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 2r8v_1_A DATA FIRST_RESID 5 DATA SEQUENCE DSFVAHFREA APYIRQMRGT TLVAGIDGRL LEGGTLNKLA ADIGLLSQLG DATA SEQUENCE IRLVLIHGAY HFLDRLAAAQ GRTPHYCRGL RVTDETSLGQ AQQFAGTVRS DATA SEQUENCE RFEAALCGSX XXXXXXXSVP LVSGNFLTAR PIGVIDGTDM EYAGVIRKTD DATA SEQUENCE TAALRFQLDA GNIVWMPPLG HSYGGKTFNL DMVQAAASVA VSLQAEKLVY DATA SEQUENCE LTLSDGISRP DGTLAETLSA QEAQSLAEHA ASETRRLISS AVAALEGGVH DATA SEQUENCE RVQILNGAAD GSLLQELFTR NGIGTSIAKE AFVSIRQAHS GDIPHIAALI DATA SEQUENCE RPLEEQGILL HRSREYLENH ISEFSILEHD GNLYGCAALK TFAEADCGEI DATA SEQUENCE ACLAVSPQAQ DGGYGERLLA HIIDKARGIG ISRLFALSTN TGEWFAERGF DATA SEQUENCE QTASEDELPE TRRKDYRSNG RNSHILVRRL HR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.114 176.300 -0.310 0.000 2.045 5 D CA 0.000 53.851 54.000 -0.248 0.000 0.868 5 D CB 0.000 40.605 40.800 -0.326 0.000 0.688 6 S N -0.268 115.283 115.700 -0.248 0.000 2.614 6 S HA 0.190 4.662 4.470 0.002 0.000 0.265 6 S C 1.243 175.740 174.600 -0.172 0.000 1.303 6 S CA -0.516 57.608 58.200 -0.125 0.000 1.000 6 S CB 0.707 63.884 63.200 -0.037 0.000 0.935 6 S HN 0.489 nan 8.310 nan 0.000 0.551 7 F N 1.883 121.783 119.950 -0.084 0.000 2.063 7 F HA -0.165 4.363 4.527 0.002 0.000 0.298 7 F C 2.095 177.893 175.800 -0.004 0.000 1.109 7 F CA 2.096 60.076 58.000 -0.034 0.000 1.212 7 F CB -0.871 38.084 39.000 -0.074 0.000 0.973 7 F HN 0.405 nan 8.300 nan 0.000 0.480 8 V N 0.518 120.431 119.914 -0.002 0.000 2.287 8 V HA -0.337 3.784 4.120 0.002 0.000 0.248 8 V C 2.760 178.812 176.094 -0.071 0.000 1.053 8 V CA 2.010 64.313 62.300 0.005 0.000 1.027 8 V CB -1.576 30.308 31.823 0.102 0.000 0.646 8 V HN 0.530 nan 8.190 nan 0.000 0.447 9 A N -1.368 121.388 122.820 -0.108 0.000 1.933 9 A HA -0.265 4.057 4.320 0.002 0.000 0.218 9 A C 1.979 179.515 177.584 -0.081 0.000 1.175 9 A CA 2.130 54.101 52.037 -0.111 0.000 0.628 9 A CB -0.788 18.115 19.000 -0.161 0.000 0.814 9 A HN 0.754 nan 8.150 nan 0.000 0.444 10 H N -2.666 116.347 119.070 -0.095 0.000 2.333 10 H HA 0.034 4.591 4.556 0.002 0.000 0.302 10 H C 1.890 177.195 175.328 -0.038 0.000 1.075 10 H CA 1.255 57.257 56.048 -0.077 0.000 1.348 10 H CB -0.187 29.500 29.762 -0.125 0.000 1.393 10 H HN 0.540 nan 8.280 nan 0.000 0.509 11 F N 1.243 121.011 119.950 -0.303 0.000 2.120 11 F HA -0.265 4.263 4.527 0.002 0.000 0.300 11 F C 2.400 178.101 175.800 -0.165 0.000 1.095 11 F CA 0.920 58.727 58.000 -0.322 0.000 1.249 11 F CB 0.087 38.770 39.000 -0.528 0.000 0.995 11 F HN 0.070 nan 8.300 nan 0.000 0.480 12 R N -0.091 120.410 120.500 0.003 0.000 2.148 12 R HA -0.176 4.165 4.340 0.002 0.000 0.223 12 R C 2.020 178.286 176.300 -0.055 0.000 1.088 12 R CA 1.363 57.430 56.100 -0.055 0.000 0.985 12 R CB -0.343 29.935 30.300 -0.036 0.000 0.880 12 R HN 0.426 nan 8.270 nan 0.000 0.451 13 E N 0.815 121.020 120.200 0.008 0.000 2.106 13 E HA -0.155 4.196 4.350 0.002 0.000 0.192 13 E C 1.720 178.343 176.600 0.039 0.000 0.984 13 E CA 1.235 57.659 56.400 0.040 0.000 0.806 13 E CB -0.025 29.753 29.700 0.130 0.000 0.750 13 E HN 0.326 nan 8.360 nan 0.000 0.458 14 A N 0.970 123.827 122.820 0.062 0.000 2.067 14 A HA 0.168 4.490 4.320 0.002 0.000 0.217 14 A C 2.359 179.921 177.584 -0.037 0.000 1.156 14 A CA 1.107 53.219 52.037 0.124 0.000 0.683 14 A CB -0.530 18.509 19.000 0.065 0.000 0.808 14 A HN 0.426 nan 8.150 nan 0.000 0.455 15 A N 0.922 123.636 122.820 -0.176 0.000 1.917 15 A HA -0.113 4.209 4.320 0.002 0.000 0.219 15 A C 0.176 177.644 177.584 -0.194 0.000 1.182 15 A CA 2.070 53.975 52.037 -0.221 0.000 0.633 15 A CB -1.596 17.272 19.000 -0.220 0.000 0.819 15 A HN 0.473 nan 8.150 nan 0.000 0.448 16 P HA -0.073 nan 4.420 nan 0.000 0.220 16 P C 0.809 177.926 177.300 -0.304 0.000 1.152 16 P CA 0.993 63.878 63.100 -0.358 0.000 0.812 16 P CB -0.163 31.202 31.700 -0.560 0.000 0.792 17 Y N -1.115 119.229 120.300 0.073 0.000 2.365 17 Y HA 0.014 4.565 4.550 0.002 0.000 0.293 17 Y C 2.281 178.306 175.900 0.207 0.000 1.119 17 Y CA 0.141 58.307 58.100 0.110 0.000 1.203 17 Y CB -0.814 37.728 38.460 0.137 0.000 1.026 17 Y HN -0.166 nan 8.280 nan 0.000 0.549 18 I N 0.155 120.911 120.570 0.309 0.000 2.226 18 I HA -0.312 3.859 4.170 0.002 0.000 0.245 18 I C 2.602 178.772 176.117 0.089 0.000 1.100 18 I CA 1.390 62.813 61.300 0.205 0.000 1.374 18 I CB -0.405 37.569 38.000 -0.043 0.000 1.057 18 I HN 0.161 nan 8.210 nan 0.000 0.413 19 R N 0.976 121.484 120.500 0.014 0.000 2.080 19 R HA -0.224 4.118 4.340 0.002 0.000 0.236 19 R C 2.403 178.710 176.300 0.012 0.000 1.137 19 R CA 1.814 57.907 56.100 -0.013 0.000 0.943 19 R CB -0.153 30.117 30.300 -0.050 0.000 0.846 19 R HN 0.397 nan 8.270 nan 0.000 0.431 20 Q N -0.722 119.099 119.800 0.035 0.000 2.030 20 Q HA -0.167 4.175 4.340 0.002 0.000 0.204 20 Q C 2.083 178.099 176.000 0.027 0.000 0.986 20 Q CA 1.676 57.498 55.803 0.032 0.000 0.843 20 Q CB -0.042 28.738 28.738 0.070 0.000 0.904 20 Q HN 0.338 nan 8.270 nan 0.000 0.420 21 M N 0.393 120.034 119.600 0.068 0.000 2.374 21 M HA -0.043 4.438 4.480 0.002 0.000 0.264 21 M C 0.887 177.210 176.300 0.039 0.000 1.067 21 M CA 0.679 56.008 55.300 0.049 0.000 1.103 21 M CB -0.683 31.982 32.600 0.107 0.000 1.402 21 M HN 0.090 nan 8.290 nan 0.000 0.444 22 R N 0.728 121.252 120.500 0.039 0.000 2.489 22 R HA 0.218 4.559 4.340 0.002 0.000 0.287 22 R C 0.930 177.226 176.300 -0.006 0.000 1.053 22 R CA 1.016 57.127 56.100 0.019 0.000 1.036 22 R CB 0.147 30.452 30.300 0.009 0.000 0.966 22 R HN 0.514 nan 8.270 nan 0.000 0.432 23 G N 2.603 111.397 108.800 -0.009 0.000 2.168 23 G HA2 -0.278 3.683 3.960 0.002 0.000 0.257 23 G HA3 -0.278 3.683 3.960 0.002 0.000 0.257 23 G C 0.120 174.997 174.900 -0.038 0.000 0.997 23 G CA 0.725 45.811 45.100 -0.024 0.000 0.708 23 G HN 0.661 nan 8.290 nan 0.000 0.520 24 T N 0.277 114.807 114.554 -0.039 0.000 2.943 24 T HA 0.653 5.004 4.350 0.002 0.000 0.284 24 T C 0.342 175.006 174.700 -0.059 0.000 1.015 24 T CA 0.427 62.488 62.100 -0.065 0.000 1.042 24 T CB 1.242 70.068 68.868 -0.070 0.000 1.055 24 T HN 0.163 nan 8.240 nan 0.000 0.500 25 T N 3.002 117.510 114.554 -0.078 0.000 2.859 25 T HA 0.662 5.013 4.350 0.002 0.000 0.281 25 T C -0.936 173.715 174.700 -0.081 0.000 1.005 25 T CA -0.556 61.501 62.100 -0.072 0.000 1.025 25 T CB 0.776 69.599 68.868 -0.075 0.000 0.977 25 T HN 0.440 nan 8.240 nan 0.000 0.458 26 L N 3.185 124.364 121.223 -0.073 0.000 2.476 26 L HA 0.671 5.012 4.340 0.002 0.000 0.269 26 L C -1.503 175.311 176.870 -0.093 0.000 0.965 26 L CA -0.748 54.041 54.840 -0.085 0.000 0.845 26 L CB 1.324 43.341 42.059 -0.070 0.000 1.259 26 L HN 0.408 nan 8.230 nan 0.000 0.403 27 V N 4.438 124.278 119.914 -0.124 0.000 2.370 27 V HA 0.675 4.796 4.120 0.002 0.000 0.279 27 V C 0.371 176.359 176.094 -0.178 0.000 1.029 27 V CA -0.274 61.940 62.300 -0.143 0.000 0.870 27 V CB 1.464 33.195 31.823 -0.154 0.000 0.984 27 V HN 0.830 nan 8.190 nan 0.000 0.451 28 A N 4.084 126.811 122.820 -0.154 0.000 2.256 28 A HA 0.726 5.047 4.320 0.002 0.000 0.317 28 A C 0.514 178.006 177.584 -0.154 0.000 1.318 28 A CA -0.209 51.737 52.037 -0.153 0.000 0.894 28 A CB 0.693 19.638 19.000 -0.091 0.000 1.165 28 A HN 0.988 nan 8.150 nan 0.000 0.525 29 G N 2.141 110.851 108.800 -0.150 0.000 2.351 29 G HA2 0.508 4.469 3.960 0.002 0.000 0.287 29 G HA3 0.508 4.469 3.960 0.002 0.000 0.287 29 G C -0.331 174.605 174.900 0.060 0.000 1.159 29 G CA -0.214 44.886 45.100 0.000 0.000 0.929 29 G HN 0.688 nan 8.290 nan 0.000 0.435 30 I N 2.378 122.950 120.570 0.003 0.000 2.406 30 I HA 0.160 4.331 4.170 0.002 0.000 0.290 30 I C -0.112 176.046 176.117 0.069 0.000 0.999 30 I CA -0.946 60.371 61.300 0.028 0.000 1.124 30 I CB 1.967 39.956 38.000 -0.020 0.000 1.289 30 I HN 0.385 nan 8.210 nan 0.000 0.441 31 D N 4.815 125.262 120.400 0.078 0.000 2.458 31 D HA -0.015 4.626 4.640 0.002 0.000 0.243 31 D C 1.198 177.576 176.300 0.130 0.000 1.146 31 D CA 0.349 54.405 54.000 0.094 0.000 0.877 31 D CB 1.834 42.663 40.800 0.049 0.000 1.176 31 D HN 0.805 nan 8.370 nan 0.000 0.461 32 G N 4.076 113.003 108.800 0.212 0.000 2.471 32 G HA2 -0.227 3.735 3.960 0.002 0.000 0.219 32 G HA3 -0.227 3.735 3.960 0.002 0.000 0.219 32 G C 1.625 176.678 174.900 0.255 0.000 1.125 32 G CA 0.257 45.538 45.100 0.301 0.000 0.775 32 G HN 0.503 nan 8.290 nan 0.000 0.548 33 R N -0.039 120.550 120.500 0.148 0.000 2.117 33 R HA 0.022 4.363 4.340 0.002 0.000 0.243 33 R C 2.287 178.642 176.300 0.091 0.000 1.143 33 R CA 0.832 56.987 56.100 0.092 0.000 0.968 33 R CB -0.453 29.833 30.300 -0.024 0.000 0.863 33 R HN 0.361 nan 8.270 nan 0.000 0.444 34 L N 0.332 121.605 121.223 0.083 0.000 2.465 34 L HA -0.031 4.310 4.340 0.002 0.000 0.224 34 L C 1.200 178.132 176.870 0.104 0.000 1.145 34 L CA 0.459 55.348 54.840 0.082 0.000 0.834 34 L CB -0.154 41.952 42.059 0.077 0.000 0.944 34 L HN 0.185 nan 8.230 nan 0.000 0.451 35 L N -0.529 120.761 121.223 0.110 0.000 2.672 35 L HA 0.060 4.402 4.340 0.002 0.000 0.236 35 L C 1.212 178.130 176.870 0.079 0.000 1.186 35 L CA 0.331 55.229 54.840 0.098 0.000 0.977 35 L CB -0.079 41.994 42.059 0.023 0.000 1.203 35 L HN 0.312 nan 8.230 nan 0.000 0.448 36 E N -0.904 119.352 120.200 0.093 0.000 2.489 36 E HA 0.116 4.467 4.350 0.002 0.000 0.208 36 E C 1.365 178.006 176.600 0.069 0.000 0.814 36 E CA 0.147 56.599 56.400 0.086 0.000 1.348 36 E CB 0.514 30.292 29.700 0.130 0.000 1.334 36 E HN 0.386 nan 8.360 nan 0.000 0.672 37 G N 0.203 109.042 108.800 0.066 0.000 2.447 37 G HA2 0.146 4.108 3.960 0.002 0.000 0.269 37 G HA3 0.146 4.108 3.960 0.002 0.000 0.269 37 G C 0.869 175.793 174.900 0.040 0.000 1.455 37 G CA 0.119 45.250 45.100 0.051 0.000 1.061 37 G HN 0.218 nan 8.290 nan 0.000 0.545 38 G N -1.455 107.364 108.800 0.032 0.000 2.956 38 G HA2 0.148 4.109 3.960 0.002 0.000 0.207 38 G HA3 0.148 4.109 3.960 0.002 0.000 0.207 38 G C 1.320 176.239 174.900 0.031 0.000 1.162 38 G CA 1.283 46.399 45.100 0.026 0.000 0.796 38 G HN 0.822 nan 8.290 nan 0.000 0.527 39 T N -2.071 112.509 114.554 0.043 0.000 3.107 39 T HA 0.224 4.575 4.350 0.002 0.000 0.249 39 T C 1.784 176.525 174.700 0.069 0.000 1.096 39 T CA -0.176 61.954 62.100 0.051 0.000 1.012 39 T CB 0.226 69.125 68.868 0.052 0.000 0.977 39 T HN 0.145 nan 8.240 nan 0.000 0.527 40 L N 0.735 121.997 121.223 0.065 0.000 2.269 40 L HA 0.234 4.575 4.340 0.002 0.000 0.200 40 L C 1.704 178.604 176.870 0.050 0.000 1.069 40 L CA 0.951 55.846 54.840 0.091 0.000 0.804 40 L CB -0.503 41.606 42.059 0.083 0.000 0.987 40 L HN 0.117 nan 8.230 nan 0.000 0.468 41 N N 0.927 119.632 118.700 0.009 0.000 2.223 41 N HA -0.221 4.521 4.740 0.002 0.000 0.185 41 N C 1.653 177.157 175.510 -0.012 0.000 1.016 41 N CA 1.103 54.135 53.050 -0.029 0.000 0.863 41 N CB -0.062 38.407 38.487 -0.030 0.000 0.983 41 N HN 0.271 nan 8.380 nan 0.000 0.429 42 K N 1.121 121.532 120.400 0.018 0.000 2.103 42 K HA 0.029 4.350 4.320 0.002 0.000 0.204 42 K C 2.004 178.631 176.600 0.045 0.000 1.052 42 K CA 0.560 56.862 56.287 0.026 0.000 0.945 42 K CB 0.002 32.521 32.500 0.032 0.000 0.722 42 K HN 0.258 nan 8.250 nan 0.000 0.443 43 L N -2.377 118.891 121.223 0.076 0.000 2.463 43 L HA 0.355 4.696 4.340 0.002 0.000 0.219 43 L C 2.006 178.976 176.870 0.167 0.000 1.088 43 L CA 0.910 55.823 54.840 0.121 0.000 0.849 43 L CB -0.230 41.914 42.059 0.143 0.000 1.012 43 L HN 0.010 nan 8.230 nan 0.000 0.468 44 A N 1.222 124.111 122.820 0.115 0.000 1.917 44 A HA -0.166 4.155 4.320 0.002 0.000 0.219 44 A C 2.502 180.049 177.584 -0.061 0.000 1.182 44 A CA 2.085 54.064 52.037 -0.097 0.000 0.633 44 A CB -0.919 17.814 19.000 -0.445 0.000 0.819 44 A HN 0.642 nan 8.150 nan 0.000 0.448 45 A N -0.436 122.367 122.820 -0.028 0.000 1.930 45 A HA -0.113 4.208 4.320 0.002 0.000 0.217 45 A C 1.745 179.347 177.584 0.030 0.000 1.175 45 A CA 1.761 53.789 52.037 -0.016 0.000 0.627 45 A CB -0.441 18.551 19.000 -0.014 0.000 0.815 45 A HN 0.446 nan 8.150 nan 0.000 0.443 46 D N -0.193 120.245 120.400 0.063 0.000 2.183 46 D HA -0.031 4.611 4.640 0.002 0.000 0.203 46 D C 1.773 178.142 176.300 0.116 0.000 0.969 46 D CA 0.799 54.853 54.000 0.091 0.000 0.842 46 D CB -0.211 40.649 40.800 0.100 0.000 0.957 46 D HN 0.497 nan 8.370 nan 0.000 0.484 47 I N 0.933 121.586 120.570 0.138 0.000 2.233 47 I HA -0.117 4.055 4.170 0.002 0.000 0.243 47 I C 2.561 178.757 176.117 0.133 0.000 1.093 47 I CA 1.109 62.512 61.300 0.172 0.000 1.380 47 I CB -0.519 37.660 38.000 0.298 0.000 1.067 47 I HN 0.004 nan 8.210 nan 0.000 0.413 48 G N 1.249 110.102 108.800 0.087 0.000 2.703 48 G HA2 -0.346 3.615 3.960 0.002 0.000 0.222 48 G HA3 -0.346 3.615 3.960 0.002 0.000 0.222 48 G C 1.713 176.646 174.900 0.055 0.000 1.183 48 G CA 1.316 46.445 45.100 0.047 0.000 0.775 48 G HN 0.352 nan 8.290 nan 0.000 0.615 49 L N 0.017 121.275 121.223 0.059 0.000 1.970 49 L HA -0.059 4.283 4.340 0.002 0.000 0.212 49 L C 3.041 179.957 176.870 0.077 0.000 1.071 49 L CA 1.238 56.112 54.840 0.057 0.000 0.751 49 L CB -0.357 41.737 42.059 0.059 0.000 0.889 49 L HN 0.282 nan 8.230 nan 0.000 0.432 50 L N -0.860 120.436 121.223 0.122 0.000 2.010 50 L HA -0.371 3.970 4.340 0.002 0.000 0.219 50 L C 2.797 179.730 176.870 0.105 0.000 1.077 50 L CA 1.894 56.825 54.840 0.152 0.000 0.773 50 L CB -0.897 41.253 42.059 0.151 0.000 0.892 50 L HN 0.366 nan 8.230 nan 0.000 0.436 51 S N -0.930 114.822 115.700 0.087 0.000 2.353 51 S HA -0.227 4.244 4.470 0.002 0.000 0.222 51 S C 1.923 176.551 174.600 0.047 0.000 1.035 51 S CA 1.358 59.596 58.200 0.064 0.000 1.025 51 S CB -0.100 63.137 63.200 0.063 0.000 0.902 51 S HN 0.407 nan 8.310 nan 0.000 0.440 52 Q N 0.549 120.375 119.800 0.043 0.000 2.297 52 Q HA 0.034 4.376 4.340 0.002 0.000 0.208 52 Q C 1.697 177.711 176.000 0.023 0.000 0.981 52 Q CA 0.820 56.640 55.803 0.028 0.000 0.876 52 Q CB -0.498 28.256 28.738 0.027 0.000 0.921 52 Q HN 0.587 nan 8.270 nan 0.000 0.446 53 L N -1.015 120.227 121.223 0.033 0.000 2.629 53 L HA 0.225 4.566 4.340 0.002 0.000 0.230 53 L C 1.008 177.897 176.870 0.032 0.000 1.151 53 L CA 0.315 55.169 54.840 0.024 0.000 0.924 53 L CB -0.114 41.960 42.059 0.025 0.000 1.137 53 L HN 0.237 nan 8.230 nan 0.000 0.457 54 G N 0.861 109.678 108.800 0.028 0.000 2.136 54 G HA2 -0.274 3.688 3.960 0.002 0.000 0.242 54 G HA3 -0.274 3.688 3.960 0.002 0.000 0.242 54 G C 0.119 175.031 174.900 0.021 0.000 0.989 54 G CA -0.282 44.827 45.100 0.016 0.000 0.682 54 G HN 0.296 nan 8.290 nan 0.000 0.522 55 I N 0.853 121.447 120.570 0.040 0.000 2.371 55 I HA 0.327 4.498 4.170 0.002 0.000 0.290 55 I C 1.004 177.129 176.117 0.014 0.000 1.028 55 I CA -0.726 60.593 61.300 0.033 0.000 1.345 55 I CB 0.780 38.818 38.000 0.063 0.000 1.407 55 I HN 0.067 nan 8.210 nan 0.000 0.501 56 R N 6.891 127.385 120.500 -0.010 0.000 2.267 56 R HA 0.481 4.822 4.340 0.002 0.000 0.319 56 R C -1.107 175.182 176.300 -0.019 0.000 1.067 56 R CA -0.254 55.834 56.100 -0.020 0.000 0.936 56 R CB 0.363 30.638 30.300 -0.040 0.000 1.006 56 R HN 0.497 nan 8.270 nan 0.000 0.452 57 L N 3.538 124.759 121.223 -0.004 0.000 2.313 57 L HA 0.470 4.811 4.340 0.002 0.000 0.283 57 L C -0.630 176.231 176.870 -0.015 0.000 1.013 57 L CA -1.016 53.825 54.840 0.002 0.000 0.816 57 L CB 1.820 43.908 42.059 0.048 0.000 1.236 57 L HN 0.324 nan 8.230 nan 0.000 0.419 58 V N 4.918 124.802 119.914 -0.050 0.000 2.513 58 V HA 0.515 4.636 4.120 0.002 0.000 0.299 58 V C -0.134 175.899 176.094 -0.103 0.000 1.035 58 V CA -0.529 61.727 62.300 -0.074 0.000 0.889 58 V CB 2.002 33.762 31.823 -0.105 0.000 0.988 58 V HN 0.502 nan 8.190 nan 0.000 0.440 59 L N 5.827 126.966 121.223 -0.140 0.000 2.381 59 L HA 0.681 5.023 4.340 0.002 0.000 0.274 59 L C -0.860 175.740 176.870 -0.450 0.000 0.988 59 L CA -0.407 54.274 54.840 -0.266 0.000 0.824 59 L CB 1.968 43.871 42.059 -0.259 0.000 1.263 59 L HN 0.455 nan 8.230 nan 0.000 0.410 60 I N 1.924 122.250 120.570 -0.407 0.000 2.545 60 I HA 0.405 4.576 4.170 0.002 0.000 0.292 60 I C -0.752 175.131 176.117 -0.390 0.000 1.040 60 I CA -0.711 60.319 61.300 -0.450 0.000 1.068 60 I CB 2.162 39.994 38.000 -0.279 0.000 1.251 60 I HN 0.695 nan 8.210 nan 0.000 0.424 61 H N 2.732 121.546 119.070 -0.427 0.000 2.670 61 H HA 0.843 5.400 4.556 0.002 0.000 0.361 61 H C -0.193 175.066 175.328 -0.114 0.000 1.169 61 H CA -0.816 55.083 56.048 -0.250 0.000 1.198 61 H CB 1.398 31.003 29.762 -0.262 0.000 1.700 61 H HN 0.620 nan 8.280 nan 0.000 0.542 62 G N -0.996 107.858 108.800 0.091 0.000 2.522 62 G HA2 0.493 4.455 3.960 0.002 0.000 0.304 62 G HA3 0.493 4.455 3.960 0.002 0.000 0.304 62 G C -0.042 175.065 174.900 0.345 0.000 1.210 62 G CA -0.591 44.538 45.100 0.048 0.000 0.960 62 G HN 1.026 nan 8.290 nan 0.000 0.497 63 A N -1.708 121.248 122.820 0.226 0.000 2.664 63 A HA 0.328 4.649 4.320 0.002 0.000 0.222 63 A C 1.459 179.198 177.584 0.257 0.000 1.320 63 A CA 0.009 52.223 52.037 0.294 0.000 1.029 63 A CB -0.062 19.174 19.000 0.394 0.000 1.318 63 A HN 0.486 nan 8.150 nan 0.000 0.589 64 Y N 1.078 121.445 120.300 0.112 0.000 2.102 64 Y HA -0.279 4.272 4.550 0.002 0.000 0.280 64 Y C 2.470 178.361 175.900 -0.014 0.000 1.178 64 Y CA 1.676 59.796 58.100 0.034 0.000 1.146 64 Y CB -0.846 37.622 38.460 0.014 0.000 0.968 64 Y HN 0.520 nan 8.280 nan 0.000 0.504 65 H N -2.370 116.846 119.070 0.244 0.000 2.462 65 H HA -0.123 4.434 4.556 0.002 0.000 0.292 65 H C 2.155 177.522 175.328 0.067 0.000 1.049 65 H CA 1.302 57.435 56.048 0.143 0.000 1.334 65 H CB -0.468 29.367 29.762 0.122 0.000 1.404 65 H HN 0.348 nan 8.280 nan 0.000 0.544 66 F N 1.562 121.466 119.950 -0.076 0.000 2.094 66 F HA -0.093 4.436 4.527 0.002 0.000 0.291 66 F C 2.292 177.977 175.800 -0.191 0.000 1.109 66 F CA 0.660 58.489 58.000 -0.286 0.000 1.221 66 F CB -0.751 37.676 39.000 -0.955 0.000 1.014 66 F HN -0.086 nan 8.300 nan 0.000 0.473 67 L N 0.454 121.583 121.223 -0.156 0.000 2.054 67 L HA -0.361 3.981 4.340 0.002 0.000 0.220 67 L C 2.129 178.875 176.870 -0.206 0.000 1.081 67 L CA 1.958 56.686 54.840 -0.187 0.000 0.780 67 L CB -0.991 41.056 42.059 -0.020 0.000 0.893 67 L HN 0.202 nan 8.230 nan 0.000 0.438 68 D N -0.863 119.474 120.400 -0.105 0.000 2.178 68 D HA -0.148 4.494 4.640 0.002 0.000 0.202 68 D C 2.214 178.451 176.300 -0.105 0.000 0.974 68 D CA 0.918 54.874 54.000 -0.073 0.000 0.841 68 D CB -0.176 40.626 40.800 0.004 0.000 0.953 68 D HN 0.240 nan 8.370 nan 0.000 0.478 69 R N 0.053 120.467 120.500 -0.143 0.000 2.299 69 R HA 0.131 4.473 4.340 0.002 0.000 0.197 69 R C 1.817 177.983 176.300 -0.223 0.000 0.971 69 R CA 0.134 56.154 56.100 -0.134 0.000 1.030 69 R CB 0.108 30.358 30.300 -0.085 0.000 0.932 69 R HN 0.178 nan 8.270 nan 0.000 0.477 70 L N -1.068 119.959 121.223 -0.326 0.000 2.316 70 L HA 0.186 4.527 4.340 0.002 0.000 0.207 70 L C 2.277 179.035 176.870 -0.187 0.000 1.070 70 L CA 0.591 55.249 54.840 -0.304 0.000 0.820 70 L CB -0.176 41.619 42.059 -0.439 0.000 0.992 70 L HN 0.197 nan 8.230 nan 0.000 0.466 71 A N 0.507 123.224 122.820 -0.170 0.000 1.851 71 A HA -0.239 4.082 4.320 0.002 0.000 0.216 71 A C 2.472 179.999 177.584 -0.096 0.000 1.195 71 A CA 1.978 53.939 52.037 -0.126 0.000 0.622 71 A CB -0.871 18.053 19.000 -0.127 0.000 0.831 71 A HN 0.392 nan 8.150 nan 0.000 0.444 72 A N -0.201 122.569 122.820 -0.083 0.000 1.903 72 A HA 0.052 4.373 4.320 0.002 0.000 0.219 72 A C 2.333 179.885 177.584 -0.054 0.000 1.191 72 A CA 2.423 54.426 52.037 -0.057 0.000 0.638 72 A CB -1.068 17.907 19.000 -0.042 0.000 0.823 72 A HN 1.308 nan 8.150 nan 0.000 0.451 73 A N -2.146 120.634 122.820 -0.066 0.000 2.252 73 A HA 0.207 4.528 4.320 0.002 0.000 0.207 73 A C 1.739 179.293 177.584 -0.050 0.000 1.194 73 A CA 1.457 53.463 52.037 -0.052 0.000 0.809 73 A CB -0.220 18.747 19.000 -0.056 0.000 0.814 73 A HN 0.527 nan 8.150 nan 0.000 0.482 74 Q N -2.331 117.435 119.800 -0.056 0.000 2.280 74 Q HA 0.333 4.675 4.340 0.002 0.000 0.244 74 Q C 1.132 177.106 176.000 -0.043 0.000 0.847 74 Q CA 1.211 56.982 55.803 -0.053 0.000 0.945 74 Q CB 0.655 29.351 28.738 -0.070 0.000 1.115 74 Q HN 0.833 nan 8.270 nan 0.000 0.513 75 G N 0.549 109.324 108.800 -0.042 0.000 2.254 75 G HA2 -0.268 3.693 3.960 0.002 0.000 0.225 75 G HA3 -0.268 3.693 3.960 0.002 0.000 0.225 75 G C -0.116 174.759 174.900 -0.041 0.000 1.003 75 G CA -0.007 45.073 45.100 -0.033 0.000 0.622 75 G HN 0.307 nan 8.290 nan 0.000 0.507 76 R N 1.267 121.732 120.500 -0.059 0.000 2.582 76 R HA 0.535 4.876 4.340 0.002 0.000 0.271 76 R C 0.140 176.384 176.300 -0.094 0.000 1.078 76 R CA 0.491 56.543 56.100 -0.080 0.000 1.127 76 R CB 0.380 30.621 30.300 -0.098 0.000 1.038 76 R HN 0.431 nan 8.270 nan 0.000 0.500 77 T N -0.961 113.516 114.554 -0.128 0.000 2.829 77 T HA 0.423 4.774 4.350 0.002 0.000 0.280 77 T C -2.193 172.309 174.700 -0.330 0.000 0.999 77 T CA -2.101 59.912 62.100 -0.146 0.000 0.983 77 T CB 1.697 70.538 68.868 -0.045 0.000 0.968 77 T HN 0.456 nan 8.240 nan 0.000 0.446 78 P HA 0.277 nan 4.420 nan 0.000 0.276 78 P C -0.991 176.210 177.300 -0.164 0.000 1.243 78 P CA -0.351 62.607 63.100 -0.235 0.000 0.768 78 P CB 0.358 32.045 31.700 -0.021 0.000 0.856 79 H N 2.562 121.572 119.070 -0.101 0.000 2.488 79 H HA 0.329 4.887 4.556 0.002 0.000 0.322 79 H C -0.016 175.200 175.328 -0.187 0.000 1.078 79 H CA -0.177 55.842 56.048 -0.049 0.000 1.260 79 H CB 0.378 30.111 29.762 -0.049 0.000 1.425 79 H HN 0.372 nan 8.280 nan 0.000 0.471 80 Y N 0.474 120.786 120.300 0.021 0.000 2.519 80 Y HA 0.452 5.004 4.550 0.002 0.000 0.324 80 Y C 0.459 176.345 175.900 -0.024 0.000 1.214 80 Y CA -0.572 57.497 58.100 -0.052 0.000 1.260 80 Y CB 1.626 40.037 38.460 -0.083 0.000 1.311 80 Y HN 0.610 nan 8.280 nan 0.000 0.505 81 C N 1.775 121.155 119.300 0.133 0.000 3.199 81 C HA 0.445 4.907 4.460 0.002 0.000 0.392 81 C C 0.098 175.121 174.990 0.056 0.000 1.050 81 C CA -1.167 57.889 59.018 0.064 0.000 1.222 81 C CB 0.847 28.601 27.740 0.023 0.000 1.595 81 C HN 0.873 nan 8.230 nan 0.000 0.560 82 R N 2.634 123.157 120.500 0.038 0.000 3.679 82 R HA -0.162 4.179 4.340 0.002 0.000 0.268 82 R C 1.210 177.543 176.300 0.055 0.000 1.129 82 R CA 2.215 58.335 56.100 0.033 0.000 0.747 82 R CB -1.538 28.776 30.300 0.024 0.000 1.116 82 R HN 2.697 nan 8.270 nan 0.000 0.488 83 G N -2.896 105.953 108.800 0.082 0.000 2.195 83 G HA2 -0.321 3.640 3.960 0.002 0.000 0.246 83 G HA3 -0.321 3.640 3.960 0.002 0.000 0.246 83 G C 0.236 175.268 174.900 0.219 0.000 0.984 83 G CA 0.276 45.447 45.100 0.118 0.000 0.633 83 G HN 0.350 nan 8.290 nan 0.000 0.525 84 L N -0.778 120.543 121.223 0.163 0.000 2.492 84 L HA 0.801 5.143 4.340 0.002 0.000 0.263 84 L C 0.918 177.711 176.870 -0.129 0.000 1.062 84 L CA -1.226 53.681 54.840 0.111 0.000 0.817 84 L CB 1.151 43.258 42.059 0.078 0.000 1.441 84 L HN 0.137 nan 8.230 nan 0.000 0.493 85 R N -0.285 119.991 120.500 -0.373 0.000 2.561 85 R HA 0.508 4.849 4.340 0.002 0.000 0.297 85 R C -1.607 174.452 176.300 -0.402 0.000 0.969 85 R CA -0.647 54.972 56.100 -0.801 0.000 0.879 85 R CB 1.966 31.424 30.300 -1.402 0.000 1.178 85 R HN 0.337 nan 8.270 nan 0.000 0.445 86 V N 3.959 123.662 119.914 -0.351 0.000 2.427 86 V HA 0.178 4.299 4.120 0.002 0.000 0.268 86 V C -0.137 175.871 176.094 -0.142 0.000 1.046 86 V CA 0.166 62.373 62.300 -0.155 0.000 0.970 86 V CB 1.308 33.081 31.823 -0.082 0.000 1.001 86 V HN 0.760 nan 8.190 nan 0.000 0.476 87 T N 4.687 119.222 114.554 -0.031 0.000 2.821 87 T HA 0.315 4.666 4.350 0.002 0.000 0.307 87 T C -0.166 174.599 174.700 0.107 0.000 1.034 87 T CA -0.728 61.376 62.100 0.007 0.000 0.953 87 T CB 0.644 69.544 68.868 0.053 0.000 0.968 87 T HN 0.859 nan 8.240 nan 0.000 0.462 88 D N 1.628 122.052 120.400 0.040 0.000 2.398 88 D HA 0.066 4.707 4.640 0.002 0.000 0.247 88 D C 1.225 177.495 176.300 -0.050 0.000 1.227 88 D CA -0.757 53.299 54.000 0.094 0.000 0.980 88 D CB 0.760 41.581 40.800 0.035 0.000 1.106 88 D HN 0.490 nan 8.370 nan 0.000 0.493 89 E N -0.672 119.473 120.200 -0.091 0.000 2.097 89 E HA -0.227 4.124 4.350 0.002 0.000 0.196 89 E C 1.515 177.964 176.600 -0.252 0.000 1.000 89 E CA 1.689 57.851 56.400 -0.396 0.000 0.804 89 E CB -0.033 29.570 29.700 -0.162 0.000 0.740 89 E HN 0.561 nan 8.360 nan 0.000 0.454 90 T N -0.394 114.086 114.554 -0.124 0.000 2.857 90 T HA -0.124 4.228 4.350 0.002 0.000 0.266 90 T C 1.926 176.579 174.700 -0.079 0.000 1.048 90 T CA 1.411 63.459 62.100 -0.087 0.000 1.139 90 T CB -0.174 68.661 68.868 -0.055 0.000 0.874 90 T HN 0.308 nan 8.240 nan 0.000 0.455 91 S N 1.430 117.080 115.700 -0.084 0.000 2.496 91 S HA 0.119 4.590 4.470 0.002 0.000 0.224 91 S C 2.037 176.607 174.600 -0.049 0.000 0.996 91 S CA -0.039 58.125 58.200 -0.059 0.000 0.927 91 S CB -0.383 62.774 63.200 -0.071 0.000 0.774 91 S HN 0.343 nan 8.310 nan 0.000 0.524 92 L N 2.080 123.227 121.223 -0.128 0.000 2.109 92 L HA 0.162 4.504 4.340 0.002 0.000 0.207 92 L C 2.226 179.038 176.870 -0.097 0.000 1.086 92 L CA 2.226 56.976 54.840 -0.150 0.000 0.760 92 L CB -1.892 39.929 42.059 -0.395 0.000 0.910 92 L HN 0.470 nan 8.230 nan 0.000 0.437 93 G N -0.563 108.171 108.800 -0.109 0.000 2.422 93 G HA2 -0.264 3.698 3.960 0.002 0.000 0.218 93 G HA3 -0.264 3.698 3.960 0.002 0.000 0.218 93 G C 1.420 176.338 174.900 0.030 0.000 1.140 93 G CA 0.469 45.539 45.100 -0.049 0.000 0.775 93 G HN 0.535 nan 8.290 nan 0.000 0.545 94 Q N -0.130 119.702 119.800 0.054 0.000 2.311 94 Q HA 0.208 4.549 4.340 0.002 0.000 0.203 94 Q C 2.828 178.984 176.000 0.260 0.000 0.954 94 Q CA 0.745 56.638 55.803 0.150 0.000 0.885 94 Q CB -0.032 28.778 28.738 0.120 0.000 0.963 94 Q HN 0.482 nan 8.270 nan 0.000 0.471 95 A N 0.656 123.596 122.820 0.200 0.000 2.016 95 A HA -0.162 4.159 4.320 0.002 0.000 0.217 95 A C 1.830 179.554 177.584 0.234 0.000 1.162 95 A CA 0.815 53.015 52.037 0.272 0.000 0.662 95 A CB -0.102 19.022 19.000 0.207 0.000 0.812 95 A HN 0.296 nan 8.150 nan 0.000 0.450 96 Q N -0.504 119.381 119.800 0.142 0.000 2.172 96 Q HA -0.156 4.185 4.340 0.002 0.000 0.200 96 Q C 2.149 178.222 176.000 0.123 0.000 0.964 96 Q CA 1.356 57.227 55.803 0.114 0.000 0.855 96 Q CB -0.174 28.605 28.738 0.069 0.000 0.918 96 Q HN 0.741 nan 8.270 nan 0.000 0.444 97 Q N -0.037 119.850 119.800 0.146 0.000 2.050 97 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 97 Q C 1.881 177.964 176.000 0.138 0.000 0.980 97 Q CA 1.241 57.127 55.803 0.139 0.000 0.840 97 Q CB -0.208 28.629 28.738 0.164 0.000 0.898 97 Q HN 0.301 nan 8.270 nan 0.000 0.424 98 F N 1.211 121.159 119.950 -0.004 0.000 2.161 98 F HA -0.216 4.312 4.527 0.002 0.000 0.300 98 F C 2.062 177.800 175.800 -0.104 0.000 1.089 98 F CA 1.407 59.273 58.000 -0.222 0.000 1.282 98 F CB -0.408 38.375 39.000 -0.362 0.000 1.010 98 F HN -0.001 nan 8.300 nan 0.000 0.485 99 A N -0.165 122.642 122.820 -0.022 0.000 1.968 99 A HA 0.074 4.395 4.320 0.002 0.000 0.217 99 A C 2.470 180.034 177.584 -0.034 0.000 1.169 99 A CA 1.290 53.334 52.037 0.011 0.000 0.638 99 A CB -1.634 17.484 19.000 0.197 0.000 0.812 99 A HN 0.477 nan 8.150 nan 0.000 0.446 100 G N -1.393 107.389 108.800 -0.030 0.000 2.421 100 G HA2 -0.098 3.863 3.960 0.002 0.000 0.217 100 G HA3 -0.098 3.863 3.960 0.002 0.000 0.217 100 G C 1.625 176.461 174.900 -0.105 0.000 1.143 100 G CA 1.683 46.760 45.100 -0.038 0.000 0.784 100 G HN 0.513 nan 8.290 nan 0.000 0.541 101 T N -0.693 113.766 114.554 -0.158 0.000 2.978 101 T HA 0.034 4.386 4.350 0.002 0.000 0.262 101 T C 2.317 176.864 174.700 -0.256 0.000 1.063 101 T CA 1.276 63.275 62.100 -0.168 0.000 1.140 101 T CB -0.053 68.739 68.868 -0.127 0.000 0.886 101 T HN -0.019 nan 8.240 nan 0.000 0.470 102 V N 1.382 121.042 119.914 -0.423 0.000 2.591 102 V HA 0.122 4.243 4.120 0.002 0.000 0.249 102 V C 2.763 178.674 176.094 -0.305 0.000 1.053 102 V CA 1.599 63.628 62.300 -0.451 0.000 1.068 102 V CB -0.506 30.770 31.823 -0.911 0.000 0.689 102 V HN 0.445 nan 8.190 nan 0.000 0.462 103 R N -0.501 119.816 120.500 -0.306 0.000 2.093 103 R HA -0.091 4.250 4.340 0.002 0.000 0.224 103 R C 2.498 178.544 176.300 -0.424 0.000 1.101 103 R CA 1.639 57.384 56.100 -0.591 0.000 0.979 103 R CB -0.306 29.759 30.300 -0.391 0.000 0.877 103 R HN 0.439 nan 8.270 nan 0.000 0.441 104 S N 0.286 115.836 115.700 -0.249 0.000 2.368 104 S HA -0.048 4.423 4.470 0.002 0.000 0.224 104 S C 1.924 176.430 174.600 -0.158 0.000 1.029 104 S CA 0.803 58.898 58.200 -0.176 0.000 0.988 104 S CB -0.040 63.087 63.200 -0.121 0.000 0.838 104 S HN 0.390 nan 8.310 nan 0.000 0.462 105 R N -0.809 119.603 120.500 -0.146 0.000 2.153 105 R HA 0.041 4.382 4.340 0.002 0.000 0.218 105 R C 1.996 178.237 176.300 -0.098 0.000 1.072 105 R CA 1.100 57.136 56.100 -0.107 0.000 0.990 105 R CB -0.427 29.824 30.300 -0.080 0.000 0.889 105 R HN 0.534 nan 8.270 nan 0.000 0.452 106 F N 2.218 121.986 119.950 -0.303 0.000 2.186 106 F HA -0.128 4.400 4.527 0.002 0.000 0.299 106 F C 2.312 177.951 175.800 -0.269 0.000 1.090 106 F CA 1.427 59.251 58.000 -0.294 0.000 1.307 106 F CB -0.090 38.596 39.000 -0.523 0.000 1.019 106 F HN -0.044 nan 8.300 nan 0.000 0.489 107 E N 0.280 120.351 120.200 -0.215 0.000 2.058 107 E HA -0.250 4.102 4.350 0.002 0.000 0.194 107 E C 2.293 178.755 176.600 -0.230 0.000 0.997 107 E CA 1.321 57.585 56.400 -0.226 0.000 0.801 107 E CB -0.376 29.217 29.700 -0.177 0.000 0.746 107 E HN 0.453 nan 8.360 nan 0.000 0.450 108 A N 1.005 123.715 122.820 -0.184 0.000 1.902 108 A HA -0.087 4.234 4.320 0.002 0.000 0.217 108 A C 2.381 179.860 177.584 -0.176 0.000 1.181 108 A CA 1.830 53.780 52.037 -0.146 0.000 0.623 108 A CB -0.775 18.159 19.000 -0.110 0.000 0.818 108 A HN 0.423 nan 8.150 nan 0.000 0.443 109 A N -0.732 121.953 122.820 -0.225 0.000 2.015 109 A HA 0.033 4.354 4.320 0.002 0.000 0.219 109 A C 2.093 179.490 177.584 -0.311 0.000 1.163 109 A CA 1.393 53.289 52.037 -0.235 0.000 0.646 109 A CB -0.389 18.471 19.000 -0.233 0.000 0.806 109 A HN 0.497 nan 8.150 nan 0.000 0.448 110 L N -0.720 120.241 121.223 -0.437 0.000 2.131 110 L HA -0.110 4.231 4.340 0.002 0.000 0.206 110 L C 2.525 179.265 176.870 -0.216 0.000 1.087 110 L CA 1.934 56.525 54.840 -0.416 0.000 0.767 110 L CB -0.931 40.802 42.059 -0.543 0.000 0.917 110 L HN 0.551 nan 8.230 nan 0.000 0.441 111 C N 0.573 119.767 119.300 -0.177 0.000 2.453 111 C HA 0.023 4.484 4.460 0.002 0.000 0.277 111 C C 1.703 176.637 174.990 -0.092 0.000 1.262 111 C CA 0.620 59.571 59.018 -0.112 0.000 1.718 111 C CB -1.225 26.457 27.740 -0.097 0.000 2.031 111 C HN 0.577 nan 8.230 nan 0.000 0.480 112 G N 0.435 109.175 108.800 -0.099 0.000 2.504 112 G HA2 0.516 4.478 3.960 0.002 0.000 0.326 112 G HA3 0.516 4.478 3.960 0.002 0.000 0.326 112 G C -0.306 174.547 174.900 -0.079 0.000 1.073 112 G CA 0.574 45.629 45.100 -0.076 0.000 1.030 112 G HN 0.718 nan 8.290 nan 0.000 0.448 123 V N 3.940 123.847 119.914 -0.013 0.000 2.530 123 V HA 0.523 4.644 4.120 0.002 0.000 0.282 123 V C -1.698 174.407 176.094 0.018 0.000 1.048 123 V CA -1.306 60.998 62.300 0.006 0.000 0.997 123 V CB 0.520 32.352 31.823 0.015 0.000 0.987 123 V HN 0.829 nan 8.190 nan 0.000 0.477 124 P HA 0.415 nan 4.420 nan 0.000 0.282 124 P C -1.070 176.268 177.300 0.062 0.000 1.262 124 P CA -0.354 62.767 63.100 0.034 0.000 0.773 124 P CB 1.622 33.337 31.700 0.025 0.000 0.879 125 L N 4.860 126.127 121.223 0.072 0.000 2.385 125 L HA 0.643 4.985 4.340 0.002 0.000 0.273 125 L C -1.139 175.805 176.870 0.123 0.000 0.990 125 L CA -0.740 54.169 54.840 0.115 0.000 0.821 125 L CB 2.224 44.350 42.059 0.111 0.000 1.279 125 L HN 0.181 nan 8.230 nan 0.000 0.412 126 V N 2.847 122.866 119.914 0.176 0.000 3.114 126 V HA 0.851 4.973 4.120 0.002 0.000 0.308 126 V C -0.869 175.402 176.094 0.294 0.000 1.168 126 V CA -0.439 61.980 62.300 0.198 0.000 1.015 126 V CB 2.518 34.455 31.823 0.191 0.000 1.050 126 V HN 0.825 nan 8.190 nan 0.000 0.433 127 S N 0.082 115.958 115.700 0.295 0.000 2.550 127 S HA 0.917 5.388 4.470 0.002 0.000 0.270 127 S C -0.384 174.291 174.600 0.125 0.000 1.145 127 S CA 0.304 58.700 58.200 0.327 0.000 0.852 127 S CB 1.817 65.172 63.200 0.257 0.000 1.119 127 S HN 1.506 nan 8.310 nan 0.000 0.465 128 G N 1.873 110.542 108.800 -0.218 0.000 2.578 128 G HA2 0.326 4.288 3.960 0.002 0.000 0.302 128 G HA3 0.326 4.288 3.960 0.002 0.000 0.302 128 G C -1.718 172.703 174.900 -0.798 0.000 1.243 128 G CA -0.588 44.118 45.100 -0.657 0.000 0.843 128 G HN 0.787 nan 8.290 nan 0.000 0.486 129 N N 0.477 118.737 118.700 -0.734 0.000 3.025 129 N HA 0.269 5.010 4.740 0.002 0.000 0.315 129 N C 0.146 175.487 175.510 -0.282 0.000 1.511 129 N CA -0.760 52.098 53.050 -0.320 0.000 1.097 129 N CB -0.089 38.331 38.487 -0.111 0.000 1.395 129 N HN 0.342 nan 8.380 nan 0.000 0.511 130 F N -0.220 119.768 119.950 0.064 0.000 2.456 130 F HA 0.206 4.735 4.527 0.002 0.000 0.298 130 F C 0.867 176.686 175.800 0.033 0.000 1.104 130 F CA -0.007 58.022 58.000 0.049 0.000 1.435 130 F CB 0.305 39.328 39.000 0.038 0.000 1.078 130 F HN 0.040 nan 8.300 nan 0.000 0.546 131 L N 1.352 122.654 121.223 0.132 0.000 2.272 131 L HA 0.352 4.693 4.340 0.002 0.000 0.289 131 L C 0.152 177.041 176.870 0.031 0.000 1.032 131 L CA -0.728 54.156 54.840 0.072 0.000 0.810 131 L CB 1.416 43.495 42.059 0.034 0.000 1.205 131 L HN -0.028 nan 8.230 nan 0.000 0.422 132 T N 0.357 114.914 114.554 0.006 0.000 2.767 132 T HA 0.747 5.098 4.350 0.002 0.000 0.284 132 T C -0.075 174.582 174.700 -0.071 0.000 0.973 132 T CA -0.669 61.393 62.100 -0.062 0.000 0.996 132 T CB 1.838 70.594 68.868 -0.187 0.000 0.927 132 T HN 0.618 nan 8.240 nan 0.000 0.456 133 A N 3.766 126.566 122.820 -0.033 0.000 2.282 133 A HA 0.892 5.213 4.320 0.002 0.000 0.319 133 A C 0.276 177.764 177.584 -0.159 0.000 1.121 133 A CA -1.265 50.754 52.037 -0.031 0.000 0.836 133 A CB 0.861 19.930 19.000 0.114 0.000 1.146 133 A HN 1.118 nan 8.150 nan 0.000 0.494 134 R N 0.376 120.703 120.500 -0.288 0.000 2.795 134 R HA 0.660 5.001 4.340 0.002 0.000 0.275 134 R C -3.236 172.668 176.300 -0.660 0.000 0.981 134 R CA -2.033 53.765 56.100 -0.503 0.000 0.917 134 R CB 1.186 31.320 30.300 -0.277 0.000 1.202 134 R HN 0.320 nan 8.270 nan 0.000 0.469 135 P HA 0.040 nan 4.420 nan 0.000 0.265 135 P C 0.656 177.780 177.300 -0.293 0.000 1.193 135 P CA -0.001 62.701 63.100 -0.664 0.000 0.765 135 P CB 0.486 31.883 31.700 -0.506 0.000 0.823 136 I N 1.205 121.681 120.570 -0.158 0.000 2.423 136 I HA -0.212 3.959 4.170 0.002 0.000 0.254 136 I C 1.604 177.671 176.117 -0.082 0.000 1.151 136 I CA 1.695 62.942 61.300 -0.089 0.000 1.421 136 I CB -0.923 37.056 38.000 -0.035 0.000 1.079 136 I HN 0.674 nan 8.210 nan 0.000 0.431 137 G N 0.434 109.179 108.800 -0.092 0.000 2.498 137 G HA2 -0.252 3.709 3.960 0.002 0.000 0.251 137 G HA3 -0.252 3.709 3.960 0.002 0.000 0.251 137 G C -0.258 174.615 174.900 -0.045 0.000 1.170 137 G CA -0.231 44.825 45.100 -0.072 0.000 0.944 137 G HN 0.062 nan 8.290 nan 0.000 0.567 138 V N 1.223 121.115 119.914 -0.036 0.000 2.513 138 V HA 0.707 4.828 4.120 0.002 0.000 0.299 138 V C 0.461 176.543 176.094 -0.021 0.000 1.035 138 V CA -0.430 61.855 62.300 -0.026 0.000 0.889 138 V CB 1.481 33.290 31.823 -0.024 0.000 0.988 138 V HN 0.656 nan 8.190 nan 0.000 0.440 139 I N 3.143 123.704 120.570 -0.016 0.000 2.466 139 I HA 0.420 4.591 4.170 0.002 0.000 0.289 139 I C -0.201 175.909 176.117 -0.012 0.000 1.026 139 I CA -0.585 60.708 61.300 -0.012 0.000 1.078 139 I CB 1.924 39.919 38.000 -0.008 0.000 1.249 139 I HN 0.636 nan 8.210 nan 0.000 0.429 140 D N 5.286 125.679 120.400 -0.011 0.000 2.737 140 D HA -0.218 4.423 4.640 0.002 0.000 0.233 140 D C 1.085 177.376 176.300 -0.015 0.000 1.155 140 D CA 1.557 55.550 54.000 -0.012 0.000 0.667 140 D CB -0.781 40.012 40.800 -0.012 0.000 1.060 140 D HN 1.195 nan 8.370 nan 0.000 0.427 141 G N -1.692 107.099 108.800 -0.014 0.000 2.232 141 G HA2 -0.268 3.694 3.960 0.002 0.000 0.226 141 G HA3 -0.268 3.694 3.960 0.002 0.000 0.226 141 G C 0.446 175.337 174.900 -0.015 0.000 0.996 141 G CA 0.340 45.431 45.100 -0.015 0.000 0.626 141 G HN 0.460 nan 8.290 nan 0.000 0.509 142 T N 1.692 116.237 114.554 -0.015 0.000 2.795 142 T HA 0.495 4.847 4.350 0.002 0.000 0.282 142 T C -0.726 173.967 174.700 -0.011 0.000 0.980 142 T CA -0.231 61.862 62.100 -0.012 0.000 1.012 142 T CB 1.818 70.678 68.868 -0.013 0.000 0.936 142 T HN 0.208 nan 8.240 nan 0.000 0.457 143 D N 3.468 123.864 120.400 -0.008 0.000 2.339 143 D HA 0.075 4.717 4.640 0.002 0.000 0.256 143 D C 0.792 177.087 176.300 -0.008 0.000 1.214 143 D CA -0.435 53.558 54.000 -0.011 0.000 0.877 143 D CB 0.763 41.556 40.800 -0.012 0.000 1.111 143 D HN 0.263 nan 8.370 nan 0.000 0.478 144 M N 2.675 122.267 119.600 -0.012 0.000 2.639 144 M HA 0.023 4.504 4.480 0.002 0.000 0.220 144 M C 1.056 177.370 176.300 0.023 0.000 1.155 144 M CA 0.130 55.428 55.300 -0.004 0.000 1.003 144 M CB -1.333 31.264 32.600 -0.006 0.000 1.725 144 M HN 0.472 nan 8.290 nan 0.000 0.489 145 E N 0.189 120.394 120.200 0.007 0.000 3.593 145 E HA -0.327 4.024 4.350 0.002 0.000 0.483 145 E C 0.350 176.959 176.600 0.014 0.000 1.674 145 E CA 2.555 58.946 56.400 -0.015 0.000 1.253 145 E CB -1.102 28.638 29.700 0.068 0.000 1.194 145 E HN 0.546 nan 8.360 nan 0.000 0.389 146 Y N 0.805 121.187 120.300 0.137 0.000 2.470 146 Y HA 0.399 4.951 4.550 0.002 0.000 0.284 146 Y C 0.660 176.722 175.900 0.271 0.000 1.188 146 Y CA 0.167 58.410 58.100 0.239 0.000 1.269 146 Y CB 0.386 38.869 38.460 0.038 0.000 1.094 146 Y HN 0.267 nan 8.280 nan 0.000 0.518 147 A N 1.095 124.077 122.820 0.269 0.000 2.476 147 A HA 0.484 4.805 4.320 0.002 0.000 0.275 147 A C 0.964 178.646 177.584 0.164 0.000 1.133 147 A CA 0.438 52.589 52.037 0.189 0.000 0.797 147 A CB -0.588 18.462 19.000 0.082 0.000 1.081 147 A HN 0.407 nan 8.150 nan 0.000 0.510 148 G N 0.299 109.222 108.800 0.205 0.000 2.491 148 G HA2 0.571 4.532 3.960 0.002 0.000 0.327 148 G HA3 0.571 4.532 3.960 0.002 0.000 0.327 148 G C -0.682 174.230 174.900 0.020 0.000 1.189 148 G CA -0.270 44.867 45.100 0.063 0.000 0.956 148 G HN 1.311 nan 8.290 nan 0.000 0.491 149 V N 0.277 120.163 119.914 -0.048 0.000 3.040 149 V HA 0.572 4.693 4.120 0.002 0.000 0.312 149 V C -0.267 175.802 176.094 -0.041 0.000 1.115 149 V CA -1.137 61.147 62.300 -0.026 0.000 0.998 149 V CB 1.915 33.720 31.823 -0.030 0.000 1.042 149 V HN 0.643 nan 8.190 nan 0.000 0.433 150 I N 5.566 126.122 120.570 -0.024 0.000 2.598 150 I HA 0.236 4.407 4.170 0.002 0.000 0.284 150 I C 1.466 177.562 176.117 -0.035 0.000 1.140 150 I CA 0.197 61.482 61.300 -0.025 0.000 1.420 150 I CB 0.556 38.550 38.000 -0.010 0.000 1.387 150 I HN 0.690 nan 8.210 nan 0.000 0.553 151 R N 6.208 126.676 120.500 -0.052 0.000 2.064 151 R HA 0.182 4.523 4.340 0.002 0.000 0.221 151 R C -0.109 176.180 176.300 -0.018 0.000 1.136 151 R CA 1.220 57.289 56.100 -0.052 0.000 0.980 151 R CB 0.343 30.584 30.300 -0.097 0.000 0.876 151 R HN 0.532 nan 8.270 nan 0.000 0.437 152 K N 0.664 121.058 120.400 -0.011 0.000 2.652 152 K HA 0.119 4.441 4.320 0.002 0.000 0.249 152 K C -1.222 175.406 176.600 0.046 0.000 0.986 152 K CA -0.244 56.060 56.287 0.028 0.000 0.867 152 K CB 2.313 34.850 32.500 0.061 0.000 1.201 152 K HN -0.014 nan 8.250 nan 0.000 0.450 153 T N 0.465 115.049 114.554 0.050 0.000 2.817 153 T HA 0.071 4.422 4.350 0.002 0.000 0.293 153 T C -0.163 174.591 174.700 0.090 0.000 0.964 153 T CA -0.478 61.665 62.100 0.072 0.000 1.085 153 T CB 0.661 69.558 68.868 0.048 0.000 0.921 153 T HN 0.445 nan 8.240 nan 0.000 0.502 154 D N 3.755 124.240 120.400 0.141 0.000 2.470 154 D HA 0.159 4.800 4.640 0.002 0.000 0.226 154 D C 1.148 177.508 176.300 0.101 0.000 1.196 154 D CA -0.008 54.080 54.000 0.145 0.000 0.979 154 D CB 0.455 41.388 40.800 0.221 0.000 1.059 154 D HN 0.641 nan 8.370 nan 0.000 0.515 155 T N 1.827 116.416 114.554 0.059 0.000 2.904 155 T HA -0.051 4.301 4.350 0.002 0.000 0.267 155 T C 1.740 176.457 174.700 0.028 0.000 1.059 155 T CA 1.234 63.347 62.100 0.022 0.000 1.137 155 T CB 0.177 69.056 68.868 0.019 0.000 0.879 155 T HN 0.510 nan 8.240 nan 0.000 0.467 156 A N 1.679 124.532 122.820 0.056 0.000 1.832 156 A HA 0.213 4.534 4.320 0.002 0.000 0.214 156 A C 2.679 180.329 177.584 0.109 0.000 1.200 156 A CA 1.752 53.832 52.037 0.072 0.000 0.610 156 A CB -1.369 17.667 19.000 0.059 0.000 0.842 156 A HN 0.467 nan 8.150 nan 0.000 0.444 157 A N -0.396 122.499 122.820 0.126 0.000 1.971 157 A HA -0.196 4.125 4.320 0.002 0.000 0.222 157 A C 2.199 179.852 177.584 0.115 0.000 1.182 157 A CA 1.912 54.069 52.037 0.200 0.000 0.649 157 A CB -0.727 18.476 19.000 0.338 0.000 0.818 157 A HN 0.508 nan 8.150 nan 0.000 0.458 158 L N -1.730 119.433 121.223 -0.100 0.000 2.044 158 L HA -0.124 4.218 4.340 0.002 0.000 0.205 158 L C 2.830 179.623 176.870 -0.129 0.000 1.075 158 L CA 1.272 55.914 54.840 -0.331 0.000 0.747 158 L CB -0.457 41.381 42.059 -0.370 0.000 0.903 158 L HN 0.330 nan 8.230 nan 0.000 0.435 159 R N -0.712 119.767 120.500 -0.035 0.000 2.127 159 R HA -0.219 4.122 4.340 0.002 0.000 0.238 159 R C 2.232 178.535 176.300 0.005 0.000 1.134 159 R CA 1.712 57.805 56.100 -0.011 0.000 0.975 159 R CB -0.415 29.897 30.300 0.020 0.000 0.865 159 R HN 0.251 nan 8.270 nan 0.000 0.447 160 F N 1.636 121.562 119.950 -0.040 0.000 2.163 160 F HA -0.123 4.405 4.527 0.002 0.000 0.297 160 F C 2.312 178.108 175.800 -0.006 0.000 1.094 160 F CA 1.206 59.201 58.000 -0.008 0.000 1.290 160 F CB 0.063 39.074 39.000 0.019 0.000 1.017 160 F HN -0.130 nan 8.300 nan 0.000 0.483 161 Q N 0.650 120.434 119.800 -0.026 0.000 2.079 161 Q HA -0.101 4.240 4.340 0.002 0.000 0.200 161 Q C 2.463 178.382 176.000 -0.135 0.000 0.974 161 Q CA 1.647 57.405 55.803 -0.074 0.000 0.840 161 Q CB -0.721 28.029 28.738 0.020 0.000 0.898 161 Q HN 0.480 nan 8.270 nan 0.000 0.430 162 L N 0.810 121.962 121.223 -0.119 0.000 2.093 162 L HA -0.186 4.155 4.340 0.002 0.000 0.208 162 L C 1.859 178.659 176.870 -0.118 0.000 1.085 162 L CA 0.948 55.729 54.840 -0.099 0.000 0.755 162 L CB -0.429 41.578 42.059 -0.087 0.000 0.904 162 L HN 0.081 nan 8.230 nan 0.000 0.435 163 D N 0.524 120.827 120.400 -0.161 0.000 2.182 163 D HA -0.155 4.486 4.640 0.002 0.000 0.201 163 D C 2.119 178.300 176.300 -0.199 0.000 0.986 163 D CA 1.444 55.341 54.000 -0.171 0.000 0.847 163 D CB 0.010 40.686 40.800 -0.205 0.000 0.942 163 D HN 0.308 nan 8.370 nan 0.000 0.467 164 A N -0.496 122.161 122.820 -0.271 0.000 2.235 164 A HA 0.341 4.662 4.320 0.002 0.000 0.208 164 A C 1.807 179.320 177.584 -0.118 0.000 1.172 164 A CA 1.249 53.149 52.037 -0.228 0.000 0.786 164 A CB -0.313 18.526 19.000 -0.268 0.000 0.804 164 A HN 0.275 nan 8.150 nan 0.000 0.479 165 G N -0.779 107.965 108.800 -0.094 0.000 2.143 165 G HA2 -0.267 3.694 3.960 0.002 0.000 0.249 165 G HA3 -0.267 3.694 3.960 0.002 0.000 0.249 165 G C -0.097 174.788 174.900 -0.025 0.000 0.981 165 G CA 0.158 45.229 45.100 -0.049 0.000 0.665 165 G HN 0.669 nan 8.290 nan 0.000 0.528 166 N N -0.180 118.504 118.700 -0.027 0.000 2.529 166 N HA 0.541 5.282 4.740 0.002 0.000 0.278 166 N C 0.327 175.857 175.510 0.034 0.000 1.146 166 N CA -0.523 52.535 53.050 0.014 0.000 0.980 166 N CB 1.089 39.594 38.487 0.030 0.000 1.124 166 N HN 0.264 nan 8.380 nan 0.000 0.458 167 I N 1.985 122.600 120.570 0.074 0.000 2.471 167 I HA 0.057 4.228 4.170 0.002 0.000 0.286 167 I C -0.156 176.045 176.117 0.139 0.000 1.079 167 I CA -0.527 60.835 61.300 0.105 0.000 1.398 167 I CB 0.701 38.798 38.000 0.161 0.000 1.403 167 I HN 0.171 nan 8.210 nan 0.000 0.530 168 V N 6.807 126.782 119.914 0.102 0.000 2.432 168 V HA 0.157 4.278 4.120 0.002 0.000 0.275 168 V C -0.360 175.852 176.094 0.196 0.000 1.043 168 V CA -0.459 61.918 62.300 0.130 0.000 0.925 168 V CB 1.175 32.987 31.823 -0.019 0.000 0.985 168 V HN 0.669 nan 8.190 nan 0.000 0.466 169 W N 7.617 128.960 121.300 0.072 0.000 2.417 169 W HA 0.644 5.306 4.660 0.002 0.000 0.315 169 W C -1.319 175.247 176.519 0.078 0.000 1.045 169 W CA -0.999 56.366 57.345 0.033 0.000 1.221 169 W CB 1.718 31.194 29.460 0.026 0.000 1.309 169 W HN 0.467 nan 8.180 nan 0.000 0.453 170 M N 9.161 128.538 119.600 -0.371 0.000 2.253 170 M HA 0.288 4.769 4.480 0.002 0.000 0.314 170 M C -2.150 173.851 176.300 -0.499 0.000 1.019 170 M CA -1.845 53.310 55.300 -0.243 0.000 0.932 170 M CB 2.332 34.845 32.600 -0.146 0.000 1.606 170 M HN 0.106 nan 8.290 nan 0.000 0.430 171 P HA 0.279 nan 4.420 nan 0.000 0.276 171 P C -2.674 174.413 177.300 -0.355 0.000 1.252 171 P CA -1.511 61.386 63.100 -0.338 0.000 0.802 171 P CB -0.190 31.508 31.700 -0.003 0.000 1.035 172 P HA 0.297 nan 4.420 nan 0.000 0.225 172 P C -0.905 176.336 177.300 -0.097 0.000 1.813 172 P CA 0.274 63.240 63.100 -0.223 0.000 1.013 172 P CB -0.373 31.203 31.700 -0.206 0.000 1.961 173 L N 0.699 121.858 121.223 -0.107 0.000 2.543 173 L HA 0.661 5.003 4.340 0.002 0.000 0.265 173 L C 0.316 177.074 176.870 -0.187 0.000 0.945 173 L CA -0.694 54.071 54.840 -0.124 0.000 0.869 173 L CB 2.517 44.487 42.059 -0.150 0.000 1.294 173 L HN 0.095 nan 8.230 nan 0.000 0.405 174 G N 0.191 108.894 108.800 -0.162 0.000 2.473 174 G HA2 0.670 4.631 3.960 0.002 0.000 0.321 174 G HA3 0.670 4.631 3.960 0.002 0.000 0.321 174 G C -1.232 173.521 174.900 -0.245 0.000 1.200 174 G CA -0.362 44.644 45.100 -0.157 0.000 0.963 174 G HN 0.473 nan 8.290 nan 0.000 0.483 175 H N -0.267 118.839 119.070 0.060 0.000 2.499 175 H HA 0.587 5.144 4.556 0.002 0.000 0.340 175 H C 0.429 175.782 175.328 0.042 0.000 1.148 175 H CA -0.367 55.720 56.048 0.064 0.000 1.215 175 H CB 1.993 31.770 29.762 0.024 0.000 1.529 175 H HN 0.620 nan 8.280 nan 0.000 0.510 176 S N 0.992 116.853 115.700 0.269 0.000 2.722 176 S HA 0.257 4.728 4.470 0.002 0.000 0.292 176 S C 0.481 175.132 174.600 0.085 0.000 1.135 176 S CA -0.746 57.523 58.200 0.115 0.000 1.003 176 S CB 0.727 64.147 63.200 0.367 0.000 1.067 176 S HN 0.638 nan 8.310 nan 0.000 0.546 177 Y N -0.283 120.095 120.300 0.131 0.000 2.529 177 Y HA 0.235 4.786 4.550 0.002 0.000 0.290 177 Y C 2.191 178.136 175.900 0.075 0.000 1.177 177 Y CA -0.217 57.932 58.100 0.083 0.000 1.305 177 Y CB -0.058 38.437 38.460 0.058 0.000 1.047 177 Y HN 0.877 nan 8.280 nan 0.000 0.522 178 G N -0.565 108.373 108.800 0.230 0.000 3.042 178 G HA2 0.282 4.243 3.960 0.002 0.000 0.212 178 G HA3 0.282 4.243 3.960 0.002 0.000 0.212 178 G C 1.204 176.180 174.900 0.128 0.000 1.166 178 G CA 0.249 45.446 45.100 0.162 0.000 0.767 178 G HN 0.418 nan 8.290 nan 0.000 0.546 179 G N 0.027 108.905 108.800 0.130 0.000 2.204 179 G HA2 -0.214 3.747 3.960 0.002 0.000 0.244 179 G HA3 -0.214 3.747 3.960 0.002 0.000 0.244 179 G C 0.157 175.091 174.900 0.057 0.000 1.062 179 G CA 0.090 45.228 45.100 0.063 0.000 0.798 179 G HN 0.408 nan 8.290 nan 0.000 0.496 180 K N -0.262 120.204 120.400 0.110 0.000 2.295 180 K HA 0.800 5.121 4.320 0.002 0.000 0.239 180 K C -0.039 176.548 176.600 -0.022 0.000 0.991 180 K CA -0.408 55.885 56.287 0.009 0.000 0.845 180 K CB 1.662 34.155 32.500 -0.012 0.000 1.197 180 K HN 0.128 nan 8.250 nan 0.000 0.441 181 T N 1.147 115.539 114.554 -0.270 0.000 2.863 181 T HA 0.653 5.004 4.350 0.002 0.000 0.285 181 T C -0.852 173.460 174.700 -0.648 0.000 1.009 181 T CA -0.503 61.467 62.100 -0.217 0.000 0.989 181 T CB 0.453 69.300 68.868 -0.035 0.000 1.004 181 T HN 0.229 nan 8.240 nan 0.000 0.455 182 F N 1.621 121.598 119.950 0.045 0.000 2.556 182 F HA 0.450 4.978 4.527 0.002 0.000 0.314 182 F C 0.397 176.212 175.800 0.024 0.000 1.106 182 F CA -1.147 56.902 58.000 0.081 0.000 0.911 182 F CB 1.579 40.612 39.000 0.055 0.000 1.190 182 F HN 0.373 nan 8.300 nan 0.000 0.448 183 N N 2.411 121.232 118.700 0.202 0.000 2.513 183 N HA 0.431 5.172 4.740 0.002 0.000 0.268 183 N C -1.240 174.363 175.510 0.155 0.000 1.180 183 N CA 0.140 53.277 53.050 0.146 0.000 0.948 183 N CB 0.526 39.113 38.487 0.167 0.000 1.083 183 N HN 0.511 nan 8.380 nan 0.000 0.455 184 L N 1.286 122.562 121.223 0.088 0.000 2.334 184 L HA 0.351 4.692 4.340 0.002 0.000 0.273 184 L C -0.157 176.729 176.870 0.027 0.000 1.013 184 L CA -1.159 53.714 54.840 0.056 0.000 0.816 184 L CB 1.531 43.587 42.059 -0.005 0.000 1.278 184 L HN 0.525 nan 8.230 nan 0.000 0.431 185 D N 2.509 122.932 120.400 0.039 0.000 2.338 185 D HA 0.015 4.656 4.640 0.002 0.000 0.255 185 D C 1.048 177.269 176.300 -0.131 0.000 1.237 185 D CA -0.193 53.771 54.000 -0.060 0.000 0.883 185 D CB 0.909 41.756 40.800 0.078 0.000 1.087 185 D HN 0.459 nan 8.370 nan 0.000 0.485 186 M N 4.358 123.812 119.600 -0.243 0.000 2.108 186 M HA -0.191 4.290 4.480 0.002 0.000 0.257 186 M C 0.781 177.058 176.300 -0.038 0.000 1.071 186 M CA 1.759 56.969 55.300 -0.150 0.000 1.093 186 M CB -0.319 32.186 32.600 -0.158 0.000 1.345 186 M HN 0.407 nan 8.290 nan 0.000 0.403 187 V N 1.578 121.457 119.914 -0.059 0.000 2.283 187 V HA -0.298 3.824 4.120 0.002 0.000 0.243 187 V C 2.561 178.698 176.094 0.072 0.000 1.039 187 V CA 2.212 64.494 62.300 -0.029 0.000 1.016 187 V CB -1.034 30.665 31.823 -0.207 0.000 0.650 187 V HN 0.678 nan 8.190 nan 0.000 0.449 188 Q N 0.755 120.569 119.800 0.023 0.000 2.224 188 Q HA -0.086 4.255 4.340 0.002 0.000 0.203 188 Q C 2.071 178.096 176.000 0.043 0.000 0.970 188 Q CA 1.697 57.528 55.803 0.048 0.000 0.865 188 Q CB -0.457 28.300 28.738 0.032 0.000 0.922 188 Q HN 0.512 nan 8.270 nan 0.000 0.445 189 A N 1.531 124.362 122.820 0.018 0.000 1.930 189 A HA 0.054 4.375 4.320 0.002 0.000 0.217 189 A C 2.382 179.962 177.584 -0.007 0.000 1.175 189 A CA 1.442 53.475 52.037 -0.006 0.000 0.627 189 A CB -0.757 18.219 19.000 -0.040 0.000 0.815 189 A HN 0.552 nan 8.150 nan 0.000 0.443 190 A N -0.326 122.506 122.820 0.019 0.000 1.968 190 A HA 0.284 4.605 4.320 0.002 0.000 0.217 190 A C 2.411 179.974 177.584 -0.036 0.000 1.169 190 A CA 1.662 53.682 52.037 -0.029 0.000 0.638 190 A CB -0.750 18.237 19.000 -0.022 0.000 0.812 190 A HN 0.915 nan 8.150 nan 0.000 0.446 191 A N -0.427 122.423 122.820 0.050 0.000 1.898 191 A HA -0.058 4.263 4.320 0.002 0.000 0.216 191 A C 2.495 180.084 177.584 0.009 0.000 1.181 191 A CA 2.083 54.146 52.037 0.044 0.000 0.620 191 A CB -0.862 18.211 19.000 0.122 0.000 0.819 191 A HN 0.658 nan 8.150 nan 0.000 0.442 192 S N -0.315 115.391 115.700 0.011 0.000 2.345 192 S HA -0.126 4.345 4.470 0.002 0.000 0.220 192 S C 1.901 176.494 174.600 -0.012 0.000 1.031 192 S CA 1.645 59.846 58.200 0.000 0.000 0.996 192 S CB -0.697 62.505 63.200 0.003 0.000 0.882 192 S HN 0.310 nan 8.310 nan 0.000 0.445 193 V N 2.567 122.468 119.914 -0.023 0.000 2.380 193 V HA -0.198 3.923 4.120 0.002 0.000 0.251 193 V C 2.987 179.053 176.094 -0.047 0.000 1.063 193 V CA 1.935 64.213 62.300 -0.037 0.000 1.055 193 V CB -1.578 30.213 31.823 -0.053 0.000 0.657 193 V HN 0.671 nan 8.190 nan 0.000 0.455 194 A N -0.458 122.330 122.820 -0.054 0.000 1.897 194 A HA -0.107 4.215 4.320 0.002 0.000 0.215 194 A C 2.394 179.959 177.584 -0.031 0.000 1.181 194 A CA 1.719 53.721 52.037 -0.058 0.000 0.620 194 A CB -0.616 18.334 19.000 -0.083 0.000 0.821 194 A HN 0.315 nan 8.150 nan 0.000 0.443 195 V N 0.463 120.364 119.914 -0.021 0.000 2.332 195 V HA -0.266 3.855 4.120 0.002 0.000 0.248 195 V C 2.825 178.915 176.094 -0.007 0.000 1.055 195 V CA 2.453 64.747 62.300 -0.009 0.000 1.038 195 V CB -0.852 30.968 31.823 -0.005 0.000 0.651 195 V HN 0.595 nan 8.190 nan 0.000 0.450 196 S N -0.010 115.685 115.700 -0.010 0.000 2.370 196 S HA -0.116 4.355 4.470 0.002 0.000 0.226 196 S C 1.771 176.366 174.600 -0.009 0.000 1.033 196 S CA 1.425 59.621 58.200 -0.006 0.000 1.011 196 S CB -0.352 62.845 63.200 -0.004 0.000 0.852 196 S HN 0.490 nan 8.310 nan 0.000 0.457 197 L N 1.305 122.516 121.223 -0.021 0.000 2.599 197 L HA 0.083 4.424 4.340 0.002 0.000 0.230 197 L C 0.374 177.236 176.870 -0.013 0.000 1.141 197 L CA 0.182 55.007 54.840 -0.026 0.000 0.877 197 L CB -0.375 41.655 42.059 -0.048 0.000 1.009 197 L HN 0.230 nan 8.230 nan 0.000 0.447 198 Q N -0.478 119.323 119.800 0.002 0.000 2.435 198 Q HA -0.214 4.128 4.340 0.002 0.000 0.286 198 Q C 0.533 176.554 176.000 0.035 0.000 1.229 198 Q CA 0.862 56.686 55.803 0.035 0.000 0.884 198 Q CB -1.745 27.021 28.738 0.048 0.000 1.245 198 Q HN 0.500 nan 8.270 nan 0.000 0.488 199 A N 0.304 123.121 122.820 -0.006 0.000 2.561 199 A HA 0.068 4.389 4.320 0.002 0.000 0.234 199 A C 1.213 178.770 177.584 -0.044 0.000 1.055 199 A CA 0.593 52.603 52.037 -0.045 0.000 0.756 199 A CB 0.351 19.314 19.000 -0.062 0.000 0.986 199 A HN 0.301 nan 8.150 nan 0.000 0.505 200 E N 0.266 120.375 120.200 -0.152 0.000 2.274 200 E HA 0.017 4.369 4.350 0.002 0.000 0.194 200 E C 0.507 177.041 176.600 -0.109 0.000 0.996 200 E CA 1.317 57.550 56.400 -0.278 0.000 0.840 200 E CB 0.118 29.615 29.700 -0.338 0.000 0.772 200 E HN 0.562 nan 8.360 nan 0.000 0.491 201 K N 0.146 120.491 120.400 -0.092 0.000 2.550 201 K HA 0.308 4.629 4.320 0.002 0.000 0.252 201 K C -1.987 174.542 176.600 -0.118 0.000 0.943 201 K CA -0.820 55.413 56.287 -0.090 0.000 0.806 201 K CB 1.230 33.666 32.500 -0.108 0.000 1.289 201 K HN -0.066 nan 8.250 nan 0.000 0.435 202 L N 4.709 125.846 121.223 -0.145 0.000 2.305 202 L HA 0.534 4.875 4.340 0.002 0.000 0.284 202 L C -1.625 175.061 176.870 -0.306 0.000 1.013 202 L CA -0.474 54.217 54.840 -0.249 0.000 0.819 202 L CB 1.728 43.615 42.059 -0.287 0.000 1.227 202 L HN 0.359 nan 8.230 nan 0.000 0.417 203 V N 5.943 125.660 119.914 -0.329 0.000 2.444 203 V HA 0.400 4.522 4.120 0.002 0.000 0.294 203 V C -1.064 174.878 176.094 -0.254 0.000 1.022 203 V CA -0.542 61.617 62.300 -0.235 0.000 0.850 203 V CB 1.395 33.138 31.823 -0.133 0.000 0.992 203 V HN 0.534 nan 8.190 nan 0.000 0.426 204 Y N 4.952 125.231 120.300 -0.035 0.000 2.335 204 Y HA 0.573 5.124 4.550 0.002 0.000 0.339 204 Y C 0.105 175.992 175.900 -0.022 0.000 0.987 204 Y CA -0.749 57.333 58.100 -0.030 0.000 1.140 204 Y CB 1.390 39.836 38.460 -0.024 0.000 1.173 204 Y HN 0.438 nan 8.280 nan 0.000 0.486 205 L N 5.077 126.382 121.223 0.138 0.000 2.262 205 L HA 0.463 4.805 4.340 0.002 0.000 0.288 205 L C 0.475 177.390 176.870 0.075 0.000 1.035 205 L CA -0.423 54.466 54.840 0.081 0.000 0.820 205 L CB 0.803 42.896 42.059 0.056 0.000 1.204 205 L HN 0.734 nan 8.230 nan 0.000 0.424 206 T N -0.427 114.160 114.554 0.056 0.000 2.797 206 T HA 0.502 4.853 4.350 0.002 0.000 0.267 206 T C 0.499 175.208 174.700 0.014 0.000 0.986 206 T CA -0.666 61.453 62.100 0.032 0.000 0.999 206 T CB 1.171 70.052 68.868 0.021 0.000 1.508 206 T HN 0.284 nan 8.240 nan 0.000 0.595 207 L N 1.027 122.248 121.223 -0.004 0.000 2.693 207 L HA 0.361 4.702 4.340 0.002 0.000 0.235 207 L C 1.177 178.045 176.870 -0.005 0.000 1.127 207 L CA -0.044 54.789 54.840 -0.012 0.000 0.914 207 L CB 0.358 42.392 42.059 -0.041 0.000 1.193 207 L HN 0.842 nan 8.230 nan 0.000 0.502 208 S N -2.620 113.080 115.700 0.000 0.000 2.745 208 S HA 0.362 4.834 4.470 0.002 0.000 0.292 208 S C -0.235 174.369 174.600 0.006 0.000 1.133 208 S CA -0.870 57.332 58.200 0.003 0.000 0.998 208 S CB 1.203 64.404 63.200 0.002 0.000 1.087 208 S HN 0.031 nan 8.310 nan 0.000 0.551 209 D N 1.613 122.016 120.400 0.005 0.000 2.483 209 D HA 0.427 5.068 4.640 0.002 0.000 0.220 209 D C 1.225 177.528 176.300 0.004 0.000 1.173 209 D CA 0.888 54.891 54.000 0.005 0.000 0.964 209 D CB -0.099 40.703 40.800 0.002 0.000 1.046 209 D HN 0.940 nan 8.370 nan 0.000 0.517 210 G N 2.142 110.947 108.800 0.008 0.000 2.575 210 G HA2 -0.288 3.674 3.960 0.002 0.000 0.267 210 G HA3 -0.288 3.674 3.960 0.002 0.000 0.267 210 G C -0.124 174.780 174.900 0.007 0.000 1.264 210 G CA -0.469 44.636 45.100 0.009 0.000 0.935 210 G HN 0.512 nan 8.290 nan 0.000 0.568 211 I N 0.856 121.430 120.570 0.007 0.000 2.436 211 I HA 0.397 4.568 4.170 0.002 0.000 0.289 211 I C 0.521 176.642 176.117 0.006 0.000 1.010 211 I CA -0.555 60.749 61.300 0.007 0.000 1.098 211 I CB 2.030 40.035 38.000 0.009 0.000 1.266 211 I HN 0.528 nan 8.210 nan 0.000 0.434 212 S N 5.562 121.266 115.700 0.006 0.000 2.614 212 S HA 0.447 4.918 4.470 0.002 0.000 0.265 212 S C 0.169 174.774 174.600 0.008 0.000 1.303 212 S CA -0.613 57.591 58.200 0.006 0.000 1.000 212 S CB 0.831 64.034 63.200 0.006 0.000 0.935 212 S HN 0.489 nan 8.310 nan 0.000 0.551 213 R N 0.779 121.282 120.500 0.004 0.000 2.608 213 R HA 0.325 4.666 4.340 0.002 0.000 0.255 213 R C -1.671 174.629 176.300 0.000 0.000 1.086 213 R CA -1.931 54.171 56.100 0.003 0.000 1.125 213 R CB -0.546 29.753 30.300 -0.001 0.000 1.193 213 R HN 0.329 nan 8.270 nan 0.000 0.553 214 P HA -0.252 nan 4.420 nan 0.000 0.212 214 P C -0.016 177.276 177.300 -0.014 0.000 1.128 214 P CA 1.607 64.695 63.100 -0.020 0.000 0.961 214 P CB 0.044 31.716 31.700 -0.045 0.000 0.782 215 D N -1.869 118.522 120.400 -0.015 0.000 2.638 215 D HA 0.361 5.003 4.640 0.002 0.000 0.245 215 D C 1.247 177.543 176.300 -0.006 0.000 1.176 215 D CA 0.571 54.565 54.000 -0.011 0.000 0.996 215 D CB -0.762 40.030 40.800 -0.013 0.000 1.012 215 D HN 0.298 nan 8.370 nan 0.000 0.515 216 G N 2.013 110.811 108.800 -0.003 0.000 2.284 216 G HA2 -0.288 3.673 3.960 0.002 0.000 0.247 216 G HA3 -0.288 3.673 3.960 0.002 0.000 0.247 216 G C 0.769 175.669 174.900 -0.001 0.000 1.012 216 G CA 0.488 45.587 45.100 -0.001 0.000 0.618 216 G HN 0.627 nan 8.290 nan 0.000 0.521 217 T N 0.783 115.335 114.554 -0.002 0.000 2.814 217 T HA 0.504 4.855 4.350 0.002 0.000 0.297 217 T C 0.641 175.340 174.700 -0.002 0.000 0.956 217 T CA 0.091 62.190 62.100 -0.003 0.000 1.123 217 T CB 1.034 69.900 68.868 -0.004 0.000 0.902 217 T HN 1.164 nan 8.240 nan 0.000 0.528 218 L N 5.257 126.479 121.223 -0.002 0.000 2.477 218 L HA 0.516 4.857 4.340 0.002 0.000 0.272 218 L C 0.624 177.493 176.870 -0.003 0.000 1.157 218 L CA -0.481 54.358 54.840 -0.002 0.000 0.889 218 L CB -0.088 41.969 42.059 -0.003 0.000 1.158 218 L HN 0.880 nan 8.230 nan 0.000 0.473 219 A N 4.332 127.152 122.820 -0.001 0.000 2.475 219 A HA 0.111 4.432 4.320 0.002 0.000 0.293 219 A C 1.016 178.597 177.584 -0.005 0.000 1.252 219 A CA -0.253 51.783 52.037 -0.002 0.000 0.920 219 A CB 0.181 19.183 19.000 0.002 0.000 1.125 219 A HN 0.987 nan 8.150 nan 0.000 0.528 220 E N 1.818 122.013 120.200 -0.010 0.000 2.033 220 E HA -0.116 4.235 4.350 0.002 0.000 0.199 220 E C 0.727 177.316 176.600 -0.018 0.000 1.011 220 E CA 2.080 58.470 56.400 -0.016 0.000 0.815 220 E CB 0.111 29.799 29.700 -0.019 0.000 0.755 220 E HN 0.607 nan 8.360 nan 0.000 0.451 221 T N -0.571 113.975 114.554 -0.013 0.000 2.937 221 T HA 0.580 4.931 4.350 0.002 0.000 0.297 221 T C -1.520 173.177 174.700 -0.004 0.000 0.991 221 T CA -0.714 61.379 62.100 -0.012 0.000 0.990 221 T CB 0.246 69.105 68.868 -0.014 0.000 0.991 221 T HN 0.051 nan 8.240 nan 0.000 0.440 222 L N 3.626 124.849 121.223 -0.000 0.000 2.422 222 L HA 0.623 4.964 4.340 0.002 0.000 0.264 222 L C 0.511 177.385 176.870 0.008 0.000 0.984 222 L CA -1.146 53.697 54.840 0.006 0.000 0.819 222 L CB 2.537 44.601 42.059 0.009 0.000 1.330 222 L HN 0.741 nan 8.230 nan 0.000 0.410 223 S N 0.844 116.550 115.700 0.012 0.000 2.614 223 S HA 0.437 4.909 4.470 0.002 0.000 0.265 223 S C 1.129 175.737 174.600 0.014 0.000 1.303 223 S CA -0.016 58.191 58.200 0.012 0.000 1.000 223 S CB 1.649 64.859 63.200 0.018 0.000 0.935 223 S HN 0.736 nan 8.310 nan 0.000 0.551 224 A N 0.634 123.461 122.820 0.012 0.000 1.908 224 A HA -0.150 4.172 4.320 0.002 0.000 0.218 224 A C 2.311 179.906 177.584 0.019 0.000 1.181 224 A CA 1.825 53.870 52.037 0.014 0.000 0.627 224 A CB -1.248 17.756 19.000 0.008 0.000 0.818 224 A HN 0.948 nan 8.150 nan 0.000 0.445 225 Q N -0.435 119.379 119.800 0.022 0.000 2.014 225 Q HA -0.264 4.077 4.340 0.002 0.000 0.207 225 Q C 2.034 178.050 176.000 0.026 0.000 0.993 225 Q CA 2.180 57.999 55.803 0.027 0.000 0.850 225 Q CB -0.189 28.569 28.738 0.032 0.000 0.916 225 Q HN 0.807 nan 8.270 nan 0.000 0.417 226 E N -0.219 119.995 120.200 0.024 0.000 2.077 226 E HA -0.207 4.145 4.350 0.002 0.000 0.193 226 E C 1.893 178.507 176.600 0.023 0.000 0.989 226 E CA 0.888 57.302 56.400 0.023 0.000 0.800 226 E CB -0.177 29.535 29.700 0.019 0.000 0.746 226 E HN 0.442 nan 8.360 nan 0.000 0.452 227 A N 1.260 124.093 122.820 0.021 0.000 1.933 227 A HA -0.264 4.057 4.320 0.002 0.000 0.218 227 A C 2.169 179.767 177.584 0.024 0.000 1.175 227 A CA 1.647 53.697 52.037 0.021 0.000 0.628 227 A CB -0.438 18.575 19.000 0.021 0.000 0.814 227 A HN 0.108 nan 8.150 nan 0.000 0.444 228 Q N 0.714 120.528 119.800 0.024 0.000 2.124 228 Q HA -0.134 4.208 4.340 0.002 0.000 0.202 228 Q C 2.148 178.166 176.000 0.031 0.000 0.977 228 Q CA 2.343 58.160 55.803 0.025 0.000 0.850 228 Q CB -0.445 28.308 28.738 0.025 0.000 0.901 228 Q HN 0.728 nan 8.270 nan 0.000 0.429 229 S N -1.554 114.167 115.700 0.036 0.000 2.524 229 S HA 0.093 4.565 4.470 0.002 0.000 0.216 229 S C 1.719 176.356 174.600 0.062 0.000 0.987 229 S CA -0.062 58.166 58.200 0.048 0.000 0.909 229 S CB -0.124 63.102 63.200 0.043 0.000 0.781 229 S HN 0.419 nan 8.310 nan 0.000 0.521 230 L N 0.907 122.159 121.223 0.049 0.000 2.201 230 L HA 0.081 4.422 4.340 0.002 0.000 0.212 230 L C 3.034 179.945 176.870 0.067 0.000 1.105 230 L CA 1.193 56.066 54.840 0.055 0.000 0.775 230 L CB -0.741 41.339 42.059 0.035 0.000 0.913 230 L HN 0.523 nan 8.230 nan 0.000 0.440 231 A N 0.286 123.133 122.820 0.045 0.000 2.014 231 A HA -0.152 4.169 4.320 0.002 0.000 0.218 231 A C 2.010 179.600 177.584 0.011 0.000 1.163 231 A CA 0.885 52.937 52.037 0.025 0.000 0.652 231 A CB -0.266 18.742 19.000 0.012 0.000 0.808 231 A HN 0.486 nan 8.150 nan 0.000 0.449 232 E N -0.631 119.584 120.200 0.025 0.000 2.171 232 E HA -0.237 4.114 4.350 0.002 0.000 0.197 232 E C 0.619 177.085 176.600 -0.224 0.000 0.997 232 E CA 1.608 57.975 56.400 -0.054 0.000 0.810 232 E CB -0.300 29.413 29.700 0.023 0.000 0.738 232 E HN 0.853 nan 8.360 nan 0.000 0.467 233 H N -0.948 118.122 119.070 0.000 0.000 2.512 233 H HA 0.484 5.043 4.556 0.004 0.000 0.276 233 H C -0.512 174.814 175.328 -0.003 0.000 1.126 233 H CA 0.050 56.098 56.048 -0.001 0.000 1.060 233 H CB 0.936 30.698 29.762 0.000 0.000 1.646 233 H HN 0.136 nan 8.280 nan 0.000 0.571 234 A N 0.507 123.358 122.820 0.052 0.000 2.322 234 A HA 0.832 5.153 4.320 0.002 0.000 0.327 234 A C 0.024 177.613 177.584 0.008 0.000 1.134 234 A CA -0.397 51.662 52.037 0.036 0.000 0.831 234 A CB 0.659 19.677 19.000 0.030 0.000 1.288 234 A HN 0.354 nan 8.150 nan 0.000 0.472 235 A N 0.349 123.173 122.820 0.006 0.000 2.386 235 A HA 0.465 4.786 4.320 0.002 0.000 0.248 235 A C 1.559 179.134 177.584 -0.014 0.000 1.082 235 A CA 0.372 52.406 52.037 -0.005 0.000 0.789 235 A CB -0.144 18.854 19.000 -0.004 0.000 1.025 235 A HN 1.958 nan 8.150 nan 0.000 0.490 236 S N 0.523 116.210 115.700 -0.022 0.000 2.368 236 S HA -0.220 4.252 4.470 0.002 0.000 0.225 236 S C 1.567 176.152 174.600 -0.025 0.000 1.030 236 S CA 1.693 59.878 58.200 -0.025 0.000 0.999 236 S CB -0.534 62.647 63.200 -0.032 0.000 0.844 236 S HN 0.825 nan 8.310 nan 0.000 0.459 237 E N 0.897 121.081 120.200 -0.026 0.000 2.038 237 E HA -0.180 4.171 4.350 0.002 0.000 0.195 237 E C 2.340 178.920 176.600 -0.033 0.000 1.000 237 E CA 1.823 58.208 56.400 -0.024 0.000 0.803 237 E CB -0.400 29.294 29.700 -0.011 0.000 0.750 237 E HN 0.803 nan 8.360 nan 0.000 0.448 238 T N -0.531 114.007 114.554 -0.026 0.000 2.915 238 T HA -0.168 4.183 4.350 0.002 0.000 0.269 238 T C 1.868 176.551 174.700 -0.028 0.000 1.071 238 T CA 1.276 63.358 62.100 -0.030 0.000 1.132 238 T CB -0.182 68.678 68.868 -0.014 0.000 0.878 238 T HN -0.013 nan 8.240 nan 0.000 0.479 239 R N 1.099 121.586 120.500 -0.021 0.000 2.117 239 R HA 0.064 4.405 4.340 0.002 0.000 0.243 239 R C 2.538 178.823 176.300 -0.026 0.000 1.143 239 R CA 1.727 57.816 56.100 -0.019 0.000 0.968 239 R CB -0.713 29.576 30.300 -0.017 0.000 0.863 239 R HN 0.478 nan 8.270 nan 0.000 0.444 240 R N -0.683 119.795 120.500 -0.036 0.000 2.161 240 R HA 0.127 4.468 4.340 0.002 0.000 0.213 240 R C 2.203 178.449 176.300 -0.090 0.000 1.055 240 R CA 0.792 56.865 56.100 -0.044 0.000 0.996 240 R CB -0.123 30.160 30.300 -0.030 0.000 0.901 240 R HN 0.230 nan 8.270 nan 0.000 0.456 241 L N 0.316 121.463 121.223 -0.127 0.000 1.989 241 L HA -0.229 4.113 4.340 0.002 0.000 0.211 241 L C 2.177 178.993 176.870 -0.090 0.000 1.071 241 L CA 1.544 56.259 54.840 -0.207 0.000 0.749 241 L CB -0.289 41.656 42.059 -0.189 0.000 0.890 241 L HN 0.243 nan 8.230 nan 0.000 0.431 242 I N -1.163 119.384 120.570 -0.037 0.000 2.315 242 I HA -0.288 3.883 4.170 0.002 0.000 0.248 242 I C 2.805 178.929 176.117 0.011 0.000 1.117 242 I CA 1.347 62.648 61.300 0.002 0.000 1.404 242 I CB -0.224 37.778 38.000 0.003 0.000 1.071 242 I HN 0.262 nan 8.210 nan 0.000 0.419 243 S N -0.101 115.599 115.700 -0.001 0.000 2.368 243 S HA -0.150 4.322 4.470 0.002 0.000 0.224 243 S C 2.174 176.785 174.600 0.019 0.000 1.029 243 S CA 1.857 60.062 58.200 0.008 0.000 0.988 243 S CB -0.151 63.050 63.200 0.001 0.000 0.838 243 S HN 0.353 nan 8.310 nan 0.000 0.462 244 S N 0.978 116.686 115.700 0.014 0.000 2.428 244 S HA 0.214 4.686 4.470 0.002 0.000 0.230 244 S C 2.092 176.763 174.600 0.119 0.000 1.014 244 S CA 0.842 59.076 58.200 0.057 0.000 0.957 244 S CB -0.434 62.792 63.200 0.044 0.000 0.784 244 S HN 0.716 nan 8.310 nan 0.000 0.499 245 A N 0.684 123.578 122.820 0.123 0.000 1.970 245 A HA 0.067 4.388 4.320 0.002 0.000 0.216 245 A C 2.199 179.826 177.584 0.071 0.000 1.170 245 A CA 0.823 52.949 52.037 0.149 0.000 0.645 245 A CB -0.521 18.573 19.000 0.156 0.000 0.816 245 A HN 0.337 nan 8.150 nan 0.000 0.447 246 V N -0.189 119.755 119.914 0.049 0.000 2.358 246 V HA -0.207 3.914 4.120 0.002 0.000 0.246 246 V C 3.025 179.131 176.094 0.021 0.000 1.047 246 V CA 1.857 64.174 62.300 0.028 0.000 1.035 246 V CB -0.978 30.858 31.823 0.022 0.000 0.658 246 V HN 0.587 nan 8.190 nan 0.000 0.452 247 A N -0.118 122.719 122.820 0.028 0.000 1.898 247 A HA -0.050 4.272 4.320 0.002 0.000 0.216 247 A C 2.427 180.021 177.584 0.016 0.000 1.181 247 A CA 1.847 53.897 52.037 0.021 0.000 0.620 247 A CB -0.732 18.283 19.000 0.025 0.000 0.819 247 A HN 0.542 nan 8.150 nan 0.000 0.442 248 A N 0.027 122.865 122.820 0.029 0.000 1.883 248 A HA -0.114 4.207 4.320 0.002 0.000 0.217 248 A C 2.172 179.753 177.584 -0.006 0.000 1.186 248 A CA 1.641 53.687 52.037 0.014 0.000 0.624 248 A CB -0.728 18.284 19.000 0.021 0.000 0.822 248 A HN 0.475 nan 8.150 nan 0.000 0.444 249 L N -0.580 120.639 121.223 -0.006 0.000 2.042 249 L HA -0.228 4.114 4.340 0.002 0.000 0.210 249 L C 2.536 179.376 176.870 -0.050 0.000 1.076 249 L CA 1.775 56.596 54.840 -0.030 0.000 0.749 249 L CB -0.641 41.403 42.059 -0.024 0.000 0.893 249 L HN 0.472 nan 8.230 nan 0.000 0.432 250 E N -0.260 119.920 120.200 -0.032 0.000 2.268 250 E HA -0.133 4.218 4.350 0.002 0.000 0.195 250 E C 2.058 178.632 176.600 -0.042 0.000 0.995 250 E CA 0.843 57.219 56.400 -0.039 0.000 0.836 250 E CB -0.160 29.531 29.700 -0.016 0.000 0.763 250 E HN 0.587 nan 8.360 nan 0.000 0.491 251 G N -0.294 108.486 108.800 -0.033 0.000 2.838 251 G HA2 0.171 4.133 3.960 0.002 0.000 0.210 251 G HA3 0.171 4.133 3.960 0.002 0.000 0.210 251 G C 1.022 175.897 174.900 -0.041 0.000 1.153 251 G CA 0.413 45.498 45.100 -0.027 0.000 0.778 251 G HN 0.396 nan 8.290 nan 0.000 0.539 252 G N -1.225 107.534 108.800 -0.068 0.000 2.551 252 G HA2 -0.162 3.799 3.960 0.002 0.000 0.186 252 G HA3 -0.162 3.799 3.960 0.002 0.000 0.186 252 G C 0.130 174.973 174.900 -0.095 0.000 1.002 252 G CA -0.011 45.029 45.100 -0.099 0.000 0.723 252 G HN 0.481 nan 8.290 nan 0.000 0.481 253 V N 2.331 122.234 119.914 -0.019 0.000 2.572 253 V HA 0.340 4.461 4.120 0.002 0.000 0.291 253 V C 1.578 177.709 176.094 0.062 0.000 1.039 253 V CA 0.272 62.619 62.300 0.079 0.000 1.055 253 V CB 1.076 32.910 31.823 0.018 0.000 0.969 253 V HN 0.382 nan 8.190 nan 0.000 0.482 254 H N 2.964 122.002 119.070 -0.053 0.000 2.502 254 H HA 0.226 4.783 4.556 0.002 0.000 0.283 254 H C 0.971 176.270 175.328 -0.049 0.000 1.015 254 H CA 0.473 56.491 56.048 -0.050 0.000 1.298 254 H CB 0.046 29.779 29.762 -0.048 0.000 1.411 254 H HN 0.493 nan 8.280 nan 0.000 0.556 255 R N 0.256 120.796 120.500 0.067 0.000 2.725 255 R HA 0.331 4.673 4.340 0.002 0.000 0.276 255 R C -2.004 174.282 176.300 -0.024 0.000 1.189 255 R CA -0.463 55.643 56.100 0.011 0.000 1.083 255 R CB 0.858 31.158 30.300 -0.001 0.000 1.262 255 R HN 0.052 nan 8.270 nan 0.000 0.415 256 V N 2.303 122.204 119.914 -0.021 0.000 2.769 256 V HA 0.738 4.860 4.120 0.002 0.000 0.312 256 V C -1.160 174.923 176.094 -0.019 0.000 1.058 256 V CA -0.251 62.026 62.300 -0.038 0.000 0.952 256 V CB 2.120 33.934 31.823 -0.015 0.000 1.019 256 V HN 0.852 nan 8.190 nan 0.000 0.445 257 Q N 4.344 124.126 119.800 -0.031 0.000 2.305 257 Q HA 0.602 4.943 4.340 0.002 0.000 0.271 257 Q C -1.585 174.440 176.000 0.041 0.000 1.046 257 Q CA -0.769 55.026 55.803 -0.013 0.000 0.798 257 Q CB 2.467 31.169 28.738 -0.060 0.000 1.286 257 Q HN 0.769 nan 8.270 nan 0.000 0.435 258 I N 3.766 124.369 120.570 0.055 0.000 2.362 258 I HA 0.508 4.679 4.170 0.002 0.000 0.289 258 I C -0.286 175.853 176.117 0.038 0.000 0.994 258 I CA -0.387 60.962 61.300 0.081 0.000 1.158 258 I CB 0.507 38.551 38.000 0.072 0.000 1.315 258 I HN 0.552 nan 8.210 nan 0.000 0.451 259 L N 4.191 125.439 121.223 0.041 0.000 2.194 259 L HA 0.579 4.920 4.340 0.002 0.000 0.248 259 L C -0.093 176.793 176.870 0.026 0.000 1.071 259 L CA -0.989 53.864 54.840 0.021 0.000 0.901 259 L CB 1.731 43.797 42.059 0.012 0.000 1.497 259 L HN 0.439 nan 8.230 nan 0.000 0.442 260 N N 0.042 118.753 118.700 0.019 0.000 2.469 260 N HA 0.251 4.993 4.740 0.002 0.000 0.253 260 N C 0.469 175.994 175.510 0.025 0.000 0.970 260 N CA -0.179 52.883 53.050 0.019 0.000 0.940 260 N CB 1.880 40.374 38.487 0.013 0.000 1.128 260 N HN 0.727 nan 8.380 nan 0.000 0.503 261 G N 2.161 110.980 108.800 0.031 0.000 2.534 261 G HA2 -0.071 3.890 3.960 0.002 0.000 0.217 261 G HA3 -0.071 3.890 3.960 0.002 0.000 0.217 261 G C 1.121 176.045 174.900 0.040 0.000 1.128 261 G CA 0.766 45.891 45.100 0.042 0.000 0.784 261 G HN 0.654 nan 8.290 nan 0.000 0.542 262 A N 0.544 123.382 122.820 0.030 0.000 1.975 262 A HA 0.619 4.940 4.320 0.002 0.000 0.215 262 A C 1.791 179.390 177.584 0.025 0.000 1.170 262 A CA 0.967 53.020 52.037 0.027 0.000 0.656 262 A CB -0.310 18.701 19.000 0.018 0.000 0.821 262 A HN 0.706 nan 8.150 nan 0.000 0.449 263 A N 1.324 124.157 122.820 0.021 0.000 2.473 263 A HA 0.362 4.684 4.320 0.002 0.000 0.282 263 A C -0.174 177.424 177.584 0.023 0.000 1.163 263 A CA -0.194 51.854 52.037 0.018 0.000 0.827 263 A CB -0.592 18.417 19.000 0.014 0.000 1.098 263 A HN 0.388 nan 8.150 nan 0.000 0.515 264 D N 2.980 123.393 120.400 0.022 0.000 2.772 264 D HA 0.181 4.822 4.640 0.002 0.000 0.227 264 D C 1.502 177.817 176.300 0.026 0.000 1.114 264 D CA 2.042 56.057 54.000 0.025 0.000 0.832 264 D CB 0.072 40.883 40.800 0.019 0.000 1.154 264 D HN 1.224 nan 8.370 nan 0.000 0.514 265 G N 3.107 111.928 108.800 0.035 0.000 2.233 265 G HA2 -0.371 3.590 3.960 0.002 0.000 0.270 265 G HA3 -0.371 3.590 3.960 0.002 0.000 0.270 265 G C 1.278 176.201 174.900 0.039 0.000 1.011 265 G CA 1.448 46.573 45.100 0.041 0.000 0.762 265 G HN 0.854 nan 8.290 nan 0.000 0.511 266 S N -0.549 115.170 115.700 0.031 0.000 2.359 266 S HA -0.085 4.386 4.470 0.002 0.000 0.224 266 S C 2.279 176.891 174.600 0.020 0.000 1.035 266 S CA 1.396 59.608 58.200 0.020 0.000 1.018 266 S CB -0.337 62.873 63.200 0.016 0.000 0.876 266 S HN 0.628 nan 8.310 nan 0.000 0.448 267 L N -0.044 121.199 121.223 0.033 0.000 2.051 267 L HA -0.155 4.186 4.340 0.002 0.000 0.214 267 L C 2.405 179.305 176.870 0.050 0.000 1.076 267 L CA 1.408 56.267 54.840 0.031 0.000 0.758 267 L CB -0.372 41.724 42.059 0.061 0.000 0.890 267 L HN 0.335 nan 8.230 nan 0.000 0.433 268 L N -1.070 120.221 121.223 0.114 0.000 2.095 268 L HA -0.167 4.175 4.340 0.002 0.000 0.204 268 L C 2.506 179.498 176.870 0.203 0.000 1.080 268 L CA 1.487 56.476 54.840 0.248 0.000 0.759 268 L CB -0.998 41.185 42.059 0.207 0.000 0.914 268 L HN 0.266 nan 8.230 nan 0.000 0.439 269 Q N -0.742 119.109 119.800 0.084 0.000 2.135 269 Q HA -0.219 4.123 4.340 0.002 0.000 0.204 269 Q C 2.084 178.059 176.000 -0.042 0.000 0.981 269 Q CA 1.177 56.999 55.803 0.032 0.000 0.856 269 Q CB 0.011 28.753 28.738 0.006 0.000 0.902 269 Q HN 0.439 nan 8.270 nan 0.000 0.425 270 E N 0.719 120.871 120.200 -0.080 0.000 2.017 270 E HA -0.151 4.200 4.350 0.002 0.000 0.193 270 E C 2.087 178.509 176.600 -0.297 0.000 0.997 270 E CA 1.029 57.335 56.400 -0.157 0.000 0.804 270 E CB -0.178 29.443 29.700 -0.132 0.000 0.757 270 E HN 0.337 nan 8.360 nan 0.000 0.448 271 L N -0.825 120.150 121.223 -0.414 0.000 2.201 271 L HA -0.103 4.238 4.340 0.002 0.000 0.212 271 L C 1.412 177.713 176.870 -0.949 0.000 1.105 271 L CA 0.765 55.115 54.840 -0.816 0.000 0.775 271 L CB -0.161 41.157 42.059 -1.235 0.000 0.913 271 L HN 0.028 nan 8.230 nan 0.000 0.440 272 F N -1.141 118.749 119.950 -0.101 0.000 2.735 272 F HA 0.189 4.717 4.527 0.002 0.000 0.308 272 F C 0.842 176.698 175.800 0.093 0.000 1.112 272 F CA -0.625 57.406 58.000 0.051 0.000 1.235 272 F CB 0.079 39.149 39.000 0.116 0.000 1.027 272 F HN -0.118 nan 8.300 nan 0.000 0.528 273 T N -3.197 111.297 114.554 -0.099 0.000 2.916 273 T HA 0.383 4.735 4.350 0.002 0.000 0.292 273 T C 1.115 175.633 174.700 -0.303 0.000 1.055 273 T CA -0.898 61.195 62.100 -0.012 0.000 1.009 273 T CB 2.189 71.075 68.868 0.031 0.000 1.118 273 T HN 0.274 nan 8.240 nan 0.000 0.497 274 R N 2.011 122.502 120.500 -0.016 0.000 2.081 274 R HA -0.106 4.235 4.340 0.002 0.000 0.235 274 R C 1.580 177.829 176.300 -0.086 0.000 1.131 274 R CA 1.394 57.473 56.100 -0.036 0.000 0.960 274 R CB -0.837 29.536 30.300 0.121 0.000 0.856 274 R HN 0.583 nan 8.270 nan 0.000 0.436 275 N N 1.182 119.856 118.700 -0.044 0.000 2.005 275 N HA -0.132 4.609 4.740 0.002 0.000 0.199 275 N C 1.274 176.735 175.510 -0.081 0.000 1.054 275 N CA 1.823 54.845 53.050 -0.046 0.000 0.864 275 N CB -0.848 37.628 38.487 -0.018 0.000 1.063 275 N HN 0.529 nan 8.380 nan 0.000 0.428 276 G N 0.593 109.330 108.800 -0.105 0.000 2.752 276 G HA2 -0.157 3.804 3.960 0.002 0.000 0.234 276 G HA3 -0.157 3.804 3.960 0.002 0.000 0.234 276 G C 0.216 175.082 174.900 -0.057 0.000 1.367 276 G CA 0.445 45.485 45.100 -0.100 0.000 0.879 276 G HN 0.470 nan 8.290 nan 0.000 0.563 277 I N -3.427 117.115 120.570 -0.047 0.000 5.008 277 I HA 0.539 4.710 4.170 0.002 0.000 0.374 277 I C 1.215 177.320 176.117 -0.021 0.000 1.184 277 I CA 1.007 62.291 61.300 -0.028 0.000 1.455 277 I CB -0.335 37.654 38.000 -0.018 0.000 1.902 277 I HN 1.264 nan 8.210 nan 0.000 0.629 278 G N 0.757 109.541 108.800 -0.027 0.000 3.039 278 G HA2 0.703 4.665 3.960 0.002 0.000 0.159 278 G HA3 0.703 4.665 3.960 0.002 0.000 0.159 278 G C -0.848 174.041 174.900 -0.018 0.000 1.284 278 G CA -0.197 44.894 45.100 -0.016 0.000 0.996 278 G HN 0.059 nan 8.290 nan 0.000 0.592 279 T N -0.318 114.230 114.554 -0.010 0.000 2.912 279 T HA 0.607 4.958 4.350 0.002 0.000 0.288 279 T C -0.610 174.084 174.700 -0.011 0.000 1.030 279 T CA -0.305 61.790 62.100 -0.008 0.000 1.020 279 T CB 1.570 70.441 68.868 0.005 0.000 1.056 279 T HN 0.592 nan 8.240 nan 0.000 0.480 280 S N 1.869 117.560 115.700 -0.016 0.000 2.557 280 S HA 0.758 5.229 4.470 0.002 0.000 0.291 280 S C -1.254 173.340 174.600 -0.010 0.000 1.116 280 S CA -0.781 57.406 58.200 -0.022 0.000 0.992 280 S CB 0.362 63.536 63.200 -0.044 0.000 1.028 280 S HN 0.585 nan 8.310 nan 0.000 0.484 281 I N 3.103 123.670 120.570 -0.004 0.000 2.545 281 I HA 0.799 4.970 4.170 0.002 0.000 0.292 281 I C -0.259 175.858 176.117 -0.000 0.000 1.040 281 I CA -0.939 60.364 61.300 0.004 0.000 1.068 281 I CB 1.959 39.971 38.000 0.019 0.000 1.251 281 I HN 0.806 nan 8.210 nan 0.000 0.424 282 A N 5.145 127.964 122.820 -0.001 0.000 2.574 282 A HA 0.639 4.960 4.320 0.002 0.000 0.297 282 A C -1.400 176.178 177.584 -0.010 0.000 1.062 282 A CA -0.734 51.298 52.037 -0.007 0.000 0.686 282 A CB 2.259 21.256 19.000 -0.005 0.000 1.285 282 A HN 0.692 nan 8.150 nan 0.000 0.403 283 K N 1.405 121.790 120.400 -0.026 0.000 2.307 283 K HA 0.357 4.678 4.320 0.002 0.000 0.263 283 K C -0.460 176.114 176.600 -0.043 0.000 0.973 283 K CA -0.255 56.012 56.287 -0.032 0.000 0.846 283 K CB 1.184 33.655 32.500 -0.049 0.000 1.100 283 K HN 0.836 nan 8.250 nan 0.000 0.438 284 E N 3.226 123.412 120.200 -0.023 0.000 2.344 284 E HA 0.192 4.543 4.350 0.002 0.000 0.270 284 E C -0.410 176.154 176.600 -0.060 0.000 1.021 284 E CA -0.397 55.989 56.400 -0.022 0.000 0.887 284 E CB 0.945 30.655 29.700 0.017 0.000 0.997 284 E HN 0.663 nan 8.360 nan 0.000 0.429 285 A N 3.565 126.317 122.820 -0.114 0.000 2.433 285 A HA 0.190 4.511 4.320 0.002 0.000 0.250 285 A C -0.206 177.312 177.584 -0.110 0.000 1.113 285 A CA -0.226 51.663 52.037 -0.247 0.000 0.794 285 A CB -0.093 18.712 19.000 -0.325 0.000 1.067 285 A HN 0.613 nan 8.150 nan 0.000 0.510 286 F N -1.510 118.462 119.950 0.037 0.000 2.443 286 F HA 0.552 5.080 4.527 0.002 0.000 0.353 286 F C -0.103 175.729 175.800 0.054 0.000 1.101 286 F CA -1.714 56.319 58.000 0.055 0.000 1.226 286 F CB -0.008 39.042 39.000 0.083 0.000 1.140 286 F HN 0.067 nan 8.300 nan 0.000 0.557 287 V N 2.417 122.528 119.914 0.329 0.000 3.317 287 V HA 0.078 4.199 4.120 0.002 0.000 0.363 287 V C 0.146 176.294 176.094 0.091 0.000 1.205 287 V CA -0.580 61.827 62.300 0.179 0.000 1.598 287 V CB 0.302 32.209 31.823 0.141 0.000 0.958 287 V HN 1.055 nan 8.190 nan 0.000 0.534 288 S N 3.320 119.071 115.700 0.085 0.000 2.946 288 S HA 0.203 4.674 4.470 0.002 0.000 0.349 288 S C -0.063 174.512 174.600 -0.040 0.000 1.189 288 S CA 0.399 58.614 58.200 0.025 0.000 1.285 288 S CB -0.442 62.765 63.200 0.011 0.000 1.010 288 S HN 0.495 nan 8.310 nan 0.000 0.538 289 I N 7.239 127.770 120.570 -0.065 0.000 2.382 289 I HA 0.447 4.618 4.170 0.002 0.000 0.285 289 I C 0.274 176.283 176.117 -0.180 0.000 1.007 289 I CA -0.656 60.530 61.300 -0.190 0.000 1.142 289 I CB 1.282 39.074 38.000 -0.348 0.000 1.289 289 I HN 0.635 nan 8.210 nan 0.000 0.453 290 R N 5.154 125.571 120.500 -0.140 0.000 2.807 290 R HA 0.448 4.789 4.340 0.002 0.000 0.276 290 R C -0.757 175.530 176.300 -0.022 0.000 0.979 290 R CA -0.873 55.200 56.100 -0.046 0.000 0.928 290 R CB 1.816 32.105 30.300 -0.018 0.000 1.191 290 R HN 0.414 nan 8.270 nan 0.000 0.471 291 Q N 1.531 121.362 119.800 0.052 0.000 2.274 291 Q HA 0.137 4.478 4.340 0.002 0.000 0.280 291 Q C -0.350 175.671 176.000 0.034 0.000 1.047 291 Q CA 0.444 56.296 55.803 0.081 0.000 0.907 291 Q CB 1.120 29.918 28.738 0.101 0.000 1.171 291 Q HN 0.691 nan 8.270 nan 0.000 0.381 292 A N 4.419 127.257 122.820 0.029 0.000 2.429 292 A HA 0.297 4.618 4.320 0.002 0.000 0.242 292 A C -0.265 177.295 177.584 -0.039 0.000 1.088 292 A CA 0.249 52.242 52.037 -0.074 0.000 0.784 292 A CB 0.086 19.081 19.000 -0.009 0.000 1.038 292 A HN 0.957 nan 8.150 nan 0.000 0.501 293 H N -2.905 116.159 119.070 -0.010 0.000 2.943 293 H HA 0.555 5.112 4.556 0.002 0.000 0.323 293 H C 0.864 176.170 175.328 -0.036 0.000 1.296 293 H CA -0.152 55.886 56.048 -0.016 0.000 1.155 293 H CB 0.270 30.021 29.762 -0.019 0.000 1.882 293 H HN 0.550 nan 8.280 nan 0.000 0.553 294 S N -0.738 115.095 115.700 0.221 0.000 2.420 294 S HA -0.174 4.297 4.470 0.002 0.000 0.237 294 S C 2.081 176.774 174.600 0.154 0.000 1.023 294 S CA 1.186 59.457 58.200 0.118 0.000 0.991 294 S CB -1.327 61.909 63.200 0.059 0.000 0.792 294 S HN 0.862 nan 8.310 nan 0.000 0.488 295 G N 1.680 110.708 108.800 0.380 0.000 2.450 295 G HA2 -0.172 3.789 3.960 0.002 0.000 0.220 295 G HA3 -0.172 3.789 3.960 0.002 0.000 0.220 295 G C 1.102 176.030 174.900 0.048 0.000 1.130 295 G CA 1.018 46.262 45.100 0.240 0.000 0.760 295 G HN 0.619 nan 8.290 nan 0.000 0.557 296 D N 0.102 120.439 120.400 -0.106 0.000 2.355 296 D HA 0.060 4.702 4.640 0.002 0.000 0.218 296 D C 2.326 178.599 176.300 -0.044 0.000 1.004 296 D CA -0.080 53.809 54.000 -0.184 0.000 0.880 296 D CB 0.271 40.886 40.800 -0.308 0.000 0.911 296 D HN 0.352 nan 8.370 nan 0.000 0.528 297 I N 1.662 122.214 120.570 -0.030 0.000 2.163 297 I HA -0.204 3.968 4.170 0.002 0.000 0.243 297 I C -0.612 175.504 176.117 -0.002 0.000 1.085 297 I CA 1.263 62.531 61.300 -0.053 0.000 1.347 297 I CB -1.103 36.864 38.000 -0.056 0.000 1.044 297 I HN -0.017 nan 8.210 nan 0.000 0.408 298 P HA -0.155 nan 4.420 nan 0.000 0.216 298 P C 1.143 178.422 177.300 -0.034 0.000 1.150 298 P CA 1.679 64.784 63.100 0.007 0.000 0.837 298 P CB -0.165 31.534 31.700 -0.001 0.000 0.786 299 H N -0.725 118.302 119.070 -0.071 0.000 2.293 299 H HA -0.040 4.518 4.556 0.002 0.000 0.300 299 H C 2.088 177.372 175.328 -0.073 0.000 1.082 299 H CA 1.148 57.149 56.048 -0.078 0.000 1.308 299 H CB -1.370 28.332 29.762 -0.101 0.000 1.375 299 H HN 0.061 nan 8.280 nan 0.000 0.495 300 I N 0.464 121.059 120.570 0.043 0.000 2.118 300 I HA -0.336 3.836 4.170 0.002 0.000 0.241 300 I C 2.695 178.801 176.117 -0.019 0.000 1.070 300 I CA 1.233 62.528 61.300 -0.009 0.000 1.327 300 I CB -0.652 37.290 38.000 -0.096 0.000 1.034 300 I HN 0.312 nan 8.210 nan 0.000 0.405 301 A N 0.901 123.699 122.820 -0.037 0.000 1.927 301 A HA -0.266 4.055 4.320 0.002 0.000 0.220 301 A C 2.527 180.090 177.584 -0.035 0.000 1.185 301 A CA 2.462 54.478 52.037 -0.035 0.000 0.639 301 A CB -0.894 18.084 19.000 -0.037 0.000 0.820 301 A HN 0.507 nan 8.150 nan 0.000 0.451 302 A N -1.000 121.791 122.820 -0.049 0.000 1.929 302 A HA 0.104 4.425 4.320 0.002 0.000 0.216 302 A C 2.090 179.654 177.584 -0.034 0.000 1.176 302 A CA 1.536 53.539 52.037 -0.057 0.000 0.628 302 A CB -0.545 18.397 19.000 -0.097 0.000 0.816 302 A HN 0.721 nan 8.150 nan 0.000 0.444 303 L N -0.723 120.489 121.223 -0.018 0.000 2.046 303 L HA -0.066 4.276 4.340 0.002 0.000 0.208 303 L C 1.905 178.775 176.870 0.001 0.000 1.077 303 L CA 1.773 56.614 54.840 0.002 0.000 0.747 303 L CB -0.277 41.795 42.059 0.022 0.000 0.896 303 L HN 0.341 nan 8.230 nan 0.000 0.432 304 I N -1.208 119.362 120.570 -0.000 0.000 3.265 304 I HA -0.018 4.153 4.170 0.002 0.000 0.282 304 I C 2.445 178.547 176.117 -0.025 0.000 1.207 304 I CA 0.616 61.918 61.300 0.004 0.000 1.449 304 I CB -0.466 37.555 38.000 0.036 0.000 1.121 304 I HN 0.327 nan 8.210 nan 0.000 0.442 305 R N 1.432 121.910 120.500 -0.036 0.000 2.094 305 R HA -0.158 4.183 4.340 0.002 0.000 0.239 305 R C -0.483 175.777 176.300 -0.068 0.000 1.137 305 R CA 2.075 58.138 56.100 -0.062 0.000 0.943 305 R CB -1.764 28.503 30.300 -0.054 0.000 0.850 305 R HN 0.342 nan 8.270 nan 0.000 0.433 306 P HA -0.116 nan 4.420 nan 0.000 0.221 306 P C 1.290 178.561 177.300 -0.048 0.000 1.150 306 P CA 1.293 64.365 63.100 -0.045 0.000 0.800 306 P CB -0.096 31.586 31.700 -0.031 0.000 0.787 307 L N -0.117 121.080 121.223 -0.043 0.000 2.093 307 L HA -0.119 4.222 4.340 0.002 0.000 0.208 307 L C 2.621 179.457 176.870 -0.057 0.000 1.085 307 L CA 1.449 56.265 54.840 -0.041 0.000 0.755 307 L CB -1.225 40.817 42.059 -0.028 0.000 0.904 307 L HN -0.035 nan 8.230 nan 0.000 0.435 308 E N 0.415 120.566 120.200 -0.082 0.000 2.058 308 E HA -0.256 4.095 4.350 0.002 0.000 0.194 308 E C 2.041 178.561 176.600 -0.133 0.000 0.997 308 E CA 1.297 57.618 56.400 -0.130 0.000 0.801 308 E CB -0.213 29.352 29.700 -0.226 0.000 0.746 308 E HN 0.510 nan 8.360 nan 0.000 0.450 309 E N 0.571 120.698 120.200 -0.122 0.000 2.204 309 E HA -0.184 4.167 4.350 0.002 0.000 0.195 309 E C 1.850 178.410 176.600 -0.067 0.000 0.990 309 E CA 0.769 57.107 56.400 -0.103 0.000 0.821 309 E CB 0.054 29.707 29.700 -0.079 0.000 0.750 309 E HN 0.319 nan 8.360 nan 0.000 0.477 310 Q N -1.216 118.550 119.800 -0.057 0.000 2.392 310 Q HA 0.072 4.413 4.340 0.002 0.000 0.203 310 Q C 0.909 176.887 176.000 -0.037 0.000 0.917 310 Q CA 0.411 56.189 55.803 -0.040 0.000 0.939 310 Q CB 1.017 29.735 28.738 -0.033 0.000 1.063 310 Q HN 0.365 nan 8.270 nan 0.000 0.516 311 G N 0.745 109.519 108.800 -0.044 0.000 2.141 311 G HA2 -0.256 3.705 3.960 0.002 0.000 0.242 311 G HA3 -0.256 3.705 3.960 0.002 0.000 0.242 311 G C 0.640 175.521 174.900 -0.031 0.000 0.982 311 G CA 0.306 45.385 45.100 -0.036 0.000 0.662 311 G HN 0.385 nan 8.290 nan 0.000 0.527 312 I N -0.584 119.967 120.570 -0.031 0.000 2.703 312 I HA 0.284 4.455 4.170 0.002 0.000 0.259 312 I C 1.137 177.246 176.117 -0.012 0.000 1.151 312 I CA 0.783 62.070 61.300 -0.022 0.000 1.470 312 I CB 0.032 38.017 38.000 -0.025 0.000 1.112 312 I HN 0.079 nan 8.210 nan 0.000 0.437 313 L N 1.398 122.610 121.223 -0.018 0.000 2.386 313 L HA 0.399 4.740 4.340 0.002 0.000 0.271 313 L C -0.307 176.555 176.870 -0.013 0.000 0.993 313 L CA -0.832 54.005 54.840 -0.005 0.000 0.819 313 L CB 2.900 44.959 42.059 -0.000 0.000 1.294 313 L HN 0.043 nan 8.230 nan 0.000 0.414 314 L N 3.953 125.177 121.223 0.003 0.000 2.678 314 L HA -0.114 4.227 4.340 0.002 0.000 0.285 314 L C 0.549 177.432 176.870 0.022 0.000 1.233 314 L CA 0.178 55.023 54.840 0.009 0.000 0.920 314 L CB 0.042 42.102 42.059 0.001 0.000 1.176 314 L HN 0.590 nan 8.230 nan 0.000 0.495 315 H N 6.249 125.287 119.070 -0.053 0.000 3.092 315 H HA 0.032 4.589 4.556 0.002 0.000 0.332 315 H C -0.071 175.199 175.328 -0.097 0.000 1.029 315 H CA 0.862 56.875 56.048 -0.059 0.000 1.376 315 H CB 0.317 30.048 29.762 -0.050 0.000 1.329 315 H HN 0.600 nan 8.280 nan 0.000 0.598 316 R N 2.013 122.747 120.500 0.391 0.000 2.947 316 R HA 0.479 4.820 4.340 0.002 0.000 0.253 316 R C -1.127 175.286 176.300 0.188 0.000 1.208 316 R CA -0.335 55.844 56.100 0.131 0.000 1.012 316 R CB 1.123 31.393 30.300 -0.050 0.000 1.267 316 R HN 0.668 nan 8.270 nan 0.000 0.473 317 S N -0.533 115.208 115.700 0.069 0.000 2.600 317 S HA 0.329 4.801 4.470 0.002 0.000 0.300 317 S C 0.706 175.354 174.600 0.078 0.000 1.087 317 S CA -0.836 57.405 58.200 0.068 0.000 0.965 317 S CB 2.266 65.479 63.200 0.021 0.000 1.089 317 S HN 0.816 nan 8.310 nan 0.000 0.496 318 R N 0.419 120.946 120.500 0.045 0.000 2.159 318 R HA -0.099 4.242 4.340 0.002 0.000 0.237 318 R C 1.182 177.487 176.300 0.008 0.000 1.131 318 R CA 1.790 57.901 56.100 0.019 0.000 0.982 318 R CB -0.313 29.989 30.300 0.004 0.000 0.868 318 R HN 0.784 nan 8.270 nan 0.000 0.453 319 E N -0.688 119.519 120.200 0.011 0.000 2.072 319 E HA -0.196 4.155 4.350 0.002 0.000 0.191 319 E C 1.421 177.980 176.600 -0.068 0.000 0.985 319 E CA 1.358 57.744 56.400 -0.023 0.000 0.801 319 E CB -0.393 29.297 29.700 -0.017 0.000 0.750 319 E HN 0.439 nan 8.360 nan 0.000 0.452 320 Y N 0.830 121.029 120.300 -0.168 0.000 2.145 320 Y HA -0.183 4.369 4.550 0.002 0.000 0.286 320 Y C 1.777 177.531 175.900 -0.242 0.000 1.145 320 Y CA 1.542 59.453 58.100 -0.315 0.000 1.148 320 Y CB -0.111 38.245 38.460 -0.172 0.000 0.981 320 Y HN -0.027 nan 8.280 nan 0.000 0.507 321 L N -0.110 121.154 121.223 0.068 0.000 2.083 321 L HA -0.190 4.151 4.340 0.002 0.000 0.209 321 L C 2.355 179.161 176.870 -0.107 0.000 1.083 321 L CA 1.549 56.359 54.840 -0.050 0.000 0.752 321 L CB -0.562 41.427 42.059 -0.117 0.000 0.899 321 L HN 0.281 nan 8.230 nan 0.000 0.433 322 E N 0.315 120.463 120.200 -0.087 0.000 2.017 322 E HA -0.194 4.158 4.350 0.002 0.000 0.193 322 E C 1.819 178.379 176.600 -0.066 0.000 0.997 322 E CA 1.250 57.611 56.400 -0.065 0.000 0.804 322 E CB -0.016 29.654 29.700 -0.050 0.000 0.757 322 E HN 0.435 nan 8.360 nan 0.000 0.448 323 N N -0.144 118.485 118.700 -0.119 0.000 2.550 323 N HA -0.085 4.656 4.740 0.002 0.000 0.186 323 N C 0.449 175.973 175.510 0.022 0.000 1.110 323 N CA 0.816 53.813 53.050 -0.088 0.000 0.912 323 N CB 0.080 38.486 38.487 -0.134 0.000 0.968 323 N HN 0.363 nan 8.380 nan 0.000 0.448 324 H N -0.898 118.060 119.070 -0.187 0.000 2.662 324 H HA 0.162 4.720 4.556 0.003 0.000 0.268 324 H C 1.027 176.385 175.328 0.050 0.000 1.152 324 H CA -0.423 55.525 56.048 -0.166 0.000 1.072 324 H CB 0.707 30.209 29.762 -0.434 0.000 1.660 324 H HN -0.014 nan 8.280 nan 0.000 0.584 325 I N 1.687 122.336 120.570 0.131 0.000 3.001 325 I HA -0.163 4.008 4.170 0.002 0.000 0.268 325 I C 2.160 178.389 176.117 0.187 0.000 1.267 325 I CA 0.941 62.306 61.300 0.109 0.000 1.472 325 I CB -0.195 37.815 38.000 0.017 0.000 1.089 325 I HN 0.157 nan 8.210 nan 0.000 0.468 326 S N -0.183 115.604 115.700 0.146 0.000 2.527 326 S HA -0.031 4.440 4.470 0.002 0.000 0.222 326 S C 1.404 176.068 174.600 0.106 0.000 0.985 326 S CA 0.432 58.697 58.200 0.109 0.000 0.921 326 S CB -0.577 62.658 63.200 0.057 0.000 0.772 326 S HN 0.705 nan 8.310 nan 0.000 0.529 327 E N -0.213 120.066 120.200 0.131 0.000 2.479 327 E HA 0.235 4.587 4.350 0.002 0.000 0.193 327 E C -0.695 175.899 176.600 -0.010 0.000 1.049 327 E CA -0.387 56.030 56.400 0.028 0.000 0.870 327 E CB -0.153 29.503 29.700 -0.073 0.000 0.944 327 E HN 0.499 nan 8.360 nan 0.000 0.492 328 F N 1.743 121.723 119.950 0.049 0.000 2.404 328 F HA 0.311 4.840 4.527 0.002 0.000 0.339 328 F C 0.327 176.156 175.800 0.049 0.000 1.105 328 F CA -0.521 57.513 58.000 0.057 0.000 1.087 328 F CB 1.850 40.879 39.000 0.048 0.000 1.143 328 F HN -0.206 nan 8.300 nan 0.000 0.491 329 S N 4.082 119.893 115.700 0.185 0.000 2.532 329 S HA 0.777 5.248 4.470 0.002 0.000 0.301 329 S C -0.712 173.927 174.600 0.064 0.000 1.083 329 S CA -0.663 57.599 58.200 0.103 0.000 1.025 329 S CB 1.546 64.802 63.200 0.094 0.000 1.056 329 S HN 0.523 nan 8.310 nan 0.000 0.494 330 I N 0.249 120.801 120.570 -0.029 0.000 2.785 330 I HA 0.757 4.928 4.170 0.002 0.000 0.302 330 I C -1.398 174.650 176.117 -0.114 0.000 1.069 330 I CA -1.130 60.139 61.300 -0.051 0.000 1.045 330 I CB 1.642 39.594 38.000 -0.080 0.000 1.236 330 I HN 0.577 nan 8.210 nan 0.000 0.429 331 L N 4.905 126.062 121.223 -0.109 0.000 2.313 331 L HA 0.636 4.977 4.340 0.002 0.000 0.283 331 L C -0.655 176.145 176.870 -0.116 0.000 1.013 331 L CA 0.049 54.803 54.840 -0.144 0.000 0.816 331 L CB 1.298 43.236 42.059 -0.202 0.000 1.236 331 L HN 0.928 nan 8.230 nan 0.000 0.419 332 E N 2.623 122.775 120.200 -0.081 0.000 2.359 332 E HA 0.577 4.928 4.350 0.002 0.000 0.266 332 E C -1.495 175.173 176.600 0.114 0.000 0.920 332 E CA -1.059 55.316 56.400 -0.043 0.000 0.788 332 E CB 2.291 31.935 29.700 -0.095 0.000 1.279 332 E HN 0.619 nan 8.360 nan 0.000 0.438 333 H N -0.220 118.873 119.070 0.039 0.000 3.099 333 H HA 0.197 4.754 4.556 0.002 0.000 0.342 333 H C -1.446 173.912 175.328 0.050 0.000 1.054 333 H CA -0.550 55.532 56.048 0.057 0.000 1.328 333 H CB 1.086 30.960 29.762 0.188 0.000 1.876 333 H HN 0.716 nan 8.280 nan 0.000 0.495 334 D N 3.527 123.656 120.400 -0.451 0.000 2.811 334 D HA -0.185 4.456 4.640 0.002 0.000 0.231 334 D C 1.297 177.511 176.300 -0.143 0.000 1.157 334 D CA 2.693 56.511 54.000 -0.304 0.000 0.716 334 D CB -1.029 39.598 40.800 -0.287 0.000 1.077 334 D HN 1.099 nan 8.370 nan 0.000 0.428 335 G N -1.186 107.534 108.800 -0.133 0.000 3.400 335 G HA2 -0.325 3.637 3.960 0.002 0.000 0.209 335 G HA3 -0.325 3.637 3.960 0.002 0.000 0.209 335 G C 0.211 175.018 174.900 -0.155 0.000 1.411 335 G CA -0.148 44.880 45.100 -0.119 0.000 0.917 335 G HN 0.405 nan 8.290 nan 0.000 0.570 336 N N 1.940 120.547 118.700 -0.156 0.000 2.353 336 N HA 0.344 5.086 4.740 0.002 0.000 0.248 336 N C 0.247 175.453 175.510 -0.507 0.000 1.240 336 N CA 1.012 53.889 53.050 -0.288 0.000 0.862 336 N CB 1.117 39.430 38.487 -0.291 0.000 1.086 336 N HN 1.038 nan 8.380 nan 0.000 0.453 337 L N -0.148 120.776 121.223 -0.498 0.000 2.322 337 L HA 0.424 4.765 4.340 0.002 0.000 0.279 337 L C -0.468 176.046 176.870 -0.593 0.000 1.036 337 L CA -0.259 54.323 54.840 -0.430 0.000 0.807 337 L CB 0.898 42.824 42.059 -0.222 0.000 1.226 337 L HN 0.491 nan 8.230 nan 0.000 0.433 338 Y N 2.192 122.481 120.300 -0.019 0.000 2.453 338 Y HA 0.675 5.226 4.550 0.002 0.000 0.247 338 Y C 1.086 176.990 175.900 0.007 0.000 1.124 338 Y CA -0.096 58.013 58.100 0.015 0.000 1.243 338 Y CB 1.366 39.848 38.460 0.035 0.000 1.213 338 Y HN 0.902 nan 8.280 nan 0.000 0.523 339 G N -0.458 108.377 108.800 0.058 0.000 2.646 339 G HA2 0.529 4.491 3.960 0.002 0.000 0.291 339 G HA3 0.529 4.491 3.960 0.002 0.000 0.291 339 G C -1.571 173.350 174.900 0.036 0.000 1.445 339 G CA -0.393 44.737 45.100 0.050 0.000 0.814 339 G HN 0.172 nan 8.290 nan 0.000 0.495 340 C N -1.558 117.785 119.300 0.072 0.000 3.320 340 C HA 1.061 5.522 4.460 0.002 0.000 0.335 340 C C -0.304 174.754 174.990 0.113 0.000 1.430 340 C CA -0.381 58.710 59.018 0.122 0.000 1.271 340 C CB 1.180 29.062 27.740 0.236 0.000 1.609 340 C HN 2.560 nan 8.230 nan 0.000 0.457 341 A N 0.176 123.050 122.820 0.090 0.000 2.573 341 A HA 0.911 5.232 4.320 0.002 0.000 0.299 341 A C -0.781 176.669 177.584 -0.223 0.000 1.060 341 A CA 0.384 52.413 52.037 -0.014 0.000 0.736 341 A CB 0.404 19.445 19.000 0.069 0.000 1.280 341 A HN 2.716 nan 8.150 nan 0.000 0.401 342 A N 0.820 123.398 122.820 -0.402 0.000 2.337 342 A HA 0.874 5.195 4.320 0.002 0.000 0.331 342 A C -1.078 176.381 177.584 -0.208 0.000 1.137 342 A CA -0.548 51.149 52.037 -0.566 0.000 0.807 342 A CB 1.295 19.672 19.000 -1.039 0.000 1.250 342 A HN 2.000 nan 8.150 nan 0.000 0.468 343 L N 1.253 122.380 121.223 -0.160 0.000 2.325 343 L HA 0.527 4.868 4.340 0.002 0.000 0.281 343 L C -0.582 176.211 176.870 -0.127 0.000 1.004 343 L CA -0.222 54.574 54.840 -0.073 0.000 0.823 343 L CB 1.336 43.377 42.059 -0.030 0.000 1.236 343 L HN 0.607 nan 8.230 nan 0.000 0.415 344 K N 3.068 123.387 120.400 -0.136 0.000 2.138 344 K HA 0.593 4.914 4.320 0.002 0.000 0.263 344 K C -0.224 176.105 176.600 -0.452 0.000 0.965 344 K CA -0.519 55.571 56.287 -0.328 0.000 0.868 344 K CB 1.831 34.107 32.500 -0.374 0.000 1.083 344 K HN 0.779 nan 8.250 nan 0.000 0.443 345 T N -1.215 112.995 114.554 -0.572 0.000 2.949 345 T HA 0.762 5.113 4.350 0.002 0.000 0.287 345 T C -0.325 173.876 174.700 -0.833 0.000 1.034 345 T CA -0.533 61.270 62.100 -0.496 0.000 1.018 345 T CB 0.633 69.381 68.868 -0.199 0.000 1.135 345 T HN 0.340 nan 8.240 nan 0.000 0.532 346 F N -1.603 118.338 119.950 -0.015 0.000 2.726 346 F HA 0.719 5.247 4.527 0.001 0.000 0.324 346 F C 1.502 177.292 175.800 -0.016 0.000 1.140 346 F CA -0.983 57.005 58.000 -0.022 0.000 0.964 346 F CB 0.795 39.773 39.000 -0.037 0.000 1.399 346 F HN 0.736 nan 8.300 nan 0.000 0.491 347 A N -0.616 122.330 122.820 0.210 0.000 1.930 347 A HA -0.036 4.285 4.320 0.002 0.000 0.217 347 A C 0.491 178.128 177.584 0.088 0.000 1.175 347 A CA 1.058 53.156 52.037 0.103 0.000 0.627 347 A CB -0.872 18.174 19.000 0.076 0.000 0.815 347 A HN 0.692 nan 8.150 nan 0.000 0.443 348 E N 0.080 120.340 120.200 0.101 0.000 2.328 348 E HA 0.400 4.751 4.350 0.002 0.000 0.265 348 E C 0.915 177.573 176.600 0.095 0.000 1.057 348 E CA 0.416 56.859 56.400 0.072 0.000 0.916 348 E CB 0.800 30.520 29.700 0.033 0.000 0.993 348 E HN 0.372 nan 8.360 nan 0.000 0.446 349 A N 3.853 126.712 122.820 0.064 0.000 2.066 349 A HA -0.149 4.172 4.320 0.002 0.000 0.218 349 A C 1.100 178.723 177.584 0.064 0.000 1.157 349 A CA 0.949 53.022 52.037 0.059 0.000 0.670 349 A CB 0.022 19.043 19.000 0.036 0.000 0.804 349 A HN 0.471 nan 8.150 nan 0.000 0.453 350 D N -0.804 119.635 120.400 0.064 0.000 2.347 350 D HA 0.050 4.691 4.640 0.002 0.000 0.215 350 D C 0.221 176.584 176.300 0.105 0.000 0.976 350 D CA 0.351 54.386 54.000 0.059 0.000 0.884 350 D CB -0.256 40.567 40.800 0.038 0.000 0.915 350 D HN 0.370 nan 8.370 nan 0.000 0.526 351 C N 0.712 120.109 119.300 0.161 0.000 2.365 351 C HA 0.802 5.263 4.460 0.002 0.000 0.351 351 C C 1.071 176.267 174.990 0.342 0.000 1.240 351 C CA -0.789 58.389 59.018 0.267 0.000 2.062 351 C CB 1.070 28.937 27.740 0.210 0.000 2.387 351 C HN 0.237 nan 8.230 nan 0.000 0.537 352 G N 1.017 110.036 108.800 0.365 0.000 2.816 352 G HA2 0.716 4.677 3.960 0.002 0.000 0.288 352 G HA3 0.716 4.677 3.960 0.002 0.000 0.288 352 G C -1.743 173.460 174.900 0.506 0.000 1.334 352 G CA -0.110 45.212 45.100 0.371 0.000 0.978 352 G HN 0.681 nan 8.290 nan 0.000 0.493 353 E N -0.059 120.367 120.200 0.377 0.000 2.287 353 E HA 0.214 4.565 4.350 0.002 0.000 0.274 353 E C -1.465 175.245 176.600 0.184 0.000 0.896 353 E CA -0.583 56.029 56.400 0.353 0.000 0.788 353 E CB 2.518 32.507 29.700 0.483 0.000 1.244 353 E HN 0.465 nan 8.360 nan 0.000 0.408 354 I N 3.220 123.892 120.570 0.169 0.000 2.416 354 I HA 0.507 4.678 4.170 0.002 0.000 0.288 354 I C -0.658 175.491 176.117 0.054 0.000 1.051 354 I CA 0.121 61.490 61.300 0.115 0.000 1.375 354 I CB 0.445 38.565 38.000 0.200 0.000 1.407 354 I HN 0.603 nan 8.210 nan 0.000 0.516 355 A N 5.088 127.918 122.820 0.018 0.000 2.569 355 A HA 0.454 4.776 4.320 0.002 0.000 0.290 355 A C 0.113 177.693 177.584 -0.007 0.000 1.136 355 A CA -0.319 51.727 52.037 0.016 0.000 0.710 355 A CB 0.958 19.978 19.000 0.033 0.000 1.303 355 A HN 1.051 nan 8.150 nan 0.000 0.413 356 C N -0.331 118.997 119.300 0.047 0.000 4.235 356 C HA -0.105 4.356 4.460 0.002 0.000 0.301 356 C C 0.196 175.236 174.990 0.083 0.000 1.409 356 C CA 0.491 59.565 59.018 0.093 0.000 2.024 356 C CB -2.908 24.943 27.740 0.185 0.000 1.286 356 C HN 1.377 nan 8.230 nan 0.000 0.746 357 L N 1.919 123.185 121.223 0.070 0.000 2.360 357 L HA 0.676 5.017 4.340 0.002 0.000 0.276 357 L C 0.284 177.147 176.870 -0.013 0.000 1.121 357 L CA 1.165 56.032 54.840 0.045 0.000 0.845 357 L CB 0.848 42.955 42.059 0.080 0.000 1.143 357 L HN 0.734 nan 8.230 nan 0.000 0.452 358 A N 4.279 127.091 122.820 -0.013 0.000 2.604 358 A HA 0.802 5.123 4.320 0.002 0.000 0.295 358 A C -1.747 175.834 177.584 -0.006 0.000 1.067 358 A CA -0.555 51.465 52.037 -0.029 0.000 0.683 358 A CB 1.542 20.553 19.000 0.017 0.000 1.281 358 A HN 0.516 nan 8.150 nan 0.000 0.407 359 V N 0.837 120.746 119.914 -0.009 0.000 2.841 359 V HA 0.485 4.606 4.120 0.002 0.000 0.310 359 V C 0.362 176.503 176.094 0.079 0.000 1.090 359 V CA -0.769 61.571 62.300 0.066 0.000 0.930 359 V CB 2.194 34.066 31.823 0.081 0.000 1.014 359 V HN 1.036 nan 8.190 nan 0.000 0.425 360 S N 5.114 120.903 115.700 0.148 0.000 2.573 360 S HA 0.029 4.500 4.470 0.002 0.000 0.297 360 S C -1.644 173.011 174.600 0.091 0.000 1.280 360 S CA -0.277 58.007 58.200 0.139 0.000 1.061 360 S CB 0.463 63.812 63.200 0.248 0.000 0.812 360 S HN 0.701 nan 8.310 nan 0.000 0.500 361 P HA -0.184 nan 4.420 nan 0.000 0.217 361 P C 1.183 178.499 177.300 0.027 0.000 1.148 361 P CA 1.148 64.263 63.100 0.025 0.000 0.828 361 P CB -0.003 31.707 31.700 0.017 0.000 0.783 362 Q N -1.065 118.765 119.800 0.050 0.000 2.378 362 Q HA 0.137 4.478 4.340 0.002 0.000 0.205 362 Q C 1.492 177.488 176.000 -0.006 0.000 0.954 362 Q CA 1.232 57.054 55.803 0.031 0.000 0.901 362 Q CB -0.487 28.284 28.738 0.056 0.000 0.981 362 Q HN 0.108 nan 8.270 nan 0.000 0.483 363 A N -0.009 122.821 122.820 0.016 0.000 2.564 363 A HA 0.194 4.515 4.320 0.002 0.000 0.279 363 A C 0.074 177.624 177.584 -0.057 0.000 1.232 363 A CA -0.462 51.546 52.037 -0.048 0.000 0.950 363 A CB 0.282 19.294 19.000 0.020 0.000 1.138 363 A HN 0.255 nan 8.150 nan 0.000 0.526 364 Q N 0.212 119.994 119.800 -0.030 0.000 2.368 364 Q HA 0.258 4.599 4.340 0.002 0.000 0.237 364 Q C -0.199 175.755 176.000 -0.077 0.000 0.987 364 Q CA 0.229 56.011 55.803 -0.035 0.000 0.896 364 Q CB 0.393 29.117 28.738 -0.022 0.000 1.241 364 Q HN 0.423 nan 8.270 nan 0.000 0.485 365 D N 0.379 120.749 120.400 -0.051 0.000 3.077 365 D HA -0.151 4.490 4.640 0.002 0.000 0.212 365 D C 0.184 176.426 176.300 -0.097 0.000 1.125 365 D CA 1.172 55.147 54.000 -0.041 0.000 0.970 365 D CB -1.113 39.665 40.800 -0.036 0.000 1.110 365 D HN 0.768 nan 8.370 nan 0.000 0.419 366 G N -0.812 107.869 108.800 -0.198 0.000 3.453 366 G HA2 0.445 4.406 3.960 0.002 0.000 0.263 366 G HA3 0.445 4.406 3.960 0.002 0.000 0.263 366 G C 1.220 175.970 174.900 -0.250 0.000 1.060 366 G CA 0.775 45.698 45.100 -0.295 0.000 0.793 366 G HN 0.775 nan 8.290 nan 0.000 0.532 367 G N -0.280 108.475 108.800 -0.074 0.000 2.176 367 G HA2 -0.347 3.614 3.960 0.002 0.000 0.232 367 G HA3 -0.347 3.614 3.960 0.002 0.000 0.232 367 G C 1.056 176.090 174.900 0.224 0.000 0.986 367 G CA 0.444 45.584 45.100 0.067 0.000 0.643 367 G HN 0.464 nan 8.290 nan 0.000 0.522 368 Y N 0.648 120.994 120.300 0.077 0.000 2.128 368 Y HA -0.088 4.463 4.550 0.002 0.000 0.284 368 Y C 3.145 179.111 175.900 0.110 0.000 1.154 368 Y CA 0.890 59.038 58.100 0.080 0.000 1.149 368 Y CB -0.355 38.138 38.460 0.056 0.000 0.976 368 Y HN 0.353 nan 8.280 nan 0.000 0.505 369 G N 0.277 109.246 108.800 0.280 0.000 2.553 369 G HA2 -0.403 3.558 3.960 0.002 0.000 0.218 369 G HA3 -0.403 3.558 3.960 0.002 0.000 0.218 369 G C 1.299 176.500 174.900 0.501 0.000 1.195 369 G CA 1.603 46.835 45.100 0.221 0.000 0.779 369 G HN 0.389 nan 8.290 nan 0.000 0.577 370 E N 0.018 120.536 120.200 0.530 0.000 2.118 370 E HA -0.081 4.271 4.350 0.002 0.000 0.195 370 E C 2.656 179.420 176.600 0.273 0.000 0.992 370 E CA 0.965 57.575 56.400 0.349 0.000 0.804 370 E CB -0.069 29.738 29.700 0.178 0.000 0.741 370 E HN 0.438 nan 8.360 nan 0.000 0.458 371 R N -0.669 119.984 120.500 0.256 0.000 2.153 371 R HA 0.048 4.389 4.340 0.002 0.000 0.218 371 R C 2.229 178.656 176.300 0.213 0.000 1.072 371 R CA 0.739 56.964 56.100 0.208 0.000 0.990 371 R CB -0.034 30.381 30.300 0.192 0.000 0.889 371 R HN 0.217 nan 8.270 nan 0.000 0.452 372 L N -0.046 121.309 121.223 0.219 0.000 2.072 372 L HA -0.116 4.225 4.340 0.002 0.000 0.205 372 L C 2.134 179.166 176.870 0.271 0.000 1.079 372 L CA 0.530 55.490 54.840 0.200 0.000 0.752 372 L CB -0.330 41.815 42.059 0.144 0.000 0.906 372 L HN 0.194 nan 8.230 nan 0.000 0.436 373 L N 0.311 121.730 121.223 0.326 0.000 2.017 373 L HA -0.150 4.191 4.340 0.002 0.000 0.208 373 L C 2.634 179.671 176.870 0.278 0.000 1.073 373 L CA 2.091 57.148 54.840 0.362 0.000 0.745 373 L CB -0.814 41.523 42.059 0.463 0.000 0.894 373 L HN 0.138 nan 8.230 nan 0.000 0.432 374 A N -1.106 121.855 122.820 0.236 0.000 1.917 374 A HA -0.354 3.968 4.320 0.002 0.000 0.219 374 A C 2.318 180.004 177.584 0.171 0.000 1.182 374 A CA 2.130 54.273 52.037 0.176 0.000 0.633 374 A CB -1.219 17.873 19.000 0.154 0.000 0.819 374 A HN 0.796 nan 8.150 nan 0.000 0.448 375 H N 0.240 119.377 119.070 0.112 0.000 2.299 375 H HA -0.088 4.470 4.556 0.004 0.000 0.302 375 H C 1.826 177.205 175.328 0.085 0.000 1.078 375 H CA 1.994 58.094 56.048 0.087 0.000 1.323 375 H CB -0.345 29.466 29.762 0.081 0.000 1.381 375 H HN 0.518 nan 8.280 nan 0.000 0.498 376 I N 0.264 120.939 120.570 0.175 0.000 2.454 376 I HA -0.134 4.038 4.170 0.002 0.000 0.254 376 I C 2.095 178.243 176.117 0.050 0.000 1.156 376 I CA 1.568 62.920 61.300 0.087 0.000 1.433 376 I CB -0.629 37.454 38.000 0.140 0.000 1.082 376 I HN 0.474 nan 8.210 nan 0.000 0.432 377 I N 0.307 120.927 120.570 0.084 0.000 2.252 377 I HA -0.146 4.025 4.170 0.002 0.000 0.245 377 I C 1.821 177.942 176.117 0.006 0.000 1.102 377 I CA 1.524 62.861 61.300 0.061 0.000 1.385 377 I CB -1.196 36.850 38.000 0.077 0.000 1.064 377 I HN 0.093 nan 8.210 nan 0.000 0.414 378 D N 1.405 121.791 120.400 -0.023 0.000 2.144 378 D HA -0.229 4.412 4.640 0.002 0.000 0.199 378 D C 2.045 178.292 176.300 -0.088 0.000 0.984 378 D CA 1.583 55.551 54.000 -0.053 0.000 0.834 378 D CB -0.220 40.537 40.800 -0.071 0.000 0.955 378 D HN 0.548 nan 8.370 nan 0.000 0.465 379 K N 0.801 121.112 120.400 -0.148 0.000 2.026 379 K HA -0.099 4.222 4.320 0.002 0.000 0.208 379 K C 2.060 178.629 176.600 -0.051 0.000 1.048 379 K CA 1.253 57.463 56.287 -0.128 0.000 0.929 379 K CB -0.007 32.396 32.500 -0.162 0.000 0.713 379 K HN -0.005 nan 8.250 nan 0.000 0.439 380 A N 1.259 124.066 122.820 -0.022 0.000 1.933 380 A HA -0.170 4.152 4.320 0.002 0.000 0.218 380 A C 2.128 179.713 177.584 0.001 0.000 1.175 380 A CA 1.545 53.584 52.037 0.004 0.000 0.628 380 A CB -0.520 18.499 19.000 0.031 0.000 0.814 380 A HN 0.372 nan 8.150 nan 0.000 0.444 381 R N -0.667 119.830 120.500 -0.006 0.000 2.081 381 R HA -0.095 4.246 4.340 0.002 0.000 0.235 381 R C 2.101 178.399 176.300 -0.005 0.000 1.131 381 R CA 1.386 57.484 56.100 -0.004 0.000 0.960 381 R CB -0.549 29.750 30.300 -0.002 0.000 0.856 381 R HN 0.465 nan 8.270 nan 0.000 0.436 382 G N 0.634 109.426 108.800 -0.013 0.000 2.598 382 G HA2 -0.079 3.883 3.960 0.002 0.000 0.215 382 G HA3 -0.079 3.883 3.960 0.002 0.000 0.215 382 G C 1.146 176.041 174.900 -0.007 0.000 1.131 382 G CA 0.586 45.679 45.100 -0.012 0.000 0.785 382 G HN 0.530 nan 8.290 nan 0.000 0.539 383 I N -4.227 116.339 120.570 -0.006 0.000 3.936 383 I HA 0.588 4.759 4.170 0.002 0.000 0.330 383 I C 1.186 177.306 176.117 0.005 0.000 1.509 383 I CA 0.091 61.391 61.300 -0.001 0.000 1.126 383 I CB 0.501 38.498 38.000 -0.005 0.000 1.115 383 I HN 0.044 nan 8.210 nan 0.000 0.424 384 G N 1.952 110.756 108.800 0.006 0.000 2.157 384 G HA2 -0.236 3.726 3.960 0.002 0.000 0.248 384 G HA3 -0.236 3.726 3.960 0.002 0.000 0.248 384 G C 0.070 174.978 174.900 0.013 0.000 0.979 384 G CA 0.035 45.140 45.100 0.009 0.000 0.650 384 G HN 0.454 nan 8.290 nan 0.000 0.529 385 I N 2.095 122.676 120.570 0.018 0.000 2.471 385 I HA 0.337 4.509 4.170 0.002 0.000 0.286 385 I C 1.520 177.638 176.117 0.002 0.000 1.079 385 I CA 0.694 62.012 61.300 0.030 0.000 1.398 385 I CB 1.448 39.480 38.000 0.053 0.000 1.403 385 I HN 0.266 nan 8.210 nan 0.000 0.530 386 S N 5.764 121.457 115.700 -0.011 0.000 2.603 386 S HA 0.347 4.818 4.470 0.002 0.000 0.232 386 S C 0.508 175.044 174.600 -0.107 0.000 1.016 386 S CA -0.536 57.622 58.200 -0.070 0.000 0.976 386 S CB 0.317 63.464 63.200 -0.089 0.000 0.921 386 S HN 0.629 nan 8.310 nan 0.000 0.516 387 R N 1.025 121.491 120.500 -0.057 0.000 2.539 387 R HA 0.384 4.726 4.340 0.002 0.000 0.295 387 R C -1.837 174.426 176.300 -0.062 0.000 1.138 387 R CA -0.317 55.706 56.100 -0.129 0.000 0.936 387 R CB 1.563 31.820 30.300 -0.070 0.000 1.182 387 R HN 0.289 nan 8.270 nan 0.000 0.459 388 L N 4.703 125.836 121.223 -0.150 0.000 2.257 388 L HA 0.477 4.818 4.340 0.002 0.000 0.290 388 L C -0.818 176.028 176.870 -0.041 0.000 1.044 388 L CA -0.438 54.414 54.840 0.019 0.000 0.810 388 L CB 0.538 42.623 42.059 0.044 0.000 1.193 388 L HN 0.470 nan 8.230 nan 0.000 0.425 389 F N 2.991 123.020 119.950 0.131 0.000 2.377 389 F HA 0.570 5.098 4.527 0.001 0.000 0.328 389 F C 0.624 176.483 175.800 0.098 0.000 1.094 389 F CA -0.398 57.670 58.000 0.114 0.000 1.093 389 F CB 1.578 40.590 39.000 0.020 0.000 1.214 389 F HN 0.468 nan 8.300 nan 0.000 0.518 390 A N 3.073 125.960 122.820 0.113 0.000 2.374 390 A HA 0.781 5.102 4.320 0.002 0.000 0.305 390 A C -1.665 175.803 177.584 -0.193 0.000 1.053 390 A CA -0.573 51.295 52.037 -0.280 0.000 0.726 390 A CB 0.976 19.265 19.000 -1.184 0.000 1.229 390 A HN 0.639 nan 8.150 nan 0.000 0.431 391 L N 2.138 123.296 121.223 -0.108 0.000 2.318 391 L HA 0.662 5.003 4.340 0.002 0.000 0.277 391 L C 0.323 177.198 176.870 0.009 0.000 1.008 391 L CA 0.190 55.041 54.840 0.018 0.000 0.846 391 L CB 1.589 43.714 42.059 0.111 0.000 1.220 391 L HN 0.683 nan 8.230 nan 0.000 0.423 392 S N 0.893 116.614 115.700 0.034 0.000 2.549 392 S HA 0.466 4.937 4.470 0.002 0.000 0.280 392 S C 0.450 175.058 174.600 0.013 0.000 1.109 392 S CA -0.089 58.138 58.200 0.046 0.000 0.905 392 S CB 1.919 65.190 63.200 0.119 0.000 1.081 392 S HN 0.595 nan 8.310 nan 0.000 0.477 393 T N 1.874 116.418 114.554 -0.017 0.000 3.033 393 T HA 0.269 4.620 4.350 0.002 0.000 0.248 393 T C 0.632 175.259 174.700 -0.123 0.000 1.040 393 T CA 0.637 62.683 62.100 -0.090 0.000 1.133 393 T CB -0.307 68.532 68.868 -0.047 0.000 0.895 393 T HN 0.689 nan 8.240 nan 0.000 0.465 394 N N 0.068 118.741 118.700 -0.045 0.000 2.184 394 N HA 0.151 4.892 4.740 0.002 0.000 0.234 394 N C -0.099 175.424 175.510 0.022 0.000 1.282 394 N CA 0.183 53.217 53.050 -0.027 0.000 0.877 394 N CB 1.453 39.927 38.487 -0.022 0.000 1.184 394 N HN 0.257 nan 8.380 nan 0.000 0.510 395 T N -1.384 113.214 114.554 0.073 0.000 3.209 395 T HA 0.155 4.506 4.350 0.002 0.000 0.295 395 T C 1.686 176.555 174.700 0.281 0.000 0.977 395 T CA 0.034 62.217 62.100 0.139 0.000 0.922 395 T CB 0.930 69.860 68.868 0.103 0.000 1.152 395 T HN 0.172 nan 8.240 nan 0.000 0.527 396 G N 3.166 112.124 108.800 0.262 0.000 2.624 396 G HA2 -0.356 3.605 3.960 0.002 0.000 0.221 396 G HA3 -0.356 3.605 3.960 0.002 0.000 0.221 396 G C 1.321 176.406 174.900 0.308 0.000 1.169 396 G CA 1.744 47.041 45.100 0.329 0.000 0.771 396 G HN 0.591 nan 8.290 nan 0.000 0.598 397 E N -0.672 119.663 120.200 0.224 0.000 2.204 397 E HA -0.116 4.236 4.350 0.002 0.000 0.194 397 E C 1.880 178.565 176.600 0.140 0.000 0.989 397 E CA 0.848 57.347 56.400 0.166 0.000 0.824 397 E CB -0.631 29.141 29.700 0.120 0.000 0.756 397 E HN 0.729 nan 8.360 nan 0.000 0.477 398 W N 0.504 121.770 121.300 -0.056 0.000 2.325 398 W HA -0.165 4.496 4.660 0.001 0.000 0.299 398 W C 1.303 177.651 176.519 -0.284 0.000 1.215 398 W CA 1.663 58.878 57.345 -0.217 0.000 1.244 398 W CB -0.214 29.021 29.460 -0.374 0.000 1.140 398 W HN 0.050 nan 8.180 nan 0.000 0.523 399 F N -0.368 119.648 119.950 0.111 0.000 2.219 399 F HA 0.024 4.552 4.527 0.002 0.000 0.294 399 F C 2.570 178.412 175.800 0.070 0.000 1.086 399 F CA 1.198 59.117 58.000 -0.134 0.000 1.330 399 F CB -1.282 37.423 39.000 -0.491 0.000 1.047 399 F HN -0.101 nan 8.300 nan 0.000 0.495 400 A N 0.121 123.098 122.820 0.261 0.000 1.927 400 A HA -0.270 4.051 4.320 0.002 0.000 0.220 400 A C 1.917 179.568 177.584 0.111 0.000 1.185 400 A CA 2.127 54.282 52.037 0.196 0.000 0.639 400 A CB -0.822 18.264 19.000 0.142 0.000 0.820 400 A HN 0.447 nan 8.150 nan 0.000 0.451 401 E N -1.490 118.721 120.200 0.018 0.000 2.502 401 E HA 0.054 4.405 4.350 0.002 0.000 0.194 401 E C 0.567 177.102 176.600 -0.108 0.000 1.062 401 E CA 0.126 56.487 56.400 -0.065 0.000 0.867 401 E CB 0.125 29.749 29.700 -0.126 0.000 0.888 401 E HN 0.456 nan 8.360 nan 0.000 0.510 402 R N -1.024 119.446 120.500 -0.049 0.000 2.734 402 R HA 0.199 4.540 4.340 0.002 0.000 0.395 402 R C 0.075 176.470 176.300 0.158 0.000 1.096 402 R CA 0.262 56.337 56.100 -0.042 0.000 1.071 402 R CB 1.209 31.351 30.300 -0.264 0.000 1.348 402 R HN 0.166 nan 8.270 nan 0.000 0.600 403 G N 0.121 108.987 108.800 0.110 0.000 2.157 403 G HA2 -0.290 3.671 3.960 0.002 0.000 0.248 403 G HA3 -0.290 3.671 3.960 0.002 0.000 0.248 403 G C -0.120 174.737 174.900 -0.072 0.000 0.979 403 G CA -0.396 44.706 45.100 0.004 0.000 0.650 403 G HN 0.275 nan 8.290 nan 0.000 0.529 404 F N 1.223 121.194 119.950 0.035 0.000 2.408 404 F HA 0.615 5.144 4.527 0.003 0.000 0.344 404 F C 0.816 176.622 175.800 0.011 0.000 1.112 404 F CA -0.567 57.453 58.000 0.033 0.000 1.096 404 F CB 1.390 40.462 39.000 0.121 0.000 1.129 404 F HN 0.080 nan 8.300 nan 0.000 0.486 405 Q N 0.920 120.769 119.800 0.082 0.000 2.235 405 Q HA 0.314 4.655 4.340 0.002 0.000 0.256 405 Q C -0.011 176.019 176.000 0.050 0.000 0.951 405 Q CA -0.879 54.950 55.803 0.045 0.000 0.890 405 Q CB 1.636 30.363 28.738 -0.018 0.000 1.279 405 Q HN 0.587 nan 8.270 nan 0.000 0.444 406 T N 0.532 115.109 114.554 0.039 0.000 2.946 406 T HA 0.386 4.737 4.350 0.002 0.000 0.311 406 T C -0.476 174.227 174.700 0.005 0.000 1.063 406 T CA 0.374 62.488 62.100 0.023 0.000 1.139 406 T CB 0.173 69.038 68.868 -0.006 0.000 0.994 406 T HN 0.653 nan 8.240 nan 0.000 0.547 407 A N 3.424 126.251 122.820 0.013 0.000 2.973 407 A HA 0.884 5.206 4.320 0.002 0.000 0.267 407 A C -0.482 177.099 177.584 -0.005 0.000 1.210 407 A CA -0.600 51.447 52.037 0.016 0.000 0.749 407 A CB 1.319 20.357 19.000 0.064 0.000 1.373 407 A HN 0.800 nan 8.150 nan 0.000 0.585 408 S N -1.651 114.042 115.700 -0.011 0.000 2.625 408 S HA 0.350 4.822 4.470 0.002 0.000 0.271 408 S C 0.388 174.906 174.600 -0.137 0.000 1.161 408 S CA -0.381 57.778 58.200 -0.069 0.000 0.820 408 S CB 1.536 64.710 63.200 -0.043 0.000 1.137 408 S HN 0.651 nan 8.310 nan 0.000 0.470 409 E N 0.991 121.069 120.200 -0.203 0.000 2.086 409 E HA -0.229 4.122 4.350 0.002 0.000 0.200 409 E C 0.446 176.941 176.600 -0.175 0.000 1.012 409 E CA 1.622 57.858 56.400 -0.273 0.000 0.812 409 E CB -0.086 29.525 29.700 -0.150 0.000 0.743 409 E HN 0.480 nan 8.360 nan 0.000 0.453 410 D N 0.203 120.543 120.400 -0.101 0.000 2.378 410 D HA -0.100 4.541 4.640 0.002 0.000 0.222 410 D C 1.011 177.266 176.300 -0.075 0.000 0.980 410 D CA 0.737 54.691 54.000 -0.076 0.000 0.907 410 D CB -0.062 40.712 40.800 -0.043 0.000 0.899 410 D HN 0.332 nan 8.370 nan 0.000 0.527 411 E N -0.231 119.930 120.200 -0.065 0.000 2.474 411 E HA 0.123 4.474 4.350 0.002 0.000 0.194 411 E C 0.546 177.081 176.600 -0.108 0.000 1.041 411 E CA -0.158 56.242 56.400 0.000 0.000 0.874 411 E CB 0.680 30.446 29.700 0.111 0.000 0.914 411 E HN 0.214 nan 8.360 nan 0.000 0.498 412 L N 1.667 122.705 121.223 -0.308 0.000 2.439 412 L HA 0.252 4.593 4.340 0.002 0.000 0.261 412 L C -2.160 174.366 176.870 -0.573 0.000 1.153 412 L CA -2.239 52.185 54.840 -0.693 0.000 0.808 412 L CB 0.213 41.923 42.059 -0.581 0.000 1.126 412 L HN -0.234 nan 8.230 nan 0.000 0.460 413 P HA -0.049 nan 4.420 nan 0.000 0.264 413 P C 0.330 177.403 177.300 -0.377 0.000 1.183 413 P CA 0.172 62.933 63.100 -0.566 0.000 0.763 413 P CB 0.543 31.664 31.700 -0.964 0.000 0.807 414 E N 2.052 122.130 120.200 -0.205 0.000 2.113 414 E HA -0.319 4.032 4.350 0.002 0.000 0.210 414 E C 1.492 178.038 176.600 -0.090 0.000 1.040 414 E CA 2.633 58.961 56.400 -0.120 0.000 0.847 414 E CB -0.270 29.393 29.700 -0.062 0.000 0.755 414 E HN 0.629 nan 8.360 nan 0.000 0.459 415 T N -1.437 113.084 114.554 -0.055 0.000 2.833 415 T HA -0.169 4.183 4.350 0.002 0.000 0.269 415 T C 1.892 176.600 174.700 0.013 0.000 1.054 415 T CA 1.344 63.455 62.100 0.017 0.000 1.135 415 T CB -0.252 68.677 68.868 0.101 0.000 0.869 415 T HN 0.036 nan 8.240 nan 0.000 0.466 416 R N 1.189 121.632 120.500 -0.096 0.000 2.193 416 R HA 0.228 4.569 4.340 0.002 0.000 0.213 416 R C 2.556 178.821 176.300 -0.058 0.000 1.055 416 R CA 1.004 57.055 56.100 -0.082 0.000 0.995 416 R CB -0.458 29.624 30.300 -0.363 0.000 0.893 416 R HN 0.543 nan 8.270 nan 0.000 0.459 417 R N -0.065 120.370 120.500 -0.108 0.000 2.090 417 R HA -0.039 4.303 4.340 0.002 0.000 0.228 417 R C 1.530 177.862 176.300 0.054 0.000 1.110 417 R CA 1.004 57.070 56.100 -0.057 0.000 0.973 417 R CB -0.035 30.202 30.300 -0.105 0.000 0.869 417 R HN -0.067 nan 8.270 nan 0.000 0.440 418 K N 1.218 121.636 120.400 0.029 0.000 1.987 418 K HA -0.156 4.166 4.320 0.002 0.000 0.216 418 K C 1.616 178.258 176.600 0.071 0.000 1.051 418 K CA 2.008 58.323 56.287 0.047 0.000 0.942 418 K CB -0.571 31.951 32.500 0.035 0.000 0.722 418 K HN 0.277 nan 8.250 nan 0.000 0.444 419 D N -0.746 119.704 120.400 0.082 0.000 2.178 419 D HA -0.161 4.480 4.640 0.002 0.000 0.201 419 D C 1.872 178.223 176.300 0.086 0.000 0.980 419 D CA 0.708 54.757 54.000 0.082 0.000 0.842 419 D CB -0.307 40.557 40.800 0.107 0.000 0.948 419 D HN 0.255 nan 8.370 nan 0.000 0.472 420 Y N 1.832 122.131 120.300 -0.002 0.000 2.145 420 Y HA -0.188 4.363 4.550 0.002 0.000 0.286 420 Y C 2.340 178.241 175.900 0.001 0.000 1.145 420 Y CA 1.665 59.762 58.100 -0.004 0.000 1.148 420 Y CB -0.027 38.420 38.460 -0.021 0.000 0.981 420 Y HN -0.199 nan 8.280 nan 0.000 0.507 421 R N -0.319 120.243 120.500 0.103 0.000 2.096 421 R HA -0.135 4.207 4.340 0.002 0.000 0.235 421 R C 2.326 178.590 176.300 -0.059 0.000 1.127 421 R CA 1.771 57.880 56.100 0.016 0.000 0.968 421 R CB -0.376 29.969 30.300 0.075 0.000 0.861 421 R HN 0.490 nan 8.270 nan 0.000 0.440 422 S N -1.223 114.457 115.700 -0.034 0.000 2.524 422 S HA 0.093 4.564 4.470 0.002 0.000 0.215 422 S C 1.114 175.683 174.600 -0.051 0.000 0.986 422 S CA -0.072 58.109 58.200 -0.032 0.000 0.911 422 S CB 0.080 63.277 63.200 -0.005 0.000 0.805 422 S HN 0.301 nan 8.310 nan 0.000 0.501 423 N N 1.407 120.060 118.700 -0.078 0.000 2.409 423 N HA 0.216 4.957 4.740 0.002 0.000 0.179 423 N C 1.470 176.913 175.510 -0.112 0.000 1.032 423 N CA 0.575 53.575 53.050 -0.083 0.000 0.898 423 N CB -0.117 38.325 38.487 -0.076 0.000 0.971 423 N HN 0.610 nan 8.380 nan 0.000 0.441 424 G N 1.183 109.883 108.800 -0.166 0.000 2.320 424 G HA2 -0.348 3.614 3.960 0.002 0.000 0.242 424 G HA3 -0.348 3.614 3.960 0.002 0.000 0.242 424 G C 0.178 174.973 174.900 -0.175 0.000 1.033 424 G CA 0.014 45.026 45.100 -0.147 0.000 0.620 424 G HN 0.275 nan 8.290 nan 0.000 0.517 425 R N 0.524 120.913 120.500 -0.185 0.000 2.734 425 R HA 0.359 4.700 4.340 0.002 0.000 0.266 425 R C 0.498 176.655 176.300 -0.238 0.000 1.044 425 R CA 0.592 56.603 56.100 -0.150 0.000 1.128 425 R CB 0.167 30.404 30.300 -0.104 0.000 1.010 425 R HN 0.312 nan 8.270 nan 0.000 0.461 426 N N 0.474 119.107 118.700 -0.112 0.000 2.541 426 N HA -0.013 4.728 4.740 0.002 0.000 0.297 426 N C -0.910 174.664 175.510 0.107 0.000 1.503 426 N CA -0.373 52.644 53.050 -0.054 0.000 0.919 426 N CB 0.362 38.854 38.487 0.008 0.000 1.305 426 N HN 0.609 nan 8.380 nan 0.000 0.501 427 S N -0.596 115.159 115.700 0.092 0.000 2.572 427 S HA 0.016 4.488 4.470 0.002 0.000 0.267 427 S C 0.152 174.960 174.600 0.348 0.000 1.361 427 S CA -0.172 58.123 58.200 0.158 0.000 1.009 427 S CB 0.156 63.436 63.200 0.134 0.000 0.888 427 S HN 0.453 nan 8.310 nan 0.000 0.553 428 H N 0.253 119.413 119.070 0.149 0.000 2.610 428 H HA 0.482 5.039 4.556 0.002 0.000 0.336 428 H C 0.092 175.469 175.328 0.082 0.000 1.087 428 H CA -0.743 55.373 56.048 0.113 0.000 1.405 428 H CB 0.845 30.661 29.762 0.090 0.000 1.460 428 H HN 0.637 nan 8.280 nan 0.000 0.538 429 I N 2.699 123.366 120.570 0.162 0.000 2.377 429 I HA 0.398 4.569 4.170 0.002 0.000 0.293 429 I C -1.613 174.563 176.117 0.100 0.000 0.987 429 I CA -0.275 61.080 61.300 0.091 0.000 1.185 429 I CB 0.778 38.768 38.000 -0.018 0.000 1.341 429 I HN 0.370 nan 8.210 nan 0.000 0.455 430 L N 6.828 128.117 121.223 0.111 0.000 2.371 430 L HA 0.843 5.184 4.340 0.002 0.000 0.262 430 L C -0.915 176.019 176.870 0.105 0.000 1.006 430 L CA -0.860 54.058 54.840 0.130 0.000 0.818 430 L CB 2.228 44.392 42.059 0.175 0.000 1.354 430 L HN 0.517 nan 8.230 nan 0.000 0.415 431 V N 0.094 119.991 119.914 -0.029 0.000 2.876 431 V HA 0.670 4.791 4.120 0.002 0.000 0.312 431 V C -0.698 175.178 176.094 -0.363 0.000 1.085 431 V CA -0.844 61.235 62.300 -0.369 0.000 0.945 431 V CB 1.920 33.322 31.823 -0.701 0.000 1.017 431 V HN 0.757 nan 8.190 nan 0.000 0.428 432 R N 2.082 122.189 120.500 -0.655 0.000 2.534 432 R HA 0.583 4.924 4.340 0.002 0.000 0.301 432 R C -0.534 175.497 176.300 -0.447 0.000 0.961 432 R CA -0.710 54.959 56.100 -0.718 0.000 0.871 432 R CB 1.560 31.038 30.300 -1.370 0.000 1.170 432 R HN 0.820 nan 8.270 nan 0.000 0.446 433 R N 4.484 124.789 120.500 -0.325 0.000 2.390 433 R HA 0.316 4.657 4.340 0.002 0.000 0.291 433 R C -0.554 175.604 176.300 -0.237 0.000 1.070 433 R CA -0.240 55.690 56.100 -0.283 0.000 1.014 433 R CB 0.658 30.789 30.300 -0.281 0.000 1.007 433 R HN 0.416 nan 8.270 nan 0.000 0.466 434 L N 2.776 123.863 121.223 -0.227 0.000 2.365 434 L HA 0.507 4.848 4.340 0.002 0.000 0.273 434 L C 0.419 177.208 176.870 -0.134 0.000 1.000 434 L CA -0.919 53.853 54.840 -0.113 0.000 0.819 434 L CB 1.611 43.628 42.059 -0.069 0.000 1.284 434 L HN 0.552 nan 8.230 nan 0.000 0.418 435 H N 1.167 120.211 119.070 -0.043 0.000 3.164 435 H HA 0.522 5.078 4.556 0.001 0.000 0.252 435 H C -0.147 175.168 175.328 -0.021 0.000 1.619 435 H CA -1.098 54.931 56.048 -0.031 0.000 1.642 435 H CB 0.914 30.659 29.762 -0.030 0.000 1.612 435 H HN 0.412 nan 8.280 nan 0.000 0.951 436 R N 0.000 120.588 120.500 0.147 0.000 2.786 436 R HA 0.000 4.341 4.340 0.002 0.000 0.208 436 R CA 0.000 56.140 56.100 0.066 0.000 0.921 436 R CB 0.000 30.329 30.300 0.049 0.000 0.687 436 R HN 0.000 nan 8.270 nan 0.000 0.535