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 1xs6_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLAFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 R N 3.555 124.063 120.500 0.013 0.000 2.404 2 R HA 0.596 4.936 4.340 0.000 0.000 0.291 2 R C -0.675 175.636 176.300 0.018 0.000 1.025 2 R CA -0.685 55.425 56.100 0.016 0.000 0.991 2 R CB 1.065 31.369 30.300 0.006 0.000 1.053 2 R HN 0.743 nan 8.270 nan 0.000 0.479 3 L N 3.424 124.650 121.223 0.004 0.000 2.513 3 L HA 0.016 4.356 4.340 0.000 0.000 0.272 3 L C 1.203 178.096 176.870 0.039 0.000 1.187 3 L CA -0.351 54.488 54.840 -0.002 0.000 0.895 3 L CB -0.169 41.824 42.059 -0.110 0.000 1.147 3 L HN 0.731 nan 8.230 nan 0.000 0.483 4 C N 0.926 120.253 119.300 0.045 0.000 2.705 4 C HA 0.110 4.570 4.460 0.000 0.000 0.365 4 C C 1.752 176.776 174.990 0.057 0.000 1.353 4 C CA -0.261 58.786 59.018 0.048 0.000 2.339 4 C CB 0.521 28.288 27.740 0.045 0.000 2.576 4 C HN 0.950 nan 8.230 nan 0.000 0.716 5 D N 0.905 121.337 120.400 0.054 0.000 2.106 5 D HA -0.255 4.385 4.640 0.000 0.000 0.191 5 D C 2.007 178.342 176.300 0.058 0.000 0.997 5 D CA 1.694 55.728 54.000 0.057 0.000 0.834 5 D CB -0.496 40.333 40.800 0.047 0.000 0.956 5 D HN 0.663 nan 8.370 nan 0.000 0.448 6 R N 0.955 121.488 120.500 0.056 0.000 2.091 6 R HA -0.159 4.181 4.340 0.000 0.000 0.238 6 R C 1.271 177.621 176.300 0.083 0.000 1.136 6 R CA 1.836 57.972 56.100 0.059 0.000 0.959 6 R CB -0.726 29.606 30.300 0.052 0.000 0.856 6 R HN 0.257 nan 8.270 nan 0.000 0.437 7 D N 0.221 120.682 120.400 0.102 0.000 2.183 7 D HA -0.055 4.585 4.640 0.000 0.000 0.203 7 D C 2.085 178.506 176.300 0.202 0.000 0.969 7 D CA 0.862 54.968 54.000 0.177 0.000 0.842 7 D CB -0.082 40.824 40.800 0.177 0.000 0.957 7 D HN 0.301 nan 8.370 nan 0.000 0.484 8 I N 1.366 121.977 120.570 0.069 0.000 2.163 8 I HA -0.263 3.907 4.170 0.000 0.000 0.243 8 I C 2.261 178.405 176.117 0.045 0.000 1.085 8 I CA 1.217 62.510 61.300 -0.013 0.000 1.347 8 I CB -0.239 37.763 38.000 0.004 0.000 1.044 8 I HN -0.030 nan 8.210 nan 0.000 0.408 9 E N 0.856 121.093 120.200 0.062 0.000 2.085 9 E HA -0.243 4.107 4.350 0.000 0.000 0.194 9 E C 2.312 178.956 176.600 0.073 0.000 0.994 9 E CA 1.405 57.839 56.400 0.055 0.000 0.801 9 E CB -0.213 29.516 29.700 0.047 0.000 0.743 9 E HN 0.552 nan 8.360 nan 0.000 0.453 10 A N 0.445 123.331 122.820 0.110 0.000 1.897 10 A HA -0.147 4.174 4.320 0.000 0.000 0.215 10 A C 1.649 179.290 177.584 0.096 0.000 1.181 10 A CA 0.923 53.014 52.037 0.089 0.000 0.620 10 A CB -0.812 18.243 19.000 0.092 0.000 0.821 10 A HN 0.305 nan 8.150 nan 0.000 0.443 11 W N 0.138 121.401 121.300 -0.063 0.000 2.388 11 W HA -0.016 4.644 4.660 0.000 0.000 0.294 11 W C 2.016 178.477 176.519 -0.097 0.000 1.212 11 W CA 1.017 58.311 57.345 -0.086 0.000 1.271 11 W CB -0.608 28.775 29.460 -0.128 0.000 1.126 11 W HN 0.212 nan 8.180 nan 0.000 0.535 12 L N -0.298 120.997 121.223 0.119 0.000 2.083 12 L HA -0.219 4.121 4.340 0.000 0.000 0.209 12 L C 2.016 178.900 176.870 0.023 0.000 1.083 12 L CA 1.255 56.117 54.840 0.036 0.000 0.752 12 L CB -0.714 41.350 42.059 0.008 0.000 0.899 12 L HN -0.109 nan 8.230 nan 0.000 0.433 13 D N -0.287 120.126 120.400 0.022 0.000 2.117 13 D HA -0.212 4.428 4.640 0.000 0.000 0.198 13 D C 2.031 178.320 176.300 -0.019 0.000 0.982 13 D CA 1.022 55.023 54.000 0.001 0.000 0.828 13 D CB -0.025 40.775 40.800 0.001 0.000 0.967 13 D HN 0.363 nan 8.370 nan 0.000 0.464 14 E N 0.173 120.350 120.200 -0.038 0.000 2.160 14 E HA -0.174 4.176 4.350 0.000 0.000 0.195 14 E C 1.238 177.808 176.600 -0.051 0.000 0.991 14 E CA 1.417 57.770 56.400 -0.077 0.000 0.810 14 E CB -0.021 29.578 29.700 -0.168 0.000 0.742 14 E HN 0.300 nan 8.360 nan 0.000 0.466 15 G N 0.553 109.342 108.800 -0.018 0.000 2.195 15 G HA2 -0.325 3.635 3.960 0.000 0.000 0.246 15 G HA3 -0.325 3.635 3.960 0.000 0.000 0.246 15 G C 1.056 175.957 174.900 0.002 0.000 0.984 15 G CA 0.453 45.549 45.100 -0.008 0.000 0.633 15 G HN 0.322 nan 8.290 nan 0.000 0.525 16 R N -0.831 119.674 120.500 0.009 0.000 2.075 16 R HA 0.271 4.611 4.340 0.000 0.000 0.226 16 R C 1.336 177.683 176.300 0.078 0.000 1.114 16 R CA 0.846 56.966 56.100 0.034 0.000 0.972 16 R CB -0.043 30.268 30.300 0.018 0.000 0.869 16 R HN 0.428 nan 8.270 nan 0.000 0.437 17 L N 1.652 122.950 121.223 0.124 0.000 2.367 17 L HA 0.141 4.481 4.340 0.000 0.000 0.275 17 L C -0.358 176.516 176.870 0.007 0.000 1.129 17 L CA 0.211 55.084 54.840 0.055 0.000 0.839 17 L CB 1.267 43.331 42.059 0.009 0.000 1.133 17 L HN 0.075 nan 8.230 nan 0.000 0.453 18 S N 5.386 121.084 115.700 -0.003 0.000 2.547 18 S HA 0.758 5.228 4.470 0.000 0.000 0.281 18 S C -0.772 173.834 174.600 0.012 0.000 1.118 18 S CA -0.794 57.406 58.200 -0.001 0.000 0.947 18 S CB 1.126 64.329 63.200 0.005 0.000 1.053 18 S HN 0.521 nan 8.310 nan 0.000 0.482 19 I N 2.995 123.572 120.570 0.013 0.000 2.447 19 I HA 0.430 4.600 4.170 0.000 0.000 0.287 19 I C -0.864 175.270 176.117 0.029 0.000 1.023 19 I CA -0.660 60.663 61.300 0.039 0.000 1.083 19 I CB 1.703 39.735 38.000 0.053 0.000 1.245 19 I HN 0.676 nan 8.210 nan 0.000 0.434 20 N N 7.783 126.500 118.700 0.030 0.000 2.461 20 N HA 0.398 5.138 4.740 0.000 0.000 0.284 20 N C -2.815 172.707 175.510 0.020 0.000 1.049 20 N CA -1.384 51.678 53.050 0.019 0.000 0.889 20 N CB 2.425 40.918 38.487 0.010 0.000 1.365 20 N HN 0.224 nan 8.380 nan 0.000 0.499 21 P HA 0.086 nan 4.420 nan 0.000 0.272 21 P C -0.280 177.034 177.300 0.023 0.000 1.223 21 P CA -0.293 62.817 63.100 0.018 0.000 0.784 21 P CB 1.222 32.932 31.700 0.016 0.000 0.923 22 R N 3.080 123.593 120.500 0.021 0.000 2.296 22 R HA 0.243 4.583 4.340 0.000 0.000 0.323 22 R C -2.028 174.288 176.300 0.027 0.000 1.067 22 R CA -1.400 54.714 56.100 0.024 0.000 0.946 22 R CB -0.652 29.659 30.300 0.018 0.000 0.991 22 R HN 0.343 nan 8.270 nan 0.000 0.448 23 P HA 0.037 nan 4.420 nan 0.000 0.265 23 P C -2.413 174.905 177.300 0.031 0.000 1.187 23 P CA -0.720 62.401 63.100 0.036 0.000 0.766 23 P CB 0.228 31.956 31.700 0.047 0.000 0.820 24 P HA -0.009 nan 4.420 nan 0.000 0.272 24 P C 0.854 178.171 177.300 0.027 0.000 1.240 24 P CA -0.149 62.966 63.100 0.025 0.000 0.791 24 P CB 0.571 32.284 31.700 0.022 0.000 0.978 25 V N 0.664 120.593 119.914 0.025 0.000 2.546 25 V HA -0.239 3.881 4.120 0.000 0.000 0.254 25 V C 2.112 178.223 176.094 0.027 0.000 1.076 25 V CA 2.016 64.332 62.300 0.027 0.000 1.087 25 V CB -1.438 30.399 31.823 0.023 0.000 0.674 25 V HN 0.537 nan 8.190 nan 0.000 0.470 26 E N -0.220 119.995 120.200 0.024 0.000 2.333 26 E HA -0.111 4.239 4.350 0.000 0.000 0.198 26 E C 2.121 178.737 176.600 0.027 0.000 1.007 26 E CA 0.617 57.032 56.400 0.023 0.000 0.845 26 E CB -0.098 29.614 29.700 0.020 0.000 0.766 26 E HN 0.363 nan 8.360 nan 0.000 0.507 27 R N -0.292 120.227 120.500 0.031 0.000 2.437 27 R HA 0.299 4.639 4.340 0.000 0.000 0.257 27 R C -0.145 176.182 176.300 0.045 0.000 0.927 27 R CA 0.015 56.137 56.100 0.036 0.000 1.078 27 R CB 0.663 30.985 30.300 0.037 0.000 1.161 27 R HN 0.162 nan 8.270 nan 0.000 0.529 28 I N 2.474 123.071 120.570 0.045 0.000 2.382 28 I HA 0.224 4.394 4.170 0.000 0.000 0.286 28 I C -0.922 175.223 176.117 0.046 0.000 1.002 28 I CA -0.870 60.462 61.300 0.055 0.000 1.135 28 I CB 1.404 39.437 38.000 0.056 0.000 1.288 28 I HN 0.047 nan 8.210 nan 0.000 0.448 29 N N 3.854 122.582 118.700 0.047 0.000 2.504 29 N HA 0.698 5.439 4.740 0.000 0.000 0.268 29 N C 0.038 175.570 175.510 0.036 0.000 1.184 29 N CA -0.221 52.852 53.050 0.037 0.000 0.875 29 N CB 1.688 40.193 38.487 0.030 0.000 1.630 29 N HN 0.683 nan 8.380 nan 0.000 0.486 30 G N 0.919 109.738 108.800 0.032 0.000 2.889 30 G HA2 -0.156 3.804 3.960 0.000 0.000 0.308 30 G HA3 -0.156 3.804 3.960 0.000 0.000 0.308 30 G C 0.467 175.387 174.900 0.033 0.000 1.248 30 G CA 1.220 46.336 45.100 0.027 0.000 0.982 30 G HN 1.758 nan 8.290 nan 0.000 0.571 31 A N 0.088 122.926 122.820 0.031 0.000 2.624 31 A HA 0.706 5.026 4.320 0.000 0.000 0.287 31 A C 0.603 178.214 177.584 0.044 0.000 1.087 31 A CA 1.591 53.650 52.037 0.037 0.000 0.964 31 A CB 0.196 19.207 19.000 0.018 0.000 1.231 31 A HN 2.093 nan 8.150 nan 0.000 0.551 32 T N -2.824 111.759 114.554 0.048 0.000 2.896 32 T HA 0.659 5.010 4.350 0.000 0.000 0.297 32 T C -0.951 173.799 174.700 0.083 0.000 1.108 32 T CA -0.698 61.429 62.100 0.046 0.000 1.004 32 T CB 1.828 70.702 68.868 0.009 0.000 1.159 32 T HN 0.229 nan 8.240 nan 0.000 0.499 33 V N 2.048 122.026 119.914 0.106 0.000 2.384 33 V HA 0.365 4.485 4.120 0.000 0.000 0.287 33 V C -0.459 175.676 176.094 0.068 0.000 1.020 33 V CA -0.915 61.454 62.300 0.115 0.000 0.850 33 V CB 1.354 33.299 31.823 0.203 0.000 0.987 33 V HN 0.918 nan 8.190 nan 0.000 0.436 34 D N 3.384 123.816 120.400 0.054 0.000 2.455 34 D HA 0.299 4.939 4.640 0.000 0.000 0.241 34 D C 0.173 176.500 176.300 0.045 0.000 1.138 34 D CA 0.343 54.369 54.000 0.042 0.000 0.877 34 D CB 1.718 42.541 40.800 0.038 0.000 1.187 34 D HN 0.503 nan 8.370 nan 0.000 0.451 35 V N 0.295 120.232 119.914 0.038 0.000 2.994 35 V HA 0.709 4.829 4.120 0.000 0.000 0.318 35 V C 0.022 176.138 176.094 0.038 0.000 1.085 35 V CA -0.988 61.334 62.300 0.036 0.000 0.998 35 V CB 2.079 33.916 31.823 0.023 0.000 1.063 35 V HN 0.356 nan 8.190 nan 0.000 0.447 36 R N 1.044 121.564 120.500 0.034 0.000 2.854 36 R HA 0.688 5.028 4.340 0.000 0.000 0.271 36 R C -1.232 175.088 176.300 0.034 0.000 0.996 36 R CA -0.968 55.155 56.100 0.038 0.000 0.961 36 R CB 1.999 32.318 30.300 0.033 0.000 1.182 36 R HN 0.748 nan 8.270 nan 0.000 0.479 37 L N 1.146 122.401 121.223 0.053 0.000 2.380 37 L HA 0.371 4.711 4.340 0.000 0.000 0.273 37 L C 0.373 177.247 176.870 0.007 0.000 1.138 37 L CA 0.654 55.525 54.840 0.053 0.000 0.832 37 L CB 1.179 43.316 42.059 0.129 0.000 1.124 37 L HN 0.756 nan 8.230 nan 0.000 0.454 38 G N 2.104 110.859 108.800 -0.075 0.000 2.543 38 G HA2 0.108 4.068 3.960 0.000 0.000 0.267 38 G HA3 0.108 4.068 3.960 0.000 0.000 0.267 38 G C 0.022 174.844 174.900 -0.131 0.000 1.406 38 G CA -0.244 44.795 45.100 -0.103 0.000 1.048 38 G HN 0.663 nan 8.290 nan 0.000 0.548 39 N N -1.212 117.418 118.700 -0.116 0.000 2.291 39 N HA 0.167 4.907 4.740 0.000 0.000 0.244 39 N C -0.484 175.018 175.510 -0.014 0.000 1.216 39 N CA -0.071 52.996 53.050 0.028 0.000 0.879 39 N CB 0.241 38.788 38.487 0.099 0.000 1.167 39 N HN 0.308 nan 8.380 nan 0.000 0.515 40 K N -0.018 120.188 120.400 -0.324 0.000 2.270 40 K HA 0.456 4.776 4.320 0.000 0.000 0.255 40 K C -1.187 175.075 176.600 -0.563 0.000 0.936 40 K CA -0.437 55.717 56.287 -0.222 0.000 0.809 40 K CB 1.529 33.941 32.500 -0.147 0.000 1.131 40 K HN -0.126 nan 8.250 nan 0.000 0.427 41 F N 0.475 120.378 119.950 -0.079 0.000 2.629 41 F HA 0.587 5.114 4.527 0.000 0.000 0.316 41 F C -0.072 175.678 175.800 -0.082 0.000 1.081 41 F CA -0.961 56.945 58.000 -0.156 0.000 0.954 41 F CB 2.031 40.839 39.000 -0.320 0.000 1.337 41 F HN 0.158 nan 8.300 nan 0.000 0.474 42 R N -0.196 120.354 120.500 0.084 0.000 2.698 42 R HA 0.696 5.036 4.340 0.000 0.000 0.275 42 R C -0.948 175.349 176.300 -0.006 0.000 1.001 42 R CA -0.784 55.319 56.100 0.005 0.000 0.896 42 R CB 2.669 32.892 30.300 -0.128 0.000 1.218 42 R HN 0.875 nan 8.270 nan 0.000 0.462 43 T N -1.571 112.968 114.554 -0.026 0.000 2.762 43 T HA 0.656 5.006 4.350 0.000 0.000 0.272 43 T C -0.619 173.913 174.700 -0.279 0.000 0.982 43 T CA -0.633 61.476 62.100 0.016 0.000 1.013 43 T CB 0.915 69.927 68.868 0.239 0.000 1.309 43 T HN 0.230 nan 8.240 nan 0.000 0.572 44 F N 0.165 120.197 119.950 0.136 0.000 2.507 44 F HA 0.563 5.090 4.527 0.000 0.000 0.325 44 F C 0.753 176.604 175.800 0.086 0.000 1.116 44 F CA -1.078 56.980 58.000 0.096 0.000 0.930 44 F CB 2.134 41.192 39.000 0.098 0.000 1.146 44 F HN 0.347 nan 8.300 nan 0.000 0.447 45 R N 1.785 122.402 120.500 0.195 0.000 2.937 45 R HA 0.247 4.587 4.340 0.000 0.000 0.264 45 R C 1.221 177.538 176.300 0.028 0.000 1.334 45 R CA -0.302 55.862 56.100 0.107 0.000 1.516 45 R CB 0.699 30.995 30.300 -0.008 0.000 1.187 45 R HN 1.004 nan 8.270 nan 0.000 0.609 46 G N 1.778 110.651 108.800 0.123 0.000 2.462 46 G HA2 -0.305 3.656 3.960 0.000 0.000 0.220 46 G HA3 -0.305 3.656 3.960 0.000 0.000 0.220 46 G C 1.250 176.179 174.900 0.048 0.000 1.121 46 G CA 0.534 45.687 45.100 0.089 0.000 0.758 46 G HN 0.712 nan 8.290 nan 0.000 0.559 47 H N 0.425 119.536 119.070 0.069 0.000 2.561 47 H HA -0.022 4.534 4.556 0.000 0.000 0.278 47 H C 1.802 177.159 175.328 0.048 0.000 1.014 47 H CA 1.541 57.621 56.048 0.053 0.000 1.211 47 H CB -0.507 29.281 29.762 0.044 0.000 1.365 47 H HN 0.402 nan 8.280 nan 0.000 0.594 48 T N -2.525 111.825 114.554 -0.340 0.000 3.060 48 T HA 0.576 4.926 4.350 0.000 0.000 0.249 48 T C 0.740 175.397 174.700 -0.072 0.000 1.079 48 T CA 0.078 62.051 62.100 -0.211 0.000 1.013 48 T CB 0.274 68.973 68.868 -0.282 0.000 0.975 48 T HN 0.545 nan 8.240 nan 0.000 0.518 49 A N -0.249 122.548 122.820 -0.037 0.000 2.574 49 A HA 0.879 5.199 4.320 0.000 0.000 0.297 49 A C 1.039 178.653 177.584 0.050 0.000 1.062 49 A CA -0.357 51.675 52.037 -0.009 0.000 0.686 49 A CB 0.713 19.680 19.000 -0.056 0.000 1.285 49 A HN 0.274 nan 8.150 nan 0.000 0.403 50 A N 0.760 123.642 122.820 0.104 0.000 1.929 50 A HA 0.489 4.809 4.320 0.000 0.000 0.216 50 A C 0.568 178.337 177.584 0.309 0.000 1.176 50 A CA 1.984 54.145 52.037 0.206 0.000 0.628 50 A CB -0.497 18.671 19.000 0.281 0.000 0.816 50 A HN 1.973 nan 8.150 nan 0.000 0.444 51 F N -4.074 115.887 119.950 0.018 0.000 2.926 51 F HA 0.682 5.209 4.527 0.000 0.000 0.321 51 F C -1.543 174.270 175.800 0.022 0.000 1.168 51 F CA -1.632 56.378 58.000 0.017 0.000 0.890 51 F CB 0.837 39.844 39.000 0.012 0.000 1.357 51 F HN -0.154 nan 8.300 nan 0.000 0.468 52 I N 1.941 122.464 120.570 -0.078 0.000 2.418 52 I HA 0.249 4.419 4.170 0.000 0.000 0.287 52 I C -1.176 174.931 176.117 -0.016 0.000 1.008 52 I CA -0.595 60.585 61.300 -0.200 0.000 1.104 52 I CB 1.489 39.468 38.000 -0.036 0.000 1.264 52 I HN 0.502 nan 8.210 nan 0.000 0.438 53 D N 6.759 127.060 120.400 -0.165 0.000 2.352 53 D HA 0.207 4.847 4.640 0.000 0.000 0.245 53 D C 0.917 177.257 176.300 0.067 0.000 1.224 53 D CA 0.053 54.132 54.000 0.131 0.000 0.879 53 D CB 1.210 42.095 40.800 0.141 0.000 1.057 53 D HN 0.452 nan 8.370 nan 0.000 0.491 54 L N 2.279 123.558 121.223 0.093 0.000 1.961 54 L HA -0.164 4.176 4.340 0.000 0.000 0.210 54 L C 1.436 178.337 176.870 0.051 0.000 1.072 54 L CA 0.948 55.825 54.840 0.063 0.000 0.749 54 L CB -0.471 41.627 42.059 0.065 0.000 0.889 54 L HN 0.371 nan 8.230 nan 0.000 0.432 55 S N 0.032 115.765 115.700 0.056 0.000 3.489 55 S HA 0.571 5.041 4.470 0.000 0.000 0.227 55 S C 0.033 174.663 174.600 0.051 0.000 1.360 55 S CA -0.511 57.717 58.200 0.045 0.000 0.934 55 S CB 0.312 63.536 63.200 0.040 0.000 1.410 55 S HN 0.311 nan 8.310 nan 0.000 0.483 56 G N 1.587 110.413 108.800 0.043 0.000 3.042 56 G HA2 0.728 4.688 3.960 0.000 0.000 0.278 56 G HA3 0.728 4.688 3.960 0.000 0.000 0.278 56 G C -3.232 171.681 174.900 0.022 0.000 1.371 56 G CA -2.144 42.982 45.100 0.043 0.000 1.009 56 G HN 0.346 nan 8.290 nan 0.000 0.523 57 P HA 0.089 nan 4.420 nan 0.000 0.261 57 P C 0.880 178.180 177.300 0.001 0.000 1.183 57 P CA -0.119 62.986 63.100 0.010 0.000 0.761 57 P CB 0.982 32.688 31.700 0.010 0.000 0.785 58 K N 2.549 122.949 120.400 0.000 0.000 2.089 58 K HA -0.237 4.083 4.320 0.000 0.000 0.210 58 K C 0.909 177.504 176.600 -0.008 0.000 1.048 58 K CA 1.881 58.165 56.287 -0.004 0.000 0.926 58 K CB -0.112 32.385 32.500 -0.005 0.000 0.714 58 K HN 0.465 nan 8.250 nan 0.000 0.448 59 D N 0.371 120.766 120.400 -0.008 0.000 2.097 59 D HA -0.138 4.502 4.640 0.000 0.000 0.197 59 D C 1.838 178.128 176.300 -0.017 0.000 0.984 59 D CA 1.248 55.242 54.000 -0.010 0.000 0.826 59 D CB -0.150 40.646 40.800 -0.006 0.000 0.973 59 D HN 0.375 nan 8.370 nan 0.000 0.460 60 E N 0.270 120.458 120.200 -0.021 0.000 2.072 60 E HA -0.087 4.263 4.350 0.000 0.000 0.191 60 E C 2.328 178.891 176.600 -0.061 0.000 0.985 60 E CA 0.442 56.819 56.400 -0.037 0.000 0.801 60 E CB 0.153 29.833 29.700 -0.033 0.000 0.750 60 E HN 0.043 nan 8.360 nan 0.000 0.452 61 V N 0.939 120.822 119.914 -0.052 0.000 2.261 61 V HA -0.263 3.857 4.120 0.000 0.000 0.246 61 V C 2.268 178.339 176.094 -0.038 0.000 1.047 61 V CA 1.892 64.158 62.300 -0.057 0.000 1.015 61 V CB -0.548 31.257 31.823 -0.030 0.000 0.642 61 V HN 0.201 nan 8.190 nan 0.000 0.446 62 S N 0.210 115.897 115.700 -0.022 0.000 2.387 62 S HA -0.249 4.221 4.470 0.000 0.000 0.230 62 S C 2.132 176.722 174.600 -0.017 0.000 1.035 62 S CA 1.674 59.866 58.200 -0.012 0.000 1.014 62 S CB -0.495 62.700 63.200 -0.009 0.000 0.836 62 S HN 0.677 nan 8.310 nan 0.000 0.466 63 A N 1.078 123.882 122.820 -0.026 0.000 1.930 63 A HA 0.330 4.650 4.320 0.000 0.000 0.215 63 A C 2.325 179.885 177.584 -0.039 0.000 1.176 63 A CA 1.352 53.372 52.037 -0.028 0.000 0.632 63 A CB -0.922 18.061 19.000 -0.027 0.000 0.819 63 A HN 0.494 nan 8.150 nan 0.000 0.445 64 A N 0.094 122.878 122.820 -0.061 0.000 1.877 64 A HA -0.068 4.252 4.320 0.000 0.000 0.216 64 A C 2.142 179.701 177.584 -0.042 0.000 1.186 64 A CA 1.520 53.509 52.037 -0.080 0.000 0.620 64 A CB -0.672 18.237 19.000 -0.151 0.000 0.822 64 A HN 0.457 nan 8.150 nan 0.000 0.443 65 L N -0.684 120.526 121.223 -0.022 0.000 2.079 65 L HA -0.219 4.122 4.340 0.000 0.000 0.210 65 L C 2.126 178.998 176.870 0.003 0.000 1.081 65 L CA 1.603 56.449 54.840 0.011 0.000 0.752 65 L CB -0.626 41.448 42.059 0.024 0.000 0.896 65 L HN 0.292 nan 8.230 nan 0.000 0.433 66 D N -0.352 120.043 120.400 -0.008 0.000 2.178 66 D HA -0.130 4.510 4.640 0.000 0.000 0.201 66 D C 2.373 178.662 176.300 -0.017 0.000 0.980 66 D CA 0.974 54.968 54.000 -0.011 0.000 0.842 66 D CB 0.084 40.878 40.800 -0.010 0.000 0.948 66 D HN 0.177 nan 8.370 nan 0.000 0.472 67 R N -0.249 120.236 120.500 -0.026 0.000 2.075 67 R HA -0.025 4.315 4.340 0.000 0.000 0.226 67 R C 2.331 178.603 176.300 -0.048 0.000 1.114 67 R CA 1.080 57.155 56.100 -0.041 0.000 0.972 67 R CB -0.155 30.112 30.300 -0.055 0.000 0.869 67 R HN 0.219 nan 8.270 nan 0.000 0.437 68 V N -1.520 118.383 119.914 -0.017 0.000 2.871 68 V HA 0.083 4.204 4.120 0.000 0.000 0.256 68 V C 0.864 176.973 176.094 0.025 0.000 1.082 68 V CA 0.650 62.967 62.300 0.027 0.000 1.105 68 V CB -0.143 31.748 31.823 0.112 0.000 0.713 68 V HN 0.032 nan 8.190 nan 0.000 0.473 69 M N 2.971 122.555 119.600 -0.028 0.000 2.146 69 M HA 0.388 4.868 4.480 0.000 0.000 0.357 69 M C 0.558 176.810 176.300 -0.080 0.000 1.261 69 M CA 0.229 55.458 55.300 -0.118 0.000 1.106 69 M CB 0.717 33.255 32.600 -0.104 0.000 1.612 69 M HN 0.628 nan 8.290 nan 0.000 0.470 70 S N 2.215 117.858 115.700 -0.095 0.000 2.579 70 S HA 0.165 4.635 4.470 0.000 0.000 0.275 70 S C -0.096 174.490 174.600 -0.023 0.000 1.345 70 S CA -0.628 57.555 58.200 -0.027 0.000 1.031 70 S CB 0.496 63.701 63.200 0.009 0.000 0.892 70 S HN 0.585 nan 8.310 nan 0.000 0.529 71 D N 1.167 121.571 120.400 0.006 0.000 2.362 71 D HA 0.116 4.756 4.640 0.000 0.000 0.238 71 D C 0.328 176.645 176.300 0.028 0.000 1.212 71 D CA 0.049 54.057 54.000 0.013 0.000 0.902 71 D CB 0.202 41.016 40.800 0.023 0.000 1.180 71 D HN 0.777 nan 8.370 nan 0.000 0.445 72 E N 0.282 120.499 120.200 0.029 0.000 2.376 72 E HA 0.135 4.485 4.350 0.000 0.000 0.266 72 E C -0.384 176.269 176.600 0.088 0.000 1.009 72 E CA -0.235 56.192 56.400 0.046 0.000 0.902 72 E CB 0.398 30.113 29.700 0.025 0.000 0.972 72 E HN 0.271 nan 8.360 nan 0.000 0.439 73 I N 4.323 124.983 120.570 0.149 0.000 2.365 73 I HA 0.184 4.354 4.170 0.000 0.000 0.291 73 I C -0.600 175.658 176.117 0.235 0.000 1.004 73 I CA -0.803 60.616 61.300 0.197 0.000 1.311 73 I CB 1.444 39.607 38.000 0.271 0.000 1.401 73 I HN 0.219 nan 8.210 nan 0.000 0.491 74 V N 7.107 127.129 119.914 0.179 0.000 2.444 74 V HA 0.367 4.487 4.120 0.000 0.000 0.294 74 V C 0.059 176.249 176.094 0.160 0.000 1.022 74 V CA -0.659 61.743 62.300 0.171 0.000 0.850 74 V CB 1.571 33.454 31.823 0.101 0.000 0.992 74 V HN 0.490 nan 8.190 nan 0.000 0.426 75 L N 3.956 125.296 121.223 0.194 0.000 2.349 75 L HA 0.390 4.730 4.340 0.000 0.000 0.275 75 L C 0.326 177.250 176.870 0.090 0.000 1.115 75 L CA -0.387 54.531 54.840 0.130 0.000 0.820 75 L CB 0.633 42.770 42.059 0.130 0.000 1.135 75 L HN 0.587 nan 8.230 nan 0.000 0.445 76 D N 2.128 122.567 120.400 0.065 0.000 2.363 76 D HA 0.025 4.665 4.640 0.000 0.000 0.240 76 D C 0.261 176.588 176.300 0.045 0.000 1.236 76 D CA -0.269 53.761 54.000 0.050 0.000 0.927 76 D CB 0.598 41.422 40.800 0.041 0.000 1.150 76 D HN 0.342 nan 8.370 nan 0.000 0.458 77 E N -0.017 120.205 120.200 0.038 0.000 2.558 77 E HA 0.139 4.489 4.350 0.000 0.000 0.255 77 E C 1.049 177.666 176.600 0.029 0.000 0.968 77 E CA 0.574 56.993 56.400 0.033 0.000 0.939 77 E CB 0.365 30.082 29.700 0.027 0.000 0.921 77 E HN 0.708 nan 8.360 nan 0.000 0.477 78 G N 3.577 112.393 108.800 0.026 0.000 2.168 78 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 78 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 78 G C 0.223 175.132 174.900 0.015 0.000 0.997 78 G CA 0.586 45.698 45.100 0.020 0.000 0.708 78 G HN 0.521 nan 8.290 nan 0.000 0.520 79 E N -0.035 120.174 120.200 0.015 0.000 2.242 79 E HA 0.663 5.013 4.350 0.000 0.000 0.275 79 E C 0.429 176.995 176.600 -0.057 0.000 1.002 79 E CA -0.005 56.394 56.400 -0.002 0.000 0.841 79 E CB 1.397 31.107 29.700 0.017 0.000 1.109 79 E HN 0.557 nan 8.360 nan 0.000 0.394 80 A N 2.427 125.153 122.820 -0.157 0.000 2.337 80 A HA 0.514 4.834 4.320 0.000 0.000 0.331 80 A C -1.328 175.990 177.584 -0.443 0.000 1.137 80 A CA -0.537 51.281 52.037 -0.365 0.000 0.807 80 A CB 0.589 19.183 19.000 -0.677 0.000 1.250 80 A HN 0.611 nan 8.150 nan 0.000 0.468 81 F N 1.515 121.088 119.950 -0.629 0.000 2.404 81 F HA 0.595 5.122 4.527 0.000 0.000 0.354 81 F C -1.184 174.273 175.800 -0.572 0.000 1.122 81 F CA -0.452 57.177 58.000 -0.618 0.000 1.080 81 F CB 0.729 39.121 39.000 -1.014 0.000 1.131 81 F HN 0.513 nan 8.300 nan 0.000 0.471 82 Y N 7.172 127.145 120.300 -0.545 0.000 2.425 82 Y HA 0.345 4.895 4.550 0.000 0.000 0.347 82 Y C -0.375 175.264 175.900 -0.435 0.000 0.976 82 Y CA -0.686 57.164 58.100 -0.417 0.000 1.190 82 Y CB 0.816 39.051 38.460 -0.376 0.000 1.136 82 Y HN 0.465 nan 8.280 nan 0.000 0.517 83 L N 5.772 126.934 121.223 -0.102 0.000 2.268 83 L HA 0.288 4.628 4.340 0.000 0.000 0.289 83 L C -0.326 176.470 176.870 -0.123 0.000 1.064 83 L CA -0.168 54.683 54.840 0.019 0.000 0.824 83 L CB -0.405 41.695 42.059 0.068 0.000 1.202 83 L HN 0.552 nan 8.230 nan 0.000 0.433 84 H N 5.232 124.295 119.070 -0.012 0.000 2.505 84 H HA 0.331 4.887 4.556 0.000 0.000 0.351 84 H C -2.181 173.099 175.328 -0.080 0.000 1.151 84 H CA -1.772 54.253 56.048 -0.039 0.000 1.339 84 H CB 1.054 30.794 29.762 -0.037 0.000 1.483 84 H HN 0.409 nan 8.280 nan 0.000 0.558 85 P HA -0.055 nan 4.420 nan 0.000 0.263 85 P C 0.792 178.046 177.300 -0.077 0.000 1.175 85 P CA 1.142 64.198 63.100 -0.073 0.000 0.761 85 P CB 0.245 31.931 31.700 -0.023 0.000 0.794 86 G N 1.744 110.404 108.800 -0.232 0.000 2.153 86 G HA2 -0.216 3.744 3.960 0.000 0.000 0.252 86 G HA3 -0.216 3.744 3.960 0.000 0.000 0.252 86 G C -0.035 174.886 174.900 0.035 0.000 0.994 86 G CA -0.238 44.819 45.100 -0.072 0.000 0.698 86 G HN 0.561 nan 8.290 nan 0.000 0.521 87 E N 0.047 120.214 120.200 -0.055 0.000 2.916 87 E HA 0.345 4.695 4.350 0.000 0.000 0.217 87 E C 0.547 177.280 176.600 0.221 0.000 1.100 87 E CA -0.885 55.590 56.400 0.124 0.000 0.891 87 E CB 1.020 30.812 29.700 0.153 0.000 1.311 87 E HN 0.412 nan 8.360 nan 0.000 0.421 88 L N 1.986 123.393 121.223 0.308 0.000 2.605 88 L HA 0.117 4.457 4.340 0.000 0.000 0.296 88 L C -0.334 176.841 176.870 0.510 0.000 1.255 88 L CA 0.801 55.870 54.840 0.382 0.000 0.879 88 L CB 0.346 42.528 42.059 0.204 0.000 1.124 88 L HN 0.508 nan 8.230 nan 0.000 0.507 89 A N 5.198 128.331 122.820 0.520 0.000 2.612 89 A HA 0.703 5.023 4.320 0.000 0.000 0.293 89 A C -1.538 176.233 177.584 0.311 0.000 1.075 89 A CA -0.798 51.534 52.037 0.492 0.000 0.680 89 A CB 0.912 20.204 19.000 0.486 0.000 1.279 89 A HN 0.658 nan 8.150 nan 0.000 0.411 90 L N 0.475 121.785 121.223 0.145 0.000 2.331 90 L HA 0.891 5.231 4.340 0.000 0.000 0.275 90 L C 0.495 177.284 176.870 -0.136 0.000 1.022 90 L CA -0.447 54.373 54.840 -0.034 0.000 0.812 90 L CB 1.676 43.693 42.059 -0.069 0.000 1.257 90 L HN 1.083 nan 8.230 nan 0.000 0.435 91 A N 1.755 124.380 122.820 -0.324 0.000 2.593 91 A HA 0.882 5.202 4.320 0.000 0.000 0.304 91 A C -1.624 175.690 177.584 -0.450 0.000 1.233 91 A CA -0.527 51.194 52.037 -0.527 0.000 0.661 91 A CB 1.892 20.602 19.000 -0.482 0.000 1.338 91 A HN 0.414 nan 8.150 nan 0.000 0.495 92 V N -0.028 119.621 119.914 -0.441 0.000 3.120 92 V HA 0.646 4.766 4.120 0.000 0.000 0.303 92 V C -0.131 175.836 176.094 -0.212 0.000 1.238 92 V CA 0.199 62.329 62.300 -0.283 0.000 1.008 92 V CB 2.317 34.006 31.823 -0.223 0.000 1.064 92 V HN 1.662 nan 8.190 nan 0.000 0.434 93 T N 2.913 117.385 114.554 -0.136 0.000 2.898 93 T HA 0.258 4.608 4.350 0.000 0.000 0.301 93 T C 0.953 175.621 174.700 -0.054 0.000 1.049 93 T CA 0.170 62.225 62.100 -0.074 0.000 1.095 93 T CB 1.077 69.920 68.868 -0.042 0.000 0.976 93 T HN 0.733 nan 8.240 nan 0.000 0.539 94 L N 0.669 121.875 121.223 -0.028 0.000 2.017 94 L HA 0.126 4.466 4.340 0.000 0.000 0.208 94 L C 0.843 177.713 176.870 -0.000 0.000 1.073 94 L CA 1.701 56.533 54.840 -0.014 0.000 0.745 94 L CB -1.147 40.913 42.059 0.003 0.000 0.894 94 L HN 0.760 nan 8.230 nan 0.000 0.432 95 E N -0.095 120.112 120.200 0.013 0.000 2.373 95 E HA 0.211 4.561 4.350 0.000 0.000 0.267 95 E C -0.062 176.562 176.600 0.040 0.000 1.032 95 E CA 0.175 56.592 56.400 0.029 0.000 0.889 95 E CB 0.658 30.384 29.700 0.043 0.000 0.984 95 E HN 0.193 nan 8.360 nan 0.000 0.425 96 S N 1.661 117.386 115.700 0.042 0.000 2.541 96 S HA 0.530 5.001 4.470 0.000 0.000 0.283 96 S C -0.734 173.916 174.600 0.083 0.000 1.196 96 S CA -0.736 57.500 58.200 0.059 0.000 1.062 96 S CB 0.482 63.692 63.200 0.017 0.000 1.009 96 S HN 0.252 nan 8.310 nan 0.000 0.502 97 V N 3.885 123.887 119.914 0.148 0.000 2.735 97 V HA 0.573 4.693 4.120 0.000 0.000 0.310 97 V C -0.351 175.848 176.094 0.175 0.000 1.061 97 V CA -0.709 61.696 62.300 0.175 0.000 0.913 97 V CB 2.245 34.209 31.823 0.236 0.000 1.005 97 V HN 0.943 nan 8.190 nan 0.000 0.428 98 T N 5.731 120.350 114.554 0.109 0.000 2.840 98 T HA 0.623 4.973 4.350 0.000 0.000 0.287 98 T C -0.653 174.102 174.700 0.093 0.000 0.991 98 T CA -0.346 61.793 62.100 0.065 0.000 0.964 98 T CB 0.873 69.743 68.868 0.004 0.000 0.954 98 T HN 0.355 nan 8.240 nan 0.000 0.438 99 L N 5.551 126.851 121.223 0.128 0.000 2.317 99 L HA 0.541 4.881 4.340 0.000 0.000 0.281 99 L C -2.034 174.899 176.870 0.105 0.000 1.024 99 L CA -2.404 52.505 54.840 0.116 0.000 0.810 99 L CB 1.879 44.017 42.059 0.131 0.000 1.240 99 L HN 0.337 nan 8.230 nan 0.000 0.427 100 P HA 0.115 nan 4.420 nan 0.000 0.277 100 P C 0.198 177.567 177.300 0.114 0.000 1.271 100 P CA -0.412 62.758 63.100 0.116 0.000 0.795 100 P CB 1.005 32.799 31.700 0.157 0.000 1.101 101 A N 0.642 123.520 122.820 0.097 0.000 2.121 101 A HA -0.138 4.182 4.320 0.000 0.000 0.218 101 A C 1.145 178.785 177.584 0.095 0.000 1.154 101 A CA 1.676 53.765 52.037 0.087 0.000 0.679 101 A CB -1.229 17.811 19.000 0.068 0.000 0.795 101 A HN 0.648 nan 8.150 nan 0.000 0.458 102 D N -1.443 119.036 120.400 0.131 0.000 2.491 102 D HA 0.369 5.009 4.640 0.000 0.000 0.228 102 D C -0.233 176.159 176.300 0.153 0.000 1.183 102 D CA -0.184 53.906 54.000 0.149 0.000 0.827 102 D CB -0.055 40.853 40.800 0.180 0.000 0.989 102 D HN 0.229 nan 8.370 nan 0.000 0.494 103 L N 0.029 121.309 121.223 0.096 0.000 2.482 103 L HA 0.527 4.867 4.340 0.000 0.000 0.263 103 L C -1.705 175.155 176.870 -0.017 0.000 0.957 103 L CA -1.060 53.790 54.840 0.016 0.000 0.836 103 L CB 2.406 44.435 42.059 -0.050 0.000 1.324 103 L HN -0.113 nan 8.230 nan 0.000 0.406 104 V N 3.672 123.549 119.914 -0.061 0.000 2.628 104 V HA 0.961 5.082 4.120 0.000 0.000 0.306 104 V C 0.022 175.914 176.094 -0.336 0.000 1.045 104 V CA 0.236 62.398 62.300 -0.230 0.000 0.905 104 V CB 1.797 33.456 31.823 -0.274 0.000 0.997 104 V HN 0.894 nan 8.190 nan 0.000 0.436 105 G N 4.350 112.807 108.800 -0.571 0.000 2.441 105 G HA2 0.655 4.615 3.960 0.000 0.000 0.334 105 G HA3 0.655 4.615 3.960 0.000 0.000 0.334 105 G C -1.935 172.294 174.900 -1.117 0.000 1.161 105 G CA -0.637 44.072 45.100 -0.652 0.000 0.935 105 G HN 0.755 nan 8.290 nan 0.000 0.488 106 W N 0.650 121.641 121.300 -0.514 0.000 2.900 106 W HA 0.466 5.127 4.660 0.000 0.000 0.336 106 W C -0.729 175.531 176.519 -0.432 0.000 1.064 106 W CA -0.825 56.185 57.345 -0.558 0.000 1.237 106 W CB 2.115 31.255 29.460 -0.533 0.000 1.391 106 W HN 0.429 nan 8.180 nan 0.000 0.468 107 L N 4.647 125.771 121.223 -0.165 0.000 2.290 107 L HA 0.424 4.764 4.340 0.000 0.000 0.284 107 L C -0.175 176.767 176.870 0.121 0.000 1.078 107 L CA 0.469 55.267 54.840 -0.070 0.000 0.815 107 L CB 0.087 42.074 42.059 -0.119 0.000 1.162 107 L HN 0.301 nan 8.230 nan 0.000 0.435 108 D N 3.116 123.575 120.400 0.097 0.000 2.326 108 D HA 0.455 5.095 4.640 0.000 0.000 0.251 108 D C 0.176 176.559 176.300 0.137 0.000 1.023 108 D CA -0.067 54.020 54.000 0.146 0.000 0.966 108 D CB 1.783 42.631 40.800 0.081 0.000 1.156 108 D HN 0.697 nan 8.370 nan 0.000 0.494 109 G N 0.083 108.966 108.800 0.139 0.000 2.666 109 G HA2 0.453 4.413 3.960 0.000 0.000 0.207 109 G HA3 0.453 4.413 3.960 0.000 0.000 0.207 109 G C -0.329 174.613 174.900 0.070 0.000 1.481 109 G CA -0.319 44.844 45.100 0.106 0.000 1.071 109 G HN 0.359 nan 8.290 nan 0.000 0.572 110 R N -1.327 119.206 120.500 0.054 0.000 2.673 110 R HA 0.415 4.755 4.340 0.000 0.000 0.281 110 R C 0.686 177.000 176.300 0.023 0.000 0.991 110 R CA -0.495 55.627 56.100 0.036 0.000 0.896 110 R CB 1.894 32.214 30.300 0.033 0.000 1.201 110 R HN 0.463 nan 8.270 nan 0.000 0.457 111 S N 0.536 116.246 115.700 0.016 0.000 2.399 111 S HA -0.126 4.344 4.470 0.000 0.000 0.231 111 S C 1.341 175.945 174.600 0.006 0.000 1.022 111 S CA 1.857 60.062 58.200 0.009 0.000 0.983 111 S CB 0.039 63.242 63.200 0.006 0.000 0.803 111 S HN 0.629 nan 8.310 nan 0.000 0.480 112 S N 1.089 116.792 115.700 0.007 0.000 2.419 112 S HA 0.079 4.549 4.470 0.000 0.000 0.233 112 S C 1.625 176.224 174.600 -0.002 0.000 1.016 112 S CA 1.011 59.212 58.200 0.002 0.000 0.974 112 S CB -0.255 62.947 63.200 0.003 0.000 0.786 112 S HN 0.467 nan 8.310 nan 0.000 0.492 113 L N 0.547 121.772 121.223 0.002 0.000 2.202 113 L HA 0.138 4.478 4.340 0.000 0.000 0.205 113 L C 2.709 179.578 176.870 -0.003 0.000 1.083 113 L CA 0.718 55.555 54.840 -0.004 0.000 0.790 113 L CB -0.618 41.444 42.059 0.005 0.000 0.942 113 L HN 0.267 nan 8.230 nan 0.000 0.452 114 A N 0.720 123.543 122.820 0.005 0.000 1.908 114 A HA -0.216 4.104 4.320 0.000 0.000 0.218 114 A C 2.268 179.851 177.584 -0.001 0.000 1.181 114 A CA 1.534 53.573 52.037 0.003 0.000 0.627 114 A CB -0.515 18.487 19.000 0.003 0.000 0.818 114 A HN 0.341 nan 8.150 nan 0.000 0.445 115 R N -0.925 119.574 120.500 -0.003 0.000 2.357 115 R HA 0.117 4.457 4.340 0.000 0.000 0.202 115 R C 0.494 176.788 176.300 -0.009 0.000 1.047 115 R CA 0.596 56.693 56.100 -0.005 0.000 1.034 115 R CB -0.251 30.046 30.300 -0.004 0.000 0.875 115 R HN 0.488 nan 8.270 nan 0.000 0.473 116 L N -1.257 119.957 121.223 -0.014 0.000 2.906 116 L HA 0.312 4.652 4.340 0.000 0.000 0.255 116 L C 0.924 177.777 176.870 -0.027 0.000 1.166 116 L CA -0.018 54.809 54.840 -0.022 0.000 0.977 116 L CB 1.170 43.210 42.059 -0.031 0.000 1.313 116 L HN 0.305 nan 8.230 nan 0.000 0.549 117 G N 0.954 109.745 108.800 -0.015 0.000 2.157 117 G HA2 -0.292 3.668 3.960 0.000 0.000 0.248 117 G HA3 -0.292 3.668 3.960 0.000 0.000 0.248 117 G C -0.129 174.767 174.900 -0.006 0.000 0.979 117 G CA -0.029 45.067 45.100 -0.007 0.000 0.650 117 G HN 0.149 nan 8.290 nan 0.000 0.529 118 L N 1.817 123.030 121.223 -0.016 0.000 2.295 118 L HA 0.736 5.076 4.340 0.000 0.000 0.288 118 L C 0.738 177.644 176.870 0.060 0.000 1.079 118 L CA -0.351 54.484 54.840 -0.008 0.000 0.830 118 L CB 0.389 42.401 42.059 -0.077 0.000 1.200 118 L HN 0.241 nan 8.230 nan 0.000 0.438 119 M N 4.987 124.657 119.600 0.116 0.000 2.211 119 M HA 0.192 4.672 4.480 0.000 0.000 0.356 119 M C 1.049 177.496 176.300 0.244 0.000 1.216 119 M CA -0.293 55.071 55.300 0.107 0.000 1.134 119 M CB 1.380 34.030 32.600 0.082 0.000 1.564 119 M HN 0.560 nan 8.290 nan 0.000 0.463 120 V N -0.428 119.598 119.914 0.187 0.000 3.621 120 V HA 0.250 4.370 4.120 0.000 0.000 0.285 120 V C -0.207 175.958 176.094 0.118 0.000 1.346 120 V CA 0.504 62.957 62.300 0.255 0.000 1.104 120 V CB -1.203 30.773 31.823 0.255 0.000 0.913 120 V HN 1.027 nan 8.190 nan 0.000 0.432 121 H N -2.618 116.476 119.070 0.039 0.000 3.008 121 H HA 0.782 5.338 4.556 0.000 0.000 0.354 121 H C -1.631 173.700 175.328 0.006 0.000 1.252 121 H CA -0.976 55.065 56.048 -0.013 0.000 1.117 121 H CB 1.864 31.615 29.762 -0.018 0.000 1.857 121 H HN -0.126 nan 8.280 nan 0.000 0.547 122 V N 2.716 122.692 119.914 0.104 0.000 2.276 122 V HA 0.190 4.310 4.120 0.000 0.000 0.268 122 V C 0.209 176.363 176.094 0.100 0.000 1.032 122 V CA -0.135 62.179 62.300 0.024 0.000 0.810 122 V CB 0.256 32.085 31.823 0.009 0.000 1.060 122 V HN 1.238 nan 8.190 nan 0.000 0.446 123 T N 1.166 115.792 114.554 0.119 0.000 3.318 123 T HA -0.172 4.178 4.350 0.000 0.000 0.413 123 T C 0.131 174.931 174.700 0.167 0.000 0.771 123 T CA 0.890 63.087 62.100 0.162 0.000 2.056 123 T CB -1.162 67.736 68.868 0.049 0.000 1.684 123 T HN 1.925 nan 8.240 nan 0.000 0.610 124 A N 1.668 124.622 122.820 0.223 0.000 2.686 124 A HA 0.642 4.962 4.320 0.000 0.000 0.299 124 A C 0.076 177.600 177.584 -0.100 0.000 1.151 124 A CA -0.242 51.830 52.037 0.059 0.000 0.851 124 A CB 0.241 19.255 19.000 0.022 0.000 1.448 124 A HN 1.206 nan 8.150 nan 0.000 0.404 125 H N -0.212 118.632 119.070 -0.376 0.000 2.767 125 H HA 0.464 5.020 4.556 0.000 0.000 0.260 125 H C 0.313 175.459 175.328 -0.302 0.000 1.172 125 H CA -0.360 55.373 56.048 -0.526 0.000 1.048 125 H CB 0.334 29.511 29.762 -0.974 0.000 1.697 125 H HN 0.448 nan 8.280 nan 0.000 0.606 126 R N 1.892 122.140 120.500 -0.420 0.000 2.312 126 R HA 0.292 4.632 4.340 0.000 0.000 0.311 126 R C -0.969 174.874 176.300 -0.761 0.000 1.004 126 R CA -0.752 54.854 56.100 -0.824 0.000 0.902 126 R CB 0.712 30.598 30.300 -0.691 0.000 1.073 126 R HN 0.255 nan 8.270 nan 0.000 0.457 127 I N 4.189 124.240 120.570 -0.866 0.000 2.355 127 I HA 0.247 4.418 4.170 0.000 0.000 0.288 127 I C -0.094 175.680 176.117 -0.572 0.000 0.999 127 I CA -0.693 60.142 61.300 -0.775 0.000 1.163 127 I CB 1.258 38.862 38.000 -0.659 0.000 1.316 127 I HN 0.530 nan 8.210 nan 0.000 0.454 128 D N 8.028 128.165 120.400 -0.438 0.000 2.313 128 D HA 0.244 4.884 4.640 0.000 0.000 0.247 128 D C -2.249 174.035 176.300 -0.027 0.000 1.094 128 D CA -0.933 52.936 54.000 -0.220 0.000 0.925 128 D CB 1.303 42.021 40.800 -0.137 0.000 1.188 128 D HN 0.221 nan 8.370 nan 0.000 0.430 129 P HA 0.025 nan 4.420 nan 0.000 0.262 129 P C 0.788 178.173 177.300 0.141 0.000 1.182 129 P CA 0.395 63.535 63.100 0.066 0.000 0.761 129 P CB 0.456 32.188 31.700 0.054 0.000 0.795 130 G N 2.014 110.899 108.800 0.142 0.000 2.176 130 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 130 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 130 G C -0.047 174.964 174.900 0.184 0.000 0.979 130 G CA -0.352 44.837 45.100 0.149 0.000 0.641 130 G HN 0.625 nan 8.290 nan 0.000 0.530 131 W N 1.350 122.657 121.300 0.011 0.000 2.223 131 W HA 0.579 5.239 4.660 0.000 0.000 0.334 131 W C -0.240 176.276 176.519 -0.005 0.000 1.334 131 W CA 0.778 58.096 57.345 -0.045 0.000 1.246 131 W CB 1.189 30.540 29.460 -0.182 0.000 1.184 131 W HN 0.340 nan 8.180 nan 0.000 0.563 132 S N 3.992 119.097 115.700 -0.992 0.000 2.750 132 S HA 0.676 5.146 4.470 0.000 0.000 0.276 132 S C -0.492 173.531 174.600 -0.962 0.000 1.165 132 S CA 0.283 58.063 58.200 -0.699 0.000 1.047 132 S CB 0.458 63.462 63.200 -0.326 0.000 1.056 132 S HN 1.065 nan 8.310 nan 0.000 0.481 133 G N 2.142 110.597 108.800 -0.575 0.000 2.350 133 G HA2 0.238 4.198 3.960 0.000 0.000 0.304 133 G HA3 0.238 4.198 3.960 0.000 0.000 0.304 133 G C -0.783 174.225 174.900 0.180 0.000 1.421 133 G CA -0.540 44.404 45.100 -0.259 0.000 0.934 133 G HN 0.866 nan 8.290 nan 0.000 0.632 134 C N -0.006 119.375 119.300 0.135 0.000 2.676 134 C HA 0.486 4.946 4.460 0.000 0.000 0.416 134 C C 1.094 176.226 174.990 0.237 0.000 1.299 134 C CA 0.034 59.138 59.018 0.144 0.000 2.048 134 C CB -0.737 27.027 27.740 0.040 0.000 2.713 134 C HN 0.493 nan 8.230 nan 0.000 0.624 135 I N 2.718 123.342 120.570 0.091 0.000 2.331 135 I HA 0.224 4.394 4.170 0.000 0.000 0.292 135 I C 0.004 176.037 176.117 -0.140 0.000 0.998 135 I CA -0.099 61.166 61.300 -0.060 0.000 1.267 135 I CB 0.900 38.795 38.000 -0.174 0.000 1.386 135 I HN 0.336 nan 8.210 nan 0.000 0.476 136 V N 7.703 127.505 119.914 -0.187 0.000 2.555 136 V HA 0.191 4.311 4.120 0.000 0.000 0.286 136 V C 0.276 176.199 176.094 -0.285 0.000 1.044 136 V CA -0.215 61.945 62.300 -0.234 0.000 1.026 136 V CB 0.938 32.618 31.823 -0.238 0.000 0.981 136 V HN 0.443 nan 8.190 nan 0.000 0.480 137 L N 4.666 125.676 121.223 -0.355 0.000 2.307 137 L HA 0.704 5.044 4.340 0.000 0.000 0.284 137 L C 0.325 176.922 176.870 -0.454 0.000 1.023 137 L CA -0.515 54.038 54.840 -0.478 0.000 0.810 137 L CB 1.601 43.169 42.059 -0.818 0.000 1.231 137 L HN 0.685 nan 8.230 nan 0.000 0.423 138 A N 4.509 127.159 122.820 -0.283 0.000 2.412 138 A HA 0.568 4.888 4.320 0.000 0.000 0.334 138 A C -0.739 176.842 177.584 -0.006 0.000 1.419 138 A CA -0.306 51.675 52.037 -0.093 0.000 0.930 138 A CB -0.192 18.808 19.000 -0.000 0.000 1.149 138 A HN 0.586 nan 8.150 nan 0.000 0.515 139 F N 1.477 121.498 119.950 0.119 0.000 2.394 139 F HA 0.437 4.965 4.527 0.000 0.000 0.340 139 F C -0.098 175.826 175.800 0.207 0.000 1.105 139 F CA -0.340 57.736 58.000 0.128 0.000 1.124 139 F CB 1.183 40.248 39.000 0.108 0.000 1.145 139 F HN 0.613 nan 8.300 nan 0.000 0.505 140 Y N 3.847 124.308 120.300 0.268 0.000 2.386 140 Y HA 0.285 4.835 4.550 0.000 0.000 0.334 140 Y C -0.863 175.095 175.900 0.098 0.000 1.002 140 Y CA -1.287 56.904 58.100 0.151 0.000 1.068 140 Y CB 1.036 39.544 38.460 0.080 0.000 1.203 140 Y HN 0.491 nan 8.280 nan 0.000 0.443 141 N N 2.970 121.341 118.700 -0.548 0.000 2.469 141 N HA 0.075 4.815 4.740 0.000 0.000 0.239 141 N C 0.152 175.332 175.510 -0.550 0.000 1.053 141 N CA 0.365 53.179 53.050 -0.394 0.000 0.937 141 N CB 0.977 39.311 38.487 -0.254 0.000 1.163 141 N HN 0.660 nan 8.380 nan 0.000 0.509 142 S N 0.877 116.472 115.700 -0.176 0.000 2.593 142 S HA 0.206 4.677 4.470 0.000 0.000 0.217 142 S C 1.046 175.644 174.600 -0.003 0.000 0.966 142 S CA -0.324 57.895 58.200 0.031 0.000 0.914 142 S CB -0.030 63.285 63.200 0.192 0.000 0.776 142 S HN 0.453 nan 8.310 nan 0.000 0.523 143 G N 1.098 109.867 108.800 -0.051 0.000 2.531 143 G HA2 0.465 4.425 3.960 0.000 0.000 0.281 143 G HA3 0.465 4.425 3.960 0.000 0.000 0.281 143 G C 0.442 175.325 174.900 -0.029 0.000 1.382 143 G CA -0.698 44.383 45.100 -0.031 0.000 1.045 143 G HN 0.110 nan 8.290 nan 0.000 0.533 144 K N -1.250 119.138 120.400 -0.021 0.000 2.354 144 K HA 0.280 4.600 4.320 0.000 0.000 0.194 144 K C 0.208 176.799 176.600 -0.014 0.000 1.045 144 K CA 0.141 56.420 56.287 -0.012 0.000 1.026 144 K CB 0.334 32.830 32.500 -0.007 0.000 0.866 144 K HN 0.193 nan 8.250 nan 0.000 0.530 145 L N 1.837 123.044 121.223 -0.027 0.000 2.362 145 L HA 0.371 4.711 4.340 0.000 0.000 0.271 145 L C -2.523 174.311 176.870 -0.061 0.000 1.002 145 L CA -2.246 52.575 54.840 -0.032 0.000 0.818 145 L CB 1.727 43.768 42.059 -0.030 0.000 1.298 145 L HN -0.207 nan 8.230 nan 0.000 0.420 146 P HA 0.112 nan 4.420 nan 0.000 0.266 146 P C -1.222 176.000 177.300 -0.130 0.000 1.193 146 P CA 0.185 63.168 63.100 -0.196 0.000 0.770 146 P CB 0.370 31.856 31.700 -0.357 0.000 0.836 147 L N 1.511 122.649 121.223 -0.141 0.000 2.381 147 L HA 0.624 4.964 4.340 0.000 0.000 0.274 147 L C 0.120 176.913 176.870 -0.129 0.000 0.988 147 L CA -1.089 53.685 54.840 -0.110 0.000 0.824 147 L CB 1.955 43.937 42.059 -0.129 0.000 1.263 147 L HN 0.292 nan 8.230 nan 0.000 0.410 148 A N 5.162 127.906 122.820 -0.127 0.000 2.320 148 A HA 0.696 5.016 4.320 0.000 0.000 0.287 148 A C -0.410 177.033 177.584 -0.235 0.000 1.181 148 A CA -0.314 51.536 52.037 -0.313 0.000 0.831 148 A CB 0.185 18.989 19.000 -0.327 0.000 1.102 148 A HN 0.670 nan 8.150 nan 0.000 0.513 149 L N 3.182 124.268 121.223 -0.228 0.000 2.295 149 L HA 0.558 4.899 4.340 0.000 0.000 0.285 149 L C 0.339 177.168 176.870 -0.070 0.000 1.035 149 L CA -0.354 54.423 54.840 -0.106 0.000 0.806 149 L CB 1.297 43.333 42.059 -0.038 0.000 1.214 149 L HN 0.732 nan 8.230 nan 0.000 0.426 150 R N 3.003 123.498 120.500 -0.009 0.000 2.534 150 R HA 0.434 4.774 4.340 0.000 0.000 0.301 150 R C -2.561 173.796 176.300 0.095 0.000 0.961 150 R CA -1.986 54.130 56.100 0.026 0.000 0.871 150 R CB 1.826 32.121 30.300 -0.009 0.000 1.170 150 R HN 0.285 nan 8.270 nan 0.000 0.446 151 P HA -0.054 nan 4.420 nan 0.000 0.262 151 P C 0.634 177.978 177.300 0.073 0.000 1.182 151 P CA 1.141 64.316 63.100 0.126 0.000 0.761 151 P CB 0.623 32.400 31.700 0.129 0.000 0.795 152 G N 2.108 110.943 108.800 0.059 0.000 2.213 152 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 152 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 152 G C 0.221 175.146 174.900 0.040 0.000 0.991 152 G CA 0.215 45.340 45.100 0.042 0.000 0.629 152 G HN 0.655 nan 8.290 nan 0.000 0.517 153 M N 0.939 120.567 119.600 0.047 0.000 2.245 153 M HA 0.661 5.141 4.480 0.000 0.000 0.330 153 M C 0.610 176.937 176.300 0.045 0.000 1.098 153 M CA -0.310 55.013 55.300 0.039 0.000 1.172 153 M CB 0.441 33.060 32.600 0.032 0.000 1.467 153 M HN 0.035 nan 8.290 nan 0.000 0.454 154 L N 2.937 124.182 121.223 0.038 0.000 2.513 154 L HA 0.027 4.367 4.340 0.000 0.000 0.272 154 L C 0.657 177.560 176.870 0.055 0.000 1.187 154 L CA -0.036 54.830 54.840 0.042 0.000 0.895 154 L CB 0.202 42.281 42.059 0.033 0.000 1.147 154 L HN 0.815 nan 8.230 nan 0.000 0.483 155 I N 1.268 121.882 120.570 0.073 0.000 4.403 155 I HA 0.439 4.609 4.170 0.000 0.000 0.331 155 I C 0.674 176.859 176.117 0.113 0.000 1.327 155 I CA 0.332 61.701 61.300 0.116 0.000 1.175 155 I CB 0.648 38.756 38.000 0.180 0.000 1.165 155 I HN 0.668 nan 8.210 nan 0.000 0.413 156 G N 0.085 108.930 108.800 0.075 0.000 2.317 156 G HA2 0.654 4.614 3.960 0.000 0.000 0.293 156 G HA3 0.654 4.614 3.960 0.000 0.000 0.293 156 G C -1.919 173.003 174.900 0.038 0.000 1.287 156 G CA -0.051 45.088 45.100 0.064 0.000 0.850 156 G HN 0.383 nan 8.290 nan 0.000 0.515 157 A N -1.019 121.815 122.820 0.023 0.000 2.556 157 A HA 0.887 5.207 4.320 0.000 0.000 0.294 157 A C -1.344 176.205 177.584 -0.059 0.000 1.091 157 A CA -0.585 51.450 52.037 -0.003 0.000 0.704 157 A CB 1.506 20.509 19.000 0.005 0.000 1.300 157 A HN 1.087 nan 8.150 nan 0.000 0.406 158 L N 1.621 122.772 121.223 -0.120 0.000 2.362 158 L HA 0.666 5.006 4.340 0.000 0.000 0.275 158 L C 0.283 176.852 176.870 -0.501 0.000 0.998 158 L CA -0.539 54.094 54.840 -0.344 0.000 0.820 158 L CB 2.214 44.033 42.059 -0.399 0.000 1.270 158 L HN 0.890 nan 8.230 nan 0.000 0.415 159 S N 1.375 116.721 115.700 -0.591 0.000 2.638 159 S HA 0.839 5.309 4.470 0.000 0.000 0.302 159 S C -0.982 173.153 174.600 -0.775 0.000 1.096 159 S CA -0.659 57.239 58.200 -0.503 0.000 0.953 159 S CB 1.858 64.972 63.200 -0.143 0.000 1.107 159 S HN 0.295 nan 8.310 nan 0.000 0.503 160 F N -0.044 119.889 119.950 -0.030 0.000 2.569 160 F HA 0.593 5.120 4.527 0.000 0.000 0.312 160 F C -0.027 175.708 175.800 -0.108 0.000 1.109 160 F CA -0.562 57.367 58.000 -0.118 0.000 0.919 160 F CB 2.244 41.088 39.000 -0.261 0.000 1.211 160 F HN 0.766 nan 8.300 nan 0.000 0.446 161 E N 4.183 124.437 120.200 0.090 0.000 2.255 161 E HA 0.426 4.776 4.350 0.000 0.000 0.256 161 E C -2.800 173.807 176.600 0.012 0.000 0.887 161 E CA -2.567 53.879 56.400 0.078 0.000 0.782 161 E CB 1.917 31.752 29.700 0.225 0.000 1.214 161 E HN 0.140 nan 8.360 nan 0.000 0.417 162 P HA -0.020 nan 4.420 nan 0.000 0.265 162 P C -0.510 176.837 177.300 0.079 0.000 1.193 162 P CA 0.353 63.474 63.100 0.034 0.000 0.765 162 P CB 0.465 32.232 31.700 0.112 0.000 0.823 163 L N 1.683 122.961 121.223 0.092 0.000 2.468 163 L HA 0.157 4.497 4.340 0.000 0.000 0.254 163 L C 1.921 178.843 176.870 0.087 0.000 1.171 163 L CA -0.125 54.766 54.840 0.086 0.000 0.809 163 L CB 0.174 42.279 42.059 0.078 0.000 1.155 163 L HN 0.400 nan 8.230 nan 0.000 0.473 164 S N -0.968 114.776 115.700 0.072 0.000 2.447 164 S HA 0.094 4.564 4.470 0.000 0.000 0.233 164 S C 0.642 175.279 174.600 0.062 0.000 1.006 164 S CA 0.405 58.642 58.200 0.063 0.000 0.957 164 S CB -0.225 63.007 63.200 0.052 0.000 0.773 164 S HN 0.906 nan 8.310 nan 0.000 0.507 165 G N 0.278 109.117 108.800 0.065 0.000 2.548 165 G HA2 0.536 4.496 3.960 0.000 0.000 0.301 165 G HA3 0.536 4.496 3.960 0.000 0.000 0.301 165 G C -3.589 171.352 174.900 0.069 0.000 1.349 165 G CA -1.258 43.881 45.100 0.065 0.000 0.792 165 G HN 0.055 nan 8.290 nan 0.000 0.481 166 P HA 0.428 nan 4.420 nan 0.000 0.271 166 P C 0.171 177.503 177.300 0.054 0.000 1.226 166 P CA 0.131 63.269 63.100 0.064 0.000 0.765 166 P CB 0.998 32.730 31.700 0.053 0.000 0.835 167 A N 3.701 126.555 122.820 0.057 0.000 2.546 167 A HA 0.020 4.340 4.320 0.000 0.000 0.243 167 A C 1.558 179.168 177.584 0.043 0.000 1.063 167 A CA -0.034 52.033 52.037 0.051 0.000 0.757 167 A CB -0.287 18.747 19.000 0.058 0.000 0.991 167 A HN 0.450 nan 8.150 nan 0.000 0.503 168 V N 3.199 123.134 119.914 0.035 0.000 2.548 168 V HA -0.091 4.029 4.120 0.000 0.000 0.249 168 V C 1.430 177.539 176.094 0.024 0.000 1.055 168 V CA 1.810 64.126 62.300 0.027 0.000 1.065 168 V CB -0.603 31.233 31.823 0.022 0.000 0.681 168 V HN 0.801 nan 8.190 nan 0.000 0.462 169 R N 0.670 121.187 120.500 0.029 0.000 2.724 169 R HA 0.292 4.632 4.340 0.000 0.000 0.284 169 R C -2.525 173.801 176.300 0.044 0.000 1.481 169 R CA -1.286 54.829 56.100 0.024 0.000 1.652 169 R CB 0.736 31.046 30.300 0.017 0.000 1.175 169 R HN 0.363 nan 8.270 nan 0.000 0.613 170 P HA -0.055 nan 4.420 nan 0.000 0.274 170 P C 0.153 177.522 177.300 0.115 0.000 1.246 170 P CA -0.337 62.820 63.100 0.095 0.000 0.795 170 P CB 0.867 32.617 31.700 0.083 0.000 1.006 171 Y N 1.838 122.170 120.300 0.053 0.000 2.165 171 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 171 Y C 2.321 178.242 175.900 0.035 0.000 1.155 171 Y CA 2.509 60.653 58.100 0.072 0.000 1.164 171 Y CB -0.464 38.094 38.460 0.162 0.000 0.978 171 Y HN 0.404 nan 8.280 nan 0.000 0.513 172 N N 0.236 119.009 118.700 0.122 0.000 2.381 172 N HA -0.166 4.574 4.740 0.000 0.000 0.182 172 N C 1.283 176.767 175.510 -0.043 0.000 1.025 172 N CA 1.375 54.434 53.050 0.015 0.000 0.888 172 N CB -0.511 37.986 38.487 0.016 0.000 0.965 172 N HN 0.413 nan 8.380 nan 0.000 0.438 173 R N -0.220 120.259 120.500 -0.036 0.000 2.334 173 R HA 0.197 4.537 4.340 0.000 0.000 0.212 173 R C 0.383 176.636 176.300 -0.078 0.000 0.897 173 R CA -0.357 55.715 56.100 -0.047 0.000 1.056 173 R CB 0.466 30.753 30.300 -0.021 0.000 1.046 173 R HN 0.116 nan 8.270 nan 0.000 0.513 174 R N 2.744 123.168 120.500 -0.126 0.000 2.296 174 R HA -0.041 4.299 4.340 0.000 0.000 0.323 174 R C 1.486 177.683 176.300 -0.172 0.000 1.067 174 R CA -0.007 56.003 56.100 -0.150 0.000 0.946 174 R CB 0.632 30.809 30.300 -0.205 0.000 0.991 174 R HN 0.114 nan 8.270 nan 0.000 0.448 175 E N 3.728 123.858 120.200 -0.117 0.000 2.204 175 E HA -0.194 4.156 4.350 0.000 0.000 0.194 175 E C 0.115 176.643 176.600 -0.121 0.000 0.989 175 E CA 1.515 57.852 56.400 -0.105 0.000 0.824 175 E CB 0.194 29.851 29.700 -0.071 0.000 0.756 175 E HN 0.710 nan 8.360 nan 0.000 0.477 176 D N 0.618 120.942 120.400 -0.127 0.000 2.358 176 D HA 0.186 4.827 4.640 0.000 0.000 0.224 176 D C 0.108 176.298 176.300 -0.183 0.000 1.123 176 D CA -0.049 53.875 54.000 -0.127 0.000 0.833 176 D CB -0.127 40.623 40.800 -0.083 0.000 0.946 176 D HN 0.220 nan 8.370 nan 0.000 0.505 177 A N 0.770 123.414 122.820 -0.292 0.000 2.477 177 A HA 0.166 4.486 4.320 0.000 0.000 0.246 177 A C 1.126 178.515 177.584 -0.325 0.000 1.078 177 A CA -0.254 51.495 52.037 -0.479 0.000 0.770 177 A CB 0.498 18.838 19.000 -1.099 0.000 1.011 177 A HN 0.121 nan 8.150 nan 0.000 0.494 178 K N 1.049 121.271 120.400 -0.296 0.000 2.211 178 K HA 0.025 4.345 4.320 0.000 0.000 0.201 178 K C -0.082 176.257 176.600 -0.436 0.000 1.052 178 K CA 1.376 57.358 56.287 -0.509 0.000 0.973 178 K CB 0.075 31.978 32.500 -0.995 0.000 0.766 178 K HN 0.830 nan 8.250 nan 0.000 0.466 179 Y N 0.820 121.325 120.300 0.342 0.000 2.681 179 Y HA 0.245 4.795 4.550 0.000 0.000 0.267 179 Y C -0.127 175.951 175.900 0.295 0.000 1.166 179 Y CA -0.895 57.432 58.100 0.380 0.000 1.209 179 Y CB 0.405 39.165 38.460 0.500 0.000 1.161 179 Y HN -0.224 nan 8.280 nan 0.000 0.534 180 R N 1.211 121.862 120.500 0.251 0.000 2.734 180 R HA -0.047 4.293 4.340 0.000 0.000 0.266 180 R C 0.392 176.653 176.300 -0.065 0.000 1.044 180 R CA -0.019 56.088 56.100 0.012 0.000 1.128 180 R CB 0.023 30.302 30.300 -0.035 0.000 1.010 180 R HN 0.307 nan 8.270 nan 0.000 0.461 181 N N 1.440 120.035 118.700 -0.175 0.000 2.652 181 N HA -0.264 4.476 4.740 0.000 0.000 0.281 181 N C -1.090 174.383 175.510 -0.062 0.000 1.084 181 N CA 0.617 53.585 53.050 -0.136 0.000 0.775 181 N CB -0.202 38.234 38.487 -0.085 0.000 0.923 181 N HN 0.547 nan 8.380 nan 0.000 0.558 182 Q N 0.797 120.554 119.800 -0.072 0.000 2.296 182 Q HA 0.153 4.493 4.340 0.000 0.000 0.257 182 Q C 0.620 176.632 176.000 0.020 0.000 0.942 182 Q CA -0.491 55.343 55.803 0.053 0.000 0.939 182 Q CB 0.722 29.582 28.738 0.203 0.000 1.198 182 Q HN 0.576 nan 8.270 nan 0.000 0.429 183 Q N 2.812 122.621 119.800 0.015 0.000 2.140 183 Q HA 0.311 4.651 4.340 0.000 0.000 0.227 183 Q C -0.307 175.683 176.000 -0.016 0.000 0.798 183 Q CA 0.441 56.240 55.803 -0.006 0.000 0.987 183 Q CB 1.211 29.942 28.738 -0.011 0.000 1.161 183 Q HN 0.637 nan 8.270 nan 0.000 0.480 184 G N 0.213 109.000 108.800 -0.021 0.000 2.650 184 G HA2 0.521 4.481 3.960 0.000 0.000 0.310 184 G HA3 0.521 4.481 3.960 0.000 0.000 0.310 184 G C -1.405 173.447 174.900 -0.079 0.000 1.270 184 G CA -0.279 44.790 45.100 -0.051 0.000 0.810 184 G HN 0.217 nan 8.290 nan 0.000 0.493 185 A N 0.453 123.209 122.820 -0.107 0.000 3.026 185 A HA 0.521 4.842 4.320 0.000 0.000 0.272 185 A C 0.399 177.932 177.584 -0.084 0.000 1.782 185 A CA -0.125 51.833 52.037 -0.132 0.000 1.451 185 A CB -0.949 17.956 19.000 -0.158 0.000 1.081 185 A HN 0.923 nan 8.150 nan 0.000 0.611 186 V N 1.986 121.864 119.914 -0.060 0.000 2.529 186 V HA 0.276 4.396 4.120 0.000 0.000 0.292 186 V C 1.176 177.259 176.094 -0.019 0.000 1.028 186 V CA 0.249 62.543 62.300 -0.009 0.000 1.074 186 V CB 0.331 32.187 31.823 0.054 0.000 0.958 186 V HN 0.859 nan 8.190 nan 0.000 0.481 187 A N 4.581 127.407 122.820 0.009 0.000 2.346 187 A HA 0.411 4.731 4.320 0.000 0.000 0.252 187 A C 0.832 178.479 177.584 0.106 0.000 1.089 187 A CA 0.107 52.157 52.037 0.021 0.000 0.797 187 A CB 0.247 19.247 19.000 0.000 0.000 1.047 187 A HN 0.955 nan 8.150 nan 0.000 0.494 188 S N -0.490 115.285 115.700 0.124 0.000 2.573 188 S HA 0.032 4.502 4.470 0.000 0.000 0.297 188 S C 0.716 175.441 174.600 0.208 0.000 1.280 188 S CA 0.255 58.569 58.200 0.189 0.000 1.061 188 S CB -0.104 63.194 63.200 0.163 0.000 0.812 188 S HN 0.558 nan 8.310 nan 0.000 0.500 189 R N 3.644 124.317 120.500 0.290 0.000 2.791 189 R HA 0.265 4.605 4.340 0.000 0.000 0.357 189 R C 1.088 177.430 176.300 0.071 0.000 1.173 189 R CA -0.271 55.909 56.100 0.134 0.000 1.060 189 R CB -0.097 30.230 30.300 0.044 0.000 1.406 189 R HN 0.669 nan 8.270 nan 0.000 0.580 190 I N 2.183 122.814 120.570 0.101 0.000 2.423 190 I HA -0.283 3.887 4.170 0.000 0.000 0.254 190 I C 1.630 177.768 176.117 0.034 0.000 1.151 190 I CA 1.686 63.027 61.300 0.070 0.000 1.421 190 I CB 0.035 38.082 38.000 0.079 0.000 1.079 190 I HN 0.276 nan 8.210 nan 0.000 0.431 191 D N 0.090 120.506 120.400 0.027 0.000 2.351 191 D HA -0.230 4.410 4.640 0.000 0.000 0.216 191 D C 1.637 177.935 176.300 -0.003 0.000 0.968 191 D CA 1.086 55.092 54.000 0.010 0.000 0.899 191 D CB -0.570 40.233 40.800 0.006 0.000 0.907 191 D HN 0.383 nan 8.370 nan 0.000 0.514 192 K N -0.029 120.362 120.400 -0.014 0.000 2.404 192 K HA 0.045 4.365 4.320 0.000 0.000 0.194 192 K C 0.217 176.798 176.600 -0.032 0.000 1.023 192 K CA -0.350 55.917 56.287 -0.034 0.000 1.094 192 K CB 0.326 32.788 32.500 -0.064 0.000 0.841 192 K HN 0.052 nan 8.250 nan 0.000 0.523 193 D N 0.000 120.391 120.400 -0.015 0.000 6.856 193 D HA 0.000 4.640 4.640 0.000 0.000 0.175 193 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 193 D CB 0.000 40.805 40.800 0.009 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683