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 3iss_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKFRVQGPT KLQGEVTISG AKNAALPILF AALLAEEPVE IQNVPKLKDV DATA SEQUENCE DTSMKLLSQL GAKVERDGSV HIDARDVNVF CAPYDLVKTM RASIWALGPL DATA SEQUENCE VARFGQGQVS LPGGCTIGAR PVDLHISGLE QLGATIKLEE GYVKASVDGR DATA SEQUENCE LKGAHIVMDK VSVGATVTIM CAATLAEGTT IIENAAREPE IVDTANFLIT DATA SEQUENCE LGAKISGQGT DRIVIEGVER LGGGVYRVLP DRIETGTFLV AAAISRGKII DATA SEQUENCE CRNAQPDTLD AVLAKLRDAG ADIEVGEDWI SLDMHGKRPK AVNVRTAPHP DATA SEQUENCE AFPTDMQAQF TLLNLVAEGT GFITETVFEN RFMHVPELSR MGAHAEIESN DATA SEQUENCE TVICHGVEKL SGAQVMATDL RASASLVLAG CIAEGTTVVD RIYHIDRGYE DATA SEQUENCE RIEDKLRALG ANIERVKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 D N 2.727 123.111 120.400 -0.026 0.000 2.400 2 D HA 0.433 5.075 4.640 0.003 0.000 0.238 2 D C 0.081 176.309 176.300 -0.120 0.000 1.157 2 D CA 0.638 54.592 54.000 -0.077 0.000 0.889 2 D CB 1.168 41.899 40.800 -0.115 0.000 1.199 2 D HN 0.318 nan 8.370 nan 0.000 0.436 3 K N 0.258 120.573 120.400 -0.142 0.000 2.480 3 K HA 0.485 4.807 4.320 0.003 0.000 0.258 3 K C -1.083 175.429 176.600 -0.148 0.000 0.990 3 K CA -0.833 55.371 56.287 -0.139 0.000 0.857 3 K CB 1.567 34.052 32.500 -0.024 0.000 1.384 3 K HN 0.135 nan 8.250 nan 0.000 0.446 4 F N 1.528 121.485 119.950 0.012 0.000 2.427 4 F HA 0.398 4.927 4.527 0.003 0.000 0.346 4 F C 0.365 176.168 175.800 0.004 0.000 1.120 4 F CA -0.838 57.165 58.000 0.005 0.000 1.033 4 F CB 1.405 40.402 39.000 -0.004 0.000 1.126 4 F HN 0.262 nan 8.300 nan 0.000 0.462 5 R N 3.332 123.964 120.500 0.219 0.000 2.294 5 R HA 0.739 5.081 4.340 0.003 0.000 0.319 5 R C -1.886 174.457 176.300 0.072 0.000 0.984 5 R CA -0.327 55.841 56.100 0.113 0.000 0.861 5 R CB 1.033 31.379 30.300 0.078 0.000 1.104 5 R HN 0.511 nan 8.270 nan 0.000 0.451 6 V N 4.394 124.334 119.914 0.043 0.000 2.604 6 V HA 0.349 4.471 4.120 0.003 0.000 0.305 6 V C -0.637 175.457 176.094 0.000 0.000 1.043 6 V CA -0.918 61.383 62.300 0.002 0.000 0.888 6 V CB 1.953 33.767 31.823 -0.016 0.000 0.995 6 V HN 0.741 nan 8.190 nan 0.000 0.429 7 Q N 2.430 122.224 119.800 -0.010 0.000 2.331 7 Q HA 0.711 5.053 4.340 0.003 0.000 0.267 7 Q C -0.011 175.981 176.000 -0.013 0.000 1.006 7 Q CA -0.219 55.580 55.803 -0.007 0.000 0.818 7 Q CB 2.660 31.395 28.738 -0.005 0.000 1.276 7 Q HN 1.006 nan 8.270 nan 0.000 0.450 8 G N 2.410 111.203 108.800 -0.011 0.000 2.866 8 G HA2 0.707 4.668 3.960 0.003 0.000 0.289 8 G HA3 0.707 4.668 3.960 0.003 0.000 0.289 8 G C -2.887 172.007 174.900 -0.010 0.000 1.396 8 G CA -1.117 43.975 45.100 -0.013 0.000 0.848 8 G HN 0.284 nan 8.290 nan 0.000 0.515 9 P HA 0.432 nan 4.420 nan 0.000 0.276 9 P C -0.771 176.521 177.300 -0.014 0.000 1.244 9 P CA 0.006 63.098 63.100 -0.013 0.000 0.801 9 P CB 1.887 33.581 31.700 -0.011 0.000 1.006 10 T N -0.067 114.476 114.554 -0.017 0.000 3.041 10 T HA 0.298 4.650 4.350 0.003 0.000 0.321 10 T C -1.208 173.481 174.700 -0.018 0.000 1.184 10 T CA -0.742 61.347 62.100 -0.018 0.000 1.050 10 T CB 0.924 69.778 68.868 -0.022 0.000 1.159 10 T HN 0.405 nan 8.240 nan 0.000 0.469 11 K N 5.314 125.705 120.400 -0.016 0.000 2.253 11 K HA 0.556 4.878 4.320 0.003 0.000 0.277 11 K C -0.590 176.001 176.600 -0.016 0.000 1.053 11 K CA -0.605 55.673 56.287 -0.015 0.000 0.892 11 K CB 0.311 32.803 32.500 -0.013 0.000 1.102 11 K HN 0.509 nan 8.250 nan 0.000 0.469 12 L N 6.236 127.451 121.223 -0.014 0.000 2.315 12 L HA 0.237 4.578 4.340 0.003 0.000 0.283 12 L C -0.079 176.785 176.870 -0.010 0.000 1.089 12 L CA -0.151 54.684 54.840 -0.008 0.000 0.833 12 L CB 0.482 42.545 42.059 0.007 0.000 1.170 12 L HN 0.757 nan 8.230 nan 0.000 0.442 13 Q N 2.686 122.475 119.800 -0.018 0.000 2.482 13 Q HA 0.863 5.204 4.340 0.003 0.000 0.286 13 Q C -0.333 175.647 176.000 -0.034 0.000 1.007 13 Q CA -0.616 55.172 55.803 -0.024 0.000 0.801 13 Q CB 2.834 31.557 28.738 -0.025 0.000 1.455 13 Q HN 0.637 nan 8.270 nan 0.000 0.398 14 G N 0.877 109.653 108.800 -0.040 0.000 2.225 14 G HA2 0.062 4.023 3.960 0.003 0.000 0.203 14 G HA3 0.062 4.023 3.960 0.003 0.000 0.203 14 G C -1.544 173.318 174.900 -0.062 0.000 1.335 14 G CA -0.053 45.015 45.100 -0.052 0.000 1.183 14 G HN 1.072 nan 8.290 nan 0.000 0.488 15 E N -1.891 118.261 120.200 -0.080 0.000 2.410 15 E HA 0.784 5.136 4.350 0.003 0.000 0.269 15 E C -1.474 175.039 176.600 -0.145 0.000 0.937 15 E CA -1.055 55.289 56.400 -0.093 0.000 0.793 15 E CB 2.745 32.398 29.700 -0.079 0.000 1.314 15 E HN 1.482 nan 8.360 nan 0.000 0.447 16 V N 0.376 120.190 119.914 -0.167 0.000 2.932 16 V HA 0.434 4.556 4.120 0.003 0.000 0.307 16 V C -1.382 174.614 176.094 -0.163 0.000 1.147 16 V CA -0.323 61.822 62.300 -0.259 0.000 0.951 16 V CB 2.497 33.979 31.823 -0.567 0.000 1.031 16 V HN 0.882 nan 8.190 nan 0.000 0.426 17 T N 7.442 121.913 114.554 -0.138 0.000 2.744 17 T HA 0.517 4.868 4.350 0.003 0.000 0.291 17 T C -0.158 174.518 174.700 -0.041 0.000 0.957 17 T CA -0.217 61.845 62.100 -0.063 0.000 1.002 17 T CB 0.509 69.353 68.868 -0.040 0.000 0.919 17 T HN 0.456 nan 8.240 nan 0.000 0.468 18 I N 3.347 123.921 120.570 0.007 0.000 2.496 18 I HA 0.175 4.347 4.170 0.003 0.000 0.285 18 I C 1.176 177.323 176.117 0.051 0.000 1.080 18 I CA -0.095 61.239 61.300 0.057 0.000 1.404 18 I CB 0.368 38.414 38.000 0.077 0.000 1.403 18 I HN 0.563 nan 8.210 nan 0.000 0.539 19 S N 4.103 119.847 115.700 0.074 0.000 2.634 19 S HA 0.440 4.912 4.470 0.003 0.000 0.261 19 S C 0.723 175.345 174.600 0.037 0.000 1.271 19 S CA -0.529 57.702 58.200 0.053 0.000 0.985 19 S CB 0.923 64.165 63.200 0.069 0.000 0.968 19 S HN 0.853 nan 8.310 nan 0.000 0.568 20 G N 0.101 108.912 108.800 0.019 0.000 2.554 20 G HA2 0.431 4.393 3.960 0.003 0.000 0.238 20 G HA3 0.431 4.393 3.960 0.003 0.000 0.238 20 G C -0.032 174.870 174.900 0.004 0.000 1.259 20 G CA -0.357 44.747 45.100 0.006 0.000 0.843 20 G HN 0.917 nan 8.290 nan 0.000 0.582 21 A N 1.656 124.475 122.820 -0.001 0.000 2.505 21 A HA 0.199 4.520 4.320 0.003 0.000 0.271 21 A C 1.704 179.281 177.584 -0.011 0.000 1.112 21 A CA 0.326 52.358 52.037 -0.008 0.000 0.781 21 A CB 0.108 19.103 19.000 -0.009 0.000 1.059 21 A HN 0.917 nan 8.150 nan 0.000 0.508 22 K N 2.509 122.896 120.400 -0.022 0.000 2.089 22 K HA -0.220 4.101 4.320 0.003 0.000 0.210 22 K C 0.564 177.180 176.600 0.027 0.000 1.048 22 K CA 2.127 58.407 56.287 -0.012 0.000 0.926 22 K CB -0.082 32.388 32.500 -0.051 0.000 0.714 22 K HN 0.719 nan 8.250 nan 0.000 0.448 23 N N -0.255 118.464 118.700 0.032 0.000 2.383 23 N HA 0.047 4.789 4.740 0.003 0.000 0.192 23 N C 0.624 176.170 175.510 0.061 0.000 1.141 23 N CA 0.644 53.750 53.050 0.093 0.000 0.851 23 N CB 0.753 39.297 38.487 0.095 0.000 0.976 23 N HN 0.334 nan 8.380 nan 0.000 0.465 24 A N 0.082 122.908 122.820 0.010 0.000 1.963 24 A HA 0.403 4.725 4.320 0.003 0.000 0.207 24 A C 2.189 179.731 177.584 -0.070 0.000 1.243 24 A CA 0.801 52.818 52.037 -0.033 0.000 0.728 24 A CB -0.544 18.448 19.000 -0.014 0.000 0.895 24 A HN 0.174 nan 8.150 nan 0.000 0.467 25 A N 0.194 122.987 122.820 -0.045 0.000 1.884 25 A HA -0.149 4.173 4.320 0.003 0.000 0.219 25 A C 2.046 179.586 177.584 -0.074 0.000 1.197 25 A CA 1.984 53.977 52.037 -0.075 0.000 0.637 25 A CB -0.751 18.223 19.000 -0.043 0.000 0.827 25 A HN 0.403 nan 8.150 nan 0.000 0.450 26 L N -0.044 121.202 121.223 0.038 0.000 1.989 26 L HA -0.095 4.247 4.340 0.003 0.000 0.211 26 L C -0.437 176.549 176.870 0.193 0.000 1.071 26 L CA 2.605 57.560 54.840 0.191 0.000 0.749 26 L CB -1.301 41.005 42.059 0.412 0.000 0.890 26 L HN 0.245 nan 8.230 nan 0.000 0.431 27 P HA -0.114 nan 4.420 nan 0.000 0.218 27 P C 2.058 179.184 177.300 -0.289 0.000 1.149 27 P CA 1.423 64.194 63.100 -0.547 0.000 0.817 27 P CB 0.066 31.248 31.700 -0.862 0.000 0.785 28 I N -1.434 118.951 120.570 -0.308 0.000 2.252 28 I HA -0.208 3.964 4.170 0.003 0.000 0.245 28 I C 2.020 177.868 176.117 -0.449 0.000 1.102 28 I CA 1.039 62.028 61.300 -0.517 0.000 1.385 28 I CB -0.647 36.918 38.000 -0.725 0.000 1.064 28 I HN -0.140 nan 8.210 nan 0.000 0.414 29 L N -0.184 120.843 121.223 -0.326 0.000 2.081 29 L HA -0.229 4.113 4.340 0.003 0.000 0.212 29 L C 2.111 178.813 176.870 -0.279 0.000 1.080 29 L CA 2.109 56.758 54.840 -0.318 0.000 0.754 29 L CB -0.813 41.014 42.059 -0.387 0.000 0.893 29 L HN 0.120 nan 8.230 nan 0.000 0.433 30 F N -1.416 118.501 119.950 -0.055 0.000 2.416 30 F HA 0.055 4.583 4.527 0.003 0.000 0.296 30 F C 2.324 178.136 175.800 0.021 0.000 1.099 30 F CA 0.692 58.704 58.000 0.019 0.000 1.427 30 F CB -0.788 38.257 39.000 0.076 0.000 1.079 30 F HN 0.011 nan 8.300 nan 0.000 0.536 31 A N 0.021 122.919 122.820 0.129 0.000 2.015 31 A HA 0.042 4.364 4.320 0.003 0.000 0.219 31 A C 2.366 180.097 177.584 0.244 0.000 1.163 31 A CA 1.258 53.393 52.037 0.163 0.000 0.646 31 A CB -1.058 18.049 19.000 0.179 0.000 0.806 31 A HN 0.252 nan 8.150 nan 0.000 0.448 32 A N -0.052 122.897 122.820 0.216 0.000 2.076 32 A HA -0.047 4.275 4.320 0.003 0.000 0.220 32 A C 1.957 179.643 177.584 0.169 0.000 1.160 32 A CA 1.264 53.438 52.037 0.229 0.000 0.653 32 A CB -0.598 18.482 19.000 0.133 0.000 0.801 32 A HN 0.498 nan 8.150 nan 0.000 0.455 33 L N -0.809 120.519 121.223 0.175 0.000 2.349 33 L HA -0.168 4.174 4.340 0.003 0.000 0.220 33 L C 2.124 179.118 176.870 0.207 0.000 1.130 33 L CA 0.685 55.654 54.840 0.216 0.000 0.791 33 L CB -0.396 41.824 42.059 0.269 0.000 0.918 33 L HN 0.424 nan 8.230 nan 0.000 0.444 34 L N -0.603 120.705 121.223 0.142 0.000 2.270 34 L HA 0.077 4.419 4.340 0.003 0.000 0.210 34 L C 1.454 178.339 176.870 0.024 0.000 1.104 34 L CA -0.255 54.623 54.840 0.062 0.000 0.804 34 L CB -0.376 41.705 42.059 0.036 0.000 0.937 34 L HN 0.128 nan 8.230 nan 0.000 0.450 35 A N 0.358 123.210 122.820 0.054 0.000 2.440 35 A HA 0.112 4.433 4.320 0.003 0.000 0.251 35 A C 0.844 178.450 177.584 0.036 0.000 1.089 35 A CA -0.102 51.949 52.037 0.025 0.000 0.779 35 A CB 0.228 19.256 19.000 0.046 0.000 1.022 35 A HN 0.330 nan 8.150 nan 0.000 0.492 36 E N 0.784 120.990 120.200 0.009 0.000 2.489 36 E HA 0.056 4.408 4.350 0.003 0.000 0.204 36 E C -0.276 176.339 176.600 0.025 0.000 1.006 36 E CA 0.236 56.646 56.400 0.017 0.000 0.936 36 E CB 0.495 30.190 29.700 -0.008 0.000 1.002 36 E HN 0.826 nan 8.360 nan 0.000 0.488 37 E N 1.136 121.349 120.200 0.022 0.000 2.299 37 E HA 0.336 4.688 4.350 0.003 0.000 0.265 37 E C -2.662 173.966 176.600 0.047 0.000 0.911 37 E CA -2.460 53.957 56.400 0.028 0.000 0.789 37 E CB 1.573 31.283 29.700 0.015 0.000 1.246 37 E HN -0.155 nan 8.360 nan 0.000 0.427 38 P HA 0.002 nan 4.420 nan 0.000 0.268 38 P C -1.035 176.323 177.300 0.097 0.000 1.208 38 P CA -0.021 63.126 63.100 0.079 0.000 0.777 38 P CB 0.535 32.279 31.700 0.074 0.000 0.875 39 V N 1.301 121.292 119.914 0.129 0.000 2.925 39 V HA 0.382 4.504 4.120 0.003 0.000 0.311 39 V C -1.050 175.127 176.094 0.140 0.000 1.104 39 V CA -0.662 61.729 62.300 0.151 0.000 0.954 39 V CB 2.031 33.978 31.823 0.205 0.000 1.022 39 V HN 0.549 nan 8.190 nan 0.000 0.427 40 E N 4.751 125.017 120.200 0.110 0.000 2.191 40 E HA 0.524 4.876 4.350 0.003 0.000 0.263 40 E C -1.719 174.868 176.600 -0.022 0.000 0.881 40 E CA -0.701 55.667 56.400 -0.055 0.000 0.757 40 E CB 1.671 31.325 29.700 -0.077 0.000 1.147 40 E HN 0.594 nan 8.360 nan 0.000 0.414 41 I N 4.224 124.734 120.570 -0.099 0.000 2.312 41 I HA 0.152 4.323 4.170 0.003 0.000 0.290 41 I C 0.187 176.249 176.117 -0.091 0.000 1.008 41 I CA -0.177 61.087 61.300 -0.059 0.000 1.226 41 I CB 1.498 39.422 38.000 -0.127 0.000 1.371 41 I HN 0.451 nan 8.210 nan 0.000 0.468 42 Q N 3.992 123.762 119.800 -0.050 0.000 2.205 42 Q HA 0.355 4.697 4.340 0.003 0.000 0.249 42 Q C 0.374 176.344 176.000 -0.051 0.000 0.948 42 Q CA -0.696 55.070 55.803 -0.061 0.000 0.895 42 Q CB 0.752 29.457 28.738 -0.054 0.000 1.249 42 Q HN 0.559 nan 8.270 nan 0.000 0.458 43 N N -0.332 118.342 118.700 -0.043 0.000 2.754 43 N HA -0.160 4.582 4.740 0.003 0.000 0.248 43 N C -1.684 173.811 175.510 -0.026 0.000 1.093 43 N CA 0.273 53.305 53.050 -0.030 0.000 0.699 43 N CB -1.012 37.455 38.487 -0.034 0.000 1.016 43 N HN 0.322 nan 8.380 nan 0.000 0.552 44 V N 1.917 121.812 119.914 -0.033 0.000 2.461 44 V HA 0.373 4.495 4.120 0.003 0.000 0.275 44 V C -1.422 174.665 176.094 -0.013 0.000 1.047 44 V CA -1.008 61.273 62.300 -0.031 0.000 0.955 44 V CB 1.213 33.007 31.823 -0.050 0.000 0.988 44 V HN 0.205 nan 8.190 nan 0.000 0.471 45 P HA 0.134 nan 4.420 nan 0.000 0.271 45 P C -0.732 176.577 177.300 0.016 0.000 1.218 45 P CA -0.383 62.726 63.100 0.014 0.000 0.780 45 P CB 0.657 32.367 31.700 0.017 0.000 0.901 46 K N 3.314 123.731 120.400 0.029 0.000 2.183 46 K HA 0.350 4.672 4.320 0.003 0.000 0.272 46 K C -0.099 176.528 176.600 0.045 0.000 1.113 46 K CA -0.089 56.217 56.287 0.032 0.000 0.949 46 K CB -0.117 32.404 32.500 0.036 0.000 1.365 46 K HN 0.456 nan 8.250 nan 0.000 0.420 47 L N 1.622 122.866 121.223 0.035 0.000 2.371 47 L HA 0.301 4.643 4.340 0.003 0.000 0.262 47 L C 1.158 178.050 176.870 0.037 0.000 1.006 47 L CA -0.907 53.958 54.840 0.042 0.000 0.818 47 L CB 1.799 43.874 42.059 0.028 0.000 1.354 47 L HN 0.281 nan 8.230 nan 0.000 0.415 48 K N 0.588 121.015 120.400 0.046 0.000 2.147 48 K HA -0.141 4.181 4.320 0.003 0.000 0.205 48 K C 1.169 177.792 176.600 0.038 0.000 1.049 48 K CA 1.463 57.774 56.287 0.041 0.000 0.936 48 K CB 0.090 32.621 32.500 0.051 0.000 0.722 48 K HN 0.531 nan 8.250 nan 0.000 0.446 49 D N -0.533 119.893 120.400 0.043 0.000 2.178 49 D HA -0.124 4.518 4.640 0.003 0.000 0.201 49 D C 1.683 178.012 176.300 0.050 0.000 0.980 49 D CA 0.890 54.922 54.000 0.053 0.000 0.842 49 D CB 0.016 40.850 40.800 0.056 0.000 0.948 49 D HN -0.001 nan 8.370 nan 0.000 0.472 50 V N 1.167 121.097 119.914 0.026 0.000 2.358 50 V HA -0.202 3.920 4.120 0.003 0.000 0.246 50 V C 1.777 177.863 176.094 -0.013 0.000 1.047 50 V CA 1.598 63.896 62.300 -0.003 0.000 1.035 50 V CB -0.366 31.450 31.823 -0.012 0.000 0.658 50 V HN 0.092 nan 8.190 nan 0.000 0.452 51 D N 0.135 120.536 120.400 0.002 0.000 2.106 51 D HA -0.168 4.474 4.640 0.003 0.000 0.191 51 D C 2.271 178.572 176.300 0.001 0.000 0.997 51 D CA 2.064 56.064 54.000 -0.000 0.000 0.834 51 D CB -0.658 40.147 40.800 0.008 0.000 0.956 51 D HN 0.375 nan 8.370 nan 0.000 0.448 52 T N 0.328 114.893 114.554 0.019 0.000 2.759 52 T HA -0.111 4.241 4.350 0.003 0.000 0.269 52 T C 2.178 176.905 174.700 0.044 0.000 1.042 52 T CA 1.454 63.575 62.100 0.035 0.000 1.140 52 T CB -0.245 68.654 68.868 0.052 0.000 0.864 52 T HN 0.047 nan 8.240 nan 0.000 0.455 53 S N 1.162 116.876 115.700 0.023 0.000 2.356 53 S HA -0.005 4.467 4.470 0.003 0.000 0.223 53 S C 2.134 176.649 174.600 -0.143 0.000 1.032 53 S CA 1.118 59.271 58.200 -0.078 0.000 1.005 53 S CB -0.356 62.714 63.200 -0.216 0.000 0.867 53 S HN 0.428 nan 8.310 nan 0.000 0.449 54 M N 1.132 120.672 119.600 -0.100 0.000 2.086 54 M HA -0.168 4.314 4.480 0.003 0.000 0.261 54 M C 2.259 178.533 176.300 -0.044 0.000 1.067 54 M CA 1.595 56.847 55.300 -0.081 0.000 1.116 54 M CB -0.492 32.077 32.600 -0.052 0.000 1.348 54 M HN 0.185 nan 8.290 nan 0.000 0.407 55 K N 0.985 121.374 120.400 -0.019 0.000 2.074 55 K HA -0.228 4.094 4.320 0.003 0.000 0.209 55 K C 1.742 178.347 176.600 0.008 0.000 1.048 55 K CA 1.570 57.856 56.287 -0.002 0.000 0.926 55 K CB -0.478 32.026 32.500 0.007 0.000 0.713 55 K HN 0.187 nan 8.250 nan 0.000 0.444 56 L N 0.389 121.628 121.223 0.028 0.000 2.027 56 L HA -0.032 4.310 4.340 0.003 0.000 0.206 56 L C 1.911 178.807 176.870 0.044 0.000 1.074 56 L CA 1.464 56.346 54.840 0.069 0.000 0.745 56 L CB -0.765 41.398 42.059 0.174 0.000 0.898 56 L HN 0.238 nan 8.230 nan 0.000 0.433 57 L N -0.338 120.880 121.223 -0.008 0.000 1.990 57 L HA -0.258 4.084 4.340 0.003 0.000 0.213 57 L C 2.912 179.773 176.870 -0.015 0.000 1.072 57 L CA 2.220 57.046 54.840 -0.023 0.000 0.755 57 L CB -1.469 40.539 42.059 -0.085 0.000 0.889 57 L HN 0.533 nan 8.230 nan 0.000 0.432 58 S N -1.281 114.406 115.700 -0.021 0.000 2.359 58 S HA -0.323 4.149 4.470 0.003 0.000 0.224 58 S C 2.081 176.665 174.600 -0.027 0.000 1.035 58 S CA 1.815 60.003 58.200 -0.020 0.000 1.018 58 S CB -0.295 62.895 63.200 -0.016 0.000 0.876 58 S HN 0.549 nan 8.310 nan 0.000 0.448 59 Q N -0.152 119.636 119.800 -0.020 0.000 2.181 59 Q HA -0.012 4.329 4.340 0.003 0.000 0.205 59 Q C 1.980 177.944 176.000 -0.060 0.000 0.980 59 Q CA 1.423 57.209 55.803 -0.028 0.000 0.862 59 Q CB -0.179 28.556 28.738 -0.004 0.000 0.905 59 Q HN 0.617 nan 8.270 nan 0.000 0.429 60 L N -1.789 119.399 121.223 -0.058 0.000 2.478 60 L HA 0.094 4.435 4.340 0.003 0.000 0.223 60 L C 1.250 178.018 176.870 -0.171 0.000 1.140 60 L CA 0.670 55.438 54.840 -0.120 0.000 0.842 60 L CB 0.201 42.224 42.059 -0.060 0.000 0.953 60 L HN 0.518 nan 8.230 nan 0.000 0.452 61 G N -0.696 108.041 108.800 -0.105 0.000 2.183 61 G HA2 -0.137 3.824 3.960 0.003 0.000 0.168 61 G HA3 -0.137 3.824 3.960 0.003 0.000 0.168 61 G C 0.249 175.123 174.900 -0.043 0.000 1.008 61 G CA -0.199 44.844 45.100 -0.095 0.000 0.677 61 G HN 0.399 nan 8.290 nan 0.000 0.498 62 A N -0.122 122.685 122.820 -0.023 0.000 2.322 62 A HA 0.758 5.080 4.320 0.003 0.000 0.269 62 A C 0.278 177.865 177.584 0.004 0.000 1.094 62 A CA 0.078 52.119 52.037 0.007 0.000 0.807 62 A CB 0.543 19.555 19.000 0.019 0.000 1.047 62 A HN 0.274 nan 8.150 nan 0.000 0.487 63 K N 0.682 121.093 120.400 0.017 0.000 2.253 63 K HA 0.518 4.840 4.320 0.003 0.000 0.277 63 K C -1.152 175.463 176.600 0.025 0.000 1.053 63 K CA 0.101 56.398 56.287 0.016 0.000 0.892 63 K CB 1.239 33.750 32.500 0.019 0.000 1.102 63 K HN 0.400 nan 8.250 nan 0.000 0.469 64 V N 3.320 123.244 119.914 0.017 0.000 2.656 64 V HA 0.526 4.648 4.120 0.003 0.000 0.307 64 V C -0.682 175.430 176.094 0.030 0.000 1.051 64 V CA -0.927 61.387 62.300 0.023 0.000 0.893 64 V CB 1.694 33.514 31.823 -0.004 0.000 0.999 64 V HN 0.859 nan 8.190 nan 0.000 0.426 65 E N 3.968 124.203 120.200 0.060 0.000 2.392 65 E HA 0.820 5.172 4.350 0.003 0.000 0.279 65 E C -1.100 175.555 176.600 0.091 0.000 0.964 65 E CA -1.299 55.139 56.400 0.062 0.000 0.777 65 E CB 2.904 32.636 29.700 0.054 0.000 1.249 65 E HN 0.764 nan 8.360 nan 0.000 0.449 66 R N 0.791 121.330 120.500 0.064 0.000 2.906 66 R HA 0.431 4.773 4.340 0.003 0.000 0.258 66 R C -0.615 175.717 176.300 0.054 0.000 1.156 66 R CA -0.579 55.556 56.100 0.058 0.000 0.996 66 R CB 0.224 30.532 30.300 0.013 0.000 1.259 66 R HN 0.336 nan 8.270 nan 0.000 0.462 67 D N -0.499 119.926 120.400 0.043 0.000 2.327 67 D HA -0.092 4.550 4.640 0.003 0.000 0.205 67 D C 1.180 177.495 176.300 0.025 0.000 1.036 67 D CA 3.189 57.209 54.000 0.033 0.000 0.897 67 D CB -0.250 40.565 40.800 0.024 0.000 1.117 67 D HN 0.745 nan 8.370 nan 0.000 0.471 68 G N -2.805 106.004 108.800 0.015 0.000 3.293 68 G HA2 0.300 4.262 3.960 0.003 0.000 0.157 68 G HA3 0.300 4.262 3.960 0.003 0.000 0.157 68 G C -0.293 174.596 174.900 -0.018 0.000 1.298 68 G CA 0.315 45.418 45.100 0.005 0.000 0.831 68 G HN 0.331 nan 8.290 nan 0.000 0.902 69 S N -1.022 114.656 115.700 -0.037 0.000 2.611 69 S HA 0.629 5.101 4.470 0.003 0.000 0.268 69 S C -1.441 173.080 174.600 -0.132 0.000 1.156 69 S CA -0.614 57.524 58.200 -0.104 0.000 0.817 69 S CB 2.284 65.388 63.200 -0.160 0.000 1.122 69 S HN 0.448 nan 8.310 nan 0.000 0.466 70 V N 2.537 122.339 119.914 -0.187 0.000 2.384 70 V HA 0.437 4.559 4.120 0.003 0.000 0.287 70 V C -0.781 175.181 176.094 -0.220 0.000 1.020 70 V CA -0.524 61.690 62.300 -0.144 0.000 0.850 70 V CB 1.100 32.862 31.823 -0.102 0.000 0.987 70 V HN 0.824 nan 8.190 nan 0.000 0.436 71 H N 5.392 124.461 119.070 -0.001 0.000 2.517 71 H HA 0.590 5.148 4.556 0.003 0.000 0.317 71 H C -0.691 174.640 175.328 0.006 0.000 1.080 71 H CA -0.201 55.853 56.048 0.011 0.000 1.301 71 H CB 1.986 31.756 29.762 0.012 0.000 1.425 71 H HN 0.485 nan 8.280 nan 0.000 0.471 72 I N 2.771 123.412 120.570 0.118 0.000 2.466 72 I HA 0.062 4.234 4.170 0.003 0.000 0.289 72 I C -0.298 175.873 176.117 0.090 0.000 1.026 72 I CA -0.582 60.764 61.300 0.076 0.000 1.078 72 I CB 2.113 40.137 38.000 0.040 0.000 1.249 72 I HN 0.432 nan 8.210 nan 0.000 0.429 73 D N 5.500 125.942 120.400 0.071 0.000 2.453 73 D HA 0.497 5.138 4.640 0.003 0.000 0.238 73 D C 0.016 176.356 176.300 0.067 0.000 1.088 73 D CA -0.340 53.701 54.000 0.067 0.000 0.854 73 D CB 1.957 42.788 40.800 0.052 0.000 1.076 73 D HN 0.620 nan 8.370 nan 0.000 0.533 74 A N 4.321 127.192 122.820 0.086 0.000 2.500 74 A HA 0.168 4.490 4.320 0.003 0.000 0.267 74 A C 1.765 179.434 177.584 0.141 0.000 1.290 74 A CA -0.222 51.882 52.037 0.112 0.000 0.928 74 A CB 0.013 19.095 19.000 0.136 0.000 1.066 74 A HN 0.522 nan 8.150 nan 0.000 0.516 75 R N 0.208 120.772 120.500 0.107 0.000 2.075 75 R HA -0.075 4.267 4.340 0.003 0.000 0.232 75 R C 0.073 176.455 176.300 0.136 0.000 1.126 75 R CA 1.411 57.579 56.100 0.113 0.000 0.963 75 R CB -0.040 30.305 30.300 0.074 0.000 0.858 75 R HN 0.285 nan 8.270 nan 0.000 0.435 76 D N 0.380 120.836 120.400 0.093 0.000 2.370 76 D HA 0.067 4.709 4.640 0.003 0.000 0.230 76 D C -0.475 175.840 176.300 0.025 0.000 1.143 76 D CA 0.072 54.111 54.000 0.065 0.000 0.834 76 D CB 0.278 41.095 40.800 0.029 0.000 0.944 76 D HN -0.116 nan 8.370 nan 0.000 0.504 77 V N 2.856 122.804 119.914 0.057 0.000 2.540 77 V HA -0.018 4.104 4.120 0.003 0.000 0.297 77 V C 1.246 177.156 176.094 -0.306 0.000 1.024 77 V CA 0.502 62.737 62.300 -0.108 0.000 1.105 77 V CB 0.551 32.350 31.823 -0.040 0.000 0.938 77 V HN 0.352 nan 8.190 nan 0.000 0.482 78 N N 3.364 121.764 118.700 -0.501 0.000 2.036 78 N HA 0.062 4.803 4.740 0.003 0.000 0.228 78 N C -0.491 174.387 175.510 -1.053 0.000 1.368 78 N CA -0.006 52.690 53.050 -0.589 0.000 0.846 78 N CB 0.857 39.207 38.487 -0.228 0.000 1.145 78 N HN 0.422 nan 8.380 nan 0.000 0.502 79 V N 0.799 120.066 119.914 -1.077 0.000 2.715 79 V HA 0.635 4.757 4.120 0.003 0.000 0.310 79 V C -1.174 174.289 176.094 -1.052 0.000 1.054 79 V CA -0.753 60.959 62.300 -0.981 0.000 0.928 79 V CB 1.422 32.998 31.823 -0.412 0.000 1.007 79 V HN 0.035 nan 8.190 nan 0.000 0.437 80 F N 4.245 124.125 119.950 -0.117 0.000 2.814 80 F HA 0.475 5.004 4.527 0.003 0.000 0.326 80 F C 0.190 175.974 175.800 -0.027 0.000 1.159 80 F CA -0.386 57.560 58.000 -0.091 0.000 1.234 80 F CB 0.607 39.549 39.000 -0.097 0.000 1.016 80 F HN 0.476 nan 8.300 nan 0.000 0.510 81 C N 1.787 121.120 119.300 0.055 0.000 2.441 81 C HA 0.868 5.330 4.460 0.003 0.000 0.318 81 C C 0.040 175.081 174.990 0.086 0.000 1.222 81 C CA -0.446 58.608 59.018 0.060 0.000 1.474 81 C CB -0.049 27.671 27.740 -0.033 0.000 2.125 81 C HN 0.452 nan 8.230 nan 0.000 0.479 82 A N 8.694 131.603 122.820 0.148 0.000 2.366 82 A HA 0.666 4.988 4.320 0.003 0.000 0.322 82 A C -2.407 175.322 177.584 0.243 0.000 1.397 82 A CA -1.092 51.039 52.037 0.157 0.000 0.984 82 A CB 0.061 19.140 19.000 0.132 0.000 1.149 82 A HN 0.802 nan 8.150 nan 0.000 0.540 83 P HA -0.013 nan 4.420 nan 0.000 0.274 83 P C 0.458 177.919 177.300 0.267 0.000 1.231 83 P CA -0.095 63.209 63.100 0.340 0.000 0.790 83 P CB 0.667 32.486 31.700 0.198 0.000 0.951 84 Y N 2.544 122.942 120.300 0.163 0.000 2.096 84 Y HA -0.351 4.200 4.550 0.001 0.000 0.278 84 Y C 1.885 177.787 175.900 0.003 0.000 1.192 84 Y CA 2.434 60.522 58.100 -0.021 0.000 1.143 84 Y CB -0.785 37.643 38.460 -0.053 0.000 0.963 84 Y HN 0.300 nan 8.280 nan 0.000 0.505 85 D N -0.132 120.349 120.400 0.135 0.000 2.190 85 D HA -0.180 4.462 4.640 0.003 0.000 0.200 85 D C 2.054 178.317 176.300 -0.061 0.000 0.992 85 D CA 1.497 55.516 54.000 0.032 0.000 0.854 85 D CB -0.235 40.622 40.800 0.095 0.000 0.936 85 D HN 0.394 nan 8.370 nan 0.000 0.462 86 L N -0.455 120.749 121.223 -0.032 0.000 2.130 86 L HA -0.059 4.283 4.340 0.003 0.000 0.200 86 L C 2.467 179.290 176.870 -0.078 0.000 1.075 86 L CA 0.447 55.270 54.840 -0.028 0.000 0.768 86 L CB -0.304 41.773 42.059 0.030 0.000 0.933 86 L HN -0.137 nan 8.230 nan 0.000 0.451 87 V N 0.904 120.756 119.914 -0.103 0.000 2.317 87 V HA -0.381 3.741 4.120 0.003 0.000 0.251 87 V C 2.517 178.478 176.094 -0.221 0.000 1.065 87 V CA 2.334 64.545 62.300 -0.148 0.000 1.049 87 V CB -1.092 30.634 31.823 -0.162 0.000 0.651 87 V HN 0.628 nan 8.190 nan 0.000 0.450 88 K N 1.339 121.523 120.400 -0.360 0.000 2.211 88 K HA -0.217 4.105 4.320 0.003 0.000 0.204 88 K C 1.844 178.325 176.600 -0.199 0.000 1.047 88 K CA 2.010 58.069 56.287 -0.380 0.000 0.935 88 K CB -0.643 31.476 32.500 -0.635 0.000 0.728 88 K HN 0.628 nan 8.250 nan 0.000 0.452 89 T N -2.236 112.232 114.554 -0.142 0.000 3.065 89 T HA 0.129 4.481 4.350 0.003 0.000 0.252 89 T C 0.734 175.408 174.700 -0.044 0.000 1.099 89 T CA -0.138 61.919 62.100 -0.072 0.000 1.063 89 T CB 0.026 68.863 68.868 -0.052 0.000 0.948 89 T HN 0.287 nan 8.240 nan 0.000 0.506 90 M N 2.058 121.620 119.600 -0.064 0.000 2.356 90 M HA 0.317 4.799 4.480 0.003 0.000 0.215 90 M C 0.482 176.722 176.300 -0.100 0.000 0.978 90 M CA -0.628 54.642 55.300 -0.050 0.000 0.972 90 M CB 1.285 33.891 32.600 0.009 0.000 2.529 90 M HN 0.155 nan 8.290 nan 0.000 0.447 91 R N 1.776 122.189 120.500 -0.145 0.000 2.328 91 R HA 0.063 4.405 4.340 0.003 0.000 0.207 91 R C 1.001 177.119 176.300 -0.303 0.000 1.056 91 R CA 1.326 57.301 56.100 -0.209 0.000 1.016 91 R CB -0.367 29.809 30.300 -0.206 0.000 0.872 91 R HN 0.630 nan 8.270 nan 0.000 0.471 92 A N 1.151 123.796 122.820 -0.290 0.000 2.172 92 A HA -0.022 4.300 4.320 0.003 0.000 0.216 92 A C 2.011 179.330 177.584 -0.441 0.000 1.154 92 A CA 1.037 52.796 52.037 -0.463 0.000 0.701 92 A CB -0.286 18.557 19.000 -0.261 0.000 0.789 92 A HN 0.399 nan 8.150 nan 0.000 0.465 93 S N -0.151 115.390 115.700 -0.265 0.000 2.420 93 S HA -0.206 4.266 4.470 0.003 0.000 0.237 93 S C 1.697 176.083 174.600 -0.358 0.000 1.023 93 S CA 1.378 59.424 58.200 -0.257 0.000 0.991 93 S CB -0.467 62.699 63.200 -0.057 0.000 0.792 93 S HN 0.610 nan 8.310 nan 0.000 0.488 94 I N 0.896 121.259 120.570 -0.346 0.000 2.381 94 I HA -0.182 3.990 4.170 0.003 0.000 0.255 94 I C 1.530 177.522 176.117 -0.208 0.000 1.140 94 I CA 1.037 62.159 61.300 -0.298 0.000 1.404 94 I CB -0.362 37.378 38.000 -0.434 0.000 1.075 94 I HN 0.404 nan 8.210 nan 0.000 0.433 95 W N 0.530 121.553 121.300 -0.462 0.000 2.611 95 W HA 0.015 4.678 4.660 0.005 0.000 0.251 95 W C 2.425 178.758 176.519 -0.310 0.000 1.265 95 W CA 0.915 58.019 57.345 -0.402 0.000 1.295 95 W CB -1.098 28.036 29.460 -0.545 0.000 1.129 95 W HN 0.311 nan 8.180 nan 0.000 0.630 96 A N -0.212 122.532 122.820 -0.127 0.000 1.930 96 A HA -0.147 4.174 4.320 0.003 0.000 0.217 96 A C 1.965 179.648 177.584 0.165 0.000 1.175 96 A CA 1.226 53.342 52.037 0.131 0.000 0.627 96 A CB -0.803 18.308 19.000 0.185 0.000 0.815 96 A HN 0.136 nan 8.150 nan 0.000 0.443 97 L N 0.357 121.651 121.223 0.119 0.000 1.978 97 L HA -0.164 4.178 4.340 0.003 0.000 0.218 97 L C 2.440 179.400 176.870 0.150 0.000 1.075 97 L CA 2.557 57.475 54.840 0.131 0.000 0.767 97 L CB -1.271 40.848 42.059 0.101 0.000 0.890 97 L HN 0.339 nan 8.230 nan 0.000 0.434 98 G N -0.772 108.124 108.800 0.161 0.000 2.586 98 G HA2 -0.269 3.692 3.960 0.003 0.000 0.218 98 G HA3 -0.269 3.692 3.960 0.003 0.000 0.218 98 G C -0.592 174.389 174.900 0.136 0.000 1.216 98 G CA 1.114 46.300 45.100 0.143 0.000 0.786 98 G HN 0.411 nan 8.290 nan 0.000 0.583 99 P HA -0.054 nan 4.420 nan 0.000 0.215 99 P C 2.173 179.602 177.300 0.215 0.000 1.153 99 P CA 0.760 63.959 63.100 0.165 0.000 0.853 99 P CB -0.157 31.665 31.700 0.203 0.000 0.788 100 L N -1.117 120.267 121.223 0.269 0.000 2.012 100 L HA -0.171 4.171 4.340 0.003 0.000 0.210 100 L C 2.323 179.352 176.870 0.265 0.000 1.073 100 L CA 1.607 56.663 54.840 0.361 0.000 0.748 100 L CB -1.149 41.094 42.059 0.306 0.000 0.891 100 L HN -0.102 nan 8.230 nan 0.000 0.431 101 V N -0.221 119.786 119.914 0.155 0.000 2.453 101 V HA -0.205 3.917 4.120 0.003 0.000 0.247 101 V C 2.712 178.838 176.094 0.054 0.000 1.048 101 V CA 1.529 63.880 62.300 0.086 0.000 1.049 101 V CB -0.837 31.028 31.823 0.070 0.000 0.672 101 V HN 0.454 nan 8.190 nan 0.000 0.457 102 A N 0.209 123.063 122.820 0.057 0.000 1.902 102 A HA -0.243 4.079 4.320 0.003 0.000 0.217 102 A C 2.435 179.993 177.584 -0.043 0.000 1.181 102 A CA 2.213 54.257 52.037 0.012 0.000 0.623 102 A CB -0.441 18.570 19.000 0.019 0.000 0.818 102 A HN 0.488 nan 8.150 nan 0.000 0.443 103 R N -2.381 118.077 120.500 -0.070 0.000 2.090 103 R HA 0.117 4.459 4.340 0.003 0.000 0.219 103 R C 0.861 176.882 176.300 -0.465 0.000 1.100 103 R CA 1.052 56.965 56.100 -0.312 0.000 0.991 103 R CB -0.038 29.981 30.300 -0.468 0.000 0.893 103 R HN 0.473 nan 8.270 nan 0.000 0.443 104 F N -0.948 118.975 119.950 -0.045 0.000 2.682 104 F HA 0.395 4.924 4.527 0.003 0.000 0.308 104 F C 1.313 176.981 175.800 -0.221 0.000 1.093 104 F CA 0.349 58.255 58.000 -0.156 0.000 1.244 104 F CB 1.384 40.199 39.000 -0.308 0.000 1.052 104 F HN 0.269 nan 8.300 nan 0.000 0.573 105 G N 1.066 109.861 108.800 -0.007 0.000 2.184 105 G HA2 -0.273 3.689 3.960 0.003 0.000 0.264 105 G HA3 -0.273 3.689 3.960 0.003 0.000 0.264 105 G C 0.090 174.956 174.900 -0.057 0.000 0.975 105 G CA 0.585 45.664 45.100 -0.035 0.000 0.642 105 G HN 0.515 nan 8.290 nan 0.000 0.536 106 Q N -1.697 118.044 119.800 -0.097 0.000 2.511 106 Q HA 0.714 5.055 4.340 0.003 0.000 0.289 106 Q C -0.393 175.587 176.000 -0.032 0.000 1.021 106 Q CA -0.731 55.014 55.803 -0.096 0.000 0.785 106 Q CB 2.009 30.639 28.738 -0.180 0.000 1.472 106 Q HN 1.532 nan 8.270 nan 0.000 0.411 107 G N 0.839 109.662 108.800 0.038 0.000 2.658 107 G HA2 0.453 4.415 3.960 0.003 0.000 0.301 107 G HA3 0.453 4.415 3.960 0.003 0.000 0.301 107 G C -2.048 172.918 174.900 0.110 0.000 1.481 107 G CA -0.630 44.539 45.100 0.116 0.000 0.931 107 G HN 0.354 nan 8.290 nan 0.000 0.573 108 Q N 0.309 120.187 119.800 0.130 0.000 2.320 108 Q HA 0.636 4.977 4.340 0.003 0.000 0.268 108 Q C -0.452 175.669 176.000 0.203 0.000 1.023 108 Q CA -0.617 55.266 55.803 0.135 0.000 0.744 108 Q CB 2.721 31.483 28.738 0.040 0.000 1.246 108 Q HN 0.486 nan 8.270 nan 0.000 0.462 109 V N 1.097 121.144 119.914 0.222 0.000 2.604 109 V HA 0.508 4.630 4.120 0.003 0.000 0.305 109 V C -0.052 176.160 176.094 0.197 0.000 1.043 109 V CA -0.931 61.493 62.300 0.207 0.000 0.888 109 V CB 2.187 34.060 31.823 0.083 0.000 0.995 109 V HN 0.771 nan 8.190 nan 0.000 0.429 110 S N 4.500 120.260 115.700 0.099 0.000 2.537 110 S HA 0.172 4.644 4.470 0.003 0.000 0.286 110 S C -0.132 174.374 174.600 -0.156 0.000 1.299 110 S CA -0.424 57.618 58.200 -0.263 0.000 1.067 110 S CB 0.094 63.115 63.200 -0.298 0.000 0.864 110 S HN 0.601 nan 8.310 nan 0.000 0.494 111 L N 7.376 128.505 121.223 -0.156 0.000 2.433 111 L HA 0.344 4.686 4.340 0.003 0.000 0.275 111 L C -2.083 174.722 176.870 -0.109 0.000 1.128 111 L CA -1.390 53.386 54.840 -0.106 0.000 0.875 111 L CB 0.232 42.247 42.059 -0.072 0.000 1.171 111 L HN 0.553 nan 8.230 nan 0.000 0.463 112 P HA 0.136 nan 4.420 nan 0.000 0.265 112 P C 0.240 177.486 177.300 -0.091 0.000 1.193 112 P CA -0.089 62.931 63.100 -0.135 0.000 0.765 112 P CB 0.701 32.303 31.700 -0.164 0.000 0.823 113 G N 1.998 110.752 108.800 -0.077 0.000 2.666 113 G HA2 0.463 4.425 3.960 0.003 0.000 0.207 113 G HA3 0.463 4.425 3.960 0.003 0.000 0.207 113 G C 0.082 174.953 174.900 -0.048 0.000 1.481 113 G CA -0.387 44.689 45.100 -0.039 0.000 1.071 113 G HN 0.617 nan 8.290 nan 0.000 0.572 114 G N -1.756 107.025 108.800 -0.032 0.000 2.432 114 G HA2 0.407 4.369 3.960 0.003 0.000 0.257 114 G HA3 0.407 4.369 3.960 0.003 0.000 0.257 114 G C -0.429 174.440 174.900 -0.052 0.000 1.238 114 G CA -0.034 45.045 45.100 -0.035 0.000 0.838 114 G HN 0.649 nan 8.290 nan 0.000 0.547 115 C N 2.058 121.317 119.300 -0.068 0.000 2.391 115 C HA 0.619 5.081 4.460 0.003 0.000 0.339 115 C C 2.171 177.109 174.990 -0.087 0.000 1.205 115 C CA 0.152 59.116 59.018 -0.090 0.000 1.937 115 C CB 0.923 28.580 27.740 -0.138 0.000 2.341 115 C HN 0.962 nan 8.230 nan 0.000 0.516 116 T N 1.677 116.178 114.554 -0.089 0.000 3.007 116 T HA -0.160 4.191 4.350 0.003 0.000 0.270 116 T C 1.370 176.012 174.700 -0.097 0.000 1.107 116 T CA 1.745 63.798 62.100 -0.078 0.000 1.118 116 T CB -0.406 68.416 68.868 -0.077 0.000 0.889 116 T HN 0.849 nan 8.240 nan 0.000 0.506 117 I N -1.603 118.870 120.570 -0.163 0.000 3.419 117 I HA 0.546 4.718 4.170 0.003 0.000 0.286 117 I C 0.936 176.980 176.117 -0.121 0.000 1.268 117 I CA 0.117 61.299 61.300 -0.196 0.000 1.414 117 I CB -0.381 37.386 38.000 -0.388 0.000 1.074 117 I HN 0.447 nan 8.210 nan 0.000 0.457 118 G N 1.079 109.832 108.800 -0.077 0.000 2.362 118 G HA2 0.346 4.308 3.960 0.003 0.000 0.288 118 G HA3 0.346 4.308 3.960 0.003 0.000 0.288 118 G C -1.122 173.795 174.900 0.028 0.000 1.305 118 G CA -0.414 44.696 45.100 0.017 0.000 0.910 118 G HN 0.475 nan 8.290 nan 0.000 0.518 119 A N -0.002 122.857 122.820 0.066 0.000 2.492 119 A HA 0.623 4.945 4.320 0.003 0.000 0.254 119 A C 0.752 178.387 177.584 0.084 0.000 1.091 119 A CA 0.377 52.447 52.037 0.055 0.000 0.768 119 A CB 0.011 19.041 19.000 0.050 0.000 1.028 119 A HN 0.610 nan 8.150 nan 0.000 0.498 120 R N 3.138 123.664 120.500 0.043 0.000 2.701 120 R HA 0.215 4.557 4.340 0.003 0.000 0.281 120 R C -2.630 173.676 176.300 0.011 0.000 1.367 120 R CA -1.076 55.056 56.100 0.052 0.000 1.510 120 R CB 0.689 30.999 30.300 0.016 0.000 1.306 120 R HN 0.677 nan 8.270 nan 0.000 0.682 121 P HA 0.049 nan 4.420 nan 0.000 0.272 121 P C 0.679 177.989 177.300 0.016 0.000 1.230 121 P CA -0.071 63.033 63.100 0.007 0.000 0.788 121 P CB 1.163 32.875 31.700 0.020 0.000 0.949 122 V N -2.604 117.312 119.914 0.003 0.000 3.070 122 V HA 0.086 4.208 4.120 0.003 0.000 0.345 122 V C 1.324 177.486 176.094 0.113 0.000 1.403 122 V CA 0.087 62.410 62.300 0.038 0.000 1.155 122 V CB -0.456 31.248 31.823 -0.199 0.000 1.140 122 V HN 0.514 nan 8.190 nan 0.000 0.505 123 D N 1.469 121.915 120.400 0.076 0.000 2.158 123 D HA -0.278 4.364 4.640 0.003 0.000 0.197 123 D C 1.772 178.118 176.300 0.077 0.000 0.995 123 D CA 1.746 55.784 54.000 0.062 0.000 0.846 123 D CB -0.118 40.705 40.800 0.038 0.000 0.941 123 D HN 0.541 nan 8.370 nan 0.000 0.456 124 L N -0.025 121.250 121.223 0.087 0.000 2.093 124 L HA -0.134 4.207 4.340 0.003 0.000 0.208 124 L C 2.859 179.743 176.870 0.024 0.000 1.085 124 L CA 1.019 55.879 54.840 0.032 0.000 0.755 124 L CB -0.624 41.427 42.059 -0.013 0.000 0.904 124 L HN 0.136 nan 8.230 nan 0.000 0.435 125 H N 0.016 119.096 119.070 0.017 0.000 2.270 125 H HA -0.155 4.403 4.556 0.003 0.000 0.299 125 H C 2.457 177.802 175.328 0.028 0.000 1.077 125 H CA 1.876 57.943 56.048 0.030 0.000 1.294 125 H CB -0.032 29.741 29.762 0.019 0.000 1.371 125 H HN 0.302 nan 8.280 nan 0.000 0.491 126 I N 0.350 121.020 120.570 0.166 0.000 2.127 126 I HA -0.307 3.865 4.170 0.003 0.000 0.241 126 I C 2.945 179.100 176.117 0.063 0.000 1.075 126 I CA 1.404 62.760 61.300 0.094 0.000 1.334 126 I CB -0.349 37.691 38.000 0.066 0.000 1.040 126 I HN 0.177 nan 8.210 nan 0.000 0.405 127 S N 0.849 116.579 115.700 0.050 0.000 2.370 127 S HA -0.163 4.309 4.470 0.003 0.000 0.226 127 S C 2.133 176.745 174.600 0.021 0.000 1.033 127 S CA 1.724 59.941 58.200 0.028 0.000 1.011 127 S CB -0.785 62.426 63.200 0.018 0.000 0.852 127 S HN 0.562 nan 8.310 nan 0.000 0.457 128 G N 1.362 110.173 108.800 0.018 0.000 2.418 128 G HA2 -0.096 3.865 3.960 0.003 0.000 0.217 128 G HA3 -0.096 3.865 3.960 0.003 0.000 0.217 128 G C 1.469 176.382 174.900 0.022 0.000 1.158 128 G CA 0.928 46.032 45.100 0.008 0.000 0.771 128 G HN 0.528 nan 8.290 nan 0.000 0.545 129 L N -0.114 121.133 121.223 0.040 0.000 2.056 129 L HA -0.006 4.336 4.340 0.003 0.000 0.207 129 L C 2.882 179.772 176.870 0.034 0.000 1.078 129 L CA 1.044 55.911 54.840 0.045 0.000 0.749 129 L CB -0.397 41.701 42.059 0.064 0.000 0.901 129 L HN 0.283 nan 8.230 nan 0.000 0.433 130 E N -0.231 119.988 120.200 0.032 0.000 2.110 130 E HA -0.295 4.056 4.350 0.003 0.000 0.193 130 E C 2.158 178.770 176.600 0.019 0.000 0.988 130 E CA 1.080 57.494 56.400 0.025 0.000 0.804 130 E CB -0.038 29.676 29.700 0.024 0.000 0.745 130 E HN 0.461 nan 8.360 nan 0.000 0.458 131 Q N 0.129 119.939 119.800 0.016 0.000 2.291 131 Q HA -0.042 4.300 4.340 0.003 0.000 0.205 131 Q C 1.635 177.644 176.000 0.015 0.000 0.970 131 Q CA 0.555 56.365 55.803 0.012 0.000 0.876 131 Q CB 0.214 28.955 28.738 0.005 0.000 0.935 131 Q HN 0.274 nan 8.270 nan 0.000 0.455 132 L N -1.257 119.977 121.223 0.017 0.000 2.612 132 L HA 0.164 4.506 4.340 0.003 0.000 0.230 132 L C 0.973 177.852 176.870 0.015 0.000 1.140 132 L CA 0.509 55.360 54.840 0.017 0.000 0.896 132 L CB 0.241 42.312 42.059 0.019 0.000 1.065 132 L HN 0.461 nan 8.230 nan 0.000 0.447 133 G N -0.378 108.431 108.800 0.015 0.000 2.176 133 G HA2 -0.240 3.722 3.960 0.003 0.000 0.232 133 G HA3 -0.240 3.722 3.960 0.003 0.000 0.232 133 G C 0.420 175.328 174.900 0.014 0.000 0.986 133 G CA -0.067 45.041 45.100 0.013 0.000 0.643 133 G HN 0.455 nan 8.290 nan 0.000 0.522 134 A N 0.190 123.022 122.820 0.019 0.000 2.407 134 A HA 0.675 4.996 4.320 0.003 0.000 0.248 134 A C 0.600 178.196 177.584 0.021 0.000 1.082 134 A CA 1.191 53.240 52.037 0.022 0.000 0.785 134 A CB 0.426 19.445 19.000 0.031 0.000 1.020 134 A HN 0.747 nan 8.150 nan 0.000 0.489 135 T N 2.411 116.977 114.554 0.020 0.000 2.794 135 T HA 0.573 4.925 4.350 0.003 0.000 0.280 135 T C -0.309 174.407 174.700 0.026 0.000 0.987 135 T CA 0.129 62.241 62.100 0.020 0.000 0.993 135 T CB 0.304 69.181 68.868 0.016 0.000 0.939 135 T HN 0.419 nan 8.240 nan 0.000 0.449 136 I N 3.930 124.517 120.570 0.029 0.000 2.466 136 I HA 0.483 4.655 4.170 0.003 0.000 0.289 136 I C -0.222 175.915 176.117 0.034 0.000 1.026 136 I CA -0.994 60.327 61.300 0.035 0.000 1.078 136 I CB 1.995 40.020 38.000 0.040 0.000 1.249 136 I HN 0.592 nan 8.210 nan 0.000 0.429 137 K N 5.556 125.979 120.400 0.039 0.000 2.444 137 K HA 0.760 5.082 4.320 0.003 0.000 0.252 137 K C -1.748 174.882 176.600 0.050 0.000 0.993 137 K CA -0.966 55.344 56.287 0.038 0.000 0.847 137 K CB 2.708 35.228 32.500 0.033 0.000 1.340 137 K HN 0.371 nan 8.250 nan 0.000 0.446 138 L N 2.054 123.304 121.223 0.046 0.000 2.318 138 L HA 0.378 4.720 4.340 0.003 0.000 0.277 138 L C -1.427 175.478 176.870 0.058 0.000 1.008 138 L CA 0.168 55.040 54.840 0.054 0.000 0.846 138 L CB 0.955 43.035 42.059 0.035 0.000 1.220 138 L HN 0.846 nan 8.230 nan 0.000 0.423 139 E N 2.843 123.097 120.200 0.089 0.000 2.293 139 E HA 0.426 4.778 4.350 0.003 0.000 0.270 139 E C -0.725 175.958 176.600 0.140 0.000 0.879 139 E CA -0.764 55.687 56.400 0.086 0.000 0.756 139 E CB 1.272 31.011 29.700 0.066 0.000 1.208 139 E HN 0.562 nan 8.360 nan 0.000 0.428 140 E N 0.932 121.194 120.200 0.103 0.000 2.660 140 E HA -0.315 4.037 4.350 0.003 0.000 0.260 140 E C 0.713 177.381 176.600 0.114 0.000 1.122 140 E CA 0.651 57.127 56.400 0.127 0.000 0.755 140 E CB -1.690 28.125 29.700 0.192 0.000 1.345 140 E HN 1.151 nan 8.360 nan 0.000 0.421 141 G N -1.201 107.616 108.800 0.029 0.000 2.179 141 G HA2 -0.367 3.595 3.960 0.003 0.000 0.260 141 G HA3 -0.367 3.595 3.960 0.003 0.000 0.260 141 G C -0.167 174.620 174.900 -0.188 0.000 0.977 141 G CA 0.563 45.605 45.100 -0.096 0.000 0.641 141 G HN 0.333 nan 8.290 nan 0.000 0.533 142 Y N -0.404 119.915 120.300 0.031 0.000 2.330 142 Y HA 0.503 5.055 4.550 0.004 0.000 0.336 142 Y C 0.703 176.619 175.900 0.026 0.000 1.036 142 Y CA -0.377 57.744 58.100 0.035 0.000 1.125 142 Y CB 2.031 40.515 38.460 0.039 0.000 1.194 142 Y HN 0.359 nan 8.280 nan 0.000 0.469 143 V N 5.071 125.075 119.914 0.149 0.000 2.405 143 V HA 0.309 4.431 4.120 0.003 0.000 0.264 143 V C -0.626 175.543 176.094 0.124 0.000 1.048 143 V CA -0.592 61.769 62.300 0.102 0.000 0.966 143 V CB -0.087 31.768 31.823 0.054 0.000 1.015 143 V HN 0.697 nan 8.190 nan 0.000 0.477 144 K N 6.434 126.896 120.400 0.103 0.000 2.281 144 K HA 0.730 5.052 4.320 0.003 0.000 0.272 144 K C -0.174 176.462 176.600 0.060 0.000 1.048 144 K CA -0.171 56.166 56.287 0.083 0.000 0.898 144 K CB 1.820 34.361 32.500 0.069 0.000 1.128 144 K HN 0.881 nan 8.250 nan 0.000 0.460 145 A N 2.031 124.886 122.820 0.059 0.000 2.325 145 A HA 0.708 5.030 4.320 0.003 0.000 0.333 145 A C -0.467 177.135 177.584 0.029 0.000 1.155 145 A CA -0.585 51.480 52.037 0.047 0.000 0.814 145 A CB 1.015 20.050 19.000 0.058 0.000 1.206 145 A HN 0.691 nan 8.150 nan 0.000 0.482 146 S N -0.189 115.523 115.700 0.020 0.000 2.537 146 S HA 0.693 5.165 4.470 0.003 0.000 0.270 146 S C -1.346 173.257 174.600 0.004 0.000 1.142 146 S CA -0.570 57.633 58.200 0.004 0.000 0.870 146 S CB 1.235 64.434 63.200 -0.001 0.000 1.112 146 S HN 2.009 nan 8.310 nan 0.000 0.466 147 V N 1.239 121.151 119.914 -0.004 0.000 2.777 147 V HA 0.517 4.638 4.120 0.003 0.000 0.306 147 V C -1.656 174.432 176.094 -0.010 0.000 1.112 147 V CA -0.552 61.746 62.300 -0.003 0.000 0.917 147 V CB 1.949 33.772 31.823 0.000 0.000 1.018 147 V HN 1.101 nan 8.190 nan 0.000 0.426 148 D N 4.977 125.373 120.400 -0.007 0.000 2.359 148 D HA 0.551 5.193 4.640 0.003 0.000 0.250 148 D C 0.694 176.988 176.300 -0.010 0.000 1.264 148 D CA 2.200 56.195 54.000 -0.009 0.000 0.911 148 D CB 0.524 41.321 40.800 -0.005 0.000 1.056 148 D HN 1.308 nan 8.370 nan 0.000 0.499 149 G N 4.194 112.985 108.800 -0.015 0.000 2.545 149 G HA2 -0.195 3.767 3.960 0.003 0.000 0.240 149 G HA3 -0.195 3.767 3.960 0.003 0.000 0.240 149 G C -0.338 174.549 174.900 -0.022 0.000 1.172 149 G CA -0.067 45.023 45.100 -0.018 0.000 0.949 149 G HN 0.721 nan 8.290 nan 0.000 0.574 150 R N -0.234 120.254 120.500 -0.020 0.000 2.873 150 R HA 0.797 5.139 4.340 0.003 0.000 0.264 150 R C 0.180 176.473 176.300 -0.012 0.000 1.026 150 R CA -1.061 55.027 56.100 -0.021 0.000 1.002 150 R CB 1.184 31.467 30.300 -0.029 0.000 1.174 150 R HN 0.518 nan 8.270 nan 0.000 0.488 151 L N 0.934 122.152 121.223 -0.009 0.000 2.476 151 L HA 0.226 4.568 4.340 0.003 0.000 0.264 151 L C 0.352 177.221 176.870 -0.002 0.000 1.224 151 L CA 0.057 54.897 54.840 -0.001 0.000 0.821 151 L CB 0.157 42.219 42.059 0.005 0.000 1.101 151 L HN 0.435 nan 8.230 nan 0.000 0.488 152 K N 0.787 121.189 120.400 0.003 0.000 2.323 152 K HA 0.353 4.674 4.320 0.003 0.000 0.259 152 K C -0.094 176.511 176.600 0.008 0.000 0.947 152 K CA -0.648 55.641 56.287 0.004 0.000 0.819 152 K CB 1.804 34.307 32.500 0.005 0.000 1.109 152 K HN 0.758 nan 8.250 nan 0.000 0.429 153 G N 1.424 110.228 108.800 0.007 0.000 2.368 153 G HA2 0.291 4.253 3.960 0.003 0.000 0.233 153 G HA3 0.291 4.253 3.960 0.003 0.000 0.233 153 G C -0.482 174.432 174.900 0.024 0.000 1.267 153 G CA -0.019 45.089 45.100 0.013 0.000 0.873 153 G HN 0.637 nan 8.290 nan 0.000 0.539 154 A N 1.551 124.394 122.820 0.038 0.000 2.609 154 A HA 0.647 4.969 4.320 0.003 0.000 0.291 154 A C -0.783 176.867 177.584 0.110 0.000 1.096 154 A CA -0.707 51.366 52.037 0.060 0.000 0.684 154 A CB 1.138 20.163 19.000 0.042 0.000 1.282 154 A HN 0.926 nan 8.150 nan 0.000 0.412 155 H N 1.353 120.421 119.070 -0.002 0.000 2.761 155 H HA 0.551 5.109 4.556 0.003 0.000 0.284 155 H C -1.068 174.259 175.328 -0.002 0.000 1.105 155 H CA -0.189 55.858 56.048 -0.003 0.000 1.352 155 H CB 0.162 29.923 29.762 -0.002 0.000 1.423 155 H HN 0.451 nan 8.280 nan 0.000 0.464 156 I N 6.339 126.842 120.570 -0.113 0.000 2.362 156 I HA 0.143 4.315 4.170 0.003 0.000 0.289 156 I C -0.420 175.569 176.117 -0.214 0.000 0.994 156 I CA -0.945 60.272 61.300 -0.139 0.000 1.158 156 I CB 1.884 39.853 38.000 -0.052 0.000 1.315 156 I HN 0.271 nan 8.210 nan 0.000 0.451 157 V N 6.852 126.634 119.914 -0.220 0.000 2.347 157 V HA 0.339 4.461 4.120 0.003 0.000 0.280 157 V C 0.464 176.500 176.094 -0.098 0.000 1.021 157 V CA -0.554 61.638 62.300 -0.179 0.000 0.847 157 V CB 1.321 33.029 31.823 -0.191 0.000 0.990 157 V HN 0.645 nan 8.190 nan 0.000 0.444 158 M N 3.031 122.587 119.600 -0.073 0.000 2.184 158 M HA 0.194 4.675 4.480 0.003 0.000 0.351 158 M C 1.141 177.417 176.300 -0.040 0.000 1.395 158 M CA -0.084 55.185 55.300 -0.051 0.000 1.117 158 M CB 0.567 33.140 32.600 -0.044 0.000 1.708 158 M HN 0.624 nan 8.290 nan 0.000 0.468 159 D N 3.238 123.618 120.400 -0.033 0.000 2.106 159 D HA -0.119 4.522 4.640 0.003 0.000 0.191 159 D C 0.376 176.663 176.300 -0.022 0.000 0.997 159 D CA 1.605 55.591 54.000 -0.024 0.000 0.834 159 D CB 0.512 41.302 40.800 -0.017 0.000 0.956 159 D HN 0.629 nan 8.370 nan 0.000 0.448 160 K N -0.999 119.388 120.400 -0.022 0.000 2.409 160 K HA 0.502 4.823 4.320 0.003 0.000 0.252 160 K C -0.759 175.826 176.600 -0.025 0.000 1.036 160 K CA -0.892 55.382 56.287 -0.023 0.000 0.871 160 K CB 1.906 34.393 32.500 -0.022 0.000 1.374 160 K HN -0.326 nan 8.250 nan 0.000 0.459 161 V N 1.443 121.342 119.914 -0.026 0.000 2.455 161 V HA 0.207 4.329 4.120 0.003 0.000 0.273 161 V C -0.321 175.757 176.094 -0.027 0.000 1.045 161 V CA 0.038 62.324 62.300 -0.023 0.000 0.976 161 V CB 0.803 32.615 31.823 -0.019 0.000 0.993 161 V HN 0.794 nan 8.190 nan 0.000 0.475 162 S N 4.158 119.848 115.700 -0.018 0.000 2.736 162 S HA 0.365 4.836 4.470 0.003 0.000 0.285 162 S C 0.442 175.055 174.600 0.022 0.000 1.163 162 S CA -0.600 57.596 58.200 -0.008 0.000 1.025 162 S CB 1.833 65.020 63.200 -0.021 0.000 1.030 162 S HN 0.306 nan 8.310 nan 0.000 0.486 163 V N 5.375 125.325 119.914 0.060 0.000 2.261 163 V HA -0.038 4.084 4.120 0.003 0.000 0.246 163 V C 2.722 178.951 176.094 0.225 0.000 1.047 163 V CA 2.649 65.024 62.300 0.126 0.000 1.015 163 V CB -1.272 30.642 31.823 0.153 0.000 0.642 163 V HN 0.954 nan 8.190 nan 0.000 0.446 164 G N -0.445 108.497 108.800 0.237 0.000 2.459 164 G HA2 -0.239 3.722 3.960 0.003 0.000 0.217 164 G HA3 -0.239 3.722 3.960 0.003 0.000 0.217 164 G C 1.762 176.756 174.900 0.155 0.000 1.183 164 G CA 1.170 46.493 45.100 0.372 0.000 0.776 164 G HN 0.626 nan 8.290 nan 0.000 0.552 165 A N -0.063 122.523 122.820 -0.390 0.000 1.930 165 A HA 0.031 4.353 4.320 0.003 0.000 0.217 165 A C 2.514 179.989 177.584 -0.181 0.000 1.175 165 A CA 2.360 54.003 52.037 -0.657 0.000 0.627 165 A CB -0.905 17.787 19.000 -0.512 0.000 0.815 165 A HN 0.298 nan 8.150 nan 0.000 0.443 166 T N -0.294 114.224 114.554 -0.061 0.000 2.720 166 T HA -0.144 4.208 4.350 0.003 0.000 0.268 166 T C 1.869 176.574 174.700 0.008 0.000 1.037 166 T CA 1.707 63.799 62.100 -0.014 0.000 1.144 166 T CB -0.400 68.472 68.868 0.008 0.000 0.864 166 T HN 0.155 nan 8.240 nan 0.000 0.444 167 V N 1.212 121.164 119.914 0.064 0.000 2.307 167 V HA -0.181 3.941 4.120 0.003 0.000 0.245 167 V C 2.788 178.886 176.094 0.006 0.000 1.045 167 V CA 2.000 64.297 62.300 -0.005 0.000 1.024 167 V CB -1.069 30.683 31.823 -0.118 0.000 0.651 167 V HN 0.520 nan 8.190 nan 0.000 0.449 168 T N 0.377 115.024 114.554 0.155 0.000 2.665 168 T HA -0.197 4.155 4.350 0.003 0.000 0.268 168 T C 1.771 176.515 174.700 0.073 0.000 1.035 168 T CA 2.126 64.333 62.100 0.179 0.000 1.151 168 T CB -0.300 68.735 68.868 0.277 0.000 0.862 168 T HN 0.354 nan 8.240 nan 0.000 0.438 169 I N 0.466 121.050 120.570 0.024 0.000 2.233 169 I HA -0.122 4.049 4.170 0.003 0.000 0.243 169 I C 2.572 178.693 176.117 0.007 0.000 1.093 169 I CA 1.086 62.393 61.300 0.012 0.000 1.380 169 I CB -0.373 37.622 38.000 -0.008 0.000 1.067 169 I HN 0.234 nan 8.210 nan 0.000 0.413 170 M N 0.206 119.803 119.600 -0.004 0.000 2.082 170 M HA -0.303 4.179 4.480 0.003 0.000 0.258 170 M C 2.503 178.796 176.300 -0.013 0.000 1.069 170 M CA 2.104 57.397 55.300 -0.012 0.000 1.102 170 M CB -0.249 32.338 32.600 -0.023 0.000 1.336 170 M HN 0.377 nan 8.290 nan 0.000 0.404 171 C N 0.273 119.564 119.300 -0.014 0.000 2.429 171 C HA -0.059 4.403 4.460 0.003 0.000 0.277 171 C C 2.987 177.984 174.990 0.012 0.000 1.262 171 C CA 1.028 60.042 59.018 -0.006 0.000 1.733 171 C CB -1.556 26.178 27.740 -0.010 0.000 2.010 171 C HN 0.751 nan 8.230 nan 0.000 0.483 172 A N 0.311 123.146 122.820 0.026 0.000 1.969 172 A HA 0.133 4.454 4.320 0.003 0.000 0.218 172 A C 2.298 179.890 177.584 0.012 0.000 1.169 172 A CA 1.829 53.884 52.037 0.031 0.000 0.635 172 A CB -0.670 18.357 19.000 0.045 0.000 0.810 172 A HN 0.575 nan 8.150 nan 0.000 0.445 173 A N -0.091 122.733 122.820 0.007 0.000 2.014 173 A HA -0.038 4.284 4.320 0.003 0.000 0.218 173 A C 2.323 179.901 177.584 -0.010 0.000 1.163 173 A CA 2.108 54.145 52.037 0.000 0.000 0.652 173 A CB -1.352 17.649 19.000 0.002 0.000 0.808 173 A HN 0.789 nan 8.150 nan 0.000 0.449 174 T N -1.913 112.631 114.554 -0.016 0.000 2.897 174 T HA -0.055 4.297 4.350 0.003 0.000 0.271 174 T C 1.079 175.759 174.700 -0.033 0.000 1.084 174 T CA 1.503 63.586 62.100 -0.029 0.000 1.123 174 T CB -0.382 68.462 68.868 -0.040 0.000 0.865 174 T HN 0.315 nan 8.240 nan 0.000 0.496 175 L N 0.427 121.633 121.223 -0.028 0.000 3.066 175 L HA 0.597 4.939 4.340 0.003 0.000 0.265 175 L C 0.942 177.795 176.870 -0.029 0.000 1.232 175 L CA -0.644 54.174 54.840 -0.036 0.000 1.031 175 L CB -0.041 41.990 42.059 -0.048 0.000 1.379 175 L HN 0.287 nan 8.230 nan 0.000 0.563 176 A N -0.117 122.691 122.820 -0.020 0.000 2.256 176 A HA 0.466 4.788 4.320 0.003 0.000 0.318 176 A C -0.066 177.509 177.584 -0.015 0.000 1.103 176 A CA -0.403 51.625 52.037 -0.014 0.000 0.860 176 A CB 0.568 19.565 19.000 -0.005 0.000 1.182 176 A HN 0.260 nan 8.150 nan 0.000 0.501 177 E N 0.189 120.382 120.200 -0.012 0.000 2.129 177 E HA 0.436 4.788 4.350 0.003 0.000 0.283 177 E C 0.702 177.297 176.600 -0.008 0.000 1.080 177 E CA 0.991 57.384 56.400 -0.011 0.000 0.867 177 E CB 0.397 30.091 29.700 -0.010 0.000 1.056 177 E HN 1.234 nan 8.360 nan 0.000 0.404 178 G N 2.880 111.674 108.800 -0.010 0.000 2.482 178 G HA2 -0.210 3.751 3.960 0.003 0.000 0.214 178 G HA3 -0.210 3.751 3.960 0.003 0.000 0.214 178 G C -0.364 174.532 174.900 -0.007 0.000 1.271 178 G CA -0.652 44.443 45.100 -0.009 0.000 0.944 178 G HN 0.453 nan 8.290 nan 0.000 0.568 179 T N 1.347 115.898 114.554 -0.005 0.000 2.794 179 T HA 0.668 5.020 4.350 0.003 0.000 0.280 179 T C 0.033 174.739 174.700 0.010 0.000 0.987 179 T CA 0.350 62.449 62.100 -0.002 0.000 0.993 179 T CB 1.436 70.299 68.868 -0.009 0.000 0.939 179 T HN 0.738 nan 8.240 nan 0.000 0.449 180 T N 3.954 118.517 114.554 0.016 0.000 2.824 180 T HA 0.614 4.966 4.350 0.003 0.000 0.280 180 T C -0.164 174.565 174.700 0.048 0.000 0.995 180 T CA -0.489 61.632 62.100 0.034 0.000 1.009 180 T CB 0.588 69.470 68.868 0.023 0.000 0.955 180 T HN 0.408 nan 8.240 nan 0.000 0.452 181 I N 3.631 124.260 120.570 0.098 0.000 2.410 181 I HA 0.426 4.597 4.170 0.003 0.000 0.286 181 I C -0.472 175.718 176.117 0.123 0.000 1.009 181 I CA -0.731 60.651 61.300 0.137 0.000 1.111 181 I CB 1.530 39.659 38.000 0.215 0.000 1.262 181 I HN 0.463 nan 8.210 nan 0.000 0.443 182 I N 6.110 126.715 120.570 0.058 0.000 2.304 182 I HA 0.260 4.432 4.170 0.003 0.000 0.291 182 I C 0.089 176.211 176.117 0.009 0.000 1.018 182 I CA -0.508 60.800 61.300 0.012 0.000 1.260 182 I CB 0.684 38.685 38.000 0.002 0.000 1.390 182 I HN 0.461 nan 8.210 nan 0.000 0.475 183 E N 5.886 126.066 120.200 -0.032 0.000 2.204 183 E HA 0.166 4.518 4.350 0.003 0.000 0.276 183 E C 0.096 176.678 176.600 -0.030 0.000 0.974 183 E CA -0.478 55.907 56.400 -0.025 0.000 0.815 183 E CB 1.534 31.192 29.700 -0.069 0.000 1.119 183 E HN 0.651 nan 8.360 nan 0.000 0.393 184 N N 0.400 119.093 118.700 -0.013 0.000 2.780 184 N HA -0.217 4.525 4.740 0.003 0.000 0.248 184 N C -0.645 174.859 175.510 -0.011 0.000 1.102 184 N CA 0.192 53.235 53.050 -0.013 0.000 0.697 184 N CB -0.403 38.070 38.487 -0.022 0.000 1.028 184 N HN 0.550 nan 8.380 nan 0.000 0.554 185 A N 0.328 123.145 122.820 -0.004 0.000 2.366 185 A HA 0.641 4.963 4.320 0.003 0.000 0.249 185 A C 0.797 178.387 177.584 0.010 0.000 1.084 185 A CA 0.411 52.449 52.037 -0.000 0.000 0.794 185 A CB 0.605 19.608 19.000 0.005 0.000 1.034 185 A HN 0.579 nan 8.150 nan 0.000 0.491 186 A N 0.625 123.453 122.820 0.014 0.000 2.388 186 A HA 0.514 4.836 4.320 0.003 0.000 0.257 186 A C 0.698 178.306 177.584 0.041 0.000 1.095 186 A CA -0.346 51.708 52.037 0.029 0.000 0.791 186 A CB 0.078 19.098 19.000 0.033 0.000 1.029 186 A HN 0.766 nan 8.150 nan 0.000 0.489 187 R N 0.575 121.117 120.500 0.069 0.000 2.393 187 R HA 0.169 4.510 4.340 0.003 0.000 0.244 187 R C -0.425 175.941 176.300 0.110 0.000 0.920 187 R CA -0.120 56.039 56.100 0.097 0.000 1.076 187 R CB 0.069 30.443 30.300 0.123 0.000 1.119 187 R HN 0.770 nan 8.270 nan 0.000 0.524 188 E N 1.332 121.554 120.200 0.037 0.000 2.568 188 E HA -0.077 4.275 4.350 0.003 0.000 0.262 188 E C -1.578 174.914 176.600 -0.180 0.000 0.961 188 E CA -0.855 55.459 56.400 -0.143 0.000 0.945 188 E CB 0.396 30.056 29.700 -0.066 0.000 0.924 188 E HN -0.048 nan 8.360 nan 0.000 0.467 189 P HA -0.182 nan 4.420 nan 0.000 0.216 189 P C 0.346 177.596 177.300 -0.084 0.000 1.150 189 P CA 1.256 64.249 63.100 -0.178 0.000 0.843 189 P CB 0.280 31.853 31.700 -0.211 0.000 0.787 190 E N -1.047 119.103 120.200 -0.083 0.000 2.204 190 E HA -0.085 4.267 4.350 0.003 0.000 0.194 190 E C 1.937 178.512 176.600 -0.042 0.000 0.989 190 E CA 0.696 57.071 56.400 -0.042 0.000 0.824 190 E CB -0.765 28.923 29.700 -0.021 0.000 0.756 190 E HN 0.296 nan 8.360 nan 0.000 0.477 191 I N -0.238 120.310 120.570 -0.037 0.000 2.500 191 I HA -0.184 3.988 4.170 0.003 0.000 0.252 191 I C 1.840 177.941 176.117 -0.026 0.000 1.142 191 I CA 0.488 61.768 61.300 -0.033 0.000 1.451 191 I CB -0.016 37.978 38.000 -0.010 0.000 1.093 191 I HN 0.027 nan 8.210 nan 0.000 0.430 192 V N 0.718 120.624 119.914 -0.013 0.000 2.307 192 V HA -0.309 3.813 4.120 0.003 0.000 0.245 192 V C 2.119 178.227 176.094 0.023 0.000 1.045 192 V CA 2.158 64.463 62.300 0.007 0.000 1.024 192 V CB -0.564 31.269 31.823 0.016 0.000 0.651 192 V HN 0.371 nan 8.190 nan 0.000 0.449 193 D N -0.181 120.239 120.400 0.033 0.000 2.117 193 D HA -0.152 4.490 4.640 0.003 0.000 0.197 193 D C 2.277 178.565 176.300 -0.021 0.000 0.987 193 D CA 1.825 55.880 54.000 0.090 0.000 0.829 193 D CB -0.169 40.694 40.800 0.105 0.000 0.961 193 D HN 0.386 nan 8.370 nan 0.000 0.460 194 T N -0.331 114.185 114.554 -0.063 0.000 2.788 194 T HA -0.131 4.221 4.350 0.003 0.000 0.268 194 T C 1.901 176.571 174.700 -0.051 0.000 1.044 194 T CA 1.403 63.447 62.100 -0.094 0.000 1.139 194 T CB -0.394 68.391 68.868 -0.138 0.000 0.867 194 T HN 0.217 nan 8.240 nan 0.000 0.454 195 A N 2.331 125.123 122.820 -0.047 0.000 1.902 195 A HA -0.133 4.189 4.320 0.003 0.000 0.217 195 A C 2.241 179.789 177.584 -0.060 0.000 1.181 195 A CA 1.445 53.456 52.037 -0.043 0.000 0.623 195 A CB -0.585 18.401 19.000 -0.024 0.000 0.818 195 A HN 0.369 nan 8.150 nan 0.000 0.443 196 N N -1.006 117.668 118.700 -0.043 0.000 2.244 196 N HA -0.111 4.631 4.740 0.003 0.000 0.183 196 N C 1.335 176.722 175.510 -0.205 0.000 1.016 196 N CA 1.357 54.397 53.050 -0.017 0.000 0.866 196 N CB -0.576 38.011 38.487 0.167 0.000 0.980 196 N HN 0.585 nan 8.380 nan 0.000 0.430 197 F N 1.488 121.003 119.950 -0.726 0.000 2.113 197 F HA 0.005 4.533 4.527 0.003 0.000 0.297 197 F C 1.971 177.556 175.800 -0.359 0.000 1.103 197 F CA 0.953 58.419 58.000 -0.891 0.000 1.248 197 F CB -0.382 38.057 39.000 -0.935 0.000 0.999 197 F HN -0.083 nan 8.300 nan 0.000 0.475 198 L N 0.118 121.137 121.223 -0.339 0.000 2.042 198 L HA -0.254 4.088 4.340 0.003 0.000 0.210 198 L C 2.540 179.240 176.870 -0.283 0.000 1.076 198 L CA 1.605 56.244 54.840 -0.334 0.000 0.749 198 L CB -0.714 41.266 42.059 -0.131 0.000 0.893 198 L HN 0.218 nan 8.230 nan 0.000 0.432 199 I N -0.665 119.792 120.570 -0.188 0.000 2.226 199 I HA -0.292 3.880 4.170 0.003 0.000 0.245 199 I C 2.457 178.491 176.117 -0.138 0.000 1.100 199 I CA 1.457 62.682 61.300 -0.125 0.000 1.374 199 I CB -0.421 37.541 38.000 -0.063 0.000 1.057 199 I HN 0.251 nan 8.210 nan 0.000 0.413 200 T N 1.226 115.678 114.554 -0.170 0.000 2.803 200 T HA -0.139 4.213 4.350 0.003 0.000 0.269 200 T C 1.719 176.300 174.700 -0.198 0.000 1.052 200 T CA 1.192 63.210 62.100 -0.136 0.000 1.136 200 T CB -0.228 68.596 68.868 -0.072 0.000 0.864 200 T HN 0.292 nan 8.240 nan 0.000 0.467 201 L N -0.043 120.982 121.223 -0.331 0.000 2.599 201 L HA 0.252 4.594 4.340 0.003 0.000 0.230 201 L C 1.855 178.623 176.870 -0.170 0.000 1.141 201 L CA 0.478 55.150 54.840 -0.280 0.000 0.877 201 L CB -0.199 41.622 42.059 -0.397 0.000 1.009 201 L HN 0.493 nan 8.230 nan 0.000 0.447 202 G N -0.414 108.299 108.800 -0.144 0.000 2.159 202 G HA2 -0.135 3.827 3.960 0.003 0.000 0.170 202 G HA3 -0.135 3.827 3.960 0.003 0.000 0.170 202 G C 0.249 175.096 174.900 -0.089 0.000 1.007 202 G CA -0.197 44.845 45.100 -0.096 0.000 0.672 202 G HN 0.410 nan 8.290 nan 0.000 0.507 203 A N -0.041 122.714 122.820 -0.108 0.000 2.304 203 A HA 0.741 5.063 4.320 0.003 0.000 0.271 203 A C 0.413 177.959 177.584 -0.064 0.000 1.091 203 A CA 0.039 52.025 52.037 -0.085 0.000 0.812 203 A CB 0.515 19.456 19.000 -0.098 0.000 1.056 203 A HN 0.341 nan 8.150 nan 0.000 0.489 204 K N 1.182 121.553 120.400 -0.048 0.000 2.473 204 K HA 0.559 4.881 4.320 0.003 0.000 0.246 204 K C -1.489 175.093 176.600 -0.029 0.000 1.011 204 K CA 0.330 56.596 56.287 -0.035 0.000 0.984 204 K CB 0.961 33.444 32.500 -0.029 0.000 1.250 204 K HN 0.575 nan 8.250 nan 0.000 0.454 205 I N 1.603 122.157 120.570 -0.028 0.000 2.582 205 I HA 0.301 4.472 4.170 0.003 0.000 0.292 205 I C -0.383 175.726 176.117 -0.012 0.000 1.066 205 I CA -0.652 60.636 61.300 -0.020 0.000 1.053 205 I CB 2.294 40.278 38.000 -0.026 0.000 1.241 205 I HN 0.520 nan 8.210 nan 0.000 0.421 206 S N 2.430 118.126 115.700 -0.006 0.000 2.546 206 S HA 0.818 5.290 4.470 0.003 0.000 0.274 206 S C 0.189 174.791 174.600 0.004 0.000 1.121 206 S CA -0.030 58.169 58.200 -0.001 0.000 0.887 206 S CB 2.032 65.231 63.200 -0.002 0.000 1.094 206 S HN 1.301 nan 8.310 nan 0.000 0.474 207 G N 0.949 109.753 108.800 0.007 0.000 2.176 207 G HA2 -0.236 3.726 3.960 0.003 0.000 0.232 207 G HA3 -0.236 3.726 3.960 0.003 0.000 0.232 207 G C 0.114 175.022 174.900 0.013 0.000 0.986 207 G CA 0.032 45.139 45.100 0.011 0.000 0.643 207 G HN 1.275 nan 8.290 nan 0.000 0.522 208 Q N 0.420 120.227 119.800 0.011 0.000 2.283 208 Q HA 0.363 4.705 4.340 0.003 0.000 0.301 208 Q C 1.195 177.208 176.000 0.021 0.000 1.063 208 Q CA 1.178 56.988 55.803 0.013 0.000 0.952 208 Q CB 0.716 29.458 28.738 0.007 0.000 1.166 208 Q HN 1.888 nan 8.270 nan 0.000 0.381 209 G N 2.167 110.984 108.800 0.028 0.000 2.195 209 G HA2 -0.296 3.666 3.960 0.003 0.000 0.246 209 G HA3 -0.296 3.666 3.960 0.003 0.000 0.246 209 G C 0.231 175.159 174.900 0.045 0.000 0.984 209 G CA 0.446 45.573 45.100 0.045 0.000 0.633 209 G HN 1.191 nan 8.290 nan 0.000 0.525 210 T N -2.003 112.570 114.554 0.031 0.000 2.927 210 T HA 0.560 4.912 4.350 0.003 0.000 0.286 210 T C 1.005 175.718 174.700 0.023 0.000 1.040 210 T CA 0.644 62.759 62.100 0.025 0.000 1.010 210 T CB 1.723 70.603 68.868 0.019 0.000 1.177 210 T HN 0.189 nan 8.240 nan 0.000 0.546 211 D N -0.827 119.584 120.400 0.018 0.000 2.371 211 D HA -0.016 4.626 4.640 0.003 0.000 0.221 211 D C 0.739 177.049 176.300 0.017 0.000 0.986 211 D CA 0.345 54.354 54.000 0.015 0.000 0.899 211 D CB -0.072 40.735 40.800 0.011 0.000 0.902 211 D HN 0.563 nan 8.370 nan 0.000 0.530 212 R N 0.541 121.054 120.500 0.021 0.000 2.388 212 R HA 0.498 4.840 4.340 0.003 0.000 0.314 212 R C -1.132 175.182 176.300 0.023 0.000 0.959 212 R CA -0.570 55.547 56.100 0.027 0.000 0.851 212 R CB 0.616 30.935 30.300 0.032 0.000 1.168 212 R HN 0.008 nan 8.270 nan 0.000 0.472 213 I N 4.770 125.354 120.570 0.023 0.000 2.378 213 I HA 0.329 4.501 4.170 0.003 0.000 0.291 213 I C -0.465 175.665 176.117 0.021 0.000 0.992 213 I CA -1.174 60.136 61.300 0.017 0.000 1.154 213 I CB 2.082 40.088 38.000 0.009 0.000 1.315 213 I HN 0.243 nan 8.210 nan 0.000 0.448 214 V N 7.469 127.391 119.914 0.014 0.000 2.384 214 V HA 0.443 4.565 4.120 0.003 0.000 0.287 214 V C -0.237 175.858 176.094 0.002 0.000 1.020 214 V CA -0.438 61.868 62.300 0.011 0.000 0.850 214 V CB 1.698 33.525 31.823 0.006 0.000 0.987 214 V HN 0.433 nan 8.190 nan 0.000 0.436 215 I N 3.955 124.526 120.570 0.002 0.000 2.389 215 I HA 0.432 4.604 4.170 0.003 0.000 0.288 215 I C -0.135 175.977 176.117 -0.008 0.000 0.999 215 I CA -0.413 60.883 61.300 -0.006 0.000 1.129 215 I CB 1.893 39.889 38.000 -0.007 0.000 1.288 215 I HN 0.627 nan 8.210 nan 0.000 0.444 216 E N 4.714 124.905 120.200 -0.014 0.000 2.081 216 E HA 0.544 4.896 4.350 0.003 0.000 0.276 216 E C 0.228 176.816 176.600 -0.020 0.000 0.950 216 E CA -0.498 55.893 56.400 -0.016 0.000 0.776 216 E CB 1.007 30.696 29.700 -0.018 0.000 1.094 216 E HN 0.755 nan 8.360 nan 0.000 0.402 217 G N 3.031 111.820 108.800 -0.018 0.000 2.353 217 G HA2 0.333 4.295 3.960 0.003 0.000 0.239 217 G HA3 0.333 4.295 3.960 0.003 0.000 0.239 217 G C -0.010 174.874 174.900 -0.027 0.000 1.295 217 G CA 0.194 45.281 45.100 -0.022 0.000 0.884 217 G HN 0.571 nan 8.290 nan 0.000 0.537 218 V N 0.045 119.939 119.914 -0.033 0.000 3.181 218 V HA 0.696 4.817 4.120 0.003 0.000 0.314 218 V C 0.789 176.859 176.094 -0.040 0.000 1.173 218 V CA -0.360 61.918 62.300 -0.036 0.000 1.052 218 V CB 2.044 33.842 31.823 -0.042 0.000 1.123 218 V HN 0.794 nan 8.190 nan 0.000 0.454 219 E N 0.517 120.693 120.200 -0.041 0.000 2.389 219 E HA 0.284 4.636 4.350 0.003 0.000 0.199 219 E C 0.550 177.117 176.600 -0.055 0.000 0.978 219 E CA -0.058 56.316 56.400 -0.045 0.000 0.912 219 E CB 0.441 30.119 29.700 -0.037 0.000 0.907 219 E HN 0.797 nan 8.360 nan 0.000 0.494 220 R N -0.336 120.131 120.500 -0.055 0.000 2.664 220 R HA 0.424 4.766 4.340 0.003 0.000 0.266 220 R C -1.676 174.587 176.300 -0.061 0.000 1.046 220 R CA -0.824 55.239 56.100 -0.063 0.000 0.885 220 R CB 0.661 30.925 30.300 -0.059 0.000 1.254 220 R HN -0.072 nan 8.270 nan 0.000 0.465 221 L N 1.365 122.547 121.223 -0.067 0.000 2.334 221 L HA 0.658 5.000 4.340 0.003 0.000 0.273 221 L C 0.727 177.557 176.870 -0.066 0.000 1.013 221 L CA -0.556 54.238 54.840 -0.078 0.000 0.816 221 L CB 2.098 44.101 42.059 -0.094 0.000 1.278 221 L HN 0.979 nan 8.230 nan 0.000 0.431 222 G N 0.469 109.224 108.800 -0.075 0.000 3.022 222 G HA2 0.669 4.630 3.960 0.003 0.000 0.157 222 G HA3 0.669 4.630 3.960 0.003 0.000 0.157 222 G C -0.183 174.686 174.900 -0.052 0.000 1.468 222 G CA 0.142 45.210 45.100 -0.053 0.000 1.058 222 G HN 0.749 nan 8.290 nan 0.000 0.581 223 G N -2.915 105.863 108.800 -0.036 0.000 3.211 223 G HA2 0.747 4.708 3.960 0.003 0.000 0.262 223 G HA3 0.747 4.708 3.960 0.003 0.000 0.262 223 G C -0.248 174.641 174.900 -0.018 0.000 1.352 223 G CA 0.043 45.136 45.100 -0.012 0.000 1.004 223 G HN 1.844 nan 8.290 nan 0.000 0.559 224 G N -2.699 106.122 108.800 0.035 0.000 2.352 224 G HA2 0.488 4.450 3.960 0.003 0.000 0.283 224 G HA3 0.488 4.450 3.960 0.003 0.000 0.283 224 G C -2.002 172.967 174.900 0.115 0.000 1.308 224 G CA 0.093 45.224 45.100 0.052 0.000 0.892 224 G HN 1.325 nan 8.290 nan 0.000 0.504 225 V N 0.378 120.369 119.914 0.128 0.000 2.588 225 V HA 0.760 4.882 4.120 0.003 0.000 0.304 225 V C -1.235 174.999 176.094 0.232 0.000 1.042 225 V CA -0.567 61.824 62.300 0.153 0.000 0.877 225 V CB 1.597 33.473 31.823 0.088 0.000 0.996 225 V HN 0.960 nan 8.190 nan 0.000 0.425 226 Y N 4.017 124.381 120.300 0.106 0.000 2.470 226 Y HA 0.586 5.138 4.550 0.003 0.000 0.341 226 Y C -0.306 175.620 175.900 0.042 0.000 1.021 226 Y CA -0.789 57.383 58.100 0.119 0.000 1.025 226 Y CB 1.673 40.316 38.460 0.306 0.000 1.266 226 Y HN 0.619 nan 8.280 nan 0.000 0.448 227 R N 5.047 125.264 120.500 -0.472 0.000 2.294 227 R HA 0.628 4.970 4.340 0.003 0.000 0.319 227 R C -1.485 174.640 176.300 -0.291 0.000 0.984 227 R CA -0.558 55.367 56.100 -0.291 0.000 0.861 227 R CB 1.019 31.175 30.300 -0.240 0.000 1.104 227 R HN 0.603 nan 8.270 nan 0.000 0.451 228 V N 6.499 126.381 119.914 -0.054 0.000 2.637 228 V HA 0.068 4.190 4.120 0.003 0.000 0.296 228 V C 0.947 177.034 176.094 -0.012 0.000 1.046 228 V CA -0.331 61.987 62.300 0.030 0.000 1.066 228 V CB 0.901 32.734 31.823 0.017 0.000 0.968 228 V HN 0.695 nan 8.190 nan 0.000 0.483 229 L N 5.301 126.535 121.223 0.018 0.000 2.474 229 L HA 0.490 4.832 4.340 0.003 0.000 0.259 229 L C -2.350 174.519 176.870 -0.001 0.000 1.232 229 L CA -1.421 53.419 54.840 -0.001 0.000 0.821 229 L CB -0.215 41.851 42.059 0.013 0.000 1.108 229 L HN 0.350 nan 8.230 nan 0.000 0.495 230 P HA 0.054 nan 4.420 nan 0.000 0.272 230 P C -1.222 176.085 177.300 0.012 0.000 1.223 230 P CA -0.112 62.995 63.100 0.011 0.000 0.784 230 P CB 0.402 32.113 31.700 0.018 0.000 0.923 231 D N 2.335 122.748 120.400 0.023 0.000 2.344 231 D HA 0.001 4.643 4.640 0.003 0.000 0.253 231 D C 1.345 177.661 176.300 0.028 0.000 1.255 231 D CA -0.087 53.922 54.000 0.015 0.000 0.894 231 D CB 0.583 41.392 40.800 0.016 0.000 1.067 231 D HN 0.339 nan 8.370 nan 0.000 0.492 232 R N 3.834 124.336 120.500 0.004 0.000 2.148 232 R HA -0.105 4.236 4.340 0.003 0.000 0.227 232 R C 1.409 177.719 176.300 0.016 0.000 1.103 232 R CA 0.515 56.620 56.100 0.008 0.000 0.983 232 R CB -0.116 30.172 30.300 -0.020 0.000 0.874 232 R HN 0.346 nan 8.270 nan 0.000 0.451 233 I N 1.812 122.382 120.570 0.000 0.000 2.286 233 I HA -0.131 4.041 4.170 0.003 0.000 0.245 233 I C 2.512 178.672 176.117 0.072 0.000 1.104 233 I CA 1.208 62.512 61.300 0.007 0.000 1.397 233 I CB -1.230 36.746 38.000 -0.039 0.000 1.072 233 I HN 0.332 nan 8.210 nan 0.000 0.417 234 E N 0.965 121.221 120.200 0.093 0.000 2.077 234 E HA -0.200 4.151 4.350 0.003 0.000 0.193 234 E C 2.060 178.811 176.600 0.252 0.000 0.989 234 E CA 2.094 58.623 56.400 0.216 0.000 0.800 234 E CB 0.156 30.018 29.700 0.269 0.000 0.746 234 E HN 0.410 nan 8.360 nan 0.000 0.452 235 T N -0.207 114.470 114.554 0.205 0.000 2.665 235 T HA -0.172 4.180 4.350 0.003 0.000 0.268 235 T C 1.750 176.553 174.700 0.172 0.000 1.035 235 T CA 1.346 63.569 62.100 0.204 0.000 1.151 235 T CB -0.712 68.231 68.868 0.124 0.000 0.862 235 T HN 0.405 nan 8.240 nan 0.000 0.438 236 G N 0.933 109.800 108.800 0.112 0.000 2.422 236 G HA2 -0.203 3.759 3.960 0.003 0.000 0.218 236 G HA3 -0.203 3.759 3.960 0.003 0.000 0.218 236 G C 1.709 176.649 174.900 0.066 0.000 1.146 236 G CA 1.396 46.557 45.100 0.103 0.000 0.769 236 G HN 0.473 nan 8.290 nan 0.000 0.547 237 T N 0.935 115.493 114.554 0.007 0.000 2.788 237 T HA -0.052 4.300 4.350 0.003 0.000 0.268 237 T C 1.995 176.563 174.700 -0.220 0.000 1.044 237 T CA 0.945 62.954 62.100 -0.151 0.000 1.139 237 T CB -0.265 68.443 68.868 -0.267 0.000 0.867 237 T HN 0.221 nan 8.240 nan 0.000 0.454 238 F N 0.843 120.803 119.950 0.018 0.000 2.234 238 F HA 0.248 4.777 4.527 0.004 0.000 0.296 238 F C 2.068 177.861 175.800 -0.012 0.000 1.089 238 F CA 0.166 58.162 58.000 -0.006 0.000 1.343 238 F CB -0.713 38.294 39.000 0.010 0.000 1.040 238 F HN 0.052 nan 8.300 nan 0.000 0.498 239 L N -0.793 120.534 121.223 0.173 0.000 2.042 239 L HA -0.229 4.113 4.340 0.003 0.000 0.210 239 L C 2.354 179.233 176.870 0.016 0.000 1.076 239 L CA 0.820 55.716 54.840 0.094 0.000 0.749 239 L CB -0.811 41.308 42.059 0.100 0.000 0.893 239 L HN -0.025 nan 8.230 nan 0.000 0.432 240 V N -0.128 119.761 119.914 -0.041 0.000 2.358 240 V HA -0.268 3.854 4.120 0.003 0.000 0.246 240 V C 2.746 178.776 176.094 -0.107 0.000 1.047 240 V CA 1.644 63.853 62.300 -0.152 0.000 1.035 240 V CB -0.735 30.939 31.823 -0.250 0.000 0.658 240 V HN 0.483 nan 8.190 nan 0.000 0.452 241 A N 0.117 122.900 122.820 -0.062 0.000 1.917 241 A HA -0.232 4.090 4.320 0.003 0.000 0.219 241 A C 2.422 179.998 177.584 -0.014 0.000 1.182 241 A CA 2.471 54.486 52.037 -0.035 0.000 0.633 241 A CB -0.828 18.187 19.000 0.025 0.000 0.819 241 A HN 0.590 nan 8.150 nan 0.000 0.448 242 A N -0.353 122.473 122.820 0.009 0.000 1.873 242 A HA 0.196 4.518 4.320 0.003 0.000 0.215 242 A C 2.525 180.092 177.584 -0.028 0.000 1.186 242 A CA 2.091 54.127 52.037 -0.002 0.000 0.616 242 A CB -1.100 17.907 19.000 0.011 0.000 0.823 242 A HN 1.165 nan 8.150 nan 0.000 0.442 243 A N 0.392 123.187 122.820 -0.042 0.000 2.019 243 A HA -0.072 4.250 4.320 0.003 0.000 0.219 243 A C 2.072 179.621 177.584 -0.059 0.000 1.164 243 A CA 1.543 53.548 52.037 -0.054 0.000 0.644 243 A CB -0.798 18.155 19.000 -0.077 0.000 0.805 243 A HN 0.975 nan 8.150 nan 0.000 0.449 244 I N -2.757 117.772 120.570 -0.068 0.000 3.030 244 I HA 0.021 4.193 4.170 0.003 0.000 0.270 244 I C 1.769 177.862 176.117 -0.040 0.000 1.211 244 I CA 1.343 62.607 61.300 -0.060 0.000 1.479 244 I CB -0.086 37.869 38.000 -0.075 0.000 1.105 244 I HN 0.232 nan 8.210 nan 0.000 0.447 245 S N 0.719 116.398 115.700 -0.035 0.000 2.577 245 S HA 0.270 4.742 4.470 0.003 0.000 0.219 245 S C 0.914 175.502 174.600 -0.020 0.000 0.962 245 S CA -0.504 57.681 58.200 -0.025 0.000 0.921 245 S CB -0.302 62.884 63.200 -0.023 0.000 0.789 245 S HN 0.570 nan 8.310 nan 0.000 0.497 246 R N 0.130 120.617 120.500 -0.021 0.000 3.531 246 R HA -0.122 4.219 4.340 0.003 0.000 0.280 246 R C 0.672 176.959 176.300 -0.021 0.000 1.130 246 R CA 0.367 56.457 56.100 -0.017 0.000 0.757 246 R CB -2.345 27.951 30.300 -0.006 0.000 1.218 246 R HN 0.628 nan 8.270 nan 0.000 0.454 247 G N 0.655 109.438 108.800 -0.028 0.000 2.857 247 G HA2 0.624 4.586 3.960 0.003 0.000 0.217 247 G HA3 0.624 4.586 3.960 0.003 0.000 0.217 247 G C -0.520 174.352 174.900 -0.046 0.000 1.357 247 G CA -0.189 44.893 45.100 -0.030 0.000 1.033 247 G HN 0.150 nan 8.290 nan 0.000 0.571 248 K N -1.796 118.580 120.400 -0.040 0.000 2.542 248 K HA 0.718 5.040 4.320 0.003 0.000 0.259 248 K C -1.765 174.819 176.600 -0.027 0.000 0.932 248 K CA -0.743 55.515 56.287 -0.048 0.000 0.820 248 K CB 2.171 34.630 32.500 -0.068 0.000 1.345 248 K HN 0.531 nan 8.250 nan 0.000 0.432 249 I N 3.261 123.824 120.570 -0.012 0.000 2.827 249 I HA 0.486 4.658 4.170 0.003 0.000 0.298 249 I C -1.605 174.525 176.117 0.021 0.000 1.235 249 I CA -1.253 60.047 61.300 -0.001 0.000 1.021 249 I CB 1.726 39.736 38.000 0.018 0.000 1.259 249 I HN 0.687 nan 8.210 nan 0.000 0.427 250 I N 5.414 125.987 120.570 0.006 0.000 2.433 250 I HA 0.343 4.515 4.170 0.003 0.000 0.292 250 I C -0.699 175.441 176.117 0.039 0.000 1.001 250 I CA -0.549 60.775 61.300 0.040 0.000 1.119 250 I CB 1.357 39.339 38.000 -0.031 0.000 1.289 250 I HN 0.471 nan 8.210 nan 0.000 0.438 251 C N 6.261 125.626 119.300 0.108 0.000 2.281 251 C HA 0.538 5.000 4.460 0.003 0.000 0.325 251 C C 0.588 175.653 174.990 0.125 0.000 1.282 251 C CA -0.741 58.327 59.018 0.083 0.000 1.640 251 C CB 0.602 28.407 27.740 0.107 0.000 2.288 251 C HN 0.612 nan 8.230 nan 0.000 0.507 252 R N 2.688 123.228 120.500 0.066 0.000 2.540 252 R HA 0.343 4.684 4.340 0.003 0.000 0.287 252 R C 0.021 176.361 176.300 0.066 0.000 0.980 252 R CA -0.432 55.717 56.100 0.083 0.000 0.966 252 R CB 0.551 30.868 30.300 0.028 0.000 1.106 252 R HN 0.800 nan 8.270 nan 0.000 0.480 253 N N -0.968 117.780 118.700 0.079 0.000 2.783 253 N HA -0.173 4.569 4.740 0.003 0.000 0.247 253 N C -1.143 174.397 175.510 0.049 0.000 1.089 253 N CA 1.076 54.157 53.050 0.052 0.000 0.690 253 N CB -0.994 37.511 38.487 0.029 0.000 0.991 253 N HN 0.764 nan 8.380 nan 0.000 0.552 254 A N -0.091 122.766 122.820 0.061 0.000 2.288 254 A HA 0.736 5.058 4.320 0.003 0.000 0.328 254 A C 0.203 177.794 177.584 0.012 0.000 1.123 254 A CA -0.442 51.621 52.037 0.043 0.000 0.861 254 A CB 1.259 20.294 19.000 0.057 0.000 1.272 254 A HN 0.218 nan 8.150 nan 0.000 0.490 255 Q N 0.690 120.491 119.800 0.001 0.000 2.771 255 Q HA 0.330 4.671 4.340 0.003 0.000 0.247 255 Q C -2.275 173.711 176.000 -0.022 0.000 0.986 255 Q CA -1.783 54.010 55.803 -0.016 0.000 0.713 255 Q CB 1.232 29.965 28.738 -0.009 0.000 1.241 255 Q HN 0.427 nan 8.270 nan 0.000 0.488 256 P HA -0.198 nan 4.420 nan 0.000 0.216 256 P C 0.561 177.844 177.300 -0.028 0.000 1.150 256 P CA 1.500 64.567 63.100 -0.055 0.000 0.843 256 P CB 0.159 31.787 31.700 -0.120 0.000 0.787 257 D N -2.106 118.279 120.400 -0.024 0.000 2.403 257 D HA -0.107 4.535 4.640 0.003 0.000 0.227 257 D C 1.242 177.565 176.300 0.038 0.000 0.995 257 D CA 1.163 55.162 54.000 -0.001 0.000 0.928 257 D CB -1.437 39.363 40.800 -0.001 0.000 0.887 257 D HN 0.079 nan 8.370 nan 0.000 0.529 258 T N -0.565 114.010 114.554 0.035 0.000 3.065 258 T HA 0.237 4.589 4.350 0.003 0.000 0.252 258 T C 1.120 175.874 174.700 0.090 0.000 1.099 258 T CA 0.057 62.194 62.100 0.061 0.000 1.063 258 T CB 0.107 68.978 68.868 0.006 0.000 0.948 258 T HN 0.157 nan 8.240 nan 0.000 0.506 259 L N 0.426 121.679 121.223 0.050 0.000 3.289 259 L HA 0.276 4.618 4.340 0.003 0.000 0.291 259 L C 0.943 177.822 176.870 0.015 0.000 1.279 259 L CA -0.199 54.657 54.840 0.028 0.000 1.025 259 L CB 0.561 42.632 42.059 0.021 0.000 1.413 259 L HN -0.037 nan 8.230 nan 0.000 0.593 260 D N 1.611 122.018 120.400 0.013 0.000 2.127 260 D HA -0.252 4.389 4.640 0.003 0.000 0.190 260 D C 2.162 178.461 176.300 -0.002 0.000 1.000 260 D CA 1.912 55.909 54.000 -0.004 0.000 0.839 260 D CB 0.135 40.922 40.800 -0.022 0.000 0.955 260 D HN 0.384 nan 8.370 nan 0.000 0.446 261 A N 0.623 123.432 122.820 -0.017 0.000 1.883 261 A HA -0.175 4.146 4.320 0.003 0.000 0.217 261 A C 2.620 180.227 177.584 0.039 0.000 1.186 261 A CA 1.728 53.770 52.037 0.008 0.000 0.624 261 A CB -0.876 18.129 19.000 0.008 0.000 0.822 261 A HN 0.172 nan 8.150 nan 0.000 0.444 262 V N 0.089 119.985 119.914 -0.029 0.000 2.343 262 V HA -0.252 3.870 4.120 0.003 0.000 0.247 262 V C 2.558 178.740 176.094 0.147 0.000 1.051 262 V CA 1.967 64.270 62.300 0.005 0.000 1.036 262 V CB -0.699 31.097 31.823 -0.044 0.000 0.654 262 V HN 0.568 nan 8.190 nan 0.000 0.451 263 L N -0.122 121.158 121.223 0.094 0.000 2.072 263 L HA -0.092 4.249 4.340 0.003 0.000 0.205 263 L C 2.754 179.683 176.870 0.099 0.000 1.079 263 L CA 1.389 56.289 54.840 0.101 0.000 0.752 263 L CB -0.859 41.232 42.059 0.053 0.000 0.906 263 L HN 0.354 nan 8.230 nan 0.000 0.436 264 A N 0.133 122.995 122.820 0.071 0.000 1.908 264 A HA -0.250 4.071 4.320 0.003 0.000 0.218 264 A C 2.292 179.923 177.584 0.079 0.000 1.181 264 A CA 1.875 53.946 52.037 0.057 0.000 0.627 264 A CB -0.361 18.657 19.000 0.031 0.000 0.818 264 A HN 0.166 nan 8.150 nan 0.000 0.445 265 K N -0.278 120.185 120.400 0.106 0.000 2.097 265 K HA 0.074 4.395 4.320 0.003 0.000 0.205 265 K C 1.771 178.524 176.600 0.254 0.000 1.050 265 K CA 1.009 57.371 56.287 0.124 0.000 0.938 265 K CB -0.491 32.017 32.500 0.014 0.000 0.718 265 K HN 0.508 nan 8.250 nan 0.000 0.442 266 L N 0.037 121.447 121.223 0.313 0.000 2.046 266 L HA -0.184 4.158 4.340 0.003 0.000 0.208 266 L C 2.329 179.283 176.870 0.140 0.000 1.077 266 L CA 1.337 56.329 54.840 0.253 0.000 0.747 266 L CB -0.283 41.907 42.059 0.217 0.000 0.896 266 L HN 0.146 nan 8.230 nan 0.000 0.432 267 R N -0.034 120.533 120.500 0.112 0.000 2.091 267 R HA -0.178 4.164 4.340 0.003 0.000 0.238 267 R C 1.825 178.167 176.300 0.070 0.000 1.136 267 R CA 1.659 57.806 56.100 0.079 0.000 0.959 267 R CB -0.504 29.834 30.300 0.063 0.000 0.856 267 R HN 0.362 nan 8.270 nan 0.000 0.437 268 D N 0.443 120.885 120.400 0.070 0.000 2.263 268 D HA -0.109 4.533 4.640 0.003 0.000 0.208 268 D C 1.434 177.767 176.300 0.056 0.000 0.971 268 D CA 1.246 55.276 54.000 0.050 0.000 0.867 268 D CB -0.076 40.743 40.800 0.032 0.000 0.929 268 D HN 0.288 nan 8.370 nan 0.000 0.492 269 A N -0.367 122.502 122.820 0.082 0.000 2.208 269 A HA 0.431 4.753 4.320 0.003 0.000 0.209 269 A C 1.532 179.146 177.584 0.050 0.000 1.161 269 A CA 0.886 52.964 52.037 0.068 0.000 0.782 269 A CB -0.003 19.048 19.000 0.085 0.000 0.816 269 A HN 0.231 nan 8.150 nan 0.000 0.477 270 G N -1.918 106.915 108.800 0.056 0.000 2.226 270 G HA2 0.286 4.248 3.960 0.003 0.000 0.176 270 G HA3 0.286 4.248 3.960 0.003 0.000 0.176 270 G C 0.002 174.940 174.900 0.063 0.000 1.042 270 G CA 0.034 45.167 45.100 0.056 0.000 0.732 270 G HN 1.458 nan 8.290 nan 0.000 0.494 271 A N -0.189 122.669 122.820 0.064 0.000 2.340 271 A HA 0.743 5.065 4.320 0.003 0.000 0.331 271 A C -0.351 177.277 177.584 0.072 0.000 1.140 271 A CA -0.379 51.691 52.037 0.056 0.000 0.801 271 A CB 1.401 20.425 19.000 0.040 0.000 1.234 271 A HN 0.279 nan 8.150 nan 0.000 0.469 272 D N 1.710 122.154 120.400 0.073 0.000 2.274 272 D HA 0.526 5.168 4.640 0.003 0.000 0.239 272 D C -0.936 175.408 176.300 0.074 0.000 1.104 272 D CA 0.210 54.273 54.000 0.105 0.000 0.840 272 D CB 0.614 41.538 40.800 0.207 0.000 1.100 272 D HN 0.389 nan 8.370 nan 0.000 0.477 273 I N 2.909 123.525 120.570 0.078 0.000 2.498 273 I HA 0.277 4.449 4.170 0.003 0.000 0.290 273 I C 0.073 176.237 176.117 0.077 0.000 1.032 273 I CA -0.657 60.688 61.300 0.074 0.000 1.073 273 I CB 2.043 40.080 38.000 0.061 0.000 1.251 273 I HN 0.187 nan 8.210 nan 0.000 0.426 274 E N 4.949 125.216 120.200 0.112 0.000 2.312 274 E HA 0.636 4.988 4.350 0.003 0.000 0.267 274 E C -1.391 175.153 176.600 -0.094 0.000 0.894 274 E CA -0.862 55.589 56.400 0.085 0.000 0.773 274 E CB 3.425 33.272 29.700 0.245 0.000 1.241 274 E HN 0.381 nan 8.360 nan 0.000 0.432 275 V N -1.131 118.558 119.914 -0.376 0.000 2.656 275 V HA 0.877 4.999 4.120 0.003 0.000 0.307 275 V C 0.069 175.413 176.094 -1.250 0.000 1.051 275 V CA -0.460 61.377 62.300 -0.771 0.000 0.893 275 V CB 1.391 32.980 31.823 -0.391 0.000 0.999 275 V HN 0.744 nan 8.190 nan 0.000 0.426 276 G N 1.794 109.294 108.800 -2.167 0.000 2.736 276 G HA2 0.421 4.383 3.960 0.003 0.000 0.229 276 G HA3 0.421 4.383 3.960 0.003 0.000 0.229 276 G C 0.185 174.676 174.900 -0.682 0.000 1.380 276 G CA 0.197 44.395 45.100 -1.503 0.000 1.040 276 G HN 0.861 nan 8.290 nan 0.000 0.568 277 E N -0.675 119.338 120.200 -0.311 0.000 2.299 277 E HA -0.025 4.326 4.350 0.003 0.000 0.193 277 E C 0.220 176.758 176.600 -0.103 0.000 0.998 277 E CA 1.018 57.332 56.400 -0.144 0.000 0.851 277 E CB 0.298 29.977 29.700 -0.034 0.000 0.795 277 E HN 0.517 nan 8.360 nan 0.000 0.492 278 D N -0.677 119.684 120.400 -0.066 0.000 2.740 278 D HA 0.001 4.643 4.640 0.003 0.000 0.305 278 D C -0.358 176.028 176.300 0.144 0.000 1.583 278 D CA -0.470 53.548 54.000 0.031 0.000 0.790 278 D CB -0.884 39.962 40.800 0.076 0.000 1.187 278 D HN 0.164 nan 8.370 nan 0.000 0.447 279 W N 0.207 121.510 121.300 0.004 0.000 3.118 279 W HA 0.708 5.370 4.660 0.003 0.000 0.328 279 W C -1.957 174.568 176.519 0.011 0.000 1.239 279 W CA -1.325 56.022 57.345 0.004 0.000 1.176 279 W CB 0.556 30.015 29.460 -0.002 0.000 1.433 279 W HN -0.301 nan 8.180 nan 0.000 0.562 280 I N 2.902 123.652 120.570 0.301 0.000 2.582 280 I HA 0.340 4.512 4.170 0.003 0.000 0.292 280 I C -0.057 176.284 176.117 0.374 0.000 1.066 280 I CA -0.748 60.669 61.300 0.194 0.000 1.053 280 I CB 2.528 40.573 38.000 0.076 0.000 1.241 280 I HN 0.455 nan 8.210 nan 0.000 0.421 281 S N 6.734 122.669 115.700 0.393 0.000 2.532 281 S HA 0.856 5.328 4.470 0.003 0.000 0.301 281 S C -1.019 173.674 174.600 0.154 0.000 1.083 281 S CA -0.720 57.649 58.200 0.282 0.000 1.025 281 S CB 2.284 65.683 63.200 0.332 0.000 1.056 281 S HN 0.642 nan 8.310 nan 0.000 0.494 282 L N 2.102 123.375 121.223 0.084 0.000 2.436 282 L HA 0.672 5.014 4.340 0.003 0.000 0.268 282 L C -1.992 174.857 176.870 -0.034 0.000 0.974 282 L CA -0.275 54.585 54.840 0.034 0.000 0.826 282 L CB 1.960 44.042 42.059 0.039 0.000 1.291 282 L HN 0.834 nan 8.230 nan 0.000 0.406 283 D N 4.618 124.953 120.400 -0.108 0.000 2.757 283 D HA 0.329 4.971 4.640 0.003 0.000 0.249 283 D C 0.235 176.330 176.300 -0.342 0.000 1.168 283 D CA -0.441 53.392 54.000 -0.279 0.000 0.870 283 D CB 1.949 42.468 40.800 -0.469 0.000 1.411 283 D HN 0.477 nan 8.370 nan 0.000 0.525 284 M N 1.474 120.928 119.600 -0.244 0.000 2.509 284 M HA 0.030 4.512 4.480 0.003 0.000 0.250 284 M C 0.132 176.398 176.300 -0.056 0.000 1.132 284 M CA 0.250 55.479 55.300 -0.118 0.000 1.080 284 M CB -0.688 31.884 32.600 -0.047 0.000 1.408 284 M HN 0.480 nan 8.290 nan 0.000 0.484 285 H N 0.303 119.382 119.070 0.015 0.000 2.692 285 H HA -0.159 4.399 4.556 0.003 0.000 0.316 285 H C 1.367 176.700 175.328 0.009 0.000 1.176 285 H CA 0.936 56.991 56.048 0.012 0.000 1.142 285 H CB -2.227 27.543 29.762 0.014 0.000 1.475 285 H HN 0.652 nan 8.280 nan 0.000 0.423 286 G N -0.800 108.039 108.800 0.065 0.000 2.189 286 G HA2 -0.354 3.608 3.960 0.003 0.000 0.267 286 G HA3 -0.354 3.608 3.960 0.003 0.000 0.267 286 G C 0.481 175.406 174.900 0.041 0.000 0.975 286 G CA 0.845 45.972 45.100 0.045 0.000 0.644 286 G HN 0.400 nan 8.290 nan 0.000 0.537 287 K N 0.278 120.710 120.400 0.052 0.000 2.154 287 K HA 0.391 4.713 4.320 0.003 0.000 0.264 287 K C 0.732 177.345 176.600 0.023 0.000 1.008 287 K CA -0.748 55.565 56.287 0.043 0.000 0.937 287 K CB 1.041 33.578 32.500 0.061 0.000 1.002 287 K HN 0.463 nan 8.250 nan 0.000 0.469 288 R N 3.058 123.570 120.500 0.020 0.000 2.390 288 R HA 0.184 4.526 4.340 0.003 0.000 0.291 288 R C -2.038 174.270 176.300 0.013 0.000 1.070 288 R CA -1.248 54.859 56.100 0.012 0.000 1.014 288 R CB 0.466 30.774 30.300 0.013 0.000 1.007 288 R HN 0.334 nan 8.270 nan 0.000 0.466 289 P HA 0.040 nan 4.420 nan 0.000 0.272 289 P C -1.192 176.117 177.300 0.015 0.000 1.223 289 P CA 0.045 63.149 63.100 0.006 0.000 0.784 289 P CB 0.690 32.382 31.700 -0.014 0.000 0.923 290 K N 1.067 121.480 120.400 0.022 0.000 2.143 290 K HA 0.471 4.792 4.320 0.003 0.000 0.272 290 K C 0.288 176.901 176.600 0.021 0.000 1.001 290 K CA -0.612 55.688 56.287 0.023 0.000 0.915 290 K CB 1.503 34.017 32.500 0.025 0.000 1.047 290 K HN 0.539 nan 8.250 nan 0.000 0.458 291 A N 2.105 124.934 122.820 0.015 0.000 2.531 291 A HA 0.237 4.559 4.320 0.003 0.000 0.236 291 A C 0.360 177.937 177.584 -0.013 0.000 1.062 291 A CA -0.233 51.806 52.037 0.004 0.000 0.760 291 A CB -0.071 18.929 19.000 0.001 0.000 0.995 291 A HN 0.544 nan 8.150 nan 0.000 0.501 292 V N 0.277 120.174 119.914 -0.027 0.000 3.102 292 V HA 0.654 4.776 4.120 0.003 0.000 0.312 292 V C -0.471 175.497 176.094 -0.211 0.000 1.135 292 V CA -1.252 61.002 62.300 -0.078 0.000 1.022 292 V CB 1.938 33.757 31.823 -0.007 0.000 1.056 292 V HN 0.871 nan 8.190 nan 0.000 0.436 293 N N 0.274 118.774 118.700 -0.333 0.000 2.392 293 N HA 0.756 5.498 4.740 0.003 0.000 0.283 293 N C -1.332 173.871 175.510 -0.511 0.000 1.003 293 N CA -0.530 52.146 53.050 -0.623 0.000 0.892 293 N CB 2.246 40.197 38.487 -0.894 0.000 1.193 293 N HN 0.618 nan 8.380 nan 0.000 0.487 294 V N 1.790 121.397 119.914 -0.511 0.000 2.823 294 V HA 0.506 4.628 4.120 0.003 0.000 0.312 294 V C -0.351 175.561 176.094 -0.303 0.000 1.072 294 V CA -0.778 61.215 62.300 -0.512 0.000 0.937 294 V CB 2.112 33.427 31.823 -0.846 0.000 1.013 294 V HN 0.641 nan 8.190 nan 0.000 0.430 295 R N 2.212 122.568 120.500 -0.241 0.000 2.435 295 R HA 0.493 4.834 4.340 0.003 0.000 0.308 295 R C -0.147 176.138 176.300 -0.025 0.000 0.975 295 R CA -0.277 55.782 56.100 -0.067 0.000 0.867 295 R CB 1.651 31.953 30.300 0.003 0.000 1.171 295 R HN 0.941 nan 8.270 nan 0.000 0.470 296 T N 1.306 115.885 114.554 0.041 0.000 2.926 296 T HA 0.633 4.984 4.350 0.003 0.000 0.307 296 T C 0.095 174.838 174.700 0.072 0.000 1.059 296 T CA -0.042 62.142 62.100 0.139 0.000 1.122 296 T CB 1.468 70.428 68.868 0.153 0.000 0.972 296 T HN 0.710 nan 8.240 nan 0.000 0.545 297 A N 3.210 126.070 122.820 0.067 0.000 2.540 297 A HA 0.744 5.066 4.320 0.003 0.000 0.291 297 A C -3.132 174.458 177.584 0.010 0.000 1.083 297 A CA -1.656 50.390 52.037 0.015 0.000 0.650 297 A CB 0.241 19.248 19.000 0.012 0.000 1.292 297 A HN 0.662 nan 8.150 nan 0.000 0.435 298 P HA 0.294 nan 4.420 nan 0.000 0.270 298 P C -0.387 176.941 177.300 0.047 0.000 1.223 298 P CA 0.253 63.363 63.100 0.016 0.000 0.785 298 P CB 0.141 31.843 31.700 0.004 0.000 0.923 299 H N 3.441 122.499 119.070 -0.021 0.000 3.038 299 H HA 0.006 4.563 4.556 0.003 0.000 0.338 299 H C -1.350 173.971 175.328 -0.012 0.000 1.041 299 H CA -0.437 55.599 56.048 -0.019 0.000 1.394 299 H CB 0.201 29.952 29.762 -0.018 0.000 1.357 299 H HN 0.295 nan 8.280 nan 0.000 0.600 300 P HA 0.200 nan 4.420 nan 0.000 0.254 300 P C -0.624 176.442 177.300 -0.390 0.000 1.494 300 P CA -0.048 62.396 63.100 -1.094 0.000 0.961 300 P CB -0.018 31.198 31.700 -0.808 0.000 1.493 301 A N 0.355 123.073 122.820 -0.170 0.000 2.310 301 A HA 0.302 4.624 4.320 0.003 0.000 0.260 301 A C -0.217 177.378 177.584 0.018 0.000 1.112 301 A CA -0.520 51.490 52.037 -0.045 0.000 0.804 301 A CB -0.403 18.594 19.000 -0.005 0.000 1.081 301 A HN 0.179 nan 8.150 nan 0.000 0.499 302 F N 1.186 121.084 119.950 -0.088 0.000 2.602 302 F HA 0.303 4.832 4.527 0.003 0.000 0.385 302 F C -1.927 173.841 175.800 -0.053 0.000 1.063 302 F CA -1.395 56.546 58.000 -0.098 0.000 1.233 302 F CB 0.482 39.383 39.000 -0.165 0.000 1.067 302 F HN 0.200 nan 8.300 nan 0.000 0.564 303 P HA 0.088 nan 4.420 nan 0.000 0.285 303 P C 0.372 177.673 177.300 0.001 0.000 1.259 303 P CA -0.297 62.731 63.100 -0.121 0.000 0.794 303 P CB 1.472 33.055 31.700 -0.194 0.000 0.940 304 T N 0.689 115.294 114.554 0.085 0.000 2.803 304 T HA -0.159 4.192 4.350 0.003 0.000 0.269 304 T C 0.986 175.759 174.700 0.122 0.000 1.052 304 T CA 1.694 63.879 62.100 0.142 0.000 1.136 304 T CB -0.781 68.177 68.868 0.150 0.000 0.864 304 T HN 0.297 nan 8.240 nan 0.000 0.467 305 D N 0.286 120.728 120.400 0.069 0.000 2.378 305 D HA 0.014 4.656 4.640 0.003 0.000 0.222 305 D C 1.398 177.717 176.300 0.032 0.000 0.980 305 D CA 0.607 54.632 54.000 0.041 0.000 0.907 305 D CB 0.016 40.825 40.800 0.015 0.000 0.899 305 D HN 0.394 nan 8.370 nan 0.000 0.527 306 M N -0.271 119.342 119.600 0.022 0.000 2.313 306 M HA 0.049 4.531 4.480 0.003 0.000 0.273 306 M C 1.628 178.140 176.300 0.352 0.000 1.049 306 M CA 0.114 55.468 55.300 0.089 0.000 1.004 306 M CB 0.391 32.876 32.600 -0.192 0.000 1.461 306 M HN -0.009 nan 8.290 nan 0.000 0.514 307 Q N 0.968 120.967 119.800 0.332 0.000 2.050 307 Q HA -0.122 4.219 4.340 0.003 0.000 0.202 307 Q C 1.688 177.818 176.000 0.217 0.000 0.980 307 Q CA 2.149 58.167 55.803 0.359 0.000 0.840 307 Q CB 0.092 28.973 28.738 0.239 0.000 0.898 307 Q HN 0.450 nan 8.270 nan 0.000 0.424 308 A N 0.529 123.322 122.820 -0.046 0.000 1.898 308 A HA -0.228 4.094 4.320 0.003 0.000 0.216 308 A C 2.010 179.559 177.584 -0.059 0.000 1.181 308 A CA 1.629 53.438 52.037 -0.381 0.000 0.620 308 A CB -0.489 17.980 19.000 -0.884 0.000 0.819 308 A HN 0.471 nan 8.150 nan 0.000 0.442 309 Q N -1.127 118.690 119.800 0.027 0.000 2.084 309 Q HA -0.099 4.243 4.340 0.003 0.000 0.202 309 Q C 1.639 177.665 176.000 0.044 0.000 0.978 309 Q CA 1.769 57.587 55.803 0.025 0.000 0.844 309 Q CB -0.460 28.297 28.738 0.031 0.000 0.898 309 Q HN 0.694 nan 8.270 nan 0.000 0.426 310 F N -0.030 119.989 119.950 0.115 0.000 2.407 310 F HA -0.102 4.426 4.527 0.002 0.000 0.299 310 F C 2.131 177.973 175.800 0.071 0.000 1.097 310 F CA 1.112 59.180 58.000 0.113 0.000 1.422 310 F CB -0.213 38.889 39.000 0.171 0.000 1.067 310 F HN 0.028 nan 8.300 nan 0.000 0.539 311 T N 0.470 115.174 114.554 0.250 0.000 2.746 311 T HA -0.194 4.158 4.350 0.003 0.000 0.267 311 T C 2.003 176.782 174.700 0.131 0.000 1.039 311 T CA 1.295 63.524 62.100 0.215 0.000 1.142 311 T CB -0.519 68.555 68.868 0.344 0.000 0.866 311 T HN 0.140 nan 8.240 nan 0.000 0.444 312 L N 1.372 122.649 121.223 0.091 0.000 1.994 312 L HA 0.052 4.394 4.340 0.003 0.000 0.208 312 L C 2.247 179.111 176.870 -0.010 0.000 1.071 312 L CA 1.509 56.369 54.840 0.033 0.000 0.745 312 L CB -1.001 41.056 42.059 -0.003 0.000 0.892 312 L HN 0.261 nan 8.230 nan 0.000 0.431 313 L N -0.164 121.022 121.223 -0.061 0.000 1.978 313 L HA -0.337 4.005 4.340 0.003 0.000 0.218 313 L C 2.300 179.154 176.870 -0.027 0.000 1.075 313 L CA 2.168 56.951 54.840 -0.095 0.000 0.767 313 L CB -0.679 41.239 42.059 -0.236 0.000 0.890 313 L HN 0.413 nan 8.230 nan 0.000 0.434 314 N N -0.142 118.567 118.700 0.015 0.000 2.205 314 N HA -0.192 4.550 4.740 0.003 0.000 0.186 314 N C 1.779 177.302 175.510 0.022 0.000 1.015 314 N CA 1.513 54.578 53.050 0.026 0.000 0.862 314 N CB -0.406 38.104 38.487 0.038 0.000 0.986 314 N HN 0.413 nan 8.380 nan 0.000 0.429 315 L N 0.062 121.300 121.223 0.025 0.000 2.376 315 L HA -0.017 4.325 4.340 0.003 0.000 0.219 315 L C 1.387 178.263 176.870 0.010 0.000 1.133 315 L CA 0.467 55.322 54.840 0.024 0.000 0.816 315 L CB 0.077 42.152 42.059 0.027 0.000 0.933 315 L HN 0.065 nan 8.230 nan 0.000 0.449 316 V N -4.703 115.211 119.914 0.001 0.000 3.176 316 V HA 0.533 4.655 4.120 0.003 0.000 0.332 316 V C 0.690 176.786 176.094 0.002 0.000 1.414 316 V CA -0.258 62.039 62.300 -0.004 0.000 1.133 316 V CB -0.358 31.455 31.823 -0.017 0.000 1.088 316 V HN 0.095 nan 8.190 nan 0.000 0.473 317 A N 0.179 123.005 122.820 0.011 0.000 2.248 317 A HA 0.676 4.997 4.320 0.003 0.000 0.316 317 A C 0.021 177.622 177.584 0.027 0.000 1.101 317 A CA -0.632 51.413 52.037 0.014 0.000 0.875 317 A CB 0.705 19.712 19.000 0.012 0.000 1.207 317 A HN 0.483 nan 8.150 nan 0.000 0.504 318 E N -0.316 119.900 120.200 0.027 0.000 2.105 318 E HA 0.453 4.804 4.350 0.003 0.000 0.285 318 E C 0.517 177.139 176.600 0.038 0.000 1.055 318 E CA 0.980 57.400 56.400 0.033 0.000 0.843 318 E CB 0.207 29.924 29.700 0.028 0.000 1.067 318 E HN 1.304 nan 8.360 nan 0.000 0.398 319 G N 2.737 111.569 108.800 0.053 0.000 2.447 319 G HA2 -0.173 3.789 3.960 0.003 0.000 0.220 319 G HA3 -0.173 3.789 3.960 0.003 0.000 0.220 319 G C -0.593 174.348 174.900 0.069 0.000 1.261 319 G CA -0.588 44.548 45.100 0.060 0.000 1.000 319 G HN 0.471 nan 8.290 nan 0.000 0.515 320 T N 0.601 115.192 114.554 0.061 0.000 2.797 320 T HA 0.727 5.079 4.350 0.003 0.000 0.279 320 T C 0.429 175.126 174.700 -0.006 0.000 0.991 320 T CA 0.457 62.571 62.100 0.023 0.000 0.979 320 T CB 1.542 70.457 68.868 0.078 0.000 0.943 320 T HN 1.712 nan 8.240 nan 0.000 0.444 321 G N 2.104 110.878 108.800 -0.044 0.000 2.620 321 G HA2 0.727 4.689 3.960 0.003 0.000 0.301 321 G HA3 0.727 4.689 3.960 0.003 0.000 0.301 321 G C -1.238 173.650 174.900 -0.020 0.000 1.347 321 G CA -0.927 44.133 45.100 -0.068 0.000 0.971 321 G HN 0.658 nan 8.290 nan 0.000 0.488 322 F N -0.047 119.864 119.950 -0.065 0.000 2.507 322 F HA 0.856 5.385 4.527 0.003 0.000 0.327 322 F C -0.648 175.122 175.800 -0.049 0.000 1.068 322 F CA -1.710 56.251 58.000 -0.066 0.000 0.965 322 F CB 1.764 40.723 39.000 -0.068 0.000 1.192 322 F HN 0.264 nan 8.300 nan 0.000 0.476 323 I N 2.457 123.149 120.570 0.203 0.000 2.439 323 I HA 0.279 4.451 4.170 0.003 0.000 0.285 323 I C -0.901 175.377 176.117 0.267 0.000 1.021 323 I CA -0.500 60.882 61.300 0.138 0.000 1.091 323 I CB 2.145 40.228 38.000 0.139 0.000 1.242 323 I HN 0.702 nan 8.210 nan 0.000 0.439 324 T N 4.410 119.107 114.554 0.239 0.000 2.794 324 T HA 0.287 4.638 4.350 0.003 0.000 0.280 324 T C -0.330 174.491 174.700 0.202 0.000 0.987 324 T CA -0.426 61.820 62.100 0.243 0.000 0.993 324 T CB 1.637 70.633 68.868 0.213 0.000 0.939 324 T HN 0.485 nan 8.240 nan 0.000 0.449 325 E N 1.642 121.997 120.200 0.259 0.000 2.113 325 E HA 0.387 4.738 4.350 0.003 0.000 0.273 325 E C 0.813 177.474 176.600 0.101 0.000 0.924 325 E CA -0.610 55.885 56.400 0.158 0.000 0.764 325 E CB 0.813 30.567 29.700 0.090 0.000 1.104 325 E HN 0.647 nan 8.360 nan 0.000 0.406 326 T N 0.501 115.082 114.554 0.046 0.000 3.044 326 T HA 0.149 4.500 4.350 0.003 0.000 0.260 326 T C 0.994 175.661 174.700 -0.055 0.000 1.019 326 T CA 0.412 62.519 62.100 0.012 0.000 0.921 326 T CB 0.188 69.062 68.868 0.010 0.000 1.053 326 T HN 0.208 nan 8.240 nan 0.000 0.533 327 V N -0.266 119.580 119.914 -0.113 0.000 2.521 327 V HA 0.418 4.540 4.120 0.003 0.000 0.239 327 V C 0.049 175.861 176.094 -0.470 0.000 1.053 327 V CA 0.387 62.488 62.300 -0.332 0.000 1.073 327 V CB -0.194 31.368 31.823 -0.436 0.000 0.746 327 V HN 0.428 nan 8.190 nan 0.000 0.476 328 F N 0.650 120.582 119.950 -0.029 0.000 2.434 328 F HA 0.449 4.977 4.527 0.003 0.000 0.367 328 F C 1.089 176.844 175.800 -0.075 0.000 1.093 328 F CA -1.121 56.849 58.000 -0.052 0.000 1.085 328 F CB 0.785 39.740 39.000 -0.075 0.000 1.322 328 F HN 0.036 nan 8.300 nan 0.000 0.452 329 E N 0.765 121.050 120.200 0.140 0.000 2.409 329 E HA -0.092 4.260 4.350 0.003 0.000 0.198 329 E C 0.463 177.152 176.600 0.149 0.000 1.024 329 E CA 0.660 57.136 56.400 0.126 0.000 0.861 329 E CB 0.083 29.853 29.700 0.116 0.000 0.788 329 E HN 0.429 nan 8.360 nan 0.000 0.521 330 N N 0.784 119.539 118.700 0.093 0.000 2.328 330 N HA 0.034 4.776 4.740 0.003 0.000 0.247 330 N C -0.256 175.240 175.510 -0.023 0.000 1.165 330 N CA 0.032 53.140 53.050 0.098 0.000 0.873 330 N CB 0.479 39.012 38.487 0.076 0.000 1.125 330 N HN -0.044 nan 8.380 nan 0.000 0.513 331 R N 0.662 121.009 120.500 -0.256 0.000 3.657 331 R HA 0.204 4.545 4.340 0.003 0.000 0.220 331 R C -0.672 175.342 176.300 -0.477 0.000 1.548 331 R CA -0.006 55.920 56.100 -0.290 0.000 1.465 331 R CB -0.492 29.684 30.300 -0.207 0.000 1.330 331 R HN -0.055 nan 8.270 nan 0.000 0.707 332 F N 0.334 120.299 119.950 0.026 0.000 2.859 332 F HA 0.184 4.712 4.527 0.001 0.000 0.324 332 F C 1.257 176.854 175.800 -0.339 0.000 1.158 332 F CA -0.378 57.488 58.000 -0.224 0.000 1.147 332 F CB 0.367 39.280 39.000 -0.145 0.000 1.137 332 F HN 0.224 nan 8.300 nan 0.000 0.516 333 M N -0.275 119.330 119.600 0.008 0.000 2.267 333 M HA -0.212 4.270 4.480 0.003 0.000 0.263 333 M C 2.207 178.501 176.300 -0.009 0.000 1.063 333 M CA 1.935 57.236 55.300 0.003 0.000 1.090 333 M CB -0.766 31.844 32.600 0.016 0.000 1.392 333 M HN 0.453 nan 8.290 nan 0.000 0.422 334 H N -1.528 117.579 119.070 0.062 0.000 2.421 334 H HA -0.048 4.511 4.556 0.004 0.000 0.298 334 H C 1.855 177.226 175.328 0.073 0.000 1.087 334 H CA 1.166 57.247 56.048 0.054 0.000 1.330 334 H CB -1.004 28.792 29.762 0.056 0.000 1.388 334 H HN 0.110 nan 8.280 nan 0.000 0.526 335 V N 1.808 121.548 119.914 -0.289 0.000 2.233 335 V HA -0.190 3.932 4.120 0.003 0.000 0.247 335 V C -0.232 175.844 176.094 -0.031 0.000 1.050 335 V CA 2.201 64.428 62.300 -0.120 0.000 1.010 335 V CB -1.291 30.438 31.823 -0.157 0.000 0.637 335 V HN 0.456 nan 8.190 nan 0.000 0.444 336 P HA -0.145 nan 4.420 nan 0.000 0.216 336 P C 1.544 178.850 177.300 0.011 0.000 1.150 336 P CA 1.309 64.406 63.100 -0.005 0.000 0.843 336 P CB -0.063 31.635 31.700 -0.004 0.000 0.787 337 E N -0.192 120.020 120.200 0.020 0.000 2.051 337 E HA -0.106 4.246 4.350 0.003 0.000 0.192 337 E C 2.192 178.810 176.600 0.030 0.000 0.991 337 E CA 0.981 57.398 56.400 0.029 0.000 0.799 337 E CB -1.036 28.690 29.700 0.043 0.000 0.748 337 E HN 0.318 nan 8.360 nan 0.000 0.449 338 L N 1.030 122.278 121.223 0.041 0.000 2.187 338 L HA -0.148 4.193 4.340 0.003 0.000 0.213 338 L C 2.449 179.326 176.870 0.012 0.000 1.100 338 L CA 0.734 55.595 54.840 0.034 0.000 0.765 338 L CB -0.312 41.781 42.059 0.058 0.000 0.904 338 L HN 0.021 nan 8.230 nan 0.000 0.437 339 S N -0.508 115.201 115.700 0.015 0.000 2.402 339 S HA -0.087 4.385 4.470 0.003 0.000 0.229 339 S C 1.975 176.581 174.600 0.010 0.000 1.021 339 S CA 0.813 59.021 58.200 0.014 0.000 0.974 339 S CB -0.106 63.110 63.200 0.026 0.000 0.800 339 S HN 0.394 nan 8.310 nan 0.000 0.484 340 R N 0.670 121.177 120.500 0.011 0.000 2.152 340 R HA 0.072 4.413 4.340 0.003 0.000 0.232 340 R C 1.366 177.668 176.300 0.003 0.000 1.117 340 R CA 0.974 57.080 56.100 0.011 0.000 0.981 340 R CB -0.286 30.022 30.300 0.014 0.000 0.870 340 R HN 0.444 nan 8.270 nan 0.000 0.451 341 M N -0.592 119.006 119.600 -0.004 0.000 2.453 341 M HA 0.198 4.680 4.480 0.003 0.000 0.239 341 M C 0.592 176.869 176.300 -0.039 0.000 1.151 341 M CA 0.295 55.587 55.300 -0.014 0.000 0.989 341 M CB 1.298 33.892 32.600 -0.009 0.000 1.548 341 M HN 0.382 nan 8.290 nan 0.000 0.479 342 G N 0.711 109.480 108.800 -0.051 0.000 2.157 342 G HA2 -0.186 3.776 3.960 0.003 0.000 0.239 342 G HA3 -0.186 3.776 3.960 0.003 0.000 0.239 342 G C 0.189 174.935 174.900 -0.257 0.000 0.982 342 G CA -0.033 44.998 45.100 -0.114 0.000 0.650 342 G HN 0.669 nan 8.290 nan 0.000 0.527 343 A N 0.356 123.081 122.820 -0.159 0.000 2.386 343 A HA 0.609 4.931 4.320 0.003 0.000 0.248 343 A C 0.112 177.614 177.584 -0.137 0.000 1.082 343 A CA -0.007 51.932 52.037 -0.164 0.000 0.789 343 A CB 0.220 19.196 19.000 -0.039 0.000 1.025 343 A HN 0.502 nan 8.150 nan 0.000 0.490 344 H N 0.290 119.399 119.070 0.065 0.000 2.685 344 H HA 0.652 5.209 4.556 0.002 0.000 0.307 344 H C -0.143 175.263 175.328 0.129 0.000 1.017 344 H CA 0.217 56.322 56.048 0.095 0.000 1.237 344 H CB 1.040 30.873 29.762 0.118 0.000 1.409 344 H HN 0.881 nan 8.280 nan 0.000 0.488 345 A N 3.309 126.254 122.820 0.208 0.000 2.572 345 A HA 0.602 4.923 4.320 0.003 0.000 0.295 345 A C -0.786 176.841 177.584 0.071 0.000 1.072 345 A CA -0.933 51.172 52.037 0.113 0.000 0.691 345 A CB 2.195 21.216 19.000 0.035 0.000 1.291 345 A HN 0.613 nan 8.150 nan 0.000 0.404 346 E N 1.401 121.617 120.200 0.028 0.000 2.312 346 E HA 0.651 5.003 4.350 0.003 0.000 0.267 346 E C -1.392 175.143 176.600 -0.109 0.000 0.894 346 E CA -0.647 55.740 56.400 -0.021 0.000 0.773 346 E CB 1.983 31.691 29.700 0.013 0.000 1.241 346 E HN 0.495 nan 8.360 nan 0.000 0.432 347 I N 1.594 122.076 120.570 -0.147 0.000 2.330 347 I HA 0.180 4.352 4.170 0.003 0.000 0.289 347 I C -0.214 175.800 176.117 -0.171 0.000 1.001 347 I CA -0.664 60.486 61.300 -0.250 0.000 1.193 347 I CB 1.246 39.057 38.000 -0.316 0.000 1.345 347 I HN 0.243 nan 8.210 nan 0.000 0.461 348 E N 5.162 125.260 120.200 -0.169 0.000 2.102 348 E HA 0.346 4.698 4.350 0.003 0.000 0.263 348 E C 0.155 176.695 176.600 -0.099 0.000 0.894 348 E CA -0.059 56.274 56.400 -0.112 0.000 0.746 348 E CB 1.669 31.308 29.700 -0.102 0.000 1.129 348 E HN 0.754 nan 8.360 nan 0.000 0.416 349 S N 3.851 119.514 115.700 -0.063 0.000 4.139 349 S HA -0.350 4.121 4.470 0.003 0.000 0.603 349 S C 0.646 175.252 174.600 0.011 0.000 1.897 349 S CA 2.101 60.290 58.200 -0.018 0.000 4.241 349 S CB -1.095 62.097 63.200 -0.015 0.000 0.221 349 S HN 0.819 nan 8.310 nan 0.000 0.488 350 N N 0.443 119.179 118.700 0.060 0.000 2.321 350 N HA 0.388 5.129 4.740 0.003 0.000 0.242 350 N C -0.636 174.986 175.510 0.187 0.000 1.141 350 N CA 0.090 53.267 53.050 0.211 0.000 0.864 350 N CB 0.940 39.559 38.487 0.220 0.000 1.100 350 N HN 0.305 nan 8.380 nan 0.000 0.510 351 T N 0.297 114.825 114.554 -0.043 0.000 2.848 351 T HA 0.268 4.620 4.350 0.003 0.000 0.285 351 T C -1.030 173.514 174.700 -0.260 0.000 0.995 351 T CA -0.665 61.403 62.100 -0.053 0.000 0.970 351 T CB 2.309 71.138 68.868 -0.066 0.000 0.976 351 T HN 0.026 nan 8.240 nan 0.000 0.441 352 V N 5.651 125.414 119.914 -0.251 0.000 2.407 352 V HA 0.575 4.697 4.120 0.003 0.000 0.278 352 V C -0.589 175.468 176.094 -0.062 0.000 1.037 352 V CA -0.759 61.387 62.300 -0.257 0.000 0.900 352 V CB 0.352 32.012 31.823 -0.271 0.000 0.983 352 V HN 0.799 nan 8.190 nan 0.000 0.459 353 I N 7.129 127.646 120.570 -0.089 0.000 2.312 353 I HA 0.383 4.554 4.170 0.003 0.000 0.290 353 I C -0.310 175.679 176.117 -0.214 0.000 1.008 353 I CA -0.263 60.980 61.300 -0.094 0.000 1.226 353 I CB 0.956 38.902 38.000 -0.090 0.000 1.371 353 I HN 0.501 nan 8.210 nan 0.000 0.468 354 C N 5.408 124.562 119.300 -0.243 0.000 2.329 354 C HA 0.447 4.909 4.460 0.003 0.000 0.329 354 C C 0.019 174.772 174.990 -0.395 0.000 1.275 354 C CA -0.623 58.264 59.018 -0.218 0.000 1.726 354 C CB 0.270 27.979 27.740 -0.053 0.000 2.291 354 C HN 0.622 nan 8.230 nan 0.000 0.514 355 H N 1.467 120.591 119.070 0.089 0.000 2.718 355 H HA 0.302 4.859 4.556 0.002 0.000 0.295 355 H C 0.535 175.926 175.328 0.105 0.000 1.051 355 H CA -0.066 56.038 56.048 0.094 0.000 1.260 355 H CB 1.130 30.949 29.762 0.095 0.000 1.403 355 H HN 0.942 nan 8.280 nan 0.000 0.488 356 G N 2.527 111.413 108.800 0.144 0.000 2.272 356 G HA2 0.251 4.213 3.960 0.003 0.000 0.247 356 G HA3 0.251 4.213 3.960 0.003 0.000 0.247 356 G C 0.637 175.598 174.900 0.101 0.000 1.272 356 G CA -0.194 44.961 45.100 0.093 0.000 0.921 356 G HN 0.467 nan 8.290 nan 0.000 0.495 357 V N 0.482 120.427 119.914 0.053 0.000 2.975 357 V HA 0.548 4.670 4.120 0.003 0.000 0.318 357 V C 1.035 177.136 176.094 0.012 0.000 1.077 357 V CA -0.701 61.617 62.300 0.031 0.000 1.000 357 V CB 2.107 33.899 31.823 -0.053 0.000 1.066 357 V HN 0.634 nan 8.190 nan 0.000 0.452 358 E N 1.267 121.475 120.200 0.013 0.000 2.072 358 E HA 0.007 4.359 4.350 0.003 0.000 0.190 358 E C 0.361 176.959 176.600 -0.003 0.000 0.982 358 E CA 1.376 57.782 56.400 0.010 0.000 0.803 358 E CB 0.237 29.946 29.700 0.015 0.000 0.755 358 E HN 0.878 nan 8.360 nan 0.000 0.453 359 K N -0.783 119.610 120.400 -0.012 0.000 2.562 359 K HA 0.370 4.692 4.320 0.003 0.000 0.267 359 K C -0.786 175.795 176.600 -0.032 0.000 0.938 359 K CA -0.634 55.642 56.287 -0.019 0.000 0.840 359 K CB 0.983 33.476 32.500 -0.011 0.000 1.390 359 K HN -0.159 nan 8.250 nan 0.000 0.428 360 L N 1.111 122.314 121.223 -0.032 0.000 2.416 360 L HA 0.472 4.814 4.340 0.003 0.000 0.262 360 L C -0.187 176.668 176.870 -0.026 0.000 1.093 360 L CA -0.955 53.862 54.840 -0.038 0.000 0.801 360 L CB 1.764 43.803 42.059 -0.034 0.000 1.191 360 L HN 0.720 nan 8.230 nan 0.000 0.459 361 S N -0.486 115.200 115.700 -0.024 0.000 2.482 361 S HA 0.529 5.000 4.470 0.003 0.000 0.303 361 S C 0.130 174.725 174.600 -0.008 0.000 1.091 361 S CA -0.773 57.419 58.200 -0.013 0.000 1.057 361 S CB 1.658 64.851 63.200 -0.011 0.000 1.031 361 S HN 0.800 nan 8.310 nan 0.000 0.485 362 G N 1.181 109.979 108.800 -0.003 0.000 2.484 362 G HA2 0.498 4.460 3.960 0.003 0.000 0.235 362 G HA3 0.498 4.460 3.960 0.003 0.000 0.235 362 G C -0.158 174.746 174.900 0.006 0.000 1.282 362 G CA 0.212 45.313 45.100 0.002 0.000 0.857 362 G HN 1.116 nan 8.290 nan 0.000 0.571 363 A N 1.450 124.276 122.820 0.010 0.000 2.540 363 A HA 0.655 4.976 4.320 0.003 0.000 0.291 363 A C -0.711 176.884 177.584 0.019 0.000 1.083 363 A CA -0.796 51.249 52.037 0.013 0.000 0.650 363 A CB 0.749 19.756 19.000 0.011 0.000 1.292 363 A HN 0.683 nan 8.150 nan 0.000 0.435 364 Q N 0.342 120.154 119.800 0.020 0.000 2.279 364 Q HA 0.518 4.860 4.340 0.003 0.000 0.256 364 Q C -0.200 175.815 176.000 0.024 0.000 0.937 364 Q CA -0.529 55.288 55.803 0.023 0.000 0.933 364 Q CB 1.471 30.222 28.738 0.022 0.000 1.189 364 Q HN 0.998 nan 8.270 nan 0.000 0.417 365 V N -0.427 119.504 119.914 0.028 0.000 3.040 365 V HA 0.673 4.794 4.120 0.003 0.000 0.312 365 V C -0.795 175.314 176.094 0.026 0.000 1.115 365 V CA -1.248 61.068 62.300 0.027 0.000 0.998 365 V CB 2.257 34.097 31.823 0.029 0.000 1.042 365 V HN 0.852 nan 8.190 nan 0.000 0.433 366 M N 2.923 122.536 119.600 0.022 0.000 2.181 366 M HA 0.790 5.272 4.480 0.003 0.000 0.323 366 M C -0.051 176.250 176.300 0.002 0.000 1.004 366 M CA -0.566 54.744 55.300 0.017 0.000 0.941 366 M CB 1.393 34.006 32.600 0.022 0.000 1.579 366 M HN 1.205 nan 8.290 nan 0.000 0.427 367 A N 2.979 125.795 122.820 -0.006 0.000 2.371 367 A HA 0.553 4.875 4.320 0.003 0.000 0.257 367 A C 0.698 178.197 177.584 -0.142 0.000 1.089 367 A CA 0.203 52.213 52.037 -0.044 0.000 0.794 367 A CB 0.131 19.116 19.000 -0.025 0.000 1.029 367 A HN 0.967 nan 8.150 nan 0.000 0.488 368 T N -2.296 112.054 114.554 -0.340 0.000 3.073 368 T HA 0.181 4.532 4.350 0.003 0.000 0.264 368 T C -0.220 173.976 174.700 -0.841 0.000 0.893 368 T CA 0.438 62.112 62.100 -0.711 0.000 0.863 368 T CB 0.026 68.710 68.868 -0.306 0.000 1.247 368 T HN 0.603 nan 8.240 nan 0.000 0.546 369 D N 1.070 121.214 120.400 -0.426 0.000 2.492 369 D HA 0.316 4.958 4.640 0.003 0.000 0.248 369 D C 1.052 177.289 176.300 -0.106 0.000 1.101 369 D CA -0.722 53.130 54.000 -0.248 0.000 0.840 369 D CB 2.076 42.788 40.800 -0.147 0.000 1.209 369 D HN -0.029 nan 8.370 nan 0.000 0.524 370 L N 4.563 125.755 121.223 -0.053 0.000 2.123 370 L HA -0.219 4.123 4.340 0.003 0.000 0.217 370 L C 1.860 178.776 176.870 0.076 0.000 1.081 370 L CA 1.913 56.773 54.840 0.034 0.000 0.772 370 L CB -0.053 42.006 42.059 -0.000 0.000 0.890 370 L HN 0.429 nan 8.230 nan 0.000 0.437 371 R N -2.223 118.302 120.500 0.042 0.000 2.194 371 R HA 0.327 4.669 4.340 0.003 0.000 0.194 371 R C 2.053 178.427 176.300 0.123 0.000 0.985 371 R CA 0.943 57.121 56.100 0.131 0.000 1.104 371 R CB -0.961 29.350 30.300 0.019 0.000 1.092 371 R HN 0.345 nan 8.270 nan 0.000 0.555 372 A N 1.035 123.855 122.820 -0.000 0.000 1.933 372 A HA -0.104 4.218 4.320 0.003 0.000 0.218 372 A C 2.091 179.628 177.584 -0.078 0.000 1.175 372 A CA 1.828 53.812 52.037 -0.088 0.000 0.628 372 A CB -0.446 18.471 19.000 -0.138 0.000 0.814 372 A HN 0.218 nan 8.150 nan 0.000 0.444 373 S N -0.225 115.457 115.700 -0.030 0.000 2.474 373 S HA 0.068 4.540 4.470 0.003 0.000 0.235 373 S C 2.085 176.665 174.600 -0.035 0.000 0.997 373 S CA 0.739 58.926 58.200 -0.022 0.000 0.949 373 S CB -0.339 62.843 63.200 -0.030 0.000 0.766 373 S HN 0.787 nan 8.310 nan 0.000 0.517 374 A N 1.926 124.706 122.820 -0.066 0.000 2.032 374 A HA -0.154 4.168 4.320 0.003 0.000 0.221 374 A C 2.298 179.778 177.584 -0.173 0.000 1.165 374 A CA 1.877 53.784 52.037 -0.217 0.000 0.645 374 A CB -0.900 17.799 19.000 -0.501 0.000 0.807 374 A HN 0.646 nan 8.150 nan 0.000 0.453 375 S N -0.139 115.492 115.700 -0.114 0.000 2.423 375 S HA -0.062 4.410 4.470 0.003 0.000 0.231 375 S C 1.785 176.356 174.600 -0.049 0.000 1.014 375 S CA 1.274 59.421 58.200 -0.089 0.000 0.965 375 S CB -0.659 62.495 63.200 -0.078 0.000 0.785 375 S HN 0.504 nan 8.310 nan 0.000 0.495 376 L N 0.909 122.118 121.223 -0.024 0.000 2.093 376 L HA -0.022 4.320 4.340 0.003 0.000 0.208 376 L C 2.675 179.540 176.870 -0.009 0.000 1.085 376 L CA 0.881 55.722 54.840 0.003 0.000 0.755 376 L CB -0.750 41.324 42.059 0.025 0.000 0.904 376 L HN 0.252 nan 8.230 nan 0.000 0.435 377 V N -0.228 119.668 119.914 -0.030 0.000 2.307 377 V HA -0.269 3.853 4.120 0.003 0.000 0.245 377 V C 2.448 178.487 176.094 -0.092 0.000 1.045 377 V CA 1.353 63.621 62.300 -0.054 0.000 1.024 377 V CB -0.421 31.342 31.823 -0.100 0.000 0.651 377 V HN 0.225 nan 8.190 nan 0.000 0.449 378 L N 0.626 121.780 121.223 -0.115 0.000 2.042 378 L HA -0.174 4.168 4.340 0.003 0.000 0.210 378 L C 2.633 179.462 176.870 -0.069 0.000 1.076 378 L CA 2.336 57.111 54.840 -0.108 0.000 0.749 378 L CB -1.233 40.748 42.059 -0.130 0.000 0.893 378 L HN 0.302 nan 8.230 nan 0.000 0.432 379 A N -0.603 122.187 122.820 -0.050 0.000 1.908 379 A HA -0.155 4.167 4.320 0.003 0.000 0.218 379 A C 2.446 180.013 177.584 -0.028 0.000 1.181 379 A CA 1.790 53.808 52.037 -0.031 0.000 0.627 379 A CB -1.456 17.536 19.000 -0.013 0.000 0.818 379 A HN 0.456 nan 8.150 nan 0.000 0.445 380 G N -0.818 107.966 108.800 -0.027 0.000 2.469 380 G HA2 -0.316 3.646 3.960 0.003 0.000 0.219 380 G HA3 -0.316 3.646 3.960 0.003 0.000 0.219 380 G C 1.571 176.453 174.900 -0.031 0.000 1.150 380 G CA 1.357 46.445 45.100 -0.021 0.000 0.763 380 G HN 0.543 nan 8.290 nan 0.000 0.561 381 C N 0.730 120.002 119.300 -0.046 0.000 2.422 381 C HA 0.008 4.470 4.460 0.003 0.000 0.279 381 C C 2.625 177.595 174.990 -0.033 0.000 1.305 381 C CA 0.922 59.913 59.018 -0.045 0.000 1.757 381 C CB -0.967 26.740 27.740 -0.054 0.000 1.962 381 C HN 0.666 nan 8.230 nan 0.000 0.499 382 I N -1.337 119.214 120.570 -0.032 0.000 4.057 382 I HA 0.392 4.564 4.170 0.003 0.000 0.334 382 I C 1.029 177.133 176.117 -0.022 0.000 1.308 382 I CA -0.126 61.158 61.300 -0.026 0.000 1.125 382 I CB -0.375 37.608 38.000 -0.029 0.000 1.034 382 I HN 0.071 nan 8.210 nan 0.000 0.401 383 A N 1.740 124.547 122.820 -0.020 0.000 2.313 383 A HA 0.308 4.630 4.320 0.003 0.000 0.261 383 A C -0.054 177.522 177.584 -0.013 0.000 1.090 383 A CA -0.204 51.823 52.037 -0.017 0.000 0.807 383 A CB 0.318 19.309 19.000 -0.014 0.000 1.055 383 A HN 0.410 nan 8.150 nan 0.000 0.492 384 E N 0.069 120.263 120.200 -0.011 0.000 2.070 384 E HA 0.470 4.822 4.350 0.003 0.000 0.282 384 E C 0.696 177.293 176.600 -0.004 0.000 1.104 384 E CA 1.368 57.764 56.400 -0.007 0.000 0.876 384 E CB -0.315 29.381 29.700 -0.006 0.000 1.055 384 E HN 1.489 nan 8.360 nan 0.000 0.401 385 G N 3.134 111.932 108.800 -0.003 0.000 2.443 385 G HA2 -0.168 3.794 3.960 0.003 0.000 0.209 385 G HA3 -0.168 3.794 3.960 0.003 0.000 0.209 385 G C -0.551 174.350 174.900 0.002 0.000 1.176 385 G CA -0.343 44.757 45.100 -0.000 0.000 1.074 385 G HN 0.555 nan 8.290 nan 0.000 0.577 386 T N 1.537 116.094 114.554 0.006 0.000 2.779 386 T HA 0.668 5.019 4.350 0.003 0.000 0.280 386 T C -0.251 174.457 174.700 0.014 0.000 0.987 386 T CA 0.256 62.362 62.100 0.010 0.000 0.966 386 T CB 1.491 70.367 68.868 0.013 0.000 0.933 386 T HN 0.703 nan 8.240 nan 0.000 0.442 387 T N 2.902 117.467 114.554 0.018 0.000 2.797 387 T HA 0.517 4.869 4.350 0.003 0.000 0.279 387 T C -0.286 174.439 174.700 0.042 0.000 0.991 387 T CA -0.525 61.589 62.100 0.024 0.000 0.979 387 T CB 1.223 70.103 68.868 0.019 0.000 0.943 387 T HN 0.307 nan 8.240 nan 0.000 0.444 388 V N 4.061 124.001 119.914 0.044 0.000 2.357 388 V HA 0.329 4.450 4.120 0.003 0.000 0.284 388 V C -0.077 176.053 176.094 0.060 0.000 1.018 388 V CA -0.766 61.569 62.300 0.057 0.000 0.841 388 V CB 1.560 33.409 31.823 0.043 0.000 0.991 388 V HN 0.721 nan 8.190 nan 0.000 0.437 389 V N 4.238 124.207 119.914 0.091 0.000 2.320 389 V HA 0.249 4.371 4.120 0.003 0.000 0.265 389 V C 0.211 176.323 176.094 0.029 0.000 1.048 389 V CA -0.404 61.942 62.300 0.077 0.000 0.865 389 V CB 1.107 33.011 31.823 0.136 0.000 1.043 389 V HN 0.851 nan 8.190 nan 0.000 0.474 390 D N 3.897 124.307 120.400 0.016 0.000 2.372 390 D HA 0.236 4.878 4.640 0.003 0.000 0.243 390 D C 0.902 177.191 176.300 -0.017 0.000 1.121 390 D CA -0.058 53.943 54.000 0.002 0.000 0.898 390 D CB 0.438 41.251 40.800 0.022 0.000 1.202 390 D HN 0.551 nan 8.370 nan 0.000 0.428 391 R N 2.014 122.503 120.500 -0.018 0.000 3.527 391 R HA -0.147 4.195 4.340 0.003 0.000 0.288 391 R C 0.994 177.156 176.300 -0.231 0.000 1.146 391 R CA 0.714 56.798 56.100 -0.026 0.000 0.778 391 R CB -2.060 28.255 30.300 0.024 0.000 1.289 391 R HN 0.647 nan 8.270 nan 0.000 0.454 392 I N -1.238 119.211 120.570 -0.201 0.000 3.334 392 I HA -0.133 4.038 4.170 0.003 0.000 0.282 392 I C 1.758 177.748 176.117 -0.212 0.000 1.313 392 I CA 0.647 61.795 61.300 -0.254 0.000 1.396 392 I CB -0.569 37.120 38.000 -0.519 0.000 1.054 392 I HN 0.372 nan 8.210 nan 0.000 0.495 393 Y N 0.616 120.822 120.300 -0.156 0.000 2.256 393 Y HA -0.243 4.308 4.550 0.002 0.000 0.288 393 Y C 2.452 178.283 175.900 -0.116 0.000 1.155 393 Y CA 1.319 59.325 58.100 -0.156 0.000 1.203 393 Y CB -1.547 36.790 38.460 -0.205 0.000 0.980 393 Y HN 0.159 nan 8.280 nan 0.000 0.530 394 H N 0.836 119.553 119.070 -0.589 0.000 2.289 394 H HA -0.172 4.386 4.556 0.002 0.000 0.296 394 H C 2.330 177.616 175.328 -0.069 0.000 1.091 394 H CA 2.247 58.116 56.048 -0.297 0.000 1.274 394 H CB -0.438 29.099 29.762 -0.374 0.000 1.364 394 H HN 0.468 nan 8.280 nan 0.000 0.490 395 I N 0.926 121.544 120.570 0.080 0.000 2.361 395 I HA -0.209 3.963 4.170 0.003 0.000 0.251 395 I C 1.821 178.063 176.117 0.208 0.000 1.133 395 I CA 0.969 62.374 61.300 0.177 0.000 1.413 395 I CB -0.154 37.942 38.000 0.159 0.000 1.073 395 I HN 0.069 nan 8.210 nan 0.000 0.424 396 D N 0.849 121.324 120.400 0.126 0.000 2.263 396 D HA -0.132 4.510 4.640 0.003 0.000 0.208 396 D C 2.221 178.590 176.300 0.114 0.000 0.971 396 D CA 0.922 54.998 54.000 0.126 0.000 0.867 396 D CB -0.153 40.700 40.800 0.089 0.000 0.929 396 D HN 0.343 nan 8.370 nan 0.000 0.492 397 R N -0.341 120.222 120.500 0.105 0.000 2.189 397 R HA 0.064 4.406 4.340 0.003 0.000 0.218 397 R C 2.012 178.338 176.300 0.042 0.000 1.074 397 R CA 1.044 57.190 56.100 0.076 0.000 0.991 397 R CB 0.093 30.441 30.300 0.080 0.000 0.883 397 R HN 0.129 nan 8.270 nan 0.000 0.457 398 G N -1.304 107.528 108.800 0.053 0.000 2.748 398 G HA2 0.071 4.033 3.960 0.003 0.000 0.204 398 G HA3 0.071 4.033 3.960 0.003 0.000 0.204 398 G C -0.180 174.523 174.900 -0.328 0.000 1.095 398 G CA -0.094 44.932 45.100 -0.124 0.000 0.775 398 G HN 0.074 nan 8.290 nan 0.000 0.531 399 Y N 0.035 120.368 120.300 0.054 0.000 2.442 399 Y HA 0.446 4.997 4.550 0.002 0.000 0.344 399 Y C -0.227 175.725 175.900 0.087 0.000 0.976 399 Y CA -1.153 56.987 58.100 0.067 0.000 1.040 399 Y CB 2.029 40.523 38.460 0.056 0.000 1.228 399 Y HN -0.032 nan 8.280 nan 0.000 0.451 400 E N 4.346 124.682 120.200 0.227 0.000 2.029 400 E HA 0.190 4.542 4.350 0.003 0.000 0.276 400 E C -0.480 176.230 176.600 0.183 0.000 1.163 400 E CA -0.252 56.248 56.400 0.166 0.000 0.909 400 E CB 0.104 29.873 29.700 0.117 0.000 1.046 400 E HN 0.656 nan 8.360 nan 0.000 0.406 401 R N 3.592 124.195 120.500 0.172 0.000 3.146 401 R HA -0.219 4.122 4.340 0.003 0.000 0.250 401 R C 0.977 177.373 176.300 0.160 0.000 0.912 401 R CA 0.415 56.608 56.100 0.156 0.000 0.633 401 R CB -1.846 28.520 30.300 0.109 0.000 1.180 401 R HN 0.759 nan 8.270 nan 0.000 0.464 402 I N 1.310 121.989 120.570 0.181 0.000 2.493 402 I HA -0.247 3.924 4.170 0.003 0.000 0.254 402 I C 2.542 178.669 176.117 0.018 0.000 1.160 402 I CA 1.788 63.166 61.300 0.129 0.000 1.445 402 I CB -0.008 37.992 38.000 0.000 0.000 1.086 402 I HN 0.470 nan 8.210 nan 0.000 0.433 403 E N 0.362 120.528 120.200 -0.057 0.000 2.152 403 E HA -0.249 4.103 4.350 0.003 0.000 0.192 403 E C 1.168 177.729 176.600 -0.064 0.000 0.983 403 E CA 1.263 57.550 56.400 -0.189 0.000 0.818 403 E CB -0.454 29.093 29.700 -0.254 0.000 0.758 403 E HN 0.488 nan 8.360 nan 0.000 0.467 404 D N 1.857 122.258 120.400 0.003 0.000 2.097 404 D HA -0.088 4.554 4.640 0.003 0.000 0.197 404 D C 1.924 178.215 176.300 -0.015 0.000 0.984 404 D CA 1.270 55.272 54.000 0.002 0.000 0.826 404 D CB -0.126 40.687 40.800 0.021 0.000 0.973 404 D HN 0.284 nan 8.370 nan 0.000 0.460 405 K N 0.357 120.759 120.400 0.004 0.000 2.097 405 K HA -0.022 4.300 4.320 0.003 0.000 0.205 405 K C 2.361 178.935 176.600 -0.044 0.000 1.050 405 K CA 0.498 56.745 56.287 -0.067 0.000 0.938 405 K CB -0.111 32.318 32.500 -0.119 0.000 0.718 405 K HN 0.141 nan 8.250 nan 0.000 0.442 406 L N 0.535 121.790 121.223 0.053 0.000 2.093 406 L HA -0.153 4.189 4.340 0.003 0.000 0.208 406 L C 2.735 179.591 176.870 -0.024 0.000 1.085 406 L CA 1.064 55.931 54.840 0.044 0.000 0.755 406 L CB -0.305 41.748 42.059 -0.009 0.000 0.904 406 L HN 0.161 nan 8.230 nan 0.000 0.435 407 R N 0.481 120.954 120.500 -0.044 0.000 2.081 407 R HA -0.139 4.203 4.340 0.003 0.000 0.235 407 R C 2.161 178.437 176.300 -0.040 0.000 1.131 407 R CA 1.398 57.471 56.100 -0.044 0.000 0.960 407 R CB -0.271 30.005 30.300 -0.041 0.000 0.856 407 R HN 0.310 nan 8.270 nan 0.000 0.436 408 A N 0.074 122.866 122.820 -0.047 0.000 2.248 408 A HA -0.010 4.312 4.320 0.003 0.000 0.210 408 A C 1.592 179.140 177.584 -0.060 0.000 1.174 408 A CA 0.790 52.794 52.037 -0.055 0.000 0.750 408 A CB -0.212 18.747 19.000 -0.069 0.000 0.780 408 A HN 0.372 nan 8.150 nan 0.000 0.478 409 L N -2.145 119.047 121.223 -0.051 0.000 2.693 409 L HA 0.319 4.661 4.340 0.003 0.000 0.235 409 L C 1.458 178.311 176.870 -0.029 0.000 1.127 409 L CA 0.553 55.367 54.840 -0.042 0.000 0.914 409 L CB 0.385 42.428 42.059 -0.028 0.000 1.193 409 L HN 0.496 nan 8.230 nan 0.000 0.502 410 G N 0.035 108.817 108.800 -0.030 0.000 2.184 410 G HA2 -0.191 3.771 3.960 0.003 0.000 0.206 410 G HA3 -0.191 3.771 3.960 0.003 0.000 0.206 410 G C 0.359 175.243 174.900 -0.028 0.000 0.995 410 G CA -0.171 44.913 45.100 -0.027 0.000 0.651 410 G HN 0.382 nan 8.290 nan 0.000 0.511 411 A N 0.151 122.951 122.820 -0.033 0.000 2.462 411 A HA 0.560 4.882 4.320 0.003 0.000 0.243 411 A C 0.501 178.058 177.584 -0.045 0.000 1.076 411 A CA 0.267 52.278 52.037 -0.043 0.000 0.773 411 A CB 0.342 19.306 19.000 -0.060 0.000 1.010 411 A HN 0.529 nan 8.150 nan 0.000 0.493 412 N N 2.072 120.747 118.700 -0.041 0.000 2.558 412 N HA 0.397 5.139 4.740 0.003 0.000 0.233 412 N C -1.110 174.373 175.510 -0.044 0.000 1.038 412 N CA -0.029 53.000 53.050 -0.034 0.000 0.934 412 N CB 0.261 38.736 38.487 -0.021 0.000 1.175 412 N HN 0.678 nan 8.380 nan 0.000 0.512 413 I N 1.507 122.043 120.570 -0.056 0.000 2.827 413 I HA 0.426 4.598 4.170 0.003 0.000 0.298 413 I C -1.553 174.544 176.117 -0.032 0.000 1.235 413 I CA -0.673 60.583 61.300 -0.074 0.000 1.021 413 I CB 2.126 40.008 38.000 -0.197 0.000 1.259 413 I HN 0.467 nan 8.210 nan 0.000 0.427 414 E N 6.295 126.516 120.200 0.035 0.000 2.383 414 E HA 0.421 4.772 4.350 0.003 0.000 0.275 414 E C -1.484 175.257 176.600 0.234 0.000 0.918 414 E CA -1.143 55.314 56.400 0.095 0.000 0.764 414 E CB 2.151 31.892 29.700 0.068 0.000 1.252 414 E HN 0.600 nan 8.360 nan 0.000 0.449 415 R N 2.112 122.764 120.500 0.253 0.000 2.198 415 R HA 0.366 4.708 4.340 0.003 0.000 0.339 415 R C -0.547 175.819 176.300 0.110 0.000 1.020 415 R CA -0.523 55.733 56.100 0.261 0.000 0.864 415 R CB 1.134 31.594 30.300 0.268 0.000 1.105 415 R HN 0.521 nan 8.270 nan 0.000 0.463 416 V N 2.053 122.008 119.914 0.069 0.000 2.994 416 V HA 0.547 4.669 4.120 0.003 0.000 0.318 416 V C -0.394 175.704 176.094 0.007 0.000 1.085 416 V CA -0.786 61.536 62.300 0.037 0.000 0.998 416 V CB 2.124 33.971 31.823 0.040 0.000 1.063 416 V HN 0.710 nan 8.190 nan 0.000 0.447 417 K N 3.007 123.411 120.400 0.007 0.000 2.832 417 K HA 0.358 4.679 4.320 0.003 0.000 0.211 417 K C 0.688 177.287 176.600 -0.002 0.000 1.112 417 K CA 0.309 56.595 56.287 -0.003 0.000 1.108 417 K CB 0.399 32.898 32.500 -0.001 0.000 0.899 417 K HN 0.996 nan 8.250 nan 0.000 0.464 418 G N 0.000 108.801 108.800 0.001 0.000 5.446 418 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 418 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 418 G CA 0.000 45.102 45.100 0.004 0.000 0.502 418 G HN 0.000 nan 8.290 nan 0.000 0.925