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 3d2p_1_A DATA FIRST_RESID 5 DATA SEQUENCE DSFVAHFREA APYIRQMRGT TLVAGIDGRL LEGGTLNKLA ADIGLLSQLG DATA SEQUENCE IRLVLIHGAY HFLDRLAAAQ GRTPHYCRGL RVTDETSLGQ AQQFAGTVRS DATA SEQUENCE RFEAALCGSV SGFARAPSVP 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 RPLXXXXILL HRSREYLENH ISEFSILEHD GNLYGCAALK TFAEADCGEI DATA SEQUENCE ACLAVSPQAQ DGGYGERLLA HIIDKARGIG ISRLFALSTN TGEWFAERGF DATA SEQUENCE QTASEDELPE TRRKDYRXXX XNSHILVRRL 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 0.000 176.204 176.300 -0.160 0.000 2.045 5 D CA 0.000 53.931 54.000 -0.114 0.000 0.868 5 D CB 0.000 40.609 40.800 -0.318 0.000 0.688 6 S N 0.095 115.686 115.700 -0.181 0.000 2.603 6 S HA 0.235 4.706 4.470 0.001 0.000 0.268 6 S C 1.419 176.008 174.600 -0.018 0.000 1.317 6 S CA -0.533 57.646 58.200 -0.036 0.000 1.012 6 S CB 0.672 63.871 63.200 -0.002 0.000 0.926 6 S HN 0.460 nan 8.310 nan 0.000 0.539 7 F N 1.875 121.844 119.950 0.032 0.000 2.091 7 F HA -0.117 4.410 4.527 0.001 0.000 0.299 7 F C 2.060 177.934 175.800 0.123 0.000 1.103 7 F CA 1.887 59.955 58.000 0.113 0.000 1.228 7 F CB -0.573 38.477 39.000 0.083 0.000 0.984 7 F HN 0.421 nan 8.300 nan 0.000 0.477 8 V N 0.157 120.162 119.914 0.151 0.000 2.515 8 V HA -0.248 3.873 4.120 0.001 0.000 0.250 8 V C 2.614 178.722 176.094 0.023 0.000 1.058 8 V CA 1.505 63.864 62.300 0.099 0.000 1.064 8 V CB -1.350 30.550 31.823 0.129 0.000 0.675 8 V HN 0.492 nan 8.190 nan 0.000 0.461 9 A N -0.754 122.034 122.820 -0.054 0.000 1.898 9 A HA -0.226 4.094 4.320 0.001 0.000 0.216 9 A C 1.995 179.544 177.584 -0.059 0.000 1.181 9 A CA 1.871 53.857 52.037 -0.086 0.000 0.620 9 A CB -0.776 18.120 19.000 -0.174 0.000 0.819 9 A HN 0.690 nan 8.150 nan 0.000 0.442 10 H N -2.770 116.268 119.070 -0.053 0.000 2.357 10 H HA -0.080 4.476 4.556 0.001 0.000 0.301 10 H C 1.882 177.116 175.328 -0.157 0.000 1.082 10 H CA 1.476 57.465 56.048 -0.099 0.000 1.342 10 H CB -0.153 29.536 29.762 -0.122 0.000 1.389 10 H HN 0.564 nan 8.280 nan 0.000 0.511 11 F N 1.602 121.381 119.950 -0.287 0.000 2.134 11 F HA -0.164 4.364 4.527 0.001 0.000 0.299 11 F C 2.298 178.043 175.800 -0.092 0.000 1.097 11 F CA 1.060 58.889 58.000 -0.286 0.000 1.264 11 F CB 0.096 38.848 39.000 -0.414 0.000 1.001 11 F HN -0.067 nan 8.300 nan 0.000 0.479 12 R N 0.372 120.920 120.500 0.081 0.000 2.127 12 R HA -0.211 4.130 4.340 0.001 0.000 0.238 12 R C 2.148 178.445 176.300 -0.005 0.000 1.134 12 R CA 1.731 57.863 56.100 0.054 0.000 0.975 12 R CB -0.854 29.493 30.300 0.077 0.000 0.865 12 R HN 0.522 nan 8.270 nan 0.000 0.447 13 E N 0.095 120.311 120.200 0.026 0.000 2.230 13 E HA -0.013 4.338 4.350 0.001 0.000 0.192 13 E C 1.644 178.327 176.600 0.138 0.000 0.987 13 E CA 0.686 57.144 56.400 0.096 0.000 0.841 13 E CB 0.135 29.927 29.700 0.153 0.000 0.783 13 E HN 0.246 nan 8.360 nan 0.000 0.481 14 A N 1.006 123.833 122.820 0.013 0.000 1.975 14 A HA 0.222 4.543 4.320 0.001 0.000 0.215 14 A C 2.329 179.886 177.584 -0.045 0.000 1.170 14 A CA 1.014 53.072 52.037 0.035 0.000 0.656 14 A CB -0.405 18.501 19.000 -0.158 0.000 0.821 14 A HN 0.368 nan 8.150 nan 0.000 0.449 15 A N 0.699 123.332 122.820 -0.312 0.000 1.877 15 A HA 0.006 4.326 4.320 0.001 0.000 0.216 15 A C 0.202 177.716 177.584 -0.116 0.000 1.186 15 A CA 1.734 53.558 52.037 -0.355 0.000 0.620 15 A CB -1.682 17.033 19.000 -0.475 0.000 0.822 15 A HN 0.406 nan 8.150 nan 0.000 0.443 16 P HA -0.192 nan 4.420 nan 0.000 0.216 16 P C 0.858 178.088 177.300 -0.116 0.000 1.154 16 P CA 1.421 64.427 63.100 -0.157 0.000 0.865 16 P CB -0.203 31.314 31.700 -0.304 0.000 0.789 17 Y N -1.768 118.566 120.300 0.056 0.000 2.395 17 Y HA -0.023 4.528 4.550 0.001 0.000 0.293 17 Y C 2.286 178.290 175.900 0.175 0.000 1.123 17 Y CA 0.275 58.424 58.100 0.083 0.000 1.227 17 Y CB -0.649 37.864 38.460 0.088 0.000 1.012 17 Y HN -0.126 nan 8.280 nan 0.000 0.552 18 I N -0.254 120.544 120.570 0.380 0.000 2.179 18 I HA -0.332 3.838 4.170 0.001 0.000 0.242 18 I C 2.762 178.966 176.117 0.145 0.000 1.088 18 I CA 1.290 62.759 61.300 0.282 0.000 1.357 18 I CB -0.335 37.705 38.000 0.066 0.000 1.051 18 I HN 0.127 nan 8.210 nan 0.000 0.409 19 R N 0.864 121.408 120.500 0.073 0.000 2.091 19 R HA -0.223 4.118 4.340 0.001 0.000 0.238 19 R C 2.188 178.508 176.300 0.035 0.000 1.136 19 R CA 1.929 58.050 56.100 0.036 0.000 0.959 19 R CB -0.282 30.020 30.300 0.003 0.000 0.856 19 R HN 0.509 nan 8.270 nan 0.000 0.437 20 Q N -0.843 118.980 119.800 0.038 0.000 2.123 20 Q HA -0.050 4.291 4.340 0.001 0.000 0.199 20 Q C 2.121 178.137 176.000 0.027 0.000 0.966 20 Q CA 1.175 56.992 55.803 0.023 0.000 0.845 20 Q CB 0.045 28.794 28.738 0.018 0.000 0.907 20 Q HN 0.301 nan 8.270 nan 0.000 0.439 21 M N 0.387 120.026 119.600 0.064 0.000 2.319 21 M HA -0.030 4.451 4.480 0.001 0.000 0.265 21 M C 0.994 177.313 176.300 0.032 0.000 1.068 21 M CA 0.633 55.951 55.300 0.030 0.000 1.118 21 M CB -0.585 32.038 32.600 0.038 0.000 1.395 21 M HN 0.064 nan 8.290 nan 0.000 0.435 22 R N 1.161 121.693 120.500 0.053 0.000 2.446 22 R HA 0.187 4.527 4.340 0.001 0.000 0.314 22 R C 0.772 177.077 176.300 0.008 0.000 1.003 22 R CA 1.112 57.235 56.100 0.037 0.000 1.018 22 R CB -0.115 30.209 30.300 0.041 0.000 0.945 22 R HN 0.565 nan 8.270 nan 0.000 0.419 23 G N 2.594 111.392 108.800 -0.002 0.000 2.176 23 G HA2 -0.236 3.724 3.960 0.001 0.000 0.232 23 G HA3 -0.236 3.724 3.960 0.001 0.000 0.232 23 G C 0.131 175.010 174.900 -0.036 0.000 0.986 23 G CA 0.162 45.251 45.100 -0.018 0.000 0.643 23 G HN 0.634 nan 8.290 nan 0.000 0.522 24 T N 1.630 116.158 114.554 -0.043 0.000 2.909 24 T HA 0.562 4.913 4.350 0.001 0.000 0.289 24 T C 0.418 175.072 174.700 -0.077 0.000 1.005 24 T CA 0.654 62.709 62.100 -0.076 0.000 1.084 24 T CB 1.222 70.039 68.868 -0.084 0.000 0.975 24 T HN 0.171 nan 8.240 nan 0.000 0.509 25 T N 3.703 118.198 114.554 -0.098 0.000 2.799 25 T HA 0.536 4.887 4.350 0.001 0.000 0.286 25 T C -0.569 174.067 174.700 -0.108 0.000 0.973 25 T CA -0.531 61.513 62.100 -0.092 0.000 1.035 25 T CB 0.443 69.258 68.868 -0.089 0.000 0.932 25 T HN 0.406 nan 8.240 nan 0.000 0.469 26 L N 4.254 125.418 121.223 -0.098 0.000 2.372 26 L HA 0.643 4.983 4.340 0.001 0.000 0.273 26 L C -1.222 175.578 176.870 -0.117 0.000 0.989 26 L CA -0.809 53.965 54.840 -0.110 0.000 0.841 26 L CB 1.020 43.021 42.059 -0.097 0.000 1.225 26 L HN 0.367 nan 8.230 nan 0.000 0.414 27 V N 4.763 124.591 119.914 -0.143 0.000 2.406 27 V HA 0.571 4.692 4.120 0.001 0.000 0.272 27 V C 0.561 176.531 176.094 -0.206 0.000 1.043 27 V CA -0.260 61.942 62.300 -0.165 0.000 0.915 27 V CB 1.188 32.911 31.823 -0.167 0.000 0.988 27 V HN 0.842 nan 8.190 nan 0.000 0.466 28 A N 4.134 126.842 122.820 -0.186 0.000 2.271 28 A HA 0.761 5.082 4.320 0.001 0.000 0.317 28 A C 0.437 177.907 177.584 -0.190 0.000 1.245 28 A CA -0.219 51.705 52.037 -0.188 0.000 0.857 28 A CB 0.956 19.884 19.000 -0.120 0.000 1.175 28 A HN 0.971 nan 8.150 nan 0.000 0.512 29 G N 2.057 110.749 108.800 -0.180 0.000 2.329 29 G HA2 0.539 4.500 3.960 0.001 0.000 0.309 29 G HA3 0.539 4.500 3.960 0.001 0.000 0.309 29 G C -0.500 174.448 174.900 0.080 0.000 1.110 29 G CA -0.325 44.767 45.100 -0.015 0.000 0.923 29 G HN 0.667 nan 8.290 nan 0.000 0.430 30 I N 2.362 122.939 120.570 0.013 0.000 2.339 30 I HA 0.144 4.314 4.170 0.001 0.000 0.290 30 I C 0.073 176.254 176.117 0.107 0.000 0.994 30 I CA -0.854 60.479 61.300 0.055 0.000 1.191 30 I CB 1.732 39.738 38.000 0.011 0.000 1.343 30 I HN 0.354 nan 8.210 nan 0.000 0.458 31 D N 4.921 125.399 120.400 0.130 0.000 2.533 31 D HA -0.049 4.591 4.640 0.001 0.000 0.236 31 D C 1.201 177.629 176.300 0.214 0.000 1.137 31 D CA 0.527 54.629 54.000 0.170 0.000 0.867 31 D CB 1.608 42.494 40.800 0.144 0.000 1.170 31 D HN 0.822 nan 8.370 nan 0.000 0.474 32 G N 4.061 113.042 108.800 0.301 0.000 2.443 32 G HA2 -0.239 3.721 3.960 0.001 0.000 0.219 32 G HA3 -0.239 3.721 3.960 0.001 0.000 0.219 32 G C 1.591 176.685 174.900 0.323 0.000 1.131 32 G CA 0.235 45.562 45.100 0.378 0.000 0.775 32 G HN 0.509 nan 8.290 nan 0.000 0.547 33 R N -0.307 120.347 120.500 0.258 0.000 2.249 33 R HA 0.098 4.439 4.340 0.001 0.000 0.230 33 R C 2.157 178.540 176.300 0.138 0.000 1.121 33 R CA 0.453 56.656 56.100 0.170 0.000 0.997 33 R CB -0.282 30.051 30.300 0.055 0.000 0.867 33 R HN 0.341 nan 8.270 nan 0.000 0.465 34 L N 0.168 121.477 121.223 0.143 0.000 2.492 34 L HA 0.015 4.356 4.340 0.001 0.000 0.223 34 L C 0.376 177.326 176.870 0.134 0.000 1.132 34 L CA 0.409 55.323 54.840 0.123 0.000 0.850 34 L CB 0.153 42.284 42.059 0.121 0.000 0.966 34 L HN 0.154 nan 8.230 nan 0.000 0.454 35 L N 0.005 121.314 121.223 0.144 0.000 2.956 35 L HA 0.169 4.510 4.340 0.001 0.000 0.232 35 L C 1.083 178.005 176.870 0.085 0.000 1.291 35 L CA 0.027 54.947 54.840 0.133 0.000 1.122 35 L CB -0.167 41.966 42.059 0.124 0.000 1.461 35 L HN 0.204 nan 8.230 nan 0.000 0.470 36 E N -1.090 119.160 120.200 0.083 0.000 2.820 36 E HA 0.143 4.494 4.350 0.001 0.000 0.210 36 E C 0.968 177.597 176.600 0.047 0.000 1.005 36 E CA 0.313 56.750 56.400 0.061 0.000 1.678 36 E CB 0.084 29.834 29.700 0.084 0.000 2.013 36 E HN 0.235 nan 8.360 nan 0.000 1.011 37 G N 0.788 109.619 108.800 0.052 0.000 2.624 37 G HA2 0.311 4.272 3.960 0.001 0.000 0.217 37 G HA3 0.311 4.272 3.960 0.001 0.000 0.217 37 G C 0.972 175.887 174.900 0.026 0.000 1.506 37 G CA 0.052 45.175 45.100 0.038 0.000 1.072 37 G HN 0.224 nan 8.290 nan 0.000 0.568 38 G N -1.161 107.652 108.800 0.021 0.000 2.598 38 G HA2 -0.017 3.943 3.960 0.001 0.000 0.215 38 G HA3 -0.017 3.943 3.960 0.001 0.000 0.215 38 G C 1.784 176.695 174.900 0.020 0.000 1.131 38 G CA 1.900 47.008 45.100 0.013 0.000 0.785 38 G HN 0.830 nan 8.290 nan 0.000 0.539 39 T N -0.860 113.713 114.554 0.033 0.000 2.821 39 T HA -0.000 4.350 4.350 0.001 0.000 0.267 39 T C 2.284 177.019 174.700 0.059 0.000 1.046 39 T CA 0.859 62.987 62.100 0.046 0.000 1.139 39 T CB -0.232 68.669 68.868 0.055 0.000 0.871 39 T HN 0.159 nan 8.240 nan 0.000 0.454 40 L N 1.251 122.511 121.223 0.061 0.000 1.971 40 L HA -0.215 4.126 4.340 0.001 0.000 0.215 40 L C 2.719 179.605 176.870 0.027 0.000 1.072 40 L CA 2.086 56.970 54.840 0.073 0.000 0.758 40 L CB -0.631 41.455 42.059 0.045 0.000 0.889 40 L HN 0.301 nan 8.230 nan 0.000 0.433 41 N N 0.013 118.707 118.700 -0.011 0.000 2.069 41 N HA -0.211 4.530 4.740 0.001 0.000 0.191 41 N C 1.705 177.199 175.510 -0.028 0.000 1.031 41 N CA 1.320 54.344 53.050 -0.044 0.000 0.852 41 N CB -0.272 38.191 38.487 -0.039 0.000 1.018 41 N HN 0.333 nan 8.380 nan 0.000 0.423 42 K N 0.550 120.949 120.400 -0.000 0.000 2.097 42 K HA -0.078 4.243 4.320 0.001 0.000 0.206 42 K C 1.968 178.585 176.600 0.028 0.000 1.049 42 K CA 0.398 56.690 56.287 0.008 0.000 0.933 42 K CB -0.470 32.040 32.500 0.017 0.000 0.717 42 K HN 0.104 nan 8.250 nan 0.000 0.442 43 L N 1.288 122.546 121.223 0.058 0.000 1.988 43 L HA -0.053 4.287 4.340 0.001 0.000 0.207 43 L C 2.318 179.259 176.870 0.119 0.000 1.071 43 L CA 1.937 56.842 54.840 0.107 0.000 0.744 43 L CB -1.173 40.983 42.059 0.161 0.000 0.893 43 L HN 0.139 nan 8.230 nan 0.000 0.433 44 A N -0.460 122.403 122.820 0.071 0.000 1.958 44 A HA -0.260 4.060 4.320 0.001 0.000 0.221 44 A C 2.429 179.975 177.584 -0.064 0.000 1.178 44 A CA 2.362 54.344 52.037 -0.091 0.000 0.642 44 A CB -1.250 17.494 19.000 -0.428 0.000 0.816 44 A HN 0.604 nan 8.150 nan 0.000 0.453 45 A N -0.424 122.367 122.820 -0.048 0.000 1.902 45 A HA -0.173 4.148 4.320 0.001 0.000 0.217 45 A C 1.788 179.373 177.584 0.001 0.000 1.181 45 A CA 1.931 53.943 52.037 -0.042 0.000 0.623 45 A CB -0.475 18.498 19.000 -0.045 0.000 0.818 45 A HN 0.484 nan 8.150 nan 0.000 0.443 46 D N -0.439 119.982 120.400 0.035 0.000 2.183 46 D HA 0.002 4.643 4.640 0.001 0.000 0.205 46 D C 1.795 178.148 176.300 0.089 0.000 0.962 46 D CA 0.649 54.683 54.000 0.056 0.000 0.849 46 D CB -0.306 40.531 40.800 0.063 0.000 0.978 46 D HN 0.446 nan 8.370 nan 0.000 0.488 47 I N 1.362 122.007 120.570 0.125 0.000 2.194 47 I HA -0.221 3.950 4.170 0.001 0.000 0.246 47 I C 2.476 178.671 176.117 0.131 0.000 1.093 47 I CA 1.509 62.907 61.300 0.163 0.000 1.355 47 I CB -0.337 37.838 38.000 0.292 0.000 1.046 47 I HN 0.029 nan 8.210 nan 0.000 0.413 48 G N 0.432 109.286 108.800 0.089 0.000 2.476 48 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 48 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 48 G C 1.702 176.627 174.900 0.041 0.000 1.164 48 G CA 0.646 45.773 45.100 0.045 0.000 0.768 48 G HN 0.306 nan 8.290 nan 0.000 0.560 49 L N 0.057 121.302 121.223 0.036 0.000 1.994 49 L HA -0.034 4.307 4.340 0.001 0.000 0.208 49 L C 3.024 179.928 176.870 0.057 0.000 1.071 49 L CA 1.152 56.010 54.840 0.029 0.000 0.745 49 L CB -0.390 41.678 42.059 0.014 0.000 0.892 49 L HN 0.240 nan 8.230 nan 0.000 0.431 50 L N -0.770 120.512 121.223 0.098 0.000 2.064 50 L HA -0.334 4.007 4.340 0.001 0.000 0.216 50 L C 2.794 179.722 176.870 0.098 0.000 1.077 50 L CA 1.839 56.759 54.840 0.134 0.000 0.766 50 L CB -0.778 41.359 42.059 0.131 0.000 0.890 50 L HN 0.351 nan 8.230 nan 0.000 0.435 51 S N -0.748 114.999 115.700 0.079 0.000 2.402 51 S HA -0.199 4.272 4.470 0.001 0.000 0.229 51 S C 1.871 176.499 174.600 0.047 0.000 1.021 51 S CA 1.168 59.406 58.200 0.064 0.000 0.974 51 S CB -0.055 63.187 63.200 0.071 0.000 0.800 51 S HN 0.483 nan 8.310 nan 0.000 0.484 52 Q N -0.104 119.721 119.800 0.041 0.000 2.435 52 Q HA 0.205 4.546 4.340 0.001 0.000 0.207 52 Q C 1.280 177.299 176.000 0.031 0.000 0.956 52 Q CA 0.559 56.380 55.803 0.028 0.000 0.917 52 Q CB -0.039 28.709 28.738 0.018 0.000 0.997 52 Q HN 0.508 nan 8.270 nan 0.000 0.497 53 L N -0.559 120.691 121.223 0.046 0.000 2.653 53 L HA 0.198 4.539 4.340 0.001 0.000 0.232 53 L C 0.921 177.829 176.870 0.064 0.000 1.169 53 L CA 0.178 55.051 54.840 0.055 0.000 0.951 53 L CB 0.001 42.107 42.059 0.078 0.000 1.181 53 L HN 0.354 nan 8.230 nan 0.000 0.460 54 G N 0.636 109.464 108.800 0.047 0.000 2.162 54 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 54 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 54 G C 0.331 175.250 174.900 0.032 0.000 0.976 54 G CA -0.120 45.000 45.100 0.034 0.000 0.655 54 G HN 0.323 nan 8.290 nan 0.000 0.533 55 I N 0.592 121.191 120.570 0.047 0.000 2.634 55 I HA 0.275 4.445 4.170 0.001 0.000 0.284 55 I C 1.066 177.188 176.117 0.009 0.000 1.124 55 I CA -0.254 61.063 61.300 0.028 0.000 1.417 55 I CB 0.584 38.609 38.000 0.043 0.000 1.396 55 I HN 0.055 nan 8.210 nan 0.000 0.571 56 R N 6.546 127.037 120.500 -0.015 0.000 2.229 56 R HA 0.606 4.947 4.340 0.001 0.000 0.328 56 R C -1.212 175.070 176.300 -0.031 0.000 1.009 56 R CA -0.440 55.646 56.100 -0.025 0.000 0.864 56 R CB 0.747 31.022 30.300 -0.042 0.000 1.085 56 R HN 0.477 nan 8.270 nan 0.000 0.453 57 L N 3.091 124.305 121.223 -0.015 0.000 2.341 57 L HA 0.539 4.880 4.340 0.001 0.000 0.278 57 L C -0.767 176.085 176.870 -0.030 0.000 1.005 57 L CA -1.085 53.746 54.840 -0.016 0.000 0.818 57 L CB 2.196 44.272 42.059 0.029 0.000 1.259 57 L HN 0.314 nan 8.230 nan 0.000 0.418 58 V N 4.920 124.791 119.914 -0.071 0.000 2.349 58 V HA 0.390 4.511 4.120 0.001 0.000 0.284 58 V C -0.101 175.903 176.094 -0.149 0.000 1.014 58 V CA -0.395 61.844 62.300 -0.101 0.000 0.826 58 V CB 1.562 33.309 31.823 -0.127 0.000 1.009 58 V HN 0.503 nan 8.190 nan 0.000 0.431 59 L N 6.135 127.246 121.223 -0.188 0.000 2.289 59 L HA 0.653 4.993 4.340 0.001 0.000 0.285 59 L C -0.489 176.050 176.870 -0.552 0.000 1.049 59 L CA -0.312 54.313 54.840 -0.357 0.000 0.804 59 L CB 1.263 43.068 42.059 -0.425 0.000 1.195 59 L HN 0.433 nan 8.230 nan 0.000 0.428 60 I N 2.281 122.572 120.570 -0.465 0.000 2.478 60 I HA 0.271 4.441 4.170 0.001 0.000 0.287 60 I C -0.460 175.429 176.117 -0.381 0.000 1.042 60 I CA -0.714 60.307 61.300 -0.464 0.000 1.067 60 I CB 1.770 39.599 38.000 -0.286 0.000 1.233 60 I HN 0.699 nan 8.210 nan 0.000 0.431 61 H N 3.803 122.607 119.070 -0.444 0.000 2.496 61 H HA 0.823 5.380 4.556 0.001 0.000 0.342 61 H C 0.104 175.383 175.328 -0.082 0.000 1.170 61 H CA -0.637 55.276 56.048 -0.226 0.000 1.274 61 H CB 1.212 30.868 29.762 -0.177 0.000 1.538 61 H HN 0.571 nan 8.280 nan 0.000 0.542 62 G N -1.043 107.826 108.800 0.115 0.000 2.531 62 G HA2 0.499 4.460 3.960 0.001 0.000 0.313 62 G HA3 0.499 4.460 3.960 0.001 0.000 0.313 62 G C -0.055 175.016 174.900 0.286 0.000 1.238 62 G CA -0.622 44.502 45.100 0.041 0.000 0.994 62 G HN 1.017 nan 8.290 nan 0.000 0.493 63 A N -2.108 120.800 122.820 0.148 0.000 2.533 63 A HA 0.287 4.608 4.320 0.001 0.000 0.180 63 A C 1.337 179.037 177.584 0.193 0.000 1.566 63 A CA -0.106 52.062 52.037 0.218 0.000 1.153 63 A CB -0.372 18.799 19.000 0.286 0.000 1.462 63 A HN 0.650 nan 8.150 nan 0.000 0.523 64 Y N 0.637 120.928 120.300 -0.015 0.000 2.139 64 Y HA -0.348 4.203 4.550 0.002 0.000 0.282 64 Y C 2.752 178.591 175.900 -0.101 0.000 1.179 64 Y CA 1.406 59.466 58.100 -0.067 0.000 1.161 64 Y CB -0.172 38.212 38.460 -0.127 0.000 0.970 64 Y HN 0.470 nan 8.280 nan 0.000 0.511 65 H N -1.475 117.738 119.070 0.237 0.000 2.326 65 H HA -0.179 4.378 4.556 0.001 0.000 0.301 65 H C 2.112 177.476 175.328 0.061 0.000 1.081 65 H CA 1.496 57.624 56.048 0.132 0.000 1.334 65 H CB -0.992 28.845 29.762 0.126 0.000 1.385 65 H HN 0.330 nan 8.280 nan 0.000 0.504 66 F N 1.894 121.826 119.950 -0.030 0.000 2.065 66 F HA -0.234 4.294 4.527 0.001 0.000 0.298 66 F C 2.387 178.082 175.800 -0.176 0.000 1.112 66 F CA 1.269 59.115 58.000 -0.256 0.000 1.212 66 F CB -0.739 37.685 39.000 -0.960 0.000 0.975 66 F HN -0.045 nan 8.300 nan 0.000 0.476 67 L N -0.128 120.995 121.223 -0.167 0.000 2.131 67 L HA -0.231 4.110 4.340 0.001 0.000 0.210 67 L C 2.071 178.837 176.870 -0.174 0.000 1.092 67 L CA 1.480 56.207 54.840 -0.188 0.000 0.759 67 L CB -0.788 41.258 42.059 -0.021 0.000 0.903 67 L HN 0.120 nan 8.230 nan 0.000 0.435 68 D N -0.588 119.762 120.400 -0.083 0.000 2.162 68 D HA -0.122 4.518 4.640 0.001 0.000 0.203 68 D C 2.265 178.520 176.300 -0.075 0.000 0.967 68 D CA 0.791 54.764 54.000 -0.046 0.000 0.840 68 D CB -0.090 40.739 40.800 0.048 0.000 0.972 68 D HN 0.158 nan 8.370 nan 0.000 0.482 69 R N 0.315 120.761 120.500 -0.089 0.000 2.115 69 R HA 0.008 4.349 4.340 0.001 0.000 0.230 69 R C 2.114 178.298 176.300 -0.194 0.000 1.111 69 R CA 0.408 56.446 56.100 -0.104 0.000 0.976 69 R CB -0.107 30.155 30.300 -0.063 0.000 0.870 69 R HN 0.141 nan 8.270 nan 0.000 0.445 70 L N 0.028 121.042 121.223 -0.347 0.000 2.217 70 L HA -0.022 4.318 4.340 0.001 0.000 0.211 70 L C 2.066 178.816 176.870 -0.200 0.000 1.107 70 L CA 1.301 55.924 54.840 -0.362 0.000 0.783 70 L CB -0.529 41.166 42.059 -0.608 0.000 0.919 70 L HN 0.283 nan 8.230 nan 0.000 0.442 71 A N -0.222 122.502 122.820 -0.159 0.000 1.855 71 A HA -0.066 4.254 4.320 0.001 0.000 0.213 71 A C 2.500 180.037 177.584 -0.078 0.000 1.195 71 A CA 1.337 53.312 52.037 -0.104 0.000 0.610 71 A CB -0.660 18.283 19.000 -0.094 0.000 0.837 71 A HN 0.411 nan 8.150 nan 0.000 0.444 72 A N 0.185 122.962 122.820 -0.072 0.000 1.903 72 A HA 0.009 4.330 4.320 0.001 0.000 0.219 72 A C 2.467 180.024 177.584 -0.046 0.000 1.191 72 A CA 2.526 54.532 52.037 -0.051 0.000 0.638 72 A CB -1.156 17.820 19.000 -0.041 0.000 0.823 72 A HN 1.220 nan 8.150 nan 0.000 0.451 73 A N -0.552 122.234 122.820 -0.057 0.000 2.070 73 A HA -0.103 4.217 4.320 0.001 0.000 0.220 73 A C 1.709 179.270 177.584 -0.039 0.000 1.159 73 A CA 1.562 53.571 52.037 -0.046 0.000 0.656 73 A CB -0.414 18.552 19.000 -0.057 0.000 0.800 73 A HN 0.833 nan 8.150 nan 0.000 0.453 74 Q N -3.016 116.757 119.800 -0.045 0.000 2.106 74 Q HA 0.461 4.801 4.340 0.001 0.000 0.273 74 Q C 0.694 176.677 176.000 -0.029 0.000 0.853 74 Q CA 0.214 55.996 55.803 -0.034 0.000 1.118 74 Q CB -0.032 28.684 28.738 -0.036 0.000 1.240 74 Q HN 0.802 nan 8.270 nan 0.000 0.445 75 G N 1.680 110.463 108.800 -0.028 0.000 2.304 75 G HA2 -0.327 3.634 3.960 0.001 0.000 0.252 75 G HA3 -0.327 3.634 3.960 0.001 0.000 0.252 75 G C 0.284 175.170 174.900 -0.023 0.000 1.014 75 G CA 0.096 45.183 45.100 -0.021 0.000 0.619 75 G HN 0.368 nan 8.290 nan 0.000 0.525 76 R N 1.322 121.805 120.500 -0.028 0.000 2.539 76 R HA 0.490 4.830 4.340 0.001 0.000 0.275 76 R C 0.453 176.723 176.300 -0.051 0.000 1.077 76 R CA 0.701 56.785 56.100 -0.026 0.000 1.097 76 R CB 0.600 30.886 30.300 -0.022 0.000 1.018 76 R HN 0.424 nan 8.270 nan 0.000 0.483 77 T N 0.257 114.769 114.554 -0.070 0.000 2.770 77 T HA 0.364 4.715 4.350 0.001 0.000 0.283 77 T C -2.210 172.336 174.700 -0.256 0.000 0.988 77 T CA -2.156 59.854 62.100 -0.149 0.000 0.957 77 T CB 1.498 70.260 68.868 -0.175 0.000 0.930 77 T HN 0.337 nan 8.240 nan 0.000 0.443 78 P HA 0.162 nan 4.420 nan 0.000 0.265 78 P C -0.888 176.210 177.300 -0.338 0.000 1.193 78 P CA -0.028 62.937 63.100 -0.225 0.000 0.765 78 P CB 0.137 31.771 31.700 -0.110 0.000 0.823 79 H N 1.490 120.426 119.070 -0.223 0.000 2.587 79 H HA 0.390 4.946 4.556 0.000 0.000 0.325 79 H C -0.574 174.568 175.328 -0.310 0.000 1.012 79 H CA -0.149 55.804 56.048 -0.159 0.000 1.213 79 H CB 0.519 30.212 29.762 -0.115 0.000 1.431 79 H HN 0.348 nan 8.280 nan 0.000 0.492 80 Y N 1.376 121.674 120.300 -0.002 0.000 2.387 80 Y HA 0.402 4.952 4.550 -0.000 0.000 0.336 80 Y C -0.072 175.825 175.900 -0.005 0.000 1.067 80 Y CA -0.679 57.394 58.100 -0.045 0.000 1.114 80 Y CB 1.568 39.977 38.460 -0.085 0.000 1.208 80 Y HN 0.593 nan 8.280 nan 0.000 0.458 81 C N 5.413 124.786 119.300 0.122 0.000 2.446 81 C HA 0.610 5.071 4.460 0.001 0.000 0.329 81 C C 0.173 175.209 174.990 0.077 0.000 1.166 81 C CA -1.037 58.030 59.018 0.081 0.000 1.341 81 C CB 0.086 27.848 27.740 0.037 0.000 1.970 81 C HN 1.004 nan 8.230 nan 0.000 0.452 82 R N 3.996 124.534 120.500 0.063 0.000 3.264 82 R HA -0.137 4.203 4.340 0.001 0.000 0.251 82 R C 1.253 177.595 176.300 0.070 0.000 0.971 82 R CA 1.525 57.655 56.100 0.049 0.000 0.658 82 R CB -1.395 28.925 30.300 0.034 0.000 1.095 82 R HN 2.552 nan 8.270 nan 0.000 0.443 83 G N -0.770 108.082 108.800 0.086 0.000 2.435 83 G HA2 -0.376 3.584 3.960 0.001 0.000 0.245 83 G HA3 -0.376 3.584 3.960 0.001 0.000 0.245 83 G C 0.133 175.177 174.900 0.239 0.000 1.073 83 G CA 0.561 45.724 45.100 0.105 0.000 0.638 83 G HN 0.326 nan 8.290 nan 0.000 0.521 84 L N 0.788 122.136 121.223 0.209 0.000 2.350 84 L HA 0.588 4.928 4.340 0.001 0.000 0.275 84 L C 1.010 177.925 176.870 0.074 0.000 1.099 84 L CA -0.715 54.253 54.840 0.212 0.000 0.808 84 L CB 1.206 43.351 42.059 0.143 0.000 1.149 84 L HN 0.323 nan 8.230 nan 0.000 0.442 85 R N 1.761 122.130 120.500 -0.218 0.000 2.347 85 R HA 0.339 4.680 4.340 0.001 0.000 0.304 85 R C -0.840 175.249 176.300 -0.351 0.000 1.072 85 R CA -0.560 55.082 56.100 -0.763 0.000 0.980 85 R CB 0.757 30.329 30.300 -1.212 0.000 0.986 85 R HN 0.459 nan 8.270 nan 0.000 0.448 86 V N 4.612 124.347 119.914 -0.298 0.000 2.599 86 V HA 0.023 4.144 4.120 0.001 0.000 0.300 86 V C 0.061 176.092 176.094 -0.104 0.000 1.034 86 V CA 0.768 62.988 62.300 -0.134 0.000 1.115 86 V CB 1.307 33.074 31.823 -0.093 0.000 0.934 86 V HN 0.842 nan 8.190 nan 0.000 0.485 87 T N 4.497 119.049 114.554 -0.003 0.000 2.892 87 T HA 0.350 4.700 4.350 0.001 0.000 0.311 87 T C -0.430 174.354 174.700 0.141 0.000 1.033 87 T CA -0.769 61.362 62.100 0.053 0.000 0.991 87 T CB 0.705 69.637 68.868 0.108 0.000 0.981 87 T HN 0.896 nan 8.240 nan 0.000 0.457 88 D N 1.213 121.669 120.400 0.093 0.000 2.411 88 D HA 0.195 4.835 4.640 0.001 0.000 0.251 88 D C 1.289 177.652 176.300 0.106 0.000 1.201 88 D CA -0.790 53.294 54.000 0.140 0.000 0.996 88 D CB 0.846 41.686 40.800 0.068 0.000 1.101 88 D HN 0.420 nan 8.370 nan 0.000 0.504 89 E N -0.389 119.865 120.200 0.090 0.000 2.055 89 E HA -0.297 4.053 4.350 0.001 0.000 0.209 89 E C 1.661 178.200 176.600 -0.101 0.000 1.036 89 E CA 2.678 59.007 56.400 -0.117 0.000 0.849 89 E CB -0.301 29.380 29.700 -0.032 0.000 0.767 89 E HN 0.597 nan 8.360 nan 0.000 0.461 90 T N 0.012 114.545 114.554 -0.035 0.000 2.653 90 T HA -0.205 4.145 4.350 0.001 0.000 0.268 90 T C 2.091 176.782 174.700 -0.017 0.000 1.035 90 T CA 1.574 63.660 62.100 -0.024 0.000 1.154 90 T CB -0.395 68.467 68.868 -0.009 0.000 0.862 90 T HN 0.115 nan 8.240 nan 0.000 0.441 91 S N 1.061 116.755 115.700 -0.010 0.000 2.356 91 S HA -0.006 4.465 4.470 0.001 0.000 0.223 91 S C 1.939 176.549 174.600 0.016 0.000 1.032 91 S CA 0.574 58.776 58.200 0.003 0.000 1.005 91 S CB -0.514 62.685 63.200 -0.001 0.000 0.867 91 S HN 0.273 nan 8.310 nan 0.000 0.449 92 L N 1.928 123.133 121.223 -0.030 0.000 2.012 92 L HA -0.117 4.224 4.340 0.001 0.000 0.210 92 L C 2.421 179.265 176.870 -0.042 0.000 1.073 92 L CA 2.281 57.082 54.840 -0.066 0.000 0.748 92 L CB -1.925 39.980 42.059 -0.255 0.000 0.891 92 L HN 0.422 nan 8.230 nan 0.000 0.431 93 G N -0.656 108.105 108.800 -0.065 0.000 2.513 93 G HA2 -0.361 3.599 3.960 0.001 0.000 0.219 93 G HA3 -0.361 3.599 3.960 0.001 0.000 0.219 93 G C 1.412 176.346 174.900 0.057 0.000 1.160 93 G CA 0.973 46.062 45.100 -0.018 0.000 0.767 93 G HN 0.562 nan 8.290 nan 0.000 0.571 94 Q N 0.019 119.870 119.800 0.085 0.000 2.224 94 Q HA 0.163 4.504 4.340 0.001 0.000 0.203 94 Q C 2.902 179.076 176.000 0.290 0.000 0.970 94 Q CA 0.997 56.909 55.803 0.182 0.000 0.865 94 Q CB -0.150 28.674 28.738 0.144 0.000 0.922 94 Q HN 0.526 nan 8.270 nan 0.000 0.445 95 A N 0.816 123.770 122.820 0.223 0.000 1.874 95 A HA -0.190 4.131 4.320 0.001 0.000 0.214 95 A C 1.954 179.689 177.584 0.253 0.000 1.189 95 A CA 1.004 53.207 52.037 0.276 0.000 0.615 95 A CB -0.347 18.774 19.000 0.201 0.000 0.830 95 A HN 0.287 nan 8.150 nan 0.000 0.443 96 Q N -0.352 119.539 119.800 0.151 0.000 2.112 96 Q HA -0.280 4.060 4.340 0.001 0.000 0.206 96 Q C 2.265 178.342 176.000 0.129 0.000 0.987 96 Q CA 1.920 57.793 55.803 0.116 0.000 0.858 96 Q CB -0.278 28.493 28.738 0.055 0.000 0.905 96 Q HN 0.762 nan 8.270 nan 0.000 0.420 97 Q N -0.290 119.599 119.800 0.149 0.000 2.050 97 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 97 Q C 1.869 177.959 176.000 0.151 0.000 0.980 97 Q CA 1.281 57.169 55.803 0.142 0.000 0.840 97 Q CB -0.188 28.648 28.738 0.164 0.000 0.898 97 Q HN 0.302 nan 8.270 nan 0.000 0.424 98 F N 1.214 121.178 119.950 0.023 0.000 2.102 98 F HA -0.199 4.329 4.527 0.002 0.000 0.298 98 F C 2.136 177.890 175.800 -0.077 0.000 1.105 98 F CA 1.275 59.174 58.000 -0.168 0.000 1.239 98 F CB -0.587 38.270 39.000 -0.239 0.000 0.991 98 F HN 0.022 nan 8.300 nan 0.000 0.474 99 A N 0.445 123.313 122.820 0.080 0.000 1.927 99 A HA -0.187 4.134 4.320 0.001 0.000 0.220 99 A C 2.546 180.117 177.584 -0.021 0.000 1.185 99 A CA 2.101 54.199 52.037 0.102 0.000 0.639 99 A CB -1.870 17.280 19.000 0.250 0.000 0.820 99 A HN 0.543 nan 8.150 nan 0.000 0.451 100 G N -1.185 107.603 108.800 -0.020 0.000 2.480 100 G HA2 -0.279 3.682 3.960 0.001 0.000 0.216 100 G HA3 -0.279 3.682 3.960 0.001 0.000 0.216 100 G C 1.808 176.630 174.900 -0.130 0.000 1.200 100 G CA 2.305 47.378 45.100 -0.045 0.000 0.782 100 G HN 0.688 nan 8.290 nan 0.000 0.554 101 T N -0.226 114.217 114.554 -0.185 0.000 2.684 101 T HA -0.139 4.211 4.350 0.001 0.000 0.267 101 T C 2.363 176.873 174.700 -0.317 0.000 1.036 101 T CA 2.117 64.079 62.100 -0.229 0.000 1.148 101 T CB -0.423 68.326 68.868 -0.197 0.000 0.863 101 T HN 0.003 nan 8.240 nan 0.000 0.436 102 V N 1.482 121.086 119.914 -0.517 0.000 2.515 102 V HA -0.026 4.094 4.120 0.001 0.000 0.250 102 V C 2.923 178.824 176.094 -0.321 0.000 1.058 102 V CA 2.039 64.050 62.300 -0.481 0.000 1.064 102 V CB -0.780 30.544 31.823 -0.831 0.000 0.675 102 V HN 0.507 nan 8.190 nan 0.000 0.461 103 R N -0.171 120.155 120.500 -0.291 0.000 2.096 103 R HA -0.138 4.202 4.340 0.001 0.000 0.235 103 R C 2.422 178.501 176.300 -0.369 0.000 1.127 103 R CA 1.866 57.689 56.100 -0.462 0.000 0.968 103 R CB -0.170 29.972 30.300 -0.263 0.000 0.861 103 R HN 0.528 nan 8.270 nan 0.000 0.440 104 S N 0.395 115.956 115.700 -0.232 0.000 2.338 104 S HA -0.095 4.376 4.470 0.001 0.000 0.218 104 S C 1.806 176.304 174.600 -0.170 0.000 1.032 104 S CA 1.109 59.204 58.200 -0.176 0.000 0.999 104 S CB -0.287 62.836 63.200 -0.128 0.000 0.905 104 S HN 0.306 nan 8.310 nan 0.000 0.439 105 R N 0.428 120.832 120.500 -0.160 0.000 2.113 105 R HA -0.144 4.197 4.340 0.001 0.000 0.244 105 R C 1.996 178.219 176.300 -0.127 0.000 1.142 105 R CA 1.928 57.952 56.100 -0.126 0.000 0.953 105 R CB -0.586 29.645 30.300 -0.115 0.000 0.860 105 R HN 0.468 nan 8.270 nan 0.000 0.438 106 F N 1.091 120.846 119.950 -0.324 0.000 2.163 106 F HA -0.084 4.443 4.527 0.001 0.000 0.297 106 F C 1.912 177.525 175.800 -0.311 0.000 1.094 106 F CA 1.399 59.192 58.000 -0.345 0.000 1.290 106 F CB -0.011 38.630 39.000 -0.599 0.000 1.017 106 F HN 0.049 nan 8.300 nan 0.000 0.483 107 E N 0.240 120.294 120.200 -0.243 0.000 2.118 107 E HA -0.248 4.102 4.350 0.001 0.000 0.195 107 E C 2.316 178.770 176.600 -0.243 0.000 0.992 107 E CA 1.073 57.331 56.400 -0.236 0.000 0.804 107 E CB -0.367 29.230 29.700 -0.171 0.000 0.741 107 E HN 0.522 nan 8.360 nan 0.000 0.458 108 A N 1.192 123.887 122.820 -0.209 0.000 1.930 108 A HA -0.035 4.285 4.320 0.001 0.000 0.217 108 A C 2.335 179.802 177.584 -0.195 0.000 1.175 108 A CA 1.457 53.394 52.037 -0.167 0.000 0.627 108 A CB -0.403 18.520 19.000 -0.129 0.000 0.815 108 A HN 0.289 nan 8.150 nan 0.000 0.443 109 A N -0.561 122.101 122.820 -0.263 0.000 1.930 109 A HA 0.020 4.341 4.320 0.001 0.000 0.217 109 A C 2.097 179.499 177.584 -0.304 0.000 1.175 109 A CA 1.613 53.492 52.037 -0.264 0.000 0.627 109 A CB -0.550 18.270 19.000 -0.299 0.000 0.815 109 A HN 0.554 nan 8.150 nan 0.000 0.443 110 L N -0.367 120.594 121.223 -0.437 0.000 2.017 110 L HA -0.162 4.178 4.340 0.001 0.000 0.208 110 L C 2.618 179.361 176.870 -0.212 0.000 1.073 110 L CA 2.290 56.900 54.840 -0.383 0.000 0.745 110 L CB -0.839 40.940 42.059 -0.467 0.000 0.894 110 L HN 0.544 nan 8.230 nan 0.000 0.432 111 C N -0.403 118.788 119.300 -0.182 0.000 2.435 111 C HA 0.066 4.527 4.460 0.001 0.000 0.279 111 C C 2.515 177.444 174.990 -0.103 0.000 1.321 111 C CA 0.620 59.567 59.018 -0.119 0.000 1.752 111 C CB -1.685 25.992 27.740 -0.105 0.000 1.959 111 C HN 0.661 nan 8.230 nan 0.000 0.500 112 G N 0.337 109.067 108.800 -0.116 0.000 3.088 112 G HA2 0.261 4.221 3.960 0.001 0.000 0.212 112 G HA3 0.261 4.221 3.960 0.001 0.000 0.212 112 G C 0.653 175.498 174.900 -0.090 0.000 1.173 112 G CA 0.849 45.893 45.100 -0.093 0.000 0.779 112 G HN 0.714 nan 8.290 nan 0.000 0.540 113 S N -0.743 114.895 115.700 -0.104 0.000 2.745 113 S HA 0.780 5.250 4.470 0.001 0.000 0.292 113 S C -0.513 174.037 174.600 -0.084 0.000 1.127 113 S CA -0.292 57.850 58.200 -0.097 0.000 1.007 113 S CB 1.893 65.024 63.200 -0.114 0.000 1.165 113 S HN 0.810 nan 8.310 nan 0.000 0.544 114 V N -1.497 118.365 119.914 -0.087 0.000 2.891 114 V HA 0.634 4.754 4.120 0.001 0.000 0.304 114 V C 0.800 176.835 176.094 -0.097 0.000 1.171 114 V CA -0.176 62.069 62.300 -0.091 0.000 0.943 114 V CB 0.850 32.606 31.823 -0.111 0.000 1.037 114 V HN 1.147 nan 8.190 nan 0.000 0.427 115 S N 3.352 119.004 115.700 -0.080 0.000 2.345 115 S HA 0.414 4.885 4.470 0.001 0.000 0.219 115 S C 0.954 175.486 174.600 -0.113 0.000 1.031 115 S CA 1.103 59.260 58.200 -0.072 0.000 0.984 115 S CB -0.186 62.990 63.200 -0.041 0.000 0.874 115 S HN 1.965 nan 8.310 nan 0.000 0.451 116 G N -0.728 107.992 108.800 -0.133 0.000 3.003 116 G HA2 0.547 4.507 3.960 0.001 0.000 0.243 116 G HA3 0.547 4.507 3.960 0.001 0.000 0.243 116 G C -0.245 174.482 174.900 -0.289 0.000 1.176 116 G CA -0.442 44.522 45.100 -0.226 0.000 0.812 116 G HN 0.241 nan 8.290 nan 0.000 0.584 117 F N 1.499 121.448 119.950 -0.003 0.000 2.664 117 F HA 0.475 5.002 4.527 0.001 0.000 0.296 117 F C 1.809 177.604 175.800 -0.008 0.000 1.125 117 F CA 0.633 58.629 58.000 -0.007 0.000 1.444 117 F CB 0.358 39.353 39.000 -0.008 0.000 1.114 117 F HN 0.393 nan 8.300 nan 0.000 0.576 118 A N 0.636 123.545 122.820 0.148 0.000 2.279 118 A HA 0.517 4.838 4.320 0.001 0.000 0.303 118 A C 0.156 177.767 177.584 0.045 0.000 1.108 118 A CA -0.586 51.502 52.037 0.086 0.000 0.830 118 A CB 0.372 19.412 19.000 0.066 0.000 1.106 118 A HN 0.207 nan 8.150 nan 0.000 0.493 119 R N -0.026 120.494 120.500 0.033 0.000 2.491 119 R HA 0.470 4.810 4.340 0.001 0.000 0.283 119 R C -0.016 176.290 176.300 0.010 0.000 1.072 119 R CA 0.720 56.830 56.100 0.016 0.000 1.048 119 R CB 0.578 30.886 30.300 0.013 0.000 0.983 119 R HN 0.896 nan 8.270 nan 0.000 0.450 120 A N 4.700 127.521 122.820 0.001 0.000 2.430 120 A HA 0.675 4.996 4.320 0.001 0.000 0.300 120 A C -2.379 175.203 177.584 -0.004 0.000 1.124 120 A CA -1.550 50.487 52.037 -0.000 0.000 0.766 120 A CB 0.878 19.875 19.000 -0.004 0.000 1.328 120 A HN 0.606 nan 8.150 nan 0.000 0.424 121 P HA 0.342 nan 4.420 nan 0.000 0.272 121 P C 0.132 177.427 177.300 -0.008 0.000 1.230 121 P CA -0.211 62.887 63.100 -0.003 0.000 0.788 121 P CB 0.569 32.269 31.700 0.000 0.000 0.949 122 S N -0.027 115.667 115.700 -0.010 0.000 2.614 122 S HA 0.346 4.816 4.470 0.001 0.000 0.265 122 S C -0.064 174.532 174.600 -0.007 0.000 1.303 122 S CA -0.790 57.401 58.200 -0.015 0.000 1.000 122 S CB 0.450 63.639 63.200 -0.019 0.000 0.935 122 S HN 0.202 nan 8.310 nan 0.000 0.551 123 V N 3.268 123.176 119.914 -0.009 0.000 2.347 123 V HA 0.453 4.573 4.120 0.001 0.000 0.280 123 V C -1.947 174.160 176.094 0.020 0.000 1.021 123 V CA -1.484 60.821 62.300 0.009 0.000 0.847 123 V CB 0.684 32.514 31.823 0.012 0.000 0.990 123 V HN 0.886 nan 8.190 nan 0.000 0.444 124 P HA 0.516 nan 4.420 nan 0.000 0.290 124 P C -1.014 176.330 177.300 0.072 0.000 1.276 124 P CA -0.423 62.700 63.100 0.040 0.000 0.808 124 P CB 2.125 33.844 31.700 0.031 0.000 0.966 125 L N 3.383 124.657 121.223 0.085 0.000 2.354 125 L HA 0.705 5.046 4.340 0.001 0.000 0.269 125 L C -1.239 175.708 176.870 0.129 0.000 1.005 125 L CA -0.832 54.087 54.840 0.133 0.000 0.819 125 L CB 2.161 44.306 42.059 0.144 0.000 1.311 125 L HN 0.132 nan 8.230 nan 0.000 0.423 126 V N 2.683 122.706 119.914 0.182 0.000 2.971 126 V HA 0.669 4.789 4.120 0.001 0.000 0.309 126 V C -0.699 175.570 176.094 0.293 0.000 1.130 126 V CA -0.366 62.055 62.300 0.202 0.000 0.964 126 V CB 2.450 34.395 31.823 0.202 0.000 1.029 126 V HN 0.850 nan 8.190 nan 0.000 0.427 127 S N 0.733 116.591 115.700 0.263 0.000 2.588 127 S HA 0.993 5.464 4.470 0.001 0.000 0.275 127 S C -0.240 174.401 174.600 0.069 0.000 1.130 127 S CA -0.051 58.318 58.200 0.282 0.000 0.855 127 S CB 2.186 65.519 63.200 0.220 0.000 1.116 127 S HN 1.430 nan 8.310 nan 0.000 0.472 128 G N 1.316 110.005 108.800 -0.185 0.000 2.368 128 G HA2 0.288 4.249 3.960 0.001 0.000 0.293 128 G HA3 0.288 4.249 3.960 0.001 0.000 0.293 128 G C -1.349 173.086 174.900 -0.775 0.000 1.467 128 G CA -0.878 43.812 45.100 -0.684 0.000 0.804 128 G HN 0.665 nan 8.290 nan 0.000 0.535 129 N N 0.185 118.560 118.700 -0.542 0.000 2.926 129 N HA 0.115 4.855 4.740 0.001 0.000 0.284 129 N C 0.670 176.174 175.510 -0.011 0.000 1.303 129 N CA -0.414 52.536 53.050 -0.166 0.000 1.062 129 N CB -0.631 37.740 38.487 -0.193 0.000 1.389 129 N HN 0.410 nan 8.380 nan 0.000 0.538 130 F N -0.363 119.668 119.950 0.134 0.000 2.407 130 F HA 0.130 4.658 4.527 0.001 0.000 0.299 130 F C 0.914 176.730 175.800 0.026 0.000 1.097 130 F CA 0.159 58.205 58.000 0.077 0.000 1.422 130 F CB 0.250 39.275 39.000 0.043 0.000 1.067 130 F HN 0.096 nan 8.300 nan 0.000 0.539 131 L N 0.683 121.966 121.223 0.102 0.000 2.319 131 L HA 0.359 4.700 4.340 0.001 0.000 0.281 131 L C 0.034 176.649 176.870 -0.424 0.000 1.005 131 L CA -0.620 54.173 54.840 -0.077 0.000 0.828 131 L CB 1.782 43.818 42.059 -0.039 0.000 1.227 131 L HN -0.168 nan 8.230 nan 0.000 0.415 132 T N 1.548 115.889 114.554 -0.354 0.000 2.771 132 T HA 0.803 5.153 4.350 0.001 0.000 0.281 132 T C -0.298 174.236 174.700 -0.276 0.000 0.982 132 T CA -0.364 61.411 62.100 -0.541 0.000 0.978 132 T CB 1.535 70.150 68.868 -0.422 0.000 0.930 132 T HN 0.658 nan 8.240 nan 0.000 0.447 133 A N 4.213 126.893 122.820 -0.233 0.000 2.322 133 A HA 0.982 5.303 4.320 0.001 0.000 0.327 133 A C -0.115 177.374 177.584 -0.158 0.000 1.134 133 A CA -1.264 50.696 52.037 -0.128 0.000 0.831 133 A CB 1.263 20.247 19.000 -0.027 0.000 1.288 133 A HN 1.136 nan 8.150 nan 0.000 0.472 134 R N 0.247 120.590 120.500 -0.262 0.000 2.771 134 R HA 0.702 5.043 4.340 0.001 0.000 0.274 134 R C -3.183 172.692 176.300 -0.708 0.000 0.987 134 R CA -1.884 53.971 56.100 -0.409 0.000 0.908 134 R CB 1.607 31.794 30.300 -0.188 0.000 1.213 134 R HN 0.390 nan 8.270 nan 0.000 0.468 135 P HA 0.087 nan 4.420 nan 0.000 0.271 135 P C 0.590 177.711 177.300 -0.299 0.000 1.220 135 P CA -0.178 62.487 63.100 -0.726 0.000 0.768 135 P CB 0.719 32.135 31.700 -0.475 0.000 0.848 136 I N 1.150 121.612 120.570 -0.179 0.000 2.226 136 I HA -0.152 4.019 4.170 0.001 0.000 0.245 136 I C 1.737 177.808 176.117 -0.077 0.000 1.100 136 I CA 1.804 63.047 61.300 -0.095 0.000 1.374 136 I CB -0.903 37.072 38.000 -0.043 0.000 1.057 136 I HN 0.650 nan 8.210 nan 0.000 0.413 137 G N 0.381 109.138 108.800 -0.073 0.000 2.826 137 G HA2 -0.207 3.753 3.960 0.001 0.000 0.233 137 G HA3 -0.207 3.753 3.960 0.001 0.000 0.233 137 G C -0.361 174.512 174.900 -0.045 0.000 1.296 137 G CA -0.221 44.843 45.100 -0.059 0.000 1.001 137 G HN 0.062 nan 8.290 nan 0.000 0.576 138 V N 1.292 121.183 119.914 -0.038 0.000 2.495 138 V HA 0.733 4.854 4.120 0.001 0.000 0.298 138 V C -0.001 176.077 176.094 -0.025 0.000 1.031 138 V CA -0.428 61.853 62.300 -0.033 0.000 0.871 138 V CB 1.517 33.321 31.823 -0.032 0.000 0.988 138 V HN 0.629 nan 8.190 nan 0.000 0.432 139 I N 3.887 124.444 120.570 -0.022 0.000 2.468 139 I HA 0.414 4.585 4.170 0.001 0.000 0.284 139 I C -0.633 175.476 176.117 -0.012 0.000 1.038 139 I CA -0.502 60.790 61.300 -0.014 0.000 1.083 139 I CB 1.752 39.748 38.000 -0.007 0.000 1.223 139 I HN 0.656 nan 8.210 nan 0.000 0.443 140 D N 4.916 125.310 120.400 -0.011 0.000 2.699 140 D HA -0.188 4.452 4.640 0.001 0.000 0.239 140 D C 1.055 177.347 176.300 -0.014 0.000 1.136 140 D CA 1.530 55.524 54.000 -0.009 0.000 0.668 140 D CB -1.342 39.456 40.800 -0.004 0.000 1.060 140 D HN 1.132 nan 8.370 nan 0.000 0.429 141 G N -1.126 107.663 108.800 -0.019 0.000 2.155 141 G HA2 -0.309 3.652 3.960 0.001 0.000 0.257 141 G HA3 -0.309 3.652 3.960 0.001 0.000 0.257 141 G C 0.327 175.207 174.900 -0.033 0.000 0.983 141 G CA 0.614 45.700 45.100 -0.024 0.000 0.676 141 G HN 0.629 nan 8.290 nan 0.000 0.528 142 T N 1.001 115.535 114.554 -0.034 0.000 2.770 142 T HA 0.446 4.796 4.350 0.001 0.000 0.297 142 T C -0.323 174.348 174.700 -0.048 0.000 0.997 142 T CA -0.335 61.736 62.100 -0.048 0.000 0.949 142 T CB 1.813 70.656 68.868 -0.043 0.000 0.941 142 T HN 0.249 nan 8.240 nan 0.000 0.457 143 D N 3.772 124.138 120.400 -0.057 0.000 2.412 143 D HA 0.009 4.650 4.640 0.001 0.000 0.257 143 D C 0.983 177.248 176.300 -0.057 0.000 1.217 143 D CA -0.291 53.675 54.000 -0.057 0.000 0.897 143 D CB 0.662 41.424 40.800 -0.062 0.000 1.132 143 D HN 0.300 nan 8.370 nan 0.000 0.493 144 M N 2.342 121.915 119.600 -0.044 0.000 2.595 144 M HA 0.029 4.510 4.480 0.001 0.000 0.248 144 M C 1.041 177.334 176.300 -0.012 0.000 1.119 144 M CA 0.347 55.630 55.300 -0.028 0.000 1.079 144 M CB -0.934 31.658 32.600 -0.013 0.000 1.472 144 M HN 0.536 nan 8.290 nan 0.000 0.501 145 E N -0.699 119.468 120.200 -0.055 0.000 3.141 145 E HA -0.343 4.008 4.350 0.001 0.000 0.398 145 E C 0.519 177.045 176.600 -0.123 0.000 1.504 145 E CA 2.248 58.562 56.400 -0.144 0.000 1.266 145 E CB -1.266 28.390 29.700 -0.074 0.000 1.586 145 E HN 0.500 nan 8.360 nan 0.000 0.497 146 Y N 0.888 121.280 120.300 0.153 0.000 2.461 146 Y HA 0.408 4.959 4.550 0.001 0.000 0.277 146 Y C 0.868 177.004 175.900 0.393 0.000 1.182 146 Y CA 0.045 58.282 58.100 0.229 0.000 1.276 146 Y CB 0.622 39.041 38.460 -0.069 0.000 1.087 146 Y HN 0.330 nan 8.280 nan 0.000 0.519 147 A N 0.903 123.917 122.820 0.324 0.000 2.520 147 A HA 0.500 4.820 4.320 0.001 0.000 0.245 147 A C 0.828 178.540 177.584 0.214 0.000 1.072 147 A CA 0.696 52.876 52.037 0.239 0.000 0.761 147 A CB -0.306 18.760 19.000 0.111 0.000 1.004 147 A HN 0.381 nan 8.150 nan 0.000 0.499 148 G N -0.664 108.245 108.800 0.181 0.000 2.730 148 G HA2 0.620 4.580 3.960 0.001 0.000 0.289 148 G HA3 0.620 4.580 3.960 0.001 0.000 0.289 148 G C -1.328 173.566 174.900 -0.010 0.000 1.341 148 G CA -0.321 44.781 45.100 0.003 0.000 0.932 148 G HN 1.433 nan 8.290 nan 0.000 0.481 149 V N 0.107 119.973 119.914 -0.082 0.000 2.971 149 V HA 0.510 4.631 4.120 0.001 0.000 0.309 149 V C -0.435 175.620 176.094 -0.065 0.000 1.130 149 V CA -0.949 61.322 62.300 -0.049 0.000 0.964 149 V CB 1.880 33.676 31.823 -0.045 0.000 1.029 149 V HN 0.697 nan 8.190 nan 0.000 0.427 150 I N 5.860 126.404 120.570 -0.043 0.000 2.668 150 I HA 0.211 4.381 4.170 0.001 0.000 0.285 150 I C 1.381 177.473 176.117 -0.042 0.000 1.168 150 I CA 0.539 61.810 61.300 -0.048 0.000 1.424 150 I CB 0.452 38.431 38.000 -0.034 0.000 1.377 150 I HN 0.714 nan 8.210 nan 0.000 0.560 151 R N 5.847 126.319 120.500 -0.046 0.000 2.164 151 R HA 0.249 4.589 4.340 0.001 0.000 0.198 151 R C 0.032 176.339 176.300 0.011 0.000 1.028 151 R CA 0.479 56.571 56.100 -0.014 0.000 1.083 151 R CB 0.575 30.876 30.300 0.001 0.000 1.026 151 R HN 0.545 nan 8.270 nan 0.000 0.514 152 K N 0.274 120.673 120.400 -0.002 0.000 2.498 152 K HA 0.190 4.511 4.320 0.001 0.000 0.254 152 K C -1.571 175.033 176.600 0.007 0.000 0.933 152 K CA -0.543 55.758 56.287 0.024 0.000 0.806 152 K CB 2.474 35.015 32.500 0.067 0.000 1.301 152 K HN -0.013 nan 8.250 nan 0.000 0.432 153 T N -0.108 114.463 114.554 0.028 0.000 2.881 153 T HA 0.146 4.497 4.350 0.001 0.000 0.291 153 T C -1.146 173.591 174.700 0.062 0.000 0.990 153 T CA -0.726 61.397 62.100 0.039 0.000 0.976 153 T CB 1.009 69.884 68.868 0.012 0.000 0.970 153 T HN 0.458 nan 8.240 nan 0.000 0.438 154 D N 3.881 124.349 120.400 0.113 0.000 2.551 154 D HA 0.201 4.841 4.640 0.001 0.000 0.223 154 D C 1.397 177.743 176.300 0.077 0.000 1.144 154 D CA -0.074 54.004 54.000 0.129 0.000 1.025 154 D CB 0.326 41.261 40.800 0.226 0.000 1.085 154 D HN 0.668 nan 8.370 nan 0.000 0.506 155 T N 0.871 115.444 114.554 0.031 0.000 2.803 155 T HA -0.158 4.192 4.350 0.001 0.000 0.269 155 T C 1.800 176.507 174.700 0.011 0.000 1.052 155 T CA 1.364 63.462 62.100 -0.004 0.000 1.136 155 T CB 0.083 68.952 68.868 0.002 0.000 0.864 155 T HN 0.460 nan 8.240 nan 0.000 0.467 156 A N 1.229 124.074 122.820 0.041 0.000 1.929 156 A HA 0.368 4.689 4.320 0.001 0.000 0.216 156 A C 2.653 180.295 177.584 0.096 0.000 1.176 156 A CA 1.394 53.466 52.037 0.058 0.000 0.628 156 A CB -0.974 18.053 19.000 0.044 0.000 0.816 156 A HN 0.490 nan 8.150 nan 0.000 0.444 157 A N 0.014 122.900 122.820 0.110 0.000 1.902 157 A HA -0.048 4.272 4.320 0.001 0.000 0.217 157 A C 2.155 179.777 177.584 0.065 0.000 1.181 157 A CA 1.452 53.606 52.037 0.194 0.000 0.623 157 A CB -0.643 18.595 19.000 0.396 0.000 0.818 157 A HN 0.460 nan 8.150 nan 0.000 0.443 158 L N -1.031 120.096 121.223 -0.161 0.000 2.012 158 L HA -0.230 4.111 4.340 0.001 0.000 0.210 158 L C 2.900 179.699 176.870 -0.117 0.000 1.073 158 L CA 1.663 56.308 54.840 -0.325 0.000 0.748 158 L CB -0.483 41.384 42.059 -0.321 0.000 0.891 158 L HN 0.366 nan 8.230 nan 0.000 0.431 159 R N -1.071 119.414 120.500 -0.024 0.000 2.120 159 R HA -0.178 4.163 4.340 0.001 0.000 0.234 159 R C 2.251 178.582 176.300 0.050 0.000 1.123 159 R CA 1.425 57.529 56.100 0.007 0.000 0.975 159 R CB -0.367 29.952 30.300 0.030 0.000 0.866 159 R HN 0.245 nan 8.270 nan 0.000 0.446 160 F N 2.021 121.957 119.950 -0.025 0.000 2.146 160 F HA -0.165 4.362 4.527 0.001 0.000 0.298 160 F C 2.381 178.186 175.800 0.010 0.000 1.096 160 F CA 1.381 59.385 58.000 0.006 0.000 1.275 160 F CB 0.040 39.060 39.000 0.033 0.000 1.008 160 F HN -0.111 nan 8.300 nan 0.000 0.480 161 Q N 0.465 120.302 119.800 0.062 0.000 2.079 161 Q HA -0.122 4.219 4.340 0.001 0.000 0.200 161 Q C 2.442 178.392 176.000 -0.083 0.000 0.974 161 Q CA 1.642 57.438 55.803 -0.012 0.000 0.840 161 Q CB -0.703 28.079 28.738 0.074 0.000 0.898 161 Q HN 0.473 nan 8.270 nan 0.000 0.430 162 L N 0.942 122.118 121.223 -0.078 0.000 2.093 162 L HA -0.171 4.169 4.340 0.001 0.000 0.208 162 L C 1.882 178.698 176.870 -0.090 0.000 1.085 162 L CA 0.894 55.690 54.840 -0.073 0.000 0.755 162 L CB -0.420 41.598 42.059 -0.069 0.000 0.904 162 L HN 0.068 nan 8.230 nan 0.000 0.435 163 D N 0.645 120.972 120.400 -0.122 0.000 2.149 163 D HA -0.175 4.466 4.640 0.001 0.000 0.198 163 D C 2.143 178.347 176.300 -0.160 0.000 0.990 163 D CA 1.568 55.488 54.000 -0.133 0.000 0.839 163 D CB -0.009 40.700 40.800 -0.152 0.000 0.948 163 D HN 0.340 nan 8.370 nan 0.000 0.460 164 A N -0.368 122.314 122.820 -0.229 0.000 2.206 164 A HA 0.336 4.657 4.320 0.001 0.000 0.211 164 A C 1.780 179.302 177.584 -0.103 0.000 1.158 164 A CA 1.289 53.206 52.037 -0.201 0.000 0.761 164 A CB -0.197 18.644 19.000 -0.266 0.000 0.801 164 A HN 0.290 nan 8.150 nan 0.000 0.473 165 G N -0.919 107.835 108.800 -0.077 0.000 2.141 165 G HA2 -0.232 3.729 3.960 0.001 0.000 0.231 165 G HA3 -0.232 3.729 3.960 0.001 0.000 0.231 165 G C -0.147 174.746 174.900 -0.012 0.000 0.984 165 G CA 0.035 45.114 45.100 -0.036 0.000 0.660 165 G HN 0.619 nan 8.290 nan 0.000 0.525 166 N N 0.031 118.724 118.700 -0.013 0.000 2.499 166 N HA 0.524 5.265 4.740 0.001 0.000 0.281 166 N C 0.528 176.065 175.510 0.045 0.000 1.098 166 N CA -0.619 52.447 53.050 0.026 0.000 0.979 166 N CB 1.064 39.574 38.487 0.039 0.000 1.121 166 N HN 0.258 nan 8.380 nan 0.000 0.466 167 I N 2.000 122.619 120.570 0.082 0.000 2.648 167 I HA -0.006 4.165 4.170 0.001 0.000 0.284 167 I C -0.046 176.153 176.117 0.135 0.000 1.153 167 I CA -0.195 61.173 61.300 0.112 0.000 1.426 167 I CB 0.615 38.722 38.000 0.179 0.000 1.381 167 I HN 0.157 nan 8.210 nan 0.000 0.571 168 V N 6.935 126.911 119.914 0.103 0.000 2.350 168 V HA 0.191 4.311 4.120 0.001 0.000 0.276 168 V C -0.396 175.805 176.094 0.180 0.000 1.028 168 V CA -0.500 61.875 62.300 0.125 0.000 0.860 168 V CB 1.403 33.209 31.823 -0.029 0.000 0.990 168 V HN 0.641 nan 8.190 nan 0.000 0.453 169 W N 7.766 129.101 121.300 0.059 0.000 2.349 169 W HA 0.603 5.264 4.660 0.001 0.000 0.309 169 W C -1.116 175.446 176.519 0.072 0.000 1.083 169 W CA -0.857 56.498 57.345 0.017 0.000 1.224 169 W CB 1.581 31.041 29.460 0.000 0.000 1.256 169 W HN 0.438 nan 8.180 nan 0.000 0.461 170 M N 9.238 128.626 119.600 -0.353 0.000 2.243 170 M HA 0.275 4.755 4.480 0.001 0.000 0.324 170 M C -2.166 173.912 176.300 -0.370 0.000 1.031 170 M CA -1.807 53.369 55.300 -0.206 0.000 0.949 170 M CB 2.330 34.853 32.600 -0.128 0.000 1.615 170 M HN 0.111 nan 8.290 nan 0.000 0.430 171 P HA 0.319 nan 4.420 nan 0.000 0.279 171 P C -2.693 174.458 177.300 -0.248 0.000 1.252 171 P CA -1.660 61.300 63.100 -0.232 0.000 0.811 171 P CB -0.016 31.733 31.700 0.082 0.000 1.035 172 P HA 0.303 nan 4.420 nan 0.000 0.225 172 P C -0.730 176.547 177.300 -0.039 0.000 1.813 172 P CA 0.332 63.330 63.100 -0.169 0.000 1.013 172 P CB -0.165 31.419 31.700 -0.195 0.000 1.961 173 L N 0.372 121.587 121.223 -0.012 0.000 2.469 173 L HA 0.867 5.208 4.340 0.001 0.000 0.256 173 L C 0.146 177.037 176.870 0.035 0.000 1.006 173 L CA -0.717 54.150 54.840 0.045 0.000 0.832 173 L CB 2.699 44.794 42.059 0.059 0.000 1.421 173 L HN 0.141 nan 8.230 nan 0.000 0.410 174 G N -0.988 107.847 108.800 0.059 0.000 2.742 174 G HA2 0.530 4.491 3.960 0.001 0.000 0.296 174 G HA3 0.530 4.491 3.960 0.001 0.000 0.296 174 G C -1.721 173.194 174.900 0.025 0.000 1.436 174 G CA -0.670 44.413 45.100 -0.028 0.000 0.928 174 G HN 0.765 nan 8.290 nan 0.000 0.520 175 H N -0.652 118.447 119.070 0.048 0.000 2.615 175 H HA 0.732 5.288 4.556 0.001 0.000 0.363 175 H C 0.648 176.006 175.328 0.050 0.000 1.148 175 H CA -0.139 55.934 56.048 0.042 0.000 1.401 175 H CB 1.254 31.000 29.762 -0.027 0.000 1.461 175 H HN 0.541 nan 8.280 nan 0.000 0.588 176 S N 1.159 116.982 115.700 0.206 0.000 2.689 176 S HA 0.199 4.669 4.470 0.001 0.000 0.306 176 S C 0.317 174.973 174.600 0.093 0.000 1.104 176 S CA -0.949 57.325 58.200 0.124 0.000 0.973 176 S CB 0.552 63.936 63.200 0.306 0.000 1.121 176 S HN 0.721 nan 8.310 nan 0.000 0.523 177 Y N 0.857 121.251 120.300 0.156 0.000 2.256 177 Y HA 0.033 4.583 4.550 0.001 0.000 0.288 177 Y C 2.586 178.552 175.900 0.111 0.000 1.155 177 Y CA 1.304 59.477 58.100 0.121 0.000 1.203 177 Y CB -0.563 37.944 38.460 0.079 0.000 0.980 177 Y HN 0.896 nan 8.280 nan 0.000 0.530 178 G N -0.938 108.025 108.800 0.272 0.000 2.776 178 G HA2 0.196 4.156 3.960 0.001 0.000 0.209 178 G HA3 0.196 4.156 3.960 0.001 0.000 0.209 178 G C 1.299 176.302 174.900 0.170 0.000 1.145 178 G CA 0.521 45.744 45.100 0.205 0.000 0.791 178 G HN 0.579 nan 8.290 nan 0.000 0.530 179 G N -0.786 108.115 108.800 0.169 0.000 2.140 179 G HA2 -0.185 3.775 3.960 0.001 0.000 0.211 179 G HA3 -0.185 3.775 3.960 0.001 0.000 0.211 179 G C 0.173 175.133 174.900 0.101 0.000 1.013 179 G CA 0.165 45.334 45.100 0.115 0.000 0.705 179 G HN 0.436 nan 8.290 nan 0.000 0.508 180 K N -0.382 120.106 120.400 0.147 0.000 2.346 180 K HA 0.847 5.167 4.320 0.001 0.000 0.238 180 K C -0.275 176.338 176.600 0.021 0.000 1.039 180 K CA -0.408 55.910 56.287 0.053 0.000 0.861 180 K CB 1.569 34.115 32.500 0.077 0.000 1.278 180 K HN 0.110 nan 8.250 nan 0.000 0.460 181 T N 1.031 115.448 114.554 -0.229 0.000 2.848 181 T HA 0.651 5.001 4.350 0.001 0.000 0.285 181 T C -0.924 173.532 174.700 -0.407 0.000 0.995 181 T CA -0.492 61.520 62.100 -0.148 0.000 0.970 181 T CB 0.445 69.246 68.868 -0.111 0.000 0.976 181 T HN 0.226 nan 8.240 nan 0.000 0.441 182 F N 1.588 121.590 119.950 0.086 0.000 2.577 182 F HA 0.515 5.042 4.527 0.001 0.000 0.318 182 F C 0.401 176.247 175.800 0.076 0.000 1.065 182 F CA -1.163 56.904 58.000 0.113 0.000 0.929 182 F CB 1.738 40.798 39.000 0.099 0.000 1.237 182 F HN 0.404 nan 8.300 nan 0.000 0.468 183 N N 1.794 120.665 118.700 0.286 0.000 2.472 183 N HA 0.548 5.288 4.740 0.001 0.000 0.277 183 N C -1.399 174.228 175.510 0.195 0.000 1.081 183 N CA -0.141 53.030 53.050 0.201 0.000 0.973 183 N CB 0.659 39.267 38.487 0.202 0.000 1.105 183 N HN 0.498 nan 8.380 nan 0.000 0.470 184 L N 1.102 122.399 121.223 0.124 0.000 2.334 184 L HA 0.407 4.747 4.340 0.001 0.000 0.270 184 L C 0.093 176.990 176.870 0.046 0.000 1.018 184 L CA -1.065 53.822 54.840 0.078 0.000 0.811 184 L CB 1.322 43.390 42.059 0.015 0.000 1.271 184 L HN 0.552 nan 8.230 nan 0.000 0.443 185 D N 2.151 122.573 120.400 0.038 0.000 2.295 185 D HA 0.041 4.682 4.640 0.001 0.000 0.248 185 D C 0.688 176.900 176.300 -0.147 0.000 1.154 185 D CA -0.365 53.592 54.000 -0.072 0.000 0.857 185 D CB 1.408 42.259 40.800 0.086 0.000 1.117 185 D HN 0.494 nan 8.370 nan 0.000 0.468 186 M N 4.429 123.864 119.600 -0.276 0.000 2.132 186 M HA -0.149 4.332 4.480 0.001 0.000 0.263 186 M C 1.113 177.379 176.300 -0.057 0.000 1.065 186 M CA 1.404 56.600 55.300 -0.173 0.000 1.122 186 M CB -0.229 32.253 32.600 -0.197 0.000 1.365 186 M HN 0.339 nan 8.290 nan 0.000 0.411 187 V N 0.672 120.535 119.914 -0.085 0.000 2.407 187 V HA -0.278 3.842 4.120 0.001 0.000 0.248 187 V C 2.431 178.567 176.094 0.069 0.000 1.055 187 V CA 2.092 64.379 62.300 -0.021 0.000 1.049 187 V CB -0.857 30.830 31.823 -0.227 0.000 0.662 187 V HN 0.607 nan 8.190 nan 0.000 0.455 188 Q N -0.644 119.163 119.800 0.012 0.000 2.137 188 Q HA -0.056 4.285 4.340 0.001 0.000 0.198 188 Q C 2.254 178.267 176.000 0.023 0.000 0.960 188 Q CA 1.292 57.112 55.803 0.028 0.000 0.847 188 Q CB -0.153 28.597 28.738 0.020 0.000 0.915 188 Q HN 0.629 nan 8.270 nan 0.000 0.448 189 A N 0.622 123.441 122.820 -0.002 0.000 1.930 189 A HA -0.044 4.277 4.320 0.001 0.000 0.217 189 A C 2.229 179.798 177.584 -0.025 0.000 1.175 189 A CA 1.378 53.403 52.037 -0.021 0.000 0.627 189 A CB -0.795 18.177 19.000 -0.046 0.000 0.815 189 A HN 0.499 nan 8.150 nan 0.000 0.443 190 A N 0.130 122.946 122.820 -0.006 0.000 1.883 190 A HA 0.099 4.420 4.320 0.001 0.000 0.217 190 A C 2.518 180.078 177.584 -0.040 0.000 1.186 190 A CA 2.257 54.273 52.037 -0.036 0.000 0.624 190 A CB -1.082 17.916 19.000 -0.005 0.000 0.822 190 A HN 1.055 nan 8.150 nan 0.000 0.444 191 A N -0.784 122.057 122.820 0.036 0.000 1.883 191 A HA -0.138 4.182 4.320 0.001 0.000 0.217 191 A C 2.516 180.096 177.584 -0.007 0.000 1.186 191 A CA 2.341 54.393 52.037 0.025 0.000 0.624 191 A CB -1.093 17.954 19.000 0.078 0.000 0.822 191 A HN 0.640 nan 8.150 nan 0.000 0.444 192 S N -0.785 114.912 115.700 -0.005 0.000 2.370 192 S HA -0.133 4.338 4.470 0.001 0.000 0.226 192 S C 1.906 176.490 174.600 -0.027 0.000 1.033 192 S CA 1.736 59.928 58.200 -0.013 0.000 1.011 192 S CB -0.488 62.705 63.200 -0.011 0.000 0.852 192 S HN 0.285 nan 8.310 nan 0.000 0.457 193 V N 2.005 121.894 119.914 -0.041 0.000 2.358 193 V HA -0.071 4.049 4.120 0.001 0.000 0.246 193 V C 2.880 178.937 176.094 -0.061 0.000 1.047 193 V CA 1.627 63.894 62.300 -0.055 0.000 1.035 193 V CB -1.315 30.463 31.823 -0.074 0.000 0.658 193 V HN 0.619 nan 8.190 nan 0.000 0.452 194 A N -0.188 122.591 122.820 -0.068 0.000 1.908 194 A HA -0.186 4.135 4.320 0.001 0.000 0.218 194 A C 2.380 179.938 177.584 -0.043 0.000 1.181 194 A CA 2.244 54.239 52.037 -0.070 0.000 0.627 194 A CB -0.706 18.241 19.000 -0.087 0.000 0.818 194 A HN 0.346 nan 8.150 nan 0.000 0.445 195 V N -0.268 119.628 119.914 -0.030 0.000 2.358 195 V HA -0.198 3.922 4.120 0.001 0.000 0.246 195 V C 2.749 178.834 176.094 -0.016 0.000 1.047 195 V CA 2.234 64.525 62.300 -0.016 0.000 1.035 195 V CB -0.744 31.072 31.823 -0.011 0.000 0.658 195 V HN 0.557 nan 8.190 nan 0.000 0.452 196 S N 0.691 116.378 115.700 -0.022 0.000 2.399 196 S HA -0.033 4.438 4.470 0.001 0.000 0.231 196 S C 1.488 176.075 174.600 -0.022 0.000 1.022 196 S CA 1.601 59.790 58.200 -0.019 0.000 0.983 196 S CB -0.246 62.941 63.200 -0.021 0.000 0.803 196 S HN 0.674 nan 8.310 nan 0.000 0.480 197 L N -0.777 120.426 121.223 -0.033 0.000 3.017 197 L HA 0.406 4.746 4.340 0.001 0.000 0.255 197 L C -0.572 176.282 176.870 -0.027 0.000 1.247 197 L CA -0.231 54.589 54.840 -0.034 0.000 1.038 197 L CB -0.224 41.803 42.059 -0.055 0.000 1.380 197 L HN -0.012 nan 8.230 nan 0.000 0.548 198 Q N 0.868 120.661 119.800 -0.012 0.000 2.406 198 Q HA -0.206 4.135 4.340 0.001 0.000 0.339 198 Q C 0.642 176.646 176.000 0.006 0.000 1.337 198 Q CA 1.093 56.903 55.803 0.012 0.000 0.985 198 Q CB -1.495 27.258 28.738 0.025 0.000 1.216 198 Q HN 0.805 nan 8.270 nan 0.000 0.415 199 A N 0.168 122.972 122.820 -0.027 0.000 2.425 199 A HA 0.204 4.525 4.320 0.001 0.000 0.242 199 A C 1.150 178.681 177.584 -0.089 0.000 1.077 199 A CA 0.180 52.174 52.037 -0.072 0.000 0.781 199 A CB 0.427 19.375 19.000 -0.088 0.000 1.020 199 A HN 0.315 nan 8.150 nan 0.000 0.494 200 E N 0.135 120.203 120.200 -0.221 0.000 2.230 200 E HA 0.032 4.383 4.350 0.001 0.000 0.192 200 E C -0.117 176.358 176.600 -0.209 0.000 0.987 200 E CA 1.167 57.297 56.400 -0.450 0.000 0.841 200 E CB 0.123 29.492 29.700 -0.551 0.000 0.783 200 E HN 0.563 nan 8.360 nan 0.000 0.481 201 K N 0.465 120.775 120.400 -0.150 0.000 2.507 201 K HA 0.356 4.676 4.320 0.001 0.000 0.251 201 K C -1.591 174.928 176.600 -0.135 0.000 0.943 201 K CA -0.893 55.322 56.287 -0.121 0.000 0.794 201 K CB 2.309 34.730 32.500 -0.132 0.000 1.188 201 K HN -0.107 nan 8.250 nan 0.000 0.428 202 L N 3.639 124.775 121.223 -0.145 0.000 2.280 202 L HA 0.423 4.764 4.340 0.001 0.000 0.287 202 L C -1.317 175.378 176.870 -0.292 0.000 1.023 202 L CA -0.514 54.182 54.840 -0.241 0.000 0.819 202 L CB 1.558 43.468 42.059 -0.248 0.000 1.212 202 L HN 0.334 nan 8.230 nan 0.000 0.420 203 V N 5.872 125.590 119.914 -0.328 0.000 2.417 203 V HA 0.394 4.514 4.120 0.001 0.000 0.291 203 V C -0.938 174.951 176.094 -0.342 0.000 1.024 203 V CA -0.482 61.669 62.300 -0.248 0.000 0.861 203 V CB 1.367 33.106 31.823 -0.141 0.000 0.985 203 V HN 0.533 nan 8.190 nan 0.000 0.436 204 Y N 4.838 125.125 120.300 -0.021 0.000 2.335 204 Y HA 0.550 5.101 4.550 0.002 0.000 0.339 204 Y C 0.148 176.044 175.900 -0.006 0.000 0.987 204 Y CA -0.762 57.328 58.100 -0.017 0.000 1.140 204 Y CB 1.333 39.787 38.460 -0.011 0.000 1.173 204 Y HN 0.437 nan 8.280 nan 0.000 0.486 205 L N 4.970 126.288 121.223 0.158 0.000 2.260 205 L HA 0.454 4.795 4.340 0.001 0.000 0.289 205 L C 0.583 177.521 176.870 0.113 0.000 1.057 205 L CA -0.361 54.544 54.840 0.109 0.000 0.811 205 L CB 0.560 42.665 42.059 0.077 0.000 1.184 205 L HN 0.733 nan 8.230 nan 0.000 0.429 206 T N -0.245 114.362 114.554 0.089 0.000 2.768 206 T HA 0.493 4.844 4.350 0.001 0.000 0.268 206 T C 0.251 174.979 174.700 0.048 0.000 0.969 206 T CA -0.727 61.413 62.100 0.067 0.000 1.008 206 T CB 1.124 70.022 68.868 0.050 0.000 1.371 206 T HN 0.221 nan 8.240 nan 0.000 0.587 207 L N 0.968 122.207 121.223 0.027 0.000 2.872 207 L HA 0.504 4.844 4.340 0.001 0.000 0.245 207 L C 0.102 176.979 176.870 0.012 0.000 1.211 207 L CA 0.126 54.974 54.840 0.014 0.000 1.013 207 L CB -0.328 41.725 42.059 -0.009 0.000 1.326 207 L HN 0.632 nan 8.230 nan 0.000 0.525 208 S N -1.602 114.109 115.700 0.018 0.000 2.546 208 S HA 0.274 4.745 4.470 0.001 0.000 0.274 208 S C 0.297 174.908 174.600 0.019 0.000 1.121 208 S CA -0.787 57.422 58.200 0.014 0.000 0.887 208 S CB 2.077 65.283 63.200 0.010 0.000 1.094 208 S HN 0.087 nan 8.310 nan 0.000 0.474 209 D N 1.365 121.773 120.400 0.014 0.000 2.228 209 D HA 0.054 4.695 4.640 0.001 0.000 0.203 209 D C 1.205 177.515 176.300 0.017 0.000 0.988 209 D CA 1.902 55.910 54.000 0.014 0.000 0.864 209 D CB 0.060 40.865 40.800 0.009 0.000 0.928 209 D HN 0.756 nan 8.370 nan 0.000 0.469 210 G N -0.545 108.266 108.800 0.019 0.000 2.530 210 G HA2 0.110 4.070 3.960 0.001 0.000 0.081 210 G HA3 0.110 4.070 3.960 0.001 0.000 0.081 210 G C -1.301 173.612 174.900 0.022 0.000 1.062 210 G CA -0.653 44.462 45.100 0.026 0.000 1.108 210 G HN 0.086 nan 8.290 nan 0.000 0.466 211 I N 2.222 122.804 120.570 0.020 0.000 2.330 211 I HA 0.486 4.657 4.170 0.001 0.000 0.289 211 I C -0.014 176.110 176.117 0.011 0.000 1.001 211 I CA -0.356 60.953 61.300 0.016 0.000 1.193 211 I CB 1.646 39.659 38.000 0.022 0.000 1.345 211 I HN 0.246 nan 8.210 nan 0.000 0.461 212 S N 6.030 121.736 115.700 0.009 0.000 2.617 212 S HA 0.511 4.981 4.470 0.001 0.000 0.283 212 S C 0.053 174.659 174.600 0.010 0.000 1.189 212 S CA -0.726 57.479 58.200 0.008 0.000 1.036 212 S CB 1.269 64.473 63.200 0.006 0.000 1.014 212 S HN 0.488 nan 8.310 nan 0.000 0.522 213 R N 2.359 122.865 120.500 0.009 0.000 2.531 213 R HA 0.255 4.595 4.340 0.001 0.000 0.273 213 R C -2.094 174.213 176.300 0.012 0.000 1.070 213 R CA -1.901 54.207 56.100 0.013 0.000 1.112 213 R CB 0.142 30.448 30.300 0.010 0.000 1.049 213 R HN 0.397 nan 8.270 nan 0.000 0.508 214 P HA -0.037 nan 4.420 nan 0.000 0.251 214 P C -1.042 176.261 177.300 0.005 0.000 1.624 214 P CA 0.799 63.906 63.100 0.012 0.000 0.907 214 P CB 0.118 31.830 31.700 0.020 0.000 1.867 215 D N -1.483 118.919 120.400 0.004 0.000 2.116 215 D HA 0.169 4.809 4.640 0.001 0.000 0.347 215 D C 1.481 177.780 176.300 -0.000 0.000 1.045 215 D CA 0.773 54.773 54.000 0.000 0.000 0.885 215 D CB 0.230 41.030 40.800 0.000 0.000 1.654 215 D HN 0.232 nan 8.370 nan 0.000 0.533 216 G N 0.412 109.213 108.800 0.001 0.000 2.541 216 G HA2 -0.202 3.758 3.960 0.001 0.000 0.201 216 G HA3 -0.202 3.758 3.960 0.001 0.000 0.201 216 G C 0.583 175.483 174.900 0.000 0.000 1.026 216 G CA 0.068 45.168 45.100 0.000 0.000 0.687 216 G HN 0.421 nan 8.290 nan 0.000 0.492 217 T N 0.464 115.017 114.554 -0.001 0.000 2.899 217 T HA 0.615 4.966 4.350 0.001 0.000 0.295 217 T C 0.367 175.066 174.700 -0.002 0.000 1.033 217 T CA -0.067 62.031 62.100 -0.003 0.000 1.084 217 T CB 2.375 71.240 68.868 -0.005 0.000 0.979 217 T HN 1.127 nan 8.240 nan 0.000 0.532 218 L N 2.625 123.846 121.223 -0.004 0.000 2.367 218 L HA 0.540 4.881 4.340 0.001 0.000 0.275 218 L C 1.337 178.202 176.870 -0.008 0.000 1.129 218 L CA 0.117 54.955 54.840 -0.004 0.000 0.839 218 L CB -0.175 41.882 42.059 -0.004 0.000 1.133 218 L HN 0.917 nan 8.230 nan 0.000 0.453 219 A N 3.592 126.409 122.820 -0.005 0.000 1.829 219 A HA -0.094 4.227 4.320 0.001 0.000 0.216 219 A C 1.589 179.153 177.584 -0.033 0.000 1.207 219 A CA 1.878 53.908 52.037 -0.012 0.000 0.622 219 A CB -0.714 18.286 19.000 -0.001 0.000 0.846 219 A HN 1.131 nan 8.150 nan 0.000 0.447 220 E N -3.382 116.797 120.200 -0.034 0.000 3.899 220 E HA -0.177 4.173 4.350 0.001 0.000 0.148 220 E C 0.286 176.809 176.600 -0.128 0.000 0.913 220 E CA 1.376 57.740 56.400 -0.059 0.000 2.802 220 E CB -1.743 27.922 29.700 -0.059 0.000 1.466 220 E HN 1.070 nan 8.360 nan 0.000 0.652 221 T N -0.186 114.242 114.554 -0.210 0.000 2.900 221 T HA 0.767 5.118 4.350 0.001 0.000 0.295 221 T C -0.485 174.089 174.700 -0.210 0.000 1.044 221 T CA -0.666 61.165 62.100 -0.448 0.000 0.995 221 T CB 1.843 70.028 68.868 -1.139 0.000 1.072 221 T HN 0.260 nan 8.240 nan 0.000 0.473 222 L N 2.076 123.278 121.223 -0.035 0.000 2.466 222 L HA 0.614 4.955 4.340 0.001 0.000 0.258 222 L C 0.260 177.293 176.870 0.272 0.000 0.973 222 L CA -1.109 53.790 54.840 0.099 0.000 0.826 222 L CB 2.745 44.853 42.059 0.082 0.000 1.372 222 L HN 1.024 nan 8.230 nan 0.000 0.409 223 S N 0.639 116.463 115.700 0.206 0.000 2.669 223 S HA 0.550 5.021 4.470 0.001 0.000 0.270 223 S C 1.102 175.765 174.600 0.106 0.000 1.225 223 S CA -0.002 58.301 58.200 0.172 0.000 0.991 223 S CB 1.699 64.974 63.200 0.125 0.000 0.987 223 S HN 0.744 nan 8.310 nan 0.000 0.552 224 A N 0.589 123.450 122.820 0.069 0.000 1.892 224 A HA -0.190 4.130 4.320 0.001 0.000 0.218 224 A C 2.304 179.913 177.584 0.043 0.000 1.188 224 A CA 2.234 54.299 52.037 0.048 0.000 0.631 224 A CB -1.538 17.478 19.000 0.026 0.000 0.822 224 A HN 0.988 nan 8.150 nan 0.000 0.447 225 Q N 0.047 119.872 119.800 0.041 0.000 2.029 225 Q HA -0.275 4.065 4.340 0.001 0.000 0.209 225 Q C 1.802 177.827 176.000 0.042 0.000 0.999 225 Q CA 2.672 58.498 55.803 0.038 0.000 0.857 225 Q CB -0.390 28.372 28.738 0.040 0.000 0.926 225 Q HN 0.758 nan 8.270 nan 0.000 0.415 226 E N -0.312 119.920 120.200 0.053 0.000 2.204 226 E HA -0.109 4.242 4.350 0.001 0.000 0.194 226 E C 1.925 178.552 176.600 0.046 0.000 0.989 226 E CA 0.698 57.128 56.400 0.050 0.000 0.824 226 E CB -0.219 29.515 29.700 0.056 0.000 0.756 226 E HN 0.531 nan 8.360 nan 0.000 0.477 227 A N 1.354 124.204 122.820 0.050 0.000 1.902 227 A HA -0.289 4.032 4.320 0.001 0.000 0.217 227 A C 2.075 179.676 177.584 0.029 0.000 1.181 227 A CA 1.558 53.620 52.037 0.043 0.000 0.623 227 A CB -0.460 18.571 19.000 0.050 0.000 0.818 227 A HN 0.179 nan 8.150 nan 0.000 0.443 228 Q N -0.196 119.619 119.800 0.025 0.000 2.124 228 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 228 Q C 2.425 178.433 176.000 0.013 0.000 0.977 228 Q CA 1.591 57.402 55.803 0.013 0.000 0.850 228 Q CB -0.217 28.527 28.738 0.011 0.000 0.901 228 Q HN 0.662 nan 8.270 nan 0.000 0.429 229 S N 0.977 116.693 115.700 0.027 0.000 2.359 229 S HA -0.146 4.324 4.470 0.001 0.000 0.223 229 S C 1.869 176.499 174.600 0.049 0.000 1.039 229 S CA 1.024 59.249 58.200 0.041 0.000 1.042 229 S CB -0.273 62.955 63.200 0.047 0.000 0.915 229 S HN 0.309 nan 8.310 nan 0.000 0.439 230 L N 0.959 122.207 121.223 0.041 0.000 2.093 230 L HA -0.105 4.236 4.340 0.001 0.000 0.208 230 L C 2.819 179.706 176.870 0.028 0.000 1.085 230 L CA 1.142 56.008 54.840 0.043 0.000 0.755 230 L CB -0.962 41.117 42.059 0.034 0.000 0.904 230 L HN 0.348 nan 8.230 nan 0.000 0.435 231 A N 0.356 123.179 122.820 0.005 0.000 1.908 231 A HA -0.246 4.075 4.320 0.001 0.000 0.218 231 A C 2.095 179.645 177.584 -0.057 0.000 1.181 231 A CA 1.802 53.828 52.037 -0.019 0.000 0.627 231 A CB -0.454 18.533 19.000 -0.020 0.000 0.818 231 A HN 0.488 nan 8.150 nan 0.000 0.445 232 E N -1.103 119.034 120.200 -0.106 0.000 2.085 232 E HA -0.211 4.140 4.350 0.001 0.000 0.194 232 E C 0.816 177.179 176.600 -0.396 0.000 0.994 232 E CA 1.522 57.754 56.400 -0.280 0.000 0.801 232 E CB -0.240 29.223 29.700 -0.395 0.000 0.743 232 E HN 0.893 nan 8.360 nan 0.000 0.453 233 H N -0.895 118.176 119.070 0.001 0.000 2.469 233 H HA 0.429 4.985 4.556 0.000 0.000 0.286 233 H C -0.360 174.966 175.328 -0.003 0.000 1.106 233 H CA -0.300 55.747 56.048 -0.001 0.000 1.055 233 H CB 0.868 30.631 29.762 0.000 0.000 1.618 233 H HN 0.069 nan 8.280 nan 0.000 0.559 234 A N 0.681 123.529 122.820 0.047 0.000 2.288 234 A HA 0.813 5.134 4.320 0.001 0.000 0.328 234 A C 0.265 177.854 177.584 0.007 0.000 1.123 234 A CA -0.377 51.677 52.037 0.029 0.000 0.861 234 A CB 0.490 19.499 19.000 0.016 0.000 1.272 234 A HN 0.381 nan 8.150 nan 0.000 0.490 235 A N 0.224 123.046 122.820 0.003 0.000 2.429 235 A HA 0.414 4.734 4.320 0.001 0.000 0.242 235 A C 1.680 179.250 177.584 -0.023 0.000 1.088 235 A CA 0.474 52.506 52.037 -0.009 0.000 0.784 235 A CB -0.392 18.602 19.000 -0.010 0.000 1.038 235 A HN 1.976 nan 8.150 nan 0.000 0.501 236 S N -0.116 115.564 115.700 -0.034 0.000 2.365 236 S HA -0.255 4.215 4.470 0.001 0.000 0.225 236 S C 1.595 176.165 174.600 -0.050 0.000 1.039 236 S CA 1.827 60.000 58.200 -0.046 0.000 1.033 236 S CB -0.626 62.536 63.200 -0.063 0.000 0.887 236 S HN 0.813 nan 8.310 nan 0.000 0.447 237 E N 0.603 120.773 120.200 -0.050 0.000 2.077 237 E HA -0.160 4.190 4.350 0.001 0.000 0.193 237 E C 2.311 178.880 176.600 -0.052 0.000 0.989 237 E CA 1.588 57.960 56.400 -0.048 0.000 0.800 237 E CB -0.298 29.388 29.700 -0.024 0.000 0.746 237 E HN 0.761 nan 8.360 nan 0.000 0.452 238 T N -0.337 114.194 114.554 -0.038 0.000 2.942 238 T HA -0.121 4.230 4.350 0.001 0.000 0.265 238 T C 1.873 176.550 174.700 -0.038 0.000 1.062 238 T CA 1.115 63.193 62.100 -0.037 0.000 1.139 238 T CB -0.055 68.802 68.868 -0.018 0.000 0.883 238 T HN -0.027 nan 8.240 nan 0.000 0.468 239 R N 1.277 121.756 120.500 -0.035 0.000 2.097 239 R HA 0.048 4.389 4.340 0.001 0.000 0.236 239 R C 2.629 178.905 176.300 -0.040 0.000 1.135 239 R CA 1.836 57.915 56.100 -0.034 0.000 0.934 239 R CB -0.664 29.614 30.300 -0.036 0.000 0.846 239 R HN 0.417 nan 8.270 nan 0.000 0.431 240 R N -0.004 120.466 120.500 -0.050 0.000 2.096 240 R HA -0.078 4.263 4.340 0.001 0.000 0.235 240 R C 2.415 178.662 176.300 -0.089 0.000 1.127 240 R CA 1.506 57.573 56.100 -0.055 0.000 0.968 240 R CB -0.514 29.755 30.300 -0.052 0.000 0.861 240 R HN 0.288 nan 8.270 nan 0.000 0.440 241 L N 0.452 121.600 121.223 -0.126 0.000 2.042 241 L HA -0.229 4.111 4.340 0.001 0.000 0.210 241 L C 2.304 179.125 176.870 -0.082 0.000 1.076 241 L CA 1.453 56.174 54.840 -0.198 0.000 0.749 241 L CB -0.290 41.653 42.059 -0.194 0.000 0.893 241 L HN 0.198 nan 8.230 nan 0.000 0.432 242 I N -1.597 118.951 120.570 -0.035 0.000 2.233 242 I HA -0.269 3.901 4.170 0.001 0.000 0.243 242 I C 2.752 178.877 176.117 0.013 0.000 1.093 242 I CA 0.908 62.211 61.300 0.005 0.000 1.380 242 I CB -0.348 37.656 38.000 0.006 0.000 1.067 242 I HN 0.126 nan 8.210 nan 0.000 0.413 243 S N 0.331 116.030 115.700 -0.003 0.000 2.378 243 S HA -0.274 4.197 4.470 0.001 0.000 0.229 243 S C 2.261 176.873 174.600 0.020 0.000 1.052 243 S CA 2.420 60.622 58.200 0.004 0.000 1.084 243 S CB -0.233 62.964 63.200 -0.005 0.000 0.950 243 S HN 0.436 nan 8.310 nan 0.000 0.440 244 S N 0.963 116.678 115.700 0.025 0.000 2.357 244 S HA 0.070 4.541 4.470 0.001 0.000 0.221 244 S C 2.240 176.902 174.600 0.103 0.000 1.031 244 S CA 0.920 59.160 58.200 0.065 0.000 0.982 244 S CB -0.689 62.562 63.200 0.085 0.000 0.853 244 S HN 0.686 nan 8.310 nan 0.000 0.458 245 A N 1.159 124.058 122.820 0.132 0.000 1.927 245 A HA -0.120 4.200 4.320 0.001 0.000 0.220 245 A C 2.318 179.946 177.584 0.074 0.000 1.185 245 A CA 1.802 53.922 52.037 0.137 0.000 0.639 245 A CB -0.942 18.142 19.000 0.138 0.000 0.820 245 A HN 0.358 nan 8.150 nan 0.000 0.451 246 V N -0.647 119.299 119.914 0.053 0.000 2.379 246 V HA -0.142 3.978 4.120 0.001 0.000 0.245 246 V C 3.028 179.136 176.094 0.024 0.000 1.044 246 V CA 1.682 64.002 62.300 0.033 0.000 1.036 246 V CB -1.012 30.826 31.823 0.026 0.000 0.664 246 V HN 0.630 nan 8.190 nan 0.000 0.453 247 A N 0.097 122.932 122.820 0.026 0.000 1.940 247 A HA -0.156 4.164 4.320 0.001 0.000 0.219 247 A C 2.419 180.012 177.584 0.016 0.000 1.176 247 A CA 2.138 54.186 52.037 0.018 0.000 0.631 247 A CB -0.751 18.261 19.000 0.020 0.000 0.814 247 A HN 0.563 nan 8.150 nan 0.000 0.446 248 A N -0.052 122.783 122.820 0.026 0.000 1.877 248 A HA -0.074 4.246 4.320 0.001 0.000 0.216 248 A C 2.161 179.747 177.584 0.005 0.000 1.186 248 A CA 1.613 53.659 52.037 0.015 0.000 0.620 248 A CB -0.678 18.333 19.000 0.019 0.000 0.822 248 A HN 0.500 nan 8.150 nan 0.000 0.443 249 L N -1.232 119.994 121.223 0.006 0.000 2.093 249 L HA -0.161 4.179 4.340 0.001 0.000 0.208 249 L C 2.533 179.389 176.870 -0.023 0.000 1.085 249 L CA 1.484 56.317 54.840 -0.012 0.000 0.755 249 L CB -0.658 41.396 42.059 -0.009 0.000 0.904 249 L HN 0.295 nan 8.230 nan 0.000 0.435 250 E N 0.793 120.986 120.200 -0.013 0.000 2.086 250 E HA -0.205 4.146 4.350 0.001 0.000 0.200 250 E C 2.160 178.749 176.600 -0.019 0.000 1.012 250 E CA 1.621 58.012 56.400 -0.015 0.000 0.812 250 E CB -0.446 29.250 29.700 -0.007 0.000 0.743 250 E HN 0.426 nan 8.360 nan 0.000 0.453 251 G N -2.247 106.545 108.800 -0.014 0.000 2.712 251 G HA2 0.185 4.146 3.960 0.001 0.000 0.212 251 G HA3 0.185 4.146 3.960 0.001 0.000 0.212 251 G C 0.996 175.885 174.900 -0.017 0.000 1.142 251 G CA 0.564 45.656 45.100 -0.013 0.000 0.789 251 G HN 0.519 nan 8.290 nan 0.000 0.535 252 G N -1.405 107.380 108.800 -0.025 0.000 2.260 252 G HA2 -0.177 3.784 3.960 0.001 0.000 0.179 252 G HA3 -0.177 3.784 3.960 0.001 0.000 0.179 252 G C 0.210 175.111 174.900 0.002 0.000 1.002 252 G CA -0.087 44.992 45.100 -0.036 0.000 0.677 252 G HN 0.550 nan 8.290 nan 0.000 0.486 253 V N 2.253 122.185 119.914 0.030 0.000 2.617 253 V HA 0.200 4.320 4.120 0.001 0.000 0.304 253 V C 1.847 178.006 176.094 0.109 0.000 1.040 253 V CA 0.829 63.182 62.300 0.088 0.000 1.149 253 V CB 0.732 32.568 31.823 0.021 0.000 0.914 253 V HN 0.404 nan 8.190 nan 0.000 0.487 254 H N 3.171 122.199 119.070 -0.070 0.000 2.307 254 H HA 0.177 4.733 4.556 0.001 0.000 0.303 254 H C 0.811 176.083 175.328 -0.095 0.000 1.073 254 H CA 1.155 57.151 56.048 -0.086 0.000 1.338 254 H CB 0.084 29.795 29.762 -0.085 0.000 1.389 254 H HN 0.391 nan 8.280 nan 0.000 0.503 255 R N 0.394 120.936 120.500 0.070 0.000 2.744 255 R HA 0.458 4.798 4.340 0.001 0.000 0.279 255 R C -1.197 175.104 176.300 0.002 0.000 0.977 255 R CA -0.922 55.187 56.100 0.015 0.000 0.906 255 R CB 2.755 33.059 30.300 0.007 0.000 1.197 255 R HN 0.092 nan 8.270 nan 0.000 0.463 256 V N 2.504 122.433 119.914 0.025 0.000 2.448 256 V HA 0.454 4.575 4.120 0.001 0.000 0.295 256 V C -0.965 175.159 176.094 0.051 0.000 1.025 256 V CA -0.435 61.874 62.300 0.016 0.000 0.859 256 V CB 1.793 33.635 31.823 0.032 0.000 0.988 256 V HN 0.679 nan 8.190 nan 0.000 0.431 257 Q N 6.194 126.003 119.800 0.014 0.000 2.337 257 Q HA 0.649 4.990 4.340 0.001 0.000 0.266 257 Q C -1.190 174.849 176.000 0.066 0.000 1.023 257 Q CA -0.704 55.121 55.803 0.036 0.000 0.829 257 Q CB 2.564 31.299 28.738 -0.003 0.000 1.306 257 Q HN 0.692 nan 8.270 nan 0.000 0.449 258 I N 3.725 124.348 120.570 0.088 0.000 2.406 258 I HA 0.462 4.633 4.170 0.001 0.000 0.290 258 I C -0.504 175.653 176.117 0.068 0.000 0.999 258 I CA -0.387 60.982 61.300 0.114 0.000 1.124 258 I CB 0.805 38.870 38.000 0.108 0.000 1.289 258 I HN 0.531 nan 8.210 nan 0.000 0.441 259 L N 4.342 125.606 121.223 0.068 0.000 2.283 259 L HA 0.521 4.861 4.340 0.001 0.000 0.259 259 L C 0.112 177.010 176.870 0.046 0.000 1.027 259 L CA -0.979 53.888 54.840 0.044 0.000 0.828 259 L CB 2.036 44.115 42.059 0.034 0.000 1.380 259 L HN 0.447 nan 8.230 nan 0.000 0.425 260 N N 0.644 119.364 118.700 0.035 0.000 2.415 260 N HA 0.139 4.879 4.740 0.001 0.000 0.246 260 N C 0.689 176.223 175.510 0.040 0.000 1.078 260 N CA -0.083 52.988 53.050 0.035 0.000 0.942 260 N CB 1.605 40.107 38.487 0.025 0.000 1.140 260 N HN 0.780 nan 8.380 nan 0.000 0.501 261 G N 2.004 110.834 108.800 0.050 0.000 2.882 261 G HA2 0.065 4.026 3.960 0.001 0.000 0.206 261 G HA3 0.065 4.026 3.960 0.001 0.000 0.206 261 G C 0.841 175.775 174.900 0.056 0.000 1.155 261 G CA 0.524 45.659 45.100 0.058 0.000 0.800 261 G HN 0.639 nan 8.290 nan 0.000 0.524 262 A N -0.671 122.175 122.820 0.044 0.000 2.419 262 A HA 0.747 5.068 4.320 0.001 0.000 0.233 262 A C 1.303 178.906 177.584 0.031 0.000 1.217 262 A CA 0.646 52.706 52.037 0.039 0.000 0.944 262 A CB 0.342 19.363 19.000 0.034 0.000 1.025 262 A HN 0.567 nan 8.150 nan 0.000 0.524 263 A N 1.458 124.295 122.820 0.028 0.000 2.396 263 A HA 0.469 4.790 4.320 0.001 0.000 0.279 263 A C -0.987 176.612 177.584 0.024 0.000 1.165 263 A CA -0.503 51.547 52.037 0.023 0.000 0.824 263 A CB -0.431 18.581 19.000 0.019 0.000 1.100 263 A HN 0.338 nan 8.150 nan 0.000 0.516 264 D N 2.282 122.695 120.400 0.021 0.000 2.554 264 D HA 0.325 4.966 4.640 0.001 0.000 0.251 264 D C 1.359 177.669 176.300 0.018 0.000 1.213 264 D CA 2.032 56.043 54.000 0.019 0.000 0.900 264 D CB 0.053 40.861 40.800 0.014 0.000 1.135 264 D HN 1.043 nan 8.370 nan 0.000 0.522 265 G N 1.894 110.708 108.800 0.023 0.000 2.176 265 G HA2 -0.389 3.572 3.960 0.001 0.000 0.253 265 G HA3 -0.389 3.572 3.960 0.001 0.000 0.253 265 G C 1.561 176.478 174.900 0.028 0.000 0.979 265 G CA 0.480 45.594 45.100 0.024 0.000 0.641 265 G HN 0.469 nan 8.290 nan 0.000 0.530 266 S N 0.016 115.732 115.700 0.026 0.000 2.401 266 S HA -0.204 4.266 4.470 0.001 0.000 0.236 266 S C 2.396 177.010 174.600 0.023 0.000 1.058 266 S CA 1.727 59.940 58.200 0.022 0.000 1.151 266 S CB -0.377 62.838 63.200 0.024 0.000 1.049 266 S HN 0.500 nan 8.310 nan 0.000 0.432 267 L N 0.322 121.565 121.223 0.034 0.000 2.051 267 L HA -0.206 4.135 4.340 0.001 0.000 0.214 267 L C 2.220 179.120 176.870 0.051 0.000 1.076 267 L CA 1.119 55.978 54.840 0.032 0.000 0.758 267 L CB -0.437 41.655 42.059 0.056 0.000 0.890 267 L HN 0.302 nan 8.230 nan 0.000 0.433 268 L N -0.945 120.342 121.223 0.106 0.000 2.093 268 L HA -0.209 4.131 4.340 0.001 0.000 0.208 268 L C 2.452 179.419 176.870 0.162 0.000 1.085 268 L CA 1.528 56.495 54.840 0.211 0.000 0.755 268 L CB -0.764 41.372 42.059 0.129 0.000 0.904 268 L HN 0.262 nan 8.230 nan 0.000 0.435 269 Q N -0.738 119.096 119.800 0.056 0.000 2.096 269 Q HA -0.192 4.149 4.340 0.001 0.000 0.197 269 Q C 2.127 178.106 176.000 -0.036 0.000 0.964 269 Q CA 1.087 56.898 55.803 0.013 0.000 0.838 269 Q CB 0.051 28.788 28.738 -0.002 0.000 0.906 269 Q HN 0.299 nan 8.270 nan 0.000 0.444 270 E N 0.243 120.413 120.200 -0.050 0.000 2.049 270 E HA -0.194 4.156 4.350 0.001 0.000 0.198 270 E C 1.614 178.077 176.600 -0.228 0.000 1.007 270 E CA 1.713 58.052 56.400 -0.102 0.000 0.809 270 E CB -0.320 29.333 29.700 -0.078 0.000 0.749 270 E HN 0.477 nan 8.360 nan 0.000 0.450 271 L N -1.377 119.661 121.223 -0.310 0.000 2.270 271 L HA 0.053 4.394 4.340 0.001 0.000 0.210 271 L C 0.882 177.198 176.870 -0.923 0.000 1.104 271 L CA 0.288 54.727 54.840 -0.669 0.000 0.804 271 L CB 0.060 41.562 42.059 -0.928 0.000 0.937 271 L HN 0.068 nan 8.230 nan 0.000 0.450 272 F N -0.823 118.955 119.950 -0.288 0.000 2.735 272 F HA 0.194 4.721 4.527 0.001 0.000 0.304 272 F C 0.773 176.448 175.800 -0.209 0.000 1.119 272 F CA -0.521 57.331 58.000 -0.246 0.000 1.280 272 F CB 0.270 39.217 39.000 -0.088 0.000 0.994 272 F HN -0.119 nan 8.300 nan 0.000 0.520 273 T N -4.148 110.270 114.554 -0.227 0.000 2.896 273 T HA 0.447 4.798 4.350 0.001 0.000 0.297 273 T C 0.956 175.597 174.700 -0.097 0.000 1.108 273 T CA -0.854 61.221 62.100 -0.041 0.000 1.004 273 T CB 2.226 71.101 68.868 0.011 0.000 1.159 273 T HN 0.060 nan 8.240 nan 0.000 0.499 274 R N 0.803 121.407 120.500 0.174 0.000 2.075 274 R HA -0.025 4.316 4.340 0.001 0.000 0.232 274 R C 2.025 178.413 176.300 0.148 0.000 1.126 274 R CA 2.027 58.282 56.100 0.258 0.000 0.963 274 R CB -0.430 30.082 30.300 0.353 0.000 0.858 274 R HN 0.713 nan 8.270 nan 0.000 0.435 275 N N -0.552 118.198 118.700 0.084 0.000 2.173 275 N HA 0.036 4.777 4.740 0.001 0.000 0.184 275 N C 0.779 176.296 175.510 0.012 0.000 1.025 275 N CA 0.490 53.567 53.050 0.045 0.000 0.852 275 N CB 0.196 38.694 38.487 0.018 0.000 0.998 275 N HN 0.280 nan 8.380 nan 0.000 0.427 276 G N 0.536 109.325 108.800 -0.017 0.000 2.698 276 G HA2 -0.144 3.817 3.960 0.001 0.000 0.225 276 G HA3 -0.144 3.817 3.960 0.001 0.000 0.225 276 G C -0.870 174.018 174.900 -0.019 0.000 1.345 276 G CA -0.178 44.900 45.100 -0.037 0.000 0.871 276 G HN 0.242 nan 8.290 nan 0.000 0.540 277 I N -1.580 118.979 120.570 -0.018 0.000 3.067 277 I HA 0.969 5.140 4.170 0.001 0.000 0.312 277 I C 1.238 177.351 176.117 -0.006 0.000 1.073 277 I CA -0.095 61.200 61.300 -0.008 0.000 1.016 277 I CB 0.936 38.934 38.000 -0.003 0.000 1.227 277 I HN 2.720 nan 8.210 nan 0.000 0.456 278 G N 1.433 110.233 108.800 -0.000 0.000 2.601 278 G HA2 -0.098 3.862 3.960 0.001 0.000 0.252 278 G HA3 -0.098 3.862 3.960 0.001 0.000 0.252 278 G C -0.297 174.606 174.900 0.005 0.000 1.294 278 G CA -0.061 45.042 45.100 0.006 0.000 0.912 278 G HN 0.935 nan 8.290 nan 0.000 0.574 279 T N 0.191 114.756 114.554 0.019 0.000 2.824 279 T HA 0.632 4.982 4.350 0.001 0.000 0.282 279 T C -0.166 174.565 174.700 0.052 0.000 0.993 279 T CA 0.526 62.640 62.100 0.024 0.000 0.967 279 T CB 1.596 70.484 68.868 0.034 0.000 0.960 279 T HN 1.061 nan 8.240 nan 0.000 0.441 280 S N 3.071 118.811 115.700 0.065 0.000 2.454 280 S HA 0.728 5.199 4.470 0.001 0.000 0.306 280 S C -0.618 174.146 174.600 0.273 0.000 1.100 280 S CA -0.749 57.556 58.200 0.174 0.000 1.087 280 S CB 0.156 63.514 63.200 0.264 0.000 1.019 280 S HN 0.553 nan 8.310 nan 0.000 0.480 281 I N 3.584 124.301 120.570 0.244 0.000 2.441 281 I HA 0.713 4.884 4.170 0.001 0.000 0.295 281 I C 0.097 176.321 176.117 0.178 0.000 0.994 281 I CA -0.771 60.674 61.300 0.241 0.000 1.144 281 I CB 1.838 39.924 38.000 0.143 0.000 1.314 281 I HN 0.698 nan 8.210 nan 0.000 0.445 282 A N 4.545 127.458 122.820 0.154 0.000 2.423 282 A HA 0.569 4.889 4.320 0.001 0.000 0.304 282 A C 0.547 178.105 177.584 -0.043 0.000 1.104 282 A CA -0.648 51.336 52.037 -0.088 0.000 0.757 282 A CB 1.789 20.479 19.000 -0.518 0.000 1.313 282 A HN 0.721 nan 8.150 nan 0.000 0.423 283 K N 0.628 120.978 120.400 -0.083 0.000 1.977 283 K HA -0.095 4.226 4.320 0.001 0.000 0.218 283 K C 0.631 177.203 176.600 -0.047 0.000 1.051 283 K CA 2.066 58.317 56.287 -0.059 0.000 0.953 283 K CB -0.091 32.359 32.500 -0.083 0.000 0.727 283 K HN 0.713 nan 8.250 nan 0.000 0.445 284 E N -0.451 119.699 120.200 -0.083 0.000 2.267 284 E HA 0.372 4.723 4.350 0.001 0.000 0.258 284 E C -0.719 175.854 176.600 -0.045 0.000 1.074 284 E CA -0.244 56.123 56.400 -0.054 0.000 0.915 284 E CB 1.208 30.868 29.700 -0.067 0.000 1.186 284 E HN 0.402 nan 8.360 nan 0.000 0.439 285 A N 1.099 123.929 122.820 0.017 0.000 2.561 285 A HA 0.075 4.395 4.320 0.001 0.000 0.234 285 A C -0.283 177.321 177.584 0.033 0.000 1.055 285 A CA 0.161 52.256 52.037 0.097 0.000 0.756 285 A CB -0.449 18.607 19.000 0.092 0.000 0.986 285 A HN 0.346 nan 8.150 nan 0.000 0.505 286 F N 0.991 120.873 119.950 -0.113 0.000 2.545 286 F HA 0.361 4.889 4.527 0.001 0.000 0.348 286 F C 0.867 176.544 175.800 -0.206 0.000 1.163 286 F CA 0.721 58.563 58.000 -0.263 0.000 1.331 286 F CB 0.216 38.933 39.000 -0.470 0.000 1.138 286 F HN 0.482 nan 8.300 nan 0.000 0.602 287 V N 1.152 121.023 119.914 -0.071 0.000 3.275 287 V HA -0.033 4.087 4.120 0.001 0.000 0.466 287 V C -0.484 175.585 176.094 -0.043 0.000 0.682 287 V CA 0.142 62.421 62.300 -0.034 0.000 2.001 287 V CB -1.569 30.292 31.823 0.063 0.000 2.461 287 V HN 1.174 nan 8.190 nan 0.000 0.497 288 S N 4.825 120.477 115.700 -0.079 0.000 2.556 288 S HA 0.932 5.403 4.470 0.001 0.000 0.271 288 S C -1.080 173.458 174.600 -0.105 0.000 1.135 288 S CA -1.023 57.133 58.200 -0.074 0.000 0.858 288 S CB 2.683 65.835 63.200 -0.080 0.000 1.114 288 S HN 0.823 nan 8.310 nan 0.000 0.468 289 I N 2.080 122.572 120.570 -0.131 0.000 2.433 289 I HA 0.602 4.772 4.170 0.001 0.000 0.292 289 I C -0.031 175.950 176.117 -0.227 0.000 1.001 289 I CA -0.781 60.380 61.300 -0.233 0.000 1.119 289 I CB 1.905 39.654 38.000 -0.418 0.000 1.289 289 I HN 0.764 nan 8.210 nan 0.000 0.438 290 R N 3.333 123.737 120.500 -0.161 0.000 2.854 290 R HA 0.619 4.959 4.340 0.001 0.000 0.271 290 R C -0.913 175.373 176.300 -0.023 0.000 0.994 290 R CA -1.176 54.883 56.100 -0.068 0.000 0.945 290 R CB 0.926 31.210 30.300 -0.026 0.000 1.194 290 R HN 0.388 nan 8.270 nan 0.000 0.476 291 Q N 1.493 121.313 119.800 0.033 0.000 2.286 291 Q HA 0.192 4.533 4.340 0.001 0.000 0.290 291 Q C -0.796 175.220 176.000 0.027 0.000 1.049 291 Q CA 0.374 56.201 55.803 0.040 0.000 0.923 291 Q CB 0.800 29.556 28.738 0.030 0.000 1.183 291 Q HN 0.703 nan 8.270 nan 0.000 0.383 292 A N 4.511 127.345 122.820 0.023 0.000 2.351 292 A HA 0.503 4.823 4.320 0.001 0.000 0.257 292 A C -0.849 176.663 177.584 -0.120 0.000 1.087 292 A CA -0.136 51.914 52.037 0.022 0.000 0.798 292 A CB 0.334 19.386 19.000 0.088 0.000 1.033 292 A HN 0.951 nan 8.150 nan 0.000 0.488 293 H N -0.882 118.200 119.070 0.020 0.000 2.908 293 H HA 0.359 4.916 4.556 0.001 0.000 0.350 293 H C 1.511 176.838 175.328 -0.002 0.000 1.217 293 H CA 0.195 56.250 56.048 0.012 0.000 1.168 293 H CB 1.841 31.605 29.762 0.005 0.000 1.891 293 H HN 0.712 nan 8.280 nan 0.000 0.566 294 S N -0.265 115.529 115.700 0.156 0.000 2.365 294 S HA -0.215 4.255 4.470 0.001 0.000 0.225 294 S C 2.342 176.974 174.600 0.054 0.000 1.039 294 S CA 1.179 59.419 58.200 0.068 0.000 1.033 294 S CB -1.117 62.116 63.200 0.054 0.000 0.887 294 S HN 0.832 nan 8.310 nan 0.000 0.447 295 G N 2.336 111.178 108.800 0.070 0.000 2.606 295 G HA2 -0.296 3.664 3.960 0.001 0.000 0.223 295 G HA3 -0.296 3.664 3.960 0.001 0.000 0.223 295 G C 1.005 175.955 174.900 0.082 0.000 1.106 295 G CA 1.431 46.565 45.100 0.057 0.000 0.745 295 G HN 0.607 nan 8.290 nan 0.000 0.597 296 D N -0.214 120.233 120.400 0.078 0.000 2.339 296 D HA 0.126 4.767 4.640 0.001 0.000 0.217 296 D C 2.367 178.698 176.300 0.052 0.000 1.050 296 D CA -0.206 53.851 54.000 0.095 0.000 0.856 296 D CB 0.216 41.036 40.800 0.032 0.000 0.922 296 D HN 0.380 nan 8.370 nan 0.000 0.518 297 I N 2.162 122.730 120.570 -0.003 0.000 2.163 297 I HA -0.190 3.980 4.170 0.001 0.000 0.243 297 I C -0.482 175.604 176.117 -0.053 0.000 1.085 297 I CA 1.271 62.536 61.300 -0.057 0.000 1.347 297 I CB -1.163 36.808 38.000 -0.048 0.000 1.044 297 I HN 0.005 nan 8.210 nan 0.000 0.408 298 P HA -0.167 nan 4.420 nan 0.000 0.223 298 P C 1.289 178.481 177.300 -0.180 0.000 1.151 298 P CA 1.612 64.636 63.100 -0.127 0.000 0.787 298 P CB -0.315 31.278 31.700 -0.178 0.000 0.788 299 H N -0.526 118.513 119.070 -0.051 0.000 2.428 299 H HA 0.072 4.628 4.556 0.001 0.000 0.296 299 H C 2.156 177.455 175.328 -0.049 0.000 1.062 299 H CA 0.950 56.969 56.048 -0.049 0.000 1.350 299 H CB -0.187 29.542 29.762 -0.056 0.000 1.403 299 H HN 0.209 nan 8.280 nan 0.000 0.533 300 I N 0.364 120.951 120.570 0.029 0.000 2.400 300 I HA -0.112 4.059 4.170 0.001 0.000 0.248 300 I C 2.784 178.884 176.117 -0.029 0.000 1.109 300 I CA 0.619 61.900 61.300 -0.033 0.000 1.425 300 I CB -0.168 37.723 38.000 -0.182 0.000 1.094 300 I HN 0.094 nan 8.210 nan 0.000 0.425 301 A N 1.093 123.891 122.820 -0.037 0.000 1.873 301 A HA -0.295 4.026 4.320 0.001 0.000 0.218 301 A C 2.525 180.096 177.584 -0.021 0.000 1.193 301 A CA 2.385 54.407 52.037 -0.024 0.000 0.629 301 A CB -1.068 17.915 19.000 -0.029 0.000 0.826 301 A HN 0.430 nan 8.150 nan 0.000 0.447 302 A N -1.243 121.561 122.820 -0.026 0.000 1.933 302 A HA -0.011 4.309 4.320 0.001 0.000 0.218 302 A C 1.999 179.590 177.584 0.012 0.000 1.175 302 A CA 1.658 53.688 52.037 -0.013 0.000 0.628 302 A CB -0.491 18.494 19.000 -0.025 0.000 0.814 302 A HN 0.445 nan 8.150 nan 0.000 0.444 303 L N -1.085 120.154 121.223 0.027 0.000 2.265 303 L HA -0.033 4.307 4.340 0.001 0.000 0.215 303 L C 1.792 178.673 176.870 0.019 0.000 1.117 303 L CA 1.528 56.393 54.840 0.040 0.000 0.782 303 L CB -0.649 41.445 42.059 0.058 0.000 0.914 303 L HN 0.384 nan 8.230 nan 0.000 0.441 304 I N -2.515 118.053 120.570 -0.002 0.000 4.139 304 I HA 0.037 4.208 4.170 0.001 0.000 0.320 304 I C 2.329 178.425 176.117 -0.034 0.000 1.290 304 I CA 0.151 61.436 61.300 -0.025 0.000 1.253 304 I CB -0.156 37.811 38.000 -0.055 0.000 1.122 304 I HN -0.002 nan 8.210 nan 0.000 0.421 305 R N 1.333 121.818 120.500 -0.024 0.000 2.159 305 R HA -0.205 4.136 4.340 0.001 0.000 0.249 305 R C -0.700 175.590 176.300 -0.017 0.000 1.136 305 R CA 2.261 58.349 56.100 -0.020 0.000 0.951 305 R CB -1.415 28.878 30.300 -0.012 0.000 0.876 305 R HN 0.272 nan 8.270 nan 0.000 0.440 306 P HA 0.039 nan 4.420 nan 0.000 0.249 306 P C -0.337 176.954 177.300 -0.015 0.000 1.241 306 P CA 0.703 63.797 63.100 -0.010 0.000 0.781 306 P CB 0.111 31.808 31.700 -0.005 0.000 1.088 313 L N -0.803 120.399 121.223 -0.035 0.000 2.731 313 L HA 0.527 4.868 4.340 0.001 0.000 0.256 313 L C -1.319 175.550 176.870 -0.002 0.000 0.947 313 L CA -0.564 54.224 54.840 -0.087 0.000 0.914 313 L CB 1.383 43.335 42.059 -0.178 0.000 1.470 313 L HN -0.046 nan 8.230 nan 0.000 0.421 314 L N 1.044 122.339 121.223 0.119 0.000 2.600 314 L HA 0.499 4.839 4.340 0.001 0.000 0.179 314 L C -0.261 176.851 176.870 0.403 0.000 1.609 314 L CA 0.278 55.286 54.840 0.280 0.000 3.107 314 L CB -0.308 41.908 42.059 0.261 0.000 2.940 314 L HN 0.989 nan 8.230 nan 0.000 0.916 315 H N 1.154 120.226 119.070 0.003 0.000 3.074 315 H HA -0.096 4.461 4.556 0.001 0.000 0.321 315 H C 0.488 175.824 175.328 0.014 0.000 0.981 315 H CA 0.883 56.943 56.048 0.020 0.000 1.019 315 H CB -1.004 28.780 29.762 0.037 0.000 1.593 315 H HN 0.537 nan 8.280 nan 0.000 0.355 316 R N -0.163 120.400 120.500 0.105 0.000 3.969 316 R HA 0.143 4.484 4.340 0.001 0.000 0.120 316 R C -0.096 176.224 176.300 0.034 0.000 0.681 316 R CA 0.521 56.658 56.100 0.061 0.000 1.259 316 R CB -0.138 30.189 30.300 0.045 0.000 1.619 316 R HN 0.284 nan 8.270 nan 0.000 0.452 317 S N 3.279 118.992 115.700 0.022 0.000 2.422 317 S HA 0.434 4.905 4.470 0.001 0.000 0.283 317 S C -0.207 174.394 174.600 0.002 0.000 1.163 317 S CA -0.345 57.861 58.200 0.010 0.000 1.054 317 S CB 0.764 63.968 63.200 0.006 0.000 0.967 317 S HN 0.515 nan 8.310 nan 0.000 0.499 318 R N 0.763 121.263 120.500 -0.000 0.000 3.541 318 R HA -0.221 4.119 4.340 0.001 0.000 0.594 318 R C -0.705 175.591 176.300 -0.008 0.000 0.241 318 R CA 0.781 56.877 56.100 -0.007 0.000 1.834 318 R CB -1.114 29.177 30.300 -0.015 0.000 0.914 318 R HN 0.537 nan 8.270 nan 0.000 0.604 319 E N -1.232 118.957 120.200 -0.018 0.000 2.447 319 E HA 0.316 4.666 4.350 0.001 0.000 0.258 319 E C -0.203 176.381 176.600 -0.027 0.000 0.916 319 E CA -0.032 56.353 56.400 -0.024 0.000 0.846 319 E CB 0.272 29.975 29.700 0.005 0.000 1.517 319 E HN 0.744 nan 8.360 nan 0.000 0.418 320 Y N -0.418 119.750 120.300 -0.220 0.000 2.452 320 Y HA 0.307 4.858 4.550 0.001 0.000 0.262 320 Y C 1.570 177.383 175.900 -0.146 0.000 1.089 320 Y CA 0.087 58.023 58.100 -0.273 0.000 1.262 320 Y CB 0.381 38.692 38.460 -0.249 0.000 1.236 320 Y HN 0.376 nan 8.280 nan 0.000 0.512 321 L N 1.117 122.487 121.223 0.244 0.000 2.129 321 L HA -0.200 4.141 4.340 0.001 0.000 0.212 321 L C 1.880 178.745 176.870 -0.008 0.000 1.087 321 L CA 1.829 56.776 54.840 0.178 0.000 0.757 321 L CB -0.198 41.960 42.059 0.165 0.000 0.896 321 L HN 0.432 nan 8.230 nan 0.000 0.434 322 E N 0.013 120.183 120.200 -0.050 0.000 2.015 322 E HA -0.182 4.169 4.350 0.001 0.000 0.191 322 E C 1.800 178.333 176.600 -0.111 0.000 0.991 322 E CA 1.201 57.559 56.400 -0.071 0.000 0.802 322 E CB -0.267 29.395 29.700 -0.064 0.000 0.759 322 E HN 0.583 nan 8.360 nan 0.000 0.447 323 N N 0.136 118.699 118.700 -0.228 0.000 2.395 323 N HA -0.040 4.700 4.740 0.001 0.000 0.175 323 N C 0.749 176.175 175.510 -0.140 0.000 1.029 323 N CA 0.533 53.446 53.050 -0.228 0.000 0.897 323 N CB -0.043 38.259 38.487 -0.308 0.000 0.991 323 N HN 0.386 nan 8.380 nan 0.000 0.441 324 H N -0.403 118.468 119.070 -0.331 0.000 2.488 324 H HA 0.189 4.745 4.556 0.001 0.000 0.294 324 H C 1.242 176.527 175.328 -0.070 0.000 1.088 324 H CA -0.492 55.339 56.048 -0.363 0.000 1.086 324 H CB 0.550 29.778 29.762 -0.891 0.000 1.569 324 H HN -0.019 nan 8.280 nan 0.000 0.548 325 I N 1.621 122.243 120.570 0.087 0.000 2.194 325 I HA -0.306 3.865 4.170 0.001 0.000 0.246 325 I C 2.265 178.497 176.117 0.192 0.000 1.093 325 I CA 1.712 63.097 61.300 0.141 0.000 1.355 325 I CB -0.117 37.890 38.000 0.011 0.000 1.046 325 I HN 0.275 nan 8.210 nan 0.000 0.413 326 S N 0.198 115.940 115.700 0.070 0.000 2.555 326 S HA -0.109 4.361 4.470 0.001 0.000 0.230 326 S C 1.464 176.087 174.600 0.039 0.000 0.978 326 S CA 0.609 58.814 58.200 0.008 0.000 0.934 326 S CB -0.871 62.296 63.200 -0.056 0.000 0.766 326 S HN 0.780 nan 8.310 nan 0.000 0.533 327 E N -0.082 120.154 120.200 0.060 0.000 2.445 327 E HA 0.192 4.542 4.350 0.001 0.000 0.189 327 E C -0.688 175.880 176.600 -0.053 0.000 1.069 327 E CA -0.427 55.963 56.400 -0.016 0.000 0.871 327 E CB -0.223 29.421 29.700 -0.094 0.000 0.991 327 E HN 0.530 nan 8.360 nan 0.000 0.481 328 F N 1.561 121.540 119.950 0.048 0.000 2.422 328 F HA 0.309 4.837 4.527 0.001 0.000 0.333 328 F C 0.256 176.089 175.800 0.056 0.000 1.095 328 F CA -0.628 57.415 58.000 0.072 0.000 1.038 328 F CB 1.904 40.945 39.000 0.068 0.000 1.156 328 F HN -0.164 nan 8.300 nan 0.000 0.483 329 S N 4.424 120.292 115.700 0.279 0.000 2.532 329 S HA 0.719 5.190 4.470 0.001 0.000 0.301 329 S C -0.749 173.930 174.600 0.131 0.000 1.083 329 S CA -0.776 57.516 58.200 0.153 0.000 1.025 329 S CB 1.649 64.920 63.200 0.117 0.000 1.056 329 S HN 0.443 nan 8.310 nan 0.000 0.494 330 I N 0.399 120.990 120.570 0.035 0.000 2.509 330 I HA 0.594 4.765 4.170 0.001 0.000 0.293 330 I C -1.075 175.013 176.117 -0.048 0.000 1.020 330 I CA -1.030 60.279 61.300 0.016 0.000 1.088 330 I CB 1.486 39.482 38.000 -0.006 0.000 1.267 330 I HN 0.567 nan 8.210 nan 0.000 0.430 331 L N 5.724 126.926 121.223 -0.034 0.000 2.289 331 L HA 0.496 4.837 4.340 0.001 0.000 0.285 331 L C -0.167 176.649 176.870 -0.091 0.000 1.049 331 L CA 0.086 54.877 54.840 -0.081 0.000 0.804 331 L CB 1.050 43.062 42.059 -0.079 0.000 1.195 331 L HN 0.858 nan 8.230 nan 0.000 0.428 332 E N 2.606 122.737 120.200 -0.116 0.000 2.266 332 E HA 0.324 4.675 4.350 0.001 0.000 0.268 332 E C -1.531 175.044 176.600 -0.042 0.000 0.879 332 E CA -0.941 55.390 56.400 -0.115 0.000 0.762 332 E CB 1.823 31.432 29.700 -0.151 0.000 1.199 332 E HN 0.699 nan 8.360 nan 0.000 0.422 333 H N 1.700 120.753 119.070 -0.029 0.000 2.511 333 H HA 0.166 4.723 4.556 0.001 0.000 0.328 333 H C -0.648 174.780 175.328 0.166 0.000 1.044 333 H CA -0.351 55.785 56.048 0.147 0.000 1.212 333 H CB 1.093 31.094 29.762 0.398 0.000 1.428 333 H HN 0.715 nan 8.280 nan 0.000 0.483 334 D N 3.995 124.349 120.400 -0.075 0.000 2.692 334 D HA -0.205 4.436 4.640 0.001 0.000 0.233 334 D C 1.139 177.461 176.300 0.038 0.000 1.172 334 D CA 2.201 56.215 54.000 0.025 0.000 0.636 334 D CB -1.254 39.767 40.800 0.369 0.000 1.028 334 D HN 1.168 nan 8.370 nan 0.000 0.419 335 G N -0.573 108.195 108.800 -0.052 0.000 2.199 335 G HA2 -0.305 3.655 3.960 0.001 0.000 0.254 335 G HA3 -0.305 3.655 3.960 0.001 0.000 0.254 335 G C 0.147 174.954 174.900 -0.155 0.000 0.982 335 G CA 0.170 45.219 45.100 -0.085 0.000 0.632 335 G HN 0.534 nan 8.290 nan 0.000 0.529 336 N N 0.949 119.533 118.700 -0.194 0.000 2.425 336 N HA 0.447 5.187 4.740 0.001 0.000 0.268 336 N C 0.307 175.447 175.510 -0.618 0.000 0.991 336 N CA -0.375 52.398 53.050 -0.461 0.000 0.931 336 N CB 1.324 39.434 38.487 -0.629 0.000 1.130 336 N HN 0.236 nan 8.380 nan 0.000 0.493 337 L N 3.169 124.096 121.223 -0.494 0.000 2.385 337 L HA 0.131 4.472 4.340 0.001 0.000 0.281 337 L C 0.423 177.136 176.870 -0.261 0.000 1.106 337 L CA 0.095 54.735 54.840 -0.334 0.000 0.856 337 L CB -0.128 41.735 42.059 -0.326 0.000 1.186 337 L HN 0.611 nan 8.230 nan 0.000 0.453 338 Y N 1.753 122.060 120.300 0.012 0.000 2.444 338 Y HA 0.316 4.867 4.550 0.001 0.000 0.252 338 Y C 1.340 177.286 175.900 0.077 0.000 1.091 338 Y CA -0.288 57.856 58.100 0.074 0.000 1.276 338 Y CB 1.483 40.039 38.460 0.159 0.000 1.170 338 Y HN 0.673 nan 8.280 nan 0.000 0.517 339 G N -0.740 108.167 108.800 0.177 0.000 2.649 339 G HA2 0.512 4.473 3.960 0.001 0.000 0.290 339 G HA3 0.512 4.473 3.960 0.001 0.000 0.290 339 G C -1.775 173.190 174.900 0.109 0.000 1.426 339 G CA -0.357 44.827 45.100 0.141 0.000 0.794 339 G HN 0.151 nan 8.290 nan 0.000 0.483 340 C N -1.897 117.484 119.300 0.135 0.000 3.288 340 C HA 1.039 5.500 4.460 0.001 0.000 0.318 340 C C -0.189 174.936 174.990 0.225 0.000 1.356 340 C CA -0.278 58.858 59.018 0.196 0.000 1.359 340 C CB 1.128 29.017 27.740 0.250 0.000 1.688 340 C HN 2.308 nan 8.230 nan 0.000 0.467 341 A N 0.415 123.395 122.820 0.266 0.000 2.594 341 A HA 1.004 5.324 4.320 0.001 0.000 0.295 341 A C -0.770 176.844 177.584 0.050 0.000 1.071 341 A CA 0.198 52.345 52.037 0.183 0.000 0.685 341 A CB 1.155 20.256 19.000 0.168 0.000 1.285 341 A HN 2.682 nan 8.150 nan 0.000 0.405 342 A N 0.493 123.193 122.820 -0.200 0.000 2.365 342 A HA 0.734 5.054 4.320 0.001 0.000 0.318 342 A C -1.299 176.185 177.584 -0.166 0.000 1.091 342 A CA -0.490 51.252 52.037 -0.492 0.000 0.763 342 A CB 1.260 19.437 19.000 -1.371 0.000 1.248 342 A HN 1.736 nan 8.150 nan 0.000 0.442 343 L N 1.824 122.986 121.223 -0.102 0.000 2.272 343 L HA 0.431 4.771 4.340 0.001 0.000 0.284 343 L C -0.181 176.694 176.870 0.008 0.000 1.045 343 L CA -0.093 54.748 54.840 0.003 0.000 0.842 343 L CB 0.233 42.310 42.059 0.031 0.000 1.224 343 L HN 0.619 nan 8.230 nan 0.000 0.430 344 K N 2.804 123.250 120.400 0.077 0.000 2.349 344 K HA 0.378 4.699 4.320 0.001 0.000 0.288 344 K C 0.208 176.920 176.600 0.186 0.000 1.058 344 K CA -0.057 56.278 56.287 0.080 0.000 0.953 344 K CB 0.580 33.163 32.500 0.139 0.000 0.997 344 K HN 0.711 nan 8.250 nan 0.000 0.477 345 T N -0.023 114.526 114.554 -0.008 0.000 2.925 345 T HA 0.603 4.954 4.350 0.001 0.000 0.285 345 T C -0.289 174.362 174.700 -0.082 0.000 1.021 345 T CA -0.675 61.492 62.100 0.112 0.000 1.042 345 T CB 0.572 69.457 68.868 0.028 0.000 1.037 345 T HN 0.310 nan 8.240 nan 0.000 0.481 346 F N -0.357 119.588 119.950 -0.009 0.000 2.835 346 F HA 0.688 5.215 4.527 0.001 0.000 0.373 346 F C 1.938 177.731 175.800 -0.012 0.000 1.209 346 F CA -1.052 56.941 58.000 -0.013 0.000 1.082 346 F CB 0.503 39.492 39.000 -0.018 0.000 1.472 346 F HN 0.721 nan 8.300 nan 0.000 0.519 347 A N -0.346 122.610 122.820 0.227 0.000 1.858 347 A HA -0.088 4.232 4.320 0.001 0.000 0.216 347 A C 0.461 178.105 177.584 0.100 0.000 1.190 347 A CA 1.257 53.364 52.037 0.116 0.000 0.617 347 A CB -0.906 18.152 19.000 0.098 0.000 0.827 347 A HN 0.664 nan 8.150 nan 0.000 0.443 348 E N -0.135 120.131 120.200 0.110 0.000 2.351 348 E HA 0.440 4.791 4.350 0.001 0.000 0.266 348 E C 0.837 177.488 176.600 0.085 0.000 1.031 348 E CA 0.469 56.911 56.400 0.071 0.000 0.911 348 E CB 0.813 30.535 29.700 0.036 0.000 0.986 348 E HN 0.374 nan 8.360 nan 0.000 0.446 349 A N 4.127 126.982 122.820 0.059 0.000 2.014 349 A HA -0.133 4.188 4.320 0.001 0.000 0.218 349 A C 1.152 178.765 177.584 0.049 0.000 1.163 349 A CA 1.324 53.393 52.037 0.052 0.000 0.652 349 A CB -0.091 18.927 19.000 0.030 0.000 0.808 349 A HN 0.695 nan 8.150 nan 0.000 0.449 350 D N -1.190 119.237 120.400 0.045 0.000 2.615 350 D HA 0.203 4.844 4.640 0.001 0.000 0.236 350 D C -0.334 175.998 176.300 0.052 0.000 1.233 350 D CA -0.202 53.817 54.000 0.031 0.000 0.829 350 D CB -0.576 40.229 40.800 0.009 0.000 1.024 350 D HN 0.232 nan 8.370 nan 0.000 0.490 351 C N -0.328 119.029 119.300 0.096 0.000 2.779 351 C HA 0.969 5.429 4.460 0.001 0.000 0.314 351 C C 0.619 175.701 174.990 0.154 0.000 1.231 351 C CA -0.515 58.596 59.018 0.155 0.000 1.652 351 C CB 1.554 29.370 27.740 0.126 0.000 2.198 351 C HN 0.471 nan 8.230 nan 0.000 0.483 352 G N 0.310 109.222 108.800 0.187 0.000 2.692 352 G HA2 0.661 4.621 3.960 0.001 0.000 0.291 352 G HA3 0.661 4.621 3.960 0.001 0.000 0.291 352 G C -2.224 172.806 174.900 0.217 0.000 1.423 352 G CA -0.148 45.079 45.100 0.212 0.000 0.843 352 G HN 0.741 nan 8.290 nan 0.000 0.486 353 E N -0.013 120.345 120.200 0.263 0.000 2.224 353 E HA 0.391 4.742 4.350 0.001 0.000 0.265 353 E C -1.415 175.282 176.600 0.161 0.000 0.878 353 E CA -0.818 55.708 56.400 0.210 0.000 0.759 353 E CB 2.436 32.299 29.700 0.271 0.000 1.164 353 E HN 0.292 nan 8.360 nan 0.000 0.414 354 I N 4.061 124.697 120.570 0.110 0.000 2.307 354 I HA 0.411 4.582 4.170 0.001 0.000 0.287 354 I C -0.801 175.364 176.117 0.080 0.000 1.054 354 I CA -0.250 61.109 61.300 0.099 0.000 1.218 354 I CB 0.243 38.327 38.000 0.140 0.000 1.398 354 I HN 0.526 nan 8.210 nan 0.000 0.475 355 A N 4.811 127.675 122.820 0.074 0.000 2.344 355 A HA 0.634 4.954 4.320 0.001 0.000 0.307 355 A C 0.879 178.524 177.584 0.101 0.000 1.151 355 A CA -0.038 52.051 52.037 0.086 0.000 0.842 355 A CB 0.660 19.709 19.000 0.081 0.000 1.350 355 A HN 0.996 nan 8.150 nan 0.000 0.459 356 C N -1.614 117.763 119.300 0.128 0.000 4.392 356 C HA -0.132 4.329 4.460 0.001 0.000 0.280 356 C C 0.584 175.670 174.990 0.159 0.000 1.381 356 C CA 0.149 59.269 59.018 0.171 0.000 1.871 356 C CB -3.125 24.821 27.740 0.344 0.000 1.323 356 C HN 1.065 nan 8.230 nan 0.000 0.772 357 L N 1.341 122.640 121.223 0.127 0.000 2.660 357 L HA 0.416 4.756 4.340 0.001 0.000 0.272 357 L C 0.354 177.229 176.870 0.009 0.000 1.194 357 L CA 1.491 56.381 54.840 0.083 0.000 0.945 357 L CB -0.172 41.934 42.059 0.079 0.000 1.212 357 L HN 0.595 nan 8.230 nan 0.000 0.490 358 A N 4.819 127.655 122.820 0.027 0.000 2.488 358 A HA 0.719 5.040 4.320 0.001 0.000 0.295 358 A C -1.442 176.160 177.584 0.030 0.000 1.045 358 A CA -0.600 51.439 52.037 0.004 0.000 0.703 358 A CB 1.462 20.486 19.000 0.040 0.000 1.271 358 A HN 0.424 nan 8.150 nan 0.000 0.400 359 V N 2.115 122.030 119.914 0.001 0.000 2.604 359 V HA 0.559 4.680 4.120 0.001 0.000 0.305 359 V C 0.662 176.791 176.094 0.058 0.000 1.043 359 V CA -0.472 61.867 62.300 0.066 0.000 0.888 359 V CB 1.964 33.821 31.823 0.057 0.000 0.995 359 V HN 1.134 nan 8.190 nan 0.000 0.429 360 S N 4.387 120.162 115.700 0.126 0.000 2.560 360 S HA 0.142 4.613 4.470 0.001 0.000 0.284 360 S C -1.821 172.800 174.600 0.035 0.000 1.327 360 S CA -0.680 57.581 58.200 0.103 0.000 1.055 360 S CB 0.570 63.882 63.200 0.186 0.000 0.868 360 S HN 0.611 nan 8.310 nan 0.000 0.506 361 P HA -0.177 nan 4.420 nan 0.000 0.217 361 P C 1.644 178.917 177.300 -0.045 0.000 1.148 361 P CA 1.232 64.318 63.100 -0.024 0.000 0.828 361 P CB -0.016 31.676 31.700 -0.014 0.000 0.783 362 Q N -0.661 119.124 119.800 -0.026 0.000 2.096 362 Q HA -0.177 4.164 4.340 0.001 0.000 0.208 362 Q C 1.842 177.730 176.000 -0.188 0.000 0.993 362 Q CA 2.036 57.798 55.803 -0.068 0.000 0.862 362 Q CB -0.828 27.909 28.738 -0.002 0.000 0.915 362 Q HN 0.265 nan 8.270 nan 0.000 0.416 363 A N 0.246 122.909 122.820 -0.261 0.000 2.348 363 A HA 0.084 4.404 4.320 0.001 0.000 0.224 363 A C 0.511 177.890 177.584 -0.342 0.000 1.227 363 A CA -0.272 51.514 52.037 -0.420 0.000 0.885 363 A CB 0.202 18.806 19.000 -0.659 0.000 0.933 363 A HN 0.240 nan 8.150 nan 0.000 0.506 364 Q N 0.733 120.413 119.800 -0.200 0.000 2.428 364 Q HA 0.102 4.443 4.340 0.001 0.000 0.276 364 Q C -0.494 175.395 176.000 -0.184 0.000 1.059 364 Q CA 0.636 56.341 55.803 -0.163 0.000 0.923 364 Q CB 0.214 28.886 28.738 -0.110 0.000 1.283 364 Q HN 0.468 nan 8.270 nan 0.000 0.447 365 D N 0.479 120.797 120.400 -0.136 0.000 2.947 365 D HA -0.139 4.501 4.640 0.001 0.000 0.224 365 D C 0.107 176.310 176.300 -0.161 0.000 1.132 365 D CA 0.848 54.789 54.000 -0.099 0.000 0.801 365 D CB -1.156 39.598 40.800 -0.077 0.000 1.097 365 D HN 0.874 nan 8.370 nan 0.000 0.431 366 G N -0.901 107.735 108.800 -0.273 0.000 3.979 366 G HA2 0.460 4.420 3.960 0.001 0.000 0.287 366 G HA3 0.460 4.420 3.960 0.001 0.000 0.287 366 G C 1.124 175.867 174.900 -0.262 0.000 1.011 366 G CA 0.703 45.585 45.100 -0.363 0.000 0.818 366 G HN 0.734 nan 8.290 nan 0.000 0.470 367 G N -0.000 108.756 108.800 -0.073 0.000 2.195 367 G HA2 -0.377 3.583 3.960 0.001 0.000 0.246 367 G HA3 -0.377 3.583 3.960 0.001 0.000 0.246 367 G C 1.104 176.164 174.900 0.267 0.000 0.984 367 G CA 0.576 45.740 45.100 0.107 0.000 0.633 367 G HN 0.492 nan 8.290 nan 0.000 0.525 368 Y N 0.629 120.981 120.300 0.086 0.000 2.224 368 Y HA 0.001 4.551 4.550 0.001 0.000 0.289 368 Y C 3.063 179.026 175.900 0.105 0.000 1.146 368 Y CA 0.649 58.806 58.100 0.095 0.000 1.182 368 Y CB -0.279 38.226 38.460 0.075 0.000 0.983 368 Y HN 0.349 nan 8.280 nan 0.000 0.524 369 G N 0.590 109.534 108.800 0.242 0.000 2.480 369 G HA2 -0.370 3.590 3.960 0.001 0.000 0.216 369 G HA3 -0.370 3.590 3.960 0.001 0.000 0.216 369 G C 1.281 176.392 174.900 0.351 0.000 1.200 369 G CA 1.359 46.556 45.100 0.161 0.000 0.782 369 G HN 0.421 nan 8.290 nan 0.000 0.554 370 E N 0.533 120.998 120.200 0.443 0.000 2.086 370 E HA -0.213 4.138 4.350 0.001 0.000 0.200 370 E C 2.546 179.308 176.600 0.270 0.000 1.012 370 E CA 1.567 58.173 56.400 0.343 0.000 0.812 370 E CB -0.244 29.581 29.700 0.208 0.000 0.743 370 E HN 0.464 nan 8.360 nan 0.000 0.453 371 R N -0.185 120.465 120.500 0.250 0.000 2.091 371 R HA -0.116 4.225 4.340 0.001 0.000 0.238 371 R C 2.645 179.078 176.300 0.221 0.000 1.136 371 R CA 1.590 57.820 56.100 0.216 0.000 0.959 371 R CB -0.480 29.946 30.300 0.209 0.000 0.856 371 R HN 0.269 nan 8.270 nan 0.000 0.437 372 L N 0.323 121.679 121.223 0.222 0.000 1.989 372 L HA -0.228 4.112 4.340 0.001 0.000 0.211 372 L C 2.423 179.455 176.870 0.270 0.000 1.071 372 L CA 0.936 55.909 54.840 0.223 0.000 0.749 372 L CB -0.505 41.663 42.059 0.182 0.000 0.890 372 L HN 0.205 nan 8.230 nan 0.000 0.431 373 L N 0.172 121.570 121.223 0.292 0.000 1.990 373 L HA -0.228 4.113 4.340 0.001 0.000 0.213 373 L C 2.641 179.670 176.870 0.265 0.000 1.072 373 L CA 2.177 57.211 54.840 0.323 0.000 0.755 373 L CB -0.856 41.446 42.059 0.405 0.000 0.889 373 L HN 0.185 nan 8.230 nan 0.000 0.432 374 A N -1.237 121.723 122.820 0.233 0.000 1.903 374 A HA -0.373 3.947 4.320 0.001 0.000 0.219 374 A C 2.312 180.001 177.584 0.175 0.000 1.191 374 A CA 2.175 54.320 52.037 0.181 0.000 0.638 374 A CB -1.279 17.819 19.000 0.162 0.000 0.823 374 A HN 0.797 nan 8.150 nan 0.000 0.451 375 H N 0.279 119.422 119.070 0.122 0.000 2.352 375 H HA -0.107 4.450 4.556 0.001 0.000 0.299 375 H C 1.686 177.070 175.328 0.095 0.000 1.097 375 H CA 2.135 58.242 56.048 0.098 0.000 1.311 375 H CB -0.220 29.597 29.762 0.091 0.000 1.377 375 H HN 0.579 nan 8.280 nan 0.000 0.504 376 I N -0.511 120.133 120.570 0.124 0.000 3.030 376 I HA 0.020 4.191 4.170 0.001 0.000 0.270 376 I C 2.161 178.309 176.117 0.053 0.000 1.211 376 I CA 0.811 62.152 61.300 0.069 0.000 1.479 376 I CB -0.685 37.407 38.000 0.153 0.000 1.105 376 I HN 0.415 nan 8.210 nan 0.000 0.447 377 I N -0.109 120.515 120.570 0.090 0.000 2.361 377 I HA -0.175 3.996 4.170 0.001 0.000 0.251 377 I C 1.438 177.558 176.117 0.004 0.000 1.133 377 I CA 1.684 63.023 61.300 0.066 0.000 1.413 377 I CB -0.806 37.249 38.000 0.092 0.000 1.073 377 I HN 0.067 nan 8.210 nan 0.000 0.424 378 D N 1.426 121.805 120.400 -0.035 0.000 2.137 378 D HA -0.122 4.518 4.640 0.001 0.000 0.202 378 D C 2.080 178.315 176.300 -0.108 0.000 0.970 378 D CA 1.108 55.064 54.000 -0.072 0.000 0.837 378 D CB -0.288 40.458 40.800 -0.091 0.000 0.981 378 D HN 0.426 nan 8.370 nan 0.000 0.475 379 K N 0.778 121.072 120.400 -0.176 0.000 2.032 379 K HA -0.136 4.184 4.320 0.001 0.000 0.209 379 K C 2.017 178.585 176.600 -0.054 0.000 1.048 379 K CA 1.358 57.565 56.287 -0.133 0.000 0.927 379 K CB -0.050 32.365 32.500 -0.142 0.000 0.712 379 K HN 0.049 nan 8.250 nan 0.000 0.441 380 A N 1.259 124.062 122.820 -0.028 0.000 1.845 380 A HA -0.215 4.105 4.320 0.001 0.000 0.215 380 A C 2.120 179.694 177.584 -0.017 0.000 1.195 380 A CA 1.780 53.816 52.037 -0.001 0.000 0.616 380 A CB -0.697 18.316 19.000 0.022 0.000 0.832 380 A HN 0.369 nan 8.150 nan 0.000 0.443 381 R N -0.806 119.677 120.500 -0.028 0.000 2.112 381 R HA -0.190 4.151 4.340 0.001 0.000 0.242 381 R C 2.153 178.428 176.300 -0.041 0.000 1.137 381 R CA 1.834 57.909 56.100 -0.041 0.000 0.944 381 R CB -0.805 29.469 30.300 -0.042 0.000 0.857 381 R HN 0.507 nan 8.270 nan 0.000 0.435 382 G N 0.417 109.194 108.800 -0.038 0.000 2.535 382 G HA2 -0.096 3.865 3.960 0.001 0.000 0.218 382 G HA3 -0.096 3.865 3.960 0.001 0.000 0.218 382 G C 0.566 175.452 174.900 -0.024 0.000 1.122 382 G CA 0.810 45.891 45.100 -0.032 0.000 0.769 382 G HN 0.458 nan 8.290 nan 0.000 0.549 383 I N -3.839 116.720 120.570 -0.019 0.000 2.925 383 I HA 0.686 4.857 4.170 0.001 0.000 0.296 383 I C 1.071 177.184 176.117 -0.006 0.000 1.413 383 I CA -0.486 60.808 61.300 -0.011 0.000 0.932 383 I CB 0.836 38.833 38.000 -0.005 0.000 1.873 383 I HN 0.079 nan 8.210 nan 0.000 0.619 384 G N 3.189 111.980 108.800 -0.015 0.000 2.779 384 G HA2 -0.311 3.650 3.960 0.001 0.000 0.230 384 G HA3 -0.311 3.650 3.960 0.001 0.000 0.230 384 G C 0.453 175.343 174.900 -0.016 0.000 1.243 384 G CA 0.277 45.368 45.100 -0.014 0.000 0.769 384 G HN 0.582 nan 8.290 nan 0.000 0.516 385 I N 2.594 123.162 120.570 -0.004 0.000 2.906 385 I HA 0.178 4.349 4.170 0.001 0.000 0.301 385 I C 1.606 177.701 176.117 -0.037 0.000 1.221 385 I CA 1.183 62.481 61.300 -0.004 0.000 1.435 385 I CB 0.856 38.867 38.000 0.018 0.000 1.345 385 I HN 0.435 nan 8.210 nan 0.000 0.558 386 S N 5.233 120.901 115.700 -0.052 0.000 2.632 386 S HA 0.281 4.752 4.470 0.001 0.000 0.237 386 S C 0.658 175.182 174.600 -0.127 0.000 1.037 386 S CA -0.588 57.563 58.200 -0.082 0.000 1.009 386 S CB 0.445 63.601 63.200 -0.073 0.000 0.974 386 S HN 0.707 nan 8.310 nan 0.000 0.544 387 R N 1.355 121.759 120.500 -0.160 0.000 2.655 387 R HA 0.353 4.693 4.340 0.001 0.000 0.261 387 R C -1.528 174.469 176.300 -0.505 0.000 1.624 387 R CA -0.342 55.566 56.100 -0.319 0.000 1.655 387 R CB 1.019 31.132 30.300 -0.312 0.000 1.356 387 R HN 0.316 nan 8.270 nan 0.000 0.684 388 L N 1.447 122.464 121.223 -0.342 0.000 2.278 388 L HA 0.432 4.772 4.340 0.001 0.000 0.287 388 L C -0.773 176.023 176.870 -0.124 0.000 1.072 388 L CA 0.150 54.889 54.840 -0.168 0.000 0.819 388 L CB 0.095 42.156 42.059 0.002 0.000 1.176 388 L HN 0.114 nan 8.230 nan 0.000 0.435 389 F N 4.255 124.210 119.950 0.007 0.000 2.378 389 F HA 0.711 5.238 4.527 0.001 0.000 0.319 389 F C 0.768 176.539 175.800 -0.048 0.000 1.155 389 F CA 0.185 58.179 58.000 -0.010 0.000 1.157 389 F CB 1.099 40.025 39.000 -0.122 0.000 1.252 389 F HN 0.682 nan 8.300 nan 0.000 0.550 390 A N 2.039 124.886 122.820 0.046 0.000 2.491 390 A HA 0.708 5.029 4.320 0.001 0.000 0.293 390 A C -1.853 175.602 177.584 -0.215 0.000 1.047 390 A CA -0.579 51.276 52.037 -0.304 0.000 0.735 390 A CB 0.706 19.043 19.000 -1.104 0.000 1.281 390 A HN 0.593 nan 8.150 nan 0.000 0.398 391 L N 1.356 122.508 121.223 -0.119 0.000 2.341 391 L HA 0.859 5.200 4.340 0.001 0.000 0.278 391 L C 0.344 177.238 176.870 0.040 0.000 1.005 391 L CA -0.286 54.544 54.840 -0.018 0.000 0.818 391 L CB 2.123 44.184 42.059 0.003 0.000 1.259 391 L HN 0.624 nan 8.230 nan 0.000 0.418 392 S N 0.016 115.775 115.700 0.097 0.000 2.572 392 S HA 0.306 4.777 4.470 0.001 0.000 0.274 392 S C 0.391 175.036 174.600 0.075 0.000 1.150 392 S CA -0.321 57.950 58.200 0.119 0.000 0.944 392 S CB 1.756 65.075 63.200 0.199 0.000 1.071 392 S HN 0.716 nan 8.310 nan 0.000 0.479 393 T N 2.674 117.247 114.554 0.032 0.000 3.067 393 T HA 0.116 4.466 4.350 0.001 0.000 0.261 393 T C 1.080 175.760 174.700 -0.033 0.000 1.110 393 T CA 1.578 63.652 62.100 -0.043 0.000 1.113 393 T CB -0.435 68.415 68.868 -0.030 0.000 0.917 393 T HN 0.841 nan 8.240 nan 0.000 0.499 394 N N -2.163 116.559 118.700 0.037 0.000 1.983 394 N HA 0.022 4.763 4.740 0.001 0.000 0.234 394 N C 0.647 176.216 175.510 0.099 0.000 1.339 394 N CA 0.019 53.101 53.050 0.052 0.000 0.826 394 N CB 0.478 38.978 38.487 0.022 0.000 1.156 394 N HN 0.093 nan 8.380 nan 0.000 0.468 395 T N -0.402 114.237 114.554 0.141 0.000 3.134 395 T HA 0.265 4.615 4.350 0.001 0.000 0.260 395 T C 1.696 176.608 174.700 0.353 0.000 1.027 395 T CA 0.181 62.390 62.100 0.181 0.000 0.913 395 T CB 0.803 69.728 68.868 0.096 0.000 1.046 395 T HN 0.348 nan 8.240 nan 0.000 0.553 396 G N 2.272 111.268 108.800 0.326 0.000 2.491 396 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 396 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 396 G C 1.264 176.347 174.900 0.303 0.000 1.180 396 G CA 1.044 46.352 45.100 0.346 0.000 0.774 396 G HN 0.568 nan 8.290 nan 0.000 0.562 397 E N -0.713 119.630 120.200 0.239 0.000 2.114 397 E HA -0.261 4.090 4.350 0.001 0.000 0.199 397 E C 2.087 178.787 176.600 0.167 0.000 1.008 397 E CA 1.506 58.010 56.400 0.175 0.000 0.810 397 E CB -0.343 29.445 29.700 0.147 0.000 0.739 397 E HN 0.633 nan 8.360 nan 0.000 0.456 398 W N -0.134 121.167 121.300 0.000 0.000 2.358 398 W HA -0.158 4.503 4.660 0.001 0.000 0.303 398 W C 1.811 178.234 176.519 -0.160 0.000 1.208 398 W CA 1.644 58.920 57.345 -0.115 0.000 1.274 398 W CB -0.448 28.875 29.460 -0.227 0.000 1.138 398 W HN 0.075 nan 8.180 nan 0.000 0.515 399 F N 0.248 120.297 119.950 0.165 0.000 2.234 399 F HA -0.125 4.403 4.527 0.001 0.000 0.299 399 F C 2.532 178.333 175.800 0.001 0.000 1.087 399 F CA 1.446 59.385 58.000 -0.102 0.000 1.340 399 F CB -1.058 37.738 39.000 -0.339 0.000 1.031 399 F HN -0.040 nan 8.300 nan 0.000 0.500 400 A N 0.195 123.146 122.820 0.218 0.000 1.877 400 A HA -0.213 4.107 4.320 0.001 0.000 0.216 400 A C 1.941 179.568 177.584 0.072 0.000 1.186 400 A CA 1.784 53.923 52.037 0.170 0.000 0.620 400 A CB -0.755 18.319 19.000 0.123 0.000 0.822 400 A HN 0.400 nan 8.150 nan 0.000 0.443 401 E N -1.389 118.793 120.200 -0.030 0.000 2.478 401 E HA -0.054 4.297 4.350 0.001 0.000 0.198 401 E C 1.387 177.904 176.600 -0.138 0.000 1.046 401 E CA 0.404 56.749 56.400 -0.092 0.000 0.870 401 E CB 0.057 29.676 29.700 -0.135 0.000 0.818 401 E HN 0.347 nan 8.360 nan 0.000 0.527 402 R N -0.443 119.976 120.500 -0.135 0.000 2.507 402 R HA 0.159 4.500 4.340 0.001 0.000 0.298 402 R C 0.149 176.525 176.300 0.126 0.000 0.999 402 R CA 0.482 56.508 56.100 -0.123 0.000 1.082 402 R CB 0.583 30.665 30.300 -0.364 0.000 1.246 402 R HN 0.132 nan 8.270 nan 0.000 0.553 403 G N 0.153 109.022 108.800 0.114 0.000 2.204 403 G HA2 -0.262 3.699 3.960 0.001 0.000 0.244 403 G HA3 -0.262 3.699 3.960 0.001 0.000 0.244 403 G C -0.386 174.535 174.900 0.035 0.000 1.062 403 G CA -0.361 44.773 45.100 0.057 0.000 0.798 403 G HN 0.244 nan 8.290 nan 0.000 0.496 404 F N 0.383 120.344 119.950 0.019 0.000 2.426 404 F HA 0.566 5.094 4.527 0.001 0.000 0.348 404 F C 0.713 176.513 175.800 0.001 0.000 1.124 404 F CA -0.920 57.093 58.000 0.020 0.000 1.008 404 F CB 1.658 40.712 39.000 0.090 0.000 1.139 404 F HN 0.099 nan 8.300 nan 0.000 0.452 405 Q N 0.843 120.665 119.800 0.037 0.000 2.354 405 Q HA 0.179 4.520 4.340 0.001 0.000 0.244 405 Q C 0.294 176.326 176.000 0.053 0.000 0.969 405 Q CA -0.183 55.633 55.803 0.021 0.000 0.885 405 Q CB 1.000 29.714 28.738 -0.040 0.000 1.241 405 Q HN 0.487 nan 8.270 nan 0.000 0.461 406 T N 1.326 115.902 114.554 0.037 0.000 3.688 406 T HA 0.529 4.879 4.350 0.001 0.000 0.307 406 T C -0.316 174.400 174.700 0.026 0.000 1.382 406 T CA -0.317 61.804 62.100 0.035 0.000 1.136 406 T CB -0.845 68.028 68.868 0.009 0.000 1.207 406 T HN 0.569 nan 8.240 nan 0.000 0.854 407 A N 3.437 126.279 122.820 0.038 0.000 2.259 407 A HA 0.801 5.122 4.320 0.001 0.000 0.278 407 A C 0.708 178.315 177.584 0.038 0.000 1.107 407 A CA -0.526 51.533 52.037 0.037 0.000 0.828 407 A CB 0.578 19.611 19.000 0.053 0.000 1.111 407 A HN 0.874 nan 8.150 nan 0.000 0.498 408 S N -1.609 114.110 115.700 0.030 0.000 2.810 408 S HA 0.409 4.880 4.470 0.001 0.000 0.315 408 S C 0.844 175.431 174.600 -0.021 0.000 1.138 408 S CA 0.166 58.383 58.200 0.028 0.000 0.889 408 S CB 0.970 64.203 63.200 0.055 0.000 1.236 408 S HN 0.838 nan 8.310 nan 0.000 0.548 409 E N 0.506 120.705 120.200 -0.002 0.000 2.086 409 E HA -0.248 4.103 4.350 0.001 0.000 0.200 409 E C -0.349 176.227 176.600 -0.039 0.000 1.012 409 E CA 1.675 58.052 56.400 -0.040 0.000 0.812 409 E CB -0.464 29.327 29.700 0.151 0.000 0.743 409 E HN 0.640 nan 8.360 nan 0.000 0.453 410 D N 0.627 121.029 120.400 0.004 0.000 2.662 410 D HA 0.021 4.662 4.640 0.001 0.000 0.228 410 D C 0.013 176.314 176.300 0.002 0.000 1.090 410 D CA 0.616 54.618 54.000 0.003 0.000 1.118 410 D CB 0.320 41.130 40.800 0.016 0.000 1.129 410 D HN 0.331 nan 8.370 nan 0.000 0.472 411 E N -1.090 119.096 120.200 -0.023 0.000 2.097 411 E HA 0.100 4.451 4.350 0.001 0.000 0.231 411 E C 0.183 176.721 176.600 -0.103 0.000 1.073 411 E CA -0.251 56.157 56.400 0.014 0.000 1.554 411 E CB 0.203 29.975 29.700 0.121 0.000 3.728 411 E HN 0.131 nan 8.360 nan 0.000 1.007 412 L N 3.467 124.532 121.223 -0.262 0.000 2.467 412 L HA 0.254 4.595 4.340 0.001 0.000 0.270 412 L C -2.040 174.567 176.870 -0.437 0.000 1.205 412 L CA -1.659 52.849 54.840 -0.552 0.000 0.828 412 L CB -0.320 41.443 42.059 -0.494 0.000 1.101 412 L HN -0.044 nan 8.230 nan 0.000 0.479 413 P HA 0.007 nan 4.420 nan 0.000 0.270 413 P C 0.223 177.405 177.300 -0.196 0.000 1.227 413 P CA -0.214 62.660 63.100 -0.377 0.000 0.788 413 P CB 0.677 31.999 31.700 -0.630 0.000 0.926 414 E N 0.692 120.856 120.200 -0.059 0.000 2.005 414 E HA -0.199 4.152 4.350 0.001 0.000 0.198 414 E C 1.824 178.440 176.600 0.026 0.000 1.010 414 E CA 2.618 59.015 56.400 -0.005 0.000 0.825 414 E CB -1.165 28.552 29.700 0.029 0.000 0.769 414 E HN 0.634 nan 8.360 nan 0.000 0.456 415 T N -1.321 113.290 114.554 0.096 0.000 2.803 415 T HA -0.209 4.142 4.350 0.001 0.000 0.269 415 T C 1.997 176.761 174.700 0.106 0.000 1.052 415 T CA 1.520 63.688 62.100 0.115 0.000 1.136 415 T CB -0.247 68.715 68.868 0.156 0.000 0.864 415 T HN -0.012 nan 8.240 nan 0.000 0.467 416 R N 1.180 121.729 120.500 0.082 0.000 2.073 416 R HA 0.214 4.555 4.340 0.001 0.000 0.229 416 R C 2.707 178.994 176.300 -0.022 0.000 1.120 416 R CA 1.135 57.243 56.100 0.013 0.000 0.967 416 R CB -0.543 29.653 30.300 -0.173 0.000 0.862 416 R HN 0.449 nan 8.270 nan 0.000 0.436 417 R N 0.323 120.785 120.500 -0.064 0.000 2.094 417 R HA -0.220 4.121 4.340 0.001 0.000 0.239 417 R C 1.853 178.198 176.300 0.075 0.000 1.137 417 R CA 2.155 58.247 56.100 -0.012 0.000 0.943 417 R CB -0.250 30.027 30.300 -0.039 0.000 0.850 417 R HN 0.006 nan 8.270 nan 0.000 0.433 418 K N 0.956 121.386 120.400 0.050 0.000 2.015 418 K HA -0.218 4.102 4.320 0.001 0.000 0.220 418 K C 1.533 178.175 176.600 0.070 0.000 1.055 418 K CA 2.546 58.865 56.287 0.054 0.000 0.951 418 K CB -0.464 32.061 32.500 0.043 0.000 0.725 418 K HN 0.281 nan 8.250 nan 0.000 0.449 419 D N -0.917 119.531 120.400 0.080 0.000 2.178 419 D HA -0.189 4.451 4.640 0.001 0.000 0.201 419 D C 0.879 177.242 176.300 0.105 0.000 0.980 419 D CA 0.797 54.845 54.000 0.080 0.000 0.842 419 D CB -0.508 40.341 40.800 0.082 0.000 0.948 419 D HN 0.330 nan 8.370 nan 0.000 0.472 420 Y N 3.268 123.564 120.300 -0.007 0.000 3.058 420 Y HA -0.083 4.468 4.550 0.001 0.000 0.376 420 Y C 0.584 176.482 175.900 -0.002 0.000 1.037 420 Y CA 0.203 58.298 58.100 -0.007 0.000 1.707 420 Y CB -0.994 37.456 38.460 -0.017 0.000 1.848 420 Y HN -0.034 nan 8.280 nan 0.000 0.444 427 S N -0.311 115.430 115.700 0.068 0.000 2.570 427 S HA 0.299 4.770 4.470 0.001 0.000 0.270 427 S C -1.121 173.671 174.600 0.320 0.000 1.149 427 S CA -0.722 57.551 58.200 0.121 0.000 0.837 427 S CB 1.324 64.572 63.200 0.079 0.000 1.124 427 S HN 0.479 nan 8.310 nan 0.000 0.465 428 H N 1.269 120.448 119.070 0.182 0.000 3.248 428 H HA 0.061 4.618 4.556 0.001 0.000 0.258 428 H C 0.161 175.554 175.328 0.110 0.000 0.923 428 H CA -0.104 56.033 56.048 0.149 0.000 1.416 428 H CB -0.155 29.677 29.762 0.117 0.000 1.523 428 H HN 0.293 nan 8.280 nan 0.000 0.528 429 I N 5.564 126.246 120.570 0.186 0.000 2.416 429 I HA 0.177 4.348 4.170 0.001 0.000 0.288 429 I C -0.976 175.190 176.117 0.081 0.000 1.051 429 I CA 0.170 61.492 61.300 0.037 0.000 1.375 429 I CB 0.015 37.915 38.000 -0.167 0.000 1.407 429 I HN 0.441 nan 8.210 nan 0.000 0.516 430 L N 6.851 128.125 121.223 0.086 0.000 2.283 430 L HA 0.857 5.197 4.340 0.001 0.000 0.259 430 L C -1.138 175.849 176.870 0.195 0.000 1.027 430 L CA -1.210 53.714 54.840 0.141 0.000 0.828 430 L CB 2.045 44.213 42.059 0.182 0.000 1.380 430 L HN 0.327 nan 8.230 nan 0.000 0.425 431 V N 0.388 120.418 119.914 0.194 0.000 3.000 431 V HA 0.431 4.552 4.120 0.001 0.000 0.300 431 V C -0.927 174.953 176.094 -0.357 0.000 1.251 431 V CA -0.679 61.595 62.300 -0.044 0.000 0.972 431 V CB 2.350 33.922 31.823 -0.418 0.000 1.065 431 V HN 0.766 nan 8.190 nan 0.000 0.431 432 R N 2.268 122.156 120.500 -1.021 0.000 2.445 432 R HA 0.648 4.989 4.340 0.001 0.000 0.308 432 R C -0.497 175.435 176.300 -0.613 0.000 0.961 432 R CA -0.970 54.507 56.100 -1.038 0.000 0.862 432 R CB 1.454 30.663 30.300 -1.818 0.000 1.144 432 R HN 0.722 nan 8.270 nan 0.000 0.447 433 R N 4.049 124.315 120.500 -0.390 0.000 2.370 433 R HA 0.153 4.493 4.340 0.001 0.000 0.309 433 R C -0.458 175.721 176.300 -0.202 0.000 1.059 433 R CA 0.019 55.959 56.100 -0.267 0.000 0.981 433 R CB 0.302 30.493 30.300 -0.182 0.000 0.972 433 R HN 0.544 nan 8.270 nan 0.000 0.437 434 L N 5.362 126.481 121.223 -0.174 0.000 2.325 434 L HA 0.125 4.465 4.340 0.001 0.000 0.284 434 L C 0.178 177.020 176.870 -0.046 0.000 1.089 434 L CA -0.581 54.197 54.840 -0.102 0.000 0.836 434 L CB 0.270 42.271 42.059 -0.098 0.000 1.184 434 L HN 0.708 nan 8.230 nan 0.000 0.444 435 H N 5.352 124.367 119.070 -0.091 0.000 3.248 435 H HA -0.003 4.553 4.556 0.001 0.000 0.258 435 H C 0.504 175.800 175.328 -0.052 0.000 0.923 435 H CA -0.007 56.001 56.048 -0.066 0.000 1.416 435 H CB 0.142 29.870 29.762 -0.056 0.000 1.523 435 H HN 0.537 nan 8.280 nan 0.000 0.528 436 R N 0.000 120.297 120.500 -0.338 0.000 2.786 436 R HA 0.000 4.341 4.340 0.001 0.000 0.208 436 R CA 0.000 55.908 56.100 -0.320 0.000 0.921 436 R CB 0.000 30.200 30.300 -0.166 0.000 0.687 436 R HN 0.000 nan 8.270 nan 0.000 0.535