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 1ls5_1_B DATA FIRST_RESID 1 DATA SEQUENCE SENDSIELDD VANLMFYGEG QIGTNKQPFM FIFDTGSANL WVPSVNcDSI DATA SEQUENCE GcSTKHLYDA SASKSYEKDG TKVEISYGSG TVRGYFSKDV ISLGDLSLPY DATA SEQUENCE KFIEVTDADD LEPIYSGSEF DGILGLGWKD LSIGSIDPVV VELKKQNKID DATA SEQUENCE NALFTFYLPV HDKHVGYLTI GGIESDFYEG PLTYEKLNHD LYWQIDLDIH DATA SEQUENCE FGKYVMQKAN AVVDSGTSTI TAPTSFLNKF FRDMNVIKVP FLPLYVTTcD DATA SEQUENCE NDDLPTLEFH SRNNKYTLEP EFYMDPLSDI DPALcMLYIL PVDIDDNTFI DATA SEQUENCE LGDPFMRKYF TVFDYEKESV GFAVAKNL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.580 174.600 -0.033 0.000 1.055 1 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 2 E N 1.520 121.707 120.200 -0.023 0.000 2.021 2 E HA 0.106 4.456 4.350 -0.000 0.000 0.191 2 E C 0.441 177.028 176.600 -0.022 0.000 0.971 2 E CA 1.003 57.389 56.400 -0.023 0.000 0.825 2 E CB -0.295 29.395 29.700 -0.016 0.000 0.788 2 E HN 0.787 nan 8.360 nan 0.000 0.460 3 N N 0.227 118.921 118.700 -0.011 0.000 1.191 3 N HA -0.262 4.478 4.740 -0.000 0.000 0.120 3 N C -0.561 174.943 175.510 -0.009 0.000 0.826 3 N CA 1.406 54.455 53.050 -0.003 0.000 0.876 3 N CB -0.626 37.864 38.487 0.005 0.000 1.050 3 N HN 0.294 nan 8.380 nan 0.000 0.603 4 D N -2.080 118.316 120.400 -0.007 0.000 2.383 4 D HA 0.353 4.993 4.640 -0.000 0.000 0.186 4 D C -2.004 174.296 176.300 -0.000 0.000 1.030 4 D CA -0.115 53.880 54.000 -0.009 0.000 0.880 4 D CB 0.834 41.625 40.800 -0.014 0.000 3.531 4 D HN 0.583 nan 8.370 nan 0.000 0.473 5 S N 2.441 118.152 115.700 0.018 0.000 2.509 5 S HA 0.794 5.264 4.470 -0.000 0.000 0.297 5 S C -0.040 174.615 174.600 0.093 0.000 1.118 5 S CA -0.667 57.577 58.200 0.073 0.000 1.074 5 S CB 1.056 64.299 63.200 0.071 0.000 1.038 5 S HN 0.374 nan 8.310 nan 0.000 0.498 6 I N 1.778 122.398 120.570 0.083 0.000 2.465 6 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 6 I C 0.030 176.203 176.117 0.094 0.000 1.014 6 I CA -0.581 60.739 61.300 0.032 0.000 1.093 6 I CB 1.724 39.615 38.000 -0.182 0.000 1.267 6 I HN 0.523 nan 8.210 nan 0.000 0.431 7 E N 6.474 126.745 120.200 0.118 0.000 2.344 7 E HA 0.299 4.649 4.350 -0.000 0.000 0.270 7 E C -1.081 175.519 176.600 0.000 0.000 1.021 7 E CA -0.199 56.208 56.400 0.012 0.000 0.887 7 E CB 1.139 30.875 29.700 0.060 0.000 0.997 7 E HN 0.384 nan 8.360 nan 0.000 0.429 8 L N 3.669 124.852 121.223 -0.067 0.000 2.294 8 L HA 0.263 4.603 4.340 -0.000 0.000 0.283 8 L C 0.050 176.936 176.870 0.026 0.000 1.015 8 L CA -0.824 54.051 54.840 0.058 0.000 0.831 8 L CB 1.061 43.195 42.059 0.125 0.000 1.217 8 L HN 0.289 nan 8.230 nan 0.000 0.420 9 D N 2.312 122.669 120.400 -0.071 0.000 2.425 9 D HA 0.025 4.665 4.640 -0.000 0.000 0.247 9 D C -0.503 175.607 176.300 -0.315 0.000 1.147 9 D CA 0.389 54.261 54.000 -0.214 0.000 0.879 9 D CB 1.477 42.068 40.800 -0.349 0.000 1.179 9 D HN 0.406 nan 8.370 nan 0.000 0.456 10 D N 2.263 122.513 120.400 -0.250 0.000 2.441 10 D HA 0.199 4.839 4.640 -0.000 0.000 0.231 10 D C -1.126 174.916 176.300 -0.431 0.000 1.073 10 D CA -0.641 53.075 54.000 -0.472 0.000 0.850 10 D CB 0.842 41.542 40.800 -0.167 0.000 1.062 10 D HN -0.113 nan 8.370 nan 0.000 0.524 11 V N 3.737 123.342 119.914 -0.516 0.000 2.318 11 V HA 0.522 4.642 4.120 -0.000 0.000 0.271 11 V C 1.169 177.070 176.094 -0.322 0.000 1.030 11 V CA -0.140 61.998 62.300 -0.271 0.000 0.844 11 V CB 0.377 32.147 31.823 -0.089 0.000 1.015 11 V HN 0.856 nan 8.190 nan 0.000 0.460 12 A N 4.952 127.563 122.820 -0.348 0.000 2.829 12 A HA -0.285 4.034 4.320 -0.000 0.000 0.267 12 A C 1.469 178.674 177.584 -0.632 0.000 1.370 12 A CA 1.204 52.903 52.037 -0.563 0.000 0.900 12 A CB -1.949 16.930 19.000 -0.202 0.000 1.044 12 A HN 1.175 nan 8.150 nan 0.000 0.691 13 N N -4.059 114.278 118.700 -0.605 0.000 2.955 13 N HA -0.274 4.466 4.740 -0.000 0.000 0.230 13 N C 0.359 175.782 175.510 -0.144 0.000 0.891 13 N CA 1.896 54.739 53.050 -0.345 0.000 1.002 13 N CB -1.346 36.980 38.487 -0.268 0.000 1.063 13 N HN 1.341 nan 8.380 nan 0.000 0.601 14 L N -1.607 119.518 121.223 -0.164 0.000 3.017 14 L HA 0.625 4.965 4.340 -0.000 0.000 0.255 14 L C 0.236 177.114 176.870 0.012 0.000 1.247 14 L CA 0.147 55.034 54.840 0.077 0.000 1.038 14 L CB 0.230 42.459 42.059 0.284 0.000 1.380 14 L HN 0.245 nan 8.230 nan 0.000 0.548 15 M N 0.725 120.170 119.600 -0.258 0.000 2.525 15 M HA 0.519 4.998 4.480 -0.000 0.000 0.286 15 M C -2.300 173.691 176.300 -0.515 0.000 1.019 15 M CA -0.185 55.032 55.300 -0.137 0.000 0.865 15 M CB 1.321 33.957 32.600 0.059 0.000 1.851 15 M HN -0.034 nan 8.290 nan 0.000 0.544 16 F N 5.066 125.039 119.950 0.038 0.000 2.557 16 F HA 0.676 5.203 4.527 -0.000 0.000 0.316 16 F C -1.090 174.779 175.800 0.114 0.000 1.141 16 F CA -0.643 57.328 58.000 -0.049 0.000 0.922 16 F CB 1.580 40.566 39.000 -0.024 0.000 1.194 16 F HN 0.478 nan 8.300 nan 0.000 0.443 17 Y N -0.066 120.409 120.300 0.291 0.000 2.499 17 Y HA 0.964 5.514 4.550 -0.000 0.000 0.347 17 Y C -0.123 175.990 175.900 0.354 0.000 0.987 17 Y CA -2.152 56.128 58.100 0.301 0.000 1.044 17 Y CB 1.465 40.054 38.460 0.214 0.000 1.245 17 Y HN 0.747 nan 8.280 nan 0.000 0.461 18 G N 0.687 109.891 108.800 0.673 0.000 2.630 18 G HA2 0.530 4.489 3.960 -0.000 0.000 0.296 18 G HA3 0.530 4.489 3.960 -0.000 0.000 0.296 18 G C -1.323 173.928 174.900 0.586 0.000 1.285 18 G CA -1.211 44.253 45.100 0.606 0.000 0.958 18 G HN 0.675 nan 8.290 nan 0.000 0.479 19 E N 0.026 120.475 120.200 0.415 0.000 2.338 19 E HA 0.551 4.901 4.350 -0.000 0.000 0.272 19 E C 0.060 176.914 176.600 0.423 0.000 1.029 19 E CA -0.585 56.019 56.400 0.341 0.000 0.872 19 E CB 1.373 31.204 29.700 0.220 0.000 1.015 19 E HN 0.764 nan 8.360 nan 0.000 0.417 20 G N 1.589 110.648 108.800 0.431 0.000 2.704 20 G HA2 0.508 4.468 3.960 -0.000 0.000 0.293 20 G HA3 0.508 4.468 3.960 -0.000 0.000 0.293 20 G C -1.255 173.866 174.900 0.368 0.000 1.421 20 G CA -0.738 44.644 45.100 0.470 0.000 0.870 20 G HN 0.449 nan 8.290 nan 0.000 0.492 21 Q N -0.756 119.208 119.800 0.273 0.000 2.484 21 Q HA 0.754 5.094 4.340 -0.000 0.000 0.285 21 Q C -1.084 175.020 176.000 0.172 0.000 1.097 21 Q CA -0.843 55.076 55.803 0.192 0.000 0.802 21 Q CB 3.268 32.058 28.738 0.087 0.000 1.444 21 Q HN 0.517 nan 8.270 nan 0.000 0.429 22 I N -0.185 120.476 120.570 0.152 0.000 2.827 22 I HA 0.681 4.851 4.170 -0.000 0.000 0.298 22 I C -0.302 175.919 176.117 0.173 0.000 1.235 22 I CA -0.744 60.605 61.300 0.081 0.000 1.021 22 I CB 2.434 40.356 38.000 -0.130 0.000 1.259 22 I HN 0.791 nan 8.210 nan 0.000 0.427 23 G N 2.187 111.104 108.800 0.196 0.000 2.705 23 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 23 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 23 G C 0.365 175.357 174.900 0.153 0.000 1.285 23 G CA -0.167 45.085 45.100 0.253 0.000 0.800 23 G HN 0.966 nan 8.290 nan 0.000 0.611 24 T N -1.604 113.036 114.554 0.143 0.000 3.072 24 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 24 T C 1.665 176.405 174.700 0.067 0.000 1.127 24 T CA 1.582 63.740 62.100 0.096 0.000 1.107 24 T CB -0.189 68.735 68.868 0.094 0.000 0.910 24 T HN 1.144 nan 8.240 nan 0.000 0.513 25 N N 1.363 120.103 118.700 0.067 0.000 2.322 25 N HA -0.010 4.730 4.740 -0.000 0.000 0.194 25 N C -0.065 175.449 175.510 0.007 0.000 1.126 25 N CA -0.120 52.947 53.050 0.029 0.000 0.845 25 N CB -0.104 38.393 38.487 0.016 0.000 0.976 25 N HN 0.286 nan 8.380 nan 0.000 0.475 26 K N 0.390 120.803 120.400 0.023 0.000 3.071 26 K HA -0.202 4.118 4.320 -0.000 0.000 0.265 26 K C -0.777 175.783 176.600 -0.067 0.000 1.060 26 K CA 0.462 56.748 56.287 -0.003 0.000 0.767 26 K CB -2.518 29.975 32.500 -0.011 0.000 1.241 26 K HN 0.628 nan 8.250 nan 0.000 0.486 27 Q N 1.656 121.410 119.800 -0.077 0.000 2.242 27 Q HA 0.025 4.365 4.340 -0.000 0.000 0.284 27 Q C -1.879 173.815 176.000 -0.510 0.000 1.130 27 Q CA -0.813 54.830 55.803 -0.266 0.000 0.940 27 Q CB 0.148 28.793 28.738 -0.156 0.000 1.146 27 Q HN 0.182 nan 8.270 nan 0.000 0.388 28 P HA 0.146 nan 4.420 nan 0.000 0.275 28 P C -0.986 175.858 177.300 -0.759 0.000 1.227 28 P CA 0.156 62.965 63.100 -0.486 0.000 0.781 28 P CB 0.588 32.101 31.700 -0.311 0.000 0.906 29 F N 0.827 120.762 119.950 -0.025 0.000 2.601 29 F HA 0.392 4.919 4.527 -0.000 0.000 0.309 29 F C 0.299 175.979 175.800 -0.201 0.000 1.089 29 F CA -0.886 57.012 58.000 -0.171 0.000 0.940 29 F CB 1.786 40.459 39.000 -0.545 0.000 1.273 29 F HN 0.071 nan 8.300 nan 0.000 0.450 30 M N 3.313 122.901 119.600 -0.019 0.000 2.061 30 M HA 0.334 4.814 4.480 -0.000 0.000 0.346 30 M C -1.299 174.927 176.300 -0.123 0.000 1.112 30 M CA -0.313 55.010 55.300 0.038 0.000 1.021 30 M CB 0.381 33.030 32.600 0.082 0.000 1.530 30 M HN 0.376 nan 8.290 nan 0.000 0.437 31 F N 3.292 123.271 119.950 0.047 0.000 2.397 31 F HA 0.484 5.011 4.527 -0.000 0.000 0.331 31 F C 0.547 176.215 175.800 -0.220 0.000 1.090 31 F CA -0.699 57.143 58.000 -0.263 0.000 1.065 31 F CB 1.086 39.660 39.000 -0.710 0.000 1.184 31 F HN 0.289 nan 8.300 nan 0.000 0.499 32 I N 4.066 124.581 120.570 -0.092 0.000 2.306 32 I HA 0.144 4.314 4.170 -0.000 0.000 0.288 32 I C -0.594 175.402 176.117 -0.202 0.000 1.036 32 I CA -0.761 60.486 61.300 -0.089 0.000 1.221 32 I CB -0.012 37.755 38.000 -0.389 0.000 1.385 32 I HN 0.315 nan 8.210 nan 0.000 0.472 33 F N 4.568 124.575 119.950 0.094 0.000 2.471 33 F HA 0.150 4.677 4.527 -0.000 0.000 0.365 33 F C 0.931 176.745 175.800 0.024 0.000 1.095 33 F CA 0.045 58.087 58.000 0.069 0.000 1.174 33 F CB 0.242 39.374 39.000 0.219 0.000 1.105 33 F HN 0.341 nan 8.300 nan 0.000 0.535 34 D N 2.269 122.699 120.400 0.050 0.000 2.414 34 D HA 0.108 4.747 4.640 -0.000 0.000 0.232 34 D C 0.843 177.191 176.300 0.081 0.000 1.070 34 D CA -0.148 53.869 54.000 0.029 0.000 0.839 34 D CB 1.299 42.095 40.800 -0.007 0.000 1.079 34 D HN 0.592 nan 8.370 nan 0.000 0.521 35 T N -0.153 114.452 114.554 0.083 0.000 3.252 35 T HA 0.192 4.542 4.350 -0.000 0.000 0.250 35 T C 1.315 176.206 174.700 0.317 0.000 1.123 35 T CA -0.000 62.226 62.100 0.210 0.000 1.006 35 T CB 0.240 69.147 68.868 0.066 0.000 0.992 35 T HN 0.287 nan 8.240 nan 0.000 0.547 36 G N 0.753 109.681 108.800 0.213 0.000 3.062 36 G HA2 0.408 4.368 3.960 -0.000 0.000 0.228 36 G HA3 0.408 4.368 3.960 -0.000 0.000 0.228 36 G C 0.329 175.273 174.900 0.074 0.000 1.094 36 G CA 0.151 45.394 45.100 0.239 0.000 0.782 36 G HN 0.734 nan 8.290 nan 0.000 0.541 37 S N -1.592 114.169 115.700 0.101 0.000 2.627 37 S HA 0.721 5.191 4.470 -0.000 0.000 0.283 37 S C -0.520 174.139 174.600 0.099 0.000 1.127 37 S CA -0.175 58.088 58.200 0.104 0.000 0.863 37 S CB 2.110 65.511 63.200 0.336 0.000 1.121 37 S HN 0.758 nan 8.310 nan 0.000 0.479 38 A N 1.628 124.504 122.820 0.092 0.000 3.129 38 A HA 0.693 5.013 4.320 -0.000 0.000 0.282 38 A C -0.660 177.008 177.584 0.141 0.000 0.948 38 A CA -0.624 51.481 52.037 0.113 0.000 1.027 38 A CB -0.993 18.066 19.000 0.098 0.000 1.123 38 A HN 0.748 nan 8.150 nan 0.000 0.485 39 N N -0.629 118.176 118.700 0.174 0.000 2.396 39 N HA 0.596 5.336 4.740 -0.000 0.000 0.275 39 N C -1.421 174.221 175.510 0.220 0.000 1.218 39 N CA -0.596 52.578 53.050 0.208 0.000 0.812 39 N CB 1.907 40.528 38.487 0.223 0.000 1.592 39 N HN 0.207 nan 8.380 nan 0.000 0.480 40 L N 2.140 123.501 121.223 0.230 0.000 2.307 40 L HA 0.745 5.085 4.340 -0.000 0.000 0.284 40 L C -1.441 175.634 176.870 0.341 0.000 1.023 40 L CA -0.676 54.259 54.840 0.158 0.000 0.810 40 L CB 0.272 42.432 42.059 0.168 0.000 1.231 40 L HN 0.704 nan 8.230 nan 0.000 0.423 41 W N 5.208 126.607 121.300 0.165 0.000 3.127 41 W HA 0.747 5.407 4.660 -0.000 0.000 0.330 41 W C -2.348 174.258 176.519 0.146 0.000 1.187 41 W CA -1.175 56.267 57.345 0.162 0.000 1.198 41 W CB 1.119 30.627 29.460 0.080 0.000 1.408 41 W HN 0.581 nan 8.180 nan 0.000 0.529 42 V N 4.603 124.727 119.914 0.350 0.000 2.777 42 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 42 V C -2.138 174.032 176.094 0.127 0.000 1.112 42 V CA -2.226 60.012 62.300 -0.103 0.000 0.917 42 V CB 2.908 34.275 31.823 -0.760 0.000 1.018 42 V HN 0.397 nan 8.190 nan 0.000 0.426 43 P HA 0.124 nan 4.420 nan 0.000 0.266 43 P C -0.354 177.062 177.300 0.193 0.000 1.195 43 P CA 0.428 63.658 63.100 0.216 0.000 0.768 43 P CB 1.034 32.902 31.700 0.280 0.000 0.838 44 S N 1.400 117.200 115.700 0.167 0.000 2.672 44 S HA 0.184 4.654 4.470 -0.000 0.000 0.276 44 S C 1.258 175.946 174.600 0.147 0.000 1.207 44 S CA -0.408 57.908 58.200 0.194 0.000 1.002 44 S CB 0.683 63.954 63.200 0.119 0.000 0.998 44 S HN 0.337 nan 8.310 nan 0.000 0.542 45 V N -0.046 119.936 119.914 0.114 0.000 3.444 45 V HA 0.172 4.292 4.120 -0.000 0.000 0.271 45 V C 0.627 176.763 176.094 0.069 0.000 1.188 45 V CA 0.710 63.058 62.300 0.079 0.000 1.168 45 V CB -1.478 30.364 31.823 0.032 0.000 0.810 45 V HN 0.766 nan 8.190 nan 0.000 0.500 46 N N 0.181 118.931 118.700 0.084 0.000 2.279 46 N HA 0.211 4.951 4.740 -0.000 0.000 0.226 46 N C -0.209 175.343 175.510 0.071 0.000 1.126 46 N CA 0.204 53.304 53.050 0.083 0.000 0.846 46 N CB 0.810 39.373 38.487 0.127 0.000 1.050 46 N HN 0.580 nan 8.380 nan 0.000 0.502 47 c N 0.811 119.453 118.600 0.069 0.000 2.271 47 c HA 0.356 4.926 4.570 -0.000 0.000 0.323 47 c C 1.031 175.155 174.090 0.057 0.000 1.245 47 c CA -0.642 55.724 56.329 0.061 0.000 1.548 47 c CB -0.012 42.544 42.510 0.077 0.000 2.214 47 c HN 0.308 nan 8.230 nan 0.000 0.477 48 D N 2.092 122.517 120.400 0.043 0.000 2.366 48 D HA 0.055 4.694 4.640 -0.000 0.000 0.205 48 D C 1.043 177.363 176.300 0.033 0.000 1.022 48 D CA 0.502 54.523 54.000 0.034 0.000 0.868 48 D CB 0.446 41.261 40.800 0.026 0.000 0.953 48 D HN 0.581 nan 8.370 nan 0.000 0.514 49 S N 0.917 116.640 115.700 0.039 0.000 2.553 49 S HA -0.095 4.375 4.470 -0.000 0.000 0.293 49 S C 1.678 176.305 174.600 0.045 0.000 1.296 49 S CA -0.426 57.800 58.200 0.042 0.000 1.046 49 S CB 0.676 63.908 63.200 0.055 0.000 0.810 49 S HN 0.009 nan 8.310 nan 0.000 0.505 50 I N 3.177 123.766 120.570 0.032 0.000 2.091 50 I HA -0.142 4.028 4.170 -0.000 0.000 0.239 50 I C 2.572 178.687 176.117 -0.005 0.000 1.061 50 I CA 2.035 63.341 61.300 0.010 0.000 1.317 50 I CB -1.166 36.836 38.000 0.004 0.000 1.031 50 I HN 0.840 nan 8.210 nan 0.000 0.401 51 G N -1.276 107.541 108.800 0.028 0.000 2.564 51 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 51 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 51 G C 1.568 176.396 174.900 -0.120 0.000 1.124 51 G CA 0.992 46.061 45.100 -0.052 0.000 0.764 51 G HN 0.475 nan 8.290 nan 0.000 0.550 52 c N 0.616 119.250 118.600 0.058 0.000 2.590 52 c HA 0.118 4.688 4.570 -0.000 0.000 0.272 52 c C 3.100 177.190 174.090 0.000 0.000 1.338 52 c CA 0.649 57.030 56.329 0.086 0.000 1.746 52 c CB -0.427 42.167 42.510 0.139 0.000 2.020 52 c HN 0.586 nan 8.230 nan 0.000 0.531 53 S N 0.554 116.239 115.700 -0.025 0.000 2.584 53 S HA -0.110 4.360 4.470 -0.000 0.000 0.240 53 S C 1.159 175.719 174.600 -0.067 0.000 0.975 53 S CA 1.648 59.829 58.200 -0.032 0.000 0.949 53 S CB -0.714 62.468 63.200 -0.030 0.000 0.761 53 S HN 0.764 nan 8.310 nan 0.000 0.536 54 T N -3.168 111.313 114.554 -0.123 0.000 3.041 54 T HA 0.337 4.687 4.350 -0.000 0.000 0.276 54 T C 0.362 174.934 174.700 -0.214 0.000 0.948 54 T CA -0.637 61.366 62.100 -0.162 0.000 0.885 54 T CB 0.353 69.103 68.868 -0.197 0.000 1.175 54 T HN 0.092 nan 8.240 nan 0.000 0.529 55 K N 1.364 121.647 120.400 -0.195 0.000 2.240 55 K HA 0.433 4.753 4.320 -0.000 0.000 0.237 55 K C -0.451 176.124 176.600 -0.042 0.000 1.027 55 K CA -0.700 55.471 56.287 -0.193 0.000 0.937 55 K CB 0.311 32.730 32.500 -0.136 0.000 1.171 55 K HN 0.202 nan 8.250 nan 0.000 0.479 56 H N 0.563 119.687 119.070 0.090 0.000 2.548 56 H HA 0.308 4.864 4.556 -0.000 0.000 0.331 56 H C 0.060 175.646 175.328 0.431 0.000 1.093 56 H CA -0.242 55.903 56.048 0.161 0.000 1.367 56 H CB 0.434 30.212 29.762 0.026 0.000 1.455 56 H HN 0.230 nan 8.280 nan 0.000 0.519 57 L N 2.387 123.900 121.223 0.483 0.000 2.332 57 L HA 0.268 4.608 4.340 -0.000 0.000 0.269 57 L C -0.401 176.830 176.870 0.601 0.000 1.016 57 L CA -1.116 53.992 54.840 0.448 0.000 0.809 57 L CB 0.961 43.160 42.059 0.234 0.000 1.280 57 L HN 0.446 nan 8.230 nan 0.000 0.447 58 Y N 0.826 121.350 120.300 0.374 0.000 2.330 58 Y HA 0.332 4.882 4.550 -0.000 0.000 0.336 58 Y C -0.793 175.225 175.900 0.197 0.000 1.036 58 Y CA -1.080 57.249 58.100 0.382 0.000 1.125 58 Y CB 1.345 39.983 38.460 0.296 0.000 1.194 58 Y HN 0.471 nan 8.280 nan 0.000 0.469 59 D N 4.659 124.631 120.400 -0.713 0.000 2.446 59 D HA 0.421 5.061 4.640 -0.000 0.000 0.251 59 D C 0.474 176.224 176.300 -0.917 0.000 1.137 59 D CA 0.101 53.721 54.000 -0.633 0.000 0.890 59 D CB 1.170 41.808 40.800 -0.270 0.000 1.071 59 D HN 0.714 nan 8.370 nan 0.000 0.528 60 A N 2.550 124.788 122.820 -0.971 0.000 1.940 60 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 60 A C 2.058 179.363 177.584 -0.466 0.000 1.176 60 A CA 1.874 53.426 52.037 -0.808 0.000 0.631 60 A CB -0.554 17.755 19.000 -1.152 0.000 0.814 60 A HN 0.589 nan 8.150 nan 0.000 0.446 61 S N -0.575 114.938 115.700 -0.312 0.000 2.507 61 S HA 0.236 4.706 4.470 -0.000 0.000 0.235 61 S C 1.648 176.198 174.600 -0.083 0.000 0.988 61 S CA 0.970 59.091 58.200 -0.132 0.000 0.944 61 S CB -0.271 62.874 63.200 -0.091 0.000 0.762 61 S HN 0.839 nan 8.310 nan 0.000 0.526 62 A N 0.612 123.355 122.820 -0.128 0.000 2.147 62 A HA 0.453 4.773 4.320 -0.000 0.000 0.211 62 A C 1.201 178.782 177.584 -0.005 0.000 1.160 62 A CA 0.293 52.289 52.037 -0.069 0.000 0.781 62 A CB -0.125 18.815 19.000 -0.099 0.000 0.842 62 A HN 0.476 nan 8.150 nan 0.000 0.475 63 S N -0.403 115.314 115.700 0.028 0.000 2.549 63 S HA 0.436 4.906 4.470 -0.000 0.000 0.297 63 S C 0.766 175.470 174.600 0.174 0.000 1.115 63 S CA -0.225 58.059 58.200 0.140 0.000 1.059 63 S CB 1.121 64.486 63.200 0.275 0.000 1.046 63 S HN 0.457 nan 8.310 nan 0.000 0.506 64 K N 0.951 121.449 120.400 0.164 0.000 2.355 64 K HA 0.177 4.497 4.320 -0.000 0.000 0.198 64 K C 1.160 177.865 176.600 0.174 0.000 1.039 64 K CA 0.502 56.884 56.287 0.158 0.000 1.075 64 K CB 0.046 32.608 32.500 0.103 0.000 0.870 64 K HN 0.473 nan 8.250 nan 0.000 0.540 65 S N -0.067 115.752 115.700 0.199 0.000 2.524 65 S HA -0.027 4.443 4.470 -0.000 0.000 0.216 65 S C 0.700 175.437 174.600 0.229 0.000 0.987 65 S CA -0.690 57.617 58.200 0.179 0.000 0.909 65 S CB -0.749 62.547 63.200 0.160 0.000 0.781 65 S HN 0.426 nan 8.310 nan 0.000 0.521 66 Y N 2.626 123.039 120.300 0.189 0.000 2.452 66 Y HA 0.279 4.829 4.550 -0.000 0.000 0.355 66 Y C 0.203 176.204 175.900 0.168 0.000 1.266 66 Y CA 0.019 58.263 58.100 0.239 0.000 1.514 66 Y CB 0.205 38.841 38.460 0.293 0.000 1.363 66 Y HN 0.369 nan 8.280 nan 0.000 0.677 67 E N 2.341 122.001 120.200 -0.901 0.000 2.397 67 E HA 0.209 4.559 4.350 -0.000 0.000 0.293 67 E C -1.706 174.394 176.600 -0.834 0.000 0.930 67 E CA -1.017 54.910 56.400 -0.787 0.000 0.793 67 E CB 0.931 30.473 29.700 -0.264 0.000 1.259 67 E HN 0.650 nan 8.360 nan 0.000 0.406 68 K N 3.222 123.231 120.400 -0.650 0.000 2.295 68 K HA 0.215 4.534 4.320 -0.000 0.000 0.270 68 K C -0.329 176.222 176.600 -0.081 0.000 1.011 68 K CA -0.075 56.090 56.287 -0.204 0.000 0.953 68 K CB 1.388 33.852 32.500 -0.059 0.000 0.956 68 K HN 0.466 nan 8.250 nan 0.000 0.477 69 D N 1.065 121.477 120.400 0.019 0.000 2.887 69 D HA 0.092 4.732 4.640 -0.000 0.000 0.162 69 D C 0.746 177.076 176.300 0.051 0.000 1.495 69 D CA 0.990 55.011 54.000 0.035 0.000 1.531 69 D CB 0.154 41.005 40.800 0.085 0.000 1.459 69 D HN 0.829 nan 8.370 nan 0.000 0.256 70 G N 1.067 109.932 108.800 0.108 0.000 2.143 70 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.249 70 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.249 70 G C 0.175 175.106 174.900 0.051 0.000 0.981 70 G CA 0.757 45.842 45.100 -0.024 0.000 0.665 70 G HN 0.418 nan 8.290 nan 0.000 0.528 71 T N 2.476 117.121 114.554 0.152 0.000 2.737 71 T HA 0.393 4.743 4.350 -0.000 0.000 0.296 71 T C 0.650 175.407 174.700 0.095 0.000 0.922 71 T CA -0.176 62.007 62.100 0.138 0.000 1.079 71 T CB 1.095 70.093 68.868 0.216 0.000 0.892 71 T HN 0.144 nan 8.240 nan 0.000 0.514 72 K N 3.556 123.984 120.400 0.046 0.000 2.484 72 K HA 0.214 4.534 4.320 -0.000 0.000 0.280 72 K C 0.181 176.719 176.600 -0.102 0.000 1.013 72 K CA 0.090 56.373 56.287 -0.006 0.000 1.029 72 K CB 0.218 32.716 32.500 -0.004 0.000 0.902 72 K HN 0.559 nan 8.250 nan 0.000 0.481 73 V N -0.584 119.201 119.914 -0.215 0.000 3.181 73 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 73 V C -0.811 175.117 176.094 -0.276 0.000 1.214 73 V CA -0.969 61.149 62.300 -0.304 0.000 1.053 73 V CB 2.305 33.741 31.823 -0.646 0.000 1.069 73 V HN 0.794 nan 8.190 nan 0.000 0.441 74 E N 0.747 120.794 120.200 -0.254 0.000 2.343 74 E HA 0.723 5.073 4.350 -0.000 0.000 0.278 74 E C -2.298 174.144 176.600 -0.264 0.000 0.910 74 E CA -0.785 55.466 56.400 -0.248 0.000 0.757 74 E CB 2.516 32.106 29.700 -0.183 0.000 1.218 74 E HN 0.748 nan 8.360 nan 0.000 0.435 75 I N 2.313 122.681 120.570 -0.336 0.000 2.533 75 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 75 I C -0.737 175.049 176.117 -0.551 0.000 1.056 75 I CA -0.260 60.790 61.300 -0.417 0.000 1.057 75 I CB 2.264 39.999 38.000 -0.441 0.000 1.240 75 I HN 0.370 nan 8.210 nan 0.000 0.423 76 S N 5.086 120.484 115.700 -0.504 0.000 2.475 76 S HA 0.721 5.191 4.470 -0.000 0.000 0.298 76 S C -1.074 173.234 174.600 -0.487 0.000 1.119 76 S CA -0.453 57.509 58.200 -0.396 0.000 1.085 76 S CB 0.760 63.849 63.200 -0.185 0.000 1.028 76 S HN 0.310 nan 8.310 nan 0.000 0.489 77 Y N -0.185 120.121 120.300 0.011 0.000 2.633 77 Y HA 0.537 5.086 4.550 -0.000 0.000 0.339 77 Y C 1.467 177.397 175.900 0.050 0.000 1.045 77 Y CA -1.019 57.110 58.100 0.049 0.000 1.098 77 Y CB 0.672 39.172 38.460 0.067 0.000 1.296 77 Y HN 0.681 nan 8.280 nan 0.000 0.494 78 G N -0.420 108.536 108.800 0.260 0.000 2.422 78 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 78 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 78 G C 1.177 176.161 174.900 0.140 0.000 1.140 78 G CA 1.209 46.403 45.100 0.156 0.000 0.775 78 G HN 0.530 nan 8.290 nan 0.000 0.545 79 S N -0.497 115.304 115.700 0.168 0.000 2.503 79 S HA 0.441 4.911 4.470 -0.000 0.000 0.217 79 S C 0.935 175.628 174.600 0.155 0.000 0.999 79 S CA 0.473 58.760 58.200 0.145 0.000 0.914 79 S CB 0.450 63.734 63.200 0.139 0.000 0.782 79 S HN 0.808 nan 8.310 nan 0.000 0.520 80 G N -0.341 108.574 108.800 0.191 0.000 2.364 80 G HA2 0.486 4.446 3.960 -0.000 0.000 0.286 80 G HA3 0.486 4.446 3.960 -0.000 0.000 0.286 80 G C -1.611 173.366 174.900 0.129 0.000 1.241 80 G CA -0.445 44.741 45.100 0.143 0.000 0.887 80 G HN 0.043 nan 8.290 nan 0.000 0.484 81 T N -0.412 114.160 114.554 0.030 0.000 2.932 81 T HA 0.674 5.024 4.350 -0.000 0.000 0.318 81 T C -0.622 173.961 174.700 -0.194 0.000 1.265 81 T CA 0.029 62.072 62.100 -0.094 0.000 1.036 81 T CB 1.685 70.485 68.868 -0.114 0.000 1.209 81 T HN 1.590 nan 8.240 nan 0.000 0.484 82 V N 0.343 120.057 119.914 -0.334 0.000 3.074 82 V HA 0.877 4.997 4.120 -0.000 0.000 0.314 82 V C -0.956 174.901 176.094 -0.396 0.000 1.117 82 V CA -1.225 60.783 62.300 -0.486 0.000 1.014 82 V CB 2.165 33.421 31.823 -0.945 0.000 1.057 82 V HN 0.861 nan 8.190 nan 0.000 0.438 83 R N 0.456 120.742 120.500 -0.357 0.000 2.651 83 R HA 0.833 5.173 4.340 -0.000 0.000 0.278 83 R C -0.138 176.011 176.300 -0.252 0.000 1.010 83 R CA -0.142 55.798 56.100 -0.266 0.000 0.896 83 R CB 2.369 32.563 30.300 -0.178 0.000 1.211 83 R HN 1.321 nan 8.270 nan 0.000 0.456 84 G N 1.058 109.712 108.800 -0.244 0.000 2.529 84 G HA2 0.368 4.328 3.960 -0.000 0.000 0.238 84 G HA3 0.368 4.328 3.960 -0.000 0.000 0.238 84 G C -2.090 172.693 174.900 -0.195 0.000 1.207 84 G CA -0.517 44.422 45.100 -0.269 0.000 0.928 84 G HN 0.486 nan 8.290 nan 0.000 0.495 85 Y N -1.487 118.722 120.300 -0.151 0.000 2.534 85 Y HA 0.804 5.354 4.550 -0.000 0.000 0.345 85 Y C -0.922 174.882 175.900 -0.159 0.000 1.031 85 Y CA -2.305 55.703 58.100 -0.153 0.000 1.022 85 Y CB 0.842 39.274 38.460 -0.047 0.000 1.292 85 Y HN 0.406 nan 8.280 nan 0.000 0.459 86 F N 1.822 121.810 119.950 0.063 0.000 2.553 86 F HA 0.498 5.025 4.527 -0.000 0.000 0.356 86 F C 0.706 176.467 175.800 -0.066 0.000 1.142 86 F CA 0.659 58.609 58.000 -0.084 0.000 1.322 86 F CB 0.887 39.837 39.000 -0.084 0.000 1.126 86 F HN 0.687 nan 8.300 nan 0.000 0.599 87 S N 0.971 116.634 115.700 -0.061 0.000 2.705 87 S HA 0.658 5.128 4.470 -0.000 0.000 0.280 87 S C -1.435 173.022 174.600 -0.240 0.000 1.174 87 S CA -1.119 57.005 58.200 -0.128 0.000 0.823 87 S CB 2.325 65.448 63.200 -0.130 0.000 1.162 87 S HN 0.382 nan 8.310 nan 0.000 0.487 88 K N 1.079 121.475 120.400 -0.007 0.000 2.578 88 K HA 0.661 4.981 4.320 -0.000 0.000 0.250 88 K C -1.618 175.196 176.600 0.356 0.000 0.955 88 K CA -0.360 55.994 56.287 0.111 0.000 0.825 88 K CB 1.445 33.942 32.500 -0.005 0.000 1.151 88 K HN 0.500 nan 8.250 nan 0.000 0.432 89 D N 0.721 121.418 120.400 0.494 0.000 2.759 89 D HA 0.291 4.931 4.640 -0.000 0.000 0.321 89 D C -1.148 175.304 176.300 0.254 0.000 1.267 89 D CA -0.460 53.781 54.000 0.402 0.000 0.933 89 D CB 1.900 42.984 40.800 0.472 0.000 1.431 89 D HN 0.122 nan 8.370 nan 0.000 0.504 90 V N 1.952 121.975 119.914 0.183 0.000 2.389 90 V HA 0.299 4.419 4.120 -0.000 0.000 0.264 90 V C 0.161 176.299 176.094 0.073 0.000 1.049 90 V CA -0.388 61.985 62.300 0.121 0.000 0.932 90 V CB 0.382 32.269 31.823 0.106 0.000 1.011 90 V HN 0.253 nan 8.190 nan 0.000 0.475 91 I N 4.406 125.009 120.570 0.056 0.000 2.301 91 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 91 I C 0.641 176.763 176.117 0.009 0.000 1.046 91 I CA 0.754 62.061 61.300 0.012 0.000 1.282 91 I CB 1.349 39.334 38.000 -0.025 0.000 1.409 91 I HN 0.530 nan 8.210 nan 0.000 0.484 92 S N 7.441 123.165 115.700 0.039 0.000 2.423 92 S HA 0.510 4.980 4.470 -0.000 0.000 0.317 92 S C -0.115 174.521 174.600 0.060 0.000 1.065 92 S CA -0.541 57.684 58.200 0.041 0.000 1.111 92 S CB 0.256 63.487 63.200 0.052 0.000 0.968 92 S HN 0.350 nan 8.310 nan 0.000 0.474 93 L N 3.941 125.182 121.223 0.030 0.000 2.297 93 L HA 0.467 4.806 4.340 -0.000 0.000 0.277 93 L C 1.232 178.115 176.870 0.021 0.000 1.040 93 L CA -0.304 54.561 54.840 0.042 0.000 0.867 93 L CB 0.018 42.072 42.059 -0.008 0.000 1.244 93 L HN 0.947 nan 8.230 nan 0.000 0.433 94 G N 3.610 112.438 108.800 0.046 0.000 2.561 94 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.289 94 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.289 94 G C 0.312 175.226 174.900 0.024 0.000 1.169 94 G CA 0.612 45.733 45.100 0.034 0.000 0.980 94 G HN 0.860 nan 8.290 nan 0.000 0.550 95 D N 0.715 121.122 120.400 0.011 0.000 2.336 95 D HA 0.402 5.042 4.640 -0.000 0.000 0.228 95 D C 0.865 177.164 176.300 -0.000 0.000 1.120 95 D CA -0.026 53.978 54.000 0.007 0.000 0.839 95 D CB 0.021 40.824 40.800 0.004 0.000 0.932 95 D HN 0.534 nan 8.370 nan 0.000 0.509 96 L N 0.229 121.449 121.223 -0.006 0.000 2.307 96 L HA 0.542 4.881 4.340 -0.000 0.000 0.284 96 L C -0.073 176.786 176.870 -0.019 0.000 1.023 96 L CA -0.851 53.978 54.840 -0.019 0.000 0.810 96 L CB 1.873 43.910 42.059 -0.036 0.000 1.231 96 L HN -0.027 nan 8.230 nan 0.000 0.423 97 S N 4.357 120.046 115.700 -0.018 0.000 2.599 97 S HA 0.941 5.411 4.470 -0.000 0.000 0.287 97 S C -1.144 173.444 174.600 -0.021 0.000 1.105 97 S CA -0.592 57.602 58.200 -0.011 0.000 0.899 97 S CB 1.693 64.899 63.200 0.010 0.000 1.100 97 S HN 0.585 nan 8.310 nan 0.000 0.482 98 L N 0.083 121.299 121.223 -0.011 0.000 2.830 98 L HA 0.589 4.929 4.340 -0.000 0.000 0.259 98 L C -3.276 173.626 176.870 0.054 0.000 0.926 98 L CA -1.642 53.195 54.840 -0.004 0.000 0.993 98 L CB 1.246 43.266 42.059 -0.066 0.000 1.589 98 L HN 0.374 nan 8.230 nan 0.000 0.460 99 P HA 0.319 nan 4.420 nan 0.000 0.269 99 P C -1.689 175.759 177.300 0.247 0.000 1.215 99 P CA 0.421 63.607 63.100 0.144 0.000 0.780 99 P CB 0.220 31.981 31.700 0.103 0.000 0.898 100 Y N 0.260 120.615 120.300 0.091 0.000 2.662 100 Y HA 0.332 4.882 4.550 -0.000 0.000 0.334 100 Y C -1.063 174.935 175.900 0.162 0.000 1.185 100 Y CA -1.212 56.941 58.100 0.087 0.000 1.074 100 Y CB 1.614 40.115 38.460 0.069 0.000 1.330 100 Y HN 0.138 nan 8.280 nan 0.000 0.458 101 K N 5.166 125.299 120.400 -0.446 0.000 2.268 101 K HA 0.487 4.807 4.320 -0.000 0.000 0.276 101 K C -1.428 175.008 176.600 -0.272 0.000 1.080 101 K CA -0.405 55.670 56.287 -0.353 0.000 0.910 101 K CB 0.084 32.290 32.500 -0.490 0.000 1.163 101 K HN 0.411 nan 8.250 nan 0.000 0.465 102 F N 2.610 122.530 119.950 -0.050 0.000 2.541 102 F HA 0.632 5.158 4.527 -0.000 0.000 0.331 102 F C -0.725 175.193 175.800 0.197 0.000 1.057 102 F CA -1.596 56.445 58.000 0.068 0.000 0.975 102 F CB 0.412 39.435 39.000 0.038 0.000 1.246 102 F HN 0.073 nan 8.300 nan 0.000 0.484 103 I N 1.035 121.709 120.570 0.172 0.000 2.385 103 I HA 0.255 4.424 4.170 -0.000 0.000 0.294 103 I C -0.234 175.895 176.117 0.020 0.000 0.988 103 I CA -0.589 60.660 61.300 -0.086 0.000 1.265 103 I CB 1.371 39.264 38.000 -0.177 0.000 1.388 103 I HN 0.626 nan 8.210 nan 0.000 0.480 104 E N 4.938 125.001 120.200 -0.229 0.000 1.993 104 E HA 0.308 4.658 4.350 -0.000 0.000 0.271 104 E C -0.967 175.465 176.600 -0.281 0.000 1.008 104 E CA -0.472 55.818 56.400 -0.184 0.000 0.814 104 E CB 0.930 30.360 29.700 -0.451 0.000 1.098 104 E HN 0.350 nan 8.360 nan 0.000 0.407 105 V N 3.190 123.048 119.914 -0.094 0.000 2.637 105 V HA 0.001 4.121 4.120 -0.000 0.000 0.296 105 V C 1.408 177.427 176.094 -0.126 0.000 1.046 105 V CA 0.540 62.728 62.300 -0.186 0.000 1.066 105 V CB 1.102 32.754 31.823 -0.285 0.000 0.968 105 V HN 0.806 nan 8.190 nan 0.000 0.483 106 T N -1.293 113.179 114.554 -0.136 0.000 2.959 106 T HA 0.174 4.524 4.350 -0.000 0.000 0.254 106 T C 0.106 174.781 174.700 -0.041 0.000 1.003 106 T CA 0.197 62.266 62.100 -0.051 0.000 0.950 106 T CB 0.199 69.064 68.868 -0.005 0.000 1.090 106 T HN 0.603 nan 8.240 nan 0.000 0.503 107 D N 0.660 121.005 120.400 -0.092 0.000 2.473 107 D HA 0.664 5.304 4.640 -0.000 0.000 0.253 107 D C 0.414 176.630 176.300 -0.140 0.000 1.233 107 D CA -0.505 53.446 54.000 -0.081 0.000 0.908 107 D CB 1.504 42.259 40.800 -0.074 0.000 1.170 107 D HN 0.106 nan 8.370 nan 0.000 0.558 108 A N 3.567 126.327 122.820 -0.100 0.000 2.303 108 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 108 A C 1.573 179.114 177.584 -0.070 0.000 1.205 108 A CA 0.041 51.979 52.037 -0.166 0.000 0.875 108 A CB -0.005 18.931 19.000 -0.107 0.000 0.910 108 A HN 0.564 nan 8.150 nan 0.000 0.501 109 D N 1.663 122.048 120.400 -0.025 0.000 2.633 109 D HA -0.258 4.382 4.640 -0.000 0.000 0.206 109 D C 0.865 177.165 176.300 0.001 0.000 1.055 109 D CA 2.195 56.195 54.000 0.000 0.000 0.903 109 D CB -0.660 40.133 40.800 -0.012 0.000 1.115 109 D HN 0.446 nan 8.370 nan 0.000 0.479 110 D N -0.534 119.850 120.400 -0.026 0.000 2.369 110 D HA -0.157 4.483 4.640 -0.000 0.000 0.213 110 D C 1.380 177.685 176.300 0.008 0.000 0.982 110 D CA 0.273 54.263 54.000 -0.017 0.000 0.931 110 D CB -0.095 40.678 40.800 -0.044 0.000 0.889 110 D HN 0.090 nan 8.370 nan 0.000 0.487 111 L N 0.478 121.704 121.223 0.005 0.000 2.685 111 L HA 0.152 4.492 4.340 -0.000 0.000 0.233 111 L C 0.197 177.152 176.870 0.141 0.000 1.173 111 L CA 0.251 55.129 54.840 0.063 0.000 0.961 111 L CB -0.201 41.842 42.059 -0.027 0.000 1.217 111 L HN -0.207 nan 8.230 nan 0.000 0.478 112 E N 0.932 121.195 120.200 0.105 0.000 2.349 112 E HA 0.294 4.644 4.350 -0.000 0.000 0.265 112 E C -1.701 174.954 176.600 0.092 0.000 1.064 112 E CA -1.487 54.976 56.400 0.105 0.000 0.886 112 E CB 0.886 30.628 29.700 0.070 0.000 1.036 112 E HN 0.106 nan 8.360 nan 0.000 0.413 113 P HA 0.210 nan 4.420 nan 0.000 0.282 113 P C 0.923 178.279 177.300 0.092 0.000 1.373 113 P CA 0.004 63.149 63.100 0.076 0.000 1.001 113 P CB 0.416 32.144 31.700 0.047 0.000 1.489 114 I N -0.221 120.432 120.570 0.140 0.000 2.163 114 I HA -0.265 3.904 4.170 -0.000 0.000 0.243 114 I C 2.498 178.735 176.117 0.201 0.000 1.085 114 I CA 1.566 62.975 61.300 0.181 0.000 1.347 114 I CB -1.153 36.987 38.000 0.234 0.000 1.044 114 I HN -0.083 nan 8.210 nan 0.000 0.408 115 Y N 1.656 121.996 120.300 0.066 0.000 2.036 115 Y HA -0.355 4.195 4.550 -0.000 0.000 0.273 115 Y C 2.947 178.705 175.900 -0.236 0.000 1.135 115 Y CA 1.869 59.904 58.100 -0.110 0.000 1.106 115 Y CB -1.038 37.422 38.460 -0.000 0.000 0.976 115 Y HN 0.324 nan 8.280 nan 0.000 0.483 116 S N -0.898 114.690 115.700 -0.187 0.000 2.419 116 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 116 S C 2.163 176.629 174.600 -0.223 0.000 1.016 116 S CA 1.021 59.045 58.200 -0.292 0.000 0.974 116 S CB -1.265 61.858 63.200 -0.128 0.000 0.786 116 S HN 0.545 nan 8.310 nan 0.000 0.492 117 G N 0.292 109.022 108.800 -0.117 0.000 2.920 117 G HA2 0.370 4.330 3.960 -0.000 0.000 0.208 117 G HA3 0.370 4.330 3.960 -0.000 0.000 0.208 117 G C 0.351 175.205 174.900 -0.076 0.000 1.159 117 G CA 0.101 45.159 45.100 -0.070 0.000 0.784 117 G HN 0.524 nan 8.290 nan 0.000 0.535 118 S N -0.837 114.767 115.700 -0.159 0.000 2.798 118 S HA 0.492 4.962 4.470 -0.000 0.000 0.312 118 S C 0.342 174.735 174.600 -0.346 0.000 1.122 118 S CA -0.631 57.485 58.200 -0.139 0.000 0.949 118 S CB 1.725 64.952 63.200 0.045 0.000 1.235 118 S HN 0.038 nan 8.310 nan 0.000 0.552 119 E N 0.451 120.426 120.200 -0.374 0.000 2.473 119 E HA 0.196 4.546 4.350 -0.000 0.000 0.204 119 E C 0.029 176.191 176.600 -0.730 0.000 0.994 119 E CA -0.093 56.000 56.400 -0.512 0.000 0.945 119 E CB -0.002 29.508 29.700 -0.316 0.000 0.990 119 E HN 0.577 nan 8.360 nan 0.000 0.493 120 F N 0.818 120.310 119.950 -0.764 0.000 2.506 120 F HA 0.215 4.742 4.527 -0.000 0.000 0.351 120 F C 0.936 176.551 175.800 -0.308 0.000 1.136 120 F CA -0.391 57.251 58.000 -0.597 0.000 1.298 120 F CB 0.731 39.498 39.000 -0.389 0.000 1.145 120 F HN -0.322 nan 8.300 nan 0.000 0.593 121 D N 1.681 121.983 120.400 -0.162 0.000 2.197 121 D HA 0.211 4.851 4.640 -0.000 0.000 0.212 121 D C 0.969 177.206 176.300 -0.105 0.000 0.963 121 D CA 1.292 55.209 54.000 -0.139 0.000 0.864 121 D CB 0.158 40.890 40.800 -0.114 0.000 1.009 121 D HN 0.755 nan 8.370 nan 0.000 0.479 122 G N -0.481 108.072 108.800 -0.413 0.000 2.870 122 G HA2 0.648 4.608 3.960 -0.000 0.000 0.299 122 G HA3 0.648 4.608 3.960 -0.000 0.000 0.299 122 G C -1.406 173.116 174.900 -0.630 0.000 1.324 122 G CA -0.580 43.916 45.100 -1.007 0.000 0.808 122 G HN 0.007 nan 8.290 nan 0.000 0.535 123 I N -0.026 119.961 120.570 -0.972 0.000 2.689 123 I HA 0.498 4.668 4.170 -0.000 0.000 0.299 123 I C -1.166 174.660 176.117 -0.485 0.000 1.059 123 I CA -0.743 60.233 61.300 -0.541 0.000 1.055 123 I CB 2.653 40.373 38.000 -0.467 0.000 1.243 123 I HN 0.295 nan 8.210 nan 0.000 0.425 124 L N 4.444 125.335 121.223 -0.554 0.000 2.345 124 L HA 0.626 4.966 4.340 -0.000 0.000 0.274 124 L C 0.216 176.951 176.870 -0.226 0.000 0.999 124 L CA -0.349 54.152 54.840 -0.566 0.000 0.849 124 L CB 1.201 42.680 42.059 -0.967 0.000 1.220 124 L HN 0.742 nan 8.230 nan 0.000 0.422 125 G N 4.723 113.488 108.800 -0.058 0.000 2.365 125 G HA2 0.339 4.298 3.960 -0.000 0.000 0.249 125 G HA3 0.339 4.298 3.960 -0.000 0.000 0.249 125 G C 0.051 174.968 174.900 0.029 0.000 1.288 125 G CA -0.305 44.818 45.100 0.039 0.000 0.887 125 G HN 0.711 nan 8.290 nan 0.000 0.524 126 L N 3.048 124.306 121.223 0.059 0.000 3.202 126 L HA 0.310 4.650 4.340 -0.000 0.000 0.278 126 L C 1.399 178.492 176.870 0.373 0.000 1.268 126 L CA -0.403 54.470 54.840 0.054 0.000 1.034 126 L CB 0.360 42.245 42.059 -0.289 0.000 1.407 126 L HN 0.656 nan 8.230 nan 0.000 0.581 127 G N -1.108 107.869 108.800 0.297 0.000 2.606 127 G HA2 0.324 4.284 3.960 -0.000 0.000 0.262 127 G HA3 0.324 4.284 3.960 -0.000 0.000 0.262 127 G C -1.470 173.540 174.900 0.184 0.000 1.394 127 G CA -0.415 44.870 45.100 0.309 0.000 1.044 127 G HN -0.001 nan 8.290 nan 0.000 0.553 128 W N -0.706 120.580 121.300 -0.024 0.000 2.375 128 W HA 0.505 5.165 4.660 -0.000 0.000 0.336 128 W C 1.595 178.126 176.519 0.021 0.000 1.160 128 W CA -0.751 56.604 57.345 0.017 0.000 1.266 128 W CB 1.515 30.906 29.460 -0.116 0.000 1.195 128 W HN 0.588 nan 8.180 nan 0.000 0.599 129 K N 0.553 121.094 120.400 0.235 0.000 2.228 129 K HA -0.260 4.060 4.320 -0.000 0.000 0.205 129 K C 0.933 177.598 176.600 0.108 0.000 1.045 129 K CA 2.073 58.441 56.287 0.135 0.000 0.931 129 K CB -0.019 32.542 32.500 0.103 0.000 0.727 129 K HN 0.445 nan 8.250 nan 0.000 0.458 130 D N 0.288 120.763 120.400 0.125 0.000 2.312 130 D HA -0.110 4.530 4.640 -0.000 0.000 0.211 130 D C 1.638 177.965 176.300 0.046 0.000 0.964 130 D CA 0.566 54.608 54.000 0.069 0.000 0.877 130 D CB 0.164 40.995 40.800 0.051 0.000 0.924 130 D HN 0.205 nan 8.370 nan 0.000 0.515 131 L N 0.866 122.112 121.223 0.040 0.000 2.307 131 L HA 0.042 4.381 4.340 -0.000 0.000 0.211 131 L C 0.793 177.655 176.870 -0.013 0.000 1.099 131 L CA 0.387 55.205 54.840 -0.037 0.000 0.816 131 L CB -0.225 41.727 42.059 -0.179 0.000 0.952 131 L HN -0.176 nan 8.230 nan 0.000 0.455 132 S N -0.069 115.651 115.700 0.032 0.000 2.564 132 S HA 0.270 4.739 4.470 -0.000 0.000 0.278 132 S C -0.064 174.567 174.600 0.052 0.000 1.333 132 S CA -0.612 57.620 58.200 0.053 0.000 1.048 132 S CB 0.680 63.925 63.200 0.075 0.000 0.900 132 S HN 0.157 nan 8.310 nan 0.000 0.505 133 I N 3.175 123.786 120.570 0.069 0.000 2.315 133 I HA 0.627 4.797 4.170 -0.000 0.000 0.291 133 I C 0.971 177.199 176.117 0.185 0.000 1.006 133 I CA 0.833 62.181 61.300 0.081 0.000 1.265 133 I CB 0.419 38.437 38.000 0.030 0.000 1.387 133 I HN 1.105 nan 8.210 nan 0.000 0.475 134 G N 4.311 113.191 108.800 0.133 0.000 2.192 134 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.193 134 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.193 134 G C 0.506 175.377 174.900 -0.047 0.000 0.999 134 G CA 0.057 45.210 45.100 0.088 0.000 0.659 134 G HN 1.390 nan 8.290 nan 0.000 0.503 135 S N -0.119 115.580 115.700 -0.001 0.000 3.341 135 S HA -0.162 4.308 4.470 -0.000 0.000 0.414 135 S C 0.438 175.010 174.600 -0.046 0.000 0.869 135 S CA 0.986 59.179 58.200 -0.012 0.000 1.349 135 S CB -1.377 61.814 63.200 -0.016 0.000 0.938 135 S HN 1.121 nan 8.310 nan 0.000 0.615 136 I N 3.013 123.565 120.570 -0.029 0.000 2.648 136 I HA 0.515 4.684 4.170 -0.000 0.000 0.304 136 I C 0.533 176.671 176.117 0.035 0.000 1.009 136 I CA -0.767 60.506 61.300 -0.046 0.000 1.114 136 I CB 1.548 39.483 38.000 -0.109 0.000 1.293 136 I HN 0.361 nan 8.210 nan 0.000 0.449 137 D N 5.104 125.544 120.400 0.066 0.000 2.232 137 D HA 0.316 4.956 4.640 -0.000 0.000 0.242 137 D C -2.315 174.033 176.300 0.079 0.000 1.093 137 D CA -1.051 52.978 54.000 0.048 0.000 0.845 137 D CB 1.457 42.263 40.800 0.009 0.000 1.124 137 D HN 0.107 nan 8.370 nan 0.000 0.467 138 P HA -0.127 nan 4.420 nan 0.000 0.266 138 P C 1.270 178.435 177.300 -0.225 0.000 1.180 138 P CA -0.089 62.951 63.100 -0.100 0.000 0.765 138 P CB 0.825 32.371 31.700 -0.256 0.000 0.806 139 V N 3.166 122.892 119.914 -0.314 0.000 2.392 139 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 139 V C 2.227 178.136 176.094 -0.309 0.000 1.059 139 V CA 1.908 63.927 62.300 -0.469 0.000 1.051 139 V CB -0.858 30.677 31.823 -0.479 0.000 0.658 139 V HN 0.413 nan 8.190 nan 0.000 0.455 140 V N -0.238 119.517 119.914 -0.265 0.000 2.270 140 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 140 V C 2.429 178.327 176.094 -0.327 0.000 1.043 140 V CA 1.947 64.124 62.300 -0.205 0.000 1.014 140 V CB -0.412 31.437 31.823 0.044 0.000 0.645 140 V HN 0.414 nan 8.190 nan 0.000 0.447 141 V N -0.117 119.444 119.914 -0.590 0.000 2.255 141 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 141 V C 2.490 178.436 176.094 -0.248 0.000 1.051 141 V CA 2.400 64.405 62.300 -0.492 0.000 1.018 141 V CB -0.716 30.773 31.823 -0.557 0.000 0.641 141 V HN 0.549 nan 8.190 nan 0.000 0.445 142 E N 0.300 120.372 120.200 -0.213 0.000 2.031 142 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 142 E C 2.109 178.639 176.600 -0.118 0.000 0.994 142 E CA 1.363 57.685 56.400 -0.130 0.000 0.800 142 E CB -0.463 29.169 29.700 -0.113 0.000 0.752 142 E HN 0.495 nan 8.360 nan 0.000 0.447 143 L N 0.189 121.325 121.223 -0.145 0.000 2.129 143 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 143 L C 2.308 179.134 176.870 -0.073 0.000 1.087 143 L CA 1.445 56.221 54.840 -0.106 0.000 0.757 143 L CB -0.327 41.664 42.059 -0.112 0.000 0.896 143 L HN 0.115 nan 8.230 nan 0.000 0.434 144 K N 0.572 120.923 120.400 -0.082 0.000 2.116 144 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 144 K C 1.861 178.437 176.600 -0.041 0.000 1.052 144 K CA 1.322 57.578 56.287 -0.051 0.000 0.952 144 K CB 0.030 32.501 32.500 -0.049 0.000 0.729 144 K HN 0.090 nan 8.250 nan 0.000 0.446 145 K N 0.233 120.601 120.400 -0.052 0.000 2.439 145 K HA -0.053 4.267 4.320 -0.000 0.000 0.197 145 K C 1.367 177.950 176.600 -0.027 0.000 1.041 145 K CA 0.867 57.133 56.287 -0.035 0.000 0.970 145 K CB 0.135 32.612 32.500 -0.038 0.000 0.773 145 K HN 0.309 nan 8.250 nan 0.000 0.479 146 Q N 0.247 120.027 119.800 -0.032 0.000 2.282 146 Q HA 0.098 4.438 4.340 -0.000 0.000 0.206 146 Q C -0.438 175.551 176.000 -0.019 0.000 0.878 146 Q CA -0.280 55.508 55.803 -0.023 0.000 0.944 146 Q CB 0.482 29.204 28.738 -0.028 0.000 1.100 146 Q HN 0.198 nan 8.270 nan 0.000 0.509 147 N N 1.356 120.045 118.700 -0.019 0.000 2.716 147 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 147 N C 0.137 175.639 175.510 -0.013 0.000 1.033 147 N CA 0.847 53.889 53.050 -0.014 0.000 0.727 147 N CB -0.294 38.188 38.487 -0.008 0.000 0.950 147 N HN 0.351 nan 8.380 nan 0.000 0.541 148 K N -0.641 119.748 120.400 -0.019 0.000 2.352 148 K HA 0.186 4.506 4.320 -0.000 0.000 0.194 148 K C 0.739 177.329 176.600 -0.017 0.000 1.038 148 K CA 0.099 56.375 56.287 -0.018 0.000 1.023 148 K CB 0.906 33.391 32.500 -0.026 0.000 0.840 148 K HN 0.239 nan 8.250 nan 0.000 0.519 149 I N 1.282 121.842 120.570 -0.016 0.000 2.545 149 I HA 0.091 4.261 4.170 -0.000 0.000 0.292 149 I C 0.356 176.474 176.117 0.001 0.000 1.040 149 I CA -0.460 60.836 61.300 -0.007 0.000 1.068 149 I CB 2.029 40.024 38.000 -0.009 0.000 1.251 149 I HN -0.175 nan 8.210 nan 0.000 0.424 150 D N 4.002 124.407 120.400 0.008 0.000 2.097 150 D HA -0.052 4.588 4.640 -0.000 0.000 0.195 150 D C 0.105 176.418 176.300 0.021 0.000 0.989 150 D CA 1.602 55.609 54.000 0.012 0.000 0.827 150 D CB 0.145 40.953 40.800 0.012 0.000 0.966 150 D HN 0.464 nan 8.370 nan 0.000 0.456 151 N N -0.915 117.805 118.700 0.033 0.000 2.381 151 N HA 0.491 5.231 4.740 -0.000 0.000 0.294 151 N C -0.989 174.560 175.510 0.066 0.000 1.216 151 N CA -0.503 52.577 53.050 0.049 0.000 0.803 151 N CB 2.024 40.546 38.487 0.058 0.000 1.372 151 N HN -0.156 nan 8.380 nan 0.000 0.500 152 A N 1.282 124.156 122.820 0.090 0.000 3.094 152 A HA 0.508 4.828 4.320 -0.000 0.000 0.288 152 A C -0.602 177.154 177.584 0.286 0.000 1.519 152 A CA -0.168 51.945 52.037 0.126 0.000 1.227 152 A CB -1.095 17.949 19.000 0.074 0.000 1.175 152 A HN 0.489 nan 8.150 nan 0.000 0.568 153 L N -1.616 119.758 121.223 0.251 0.000 2.710 153 L HA 0.983 5.323 4.340 -0.000 0.000 0.260 153 L C -1.006 175.970 176.870 0.176 0.000 0.993 153 L CA -1.152 53.793 54.840 0.176 0.000 0.877 153 L CB 0.903 42.996 42.059 0.057 0.000 1.461 153 L HN 0.427 nan 8.230 nan 0.000 0.413 154 F N -2.399 117.575 119.950 0.039 0.000 2.631 154 F HA 0.917 5.444 4.527 -0.000 0.000 0.308 154 F C -0.573 175.169 175.800 -0.096 0.000 1.097 154 F CA -0.799 57.162 58.000 -0.065 0.000 0.952 154 F CB 1.753 40.662 39.000 -0.152 0.000 1.307 154 F HN 0.613 nan 8.300 nan 0.000 0.450 155 T N 2.423 117.013 114.554 0.061 0.000 2.856 155 T HA 0.641 4.991 4.350 -0.000 0.000 0.283 155 T C -1.752 172.879 174.700 -0.115 0.000 1.008 155 T CA -0.285 61.794 62.100 -0.035 0.000 0.997 155 T CB 0.803 69.785 68.868 0.190 0.000 0.992 155 T HN 0.462 nan 8.240 nan 0.000 0.454 156 F N 2.943 122.830 119.950 -0.104 0.000 2.520 156 F HA 0.613 5.139 4.527 -0.000 0.000 0.322 156 F C -0.791 174.973 175.800 -0.061 0.000 1.103 156 F CA -1.075 56.888 58.000 -0.062 0.000 0.926 156 F CB 1.565 40.541 39.000 -0.040 0.000 1.154 156 F HN 0.469 nan 8.300 nan 0.000 0.453 157 Y N 4.879 125.250 120.300 0.119 0.000 2.421 157 Y HA 0.748 5.298 4.550 -0.000 0.000 0.339 157 Y C -1.973 173.919 175.900 -0.013 0.000 0.996 157 Y CA -1.515 56.605 58.100 0.034 0.000 1.046 157 Y CB 1.327 39.661 38.460 -0.209 0.000 1.226 157 Y HN 0.457 nan 8.280 nan 0.000 0.445 158 L N 8.533 129.415 121.223 -0.568 0.000 2.408 158 L HA 0.612 4.952 4.340 -0.000 0.000 0.268 158 L C -2.318 174.206 176.870 -0.577 0.000 0.986 158 L CA -1.699 52.784 54.840 -0.595 0.000 0.820 158 L CB 2.721 44.372 42.059 -0.680 0.000 1.303 158 L HN 0.424 nan 8.230 nan 0.000 0.411 159 P HA 0.327 nan 4.420 nan 0.000 0.288 159 P C -0.788 176.475 177.300 -0.062 0.000 1.334 159 P CA -0.082 62.894 63.100 -0.207 0.000 0.810 159 P CB 1.702 33.279 31.700 -0.205 0.000 2.047 160 V N 0.383 120.247 119.914 -0.082 0.000 2.739 160 V HA 0.256 4.376 4.120 -0.000 0.000 0.293 160 V C 0.609 176.715 176.094 0.021 0.000 1.199 160 V CA -0.334 61.952 62.300 -0.023 0.000 0.931 160 V CB 0.852 32.643 31.823 -0.053 0.000 1.052 160 V HN 0.590 nan 8.190 nan 0.000 0.441 161 H N 3.756 122.781 119.070 -0.075 0.000 1.455 161 H HA -0.327 4.229 4.556 -0.000 0.000 0.090 161 H C 1.510 176.782 175.328 -0.093 0.000 0.566 161 H CA 3.145 59.134 56.048 -0.099 0.000 1.901 161 H CB -0.557 29.149 29.762 -0.094 0.000 2.257 161 H HN 1.000 nan 8.280 nan 0.000 0.961 162 D N -0.467 119.973 120.400 0.066 0.000 2.626 162 D HA 0.106 4.746 4.640 -0.000 0.000 0.274 162 D C 1.776 178.049 176.300 -0.045 0.000 1.045 162 D CA 0.657 54.656 54.000 -0.002 0.000 0.925 162 D CB -0.009 40.773 40.800 -0.030 0.000 1.260 162 D HN 0.188 nan 8.370 nan 0.000 0.490 163 K N 0.503 120.830 120.400 -0.121 0.000 2.413 163 K HA -0.320 4.000 4.320 -0.000 0.000 0.205 163 K C -0.022 176.416 176.600 -0.270 0.000 0.830 163 K CA 2.591 58.693 56.287 -0.309 0.000 0.991 163 K CB -0.669 31.488 32.500 -0.572 0.000 1.171 163 K HN 0.718 nan 8.250 nan 0.000 0.553 164 H N -5.216 113.901 119.070 0.079 0.000 4.270 164 H HA 0.571 5.127 4.556 -0.000 0.000 0.426 164 H C -1.537 173.810 175.328 0.031 0.000 1.388 164 H CA -0.572 55.534 56.048 0.096 0.000 0.906 164 H CB 1.172 31.051 29.762 0.195 0.000 1.117 164 H HN -0.121 nan 8.280 nan 0.000 0.791 165 V N 1.702 121.697 119.914 0.136 0.000 2.675 165 V HA 0.475 4.595 4.120 -0.000 0.000 0.266 165 V C 0.174 176.080 176.094 -0.314 0.000 0.974 165 V CA 0.065 62.332 62.300 -0.056 0.000 0.890 165 V CB 0.335 32.120 31.823 -0.062 0.000 1.055 165 V HN 1.075 nan 8.190 nan 0.000 0.477 166 G N 5.132 113.827 108.800 -0.175 0.000 3.291 166 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.224 166 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.224 166 G C -0.858 173.804 174.900 -0.396 0.000 1.178 166 G CA 0.745 45.703 45.100 -0.237 0.000 0.862 166 G HN 0.842 nan 8.290 nan 0.000 0.546 167 Y N -0.347 120.057 120.300 0.174 0.000 2.373 167 Y HA 0.392 4.942 4.550 -0.000 0.000 0.336 167 Y C 0.070 175.952 175.900 -0.029 0.000 0.979 167 Y CA -1.017 57.154 58.100 0.118 0.000 1.080 167 Y CB 2.195 40.799 38.460 0.240 0.000 1.190 167 Y HN 0.526 nan 8.280 nan 0.000 0.446 168 L N 4.505 125.682 121.223 -0.075 0.000 2.270 168 L HA 0.538 4.877 4.340 -0.000 0.000 0.286 168 L C -0.553 176.192 176.870 -0.208 0.000 1.059 168 L CA -0.028 54.521 54.840 -0.486 0.000 0.839 168 L CB 0.199 41.707 42.059 -0.918 0.000 1.221 168 L HN 0.583 nan 8.230 nan 0.000 0.431 169 T N 6.083 120.612 114.554 -0.042 0.000 2.749 169 T HA 0.566 4.916 4.350 -0.000 0.000 0.287 169 T C 0.218 174.948 174.700 0.051 0.000 0.970 169 T CA -0.177 61.969 62.100 0.076 0.000 0.980 169 T CB 0.668 69.699 68.868 0.271 0.000 0.924 169 T HN 0.424 nan 8.240 nan 0.000 0.456 170 I N 1.991 122.574 120.570 0.021 0.000 2.460 170 I HA 0.557 4.727 4.170 -0.000 0.000 0.298 170 I C 1.338 177.492 176.117 0.061 0.000 0.989 170 I CA -0.178 61.159 61.300 0.062 0.000 1.173 170 I CB 1.582 39.580 38.000 -0.003 0.000 1.338 170 I HN 0.888 nan 8.210 nan 0.000 0.456 171 G N 3.840 112.693 108.800 0.087 0.000 2.317 171 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.227 171 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.227 171 G C 0.276 175.212 174.900 0.060 0.000 1.042 171 G CA -0.158 44.979 45.100 0.061 0.000 0.623 171 G HN 1.172 nan 8.290 nan 0.000 0.509 172 G N -0.999 107.842 108.800 0.070 0.000 2.645 172 G HA2 0.650 4.610 3.960 -0.000 0.000 0.292 172 G HA3 0.650 4.610 3.960 -0.000 0.000 0.292 172 G C -1.281 173.686 174.900 0.111 0.000 1.415 172 G CA -0.468 44.675 45.100 0.072 0.000 0.785 172 G HN 0.714 nan 8.290 nan 0.000 0.483 173 I N 0.678 121.321 120.570 0.122 0.000 2.460 173 I HA 0.368 4.538 4.170 -0.000 0.000 0.298 173 I C -0.499 175.670 176.117 0.086 0.000 0.989 173 I CA -0.816 60.606 61.300 0.203 0.000 1.173 173 I CB 2.011 40.171 38.000 0.266 0.000 1.338 173 I HN 0.245 nan 8.210 nan 0.000 0.456 174 E N 3.968 124.192 120.200 0.040 0.000 2.156 174 E HA 0.268 4.618 4.350 -0.000 0.000 0.279 174 E C 0.186 176.554 176.600 -0.387 0.000 0.965 174 E CA -0.251 55.964 56.400 -0.309 0.000 0.789 174 E CB 2.003 31.201 29.700 -0.837 0.000 1.098 174 E HN 0.534 nan 8.360 nan 0.000 0.397 175 S N 2.494 117.961 115.700 -0.387 0.000 2.343 175 S HA -0.167 4.303 4.470 -0.000 0.000 0.219 175 S C 1.277 175.480 174.600 -0.662 0.000 1.033 175 S CA 1.571 59.475 58.200 -0.493 0.000 1.014 175 S CB -0.123 62.885 63.200 -0.321 0.000 0.915 175 S HN 0.679 nan 8.310 nan 0.000 0.435 176 D N 0.259 120.335 120.400 -0.540 0.000 2.417 176 D HA -0.169 4.470 4.640 -0.000 0.000 0.225 176 D C 1.132 177.151 176.300 -0.469 0.000 0.983 176 D CA 0.731 54.444 54.000 -0.477 0.000 0.949 176 D CB -0.254 40.283 40.800 -0.439 0.000 0.879 176 D HN 0.301 nan 8.370 nan 0.000 0.520 177 F N 1.135 120.670 119.950 -0.691 0.000 2.104 177 F HA 0.067 4.594 4.527 -0.000 0.000 0.288 177 F C 1.365 176.775 175.800 -0.650 0.000 1.107 177 F CA -0.240 57.256 58.000 -0.840 0.000 1.208 177 F CB -1.062 37.183 39.000 -1.259 0.000 1.033 177 F HN -0.028 nan 8.300 nan 0.000 0.478 178 Y N 0.308 120.377 120.300 -0.386 0.000 2.518 178 Y HA 0.536 5.086 4.550 -0.000 0.000 0.332 178 Y C -0.236 175.621 175.900 -0.072 0.000 1.276 178 Y CA -1.838 56.161 58.100 -0.168 0.000 1.418 178 Y CB -0.280 38.134 38.460 -0.077 0.000 1.527 178 Y HN 0.153 nan 8.280 nan 0.000 0.549 179 E N -0.002 120.327 120.200 0.215 0.000 2.923 179 E HA 0.607 4.957 4.350 -0.000 0.000 0.266 179 E C -0.532 176.178 176.600 0.184 0.000 1.157 179 E CA -0.633 55.840 56.400 0.121 0.000 0.795 179 E CB 0.622 30.363 29.700 0.069 0.000 1.454 179 E HN 1.184 nan 8.360 nan 0.000 0.386 180 G N 2.341 111.289 108.800 0.247 0.000 2.343 180 G HA2 0.244 4.204 3.960 -0.000 0.000 0.289 180 G HA3 0.244 4.204 3.960 -0.000 0.000 0.289 180 G C -3.183 171.865 174.900 0.246 0.000 1.295 180 G CA -0.814 44.406 45.100 0.199 0.000 0.869 180 G HN 0.260 nan 8.290 nan 0.000 0.522 181 P HA 0.596 nan 4.420 nan 0.000 0.296 181 P C -0.612 176.707 177.300 0.031 0.000 1.301 181 P CA -0.612 62.566 63.100 0.129 0.000 0.862 181 P CB 1.999 33.755 31.700 0.092 0.000 1.046 182 L N 2.615 123.812 121.223 -0.044 0.000 2.514 182 L HA 0.168 4.508 4.340 -0.000 0.000 0.280 182 L C 0.412 177.161 176.870 -0.201 0.000 1.223 182 L CA 1.504 56.196 54.840 -0.246 0.000 0.864 182 L CB -0.351 41.559 42.059 -0.250 0.000 1.118 182 L HN 0.482 nan 8.230 nan 0.000 0.494 183 T N 4.180 118.555 114.554 -0.298 0.000 2.879 183 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 183 T C -0.860 173.670 174.700 -0.283 0.000 0.993 183 T CA -0.331 61.688 62.100 -0.136 0.000 0.975 183 T CB 0.793 69.740 68.868 0.131 0.000 0.981 183 T HN 0.207 nan 8.240 nan 0.000 0.439 184 Y N 1.097 121.455 120.300 0.097 0.000 2.568 184 Y HA 0.666 5.216 4.550 -0.000 0.000 0.327 184 Y C 0.666 176.633 175.900 0.112 0.000 1.163 184 Y CA -1.037 57.109 58.100 0.077 0.000 1.219 184 Y CB 1.194 39.673 38.460 0.033 0.000 1.308 184 Y HN 0.401 nan 8.280 nan 0.000 0.503 185 E N 0.892 121.272 120.200 0.301 0.000 2.287 185 E HA 0.183 4.533 4.350 -0.000 0.000 0.274 185 E C -1.387 175.301 176.600 0.146 0.000 0.896 185 E CA -1.077 55.436 56.400 0.187 0.000 0.788 185 E CB 2.309 32.104 29.700 0.159 0.000 1.244 185 E HN 0.387 nan 8.360 nan 0.000 0.408 186 K N 1.817 122.272 120.400 0.092 0.000 2.469 186 K HA 0.109 4.429 4.320 -0.000 0.000 0.274 186 K C -0.411 176.206 176.600 0.027 0.000 0.983 186 K CA -0.300 56.018 56.287 0.052 0.000 0.974 186 K CB 0.309 32.822 32.500 0.021 0.000 0.913 186 K HN 0.255 nan 8.250 nan 0.000 0.493 187 L N 3.944 125.160 121.223 -0.011 0.000 2.371 187 L HA 0.221 4.560 4.340 -0.000 0.000 0.272 187 L C 1.458 178.260 176.870 -0.114 0.000 1.124 187 L CA 0.548 55.349 54.840 -0.066 0.000 0.816 187 L CB 0.765 42.710 42.059 -0.191 0.000 1.129 187 L HN 0.914 nan 8.230 nan 0.000 0.448 188 N N 0.405 119.016 118.700 -0.149 0.000 2.188 188 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 188 N C -0.012 175.292 175.510 -0.343 0.000 1.018 188 N CA 0.738 53.629 53.050 -0.265 0.000 0.858 188 N CB 0.250 38.534 38.487 -0.338 0.000 0.989 188 N HN 0.526 nan 8.380 nan 0.000 0.426 189 H N -1.704 117.282 119.070 -0.139 0.000 3.199 189 H HA 0.267 4.823 4.556 -0.000 0.000 0.292 189 H C -0.978 174.149 175.328 -0.335 0.000 1.600 189 H CA -0.502 55.443 56.048 -0.172 0.000 1.235 189 H CB 0.777 30.476 29.762 -0.106 0.000 1.839 189 H HN -0.044 nan 8.280 nan 0.000 0.623 190 D N 0.750 121.014 120.400 -0.227 0.000 2.804 190 D HA 0.209 4.849 4.640 -0.000 0.000 0.308 190 D C 1.010 177.051 176.300 -0.433 0.000 1.371 190 D CA 0.149 53.747 54.000 -0.669 0.000 0.823 190 D CB 0.828 41.229 40.800 -0.666 0.000 1.126 190 D HN 0.215 nan 8.370 nan 0.000 0.467 191 L N -0.469 120.665 121.223 -0.148 0.000 2.334 191 L HA 0.142 4.482 4.340 -0.000 0.000 0.195 191 L C 0.619 177.550 176.870 0.102 0.000 1.281 191 L CA 0.124 55.005 54.840 0.069 0.000 1.004 191 L CB -0.115 42.117 42.059 0.288 0.000 1.119 191 L HN -0.049 nan 8.230 nan 0.000 0.575 192 Y N -1.818 118.513 120.300 0.053 0.000 2.230 192 Y HA -0.029 4.521 4.550 -0.000 0.000 0.354 192 Y C -0.500 175.459 175.900 0.098 0.000 1.343 192 Y CA -0.609 57.590 58.100 0.166 0.000 1.693 192 Y CB -0.174 38.396 38.460 0.183 0.000 1.553 192 Y HN 0.094 nan 8.280 nan 0.000 0.599 193 W N 2.011 123.576 121.300 0.442 0.000 2.085 193 W HA 0.378 5.038 4.660 -0.000 0.000 0.392 193 W C -0.592 176.031 176.519 0.173 0.000 0.862 193 W CA -0.352 57.193 57.345 0.333 0.000 1.542 193 W CB -0.297 29.448 29.460 0.473 0.000 1.672 193 W HN 0.223 nan 8.180 nan 0.000 0.309 194 Q N 3.436 123.364 119.800 0.215 0.000 2.230 194 Q HA 0.692 5.032 4.340 -0.000 0.000 0.248 194 Q C -0.022 175.992 176.000 0.023 0.000 0.915 194 Q CA -0.828 55.023 55.803 0.079 0.000 0.900 194 Q CB 2.066 30.799 28.738 -0.008 0.000 1.229 194 Q HN 0.513 nan 8.270 nan 0.000 0.439 195 I N -2.360 118.196 120.570 -0.023 0.000 2.752 195 I HA 0.457 4.627 4.170 -0.000 0.000 0.295 195 I C -1.250 174.819 176.117 -0.081 0.000 1.219 195 I CA -1.120 60.152 61.300 -0.046 0.000 1.030 195 I CB 2.448 40.427 38.000 -0.034 0.000 1.259 195 I HN 0.321 nan 8.210 nan 0.000 0.423 196 D N 6.026 126.379 120.400 -0.078 0.000 2.308 196 D HA 0.600 5.240 4.640 -0.000 0.000 0.251 196 D C -0.757 175.511 176.300 -0.053 0.000 1.127 196 D CA 0.257 54.210 54.000 -0.079 0.000 0.876 196 D CB 2.030 42.785 40.800 -0.076 0.000 1.176 196 D HN 0.447 nan 8.370 nan 0.000 0.446 197 L N 1.785 122.974 121.223 -0.057 0.000 2.445 197 L HA 0.184 4.524 4.340 -0.000 0.000 0.262 197 L C -0.575 176.293 176.870 -0.003 0.000 0.974 197 L CA -0.977 53.861 54.840 -0.003 0.000 0.822 197 L CB 2.619 44.699 42.059 0.034 0.000 1.339 197 L HN 0.176 nan 8.230 nan 0.000 0.409 198 D N 2.848 123.293 120.400 0.076 0.000 2.352 198 D HA 0.359 4.999 4.640 -0.000 0.000 0.245 198 D C -0.539 175.884 176.300 0.206 0.000 1.224 198 D CA 0.158 54.214 54.000 0.093 0.000 0.879 198 D CB 0.487 41.353 40.800 0.111 0.000 1.057 198 D HN 0.210 nan 8.370 nan 0.000 0.491 199 I N 3.912 124.487 120.570 0.008 0.000 2.336 199 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 199 I C -0.251 175.805 176.117 -0.102 0.000 0.991 199 I CA -0.724 60.534 61.300 -0.069 0.000 1.227 199 I CB 1.041 38.756 38.000 -0.476 0.000 1.366 199 I HN 0.379 nan 8.210 nan 0.000 0.466 200 H N 5.023 123.957 119.070 -0.226 0.000 2.572 200 H HA 0.460 5.016 4.556 -0.000 0.000 0.359 200 H C -0.320 175.080 175.328 0.120 0.000 1.134 200 H CA -0.511 55.520 56.048 -0.029 0.000 1.187 200 H CB 2.153 31.934 29.762 0.030 0.000 1.597 200 H HN 0.438 nan 8.280 nan 0.000 0.524 201 F N 0.011 119.990 119.950 0.049 0.000 2.484 201 F HA 0.294 4.821 4.527 -0.000 0.000 0.268 201 F C 1.910 177.821 175.800 0.186 0.000 0.965 201 F CA 0.501 58.507 58.000 0.009 0.000 1.119 201 F CB 0.608 39.555 39.000 -0.088 0.000 1.153 201 F HN 0.682 nan 8.300 nan 0.000 0.689 202 G N -1.218 107.890 108.800 0.513 0.000 2.414 202 G HA2 0.101 4.061 3.960 -0.000 0.000 0.198 202 G HA3 0.101 4.061 3.960 -0.000 0.000 0.198 202 G C 0.759 175.828 174.900 0.282 0.000 1.399 202 G CA 0.279 45.618 45.100 0.399 0.000 0.618 202 G HN 0.182 nan 8.290 nan 0.000 1.054 203 K N -1.164 119.401 120.400 0.275 0.000 2.706 203 K HA 0.201 4.521 4.320 -0.000 0.000 0.179 203 K C -0.906 175.633 176.600 -0.101 0.000 1.768 203 K CA -0.332 55.977 56.287 0.038 0.000 1.281 203 K CB 0.375 32.824 32.500 -0.085 0.000 1.819 203 K HN 0.091 nan 8.250 nan 0.000 0.602 204 Y N 1.927 122.264 120.300 0.061 0.000 2.537 204 Y HA 0.216 4.766 4.550 -0.000 0.000 0.339 204 Y C -0.052 175.891 175.900 0.071 0.000 1.066 204 Y CA -0.177 57.882 58.100 -0.068 0.000 1.357 204 Y CB 1.067 39.257 38.460 -0.449 0.000 1.175 204 Y HN -0.240 nan 8.280 nan 0.000 0.525 205 V N 5.562 125.542 119.914 0.110 0.000 2.628 205 V HA 0.408 4.528 4.120 -0.000 0.000 0.306 205 V C -0.409 175.700 176.094 0.024 0.000 1.045 205 V CA -1.040 61.212 62.300 -0.080 0.000 0.905 205 V CB 1.813 33.430 31.823 -0.344 0.000 0.997 205 V HN 0.689 nan 8.190 nan 0.000 0.436 206 M N 4.364 123.844 119.600 -0.200 0.000 2.125 206 M HA 0.460 4.940 4.480 -0.000 0.000 0.321 206 M C -0.453 175.705 176.300 -0.236 0.000 0.983 206 M CA -0.181 54.968 55.300 -0.252 0.000 0.934 206 M CB 1.447 33.664 32.600 -0.638 0.000 1.542 206 M HN 0.606 nan 8.290 nan 0.000 0.424 207 Q N 3.988 123.707 119.800 -0.134 0.000 2.332 207 Q HA 0.127 4.467 4.340 -0.000 0.000 0.263 207 Q C -0.176 175.759 176.000 -0.108 0.000 0.979 207 Q CA 0.029 55.770 55.803 -0.104 0.000 0.885 207 Q CB 0.421 29.120 28.738 -0.064 0.000 1.218 207 Q HN 0.524 nan 8.270 nan 0.000 0.405 208 K N 0.523 120.868 120.400 -0.093 0.000 4.489 208 K HA -0.202 4.118 4.320 -0.000 0.000 0.276 208 K C -0.506 176.029 176.600 -0.108 0.000 0.763 208 K CA 0.677 56.912 56.287 -0.087 0.000 0.735 208 K CB -1.366 31.097 32.500 -0.063 0.000 1.902 208 K HN 0.730 nan 8.250 nan 0.000 0.411 209 A N 1.933 124.652 122.820 -0.168 0.000 2.286 209 A HA 0.306 4.626 4.320 -0.000 0.000 0.286 209 A C 0.521 178.039 177.584 -0.110 0.000 1.097 209 A CA -0.506 51.430 52.037 -0.170 0.000 0.821 209 A CB 0.485 19.229 19.000 -0.426 0.000 1.076 209 A HN 0.505 nan 8.150 nan 0.000 0.490 210 N N 0.994 119.666 118.700 -0.047 0.000 2.555 210 N HA 0.404 5.144 4.740 -0.000 0.000 0.244 210 N C -0.324 175.172 175.510 -0.023 0.000 1.114 210 N CA 0.254 53.269 53.050 -0.059 0.000 0.963 210 N CB 0.430 38.877 38.487 -0.067 0.000 1.276 210 N HN 0.694 nan 8.380 nan 0.000 0.510 211 A N 3.439 126.226 122.820 -0.054 0.000 2.310 211 A HA 0.385 4.705 4.320 -0.000 0.000 0.300 211 A C -0.164 177.387 177.584 -0.056 0.000 1.269 211 A CA -0.604 51.403 52.037 -0.050 0.000 0.909 211 A CB 0.186 19.107 19.000 -0.131 0.000 1.144 211 A HN 0.446 nan 8.150 nan 0.000 0.540 212 V N 3.862 123.762 119.914 -0.024 0.000 2.465 212 V HA 0.193 4.313 4.120 -0.000 0.000 0.279 212 V C 0.244 176.360 176.094 0.037 0.000 1.045 212 V CA -0.379 61.937 62.300 0.028 0.000 0.938 212 V CB 1.530 33.347 31.823 -0.010 0.000 0.986 212 V HN 0.584 nan 8.190 nan 0.000 0.467 213 V N 3.251 123.234 119.914 0.116 0.000 2.299 213 V HA 0.294 4.414 4.120 -0.000 0.000 0.255 213 V C -0.165 176.036 176.094 0.179 0.000 1.100 213 V CA -0.342 61.997 62.300 0.066 0.000 0.938 213 V CB 0.532 32.399 31.823 0.073 0.000 1.139 213 V HN 0.847 nan 8.190 nan 0.000 0.490 214 D N 3.019 123.479 120.400 0.100 0.000 2.441 214 D HA 0.265 4.905 4.640 -0.000 0.000 0.231 214 D C 1.246 177.548 176.300 0.004 0.000 1.073 214 D CA -0.048 54.014 54.000 0.103 0.000 0.850 214 D CB 1.957 42.840 40.800 0.137 0.000 1.062 214 D HN 0.492 nan 8.370 nan 0.000 0.524 215 S N 1.488 117.127 115.700 -0.102 0.000 2.561 215 S HA 0.033 4.503 4.470 -0.000 0.000 0.225 215 S C 1.733 176.258 174.600 -0.125 0.000 0.977 215 S CA 0.372 58.415 58.200 -0.262 0.000 0.926 215 S CB 0.203 62.959 63.200 -0.740 0.000 0.769 215 S HN 0.394 nan 8.310 nan 0.000 0.533 216 G N 0.375 109.149 108.800 -0.045 0.000 3.042 216 G HA2 0.286 4.246 3.960 -0.000 0.000 0.212 216 G HA3 0.286 4.246 3.960 -0.000 0.000 0.212 216 G C 0.036 174.945 174.900 0.015 0.000 1.166 216 G CA -0.025 45.063 45.100 -0.020 0.000 0.767 216 G HN 0.482 nan 8.290 nan 0.000 0.546 217 T N 0.273 114.851 114.554 0.041 0.000 2.809 217 T HA 0.314 4.664 4.350 -0.000 0.000 0.284 217 T C 1.070 175.818 174.700 0.080 0.000 0.992 217 T CA -0.397 61.737 62.100 0.057 0.000 0.957 217 T CB 1.770 70.674 68.868 0.060 0.000 0.942 217 T HN -0.018 nan 8.240 nan 0.000 0.439 218 S N 2.386 118.143 115.700 0.095 0.000 2.500 218 S HA 0.000 4.470 4.470 -0.000 0.000 0.239 218 S C 1.355 176.057 174.600 0.169 0.000 0.989 218 S CA 0.682 58.977 58.200 0.159 0.000 0.951 218 S CB -0.164 63.139 63.200 0.173 0.000 0.759 218 S HN 0.947 nan 8.310 nan 0.000 0.523 219 T N -1.478 113.125 114.554 0.082 0.000 2.647 219 T HA 0.581 4.931 4.350 -0.000 0.000 0.295 219 T C -0.827 173.923 174.700 0.083 0.000 1.126 219 T CA -0.946 61.205 62.100 0.085 0.000 1.040 219 T CB 0.763 69.582 68.868 -0.082 0.000 1.472 219 T HN -0.137 nan 8.240 nan 0.000 0.500 220 I N 1.627 122.254 120.570 0.095 0.000 2.371 220 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 220 I C 0.551 176.708 176.117 0.067 0.000 1.028 220 I CA -0.086 61.287 61.300 0.122 0.000 1.345 220 I CB 0.732 38.832 38.000 0.167 0.000 1.407 220 I HN 0.752 nan 8.210 nan 0.000 0.501 221 T N 5.416 119.998 114.554 0.047 0.000 2.925 221 T HA 0.799 5.149 4.350 -0.000 0.000 0.285 221 T C -0.258 174.338 174.700 -0.174 0.000 1.021 221 T CA -0.393 61.677 62.100 -0.050 0.000 1.042 221 T CB 1.842 70.674 68.868 -0.059 0.000 1.037 221 T HN 0.795 nan 8.240 nan 0.000 0.481 222 A N 3.801 126.445 122.820 -0.294 0.000 2.572 222 A HA 0.834 5.154 4.320 -0.000 0.000 0.295 222 A C -2.965 174.349 177.584 -0.450 0.000 1.072 222 A CA -1.800 49.840 52.037 -0.662 0.000 0.691 222 A CB 1.554 20.311 19.000 -0.405 0.000 1.291 222 A HN 0.541 nan 8.150 nan 0.000 0.404 223 P HA 0.151 nan 4.420 nan 0.000 0.276 223 P C 0.859 178.092 177.300 -0.111 0.000 1.243 223 P CA 0.314 63.268 63.100 -0.242 0.000 0.768 223 P CB 0.759 32.333 31.700 -0.210 0.000 0.856 224 T N 2.038 116.551 114.554 -0.068 0.000 2.684 224 T HA -0.278 4.072 4.350 -0.000 0.000 0.259 224 T C 1.832 176.543 174.700 0.018 0.000 1.086 224 T CA 2.492 64.580 62.100 -0.020 0.000 1.155 224 T CB -1.190 67.678 68.868 0.001 0.000 0.848 224 T HN 0.450 nan 8.240 nan 0.000 0.464 225 S N 0.989 116.705 115.700 0.028 0.000 2.404 225 S HA -0.170 4.300 4.470 -0.000 0.000 0.230 225 S C 1.576 176.217 174.600 0.068 0.000 1.046 225 S CA 1.818 60.050 58.200 0.052 0.000 1.135 225 S CB -0.797 62.441 63.200 0.063 0.000 1.056 225 S HN 0.546 nan 8.310 nan 0.000 0.426 226 F N 1.471 121.378 119.950 -0.071 0.000 2.269 226 F HA -0.048 4.478 4.527 -0.000 0.000 0.301 226 F C 1.820 177.546 175.800 -0.124 0.000 1.082 226 F CA 0.612 58.558 58.000 -0.089 0.000 1.360 226 F CB -0.264 38.678 39.000 -0.097 0.000 1.041 226 F HN 0.099 nan 8.300 nan 0.000 0.512 227 L N 0.836 122.114 121.223 0.091 0.000 1.988 227 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 227 L C 2.046 178.967 176.870 0.084 0.000 1.071 227 L CA 2.093 56.991 54.840 0.096 0.000 0.744 227 L CB -1.218 40.868 42.059 0.045 0.000 0.893 227 L HN 0.142 nan 8.230 nan 0.000 0.433 228 N N -0.521 118.235 118.700 0.093 0.000 2.060 228 N HA -0.234 4.506 4.740 -0.000 0.000 0.195 228 N C 0.347 175.829 175.510 -0.047 0.000 1.028 228 N CA 1.216 54.385 53.050 0.197 0.000 0.861 228 N CB -0.237 38.343 38.487 0.155 0.000 1.029 228 N HN 0.263 nan 8.380 nan 0.000 0.428 229 K N 0.062 120.320 120.400 -0.237 0.000 2.715 229 K HA 0.019 4.339 4.320 -0.000 0.000 0.248 229 K C -0.602 175.324 176.600 -1.124 0.000 1.276 229 K CA 0.105 56.050 56.287 -0.569 0.000 1.209 229 K CB -0.026 32.215 32.500 -0.432 0.000 1.509 229 K HN 0.268 nan 8.250 nan 0.000 0.261 230 F N -1.108 118.423 119.950 -0.698 0.000 2.225 230 F HA -0.029 4.497 4.527 -0.000 0.000 0.424 230 F C 0.515 176.271 175.800 -0.073 0.000 0.848 230 F CA -0.473 57.269 58.000 -0.430 0.000 0.855 230 F CB -0.198 38.687 39.000 -0.191 0.000 1.166 230 F HN 0.163 nan 8.300 nan 0.000 0.566 231 F N 2.429 122.316 119.950 -0.105 0.000 2.748 231 F HA 0.232 4.758 4.527 -0.000 0.000 0.299 231 F C 1.912 177.641 175.800 -0.118 0.000 1.154 231 F CA 1.370 59.321 58.000 -0.083 0.000 1.446 231 F CB -0.579 38.419 39.000 -0.005 0.000 1.112 231 F HN -0.001 nan 8.300 nan 0.000 0.584 232 R N 1.323 121.599 120.500 -0.373 0.000 2.127 232 R HA -0.118 4.222 4.340 -0.000 0.000 0.219 232 R C 2.015 178.156 176.300 -0.265 0.000 1.133 232 R CA 2.398 58.262 56.100 -0.393 0.000 0.890 232 R CB -1.249 28.903 30.300 -0.247 0.000 0.804 232 R HN 0.268 nan 8.270 nan 0.000 0.443 233 D N 0.304 120.604 120.400 -0.167 0.000 2.182 233 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 233 D C 0.680 176.894 176.300 -0.144 0.000 0.999 233 D CA 1.222 55.157 54.000 -0.108 0.000 0.850 233 D CB -0.464 40.305 40.800 -0.053 0.000 0.994 233 D HN 0.142 nan 8.370 nan 0.000 0.450 234 M N 1.577 121.045 119.600 -0.221 0.000 2.209 234 M HA -0.136 4.344 4.480 -0.000 0.000 0.361 234 M C 0.770 177.040 176.300 -0.049 0.000 1.211 234 M CA 0.303 55.504 55.300 -0.166 0.000 0.899 234 M CB -0.319 32.105 32.600 -0.295 0.000 1.817 234 M HN 0.087 nan 8.290 nan 0.000 0.476 235 N N 1.400 120.102 118.700 0.003 0.000 2.313 235 N HA 0.134 4.874 4.740 -0.000 0.000 0.207 235 N C -0.119 175.467 175.510 0.127 0.000 1.141 235 N CA -0.386 52.692 53.050 0.047 0.000 0.830 235 N CB -0.188 38.315 38.487 0.027 0.000 1.008 235 N HN 0.498 nan 8.380 nan 0.000 0.481 236 V N 0.985 121.004 119.914 0.176 0.000 2.644 236 V HA -0.044 4.076 4.120 -0.000 0.000 0.303 236 V C 0.354 176.574 176.094 0.209 0.000 1.058 236 V CA -0.094 62.328 62.300 0.202 0.000 1.228 236 V CB -0.513 31.447 31.823 0.228 0.000 0.861 236 V HN 0.280 nan 8.190 nan 0.000 0.484 237 I N 7.400 128.044 120.570 0.124 0.000 2.529 237 I HA 0.302 4.472 4.170 -0.000 0.000 0.284 237 I C 0.465 176.580 176.117 -0.003 0.000 1.082 237 I CA 0.207 61.550 61.300 0.071 0.000 1.406 237 I CB 0.726 38.754 38.000 0.046 0.000 1.405 237 I HN 0.707 nan 8.210 nan 0.000 0.548 238 K N 5.727 126.079 120.400 -0.080 0.000 2.207 238 K HA 0.489 4.809 4.320 -0.000 0.000 0.255 238 K C -1.086 175.404 176.600 -0.183 0.000 0.941 238 K CA -0.646 55.504 56.287 -0.228 0.000 0.825 238 K CB 1.944 34.253 32.500 -0.318 0.000 1.119 238 K HN 0.328 nan 8.250 nan 0.000 0.430 239 V N 4.617 124.393 119.914 -0.230 0.000 2.775 239 V HA 0.125 4.245 4.120 -0.000 0.000 0.299 239 V C -2.089 173.960 176.094 -0.075 0.000 1.062 239 V CA -1.769 60.458 62.300 -0.121 0.000 1.063 239 V CB 1.083 32.839 31.823 -0.112 0.000 0.994 239 V HN 0.801 nan 8.190 nan 0.000 0.483 240 P HA -0.095 nan 4.420 nan 0.000 0.220 240 P C -0.607 176.857 177.300 0.274 0.000 1.000 240 P CA 0.803 63.991 63.100 0.148 0.000 1.063 240 P CB -0.691 31.098 31.700 0.147 0.000 1.023 241 F N 1.948 121.868 119.950 -0.050 0.000 2.423 241 F HA -0.213 4.314 4.527 -0.000 0.000 0.403 241 F C 1.512 177.273 175.800 -0.065 0.000 1.142 241 F CA 0.951 58.927 58.000 -0.039 0.000 1.321 241 F CB -1.748 37.245 39.000 -0.013 0.000 1.934 241 F HN 0.343 nan 8.300 nan 0.000 0.782 242 L N -1.254 119.944 121.223 -0.042 0.000 4.081 242 L HA -0.309 4.030 4.340 -0.000 0.000 0.374 242 L C -1.108 175.603 176.870 -0.266 0.000 0.713 242 L CA 1.845 56.632 54.840 -0.089 0.000 2.809 242 L CB -1.923 40.194 42.059 0.096 0.000 0.820 242 L HN 0.419 nan 8.230 nan 0.000 0.697 243 P HA -0.242 nan 4.420 nan 0.000 0.250 243 P C 0.641 177.804 177.300 -0.228 0.000 0.775 243 P CA 3.413 66.428 63.100 -0.142 0.000 1.105 243 P CB -0.183 31.445 31.700 -0.120 0.000 0.784 244 L N -4.978 116.029 121.223 -0.359 0.000 2.535 244 L HA 0.544 4.884 4.340 -0.000 0.000 0.259 244 L C -0.641 175.691 176.870 -0.896 0.000 1.263 244 L CA -0.780 53.883 54.840 -0.296 0.000 1.282 244 L CB -0.707 41.350 42.059 -0.003 0.000 1.901 244 L HN 0.054 nan 8.230 nan 0.000 0.572 245 Y N -0.632 119.698 120.300 0.050 0.000 2.362 245 Y HA 0.690 5.240 4.550 -0.000 0.000 0.326 245 Y C -0.240 175.710 175.900 0.082 0.000 1.083 245 Y CA -0.723 57.393 58.100 0.027 0.000 1.073 245 Y CB 1.985 40.447 38.460 0.005 0.000 1.211 245 Y HN 0.280 nan 8.280 nan 0.000 0.433 246 V N 2.160 122.142 119.914 0.114 0.000 3.019 246 V HA 0.867 4.987 4.120 -0.000 0.000 0.317 246 V C -0.149 176.017 176.094 0.119 0.000 1.094 246 V CA -0.520 61.848 62.300 0.114 0.000 1.000 246 V CB 2.274 34.132 31.823 0.059 0.000 1.060 246 V HN 0.902 nan 8.190 nan 0.000 0.443 247 T N -0.321 114.296 114.554 0.105 0.000 2.665 247 T HA 0.289 4.639 4.350 -0.000 0.000 0.303 247 T C -0.818 173.921 174.700 0.065 0.000 1.334 247 T CA -0.524 61.632 62.100 0.093 0.000 1.011 247 T CB 1.790 70.726 68.868 0.114 0.000 1.573 247 T HN 0.579 nan 8.240 nan 0.000 0.492 248 T N 1.223 115.808 114.554 0.052 0.000 2.733 248 T HA 0.208 4.558 4.350 -0.000 0.000 0.294 248 T C 1.281 175.997 174.700 0.027 0.000 0.956 248 T CA -0.324 61.796 62.100 0.034 0.000 0.987 248 T CB 0.385 69.269 68.868 0.027 0.000 0.920 248 T HN 0.738 nan 8.240 nan 0.000 0.470 249 c N 2.585 121.195 118.600 0.017 0.000 2.403 249 c HA -0.098 4.472 4.570 -0.000 0.000 0.279 249 c C 2.002 176.090 174.090 -0.003 0.000 1.269 249 c CA 0.965 57.296 56.329 0.002 0.000 1.774 249 c CB -0.694 41.811 42.510 -0.008 0.000 1.993 249 c HN 0.885 nan 8.230 nan 0.000 0.496 250 D N -0.274 120.127 120.400 0.001 0.000 2.413 250 D HA -0.022 4.618 4.640 -0.000 0.000 0.237 250 D C 0.164 176.467 176.300 0.005 0.000 1.171 250 D CA 0.067 54.067 54.000 -0.001 0.000 0.839 250 D CB -0.837 39.963 40.800 -0.000 0.000 0.950 250 D HN 0.424 nan 8.370 nan 0.000 0.499 251 N N 1.611 120.317 118.700 0.010 0.000 2.411 251 N HA -0.026 4.714 4.740 -0.000 0.000 0.259 251 N C -0.049 175.469 175.510 0.014 0.000 1.103 251 N CA -0.088 52.971 53.050 0.015 0.000 0.954 251 N CB 1.184 39.686 38.487 0.025 0.000 1.085 251 N HN -0.042 nan 8.380 nan 0.000 0.485 252 D N 1.409 121.818 120.400 0.014 0.000 2.328 252 D HA -0.035 4.605 4.640 -0.000 0.000 0.221 252 D C -0.252 176.064 176.300 0.027 0.000 1.072 252 D CA 0.313 54.323 54.000 0.017 0.000 0.850 252 D CB 0.266 41.074 40.800 0.014 0.000 0.922 252 D HN 0.578 nan 8.370 nan 0.000 0.516 253 D N 0.376 120.792 120.400 0.027 0.000 3.058 253 D HA 0.112 4.752 4.640 -0.000 0.000 0.272 253 D C -0.811 175.518 176.300 0.049 0.000 1.350 253 D CA -0.298 53.721 54.000 0.033 0.000 0.863 253 D CB -0.273 40.536 40.800 0.015 0.000 1.064 253 D HN -0.108 nan 8.370 nan 0.000 0.488 254 L N 1.809 123.081 121.223 0.082 0.000 2.317 254 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 254 L C -1.927 175.066 176.870 0.205 0.000 1.024 254 L CA -1.700 53.233 54.840 0.155 0.000 0.810 254 L CB 1.369 43.529 42.059 0.168 0.000 1.240 254 L HN 0.053 nan 8.230 nan 0.000 0.427 255 P HA 0.251 nan 4.420 nan 0.000 0.286 255 P C -0.757 176.716 177.300 0.288 0.000 1.261 255 P CA -0.549 62.717 63.100 0.277 0.000 0.821 255 P CB 1.144 33.044 31.700 0.333 0.000 1.013 256 T N 3.328 118.002 114.554 0.200 0.000 3.688 256 T HA 0.214 4.564 4.350 -0.000 0.000 0.307 256 T C 0.641 175.404 174.700 0.104 0.000 1.382 256 T CA -0.340 61.868 62.100 0.179 0.000 1.136 256 T CB -1.172 67.769 68.868 0.122 0.000 1.207 256 T HN 0.218 nan 8.240 nan 0.000 0.854 257 L N 4.085 125.347 121.223 0.065 0.000 2.822 257 L HA -0.071 4.269 4.340 -0.000 0.000 0.288 257 L C 1.103 177.828 176.870 -0.242 0.000 1.182 257 L CA 0.477 55.235 54.840 -0.136 0.000 0.936 257 L CB -0.393 41.489 42.059 -0.294 0.000 1.269 257 L HN 0.571 nan 8.230 nan 0.000 0.476 258 E N 3.337 123.360 120.200 -0.295 0.000 2.227 258 E HA 0.681 5.031 4.350 -0.000 0.000 0.268 258 E C -1.192 175.006 176.600 -0.671 0.000 0.990 258 E CA -0.814 55.374 56.400 -0.354 0.000 0.856 258 E CB 1.564 31.135 29.700 -0.214 0.000 1.159 258 E HN 0.249 nan 8.360 nan 0.000 0.401 259 F N 0.481 120.376 119.950 -0.091 0.000 2.579 259 F HA 0.294 4.821 4.527 -0.000 0.000 0.325 259 F C -0.611 175.085 175.800 -0.173 0.000 1.162 259 F CA -0.835 57.173 58.000 0.012 0.000 0.946 259 F CB 1.491 40.547 39.000 0.093 0.000 1.211 259 F HN 0.435 nan 8.300 nan 0.000 0.447 260 H N 0.476 119.579 119.070 0.054 0.000 2.499 260 H HA 0.796 5.352 4.556 -0.000 0.000 0.340 260 H C -0.479 174.827 175.328 -0.038 0.000 1.148 260 H CA -1.011 54.996 56.048 -0.068 0.000 1.215 260 H CB 1.905 31.598 29.762 -0.115 0.000 1.529 260 H HN 0.528 nan 8.280 nan 0.000 0.510 261 S N 0.908 116.616 115.700 0.013 0.000 2.537 261 S HA 0.328 4.797 4.470 -0.000 0.000 0.270 261 S C 0.302 174.886 174.600 -0.026 0.000 1.142 261 S CA -1.255 56.949 58.200 0.006 0.000 0.870 261 S CB 1.887 65.106 63.200 0.031 0.000 1.112 261 S HN 0.686 nan 8.310 nan 0.000 0.466 262 R N 0.709 121.206 120.500 -0.005 0.000 2.397 262 R HA 0.006 4.346 4.340 -0.000 0.000 0.213 262 R C 0.436 176.728 176.300 -0.014 0.000 1.102 262 R CA 1.111 57.206 56.100 -0.009 0.000 1.040 262 R CB -0.435 29.865 30.300 0.001 0.000 0.844 262 R HN 0.562 nan 8.270 nan 0.000 0.478 263 N N -0.671 118.017 118.700 -0.020 0.000 2.220 263 N HA 0.107 4.847 4.740 -0.000 0.000 0.195 263 N C -0.792 174.664 175.510 -0.090 0.000 1.123 263 N CA 0.019 53.062 53.050 -0.011 0.000 0.874 263 N CB 0.617 39.137 38.487 0.055 0.000 0.995 263 N HN 0.085 nan 8.380 nan 0.000 0.498 264 N N -1.133 117.448 118.700 -0.198 0.000 3.802 264 N HA 0.025 4.765 4.740 -0.000 0.000 0.249 264 N C -2.171 172.985 175.510 -0.591 0.000 1.265 264 N CA -0.545 52.273 53.050 -0.387 0.000 0.721 264 N CB 0.496 38.681 38.487 -0.502 0.000 1.595 264 N HN -0.145 nan 8.380 nan 0.000 0.364 265 K N 0.994 120.966 120.400 -0.713 0.000 2.378 265 K HA 0.555 4.875 4.320 -0.000 0.000 0.252 265 K C -1.590 174.536 176.600 -0.791 0.000 0.931 265 K CA -0.427 55.408 56.287 -0.752 0.000 0.794 265 K CB 0.914 33.058 32.500 -0.593 0.000 1.181 265 K HN 0.491 nan 8.250 nan 0.000 0.425 266 Y N 0.179 120.315 120.300 -0.274 0.000 2.524 266 Y HA 0.433 4.982 4.550 -0.000 0.000 0.344 266 Y C -0.032 175.799 175.900 -0.115 0.000 1.012 266 Y CA -0.739 57.219 58.100 -0.237 0.000 1.068 266 Y CB 2.402 40.547 38.460 -0.525 0.000 1.249 266 Y HN 0.613 nan 8.280 nan 0.000 0.468 267 T N -0.029 114.630 114.554 0.175 0.000 2.993 267 T HA 0.621 4.971 4.350 -0.000 0.000 0.312 267 T C -1.477 173.275 174.700 0.087 0.000 1.115 267 T CA -0.741 61.414 62.100 0.091 0.000 1.027 267 T CB 1.168 70.047 68.868 0.019 0.000 1.116 267 T HN 0.623 nan 8.240 nan 0.000 0.464 268 L N 2.508 123.790 121.223 0.099 0.000 2.295 268 L HA 0.484 4.824 4.340 -0.000 0.000 0.281 268 L C -0.172 176.845 176.870 0.245 0.000 1.018 268 L CA -0.760 54.140 54.840 0.098 0.000 0.841 268 L CB 1.224 43.416 42.059 0.222 0.000 1.218 268 L HN 0.765 nan 8.230 nan 0.000 0.424 269 E N 4.608 124.937 120.200 0.214 0.000 2.371 269 E HA 0.148 4.497 4.350 -0.000 0.000 0.257 269 E C -1.668 175.076 176.600 0.239 0.000 1.134 269 E CA -1.302 55.266 56.400 0.281 0.000 0.919 269 E CB 0.451 30.316 29.700 0.275 0.000 1.025 269 E HN 0.299 nan 8.360 nan 0.000 0.438 270 P HA -0.314 nan 4.420 nan 0.000 0.217 270 P C 0.922 177.915 177.300 -0.511 0.000 1.162 270 P CA 2.007 64.688 63.100 -0.698 0.000 0.901 270 P CB 0.048 31.545 31.700 -0.338 0.000 0.793 271 E N -0.975 119.074 120.200 -0.252 0.000 2.187 271 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 271 E C 1.352 177.762 176.600 -0.316 0.000 1.004 271 E CA 1.336 57.547 56.400 -0.315 0.000 0.813 271 E CB -1.285 28.153 29.700 -0.436 0.000 0.736 271 E HN 0.255 nan 8.360 nan 0.000 0.468 272 F N 0.129 120.043 119.950 -0.060 0.000 2.615 272 F HA 0.048 4.575 4.527 -0.000 0.000 0.297 272 F C 1.538 177.439 175.800 0.168 0.000 1.124 272 F CA 0.624 58.656 58.000 0.054 0.000 1.451 272 F CB -0.079 38.975 39.000 0.090 0.000 1.103 272 F HN 0.212 nan 8.300 nan 0.000 0.569 273 Y N -3.026 117.420 120.300 0.244 0.000 2.471 273 Y HA 0.503 5.053 4.550 -0.000 0.000 0.249 273 Y C 0.181 176.192 175.900 0.185 0.000 1.116 273 Y CA -1.057 57.181 58.100 0.230 0.000 1.240 273 Y CB -0.504 38.093 38.460 0.227 0.000 1.251 273 Y HN -0.194 nan 8.280 nan 0.000 0.527 274 M N 2.410 122.023 119.600 0.021 0.000 2.180 274 M HA 0.319 4.799 4.480 -0.000 0.000 0.350 274 M C -1.517 174.748 176.300 -0.058 0.000 1.125 274 M CA -0.148 55.157 55.300 0.009 0.000 1.031 274 M CB 1.417 33.955 32.600 -0.103 0.000 1.623 274 M HN 0.142 nan 8.290 nan 0.000 0.451 275 D N 4.984 125.323 120.400 -0.102 0.000 2.362 275 D HA 0.472 5.112 4.640 -0.000 0.000 0.247 275 D C -2.485 173.762 176.300 -0.089 0.000 1.050 275 D CA -1.033 52.869 54.000 -0.163 0.000 0.839 275 D CB 1.512 42.090 40.800 -0.370 0.000 1.283 275 D HN 0.244 nan 8.370 nan 0.000 0.477 276 P HA 0.104 nan 4.420 nan 0.000 0.285 276 P C 0.476 177.762 177.300 -0.024 0.000 1.259 276 P CA -0.478 62.603 63.100 -0.032 0.000 0.794 276 P CB 1.078 32.761 31.700 -0.029 0.000 0.940 277 L N 1.914 123.132 121.223 -0.009 0.000 3.084 277 L HA -0.129 4.211 4.340 -0.000 0.000 0.266 277 L C 1.710 178.579 176.870 -0.001 0.000 1.149 277 L CA 0.508 55.348 54.840 0.000 0.000 0.931 277 L CB -0.903 41.163 42.059 0.012 0.000 1.211 277 L HN 0.479 nan 8.230 nan 0.000 0.428 278 S N 1.383 117.079 115.700 -0.007 0.000 2.320 278 S HA -0.308 4.162 4.470 -0.000 0.000 0.320 278 S C 1.054 175.651 174.600 -0.005 0.000 1.090 278 S CA 2.403 60.597 58.200 -0.009 0.000 1.631 278 S CB -0.521 62.672 63.200 -0.011 0.000 1.389 278 S HN 0.830 nan 8.310 nan 0.000 0.474 279 D N 0.791 121.191 120.400 -0.000 0.000 2.489 279 D HA 0.125 4.765 4.640 -0.000 0.000 0.265 279 D C 0.546 176.848 176.300 0.003 0.000 1.305 279 D CA 0.482 54.482 54.000 0.001 0.000 0.963 279 D CB -0.413 40.391 40.800 0.007 0.000 0.984 279 D HN 0.441 nan 8.370 nan 0.000 0.492 280 I N -1.473 119.098 120.570 0.002 0.000 3.612 280 I HA 0.226 4.396 4.170 -0.000 0.000 0.267 280 I C -0.700 175.418 176.117 0.002 0.000 1.072 280 I CA -0.139 61.164 61.300 0.004 0.000 1.429 280 I CB 0.501 38.505 38.000 0.008 0.000 1.875 280 I HN -0.125 nan 8.210 nan 0.000 0.380 281 D N 1.544 121.945 120.400 0.002 0.000 2.591 281 D HA 0.302 4.941 4.640 -0.000 0.000 0.222 281 D C -2.249 174.050 176.300 -0.002 0.000 1.360 281 D CA -1.321 52.679 54.000 -0.000 0.000 0.967 281 D CB 2.333 43.135 40.800 0.003 0.000 1.456 281 D HN -0.083 nan 8.370 nan 0.000 0.588 282 P HA -0.080 nan 4.420 nan 0.000 0.231 282 P C 0.626 177.919 177.300 -0.010 0.000 1.158 282 P CA 0.467 63.559 63.100 -0.012 0.000 0.763 282 P CB 0.449 32.139 31.700 -0.017 0.000 0.805 283 A N 0.688 123.505 122.820 -0.005 0.000 1.849 283 A HA 0.089 4.409 4.320 -0.000 0.000 0.214 283 A C 1.357 178.943 177.584 0.003 0.000 1.269 283 A CA 0.218 52.253 52.037 -0.002 0.000 0.605 283 A CB -1.214 17.787 19.000 0.001 0.000 0.937 283 A HN 0.082 nan 8.150 nan 0.000 0.461 284 L N 0.302 121.531 121.223 0.009 0.000 2.506 284 L HA 0.120 4.460 4.340 -0.000 0.000 0.281 284 L C -0.397 176.485 176.870 0.020 0.000 1.228 284 L CA -0.258 54.593 54.840 0.019 0.000 0.850 284 L CB -0.149 41.923 42.059 0.022 0.000 1.110 284 L HN 0.435 nan 8.230 nan 0.000 0.496 285 c N 2.480 121.100 118.600 0.033 0.000 2.971 285 c HA 0.511 5.081 4.570 -0.000 0.000 0.310 285 c C 0.231 174.367 174.090 0.075 0.000 1.285 285 c CA -0.994 55.356 56.329 0.035 0.000 1.593 285 c CB 2.036 44.558 42.510 0.018 0.000 2.076 285 c HN 0.676 nan 8.230 nan 0.000 0.472 286 M N 2.382 122.021 119.600 0.065 0.000 2.108 286 M HA 0.227 4.706 4.480 -0.000 0.000 0.347 286 M C -0.788 175.674 176.300 0.270 0.000 1.326 286 M CA -0.251 55.140 55.300 0.151 0.000 1.126 286 M CB 0.415 32.997 32.600 -0.031 0.000 1.606 286 M HN 0.440 nan 8.290 nan 0.000 0.462 287 L N 5.616 127.062 121.223 0.371 0.000 2.375 287 L HA 0.129 4.469 4.340 -0.000 0.000 0.276 287 L C -0.454 176.728 176.870 0.522 0.000 1.162 287 L CA 0.074 55.169 54.840 0.425 0.000 0.991 287 L CB -0.548 41.719 42.059 0.346 0.000 1.315 287 L HN 0.347 nan 8.230 nan 0.000 0.431 288 Y N 5.038 125.501 120.300 0.272 0.000 2.604 288 Y HA 0.232 4.782 4.550 -0.000 0.000 0.341 288 Y C 0.190 176.175 175.900 0.141 0.000 1.249 288 Y CA -0.118 58.106 58.100 0.208 0.000 1.926 288 Y CB -0.588 37.993 38.460 0.202 0.000 1.941 288 Y HN 0.315 nan 8.280 nan 0.000 0.426 289 I N 3.159 123.762 120.570 0.056 0.000 2.563 289 I HA 0.223 4.393 4.170 -0.000 0.000 0.285 289 I C -0.990 175.033 176.117 -0.156 0.000 1.123 289 I CA -0.418 60.860 61.300 -0.037 0.000 1.059 289 I CB 1.569 39.546 38.000 -0.038 0.000 1.229 289 I HN 0.026 nan 8.210 nan 0.000 0.442 290 L N 7.434 128.552 121.223 -0.175 0.000 2.330 290 L HA 0.620 4.960 4.340 -0.000 0.000 0.271 290 L C -2.320 174.427 176.870 -0.206 0.000 1.013 290 L CA -1.752 52.935 54.840 -0.255 0.000 0.816 290 L CB 2.081 44.053 42.059 -0.145 0.000 1.287 290 L HN 0.300 nan 8.230 nan 0.000 0.435 291 P HA 0.156 nan 4.420 nan 0.000 0.262 291 P C -0.916 176.331 177.300 -0.089 0.000 1.620 291 P CA -0.152 62.857 63.100 -0.152 0.000 1.089 291 P CB 1.054 32.667 31.700 -0.146 0.000 1.601 292 V N 4.438 124.291 119.914 -0.102 0.000 2.384 292 V HA 0.187 4.307 4.120 -0.000 0.000 0.287 292 V C 0.236 176.277 176.094 -0.088 0.000 1.020 292 V CA -0.379 61.880 62.300 -0.067 0.000 0.850 292 V CB 1.544 33.337 31.823 -0.050 0.000 0.987 292 V HN 0.386 nan 8.190 nan 0.000 0.436 293 D N 5.310 125.679 120.400 -0.052 0.000 2.336 293 D HA 0.354 4.994 4.640 -0.000 0.000 0.249 293 D C -0.375 175.898 176.300 -0.045 0.000 1.213 293 D CA 0.032 54.001 54.000 -0.053 0.000 0.870 293 D CB 1.311 42.097 40.800 -0.024 0.000 1.076 293 D HN 0.343 nan 8.370 nan 0.000 0.483 294 I N 0.128 120.658 120.570 -0.067 0.000 2.530 294 I HA 0.225 4.395 4.170 -0.000 0.000 0.297 294 I C 1.149 177.242 176.117 -0.041 0.000 1.011 294 I CA -0.931 60.336 61.300 -0.055 0.000 1.107 294 I CB 1.188 39.139 38.000 -0.082 0.000 1.285 294 I HN -0.006 nan 8.210 nan 0.000 0.436 295 D N 2.492 122.879 120.400 -0.022 0.000 2.087 295 D HA -0.169 4.471 4.640 -0.000 0.000 0.192 295 D C 0.704 176.998 176.300 -0.010 0.000 0.993 295 D CA 1.771 55.765 54.000 -0.011 0.000 0.828 295 D CB 0.218 41.017 40.800 -0.001 0.000 0.968 295 D HN 0.683 nan 8.370 nan 0.000 0.448 296 D N -0.431 119.963 120.400 -0.011 0.000 2.111 296 D HA -0.083 4.557 4.640 -0.000 0.000 0.247 296 D C 0.399 176.701 176.300 0.004 0.000 1.266 296 D CA 0.193 54.191 54.000 -0.003 0.000 0.959 296 D CB 0.047 40.843 40.800 -0.006 0.000 1.258 296 D HN 0.101 nan 8.370 nan 0.000 0.534 297 N N 0.010 118.724 118.700 0.023 0.000 2.920 297 N HA 0.079 4.818 4.740 -0.000 0.000 0.310 297 N C -1.033 174.574 175.510 0.161 0.000 1.384 297 N CA 0.104 53.203 53.050 0.083 0.000 1.083 297 N CB 0.217 38.729 38.487 0.041 0.000 1.389 297 N HN 0.129 nan 8.380 nan 0.000 0.521 298 T N 0.963 115.571 114.554 0.089 0.000 2.767 298 T HA 0.378 4.728 4.350 -0.000 0.000 0.288 298 T C -0.271 174.488 174.700 0.098 0.000 0.963 298 T CA -0.093 62.065 62.100 0.096 0.000 1.019 298 T CB 0.399 69.238 68.868 -0.048 0.000 0.923 298 T HN -0.007 nan 8.240 nan 0.000 0.468 299 F N 3.543 123.426 119.950 -0.112 0.000 2.403 299 F HA 0.425 4.952 4.527 -0.000 0.000 0.355 299 F C 0.148 175.912 175.800 -0.060 0.000 1.119 299 F CA -1.833 56.121 58.000 -0.077 0.000 1.007 299 F CB 0.792 39.760 39.000 -0.053 0.000 1.194 299 F HN 0.322 nan 8.300 nan 0.000 0.443 300 I N 5.361 125.971 120.570 0.066 0.000 2.494 300 I HA 0.035 4.204 4.170 -0.000 0.000 0.289 300 I C 0.115 176.269 176.117 0.060 0.000 1.106 300 I CA -0.164 61.163 61.300 0.045 0.000 1.369 300 I CB -0.025 37.994 38.000 0.031 0.000 1.410 300 I HN 0.405 nan 8.210 nan 0.000 0.523 301 L N 7.175 128.399 121.223 0.001 0.000 2.334 301 L HA 0.321 4.661 4.340 -0.000 0.000 0.286 301 L C 1.179 178.050 176.870 0.001 0.000 1.108 301 L CA -0.295 54.521 54.840 -0.040 0.000 0.875 301 L CB 0.118 41.980 42.059 -0.329 0.000 1.246 301 L HN 0.671 nan 8.230 nan 0.000 0.439 302 G N 1.366 110.214 108.800 0.080 0.000 2.494 302 G HA2 0.027 3.987 3.960 -0.000 0.000 0.270 302 G HA3 0.027 3.987 3.960 -0.000 0.000 0.270 302 G C 0.581 175.553 174.900 0.119 0.000 1.423 302 G CA -0.322 44.831 45.100 0.088 0.000 1.055 302 G HN 0.595 nan 8.290 nan 0.000 0.536 303 D N 0.206 120.686 120.400 0.134 0.000 2.265 303 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 303 D C -0.342 176.094 176.300 0.226 0.000 0.977 303 D CA 1.038 55.126 54.000 0.147 0.000 0.871 303 D CB -0.956 40.005 40.800 0.267 0.000 0.925 303 D HN 0.103 nan 8.370 nan 0.000 0.485 304 P HA -0.158 nan 4.420 nan 0.000 0.211 304 P C 1.616 179.125 177.300 0.347 0.000 1.179 304 P CA 0.767 64.070 63.100 0.337 0.000 0.910 304 P CB -0.247 31.663 31.700 0.350 0.000 0.785 305 F N -0.933 119.109 119.950 0.154 0.000 2.161 305 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 305 F C 2.084 177.998 175.800 0.191 0.000 1.089 305 F CA 1.271 59.366 58.000 0.157 0.000 1.282 305 F CB -0.184 38.812 39.000 -0.008 0.000 1.010 305 F HN -0.173 nan 8.300 nan 0.000 0.485 306 M N 0.276 120.123 119.600 0.413 0.000 2.216 306 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 306 M C 1.939 178.327 176.300 0.146 0.000 1.080 306 M CA 1.246 56.685 55.300 0.232 0.000 1.153 306 M CB -0.377 32.229 32.600 0.010 0.000 1.356 306 M HN 0.060 nan 8.290 nan 0.000 0.432 307 R N 1.590 122.151 120.500 0.103 0.000 2.369 307 R HA -0.091 4.249 4.340 -0.000 0.000 0.200 307 R C 1.404 177.806 176.300 0.170 0.000 1.046 307 R CA 1.150 57.288 56.100 0.063 0.000 1.057 307 R CB -0.471 29.890 30.300 0.103 0.000 0.888 307 R HN 0.449 nan 8.270 nan 0.000 0.474 308 K N -1.016 119.472 120.400 0.146 0.000 2.462 308 K HA 0.091 4.411 4.320 -0.000 0.000 0.201 308 K C -0.553 175.913 176.600 -0.224 0.000 1.268 308 K CA -0.187 56.048 56.287 -0.087 0.000 0.933 308 K CB 0.396 32.523 32.500 -0.622 0.000 1.162 308 K HN 0.059 nan 8.250 nan 0.000 0.527 309 Y N 0.949 121.338 120.300 0.148 0.000 2.341 309 Y HA 0.361 4.910 4.550 -0.000 0.000 0.338 309 Y C -0.659 175.373 175.900 0.221 0.000 0.965 309 Y CA -1.746 56.481 58.100 0.212 0.000 1.108 309 Y CB 1.210 39.891 38.460 0.369 0.000 1.180 309 Y HN -0.012 nan 8.280 nan 0.000 0.458 310 F N 3.495 123.583 119.950 0.231 0.000 2.529 310 F HA 0.360 4.887 4.527 -0.000 0.000 0.365 310 F C 0.045 175.797 175.800 -0.080 0.000 1.102 310 F CA -0.093 57.987 58.000 0.133 0.000 1.271 310 F CB 0.466 39.562 39.000 0.160 0.000 1.120 310 F HN 0.431 nan 8.300 nan 0.000 0.579 311 T N 5.230 119.272 114.554 -0.854 0.000 2.863 311 T HA 0.667 5.017 4.350 -0.000 0.000 0.285 311 T C -1.020 173.077 174.700 -1.005 0.000 1.009 311 T CA -0.765 60.756 62.100 -0.966 0.000 0.989 311 T CB 1.737 70.194 68.868 -0.685 0.000 1.004 311 T HN 0.404 nan 8.240 nan 0.000 0.455 312 V N 3.156 122.456 119.914 -1.023 0.000 2.569 312 V HA 0.462 4.582 4.120 -0.000 0.000 0.301 312 V C -1.427 174.126 176.094 -0.902 0.000 1.044 312 V CA -0.890 60.999 62.300 -0.685 0.000 0.874 312 V CB 1.184 32.780 31.823 -0.379 0.000 1.002 312 V HN 0.831 nan 8.190 nan 0.000 0.424 313 F N 3.002 122.269 119.950 -1.139 0.000 2.361 313 F HA 0.462 4.989 4.527 -0.000 0.000 0.364 313 F C 0.406 175.617 175.800 -0.983 0.000 1.120 313 F CA -0.913 56.113 58.000 -1.624 0.000 1.102 313 F CB 0.992 38.314 39.000 -2.796 0.000 1.183 313 F HN 0.382 nan 8.300 nan 0.000 0.476 314 D N 2.923 123.185 120.400 -0.230 0.000 2.392 314 D HA 0.105 4.745 4.640 -0.000 0.000 0.228 314 D C 0.320 176.893 176.300 0.456 0.000 1.074 314 D CA -0.253 53.811 54.000 0.107 0.000 0.838 314 D CB 0.755 41.581 40.800 0.044 0.000 1.067 314 D HN 0.466 nan 8.370 nan 0.000 0.511 315 Y N 2.063 122.600 120.300 0.394 0.000 2.373 315 Y HA -0.059 4.491 4.550 -0.000 0.000 0.293 315 Y C 2.018 178.075 175.900 0.261 0.000 1.129 315 Y CA 0.822 59.056 58.100 0.223 0.000 1.226 315 Y CB 0.329 38.717 38.460 -0.120 0.000 1.000 315 Y HN 0.489 nan 8.280 nan 0.000 0.549 316 E N -0.061 120.333 120.200 0.322 0.000 2.216 316 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 316 E C 1.271 177.969 176.600 0.164 0.000 0.988 316 E CA 0.854 57.374 56.400 0.201 0.000 0.834 316 E CB -0.018 29.755 29.700 0.121 0.000 0.772 316 E HN 0.376 nan 8.360 nan 0.000 0.479 317 K N 0.522 121.017 120.400 0.159 0.000 2.373 317 K HA 0.098 4.418 4.320 -0.000 0.000 0.202 317 K C -0.479 176.212 176.600 0.152 0.000 1.025 317 K CA -0.065 56.268 56.287 0.077 0.000 1.115 317 K CB 0.650 33.096 32.500 -0.090 0.000 0.858 317 K HN -0.067 nan 8.250 nan 0.000 0.525 318 E N 1.339 121.724 120.200 0.310 0.000 2.238 318 E HA -0.224 4.125 4.350 -0.000 0.000 0.219 318 E C -0.755 175.991 176.600 0.242 0.000 1.275 318 E CA 0.707 57.263 56.400 0.259 0.000 0.714 318 E CB -0.919 28.793 29.700 0.019 0.000 1.154 318 E HN 0.268 nan 8.360 nan 0.000 0.363 319 S N -1.316 114.611 115.700 0.378 0.000 2.638 319 S HA 0.741 5.211 4.470 -0.000 0.000 0.274 319 S C -0.923 173.819 174.600 0.238 0.000 1.157 319 S CA -0.584 57.791 58.200 0.293 0.000 0.826 319 S CB 1.967 65.277 63.200 0.183 0.000 1.139 319 S HN 0.072 nan 8.310 nan 0.000 0.474 320 V N 1.508 121.480 119.914 0.097 0.000 2.604 320 V HA 0.779 4.899 4.120 -0.000 0.000 0.305 320 V C 0.704 176.590 176.094 -0.346 0.000 1.043 320 V CA -0.351 61.714 62.300 -0.392 0.000 0.888 320 V CB 1.540 33.014 31.823 -0.583 0.000 0.995 320 V HN 1.079 nan 8.190 nan 0.000 0.429 321 G N 2.839 111.192 108.800 -0.744 0.000 2.370 321 G HA2 0.667 4.627 3.960 -0.000 0.000 0.317 321 G HA3 0.667 4.627 3.960 -0.000 0.000 0.317 321 G C -1.241 173.066 174.900 -0.989 0.000 1.162 321 G CA -0.213 44.368 45.100 -0.865 0.000 0.922 321 G HN 0.373 nan 8.290 nan 0.000 0.454 322 F N 1.550 121.196 119.950 -0.508 0.000 2.444 322 F HA 0.726 5.253 4.527 -0.000 0.000 0.342 322 F C 0.494 176.183 175.800 -0.185 0.000 1.121 322 F CA -0.609 57.153 58.000 -0.397 0.000 0.997 322 F CB 2.533 41.105 39.000 -0.714 0.000 1.130 322 F HN 0.654 nan 8.300 nan 0.000 0.454 323 A N 1.792 124.686 122.820 0.123 0.000 2.549 323 A HA 0.699 5.019 4.320 -0.000 0.000 0.297 323 A C -1.453 176.358 177.584 0.379 0.000 1.061 323 A CA -0.757 51.369 52.037 0.149 0.000 0.690 323 A CB 1.327 20.147 19.000 -0.299 0.000 1.287 323 A HN 0.440 nan 8.150 nan 0.000 0.402 324 V N 2.553 122.662 119.914 0.325 0.000 2.326 324 V HA 0.396 4.515 4.120 -0.000 0.000 0.249 324 V C 1.063 177.290 176.094 0.221 0.000 1.114 324 V CA 0.394 62.800 62.300 0.176 0.000 1.028 324 V CB -0.309 31.559 31.823 0.076 0.000 1.170 324 V HN 1.105 nan 8.190 nan 0.000 0.494 325 A N 6.465 129.461 122.820 0.293 0.000 2.445 325 A HA 0.406 4.726 4.320 -0.000 0.000 0.242 325 A C 0.702 178.435 177.584 0.249 0.000 1.075 325 A CA -0.406 51.815 52.037 0.307 0.000 0.777 325 A CB 0.265 19.513 19.000 0.413 0.000 1.013 325 A HN 0.859 nan 8.150 nan 0.000 0.493 326 K N 1.982 122.480 120.400 0.164 0.000 2.140 326 K HA 0.271 4.591 4.320 -0.000 0.000 0.237 326 K C -0.187 176.561 176.600 0.247 0.000 1.045 326 K CA -0.650 55.728 56.287 0.152 0.000 0.896 326 K CB 0.453 32.987 32.500 0.057 0.000 1.122 326 K HN 0.733 nan 8.250 nan 0.000 0.503 327 N N 0.136 118.974 118.700 0.231 0.000 2.378 327 N HA 0.174 4.914 4.740 -0.000 0.000 0.225 327 N C 0.415 176.050 175.510 0.209 0.000 1.153 327 N CA -0.329 52.932 53.050 0.351 0.000 1.134 327 N CB -0.636 38.040 38.487 0.315 0.000 1.490 327 N HN 0.407 nan 8.380 nan 0.000 0.541 328 L N 0.000 121.345 121.223 0.204 0.000 2.949 328 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 328 L CA 0.000 54.913 54.840 0.122 0.000 0.813 328 L CB 0.000 42.090 42.059 0.052 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502