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 1ems_1_A DATA FIRST_RESID 10 DATA SEQUENCE MATGRHFIAV CQMTSDNDLE KNFQAAKNMI ERAGEKKCEM VFLPECFDFI DATA SEQUENCE GLNKNEQIDL AMATDCEYME KYRELARKHN IWLSLGGLHH KDPSDAAHPW DATA SEQUENCE NTHLIIDSDG VTRAEYNKLH LFDLEIPGKV RLMESEFSKA GTEMIPPVDT DATA SEQUENCE PIGRLGLSIC YDVRFPELSL WNRKRGAQLL SFPSAFTLNT GLAHWETLLR DATA SEQUENCE ARAIENQCYV VAAAQTGAHN PKRQSYGHSM VVDPWGAVVA QCSERVDMCF DATA SEQUENCE AEIDLSYVDT LREMQPVFSH RRSDLYTLHI NEKSSETGGL KFARFNIPAD DATA SEQUENCE HIFYSTPHSF VFVNLKPVTD GHVLVSPKRV VPRLTDLTDA ETADLFIVAK DATA SEQUENCE KVQAMLEKHH NVTSTTICVQ DGKDAGQTVP HVHIHILPRR AGDFXXXXXX DATA SEQUENCE XXXXXXXXXX XXXPRSNEQM AEEAVVYRNL M 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 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.276 176.300 -0.041 0.000 1.140 10 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 10 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 11 A N 1.568 124.342 122.820 -0.077 0.000 2.565 11 A HA 0.516 4.835 4.320 -0.002 0.000 0.237 11 A C 0.152 177.743 177.584 0.013 0.000 1.053 11 A CA 1.064 53.059 52.037 -0.070 0.000 0.755 11 A CB -0.400 18.449 19.000 -0.251 0.000 0.980 11 A HN 0.810 nan 8.150 nan 0.000 0.506 12 T N -0.792 113.845 114.554 0.137 0.000 2.762 12 T HA 0.813 5.162 4.350 -0.002 0.000 0.301 12 T C 0.307 175.112 174.700 0.175 0.000 1.299 12 T CA 0.327 62.503 62.100 0.126 0.000 1.005 12 T CB 0.937 69.835 68.868 0.050 0.000 1.377 12 T HN 2.647 nan 8.240 nan 0.000 0.504 13 G N 1.001 109.838 108.800 0.062 0.000 2.642 13 G HA2 -0.099 3.859 3.960 -0.002 0.000 0.231 13 G HA3 -0.099 3.859 3.960 -0.002 0.000 0.231 13 G C -0.686 174.120 174.900 -0.158 0.000 1.338 13 G CA -0.404 44.662 45.100 -0.056 0.000 0.883 13 G HN 0.964 nan 8.290 nan 0.000 0.570 14 R N 0.370 120.696 120.500 -0.290 0.000 2.459 14 R HA 0.617 4.956 4.340 -0.002 0.000 0.281 14 R C -0.351 175.564 176.300 -0.641 0.000 1.050 14 R CA -0.435 55.498 56.100 -0.277 0.000 1.055 14 R CB 0.799 31.008 30.300 -0.151 0.000 1.045 14 R HN 0.632 nan 8.270 nan 0.000 0.495 15 H N 1.490 120.567 119.070 0.011 0.000 2.947 15 H HA 0.183 4.738 4.556 -0.003 0.000 0.354 15 H C -1.372 174.040 175.328 0.141 0.000 1.085 15 H CA -0.687 55.385 56.048 0.041 0.000 1.253 15 H CB 1.596 31.340 29.762 -0.030 0.000 1.757 15 H HN 0.366 nan 8.280 nan 0.000 0.523 16 F N 4.813 124.815 119.950 0.087 0.000 2.411 16 F HA 0.454 4.980 4.527 -0.003 0.000 0.350 16 F C 0.074 175.950 175.800 0.128 0.000 1.114 16 F CA -0.967 57.087 58.000 0.090 0.000 1.135 16 F CB 0.274 39.321 39.000 0.079 0.000 1.120 16 F HN 0.469 nan 8.300 nan 0.000 0.495 17 I N 2.307 122.731 120.570 -0.244 0.000 3.042 17 I HA 0.943 5.111 4.170 -0.002 0.000 0.310 17 I C -1.511 174.419 176.117 -0.312 0.000 1.117 17 I CA -1.227 59.979 61.300 -0.157 0.000 1.003 17 I CB 2.080 40.106 38.000 0.044 0.000 1.228 17 I HN 0.604 nan 8.210 nan 0.000 0.443 18 A N 3.248 125.971 122.820 -0.161 0.000 2.371 18 A HA 0.798 5.116 4.320 -0.002 0.000 0.311 18 A C -1.155 176.352 177.584 -0.128 0.000 1.068 18 A CA -0.634 51.208 52.037 -0.325 0.000 0.744 18 A CB 1.801 20.588 19.000 -0.355 0.000 1.239 18 A HN 0.541 nan 8.150 nan 0.000 0.435 19 V N 1.588 121.370 119.914 -0.221 0.000 2.417 19 V HA 0.351 4.470 4.120 -0.002 0.000 0.291 19 V C -0.331 175.699 176.094 -0.107 0.000 1.024 19 V CA -0.495 61.757 62.300 -0.080 0.000 0.861 19 V CB 1.176 32.938 31.823 -0.102 0.000 0.985 19 V HN 1.023 nan 8.190 nan 0.000 0.436 20 C N 4.589 123.873 119.300 -0.026 0.000 2.341 20 C HA 0.655 5.114 4.460 -0.002 0.000 0.338 20 C C 0.121 175.114 174.990 0.005 0.000 1.257 20 C CA -0.636 58.362 59.018 -0.034 0.000 1.883 20 C CB 0.838 28.566 27.740 -0.020 0.000 2.334 20 C HN 0.918 nan 8.230 nan 0.000 0.524 21 Q N 3.052 122.846 119.800 -0.011 0.000 2.345 21 Q HA 0.873 5.211 4.340 -0.002 0.000 0.268 21 Q C -0.878 175.129 176.000 0.011 0.000 1.054 21 Q CA -0.458 55.347 55.803 0.003 0.000 0.835 21 Q CB 1.445 30.163 28.738 -0.033 0.000 1.339 21 Q HN 0.905 nan 8.270 nan 0.000 0.447 22 M N -0.064 119.558 119.600 0.037 0.000 2.880 22 M HA 0.508 4.986 4.480 -0.002 0.000 0.269 22 M C -1.319 175.027 176.300 0.077 0.000 1.248 22 M CA -0.943 54.388 55.300 0.051 0.000 0.821 22 M CB 2.091 34.739 32.600 0.081 0.000 1.650 22 M HN 0.352 nan 8.290 nan 0.000 0.479 23 T N 1.098 115.696 114.554 0.075 0.000 3.331 23 T HA 0.393 4.741 4.350 -0.002 0.000 0.381 23 T C -0.349 174.462 174.700 0.185 0.000 1.656 23 T CA -0.420 61.734 62.100 0.090 0.000 1.453 23 T CB 0.186 69.029 68.868 -0.041 0.000 1.066 23 T HN 0.606 nan 8.240 nan 0.000 0.655 24 S N 3.626 119.478 115.700 0.253 0.000 2.562 24 S HA 0.349 4.817 4.470 -0.002 0.000 0.281 24 S C 0.437 175.173 174.600 0.225 0.000 1.333 24 S CA -0.507 57.804 58.200 0.184 0.000 1.052 24 S CB 0.591 63.848 63.200 0.094 0.000 0.884 24 S HN 0.839 nan 8.310 nan 0.000 0.506 25 D N 0.928 121.423 120.400 0.158 0.000 2.961 25 D HA 0.193 4.832 4.640 -0.002 0.000 0.257 25 D C -0.028 176.354 176.300 0.137 0.000 1.211 25 D CA -0.640 53.447 54.000 0.145 0.000 1.066 25 D CB -0.424 40.445 40.800 0.114 0.000 1.291 25 D HN 0.394 nan 8.370 nan 0.000 0.629 26 N N -0.921 117.834 118.700 0.092 0.000 2.276 26 N HA 0.086 4.824 4.740 -0.002 0.000 0.212 26 N C -0.669 174.843 175.510 0.004 0.000 1.127 26 N CA -0.219 52.858 53.050 0.046 0.000 0.834 26 N CB 0.010 38.500 38.487 0.006 0.000 1.014 26 N HN 0.293 nan 8.380 nan 0.000 0.491 27 D N 1.138 121.556 120.400 0.030 0.000 2.505 27 D HA 0.176 4.815 4.640 -0.002 0.000 0.242 27 D C 1.235 177.530 176.300 -0.009 0.000 1.136 27 D CA -0.440 53.567 54.000 0.012 0.000 0.954 27 D CB 0.215 41.032 40.800 0.029 0.000 1.002 27 D HN 0.048 nan 8.370 nan 0.000 0.512 28 L N 1.219 122.402 121.223 -0.066 0.000 2.085 28 L HA -0.255 4.084 4.340 -0.002 0.000 0.218 28 L C 2.133 178.800 176.870 -0.338 0.000 1.080 28 L CA 1.363 56.060 54.840 -0.238 0.000 0.776 28 L CB -0.393 41.475 42.059 -0.318 0.000 0.891 28 L HN 0.335 nan 8.230 nan 0.000 0.437 29 E N 0.677 120.819 120.200 -0.097 0.000 2.072 29 E HA -0.220 4.128 4.350 -0.002 0.000 0.191 29 E C 2.108 178.775 176.600 0.112 0.000 0.985 29 E CA 1.483 57.935 56.400 0.086 0.000 0.801 29 E CB -0.041 29.759 29.700 0.166 0.000 0.750 29 E HN 0.301 nan 8.360 nan 0.000 0.452 30 K N -0.172 120.268 120.400 0.066 0.000 2.025 30 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 30 K C 1.788 178.431 176.600 0.071 0.000 1.049 30 K CA 1.430 57.758 56.287 0.068 0.000 0.933 30 K CB -0.087 32.444 32.500 0.053 0.000 0.714 30 K HN 0.089 nan 8.250 nan 0.000 0.438 31 N N 0.565 119.306 118.700 0.069 0.000 2.069 31 N HA -0.199 4.539 4.740 -0.002 0.000 0.191 31 N C 1.679 177.270 175.510 0.134 0.000 1.031 31 N CA 1.234 54.344 53.050 0.101 0.000 0.852 31 N CB -0.527 38.027 38.487 0.112 0.000 1.018 31 N HN 0.191 nan 8.380 nan 0.000 0.423 32 F N 2.362 122.293 119.950 -0.030 0.000 2.134 32 F HA -0.119 4.406 4.527 -0.003 0.000 0.299 32 F C 2.304 178.122 175.800 0.030 0.000 1.097 32 F CA 1.298 59.294 58.000 -0.007 0.000 1.264 32 F CB -0.087 38.845 39.000 -0.113 0.000 1.001 32 F HN -0.070 nan 8.300 nan 0.000 0.479 33 Q N 0.468 120.275 119.800 0.012 0.000 2.167 33 Q HA -0.101 4.237 4.340 -0.002 0.000 0.202 33 Q C 2.502 178.438 176.000 -0.107 0.000 0.970 33 Q CA 1.351 57.116 55.803 -0.063 0.000 0.855 33 Q CB -0.993 27.786 28.738 0.068 0.000 0.911 33 Q HN 0.547 nan 8.270 nan 0.000 0.438 34 A N 0.999 123.792 122.820 -0.044 0.000 1.855 34 A HA -0.070 4.248 4.320 -0.002 0.000 0.215 34 A C 2.325 179.877 177.584 -0.053 0.000 1.191 34 A CA 1.950 53.973 52.037 -0.024 0.000 0.613 34 A CB -0.743 18.270 19.000 0.022 0.000 0.829 34 A HN 0.356 nan 8.150 nan 0.000 0.442 35 A N -0.273 122.516 122.820 -0.051 0.000 1.933 35 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 35 A C 2.137 179.629 177.584 -0.153 0.000 1.175 35 A CA 2.054 54.079 52.037 -0.020 0.000 0.628 35 A CB -0.457 18.658 19.000 0.192 0.000 0.814 35 A HN 0.577 nan 8.150 nan 0.000 0.444 36 K N -0.111 120.044 120.400 -0.408 0.000 2.057 36 K HA -0.236 4.083 4.320 -0.002 0.000 0.207 36 K C 1.984 178.465 176.600 -0.199 0.000 1.049 36 K CA 1.739 57.773 56.287 -0.423 0.000 0.931 36 K CB -0.299 31.798 32.500 -0.671 0.000 0.714 36 K HN 0.506 nan 8.250 nan 0.000 0.440 37 N N 0.343 118.955 118.700 -0.146 0.000 2.061 37 N HA -0.196 4.543 4.740 -0.002 0.000 0.193 37 N C 1.752 177.220 175.510 -0.069 0.000 1.030 37 N CA 2.161 55.165 53.050 -0.077 0.000 0.856 37 N CB -0.076 38.384 38.487 -0.045 0.000 1.023 37 N HN 0.217 nan 8.380 nan 0.000 0.424 38 M N -0.399 119.161 119.600 -0.067 0.000 2.175 38 M HA -0.040 4.438 4.480 -0.002 0.000 0.264 38 M C 1.894 178.150 176.300 -0.073 0.000 1.063 38 M CA 1.065 56.333 55.300 -0.054 0.000 1.119 38 M CB -0.188 32.379 32.600 -0.054 0.000 1.377 38 M HN 0.244 nan 8.290 nan 0.000 0.415 39 I N -0.023 120.487 120.570 -0.099 0.000 2.315 39 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 39 I C 2.103 178.053 176.117 -0.278 0.000 1.117 39 I CA 1.259 62.486 61.300 -0.122 0.000 1.404 39 I CB -0.475 37.486 38.000 -0.065 0.000 1.071 39 I HN 0.350 nan 8.210 nan 0.000 0.419 40 E N 0.921 120.918 120.200 -0.338 0.000 2.072 40 E HA -0.201 4.147 4.350 -0.002 0.000 0.191 40 E C 2.322 178.801 176.600 -0.200 0.000 0.985 40 E CA 1.010 57.119 56.400 -0.486 0.000 0.801 40 E CB -0.107 29.465 29.700 -0.215 0.000 0.750 40 E HN 0.472 nan 8.360 nan 0.000 0.452 41 R N 0.683 121.146 120.500 -0.061 0.000 2.115 41 R HA -0.065 4.273 4.340 -0.002 0.000 0.230 41 R C 2.355 178.737 176.300 0.137 0.000 1.111 41 R CA 1.066 57.201 56.100 0.059 0.000 0.976 41 R CB -0.278 30.093 30.300 0.117 0.000 0.870 41 R HN 0.103 nan 8.270 nan 0.000 0.445 42 A N 0.778 123.658 122.820 0.099 0.000 1.902 42 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 42 A C 2.409 180.070 177.584 0.129 0.000 1.181 42 A CA 1.687 53.823 52.037 0.164 0.000 0.623 42 A CB -1.163 17.863 19.000 0.044 0.000 0.818 42 A HN 0.448 nan 8.150 nan 0.000 0.443 43 G N -0.444 108.369 108.800 0.022 0.000 2.418 43 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.217 43 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.217 43 G C 1.459 176.431 174.900 0.121 0.000 1.158 43 G CA 1.108 46.257 45.100 0.082 0.000 0.771 43 G HN 0.695 nan 8.290 nan 0.000 0.545 44 E N 0.412 120.664 120.200 0.087 0.000 2.204 44 E HA -0.123 4.226 4.350 -0.002 0.000 0.195 44 E C 1.579 178.233 176.600 0.091 0.000 0.990 44 E CA 0.765 57.218 56.400 0.088 0.000 0.821 44 E CB -0.009 29.729 29.700 0.062 0.000 0.750 44 E HN 0.229 nan 8.360 nan 0.000 0.477 45 K N 0.565 121.043 120.400 0.130 0.000 2.417 45 K HA 0.045 4.364 4.320 -0.002 0.000 0.196 45 K C 0.080 176.832 176.600 0.253 0.000 1.023 45 K CA 0.071 56.456 56.287 0.163 0.000 1.122 45 K CB 0.353 32.977 32.500 0.208 0.000 0.850 45 K HN 0.094 nan 8.250 nan 0.000 0.521 46 K N 0.177 120.698 120.400 0.201 0.000 3.129 46 K HA -0.162 4.157 4.320 -0.002 0.000 0.273 46 K C -0.486 176.283 176.600 0.282 0.000 1.123 46 K CA 0.211 56.617 56.287 0.200 0.000 0.800 46 K CB -2.249 30.333 32.500 0.137 0.000 1.238 46 K HN 0.231 nan 8.250 nan 0.000 0.492 47 C N 1.078 120.550 119.300 0.287 0.000 2.644 47 C HA 0.051 4.509 4.460 -0.002 0.000 0.417 47 C C 1.974 177.067 174.990 0.172 0.000 1.304 47 C CA -0.388 58.768 59.018 0.229 0.000 2.035 47 C CB 0.552 28.346 27.740 0.090 0.000 2.673 47 C HN 0.441 nan 8.230 nan 0.000 0.602 48 E N 0.779 121.071 120.200 0.152 0.000 2.371 48 E HA 0.059 4.408 4.350 -0.002 0.000 0.194 48 E C 0.232 176.879 176.600 0.077 0.000 1.012 48 E CA 0.587 57.049 56.400 0.103 0.000 0.860 48 E CB 0.313 30.048 29.700 0.059 0.000 0.811 48 E HN 0.697 nan 8.360 nan 0.000 0.502 49 M N 0.681 120.325 119.600 0.073 0.000 2.426 49 M HA 0.203 4.682 4.480 -0.002 0.000 0.289 49 M C -2.045 174.266 176.300 0.018 0.000 1.168 49 M CA -0.696 54.623 55.300 0.032 0.000 0.933 49 M CB 2.130 34.710 32.600 -0.033 0.000 1.750 49 M HN -0.178 nan 8.290 nan 0.000 0.494 50 V N 0.384 120.238 119.914 -0.100 0.000 2.769 50 V HA 0.719 4.838 4.120 -0.002 0.000 0.312 50 V C -1.304 174.660 176.094 -0.216 0.000 1.061 50 V CA -0.683 61.596 62.300 -0.034 0.000 0.931 50 V CB 1.816 33.615 31.823 -0.039 0.000 1.010 50 V HN 0.719 nan 8.190 nan 0.000 0.433 51 F N 3.413 123.321 119.950 -0.070 0.000 2.449 51 F HA 0.676 5.202 4.527 -0.003 0.000 0.342 51 F C -0.175 175.570 175.800 -0.091 0.000 1.127 51 F CA -0.922 57.040 58.000 -0.063 0.000 0.975 51 F CB 1.651 40.635 39.000 -0.027 0.000 1.146 51 F HN 0.202 nan 8.300 nan 0.000 0.444 52 L N 5.436 126.629 121.223 -0.049 0.000 2.360 52 L HA 0.502 4.840 4.340 -0.002 0.000 0.271 52 L C -1.985 174.886 176.870 0.001 0.000 1.057 52 L CA -2.025 52.765 54.840 -0.082 0.000 0.803 52 L CB 1.310 43.165 42.059 -0.340 0.000 1.207 52 L HN 0.314 nan 8.230 nan 0.000 0.445 53 P HA 0.046 nan 4.420 nan 0.000 0.274 53 P C 0.552 177.954 177.300 0.171 0.000 1.260 53 P CA -0.287 62.895 63.100 0.136 0.000 0.793 53 P CB 1.282 33.065 31.700 0.137 0.000 1.048 54 E N 0.301 120.590 120.200 0.149 0.000 2.002 54 E HA -0.210 4.139 4.350 -0.002 0.000 0.213 54 E C 0.287 176.942 176.600 0.090 0.000 1.024 54 E CA 1.826 58.299 56.400 0.122 0.000 0.876 54 E CB -0.539 29.225 29.700 0.106 0.000 0.799 54 E HN 0.383 nan 8.360 nan 0.000 0.497 55 C N 2.220 121.510 119.300 -0.017 0.000 3.093 55 C HA 0.138 4.596 4.460 -0.002 0.000 0.515 55 C C 1.542 176.451 174.990 -0.136 0.000 1.253 55 C CA -0.676 58.247 59.018 -0.158 0.000 1.476 55 C CB -2.503 25.122 27.740 -0.193 0.000 1.873 55 C HN 0.484 nan 8.230 nan 0.000 0.632 56 F N 2.148 122.072 119.950 -0.043 0.000 2.250 56 F HA -0.183 4.343 4.527 -0.002 0.000 0.301 56 F C 1.779 177.614 175.800 0.059 0.000 1.077 56 F CA 1.907 59.910 58.000 0.005 0.000 1.348 56 F CB -0.676 38.306 39.000 -0.030 0.000 1.040 56 F HN 0.349 nan 8.300 nan 0.000 0.509 57 D N 0.868 120.698 120.400 -0.951 0.000 2.103 57 D HA -0.000 4.638 4.640 -0.002 0.000 0.199 57 D C 0.483 176.755 176.300 -0.047 0.000 0.978 57 D CA 1.547 55.253 54.000 -0.491 0.000 0.829 57 D CB -0.561 39.917 40.800 -0.536 0.000 0.981 57 D HN 0.493 nan 8.370 nan 0.000 0.464 58 F N -2.585 117.284 119.950 -0.134 0.000 2.890 58 F HA 0.482 5.007 4.527 -0.002 0.000 0.326 58 F C -2.136 173.621 175.800 -0.071 0.000 1.143 58 F CA -1.612 56.325 58.000 -0.105 0.000 0.906 58 F CB 0.720 39.619 39.000 -0.168 0.000 1.303 58 F HN -0.219 nan 8.300 nan 0.000 0.447 59 I N 2.053 122.709 120.570 0.143 0.000 2.468 59 I HA 0.569 4.738 4.170 -0.002 0.000 0.284 59 I C 0.342 176.578 176.117 0.199 0.000 1.038 59 I CA -0.767 60.572 61.300 0.064 0.000 1.083 59 I CB 1.568 39.493 38.000 -0.125 0.000 1.223 59 I HN 1.035 nan 8.210 nan 0.000 0.443 60 G N 5.127 114.086 108.800 0.264 0.000 2.562 60 G HA2 0.440 4.399 3.960 -0.002 0.000 0.275 60 G HA3 0.440 4.399 3.960 -0.002 0.000 0.275 60 G C 0.623 175.587 174.900 0.107 0.000 1.196 60 G CA -0.481 44.715 45.100 0.161 0.000 0.908 60 G HN 0.633 nan 8.290 nan 0.000 0.524 61 L N 0.167 121.437 121.223 0.077 0.000 2.558 61 L HA 0.193 4.531 4.340 -0.002 0.000 0.225 61 L C 0.554 177.481 176.870 0.095 0.000 1.128 61 L CA 0.294 55.177 54.840 0.072 0.000 0.868 61 L CB -0.639 41.449 42.059 0.048 0.000 1.006 61 L HN 0.790 nan 8.230 nan 0.000 0.454 62 N N -3.483 115.288 118.700 0.119 0.000 3.348 62 N HA 0.099 4.837 4.740 -0.002 0.000 0.233 62 N C -0.195 175.407 175.510 0.153 0.000 1.440 62 N CA -0.874 52.266 53.050 0.149 0.000 0.887 62 N CB 0.691 39.221 38.487 0.072 0.000 1.410 62 N HN -0.330 nan 8.380 nan 0.000 0.502 63 K N -0.336 120.118 120.400 0.091 0.000 2.020 63 K HA -0.155 4.163 4.320 -0.002 0.000 0.212 63 K C 0.838 177.425 176.600 -0.021 0.000 1.050 63 K CA 1.984 58.252 56.287 -0.032 0.000 0.929 63 K CB -0.430 31.916 32.500 -0.257 0.000 0.714 63 K HN 0.421 nan 8.250 nan 0.000 0.443 64 N N 0.883 119.562 118.700 -0.035 0.000 2.166 64 N HA -0.174 4.564 4.740 -0.002 0.000 0.186 64 N C 1.645 177.131 175.510 -0.041 0.000 1.019 64 N CA 1.101 54.127 53.050 -0.040 0.000 0.856 64 N CB -0.047 38.418 38.487 -0.038 0.000 0.993 64 N HN 0.308 nan 8.380 nan 0.000 0.426 65 E N 0.478 120.661 120.200 -0.029 0.000 2.107 65 E HA -0.108 4.241 4.350 -0.002 0.000 0.191 65 E C 1.490 178.011 176.600 -0.133 0.000 0.982 65 E CA 0.727 57.084 56.400 -0.071 0.000 0.809 65 E CB 0.094 29.767 29.700 -0.045 0.000 0.756 65 E HN 0.406 nan 8.360 nan 0.000 0.459 66 Q N -0.043 119.739 119.800 -0.030 0.000 2.291 66 Q HA -0.106 4.233 4.340 -0.002 0.000 0.205 66 Q C 2.164 178.152 176.000 -0.021 0.000 0.970 66 Q CA 0.838 56.653 55.803 0.020 0.000 0.876 66 Q CB 0.136 29.034 28.738 0.268 0.000 0.935 66 Q HN 0.464 nan 8.270 nan 0.000 0.455 67 I N 0.628 121.181 120.570 -0.029 0.000 2.333 67 I HA -0.211 3.958 4.170 -0.002 0.000 0.246 67 I C 1.455 177.529 176.117 -0.071 0.000 1.106 67 I CA 0.770 62.057 61.300 -0.022 0.000 1.411 67 I CB -0.179 37.804 38.000 -0.028 0.000 1.082 67 I HN 0.075 nan 8.210 nan 0.000 0.420 68 D N 1.317 121.649 120.400 -0.112 0.000 2.097 68 D HA -0.144 4.494 4.640 -0.002 0.000 0.195 68 D C 2.329 178.505 176.300 -0.206 0.000 0.989 68 D CA 1.327 55.251 54.000 -0.126 0.000 0.827 68 D CB -0.440 40.288 40.800 -0.120 0.000 0.966 68 D HN 0.257 nan 8.370 nan 0.000 0.456 69 L N 0.673 121.649 121.223 -0.411 0.000 2.131 69 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 69 L C 2.502 179.059 176.870 -0.523 0.000 1.092 69 L CA 1.006 55.402 54.840 -0.739 0.000 0.759 69 L CB -0.461 40.574 42.059 -1.706 0.000 0.903 69 L HN -0.023 nan 8.230 nan 0.000 0.435 70 A N -0.024 122.656 122.820 -0.233 0.000 1.902 70 A HA -0.216 4.102 4.320 -0.002 0.000 0.217 70 A C 2.338 179.982 177.584 0.100 0.000 1.181 70 A CA 1.743 53.859 52.037 0.132 0.000 0.623 70 A CB -0.411 18.714 19.000 0.209 0.000 0.818 70 A HN 0.338 nan 8.150 nan 0.000 0.443 71 M N -0.674 118.942 119.600 0.027 0.000 2.099 71 M HA -0.105 4.374 4.480 -0.002 0.000 0.262 71 M C 2.539 178.862 176.300 0.037 0.000 1.067 71 M CA 1.455 56.779 55.300 0.039 0.000 1.124 71 M CB -0.456 32.150 32.600 0.010 0.000 1.353 71 M HN 0.450 nan 8.290 nan 0.000 0.410 72 A N -0.160 122.660 122.820 -0.000 0.000 2.019 72 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 72 A C 2.157 179.819 177.584 0.131 0.000 1.164 72 A CA 2.001 54.055 52.037 0.029 0.000 0.644 72 A CB -0.939 18.056 19.000 -0.009 0.000 0.805 72 A HN 0.469 nan 8.150 nan 0.000 0.449 73 T N -0.373 114.274 114.554 0.156 0.000 2.770 73 T HA -0.105 4.243 4.350 -0.002 0.000 0.258 73 T C 1.755 176.608 174.700 0.255 0.000 1.039 73 T CA 1.395 63.676 62.100 0.302 0.000 1.143 73 T CB -0.393 68.663 68.868 0.313 0.000 0.866 73 T HN 0.580 nan 8.240 nan 0.000 0.428 74 D N 0.330 120.844 120.400 0.191 0.000 2.182 74 D HA -0.107 4.532 4.640 -0.002 0.000 0.201 74 D C 2.233 178.591 176.300 0.096 0.000 0.986 74 D CA 0.730 54.823 54.000 0.155 0.000 0.847 74 D CB -0.597 40.294 40.800 0.152 0.000 0.942 74 D HN 0.371 nan 8.370 nan 0.000 0.467 75 C N -0.287 119.052 119.300 0.065 0.000 2.475 75 C HA 0.112 4.570 4.460 -0.002 0.000 0.279 75 C C 2.298 177.251 174.990 -0.061 0.000 1.322 75 C CA 1.226 60.248 59.018 0.007 0.000 1.734 75 C CB -0.807 26.932 27.740 -0.003 0.000 2.005 75 C HN 0.432 nan 8.230 nan 0.000 0.495 76 E N -2.531 117.599 120.200 -0.118 0.000 2.406 76 E HA 0.060 4.408 4.350 -0.002 0.000 0.204 76 E C 1.532 177.822 176.600 -0.516 0.000 0.820 76 E CA 0.120 56.301 56.400 -0.364 0.000 1.136 76 E CB -0.091 29.258 29.700 -0.586 0.000 1.129 76 E HN 0.716 nan 8.360 nan 0.000 0.530 77 Y N -0.201 120.057 120.300 -0.069 0.000 2.397 77 Y HA 0.020 4.568 4.550 -0.003 0.000 0.292 77 Y C 2.234 178.218 175.900 0.140 0.000 1.115 77 Y CA 0.500 58.541 58.100 -0.099 0.000 1.208 77 Y CB -0.022 38.444 38.460 0.011 0.000 1.046 77 Y HN 0.113 nan 8.280 nan 0.000 0.552 78 M N 0.848 120.651 119.600 0.338 0.000 2.082 78 M HA -0.256 4.222 4.480 -0.002 0.000 0.258 78 M C 2.064 178.520 176.300 0.259 0.000 1.069 78 M CA 1.814 57.326 55.300 0.353 0.000 1.102 78 M CB -0.416 32.317 32.600 0.221 0.000 1.336 78 M HN 0.176 nan 8.290 nan 0.000 0.404 79 E N -0.269 120.000 120.200 0.115 0.000 2.106 79 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 79 E C 1.842 178.479 176.600 0.061 0.000 0.984 79 E CA 1.531 57.968 56.400 0.063 0.000 0.806 79 E CB -0.136 29.564 29.700 -0.000 0.000 0.750 79 E HN 0.506 nan 8.360 nan 0.000 0.458 80 K N -0.919 119.474 120.400 -0.011 0.000 2.152 80 K HA -0.177 4.141 4.320 -0.002 0.000 0.206 80 K C 2.015 178.705 176.600 0.150 0.000 1.048 80 K CA 1.460 57.718 56.287 -0.048 0.000 0.933 80 K CB -0.269 31.963 32.500 -0.447 0.000 0.721 80 K HN 0.286 nan 8.250 nan 0.000 0.447 81 Y N 0.736 121.212 120.300 0.295 0.000 2.200 81 Y HA -0.127 4.421 4.550 -0.003 0.000 0.290 81 Y C 2.369 178.351 175.900 0.137 0.000 1.137 81 Y CA 1.058 59.325 58.100 0.278 0.000 1.163 81 Y CB 0.072 38.680 38.460 0.246 0.000 0.988 81 Y HN -0.018 nan 8.280 nan 0.000 0.518 82 R N -0.130 120.513 120.500 0.238 0.000 2.120 82 R HA -0.165 4.174 4.340 -0.002 0.000 0.234 82 R C 1.963 178.312 176.300 0.081 0.000 1.123 82 R CA 1.232 57.398 56.100 0.110 0.000 0.975 82 R CB -0.205 30.133 30.300 0.063 0.000 0.866 82 R HN 0.307 nan 8.270 nan 0.000 0.446 83 E N 1.032 121.287 120.200 0.091 0.000 2.072 83 E HA -0.100 4.248 4.350 -0.002 0.000 0.191 83 E C 2.111 178.756 176.600 0.075 0.000 0.985 83 E CA 0.912 57.347 56.400 0.059 0.000 0.801 83 E CB -0.083 29.645 29.700 0.048 0.000 0.750 83 E HN 0.290 nan 8.360 nan 0.000 0.452 84 L N 0.264 121.576 121.223 0.147 0.000 2.046 84 L HA -0.188 4.150 4.340 -0.002 0.000 0.208 84 L C 2.553 179.544 176.870 0.201 0.000 1.077 84 L CA 1.212 56.182 54.840 0.216 0.000 0.747 84 L CB -0.519 41.696 42.059 0.261 0.000 0.896 84 L HN 0.063 nan 8.230 nan 0.000 0.432 85 A N 0.342 123.251 122.820 0.147 0.000 1.883 85 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 85 A C 2.384 180.005 177.584 0.062 0.000 1.186 85 A CA 1.879 53.971 52.037 0.091 0.000 0.624 85 A CB -0.511 18.498 19.000 0.015 0.000 0.822 85 A HN 0.361 nan 8.150 nan 0.000 0.444 86 R N -0.624 119.892 120.500 0.027 0.000 2.066 86 R HA -0.088 4.250 4.340 -0.002 0.000 0.232 86 R C 2.429 178.719 176.300 -0.017 0.000 1.131 86 R CA 1.484 57.586 56.100 0.003 0.000 0.955 86 R CB -0.350 29.944 30.300 -0.009 0.000 0.851 86 R HN 0.619 nan 8.270 nan 0.000 0.432 87 K N 0.444 120.802 120.400 -0.071 0.000 2.032 87 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 87 K C 1.181 177.623 176.600 -0.264 0.000 1.048 87 K CA 1.425 57.584 56.287 -0.214 0.000 0.927 87 K CB 0.030 32.307 32.500 -0.371 0.000 0.712 87 K HN 0.334 nan 8.250 nan 0.000 0.441 88 H N 0.198 119.301 119.070 0.056 0.000 2.538 88 H HA 0.030 4.584 4.556 -0.003 0.000 0.286 88 H C 0.006 175.381 175.328 0.078 0.000 1.035 88 H CA 0.172 56.260 56.048 0.065 0.000 1.169 88 H CB -0.414 29.388 29.762 0.068 0.000 1.417 88 H HN 0.348 nan 8.280 nan 0.000 0.567 89 N N 1.198 119.977 118.700 0.132 0.000 2.698 89 N HA -0.213 4.525 4.740 -0.002 0.000 0.258 89 N C -0.753 174.870 175.510 0.187 0.000 0.978 89 N CA 0.279 53.410 53.050 0.134 0.000 0.777 89 N CB -1.102 37.453 38.487 0.114 0.000 0.907 89 N HN 0.553 nan 8.380 nan 0.000 0.543 90 I N -0.237 120.452 120.570 0.198 0.000 2.828 90 I HA 0.499 4.668 4.170 -0.002 0.000 0.302 90 I C -0.520 175.747 176.117 0.249 0.000 1.101 90 I CA -1.087 60.351 61.300 0.230 0.000 1.031 90 I CB 0.776 38.882 38.000 0.177 0.000 1.231 90 I HN 0.059 nan 8.210 nan 0.000 0.427 91 W N 6.397 127.676 121.300 -0.035 0.000 2.313 91 W HA 0.560 5.219 4.660 -0.003 0.000 0.328 91 W C -0.805 175.619 176.519 -0.157 0.000 1.197 91 W CA -0.158 57.134 57.345 -0.087 0.000 1.235 91 W CB 0.831 30.223 29.460 -0.113 0.000 1.158 91 W HN 0.154 nan 8.180 nan 0.000 0.578 92 L N 2.505 123.711 121.223 -0.028 0.000 2.342 92 L HA 0.503 4.841 4.340 -0.002 0.000 0.271 92 L C 0.036 176.768 176.870 -0.229 0.000 1.008 92 L CA -1.038 53.708 54.840 -0.157 0.000 0.818 92 L CB 1.846 43.820 42.059 -0.141 0.000 1.296 92 L HN 0.275 nan 8.230 nan 0.000 0.427 93 S N 3.175 118.663 115.700 -0.354 0.000 2.667 93 S HA 0.518 4.987 4.470 -0.002 0.000 0.304 93 S C -0.672 173.771 174.600 -0.263 0.000 1.135 93 S CA -0.598 57.459 58.200 -0.238 0.000 1.125 93 S CB 0.242 63.187 63.200 -0.426 0.000 0.996 93 S HN 0.481 nan 8.310 nan 0.000 0.474 94 L N 5.011 126.069 121.223 -0.275 0.000 2.328 94 L HA 0.356 4.694 4.340 -0.002 0.000 0.280 94 L C 1.855 178.569 176.870 -0.260 0.000 1.111 94 L CA -0.647 53.807 54.840 -0.642 0.000 0.909 94 L CB 0.358 41.959 42.059 -0.764 0.000 1.277 94 L HN 0.889 nan 8.230 nan 0.000 0.433 95 G N 2.307 110.935 108.800 -0.288 0.000 2.743 95 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.222 95 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.222 95 G C 0.861 175.743 174.900 -0.031 0.000 1.085 95 G CA 0.821 45.768 45.100 -0.256 0.000 0.716 95 G HN 0.863 nan 8.290 nan 0.000 0.604 96 G N -0.888 108.048 108.800 0.226 0.000 2.681 96 G HA2 0.348 4.307 3.960 -0.002 0.000 0.232 96 G HA3 0.348 4.307 3.960 -0.002 0.000 0.232 96 G C -0.279 174.667 174.900 0.077 0.000 3.566 96 G CA -0.406 44.799 45.100 0.175 0.000 0.726 96 G HN 0.901 nan 8.290 nan 0.000 0.465 97 L N -1.079 120.242 121.223 0.162 0.000 2.439 97 L HA 0.843 5.181 4.340 -0.002 0.000 0.261 97 L C 0.189 177.046 176.870 -0.021 0.000 1.153 97 L CA -1.072 53.722 54.840 -0.076 0.000 0.808 97 L CB 0.124 42.218 42.059 0.058 0.000 1.126 97 L HN 0.266 nan 8.230 nan 0.000 0.460 98 H N 0.414 119.437 119.070 -0.079 0.000 3.205 98 H HA 0.184 4.738 4.556 -0.002 0.000 0.262 98 H C -0.667 174.811 175.328 0.250 0.000 1.333 98 H CA 0.241 56.335 56.048 0.076 0.000 1.499 98 H CB -0.797 29.016 29.762 0.085 0.000 1.609 98 H HN 0.651 nan 8.280 nan 0.000 0.498 99 H N 3.541 122.773 119.070 0.271 0.000 3.157 99 H HA 0.042 4.596 4.556 -0.002 0.000 0.260 99 H C 0.263 175.800 175.328 0.349 0.000 1.232 99 H CA -0.720 55.531 56.048 0.338 0.000 1.488 99 H CB 0.198 30.209 29.762 0.416 0.000 1.548 99 H HN 0.503 nan 8.280 nan 0.000 0.487 100 K N 4.428 125.087 120.400 0.432 0.000 2.472 100 K HA -0.104 4.215 4.320 -0.002 0.000 0.280 100 K C -0.581 176.091 176.600 0.119 0.000 1.028 100 K CA -0.072 56.343 56.287 0.214 0.000 1.045 100 K CB 0.337 32.954 32.500 0.195 0.000 0.902 100 K HN 0.591 nan 8.250 nan 0.000 0.478 101 D N 5.826 126.147 120.400 -0.132 0.000 2.317 101 D HA 0.201 4.840 4.640 -0.002 0.000 0.234 101 D C -1.887 174.373 176.300 -0.067 0.000 1.112 101 D CA -2.446 51.407 54.000 -0.245 0.000 0.840 101 D CB 1.629 41.947 40.800 -0.804 0.000 1.078 101 D HN 0.298 nan 8.370 nan 0.000 0.486 102 P HA -0.167 nan 4.420 nan 0.000 0.218 102 P C 0.490 177.798 177.300 0.013 0.000 1.147 102 P CA 1.242 64.370 63.100 0.048 0.000 0.827 102 P CB 0.185 31.936 31.700 0.085 0.000 0.778 103 S N -3.893 111.800 115.700 -0.012 0.000 2.593 103 S HA 0.214 4.682 4.470 -0.002 0.000 0.236 103 S C 0.233 174.802 174.600 -0.052 0.000 0.991 103 S CA -0.265 57.922 58.200 -0.021 0.000 0.963 103 S CB -0.106 63.090 63.200 -0.007 0.000 0.865 103 S HN -0.071 nan 8.310 nan 0.000 0.488 104 D N 0.787 121.140 120.400 -0.079 0.000 2.826 104 D HA 0.467 5.105 4.640 -0.002 0.000 0.239 104 D C 0.681 176.947 176.300 -0.057 0.000 1.329 104 D CA 0.002 53.961 54.000 -0.069 0.000 0.854 104 D CB 0.666 41.394 40.800 -0.120 0.000 1.494 104 D HN 0.086 nan 8.370 nan 0.000 0.540 105 A N 1.531 124.332 122.820 -0.031 0.000 2.076 105 A HA 0.084 4.403 4.320 -0.002 0.000 0.220 105 A C 2.037 179.595 177.584 -0.042 0.000 1.160 105 A CA 1.788 53.808 52.037 -0.028 0.000 0.653 105 A CB -0.098 18.891 19.000 -0.018 0.000 0.801 105 A HN 0.501 nan 8.150 nan 0.000 0.455 106 A N -1.290 121.508 122.820 -0.037 0.000 2.021 106 A HA 0.111 4.430 4.320 -0.002 0.000 0.216 106 A C 0.683 178.032 177.584 -0.392 0.000 1.163 106 A CA 0.776 52.705 52.037 -0.179 0.000 0.676 106 A CB -0.282 18.620 19.000 -0.163 0.000 0.818 106 A HN 0.575 nan 8.150 nan 0.000 0.453 107 H N -0.211 118.775 119.070 -0.140 0.000 2.418 107 H HA 0.331 4.886 4.556 -0.003 0.000 0.238 107 H C -2.768 172.373 175.328 -0.312 0.000 1.403 107 H CA -2.154 53.786 56.048 -0.179 0.000 1.419 107 H CB 0.447 30.087 29.762 -0.203 0.000 1.463 107 H HN 0.312 nan 8.280 nan 0.000 0.515 108 P HA -0.012 nan 4.420 nan 0.000 0.276 108 P C 0.059 177.267 177.300 -0.153 0.000 1.261 108 P CA -0.423 62.572 63.100 -0.174 0.000 0.800 108 P CB 1.583 33.334 31.700 0.085 0.000 1.066 109 W N -0.085 121.235 121.300 0.034 0.000 2.253 109 W HA 0.218 4.877 4.660 -0.002 0.000 0.348 109 W C 0.815 177.365 176.519 0.051 0.000 1.229 109 W CA 0.174 57.533 57.345 0.024 0.000 1.335 109 W CB 0.291 29.747 29.460 -0.005 0.000 1.165 109 W HN 0.288 nan 8.180 nan 0.000 0.631 110 N N 1.272 120.132 118.700 0.266 0.000 2.699 110 N HA 0.133 4.872 4.740 -0.002 0.000 0.232 110 N C -1.128 174.490 175.510 0.181 0.000 1.027 110 N CA 0.205 53.334 53.050 0.133 0.000 0.920 110 N CB 0.607 39.144 38.487 0.084 0.000 1.148 110 N HN 0.124 nan 8.380 nan 0.000 0.509 111 T N 2.270 116.958 114.554 0.224 0.000 2.799 111 T HA 0.134 4.482 4.350 -0.002 0.000 0.286 111 T C -0.208 174.658 174.700 0.276 0.000 0.973 111 T CA -0.237 61.996 62.100 0.221 0.000 1.035 111 T CB 0.743 69.740 68.868 0.215 0.000 0.932 111 T HN 0.388 nan 8.240 nan 0.000 0.469 112 H N 3.641 122.830 119.070 0.199 0.000 2.597 112 H HA 0.532 5.086 4.556 -0.002 0.000 0.303 112 H C -0.804 174.597 175.328 0.123 0.000 1.057 112 H CA -0.871 55.299 56.048 0.203 0.000 1.261 112 H CB 0.378 30.320 29.762 0.300 0.000 1.397 112 H HN 0.396 nan 8.280 nan 0.000 0.461 113 L N 5.896 127.309 121.223 0.317 0.000 2.317 113 L HA 0.314 4.652 4.340 -0.002 0.000 0.281 113 L C -0.766 176.136 176.870 0.053 0.000 1.024 113 L CA -1.088 53.817 54.840 0.109 0.000 0.810 113 L CB 1.590 43.673 42.059 0.040 0.000 1.240 113 L HN 0.633 nan 8.230 nan 0.000 0.427 114 I N 4.360 124.910 120.570 -0.033 0.000 2.382 114 I HA 0.382 4.551 4.170 -0.002 0.000 0.285 114 I C -0.173 175.845 176.117 -0.165 0.000 1.007 114 I CA -0.065 61.198 61.300 -0.062 0.000 1.142 114 I CB 1.338 39.335 38.000 -0.004 0.000 1.289 114 I HN 0.301 nan 8.210 nan 0.000 0.453 115 I N 6.016 126.449 120.570 -0.228 0.000 2.377 115 I HA 0.316 4.485 4.170 -0.002 0.000 0.293 115 I C -0.135 175.572 176.117 -0.684 0.000 0.987 115 I CA -0.882 60.211 61.300 -0.346 0.000 1.185 115 I CB 1.431 39.310 38.000 -0.202 0.000 1.341 115 I HN 0.539 nan 8.210 nan 0.000 0.455 116 D N 3.425 123.222 120.400 -1.005 0.000 2.478 116 D HA 0.128 4.767 4.640 -0.002 0.000 0.269 116 D C 0.915 176.710 176.300 -0.842 0.000 1.232 116 D CA -0.585 52.356 54.000 -1.765 0.000 1.059 116 D CB 0.547 40.445 40.800 -1.504 0.000 1.104 116 D HN 0.332 nan 8.370 nan 0.000 0.566 117 S N -1.029 114.330 115.700 -0.569 0.000 2.440 117 S HA -0.130 4.338 4.470 -0.002 0.000 0.240 117 S C 0.563 175.114 174.600 -0.082 0.000 1.014 117 S CA 1.191 59.340 58.200 -0.084 0.000 0.980 117 S CB -0.337 62.946 63.200 0.139 0.000 0.775 117 S HN 0.482 nan 8.310 nan 0.000 0.499 118 D N -0.140 120.177 120.400 -0.138 0.000 2.368 118 D HA 0.264 4.903 4.640 -0.002 0.000 0.218 118 D C 1.238 177.480 176.300 -0.097 0.000 1.112 118 D CA 0.470 54.418 54.000 -0.086 0.000 0.834 118 D CB 0.205 40.966 40.800 -0.065 0.000 0.953 118 D HN 0.412 nan 8.370 nan 0.000 0.505 119 G N 0.885 109.602 108.800 -0.139 0.000 2.160 119 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.251 119 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.251 119 G C 0.243 175.072 174.900 -0.118 0.000 1.008 119 G CA 0.084 45.122 45.100 -0.104 0.000 0.724 119 G HN 0.286 nan 8.290 nan 0.000 0.514 120 V N 1.062 120.868 119.914 -0.180 0.000 2.427 120 V HA 0.495 4.614 4.120 -0.002 0.000 0.286 120 V C 1.055 177.031 176.094 -0.197 0.000 1.034 120 V CA -0.153 62.054 62.300 -0.156 0.000 0.893 120 V CB 1.627 33.365 31.823 -0.142 0.000 0.982 120 V HN 0.329 nan 8.190 nan 0.000 0.452 121 T N 5.562 120.037 114.554 -0.132 0.000 2.829 121 T HA 0.085 4.433 4.350 -0.002 0.000 0.293 121 T C 1.007 175.627 174.700 -0.132 0.000 0.970 121 T CA 0.062 62.087 62.100 -0.126 0.000 1.168 121 T CB 0.525 69.346 68.868 -0.078 0.000 0.911 121 T HN 0.548 nan 8.240 nan 0.000 0.535 122 R N 1.451 121.855 120.500 -0.158 0.000 2.254 122 R HA 0.551 4.889 4.340 -0.002 0.000 0.193 122 R C 0.286 176.566 176.300 -0.034 0.000 0.929 122 R CA 0.291 56.325 56.100 -0.110 0.000 1.038 122 R CB 0.412 30.609 30.300 -0.172 0.000 1.009 122 R HN 0.798 nan 8.270 nan 0.000 0.512 123 A N -0.602 122.195 122.820 -0.039 0.000 2.583 123 A HA 0.558 4.877 4.320 -0.002 0.000 0.292 123 A C -1.736 175.839 177.584 -0.016 0.000 1.045 123 A CA -0.738 51.290 52.037 -0.016 0.000 0.672 123 A CB 1.079 20.075 19.000 -0.006 0.000 1.283 123 A HN 0.086 nan 8.150 nan 0.000 0.419 124 E N 0.194 120.398 120.200 0.007 0.000 2.281 124 E HA 0.395 4.744 4.350 -0.002 0.000 0.266 124 E C -2.176 174.468 176.600 0.073 0.000 0.893 124 E CA -0.363 56.052 56.400 0.024 0.000 0.798 124 E CB 2.229 31.917 29.700 -0.020 0.000 1.245 124 E HN 0.602 nan 8.360 nan 0.000 0.410 125 Y N 3.153 123.460 120.300 0.011 0.000 2.335 125 Y HA 0.379 4.928 4.550 -0.003 0.000 0.338 125 Y C -0.936 175.021 175.900 0.095 0.000 0.977 125 Y CA -0.628 57.498 58.100 0.044 0.000 1.114 125 Y CB 0.964 39.453 38.460 0.047 0.000 1.182 125 Y HN 0.410 nan 8.280 nan 0.000 0.463 126 N N 6.034 124.274 118.700 -0.766 0.000 2.419 126 N HA 0.170 4.908 4.740 -0.002 0.000 0.277 126 N C -1.177 173.789 175.510 -0.907 0.000 1.006 126 N CA -0.906 51.816 53.050 -0.546 0.000 0.923 126 N CB 1.087 39.383 38.487 -0.318 0.000 1.140 126 N HN 0.542 nan 8.380 nan 0.000 0.488 127 K N 3.099 123.269 120.400 -0.383 0.000 2.440 127 K HA -0.069 4.250 4.320 -0.002 0.000 0.275 127 K C 0.760 177.333 176.600 -0.044 0.000 1.082 127 K CA 0.213 56.480 56.287 -0.034 0.000 1.135 127 K CB 0.379 32.995 32.500 0.193 0.000 0.864 127 K HN 0.574 nan 8.250 nan 0.000 0.479 128 L N 3.379 124.615 121.223 0.022 0.000 2.209 128 L HA -0.011 4.327 4.340 -0.002 0.000 0.207 128 L C 0.322 176.996 176.870 -0.326 0.000 1.094 128 L CA 0.527 55.257 54.840 -0.184 0.000 0.790 128 L CB -0.188 41.712 42.059 -0.266 0.000 0.932 128 L HN 0.636 nan 8.230 nan 0.000 0.447 129 H N 0.545 119.672 119.070 0.094 0.000 2.504 129 H HA 0.558 5.112 4.556 -0.003 0.000 0.322 129 H C -0.656 174.901 175.328 0.381 0.000 1.055 129 H CA -0.314 55.802 56.048 0.113 0.000 1.231 129 H CB 1.036 30.700 29.762 -0.163 0.000 1.417 129 H HN -0.035 nan 8.280 nan 0.000 0.472 130 L N 2.856 124.303 121.223 0.374 0.000 2.346 130 L HA 0.329 4.668 4.340 -0.002 0.000 0.274 130 L C -0.605 176.328 176.870 0.104 0.000 1.007 130 L CA -1.017 53.955 54.840 0.221 0.000 0.818 130 L CB 1.601 43.733 42.059 0.122 0.000 1.284 130 L HN 0.482 nan 8.230 nan 0.000 0.424 131 F N 2.267 122.026 119.950 -0.320 0.000 2.413 131 F HA 0.278 4.804 4.527 -0.003 0.000 0.359 131 F C -0.307 175.411 175.800 -0.137 0.000 1.122 131 F CA -0.220 57.525 58.000 -0.425 0.000 1.160 131 F CB 0.333 38.926 39.000 -0.678 0.000 1.146 131 F HN 0.348 nan 8.300 nan 0.000 0.514 132 D N 6.273 126.310 120.400 -0.605 0.000 2.471 132 D HA 0.298 4.937 4.640 -0.002 0.000 0.245 132 D C -1.444 174.524 176.300 -0.553 0.000 1.116 132 D CA -0.164 53.593 54.000 -0.406 0.000 0.853 132 D CB 1.750 42.451 40.800 -0.165 0.000 1.123 132 D HN 0.417 nan 8.370 nan 0.000 0.540 133 L N 2.969 123.925 121.223 -0.445 0.000 2.345 133 L HA 0.495 4.833 4.340 -0.002 0.000 0.274 133 L C -0.955 175.854 176.870 -0.103 0.000 0.999 133 L CA -0.611 54.055 54.840 -0.289 0.000 0.849 133 L CB 1.608 43.546 42.059 -0.203 0.000 1.220 133 L HN 0.132 nan 8.230 nan 0.000 0.422 134 E N 5.575 125.731 120.200 -0.073 0.000 2.346 134 E HA 0.398 4.746 4.350 -0.002 0.000 0.239 134 E C -1.421 175.171 176.600 -0.013 0.000 0.943 134 E CA -0.053 56.329 56.400 -0.030 0.000 0.751 134 E CB 0.312 29.995 29.700 -0.028 0.000 1.241 134 E HN 0.630 nan 8.360 nan 0.000 0.423 135 I N 6.759 127.329 120.570 0.001 0.000 2.347 135 I HA 0.237 4.406 4.170 -0.002 0.000 0.283 135 I C -1.555 174.568 176.117 0.010 0.000 1.058 135 I CA -2.386 58.919 61.300 0.008 0.000 1.202 135 I CB 1.349 39.360 38.000 0.018 0.000 1.386 135 I HN 0.403 nan 8.210 nan 0.000 0.475 136 P HA -0.264 nan 4.420 nan 0.000 0.221 136 P C 1.420 178.726 177.300 0.009 0.000 1.153 136 P CA 1.435 64.539 63.100 0.007 0.000 0.858 136 P CB 0.263 31.966 31.700 0.005 0.000 0.783 137 G N -0.474 108.333 108.800 0.011 0.000 2.688 137 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.211 137 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.211 137 G C 1.177 176.086 174.900 0.015 0.000 1.399 137 G CA 0.444 45.551 45.100 0.012 0.000 0.901 137 G HN 0.199 nan 8.290 nan 0.000 0.555 138 K N -0.407 120.004 120.400 0.018 0.000 2.374 138 K HA 0.302 4.621 4.320 -0.002 0.000 0.196 138 K C -0.411 176.205 176.600 0.027 0.000 1.023 138 K CA 0.031 56.331 56.287 0.021 0.000 1.103 138 K CB 0.742 33.255 32.500 0.021 0.000 0.848 138 K HN 0.297 nan 8.250 nan 0.000 0.528 139 V N -2.130 117.801 119.914 0.028 0.000 3.120 139 V HA 0.512 4.630 4.120 -0.002 0.000 0.303 139 V C -1.237 174.877 176.094 0.033 0.000 1.238 139 V CA -1.312 61.010 62.300 0.036 0.000 1.008 139 V CB 2.223 34.076 31.823 0.049 0.000 1.064 139 V HN 0.044 nan 8.190 nan 0.000 0.434 140 R N 2.705 123.230 120.500 0.042 0.000 3.039 140 R HA 0.477 4.815 4.340 -0.002 0.000 0.264 140 R C -2.413 173.925 176.300 0.063 0.000 1.708 140 R CA -0.539 55.584 56.100 0.039 0.000 1.134 140 R CB 1.370 31.691 30.300 0.034 0.000 1.386 140 R HN 0.752 nan 8.270 nan 0.000 0.477 141 L N 5.833 127.095 121.223 0.065 0.000 2.318 141 L HA 0.520 4.858 4.340 -0.002 0.000 0.277 141 L C -1.017 175.894 176.870 0.068 0.000 1.008 141 L CA -0.438 54.463 54.840 0.102 0.000 0.846 141 L CB 1.643 43.808 42.059 0.176 0.000 1.220 141 L HN 0.666 nan 8.230 nan 0.000 0.423 142 M N 4.010 123.683 119.600 0.122 0.000 2.018 142 M HA 0.236 4.714 4.480 -0.002 0.000 0.311 142 M C 0.977 177.394 176.300 0.196 0.000 0.928 142 M CA -0.145 55.221 55.300 0.109 0.000 0.911 142 M CB 1.378 34.040 32.600 0.103 0.000 1.447 142 M HN 0.543 nan 8.290 nan 0.000 0.407 143 E N 1.875 122.142 120.200 0.111 0.000 2.208 143 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 143 E C 1.265 177.970 176.600 0.176 0.000 0.988 143 E CA 1.369 57.840 56.400 0.119 0.000 0.828 143 E CB 0.538 30.270 29.700 0.052 0.000 0.763 143 E HN 0.691 nan 8.360 nan 0.000 0.478 144 S N -0.273 115.508 115.700 0.134 0.000 2.603 144 S HA 0.002 4.471 4.470 -0.002 0.000 0.229 144 S C 1.194 175.895 174.600 0.169 0.000 0.972 144 S CA 0.273 58.559 58.200 0.143 0.000 0.935 144 S CB 0.050 63.309 63.200 0.099 0.000 0.769 144 S HN 0.275 nan 8.310 nan 0.000 0.536 145 E N -0.457 119.833 120.200 0.150 0.000 2.452 145 E HA 0.177 4.526 4.350 -0.002 0.000 0.197 145 E C -0.048 176.357 176.600 -0.326 0.000 1.022 145 E CA 0.265 56.625 56.400 -0.067 0.000 0.890 145 E CB 0.134 29.777 29.700 -0.094 0.000 0.918 145 E HN 0.674 nan 8.360 nan 0.000 0.496 146 F N -0.541 119.322 119.950 -0.145 0.000 2.746 146 F HA 0.281 4.806 4.527 -0.003 0.000 0.320 146 F C 0.668 176.404 175.800 -0.106 0.000 1.097 146 F CA -0.148 57.777 58.000 -0.126 0.000 1.195 146 F CB 1.027 40.011 39.000 -0.027 0.000 1.056 146 F HN -0.253 nan 8.300 nan 0.000 0.562 147 S N -0.728 115.029 115.700 0.094 0.000 2.790 147 S HA 0.563 5.032 4.470 -0.002 0.000 0.292 147 S C -1.444 173.222 174.600 0.110 0.000 1.197 147 S CA -0.971 57.273 58.200 0.074 0.000 0.851 147 S CB 2.874 66.125 63.200 0.086 0.000 1.217 147 S HN 0.045 nan 8.310 nan 0.000 0.526 148 K N 0.468 120.894 120.400 0.043 0.000 2.553 148 K HA 0.709 5.028 4.320 -0.002 0.000 0.250 148 K C -0.902 175.743 176.600 0.075 0.000 0.953 148 K CA -0.643 55.652 56.287 0.013 0.000 0.800 148 K CB 1.597 33.993 32.500 -0.174 0.000 1.243 148 K HN 0.786 nan 8.250 nan 0.000 0.435 149 A N 2.620 125.488 122.820 0.081 0.000 2.406 149 A HA 0.493 4.811 4.320 -0.002 0.000 0.243 149 A C 0.674 178.340 177.584 0.138 0.000 1.082 149 A CA 0.395 52.483 52.037 0.084 0.000 0.786 149 A CB 0.160 19.174 19.000 0.022 0.000 1.029 149 A HN 0.907 nan 8.150 nan 0.000 0.495 150 G N -0.728 108.101 108.800 0.050 0.000 2.527 150 G HA2 0.380 4.339 3.960 -0.002 0.000 0.279 150 G HA3 0.380 4.339 3.960 -0.002 0.000 0.279 150 G C 0.531 175.428 174.900 -0.006 0.000 1.374 150 G CA 0.783 45.876 45.100 -0.011 0.000 1.053 150 G HN 0.751 nan 8.290 nan 0.000 0.539 151 T N -0.727 113.799 114.554 -0.046 0.000 3.028 151 T HA 0.234 4.583 4.350 -0.002 0.000 0.262 151 T C 0.238 174.916 174.700 -0.036 0.000 0.916 151 T CA 0.101 62.188 62.100 -0.021 0.000 0.873 151 T CB 0.212 69.090 68.868 0.016 0.000 1.232 151 T HN 0.570 nan 8.240 nan 0.000 0.529 152 E N 0.725 120.893 120.200 -0.054 0.000 2.369 152 E HA 0.488 4.837 4.350 -0.002 0.000 0.270 152 E C -1.039 175.547 176.600 -0.023 0.000 0.909 152 E CA -0.945 55.436 56.400 -0.032 0.000 0.775 152 E CB 1.528 31.225 29.700 -0.006 0.000 1.270 152 E HN 0.024 nan 8.360 nan 0.000 0.445 153 M N 2.066 121.634 119.600 -0.054 0.000 2.105 153 M HA 0.286 4.765 4.480 -0.002 0.000 0.350 153 M C -0.683 175.721 176.300 0.174 0.000 1.308 153 M CA -0.512 54.724 55.300 -0.106 0.000 1.108 153 M CB -0.228 32.025 32.600 -0.578 0.000 1.622 153 M HN 0.418 nan 8.290 nan 0.000 0.468 154 I N 7.986 128.763 120.570 0.346 0.000 2.297 154 I HA 0.273 4.441 4.170 -0.002 0.000 0.291 154 I C -1.618 174.769 176.117 0.450 0.000 1.033 154 I CA -1.858 59.657 61.300 0.358 0.000 1.253 154 I CB 0.770 38.950 38.000 0.300 0.000 1.396 154 I HN 0.411 nan 8.210 nan 0.000 0.476 155 P HA 0.176 nan 4.420 nan 0.000 0.271 155 P C -2.630 174.630 177.300 -0.067 0.000 1.233 155 P CA -1.205 61.893 63.100 -0.003 0.000 0.789 155 P CB -0.406 31.271 31.700 -0.038 0.000 0.951 156 P HA -0.016 nan 4.420 nan 0.000 0.267 156 P C -0.419 176.829 177.300 -0.085 0.000 1.200 156 P CA 0.290 63.307 63.100 -0.138 0.000 0.772 156 P CB 0.217 31.806 31.700 -0.184 0.000 0.855 157 V N 1.521 121.400 119.914 -0.059 0.000 2.532 157 V HA 0.288 4.406 4.120 -0.002 0.000 0.295 157 V C 0.468 176.544 176.094 -0.030 0.000 1.041 157 V CA -0.720 61.570 62.300 -0.017 0.000 0.926 157 V CB 1.305 33.146 31.823 0.030 0.000 0.992 157 V HN 0.431 nan 8.190 nan 0.000 0.457 158 D N 2.876 123.263 120.400 -0.021 0.000 2.304 158 D HA 0.515 5.154 4.640 -0.002 0.000 0.250 158 D C 0.324 176.555 176.300 -0.116 0.000 1.107 158 D CA 0.335 54.291 54.000 -0.072 0.000 0.885 158 D CB 1.986 42.751 40.800 -0.058 0.000 1.192 158 D HN 0.917 nan 8.370 nan 0.000 0.436 159 T N -1.689 112.689 114.554 -0.293 0.000 2.865 159 T HA 0.417 4.766 4.350 -0.002 0.000 0.294 159 T C -2.246 172.033 174.700 -0.701 0.000 1.119 159 T CA -1.402 60.282 62.100 -0.694 0.000 1.007 159 T CB 2.238 70.749 68.868 -0.596 0.000 1.225 159 T HN -0.045 nan 8.240 nan 0.000 0.515 160 P HA 0.039 nan 4.420 nan 0.000 0.225 160 P C 1.408 178.231 177.300 -0.795 0.000 1.148 160 P CA 0.777 63.473 63.100 -0.674 0.000 0.779 160 P CB -0.259 31.065 31.700 -0.627 0.000 0.780 161 I N -5.253 114.903 120.570 -0.690 0.000 3.956 161 I HA 0.504 4.673 4.170 -0.002 0.000 0.333 161 I C 0.667 176.524 176.117 -0.434 0.000 1.302 161 I CA -0.098 60.796 61.300 -0.677 0.000 1.122 161 I CB 0.030 37.860 38.000 -0.283 0.000 1.013 161 I HN -0.053 nan 8.210 nan 0.000 0.405 162 G N 1.381 109.965 108.800 -0.360 0.000 2.331 162 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.402 162 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.402 162 G C -1.230 173.575 174.900 -0.158 0.000 1.275 162 G CA -1.043 43.934 45.100 -0.205 0.000 1.003 162 G HN 0.134 nan 8.290 nan 0.000 0.500 163 R N 0.024 120.456 120.500 -0.113 0.000 2.288 163 R HA 0.327 4.666 4.340 -0.002 0.000 0.330 163 R C -0.335 175.911 176.300 -0.090 0.000 1.069 163 R CA -0.480 55.557 56.100 -0.106 0.000 0.941 163 R CB 0.523 30.756 30.300 -0.111 0.000 0.998 163 R HN 0.527 nan 8.270 nan 0.000 0.452 164 L N 3.003 124.178 121.223 -0.080 0.000 2.265 164 L HA 0.425 4.763 4.340 -0.002 0.000 0.289 164 L C 0.295 177.111 176.870 -0.090 0.000 1.033 164 L CA -0.159 54.649 54.840 -0.054 0.000 0.814 164 L CB 1.503 43.562 42.059 -0.001 0.000 1.203 164 L HN 0.624 nan 8.230 nan 0.000 0.423 165 G N 5.600 114.333 108.800 -0.112 0.000 2.503 165 G HA2 0.517 4.476 3.960 -0.002 0.000 0.257 165 G HA3 0.517 4.476 3.960 -0.002 0.000 0.257 165 G C -0.959 173.818 174.900 -0.205 0.000 1.214 165 G CA -0.579 44.429 45.100 -0.154 0.000 0.839 165 G HN 0.623 nan 8.290 nan 0.000 0.559 166 L N 0.969 122.036 121.223 -0.261 0.000 2.362 166 L HA 0.678 5.017 4.340 -0.002 0.000 0.275 166 L C 0.001 176.457 176.870 -0.690 0.000 0.998 166 L CA -0.492 54.111 54.840 -0.394 0.000 0.820 166 L CB 2.226 44.054 42.059 -0.385 0.000 1.270 166 L HN 0.563 nan 8.230 nan 0.000 0.415 167 S N 2.475 117.881 115.700 -0.490 0.000 2.672 167 S HA 0.713 5.181 4.470 -0.002 0.000 0.271 167 S C -1.146 173.521 174.600 0.110 0.000 1.171 167 S CA -0.626 57.302 58.200 -0.454 0.000 0.817 167 S CB 2.194 65.178 63.200 -0.359 0.000 1.150 167 S HN 0.413 nan 8.310 nan 0.000 0.478 168 I N 1.416 122.203 120.570 0.362 0.000 2.607 168 I HA 0.274 4.443 4.170 -0.002 0.000 0.290 168 I C 1.319 177.753 176.117 0.527 0.000 1.129 168 I CA -1.095 60.461 61.300 0.426 0.000 1.042 168 I CB 1.721 39.977 38.000 0.427 0.000 1.242 168 I HN 1.111 nan 8.210 nan 0.000 0.421 169 C N 4.665 124.304 119.300 0.566 0.000 2.097 169 C HA -0.415 4.044 4.460 -0.002 0.000 0.212 169 C C 2.345 177.724 174.990 0.648 0.000 1.049 169 C CA 1.721 61.153 59.018 0.690 0.000 1.821 169 C CB -1.716 26.413 27.740 0.648 0.000 1.326 169 C HN 0.901 nan 8.230 nan 0.000 0.333 170 Y N 3.512 124.027 120.300 0.357 0.000 2.264 170 Y HA -0.170 4.379 4.550 -0.002 0.000 0.282 170 Y C 2.233 178.415 175.900 0.470 0.000 1.204 170 Y CA 2.215 60.513 58.100 0.328 0.000 1.228 170 Y CB -0.945 37.703 38.460 0.313 0.000 0.971 170 Y HN 0.535 nan 8.280 nan 0.000 0.538 171 D N -0.641 120.070 120.400 0.519 0.000 2.190 171 D HA -0.178 4.460 4.640 -0.002 0.000 0.200 171 D C 2.354 178.890 176.300 0.393 0.000 0.992 171 D CA 1.807 56.098 54.000 0.484 0.000 0.854 171 D CB -0.568 40.575 40.800 0.571 0.000 0.936 171 D HN 0.427 nan 8.370 nan 0.000 0.462 172 V N 0.169 120.227 119.914 0.240 0.000 2.392 172 V HA -0.256 3.862 4.120 -0.002 0.000 0.249 172 V C 2.154 178.132 176.094 -0.194 0.000 1.059 172 V CA 1.432 63.592 62.300 -0.233 0.000 1.051 172 V CB -0.840 30.679 31.823 -0.507 0.000 0.658 172 V HN 0.097 nan 8.190 nan 0.000 0.455 173 R N 0.023 120.380 120.500 -0.239 0.000 2.241 173 R HA 0.017 4.355 4.340 -0.002 0.000 0.224 173 R C 0.087 175.945 176.300 -0.738 0.000 1.101 173 R CA 0.897 56.666 56.100 -0.551 0.000 0.995 173 R CB -0.379 29.426 30.300 -0.825 0.000 0.870 173 R HN 0.550 nan 8.270 nan 0.000 0.463 174 F N 0.788 120.555 119.950 -0.305 0.000 2.313 174 F HA 0.300 4.826 4.527 -0.003 0.000 0.369 174 F C -1.570 174.173 175.800 -0.096 0.000 1.109 174 F CA -3.090 54.759 58.000 -0.251 0.000 1.132 174 F CB 1.361 40.079 39.000 -0.470 0.000 1.291 174 F HN -0.267 nan 8.300 nan 0.000 0.496 175 P HA -0.162 nan 4.420 nan 0.000 0.216 175 P C 1.195 178.577 177.300 0.137 0.000 1.150 175 P CA 1.406 64.538 63.100 0.054 0.000 0.837 175 P CB 0.317 32.008 31.700 -0.016 0.000 0.786 176 E N -0.327 119.964 120.200 0.152 0.000 2.065 176 E HA -0.208 4.141 4.350 -0.002 0.000 0.201 176 E C 1.999 178.746 176.600 0.245 0.000 1.016 176 E CA 1.029 57.538 56.400 0.182 0.000 0.818 176 E CB -1.261 28.538 29.700 0.166 0.000 0.749 176 E HN 0.163 nan 8.360 nan 0.000 0.453 177 L N 0.371 121.753 121.223 0.265 0.000 2.013 177 L HA -0.276 4.062 4.340 -0.002 0.000 0.212 177 L C 2.159 179.247 176.870 0.365 0.000 1.073 177 L CA 1.618 56.648 54.840 0.317 0.000 0.753 177 L CB -0.216 42.045 42.059 0.336 0.000 0.890 177 L HN 0.170 nan 8.230 nan 0.000 0.432 178 S N -0.323 115.563 115.700 0.310 0.000 2.371 178 S HA -0.098 4.370 4.470 -0.002 0.000 0.224 178 S C 1.866 176.619 174.600 0.255 0.000 1.029 178 S CA 0.815 59.181 58.200 0.278 0.000 0.978 178 S CB -0.161 63.217 63.200 0.297 0.000 0.833 178 S HN 0.323 nan 8.310 nan 0.000 0.466 179 L N -0.278 121.113 121.223 0.279 0.000 2.013 179 L HA -0.195 4.144 4.340 -0.002 0.000 0.212 179 L C 2.317 179.388 176.870 0.336 0.000 1.073 179 L CA 1.713 56.752 54.840 0.331 0.000 0.753 179 L CB -0.506 41.723 42.059 0.284 0.000 0.890 179 L HN 0.477 nan 8.230 nan 0.000 0.432 180 W N 1.590 122.977 121.300 0.145 0.000 2.332 180 W HA -0.261 4.397 4.660 -0.002 0.000 0.321 180 W C 2.306 178.862 176.519 0.061 0.000 1.219 180 W CA 2.211 59.620 57.345 0.106 0.000 1.277 180 W CB -0.662 28.850 29.460 0.088 0.000 1.161 180 W HN 0.127 nan 8.180 nan 0.000 0.476 181 N N -0.352 118.335 118.700 -0.022 0.000 2.094 181 N HA -0.307 4.432 4.740 -0.002 0.000 0.191 181 N C 1.832 177.169 175.510 -0.287 0.000 1.023 181 N CA 2.128 54.989 53.050 -0.315 0.000 0.857 181 N CB -0.404 38.023 38.487 -0.099 0.000 1.013 181 N HN -0.027 nan 8.380 nan 0.000 0.426 182 R N 1.887 122.296 120.500 -0.152 0.000 2.091 182 R HA -0.045 4.294 4.340 -0.002 0.000 0.238 182 R C 1.387 177.492 176.300 -0.325 0.000 1.136 182 R CA 1.631 57.581 56.100 -0.249 0.000 0.959 182 R CB -0.238 29.899 30.300 -0.271 0.000 0.856 182 R HN 0.183 nan 8.270 nan 0.000 0.437 183 K N -0.238 120.033 120.400 -0.214 0.000 2.209 183 K HA -0.013 4.305 4.320 -0.002 0.000 0.204 183 K C 1.530 177.979 176.600 -0.251 0.000 1.048 183 K CA 0.909 57.099 56.287 -0.160 0.000 0.940 183 K CB 0.031 32.555 32.500 0.039 0.000 0.729 183 K HN 0.031 nan 8.250 nan 0.000 0.451 184 R N -0.108 120.138 120.500 -0.423 0.000 2.335 184 R HA 0.055 4.394 4.340 -0.002 0.000 0.223 184 R C 0.944 177.049 176.300 -0.324 0.000 0.940 184 R CA 0.623 56.449 56.100 -0.457 0.000 1.086 184 R CB 0.248 30.059 30.300 -0.816 0.000 1.073 184 R HN 0.502 nan 8.270 nan 0.000 0.504 185 G N -0.238 108.399 108.800 -0.272 0.000 2.179 185 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.220 185 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.220 185 G C 0.364 175.150 174.900 -0.190 0.000 0.990 185 G CA -0.028 44.946 45.100 -0.210 0.000 0.646 185 G HN 0.552 nan 8.290 nan 0.000 0.517 186 A N -0.092 122.601 122.820 -0.210 0.000 2.531 186 A HA 0.538 4.857 4.320 -0.002 0.000 0.236 186 A C 1.113 178.625 177.584 -0.120 0.000 1.062 186 A CA 1.529 53.471 52.037 -0.158 0.000 0.760 186 A CB 0.200 19.105 19.000 -0.158 0.000 0.995 186 A HN 0.576 nan 8.150 nan 0.000 0.501 187 Q N 0.250 120.006 119.800 -0.072 0.000 2.316 187 Q HA 0.322 4.661 4.340 -0.002 0.000 0.235 187 Q C -1.091 174.939 176.000 0.050 0.000 0.863 187 Q CA 0.275 56.068 55.803 -0.017 0.000 0.939 187 Q CB 0.468 29.203 28.738 -0.005 0.000 1.108 187 Q HN 0.675 nan 8.270 nan 0.000 0.522 188 L N 0.409 121.640 121.223 0.014 0.000 2.445 188 L HA 0.494 4.833 4.340 -0.002 0.000 0.262 188 L C -1.048 175.814 176.870 -0.013 0.000 0.974 188 L CA -0.347 54.520 54.840 0.045 0.000 0.822 188 L CB 2.111 44.185 42.059 0.025 0.000 1.339 188 L HN -0.090 nan 8.230 nan 0.000 0.409 189 L N 1.117 122.335 121.223 -0.008 0.000 2.319 189 L HA 0.862 5.200 4.340 -0.002 0.000 0.267 189 L C -0.342 176.427 176.870 -0.168 0.000 1.011 189 L CA -0.524 54.249 54.840 -0.111 0.000 0.818 189 L CB 2.341 44.398 42.059 -0.004 0.000 1.316 189 L HN 0.775 nan 8.230 nan 0.000 0.432 190 S N 0.035 115.497 115.700 -0.396 0.000 2.536 190 S HA 0.712 5.181 4.470 -0.002 0.000 0.287 190 S C -0.887 173.369 174.600 -0.574 0.000 1.101 190 S CA -0.574 57.484 58.200 -0.237 0.000 0.950 190 S CB 1.525 64.789 63.200 0.106 0.000 1.056 190 S HN 0.404 nan 8.310 nan 0.000 0.481 191 F N 1.802 121.818 119.950 0.111 0.000 2.627 191 F HA 0.367 4.892 4.527 -0.002 0.000 0.344 191 F C -2.519 173.414 175.800 0.223 0.000 1.505 191 F CA -1.672 56.418 58.000 0.150 0.000 1.111 191 F CB 1.487 40.527 39.000 0.067 0.000 1.585 191 F HN 0.357 nan 8.300 nan 0.000 0.582 192 P HA 0.213 nan 4.420 nan 0.000 0.268 192 P C -0.236 177.254 177.300 0.317 0.000 1.205 192 P CA 0.506 63.739 63.100 0.222 0.000 0.771 192 P CB 1.845 33.535 31.700 -0.017 0.000 0.858 193 S N 0.610 116.513 115.700 0.339 0.000 2.656 193 S HA 0.677 5.146 4.470 -0.002 0.000 0.265 193 S C -1.376 173.366 174.600 0.237 0.000 1.132 193 S CA -0.849 57.561 58.200 0.350 0.000 0.819 193 S CB 0.814 64.374 63.200 0.601 0.000 1.119 193 S HN 0.570 nan 8.310 nan 0.000 0.476 194 A N 0.748 123.698 122.820 0.216 0.000 2.763 194 A HA 0.709 5.027 4.320 -0.002 0.000 0.325 194 A C -1.165 176.511 177.584 0.153 0.000 1.209 194 A CA -0.396 51.716 52.037 0.125 0.000 0.764 194 A CB -0.258 18.746 19.000 0.007 0.000 1.120 194 A HN 0.539 nan 8.150 nan 0.000 0.463 195 F N 1.017 120.935 119.950 -0.054 0.000 2.382 195 F HA 0.412 4.938 4.527 -0.003 0.000 0.331 195 F C 1.367 177.147 175.800 -0.034 0.000 1.121 195 F CA 0.609 58.586 58.000 -0.038 0.000 1.183 195 F CB 1.395 40.331 39.000 -0.107 0.000 1.207 195 F HN 0.413 nan 8.300 nan 0.000 0.555 196 T N 4.567 119.126 114.554 0.009 0.000 2.918 196 T HA 0.038 4.387 4.350 -0.002 0.000 0.302 196 T C 1.162 175.906 174.700 0.072 0.000 1.045 196 T CA -0.368 61.732 62.100 0.000 0.000 1.114 196 T CB 0.750 69.556 68.868 -0.102 0.000 0.965 196 T HN 0.558 nan 8.240 nan 0.000 0.540 197 L N 3.737 125.006 121.223 0.076 0.000 2.042 197 L HA -0.095 4.243 4.340 -0.002 0.000 0.210 197 L C 2.033 178.919 176.870 0.026 0.000 1.076 197 L CA 1.860 56.773 54.840 0.121 0.000 0.749 197 L CB -0.770 41.344 42.059 0.091 0.000 0.893 197 L HN 0.570 nan 8.230 nan 0.000 0.432 198 N N -1.313 117.370 118.700 -0.029 0.000 2.270 198 N HA -0.119 4.620 4.740 -0.002 0.000 0.181 198 N C 1.588 176.997 175.510 -0.168 0.000 1.016 198 N CA 1.778 54.778 53.050 -0.085 0.000 0.870 198 N CB -0.077 38.369 38.487 -0.068 0.000 0.979 198 N HN 0.436 nan 8.380 nan 0.000 0.431 199 T N -0.244 114.222 114.554 -0.146 0.000 2.937 199 T HA 0.021 4.369 4.350 -0.002 0.000 0.260 199 T C 1.862 176.485 174.700 -0.128 0.000 1.051 199 T CA 0.987 62.979 62.100 -0.180 0.000 1.141 199 T CB -0.257 68.549 68.868 -0.104 0.000 0.879 199 T HN 0.314 nan 8.240 nan 0.000 0.459 200 G N 1.940 110.709 108.800 -0.052 0.000 2.408 200 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.217 200 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.217 200 G C 1.480 175.580 174.900 -1.333 0.000 1.150 200 G CA 0.467 45.304 45.100 -0.438 0.000 0.776 200 G HN 0.545 nan 8.290 nan 0.000 0.542 201 L N -0.331 120.187 121.223 -1.175 0.000 2.447 201 L HA 0.190 4.529 4.340 -0.002 0.000 0.225 201 L C 2.215 178.807 176.870 -0.463 0.000 1.148 201 L CA 1.604 55.950 54.840 -0.824 0.000 0.808 201 L CB -0.029 41.882 42.059 -0.246 0.000 0.928 201 L HN 0.250 nan 8.230 nan 0.000 0.448 202 A N -1.626 120.918 122.820 -0.459 0.000 2.066 202 A HA 0.127 4.446 4.320 -0.002 0.000 0.198 202 A C 1.429 178.911 177.584 -0.169 0.000 1.405 202 A CA 0.246 52.076 52.037 -0.345 0.000 0.973 202 A CB -0.173 18.535 19.000 -0.487 0.000 1.026 202 A HN 0.655 nan 8.150 nan 0.000 0.474 203 H N -3.287 115.729 119.070 -0.091 0.000 3.058 203 H HA 0.078 4.632 4.556 -0.002 0.000 0.258 203 H C 1.570 176.838 175.328 -0.100 0.000 1.015 203 H CA -0.376 55.644 56.048 -0.047 0.000 1.210 203 H CB 0.134 29.937 29.762 0.068 0.000 1.481 203 H HN 0.613 nan 8.280 nan 0.000 0.492 204 W N 2.989 124.089 121.300 -0.333 0.000 2.304 204 W HA -0.262 4.397 4.660 -0.002 0.000 0.328 204 W C 2.023 178.382 176.519 -0.267 0.000 1.242 204 W CA 2.331 59.385 57.345 -0.485 0.000 1.243 204 W CB -0.160 29.004 29.460 -0.493 0.000 1.170 204 W HN 0.270 nan 8.180 nan 0.000 0.460 205 E N -0.552 119.574 120.200 -0.125 0.000 2.058 205 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 205 E C 2.058 178.528 176.600 -0.218 0.000 0.997 205 E CA 2.494 58.778 56.400 -0.193 0.000 0.801 205 E CB -0.446 29.247 29.700 -0.012 0.000 0.746 205 E HN 0.098 nan 8.360 nan 0.000 0.450 206 T N 1.660 116.127 114.554 -0.145 0.000 2.684 206 T HA -0.165 4.183 4.350 -0.002 0.000 0.267 206 T C 1.911 176.491 174.700 -0.200 0.000 1.036 206 T CA 1.413 63.429 62.100 -0.140 0.000 1.148 206 T CB -0.234 68.582 68.868 -0.087 0.000 0.863 206 T HN 0.158 nan 8.240 nan 0.000 0.436 207 L N 0.284 121.365 121.223 -0.238 0.000 2.017 207 L HA -0.048 4.291 4.340 -0.002 0.000 0.208 207 L C 2.578 179.208 176.870 -0.401 0.000 1.073 207 L CA 1.196 55.856 54.840 -0.300 0.000 0.745 207 L CB -0.645 41.243 42.059 -0.285 0.000 0.894 207 L HN 0.263 nan 8.230 nan 0.000 0.432 208 L N -0.539 120.367 121.223 -0.528 0.000 2.012 208 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 208 L C 2.869 179.551 176.870 -0.313 0.000 1.073 208 L CA 1.443 55.960 54.840 -0.537 0.000 0.748 208 L CB -0.535 41.102 42.059 -0.704 0.000 0.891 208 L HN 0.241 nan 8.230 nan 0.000 0.431 209 R N -0.193 120.148 120.500 -0.265 0.000 2.092 209 R HA -0.109 4.230 4.340 -0.002 0.000 0.231 209 R C 2.437 178.638 176.300 -0.166 0.000 1.119 209 R CA 1.202 57.194 56.100 -0.180 0.000 0.970 209 R CB -0.485 29.723 30.300 -0.154 0.000 0.864 209 R HN 0.357 nan 8.270 nan 0.000 0.440 210 A N 1.474 124.185 122.820 -0.181 0.000 1.877 210 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 210 A C 2.024 179.533 177.584 -0.126 0.000 1.186 210 A CA 1.144 53.086 52.037 -0.157 0.000 0.620 210 A CB -0.277 18.624 19.000 -0.164 0.000 0.822 210 A HN 0.088 nan 8.150 nan 0.000 0.443 211 R N -0.071 120.345 120.500 -0.140 0.000 2.105 211 R HA -0.105 4.234 4.340 -0.002 0.000 0.239 211 R C 2.348 178.645 176.300 -0.005 0.000 1.135 211 R CA 1.446 57.512 56.100 -0.056 0.000 0.967 211 R CB -1.414 28.846 30.300 -0.067 0.000 0.861 211 R HN 0.558 nan 8.270 nan 0.000 0.442 212 A N 1.285 124.078 122.820 -0.045 0.000 1.845 212 A HA -0.119 4.199 4.320 -0.002 0.000 0.215 212 A C 2.363 179.914 177.584 -0.055 0.000 1.195 212 A CA 1.334 53.347 52.037 -0.040 0.000 0.616 212 A CB -0.585 18.372 19.000 -0.071 0.000 0.832 212 A HN 0.189 nan 8.150 nan 0.000 0.443 213 I N 0.499 121.013 120.570 -0.095 0.000 2.099 213 I HA -0.317 3.851 4.170 -0.002 0.000 0.239 213 I C 2.620 178.704 176.117 -0.056 0.000 1.066 213 I CA 1.992 63.217 61.300 -0.124 0.000 1.324 213 I CB -0.664 37.214 38.000 -0.203 0.000 1.037 213 I HN 0.654 nan 8.210 nan 0.000 0.401 214 E N 0.722 120.902 120.200 -0.034 0.000 2.268 214 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 214 E C 1.226 177.933 176.600 0.179 0.000 0.995 214 E CA 1.140 57.554 56.400 0.024 0.000 0.836 214 E CB -0.242 29.449 29.700 -0.015 0.000 0.763 214 E HN 0.545 nan 8.360 nan 0.000 0.491 215 N N 0.521 119.317 118.700 0.159 0.000 2.197 215 N HA 0.009 4.748 4.740 -0.002 0.000 0.201 215 N C -0.479 175.064 175.510 0.055 0.000 1.148 215 N CA 0.228 53.403 53.050 0.209 0.000 0.883 215 N CB 0.626 39.197 38.487 0.139 0.000 1.012 215 N HN 0.165 nan 8.380 nan 0.000 0.507 216 Q N 0.031 119.851 119.800 0.033 0.000 2.459 216 Q HA -0.167 4.172 4.340 -0.002 0.000 0.322 216 Q C -1.015 174.942 176.000 -0.072 0.000 1.427 216 Q CA 0.308 56.092 55.803 -0.031 0.000 0.861 216 Q CB -2.052 26.677 28.738 -0.016 0.000 1.137 216 Q HN 0.352 nan 8.270 nan 0.000 0.394 217 C N -0.430 118.837 119.300 -0.055 0.000 3.090 217 C HA 0.588 5.046 4.460 -0.002 0.000 0.305 217 C C -0.072 174.913 174.990 -0.009 0.000 1.292 217 C CA -1.163 57.848 59.018 -0.012 0.000 1.482 217 C CB 1.174 28.922 27.740 0.015 0.000 1.897 217 C HN 0.472 nan 8.230 nan 0.000 0.469 218 Y N 0.458 120.756 120.300 -0.003 0.000 2.314 218 Y HA 0.485 5.033 4.550 -0.003 0.000 0.334 218 Y C 0.467 176.361 175.900 -0.010 0.000 1.266 218 Y CA 0.270 58.373 58.100 0.005 0.000 1.391 218 Y CB 0.615 39.076 38.460 0.001 0.000 1.306 218 Y HN 0.342 nan 8.280 nan 0.000 0.558 219 V N 3.150 123.153 119.914 0.147 0.000 2.531 219 V HA 0.375 4.494 4.120 -0.002 0.000 0.301 219 V C -1.028 175.077 176.094 0.019 0.000 1.034 219 V CA -0.920 61.438 62.300 0.097 0.000 0.865 219 V CB 1.674 33.555 31.823 0.098 0.000 0.995 219 V HN 0.441 nan 8.190 nan 0.000 0.424 220 V N 3.943 123.817 119.914 -0.067 0.000 2.384 220 V HA 0.818 4.936 4.120 -0.002 0.000 0.287 220 V C 0.258 176.294 176.094 -0.096 0.000 1.020 220 V CA -0.349 61.803 62.300 -0.246 0.000 0.850 220 V CB 1.575 32.950 31.823 -0.748 0.000 0.987 220 V HN 0.983 nan 8.190 nan 0.000 0.436 221 A N 4.225 127.042 122.820 -0.006 0.000 2.815 221 A HA 0.823 5.142 4.320 -0.002 0.000 0.318 221 A C 0.130 177.873 177.584 0.265 0.000 1.186 221 A CA -0.193 51.952 52.037 0.180 0.000 0.754 221 A CB 0.688 19.792 19.000 0.173 0.000 1.151 221 A HN 1.175 nan 8.150 nan 0.000 0.452 222 A N 1.394 124.334 122.820 0.200 0.000 2.440 222 A HA 0.750 5.068 4.320 -0.002 0.000 0.251 222 A C 0.566 178.282 177.584 0.220 0.000 1.089 222 A CA 0.563 52.706 52.037 0.176 0.000 0.779 222 A CB 0.337 19.427 19.000 0.150 0.000 1.022 222 A HN 2.169 nan 8.150 nan 0.000 0.492 223 A N 1.912 124.825 122.820 0.155 0.000 2.479 223 A HA 0.700 5.018 4.320 -0.002 0.000 0.296 223 A C -0.504 177.108 177.584 0.046 0.000 1.121 223 A CA -0.696 51.395 52.037 0.089 0.000 0.743 223 A CB 0.948 19.899 19.000 -0.083 0.000 1.323 223 A HN 0.768 nan 8.150 nan 0.000 0.415 224 Q N 0.193 120.028 119.800 0.058 0.000 2.306 224 Q HA 0.594 4.933 4.340 -0.002 0.000 0.241 224 Q C -0.333 175.696 176.000 0.047 0.000 0.948 224 Q CA 0.166 56.040 55.803 0.117 0.000 0.886 224 Q CB 1.638 30.497 28.738 0.202 0.000 1.227 224 Q HN 0.806 nan 8.270 nan 0.000 0.457 225 T N -1.069 113.497 114.554 0.020 0.000 2.821 225 T HA 0.632 4.981 4.350 -0.002 0.000 0.306 225 T C -0.521 174.069 174.700 -0.183 0.000 1.313 225 T CA 0.538 62.584 62.100 -0.090 0.000 1.012 225 T CB 1.222 70.008 68.868 -0.135 0.000 1.298 225 T HN 0.894 nan 8.240 nan 0.000 0.502 226 G N 1.092 109.778 108.800 -0.191 0.000 2.741 226 G HA2 0.333 4.291 3.960 -0.002 0.000 0.222 226 G HA3 0.333 4.291 3.960 -0.002 0.000 0.222 226 G C -0.011 174.673 174.900 -0.360 0.000 1.364 226 G CA -0.164 44.801 45.100 -0.225 0.000 0.866 226 G HN 1.587 nan 8.290 nan 0.000 0.555 227 A N -0.325 122.332 122.820 -0.271 0.000 2.302 227 A HA 0.668 4.987 4.320 -0.002 0.000 0.295 227 A C 1.006 178.425 177.584 -0.276 0.000 1.235 227 A CA 0.414 52.311 52.037 -0.234 0.000 0.876 227 A CB 0.156 19.095 19.000 -0.102 0.000 1.133 227 A HN 0.780 nan 8.150 nan 0.000 0.533 228 H N 2.116 121.188 119.070 0.003 0.000 2.384 228 H HA 0.010 4.564 4.556 -0.002 0.000 0.300 228 H C 0.308 175.645 175.328 0.015 0.000 1.057 228 H CA 1.645 57.699 56.048 0.011 0.000 1.370 228 H CB 0.275 30.044 29.762 0.011 0.000 1.417 228 H HN 0.915 nan 8.280 nan 0.000 0.527 229 N N -1.610 117.160 118.700 0.118 0.000 3.020 229 N HA 0.131 4.870 4.740 -0.002 0.000 0.248 229 N C -2.576 172.962 175.510 0.046 0.000 1.480 229 N CA -1.368 51.725 53.050 0.072 0.000 0.874 229 N CB 1.153 39.688 38.487 0.080 0.000 1.433 229 N HN -0.369 nan 8.380 nan 0.000 0.530 230 P HA -0.201 nan 4.420 nan 0.000 0.218 230 P C -0.268 177.047 177.300 0.025 0.000 1.150 230 P CA 1.930 65.044 63.100 0.024 0.000 0.841 230 P CB 0.075 31.789 31.700 0.022 0.000 0.784 231 K N -2.258 118.162 120.400 0.033 0.000 2.934 231 K HA 0.436 4.754 4.320 -0.002 0.000 0.210 231 K C -0.109 176.512 176.600 0.035 0.000 1.122 231 K CA -0.670 55.635 56.287 0.029 0.000 1.033 231 K CB 0.753 33.269 32.500 0.027 0.000 0.779 231 K HN -0.197 nan 8.250 nan 0.000 0.459 232 R N 1.403 121.938 120.500 0.058 0.000 2.512 232 R HA 0.227 4.566 4.340 -0.002 0.000 0.291 232 R C -2.004 174.384 176.300 0.147 0.000 1.097 232 R CA -0.186 55.973 56.100 0.098 0.000 0.940 232 R CB 1.673 32.042 30.300 0.115 0.000 1.198 232 R HN 0.319 nan 8.270 nan 0.000 0.429 233 Q N 1.641 121.513 119.800 0.121 0.000 2.423 233 Q HA 0.752 5.091 4.340 -0.002 0.000 0.278 233 Q C -1.347 174.723 176.000 0.118 0.000 1.097 233 Q CA -0.511 55.329 55.803 0.062 0.000 0.809 233 Q CB 2.441 31.189 28.738 0.016 0.000 1.391 233 Q HN 0.617 nan 8.270 nan 0.000 0.428 234 S N 1.501 117.246 115.700 0.075 0.000 2.548 234 S HA 0.275 4.744 4.470 -0.002 0.000 0.286 234 S C -0.739 173.907 174.600 0.077 0.000 1.098 234 S CA -0.497 57.785 58.200 0.136 0.000 0.930 234 S CB 0.785 64.149 63.200 0.273 0.000 1.070 234 S HN 0.732 nan 8.310 nan 0.000 0.480 235 Y N 3.120 123.381 120.300 -0.065 0.000 2.200 235 Y HA 0.206 4.755 4.550 -0.003 0.000 0.290 235 Y C 1.467 177.317 175.900 -0.083 0.000 1.137 235 Y CA 1.997 60.027 58.100 -0.117 0.000 1.163 235 Y CB -0.635 37.681 38.460 -0.240 0.000 0.988 235 Y HN 1.071 nan 8.280 nan 0.000 0.518 236 G N -0.732 107.889 108.800 -0.300 0.000 2.509 236 G HA2 -0.363 3.595 3.960 -0.002 0.000 0.256 236 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.256 236 G C -0.219 174.458 174.900 -0.373 0.000 1.152 236 G CA 0.211 45.116 45.100 -0.325 0.000 0.951 236 G HN 0.713 nan 8.290 nan 0.000 0.559 237 H N -0.135 118.686 119.070 -0.416 0.000 2.770 237 H HA -0.089 4.465 4.556 -0.003 0.000 0.309 237 H C 0.997 176.419 175.328 0.158 0.000 1.206 237 H CA 0.869 56.820 56.048 -0.161 0.000 1.147 237 H CB -1.862 27.805 29.762 -0.158 0.000 1.422 237 H HN 0.913 nan 8.280 nan 0.000 0.420 238 S N 0.711 116.492 115.700 0.135 0.000 2.552 238 S HA 0.359 4.828 4.470 -0.002 0.000 0.289 238 S C 0.939 175.659 174.600 0.201 0.000 1.304 238 S CA 0.628 58.962 58.200 0.224 0.000 1.063 238 S CB 0.531 63.785 63.200 0.089 0.000 0.848 238 S HN 0.505 nan 8.310 nan 0.000 0.499 239 M N 0.481 120.204 119.600 0.206 0.000 2.924 239 M HA 0.776 5.255 4.480 -0.002 0.000 0.271 239 M C -1.985 174.330 176.300 0.025 0.000 1.280 239 M CA -1.094 54.268 55.300 0.103 0.000 0.813 239 M CB 1.688 34.365 32.600 0.128 0.000 1.658 239 M HN 0.192 nan 8.290 nan 0.000 0.467 240 V N 1.589 121.515 119.914 0.019 0.000 2.569 240 V HA 0.626 4.745 4.120 -0.002 0.000 0.301 240 V C -0.899 175.236 176.094 0.068 0.000 1.044 240 V CA -0.646 61.664 62.300 0.017 0.000 0.874 240 V CB 1.856 33.687 31.823 0.012 0.000 1.002 240 V HN 0.687 nan 8.190 nan 0.000 0.424 241 V N 4.145 124.097 119.914 0.064 0.000 2.483 241 V HA 0.487 4.605 4.120 -0.002 0.000 0.295 241 V C -0.152 175.972 176.094 0.050 0.000 1.035 241 V CA -0.702 61.624 62.300 0.043 0.000 0.896 241 V CB 2.015 33.819 31.823 -0.032 0.000 0.986 241 V HN 1.032 nan 8.190 nan 0.000 0.447 242 D N 5.115 125.500 120.400 -0.025 0.000 2.423 242 D HA 0.286 4.925 4.640 -0.002 0.000 0.255 242 D C -2.180 173.895 176.300 -0.375 0.000 1.174 242 D CA -2.323 51.446 54.000 -0.385 0.000 1.008 242 D CB 0.541 41.276 40.800 -0.108 0.000 1.101 242 D HN 0.210 nan 8.370 nan 0.000 0.516 243 P HA -0.014 nan 4.420 nan 0.000 0.231 243 P C 0.365 177.619 177.300 -0.077 0.000 1.158 243 P CA 0.790 63.693 63.100 -0.327 0.000 0.763 243 P CB -0.039 31.393 31.700 -0.447 0.000 0.805 244 W N -0.681 120.463 121.300 -0.259 0.000 3.127 244 W HA 0.287 4.946 4.660 -0.002 0.000 0.344 244 W C 0.535 177.005 176.519 -0.081 0.000 1.151 244 W CA 0.419 57.678 57.345 -0.143 0.000 1.765 244 W CB 0.725 30.157 29.460 -0.046 0.000 1.085 244 W HN 0.127 nan 8.180 nan 0.000 0.596 245 G N 1.491 110.280 108.800 -0.018 0.000 2.157 245 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.239 245 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.239 245 G C 0.094 174.982 174.900 -0.021 0.000 0.982 245 G CA -0.020 45.031 45.100 -0.081 0.000 0.650 245 G HN 0.488 nan 8.290 nan 0.000 0.527 246 A N 0.014 122.874 122.820 0.066 0.000 2.363 246 A HA 0.684 5.002 4.320 -0.002 0.000 0.270 246 A C 0.589 178.211 177.584 0.064 0.000 1.121 246 A CA 0.020 52.108 52.037 0.085 0.000 0.800 246 A CB 1.166 20.258 19.000 0.152 0.000 1.052 246 A HN 1.102 nan 8.150 nan 0.000 0.493 247 V N 4.981 124.927 119.914 0.052 0.000 2.352 247 V HA 0.055 4.174 4.120 -0.002 0.000 0.253 247 V C 1.446 177.587 176.094 0.078 0.000 1.083 247 V CA 0.565 62.898 62.300 0.055 0.000 0.993 247 V CB 0.292 32.144 31.823 0.049 0.000 1.111 247 V HN 0.890 nan 8.190 nan 0.000 0.490 248 V N 2.076 122.050 119.914 0.100 0.000 3.041 248 V HA 0.493 4.612 4.120 -0.002 0.000 0.260 248 V C 0.812 176.968 176.094 0.103 0.000 1.105 248 V CA 1.006 63.374 62.300 0.114 0.000 1.125 248 V CB -0.428 31.492 31.823 0.163 0.000 0.730 248 V HN 0.812 nan 8.190 nan 0.000 0.479 249 A N -0.330 122.542 122.820 0.085 0.000 2.566 249 A HA 0.759 5.078 4.320 -0.002 0.000 0.297 249 A C -0.975 176.642 177.584 0.054 0.000 1.059 249 A CA -0.459 51.621 52.037 0.071 0.000 0.691 249 A CB 1.866 20.901 19.000 0.060 0.000 1.282 249 A HN 0.430 nan 8.150 nan 0.000 0.401 250 Q N 0.976 120.803 119.800 0.045 0.000 2.352 250 Q HA 0.504 4.842 4.340 -0.002 0.000 0.270 250 Q C -1.281 174.720 176.000 0.002 0.000 1.006 250 Q CA -0.616 55.212 55.803 0.041 0.000 0.880 250 Q CB 1.792 30.572 28.738 0.070 0.000 1.392 250 Q HN 0.937 nan 8.270 nan 0.000 0.401 251 C N 1.714 120.999 119.300 -0.025 0.000 2.657 251 C HA 0.443 4.901 4.460 -0.002 0.000 0.404 251 C C 0.763 175.696 174.990 -0.095 0.000 1.291 251 C CA -0.267 58.715 59.018 -0.060 0.000 2.218 251 C CB 0.736 28.433 27.740 -0.072 0.000 2.687 251 C HN 0.809 nan 8.230 nan 0.000 0.634 252 S N 0.478 116.127 115.700 -0.084 0.000 2.624 252 S HA 0.148 4.616 4.470 -0.002 0.000 0.263 252 S C 0.154 174.658 174.600 -0.159 0.000 1.287 252 S CA -0.296 57.840 58.200 -0.106 0.000 0.990 252 S CB 0.498 63.663 63.200 -0.059 0.000 0.950 252 S HN 0.780 nan 8.310 nan 0.000 0.561 253 E N 2.243 122.333 120.200 -0.183 0.000 1.774 253 E HA 0.125 4.474 4.350 -0.002 0.000 0.265 253 E C 0.125 176.645 176.600 -0.133 0.000 1.207 253 E CA 0.079 56.356 56.400 -0.205 0.000 1.054 253 E CB -0.820 28.762 29.700 -0.198 0.000 1.074 253 E HN 0.558 nan 8.360 nan 0.000 0.433 254 R N -0.455 119.972 120.500 -0.121 0.000 2.979 254 R HA 0.193 4.532 4.340 -0.002 0.000 0.286 254 R C -1.358 174.901 176.300 -0.068 0.000 0.972 254 R CA -0.932 55.118 56.100 -0.083 0.000 0.828 254 R CB 0.134 30.398 30.300 -0.060 0.000 1.368 254 R HN -0.076 nan 8.270 nan 0.000 0.511 255 V N 1.986 121.872 119.914 -0.046 0.000 2.364 255 V HA 0.229 4.347 4.120 -0.002 0.000 0.252 255 V C -0.188 175.890 176.094 -0.027 0.000 1.075 255 V CA 0.779 63.061 62.300 -0.029 0.000 1.033 255 V CB -0.235 31.580 31.823 -0.014 0.000 1.116 255 V HN 0.598 nan 8.190 nan 0.000 0.488 256 D N 3.196 123.574 120.400 -0.036 0.000 2.851 256 D HA 0.535 5.174 4.640 -0.002 0.000 0.339 256 D C -0.730 175.531 176.300 -0.066 0.000 1.347 256 D CA -0.545 53.432 54.000 -0.037 0.000 0.888 256 D CB 2.100 42.884 40.800 -0.027 0.000 1.431 256 D HN 0.415 nan 8.370 nan 0.000 0.509 257 M N -0.177 119.367 119.600 -0.094 0.000 2.755 257 M HA 0.751 5.229 4.480 -0.002 0.000 0.298 257 M C -0.724 175.421 176.300 -0.259 0.000 1.251 257 M CA -0.644 54.530 55.300 -0.209 0.000 0.817 257 M CB 2.283 34.689 32.600 -0.323 0.000 1.760 257 M HN 0.561 nan 8.290 nan 0.000 0.473 258 C N -0.707 118.345 119.300 -0.412 0.000 3.080 258 C HA 0.921 5.380 4.460 -0.002 0.000 0.307 258 C C -1.360 173.264 174.990 -0.610 0.000 1.311 258 C CA -0.861 57.978 59.018 -0.299 0.000 1.533 258 C CB 1.134 28.816 27.740 -0.097 0.000 1.970 258 C HN 0.859 nan 8.230 nan 0.000 0.467 259 F N 0.922 120.850 119.950 -0.037 0.000 2.563 259 F HA 0.832 5.358 4.527 -0.003 0.000 0.316 259 F C 0.476 176.253 175.800 -0.038 0.000 1.076 259 F CA -0.203 57.720 58.000 -0.129 0.000 0.921 259 F CB 2.169 41.127 39.000 -0.070 0.000 1.209 259 F HN 1.140 nan 8.300 nan 0.000 0.462 260 A N 1.571 124.417 122.820 0.044 0.000 2.520 260 A HA 0.606 4.925 4.320 -0.002 0.000 0.298 260 A C -1.483 176.224 177.584 0.205 0.000 1.051 260 A CA -0.678 51.445 52.037 0.143 0.000 0.690 260 A CB 1.667 20.704 19.000 0.062 0.000 1.281 260 A HN 0.758 nan 8.150 nan 0.000 0.402 261 E N 1.824 122.210 120.200 0.310 0.000 2.113 261 E HA 0.496 4.845 4.350 -0.002 0.000 0.273 261 E C -0.671 175.992 176.600 0.105 0.000 0.924 261 E CA -0.608 55.977 56.400 0.308 0.000 0.764 261 E CB 0.585 30.431 29.700 0.243 0.000 1.104 261 E HN 0.644 nan 8.360 nan 0.000 0.406 262 I N 1.247 121.801 120.570 -0.027 0.000 2.577 262 I HA 0.507 4.676 4.170 -0.002 0.000 0.300 262 I C -0.496 175.563 176.117 -0.095 0.000 0.990 262 I CA -0.418 60.697 61.300 -0.308 0.000 1.283 262 I CB 1.506 39.022 38.000 -0.807 0.000 1.411 262 I HN 0.229 nan 8.210 nan 0.000 0.515 263 D N 4.203 124.633 120.400 0.051 0.000 2.473 263 D HA 0.346 4.985 4.640 -0.002 0.000 0.253 263 D C 0.448 176.912 176.300 0.274 0.000 1.233 263 D CA -0.423 53.672 54.000 0.160 0.000 0.908 263 D CB 1.234 42.132 40.800 0.164 0.000 1.170 263 D HN 0.707 nan 8.370 nan 0.000 0.558 264 L N 1.918 123.251 121.223 0.183 0.000 2.265 264 L HA -0.100 4.238 4.340 -0.002 0.000 0.215 264 L C 2.030 178.992 176.870 0.154 0.000 1.117 264 L CA 0.602 55.548 54.840 0.176 0.000 0.782 264 L CB -0.238 41.893 42.059 0.120 0.000 0.914 264 L HN 0.310 nan 8.230 nan 0.000 0.441 265 S N -0.918 114.868 115.700 0.143 0.000 2.368 265 S HA -0.212 4.256 4.470 -0.002 0.000 0.225 265 S C 1.889 176.591 174.600 0.170 0.000 1.030 265 S CA 1.028 59.296 58.200 0.115 0.000 0.999 265 S CB -0.391 62.859 63.200 0.083 0.000 0.844 265 S HN 0.382 nan 8.310 nan 0.000 0.459 266 Y N 2.798 123.134 120.300 0.060 0.000 2.128 266 Y HA -0.178 4.370 4.550 -0.003 0.000 0.284 266 Y C 2.275 178.185 175.900 0.018 0.000 1.154 266 Y CA 0.614 58.733 58.100 0.031 0.000 1.149 266 Y CB -0.955 37.546 38.460 0.068 0.000 0.976 266 Y HN 0.022 nan 8.280 nan 0.000 0.505 267 V N 0.613 120.566 119.914 0.065 0.000 2.233 267 V HA -0.357 3.762 4.120 -0.002 0.000 0.247 267 V C 2.291 178.342 176.094 -0.071 0.000 1.050 267 V CA 2.276 64.538 62.300 -0.063 0.000 1.010 267 V CB -0.790 31.066 31.823 0.056 0.000 0.637 267 V HN 0.340 nan 8.190 nan 0.000 0.444 268 D N 0.011 120.406 120.400 -0.008 0.000 2.126 268 D HA -0.190 4.449 4.640 -0.002 0.000 0.190 268 D C 2.240 178.520 176.300 -0.032 0.000 1.001 268 D CA 2.234 56.223 54.000 -0.018 0.000 0.841 268 D CB -0.634 40.169 40.800 0.005 0.000 0.949 268 D HN 0.446 nan 8.370 nan 0.000 0.446 269 T N 1.665 116.209 114.554 -0.017 0.000 2.665 269 T HA -0.150 4.198 4.350 -0.002 0.000 0.268 269 T C 2.227 176.880 174.700 -0.078 0.000 1.035 269 T CA 0.792 62.876 62.100 -0.026 0.000 1.151 269 T CB -0.358 68.525 68.868 0.025 0.000 0.862 269 T HN 0.155 nan 8.240 nan 0.000 0.438 270 L N 0.359 121.489 121.223 -0.156 0.000 2.027 270 L HA -0.065 4.273 4.340 -0.002 0.000 0.206 270 L C 2.905 179.746 176.870 -0.049 0.000 1.074 270 L CA 1.130 55.880 54.840 -0.150 0.000 0.745 270 L CB -0.567 41.354 42.059 -0.229 0.000 0.898 270 L HN 0.103 nan 8.230 nan 0.000 0.433 271 R N 0.236 120.701 120.500 -0.058 0.000 2.200 271 R HA -0.205 4.134 4.340 -0.002 0.000 0.234 271 R C 1.901 178.187 176.300 -0.024 0.000 1.127 271 R CA 1.218 57.296 56.100 -0.037 0.000 0.989 271 R CB -0.439 29.824 30.300 -0.062 0.000 0.869 271 R HN 0.576 nan 8.270 nan 0.000 0.459 272 E N -0.347 119.838 120.200 -0.025 0.000 2.166 272 E HA 0.001 4.350 4.350 -0.002 0.000 0.192 272 E C 1.430 178.030 176.600 -0.000 0.000 0.967 272 E CA 0.143 56.535 56.400 -0.013 0.000 0.840 272 E CB 0.291 29.983 29.700 -0.014 0.000 0.795 272 E HN 0.010 nan 8.360 nan 0.000 0.470 273 M N 0.440 120.038 119.600 -0.002 0.000 2.558 273 M HA 0.093 4.572 4.480 -0.002 0.000 0.255 273 M C 0.255 176.589 176.300 0.057 0.000 1.113 273 M CA 0.880 56.190 55.300 0.016 0.000 1.097 273 M CB 0.418 33.010 32.600 -0.014 0.000 1.426 273 M HN -0.013 nan 8.290 nan 0.000 0.488 274 Q N 1.160 120.996 119.800 0.061 0.000 3.300 274 Q HA 0.258 4.597 4.340 -0.002 0.000 0.271 274 Q C -2.168 173.842 176.000 0.017 0.000 0.926 274 Q CA -1.151 54.707 55.803 0.092 0.000 0.788 274 Q CB 1.417 30.261 28.738 0.176 0.000 1.385 274 Q HN 0.175 nan 8.270 nan 0.000 0.424 275 P HA -0.009 nan 4.420 nan 0.000 0.246 275 P C 1.137 178.174 177.300 -0.439 0.000 1.675 275 P CA 0.128 63.111 63.100 -0.194 0.000 0.908 275 P CB -0.093 31.498 31.700 -0.182 0.000 1.890 276 V N -0.326 119.483 119.914 -0.175 0.000 2.277 276 V HA -0.276 3.843 4.120 -0.002 0.000 0.253 276 V C 1.966 177.982 176.094 -0.130 0.000 1.067 276 V CA 2.055 64.284 62.300 -0.119 0.000 1.047 276 V CB -1.463 30.382 31.823 0.037 0.000 0.649 276 V HN 0.167 nan 8.190 nan 0.000 0.447 277 F N 0.389 120.271 119.950 -0.113 0.000 2.641 277 F HA -0.050 4.476 4.527 -0.002 0.000 0.298 277 F C 2.299 178.073 175.800 -0.043 0.000 1.146 277 F CA 1.164 59.139 58.000 -0.041 0.000 1.464 277 F CB -0.478 38.508 39.000 -0.023 0.000 1.101 277 F HN 0.069 nan 8.300 nan 0.000 0.585 278 S N -2.227 113.465 115.700 -0.013 0.000 2.548 278 S HA 0.012 4.481 4.470 -0.002 0.000 0.215 278 S C 1.167 175.846 174.600 0.132 0.000 0.976 278 S CA 0.085 58.298 58.200 0.022 0.000 0.908 278 S CB -0.415 62.769 63.200 -0.027 0.000 0.781 278 S HN 0.539 nan 8.310 nan 0.000 0.519 279 H N 0.408 119.497 119.070 0.031 0.000 2.551 279 H HA 0.258 4.812 4.556 -0.002 0.000 0.271 279 H C 0.408 175.730 175.328 -0.011 0.000 0.984 279 H CA -0.418 55.634 56.048 0.006 0.000 1.164 279 H CB 0.460 30.226 29.762 0.007 0.000 1.437 279 H HN 0.061 nan 8.280 nan 0.000 0.550 280 R N 1.776 122.326 120.500 0.084 0.000 2.590 280 R HA 0.104 4.442 4.340 -0.002 0.000 0.274 280 R C 0.163 176.407 176.300 -0.093 0.000 1.061 280 R CA -0.337 55.788 56.100 0.043 0.000 1.081 280 R CB 0.683 31.008 30.300 0.040 0.000 0.984 280 R HN 0.055 nan 8.270 nan 0.000 0.448 281 R N 2.020 122.342 120.500 -0.296 0.000 4.164 281 R HA 0.043 4.381 4.340 -0.002 0.000 0.195 281 R C 0.416 176.299 176.300 -0.694 0.000 1.712 281 R CA 0.063 55.891 56.100 -0.453 0.000 1.457 281 R CB -0.053 30.030 30.300 -0.361 0.000 1.387 281 R HN 0.648 nan 8.270 nan 0.000 0.785 282 S N 1.066 116.543 115.700 -0.371 0.000 2.440 282 S HA -0.163 4.305 4.470 -0.002 0.000 0.240 282 S C 1.327 175.811 174.600 -0.193 0.000 1.014 282 S CA 1.649 59.702 58.200 -0.245 0.000 0.980 282 S CB 0.001 63.153 63.200 -0.080 0.000 0.775 282 S HN 0.598 nan 8.310 nan 0.000 0.499 283 D N 0.899 121.189 120.400 -0.183 0.000 2.289 283 D HA -0.014 4.625 4.640 -0.002 0.000 0.207 283 D C 1.575 177.810 176.300 -0.109 0.000 0.966 283 D CA 0.503 54.437 54.000 -0.109 0.000 0.868 283 D CB -0.242 40.514 40.800 -0.075 0.000 0.943 283 D HN 0.392 nan 8.370 nan 0.000 0.514 284 L N -1.130 119.978 121.223 -0.191 0.000 2.362 284 L HA 0.164 4.502 4.340 -0.002 0.000 0.204 284 L C 0.169 177.036 176.870 -0.005 0.000 1.060 284 L CA -0.025 54.763 54.840 -0.087 0.000 0.827 284 L CB 0.063 42.098 42.059 -0.040 0.000 1.027 284 L HN 0.022 nan 8.230 nan 0.000 0.474 285 Y N -2.487 117.825 120.300 0.020 0.000 2.553 285 Y HA 0.740 5.289 4.550 -0.002 0.000 0.347 285 Y C -0.787 175.137 175.900 0.041 0.000 1.019 285 Y CA -1.380 56.736 58.100 0.026 0.000 1.032 285 Y CB 1.297 39.769 38.460 0.020 0.000 1.284 285 Y HN -0.335 nan 8.280 nan 0.000 0.466 286 T N 4.200 118.909 114.554 0.258 0.000 2.921 286 T HA 0.373 4.722 4.350 -0.002 0.000 0.297 286 T C -1.482 173.356 174.700 0.229 0.000 1.013 286 T CA -0.622 61.601 62.100 0.205 0.000 0.990 286 T CB 1.242 70.182 68.868 0.119 0.000 1.023 286 T HN 0.817 nan 8.240 nan 0.000 0.447 287 L N 4.555 125.921 121.223 0.238 0.000 2.272 287 L HA 0.436 4.775 4.340 -0.002 0.000 0.284 287 L C -0.436 176.561 176.870 0.211 0.000 1.045 287 L CA -0.575 54.392 54.840 0.211 0.000 0.842 287 L CB 0.142 42.331 42.059 0.216 0.000 1.224 287 L HN 0.777 nan 8.230 nan 0.000 0.430 288 H N 4.538 123.676 119.070 0.114 0.000 2.487 288 H HA 0.556 5.110 4.556 -0.003 0.000 0.333 288 H C -1.196 174.175 175.328 0.071 0.000 1.114 288 H CA -0.186 55.921 56.048 0.097 0.000 1.310 288 H CB 1.265 31.067 29.762 0.067 0.000 1.462 288 H HN 0.485 nan 8.280 nan 0.000 0.516 289 I N 4.251 124.342 120.570 -0.799 0.000 2.533 289 I HA 0.153 4.321 4.170 -0.002 0.000 0.290 289 I C -0.773 174.978 176.117 -0.611 0.000 1.056 289 I CA -0.690 60.243 61.300 -0.612 0.000 1.057 289 I CB 1.770 39.444 38.000 -0.545 0.000 1.240 289 I HN 0.665 nan 8.210 nan 0.000 0.423 290 N N 5.929 124.424 118.700 -0.342 0.000 2.405 290 N HA 0.175 4.913 4.740 -0.002 0.000 0.260 290 N C -0.505 174.968 175.510 -0.060 0.000 1.152 290 N CA 0.058 53.067 53.050 -0.068 0.000 0.948 290 N CB 0.892 39.406 38.487 0.046 0.000 1.111 290 N HN 0.585 nan 8.380 nan 0.000 0.485 291 E N 1.548 121.772 120.200 0.040 0.000 2.263 291 E HA 0.153 4.502 4.350 -0.002 0.000 0.268 291 E C -1.214 175.431 176.600 0.074 0.000 0.884 291 E CA -0.691 55.754 56.400 0.075 0.000 0.766 291 E CB 1.811 31.613 29.700 0.169 0.000 1.196 291 E HN 0.249 nan 8.360 nan 0.000 0.416 292 K N 2.777 123.203 120.400 0.044 0.000 2.248 292 K HA 0.306 4.625 4.320 -0.002 0.000 0.281 292 K C -0.827 175.723 176.600 -0.084 0.000 1.054 292 K CA -0.305 55.924 56.287 -0.096 0.000 0.903 292 K CB 1.094 33.586 32.500 -0.013 0.000 1.077 292 K HN 0.355 nan 8.250 nan 0.000 0.474 293 S N 1.646 117.256 115.700 -0.150 0.000 2.601 293 S HA 0.237 4.705 4.470 -0.002 0.000 0.271 293 S C -0.633 173.920 174.600 -0.078 0.000 1.305 293 S CA -0.670 57.482 58.200 -0.080 0.000 1.022 293 S CB 1.438 64.594 63.200 -0.075 0.000 0.940 293 S HN 0.600 nan 8.310 nan 0.000 0.525 294 S N 1.859 117.535 115.700 -0.040 0.000 2.454 294 S HA 0.495 4.964 4.470 -0.002 0.000 0.306 294 S C -0.618 173.964 174.600 -0.031 0.000 1.100 294 S CA -0.844 57.340 58.200 -0.026 0.000 1.087 294 S CB 1.105 64.300 63.200 -0.009 0.000 1.019 294 S HN 0.667 nan 8.310 nan 0.000 0.480 295 E N 0.530 120.714 120.200 -0.027 0.000 2.308 295 E HA 0.245 4.594 4.350 -0.002 0.000 0.275 295 E C 0.185 176.768 176.600 -0.029 0.000 0.890 295 E CA -0.555 55.823 56.400 -0.036 0.000 0.754 295 E CB 1.620 31.289 29.700 -0.053 0.000 1.207 295 E HN 0.623 nan 8.360 nan 0.000 0.426 296 T N -0.230 114.303 114.554 -0.034 0.000 2.929 296 T HA 0.133 4.482 4.350 -0.002 0.000 0.271 296 T C 0.999 175.678 174.700 -0.036 0.000 1.085 296 T CA 0.640 62.722 62.100 -0.030 0.000 1.125 296 T CB -0.059 68.790 68.868 -0.032 0.000 0.874 296 T HN 0.761 nan 8.240 nan 0.000 0.494 297 G N -0.233 108.537 108.800 -0.050 0.000 2.236 297 G HA2 0.445 4.404 3.960 -0.002 0.000 0.231 297 G HA3 0.445 4.404 3.960 -0.002 0.000 0.231 297 G C 0.207 175.049 174.900 -0.095 0.000 1.334 297 G CA -0.115 44.947 45.100 -0.062 0.000 1.137 297 G HN 1.403 nan 8.290 nan 0.000 0.482 298 G N -0.857 107.881 108.800 -0.103 0.000 2.525 298 G HA2 0.290 4.249 3.960 -0.002 0.000 0.248 298 G HA3 0.290 4.249 3.960 -0.002 0.000 0.248 298 G C 0.272 175.053 174.900 -0.199 0.000 1.238 298 G CA 0.389 45.413 45.100 -0.127 0.000 0.926 298 G HN 2.445 nan 8.290 nan 0.000 0.574 299 L N -1.425 119.655 121.223 -0.239 0.000 1.997 299 L HA -0.088 4.251 4.340 -0.002 0.000 0.543 299 L C 0.281 176.987 176.870 -0.274 0.000 1.001 299 L CA 0.317 54.913 54.840 -0.408 0.000 1.210 299 L CB -0.653 40.908 42.059 -0.830 0.000 1.886 299 L HN 0.873 nan 8.230 nan 0.000 0.996 300 K N 3.128 123.451 120.400 -0.128 0.000 2.118 300 K HA 0.622 4.941 4.320 -0.002 0.000 0.267 300 K C -0.642 176.176 176.600 0.363 0.000 0.991 300 K CA -0.611 55.726 56.287 0.083 0.000 0.916 300 K CB 1.772 34.320 32.500 0.079 0.000 1.041 300 K HN 0.310 nan 8.250 nan 0.000 0.455 301 F N 2.505 122.594 119.950 0.232 0.000 2.513 301 F HA 0.407 4.932 4.527 -0.003 0.000 0.358 301 F C 0.184 176.249 175.800 0.442 0.000 1.118 301 F CA -0.286 57.895 58.000 0.302 0.000 1.037 301 F CB -0.185 38.817 39.000 0.004 0.000 1.276 301 F HN 0.880 nan 8.300 nan 0.000 0.446 302 A N 4.837 127.854 122.820 0.329 0.000 5.581 302 A HA -0.364 3.954 4.320 -0.002 0.000 0.286 302 A C 1.192 178.782 177.584 0.009 0.000 2.048 302 A CA 1.588 53.647 52.037 0.038 0.000 0.715 302 A CB -1.094 17.826 19.000 -0.133 0.000 1.192 302 A HN 1.094 nan 8.150 nan 0.000 0.364 303 R N -0.177 120.235 120.500 -0.147 0.000 2.310 303 R HA 0.518 4.857 4.340 -0.002 0.000 0.202 303 R C 0.175 176.321 176.300 -0.256 0.000 0.933 303 R CA 0.772 56.745 56.100 -0.212 0.000 1.054 303 R CB -0.792 29.335 30.300 -0.288 0.000 0.985 303 R HN 0.412 nan 8.270 nan 0.000 0.489 304 F N 1.263 121.208 119.950 -0.009 0.000 2.418 304 F HA 0.269 4.794 4.527 -0.002 0.000 0.341 304 F C 0.598 176.414 175.800 0.026 0.000 1.120 304 F CA -0.595 57.421 58.000 0.026 0.000 1.232 304 F CB 0.605 39.655 39.000 0.085 0.000 1.175 304 F HN 0.002 nan 8.300 nan 0.000 0.569 305 N N 3.836 122.657 118.700 0.201 0.000 2.546 305 N HA 0.227 4.965 4.740 -0.002 0.000 0.238 305 N C -0.813 174.717 175.510 0.032 0.000 0.984 305 N CA -0.323 52.768 53.050 0.070 0.000 0.935 305 N CB 1.129 39.626 38.487 0.018 0.000 1.122 305 N HN 0.278 nan 8.380 nan 0.000 0.510 306 I N 4.542 125.087 120.570 -0.043 0.000 2.379 306 I HA 0.183 4.352 4.170 -0.002 0.000 0.290 306 I C -1.727 174.302 176.117 -0.147 0.000 1.063 306 I CA -2.202 59.018 61.300 -0.135 0.000 1.351 306 I CB 0.222 38.021 38.000 -0.335 0.000 1.410 306 I HN 0.129 nan 8.210 nan 0.000 0.505 307 P HA 0.085 nan 4.420 nan 0.000 0.272 307 P C 0.519 177.722 177.300 -0.162 0.000 1.223 307 P CA -0.239 62.724 63.100 -0.228 0.000 0.784 307 P CB 1.131 32.606 31.700 -0.375 0.000 0.923 308 A N 2.840 125.602 122.820 -0.097 0.000 1.978 308 A HA -0.219 4.100 4.320 -0.002 0.000 0.220 308 A C 1.767 179.372 177.584 0.034 0.000 1.170 308 A CA 1.786 53.809 52.037 -0.024 0.000 0.636 308 A CB -1.283 17.703 19.000 -0.022 0.000 0.810 308 A HN 0.547 nan 8.150 nan 0.000 0.448 309 D N -0.694 119.699 120.400 -0.011 0.000 2.203 309 D HA -0.198 4.441 4.640 -0.002 0.000 0.199 309 D C 1.269 177.752 176.300 0.304 0.000 0.997 309 D CA 1.713 55.771 54.000 0.096 0.000 0.863 309 D CB -0.426 40.408 40.800 0.057 0.000 0.928 309 D HN 0.823 nan 8.370 nan 0.000 0.458 310 H N -0.888 118.245 119.070 0.106 0.000 2.575 310 H HA 0.256 4.811 4.556 -0.002 0.000 0.267 310 H C 0.612 176.108 175.328 0.281 0.000 0.966 310 H CA -0.431 55.720 56.048 0.172 0.000 1.165 310 H CB 0.994 30.839 29.762 0.138 0.000 1.433 310 H HN 0.022 nan 8.280 nan 0.000 0.544 311 I N 2.295 123.064 120.570 0.331 0.000 2.304 311 I HA 0.004 4.172 4.170 -0.002 0.000 0.291 311 I C 0.063 176.349 176.117 0.281 0.000 1.018 311 I CA -0.415 61.052 61.300 0.278 0.000 1.260 311 I CB 0.673 38.790 38.000 0.194 0.000 1.390 311 I HN 0.218 nan 8.210 nan 0.000 0.475 312 F N 5.422 125.521 119.950 0.248 0.000 2.678 312 F HA 0.401 4.926 4.527 -0.003 0.000 0.305 312 F C -0.220 175.756 175.800 0.293 0.000 1.090 312 F CA -0.618 57.519 58.000 0.229 0.000 1.272 312 F CB 0.015 39.156 39.000 0.236 0.000 1.060 312 F HN 0.274 nan 8.300 nan 0.000 0.576 313 Y N 1.277 121.490 120.300 -0.145 0.000 2.521 313 Y HA 0.546 5.095 4.550 -0.002 0.000 0.332 313 Y C -1.131 174.762 175.900 -0.012 0.000 1.121 313 Y CA -1.207 56.867 58.100 -0.043 0.000 1.037 313 Y CB 1.747 40.166 38.460 -0.068 0.000 1.330 313 Y HN 0.144 nan 8.280 nan 0.000 0.452 314 S N 2.248 117.653 115.700 -0.492 0.000 2.537 314 S HA 0.834 5.303 4.470 -0.002 0.000 0.271 314 S C -0.959 173.450 174.600 -0.318 0.000 1.148 314 S CA -0.237 57.839 58.200 -0.206 0.000 0.868 314 S CB 1.785 64.962 63.200 -0.039 0.000 1.115 314 S HN 1.053 nan 8.310 nan 0.000 0.461 315 T N -1.943 112.571 114.554 -0.067 0.000 2.831 315 T HA 0.715 5.064 4.350 -0.002 0.000 0.287 315 T C -2.609 172.119 174.700 0.047 0.000 1.070 315 T CA -2.017 60.084 62.100 0.002 0.000 1.010 315 T CB 0.986 69.939 68.868 0.142 0.000 1.264 315 T HN 0.259 nan 8.240 nan 0.000 0.532 316 P HA -0.050 nan 4.420 nan 0.000 0.221 316 P C 1.037 178.247 177.300 -0.151 0.000 1.145 316 P CA 1.157 64.209 63.100 -0.080 0.000 0.795 316 P CB -0.018 31.610 31.700 -0.121 0.000 0.775 317 H N -2.893 116.260 119.070 0.138 0.000 2.729 317 H HA 0.339 4.894 4.556 -0.002 0.000 0.263 317 H C 0.484 175.930 175.328 0.196 0.000 0.961 317 H CA 0.603 56.748 56.048 0.160 0.000 1.217 317 H CB 0.739 30.607 29.762 0.176 0.000 1.447 317 H HN 0.066 nan 8.280 nan 0.000 0.496 318 S N 0.262 116.151 115.700 0.315 0.000 2.685 318 S HA 0.539 5.008 4.470 -0.002 0.000 0.282 318 S C -1.192 173.632 174.600 0.373 0.000 1.159 318 S CA -0.809 57.585 58.200 0.323 0.000 0.833 318 S CB 2.408 65.727 63.200 0.198 0.000 1.151 318 S HN 0.239 nan 8.310 nan 0.000 0.485 319 F N -1.204 118.790 119.950 0.072 0.000 2.654 319 F HA 0.861 5.387 4.527 -0.002 0.000 0.308 319 F C -1.738 174.076 175.800 0.023 0.000 1.108 319 F CA -1.184 56.839 58.000 0.037 0.000 0.957 319 F CB 0.509 39.533 39.000 0.041 0.000 1.309 319 F HN 0.341 nan 8.300 nan 0.000 0.446 320 V N 3.000 122.832 119.914 -0.136 0.000 2.604 320 V HA 0.782 4.901 4.120 -0.002 0.000 0.305 320 V C -0.815 175.043 176.094 -0.393 0.000 1.043 320 V CA -0.864 61.153 62.300 -0.471 0.000 0.888 320 V CB 1.504 32.935 31.823 -0.654 0.000 0.995 320 V HN 0.879 nan 8.190 nan 0.000 0.429 321 F N 2.198 121.906 119.950 -0.403 0.000 2.613 321 F HA 0.893 5.419 4.527 -0.002 0.000 0.310 321 F C -0.246 175.618 175.800 0.107 0.000 1.085 321 F CA -1.514 56.432 58.000 -0.090 0.000 0.945 321 F CB 1.214 40.195 39.000 -0.031 0.000 1.298 321 F HN 0.446 nan 8.300 nan 0.000 0.455 322 V N 0.022 120.177 119.914 0.400 0.000 3.237 322 V HA 0.296 4.414 4.120 -0.002 0.000 0.305 322 V C -0.356 175.756 176.094 0.029 0.000 1.096 322 V CA -0.514 61.901 62.300 0.191 0.000 1.130 322 V CB 1.107 32.974 31.823 0.073 0.000 1.048 322 V HN 0.991 nan 8.190 nan 0.000 0.484 323 N N 0.787 119.435 118.700 -0.087 0.000 2.400 323 N HA 0.401 5.139 4.740 -0.002 0.000 0.288 323 N C 0.506 175.935 175.510 -0.135 0.000 1.024 323 N CA -0.848 52.101 53.050 -0.169 0.000 0.894 323 N CB 1.599 39.862 38.487 -0.373 0.000 1.173 323 N HN 0.826 nan 8.380 nan 0.000 0.487 324 L N 3.921 125.079 121.223 -0.108 0.000 2.056 324 L HA 0.033 4.372 4.340 -0.002 0.000 0.207 324 L C 0.141 176.964 176.870 -0.079 0.000 1.078 324 L CA 1.776 56.565 54.840 -0.085 0.000 0.749 324 L CB 0.039 42.067 42.059 -0.052 0.000 0.901 324 L HN 0.521 nan 8.230 nan 0.000 0.433 325 K N 1.271 121.614 120.400 -0.095 0.000 2.800 325 K HA 0.327 4.645 4.320 -0.002 0.000 0.185 325 K C -2.435 174.103 176.600 -0.102 0.000 1.082 325 K CA -1.752 54.490 56.287 -0.075 0.000 0.978 325 K CB 0.553 33.022 32.500 -0.051 0.000 1.364 325 K HN 0.149 nan 8.250 nan 0.000 0.592 326 P HA 0.014 nan 4.420 nan 0.000 0.271 326 P C 0.785 178.118 177.300 0.056 0.000 1.216 326 P CA -0.198 62.867 63.100 -0.059 0.000 0.771 326 P CB 1.578 33.266 31.700 -0.021 0.000 0.864 327 V N 1.610 121.655 119.914 0.219 0.000 3.217 327 V HA 0.011 4.130 4.120 -0.002 0.000 0.264 327 V C 1.341 177.316 176.094 -0.200 0.000 1.135 327 V CA 1.713 63.921 62.300 -0.153 0.000 1.142 327 V CB -0.560 30.968 31.823 -0.491 0.000 0.754 327 V HN 0.825 nan 8.190 nan 0.000 0.484 328 T N -1.486 113.064 114.554 -0.007 0.000 2.907 328 T HA 0.187 4.536 4.350 -0.002 0.000 0.344 328 T C -1.830 172.903 174.700 0.055 0.000 1.675 328 T CA -0.830 61.306 62.100 0.059 0.000 1.076 328 T CB 1.405 70.381 68.868 0.180 0.000 1.483 328 T HN 0.108 nan 8.240 nan 0.000 0.487 329 D N 1.373 121.790 120.400 0.028 0.000 2.502 329 D HA 0.424 5.062 4.640 -0.002 0.000 0.249 329 D C 1.386 177.547 176.300 -0.233 0.000 1.188 329 D CA 2.373 56.367 54.000 -0.009 0.000 0.890 329 D CB 0.268 41.096 40.800 0.046 0.000 1.140 329 D HN 1.051 nan 8.370 nan 0.000 0.505 330 G N 2.571 111.329 108.800 -0.069 0.000 2.201 330 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.212 330 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.212 330 G C 0.308 175.253 174.900 0.074 0.000 0.994 330 G CA -0.093 44.955 45.100 -0.087 0.000 0.644 330 G HN 0.776 nan 8.290 nan 0.000 0.508 331 H N 1.121 120.176 119.070 -0.024 0.000 3.253 331 H HA 0.418 4.972 4.556 -0.002 0.000 0.250 331 H C 0.841 176.171 175.328 0.003 0.000 1.051 331 H CA 0.250 56.290 56.048 -0.013 0.000 1.458 331 H CB 0.139 29.881 29.762 -0.034 0.000 1.549 331 H HN 0.636 nan 8.280 nan 0.000 0.506 332 V N 3.277 123.315 119.914 0.206 0.000 3.204 332 V HA 0.627 4.746 4.120 -0.002 0.000 0.316 332 V C -0.726 175.268 176.094 -0.166 0.000 1.160 332 V CA -1.153 61.163 62.300 0.027 0.000 1.044 332 V CB 2.297 34.251 31.823 0.219 0.000 1.136 332 V HN 0.560 nan 8.190 nan 0.000 0.455 333 L N 0.953 121.840 121.223 -0.560 0.000 2.381 333 L HA 0.746 5.085 4.340 -0.002 0.000 0.268 333 L C -1.052 175.294 176.870 -0.873 0.000 0.997 333 L CA -0.845 53.502 54.840 -0.822 0.000 0.818 333 L CB 2.213 43.450 42.059 -1.370 0.000 1.310 333 L HN 0.521 nan 8.230 nan 0.000 0.416 334 V N 1.341 120.896 119.914 -0.599 0.000 2.417 334 V HA 0.630 4.749 4.120 -0.002 0.000 0.291 334 V C -0.211 175.603 176.094 -0.467 0.000 1.024 334 V CA -0.243 61.757 62.300 -0.500 0.000 0.861 334 V CB 1.742 33.355 31.823 -0.350 0.000 0.985 334 V HN 0.840 nan 8.190 nan 0.000 0.436 335 S N 5.523 120.913 115.700 -0.516 0.000 2.564 335 S HA 0.645 5.114 4.470 -0.002 0.000 0.274 335 S C -2.936 171.668 174.600 0.005 0.000 1.124 335 S CA -0.999 57.020 58.200 -0.301 0.000 0.869 335 S CB 2.957 65.879 63.200 -0.463 0.000 1.105 335 S HN 0.621 nan 8.310 nan 0.000 0.472 336 P HA 0.326 nan 4.420 nan 0.000 0.277 336 P C -0.203 177.472 177.300 0.626 0.000 1.240 336 P CA -0.413 62.922 63.100 0.392 0.000 0.798 336 P CB 0.993 32.881 31.700 0.313 0.000 0.979 337 K N 0.868 121.556 120.400 0.479 0.000 2.103 337 K HA -0.063 4.256 4.320 -0.002 0.000 0.204 337 K C 1.331 178.083 176.600 0.252 0.000 1.052 337 K CA 0.811 57.310 56.287 0.353 0.000 0.945 337 K CB -0.060 32.529 32.500 0.148 0.000 0.722 337 K HN 0.382 nan 8.250 nan 0.000 0.443 338 R N 1.630 122.250 120.500 0.200 0.000 2.449 338 R HA 0.034 4.372 4.340 -0.002 0.000 0.296 338 R C -0.809 175.486 176.300 -0.008 0.000 1.047 338 R CA -0.122 56.033 56.100 0.092 0.000 1.018 338 R CB 0.617 30.975 30.300 0.096 0.000 0.962 338 R HN -0.159 nan 8.270 nan 0.000 0.428 339 V N 7.229 127.058 119.914 -0.142 0.000 2.326 339 V HA 0.131 4.249 4.120 -0.002 0.000 0.249 339 V C -0.018 175.899 176.094 -0.295 0.000 1.114 339 V CA -0.088 61.931 62.300 -0.468 0.000 1.028 339 V CB 0.209 31.860 31.823 -0.285 0.000 1.170 339 V HN 0.566 nan 8.190 nan 0.000 0.494 340 V N 4.000 123.761 119.914 -0.255 0.000 2.876 340 V HA 0.668 4.787 4.120 -0.002 0.000 0.312 340 V C -1.991 174.112 176.094 0.014 0.000 1.085 340 V CA -1.690 60.571 62.300 -0.065 0.000 0.945 340 V CB 2.453 34.280 31.823 0.008 0.000 1.017 340 V HN 0.385 nan 8.190 nan 0.000 0.428 341 P HA 0.069 nan 4.420 nan 0.000 0.217 341 P C 0.101 177.462 177.300 0.103 0.000 1.153 341 P CA 0.670 63.828 63.100 0.097 0.000 0.843 341 P CB 0.432 32.173 31.700 0.069 0.000 0.794 342 R N 0.155 120.702 120.500 0.077 0.000 2.459 342 R HA 0.296 4.634 4.340 -0.002 0.000 0.281 342 R C 1.612 177.963 176.300 0.086 0.000 1.050 342 R CA -0.638 55.505 56.100 0.073 0.000 1.055 342 R CB 0.156 30.488 30.300 0.055 0.000 1.045 342 R HN 0.146 nan 8.270 nan 0.000 0.495 343 L N 1.019 122.295 121.223 0.088 0.000 2.201 343 L HA -0.143 4.196 4.340 -0.002 0.000 0.212 343 L C 1.787 178.711 176.870 0.091 0.000 1.105 343 L CA 1.609 56.516 54.840 0.112 0.000 0.775 343 L CB -0.309 41.824 42.059 0.125 0.000 0.913 343 L HN 0.744 nan 8.230 nan 0.000 0.440 344 T N -5.351 109.242 114.554 0.066 0.000 3.160 344 T HA -0.042 4.306 4.350 -0.002 0.000 0.257 344 T C 1.094 175.823 174.700 0.048 0.000 1.147 344 T CA 0.369 62.498 62.100 0.049 0.000 1.064 344 T CB -0.139 68.750 68.868 0.035 0.000 0.949 344 T HN 0.158 nan 8.240 nan 0.000 0.526 345 D N 0.913 121.348 120.400 0.059 0.000 2.333 345 D HA 0.224 4.862 4.640 -0.002 0.000 0.208 345 D C 0.726 177.064 176.300 0.064 0.000 0.984 345 D CA 0.092 54.124 54.000 0.054 0.000 0.873 345 D CB 0.016 40.848 40.800 0.053 0.000 0.935 345 D HN 0.428 nan 8.370 nan 0.000 0.521 346 L N 1.218 122.488 121.223 0.079 0.000 2.452 346 L HA 0.177 4.516 4.340 -0.002 0.000 0.267 346 L C 1.113 178.025 176.870 0.070 0.000 1.188 346 L CA -0.280 54.614 54.840 0.090 0.000 0.821 346 L CB 0.617 42.745 42.059 0.116 0.000 1.102 346 L HN -0.031 nan 8.230 nan 0.000 0.470 347 T N -3.133 111.463 114.554 0.069 0.000 2.899 347 T HA 0.118 4.466 4.350 -0.002 0.000 0.284 347 T C 0.714 175.436 174.700 0.037 0.000 1.004 347 T CA -0.847 61.282 62.100 0.050 0.000 1.043 347 T CB 1.327 70.230 68.868 0.059 0.000 1.013 347 T HN 0.493 nan 8.240 nan 0.000 0.518 348 D N 1.389 121.803 120.400 0.024 0.000 2.172 348 D HA -0.139 4.500 4.640 -0.002 0.000 0.196 348 D C 2.275 178.582 176.300 0.011 0.000 0.999 348 D CA 1.797 55.809 54.000 0.019 0.000 0.856 348 D CB -0.705 40.103 40.800 0.014 0.000 0.934 348 D HN 0.780 nan 8.370 nan 0.000 0.453 349 A N 0.882 123.698 122.820 -0.006 0.000 1.902 349 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 349 A C 2.094 179.549 177.584 -0.214 0.000 1.181 349 A CA 1.587 53.573 52.037 -0.086 0.000 0.623 349 A CB -0.485 18.461 19.000 -0.090 0.000 0.818 349 A HN 0.244 nan 8.150 nan 0.000 0.443 350 E N -1.041 119.087 120.200 -0.120 0.000 2.107 350 E HA -0.094 4.254 4.350 -0.002 0.000 0.191 350 E C 2.047 178.680 176.600 0.055 0.000 0.982 350 E CA 1.401 57.781 56.400 -0.033 0.000 0.809 350 E CB -0.265 29.491 29.700 0.094 0.000 0.756 350 E HN 0.574 nan 8.360 nan 0.000 0.459 351 T N 1.009 115.617 114.554 0.089 0.000 2.737 351 T HA -0.143 4.206 4.350 -0.002 0.000 0.265 351 T C 2.031 176.855 174.700 0.207 0.000 1.038 351 T CA 1.201 63.420 62.100 0.199 0.000 1.144 351 T CB -0.231 68.721 68.868 0.140 0.000 0.866 351 T HN 0.241 nan 8.240 nan 0.000 0.434 352 A N 1.560 124.413 122.820 0.056 0.000 1.883 352 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 352 A C 2.096 179.608 177.584 -0.119 0.000 1.186 352 A CA 2.283 54.289 52.037 -0.051 0.000 0.624 352 A CB -0.962 17.966 19.000 -0.119 0.000 0.822 352 A HN 0.542 nan 8.150 nan 0.000 0.444 353 D N -0.919 119.452 120.400 -0.048 0.000 2.097 353 D HA -0.138 4.500 4.640 -0.002 0.000 0.195 353 D C 1.794 178.137 176.300 0.070 0.000 0.989 353 D CA 1.253 55.298 54.000 0.074 0.000 0.827 353 D CB -0.197 40.731 40.800 0.212 0.000 0.966 353 D HN 0.209 nan 8.370 nan 0.000 0.456 354 L N -0.605 120.641 121.223 0.038 0.000 2.043 354 L HA -0.140 4.198 4.340 -0.002 0.000 0.212 354 L C 1.822 178.524 176.870 -0.279 0.000 1.075 354 L CA 1.683 56.450 54.840 -0.122 0.000 0.752 354 L CB -0.529 41.405 42.059 -0.209 0.000 0.891 354 L HN 0.130 nan 8.230 nan 0.000 0.432 355 F N -1.679 118.253 119.950 -0.029 0.000 2.569 355 F HA 0.055 4.581 4.527 -0.002 0.000 0.295 355 F C 2.198 177.968 175.800 -0.051 0.000 1.115 355 F CA 0.504 58.480 58.000 -0.041 0.000 1.450 355 F CB -0.296 38.677 39.000 -0.045 0.000 1.107 355 F HN -0.030 nan 8.300 nan 0.000 0.563 356 I N -0.953 119.659 120.570 0.070 0.000 2.439 356 I HA -0.191 3.977 4.170 -0.002 0.000 0.251 356 I C 2.133 178.268 176.117 0.029 0.000 1.139 356 I CA 0.627 61.936 61.300 0.015 0.000 1.438 356 I CB -0.259 37.686 38.000 -0.092 0.000 1.085 356 I HN -0.072 nan 8.210 nan 0.000 0.427 357 V N 0.914 120.848 119.914 0.035 0.000 2.453 357 V HA -0.216 3.903 4.120 -0.002 0.000 0.247 357 V C 2.690 178.745 176.094 -0.065 0.000 1.048 357 V CA 1.789 64.100 62.300 0.018 0.000 1.049 357 V CB -0.707 31.169 31.823 0.090 0.000 0.672 357 V HN 0.462 nan 8.190 nan 0.000 0.457 358 A N -0.502 122.269 122.820 -0.082 0.000 1.940 358 A HA -0.268 4.051 4.320 -0.002 0.000 0.219 358 A C 2.343 179.902 177.584 -0.042 0.000 1.176 358 A CA 2.108 54.090 52.037 -0.092 0.000 0.631 358 A CB -0.473 18.456 19.000 -0.118 0.000 0.814 358 A HN 0.479 nan 8.150 nan 0.000 0.446 359 K N -0.120 120.275 120.400 -0.009 0.000 2.057 359 K HA -0.173 4.145 4.320 -0.002 0.000 0.207 359 K C 1.991 178.569 176.600 -0.037 0.000 1.049 359 K CA 1.775 58.059 56.287 -0.004 0.000 0.931 359 K CB -0.156 32.352 32.500 0.013 0.000 0.714 359 K HN 0.498 nan 8.250 nan 0.000 0.440 360 K N 0.008 120.368 120.400 -0.067 0.000 2.057 360 K HA -0.074 4.244 4.320 -0.002 0.000 0.206 360 K C 2.020 178.540 176.600 -0.133 0.000 1.050 360 K CA 1.124 57.342 56.287 -0.116 0.000 0.935 360 K CB 0.010 32.389 32.500 -0.201 0.000 0.715 360 K HN -0.049 nan 8.250 nan 0.000 0.439 361 V N 1.634 121.468 119.914 -0.133 0.000 2.358 361 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 361 V C 2.493 178.540 176.094 -0.079 0.000 1.047 361 V CA 1.676 63.921 62.300 -0.092 0.000 1.035 361 V CB -0.462 31.328 31.823 -0.054 0.000 0.658 361 V HN 0.389 nan 8.190 nan 0.000 0.452 362 Q N -0.045 119.719 119.800 -0.060 0.000 2.045 362 Q HA -0.283 4.055 4.340 -0.002 0.000 0.206 362 Q C 2.298 178.274 176.000 -0.040 0.000 0.991 362 Q CA 2.395 58.173 55.803 -0.043 0.000 0.851 362 Q CB -0.317 28.407 28.738 -0.024 0.000 0.911 362 Q HN 0.635 nan 8.270 nan 0.000 0.418 363 A N 0.982 123.778 122.820 -0.041 0.000 1.883 363 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 363 A C 2.074 179.637 177.584 -0.036 0.000 1.186 363 A CA 1.728 53.746 52.037 -0.032 0.000 0.624 363 A CB -0.782 18.199 19.000 -0.031 0.000 0.822 363 A HN 0.586 nan 8.150 nan 0.000 0.444 364 M N -0.066 119.496 119.600 -0.062 0.000 2.080 364 M HA -0.115 4.364 4.480 -0.002 0.000 0.260 364 M C 2.037 178.289 176.300 -0.080 0.000 1.068 364 M CA 1.848 57.103 55.300 -0.076 0.000 1.109 364 M CB -0.912 31.619 32.600 -0.115 0.000 1.342 364 M HN 0.431 nan 8.290 nan 0.000 0.405 365 L N -0.132 121.020 121.223 -0.117 0.000 2.046 365 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 365 L C 2.353 179.284 176.870 0.102 0.000 1.077 365 L CA 1.383 56.194 54.840 -0.049 0.000 0.747 365 L CB -0.751 41.248 42.059 -0.099 0.000 0.896 365 L HN 0.367 nan 8.230 nan 0.000 0.432 366 E N 0.090 120.312 120.200 0.038 0.000 2.110 366 E HA -0.261 4.087 4.350 -0.002 0.000 0.193 366 E C 2.153 178.781 176.600 0.047 0.000 0.988 366 E CA 1.097 57.524 56.400 0.045 0.000 0.804 366 E CB 0.022 29.729 29.700 0.011 0.000 0.745 366 E HN 0.345 nan 8.360 nan 0.000 0.458 367 K N 0.131 120.552 120.400 0.034 0.000 2.062 367 K HA -0.203 4.116 4.320 -0.002 0.000 0.205 367 K C 2.183 178.800 176.600 0.027 0.000 1.051 367 K CA 1.395 57.696 56.287 0.023 0.000 0.941 367 K CB -0.084 32.426 32.500 0.017 0.000 0.719 367 K HN 0.098 nan 8.250 nan 0.000 0.440 368 H N -0.223 118.820 119.070 -0.045 0.000 2.299 368 H HA -0.066 4.488 4.556 -0.002 0.000 0.302 368 H C 1.578 176.826 175.328 -0.134 0.000 1.078 368 H CA 2.002 57.991 56.048 -0.099 0.000 1.323 368 H CB 0.014 29.685 29.762 -0.152 0.000 1.381 368 H HN 0.300 nan 8.280 nan 0.000 0.498 369 H N 0.068 119.121 119.070 -0.028 0.000 2.547 369 H HA -0.009 4.546 4.556 -0.003 0.000 0.266 369 H C 0.529 175.814 175.328 -0.072 0.000 0.988 369 H CA 0.675 56.685 56.048 -0.063 0.000 1.147 369 H CB -0.141 29.656 29.762 0.058 0.000 1.365 369 H HN 0.465 nan 8.280 nan 0.000 0.589 370 N N 1.389 120.100 118.700 0.018 0.000 2.671 370 N HA -0.174 4.564 4.740 -0.002 0.000 0.261 370 N C -0.507 175.015 175.510 0.021 0.000 1.053 370 N CA 0.723 53.773 53.050 0.000 0.000 0.732 370 N CB -1.198 37.267 38.487 -0.037 0.000 0.887 370 N HN 0.216 nan 8.380 nan 0.000 0.546 371 V N -1.748 118.185 119.914 0.032 0.000 3.155 371 V HA 0.813 4.931 4.120 -0.002 0.000 0.313 371 V C 1.259 177.355 176.094 0.003 0.000 1.162 371 V CA 0.119 62.428 62.300 0.015 0.000 1.048 371 V CB 1.644 33.476 31.823 0.015 0.000 1.092 371 V HN 0.310 nan 8.190 nan 0.000 0.447 372 T N -3.072 111.477 114.554 -0.009 0.000 3.043 372 T HA 0.395 4.743 4.350 -0.002 0.000 0.272 372 T C 0.440 175.130 174.700 -0.018 0.000 0.990 372 T CA 0.235 62.327 62.100 -0.012 0.000 0.897 372 T CB -0.063 68.796 68.868 -0.015 0.000 1.111 372 T HN 0.734 nan 8.240 nan 0.000 0.529 373 S N 0.706 116.392 115.700 -0.023 0.000 2.568 373 S HA 0.794 5.263 4.470 -0.002 0.000 0.293 373 S C -0.883 173.699 174.600 -0.030 0.000 1.089 373 S CA -0.619 57.563 58.200 -0.030 0.000 0.945 373 S CB 2.168 65.341 63.200 -0.045 0.000 1.077 373 S HN 0.333 nan 8.310 nan 0.000 0.485 374 T N 1.608 116.146 114.554 -0.027 0.000 2.982 374 T HA 0.492 4.840 4.350 -0.002 0.000 0.321 374 T C -1.071 173.620 174.700 -0.015 0.000 1.229 374 T CA -0.463 61.625 62.100 -0.021 0.000 1.044 374 T CB 1.891 70.750 68.868 -0.015 0.000 1.184 374 T HN 0.476 nan 8.240 nan 0.000 0.477 375 T N 3.577 118.126 114.554 -0.008 0.000 2.779 375 T HA 0.562 4.910 4.350 -0.002 0.000 0.280 375 T C -0.412 174.298 174.700 0.017 0.000 0.987 375 T CA -0.582 61.520 62.100 0.004 0.000 0.966 375 T CB 0.333 69.210 68.868 0.015 0.000 0.933 375 T HN 0.302 nan 8.240 nan 0.000 0.442 376 I N 2.817 123.406 120.570 0.033 0.000 2.354 376 I HA 0.422 4.590 4.170 -0.002 0.000 0.292 376 I C 0.032 176.194 176.117 0.075 0.000 0.989 376 I CA -0.638 60.697 61.300 0.058 0.000 1.188 376 I CB 1.148 39.197 38.000 0.082 0.000 1.342 376 I HN 0.676 nan 8.210 nan 0.000 0.457 377 C N 7.314 126.674 119.300 0.099 0.000 2.609 377 C HA 0.814 5.272 4.460 -0.002 0.000 0.313 377 C C -0.742 174.344 174.990 0.160 0.000 1.175 377 C CA -0.176 58.910 59.018 0.114 0.000 1.434 377 C CB 1.165 28.948 27.740 0.070 0.000 2.005 377 C HN 0.541 nan 8.230 nan 0.000 0.471 378 V N 6.277 126.261 119.914 0.117 0.000 2.569 378 V HA 0.442 4.560 4.120 -0.002 0.000 0.301 378 V C -0.763 175.361 176.094 0.049 0.000 1.044 378 V CA -0.354 61.983 62.300 0.061 0.000 0.874 378 V CB 1.730 33.594 31.823 0.069 0.000 1.002 378 V HN 0.888 nan 8.190 nan 0.000 0.424 379 Q N 2.726 122.538 119.800 0.019 0.000 2.398 379 Q HA 0.443 4.782 4.340 -0.002 0.000 0.251 379 Q C -0.930 175.076 176.000 0.010 0.000 0.999 379 Q CA -0.379 55.447 55.803 0.038 0.000 0.874 379 Q CB 1.664 30.455 28.738 0.089 0.000 1.215 379 Q HN 0.643 nan 8.270 nan 0.000 0.470 380 D N 2.570 122.987 120.400 0.029 0.000 2.472 380 D HA 0.528 5.167 4.640 -0.002 0.000 0.234 380 D C -0.264 176.063 176.300 0.045 0.000 1.088 380 D CA 0.190 54.212 54.000 0.037 0.000 0.882 380 D CB 0.567 41.393 40.800 0.042 0.000 1.037 380 D HN 0.697 nan 8.370 nan 0.000 0.520 381 G N 2.970 111.802 108.800 0.054 0.000 2.428 381 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.681 381 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.681 381 G C 0.452 175.386 174.900 0.056 0.000 1.340 381 G CA -0.234 44.897 45.100 0.052 0.000 0.915 381 G HN 0.343 nan 8.290 nan 0.000 0.645 382 K N -0.072 120.359 120.400 0.051 0.000 2.032 382 K HA -0.062 4.256 4.320 -0.002 0.000 0.209 382 K C 1.797 178.425 176.600 0.047 0.000 1.048 382 K CA 2.593 58.910 56.287 0.051 0.000 0.927 382 K CB -0.161 32.364 32.500 0.041 0.000 0.712 382 K HN 0.490 nan 8.250 nan 0.000 0.441 383 D N -0.572 119.852 120.400 0.039 0.000 2.378 383 D HA -0.034 4.604 4.640 -0.002 0.000 0.227 383 D C 0.676 176.998 176.300 0.037 0.000 1.012 383 D CA 0.920 54.941 54.000 0.035 0.000 0.905 383 D CB 0.278 41.095 40.800 0.028 0.000 0.895 383 D HN 0.341 nan 8.370 nan 0.000 0.532 384 A N -0.164 122.682 122.820 0.044 0.000 2.387 384 A HA 0.488 4.807 4.320 -0.002 0.000 0.234 384 A C 1.692 179.310 177.584 0.057 0.000 1.253 384 A CA 0.563 52.627 52.037 0.045 0.000 0.894 384 A CB 0.220 19.247 19.000 0.044 0.000 0.963 384 A HN 0.174 nan 8.150 nan 0.000 0.508 385 G N -0.588 108.250 108.800 0.063 0.000 2.157 385 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.248 385 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.248 385 G C 0.242 175.212 174.900 0.117 0.000 0.979 385 G CA 0.364 45.510 45.100 0.078 0.000 0.650 385 G HN 0.855 nan 8.290 nan 0.000 0.529 386 Q N 0.966 120.838 119.800 0.120 0.000 2.247 386 Q HA 0.378 4.716 4.340 -0.002 0.000 0.288 386 Q C 1.853 177.962 176.000 0.182 0.000 1.079 386 Q CA 1.128 57.034 55.803 0.172 0.000 0.932 386 Q CB 0.443 29.262 28.738 0.134 0.000 1.133 386 Q HN 0.581 nan 8.270 nan 0.000 0.377 387 T N 0.170 114.869 114.554 0.241 0.000 3.031 387 T HA 0.092 4.441 4.350 -0.002 0.000 0.254 387 T C 0.672 175.465 174.700 0.155 0.000 1.060 387 T CA 0.429 62.636 62.100 0.178 0.000 1.135 387 T CB 0.288 69.257 68.868 0.168 0.000 0.896 387 T HN 0.425 nan 8.240 nan 0.000 0.472 388 V N 0.973 120.991 119.914 0.173 0.000 2.604 388 V HA 0.634 4.753 4.120 -0.002 0.000 0.305 388 V C -2.798 173.354 176.094 0.096 0.000 1.043 388 V CA -2.730 59.605 62.300 0.058 0.000 0.888 388 V CB 2.242 33.951 31.823 -0.189 0.000 0.995 388 V HN 0.006 nan 8.190 nan 0.000 0.429 389 P HA 0.126 nan 4.420 nan 0.000 0.246 389 P C -0.421 176.954 177.300 0.125 0.000 1.675 389 P CA 0.760 63.908 63.100 0.081 0.000 0.908 389 P CB -1.095 30.626 31.700 0.034 0.000 1.890 390 H N -0.790 118.324 119.070 0.073 0.000 3.017 390 H HA 0.257 4.812 4.556 -0.003 0.000 0.340 390 H C -0.641 174.912 175.328 0.375 0.000 1.014 390 H CA -0.902 55.242 56.048 0.161 0.000 1.341 390 H CB 1.657 31.451 29.762 0.053 0.000 1.739 390 H HN -0.287 nan 8.280 nan 0.000 0.506 391 V N 6.584 126.852 119.914 0.589 0.000 2.584 391 V HA -0.031 4.087 4.120 -0.002 0.000 0.303 391 V C 0.210 176.512 176.094 0.347 0.000 1.035 391 V CA 0.842 63.352 62.300 0.349 0.000 1.172 391 V CB -0.357 31.610 31.823 0.241 0.000 0.896 391 V HN 0.718 nan 8.190 nan 0.000 0.486 392 H N 3.623 122.740 119.070 0.078 0.000 2.947 392 H HA 0.548 5.102 4.556 -0.002 0.000 0.354 392 H C -1.250 173.933 175.328 -0.241 0.000 1.085 392 H CA -1.200 54.766 56.048 -0.137 0.000 1.253 392 H CB 1.185 30.858 29.762 -0.148 0.000 1.757 392 H HN 0.464 nan 8.280 nan 0.000 0.523 393 I N 3.862 124.269 120.570 -0.271 0.000 2.331 393 I HA 0.130 4.298 4.170 -0.002 0.000 0.292 393 I C 0.325 176.308 176.117 -0.223 0.000 0.998 393 I CA -0.560 60.592 61.300 -0.247 0.000 1.267 393 I CB 0.830 38.652 38.000 -0.297 0.000 1.386 393 I HN 0.455 nan 8.210 nan 0.000 0.476 394 H N 7.089 126.144 119.070 -0.024 0.000 2.580 394 H HA 0.444 4.999 4.556 -0.002 0.000 0.322 394 H C -0.348 174.958 175.328 -0.038 0.000 1.082 394 H CA -0.030 56.035 56.048 0.028 0.000 1.383 394 H CB 1.686 31.466 29.762 0.030 0.000 1.450 394 H HN 0.402 nan 8.280 nan 0.000 0.505 395 I N 5.583 126.205 120.570 0.086 0.000 2.437 395 I HA 0.132 4.301 4.170 -0.002 0.000 0.279 395 I C -0.450 175.665 176.117 -0.003 0.000 1.028 395 I CA -0.331 60.980 61.300 0.018 0.000 1.142 395 I CB 1.003 38.995 38.000 -0.013 0.000 1.266 395 I HN 0.231 nan 8.210 nan 0.000 0.461 396 L N 8.219 129.414 121.223 -0.046 0.000 2.277 396 L HA 0.463 4.801 4.340 -0.002 0.000 0.284 396 L C -2.423 174.437 176.870 -0.018 0.000 1.028 396 L CA -1.777 53.025 54.840 -0.062 0.000 0.835 396 L CB 0.719 42.741 42.059 -0.062 0.000 1.215 396 L HN 0.204 nan 8.230 nan 0.000 0.425 397 P HA 0.168 nan 4.420 nan 0.000 0.269 397 P C -0.823 176.459 177.300 -0.031 0.000 1.209 397 P CA -0.245 62.823 63.100 -0.054 0.000 0.776 397 P CB 0.642 32.265 31.700 -0.128 0.000 0.876 398 R N 2.721 123.194 120.500 -0.046 0.000 2.740 398 R HA 0.636 4.975 4.340 -0.002 0.000 0.282 398 R C -0.006 176.252 176.300 -0.071 0.000 0.969 398 R CA -0.882 55.171 56.100 -0.079 0.000 0.918 398 R CB 1.835 32.066 30.300 -0.115 0.000 1.175 398 R HN 0.461 nan 8.270 nan 0.000 0.464 399 R N -0.293 120.154 120.500 -0.088 0.000 2.919 399 R HA 0.569 4.908 4.340 -0.002 0.000 0.260 399 R C 0.909 177.157 176.300 -0.086 0.000 1.067 399 R CA -0.228 55.834 56.100 -0.063 0.000 1.003 399 R CB 1.053 31.332 30.300 -0.034 0.000 1.192 399 R HN 0.715 nan 8.270 nan 0.000 0.488 400 A N 0.467 123.250 122.820 -0.062 0.000 1.898 400 A HA -0.026 4.293 4.320 -0.002 0.000 0.216 400 A C 1.860 179.402 177.584 -0.070 0.000 1.181 400 A CA 1.922 53.920 52.037 -0.065 0.000 0.620 400 A CB -1.286 17.688 19.000 -0.044 0.000 0.819 400 A HN 0.772 nan 8.150 nan 0.000 0.442 401 G N -0.708 108.060 108.800 -0.052 0.000 2.604 401 G HA2 0.010 3.968 3.960 -0.002 0.000 0.216 401 G HA3 0.010 3.968 3.960 -0.002 0.000 0.216 401 G C 0.339 175.194 174.900 -0.074 0.000 1.265 401 G CA 0.881 45.955 45.100 -0.043 0.000 0.804 401 G HN 0.571 nan 8.290 nan 0.000 0.579 402 D N -1.122 119.230 120.400 -0.080 0.000 10.624 402 D HA -0.115 4.523 4.640 -0.002 0.000 0.341 402 D C 0.635 176.840 176.300 -0.158 0.000 2.887 402 D CA 1.097 55.000 54.000 -0.162 0.000 2.462 402 D CB -0.226 40.365 40.800 -0.348 0.000 1.048 402 D HN 0.370 nan 8.370 nan 0.000 0.880 424 R N 0.529 121.018 120.500 -0.017 0.000 1.098 424 R HA 0.034 4.373 4.340 -0.002 0.000 0.420 424 R C -0.061 176.228 176.300 -0.019 0.000 1.363 424 R CA 1.019 57.103 56.100 -0.025 0.000 1.363 424 R CB -1.282 28.988 30.300 -0.049 0.000 3.756 424 R HN 0.414 nan 8.270 nan 0.000 0.493 425 S N 0.665 116.355 115.700 -0.016 0.000 2.610 425 S HA 0.165 4.634 4.470 -0.002 0.000 0.273 425 S C 0.906 175.505 174.600 -0.002 0.000 1.274 425 S CA -0.340 57.859 58.200 -0.001 0.000 1.023 425 S CB 1.801 65.003 63.200 0.002 0.000 0.962 425 S HN 0.725 nan 8.310 nan 0.000 0.523 426 N N 1.207 119.928 118.700 0.035 0.000 2.137 426 N HA -0.237 4.501 4.740 -0.002 0.000 0.190 426 N C 1.628 177.172 175.510 0.058 0.000 1.017 426 N CA 1.964 55.065 53.050 0.085 0.000 0.859 426 N CB -0.264 38.295 38.487 0.121 0.000 1.002 426 N HN 0.852 nan 8.380 nan 0.000 0.428 427 E N 0.021 120.238 120.200 0.029 0.000 2.051 427 E HA -0.259 4.090 4.350 -0.002 0.000 0.192 427 E C 1.777 178.368 176.600 -0.015 0.000 0.991 427 E CA 1.168 57.576 56.400 0.014 0.000 0.799 427 E CB -0.106 29.599 29.700 0.008 0.000 0.748 427 E HN 0.569 nan 8.360 nan 0.000 0.449 428 Q N -0.129 119.652 119.800 -0.031 0.000 2.061 428 Q HA -0.185 4.153 4.340 -0.002 0.000 0.204 428 Q C 2.380 178.320 176.000 -0.099 0.000 0.984 428 Q CA 2.044 57.813 55.803 -0.056 0.000 0.846 428 Q CB -0.156 28.552 28.738 -0.049 0.000 0.902 428 Q HN 0.397 nan 8.270 nan 0.000 0.421 429 M N 0.100 119.621 119.600 -0.132 0.000 2.086 429 M HA -0.178 4.301 4.480 -0.002 0.000 0.261 429 M C 2.426 178.629 176.300 -0.162 0.000 1.067 429 M CA 1.556 56.715 55.300 -0.235 0.000 1.116 429 M CB -0.421 31.881 32.600 -0.498 0.000 1.348 429 M HN 0.256 nan 8.290 nan 0.000 0.407 430 A N -0.090 122.708 122.820 -0.035 0.000 1.933 430 A HA -0.218 4.100 4.320 -0.002 0.000 0.218 430 A C 2.024 179.599 177.584 -0.016 0.000 1.175 430 A CA 1.987 54.065 52.037 0.069 0.000 0.628 430 A CB -0.796 18.268 19.000 0.107 0.000 0.814 430 A HN 0.590 nan 8.150 nan 0.000 0.444 431 E N -0.302 119.862 120.200 -0.061 0.000 2.028 431 E HA -0.250 4.098 4.350 -0.002 0.000 0.191 431 E C 2.063 178.545 176.600 -0.196 0.000 0.988 431 E CA 1.293 57.637 56.400 -0.094 0.000 0.799 431 E CB -0.242 29.412 29.700 -0.078 0.000 0.755 431 E HN 0.737 nan 8.360 nan 0.000 0.447 432 E N 0.012 120.047 120.200 -0.275 0.000 2.097 432 E HA -0.251 4.097 4.350 -0.002 0.000 0.196 432 E C 1.885 178.032 176.600 -0.755 0.000 1.000 432 E CA 1.232 57.297 56.400 -0.558 0.000 0.804 432 E CB -0.175 29.221 29.700 -0.507 0.000 0.740 432 E HN 0.337 nan 8.360 nan 0.000 0.454 433 A N 0.386 122.982 122.820 -0.374 0.000 1.930 433 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 433 A C 2.403 179.927 177.584 -0.100 0.000 1.175 433 A CA 1.351 53.291 52.037 -0.163 0.000 0.627 433 A CB -0.572 18.511 19.000 0.137 0.000 0.815 433 A HN 0.234 nan 8.150 nan 0.000 0.443 434 V N -0.481 119.377 119.914 -0.093 0.000 2.295 434 V HA -0.233 3.885 4.120 -0.002 0.000 0.246 434 V C 2.581 178.626 176.094 -0.082 0.000 1.049 434 V CA 1.963 64.239 62.300 -0.040 0.000 1.024 434 V CB -0.726 31.078 31.823 -0.032 0.000 0.648 434 V HN 0.374 nan 8.190 nan 0.000 0.447 435 V N -0.844 118.950 119.914 -0.199 0.000 2.233 435 V HA -0.330 3.788 4.120 -0.002 0.000 0.247 435 V C 2.140 178.155 176.094 -0.132 0.000 1.050 435 V CA 2.460 64.640 62.300 -0.201 0.000 1.010 435 V CB -0.765 30.853 31.823 -0.342 0.000 0.637 435 V HN 0.556 nan 8.190 nan 0.000 0.444 436 Y N -0.216 119.847 120.300 -0.396 0.000 2.128 436 Y HA -0.307 4.242 4.550 -0.002 0.000 0.284 436 Y C 2.835 178.643 175.900 -0.154 0.000 1.154 436 Y CA 1.501 59.310 58.100 -0.486 0.000 1.149 436 Y CB -0.303 37.437 38.460 -1.199 0.000 0.976 436 Y HN 0.134 nan 8.280 nan 0.000 0.505 437 R N 1.276 121.869 120.500 0.155 0.000 2.139 437 R HA -0.200 4.139 4.340 -0.002 0.000 0.243 437 R C 1.004 177.416 176.300 0.187 0.000 1.145 437 R CA 1.982 58.250 56.100 0.280 0.000 0.976 437 R CB -0.389 30.057 30.300 0.244 0.000 0.866 437 R HN 0.507 nan 8.270 nan 0.000 0.449 438 N N -0.436 118.328 118.700 0.107 0.000 2.398 438 N HA 0.035 4.774 4.740 -0.002 0.000 0.188 438 N C 0.662 176.218 175.510 0.075 0.000 1.122 438 N CA -0.022 53.078 53.050 0.083 0.000 0.866 438 N CB 0.393 38.911 38.487 0.052 0.000 0.970 438 N HN 0.229 nan 8.380 nan 0.000 0.462 439 L N -0.200 121.070 121.223 0.078 0.000 2.766 439 L HA 0.298 4.636 4.340 -0.002 0.000 0.242 439 L C 0.325 177.229 176.870 0.056 0.000 1.136 439 L CA 0.045 54.916 54.840 0.053 0.000 0.933 439 L CB 0.211 42.283 42.059 0.021 0.000 1.241 439 L HN 0.154 nan 8.230 nan 0.000 0.522 440 M N 0.000 119.667 119.600 0.112 0.000 2.572 440 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 440 M CA 0.000 55.365 55.300 0.108 0.000 0.988 440 M CB 0.000 32.731 32.600 0.219 0.000 1.302 440 M HN 0.000 nan 8.290 nan 0.000 0.411