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 1bdg_1_A DATA FIRST_RESID 13 DATA SEQUENCE FSDQQLFEKV VEILKPFDLS VVDYEEICDR MGESMRLGLQ KSTNEKSSIK DATA SEQUENCE MFPSYVTKTP NGTETGNFLA LDLGGTNYRV LSVTLXEGXG KSPRIQERTY DATA SEQUENCE CIPAEKMSGS GTELFKYIAE TLADFLENNG MKDKKFDLGF TFSFPCVQKG DATA SEQUENCE LTHATLVRWT KGFSADGVEG HNVAELLQTE LDKRELNXVK CVAVVNDTVG DATA SEQUENCE TLAScALEDP KcAVGLIVGT GTNVAYIEDS SKVELMDGVK EEVVINTEWG DATA SEQUENCE AFGEKGELDC WRTQFDKSMD IDSLHPGKQL YEKMVSGMYL GELVRHIIVY DATA SEQUENCE LVEQKILFRG DLPERLKVRN SLLTRYLTDV ERDPAHLLYN THYMLTDDPV DATA SEQUENCE VEPIDNRIVR YACEMVVKRA AYLAGAGIAC ILRRIXXXXX XNRSEVTVGV DATA SEQUENCE DGSLYKFHPK FCERMTDMVD KLKPKNTRFC RLSEDGSGKG AAAIAASC 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 13 F HA 0.000 nan 4.527 nan 0.000 0.279 13 F C 0.000 175.806 175.800 0.009 0.000 0.967 13 F CA 0.000 58.004 58.000 0.006 0.000 1.383 13 F CB 0.000 39.004 39.000 0.006 0.000 1.145 14 S N 0.376 116.083 115.700 0.011 0.000 2.593 14 S HA 0.447 4.916 4.470 -0.001 0.000 0.269 14 S C 0.611 175.221 174.600 0.018 0.000 1.334 14 S CA 0.387 58.594 58.200 0.011 0.000 1.015 14 S CB -0.113 63.093 63.200 0.010 0.000 0.912 14 S HN 0.645 nan 8.310 nan 0.000 0.541 15 D N 0.421 120.831 120.400 0.016 0.000 2.117 15 D HA -0.116 4.524 4.640 -0.001 0.000 0.197 15 D C 1.961 178.288 176.300 0.045 0.000 0.987 15 D CA 1.412 55.427 54.000 0.025 0.000 0.829 15 D CB -0.146 40.659 40.800 0.007 0.000 0.961 15 D HN 0.718 nan 8.370 nan 0.000 0.460 16 Q N 0.807 120.622 119.800 0.025 0.000 2.077 16 Q HA -0.193 4.146 4.340 -0.001 0.000 0.206 16 Q C 2.044 178.093 176.000 0.082 0.000 0.989 16 Q CA 1.658 57.485 55.803 0.041 0.000 0.853 16 Q CB -0.212 28.532 28.738 0.009 0.000 0.907 16 Q HN 0.357 nan 8.270 nan 0.000 0.418 17 Q N -0.598 119.230 119.800 0.048 0.000 2.061 17 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 17 Q C 2.172 178.195 176.000 0.039 0.000 0.984 17 Q CA 1.546 57.372 55.803 0.038 0.000 0.846 17 Q CB -0.192 28.558 28.738 0.021 0.000 0.902 17 Q HN 0.422 nan 8.270 nan 0.000 0.421 18 L N -0.480 120.769 121.223 0.043 0.000 2.042 18 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 18 L C 2.326 179.213 176.870 0.028 0.000 1.076 18 L CA 1.095 55.950 54.840 0.025 0.000 0.749 18 L CB -0.442 41.632 42.059 0.026 0.000 0.893 18 L HN 0.247 nan 8.230 nan 0.000 0.432 19 F N 1.236 121.142 119.950 -0.073 0.000 2.134 19 F HA -0.229 4.297 4.527 -0.001 0.000 0.299 19 F C 2.363 178.087 175.800 -0.126 0.000 1.097 19 F CA 1.674 59.605 58.000 -0.116 0.000 1.264 19 F CB -0.058 38.862 39.000 -0.134 0.000 1.001 19 F HN 0.012 nan 8.300 nan 0.000 0.479 20 E N -0.025 120.171 120.200 -0.007 0.000 2.265 20 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 20 E C 1.999 178.528 176.600 -0.117 0.000 0.996 20 E CA 1.100 57.456 56.400 -0.074 0.000 0.832 20 E CB -0.022 29.690 29.700 0.020 0.000 0.756 20 E HN 0.433 nan 8.360 nan 0.000 0.491 21 K N -0.316 120.024 120.400 -0.100 0.000 2.031 21 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 21 K C 2.032 178.579 176.600 -0.088 0.000 1.049 21 K CA 1.065 57.316 56.287 -0.061 0.000 0.939 21 K CB -0.007 32.470 32.500 -0.038 0.000 0.717 21 K HN -0.018 nan 8.250 nan 0.000 0.438 22 V N 1.358 121.153 119.914 -0.198 0.000 2.392 22 V HA -0.232 3.887 4.120 -0.001 0.000 0.249 22 V C 2.254 178.241 176.094 -0.178 0.000 1.059 22 V CA 1.481 63.658 62.300 -0.205 0.000 1.051 22 V CB -0.408 31.205 31.823 -0.351 0.000 0.658 22 V HN 0.096 nan 8.190 nan 0.000 0.455 23 V N -0.284 119.413 119.914 -0.363 0.000 2.295 23 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 23 V C 2.562 178.676 176.094 0.034 0.000 1.049 23 V CA 2.193 64.391 62.300 -0.169 0.000 1.024 23 V CB -0.560 31.103 31.823 -0.266 0.000 0.648 23 V HN 0.530 nan 8.190 nan 0.000 0.447 24 E N 0.132 120.338 120.200 0.010 0.000 2.110 24 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 24 E C 1.896 178.567 176.600 0.119 0.000 0.988 24 E CA 1.348 57.785 56.400 0.062 0.000 0.804 24 E CB -0.289 29.435 29.700 0.041 0.000 0.745 24 E HN 0.638 nan 8.360 nan 0.000 0.458 25 I N -0.304 120.354 120.570 0.147 0.000 2.286 25 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 25 I C 1.736 178.050 176.117 0.329 0.000 1.104 25 I CA 0.739 62.192 61.300 0.254 0.000 1.397 25 I CB -0.056 38.144 38.000 0.333 0.000 1.072 25 I HN 0.062 nan 8.210 nan 0.000 0.417 26 L N 0.541 121.917 121.223 0.254 0.000 2.599 26 L HA -0.009 4.330 4.340 -0.001 0.000 0.230 26 L C 2.211 179.283 176.870 0.337 0.000 1.141 26 L CA 0.301 55.306 54.840 0.276 0.000 0.877 26 L CB -0.445 41.626 42.059 0.020 0.000 1.009 26 L HN 0.197 nan 8.230 nan 0.000 0.447 27 K N 1.254 121.810 120.400 0.259 0.000 2.103 27 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 27 K C -0.606 176.120 176.600 0.211 0.000 1.048 27 K CA 1.265 57.677 56.287 0.208 0.000 0.930 27 K CB -0.476 32.109 32.500 0.142 0.000 0.716 27 K HN 0.180 nan 8.250 nan 0.000 0.444 28 P HA -0.112 nan 4.420 nan 0.000 0.228 28 P C 0.244 177.583 177.300 0.065 0.000 1.151 28 P CA 0.979 64.137 63.100 0.095 0.000 0.770 28 P CB 0.065 31.777 31.700 0.021 0.000 0.786 29 F N -1.153 118.856 119.950 0.099 0.000 2.569 29 F HA 0.044 4.570 4.527 -0.001 0.000 0.295 29 F C 1.113 176.965 175.800 0.087 0.000 1.115 29 F CA 0.418 58.472 58.000 0.090 0.000 1.450 29 F CB -0.531 38.495 39.000 0.044 0.000 1.107 29 F HN -0.200 nan 8.300 nan 0.000 0.563 30 D N 1.836 122.393 120.400 0.261 0.000 2.545 30 D HA 0.089 4.729 4.640 -0.001 0.000 0.227 30 D C -0.047 176.334 176.300 0.135 0.000 1.150 30 D CA 0.223 54.336 54.000 0.188 0.000 1.046 30 D CB -0.329 40.567 40.800 0.161 0.000 1.098 30 D HN 0.048 nan 8.370 nan 0.000 0.502 31 L N 1.411 122.704 121.223 0.116 0.000 2.453 31 L HA 0.280 4.619 4.340 -0.001 0.000 0.261 31 L C 1.096 177.913 176.870 -0.089 0.000 1.179 31 L CA -0.689 54.112 54.840 -0.066 0.000 0.813 31 L CB 1.041 42.889 42.059 -0.352 0.000 1.110 31 L HN 0.301 nan 8.230 nan 0.000 0.466 32 S N 0.032 115.628 115.700 -0.174 0.000 2.687 32 S HA 0.300 4.770 4.470 -0.001 0.000 0.283 32 S C 0.929 175.436 174.600 -0.156 0.000 1.170 32 S CA -0.954 57.186 58.200 -0.100 0.000 1.008 32 S CB 1.826 64.999 63.200 -0.046 0.000 1.026 32 S HN 0.307 nan 8.310 nan 0.000 0.541 33 V N 1.662 121.550 119.914 -0.043 0.000 2.453 33 V HA -0.166 3.953 4.120 -0.001 0.000 0.252 33 V C 2.376 178.443 176.094 -0.045 0.000 1.068 33 V CA 1.871 64.166 62.300 -0.008 0.000 1.070 33 V CB -1.001 30.808 31.823 -0.023 0.000 0.664 33 V HN 0.796 nan 8.190 nan 0.000 0.461 34 V N -0.102 119.776 119.914 -0.061 0.000 2.427 34 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 34 V C 2.268 178.307 176.094 -0.091 0.000 1.051 34 V CA 1.973 64.244 62.300 -0.048 0.000 1.048 34 V CB -0.689 31.125 31.823 -0.015 0.000 0.666 34 V HN 0.537 nan 8.190 nan 0.000 0.456 35 D N -0.408 119.881 120.400 -0.184 0.000 2.092 35 D HA -0.186 4.453 4.640 -0.001 0.000 0.193 35 D C 2.126 178.122 176.300 -0.507 0.000 0.994 35 D CA 1.672 55.483 54.000 -0.315 0.000 0.828 35 D CB -0.365 40.179 40.800 -0.427 0.000 0.963 35 D HN 0.498 nan 8.370 nan 0.000 0.450 36 Y N 1.667 121.821 120.300 -0.245 0.000 2.181 36 Y HA -0.116 4.433 4.550 -0.001 0.000 0.288 36 Y C 2.383 178.145 175.900 -0.230 0.000 1.146 36 Y CA 0.727 58.669 58.100 -0.263 0.000 1.164 36 Y CB -0.723 37.611 38.460 -0.211 0.000 0.982 36 Y HN 0.104 nan 8.280 nan 0.000 0.515 37 E N -0.055 120.121 120.200 -0.041 0.000 2.097 37 E HA -0.299 4.050 4.350 -0.001 0.000 0.196 37 E C 2.053 178.602 176.600 -0.086 0.000 1.000 37 E CA 1.664 58.028 56.400 -0.059 0.000 0.804 37 E CB -0.154 29.520 29.700 -0.043 0.000 0.740 37 E HN 0.530 nan 8.360 nan 0.000 0.454 38 E N 0.692 120.825 120.200 -0.112 0.000 2.028 38 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 38 E C 1.931 178.420 176.600 -0.185 0.000 0.988 38 E CA 0.830 57.173 56.400 -0.095 0.000 0.799 38 E CB -0.053 29.646 29.700 -0.001 0.000 0.755 38 E HN 0.095 nan 8.360 nan 0.000 0.447 39 I N 0.877 121.202 120.570 -0.408 0.000 2.113 39 I HA -0.401 3.769 4.170 -0.001 0.000 0.242 39 I C 2.708 178.718 176.117 -0.180 0.000 1.064 39 I CA 1.526 62.630 61.300 -0.327 0.000 1.320 39 I CB -0.762 37.038 38.000 -0.332 0.000 1.028 39 I HN 0.445 nan 8.210 nan 0.000 0.406 40 C N 0.611 119.795 119.300 -0.194 0.000 2.398 40 C HA -0.265 4.194 4.460 -0.001 0.000 0.276 40 C C 2.623 177.505 174.990 -0.181 0.000 1.222 40 C CA 1.850 60.742 59.018 -0.210 0.000 1.746 40 C CB -1.196 26.448 27.740 -0.160 0.000 2.039 40 C HN 0.575 nan 8.230 nan 0.000 0.470 41 D N -0.471 119.860 120.400 -0.116 0.000 2.104 41 D HA -0.120 4.519 4.640 -0.001 0.000 0.194 41 D C 2.589 178.860 176.300 -0.049 0.000 0.994 41 D CA 1.400 55.356 54.000 -0.072 0.000 0.830 41 D CB -0.174 40.606 40.800 -0.033 0.000 0.959 41 D HN 0.542 nan 8.370 nan 0.000 0.452 42 R N -0.505 119.999 120.500 0.008 0.000 2.075 42 R HA -0.064 4.276 4.340 -0.001 0.000 0.232 42 R C 2.371 178.679 176.300 0.013 0.000 1.126 42 R CA 1.075 57.249 56.100 0.123 0.000 0.963 42 R CB -0.278 30.216 30.300 0.324 0.000 0.858 42 R HN 0.293 nan 8.270 nan 0.000 0.435 43 M N 0.035 119.445 119.600 -0.317 0.000 2.065 43 M HA -0.140 4.340 4.480 -0.001 0.000 0.259 43 M C 2.130 178.172 176.300 -0.429 0.000 1.071 43 M CA 2.335 57.106 55.300 -0.882 0.000 1.109 43 M CB -0.519 31.489 32.600 -0.987 0.000 1.313 43 M HN 0.280 nan 8.290 nan 0.000 0.408 44 G N -0.239 108.393 108.800 -0.280 0.000 2.469 44 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.220 44 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.220 44 G C 1.186 176.014 174.900 -0.121 0.000 1.136 44 G CA 1.317 46.306 45.100 -0.185 0.000 0.759 44 G HN 0.664 nan 8.290 nan 0.000 0.562 45 E N 0.426 120.575 120.200 -0.085 0.000 2.118 45 E HA -0.097 4.252 4.350 -0.001 0.000 0.195 45 E C 2.892 179.479 176.600 -0.021 0.000 0.992 45 E CA 1.312 57.693 56.400 -0.032 0.000 0.804 45 E CB -0.064 29.642 29.700 0.010 0.000 0.741 45 E HN 0.420 nan 8.360 nan 0.000 0.458 46 S N 0.508 116.191 115.700 -0.028 0.000 2.371 46 S HA -0.090 4.379 4.470 -0.001 0.000 0.224 46 S C 1.987 176.565 174.600 -0.036 0.000 1.029 46 S CA 0.890 59.092 58.200 0.003 0.000 0.978 46 S CB -0.086 63.156 63.200 0.069 0.000 0.833 46 S HN 0.207 nan 8.310 nan 0.000 0.466 47 M N 1.457 121.008 119.600 -0.081 0.000 2.080 47 M HA -0.175 4.304 4.480 -0.001 0.000 0.260 47 M C 2.332 178.614 176.300 -0.030 0.000 1.068 47 M CA 1.671 56.938 55.300 -0.054 0.000 1.109 47 M CB -0.498 32.061 32.600 -0.068 0.000 1.342 47 M HN 0.321 nan 8.290 nan 0.000 0.405 48 R N 0.713 121.192 120.500 -0.034 0.000 2.148 48 R HA -0.053 4.286 4.340 -0.001 0.000 0.227 48 R C 1.744 178.033 176.300 -0.018 0.000 1.103 48 R CA 1.277 57.365 56.100 -0.021 0.000 0.983 48 R CB -0.835 29.450 30.300 -0.024 0.000 0.874 48 R HN 0.339 nan 8.270 nan 0.000 0.451 49 L N 0.649 121.862 121.223 -0.018 0.000 2.109 49 L HA 0.050 4.390 4.340 -0.001 0.000 0.207 49 L C 2.579 179.435 176.870 -0.023 0.000 1.086 49 L CA 1.274 56.106 54.840 -0.013 0.000 0.760 49 L CB -0.627 41.431 42.059 -0.002 0.000 0.910 49 L HN 0.553 nan 8.230 nan 0.000 0.437 50 G N -0.202 108.578 108.800 -0.033 0.000 2.484 50 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.218 50 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.218 50 G C 1.537 176.399 174.900 -0.065 0.000 1.130 50 G CA 0.216 45.279 45.100 -0.061 0.000 0.784 50 G HN 0.260 nan 8.290 nan 0.000 0.543 51 L N -0.310 120.887 121.223 -0.042 0.000 2.418 51 L HA 0.155 4.494 4.340 -0.001 0.000 0.218 51 L C 1.309 178.160 176.870 -0.031 0.000 1.125 51 L CA 0.238 55.055 54.840 -0.038 0.000 0.835 51 L CB -0.052 41.995 42.059 -0.020 0.000 0.953 51 L HN 0.194 nan 8.230 nan 0.000 0.454 52 Q N 0.300 120.084 119.800 -0.026 0.000 2.261 52 Q HA 0.117 4.457 4.340 -0.001 0.000 0.252 52 Q C 0.471 176.461 176.000 -0.017 0.000 0.915 52 Q CA -0.253 55.539 55.803 -0.019 0.000 0.915 52 Q CB 1.711 30.441 28.738 -0.014 0.000 1.204 52 Q HN 0.170 nan 8.270 nan 0.000 0.421 53 K N 0.583 120.976 120.400 -0.012 0.000 2.025 53 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 53 K C 1.915 178.512 176.600 -0.005 0.000 1.049 53 K CA 1.728 58.011 56.287 -0.007 0.000 0.933 53 K CB 0.008 32.507 32.500 -0.002 0.000 0.714 53 K HN 0.576 nan 8.250 nan 0.000 0.438 54 S N 0.250 115.948 115.700 -0.004 0.000 2.547 54 S HA -0.069 4.400 4.470 -0.001 0.000 0.235 54 S C 1.382 175.980 174.600 -0.003 0.000 0.980 54 S CA 1.204 59.403 58.200 -0.002 0.000 0.941 54 S CB -0.321 62.878 63.200 -0.002 0.000 0.763 54 S HN 0.394 nan 8.310 nan 0.000 0.532 55 T N -2.135 112.416 114.554 -0.006 0.000 3.332 55 T HA 0.289 4.638 4.350 -0.001 0.000 0.304 55 T C 0.958 175.651 174.700 -0.011 0.000 0.971 55 T CA -0.310 61.787 62.100 -0.006 0.000 0.954 55 T CB -0.283 68.582 68.868 -0.005 0.000 1.175 55 T HN 0.306 nan 8.240 nan 0.000 0.519 56 N N 2.383 121.072 118.700 -0.018 0.000 2.173 56 N HA -0.106 4.634 4.740 -0.001 0.000 0.184 56 N C 1.504 176.999 175.510 -0.026 0.000 1.025 56 N CA 1.178 54.208 53.050 -0.034 0.000 0.852 56 N CB -0.038 38.422 38.487 -0.045 0.000 0.998 56 N HN 0.619 nan 8.380 nan 0.000 0.427 57 E N 0.285 120.480 120.200 -0.009 0.000 2.510 57 E HA -0.102 4.247 4.350 -0.001 0.000 0.202 57 E C 0.675 177.279 176.600 0.007 0.000 1.072 57 E CA 0.784 57.186 56.400 0.003 0.000 0.883 57 E CB 0.010 29.716 29.700 0.011 0.000 0.818 57 E HN 0.428 nan 8.360 nan 0.000 0.548 58 K N 0.400 120.802 120.400 0.004 0.000 2.506 58 K HA 0.157 4.476 4.320 -0.001 0.000 0.204 58 K C 0.031 176.639 176.600 0.013 0.000 1.045 58 K CA 0.241 56.533 56.287 0.009 0.000 1.074 58 K CB 1.096 33.600 32.500 0.007 0.000 0.842 58 K HN 0.048 nan 8.250 nan 0.000 0.514 59 S N -0.201 115.505 115.700 0.010 0.000 2.536 59 S HA 0.415 4.884 4.470 -0.001 0.000 0.298 59 S C 1.314 175.933 174.600 0.031 0.000 1.083 59 S CA 0.266 58.480 58.200 0.024 0.000 0.995 59 S CB 1.797 65.003 63.200 0.010 0.000 1.058 59 S HN 0.567 nan 8.310 nan 0.000 0.488 60 S N 3.592 119.337 115.700 0.074 0.000 2.436 60 S HA 0.208 4.678 4.470 -0.001 0.000 0.228 60 S C 0.695 175.349 174.600 0.091 0.000 1.014 60 S CA 0.221 58.477 58.200 0.093 0.000 0.950 60 S CB -0.556 62.721 63.200 0.128 0.000 0.784 60 S HN 0.712 nan 8.310 nan 0.000 0.504 61 I N 2.852 123.471 120.570 0.082 0.000 2.278 61 I HA 0.201 4.370 4.170 -0.001 0.000 0.296 61 I C 0.888 176.947 176.117 -0.096 0.000 1.121 61 I CA -0.581 60.734 61.300 0.025 0.000 1.267 61 I CB 0.923 38.934 38.000 0.019 0.000 1.447 61 I HN 0.056 nan 8.210 nan 0.000 0.509 62 K N 5.563 125.830 120.400 -0.223 0.000 2.152 62 K HA -0.045 4.274 4.320 -0.001 0.000 0.206 62 K C 0.965 177.199 176.600 -0.610 0.000 1.048 62 K CA 0.698 56.648 56.287 -0.563 0.000 0.933 62 K CB -0.055 31.747 32.500 -1.163 0.000 0.721 62 K HN 0.648 nan 8.250 nan 0.000 0.447 63 M N 0.183 119.557 119.600 -0.376 0.000 2.249 63 M HA -0.185 4.294 4.480 -0.001 0.000 0.198 63 M C -0.909 175.279 176.300 -0.187 0.000 0.394 63 M CA 0.472 55.651 55.300 -0.202 0.000 0.427 63 M CB -2.819 29.711 32.600 -0.117 0.000 1.307 63 M HN -0.101 nan 8.290 nan 0.000 0.924 64 F N 3.023 122.962 119.950 -0.019 0.000 2.557 64 F HA 0.242 4.768 4.527 -0.001 0.000 0.384 64 F C -1.090 174.679 175.800 -0.052 0.000 1.057 64 F CA -1.353 56.637 58.000 -0.016 0.000 1.169 64 F CB -0.197 38.807 39.000 0.006 0.000 1.070 64 F HN 0.140 nan 8.300 nan 0.000 0.554 65 P HA 0.031 nan 4.420 nan 0.000 0.271 65 P C 0.235 177.556 177.300 0.035 0.000 1.216 65 P CA -0.106 62.957 63.100 -0.061 0.000 0.771 65 P CB 1.333 32.895 31.700 -0.230 0.000 0.864 66 S N 1.973 117.671 115.700 -0.004 0.000 2.558 66 S HA -0.033 4.437 4.470 -0.001 0.000 0.217 66 S C 0.674 175.382 174.600 0.180 0.000 0.975 66 S CA -0.176 58.071 58.200 0.080 0.000 0.912 66 S CB -0.979 62.228 63.200 0.012 0.000 0.776 66 S HN 0.438 nan 8.310 nan 0.000 0.526 67 Y N -0.509 119.780 120.300 -0.017 0.000 4.798 67 Y HA -0.203 4.347 4.550 -0.001 0.000 0.237 67 Y C 0.007 175.895 175.900 -0.020 0.000 1.017 67 Y CA 0.483 58.574 58.100 -0.015 0.000 2.010 67 Y CB -2.169 36.290 38.460 -0.002 0.000 1.582 67 Y HN 0.263 nan 8.280 nan 0.000 0.621 68 V N 1.636 121.579 119.914 0.049 0.000 2.339 68 V HA 0.111 4.230 4.120 -0.001 0.000 0.261 68 V C 1.210 177.288 176.094 -0.025 0.000 1.058 68 V CA 0.744 63.054 62.300 0.016 0.000 0.897 68 V CB 1.103 32.920 31.823 -0.009 0.000 1.052 68 V HN 0.492 nan 8.190 nan 0.000 0.480 69 T N 1.652 116.198 114.554 -0.013 0.000 2.901 69 T HA 0.165 4.514 4.350 -0.001 0.000 0.252 69 T C 0.898 175.579 174.700 -0.032 0.000 1.035 69 T CA 0.762 62.840 62.100 -0.035 0.000 1.142 69 T CB -0.002 68.852 68.868 -0.022 0.000 0.869 69 T HN 0.622 nan 8.240 nan 0.000 0.442 70 K N 2.809 123.198 120.400 -0.018 0.000 2.307 70 K HA 0.621 4.940 4.320 -0.001 0.000 0.263 70 K C 0.215 176.803 176.600 -0.020 0.000 0.973 70 K CA -0.581 55.695 56.287 -0.018 0.000 0.846 70 K CB 0.325 32.819 32.500 -0.009 0.000 1.100 70 K HN 0.567 nan 8.250 nan 0.000 0.438 71 T N 1.085 115.625 114.554 -0.024 0.000 2.919 71 T HA 0.377 4.726 4.350 -0.001 0.000 0.302 71 T C -2.079 172.607 174.700 -0.024 0.000 1.031 71 T CA -1.273 60.812 62.100 -0.026 0.000 1.127 71 T CB 0.306 69.158 68.868 -0.027 0.000 0.952 71 T HN 0.430 nan 8.240 nan 0.000 0.540 72 P HA 0.084 nan 4.420 nan 0.000 0.261 72 P C 0.371 177.658 177.300 -0.021 0.000 1.183 72 P CA -0.150 62.932 63.100 -0.030 0.000 0.761 72 P CB 0.305 31.978 31.700 -0.045 0.000 0.785 73 N N 2.294 120.985 118.700 -0.014 0.000 2.405 73 N HA 0.080 4.820 4.740 -0.001 0.000 0.175 73 N C 1.265 176.773 175.510 -0.004 0.000 1.051 73 N CA 0.741 53.787 53.050 -0.007 0.000 0.899 73 N CB -0.190 38.295 38.487 -0.003 0.000 1.000 73 N HN 0.507 nan 8.380 nan 0.000 0.451 74 G N -0.853 107.944 108.800 -0.004 0.000 2.231 74 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.206 74 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.206 74 G C 1.049 175.956 174.900 0.012 0.000 0.996 74 G CA 0.534 45.635 45.100 0.002 0.000 0.645 74 G HN 0.581 nan 8.290 nan 0.000 0.498 75 T N -0.369 114.192 114.554 0.012 0.000 3.055 75 T HA 0.255 4.605 4.350 -0.001 0.000 0.265 75 T C 0.837 175.556 174.700 0.032 0.000 1.111 75 T CA 1.161 63.274 62.100 0.021 0.000 1.118 75 T CB -0.022 68.857 68.868 0.018 0.000 0.909 75 T HN 0.471 nan 8.240 nan 0.000 0.501 76 E N 2.923 123.139 120.200 0.027 0.000 2.608 76 E HA 0.261 4.610 4.350 -0.001 0.000 0.259 76 E C 0.338 176.990 176.600 0.087 0.000 0.951 76 E CA 0.502 56.927 56.400 0.043 0.000 0.945 76 E CB 0.261 29.957 29.700 -0.007 0.000 0.916 76 E HN 0.626 nan 8.360 nan 0.000 0.477 77 T N 0.110 114.746 114.554 0.138 0.000 2.893 77 T HA 0.832 5.182 4.350 -0.001 0.000 0.291 77 T C 0.297 175.154 174.700 0.263 0.000 1.028 77 T CA -0.375 61.821 62.100 0.161 0.000 0.995 77 T CB 2.072 71.000 68.868 0.100 0.000 1.051 77 T HN 0.735 nan 8.240 nan 0.000 0.470 78 G N 1.074 110.013 108.800 0.231 0.000 2.325 78 G HA2 0.173 4.133 3.960 -0.001 0.000 0.285 78 G HA3 0.173 4.133 3.960 -0.001 0.000 0.285 78 G C -1.876 173.108 174.900 0.139 0.000 1.303 78 G CA -0.809 44.370 45.100 0.132 0.000 0.970 78 G HN 1.016 nan 8.290 nan 0.000 0.490 79 N N -0.341 118.244 118.700 -0.191 0.000 2.430 79 N HA 0.706 5.446 4.740 -0.001 0.000 0.290 79 N C -1.558 173.860 175.510 -0.154 0.000 1.063 79 N CA -0.499 52.572 53.050 0.036 0.000 0.883 79 N CB 1.374 39.916 38.487 0.091 0.000 1.465 79 N HN 0.318 nan 8.380 nan 0.000 0.493 80 F N 1.553 121.620 119.950 0.194 0.000 2.620 80 F HA 0.575 5.102 4.527 -0.001 0.000 0.320 80 F C 0.134 175.934 175.800 -0.001 0.000 1.069 80 F CA -0.695 57.399 58.000 0.158 0.000 0.953 80 F CB 1.247 40.306 39.000 0.099 0.000 1.322 80 F HN 0.106 nan 8.300 nan 0.000 0.479 81 L N 1.374 122.647 121.223 0.084 0.000 2.358 81 L HA 0.917 5.256 4.340 -0.001 0.000 0.268 81 L C -0.471 176.408 176.870 0.014 0.000 1.032 81 L CA -1.075 53.700 54.840 -0.108 0.000 0.805 81 L CB 1.676 43.566 42.059 -0.283 0.000 1.253 81 L HN 0.778 nan 8.230 nan 0.000 0.452 82 A N 2.241 125.039 122.820 -0.037 0.000 2.491 82 A HA 0.677 4.996 4.320 -0.001 0.000 0.293 82 A C -1.248 176.321 177.584 -0.025 0.000 1.047 82 A CA -0.441 51.602 52.037 0.010 0.000 0.735 82 A CB 1.125 20.134 19.000 0.016 0.000 1.281 82 A HN 0.552 nan 8.150 nan 0.000 0.398 83 L N 1.165 122.437 121.223 0.082 0.000 2.332 83 L HA 0.682 5.022 4.340 -0.001 0.000 0.269 83 L C -0.682 176.308 176.870 0.200 0.000 1.016 83 L CA -0.875 54.031 54.840 0.110 0.000 0.809 83 L CB 1.838 44.047 42.059 0.251 0.000 1.280 83 L HN 0.695 nan 8.230 nan 0.000 0.447 84 D N 1.779 122.272 120.400 0.154 0.000 2.788 84 D HA 0.525 5.164 4.640 -0.001 0.000 0.247 84 D C -1.757 174.736 176.300 0.322 0.000 1.236 84 D CA -0.257 53.838 54.000 0.159 0.000 0.898 84 D CB 2.203 43.026 40.800 0.037 0.000 1.401 84 D HN 0.143 nan 8.370 nan 0.000 0.549 85 L N 3.039 124.445 121.223 0.304 0.000 2.436 85 L HA 0.735 5.074 4.340 -0.001 0.000 0.268 85 L C 0.775 177.704 176.870 0.099 0.000 0.974 85 L CA 0.427 55.497 54.840 0.382 0.000 0.826 85 L CB 1.786 44.211 42.059 0.611 0.000 1.291 85 L HN 0.637 nan 8.230 nan 0.000 0.406 86 G N 2.566 111.418 108.800 0.086 0.000 2.541 86 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.201 86 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.201 86 G C 0.518 175.355 174.900 -0.104 0.000 1.026 86 G CA 0.057 45.008 45.100 -0.249 0.000 0.687 86 G HN 1.147 nan 8.290 nan 0.000 0.492 87 G N -0.173 108.603 108.800 -0.040 0.000 2.479 87 G HA2 0.393 4.352 3.960 -0.001 0.000 0.275 87 G HA3 0.393 4.352 3.960 -0.001 0.000 0.275 87 G C 1.286 176.231 174.900 0.075 0.000 1.421 87 G CA 1.377 46.475 45.100 -0.003 0.000 1.059 87 G HN 0.527 nan 8.290 nan 0.000 0.535 88 T N 0.650 115.245 114.554 0.068 0.000 2.759 88 T HA -0.053 4.296 4.350 -0.001 0.000 0.269 88 T C 0.815 175.579 174.700 0.107 0.000 1.042 88 T CA 1.571 63.721 62.100 0.082 0.000 1.140 88 T CB -0.435 68.485 68.868 0.088 0.000 0.864 88 T HN 0.729 nan 8.240 nan 0.000 0.455 89 N N -0.682 118.093 118.700 0.124 0.000 2.371 89 N HA 0.128 4.867 4.740 -0.001 0.000 0.280 89 N C -1.578 174.052 175.510 0.200 0.000 1.084 89 N CA -0.785 52.360 53.050 0.159 0.000 0.892 89 N CB 1.178 39.737 38.487 0.120 0.000 1.653 89 N HN 0.029 nan 8.380 nan 0.000 0.480 90 Y N 2.363 122.750 120.300 0.146 0.000 2.784 90 Y HA 0.087 4.636 4.550 -0.001 0.000 0.355 90 Y C -0.163 175.833 175.900 0.160 0.000 1.198 90 Y CA 0.097 58.304 58.100 0.178 0.000 1.588 90 Y CB 0.120 38.719 38.460 0.231 0.000 1.220 90 Y HN 0.365 nan 8.280 nan 0.000 0.517 91 R N 4.766 125.098 120.500 -0.281 0.000 2.407 91 R HA 0.542 4.881 4.340 -0.001 0.000 0.303 91 R C -1.334 174.660 176.300 -0.509 0.000 0.981 91 R CA -0.965 54.944 56.100 -0.319 0.000 0.905 91 R CB 1.708 31.924 30.300 -0.141 0.000 1.099 91 R HN 0.412 nan 8.270 nan 0.000 0.459 92 V N 5.991 125.612 119.914 -0.487 0.000 2.350 92 V HA 0.308 4.427 4.120 -0.001 0.000 0.285 92 V C -0.495 175.207 176.094 -0.654 0.000 1.014 92 V CA -0.558 61.403 62.300 -0.565 0.000 0.831 92 V CB 1.229 32.721 31.823 -0.551 0.000 1.000 92 V HN 0.517 nan 8.190 nan 0.000 0.433 93 L N 3.316 124.269 121.223 -0.449 0.000 2.260 93 L HA 0.828 5.168 4.340 -0.001 0.000 0.265 93 L C 0.112 176.890 176.870 -0.154 0.000 1.015 93 L CA -0.430 54.242 54.840 -0.279 0.000 0.826 93 L CB 1.808 43.801 42.059 -0.110 0.000 1.373 93 L HN 0.553 nan 8.230 nan 0.000 0.450 94 S N -0.451 115.281 115.700 0.053 0.000 2.649 94 S HA 0.783 5.253 4.470 -0.001 0.000 0.274 94 S C -1.498 173.180 174.600 0.130 0.000 1.176 94 S CA -0.466 57.807 58.200 0.122 0.000 0.988 94 S CB 0.932 64.301 63.200 0.282 0.000 1.071 94 S HN 0.333 nan 8.310 nan 0.000 0.478 95 V N 3.399 123.402 119.914 0.148 0.000 2.769 95 V HA 0.727 4.847 4.120 -0.001 0.000 0.312 95 V C -0.009 176.225 176.094 0.234 0.000 1.061 95 V CA -0.680 61.719 62.300 0.165 0.000 0.931 95 V CB 2.147 34.050 31.823 0.134 0.000 1.010 95 V HN 0.811 nan 8.190 nan 0.000 0.433 96 T N 4.788 119.453 114.554 0.186 0.000 2.881 96 T HA 0.742 5.091 4.350 -0.001 0.000 0.291 96 T C -0.594 174.202 174.700 0.160 0.000 0.990 96 T CA -0.191 62.021 62.100 0.187 0.000 0.976 96 T CB 0.789 69.736 68.868 0.131 0.000 0.970 96 T HN 0.450 nan 8.240 nan 0.000 0.438 103 K N -0.242 120.174 120.400 0.026 0.000 2.583 103 K HA 0.848 5.167 4.320 -0.001 0.000 0.263 103 K C 0.599 177.215 176.600 0.027 0.000 1.038 103 K CA 0.280 56.582 56.287 0.025 0.000 1.031 103 K CB -0.088 32.428 32.500 0.026 0.000 1.399 103 K HN 1.214 nan 8.250 nan 0.000 0.531 104 S N 2.280 117.995 115.700 0.026 0.000 2.548 104 S HA 0.352 4.822 4.470 -0.001 0.000 0.277 104 S C -2.200 172.420 174.600 0.035 0.000 1.315 104 S CA -0.934 57.282 58.200 0.026 0.000 1.050 104 S CB 0.679 63.893 63.200 0.023 0.000 0.918 104 S HN 0.638 nan 8.310 nan 0.000 0.497 105 P HA -0.020 nan 4.420 nan 0.000 0.262 105 P C -0.039 177.294 177.300 0.055 0.000 1.199 105 P CA -0.257 62.874 63.100 0.052 0.000 0.763 105 P CB 0.341 32.068 31.700 0.045 0.000 0.790 106 R N 4.584 125.124 120.500 0.066 0.000 2.643 106 R HA 0.280 4.619 4.340 -0.001 0.000 0.270 106 R C -0.576 175.770 176.300 0.078 0.000 1.061 106 R CA 0.340 56.479 56.100 0.066 0.000 1.107 106 R CB -0.110 30.231 30.300 0.069 0.000 0.999 106 R HN 0.504 nan 8.270 nan 0.000 0.460 107 I N 0.832 121.446 120.570 0.072 0.000 3.102 107 I HA 0.436 4.605 4.170 -0.001 0.000 0.310 107 I C -0.451 175.722 176.117 0.093 0.000 1.246 107 I CA -0.797 60.552 61.300 0.082 0.000 0.979 107 I CB 2.160 40.196 38.000 0.060 0.000 1.267 107 I HN 0.730 nan 8.210 nan 0.000 0.451 108 Q N 2.482 122.359 119.800 0.128 0.000 2.479 108 Q HA 0.728 5.068 4.340 -0.001 0.000 0.276 108 Q C -1.458 174.686 176.000 0.240 0.000 0.989 108 Q CA -0.910 54.995 55.803 0.171 0.000 0.864 108 Q CB 2.594 31.438 28.738 0.177 0.000 1.444 108 Q HN 0.767 nan 8.270 nan 0.000 0.388 109 E N -0.423 119.915 120.200 0.230 0.000 2.439 109 E HA 0.864 5.214 4.350 -0.001 0.000 0.279 109 E C -0.947 175.720 176.600 0.111 0.000 1.077 109 E CA -1.044 55.422 56.400 0.110 0.000 0.849 109 E CB 1.594 31.288 29.700 -0.009 0.000 1.408 109 E HN 0.604 nan 8.360 nan 0.000 0.457 110 R N -0.424 120.033 120.500 -0.071 0.000 2.781 110 R HA 0.625 4.964 4.340 -0.001 0.000 0.269 110 R C -1.360 174.858 176.300 -0.137 0.000 1.025 110 R CA -1.070 54.981 56.100 -0.083 0.000 0.914 110 R CB 2.606 32.864 30.300 -0.069 0.000 1.236 110 R HN 0.635 nan 8.270 nan 0.000 0.465 111 T N 1.587 116.053 114.554 -0.146 0.000 2.890 111 T HA 0.423 4.772 4.350 -0.001 0.000 0.295 111 T C -1.473 173.212 174.700 -0.025 0.000 0.993 111 T CA -0.483 61.587 62.100 -0.050 0.000 0.979 111 T CB 0.547 69.409 68.868 -0.010 0.000 0.967 111 T HN 0.270 nan 8.240 nan 0.000 0.441 112 Y N 1.882 122.285 120.300 0.172 0.000 2.341 112 Y HA 0.449 4.999 4.550 -0.001 0.000 0.337 112 Y C 1.266 177.366 175.900 0.333 0.000 1.014 112 Y CA -1.094 57.195 58.100 0.316 0.000 1.111 112 Y CB 0.749 39.511 38.460 0.504 0.000 1.194 112 Y HN 0.818 nan 8.280 nan 0.000 0.462 113 C N 3.438 122.950 119.300 0.353 0.000 2.652 113 C HA 0.671 5.130 4.460 -0.001 0.000 0.412 113 C C 0.122 175.210 174.990 0.163 0.000 1.294 113 C CA -1.041 58.101 59.018 0.206 0.000 2.127 113 C CB -0.834 26.979 27.740 0.121 0.000 2.691 113 C HN 0.702 nan 8.230 nan 0.000 0.615 114 I N 3.114 123.674 120.570 -0.016 0.000 2.406 114 I HA 0.364 4.533 4.170 -0.001 0.000 0.290 114 I C -2.065 173.867 176.117 -0.309 0.000 0.999 114 I CA -1.688 59.429 61.300 -0.305 0.000 1.124 114 I CB 1.564 39.377 38.000 -0.311 0.000 1.289 114 I HN 0.527 nan 8.210 nan 0.000 0.441 115 P HA 0.114 nan 4.420 nan 0.000 0.268 115 P C 0.613 177.750 177.300 -0.272 0.000 1.204 115 P CA -0.129 62.812 63.100 -0.265 0.000 0.768 115 P CB 1.033 32.585 31.700 -0.248 0.000 0.842 116 A N 3.922 126.620 122.820 -0.205 0.000 1.971 116 A HA -0.305 4.014 4.320 -0.001 0.000 0.222 116 A C 1.962 179.407 177.584 -0.232 0.000 1.182 116 A CA 2.301 54.211 52.037 -0.212 0.000 0.649 116 A CB -1.039 17.872 19.000 -0.148 0.000 0.818 116 A HN 0.766 nan 8.150 nan 0.000 0.458 117 E N -0.709 119.375 120.200 -0.193 0.000 2.031 117 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 117 E C 1.835 178.307 176.600 -0.214 0.000 0.994 117 E CA 1.361 57.658 56.400 -0.172 0.000 0.800 117 E CB -0.335 29.292 29.700 -0.122 0.000 0.752 117 E HN 0.272 nan 8.360 nan 0.000 0.447 118 K N 0.536 120.782 120.400 -0.257 0.000 2.144 118 K HA -0.129 4.190 4.320 -0.001 0.000 0.209 118 K C 1.900 178.309 176.600 -0.318 0.000 1.047 118 K CA 1.920 58.037 56.287 -0.283 0.000 0.927 118 K CB -0.291 31.949 32.500 -0.435 0.000 0.716 118 K HN 0.303 nan 8.250 nan 0.000 0.454 119 M N -0.630 118.698 119.600 -0.454 0.000 2.618 119 M HA -0.014 4.465 4.480 -0.001 0.000 0.240 119 M C 0.645 176.625 176.300 -0.534 0.000 1.123 119 M CA 0.694 55.583 55.300 -0.686 0.000 1.060 119 M CB 0.463 32.403 32.600 -1.099 0.000 1.535 119 M HN 0.005 nan 8.290 nan 0.000 0.507 120 S N -1.940 113.565 115.700 -0.325 0.000 2.687 120 S HA 0.334 4.803 4.470 -0.001 0.000 0.247 120 S C 1.059 175.590 174.600 -0.116 0.000 1.050 120 S CA -0.256 57.812 58.200 -0.220 0.000 1.063 120 S CB 0.265 63.352 63.200 -0.190 0.000 1.039 120 S HN 0.433 nan 8.310 nan 0.000 0.580 121 G N 2.637 111.376 108.800 -0.101 0.000 2.624 121 G HA2 0.443 4.402 3.960 -0.001 0.000 0.217 121 G HA3 0.443 4.402 3.960 -0.001 0.000 0.217 121 G C 0.188 175.097 174.900 0.016 0.000 1.506 121 G CA 0.069 45.145 45.100 -0.040 0.000 1.072 121 G HN 0.527 nan 8.290 nan 0.000 0.568 122 S N -1.056 114.666 115.700 0.036 0.000 2.603 122 S HA 0.430 4.899 4.470 -0.001 0.000 0.268 122 S C 1.538 176.216 174.600 0.130 0.000 1.317 122 S CA 0.245 58.492 58.200 0.078 0.000 1.012 122 S CB 1.238 64.472 63.200 0.057 0.000 0.926 122 S HN 0.936 nan 8.310 nan 0.000 0.539 123 G N 0.845 109.754 108.800 0.181 0.000 2.404 123 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.215 123 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.215 123 G C 1.549 176.636 174.900 0.311 0.000 1.174 123 G CA 1.140 46.424 45.100 0.307 0.000 0.780 123 G HN 1.005 nan 8.290 nan 0.000 0.537 124 T N -0.895 113.754 114.554 0.158 0.000 2.759 124 T HA -0.010 4.340 4.350 -0.001 0.000 0.269 124 T C 2.219 177.001 174.700 0.138 0.000 1.042 124 T CA 2.362 64.538 62.100 0.126 0.000 1.140 124 T CB -0.559 68.335 68.868 0.043 0.000 0.864 124 T HN 0.466 nan 8.240 nan 0.000 0.455 125 E N 1.180 121.445 120.200 0.108 0.000 2.106 125 E HA 0.118 4.467 4.350 -0.001 0.000 0.192 125 E C 2.074 178.728 176.600 0.089 0.000 0.984 125 E CA 1.286 57.734 56.400 0.080 0.000 0.806 125 E CB -0.907 28.820 29.700 0.044 0.000 0.750 125 E HN 0.524 nan 8.360 nan 0.000 0.458 126 L N -0.983 120.296 121.223 0.093 0.000 2.023 126 L HA 0.128 4.467 4.340 -0.001 0.000 0.205 126 L C 2.332 179.199 176.870 -0.006 0.000 1.073 126 L CA 1.790 56.642 54.840 0.019 0.000 0.745 126 L CB -0.555 41.510 42.059 0.009 0.000 0.900 126 L HN 0.324 nan 8.230 nan 0.000 0.435 127 F N 0.244 120.256 119.950 0.103 0.000 2.333 127 F HA -0.182 4.344 4.527 -0.001 0.000 0.300 127 F C 2.499 178.303 175.800 0.007 0.000 1.083 127 F CA 1.661 59.692 58.000 0.051 0.000 1.395 127 F CB -0.394 38.617 39.000 0.018 0.000 1.056 127 F HN 0.155 nan 8.300 nan 0.000 0.529 128 K N -0.664 119.827 120.400 0.152 0.000 2.031 128 K HA -0.222 4.097 4.320 -0.001 0.000 0.205 128 K C 2.191 178.800 176.600 0.015 0.000 1.049 128 K CA 1.193 57.523 56.287 0.072 0.000 0.939 128 K CB -0.540 32.000 32.500 0.066 0.000 0.717 128 K HN 0.240 nan 8.250 nan 0.000 0.438 129 Y N 1.755 122.011 120.300 -0.072 0.000 2.114 129 Y HA -0.303 4.246 4.550 -0.001 0.000 0.282 129 Y C 1.850 177.642 175.900 -0.181 0.000 1.165 129 Y CA 1.667 59.692 58.100 -0.126 0.000 1.148 129 Y CB -0.144 38.222 38.460 -0.156 0.000 0.972 129 Y HN 0.046 nan 8.280 nan 0.000 0.504 130 I N 0.475 120.973 120.570 -0.119 0.000 2.087 130 I HA -0.407 3.763 4.170 -0.001 0.000 0.240 130 I C 2.691 178.703 176.117 -0.174 0.000 1.054 130 I CA 1.827 63.016 61.300 -0.186 0.000 1.311 130 I CB -2.034 35.880 38.000 -0.142 0.000 1.024 130 I HN 0.407 nan 8.210 nan 0.000 0.402 131 A N 0.068 122.817 122.820 -0.119 0.000 1.877 131 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 131 A C 2.323 179.812 177.584 -0.159 0.000 1.186 131 A CA 1.743 53.718 52.037 -0.103 0.000 0.620 131 A CB -0.713 18.257 19.000 -0.051 0.000 0.822 131 A HN 0.473 nan 8.150 nan 0.000 0.443 132 E N -0.336 119.737 120.200 -0.212 0.000 2.086 132 E HA -0.240 4.109 4.350 -0.001 0.000 0.205 132 E C 2.105 178.515 176.600 -0.316 0.000 1.027 132 E CA 2.184 58.437 56.400 -0.245 0.000 0.830 132 E CB -0.577 28.934 29.700 -0.315 0.000 0.751 132 E HN 0.518 nan 8.360 nan 0.000 0.456 133 T N 1.593 115.825 114.554 -0.537 0.000 2.614 133 T HA -0.183 4.167 4.350 -0.001 0.000 0.263 133 T C 1.936 176.375 174.700 -0.436 0.000 1.055 133 T CA 1.581 63.248 62.100 -0.720 0.000 1.162 133 T CB -0.522 67.747 68.868 -0.999 0.000 0.863 133 T HN 0.193 nan 8.240 nan 0.000 0.414 134 L N 1.512 122.586 121.223 -0.248 0.000 2.089 134 L HA -0.123 4.216 4.340 -0.001 0.000 0.213 134 L C 2.481 179.380 176.870 0.047 0.000 1.079 134 L CA 2.225 57.023 54.840 -0.071 0.000 0.758 134 L CB -1.049 40.973 42.059 -0.061 0.000 0.891 134 L HN 0.248 nan 8.230 nan 0.000 0.433 135 A N -0.684 122.130 122.820 -0.010 0.000 1.883 135 A HA -0.319 4.001 4.320 -0.001 0.000 0.217 135 A C 2.081 179.708 177.584 0.072 0.000 1.186 135 A CA 1.988 54.043 52.037 0.029 0.000 0.624 135 A CB -1.193 17.802 19.000 -0.009 0.000 0.822 135 A HN 0.628 nan 8.150 nan 0.000 0.444 136 D N -1.490 118.950 120.400 0.066 0.000 2.106 136 D HA -0.225 4.414 4.640 -0.001 0.000 0.191 136 D C 1.661 178.083 176.300 0.204 0.000 0.997 136 D CA 1.821 55.900 54.000 0.132 0.000 0.834 136 D CB -0.272 40.640 40.800 0.187 0.000 0.956 136 D HN 0.370 nan 8.370 nan 0.000 0.448 137 F N 0.713 120.735 119.950 0.120 0.000 2.091 137 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 137 F C 1.965 177.800 175.800 0.059 0.000 1.103 137 F CA 1.464 59.532 58.000 0.114 0.000 1.228 137 F CB -0.370 38.702 39.000 0.120 0.000 0.984 137 F HN 0.035 nan 8.300 nan 0.000 0.477 138 L N -0.010 121.298 121.223 0.141 0.000 2.046 138 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 138 L C 2.868 179.736 176.870 -0.002 0.000 1.077 138 L CA 1.669 56.537 54.840 0.048 0.000 0.747 138 L CB -1.670 40.471 42.059 0.136 0.000 0.896 138 L HN 0.363 nan 8.230 nan 0.000 0.432 139 E N 0.716 120.929 120.200 0.021 0.000 2.006 139 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 139 E C 1.880 178.466 176.600 -0.024 0.000 0.993 139 E CA 1.521 57.925 56.400 0.008 0.000 0.808 139 E CB -0.886 28.829 29.700 0.024 0.000 0.764 139 E HN 0.479 nan 8.360 nan 0.000 0.449 140 N N 1.396 120.081 118.700 -0.025 0.000 2.091 140 N HA -0.151 4.588 4.740 -0.001 0.000 0.193 140 N C 1.487 176.933 175.510 -0.106 0.000 1.021 140 N CA 1.531 54.553 53.050 -0.048 0.000 0.862 140 N CB -0.351 38.123 38.487 -0.021 0.000 1.018 140 N HN 0.492 nan 8.380 nan 0.000 0.429 141 N N 0.425 119.001 118.700 -0.206 0.000 2.461 141 N HA -0.004 4.735 4.740 -0.001 0.000 0.188 141 N C 0.526 175.964 175.510 -0.120 0.000 1.134 141 N CA 0.495 53.405 53.050 -0.233 0.000 0.878 141 N CB 0.305 38.510 38.487 -0.471 0.000 0.972 141 N HN 0.250 nan 8.380 nan 0.000 0.456 142 G N 2.333 111.087 108.800 -0.077 0.000 2.314 142 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.292 142 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.292 142 G C 0.227 175.119 174.900 -0.013 0.000 1.059 142 G CA 0.572 45.651 45.100 -0.035 0.000 0.982 142 G HN 0.498 nan 8.290 nan 0.000 0.505 143 M N -3.425 116.181 119.600 0.011 0.000 4.125 143 M HA 0.670 5.149 4.480 -0.001 0.000 0.476 143 M C 0.834 177.220 176.300 0.143 0.000 1.980 143 M CA 0.168 55.513 55.300 0.073 0.000 0.547 143 M CB 0.169 32.853 32.600 0.140 0.000 1.434 143 M HN 0.264 nan 8.290 nan 0.000 0.548 144 K N 0.516 120.966 120.400 0.084 0.000 1.992 144 K HA -0.043 4.276 4.320 -0.001 0.000 0.210 144 K C 1.447 178.092 176.600 0.075 0.000 1.036 144 K CA 1.999 58.347 56.287 0.102 0.000 0.946 144 K CB -1.085 31.449 32.500 0.057 0.000 0.742 144 K HN 0.555 nan 8.250 nan 0.000 0.442 145 D N 0.830 121.240 120.400 0.016 0.000 2.322 145 D HA -0.051 4.589 4.640 -0.001 0.000 0.210 145 D C 0.786 177.038 176.300 -0.080 0.000 0.983 145 D CA 1.409 55.398 54.000 -0.019 0.000 0.902 145 D CB -0.710 40.073 40.800 -0.028 0.000 0.905 145 D HN 0.609 nan 8.370 nan 0.000 0.483 146 K N 0.120 120.436 120.400 -0.140 0.000 2.436 146 K HA 0.489 4.809 4.320 -0.001 0.000 0.275 146 K C 0.370 176.679 176.600 -0.484 0.000 0.999 146 K CA 0.329 56.401 56.287 -0.358 0.000 0.980 146 K CB -0.519 31.668 32.500 -0.523 0.000 0.919 146 K HN 0.416 nan 8.250 nan 0.000 0.484 147 K N 1.728 121.857 120.400 -0.452 0.000 2.205 147 K HA 0.743 5.062 4.320 -0.001 0.000 0.279 147 K C -0.649 175.676 176.600 -0.458 0.000 1.027 147 K CA -0.277 55.828 56.287 -0.304 0.000 0.932 147 K CB 0.218 32.615 32.500 -0.172 0.000 1.032 147 K HN 0.565 nan 8.250 nan 0.000 0.466 148 F N -0.196 119.725 119.950 -0.048 0.000 2.814 148 F HA 0.588 5.114 4.527 -0.001 0.000 0.353 148 F C -0.468 175.313 175.800 -0.032 0.000 1.177 148 F CA -0.755 57.205 58.000 -0.066 0.000 1.036 148 F CB 2.480 41.474 39.000 -0.011 0.000 1.455 148 F HN 0.477 nan 8.300 nan 0.000 0.520 149 D N 1.518 122.082 120.400 0.274 0.000 2.575 149 D HA 0.323 4.962 4.640 -0.001 0.000 0.250 149 D C -1.333 175.161 176.300 0.323 0.000 1.279 149 D CA -0.169 53.999 54.000 0.281 0.000 0.925 149 D CB 2.013 43.057 40.800 0.406 0.000 1.261 149 D HN 0.394 nan 8.370 nan 0.000 0.567 150 L N 1.564 122.904 121.223 0.194 0.000 2.312 150 L HA 0.731 5.071 4.340 -0.001 0.000 0.281 150 L C 0.279 177.235 176.870 0.143 0.000 1.070 150 L CA -0.345 54.575 54.840 0.133 0.000 0.805 150 L CB 1.133 43.217 42.059 0.042 0.000 1.174 150 L HN 0.417 nan 8.230 nan 0.000 0.434 151 G N 3.995 112.877 108.800 0.136 0.000 2.347 151 G HA2 0.334 4.293 3.960 -0.001 0.000 0.314 151 G HA3 0.334 4.293 3.960 -0.001 0.000 0.314 151 G C -1.201 173.834 174.900 0.225 0.000 1.126 151 G CA -0.334 44.848 45.100 0.136 0.000 0.929 151 G HN 0.437 nan 8.290 nan 0.000 0.441 152 F N 3.317 123.301 119.950 0.056 0.000 2.350 152 F HA 0.407 4.933 4.527 -0.001 0.000 0.365 152 F C 0.560 176.430 175.800 0.118 0.000 1.122 152 F CA -1.193 56.860 58.000 0.088 0.000 1.139 152 F CB 1.196 40.246 39.000 0.083 0.000 1.220 152 F HN 0.214 nan 8.300 nan 0.000 0.499 153 T N 7.948 122.597 114.554 0.159 0.000 2.992 153 T HA 0.111 4.460 4.350 -0.001 0.000 0.299 153 T C -0.580 174.029 174.700 -0.152 0.000 1.027 153 T CA 0.083 62.177 62.100 -0.011 0.000 1.001 153 T CB -0.818 68.063 68.868 0.022 0.000 1.005 153 T HN 0.323 nan 8.240 nan 0.000 0.599 154 F N 3.598 123.241 119.950 -0.512 0.000 2.303 154 F HA 0.301 4.827 4.527 -0.001 0.000 0.368 154 F C 0.772 176.396 175.800 -0.295 0.000 1.105 154 F CA -1.642 56.034 58.000 -0.540 0.000 1.153 154 F CB 0.422 39.022 39.000 -0.667 0.000 1.362 154 F HN 0.319 nan 8.300 nan 0.000 0.511 155 S N 6.455 121.822 115.700 -0.555 0.000 3.613 155 S HA 0.146 4.615 4.470 -0.001 0.000 0.220 155 S C -0.650 173.182 174.600 -1.279 0.000 1.261 155 S CA 0.301 58.037 58.200 -0.774 0.000 1.143 155 S CB -1.252 61.497 63.200 -0.751 0.000 1.315 155 S HN 0.394 nan 8.310 nan 0.000 0.450 156 F N 0.758 120.350 119.950 -0.598 0.000 2.662 156 F HA 0.442 4.969 4.527 -0.001 0.000 0.312 156 F C -2.535 173.063 175.800 -0.336 0.000 1.113 156 F CA -2.532 55.157 58.000 -0.518 0.000 0.951 156 F CB 1.266 39.761 39.000 -0.841 0.000 1.344 156 F HN -0.156 nan 8.300 nan 0.000 0.462 157 P HA 0.210 nan 4.420 nan 0.000 0.271 157 P C -1.018 176.045 177.300 -0.394 0.000 1.233 157 P CA 0.118 63.108 63.100 -0.183 0.000 0.764 157 P CB 0.625 32.354 31.700 0.048 0.000 0.825 158 C N 3.018 121.959 119.300 -0.598 0.000 2.797 158 C HA 0.338 4.797 4.460 -0.001 0.000 0.306 158 C C 0.186 174.793 174.990 -0.638 0.000 1.207 158 C CA -0.574 58.177 59.018 -0.445 0.000 1.507 158 C CB 2.210 29.873 27.740 -0.127 0.000 2.028 158 C HN 0.341 nan 8.230 nan 0.000 0.475 159 V N 3.996 123.694 119.914 -0.360 0.000 2.339 159 V HA 0.178 4.298 4.120 -0.001 0.000 0.261 159 V C 0.014 176.109 176.094 0.002 0.000 1.058 159 V CA 0.036 62.259 62.300 -0.127 0.000 0.897 159 V CB 0.550 32.373 31.823 -0.001 0.000 1.052 159 V HN 0.765 nan 8.190 nan 0.000 0.480 160 Q N 4.348 124.194 119.800 0.077 0.000 2.296 160 Q HA 0.252 4.591 4.340 -0.001 0.000 0.262 160 Q C 0.010 176.034 176.000 0.041 0.000 0.981 160 Q CA 0.080 55.950 55.803 0.111 0.000 0.905 160 Q CB 1.195 30.073 28.738 0.233 0.000 1.186 160 Q HN 0.495 nan 8.270 nan 0.000 0.399 161 K N 1.906 122.233 120.400 -0.121 0.000 2.533 161 K HA 0.371 4.690 4.320 -0.001 0.000 0.207 161 K C -0.230 176.095 176.600 -0.457 0.000 1.052 161 K CA 0.036 56.116 56.287 -0.345 0.000 1.030 161 K CB 0.388 32.677 32.500 -0.352 0.000 1.522 161 K HN 0.909 nan 8.250 nan 0.000 0.543 162 G N 1.264 109.512 108.800 -0.921 0.000 2.781 162 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.683 162 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.683 162 G C 0.509 175.306 174.900 -0.171 0.000 1.390 162 G CA -0.683 44.084 45.100 -0.556 0.000 0.850 162 G HN 0.439 nan 8.290 nan 0.000 0.557 163 L N 0.589 121.792 121.223 -0.033 0.000 2.093 163 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 163 L C 3.327 180.218 176.870 0.035 0.000 1.085 163 L CA 2.499 57.360 54.840 0.034 0.000 0.755 163 L CB -0.665 41.423 42.059 0.049 0.000 0.904 163 L HN 0.990 nan 8.230 nan 0.000 0.435 164 T N -4.297 110.273 114.554 0.026 0.000 2.942 164 T HA -0.168 4.181 4.350 -0.001 0.000 0.265 164 T C 1.049 175.769 174.700 0.034 0.000 1.062 164 T CA 0.461 62.583 62.100 0.036 0.000 1.139 164 T CB -0.227 68.659 68.868 0.030 0.000 0.883 164 T HN 0.170 nan 8.240 nan 0.000 0.468 165 H N 1.523 120.560 119.070 -0.055 0.000 2.641 165 H HA 0.705 5.260 4.556 -0.001 0.000 0.295 165 H C -1.073 174.219 175.328 -0.061 0.000 1.070 165 H CA -0.673 55.338 56.048 -0.062 0.000 1.257 165 H CB 0.531 30.244 29.762 -0.081 0.000 1.393 165 H HN 0.457 nan 8.280 nan 0.000 0.464 166 A N 4.309 127.132 122.820 0.005 0.000 2.343 166 A HA 0.530 4.849 4.320 -0.001 0.000 0.316 166 A C -0.449 177.126 177.584 -0.015 0.000 1.104 166 A CA -0.692 51.366 52.037 0.035 0.000 0.768 166 A CB 1.120 20.128 19.000 0.013 0.000 1.213 166 A HN 0.632 nan 8.150 nan 0.000 0.456 167 T N 2.715 117.276 114.554 0.012 0.000 2.779 167 T HA 0.426 4.776 4.350 -0.001 0.000 0.280 167 T C -0.227 174.427 174.700 -0.078 0.000 0.987 167 T CA -0.298 61.787 62.100 -0.025 0.000 0.966 167 T CB 0.914 69.798 68.868 0.027 0.000 0.933 167 T HN 0.602 nan 8.240 nan 0.000 0.442 168 L N 4.992 126.166 121.223 -0.081 0.000 2.455 168 L HA 0.186 4.525 4.340 -0.001 0.000 0.272 168 L C 0.974 177.751 176.870 -0.156 0.000 1.174 168 L CA 0.625 55.389 54.840 -0.126 0.000 0.869 168 L CB 0.508 42.433 42.059 -0.223 0.000 1.130 168 L HN 0.561 nan 8.230 nan 0.000 0.474 169 V N 4.685 124.496 119.914 -0.172 0.000 2.492 169 V HA 0.214 4.333 4.120 -0.001 0.000 0.241 169 V C 0.667 176.718 176.094 -0.072 0.000 1.041 169 V CA 1.186 63.429 62.300 -0.094 0.000 1.057 169 V CB -0.523 31.270 31.823 -0.050 0.000 0.711 169 V HN 0.974 nan 8.190 nan 0.000 0.468 170 R N -2.228 118.205 120.500 -0.112 0.000 2.709 170 R HA 0.247 4.587 4.340 -0.001 0.000 0.270 170 R C -2.156 174.059 176.300 -0.142 0.000 1.038 170 R CA -0.818 55.226 56.100 -0.093 0.000 0.872 170 R CB 0.515 30.818 30.300 0.006 0.000 1.259 170 R HN 0.106 nan 8.270 nan 0.000 0.473 171 W N 2.158 123.354 121.300 -0.173 0.000 2.316 171 W HA 0.378 5.037 4.660 -0.001 0.000 0.311 171 W C 0.479 176.787 176.519 -0.351 0.000 1.217 171 W CA -0.064 57.089 57.345 -0.320 0.000 1.199 171 W CB 2.000 31.383 29.460 -0.129 0.000 1.202 171 W HN 0.720 nan 8.180 nan 0.000 0.528 172 T N 0.357 115.086 114.554 0.293 0.000 2.905 172 T HA 0.667 5.017 4.350 -0.001 0.000 0.283 172 T C 0.108 175.087 174.700 0.465 0.000 1.031 172 T CA -0.669 61.583 62.100 0.254 0.000 1.002 172 T CB 2.126 71.171 68.868 0.295 0.000 1.200 172 T HN 0.601 nan 8.240 nan 0.000 0.560 173 K N -0.751 119.900 120.400 0.417 0.000 2.147 173 K HA -0.171 4.148 4.320 -0.001 0.000 0.295 173 K C 1.073 177.916 176.600 0.406 0.000 1.670 173 K CA 1.051 57.581 56.287 0.404 0.000 0.554 173 K CB -1.786 30.925 32.500 0.352 0.000 0.875 173 K HN 0.970 nan 8.250 nan 0.000 0.734 174 G N 0.431 109.461 108.800 0.383 0.000 3.371 174 G HA2 0.356 4.315 3.960 -0.001 0.000 0.248 174 G HA3 0.356 4.315 3.960 -0.001 0.000 0.248 174 G C -0.423 174.556 174.900 0.132 0.000 1.161 174 G CA -0.138 45.092 45.100 0.216 0.000 0.796 174 G HN 0.131 nan 8.290 nan 0.000 0.539 175 F N 0.907 120.812 119.950 -0.075 0.000 2.425 175 F HA 0.523 5.049 4.527 -0.001 0.000 0.331 175 F C 0.886 176.408 175.800 -0.464 0.000 1.085 175 F CA -1.334 56.361 58.000 -0.508 0.000 1.028 175 F CB 2.391 40.708 39.000 -1.138 0.000 1.177 175 F HN 0.032 nan 8.300 nan 0.000 0.487 176 S N 0.116 115.503 115.700 -0.521 0.000 2.665 176 S HA 0.536 5.005 4.470 -0.001 0.000 0.226 176 S C -0.544 173.941 174.600 -0.191 0.000 0.773 176 S CA -0.637 57.415 58.200 -0.246 0.000 1.041 176 S CB -0.515 62.617 63.200 -0.114 0.000 1.570 176 S HN 0.749 nan 8.310 nan 0.000 0.470 177 A N 2.547 125.166 122.820 -0.335 0.000 2.440 177 A HA 0.514 4.834 4.320 -0.001 0.000 0.251 177 A C 0.493 178.280 177.584 0.338 0.000 1.089 177 A CA -0.145 51.920 52.037 0.046 0.000 0.779 177 A CB 0.094 19.174 19.000 0.134 0.000 1.022 177 A HN 0.694 nan 8.150 nan 0.000 0.492 178 D N 1.178 121.711 120.400 0.220 0.000 2.329 178 D HA 0.407 5.046 4.640 -0.001 0.000 0.246 178 D C 0.796 177.237 176.300 0.236 0.000 1.111 178 D CA 0.435 54.575 54.000 0.233 0.000 0.941 178 D CB 1.128 42.014 40.800 0.144 0.000 1.169 178 D HN 1.380 nan 8.370 nan 0.000 0.441 179 G N 0.066 109.006 108.800 0.233 0.000 2.143 179 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.249 179 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.249 179 G C 0.600 175.559 174.900 0.098 0.000 0.981 179 G CA 0.356 45.543 45.100 0.146 0.000 0.665 179 G HN 0.509 nan 8.290 nan 0.000 0.528 180 V N -0.487 119.620 119.914 0.322 0.000 2.911 180 V HA 0.225 4.345 4.120 -0.001 0.000 0.237 180 V C 1.319 177.530 176.094 0.194 0.000 1.156 180 V CA 0.973 63.434 62.300 0.268 0.000 1.180 180 V CB 0.019 32.068 31.823 0.376 0.000 0.932 180 V HN 0.439 nan 8.190 nan 0.000 0.483 181 E N 0.985 121.228 120.200 0.072 0.000 2.415 181 E HA 0.346 4.695 4.350 -0.001 0.000 0.263 181 E C 1.203 177.750 176.600 -0.088 0.000 0.995 181 E CA 0.861 57.212 56.400 -0.081 0.000 0.915 181 E CB 0.473 30.145 29.700 -0.047 0.000 0.951 181 E HN 0.517 nan 8.360 nan 0.000 0.449 182 G N 2.725 111.438 108.800 -0.144 0.000 2.199 182 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.254 182 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.254 182 G C -0.076 174.642 174.900 -0.302 0.000 0.982 182 G CA 0.301 45.271 45.100 -0.216 0.000 0.632 182 G HN 0.681 nan 8.290 nan 0.000 0.529 183 H N -0.323 118.701 119.070 -0.077 0.000 2.544 183 H HA 0.591 5.146 4.556 -0.001 0.000 0.342 183 H C 0.269 175.510 175.328 -0.146 0.000 1.185 183 H CA -0.351 55.637 56.048 -0.099 0.000 1.264 183 H CB 0.877 30.570 29.762 -0.116 0.000 1.607 183 H HN 0.120 nan 8.280 nan 0.000 0.550 184 N N 1.315 119.984 118.700 -0.051 0.000 2.439 184 N HA -0.011 4.728 4.740 -0.001 0.000 0.243 184 N C 0.555 175.899 175.510 -0.276 0.000 1.088 184 N CA 0.098 53.011 53.050 -0.228 0.000 0.940 184 N CB 0.571 38.780 38.487 -0.464 0.000 1.180 184 N HN 0.414 nan 8.380 nan 0.000 0.505 185 V N 3.706 123.453 119.914 -0.278 0.000 2.380 185 V HA -0.286 3.834 4.120 -0.001 0.000 0.251 185 V C 2.275 178.158 176.094 -0.351 0.000 1.063 185 V CA 2.328 64.384 62.300 -0.407 0.000 1.055 185 V CB -1.034 30.516 31.823 -0.456 0.000 0.657 185 V HN 0.790 nan 8.190 nan 0.000 0.455 186 A N -0.665 122.030 122.820 -0.209 0.000 1.940 186 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 186 A C 2.286 179.747 177.584 -0.204 0.000 1.176 186 A CA 2.099 54.058 52.037 -0.130 0.000 0.631 186 A CB -0.442 18.501 19.000 -0.095 0.000 0.814 186 A HN 0.649 nan 8.150 nan 0.000 0.446 187 E N -0.377 119.665 120.200 -0.264 0.000 2.112 187 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 187 E C 1.917 178.350 176.600 -0.279 0.000 0.979 187 E CA 0.444 56.705 56.400 -0.231 0.000 0.814 187 E CB -0.150 29.423 29.700 -0.212 0.000 0.762 187 E HN 0.624 nan 8.360 nan 0.000 0.460 188 L N 0.492 121.454 121.223 -0.436 0.000 1.970 188 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 188 L C 2.634 179.215 176.870 -0.483 0.000 1.071 188 L CA 0.916 55.396 54.840 -0.601 0.000 0.751 188 L CB -0.509 40.858 42.059 -1.154 0.000 0.889 188 L HN 0.293 nan 8.230 nan 0.000 0.432 189 L N -0.095 120.837 121.223 -0.485 0.000 2.012 189 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 189 L C 2.589 179.391 176.870 -0.114 0.000 1.073 189 L CA 1.805 56.579 54.840 -0.111 0.000 0.748 189 L CB -0.586 41.378 42.059 -0.157 0.000 0.891 189 L HN 0.235 nan 8.230 nan 0.000 0.431 190 Q N -1.065 118.651 119.800 -0.141 0.000 2.197 190 Q HA -0.187 4.152 4.340 -0.001 0.000 0.207 190 Q C 1.919 177.873 176.000 -0.077 0.000 0.984 190 Q CA 2.503 58.250 55.803 -0.095 0.000 0.869 190 Q CB -0.416 28.267 28.738 -0.091 0.000 0.906 190 Q HN 0.618 nan 8.270 nan 0.000 0.426 191 T N 0.632 115.128 114.554 -0.096 0.000 2.668 191 T HA -0.098 4.252 4.350 -0.001 0.000 0.262 191 T C 1.383 176.057 174.700 -0.044 0.000 1.045 191 T CA 1.267 63.324 62.100 -0.072 0.000 1.152 191 T CB -0.259 68.554 68.868 -0.091 0.000 0.864 191 T HN 0.322 nan 8.240 nan 0.000 0.419 192 E N 1.478 121.658 120.200 -0.033 0.000 2.118 192 E HA -0.068 4.282 4.350 -0.001 0.000 0.195 192 E C 2.344 178.937 176.600 -0.012 0.000 0.992 192 E CA 0.758 57.157 56.400 -0.002 0.000 0.804 192 E CB -0.592 29.137 29.700 0.049 0.000 0.741 192 E HN 0.472 nan 8.360 nan 0.000 0.458 193 L N 1.168 122.378 121.223 -0.022 0.000 2.046 193 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 193 L C 2.074 178.936 176.870 -0.013 0.000 1.077 193 L CA 1.256 56.084 54.840 -0.021 0.000 0.747 193 L CB -0.469 41.573 42.059 -0.028 0.000 0.896 193 L HN 0.002 nan 8.230 nan 0.000 0.432 194 D N -0.150 120.239 120.400 -0.017 0.000 2.117 194 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 194 D C 2.181 178.474 176.300 -0.011 0.000 0.982 194 D CA 0.942 54.935 54.000 -0.013 0.000 0.828 194 D CB -0.095 40.694 40.800 -0.019 0.000 0.967 194 D HN 0.070 nan 8.370 nan 0.000 0.464 195 K N 0.425 120.818 120.400 -0.013 0.000 2.574 195 K HA 0.054 4.373 4.320 -0.001 0.000 0.193 195 K C 1.466 178.062 176.600 -0.008 0.000 1.035 195 K CA 0.340 56.621 56.287 -0.010 0.000 0.982 195 K CB -0.061 32.434 32.500 -0.009 0.000 0.795 195 K HN 0.135 nan 8.250 nan 0.000 0.491 196 R N -0.207 120.288 120.500 -0.008 0.000 2.629 196 R HA 0.164 4.503 4.340 -0.001 0.000 0.408 196 R C -0.464 175.836 176.300 0.001 0.000 1.057 196 R CA -0.064 56.032 56.100 -0.007 0.000 1.119 196 R CB 0.267 30.558 30.300 -0.015 0.000 1.403 196 R HN 0.373 nan 8.270 nan 0.000 0.576 197 E N 0.821 121.022 120.200 0.001 0.000 2.403 197 E HA -0.215 4.134 4.350 -0.001 0.000 0.241 197 E C -0.843 175.767 176.600 0.016 0.000 1.201 197 E CA 0.525 56.929 56.400 0.006 0.000 0.721 197 E CB -1.080 28.622 29.700 0.004 0.000 1.245 197 E HN 0.293 nan 8.360 nan 0.000 0.392 198 L N -0.034 121.202 121.223 0.021 0.000 2.275 198 L HA 0.461 4.800 4.340 -0.001 0.000 0.288 198 L C 1.195 178.094 176.870 0.049 0.000 1.046 198 L CA 0.054 54.921 54.840 0.045 0.000 0.805 198 L CB 0.925 43.012 42.059 0.046 0.000 1.193 198 L HN 0.313 nan 8.230 nan 0.000 0.426 202 K N 0.754 121.195 120.400 0.068 0.000 1.987 202 K HA -0.081 4.238 4.320 -0.001 0.000 0.216 202 K C 0.974 177.603 176.600 0.049 0.000 1.051 202 K CA 2.386 58.700 56.287 0.046 0.000 0.942 202 K CB -0.311 32.213 32.500 0.039 0.000 0.722 202 K HN 0.939 nan 8.250 nan 0.000 0.444 203 C N -2.269 117.076 119.300 0.075 0.000 2.822 203 C HA 0.825 5.284 4.460 -0.001 0.000 0.341 203 C C -1.192 173.844 174.990 0.078 0.000 1.301 203 C CA -0.293 58.769 59.018 0.074 0.000 1.706 203 C CB 1.939 29.738 27.740 0.098 0.000 2.178 203 C HN 0.564 nan 8.230 nan 0.000 0.481 204 V N 2.624 122.580 119.914 0.069 0.000 2.653 204 V HA 0.645 4.764 4.120 -0.001 0.000 0.298 204 V C -0.148 176.002 176.094 0.092 0.000 1.097 204 V CA -0.167 62.179 62.300 0.078 0.000 0.908 204 V CB 1.289 33.133 31.823 0.035 0.000 1.024 204 V HN 1.239 nan 8.190 nan 0.000 0.435 205 A N 4.691 127.581 122.820 0.117 0.000 2.288 205 A HA 0.865 5.184 4.320 -0.001 0.000 0.320 205 A C -0.617 177.050 177.584 0.139 0.000 1.217 205 A CA -0.536 51.561 52.037 0.100 0.000 0.840 205 A CB 1.395 20.440 19.000 0.075 0.000 1.179 205 A HN 0.772 nan 8.150 nan 0.000 0.504 206 V N 3.501 123.483 119.914 0.114 0.000 2.383 206 V HA 0.457 4.576 4.120 -0.001 0.000 0.275 206 V C -0.150 175.983 176.094 0.065 0.000 1.036 206 V CA -0.306 62.062 62.300 0.113 0.000 0.889 206 V CB 0.963 32.836 31.823 0.083 0.000 0.985 206 V HN 0.629 nan 8.190 nan 0.000 0.459 207 V N 4.629 124.570 119.914 0.045 0.000 2.735 207 V HA 0.427 4.546 4.120 -0.001 0.000 0.310 207 V C 0.102 176.182 176.094 -0.023 0.000 1.061 207 V CA -0.842 61.467 62.300 0.013 0.000 0.913 207 V CB 2.168 33.998 31.823 0.012 0.000 1.005 207 V HN 0.919 nan 8.190 nan 0.000 0.428 208 N N 1.946 120.620 118.700 -0.043 0.000 2.483 208 N HA 0.046 4.785 4.740 -0.001 0.000 0.269 208 N C 0.567 176.017 175.510 -0.101 0.000 1.209 208 N CA -0.034 52.962 53.050 -0.091 0.000 0.969 208 N CB 1.754 40.187 38.487 -0.089 0.000 1.173 208 N HN 0.890 nan 8.380 nan 0.000 0.475 209 D N 0.542 120.858 120.400 -0.140 0.000 2.117 209 D HA -0.208 4.432 4.640 -0.001 0.000 0.197 209 D C 1.673 177.908 176.300 -0.109 0.000 0.987 209 D CA 2.299 56.227 54.000 -0.119 0.000 0.829 209 D CB -0.960 39.757 40.800 -0.139 0.000 0.961 209 D HN 0.702 nan 8.370 nan 0.000 0.460 210 T N -0.788 113.690 114.554 -0.127 0.000 2.684 210 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 210 T C 2.212 176.851 174.700 -0.102 0.000 1.036 210 T CA 1.748 63.771 62.100 -0.128 0.000 1.148 210 T CB -1.079 67.691 68.868 -0.163 0.000 0.863 210 T HN 0.115 nan 8.240 nan 0.000 0.436 211 V N 2.230 122.090 119.914 -0.091 0.000 2.295 211 V HA -0.035 4.084 4.120 -0.001 0.000 0.246 211 V C 3.142 179.199 176.094 -0.061 0.000 1.049 211 V CA 1.870 64.127 62.300 -0.072 0.000 1.024 211 V CB -1.667 30.122 31.823 -0.057 0.000 0.648 211 V HN 0.676 nan 8.190 nan 0.000 0.447 212 G N -0.377 108.388 108.800 -0.058 0.000 2.440 212 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.218 212 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.218 212 G C 1.684 176.552 174.900 -0.053 0.000 1.154 212 G CA 1.614 46.685 45.100 -0.048 0.000 0.767 212 G HN 0.481 nan 8.290 nan 0.000 0.552 213 T N 0.939 115.455 114.554 -0.064 0.000 2.737 213 T HA -0.064 4.286 4.350 -0.001 0.000 0.265 213 T C 2.286 176.950 174.700 -0.060 0.000 1.038 213 T CA 0.985 63.046 62.100 -0.066 0.000 1.144 213 T CB -0.271 68.547 68.868 -0.082 0.000 0.866 213 T HN 0.171 nan 8.240 nan 0.000 0.434 214 L N 0.672 121.858 121.223 -0.062 0.000 2.043 214 L HA -0.192 4.148 4.340 -0.001 0.000 0.212 214 L C 2.695 179.539 176.870 -0.043 0.000 1.075 214 L CA 1.664 56.473 54.840 -0.051 0.000 0.752 214 L CB -0.526 41.501 42.059 -0.053 0.000 0.891 214 L HN 0.295 nan 8.230 nan 0.000 0.432 215 A N -1.212 121.581 122.820 -0.045 0.000 1.877 215 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 215 A C 2.367 179.928 177.584 -0.037 0.000 1.186 215 A CA 1.985 53.998 52.037 -0.041 0.000 0.620 215 A CB -0.878 18.096 19.000 -0.045 0.000 0.822 215 A HN 0.493 nan 8.150 nan 0.000 0.443 216 S N -1.300 114.377 115.700 -0.038 0.000 2.383 216 S HA -0.223 4.246 4.470 -0.001 0.000 0.229 216 S C 2.010 176.593 174.600 -0.029 0.000 1.030 216 S CA 1.353 59.534 58.200 -0.032 0.000 1.002 216 S CB -0.806 62.374 63.200 -0.033 0.000 0.829 216 S HN 0.770 nan 8.310 nan 0.000 0.467 217 c N 1.572 120.152 118.600 -0.033 0.000 2.466 217 c HA 0.153 4.722 4.570 -0.001 0.000 0.278 217 c C 2.902 176.980 174.090 -0.021 0.000 1.288 217 c CA 0.704 57.016 56.329 -0.029 0.000 1.722 217 c CB -1.451 41.038 42.510 -0.035 0.000 2.017 217 c HN 0.583 nan 8.230 nan 0.000 0.488 218 A N 0.418 123.226 122.820 -0.021 0.000 1.898 218 A HA -0.014 4.306 4.320 -0.001 0.000 0.216 218 A C 2.165 179.741 177.584 -0.014 0.000 1.181 218 A CA 1.564 53.591 52.037 -0.016 0.000 0.620 218 A CB -0.774 18.215 19.000 -0.019 0.000 0.819 218 A HN 0.660 nan 8.150 nan 0.000 0.442 219 L N -0.762 120.451 121.223 -0.017 0.000 2.189 219 L HA -0.254 4.085 4.340 -0.001 0.000 0.214 219 L C 2.448 179.313 176.870 -0.009 0.000 1.097 219 L CA 1.744 56.576 54.840 -0.014 0.000 0.764 219 L CB -0.403 41.646 42.059 -0.017 0.000 0.900 219 L HN 0.555 nan 8.230 nan 0.000 0.436 220 E N -1.513 118.682 120.200 -0.009 0.000 2.134 220 E HA -0.005 4.344 4.350 -0.001 0.000 0.194 220 E C 0.387 176.984 176.600 -0.005 0.000 0.937 220 E CA 0.001 56.398 56.400 -0.006 0.000 0.874 220 E CB 0.333 30.029 29.700 -0.007 0.000 0.853 220 E HN 0.146 nan 8.360 nan 0.000 0.471 221 D N 0.499 120.895 120.400 -0.006 0.000 2.280 221 D HA 0.134 4.773 4.640 -0.001 0.000 0.236 221 D C -2.073 174.226 176.300 -0.003 0.000 1.082 221 D CA -2.356 51.641 54.000 -0.004 0.000 0.834 221 D CB 1.758 42.556 40.800 -0.004 0.000 1.100 221 D HN -0.223 nan 8.370 nan 0.000 0.486 222 P HA -0.037 nan 4.420 nan 0.000 0.226 222 P C 0.646 177.947 177.300 0.003 0.000 1.153 222 P CA 1.121 64.221 63.100 -0.000 0.000 0.777 222 P CB 0.337 32.037 31.700 0.001 0.000 0.794 223 K N -1.494 118.909 120.400 0.006 0.000 2.374 223 K HA 0.141 4.460 4.320 -0.001 0.000 0.196 223 K C 0.586 177.197 176.600 0.017 0.000 1.023 223 K CA 0.020 56.314 56.287 0.012 0.000 1.103 223 K CB -1.260 31.249 32.500 0.014 0.000 0.848 223 K HN 0.162 nan 8.250 nan 0.000 0.528 224 c N 1.749 120.355 118.600 0.010 0.000 2.619 224 c HA 0.599 5.168 4.570 -0.001 0.000 0.389 224 c C 1.517 175.614 174.090 0.012 0.000 1.314 224 c CA 0.285 56.621 56.329 0.011 0.000 1.678 224 c CB -0.822 41.687 42.510 -0.002 0.000 2.398 224 c HN 0.629 nan 8.230 nan 0.000 0.582 225 A N 4.868 127.704 122.820 0.026 0.000 2.469 225 A HA 0.521 4.840 4.320 -0.001 0.000 0.245 225 A C 0.095 177.710 177.584 0.051 0.000 1.221 225 A CA 0.148 52.205 52.037 0.034 0.000 0.946 225 A CB 0.318 19.346 19.000 0.048 0.000 1.049 225 A HN 0.662 nan 8.150 nan 0.000 0.529 226 V N -0.951 118.983 119.914 0.033 0.000 3.007 226 V HA 0.764 4.883 4.120 -0.001 0.000 0.311 226 V C 0.079 176.162 176.094 -0.018 0.000 1.120 226 V CA -0.213 62.103 62.300 0.027 0.000 0.980 226 V CB 2.017 33.853 31.823 0.022 0.000 1.033 226 V HN 0.366 nan 8.190 nan 0.000 0.429 227 G N 2.367 111.137 108.800 -0.051 0.000 2.990 227 G HA2 0.577 4.536 3.960 -0.001 0.000 0.300 227 G HA3 0.577 4.536 3.960 -0.001 0.000 0.300 227 G C -1.489 173.338 174.900 -0.122 0.000 1.498 227 G CA -0.349 44.702 45.100 -0.081 0.000 1.074 227 G HN 0.536 nan 8.290 nan 0.000 0.542 228 L N 3.483 124.641 121.223 -0.108 0.000 2.289 228 L HA 0.659 4.999 4.340 -0.001 0.000 0.285 228 L C -0.689 176.126 176.870 -0.091 0.000 1.049 228 L CA -0.899 53.876 54.840 -0.109 0.000 0.804 228 L CB 1.045 43.090 42.059 -0.022 0.000 1.195 228 L HN 0.292 nan 8.230 nan 0.000 0.428 229 I N 6.981 127.504 120.570 -0.078 0.000 2.382 229 I HA 0.270 4.439 4.170 -0.001 0.000 0.285 229 I C -0.405 175.739 176.117 0.045 0.000 1.007 229 I CA -0.437 60.837 61.300 -0.044 0.000 1.142 229 I CB 1.677 39.631 38.000 -0.078 0.000 1.289 229 I HN 0.483 nan 8.210 nan 0.000 0.453 230 V N 3.788 123.725 119.914 0.039 0.000 2.313 230 V HA 0.878 4.997 4.120 -0.001 0.000 0.262 230 V C 0.234 176.290 176.094 -0.063 0.000 1.011 230 V CA -0.205 62.123 62.300 0.047 0.000 0.858 230 V CB 0.423 32.317 31.823 0.119 0.000 1.104 230 V HN 0.753 nan 8.190 nan 0.000 0.456 231 G N 1.752 110.533 108.800 -0.032 0.000 3.377 231 G HA2 0.299 4.258 3.960 -0.001 0.000 0.182 231 G HA3 0.299 4.258 3.960 -0.001 0.000 0.182 231 G C 0.624 175.509 174.900 -0.024 0.000 1.166 231 G CA 0.606 45.681 45.100 -0.041 0.000 0.771 231 G HN 0.265 nan 8.290 nan 0.000 0.701 232 T N 0.449 114.999 114.554 -0.006 0.000 2.849 232 T HA 0.190 4.539 4.350 -0.001 0.000 0.270 232 T C 0.927 175.646 174.700 0.033 0.000 1.066 232 T CA 1.632 63.728 62.100 -0.005 0.000 1.130 232 T CB -0.334 68.535 68.868 0.003 0.000 0.864 232 T HN 0.779 nan 8.240 nan 0.000 0.481 233 G N -0.702 108.124 108.800 0.044 0.000 2.672 233 G HA2 0.533 4.492 3.960 -0.001 0.000 0.292 233 G HA3 0.533 4.492 3.960 -0.001 0.000 0.292 233 G C -1.425 173.543 174.900 0.112 0.000 1.375 233 G CA -0.457 44.706 45.100 0.106 0.000 0.890 233 G HN 0.017 nan 8.290 nan 0.000 0.476 234 T N -0.180 114.500 114.554 0.210 0.000 2.856 234 T HA 0.684 5.034 4.350 -0.001 0.000 0.283 234 T C -0.768 174.177 174.700 0.410 0.000 1.008 234 T CA -0.586 61.722 62.100 0.348 0.000 0.997 234 T CB 1.308 70.457 68.868 0.469 0.000 0.992 234 T HN 0.749 nan 8.240 nan 0.000 0.454 235 N N 2.118 120.881 118.700 0.106 0.000 3.452 235 N HA 0.426 5.165 4.740 -0.001 0.000 0.231 235 N C -2.134 172.888 175.510 -0.813 0.000 1.264 235 N CA -0.424 52.302 53.050 -0.539 0.000 0.928 235 N CB 1.641 39.987 38.487 -0.234 0.000 1.547 235 N HN 0.512 nan 8.380 nan 0.000 0.509 236 V N 0.479 119.693 119.914 -1.167 0.000 3.040 236 V HA 1.010 5.130 4.120 -0.001 0.000 0.312 236 V C -1.113 174.741 176.094 -0.400 0.000 1.115 236 V CA -0.230 61.601 62.300 -0.782 0.000 0.998 236 V CB 1.772 32.965 31.823 -1.049 0.000 1.042 236 V HN 1.000 nan 8.190 nan 0.000 0.433 237 A N 3.917 126.617 122.820 -0.201 0.000 2.475 237 A HA 0.974 5.293 4.320 -0.001 0.000 0.301 237 A C -1.648 175.943 177.584 0.012 0.000 1.059 237 A CA -0.414 51.563 52.037 -0.099 0.000 0.710 237 A CB 1.760 20.684 19.000 -0.125 0.000 1.288 237 A HN 1.727 nan 8.150 nan 0.000 0.408 238 Y N -0.483 119.745 120.300 -0.120 0.000 2.625 238 Y HA 0.773 5.322 4.550 -0.001 0.000 0.338 238 Y C -1.104 174.753 175.900 -0.072 0.000 1.123 238 Y CA -1.637 56.408 58.100 -0.092 0.000 1.046 238 Y CB 0.730 39.136 38.460 -0.090 0.000 1.299 238 Y HN 0.563 nan 8.280 nan 0.000 0.464 239 I N 2.712 123.247 120.570 -0.059 0.000 2.441 239 I HA 0.340 4.509 4.170 -0.001 0.000 0.287 239 I C -0.185 175.866 176.117 -0.108 0.000 1.049 239 I CA 0.071 61.294 61.300 -0.129 0.000 1.381 239 I CB 1.167 39.145 38.000 -0.037 0.000 1.409 239 I HN 0.707 nan 8.210 nan 0.000 0.523 240 E N 5.266 125.333 120.200 -0.222 0.000 2.359 240 E HA 0.213 4.562 4.350 -0.001 0.000 0.266 240 E C -1.085 175.473 176.600 -0.071 0.000 0.920 240 E CA -0.703 55.630 56.400 -0.112 0.000 0.788 240 E CB 1.467 31.019 29.700 -0.247 0.000 1.279 240 E HN 0.459 nan 8.360 nan 0.000 0.438 241 D N 1.182 121.568 120.400 -0.024 0.000 2.338 241 D HA 0.001 4.640 4.640 -0.001 0.000 0.255 241 D C 0.197 176.467 176.300 -0.051 0.000 1.237 241 D CA 0.241 54.225 54.000 -0.027 0.000 0.883 241 D CB 0.677 41.474 40.800 -0.005 0.000 1.087 241 D HN 0.467 nan 8.370 nan 0.000 0.485 242 S N 1.828 117.490 115.700 -0.064 0.000 2.723 242 S HA -0.049 4.421 4.470 -0.001 0.000 0.231 242 S C 1.597 176.163 174.600 -0.057 0.000 0.967 242 S CA 0.634 58.786 58.200 -0.080 0.000 0.958 242 S CB -0.067 63.079 63.200 -0.089 0.000 0.778 242 S HN 0.462 nan 8.310 nan 0.000 0.537 243 S N 1.470 117.147 115.700 -0.040 0.000 2.503 243 S HA 0.267 4.736 4.470 -0.001 0.000 0.217 243 S C 1.878 176.462 174.600 -0.027 0.000 0.999 243 S CA -0.044 58.139 58.200 -0.028 0.000 0.914 243 S CB -0.092 63.096 63.200 -0.020 0.000 0.782 243 S HN 0.556 nan 8.310 nan 0.000 0.520 244 K N 0.590 120.973 120.400 -0.029 0.000 2.308 244 K HA 0.192 4.511 4.320 -0.001 0.000 0.197 244 K C -0.073 176.507 176.600 -0.034 0.000 1.049 244 K CA 0.290 56.563 56.287 -0.024 0.000 0.991 244 K CB 0.469 32.962 32.500 -0.011 0.000 0.836 244 K HN 0.195 nan 8.250 nan 0.000 0.500 245 V N 3.670 123.551 119.914 -0.055 0.000 2.157 245 V HA -0.002 4.118 4.120 -0.001 0.000 0.241 245 V C 0.937 176.995 176.094 -0.059 0.000 1.349 245 V CA 0.499 62.756 62.300 -0.072 0.000 1.319 245 V CB -0.575 31.177 31.823 -0.118 0.000 1.421 245 V HN 0.259 nan 8.190 nan 0.000 0.501 246 E N 2.325 122.502 120.200 -0.038 0.000 2.171 246 E HA -0.220 4.130 4.350 -0.001 0.000 0.197 246 E C 1.820 178.410 176.600 -0.017 0.000 0.997 246 E CA 1.119 57.504 56.400 -0.025 0.000 0.810 246 E CB -0.064 29.625 29.700 -0.017 0.000 0.738 246 E HN 0.654 nan 8.360 nan 0.000 0.467 247 L N 0.164 121.377 121.223 -0.017 0.000 2.362 247 L HA -0.086 4.253 4.340 -0.001 0.000 0.219 247 L C 2.395 179.275 176.870 0.017 0.000 1.134 247 L CA 0.558 55.402 54.840 0.008 0.000 0.807 247 L CB -0.135 41.935 42.059 0.019 0.000 0.927 247 L HN 0.180 nan 8.230 nan 0.000 0.447 248 M N 0.051 119.632 119.600 -0.031 0.000 2.558 248 M HA 0.058 4.537 4.480 -0.001 0.000 0.255 248 M C 0.709 177.013 176.300 0.007 0.000 1.113 248 M CA 1.013 56.279 55.300 -0.056 0.000 1.097 248 M CB -0.537 31.939 32.600 -0.208 0.000 1.426 248 M HN 0.445 nan 8.290 nan 0.000 0.488 249 D N -1.089 119.314 120.400 0.005 0.000 10.640 249 D HA -0.100 4.540 4.640 -0.001 0.000 0.360 249 D C 0.210 176.511 176.300 0.001 0.000 3.073 249 D CA 0.040 54.048 54.000 0.013 0.000 2.519 249 D CB -1.493 39.328 40.800 0.036 0.000 1.179 249 D HN 0.636 nan 8.370 nan 0.000 0.978 250 G N -0.247 108.555 108.800 0.004 0.000 2.469 250 G HA2 0.584 4.543 3.960 -0.001 0.000 0.293 250 G HA3 0.584 4.543 3.960 -0.001 0.000 0.293 250 G C 0.635 175.537 174.900 0.003 0.000 0.982 250 G CA 0.850 45.950 45.100 -0.000 0.000 1.401 250 G HN 1.438 nan 8.290 nan 0.000 0.453 251 V N 2.500 122.410 119.914 -0.006 0.000 3.513 251 V HA 0.519 4.639 4.120 -0.001 0.000 0.297 251 V C 1.518 177.611 176.094 -0.002 0.000 1.058 251 V CA -0.274 62.025 62.300 -0.001 0.000 1.003 251 V CB 1.866 33.677 31.823 -0.019 0.000 1.236 251 V HN 0.775 nan 8.190 nan 0.000 0.436 252 K N -0.405 119.996 120.400 0.002 0.000 2.367 252 K HA 0.165 4.484 4.320 -0.001 0.000 0.198 252 K C 0.925 177.523 176.600 -0.004 0.000 1.132 252 K CA 0.000 56.288 56.287 0.002 0.000 0.941 252 K CB 0.084 32.589 32.500 0.009 0.000 1.052 252 K HN 0.780 nan 8.250 nan 0.000 0.507 253 E N 1.684 121.880 120.200 -0.007 0.000 4.337 253 E HA 0.024 4.373 4.350 -0.001 0.000 0.516 253 E C -0.151 176.435 176.600 -0.023 0.000 0.822 253 E CA -0.293 56.099 56.400 -0.012 0.000 3.237 253 E CB -0.629 29.065 29.700 -0.011 0.000 2.124 253 E HN 0.208 nan 8.360 nan 0.000 0.580 254 E N -0.233 119.939 120.200 -0.046 0.000 2.599 254 E HA 0.071 4.421 4.350 -0.001 0.000 0.277 254 E C -0.369 176.175 176.600 -0.094 0.000 1.168 254 E CA 0.429 56.788 56.400 -0.068 0.000 1.074 254 E CB 0.348 30.014 29.700 -0.057 0.000 1.062 254 E HN 0.194 nan 8.360 nan 0.000 0.472 255 V N 0.886 120.721 119.914 -0.132 0.000 2.969 255 V HA 0.151 4.270 4.120 -0.001 0.000 0.304 255 V C -1.107 174.864 176.094 -0.206 0.000 1.192 255 V CA -0.838 61.363 62.300 -0.165 0.000 0.962 255 V CB 2.291 33.980 31.823 -0.222 0.000 1.045 255 V HN 0.403 nan 8.190 nan 0.000 0.428 256 V N 7.169 126.976 119.914 -0.179 0.000 2.470 256 V HA 0.345 4.464 4.120 -0.001 0.000 0.276 256 V C 0.296 176.240 176.094 -0.251 0.000 1.040 256 V CA -0.169 62.002 62.300 -0.214 0.000 1.008 256 V CB 1.044 32.786 31.823 -0.134 0.000 0.990 256 V HN 0.550 nan 8.190 nan 0.000 0.477 257 I N 4.650 124.977 120.570 -0.406 0.000 2.353 257 I HA 0.263 4.432 4.170 -0.001 0.000 0.293 257 I C 0.291 176.277 176.117 -0.218 0.000 0.992 257 I CA -0.200 60.892 61.300 -0.345 0.000 1.268 257 I CB 1.533 39.216 38.000 -0.528 0.000 1.387 257 I HN 0.610 nan 8.210 nan 0.000 0.478 258 N N 4.252 122.908 118.700 -0.073 0.000 2.558 258 N HA 0.070 4.809 4.740 -0.001 0.000 0.233 258 N C 1.143 176.667 175.510 0.024 0.000 1.038 258 N CA -0.192 52.850 53.050 -0.013 0.000 0.934 258 N CB 0.808 39.335 38.487 0.066 0.000 1.175 258 N HN 0.702 nan 8.380 nan 0.000 0.512 259 T N 0.779 115.318 114.554 -0.025 0.000 2.652 259 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 259 T C 0.558 175.272 174.700 0.023 0.000 1.039 259 T CA 1.245 63.346 62.100 0.001 0.000 1.153 259 T CB -0.432 68.433 68.868 -0.004 0.000 0.863 259 T HN 0.561 nan 8.240 nan 0.000 0.428 260 E N 0.489 120.699 120.200 0.016 0.000 2.287 260 E HA -0.141 4.208 4.350 -0.001 0.000 0.229 260 E C 0.022 176.757 176.600 0.224 0.000 1.194 260 E CA 0.726 57.198 56.400 0.120 0.000 0.704 260 E CB -1.895 27.951 29.700 0.244 0.000 1.216 260 E HN 0.899 nan 8.360 nan 0.000 0.381 261 W N -0.516 120.829 121.300 0.076 0.000 2.825 261 W HA 0.381 5.041 4.660 -0.001 0.000 0.243 261 W C 1.445 178.095 176.519 0.218 0.000 1.293 261 W CA 0.524 57.906 57.345 0.061 0.000 1.403 261 W CB -1.094 28.336 29.460 -0.051 0.000 1.134 261 W HN 0.240 nan 8.180 nan 0.000 0.666 262 G N 1.377 110.619 108.800 0.737 0.000 2.462 262 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.220 262 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.220 262 G C 1.695 176.818 174.900 0.372 0.000 1.121 262 G CA 1.499 46.923 45.100 0.540 0.000 0.758 262 G HN 0.455 nan 8.290 nan 0.000 0.559 263 A N -0.246 122.764 122.820 0.317 0.000 2.239 263 A HA 0.373 4.692 4.320 -0.001 0.000 0.209 263 A C 0.782 178.515 177.584 0.249 0.000 1.171 263 A CA -0.455 51.720 52.037 0.231 0.000 0.768 263 A CB -0.387 18.725 19.000 0.186 0.000 0.790 263 A HN 0.251 nan 8.150 nan 0.000 0.478 264 F N 0.437 120.447 119.950 0.100 0.000 2.595 264 F HA 0.372 4.898 4.527 -0.001 0.000 0.359 264 F C 1.491 177.322 175.800 0.053 0.000 1.147 264 F CA 0.991 58.994 58.000 0.004 0.000 1.341 264 F CB 0.350 39.223 39.000 -0.211 0.000 1.104 264 F HN 0.366 nan 8.300 nan 0.000 0.603 265 G N 3.521 111.964 108.800 -0.596 0.000 2.241 265 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.244 265 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.244 265 G C 1.097 175.885 174.900 -0.187 0.000 0.998 265 G CA 0.351 45.185 45.100 -0.443 0.000 0.621 265 G HN 0.653 nan 8.290 nan 0.000 0.519 266 E N 0.265 120.418 120.200 -0.079 0.000 2.401 266 E HA -0.054 4.296 4.350 -0.001 0.000 0.199 266 E C 1.411 177.991 176.600 -0.033 0.000 1.023 266 E CA 0.783 57.169 56.400 -0.023 0.000 0.859 266 E CB -0.049 29.669 29.700 0.031 0.000 0.780 266 E HN 0.365 nan 8.360 nan 0.000 0.523 267 K N -0.529 119.834 120.400 -0.062 0.000 2.537 267 K HA 0.155 4.475 4.320 -0.001 0.000 0.206 267 K C 0.596 177.151 176.600 -0.074 0.000 1.041 267 K CA 0.369 56.628 56.287 -0.046 0.000 1.090 267 K CB 1.412 33.901 32.500 -0.018 0.000 0.833 267 K HN 0.187 nan 8.250 nan 0.000 0.493 268 G N 1.963 110.699 108.800 -0.108 0.000 2.143 268 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.249 268 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.249 268 G C 0.582 175.399 174.900 -0.137 0.000 0.981 268 G CA 0.493 45.526 45.100 -0.112 0.000 0.665 268 G HN 0.370 nan 8.290 nan 0.000 0.528 269 E N -0.330 119.733 120.200 -0.227 0.000 2.208 269 E HA 0.167 4.516 4.350 -0.001 0.000 0.193 269 E C 2.181 178.714 176.600 -0.112 0.000 0.988 269 E CA 0.888 57.138 56.400 -0.249 0.000 0.828 269 E CB -0.032 29.321 29.700 -0.579 0.000 0.763 269 E HN 0.611 nan 8.360 nan 0.000 0.478 270 L N 0.752 121.885 121.223 -0.150 0.000 2.872 270 L HA 0.157 4.496 4.340 -0.001 0.000 0.245 270 L C 0.552 177.474 176.870 0.087 0.000 1.211 270 L CA -0.228 54.713 54.840 0.169 0.000 1.013 270 L CB 0.376 42.469 42.059 0.056 0.000 1.326 270 L HN -0.060 nan 8.230 nan 0.000 0.525 271 D N -0.076 120.272 120.400 -0.086 0.000 2.351 271 D HA -0.122 4.517 4.640 -0.001 0.000 0.216 271 D C 1.809 177.935 176.300 -0.290 0.000 0.968 271 D CA 0.955 54.854 54.000 -0.168 0.000 0.899 271 D CB 0.177 40.879 40.800 -0.163 0.000 0.907 271 D HN 0.394 nan 8.370 nan 0.000 0.514 272 C N -0.780 118.191 119.300 -0.549 0.000 2.590 272 C HA 0.083 4.543 4.460 -0.001 0.000 0.272 272 C C 2.083 176.637 174.990 -0.727 0.000 1.338 272 C CA -0.570 57.964 59.018 -0.806 0.000 1.746 272 C CB -0.421 26.493 27.740 -1.378 0.000 2.020 272 C HN 0.478 nan 8.230 nan 0.000 0.531 273 W N 1.031 122.262 121.300 -0.115 0.000 3.107 273 W HA 0.268 4.928 4.660 -0.001 0.000 0.293 273 W C 0.834 177.257 176.519 -0.161 0.000 1.239 273 W CA -0.322 56.947 57.345 -0.126 0.000 1.653 273 W CB -0.376 29.029 29.460 -0.093 0.000 1.068 273 W HN 0.256 nan 8.180 nan 0.000 0.615 274 R N 1.406 121.906 120.500 -0.001 0.000 2.340 274 R HA 0.207 4.547 4.340 -0.001 0.000 0.300 274 R C 0.884 177.085 176.300 -0.165 0.000 1.069 274 R CA 0.292 56.343 56.100 -0.081 0.000 0.984 274 R CB 0.985 31.244 30.300 -0.069 0.000 1.003 274 R HN -0.177 nan 8.270 nan 0.000 0.459 275 T N -1.294 113.122 114.554 -0.230 0.000 2.884 275 T HA 0.057 4.407 4.350 -0.001 0.000 0.277 275 T C 1.247 175.789 174.700 -0.264 0.000 0.976 275 T CA -0.784 61.154 62.100 -0.269 0.000 0.956 275 T CB 1.197 69.857 68.868 -0.347 0.000 1.113 275 T HN 0.683 nan 8.240 nan 0.000 0.554 276 Q N -0.381 119.162 119.800 -0.429 0.000 2.224 276 Q HA -0.005 4.335 4.340 -0.001 0.000 0.203 276 Q C 1.446 177.196 176.000 -0.418 0.000 0.970 276 Q CA 1.279 56.794 55.803 -0.479 0.000 0.865 276 Q CB -0.686 27.674 28.738 -0.631 0.000 0.922 276 Q HN 0.661 nan 8.270 nan 0.000 0.445 277 F N 1.976 121.906 119.950 -0.034 0.000 2.259 277 F HA -0.049 4.477 4.527 -0.001 0.000 0.298 277 F C 1.810 177.580 175.800 -0.050 0.000 1.088 277 F CA 0.814 58.839 58.000 0.041 0.000 1.358 277 F CB -0.271 38.871 39.000 0.236 0.000 1.040 277 F HN 0.068 nan 8.300 nan 0.000 0.505 278 D N 0.438 120.885 120.400 0.077 0.000 2.149 278 D HA -0.102 4.537 4.640 -0.001 0.000 0.201 278 D C 2.023 178.277 176.300 -0.075 0.000 0.972 278 D CA 1.025 55.017 54.000 -0.013 0.000 0.835 278 D CB -0.139 40.629 40.800 -0.053 0.000 0.966 278 D HN 0.315 nan 8.370 nan 0.000 0.476 279 K N 0.553 120.895 120.400 -0.095 0.000 2.076 279 K HA -0.032 4.287 4.320 -0.001 0.000 0.204 279 K C 2.235 178.790 176.600 -0.076 0.000 1.051 279 K CA 1.085 57.317 56.287 -0.091 0.000 0.949 279 K CB 0.016 32.451 32.500 -0.108 0.000 0.726 279 K HN 0.042 nan 8.250 nan 0.000 0.443 280 S N 0.713 116.368 115.700 -0.076 0.000 2.489 280 S HA -0.031 4.439 4.470 -0.001 0.000 0.228 280 S C 1.927 176.450 174.600 -0.129 0.000 0.995 280 S CA 0.432 58.625 58.200 -0.013 0.000 0.934 280 S CB 0.024 63.292 63.200 0.115 0.000 0.771 280 S HN 0.135 nan 8.310 nan 0.000 0.522 281 M N 2.237 121.603 119.600 -0.390 0.000 2.160 281 M HA -0.012 4.467 4.480 -0.001 0.000 0.264 281 M C 1.816 178.044 176.300 -0.120 0.000 1.073 281 M CA 2.091 57.062 55.300 -0.548 0.000 1.142 281 M CB -0.938 31.415 32.600 -0.412 0.000 1.358 281 M HN 0.364 nan 8.290 nan 0.000 0.422 282 D N 0.382 120.729 120.400 -0.087 0.000 2.084 282 D HA -0.146 4.494 4.640 -0.001 0.000 0.194 282 D C 1.984 178.291 176.300 0.012 0.000 0.990 282 D CA 1.724 55.704 54.000 -0.033 0.000 0.826 282 D CB -0.338 40.429 40.800 -0.055 0.000 0.971 282 D HN 0.459 nan 8.370 nan 0.000 0.453 283 I N 0.084 120.656 120.570 0.005 0.000 2.185 283 I HA -0.280 3.890 4.170 -0.001 0.000 0.246 283 I C 1.609 177.760 176.117 0.056 0.000 1.088 283 I CA 1.764 63.081 61.300 0.028 0.000 1.347 283 I CB -0.265 37.750 38.000 0.025 0.000 1.041 283 I HN 0.115 nan 8.210 nan 0.000 0.415 284 D N 0.274 120.723 120.400 0.080 0.000 2.339 284 D HA -0.009 4.630 4.640 -0.001 0.000 0.217 284 D C 1.046 177.414 176.300 0.114 0.000 1.050 284 D CA 0.090 54.156 54.000 0.110 0.000 0.856 284 D CB 0.154 41.062 40.800 0.180 0.000 0.922 284 D HN 0.320 nan 8.370 nan 0.000 0.518 285 S N -0.979 114.791 115.700 0.116 0.000 2.641 285 S HA 0.084 4.554 4.470 -0.001 0.000 0.261 285 S C 1.328 175.996 174.600 0.113 0.000 1.257 285 S CA -0.770 57.525 58.200 0.158 0.000 0.983 285 S CB 0.922 64.253 63.200 0.219 0.000 0.990 285 S HN 0.105 nan 8.310 nan 0.000 0.572 286 L N 0.439 121.737 121.223 0.125 0.000 1.994 286 L HA 0.032 4.371 4.340 -0.001 0.000 0.208 286 L C 0.804 177.601 176.870 -0.121 0.000 1.071 286 L CA 1.693 56.525 54.840 -0.014 0.000 0.745 286 L CB -0.490 41.572 42.059 0.006 0.000 0.892 286 L HN 0.742 nan 8.230 nan 0.000 0.431 287 H N -0.225 118.926 119.070 0.135 0.000 2.632 287 H HA 0.340 4.895 4.556 -0.001 0.000 0.258 287 H C -2.223 173.164 175.328 0.099 0.000 1.278 287 H CA -2.228 53.893 56.048 0.123 0.000 1.352 287 H CB 0.179 30.034 29.762 0.155 0.000 1.418 287 H HN 0.142 nan 8.280 nan 0.000 0.513 288 P HA 0.005 nan 4.420 nan 0.000 0.264 288 P C 1.143 178.494 177.300 0.085 0.000 1.193 288 P CA 1.050 64.209 63.100 0.098 0.000 0.763 288 P CB 0.692 32.433 31.700 0.067 0.000 0.810 289 G N 0.477 109.309 108.800 0.054 0.000 2.176 289 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.253 289 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.253 289 G C 0.307 175.234 174.900 0.046 0.000 0.979 289 G CA 0.366 45.487 45.100 0.036 0.000 0.641 289 G HN 0.870 nan 8.290 nan 0.000 0.530 290 K N 0.254 120.698 120.400 0.074 0.000 2.182 290 K HA 0.774 5.094 4.320 -0.001 0.000 0.262 290 K C 0.931 177.568 176.600 0.061 0.000 0.957 290 K CA 0.239 56.575 56.287 0.081 0.000 0.842 290 K CB 0.496 33.063 32.500 0.112 0.000 1.099 290 K HN 1.019 nan 8.250 nan 0.000 0.438 291 Q N 1.020 120.864 119.800 0.072 0.000 2.481 291 Q HA -0.155 4.184 4.340 -0.001 0.000 0.283 291 Q C 0.913 176.920 176.000 0.012 0.000 1.292 291 Q CA 0.784 56.633 55.803 0.077 0.000 0.819 291 Q CB -2.501 26.285 28.738 0.079 0.000 1.202 291 Q HN 0.808 nan 8.270 nan 0.000 0.446 292 L N -1.302 119.937 121.223 0.026 0.000 2.079 292 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 292 L C 2.129 179.018 176.870 0.030 0.000 1.081 292 L CA 2.154 56.988 54.840 -0.009 0.000 0.752 292 L CB -0.570 41.478 42.059 -0.019 0.000 0.896 292 L HN 0.404 nan 8.230 nan 0.000 0.433 293 Y N 0.951 121.243 120.300 -0.014 0.000 2.263 293 Y HA -0.223 4.327 4.550 -0.001 0.000 0.292 293 Y C 2.626 178.515 175.900 -0.019 0.000 1.130 293 Y CA 1.685 59.784 58.100 -0.001 0.000 1.179 293 Y CB -0.130 38.374 38.460 0.072 0.000 0.998 293 Y HN 0.212 nan 8.280 nan 0.000 0.532 294 E N 0.514 120.701 120.200 -0.022 0.000 2.110 294 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 294 E C 1.812 178.308 176.600 -0.172 0.000 0.988 294 E CA 1.533 57.889 56.400 -0.073 0.000 0.804 294 E CB -0.125 29.635 29.700 0.100 0.000 0.745 294 E HN 0.473 nan 8.360 nan 0.000 0.458 295 K N -0.406 119.802 120.400 -0.321 0.000 2.442 295 K HA -0.068 4.251 4.320 -0.001 0.000 0.198 295 K C 1.812 178.317 176.600 -0.158 0.000 1.044 295 K CA 1.092 57.097 56.287 -0.470 0.000 0.948 295 K CB 0.034 32.193 32.500 -0.567 0.000 0.762 295 K HN 0.292 nan 8.250 nan 0.000 0.472 296 M N -0.764 118.743 119.600 -0.154 0.000 2.510 296 M HA -0.025 4.454 4.480 -0.001 0.000 0.256 296 M C 1.411 177.660 176.300 -0.085 0.000 1.132 296 M CA 0.557 55.805 55.300 -0.087 0.000 1.105 296 M CB 0.777 33.315 32.600 -0.104 0.000 1.375 296 M HN -0.094 nan 8.290 nan 0.000 0.477 297 V N -1.633 118.184 119.914 -0.161 0.000 2.911 297 V HA 0.082 4.201 4.120 -0.001 0.000 0.237 297 V C 1.139 177.256 176.094 0.038 0.000 1.156 297 V CA 0.429 62.674 62.300 -0.092 0.000 1.180 297 V CB 0.195 31.841 31.823 -0.294 0.000 0.932 297 V HN 0.432 nan 8.190 nan 0.000 0.483 298 S N 1.278 117.020 115.700 0.070 0.000 2.584 298 S HA 0.273 4.743 4.470 -0.001 0.000 0.270 298 S C 1.479 176.123 174.600 0.074 0.000 1.346 298 S CA 0.284 58.545 58.200 0.101 0.000 1.018 298 S CB 1.132 64.445 63.200 0.188 0.000 0.899 298 S HN 0.473 nan 8.310 nan 0.000 0.542 299 G N 0.840 109.626 108.800 -0.024 0.000 2.448 299 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 299 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 299 G C 1.198 176.062 174.900 -0.060 0.000 1.127 299 G CA 0.880 45.939 45.100 -0.069 0.000 0.766 299 G HN 0.812 nan 8.290 nan 0.000 0.552 300 M N -0.894 118.642 119.600 -0.105 0.000 2.394 300 M HA 0.118 4.597 4.480 -0.001 0.000 0.264 300 M C 1.519 177.585 176.300 -0.390 0.000 1.073 300 M CA 1.174 56.287 55.300 -0.312 0.000 1.111 300 M CB 0.144 32.426 32.600 -0.530 0.000 1.401 300 M HN 0.335 nan 8.290 nan 0.000 0.448 301 Y N -1.117 119.200 120.300 0.028 0.000 2.444 301 Y HA 0.225 4.774 4.550 -0.001 0.000 0.252 301 Y C 1.705 177.633 175.900 0.046 0.000 1.091 301 Y CA -0.145 57.979 58.100 0.041 0.000 1.276 301 Y CB -0.072 38.412 38.460 0.041 0.000 1.170 301 Y HN 0.046 nan 8.280 nan 0.000 0.517 302 L N -0.291 121.033 121.223 0.168 0.000 2.083 302 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 302 L C 2.478 179.411 176.870 0.105 0.000 1.083 302 L CA 1.588 56.505 54.840 0.128 0.000 0.752 302 L CB -0.816 41.300 42.059 0.094 0.000 0.899 302 L HN 0.408 nan 8.230 nan 0.000 0.433 303 G N -0.588 108.255 108.800 0.072 0.000 2.408 303 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.217 303 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.217 303 G C 1.452 176.409 174.900 0.095 0.000 1.150 303 G CA 0.448 45.579 45.100 0.053 0.000 0.776 303 G HN 0.261 nan 8.290 nan 0.000 0.542 304 E N 0.224 120.502 120.200 0.131 0.000 2.204 304 E HA 0.037 4.387 4.350 -0.001 0.000 0.194 304 E C 2.429 179.212 176.600 0.305 0.000 0.989 304 E CA 0.380 56.914 56.400 0.225 0.000 0.824 304 E CB -0.321 29.523 29.700 0.240 0.000 0.756 304 E HN 0.440 nan 8.360 nan 0.000 0.477 305 L N -0.750 120.600 121.223 0.211 0.000 2.056 305 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 305 L C 2.183 179.131 176.870 0.129 0.000 1.078 305 L CA 0.917 55.876 54.840 0.199 0.000 0.749 305 L CB -0.221 41.949 42.059 0.185 0.000 0.901 305 L HN 0.102 nan 8.230 nan 0.000 0.433 306 V N -0.612 119.342 119.914 0.066 0.000 2.515 306 V HA -0.250 3.869 4.120 -0.001 0.000 0.250 306 V C 2.533 178.656 176.094 0.048 0.000 1.058 306 V CA 1.506 63.805 62.300 -0.001 0.000 1.064 306 V CB -0.715 31.117 31.823 0.015 0.000 0.675 306 V HN 0.426 nan 8.190 nan 0.000 0.461 307 R N -0.599 119.968 120.500 0.111 0.000 2.066 307 R HA -0.167 4.172 4.340 -0.001 0.000 0.232 307 R C 2.401 178.744 176.300 0.071 0.000 1.131 307 R CA 1.798 57.952 56.100 0.091 0.000 0.955 307 R CB -0.261 30.089 30.300 0.084 0.000 0.851 307 R HN 0.568 nan 8.270 nan 0.000 0.432 308 H N 0.065 119.205 119.070 0.116 0.000 2.353 308 H HA -0.093 4.463 4.556 -0.001 0.000 0.300 308 H C 1.949 177.401 175.328 0.207 0.000 1.090 308 H CA 2.152 58.315 56.048 0.192 0.000 1.327 308 H CB -0.090 29.826 29.762 0.258 0.000 1.383 308 H HN 0.180 nan 8.280 nan 0.000 0.508 309 I N -0.129 120.493 120.570 0.088 0.000 2.142 309 I HA -0.265 3.905 4.170 -0.001 0.000 0.240 309 I C 2.058 178.195 176.117 0.033 0.000 1.078 309 I CA 1.193 62.365 61.300 -0.214 0.000 1.343 309 I CB -0.313 37.358 38.000 -0.549 0.000 1.046 309 I HN 0.203 nan 8.210 nan 0.000 0.405 310 I N 0.085 120.654 120.570 -0.002 0.000 2.052 310 I HA -0.337 3.832 4.170 -0.001 0.000 0.235 310 I C 2.593 178.721 176.117 0.019 0.000 1.046 310 I CA 1.653 62.940 61.300 -0.022 0.000 1.308 310 I CB -0.581 37.427 38.000 0.014 0.000 1.031 310 I HN 0.008 nan 8.210 nan 0.000 0.395 311 V N 0.375 120.328 119.914 0.064 0.000 2.363 311 V HA -0.359 3.760 4.120 -0.001 0.000 0.254 311 V C 2.268 178.435 176.094 0.121 0.000 1.074 311 V CA 2.448 64.792 62.300 0.073 0.000 1.069 311 V CB -0.932 30.913 31.823 0.036 0.000 0.659 311 V HN 0.464 nan 8.190 nan 0.000 0.455 312 Y N 0.168 120.527 120.300 0.098 0.000 2.163 312 Y HA -0.171 4.378 4.550 -0.001 0.000 0.288 312 Y C 2.199 178.148 175.900 0.082 0.000 1.136 312 Y CA 1.613 59.803 58.100 0.149 0.000 1.147 312 Y CB -0.411 38.260 38.460 0.351 0.000 0.987 312 Y HN 0.167 nan 8.280 nan 0.000 0.509 313 L N -0.937 120.205 121.223 -0.135 0.000 2.127 313 L HA -0.219 4.120 4.340 -0.001 0.000 0.211 313 L C 2.360 179.076 176.870 -0.256 0.000 1.089 313 L CA 1.010 55.689 54.840 -0.267 0.000 0.757 313 L CB -0.581 41.380 42.059 -0.163 0.000 0.899 313 L HN 0.156 nan 8.230 nan 0.000 0.434 314 V N 0.451 120.258 119.914 -0.179 0.000 2.548 314 V HA -0.223 3.896 4.120 -0.001 0.000 0.249 314 V C 2.336 178.373 176.094 -0.095 0.000 1.055 314 V CA 1.909 64.134 62.300 -0.126 0.000 1.065 314 V CB -0.372 31.432 31.823 -0.032 0.000 0.681 314 V HN 0.647 nan 8.190 nan 0.000 0.462 315 E N -0.837 119.298 120.200 -0.107 0.000 2.427 315 E HA -0.140 4.210 4.350 -0.001 0.000 0.196 315 E C 1.587 178.111 176.600 -0.128 0.000 1.028 315 E CA 0.424 56.776 56.400 -0.080 0.000 0.864 315 E CB -0.122 29.563 29.700 -0.025 0.000 0.813 315 E HN 0.442 nan 8.360 nan 0.000 0.514 316 Q N 0.755 120.414 119.800 -0.236 0.000 2.280 316 Q HA 0.109 4.448 4.340 -0.001 0.000 0.202 316 Q C -0.172 175.742 176.000 -0.142 0.000 0.903 316 Q CA 0.126 55.797 55.803 -0.221 0.000 0.948 316 Q CB 0.577 29.092 28.738 -0.371 0.000 1.058 316 Q HN 0.141 nan 8.270 nan 0.000 0.493 317 K N -0.623 119.708 120.400 -0.114 0.000 3.274 317 K HA -0.182 4.137 4.320 -0.001 0.000 0.300 317 K C 0.613 177.162 176.600 -0.086 0.000 1.230 317 K CA 0.603 56.845 56.287 -0.075 0.000 0.884 317 K CB -1.986 30.486 32.500 -0.046 0.000 1.242 317 K HN 0.310 nan 8.250 nan 0.000 0.467 318 I N -0.601 119.891 120.570 -0.130 0.000 3.728 318 I HA 0.042 4.211 4.170 -0.001 0.000 0.307 318 I C 0.693 176.715 176.117 -0.158 0.000 1.276 318 I CA 0.237 61.463 61.300 -0.123 0.000 1.285 318 I CB 0.124 38.045 38.000 -0.131 0.000 1.038 318 I HN 0.041 nan 8.210 nan 0.000 0.445 319 L N -0.063 121.026 121.223 -0.224 0.000 2.393 319 L HA 0.334 4.673 4.340 -0.001 0.000 0.260 319 L C -0.574 176.131 176.870 -0.276 0.000 1.002 319 L CA -0.948 53.643 54.840 -0.415 0.000 0.818 319 L CB 2.261 43.851 42.059 -0.782 0.000 1.369 319 L HN -0.017 nan 8.230 nan 0.000 0.412 320 F N 1.146 121.094 119.950 -0.003 0.000 3.021 320 F HA -0.279 4.247 4.527 -0.001 0.000 0.256 320 F C 1.220 177.015 175.800 -0.008 0.000 0.976 320 F CA 0.556 58.552 58.000 -0.006 0.000 0.861 320 F CB -2.095 36.898 39.000 -0.011 0.000 0.778 320 F HN 0.660 nan 8.300 nan 0.000 0.765 321 R N -1.059 119.510 120.500 0.115 0.000 3.722 321 R HA -0.116 4.223 4.340 -0.001 0.000 0.284 321 R C 1.434 177.764 176.300 0.049 0.000 1.165 321 R CA 1.735 57.872 56.100 0.063 0.000 0.779 321 R CB -1.776 28.562 30.300 0.064 0.000 1.179 321 R HN 1.584 nan 8.270 nan 0.000 0.491 322 G N -1.873 106.955 108.800 0.045 0.000 2.175 322 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 322 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 322 G C -0.384 174.555 174.900 0.064 0.000 0.982 322 G CA 0.094 45.212 45.100 0.030 0.000 0.641 322 G HN 0.391 nan 8.290 nan 0.000 0.527 323 D N 0.222 120.690 120.400 0.114 0.000 2.225 323 D HA 0.559 5.199 4.640 -0.001 0.000 0.248 323 D C 0.002 176.404 176.300 0.169 0.000 1.096 323 D CA -0.214 53.849 54.000 0.106 0.000 0.863 323 D CB 2.029 42.872 40.800 0.073 0.000 1.156 323 D HN 0.243 nan 8.370 nan 0.000 0.450 324 L N 4.048 125.337 121.223 0.110 0.000 2.313 324 L HA 0.483 4.822 4.340 -0.001 0.000 0.283 324 L C -2.525 174.373 176.870 0.045 0.000 1.013 324 L CA -1.543 53.371 54.840 0.123 0.000 0.816 324 L CB 1.431 43.542 42.059 0.087 0.000 1.236 324 L HN 0.118 nan 8.230 nan 0.000 0.419 325 P HA 0.366 nan 4.420 nan 0.000 0.278 325 P C 0.617 177.904 177.300 -0.021 0.000 1.238 325 P CA 0.087 63.157 63.100 -0.049 0.000 0.794 325 P CB 0.737 32.366 31.700 -0.117 0.000 0.955 326 E N 2.151 122.334 120.200 -0.028 0.000 2.086 326 E HA -0.333 4.016 4.350 -0.001 0.000 0.200 326 E C 2.001 178.594 176.600 -0.011 0.000 1.012 326 E CA 2.293 58.683 56.400 -0.017 0.000 0.812 326 E CB -1.056 28.631 29.700 -0.023 0.000 0.743 326 E HN 0.520 nan 8.360 nan 0.000 0.453 327 R N -0.024 120.464 120.500 -0.020 0.000 2.115 327 R HA -0.043 4.296 4.340 -0.001 0.000 0.239 327 R C 2.236 178.543 176.300 0.011 0.000 1.133 327 R CA 1.941 58.036 56.100 -0.008 0.000 0.935 327 R CB -0.879 29.410 30.300 -0.020 0.000 0.853 327 R HN 0.448 nan 8.270 nan 0.000 0.433 328 L N 0.798 122.032 121.223 0.019 0.000 2.786 328 L HA -0.067 4.273 4.340 -0.001 0.000 0.250 328 L C 1.630 178.514 176.870 0.023 0.000 1.151 328 L CA 0.558 55.421 54.840 0.038 0.000 0.910 328 L CB -0.105 41.998 42.059 0.072 0.000 1.082 328 L HN 0.085 nan 8.230 nan 0.000 0.433 329 K N -1.202 119.207 120.400 0.014 0.000 2.313 329 K HA 0.169 4.488 4.320 -0.001 0.000 0.197 329 K C 0.686 177.289 176.600 0.006 0.000 1.061 329 K CA 0.000 56.292 56.287 0.008 0.000 0.980 329 K CB 0.426 32.931 32.500 0.009 0.000 0.888 329 K HN 0.042 nan 8.250 nan 0.000 0.502 330 V N 2.623 122.542 119.914 0.009 0.000 2.521 330 V HA 0.359 4.478 4.120 -0.001 0.000 0.286 330 V C 0.899 177.002 176.094 0.015 0.000 1.034 330 V CA -0.261 62.044 62.300 0.010 0.000 1.045 330 V CB 0.295 32.122 31.823 0.008 0.000 0.974 330 V HN 0.546 nan 8.190 nan 0.000 0.480 331 R N 3.253 123.765 120.500 0.019 0.000 2.734 331 R HA 0.170 4.510 4.340 -0.001 0.000 0.266 331 R C 0.902 177.217 176.300 0.025 0.000 1.044 331 R CA 0.606 56.727 56.100 0.035 0.000 1.128 331 R CB -1.045 29.288 30.300 0.054 0.000 1.010 331 R HN 1.028 nan 8.270 nan 0.000 0.461 332 N N -0.417 118.302 118.700 0.032 0.000 2.741 332 N HA -0.259 4.480 4.740 -0.001 0.000 0.251 332 N C 0.808 176.314 175.510 -0.006 0.000 1.112 332 N CA 0.860 53.911 53.050 0.001 0.000 0.750 332 N CB -0.971 37.502 38.487 -0.022 0.000 1.119 332 N HN 0.871 nan 8.380 nan 0.000 0.561 333 S N -0.415 115.300 115.700 0.025 0.000 2.527 333 S HA 0.083 4.552 4.470 -0.001 0.000 0.222 333 S C 0.607 175.276 174.600 0.115 0.000 0.985 333 S CA -0.016 58.217 58.200 0.056 0.000 0.921 333 S CB 0.584 63.818 63.200 0.056 0.000 0.772 333 S HN 0.405 nan 8.310 nan 0.000 0.529 334 L N 2.516 123.779 121.223 0.066 0.000 2.387 334 L HA 0.502 4.841 4.340 -0.001 0.000 0.259 334 L C -0.930 175.831 176.870 -0.182 0.000 1.050 334 L CA -0.799 54.096 54.840 0.091 0.000 0.922 334 L CB 0.812 42.958 42.059 0.145 0.000 1.280 334 L HN 0.221 nan 8.230 nan 0.000 0.449 335 L N 2.585 123.412 121.223 -0.661 0.000 2.473 335 L HA 0.090 4.430 4.340 -0.001 0.000 0.268 335 L C 1.600 178.184 176.870 -0.478 0.000 1.215 335 L CA 0.052 54.502 54.840 -0.650 0.000 0.823 335 L CB 0.692 42.210 42.059 -0.901 0.000 1.099 335 L HN 0.507 nan 8.230 nan 0.000 0.483 336 T N -0.932 113.493 114.554 -0.215 0.000 2.995 336 T HA -0.137 4.212 4.350 -0.001 0.000 0.269 336 T C 2.100 176.822 174.700 0.036 0.000 1.091 336 T CA 0.822 62.905 62.100 -0.028 0.000 1.128 336 T CB -0.129 68.749 68.868 0.017 0.000 0.891 336 T HN 0.468 nan 8.240 nan 0.000 0.492 337 R N 0.161 120.603 120.500 -0.096 0.000 2.127 337 R HA -0.101 4.239 4.340 -0.001 0.000 0.238 337 R C 2.061 178.409 176.300 0.080 0.000 1.134 337 R CA 1.097 57.180 56.100 -0.029 0.000 0.975 337 R CB -1.227 29.023 30.300 -0.083 0.000 0.865 337 R HN 0.639 nan 8.270 nan 0.000 0.447 338 Y N 0.894 121.208 120.300 0.024 0.000 2.181 338 Y HA 0.052 4.602 4.550 -0.001 0.000 0.288 338 Y C 2.199 178.110 175.900 0.018 0.000 1.146 338 Y CA 0.568 58.686 58.100 0.031 0.000 1.164 338 Y CB -0.931 37.558 38.460 0.048 0.000 0.982 338 Y HN 0.135 nan 8.280 nan 0.000 0.515 339 L N -0.734 120.592 121.223 0.170 0.000 2.551 339 L HA -0.192 4.147 4.340 -0.001 0.000 0.230 339 L C 1.922 178.788 176.870 -0.007 0.000 1.163 339 L CA 1.204 56.116 54.840 0.121 0.000 0.826 339 L CB -1.071 41.095 42.059 0.179 0.000 0.943 339 L HN 0.255 nan 8.230 nan 0.000 0.452 340 T N -0.804 113.658 114.554 -0.154 0.000 2.684 340 T HA -0.113 4.237 4.350 -0.001 0.000 0.253 340 T C 1.459 176.098 174.700 -0.101 0.000 1.057 340 T CA 1.161 63.062 62.100 -0.332 0.000 1.162 340 T CB -0.072 68.571 68.868 -0.375 0.000 0.868 340 T HN 0.273 nan 8.240 nan 0.000 0.409 341 D N 1.133 121.518 120.400 -0.025 0.000 2.123 341 D HA -0.080 4.560 4.640 -0.001 0.000 0.196 341 D C 2.238 178.556 176.300 0.031 0.000 0.992 341 D CA 0.709 54.712 54.000 0.006 0.000 0.833 341 D CB -0.709 40.104 40.800 0.021 0.000 0.954 341 D HN 0.149 nan 8.370 nan 0.000 0.455 342 V N 1.463 121.412 119.914 0.059 0.000 2.453 342 V HA -0.212 3.907 4.120 -0.001 0.000 0.252 342 V C 2.277 178.400 176.094 0.048 0.000 1.068 342 V CA 1.505 63.847 62.300 0.070 0.000 1.070 342 V CB -0.382 31.496 31.823 0.091 0.000 0.664 342 V HN 0.174 nan 8.190 nan 0.000 0.461 343 E N 0.258 120.477 120.200 0.032 0.000 2.347 343 E HA -0.108 4.242 4.350 -0.001 0.000 0.196 343 E C 2.167 178.781 176.600 0.023 0.000 1.008 343 E CA 0.555 56.972 56.400 0.028 0.000 0.852 343 E CB -0.119 29.597 29.700 0.028 0.000 0.783 343 E HN 0.629 nan 8.360 nan 0.000 0.505 344 R N 0.892 121.403 120.500 0.020 0.000 2.319 344 R HA 0.055 4.394 4.340 -0.001 0.000 0.204 344 R C -0.055 176.258 176.300 0.022 0.000 0.954 344 R CA -0.007 56.105 56.100 0.020 0.000 1.066 344 R CB 0.206 30.516 30.300 0.017 0.000 0.991 344 R HN -0.077 nan 8.270 nan 0.000 0.486 345 D N 2.022 122.433 120.400 0.019 0.000 2.317 345 D HA 0.147 4.786 4.640 -0.001 0.000 0.252 345 D C -1.928 174.362 176.300 -0.016 0.000 1.174 345 D CA -1.645 52.354 54.000 -0.003 0.000 0.866 345 D CB 1.409 42.204 40.800 -0.008 0.000 1.127 345 D HN -0.064 nan 8.370 nan 0.000 0.467 346 P HA 0.158 nan 4.420 nan 0.000 0.293 346 P C 0.311 177.579 177.300 -0.053 0.000 1.298 346 P CA -0.397 62.684 63.100 -0.031 0.000 0.757 346 P CB 0.600 32.282 31.700 -0.030 0.000 1.262 347 A N -0.531 122.260 122.820 -0.047 0.000 1.824 347 A HA -0.126 4.193 4.320 -0.001 0.000 0.215 347 A C 1.764 179.289 177.584 -0.098 0.000 1.209 347 A CA 2.185 54.186 52.037 -0.060 0.000 0.614 347 A CB -2.269 16.703 19.000 -0.047 0.000 0.852 347 A HN 0.724 nan 8.150 nan 0.000 0.447 348 H N -1.510 117.499 119.070 -0.100 0.000 2.768 348 H HA 0.624 5.179 4.556 -0.001 0.000 0.219 348 H C -0.287 174.922 175.328 -0.199 0.000 1.898 348 H CA 0.409 56.382 56.048 -0.125 0.000 1.313 348 H CB -1.060 nan 29.762 nan 0.000 1.701 348 H HN 1.650 nan 8.280 nan 0.000 0.534 349 L N 0.305 121.362 121.223 -0.275 0.000 2.722 349 L HA 0.672 5.011 4.340 -0.001 0.000 0.244 349 L C 0.231 176.807 176.870 -0.491 0.000 1.023 349 L CA -0.059 54.453 54.840 -0.547 0.000 0.988 349 L CB -0.412 nan 42.059 nan 0.000 1.245 349 L HN 1.271 nan 8.230 nan 0.000 0.508 350 L N 0.120 121.058 121.223 -0.476 0.000 3.048 350 L HA 0.631 4.971 4.340 -0.001 0.000 0.234 350 L C 1.140 177.954 176.870 -0.094 0.000 1.318 350 L CA -0.213 54.508 54.840 -0.199 0.000 1.109 350 L CB -1.589 nan 42.059 nan 0.000 1.480 350 L HN 0.798 nan 8.230 nan 0.000 0.495 351 Y N -0.564 119.770 120.300 0.057 0.000 2.153 351 Y HA -0.133 4.416 4.550 -0.001 0.000 0.289 351 Y C 2.390 178.369 175.900 0.133 0.000 1.127 351 Y CA 2.055 60.203 58.100 0.079 0.000 1.131 351 Y CB -0.724 37.752 38.460 0.027 0.000 0.995 351 Y HN 0.606 nan 8.280 nan 0.000 0.505 352 N N -0.866 117.970 118.700 0.227 0.000 2.223 352 N HA -0.142 4.598 4.740 -0.001 0.000 0.185 352 N C 1.642 177.269 175.510 0.194 0.000 1.016 352 N CA 1.839 54.990 53.050 0.168 0.000 0.863 352 N CB -0.212 38.331 38.487 0.093 0.000 0.983 352 N HN 0.234 nan 8.380 nan 0.000 0.429 353 T N -0.622 114.031 114.554 0.164 0.000 2.701 353 T HA -0.176 4.174 4.350 -0.001 0.000 0.263 353 T C 1.588 176.388 174.700 0.167 0.000 1.040 353 T CA 1.357 63.545 62.100 0.147 0.000 1.147 353 T CB -0.543 68.400 68.868 0.125 0.000 0.865 353 T HN 0.347 nan 8.240 nan 0.000 0.426 354 H N 0.156 119.295 119.070 0.115 0.000 2.265 354 H HA -0.197 4.358 4.556 -0.001 0.000 0.293 354 H C 2.044 177.432 175.328 0.101 0.000 1.089 354 H CA 2.288 58.402 56.048 0.110 0.000 1.244 354 H CB -0.663 29.183 29.762 0.139 0.000 1.355 354 H HN 0.473 nan 8.280 nan 0.000 0.485 355 Y N 0.118 120.459 120.300 0.068 0.000 2.207 355 Y HA -0.311 4.238 4.550 -0.001 0.000 0.287 355 Y C 2.697 178.519 175.900 -0.130 0.000 1.156 355 Y CA 2.067 60.146 58.100 -0.034 0.000 1.182 355 Y CB -0.446 38.027 38.460 0.022 0.000 0.979 355 Y HN 0.382 nan 8.280 nan 0.000 0.521 356 M N -0.332 119.255 119.600 -0.022 0.000 2.067 356 M HA -0.210 4.269 4.480 -0.001 0.000 0.260 356 M C 1.988 178.111 176.300 -0.295 0.000 1.069 356 M CA 2.024 57.201 55.300 -0.205 0.000 1.117 356 M CB -0.340 32.227 32.600 -0.055 0.000 1.334 356 M HN 0.425 nan 8.290 nan 0.000 0.407 357 L N -0.209 120.901 121.223 -0.189 0.000 2.013 357 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 357 L C 2.748 179.429 176.870 -0.314 0.000 1.073 357 L CA 2.215 56.937 54.840 -0.197 0.000 0.753 357 L CB -1.669 40.315 42.059 -0.125 0.000 0.890 357 L HN 0.547 nan 8.230 nan 0.000 0.432 358 T N -4.420 109.902 114.554 -0.386 0.000 2.809 358 T HA -0.121 4.228 4.350 -0.001 0.000 0.260 358 T C 1.607 176.075 174.700 -0.385 0.000 1.039 358 T CA 1.014 62.889 62.100 -0.375 0.000 1.141 358 T CB -0.135 68.500 68.868 -0.389 0.000 0.869 358 T HN 0.216 nan 8.240 nan 0.000 0.437 359 D N 1.353 121.415 120.400 -0.564 0.000 2.144 359 D HA -0.016 4.623 4.640 -0.001 0.000 0.207 359 D C 1.432 177.418 176.300 -0.524 0.000 0.970 359 D CA 0.949 54.563 54.000 -0.644 0.000 0.853 359 D CB -0.109 39.951 40.800 -1.234 0.000 1.007 359 D HN 0.347 nan 8.370 nan 0.000 0.469 360 D N 0.110 120.149 120.400 -0.601 0.000 2.363 360 D HA 0.015 4.654 4.640 -0.001 0.000 0.226 360 D C -0.984 175.137 176.300 -0.299 0.000 1.020 360 D CA 0.159 53.865 54.000 -0.490 0.000 0.892 360 D CB -0.131 40.113 40.800 -0.928 0.000 0.900 360 D HN 0.343 nan 8.370 nan 0.000 0.531 361 P HA 0.067 nan 4.420 nan 0.000 0.206 361 P C -0.053 177.159 177.300 -0.147 0.000 1.136 361 P CA 0.167 63.165 63.100 -0.169 0.000 0.905 361 P CB 0.957 32.579 31.700 -0.130 0.000 0.754 362 V N 0.913 120.740 119.914 -0.144 0.000 2.448 362 V HA 0.477 4.596 4.120 -0.001 0.000 0.295 362 V C -0.444 175.598 176.094 -0.087 0.000 1.025 362 V CA -0.706 61.546 62.300 -0.080 0.000 0.859 362 V CB 2.079 33.885 31.823 -0.029 0.000 0.988 362 V HN -0.144 nan 8.190 nan 0.000 0.431 363 V N 4.796 124.688 119.914 -0.038 0.000 2.735 363 V HA 0.683 4.802 4.120 -0.001 0.000 0.310 363 V C -0.572 175.599 176.094 0.127 0.000 1.061 363 V CA -0.162 62.156 62.300 0.028 0.000 0.913 363 V CB 2.194 33.977 31.823 -0.067 0.000 1.005 363 V HN 1.010 nan 8.190 nan 0.000 0.428 364 E N 5.405 125.708 120.200 0.172 0.000 2.299 364 E HA 0.411 4.760 4.350 -0.001 0.000 0.265 364 E C -2.204 174.483 176.600 0.146 0.000 0.911 364 E CA -1.777 54.709 56.400 0.144 0.000 0.789 364 E CB 2.331 32.097 29.700 0.111 0.000 1.246 364 E HN 0.385 nan 8.360 nan 0.000 0.427 365 P HA -0.211 nan 4.420 nan 0.000 0.216 365 P C 1.212 178.548 177.300 0.060 0.000 1.154 365 P CA 1.557 64.694 63.100 0.062 0.000 0.865 365 P CB 0.004 31.713 31.700 0.015 0.000 0.789 366 I N -1.480 119.125 120.570 0.058 0.000 2.208 366 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 366 I C 1.778 177.947 176.117 0.086 0.000 1.097 366 I CA 1.676 63.013 61.300 0.062 0.000 1.363 366 I CB -1.149 36.885 38.000 0.055 0.000 1.051 366 I HN -0.096 nan 8.210 nan 0.000 0.413 367 D N 1.441 121.905 120.400 0.106 0.000 2.117 367 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 367 D C 1.921 178.308 176.300 0.145 0.000 0.987 367 D CA 1.564 55.633 54.000 0.116 0.000 0.829 367 D CB -0.561 40.418 40.800 0.297 0.000 0.961 367 D HN 0.557 nan 8.370 nan 0.000 0.460 368 N N 0.473 119.273 118.700 0.167 0.000 2.084 368 N HA -0.151 4.589 4.740 -0.001 0.000 0.190 368 N C 1.989 177.572 175.510 0.122 0.000 1.030 368 N CA 0.654 53.798 53.050 0.157 0.000 0.849 368 N CB 0.034 38.623 38.487 0.171 0.000 1.012 368 N HN 0.053 nan 8.380 nan 0.000 0.423 369 R N 1.356 121.913 120.500 0.095 0.000 2.080 369 R HA -0.082 4.258 4.340 -0.001 0.000 0.236 369 R C 2.137 178.581 176.300 0.241 0.000 1.137 369 R CA 1.249 57.405 56.100 0.094 0.000 0.943 369 R CB -0.326 29.960 30.300 -0.023 0.000 0.846 369 R HN 0.195 nan 8.270 nan 0.000 0.431 370 I N 0.288 121.001 120.570 0.239 0.000 2.208 370 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 370 I C 2.187 178.394 176.117 0.151 0.000 1.097 370 I CA 1.260 62.684 61.300 0.207 0.000 1.363 370 I CB -0.139 37.899 38.000 0.063 0.000 1.051 370 I HN 0.116 nan 8.210 nan 0.000 0.413 371 V N 0.532 120.511 119.914 0.108 0.000 2.427 371 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 371 V C 2.560 178.716 176.094 0.103 0.000 1.051 371 V CA 1.578 63.929 62.300 0.085 0.000 1.048 371 V CB -0.779 31.106 31.823 0.104 0.000 0.666 371 V HN 0.409 nan 8.190 nan 0.000 0.456 372 R N -1.168 119.415 120.500 0.138 0.000 2.148 372 R HA -0.167 4.173 4.340 -0.001 0.000 0.223 372 R C 2.270 178.657 176.300 0.146 0.000 1.088 372 R CA 1.451 57.625 56.100 0.123 0.000 0.985 372 R CB -0.266 30.102 30.300 0.114 0.000 0.880 372 R HN 0.610 nan 8.270 nan 0.000 0.451 373 Y N 0.588 120.931 120.300 0.073 0.000 2.220 373 Y HA -0.060 4.489 4.550 -0.001 0.000 0.291 373 Y C 2.114 177.980 175.900 -0.057 0.000 1.129 373 Y CA 1.292 59.426 58.100 0.056 0.000 1.161 373 Y CB -0.303 38.238 38.460 0.135 0.000 0.997 373 Y HN 0.114 nan 8.280 nan 0.000 0.522 374 A N -0.631 122.174 122.820 -0.025 0.000 1.908 374 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 374 A C 2.379 179.821 177.584 -0.236 0.000 1.181 374 A CA 1.851 53.761 52.037 -0.211 0.000 0.627 374 A CB -1.598 17.313 19.000 -0.148 0.000 0.818 374 A HN 0.623 nan 8.150 nan 0.000 0.445 375 C N -0.910 118.329 119.300 -0.102 0.000 2.413 375 C HA -0.125 4.334 4.460 -0.001 0.000 0.278 375 C C 2.720 177.655 174.990 -0.091 0.000 1.224 375 C CA 1.253 60.237 59.018 -0.056 0.000 1.732 375 C CB -1.217 26.535 27.740 0.020 0.000 2.050 375 C HN 0.796 nan 8.230 nan 0.000 0.463 376 E N 0.207 120.347 120.200 -0.099 0.000 2.086 376 E HA -0.278 4.071 4.350 -0.001 0.000 0.200 376 E C 2.131 178.612 176.600 -0.199 0.000 1.012 376 E CA 1.612 57.940 56.400 -0.119 0.000 0.812 376 E CB -0.163 29.476 29.700 -0.101 0.000 0.743 376 E HN 0.417 nan 8.360 nan 0.000 0.453 377 M N 0.373 119.762 119.600 -0.351 0.000 2.065 377 M HA -0.148 4.331 4.480 -0.001 0.000 0.259 377 M C 2.503 178.677 176.300 -0.210 0.000 1.069 377 M CA 1.030 56.112 55.300 -0.364 0.000 1.110 377 M CB -1.131 31.100 32.600 -0.614 0.000 1.328 377 M HN 0.110 nan 8.290 nan 0.000 0.405 378 V N -0.646 119.111 119.914 -0.261 0.000 2.295 378 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 378 V C 2.588 178.694 176.094 0.020 0.000 1.049 378 V CA 1.426 63.678 62.300 -0.080 0.000 1.024 378 V CB -0.770 30.997 31.823 -0.093 0.000 0.648 378 V HN 0.235 nan 8.190 nan 0.000 0.447 379 V N -0.788 119.125 119.914 -0.002 0.000 2.548 379 V HA -0.176 3.943 4.120 -0.001 0.000 0.249 379 V C 2.505 178.564 176.094 -0.059 0.000 1.055 379 V CA 1.637 63.968 62.300 0.052 0.000 1.065 379 V CB -0.473 31.416 31.823 0.111 0.000 0.681 379 V HN 0.490 nan 8.190 nan 0.000 0.462 380 K N -0.151 120.161 120.400 -0.147 0.000 2.025 380 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 380 K C 2.362 178.705 176.600 -0.429 0.000 1.049 380 K CA 1.429 57.505 56.287 -0.352 0.000 0.933 380 K CB -0.214 32.131 32.500 -0.257 0.000 0.714 380 K HN 0.292 nan 8.250 nan 0.000 0.438 381 R N 0.586 121.032 120.500 -0.089 0.000 2.115 381 R HA -0.085 4.255 4.340 -0.001 0.000 0.230 381 R C 2.105 178.412 176.300 0.012 0.000 1.111 381 R CA 1.138 57.297 56.100 0.098 0.000 0.976 381 R CB -0.099 30.358 30.300 0.261 0.000 0.870 381 R HN 0.142 nan 8.270 nan 0.000 0.445 382 A N 1.086 123.898 122.820 -0.013 0.000 1.851 382 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 382 A C 2.396 179.918 177.584 -0.104 0.000 1.195 382 A CA 1.837 53.890 52.037 0.026 0.000 0.622 382 A CB -1.043 18.064 19.000 0.177 0.000 0.831 382 A HN 0.516 nan 8.150 nan 0.000 0.444 383 A N -1.263 121.293 122.820 -0.441 0.000 1.865 383 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 383 A C 2.109 179.435 177.584 -0.430 0.000 1.191 383 A CA 1.850 53.299 52.037 -0.980 0.000 0.623 383 A CB -1.016 17.231 19.000 -1.256 0.000 0.826 383 A HN 0.573 nan 8.150 nan 0.000 0.444 384 Y N 0.039 120.073 120.300 -0.444 0.000 2.193 384 Y HA -0.177 4.373 4.550 -0.001 0.000 0.285 384 Y C 2.257 177.765 175.900 -0.653 0.000 1.166 384 Y CA 0.768 58.499 58.100 -0.616 0.000 1.181 384 Y CB -1.026 36.929 38.460 -0.841 0.000 0.976 384 Y HN 0.212 nan 8.280 nan 0.000 0.520 385 L N -1.018 120.062 121.223 -0.239 0.000 2.017 385 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 385 L C 2.651 179.477 176.870 -0.074 0.000 1.073 385 L CA 1.227 56.005 54.840 -0.104 0.000 0.745 385 L CB -0.824 41.219 42.059 -0.025 0.000 0.894 385 L HN 0.175 nan 8.230 nan 0.000 0.432 386 A N 0.134 122.914 122.820 -0.066 0.000 1.933 386 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 386 A C 2.373 179.961 177.584 0.006 0.000 1.175 386 A CA 1.643 53.699 52.037 0.031 0.000 0.628 386 A CB -1.180 17.946 19.000 0.211 0.000 0.814 386 A HN 0.460 nan 8.150 nan 0.000 0.444 387 G N -0.474 108.284 108.800 -0.070 0.000 2.422 387 G HA2 0.001 3.960 3.960 -0.001 0.000 0.218 387 G HA3 0.001 3.960 3.960 -0.001 0.000 0.218 387 G C 1.724 176.535 174.900 -0.147 0.000 1.146 387 G CA 1.419 46.464 45.100 -0.092 0.000 0.769 387 G HN 0.770 nan 8.290 nan 0.000 0.547 388 A N 0.961 123.662 122.820 -0.199 0.000 1.877 388 A HA 0.169 4.488 4.320 -0.001 0.000 0.216 388 A C 2.742 180.213 177.584 -0.187 0.000 1.186 388 A CA 2.070 53.994 52.037 -0.189 0.000 0.620 388 A CB -1.168 17.737 19.000 -0.159 0.000 0.822 388 A HN 0.539 nan 8.150 nan 0.000 0.443 389 G N 0.214 108.880 108.800 -0.224 0.000 2.469 389 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.219 389 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.219 389 G C 1.508 176.440 174.900 0.053 0.000 1.150 389 G CA 1.270 46.226 45.100 -0.239 0.000 0.763 389 G HN 0.504 nan 8.290 nan 0.000 0.561 390 I N 1.300 121.907 120.570 0.062 0.000 2.315 390 I HA -0.119 4.051 4.170 -0.001 0.000 0.248 390 I C 3.242 179.265 176.117 -0.157 0.000 1.117 390 I CA 0.839 62.135 61.300 -0.007 0.000 1.404 390 I CB -0.247 37.711 38.000 -0.069 0.000 1.071 390 I HN 0.238 nan 8.210 nan 0.000 0.419 391 A N -0.125 122.580 122.820 -0.191 0.000 2.019 391 A HA -0.271 4.048 4.320 -0.001 0.000 0.219 391 A C 2.510 179.986 177.584 -0.180 0.000 1.164 391 A CA 1.800 53.708 52.037 -0.214 0.000 0.644 391 A CB -1.109 17.777 19.000 -0.189 0.000 0.805 391 A HN 0.657 nan 8.150 nan 0.000 0.449 392 C N -0.815 118.386 119.300 -0.166 0.000 2.475 392 C HA 0.049 4.508 4.460 -0.001 0.000 0.279 392 C C 2.386 177.254 174.990 -0.204 0.000 1.322 392 C CA 0.823 59.734 59.018 -0.179 0.000 1.734 392 C CB -1.031 26.588 27.740 -0.202 0.000 2.005 392 C HN 0.536 nan 8.230 nan 0.000 0.495 393 I N 1.418 121.872 120.570 -0.195 0.000 2.202 393 I HA -0.113 4.057 4.170 -0.001 0.000 0.242 393 I C 2.507 178.459 176.117 -0.275 0.000 1.091 393 I CA 1.662 62.778 61.300 -0.306 0.000 1.368 393 I CB -1.333 36.531 38.000 -0.226 0.000 1.058 393 I HN 0.387 nan 8.210 nan 0.000 0.410 394 L N -0.023 121.077 121.223 -0.205 0.000 2.187 394 L HA -0.190 4.149 4.340 -0.001 0.000 0.213 394 L C 2.555 179.340 176.870 -0.142 0.000 1.100 394 L CA 1.138 55.879 54.840 -0.166 0.000 0.765 394 L CB -0.620 41.321 42.059 -0.197 0.000 0.904 394 L HN 0.244 nan 8.230 nan 0.000 0.437 395 R N -0.494 119.913 120.500 -0.156 0.000 2.236 395 R HA -0.083 4.256 4.340 -0.001 0.000 0.208 395 R C 2.212 178.434 176.300 -0.129 0.000 1.036 395 R CA 0.543 56.566 56.100 -0.127 0.000 1.001 395 R CB 0.017 30.242 30.300 -0.125 0.000 0.896 395 R HN 0.355 nan 8.270 nan 0.000 0.464 396 R N 0.573 120.962 120.500 -0.183 0.000 2.056 396 R HA 0.133 4.472 4.340 -0.001 0.000 0.215 396 R C 1.159 177.382 176.300 -0.129 0.000 1.205 396 R CA 0.136 56.123 56.100 -0.188 0.000 1.020 396 R CB -0.031 30.061 30.300 -0.346 0.000 0.911 396 R HN -0.094 nan 8.270 nan 0.000 0.451 405 R N 0.515 121.015 120.500 -0.000 0.000 2.698 405 R HA 0.468 4.807 4.340 -0.001 0.000 0.266 405 R C 1.602 177.910 176.300 0.013 0.000 1.026 405 R CA 0.725 56.831 56.100 0.010 0.000 1.102 405 R CB 0.571 30.883 30.300 0.020 0.000 0.978 405 R HN 0.569 nan 8.270 nan 0.000 0.436 406 S N 1.846 117.556 115.700 0.016 0.000 2.562 406 S HA -0.051 4.418 4.470 -0.001 0.000 0.221 406 S C 0.662 175.282 174.600 0.034 0.000 0.975 406 S CA 0.782 58.995 58.200 0.021 0.000 0.918 406 S CB 0.173 63.382 63.200 0.015 0.000 0.772 406 S HN 0.637 nan 8.310 nan 0.000 0.531 407 E N 0.774 120.996 120.200 0.037 0.000 2.502 407 E HA 0.475 4.824 4.350 -0.001 0.000 0.261 407 E C -1.671 174.962 176.600 0.055 0.000 0.974 407 E CA -0.297 56.130 56.400 0.046 0.000 0.795 407 E CB 1.495 31.212 29.700 0.029 0.000 1.385 407 E HN 0.082 nan 8.360 nan 0.000 0.400 408 V N 2.903 122.870 119.914 0.088 0.000 2.370 408 V HA 0.419 4.538 4.120 -0.001 0.000 0.283 408 V C 0.201 176.368 176.094 0.123 0.000 1.023 408 V CA -0.677 61.680 62.300 0.095 0.000 0.857 408 V CB 1.703 33.583 31.823 0.094 0.000 0.985 408 V HN 0.558 nan 8.190 nan 0.000 0.443 409 T N 4.722 119.322 114.554 0.077 0.000 2.767 409 T HA 0.514 4.863 4.350 -0.001 0.000 0.288 409 T C -0.190 174.552 174.700 0.070 0.000 0.963 409 T CA -0.216 61.922 62.100 0.064 0.000 1.019 409 T CB 1.357 70.240 68.868 0.026 0.000 0.923 409 T HN 0.399 nan 8.240 nan 0.000 0.468 410 V N 3.193 123.162 119.914 0.092 0.000 2.370 410 V HA 0.610 4.729 4.120 -0.001 0.000 0.283 410 V C 0.810 176.905 176.094 0.002 0.000 1.023 410 V CA -0.951 61.389 62.300 0.068 0.000 0.857 410 V CB 1.580 33.489 31.823 0.143 0.000 0.985 410 V HN 0.997 nan 8.190 nan 0.000 0.443 411 G N 4.234 113.014 108.800 -0.034 0.000 2.327 411 G HA2 0.548 4.507 3.960 -0.001 0.000 0.302 411 G HA3 0.548 4.507 3.960 -0.001 0.000 0.302 411 G C -0.472 174.349 174.900 -0.133 0.000 1.113 411 G CA -0.207 44.846 45.100 -0.078 0.000 0.921 411 G HN 0.587 nan 8.290 nan 0.000 0.425 412 V N 2.033 121.805 119.914 -0.238 0.000 2.975 412 V HA 0.766 4.885 4.120 -0.001 0.000 0.318 412 V C -0.385 175.515 176.094 -0.324 0.000 1.077 412 V CA -0.917 61.173 62.300 -0.351 0.000 1.000 412 V CB 2.091 33.459 31.823 -0.759 0.000 1.066 412 V HN 0.679 nan 8.190 nan 0.000 0.452 413 D N -0.814 119.440 120.400 -0.243 0.000 2.683 413 D HA 0.598 5.237 4.640 -0.001 0.000 0.246 413 D C -0.582 175.676 176.300 -0.070 0.000 1.238 413 D CA 0.918 54.837 54.000 -0.136 0.000 0.759 413 D CB 2.064 42.806 40.800 -0.096 0.000 1.349 413 D HN 1.222 nan 8.370 nan 0.000 0.426 414 G N 0.303 109.083 108.800 -0.034 0.000 2.764 414 G HA2 0.079 4.038 3.960 -0.001 0.000 0.678 414 G HA3 0.079 4.038 3.960 -0.001 0.000 0.678 414 G C 0.707 175.587 174.900 -0.033 0.000 1.341 414 G CA 0.229 45.314 45.100 -0.024 0.000 0.836 414 G HN 0.381 nan 8.290 nan 0.000 0.632 415 S N 0.890 116.603 115.700 0.022 0.000 2.400 415 S HA -0.199 4.270 4.470 -0.001 0.000 0.234 415 S C 2.554 177.157 174.600 0.005 0.000 1.049 415 S CA 1.725 60.022 58.200 0.163 0.000 1.039 415 S CB -0.254 63.146 63.200 0.334 0.000 0.856 415 S HN 0.566 nan 8.310 nan 0.000 0.465 416 L N -0.465 120.593 121.223 -0.276 0.000 2.017 416 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 416 L C 2.423 178.972 176.870 -0.536 0.000 1.073 416 L CA 1.938 56.341 54.840 -0.729 0.000 0.745 416 L CB -0.552 40.832 42.059 -1.125 0.000 0.894 416 L HN 0.360 nan 8.230 nan 0.000 0.432 417 Y N 0.862 120.923 120.300 -0.397 0.000 2.114 417 Y HA -0.273 4.276 4.550 -0.001 0.000 0.284 417 Y C 2.619 178.464 175.900 -0.092 0.000 1.143 417 Y CA 1.689 59.719 58.100 -0.116 0.000 1.135 417 Y CB -0.077 38.356 38.460 -0.044 0.000 0.980 417 Y HN -0.019 nan 8.280 nan 0.000 0.499 418 K N -0.665 119.649 120.400 -0.143 0.000 1.973 418 K HA -0.142 4.177 4.320 -0.001 0.000 0.212 418 K C 1.563 177.938 176.600 -0.375 0.000 1.047 418 K CA 1.974 58.028 56.287 -0.389 0.000 0.937 418 K CB -0.484 31.587 32.500 -0.715 0.000 0.721 418 K HN 0.264 nan 8.250 nan 0.000 0.440 419 F N 0.038 120.040 119.950 0.087 0.000 2.797 419 F HA 0.076 4.602 4.527 -0.001 0.000 0.302 419 F C 0.665 176.516 175.800 0.085 0.000 1.130 419 F CA 0.249 58.310 58.000 0.102 0.000 1.387 419 F CB -0.110 38.967 39.000 0.128 0.000 1.107 419 F HN 0.015 nan 8.300 nan 0.000 0.577 420 H N 1.107 120.216 119.070 0.064 0.000 2.541 420 H HA 0.236 4.791 4.556 -0.001 0.000 0.316 420 H C -2.281 173.087 175.328 0.067 0.000 1.043 420 H CA -2.131 53.962 56.048 0.076 0.000 1.232 420 H CB 1.087 30.892 29.762 0.072 0.000 1.406 420 H HN -0.232 nan 8.280 nan 0.000 0.469 421 P HA -0.036 nan 4.420 nan 0.000 0.265 421 P C 0.416 177.767 177.300 0.084 0.000 1.222 421 P CA 0.326 63.461 63.100 0.059 0.000 0.767 421 P CB 0.647 32.363 31.700 0.026 0.000 0.801 422 K N 0.630 121.068 120.400 0.063 0.000 3.604 422 K HA -0.240 4.079 4.320 -0.001 0.000 0.271 422 K C 1.092 177.726 176.600 0.056 0.000 1.180 422 K CA 1.207 57.521 56.287 0.044 0.000 1.017 422 K CB -2.804 29.708 32.500 0.020 0.000 1.292 422 K HN 0.491 nan 8.250 nan 0.000 0.501 423 F N 1.109 121.058 119.950 -0.002 0.000 2.025 423 F HA -0.288 4.239 4.527 -0.001 0.000 0.297 423 F C 2.751 178.557 175.800 0.010 0.000 1.132 423 F CA 2.679 60.678 58.000 -0.002 0.000 1.191 423 F CB -0.644 38.369 39.000 0.022 0.000 0.963 423 F HN 0.561 nan 8.300 nan 0.000 0.481 424 C N 0.507 119.936 119.300 0.216 0.000 2.435 424 C HA -0.087 4.373 4.460 -0.001 0.000 0.279 424 C C 2.520 177.558 174.990 0.080 0.000 1.321 424 C CA 1.142 60.266 59.018 0.177 0.000 1.752 424 C CB -1.270 26.503 27.740 0.053 0.000 1.959 424 C HN 0.523 nan 8.230 nan 0.000 0.500 425 E N 0.913 121.132 120.200 0.032 0.000 2.085 425 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 425 E C 2.510 179.128 176.600 0.031 0.000 0.994 425 E CA 1.507 57.924 56.400 0.027 0.000 0.801 425 E CB -0.298 29.412 29.700 0.016 0.000 0.743 425 E HN 0.719 nan 8.360 nan 0.000 0.453 426 R N -0.608 119.878 120.500 -0.023 0.000 2.075 426 R HA 0.170 4.510 4.340 -0.001 0.000 0.220 426 R C 2.447 178.787 176.300 0.067 0.000 1.118 426 R CA 0.901 57.008 56.100 0.012 0.000 0.986 426 R CB -0.339 29.834 30.300 -0.213 0.000 0.884 426 R HN 0.190 nan 8.270 nan 0.000 0.439 427 M N 0.974 120.511 119.600 -0.105 0.000 2.110 427 M HA -0.243 4.236 4.480 -0.001 0.000 0.257 427 M C 1.620 177.957 176.300 0.062 0.000 1.071 427 M CA 2.262 57.523 55.300 -0.065 0.000 1.096 427 M CB -0.386 32.166 32.600 -0.080 0.000 1.300 427 M HN 0.057 nan 8.290 nan 0.000 0.411 428 T N 0.749 115.383 114.554 0.133 0.000 2.699 428 T HA -0.193 4.157 4.350 -0.001 0.000 0.268 428 T C 1.213 176.011 174.700 0.163 0.000 1.036 428 T CA 1.866 64.103 62.100 0.229 0.000 1.147 428 T CB -0.741 68.255 68.868 0.214 0.000 0.862 428 T HN 0.509 nan 8.240 nan 0.000 0.446 429 D N 0.425 120.889 120.400 0.106 0.000 2.144 429 D HA -0.041 4.598 4.640 -0.001 0.000 0.199 429 D C 1.943 178.228 176.300 -0.024 0.000 0.984 429 D CA 0.779 54.815 54.000 0.060 0.000 0.834 429 D CB -0.356 40.489 40.800 0.076 0.000 0.955 429 D HN 0.216 nan 8.370 nan 0.000 0.465 430 M N 0.271 119.826 119.600 -0.074 0.000 2.132 430 M HA -0.075 4.405 4.480 -0.001 0.000 0.263 430 M C 1.817 178.032 176.300 -0.141 0.000 1.065 430 M CA 1.074 56.247 55.300 -0.212 0.000 1.122 430 M CB -0.351 32.049 32.600 -0.334 0.000 1.365 430 M HN -0.141 nan 8.290 nan 0.000 0.411 431 V N 0.336 120.189 119.914 -0.101 0.000 2.568 431 V HA -0.255 3.865 4.120 -0.001 0.000 0.253 431 V C 2.105 178.126 176.094 -0.121 0.000 1.072 431 V CA 1.910 64.103 62.300 -0.179 0.000 1.084 431 V CB -1.098 30.526 31.823 -0.332 0.000 0.676 431 V HN 0.457 nan 8.190 nan 0.000 0.469 432 D N 0.193 120.597 120.400 0.006 0.000 2.149 432 D HA -0.095 4.545 4.640 -0.001 0.000 0.201 432 D C 2.190 178.490 176.300 -0.001 0.000 0.972 432 D CA 0.982 55.019 54.000 0.060 0.000 0.835 432 D CB 0.097 40.959 40.800 0.104 0.000 0.966 432 D HN 0.420 nan 8.370 nan 0.000 0.476 433 K N -0.263 120.112 120.400 -0.041 0.000 2.365 433 K HA 0.115 4.434 4.320 -0.001 0.000 0.197 433 K C 1.619 178.186 176.600 -0.056 0.000 1.042 433 K CA 0.329 56.587 56.287 -0.047 0.000 0.987 433 K CB 0.523 32.983 32.500 -0.067 0.000 0.779 433 K HN 0.153 nan 8.250 nan 0.000 0.484 434 L N 0.779 121.955 121.223 -0.078 0.000 2.817 434 L HA 0.147 4.487 4.340 -0.001 0.000 0.248 434 L C 0.411 177.221 176.870 -0.101 0.000 1.133 434 L CA -0.381 54.407 54.840 -0.088 0.000 0.935 434 L CB 0.081 42.077 42.059 -0.105 0.000 1.266 434 L HN 0.041 nan 8.230 nan 0.000 0.535 435 K N 1.194 121.529 120.400 -0.108 0.000 2.168 435 K HA 0.341 4.661 4.320 -0.001 0.000 0.258 435 K C -2.460 174.099 176.600 -0.069 0.000 1.010 435 K CA -1.646 54.567 56.287 -0.123 0.000 0.929 435 K CB -0.198 32.206 32.500 -0.159 0.000 0.998 435 K HN -0.260 nan 8.250 nan 0.000 0.479 436 P HA 0.015 nan 4.420 nan 0.000 0.263 436 P C 0.261 177.553 177.300 -0.013 0.000 1.195 436 P CA 0.264 63.341 63.100 -0.038 0.000 0.762 436 P CB 0.895 32.572 31.700 -0.038 0.000 0.799 437 K N 2.966 123.361 120.400 -0.009 0.000 2.293 437 K HA -0.220 4.099 4.320 -0.001 0.000 0.204 437 K C 1.119 177.728 176.600 0.014 0.000 1.045 437 K CA 2.076 58.365 56.287 0.005 0.000 0.933 437 K CB -1.398 31.102 32.500 0.000 0.000 0.736 437 K HN 0.641 nan 8.250 nan 0.000 0.463 438 N N -0.333 118.373 118.700 0.010 0.000 2.235 438 N HA 0.038 4.777 4.740 -0.001 0.000 0.209 438 N C -0.461 175.064 175.510 0.024 0.000 1.122 438 N CA -0.194 52.865 53.050 0.015 0.000 0.845 438 N CB 0.801 39.292 38.487 0.007 0.000 1.004 438 N HN 0.222 nan 8.380 nan 0.000 0.499 439 T N 1.159 115.733 114.554 0.033 0.000 2.882 439 T HA 0.532 4.881 4.350 -0.001 0.000 0.287 439 T C 0.397 175.159 174.700 0.103 0.000 0.992 439 T CA -0.377 61.755 62.100 0.053 0.000 1.076 439 T CB 1.238 70.128 68.868 0.036 0.000 0.961 439 T HN 0.218 nan 8.240 nan 0.000 0.490 440 R N 2.157 122.723 120.500 0.110 0.000 2.494 440 R HA 0.786 5.125 4.340 -0.001 0.000 0.305 440 R C -0.974 175.437 176.300 0.186 0.000 0.959 440 R CA -0.948 55.224 56.100 0.119 0.000 0.864 440 R CB 0.504 30.834 30.300 0.050 0.000 1.159 440 R HN 0.797 nan 8.270 nan 0.000 0.446 441 F N -0.049 119.901 119.950 0.000 0.000 2.643 441 F HA 0.787 5.313 4.527 -0.001 0.000 0.314 441 F C 0.153 175.959 175.800 0.009 0.000 1.096 441 F CA -0.914 57.088 58.000 0.002 0.000 0.953 441 F CB 1.058 40.058 39.000 0.000 0.000 1.345 441 F HN 1.013 nan 8.300 nan 0.000 0.468 442 C N 1.032 120.165 119.300 -0.279 0.000 3.429 442 C HA 0.880 5.339 4.460 -0.001 0.000 0.333 442 C C -1.133 173.805 174.990 -0.086 0.000 5.036 442 C CA -0.766 58.008 59.018 -0.406 0.000 1.458 442 C CB 1.372 28.968 27.740 -0.241 0.000 5.762 442 C HN 1.366 nan 8.230 nan 0.000 0.464 443 R N 0.469 120.957 120.500 -0.021 0.000 3.958 443 R HA 0.401 4.740 4.340 -0.001 0.000 0.304 443 R C -1.603 174.650 176.300 -0.079 0.000 1.016 443 R CA -0.408 55.678 56.100 -0.023 0.000 1.222 443 R CB 0.493 30.782 30.300 -0.019 0.000 1.304 443 R HN 1.058 nan 8.270 nan 0.000 0.462 444 L N 3.069 124.256 121.223 -0.061 0.000 2.525 444 L HA 0.174 4.514 4.340 -0.001 0.000 0.278 444 L C 0.211 177.038 176.870 -0.072 0.000 1.218 444 L CA 0.833 55.602 54.840 -0.117 0.000 0.878 444 L CB 1.351 43.464 42.059 0.090 0.000 1.127 444 L HN 0.620 nan 8.230 nan 0.000 0.492 445 S N 3.390 119.030 115.700 -0.099 0.000 4.087 445 S HA 0.125 4.594 4.470 -0.001 0.000 0.213 445 S C 1.107 175.685 174.600 -0.038 0.000 1.415 445 S CA -0.235 57.927 58.200 -0.063 0.000 0.893 445 S CB -0.479 62.675 63.200 -0.076 0.000 1.529 445 S HN 0.958 nan 8.310 nan 0.000 0.457 446 E N 2.666 122.855 120.200 -0.018 0.000 2.113 446 E HA -0.251 4.098 4.350 -0.001 0.000 0.210 446 E C 1.608 178.205 176.600 -0.005 0.000 1.040 446 E CA 2.166 58.563 56.400 -0.005 0.000 0.847 446 E CB -0.142 29.561 29.700 0.003 0.000 0.755 446 E HN 0.909 nan 8.360 nan 0.000 0.459 447 D N 0.062 120.458 120.400 -0.006 0.000 2.325 447 D HA 0.309 4.948 4.640 -0.001 0.000 0.234 447 D C 0.774 177.068 176.300 -0.009 0.000 1.122 447 D CA 0.660 54.658 54.000 -0.003 0.000 0.850 447 D CB -0.682 40.118 40.800 0.001 0.000 0.921 447 D HN 0.420 nan 8.370 nan 0.000 0.513 448 G N -1.479 107.311 108.800 -0.017 0.000 2.749 448 G HA2 0.163 4.122 3.960 -0.001 0.000 0.242 448 G HA3 0.163 4.122 3.960 -0.001 0.000 0.242 448 G C 1.425 176.309 174.900 -0.027 0.000 1.364 448 G CA 0.323 45.409 45.100 -0.022 0.000 0.888 448 G HN 1.287 nan 8.290 nan 0.000 0.566 449 S N -0.399 115.284 115.700 -0.029 0.000 2.481 449 S HA 0.291 4.760 4.470 -0.001 0.000 0.231 449 S C 2.633 177.221 174.600 -0.021 0.000 0.996 449 S CA 1.910 60.092 58.200 -0.030 0.000 0.942 449 S CB -0.427 62.752 63.200 -0.033 0.000 0.768 449 S HN 2.165 nan 8.310 nan 0.000 0.520 450 G N 1.488 110.278 108.800 -0.017 0.000 2.587 450 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.217 450 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.217 450 G C 1.679 176.572 174.900 -0.012 0.000 1.240 450 G CA 1.846 46.939 45.100 -0.012 0.000 0.794 450 G HN 0.596 nan 8.290 nan 0.000 0.580 451 K N 0.772 121.165 120.400 -0.010 0.000 2.160 451 K HA -0.015 4.304 4.320 -0.001 0.000 0.206 451 K C 2.672 179.252 176.600 -0.032 0.000 1.047 451 K CA 1.855 58.135 56.287 -0.011 0.000 0.930 451 K CB -1.064 31.434 32.500 -0.004 0.000 0.720 451 K HN 0.450 nan 8.250 nan 0.000 0.450 452 G N -0.896 107.884 108.800 -0.034 0.000 2.408 452 G HA2 0.039 3.998 3.960 -0.001 0.000 0.215 452 G HA3 0.039 3.998 3.960 -0.001 0.000 0.215 452 G C 1.782 176.651 174.900 -0.053 0.000 1.156 452 G CA 0.667 45.741 45.100 -0.043 0.000 0.793 452 G HN 0.645 nan 8.290 nan 0.000 0.535 453 A N 1.096 123.892 122.820 -0.041 0.000 1.968 453 A HA 0.411 4.731 4.320 -0.001 0.000 0.217 453 A C 2.743 180.281 177.584 -0.076 0.000 1.169 453 A CA 1.874 53.890 52.037 -0.035 0.000 0.638 453 A CB -0.593 18.410 19.000 0.005 0.000 0.812 453 A HN 0.620 nan 8.150 nan 0.000 0.446 454 A N 0.164 122.926 122.820 -0.097 0.000 1.877 454 A HA 0.151 4.470 4.320 -0.001 0.000 0.216 454 A C 2.522 179.856 177.584 -0.417 0.000 1.186 454 A CA 2.096 54.007 52.037 -0.210 0.000 0.620 454 A CB -1.110 17.830 19.000 -0.100 0.000 0.822 454 A HN 1.039 nan 8.150 nan 0.000 0.443 455 A N 0.125 122.791 122.820 -0.258 0.000 1.883 455 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 455 A C 2.134 179.576 177.584 -0.236 0.000 1.186 455 A CA 1.658 53.548 52.037 -0.244 0.000 0.624 455 A CB -0.705 18.221 19.000 -0.123 0.000 0.822 455 A HN 0.521 nan 8.150 nan 0.000 0.444 456 I N -0.269 120.204 120.570 -0.161 0.000 2.163 456 I HA -0.330 3.840 4.170 -0.001 0.000 0.243 456 I C 2.995 179.033 176.117 -0.131 0.000 1.085 456 I CA 1.218 62.453 61.300 -0.108 0.000 1.347 456 I CB -0.561 37.405 38.000 -0.058 0.000 1.044 456 I HN 0.384 nan 8.210 nan 0.000 0.408 457 A N 0.992 123.700 122.820 -0.187 0.000 1.986 457 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 457 A C 2.481 179.943 177.584 -0.203 0.000 1.171 457 A CA 1.794 53.743 52.037 -0.146 0.000 0.640 457 A CB -0.830 18.102 19.000 -0.114 0.000 0.811 457 A HN 0.477 nan 8.150 nan 0.000 0.451 458 A N -0.918 121.569 122.820 -0.556 0.000 2.255 458 A HA -0.038 4.281 4.320 -0.001 0.000 0.218 458 A C 2.055 179.660 177.584 0.033 0.000 1.175 458 A CA 2.157 54.002 52.037 -0.320 0.000 0.682 458 A CB -0.407 18.383 19.000 -0.350 0.000 0.784 458 A HN 0.550 nan 8.150 nan 0.000 0.482 459 S N -3.357 112.348 115.700 0.008 0.000 2.930 459 S HA 0.392 4.861 4.470 -0.001 0.000 0.253 459 S C 1.142 175.776 174.600 0.058 0.000 1.083 459 S CA 0.304 58.530 58.200 0.043 0.000 0.836 459 S CB -0.945 62.265 63.200 0.017 0.000 0.814 459 S HN 1.828 nan 8.310 nan 0.000 0.467 460 C N 0.000 119.327 119.300 0.045 0.000 2.653 460 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 460 C CA 0.000 59.052 59.018 0.057 0.000 1.963 460 C CB 0.000 27.793 27.740 0.088 0.000 2.134 460 C HN 0.000 nan 8.230 nan 0.000 0.568