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 2rcl_1_A DATA FIRST_RESID 52 DATA SEQUENCE LPIRNIPGNY GLPIVGPIKD RWDYFYDQGA EEFFKSRIRK YNSTVYRVNM DATA SEQUENCE PPGAFIAENP QVVALLDGKS FPVLFDVDKV EKKDLFTGTY MPSTELTGGY DATA SEQUENCE RILSYLDPSE PKHEKLKNLL FFLLKSSRNR IFPEFQATYS ELFDSLEKEL DATA SEQUENCE SLKGKADFGG SSDGTAFNFL ARAFYGTNPA DTKLKADAPG LITKWVLFNL DATA SEQUENCE HPLLSIGLPR VIEEPLIHTF SLPPALVKSD YQRLYEFFLE SAGEILVEAD DATA SEQUENCE KLGISREEAT HNLLFATCFN TWGGMKILFP NMVKRIGRAG HQVHNRLAEE DATA SEQUENCE IRSVIKSNGG ELTMGAIEKM ELTKSVVYEC LRFEPPVTAQ YGRAKKDLVI DATA SEQUENCE ESHDAAFKVK AGEMLYGYQP LATRDPKIFD RADEFVPERF VGEEGEKLLR DATA SEQUENCE HVLWSNGPET ETPTVGNKQC AGKDFVVLVA RLFVIEIFRR YDSFDIEVGT DATA SEQUENCE SPLGSSVNFS SLRKA 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 52 L HA 0.000 nan 4.340 nan 0.000 0.249 52 L C 0.000 176.823 176.870 -0.079 0.000 1.165 52 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 52 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 53 P HA 0.257 nan 4.420 nan 0.000 0.271 53 P C -0.737 176.458 177.300 -0.175 0.000 1.216 53 P CA -0.338 62.699 63.100 -0.104 0.000 0.771 53 P CB 0.652 32.300 31.700 -0.086 0.000 0.864 54 I N 3.614 124.091 120.570 -0.154 0.000 2.533 54 I HA 0.144 4.306 4.170 -0.012 0.000 0.284 54 I C 1.282 177.267 176.117 -0.220 0.000 1.109 54 I CA 0.269 61.451 61.300 -0.197 0.000 1.412 54 I CB -0.416 37.518 38.000 -0.111 0.000 1.396 54 I HN 0.345 nan 8.210 nan 0.000 0.543 55 R N 4.313 124.590 120.500 -0.371 0.000 2.711 55 R HA 0.285 4.618 4.340 -0.012 0.000 0.284 55 R C 0.141 176.424 176.300 -0.028 0.000 0.968 55 R CA -0.897 55.060 56.100 -0.239 0.000 0.924 55 R CB 1.990 32.090 30.300 -0.334 0.000 1.162 55 R HN 0.600 nan 8.270 nan 0.000 0.465 56 N N 2.770 121.510 118.700 0.065 0.000 2.483 56 N HA 0.016 4.749 4.740 -0.012 0.000 0.264 56 N C -0.379 175.276 175.510 0.242 0.000 1.197 56 N CA -0.043 53.078 53.050 0.119 0.000 0.927 56 N CB 0.600 39.118 38.487 0.052 0.000 1.065 56 N HN 0.388 nan 8.380 nan 0.000 0.461 57 I N 5.822 126.530 120.570 0.230 0.000 2.664 57 I HA 0.029 4.191 4.170 -0.012 0.000 0.284 57 I C -1.509 174.568 176.117 -0.067 0.000 1.154 57 I CA -1.163 60.186 61.300 0.081 0.000 1.402 57 I CB 0.347 38.327 38.000 -0.034 0.000 1.395 57 I HN 0.425 nan 8.210 nan 0.000 0.545 58 P HA 0.385 nan 4.420 nan 0.000 0.275 58 P C 0.041 176.945 177.300 -0.661 0.000 1.266 58 P CA 0.066 62.959 63.100 -0.345 0.000 0.793 58 P CB 0.971 32.486 31.700 -0.310 0.000 1.074 59 G N 0.065 108.257 108.800 -1.014 0.000 2.629 59 G HA2 0.055 4.007 3.960 -0.012 0.000 0.686 59 G HA3 0.055 4.007 3.960 -0.012 0.000 0.686 59 G C -1.163 173.410 174.900 -0.546 0.000 1.232 59 G CA -0.335 44.147 45.100 -1.029 0.000 0.803 59 G HN 1.057 nan 8.290 nan 0.000 0.638 60 N N -1.750 116.711 118.700 -0.398 0.000 2.774 60 N HA 0.693 5.426 4.740 -0.012 0.000 0.264 60 N C 0.124 175.433 175.510 -0.335 0.000 1.415 60 N CA -1.169 51.633 53.050 -0.414 0.000 0.815 60 N CB 1.053 39.426 38.487 -0.191 0.000 1.514 60 N HN 0.485 nan 8.380 nan 0.000 0.523 61 Y N -0.419 119.875 120.300 -0.010 0.000 2.458 61 Y HA 0.389 4.932 4.550 -0.012 0.000 0.256 61 Y C 1.528 177.417 175.900 -0.018 0.000 1.159 61 Y CA 0.093 58.188 58.100 -0.008 0.000 1.261 61 Y CB 0.370 38.823 38.460 -0.013 0.000 1.119 61 Y HN 0.961 nan 8.280 nan 0.000 0.524 62 G N 1.262 110.113 108.800 0.086 0.000 2.645 62 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.246 62 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.246 62 G C -0.533 174.391 174.900 0.040 0.000 1.322 62 G CA -0.592 44.533 45.100 0.041 0.000 0.898 62 G HN 0.132 nan 8.290 nan 0.000 0.573 63 L N 1.751 122.979 121.223 0.008 0.000 2.436 63 L HA 0.366 4.699 4.340 -0.012 0.000 0.265 63 L C -1.569 175.292 176.870 -0.015 0.000 1.168 63 L CA -1.645 53.193 54.840 -0.002 0.000 0.815 63 L CB 0.898 42.948 42.059 -0.014 0.000 1.109 63 L HN 0.346 nan 8.230 nan 0.000 0.462 64 P HA 0.011 nan 4.420 nan 0.000 0.264 64 P C 0.609 177.869 177.300 -0.066 0.000 1.179 64 P CA 0.452 63.528 63.100 -0.040 0.000 0.763 64 P CB 0.383 32.064 31.700 -0.032 0.000 0.806 65 I N 0.221 120.734 120.570 -0.095 0.000 4.608 65 I HA -0.410 3.752 4.170 -0.012 0.000 0.051 65 I C 1.678 177.705 176.117 -0.149 0.000 0.619 65 I CA 1.647 62.867 61.300 -0.134 0.000 0.844 65 I CB -1.786 36.141 38.000 -0.122 0.000 0.772 65 I HN 0.140 nan 8.210 nan 0.000 0.161 66 V N 1.174 121.014 119.914 -0.123 0.000 2.548 66 V HA -0.118 3.995 4.120 -0.012 0.000 0.249 66 V C 2.441 178.447 176.094 -0.146 0.000 1.055 66 V CA 2.388 64.599 62.300 -0.148 0.000 1.065 66 V CB -0.955 30.805 31.823 -0.105 0.000 0.681 66 V HN 0.694 nan 8.190 nan 0.000 0.462 67 G N 0.904 109.650 108.800 -0.089 0.000 2.484 67 G HA2 -0.170 3.783 3.960 -0.012 0.000 0.215 67 G HA3 -0.170 3.783 3.960 -0.012 0.000 0.215 67 G C -0.186 174.673 174.900 -0.067 0.000 1.219 67 G CA 1.083 46.153 45.100 -0.049 0.000 0.791 67 G HN 0.490 nan 8.290 nan 0.000 0.550 68 P HA -0.093 nan 4.420 nan 0.000 0.217 68 P C 1.903 179.095 177.300 -0.179 0.000 1.151 68 P CA 0.895 63.930 63.100 -0.107 0.000 0.849 68 P CB -0.013 31.609 31.700 -0.130 0.000 0.787 69 I N -0.724 119.688 120.570 -0.265 0.000 2.233 69 I HA -0.175 3.987 4.170 -0.012 0.000 0.243 69 I C 2.294 178.050 176.117 -0.601 0.000 1.093 69 I CA 1.405 62.437 61.300 -0.447 0.000 1.380 69 I CB -1.173 36.494 38.000 -0.556 0.000 1.067 69 I HN 0.032 nan 8.210 nan 0.000 0.413 70 K N 1.097 121.225 120.400 -0.454 0.000 2.063 70 K HA -0.216 4.096 4.320 -0.012 0.000 0.208 70 K C 1.590 178.174 176.600 -0.026 0.000 1.048 70 K CA 1.629 57.764 56.287 -0.253 0.000 0.928 70 K CB -0.143 32.279 32.500 -0.131 0.000 0.713 70 K HN 0.253 nan 8.250 nan 0.000 0.442 71 D N 0.114 120.510 120.400 -0.006 0.000 2.144 71 D HA -0.154 4.478 4.640 -0.012 0.000 0.199 71 D C 2.033 178.337 176.300 0.006 0.000 0.984 71 D CA 0.847 54.932 54.000 0.141 0.000 0.834 71 D CB -0.077 40.824 40.800 0.168 0.000 0.955 71 D HN 0.241 nan 8.370 nan 0.000 0.465 72 R N -0.349 120.086 120.500 -0.108 0.000 2.075 72 R HA -0.130 4.203 4.340 -0.012 0.000 0.232 72 R C 2.112 178.507 176.300 0.158 0.000 1.126 72 R CA 1.041 57.060 56.100 -0.136 0.000 0.963 72 R CB -0.142 30.117 30.300 -0.068 0.000 0.858 72 R HN 0.158 nan 8.270 nan 0.000 0.435 73 W N 1.536 122.913 121.300 0.129 0.000 2.358 73 W HA -0.140 4.512 4.660 -0.014 0.000 0.303 73 W C 1.773 178.382 176.519 0.151 0.000 1.208 73 W CA 0.533 58.044 57.345 0.278 0.000 1.274 73 W CB -1.022 28.592 29.460 0.257 0.000 1.138 73 W HN 0.176 nan 8.180 nan 0.000 0.515 74 D N -1.229 119.361 120.400 0.317 0.000 2.092 74 D HA -0.225 4.407 4.640 -0.012 0.000 0.193 74 D C 1.927 178.245 176.300 0.031 0.000 0.994 74 D CA 1.535 55.676 54.000 0.236 0.000 0.828 74 D CB -0.927 40.096 40.800 0.371 0.000 0.963 74 D HN 0.201 nan 8.370 nan 0.000 0.450 75 Y N -0.246 119.762 120.300 -0.487 0.000 2.181 75 Y HA -0.198 4.345 4.550 -0.012 0.000 0.288 75 Y C 2.056 177.527 175.900 -0.715 0.000 1.146 75 Y CA 1.618 59.106 58.100 -1.020 0.000 1.164 75 Y CB -0.308 37.176 38.460 -1.626 0.000 0.982 75 Y HN -0.070 nan 8.280 nan 0.000 0.515 76 F N -2.865 116.885 119.950 -0.332 0.000 2.317 76 F HA -0.070 4.450 4.527 -0.012 0.000 0.290 76 F C 1.206 176.616 175.800 -0.649 0.000 1.075 76 F CA 0.528 58.145 58.000 -0.639 0.000 1.380 76 F CB -0.146 38.192 39.000 -1.104 0.000 1.093 76 F HN -0.016 nan 8.300 nan 0.000 0.524 77 Y N -1.266 119.159 120.300 0.207 0.000 2.576 77 Y HA 0.086 4.628 4.550 -0.013 0.000 0.282 77 Y C 1.733 177.667 175.900 0.057 0.000 1.139 77 Y CA -0.071 58.093 58.100 0.107 0.000 1.265 77 Y CB -0.505 37.985 38.460 0.049 0.000 1.376 77 Y HN -0.158 nan 8.280 nan 0.000 0.511 78 D N -0.504 120.023 120.400 0.210 0.000 2.327 78 D HA 0.005 4.638 4.640 -0.012 0.000 0.205 78 D C 1.295 177.647 176.300 0.087 0.000 0.989 78 D CA 0.850 54.937 54.000 0.145 0.000 0.873 78 D CB 0.438 41.342 40.800 0.172 0.000 0.955 78 D HN 0.489 nan 8.370 nan 0.000 0.515 79 Q N -0.434 119.402 119.800 0.061 0.000 2.577 79 Q HA 0.343 4.675 4.340 -0.012 0.000 0.242 79 Q C 0.726 176.705 176.000 -0.035 0.000 0.818 79 Q CA 0.367 56.185 55.803 0.025 0.000 0.962 79 Q CB 2.045 30.818 28.738 0.058 0.000 1.272 79 Q HN 0.129 nan 8.270 nan 0.000 0.593 80 G N 0.826 109.549 108.800 -0.127 0.000 2.730 80 G HA2 -0.152 3.801 3.960 -0.012 0.000 0.686 80 G HA3 -0.152 3.801 3.960 -0.012 0.000 0.686 80 G C 0.413 175.094 174.900 -0.365 0.000 1.343 80 G CA -0.213 44.739 45.100 -0.248 0.000 0.826 80 G HN 0.321 nan 8.290 nan 0.000 0.582 81 A N -0.231 122.259 122.820 -0.550 0.000 1.877 81 A HA 0.042 4.355 4.320 -0.012 0.000 0.216 81 A C 2.130 179.558 177.584 -0.259 0.000 1.186 81 A CA 2.408 54.035 52.037 -0.682 0.000 0.620 81 A CB -0.482 18.167 19.000 -0.584 0.000 0.822 81 A HN 1.033 nan 8.150 nan 0.000 0.443 82 E N -0.621 119.539 120.200 -0.065 0.000 2.031 82 E HA -0.264 4.078 4.350 -0.012 0.000 0.193 82 E C 2.032 178.678 176.600 0.077 0.000 0.994 82 E CA 1.549 58.002 56.400 0.090 0.000 0.800 82 E CB -0.118 29.679 29.700 0.162 0.000 0.752 82 E HN 0.564 nan 8.360 nan 0.000 0.447 83 E N 0.053 120.268 120.200 0.026 0.000 2.204 83 E HA -0.172 4.171 4.350 -0.012 0.000 0.194 83 E C 1.712 178.305 176.600 -0.012 0.000 0.989 83 E CA 0.806 57.216 56.400 0.016 0.000 0.824 83 E CB -0.506 29.198 29.700 0.006 0.000 0.756 83 E HN 0.345 nan 8.360 nan 0.000 0.477 84 F N -0.217 119.594 119.950 -0.232 0.000 2.095 84 F HA -0.193 4.327 4.527 -0.012 0.000 0.298 84 F C 1.529 177.166 175.800 -0.272 0.000 1.104 84 F CA 1.644 59.445 58.000 -0.332 0.000 1.232 84 F CB -0.320 38.345 39.000 -0.558 0.000 0.987 84 F HN 0.056 nan 8.300 nan 0.000 0.475 85 F N 0.660 120.634 119.950 0.040 0.000 2.234 85 F HA 0.012 4.531 4.527 -0.012 0.000 0.296 85 F C 2.301 178.140 175.800 0.064 0.000 1.089 85 F CA 1.218 59.257 58.000 0.066 0.000 1.343 85 F CB -0.819 38.221 39.000 0.067 0.000 1.040 85 F HN -0.144 nan 8.300 nan 0.000 0.498 86 K N 0.114 120.625 120.400 0.184 0.000 2.116 86 K HA -0.088 4.224 4.320 -0.012 0.000 0.203 86 K C 2.275 178.869 176.600 -0.011 0.000 1.052 86 K CA 1.393 57.746 56.287 0.110 0.000 0.952 86 K CB -0.343 32.215 32.500 0.095 0.000 0.729 86 K HN 0.265 nan 8.250 nan 0.000 0.446 87 S N 1.321 116.969 115.700 -0.087 0.000 2.383 87 S HA -0.170 4.293 4.470 -0.012 0.000 0.229 87 S C 1.984 176.401 174.600 -0.305 0.000 1.030 87 S CA 0.989 59.088 58.200 -0.168 0.000 1.002 87 S CB -0.238 62.856 63.200 -0.176 0.000 0.829 87 S HN 0.237 nan 8.310 nan 0.000 0.467 88 R N 0.604 120.860 120.500 -0.408 0.000 2.119 88 R HA 0.322 4.654 4.340 -0.012 0.000 0.222 88 R C 2.262 178.189 176.300 -0.621 0.000 1.088 88 R CA 1.090 56.724 56.100 -0.776 0.000 0.984 88 R CB -0.477 29.228 30.300 -0.992 0.000 0.884 88 R HN 0.447 nan 8.270 nan 0.000 0.447 89 I N 0.637 121.131 120.570 -0.127 0.000 2.208 89 I HA -0.315 3.848 4.170 -0.012 0.000 0.245 89 I C 2.259 178.366 176.117 -0.018 0.000 1.097 89 I CA 1.500 62.858 61.300 0.097 0.000 1.363 89 I CB -0.208 37.911 38.000 0.200 0.000 1.051 89 I HN 0.146 nan 8.210 nan 0.000 0.413 90 R N 0.610 121.059 120.500 -0.086 0.000 2.066 90 R HA -0.174 4.159 4.340 -0.012 0.000 0.232 90 R C 2.350 178.564 176.300 -0.144 0.000 1.131 90 R CA 1.259 57.308 56.100 -0.084 0.000 0.955 90 R CB -0.372 29.882 30.300 -0.077 0.000 0.851 90 R HN 0.298 nan 8.270 nan 0.000 0.432 91 K N 0.284 120.503 120.400 -0.303 0.000 2.009 91 K HA -0.182 4.130 4.320 -0.012 0.000 0.210 91 K C 1.688 178.127 176.600 -0.267 0.000 1.049 91 K CA 1.656 57.712 56.287 -0.385 0.000 0.929 91 K CB -0.087 32.002 32.500 -0.685 0.000 0.714 91 K HN 0.122 nan 8.250 nan 0.000 0.440 92 Y N 0.296 120.504 120.300 -0.152 0.000 2.561 92 Y HA 0.042 4.585 4.550 -0.013 0.000 0.291 92 Y C 0.683 176.575 175.900 -0.014 0.000 1.141 92 Y CA 0.336 58.374 58.100 -0.102 0.000 1.303 92 Y CB -0.582 37.780 38.460 -0.163 0.000 1.015 92 Y HN 0.272 nan 8.280 nan 0.000 0.547 93 N N 0.331 119.098 118.700 0.112 0.000 2.738 93 N HA -0.216 4.517 4.740 -0.012 0.000 0.249 93 N C -0.848 174.768 175.510 0.177 0.000 1.047 93 N CA 0.886 54.004 53.050 0.113 0.000 0.707 93 N CB -1.090 37.450 38.487 0.088 0.000 0.937 93 N HN 0.205 nan 8.380 nan 0.000 0.545 94 S N -1.815 114.021 115.700 0.226 0.000 2.535 94 S HA 0.523 4.986 4.470 -0.012 0.000 0.272 94 S C 0.758 175.538 174.600 0.299 0.000 1.149 94 S CA 0.080 58.441 58.200 0.268 0.000 0.888 94 S CB 0.901 64.264 63.200 0.272 0.000 1.110 94 S HN 0.397 nan 8.310 nan 0.000 0.463 95 T N 0.299 114.981 114.554 0.214 0.000 3.107 95 T HA 0.347 4.690 4.350 -0.012 0.000 0.249 95 T C 0.077 174.756 174.700 -0.035 0.000 1.096 95 T CA -0.028 62.165 62.100 0.155 0.000 1.012 95 T CB -0.148 68.811 68.868 0.152 0.000 0.977 95 T HN 0.327 nan 8.240 nan 0.000 0.527 96 V N 2.775 122.599 119.914 -0.149 0.000 2.443 96 V HA 0.682 4.794 4.120 -0.012 0.000 0.293 96 V C -1.068 174.805 176.094 -0.369 0.000 1.021 96 V CA -1.156 60.863 62.300 -0.469 0.000 0.848 96 V CB 0.776 32.040 31.823 -0.931 0.000 0.998 96 V HN 0.615 nan 8.190 nan 0.000 0.424 97 Y N 2.450 122.602 120.300 -0.246 0.000 2.689 97 Y HA 0.732 5.274 4.550 -0.013 0.000 0.333 97 Y C -0.674 175.128 175.900 -0.163 0.000 1.208 97 Y CA -1.776 56.177 58.100 -0.245 0.000 1.055 97 Y CB 1.194 39.553 38.460 -0.169 0.000 1.304 97 Y HN 0.416 nan 8.280 nan 0.000 0.455 98 R N 1.448 121.952 120.500 0.007 0.000 2.357 98 R HA 0.721 5.053 4.340 -0.012 0.000 0.296 98 R C -1.377 174.971 176.300 0.080 0.000 1.052 98 R CA -0.933 55.129 56.100 -0.063 0.000 0.988 98 R CB 1.754 31.762 30.300 -0.487 0.000 1.025 98 R HN 0.644 nan 8.270 nan 0.000 0.469 99 V N 2.909 123.000 119.914 0.295 0.000 3.077 99 V HA 0.203 4.316 4.120 -0.012 0.000 0.299 99 V C -1.306 175.041 176.094 0.422 0.000 1.276 99 V CA -0.940 61.574 62.300 0.356 0.000 0.993 99 V CB 2.710 34.805 31.823 0.453 0.000 1.076 99 V HN 0.846 nan 8.190 nan 0.000 0.434 100 N N 5.453 124.361 118.700 0.347 0.000 2.530 100 N HA 0.552 5.284 4.740 -0.012 0.000 0.273 100 N C -0.635 174.902 175.510 0.045 0.000 1.173 100 N CA -0.331 52.815 53.050 0.160 0.000 0.967 100 N CB 0.618 39.155 38.487 0.085 0.000 1.109 100 N HN 0.485 nan 8.380 nan 0.000 0.453 101 M N 1.904 121.450 119.600 -0.088 0.000 2.528 101 M HA 0.474 4.946 4.480 -0.012 0.000 0.321 101 M C -2.367 173.742 176.300 -0.317 0.000 1.153 101 M CA -2.636 52.499 55.300 -0.275 0.000 0.951 101 M CB 1.222 33.679 32.600 -0.239 0.000 1.705 101 M HN 0.276 nan 8.290 nan 0.000 0.451 102 P HA 0.179 nan 4.420 nan 0.000 0.270 102 P C -2.014 175.170 177.300 -0.193 0.000 1.223 102 P CA -0.623 62.258 63.100 -0.365 0.000 0.785 102 P CB -0.040 31.359 31.700 -0.501 0.000 0.923 103 P HA 0.016 nan 4.420 nan 0.000 0.228 103 P C 0.931 178.133 177.300 -0.164 0.000 1.166 103 P CA 1.056 64.048 63.100 -0.179 0.000 0.812 103 P CB -0.128 31.395 31.700 -0.295 0.000 0.857 104 G N 1.012 109.720 108.800 -0.153 0.000 2.651 104 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.315 104 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.315 104 G C 0.895 175.676 174.900 -0.198 0.000 1.258 104 G CA 1.456 46.459 45.100 -0.161 0.000 1.002 104 G HN 0.604 nan 8.290 nan 0.000 0.551 105 A N -2.444 120.211 122.820 -0.274 0.000 5.476 105 A HA -0.132 4.181 4.320 -0.012 0.000 0.327 105 A C 1.265 178.555 177.584 -0.490 0.000 1.778 105 A CA 3.428 55.186 52.037 -0.464 0.000 0.721 105 A CB -1.318 17.447 19.000 -0.392 0.000 1.388 105 A HN 1.837 nan 8.150 nan 0.000 0.397 106 F N -0.129 119.666 119.950 -0.258 0.000 2.727 106 F HA 0.358 4.881 4.527 -0.007 0.000 0.302 106 F C 1.838 177.571 175.800 -0.112 0.000 1.097 106 F CA 0.605 58.479 58.000 -0.210 0.000 1.330 106 F CB -0.005 38.786 39.000 -0.348 0.000 1.084 106 F HN 0.324 nan 8.300 nan 0.000 0.578 107 I N -0.851 119.722 120.570 0.004 0.000 2.556 107 I HA 0.139 4.301 4.170 -0.012 0.000 0.251 107 I C 1.253 177.383 176.117 0.021 0.000 1.105 107 I CA 0.179 61.471 61.300 -0.014 0.000 1.436 107 I CB -0.261 37.627 38.000 -0.186 0.000 1.139 107 I HN -0.070 nan 8.210 nan 0.000 0.438 108 A N 0.761 123.570 122.820 -0.019 0.000 2.312 108 A HA 0.233 4.545 4.320 -0.012 0.000 0.326 108 A C 0.992 178.572 177.584 -0.008 0.000 1.172 108 A CA -0.407 51.644 52.037 0.022 0.000 0.821 108 A CB 0.991 19.991 19.000 0.000 0.000 1.166 108 A HN 0.311 nan 8.150 nan 0.000 0.493 109 E N 1.205 121.408 120.200 0.004 0.000 2.158 109 E HA -0.103 4.239 4.350 -0.012 0.000 0.191 109 E C -0.223 176.351 176.600 -0.043 0.000 0.982 109 E CA 0.577 56.971 56.400 -0.010 0.000 0.823 109 E CB 0.121 29.821 29.700 0.000 0.000 0.766 109 E HN 0.606 nan 8.360 nan 0.000 0.468 110 N N -0.283 118.385 118.700 -0.053 0.000 2.558 110 N HA 0.131 4.864 4.740 -0.012 0.000 0.285 110 N C -2.371 173.080 175.510 -0.097 0.000 1.112 110 N CA -1.585 51.413 53.050 -0.088 0.000 0.857 110 N CB 1.983 40.420 38.487 -0.083 0.000 1.376 110 N HN -0.111 nan 8.380 nan 0.000 0.526 111 P HA 0.032 nan 4.420 nan 0.000 0.245 111 P C -0.406 176.814 177.300 -0.132 0.000 1.206 111 P CA 0.385 63.416 63.100 -0.115 0.000 0.781 111 P CB 0.595 32.219 31.700 -0.126 0.000 0.994 112 Q N 1.052 120.695 119.800 -0.263 0.000 2.286 112 Q HA 0.313 4.645 4.340 -0.012 0.000 0.267 112 Q C 0.276 176.201 176.000 -0.126 0.000 1.028 112 Q CA -0.101 55.424 55.803 -0.463 0.000 0.901 112 Q CB 1.166 29.299 28.738 -1.007 0.000 1.183 112 Q HN 0.066 nan 8.270 nan 0.000 0.392 113 V N -0.383 119.591 119.914 0.101 0.000 3.141 113 V HA 0.684 4.797 4.120 -0.012 0.000 0.312 113 V C -0.660 175.561 176.094 0.212 0.000 1.157 113 V CA -0.996 61.395 62.300 0.151 0.000 1.041 113 V CB 2.160 34.067 31.823 0.140 0.000 1.071 113 V HN 0.387 nan 8.190 nan 0.000 0.441 114 V N 2.252 122.235 119.914 0.115 0.000 2.347 114 V HA 0.774 4.887 4.120 -0.012 0.000 0.280 114 V C 0.712 176.788 176.094 -0.029 0.000 1.021 114 V CA 0.151 62.467 62.300 0.026 0.000 0.847 114 V CB 1.010 32.824 31.823 -0.016 0.000 0.990 114 V HN 1.362 nan 8.190 nan 0.000 0.444 115 A N 6.807 129.564 122.820 -0.105 0.000 2.331 115 A HA 0.786 5.098 4.320 -0.012 0.000 0.283 115 A C -0.532 176.872 177.584 -0.300 0.000 1.142 115 A CA -0.310 51.639 52.037 -0.146 0.000 0.812 115 A CB 0.260 19.101 19.000 -0.265 0.000 1.074 115 A HN 0.814 nan 8.150 nan 0.000 0.497 116 L N 3.303 124.372 121.223 -0.257 0.000 2.316 116 L HA 0.415 4.747 4.340 -0.012 0.000 0.280 116 L C -0.533 176.278 176.870 -0.099 0.000 1.006 116 L CA -0.059 54.656 54.840 -0.209 0.000 0.836 116 L CB 1.175 43.092 42.059 -0.237 0.000 1.221 116 L HN 0.685 nan 8.230 nan 0.000 0.418 117 L N 3.192 124.377 121.223 -0.065 0.000 3.291 117 L HA 0.323 4.656 4.340 -0.012 0.000 0.307 117 L C -0.932 175.976 176.870 0.063 0.000 1.303 117 L CA -0.265 54.574 54.840 -0.001 0.000 0.949 117 L CB 0.285 42.328 42.059 -0.027 0.000 1.375 117 L HN 0.662 nan 8.230 nan 0.000 0.596 118 D N -2.714 117.731 120.400 0.075 0.000 2.599 118 D HA 0.384 5.017 4.640 -0.012 0.000 0.252 118 D C 0.720 177.067 176.300 0.078 0.000 1.232 118 D CA -0.510 53.559 54.000 0.114 0.000 0.819 118 D CB 1.313 42.220 40.800 0.178 0.000 1.401 118 D HN -0.086 nan 8.370 nan 0.000 0.429 119 G N -0.674 108.186 108.800 0.101 0.000 2.985 119 G HA2 -0.073 3.880 3.960 -0.012 0.000 0.209 119 G HA3 -0.073 3.880 3.960 -0.012 0.000 0.209 119 G C 0.929 175.856 174.900 0.044 0.000 1.165 119 G CA 0.138 45.280 45.100 0.069 0.000 0.776 119 G HN 0.431 nan 8.290 nan 0.000 0.541 120 K N 0.662 120.998 120.400 -0.106 0.000 2.168 120 K HA 0.005 4.317 4.320 -0.012 0.000 0.201 120 K C 2.639 179.188 176.600 -0.085 0.000 1.049 120 K CA 1.156 57.344 56.287 -0.165 0.000 0.974 120 K CB 0.116 32.329 32.500 -0.478 0.000 0.792 120 K HN 0.314 nan 8.250 nan 0.000 0.463 121 S N -0.050 115.603 115.700 -0.079 0.000 2.421 121 S HA -0.070 4.393 4.470 -0.012 0.000 0.224 121 S C 1.866 176.423 174.600 -0.070 0.000 1.035 121 S CA 0.090 58.255 58.200 -0.057 0.000 0.953 121 S CB -0.667 62.504 63.200 -0.049 0.000 0.810 121 S HN 0.342 nan 8.310 nan 0.000 0.497 122 F N 4.095 123.924 119.950 -0.202 0.000 2.087 122 F HA -0.044 4.476 4.527 -0.012 0.000 0.299 122 F C -1.157 174.352 175.800 -0.484 0.000 1.100 122 F CA 1.624 59.448 58.000 -0.294 0.000 1.226 122 F CB -1.204 37.658 39.000 -0.229 0.000 0.983 122 F HN 0.221 nan 8.300 nan 0.000 0.479 123 P HA -0.166 nan 4.420 nan 0.000 0.222 123 P C 1.744 178.752 177.300 -0.487 0.000 1.142 123 P CA 1.341 64.137 63.100 -0.507 0.000 0.788 123 P CB -0.197 31.512 31.700 0.015 0.000 0.767 124 V N -0.621 119.098 119.914 -0.326 0.000 2.453 124 V HA -0.247 3.865 4.120 -0.012 0.000 0.252 124 V C 2.212 178.123 176.094 -0.304 0.000 1.068 124 V CA 1.603 63.761 62.300 -0.236 0.000 1.070 124 V CB -1.304 30.410 31.823 -0.183 0.000 0.664 124 V HN 0.166 nan 8.190 nan 0.000 0.461 125 L N -1.208 119.688 121.223 -0.544 0.000 2.450 125 L HA -0.095 4.238 4.340 -0.012 0.000 0.224 125 L C 2.091 178.825 176.870 -0.226 0.000 1.149 125 L CA 1.026 55.575 54.840 -0.484 0.000 0.816 125 L CB -0.508 41.084 42.059 -0.778 0.000 0.932 125 L HN 0.298 nan 8.230 nan 0.000 0.449 126 F N -1.510 118.400 119.950 -0.065 0.000 2.619 126 F HA 0.095 4.615 4.527 -0.013 0.000 0.293 126 F C 1.191 176.979 175.800 -0.019 0.000 1.119 126 F CA -0.699 57.288 58.000 -0.022 0.000 1.445 126 F CB -0.416 38.588 39.000 0.007 0.000 1.119 126 F HN -0.074 nan 8.300 nan 0.000 0.573 127 D N 1.004 121.465 120.400 0.101 0.000 2.374 127 D HA 0.084 4.717 4.640 -0.012 0.000 0.240 127 D C 1.214 177.532 176.300 0.029 0.000 1.229 127 D CA 0.281 54.318 54.000 0.060 0.000 0.895 127 D CB 1.342 42.155 40.800 0.023 0.000 1.046 127 D HN -0.057 nan 8.370 nan 0.000 0.498 128 V N 3.696 123.631 119.914 0.035 0.000 2.809 128 V HA -0.148 3.965 4.120 -0.012 0.000 0.256 128 V C 1.366 177.461 176.094 0.002 0.000 1.080 128 V CA 1.133 63.441 62.300 0.012 0.000 1.102 128 V CB -0.105 31.721 31.823 0.006 0.000 0.705 128 V HN 0.491 nan 8.190 nan 0.000 0.475 129 D N -0.227 120.178 120.400 0.007 0.000 2.350 129 D HA -0.078 4.554 4.640 -0.012 0.000 0.216 129 D C 2.023 178.321 176.300 -0.002 0.000 0.968 129 D CA 0.949 54.950 54.000 0.003 0.000 0.894 129 D CB 0.138 40.942 40.800 0.006 0.000 0.909 129 D HN 0.463 nan 8.370 nan 0.000 0.520 130 K N -0.480 119.917 120.400 -0.005 0.000 2.403 130 K HA 0.125 4.438 4.320 -0.012 0.000 0.199 130 K C 0.497 177.086 176.600 -0.018 0.000 1.199 130 K CA 0.153 56.432 56.287 -0.013 0.000 0.924 130 K CB 1.620 34.108 32.500 -0.020 0.000 1.137 130 K HN -0.014 nan 8.250 nan 0.000 0.510 131 V N -0.230 119.673 119.914 -0.019 0.000 2.628 131 V HA 0.428 4.540 4.120 -0.012 0.000 0.306 131 V C -0.646 175.443 176.094 -0.008 0.000 1.045 131 V CA -1.038 61.252 62.300 -0.017 0.000 0.905 131 V CB 2.003 33.806 31.823 -0.033 0.000 0.997 131 V HN 0.083 nan 8.190 nan 0.000 0.436 132 E N 2.371 122.569 120.200 -0.003 0.000 2.301 132 E HA 0.365 4.708 4.350 -0.012 0.000 0.275 132 E C -0.513 176.093 176.600 0.011 0.000 1.030 132 E CA -0.679 55.720 56.400 -0.002 0.000 0.852 132 E CB 0.933 30.633 29.700 -0.000 0.000 1.060 132 E HN 0.649 nan 8.360 nan 0.000 0.401 133 K N 3.915 124.317 120.400 0.004 0.000 3.167 133 K HA 0.170 4.483 4.320 -0.012 0.000 0.208 133 K C -0.762 175.855 176.600 0.028 0.000 1.159 133 K CA -0.207 56.095 56.287 0.026 0.000 1.018 133 K CB 0.526 33.039 32.500 0.022 0.000 0.927 133 K HN 0.299 nan 8.250 nan 0.000 0.476 134 K N 1.593 122.011 120.400 0.030 0.000 2.265 134 K HA 0.109 4.422 4.320 -0.012 0.000 0.267 134 K C -0.728 175.909 176.600 0.061 0.000 0.994 134 K CA -0.117 56.192 56.287 0.037 0.000 0.860 134 K CB 0.678 33.186 32.500 0.012 0.000 1.099 134 K HN 0.128 nan 8.250 nan 0.000 0.448 135 D N 2.990 123.461 120.400 0.120 0.000 2.945 135 D HA -0.154 4.479 4.640 -0.012 0.000 0.225 135 D C 0.035 176.414 176.300 0.132 0.000 1.158 135 D CA 1.302 55.387 54.000 0.142 0.000 0.805 135 D CB -0.916 39.889 40.800 0.009 0.000 1.098 135 D HN 0.494 nan 8.370 nan 0.000 0.426 136 L N -4.308 117.005 121.223 0.150 0.000 3.333 136 L HA 0.393 4.726 4.340 -0.012 0.000 0.299 136 L C 1.321 178.232 176.870 0.069 0.000 1.256 136 L CA -0.570 54.288 54.840 0.031 0.000 1.037 136 L CB -0.759 41.306 42.059 0.010 0.000 1.423 136 L HN -0.109 nan 8.230 nan 0.000 0.605 137 F N 2.410 122.330 119.950 -0.050 0.000 2.115 137 F HA -0.215 4.304 4.527 -0.013 0.000 0.300 137 F C 2.064 177.842 175.800 -0.037 0.000 1.092 137 F CA 2.413 60.334 58.000 -0.131 0.000 1.245 137 F CB -0.092 38.556 39.000 -0.587 0.000 0.995 137 F HN 0.378 nan 8.300 nan 0.000 0.481 138 T N -2.157 112.336 114.554 -0.101 0.000 3.145 138 T HA 0.586 4.929 4.350 -0.012 0.000 0.255 138 T C 0.935 175.427 174.700 -0.346 0.000 1.039 138 T CA 0.297 62.263 62.100 -0.224 0.000 0.928 138 T CB -0.289 68.432 68.868 -0.245 0.000 1.029 138 T HN 0.775 nan 8.240 nan 0.000 0.554 139 G N 2.081 110.529 108.800 -0.586 0.000 2.516 139 G HA2 -0.265 3.688 3.960 -0.012 0.000 0.220 139 G HA3 -0.265 3.688 3.960 -0.012 0.000 0.220 139 G C 0.873 175.342 174.900 -0.719 0.000 1.165 139 G CA 0.481 44.765 45.100 -1.359 0.000 1.013 139 G HN 0.875 nan 8.290 nan 0.000 0.590 140 T N -0.995 113.289 114.554 -0.451 0.000 3.113 140 T HA 0.374 4.717 4.350 -0.012 0.000 0.263 140 T C 0.773 175.472 174.700 -0.001 0.000 1.143 140 T CA 1.938 63.953 62.100 -0.143 0.000 1.090 140 T CB -0.371 68.468 68.868 -0.049 0.000 0.922 140 T HN 1.713 nan 8.240 nan 0.000 0.521 141 Y N -0.586 119.633 120.300 -0.135 0.000 2.605 141 Y HA 0.766 5.309 4.550 -0.012 0.000 0.343 141 Y C -0.847 175.032 175.900 -0.036 0.000 1.036 141 Y CA -2.253 55.804 58.100 -0.071 0.000 1.065 141 Y CB 1.752 40.178 38.460 -0.057 0.000 1.288 141 Y HN -0.019 nan 8.280 nan 0.000 0.481 142 M N 3.935 123.368 119.600 -0.278 0.000 2.259 142 M HA 0.523 4.996 4.480 -0.012 0.000 0.304 142 M C -2.916 173.285 176.300 -0.165 0.000 1.019 142 M CA -2.042 53.045 55.300 -0.354 0.000 0.922 142 M CB 2.072 34.516 32.600 -0.260 0.000 1.600 142 M HN 0.581 nan 8.290 nan 0.000 0.433 143 P HA 0.027 nan 4.420 nan 0.000 0.266 143 P C -0.791 176.491 177.300 -0.029 0.000 1.195 143 P CA 0.048 63.194 63.100 0.076 0.000 0.768 143 P CB 0.626 32.411 31.700 0.142 0.000 0.838 144 S N 1.342 117.072 115.700 0.051 0.000 2.558 144 S HA -0.018 4.445 4.470 -0.012 0.000 0.293 144 S C 1.504 176.078 174.600 -0.042 0.000 1.292 144 S CA 0.434 58.636 58.200 0.004 0.000 1.063 144 S CB -0.267 62.966 63.200 0.055 0.000 0.831 144 S HN 0.629 nan 8.310 nan 0.000 0.499 145 T N 1.862 116.357 114.554 -0.099 0.000 3.051 145 T HA -0.027 4.316 4.350 -0.012 0.000 0.269 145 T C 1.238 175.875 174.700 -0.104 0.000 1.127 145 T CA 1.173 63.202 62.100 -0.119 0.000 1.107 145 T CB -0.403 68.373 68.868 -0.153 0.000 0.898 145 T HN 0.801 nan 8.240 nan 0.000 0.517 146 E N 0.875 121.033 120.200 -0.070 0.000 2.209 146 E HA -0.026 4.316 4.350 -0.012 0.000 0.196 146 E C 1.807 178.353 176.600 -0.090 0.000 0.993 146 E CA 0.856 57.212 56.400 -0.074 0.000 0.819 146 E CB -0.322 29.364 29.700 -0.023 0.000 0.745 146 E HN 0.545 nan 8.360 nan 0.000 0.477 147 L N 0.207 121.427 121.223 -0.006 0.000 2.395 147 L HA -0.036 4.297 4.340 -0.012 0.000 0.218 147 L C 1.553 178.423 176.870 -0.000 0.000 1.130 147 L CA 0.974 55.871 54.840 0.094 0.000 0.826 147 L CB 0.131 42.347 42.059 0.263 0.000 0.941 147 L HN 0.137 nan 8.230 nan 0.000 0.451 148 T N -4.498 110.011 114.554 -0.075 0.000 3.487 148 T HA 0.418 4.761 4.350 -0.012 0.000 0.287 148 T C 1.006 175.554 174.700 -0.254 0.000 1.004 148 T CA 0.089 62.186 62.100 -0.004 0.000 0.977 148 T CB 0.689 69.692 68.868 0.225 0.000 1.180 148 T HN 0.261 nan 8.240 nan 0.000 0.490 149 G N 0.524 109.059 108.800 -0.442 0.000 2.153 149 G HA2 0.090 4.043 3.960 -0.012 0.000 0.252 149 G HA3 0.090 4.043 3.960 -0.012 0.000 0.252 149 G C 1.170 175.832 174.900 -0.397 0.000 0.994 149 G CA 0.475 45.244 45.100 -0.551 0.000 0.698 149 G HN 1.951 nan 8.290 nan 0.000 0.521 150 G N -2.506 106.109 108.800 -0.309 0.000 2.195 150 G HA2 -0.238 3.715 3.960 -0.012 0.000 0.246 150 G HA3 -0.238 3.715 3.960 -0.012 0.000 0.246 150 G C 0.308 174.962 174.900 -0.410 0.000 0.984 150 G CA 0.696 45.589 45.100 -0.344 0.000 0.633 150 G HN 1.273 nan 8.290 nan 0.000 0.525 151 Y N 0.795 120.980 120.300 -0.192 0.000 2.320 151 Y HA 0.621 5.164 4.550 -0.011 0.000 0.324 151 Y C 1.338 177.155 175.900 -0.137 0.000 1.190 151 Y CA -0.728 57.293 58.100 -0.131 0.000 1.215 151 Y CB 0.792 39.195 38.460 -0.095 0.000 1.221 151 Y HN 0.028 nan 8.280 nan 0.000 0.486 152 R N 3.136 123.660 120.500 0.041 0.000 2.272 152 R HA 0.207 4.540 4.340 -0.012 0.000 0.334 152 R C -0.606 175.705 176.300 0.018 0.000 1.117 152 R CA -0.439 55.640 56.100 -0.035 0.000 0.966 152 R CB 0.038 30.311 30.300 -0.045 0.000 1.049 152 R HN 0.447 nan 8.270 nan 0.000 0.477 153 I N 3.099 123.655 120.570 -0.022 0.000 2.938 153 I HA -0.153 4.009 4.170 -0.012 0.000 0.285 153 I C 1.858 177.862 176.117 -0.188 0.000 1.182 153 I CA -0.115 61.096 61.300 -0.148 0.000 1.388 153 I CB 0.380 38.110 38.000 -0.449 0.000 1.390 153 I HN 0.561 nan 8.210 nan 0.000 0.600 154 L N 4.172 125.251 121.223 -0.240 0.000 2.064 154 L HA -0.259 4.073 4.340 -0.012 0.000 0.216 154 L C 2.313 179.016 176.870 -0.278 0.000 1.077 154 L CA 1.991 56.701 54.840 -0.217 0.000 0.766 154 L CB -0.696 41.225 42.059 -0.230 0.000 0.890 154 L HN 0.718 nan 8.230 nan 0.000 0.435 155 S N -1.737 113.609 115.700 -0.589 0.000 2.469 155 S HA -0.141 4.321 4.470 -0.012 0.000 0.238 155 S C 1.356 175.505 174.600 -0.752 0.000 0.998 155 S CA 1.174 58.841 58.200 -0.888 0.000 0.957 155 S CB -0.433 61.602 63.200 -1.942 0.000 0.764 155 S HN 0.612 nan 8.310 nan 0.000 0.514 156 Y N 0.647 120.736 120.300 -0.352 0.000 2.449 156 Y HA 0.387 4.930 4.550 -0.011 0.000 0.254 156 Y C 0.433 176.279 175.900 -0.090 0.000 1.140 156 Y CA -0.357 57.639 58.100 -0.173 0.000 1.272 156 Y CB -0.035 38.311 38.460 -0.190 0.000 1.114 156 Y HN 0.099 nan 8.280 nan 0.000 0.525 157 L N 0.551 121.803 121.223 0.049 0.000 2.312 157 L HA 0.278 4.610 4.340 -0.012 0.000 0.281 157 L C -0.206 176.661 176.870 -0.005 0.000 1.070 157 L CA -0.692 54.181 54.840 0.055 0.000 0.805 157 L CB 0.867 42.981 42.059 0.091 0.000 1.174 157 L HN -0.014 nan 8.230 nan 0.000 0.434 158 D N 3.284 123.652 120.400 -0.054 0.000 2.382 158 D HA 0.120 4.753 4.640 -0.012 0.000 0.245 158 D C -1.639 174.467 176.300 -0.324 0.000 1.120 158 D CA -1.234 52.678 54.000 -0.146 0.000 0.890 158 D CB 1.361 42.116 40.800 -0.076 0.000 1.201 158 D HN 0.251 nan 8.370 nan 0.000 0.433 159 P HA -0.159 nan 4.420 nan 0.000 0.220 159 P C 0.846 178.032 177.300 -0.190 0.000 1.144 159 P CA 1.029 63.761 63.100 -0.613 0.000 0.800 159 P CB 0.004 31.485 31.700 -0.365 0.000 0.772 160 S N -1.928 113.700 115.700 -0.119 0.000 2.561 160 S HA -0.023 4.439 4.470 -0.012 0.000 0.225 160 S C 0.663 175.252 174.600 -0.018 0.000 0.977 160 S CA 0.101 58.274 58.200 -0.045 0.000 0.926 160 S CB -0.793 62.386 63.200 -0.035 0.000 0.769 160 S HN 0.198 nan 8.310 nan 0.000 0.533 161 E N 2.366 122.557 120.200 -0.015 0.000 2.194 161 E HA 0.204 4.547 4.350 -0.012 0.000 0.284 161 E C -1.922 174.712 176.600 0.055 0.000 1.035 161 E CA -2.300 54.113 56.400 0.021 0.000 0.836 161 E CB 1.003 30.720 29.700 0.028 0.000 1.070 161 E HN 0.167 nan 8.360 nan 0.000 0.401 162 P HA -0.202 nan 4.420 nan 0.000 0.216 162 P C 0.918 178.244 177.300 0.044 0.000 1.150 162 P CA 1.274 64.400 63.100 0.043 0.000 0.843 162 P CB 0.264 31.980 31.700 0.026 0.000 0.787 163 K N -1.614 118.809 120.400 0.039 0.000 2.283 163 K HA -0.186 4.127 4.320 -0.012 0.000 0.202 163 K C 2.217 178.821 176.600 0.006 0.000 1.048 163 K CA 0.681 56.977 56.287 0.015 0.000 0.948 163 K CB -0.458 32.051 32.500 0.015 0.000 0.742 163 K HN 0.280 nan 8.250 nan 0.000 0.458 164 H N 0.930 119.975 119.070 -0.043 0.000 2.321 164 H HA -0.168 4.380 4.556 -0.013 0.000 0.300 164 H C 1.845 177.132 175.328 -0.068 0.000 1.087 164 H CA 1.993 58.005 56.048 -0.060 0.000 1.319 164 H CB 0.280 30.016 29.762 -0.044 0.000 1.379 164 H HN 0.337 nan 8.280 nan 0.000 0.501 165 E N 0.570 120.787 120.200 0.029 0.000 2.085 165 E HA -0.164 4.178 4.350 -0.012 0.000 0.194 165 E C 2.312 178.855 176.600 -0.095 0.000 0.994 165 E CA 1.218 57.604 56.400 -0.023 0.000 0.801 165 E CB 0.117 29.851 29.700 0.056 0.000 0.743 165 E HN 0.454 nan 8.360 nan 0.000 0.453 166 K N 0.049 120.403 120.400 -0.077 0.000 2.025 166 K HA -0.116 4.196 4.320 -0.012 0.000 0.207 166 K C 2.316 178.833 176.600 -0.138 0.000 1.049 166 K CA 1.334 57.571 56.287 -0.085 0.000 0.933 166 K CB -0.126 32.338 32.500 -0.060 0.000 0.714 166 K HN 0.207 nan 8.250 nan 0.000 0.438 167 L N 0.927 122.044 121.223 -0.176 0.000 2.072 167 L HA -0.138 4.195 4.340 -0.012 0.000 0.205 167 L C 2.578 179.266 176.870 -0.302 0.000 1.079 167 L CA 1.125 55.840 54.840 -0.207 0.000 0.752 167 L CB -0.308 41.637 42.059 -0.190 0.000 0.906 167 L HN 0.133 nan 8.230 nan 0.000 0.436 168 K N 0.614 120.749 120.400 -0.441 0.000 2.057 168 K HA -0.171 4.142 4.320 -0.012 0.000 0.207 168 K C 1.838 177.974 176.600 -0.772 0.000 1.049 168 K CA 1.664 57.549 56.287 -0.671 0.000 0.931 168 K CB -0.055 31.977 32.500 -0.780 0.000 0.714 168 K HN 0.326 nan 8.250 nan 0.000 0.440 169 N N 0.402 118.867 118.700 -0.390 0.000 2.149 169 N HA -0.191 4.542 4.740 -0.012 0.000 0.188 169 N C 1.692 177.174 175.510 -0.046 0.000 1.019 169 N CA 0.772 53.762 53.050 -0.100 0.000 0.857 169 N CB -0.042 38.455 38.487 0.017 0.000 0.997 169 N HN 0.068 nan 8.380 nan 0.000 0.426 170 L N 1.218 122.372 121.223 -0.116 0.000 2.017 170 L HA -0.108 4.224 4.340 -0.012 0.000 0.208 170 L C 1.754 178.613 176.870 -0.019 0.000 1.073 170 L CA 1.476 56.282 54.840 -0.055 0.000 0.745 170 L CB -0.393 41.609 42.059 -0.095 0.000 0.894 170 L HN 0.208 nan 8.230 nan 0.000 0.432 171 L N -1.883 119.250 121.223 -0.150 0.000 2.093 171 L HA -0.188 4.145 4.340 -0.012 0.000 0.208 171 L C 2.484 179.330 176.870 -0.041 0.000 1.085 171 L CA 0.814 55.559 54.840 -0.158 0.000 0.755 171 L CB -0.712 41.209 42.059 -0.230 0.000 0.904 171 L HN 0.206 nan 8.230 nan 0.000 0.435 172 F N -0.185 119.755 119.950 -0.017 0.000 2.095 172 F HA -0.263 4.257 4.527 -0.012 0.000 0.298 172 F C 2.436 178.240 175.800 0.007 0.000 1.104 172 F CA 1.107 59.107 58.000 -0.001 0.000 1.232 172 F CB -1.232 37.782 39.000 0.023 0.000 0.987 172 F HN -0.029 nan 8.300 nan 0.000 0.475 173 F N 0.339 120.350 119.950 0.101 0.000 2.102 173 F HA -0.196 4.324 4.527 -0.012 0.000 0.298 173 F C 2.373 178.141 175.800 -0.052 0.000 1.105 173 F CA 1.148 59.161 58.000 0.021 0.000 1.239 173 F CB -0.647 38.354 39.000 0.002 0.000 0.991 173 F HN -0.052 nan 8.300 nan 0.000 0.474 174 L N 0.592 121.839 121.223 0.039 0.000 2.021 174 L HA -0.271 4.061 4.340 -0.012 0.000 0.215 174 L C 2.053 178.683 176.870 -0.399 0.000 1.074 174 L CA 2.098 56.803 54.840 -0.225 0.000 0.760 174 L CB -0.959 40.898 42.059 -0.336 0.000 0.889 174 L HN 0.289 nan 8.230 nan 0.000 0.433 175 L N -0.711 120.333 121.223 -0.297 0.000 2.044 175 L HA -0.181 4.152 4.340 -0.012 0.000 0.205 175 L C 2.672 179.488 176.870 -0.092 0.000 1.075 175 L CA 1.720 56.434 54.840 -0.209 0.000 0.747 175 L CB -0.718 41.308 42.059 -0.054 0.000 0.903 175 L HN 0.333 nan 8.230 nan 0.000 0.435 176 K N 0.502 120.834 120.400 -0.113 0.000 2.057 176 K HA -0.186 4.126 4.320 -0.012 0.000 0.207 176 K C 2.165 178.637 176.600 -0.214 0.000 1.049 176 K CA 1.777 57.990 56.287 -0.122 0.000 0.931 176 K CB -0.090 32.340 32.500 -0.117 0.000 0.714 176 K HN 0.334 nan 8.250 nan 0.000 0.440 177 S N -0.618 114.828 115.700 -0.425 0.000 2.603 177 S HA 0.024 4.486 4.470 -0.012 0.000 0.229 177 S C 1.196 175.681 174.600 -0.192 0.000 0.972 177 S CA 0.810 58.756 58.200 -0.424 0.000 0.935 177 S CB 0.252 62.977 63.200 -0.790 0.000 0.769 177 S HN 0.225 nan 8.310 nan 0.000 0.536 178 S N 1.492 117.125 115.700 -0.112 0.000 2.539 178 S HA 0.176 4.638 4.470 -0.012 0.000 0.221 178 S C 1.641 176.315 174.600 0.124 0.000 0.987 178 S CA -0.301 57.912 58.200 0.022 0.000 0.929 178 S CB 0.143 63.385 63.200 0.070 0.000 0.832 178 S HN 0.798 nan 8.310 nan 0.000 0.492 179 R N 2.419 122.972 120.500 0.087 0.000 2.127 179 R HA -0.016 4.317 4.340 -0.012 0.000 0.238 179 R C 1.018 177.396 176.300 0.130 0.000 1.134 179 R CA 1.934 58.115 56.100 0.134 0.000 0.975 179 R CB -0.684 29.658 30.300 0.071 0.000 0.865 179 R HN 0.346 nan 8.270 nan 0.000 0.447 180 N N -0.220 118.529 118.700 0.082 0.000 2.398 180 N HA 0.080 4.813 4.740 -0.012 0.000 0.188 180 N C 1.162 176.747 175.510 0.124 0.000 1.122 180 N CA -0.010 53.080 53.050 0.068 0.000 0.866 180 N CB 0.286 38.788 38.487 0.025 0.000 0.970 180 N HN 0.265 nan 8.380 nan 0.000 0.462 181 R N 0.003 120.605 120.500 0.170 0.000 2.254 181 R HA 0.247 4.579 4.340 -0.012 0.000 0.193 181 R C 1.617 178.116 176.300 0.332 0.000 0.929 181 R CA 0.082 56.306 56.100 0.207 0.000 1.038 181 R CB 0.185 30.577 30.300 0.153 0.000 1.009 181 R HN 0.196 nan 8.270 nan 0.000 0.512 182 I N 0.450 121.267 120.570 0.412 0.000 2.163 182 I HA -0.306 3.857 4.170 -0.012 0.000 0.243 182 I C 1.662 178.102 176.117 0.538 0.000 1.085 182 I CA 1.654 63.290 61.300 0.561 0.000 1.347 182 I CB -0.198 38.123 38.000 0.535 0.000 1.044 182 I HN 0.018 nan 8.210 nan 0.000 0.408 183 F N 1.104 121.181 119.950 0.210 0.000 2.060 183 F HA -0.090 4.430 4.527 -0.012 0.000 0.295 183 F C -0.220 175.696 175.800 0.193 0.000 1.120 183 F CA 1.245 59.334 58.000 0.150 0.000 1.205 183 F CB -2.356 36.691 39.000 0.078 0.000 0.986 183 F HN 0.076 nan 8.300 nan 0.000 0.470 184 P HA -0.130 nan 4.420 nan 0.000 0.219 184 P C 1.197 178.656 177.300 0.265 0.000 1.150 184 P CA 1.483 64.741 63.100 0.263 0.000 0.814 184 P CB 0.005 31.823 31.700 0.197 0.000 0.787 185 E N -0.731 119.670 120.200 0.334 0.000 2.072 185 E HA -0.115 4.228 4.350 -0.012 0.000 0.190 185 E C 1.964 178.819 176.600 0.425 0.000 0.982 185 E CA 0.695 57.320 56.400 0.375 0.000 0.803 185 E CB -1.085 28.860 29.700 0.409 0.000 0.755 185 E HN 0.288 nan 8.360 nan 0.000 0.453 186 F N 2.286 122.375 119.950 0.232 0.000 2.102 186 F HA -0.226 4.294 4.527 -0.012 0.000 0.298 186 F C 2.651 178.486 175.800 0.058 0.000 1.105 186 F CA 1.682 59.584 58.000 -0.164 0.000 1.239 186 F CB 0.010 38.675 39.000 -0.557 0.000 0.991 186 F HN -0.018 nan 8.300 nan 0.000 0.474 187 Q N 1.020 121.007 119.800 0.313 0.000 1.985 187 Q HA -0.279 4.053 4.340 -0.012 0.000 0.207 187 Q C 2.364 178.453 176.000 0.147 0.000 0.996 187 Q CA 2.224 58.163 55.803 0.227 0.000 0.851 187 Q CB -0.857 27.992 28.738 0.186 0.000 0.921 187 Q HN 0.501 nan 8.270 nan 0.000 0.418 188 A N 0.348 123.249 122.820 0.135 0.000 1.883 188 A HA -0.222 4.091 4.320 -0.012 0.000 0.217 188 A C 2.328 179.939 177.584 0.046 0.000 1.186 188 A CA 3.085 55.176 52.037 0.091 0.000 0.624 188 A CB -1.315 17.743 19.000 0.098 0.000 0.822 188 A HN 0.737 nan 8.150 nan 0.000 0.444 189 T N -3.908 110.663 114.554 0.028 0.000 2.857 189 T HA -0.137 4.205 4.350 -0.012 0.000 0.266 189 T C 1.764 176.304 174.700 -0.267 0.000 1.048 189 T CA 1.508 63.550 62.100 -0.096 0.000 1.139 189 T CB -0.576 68.248 68.868 -0.073 0.000 0.874 189 T HN 0.418 nan 8.240 nan 0.000 0.455 190 Y N 1.270 121.408 120.300 -0.270 0.000 2.439 190 Y HA 0.187 4.729 4.550 -0.012 0.000 0.292 190 Y C 3.194 179.125 175.900 0.051 0.000 1.130 190 Y CA 0.643 58.608 58.100 -0.226 0.000 1.254 190 Y CB -0.409 37.786 38.460 -0.442 0.000 1.000 190 Y HN 0.250 nan 8.280 nan 0.000 0.554 191 S N -0.129 115.667 115.700 0.159 0.000 2.356 191 S HA -0.204 4.258 4.470 -0.012 0.000 0.223 191 S C 1.934 176.587 174.600 0.089 0.000 1.032 191 S CA 1.431 59.726 58.200 0.158 0.000 1.005 191 S CB -0.160 63.094 63.200 0.091 0.000 0.867 191 S HN 0.521 nan 8.310 nan 0.000 0.449 192 E N 0.316 120.518 120.200 0.003 0.000 2.097 192 E HA -0.203 4.140 4.350 -0.012 0.000 0.196 192 E C 2.023 178.571 176.600 -0.086 0.000 1.000 192 E CA 1.407 57.783 56.400 -0.040 0.000 0.804 192 E CB -0.281 29.376 29.700 -0.072 0.000 0.740 192 E HN 0.342 nan 8.360 nan 0.000 0.454 193 L N 0.252 121.357 121.223 -0.196 0.000 1.989 193 L HA -0.199 4.134 4.340 -0.012 0.000 0.211 193 L C 1.944 178.660 176.870 -0.257 0.000 1.071 193 L CA 1.824 56.467 54.840 -0.328 0.000 0.749 193 L CB -0.633 41.078 42.059 -0.580 0.000 0.890 193 L HN 0.055 nan 8.230 nan 0.000 0.431 194 F N 0.053 120.023 119.950 0.033 0.000 2.234 194 F HA -0.134 4.386 4.527 -0.012 0.000 0.299 194 F C 2.251 178.070 175.800 0.033 0.000 1.087 194 F CA 1.177 59.207 58.000 0.051 0.000 1.340 194 F CB -0.835 38.215 39.000 0.084 0.000 1.031 194 F HN 0.186 nan 8.300 nan 0.000 0.500 195 D N -0.340 120.150 120.400 0.151 0.000 2.117 195 D HA -0.142 4.491 4.640 -0.012 0.000 0.197 195 D C 2.376 178.703 176.300 0.046 0.000 0.987 195 D CA 1.566 55.614 54.000 0.081 0.000 0.829 195 D CB -0.525 40.300 40.800 0.043 0.000 0.961 195 D HN 0.113 nan 8.370 nan 0.000 0.460 196 S N -0.047 115.658 115.700 0.009 0.000 2.387 196 S HA 0.008 4.471 4.470 -0.012 0.000 0.226 196 S C 2.143 176.747 174.600 0.006 0.000 1.026 196 S CA 0.306 58.500 58.200 -0.010 0.000 0.972 196 S CB -0.032 63.138 63.200 -0.049 0.000 0.814 196 S HN 0.224 nan 8.310 nan 0.000 0.477 197 L N 1.186 122.418 121.223 0.014 0.000 2.056 197 L HA -0.094 4.238 4.340 -0.012 0.000 0.207 197 L C 2.498 179.393 176.870 0.042 0.000 1.078 197 L CA 1.221 56.088 54.840 0.045 0.000 0.749 197 L CB -0.558 41.533 42.059 0.055 0.000 0.901 197 L HN 0.324 nan 8.230 nan 0.000 0.433 198 E N 0.195 120.428 120.200 0.056 0.000 2.077 198 E HA -0.280 4.062 4.350 -0.012 0.000 0.193 198 E C 2.130 178.753 176.600 0.037 0.000 0.989 198 E CA 1.250 57.678 56.400 0.047 0.000 0.800 198 E CB -0.020 29.732 29.700 0.087 0.000 0.746 198 E HN 0.320 nan 8.360 nan 0.000 0.452 199 K N 1.216 121.637 120.400 0.035 0.000 2.009 199 K HA -0.248 4.064 4.320 -0.012 0.000 0.210 199 K C 2.153 178.768 176.600 0.025 0.000 1.049 199 K CA 1.674 57.976 56.287 0.026 0.000 0.929 199 K CB -0.011 32.501 32.500 0.019 0.000 0.714 199 K HN 0.021 nan 8.250 nan 0.000 0.440 200 E N 0.606 120.823 120.200 0.028 0.000 2.077 200 E HA -0.189 4.153 4.350 -0.012 0.000 0.193 200 E C 2.156 178.781 176.600 0.041 0.000 0.989 200 E CA 0.806 57.226 56.400 0.033 0.000 0.800 200 E CB -0.036 29.686 29.700 0.037 0.000 0.746 200 E HN 0.357 nan 8.360 nan 0.000 0.452 201 L N 0.828 122.078 121.223 0.046 0.000 2.042 201 L HA -0.213 4.120 4.340 -0.012 0.000 0.210 201 L C 2.638 179.530 176.870 0.036 0.000 1.076 201 L CA 1.868 56.736 54.840 0.047 0.000 0.749 201 L CB -0.392 41.688 42.059 0.036 0.000 0.893 201 L HN 0.268 nan 8.230 nan 0.000 0.432 202 S N -0.784 114.934 115.700 0.030 0.000 2.428 202 S HA -0.183 4.279 4.470 -0.012 0.000 0.230 202 S C 1.807 176.421 174.600 0.023 0.000 1.014 202 S CA 0.963 59.178 58.200 0.025 0.000 0.957 202 S CB -0.388 62.826 63.200 0.023 0.000 0.784 202 S HN 0.369 nan 8.310 nan 0.000 0.499 203 L N 0.967 122.204 121.223 0.024 0.000 2.049 203 L HA 0.292 4.624 4.340 -0.012 0.000 0.203 203 L C 2.168 179.052 176.870 0.023 0.000 1.074 203 L CA 1.749 56.602 54.840 0.021 0.000 0.749 203 L CB -0.382 41.688 42.059 0.019 0.000 0.907 203 L HN 0.137 nan 8.230 nan 0.000 0.439 204 K N -1.441 118.976 120.400 0.028 0.000 2.354 204 K HA 0.323 4.636 4.320 -0.012 0.000 0.194 204 K C 1.123 177.743 176.600 0.034 0.000 1.045 204 K CA 0.605 56.910 56.287 0.029 0.000 1.026 204 K CB 0.475 32.994 32.500 0.032 0.000 0.866 204 K HN 0.501 nan 8.250 nan 0.000 0.530 205 G N 2.623 111.446 108.800 0.038 0.000 2.199 205 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.254 205 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.254 205 G C -0.126 174.806 174.900 0.055 0.000 0.982 205 G CA 0.876 46.001 45.100 0.042 0.000 0.632 205 G HN 0.388 nan 8.290 nan 0.000 0.529 206 K N -1.455 118.982 120.400 0.061 0.000 2.556 206 K HA 0.818 5.130 4.320 -0.012 0.000 0.274 206 K C -0.948 175.707 176.600 0.092 0.000 0.966 206 K CA -0.533 55.803 56.287 0.082 0.000 0.865 206 K CB 1.864 34.406 32.500 0.069 0.000 1.444 206 K HN 1.251 nan 8.250 nan 0.000 0.433 207 A N 1.685 124.589 122.820 0.139 0.000 2.340 207 A HA 0.296 4.609 4.320 -0.012 0.000 0.297 207 A C -1.267 176.420 177.584 0.172 0.000 1.195 207 A CA -0.630 51.501 52.037 0.157 0.000 0.769 207 A CB 1.053 20.170 19.000 0.195 0.000 1.163 207 A HN 0.745 nan 8.150 nan 0.000 0.472 208 D N 2.426 122.889 120.400 0.106 0.000 2.363 208 D HA 0.060 4.693 4.640 -0.012 0.000 0.263 208 D C 0.727 177.095 176.300 0.114 0.000 1.258 208 D CA 0.013 54.064 54.000 0.085 0.000 0.907 208 D CB 0.003 40.826 40.800 0.039 0.000 1.107 208 D HN 0.417 nan 8.370 nan 0.000 0.495 209 F N 3.797 123.742 119.950 -0.009 0.000 2.060 209 F HA 0.038 4.558 4.527 -0.012 0.000 0.295 209 F C 2.181 177.978 175.800 -0.005 0.000 1.120 209 F CA 2.012 60.020 58.000 0.013 0.000 1.205 209 F CB -0.551 38.406 39.000 -0.072 0.000 0.986 209 F HN 0.437 nan 8.300 nan 0.000 0.470 210 G N -0.497 108.233 108.800 -0.118 0.000 2.450 210 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.220 210 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.220 210 G C 1.836 176.618 174.900 -0.196 0.000 1.130 210 G CA 0.710 45.687 45.100 -0.206 0.000 0.760 210 G HN 0.668 nan 8.290 nan 0.000 0.557 211 G N -0.352 108.375 108.800 -0.122 0.000 2.534 211 G HA2 0.081 4.034 3.960 -0.012 0.000 0.217 211 G HA3 0.081 4.034 3.960 -0.012 0.000 0.217 211 G C 1.791 176.622 174.900 -0.116 0.000 1.128 211 G CA 1.256 46.305 45.100 -0.084 0.000 0.784 211 G HN 0.441 nan 8.290 nan 0.000 0.542 212 S N -0.085 115.495 115.700 -0.199 0.000 2.564 212 S HA 0.010 4.473 4.470 -0.012 0.000 0.231 212 S C 2.571 176.988 174.600 -0.306 0.000 1.067 212 S CA 0.653 58.726 58.200 -0.212 0.000 0.908 212 S CB 0.199 63.281 63.200 -0.197 0.000 0.809 212 S HN 0.515 nan 8.310 nan 0.000 0.491 213 S N 1.877 117.274 115.700 -0.505 0.000 2.453 213 S HA -0.070 4.393 4.470 -0.012 0.000 0.231 213 S C 1.139 175.545 174.600 -0.324 0.000 1.005 213 S CA 0.921 58.761 58.200 -0.599 0.000 0.949 213 S CB -0.382 62.064 63.200 -1.256 0.000 0.774 213 S HN 0.242 nan 8.310 nan 0.000 0.510 214 D N 2.415 122.695 120.400 -0.199 0.000 2.097 214 D HA 0.026 4.658 4.640 -0.012 0.000 0.195 214 D C 2.213 178.688 176.300 0.291 0.000 0.989 214 D CA 1.499 55.541 54.000 0.070 0.000 0.827 214 D CB -1.034 39.866 40.800 0.167 0.000 0.966 214 D HN 0.522 nan 8.370 nan 0.000 0.456 215 G N -0.157 108.697 108.800 0.091 0.000 2.418 215 G HA2 -0.251 3.701 3.960 -0.012 0.000 0.217 215 G HA3 -0.251 3.701 3.960 -0.012 0.000 0.217 215 G C 1.696 176.620 174.900 0.040 0.000 1.158 215 G CA 1.580 46.719 45.100 0.065 0.000 0.771 215 G HN 0.241 nan 8.290 nan 0.000 0.545 216 T N 1.805 116.286 114.554 -0.123 0.000 2.684 216 T HA -0.037 4.305 4.350 -0.012 0.000 0.267 216 T C 2.824 177.435 174.700 -0.149 0.000 1.036 216 T CA 1.676 63.596 62.100 -0.301 0.000 1.148 216 T CB -0.472 67.987 68.868 -0.682 0.000 0.863 216 T HN 0.383 nan 8.240 nan 0.000 0.436 217 A N 0.911 123.736 122.820 0.008 0.000 1.908 217 A HA -0.074 4.238 4.320 -0.012 0.000 0.218 217 A C 2.051 179.872 177.584 0.395 0.000 1.181 217 A CA 1.547 53.739 52.037 0.258 0.000 0.627 217 A CB -1.002 18.060 19.000 0.103 0.000 0.818 217 A HN 0.485 nan 8.150 nan 0.000 0.445 218 F N 1.191 121.329 119.950 0.314 0.000 2.163 218 F HA -0.134 4.386 4.527 -0.012 0.000 0.297 218 F C 2.067 177.879 175.800 0.020 0.000 1.094 218 F CA 1.733 59.811 58.000 0.129 0.000 1.290 218 F CB -0.182 38.736 39.000 -0.136 0.000 1.017 218 F HN 0.201 nan 8.300 nan 0.000 0.483 219 N N 0.368 119.117 118.700 0.080 0.000 2.069 219 N HA -0.247 4.486 4.740 -0.012 0.000 0.191 219 N C 1.859 177.357 175.510 -0.021 0.000 1.031 219 N CA 1.677 54.727 53.050 0.000 0.000 0.852 219 N CB -1.137 37.366 38.487 0.026 0.000 1.018 219 N HN 0.392 nan 8.380 nan 0.000 0.423 220 F N 1.906 121.803 119.950 -0.088 0.000 2.091 220 F HA -0.109 4.411 4.527 -0.012 0.000 0.299 220 F C 2.029 177.765 175.800 -0.107 0.000 1.103 220 F CA 1.219 59.203 58.000 -0.026 0.000 1.228 220 F CB -0.689 38.376 39.000 0.107 0.000 0.984 220 F HN -0.048 nan 8.300 nan 0.000 0.477 221 L N 0.047 120.895 121.223 -0.626 0.000 2.046 221 L HA -0.163 4.169 4.340 -0.012 0.000 0.208 221 L C 2.838 179.287 176.870 -0.702 0.000 1.077 221 L CA 1.212 55.450 54.840 -1.002 0.000 0.747 221 L CB -1.299 40.323 42.059 -0.728 0.000 0.896 221 L HN 0.279 nan 8.230 nan 0.000 0.432 222 A N 0.262 122.784 122.820 -0.497 0.000 1.898 222 A HA -0.184 4.128 4.320 -0.012 0.000 0.216 222 A C 2.396 179.970 177.584 -0.016 0.000 1.181 222 A CA 1.466 53.426 52.037 -0.129 0.000 0.620 222 A CB -0.393 18.520 19.000 -0.145 0.000 0.819 222 A HN 0.318 nan 8.150 nan 0.000 0.442 223 R N -0.495 119.956 120.500 -0.081 0.000 2.062 223 R HA 0.035 4.368 4.340 -0.012 0.000 0.229 223 R C 2.529 178.814 176.300 -0.025 0.000 1.128 223 R CA 1.195 57.292 56.100 -0.005 0.000 0.960 223 R CB -0.472 29.856 30.300 0.045 0.000 0.855 223 R HN 0.477 nan 8.270 nan 0.000 0.432 224 A N 0.856 123.590 122.820 -0.144 0.000 1.873 224 A HA -0.128 4.184 4.320 -0.012 0.000 0.215 224 A C 1.833 179.412 177.584 -0.008 0.000 1.186 224 A CA 1.205 53.190 52.037 -0.087 0.000 0.616 224 A CB -0.462 18.369 19.000 -0.281 0.000 0.823 224 A HN 0.163 nan 8.150 nan 0.000 0.442 225 F N -1.996 117.702 119.950 -0.420 0.000 2.187 225 F HA 0.049 4.569 4.527 -0.013 0.000 0.295 225 F C 1.392 176.737 175.800 -0.760 0.000 1.091 225 F CA 0.525 58.091 58.000 -0.723 0.000 1.308 225 F CB -0.809 37.467 39.000 -1.207 0.000 1.030 225 F HN 0.347 nan 8.300 nan 0.000 0.487 226 Y N -1.318 119.054 120.300 0.119 0.000 2.626 226 Y HA 0.442 4.985 4.550 -0.012 0.000 0.248 226 Y C 1.666 177.555 175.900 -0.019 0.000 1.147 226 Y CA -0.459 57.651 58.100 0.018 0.000 1.219 226 Y CB -0.177 38.246 38.460 -0.061 0.000 1.279 226 Y HN 0.077 nan 8.280 nan 0.000 0.541 227 G N 1.436 110.289 108.800 0.088 0.000 2.321 227 G HA2 -0.281 3.671 3.960 -0.012 0.000 0.287 227 G HA3 -0.281 3.671 3.960 -0.012 0.000 0.287 227 G C -0.034 174.899 174.900 0.056 0.000 1.018 227 G CA 1.026 46.164 45.100 0.063 0.000 0.855 227 G HN 0.280 nan 8.290 nan 0.000 0.507 228 T N 0.121 114.719 114.554 0.073 0.000 2.809 228 T HA 0.414 4.757 4.350 -0.012 0.000 0.284 228 T C -0.208 174.551 174.700 0.098 0.000 0.992 228 T CA -0.679 61.457 62.100 0.060 0.000 0.957 228 T CB 1.403 70.263 68.868 -0.013 0.000 0.942 228 T HN 0.266 nan 8.240 nan 0.000 0.439 229 N N 4.018 122.767 118.700 0.082 0.000 2.408 229 N HA 0.258 4.991 4.740 -0.012 0.000 0.257 229 N C -1.797 173.784 175.510 0.120 0.000 1.064 229 N CA -2.214 50.885 53.050 0.081 0.000 0.952 229 N CB 1.517 40.036 38.487 0.054 0.000 1.093 229 N HN 0.158 nan 8.380 nan 0.000 0.490 230 P HA -0.111 nan 4.420 nan 0.000 0.218 230 P C 0.673 178.012 177.300 0.065 0.000 1.146 230 P CA 1.049 64.226 63.100 0.128 0.000 0.813 230 P CB 0.201 31.949 31.700 0.080 0.000 0.778 231 A N -0.292 122.555 122.820 0.044 0.000 2.070 231 A HA -0.171 4.142 4.320 -0.012 0.000 0.220 231 A C 1.637 179.235 177.584 0.024 0.000 1.159 231 A CA 1.676 53.725 52.037 0.020 0.000 0.656 231 A CB -0.994 18.015 19.000 0.014 0.000 0.800 231 A HN 0.094 nan 8.150 nan 0.000 0.453 232 D N -0.449 119.976 120.400 0.041 0.000 2.339 232 D HA 0.075 4.708 4.640 -0.012 0.000 0.217 232 D C 0.906 177.228 176.300 0.037 0.000 1.050 232 D CA 1.064 55.083 54.000 0.032 0.000 0.856 232 D CB 0.152 40.969 40.800 0.029 0.000 0.922 232 D HN 0.603 nan 8.370 nan 0.000 0.518 233 T N -3.335 111.255 114.554 0.061 0.000 2.910 233 T HA 0.382 4.725 4.350 -0.012 0.000 0.287 233 T C 1.071 175.796 174.700 0.041 0.000 1.050 233 T CA -0.726 61.419 62.100 0.075 0.000 1.011 233 T CB 2.196 71.186 68.868 0.203 0.000 1.195 233 T HN -0.364 nan 8.240 nan 0.000 0.540 234 K N -0.215 120.207 120.400 0.037 0.000 2.209 234 K HA 0.182 4.495 4.320 -0.012 0.000 0.204 234 K C 2.008 178.592 176.600 -0.026 0.000 1.048 234 K CA 0.742 57.031 56.287 0.004 0.000 0.940 234 K CB -0.474 32.028 32.500 0.003 0.000 0.729 234 K HN 0.459 nan 8.250 nan 0.000 0.451 235 L N 0.747 121.948 121.223 -0.036 0.000 2.187 235 L HA -0.239 4.093 4.340 -0.012 0.000 0.213 235 L C 0.941 177.730 176.870 -0.135 0.000 1.100 235 L CA 1.176 55.929 54.840 -0.145 0.000 0.765 235 L CB -0.395 41.478 42.059 -0.309 0.000 0.904 235 L HN 0.305 nan 8.230 nan 0.000 0.437 236 K N -1.264 119.091 120.400 -0.074 0.000 1.692 236 K HA -0.344 3.968 4.320 -0.012 0.000 0.132 236 K C 0.838 177.390 176.600 -0.080 0.000 1.028 236 K CA 1.601 57.852 56.287 -0.059 0.000 0.304 236 K CB -1.288 31.180 32.500 -0.053 0.000 0.686 236 K HN 0.300 nan 8.250 nan 0.000 0.815 237 A N 0.971 123.739 122.820 -0.087 0.000 2.545 237 A HA 0.156 4.469 4.320 -0.012 0.000 0.277 237 A C 0.513 178.008 177.584 -0.148 0.000 1.301 237 A CA 0.232 52.210 52.037 -0.099 0.000 0.935 237 A CB 0.154 19.115 19.000 -0.065 0.000 1.093 237 A HN 0.449 nan 8.150 nan 0.000 0.519 238 D N 0.382 120.668 120.400 -0.190 0.000 2.289 238 D HA 0.077 4.709 4.640 -0.012 0.000 0.207 238 D C 2.146 178.249 176.300 -0.329 0.000 0.966 238 D CA 1.084 54.958 54.000 -0.210 0.000 0.868 238 D CB -0.029 40.666 40.800 -0.175 0.000 0.943 238 D HN 0.413 nan 8.370 nan 0.000 0.514 239 A N 1.958 124.461 122.820 -0.528 0.000 1.884 239 A HA -0.174 4.139 4.320 -0.012 0.000 0.219 239 A C -0.206 176.903 177.584 -0.790 0.000 1.197 239 A CA 1.577 53.087 52.037 -0.879 0.000 0.637 239 A CB -1.636 16.286 19.000 -1.797 0.000 0.827 239 A HN 0.185 nan 8.150 nan 0.000 0.450 240 P HA -0.169 nan 4.420 nan 0.000 0.216 240 P C 1.717 178.891 177.300 -0.210 0.000 1.154 240 P CA 1.982 64.846 63.100 -0.394 0.000 0.865 240 P CB -0.486 31.215 31.700 0.001 0.000 0.789 241 G N -0.621 108.088 108.800 -0.150 0.000 2.408 241 G HA2 -0.191 3.761 3.960 -0.012 0.000 0.217 241 G HA3 -0.191 3.761 3.960 -0.012 0.000 0.217 241 G C 1.524 176.385 174.900 -0.065 0.000 1.150 241 G CA 0.493 45.555 45.100 -0.063 0.000 0.776 241 G HN 0.227 nan 8.290 nan 0.000 0.542 242 L N 0.051 121.181 121.223 -0.155 0.000 2.027 242 L HA 0.010 4.343 4.340 -0.012 0.000 0.206 242 L C 2.847 179.695 176.870 -0.037 0.000 1.074 242 L CA 0.746 55.517 54.840 -0.114 0.000 0.745 242 L CB -0.426 41.507 42.059 -0.209 0.000 0.898 242 L HN 0.181 nan 8.230 nan 0.000 0.433 243 I N -0.581 119.875 120.570 -0.190 0.000 2.179 243 I HA -0.264 3.898 4.170 -0.012 0.000 0.242 243 I C 2.561 178.795 176.117 0.196 0.000 1.088 243 I CA 1.478 62.751 61.300 -0.045 0.000 1.357 243 I CB -0.748 36.917 38.000 -0.558 0.000 1.051 243 I HN 0.226 nan 8.210 nan 0.000 0.409 244 T N 0.752 115.391 114.554 0.142 0.000 2.635 244 T HA -0.276 4.067 4.350 -0.012 0.000 0.267 244 T C 1.940 176.788 174.700 0.246 0.000 1.040 244 T CA 1.883 64.139 62.100 0.259 0.000 1.156 244 T CB -0.258 68.751 68.868 0.236 0.000 0.863 244 T HN 0.315 nan 8.240 nan 0.000 0.430 245 K N -0.548 119.986 120.400 0.223 0.000 2.032 245 K HA -0.188 4.124 4.320 -0.012 0.000 0.209 245 K C 2.196 179.032 176.600 0.393 0.000 1.048 245 K CA 1.686 58.142 56.287 0.281 0.000 0.927 245 K CB -0.344 32.267 32.500 0.185 0.000 0.712 245 K HN 0.455 nan 8.250 nan 0.000 0.441 246 W N 1.160 122.554 121.300 0.157 0.000 2.335 246 W HA -0.224 4.427 4.660 -0.014 0.000 0.311 246 W C 1.624 178.352 176.519 0.348 0.000 1.213 246 W CA 1.530 59.002 57.345 0.211 0.000 1.274 246 W CB -0.623 28.959 29.460 0.203 0.000 1.148 246 W HN -0.117 nan 8.180 nan 0.000 0.498 247 V N 1.455 121.441 119.914 0.119 0.000 2.332 247 V HA -0.335 3.777 4.120 -0.012 0.000 0.248 247 V C 2.363 178.526 176.094 0.116 0.000 1.055 247 V CA 2.050 64.324 62.300 -0.044 0.000 1.038 247 V CB -1.412 30.394 31.823 -0.029 0.000 0.651 247 V HN 0.358 nan 8.190 nan 0.000 0.450 248 L N -0.625 120.734 121.223 0.227 0.000 2.043 248 L HA -0.181 4.151 4.340 -0.012 0.000 0.212 248 L C 2.127 179.196 176.870 0.331 0.000 1.075 248 L CA 2.140 57.136 54.840 0.259 0.000 0.752 248 L CB -0.646 41.564 42.059 0.251 0.000 0.891 248 L HN 0.238 nan 8.230 nan 0.000 0.432 249 F N 0.019 120.076 119.950 0.178 0.000 2.293 249 F HA -0.127 4.391 4.527 -0.015 0.000 0.300 249 F C 2.420 178.384 175.800 0.274 0.000 1.086 249 F CA 1.204 59.350 58.000 0.244 0.000 1.375 249 F CB -0.586 38.525 39.000 0.185 0.000 1.045 249 F HN 0.271 nan 8.300 nan 0.000 0.516 250 N N -0.220 118.657 118.700 0.295 0.000 2.207 250 N HA 0.006 4.738 4.740 -0.012 0.000 0.182 250 N C 1.615 177.303 175.510 0.297 0.000 1.020 250 N CA 1.076 54.276 53.050 0.251 0.000 0.858 250 N CB 0.028 38.620 38.487 0.176 0.000 0.991 250 N HN 0.286 nan 8.380 nan 0.000 0.427 251 L N 0.252 121.627 121.223 0.253 0.000 2.766 251 L HA 0.116 4.449 4.340 -0.012 0.000 0.242 251 L C 1.759 178.707 176.870 0.130 0.000 1.136 251 L CA 0.005 54.987 54.840 0.235 0.000 0.933 251 L CB -0.186 42.010 42.059 0.228 0.000 1.241 251 L HN 0.185 nan 8.230 nan 0.000 0.522 252 H N -0.239 118.904 119.070 0.122 0.000 2.426 252 H HA -0.106 4.442 4.556 -0.012 0.000 0.298 252 H C -1.038 174.340 175.328 0.084 0.000 1.107 252 H CA 1.237 57.319 56.048 0.056 0.000 1.298 252 H CB -1.804 27.931 29.762 -0.046 0.000 1.377 252 H HN 0.169 nan 8.280 nan 0.000 0.519 253 P HA -0.062 nan 4.420 nan 0.000 0.223 253 P C 0.921 178.216 177.300 -0.008 0.000 1.151 253 P CA 1.095 64.041 63.100 -0.257 0.000 0.787 253 P CB 0.074 31.325 31.700 -0.748 0.000 0.788 254 L N -2.398 118.886 121.223 0.102 0.000 2.607 254 L HA 0.191 4.524 4.340 -0.012 0.000 0.228 254 L C 0.757 177.874 176.870 0.413 0.000 1.123 254 L CA 0.022 55.033 54.840 0.286 0.000 0.890 254 L CB -0.045 42.183 42.059 0.281 0.000 1.103 254 L HN -0.061 nan 8.230 nan 0.000 0.468 255 L N -1.051 120.328 121.223 0.261 0.000 2.342 255 L HA 0.446 4.779 4.340 -0.012 0.000 0.271 255 L C -0.072 176.837 176.870 0.066 0.000 1.008 255 L CA -0.309 54.663 54.840 0.219 0.000 0.818 255 L CB 2.228 44.390 42.059 0.171 0.000 1.296 255 L HN -0.165 nan 8.230 nan 0.000 0.427 256 S N 1.361 117.092 115.700 0.051 0.000 2.472 256 S HA 0.474 4.937 4.470 -0.012 0.000 0.303 256 S C 1.017 175.646 174.600 0.048 0.000 1.099 256 S CA -0.777 57.416 58.200 -0.012 0.000 1.077 256 S CB 0.987 64.184 63.200 -0.006 0.000 1.031 256 S HN 0.506 nan 8.310 nan 0.000 0.487 257 I N 3.240 123.825 120.570 0.026 0.000 2.406 257 I HA 0.166 4.328 4.170 -0.012 0.000 0.249 257 I C 1.982 178.128 176.117 0.048 0.000 1.122 257 I CA 1.390 62.710 61.300 0.033 0.000 1.431 257 I CB -1.191 36.812 38.000 0.005 0.000 1.087 257 I HN 0.953 nan 8.210 nan 0.000 0.424 258 G N 0.244 109.083 108.800 0.066 0.000 2.336 258 G HA2 -0.144 3.808 3.960 -0.012 0.000 0.194 258 G HA3 -0.144 3.808 3.960 -0.012 0.000 0.194 258 G C 0.342 175.272 174.900 0.051 0.000 0.999 258 G CA -0.545 44.597 45.100 0.069 0.000 0.669 258 G HN 0.064 nan 8.290 nan 0.000 0.482 259 L N 1.918 123.157 121.223 0.025 0.000 2.499 259 L HA 0.234 4.566 4.340 -0.012 0.000 0.281 259 L C -1.329 175.520 176.870 -0.036 0.000 1.234 259 L CA -0.310 54.522 54.840 -0.012 0.000 0.839 259 L CB -0.401 41.636 42.059 -0.036 0.000 1.104 259 L HN 0.031 nan 8.230 nan 0.000 0.500 260 P HA 0.014 nan 4.420 nan 0.000 0.269 260 P C 0.494 177.631 177.300 -0.272 0.000 1.217 260 P CA -0.155 62.843 63.100 -0.169 0.000 0.783 260 P CB 0.316 31.930 31.700 -0.144 0.000 0.898 261 R N 1.733 121.918 120.500 -0.526 0.000 2.148 261 R HA -0.093 4.239 4.340 -0.012 0.000 0.227 261 R C 1.304 177.394 176.300 -0.349 0.000 1.103 261 R CA 1.841 57.506 56.100 -0.725 0.000 0.983 261 R CB -1.266 28.205 30.300 -1.381 0.000 0.874 261 R HN 0.335 nan 8.270 nan 0.000 0.451 262 V N -0.851 118.900 119.914 -0.272 0.000 2.490 262 V HA -0.155 3.958 4.120 -0.012 0.000 0.250 262 V C 2.186 178.225 176.094 -0.092 0.000 1.061 262 V CA 1.465 63.674 62.300 -0.151 0.000 1.064 262 V CB -0.567 31.182 31.823 -0.124 0.000 0.670 262 V HN 0.279 nan 8.190 nan 0.000 0.461 263 I N -0.182 120.324 120.570 -0.106 0.000 2.385 263 I HA -0.043 4.120 4.170 -0.012 0.000 0.244 263 I C 2.841 178.904 176.117 -0.090 0.000 1.089 263 I CA 1.177 62.430 61.300 -0.079 0.000 1.410 263 I CB -0.376 37.578 38.000 -0.076 0.000 1.117 263 I HN 0.228 nan 8.210 nan 0.000 0.429 264 E N 0.901 121.028 120.200 -0.122 0.000 2.051 264 E HA -0.219 4.123 4.350 -0.012 0.000 0.192 264 E C 2.091 178.561 176.600 -0.217 0.000 0.991 264 E CA 1.115 57.399 56.400 -0.194 0.000 0.799 264 E CB -0.010 29.602 29.700 -0.146 0.000 0.748 264 E HN 0.380 nan 8.360 nan 0.000 0.449 265 E N -0.087 120.100 120.200 -0.021 0.000 2.038 265 E HA -0.167 4.176 4.350 -0.012 0.000 0.195 265 E C -0.553 176.109 176.600 0.104 0.000 1.000 265 E CA 1.341 57.830 56.400 0.148 0.000 0.803 265 E CB -1.389 28.475 29.700 0.274 0.000 0.750 265 E HN 0.355 nan 8.360 nan 0.000 0.448 266 P HA -0.094 nan 4.420 nan 0.000 0.221 266 P C 1.794 179.156 177.300 0.104 0.000 1.150 266 P CA 0.863 64.036 63.100 0.121 0.000 0.800 266 P CB 0.038 31.801 31.700 0.104 0.000 0.787 267 L N 0.004 121.227 121.223 0.001 0.000 2.127 267 L HA 0.087 4.419 4.340 -0.012 0.000 0.203 267 L C 2.182 178.995 176.870 -0.094 0.000 1.080 267 L CA 1.493 56.303 54.840 -0.049 0.000 0.768 267 L CB -0.466 41.537 42.059 -0.093 0.000 0.924 267 L HN -0.111 nan 8.230 nan 0.000 0.444 268 I N -6.706 113.780 120.570 -0.141 0.000 4.439 268 I HA 0.192 4.355 4.170 -0.012 0.000 0.331 268 I C 1.240 177.448 176.117 0.152 0.000 1.345 268 I CA 0.099 61.355 61.300 -0.074 0.000 1.193 268 I CB -0.095 37.809 38.000 -0.159 0.000 1.221 268 I HN 0.059 nan 8.210 nan 0.000 0.429 269 H N 0.305 119.423 119.070 0.079 0.000 2.827 269 H HA 0.267 4.816 4.556 -0.012 0.000 0.269 269 H C 1.266 176.588 175.328 -0.009 0.000 1.031 269 H CA 0.605 56.669 56.048 0.027 0.000 1.202 269 H CB 0.871 30.652 29.762 0.032 0.000 1.511 269 H HN 0.238 nan 8.280 nan 0.000 0.517 270 T N -0.265 114.354 114.554 0.108 0.000 3.046 270 T HA 0.117 4.459 4.350 -0.012 0.000 0.242 270 T C -0.119 174.451 174.700 -0.216 0.000 1.018 270 T CA 0.555 62.591 62.100 -0.107 0.000 1.131 270 T CB 0.360 69.156 68.868 -0.120 0.000 0.904 270 T HN -0.043 nan 8.240 nan 0.000 0.459 271 F N 0.990 121.045 119.950 0.175 0.000 2.588 271 F HA 0.540 5.064 4.527 -0.005 0.000 0.314 271 F C 0.088 175.985 175.800 0.162 0.000 1.069 271 F CA -1.278 56.819 58.000 0.162 0.000 0.931 271 F CB 1.595 40.662 39.000 0.112 0.000 1.260 271 F HN -0.232 nan 8.300 nan 0.000 0.465 272 S N 2.268 118.184 115.700 0.360 0.000 2.549 272 S HA 0.347 4.810 4.470 -0.012 0.000 0.279 272 S C -0.157 174.558 174.600 0.192 0.000 1.321 272 S CA -0.635 57.760 58.200 0.324 0.000 1.054 272 S CB 0.217 63.565 63.200 0.247 0.000 0.899 272 S HN 0.370 nan 8.310 nan 0.000 0.497 273 L N 5.126 126.378 121.223 0.048 0.000 2.455 273 L HA 0.187 4.519 4.340 -0.012 0.000 0.272 273 L C -1.764 175.151 176.870 0.076 0.000 1.174 273 L CA -1.572 53.111 54.840 -0.261 0.000 0.869 273 L CB -0.071 41.374 42.059 -1.022 0.000 1.130 273 L HN 0.381 nan 8.230 nan 0.000 0.474 274 P HA 0.107 nan 4.420 nan 0.000 0.271 274 P C -2.290 175.234 177.300 0.374 0.000 1.233 274 P CA -1.407 61.826 63.100 0.222 0.000 0.764 274 P CB 0.590 32.375 31.700 0.141 0.000 0.825 275 P HA -0.193 nan 4.420 nan 0.000 0.217 275 P C 1.492 178.848 177.300 0.093 0.000 1.148 275 P CA 1.736 64.969 63.100 0.221 0.000 0.828 275 P CB -0.296 31.487 31.700 0.139 0.000 0.783 276 A N -0.566 122.303 122.820 0.083 0.000 2.032 276 A HA -0.174 4.139 4.320 -0.012 0.000 0.221 276 A C 2.058 179.648 177.584 0.010 0.000 1.165 276 A CA 1.345 53.403 52.037 0.035 0.000 0.645 276 A CB -1.623 17.399 19.000 0.037 0.000 0.807 276 A HN 0.185 nan 8.150 nan 0.000 0.453 277 L N -1.277 119.963 121.223 0.028 0.000 2.552 277 L HA 0.022 4.355 4.340 -0.012 0.000 0.227 277 L C 1.777 178.498 176.870 -0.248 0.000 1.146 277 L CA 0.360 55.187 54.840 -0.021 0.000 0.858 277 L CB 0.252 42.420 42.059 0.180 0.000 0.969 277 L HN 0.305 nan 8.230 nan 0.000 0.451 278 V N -1.405 118.293 119.914 -0.360 0.000 3.432 278 V HA 0.023 4.136 4.120 -0.012 0.000 0.298 278 V C 2.022 178.070 176.094 -0.077 0.000 1.464 278 V CA 0.162 62.248 62.300 -0.355 0.000 1.046 278 V CB 0.349 31.759 31.823 -0.689 0.000 0.887 278 V HN 0.238 nan 8.190 nan 0.000 0.441 279 K N 0.875 121.249 120.400 -0.044 0.000 2.103 279 K HA -0.175 4.138 4.320 -0.012 0.000 0.207 279 K C 2.219 178.859 176.600 0.066 0.000 1.048 279 K CA 2.033 58.332 56.287 0.020 0.000 0.930 279 K CB -0.116 32.385 32.500 0.001 0.000 0.716 279 K HN 0.636 nan 8.250 nan 0.000 0.444 280 S N 0.245 115.960 115.700 0.025 0.000 2.425 280 S HA -0.084 4.379 4.470 -0.012 0.000 0.225 280 S C 1.392 176.003 174.600 0.018 0.000 1.024 280 S CA 0.934 59.149 58.200 0.026 0.000 0.951 280 S CB -0.027 63.177 63.200 0.006 0.000 0.796 280 S HN 0.194 nan 8.310 nan 0.000 0.498 281 D N 0.566 120.969 120.400 0.006 0.000 2.117 281 D HA -0.074 4.558 4.640 -0.012 0.000 0.197 281 D C 1.565 177.851 176.300 -0.022 0.000 0.987 281 D CA 1.258 55.248 54.000 -0.016 0.000 0.829 281 D CB -0.569 40.221 40.800 -0.017 0.000 0.961 281 D HN 0.598 nan 8.370 nan 0.000 0.460 282 Y N 1.410 121.639 120.300 -0.119 0.000 2.224 282 Y HA -0.206 4.337 4.550 -0.012 0.000 0.289 282 Y C 2.263 178.127 175.900 -0.061 0.000 1.146 282 Y CA 1.447 59.433 58.100 -0.190 0.000 1.182 282 Y CB 0.047 38.384 38.460 -0.205 0.000 0.983 282 Y HN -0.132 nan 8.280 nan 0.000 0.524 283 Q N 0.455 120.311 119.800 0.093 0.000 2.124 283 Q HA -0.177 4.156 4.340 -0.012 0.000 0.202 283 Q C 2.293 178.313 176.000 0.033 0.000 0.977 283 Q CA 1.521 57.373 55.803 0.082 0.000 0.850 283 Q CB -0.281 28.509 28.738 0.086 0.000 0.901 283 Q HN 0.564 nan 8.270 nan 0.000 0.429 284 R N -0.137 120.351 120.500 -0.020 0.000 2.081 284 R HA -0.058 4.275 4.340 -0.012 0.000 0.235 284 R C 2.439 178.702 176.300 -0.060 0.000 1.131 284 R CA 0.873 56.948 56.100 -0.041 0.000 0.960 284 R CB -0.238 30.018 30.300 -0.073 0.000 0.856 284 R HN 0.230 nan 8.270 nan 0.000 0.436 285 L N -0.963 120.179 121.223 -0.135 0.000 2.072 285 L HA -0.171 4.162 4.340 -0.012 0.000 0.205 285 L C 2.357 179.264 176.870 0.062 0.000 1.079 285 L CA 1.083 55.861 54.840 -0.103 0.000 0.752 285 L CB -0.542 41.354 42.059 -0.272 0.000 0.906 285 L HN 0.152 nan 8.230 nan 0.000 0.436 286 Y N 1.160 121.306 120.300 -0.257 0.000 2.097 286 Y HA -0.364 4.180 4.550 -0.011 0.000 0.282 286 Y C 2.696 178.567 175.900 -0.048 0.000 1.152 286 Y CA 2.210 60.191 58.100 -0.198 0.000 1.136 286 Y CB -0.167 38.124 38.460 -0.281 0.000 0.975 286 Y HN 0.206 nan 8.280 nan 0.000 0.498 287 E N -0.743 119.492 120.200 0.059 0.000 2.130 287 E HA -0.317 4.025 4.350 -0.012 0.000 0.196 287 E C 2.132 178.671 176.600 -0.102 0.000 0.998 287 E CA 1.633 58.026 56.400 -0.012 0.000 0.806 287 E CB -0.574 29.150 29.700 0.040 0.000 0.738 287 E HN 0.585 nan 8.360 nan 0.000 0.459 288 F N -0.190 119.628 119.950 -0.219 0.000 2.146 288 F HA -0.121 4.398 4.527 -0.013 0.000 0.298 288 F C 1.621 177.121 175.800 -0.500 0.000 1.096 288 F CA 1.301 59.102 58.000 -0.331 0.000 1.275 288 F CB -0.258 38.525 39.000 -0.362 0.000 1.008 288 F HN -0.010 nan 8.300 nan 0.000 0.480 289 F N -0.207 119.568 119.950 -0.292 0.000 2.206 289 F HA -0.112 4.408 4.527 -0.013 0.000 0.298 289 F C 2.148 177.597 175.800 -0.586 0.000 1.090 289 F CA 1.014 58.702 58.000 -0.519 0.000 1.323 289 F CB -0.963 37.808 39.000 -0.382 0.000 1.028 289 F HN 0.026 nan 8.300 nan 0.000 0.492 290 L N 0.353 121.309 121.223 -0.445 0.000 2.042 290 L HA -0.195 4.138 4.340 -0.012 0.000 0.210 290 L C 2.184 178.862 176.870 -0.319 0.000 1.076 290 L CA 1.934 56.526 54.840 -0.413 0.000 0.749 290 L CB -0.619 41.188 42.059 -0.420 0.000 0.893 290 L HN 0.064 nan 8.230 nan 0.000 0.432 291 E N -1.418 118.572 120.200 -0.350 0.000 2.318 291 E HA 0.025 4.367 4.350 -0.012 0.000 0.193 291 E C 2.016 178.389 176.600 -0.379 0.000 0.998 291 E CA 0.928 57.146 56.400 -0.303 0.000 0.859 291 E CB 0.052 29.603 29.700 -0.248 0.000 0.812 291 E HN 0.494 nan 8.360 nan 0.000 0.492 292 S N 0.524 115.865 115.700 -0.598 0.000 2.502 292 S HA 0.188 4.650 4.470 -0.012 0.000 0.215 292 S C 1.588 175.927 174.600 -0.434 0.000 1.009 292 S CA 0.293 58.108 58.200 -0.642 0.000 0.908 292 S CB 0.609 63.072 63.200 -1.228 0.000 0.801 292 S HN 0.249 nan 8.310 nan 0.000 0.505 293 A N 1.525 124.100 122.820 -0.409 0.000 2.532 293 A HA 0.588 4.901 4.320 -0.012 0.000 0.273 293 A C 1.773 179.331 177.584 -0.045 0.000 1.342 293 A CA 0.260 52.181 52.037 -0.194 0.000 0.929 293 A CB -0.872 17.996 19.000 -0.219 0.000 1.051 293 A HN 0.398 nan 8.150 nan 0.000 0.521 294 G N 0.798 109.561 108.800 -0.062 0.000 2.553 294 G HA2 -0.351 3.602 3.960 -0.012 0.000 0.218 294 G HA3 -0.351 3.602 3.960 -0.012 0.000 0.218 294 G C 1.387 176.293 174.900 0.010 0.000 1.195 294 G CA 1.199 46.277 45.100 -0.037 0.000 0.779 294 G HN 0.699 nan 8.290 nan 0.000 0.577 295 E N 0.052 120.286 120.200 0.055 0.000 2.153 295 E HA -0.123 4.220 4.350 -0.012 0.000 0.194 295 E C 2.396 179.078 176.600 0.137 0.000 0.988 295 E CA 0.852 57.309 56.400 0.095 0.000 0.811 295 E CB -0.122 29.648 29.700 0.116 0.000 0.746 295 E HN 0.385 nan 8.360 nan 0.000 0.466 296 I N 1.130 121.797 120.570 0.162 0.000 2.439 296 I HA -0.180 3.982 4.170 -0.012 0.000 0.251 296 I C 2.402 178.533 176.117 0.023 0.000 1.139 296 I CA 0.795 62.201 61.300 0.176 0.000 1.438 296 I CB -0.946 37.193 38.000 0.233 0.000 1.085 296 I HN 0.272 nan 8.210 nan 0.000 0.427 297 L N 0.010 121.233 121.223 -0.001 0.000 2.141 297 L HA -0.122 4.211 4.340 -0.012 0.000 0.209 297 L C 2.621 179.449 176.870 -0.071 0.000 1.094 297 L CA 0.562 55.373 54.840 -0.049 0.000 0.763 297 L CB -0.442 41.583 42.059 -0.058 0.000 0.908 297 L HN 0.025 nan 8.230 nan 0.000 0.437 298 V N 0.093 119.967 119.914 -0.065 0.000 2.295 298 V HA -0.287 3.825 4.120 -0.012 0.000 0.246 298 V C 2.509 178.511 176.094 -0.154 0.000 1.049 298 V CA 2.090 64.340 62.300 -0.084 0.000 1.024 298 V CB -0.418 31.374 31.823 -0.053 0.000 0.648 298 V HN 0.455 nan 8.190 nan 0.000 0.447 299 E N 0.879 120.924 120.200 -0.259 0.000 2.072 299 E HA -0.158 4.185 4.350 -0.012 0.000 0.191 299 E C 2.104 178.526 176.600 -0.296 0.000 0.985 299 E CA 1.563 57.691 56.400 -0.453 0.000 0.801 299 E CB -0.504 28.539 29.700 -1.096 0.000 0.750 299 E HN 0.486 nan 8.360 nan 0.000 0.452 300 A N 0.560 123.258 122.820 -0.203 0.000 1.917 300 A HA -0.281 4.032 4.320 -0.012 0.000 0.219 300 A C 2.110 179.629 177.584 -0.109 0.000 1.182 300 A CA 2.158 54.115 52.037 -0.134 0.000 0.633 300 A CB -1.091 17.850 19.000 -0.099 0.000 0.819 300 A HN 0.440 nan 8.150 nan 0.000 0.448 301 D N -0.844 119.496 120.400 -0.101 0.000 2.097 301 D HA -0.133 4.500 4.640 -0.012 0.000 0.195 301 D C 2.027 178.280 176.300 -0.078 0.000 0.989 301 D CA 1.624 55.579 54.000 -0.076 0.000 0.827 301 D CB -0.062 40.699 40.800 -0.067 0.000 0.966 301 D HN 0.479 nan 8.370 nan 0.000 0.456 302 K N -0.335 120.002 120.400 -0.105 0.000 2.097 302 K HA -0.074 4.238 4.320 -0.012 0.000 0.206 302 K C 1.990 178.537 176.600 -0.089 0.000 1.049 302 K CA 0.687 56.914 56.287 -0.100 0.000 0.933 302 K CB -0.116 32.305 32.500 -0.132 0.000 0.717 302 K HN 0.245 nan 8.250 nan 0.000 0.442 303 L N 0.136 121.295 121.223 -0.106 0.000 2.622 303 L HA 0.022 4.355 4.340 -0.012 0.000 0.233 303 L C 0.796 177.631 176.870 -0.058 0.000 1.156 303 L CA 0.330 55.121 54.840 -0.082 0.000 0.866 303 L CB -0.361 41.639 42.059 -0.098 0.000 0.980 303 L HN 0.417 nan 8.230 nan 0.000 0.448 304 G N 1.400 110.167 108.800 -0.055 0.000 2.298 304 G HA2 -0.274 3.678 3.960 -0.012 0.000 0.287 304 G HA3 -0.274 3.678 3.960 -0.012 0.000 0.287 304 G C -0.195 174.683 174.900 -0.036 0.000 1.075 304 G CA -0.079 44.998 45.100 -0.037 0.000 0.960 304 G HN 0.316 nan 8.290 nan 0.000 0.502 305 I N 0.915 121.455 120.570 -0.049 0.000 2.433 305 I HA 0.457 4.619 4.170 -0.012 0.000 0.292 305 I C 1.031 177.122 176.117 -0.042 0.000 1.001 305 I CA -0.677 60.593 61.300 -0.050 0.000 1.119 305 I CB 1.982 39.937 38.000 -0.075 0.000 1.289 305 I HN 0.370 nan 8.210 nan 0.000 0.438 306 S N 5.384 121.070 115.700 -0.024 0.000 2.573 306 S HA 0.092 4.555 4.470 -0.012 0.000 0.277 306 S C 1.196 175.779 174.600 -0.027 0.000 1.346 306 S CA -0.257 57.940 58.200 -0.005 0.000 1.034 306 S CB 0.999 64.225 63.200 0.044 0.000 0.879 306 S HN 0.819 nan 8.310 nan 0.000 0.528 307 R N 1.056 121.548 120.500 -0.013 0.000 2.120 307 R HA -0.157 4.176 4.340 -0.012 0.000 0.234 307 R C 2.241 178.530 176.300 -0.020 0.000 1.123 307 R CA 1.861 57.944 56.100 -0.029 0.000 0.975 307 R CB -0.362 29.927 30.300 -0.019 0.000 0.866 307 R HN 0.957 nan 8.270 nan 0.000 0.446 308 E N 0.222 120.448 120.200 0.044 0.000 2.047 308 E HA -0.240 4.102 4.350 -0.012 0.000 0.191 308 E C 1.798 178.402 176.600 0.007 0.000 0.987 308 E CA 1.377 57.855 56.400 0.130 0.000 0.799 308 E CB 0.017 29.874 29.700 0.261 0.000 0.752 308 E HN 0.445 nan 8.360 nan 0.000 0.449 309 E N -0.042 120.038 120.200 -0.199 0.000 2.072 309 E HA -0.165 4.177 4.350 -0.012 0.000 0.191 309 E C 1.952 178.397 176.600 -0.259 0.000 0.985 309 E CA 0.962 57.027 56.400 -0.559 0.000 0.801 309 E CB -0.160 29.204 29.700 -0.560 0.000 0.750 309 E HN 0.326 nan 8.360 nan 0.000 0.452 310 A N 0.320 123.048 122.820 -0.154 0.000 1.892 310 A HA -0.234 4.079 4.320 -0.012 0.000 0.218 310 A C 2.399 179.921 177.584 -0.103 0.000 1.188 310 A CA 2.329 54.299 52.037 -0.112 0.000 0.631 310 A CB -1.144 17.801 19.000 -0.092 0.000 0.822 310 A HN 0.381 nan 8.150 nan 0.000 0.447 311 T N -1.019 113.457 114.554 -0.130 0.000 2.777 311 T HA -0.106 4.236 4.350 -0.012 0.000 0.266 311 T C 1.833 176.444 174.700 -0.149 0.000 1.040 311 T CA 1.371 63.337 62.100 -0.224 0.000 1.141 311 T CB -0.468 68.124 68.868 -0.461 0.000 0.868 311 T HN 0.599 nan 8.240 nan 0.000 0.444 312 H N 1.463 120.599 119.070 0.111 0.000 2.353 312 H HA 0.041 4.589 4.556 -0.012 0.000 0.300 312 H C 2.377 177.759 175.328 0.091 0.000 1.090 312 H CA 0.946 57.116 56.048 0.203 0.000 1.327 312 H CB -0.291 29.609 29.762 0.232 0.000 1.383 312 H HN 0.325 nan 8.280 nan 0.000 0.508 313 N N 0.625 119.385 118.700 0.099 0.000 2.188 313 N HA -0.079 4.653 4.740 -0.012 0.000 0.184 313 N C 2.155 177.683 175.510 0.031 0.000 1.018 313 N CA 0.438 53.516 53.050 0.046 0.000 0.858 313 N CB 0.047 38.502 38.487 -0.052 0.000 0.989 313 N HN 0.283 nan 8.380 nan 0.000 0.426 314 L N 0.964 122.153 121.223 -0.058 0.000 2.072 314 L HA -0.088 4.245 4.340 -0.012 0.000 0.205 314 L C 2.508 179.166 176.870 -0.353 0.000 1.079 314 L CA 0.513 55.302 54.840 -0.086 0.000 0.752 314 L CB -0.414 41.629 42.059 -0.027 0.000 0.906 314 L HN 0.154 nan 8.230 nan 0.000 0.436 315 L N -0.788 120.024 121.223 -0.685 0.000 1.971 315 L HA -0.307 4.025 4.340 -0.012 0.000 0.215 315 L C 2.589 179.322 176.870 -0.228 0.000 1.072 315 L CA 1.738 55.959 54.840 -1.032 0.000 0.758 315 L CB -0.347 41.311 42.059 -0.668 0.000 0.889 315 L HN 0.089 nan 8.230 nan 0.000 0.433 316 F N 0.371 120.327 119.950 0.010 0.000 2.091 316 F HA -0.317 4.202 4.527 -0.013 0.000 0.299 316 F C 2.428 178.401 175.800 0.289 0.000 1.103 316 F CA 1.919 60.107 58.000 0.313 0.000 1.228 316 F CB -0.391 38.772 39.000 0.270 0.000 0.984 316 F HN 0.217 nan 8.300 nan 0.000 0.477 317 A N -1.043 122.004 122.820 0.378 0.000 1.933 317 A HA -0.171 4.141 4.320 -0.012 0.000 0.218 317 A C 2.136 179.922 177.584 0.337 0.000 1.175 317 A CA 2.267 54.495 52.037 0.317 0.000 0.628 317 A CB -1.272 17.828 19.000 0.167 0.000 0.814 317 A HN 0.442 nan 8.150 nan 0.000 0.444 318 T N -1.397 113.347 114.554 0.317 0.000 2.851 318 T HA -0.098 4.245 4.350 -0.012 0.000 0.262 318 T C 1.886 176.874 174.700 0.480 0.000 1.043 318 T CA 1.474 63.855 62.100 0.469 0.000 1.140 318 T CB -0.431 68.821 68.868 0.641 0.000 0.872 318 T HN 0.563 nan 8.240 nan 0.000 0.446 319 C N -0.047 119.494 119.300 0.401 0.000 2.519 319 C HA 0.325 4.778 4.460 -0.012 0.000 0.281 319 C C 2.222 177.531 174.990 0.533 0.000 1.331 319 C CA -0.449 58.836 59.018 0.445 0.000 1.725 319 C CB -0.987 26.930 27.740 0.294 0.000 2.079 319 C HN 0.561 nan 8.230 nan 0.000 0.496 320 F N 1.903 121.993 119.950 0.234 0.000 2.289 320 F HA 0.086 4.606 4.527 -0.013 0.000 0.280 320 F C 2.074 177.984 175.800 0.183 0.000 1.045 320 F CA 1.344 59.375 58.000 0.051 0.000 1.236 320 F CB -0.395 38.168 39.000 -0.729 0.000 1.116 320 F HN 0.119 nan 8.300 nan 0.000 0.550 321 N N -0.335 118.729 118.700 0.607 0.000 2.013 321 N HA -0.181 4.552 4.740 -0.012 0.000 0.195 321 N C 1.502 177.263 175.510 0.419 0.000 1.051 321 N CA 2.572 55.959 53.050 0.561 0.000 0.851 321 N CB -0.631 38.148 38.487 0.486 0.000 1.044 321 N HN 0.226 nan 8.380 nan 0.000 0.422 322 T N -0.689 114.109 114.554 0.407 0.000 2.706 322 T HA -0.122 4.220 4.350 -0.012 0.000 0.255 322 T C 1.400 176.295 174.700 0.324 0.000 1.048 322 T CA 0.821 63.147 62.100 0.376 0.000 1.153 322 T CB -0.692 68.412 68.868 0.393 0.000 0.865 322 T HN 0.397 nan 8.240 nan 0.000 0.414 323 W N 2.000 123.415 121.300 0.191 0.000 2.358 323 W HA -0.023 4.629 4.660 -0.012 0.000 0.303 323 W C 2.413 178.969 176.519 0.061 0.000 1.208 323 W CA 1.325 58.752 57.345 0.138 0.000 1.274 323 W CB -0.701 28.899 29.460 0.234 0.000 1.138 323 W HN 0.301 nan 8.180 nan 0.000 0.515 324 G N -0.010 108.911 108.800 0.202 0.000 2.402 324 G HA2 -0.186 3.767 3.960 -0.012 0.000 0.216 324 G HA3 -0.186 3.767 3.960 -0.012 0.000 0.216 324 G C 1.661 176.483 174.900 -0.130 0.000 1.162 324 G CA 1.043 46.092 45.100 -0.085 0.000 0.777 324 G HN 0.490 nan 8.290 nan 0.000 0.539 325 G N 0.773 109.582 108.800 0.014 0.000 2.421 325 G HA2 -0.186 3.767 3.960 -0.012 0.000 0.216 325 G HA3 -0.186 3.767 3.960 -0.012 0.000 0.216 325 G C 1.896 176.753 174.900 -0.071 0.000 1.171 325 G CA 0.939 46.068 45.100 0.048 0.000 0.775 325 G HN 0.404 nan 8.290 nan 0.000 0.543 326 M N 0.192 119.690 119.600 -0.171 0.000 2.149 326 M HA -0.039 4.433 4.480 -0.012 0.000 0.261 326 M C 2.476 178.504 176.300 -0.453 0.000 1.064 326 M CA 1.592 56.631 55.300 -0.435 0.000 1.102 326 M CB -0.195 32.074 32.600 -0.552 0.000 1.369 326 M HN 0.245 nan 8.290 nan 0.000 0.408 327 K N 1.075 121.179 120.400 -0.493 0.000 2.148 327 K HA -0.116 4.196 4.320 -0.012 0.000 0.204 327 K C 1.546 178.017 176.600 -0.216 0.000 1.050 327 K CA 1.189 57.183 56.287 -0.488 0.000 0.942 327 K CB -0.015 32.015 32.500 -0.784 0.000 0.724 327 K HN 0.314 nan 8.250 nan 0.000 0.446 328 I N 0.550 121.037 120.570 -0.138 0.000 2.277 328 I HA -0.197 3.965 4.170 -0.012 0.000 0.243 328 I C 2.234 178.372 176.117 0.036 0.000 1.094 328 I CA 0.342 61.627 61.300 -0.024 0.000 1.393 328 I CB -0.152 37.855 38.000 0.012 0.000 1.078 328 I HN 0.169 nan 8.210 nan 0.000 0.417 329 L N 0.304 121.550 121.223 0.037 0.000 2.027 329 L HA -0.143 4.189 4.340 -0.012 0.000 0.206 329 L C 2.254 179.271 176.870 0.245 0.000 1.074 329 L CA 1.964 56.877 54.840 0.121 0.000 0.745 329 L CB -0.622 41.496 42.059 0.099 0.000 0.898 329 L HN -0.009 nan 8.230 nan 0.000 0.433 330 F N 0.333 120.238 119.950 -0.076 0.000 2.102 330 F HA -0.016 4.504 4.527 -0.012 0.000 0.298 330 F C -0.234 175.586 175.800 0.033 0.000 1.105 330 F CA 0.882 58.802 58.000 -0.135 0.000 1.239 330 F CB -2.463 36.332 39.000 -0.342 0.000 0.991 330 F HN 0.193 nan 8.300 nan 0.000 0.474 331 P HA -0.114 nan 4.420 nan 0.000 0.218 331 P C 0.972 178.303 177.300 0.052 0.000 1.149 331 P CA 1.676 64.884 63.100 0.180 0.000 0.817 331 P CB -0.178 31.670 31.700 0.246 0.000 0.785 332 N N -1.064 117.688 118.700 0.087 0.000 2.120 332 N HA -0.099 4.633 4.740 -0.012 0.000 0.188 332 N C 1.767 177.304 175.510 0.045 0.000 1.024 332 N CA 1.045 54.136 53.050 0.068 0.000 0.852 332 N CB -0.403 38.144 38.487 0.099 0.000 1.003 332 N HN 0.090 nan 8.380 nan 0.000 0.424 333 M N 0.434 120.084 119.600 0.084 0.000 2.080 333 M HA -0.175 4.298 4.480 -0.012 0.000 0.260 333 M C 2.150 178.474 176.300 0.041 0.000 1.068 333 M CA 1.341 56.693 55.300 0.087 0.000 1.109 333 M CB -0.322 32.374 32.600 0.160 0.000 1.342 333 M HN 0.031 nan 8.290 nan 0.000 0.405 334 V N 0.531 120.440 119.914 -0.008 0.000 2.287 334 V HA -0.314 3.799 4.120 -0.012 0.000 0.248 334 V C 2.356 178.430 176.094 -0.033 0.000 1.053 334 V CA 2.063 64.286 62.300 -0.128 0.000 1.027 334 V CB -0.844 30.654 31.823 -0.541 0.000 0.646 334 V HN 0.486 nan 8.190 nan 0.000 0.447 335 K N -0.233 120.118 120.400 -0.082 0.000 2.020 335 K HA -0.246 4.067 4.320 -0.012 0.000 0.212 335 K C 2.456 178.993 176.600 -0.106 0.000 1.050 335 K CA 1.636 57.885 56.287 -0.063 0.000 0.929 335 K CB -0.108 32.365 32.500 -0.046 0.000 0.714 335 K HN 0.235 nan 8.250 nan 0.000 0.443 336 R N 0.563 120.943 120.500 -0.200 0.000 2.062 336 R HA -0.016 4.316 4.340 -0.012 0.000 0.229 336 R C 2.405 178.365 176.300 -0.567 0.000 1.128 336 R CA 1.210 56.987 56.100 -0.538 0.000 0.960 336 R CB -0.719 29.084 30.300 -0.829 0.000 0.855 336 R HN 0.373 nan 8.270 nan 0.000 0.432 337 I N 0.150 120.581 120.570 -0.233 0.000 2.286 337 I HA -0.178 3.985 4.170 -0.012 0.000 0.248 337 I C 2.459 178.669 176.117 0.154 0.000 1.115 337 I CA 1.513 62.831 61.300 0.031 0.000 1.392 337 I CB -0.741 37.397 38.000 0.230 0.000 1.065 337 I HN 0.236 nan 8.210 nan 0.000 0.418 338 G N 0.749 109.645 108.800 0.160 0.000 2.446 338 G HA2 -0.241 3.712 3.960 -0.012 0.000 0.217 338 G HA3 -0.241 3.712 3.960 -0.012 0.000 0.217 338 G C 1.810 176.702 174.900 -0.014 0.000 1.168 338 G CA 0.480 45.648 45.100 0.114 0.000 0.771 338 G HN 0.299 nan 8.290 nan 0.000 0.551 339 R N 0.376 120.824 120.500 -0.087 0.000 2.189 339 R HA 0.126 4.458 4.340 -0.012 0.000 0.223 339 R C 2.836 179.035 176.300 -0.169 0.000 1.092 339 R CA 0.749 56.763 56.100 -0.142 0.000 0.989 339 R CB -0.177 30.019 30.300 -0.173 0.000 0.876 339 R HN 0.357 nan 8.270 nan 0.000 0.457 340 A N 0.780 123.505 122.820 -0.158 0.000 2.067 340 A HA 0.166 4.479 4.320 -0.012 0.000 0.219 340 A C 0.997 178.459 177.584 -0.204 0.000 1.158 340 A CA 1.095 53.073 52.037 -0.098 0.000 0.661 340 A CB -0.281 18.752 19.000 0.054 0.000 0.801 340 A HN 0.443 nan 8.150 nan 0.000 0.452 341 G N -2.661 105.909 108.800 -0.384 0.000 2.663 341 G HA2 -0.164 3.789 3.960 -0.012 0.000 0.686 341 G HA3 -0.164 3.789 3.960 -0.012 0.000 0.686 341 G C 0.056 174.499 174.900 -0.762 0.000 1.288 341 G CA 0.054 44.835 45.100 -0.531 0.000 0.836 341 G HN 0.557 nan 8.290 nan 0.000 0.584 342 H N 0.074 118.792 119.070 -0.587 0.000 2.423 342 H HA -0.078 4.471 4.556 -0.012 0.000 0.297 342 H C 2.664 177.820 175.328 -0.287 0.000 1.075 342 H CA 1.357 57.126 56.048 -0.466 0.000 1.342 342 H CB 0.236 29.870 29.762 -0.214 0.000 1.395 342 H HN 0.350 nan 8.280 nan 0.000 0.530 343 Q N 0.561 120.290 119.800 -0.118 0.000 2.124 343 Q HA -0.095 4.238 4.340 -0.012 0.000 0.202 343 Q C 2.616 178.548 176.000 -0.114 0.000 0.977 343 Q CA 0.758 56.505 55.803 -0.093 0.000 0.850 343 Q CB -0.320 28.367 28.738 -0.085 0.000 0.901 343 Q HN 0.363 nan 8.270 nan 0.000 0.429 344 V N 0.376 120.198 119.914 -0.152 0.000 2.427 344 V HA -0.237 3.876 4.120 -0.012 0.000 0.248 344 V C 1.965 177.970 176.094 -0.148 0.000 1.051 344 V CA 1.682 63.910 62.300 -0.121 0.000 1.048 344 V CB -0.635 31.144 31.823 -0.074 0.000 0.666 344 V HN 0.467 nan 8.190 nan 0.000 0.456 345 H N 0.066 118.966 119.070 -0.284 0.000 2.321 345 H HA -0.137 4.412 4.556 -0.012 0.000 0.300 345 H C 2.340 177.396 175.328 -0.453 0.000 1.087 345 H CA 1.406 57.149 56.048 -0.508 0.000 1.319 345 H CB 0.014 29.669 29.762 -0.178 0.000 1.379 345 H HN 0.393 nan 8.280 nan 0.000 0.501 346 N N 0.863 119.510 118.700 -0.088 0.000 2.104 346 N HA -0.115 4.618 4.740 -0.012 0.000 0.190 346 N C 1.904 177.344 175.510 -0.116 0.000 1.024 346 N CA 0.935 53.938 53.050 -0.079 0.000 0.853 346 N CB -0.261 38.200 38.487 -0.043 0.000 1.008 346 N HN 0.316 nan 8.380 nan 0.000 0.424 347 R N 0.366 120.787 120.500 -0.131 0.000 2.073 347 R HA 0.042 4.374 4.340 -0.012 0.000 0.234 347 R C 2.272 178.476 176.300 -0.160 0.000 1.134 347 R CA 0.791 56.819 56.100 -0.120 0.000 0.952 347 R CB -0.434 29.805 30.300 -0.102 0.000 0.850 347 R HN 0.189 nan 8.270 nan 0.000 0.433 348 L N 0.010 121.069 121.223 -0.273 0.000 2.042 348 L HA -0.222 4.110 4.340 -0.012 0.000 0.210 348 L C 2.642 179.357 176.870 -0.258 0.000 1.076 348 L CA 1.423 56.056 54.840 -0.345 0.000 0.749 348 L CB -0.541 41.091 42.059 -0.710 0.000 0.893 348 L HN 0.294 nan 8.230 nan 0.000 0.432 349 A N -0.561 122.098 122.820 -0.269 0.000 1.877 349 A HA -0.197 4.116 4.320 -0.012 0.000 0.216 349 A C 2.213 179.771 177.584 -0.044 0.000 1.186 349 A CA 1.488 53.488 52.037 -0.061 0.000 0.620 349 A CB -0.408 18.596 19.000 0.006 0.000 0.822 349 A HN 0.359 nan 8.150 nan 0.000 0.443 350 E N -0.374 119.790 120.200 -0.061 0.000 2.085 350 E HA -0.231 4.112 4.350 -0.012 0.000 0.194 350 E C 2.001 178.577 176.600 -0.040 0.000 0.994 350 E CA 1.405 57.779 56.400 -0.043 0.000 0.801 350 E CB -0.354 29.320 29.700 -0.044 0.000 0.743 350 E HN 0.854 nan 8.360 nan 0.000 0.453 351 E N 0.712 120.881 120.200 -0.052 0.000 2.023 351 E HA -0.193 4.150 4.350 -0.012 0.000 0.196 351 E C 2.288 178.871 176.600 -0.028 0.000 1.003 351 E CA 1.144 57.520 56.400 -0.040 0.000 0.809 351 E CB -0.155 29.516 29.700 -0.048 0.000 0.755 351 E HN 0.161 nan 8.360 nan 0.000 0.449 352 I N 0.562 121.116 120.570 -0.028 0.000 2.163 352 I HA -0.292 3.870 4.170 -0.012 0.000 0.243 352 I C 2.808 178.917 176.117 -0.013 0.000 1.085 352 I CA 1.356 62.647 61.300 -0.015 0.000 1.347 352 I CB -0.254 37.748 38.000 0.003 0.000 1.044 352 I HN 0.083 nan 8.210 nan 0.000 0.408 353 R N 0.490 120.982 120.500 -0.014 0.000 2.081 353 R HA -0.139 4.194 4.340 -0.012 0.000 0.235 353 R C 2.559 178.851 176.300 -0.014 0.000 1.131 353 R CA 1.856 57.947 56.100 -0.016 0.000 0.960 353 R CB -0.516 29.773 30.300 -0.018 0.000 0.856 353 R HN 0.481 nan 8.270 nan 0.000 0.436 354 S N 0.165 115.856 115.700 -0.015 0.000 2.428 354 S HA -0.046 4.416 4.470 -0.012 0.000 0.230 354 S C 2.098 176.693 174.600 -0.009 0.000 1.014 354 S CA 0.876 59.069 58.200 -0.012 0.000 0.957 354 S CB -0.227 62.964 63.200 -0.014 0.000 0.784 354 S HN 0.044 nan 8.310 nan 0.000 0.499 355 V N 1.853 121.762 119.914 -0.008 0.000 2.379 355 V HA -0.008 4.105 4.120 -0.012 0.000 0.245 355 V C 2.429 178.524 176.094 0.001 0.000 1.044 355 V CA 1.556 63.854 62.300 -0.003 0.000 1.036 355 V CB -0.628 31.194 31.823 -0.002 0.000 0.664 355 V HN 0.468 nan 8.190 nan 0.000 0.453 356 I N 0.093 120.663 120.570 0.000 0.000 2.286 356 I HA -0.258 3.904 4.170 -0.012 0.000 0.248 356 I C 2.542 178.661 176.117 0.003 0.000 1.115 356 I CA 1.768 63.071 61.300 0.005 0.000 1.392 356 I CB -0.289 37.713 38.000 0.002 0.000 1.065 356 I HN 0.287 nan 8.210 nan 0.000 0.418 357 K N 1.032 121.430 120.400 -0.003 0.000 2.057 357 K HA -0.186 4.127 4.320 -0.012 0.000 0.206 357 K C 2.277 178.876 176.600 -0.002 0.000 1.050 357 K CA 1.778 58.063 56.287 -0.004 0.000 0.935 357 K CB -0.124 32.371 32.500 -0.007 0.000 0.715 357 K HN 0.316 nan 8.250 nan 0.000 0.439 358 S N 0.157 115.856 115.700 -0.002 0.000 2.440 358 S HA -0.153 4.310 4.470 -0.012 0.000 0.238 358 S C 1.511 176.111 174.600 0.001 0.000 1.010 358 S CA 1.263 59.462 58.200 -0.001 0.000 0.972 358 S CB -0.394 62.805 63.200 -0.001 0.000 0.774 358 S HN 0.402 nan 8.310 nan 0.000 0.501 359 N N 0.723 119.425 118.700 0.003 0.000 2.276 359 N HA 0.163 4.896 4.740 -0.012 0.000 0.212 359 N C 0.834 176.346 175.510 0.003 0.000 1.127 359 N CA 0.514 53.567 53.050 0.004 0.000 0.834 359 N CB -0.061 38.432 38.487 0.010 0.000 1.014 359 N HN 0.655 nan 8.380 nan 0.000 0.491 360 G N 0.370 109.171 108.800 0.002 0.000 2.198 360 G HA2 -0.294 3.659 3.960 -0.012 0.000 0.260 360 G HA3 -0.294 3.659 3.960 -0.012 0.000 0.260 360 G C 0.857 175.759 174.900 0.004 0.000 1.025 360 G CA 0.373 45.474 45.100 0.002 0.000 0.769 360 G HN 0.643 nan 8.290 nan 0.000 0.507 361 G N -1.713 107.090 108.800 0.006 0.000 2.176 361 G HA2 -0.247 3.706 3.960 -0.012 0.000 0.253 361 G HA3 -0.247 3.706 3.960 -0.012 0.000 0.253 361 G C 0.087 174.998 174.900 0.019 0.000 0.979 361 G CA 0.745 45.850 45.100 0.009 0.000 0.641 361 G HN 0.927 nan 8.290 nan 0.000 0.530 362 E N 0.064 120.276 120.200 0.020 0.000 2.200 362 E HA 0.453 4.796 4.350 -0.012 0.000 0.283 362 E C -0.139 176.489 176.600 0.048 0.000 1.015 362 E CA -0.744 55.674 56.400 0.030 0.000 0.819 362 E CB 1.890 31.596 29.700 0.011 0.000 1.081 362 E HN 0.305 nan 8.360 nan 0.000 0.397 363 L N 3.889 125.167 121.223 0.092 0.000 2.281 363 L HA 0.249 4.582 4.340 -0.012 0.000 0.285 363 L C -0.089 176.902 176.870 0.202 0.000 1.074 363 L CA 0.225 55.160 54.840 0.159 0.000 0.817 363 L CB 0.709 42.884 42.059 0.192 0.000 1.168 363 L HN 0.525 nan 8.230 nan 0.000 0.434 364 T N 1.015 115.653 114.554 0.140 0.000 2.887 364 T HA 0.318 4.660 4.350 -0.012 0.000 0.292 364 T C 0.858 175.598 174.700 0.066 0.000 1.087 364 T CA -0.565 61.495 62.100 -0.068 0.000 1.009 364 T CB 1.104 69.909 68.868 -0.105 0.000 1.203 364 T HN 0.627 nan 8.240 nan 0.000 0.518 365 M N 1.273 120.822 119.600 -0.085 0.000 2.108 365 M HA 0.088 4.561 4.480 -0.012 0.000 0.261 365 M C 2.159 178.498 176.300 0.065 0.000 1.066 365 M CA 2.636 57.993 55.300 0.096 0.000 1.107 365 M CB -0.940 31.668 32.600 0.013 0.000 1.356 365 M HN 0.917 nan 8.290 nan 0.000 0.406 366 G N -1.163 107.645 108.800 0.015 0.000 2.403 366 G HA2 -0.070 3.882 3.960 -0.012 0.000 0.216 366 G HA3 -0.070 3.882 3.960 -0.012 0.000 0.216 366 G C 1.529 176.444 174.900 0.025 0.000 1.154 366 G CA 0.741 45.851 45.100 0.016 0.000 0.784 366 G HN 0.637 nan 8.290 nan 0.000 0.538 367 A N 1.132 123.970 122.820 0.030 0.000 1.917 367 A HA -0.052 4.261 4.320 -0.012 0.000 0.219 367 A C 2.353 179.957 177.584 0.033 0.000 1.182 367 A CA 1.397 53.453 52.037 0.032 0.000 0.633 367 A CB -0.409 18.615 19.000 0.040 0.000 0.819 367 A HN 0.393 nan 8.150 nan 0.000 0.448 368 I N -0.350 120.250 120.570 0.050 0.000 2.454 368 I HA -0.201 3.962 4.170 -0.012 0.000 0.254 368 I C 2.091 178.216 176.117 0.013 0.000 1.156 368 I CA 1.037 62.352 61.300 0.025 0.000 1.433 368 I CB -0.414 37.603 38.000 0.029 0.000 1.082 368 I HN 0.278 nan 8.210 nan 0.000 0.432 369 E N 1.129 121.344 120.200 0.025 0.000 2.265 369 E HA -0.177 4.165 4.350 -0.012 0.000 0.196 369 E C 1.921 178.535 176.600 0.023 0.000 0.996 369 E CA 0.928 57.344 56.400 0.027 0.000 0.832 369 E CB -0.113 29.607 29.700 0.032 0.000 0.756 369 E HN 0.485 nan 8.360 nan 0.000 0.491 370 K N -0.256 120.154 120.400 0.017 0.000 2.366 370 K HA 0.126 4.439 4.320 -0.012 0.000 0.198 370 K C 0.765 177.369 176.600 0.007 0.000 1.044 370 K CA 0.208 56.503 56.287 0.013 0.000 0.973 370 K CB 0.134 32.639 32.500 0.009 0.000 0.767 370 K HN 0.056 nan 8.250 nan 0.000 0.475 371 M N 1.542 121.142 119.600 0.001 0.000 3.422 371 M HA 0.057 4.530 4.480 -0.012 0.000 0.248 371 M C 0.311 176.607 176.300 -0.006 0.000 1.433 371 M CA 0.099 55.393 55.300 -0.010 0.000 1.592 371 M CB 0.400 32.987 32.600 -0.022 0.000 1.078 371 M HN 0.069 nan 8.290 nan 0.000 0.578 372 E N 0.889 121.094 120.200 0.007 0.000 2.038 372 E HA -0.235 4.108 4.350 -0.012 0.000 0.195 372 E C 1.742 178.359 176.600 0.028 0.000 1.000 372 E CA 1.220 57.636 56.400 0.027 0.000 0.803 372 E CB 0.020 29.737 29.700 0.029 0.000 0.750 372 E HN 0.533 nan 8.360 nan 0.000 0.448 373 L N 1.067 122.293 121.223 0.004 0.000 2.093 373 L HA -0.130 4.202 4.340 -0.012 0.000 0.208 373 L C 2.213 179.079 176.870 -0.006 0.000 1.085 373 L CA 1.798 56.637 54.840 -0.002 0.000 0.755 373 L CB -0.598 41.442 42.059 -0.031 0.000 0.904 373 L HN 0.055 nan 8.230 nan 0.000 0.435 374 T N -0.401 114.138 114.554 -0.024 0.000 2.674 374 T HA -0.202 4.141 4.350 -0.012 0.000 0.265 374 T C 1.850 176.508 174.700 -0.069 0.000 1.039 374 T CA 1.748 63.825 62.100 -0.039 0.000 1.150 374 T CB -0.161 68.678 68.868 -0.048 0.000 0.864 374 T HN 0.339 nan 8.240 nan 0.000 0.427 375 K N 1.029 121.380 120.400 -0.083 0.000 2.103 375 K HA -0.095 4.218 4.320 -0.012 0.000 0.207 375 K C 2.747 179.249 176.600 -0.163 0.000 1.048 375 K CA 1.480 57.655 56.287 -0.186 0.000 0.930 375 K CB -0.299 32.147 32.500 -0.090 0.000 0.716 375 K HN 0.220 nan 8.250 nan 0.000 0.444 376 S N 0.573 116.314 115.700 0.067 0.000 2.371 376 S HA -0.080 4.382 4.470 -0.012 0.000 0.224 376 S C 2.066 176.784 174.600 0.197 0.000 1.029 376 S CA 0.756 59.113 58.200 0.262 0.000 0.978 376 S CB -0.130 63.209 63.200 0.231 0.000 0.833 376 S HN 0.074 nan 8.310 nan 0.000 0.466 377 V N 1.732 121.694 119.914 0.080 0.000 2.332 377 V HA -0.153 3.960 4.120 -0.012 0.000 0.248 377 V C 2.507 178.675 176.094 0.124 0.000 1.055 377 V CA 1.943 64.303 62.300 0.099 0.000 1.038 377 V CB -0.733 31.165 31.823 0.124 0.000 0.651 377 V HN 0.434 nan 8.190 nan 0.000 0.450 378 V N -1.285 118.630 119.914 0.002 0.000 2.295 378 V HA -0.263 3.850 4.120 -0.012 0.000 0.246 378 V C 2.242 178.325 176.094 -0.019 0.000 1.049 378 V CA 2.003 64.263 62.300 -0.066 0.000 1.024 378 V CB -0.782 30.899 31.823 -0.236 0.000 0.648 378 V HN 0.504 nan 8.190 nan 0.000 0.447 379 Y N 0.595 120.885 120.300 -0.016 0.000 2.207 379 Y HA -0.208 4.335 4.550 -0.012 0.000 0.287 379 Y C 2.553 178.477 175.900 0.039 0.000 1.156 379 Y CA 1.691 59.710 58.100 -0.135 0.000 1.182 379 Y CB -0.611 37.556 38.460 -0.488 0.000 0.979 379 Y HN 0.343 nan 8.280 nan 0.000 0.521 380 E N -0.709 119.688 120.200 0.328 0.000 2.152 380 E HA -0.121 4.222 4.350 -0.012 0.000 0.192 380 E C 2.168 178.949 176.600 0.302 0.000 0.983 380 E CA 1.210 57.739 56.400 0.216 0.000 0.818 380 E CB -0.473 29.054 29.700 -0.289 0.000 0.758 380 E HN 0.384 nan 8.360 nan 0.000 0.467 381 C N 0.040 119.577 119.300 0.394 0.000 2.429 381 C HA -0.068 4.385 4.460 -0.012 0.000 0.277 381 C C 2.548 177.708 174.990 0.284 0.000 1.262 381 C CA 0.688 59.959 59.018 0.422 0.000 1.733 381 C CB -1.089 26.815 27.740 0.273 0.000 2.010 381 C HN 0.452 nan 8.230 nan 0.000 0.483 382 L N 0.239 121.573 121.223 0.185 0.000 2.093 382 L HA -0.117 4.216 4.340 -0.012 0.000 0.208 382 L C 2.885 179.885 176.870 0.217 0.000 1.085 382 L CA 1.383 56.309 54.840 0.144 0.000 0.755 382 L CB -0.737 41.345 42.059 0.039 0.000 0.904 382 L HN 0.351 nan 8.230 nan 0.000 0.435 383 R N -0.008 120.625 120.500 0.220 0.000 2.062 383 R HA -0.196 4.137 4.340 -0.012 0.000 0.231 383 R C 2.422 178.792 176.300 0.117 0.000 1.136 383 R CA 1.654 57.843 56.100 0.149 0.000 0.948 383 R CB -0.388 29.984 30.300 0.119 0.000 0.845 383 R HN 0.207 nan 8.270 nan 0.000 0.430 384 F N 0.917 120.910 119.950 0.072 0.000 2.234 384 F HA -0.055 4.465 4.527 -0.012 0.000 0.299 384 F C 0.584 176.434 175.800 0.083 0.000 1.087 384 F CA 1.335 59.388 58.000 0.087 0.000 1.340 384 F CB 0.316 39.468 39.000 0.253 0.000 1.031 384 F HN 0.071 nan 8.300 nan 0.000 0.500 385 E N 0.237 120.568 120.200 0.218 0.000 3.544 385 E HA 0.237 4.580 4.350 -0.012 0.000 0.264 385 E C -2.588 174.086 176.600 0.122 0.000 1.225 385 E CA -2.265 54.220 56.400 0.141 0.000 1.045 385 E CB 0.593 30.459 29.700 0.278 0.000 1.338 385 E HN -0.045 nan 8.360 nan 0.000 0.395 386 P HA -0.007 nan 4.420 nan 0.000 0.262 386 P C -2.170 175.206 177.300 0.128 0.000 1.182 386 P CA -0.843 62.335 63.100 0.129 0.000 0.761 386 P CB 0.579 32.322 31.700 0.071 0.000 0.795 387 P HA -0.083 nan 4.420 nan 0.000 0.217 387 P C -0.097 177.297 177.300 0.157 0.000 1.150 387 P CA 1.169 64.356 63.100 0.144 0.000 0.832 387 P CB 0.242 32.024 31.700 0.137 0.000 0.787 388 V N 0.664 120.698 119.914 0.199 0.000 2.357 388 V HA 0.157 4.270 4.120 -0.012 0.000 0.284 388 V C 1.479 177.670 176.094 0.162 0.000 1.018 388 V CA 0.138 62.551 62.300 0.189 0.000 0.841 388 V CB 0.794 32.748 31.823 0.218 0.000 0.991 388 V HN 0.129 nan 8.190 nan 0.000 0.437 389 T N 1.234 115.877 114.554 0.148 0.000 3.051 389 T HA 0.257 4.600 4.350 -0.012 0.000 0.255 389 T C 0.740 175.508 174.700 0.113 0.000 1.085 389 T CA 0.604 62.737 62.100 0.055 0.000 1.109 389 T CB 0.337 69.219 68.868 0.023 0.000 0.921 389 T HN 0.726 nan 8.240 nan 0.000 0.488 390 A N 1.446 124.402 122.820 0.226 0.000 2.273 390 A HA 0.729 5.042 4.320 -0.012 0.000 0.320 390 A C -0.643 177.036 177.584 0.159 0.000 1.358 390 A CA -0.698 51.496 52.037 0.261 0.000 0.910 390 A CB 0.608 19.942 19.000 0.558 0.000 1.159 390 A HN 0.405 nan 8.150 nan 0.000 0.526 391 Q N 0.972 120.704 119.800 -0.114 0.000 2.333 391 Q HA 0.628 4.961 4.340 -0.012 0.000 0.267 391 Q C -1.602 174.231 176.000 -0.279 0.000 1.012 391 Q CA -0.011 55.749 55.803 -0.072 0.000 0.824 391 Q CB 1.966 30.662 28.738 -0.071 0.000 1.290 391 Q HN 0.728 nan 8.270 nan 0.000 0.449 392 Y N -0.213 120.070 120.300 -0.029 0.000 2.524 392 Y HA 0.881 5.424 4.550 -0.012 0.000 0.344 392 Y C 0.530 176.406 175.900 -0.040 0.000 1.012 392 Y CA -0.999 57.101 58.100 0.001 0.000 1.068 392 Y CB 2.705 41.216 38.460 0.084 0.000 1.249 392 Y HN 0.657 nan 8.280 nan 0.000 0.468 393 G N 1.710 110.572 108.800 0.103 0.000 2.766 393 G HA2 0.470 4.423 3.960 -0.012 0.000 0.297 393 G HA3 0.470 4.423 3.960 -0.012 0.000 0.297 393 G C -2.173 172.751 174.900 0.040 0.000 1.431 393 G CA -1.044 44.082 45.100 0.042 0.000 1.042 393 G HN 0.546 nan 8.290 nan 0.000 0.542 394 R N 1.704 122.227 120.500 0.037 0.000 2.229 394 R HA 0.614 4.947 4.340 -0.012 0.000 0.328 394 R C 0.588 176.892 176.300 0.007 0.000 1.009 394 R CA -0.432 55.685 56.100 0.028 0.000 0.864 394 R CB 0.984 31.301 30.300 0.028 0.000 1.085 394 R HN 0.712 nan 8.270 nan 0.000 0.453 395 A N 4.426 127.247 122.820 0.002 0.000 2.545 395 A HA 0.028 4.341 4.320 -0.012 0.000 0.253 395 A C 0.662 178.246 177.584 -0.001 0.000 1.074 395 A CA 0.209 52.242 52.037 -0.005 0.000 0.760 395 A CB 0.266 19.264 19.000 -0.004 0.000 1.005 395 A HN 0.986 nan 8.150 nan 0.000 0.506 396 K N 1.096 121.494 120.400 -0.004 0.000 2.103 396 K HA -0.080 4.233 4.320 -0.012 0.000 0.204 396 K C 0.616 177.215 176.600 -0.001 0.000 1.052 396 K CA 1.698 57.983 56.287 -0.003 0.000 0.945 396 K CB -0.037 32.460 32.500 -0.005 0.000 0.722 396 K HN 0.892 nan 8.250 nan 0.000 0.443 397 K N -0.329 120.070 120.400 -0.001 0.000 2.430 397 K HA 0.273 4.586 4.320 -0.012 0.000 0.268 397 K C -1.486 175.116 176.600 0.002 0.000 1.043 397 K CA -1.027 55.261 56.287 0.001 0.000 0.899 397 K CB 0.818 33.318 32.500 0.000 0.000 1.472 397 K HN -0.328 nan 8.250 nan 0.000 0.451 398 D N 0.982 121.385 120.400 0.004 0.000 2.425 398 D HA 0.249 4.882 4.640 -0.012 0.000 0.247 398 D C -0.575 175.729 176.300 0.006 0.000 1.147 398 D CA 0.266 54.271 54.000 0.007 0.000 0.879 398 D CB 0.381 41.186 40.800 0.008 0.000 1.179 398 D HN 0.327 nan 8.370 nan 0.000 0.456 399 L N 1.312 122.541 121.223 0.009 0.000 2.370 399 L HA 0.524 4.857 4.340 -0.012 0.000 0.266 399 L C -0.642 176.238 176.870 0.017 0.000 1.002 399 L CA -1.257 53.587 54.840 0.007 0.000 0.818 399 L CB 2.136 44.194 42.059 -0.001 0.000 1.325 399 L HN 0.002 nan 8.230 nan 0.000 0.418 400 V N 3.396 123.318 119.914 0.014 0.000 2.328 400 V HA 0.396 4.509 4.120 -0.012 0.000 0.278 400 V C 0.060 176.170 176.094 0.026 0.000 1.021 400 V CA -0.273 62.040 62.300 0.022 0.000 0.838 400 V CB 1.327 33.154 31.823 0.005 0.000 0.999 400 V HN 0.463 nan 8.190 nan 0.000 0.447 401 I N 4.557 125.163 120.570 0.060 0.000 2.315 401 I HA 0.347 4.510 4.170 -0.012 0.000 0.291 401 I C 0.464 176.646 176.117 0.108 0.000 1.006 401 I CA -0.266 61.071 61.300 0.062 0.000 1.265 401 I CB 1.049 39.079 38.000 0.050 0.000 1.387 401 I HN 0.601 nan 8.210 nan 0.000 0.475 402 E N 4.672 124.901 120.200 0.048 0.000 2.249 402 E HA 0.326 4.668 4.350 -0.012 0.000 0.280 402 E C -0.522 176.100 176.600 0.036 0.000 1.016 402 E CA -0.248 56.173 56.400 0.035 0.000 0.830 402 E CB 2.077 31.772 29.700 -0.008 0.000 1.081 402 E HN 0.512 nan 8.360 nan 0.000 0.395 403 S N 0.573 116.322 115.700 0.082 0.000 2.713 403 S HA 0.173 4.635 4.470 -0.012 0.000 0.296 403 S C 1.025 175.585 174.600 -0.066 0.000 1.114 403 S CA -0.574 57.637 58.200 0.017 0.000 0.997 403 S CB 0.526 63.866 63.200 0.233 0.000 1.249 403 S HN 0.577 nan 8.310 nan 0.000 0.534 404 H N 0.870 119.991 119.070 0.084 0.000 2.389 404 H HA 0.038 4.586 4.556 -0.012 0.000 0.299 404 H C 0.403 175.754 175.328 0.039 0.000 1.081 404 H CA 1.474 57.551 56.048 0.049 0.000 1.345 404 H CB 0.127 29.914 29.762 0.041 0.000 1.393 404 H HN 0.532 nan 8.280 nan 0.000 0.520 405 D N -0.769 119.729 120.400 0.162 0.000 2.500 405 D HA 0.398 5.031 4.640 -0.012 0.000 0.217 405 D C 0.342 176.649 176.300 0.011 0.000 1.159 405 D CA 0.194 54.245 54.000 0.085 0.000 0.828 405 D CB 1.353 42.210 40.800 0.094 0.000 1.039 405 D HN 0.200 nan 8.370 nan 0.000 0.512 406 A N 0.401 123.206 122.820 -0.024 0.000 2.610 406 A HA 0.756 5.069 4.320 -0.012 0.000 0.291 406 A C -1.577 175.807 177.584 -0.334 0.000 1.086 406 A CA -0.476 51.419 52.037 -0.237 0.000 0.677 406 A CB 1.583 20.340 19.000 -0.405 0.000 1.278 406 A HN 0.041 nan 8.150 nan 0.000 0.414 407 A N -0.065 122.460 122.820 -0.492 0.000 2.356 407 A HA 0.943 5.256 4.320 -0.012 0.000 0.323 407 A C -1.347 175.884 177.584 -0.587 0.000 1.119 407 A CA -0.421 51.410 52.037 -0.344 0.000 0.790 407 A CB 0.714 19.624 19.000 -0.150 0.000 1.273 407 A HN 1.025 nan 8.150 nan 0.000 0.452 408 F N 0.372 120.313 119.950 -0.016 0.000 2.569 408 F HA 0.431 4.951 4.527 -0.012 0.000 0.312 408 F C 0.202 175.992 175.800 -0.017 0.000 1.109 408 F CA -0.456 57.535 58.000 -0.015 0.000 0.919 408 F CB 2.536 41.526 39.000 -0.016 0.000 1.211 408 F HN 0.421 nan 8.300 nan 0.000 0.446 409 K N 3.075 123.567 120.400 0.154 0.000 2.234 409 K HA 0.640 4.953 4.320 -0.012 0.000 0.277 409 K C -0.815 175.834 176.600 0.082 0.000 1.038 409 K CA -0.753 55.585 56.287 0.085 0.000 0.888 409 K CB 1.952 34.479 32.500 0.045 0.000 1.091 409 K HN 0.506 nan 8.250 nan 0.000 0.467 410 V N -0.043 119.905 119.914 0.057 0.000 2.667 410 V HA 0.496 4.608 4.120 -0.012 0.000 0.308 410 V C -0.346 175.765 176.094 0.028 0.000 1.048 410 V CA -1.037 61.287 62.300 0.040 0.000 0.928 410 V CB 1.654 33.492 31.823 0.025 0.000 1.004 410 V HN 0.553 nan 8.190 nan 0.000 0.444 411 K N 2.484 122.900 120.400 0.027 0.000 2.118 411 K HA 0.656 4.969 4.320 -0.012 0.000 0.264 411 K C 0.352 176.961 176.600 0.015 0.000 1.000 411 K CA 0.008 56.307 56.287 0.020 0.000 0.929 411 K CB 1.823 34.336 32.500 0.022 0.000 1.021 411 K HN 1.139 nan 8.250 nan 0.000 0.463 412 A N 0.648 123.474 122.820 0.010 0.000 2.567 412 A HA 0.296 4.609 4.320 -0.012 0.000 0.240 412 A C 1.170 178.758 177.584 0.008 0.000 1.053 412 A CA 1.283 53.325 52.037 0.007 0.000 0.755 412 A CB -0.728 18.275 19.000 0.005 0.000 0.978 412 A HN 0.936 nan 8.150 nan 0.000 0.507 413 G N 1.518 110.323 108.800 0.007 0.000 2.213 413 G HA2 -0.194 3.759 3.960 -0.012 0.000 0.236 413 G HA3 -0.194 3.759 3.960 -0.012 0.000 0.236 413 G C 0.070 174.976 174.900 0.011 0.000 0.991 413 G CA 0.310 45.414 45.100 0.007 0.000 0.629 413 G HN 0.877 nan 8.290 nan 0.000 0.517 414 E N 0.278 120.487 120.200 0.016 0.000 2.360 414 E HA 0.397 4.740 4.350 -0.012 0.000 0.269 414 E C 0.406 177.024 176.600 0.031 0.000 1.022 414 E CA -0.347 56.067 56.400 0.024 0.000 0.887 414 E CB 0.709 30.428 29.700 0.032 0.000 0.990 414 E HN 0.268 nan 8.360 nan 0.000 0.426 415 M N 4.302 123.929 119.600 0.046 0.000 2.184 415 M HA 0.159 4.632 4.480 -0.012 0.000 0.351 415 M C -1.300 175.051 176.300 0.085 0.000 1.395 415 M CA 0.247 55.597 55.300 0.085 0.000 1.117 415 M CB 0.075 32.750 32.600 0.125 0.000 1.708 415 M HN 0.366 nan 8.290 nan 0.000 0.468 416 L N 5.880 127.135 121.223 0.053 0.000 2.343 416 L HA 0.515 4.847 4.340 -0.012 0.000 0.275 416 L C -1.056 175.796 176.870 -0.030 0.000 1.056 416 L CA -0.850 53.980 54.840 -0.017 0.000 0.804 416 L CB 1.096 43.096 42.059 -0.099 0.000 1.203 416 L HN 0.697 nan 8.230 nan 0.000 0.440 417 Y N 0.992 121.123 120.300 -0.281 0.000 2.470 417 Y HA 0.698 5.241 4.550 -0.012 0.000 0.341 417 Y C -0.422 175.215 175.900 -0.438 0.000 1.021 417 Y CA -0.711 57.092 58.100 -0.495 0.000 1.025 417 Y CB 2.126 40.267 38.460 -0.530 0.000 1.266 417 Y HN 0.518 nan 8.280 nan 0.000 0.448 418 G N 3.675 111.677 108.800 -1.329 0.000 2.495 418 G HA2 0.370 4.323 3.960 -0.012 0.000 0.318 418 G HA3 0.370 4.323 3.960 -0.012 0.000 0.318 418 G C -2.529 171.793 174.900 -0.965 0.000 1.257 418 G CA -0.721 43.799 45.100 -0.966 0.000 0.962 418 G HN 0.644 nan 8.290 nan 0.000 0.483 419 Y N 1.831 121.731 120.300 -0.667 0.000 2.504 419 Y HA 0.251 4.793 4.550 -0.012 0.000 0.339 419 Y C 1.601 177.410 175.900 -0.152 0.000 0.974 419 Y CA -0.570 57.280 58.100 -0.417 0.000 1.232 419 Y CB 1.404 39.474 38.460 -0.649 0.000 1.108 419 Y HN 0.708 nan 8.280 nan 0.000 0.509 420 Q N 5.585 125.185 119.800 -0.334 0.000 2.112 420 Q HA -0.143 4.189 4.340 -0.012 0.000 0.206 420 Q C -0.881 174.811 176.000 -0.512 0.000 0.987 420 Q CA 1.948 57.444 55.803 -0.512 0.000 0.858 420 Q CB -0.508 28.059 28.738 -0.285 0.000 0.905 420 Q HN 0.547 nan 8.270 nan 0.000 0.420 421 P HA -0.147 nan 4.420 nan 0.000 0.219 421 P C 0.815 177.986 177.300 -0.216 0.000 1.146 421 P CA 1.114 63.981 63.100 -0.388 0.000 0.808 421 P CB -0.062 31.370 31.700 -0.446 0.000 0.779 422 L N -1.625 119.514 121.223 -0.140 0.000 2.313 422 L HA -0.013 4.319 4.340 -0.012 0.000 0.214 422 L C 2.340 179.187 176.870 -0.038 0.000 1.119 422 L CA 0.969 55.816 54.840 0.012 0.000 0.809 422 L CB -0.751 41.401 42.059 0.154 0.000 0.933 422 L HN -0.037 nan 8.230 nan 0.000 0.449 423 A N -0.127 122.583 122.820 -0.183 0.000 1.935 423 A HA -0.121 4.191 4.320 -0.012 0.000 0.214 423 A C 2.336 179.893 177.584 -0.045 0.000 1.178 423 A CA 1.685 53.609 52.037 -0.188 0.000 0.640 423 A CB -0.557 18.082 19.000 -0.601 0.000 0.825 423 A HN 0.441 nan 8.150 nan 0.000 0.447 424 T N -3.615 110.892 114.554 -0.078 0.000 3.057 424 T HA 0.140 4.483 4.350 -0.012 0.000 0.254 424 T C 1.312 176.013 174.700 0.001 0.000 1.094 424 T CA 0.280 62.418 62.100 0.063 0.000 1.088 424 T CB -0.094 68.764 68.868 -0.018 0.000 0.934 424 T HN 0.362 nan 8.240 nan 0.000 0.497 425 R N 1.550 122.034 120.500 -0.026 0.000 2.609 425 R HA 0.214 4.547 4.340 -0.012 0.000 0.326 425 R C -0.442 175.909 176.300 0.084 0.000 1.090 425 R CA -0.320 55.766 56.100 -0.023 0.000 1.072 425 R CB 0.096 30.323 30.300 -0.122 0.000 1.330 425 R HN 0.301 nan 8.270 nan 0.000 0.572 426 D N 2.467 122.967 120.400 0.166 0.000 2.346 426 D HA 0.020 4.653 4.640 -0.012 0.000 0.260 426 D C -1.325 175.039 176.300 0.107 0.000 1.252 426 D CA -2.077 52.000 54.000 0.128 0.000 0.895 426 D CB 1.372 42.259 40.800 0.145 0.000 1.097 426 D HN 0.045 nan 8.370 nan 0.000 0.489 427 P HA -0.077 nan 4.420 nan 0.000 0.234 427 P C 0.447 177.718 177.300 -0.049 0.000 1.167 427 P CA 0.657 63.772 63.100 0.025 0.000 0.763 427 P CB 0.285 31.992 31.700 0.013 0.000 0.835 428 K N -0.826 119.485 120.400 -0.148 0.000 2.404 428 K HA 0.237 4.550 4.320 -0.012 0.000 0.194 428 K C 1.544 178.010 176.600 -0.223 0.000 1.023 428 K CA 0.227 56.354 56.287 -0.266 0.000 1.094 428 K CB 0.348 32.472 32.500 -0.625 0.000 0.841 428 K HN 0.262 nan 8.250 nan 0.000 0.523 429 I N -0.916 119.542 120.570 -0.186 0.000 4.033 429 I HA 0.109 4.272 4.170 -0.012 0.000 0.296 429 I C -0.181 175.679 176.117 -0.429 0.000 1.210 429 I CA 0.123 61.201 61.300 -0.369 0.000 1.341 429 I CB 0.652 38.333 38.000 -0.532 0.000 1.369 429 I HN -0.120 nan 8.210 nan 0.000 0.453 430 F N 2.259 122.160 119.950 -0.083 0.000 2.482 430 F HA 0.267 4.786 4.527 -0.012 0.000 0.331 430 F C -0.009 175.760 175.800 -0.052 0.000 1.115 430 F CA -1.458 56.507 58.000 -0.057 0.000 0.955 430 F CB 0.934 39.918 39.000 -0.027 0.000 1.136 430 F HN -0.007 nan 8.300 nan 0.000 0.452 431 D N 1.133 121.615 120.400 0.135 0.000 2.357 431 D HA 0.225 4.858 4.640 -0.012 0.000 0.242 431 D C 0.032 176.375 176.300 0.072 0.000 1.153 431 D CA -0.467 53.573 54.000 0.067 0.000 0.918 431 D CB 0.440 41.253 40.800 0.022 0.000 1.181 431 D HN 0.603 nan 8.370 nan 0.000 0.435 432 R N 0.054 120.581 120.500 0.046 0.000 3.405 432 R HA -0.203 4.130 4.340 -0.012 0.000 0.258 432 R C 1.043 177.384 176.300 0.068 0.000 1.030 432 R CA 0.549 56.675 56.100 0.044 0.000 0.691 432 R CB -1.921 28.389 30.300 0.017 0.000 1.093 432 R HN 0.576 nan 8.270 nan 0.000 0.448 433 A N 0.142 123.012 122.820 0.083 0.000 2.019 433 A HA -0.164 4.149 4.320 -0.012 0.000 0.219 433 A C 1.422 179.060 177.584 0.090 0.000 1.164 433 A CA 1.554 53.640 52.037 0.082 0.000 0.644 433 A CB 0.052 19.114 19.000 0.103 0.000 0.805 433 A HN 0.366 nan 8.150 nan 0.000 0.449 434 D N -0.741 119.737 120.400 0.131 0.000 2.363 434 D HA 0.095 4.728 4.640 -0.012 0.000 0.214 434 D C 0.188 176.753 176.300 0.442 0.000 1.093 434 D CA 0.058 54.184 54.000 0.210 0.000 0.837 434 D CB 0.257 41.129 40.800 0.121 0.000 0.948 434 D HN 0.655 nan 8.370 nan 0.000 0.507 435 E N 0.507 120.891 120.200 0.306 0.000 2.197 435 E HA 0.127 4.470 4.350 -0.012 0.000 0.281 435 E C -0.860 175.811 176.600 0.118 0.000 0.995 435 E CA -0.665 55.854 56.400 0.199 0.000 0.808 435 E CB 1.010 30.756 29.700 0.076 0.000 1.093 435 E HN -0.156 nan 8.360 nan 0.000 0.394 436 F N 5.370 125.106 119.950 -0.357 0.000 2.466 436 F HA 0.184 4.703 4.527 -0.012 0.000 0.363 436 F C -0.905 174.767 175.800 -0.214 0.000 1.109 436 F CA -0.223 57.480 58.000 -0.495 0.000 1.161 436 F CB 0.465 38.995 39.000 -0.785 0.000 1.117 436 F HN 0.134 nan 8.300 nan 0.000 0.539 437 V N 9.913 129.507 119.914 -0.533 0.000 2.304 437 V HA 0.194 4.307 4.120 -0.012 0.000 0.278 437 V C -1.706 174.098 176.094 -0.482 0.000 1.018 437 V CA -1.310 60.775 62.300 -0.360 0.000 0.814 437 V CB 1.214 32.897 31.823 -0.234 0.000 1.021 437 V HN 0.619 nan 8.190 nan 0.000 0.440 438 P HA -0.166 nan 4.420 nan 0.000 0.218 438 P C 1.152 178.369 177.300 -0.138 0.000 1.148 438 P CA 1.059 64.007 63.100 -0.254 0.000 0.822 438 P CB 0.295 31.975 31.700 -0.034 0.000 0.784 439 E N -0.429 119.699 120.200 -0.121 0.000 2.444 439 E HA -0.019 4.323 4.350 -0.012 0.000 0.191 439 E C 1.717 178.260 176.600 -0.095 0.000 1.041 439 E CA -0.108 56.253 56.400 -0.066 0.000 0.883 439 E CB -0.536 29.131 29.700 -0.054 0.000 1.024 439 E HN 0.175 nan 8.360 nan 0.000 0.470 440 R N 0.313 120.692 120.500 -0.202 0.000 2.103 440 R HA -0.125 4.207 4.340 -0.012 0.000 0.242 440 R C 0.646 176.687 176.300 -0.433 0.000 1.142 440 R CA 1.738 57.596 56.100 -0.403 0.000 0.960 440 R CB -0.150 29.732 30.300 -0.698 0.000 0.858 440 R HN 0.142 nan 8.270 nan 0.000 0.439 441 F N -0.202 119.781 119.950 0.056 0.000 2.641 441 F HA 0.224 4.744 4.527 -0.012 0.000 0.302 441 F C 0.023 175.876 175.800 0.088 0.000 1.098 441 F CA -0.451 57.605 58.000 0.095 0.000 1.318 441 F CB 0.676 39.771 39.000 0.158 0.000 1.035 441 F HN -0.252 nan 8.300 nan 0.000 0.551 442 V N 1.008 121.016 119.914 0.156 0.000 2.555 442 V HA 0.577 4.690 4.120 -0.012 0.000 0.286 442 V C 0.741 176.883 176.094 0.079 0.000 1.044 442 V CA 0.060 62.425 62.300 0.108 0.000 1.026 442 V CB 0.289 32.145 31.823 0.055 0.000 0.981 442 V HN 0.560 nan 8.190 nan 0.000 0.480 443 G N 3.933 112.781 108.800 0.079 0.000 2.746 443 G HA2 -0.172 3.780 3.960 -0.012 0.000 0.685 443 G HA3 -0.172 3.780 3.960 -0.012 0.000 0.685 443 G C 0.427 175.365 174.900 0.064 0.000 1.350 443 G CA 0.250 45.384 45.100 0.057 0.000 0.837 443 G HN 0.791 nan 8.290 nan 0.000 0.564 444 E N -0.489 119.739 120.200 0.047 0.000 2.130 444 E HA -0.205 4.138 4.350 -0.012 0.000 0.196 444 E C 2.091 178.720 176.600 0.047 0.000 0.998 444 E CA 1.978 58.404 56.400 0.044 0.000 0.806 444 E CB 0.025 29.743 29.700 0.030 0.000 0.738 444 E HN 0.487 nan 8.360 nan 0.000 0.459 445 E N -0.905 119.320 120.200 0.041 0.000 2.122 445 E HA -0.002 4.340 4.350 -0.012 0.000 0.190 445 E C 1.764 178.395 176.600 0.051 0.000 0.977 445 E CA 1.077 57.498 56.400 0.035 0.000 0.820 445 E CB -0.307 29.403 29.700 0.018 0.000 0.770 445 E HN 0.317 nan 8.360 nan 0.000 0.462 446 G N 0.331 109.168 108.800 0.061 0.000 2.422 446 G HA2 -0.246 3.707 3.960 -0.012 0.000 0.218 446 G HA3 -0.246 3.707 3.960 -0.012 0.000 0.218 446 G C 1.318 176.359 174.900 0.235 0.000 1.140 446 G CA 0.615 45.768 45.100 0.087 0.000 0.775 446 G HN 0.271 nan 8.290 nan 0.000 0.545 447 E N 0.302 120.613 120.200 0.186 0.000 2.268 447 E HA -0.071 4.271 4.350 -0.012 0.000 0.195 447 E C 2.396 179.061 176.600 0.109 0.000 0.995 447 E CA 0.602 57.099 56.400 0.161 0.000 0.836 447 E CB -0.002 29.760 29.700 0.104 0.000 0.763 447 E HN 0.414 nan 8.360 nan 0.000 0.491 448 K N 0.469 120.927 120.400 0.097 0.000 2.148 448 K HA -0.085 4.228 4.320 -0.012 0.000 0.204 448 K C 1.957 178.606 176.600 0.081 0.000 1.050 448 K CA 0.764 57.087 56.287 0.059 0.000 0.942 448 K CB -0.042 32.486 32.500 0.046 0.000 0.724 448 K HN 0.140 nan 8.250 nan 0.000 0.446 449 L N 1.115 122.449 121.223 0.186 0.000 2.456 449 L HA -0.122 4.211 4.340 -0.012 0.000 0.224 449 L C 1.983 179.077 176.870 0.374 0.000 1.148 449 L CA 0.484 55.504 54.840 0.300 0.000 0.825 449 L CB -0.424 41.853 42.059 0.363 0.000 0.937 449 L HN 0.193 nan 8.230 nan 0.000 0.450 450 L N 0.190 121.515 121.223 0.170 0.000 2.127 450 L HA -0.204 4.129 4.340 -0.012 0.000 0.211 450 L C 2.739 179.544 176.870 -0.109 0.000 1.089 450 L CA 1.216 55.985 54.840 -0.118 0.000 0.757 450 L CB -0.544 41.310 42.059 -0.341 0.000 0.899 450 L HN 0.425 nan 8.230 nan 0.000 0.434 451 R N -0.616 119.788 120.500 -0.159 0.000 2.341 451 R HA -0.166 4.167 4.340 -0.012 0.000 0.213 451 R C 0.953 177.066 176.300 -0.311 0.000 1.082 451 R CA 1.420 57.362 56.100 -0.263 0.000 1.017 451 R CB -0.597 29.507 30.300 -0.327 0.000 0.860 451 R HN 0.475 nan 8.270 nan 0.000 0.473 452 H N -0.549 118.573 119.070 0.087 0.000 2.594 452 H HA 0.280 4.829 4.556 -0.012 0.000 0.279 452 H C -0.597 174.906 175.328 0.293 0.000 1.042 452 H CA -0.481 55.659 56.048 0.154 0.000 1.177 452 H CB 1.116 30.873 29.762 -0.009 0.000 1.524 452 H HN -0.086 nan 8.280 nan 0.000 0.537 453 V N 2.380 122.450 119.914 0.260 0.000 2.383 453 V HA 0.094 4.206 4.120 -0.012 0.000 0.275 453 V C 0.469 176.618 176.094 0.093 0.000 1.036 453 V CA 0.031 62.443 62.300 0.188 0.000 0.889 453 V CB 1.268 33.107 31.823 0.027 0.000 0.985 453 V HN 0.449 nan 8.190 nan 0.000 0.459 454 L N 4.817 126.105 121.223 0.108 0.000 3.069 454 L HA 0.130 4.463 4.340 -0.012 0.000 0.271 454 L C 1.899 178.769 176.870 0.000 0.000 1.201 454 L CA -0.175 54.683 54.840 0.030 0.000 1.015 454 L CB -0.018 42.132 42.059 0.151 0.000 1.371 454 L HN 0.876 nan 8.230 nan 0.000 0.574 455 W N 1.206 122.543 121.300 0.063 0.000 2.308 455 W HA -0.232 4.421 4.660 -0.013 0.000 0.301 455 W C 1.428 178.018 176.519 0.118 0.000 1.220 455 W CA 1.416 58.815 57.345 0.090 0.000 1.240 455 W CB -1.006 28.514 29.460 0.101 0.000 1.142 455 W HN 0.388 nan 8.180 nan 0.000 0.521 456 S N 0.783 115.809 115.700 -1.122 0.000 2.634 456 S HA 0.044 4.506 4.470 -0.012 0.000 0.221 456 S C 0.617 174.932 174.600 -0.474 0.000 0.952 456 S CA 0.361 57.816 58.200 -1.241 0.000 0.930 456 S CB -1.063 61.128 63.200 -1.682 0.000 0.780 456 S HN 0.374 nan 8.310 nan 0.000 0.498 457 N N 0.418 118.987 118.700 -0.218 0.000 2.756 457 N HA -0.086 4.647 4.740 -0.012 0.000 0.248 457 N C -0.128 175.068 175.510 -0.524 0.000 1.062 457 N CA 1.087 54.121 53.050 -0.028 0.000 0.696 457 N CB -1.337 37.219 38.487 0.115 0.000 0.946 457 N HN 1.031 nan 8.380 nan 0.000 0.548 458 G N -1.411 106.794 108.800 -0.990 0.000 2.387 458 G HA2 0.427 4.380 3.960 -0.012 0.000 0.294 458 G HA3 0.427 4.380 3.960 -0.012 0.000 0.294 458 G C -3.341 171.063 174.900 -0.828 0.000 1.509 458 G CA -0.753 43.484 45.100 -1.439 0.000 0.806 458 G HN 0.065 nan 8.290 nan 0.000 0.546 459 P HA 0.183 nan 4.420 nan 0.000 0.265 459 P C 0.528 177.684 177.300 -0.240 0.000 1.193 459 P CA 0.014 62.960 63.100 -0.256 0.000 0.765 459 P CB 1.194 32.798 31.700 -0.160 0.000 0.823 460 E N 2.085 122.175 120.200 -0.182 0.000 2.267 460 E HA -0.167 4.176 4.350 -0.012 0.000 0.197 460 E C 1.199 177.730 176.600 -0.115 0.000 0.998 460 E CA 1.815 58.130 56.400 -0.141 0.000 0.830 460 E CB -0.750 28.855 29.700 -0.158 0.000 0.751 460 E HN 0.503 nan 8.360 nan 0.000 0.491 461 T N -2.629 111.849 114.554 -0.127 0.000 3.148 461 T HA 0.120 4.462 4.350 -0.012 0.000 0.253 461 T C 0.610 175.265 174.700 -0.074 0.000 1.134 461 T CA 0.017 62.062 62.100 -0.091 0.000 1.051 461 T CB 0.074 68.885 68.868 -0.094 0.000 0.959 461 T HN 0.013 nan 8.240 nan 0.000 0.525 462 E N 0.996 121.136 120.200 -0.098 0.000 2.232 462 E HA 0.490 4.833 4.350 -0.012 0.000 0.264 462 E C -0.822 175.731 176.600 -0.079 0.000 0.973 462 E CA -0.805 55.542 56.400 -0.088 0.000 0.849 462 E CB 1.590 31.222 29.700 -0.113 0.000 1.198 462 E HN 0.134 nan 8.360 nan 0.000 0.407 463 T N 2.542 117.061 114.554 -0.058 0.000 2.823 463 T HA 0.358 4.701 4.350 -0.012 0.000 0.279 463 T C -2.478 172.206 174.700 -0.026 0.000 0.998 463 T CA -1.719 60.354 62.100 -0.046 0.000 0.994 463 T CB 1.266 70.102 68.868 -0.055 0.000 0.960 463 T HN 0.251 nan 8.240 nan 0.000 0.448 464 P HA 0.221 nan 4.420 nan 0.000 0.268 464 P C -0.202 177.199 177.300 0.169 0.000 1.204 464 P CA -0.102 63.069 63.100 0.119 0.000 0.768 464 P CB 0.410 32.255 31.700 0.242 0.000 0.842 465 T N -2.284 112.411 114.554 0.235 0.000 2.864 465 T HA 0.316 4.659 4.350 -0.012 0.000 0.289 465 T C 1.159 176.061 174.700 0.335 0.000 1.082 465 T CA -0.445 61.813 62.100 0.265 0.000 1.009 465 T CB 0.879 69.824 68.868 0.128 0.000 1.234 465 T HN 0.127 nan 8.240 nan 0.000 0.526 466 V N -1.106 118.994 119.914 0.310 0.000 2.759 466 V HA 0.218 4.331 4.120 -0.012 0.000 0.256 466 V C 2.166 178.437 176.094 0.295 0.000 1.080 466 V CA 1.834 64.275 62.300 0.235 0.000 1.101 466 V CB -1.520 30.399 31.823 0.161 0.000 0.698 466 V HN 1.053 nan 8.190 nan 0.000 0.477 467 G N 1.444 110.359 108.800 0.192 0.000 2.683 467 G HA2 0.026 3.978 3.960 -0.012 0.000 0.213 467 G HA3 0.026 3.978 3.960 -0.012 0.000 0.213 467 G C 0.585 175.537 174.900 0.086 0.000 1.142 467 G CA 0.475 45.645 45.100 0.117 0.000 0.793 467 G HN 0.786 nan 8.290 nan 0.000 0.534 468 N N -1.202 117.575 118.700 0.130 0.000 2.741 468 N HA 0.388 5.120 4.740 -0.012 0.000 0.310 468 N C 0.163 175.749 175.510 0.128 0.000 1.295 468 N CA -0.879 52.225 53.050 0.091 0.000 0.893 468 N CB 0.872 39.401 38.487 0.069 0.000 1.247 468 N HN -0.303 nan 8.380 nan 0.000 0.596 469 K N -0.688 119.770 120.400 0.098 0.000 2.514 469 K HA 0.145 4.457 4.320 -0.012 0.000 0.207 469 K C -0.342 176.320 176.600 0.102 0.000 1.035 469 K CA -0.172 56.191 56.287 0.126 0.000 1.113 469 K CB -0.021 32.538 32.500 0.097 0.000 0.846 469 K HN 0.659 nan 8.250 nan 0.000 0.491 470 Q N 0.695 120.529 119.800 0.057 0.000 2.352 470 Q HA 0.026 4.359 4.340 -0.012 0.000 0.260 470 Q C -0.297 175.721 176.000 0.030 0.000 0.976 470 Q CA -0.098 55.691 55.803 -0.023 0.000 0.881 470 Q CB 0.935 29.619 28.738 -0.091 0.000 1.235 470 Q HN 0.277 nan 8.270 nan 0.000 0.419 471 C N 3.868 123.158 119.300 -0.016 0.000 2.298 471 C HA -0.018 4.435 4.460 -0.012 0.000 0.395 471 C C 1.672 176.746 174.990 0.140 0.000 1.526 471 C CA 0.476 59.535 59.018 0.069 0.000 1.458 471 C CB -1.174 26.575 27.740 0.015 0.000 2.506 471 C HN 0.935 nan 8.230 nan 0.000 0.604 472 A N 4.691 127.606 122.820 0.158 0.000 1.972 472 A HA 0.099 4.412 4.320 -0.012 0.000 0.219 472 A C 1.967 179.738 177.584 0.311 0.000 1.169 472 A CA 1.727 53.888 52.037 0.207 0.000 0.635 472 A CB -0.630 18.346 19.000 -0.040 0.000 0.810 472 A HN 1.455 nan 8.150 nan 0.000 0.446 473 G N -0.796 108.185 108.800 0.302 0.000 3.518 473 G HA2 0.189 4.142 3.960 -0.012 0.000 0.273 473 G HA3 0.189 4.142 3.960 -0.012 0.000 0.273 473 G C 1.005 176.213 174.900 0.515 0.000 1.199 473 G CA 0.475 45.806 45.100 0.384 0.000 0.899 473 G HN 0.564 nan 8.290 nan 0.000 0.533 474 K N 0.630 121.282 120.400 0.420 0.000 2.020 474 K HA -0.163 4.150 4.320 -0.012 0.000 0.212 474 K C 1.622 178.540 176.600 0.530 0.000 1.050 474 K CA 1.833 58.404 56.287 0.473 0.000 0.929 474 K CB -0.025 32.576 32.500 0.168 0.000 0.714 474 K HN 0.127 nan 8.250 nan 0.000 0.443 475 D N -0.127 120.491 120.400 0.364 0.000 2.144 475 D HA -0.158 4.475 4.640 -0.012 0.000 0.199 475 D C 1.717 178.204 176.300 0.312 0.000 0.984 475 D CA 0.887 55.064 54.000 0.295 0.000 0.834 475 D CB -0.269 40.657 40.800 0.211 0.000 0.955 475 D HN 0.244 nan 8.370 nan 0.000 0.465 476 F N 1.553 121.647 119.950 0.240 0.000 2.102 476 F HA -0.216 4.303 4.527 -0.012 0.000 0.298 476 F C 2.205 178.133 175.800 0.214 0.000 1.105 476 F CA 1.032 59.175 58.000 0.238 0.000 1.239 476 F CB -0.216 38.958 39.000 0.291 0.000 0.991 476 F HN -0.234 nan 8.300 nan 0.000 0.474 477 V N -0.170 119.982 119.914 0.397 0.000 2.255 477 V HA -0.328 3.785 4.120 -0.012 0.000 0.247 477 V C 2.395 178.455 176.094 -0.057 0.000 1.051 477 V CA 1.853 64.247 62.300 0.156 0.000 1.018 477 V CB -0.970 30.917 31.823 0.107 0.000 0.641 477 V HN 0.285 nan 8.190 nan 0.000 0.445 478 V N -0.272 119.650 119.914 0.013 0.000 2.332 478 V HA -0.260 3.852 4.120 -0.012 0.000 0.248 478 V C 2.377 178.388 176.094 -0.139 0.000 1.055 478 V CA 2.126 64.385 62.300 -0.069 0.000 1.038 478 V CB -0.664 31.209 31.823 0.082 0.000 0.651 478 V HN 0.518 nan 8.190 nan 0.000 0.450 479 L N 1.115 122.268 121.223 -0.116 0.000 1.970 479 L HA -0.156 4.177 4.340 -0.012 0.000 0.212 479 L C 2.547 179.177 176.870 -0.400 0.000 1.071 479 L CA 2.760 57.471 54.840 -0.216 0.000 0.751 479 L CB -0.682 41.284 42.059 -0.155 0.000 0.889 479 L HN 0.325 nan 8.230 nan 0.000 0.432 480 V N -2.440 117.199 119.914 -0.458 0.000 2.548 480 V HA -0.050 4.063 4.120 -0.012 0.000 0.249 480 V C 2.500 178.393 176.094 -0.335 0.000 1.055 480 V CA 1.317 63.292 62.300 -0.542 0.000 1.065 480 V CB -1.810 29.788 31.823 -0.375 0.000 0.681 480 V HN 0.470 nan 8.190 nan 0.000 0.462 481 A N 1.023 123.761 122.820 -0.137 0.000 1.877 481 A HA -0.182 4.130 4.320 -0.012 0.000 0.216 481 A C 2.413 179.864 177.584 -0.222 0.000 1.186 481 A CA 2.096 54.063 52.037 -0.116 0.000 0.620 481 A CB -0.617 18.334 19.000 -0.081 0.000 0.822 481 A HN 0.568 nan 8.150 nan 0.000 0.443 482 R N -0.533 119.805 120.500 -0.270 0.000 2.091 482 R HA -0.066 4.266 4.340 -0.012 0.000 0.238 482 R C 2.046 178.133 176.300 -0.356 0.000 1.136 482 R CA 1.562 57.498 56.100 -0.273 0.000 0.959 482 R CB -0.540 29.607 30.300 -0.256 0.000 0.856 482 R HN 0.521 nan 8.270 nan 0.000 0.437 483 L N -0.455 120.416 121.223 -0.586 0.000 2.131 483 L HA -0.175 4.158 4.340 -0.012 0.000 0.210 483 L C 2.248 178.769 176.870 -0.581 0.000 1.092 483 L CA 0.819 55.167 54.840 -0.820 0.000 0.759 483 L CB -0.416 40.707 42.059 -1.561 0.000 0.903 483 L HN 0.146 nan 8.230 nan 0.000 0.435 484 F N 0.601 120.152 119.950 -0.665 0.000 2.069 484 F HA -0.214 4.306 4.527 -0.012 0.000 0.298 484 F C 2.302 177.950 175.800 -0.254 0.000 1.113 484 F CA 1.678 59.479 58.000 -0.333 0.000 1.214 484 F CB -0.554 37.942 39.000 -0.841 0.000 0.978 484 F HN -0.252 nan 8.300 nan 0.000 0.474 485 V N 0.979 120.679 119.914 -0.357 0.000 2.287 485 V HA -0.336 3.777 4.120 -0.012 0.000 0.248 485 V C 2.542 178.529 176.094 -0.178 0.000 1.053 485 V CA 2.241 64.374 62.300 -0.277 0.000 1.027 485 V CB -0.775 31.009 31.823 -0.065 0.000 0.646 485 V HN 0.387 nan 8.190 nan 0.000 0.447 486 I N -0.304 120.168 120.570 -0.163 0.000 2.151 486 I HA -0.244 3.919 4.170 -0.012 0.000 0.243 486 I C 2.696 178.718 176.117 -0.159 0.000 1.080 486 I CA 1.551 62.775 61.300 -0.126 0.000 1.339 486 I CB -0.440 37.467 38.000 -0.156 0.000 1.039 486 I HN 0.316 nan 8.210 nan 0.000 0.409 487 E N 0.644 120.742 120.200 -0.170 0.000 2.077 487 E HA -0.168 4.175 4.350 -0.012 0.000 0.193 487 E C 2.294 178.604 176.600 -0.485 0.000 0.989 487 E CA 1.247 57.543 56.400 -0.175 0.000 0.800 487 E CB -0.218 29.549 29.700 0.113 0.000 0.746 487 E HN 0.544 nan 8.360 nan 0.000 0.452 488 I N -0.134 120.033 120.570 -0.672 0.000 2.127 488 I HA -0.260 3.903 4.170 -0.012 0.000 0.241 488 I C 1.939 177.592 176.117 -0.773 0.000 1.075 488 I CA 1.376 62.090 61.300 -0.977 0.000 1.334 488 I CB -0.323 36.943 38.000 -1.223 0.000 1.040 488 I HN -0.000 nan 8.210 nan 0.000 0.405 489 F N 0.695 120.494 119.950 -0.251 0.000 2.797 489 F HA 0.070 4.589 4.527 -0.012 0.000 0.302 489 F C 2.378 178.072 175.800 -0.177 0.000 1.130 489 F CA -0.074 57.828 58.000 -0.165 0.000 1.387 489 F CB -0.118 38.813 39.000 -0.114 0.000 1.107 489 F HN 0.050 nan 8.300 nan 0.000 0.577 490 R N 0.237 120.670 120.500 -0.111 0.000 2.276 490 R HA 0.102 4.434 4.340 -0.012 0.000 0.196 490 R C 1.712 177.869 176.300 -0.238 0.000 0.961 490 R CA 0.595 56.618 56.100 -0.129 0.000 1.024 490 R CB -0.180 30.057 30.300 -0.105 0.000 0.940 490 R HN 0.212 nan 8.270 nan 0.000 0.480 491 R N -0.609 119.625 120.500 -0.443 0.000 2.146 491 R HA 0.174 4.507 4.340 -0.012 0.000 0.206 491 R C -0.346 175.499 176.300 -0.758 0.000 1.049 491 R CA 0.572 56.226 56.100 -0.742 0.000 1.029 491 R CB 0.431 29.948 30.300 -1.306 0.000 0.949 491 R HN 0.087 nan 8.270 nan 0.000 0.471 492 Y N -0.202 119.978 120.300 -0.200 0.000 2.409 492 Y HA 0.203 4.745 4.550 -0.012 0.000 0.343 492 Y C 0.295 176.231 175.900 0.060 0.000 0.973 492 Y CA -1.362 56.668 58.100 -0.116 0.000 1.064 492 Y CB 1.640 39.974 38.460 -0.209 0.000 1.207 492 Y HN -0.151 nan 8.280 nan 0.000 0.452 493 D N 0.660 121.186 120.400 0.209 0.000 2.183 493 D HA -0.007 4.625 4.640 -0.012 0.000 0.203 493 D C 0.244 176.684 176.300 0.234 0.000 0.969 493 D CA 1.371 55.472 54.000 0.170 0.000 0.842 493 D CB 0.293 41.135 40.800 0.069 0.000 0.957 493 D HN 0.479 nan 8.370 nan 0.000 0.484 494 S N -1.288 114.549 115.700 0.229 0.000 2.636 494 S HA 0.627 5.089 4.470 -0.012 0.000 0.266 494 S C -1.290 173.427 174.600 0.195 0.000 1.147 494 S CA -1.173 57.169 58.200 0.237 0.000 0.815 494 S CB 1.261 64.425 63.200 -0.060 0.000 1.119 494 S HN 0.107 nan 8.310 nan 0.000 0.470 495 F N -1.004 119.068 119.950 0.204 0.000 2.668 495 F HA 0.880 5.400 4.527 -0.012 0.000 0.309 495 F C -1.812 174.171 175.800 0.305 0.000 1.117 495 F CA -0.877 57.184 58.000 0.102 0.000 0.951 495 F CB 0.715 39.701 39.000 -0.024 0.000 1.323 495 F HN 0.468 nan 8.300 nan 0.000 0.451 496 D N 2.168 122.859 120.400 0.485 0.000 2.252 496 D HA 0.678 5.310 4.640 -0.012 0.000 0.245 496 D C -0.385 176.155 176.300 0.400 0.000 1.009 496 D CA -0.136 54.094 54.000 0.383 0.000 0.870 496 D CB 2.414 43.366 40.800 0.253 0.000 1.251 496 D HN 0.812 nan 8.370 nan 0.000 0.460 497 I N -2.781 117.937 120.570 0.248 0.000 2.846 497 I HA 0.624 4.787 4.170 -0.012 0.000 0.307 497 I C -0.595 175.551 176.117 0.047 0.000 1.053 497 I CA -0.922 60.438 61.300 0.099 0.000 1.050 497 I CB 2.307 40.316 38.000 0.016 0.000 1.239 497 I HN 0.026 nan 8.210 nan 0.000 0.439 498 E N 2.888 123.092 120.200 0.006 0.000 2.222 498 E HA 0.607 4.949 4.350 -0.012 0.000 0.267 498 E C -1.114 175.477 176.600 -0.015 0.000 0.884 498 E CA -0.934 55.470 56.400 0.007 0.000 0.764 498 E CB 3.090 32.802 29.700 0.020 0.000 1.169 498 E HN 0.613 nan 8.360 nan 0.000 0.413 499 V N -0.315 119.596 119.914 -0.005 0.000 3.074 499 V HA 1.011 5.123 4.120 -0.012 0.000 0.314 499 V C -0.306 175.794 176.094 0.010 0.000 1.117 499 V CA -0.220 62.077 62.300 -0.005 0.000 1.014 499 V CB 1.824 33.642 31.823 -0.009 0.000 1.057 499 V HN 0.764 nan 8.190 nan 0.000 0.438 500 G N 1.055 109.865 108.800 0.017 0.000 2.606 500 G HA2 0.650 4.602 3.960 -0.012 0.000 0.300 500 G HA3 0.650 4.602 3.960 -0.012 0.000 0.300 500 G C -0.571 174.348 174.900 0.033 0.000 1.360 500 G CA -0.033 45.082 45.100 0.025 0.000 0.783 500 G HN 1.475 nan 8.290 nan 0.000 0.484 501 T N -1.831 112.746 114.554 0.038 0.000 2.909 501 T HA 0.682 5.024 4.350 -0.012 0.000 0.286 501 T C 0.027 174.755 174.700 0.046 0.000 1.002 501 T CA -0.441 61.687 62.100 0.046 0.000 1.074 501 T CB 1.683 70.581 68.868 0.051 0.000 0.984 501 T HN 0.675 nan 8.240 nan 0.000 0.495 502 S N 1.926 117.656 115.700 0.051 0.000 2.536 502 S HA 0.534 4.997 4.470 -0.012 0.000 0.298 502 S C -1.552 173.085 174.600 0.061 0.000 1.083 502 S CA -2.007 56.223 58.200 0.050 0.000 0.995 502 S CB 1.330 64.556 63.200 0.044 0.000 1.058 502 S HN 0.634 nan 8.310 nan 0.000 0.488 503 P HA -0.117 nan 4.420 nan 0.000 0.217 503 P C 1.088 178.443 177.300 0.092 0.000 1.148 503 P CA 1.202 64.349 63.100 0.078 0.000 0.834 503 P CB 0.197 31.941 31.700 0.073 0.000 0.783 504 L N -2.452 118.815 121.223 0.073 0.000 2.265 504 L HA 0.225 4.558 4.340 -0.012 0.000 0.195 504 L C 2.131 179.047 176.870 0.077 0.000 1.083 504 L CA 1.396 56.279 54.840 0.072 0.000 0.798 504 L CB -0.721 41.358 42.059 0.033 0.000 0.989 504 L HN 0.070 nan 8.230 nan 0.000 0.472 505 G N -2.018 106.818 108.800 0.060 0.000 2.890 505 G HA2 0.286 4.238 3.960 -0.012 0.000 0.199 505 G HA3 0.286 4.238 3.960 -0.012 0.000 0.199 505 G C -0.624 174.316 174.900 0.066 0.000 1.729 505 G CA 0.012 45.153 45.100 0.069 0.000 0.767 505 G HN 0.078 nan 8.290 nan 0.000 0.804 506 S N -0.802 114.934 115.700 0.060 0.000 2.566 506 S HA 0.634 5.097 4.470 -0.012 0.000 0.298 506 S C -0.680 173.950 174.600 0.051 0.000 1.083 506 S CA -0.325 57.908 58.200 0.054 0.000 0.978 506 S CB 1.711 64.940 63.200 0.048 0.000 1.073 506 S HN 0.600 nan 8.310 nan 0.000 0.491 507 S N 2.305 118.030 115.700 0.041 0.000 2.448 507 S HA 0.635 5.097 4.470 -0.012 0.000 0.320 507 S C -1.006 173.606 174.600 0.021 0.000 1.071 507 S CA -0.506 57.717 58.200 0.038 0.000 1.113 507 S CB -0.099 63.120 63.200 0.033 0.000 0.972 507 S HN 0.446 nan 8.310 nan 0.000 0.465 508 V N 5.397 125.324 119.914 0.022 0.000 2.487 508 V HA 0.569 4.681 4.120 -0.012 0.000 0.298 508 V C -0.715 175.334 176.094 -0.075 0.000 1.028 508 V CA -1.084 61.181 62.300 -0.057 0.000 0.860 508 V CB 1.837 33.571 31.823 -0.148 0.000 0.991 508 V HN 0.819 nan 8.190 nan 0.000 0.427 509 N N 2.723 121.360 118.700 -0.106 0.000 2.372 509 N HA 0.592 5.325 4.740 -0.012 0.000 0.291 509 N C -0.858 174.562 175.510 -0.150 0.000 1.024 509 N CA -0.452 52.556 53.050 -0.069 0.000 0.873 509 N CB 1.618 40.113 38.487 0.014 0.000 1.206 509 N HN 0.518 nan 8.380 nan 0.000 0.486 510 F N 0.554 120.522 119.950 0.029 0.000 2.495 510 F HA 0.081 4.601 4.527 -0.012 0.000 0.365 510 F C 1.857 177.674 175.800 0.028 0.000 1.090 510 F CA -0.072 57.930 58.000 0.004 0.000 1.235 510 F CB 0.707 39.664 39.000 -0.071 0.000 1.119 510 F HN 0.520 nan 8.300 nan 0.000 0.562 511 S N -0.081 115.754 115.700 0.225 0.000 2.512 511 S HA 0.204 4.666 4.470 -0.012 0.000 0.216 511 S C 0.284 174.963 174.600 0.133 0.000 1.006 511 S CA 0.234 58.523 58.200 0.148 0.000 0.915 511 S CB 0.142 63.408 63.200 0.111 0.000 0.824 511 S HN 0.584 nan 8.310 nan 0.000 0.497 512 S N 0.456 116.255 115.700 0.165 0.000 2.537 512 S HA 0.661 5.123 4.470 -0.012 0.000 0.271 512 S C -1.703 172.914 174.600 0.029 0.000 1.148 512 S CA -0.922 57.330 58.200 0.087 0.000 0.868 512 S CB 1.102 64.351 63.200 0.083 0.000 1.115 512 S HN 0.287 nan 8.310 nan 0.000 0.461 513 L N 2.987 124.138 121.223 -0.120 0.000 2.427 513 L HA 0.524 4.857 4.340 -0.012 0.000 0.264 513 L C -0.097 176.683 176.870 -0.150 0.000 0.989 513 L CA -0.527 54.080 54.840 -0.389 0.000 0.865 513 L CB 1.614 43.185 42.059 -0.814 0.000 1.209 513 L HN 0.677 nan 8.230 nan 0.000 0.430 514 R N 3.372 123.857 120.500 -0.025 0.000 2.325 514 R HA 0.219 4.552 4.340 -0.012 0.000 0.323 514 R C -0.117 176.300 176.300 0.194 0.000 1.177 514 R CA -0.560 55.579 56.100 0.065 0.000 1.018 514 R CB 0.461 30.765 30.300 0.007 0.000 1.070 514 R HN 0.333 nan 8.270 nan 0.000 0.495 515 K N 1.790 122.317 120.400 0.211 0.000 2.469 515 K HA 0.032 4.345 4.320 -0.012 0.000 0.274 515 K C 0.606 177.229 176.600 0.037 0.000 0.983 515 K CA 0.101 56.469 56.287 0.136 0.000 0.974 515 K CB 0.706 33.246 32.500 0.068 0.000 0.913 515 K HN 0.559 nan 8.250 nan 0.000 0.493 516 A N 0.000 122.801 122.820 -0.032 0.000 2.254 516 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 516 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 516 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 516 A HN 0.000 nan 8.150 nan 0.000 0.486