G N 3.154 111.915 108.800 -0.064 0.000 2.461 41 G HA2 0.460 4.420 3.960 0.000 0.000 0.323 41 G HA3 0.460 4.420 3.960 0.000 0.000 0.323 41 G C -1.054 173.737 174.900 -0.182 0.000 1.229 41 G CA -0.476 44.590 45.100 -0.057 0.000 0.941 41 G HN 0.444 nan 8.290 nan 0.000 0.477 42 D N 1.379 121.664 120.400 -0.191 0.000 2.362 42 D HA 0.402 5.042 4.640 0.000 0.000 0.247 42 D C 0.193 176.417 176.300 -0.127 0.000 1.050 42 D CA -0.256 53.618 54.000 -0.210 0.000 0.839 42 D CB 1.928 42.557 40.800 -0.286 0.000 1.283 42 D HN 0.207 nan 8.370 nan 0.000 0.477 43 M N 2.175 121.706 119.600 -0.115 0.000 2.185 43 M HA 0.400 4.880 4.480 0.000 0.000 0.357 43 M C 0.014 176.205 176.300 -0.181 0.000 1.260 43 M CA -0.313 54.912 55.300 -0.125 0.000 1.124 43 M CB 0.641 33.266 32.600 0.041 0.000 1.600 43 M HN 0.391 nan 8.290 nan 0.000 0.467 44 I N -0.155 120.165 120.570 -0.416 0.000 2.730 44 I HA 0.809 4.979 4.170 0.000 0.000 0.298 44 I C -1.726 173.956 176.117 -0.725 0.000 1.089 44 I CA -0.672 60.418 61.300 -0.350 0.000 1.041 44 I CB 1.987 39.889 38.000 -0.163 0.000 1.235 44 I HN 0.517 nan 8.210 nan 0.000 0.423 45 F N 2.746 122.663 119.950 -0.054 0.000 2.626 45 F HA 0.650 5.176 4.527 -0.000 0.000 0.311 45 F C -2.632 173.069 175.800 -0.166 0.000 1.088 45 F CA -2.334 55.609 58.000 -0.094 0.000 0.949 45 F CB 1.826 40.783 39.000 -0.072 0.000 1.322 45 F HN 0.238 nan 8.300 nan 0.000 0.461 46 P HA 0.206 nan 4.420 nan 0.000 0.276 46 P C -0.012 177.171 177.300 -0.195 0.000 1.235 46 P CA 0.056 62.929 63.100 -0.378 0.000 0.772 46 P CB 1.181 32.237 31.700 -1.073 0.000 0.871 47 A N 3.932 126.672 122.820 -0.134 0.000 1.940 47 A HA -0.230 4.091 4.320 0.000 0.000 0.219 47 A C 1.765 179.305 177.584 -0.074 0.000 1.176 47 A CA 1.638 53.635 52.037 -0.066 0.000 0.631 47 A CB -0.994 17.985 19.000 -0.033 0.000 0.814 47 A HN 0.592 nan 8.150 nan 0.000 0.446 48 E N -0.979 119.162 120.200 -0.098 0.000 2.274 48 E HA -0.096 4.255 4.350 0.000 0.000 0.194 48 E C 1.762 178.338 176.600 -0.040 0.000 0.996 48 E CA 1.416 57.791 56.400 -0.041 0.000 0.840 48 E CB -0.095 29.618 29.700 0.022 0.000 0.772 48 E HN 0.840 nan 8.360 nan 0.000 0.491 49 T N -2.495 112.000 114.554 -0.097 0.000 3.003 49 T HA 0.195 4.546 4.350 0.000 0.000 0.261 49 T C 0.683 175.352 174.700 -0.051 0.000 1.003 49 T CA -0.456 61.618 62.100 -0.043 0.000 0.917 49 T CB 0.057 68.915 68.868 -0.016 0.000 1.084 49 T HN -0.071 nan 8.240 nan 0.000 0.522 50 M N 4.309 123.863 119.600 -0.076 0.000 2.261 50 M HA 0.159 4.639 4.480 0.000 0.000 0.350 50 M C 0.367 176.583 176.300 -0.141 0.000 1.343 50 M CA 0.443 55.664 55.300 -0.132 0.000 1.003 50 M CB 0.545 33.058 32.600 -0.144 0.000 1.848 50 M HN 0.504 nan 8.290 nan 0.000 0.456 51 T N 1.146 115.588 114.554 -0.187 0.000 2.912 51 T HA 0.343 4.693 4.350 0.000 0.000 0.280 51 T C 1.040 175.647 174.700 -0.154 0.000 0.989 51 T CA -1.167 60.854 62.100 -0.133 0.000 0.995 51 T CB 1.294 70.100 68.868 -0.103 0.000 1.077 51 T HN 0.520 nan 8.240 nan 0.000 0.531 52 V N 1.573 121.428 119.914 -0.098 0.000 2.332 52 V HA -0.155 3.965 4.120 0.000 0.000 0.248 52 V C 2.704 178.742 176.094 -0.093 0.000 1.055 52 V CA 2.125 64.374 62.300 -0.084 0.000 1.038 52 V CB -1.037 30.754 31.823 -0.054 0.000 0.651 52 V HN 0.855 nan 8.190 nan 0.000 0.450 53 E N 0.025 120.174 120.200 -0.086 0.000 2.110 53 E HA -0.226 4.124 4.350 0.000 0.000 0.193 53 E C 2.150 178.678 176.600 -0.121 0.000 0.988 53 E CA 1.190 57.547 56.400 -0.071 0.000 0.804 53 E CB -0.512 29.165 29.700 -0.038 0.000 0.745 53 E HN 0.683 nan 8.360 nan 0.000 0.458 54 Q N -0.515 119.146 119.800 -0.233 0.000 2.119 54 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 54 Q C 2.084 177.851 176.000 -0.388 0.000 0.972 54 Q CA 1.297 56.828 55.803 -0.453 0.000 0.847 54 Q CB -0.182 27.969 28.738 -0.979 0.000 0.903 54 Q HN 0.192 nan 8.270 nan 0.000 0.433 55 M N 0.749 120.184 119.600 -0.276 0.000 2.117 55 M HA -0.120 4.360 4.480 0.000 0.000 0.262 55 M C 1.977 178.231 176.300 -0.077 0.000 1.065 55 M CA 1.826 57.032 55.300 -0.156 0.000 1.114 55 M CB -0.491 32.044 32.600 -0.109 0.000 1.361 55 M HN 0.162 nan 8.290 nan 0.000 0.408 56 A N -0.189 122.590 122.820 -0.068 0.000 1.908 56 A HA -0.155 4.165 4.320 0.000 0.000 0.218 56 A C 2.142 179.720 177.584 -0.011 0.000 1.181 56 A CA 1.892 53.908 52.037 -0.035 0.000 0.627 56 A CB -1.253 17.730 19.000 -0.028 0.000 0.818 56 A HN 0.579 nan 8.150 nan 0.000 0.445 57 L N 0.571 121.800 121.223 0.010 0.000 2.046 57 L HA -0.139 4.201 4.340 0.000 0.000 0.208 57 L C 2.747 179.695 176.870 0.129 0.000 1.077 57 L CA 3.017 57.920 54.840 0.105 0.000 0.747 57 L CB -1.082 41.048 42.059 0.118 0.000 0.896 57 L HN 0.595 nan 8.230 nan 0.000 0.432 58 T N -2.749 111.856 114.554 0.085 0.000 2.788 58 T HA -0.181 4.169 4.350 0.000 0.000 0.268 58 T C 1.953 176.674 174.700 0.034 0.000 1.044 58 T CA 1.801 63.956 62.100 0.093 0.000 1.139 58 T CB -0.782 68.158 68.868 0.121 0.000 0.867 58 T HN 0.400 nan 8.240 nan 0.000 0.454 59 I N 0.547 121.121 120.570 0.007 0.000 2.353 59 I HA 0.032 4.202 4.170 0.000 0.000 0.248 59 I C 3.006 179.088 176.117 -0.057 0.000 1.119 59 I CA 0.884 62.177 61.300 -0.012 0.000 1.417 59 I CB -0.271 37.723 38.000 -0.010 0.000 1.078 59 I HN 0.149 nan 8.210 nan 0.000 0.421 60 R N 0.472 120.913 120.500 -0.098 0.000 2.057 60 R HA -0.098 4.242 4.340 0.000 0.000 0.229 60 R C 2.212 178.279 176.300 -0.388 0.000 1.136 60 R CA 1.809 57.765 56.100 -0.240 0.000 0.952 60 R CB -0.518 29.614 30.300 -0.279 0.000 0.848 60 R HN 0.367 nan 8.270 nan 0.000 0.430 61 H N -1.234 117.853 119.070 0.028 0.000 2.563 61 H HA 0.311 4.868 4.556 0.002 0.000 0.264 61 H C 0.700 175.944 175.328 -0.141 0.000 0.957 61 H CA 0.758 56.786 56.048 -0.032 0.000 1.173 61 H CB 0.175 29.938 29.762 0.001 0.000 1.420 61 H HN 0.290 nan 8.280 nan 0.000 0.551 62 G N 0.008 108.789 108.800 -0.032 0.000 2.557 62 G HA2 0.192 4.152 3.960 0.000 0.000 0.302 62 G HA3 0.192 4.152 3.960 0.000 0.000 0.302 62 G C 1.030 175.900 174.900 -0.051 0.000 1.311 62 G CA 0.124 45.188 45.100 -0.060 0.000 1.030 62 G HN 0.245 nan 8.290 nan 0.000 0.509 63 S N -1.820 113.849 115.700 -0.052 0.000 2.474 63 S HA 0.182 4.652 4.470 0.000 0.000 0.235 63 S C 2.006 176.586 174.600 -0.033 0.000 0.997 63 S CA 1.219 59.390 58.200 -0.049 0.000 0.949 63 S CB -0.260 62.904 63.200 -0.060 0.000 0.766 63 S HN 2.381 nan 8.310 nan 0.000 0.517 64 G N 1.046 109.842 108.800 -0.008 0.000 2.205 64 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 64 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 64 G C 0.121 175.058 174.900 0.063 0.000 0.980 64 G CA 0.270 45.386 45.100 0.026 0.000 0.632 64 G HN 0.632 nan 8.290 nan 0.000 0.533 65 I N 2.237 122.805 120.570 -0.003 0.000 2.224 65 I HA 0.296 4.466 4.170 0.000 0.000 0.293 65 I C 0.449 176.630 176.117 0.107 0.000 1.155 65 I CA -0.553 60.696 61.300 -0.084 0.000 1.297 65 I CB 0.877 38.707 38.000 -0.284 0.000 1.487 65 I HN -0.085 nan 8.210 nan 0.000 0.564 66 V N 4.724 124.812 119.914 0.290 0.000 2.408 66 V HA 0.150 4.270 4.120 0.000 0.000 0.267 66 V C 0.259 176.560 176.094 0.345 0.000 1.047 66 V CA -0.394 62.054 62.300 0.248 0.000 0.937 66 V CB 0.737 32.663 31.823 0.172 0.000 0.999 66 V HN 0.680 nan 8.190 nan 0.000 0.472 67 C N 6.061 125.500 119.300 0.230 0.000 2.376 67 C HA 0.630 5.090 4.460 0.000 0.000 0.335 67 C C 0.071 175.132 174.990 0.118 0.000 1.229 67 C CA -0.728 58.420 59.018 0.217 0.000 1.867 67 C CB 1.075 28.898 27.740 0.138 0.000 2.319 67 C HN 0.777 nan 8.230 nan 0.000 0.515 68 L N 3.554 124.835 121.223 0.098 0.000 2.277 68 L HA 0.480 4.820 4.340 0.000 0.000 0.284 68 L C -0.340 176.546 176.870 0.028 0.000 1.028 68 L CA 0.016 54.886 54.840 0.049 0.000 0.835 68 L CB -0.046 42.032 42.059 0.032 0.000 1.215 68 L HN 0.822 nan 8.230 nan 0.000 0.425 69 C N 6.659 125.967 119.300 0.013 0.000 2.576 69 C HA 0.571 5.032 4.460 0.000 0.000 0.401 69 C C 0.576 175.565 174.990 -0.000 0.000 1.314 69 C CA -0.673 58.343 59.018 -0.005 0.000 1.855 69 C CB -1.470 26.264 27.740 -0.009 0.000 2.537 69 C HN 0.817 nan 8.230 nan 0.000 0.578 70 I N 1.083 121.652 120.570 -0.002 0.000 3.145 70 I HA 0.789 4.960 4.170 0.000 0.000 0.313 70 I C 0.163 176.280 176.117 0.001 0.000 1.122 70 I CA -0.445 60.856 61.300 0.003 0.000 0.987 70 I CB 2.005 40.009 38.000 0.007 0.000 1.236 70 I HN 0.538 nan 8.210 nan 0.000 0.453 71 T N -1.662 112.895 114.554 0.005 0.000 2.881 71 T HA 0.316 4.666 4.350 0.000 0.000 0.278 71 T C 0.708 175.411 174.700 0.005 0.000 0.982 71 T CA -0.098 62.005 62.100 0.004 0.000 0.989 71 T CB 1.793 70.665 68.868 0.008 0.000 1.058 71 T HN 0.850 nan 8.240 nan 0.000 0.529 72 E N 0.328 120.531 120.200 0.004 0.000 2.110 72 E HA -0.157 4.193 4.350 0.000 0.000 0.193 72 E C 1.458 178.062 176.600 0.007 0.000 0.988 72 E CA 1.565 57.968 56.400 0.005 0.000 0.804 72 E CB -0.449 29.253 29.700 0.004 0.000 0.745 72 E HN 0.668 nan 8.360 nan 0.000 0.458 73 D N -0.277 120.127 120.400 0.007 0.000 2.097 73 D HA -0.173 4.467 4.640 0.000 0.000 0.195 73 D C 1.982 178.287 176.300 0.008 0.000 0.989 73 D CA 1.203 55.208 54.000 0.008 0.000 0.827 73 D CB -0.276 40.529 40.800 0.008 0.000 0.966 73 D HN 0.050 nan 8.370 nan 0.000 0.456 74 R N 1.490 121.995 120.500 0.009 0.000 2.091 74 R HA -0.068 4.272 4.340 0.000 0.000 0.238 74 R C 2.139 178.444 176.300 0.009 0.000 1.136 74 R CA 1.404 57.510 56.100 0.009 0.000 0.959 74 R CB -0.574 29.732 30.300 0.010 0.000 0.856 74 R HN 0.074 nan 8.270 nan 0.000 0.437 75 R N 0.458 120.964 120.500 0.009 0.000 2.096 75 R HA -0.158 4.183 4.340 0.000 0.000 0.240 75 R C 1.985 178.291 176.300 0.009 0.000 1.139 75 R CA 2.197 58.303 56.100 0.011 0.000 0.952 75 R CB -0.151 30.156 30.300 0.012 0.000 0.854 75 R HN 0.211 nan 8.270 nan 0.000 0.436 76 K N 0.156 120.561 120.400 0.008 0.000 2.026 76 K HA -0.245 4.075 4.320 0.000 0.000 0.208 76 K C 2.245 178.849 176.600 0.006 0.000 1.048 76 K CA 1.865 58.156 56.287 0.007 0.000 0.929 76 K CB -0.205 32.300 32.500 0.007 0.000 0.713 76 K HN 0.317 nan 8.250 nan 0.000 0.439 77 Q N 1.041 120.845 119.800 0.006 0.000 2.112 77 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 77 Q C 1.672 177.675 176.000 0.005 0.000 0.987 77 Q CA 1.423 57.229 55.803 0.006 0.000 0.858 77 Q CB -0.011 28.731 28.738 0.006 0.000 0.905 77 Q HN 0.315 nan 8.270 nan 0.000 0.420 78 L N 0.242 121.468 121.223 0.005 0.000 2.591 78 L HA 0.055 4.395 4.340 0.000 0.000 0.228 78 L C 0.120 176.991 176.870 0.003 0.000 1.133 78 L CA 0.043 54.885 54.840 0.003 0.000 0.880 78 L CB 0.081 42.142 42.059 0.003 0.000 1.033 78 L HN 0.280 nan 8.230 nan 0.000 0.450 79 D N 1.051 121.454 120.400 0.005 0.000 2.699 79 D HA -0.212 4.428 4.640 0.000 0.000 0.239 79 D C -0.370 175.934 176.300 0.006 0.000 1.136 79 D CA 0.624 54.627 54.000 0.005 0.000 0.668 79 D CB -0.933 39.869 40.800 0.003 0.000 1.060 79 D HN 0.157 nan 8.370 nan 0.000 0.429 80 L N 0.772 122.001 121.223 0.009 0.000 2.262 80 L HA 0.463 4.803 4.340 0.000 0.000 0.288 80 L C -1.726 175.155 176.870 0.019 0.000 1.035 80 L CA -1.710 53.138 54.840 0.013 0.000 0.820 80 L CB 1.177 43.245 42.059 0.016 0.000 1.204 80 L HN -0.036 nan 8.230 nan 0.000 0.424 81 P HA 0.161 nan 4.420 nan 0.000 0.274 81 P C -0.438 176.883 177.300 0.036 0.000 1.237 81 P CA -0.615 62.498 63.100 0.023 0.000 0.793 81 P CB 0.524 32.235 31.700 0.018 0.000 0.977 82 M N 1.864 121.486 119.600 0.038 0.000 2.245 82 M HA 0.100 4.580 4.480 0.000 0.000 0.344 82 M C 1.774 178.110 176.300 0.059 0.000 1.170 82 M CA 0.223 55.556 55.300 0.055 0.000 1.135 82 M CB -0.198 32.431 32.600 0.049 0.000 1.574 82 M HN 0.538 nan 8.290 nan 0.000 0.452 83 M N 2.772 122.424 119.600 0.086 0.000 2.108 83 M HA -0.100 4.380 4.480 0.000 0.000 0.261 83 M C 0.340 176.667 176.300 0.044 0.000 1.066 83 M CA 1.484 56.825 55.300 0.068 0.000 1.107 83 M CB 0.304 32.956 32.600 0.085 0.000 1.356 83 M HN 0.547 nan 8.290 nan 0.000 0.406 84 V N -1.177 118.769 119.914 0.053 0.000 2.656 84 V HA 0.474 4.594 4.120 0.000 0.000 0.307 84 V C -0.363 175.751 176.094 0.034 0.000 1.051 84 V CA -1.184 61.137 62.300 0.036 0.000 0.893 84 V CB 1.680 33.522 31.823 0.032 0.000 0.999 84 V HN 0.187 nan 8.190 nan 0.000 0.426 95 F N 2.875 122.843 119.950 0.029 0.000 2.538 95 F HA 0.411 4.938 4.527 0.000 0.000 0.371 95 F C 1.642 177.466 175.800 0.040 0.000 1.087 95 F CA 0.746 58.773 58.000 0.046 0.000 1.250 95 F CB 1.157 40.186 39.000 0.047 0.000 1.110 95 F HN 0.136 nan 8.300 nan 0.000 0.570 96 T N -0.013 114.685 114.554 0.240 0.000 2.888 96 T HA 0.563 4.913 4.350 0.000 0.000 0.283 96 T C -0.061 174.727 174.700 0.147 0.000 1.013 96 T CA -1.005 61.183 62.100 0.147 0.000 0.938 96 T CB 0.929 69.851 68.868 0.089 0.000 1.298 96 T HN 0.236 nan 8.240 nan 0.000 0.580 97 V N 2.339 122.302 119.914 0.081 0.000 2.843 97 V HA 0.292 4.412 4.120 0.000 0.000 0.305 97 V C 1.453 177.570 176.094 0.038 0.000 1.065 97 V CA -0.059 62.272 62.300 0.051 0.000 1.116 97 V CB 0.812 32.647 31.823 0.021 0.000 0.968 97 V HN 1.241 nan 8.190 nan 0.000 0.487 98 T N 3.715 118.271 114.554 0.004 0.000 2.860 98 T HA 0.602 4.952 4.350 0.000 0.000 0.299 98 T C -0.359 174.270 174.700 -0.119 0.000 1.045 98 T CA -0.361 61.688 62.100 -0.086 0.000 1.071 98 T CB 0.753 69.511 68.868 -0.184 0.000 0.985 98 T HN 0.676 nan 8.240 nan 0.000 0.537 99 I N -2.316 118.147 120.570 -0.178 0.000 2.934 99 I HA 0.936 5.106 4.170 0.000 0.000 0.306 99 I C -1.008 175.031 176.117 -0.130 0.000 1.110 99 I CA -1.405 59.820 61.300 -0.124 0.000 1.019 99 I CB 2.513 40.467 38.000 -0.076 0.000 1.227 99 I HN 0.618 nan 8.210 nan 0.000 0.434 100 E N 2.116 122.273 120.200 -0.072 0.000 2.331 100 E HA 0.700 5.050 4.350 0.000 0.000 0.275 100 E C -0.969 175.615 176.600 -0.027 0.000 0.895 100 E CA -0.708 55.669 56.400 -0.038 0.000 0.753 100 E CB 2.316 32.011 29.700 -0.008 0.000 1.216 100 E HN 0.937 nan 8.360 nan 0.000 0.434 101 A N 2.421 125.228 122.820 -0.021 0.000 2.546 101 A HA 0.387 4.707 4.320 0.000 0.000 0.243 101 A C 1.077 178.654 177.584 -0.012 0.000 1.063 101 A CA 0.822 52.849 52.037 -0.016 0.000 0.757 101 A CB 0.275 19.266 19.000 -0.015 0.000 0.991 101 A HN 0.779 nan 8.150 nan 0.000 0.503 102 A N 2.046 124.860 122.820 -0.011 0.000 1.968 102 A HA 0.116 4.437 4.320 0.000 0.000 0.217 102 A C 0.881 178.461 177.584 -0.007 0.000 1.169 102 A CA 1.069 53.101 52.037 -0.009 0.000 0.638 102 A CB -0.069 18.927 19.000 -0.008 0.000 0.812 102 A HN 0.762 nan 8.150 nan 0.000 0.446 103 E N -2.537 117.659 120.200 -0.008 0.000 2.277 103 E HA 0.472 4.822 4.350 0.000 0.000 0.266 103 E C 0.400 176.994 176.600 -0.009 0.000 0.901 103 E CA -0.031 56.364 56.400 -0.008 0.000 0.782 103 E CB 1.364 31.060 29.700 -0.007 0.000 1.228 103 E HN 0.650 nan 8.360 nan 0.000 0.424 104 G N 0.257 109.051 108.800 -0.010 0.000 2.143 104 G HA2 -0.243 3.717 3.960 0.000 0.000 0.249 104 G HA3 -0.243 3.717 3.960 0.000 0.000 0.249 104 G C 0.238 175.129 174.900 -0.015 0.000 0.981 104 G CA 0.558 45.651 45.100 -0.012 0.000 0.665 104 G HN 0.568 nan 8.290 nan 0.000 0.528 105 V N -3.376 116.530 119.914 -0.014 0.000 3.126 105 V HA 0.972 5.093 4.120 0.000 0.000 0.314 105 V C 0.766 176.849 176.094 -0.018 0.000 1.138 105 V CA 0.656 62.945 62.300 -0.018 0.000 1.034 105 V CB 1.429 33.242 31.823 -0.018 0.000 1.075 105 V HN 0.898 nan 8.190 nan 0.000 0.442 106 T N -1.746 112.793 114.554 -0.025 0.000 3.422 106 T HA 0.106 4.456 4.350 0.000 0.000 0.192 106 T C 1.585 176.268 174.700 -0.029 0.000 0.857 106 T CA 1.168 63.253 62.100 -0.025 0.000 1.400 106 T CB -0.754 68.097 68.868 -0.027 0.000 1.864 106 T HN 1.203 nan 8.240 nan 0.000 0.415 107 T N -1.219 113.304 114.554 -0.053 0.000 3.085 107 T HA 0.379 4.729 4.350 0.000 0.000 0.263 107 T C 1.955 176.580 174.700 -0.126 0.000 1.127 107 T CA 1.038 63.091 62.100 -0.078 0.000 1.103 107 T CB -0.720 68.080 68.868 -0.112 0.000 0.921 107 T HN 1.469 nan 8.240 nan 0.000 0.510 108 G N 0.266 109.007 108.800 -0.098 0.000 2.205 108 G HA2 -0.321 3.639 3.960 0.000 0.000 0.261 108 G HA3 -0.321 3.639 3.960 0.000 0.000 0.261 108 G C 0.904 175.709 174.900 -0.160 0.000 0.980 108 G CA 0.343 45.402 45.100 -0.068 0.000 0.632 108 G HN 0.615 nan 8.290 nan 0.000 0.533 109 V N 1.706 121.452 119.914 -0.281 0.000 2.725 109 V HA 0.125 4.245 4.120 0.000 0.000 0.247 109 V C 2.156 178.179 176.094 -0.118 0.000 1.058 109 V CA 1.548 63.687 62.300 -0.269 0.000 1.080 109 V CB -0.345 31.272 31.823 -0.343 0.000 0.713 109 V HN 1.025 nan 8.190 nan 0.000 0.465 110 S N 1.111 116.755 115.700 -0.094 0.000 2.580 110 S HA 0.364 4.834 4.470 0.000 0.000 0.266 110 S C 1.512 176.084 174.600 -0.048 0.000 1.354 110 S CA 0.119 58.282 58.200 -0.062 0.000 1.008 110 S CB 1.243 64.412 63.200 -0.053 0.000 0.898 110 S HN 0.457 nan 8.310 nan 0.000 0.555 111 A N 2.085 124.881 122.820 -0.041 0.000 1.883 111 A HA 0.047 4.368 4.320 0.000 0.000 0.217 111 A C 2.456 180.014 177.584 -0.043 0.000 1.186 111 A CA 2.091 54.104 52.037 -0.040 0.000 0.624 111 A CB -1.760 17.214 19.000 -0.044 0.000 0.822 111 A HN 1.411 nan 8.150 nan 0.000 0.444 112 A N -0.266 122.530 122.820 -0.041 0.000 1.902 112 A HA -0.185 4.135 4.320 0.000 0.000 0.217 112 A C 1.780 179.342 177.584 -0.036 0.000 1.181 112 A CA 2.036 54.050 52.037 -0.038 0.000 0.623 112 A CB -0.605 18.376 19.000 -0.033 0.000 0.818 112 A HN 0.465 nan 8.150 nan 0.000 0.443 113 D N -0.654 119.723 120.400 -0.038 0.000 2.117 113 D HA -0.076 4.564 4.640 0.000 0.000 0.198 113 D C 2.244 178.525 176.300 -0.033 0.000 0.982 113 D CA 0.956 54.934 54.000 -0.037 0.000 0.828 113 D CB -0.291 40.481 40.800 -0.046 0.000 0.967 113 D HN 0.427 nan 8.370 nan 0.000 0.464 114 R N 0.220 120.701 120.500 -0.033 0.000 2.096 114 R HA -0.060 4.281 4.340 0.000 0.000 0.235 114 R C 2.175 178.457 176.300 -0.030 0.000 1.127 114 R CA 0.610 56.695 56.100 -0.026 0.000 0.968 114 R CB -0.151 30.141 30.300 -0.012 0.000 0.861 114 R HN 0.220 nan 8.270 nan 0.000 0.440 115 I N 0.735 121.284 120.570 -0.036 0.000 2.179 115 I HA -0.222 3.948 4.170 0.000 0.000 0.242 115 I C 2.070 178.169 176.117 -0.031 0.000 1.088 115 I CA 1.625 62.901 61.300 -0.040 0.000 1.357 115 I CB -1.188 36.782 38.000 -0.050 0.000 1.051 115 I HN 0.179 nan 8.210 nan 0.000 0.409 116 T N 0.572 115.109 114.554 -0.029 0.000 2.720 116 T HA -0.175 4.175 4.350 0.000 0.000 0.268 116 T C 1.898 176.585 174.700 -0.022 0.000 1.037 116 T CA 2.133 64.219 62.100 -0.023 0.000 1.144 116 T CB -0.354 68.501 68.868 -0.022 0.000 0.864 116 T HN 0.349 nan 8.240 nan 0.000 0.444 117 T N 1.683 116.222 114.554 -0.025 0.000 2.708 117 T HA -0.070 4.281 4.350 0.000 0.000 0.266 117 T C 2.176 176.860 174.700 -0.025 0.000 1.037 117 T CA 0.919 63.002 62.100 -0.027 0.000 1.146 117 T CB -0.547 68.299 68.868 -0.037 0.000 0.865 117 T HN 0.129 nan 8.240 nan 0.000 0.435 118 V N 1.962 121.861 119.914 -0.025 0.000 2.255 118 V HA -0.206 3.915 4.120 0.000 0.000 0.247 118 V C 2.760 178.844 176.094 -0.015 0.000 1.051 118 V CA 1.616 63.905 62.300 -0.019 0.000 1.018 118 V CB -0.482 31.329 31.823 -0.019 0.000 0.641 118 V HN 0.352 nan 8.190 nan 0.000 0.445 119 R N 0.240 120.730 120.500 -0.017 0.000 2.105 119 R HA -0.101 4.239 4.340 0.000 0.000 0.239 119 R C 2.334 178.630 176.300 -0.007 0.000 1.135 119 R CA 1.594 57.687 56.100 -0.011 0.000 0.967 119 R CB -1.237 29.056 30.300 -0.012 0.000 0.861 119 R HN 0.561 nan 8.270 nan 0.000 0.442 120 A N 1.264 124.078 122.820 -0.010 0.000 1.898 120 A HA -0.013 4.308 4.320 0.000 0.000 0.216 120 A C 2.408 179.989 177.584 -0.006 0.000 1.181 120 A CA 1.671 53.703 52.037 -0.008 0.000 0.620 120 A CB -0.525 18.469 19.000 -0.011 0.000 0.819 120 A HN 0.335 nan 8.150 nan 0.000 0.442 121 A N 0.418 123.233 122.820 -0.008 0.000 1.972 121 A HA -0.038 4.282 4.320 0.000 0.000 0.219 121 A C 2.017 179.601 177.584 -0.000 0.000 1.169 121 A CA 1.503 53.537 52.037 -0.006 0.000 0.635 121 A CB -0.694 18.302 19.000 -0.008 0.000 0.810 121 A HN 1.008 nan 8.150 nan 0.000 0.446 122 I N -3.696 116.875 120.570 0.001 0.000 3.860 122 I HA 0.462 4.632 4.170 0.000 0.000 0.319 122 I C 1.053 177.177 176.117 0.011 0.000 1.279 122 I CA -0.028 61.276 61.300 0.007 0.000 1.220 122 I CB -0.290 37.714 38.000 0.006 0.000 1.027 122 I HN 0.147 nan 8.210 nan 0.000 0.428 123 A N 2.109 124.933 122.820 0.007 0.000 2.555 123 A HA 0.021 4.342 4.320 0.000 0.000 0.233 123 A C -0.203 177.388 177.584 0.012 0.000 1.060 123 A CA 0.157 52.199 52.037 0.010 0.000 0.759 123 A CB -0.155 18.849 19.000 0.006 0.000 0.995 123 A HN 0.402 nan 8.150 nan 0.000 0.506 124 D N 0.892 121.301 120.400 0.014 0.000 2.425 124 D HA 0.383 5.024 4.640 0.000 0.000 0.247 124 D C 1.275 177.581 176.300 0.010 0.000 1.147 124 D CA 1.777 55.785 54.000 0.014 0.000 0.879 124 D CB 0.756 41.565 40.800 0.016 0.000 1.179 124 D HN 1.138 nan 8.370 nan 0.000 0.456 125 G N 1.476 110.282 108.800 0.009 0.000 2.143 125 G HA2 -0.196 3.765 3.960 0.000 0.000 0.249 125 G HA3 -0.196 3.765 3.960 0.000 0.000 0.249 125 G C 0.541 175.444 174.900 0.005 0.000 0.981 125 G CA 0.165 45.269 45.100 0.007 0.000 0.665 125 G HN 0.846 nan 8.290 nan 0.000 0.528 126 A N -0.226 122.597 122.820 0.005 0.000 2.498 126 A HA 0.564 4.885 4.320 0.000 0.000 0.239 126 A C 0.677 178.263 177.584 0.003 0.000 1.068 126 A CA 0.852 52.891 52.037 0.003 0.000 0.766 126 A CB 0.336 19.338 19.000 0.003 0.000 1.003 126 A HN 0.540 nan 8.150 nan 0.000 0.497 127 K N 2.373 122.773 120.400 0.001 0.000 2.340 127 K HA 0.415 4.736 4.320 0.000 0.000 0.244 127 K C -2.220 174.380 176.600 -0.001 0.000 0.973 127 K CA -1.915 54.372 56.287 0.001 0.000 0.828 127 K CB 1.478 33.978 32.500 0.000 0.000 1.226 127 K HN 0.238 nan 8.250 nan 0.000 0.437 128 P HA -0.235 nan 4.420 nan 0.000 0.216 128 P C 1.105 178.402 177.300 -0.004 0.000 1.150 128 P CA 1.444 64.543 63.100 -0.002 0.000 0.843 128 P CB 0.104 31.803 31.700 -0.001 0.000 0.787 129 S N -1.726 113.972 115.700 -0.003 0.000 2.555 129 S HA -0.097 4.373 4.470 0.000 0.000 0.230 129 S C 1.440 176.037 174.600 -0.005 0.000 0.978 129 S CA 0.847 59.044 58.200 -0.004 0.000 0.934 129 S CB -1.001 62.197 63.200 -0.003 0.000 0.766 129 S HN 0.063 nan 8.310 nan 0.000 0.533 130 D N 1.233 121.629 120.400 -0.005 0.000 2.347 130 D HA 0.222 4.862 4.640 0.000 0.000 0.215 130 D C 0.156 176.451 176.300 -0.009 0.000 0.976 130 D CA 0.492 54.489 54.000 -0.006 0.000 0.884 130 D CB 0.084 40.881 40.800 -0.005 0.000 0.915 130 D HN 0.451 nan 8.370 nan 0.000 0.526 131 L N 0.575 121.792 121.223 -0.011 0.000 2.385 131 L HA 0.347 4.687 4.340 0.000 0.000 0.273 131 L C -0.056 176.804 176.870 -0.017 0.000 0.990 131 L CA -0.734 54.097 54.840 -0.016 0.000 0.821 131 L CB 2.314 44.362 42.059 -0.019 0.000 1.279 131 L HN -0.316 nan 8.230 nan 0.000 0.412 132 N N 1.515 120.203 118.700 -0.020 0.000 2.495 132 N HA 0.703 5.444 4.740 0.000 0.000 0.280 132 N C -1.062 174.428 175.510 -0.033 0.000 1.168 132 N CA -0.873 52.165 53.050 -0.021 0.000 0.978 132 N CB 1.166 39.643 38.487 -0.017 0.000 1.191 132 N HN 0.432 nan 8.380 nan 0.000 0.497 133 R N 0.548 121.028 120.500 -0.032 0.000 2.651 133 R HA 0.460 4.801 4.340 0.000 0.000 0.278 133 R C -2.388 173.887 176.300 -0.042 0.000 1.010 133 R CA -1.218 54.855 56.100 -0.044 0.000 0.896 133 R CB 0.612 30.893 30.300 -0.031 0.000 1.211 133 R HN 0.451 nan 8.270 nan 0.000 0.456 134 P HA 0.608 nan 4.420 nan 0.000 0.286 134 P C -0.421 176.794 177.300 -0.141 0.000 1.293 134 P CA -0.534 62.509 63.100 -0.095 0.000 0.770 134 P CB 0.713 32.351 31.700 -0.103 0.000 1.206 135 G N -1.980 106.674 108.800 -0.243 0.000 2.634 135 G HA2 0.288 4.248 3.960 0.000 0.000 0.309 135 G HA3 0.288 4.248 3.960 0.000 0.000 0.309 135 G C -0.849 173.686 174.900 -0.607 0.000 1.299 135 G CA -0.406 44.510 45.100 -0.307 0.000 0.798 135 G HN 0.520 nan 8.290 nan 0.000 0.490 136 H N -1.736 117.158 119.070 -0.293 0.000 2.549 136 H HA 0.494 5.050 4.556 0.000 0.000 0.279 136 H C 0.318 175.196 175.328 -0.750 0.000 1.018 136 H CA 0.055 55.865 56.048 -0.396 0.000 1.175 136 H CB 0.842 30.521 29.762 -0.138 0.000 1.485 136 H HN 0.163 nan 8.280 nan 0.000 0.543 137 V N 1.118 120.612 119.914 -0.700 0.000 2.555 137 V HA 0.227 4.347 4.120 0.000 0.000 0.302 137 V C -0.862 174.768 176.094 -0.774 0.000 1.038 137 V CA -0.813 61.130 62.300 -0.594 0.000 0.887 137 V CB 1.362 33.065 31.823 -0.201 0.000 0.991 137 V HN 0.124 nan 8.190 nan 0.000 0.434 138 F N 5.200 125.204 119.950 0.091 0.000 2.311 138 F HA 0.500 5.027 4.527 -0.001 0.000 0.371 138 F C -2.360 173.533 175.800 0.155 0.000 1.083 138 F CA -2.773 55.323 58.000 0.160 0.000 1.113 138 F CB 0.863 40.026 39.000 0.271 0.000 1.349 138 F HN 0.281 nan 8.300 nan 0.000 0.470 139 P HA 0.261 nan 4.420 nan 0.000 0.275 139 P C -0.698 176.667 177.300 0.109 0.000 1.228 139 P CA -0.162 63.009 63.100 0.118 0.000 0.786 139 P CB 1.030 32.768 31.700 0.063 0.000 0.927 140 L N 2.656 123.882 121.223 0.004 0.000 2.349 140 L HA 0.473 4.813 4.340 0.000 0.000 0.278 140 L C 0.481 177.317 176.870 -0.057 0.000 0.996 140 L CA -0.817 53.961 54.840 -0.104 0.000 0.825 140 L CB 1.754 43.701 42.059 -0.187 0.000 1.243 140 L HN 0.250 nan 8.230 nan 0.000 0.412 141 R N 3.174 123.645 120.500 -0.048 0.000 2.202 141 R HA 0.566 4.906 4.340 0.000 0.000 0.334 141 R C -0.485 175.793 176.300 -0.036 0.000 1.036 141 R CA -0.249 55.835 56.100 -0.026 0.000 0.878 141 R CB 1.454 31.751 30.300 -0.006 0.000 1.067 141 R HN 0.706 nan 8.270 nan 0.000 0.457 142 A N 4.815 127.618 122.820 -0.028 0.000 2.425 142 A HA 0.158 4.478 4.320 0.000 0.000 0.249 142 A C 0.067 177.641 177.584 -0.018 0.000 1.084 142 A CA -0.364 51.657 52.037 -0.027 0.000 0.781 142 A CB 0.428 19.416 19.000 -0.019 0.000 1.019 142 A HN 0.689 nan 8.150 nan 0.000 0.490 143 Q N 0.747 120.536 119.800 -0.019 0.000 2.337 143 Q HA 0.328 4.668 4.340 0.000 0.000 0.270 143 Q C 0.526 176.520 176.000 -0.009 0.000 1.002 143 Q CA 0.371 56.166 55.803 -0.013 0.000 0.888 143 Q CB 0.965 29.694 28.738 -0.014 0.000 1.222 143 Q HN 0.813 nan 8.270 nan 0.000 0.400 144 A N 1.169 123.986 122.820 -0.005 0.000 2.511 144 A HA 0.433 4.753 4.320 0.000 0.000 0.242 144 A C 1.187 178.769 177.584 -0.004 0.000 1.069 144 A CA 0.842 52.877 52.037 -0.003 0.000 0.763 144 A CB -0.171 18.829 19.000 -0.001 0.000 1.001 144 A HN 0.970 nan 8.150 nan 0.000 0.498 145 G N 0.946 109.745 108.800 -0.003 0.000 2.218 145 G HA2 0.212 4.172 3.960 0.000 0.000 0.216 145 G HA3 0.212 4.172 3.960 0.000 0.000 0.216 145 G C 1.742 176.639 174.900 -0.005 0.000 0.994 145 G CA 0.687 45.785 45.100 -0.003 0.000 0.637 145 G HN 2.908 nan 8.290 nan 0.000 0.505 146 G N -0.693 108.103 108.800 -0.008 0.000 2.582 146 G HA2 -0.086 3.874 3.960 0.000 0.000 0.288 146 G HA3 -0.086 3.874 3.960 0.000 0.000 0.288 146 G C 1.765 176.655 174.900 -0.017 0.000 1.247 146 G CA 2.676 47.769 45.100 -0.013 0.000 0.972 146 G HN 1.923 nan 8.290 nan 0.000 0.557 147 V N -0.815 119.086 119.914 -0.021 0.000 2.720 147 V HA 0.069 4.189 4.120 0.000 0.000 0.256 147 V C 2.746 178.831 176.094 -0.015 0.000 1.082 147 V CA 2.639 64.924 62.300 -0.026 0.000 1.101 147 V CB -0.654 31.148 31.823 -0.035 0.000 0.693 147 V HN 0.642 nan 8.190 nan 0.000 0.479 148 L N 0.247 121.467 121.223 -0.006 0.000 2.275 148 L HA -0.053 4.287 4.340 0.000 0.000 0.215 148 L C 2.586 179.453 176.870 -0.004 0.000 1.119 148 L CA 1.744 56.583 54.840 -0.001 0.000 0.790 148 L CB -0.749 41.312 42.059 0.003 0.000 0.919 148 L HN 0.376 nan 8.230 nan 0.000 0.443 149 T N -1.769 112.781 114.554 -0.007 0.000 2.988 149 T HA 0.033 4.383 4.350 0.000 0.000 0.240 149 T C 0.867 175.560 174.700 -0.011 0.000 1.014 149 T CA 0.320 62.415 62.100 -0.007 0.000 1.155 149 T CB 0.220 69.084 68.868 -0.007 0.000 0.872 149 T HN 0.113 nan 8.240 nan 0.000 0.440 150 R N 0.913 121.402 120.500 -0.017 0.000 2.502 150 R HA 0.467 4.807 4.340 0.000 0.000 0.298 150 R C -0.287 175.993 176.300 -0.035 0.000 1.018 150 R CA -0.460 55.626 56.100 -0.022 0.000 0.899 150 R CB 1.294 31.581 30.300 -0.022 0.000 1.181 150 R HN 0.296 nan 8.270 nan 0.000 0.444 151 G N 2.693 111.469 108.800 -0.039 0.000 3.284 151 G HA2 0.230 4.190 3.960 0.000 0.000 0.251 151 G HA3 0.230 4.190 3.960 0.000 0.000 0.251 151 G C 0.123 174.964 174.900 -0.098 0.000 0.913 151 G CA -0.079 44.983 45.100 -0.063 0.000 1.947 151 G HN 0.627 nan 8.290 nan 0.000 0.635 152 G N -0.912 107.836 108.800 -0.088 0.000 2.461 152 G HA2 0.417 4.377 3.960 0.000 0.000 0.329 152 G HA3 0.417 4.377 3.960 0.000 0.000 0.329 152 G C 0.352 175.178 174.900 -0.124 0.000 1.170 152 G CA -0.596 44.452 45.100 -0.086 0.000 0.935 152 G HN 0.421 nan 8.290 nan 0.000 0.492 153 H N -0.303 118.734 119.070 -0.055 0.000 2.421 153 H HA -0.063 4.494 4.556 0.002 0.000 0.298 153 H C 2.746 178.036 175.328 -0.064 0.000 1.087 153 H CA 2.156 58.168 56.048 -0.060 0.000 1.330 153 H CB 0.173 29.897 29.762 -0.062 0.000 1.388 153 H HN 0.471 nan 8.280 nan 0.000 0.526 154 T N 0.428 115.004 114.554 0.037 0.000 2.684 154 T HA -0.165 4.186 4.350 0.000 0.000 0.267 154 T C 1.745 176.433 174.700 -0.020 0.000 1.036 154 T CA 1.690 63.781 62.100 -0.015 0.000 1.148 154 T CB -0.143 68.689 68.868 -0.059 0.000 0.863 154 T HN 0.380 nan 8.240 nan 0.000 0.436 155 E N 1.285 121.467 120.200 -0.030 0.000 2.072 155 E HA 0.090 4.440 4.350 0.000 0.000 0.191 155 E C 2.426 179.005 176.600 -0.034 0.000 0.985 155 E CA 1.032 57.413 56.400 -0.031 0.000 0.801 155 E CB -0.565 29.113 29.700 -0.036 0.000 0.750 155 E HN 0.488 nan 8.360 nan 0.000 0.452 156 A N 0.307 123.097 122.820 -0.049 0.000 1.933 156 A HA -0.212 4.108 4.320 0.000 0.000 0.218 156 A C 2.328 179.888 177.584 -0.040 0.000 1.175 156 A CA 2.060 54.062 52.037 -0.058 0.000 0.628 156 A CB -1.034 17.911 19.000 -0.092 0.000 0.814 156 A HN 0.270 nan 8.150 nan 0.000 0.444 157 T N 0.516 115.056 114.554 -0.023 0.000 2.684 157 T HA -0.125 4.225 4.350 0.000 0.000 0.267 157 T C 1.776 176.466 174.700 -0.016 0.000 1.036 157 T CA 1.529 63.616 62.100 -0.021 0.000 1.148 157 T CB -0.291 68.571 68.868 -0.010 0.000 0.863 157 T HN 0.300 nan 8.240 nan 0.000 0.436 158 I N 1.885 122.448 120.570 -0.011 0.000 2.286 158 I HA -0.110 4.060 4.170 0.000 0.000 0.248 158 I C 2.104 178.223 176.117 0.003 0.000 1.115 158 I CA 1.245 62.544 61.300 -0.001 0.000 1.392 158 I CB -1.233 36.766 38.000 -0.002 0.000 1.065 158 I HN 0.179 nan 8.210 nan 0.000 0.418 159 D N 0.727 121.121 120.400 -0.010 0.000 2.117 159 D HA -0.125 4.515 4.640 0.000 0.000 0.197 159 D C 2.461 178.751 176.300 -0.016 0.000 0.987 159 D CA 0.939 54.932 54.000 -0.012 0.000 0.829 159 D CB -0.254 40.532 40.800 -0.023 0.000 0.961 159 D HN 0.253 nan 8.370 nan 0.000 0.460 160 L N 0.099 121.305 121.223 -0.028 0.000 2.042 160 L HA -0.186 4.154 4.340 0.000 0.000 0.210 160 L C 2.433 179.325 176.870 0.036 0.000 1.076 160 L CA 0.791 55.613 54.840 -0.030 0.000 0.749 160 L CB -0.294 41.734 42.059 -0.050 0.000 0.893 160 L HN 0.062 nan 8.230 nan 0.000 0.432 161 M N -0.645 118.993 119.600 0.062 0.000 2.099 161 M HA -0.142 4.339 4.480 0.000 0.000 0.262 161 M C 2.632 179.035 176.300 0.172 0.000 1.067 161 M CA 2.345 57.746 55.300 0.168 0.000 1.124 161 M CB -1.745 30.919 32.600 0.106 0.000 1.353 161 M HN 0.452 nan 8.290 nan 0.000 0.410 162 T N -0.579 114.026 114.554 0.085 0.000 2.777 162 T HA -0.088 4.263 4.350 0.000 0.000 0.266 162 T C 2.040 176.758 174.700 0.030 0.000 1.040 162 T CA 1.088 63.222 62.100 0.058 0.000 1.141 162 T CB -0.651 68.238 68.868 0.035 0.000 0.868 162 T HN 0.354 nan 8.240 nan 0.000 0.444 163 L N 0.946 122.178 121.223 0.015 0.000 2.131 163 L HA 0.047 4.388 4.340 0.000 0.000 0.210 163 L C 3.300 180.157 176.870 -0.022 0.000 1.092 163 L CA 1.223 56.057 54.840 -0.009 0.000 0.759 163 L CB -0.685 41.347 42.059 -0.045 0.000 0.903 163 L HN 0.442 nan 8.230 nan 0.000 0.435 164 A N -0.707 122.118 122.820 0.009 0.000 2.066 164 A HA 0.145 4.466 4.320 0.000 0.000 0.218 164 A C 1.803 179.278 177.584 -0.182 0.000 1.157 164 A CA 1.208 53.232 52.037 -0.021 0.000 0.670 164 A CB -0.341 18.756 19.000 0.163 0.000 0.804 164 A HN 0.544 nan 8.150 nan 0.000 0.453 165 G N -2.991 105.726 108.800 -0.137 0.000 2.175 165 G HA2 -0.155 3.805 3.960 0.000 0.000 0.182 165 G HA3 -0.155 3.805 3.960 0.000 0.000 0.182 165 G C 0.016 174.768 174.900 -0.248 0.000 1.003 165 G CA -0.051 44.921 45.100 -0.213 0.000 0.666 165 G HN 0.301 nan 8.290 nan 0.000 0.506 166 F N 0.838 120.788 119.950 -0.000 0.000 2.403 166 F HA 0.637 5.164 4.527 0.001 0.000 0.326 166 F C 1.292 177.094 175.800 0.004 0.000 1.099 166 F CA -0.774 57.229 58.000 0.005 0.000 1.036 166 F CB 0.661 39.667 39.000 0.009 0.000 1.336 166 F HN -0.175 nan 8.300 nan 0.000 0.497 167 K N 1.683 122.237 120.400 0.257 0.000 2.380 167 K HA 0.101 4.421 4.320 0.000 0.000 0.267 167 K C -2.276 174.394 176.600 0.118 0.000 0.990 167 K CA -1.260 55.106 56.287 0.133 0.000 0.946 167 K CB -0.058 32.500 32.500 0.098 0.000 0.937 167 K HN 0.180 nan 8.250 nan 0.000 0.491 168 P HA 0.126 nan 4.420 nan 0.000 0.231 168 P C -1.516 175.803 177.300 0.032 0.000 1.811 168 P CA -0.041 63.090 63.100 0.052 0.000 1.051 168 P CB 0.234 31.955 31.700 0.035 0.000 1.951 169 A N 1.470 124.305 122.820 0.025 0.000 2.465 169 A HA 0.753 5.073 4.320 0.000 0.000 0.292 169 A C -0.433 177.139 177.584 -0.021 0.000 1.041 169 A CA -0.527 51.513 52.037 0.004 0.000 0.718 169 A CB 1.575 20.578 19.000 0.006 0.000 1.266 169 A HN 0.385 nan 8.150 nan 0.000 0.403 170 G N -0.167 108.624 108.800 -0.015 0.000 2.690 170 G HA2 0.644 4.604 3.960 0.000 0.000 0.291 170 G HA3 0.644 4.604 3.960 0.000 0.000 0.291 170 G C -1.571 173.337 174.900 0.014 0.000 1.403 170 G CA -0.563 44.525 45.100 -0.020 0.000 0.864 170 G HN 1.115 nan 8.290 nan 0.000 0.480 171 V N 0.546 120.489 119.914 0.048 0.000 2.513 171 V HA 0.744 4.865 4.120 0.000 0.000 0.299 171 V C -0.268 175.890 176.094 0.107 0.000 1.035 171 V CA -0.562 61.791 62.300 0.089 0.000 0.889 171 V CB 1.034 32.926 31.823 0.115 0.000 0.988 171 V HN 0.927 nan 8.190 nan 0.000 0.440 172 L N 3.117 124.389 121.223 0.082 0.000 2.376 172 L HA 1.029 5.369 4.340 0.000 0.000 0.258 172 L C -0.814 176.088 176.870 0.053 0.000 1.013 172 L CA -0.573 54.296 54.840 0.049 0.000 0.822 172 L CB 1.773 43.831 42.059 -0.002 0.000 1.388 172 L HN 0.706 nan 8.230 nan 0.000 0.413 173 C N 0.707 120.015 119.300 0.013 0.000 3.090 173 C HA 0.664 5.124 4.460 0.000 0.000 0.347 173 C C -0.961 173.979 174.990 -0.084 0.000 1.147 173 C CA -0.240 58.774 59.018 -0.007 0.000 1.305 173 C CB 1.801 29.568 27.740 0.045 0.000 1.692 173 C HN 1.001 nan 8.230 nan 0.000 0.506 174 E N 2.740 122.874 120.200 -0.111 0.000 2.316 174 E HA 0.385 4.735 4.350 0.000 0.000 0.275 174 E C -0.409 176.100 176.600 -0.151 0.000 1.029 174 E CA -0.178 56.127 56.400 -0.158 0.000 0.871 174 E CB 0.604 30.216 29.700 -0.147 0.000 1.022 174 E HN 0.521 nan 8.360 nan 0.000 0.418 175 L N 3.299 124.404 121.223 -0.197 0.000 2.410 175 L HA 0.187 4.527 4.340 0.000 0.000 0.273 175 L C -0.536 176.230 176.870 -0.174 0.000 1.144 175 L CA 0.841 55.525 54.840 -0.259 0.000 0.863 175 L CB 0.444 42.288 42.059 -0.359 0.000 1.140 175 L HN 0.480 nan 8.230 nan 0.000 0.463 176 T N 4.480 118.951 114.554 -0.138 0.000 2.863 176 T HA 0.444 4.794 4.350 0.000 0.000 0.285 176 T C -0.262 174.416 174.700 -0.036 0.000 1.009 176 T CA -0.794 61.261 62.100 -0.074 0.000 0.989 176 T CB 1.081 69.916 68.868 -0.056 0.000 1.004 176 T HN 0.513 nan 8.240 nan 0.000 0.455 177 N N 1.854 120.546 118.700 -0.014 0.000 2.444 177 N HA 0.107 4.848 4.740 0.000 0.000 0.255 177 N C 0.702 176.234 175.510 0.036 0.000 1.255 177 N CA -0.337 52.727 53.050 0.024 0.000 0.933 177 N CB 0.732 39.230 38.487 0.019 0.000 1.143 177 N HN 0.551 nan 8.380 nan 0.000 0.453 178 D N 0.178 120.616 120.400 0.063 0.000 2.182 178 D HA -0.170 4.470 4.640 0.000 0.000 0.201 178 D C 0.851 177.166 176.300 0.025 0.000 0.986 178 D CA 1.213 55.242 54.000 0.048 0.000 0.847 178 D CB -0.147 40.691 40.800 0.063 0.000 0.942 178 D HN 0.632 nan 8.370 nan 0.000 0.467 179 D N -1.047 119.367 120.400 0.023 0.000 2.352 179 D HA 0.074 4.714 4.640 0.000 0.000 0.232 179 D C 1.527 177.829 176.300 0.004 0.000 1.055 179 D CA 0.829 54.837 54.000 0.013 0.000 0.891 179 D CB -0.254 40.554 40.800 0.013 0.000 0.897 179 D HN 0.240 nan 8.370 nan 0.000 0.529 180 G N -0.003 108.797 108.800 0.000 0.000 2.199 180 G HA2 -0.282 3.679 3.960 0.000 0.000 0.254 180 G HA3 -0.282 3.679 3.960 0.000 0.000 0.254 180 G C 0.527 175.419 174.900 -0.012 0.000 0.982 180 G CA 0.515 45.610 45.100 -0.009 0.000 0.632 180 G HN 0.785 nan 8.290 nan 0.000 0.529 181 T N -0.269 114.280 114.554 -0.007 0.000 2.868 181 T HA 0.681 5.031 4.350 0.000 0.000 0.292 181 T C 0.762 175.452 174.700 -0.018 0.000 1.028 181 T CA -0.563 61.531 62.100 -0.010 0.000 1.059 181 T CB 1.302 70.168 68.868 -0.003 0.000 0.991 181 T HN 0.157 nan 8.240 nan 0.000 0.531 182 M N 1.868 121.454 119.600 -0.023 0.000 2.211 182 M HA 0.417 4.897 4.480 0.000 0.000 0.356 182 M C 0.735 177.015 176.300 -0.032 0.000 1.216 182 M CA -0.988 54.290 55.300 -0.037 0.000 1.134 182 M CB 0.186 32.762 32.600 -0.040 0.000 1.564 182 M HN 0.976 nan 8.290 nan 0.000 0.463 183 A N 4.596 127.387 122.820 -0.050 0.000 2.531 183 A HA 0.269 4.590 4.320 0.000 0.000 0.236 183 A C 0.379 177.950 177.584 -0.021 0.000 1.062 183 A CA 0.065 52.080 52.037 -0.038 0.000 0.760 183 A CB 0.089 19.047 19.000 -0.071 0.000 0.995 183 A HN 0.833 nan 8.150 nan 0.000 0.501 184 R N 1.352 121.851 120.500 -0.000 0.000 2.607 184 R HA 0.535 4.875 4.340 0.000 0.000 0.261 184 R C 1.601 177.914 176.300 0.021 0.000 1.051 184 R CA 0.012 56.118 56.100 0.010 0.000 1.110 184 R CB 0.720 31.029 30.300 0.016 0.000 1.158 184 R HN 0.805 nan 8.270 nan 0.000 0.543 185 A N 2.229 125.066 122.820 0.027 0.000 1.915 185 A HA -0.160 4.160 4.320 0.000 0.000 0.220 185 A C -0.695 176.925 177.584 0.059 0.000 1.198 185 A CA 1.732 53.793 52.037 0.039 0.000 0.647 185 A CB -1.514 17.510 19.000 0.040 0.000 0.825 185 A HN 0.587 nan 8.150 nan 0.000 0.456 186 P HA -0.118 nan 4.420 nan 0.000 0.216 186 P C 1.037 178.385 177.300 0.079 0.000 1.153 186 P CA 1.544 64.685 63.100 0.068 0.000 0.848 186 P CB -0.169 31.561 31.700 0.051 0.000 0.787 187 E N -0.926 119.313 120.200 0.065 0.000 2.106 187 E HA -0.139 4.211 4.350 0.000 0.000 0.192 187 E C 2.018 178.683 176.600 0.109 0.000 0.984 187 E CA 1.189 57.636 56.400 0.078 0.000 0.806 187 E CB -0.779 28.951 29.700 0.049 0.000 0.750 187 E HN 0.218 nan 8.360 nan 0.000 0.458 188 C N 0.566 119.913 119.300 0.077 0.000 2.422 188 C HA -0.069 4.391 4.460 0.000 0.000 0.279 188 C C 2.544 177.629 174.990 0.159 0.000 1.305 188 C CA 0.248 59.319 59.018 0.088 0.000 1.757 188 C CB -0.722 27.032 27.740 0.024 0.000 1.962 188 C HN 0.378 nan 8.230 nan 0.000 0.499 189 I N 0.979 121.650 120.570 0.168 0.000 2.252 189 I HA -0.194 3.976 4.170 0.000 0.000 0.245 189 I C 2.667 178.940 176.117 0.260 0.000 1.102 189 I CA 1.739 63.203 61.300 0.273 0.000 1.385 189 I CB -0.506 37.652 38.000 0.263 0.000 1.064 189 I HN 0.414 nan 8.210 nan 0.000 0.414 190 E N 1.063 121.374 120.200 0.186 0.000 2.058 190 E HA -0.301 4.049 4.350 0.000 0.000 0.194 190 E C 2.222 178.926 176.600 0.173 0.000 0.997 190 E CA 1.589 58.076 56.400 0.146 0.000 0.801 190 E CB -0.245 29.522 29.700 0.113 0.000 0.746 190 E HN 0.400 nan 8.360 nan 0.000 0.450 191 F N 0.969 120.967 119.950 0.080 0.000 2.134 191 F HA -0.146 4.380 4.527 -0.001 0.000 0.299 191 F C 2.128 178.042 175.800 0.190 0.000 1.097 191 F CA 1.667 59.741 58.000 0.124 0.000 1.264 191 F CB -0.469 38.575 39.000 0.073 0.000 1.001 191 F HN 0.149 nan 8.300 nan 0.000 0.479 192 A N 0.532 123.542 122.820 0.316 0.000 1.908 192 A HA -0.240 4.080 4.320 0.000 0.000 0.218 192 A C 2.089 179.781 177.584 0.180 0.000 1.181 192 A CA 2.001 54.175 52.037 0.229 0.000 0.627 192 A CB -0.974 18.144 19.000 0.198 0.000 0.818 192 A HN 0.514 nan 8.150 nan 0.000 0.445 193 N N -0.089 118.728 118.700 0.195 0.000 2.084 193 N HA -0.178 4.562 4.740 0.000 0.000 0.190 193 N C 1.707 177.182 175.510 -0.058 0.000 1.030 193 N CA 1.723 54.821 53.050 0.079 0.000 0.849 193 N CB -0.429 38.080 38.487 0.037 0.000 1.012 193 N HN 0.706 nan 8.380 nan 0.000 0.423 194 K N 0.426 120.730 120.400 -0.159 0.000 2.097 194 K HA -0.130 4.190 4.320 0.000 0.000 0.206 194 K C 0.804 177.049 176.600 -0.592 0.000 1.049 194 K CA 1.390 57.442 56.287 -0.391 0.000 0.933 194 K CB -0.078 32.113 32.500 -0.514 0.000 0.717 194 K HN 0.350 nan 8.250 nan 0.000 0.442 195 H N -0.143 118.758 119.070 -0.282 0.000 2.529 195 H HA 0.193 4.749 4.556 -0.001 0.000 0.277 195 H C -0.508 174.770 175.328 -0.084 0.000 1.004 195 H CA 0.385 56.288 56.048 -0.242 0.000 1.167 195 H CB 0.156 29.651 29.762 -0.445 0.000 1.445 195 H HN 0.401 nan 8.280 nan 0.000 0.554 196 N N -0.204 118.508 118.700 0.021 0.000 2.725 196 N HA -0.209 4.531 4.740 0.000 0.000 0.249 196 N C -0.749 174.819 175.510 0.096 0.000 1.103 196 N CA 0.608 53.695 53.050 0.061 0.000 0.707 196 N CB -1.307 37.207 38.487 0.046 0.000 1.043 196 N HN 0.398 nan 8.380 nan 0.000 0.553 197 M N 0.039 119.705 119.600 0.110 0.000 2.368 197 M HA 0.612 5.092 4.480 0.000 0.000 0.311 197 M C 0.941 177.295 176.300 0.091 0.000 1.168 197 M CA -0.538 54.806 55.300 0.072 0.000 1.044 197 M CB 1.147 33.776 32.600 0.047 0.000 1.506 197 M HN 0.228 nan 8.290 nan 0.000 0.475 198 A N 1.651 124.475 122.820 0.007 0.000 2.240 198 A HA 0.868 5.188 4.320 0.000 0.000 0.292 198 A C -1.075 176.311 177.584 -0.329 0.000 1.121 198 A CA -0.607 51.413 52.037 -0.029 0.000 0.851 198 A CB 0.757 19.754 19.000 -0.006 0.000 1.167 198 A HN 0.843 nan 8.150 nan 0.000 0.503 199 L N -0.033 120.812 121.223 -0.628 0.000 2.493 199 L HA 0.725 5.066 4.340 0.000 0.000 0.265 199 L C -1.463 175.142 176.870 -0.442 0.000 0.954 199 L CA -0.543 53.855 54.840 -0.737 0.000 0.844 199 L CB 1.924 43.048 42.059 -1.558 0.000 1.302 199 L HN 0.750 nan 8.230 nan 0.000 0.405 200 V N 2.554 122.315 119.914 -0.254 0.000 3.147 200 V HA 0.733 4.853 4.120 0.000 0.000 0.306 200 V C -0.531 175.503 176.094 -0.099 0.000 1.209 200 V CA 0.245 62.462 62.300 -0.139 0.000 1.023 200 V CB 2.893 34.643 31.823 -0.122 0.000 1.059 200 V HN 0.929 nan 8.190 nan 0.000 0.435 201 T N 1.807 116.328 114.554 -0.055 0.000 2.952 201 T HA 0.537 4.887 4.350 0.000 0.000 0.286 201 T C 1.171 175.835 174.700 -0.060 0.000 1.024 201 T CA -0.452 61.618 62.100 -0.050 0.000 1.029 201 T CB 1.428 70.284 68.868 -0.020 0.000 1.094 201 T HN 0.511 nan 8.240 nan 0.000 0.515 202 I N 0.403 120.915 120.570 -0.097 0.000 2.286 202 I HA -0.124 4.046 4.170 0.000 0.000 0.248 202 I C 2.723 178.815 176.117 -0.042 0.000 1.115 202 I CA 1.369 62.605 61.300 -0.106 0.000 1.392 202 I CB -0.369 37.525 38.000 -0.176 0.000 1.065 202 I HN 0.812 nan 8.210 nan 0.000 0.418 203 E N 0.844 121.033 120.200 -0.018 0.000 2.110 203 E HA -0.230 4.120 4.350 0.000 0.000 0.193 203 E C 1.689 178.333 176.600 0.074 0.000 0.988 203 E CA 1.259 57.673 56.400 0.024 0.000 0.804 203 E CB -0.013 29.702 29.700 0.026 0.000 0.745 203 E HN 0.449 nan 8.360 nan 0.000 0.458 204 D N 0.615 121.060 120.400 0.075 0.000 2.123 204 D HA -0.176 4.464 4.640 0.000 0.000 0.196 204 D C 1.976 178.372 176.300 0.159 0.000 0.992 204 D CA 0.741 54.834 54.000 0.154 0.000 0.833 204 D CB -0.240 40.629 40.800 0.115 0.000 0.954 204 D HN 0.100 nan 8.370 nan 0.000 0.455 205 L N 0.522 121.773 121.223 0.047 0.000 2.046 205 L HA -0.131 4.209 4.340 0.000 0.000 0.208 205 L C 2.308 179.210 176.870 0.053 0.000 1.077 205 L CA 1.067 55.911 54.840 0.007 0.000 0.747 205 L CB -0.190 41.838 42.059 -0.052 0.000 0.896 205 L HN -0.137 nan 8.230 nan 0.000 0.432 206 V N -0.287 119.657 119.914 0.051 0.000 2.295 206 V HA -0.297 3.824 4.120 0.000 0.000 0.246 206 V C 2.742 178.890 176.094 0.090 0.000 1.049 206 V CA 1.616 63.947 62.300 0.052 0.000 1.024 206 V CB -1.154 30.693 31.823 0.040 0.000 0.648 206 V HN 0.591 nan 8.190 nan 0.000 0.447 207 A N -0.943 121.973 122.820 0.160 0.000 1.883 207 A HA -0.317 4.003 4.320 0.000 0.000 0.217 207 A C 2.166 179.816 177.584 0.109 0.000 1.186 207 A CA 2.379 54.577 52.037 0.269 0.000 0.624 207 A CB -0.891 18.402 19.000 0.488 0.000 0.822 207 A HN 0.654 nan 8.150 nan 0.000 0.444 208 Y N 0.401 120.531 120.300 -0.284 0.000 2.145 208 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 208 Y C 2.628 178.342 175.900 -0.310 0.000 1.145 208 Y CA 2.171 59.815 58.100 -0.760 0.000 1.148 208 Y CB -0.168 37.930 38.460 -0.603 0.000 0.981 208 Y HN 0.238 nan 8.280 nan 0.000 0.507 209 R N -0.162 120.347 120.500 0.015 0.000 2.066 209 R HA -0.192 4.148 4.340 0.000 0.000 0.232 209 R C 2.274 178.561 176.300 -0.022 0.000 1.131 209 R CA 1.813 57.915 56.100 0.004 0.000 0.955 209 R CB -0.511 29.811 30.300 0.037 0.000 0.851 209 R HN 0.507 nan 8.270 nan 0.000 0.432 210 Q N 0.166 119.964 119.800 -0.004 0.000 2.112 210 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 210 Q C 2.131 178.120 176.000 -0.019 0.000 0.987 210 Q CA 1.841 57.648 55.803 0.006 0.000 0.858 210 Q CB -0.180 28.583 28.738 0.042 0.000 0.905 210 Q HN 0.380 nan 8.270 nan 0.000 0.420 211 A N 0.141 122.931 122.820 -0.050 0.000 1.968 211 A HA -0.135 4.185 4.320 0.000 0.000 0.217 211 A C 0.842 178.250 177.584 -0.292 0.000 1.169 211 A CA 1.234 53.195 52.037 -0.126 0.000 0.638 211 A CB -0.267 18.639 19.000 -0.158 0.000 0.812 211 A HN 0.347 nan 8.150 nan 0.000 0.446 212 H N 0.003 118.888 119.070 -0.308 0.000 2.487 212 H HA 0.300 4.856 4.556 0.001 0.000 0.290 212 H C 0.291 175.528 175.328 -0.152 0.000 1.081 212 H CA -0.435 55.451 56.048 -0.269 0.000 1.116 212 H CB 0.111 29.619 29.762 -0.423 0.000 1.560 212 H HN 0.499 nan 8.280 nan 0.000 0.548 213 E N 0.000 120.179 120.200 -0.035 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 213 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440