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 1ha3_1_A DATA FIRST_RESID 3 DATA SEQUENCE GEFIRTKPHV NVGTIGHVDH GKTTLTAALT FVTAAENPNV EVKDYGDIDK DATA SEQUENCE XXXXXXXXXX XXTAHVEYET AKRHYSHVDC PGHADYIKNM ITGAAQMDGA DATA SEQUENCE ILVVSAADGP MPQTREHILL ARQVGVPYIV VFMNKVDMVD DPELLDLVEM DATA SEQUENCE EVRDLLNQYE FPGDEVPVIR GSALLALEQM HRNPKTRRGE NEWVDKIWEL DATA SEQUENCE LDAIDEYIPT PVRDVDKPFL MPVEDVFTIT GRGTVATGRI ERGKVKVGDE DATA SEQUENCE VEIVGLAPET RKTVVTGVEM HRKTLQEGIA GDNVGVLLRG VSREEVERGQ DATA SEQUENCE VLAKPGSITP HTKFEASVYV LKKEEGGRHT GFFSGYRPQF YFRTTDVTGV DATA SEQUENCE VQLPPGVEMV MPGDNVTFTV ELIKPVALEE GLRFAIREGG RTVGAGVVTK DATA SEQUENCE ILE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 3 G C 0.000 174.924 174.900 0.040 0.000 0.946 3 G CA 0.000 45.116 45.100 0.026 0.000 0.502 4 E N 0.534 120.757 120.200 0.037 0.000 2.221 4 E HA 0.611 4.956 4.350 -0.009 0.000 0.268 4 E C -1.458 175.193 176.600 0.085 0.000 0.933 4 E CA -0.919 55.514 56.400 0.056 0.000 0.809 4 E CB 2.819 32.533 29.700 0.023 0.000 1.190 4 E HN 0.333 nan 8.360 nan 0.000 0.406 5 F N 3.132 123.062 119.950 -0.034 0.000 2.426 5 F HA 0.380 4.902 4.527 -0.009 0.000 0.348 5 F C -1.152 174.610 175.800 -0.063 0.000 1.124 5 F CA -0.937 57.034 58.000 -0.049 0.000 1.008 5 F CB 0.652 39.613 39.000 -0.064 0.000 1.139 5 F HN 0.228 nan 8.300 nan 0.000 0.452 6 I N 6.292 126.562 120.570 -0.499 0.000 2.339 6 I HA 0.335 4.500 4.170 -0.009 0.000 0.290 6 I C 0.133 176.018 176.117 -0.385 0.000 0.994 6 I CA -0.683 60.450 61.300 -0.279 0.000 1.191 6 I CB 1.287 39.161 38.000 -0.210 0.000 1.343 6 I HN 0.622 nan 8.210 nan 0.000 0.458 7 R N 4.292 124.760 120.500 -0.053 0.000 2.370 7 R HA 0.221 4.556 4.340 -0.009 0.000 0.309 7 R C 0.637 176.911 176.300 -0.044 0.000 1.059 7 R CA 0.610 56.729 56.100 0.032 0.000 0.981 7 R CB 0.509 30.871 30.300 0.104 0.000 0.972 7 R HN 0.887 nan 8.270 nan 0.000 0.437 8 T N 0.036 114.556 114.554 -0.056 0.000 3.029 8 T HA 0.260 4.604 4.350 -0.009 0.000 0.256 8 T C 0.153 174.857 174.700 0.006 0.000 0.914 8 T CA -0.297 61.781 62.100 -0.036 0.000 0.880 8 T CB 0.445 69.272 68.868 -0.068 0.000 1.246 8 T HN 0.438 nan 8.240 nan 0.000 0.523 9 K N 1.495 121.917 120.400 0.037 0.000 2.443 9 K HA 0.654 4.968 4.320 -0.009 0.000 0.251 9 K C -3.132 173.513 176.600 0.076 0.000 0.972 9 K CA -2.414 53.907 56.287 0.056 0.000 0.833 9 K CB 1.829 34.375 32.500 0.076 0.000 1.317 9 K HN -0.069 nan 8.250 nan 0.000 0.441 10 P HA -0.011 nan 4.420 nan 0.000 0.268 10 P C -1.234 176.098 177.300 0.053 0.000 1.204 10 P CA 0.041 63.167 63.100 0.044 0.000 0.768 10 P CB 0.336 32.038 31.700 0.003 0.000 0.842 11 H N 2.391 121.470 119.070 0.015 0.000 2.502 11 H HA 0.551 5.102 4.556 -0.009 0.000 0.327 11 H C -0.908 174.408 175.328 -0.019 0.000 1.099 11 H CA -0.289 55.786 56.048 0.044 0.000 1.323 11 H CB 0.593 30.415 29.762 0.100 0.000 1.450 11 H HN 0.047 nan 8.280 nan 0.000 0.502 12 V N 5.205 124.632 119.914 -0.812 0.000 2.841 12 V HA 0.266 4.380 4.120 -0.009 0.000 0.310 12 V C -0.703 175.118 176.094 -0.456 0.000 1.090 12 V CA -1.164 60.839 62.300 -0.495 0.000 0.930 12 V CB 2.224 33.887 31.823 -0.266 0.000 1.014 12 V HN 0.863 nan 8.190 nan 0.000 0.425 13 N N 2.657 121.259 118.700 -0.163 0.000 2.424 13 N HA 0.696 5.430 4.740 -0.009 0.000 0.271 13 N C -0.520 175.009 175.510 0.031 0.000 0.985 13 N CA -0.139 52.903 53.050 -0.013 0.000 0.921 13 N CB 2.475 40.998 38.487 0.061 0.000 1.149 13 N HN 0.645 nan 8.380 nan 0.000 0.492 14 V N -1.171 118.752 119.914 0.015 0.000 3.105 14 V HA 1.056 5.170 4.120 -0.009 0.000 0.311 14 V C 0.224 176.161 176.094 -0.263 0.000 1.287 14 V CA -0.796 61.465 62.300 -0.065 0.000 1.066 14 V CB 1.651 33.455 31.823 -0.033 0.000 1.105 14 V HN 0.679 nan 8.190 nan 0.000 0.462 15 G N -0.319 108.242 108.800 -0.400 0.000 2.506 15 G HA2 0.647 4.601 3.960 -0.009 0.000 0.292 15 G HA3 0.647 4.601 3.960 -0.009 0.000 0.292 15 G C -0.895 173.758 174.900 -0.411 0.000 1.425 15 G CA 0.036 44.758 45.100 -0.630 0.000 0.788 15 G HN 1.492 nan 8.290 nan 0.000 0.490 16 T N -0.814 113.588 114.554 -0.254 0.000 2.797 16 T HA 0.728 5.073 4.350 -0.009 0.000 0.279 16 T C 0.220 174.895 174.700 -0.043 0.000 0.991 16 T CA -0.534 61.539 62.100 -0.046 0.000 0.979 16 T CB 1.284 70.217 68.868 0.108 0.000 0.943 16 T HN 1.146 nan 8.240 nan 0.000 0.444 17 I N -1.127 119.441 120.570 -0.004 0.000 3.206 17 I HA 0.993 5.157 4.170 -0.009 0.000 0.313 17 I C 0.072 176.290 176.117 0.169 0.000 1.103 17 I CA -1.269 60.047 61.300 0.026 0.000 0.985 17 I CB 2.000 39.991 38.000 -0.015 0.000 1.240 17 I HN 1.109 nan 8.210 nan 0.000 0.464 18 G N 0.613 109.649 108.800 0.393 0.000 2.334 18 G HA2 0.082 4.037 3.960 -0.009 0.000 0.566 18 G HA3 0.082 4.037 3.960 -0.009 0.000 0.566 18 G C -1.531 173.379 174.900 0.017 0.000 1.413 18 G CA -0.914 44.295 45.100 0.181 0.000 0.993 18 G HN 1.195 nan 8.290 nan 0.000 0.642 19 H N -0.646 118.233 119.070 -0.317 0.000 2.948 19 H HA 0.343 4.891 4.556 -0.012 0.000 0.351 19 H C 1.234 176.342 175.328 -0.365 0.000 1.079 19 H CA 1.105 56.845 56.048 -0.514 0.000 1.407 19 H CB 1.146 30.381 29.762 -0.878 0.000 1.373 19 H HN 1.017 nan 8.280 nan 0.000 0.605 20 V N 4.404 123.900 119.914 -0.697 0.000 2.644 20 V HA -0.093 4.022 4.120 -0.009 0.000 0.305 20 V C 0.418 176.487 176.094 -0.042 0.000 1.053 20 V CA 1.450 63.578 62.300 -0.286 0.000 1.186 20 V CB -0.271 31.410 31.823 -0.236 0.000 0.895 20 V HN 1.216 nan 8.190 nan 0.000 0.490 21 D N 2.397 122.848 120.400 0.084 0.000 2.911 21 D HA -0.203 4.432 4.640 -0.009 0.000 0.199 21 D C 0.907 177.370 176.300 0.272 0.000 1.041 21 D CA 1.766 55.868 54.000 0.170 0.000 1.013 21 D CB -1.441 39.460 40.800 0.168 0.000 1.093 21 D HN 0.958 nan 8.370 nan 0.000 0.431 22 H N -1.076 118.049 119.070 0.090 0.000 2.547 22 H HA 0.262 4.813 4.556 -0.010 0.000 0.272 22 H C 1.869 177.240 175.328 0.073 0.000 0.989 22 H CA 0.719 56.819 56.048 0.086 0.000 1.214 22 H CB 0.473 30.300 29.762 0.109 0.000 1.389 22 H HN 0.322 nan 8.280 nan 0.000 0.577 23 G N 0.667 109.577 108.800 0.184 0.000 2.155 23 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.130 23 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.130 23 G C 0.912 175.878 174.900 0.111 0.000 1.027 23 G CA 0.020 45.191 45.100 0.118 0.000 0.705 23 G HN 0.247 nan 8.290 nan 0.000 0.496 24 K N -0.065 120.408 120.400 0.121 0.000 2.032 24 K HA -0.084 4.230 4.320 -0.009 0.000 0.209 24 K C 2.484 179.147 176.600 0.105 0.000 1.048 24 K CA 1.988 58.336 56.287 0.102 0.000 0.927 24 K CB -0.292 32.254 32.500 0.077 0.000 0.712 24 K HN 0.303 nan 8.250 nan 0.000 0.441 25 T N 0.612 115.250 114.554 0.140 0.000 2.821 25 T HA -0.084 4.261 4.350 -0.009 0.000 0.267 25 T C 1.921 176.778 174.700 0.262 0.000 1.046 25 T CA 1.564 63.778 62.100 0.189 0.000 1.139 25 T CB -0.252 68.739 68.868 0.206 0.000 0.871 25 T HN 0.271 nan 8.240 nan 0.000 0.454 26 T N 2.396 117.066 114.554 0.194 0.000 2.777 26 T HA 0.012 4.357 4.350 -0.009 0.000 0.266 26 T C 1.863 176.523 174.700 -0.068 0.000 1.040 26 T CA 0.634 62.729 62.100 -0.008 0.000 1.141 26 T CB -0.379 68.363 68.868 -0.210 0.000 0.868 26 T HN 0.119 nan 8.240 nan 0.000 0.444 27 L N 1.282 122.460 121.223 -0.076 0.000 2.093 27 L HA -0.036 4.299 4.340 -0.009 0.000 0.208 27 L C 2.420 179.160 176.870 -0.217 0.000 1.085 27 L CA 1.804 56.525 54.840 -0.198 0.000 0.755 27 L CB -1.287 40.636 42.059 -0.227 0.000 0.904 27 L HN 0.155 nan 8.230 nan 0.000 0.435 28 T N -0.027 114.449 114.554 -0.130 0.000 2.684 28 T HA -0.174 4.170 4.350 -0.009 0.000 0.267 28 T C 1.907 176.504 174.700 -0.172 0.000 1.036 28 T CA 1.472 63.423 62.100 -0.248 0.000 1.148 28 T CB -0.545 68.248 68.868 -0.124 0.000 0.863 28 T HN 0.534 nan 8.240 nan 0.000 0.436 29 A N 1.387 124.193 122.820 -0.023 0.000 1.902 29 A HA 0.181 4.496 4.320 -0.009 0.000 0.217 29 A C 2.653 180.280 177.584 0.072 0.000 1.181 29 A CA 1.803 53.899 52.037 0.099 0.000 0.623 29 A CB -1.108 17.992 19.000 0.166 0.000 0.818 29 A HN 0.504 nan 8.150 nan 0.000 0.443 30 A N -0.199 122.550 122.820 -0.119 0.000 1.902 30 A HA -0.070 4.245 4.320 -0.009 0.000 0.217 30 A C 2.166 179.608 177.584 -0.237 0.000 1.181 30 A CA 1.523 53.445 52.037 -0.192 0.000 0.623 30 A CB -0.633 18.211 19.000 -0.261 0.000 0.818 30 A HN 0.477 nan 8.150 nan 0.000 0.443 31 L N -0.107 120.887 121.223 -0.382 0.000 2.042 31 L HA -0.199 4.136 4.340 -0.009 0.000 0.210 31 L C 3.076 179.607 176.870 -0.565 0.000 1.076 31 L CA 1.944 56.393 54.840 -0.652 0.000 0.749 31 L CB -0.874 40.615 42.059 -0.950 0.000 0.893 31 L HN 0.695 nan 8.230 nan 0.000 0.432 32 T N -3.046 111.335 114.554 -0.287 0.000 2.857 32 T HA -0.146 4.199 4.350 -0.009 0.000 0.266 32 T C 1.663 176.289 174.700 -0.124 0.000 1.048 32 T CA 0.901 62.916 62.100 -0.141 0.000 1.139 32 T CB -0.553 68.276 68.868 -0.065 0.000 0.874 32 T HN 0.084 nan 8.240 nan 0.000 0.455 33 F N 1.384 121.247 119.950 -0.145 0.000 2.128 33 F HA 0.099 4.623 4.527 -0.005 0.000 0.295 33 F C 2.763 178.503 175.800 -0.100 0.000 1.100 33 F CA 0.548 58.497 58.000 -0.084 0.000 1.260 33 F CB -0.753 38.202 39.000 -0.076 0.000 1.009 33 F HN -0.016 nan 8.300 nan 0.000 0.476 34 V N 0.035 119.941 119.914 -0.014 0.000 2.287 34 V HA -0.334 3.781 4.120 -0.009 0.000 0.248 34 V C 2.535 178.568 176.094 -0.101 0.000 1.053 34 V CA 2.491 64.709 62.300 -0.138 0.000 1.027 34 V CB -1.390 30.157 31.823 -0.461 0.000 0.646 34 V HN 0.556 nan 8.190 nan 0.000 0.447 35 T N -1.348 113.076 114.554 -0.217 0.000 2.951 35 T HA -0.025 4.319 4.350 -0.009 0.000 0.268 35 T C 1.878 176.638 174.700 0.100 0.000 1.073 35 T CA 1.169 63.254 62.100 -0.023 0.000 1.134 35 T CB -0.393 68.443 68.868 -0.054 0.000 0.884 35 T HN 0.457 nan 8.240 nan 0.000 0.479 36 A N 1.693 124.527 122.820 0.023 0.000 2.024 36 A HA 0.316 4.631 4.320 -0.009 0.000 0.220 36 A C 2.730 180.352 177.584 0.064 0.000 1.164 36 A CA 1.597 53.642 52.037 0.013 0.000 0.643 36 A CB -1.240 17.704 19.000 -0.094 0.000 0.806 36 A HN 0.757 nan 8.150 nan 0.000 0.451 37 A N -0.843 122.047 122.820 0.116 0.000 2.015 37 A HA -0.080 4.234 4.320 -0.009 0.000 0.219 37 A C 1.986 179.652 177.584 0.136 0.000 1.163 37 A CA 1.636 53.754 52.037 0.136 0.000 0.646 37 A CB -0.180 18.930 19.000 0.184 0.000 0.806 37 A HN 0.469 nan 8.150 nan 0.000 0.448 38 E N 0.117 120.425 120.200 0.179 0.000 2.094 38 E HA 0.054 4.399 4.350 -0.009 0.000 0.193 38 E C -0.189 176.476 176.600 0.108 0.000 0.950 38 E CA 0.251 56.738 56.400 0.146 0.000 0.842 38 E CB -0.265 29.556 29.700 0.203 0.000 0.816 38 E HN 0.437 nan 8.360 nan 0.000 0.465 39 N N 3.014 121.789 118.700 0.125 0.000 2.439 39 N HA 0.119 4.854 4.740 -0.009 0.000 0.249 39 N C -1.874 173.674 175.510 0.062 0.000 1.003 39 N CA -1.212 51.892 53.050 0.091 0.000 0.942 39 N CB 1.707 40.264 38.487 0.116 0.000 1.115 39 N HN -0.027 nan 8.380 nan 0.000 0.505 40 P HA -0.108 nan 4.420 nan 0.000 0.222 40 P C 0.515 177.824 177.300 0.015 0.000 1.147 40 P CA 0.950 64.062 63.100 0.021 0.000 0.790 40 P CB 0.536 32.244 31.700 0.013 0.000 0.780 41 N N -0.037 118.676 118.700 0.021 0.000 2.573 41 N HA -0.019 4.715 4.740 -0.009 0.000 0.187 41 N C 0.261 175.797 175.510 0.044 0.000 1.107 41 N CA 0.481 53.544 53.050 0.021 0.000 0.918 41 N CB -0.098 38.392 38.487 0.004 0.000 0.966 41 N HN 0.128 nan 8.380 nan 0.000 0.448 42 V N 1.781 121.718 119.914 0.039 0.000 2.368 42 V HA 0.089 4.203 4.120 -0.009 0.000 0.266 42 V C 0.499 176.573 176.094 -0.034 0.000 1.045 42 V CA -0.718 61.597 62.300 0.026 0.000 0.899 42 V CB 1.251 33.103 31.823 0.048 0.000 1.006 42 V HN 0.100 nan 8.190 nan 0.000 0.470 43 E N 4.231 124.401 120.200 -0.050 0.000 2.289 43 E HA 0.295 4.639 4.350 -0.009 0.000 0.278 43 E C -0.493 176.002 176.600 -0.174 0.000 1.032 43 E CA -0.505 55.840 56.400 -0.091 0.000 0.854 43 E CB 1.592 31.256 29.700 -0.060 0.000 1.046 43 E HN 0.461 nan 8.360 nan 0.000 0.409 44 V N 5.200 124.948 119.914 -0.277 0.000 2.655 44 V HA 0.033 4.147 4.120 -0.009 0.000 0.300 44 V C 0.026 175.924 176.094 -0.326 0.000 1.044 44 V CA 0.518 62.481 62.300 -0.562 0.000 1.095 44 V CB 0.969 32.342 31.823 -0.749 0.000 0.952 44 V HN 0.611 nan 8.190 nan 0.000 0.485 45 K N 3.905 124.153 120.400 -0.253 0.000 2.559 45 K HA 0.363 4.677 4.320 -0.009 0.000 0.249 45 K C -0.804 176.012 176.600 0.360 0.000 0.958 45 K CA -0.611 55.709 56.287 0.054 0.000 0.901 45 K CB 1.296 33.821 32.500 0.043 0.000 1.124 45 K HN 0.631 nan 8.250 nan 0.000 0.437 46 D N 1.475 122.078 120.400 0.340 0.000 2.423 46 D HA -0.088 4.547 4.640 -0.009 0.000 0.238 46 D C 1.216 177.669 176.300 0.256 0.000 1.142 46 D CA 0.189 54.419 54.000 0.383 0.000 0.884 46 D CB 0.754 41.695 40.800 0.234 0.000 1.199 46 D HN 0.462 nan 8.370 nan 0.000 0.438 47 Y N 2.027 122.408 120.300 0.135 0.000 2.207 47 Y HA -0.171 4.374 4.550 -0.007 0.000 0.287 47 Y C 2.102 178.036 175.900 0.056 0.000 1.156 47 Y CA 2.171 60.309 58.100 0.064 0.000 1.182 47 Y CB -0.346 38.127 38.460 0.021 0.000 0.979 47 Y HN 0.473 nan 8.280 nan 0.000 0.521 48 G N 0.014 108.790 108.800 -0.041 0.000 2.418 48 G HA2 -0.261 3.693 3.960 -0.009 0.000 0.217 48 G HA3 -0.261 3.693 3.960 -0.009 0.000 0.217 48 G C 1.386 176.212 174.900 -0.124 0.000 1.158 48 G CA 1.137 46.160 45.100 -0.128 0.000 0.771 48 G HN 0.444 nan 8.290 nan 0.000 0.545 49 D N 0.748 121.121 120.400 -0.044 0.000 2.084 49 D HA -0.068 4.566 4.640 -0.009 0.000 0.196 49 D C 2.638 178.912 176.300 -0.044 0.000 0.985 49 D CA 0.607 54.593 54.000 -0.023 0.000 0.826 49 D CB -0.170 40.641 40.800 0.018 0.000 0.978 49 D HN 0.351 nan 8.370 nan 0.000 0.456 50 I N 0.983 121.524 120.570 -0.049 0.000 2.163 50 I HA -0.256 3.909 4.170 -0.009 0.000 0.243 50 I C 1.216 177.274 176.117 -0.099 0.000 1.085 50 I CA 1.054 62.329 61.300 -0.041 0.000 1.347 50 I CB -0.248 37.744 38.000 -0.013 0.000 1.044 50 I HN -0.144 nan 8.210 nan 0.000 0.408 51 D N 1.998 122.252 120.400 -0.243 0.000 2.982 51 D HA 0.012 4.646 4.640 -0.009 0.000 0.238 51 D C 0.537 176.751 176.300 -0.143 0.000 1.168 51 D CA -0.130 53.715 54.000 -0.257 0.000 0.947 51 D CB -0.156 40.312 40.800 -0.553 0.000 1.147 51 D HN 0.292 nan 8.370 nan 0.000 0.450 66 A N 1.942 124.832 122.820 0.116 0.000 2.345 66 A HA 0.326 4.641 4.320 -0.009 0.000 0.225 66 A C 0.414 178.125 177.584 0.211 0.000 1.243 66 A CA 0.196 52.307 52.037 0.124 0.000 0.875 66 A CB -0.512 18.541 19.000 0.088 0.000 0.929 66 A HN 0.796 nan 8.150 nan 0.000 0.502 67 H N 0.213 119.355 119.070 0.120 0.000 2.718 67 H HA 0.508 5.058 4.556 -0.009 0.000 0.295 67 H C -0.656 174.788 175.328 0.193 0.000 1.051 67 H CA -0.613 55.538 56.048 0.172 0.000 1.260 67 H CB 1.115 30.970 29.762 0.156 0.000 1.403 67 H HN 0.220 nan 8.280 nan 0.000 0.488 68 V N 1.953 122.067 119.914 0.332 0.000 3.166 68 V HA 0.621 4.735 4.120 -0.009 0.000 0.317 68 V C -0.466 175.564 176.094 -0.107 0.000 1.136 68 V CA -0.923 61.417 62.300 0.067 0.000 1.035 68 V CB 2.032 33.890 31.823 0.058 0.000 1.110 68 V HN 0.879 nan 8.190 nan 0.000 0.450 69 E N 0.831 120.824 120.200 -0.345 0.000 2.343 69 E HA 0.785 5.130 4.350 -0.009 0.000 0.270 69 E C -1.725 174.785 176.600 -0.150 0.000 0.895 69 E CA -0.884 55.254 56.400 -0.437 0.000 0.767 69 E CB 2.466 31.724 29.700 -0.736 0.000 1.248 69 E HN 1.150 nan 8.360 nan 0.000 0.440 70 Y N -1.363 118.863 120.300 -0.124 0.000 2.620 70 Y HA 0.477 5.022 4.550 -0.008 0.000 0.331 70 Y C -1.722 174.204 175.900 0.044 0.000 1.173 70 Y CA -1.133 56.940 58.100 -0.045 0.000 1.076 70 Y CB 0.979 39.394 38.460 -0.075 0.000 1.336 70 Y HN 0.796 nan 8.280 nan 0.000 0.459 71 E N 0.576 120.976 120.200 0.334 0.000 2.367 71 E HA 0.727 5.072 4.350 -0.009 0.000 0.273 71 E C -1.190 175.638 176.600 0.380 0.000 0.903 71 E CA -1.023 55.579 56.400 0.338 0.000 0.764 71 E CB 2.874 32.720 29.700 0.243 0.000 1.252 71 E HN 0.845 nan 8.360 nan 0.000 0.446 72 T N -1.857 112.942 114.554 0.408 0.000 2.889 72 T HA 0.591 4.936 4.350 -0.009 0.000 0.278 72 T C 1.122 175.984 174.700 0.270 0.000 0.995 72 T CA -0.267 62.077 62.100 0.407 0.000 0.966 72 T CB 1.203 70.348 68.868 0.462 0.000 1.237 72 T HN 0.594 nan 8.240 nan 0.000 0.591 73 A N -0.262 122.691 122.820 0.220 0.000 2.067 73 A HA 0.053 4.367 4.320 -0.009 0.000 0.219 73 A C 2.221 179.872 177.584 0.111 0.000 1.158 73 A CA 1.538 53.652 52.037 0.128 0.000 0.661 73 A CB -0.760 18.286 19.000 0.075 0.000 0.801 73 A HN 0.876 nan 8.150 nan 0.000 0.452 74 K N -1.148 119.334 120.400 0.137 0.000 2.214 74 K HA 0.089 4.403 4.320 -0.009 0.000 0.201 74 K C 0.493 177.128 176.600 0.058 0.000 1.049 74 K CA 0.273 56.618 56.287 0.097 0.000 0.978 74 K CB 0.211 32.776 32.500 0.109 0.000 0.842 74 K HN 0.417 nan 8.250 nan 0.000 0.474 75 R N -0.574 119.953 120.500 0.044 0.000 2.855 75 R HA 0.224 4.558 4.340 -0.009 0.000 0.266 75 R C -1.129 175.083 176.300 -0.146 0.000 1.034 75 R CA -0.878 55.144 56.100 -0.130 0.000 0.944 75 R CB 1.179 31.231 30.300 -0.413 0.000 1.219 75 R HN 0.143 nan 8.270 nan 0.000 0.474 76 H N 1.276 120.199 119.070 -0.244 0.000 2.476 76 H HA 0.325 4.876 4.556 -0.008 0.000 0.328 76 H C -1.328 173.838 175.328 -0.269 0.000 1.073 76 H CA -0.269 55.746 56.048 -0.055 0.000 1.229 76 H CB 0.726 30.605 29.762 0.197 0.000 1.432 76 H HN 0.464 nan 8.280 nan 0.000 0.477 77 Y N 1.869 121.810 120.300 -0.599 0.000 2.429 77 Y HA 0.286 4.832 4.550 -0.008 0.000 0.342 77 Y C 0.232 175.794 175.900 -0.564 0.000 1.004 77 Y CA -0.691 57.058 58.100 -0.585 0.000 1.075 77 Y CB 2.209 40.244 38.460 -0.708 0.000 1.214 77 Y HN 0.472 nan 8.280 nan 0.000 0.455 78 S N 1.346 117.051 115.700 0.008 0.000 2.478 78 S HA 0.313 4.778 4.470 -0.009 0.000 0.312 78 S C -1.563 173.180 174.600 0.239 0.000 1.094 78 S CA -0.650 57.728 58.200 0.296 0.000 1.081 78 S CB 0.328 63.878 63.200 0.585 0.000 1.007 78 S HN 0.708 nan 8.310 nan 0.000 0.475 79 H N 1.762 120.930 119.070 0.163 0.000 2.609 79 H HA 0.624 5.174 4.556 -0.010 0.000 0.344 79 H C -0.752 174.694 175.328 0.197 0.000 1.040 79 H CA -0.927 55.201 56.048 0.133 0.000 1.216 79 H CB 0.864 30.693 29.762 0.111 0.000 1.529 79 H HN 0.453 nan 8.280 nan 0.000 0.519 80 V N 2.586 122.523 119.914 0.039 0.000 2.394 80 V HA 0.293 4.407 4.120 -0.009 0.000 0.282 80 V C -0.168 175.952 176.094 0.043 0.000 1.031 80 V CA -0.889 61.405 62.300 -0.009 0.000 0.881 80 V CB 1.362 33.045 31.823 -0.233 0.000 0.982 80 V HN 0.845 nan 8.190 nan 0.000 0.451 81 D N 4.582 125.082 120.400 0.167 0.000 2.396 81 D HA 0.333 4.967 4.640 -0.009 0.000 0.225 81 D C -0.080 176.221 176.300 0.002 0.000 1.121 81 D CA -0.158 53.923 54.000 0.135 0.000 0.853 81 D CB 0.601 41.501 40.800 0.167 0.000 1.043 81 D HN 0.838 nan 8.370 nan 0.000 0.500 82 C N 6.357 125.618 119.300 -0.065 0.000 2.627 82 C HA 0.176 4.630 4.460 -0.009 0.000 0.404 82 C C -0.761 174.095 174.990 -0.223 0.000 1.340 82 C CA -1.064 57.869 59.018 -0.143 0.000 1.758 82 C CB 0.461 28.080 27.740 -0.201 0.000 2.501 82 C HN 0.644 nan 8.230 nan 0.000 0.588 83 P HA 0.007 nan 4.420 nan 0.000 0.216 83 P C 1.357 178.176 177.300 -0.802 0.000 1.150 83 P CA 2.393 65.133 63.100 -0.600 0.000 0.837 83 P CB 0.046 31.193 31.700 -0.921 0.000 0.786 84 G N -2.723 105.746 108.800 -0.551 0.000 2.184 84 G HA2 -0.224 3.730 3.960 -0.009 0.000 0.264 84 G HA3 -0.224 3.730 3.960 -0.009 0.000 0.264 84 G C 0.191 174.986 174.900 -0.174 0.000 0.975 84 G CA -0.043 44.863 45.100 -0.323 0.000 0.642 84 G HN 0.364 nan 8.290 nan 0.000 0.536 85 H N -0.298 118.748 119.070 -0.040 0.000 2.607 85 H HA 0.572 5.121 4.556 -0.010 0.000 0.367 85 H C 1.698 177.114 175.328 0.147 0.000 1.181 85 H CA 0.111 56.184 56.048 0.041 0.000 1.402 85 H CB 0.820 30.595 29.762 0.022 0.000 1.474 85 H HN 0.229 nan 8.280 nan 0.000 0.596 86 A N 1.670 124.640 122.820 0.250 0.000 1.940 86 A HA -0.206 4.109 4.320 -0.009 0.000 0.219 86 A C 1.694 179.391 177.584 0.188 0.000 1.176 86 A CA 1.782 53.925 52.037 0.178 0.000 0.631 86 A CB -0.461 18.612 19.000 0.121 0.000 0.814 86 A HN 0.826 nan 8.150 nan 0.000 0.446 87 D N -2.251 118.293 120.400 0.240 0.000 2.378 87 D HA -0.101 4.533 4.640 -0.009 0.000 0.227 87 D C 0.592 176.958 176.300 0.109 0.000 1.012 87 D CA 0.591 54.686 54.000 0.157 0.000 0.905 87 D CB -0.378 40.492 40.800 0.116 0.000 0.895 87 D HN 0.555 nan 8.370 nan 0.000 0.532 88 Y N -0.119 120.230 120.300 0.082 0.000 2.507 88 Y HA 0.226 4.772 4.550 -0.007 0.000 0.254 88 Y C 1.732 177.649 175.900 0.030 0.000 1.171 88 Y CA -0.934 57.198 58.100 0.053 0.000 1.238 88 Y CB 0.098 38.583 38.460 0.040 0.000 1.148 88 Y HN -0.137 nan 8.280 nan 0.000 0.525 89 I N 1.083 121.750 120.570 0.162 0.000 2.145 89 I HA -0.382 3.782 4.170 -0.009 0.000 0.244 89 I C 1.982 178.150 176.117 0.085 0.000 1.075 89 I CA 1.959 63.319 61.300 0.100 0.000 1.332 89 I CB -0.126 37.924 38.000 0.083 0.000 1.033 89 I HN 0.070 nan 8.210 nan 0.000 0.410 90 K N 0.007 120.466 120.400 0.099 0.000 2.147 90 K HA -0.158 4.156 4.320 -0.009 0.000 0.205 90 K C 1.758 178.417 176.600 0.099 0.000 1.049 90 K CA 1.836 58.202 56.287 0.132 0.000 0.936 90 K CB -0.383 32.191 32.500 0.124 0.000 0.722 90 K HN 0.491 nan 8.250 nan 0.000 0.446 91 N N 0.873 119.622 118.700 0.081 0.000 2.216 91 N HA -0.086 4.649 4.740 -0.009 0.000 0.183 91 N C 1.687 177.230 175.510 0.055 0.000 1.017 91 N CA 0.812 53.908 53.050 0.078 0.000 0.861 91 N CB -0.018 38.540 38.487 0.119 0.000 0.986 91 N HN 0.122 nan 8.380 nan 0.000 0.428 92 M N 0.467 120.092 119.600 0.042 0.000 2.175 92 M HA -0.043 4.431 4.480 -0.009 0.000 0.264 92 M C 1.578 177.865 176.300 -0.021 0.000 1.063 92 M CA 1.357 56.640 55.300 -0.028 0.000 1.119 92 M CB -0.010 32.538 32.600 -0.087 0.000 1.377 92 M HN 0.104 nan 8.290 nan 0.000 0.415 93 I N 0.326 120.903 120.570 0.011 0.000 2.127 93 I HA -0.329 3.836 4.170 -0.009 0.000 0.241 93 I C 2.514 178.652 176.117 0.036 0.000 1.075 93 I CA 2.149 63.459 61.300 0.017 0.000 1.334 93 I CB -0.848 37.179 38.000 0.045 0.000 1.040 93 I HN 0.516 nan 8.210 nan 0.000 0.405 94 T N -1.691 112.897 114.554 0.056 0.000 2.904 94 T HA -0.028 4.317 4.350 -0.009 0.000 0.267 94 T C 1.935 176.646 174.700 0.019 0.000 1.059 94 T CA 0.967 63.097 62.100 0.050 0.000 1.137 94 T CB -0.937 67.966 68.868 0.057 0.000 0.879 94 T HN 0.431 nan 8.240 nan 0.000 0.467 95 G N 1.312 110.111 108.800 -0.002 0.000 2.404 95 G HA2 0.116 4.070 3.960 -0.009 0.000 0.215 95 G HA3 0.116 4.070 3.960 -0.009 0.000 0.215 95 G C 1.915 176.790 174.900 -0.040 0.000 1.174 95 G CA 0.685 45.762 45.100 -0.038 0.000 0.780 95 G HN 0.708 nan 8.290 nan 0.000 0.537 96 A N 1.118 123.916 122.820 -0.036 0.000 1.930 96 A HA 0.344 4.659 4.320 -0.009 0.000 0.217 96 A C 2.756 180.341 177.584 0.001 0.000 1.175 96 A CA 1.979 54.000 52.037 -0.028 0.000 0.627 96 A CB -0.666 18.314 19.000 -0.032 0.000 0.815 96 A HN 0.769 nan 8.150 nan 0.000 0.443 97 A N -1.231 121.596 122.820 0.011 0.000 2.019 97 A HA -0.130 4.185 4.320 -0.009 0.000 0.219 97 A C 1.864 179.466 177.584 0.030 0.000 1.164 97 A CA 1.775 53.827 52.037 0.025 0.000 0.644 97 A CB -0.266 18.756 19.000 0.037 0.000 0.805 97 A HN 0.465 nan 8.150 nan 0.000 0.449 98 Q N -0.907 118.907 119.800 0.023 0.000 2.246 98 Q HA 0.368 4.702 4.340 -0.009 0.000 0.202 98 Q C 0.005 176.025 176.000 0.033 0.000 0.883 98 Q CA 0.121 55.944 55.803 0.033 0.000 0.952 98 Q CB 0.128 28.886 28.738 0.033 0.000 1.078 98 Q HN 0.666 nan 8.270 nan 0.000 0.493 99 M N 0.204 119.817 119.600 0.023 0.000 2.277 99 M HA 0.141 4.616 4.480 -0.009 0.000 0.350 99 M C 0.168 176.500 176.300 0.053 0.000 1.180 99 M CA -0.102 55.212 55.300 0.023 0.000 1.103 99 M CB 1.097 33.697 32.600 -0.001 0.000 1.577 99 M HN -0.018 nan 8.290 nan 0.000 0.459 100 D N 1.456 121.893 120.400 0.062 0.000 2.333 100 D HA 0.204 4.839 4.640 -0.009 0.000 0.208 100 D C 0.579 176.962 176.300 0.138 0.000 0.984 100 D CA 0.544 54.599 54.000 0.093 0.000 0.873 100 D CB 0.700 41.541 40.800 0.069 0.000 0.935 100 D HN 0.806 nan 8.370 nan 0.000 0.521 101 G N -0.380 108.484 108.800 0.107 0.000 2.616 101 G HA2 0.540 4.494 3.960 -0.009 0.000 0.294 101 G HA3 0.540 4.494 3.960 -0.009 0.000 0.294 101 G C -1.821 173.111 174.900 0.052 0.000 1.489 101 G CA -0.252 44.925 45.100 0.128 0.000 0.836 101 G HN 0.136 nan 8.290 nan 0.000 0.527 102 A N 0.446 123.285 122.820 0.030 0.000 2.374 102 A HA 0.856 5.171 4.320 -0.009 0.000 0.317 102 A C -0.570 177.004 177.584 -0.016 0.000 1.094 102 A CA -0.696 51.327 52.037 -0.024 0.000 0.765 102 A CB 1.154 20.130 19.000 -0.040 0.000 1.268 102 A HN 0.760 nan 8.150 nan 0.000 0.438 103 I N 2.244 122.798 120.570 -0.025 0.000 2.307 103 I HA 0.209 4.374 4.170 -0.009 0.000 0.289 103 I C -0.654 175.483 176.117 0.033 0.000 1.021 103 I CA -0.519 60.789 61.300 0.013 0.000 1.224 103 I CB 1.313 39.324 38.000 0.017 0.000 1.376 103 I HN 0.534 nan 8.210 nan 0.000 0.470 104 L N 9.109 130.358 121.223 0.044 0.000 2.283 104 L HA 0.364 4.698 4.340 -0.009 0.000 0.287 104 L C -0.351 176.595 176.870 0.126 0.000 1.073 104 L CA -0.034 54.846 54.840 0.067 0.000 0.822 104 L CB 0.957 43.034 42.059 0.030 0.000 1.186 104 L HN 0.278 nan 8.230 nan 0.000 0.436 105 V N 6.282 126.291 119.914 0.158 0.000 2.406 105 V HA 0.466 4.581 4.120 -0.009 0.000 0.272 105 V C -0.138 176.096 176.094 0.234 0.000 1.043 105 V CA -0.518 61.914 62.300 0.219 0.000 0.915 105 V CB 1.386 33.343 31.823 0.224 0.000 0.988 105 V HN 0.524 nan 8.190 nan 0.000 0.466 106 V N 3.673 123.702 119.914 0.193 0.000 2.531 106 V HA 0.384 4.498 4.120 -0.009 0.000 0.301 106 V C 0.190 176.283 176.094 -0.002 0.000 1.034 106 V CA -0.492 61.931 62.300 0.204 0.000 0.865 106 V CB 2.050 33.938 31.823 0.108 0.000 0.995 106 V HN 0.856 nan 8.190 nan 0.000 0.424 107 S N 3.283 118.803 115.700 -0.300 0.000 2.510 107 S HA 0.412 4.877 4.470 -0.009 0.000 0.279 107 S C 1.363 175.800 174.600 -0.271 0.000 1.284 107 S CA 0.168 58.114 58.200 -0.423 0.000 1.059 107 S CB 1.285 63.993 63.200 -0.819 0.000 0.901 107 S HN 1.064 nan 8.310 nan 0.000 0.491 108 A N 4.700 127.410 122.820 -0.183 0.000 2.067 108 A HA 0.194 4.508 4.320 -0.009 0.000 0.219 108 A C 2.118 179.630 177.584 -0.119 0.000 1.158 108 A CA 1.380 53.337 52.037 -0.132 0.000 0.661 108 A CB -0.785 18.147 19.000 -0.114 0.000 0.801 108 A HN 1.134 nan 8.150 nan 0.000 0.452 109 A N -0.706 122.030 122.820 -0.140 0.000 2.169 109 A HA 0.139 4.453 4.320 -0.009 0.000 0.212 109 A C 1.271 178.791 177.584 -0.106 0.000 1.153 109 A CA 1.449 53.421 52.037 -0.107 0.000 0.756 109 A CB -0.143 18.798 19.000 -0.098 0.000 0.813 109 A HN 0.497 nan 8.150 nan 0.000 0.471 110 D N -2.356 117.951 120.400 -0.154 0.000 2.461 110 D HA 0.399 5.033 4.640 -0.009 0.000 0.266 110 D C 1.055 177.313 176.300 -0.070 0.000 1.085 110 D CA 0.951 54.887 54.000 -0.108 0.000 0.887 110 D CB 0.431 41.163 40.800 -0.112 0.000 1.309 110 D HN 0.597 nan 8.370 nan 0.000 0.498 111 G N 1.012 109.760 108.800 -0.086 0.000 2.760 111 G HA2 -0.175 3.780 3.960 -0.009 0.000 0.246 111 G HA3 -0.175 3.780 3.960 -0.009 0.000 0.246 111 G C -2.656 172.269 174.900 0.041 0.000 1.359 111 G CA -1.165 43.918 45.100 -0.028 0.000 0.861 111 G HN -0.008 nan 8.290 nan 0.000 0.541 112 P HA 0.420 nan 4.420 nan 0.000 0.268 112 P C 0.140 177.423 177.300 -0.028 0.000 1.204 112 P CA 0.198 63.324 63.100 0.043 0.000 0.768 112 P CB 0.574 32.296 31.700 0.036 0.000 0.842 113 M N 4.321 123.842 119.600 -0.131 0.000 2.755 113 M HA 0.333 4.807 4.480 -0.009 0.000 0.298 113 M C -1.717 174.450 176.300 -0.223 0.000 1.251 113 M CA -2.633 52.457 55.300 -0.349 0.000 0.817 113 M CB 0.702 32.679 32.600 -1.038 0.000 1.760 113 M HN 0.033 nan 8.290 nan 0.000 0.473 114 P HA -0.170 nan 4.420 nan 0.000 0.216 114 P C 1.052 178.358 177.300 0.010 0.000 1.154 114 P CA 1.714 64.811 63.100 -0.006 0.000 0.865 114 P CB 0.162 31.891 31.700 0.048 0.000 0.789 115 Q N -1.673 118.205 119.800 0.129 0.000 2.297 115 Q HA -0.076 4.258 4.340 -0.009 0.000 0.204 115 Q C 1.905 177.683 176.000 -0.370 0.000 0.962 115 Q CA 1.385 57.056 55.803 -0.221 0.000 0.879 115 Q CB -0.515 27.972 28.738 -0.418 0.000 0.947 115 Q HN 0.300 nan 8.270 nan 0.000 0.462 116 T N 0.513 114.984 114.554 -0.139 0.000 2.708 116 T HA -0.191 4.154 4.350 -0.009 0.000 0.266 116 T C 1.677 176.348 174.700 -0.048 0.000 1.037 116 T CA 1.291 63.347 62.100 -0.074 0.000 1.146 116 T CB -0.146 68.720 68.868 -0.003 0.000 0.865 116 T HN 0.281 nan 8.240 nan 0.000 0.435 117 R N 0.869 121.345 120.500 -0.040 0.000 2.075 117 R HA -0.047 4.288 4.340 -0.009 0.000 0.232 117 R C 2.507 178.703 176.300 -0.174 0.000 1.126 117 R CA 1.336 57.409 56.100 -0.044 0.000 0.963 117 R CB -0.144 30.195 30.300 0.065 0.000 0.858 117 R HN 0.438 nan 8.270 nan 0.000 0.435 118 E N -0.133 120.000 120.200 -0.113 0.000 2.077 118 E HA -0.220 4.125 4.350 -0.009 0.000 0.193 118 E C 1.593 178.205 176.600 0.020 0.000 0.989 118 E CA 1.403 57.761 56.400 -0.070 0.000 0.800 118 E CB -0.111 29.569 29.700 -0.032 0.000 0.746 118 E HN 0.638 nan 8.360 nan 0.000 0.452 119 H N -0.223 118.806 119.070 -0.067 0.000 2.423 119 H HA -0.027 4.524 4.556 -0.009 0.000 0.297 119 H C 2.322 177.620 175.328 -0.050 0.000 1.075 119 H CA 0.780 56.797 56.048 -0.052 0.000 1.342 119 H CB 0.196 29.936 29.762 -0.037 0.000 1.395 119 H HN 0.194 nan 8.280 nan 0.000 0.530 120 I N 0.423 121.017 120.570 0.040 0.000 2.252 120 I HA -0.239 3.925 4.170 -0.009 0.000 0.245 120 I C 2.369 178.454 176.117 -0.054 0.000 1.102 120 I CA 0.606 61.931 61.300 0.042 0.000 1.385 120 I CB -0.008 37.998 38.000 0.010 0.000 1.064 120 I HN 0.202 nan 8.210 nan 0.000 0.414 121 L N 0.728 121.748 121.223 -0.339 0.000 2.046 121 L HA -0.172 4.162 4.340 -0.009 0.000 0.208 121 L C 2.261 179.069 176.870 -0.104 0.000 1.077 121 L CA 1.814 56.460 54.840 -0.324 0.000 0.747 121 L CB -0.535 41.299 42.059 -0.376 0.000 0.896 121 L HN 0.124 nan 8.230 nan 0.000 0.432 122 L N -0.590 120.600 121.223 -0.056 0.000 2.046 122 L HA -0.201 4.133 4.340 -0.009 0.000 0.208 122 L C 2.683 179.554 176.870 0.001 0.000 1.077 122 L CA 1.237 56.061 54.840 -0.028 0.000 0.747 122 L CB -0.912 41.139 42.059 -0.014 0.000 0.896 122 L HN 0.408 nan 8.230 nan 0.000 0.432 123 A N -0.332 122.523 122.820 0.058 0.000 1.908 123 A HA -0.206 4.109 4.320 -0.009 0.000 0.218 123 A C 2.390 180.062 177.584 0.146 0.000 1.181 123 A CA 1.377 53.493 52.037 0.133 0.000 0.627 123 A CB -0.406 18.732 19.000 0.229 0.000 0.818 123 A HN 0.246 nan 8.150 nan 0.000 0.445 124 R N -0.293 120.249 120.500 0.070 0.000 2.070 124 R HA -0.115 4.220 4.340 -0.009 0.000 0.233 124 R C 2.298 178.540 176.300 -0.096 0.000 1.137 124 R CA 1.756 57.767 56.100 -0.148 0.000 0.945 124 R CB -0.854 29.280 30.300 -0.277 0.000 0.845 124 R HN 0.764 nan 8.270 nan 0.000 0.430 125 Q N 0.397 120.159 119.800 -0.065 0.000 2.226 125 Q HA -0.089 4.246 4.340 -0.009 0.000 0.204 125 Q C 1.814 177.783 176.000 -0.052 0.000 0.975 125 Q CA 1.610 57.377 55.803 -0.060 0.000 0.866 125 Q CB 0.005 28.708 28.738 -0.059 0.000 0.915 125 Q HN 0.302 nan 8.270 nan 0.000 0.440 126 V N -4.026 115.869 119.914 -0.031 0.000 3.647 126 V HA 0.419 4.533 4.120 -0.009 0.000 0.279 126 V C 1.026 177.119 176.094 -0.000 0.000 1.314 126 V CA 0.557 62.848 62.300 -0.016 0.000 1.125 126 V CB -0.152 31.667 31.823 -0.007 0.000 0.907 126 V HN 0.361 nan 8.190 nan 0.000 0.434 127 G N 0.367 109.164 108.800 -0.006 0.000 2.147 127 G HA2 -0.219 3.736 3.960 -0.009 0.000 0.244 127 G HA3 -0.219 3.736 3.960 -0.009 0.000 0.244 127 G C 0.075 175.006 174.900 0.051 0.000 1.005 127 G CA 0.041 45.142 45.100 0.001 0.000 0.713 127 G HN 0.854 nan 8.290 nan 0.000 0.515 128 V N 2.021 122.000 119.914 0.108 0.000 2.506 128 V HA 0.052 4.166 4.120 -0.009 0.000 0.296 128 V C 0.515 176.715 176.094 0.176 0.000 1.004 128 V CA 0.173 62.558 62.300 0.142 0.000 1.150 128 V CB 0.889 32.812 31.823 0.166 0.000 0.911 128 V HN 0.363 nan 8.190 nan 0.000 0.476 129 P HA -0.085 nan 4.420 nan 0.000 0.219 129 P C -0.209 176.882 177.300 -0.349 0.000 1.150 129 P CA 1.323 64.385 63.100 -0.064 0.000 0.814 129 P CB 0.276 32.014 31.700 0.063 0.000 0.787 130 Y N -1.497 118.868 120.300 0.109 0.000 2.562 130 Y HA 0.471 5.015 4.550 -0.010 0.000 0.345 130 Y C 0.206 176.103 175.900 -0.004 0.000 1.045 130 Y CA -1.186 56.960 58.100 0.077 0.000 1.028 130 Y CB 1.610 40.066 38.460 -0.007 0.000 1.297 130 Y HN -0.299 nan 8.280 nan 0.000 0.463 131 I N 2.918 123.568 120.570 0.134 0.000 2.498 131 I HA 0.477 4.642 4.170 -0.009 0.000 0.290 131 I C -1.004 175.151 176.117 0.063 0.000 1.032 131 I CA -0.901 60.360 61.300 -0.065 0.000 1.073 131 I CB 1.667 39.382 38.000 -0.474 0.000 1.251 131 I HN 0.299 nan 8.210 nan 0.000 0.426 132 V N 6.515 126.451 119.914 0.036 0.000 2.540 132 V HA 0.489 4.604 4.120 -0.009 0.000 0.302 132 V C -0.044 176.054 176.094 0.006 0.000 1.035 132 V CA -0.741 61.559 62.300 -0.000 0.000 0.873 132 V CB 2.619 34.481 31.823 0.065 0.000 0.992 132 V HN 0.431 nan 8.190 nan 0.000 0.428 133 V N 4.884 124.793 119.914 -0.008 0.000 2.472 133 V HA 0.485 4.600 4.120 -0.009 0.000 0.290 133 V C -0.727 175.435 176.094 0.114 0.000 1.037 133 V CA -0.519 61.804 62.300 0.039 0.000 0.908 133 V CB 1.621 33.440 31.823 -0.006 0.000 0.985 133 V HN 0.715 nan 8.190 nan 0.000 0.454 134 F N 5.495 125.439 119.950 -0.010 0.000 2.500 134 F HA 0.538 5.058 4.527 -0.012 0.000 0.349 134 F C -0.051 175.751 175.800 0.003 0.000 1.127 134 F CA -0.789 57.208 58.000 -0.005 0.000 0.998 134 F CB 1.448 40.446 39.000 -0.004 0.000 1.237 134 F HN 0.494 nan 8.300 nan 0.000 0.439 135 M N 6.216 125.543 119.600 -0.454 0.000 2.266 135 M HA 0.199 4.673 4.480 -0.009 0.000 0.340 135 M C -0.656 175.310 176.300 -0.558 0.000 1.486 135 M CA 0.070 55.165 55.300 -0.342 0.000 1.209 135 M CB -0.123 32.328 32.600 -0.248 0.000 1.714 135 M HN 0.687 nan 8.290 nan 0.000 0.459 136 N N 3.390 121.921 118.700 -0.282 0.000 2.447 136 N HA 0.287 5.022 4.740 -0.009 0.000 0.271 136 N C -0.582 174.850 175.510 -0.131 0.000 1.226 136 N CA 0.152 53.115 53.050 -0.144 0.000 0.980 136 N CB 0.743 39.317 38.487 0.146 0.000 1.206 136 N HN 0.647 nan 8.380 nan 0.000 0.558 137 K N -1.017 119.326 120.400 -0.094 0.000 3.069 137 K HA -0.151 4.163 4.320 -0.009 0.000 0.267 137 K C 0.875 177.401 176.600 -0.123 0.000 1.082 137 K CA 0.722 56.933 56.287 -0.127 0.000 0.782 137 K CB -2.315 30.111 32.500 -0.123 0.000 1.230 137 K HN 0.433 nan 8.250 nan 0.000 0.488 138 V N -1.407 118.447 119.914 -0.100 0.000 3.078 138 V HA -0.211 3.903 4.120 -0.009 0.000 0.265 138 V C 2.030 178.122 176.094 -0.004 0.000 1.122 138 V CA 1.914 64.192 62.300 -0.035 0.000 1.141 138 V CB -0.359 31.481 31.823 0.027 0.000 0.735 138 V HN 0.401 nan 8.190 nan 0.000 0.498 139 D N 0.231 120.560 120.400 -0.118 0.000 2.312 139 D HA -0.175 4.459 4.640 -0.009 0.000 0.211 139 D C 1.822 178.069 176.300 -0.087 0.000 0.964 139 D CA 1.193 55.101 54.000 -0.153 0.000 0.877 139 D CB -0.075 40.464 40.800 -0.435 0.000 0.924 139 D HN 0.522 nan 8.370 nan 0.000 0.515 140 M N 0.272 119.820 119.600 -0.088 0.000 2.492 140 M HA 0.116 4.590 4.480 -0.009 0.000 0.255 140 M C -0.042 176.231 176.300 -0.045 0.000 1.139 140 M CA 0.251 55.510 55.300 -0.069 0.000 1.096 140 M CB 1.377 33.928 32.600 -0.082 0.000 1.360 140 M HN -0.210 nan 8.290 nan 0.000 0.480 141 V N 1.341 121.234 119.914 -0.035 0.000 2.525 141 V HA 0.159 4.273 4.120 -0.009 0.000 0.299 141 V C -0.194 175.898 176.094 -0.004 0.000 1.034 141 V CA -0.659 61.626 62.300 -0.025 0.000 0.863 141 V CB 1.721 33.520 31.823 -0.040 0.000 0.999 141 V HN 0.291 nan 8.190 nan 0.000 0.423 142 D N 1.888 122.288 120.400 0.000 0.000 2.470 142 D HA -0.014 4.621 4.640 -0.009 0.000 0.238 142 D C 0.678 176.978 176.300 -0.001 0.000 1.054 142 D CA -0.047 53.959 54.000 0.010 0.000 0.896 142 D CB 0.078 40.888 40.800 0.016 0.000 1.118 142 D HN 0.563 nan 8.370 nan 0.000 0.497 143 D N 2.430 122.825 120.400 -0.007 0.000 2.536 143 D HA -0.030 4.604 4.640 -0.009 0.000 0.260 143 D C -1.530 174.762 176.300 -0.014 0.000 1.270 143 D CA -0.918 53.075 54.000 -0.010 0.000 0.934 143 D CB 1.353 42.145 40.800 -0.013 0.000 1.129 143 D HN -0.064 nan 8.370 nan 0.000 0.533 144 P HA -0.175 nan 4.420 nan 0.000 0.216 144 P C 0.885 178.175 177.300 -0.017 0.000 1.150 144 P CA 1.109 64.200 63.100 -0.015 0.000 0.843 144 P CB 0.186 31.878 31.700 -0.014 0.000 0.787 145 E N -1.016 119.175 120.200 -0.015 0.000 2.072 145 E HA -0.161 4.183 4.350 -0.009 0.000 0.191 145 E C 1.849 178.438 176.600 -0.018 0.000 0.985 145 E CA 0.760 57.151 56.400 -0.015 0.000 0.801 145 E CB -0.632 29.060 29.700 -0.013 0.000 0.750 145 E HN 0.112 nan 8.360 nan 0.000 0.452 146 L N 1.116 122.327 121.223 -0.020 0.000 2.093 146 L HA -0.141 4.193 4.340 -0.009 0.000 0.208 146 L C 1.969 178.821 176.870 -0.029 0.000 1.085 146 L CA 1.468 56.293 54.840 -0.024 0.000 0.755 146 L CB -0.386 41.658 42.059 -0.025 0.000 0.904 146 L HN 0.106 nan 8.230 nan 0.000 0.435 147 L N -0.714 120.491 121.223 -0.031 0.000 2.056 147 L HA -0.186 4.149 4.340 -0.009 0.000 0.207 147 L C 2.220 179.068 176.870 -0.036 0.000 1.078 147 L CA 1.350 56.167 54.840 -0.038 0.000 0.749 147 L CB -0.810 41.226 42.059 -0.037 0.000 0.901 147 L HN 0.275 nan 8.230 nan 0.000 0.433 148 D N -0.055 120.329 120.400 -0.028 0.000 2.178 148 D HA -0.151 4.484 4.640 -0.009 0.000 0.202 148 D C 2.079 178.366 176.300 -0.021 0.000 0.974 148 D CA 0.919 54.904 54.000 -0.024 0.000 0.841 148 D CB 0.053 40.842 40.800 -0.019 0.000 0.953 148 D HN 0.149 nan 8.370 nan 0.000 0.478 149 L N 0.643 121.854 121.223 -0.020 0.000 2.056 149 L HA -0.107 4.227 4.340 -0.009 0.000 0.207 149 L C 2.208 179.067 176.870 -0.018 0.000 1.078 149 L CA 1.228 56.058 54.840 -0.017 0.000 0.749 149 L CB -0.474 41.575 42.059 -0.017 0.000 0.901 149 L HN -0.164 nan 8.230 nan 0.000 0.433 150 V N -0.114 119.785 119.914 -0.025 0.000 2.343 150 V HA -0.301 3.813 4.120 -0.009 0.000 0.247 150 V C 2.589 178.670 176.094 -0.022 0.000 1.051 150 V CA 2.001 64.285 62.300 -0.027 0.000 1.036 150 V CB -0.658 31.139 31.823 -0.043 0.000 0.654 150 V HN 0.606 nan 8.190 nan 0.000 0.451 151 E N -0.245 119.938 120.200 -0.028 0.000 2.077 151 E HA -0.287 4.058 4.350 -0.009 0.000 0.193 151 E C 2.263 178.856 176.600 -0.012 0.000 0.989 151 E CA 1.832 58.217 56.400 -0.025 0.000 0.800 151 E CB -0.177 29.504 29.700 -0.032 0.000 0.746 151 E HN 0.575 nan 8.360 nan 0.000 0.452 152 M N 0.542 120.136 119.600 -0.010 0.000 2.117 152 M HA -0.212 4.263 4.480 -0.009 0.000 0.262 152 M C 1.761 178.064 176.300 0.005 0.000 1.065 152 M CA 1.813 57.112 55.300 -0.003 0.000 1.114 152 M CB -0.016 32.581 32.600 -0.005 0.000 1.361 152 M HN 0.090 nan 8.290 nan 0.000 0.408 153 E N -0.646 119.557 120.200 0.004 0.000 2.077 153 E HA -0.179 4.165 4.350 -0.009 0.000 0.193 153 E C 1.947 178.564 176.600 0.027 0.000 0.989 153 E CA 1.596 58.004 56.400 0.013 0.000 0.800 153 E CB -0.195 29.509 29.700 0.008 0.000 0.746 153 E HN 0.404 nan 8.360 nan 0.000 0.452 154 V N 1.292 121.221 119.914 0.024 0.000 2.358 154 V HA -0.240 3.875 4.120 -0.009 0.000 0.246 154 V C 2.256 178.378 176.094 0.047 0.000 1.047 154 V CA 1.692 64.015 62.300 0.038 0.000 1.035 154 V CB -0.472 31.365 31.823 0.023 0.000 0.658 154 V HN 0.186 nan 8.190 nan 0.000 0.452 155 R N 0.046 120.564 120.500 0.030 0.000 2.081 155 R HA -0.210 4.125 4.340 -0.009 0.000 0.235 155 R C 2.146 178.477 176.300 0.052 0.000 1.131 155 R CA 1.990 58.112 56.100 0.036 0.000 0.960 155 R CB -0.464 29.848 30.300 0.019 0.000 0.856 155 R HN 0.620 nan 8.270 nan 0.000 0.436 156 D N 0.658 121.082 120.400 0.040 0.000 2.117 156 D HA -0.143 4.492 4.640 -0.009 0.000 0.198 156 D C 1.885 178.214 176.300 0.049 0.000 0.982 156 D CA 0.680 54.700 54.000 0.033 0.000 0.828 156 D CB 0.059 40.870 40.800 0.017 0.000 0.967 156 D HN 0.104 nan 8.370 nan 0.000 0.464 157 L N -0.099 121.170 121.223 0.077 0.000 2.017 157 L HA -0.143 4.192 4.340 -0.009 0.000 0.208 157 L C 2.313 179.316 176.870 0.222 0.000 1.073 157 L CA 1.027 55.948 54.840 0.136 0.000 0.745 157 L CB -0.205 41.946 42.059 0.154 0.000 0.894 157 L HN 0.195 nan 8.230 nan 0.000 0.432 158 L N -0.169 121.178 121.223 0.207 0.000 2.046 158 L HA -0.256 4.078 4.340 -0.009 0.000 0.208 158 L C 2.353 179.382 176.870 0.265 0.000 1.077 158 L CA 1.178 56.194 54.840 0.293 0.000 0.747 158 L CB -0.753 41.431 42.059 0.208 0.000 0.896 158 L HN 0.374 nan 8.230 nan 0.000 0.432 159 N N -0.093 118.694 118.700 0.144 0.000 2.166 159 N HA -0.206 4.528 4.740 -0.009 0.000 0.186 159 N C 1.835 177.350 175.510 0.009 0.000 1.019 159 N CA 1.115 54.214 53.050 0.082 0.000 0.856 159 N CB -0.219 38.294 38.487 0.043 0.000 0.993 159 N HN 0.450 nan 8.380 nan 0.000 0.426 160 Q N -0.807 118.960 119.800 -0.054 0.000 2.234 160 Q HA -0.125 4.209 4.340 -0.009 0.000 0.206 160 Q C 0.500 176.224 176.000 -0.459 0.000 0.980 160 Q CA 1.142 56.781 55.803 -0.273 0.000 0.869 160 Q CB -0.054 28.449 28.738 -0.393 0.000 0.912 160 Q HN 0.535 nan 8.270 nan 0.000 0.436 161 Y N -0.413 119.904 120.300 0.029 0.000 2.555 161 Y HA 0.163 4.707 4.550 -0.009 0.000 0.259 161 Y C -0.199 175.624 175.900 -0.128 0.000 1.179 161 Y CA -0.120 57.964 58.100 -0.027 0.000 1.230 161 Y CB 0.524 38.993 38.460 0.015 0.000 1.146 161 Y HN 0.044 nan 8.280 nan 0.000 0.526 162 E N -1.230 118.968 120.200 -0.003 0.000 2.957 162 E HA -0.223 4.122 4.350 -0.009 0.000 0.287 162 E C -0.731 175.828 176.600 -0.068 0.000 0.976 162 E CA 0.049 56.416 56.400 -0.056 0.000 0.907 162 E CB -1.577 28.057 29.700 -0.109 0.000 1.456 162 E HN 0.216 nan 8.360 nan 0.000 0.421 163 F N 0.692 120.683 119.950 0.069 0.000 2.399 163 F HA 0.315 4.836 4.527 -0.009 0.000 0.328 163 F C -1.580 174.258 175.800 0.064 0.000 1.084 163 F CA -2.178 55.858 58.000 0.061 0.000 1.053 163 F CB 0.603 39.655 39.000 0.087 0.000 1.209 163 F HN -0.237 nan 8.300 nan 0.000 0.502 164 P HA 0.094 nan 4.420 nan 0.000 0.230 164 P C 0.750 178.155 177.300 0.174 0.000 1.791 164 P CA 0.238 63.464 63.100 0.209 0.000 1.020 164 P CB -0.087 31.750 31.700 0.228 0.000 1.977 165 G N 2.362 111.254 108.800 0.154 0.000 2.507 165 G HA2 -0.252 3.702 3.960 -0.009 0.000 0.221 165 G HA3 -0.252 3.702 3.960 -0.009 0.000 0.221 165 G C 0.984 175.919 174.900 0.058 0.000 1.119 165 G CA 0.575 45.736 45.100 0.101 0.000 0.751 165 G HN 0.297 nan 8.290 nan 0.000 0.574 166 D N 0.210 120.647 120.400 0.061 0.000 2.355 166 D HA 0.029 4.664 4.640 -0.009 0.000 0.218 166 D C 2.018 178.342 176.300 0.040 0.000 1.004 166 D CA 0.546 54.571 54.000 0.041 0.000 0.880 166 D CB 0.161 40.986 40.800 0.041 0.000 0.911 166 D HN 0.555 nan 8.370 nan 0.000 0.528 167 E N 0.306 120.544 120.200 0.063 0.000 2.413 167 E HA 0.046 4.390 4.350 -0.009 0.000 0.203 167 E C 0.979 177.553 176.600 -0.042 0.000 0.957 167 E CA -0.090 56.353 56.400 0.073 0.000 0.950 167 E CB 0.928 30.736 29.700 0.180 0.000 0.957 167 E HN 0.065 nan 8.360 nan 0.000 0.497 168 V N 1.038 120.887 119.914 -0.110 0.000 2.872 168 V HA 0.149 4.264 4.120 -0.009 0.000 0.307 168 V C -2.564 173.307 176.094 -0.371 0.000 1.072 168 V CA -1.754 60.300 62.300 -0.409 0.000 1.148 168 V CB 0.061 31.754 31.823 -0.217 0.000 0.954 168 V HN -0.156 nan 8.190 nan 0.000 0.490 169 P HA 0.437 nan 4.420 nan 0.000 0.280 169 P C -0.894 176.320 177.300 -0.142 0.000 1.244 169 P CA -0.186 62.761 63.100 -0.255 0.000 0.784 169 P CB 1.146 32.707 31.700 -0.232 0.000 0.913 170 V N 5.230 125.094 119.914 -0.084 0.000 2.357 170 V HA 0.248 4.362 4.120 -0.009 0.000 0.281 170 V C -0.091 175.971 176.094 -0.053 0.000 1.015 170 V CA -0.438 61.825 62.300 -0.061 0.000 0.827 170 V CB 0.852 32.638 31.823 -0.061 0.000 1.018 170 V HN 0.371 nan 8.190 nan 0.000 0.432 171 I N 4.861 125.413 120.570 -0.030 0.000 2.396 171 I HA 0.480 4.645 4.170 -0.009 0.000 0.292 171 I C 0.611 176.583 176.117 -0.242 0.000 0.999 171 I CA -0.146 61.136 61.300 -0.031 0.000 1.310 171 I CB 1.120 39.213 38.000 0.154 0.000 1.404 171 I HN 0.434 nan 8.210 nan 0.000 0.496 172 R N 4.309 124.680 120.500 -0.214 0.000 2.338 172 R HA 0.815 5.149 4.340 -0.009 0.000 0.317 172 R C 0.032 176.182 176.300 -0.250 0.000 0.968 172 R CA -0.637 55.283 56.100 -0.299 0.000 0.849 172 R CB 1.677 31.890 30.300 -0.144 0.000 1.128 172 R HN 0.902 nan 8.270 nan 0.000 0.448 173 G N -0.042 108.509 108.800 -0.415 0.000 2.561 173 G HA2 0.317 4.271 3.960 -0.009 0.000 0.310 173 G HA3 0.317 4.271 3.960 -0.009 0.000 0.310 173 G C -1.553 173.397 174.900 0.084 0.000 1.292 173 G CA -0.429 44.692 45.100 0.035 0.000 0.811 173 G HN 0.347 nan 8.290 nan 0.000 0.482 174 S N -0.852 115.011 115.700 0.271 0.000 2.789 174 S HA 0.570 5.034 4.470 -0.009 0.000 0.286 174 S C 1.060 175.685 174.600 0.041 0.000 1.153 174 S CA 0.688 58.878 58.200 -0.018 0.000 1.084 174 S CB 0.939 63.794 63.200 -0.576 0.000 1.036 174 S HN 1.663 nan 8.310 nan 0.000 0.484 175 A N 4.611 127.486 122.820 0.092 0.000 1.933 175 A HA 0.012 4.327 4.320 -0.009 0.000 0.218 175 A C 1.886 179.364 177.584 -0.177 0.000 1.175 175 A CA 1.482 53.488 52.037 -0.051 0.000 0.628 175 A CB -0.654 18.309 19.000 -0.062 0.000 0.814 175 A HN 0.847 nan 8.150 nan 0.000 0.444 176 L N -0.151 120.943 121.223 -0.216 0.000 1.994 176 L HA -0.085 4.249 4.340 -0.009 0.000 0.208 176 L C 2.292 178.975 176.870 -0.312 0.000 1.071 176 L CA 1.718 56.387 54.840 -0.284 0.000 0.745 176 L CB -0.481 41.413 42.059 -0.275 0.000 0.892 176 L HN 0.400 nan 8.230 nan 0.000 0.431 177 L N -0.735 120.255 121.223 -0.388 0.000 2.131 177 L HA -0.166 4.169 4.340 -0.009 0.000 0.210 177 L C 2.629 179.370 176.870 -0.214 0.000 1.092 177 L CA 1.051 55.630 54.840 -0.434 0.000 0.759 177 L CB -0.970 40.480 42.059 -1.015 0.000 0.903 177 L HN 0.401 nan 8.230 nan 0.000 0.435 178 A N 0.121 122.864 122.820 -0.130 0.000 1.873 178 A HA -0.201 4.113 4.320 -0.009 0.000 0.215 178 A C 2.195 179.671 177.584 -0.180 0.000 1.186 178 A CA 1.401 53.416 52.037 -0.037 0.000 0.616 178 A CB -0.614 18.378 19.000 -0.014 0.000 0.823 178 A HN 0.302 nan 8.150 nan 0.000 0.442 179 L N 0.392 121.431 121.223 -0.307 0.000 2.046 179 L HA -0.157 4.178 4.340 -0.009 0.000 0.208 179 L C 2.140 178.594 176.870 -0.693 0.000 1.077 179 L CA 2.437 56.945 54.840 -0.553 0.000 0.747 179 L CB -0.731 40.981 42.059 -0.578 0.000 0.896 179 L HN 0.534 nan 8.230 nan 0.000 0.432 180 E N -1.121 118.817 120.200 -0.436 0.000 2.153 180 E HA -0.282 4.062 4.350 -0.009 0.000 0.194 180 E C 2.056 178.570 176.600 -0.144 0.000 0.988 180 E CA 1.050 57.283 56.400 -0.277 0.000 0.811 180 E CB -0.111 29.487 29.700 -0.170 0.000 0.746 180 E HN 0.517 nan 8.360 nan 0.000 0.466 181 Q N 0.604 120.337 119.800 -0.112 0.000 2.079 181 Q HA -0.139 4.196 4.340 -0.009 0.000 0.200 181 Q C 1.983 177.984 176.000 0.002 0.000 0.974 181 Q CA 1.474 57.271 55.803 -0.010 0.000 0.840 181 Q CB -0.009 28.759 28.738 0.050 0.000 0.898 181 Q HN 0.131 nan 8.270 nan 0.000 0.430 182 M N -0.601 118.964 119.600 -0.058 0.000 2.213 182 M HA -0.117 4.357 4.480 -0.009 0.000 0.263 182 M C 1.927 178.301 176.300 0.123 0.000 1.062 182 M CA 1.649 56.972 55.300 0.038 0.000 1.105 182 M CB -1.284 31.337 32.600 0.035 0.000 1.385 182 M HN 0.436 nan 8.290 nan 0.000 0.417 183 H N -0.839 118.174 119.070 -0.096 0.000 2.389 183 H HA -0.032 4.517 4.556 -0.011 0.000 0.299 183 H C 2.363 177.695 175.328 0.007 0.000 1.081 183 H CA 0.788 56.797 56.048 -0.065 0.000 1.345 183 H CB 0.261 29.935 29.762 -0.147 0.000 1.393 183 H HN 0.337 nan 8.280 nan 0.000 0.520 184 R N 0.326 120.902 120.500 0.128 0.000 2.066 184 R HA -0.055 4.280 4.340 -0.009 0.000 0.232 184 R C 0.435 176.786 176.300 0.085 0.000 1.131 184 R CA 0.971 57.122 56.100 0.084 0.000 0.955 184 R CB 0.045 30.380 30.300 0.058 0.000 0.851 184 R HN 0.115 nan 8.270 nan 0.000 0.432 185 N N -0.036 118.720 118.700 0.093 0.000 2.664 185 N HA 0.173 4.908 4.740 -0.009 0.000 0.257 185 N C -2.425 173.158 175.510 0.122 0.000 1.108 185 N CA -2.181 50.925 53.050 0.093 0.000 0.822 185 N CB 1.640 40.173 38.487 0.076 0.000 1.199 185 N HN -0.239 nan 8.380 nan 0.000 0.529 186 P HA -0.077 nan 4.420 nan 0.000 0.223 186 P C 0.577 177.958 177.300 0.136 0.000 1.144 186 P CA 0.999 64.208 63.100 0.181 0.000 0.783 186 P CB 0.388 32.189 31.700 0.169 0.000 0.771 187 K N -1.595 118.869 120.400 0.107 0.000 2.404 187 K HA 0.142 4.457 4.320 -0.009 0.000 0.194 187 K C 0.307 176.966 176.600 0.099 0.000 1.023 187 K CA 0.265 56.607 56.287 0.092 0.000 1.094 187 K CB -0.853 31.687 32.500 0.068 0.000 0.841 187 K HN 0.119 nan 8.250 nan 0.000 0.523 188 T N 3.018 117.638 114.554 0.111 0.000 2.849 188 T HA -0.024 4.321 4.350 -0.009 0.000 0.289 188 T C 0.572 175.360 174.700 0.146 0.000 1.010 188 T CA 0.722 62.891 62.100 0.114 0.000 1.161 188 T CB 0.399 69.339 68.868 0.120 0.000 0.989 188 T HN 0.115 nan 8.240 nan 0.000 0.523 189 R N 1.643 122.212 120.500 0.115 0.000 2.828 189 R HA 0.482 4.817 4.340 -0.009 0.000 0.264 189 R C 0.369 176.718 176.300 0.081 0.000 1.022 189 R CA -1.168 54.996 56.100 0.107 0.000 1.021 189 R CB 1.447 31.766 30.300 0.031 0.000 1.163 189 R HN 0.534 nan 8.270 nan 0.000 0.494 190 R N 0.111 120.587 120.500 -0.040 0.000 2.638 190 R HA -0.036 4.299 4.340 -0.009 0.000 0.268 190 R C 0.627 176.873 176.300 -0.091 0.000 1.006 190 R CA 1.911 57.907 56.100 -0.173 0.000 1.088 190 R CB 0.023 29.903 30.300 -0.699 0.000 0.950 190 R HN 0.902 nan 8.270 nan 0.000 0.419 191 G N 2.762 111.543 108.800 -0.032 0.000 2.199 191 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.254 191 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.254 191 G C 0.551 175.444 174.900 -0.011 0.000 0.982 191 G CA 0.512 45.593 45.100 -0.031 0.000 0.632 191 G HN 0.741 nan 8.290 nan 0.000 0.529 192 E N -0.380 119.829 120.200 0.015 0.000 2.276 192 E HA 0.081 4.426 4.350 -0.009 0.000 0.193 192 E C 0.798 177.413 176.600 0.025 0.000 0.983 192 E CA 0.201 56.613 56.400 0.020 0.000 0.861 192 E CB 0.322 30.042 29.700 0.035 0.000 0.817 192 E HN 0.394 nan 8.360 nan 0.000 0.485 193 N N 0.883 119.608 118.700 0.042 0.000 2.352 193 N HA -0.020 4.715 4.740 -0.009 0.000 0.291 193 N C 0.471 175.972 175.510 -0.015 0.000 1.040 193 N CA 0.038 53.107 53.050 0.033 0.000 0.864 193 N CB 1.886 40.429 38.487 0.094 0.000 1.440 193 N HN 0.053 nan 8.380 nan 0.000 0.483 194 E N 2.820 122.927 120.200 -0.154 0.000 2.118 194 E HA -0.179 4.166 4.350 -0.009 0.000 0.195 194 E C 0.626 177.031 176.600 -0.324 0.000 0.992 194 E CA 1.213 57.423 56.400 -0.316 0.000 0.804 194 E CB -0.162 29.205 29.700 -0.555 0.000 0.741 194 E HN 0.693 nan 8.360 nan 0.000 0.458 195 W N 0.937 122.255 121.300 0.030 0.000 2.407 195 W HA -0.025 4.636 4.660 0.001 0.000 0.305 195 W C 2.485 179.025 176.519 0.034 0.000 1.196 195 W CA 0.386 57.746 57.345 0.025 0.000 1.311 195 W CB -0.322 29.137 29.460 -0.002 0.000 1.135 195 W HN -0.095 nan 8.180 nan 0.000 0.514 196 V N 0.803 120.857 119.914 0.235 0.000 2.407 196 V HA -0.301 3.814 4.120 -0.009 0.000 0.248 196 V C 1.552 177.769 176.094 0.205 0.000 1.055 196 V CA 2.097 64.495 62.300 0.163 0.000 1.049 196 V CB -0.831 31.098 31.823 0.176 0.000 0.662 196 V HN 0.084 nan 8.190 nan 0.000 0.455 197 D N -0.296 120.233 120.400 0.214 0.000 2.263 197 D HA -0.105 4.530 4.640 -0.009 0.000 0.208 197 D C 2.191 178.614 176.300 0.206 0.000 0.971 197 D CA 0.704 54.854 54.000 0.250 0.000 0.867 197 D CB -0.162 40.705 40.800 0.111 0.000 0.929 197 D HN 0.298 nan 8.370 nan 0.000 0.492 198 K N 0.337 120.836 120.400 0.165 0.000 2.217 198 K HA -0.002 4.312 4.320 -0.009 0.000 0.202 198 K C 1.883 178.608 176.600 0.208 0.000 1.051 198 K CA 0.251 56.656 56.287 0.197 0.000 0.952 198 K CB 0.002 32.662 32.500 0.266 0.000 0.736 198 K HN 0.229 nan 8.250 nan 0.000 0.453 199 I N -1.052 119.568 120.570 0.083 0.000 2.353 199 I HA -0.177 3.988 4.170 -0.009 0.000 0.248 199 I C 1.961 177.961 176.117 -0.195 0.000 1.119 199 I CA 0.845 62.056 61.300 -0.150 0.000 1.417 199 I CB -1.090 36.713 38.000 -0.328 0.000 1.078 199 I HN 0.167 nan 8.210 nan 0.000 0.421 200 W N 1.679 122.983 121.300 0.005 0.000 2.467 200 W HA -0.093 4.562 4.660 -0.008 0.000 0.275 200 W C 2.513 179.045 176.519 0.021 0.000 1.239 200 W CA 0.438 57.785 57.345 0.003 0.000 1.266 200 W CB -0.146 29.320 29.460 0.009 0.000 1.112 200 W HN 0.169 nan 8.180 nan 0.000 0.576 201 E N -0.038 120.304 120.200 0.236 0.000 2.106 201 E HA -0.226 4.119 4.350 -0.009 0.000 0.192 201 E C 2.023 178.707 176.600 0.139 0.000 0.984 201 E CA 1.181 57.684 56.400 0.172 0.000 0.806 201 E CB -0.360 29.426 29.700 0.142 0.000 0.750 201 E HN 0.170 nan 8.360 nan 0.000 0.458 202 L N 0.842 122.134 121.223 0.115 0.000 2.072 202 L HA -0.119 4.216 4.340 -0.009 0.000 0.205 202 L C 2.003 178.877 176.870 0.007 0.000 1.079 202 L CA 1.438 56.318 54.840 0.067 0.000 0.752 202 L CB -0.318 41.727 42.059 -0.023 0.000 0.906 202 L HN 0.093 nan 8.230 nan 0.000 0.436 203 L N -0.445 120.758 121.223 -0.033 0.000 2.079 203 L HA -0.223 4.111 4.340 -0.009 0.000 0.210 203 L C 2.215 179.159 176.870 0.124 0.000 1.081 203 L CA 1.336 56.166 54.840 -0.016 0.000 0.752 203 L CB -0.791 41.236 42.059 -0.055 0.000 0.896 203 L HN 0.295 nan 8.230 nan 0.000 0.433 204 D N 0.018 120.525 120.400 0.178 0.000 2.117 204 D HA -0.136 4.498 4.640 -0.009 0.000 0.198 204 D C 2.247 178.629 176.300 0.137 0.000 0.982 204 D CA 1.450 55.554 54.000 0.173 0.000 0.828 204 D CB -0.078 40.817 40.800 0.160 0.000 0.967 204 D HN 0.296 nan 8.370 nan 0.000 0.464 205 A N 0.532 123.421 122.820 0.114 0.000 1.933 205 A HA -0.132 4.182 4.320 -0.009 0.000 0.218 205 A C 2.348 180.015 177.584 0.137 0.000 1.175 205 A CA 0.882 52.984 52.037 0.109 0.000 0.628 205 A CB -0.669 18.376 19.000 0.074 0.000 0.814 205 A HN 0.202 nan 8.150 nan 0.000 0.444 206 I N -0.280 120.352 120.570 0.103 0.000 2.202 206 I HA -0.219 3.945 4.170 -0.009 0.000 0.242 206 I C 1.922 178.143 176.117 0.173 0.000 1.091 206 I CA 1.394 62.753 61.300 0.099 0.000 1.368 206 I CB -0.455 37.515 38.000 -0.050 0.000 1.058 206 I HN 0.243 nan 8.210 nan 0.000 0.410 207 D N 0.495 121.019 120.400 0.207 0.000 2.104 207 D HA -0.231 4.404 4.640 -0.009 0.000 0.194 207 D C 2.060 178.446 176.300 0.145 0.000 0.994 207 D CA 1.459 55.603 54.000 0.240 0.000 0.830 207 D CB -0.106 40.828 40.800 0.224 0.000 0.959 207 D HN 0.283 nan 8.370 nan 0.000 0.452 208 E N -0.609 119.668 120.200 0.129 0.000 2.060 208 E HA -0.118 4.226 4.350 -0.009 0.000 0.189 208 E C 1.985 178.634 176.600 0.081 0.000 0.974 208 E CA 0.603 57.062 56.400 0.098 0.000 0.808 208 E CB -0.396 29.369 29.700 0.108 0.000 0.768 208 E HN 0.275 nan 8.360 nan 0.000 0.453 209 Y N 0.400 120.689 120.300 -0.019 0.000 2.286 209 Y HA 0.199 4.744 4.550 -0.008 0.000 0.293 209 Y C 0.334 176.101 175.900 -0.221 0.000 1.124 209 Y CA 0.780 58.837 58.100 -0.072 0.000 1.178 209 Y CB 0.327 38.782 38.460 -0.009 0.000 1.010 209 Y HN -0.070 nan 8.280 nan 0.000 0.536 210 I N 4.813 125.296 120.570 -0.146 0.000 2.291 210 I HA 0.178 4.343 4.170 -0.009 0.000 0.292 210 I C -2.151 173.806 176.117 -0.266 0.000 1.064 210 I CA -1.995 59.132 61.300 -0.289 0.000 1.269 210 I CB 0.632 38.639 38.000 0.012 0.000 1.418 210 I HN 0.031 nan 8.210 nan 0.000 0.485 211 P HA 0.065 nan 4.420 nan 0.000 0.272 211 P C -0.400 176.837 177.300 -0.104 0.000 1.223 211 P CA -0.245 62.708 63.100 -0.245 0.000 0.784 211 P CB 0.698 32.222 31.700 -0.293 0.000 0.923 212 T N 4.942 119.464 114.554 -0.054 0.000 2.727 212 T HA 0.258 4.603 4.350 -0.009 0.000 0.295 212 T C -1.519 173.179 174.700 -0.003 0.000 0.915 212 T CA -0.679 61.407 62.100 -0.023 0.000 1.066 212 T CB -0.318 68.538 68.868 -0.020 0.000 0.891 212 T HN 0.434 nan 8.240 nan 0.000 0.516 213 P HA 0.230 nan 4.420 nan 0.000 0.272 213 P C -0.566 176.754 177.300 0.033 0.000 1.240 213 P CA -0.480 62.642 63.100 0.036 0.000 0.791 213 P CB 0.655 32.388 31.700 0.054 0.000 0.978 214 V N 3.474 123.409 119.914 0.035 0.000 2.488 214 V HA 0.158 4.273 4.120 -0.009 0.000 0.277 214 V C 1.026 177.143 176.094 0.038 0.000 1.046 214 V CA -0.335 61.984 62.300 0.033 0.000 0.986 214 V CB 0.153 31.993 31.823 0.029 0.000 0.989 214 V HN 0.479 nan 8.190 nan 0.000 0.475 215 R N 2.927 123.452 120.500 0.041 0.000 2.349 215 R HA 0.314 4.649 4.340 -0.009 0.000 0.299 215 R C -0.425 175.900 176.300 0.041 0.000 1.027 215 R CA -0.658 55.470 56.100 0.047 0.000 0.958 215 R CB 0.658 30.992 30.300 0.056 0.000 1.047 215 R HN 0.582 nan 8.270 nan 0.000 0.468 216 D N 2.954 123.378 120.400 0.040 0.000 2.713 216 D HA -0.001 4.634 4.640 -0.009 0.000 0.229 216 D C 1.434 177.760 176.300 0.043 0.000 1.136 216 D CA 0.085 54.106 54.000 0.036 0.000 1.010 216 D CB 0.356 41.173 40.800 0.029 0.000 1.084 216 D HN 0.323 nan 8.370 nan 0.000 0.495 217 V N -2.010 117.931 119.914 0.045 0.000 2.970 217 V HA -0.098 4.017 4.120 -0.009 0.000 0.260 217 V C 1.073 177.196 176.094 0.048 0.000 1.100 217 V CA 1.097 63.427 62.300 0.051 0.000 1.122 217 V CB -0.006 31.843 31.823 0.043 0.000 0.721 217 V HN 0.030 nan 8.190 nan 0.000 0.483 218 D N 0.334 120.757 120.400 0.039 0.000 2.340 218 D HA 0.142 4.777 4.640 -0.009 0.000 0.220 218 D C 0.782 177.104 176.300 0.037 0.000 1.039 218 D CA 0.420 54.440 54.000 0.034 0.000 0.866 218 D CB 0.332 41.147 40.800 0.026 0.000 0.913 218 D HN 0.582 nan 8.370 nan 0.000 0.523 219 K N 0.958 121.382 120.400 0.041 0.000 2.109 219 K HA 0.371 4.686 4.320 -0.009 0.000 0.243 219 K C -2.530 174.103 176.600 0.055 0.000 1.006 219 K CA -1.778 54.532 56.287 0.038 0.000 0.917 219 K CB 0.415 32.931 32.500 0.027 0.000 1.081 219 K HN -0.234 nan 8.250 nan 0.000 0.468 220 P HA -0.091 nan 4.420 nan 0.000 0.265 220 P C -0.625 176.731 177.300 0.093 0.000 1.193 220 P CA 0.019 63.163 63.100 0.072 0.000 0.765 220 P CB 0.185 31.910 31.700 0.042 0.000 0.823 221 F N 5.177 125.125 119.950 -0.002 0.000 2.629 221 F HA 0.220 4.741 4.527 -0.009 0.000 0.377 221 F C -0.358 175.440 175.800 -0.004 0.000 1.101 221 F CA 0.527 58.525 58.000 -0.004 0.000 1.301 221 F CB 0.056 39.052 39.000 -0.007 0.000 1.062 221 F HN 0.106 nan 8.300 nan 0.000 0.583 222 L N 9.483 130.133 121.223 -0.956 0.000 2.676 222 L HA 0.393 4.728 4.340 -0.009 0.000 0.262 222 L C -1.948 174.476 176.870 -0.744 0.000 0.932 222 L CA -0.502 53.876 54.840 -0.770 0.000 0.932 222 L CB 1.651 43.522 42.059 -0.313 0.000 1.355 222 L HN 0.901 nan 8.230 nan 0.000 0.421 223 M N 7.507 126.707 119.600 -0.666 0.000 2.183 223 M HA 0.533 5.008 4.480 -0.009 0.000 0.277 223 M C -2.788 173.416 176.300 -0.159 0.000 0.995 223 M CA -1.227 53.883 55.300 -0.316 0.000 0.969 223 M CB 2.708 35.202 32.600 -0.178 0.000 1.659 223 M HN 0.291 nan 8.290 nan 0.000 0.462 224 P HA 0.151 nan 4.420 nan 0.000 0.276 224 P C -0.855 176.434 177.300 -0.018 0.000 1.230 224 P CA -0.347 62.725 63.100 -0.046 0.000 0.776 224 P CB 0.861 32.552 31.700 -0.014 0.000 0.888 225 V N 3.700 123.604 119.914 -0.017 0.000 2.470 225 V HA 0.018 4.133 4.120 -0.009 0.000 0.276 225 V C 1.624 177.718 176.094 0.000 0.000 1.040 225 V CA 0.534 62.831 62.300 -0.004 0.000 1.008 225 V CB 0.722 32.535 31.823 -0.017 0.000 0.990 225 V HN 0.603 nan 8.190 nan 0.000 0.477 226 E N 3.720 123.933 120.200 0.021 0.000 2.057 226 E HA 0.034 4.378 4.350 -0.009 0.000 0.190 226 E C 0.246 176.847 176.600 0.002 0.000 0.969 226 E CA 1.073 57.491 56.400 0.029 0.000 0.812 226 E CB 0.395 30.135 29.700 0.066 0.000 0.777 226 E HN 0.797 nan 8.360 nan 0.000 0.455 227 D N -1.137 119.260 120.400 -0.006 0.000 2.583 227 D HA 0.349 4.984 4.640 -0.009 0.000 0.248 227 D C -1.409 174.724 176.300 -0.278 0.000 1.209 227 D CA -0.570 53.327 54.000 -0.172 0.000 0.848 227 D CB 2.400 43.125 40.800 -0.125 0.000 1.431 227 D HN -0.094 nan 8.370 nan 0.000 0.436 228 V N 1.641 121.197 119.914 -0.598 0.000 2.577 228 V HA 0.586 4.701 4.120 -0.009 0.000 0.303 228 V C -0.967 174.711 176.094 -0.694 0.000 1.042 228 V CA -0.570 61.475 62.300 -0.425 0.000 0.872 228 V CB 1.303 32.996 31.823 -0.216 0.000 0.998 228 V HN 0.406 nan 8.190 nan 0.000 0.423 229 F N 0.794 120.750 119.950 0.010 0.000 2.650 229 F HA 0.686 5.207 4.527 -0.009 0.000 0.320 229 F C 0.314 176.118 175.800 0.007 0.000 1.091 229 F CA -0.890 57.116 58.000 0.010 0.000 0.962 229 F CB 2.183 41.191 39.000 0.014 0.000 1.363 229 F HN 0.213 nan 8.300 nan 0.000 0.482 230 T N 2.439 117.123 114.554 0.218 0.000 2.809 230 T HA 0.478 4.822 4.350 -0.009 0.000 0.296 230 T C -0.166 174.594 174.700 0.100 0.000 1.015 230 T CA -0.373 61.797 62.100 0.116 0.000 0.954 230 T CB 0.235 69.147 68.868 0.074 0.000 0.950 230 T HN 0.317 nan 8.240 nan 0.000 0.450 231 I N 4.585 125.200 120.570 0.074 0.000 2.372 231 I HA 0.052 4.217 4.170 -0.009 0.000 0.298 231 I C 1.241 177.377 176.117 0.031 0.000 1.137 231 I CA -0.487 60.838 61.300 0.042 0.000 1.314 231 I CB -0.348 37.669 38.000 0.027 0.000 1.444 231 I HN 0.698 nan 8.210 nan 0.000 0.541 232 T N 2.741 117.312 114.554 0.029 0.000 2.447 232 T HA -0.050 4.295 4.350 -0.009 0.000 0.224 232 T C 1.256 175.965 174.700 0.016 0.000 1.058 232 T CA 0.278 62.392 62.100 0.022 0.000 1.224 232 T CB -0.069 68.811 68.868 0.018 0.000 1.029 232 T HN 1.111 nan 8.240 nan 0.000 0.475 233 G N 3.558 112.368 108.800 0.015 0.000 2.147 233 G HA2 -0.268 3.686 3.960 -0.009 0.000 0.244 233 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.244 233 G C 0.627 175.533 174.900 0.010 0.000 1.005 233 G CA 0.388 45.495 45.100 0.011 0.000 0.713 233 G HN 0.864 nan 8.290 nan 0.000 0.515 234 R N -1.415 119.094 120.500 0.014 0.000 2.729 234 R HA 0.472 4.807 4.340 -0.009 0.000 0.215 234 R C 1.093 177.402 176.300 0.015 0.000 0.970 234 R CA 0.596 56.704 56.100 0.012 0.000 1.196 234 R CB 1.018 31.326 30.300 0.012 0.000 1.670 234 R HN 1.612 nan 8.270 nan 0.000 0.575 235 G N 0.925 109.737 108.800 0.021 0.000 2.353 235 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.615 235 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.615 235 G C -0.525 174.397 174.900 0.036 0.000 1.280 235 G CA -0.525 44.589 45.100 0.023 0.000 1.000 235 G HN 0.099 nan 8.290 nan 0.000 0.516 236 T N -2.385 112.189 114.554 0.033 0.000 2.897 236 T HA 0.651 4.996 4.350 -0.009 0.000 0.294 236 T C 0.052 174.785 174.700 0.055 0.000 1.004 236 T CA 0.105 62.233 62.100 0.046 0.000 1.106 236 T CB 1.777 70.660 68.868 0.025 0.000 0.949 236 T HN 2.095 nan 8.240 nan 0.000 0.520 237 V N 1.538 121.506 119.914 0.090 0.000 2.709 237 V HA 0.790 4.904 4.120 -0.009 0.000 0.308 237 V C -0.627 175.539 176.094 0.120 0.000 1.062 237 V CA -0.763 61.597 62.300 0.101 0.000 0.901 237 V CB 1.461 33.355 31.823 0.117 0.000 1.003 237 V HN 1.421 nan 8.190 nan 0.000 0.425 238 A N 4.378 127.250 122.820 0.088 0.000 2.303 238 A HA 0.839 5.154 4.320 -0.009 0.000 0.320 238 A C 0.083 177.726 177.584 0.099 0.000 1.192 238 A CA -0.004 52.078 52.037 0.075 0.000 0.821 238 A CB 1.146 20.173 19.000 0.045 0.000 1.188 238 A HN 1.279 nan 8.150 nan 0.000 0.492 239 T N -0.170 114.462 114.554 0.129 0.000 2.945 239 T HA 0.896 5.240 4.350 -0.009 0.000 0.286 239 T C 0.201 174.959 174.700 0.097 0.000 1.025 239 T CA -0.089 62.088 62.100 0.129 0.000 1.039 239 T CB 1.791 70.784 68.868 0.209 0.000 1.068 239 T HN 2.131 nan 8.240 nan 0.000 0.497 240 G N 0.587 109.438 108.800 0.084 0.000 2.313 240 G HA2 0.422 4.376 3.960 -0.009 0.000 0.296 240 G HA3 0.422 4.376 3.960 -0.009 0.000 0.296 240 G C -1.770 173.169 174.900 0.064 0.000 1.356 240 G CA -1.107 44.035 45.100 0.070 0.000 0.833 240 G HN 0.760 nan 8.290 nan 0.000 0.552 241 R N 0.552 121.087 120.500 0.058 0.000 2.255 241 R HA 0.453 4.787 4.340 -0.009 0.000 0.326 241 R C 0.075 176.398 176.300 0.039 0.000 0.986 241 R CA -0.726 55.410 56.100 0.061 0.000 0.847 241 R CB 0.542 30.888 30.300 0.076 0.000 1.111 241 R HN 0.486 nan 8.270 nan 0.000 0.452 242 I N 4.198 124.799 120.570 0.052 0.000 2.662 242 I HA -0.112 4.053 4.170 -0.009 0.000 0.285 242 I C 1.735 177.862 176.117 0.018 0.000 1.161 242 I CA 0.527 61.855 61.300 0.046 0.000 1.415 242 I CB 0.717 38.801 38.000 0.140 0.000 1.385 242 I HN 0.694 nan 8.210 nan 0.000 0.552 243 E N 7.491 127.666 120.200 -0.041 0.000 2.112 243 E HA -0.030 4.314 4.350 -0.009 0.000 0.190 243 E C 0.325 176.918 176.600 -0.010 0.000 0.979 243 E CA 0.512 56.898 56.400 -0.025 0.000 0.814 243 E CB 0.483 30.152 29.700 -0.052 0.000 0.762 243 E HN 0.713 nan 8.360 nan 0.000 0.460 244 R N -2.091 118.393 120.500 -0.026 0.000 2.690 244 R HA 0.508 4.842 4.340 -0.009 0.000 0.269 244 R C -0.047 176.294 176.300 0.069 0.000 1.037 244 R CA -0.555 55.554 56.100 0.016 0.000 0.877 244 R CB 0.678 30.977 30.300 -0.001 0.000 1.255 244 R HN 0.116 nan 8.270 nan 0.000 0.467 245 G N 1.114 109.978 108.800 0.108 0.000 2.642 245 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.231 245 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.231 245 G C -1.217 173.820 174.900 0.228 0.000 1.338 245 G CA 0.058 45.267 45.100 0.181 0.000 0.883 245 G HN 0.763 nan 8.290 nan 0.000 0.570 246 K N -1.845 118.690 120.400 0.225 0.000 2.522 246 K HA 0.783 5.098 4.320 -0.009 0.000 0.275 246 K C -1.265 175.186 176.600 -0.247 0.000 1.006 246 K CA -0.639 55.685 56.287 0.061 0.000 0.890 246 K CB 3.003 35.504 32.500 0.002 0.000 1.475 246 K HN 1.166 nan 8.250 nan 0.000 0.441 247 V N 1.449 121.145 119.914 -0.364 0.000 2.969 247 V HA 0.615 4.729 4.120 -0.009 0.000 0.304 247 V C -2.094 173.818 176.094 -0.303 0.000 1.192 247 V CA -0.446 61.497 62.300 -0.595 0.000 0.962 247 V CB 1.968 33.111 31.823 -1.134 0.000 1.045 247 V HN 0.841 nan 8.190 nan 0.000 0.428 248 K N 3.839 124.091 120.400 -0.248 0.000 2.533 248 K HA 0.760 5.074 4.320 -0.009 0.000 0.272 248 K C -1.292 175.234 176.600 -0.124 0.000 0.985 248 K CA -0.964 55.233 56.287 -0.149 0.000 0.876 248 K CB 1.967 34.403 32.500 -0.106 0.000 1.452 248 K HN 0.379 nan 8.250 nan 0.000 0.439 249 V N 1.439 121.302 119.914 -0.085 0.000 2.720 249 V HA 0.158 4.272 4.120 -0.009 0.000 0.307 249 V C 1.439 177.496 176.094 -0.061 0.000 1.071 249 V CA 2.023 64.284 62.300 -0.065 0.000 1.199 249 V CB 0.143 31.939 31.823 -0.045 0.000 0.900 249 V HN 1.118 nan 8.190 nan 0.000 0.494 250 G N 3.543 112.310 108.800 -0.054 0.000 2.195 250 G HA2 -0.182 3.773 3.960 -0.009 0.000 0.246 250 G HA3 -0.182 3.773 3.960 -0.009 0.000 0.246 250 G C -0.078 174.790 174.900 -0.053 0.000 0.984 250 G CA 0.043 45.116 45.100 -0.046 0.000 0.633 250 G HN 0.678 nan 8.290 nan 0.000 0.525 251 D N 1.378 121.731 120.400 -0.078 0.000 2.350 251 D HA 0.438 5.073 4.640 -0.009 0.000 0.249 251 D C 0.462 176.724 176.300 -0.063 0.000 1.119 251 D CA 0.112 54.059 54.000 -0.089 0.000 0.886 251 D CB 0.848 41.550 40.800 -0.163 0.000 1.195 251 D HN 0.380 nan 8.370 nan 0.000 0.437 252 E N 0.658 120.835 120.200 -0.038 0.000 2.283 252 E HA 0.382 4.726 4.350 -0.009 0.000 0.278 252 E C -0.479 176.125 176.600 0.007 0.000 1.027 252 E CA -0.633 55.759 56.400 -0.014 0.000 0.843 252 E CB 1.612 31.308 29.700 -0.006 0.000 1.062 252 E HN 0.273 nan 8.360 nan 0.000 0.401 253 V N 0.085 120.015 119.914 0.026 0.000 3.007 253 V HA 0.520 4.635 4.120 -0.009 0.000 0.311 253 V C -0.628 175.499 176.094 0.056 0.000 1.120 253 V CA -1.001 61.346 62.300 0.077 0.000 0.980 253 V CB 2.079 33.980 31.823 0.130 0.000 1.033 253 V HN 0.562 nan 8.190 nan 0.000 0.429 254 E N 2.625 122.860 120.200 0.058 0.000 2.191 254 E HA 0.620 4.964 4.350 -0.009 0.000 0.274 254 E C -1.140 175.468 176.600 0.014 0.000 0.948 254 E CA -0.786 55.627 56.400 0.021 0.000 0.802 254 E CB 2.709 32.411 29.700 0.003 0.000 1.137 254 E HN 0.694 nan 8.360 nan 0.000 0.397 255 I N 3.127 123.693 120.570 -0.005 0.000 2.330 255 I HA 0.201 4.366 4.170 -0.009 0.000 0.286 255 I C -0.639 175.453 176.117 -0.042 0.000 1.025 255 I CA -0.678 60.612 61.300 -0.017 0.000 1.197 255 I CB 0.940 38.931 38.000 -0.015 0.000 1.358 255 I HN 0.109 nan 8.210 nan 0.000 0.467 256 V N 5.283 125.162 119.914 -0.058 0.000 2.483 256 V HA 0.903 5.017 4.120 -0.009 0.000 0.295 256 V C 0.555 176.589 176.094 -0.101 0.000 1.035 256 V CA -0.422 61.826 62.300 -0.086 0.000 0.896 256 V CB 1.143 32.905 31.823 -0.101 0.000 0.986 256 V HN 1.038 nan 8.190 nan 0.000 0.447 257 G N 2.399 111.130 108.800 -0.116 0.000 2.662 257 G HA2 0.030 3.985 3.960 -0.009 0.000 0.686 257 G HA3 0.030 3.985 3.960 -0.009 0.000 0.686 257 G C -0.075 174.769 174.900 -0.094 0.000 1.271 257 G CA -0.353 44.674 45.100 -0.122 0.000 0.816 257 G HN 1.316 nan 8.290 nan 0.000 0.608 258 L N -1.889 119.279 121.223 -0.092 0.000 3.832 258 L HA -0.313 4.021 4.340 -0.009 0.000 0.359 258 L C 2.169 179.002 176.870 -0.063 0.000 2.750 258 L CA 2.460 57.258 54.840 -0.071 0.000 2.342 258 L CB -1.807 40.215 42.059 -0.063 0.000 2.206 258 L HN 2.432 nan 8.230 nan 0.000 0.725 259 A N 0.179 122.963 122.820 -0.061 0.000 2.327 259 A HA 0.435 4.749 4.320 -0.009 0.000 0.255 259 A C -1.183 176.368 177.584 -0.054 0.000 1.099 259 A CA -0.061 51.944 52.037 -0.052 0.000 0.801 259 A CB -0.211 18.760 19.000 -0.048 0.000 1.062 259 A HN 0.210 nan 8.150 nan 0.000 0.496 260 P HA -0.025 nan 4.420 nan 0.000 0.217 260 P C -0.029 177.242 177.300 -0.048 0.000 1.150 260 P CA 1.258 64.332 63.100 -0.044 0.000 0.832 260 P CB 0.237 31.916 31.700 -0.034 0.000 0.787 261 E N -2.222 117.950 120.200 -0.047 0.000 2.393 261 E HA 0.261 4.606 4.350 -0.009 0.000 0.273 261 E C -0.596 175.973 176.600 -0.052 0.000 0.918 261 E CA -0.467 55.903 56.400 -0.050 0.000 0.773 261 E CB 1.229 30.906 29.700 -0.038 0.000 1.275 261 E HN -0.259 nan 8.360 nan 0.000 0.451 262 T N 1.704 116.224 114.554 -0.057 0.000 2.870 262 T HA 0.209 4.553 4.350 -0.009 0.000 0.300 262 T C 0.382 175.059 174.700 -0.038 0.000 0.989 262 T CA 0.109 62.176 62.100 -0.054 0.000 1.139 262 T CB 0.474 69.305 68.868 -0.061 0.000 0.920 262 T HN 0.182 nan 8.240 nan 0.000 0.537 263 R N 2.212 122.693 120.500 -0.031 0.000 2.532 263 R HA 0.500 4.835 4.340 -0.009 0.000 0.295 263 R C -0.606 175.686 176.300 -0.013 0.000 0.968 263 R CA -0.809 55.278 56.100 -0.021 0.000 0.916 263 R CB 0.900 31.188 30.300 -0.020 0.000 1.124 263 R HN 0.508 nan 8.270 nan 0.000 0.463 264 K N 2.291 122.685 120.400 -0.009 0.000 2.345 264 K HA 0.341 4.656 4.320 -0.009 0.000 0.255 264 K C -1.347 175.253 176.600 -0.002 0.000 0.934 264 K CA -0.416 55.870 56.287 -0.003 0.000 0.801 264 K CB 2.140 34.637 32.500 -0.004 0.000 1.137 264 K HN 0.648 nan 8.250 nan 0.000 0.424 265 T N 1.266 115.822 114.554 0.003 0.000 2.647 265 T HA 0.521 4.866 4.350 -0.009 0.000 0.295 265 T C -1.660 173.039 174.700 -0.002 0.000 1.126 265 T CA -0.530 61.571 62.100 0.000 0.000 1.040 265 T CB 1.380 70.249 68.868 0.001 0.000 1.472 265 T HN 0.229 nan 8.240 nan 0.000 0.500 266 V N 1.777 121.687 119.914 -0.007 0.000 2.604 266 V HA 0.536 4.651 4.120 -0.009 0.000 0.305 266 V C -0.128 175.954 176.094 -0.020 0.000 1.043 266 V CA -0.826 61.464 62.300 -0.016 0.000 0.888 266 V CB 1.913 33.725 31.823 -0.017 0.000 0.995 266 V HN 0.767 nan 8.190 nan 0.000 0.429 267 V N 4.034 123.927 119.914 -0.036 0.000 2.521 267 V HA 0.131 4.246 4.120 -0.009 0.000 0.286 267 V C 1.422 177.493 176.094 -0.037 0.000 1.034 267 V CA 0.938 63.212 62.300 -0.043 0.000 1.045 267 V CB 1.050 32.822 31.823 -0.084 0.000 0.974 267 V HN 1.145 nan 8.190 nan 0.000 0.480 268 T N 0.669 115.208 114.554 -0.025 0.000 3.023 268 T HA 0.443 4.788 4.350 -0.009 0.000 0.253 268 T C 0.602 175.289 174.700 -0.022 0.000 1.038 268 T CA 0.394 62.482 62.100 -0.021 0.000 0.962 268 T CB 0.511 69.372 68.868 -0.011 0.000 1.018 268 T HN 1.013 nan 8.240 nan 0.000 0.521 269 G N 0.068 108.852 108.800 -0.027 0.000 2.667 269 G HA2 0.527 4.482 3.960 -0.009 0.000 0.294 269 G HA3 0.527 4.482 3.960 -0.009 0.000 0.294 269 G C -2.129 172.749 174.900 -0.037 0.000 1.467 269 G CA -0.598 44.485 45.100 -0.027 0.000 0.852 269 G HN 0.267 nan 8.290 nan 0.000 0.521 270 V N 0.970 120.857 119.914 -0.044 0.000 2.612 270 V HA 0.586 4.701 4.120 -0.009 0.000 0.301 270 V C -0.589 175.468 176.094 -0.061 0.000 1.059 270 V CA -0.749 61.516 62.300 -0.058 0.000 0.886 270 V CB 1.613 33.389 31.823 -0.079 0.000 1.007 270 V HN 0.838 nan 8.190 nan 0.000 0.426 271 E N 3.808 123.962 120.200 -0.077 0.000 2.343 271 E HA 0.671 5.016 4.350 -0.009 0.000 0.270 271 E C -1.125 175.367 176.600 -0.180 0.000 0.895 271 E CA -1.169 55.175 56.400 -0.094 0.000 0.767 271 E CB 2.993 32.658 29.700 -0.059 0.000 1.248 271 E HN 0.556 nan 8.360 nan 0.000 0.440 272 M N 2.841 122.301 119.600 -0.234 0.000 2.078 272 M HA 0.253 4.728 4.480 -0.009 0.000 0.320 272 M C -0.971 175.191 176.300 -0.229 0.000 0.969 272 M CA -0.084 54.953 55.300 -0.440 0.000 0.929 272 M CB 0.157 32.218 32.600 -0.899 0.000 1.504 272 M HN 0.554 nan 8.290 nan 0.000 0.419 273 H N 4.614 123.563 119.070 -0.202 0.000 2.692 273 H HA -0.179 4.371 4.556 -0.009 0.000 0.316 273 H C -0.056 175.234 175.328 -0.064 0.000 1.176 273 H CA 1.207 57.179 56.048 -0.126 0.000 1.142 273 H CB -1.080 28.641 29.762 -0.069 0.000 1.475 273 H HN 0.962 nan 8.280 nan 0.000 0.423 274 R N -1.930 118.563 120.500 -0.010 0.000 3.878 274 R HA -0.189 4.146 4.340 -0.009 0.000 0.330 274 R C -0.332 175.982 176.300 0.024 0.000 1.186 274 R CA 1.500 57.599 56.100 -0.002 0.000 0.885 274 R CB -0.958 29.345 30.300 0.004 0.000 1.377 274 R HN 0.418 nan 8.270 nan 0.000 0.523 275 K N 0.486 120.909 120.400 0.039 0.000 2.270 275 K HA 0.297 4.611 4.320 -0.009 0.000 0.255 275 K C -0.130 176.502 176.600 0.053 0.000 0.936 275 K CA -0.693 55.641 56.287 0.078 0.000 0.809 275 K CB 1.861 34.470 32.500 0.182 0.000 1.131 275 K HN -0.133 nan 8.250 nan 0.000 0.427 276 T N 2.815 117.396 114.554 0.045 0.000 2.866 276 T HA -0.015 4.329 4.350 -0.009 0.000 0.293 276 T C -0.339 174.390 174.700 0.047 0.000 1.005 276 T CA 0.164 62.280 62.100 0.027 0.000 1.162 276 T CB -0.054 68.826 68.868 0.020 0.000 0.968 276 T HN 0.217 nan 8.240 nan 0.000 0.530 277 L N 3.941 125.169 121.223 0.009 0.000 2.333 277 L HA 0.339 4.674 4.340 -0.009 0.000 0.280 277 L C 1.256 178.122 176.870 -0.007 0.000 1.004 277 L CA -0.270 54.578 54.840 0.012 0.000 0.820 277 L CB 1.540 43.559 42.059 -0.068 0.000 1.247 277 L HN 0.698 nan 8.230 nan 0.000 0.416 278 Q N 2.665 122.471 119.800 0.011 0.000 2.014 278 Q HA -0.156 4.179 4.340 -0.009 0.000 0.207 278 Q C -0.204 175.777 176.000 -0.031 0.000 0.993 278 Q CA 2.065 57.863 55.803 -0.007 0.000 0.850 278 Q CB 0.251 28.991 28.738 0.002 0.000 0.916 278 Q HN 0.746 nan 8.270 nan 0.000 0.417 279 E N -1.450 118.729 120.200 -0.034 0.000 2.347 279 E HA 0.398 4.743 4.350 -0.009 0.000 0.285 279 E C -1.474 175.089 176.600 -0.063 0.000 0.925 279 E CA -0.291 56.074 56.400 -0.059 0.000 0.779 279 E CB 1.430 31.099 29.700 -0.051 0.000 1.233 279 E HN 0.328 nan 8.360 nan 0.000 0.414 280 G N 4.050 112.799 108.800 -0.085 0.000 2.415 280 G HA2 0.553 4.507 3.960 -0.009 0.000 0.269 280 G HA3 0.553 4.507 3.960 -0.009 0.000 0.269 280 G C 0.007 174.891 174.900 -0.026 0.000 1.209 280 G CA -0.470 44.586 45.100 -0.073 0.000 0.835 280 G HN 0.547 nan 8.290 nan 0.000 0.534 281 I N -0.778 119.787 120.570 -0.008 0.000 3.002 281 I HA 0.829 4.994 4.170 -0.009 0.000 0.310 281 I C 0.463 176.616 176.117 0.061 0.000 1.087 281 I CA -1.552 59.770 61.300 0.037 0.000 1.017 281 I CB 2.113 40.128 38.000 0.025 0.000 1.226 281 I HN 0.634 nan 8.210 nan 0.000 0.443 282 A N 2.490 125.359 122.820 0.082 0.000 2.584 282 A HA 0.413 4.727 4.320 -0.009 0.000 0.239 282 A C 1.301 178.933 177.584 0.081 0.000 1.043 282 A CA 1.018 53.102 52.037 0.079 0.000 0.756 282 A CB -1.015 18.025 19.000 0.067 0.000 0.963 282 A HN 1.997 nan 8.150 nan 0.000 0.511 283 G N 2.040 110.895 108.800 0.092 0.000 2.279 283 G HA2 -0.180 3.774 3.960 -0.009 0.000 0.223 283 G HA3 -0.180 3.774 3.960 -0.009 0.000 0.223 283 G C -0.055 174.963 174.900 0.196 0.000 1.015 283 G CA 0.224 45.413 45.100 0.149 0.000 0.621 283 G HN 0.818 nan 8.290 nan 0.000 0.506 284 D N 1.231 121.657 120.400 0.043 0.000 2.350 284 D HA 0.356 4.991 4.640 -0.009 0.000 0.249 284 D C -0.054 176.203 176.300 -0.073 0.000 1.119 284 D CA -0.058 53.844 54.000 -0.163 0.000 0.886 284 D CB 0.790 41.444 40.800 -0.243 0.000 1.195 284 D HN 0.225 nan 8.370 nan 0.000 0.437 285 N N 2.117 120.758 118.700 -0.099 0.000 2.485 285 N HA 0.246 4.980 4.740 -0.009 0.000 0.243 285 N C -0.744 174.663 175.510 -0.171 0.000 0.987 285 N CA -0.310 52.731 53.050 -0.015 0.000 0.940 285 N CB 0.814 39.397 38.487 0.160 0.000 1.122 285 N HN 0.223 nan 8.380 nan 0.000 0.509 286 V N 0.413 120.262 119.914 -0.109 0.000 3.164 286 V HA 0.920 5.034 4.120 -0.009 0.000 0.313 286 V C 0.345 176.402 176.094 -0.061 0.000 1.188 286 V CA -0.971 61.242 62.300 -0.145 0.000 1.058 286 V CB 1.320 33.064 31.823 -0.132 0.000 1.110 286 V HN 0.427 nan 8.190 nan 0.000 0.453 287 G N -0.078 108.683 108.800 -0.066 0.000 2.487 287 G HA2 0.600 4.555 3.960 -0.009 0.000 0.314 287 G HA3 0.600 4.555 3.960 -0.009 0.000 0.314 287 G C -1.165 173.734 174.900 -0.002 0.000 1.267 287 G CA -0.525 44.571 45.100 -0.007 0.000 0.937 287 G HN 0.956 nan 8.290 nan 0.000 0.481 288 V N 4.027 123.959 119.914 0.031 0.000 2.311 288 V HA 0.274 4.388 4.120 -0.009 0.000 0.275 288 V C -0.165 175.945 176.094 0.027 0.000 1.022 288 V CA -0.703 61.611 62.300 0.023 0.000 0.830 288 V CB 0.927 32.783 31.823 0.055 0.000 1.012 288 V HN 0.558 nan 8.190 nan 0.000 0.452 289 L N 6.525 127.755 121.223 0.011 0.000 2.367 289 L HA 0.414 4.749 4.340 -0.009 0.000 0.275 289 L C -0.051 176.824 176.870 0.009 0.000 1.129 289 L CA 0.635 55.484 54.840 0.015 0.000 0.839 289 L CB 0.517 42.581 42.059 0.007 0.000 1.133 289 L HN 0.427 nan 8.230 nan 0.000 0.453 290 L N 3.370 124.602 121.223 0.015 0.000 2.334 290 L HA 0.581 4.916 4.340 -0.009 0.000 0.273 290 L C 0.320 177.193 176.870 0.005 0.000 1.013 290 L CA -0.830 54.015 54.840 0.009 0.000 0.816 290 L CB 1.615 43.682 42.059 0.015 0.000 1.278 290 L HN 0.578 nan 8.230 nan 0.000 0.431 291 R N 1.047 121.547 120.500 -0.000 0.000 2.490 291 R HA 0.242 4.577 4.340 -0.009 0.000 0.280 291 R C 0.968 177.268 176.300 -0.001 0.000 1.077 291 R CA 0.644 56.743 56.100 -0.002 0.000 1.065 291 R CB 0.848 31.145 30.300 -0.005 0.000 1.003 291 R HN 0.873 nan 8.270 nan 0.000 0.470 292 G N 2.516 111.315 108.800 -0.001 0.000 2.393 292 G HA2 -0.283 3.671 3.960 -0.009 0.000 0.304 292 G HA3 -0.283 3.671 3.960 -0.009 0.000 0.304 292 G C 0.002 174.901 174.900 -0.002 0.000 0.977 292 G CA 0.926 46.026 45.100 -0.001 0.000 0.803 292 G HN 0.635 nan 8.290 nan 0.000 0.511 293 V N -1.849 118.065 119.914 -0.000 0.000 2.495 293 V HA 0.890 5.004 4.120 -0.009 0.000 0.298 293 V C 0.379 176.472 176.094 -0.001 0.000 1.031 293 V CA -0.294 62.005 62.300 -0.002 0.000 0.871 293 V CB 1.518 33.339 31.823 -0.002 0.000 0.988 293 V HN 0.994 nan 8.190 nan 0.000 0.432 294 S N 4.529 120.226 115.700 -0.005 0.000 2.669 294 S HA 0.395 4.859 4.470 -0.009 0.000 0.270 294 S C 0.964 175.558 174.600 -0.011 0.000 1.225 294 S CA -0.221 57.977 58.200 -0.005 0.000 0.991 294 S CB 0.935 64.131 63.200 -0.006 0.000 0.987 294 S HN 1.092 nan 8.310 nan 0.000 0.552 295 R N -0.068 120.425 120.500 -0.012 0.000 2.357 295 R HA 0.106 4.441 4.340 -0.009 0.000 0.202 295 R C 0.222 176.501 176.300 -0.036 0.000 1.047 295 R CA 0.653 56.736 56.100 -0.028 0.000 1.034 295 R CB -0.320 29.962 30.300 -0.030 0.000 0.875 295 R HN 0.544 nan 8.270 nan 0.000 0.473 296 E N 1.120 121.304 120.200 -0.026 0.000 2.481 296 E HA 0.011 4.356 4.350 -0.009 0.000 0.198 296 E C 0.439 177.022 176.600 -0.028 0.000 1.027 296 E CA 0.350 56.733 56.400 -0.028 0.000 0.900 296 E CB 0.677 30.364 29.700 -0.021 0.000 0.993 296 E HN 0.601 nan 8.360 nan 0.000 0.482 297 E N 0.115 120.299 120.200 -0.026 0.000 2.511 297 E HA 0.132 4.477 4.350 -0.009 0.000 0.209 297 E C -0.089 176.494 176.600 -0.028 0.000 0.986 297 E CA -0.044 56.341 56.400 -0.025 0.000 0.974 297 E CB 1.871 31.561 29.700 -0.018 0.000 1.030 297 E HN -0.150 nan 8.360 nan 0.000 0.490 298 V N 1.844 121.739 119.914 -0.033 0.000 2.760 298 V HA 0.377 4.492 4.120 -0.009 0.000 0.309 298 V C -1.725 174.337 176.094 -0.053 0.000 1.077 298 V CA -0.469 61.809 62.300 -0.035 0.000 0.910 298 V CB 1.854 33.663 31.823 -0.023 0.000 1.008 298 V HN 0.253 nan 8.190 nan 0.000 0.424 299 E N 5.096 125.262 120.200 -0.056 0.000 2.430 299 E HA 0.453 4.798 4.350 -0.009 0.000 0.279 299 E C -0.961 175.599 176.600 -0.067 0.000 1.003 299 E CA -1.174 55.183 56.400 -0.072 0.000 0.801 299 E CB 1.649 31.308 29.700 -0.067 0.000 1.313 299 E HN 0.722 nan 8.360 nan 0.000 0.459 300 R N 0.020 120.473 120.500 -0.078 0.000 2.585 300 R HA 0.221 4.555 4.340 -0.009 0.000 0.275 300 R C 0.766 177.038 176.300 -0.045 0.000 1.018 300 R CA 1.958 58.023 56.100 -0.060 0.000 1.072 300 R CB -0.204 30.057 30.300 -0.065 0.000 0.953 300 R HN 0.914 nan 8.270 nan 0.000 0.419 301 G N 2.253 111.034 108.800 -0.031 0.000 2.313 301 G HA2 -0.262 3.692 3.960 -0.009 0.000 0.215 301 G HA3 -0.262 3.692 3.960 -0.009 0.000 0.215 301 G C 0.014 174.892 174.900 -0.036 0.000 1.023 301 G CA 0.007 45.091 45.100 -0.026 0.000 0.626 301 G HN 0.613 nan 8.290 nan 0.000 0.503 302 Q N 0.217 119.990 119.800 -0.045 0.000 2.396 302 Q HA 0.575 4.910 4.340 -0.009 0.000 0.221 302 Q C 0.321 176.289 176.000 -0.052 0.000 1.025 302 Q CA 0.153 55.924 55.803 -0.055 0.000 0.946 302 Q CB 2.136 30.843 28.738 -0.051 0.000 1.224 302 Q HN 0.983 nan 8.270 nan 0.000 0.539 303 V N -1.521 118.354 119.914 -0.065 0.000 2.823 303 V HA 0.602 4.716 4.120 -0.009 0.000 0.312 303 V C -0.945 175.105 176.094 -0.073 0.000 1.072 303 V CA -1.034 61.218 62.300 -0.080 0.000 0.937 303 V CB 1.462 33.222 31.823 -0.105 0.000 1.013 303 V HN 0.584 nan 8.190 nan 0.000 0.430 304 L N 3.903 125.074 121.223 -0.086 0.000 2.309 304 L HA 0.955 5.290 4.340 -0.009 0.000 0.282 304 L C 0.291 177.078 176.870 -0.138 0.000 1.036 304 L CA -0.239 54.598 54.840 -0.005 0.000 0.806 304 L CB 1.477 43.621 42.059 0.143 0.000 1.220 304 L HN 1.117 nan 8.230 nan 0.000 0.429 305 A N 3.030 125.854 122.820 0.007 0.000 2.610 305 A HA 0.410 4.724 4.320 -0.009 0.000 0.291 305 A C -1.096 176.591 177.584 0.172 0.000 1.086 305 A CA -0.792 51.231 52.037 -0.022 0.000 0.677 305 A CB 1.544 20.485 19.000 -0.098 0.000 1.278 305 A HN 0.640 nan 8.150 nan 0.000 0.414 306 K N 1.037 121.560 120.400 0.204 0.000 2.484 306 K HA 0.219 4.534 4.320 -0.009 0.000 0.280 306 K C -2.355 174.291 176.600 0.077 0.000 1.013 306 K CA -0.963 55.422 56.287 0.164 0.000 1.029 306 K CB 0.077 32.660 32.500 0.138 0.000 0.902 306 K HN 0.290 nan 8.250 nan 0.000 0.481 307 P HA -0.088 nan 4.420 nan 0.000 0.260 307 P C 0.221 177.531 177.300 0.018 0.000 1.172 307 P CA 1.272 64.388 63.100 0.028 0.000 0.760 307 P CB 0.474 32.187 31.700 0.021 0.000 0.773 308 G N 2.764 111.567 108.800 0.005 0.000 2.184 308 G HA2 -0.323 3.632 3.960 -0.009 0.000 0.264 308 G HA3 -0.323 3.632 3.960 -0.009 0.000 0.264 308 G C 1.184 176.087 174.900 0.004 0.000 0.975 308 G CA 0.645 45.746 45.100 0.002 0.000 0.642 308 G HN 0.585 nan 8.290 nan 0.000 0.536 309 S N -1.111 114.592 115.700 0.006 0.000 2.446 309 S HA 0.534 4.998 4.470 -0.009 0.000 0.225 309 S C 0.859 175.455 174.600 -0.008 0.000 1.016 309 S CA 0.995 59.197 58.200 0.004 0.000 0.943 309 S CB 0.624 63.830 63.200 0.010 0.000 0.786 309 S HN 1.226 nan 8.310 nan 0.000 0.508 310 I N 1.508 122.065 120.570 -0.022 0.000 2.827 310 I HA 0.443 4.607 4.170 -0.009 0.000 0.298 310 I C -1.339 174.742 176.117 -0.059 0.000 1.235 310 I CA -0.476 60.804 61.300 -0.033 0.000 1.021 310 I CB 2.227 40.194 38.000 -0.056 0.000 1.259 310 I HN 0.283 nan 8.210 nan 0.000 0.427 311 T N 3.459 117.970 114.554 -0.072 0.000 2.924 311 T HA 0.680 5.025 4.350 -0.009 0.000 0.291 311 T C -2.934 171.493 174.700 -0.456 0.000 1.045 311 T CA -2.034 59.939 62.100 -0.211 0.000 1.015 311 T CB 1.811 70.581 68.868 -0.164 0.000 1.103 311 T HN 0.332 nan 8.240 nan 0.000 0.496 312 P HA 0.435 nan 4.420 nan 0.000 0.285 312 P C -1.133 175.682 177.300 -0.807 0.000 1.259 312 P CA -0.253 62.543 63.100 -0.507 0.000 0.794 312 P CB 0.688 32.212 31.700 -0.293 0.000 0.940 313 H N 0.998 119.980 119.070 -0.146 0.000 2.990 313 H HA 0.356 4.907 4.556 -0.009 0.000 0.343 313 H C 0.687 175.948 175.328 -0.112 0.000 1.270 313 H CA -0.378 55.602 56.048 -0.114 0.000 1.118 313 H CB 1.997 31.690 29.762 -0.114 0.000 1.861 313 H HN 0.393 nan 8.280 nan 0.000 0.544 314 T N -2.713 111.899 114.554 0.096 0.000 2.980 314 T HA 0.182 4.527 4.350 -0.009 0.000 0.252 314 T C 0.506 175.271 174.700 0.108 0.000 0.962 314 T CA -0.137 61.994 62.100 0.051 0.000 0.932 314 T CB 1.111 69.983 68.868 0.006 0.000 1.188 314 T HN 0.286 nan 8.240 nan 0.000 0.500 315 K N 0.968 121.440 120.400 0.120 0.000 2.323 315 K HA 0.617 4.931 4.320 -0.009 0.000 0.259 315 K C -1.545 175.152 176.600 0.162 0.000 0.947 315 K CA -1.103 55.222 56.287 0.064 0.000 0.819 315 K CB 1.156 33.655 32.500 -0.001 0.000 1.109 315 K HN 0.360 nan 8.250 nan 0.000 0.429 316 F N -0.274 119.629 119.950 -0.078 0.000 2.741 316 F HA 0.487 5.008 4.527 -0.009 0.000 0.313 316 F C -1.188 174.610 175.800 -0.003 0.000 1.153 316 F CA -1.149 56.815 58.000 -0.060 0.000 0.931 316 F CB 1.031 39.984 39.000 -0.078 0.000 1.335 316 F HN 0.368 nan 8.300 nan 0.000 0.460 317 E N 0.779 121.058 120.200 0.131 0.000 2.212 317 E HA 0.814 5.158 4.350 -0.009 0.000 0.270 317 E C -1.189 175.544 176.600 0.223 0.000 0.956 317 E CA -1.330 55.105 56.400 0.058 0.000 0.825 317 E CB 2.176 31.909 29.700 0.056 0.000 1.167 317 E HN 0.951 nan 8.360 nan 0.000 0.400 318 A N 1.113 123.999 122.820 0.110 0.000 2.604 318 A HA 0.493 4.808 4.320 -0.009 0.000 0.295 318 A C -1.048 176.491 177.584 -0.075 0.000 1.067 318 A CA -0.874 51.276 52.037 0.189 0.000 0.683 318 A CB 1.558 20.915 19.000 0.594 0.000 1.281 318 A HN 0.540 nan 8.150 nan 0.000 0.407 319 S N 0.501 116.176 115.700 -0.042 0.000 2.452 319 S HA 0.672 5.136 4.470 -0.009 0.000 0.284 319 S C -0.412 174.076 174.600 -0.187 0.000 1.171 319 S CA -0.519 57.608 58.200 -0.121 0.000 1.064 319 S CB 0.866 64.032 63.200 -0.057 0.000 0.967 319 S HN 1.125 nan 8.310 nan 0.000 0.484 320 V N 3.851 123.598 119.914 -0.278 0.000 2.656 320 V HA 0.417 4.532 4.120 -0.009 0.000 0.307 320 V C -1.246 174.772 176.094 -0.127 0.000 1.051 320 V CA -0.927 61.224 62.300 -0.248 0.000 0.893 320 V CB 1.724 33.324 31.823 -0.372 0.000 0.999 320 V HN 0.918 nan 8.190 nan 0.000 0.426 321 Y N 4.317 124.495 120.300 -0.203 0.000 2.335 321 Y HA 0.641 5.185 4.550 -0.009 0.000 0.339 321 Y C -0.301 175.488 175.900 -0.186 0.000 0.987 321 Y CA -0.781 57.221 58.100 -0.163 0.000 1.140 321 Y CB 1.576 39.958 38.460 -0.131 0.000 1.173 321 Y HN 0.401 nan 8.280 nan 0.000 0.486 322 V N 8.255 127.678 119.914 -0.818 0.000 2.408 322 V HA 0.111 4.225 4.120 -0.009 0.000 0.267 322 V C 0.032 175.585 176.094 -0.902 0.000 1.047 322 V CA -0.680 61.178 62.300 -0.736 0.000 0.937 322 V CB 0.295 31.764 31.823 -0.591 0.000 0.999 322 V HN 0.620 nan 8.190 nan 0.000 0.472 323 L N 5.904 126.825 121.223 -0.503 0.000 2.514 323 L HA 0.121 4.455 4.340 -0.009 0.000 0.280 323 L C 0.818 177.596 176.870 -0.154 0.000 1.223 323 L CA 0.812 55.491 54.840 -0.269 0.000 0.864 323 L CB -0.010 42.045 42.059 -0.008 0.000 1.118 323 L HN 0.566 nan 8.230 nan 0.000 0.494 324 K N 2.305 122.678 120.400 -0.045 0.000 2.138 324 K HA 0.064 4.379 4.320 -0.009 0.000 0.251 324 K C 0.969 177.594 176.600 0.042 0.000 1.015 324 K CA -0.437 55.854 56.287 0.008 0.000 0.917 324 K CB 0.618 33.154 32.500 0.059 0.000 1.021 324 K HN 0.440 nan 8.250 nan 0.000 0.485 325 K N 1.430 121.864 120.400 0.057 0.000 2.147 325 K HA -0.185 4.129 4.320 -0.009 0.000 0.205 325 K C 0.722 177.360 176.600 0.064 0.000 1.049 325 K CA 1.660 57.994 56.287 0.078 0.000 0.936 325 K CB 0.187 32.746 32.500 0.099 0.000 0.722 325 K HN 0.427 nan 8.250 nan 0.000 0.446 326 E N 0.697 120.929 120.200 0.054 0.000 2.516 326 E HA -0.086 4.258 4.350 -0.009 0.000 0.199 326 E C 0.242 176.876 176.600 0.056 0.000 1.069 326 E CA 0.735 57.163 56.400 0.045 0.000 0.876 326 E CB 0.302 30.022 29.700 0.033 0.000 0.843 326 E HN 0.410 nan 8.360 nan 0.000 0.530 327 E N -1.010 119.233 120.200 0.072 0.000 2.624 327 E HA 0.247 4.592 4.350 -0.009 0.000 0.210 327 E C 0.683 177.336 176.600 0.089 0.000 0.997 327 E CA 0.201 56.654 56.400 0.088 0.000 0.999 327 E CB 0.934 30.700 29.700 0.109 0.000 1.040 327 E HN 0.242 nan 8.360 nan 0.000 0.469 328 G N 0.979 109.828 108.800 0.082 0.000 2.176 328 G HA2 -0.268 3.686 3.960 -0.009 0.000 0.253 328 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.253 328 G C 0.647 175.588 174.900 0.068 0.000 0.979 328 G CA -0.184 44.962 45.100 0.077 0.000 0.641 328 G HN 0.492 nan 8.290 nan 0.000 0.530 329 G N -0.603 108.237 108.800 0.066 0.000 2.494 329 G HA2 0.591 4.545 3.960 -0.009 0.000 0.270 329 G HA3 0.591 4.545 3.960 -0.009 0.000 0.270 329 G C 0.276 175.223 174.900 0.078 0.000 1.423 329 G CA -0.430 44.709 45.100 0.066 0.000 1.055 329 G HN 0.492 nan 8.290 nan 0.000 0.536 330 R N -1.058 119.485 120.500 0.073 0.000 2.596 330 R HA 0.279 4.613 4.340 -0.009 0.000 0.267 330 R C 1.235 177.569 176.300 0.057 0.000 1.026 330 R CA -0.659 55.473 56.100 0.054 0.000 1.087 330 R CB 0.928 31.218 30.300 -0.016 0.000 1.132 330 R HN 0.821 nan 8.270 nan 0.000 0.531 331 H N -1.337 117.749 119.070 0.027 0.000 2.563 331 H HA 0.053 4.603 4.556 -0.009 0.000 0.264 331 H C 0.031 175.369 175.328 0.017 0.000 0.957 331 H CA 0.115 56.174 56.048 0.018 0.000 1.173 331 H CB 0.157 29.926 29.762 0.012 0.000 1.420 331 H HN 0.446 nan 8.280 nan 0.000 0.551 332 T N -0.888 113.444 114.554 -0.370 0.000 2.928 332 T HA 0.587 4.931 4.350 -0.009 0.000 0.284 332 T C 0.853 175.513 174.700 -0.067 0.000 1.008 332 T CA -0.333 61.631 62.100 -0.226 0.000 1.057 332 T CB 2.391 71.080 68.868 -0.299 0.000 1.018 332 T HN 0.340 nan 8.240 nan 0.000 0.493 333 G N 0.369 109.171 108.800 0.004 0.000 2.532 333 G HA2 0.565 4.520 3.960 -0.009 0.000 0.291 333 G HA3 0.565 4.520 3.960 -0.009 0.000 0.291 333 G C -0.879 174.107 174.900 0.143 0.000 1.349 333 G CA -0.894 44.263 45.100 0.094 0.000 1.038 333 G HN 0.552 nan 8.290 nan 0.000 0.518 334 F N -0.184 119.647 119.950 -0.199 0.000 2.380 334 F HA 0.623 5.144 4.527 -0.009 0.000 0.325 334 F C 0.337 175.987 175.800 -0.250 0.000 1.136 334 F CA -0.937 56.807 58.000 -0.427 0.000 1.171 334 F CB 1.122 39.936 39.000 -0.310 0.000 1.230 334 F HN 0.369 nan 8.300 nan 0.000 0.554 335 F N -2.329 117.521 119.950 -0.166 0.000 2.645 335 F HA 0.625 5.147 4.527 -0.009 0.000 0.310 335 F C -0.590 175.170 175.800 -0.068 0.000 1.102 335 F CA -1.564 56.371 58.000 -0.108 0.000 0.952 335 F CB 0.478 39.397 39.000 -0.135 0.000 1.326 335 F HN 0.139 nan 8.300 nan 0.000 0.456 336 S N 0.686 116.459 115.700 0.123 0.000 2.533 336 S HA 0.441 4.906 4.470 -0.009 0.000 0.282 336 S C 0.964 175.655 174.600 0.153 0.000 1.304 336 S CA 0.650 58.884 58.200 0.056 0.000 1.063 336 S CB 0.484 63.720 63.200 0.059 0.000 0.881 336 S HN 1.757 nan 8.310 nan 0.000 0.493 337 G N 1.642 110.479 108.800 0.061 0.000 2.213 337 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.226 337 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.226 337 G C -0.069 174.897 174.900 0.110 0.000 0.992 337 G CA -0.187 44.980 45.100 0.111 0.000 0.632 337 G HN 0.713 nan 8.290 nan 0.000 0.511 338 Y N 2.389 122.505 120.300 -0.306 0.000 2.620 338 Y HA 0.527 5.071 4.550 -0.009 0.000 0.330 338 Y C 0.966 176.709 175.900 -0.261 0.000 1.186 338 Y CA -0.362 57.391 58.100 -0.578 0.000 1.467 338 Y CB 0.375 38.038 38.460 -1.328 0.000 1.262 338 Y HN 0.202 nan 8.280 nan 0.000 0.550 339 R N 7.519 127.815 120.500 -0.339 0.000 2.724 339 R HA 0.279 4.614 4.340 -0.009 0.000 0.284 339 R C -2.463 173.591 176.300 -0.410 0.000 1.481 339 R CA -1.573 54.365 56.100 -0.270 0.000 1.652 339 R CB 0.464 30.711 30.300 -0.088 0.000 1.175 339 R HN 0.507 nan 8.270 nan 0.000 0.613 340 P HA 0.137 nan 4.420 nan 0.000 0.297 340 P C -0.788 176.374 177.300 -0.231 0.000 1.307 340 P CA -0.545 62.195 63.100 -0.600 0.000 0.773 340 P CB 0.906 32.024 31.700 -0.970 0.000 1.265 341 Q N -0.228 119.474 119.800 -0.164 0.000 2.257 341 Q HA 0.406 4.740 4.340 -0.009 0.000 0.255 341 Q C -0.864 175.118 176.000 -0.031 0.000 0.920 341 Q CA -0.162 55.644 55.803 0.005 0.000 0.927 341 Q CB 0.560 29.341 28.738 0.071 0.000 1.229 341 Q HN 0.358 nan 8.270 nan 0.000 0.433 342 F N 2.195 122.171 119.950 0.044 0.000 2.385 342 F HA 0.257 4.778 4.527 -0.009 0.000 0.360 342 F C -0.322 175.433 175.800 -0.075 0.000 1.122 342 F CA -0.741 57.284 58.000 0.042 0.000 1.090 342 F CB 0.683 39.681 39.000 -0.005 0.000 1.150 342 F HN 0.348 nan 8.300 nan 0.000 0.472 343 Y N 3.883 124.148 120.300 -0.058 0.000 2.477 343 Y HA 0.381 4.926 4.550 -0.009 0.000 0.349 343 Y C -0.708 175.098 175.900 -0.158 0.000 0.977 343 Y CA -0.824 57.250 58.100 -0.042 0.000 1.214 343 Y CB 0.209 38.661 38.460 -0.014 0.000 1.124 343 Y HN 0.341 nan 8.280 nan 0.000 0.521 344 F N 3.471 123.526 119.950 0.176 0.000 2.427 344 F HA 0.514 5.035 4.527 -0.009 0.000 0.348 344 F C 0.816 176.661 175.800 0.074 0.000 1.125 344 F CA -1.248 56.824 58.000 0.120 0.000 0.989 344 F CB 1.190 40.200 39.000 0.016 0.000 1.165 344 F HN 0.536 nan 8.300 nan 0.000 0.442 345 R N 0.019 120.664 120.500 0.242 0.000 3.830 345 R HA -0.287 4.047 4.340 -0.009 0.000 0.431 345 R C 1.253 177.626 176.300 0.122 0.000 0.243 345 R CA 2.332 58.520 56.100 0.146 0.000 1.371 345 R CB -1.630 28.732 30.300 0.103 0.000 0.946 345 R HN 0.710 nan 8.270 nan 0.000 0.585 346 T N -1.427 113.177 114.554 0.083 0.000 3.235 346 T HA 0.233 4.577 4.350 -0.009 0.000 0.251 346 T C 0.437 175.161 174.700 0.040 0.000 1.060 346 T CA 0.679 62.816 62.100 0.062 0.000 0.949 346 T CB 0.467 69.355 68.868 0.034 0.000 1.020 346 T HN 0.454 nan 8.240 nan 0.000 0.564 347 T N 1.570 116.146 114.554 0.037 0.000 2.754 347 T HA 0.493 4.838 4.350 -0.009 0.000 0.296 347 T C -2.469 172.137 174.700 -0.156 0.000 1.205 347 T CA -0.744 61.331 62.100 -0.042 0.000 1.009 347 T CB 1.890 70.740 68.868 -0.031 0.000 1.368 347 T HN 0.478 nan 8.240 nan 0.000 0.509 348 D N 0.973 121.199 120.400 -0.290 0.000 2.964 348 D HA 0.553 5.187 4.640 -0.009 0.000 0.234 348 D C -1.326 174.857 176.300 -0.195 0.000 1.223 348 D CA -0.457 53.236 54.000 -0.512 0.000 0.889 348 D CB 1.715 41.740 40.800 -1.291 0.000 1.609 348 D HN 0.382 nan 8.370 nan 0.000 0.523 349 V N 1.092 120.990 119.914 -0.027 0.000 2.789 349 V HA 0.358 4.473 4.120 -0.009 0.000 0.311 349 V C 0.358 176.532 176.094 0.133 0.000 1.073 349 V CA -0.720 61.606 62.300 0.042 0.000 0.921 349 V CB 2.062 33.925 31.823 0.066 0.000 1.009 349 V HN 0.693 nan 8.190 nan 0.000 0.426 350 T N 3.013 117.614 114.554 0.078 0.000 2.916 350 T HA 0.507 4.851 4.350 -0.009 0.000 0.303 350 T C 0.366 175.134 174.700 0.114 0.000 1.025 350 T CA 0.274 62.438 62.100 0.106 0.000 1.142 350 T CB 0.884 69.769 68.868 0.028 0.000 0.947 350 T HN 1.073 nan 8.240 nan 0.000 0.544 351 G N 0.965 109.884 108.800 0.198 0.000 2.638 351 G HA2 0.555 4.510 3.960 -0.009 0.000 0.302 351 G HA3 0.555 4.510 3.960 -0.009 0.000 0.302 351 G C -1.115 173.797 174.900 0.021 0.000 1.365 351 G CA -0.634 44.431 45.100 -0.058 0.000 0.987 351 G HN 0.675 nan 8.290 nan 0.000 0.495 352 V N 1.888 121.754 119.914 -0.080 0.000 2.406 352 V HA 0.312 4.427 4.120 -0.009 0.000 0.272 352 V C 0.430 176.483 176.094 -0.069 0.000 1.043 352 V CA -0.632 61.636 62.300 -0.055 0.000 0.915 352 V CB 1.188 32.981 31.823 -0.049 0.000 0.988 352 V HN 0.525 nan 8.190 nan 0.000 0.466 353 V N 4.672 124.555 119.914 -0.052 0.000 2.649 353 V HA 0.395 4.510 4.120 -0.009 0.000 0.292 353 V C -0.001 176.023 176.094 -0.116 0.000 1.055 353 V CA -0.268 61.969 62.300 -0.106 0.000 1.023 353 V CB 1.504 33.194 31.823 -0.221 0.000 0.992 353 V HN 0.937 nan 8.190 nan 0.000 0.480 354 Q N 4.046 123.788 119.800 -0.097 0.000 2.294 354 Q HA 0.522 4.857 4.340 -0.009 0.000 0.264 354 Q C -1.329 174.672 176.000 0.002 0.000 0.992 354 Q CA -0.210 55.570 55.803 -0.037 0.000 0.747 354 Q CB 1.428 30.160 28.738 -0.010 0.000 1.262 354 Q HN 0.694 nan 8.270 nan 0.000 0.452 355 L N 4.831 126.049 121.223 -0.008 0.000 2.421 355 L HA 0.613 4.948 4.340 -0.009 0.000 0.263 355 L C -1.786 175.127 176.870 0.072 0.000 1.122 355 L CA -2.131 52.741 54.840 0.054 0.000 0.804 355 L CB 0.580 42.658 42.059 0.031 0.000 1.150 355 L HN 0.548 nan 8.230 nan 0.000 0.457 356 P HA 0.091 nan 4.420 nan 0.000 0.269 356 P C -2.485 174.845 177.300 0.050 0.000 1.217 356 P CA -0.780 62.362 63.100 0.069 0.000 0.783 356 P CB -0.223 31.521 31.700 0.074 0.000 0.898 357 P HA 0.042 nan 4.420 nan 0.000 0.265 357 P C 1.024 178.342 177.300 0.031 0.000 1.193 357 P CA 1.426 64.545 63.100 0.031 0.000 0.765 357 P CB 0.048 31.763 31.700 0.025 0.000 0.823 358 G N 1.334 110.150 108.800 0.028 0.000 2.363 358 G HA2 -0.244 3.710 3.960 -0.009 0.000 0.238 358 G HA3 -0.244 3.710 3.960 -0.009 0.000 0.238 358 G C 0.062 174.980 174.900 0.030 0.000 1.062 358 G CA 0.031 45.146 45.100 0.026 0.000 0.629 358 G HN 0.542 nan 8.290 nan 0.000 0.514 359 V N 2.160 122.097 119.914 0.038 0.000 2.405 359 V HA 0.403 4.518 4.120 -0.009 0.000 0.264 359 V C 1.162 177.284 176.094 0.046 0.000 1.048 359 V CA 0.117 62.443 62.300 0.044 0.000 0.966 359 V CB 1.466 33.323 31.823 0.057 0.000 1.015 359 V HN 0.314 nan 8.190 nan 0.000 0.477 360 E N 3.699 123.925 120.200 0.042 0.000 2.276 360 E HA 0.251 4.596 4.350 -0.009 0.000 0.193 360 E C 0.197 176.840 176.600 0.070 0.000 0.983 360 E CA 0.789 57.218 56.400 0.048 0.000 0.861 360 E CB 0.502 30.220 29.700 0.029 0.000 0.817 360 E HN 0.647 nan 8.360 nan 0.000 0.485 361 M N -0.269 119.369 119.600 0.063 0.000 2.534 361 M HA 0.277 4.752 4.480 -0.009 0.000 0.280 361 M C -1.436 174.901 176.300 0.060 0.000 1.217 361 M CA -0.606 54.739 55.300 0.076 0.000 0.893 361 M CB 3.269 35.910 32.600 0.069 0.000 1.730 361 M HN -0.392 nan 8.290 nan 0.000 0.483 362 V N 3.568 123.521 119.914 0.065 0.000 2.350 362 V HA 0.421 4.536 4.120 -0.009 0.000 0.285 362 V C -0.152 175.944 176.094 0.004 0.000 1.014 362 V CA -0.716 61.602 62.300 0.031 0.000 0.831 362 V CB 1.507 33.346 31.823 0.027 0.000 1.000 362 V HN 0.754 nan 8.190 nan 0.000 0.433 363 M N 5.831 125.426 119.600 -0.008 0.000 2.228 363 M HA 0.399 4.873 4.480 -0.009 0.000 0.326 363 M C -2.383 173.874 176.300 -0.072 0.000 1.122 363 M CA -2.928 52.361 55.300 -0.018 0.000 1.161 363 M CB -0.066 32.534 32.600 -0.001 0.000 1.437 363 M HN 0.203 nan 8.290 nan 0.000 0.465 364 P HA 0.165 nan 4.420 nan 0.000 0.265 364 P C 0.753 177.979 177.300 -0.124 0.000 1.193 364 P CA 1.059 64.089 63.100 -0.116 0.000 0.765 364 P CB 0.416 32.096 31.700 -0.035 0.000 0.823 365 G N 1.545 110.194 108.800 -0.252 0.000 2.217 365 G HA2 -0.170 3.785 3.960 -0.009 0.000 0.246 365 G HA3 -0.170 3.785 3.960 -0.009 0.000 0.246 365 G C -0.034 174.873 174.900 0.012 0.000 0.990 365 G CA -0.274 44.785 45.100 -0.069 0.000 0.627 365 G HN 0.510 nan 8.290 nan 0.000 0.522 366 D N 0.655 120.991 120.400 -0.106 0.000 2.277 366 D HA 0.465 5.100 4.640 -0.009 0.000 0.250 366 D C -0.189 176.106 176.300 -0.009 0.000 1.032 366 D CA -0.339 53.651 54.000 -0.017 0.000 0.947 366 D CB 0.700 41.483 40.800 -0.027 0.000 1.159 366 D HN 0.167 nan 8.370 nan 0.000 0.460 367 N N 0.508 119.247 118.700 0.065 0.000 2.372 367 N HA 0.424 5.159 4.740 -0.009 0.000 0.285 367 N C -0.581 174.938 175.510 0.016 0.000 1.008 367 N CA -0.362 52.728 53.050 0.067 0.000 0.880 367 N CB 2.318 40.858 38.487 0.089 0.000 1.239 367 N HN 0.244 nan 8.380 nan 0.000 0.484 368 V N -0.671 119.234 119.914 -0.014 0.000 3.206 368 V HA 0.671 4.785 4.120 -0.009 0.000 0.305 368 V C -0.420 175.631 176.094 -0.071 0.000 1.257 368 V CA -0.655 61.650 62.300 0.008 0.000 1.057 368 V CB 1.954 33.834 31.823 0.094 0.000 1.075 368 V HN 0.439 nan 8.190 nan 0.000 0.443 369 T N 3.325 117.863 114.554 -0.026 0.000 2.786 369 T HA 0.842 5.186 4.350 -0.009 0.000 0.283 369 T C -0.843 173.873 174.700 0.027 0.000 0.992 369 T CA -0.049 61.995 62.100 -0.093 0.000 0.954 369 T CB 0.680 69.532 68.868 -0.027 0.000 0.934 369 T HN 0.984 nan 8.240 nan 0.000 0.440 370 F N -0.386 119.602 119.950 0.064 0.000 2.706 370 F HA 0.857 5.378 4.527 -0.009 0.000 0.328 370 F C -0.234 175.563 175.800 -0.007 0.000 1.123 370 F CA -1.332 56.693 58.000 0.041 0.000 0.978 370 F CB 0.500 39.540 39.000 0.067 0.000 1.404 370 F HN 0.232 nan 8.300 nan 0.000 0.497 371 T N 1.237 115.976 114.554 0.308 0.000 2.929 371 T HA 0.725 5.069 4.350 -0.009 0.000 0.284 371 T C -0.928 173.748 174.700 -0.040 0.000 1.014 371 T CA -0.527 61.597 62.100 0.040 0.000 1.051 371 T CB 1.803 70.664 68.868 -0.011 0.000 1.028 371 T HN 0.568 nan 8.240 nan 0.000 0.485 372 V N 1.825 121.476 119.914 -0.439 0.000 2.841 372 V HA 0.536 4.650 4.120 -0.009 0.000 0.310 372 V C -0.593 175.180 176.094 -0.535 0.000 1.090 372 V CA -0.886 61.062 62.300 -0.586 0.000 0.930 372 V CB 2.129 33.293 31.823 -1.098 0.000 1.014 372 V HN 0.937 nan 8.190 nan 0.000 0.425 373 E N 3.562 123.569 120.200 -0.322 0.000 2.279 373 E HA 0.544 4.888 4.350 -0.009 0.000 0.252 373 E C -1.277 175.232 176.600 -0.150 0.000 0.894 373 E CA -0.546 55.748 56.400 -0.177 0.000 0.785 373 E CB 1.168 30.804 29.700 -0.106 0.000 1.237 373 E HN 0.636 nan 8.360 nan 0.000 0.418 374 L N 5.221 126.382 121.223 -0.104 0.000 2.452 374 L HA 0.221 4.555 4.340 -0.009 0.000 0.267 374 L C 1.693 178.535 176.870 -0.046 0.000 1.188 374 L CA -0.132 54.663 54.840 -0.075 0.000 0.821 374 L CB 0.620 42.659 42.059 -0.034 0.000 1.102 374 L HN 0.730 nan 8.230 nan 0.000 0.470 375 I N -1.937 118.614 120.570 -0.032 0.000 3.428 375 I HA 0.110 4.275 4.170 -0.009 0.000 0.286 375 I C 0.281 176.381 176.117 -0.029 0.000 1.287 375 I CA 0.595 61.879 61.300 -0.027 0.000 1.396 375 I CB -0.228 37.761 38.000 -0.019 0.000 1.062 375 I HN 0.494 nan 8.210 nan 0.000 0.471 376 K N 1.239 121.618 120.400 -0.034 0.000 2.502 376 K HA 0.527 4.841 4.320 -0.009 0.000 0.257 376 K C -2.800 173.762 176.600 -0.063 0.000 0.938 376 K CA -1.865 54.396 56.287 -0.044 0.000 0.819 376 K CB 2.259 34.734 32.500 -0.042 0.000 1.333 376 K HN -0.240 nan 8.250 nan 0.000 0.434 377 P HA 0.189 nan 4.420 nan 0.000 0.271 377 P C -1.084 176.130 177.300 -0.144 0.000 1.218 377 P CA -0.476 62.559 63.100 -0.109 0.000 0.780 377 P CB 0.731 32.364 31.700 -0.112 0.000 0.901 378 V N 1.218 121.007 119.914 -0.208 0.000 2.888 378 V HA 0.555 4.670 4.120 -0.009 0.000 0.309 378 V C -0.243 175.669 176.094 -0.304 0.000 1.114 378 V CA -1.161 60.978 62.300 -0.268 0.000 0.940 378 V CB 2.112 33.690 31.823 -0.407 0.000 1.021 378 V HN 0.616 nan 8.190 nan 0.000 0.426 379 A N 5.460 128.129 122.820 -0.252 0.000 2.476 379 A HA 0.620 4.934 4.320 -0.009 0.000 0.275 379 A C -0.486 176.943 177.584 -0.258 0.000 1.133 379 A CA 0.379 52.285 52.037 -0.218 0.000 0.797 379 A CB -0.521 18.386 19.000 -0.156 0.000 1.081 379 A HN 0.705 nan 8.150 nan 0.000 0.510 380 L N 2.400 123.501 121.223 -0.203 0.000 2.323 380 L HA 0.762 5.097 4.340 -0.009 0.000 0.265 380 L C 0.091 176.922 176.870 -0.067 0.000 1.012 380 L CA -0.692 54.009 54.840 -0.230 0.000 0.820 380 L CB 2.188 44.022 42.059 -0.375 0.000 1.334 380 L HN 0.931 nan 8.230 nan 0.000 0.427 381 E N -0.050 120.097 120.200 -0.089 0.000 2.390 381 E HA 0.321 4.666 4.350 -0.009 0.000 0.280 381 E C -1.547 175.037 176.600 -0.026 0.000 0.992 381 E CA -0.937 55.441 56.400 -0.037 0.000 0.790 381 E CB 1.682 31.372 29.700 -0.017 0.000 1.248 381 E HN 0.468 nan 8.360 nan 0.000 0.447 382 E N 0.021 120.214 120.200 -0.012 0.000 2.413 382 E HA 0.260 4.605 4.350 -0.009 0.000 0.263 382 E C 0.733 177.352 176.600 0.031 0.000 1.015 382 E CA 1.481 57.889 56.400 0.014 0.000 0.916 382 E CB 0.539 30.245 29.700 0.010 0.000 0.947 382 E HN 0.862 nan 8.360 nan 0.000 0.440 383 G N 2.781 111.614 108.800 0.054 0.000 2.176 383 G HA2 -0.292 3.663 3.960 -0.009 0.000 0.253 383 G HA3 -0.292 3.663 3.960 -0.009 0.000 0.253 383 G C 0.182 175.126 174.900 0.074 0.000 0.979 383 G CA -0.144 44.987 45.100 0.052 0.000 0.641 383 G HN 0.489 nan 8.290 nan 0.000 0.530 384 L N 1.670 122.957 121.223 0.106 0.000 2.410 384 L HA 0.398 4.733 4.340 -0.009 0.000 0.273 384 L C 0.942 177.961 176.870 0.247 0.000 1.144 384 L CA -0.479 54.456 54.840 0.160 0.000 0.863 384 L CB 0.276 42.434 42.059 0.163 0.000 1.140 384 L HN 0.223 nan 8.230 nan 0.000 0.463 385 R N 5.126 125.730 120.500 0.172 0.000 2.500 385 R HA 0.552 4.887 4.340 -0.009 0.000 0.275 385 R C -1.016 175.384 176.300 0.166 0.000 1.051 385 R CA -0.294 55.859 56.100 0.089 0.000 1.088 385 R CB 1.281 31.577 30.300 -0.006 0.000 1.063 385 R HN 0.523 nan 8.270 nan 0.000 0.511 386 F N -1.492 118.427 119.950 -0.051 0.000 2.668 386 F HA 0.754 5.276 4.527 -0.009 0.000 0.309 386 F C -1.457 174.273 175.800 -0.116 0.000 1.117 386 F CA -1.343 56.524 58.000 -0.222 0.000 0.951 386 F CB 1.172 39.723 39.000 -0.748 0.000 1.323 386 F HN 0.536 nan 8.300 nan 0.000 0.451 387 A N 2.148 125.013 122.820 0.076 0.000 2.330 387 A HA 0.899 5.214 4.320 -0.009 0.000 0.329 387 A C -1.135 176.517 177.584 0.113 0.000 1.135 387 A CA -0.975 51.062 52.037 0.000 0.000 0.817 387 A CB 1.116 20.067 19.000 -0.082 0.000 1.269 387 A HN 0.779 nan 8.150 nan 0.000 0.469 388 I N 0.886 121.469 120.570 0.021 0.000 2.436 388 I HA 0.491 4.656 4.170 -0.009 0.000 0.289 388 I C -0.090 175.996 176.117 -0.052 0.000 1.010 388 I CA -0.311 60.946 61.300 -0.071 0.000 1.098 388 I CB 1.863 39.865 38.000 0.003 0.000 1.266 388 I HN 0.689 nan 8.210 nan 0.000 0.434 389 R N 3.889 124.351 120.500 -0.063 0.000 2.744 389 R HA 0.455 4.789 4.340 -0.009 0.000 0.279 389 R C -1.001 175.274 176.300 -0.040 0.000 0.977 389 R CA -0.864 55.208 56.100 -0.048 0.000 0.906 389 R CB 2.798 33.030 30.300 -0.113 0.000 1.197 389 R HN 0.525 nan 8.270 nan 0.000 0.463 390 E N 1.513 121.699 120.200 -0.024 0.000 2.149 390 E HA 0.327 4.672 4.350 -0.009 0.000 0.255 390 E C 0.052 176.661 176.600 0.014 0.000 0.888 390 E CA 0.067 56.450 56.400 -0.028 0.000 0.742 390 E CB 0.961 30.670 29.700 0.015 0.000 1.164 390 E HN 0.793 nan 8.360 nan 0.000 0.422 391 G N 3.164 111.980 108.800 0.028 0.000 2.531 391 G HA2 -0.343 3.611 3.960 -0.009 0.000 0.274 391 G HA3 -0.343 3.611 3.960 -0.009 0.000 0.274 391 G C 0.605 175.534 174.900 0.047 0.000 1.159 391 G CA -0.212 44.913 45.100 0.042 0.000 0.969 391 G HN 0.728 nan 8.290 nan 0.000 0.554 392 G N 0.243 109.065 108.800 0.037 0.000 3.591 392 G HA2 0.501 4.456 3.960 -0.009 0.000 0.282 392 G HA3 0.501 4.456 3.960 -0.009 0.000 0.282 392 G C 0.443 175.348 174.900 0.007 0.000 1.238 392 G CA 1.003 46.118 45.100 0.025 0.000 0.993 392 G HN 0.805 nan 8.290 nan 0.000 0.542 393 R N 0.000 120.503 120.500 0.004 0.000 2.476 393 R HA 0.445 4.780 4.340 -0.009 0.000 0.305 393 R C -0.868 175.425 176.300 -0.011 0.000 0.965 393 R CA -0.404 55.699 56.100 0.005 0.000 0.867 393 R CB 0.943 31.261 30.300 0.031 0.000 1.176 393 R HN -0.043 nan 8.270 nan 0.000 0.447 394 T N 4.556 119.095 114.554 -0.025 0.000 2.752 394 T HA 0.126 4.470 4.350 -0.009 0.000 0.295 394 T C 1.065 175.782 174.700 0.030 0.000 0.923 394 T CA -0.232 61.849 62.100 -0.033 0.000 1.112 394 T CB 1.050 69.887 68.868 -0.051 0.000 0.884 394 T HN 0.571 nan 8.240 nan 0.000 0.525 395 V N 0.833 120.791 119.914 0.073 0.000 3.556 395 V HA 0.661 4.775 4.120 -0.009 0.000 0.287 395 V C 0.709 176.929 176.094 0.211 0.000 1.422 395 V CA 0.322 62.722 62.300 0.167 0.000 1.038 395 V CB -0.030 31.942 31.823 0.249 0.000 0.850 395 V HN 0.886 nan 8.190 nan 0.000 0.437 396 G N -0.619 108.270 108.800 0.148 0.000 2.673 396 G HA2 0.742 4.696 3.960 -0.009 0.000 0.292 396 G HA3 0.742 4.696 3.960 -0.009 0.000 0.292 396 G C -1.513 173.389 174.900 0.003 0.000 1.450 396 G CA -0.179 44.960 45.100 0.065 0.000 0.837 396 G HN 0.945 nan 8.290 nan 0.000 0.505 397 A N -0.145 122.647 122.820 -0.046 0.000 2.357 397 A HA 0.941 5.256 4.320 -0.009 0.000 0.295 397 A C 0.219 177.622 177.584 -0.302 0.000 1.121 397 A CA 0.109 52.059 52.037 -0.145 0.000 0.742 397 A CB 1.423 20.398 19.000 -0.041 0.000 1.181 397 A HN 1.857 nan 8.150 nan 0.000 0.454 398 G N -0.152 108.201 108.800 -0.745 0.000 2.714 398 G HA2 0.664 4.619 3.960 -0.009 0.000 0.292 398 G HA3 0.664 4.619 3.960 -0.009 0.000 0.292 398 G C -1.479 172.887 174.900 -0.889 0.000 1.308 398 G CA -0.744 43.812 45.100 -0.907 0.000 0.964 398 G HN 1.078 nan 8.290 nan 0.000 0.484 399 V N 0.082 119.791 119.914 -0.341 0.000 2.623 399 V HA 0.323 4.437 4.120 -0.009 0.000 0.304 399 V C -0.011 176.250 176.094 0.279 0.000 1.054 399 V CA -0.746 61.548 62.300 -0.010 0.000 0.882 399 V CB 1.712 33.520 31.823 -0.024 0.000 1.002 399 V HN 0.618 nan 8.190 nan 0.000 0.424 400 V N 4.389 124.548 119.914 0.410 0.000 2.529 400 V HA 0.126 4.240 4.120 -0.009 0.000 0.292 400 V C 1.474 177.688 176.094 0.201 0.000 1.028 400 V CA 1.261 63.774 62.300 0.356 0.000 1.074 400 V CB 1.090 32.997 31.823 0.141 0.000 0.958 400 V HN 1.152 nan 8.190 nan 0.000 0.481 401 T N 1.126 115.798 114.554 0.196 0.000 2.971 401 T HA 0.273 4.618 4.350 -0.009 0.000 0.252 401 T C 0.346 175.094 174.700 0.081 0.000 1.022 401 T CA -0.147 62.016 62.100 0.106 0.000 0.980 401 T CB 0.319 69.234 68.868 0.078 0.000 1.044 401 T HN 0.519 nan 8.240 nan 0.000 0.501 402 K N 0.611 121.075 120.400 0.107 0.000 2.570 402 K HA 0.480 4.795 4.320 -0.009 0.000 0.256 402 K C -1.950 174.687 176.600 0.063 0.000 0.939 402 K CA -0.730 55.591 56.287 0.058 0.000 0.833 402 K CB 1.858 34.384 32.500 0.043 0.000 1.318 402 K HN 0.163 nan 8.250 nan 0.000 0.433 403 I N 6.432 126.983 120.570 -0.031 0.000 2.342 403 I HA 0.135 4.299 4.170 -0.009 0.000 0.291 403 I C 0.948 176.999 176.117 -0.110 0.000 1.010 403 I CA -0.410 60.817 61.300 -0.121 0.000 1.308 403 I CB 1.090 38.864 38.000 -0.377 0.000 1.400 403 I HN 0.629 nan 8.210 nan 0.000 0.488 404 L N 5.601 126.790 121.223 -0.057 0.000 2.357 404 L HA 0.233 4.568 4.340 -0.009 0.000 0.211 404 L C 0.541 177.386 176.870 -0.041 0.000 1.075 404 L CA 0.450 55.267 54.840 -0.038 0.000 0.830 404 L CB 0.020 42.074 42.059 -0.009 0.000 0.996 404 L HN 0.728 nan 8.230 nan 0.000 0.467 405 E N 0.000 120.180 120.200 -0.034 0.000 2.725 405 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 405 E CA 0.000 56.431 56.400 0.053 0.000 0.976 405 E CB 0.000 29.724 29.700 0.041 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440