REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3iss_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDKFRVQGPT KLQGEVTISG AKNAALPILF AALLAEEPVE IQNVPKLKDV DATA SEQUENCE DTSMKLLSQL GAKVERDGSV HIDARDVNVF CAPYDLVKTM RASIWALGPL DATA SEQUENCE VARFGQGQVS LPGGCTIGAR PVDLHISGLE QLGATIKLEE GYVKASVDGR DATA SEQUENCE LKGAHIVMDK VSVGATVTIM CAATLAEGTT IIENAAREPE IVDTANFLIT DATA SEQUENCE LGAKISGQGT DRIVIEGVER LGGGVYRVLP DRIETGTFLV AAAISRGKII DATA SEQUENCE CRNAQPDTLD AVLAKLRDAG ADIEVGEDWI SLDMHGKRPK AVNVRTAPHP DATA SEQUENCE AFPTDMQAQF TLLNLVAEGT GFITETVFEN RFMHVPELSR MGAHAEIESN DATA SEQUENCE TVICHGVEKL SGAQVMATDL RASASLVLAG CIAEGTTVVD RIYHIDRGYE DATA SEQUENCE RIEDKLRALG ANIERVKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 D N 2.505 122.891 120.400 -0.023 0.000 2.400 2 D HA 0.415 5.052 4.640 -0.004 0.000 0.238 2 D C 0.055 176.285 176.300 -0.118 0.000 1.157 2 D CA 0.718 54.672 54.000 -0.076 0.000 0.889 2 D CB 1.102 41.833 40.800 -0.116 0.000 1.199 2 D HN 0.299 nan 8.370 nan 0.000 0.436 3 K N 0.018 120.331 120.400 -0.145 0.000 2.509 3 K HA 0.490 4.807 4.320 -0.004 0.000 0.266 3 K C -1.172 175.342 176.600 -0.143 0.000 0.987 3 K CA -0.760 55.445 56.287 -0.136 0.000 0.868 3 K CB 1.576 34.062 32.500 -0.023 0.000 1.421 3 K HN 0.129 nan 8.250 nan 0.000 0.444 4 F N 1.493 121.449 119.950 0.010 0.000 2.427 4 F HA 0.424 4.948 4.527 -0.004 0.000 0.346 4 F C 0.217 176.019 175.800 0.002 0.000 1.120 4 F CA -0.785 57.217 58.000 0.004 0.000 1.033 4 F CB 1.472 40.469 39.000 -0.006 0.000 1.126 4 F HN 0.237 nan 8.300 nan 0.000 0.462 5 R N 3.478 124.108 120.500 0.216 0.000 2.255 5 R HA 0.729 5.066 4.340 -0.004 0.000 0.326 5 R C -1.903 174.439 176.300 0.069 0.000 0.986 5 R CA -0.312 55.854 56.100 0.110 0.000 0.847 5 R CB 0.983 31.328 30.300 0.076 0.000 1.111 5 R HN 0.507 nan 8.270 nan 0.000 0.452 6 V N 4.553 124.491 119.914 0.040 0.000 2.604 6 V HA 0.333 4.450 4.120 -0.004 0.000 0.305 6 V C -0.600 175.493 176.094 -0.002 0.000 1.043 6 V CA -0.906 61.393 62.300 -0.001 0.000 0.888 6 V CB 1.913 33.723 31.823 -0.022 0.000 0.995 6 V HN 0.738 nan 8.190 nan 0.000 0.429 7 Q N 2.618 122.410 119.800 -0.012 0.000 2.333 7 Q HA 0.699 5.036 4.340 -0.004 0.000 0.268 7 Q C 0.042 176.032 176.000 -0.015 0.000 1.007 7 Q CA -0.186 55.612 55.803 -0.009 0.000 0.810 7 Q CB 2.602 31.336 28.738 -0.006 0.000 1.264 7 Q HN 0.994 nan 8.270 nan 0.000 0.452 8 G N 2.497 111.290 108.800 -0.013 0.000 2.949 8 G HA2 0.702 4.659 3.960 -0.004 0.000 0.285 8 G HA3 0.702 4.659 3.960 -0.004 0.000 0.285 8 G C -2.856 172.037 174.900 -0.011 0.000 1.395 8 G CA -1.152 43.939 45.100 -0.015 0.000 0.901 8 G HN 0.290 nan 8.290 nan 0.000 0.519 9 P HA 0.409 nan 4.420 nan 0.000 0.276 9 P C -0.760 176.530 177.300 -0.016 0.000 1.244 9 P CA 0.047 63.138 63.100 -0.015 0.000 0.801 9 P CB 1.858 33.550 31.700 -0.013 0.000 1.006 10 T N -0.006 114.536 114.554 -0.019 0.000 3.041 10 T HA 0.315 4.663 4.350 -0.004 0.000 0.321 10 T C -1.193 173.495 174.700 -0.020 0.000 1.184 10 T CA -0.754 61.334 62.100 -0.020 0.000 1.050 10 T CB 0.971 69.825 68.868 -0.024 0.000 1.159 10 T HN 0.415 nan 8.240 nan 0.000 0.469 11 K N 5.208 125.597 120.400 -0.017 0.000 2.253 11 K HA 0.570 4.887 4.320 -0.004 0.000 0.277 11 K C -0.663 175.926 176.600 -0.017 0.000 1.053 11 K CA -0.623 55.654 56.287 -0.017 0.000 0.892 11 K CB 0.384 32.876 32.500 -0.014 0.000 1.102 11 K HN 0.504 nan 8.250 nan 0.000 0.469 12 L N 6.159 127.372 121.223 -0.016 0.000 2.278 12 L HA 0.254 4.592 4.340 -0.004 0.000 0.287 12 L C -0.088 176.775 176.870 -0.012 0.000 1.072 12 L CA -0.205 54.629 54.840 -0.010 0.000 0.819 12 L CB 0.604 42.666 42.059 0.004 0.000 1.176 12 L HN 0.768 nan 8.230 nan 0.000 0.435 13 Q N 2.650 122.438 119.800 -0.019 0.000 2.482 13 Q HA 0.867 5.205 4.340 -0.004 0.000 0.286 13 Q C -0.298 175.680 176.000 -0.035 0.000 1.007 13 Q CA -0.595 55.193 55.803 -0.025 0.000 0.801 13 Q CB 2.841 31.563 28.738 -0.027 0.000 1.455 13 Q HN 0.638 nan 8.270 nan 0.000 0.398 14 G N 0.807 109.582 108.800 -0.042 0.000 2.250 14 G HA2 0.037 3.995 3.960 -0.004 0.000 0.196 14 G HA3 0.037 3.995 3.960 -0.004 0.000 0.196 14 G C -1.507 173.355 174.900 -0.063 0.000 1.308 14 G CA -0.048 45.020 45.100 -0.053 0.000 1.207 14 G HN 1.086 nan 8.290 nan 0.000 0.505 15 E N -1.883 118.269 120.200 -0.081 0.000 2.433 15 E HA 0.777 5.124 4.350 -0.004 0.000 0.273 15 E C -1.502 175.012 176.600 -0.144 0.000 0.950 15 E CA -1.032 55.312 56.400 -0.094 0.000 0.796 15 E CB 2.729 32.380 29.700 -0.082 0.000 1.330 15 E HN 1.495 nan 8.360 nan 0.000 0.455 16 V N 0.459 120.273 119.914 -0.168 0.000 2.932 16 V HA 0.437 4.555 4.120 -0.004 0.000 0.307 16 V C -1.378 174.615 176.094 -0.168 0.000 1.147 16 V CA -0.313 61.831 62.300 -0.261 0.000 0.951 16 V CB 2.488 33.970 31.823 -0.568 0.000 1.031 16 V HN 0.884 nan 8.190 nan 0.000 0.426 17 T N 7.491 121.959 114.554 -0.143 0.000 2.744 17 T HA 0.516 4.863 4.350 -0.004 0.000 0.291 17 T C -0.120 174.551 174.700 -0.048 0.000 0.957 17 T CA -0.226 61.833 62.100 -0.069 0.000 1.002 17 T CB 0.531 69.372 68.868 -0.045 0.000 0.919 17 T HN 0.460 nan 8.240 nan 0.000 0.468 18 I N 3.253 123.823 120.570 -0.000 0.000 2.496 18 I HA 0.165 4.332 4.170 -0.004 0.000 0.285 18 I C 1.163 177.307 176.117 0.045 0.000 1.080 18 I CA -0.024 61.305 61.300 0.048 0.000 1.404 18 I CB 0.427 38.470 38.000 0.071 0.000 1.403 18 I HN 0.565 nan 8.210 nan 0.000 0.539 19 S N 3.996 119.737 115.700 0.068 0.000 2.655 19 S HA 0.484 4.952 4.470 -0.004 0.000 0.265 19 S C 0.655 175.276 174.600 0.034 0.000 1.240 19 S CA -0.570 57.659 58.200 0.048 0.000 0.986 19 S CB 1.118 64.356 63.200 0.064 0.000 0.985 19 S HN 0.849 nan 8.310 nan 0.000 0.562 20 G N 0.155 108.964 108.800 0.015 0.000 2.491 20 G HA2 0.441 4.399 3.960 -0.004 0.000 0.242 20 G HA3 0.441 4.399 3.960 -0.004 0.000 0.242 20 G C -0.045 174.857 174.900 0.002 0.000 1.266 20 G CA -0.401 44.702 45.100 0.004 0.000 0.844 20 G HN 0.910 nan 8.290 nan 0.000 0.571 21 A N 1.702 124.521 122.820 -0.002 0.000 2.505 21 A HA 0.197 4.515 4.320 -0.004 0.000 0.271 21 A C 1.695 179.272 177.584 -0.012 0.000 1.112 21 A CA 0.327 52.359 52.037 -0.009 0.000 0.781 21 A CB 0.116 19.111 19.000 -0.009 0.000 1.059 21 A HN 0.918 nan 8.150 nan 0.000 0.508 22 K N 2.518 122.904 120.400 -0.023 0.000 2.074 22 K HA -0.214 4.104 4.320 -0.004 0.000 0.209 22 K C 0.580 177.195 176.600 0.025 0.000 1.048 22 K CA 2.109 58.387 56.287 -0.014 0.000 0.926 22 K CB -0.088 32.381 32.500 -0.052 0.000 0.713 22 K HN 0.716 nan 8.250 nan 0.000 0.444 23 N N -0.238 118.480 118.700 0.030 0.000 2.383 23 N HA 0.046 4.784 4.740 -0.004 0.000 0.192 23 N C 0.629 176.177 175.510 0.063 0.000 1.141 23 N CA 0.660 53.765 53.050 0.092 0.000 0.851 23 N CB 0.760 39.303 38.487 0.093 0.000 0.976 23 N HN 0.338 nan 8.380 nan 0.000 0.465 24 A N 0.063 122.890 122.820 0.011 0.000 1.963 24 A HA 0.414 4.731 4.320 -0.004 0.000 0.207 24 A C 2.182 179.726 177.584 -0.067 0.000 1.243 24 A CA 0.781 52.800 52.037 -0.031 0.000 0.728 24 A CB -0.545 18.447 19.000 -0.014 0.000 0.895 24 A HN 0.168 nan 8.150 nan 0.000 0.467 25 A N 0.213 123.006 122.820 -0.045 0.000 1.884 25 A HA -0.157 4.161 4.320 -0.004 0.000 0.219 25 A C 2.045 179.585 177.584 -0.072 0.000 1.197 25 A CA 1.997 53.989 52.037 -0.074 0.000 0.637 25 A CB -0.743 18.229 19.000 -0.047 0.000 0.827 25 A HN 0.406 nan 8.150 nan 0.000 0.450 26 L N -0.109 121.137 121.223 0.039 0.000 1.994 26 L HA -0.092 4.246 4.340 -0.004 0.000 0.208 26 L C -0.454 176.531 176.870 0.190 0.000 1.071 26 L CA 2.576 57.529 54.840 0.187 0.000 0.745 26 L CB -1.291 41.013 42.059 0.408 0.000 0.892 26 L HN 0.237 nan 8.230 nan 0.000 0.431 27 P HA -0.111 nan 4.420 nan 0.000 0.218 27 P C 2.034 179.166 177.300 -0.281 0.000 1.149 27 P CA 1.404 64.195 63.100 -0.516 0.000 0.817 27 P CB 0.080 31.286 31.700 -0.822 0.000 0.785 28 I N -1.514 118.876 120.570 -0.299 0.000 2.233 28 I HA -0.197 3.971 4.170 -0.004 0.000 0.243 28 I C 1.995 177.856 176.117 -0.427 0.000 1.093 28 I CA 0.999 61.998 61.300 -0.502 0.000 1.380 28 I CB -0.600 36.972 38.000 -0.713 0.000 1.067 28 I HN -0.141 nan 8.210 nan 0.000 0.413 29 L N -0.143 120.887 121.223 -0.322 0.000 2.081 29 L HA -0.228 4.110 4.340 -0.004 0.000 0.212 29 L C 2.124 178.823 176.870 -0.286 0.000 1.080 29 L CA 2.101 56.750 54.840 -0.319 0.000 0.754 29 L CB -0.809 41.017 42.059 -0.387 0.000 0.893 29 L HN 0.115 nan 8.230 nan 0.000 0.433 30 F N -1.283 118.644 119.950 -0.039 0.000 2.293 30 F HA 0.009 4.534 4.527 -0.004 0.000 0.297 30 F C 2.359 178.177 175.800 0.031 0.000 1.089 30 F CA 0.754 58.773 58.000 0.031 0.000 1.377 30 F CB -0.892 38.165 39.000 0.095 0.000 1.051 30 F HN 0.021 nan 8.300 nan 0.000 0.511 31 A N 0.069 122.971 122.820 0.136 0.000 2.015 31 A HA 0.017 4.334 4.320 -0.004 0.000 0.219 31 A C 2.367 180.098 177.584 0.244 0.000 1.163 31 A CA 1.293 53.432 52.037 0.170 0.000 0.646 31 A CB -1.102 18.013 19.000 0.190 0.000 0.806 31 A HN 0.260 nan 8.150 nan 0.000 0.448 32 A N -0.124 122.828 122.820 0.219 0.000 2.076 32 A HA -0.037 4.281 4.320 -0.004 0.000 0.220 32 A C 1.945 179.632 177.584 0.172 0.000 1.160 32 A CA 1.253 53.429 52.037 0.231 0.000 0.653 32 A CB -0.596 18.488 19.000 0.140 0.000 0.801 32 A HN 0.501 nan 8.150 nan 0.000 0.455 33 L N -0.843 120.488 121.223 0.180 0.000 2.353 33 L HA -0.142 4.195 4.340 -0.004 0.000 0.220 33 L C 2.087 179.083 176.870 0.210 0.000 1.133 33 L CA 0.599 55.570 54.840 0.219 0.000 0.798 33 L CB -0.369 41.854 42.059 0.274 0.000 0.922 33 L HN 0.412 nan 8.230 nan 0.000 0.445 34 L N -0.564 120.746 121.223 0.145 0.000 2.313 34 L HA 0.075 4.413 4.340 -0.004 0.000 0.214 34 L C 1.404 178.291 176.870 0.028 0.000 1.119 34 L CA -0.274 54.607 54.840 0.067 0.000 0.809 34 L CB -0.337 41.746 42.059 0.040 0.000 0.933 34 L HN 0.138 nan 8.230 nan 0.000 0.449 35 A N 0.512 123.366 122.820 0.057 0.000 2.388 35 A HA 0.209 4.526 4.320 -0.004 0.000 0.257 35 A C 0.690 178.296 177.584 0.037 0.000 1.095 35 A CA -0.291 51.762 52.037 0.027 0.000 0.791 35 A CB 0.203 19.229 19.000 0.043 0.000 1.029 35 A HN 0.377 nan 8.150 nan 0.000 0.489 36 E N 1.101 121.307 120.200 0.011 0.000 2.548 36 E HA 0.145 4.493 4.350 -0.004 0.000 0.206 36 E C -0.544 176.068 176.600 0.020 0.000 1.005 36 E CA 0.115 56.526 56.400 0.018 0.000 0.951 36 E CB 0.596 30.293 29.700 -0.005 0.000 1.035 36 E HN 0.780 nan 8.360 nan 0.000 0.470 37 E N 1.216 121.428 120.200 0.020 0.000 2.343 37 E HA 0.314 4.662 4.350 -0.004 0.000 0.270 37 E C -2.745 173.878 176.600 0.039 0.000 0.895 37 E CA -2.635 53.779 56.400 0.022 0.000 0.767 37 E CB 2.133 31.839 29.700 0.010 0.000 1.248 37 E HN -0.162 nan 8.360 nan 0.000 0.440 38 P HA -0.091 nan 4.420 nan 0.000 0.264 38 P C -1.215 176.136 177.300 0.084 0.000 1.179 38 P CA 0.266 63.400 63.100 0.056 0.000 0.763 38 P CB 0.456 32.175 31.700 0.030 0.000 0.806 39 V N 2.831 122.821 119.914 0.126 0.000 2.709 39 V HA 0.329 4.447 4.120 -0.004 0.000 0.308 39 V C -0.657 175.563 176.094 0.209 0.000 1.062 39 V CA -0.558 61.846 62.300 0.173 0.000 0.901 39 V CB 1.933 33.885 31.823 0.215 0.000 1.003 39 V HN 0.497 nan 8.190 nan 0.000 0.425 40 E N 5.123 125.454 120.200 0.218 0.000 2.165 40 E HA 0.517 4.865 4.350 -0.004 0.000 0.266 40 E C -1.616 175.051 176.600 0.112 0.000 0.889 40 E CA -0.702 55.804 56.400 0.176 0.000 0.756 40 E CB 1.579 31.418 29.700 0.233 0.000 1.131 40 E HN 0.582 nan 8.360 nan 0.000 0.411 41 I N 4.193 124.770 120.570 0.012 0.000 2.321 41 I HA 0.146 4.314 4.170 -0.004 0.000 0.291 41 I C 0.184 176.272 176.117 -0.047 0.000 0.998 41 I CA -0.157 61.142 61.300 -0.002 0.000 1.227 41 I CB 1.505 39.449 38.000 -0.094 0.000 1.368 41 I HN 0.458 nan 8.210 nan 0.000 0.466 42 Q N 4.039 123.830 119.800 -0.015 0.000 2.205 42 Q HA 0.365 4.703 4.340 -0.004 0.000 0.249 42 Q C 0.288 176.262 176.000 -0.043 0.000 0.948 42 Q CA -0.735 55.043 55.803 -0.042 0.000 0.895 42 Q CB 0.828 29.545 28.738 -0.035 0.000 1.249 42 Q HN 0.556 nan 8.270 nan 0.000 0.458 43 N N -0.219 118.455 118.700 -0.043 0.000 2.758 43 N HA -0.159 4.579 4.740 -0.004 0.000 0.248 43 N C -1.731 173.761 175.510 -0.030 0.000 1.076 43 N CA 0.256 53.286 53.050 -0.033 0.000 0.696 43 N CB -0.970 37.497 38.487 -0.034 0.000 0.979 43 N HN 0.323 nan 8.380 nan 0.000 0.550 44 V N 1.806 121.696 119.914 -0.039 0.000 2.498 44 V HA 0.426 4.544 4.120 -0.004 0.000 0.279 44 V C -1.462 174.619 176.094 -0.022 0.000 1.048 44 V CA -1.061 61.216 62.300 -0.038 0.000 0.967 44 V CB 1.356 33.144 31.823 -0.059 0.000 0.988 44 V HN 0.208 nan 8.190 nan 0.000 0.473 45 P HA 0.166 nan 4.420 nan 0.000 0.271 45 P C -0.804 176.500 177.300 0.006 0.000 1.218 45 P CA -0.452 62.652 63.100 0.006 0.000 0.780 45 P CB 0.677 32.383 31.700 0.010 0.000 0.901 46 K N 3.319 123.730 120.400 0.019 0.000 2.183 46 K HA 0.355 4.673 4.320 -0.004 0.000 0.272 46 K C -0.098 176.523 176.600 0.036 0.000 1.113 46 K CA -0.097 56.203 56.287 0.021 0.000 0.949 46 K CB -0.115 32.400 32.500 0.024 0.000 1.365 46 K HN 0.453 nan 8.250 nan 0.000 0.420 47 L N 1.633 122.872 121.223 0.026 0.000 2.354 47 L HA 0.306 4.643 4.340 -0.004 0.000 0.264 47 L C 1.186 178.073 176.870 0.029 0.000 1.008 47 L CA -0.934 53.926 54.840 0.035 0.000 0.819 47 L CB 1.742 43.813 42.059 0.021 0.000 1.339 47 L HN 0.280 nan 8.230 nan 0.000 0.420 48 K N 0.632 121.054 120.400 0.038 0.000 2.147 48 K HA -0.151 4.167 4.320 -0.004 0.000 0.205 48 K C 1.180 177.798 176.600 0.030 0.000 1.049 48 K CA 1.540 57.847 56.287 0.033 0.000 0.936 48 K CB 0.066 32.592 32.500 0.043 0.000 0.722 48 K HN 0.540 nan 8.250 nan 0.000 0.446 49 D N -0.585 119.836 120.400 0.035 0.000 2.178 49 D HA -0.122 4.516 4.640 -0.004 0.000 0.201 49 D C 1.670 177.996 176.300 0.042 0.000 0.980 49 D CA 0.860 54.887 54.000 0.045 0.000 0.842 49 D CB 0.036 40.865 40.800 0.048 0.000 0.948 49 D HN 0.002 nan 8.370 nan 0.000 0.472 50 V N 1.069 120.994 119.914 0.018 0.000 2.379 50 V HA -0.187 3.931 4.120 -0.004 0.000 0.245 50 V C 1.725 177.807 176.094 -0.020 0.000 1.044 50 V CA 1.515 63.809 62.300 -0.010 0.000 1.036 50 V CB -0.333 31.478 31.823 -0.021 0.000 0.664 50 V HN 0.088 nan 8.190 nan 0.000 0.453 51 D N 0.152 120.549 120.400 -0.005 0.000 2.104 51 D HA -0.164 4.473 4.640 -0.004 0.000 0.194 51 D C 2.261 178.559 176.300 -0.003 0.000 0.994 51 D CA 2.037 56.033 54.000 -0.007 0.000 0.830 51 D CB -0.600 40.201 40.800 0.001 0.000 0.959 51 D HN 0.371 nan 8.370 nan 0.000 0.452 52 T N 0.183 114.746 114.554 0.015 0.000 2.833 52 T HA -0.086 4.262 4.350 -0.004 0.000 0.269 52 T C 2.159 176.886 174.700 0.045 0.000 1.054 52 T CA 1.242 63.361 62.100 0.032 0.000 1.135 52 T CB -0.173 68.723 68.868 0.047 0.000 0.869 52 T HN 0.040 nan 8.240 nan 0.000 0.466 53 S N 1.227 116.940 115.700 0.023 0.000 2.355 53 S HA 0.018 4.485 4.470 -0.004 0.000 0.222 53 S C 2.118 176.637 174.600 -0.136 0.000 1.031 53 S CA 1.089 59.245 58.200 -0.074 0.000 0.993 53 S CB -0.328 62.739 63.200 -0.221 0.000 0.859 53 S HN 0.428 nan 8.310 nan 0.000 0.453 54 M N 1.109 120.648 119.600 -0.101 0.000 2.117 54 M HA -0.136 4.342 4.480 -0.004 0.000 0.262 54 M C 2.225 178.500 176.300 -0.042 0.000 1.065 54 M CA 1.442 56.692 55.300 -0.084 0.000 1.114 54 M CB -0.428 32.136 32.600 -0.060 0.000 1.361 54 M HN 0.191 nan 8.290 nan 0.000 0.408 55 K N 1.027 121.416 120.400 -0.019 0.000 2.074 55 K HA -0.217 4.101 4.320 -0.004 0.000 0.209 55 K C 1.748 178.355 176.600 0.011 0.000 1.048 55 K CA 1.465 57.751 56.287 -0.002 0.000 0.926 55 K CB -0.419 32.084 32.500 0.006 0.000 0.713 55 K HN 0.183 nan 8.250 nan 0.000 0.444 56 L N 0.462 121.705 121.223 0.033 0.000 2.027 56 L HA -0.029 4.308 4.340 -0.004 0.000 0.206 56 L C 1.896 178.797 176.870 0.050 0.000 1.074 56 L CA 1.461 56.346 54.840 0.076 0.000 0.745 56 L CB -0.754 41.416 42.059 0.185 0.000 0.898 56 L HN 0.232 nan 8.230 nan 0.000 0.433 57 L N -0.354 120.870 121.223 0.002 0.000 1.990 57 L HA -0.244 4.094 4.340 -0.004 0.000 0.213 57 L C 2.910 179.774 176.870 -0.011 0.000 1.072 57 L CA 2.199 57.031 54.840 -0.014 0.000 0.755 57 L CB -1.465 40.548 42.059 -0.077 0.000 0.889 57 L HN 0.529 nan 8.230 nan 0.000 0.432 58 S N -1.223 114.467 115.700 -0.018 0.000 2.365 58 S HA -0.333 4.134 4.470 -0.004 0.000 0.225 58 S C 2.087 176.672 174.600 -0.025 0.000 1.039 58 S CA 1.877 60.066 58.200 -0.018 0.000 1.033 58 S CB -0.306 62.885 63.200 -0.015 0.000 0.887 58 S HN 0.551 nan 8.310 nan 0.000 0.447 59 Q N -0.132 119.657 119.800 -0.017 0.000 2.181 59 Q HA -0.022 4.315 4.340 -0.004 0.000 0.205 59 Q C 2.010 177.976 176.000 -0.058 0.000 0.980 59 Q CA 1.458 57.246 55.803 -0.025 0.000 0.862 59 Q CB -0.194 28.543 28.738 -0.002 0.000 0.905 59 Q HN 0.624 nan 8.270 nan 0.000 0.429 60 L N -1.706 119.483 121.223 -0.056 0.000 2.478 60 L HA 0.066 4.403 4.340 -0.004 0.000 0.223 60 L C 1.291 178.057 176.870 -0.174 0.000 1.140 60 L CA 0.708 55.475 54.840 -0.121 0.000 0.842 60 L CB 0.124 42.147 42.059 -0.062 0.000 0.953 60 L HN 0.541 nan 8.230 nan 0.000 0.452 61 G N -0.783 107.954 108.800 -0.106 0.000 2.192 61 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.193 61 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.193 61 G C 0.264 175.138 174.900 -0.043 0.000 0.999 61 G CA -0.188 44.856 45.100 -0.094 0.000 0.659 61 G HN 0.413 nan 8.290 nan 0.000 0.503 62 A N -0.206 122.601 122.820 -0.022 0.000 2.304 62 A HA 0.750 5.068 4.320 -0.004 0.000 0.271 62 A C 0.172 177.759 177.584 0.005 0.000 1.091 62 A CA 0.006 52.048 52.037 0.008 0.000 0.812 62 A CB 0.624 19.637 19.000 0.021 0.000 1.056 62 A HN 0.152 nan 8.150 nan 0.000 0.489 63 K N 0.937 121.347 120.400 0.017 0.000 2.292 63 K HA 0.549 4.867 4.320 -0.004 0.000 0.270 63 K C -1.180 175.435 176.600 0.026 0.000 1.062 63 K CA -0.088 56.208 56.287 0.016 0.000 0.916 63 K CB 1.016 33.526 32.500 0.017 0.000 1.166 63 K HN 0.339 nan 8.250 nan 0.000 0.458 64 V N 3.550 123.476 119.914 0.019 0.000 2.656 64 V HA 0.559 4.676 4.120 -0.004 0.000 0.307 64 V C -0.359 175.753 176.094 0.030 0.000 1.051 64 V CA -0.749 61.565 62.300 0.023 0.000 0.893 64 V CB 1.883 33.704 31.823 -0.005 0.000 0.999 64 V HN 0.836 nan 8.190 nan 0.000 0.426 65 E N 5.318 125.549 120.200 0.052 0.000 2.423 65 E HA 0.799 5.147 4.350 -0.004 0.000 0.280 65 E C -1.362 175.262 176.600 0.039 0.000 1.030 65 E CA -1.102 55.330 56.400 0.053 0.000 0.812 65 E CB 3.106 32.852 29.700 0.077 0.000 1.313 65 E HN 0.742 nan 8.360 nan 0.000 0.456 66 R N 0.016 120.528 120.500 0.020 0.000 2.762 66 R HA 0.333 4.671 4.340 -0.004 0.000 0.271 66 R C -0.649 175.648 176.300 -0.005 0.000 1.038 66 R CA -0.273 55.814 56.100 -0.022 0.000 0.906 66 R CB 0.629 30.901 30.300 -0.046 0.000 1.259 66 R HN 0.570 nan 8.270 nan 0.000 0.457 67 D N 0.528 120.913 120.400 -0.025 0.000 2.256 67 D HA 0.059 4.697 4.640 -0.004 0.000 0.279 67 D C 1.519 177.816 176.300 -0.005 0.000 1.209 67 D CA 0.793 54.788 54.000 -0.009 0.000 0.946 67 D CB -1.044 39.744 40.800 -0.019 0.000 0.914 67 D HN 0.620 nan 8.370 nan 0.000 0.278 68 G N -0.521 108.261 108.800 -0.030 0.000 2.422 68 G HA2 0.028 3.986 3.960 -0.004 0.000 0.218 68 G HA3 0.028 3.986 3.960 -0.004 0.000 0.218 68 G C 0.576 175.436 174.900 -0.067 0.000 1.140 68 G CA 1.172 46.249 45.100 -0.037 0.000 0.775 68 G HN 0.529 nan 8.290 nan 0.000 0.545 69 S N -1.617 114.014 115.700 -0.115 0.000 2.709 69 S HA 0.701 5.168 4.470 -0.004 0.000 0.302 69 S C -1.193 173.256 174.600 -0.252 0.000 1.127 69 S CA -0.812 57.277 58.200 -0.184 0.000 0.905 69 S CB 2.512 65.569 63.200 -0.239 0.000 1.151 69 S HN 0.044 nan 8.310 nan 0.000 0.510 70 V N 2.158 121.917 119.914 -0.258 0.000 2.487 70 V HA 0.426 4.544 4.120 -0.004 0.000 0.298 70 V C -1.011 174.944 176.094 -0.231 0.000 1.028 70 V CA -0.603 61.569 62.300 -0.215 0.000 0.860 70 V CB 1.246 32.995 31.823 -0.122 0.000 0.991 70 V HN 0.822 nan 8.190 nan 0.000 0.427 71 H N 5.126 124.196 119.070 -0.001 0.000 2.488 71 H HA 0.617 5.171 4.556 -0.004 0.000 0.322 71 H C -0.636 174.696 175.328 0.006 0.000 1.078 71 H CA -0.407 55.648 56.048 0.011 0.000 1.260 71 H CB 1.894 31.663 29.762 0.012 0.000 1.425 71 H HN 0.487 nan 8.280 nan 0.000 0.471 72 I N 2.680 123.336 120.570 0.143 0.000 2.466 72 I HA 0.073 4.240 4.170 -0.004 0.000 0.289 72 I C -0.232 175.937 176.117 0.087 0.000 1.026 72 I CA -0.586 60.765 61.300 0.085 0.000 1.078 72 I CB 1.983 40.015 38.000 0.053 0.000 1.249 72 I HN 0.400 nan 8.210 nan 0.000 0.429 73 D N 5.676 126.115 120.400 0.065 0.000 2.461 73 D HA 0.482 5.120 4.640 -0.004 0.000 0.240 73 D C 0.069 176.407 176.300 0.062 0.000 1.094 73 D CA -0.329 53.705 54.000 0.058 0.000 0.868 73 D CB 1.916 42.739 40.800 0.039 0.000 1.062 73 D HN 0.625 nan 8.370 nan 0.000 0.530 74 A N 4.335 127.204 122.820 0.082 0.000 2.545 74 A HA 0.169 4.486 4.320 -0.004 0.000 0.277 74 A C 1.758 179.425 177.584 0.139 0.000 1.301 74 A CA -0.234 51.869 52.037 0.110 0.000 0.935 74 A CB 0.009 19.091 19.000 0.135 0.000 1.093 74 A HN 0.513 nan 8.150 nan 0.000 0.519 75 R N 0.168 120.730 120.500 0.104 0.000 2.075 75 R HA -0.064 4.273 4.340 -0.004 0.000 0.232 75 R C 0.059 176.439 176.300 0.134 0.000 1.126 75 R CA 1.363 57.529 56.100 0.109 0.000 0.963 75 R CB -0.023 30.318 30.300 0.069 0.000 0.858 75 R HN 0.289 nan 8.270 nan 0.000 0.435 76 D N 0.418 120.873 120.400 0.091 0.000 2.370 76 D HA 0.063 4.700 4.640 -0.004 0.000 0.230 76 D C -0.474 175.842 176.300 0.026 0.000 1.143 76 D CA 0.086 54.125 54.000 0.065 0.000 0.834 76 D CB 0.290 41.107 40.800 0.029 0.000 0.944 76 D HN -0.115 nan 8.370 nan 0.000 0.504 77 V N 2.924 122.873 119.914 0.058 0.000 2.540 77 V HA -0.015 4.103 4.120 -0.004 0.000 0.297 77 V C 1.223 177.132 176.094 -0.307 0.000 1.024 77 V CA 0.457 62.693 62.300 -0.106 0.000 1.105 77 V CB 0.494 32.295 31.823 -0.035 0.000 0.938 77 V HN 0.343 nan 8.190 nan 0.000 0.482 78 N N 3.503 121.905 118.700 -0.496 0.000 2.036 78 N HA 0.069 4.806 4.740 -0.004 0.000 0.228 78 N C -0.490 174.409 175.510 -1.018 0.000 1.368 78 N CA -0.009 52.694 53.050 -0.578 0.000 0.846 78 N CB 0.907 39.264 38.487 -0.218 0.000 1.145 78 N HN 0.424 nan 8.380 nan 0.000 0.502 79 V N 0.672 119.946 119.914 -1.067 0.000 2.769 79 V HA 0.640 4.758 4.120 -0.004 0.000 0.312 79 V C -1.182 174.276 176.094 -1.060 0.000 1.061 79 V CA -0.759 60.961 62.300 -0.966 0.000 0.931 79 V CB 1.501 33.083 31.823 -0.401 0.000 1.010 79 V HN 0.024 nan 8.190 nan 0.000 0.433 80 F N 4.079 123.961 119.950 -0.113 0.000 2.814 80 F HA 0.476 5.001 4.527 -0.004 0.000 0.326 80 F C 0.195 175.982 175.800 -0.023 0.000 1.159 80 F CA -0.369 57.577 58.000 -0.090 0.000 1.234 80 F CB 0.613 39.554 39.000 -0.099 0.000 1.016 80 F HN 0.478 nan 8.300 nan 0.000 0.510 81 C N 1.819 121.157 119.300 0.063 0.000 2.441 81 C HA 0.867 5.324 4.460 -0.004 0.000 0.318 81 C C 0.066 175.114 174.990 0.097 0.000 1.222 81 C CA -0.455 58.609 59.018 0.076 0.000 1.474 81 C CB -0.089 27.649 27.740 -0.004 0.000 2.125 81 C HN 0.441 nan 8.230 nan 0.000 0.479 82 A N 8.741 131.653 122.820 0.154 0.000 2.366 82 A HA 0.668 4.986 4.320 -0.004 0.000 0.322 82 A C -2.414 175.310 177.584 0.234 0.000 1.397 82 A CA -1.075 51.054 52.037 0.153 0.000 0.984 82 A CB 0.058 19.128 19.000 0.118 0.000 1.149 82 A HN 0.800 nan 8.150 nan 0.000 0.540 83 P HA 0.001 nan 4.420 nan 0.000 0.274 83 P C 0.454 177.896 177.300 0.237 0.000 1.231 83 P CA -0.131 63.168 63.100 0.331 0.000 0.790 83 P CB 0.671 32.491 31.700 0.201 0.000 0.951 84 Y N 2.397 122.770 120.300 0.122 0.000 2.062 84 Y HA -0.349 4.198 4.550 -0.004 0.000 0.276 84 Y C 1.886 177.780 175.900 -0.010 0.000 1.189 84 Y CA 2.410 60.484 58.100 -0.042 0.000 1.130 84 Y CB -0.772 37.652 38.460 -0.059 0.000 0.959 84 Y HN 0.296 nan 8.280 nan 0.000 0.499 85 D N -0.136 120.344 120.400 0.132 0.000 2.190 85 D HA -0.177 4.461 4.640 -0.004 0.000 0.200 85 D C 2.033 178.297 176.300 -0.060 0.000 0.992 85 D CA 1.462 55.482 54.000 0.034 0.000 0.854 85 D CB -0.214 40.642 40.800 0.093 0.000 0.936 85 D HN 0.391 nan 8.370 nan 0.000 0.462 86 L N -0.476 120.725 121.223 -0.036 0.000 2.130 86 L HA -0.055 4.283 4.340 -0.004 0.000 0.200 86 L C 2.463 179.281 176.870 -0.087 0.000 1.075 86 L CA 0.433 55.253 54.840 -0.034 0.000 0.768 86 L CB -0.326 41.748 42.059 0.024 0.000 0.933 86 L HN -0.143 nan 8.230 nan 0.000 0.451 87 V N 0.956 120.801 119.914 -0.115 0.000 2.317 87 V HA -0.381 3.737 4.120 -0.004 0.000 0.251 87 V C 2.520 178.473 176.094 -0.235 0.000 1.065 87 V CA 2.342 64.543 62.300 -0.165 0.000 1.049 87 V CB -1.111 30.603 31.823 -0.183 0.000 0.651 87 V HN 0.626 nan 8.190 nan 0.000 0.450 88 K N 1.310 121.490 120.400 -0.368 0.000 2.209 88 K HA -0.201 4.117 4.320 -0.004 0.000 0.204 88 K C 1.874 178.354 176.600 -0.201 0.000 1.048 88 K CA 1.949 58.007 56.287 -0.381 0.000 0.940 88 K CB -0.653 31.474 32.500 -0.621 0.000 0.729 88 K HN 0.613 nan 8.250 nan 0.000 0.451 89 T N -2.035 112.431 114.554 -0.147 0.000 3.081 89 T HA 0.116 4.464 4.350 -0.004 0.000 0.255 89 T C 0.709 175.379 174.700 -0.050 0.000 1.113 89 T CA -0.113 61.940 62.100 -0.078 0.000 1.082 89 T CB -0.029 68.804 68.868 -0.058 0.000 0.939 89 T HN 0.302 nan 8.240 nan 0.000 0.506 90 M N 1.959 121.517 119.600 -0.070 0.000 2.380 90 M HA 0.301 4.779 4.480 -0.004 0.000 0.202 90 M C 0.545 176.781 176.300 -0.106 0.000 0.975 90 M CA -0.619 54.648 55.300 -0.056 0.000 0.971 90 M CB 1.173 33.774 32.600 0.002 0.000 2.685 90 M HN 0.154 nan 8.290 nan 0.000 0.431 91 R N 1.651 122.061 120.500 -0.149 0.000 2.293 91 R HA 0.026 4.364 4.340 -0.004 0.000 0.219 91 R C 1.038 177.156 176.300 -0.303 0.000 1.091 91 R CA 1.440 57.412 56.100 -0.213 0.000 1.004 91 R CB -0.393 29.782 30.300 -0.209 0.000 0.865 91 R HN 0.631 nan 8.270 nan 0.000 0.469 92 A N 1.248 123.894 122.820 -0.291 0.000 2.121 92 A HA -0.040 4.278 4.320 -0.004 0.000 0.218 92 A C 2.079 179.394 177.584 -0.448 0.000 1.154 92 A CA 1.137 52.897 52.037 -0.462 0.000 0.679 92 A CB -0.322 18.522 19.000 -0.260 0.000 0.795 92 A HN 0.413 nan 8.150 nan 0.000 0.458 93 S N -0.107 115.431 115.700 -0.270 0.000 2.413 93 S HA -0.256 4.212 4.470 -0.004 0.000 0.237 93 S C 1.702 176.069 174.600 -0.388 0.000 1.044 93 S CA 1.588 59.617 58.200 -0.285 0.000 1.024 93 S CB -0.527 62.626 63.200 -0.078 0.000 0.829 93 S HN 0.627 nan 8.310 nan 0.000 0.475 94 I N 0.849 121.204 120.570 -0.359 0.000 2.479 94 I HA -0.178 3.989 4.170 -0.004 0.000 0.258 94 I C 1.530 177.519 176.117 -0.213 0.000 1.165 94 I CA 1.046 62.164 61.300 -0.303 0.000 1.422 94 I CB -0.362 37.385 38.000 -0.423 0.000 1.087 94 I HN 0.399 nan 8.210 nan 0.000 0.441 95 W N 0.545 121.580 121.300 -0.442 0.000 2.721 95 W HA 0.015 4.673 4.660 -0.004 0.000 0.245 95 W C 2.411 178.733 176.519 -0.328 0.000 1.276 95 W CA 0.872 57.983 57.345 -0.389 0.000 1.342 95 W CB -1.130 28.030 29.460 -0.501 0.000 1.135 95 W HN 0.317 nan 8.180 nan 0.000 0.654 96 A N -0.296 122.431 122.820 -0.156 0.000 1.968 96 A HA -0.131 4.186 4.320 -0.004 0.000 0.217 96 A C 1.962 179.639 177.584 0.155 0.000 1.169 96 A CA 1.110 53.210 52.037 0.104 0.000 0.638 96 A CB -0.733 18.358 19.000 0.153 0.000 0.812 96 A HN 0.132 nan 8.150 nan 0.000 0.446 97 L N 0.363 121.654 121.223 0.113 0.000 1.971 97 L HA -0.142 4.195 4.340 -0.004 0.000 0.215 97 L C 2.453 179.413 176.870 0.150 0.000 1.072 97 L CA 2.515 57.432 54.840 0.128 0.000 0.758 97 L CB -1.284 40.836 42.059 0.101 0.000 0.889 97 L HN 0.333 nan 8.230 nan 0.000 0.433 98 G N -0.739 108.158 108.800 0.162 0.000 2.545 98 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.217 98 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.217 98 G C -0.607 174.376 174.900 0.138 0.000 1.218 98 G CA 1.080 46.266 45.100 0.144 0.000 0.787 98 G HN 0.406 nan 8.290 nan 0.000 0.571 99 P HA -0.044 nan 4.420 nan 0.000 0.215 99 P C 2.155 179.590 177.300 0.224 0.000 1.153 99 P CA 0.723 63.926 63.100 0.171 0.000 0.853 99 P CB -0.143 31.682 31.700 0.208 0.000 0.788 100 L N -1.143 120.244 121.223 0.273 0.000 2.012 100 L HA -0.161 4.176 4.340 -0.004 0.000 0.210 100 L C 2.319 179.356 176.870 0.278 0.000 1.073 100 L CA 1.543 56.604 54.840 0.367 0.000 0.748 100 L CB -1.104 41.139 42.059 0.307 0.000 0.891 100 L HN -0.109 nan 8.230 nan 0.000 0.431 101 V N -0.200 119.813 119.914 0.164 0.000 2.453 101 V HA -0.203 3.915 4.120 -0.004 0.000 0.247 101 V C 2.692 178.825 176.094 0.065 0.000 1.048 101 V CA 1.537 63.894 62.300 0.095 0.000 1.049 101 V CB -0.761 31.107 31.823 0.075 0.000 0.672 101 V HN 0.453 nan 8.190 nan 0.000 0.457 102 A N 0.140 123.000 122.820 0.067 0.000 1.902 102 A HA -0.223 4.095 4.320 -0.004 0.000 0.217 102 A C 2.424 179.989 177.584 -0.032 0.000 1.181 102 A CA 2.113 54.163 52.037 0.021 0.000 0.623 102 A CB -0.404 18.612 19.000 0.026 0.000 0.818 102 A HN 0.491 nan 8.150 nan 0.000 0.443 103 R N -2.407 118.062 120.500 -0.052 0.000 2.128 103 R HA 0.146 4.484 4.340 -0.004 0.000 0.211 103 R C 0.786 176.810 176.300 -0.459 0.000 1.067 103 R CA 0.892 56.818 56.100 -0.291 0.000 1.010 103 R CB -0.006 30.031 30.300 -0.439 0.000 0.922 103 R HN 0.464 nan 8.270 nan 0.000 0.457 104 F N -0.882 119.049 119.950 -0.032 0.000 2.682 104 F HA 0.403 4.927 4.527 -0.004 0.000 0.308 104 F C 1.315 176.993 175.800 -0.204 0.000 1.093 104 F CA 0.332 58.250 58.000 -0.136 0.000 1.244 104 F CB 1.429 40.269 39.000 -0.267 0.000 1.052 104 F HN 0.263 nan 8.300 nan 0.000 0.573 105 G N 1.066 109.869 108.800 0.006 0.000 2.184 105 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.264 105 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.264 105 G C 0.087 174.957 174.900 -0.051 0.000 0.975 105 G CA 0.553 45.636 45.100 -0.028 0.000 0.642 105 G HN 0.515 nan 8.290 nan 0.000 0.536 106 Q N -1.619 118.127 119.800 -0.090 0.000 2.511 106 Q HA 0.710 5.048 4.340 -0.004 0.000 0.289 106 Q C -0.401 175.583 176.000 -0.027 0.000 1.021 106 Q CA -0.716 55.030 55.803 -0.095 0.000 0.785 106 Q CB 2.055 30.681 28.738 -0.188 0.000 1.472 106 Q HN 1.533 nan 8.270 nan 0.000 0.411 107 G N 0.884 109.709 108.800 0.042 0.000 2.658 107 G HA2 0.450 4.408 3.960 -0.004 0.000 0.301 107 G HA3 0.450 4.408 3.960 -0.004 0.000 0.301 107 G C -2.038 172.929 174.900 0.113 0.000 1.481 107 G CA -0.621 44.550 45.100 0.119 0.000 0.931 107 G HN 0.364 nan 8.290 nan 0.000 0.573 108 Q N 0.252 120.134 119.800 0.136 0.000 2.320 108 Q HA 0.640 4.978 4.340 -0.004 0.000 0.268 108 Q C -0.505 175.622 176.000 0.213 0.000 1.023 108 Q CA -0.615 55.275 55.803 0.146 0.000 0.744 108 Q CB 2.801 31.578 28.738 0.065 0.000 1.246 108 Q HN 0.486 nan 8.270 nan 0.000 0.462 109 V N 1.186 121.233 119.914 0.222 0.000 2.540 109 V HA 0.496 4.613 4.120 -0.004 0.000 0.302 109 V C -0.117 176.061 176.094 0.139 0.000 1.035 109 V CA -0.926 61.486 62.300 0.186 0.000 0.873 109 V CB 2.169 34.032 31.823 0.068 0.000 0.992 109 V HN 0.774 nan 8.190 nan 0.000 0.428 110 S N 4.741 120.450 115.700 0.016 0.000 2.537 110 S HA 0.170 4.638 4.470 -0.004 0.000 0.286 110 S C -0.108 174.381 174.600 -0.185 0.000 1.299 110 S CA -0.414 57.588 58.200 -0.329 0.000 1.067 110 S CB 0.132 63.111 63.200 -0.370 0.000 0.864 110 S HN 0.608 nan 8.310 nan 0.000 0.494 111 L N 7.272 128.392 121.223 -0.171 0.000 2.433 111 L HA 0.349 4.686 4.340 -0.004 0.000 0.275 111 L C -2.078 174.721 176.870 -0.119 0.000 1.128 111 L CA -1.386 53.384 54.840 -0.117 0.000 0.875 111 L CB 0.229 42.241 42.059 -0.077 0.000 1.171 111 L HN 0.562 nan 8.230 nan 0.000 0.463 112 P HA 0.155 nan 4.420 nan 0.000 0.268 112 P C 0.209 177.451 177.300 -0.096 0.000 1.204 112 P CA -0.120 62.894 63.100 -0.143 0.000 0.768 112 P CB 0.743 32.339 31.700 -0.172 0.000 0.842 113 G N 1.740 110.491 108.800 -0.082 0.000 2.783 113 G HA2 0.481 4.438 3.960 -0.004 0.000 0.182 113 G HA3 0.481 4.438 3.960 -0.004 0.000 0.182 113 G C 0.087 174.959 174.900 -0.048 0.000 1.516 113 G CA -0.383 44.692 45.100 -0.043 0.000 1.079 113 G HN 0.623 nan 8.290 nan 0.000 0.573 114 G N -1.830 106.951 108.800 -0.031 0.000 2.467 114 G HA2 0.416 4.374 3.960 -0.004 0.000 0.257 114 G HA3 0.416 4.374 3.960 -0.004 0.000 0.257 114 G C -0.613 174.260 174.900 -0.045 0.000 1.227 114 G CA 0.010 45.092 45.100 -0.031 0.000 0.835 114 G HN 0.659 nan 8.290 nan 0.000 0.556 115 C N 1.332 120.601 119.300 -0.052 0.000 2.614 115 C HA 0.675 5.133 4.460 -0.004 0.000 0.320 115 C C 1.943 176.893 174.990 -0.068 0.000 1.200 115 C CA 0.153 59.127 59.018 -0.074 0.000 1.700 115 C CB 1.217 28.890 27.740 -0.111 0.000 2.275 115 C HN 0.976 nan 8.230 nan 0.000 0.492 116 T N 0.955 115.463 114.554 -0.077 0.000 3.085 116 T HA -0.055 4.292 4.350 -0.004 0.000 0.263 116 T C 1.316 175.965 174.700 -0.086 0.000 1.127 116 T CA 1.395 63.455 62.100 -0.067 0.000 1.103 116 T CB -0.341 68.488 68.868 -0.064 0.000 0.921 116 T HN 0.821 nan 8.240 nan 0.000 0.510 117 I N -1.654 118.829 120.570 -0.144 0.000 3.578 117 I HA 0.566 4.734 4.170 -0.004 0.000 0.295 117 I C 0.913 176.973 176.117 -0.094 0.000 1.280 117 I CA 0.032 61.228 61.300 -0.174 0.000 1.347 117 I CB -0.424 37.361 38.000 -0.360 0.000 1.051 117 I HN 0.439 nan 8.210 nan 0.000 0.460 118 G N 1.118 109.888 108.800 -0.050 0.000 2.357 118 G HA2 0.319 4.276 3.960 -0.004 0.000 0.289 118 G HA3 0.319 4.276 3.960 -0.004 0.000 0.289 118 G C -0.993 173.930 174.900 0.039 0.000 1.302 118 G CA -0.441 44.676 45.100 0.029 0.000 0.936 118 G HN 0.505 nan 8.290 nan 0.000 0.513 119 A N -0.017 122.842 122.820 0.065 0.000 2.524 119 A HA 0.611 4.928 4.320 -0.004 0.000 0.250 119 A C 0.794 178.425 177.584 0.078 0.000 1.078 119 A CA 0.484 52.553 52.037 0.053 0.000 0.761 119 A CB -0.000 19.028 19.000 0.047 0.000 1.012 119 A HN 0.654 nan 8.150 nan 0.000 0.500 120 R N 3.041 123.566 120.500 0.042 0.000 2.701 120 R HA 0.212 4.550 4.340 -0.004 0.000 0.281 120 R C -2.700 173.602 176.300 0.004 0.000 1.367 120 R CA -1.037 55.091 56.100 0.048 0.000 1.510 120 R CB 0.756 31.070 30.300 0.024 0.000 1.306 120 R HN 0.668 nan 8.270 nan 0.000 0.682 121 P HA 0.064 nan 4.420 nan 0.000 0.272 121 P C 0.692 177.994 177.300 0.004 0.000 1.230 121 P CA -0.112 62.987 63.100 -0.001 0.000 0.788 121 P CB 1.184 32.893 31.700 0.014 0.000 0.949 122 V N -2.500 117.405 119.914 -0.015 0.000 3.070 122 V HA 0.082 4.200 4.120 -0.004 0.000 0.345 122 V C 1.344 177.494 176.094 0.095 0.000 1.403 122 V CA 0.110 62.412 62.300 0.004 0.000 1.155 122 V CB -0.473 31.199 31.823 -0.252 0.000 1.140 122 V HN 0.531 nan 8.190 nan 0.000 0.505 123 D N 1.523 121.964 120.400 0.068 0.000 2.172 123 D HA -0.287 4.351 4.640 -0.004 0.000 0.196 123 D C 1.752 178.100 176.300 0.080 0.000 0.999 123 D CA 1.819 55.856 54.000 0.060 0.000 0.856 123 D CB -0.106 40.716 40.800 0.037 0.000 0.934 123 D HN 0.546 nan 8.370 nan 0.000 0.453 124 L N -0.061 121.221 121.223 0.098 0.000 2.141 124 L HA -0.118 4.219 4.340 -0.004 0.000 0.209 124 L C 2.836 179.735 176.870 0.047 0.000 1.094 124 L CA 0.950 55.821 54.840 0.051 0.000 0.763 124 L CB -0.615 41.451 42.059 0.012 0.000 0.908 124 L HN 0.138 nan 8.230 nan 0.000 0.437 125 H N -0.024 119.055 119.070 0.017 0.000 2.293 125 H HA -0.139 4.414 4.556 -0.004 0.000 0.300 125 H C 2.457 177.801 175.328 0.027 0.000 1.082 125 H CA 1.749 57.815 56.048 0.030 0.000 1.308 125 H CB 0.040 29.814 29.762 0.019 0.000 1.375 125 H HN 0.304 nan 8.280 nan 0.000 0.495 126 I N 0.354 121.023 120.570 0.164 0.000 2.127 126 I HA -0.295 3.873 4.170 -0.004 0.000 0.241 126 I C 2.930 179.085 176.117 0.063 0.000 1.075 126 I CA 1.302 62.658 61.300 0.092 0.000 1.334 126 I CB -0.306 37.733 38.000 0.063 0.000 1.040 126 I HN 0.168 nan 8.210 nan 0.000 0.405 127 S N 0.819 116.550 115.700 0.052 0.000 2.383 127 S HA -0.152 4.315 4.470 -0.004 0.000 0.229 127 S C 2.131 176.744 174.600 0.022 0.000 1.030 127 S CA 1.666 59.884 58.200 0.030 0.000 1.002 127 S CB -0.739 62.474 63.200 0.021 0.000 0.829 127 S HN 0.559 nan 8.310 nan 0.000 0.467 128 G N 1.366 110.178 108.800 0.021 0.000 2.418 128 G HA2 -0.091 3.867 3.960 -0.004 0.000 0.217 128 G HA3 -0.091 3.867 3.960 -0.004 0.000 0.217 128 G C 1.455 176.368 174.900 0.023 0.000 1.158 128 G CA 0.886 45.992 45.100 0.010 0.000 0.771 128 G HN 0.527 nan 8.290 nan 0.000 0.545 129 L N -0.144 121.103 121.223 0.041 0.000 2.109 129 L HA 0.015 4.353 4.340 -0.004 0.000 0.207 129 L C 2.856 179.747 176.870 0.035 0.000 1.086 129 L CA 0.910 55.777 54.840 0.045 0.000 0.760 129 L CB -0.329 41.768 42.059 0.063 0.000 0.910 129 L HN 0.294 nan 8.230 nan 0.000 0.437 130 E N -0.254 119.966 120.200 0.032 0.000 2.106 130 E HA -0.273 4.075 4.350 -0.004 0.000 0.192 130 E C 2.135 178.747 176.600 0.020 0.000 0.984 130 E CA 0.901 57.316 56.400 0.025 0.000 0.806 130 E CB 0.001 29.715 29.700 0.024 0.000 0.750 130 E HN 0.450 nan 8.360 nan 0.000 0.458 131 Q N 0.232 120.042 119.800 0.017 0.000 2.224 131 Q HA -0.059 4.279 4.340 -0.004 0.000 0.203 131 Q C 1.633 177.643 176.000 0.016 0.000 0.970 131 Q CA 0.630 56.441 55.803 0.013 0.000 0.865 131 Q CB 0.188 28.929 28.738 0.006 0.000 0.922 131 Q HN 0.271 nan 8.270 nan 0.000 0.445 132 L N -1.142 120.091 121.223 0.018 0.000 2.612 132 L HA 0.154 4.492 4.340 -0.004 0.000 0.230 132 L C 0.970 177.849 176.870 0.016 0.000 1.140 132 L CA 0.494 55.345 54.840 0.018 0.000 0.896 132 L CB 0.154 42.224 42.059 0.020 0.000 1.065 132 L HN 0.465 nan 8.230 nan 0.000 0.447 133 G N -0.318 108.492 108.800 0.016 0.000 2.176 133 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.232 133 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.232 133 G C 0.415 175.324 174.900 0.015 0.000 0.986 133 G CA -0.038 45.071 45.100 0.014 0.000 0.643 133 G HN 0.470 nan 8.290 nan 0.000 0.522 134 A N 0.086 122.918 122.820 0.020 0.000 2.386 134 A HA 0.687 5.005 4.320 -0.004 0.000 0.248 134 A C 0.627 178.224 177.584 0.021 0.000 1.082 134 A CA 1.139 53.189 52.037 0.022 0.000 0.789 134 A CB 0.450 19.468 19.000 0.031 0.000 1.025 134 A HN 0.735 nan 8.150 nan 0.000 0.490 135 T N 2.260 116.826 114.554 0.020 0.000 2.795 135 T HA 0.568 4.915 4.350 -0.004 0.000 0.282 135 T C -0.292 174.423 174.700 0.026 0.000 0.980 135 T CA 0.154 62.266 62.100 0.020 0.000 1.012 135 T CB 0.270 69.147 68.868 0.015 0.000 0.936 135 T HN 0.412 nan 8.240 nan 0.000 0.457 136 I N 3.958 124.545 120.570 0.028 0.000 2.466 136 I HA 0.463 4.631 4.170 -0.004 0.000 0.289 136 I C -0.207 175.930 176.117 0.033 0.000 1.026 136 I CA -0.997 60.324 61.300 0.035 0.000 1.078 136 I CB 1.936 39.960 38.000 0.039 0.000 1.249 136 I HN 0.583 nan 8.210 nan 0.000 0.429 137 K N 5.618 126.040 120.400 0.037 0.000 2.443 137 K HA 0.751 5.069 4.320 -0.004 0.000 0.251 137 K C -1.688 174.941 176.600 0.048 0.000 0.972 137 K CA -0.959 55.350 56.287 0.037 0.000 0.833 137 K CB 2.737 35.256 32.500 0.031 0.000 1.317 137 K HN 0.370 nan 8.250 nan 0.000 0.441 138 L N 2.209 123.459 121.223 0.044 0.000 2.294 138 L HA 0.367 4.705 4.340 -0.004 0.000 0.283 138 L C -1.353 175.552 176.870 0.058 0.000 1.015 138 L CA 0.199 55.071 54.840 0.053 0.000 0.831 138 L CB 0.847 42.927 42.059 0.035 0.000 1.217 138 L HN 0.854 nan 8.230 nan 0.000 0.420 139 E N 2.984 123.237 120.200 0.088 0.000 2.292 139 E HA 0.422 4.770 4.350 -0.004 0.000 0.272 139 E C -0.753 175.931 176.600 0.141 0.000 0.881 139 E CA -0.751 55.700 56.400 0.085 0.000 0.754 139 E CB 1.248 30.984 29.700 0.061 0.000 1.201 139 E HN 0.574 nan 8.360 nan 0.000 0.425 140 E N 1.030 121.295 120.200 0.107 0.000 2.586 140 E HA -0.302 4.045 4.350 -0.004 0.000 0.259 140 E C 0.700 177.391 176.600 0.151 0.000 1.107 140 E CA 0.617 57.100 56.400 0.138 0.000 0.754 140 E CB -1.708 28.103 29.700 0.185 0.000 1.335 140 E HN 1.162 nan 8.360 nan 0.000 0.411 141 G N -1.128 107.705 108.800 0.055 0.000 2.184 141 G HA2 -0.370 3.587 3.960 -0.004 0.000 0.264 141 G HA3 -0.370 3.587 3.960 -0.004 0.000 0.264 141 G C -0.161 174.648 174.900 -0.153 0.000 0.975 141 G CA 0.657 45.719 45.100 -0.063 0.000 0.642 141 G HN 0.356 nan 8.290 nan 0.000 0.536 142 Y N -0.507 119.811 120.300 0.030 0.000 2.330 142 Y HA 0.503 5.050 4.550 -0.004 0.000 0.336 142 Y C 0.696 176.611 175.900 0.024 0.000 1.036 142 Y CA -0.427 57.693 58.100 0.034 0.000 1.125 142 Y CB 2.039 40.521 38.460 0.037 0.000 1.194 142 Y HN 0.333 nan 8.280 nan 0.000 0.469 143 V N 4.990 124.987 119.914 0.139 0.000 2.405 143 V HA 0.326 4.444 4.120 -0.004 0.000 0.264 143 V C -0.712 175.455 176.094 0.120 0.000 1.048 143 V CA -0.536 61.822 62.300 0.097 0.000 0.966 143 V CB 0.049 31.901 31.823 0.048 0.000 1.015 143 V HN 0.728 nan 8.190 nan 0.000 0.477 144 K N 6.465 126.924 120.400 0.099 0.000 2.367 144 K HA 0.755 5.073 4.320 -0.004 0.000 0.263 144 K C -0.292 176.343 176.600 0.059 0.000 1.000 144 K CA -0.194 56.142 56.287 0.082 0.000 0.891 144 K CB 1.859 34.400 32.500 0.069 0.000 1.117 144 K HN 0.893 nan 8.250 nan 0.000 0.443 145 A N 1.942 124.797 122.820 0.058 0.000 2.325 145 A HA 0.758 5.076 4.320 -0.004 0.000 0.333 145 A C -0.527 177.075 177.584 0.030 0.000 1.155 145 A CA -0.595 51.469 52.037 0.047 0.000 0.814 145 A CB 1.035 20.070 19.000 0.058 0.000 1.206 145 A HN 0.675 nan 8.150 nan 0.000 0.482 146 S N -0.263 115.449 115.700 0.021 0.000 2.550 146 S HA 0.716 5.184 4.470 -0.004 0.000 0.270 146 S C -1.323 173.281 174.600 0.006 0.000 1.145 146 S CA -0.577 57.626 58.200 0.005 0.000 0.852 146 S CB 1.260 64.460 63.200 -0.001 0.000 1.119 146 S HN 2.015 nan 8.310 nan 0.000 0.465 147 V N 1.076 120.989 119.914 -0.003 0.000 2.777 147 V HA 0.522 4.639 4.120 -0.004 0.000 0.306 147 V C -1.748 174.340 176.094 -0.009 0.000 1.112 147 V CA -0.555 61.744 62.300 -0.002 0.000 0.917 147 V CB 2.002 33.826 31.823 0.002 0.000 1.018 147 V HN 1.101 nan 8.190 nan 0.000 0.426 148 D N 4.828 125.225 120.400 -0.006 0.000 2.359 148 D HA 0.567 5.204 4.640 -0.004 0.000 0.250 148 D C 0.689 176.983 176.300 -0.009 0.000 1.264 148 D CA 2.173 56.168 54.000 -0.008 0.000 0.911 148 D CB 0.633 41.430 40.800 -0.005 0.000 1.056 148 D HN 1.310 nan 8.370 nan 0.000 0.499 149 G N 4.253 113.045 108.800 -0.014 0.000 2.520 149 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.248 149 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.248 149 G C -0.314 174.573 174.900 -0.020 0.000 1.161 149 G CA -0.024 45.066 45.100 -0.017 0.000 0.946 149 G HN 0.729 nan 8.290 nan 0.000 0.565 150 R N -0.291 120.198 120.500 -0.019 0.000 2.902 150 R HA 0.802 5.140 4.340 -0.004 0.000 0.258 150 R C 0.167 176.461 176.300 -0.010 0.000 1.071 150 R CA -1.072 55.016 56.100 -0.019 0.000 1.024 150 R CB 1.162 31.446 30.300 -0.027 0.000 1.184 150 R HN 0.512 nan 8.270 nan 0.000 0.492 151 L N 0.853 122.072 121.223 -0.007 0.000 2.476 151 L HA 0.253 4.590 4.340 -0.004 0.000 0.264 151 L C 0.339 177.209 176.870 -0.000 0.000 1.224 151 L CA -0.042 54.798 54.840 0.001 0.000 0.821 151 L CB 0.180 42.243 42.059 0.007 0.000 1.101 151 L HN 0.434 nan 8.230 nan 0.000 0.488 152 K N 0.577 120.980 120.400 0.004 0.000 2.323 152 K HA 0.363 4.681 4.320 -0.004 0.000 0.259 152 K C -0.128 176.478 176.600 0.010 0.000 0.947 152 K CA -0.660 55.630 56.287 0.005 0.000 0.819 152 K CB 1.817 34.320 32.500 0.006 0.000 1.109 152 K HN 0.753 nan 8.250 nan 0.000 0.429 153 G N 1.336 110.141 108.800 0.008 0.000 2.368 153 G HA2 0.307 4.265 3.960 -0.004 0.000 0.233 153 G HA3 0.307 4.265 3.960 -0.004 0.000 0.233 153 G C -0.509 174.406 174.900 0.025 0.000 1.267 153 G CA -0.039 45.070 45.100 0.015 0.000 0.873 153 G HN 0.632 nan 8.290 nan 0.000 0.539 154 A N 1.470 124.314 122.820 0.039 0.000 2.609 154 A HA 0.640 4.957 4.320 -0.004 0.000 0.291 154 A C -0.766 176.885 177.584 0.111 0.000 1.096 154 A CA -0.709 51.365 52.037 0.061 0.000 0.684 154 A CB 1.120 20.146 19.000 0.043 0.000 1.282 154 A HN 0.921 nan 8.150 nan 0.000 0.412 155 H N 1.389 120.458 119.070 -0.001 0.000 2.761 155 H HA 0.531 5.085 4.556 -0.004 0.000 0.284 155 H C -1.036 174.292 175.328 -0.001 0.000 1.105 155 H CA -0.154 55.893 56.048 -0.002 0.000 1.352 155 H CB 0.139 29.900 29.762 -0.001 0.000 1.423 155 H HN 0.446 nan 8.280 nan 0.000 0.464 156 I N 6.421 126.920 120.570 -0.117 0.000 2.355 156 I HA 0.132 4.300 4.170 -0.004 0.000 0.288 156 I C -0.381 175.608 176.117 -0.214 0.000 0.999 156 I CA -0.915 60.299 61.300 -0.143 0.000 1.163 156 I CB 1.804 39.771 38.000 -0.055 0.000 1.316 156 I HN 0.266 nan 8.210 nan 0.000 0.454 157 V N 6.914 126.693 119.914 -0.225 0.000 2.333 157 V HA 0.322 4.440 4.120 -0.004 0.000 0.274 157 V C 0.518 176.554 176.094 -0.097 0.000 1.028 157 V CA -0.528 61.665 62.300 -0.179 0.000 0.851 157 V CB 1.210 32.920 31.823 -0.188 0.000 1.000 157 V HN 0.649 nan 8.190 nan 0.000 0.456 158 M N 3.034 122.591 119.600 -0.071 0.000 2.184 158 M HA 0.181 4.659 4.480 -0.004 0.000 0.351 158 M C 1.146 177.424 176.300 -0.037 0.000 1.395 158 M CA -0.077 55.194 55.300 -0.048 0.000 1.117 158 M CB 0.514 33.089 32.600 -0.041 0.000 1.708 158 M HN 0.612 nan 8.290 nan 0.000 0.468 159 D N 3.234 123.616 120.400 -0.029 0.000 2.116 159 D HA -0.120 4.517 4.640 -0.004 0.000 0.193 159 D C 0.394 176.683 176.300 -0.018 0.000 0.998 159 D CA 1.600 55.587 54.000 -0.021 0.000 0.836 159 D CB 0.509 41.301 40.800 -0.014 0.000 0.951 159 D HN 0.638 nan 8.370 nan 0.000 0.449 160 K N -1.200 119.189 120.400 -0.018 0.000 2.439 160 K HA 0.502 4.820 4.320 -0.004 0.000 0.260 160 K C -0.818 175.770 176.600 -0.020 0.000 1.032 160 K CA -0.893 55.383 56.287 -0.018 0.000 0.882 160 K CB 1.878 34.367 32.500 -0.018 0.000 1.420 160 K HN -0.331 nan 8.250 nan 0.000 0.455 161 V N 1.450 121.351 119.914 -0.021 0.000 2.455 161 V HA 0.237 4.355 4.120 -0.004 0.000 0.273 161 V C -0.396 175.686 176.094 -0.019 0.000 1.045 161 V CA 0.025 62.315 62.300 -0.017 0.000 0.976 161 V CB 0.837 32.651 31.823 -0.014 0.000 0.993 161 V HN 0.790 nan 8.190 nan 0.000 0.475 162 S N 4.155 119.849 115.700 -0.010 0.000 2.677 162 S HA 0.360 4.828 4.470 -0.004 0.000 0.283 162 S C 0.444 175.061 174.600 0.029 0.000 1.159 162 S CA -0.601 57.600 58.200 0.002 0.000 1.001 162 S CB 1.857 65.053 63.200 -0.007 0.000 1.032 162 S HN 0.304 nan 8.310 nan 0.000 0.487 163 V N 5.305 125.259 119.914 0.068 0.000 2.295 163 V HA -0.029 4.088 4.120 -0.004 0.000 0.246 163 V C 2.686 178.917 176.094 0.227 0.000 1.049 163 V CA 2.625 65.003 62.300 0.131 0.000 1.024 163 V CB -1.236 30.682 31.823 0.159 0.000 0.648 163 V HN 0.950 nan 8.190 nan 0.000 0.447 164 G N -0.485 108.458 108.800 0.238 0.000 2.433 164 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.216 164 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.216 164 G C 1.759 176.728 174.900 0.114 0.000 1.186 164 G CA 1.062 46.386 45.100 0.374 0.000 0.779 164 G HN 0.611 nan 8.290 nan 0.000 0.543 165 A N 0.009 122.585 122.820 -0.406 0.000 1.930 165 A HA 0.042 4.360 4.320 -0.004 0.000 0.217 165 A C 2.507 179.977 177.584 -0.191 0.000 1.175 165 A CA 2.330 53.969 52.037 -0.663 0.000 0.627 165 A CB -0.908 17.797 19.000 -0.492 0.000 0.815 165 A HN 0.288 nan 8.150 nan 0.000 0.443 166 T N -0.265 114.249 114.554 -0.067 0.000 2.684 166 T HA -0.152 4.196 4.350 -0.004 0.000 0.267 166 T C 1.863 176.562 174.700 -0.001 0.000 1.036 166 T CA 1.767 63.855 62.100 -0.020 0.000 1.148 166 T CB -0.414 68.457 68.868 0.005 0.000 0.863 166 T HN 0.147 nan 8.240 nan 0.000 0.436 167 V N 1.151 121.094 119.914 0.048 0.000 2.358 167 V HA -0.175 3.943 4.120 -0.004 0.000 0.246 167 V C 2.770 178.858 176.094 -0.010 0.000 1.047 167 V CA 1.945 64.231 62.300 -0.024 0.000 1.035 167 V CB -1.003 30.732 31.823 -0.147 0.000 0.658 167 V HN 0.533 nan 8.190 nan 0.000 0.452 168 T N 0.352 114.983 114.554 0.128 0.000 2.652 168 T HA -0.169 4.179 4.350 -0.004 0.000 0.267 168 T C 1.780 176.517 174.700 0.062 0.000 1.039 168 T CA 2.042 64.238 62.100 0.159 0.000 1.153 168 T CB -0.269 68.740 68.868 0.236 0.000 0.863 168 T HN 0.353 nan 8.240 nan 0.000 0.428 169 I N 0.616 121.195 120.570 0.015 0.000 2.202 169 I HA -0.142 4.026 4.170 -0.004 0.000 0.242 169 I C 2.588 178.707 176.117 0.004 0.000 1.091 169 I CA 1.159 62.464 61.300 0.008 0.000 1.368 169 I CB -0.392 37.602 38.000 -0.011 0.000 1.058 169 I HN 0.242 nan 8.210 nan 0.000 0.410 170 M N 0.207 119.802 119.600 -0.007 0.000 2.082 170 M HA -0.298 4.180 4.480 -0.004 0.000 0.258 170 M C 2.462 178.753 176.300 -0.014 0.000 1.069 170 M CA 2.087 57.379 55.300 -0.014 0.000 1.102 170 M CB -0.241 32.344 32.600 -0.025 0.000 1.336 170 M HN 0.375 nan 8.290 nan 0.000 0.404 171 C N 0.225 119.516 119.300 -0.015 0.000 2.446 171 C HA -0.002 4.455 4.460 -0.004 0.000 0.277 171 C C 2.993 177.991 174.990 0.013 0.000 1.275 171 C CA 0.919 59.934 59.018 -0.007 0.000 1.727 171 C CB -1.481 26.252 27.740 -0.011 0.000 2.010 171 C HN 0.749 nan 8.230 nan 0.000 0.486 172 A N 0.466 123.301 122.820 0.026 0.000 1.930 172 A HA 0.114 4.432 4.320 -0.004 0.000 0.217 172 A C 2.314 179.906 177.584 0.014 0.000 1.175 172 A CA 1.843 53.899 52.037 0.032 0.000 0.627 172 A CB -0.740 18.287 19.000 0.045 0.000 0.815 172 A HN 0.562 nan 8.150 nan 0.000 0.443 173 A N -0.106 122.719 122.820 0.008 0.000 2.067 173 A HA -0.040 4.277 4.320 -0.004 0.000 0.219 173 A C 2.288 179.867 177.584 -0.008 0.000 1.158 173 A CA 2.109 54.147 52.037 0.002 0.000 0.661 173 A CB -1.312 17.689 19.000 0.003 0.000 0.801 173 A HN 0.786 nan 8.150 nan 0.000 0.452 174 T N -2.257 112.288 114.554 -0.014 0.000 2.977 174 T HA 0.015 4.363 4.350 -0.004 0.000 0.271 174 T C 1.081 175.763 174.700 -0.030 0.000 1.105 174 T CA 1.335 63.419 62.100 -0.026 0.000 1.116 174 T CB -0.331 68.514 68.868 -0.037 0.000 0.878 174 T HN 0.319 nan 8.240 nan 0.000 0.509 175 L N 0.368 121.576 121.223 -0.025 0.000 3.066 175 L HA 0.588 4.925 4.340 -0.004 0.000 0.265 175 L C 1.021 177.875 176.870 -0.027 0.000 1.232 175 L CA -0.625 54.195 54.840 -0.034 0.000 1.031 175 L CB -0.030 42.002 42.059 -0.044 0.000 1.379 175 L HN 0.284 nan 8.230 nan 0.000 0.563 176 A N -0.060 122.749 122.820 -0.018 0.000 2.242 176 A HA 0.446 4.764 4.320 -0.004 0.000 0.304 176 A C -0.052 177.524 177.584 -0.014 0.000 1.100 176 A CA -0.378 51.652 52.037 -0.012 0.000 0.860 176 A CB 0.519 19.517 19.000 -0.004 0.000 1.168 176 A HN 0.250 nan 8.150 nan 0.000 0.503 177 E N 0.064 120.258 120.200 -0.010 0.000 2.129 177 E HA 0.442 4.789 4.350 -0.004 0.000 0.283 177 E C 0.680 177.276 176.600 -0.007 0.000 1.080 177 E CA 0.941 57.335 56.400 -0.010 0.000 0.867 177 E CB 0.459 30.153 29.700 -0.009 0.000 1.056 177 E HN 1.234 nan 8.360 nan 0.000 0.404 178 G N 2.884 111.679 108.800 -0.009 0.000 2.508 178 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.220 178 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.220 178 G C -0.371 174.526 174.900 -0.005 0.000 1.287 178 G CA -0.627 44.469 45.100 -0.007 0.000 0.916 178 G HN 0.458 nan 8.290 nan 0.000 0.574 179 T N 1.409 115.962 114.554 -0.003 0.000 2.771 179 T HA 0.666 5.014 4.350 -0.004 0.000 0.281 179 T C 0.066 174.774 174.700 0.012 0.000 0.982 179 T CA 0.341 62.441 62.100 -0.000 0.000 0.978 179 T CB 1.421 70.285 68.868 -0.007 0.000 0.930 179 T HN 0.748 nan 8.240 nan 0.000 0.447 180 T N 4.036 118.600 114.554 0.018 0.000 2.859 180 T HA 0.627 4.975 4.350 -0.004 0.000 0.281 180 T C -0.131 174.600 174.700 0.051 0.000 1.005 180 T CA -0.501 61.620 62.100 0.035 0.000 1.025 180 T CB 0.614 69.497 68.868 0.024 0.000 0.977 180 T HN 0.412 nan 8.240 nan 0.000 0.458 181 I N 3.411 124.041 120.570 0.100 0.000 2.439 181 I HA 0.414 4.582 4.170 -0.004 0.000 0.285 181 I C -0.541 175.648 176.117 0.120 0.000 1.021 181 I CA -0.722 60.661 61.300 0.138 0.000 1.091 181 I CB 1.570 39.706 38.000 0.226 0.000 1.242 181 I HN 0.467 nan 8.210 nan 0.000 0.439 182 I N 6.095 126.699 120.570 0.056 0.000 2.304 182 I HA 0.262 4.429 4.170 -0.004 0.000 0.291 182 I C 0.056 176.177 176.117 0.007 0.000 1.018 182 I CA -0.507 60.800 61.300 0.010 0.000 1.260 182 I CB 0.662 38.662 38.000 0.001 0.000 1.390 182 I HN 0.449 nan 8.210 nan 0.000 0.475 183 E N 5.975 126.155 120.200 -0.034 0.000 2.204 183 E HA 0.170 4.518 4.350 -0.004 0.000 0.276 183 E C 0.070 176.652 176.600 -0.030 0.000 0.974 183 E CA -0.458 55.927 56.400 -0.025 0.000 0.815 183 E CB 1.552 31.212 29.700 -0.067 0.000 1.119 183 E HN 0.657 nan 8.360 nan 0.000 0.393 184 N N 0.503 119.196 118.700 -0.012 0.000 2.780 184 N HA -0.210 4.528 4.740 -0.004 0.000 0.248 184 N C -0.634 174.871 175.510 -0.009 0.000 1.102 184 N CA 0.186 53.229 53.050 -0.011 0.000 0.697 184 N CB -0.403 38.072 38.487 -0.020 0.000 1.028 184 N HN 0.558 nan 8.380 nan 0.000 0.554 185 A N 0.364 123.183 122.820 -0.002 0.000 2.425 185 A HA 0.625 4.942 4.320 -0.004 0.000 0.242 185 A C 0.850 178.441 177.584 0.012 0.000 1.077 185 A CA 0.436 52.474 52.037 0.002 0.000 0.781 185 A CB 0.570 19.573 19.000 0.006 0.000 1.020 185 A HN 0.582 nan 8.150 nan 0.000 0.494 186 A N 0.876 123.706 122.820 0.017 0.000 2.425 186 A HA 0.488 4.806 4.320 -0.004 0.000 0.249 186 A C 0.761 178.371 177.584 0.044 0.000 1.084 186 A CA -0.277 51.779 52.037 0.032 0.000 0.781 186 A CB 0.050 19.072 19.000 0.037 0.000 1.019 186 A HN 0.780 nan 8.150 nan 0.000 0.490 187 R N 0.505 121.049 120.500 0.073 0.000 2.393 187 R HA 0.160 4.498 4.340 -0.004 0.000 0.244 187 R C -0.404 175.968 176.300 0.121 0.000 0.920 187 R CA -0.108 56.053 56.100 0.103 0.000 1.076 187 R CB 0.057 30.432 30.300 0.124 0.000 1.119 187 R HN 0.766 nan 8.270 nan 0.000 0.524 188 E N 1.371 121.601 120.200 0.051 0.000 2.568 188 E HA -0.079 4.268 4.350 -0.004 0.000 0.262 188 E C -1.585 174.918 176.600 -0.163 0.000 0.961 188 E CA -0.870 55.460 56.400 -0.117 0.000 0.945 188 E CB 0.380 30.048 29.700 -0.053 0.000 0.924 188 E HN -0.048 nan 8.360 nan 0.000 0.467 189 P HA -0.185 nan 4.420 nan 0.000 0.216 189 P C 0.352 177.603 177.300 -0.082 0.000 1.150 189 P CA 1.275 64.270 63.100 -0.176 0.000 0.843 189 P CB 0.280 31.849 31.700 -0.218 0.000 0.787 190 E N -1.052 119.100 120.200 -0.081 0.000 2.204 190 E HA -0.083 4.265 4.350 -0.004 0.000 0.194 190 E C 1.947 178.522 176.600 -0.041 0.000 0.989 190 E CA 0.685 57.061 56.400 -0.041 0.000 0.824 190 E CB -0.754 28.934 29.700 -0.021 0.000 0.756 190 E HN 0.293 nan 8.360 nan 0.000 0.477 191 I N -0.179 120.370 120.570 -0.035 0.000 2.353 191 I HA -0.196 3.972 4.170 -0.004 0.000 0.248 191 I C 1.868 177.970 176.117 -0.024 0.000 1.119 191 I CA 0.537 61.818 61.300 -0.032 0.000 1.417 191 I CB -0.069 37.926 38.000 -0.009 0.000 1.078 191 I HN 0.029 nan 8.210 nan 0.000 0.421 192 V N 0.729 120.637 119.914 -0.010 0.000 2.295 192 V HA -0.313 3.805 4.120 -0.004 0.000 0.246 192 V C 2.153 178.264 176.094 0.029 0.000 1.049 192 V CA 2.170 64.477 62.300 0.011 0.000 1.024 192 V CB -0.593 31.242 31.823 0.020 0.000 0.648 192 V HN 0.373 nan 8.190 nan 0.000 0.447 193 D N -0.128 120.296 120.400 0.039 0.000 2.123 193 D HA -0.158 4.479 4.640 -0.004 0.000 0.196 193 D C 2.282 178.577 176.300 -0.007 0.000 0.992 193 D CA 1.900 55.960 54.000 0.100 0.000 0.833 193 D CB -0.193 40.673 40.800 0.109 0.000 0.954 193 D HN 0.400 nan 8.370 nan 0.000 0.455 194 T N -0.305 114.215 114.554 -0.057 0.000 2.746 194 T HA -0.134 4.214 4.350 -0.004 0.000 0.267 194 T C 1.917 176.589 174.700 -0.047 0.000 1.039 194 T CA 1.512 63.558 62.100 -0.090 0.000 1.142 194 T CB -0.452 68.335 68.868 -0.136 0.000 0.866 194 T HN 0.224 nan 8.240 nan 0.000 0.444 195 A N 2.398 125.193 122.820 -0.043 0.000 1.902 195 A HA -0.159 4.159 4.320 -0.004 0.000 0.217 195 A C 2.230 179.783 177.584 -0.052 0.000 1.181 195 A CA 1.572 53.586 52.037 -0.038 0.000 0.623 195 A CB -0.637 18.351 19.000 -0.021 0.000 0.818 195 A HN 0.385 nan 8.150 nan 0.000 0.443 196 N N -1.025 117.656 118.700 -0.031 0.000 2.244 196 N HA -0.117 4.621 4.740 -0.004 0.000 0.183 196 N C 1.338 176.741 175.510 -0.178 0.000 1.016 196 N CA 1.398 54.447 53.050 -0.000 0.000 0.866 196 N CB -0.593 38.006 38.487 0.187 0.000 0.980 196 N HN 0.589 nan 8.380 nan 0.000 0.430 197 F N 1.499 121.026 119.950 -0.704 0.000 2.113 197 F HA 0.007 4.532 4.527 -0.004 0.000 0.297 197 F C 1.961 177.551 175.800 -0.350 0.000 1.103 197 F CA 0.945 58.418 58.000 -0.877 0.000 1.248 197 F CB -0.362 38.078 39.000 -0.934 0.000 0.999 197 F HN -0.082 nan 8.300 nan 0.000 0.475 198 L N 0.103 121.126 121.223 -0.332 0.000 2.012 198 L HA -0.251 4.086 4.340 -0.004 0.000 0.210 198 L C 2.546 179.248 176.870 -0.278 0.000 1.073 198 L CA 1.623 56.263 54.840 -0.332 0.000 0.748 198 L CB -0.744 41.235 42.059 -0.132 0.000 0.891 198 L HN 0.204 nan 8.230 nan 0.000 0.431 199 I N -0.550 119.913 120.570 -0.180 0.000 2.208 199 I HA -0.312 3.856 4.170 -0.004 0.000 0.245 199 I C 2.472 178.510 176.117 -0.132 0.000 1.097 199 I CA 1.565 62.795 61.300 -0.118 0.000 1.363 199 I CB -0.485 37.481 38.000 -0.057 0.000 1.051 199 I HN 0.264 nan 8.210 nan 0.000 0.413 200 T N 1.214 115.672 114.554 -0.160 0.000 2.778 200 T HA -0.152 4.196 4.350 -0.004 0.000 0.269 200 T C 1.734 176.322 174.700 -0.187 0.000 1.050 200 T CA 1.224 63.249 62.100 -0.126 0.000 1.137 200 T CB -0.242 68.589 68.868 -0.062 0.000 0.860 200 T HN 0.297 nan 8.240 nan 0.000 0.468 201 L N -0.165 120.869 121.223 -0.315 0.000 2.554 201 L HA 0.254 4.592 4.340 -0.004 0.000 0.226 201 L C 1.883 178.655 176.870 -0.163 0.000 1.137 201 L CA 0.519 55.197 54.840 -0.271 0.000 0.863 201 L CB -0.137 41.691 42.059 -0.385 0.000 0.985 201 L HN 0.497 nan 8.230 nan 0.000 0.451 202 G N -0.482 108.235 108.800 -0.138 0.000 2.159 202 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.170 202 G HA3 -0.123 3.835 3.960 -0.004 0.000 0.170 202 G C 0.248 175.097 174.900 -0.085 0.000 1.007 202 G CA -0.207 44.837 45.100 -0.092 0.000 0.672 202 G HN 0.395 nan 8.290 nan 0.000 0.507 203 A N -0.032 122.726 122.820 -0.104 0.000 2.313 203 A HA 0.744 5.062 4.320 -0.004 0.000 0.261 203 A C 0.403 177.951 177.584 -0.061 0.000 1.090 203 A CA 0.082 52.070 52.037 -0.082 0.000 0.807 203 A CB 0.504 19.448 19.000 -0.095 0.000 1.055 203 A HN 0.347 nan 8.150 nan 0.000 0.492 204 K N 1.004 121.377 120.400 -0.046 0.000 2.464 204 K HA 0.569 4.887 4.320 -0.004 0.000 0.252 204 K C -1.538 175.046 176.600 -0.027 0.000 1.000 204 K CA 0.319 56.586 56.287 -0.033 0.000 0.951 204 K CB 1.052 33.536 32.500 -0.027 0.000 1.183 204 K HN 0.572 nan 8.250 nan 0.000 0.445 205 I N 1.521 122.076 120.570 -0.025 0.000 2.647 205 I HA 0.310 4.477 4.170 -0.004 0.000 0.295 205 I C -0.423 175.689 176.117 -0.010 0.000 1.078 205 I CA -0.658 60.631 61.300 -0.018 0.000 1.048 205 I CB 2.330 40.316 38.000 -0.023 0.000 1.239 205 I HN 0.523 nan 8.210 nan 0.000 0.421 206 S N 2.457 118.154 115.700 -0.004 0.000 2.546 206 S HA 0.827 5.295 4.470 -0.004 0.000 0.274 206 S C 0.169 174.772 174.600 0.006 0.000 1.121 206 S CA -0.002 58.199 58.200 0.001 0.000 0.887 206 S CB 2.051 65.251 63.200 0.000 0.000 1.094 206 S HN 1.334 nan 8.310 nan 0.000 0.474 207 G N 0.993 109.798 108.800 0.009 0.000 2.176 207 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.232 207 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.232 207 G C 0.103 175.012 174.900 0.015 0.000 0.986 207 G CA -0.002 45.105 45.100 0.013 0.000 0.643 207 G HN 1.288 nan 8.290 nan 0.000 0.522 208 Q N 0.473 120.281 119.800 0.013 0.000 2.269 208 Q HA 0.366 4.704 4.340 -0.004 0.000 0.300 208 Q C 1.190 177.205 176.000 0.024 0.000 1.070 208 Q CA 1.225 57.037 55.803 0.015 0.000 0.957 208 Q CB 0.752 29.496 28.738 0.010 0.000 1.131 208 Q HN 1.878 nan 8.270 nan 0.000 0.377 209 G N 2.416 111.234 108.800 0.031 0.000 2.234 209 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.235 209 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.235 209 G C 0.269 175.197 174.900 0.047 0.000 0.997 209 G CA 0.359 45.488 45.100 0.048 0.000 0.623 209 G HN 1.159 nan 8.290 nan 0.000 0.514 210 T N -1.585 112.989 114.554 0.032 0.000 2.922 210 T HA 0.562 4.909 4.350 -0.004 0.000 0.281 210 T C 1.014 175.728 174.700 0.024 0.000 1.005 210 T CA 0.681 62.797 62.100 0.026 0.000 0.982 210 T CB 1.660 70.540 68.868 0.020 0.000 1.158 210 T HN 0.217 nan 8.240 nan 0.000 0.566 211 D N -0.903 119.509 120.400 0.020 0.000 2.347 211 D HA -0.009 4.629 4.640 -0.004 0.000 0.215 211 D C 0.793 177.104 176.300 0.018 0.000 0.976 211 D CA 0.225 54.235 54.000 0.017 0.000 0.884 211 D CB -0.134 40.673 40.800 0.013 0.000 0.915 211 D HN 0.702 nan 8.370 nan 0.000 0.526 212 R N 0.661 121.174 120.500 0.022 0.000 2.451 212 R HA 0.497 4.835 4.340 -0.004 0.000 0.307 212 R C -1.339 174.976 176.300 0.025 0.000 0.965 212 R CA -0.662 55.456 56.100 0.029 0.000 0.865 212 R CB 0.745 31.069 30.300 0.039 0.000 1.174 212 R HN -0.017 nan 8.270 nan 0.000 0.455 213 I N 4.596 125.181 120.570 0.024 0.000 2.354 213 I HA 0.337 4.505 4.170 -0.004 0.000 0.292 213 I C -0.518 175.613 176.117 0.022 0.000 0.989 213 I CA -1.359 59.952 61.300 0.018 0.000 1.188 213 I CB 2.070 40.077 38.000 0.010 0.000 1.342 213 I HN 0.367 nan 8.210 nan 0.000 0.457 214 V N 7.544 127.467 119.914 0.015 0.000 2.384 214 V HA 0.431 4.548 4.120 -0.004 0.000 0.287 214 V C -0.231 175.865 176.094 0.004 0.000 1.020 214 V CA -0.436 61.872 62.300 0.013 0.000 0.850 214 V CB 1.644 33.471 31.823 0.008 0.000 0.987 214 V HN 0.431 nan 8.190 nan 0.000 0.436 215 I N 3.995 124.567 120.570 0.004 0.000 2.389 215 I HA 0.436 4.604 4.170 -0.004 0.000 0.288 215 I C -0.129 175.985 176.117 -0.006 0.000 0.999 215 I CA -0.437 60.861 61.300 -0.005 0.000 1.129 215 I CB 1.866 39.863 38.000 -0.005 0.000 1.288 215 I HN 0.616 nan 8.210 nan 0.000 0.444 216 E N 4.662 124.854 120.200 -0.013 0.000 2.081 216 E HA 0.552 4.900 4.350 -0.004 0.000 0.276 216 E C 0.245 176.834 176.600 -0.019 0.000 0.950 216 E CA -0.483 55.908 56.400 -0.014 0.000 0.776 216 E CB 0.993 30.683 29.700 -0.016 0.000 1.094 216 E HN 0.760 nan 8.360 nan 0.000 0.402 217 G N 2.941 111.731 108.800 -0.017 0.000 2.353 217 G HA2 0.337 4.295 3.960 -0.004 0.000 0.239 217 G HA3 0.337 4.295 3.960 -0.004 0.000 0.239 217 G C -0.053 174.832 174.900 -0.025 0.000 1.295 217 G CA 0.178 45.266 45.100 -0.021 0.000 0.884 217 G HN 0.579 nan 8.290 nan 0.000 0.537 218 V N -0.150 119.745 119.914 -0.032 0.000 3.113 218 V HA 0.687 4.805 4.120 -0.004 0.000 0.316 218 V C 0.887 176.958 176.094 -0.038 0.000 1.125 218 V CA -0.185 62.094 62.300 -0.035 0.000 1.026 218 V CB 2.084 33.883 31.823 -0.040 0.000 1.080 218 V HN 0.886 nan 8.190 nan 0.000 0.444 219 E N 1.298 121.475 120.200 -0.038 0.000 2.400 219 E HA 0.186 4.534 4.350 -0.004 0.000 0.195 219 E C 0.600 177.169 176.600 -0.052 0.000 1.012 219 E CA 0.022 56.397 56.400 -0.042 0.000 0.875 219 E CB 0.340 30.018 29.700 -0.035 0.000 0.859 219 E HN 0.820 nan 8.360 nan 0.000 0.498 220 R N 0.020 120.489 120.500 -0.052 0.000 2.664 220 R HA 0.435 4.773 4.340 -0.004 0.000 0.266 220 R C -1.822 174.442 176.300 -0.060 0.000 1.046 220 R CA -0.826 55.238 56.100 -0.060 0.000 0.885 220 R CB 0.814 31.081 30.300 -0.056 0.000 1.254 220 R HN 0.022 nan 8.270 nan 0.000 0.465 221 L N 1.245 122.429 121.223 -0.066 0.000 2.342 221 L HA 0.647 4.985 4.340 -0.004 0.000 0.271 221 L C 0.770 177.600 176.870 -0.065 0.000 1.008 221 L CA -0.590 54.205 54.840 -0.076 0.000 0.818 221 L CB 2.156 44.160 42.059 -0.091 0.000 1.296 221 L HN 0.982 nan 8.230 nan 0.000 0.427 222 G N 0.455 109.211 108.800 -0.074 0.000 2.882 222 G HA2 0.663 4.621 3.960 -0.004 0.000 0.164 222 G HA3 0.663 4.621 3.960 -0.004 0.000 0.164 222 G C -0.152 174.717 174.900 -0.052 0.000 1.429 222 G CA 0.129 45.197 45.100 -0.052 0.000 1.059 222 G HN 0.742 nan 8.290 nan 0.000 0.581 223 G N -2.825 105.954 108.800 -0.035 0.000 3.209 223 G HA2 0.744 4.702 3.960 -0.004 0.000 0.236 223 G HA3 0.744 4.702 3.960 -0.004 0.000 0.236 223 G C -0.182 174.709 174.900 -0.015 0.000 1.329 223 G CA 0.028 45.121 45.100 -0.011 0.000 1.015 223 G HN 1.844 nan 8.290 nan 0.000 0.571 224 G N -2.759 106.065 108.800 0.040 0.000 2.352 224 G HA2 0.483 4.441 3.960 -0.004 0.000 0.283 224 G HA3 0.483 4.441 3.960 -0.004 0.000 0.283 224 G C -2.001 172.978 174.900 0.132 0.000 1.308 224 G CA 0.086 45.221 45.100 0.060 0.000 0.892 224 G HN 1.311 nan 8.290 nan 0.000 0.504 225 V N 0.323 120.325 119.914 0.148 0.000 2.656 225 V HA 0.767 4.885 4.120 -0.004 0.000 0.307 225 V C -1.251 175.000 176.094 0.262 0.000 1.051 225 V CA -0.580 61.829 62.300 0.183 0.000 0.893 225 V CB 1.658 33.550 31.823 0.115 0.000 0.999 225 V HN 0.973 nan 8.190 nan 0.000 0.426 226 Y N 3.861 124.242 120.300 0.136 0.000 2.470 226 Y HA 0.593 5.141 4.550 -0.004 0.000 0.341 226 Y C -0.311 175.625 175.900 0.060 0.000 1.021 226 Y CA -0.787 57.396 58.100 0.138 0.000 1.025 226 Y CB 1.707 40.356 38.460 0.316 0.000 1.266 226 Y HN 0.612 nan 8.280 nan 0.000 0.448 227 R N 4.998 125.229 120.500 -0.449 0.000 2.294 227 R HA 0.621 4.959 4.340 -0.004 0.000 0.319 227 R C -1.478 174.655 176.300 -0.278 0.000 0.984 227 R CA -0.570 55.366 56.100 -0.274 0.000 0.861 227 R CB 1.010 31.176 30.300 -0.225 0.000 1.104 227 R HN 0.602 nan 8.270 nan 0.000 0.451 228 V N 6.477 126.365 119.914 -0.044 0.000 2.637 228 V HA 0.061 4.179 4.120 -0.004 0.000 0.296 228 V C 0.969 177.056 176.094 -0.011 0.000 1.046 228 V CA -0.316 62.004 62.300 0.033 0.000 1.066 228 V CB 0.853 32.688 31.823 0.020 0.000 0.968 228 V HN 0.692 nan 8.190 nan 0.000 0.483 229 L N 5.277 126.510 121.223 0.017 0.000 2.474 229 L HA 0.493 4.830 4.340 -0.004 0.000 0.259 229 L C -2.355 174.514 176.870 -0.002 0.000 1.232 229 L CA -1.424 53.415 54.840 -0.002 0.000 0.821 229 L CB -0.162 41.904 42.059 0.012 0.000 1.108 229 L HN 0.350 nan 8.230 nan 0.000 0.495 230 P HA 0.049 nan 4.420 nan 0.000 0.272 230 P C -1.224 176.082 177.300 0.010 0.000 1.223 230 P CA -0.105 63.001 63.100 0.010 0.000 0.784 230 P CB 0.393 32.103 31.700 0.017 0.000 0.923 231 D N 2.251 122.664 120.400 0.021 0.000 2.344 231 D HA 0.002 4.640 4.640 -0.004 0.000 0.253 231 D C 1.353 177.670 176.300 0.029 0.000 1.255 231 D CA -0.073 53.937 54.000 0.015 0.000 0.894 231 D CB 0.596 41.406 40.800 0.017 0.000 1.067 231 D HN 0.340 nan 8.370 nan 0.000 0.492 232 R N 3.903 124.406 120.500 0.005 0.000 2.115 232 R HA -0.112 4.226 4.340 -0.004 0.000 0.230 232 R C 1.481 177.792 176.300 0.019 0.000 1.111 232 R CA 0.538 56.644 56.100 0.009 0.000 0.976 232 R CB -0.162 30.126 30.300 -0.021 0.000 0.870 232 R HN 0.343 nan 8.270 nan 0.000 0.445 233 I N 1.919 122.490 120.570 0.001 0.000 2.252 233 I HA -0.158 4.010 4.170 -0.004 0.000 0.245 233 I C 2.524 178.689 176.117 0.079 0.000 1.102 233 I CA 1.317 62.623 61.300 0.010 0.000 1.385 233 I CB -1.242 36.736 38.000 -0.036 0.000 1.064 233 I HN 0.357 nan 8.210 nan 0.000 0.414 234 E N 0.848 121.110 120.200 0.105 0.000 2.077 234 E HA -0.195 4.153 4.350 -0.004 0.000 0.193 234 E C 2.049 178.805 176.600 0.259 0.000 0.989 234 E CA 1.961 58.503 56.400 0.236 0.000 0.800 234 E CB 0.163 30.036 29.700 0.288 0.000 0.746 234 E HN 0.417 nan 8.360 nan 0.000 0.452 235 T N -0.221 114.455 114.554 0.204 0.000 2.684 235 T HA -0.150 4.198 4.350 -0.004 0.000 0.267 235 T C 1.746 176.546 174.700 0.167 0.000 1.036 235 T CA 1.289 63.509 62.100 0.201 0.000 1.148 235 T CB -0.698 68.244 68.868 0.123 0.000 0.863 235 T HN 0.403 nan 8.240 nan 0.000 0.436 236 G N 1.078 109.943 108.800 0.108 0.000 2.418 236 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.217 236 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.217 236 G C 1.724 176.660 174.900 0.060 0.000 1.158 236 G CA 1.462 46.620 45.100 0.097 0.000 0.771 236 G HN 0.467 nan 8.290 nan 0.000 0.545 237 T N 1.041 115.596 114.554 0.002 0.000 2.746 237 T HA -0.081 4.267 4.350 -0.004 0.000 0.267 237 T C 2.030 176.585 174.700 -0.241 0.000 1.039 237 T CA 1.110 63.114 62.100 -0.160 0.000 1.142 237 T CB -0.295 68.411 68.868 -0.271 0.000 0.866 237 T HN 0.225 nan 8.240 nan 0.000 0.444 238 F N 0.882 120.838 119.950 0.010 0.000 2.234 238 F HA 0.207 4.732 4.527 -0.004 0.000 0.296 238 F C 2.090 177.880 175.800 -0.016 0.000 1.089 238 F CA 0.243 58.236 58.000 -0.012 0.000 1.343 238 F CB -0.756 38.247 39.000 0.004 0.000 1.040 238 F HN 0.062 nan 8.300 nan 0.000 0.498 239 L N -0.797 120.525 121.223 0.164 0.000 2.042 239 L HA -0.233 4.105 4.340 -0.004 0.000 0.210 239 L C 2.373 179.249 176.870 0.011 0.000 1.076 239 L CA 0.857 55.751 54.840 0.090 0.000 0.749 239 L CB -0.843 41.274 42.059 0.097 0.000 0.893 239 L HN -0.029 nan 8.230 nan 0.000 0.432 240 V N -0.177 119.709 119.914 -0.046 0.000 2.427 240 V HA -0.256 3.862 4.120 -0.004 0.000 0.248 240 V C 2.724 178.749 176.094 -0.115 0.000 1.051 240 V CA 1.604 63.809 62.300 -0.158 0.000 1.048 240 V CB -0.663 31.010 31.823 -0.251 0.000 0.666 240 V HN 0.479 nan 8.190 nan 0.000 0.456 241 A N 0.093 122.869 122.820 -0.073 0.000 1.917 241 A HA -0.213 4.105 4.320 -0.004 0.000 0.219 241 A C 2.419 179.991 177.584 -0.019 0.000 1.182 241 A CA 2.382 54.392 52.037 -0.045 0.000 0.633 241 A CB -0.786 18.217 19.000 0.006 0.000 0.819 241 A HN 0.582 nan 8.150 nan 0.000 0.448 242 A N -0.326 122.497 122.820 0.005 0.000 1.873 242 A HA 0.208 4.526 4.320 -0.004 0.000 0.215 242 A C 2.515 180.081 177.584 -0.029 0.000 1.186 242 A CA 2.019 54.053 52.037 -0.005 0.000 0.616 242 A CB -1.081 17.924 19.000 0.009 0.000 0.823 242 A HN 1.148 nan 8.150 nan 0.000 0.442 243 A N 0.361 123.154 122.820 -0.043 0.000 2.019 243 A HA -0.067 4.250 4.320 -0.004 0.000 0.219 243 A C 2.045 179.594 177.584 -0.059 0.000 1.164 243 A CA 1.553 53.557 52.037 -0.054 0.000 0.644 243 A CB -0.780 18.173 19.000 -0.078 0.000 0.805 243 A HN 0.987 nan 8.150 nan 0.000 0.449 244 I N -3.018 117.511 120.570 -0.069 0.000 3.427 244 I HA 0.063 4.230 4.170 -0.004 0.000 0.288 244 I C 1.657 177.749 176.117 -0.041 0.000 1.249 244 I CA 1.176 62.439 61.300 -0.061 0.000 1.421 244 I CB 0.041 37.995 38.000 -0.077 0.000 1.086 244 I HN 0.210 nan 8.210 nan 0.000 0.448 245 S N 0.810 116.488 115.700 -0.036 0.000 2.577 245 S HA 0.279 4.747 4.470 -0.004 0.000 0.219 245 S C 0.882 175.470 174.600 -0.021 0.000 0.962 245 S CA -0.531 57.653 58.200 -0.027 0.000 0.921 245 S CB -0.325 62.859 63.200 -0.025 0.000 0.789 245 S HN 0.566 nan 8.310 nan 0.000 0.497 246 R N 0.118 120.605 120.500 -0.021 0.000 3.525 246 R HA -0.126 4.212 4.340 -0.004 0.000 0.276 246 R C 0.660 176.947 176.300 -0.021 0.000 1.116 246 R CA 0.397 56.487 56.100 -0.016 0.000 0.745 246 R CB -2.391 27.906 30.300 -0.005 0.000 1.185 246 R HN 0.628 nan 8.270 nan 0.000 0.454 247 G N 0.725 109.508 108.800 -0.028 0.000 2.857 247 G HA2 0.655 4.612 3.960 -0.004 0.000 0.217 247 G HA3 0.655 4.612 3.960 -0.004 0.000 0.217 247 G C -0.620 174.252 174.900 -0.047 0.000 1.357 247 G CA -0.407 44.674 45.100 -0.031 0.000 1.033 247 G HN 0.154 nan 8.290 nan 0.000 0.571 248 K N -1.501 118.874 120.400 -0.041 0.000 2.543 248 K HA 0.706 5.023 4.320 -0.004 0.000 0.255 248 K C -1.931 174.651 176.600 -0.030 0.000 0.934 248 K CA -0.782 55.475 56.287 -0.051 0.000 0.810 248 K CB 2.427 34.886 32.500 -0.069 0.000 1.315 248 K HN 0.516 nan 8.250 nan 0.000 0.433 249 I N 3.085 123.646 120.570 -0.015 0.000 2.827 249 I HA 0.452 4.620 4.170 -0.004 0.000 0.298 249 I C -1.608 174.519 176.117 0.016 0.000 1.235 249 I CA -1.329 59.969 61.300 -0.004 0.000 1.021 249 I CB 1.958 39.969 38.000 0.018 0.000 1.259 249 I HN 0.670 nan 8.210 nan 0.000 0.427 250 I N 5.538 126.107 120.570 -0.001 0.000 2.406 250 I HA 0.325 4.493 4.170 -0.004 0.000 0.290 250 I C -0.639 175.498 176.117 0.033 0.000 0.999 250 I CA -0.542 60.776 61.300 0.029 0.000 1.124 250 I CB 1.264 39.237 38.000 -0.044 0.000 1.289 250 I HN 0.473 nan 8.210 nan 0.000 0.441 251 C N 6.413 125.774 119.300 0.100 0.000 2.273 251 C HA 0.532 4.990 4.460 -0.004 0.000 0.328 251 C C 0.671 175.734 174.990 0.120 0.000 1.275 251 C CA -0.723 58.342 59.018 0.079 0.000 1.704 251 C CB 0.481 28.282 27.740 0.102 0.000 2.326 251 C HN 0.607 nan 8.230 nan 0.000 0.517 252 R N 2.630 123.167 120.500 0.063 0.000 2.598 252 R HA 0.333 4.671 4.340 -0.004 0.000 0.279 252 R C 0.066 176.404 176.300 0.064 0.000 0.984 252 R CA -0.461 55.687 56.100 0.080 0.000 0.999 252 R CB 0.537 30.852 30.300 0.024 0.000 1.114 252 R HN 0.793 nan 8.270 nan 0.000 0.493 253 N N -0.939 117.807 118.700 0.075 0.000 2.756 253 N HA -0.181 4.556 4.740 -0.004 0.000 0.248 253 N C -1.094 174.444 175.510 0.047 0.000 1.062 253 N CA 1.099 54.179 53.050 0.049 0.000 0.696 253 N CB -0.960 37.543 38.487 0.026 0.000 0.946 253 N HN 0.748 nan 8.380 nan 0.000 0.548 254 A N -0.106 122.750 122.820 0.059 0.000 2.282 254 A HA 0.737 5.055 4.320 -0.004 0.000 0.324 254 A C 0.219 177.810 177.584 0.011 0.000 1.119 254 A CA -0.438 51.624 52.037 0.042 0.000 0.880 254 A CB 1.248 20.282 19.000 0.057 0.000 1.294 254 A HN 0.223 nan 8.150 nan 0.000 0.493 255 Q N 0.361 120.161 119.800 0.001 0.000 2.932 255 Q HA 0.321 4.659 4.340 -0.004 0.000 0.248 255 Q C -2.289 173.698 176.000 -0.022 0.000 0.982 255 Q CA -1.743 54.050 55.803 -0.017 0.000 0.730 255 Q CB 1.182 29.914 28.738 -0.010 0.000 1.249 255 Q HN 0.420 nan 8.270 nan 0.000 0.476 256 P HA -0.202 nan 4.420 nan 0.000 0.216 256 P C 0.595 177.879 177.300 -0.026 0.000 1.150 256 P CA 1.544 64.613 63.100 -0.052 0.000 0.843 256 P CB 0.153 31.783 31.700 -0.117 0.000 0.787 257 D N -2.107 118.279 120.400 -0.022 0.000 2.403 257 D HA -0.109 4.528 4.640 -0.004 0.000 0.227 257 D C 1.229 177.554 176.300 0.042 0.000 0.995 257 D CA 1.170 55.171 54.000 0.002 0.000 0.928 257 D CB -1.433 39.367 40.800 0.001 0.000 0.887 257 D HN 0.080 nan 8.370 nan 0.000 0.529 258 T N -0.592 113.985 114.554 0.038 0.000 3.081 258 T HA 0.244 4.592 4.350 -0.004 0.000 0.250 258 T C 1.066 175.821 174.700 0.092 0.000 1.100 258 T CA -0.005 62.133 62.100 0.063 0.000 1.038 258 T CB 0.092 68.963 68.868 0.005 0.000 0.962 258 T HN 0.152 nan 8.240 nan 0.000 0.516 259 L N 0.461 121.716 121.223 0.054 0.000 3.289 259 L HA 0.288 4.626 4.340 -0.004 0.000 0.291 259 L C 0.907 177.789 176.870 0.021 0.000 1.279 259 L CA -0.200 54.659 54.840 0.033 0.000 1.025 259 L CB 0.601 42.674 42.059 0.023 0.000 1.413 259 L HN -0.038 nan 8.230 nan 0.000 0.593 260 D N 1.523 121.935 120.400 0.020 0.000 2.103 260 D HA -0.230 4.408 4.640 -0.004 0.000 0.190 260 D C 2.162 178.465 176.300 0.006 0.000 0.997 260 D CA 1.834 55.835 54.000 0.002 0.000 0.833 260 D CB 0.169 40.960 40.800 -0.016 0.000 0.961 260 D HN 0.386 nan 8.370 nan 0.000 0.447 261 A N 0.657 123.473 122.820 -0.007 0.000 1.883 261 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 261 A C 2.614 180.230 177.584 0.054 0.000 1.186 261 A CA 1.682 53.731 52.037 0.021 0.000 0.624 261 A CB -0.887 18.127 19.000 0.024 0.000 0.822 261 A HN 0.168 nan 8.150 nan 0.000 0.444 262 V N 0.154 120.060 119.914 -0.014 0.000 2.343 262 V HA -0.249 3.869 4.120 -0.004 0.000 0.247 262 V C 2.567 178.751 176.094 0.152 0.000 1.051 262 V CA 1.938 64.246 62.300 0.014 0.000 1.036 262 V CB -0.706 31.089 31.823 -0.047 0.000 0.654 262 V HN 0.569 nan 8.190 nan 0.000 0.451 263 L N -0.051 121.231 121.223 0.098 0.000 2.093 263 L HA -0.135 4.203 4.340 -0.004 0.000 0.208 263 L C 2.741 179.672 176.870 0.101 0.000 1.085 263 L CA 1.508 56.409 54.840 0.102 0.000 0.755 263 L CB -0.869 41.223 42.059 0.056 0.000 0.904 263 L HN 0.366 nan 8.230 nan 0.000 0.435 264 A N 0.040 122.905 122.820 0.075 0.000 1.902 264 A HA -0.232 4.085 4.320 -0.004 0.000 0.217 264 A C 2.298 179.930 177.584 0.081 0.000 1.181 264 A CA 1.780 53.853 52.037 0.061 0.000 0.623 264 A CB -0.340 18.681 19.000 0.035 0.000 0.818 264 A HN 0.163 nan 8.150 nan 0.000 0.443 265 K N -0.259 120.205 120.400 0.106 0.000 2.097 265 K HA 0.093 4.411 4.320 -0.004 0.000 0.205 265 K C 1.751 178.505 176.600 0.257 0.000 1.050 265 K CA 0.920 57.280 56.287 0.122 0.000 0.938 265 K CB -0.463 32.044 32.500 0.012 0.000 0.718 265 K HN 0.506 nan 8.250 nan 0.000 0.442 266 L N -0.009 121.402 121.223 0.313 0.000 2.046 266 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 266 L C 2.308 179.263 176.870 0.142 0.000 1.077 266 L CA 1.296 56.289 54.840 0.255 0.000 0.747 266 L CB -0.278 41.913 42.059 0.220 0.000 0.896 266 L HN 0.137 nan 8.230 nan 0.000 0.432 267 R N -0.015 120.553 120.500 0.114 0.000 2.091 267 R HA -0.177 4.161 4.340 -0.004 0.000 0.238 267 R C 1.841 178.183 176.300 0.071 0.000 1.136 267 R CA 1.658 57.806 56.100 0.081 0.000 0.959 267 R CB -0.493 29.846 30.300 0.065 0.000 0.856 267 R HN 0.359 nan 8.270 nan 0.000 0.437 268 D N 0.497 120.939 120.400 0.071 0.000 2.218 268 D HA -0.112 4.525 4.640 -0.004 0.000 0.204 268 D C 1.508 177.842 176.300 0.056 0.000 0.976 268 D CA 1.299 55.329 54.000 0.050 0.000 0.853 268 D CB -0.111 40.708 40.800 0.032 0.000 0.939 268 D HN 0.282 nan 8.370 nan 0.000 0.481 269 A N -0.429 122.442 122.820 0.084 0.000 2.208 269 A HA 0.396 4.714 4.320 -0.004 0.000 0.209 269 A C 1.721 179.337 177.584 0.052 0.000 1.161 269 A CA 1.114 53.193 52.037 0.071 0.000 0.782 269 A CB -0.053 19.000 19.000 0.089 0.000 0.816 269 A HN 0.263 nan 8.150 nan 0.000 0.477 270 G N -2.383 106.452 108.800 0.058 0.000 2.138 270 G HA2 0.206 4.164 3.960 -0.004 0.000 0.193 270 G HA3 0.206 4.164 3.960 -0.004 0.000 0.193 270 G C 0.238 175.178 174.900 0.066 0.000 0.998 270 G CA 0.098 45.233 45.100 0.058 0.000 0.668 270 G HN 1.424 nan 8.290 nan 0.000 0.516 271 A N -0.148 122.709 122.820 0.063 0.000 2.302 271 A HA 0.642 4.960 4.320 -0.004 0.000 0.285 271 A C -0.018 177.607 177.584 0.070 0.000 1.105 271 A CA 0.225 52.294 52.037 0.053 0.000 0.816 271 A CB 0.848 19.874 19.000 0.044 0.000 1.067 271 A HN 0.431 nan 8.150 nan 0.000 0.489 272 D N 1.452 121.887 120.400 0.059 0.000 2.412 272 D HA 0.491 5.129 4.640 -0.004 0.000 0.224 272 D C -0.803 175.537 176.300 0.067 0.000 1.093 272 D CA 0.108 54.163 54.000 0.091 0.000 0.850 272 D CB 0.082 40.985 40.800 0.171 0.000 1.046 272 D HN 0.340 nan 8.370 nan 0.000 0.507 273 I N 3.057 123.673 120.570 0.078 0.000 2.465 273 I HA 0.332 4.500 4.170 -0.004 0.000 0.291 273 I C 0.202 176.369 176.117 0.082 0.000 1.014 273 I CA -0.731 60.616 61.300 0.078 0.000 1.093 273 I CB 1.832 39.871 38.000 0.065 0.000 1.267 273 I HN 0.209 nan 8.210 nan 0.000 0.431 274 E N 5.170 125.441 120.200 0.119 0.000 2.288 274 E HA 0.639 4.986 4.350 -0.004 0.000 0.268 274 E C -1.317 175.243 176.600 -0.067 0.000 0.885 274 E CA -0.851 55.608 56.400 0.098 0.000 0.767 274 E CB 3.440 33.293 29.700 0.255 0.000 1.220 274 E HN 0.405 nan 8.360 nan 0.000 0.427 275 V N -1.174 118.532 119.914 -0.346 0.000 2.735 275 V HA 0.892 5.010 4.120 -0.004 0.000 0.310 275 V C 0.054 175.409 176.094 -1.231 0.000 1.061 275 V CA -0.477 61.383 62.300 -0.734 0.000 0.913 275 V CB 1.459 33.057 31.823 -0.375 0.000 1.005 275 V HN 0.746 nan 8.190 nan 0.000 0.428 276 G N 1.476 109.045 108.800 -2.051 0.000 2.857 276 G HA2 0.437 4.395 3.960 -0.004 0.000 0.217 276 G HA3 0.437 4.395 3.960 -0.004 0.000 0.217 276 G C 0.160 174.645 174.900 -0.692 0.000 1.357 276 G CA 0.203 44.394 45.100 -1.515 0.000 1.033 276 G HN 0.854 nan 8.290 nan 0.000 0.571 277 E N -0.649 119.349 120.200 -0.336 0.000 2.318 277 E HA -0.023 4.324 4.350 -0.004 0.000 0.193 277 E C 0.232 176.763 176.600 -0.115 0.000 0.998 277 E CA 1.045 57.350 56.400 -0.158 0.000 0.859 277 E CB 0.304 29.977 29.700 -0.046 0.000 0.812 277 E HN 0.514 nan 8.360 nan 0.000 0.492 278 D N -0.707 119.643 120.400 -0.082 0.000 2.740 278 D HA -0.001 4.637 4.640 -0.004 0.000 0.305 278 D C -0.336 176.041 176.300 0.129 0.000 1.583 278 D CA -0.464 53.548 54.000 0.020 0.000 0.790 278 D CB -0.892 39.949 40.800 0.069 0.000 1.187 278 D HN 0.163 nan 8.370 nan 0.000 0.447 279 W N 0.258 121.560 121.300 0.003 0.000 3.083 279 W HA 0.713 5.371 4.660 -0.004 0.000 0.333 279 W C -1.894 174.631 176.519 0.010 0.000 1.217 279 W CA -1.348 55.999 57.345 0.003 0.000 1.170 279 W CB 0.597 30.055 29.460 -0.003 0.000 1.437 279 W HN -0.310 nan 8.180 nan 0.000 0.557 280 I N 2.986 123.741 120.570 0.309 0.000 2.582 280 I HA 0.311 4.479 4.170 -0.004 0.000 0.292 280 I C -0.006 176.338 176.117 0.379 0.000 1.066 280 I CA -0.736 60.690 61.300 0.210 0.000 1.053 280 I CB 2.525 40.578 38.000 0.088 0.000 1.241 280 I HN 0.455 nan 8.210 nan 0.000 0.421 281 S N 6.836 122.780 115.700 0.407 0.000 2.532 281 S HA 0.846 5.314 4.470 -0.004 0.000 0.301 281 S C -0.975 173.717 174.600 0.153 0.000 1.083 281 S CA -0.723 57.643 58.200 0.278 0.000 1.025 281 S CB 2.294 65.677 63.200 0.306 0.000 1.056 281 S HN 0.631 nan 8.310 nan 0.000 0.494 282 L N 2.064 123.336 121.223 0.082 0.000 2.438 282 L HA 0.668 5.006 4.340 -0.004 0.000 0.270 282 L C -1.976 174.874 176.870 -0.034 0.000 0.972 282 L CA -0.274 54.586 54.840 0.034 0.000 0.831 282 L CB 1.954 44.037 42.059 0.040 0.000 1.273 282 L HN 0.823 nan 8.230 nan 0.000 0.405 283 D N 4.662 125.000 120.400 -0.104 0.000 2.757 283 D HA 0.322 4.960 4.640 -0.004 0.000 0.249 283 D C 0.284 176.394 176.300 -0.315 0.000 1.168 283 D CA -0.439 53.400 54.000 -0.269 0.000 0.870 283 D CB 1.902 42.421 40.800 -0.468 0.000 1.411 283 D HN 0.471 nan 8.370 nan 0.000 0.525 284 M N 1.508 120.977 119.600 -0.217 0.000 2.541 284 M HA 0.024 4.502 4.480 -0.004 0.000 0.252 284 M C 0.170 176.455 176.300 -0.025 0.000 1.125 284 M CA 0.285 55.527 55.300 -0.097 0.000 1.091 284 M CB -0.700 31.877 32.600 -0.038 0.000 1.420 284 M HN 0.484 nan 8.290 nan 0.000 0.486 285 H N 0.291 119.369 119.070 0.014 0.000 2.713 285 H HA -0.166 4.388 4.556 -0.004 0.000 0.311 285 H C 1.386 176.719 175.328 0.008 0.000 1.175 285 H CA 0.932 56.987 56.048 0.011 0.000 1.143 285 H CB -2.168 27.602 29.762 0.013 0.000 1.434 285 H HN 0.653 nan 8.280 nan 0.000 0.418 286 G N -0.873 107.968 108.800 0.069 0.000 2.189 286 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.267 286 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.267 286 G C 0.476 175.400 174.900 0.041 0.000 0.975 286 G CA 0.777 45.905 45.100 0.047 0.000 0.644 286 G HN 0.387 nan 8.290 nan 0.000 0.537 287 K N 0.515 120.948 120.400 0.054 0.000 2.237 287 K HA 0.370 4.688 4.320 -0.004 0.000 0.270 287 K C 0.763 177.377 176.600 0.025 0.000 1.015 287 K CA -0.691 55.623 56.287 0.044 0.000 0.949 287 K CB 1.032 33.569 32.500 0.061 0.000 0.976 287 K HN 0.495 nan 8.250 nan 0.000 0.472 288 R N 3.155 123.668 120.500 0.021 0.000 2.441 288 R HA 0.172 4.510 4.340 -0.004 0.000 0.284 288 R C -2.024 174.285 176.300 0.015 0.000 1.070 288 R CA -1.199 54.908 56.100 0.012 0.000 1.047 288 R CB 0.420 30.728 30.300 0.013 0.000 1.016 288 R HN 0.335 nan 8.270 nan 0.000 0.477 289 P HA 0.054 nan 4.420 nan 0.000 0.272 289 P C -1.208 176.102 177.300 0.017 0.000 1.223 289 P CA 0.030 63.136 63.100 0.009 0.000 0.784 289 P CB 0.694 32.388 31.700 -0.011 0.000 0.923 290 K N 0.935 121.349 120.400 0.024 0.000 2.130 290 K HA 0.487 4.804 4.320 -0.004 0.000 0.268 290 K C 0.221 176.835 176.600 0.023 0.000 0.983 290 K CA -0.668 55.634 56.287 0.024 0.000 0.893 290 K CB 1.617 34.133 32.500 0.026 0.000 1.066 290 K HN 0.538 nan 8.250 nan 0.000 0.450 291 A N 2.053 124.884 122.820 0.017 0.000 2.561 291 A HA 0.223 4.541 4.320 -0.004 0.000 0.234 291 A C 0.373 177.951 177.584 -0.012 0.000 1.055 291 A CA -0.225 51.815 52.037 0.006 0.000 0.756 291 A CB -0.121 18.881 19.000 0.003 0.000 0.986 291 A HN 0.539 nan 8.150 nan 0.000 0.505 292 V N 0.461 120.359 119.914 -0.025 0.000 3.074 292 V HA 0.644 4.762 4.120 -0.004 0.000 0.314 292 V C -0.418 175.546 176.094 -0.216 0.000 1.117 292 V CA -1.263 60.989 62.300 -0.080 0.000 1.014 292 V CB 1.914 33.730 31.823 -0.012 0.000 1.057 292 V HN 0.870 nan 8.190 nan 0.000 0.438 293 N N 0.372 118.866 118.700 -0.343 0.000 2.372 293 N HA 0.756 5.494 4.740 -0.004 0.000 0.291 293 N C -1.318 173.883 175.510 -0.514 0.000 1.024 293 N CA -0.552 52.115 53.050 -0.639 0.000 0.873 293 N CB 2.229 40.148 38.487 -0.947 0.000 1.206 293 N HN 0.617 nan 8.380 nan 0.000 0.486 294 V N 1.726 121.334 119.914 -0.511 0.000 2.789 294 V HA 0.497 4.614 4.120 -0.004 0.000 0.311 294 V C -0.384 175.528 176.094 -0.302 0.000 1.073 294 V CA -0.788 61.203 62.300 -0.514 0.000 0.921 294 V CB 2.115 33.426 31.823 -0.854 0.000 1.009 294 V HN 0.647 nan 8.190 nan 0.000 0.426 295 R N 2.217 122.571 120.500 -0.242 0.000 2.451 295 R HA 0.519 4.856 4.340 -0.004 0.000 0.307 295 R C -0.137 176.147 176.300 -0.027 0.000 0.965 295 R CA -0.271 55.788 56.100 -0.067 0.000 0.865 295 R CB 1.678 31.980 30.300 0.003 0.000 1.174 295 R HN 0.940 nan 8.270 nan 0.000 0.455 296 T N 1.270 115.850 114.554 0.044 0.000 2.918 296 T HA 0.669 5.017 4.350 -0.004 0.000 0.302 296 T C 0.095 174.841 174.700 0.078 0.000 1.045 296 T CA -0.055 62.130 62.100 0.143 0.000 1.114 296 T CB 1.517 70.480 68.868 0.158 0.000 0.965 296 T HN 0.726 nan 8.240 nan 0.000 0.540 297 A N 2.945 125.810 122.820 0.074 0.000 2.515 297 A HA 0.722 5.040 4.320 -0.004 0.000 0.292 297 A C -3.152 174.444 177.584 0.020 0.000 1.065 297 A CA -1.620 50.431 52.037 0.023 0.000 0.641 297 A CB 0.120 19.131 19.000 0.019 0.000 1.306 297 A HN 0.664 nan 8.150 nan 0.000 0.441 298 P HA 0.287 nan 4.420 nan 0.000 0.269 298 P C -0.332 177.000 177.300 0.054 0.000 1.215 298 P CA 0.325 63.440 63.100 0.025 0.000 0.780 298 P CB 0.127 31.834 31.700 0.011 0.000 0.898 299 H N 3.918 122.981 119.070 -0.013 0.000 3.092 299 H HA -0.015 4.538 4.556 -0.004 0.000 0.332 299 H C -1.302 174.022 175.328 -0.006 0.000 1.029 299 H CA -0.372 55.669 56.048 -0.012 0.000 1.376 299 H CB 0.201 29.956 29.762 -0.012 0.000 1.329 299 H HN 0.307 nan 8.280 nan 0.000 0.598 300 P HA 0.188 nan 4.420 nan 0.000 0.254 300 P C -0.529 176.552 177.300 -0.365 0.000 1.494 300 P CA 0.012 62.477 63.100 -1.059 0.000 0.961 300 P CB -0.050 31.153 31.700 -0.828 0.000 1.493 301 A N 0.416 123.144 122.820 -0.153 0.000 2.292 301 A HA 0.272 4.590 4.320 -0.004 0.000 0.265 301 A C -0.218 177.388 177.584 0.036 0.000 1.133 301 A CA -0.466 51.553 52.037 -0.030 0.000 0.807 301 A CB -0.447 18.558 19.000 0.008 0.000 1.102 301 A HN 0.183 nan 8.150 nan 0.000 0.502 302 F N 1.163 121.067 119.950 -0.076 0.000 2.578 302 F HA 0.366 4.891 4.527 -0.003 0.000 0.381 302 F C -1.963 173.811 175.800 -0.043 0.000 1.069 302 F CA -1.851 56.097 58.000 -0.086 0.000 1.231 302 F CB 0.548 39.456 39.000 -0.154 0.000 1.086 302 F HN 0.190 nan 8.300 nan 0.000 0.564 303 P HA 0.073 nan 4.420 nan 0.000 0.285 303 P C 0.429 177.741 177.300 0.020 0.000 1.259 303 P CA -0.226 62.813 63.100 -0.101 0.000 0.794 303 P CB 1.381 32.973 31.700 -0.181 0.000 0.940 304 T N 0.717 115.332 114.554 0.102 0.000 2.803 304 T HA -0.158 4.190 4.350 -0.004 0.000 0.269 304 T C 0.981 175.757 174.700 0.127 0.000 1.052 304 T CA 1.659 63.853 62.100 0.156 0.000 1.136 304 T CB -0.776 68.197 68.868 0.175 0.000 0.864 304 T HN 0.284 nan 8.240 nan 0.000 0.467 305 D N 0.305 120.750 120.400 0.074 0.000 2.378 305 D HA 0.020 4.658 4.640 -0.004 0.000 0.222 305 D C 1.347 177.663 176.300 0.027 0.000 0.980 305 D CA 0.601 54.625 54.000 0.039 0.000 0.907 305 D CB 0.026 40.834 40.800 0.014 0.000 0.899 305 D HN 0.398 nan 8.370 nan 0.000 0.527 306 M N -0.299 119.312 119.600 0.018 0.000 2.313 306 M HA 0.054 4.532 4.480 -0.004 0.000 0.273 306 M C 1.594 178.098 176.300 0.341 0.000 1.049 306 M CA 0.094 55.440 55.300 0.078 0.000 1.004 306 M CB 0.501 32.981 32.600 -0.200 0.000 1.461 306 M HN -0.008 nan 8.290 nan 0.000 0.514 307 Q N 0.979 120.970 119.800 0.318 0.000 2.050 307 Q HA -0.103 4.235 4.340 -0.004 0.000 0.202 307 Q C 1.677 177.809 176.000 0.220 0.000 0.980 307 Q CA 2.112 58.129 55.803 0.358 0.000 0.840 307 Q CB 0.123 29.004 28.738 0.239 0.000 0.898 307 Q HN 0.452 nan 8.270 nan 0.000 0.424 308 A N 0.419 123.212 122.820 -0.045 0.000 1.969 308 A HA -0.204 4.114 4.320 -0.004 0.000 0.218 308 A C 1.970 179.519 177.584 -0.058 0.000 1.169 308 A CA 1.481 53.298 52.037 -0.367 0.000 0.635 308 A CB -0.376 18.066 19.000 -0.931 0.000 0.810 308 A HN 0.453 nan 8.150 nan 0.000 0.445 309 Q N -1.213 118.608 119.800 0.035 0.000 2.084 309 Q HA -0.051 4.287 4.340 -0.004 0.000 0.202 309 Q C 1.537 177.569 176.000 0.053 0.000 0.978 309 Q CA 1.598 57.419 55.803 0.031 0.000 0.844 309 Q CB -0.417 28.339 28.738 0.030 0.000 0.898 309 Q HN 0.699 nan 8.270 nan 0.000 0.426 310 F N -0.209 119.813 119.950 0.121 0.000 2.456 310 F HA -0.059 4.465 4.527 -0.004 0.000 0.298 310 F C 2.060 177.907 175.800 0.077 0.000 1.104 310 F CA 0.979 59.050 58.000 0.120 0.000 1.435 310 F CB -0.109 39.001 39.000 0.183 0.000 1.078 310 F HN 0.010 nan 8.300 nan 0.000 0.546 311 T N 0.486 115.195 114.554 0.258 0.000 2.777 311 T HA -0.185 4.162 4.350 -0.004 0.000 0.266 311 T C 2.020 176.800 174.700 0.134 0.000 1.040 311 T CA 1.249 63.480 62.100 0.219 0.000 1.141 311 T CB -0.496 68.581 68.868 0.347 0.000 0.868 311 T HN 0.144 nan 8.240 nan 0.000 0.444 312 L N 1.321 122.601 121.223 0.095 0.000 2.017 312 L HA 0.058 4.396 4.340 -0.004 0.000 0.208 312 L C 2.220 179.085 176.870 -0.008 0.000 1.073 312 L CA 1.486 56.347 54.840 0.035 0.000 0.745 312 L CB -0.913 41.145 42.059 -0.002 0.000 0.894 312 L HN 0.252 nan 8.230 nan 0.000 0.432 313 L N -0.267 120.923 121.223 -0.054 0.000 1.990 313 L HA -0.296 4.041 4.340 -0.004 0.000 0.213 313 L C 2.245 179.102 176.870 -0.022 0.000 1.072 313 L CA 1.992 56.779 54.840 -0.090 0.000 0.755 313 L CB -0.606 41.319 42.059 -0.224 0.000 0.889 313 L HN 0.394 nan 8.230 nan 0.000 0.432 314 N N -0.180 118.533 118.700 0.021 0.000 2.223 314 N HA -0.151 4.587 4.740 -0.004 0.000 0.185 314 N C 1.769 177.293 175.510 0.023 0.000 1.016 314 N CA 1.325 54.392 53.050 0.028 0.000 0.863 314 N CB -0.325 38.185 38.487 0.039 0.000 0.983 314 N HN 0.395 nan 8.380 nan 0.000 0.429 315 L N 0.189 121.428 121.223 0.026 0.000 2.395 315 L HA -0.001 4.337 4.340 -0.004 0.000 0.218 315 L C 1.308 178.184 176.870 0.010 0.000 1.130 315 L CA 0.426 55.281 54.840 0.024 0.000 0.826 315 L CB 0.090 42.164 42.059 0.025 0.000 0.941 315 L HN 0.052 nan 8.230 nan 0.000 0.451 316 V N -4.615 115.300 119.914 0.002 0.000 3.176 316 V HA 0.536 4.654 4.120 -0.004 0.000 0.332 316 V C 0.689 176.786 176.094 0.004 0.000 1.414 316 V CA -0.283 62.015 62.300 -0.003 0.000 1.133 316 V CB -0.368 31.445 31.823 -0.017 0.000 1.088 316 V HN 0.096 nan 8.190 nan 0.000 0.473 317 A N 0.149 122.977 122.820 0.013 0.000 2.248 317 A HA 0.679 4.997 4.320 -0.004 0.000 0.316 317 A C 0.018 177.619 177.584 0.029 0.000 1.101 317 A CA -0.641 51.406 52.037 0.016 0.000 0.875 317 A CB 0.712 19.721 19.000 0.015 0.000 1.207 317 A HN 0.486 nan 8.150 nan 0.000 0.504 318 E N -0.324 119.893 120.200 0.028 0.000 2.129 318 E HA 0.451 4.798 4.350 -0.004 0.000 0.283 318 E C 0.532 177.155 176.600 0.039 0.000 1.080 318 E CA 1.036 57.457 56.400 0.035 0.000 0.867 318 E CB 0.226 29.944 29.700 0.029 0.000 1.056 318 E HN 1.317 nan 8.360 nan 0.000 0.404 319 G N 2.749 111.582 108.800 0.054 0.000 2.526 319 G HA2 -0.176 3.781 3.960 -0.004 0.000 0.250 319 G HA3 -0.176 3.781 3.960 -0.004 0.000 0.250 319 G C -0.600 174.344 174.900 0.073 0.000 1.289 319 G CA -0.586 44.551 45.100 0.062 0.000 0.947 319 G HN 0.475 nan 8.290 nan 0.000 0.517 320 T N 0.725 115.320 114.554 0.068 0.000 2.779 320 T HA 0.715 5.063 4.350 -0.004 0.000 0.280 320 T C 0.471 175.172 174.700 0.001 0.000 0.987 320 T CA 0.466 62.587 62.100 0.035 0.000 0.966 320 T CB 1.495 70.419 68.868 0.094 0.000 0.933 320 T HN 1.676 nan 8.240 nan 0.000 0.442 321 G N 2.194 110.971 108.800 -0.038 0.000 2.571 321 G HA2 0.740 4.698 3.960 -0.004 0.000 0.304 321 G HA3 0.740 4.698 3.960 -0.004 0.000 0.304 321 G C -1.209 173.678 174.900 -0.022 0.000 1.314 321 G CA -0.944 44.115 45.100 -0.068 0.000 0.975 321 G HN 0.659 nan 8.290 nan 0.000 0.485 322 F N -0.132 119.779 119.950 -0.064 0.000 2.538 322 F HA 0.857 5.383 4.527 -0.002 0.000 0.325 322 F C -0.671 175.099 175.800 -0.050 0.000 1.066 322 F CA -1.696 56.264 58.000 -0.067 0.000 0.946 322 F CB 1.799 40.758 39.000 -0.070 0.000 1.199 322 F HN 0.266 nan 8.300 nan 0.000 0.473 323 I N 2.302 123.000 120.570 0.212 0.000 2.439 323 I HA 0.287 4.455 4.170 -0.004 0.000 0.285 323 I C -0.953 175.323 176.117 0.265 0.000 1.021 323 I CA -0.528 60.858 61.300 0.143 0.000 1.091 323 I CB 2.230 40.315 38.000 0.141 0.000 1.242 323 I HN 0.699 nan 8.210 nan 0.000 0.439 324 T N 4.327 119.025 114.554 0.239 0.000 2.794 324 T HA 0.293 4.640 4.350 -0.004 0.000 0.280 324 T C -0.344 174.477 174.700 0.202 0.000 0.987 324 T CA -0.434 61.809 62.100 0.238 0.000 0.993 324 T CB 1.659 70.651 68.868 0.207 0.000 0.939 324 T HN 0.472 nan 8.240 nan 0.000 0.449 325 E N 1.662 122.020 120.200 0.264 0.000 2.133 325 E HA 0.389 4.736 4.350 -0.004 0.000 0.274 325 E C 0.833 177.502 176.600 0.114 0.000 0.930 325 E CA -0.595 55.910 56.400 0.175 0.000 0.770 325 E CB 0.857 30.638 29.700 0.135 0.000 1.104 325 E HN 0.651 nan 8.360 nan 0.000 0.403 326 T N 0.541 115.129 114.554 0.057 0.000 3.044 326 T HA 0.152 4.500 4.350 -0.004 0.000 0.260 326 T C 0.979 175.652 174.700 -0.044 0.000 1.019 326 T CA 0.429 62.541 62.100 0.020 0.000 0.921 326 T CB 0.181 69.059 68.868 0.016 0.000 1.053 326 T HN 0.202 nan 8.240 nan 0.000 0.533 327 V N -0.242 119.612 119.914 -0.099 0.000 2.490 327 V HA 0.425 4.542 4.120 -0.004 0.000 0.238 327 V C 0.046 175.876 176.094 -0.439 0.000 1.056 327 V CA 0.362 62.477 62.300 -0.308 0.000 1.075 327 V CB -0.174 31.402 31.823 -0.411 0.000 0.746 327 V HN 0.434 nan 8.190 nan 0.000 0.479 328 F N 0.712 120.649 119.950 -0.021 0.000 2.434 328 F HA 0.453 4.977 4.527 -0.004 0.000 0.367 328 F C 1.106 176.866 175.800 -0.066 0.000 1.093 328 F CA -0.946 57.027 58.000 -0.044 0.000 1.085 328 F CB 0.774 39.733 39.000 -0.069 0.000 1.322 328 F HN 0.043 nan 8.300 nan 0.000 0.452 329 E N 1.107 121.387 120.200 0.133 0.000 2.478 329 E HA -0.115 4.233 4.350 -0.004 0.000 0.198 329 E C 0.216 176.910 176.600 0.156 0.000 1.046 329 E CA 0.681 57.158 56.400 0.128 0.000 0.870 329 E CB -0.084 29.687 29.700 0.119 0.000 0.818 329 E HN 0.722 nan 8.360 nan 0.000 0.527 330 N N 0.409 119.166 118.700 0.094 0.000 2.416 330 N HA 0.104 4.842 4.740 -0.004 0.000 0.267 330 N C 0.159 175.656 175.510 -0.022 0.000 1.294 330 N CA -0.276 52.841 53.050 0.112 0.000 0.891 330 N CB 0.473 39.021 38.487 0.101 0.000 1.238 330 N HN -0.177 nan 8.380 nan 0.000 0.508 331 R N 1.012 121.346 120.500 -0.276 0.000 4.071 331 R HA 0.198 4.535 4.340 -0.004 0.000 0.220 331 R C -0.921 175.066 176.300 -0.522 0.000 1.614 331 R CA -0.173 55.740 56.100 -0.312 0.000 1.505 331 R CB -0.246 29.923 30.300 -0.217 0.000 1.384 331 R HN 0.259 nan 8.270 nan 0.000 0.758 332 F N 0.352 120.324 119.950 0.036 0.000 2.859 332 F HA 0.192 4.717 4.527 -0.003 0.000 0.324 332 F C 1.272 176.879 175.800 -0.321 0.000 1.158 332 F CA -0.370 57.503 58.000 -0.213 0.000 1.147 332 F CB 0.277 39.191 39.000 -0.143 0.000 1.137 332 F HN 0.216 nan 8.300 nan 0.000 0.516 333 M N -0.178 119.429 119.600 0.012 0.000 2.202 333 M HA -0.222 4.256 4.480 -0.004 0.000 0.262 333 M C 2.300 178.596 176.300 -0.007 0.000 1.063 333 M CA 2.023 57.327 55.300 0.006 0.000 1.097 333 M CB -0.448 32.163 32.600 0.019 0.000 1.382 333 M HN 0.448 nan 8.290 nan 0.000 0.413 334 H N -2.285 116.818 119.070 0.055 0.000 2.422 334 H HA -0.087 4.467 4.556 -0.004 0.000 0.298 334 H C 1.763 177.132 175.328 0.069 0.000 1.098 334 H CA 1.369 57.446 56.048 0.049 0.000 1.315 334 H CB -1.019 28.773 29.762 0.050 0.000 1.382 334 H HN 0.154 nan 8.280 nan 0.000 0.523 335 V N 1.768 121.516 119.914 -0.278 0.000 2.233 335 V HA -0.184 3.934 4.120 -0.004 0.000 0.247 335 V C -0.247 175.828 176.094 -0.032 0.000 1.050 335 V CA 2.204 64.433 62.300 -0.119 0.000 1.010 335 V CB -1.221 30.510 31.823 -0.153 0.000 0.637 335 V HN 0.460 nan 8.190 nan 0.000 0.444 336 P HA -0.129 nan 4.420 nan 0.000 0.218 336 P C 1.518 178.824 177.300 0.010 0.000 1.148 336 P CA 1.217 64.314 63.100 -0.005 0.000 0.822 336 P CB -0.047 31.651 31.700 -0.004 0.000 0.784 337 E N -0.203 120.008 120.200 0.018 0.000 2.047 337 E HA -0.094 4.254 4.350 -0.004 0.000 0.191 337 E C 2.197 178.814 176.600 0.028 0.000 0.987 337 E CA 0.931 57.347 56.400 0.027 0.000 0.799 337 E CB -1.019 28.705 29.700 0.040 0.000 0.752 337 E HN 0.312 nan 8.360 nan 0.000 0.449 338 L N 1.045 122.291 121.223 0.038 0.000 2.127 338 L HA -0.171 4.167 4.340 -0.004 0.000 0.211 338 L C 2.471 179.346 176.870 0.008 0.000 1.089 338 L CA 0.936 55.794 54.840 0.030 0.000 0.757 338 L CB -0.396 41.695 42.059 0.054 0.000 0.899 338 L HN 0.026 nan 8.230 nan 0.000 0.434 339 S N -0.482 115.225 115.700 0.011 0.000 2.419 339 S HA -0.135 4.333 4.470 -0.004 0.000 0.233 339 S C 1.962 176.566 174.600 0.007 0.000 1.016 339 S CA 0.992 59.198 58.200 0.010 0.000 0.974 339 S CB -0.191 63.023 63.200 0.023 0.000 0.786 339 S HN 0.397 nan 8.310 nan 0.000 0.492 340 R N 0.539 121.044 120.500 0.009 0.000 2.148 340 R HA 0.114 4.451 4.340 -0.004 0.000 0.227 340 R C 1.439 177.740 176.300 0.001 0.000 1.103 340 R CA 0.909 57.014 56.100 0.008 0.000 0.983 340 R CB -0.245 30.062 30.300 0.012 0.000 0.874 340 R HN 0.440 nan 8.270 nan 0.000 0.451 341 M N -0.541 119.055 119.600 -0.007 0.000 2.453 341 M HA 0.185 4.662 4.480 -0.004 0.000 0.239 341 M C 0.607 176.882 176.300 -0.041 0.000 1.151 341 M CA 0.309 55.599 55.300 -0.016 0.000 0.989 341 M CB 1.250 33.843 32.600 -0.012 0.000 1.548 341 M HN 0.399 nan 8.290 nan 0.000 0.479 342 G N 0.635 109.403 108.800 -0.055 0.000 2.175 342 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.244 342 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.244 342 G C 0.210 174.953 174.900 -0.262 0.000 0.982 342 G CA -0.021 45.008 45.100 -0.118 0.000 0.641 342 G HN 0.669 nan 8.290 nan 0.000 0.527 343 A N 0.446 123.167 122.820 -0.165 0.000 2.425 343 A HA 0.586 4.904 4.320 -0.004 0.000 0.242 343 A C 0.145 177.636 177.584 -0.154 0.000 1.077 343 A CA 0.035 51.967 52.037 -0.174 0.000 0.781 343 A CB 0.176 19.148 19.000 -0.047 0.000 1.020 343 A HN 0.498 nan 8.150 nan 0.000 0.494 344 H N 0.396 119.505 119.070 0.064 0.000 2.638 344 H HA 0.649 5.203 4.556 -0.003 0.000 0.303 344 H C -0.086 175.317 175.328 0.126 0.000 1.034 344 H CA 0.272 56.378 56.048 0.096 0.000 1.225 344 H CB 1.010 30.846 29.762 0.123 0.000 1.394 344 H HN 0.879 nan 8.280 nan 0.000 0.477 345 A N 3.335 126.278 122.820 0.205 0.000 2.572 345 A HA 0.601 4.918 4.320 -0.004 0.000 0.295 345 A C -0.840 176.784 177.584 0.066 0.000 1.072 345 A CA -0.932 51.168 52.037 0.105 0.000 0.691 345 A CB 2.226 21.245 19.000 0.031 0.000 1.291 345 A HN 0.616 nan 8.150 nan 0.000 0.404 346 E N 1.359 121.571 120.200 0.019 0.000 2.312 346 E HA 0.648 4.995 4.350 -0.004 0.000 0.267 346 E C -1.421 175.115 176.600 -0.107 0.000 0.894 346 E CA -0.651 55.736 56.400 -0.023 0.000 0.773 346 E CB 1.981 31.688 29.700 0.012 0.000 1.241 346 E HN 0.497 nan 8.360 nan 0.000 0.432 347 I N 1.580 122.065 120.570 -0.141 0.000 2.355 347 I HA 0.185 4.353 4.170 -0.004 0.000 0.288 347 I C -0.224 175.792 176.117 -0.169 0.000 0.999 347 I CA -0.673 60.481 61.300 -0.243 0.000 1.163 347 I CB 1.244 39.060 38.000 -0.307 0.000 1.316 347 I HN 0.241 nan 8.210 nan 0.000 0.454 348 E N 5.150 125.248 120.200 -0.170 0.000 2.102 348 E HA 0.334 4.681 4.350 -0.004 0.000 0.263 348 E C 0.193 176.730 176.600 -0.105 0.000 0.894 348 E CA -0.073 56.258 56.400 -0.115 0.000 0.746 348 E CB 1.699 31.336 29.700 -0.105 0.000 1.129 348 E HN 0.756 nan 8.360 nan 0.000 0.416 349 S N 3.931 119.590 115.700 -0.068 0.000 4.139 349 S HA -0.352 4.115 4.470 -0.004 0.000 0.603 349 S C 0.664 175.263 174.600 -0.002 0.000 1.897 349 S CA 2.200 60.386 58.200 -0.024 0.000 4.241 349 S CB -1.080 62.109 63.200 -0.020 0.000 0.221 349 S HN 0.826 nan 8.310 nan 0.000 0.488 350 N N 0.399 119.124 118.700 0.042 0.000 2.321 350 N HA 0.393 5.130 4.740 -0.004 0.000 0.242 350 N C -0.679 174.917 175.510 0.144 0.000 1.141 350 N CA 0.057 53.217 53.050 0.182 0.000 0.864 350 N CB 1.007 39.621 38.487 0.212 0.000 1.100 350 N HN 0.298 nan 8.380 nan 0.000 0.510 351 T N 0.344 114.855 114.554 -0.072 0.000 2.841 351 T HA 0.274 4.622 4.350 -0.004 0.000 0.285 351 T C -1.029 173.509 174.700 -0.271 0.000 0.991 351 T CA -0.665 61.387 62.100 -0.080 0.000 0.966 351 T CB 2.287 71.102 68.868 -0.090 0.000 0.962 351 T HN 0.035 nan 8.240 nan 0.000 0.438 352 V N 5.702 125.463 119.914 -0.255 0.000 2.407 352 V HA 0.578 4.696 4.120 -0.004 0.000 0.278 352 V C -0.591 175.465 176.094 -0.063 0.000 1.037 352 V CA -0.781 61.365 62.300 -0.257 0.000 0.900 352 V CB 0.373 32.038 31.823 -0.265 0.000 0.983 352 V HN 0.806 nan 8.190 nan 0.000 0.459 353 I N 7.192 127.708 120.570 -0.091 0.000 2.312 353 I HA 0.371 4.539 4.170 -0.004 0.000 0.290 353 I C -0.276 175.710 176.117 -0.219 0.000 1.008 353 I CA -0.261 60.981 61.300 -0.097 0.000 1.226 353 I CB 0.880 38.823 38.000 -0.095 0.000 1.371 353 I HN 0.506 nan 8.210 nan 0.000 0.468 354 C N 5.460 124.618 119.300 -0.236 0.000 2.329 354 C HA 0.431 4.888 4.460 -0.004 0.000 0.329 354 C C 0.077 174.838 174.990 -0.381 0.000 1.275 354 C CA -0.637 58.250 59.018 -0.219 0.000 1.726 354 C CB 0.063 27.769 27.740 -0.055 0.000 2.291 354 C HN 0.616 nan 8.230 nan 0.000 0.514 355 H N 1.499 120.624 119.070 0.091 0.000 2.718 355 H HA 0.293 4.847 4.556 -0.004 0.000 0.295 355 H C 0.574 175.967 175.328 0.108 0.000 1.051 355 H CA -0.069 56.036 56.048 0.095 0.000 1.260 355 H CB 1.075 30.893 29.762 0.094 0.000 1.403 355 H HN 0.952 nan 8.280 nan 0.000 0.488 356 G N 2.561 111.449 108.800 0.147 0.000 2.225 356 G HA2 0.228 4.185 3.960 -0.004 0.000 0.245 356 G HA3 0.228 4.185 3.960 -0.004 0.000 0.245 356 G C 0.646 175.610 174.900 0.106 0.000 1.249 356 G CA -0.140 45.017 45.100 0.096 0.000 0.919 356 G HN 0.468 nan 8.290 nan 0.000 0.486 357 V N 0.510 120.459 119.914 0.058 0.000 2.975 357 V HA 0.552 4.670 4.120 -0.004 0.000 0.318 357 V C 1.036 177.139 176.094 0.015 0.000 1.077 357 V CA -0.707 61.615 62.300 0.037 0.000 1.000 357 V CB 2.118 33.917 31.823 -0.041 0.000 1.066 357 V HN 0.636 nan 8.190 nan 0.000 0.452 358 E N 1.381 121.590 120.200 0.016 0.000 2.072 358 E HA -0.002 4.346 4.350 -0.004 0.000 0.190 358 E C 0.383 176.982 176.600 -0.002 0.000 0.982 358 E CA 1.425 57.832 56.400 0.011 0.000 0.803 358 E CB 0.230 29.940 29.700 0.017 0.000 0.755 358 E HN 0.878 nan 8.360 nan 0.000 0.453 359 K N -0.693 119.701 120.400 -0.010 0.000 2.546 359 K HA 0.393 4.711 4.320 -0.004 0.000 0.264 359 K C -0.690 175.892 176.600 -0.031 0.000 0.937 359 K CA -0.653 55.623 56.287 -0.018 0.000 0.833 359 K CB 1.156 33.650 32.500 -0.011 0.000 1.378 359 K HN -0.157 nan 8.250 nan 0.000 0.432 360 L N 1.079 122.283 121.223 -0.032 0.000 2.416 360 L HA 0.441 4.779 4.340 -0.004 0.000 0.262 360 L C -0.156 176.698 176.870 -0.027 0.000 1.093 360 L CA -0.913 53.904 54.840 -0.039 0.000 0.801 360 L CB 1.703 43.741 42.059 -0.036 0.000 1.191 360 L HN 0.718 nan 8.230 nan 0.000 0.459 361 S N -0.499 115.186 115.700 -0.025 0.000 2.482 361 S HA 0.518 4.985 4.470 -0.004 0.000 0.303 361 S C 0.131 174.726 174.600 -0.009 0.000 1.091 361 S CA -0.777 57.415 58.200 -0.014 0.000 1.057 361 S CB 1.637 64.830 63.200 -0.011 0.000 1.031 361 S HN 0.798 nan 8.310 nan 0.000 0.485 362 G N 1.208 110.005 108.800 -0.005 0.000 2.414 362 G HA2 0.486 4.444 3.960 -0.004 0.000 0.236 362 G HA3 0.486 4.444 3.960 -0.004 0.000 0.236 362 G C -0.149 174.754 174.900 0.004 0.000 1.293 362 G CA 0.203 45.303 45.100 0.000 0.000 0.869 362 G HN 1.091 nan 8.290 nan 0.000 0.556 363 A N 1.698 124.523 122.820 0.009 0.000 2.536 363 A HA 0.673 4.991 4.320 -0.004 0.000 0.293 363 A C -0.643 176.952 177.584 0.017 0.000 1.119 363 A CA -0.790 51.254 52.037 0.012 0.000 0.654 363 A CB 0.827 19.833 19.000 0.009 0.000 1.291 363 A HN 0.663 nan 8.150 nan 0.000 0.439 364 Q N 0.462 120.273 119.800 0.018 0.000 2.294 364 Q HA 0.499 4.837 4.340 -0.004 0.000 0.257 364 Q C -0.227 175.787 176.000 0.022 0.000 0.955 364 Q CA -0.491 55.325 55.803 0.022 0.000 0.936 364 Q CB 1.348 30.099 28.738 0.021 0.000 1.188 364 Q HN 0.905 nan 8.270 nan 0.000 0.420 365 V N -0.198 119.731 119.914 0.026 0.000 3.001 365 V HA 0.679 4.797 4.120 -0.004 0.000 0.314 365 V C -0.712 175.397 176.094 0.025 0.000 1.099 365 V CA -1.244 61.071 62.300 0.025 0.000 0.989 365 V CB 2.218 34.057 31.823 0.027 0.000 1.040 365 V HN 0.836 nan 8.190 nan 0.000 0.434 366 M N 3.043 122.655 119.600 0.019 0.000 2.181 366 M HA 0.792 5.270 4.480 -0.004 0.000 0.323 366 M C -0.059 176.238 176.300 -0.005 0.000 1.004 366 M CA -0.563 54.745 55.300 0.013 0.000 0.941 366 M CB 1.448 34.058 32.600 0.017 0.000 1.579 366 M HN 1.190 nan 8.290 nan 0.000 0.427 367 A N 2.892 125.702 122.820 -0.015 0.000 2.371 367 A HA 0.573 4.891 4.320 -0.004 0.000 0.257 367 A C 0.666 178.143 177.584 -0.179 0.000 1.089 367 A CA 0.195 52.195 52.037 -0.061 0.000 0.794 367 A CB 0.154 19.133 19.000 -0.034 0.000 1.029 367 A HN 0.968 nan 8.150 nan 0.000 0.488 368 T N -2.467 111.860 114.554 -0.377 0.000 3.147 368 T HA 0.192 4.540 4.350 -0.004 0.000 0.275 368 T C -0.338 173.866 174.700 -0.826 0.000 0.879 368 T CA 0.390 62.041 62.100 -0.747 0.000 0.863 368 T CB 0.055 68.732 68.868 -0.319 0.000 1.236 368 T HN 0.587 nan 8.240 nan 0.000 0.582 369 D N 1.099 121.238 120.400 -0.436 0.000 2.549 369 D HA 0.312 4.949 4.640 -0.004 0.000 0.251 369 D C 1.040 177.277 176.300 -0.104 0.000 1.153 369 D CA -0.626 53.232 54.000 -0.237 0.000 0.861 369 D CB 2.095 42.807 40.800 -0.146 0.000 1.207 369 D HN -0.026 nan 8.370 nan 0.000 0.543 370 L N 4.645 125.839 121.223 -0.047 0.000 2.113 370 L HA -0.241 4.096 4.340 -0.004 0.000 0.221 370 L C 1.885 178.794 176.870 0.066 0.000 1.084 370 L CA 1.973 56.831 54.840 0.030 0.000 0.787 370 L CB -0.050 42.005 42.059 -0.006 0.000 0.893 370 L HN 0.441 nan 8.230 nan 0.000 0.440 371 R N -2.341 118.178 120.500 0.031 0.000 2.194 371 R HA 0.326 4.663 4.340 -0.004 0.000 0.194 371 R C 2.028 178.397 176.300 0.114 0.000 0.985 371 R CA 0.936 57.106 56.100 0.116 0.000 1.104 371 R CB -0.890 29.416 30.300 0.009 0.000 1.092 371 R HN 0.360 nan 8.270 nan 0.000 0.555 372 A N 0.891 123.705 122.820 -0.010 0.000 1.972 372 A HA -0.081 4.236 4.320 -0.004 0.000 0.219 372 A C 2.025 179.557 177.584 -0.087 0.000 1.169 372 A CA 1.687 53.666 52.037 -0.098 0.000 0.635 372 A CB -0.350 18.554 19.000 -0.159 0.000 0.810 372 A HN 0.196 nan 8.150 nan 0.000 0.446 373 S N -0.351 115.328 115.700 -0.035 0.000 2.515 373 S HA 0.151 4.619 4.470 -0.004 0.000 0.231 373 S C 2.063 176.643 174.600 -0.033 0.000 0.987 373 S CA 0.624 58.809 58.200 -0.026 0.000 0.936 373 S CB -0.251 62.927 63.200 -0.036 0.000 0.766 373 S HN 0.768 nan 8.310 nan 0.000 0.528 374 A N 2.016 124.800 122.820 -0.061 0.000 2.032 374 A HA -0.155 4.163 4.320 -0.004 0.000 0.221 374 A C 2.306 179.786 177.584 -0.173 0.000 1.165 374 A CA 1.904 53.816 52.037 -0.209 0.000 0.645 374 A CB -0.935 17.778 19.000 -0.477 0.000 0.807 374 A HN 0.642 nan 8.150 nan 0.000 0.453 375 S N 0.026 115.656 115.700 -0.117 0.000 2.419 375 S HA -0.108 4.360 4.470 -0.004 0.000 0.233 375 S C 1.819 176.388 174.600 -0.052 0.000 1.016 375 S CA 1.406 59.552 58.200 -0.091 0.000 0.974 375 S CB -0.726 62.428 63.200 -0.077 0.000 0.786 375 S HN 0.506 nan 8.310 nan 0.000 0.492 376 L N 0.982 122.190 121.223 -0.026 0.000 2.056 376 L HA -0.030 4.307 4.340 -0.004 0.000 0.207 376 L C 2.712 179.573 176.870 -0.016 0.000 1.078 376 L CA 0.933 55.773 54.840 -0.001 0.000 0.749 376 L CB -0.843 41.229 42.059 0.022 0.000 0.901 376 L HN 0.242 nan 8.230 nan 0.000 0.433 377 V N -0.157 119.736 119.914 -0.035 0.000 2.295 377 V HA -0.281 3.837 4.120 -0.004 0.000 0.246 377 V C 2.480 178.511 176.094 -0.104 0.000 1.049 377 V CA 1.435 63.695 62.300 -0.067 0.000 1.024 377 V CB -0.465 31.286 31.823 -0.120 0.000 0.648 377 V HN 0.230 nan 8.190 nan 0.000 0.447 378 L N 0.581 121.729 121.223 -0.125 0.000 2.012 378 L HA -0.172 4.166 4.340 -0.004 0.000 0.210 378 L C 2.634 179.459 176.870 -0.076 0.000 1.073 378 L CA 2.350 57.120 54.840 -0.117 0.000 0.748 378 L CB -1.274 40.703 42.059 -0.137 0.000 0.891 378 L HN 0.303 nan 8.230 nan 0.000 0.431 379 A N -0.622 122.165 122.820 -0.056 0.000 1.883 379 A HA -0.151 4.167 4.320 -0.004 0.000 0.217 379 A C 2.445 180.009 177.584 -0.032 0.000 1.186 379 A CA 1.782 53.798 52.037 -0.035 0.000 0.624 379 A CB -1.467 17.523 19.000 -0.016 0.000 0.822 379 A HN 0.455 nan 8.150 nan 0.000 0.444 380 G N -0.820 107.962 108.800 -0.031 0.000 2.469 380 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.219 380 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.219 380 G C 1.554 176.433 174.900 -0.036 0.000 1.150 380 G CA 1.367 46.452 45.100 -0.026 0.000 0.763 380 G HN 0.546 nan 8.290 nan 0.000 0.561 381 C N 0.632 119.901 119.300 -0.051 0.000 2.419 381 C HA 0.040 4.497 4.460 -0.004 0.000 0.281 381 C C 2.583 177.551 174.990 -0.037 0.000 1.336 381 C CA 0.888 59.877 59.018 -0.050 0.000 1.770 381 C CB -0.972 26.732 27.740 -0.060 0.000 1.929 381 C HN 0.672 nan 8.230 nan 0.000 0.509 382 I N -1.560 118.988 120.570 -0.035 0.000 4.057 382 I HA 0.405 4.573 4.170 -0.004 0.000 0.334 382 I C 1.030 177.133 176.117 -0.024 0.000 1.308 382 I CA -0.147 61.136 61.300 -0.029 0.000 1.125 382 I CB -0.355 37.626 38.000 -0.032 0.000 1.034 382 I HN 0.050 nan 8.210 nan 0.000 0.401 383 A N 1.743 124.550 122.820 -0.022 0.000 2.313 383 A HA 0.317 4.635 4.320 -0.004 0.000 0.261 383 A C -0.056 177.520 177.584 -0.014 0.000 1.090 383 A CA -0.176 51.850 52.037 -0.018 0.000 0.807 383 A CB 0.303 19.293 19.000 -0.016 0.000 1.055 383 A HN 0.410 nan 8.150 nan 0.000 0.492 384 E N 0.031 120.224 120.200 -0.012 0.000 2.052 384 E HA 0.474 4.822 4.350 -0.004 0.000 0.283 384 E C 0.683 177.280 176.600 -0.005 0.000 1.071 384 E CA 1.314 57.709 56.400 -0.008 0.000 0.851 384 E CB -0.267 29.429 29.700 -0.007 0.000 1.066 384 E HN 1.498 nan 8.360 nan 0.000 0.396 385 G N 3.135 111.932 108.800 -0.004 0.000 2.443 385 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.209 385 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.209 385 G C -0.548 174.352 174.900 0.000 0.000 1.176 385 G CA -0.335 44.765 45.100 -0.001 0.000 1.074 385 G HN 0.563 nan 8.290 nan 0.000 0.577 386 T N 1.511 116.067 114.554 0.004 0.000 2.770 386 T HA 0.673 5.021 4.350 -0.004 0.000 0.283 386 T C -0.305 174.402 174.700 0.012 0.000 0.988 386 T CA 0.249 62.355 62.100 0.009 0.000 0.957 386 T CB 1.511 70.387 68.868 0.012 0.000 0.930 386 T HN 0.710 nan 8.240 nan 0.000 0.443 387 T N 2.880 117.443 114.554 0.016 0.000 2.807 387 T HA 0.527 4.875 4.350 -0.004 0.000 0.279 387 T C -0.339 174.384 174.700 0.039 0.000 0.993 387 T CA -0.523 61.590 62.100 0.022 0.000 0.970 387 T CB 1.268 70.145 68.868 0.016 0.000 0.950 387 T HN 0.305 nan 8.240 nan 0.000 0.441 388 V N 4.061 124.000 119.914 0.042 0.000 2.357 388 V HA 0.345 4.462 4.120 -0.004 0.000 0.284 388 V C -0.125 176.005 176.094 0.060 0.000 1.018 388 V CA -0.756 61.578 62.300 0.056 0.000 0.841 388 V CB 1.589 33.437 31.823 0.042 0.000 0.991 388 V HN 0.720 nan 8.190 nan 0.000 0.437 389 V N 4.228 124.197 119.914 0.091 0.000 2.334 389 V HA 0.281 4.399 4.120 -0.004 0.000 0.267 389 V C 0.133 176.249 176.094 0.036 0.000 1.040 389 V CA -0.411 61.937 62.300 0.080 0.000 0.866 389 V CB 1.269 33.175 31.823 0.140 0.000 1.019 389 V HN 0.840 nan 8.190 nan 0.000 0.468 390 D N 3.883 124.295 120.400 0.020 0.000 2.304 390 D HA 0.291 4.928 4.640 -0.004 0.000 0.247 390 D C 0.827 177.119 176.300 -0.014 0.000 1.089 390 D CA -0.183 53.820 54.000 0.005 0.000 0.910 390 D CB 0.506 41.320 40.800 0.023 0.000 1.199 390 D HN 0.552 nan 8.370 nan 0.000 0.426 391 R N 2.109 122.599 120.500 -0.016 0.000 3.407 391 R HA -0.142 4.195 4.340 -0.004 0.000 0.277 391 R C 0.836 176.998 176.300 -0.229 0.000 1.119 391 R CA 0.678 56.761 56.100 -0.029 0.000 0.750 391 R CB -2.051 28.265 30.300 0.026 0.000 1.258 391 R HN 0.638 nan 8.270 nan 0.000 0.432 392 I N -1.297 119.154 120.570 -0.198 0.000 3.444 392 I HA -0.073 4.095 4.170 -0.004 0.000 0.287 392 I C 1.694 177.686 176.117 -0.208 0.000 1.302 392 I CA 0.321 61.474 61.300 -0.244 0.000 1.368 392 I CB -0.498 37.204 38.000 -0.496 0.000 1.048 392 I HN 0.359 nan 8.210 nan 0.000 0.487 393 Y N 0.433 120.646 120.300 -0.145 0.000 2.256 393 Y HA -0.216 4.332 4.550 -0.004 0.000 0.288 393 Y C 2.417 178.247 175.900 -0.117 0.000 1.155 393 Y CA 1.189 59.199 58.100 -0.151 0.000 1.203 393 Y CB -1.513 36.828 38.460 -0.199 0.000 0.980 393 Y HN 0.166 nan 8.280 nan 0.000 0.530 394 H N 0.855 119.590 119.070 -0.557 0.000 2.290 394 H HA -0.156 4.398 4.556 -0.004 0.000 0.298 394 H C 2.338 177.627 175.328 -0.065 0.000 1.087 394 H CA 2.232 58.112 56.048 -0.279 0.000 1.291 394 H CB -0.404 29.150 29.762 -0.346 0.000 1.369 394 H HN 0.457 nan 8.280 nan 0.000 0.492 395 I N 1.014 121.639 120.570 0.092 0.000 2.361 395 I HA -0.229 3.938 4.170 -0.004 0.000 0.251 395 I C 1.875 178.116 176.117 0.207 0.000 1.133 395 I CA 1.075 62.485 61.300 0.185 0.000 1.413 395 I CB -0.188 37.915 38.000 0.172 0.000 1.073 395 I HN 0.084 nan 8.210 nan 0.000 0.424 396 D N 0.809 121.283 120.400 0.124 0.000 2.263 396 D HA -0.138 4.499 4.640 -0.004 0.000 0.208 396 D C 2.259 178.622 176.300 0.106 0.000 0.971 396 D CA 0.950 55.022 54.000 0.120 0.000 0.867 396 D CB -0.166 40.683 40.800 0.082 0.000 0.929 396 D HN 0.354 nan 8.370 nan 0.000 0.492 397 R N -0.281 120.277 120.500 0.096 0.000 2.148 397 R HA 0.042 4.380 4.340 -0.004 0.000 0.223 397 R C 2.097 178.416 176.300 0.032 0.000 1.088 397 R CA 1.145 57.285 56.100 0.067 0.000 0.985 397 R CB -0.004 30.338 30.300 0.070 0.000 0.880 397 R HN 0.134 nan 8.270 nan 0.000 0.451 398 G N -1.281 107.540 108.800 0.035 0.000 2.743 398 G HA2 0.057 4.014 3.960 -0.004 0.000 0.206 398 G HA3 0.057 4.014 3.960 -0.004 0.000 0.206 398 G C -0.174 174.516 174.900 -0.351 0.000 1.115 398 G CA -0.099 44.911 45.100 -0.151 0.000 0.782 398 G HN 0.081 nan 8.290 nan 0.000 0.524 399 Y N 0.055 120.386 120.300 0.052 0.000 2.425 399 Y HA 0.438 4.986 4.550 -0.004 0.000 0.344 399 Y C -0.167 175.783 175.900 0.084 0.000 0.969 399 Y CA -1.186 56.954 58.100 0.066 0.000 1.052 399 Y CB 1.955 40.450 38.460 0.059 0.000 1.215 399 Y HN -0.032 nan 8.280 nan 0.000 0.451 400 E N 4.171 124.502 120.200 0.219 0.000 2.104 400 E HA 0.201 4.549 4.350 -0.004 0.000 0.278 400 E C -0.457 176.252 176.600 0.180 0.000 1.127 400 E CA -0.165 56.332 56.400 0.162 0.000 0.897 400 E CB 0.128 29.895 29.700 0.111 0.000 1.043 400 E HN 0.680 nan 8.360 nan 0.000 0.410 401 R N 3.564 124.164 120.500 0.167 0.000 3.201 401 R HA -0.206 4.132 4.340 -0.004 0.000 0.254 401 R C 0.876 177.274 176.300 0.163 0.000 0.978 401 R CA 0.403 56.592 56.100 0.148 0.000 0.661 401 R CB -1.815 28.548 30.300 0.106 0.000 1.170 401 R HN 0.759 nan 8.270 nan 0.000 0.430 402 I N 1.059 121.738 120.570 0.181 0.000 2.617 402 I HA -0.196 3.971 4.170 -0.004 0.000 0.256 402 I C 2.478 178.606 176.117 0.018 0.000 1.167 402 I CA 1.508 62.885 61.300 0.128 0.000 1.469 402 I CB 0.013 38.012 38.000 -0.002 0.000 1.098 402 I HN 0.433 nan 8.210 nan 0.000 0.436 403 E N 0.221 120.394 120.200 -0.044 0.000 2.152 403 E HA -0.296 4.052 4.350 -0.004 0.000 0.192 403 E C 1.316 177.882 176.600 -0.057 0.000 0.983 403 E CA 1.632 57.929 56.400 -0.172 0.000 0.818 403 E CB -0.473 29.098 29.700 -0.216 0.000 0.758 403 E HN 0.553 nan 8.360 nan 0.000 0.467 404 D N 1.099 121.503 120.400 0.006 0.000 2.097 404 D HA -0.088 4.550 4.640 -0.004 0.000 0.197 404 D C 1.960 178.251 176.300 -0.016 0.000 0.984 404 D CA 1.576 55.578 54.000 0.003 0.000 0.826 404 D CB 0.215 41.028 40.800 0.022 0.000 0.973 404 D HN 0.115 nan 8.370 nan 0.000 0.460 405 K N -0.114 120.285 120.400 -0.001 0.000 2.057 405 K HA -0.071 4.247 4.320 -0.004 0.000 0.206 405 K C 2.222 178.798 176.600 -0.040 0.000 1.050 405 K CA 0.633 56.879 56.287 -0.069 0.000 0.935 405 K CB -0.088 32.345 32.500 -0.111 0.000 0.715 405 K HN 0.239 nan 8.250 nan 0.000 0.439 406 L N 0.482 121.735 121.223 0.050 0.000 2.056 406 L HA -0.135 4.203 4.340 -0.004 0.000 0.207 406 L C 2.721 179.577 176.870 -0.024 0.000 1.078 406 L CA 1.034 55.899 54.840 0.042 0.000 0.749 406 L CB -0.287 41.763 42.059 -0.015 0.000 0.901 406 L HN 0.155 nan 8.230 nan 0.000 0.433 407 R N 0.337 120.810 120.500 -0.044 0.000 2.096 407 R HA -0.124 4.214 4.340 -0.004 0.000 0.235 407 R C 2.128 178.404 176.300 -0.040 0.000 1.127 407 R CA 1.281 57.355 56.100 -0.044 0.000 0.968 407 R CB -0.198 30.078 30.300 -0.041 0.000 0.861 407 R HN 0.320 nan 8.270 nan 0.000 0.440 408 A N 0.001 122.793 122.820 -0.047 0.000 2.239 408 A HA 0.012 4.330 4.320 -0.004 0.000 0.209 408 A C 1.555 179.104 177.584 -0.059 0.000 1.171 408 A CA 0.685 52.690 52.037 -0.054 0.000 0.768 408 A CB -0.126 18.833 19.000 -0.069 0.000 0.790 408 A HN 0.341 nan 8.150 nan 0.000 0.478 409 L N -2.147 119.046 121.223 -0.050 0.000 2.693 409 L HA 0.315 4.653 4.340 -0.004 0.000 0.235 409 L C 1.464 178.317 176.870 -0.029 0.000 1.127 409 L CA 0.580 55.395 54.840 -0.041 0.000 0.914 409 L CB 0.408 42.451 42.059 -0.025 0.000 1.193 409 L HN 0.497 nan 8.230 nan 0.000 0.502 410 G N 0.047 108.829 108.800 -0.031 0.000 2.184 410 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.206 410 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.206 410 G C 0.353 175.236 174.900 -0.029 0.000 0.995 410 G CA -0.174 44.909 45.100 -0.027 0.000 0.651 410 G HN 0.376 nan 8.290 nan 0.000 0.511 411 A N 0.145 122.944 122.820 -0.035 0.000 2.462 411 A HA 0.561 4.879 4.320 -0.004 0.000 0.243 411 A C 0.518 178.075 177.584 -0.046 0.000 1.076 411 A CA 0.259 52.269 52.037 -0.045 0.000 0.773 411 A CB 0.342 19.304 19.000 -0.063 0.000 1.010 411 A HN 0.519 nan 8.150 nan 0.000 0.493 412 N N 2.003 120.677 118.700 -0.043 0.000 2.558 412 N HA 0.370 5.108 4.740 -0.004 0.000 0.233 412 N C -1.291 174.191 175.510 -0.046 0.000 1.038 412 N CA 0.019 53.048 53.050 -0.035 0.000 0.934 412 N CB 0.211 38.685 38.487 -0.022 0.000 1.175 412 N HN 0.645 nan 8.380 nan 0.000 0.512 413 I N 1.086 121.622 120.570 -0.058 0.000 2.656 413 I HA 0.386 4.554 4.170 -0.004 0.000 0.292 413 I C -1.288 174.809 176.117 -0.034 0.000 1.144 413 I CA -0.599 60.650 61.300 -0.086 0.000 1.038 413 I CB 2.019 39.893 38.000 -0.211 0.000 1.244 413 I HN 0.331 nan 8.210 nan 0.000 0.420 414 E N 6.910 127.132 120.200 0.037 0.000 2.314 414 E HA 0.352 4.700 4.350 -0.004 0.000 0.272 414 E C -1.435 175.311 176.600 0.244 0.000 0.884 414 E CA -0.952 55.510 56.400 0.103 0.000 0.753 414 E CB 2.222 31.964 29.700 0.070 0.000 1.213 414 E HN 0.603 nan 8.360 nan 0.000 0.432 415 R N 3.713 124.365 120.500 0.253 0.000 2.202 415 R HA 0.324 4.661 4.340 -0.004 0.000 0.334 415 R C -0.505 175.857 176.300 0.103 0.000 1.036 415 R CA -0.381 55.867 56.100 0.246 0.000 0.878 415 R CB 0.719 31.163 30.300 0.240 0.000 1.067 415 R HN 0.326 nan 8.270 nan 0.000 0.457 416 V N 2.059 122.010 119.914 0.062 0.000 2.881 416 V HA 0.536 4.653 4.120 -0.004 0.000 0.316 416 V C -0.383 175.713 176.094 0.004 0.000 1.070 416 V CA -0.816 61.504 62.300 0.033 0.000 0.976 416 V CB 2.135 33.980 31.823 0.037 0.000 1.038 416 V HN 0.710 nan 8.190 nan 0.000 0.446 417 K N 3.078 123.481 120.400 0.005 0.000 2.814 417 K HA 0.358 4.676 4.320 -0.004 0.000 0.213 417 K C 0.686 177.285 176.600 -0.002 0.000 1.113 417 K CA 0.309 56.594 56.287 -0.004 0.000 1.145 417 K CB 0.364 32.862 32.500 -0.002 0.000 0.948 417 K HN 0.992 nan 8.250 nan 0.000 0.464 418 G N 0.000 108.801 108.800 0.001 0.000 5.446 418 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 418 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 418 G CA 0.000 45.102 45.100 0.004 0.000 0.502 418 G HN 0.000 nan 8.290 nan 0.000 0.925