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 3l0z_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIIAINENGF LDKIKGRNPL FTCVISSIET TLSIPISGVH RDVIKYTPSA DATA SEQUENCE DVELVFYGKS LTLKTPPIDA TGSPTPATIT RACVELKNIK NLHIDAGAFV DATA SEQUENCE KPKIPFIEID EKPTGRIEEG KAXNNSKELY XKGYLLGKNL DAELLIVGES DATA SEQUENCE VPGGTTTALG VLLGLGYDAE GKVSSGSINN PHELKIKVVR EGLKKAGINE DATA SEQUENCE KSSVFDVLNA VGDKXXPVVA GLAISFAERN KPVILAGGTQ XSAVLAVIKE DATA SEQUENCE INKKVLDKNL IAIGTTEFVL NDKKGDLKGI VEQIGNVPVL ASKFYFEKAK DATA SEQUENCE IEGLKNYCKG SVKEGVGAGG IAVYSIVNDL EPTKIREFIE NKFYE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.522 174.600 -0.129 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 I N 2.287 122.796 120.570 -0.102 0.000 2.533 3 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 3 I C -0.726 175.341 176.117 -0.083 0.000 1.056 3 I CA -0.790 60.446 61.300 -0.107 0.000 1.057 3 I CB 1.790 39.748 38.000 -0.071 0.000 1.240 3 I HN 0.156 nan 8.210 nan 0.000 0.423 4 I N 5.037 125.553 120.570 -0.091 0.000 2.307 4 I HA 0.472 4.642 4.170 -0.000 0.000 0.289 4 I C 0.421 176.509 176.117 -0.048 0.000 1.021 4 I CA -0.339 60.921 61.300 -0.068 0.000 1.224 4 I CB 1.509 39.461 38.000 -0.080 0.000 1.376 4 I HN 0.632 nan 8.210 nan 0.000 0.470 5 A N 6.076 128.877 122.820 -0.032 0.000 2.288 5 A HA 0.610 4.930 4.320 -0.000 0.000 0.320 5 A C 0.353 177.923 177.584 -0.023 0.000 1.217 5 A CA -0.317 51.707 52.037 -0.022 0.000 0.840 5 A CB 0.704 19.701 19.000 -0.004 0.000 1.179 5 A HN 0.700 nan 8.150 nan 0.000 0.504 6 I N 1.400 121.952 120.570 -0.030 0.000 2.628 6 I HA 0.058 4.228 4.170 -0.000 0.000 0.255 6 I C 0.841 176.945 176.117 -0.022 0.000 1.119 6 I CA 1.192 62.476 61.300 -0.027 0.000 1.448 6 I CB -0.013 37.967 38.000 -0.032 0.000 1.133 6 I HN 0.725 nan 8.210 nan 0.000 0.438 7 N N 0.482 119.165 118.700 -0.028 0.000 2.642 7 N HA 0.057 4.797 4.740 -0.000 0.000 0.308 7 N C -0.515 174.992 175.510 -0.005 0.000 1.914 7 N CA -0.104 52.936 53.050 -0.016 0.000 0.893 7 N CB 0.501 38.975 38.487 -0.021 0.000 1.322 7 N HN -0.014 nan 8.380 nan 0.000 0.490 8 E N 1.486 121.691 120.200 0.009 0.000 2.271 8 E HA -0.028 4.322 4.350 -0.000 0.000 0.255 8 E C -0.737 175.898 176.600 0.058 0.000 1.177 8 E CA 0.350 56.778 56.400 0.046 0.000 0.946 8 E CB -0.058 29.673 29.700 0.050 0.000 1.009 8 E HN 0.304 nan 8.360 nan 0.000 0.451 9 N N 3.299 122.047 118.700 0.081 0.000 3.044 9 N HA 0.165 4.905 4.740 -0.000 0.000 0.254 9 N C 0.511 176.083 175.510 0.103 0.000 1.253 9 N CA 0.322 53.417 53.050 0.074 0.000 0.944 9 N CB 1.007 39.528 38.487 0.057 0.000 1.217 9 N HN 0.642 nan 8.380 nan 0.000 0.498 10 G N 0.756 109.610 108.800 0.090 0.000 2.212 10 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.267 10 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.267 10 G C 0.700 175.663 174.900 0.105 0.000 1.002 10 G CA 0.529 45.675 45.100 0.077 0.000 0.729 10 G HN 0.535 nan 8.290 nan 0.000 0.517 11 F N 0.204 120.162 119.950 0.014 0.000 2.163 11 F HA 0.206 4.732 4.527 -0.000 0.000 0.297 11 F C 2.510 178.322 175.800 0.020 0.000 1.094 11 F CA 1.703 59.716 58.000 0.021 0.000 1.290 11 F CB -0.131 38.882 39.000 0.022 0.000 1.017 11 F HN 0.179 nan 8.300 nan 0.000 0.483 12 L N 0.279 121.603 121.223 0.167 0.000 2.127 12 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 12 L C 2.335 179.169 176.870 -0.061 0.000 1.089 12 L CA 1.812 56.686 54.840 0.056 0.000 0.757 12 L CB -0.934 41.169 42.059 0.074 0.000 0.899 12 L HN 0.316 nan 8.230 nan 0.000 0.434 13 D N 0.653 121.020 120.400 -0.055 0.000 2.219 13 D HA -0.186 4.454 4.640 -0.000 0.000 0.205 13 D C 1.881 178.115 176.300 -0.110 0.000 0.970 13 D CA 1.070 55.032 54.000 -0.064 0.000 0.851 13 D CB 0.195 40.975 40.800 -0.033 0.000 0.943 13 D HN 0.308 nan 8.370 nan 0.000 0.488 14 K N 0.308 120.590 120.400 -0.197 0.000 2.217 14 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 14 K C 2.108 178.543 176.600 -0.274 0.000 1.051 14 K CA 0.887 57.016 56.287 -0.262 0.000 0.952 14 K CB 0.014 32.277 32.500 -0.396 0.000 0.736 14 K HN 0.400 nan 8.250 nan 0.000 0.453 15 I N -1.489 118.905 120.570 -0.295 0.000 3.875 15 I HA 0.159 4.328 4.170 -0.000 0.000 0.329 15 I C 0.019 176.116 176.117 -0.033 0.000 1.295 15 I CA -0.460 60.765 61.300 -0.125 0.000 1.129 15 I CB 0.208 38.166 38.000 -0.069 0.000 1.008 15 I HN -0.227 nan 8.210 nan 0.000 0.413 16 K N 2.016 122.375 120.400 -0.069 0.000 2.276 16 K HA 0.468 4.787 4.320 -0.000 0.000 0.283 16 K C 1.117 177.698 176.600 -0.032 0.000 1.044 16 K CA 0.855 57.101 56.287 -0.067 0.000 0.944 16 K CB 0.755 33.215 32.500 -0.068 0.000 1.012 16 K HN 0.380 nan 8.250 nan 0.000 0.472 17 G N 3.378 112.162 108.800 -0.028 0.000 2.196 17 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.268 17 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.268 17 G C -0.012 174.920 174.900 0.052 0.000 0.975 17 G CA 0.475 45.579 45.100 0.007 0.000 0.648 17 G HN 0.570 nan 8.290 nan 0.000 0.538 18 R N 0.143 120.695 120.500 0.086 0.000 2.531 18 R HA 0.307 4.647 4.340 -0.000 0.000 0.273 18 R C -0.003 176.389 176.300 0.154 0.000 1.070 18 R CA -0.761 55.399 56.100 0.100 0.000 1.112 18 R CB 0.362 30.709 30.300 0.079 0.000 1.049 18 R HN 0.236 nan 8.270 nan 0.000 0.508 19 N N 2.972 121.728 118.700 0.093 0.000 2.411 19 N HA 0.156 4.896 4.740 -0.000 0.000 0.259 19 N C -2.370 173.150 175.510 0.016 0.000 1.103 19 N CA -1.293 51.796 53.050 0.066 0.000 0.954 19 N CB 0.706 39.224 38.487 0.051 0.000 1.085 19 N HN 0.239 nan 8.380 nan 0.000 0.485 20 P HA 0.291 nan 4.420 nan 0.000 0.287 20 P C -1.406 175.835 177.300 -0.098 0.000 1.279 20 P CA -0.797 62.195 63.100 -0.180 0.000 0.867 20 P CB 1.717 33.079 31.700 -0.563 0.000 1.127 21 L N 2.635 123.808 121.223 -0.083 0.000 2.341 21 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 21 L C -1.319 175.526 176.870 -0.042 0.000 1.005 21 L CA -0.872 53.940 54.840 -0.047 0.000 0.818 21 L CB 1.058 43.094 42.059 -0.038 0.000 1.259 21 L HN 0.185 nan 8.230 nan 0.000 0.418 22 F N 4.041 123.924 119.950 -0.111 0.000 2.436 22 F HA 0.732 5.258 4.527 -0.000 0.000 0.340 22 F C -0.229 175.547 175.800 -0.040 0.000 1.113 22 F CA -0.000 57.958 58.000 -0.069 0.000 1.022 22 F CB 1.579 40.571 39.000 -0.013 0.000 1.128 22 F HN 0.616 nan 8.300 nan 0.000 0.466 23 T N 5.790 119.729 114.554 -1.024 0.000 2.909 23 T HA 0.486 4.836 4.350 -0.000 0.000 0.299 23 T C -1.732 172.481 174.700 -0.812 0.000 1.073 23 T CA -0.496 61.155 62.100 -0.749 0.000 0.999 23 T CB 0.861 69.508 68.868 -0.368 0.000 1.098 23 T HN 0.860 nan 8.240 nan 0.000 0.477 24 C N 4.763 123.934 119.300 -0.215 0.000 2.408 24 C HA 0.826 5.286 4.460 -0.000 0.000 0.321 24 C C -0.668 174.322 174.990 0.001 0.000 1.245 24 C CA -0.315 58.653 59.018 -0.084 0.000 1.523 24 C CB -0.008 27.777 27.740 0.076 0.000 2.178 24 C HN 0.752 nan 8.230 nan 0.000 0.488 25 V N 8.072 127.974 119.914 -0.020 0.000 2.350 25 V HA 0.384 4.504 4.120 -0.000 0.000 0.276 25 V C 0.294 176.385 176.094 -0.005 0.000 1.028 25 V CA -0.151 62.147 62.300 -0.004 0.000 0.860 25 V CB 0.913 32.731 31.823 -0.009 0.000 0.990 25 V HN 0.796 nan 8.190 nan 0.000 0.453 26 I N 2.289 122.850 120.570 -0.015 0.000 2.498 26 I HA 0.918 5.088 4.170 -0.000 0.000 0.301 26 I C -0.123 175.956 176.117 -0.063 0.000 0.984 26 I CA 0.074 61.350 61.300 -0.041 0.000 1.204 26 I CB 2.020 39.981 38.000 -0.065 0.000 1.362 26 I HN 0.531 nan 8.210 nan 0.000 0.471 27 S N 2.724 118.375 115.700 -0.081 0.000 2.570 27 S HA 0.667 5.137 4.470 -0.000 0.000 0.270 27 S C -0.970 173.523 174.600 -0.177 0.000 1.149 27 S CA -0.480 57.644 58.200 -0.127 0.000 0.837 27 S CB 2.074 65.219 63.200 -0.091 0.000 1.124 27 S HN 0.813 nan 8.310 nan 0.000 0.465 28 S N 1.552 117.056 115.700 -0.327 0.000 2.607 28 S HA 0.709 5.179 4.470 -0.000 0.000 0.303 28 S C -1.034 173.339 174.600 -0.379 0.000 1.086 28 S CA -0.662 57.262 58.200 -0.461 0.000 0.995 28 S CB 1.081 63.548 63.200 -1.222 0.000 1.084 28 S HN 0.597 nan 8.310 nan 0.000 0.507 29 I N 1.877 122.343 120.570 -0.174 0.000 2.418 29 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 29 I C 0.997 177.201 176.117 0.145 0.000 1.008 29 I CA -0.459 60.822 61.300 -0.031 0.000 1.104 29 I CB 1.882 39.890 38.000 0.013 0.000 1.264 29 I HN 0.622 nan 8.210 nan 0.000 0.438 30 E N 3.116 123.405 120.200 0.149 0.000 2.085 30 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 30 E C 1.647 178.344 176.600 0.161 0.000 0.994 30 E CA 2.196 58.748 56.400 0.252 0.000 0.801 30 E CB 0.128 29.921 29.700 0.154 0.000 0.743 30 E HN 0.730 nan 8.360 nan 0.000 0.453 31 T N -0.470 114.144 114.554 0.099 0.000 2.620 31 T HA -0.283 4.067 4.350 -0.000 0.000 0.267 31 T C 1.926 176.668 174.700 0.069 0.000 1.044 31 T CA 2.059 64.199 62.100 0.067 0.000 1.161 31 T CB -1.055 67.843 68.868 0.049 0.000 0.862 31 T HN 0.250 nan 8.240 nan 0.000 0.438 32 T N 1.775 116.384 114.554 0.092 0.000 2.755 32 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 32 T C 1.668 176.408 174.700 0.067 0.000 1.041 32 T CA 0.993 63.148 62.100 0.091 0.000 1.147 32 T CB -0.509 68.441 68.868 0.136 0.000 0.847 32 T HN 0.339 nan 8.240 nan 0.000 0.478 33 L N -0.189 121.065 121.223 0.053 0.000 2.395 33 L HA 0.077 4.417 4.340 -0.000 0.000 0.218 33 L C 2.180 179.038 176.870 -0.020 0.000 1.130 33 L CA 0.771 55.591 54.840 -0.033 0.000 0.826 33 L CB -0.048 41.937 42.059 -0.124 0.000 0.941 33 L HN 0.175 nan 8.230 nan 0.000 0.451 34 S N -1.097 114.605 115.700 0.004 0.000 2.589 34 S HA 0.386 4.855 4.470 -0.000 0.000 0.235 34 S C 0.548 175.150 174.600 0.005 0.000 1.051 34 S CA -0.179 58.022 58.200 0.001 0.000 0.978 34 S CB 1.044 64.246 63.200 0.004 0.000 0.929 34 S HN 0.075 nan 8.310 nan 0.000 0.523 35 I N 3.266 123.843 120.570 0.012 0.000 2.499 35 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 35 I C -2.680 173.443 176.117 0.009 0.000 1.048 35 I CA -2.300 59.005 61.300 0.008 0.000 1.062 35 I CB 2.739 40.747 38.000 0.012 0.000 1.238 35 I HN -0.181 nan 8.210 nan 0.000 0.426 36 P HA 0.149 nan 4.420 nan 0.000 0.220 36 P C 0.869 178.167 177.300 -0.002 0.000 1.806 36 P CA -0.029 63.069 63.100 -0.004 0.000 0.976 36 P CB -0.374 31.313 31.700 -0.021 0.000 1.952 37 I N -1.997 118.579 120.570 0.009 0.000 2.761 37 I HA 0.044 4.214 4.170 -0.000 0.000 0.261 37 I C 0.921 177.047 176.117 0.015 0.000 1.198 37 I CA 0.228 61.535 61.300 0.011 0.000 1.482 37 I CB -0.197 37.815 38.000 0.019 0.000 1.100 37 I HN 0.047 nan 8.210 nan 0.000 0.445 38 S N 0.757 116.469 115.700 0.021 0.000 2.681 38 S HA 0.623 5.093 4.470 -0.000 0.000 0.299 38 S C 1.050 175.660 174.600 0.016 0.000 1.113 38 S CA -0.157 58.057 58.200 0.024 0.000 1.013 38 S CB 1.590 64.813 63.200 0.039 0.000 1.076 38 S HN 0.316 nan 8.310 nan 0.000 0.534 39 G N 0.930 109.738 108.800 0.014 0.000 2.623 39 G HA2 0.139 4.098 3.960 -0.000 0.000 0.214 39 G HA3 0.139 4.098 3.960 -0.000 0.000 0.214 39 G C 0.149 175.063 174.900 0.024 0.000 1.138 39 G CA 0.171 45.275 45.100 0.006 0.000 0.794 39 G HN 0.640 nan 8.290 nan 0.000 0.535 40 V N 1.285 121.225 119.914 0.044 0.000 2.521 40 V HA 0.086 4.205 4.120 -0.000 0.000 0.286 40 V C 0.561 176.727 176.094 0.119 0.000 1.034 40 V CA -0.759 61.586 62.300 0.075 0.000 1.045 40 V CB 0.440 32.307 31.823 0.074 0.000 0.974 40 V HN 0.508 nan 8.190 nan 0.000 0.480 41 H N 4.222 123.301 119.070 0.014 0.000 3.034 41 H HA 0.012 4.568 4.556 -0.000 0.000 0.324 41 H C 1.502 176.841 175.328 0.017 0.000 1.015 41 H CA -0.355 55.700 56.048 0.010 0.000 1.429 41 H CB 0.516 30.282 29.762 0.007 0.000 1.429 41 H HN 0.604 nan 8.280 nan 0.000 0.585 42 R N 3.326 124.050 120.500 0.372 0.000 2.153 42 R HA -0.203 4.137 4.340 -0.000 0.000 0.252 42 R C 0.925 177.289 176.300 0.107 0.000 1.158 42 R CA 2.465 58.688 56.100 0.204 0.000 0.975 42 R CB -0.523 29.878 30.300 0.168 0.000 0.871 42 R HN 0.788 nan 8.270 nan 0.000 0.450 43 D N -1.581 118.820 120.400 0.003 0.000 2.350 43 D HA -0.045 4.595 4.640 -0.000 0.000 0.216 43 D C 0.973 177.218 176.300 -0.092 0.000 0.968 43 D CA 0.982 54.859 54.000 -0.204 0.000 0.894 43 D CB 0.351 40.798 40.800 -0.589 0.000 0.909 43 D HN 0.135 nan 8.370 nan 0.000 0.520 44 V N -0.312 119.585 119.914 -0.028 0.000 3.392 44 V HA 0.213 4.333 4.120 -0.000 0.000 0.294 44 V C 1.350 177.544 176.094 0.166 0.000 1.561 44 V CA -0.184 62.179 62.300 0.105 0.000 1.056 44 V CB 0.340 32.161 31.823 -0.004 0.000 0.882 44 V HN 0.094 nan 8.190 nan 0.000 0.440 45 I N 0.357 120.989 120.570 0.103 0.000 2.264 45 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 45 I C 2.328 178.503 176.117 0.096 0.000 1.111 45 I CA 1.798 63.158 61.300 0.100 0.000 1.382 45 I CB 0.047 38.102 38.000 0.093 0.000 1.060 45 I HN 0.263 nan 8.210 nan 0.000 0.418 46 K N -0.279 120.106 120.400 -0.025 0.000 2.147 46 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 46 K C 1.546 178.032 176.600 -0.190 0.000 1.049 46 K CA 1.556 57.767 56.287 -0.127 0.000 0.936 46 K CB -0.156 31.998 32.500 -0.577 0.000 0.722 46 K HN 0.428 nan 8.250 nan 0.000 0.446 47 Y N -0.480 119.848 120.300 0.046 0.000 2.462 47 Y HA 0.037 4.587 4.550 -0.000 0.000 0.261 47 Y C 2.315 178.221 175.900 0.011 0.000 1.146 47 Y CA 0.273 58.383 58.100 0.017 0.000 1.283 47 Y CB 0.147 38.601 38.460 -0.010 0.000 1.090 47 Y HN -0.061 nan 8.280 nan 0.000 0.526 48 T N 1.288 115.930 114.554 0.146 0.000 2.777 48 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 48 T C -0.655 174.078 174.700 0.055 0.000 1.040 48 T CA 1.488 63.646 62.100 0.096 0.000 1.141 48 T CB -0.854 68.064 68.868 0.084 0.000 0.868 48 T HN 0.178 nan 8.240 nan 0.000 0.444 49 P HA 0.080 nan 4.420 nan 0.000 0.217 49 P C 1.717 178.999 177.300 -0.029 0.000 1.154 49 P CA 0.832 63.929 63.100 -0.004 0.000 0.841 49 P CB -0.041 31.641 31.700 -0.030 0.000 0.788 50 S N -0.198 115.478 115.700 -0.040 0.000 2.368 50 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 50 S C 2.070 176.659 174.600 -0.018 0.000 1.030 50 S CA 1.444 59.603 58.200 -0.068 0.000 0.999 50 S CB -1.147 62.008 63.200 -0.075 0.000 0.844 50 S HN 0.119 nan 8.310 nan 0.000 0.459 51 A N 2.094 124.930 122.820 0.027 0.000 1.908 51 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 51 A C 1.823 179.430 177.584 0.037 0.000 1.181 51 A CA 1.886 53.948 52.037 0.042 0.000 0.627 51 A CB -0.833 18.200 19.000 0.055 0.000 0.818 51 A HN 0.379 nan 8.150 nan 0.000 0.445 52 D N -0.192 120.225 120.400 0.028 0.000 2.106 52 D HA -0.163 4.477 4.640 -0.000 0.000 0.191 52 D C 2.179 178.479 176.300 0.000 0.000 0.997 52 D CA 2.309 56.325 54.000 0.027 0.000 0.834 52 D CB -0.615 40.201 40.800 0.026 0.000 0.956 52 D HN 0.491 nan 8.370 nan 0.000 0.448 53 V N -1.269 118.607 119.914 -0.063 0.000 2.871 53 V HA -0.044 4.076 4.120 -0.000 0.000 0.256 53 V C 1.903 177.974 176.094 -0.039 0.000 1.082 53 V CA 1.069 63.248 62.300 -0.202 0.000 1.105 53 V CB -0.673 30.948 31.823 -0.336 0.000 0.713 53 V HN 0.016 nan 8.190 nan 0.000 0.473 54 E N 0.655 120.882 120.200 0.044 0.000 2.077 54 E HA -0.159 4.190 4.350 -0.000 0.000 0.193 54 E C 2.044 178.785 176.600 0.236 0.000 0.989 54 E CA 1.549 58.044 56.400 0.157 0.000 0.800 54 E CB -0.239 29.524 29.700 0.107 0.000 0.746 54 E HN 0.552 nan 8.360 nan 0.000 0.452 55 L N 0.451 121.768 121.223 0.157 0.000 2.056 55 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 55 L C 2.166 179.140 176.870 0.175 0.000 1.078 55 L CA 1.210 56.144 54.840 0.157 0.000 0.749 55 L CB -0.114 42.012 42.059 0.112 0.000 0.901 55 L HN -0.040 nan 8.230 nan 0.000 0.433 56 V N -0.898 119.109 119.914 0.156 0.000 2.295 56 V HA -0.295 3.824 4.120 -0.000 0.000 0.246 56 V C 2.260 178.536 176.094 0.302 0.000 1.049 56 V CA 2.202 64.614 62.300 0.185 0.000 1.024 56 V CB -0.814 31.101 31.823 0.152 0.000 0.648 56 V HN 0.458 nan 8.190 nan 0.000 0.447 57 F N -1.116 118.981 119.950 0.245 0.000 2.206 57 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 57 F C 2.074 178.049 175.800 0.291 0.000 1.090 57 F CA 1.573 59.767 58.000 0.325 0.000 1.323 57 F CB 0.029 39.258 39.000 0.383 0.000 1.028 57 F HN 0.231 nan 8.300 nan 0.000 0.492 58 Y N -0.968 119.484 120.300 0.253 0.000 2.467 58 Y HA 0.353 4.903 4.550 -0.000 0.000 0.259 58 Y C 1.564 177.528 175.900 0.107 0.000 1.084 58 Y CA 0.550 58.749 58.100 0.164 0.000 1.275 58 Y CB 0.853 39.450 38.460 0.227 0.000 1.208 58 Y HN 0.070 nan 8.280 nan 0.000 0.511 59 G N 1.018 109.873 108.800 0.092 0.000 2.213 59 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 59 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 59 G C -0.122 174.813 174.900 0.058 0.000 0.992 59 G CA 0.101 45.205 45.100 0.007 0.000 0.632 59 G HN 0.499 nan 8.290 nan 0.000 0.511 60 K N -0.346 120.155 120.400 0.169 0.000 2.587 60 K HA 0.691 5.011 4.320 -0.000 0.000 0.276 60 K C -0.302 176.421 176.600 0.206 0.000 0.956 60 K CA -0.452 55.930 56.287 0.159 0.000 0.857 60 K CB 0.956 33.528 32.500 0.119 0.000 1.431 60 K HN 0.184 nan 8.250 nan 0.000 0.420 61 S N 1.351 117.122 115.700 0.119 0.000 2.568 61 S HA 0.158 4.628 4.470 -0.000 0.000 0.282 61 S C 0.577 175.223 174.600 0.076 0.000 1.338 61 S CA -0.416 57.836 58.200 0.087 0.000 1.045 61 S CB 0.169 63.395 63.200 0.044 0.000 0.873 61 S HN 0.580 nan 8.310 nan 0.000 0.516 62 L N 0.731 121.984 121.223 0.050 0.000 2.948 62 L HA 0.108 4.448 4.340 -0.000 0.000 0.259 62 L C 1.928 178.802 176.870 0.007 0.000 1.136 62 L CA 0.126 54.981 54.840 0.026 0.000 0.959 62 L CB -0.243 41.812 42.059 -0.006 0.000 1.370 62 L HN 0.605 nan 8.230 nan 0.000 0.552 63 T N 0.420 114.982 114.554 0.015 0.000 2.866 63 T HA 0.192 4.542 4.350 -0.000 0.000 0.250 63 T C 0.813 175.472 174.700 -0.069 0.000 1.033 63 T CA 0.507 62.612 62.100 0.008 0.000 1.145 63 T CB 0.049 68.979 68.868 0.103 0.000 0.866 63 T HN -0.068 nan 8.240 nan 0.000 0.434 64 L N 2.297 123.486 121.223 -0.058 0.000 2.331 64 L HA 0.293 4.633 4.340 -0.000 0.000 0.278 64 L C 1.176 178.013 176.870 -0.054 0.000 1.106 64 L CA -0.390 54.392 54.840 -0.097 0.000 0.824 64 L CB 0.876 42.895 42.059 -0.067 0.000 1.142 64 L HN -0.005 nan 8.230 nan 0.000 0.443 65 K N 0.959 121.317 120.400 -0.069 0.000 2.358 65 K HA 0.114 4.434 4.320 -0.000 0.000 0.197 65 K C 0.740 177.308 176.600 -0.052 0.000 1.025 65 K CA 0.082 56.341 56.287 -0.046 0.000 1.104 65 K CB 0.398 32.869 32.500 -0.049 0.000 0.855 65 K HN 0.753 nan 8.250 nan 0.000 0.531 66 T N 0.574 115.088 114.554 -0.066 0.000 2.788 66 T HA 0.358 4.707 4.350 -0.000 0.000 0.280 66 T C -2.340 172.310 174.700 -0.083 0.000 0.984 66 T CA -1.459 60.595 62.100 -0.076 0.000 0.972 66 T CB 0.993 69.814 68.868 -0.077 0.000 1.039 66 T HN -0.160 nan 8.240 nan 0.000 0.530 67 P HA 0.379 nan 4.420 nan 0.000 0.278 67 P C -2.704 174.511 177.300 -0.142 0.000 1.266 67 P CA -2.019 60.972 63.100 -0.181 0.000 0.807 67 P CB -0.788 30.736 31.700 -0.294 0.000 1.094 68 P HA 0.277 nan 4.420 nan 0.000 0.256 68 P C -0.679 176.628 177.300 0.012 0.000 1.688 68 P CA 0.716 63.793 63.100 -0.037 0.000 1.162 68 P CB -0.464 31.247 31.700 0.020 0.000 1.870 69 I N 1.517 122.090 120.570 0.005 0.000 2.775 69 I HA 0.364 4.534 4.170 -0.000 0.000 0.295 69 I C -0.389 175.738 176.117 0.017 0.000 1.287 69 I CA -1.072 60.249 61.300 0.035 0.000 1.029 69 I CB 2.896 40.913 38.000 0.028 0.000 1.282 69 I HN 0.099 nan 8.210 nan 0.000 0.426 70 D N 4.006 124.415 120.400 0.016 0.000 2.506 70 D HA 0.619 5.258 4.640 -0.000 0.000 0.254 70 D C 0.021 176.324 176.300 0.006 0.000 1.089 70 D CA -0.612 53.393 54.000 0.008 0.000 1.050 70 D CB 1.436 42.231 40.800 -0.007 0.000 1.221 70 D HN 0.641 nan 8.370 nan 0.000 0.589 71 A N -0.846 121.983 122.820 0.015 0.000 2.555 71 A HA 0.358 4.678 4.320 -0.000 0.000 0.233 71 A C 1.213 178.788 177.584 -0.016 0.000 1.060 71 A CA 1.223 53.266 52.037 0.010 0.000 0.759 71 A CB -0.588 18.421 19.000 0.014 0.000 0.995 71 A HN 1.167 nan 8.150 nan 0.000 0.506 72 T N 0.161 114.704 114.554 -0.019 0.000 7.880 72 T HA -0.156 4.194 4.350 -0.000 0.000 0.303 72 T C 1.873 176.556 174.700 -0.029 0.000 2.087 72 T CA 2.604 64.683 62.100 -0.034 0.000 3.396 72 T CB -1.679 67.153 68.868 -0.061 0.000 1.703 72 T HN 3.022 nan 8.240 nan 0.000 0.997 73 G N 0.051 108.844 108.800 -0.013 0.000 2.143 73 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 73 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 73 G C -0.024 174.886 174.900 0.018 0.000 0.991 73 G CA 0.733 45.837 45.100 0.007 0.000 0.689 73 G HN 1.518 nan 8.290 nan 0.000 0.522 74 S N 1.990 117.683 115.700 -0.011 0.000 2.513 74 S HA 0.545 5.014 4.470 -0.000 0.000 0.276 74 S C -2.109 172.534 174.600 0.071 0.000 1.254 74 S CA -1.042 57.151 58.200 -0.011 0.000 1.053 74 S CB 1.773 64.887 63.200 -0.144 0.000 0.958 74 S HN 0.210 nan 8.310 nan 0.000 0.491 75 P HA 0.064 nan 4.420 nan 0.000 0.264 75 P C 0.364 177.792 177.300 0.213 0.000 1.193 75 P CA -0.094 63.145 63.100 0.232 0.000 0.763 75 P CB -0.072 31.775 31.700 0.245 0.000 0.810 76 T N 1.593 116.241 114.554 0.157 0.000 2.898 76 T HA 0.178 4.528 4.350 -0.000 0.000 0.301 76 T C -1.522 173.292 174.700 0.191 0.000 1.049 76 T CA -1.526 60.654 62.100 0.134 0.000 1.095 76 T CB 0.123 69.043 68.868 0.087 0.000 0.976 76 T HN 0.249 nan 8.240 nan 0.000 0.539 77 P HA 0.049 nan 4.420 nan 0.000 0.230 77 P C 1.391 178.774 177.300 0.139 0.000 1.158 77 P CA 0.699 63.922 63.100 0.205 0.000 0.769 77 P CB -0.354 31.468 31.700 0.203 0.000 0.807 78 A N 0.704 123.599 122.820 0.123 0.000 2.019 78 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 78 A C 2.279 179.935 177.584 0.119 0.000 1.164 78 A CA 2.298 54.398 52.037 0.106 0.000 0.644 78 A CB -1.822 17.235 19.000 0.094 0.000 0.805 78 A HN 0.374 nan 8.150 nan 0.000 0.449 79 T N -1.331 113.313 114.554 0.150 0.000 2.788 79 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 79 T C 1.774 176.582 174.700 0.179 0.000 1.044 79 T CA 1.529 63.748 62.100 0.198 0.000 1.139 79 T CB -0.596 68.415 68.868 0.237 0.000 0.867 79 T HN 0.386 nan 8.240 nan 0.000 0.454 80 I N 1.422 122.069 120.570 0.129 0.000 2.252 80 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 80 I C 2.903 179.044 176.117 0.040 0.000 1.102 80 I CA 1.323 62.691 61.300 0.113 0.000 1.385 80 I CB -0.705 37.346 38.000 0.085 0.000 1.064 80 I HN 0.281 nan 8.210 nan 0.000 0.414 81 T N 0.220 114.783 114.554 0.014 0.000 2.737 81 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 81 T C 1.982 176.618 174.700 -0.107 0.000 1.038 81 T CA 1.346 63.387 62.100 -0.098 0.000 1.144 81 T CB -0.237 68.563 68.868 -0.114 0.000 0.866 81 T HN 0.170 nan 8.240 nan 0.000 0.434 82 R N 2.017 122.508 120.500 -0.015 0.000 2.083 82 R HA -0.001 4.339 4.340 -0.000 0.000 0.237 82 R C 2.397 178.578 176.300 -0.198 0.000 1.137 82 R CA 1.920 58.019 56.100 -0.002 0.000 0.951 82 R CB -1.095 29.290 30.300 0.142 0.000 0.851 82 R HN 0.317 nan 8.270 nan 0.000 0.434 83 A N -0.081 122.534 122.820 -0.342 0.000 1.903 83 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 83 A C 2.610 179.809 177.584 -0.642 0.000 1.191 83 A CA 1.968 53.383 52.037 -1.036 0.000 0.638 83 A CB -1.311 17.425 19.000 -0.440 0.000 0.823 83 A HN 0.599 nan 8.150 nan 0.000 0.451 84 C N -1.700 117.424 119.300 -0.293 0.000 2.446 84 C HA -0.013 4.447 4.460 -0.000 0.000 0.277 84 C C 2.747 177.647 174.990 -0.150 0.000 1.275 84 C CA 0.871 59.785 59.018 -0.173 0.000 1.727 84 C CB -1.224 26.459 27.740 -0.095 0.000 2.010 84 C HN 0.465 nan 8.230 nan 0.000 0.486 85 V N 0.754 120.572 119.914 -0.161 0.000 2.407 85 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 85 V C 2.537 178.582 176.094 -0.082 0.000 1.055 85 V CA 1.859 64.103 62.300 -0.093 0.000 1.049 85 V CB -0.532 31.265 31.823 -0.044 0.000 0.662 85 V HN 0.571 nan 8.190 nan 0.000 0.455 86 E N -0.372 119.741 120.200 -0.145 0.000 2.076 86 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 86 E C 2.192 178.742 176.600 -0.083 0.000 0.979 86 E CA 0.854 57.200 56.400 -0.089 0.000 0.807 86 E CB -0.022 29.652 29.700 -0.044 0.000 0.761 86 E HN 0.501 nan 8.360 nan 0.000 0.454 87 L N 0.552 121.675 121.223 -0.167 0.000 2.240 87 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 87 L C 1.761 178.611 176.870 -0.033 0.000 1.106 87 L CA 0.785 55.575 54.840 -0.084 0.000 0.793 87 L CB 0.013 42.004 42.059 -0.115 0.000 0.927 87 L HN -0.123 nan 8.230 nan 0.000 0.446 88 K N -0.276 120.111 120.400 -0.022 0.000 2.373 88 K HA 0.176 4.496 4.320 -0.000 0.000 0.202 88 K C -0.043 176.587 176.600 0.050 0.000 1.025 88 K CA -0.140 56.171 56.287 0.039 0.000 1.115 88 K CB 0.232 32.803 32.500 0.119 0.000 0.858 88 K HN 0.149 nan 8.250 nan 0.000 0.525 89 N N 1.212 119.922 118.700 0.016 0.000 2.740 89 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 89 N C -0.588 174.934 175.510 0.020 0.000 1.062 89 N CA 0.589 53.649 53.050 0.016 0.000 0.704 89 N CB -1.702 36.798 38.487 0.022 0.000 0.968 89 N HN 0.320 nan 8.380 nan 0.000 0.547 90 I N 1.005 121.583 120.570 0.012 0.000 2.322 90 I HA 0.075 4.245 4.170 -0.000 0.000 0.292 90 I C 1.039 177.172 176.117 0.027 0.000 1.060 90 I CA -0.314 60.989 61.300 0.006 0.000 1.309 90 I CB 0.537 38.521 38.000 -0.026 0.000 1.415 90 I HN -0.180 nan 8.210 nan 0.000 0.492 91 K N 5.667 126.082 120.400 0.025 0.000 2.527 91 K HA 0.002 4.321 4.320 -0.000 0.000 0.278 91 K C -0.300 176.350 176.600 0.084 0.000 0.981 91 K CA 0.495 56.805 56.287 0.039 0.000 1.009 91 K CB 0.179 32.696 32.500 0.029 0.000 0.895 91 K HN 0.764 nan 8.250 nan 0.000 0.493 92 N N 1.452 120.218 118.700 0.109 0.000 2.367 92 N HA 0.537 5.277 4.740 -0.000 0.000 0.278 92 N C -1.679 173.831 175.510 0.000 0.000 1.117 92 N CA -0.864 52.257 53.050 0.119 0.000 0.867 92 N CB 1.263 39.980 38.487 0.383 0.000 1.649 92 N HN 0.269 nan 8.380 nan 0.000 0.479 93 L N 1.428 122.443 121.223 -0.347 0.000 2.493 93 L HA 0.467 4.807 4.340 -0.000 0.000 0.265 93 L C -1.071 175.429 176.870 -0.616 0.000 0.954 93 L CA -0.770 53.825 54.840 -0.408 0.000 0.844 93 L CB 1.966 43.941 42.059 -0.140 0.000 1.302 93 L HN 0.680 nan 8.230 nan 0.000 0.405 94 H N 3.607 122.666 119.070 -0.019 0.000 2.616 94 H HA 0.639 5.195 4.556 -0.000 0.000 0.353 94 H C -0.843 174.501 175.328 0.028 0.000 1.170 94 H CA -0.649 55.385 56.048 -0.023 0.000 1.212 94 H CB 2.634 32.394 29.762 -0.003 0.000 1.653 94 H HN 0.357 nan 8.280 nan 0.000 0.537 95 I N 1.160 121.811 120.570 0.134 0.000 2.509 95 I HA 0.081 4.251 4.170 -0.000 0.000 0.293 95 I C -0.362 175.824 176.117 0.115 0.000 1.020 95 I CA -0.597 60.774 61.300 0.117 0.000 1.088 95 I CB 2.078 40.102 38.000 0.041 0.000 1.267 95 I HN 0.509 nan 8.210 nan 0.000 0.430 96 D N 5.101 125.613 120.400 0.188 0.000 2.329 96 D HA 0.574 5.214 4.640 -0.000 0.000 0.232 96 D C -0.278 176.062 176.300 0.066 0.000 1.088 96 D CA -0.281 53.774 54.000 0.092 0.000 0.835 96 D CB 1.495 42.370 40.800 0.126 0.000 1.078 96 D HN 0.616 nan 8.370 nan 0.000 0.495 97 A N 3.379 126.203 122.820 0.006 0.000 3.113 97 A HA 0.613 4.933 4.320 -0.000 0.000 0.307 97 A C 0.926 178.478 177.584 -0.053 0.000 1.025 97 A CA -0.077 51.956 52.037 -0.007 0.000 1.012 97 A CB -0.398 18.602 19.000 -0.001 0.000 1.085 97 A HN 0.968 nan 8.150 nan 0.000 0.519 98 G N -0.683 108.073 108.800 -0.073 0.000 2.141 98 G HA2 0.227 4.187 3.960 -0.000 0.000 0.164 98 G HA3 0.227 4.187 3.960 -0.000 0.000 0.164 98 G C 0.395 175.141 174.900 -0.256 0.000 1.009 98 G CA -0.095 44.920 45.100 -0.143 0.000 0.677 98 G HN 1.794 nan 8.290 nan 0.000 0.508 99 A N -0.255 122.435 122.820 -0.216 0.000 2.540 99 A HA 0.612 4.932 4.320 -0.000 0.000 0.239 99 A C 1.172 178.613 177.584 -0.238 0.000 1.061 99 A CA 0.658 52.544 52.037 -0.252 0.000 0.758 99 A CB -0.015 18.873 19.000 -0.186 0.000 0.991 99 A HN 0.631 nan 8.150 nan 0.000 0.502 100 F N 2.028 121.907 119.950 -0.117 0.000 2.161 100 F HA -0.064 4.463 4.527 -0.000 0.000 0.300 100 F C 1.033 176.735 175.800 -0.164 0.000 1.089 100 F CA 1.453 59.370 58.000 -0.137 0.000 1.282 100 F CB -0.279 38.614 39.000 -0.179 0.000 1.010 100 F HN 0.231 nan 8.300 nan 0.000 0.485 101 V N 1.403 121.316 119.914 -0.002 0.000 2.487 101 V HA 0.271 4.391 4.120 -0.000 0.000 0.298 101 V C -0.183 175.848 176.094 -0.105 0.000 1.028 101 V CA -1.323 60.934 62.300 -0.072 0.000 0.860 101 V CB 1.717 33.449 31.823 -0.152 0.000 0.991 101 V HN -0.177 nan 8.190 nan 0.000 0.427 102 K N 4.713 125.041 120.400 -0.120 0.000 2.202 102 K HA 0.471 4.791 4.320 -0.000 0.000 0.264 102 K C -2.530 173.894 176.600 -0.294 0.000 1.010 102 K CA -2.375 53.741 56.287 -0.284 0.000 0.940 102 K CB 0.472 32.863 32.500 -0.182 0.000 0.983 102 K HN 0.308 nan 8.250 nan 0.000 0.475 103 P HA 0.167 nan 4.420 nan 0.000 0.272 103 P C 0.080 177.320 177.300 -0.100 0.000 1.223 103 P CA -0.141 62.776 63.100 -0.304 0.000 0.784 103 P CB 0.526 31.981 31.700 -0.407 0.000 0.923 104 K N 1.103 121.486 120.400 -0.029 0.000 2.374 104 K HA 0.164 4.484 4.320 -0.000 0.000 0.196 104 K C 0.880 177.486 176.600 0.010 0.000 1.023 104 K CA 0.097 56.390 56.287 0.011 0.000 1.103 104 K CB -0.254 32.237 32.500 -0.016 0.000 0.848 104 K HN 0.495 nan 8.250 nan 0.000 0.528 105 I N -1.105 119.477 120.570 0.019 0.000 2.797 105 I HA 0.347 4.517 4.170 -0.000 0.000 0.310 105 I C -2.516 173.639 176.117 0.064 0.000 0.990 105 I CA -2.971 58.339 61.300 0.017 0.000 1.228 105 I CB 0.180 38.176 38.000 -0.007 0.000 1.406 105 I HN -0.288 nan 8.210 nan 0.000 0.534 106 P HA 0.140 nan 4.420 nan 0.000 0.265 106 P C -1.081 176.178 177.300 -0.069 0.000 1.193 106 P CA 0.475 63.540 63.100 -0.059 0.000 0.765 106 P CB 0.014 31.667 31.700 -0.078 0.000 0.823 107 F N 0.557 120.407 119.950 -0.168 0.000 2.662 107 F HA 0.631 5.158 4.527 -0.000 0.000 0.312 107 F C -1.269 174.477 175.800 -0.091 0.000 1.113 107 F CA -1.557 56.357 58.000 -0.143 0.000 0.951 107 F CB 0.864 39.807 39.000 -0.095 0.000 1.344 107 F HN -0.010 nan 8.300 nan 0.000 0.462 108 I N 2.237 122.784 120.570 -0.038 0.000 2.312 108 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 108 I C -0.351 175.743 176.117 -0.039 0.000 1.031 108 I CA -0.322 60.899 61.300 -0.132 0.000 1.293 108 I CB 1.109 39.080 38.000 -0.049 0.000 1.403 108 I HN 0.575 nan 8.210 nan 0.000 0.484 109 E N 6.615 126.676 120.200 -0.232 0.000 2.257 109 E HA 0.223 4.573 4.350 -0.000 0.000 0.278 109 E C 0.133 176.738 176.600 0.008 0.000 1.049 109 E CA 0.418 56.816 56.400 -0.002 0.000 0.876 109 E CB 0.804 30.453 29.700 -0.085 0.000 1.035 109 E HN 0.532 nan 8.360 nan 0.000 0.419 110 I N 2.302 122.904 120.570 0.053 0.000 3.443 110 I HA 0.167 4.336 4.170 -0.000 0.000 0.277 110 I C -0.093 176.038 176.117 0.023 0.000 1.169 110 I CA 0.114 61.428 61.300 0.024 0.000 1.419 110 I CB 0.646 38.662 38.000 0.026 0.000 1.331 110 I HN 0.458 nan 8.210 nan 0.000 0.458 111 D N 0.480 120.900 120.400 0.033 0.000 2.936 111 D HA 0.107 4.747 4.640 -0.000 0.000 0.238 111 D C 0.359 176.673 176.300 0.024 0.000 1.248 111 D CA -0.225 53.787 54.000 0.020 0.000 0.903 111 D CB 1.629 42.433 40.800 0.008 0.000 1.544 111 D HN 0.309 nan 8.370 nan 0.000 0.543 112 E N 2.113 122.328 120.200 0.026 0.000 2.299 112 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 112 E C 0.062 176.658 176.600 -0.006 0.000 0.998 112 E CA 0.203 56.621 56.400 0.028 0.000 0.851 112 E CB 0.230 29.956 29.700 0.044 0.000 0.795 112 E HN 0.016 nan 8.360 nan 0.000 0.492 113 K N 2.350 122.742 120.400 -0.013 0.000 2.249 113 K HA 0.300 4.619 4.320 -0.000 0.000 0.280 113 K C -2.323 174.232 176.600 -0.075 0.000 1.033 113 K CA -2.637 53.634 56.287 -0.027 0.000 0.946 113 K CB 0.837 33.331 32.500 -0.009 0.000 1.005 113 K HN -0.014 nan 8.250 nan 0.000 0.469 114 P HA 0.050 nan 4.420 nan 0.000 0.271 114 P C -0.421 176.798 177.300 -0.135 0.000 1.233 114 P CA -0.031 62.929 63.100 -0.233 0.000 0.789 114 P CB 0.365 31.833 31.700 -0.387 0.000 0.951 115 T N 0.708 115.174 114.554 -0.147 0.000 2.930 115 T HA 0.353 4.702 4.350 -0.000 0.000 0.306 115 T C 1.011 175.686 174.700 -0.042 0.000 1.045 115 T CA 0.062 62.119 62.100 -0.072 0.000 1.134 115 T CB 0.389 69.218 68.868 -0.065 0.000 0.961 115 T HN 0.476 nan 8.240 nan 0.000 0.545 116 G N 1.423 110.219 108.800 -0.007 0.000 2.582 116 G HA2 0.333 4.293 3.960 -0.000 0.000 0.232 116 G HA3 0.333 4.293 3.960 -0.000 0.000 0.232 116 G C -0.352 174.565 174.900 0.029 0.000 1.458 116 G CA -0.891 44.219 45.100 0.017 0.000 1.062 116 G HN 0.606 nan 8.290 nan 0.000 0.566 117 R N 0.725 121.245 120.500 0.032 0.000 2.248 117 R HA 0.125 4.465 4.340 -0.000 0.000 0.337 117 R C 1.092 177.408 176.300 0.026 0.000 1.085 117 R CA -0.562 55.557 56.100 0.033 0.000 0.934 117 R CB 0.781 31.100 30.300 0.031 0.000 1.034 117 R HN 0.289 nan 8.270 nan 0.000 0.465 118 I N 3.023 123.609 120.570 0.027 0.000 2.226 118 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 118 I C 2.491 178.620 176.117 0.021 0.000 1.100 118 I CA 1.448 62.761 61.300 0.023 0.000 1.374 118 I CB -0.833 37.181 38.000 0.023 0.000 1.057 118 I HN 0.592 nan 8.210 nan 0.000 0.413 119 E N 1.698 121.911 120.200 0.021 0.000 2.265 119 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 119 E C 1.194 177.804 176.600 0.016 0.000 0.996 119 E CA 1.119 57.530 56.400 0.018 0.000 0.832 119 E CB -0.526 29.184 29.700 0.016 0.000 0.756 119 E HN 0.594 nan 8.360 nan 0.000 0.491 120 E N 0.147 120.358 120.200 0.018 0.000 2.465 120 E HA 0.189 4.539 4.350 -0.000 0.000 0.191 120 E C 0.595 177.204 176.600 0.017 0.000 1.053 120 E CA 0.217 56.627 56.400 0.016 0.000 0.869 120 E CB 0.133 29.843 29.700 0.017 0.000 0.977 120 E HN 0.468 nan 8.360 nan 0.000 0.483 121 G N 2.596 111.407 108.800 0.018 0.000 2.203 121 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.263 121 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.263 121 G C 0.199 175.111 174.900 0.020 0.000 1.012 121 G CA 0.520 45.631 45.100 0.018 0.000 0.749 121 G HN 0.246 nan 8.290 nan 0.000 0.512 122 K N 0.131 120.543 120.400 0.020 0.000 3.122 122 K HA 0.628 4.947 4.320 -0.000 0.000 0.193 122 K C 0.981 177.593 176.600 0.020 0.000 1.141 122 K CA 0.019 56.318 56.287 0.021 0.000 0.975 122 K CB 1.086 33.597 32.500 0.019 0.000 1.173 122 K HN 0.489 nan 8.250 nan 0.000 0.546 126 N N -0.024 118.689 118.700 0.021 0.000 2.588 126 N HA 0.149 4.889 4.740 -0.000 0.000 0.298 126 N C 0.371 175.896 175.510 0.025 0.000 1.718 126 N CA 0.122 53.174 53.050 0.004 0.000 0.888 126 N CB -0.200 38.286 38.487 -0.001 0.000 1.389 126 N HN -0.024 nan 8.380 nan 0.000 0.491 127 S N 0.105 115.849 115.700 0.073 0.000 2.400 127 S HA -0.171 4.299 4.470 -0.000 0.000 0.232 127 S C 1.634 176.319 174.600 0.142 0.000 1.025 127 S CA 0.735 59.036 58.200 0.169 0.000 0.993 127 S CB 0.021 63.392 63.200 0.285 0.000 0.808 127 S HN 0.357 nan 8.310 nan 0.000 0.478 128 K N 1.124 121.416 120.400 -0.180 0.000 2.025 128 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 128 K C 2.328 178.846 176.600 -0.137 0.000 1.049 128 K CA 1.301 57.244 56.287 -0.573 0.000 0.933 128 K CB -0.176 31.783 32.500 -0.901 0.000 0.714 128 K HN 0.473 nan 8.250 nan 0.000 0.438 129 E N 0.626 120.772 120.200 -0.090 0.000 2.051 129 E HA -0.193 4.156 4.350 -0.000 0.000 0.192 129 E C 2.151 178.756 176.600 0.010 0.000 0.991 129 E CA 1.115 57.493 56.400 -0.037 0.000 0.799 129 E CB -0.061 29.620 29.700 -0.031 0.000 0.748 129 E HN 0.280 nan 8.360 nan 0.000 0.449 130 L N 0.339 121.591 121.223 0.048 0.000 2.046 130 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 130 L C 1.819 178.759 176.870 0.116 0.000 1.077 130 L CA 0.571 55.455 54.840 0.072 0.000 0.747 130 L CB -0.618 41.492 42.059 0.085 0.000 0.896 130 L HN 0.197 nan 8.230 nan 0.000 0.432 134 G N 0.478 109.267 108.800 -0.018 0.000 2.394 134 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.215 134 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.215 134 G C 1.202 176.100 174.900 -0.004 0.000 1.165 134 G CA 1.152 46.254 45.100 0.002 0.000 0.784 134 G HN 0.248 nan 8.290 nan 0.000 0.535 135 Y N 0.600 120.767 120.300 -0.222 0.000 2.097 135 Y HA -0.126 4.424 4.550 -0.000 0.000 0.282 135 Y C 2.498 178.330 175.900 -0.114 0.000 1.152 135 Y CA 1.669 59.644 58.100 -0.209 0.000 1.136 135 Y CB -0.275 37.934 38.460 -0.418 0.000 0.975 135 Y HN 0.140 nan 8.280 nan 0.000 0.498 136 L N -0.150 121.073 121.223 -0.001 0.000 2.093 136 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 136 L C 2.248 179.063 176.870 -0.092 0.000 1.085 136 L CA 1.573 56.382 54.840 -0.052 0.000 0.755 136 L CB -1.305 40.760 42.059 0.010 0.000 0.904 136 L HN 0.460 nan 8.230 nan 0.000 0.435 137 L N -0.252 120.935 121.223 -0.060 0.000 2.046 137 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 137 L C 2.334 179.177 176.870 -0.044 0.000 1.077 137 L CA 2.144 56.957 54.840 -0.044 0.000 0.747 137 L CB -1.458 40.586 42.059 -0.024 0.000 0.896 137 L HN 0.276 nan 8.230 nan 0.000 0.432 138 G N -0.865 107.904 108.800 -0.051 0.000 2.442 138 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.219 138 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.219 138 G C 1.715 176.543 174.900 -0.119 0.000 1.141 138 G CA 0.926 46.040 45.100 0.022 0.000 0.763 138 G HN 0.409 nan 8.290 nan 0.000 0.554 139 K N 0.370 120.624 120.400 -0.244 0.000 2.152 139 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 139 K C 1.770 178.272 176.600 -0.163 0.000 1.048 139 K CA 1.129 57.264 56.287 -0.253 0.000 0.933 139 K CB -0.004 32.350 32.500 -0.242 0.000 0.721 139 K HN 0.247 nan 8.250 nan 0.000 0.447 140 N N 0.279 118.917 118.700 -0.103 0.000 2.322 140 N HA 0.034 4.773 4.740 -0.000 0.000 0.194 140 N C -0.526 174.964 175.510 -0.034 0.000 1.126 140 N CA 0.347 53.358 53.050 -0.065 0.000 0.845 140 N CB 0.501 38.957 38.487 -0.052 0.000 0.976 140 N HN 0.108 nan 8.380 nan 0.000 0.475 141 L N 0.996 122.213 121.223 -0.009 0.000 2.272 141 L HA 0.293 4.633 4.340 -0.000 0.000 0.289 141 L C -0.392 176.519 176.870 0.068 0.000 1.032 141 L CA -0.684 54.201 54.840 0.076 0.000 0.810 141 L CB 1.484 43.661 42.059 0.197 0.000 1.205 141 L HN -0.224 nan 8.230 nan 0.000 0.422 142 D N 3.250 123.686 120.400 0.059 0.000 2.392 142 D HA 0.712 5.352 4.640 -0.000 0.000 0.228 142 D C -0.854 175.506 176.300 0.100 0.000 1.074 142 D CA 0.072 54.090 54.000 0.029 0.000 0.838 142 D CB 1.487 42.286 40.800 -0.002 0.000 1.067 142 D HN 0.644 nan 8.370 nan 0.000 0.511 143 A N 3.269 126.185 122.820 0.160 0.000 2.608 143 A HA 0.351 4.671 4.320 -0.000 0.000 0.292 143 A C 0.375 178.083 177.584 0.206 0.000 1.066 143 A CA -0.594 51.552 52.037 0.181 0.000 0.676 143 A CB 1.025 20.142 19.000 0.196 0.000 1.277 143 A HN 0.448 nan 8.150 nan 0.000 0.413 144 E N -0.735 119.544 120.200 0.131 0.000 2.358 144 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 144 E C -0.108 176.585 176.600 0.155 0.000 1.010 144 E CA 0.861 57.329 56.400 0.113 0.000 0.856 144 E CB 0.216 29.956 29.700 0.067 0.000 0.795 144 E HN 0.512 nan 8.360 nan 0.000 0.504 145 L N -0.216 121.101 121.223 0.156 0.000 2.505 145 L HA 0.416 4.756 4.340 -0.000 0.000 0.259 145 L C -2.020 174.814 176.870 -0.061 0.000 0.952 145 L CA -1.021 53.873 54.840 0.090 0.000 0.840 145 L CB 1.730 43.815 42.059 0.043 0.000 1.358 145 L HN -0.171 nan 8.230 nan 0.000 0.409 146 L N 5.008 126.078 121.223 -0.254 0.000 2.296 146 L HA 0.685 5.025 4.340 -0.000 0.000 0.286 146 L C -1.139 175.611 176.870 -0.201 0.000 1.023 146 L CA 0.006 54.555 54.840 -0.485 0.000 0.812 146 L CB 1.301 42.715 42.059 -1.075 0.000 1.223 146 L HN 0.628 nan 8.230 nan 0.000 0.421 147 I N 6.181 126.680 120.570 -0.119 0.000 2.359 147 I HA 0.344 4.513 4.170 -0.000 0.000 0.284 147 I C -0.684 175.416 176.117 -0.028 0.000 1.018 147 I CA -0.589 60.744 61.300 0.054 0.000 1.173 147 I CB 1.647 39.788 38.000 0.234 0.000 1.326 147 I HN 0.349 nan 8.210 nan 0.000 0.462 148 V N 6.719 126.595 119.914 -0.064 0.000 2.357 148 V HA 0.855 4.975 4.120 -0.000 0.000 0.284 148 V C 0.242 176.305 176.094 -0.052 0.000 1.018 148 V CA 0.095 62.296 62.300 -0.165 0.000 0.841 148 V CB 1.108 32.847 31.823 -0.139 0.000 0.991 148 V HN 0.769 nan 8.190 nan 0.000 0.437 149 G N 5.026 113.757 108.800 -0.115 0.000 2.820 149 G HA2 0.742 4.702 3.960 -0.000 0.000 0.291 149 G HA3 0.742 4.702 3.960 -0.000 0.000 0.291 149 G C -1.027 173.891 174.900 0.030 0.000 1.323 149 G CA -0.386 44.763 45.100 0.082 0.000 1.055 149 G HN 0.830 nan 8.290 nan 0.000 0.520 150 E N -1.408 118.840 120.200 0.080 0.000 2.413 150 E HA 0.576 4.926 4.350 -0.000 0.000 0.277 150 E C -1.878 174.757 176.600 0.059 0.000 0.958 150 E CA -0.870 55.559 56.400 0.048 0.000 0.779 150 E CB 1.799 31.522 29.700 0.039 0.000 1.278 150 E HN 0.429 nan 8.360 nan 0.000 0.456 151 S N 2.109 117.828 115.700 0.032 0.000 2.423 151 S HA 0.363 4.832 4.470 -0.000 0.000 0.213 151 S C -1.740 172.865 174.600 0.009 0.000 1.131 151 S CA -0.325 57.893 58.200 0.030 0.000 1.155 151 S CB 0.000 63.218 63.200 0.030 0.000 1.202 151 S HN 0.674 nan 8.310 nan 0.000 0.441 152 V N 3.984 123.905 119.914 0.012 0.000 2.419 152 V HA 0.753 4.872 4.120 -0.000 0.000 0.287 152 V C -3.072 173.031 176.094 0.014 0.000 1.017 152 V CA -2.241 60.059 62.300 -0.001 0.000 0.844 152 V CB 1.483 33.298 31.823 -0.014 0.000 1.011 152 V HN 0.530 nan 8.190 nan 0.000 0.429 153 P HA 0.459 nan 4.420 nan 0.000 0.271 153 P C 0.967 178.291 177.300 0.040 0.000 1.226 153 P CA 1.472 64.596 63.100 0.040 0.000 0.765 153 P CB 1.098 32.835 31.700 0.061 0.000 0.835 154 G N 2.928 111.749 108.800 0.035 0.000 2.175 154 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 154 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 154 G C 1.245 176.159 174.900 0.023 0.000 0.982 154 G CA 0.150 45.270 45.100 0.032 0.000 0.641 154 G HN 0.705 nan 8.290 nan 0.000 0.527 155 G N 0.446 109.258 108.800 0.020 0.000 2.470 155 G HA2 0.049 4.009 3.960 -0.000 0.000 0.220 155 G HA3 0.049 4.009 3.960 -0.000 0.000 0.220 155 G C 1.809 176.719 174.900 0.017 0.000 1.121 155 G CA 2.271 47.380 45.100 0.015 0.000 0.766 155 G HN 1.392 nan 8.290 nan 0.000 0.553 156 T N -1.955 112.612 114.554 0.021 0.000 2.995 156 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 156 T C 2.266 176.979 174.700 0.022 0.000 1.091 156 T CA 1.908 64.021 62.100 0.021 0.000 1.128 156 T CB -0.256 68.626 68.868 0.024 0.000 0.891 156 T HN 0.291 nan 8.240 nan 0.000 0.492 157 T N 1.765 116.333 114.554 0.023 0.000 2.939 157 T HA -0.094 4.256 4.350 -0.000 0.000 0.254 157 T C 2.270 176.982 174.700 0.021 0.000 1.041 157 T CA 1.671 63.786 62.100 0.024 0.000 1.142 157 T CB -1.001 67.882 68.868 0.026 0.000 0.874 157 T HN 0.614 nan 8.240 nan 0.000 0.452 158 T N 0.436 115.001 114.554 0.018 0.000 2.788 158 T HA 0.098 4.448 4.350 -0.000 0.000 0.268 158 T C 2.269 176.976 174.700 0.012 0.000 1.044 158 T CA 1.333 63.442 62.100 0.015 0.000 1.139 158 T CB -0.983 67.892 68.868 0.012 0.000 0.867 158 T HN 0.448 nan 8.240 nan 0.000 0.454 159 A N 1.768 124.593 122.820 0.009 0.000 1.883 159 A HA 0.055 4.374 4.320 -0.000 0.000 0.217 159 A C 2.342 179.928 177.584 0.003 0.000 1.186 159 A CA 1.714 53.751 52.037 0.000 0.000 0.624 159 A CB -1.059 17.940 19.000 -0.003 0.000 0.822 159 A HN 0.471 nan 8.150 nan 0.000 0.444 160 L N 0.096 121.326 121.223 0.012 0.000 1.989 160 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 160 L C 2.479 179.364 176.870 0.026 0.000 1.071 160 L CA 2.552 57.404 54.840 0.020 0.000 0.749 160 L CB -1.106 40.969 42.059 0.027 0.000 0.890 160 L HN 0.325 nan 8.230 nan 0.000 0.431 161 G N -1.423 107.392 108.800 0.024 0.000 2.440 161 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.218 161 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.218 161 G C 1.513 176.430 174.900 0.028 0.000 1.154 161 G CA 1.093 46.209 45.100 0.026 0.000 0.767 161 G HN 0.357 nan 8.290 nan 0.000 0.552 162 V N 0.750 120.678 119.914 0.023 0.000 2.379 162 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 162 V C 2.889 179.011 176.094 0.048 0.000 1.044 162 V CA 1.235 63.548 62.300 0.023 0.000 1.036 162 V CB -0.372 31.454 31.823 0.006 0.000 0.664 162 V HN 0.326 nan 8.190 nan 0.000 0.453 163 L N -0.804 120.447 121.223 0.045 0.000 2.046 163 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 163 L C 2.406 179.379 176.870 0.171 0.000 1.077 163 L CA 1.471 56.373 54.840 0.104 0.000 0.747 163 L CB -0.445 41.629 42.059 0.025 0.000 0.896 163 L HN 0.302 nan 8.230 nan 0.000 0.432 164 L N -0.638 120.641 121.223 0.092 0.000 2.056 164 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 164 L C 2.613 179.515 176.870 0.053 0.000 1.078 164 L CA 1.357 56.241 54.840 0.072 0.000 0.749 164 L CB -1.030 41.056 42.059 0.045 0.000 0.901 164 L HN 0.320 nan 8.230 nan 0.000 0.433 165 G N -0.116 108.711 108.800 0.045 0.000 2.470 165 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 165 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 165 G C 1.438 176.350 174.900 0.020 0.000 1.121 165 G CA 0.383 45.499 45.100 0.026 0.000 0.766 165 G HN 0.306 nan 8.290 nan 0.000 0.553 166 L N 0.126 121.386 121.223 0.062 0.000 2.611 166 L HA 0.300 4.640 4.340 -0.000 0.000 0.229 166 L C 1.904 178.712 176.870 -0.104 0.000 1.137 166 L CA 0.346 55.208 54.840 0.037 0.000 0.901 166 L CB 0.081 42.252 42.059 0.187 0.000 1.098 166 L HN 0.316 nan 8.230 nan 0.000 0.456 167 G N -1.147 107.614 108.800 -0.066 0.000 2.143 167 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.249 167 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.249 167 G C 0.024 174.791 174.900 -0.220 0.000 0.981 167 G CA -0.368 44.646 45.100 -0.143 0.000 0.665 167 G HN 0.249 nan 8.290 nan 0.000 0.528 168 Y N 0.529 120.817 120.300 -0.019 0.000 2.357 168 Y HA 0.410 4.960 4.550 -0.000 0.000 0.340 168 Y C 0.916 176.808 175.900 -0.013 0.000 1.260 168 Y CA 0.058 58.148 58.100 -0.017 0.000 1.425 168 Y CB 0.594 39.044 38.460 -0.018 0.000 1.326 168 Y HN 0.127 nan 8.280 nan 0.000 0.580 169 D N 1.142 121.626 120.400 0.141 0.000 2.393 169 D HA 0.367 5.007 4.640 -0.000 0.000 0.232 169 D C -0.007 176.342 176.300 0.081 0.000 1.192 169 D CA 0.096 54.144 54.000 0.081 0.000 0.882 169 D CB 0.585 41.413 40.800 0.047 0.000 1.038 169 D HN 0.614 nan 8.370 nan 0.000 0.499 170 A N 3.696 126.556 122.820 0.066 0.000 2.456 170 A HA 0.102 4.422 4.320 -0.000 0.000 0.237 170 A C 1.746 179.343 177.584 0.021 0.000 1.217 170 A CA -0.132 51.930 52.037 0.043 0.000 0.962 170 A CB -0.158 18.870 19.000 0.048 0.000 1.079 170 A HN 0.577 nan 8.150 nan 0.000 0.536 171 E N 0.367 120.578 120.200 0.018 0.000 2.065 171 E HA -0.220 4.130 4.350 -0.000 0.000 0.201 171 E C 1.573 178.164 176.600 -0.016 0.000 1.016 171 E CA 1.537 57.941 56.400 0.006 0.000 0.818 171 E CB -0.235 29.467 29.700 0.003 0.000 0.749 171 E HN 0.498 nan 8.360 nan 0.000 0.453 172 G N -0.862 107.921 108.800 -0.029 0.000 3.448 172 G HA2 0.035 3.995 3.960 -0.000 0.000 0.261 172 G HA3 0.035 3.995 3.960 -0.000 0.000 0.261 172 G C 0.776 175.655 174.900 -0.035 0.000 1.173 172 G CA -0.233 44.833 45.100 -0.057 0.000 0.835 172 G HN 0.105 nan 8.290 nan 0.000 0.534 173 K N -0.652 119.738 120.400 -0.016 0.000 2.424 173 K HA 0.206 4.526 4.320 -0.000 0.000 0.198 173 K C 0.403 177.001 176.600 -0.004 0.000 1.190 173 K CA -0.051 56.230 56.287 -0.009 0.000 0.935 173 K CB 1.055 33.553 32.500 -0.004 0.000 1.087 173 K HN 0.106 nan 8.250 nan 0.000 0.524 174 V N 1.194 121.108 119.914 -0.000 0.000 2.732 174 V HA 0.099 4.219 4.120 -0.000 0.000 0.297 174 V C 0.668 176.770 176.094 0.013 0.000 1.060 174 V CA 0.049 62.352 62.300 0.005 0.000 1.038 174 V CB 1.522 33.350 31.823 0.009 0.000 1.003 174 V HN 0.199 nan 8.190 nan 0.000 0.481 175 S N 2.060 117.771 115.700 0.019 0.000 3.896 175 S HA 0.700 5.170 4.470 -0.000 0.000 0.187 175 S C 0.082 174.701 174.600 0.031 0.000 1.007 175 S CA 0.397 58.612 58.200 0.025 0.000 1.499 175 S CB 1.230 64.444 63.200 0.024 0.000 0.986 175 S HN 1.202 nan 8.310 nan 0.000 0.827 176 S N -1.269 114.447 115.700 0.028 0.000 2.615 176 S HA 0.563 5.033 4.470 -0.000 0.000 0.268 176 S C 0.762 175.369 174.600 0.012 0.000 1.146 176 S CA -0.108 58.106 58.200 0.023 0.000 0.818 176 S CB 0.620 63.835 63.200 0.025 0.000 1.111 176 S HN 0.837 nan 8.310 nan 0.000 0.465 177 G N 1.246 110.048 108.800 0.003 0.000 2.394 177 G HA2 0.168 4.128 3.960 -0.000 0.000 0.214 177 G HA3 0.168 4.128 3.960 -0.000 0.000 0.214 177 G C 0.684 175.557 174.900 -0.044 0.000 1.176 177 G CA 0.907 45.998 45.100 -0.015 0.000 0.786 177 G HN 1.197 nan 8.290 nan 0.000 0.533 178 S N -0.356 115.323 115.700 -0.035 0.000 2.671 178 S HA 0.436 4.906 4.470 -0.000 0.000 0.272 178 S C 1.375 175.955 174.600 -0.032 0.000 1.174 178 S CA -0.708 57.463 58.200 -0.048 0.000 1.004 178 S CB 1.277 64.455 63.200 -0.036 0.000 1.077 178 S HN 0.068 nan 8.310 nan 0.000 0.553 179 I N 1.039 121.589 120.570 -0.033 0.000 2.193 179 I HA -0.083 4.087 4.170 -0.000 0.000 0.240 179 I C 1.524 177.643 176.117 0.004 0.000 1.084 179 I CA 0.697 61.989 61.300 -0.013 0.000 1.365 179 I CB -0.396 37.594 38.000 -0.017 0.000 1.064 179 I HN 0.713 nan 8.210 nan 0.000 0.410 180 N N 2.777 121.476 118.700 -0.002 0.000 2.454 180 N HA -0.110 4.629 4.740 -0.000 0.000 0.260 180 N C -0.625 174.895 175.510 0.017 0.000 1.218 180 N CA 0.425 53.479 53.050 0.006 0.000 0.904 180 N CB 0.347 38.828 38.487 -0.011 0.000 1.065 180 N HN 0.134 nan 8.380 nan 0.000 0.462 181 N N 4.002 122.729 118.700 0.044 0.000 2.540 181 N HA 0.342 5.082 4.740 -0.000 0.000 0.275 181 N C -2.755 172.779 175.510 0.040 0.000 1.053 181 N CA -1.942 51.147 53.050 0.065 0.000 0.876 181 N CB 1.489 40.046 38.487 0.118 0.000 1.284 181 N HN 0.384 nan 8.380 nan 0.000 0.518 182 P HA 0.137 nan 4.420 nan 0.000 0.230 182 P C 0.776 178.015 177.300 -0.101 0.000 1.791 182 P CA -0.058 62.981 63.100 -0.103 0.000 1.020 182 P CB -0.592 31.068 31.700 -0.066 0.000 1.977 183 H N 0.795 119.866 119.070 0.001 0.000 2.321 183 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 183 H C 1.377 176.708 175.328 0.004 0.000 1.087 183 H CA 1.199 57.249 56.048 0.003 0.000 1.319 183 H CB -0.555 29.209 29.762 0.004 0.000 1.379 183 H HN 0.262 nan 8.280 nan 0.000 0.501 184 E N 0.670 120.765 120.200 -0.175 0.000 2.070 184 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 184 E C 2.338 178.921 176.600 -0.029 0.000 1.004 184 E CA 1.321 57.690 56.400 -0.052 0.000 0.805 184 E CB -0.019 29.602 29.700 -0.132 0.000 0.744 184 E HN 0.281 nan 8.360 nan 0.000 0.451 185 L N 1.170 122.358 121.223 -0.058 0.000 2.005 185 L HA -0.149 4.190 4.340 -0.000 0.000 0.207 185 L C 1.951 178.820 176.870 -0.001 0.000 1.072 185 L CA 1.923 56.746 54.840 -0.028 0.000 0.744 185 L CB -0.392 41.645 42.059 -0.037 0.000 0.895 185 L HN -0.044 nan 8.230 nan 0.000 0.433 186 K N -0.566 119.840 120.400 0.010 0.000 2.032 186 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 186 K C 2.194 178.813 176.600 0.032 0.000 1.048 186 K CA 2.105 58.407 56.287 0.026 0.000 0.927 186 K CB -0.386 32.138 32.500 0.039 0.000 0.712 186 K HN 0.359 nan 8.250 nan 0.000 0.441 187 I N 1.197 121.793 120.570 0.044 0.000 2.394 187 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 187 I C 2.288 178.423 176.117 0.030 0.000 1.136 187 I CA 1.165 62.491 61.300 0.043 0.000 1.425 187 I CB 0.073 38.109 38.000 0.059 0.000 1.079 187 I HN 0.090 nan 8.210 nan 0.000 0.425 188 K N 0.019 120.434 120.400 0.024 0.000 2.148 188 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 188 K C 1.894 178.503 176.600 0.015 0.000 1.050 188 K CA 1.466 57.763 56.287 0.016 0.000 0.942 188 K CB 0.100 32.606 32.500 0.009 0.000 0.724 188 K HN 0.217 nan 8.250 nan 0.000 0.446 189 V N 0.628 120.551 119.914 0.016 0.000 2.283 189 V HA -0.207 3.913 4.120 -0.000 0.000 0.243 189 V C 2.319 178.424 176.094 0.018 0.000 1.039 189 V CA 1.382 63.691 62.300 0.016 0.000 1.016 189 V CB -0.104 31.729 31.823 0.017 0.000 0.650 189 V HN 0.149 nan 8.190 nan 0.000 0.449 190 V N -0.122 119.804 119.914 0.021 0.000 2.282 190 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 190 V C 2.604 178.709 176.094 0.020 0.000 1.057 190 V CA 2.481 64.794 62.300 0.022 0.000 1.032 190 V CB -0.700 31.138 31.823 0.025 0.000 0.645 190 V HN 0.460 nan 8.190 nan 0.000 0.447 191 R N -0.649 119.862 120.500 0.019 0.000 2.115 191 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 191 R C 2.367 178.676 176.300 0.014 0.000 1.111 191 R CA 1.426 57.536 56.100 0.017 0.000 0.976 191 R CB -0.245 30.065 30.300 0.017 0.000 0.870 191 R HN 0.673 nan 8.270 nan 0.000 0.445 192 E N -0.400 119.808 120.200 0.014 0.000 2.110 192 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 192 E C 1.805 178.412 176.600 0.013 0.000 0.988 192 E CA 1.406 57.813 56.400 0.012 0.000 0.804 192 E CB -0.080 29.627 29.700 0.012 0.000 0.745 192 E HN 0.432 nan 8.360 nan 0.000 0.458 193 G N 0.601 109.410 108.800 0.015 0.000 2.453 193 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.215 193 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.215 193 G C 1.537 176.446 174.900 0.015 0.000 1.147 193 G CA 0.208 45.317 45.100 0.015 0.000 0.802 193 G HN 0.173 nan 8.290 nan 0.000 0.535 194 L N 0.127 121.358 121.223 0.014 0.000 2.083 194 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 194 L C 2.783 179.659 176.870 0.010 0.000 1.083 194 L CA 1.210 56.058 54.840 0.013 0.000 0.752 194 L CB -0.273 41.793 42.059 0.013 0.000 0.899 194 L HN 0.166 nan 8.230 nan 0.000 0.433 195 K N 0.686 121.092 120.400 0.010 0.000 2.002 195 K HA -0.237 4.082 4.320 -0.000 0.000 0.209 195 K C 2.240 178.845 176.600 0.009 0.000 1.048 195 K CA 1.602 57.894 56.287 0.008 0.000 0.930 195 K CB 0.034 32.539 32.500 0.008 0.000 0.714 195 K HN 0.087 nan 8.250 nan 0.000 0.438 196 K N -0.351 120.055 120.400 0.010 0.000 2.148 196 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 196 K C 1.710 178.317 176.600 0.011 0.000 1.050 196 K CA 1.082 57.375 56.287 0.010 0.000 0.942 196 K CB 0.009 32.516 32.500 0.011 0.000 0.724 196 K HN 0.202 nan 8.250 nan 0.000 0.446 197 A N -0.070 122.757 122.820 0.013 0.000 2.169 197 A HA 0.162 4.482 4.320 -0.000 0.000 0.212 197 A C 1.140 178.731 177.584 0.012 0.000 1.153 197 A CA 0.845 52.891 52.037 0.014 0.000 0.756 197 A CB -0.267 18.744 19.000 0.017 0.000 0.813 197 A HN 0.430 nan 8.150 nan 0.000 0.471 198 G N -0.414 108.392 108.800 0.010 0.000 2.212 198 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.255 198 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.255 198 G C -0.103 174.801 174.900 0.006 0.000 1.062 198 G CA 0.061 45.165 45.100 0.007 0.000 0.815 198 G HN 0.278 nan 8.290 nan 0.000 0.497 199 I N 0.948 121.521 120.570 0.006 0.000 2.575 199 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 199 I C 0.667 176.783 176.117 -0.002 0.000 1.085 199 I CA 0.061 61.363 61.300 0.003 0.000 1.403 199 I CB 0.832 38.835 38.000 0.005 0.000 1.409 199 I HN 0.684 nan 8.210 nan 0.000 0.557 200 N N 3.193 121.889 118.700 -0.007 0.000 3.439 200 N HA 0.189 4.929 4.740 -0.000 0.000 0.313 200 N C 0.092 175.590 175.510 -0.021 0.000 1.598 200 N CA -0.686 52.357 53.050 -0.012 0.000 0.830 200 N CB 0.645 39.126 38.487 -0.010 0.000 1.849 200 N HN 0.363 nan 8.380 nan 0.000 0.598 201 E N 0.017 120.202 120.200 -0.025 0.000 2.051 201 E HA -0.084 4.265 4.350 -0.000 0.000 0.192 201 E C 0.726 177.307 176.600 -0.032 0.000 0.991 201 E CA 1.233 57.612 56.400 -0.035 0.000 0.799 201 E CB -0.120 29.559 29.700 -0.035 0.000 0.748 201 E HN 0.464 nan 8.360 nan 0.000 0.449 202 K N 0.914 121.301 120.400 -0.022 0.000 2.442 202 K HA 0.025 4.344 4.320 -0.000 0.000 0.198 202 K C 0.591 177.181 176.600 -0.015 0.000 1.044 202 K CA 0.131 56.407 56.287 -0.017 0.000 0.948 202 K CB 0.038 32.532 32.500 -0.011 0.000 0.762 202 K HN -0.065 nan 8.250 nan 0.000 0.472 203 S N 1.888 117.578 115.700 -0.016 0.000 2.549 203 S HA 0.015 4.484 4.470 -0.000 0.000 0.286 203 S C 0.366 174.952 174.600 -0.025 0.000 1.314 203 S CA -0.491 57.702 58.200 -0.012 0.000 1.062 203 S CB 0.866 64.060 63.200 -0.010 0.000 0.865 203 S HN 0.369 nan 8.310 nan 0.000 0.498 204 S N 2.369 118.060 115.700 -0.014 0.000 2.592 204 S HA 0.165 4.635 4.470 -0.000 0.000 0.271 204 S C 1.313 175.851 174.600 -0.103 0.000 1.326 204 S CA -0.591 57.582 58.200 -0.044 0.000 1.024 204 S CB 1.081 64.297 63.200 0.027 0.000 0.921 204 S HN 0.575 nan 8.310 nan 0.000 0.527 205 V N 2.503 122.269 119.914 -0.246 0.000 2.380 205 V HA -0.131 3.989 4.120 -0.000 0.000 0.251 205 V C 1.666 177.556 176.094 -0.341 0.000 1.063 205 V CA 2.024 64.116 62.300 -0.346 0.000 1.055 205 V CB -1.152 30.347 31.823 -0.539 0.000 0.657 205 V HN 0.862 nan 8.190 nan 0.000 0.455 206 F N 0.658 120.587 119.950 -0.034 0.000 2.325 206 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 206 F C 2.277 178.073 175.800 -0.008 0.000 1.090 206 F CA 1.337 59.324 58.000 -0.022 0.000 1.392 206 F CB -0.733 38.254 39.000 -0.022 0.000 1.053 206 F HN 0.269 nan 8.300 nan 0.000 0.521 207 D N 0.190 120.660 120.400 0.117 0.000 2.103 207 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 207 D C 2.589 178.914 176.300 0.042 0.000 0.978 207 D CA 1.273 55.316 54.000 0.072 0.000 0.829 207 D CB -0.663 40.163 40.800 0.045 0.000 0.981 207 D HN 0.114 nan 8.370 nan 0.000 0.464 208 V N 1.746 121.667 119.914 0.012 0.000 2.255 208 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 208 V C 2.776 178.881 176.094 0.018 0.000 1.051 208 V CA 1.317 63.620 62.300 0.006 0.000 1.018 208 V CB -0.646 31.169 31.823 -0.014 0.000 0.641 208 V HN 0.163 nan 8.190 nan 0.000 0.445 209 L N 0.020 121.256 121.223 0.022 0.000 2.012 209 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 209 L C 2.291 179.194 176.870 0.057 0.000 1.073 209 L CA 2.253 57.120 54.840 0.045 0.000 0.748 209 L CB -0.838 41.268 42.059 0.079 0.000 0.891 209 L HN 0.457 nan 8.230 nan 0.000 0.431 210 N N -0.595 118.148 118.700 0.072 0.000 2.223 210 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 210 N C 1.822 177.356 175.510 0.040 0.000 1.016 210 N CA 0.831 53.918 53.050 0.060 0.000 0.863 210 N CB -0.076 38.453 38.487 0.069 0.000 0.983 210 N HN 0.358 nan 8.380 nan 0.000 0.429 211 A N 0.695 123.536 122.820 0.035 0.000 1.835 211 A HA -0.020 4.300 4.320 -0.000 0.000 0.213 211 A C 1.910 179.509 177.584 0.024 0.000 1.210 211 A CA 1.641 53.694 52.037 0.027 0.000 0.605 211 A CB -0.308 18.705 19.000 0.023 0.000 0.860 211 A HN 0.194 nan 8.150 nan 0.000 0.447 212 V N -3.524 116.404 119.914 0.023 0.000 3.252 212 V HA 0.540 4.660 4.120 -0.000 0.000 0.320 212 V C 0.884 176.989 176.094 0.020 0.000 1.459 212 V CA 0.105 62.417 62.300 0.021 0.000 1.095 212 V CB -0.480 31.355 31.823 0.020 0.000 0.997 212 V HN 0.511 nan 8.190 nan 0.000 0.469 213 G N 1.554 110.368 108.800 0.022 0.000 2.563 213 G HA2 0.516 4.476 3.960 -0.000 0.000 0.283 213 G HA3 0.516 4.476 3.960 -0.000 0.000 0.283 213 G C -0.888 174.022 174.900 0.017 0.000 1.309 213 G CA 0.283 45.395 45.100 0.021 0.000 1.022 213 G HN 0.753 nan 8.290 nan 0.000 0.501 214 D N -1.951 118.457 120.400 0.014 0.000 2.527 214 D HA 0.439 5.079 4.640 -0.000 0.000 0.233 214 D C -0.053 176.254 176.300 0.013 0.000 1.063 214 D CA -0.839 53.163 54.000 0.004 0.000 0.880 214 D CB 1.755 42.551 40.800 -0.006 0.000 1.457 214 D HN 0.309 nan 8.370 nan 0.000 0.475 219 V N 1.216 121.212 119.914 0.137 0.000 2.287 219 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 219 V C 2.483 178.640 176.094 0.104 0.000 1.053 219 V CA 2.222 64.585 62.300 0.104 0.000 1.027 219 V CB -0.587 31.271 31.823 0.057 0.000 0.646 219 V HN 0.010 nan 8.190 nan 0.000 0.447 220 V N 0.074 120.039 119.914 0.085 0.000 2.515 220 V HA -0.200 3.919 4.120 -0.000 0.000 0.250 220 V C 2.606 178.768 176.094 0.114 0.000 1.058 220 V CA 1.711 64.050 62.300 0.065 0.000 1.064 220 V CB -0.938 30.906 31.823 0.035 0.000 0.675 220 V HN 0.557 nan 8.190 nan 0.000 0.461 221 A N 0.597 123.516 122.820 0.166 0.000 1.873 221 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 221 A C 2.444 180.238 177.584 0.351 0.000 1.186 221 A CA 1.856 54.026 52.037 0.221 0.000 0.616 221 A CB -1.240 17.885 19.000 0.208 0.000 0.823 221 A HN 0.496 nan 8.150 nan 0.000 0.442 222 G N -0.101 108.943 108.800 0.407 0.000 2.446 222 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 222 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 222 G C 1.584 176.611 174.900 0.212 0.000 1.168 222 G CA 1.115 46.371 45.100 0.260 0.000 0.771 222 G HN 0.417 nan 8.290 nan 0.000 0.551 223 L N 0.595 121.903 121.223 0.141 0.000 2.042 223 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 223 L C 3.390 180.359 176.870 0.164 0.000 1.076 223 L CA 1.190 56.097 54.840 0.112 0.000 0.749 223 L CB -0.283 41.796 42.059 0.033 0.000 0.893 223 L HN 0.334 nan 8.230 nan 0.000 0.432 224 A N -0.343 122.568 122.820 0.152 0.000 1.929 224 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 224 A C 2.195 179.912 177.584 0.222 0.000 1.176 224 A CA 1.125 53.254 52.037 0.153 0.000 0.628 224 A CB -0.488 18.580 19.000 0.113 0.000 0.816 224 A HN 0.338 nan 8.150 nan 0.000 0.444 225 I N -0.345 120.385 120.570 0.267 0.000 2.252 225 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 225 I C 2.916 179.207 176.117 0.291 0.000 1.102 225 I CA 1.417 62.898 61.300 0.301 0.000 1.385 225 I CB -0.206 38.036 38.000 0.402 0.000 1.064 225 I HN 0.493 nan 8.210 nan 0.000 0.414 226 S N 1.208 117.055 115.700 0.245 0.000 2.359 226 S HA -0.261 4.209 4.470 -0.000 0.000 0.223 226 S C 2.094 176.703 174.600 0.015 0.000 1.039 226 S CA 1.666 59.844 58.200 -0.037 0.000 1.042 226 S CB -0.666 62.355 63.200 -0.298 0.000 0.915 226 S HN 0.378 nan 8.310 nan 0.000 0.439 227 F N 1.682 121.620 119.950 -0.021 0.000 2.234 227 F HA 0.092 4.618 4.527 -0.000 0.000 0.299 227 F C 2.707 178.526 175.800 0.031 0.000 1.087 227 F CA 0.820 58.817 58.000 -0.004 0.000 1.340 227 F CB -0.461 38.544 39.000 0.009 0.000 1.031 227 F HN 0.364 nan 8.300 nan 0.000 0.500 228 A N -0.132 122.828 122.820 0.232 0.000 1.898 228 A HA -0.174 4.145 4.320 -0.000 0.000 0.216 228 A C 2.006 179.660 177.584 0.116 0.000 1.181 228 A CA 1.522 53.662 52.037 0.172 0.000 0.620 228 A CB -0.671 18.431 19.000 0.170 0.000 0.819 228 A HN 0.388 nan 8.150 nan 0.000 0.442 229 E N -0.327 119.941 120.200 0.114 0.000 2.204 229 E HA -0.148 4.201 4.350 -0.000 0.000 0.195 229 E C 1.428 178.047 176.600 0.031 0.000 0.990 229 E CA 0.733 57.186 56.400 0.089 0.000 0.821 229 E CB -0.112 29.669 29.700 0.135 0.000 0.750 229 E HN 0.519 nan 8.360 nan 0.000 0.477 230 R N 0.781 121.269 120.500 -0.020 0.000 2.391 230 R HA 0.069 4.409 4.340 -0.000 0.000 0.249 230 R C 0.098 176.381 176.300 -0.029 0.000 0.957 230 R CA -0.088 55.974 56.100 -0.063 0.000 1.093 230 R CB -0.143 30.051 30.300 -0.177 0.000 1.156 230 R HN 0.034 nan 8.270 nan 0.000 0.526 231 N N 1.546 120.257 118.700 0.020 0.000 2.758 231 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 231 N C -1.423 174.116 175.510 0.049 0.000 1.076 231 N CA 0.986 54.058 53.050 0.037 0.000 0.696 231 N CB -0.663 37.836 38.487 0.019 0.000 0.979 231 N HN 0.272 nan 8.380 nan 0.000 0.550 232 K N 0.306 120.760 120.400 0.091 0.000 2.345 232 K HA 0.486 4.806 4.320 -0.000 0.000 0.255 232 K C -2.484 174.237 176.600 0.201 0.000 0.934 232 K CA -1.880 54.496 56.287 0.148 0.000 0.801 232 K CB 1.999 34.632 32.500 0.222 0.000 1.137 232 K HN -0.015 nan 8.250 nan 0.000 0.424 233 P HA 0.082 nan 4.420 nan 0.000 0.271 233 P C -0.803 176.616 177.300 0.198 0.000 1.218 233 P CA -0.373 62.824 63.100 0.162 0.000 0.780 233 P CB 0.864 32.535 31.700 -0.048 0.000 0.901 234 V N 4.331 124.397 119.914 0.253 0.000 2.588 234 V HA 0.385 4.505 4.120 -0.000 0.000 0.304 234 V C 0.321 176.535 176.094 0.199 0.000 1.042 234 V CA -0.569 61.818 62.300 0.144 0.000 0.877 234 V CB 1.881 33.765 31.823 0.101 0.000 0.996 234 V HN 0.385 nan 8.190 nan 0.000 0.425 235 I N 5.245 125.900 120.570 0.143 0.000 2.328 235 I HA 0.341 4.510 4.170 -0.000 0.000 0.287 235 I C -0.237 175.924 176.117 0.074 0.000 1.012 235 I CA -0.412 60.971 61.300 0.138 0.000 1.195 235 I CB 1.352 39.465 38.000 0.189 0.000 1.350 235 I HN 0.406 nan 8.210 nan 0.000 0.464 236 L N 6.823 128.071 121.223 0.042 0.000 2.536 236 L HA 0.232 4.572 4.340 -0.000 0.000 0.282 236 L C 0.818 177.722 176.870 0.058 0.000 1.147 236 L CA -0.185 54.674 54.840 0.033 0.000 0.936 236 L CB 0.264 42.328 42.059 0.009 0.000 1.279 236 L HN 0.666 nan 8.230 nan 0.000 0.461 237 A N 3.824 126.701 122.820 0.095 0.000 2.798 237 A HA 0.675 4.995 4.320 -0.000 0.000 0.316 237 A C 0.564 178.225 177.584 0.129 0.000 1.506 237 A CA 0.127 52.251 52.037 0.145 0.000 1.162 237 A CB -0.148 19.003 19.000 0.252 0.000 1.138 237 A HN 0.786 nan 8.150 nan 0.000 0.532 238 G N -0.222 108.634 108.800 0.093 0.000 2.451 238 G HA2 0.544 4.504 3.960 -0.000 0.000 0.292 238 G HA3 0.544 4.504 3.960 -0.000 0.000 0.292 238 G C 0.143 175.079 174.900 0.060 0.000 1.427 238 G CA 0.163 45.312 45.100 0.083 0.000 0.792 238 G HN 0.887 nan 8.290 nan 0.000 0.498 239 G N -0.976 107.860 108.800 0.059 0.000 3.197 239 G HA2 0.339 4.299 3.960 -0.000 0.000 0.167 239 G HA3 0.339 4.299 3.960 -0.000 0.000 0.167 239 G C 1.365 176.276 174.900 0.018 0.000 1.914 239 G CA 1.379 46.505 45.100 0.043 0.000 0.956 239 G HN 0.871 nan 8.290 nan 0.000 0.480 240 T N 0.723 115.286 114.554 0.015 0.000 2.962 240 T HA 0.051 4.401 4.350 -0.000 0.000 0.270 240 T C 1.449 176.143 174.700 -0.011 0.000 1.088 240 T CA 0.855 62.953 62.100 -0.003 0.000 1.127 240 T CB -0.257 68.613 68.868 0.004 0.000 0.883 240 T HN 0.419 nan 8.240 nan 0.000 0.493 244 A N 2.321 125.083 122.820 -0.097 0.000 1.883 244 A HA 0.121 4.440 4.320 -0.000 0.000 0.217 244 A C 2.205 179.740 177.584 -0.081 0.000 1.186 244 A CA 2.295 54.274 52.037 -0.096 0.000 0.624 244 A CB -1.269 17.700 19.000 -0.052 0.000 0.822 244 A HN 0.879 nan 8.150 nan 0.000 0.444 245 V N -0.431 119.453 119.914 -0.049 0.000 2.407 245 V HA -0.234 3.885 4.120 -0.000 0.000 0.248 245 V C 2.491 178.562 176.094 -0.037 0.000 1.055 245 V CA 1.917 64.201 62.300 -0.027 0.000 1.049 245 V CB -0.775 31.047 31.823 -0.002 0.000 0.662 245 V HN 0.567 nan 8.190 nan 0.000 0.455 246 L N 0.752 121.941 121.223 -0.057 0.000 2.083 246 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 246 L C 2.484 179.306 176.870 -0.081 0.000 1.083 246 L CA 2.257 57.060 54.840 -0.062 0.000 0.752 246 L CB -0.843 41.167 42.059 -0.083 0.000 0.899 246 L HN 0.245 nan 8.230 nan 0.000 0.433 247 A N -1.416 121.322 122.820 -0.137 0.000 1.940 247 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 247 A C 2.286 179.835 177.584 -0.057 0.000 1.176 247 A CA 2.049 54.002 52.037 -0.141 0.000 0.631 247 A CB -1.029 17.814 19.000 -0.263 0.000 0.814 247 A HN 0.294 nan 8.150 nan 0.000 0.446 248 V N 0.115 119.988 119.914 -0.069 0.000 2.379 248 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 248 V C 2.399 178.435 176.094 -0.096 0.000 1.044 248 V CA 1.827 64.072 62.300 -0.092 0.000 1.036 248 V CB -0.602 31.174 31.823 -0.079 0.000 0.664 248 V HN 0.580 nan 8.190 nan 0.000 0.453 249 I N -0.021 120.522 120.570 -0.045 0.000 2.194 249 I HA -0.323 3.846 4.170 -0.000 0.000 0.246 249 I C 2.565 178.665 176.117 -0.027 0.000 1.093 249 I CA 1.908 63.199 61.300 -0.016 0.000 1.355 249 I CB -0.421 37.594 38.000 0.026 0.000 1.046 249 I HN 0.286 nan 8.210 nan 0.000 0.413 250 K N 0.693 121.078 120.400 -0.024 0.000 2.097 250 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 250 K C 2.010 178.591 176.600 -0.032 0.000 1.049 250 K CA 1.219 57.501 56.287 -0.008 0.000 0.933 250 K CB 0.125 32.638 32.500 0.022 0.000 0.717 250 K HN 0.205 nan 8.250 nan 0.000 0.442 251 E N 0.603 120.762 120.200 -0.069 0.000 2.106 251 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 251 E C 2.038 178.542 176.600 -0.160 0.000 0.984 251 E CA 1.009 57.338 56.400 -0.117 0.000 0.806 251 E CB -0.041 29.555 29.700 -0.173 0.000 0.750 251 E HN 0.445 nan 8.360 nan 0.000 0.458 252 I N 0.461 120.913 120.570 -0.196 0.000 2.277 252 I HA -0.101 4.068 4.170 -0.000 0.000 0.243 252 I C 1.134 177.201 176.117 -0.084 0.000 1.094 252 I CA 0.652 61.827 61.300 -0.208 0.000 1.393 252 I CB 0.098 37.892 38.000 -0.343 0.000 1.078 252 I HN -0.081 nan 8.210 nan 0.000 0.417 253 N N 0.842 119.519 118.700 -0.038 0.000 2.725 253 N HA 0.060 4.800 4.740 -0.000 0.000 0.248 253 N C 0.631 176.152 175.510 0.018 0.000 1.402 253 N CA -0.091 52.966 53.050 0.012 0.000 0.766 253 N CB 0.884 39.407 38.487 0.060 0.000 1.223 253 N HN -0.010 nan 8.380 nan 0.000 0.515 254 K N 1.523 121.927 120.400 0.007 0.000 2.103 254 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 254 K C 1.062 177.677 176.600 0.025 0.000 1.048 254 K CA 1.679 57.974 56.287 0.013 0.000 0.930 254 K CB 0.216 32.720 32.500 0.008 0.000 0.716 254 K HN 0.204 nan 8.250 nan 0.000 0.444 255 K N -0.113 120.305 120.400 0.029 0.000 2.486 255 K HA 0.017 4.337 4.320 -0.000 0.000 0.194 255 K C 1.611 178.240 176.600 0.047 0.000 1.033 255 K CA 0.417 56.725 56.287 0.035 0.000 1.004 255 K CB 0.187 32.707 32.500 0.033 0.000 0.798 255 K HN 0.029 nan 8.250 nan 0.000 0.495 256 V N 0.965 120.913 119.914 0.057 0.000 2.548 256 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 256 V C 1.556 177.691 176.094 0.068 0.000 1.055 256 V CA 1.377 63.721 62.300 0.073 0.000 1.065 256 V CB -0.064 31.816 31.823 0.096 0.000 0.681 256 V HN 0.289 nan 8.190 nan 0.000 0.462 257 L N -0.293 120.961 121.223 0.052 0.000 2.376 257 L HA -0.066 4.274 4.340 -0.000 0.000 0.219 257 L C 2.069 178.965 176.870 0.042 0.000 1.133 257 L CA 0.948 55.814 54.840 0.043 0.000 0.816 257 L CB -0.608 41.467 42.059 0.027 0.000 0.933 257 L HN 0.304 nan 8.230 nan 0.000 0.449 258 D N -0.058 120.367 120.400 0.042 0.000 2.178 258 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 258 D C 0.834 177.164 176.300 0.050 0.000 0.974 258 D CA 0.938 54.962 54.000 0.040 0.000 0.841 258 D CB 0.019 40.840 40.800 0.036 0.000 0.953 258 D HN 0.069 nan 8.370 nan 0.000 0.478 259 K N 1.268 121.704 120.400 0.061 0.000 2.326 259 K HA 0.067 4.386 4.320 -0.000 0.000 0.275 259 K C 0.153 176.808 176.600 0.092 0.000 1.018 259 K CA -0.218 56.114 56.287 0.074 0.000 0.962 259 K CB 0.268 32.816 32.500 0.080 0.000 0.953 259 K HN -0.112 nan 8.250 nan 0.000 0.475 260 N N 2.983 121.749 118.700 0.110 0.000 3.298 260 N HA 0.105 4.845 4.740 -0.000 0.000 0.292 260 N C -0.029 175.638 175.510 0.261 0.000 1.271 260 N CA 0.083 53.223 53.050 0.151 0.000 1.184 260 N CB -0.312 38.262 38.487 0.146 0.000 1.452 260 N HN 0.463 nan 8.380 nan 0.000 0.534 261 L N 0.151 121.514 121.223 0.234 0.000 2.920 261 L HA 0.408 4.748 4.340 -0.000 0.000 0.257 261 L C -0.187 176.908 176.870 0.376 0.000 1.150 261 L CA 0.180 55.210 54.840 0.317 0.000 0.959 261 L CB 0.462 42.640 42.059 0.199 0.000 1.321 261 L HN 0.274 nan 8.230 nan 0.000 0.555 262 I N 0.565 121.248 120.570 0.189 0.000 2.410 262 I HA 0.530 4.700 4.170 -0.000 0.000 0.286 262 I C -0.268 175.757 176.117 -0.154 0.000 1.009 262 I CA -0.359 60.985 61.300 0.074 0.000 1.111 262 I CB 1.786 39.819 38.000 0.056 0.000 1.262 262 I HN -0.104 nan 8.210 nan 0.000 0.443 263 A N 7.083 129.727 122.820 -0.294 0.000 2.380 263 A HA 0.813 5.133 4.320 -0.000 0.000 0.315 263 A C -0.688 176.774 177.584 -0.204 0.000 1.101 263 A CA -0.594 51.149 52.037 -0.490 0.000 0.771 263 A CB 1.251 19.525 19.000 -1.209 0.000 1.287 263 A HN 0.672 nan 8.150 nan 0.000 0.436 264 I N 1.625 122.097 120.570 -0.164 0.000 2.371 264 I HA 0.429 4.598 4.170 -0.000 0.000 0.290 264 I C 0.834 176.919 176.117 -0.053 0.000 1.028 264 I CA 0.103 61.358 61.300 -0.075 0.000 1.345 264 I CB 1.554 39.517 38.000 -0.061 0.000 1.407 264 I HN 0.700 nan 8.210 nan 0.000 0.501 265 G N 3.818 112.622 108.800 0.007 0.000 2.487 265 G HA2 0.561 4.521 3.960 -0.000 0.000 0.314 265 G HA3 0.561 4.521 3.960 -0.000 0.000 0.314 265 G C -0.693 174.245 174.900 0.063 0.000 1.267 265 G CA -0.176 44.950 45.100 0.042 0.000 0.937 265 G HN 0.519 nan 8.290 nan 0.000 0.481 266 T N -0.191 114.395 114.554 0.054 0.000 2.654 266 T HA 0.768 5.118 4.350 -0.000 0.000 0.289 266 T C 0.261 175.012 174.700 0.086 0.000 1.062 266 T CA 0.075 62.220 62.100 0.076 0.000 1.041 266 T CB 1.338 70.238 68.868 0.052 0.000 1.417 266 T HN 0.846 nan 8.240 nan 0.000 0.510 267 T N -0.701 113.917 114.554 0.107 0.000 2.943 267 T HA 0.393 4.743 4.350 -0.000 0.000 0.284 267 T C 1.345 175.987 174.700 -0.095 0.000 1.015 267 T CA 0.018 62.168 62.100 0.083 0.000 1.042 267 T CB 1.274 70.249 68.868 0.178 0.000 1.055 267 T HN 0.796 nan 8.240 nan 0.000 0.500 268 E N 0.732 120.740 120.200 -0.320 0.000 2.171 268 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 268 E C 1.105 177.544 176.600 -0.269 0.000 0.997 268 E CA 1.405 57.578 56.400 -0.380 0.000 0.810 268 E CB -0.734 28.635 29.700 -0.551 0.000 0.738 268 E HN 0.677 nan 8.360 nan 0.000 0.467 269 F N 1.225 121.226 119.950 0.085 0.000 2.171 269 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 269 F C 2.375 178.208 175.800 0.054 0.000 1.090 269 F CA 0.628 58.677 58.000 0.081 0.000 1.293 269 F CB -0.878 38.198 39.000 0.128 0.000 1.013 269 F HN -0.094 nan 8.300 nan 0.000 0.486 270 V N -0.258 119.770 119.914 0.190 0.000 2.283 270 V HA -0.214 3.906 4.120 -0.000 0.000 0.243 270 V C 2.397 178.528 176.094 0.061 0.000 1.039 270 V CA 1.196 63.565 62.300 0.115 0.000 1.016 270 V CB -0.784 31.095 31.823 0.094 0.000 0.650 270 V HN 0.222 nan 8.190 nan 0.000 0.449 271 L N 1.099 122.338 121.223 0.026 0.000 1.997 271 L HA -0.216 4.123 4.340 -0.000 0.000 0.216 271 L C 1.849 178.724 176.870 0.008 0.000 1.074 271 L CA 2.122 56.962 54.840 -0.000 0.000 0.763 271 L CB -0.762 41.277 42.059 -0.033 0.000 0.890 271 L HN 0.382 nan 8.230 nan 0.000 0.434 272 N N 0.005 118.714 118.700 0.015 0.000 2.362 272 N HA -0.024 4.716 4.740 -0.000 0.000 0.204 272 N C -0.278 175.265 175.510 0.055 0.000 1.166 272 N CA 0.049 53.116 53.050 0.028 0.000 0.831 272 N CB -0.687 37.814 38.487 0.022 0.000 1.008 272 N HN 0.364 nan 8.380 nan 0.000 0.472 273 D N 1.425 121.861 120.400 0.060 0.000 2.434 273 D HA -0.009 4.631 4.640 -0.000 0.000 0.252 273 D C 1.021 177.342 176.300 0.036 0.000 1.185 273 D CA 0.277 54.313 54.000 0.059 0.000 0.886 273 D CB 0.864 41.696 40.800 0.054 0.000 1.148 273 D HN 0.075 nan 8.370 nan 0.000 0.483 274 K N 2.874 123.296 120.400 0.036 0.000 2.097 274 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 274 K C 1.129 177.736 176.600 0.012 0.000 1.049 274 K CA 0.912 57.213 56.287 0.023 0.000 0.933 274 K CB 0.176 32.691 32.500 0.024 0.000 0.717 274 K HN 0.394 nan 8.250 nan 0.000 0.442 275 K N 0.646 121.054 120.400 0.013 0.000 2.437 275 K HA 0.112 4.432 4.320 -0.000 0.000 0.198 275 K C 0.524 177.122 176.600 -0.004 0.000 1.024 275 K CA -0.062 56.224 56.287 -0.000 0.000 1.148 275 K CB 1.044 33.547 32.500 0.006 0.000 0.860 275 K HN 0.131 nan 8.250 nan 0.000 0.515 276 G N 0.535 109.337 108.800 0.004 0.000 2.682 276 G HA2 0.211 4.171 3.960 -0.000 0.000 0.290 276 G HA3 0.211 4.171 3.960 -0.000 0.000 0.290 276 G C -1.823 173.079 174.900 0.002 0.000 1.425 276 G CA -0.323 44.778 45.100 0.002 0.000 0.807 276 G HN -0.021 nan 8.290 nan 0.000 0.482 277 D N 0.242 120.641 120.400 -0.002 0.000 2.735 277 D HA 0.184 4.824 4.640 -0.000 0.000 0.291 277 D C 1.307 177.601 176.300 -0.009 0.000 1.205 277 D CA -0.612 53.385 54.000 -0.004 0.000 0.777 277 D CB 1.012 41.809 40.800 -0.005 0.000 1.234 277 D HN 0.184 nan 8.370 nan 0.000 0.520 278 L N 2.592 123.810 121.223 -0.009 0.000 1.970 278 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 278 L C 1.844 178.699 176.870 -0.026 0.000 1.071 278 L CA 2.074 56.903 54.840 -0.018 0.000 0.751 278 L CB -0.367 41.685 42.059 -0.012 0.000 0.889 278 L HN 0.136 nan 8.230 nan 0.000 0.432 279 K N -0.401 119.986 120.400 -0.021 0.000 2.107 279 K HA -0.205 4.115 4.320 -0.000 0.000 0.211 279 K C 1.980 178.569 176.600 -0.017 0.000 1.049 279 K CA 1.552 57.827 56.287 -0.021 0.000 0.927 279 K CB -1.019 31.472 32.500 -0.016 0.000 0.714 279 K HN 0.619 nan 8.250 nan 0.000 0.452 280 G N 1.174 109.967 108.800 -0.012 0.000 2.394 280 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 280 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 280 G C 1.542 176.441 174.900 -0.002 0.000 1.165 280 G CA 0.655 45.753 45.100 -0.003 0.000 0.784 280 G HN 0.147 nan 8.290 nan 0.000 0.535 281 I N 0.491 121.049 120.570 -0.021 0.000 2.179 281 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 281 I C 2.704 178.777 176.117 -0.074 0.000 1.088 281 I CA 0.557 61.828 61.300 -0.049 0.000 1.357 281 I CB -0.191 37.757 38.000 -0.086 0.000 1.051 281 I HN 0.008 nan 8.210 nan 0.000 0.409 282 V N 0.420 120.295 119.914 -0.066 0.000 2.626 282 V HA -0.227 3.893 4.120 -0.000 0.000 0.252 282 V C 2.274 178.349 176.094 -0.033 0.000 1.067 282 V CA 1.612 63.870 62.300 -0.070 0.000 1.081 282 V CB -0.649 31.136 31.823 -0.063 0.000 0.686 282 V HN 0.417 nan 8.190 nan 0.000 0.468 283 E N -0.102 120.091 120.200 -0.011 0.000 2.110 283 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 283 E C 2.328 178.952 176.600 0.039 0.000 0.988 283 E CA 1.256 57.662 56.400 0.009 0.000 0.804 283 E CB -0.112 29.595 29.700 0.011 0.000 0.745 283 E HN 0.684 nan 8.360 nan 0.000 0.458 284 Q N -0.030 119.811 119.800 0.070 0.000 2.224 284 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 284 Q C 2.079 178.229 176.000 0.250 0.000 0.970 284 Q CA 0.814 56.717 55.803 0.167 0.000 0.865 284 Q CB 0.088 29.000 28.738 0.289 0.000 0.922 284 Q HN 0.356 nan 8.270 nan 0.000 0.445 285 I N -0.522 120.121 120.570 0.121 0.000 2.277 285 I HA -0.010 4.160 4.170 -0.000 0.000 0.243 285 I C 1.152 177.313 176.117 0.073 0.000 1.094 285 I CA 0.910 62.263 61.300 0.088 0.000 1.393 285 I CB 0.178 38.102 38.000 -0.128 0.000 1.078 285 I HN 0.206 nan 8.210 nan 0.000 0.417 286 G N 0.121 108.939 108.800 0.031 0.000 2.320 286 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.297 286 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.297 286 G C -1.599 173.302 174.900 0.001 0.000 1.344 286 G CA -0.704 44.408 45.100 0.020 0.000 0.851 286 G HN 0.025 nan 8.290 nan 0.000 0.567 287 N N 0.335 119.036 118.700 0.002 0.000 2.482 287 N HA 0.428 5.168 4.740 -0.000 0.000 0.242 287 N C -0.731 174.768 175.510 -0.019 0.000 1.100 287 N CA 0.011 53.057 53.050 -0.006 0.000 0.946 287 N CB 0.847 39.336 38.487 0.003 0.000 1.227 287 N HN 0.439 nan 8.380 nan 0.000 0.508 288 V N 4.825 124.714 119.914 -0.041 0.000 2.735 288 V HA 0.486 4.606 4.120 -0.000 0.000 0.310 288 V C -2.204 173.825 176.094 -0.108 0.000 1.061 288 V CA -1.845 60.411 62.300 -0.073 0.000 0.913 288 V CB 2.257 34.035 31.823 -0.075 0.000 1.005 288 V HN 0.516 nan 8.190 nan 0.000 0.428 289 P HA 0.253 nan 4.420 nan 0.000 0.271 289 P C -1.073 176.107 177.300 -0.200 0.000 1.216 289 P CA 0.008 62.984 63.100 -0.206 0.000 0.771 289 P CB 0.662 32.135 31.700 -0.378 0.000 0.864 290 V N 5.187 125.026 119.914 -0.126 0.000 2.483 290 V HA 0.417 4.537 4.120 -0.000 0.000 0.297 290 V C -0.146 175.904 176.094 -0.073 0.000 1.027 290 V CA -0.430 61.812 62.300 -0.097 0.000 0.855 290 V CB 1.328 33.111 31.823 -0.068 0.000 0.995 290 V HN 0.339 nan 8.190 nan 0.000 0.424 291 L N 4.236 125.421 121.223 -0.063 0.000 2.410 291 L HA 0.957 5.297 4.340 -0.000 0.000 0.270 291 L C -0.127 176.724 176.870 -0.031 0.000 0.983 291 L CA -0.653 54.163 54.840 -0.039 0.000 0.822 291 L CB 2.111 44.161 42.059 -0.015 0.000 1.285 291 L HN 0.692 nan 8.230 nan 0.000 0.409 292 A N 1.491 124.281 122.820 -0.050 0.000 2.386 292 A HA 0.846 5.166 4.320 -0.000 0.000 0.311 292 A C -0.426 177.086 177.584 -0.120 0.000 1.068 292 A CA -0.558 51.441 52.037 -0.063 0.000 0.743 292 A CB 1.706 20.659 19.000 -0.079 0.000 1.258 292 A HN 0.657 nan 8.150 nan 0.000 0.429 293 S N 1.472 117.092 115.700 -0.134 0.000 2.554 293 S HA 0.538 5.008 4.470 -0.000 0.000 0.278 293 S C -0.446 173.834 174.600 -0.535 0.000 1.242 293 S CA -0.792 57.203 58.200 -0.341 0.000 1.051 293 S CB 1.055 64.013 63.200 -0.403 0.000 0.986 293 S HN 0.582 nan 8.310 nan 0.000 0.502 294 K N 1.105 121.090 120.400 -0.691 0.000 2.185 294 K HA 0.382 4.702 4.320 -0.000 0.000 0.269 294 K C -0.803 175.159 176.600 -1.063 0.000 0.987 294 K CA -0.355 55.465 56.287 -0.779 0.000 0.865 294 K CB 0.859 32.950 32.500 -0.680 0.000 1.090 294 K HN 0.652 nan 8.250 nan 0.000 0.450 295 F N 0.482 119.965 119.950 -0.778 0.000 2.717 295 F HA 0.100 4.627 4.527 -0.000 0.000 0.297 295 F C -0.215 175.330 175.800 -0.425 0.000 1.113 295 F CA -0.499 57.046 58.000 -0.759 0.000 1.319 295 F CB 0.019 38.116 39.000 -1.505 0.000 1.097 295 F HN 0.523 nan 8.300 nan 0.000 0.595 296 Y N -1.281 118.971 120.300 -0.081 0.000 3.168 296 Y HA -0.292 4.258 4.550 -0.000 0.000 0.207 296 Y C 0.902 176.930 175.900 0.214 0.000 1.280 296 Y CA -0.573 57.559 58.100 0.053 0.000 1.235 296 Y CB -2.978 35.494 38.460 0.020 0.000 1.370 296 Y HN 0.054 nan 8.280 nan 0.000 0.537 297 F N -0.202 119.897 119.950 0.249 0.000 2.502 297 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 297 F C 1.903 177.782 175.800 0.133 0.000 1.111 297 F CA 1.168 59.276 58.000 0.179 0.000 1.445 297 F CB -0.354 38.736 39.000 0.150 0.000 1.081 297 F HN 0.227 nan 8.300 nan 0.000 0.558 298 E N 0.349 120.747 120.200 0.330 0.000 2.130 298 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 298 E C 1.663 178.364 176.600 0.168 0.000 0.998 298 E CA 1.301 57.828 56.400 0.210 0.000 0.806 298 E CB -0.353 29.456 29.700 0.181 0.000 0.738 298 E HN 0.250 nan 8.360 nan 0.000 0.459 299 K N 0.192 120.709 120.400 0.196 0.000 2.458 299 K HA 0.265 4.585 4.320 -0.000 0.000 0.194 299 K C 0.027 176.699 176.600 0.120 0.000 1.024 299 K CA 0.007 56.378 56.287 0.140 0.000 1.108 299 K CB 0.498 33.078 32.500 0.135 0.000 0.846 299 K HN 0.057 nan 8.250 nan 0.000 0.518 300 A N 1.461 124.358 122.820 0.128 0.000 2.440 300 A HA 0.069 4.389 4.320 -0.000 0.000 0.251 300 A C 0.775 178.357 177.584 -0.004 0.000 1.089 300 A CA -0.123 51.952 52.037 0.064 0.000 0.779 300 A CB 0.450 19.447 19.000 -0.005 0.000 1.022 300 A HN 0.186 nan 8.150 nan 0.000 0.492 301 K N 1.781 122.170 120.400 -0.020 0.000 2.097 301 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 301 K C 0.080 176.625 176.600 -0.092 0.000 1.049 301 K CA 1.019 57.283 56.287 -0.038 0.000 0.933 301 K CB -0.233 32.253 32.500 -0.024 0.000 0.717 301 K HN 0.725 nan 8.250 nan 0.000 0.442 302 I N 2.521 122.988 120.570 -0.172 0.000 2.436 302 I HA -0.053 4.117 4.170 -0.000 0.000 0.289 302 I C 1.281 177.267 176.117 -0.219 0.000 1.083 302 I CA -0.089 61.049 61.300 -0.268 0.000 1.372 302 I CB 0.923 38.607 38.000 -0.527 0.000 1.408 302 I HN 0.160 nan 8.210 nan 0.000 0.516 303 E N 4.831 124.942 120.200 -0.149 0.000 2.204 303 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 303 E C 2.081 178.616 176.600 -0.107 0.000 0.990 303 E CA 1.068 57.408 56.400 -0.099 0.000 0.821 303 E CB 0.025 29.688 29.700 -0.061 0.000 0.750 303 E HN 0.943 nan 8.360 nan 0.000 0.477 304 G N 1.458 110.179 108.800 -0.132 0.000 2.462 304 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 304 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 304 G C 1.664 176.501 174.900 -0.104 0.000 1.121 304 G CA 0.322 45.365 45.100 -0.095 0.000 0.758 304 G HN 0.162 nan 8.290 nan 0.000 0.559 305 L N -0.164 120.910 121.223 -0.248 0.000 2.109 305 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 305 L C 2.828 179.588 176.870 -0.184 0.000 1.086 305 L CA 0.943 55.506 54.840 -0.462 0.000 0.760 305 L CB -0.250 41.230 42.059 -0.965 0.000 0.910 305 L HN 0.210 nan 8.230 nan 0.000 0.437 306 K N -0.042 120.307 120.400 -0.086 0.000 2.211 306 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 306 K C 1.616 178.223 176.600 0.012 0.000 1.050 306 K CA 0.874 57.174 56.287 0.021 0.000 0.945 306 K CB -0.298 32.212 32.500 0.017 0.000 0.732 306 K HN 0.282 nan 8.250 nan 0.000 0.451 307 N N 0.911 119.593 118.700 -0.030 0.000 2.272 307 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 307 N C 1.504 176.911 175.510 -0.171 0.000 1.014 307 N CA 1.189 54.186 53.050 -0.087 0.000 0.870 307 N CB -0.421 37.993 38.487 -0.122 0.000 0.975 307 N HN 0.334 nan 8.380 nan 0.000 0.433 308 Y N 0.380 120.481 120.300 -0.331 0.000 2.181 308 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 308 Y C 2.515 178.042 175.900 -0.622 0.000 1.146 308 Y CA 0.802 58.501 58.100 -0.670 0.000 1.164 308 Y CB -0.444 37.365 38.460 -1.085 0.000 0.982 308 Y HN 0.097 nan 8.280 nan 0.000 0.515 309 C N 0.074 119.321 119.300 -0.087 0.000 2.409 309 C HA -0.176 4.284 4.460 -0.000 0.000 0.284 309 C C 2.229 177.264 174.990 0.075 0.000 1.354 309 C CA 1.076 60.173 59.018 0.131 0.000 1.787 309 C CB -0.995 26.859 27.740 0.190 0.000 1.900 309 C HN 0.481 nan 8.230 nan 0.000 0.520 310 K N -0.085 120.312 120.400 -0.004 0.000 2.379 310 K HA 0.252 4.572 4.320 -0.000 0.000 0.194 310 K C 1.507 178.095 176.600 -0.019 0.000 1.031 310 K CA 0.795 57.080 56.287 -0.003 0.000 1.037 310 K CB 0.125 32.612 32.500 -0.022 0.000 0.824 310 K HN 0.474 nan 8.250 nan 0.000 0.516 311 G N 1.032 109.794 108.800 -0.062 0.000 2.163 311 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.213 311 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.213 311 G C 0.786 175.610 174.900 -0.126 0.000 0.991 311 G CA 0.421 45.485 45.100 -0.061 0.000 0.653 311 G HN 0.258 nan 8.290 nan 0.000 0.518 312 S N -0.972 114.611 115.700 -0.195 0.000 2.522 312 S HA 0.484 4.954 4.470 -0.000 0.000 0.227 312 S C 0.745 175.179 174.600 -0.277 0.000 0.986 312 S CA 1.340 59.422 58.200 -0.197 0.000 0.929 312 S CB 0.169 63.262 63.200 -0.179 0.000 0.769 312 S HN 1.833 nan 8.310 nan 0.000 0.529 313 V N -0.026 119.627 119.914 -0.436 0.000 2.966 313 V HA 0.502 4.622 4.120 -0.000 0.000 0.288 313 V C -0.977 174.791 176.094 -0.544 0.000 1.380 313 V CA -0.613 61.400 62.300 -0.479 0.000 0.966 313 V CB 1.858 33.263 31.823 -0.696 0.000 1.115 313 V HN 0.225 nan 8.190 nan 0.000 0.436 314 K N 3.315 123.603 120.400 -0.188 0.000 2.504 314 K HA 0.486 4.806 4.320 -0.000 0.000 0.203 314 K C 0.031 176.784 176.600 0.254 0.000 1.350 314 K CA 0.408 56.729 56.287 0.057 0.000 0.953 314 K CB 1.333 33.894 32.500 0.103 0.000 1.243 314 K HN 0.767 nan 8.250 nan 0.000 0.534 315 E N -1.020 119.280 120.200 0.166 0.000 2.417 315 E HA 0.493 4.843 4.350 -0.000 0.000 0.280 315 E C -1.611 175.069 176.600 0.133 0.000 1.112 315 E CA -0.430 56.081 56.400 0.186 0.000 0.863 315 E CB 1.574 31.372 29.700 0.164 0.000 1.346 315 E HN 0.091 nan 8.360 nan 0.000 0.443 316 G N -0.206 108.675 108.800 0.136 0.000 2.337 316 G HA2 0.403 4.363 3.960 -0.000 0.000 0.310 316 G HA3 0.403 4.363 3.960 -0.000 0.000 0.310 316 G C -0.248 174.735 174.900 0.139 0.000 1.534 316 G CA -0.118 45.053 45.100 0.117 0.000 0.982 316 G HN 1.522 nan 8.290 nan 0.000 0.672 317 V N -0.504 119.497 119.914 0.146 0.000 4.654 317 V HA -0.051 4.069 4.120 -0.000 0.000 0.261 317 V C 2.263 178.545 176.094 0.312 0.000 0.471 317 V CA 2.427 64.847 62.300 0.200 0.000 0.802 317 V CB -1.649 30.265 31.823 0.150 0.000 0.768 317 V HN 3.132 nan 8.190 nan 0.000 1.286 318 G N -1.258 107.719 108.800 0.296 0.000 2.168 318 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.257 318 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.257 318 G C 1.115 176.118 174.900 0.173 0.000 0.997 318 G CA 1.206 46.515 45.100 0.348 0.000 0.708 318 G HN 2.103 nan 8.290 nan 0.000 0.520 319 A N 0.183 123.086 122.820 0.138 0.000 1.841 319 A HA 0.237 4.557 4.320 -0.000 0.000 0.216 319 A C 2.982 180.673 177.584 0.178 0.000 1.199 319 A CA 2.470 54.574 52.037 0.111 0.000 0.621 319 A CB -1.296 17.772 19.000 0.113 0.000 0.835 319 A HN 1.707 nan 8.150 nan 0.000 0.445 320 G N -0.815 108.105 108.800 0.201 0.000 2.556 320 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.220 320 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.220 320 G C 1.541 176.543 174.900 0.170 0.000 1.156 320 G CA 1.651 46.886 45.100 0.224 0.000 0.766 320 G HN 0.849 nan 8.290 nan 0.000 0.583 321 G N 0.367 109.259 108.800 0.153 0.000 2.394 321 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.214 321 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.214 321 G C 1.788 176.780 174.900 0.154 0.000 1.176 321 G CA 0.643 45.833 45.100 0.150 0.000 0.786 321 G HN 0.442 nan 8.290 nan 0.000 0.533 322 I N 1.003 121.634 120.570 0.102 0.000 2.361 322 I HA -0.070 4.099 4.170 -0.000 0.000 0.251 322 I C 2.945 179.128 176.117 0.110 0.000 1.133 322 I CA 1.143 62.468 61.300 0.042 0.000 1.413 322 I CB 0.077 37.920 38.000 -0.261 0.000 1.073 322 I HN 0.223 nan 8.210 nan 0.000 0.424 323 A N -0.174 122.703 122.820 0.096 0.000 1.897 323 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 323 A C 2.273 179.848 177.584 -0.016 0.000 1.181 323 A CA 1.541 53.606 52.037 0.046 0.000 0.620 323 A CB -0.910 18.150 19.000 0.099 0.000 0.821 323 A HN 0.290 nan 8.150 nan 0.000 0.443 324 V N -0.971 118.958 119.914 0.024 0.000 2.252 324 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 324 V C 2.387 178.500 176.094 0.032 0.000 1.056 324 V CA 2.368 64.674 62.300 0.010 0.000 1.022 324 V CB -1.177 30.681 31.823 0.058 0.000 0.641 324 V HN 0.736 nan 8.190 nan 0.000 0.445 325 Y N 1.465 121.774 120.300 0.015 0.000 2.139 325 Y HA -0.312 4.238 4.550 -0.000 0.000 0.282 325 Y C 2.659 178.549 175.900 -0.016 0.000 1.179 325 Y CA 2.151 60.260 58.100 0.015 0.000 1.161 325 Y CB -0.394 38.084 38.460 0.029 0.000 0.970 325 Y HN 0.247 nan 8.280 nan 0.000 0.511 326 S N 0.416 116.049 115.700 -0.113 0.000 2.357 326 S HA -0.131 4.339 4.470 -0.000 0.000 0.221 326 S C 2.035 176.499 174.600 -0.228 0.000 1.031 326 S CA 1.500 59.585 58.200 -0.191 0.000 0.982 326 S CB -0.448 62.738 63.200 -0.022 0.000 0.853 326 S HN 0.499 nan 8.310 nan 0.000 0.458 327 I N 1.229 121.695 120.570 -0.173 0.000 2.179 327 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 327 I C 2.154 178.176 176.117 -0.158 0.000 1.088 327 I CA 0.908 62.114 61.300 -0.156 0.000 1.357 327 I CB -0.388 37.512 38.000 -0.167 0.000 1.051 327 I HN 0.125 nan 8.210 nan 0.000 0.409 328 V N 0.705 120.516 119.914 -0.172 0.000 2.490 328 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 328 V C 1.404 177.377 176.094 -0.202 0.000 1.061 328 V CA 1.556 63.763 62.300 -0.156 0.000 1.064 328 V CB -0.688 31.061 31.823 -0.124 0.000 0.670 328 V HN 0.459 nan 8.190 nan 0.000 0.461 329 N N 0.371 118.882 118.700 -0.315 0.000 2.389 329 N HA 0.038 4.778 4.740 -0.000 0.000 0.237 329 N C -0.220 175.175 175.510 -0.192 0.000 1.148 329 N CA 0.299 53.169 53.050 -0.299 0.000 0.854 329 N CB 0.276 38.446 38.487 -0.529 0.000 1.115 329 N HN 0.436 nan 8.380 nan 0.000 0.492 330 D N -0.336 119.975 120.400 -0.148 0.000 3.059 330 D HA -0.165 4.474 4.640 -0.000 0.000 0.208 330 D C -0.065 176.183 176.300 -0.086 0.000 1.079 330 D CA 0.326 54.266 54.000 -0.100 0.000 0.986 330 D CB -1.257 39.495 40.800 -0.079 0.000 1.090 330 D HN 0.239 nan 8.370 nan 0.000 0.428 331 L N 2.308 123.471 121.223 -0.099 0.000 2.410 331 L HA 0.143 4.483 4.340 -0.000 0.000 0.273 331 L C 0.712 177.540 176.870 -0.069 0.000 1.144 331 L CA 0.058 54.853 54.840 -0.074 0.000 0.863 331 L CB 0.482 42.495 42.059 -0.076 0.000 1.140 331 L HN -0.036 nan 8.230 nan 0.000 0.463 332 E N 6.122 126.293 120.200 -0.049 0.000 2.324 332 E HA 0.095 4.445 4.350 -0.000 0.000 0.271 332 E C -2.025 174.556 176.600 -0.033 0.000 1.028 332 E CA -1.561 54.812 56.400 -0.046 0.000 0.890 332 E CB 0.184 29.860 29.700 -0.039 0.000 1.004 332 E HN 0.512 nan 8.360 nan 0.000 0.431 333 P HA -0.241 nan 4.420 nan 0.000 0.216 333 P C 1.492 178.826 177.300 0.055 0.000 1.150 333 P CA 1.757 64.843 63.100 -0.024 0.000 0.843 333 P CB -0.061 31.673 31.700 0.057 0.000 0.787 334 T N -3.258 111.331 114.554 0.058 0.000 2.881 334 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 334 T C 1.912 176.678 174.700 0.111 0.000 1.068 334 T CA 1.815 63.972 62.100 0.095 0.000 1.131 334 T CB -1.260 67.626 68.868 0.031 0.000 0.871 334 T HN 0.151 nan 8.240 nan 0.000 0.479 335 K N 1.289 121.736 120.400 0.077 0.000 2.280 335 K HA 0.154 4.474 4.320 -0.000 0.000 0.202 335 K C 2.138 178.832 176.600 0.156 0.000 1.047 335 K CA 1.376 57.723 56.287 0.099 0.000 0.942 335 K CB -1.031 31.503 32.500 0.057 0.000 0.739 335 K HN 0.687 nan 8.250 nan 0.000 0.457 336 I N -0.478 120.188 120.570 0.161 0.000 2.235 336 I HA -0.153 4.017 4.170 -0.000 0.000 0.241 336 I C 2.876 179.192 176.117 0.332 0.000 1.085 336 I CA 1.139 62.569 61.300 0.218 0.000 1.378 336 I CB -0.192 37.956 38.000 0.246 0.000 1.076 336 I HN 0.370 nan 8.210 nan 0.000 0.415 337 R N 1.397 122.120 120.500 0.371 0.000 2.096 337 R HA -0.239 4.101 4.340 -0.000 0.000 0.240 337 R C 2.112 178.545 176.300 0.223 0.000 1.139 337 R CA 2.074 58.397 56.100 0.371 0.000 0.952 337 R CB -0.155 30.387 30.300 0.403 0.000 0.854 337 R HN 0.399 nan 8.270 nan 0.000 0.436 338 E N -0.533 119.788 120.200 0.202 0.000 2.072 338 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 338 E C 1.780 178.485 176.600 0.175 0.000 0.985 338 E CA 1.308 57.798 56.400 0.150 0.000 0.801 338 E CB -0.270 29.507 29.700 0.128 0.000 0.750 338 E HN 0.330 nan 8.360 nan 0.000 0.452 339 F N 1.589 121.589 119.950 0.084 0.000 2.091 339 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 339 F C 1.991 177.855 175.800 0.107 0.000 1.103 339 F CA 1.561 59.613 58.000 0.086 0.000 1.228 339 F CB -0.054 38.999 39.000 0.088 0.000 0.984 339 F HN -0.069 nan 8.300 nan 0.000 0.477 340 I N -0.152 120.609 120.570 0.318 0.000 2.286 340 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 340 I C 2.224 178.394 176.117 0.088 0.000 1.104 340 I CA 1.376 62.813 61.300 0.229 0.000 1.397 340 I CB -0.590 37.521 38.000 0.186 0.000 1.072 340 I HN 0.188 nan 8.210 nan 0.000 0.417 341 E N 1.043 121.254 120.200 0.019 0.000 2.058 341 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 341 E C 1.879 178.568 176.600 0.150 0.000 0.997 341 E CA 1.313 57.706 56.400 -0.012 0.000 0.801 341 E CB -0.109 29.587 29.700 -0.005 0.000 0.746 341 E HN 0.453 nan 8.360 nan 0.000 0.450 342 N N 0.625 119.371 118.700 0.077 0.000 2.244 342 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 342 N C 1.527 177.080 175.510 0.072 0.000 1.016 342 N CA 0.899 53.966 53.050 0.030 0.000 0.866 342 N CB -0.036 38.383 38.487 -0.115 0.000 0.980 342 N HN -0.047 nan 8.380 nan 0.000 0.430 343 K N 0.138 120.551 120.400 0.022 0.000 2.418 343 K HA 0.194 4.514 4.320 -0.000 0.000 0.195 343 K C 0.999 177.762 176.600 0.273 0.000 1.035 343 K CA -0.057 56.233 56.287 0.003 0.000 1.003 343 K CB -0.401 31.950 32.500 -0.248 0.000 0.793 343 K HN 0.070 nan 8.250 nan 0.000 0.494 344 F N -0.235 119.818 119.950 0.172 0.000 2.664 344 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 344 F C 0.553 176.284 175.800 -0.115 0.000 1.164 344 F CA 0.672 58.666 58.000 -0.010 0.000 1.472 344 F CB 0.080 38.994 39.000 -0.144 0.000 1.108 344 F HN 0.170 nan 8.300 nan 0.000 0.596 345 Y N -0.569 119.729 120.300 -0.002 0.000 2.436 345 Y HA 0.145 4.695 4.550 -0.000 0.000 0.288 345 Y C 1.647 177.503 175.900 -0.074 0.000 1.112 345 Y CA 0.228 58.310 58.100 -0.030 0.000 1.220 345 Y CB -0.517 37.935 38.460 -0.014 0.000 1.073 345 Y HN -0.033 nan 8.280 nan 0.000 0.552 346 E N 0.000 120.242 120.200 0.071 0.000 2.725 346 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 346 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 346 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 346 E HN 0.000 nan 8.360 nan 0.000 0.440