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 3l8x_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVXXX XXXSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKXQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR XXXXXXXXXX ATRWYRAPEI MXXXXXXNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.629 176.600 0.048 0.000 1.382 4 E CA 0.000 56.419 56.400 0.031 0.000 0.976 4 E CB 0.000 29.715 29.700 0.026 0.000 0.812 5 R N 3.496 124.040 120.500 0.074 0.000 2.486 5 R HA 0.143 4.492 4.340 0.016 0.000 0.303 5 R C -1.837 174.534 176.300 0.118 0.000 0.958 5 R CA -0.501 55.672 56.100 0.122 0.000 1.077 5 R CB 0.218 30.600 30.300 0.137 0.000 0.921 5 R HN 0.048 nan 8.270 nan 0.000 0.406 6 P HA 0.167 nan 4.420 nan 0.000 0.279 6 P C -0.740 176.648 177.300 0.147 0.000 1.276 6 P CA -0.499 62.627 63.100 0.043 0.000 0.801 6 P CB 0.651 32.293 31.700 -0.097 0.000 1.127 7 T N 0.794 115.402 114.554 0.090 0.000 2.907 7 T HA 0.324 4.684 4.350 0.016 0.000 0.298 7 T C -0.094 174.719 174.700 0.190 0.000 1.017 7 T CA 0.501 62.703 62.100 0.170 0.000 1.118 7 T CB -0.246 68.675 68.868 0.088 0.000 0.948 7 T HN 0.125 nan 8.240 nan 0.000 0.531 8 F N 1.637 121.622 119.950 0.058 0.000 2.541 8 F HA 0.636 5.172 4.527 0.015 0.000 0.331 8 F C -0.127 175.781 175.800 0.179 0.000 1.057 8 F CA -1.144 56.899 58.000 0.072 0.000 0.975 8 F CB 1.326 40.338 39.000 0.021 0.000 1.246 8 F HN 0.600 nan 8.300 nan 0.000 0.484 9 Y N -0.820 119.590 120.300 0.184 0.000 2.534 9 Y HA 0.818 5.377 4.550 0.015 0.000 0.345 9 Y C -1.377 174.619 175.900 0.159 0.000 1.031 9 Y CA -1.658 56.522 58.100 0.133 0.000 1.022 9 Y CB 1.345 39.847 38.460 0.070 0.000 1.292 9 Y HN 0.562 nan 8.280 nan 0.000 0.459 10 R N 2.574 123.181 120.500 0.179 0.000 2.732 10 R HA 0.647 4.996 4.340 0.016 0.000 0.278 10 R C -1.346 175.037 176.300 0.138 0.000 0.976 10 R CA -1.028 55.138 56.100 0.110 0.000 0.963 10 R CB 2.091 32.471 30.300 0.134 0.000 1.150 10 R HN 0.887 nan 8.270 nan 0.000 0.478 11 Q N 0.229 120.106 119.800 0.130 0.000 2.503 11 Q HA 0.234 4.584 4.340 0.016 0.000 0.268 11 Q C -1.530 174.570 176.000 0.167 0.000 0.982 11 Q CA -0.923 54.962 55.803 0.138 0.000 0.907 11 Q CB 1.804 30.611 28.738 0.116 0.000 1.467 11 Q HN 0.478 nan 8.270 nan 0.000 0.394 12 E N 2.730 123.011 120.200 0.134 0.000 2.130 12 E HA 0.394 4.754 4.350 0.016 0.000 0.284 12 E C -1.382 175.294 176.600 0.127 0.000 1.018 12 E CA -0.438 56.048 56.400 0.142 0.000 0.817 12 E CB 0.803 30.564 29.700 0.101 0.000 1.078 12 E HN 0.527 nan 8.360 nan 0.000 0.396 13 L N 2.833 124.165 121.223 0.182 0.000 2.356 13 L HA 0.286 4.635 4.340 0.016 0.000 0.277 13 L C 0.764 177.725 176.870 0.150 0.000 0.996 13 L CA 0.003 54.913 54.840 0.117 0.000 0.822 13 L CB 1.544 43.605 42.059 0.003 0.000 1.256 13 L HN 0.800 nan 8.230 nan 0.000 0.413 14 N N 2.155 120.908 118.700 0.090 0.000 2.698 14 N HA -0.164 4.586 4.740 0.016 0.000 0.258 14 N C 0.960 176.520 175.510 0.083 0.000 0.978 14 N CA 2.076 55.173 53.050 0.078 0.000 0.777 14 N CB -1.896 36.635 38.487 0.075 0.000 0.907 14 N HN 1.084 nan 8.380 nan 0.000 0.543 15 K N -3.581 116.865 120.400 0.077 0.000 3.512 15 K HA -0.073 4.257 4.320 0.016 0.000 0.309 15 K C 1.092 177.734 176.600 0.071 0.000 1.350 15 K CA 2.649 58.974 56.287 0.064 0.000 0.960 15 K CB -2.360 30.166 32.500 0.042 0.000 1.290 15 K HN 2.455 nan 8.250 nan 0.000 0.454 16 T N 0.304 114.926 114.554 0.115 0.000 2.886 16 T HA 0.658 5.017 4.350 0.016 0.000 0.292 16 T C -0.618 174.196 174.700 0.191 0.000 1.012 16 T CA -0.416 61.746 62.100 0.104 0.000 0.982 16 T CB 0.660 69.547 68.868 0.031 0.000 1.018 16 T HN 0.439 nan 8.240 nan 0.000 0.451 17 I N 3.975 124.618 120.570 0.122 0.000 2.496 17 I HA 0.216 4.396 4.170 0.016 0.000 0.285 17 I C -0.483 175.746 176.117 0.187 0.000 1.080 17 I CA -0.285 61.117 61.300 0.169 0.000 1.404 17 I CB 0.508 38.571 38.000 0.105 0.000 1.403 17 I HN 0.717 nan 8.210 nan 0.000 0.539 18 W N 5.275 126.630 121.300 0.091 0.000 2.318 18 W HA 0.356 5.024 4.660 0.014 0.000 0.315 18 W C 0.480 177.024 176.519 0.041 0.000 1.033 18 W CA -0.563 56.866 57.345 0.140 0.000 1.275 18 W CB 0.804 30.310 29.460 0.077 0.000 1.250 18 W HN 0.452 nan 8.180 nan 0.000 0.421 19 E N 3.765 124.126 120.200 0.268 0.000 2.167 19 E HA 0.341 4.701 4.350 0.016 0.000 0.247 19 E C -0.529 176.150 176.600 0.132 0.000 0.961 19 E CA -0.358 56.146 56.400 0.173 0.000 0.797 19 E CB 0.383 30.204 29.700 0.201 0.000 1.182 19 E HN 0.332 nan 8.360 nan 0.000 0.437 20 V N 1.244 121.109 119.914 -0.082 0.000 2.975 20 V HA 0.727 4.856 4.120 0.016 0.000 0.318 20 V C -2.565 173.183 176.094 -0.576 0.000 1.077 20 V CA -2.704 59.390 62.300 -0.342 0.000 1.000 20 V CB 1.336 33.054 31.823 -0.176 0.000 1.066 20 V HN 0.394 nan 8.190 nan 0.000 0.452 21 P HA 0.215 nan 4.420 nan 0.000 0.273 21 P C 0.660 177.873 177.300 -0.146 0.000 1.250 21 P CA -0.110 62.462 63.100 -0.880 0.000 0.793 21 P CB 0.505 31.615 31.700 -0.983 0.000 1.011 22 E N 0.329 120.481 120.200 -0.080 0.000 2.110 22 E HA -0.251 4.109 4.350 0.016 0.000 0.193 22 E C 1.976 178.515 176.600 -0.102 0.000 0.988 22 E CA 0.895 57.281 56.400 -0.024 0.000 0.804 22 E CB -0.177 29.462 29.700 -0.100 0.000 0.745 22 E HN 0.358 nan 8.360 nan 0.000 0.458 23 R N 0.408 120.751 120.500 -0.262 0.000 2.153 23 R HA -0.174 4.175 4.340 0.016 0.000 0.252 23 R C -0.008 176.021 176.300 -0.452 0.000 1.158 23 R CA 1.247 57.076 56.100 -0.452 0.000 0.975 23 R CB -0.096 29.754 30.300 -0.749 0.000 0.871 23 R HN 0.086 nan 8.270 nan 0.000 0.450 24 Y N 0.784 121.082 120.300 -0.003 0.000 2.335 24 Y HA 0.321 4.880 4.550 0.016 0.000 0.339 24 Y C 0.202 176.215 175.900 0.188 0.000 0.987 24 Y CA -0.767 57.367 58.100 0.056 0.000 1.140 24 Y CB 1.368 39.841 38.460 0.021 0.000 1.173 24 Y HN -0.036 nan 8.280 nan 0.000 0.486 25 Q N 1.038 121.017 119.800 0.299 0.000 2.495 25 Q HA 0.341 4.690 4.340 0.016 0.000 0.283 25 Q C -0.631 175.507 176.000 0.229 0.000 1.097 25 Q CA -1.426 54.531 55.803 0.257 0.000 0.836 25 Q CB 1.588 30.407 28.738 0.136 0.000 1.426 25 Q HN 0.767 nan 8.270 nan 0.000 0.459 26 N N 0.262 119.052 118.700 0.150 0.000 2.527 26 N HA -0.226 4.524 4.740 0.016 0.000 0.293 26 N C -1.382 174.156 175.510 0.046 0.000 1.283 26 N CA -0.042 53.055 53.050 0.078 0.000 0.702 26 N CB -0.641 37.873 38.487 0.045 0.000 0.937 26 N HN 0.203 nan 8.380 nan 0.000 0.536 27 L N 1.496 122.709 121.223 -0.017 0.000 2.264 27 L HA 0.446 4.796 4.340 0.016 0.000 0.289 27 L C 0.340 177.112 176.870 -0.164 0.000 1.044 27 L CA 0.261 55.010 54.840 -0.152 0.000 0.807 27 L CB 1.754 43.615 42.059 -0.329 0.000 1.192 27 L HN 0.364 nan 8.230 nan 0.000 0.425 28 S N 5.114 120.728 115.700 -0.143 0.000 2.552 28 S HA 0.655 5.135 4.470 0.016 0.000 0.314 28 S C -2.638 171.891 174.600 -0.119 0.000 1.099 28 S CA -1.488 56.650 58.200 -0.104 0.000 1.070 28 S CB 1.207 64.379 63.200 -0.047 0.000 0.998 28 S HN 0.248 nan 8.310 nan 0.000 0.474 29 P HA 0.170 nan 4.420 nan 0.000 0.270 29 P C -0.410 176.878 177.300 -0.020 0.000 1.242 29 P CA -0.239 62.825 63.100 -0.060 0.000 0.768 29 P CB 0.538 32.227 31.700 -0.018 0.000 0.820 38 V N 1.203 121.230 119.914 0.189 0.000 2.547 38 V HA 0.661 4.790 4.120 0.016 0.000 0.299 38 V C 0.013 176.189 176.094 0.136 0.000 1.040 38 V CA -0.536 61.881 62.300 0.194 0.000 0.913 38 V CB 1.537 33.404 31.823 0.072 0.000 0.992 38 V HN 1.155 nan 8.190 nan 0.000 0.449 39 C N 3.417 122.753 119.300 0.060 0.000 2.507 39 C HA 0.799 5.268 4.460 0.016 0.000 0.319 39 C C 0.571 175.504 174.990 -0.095 0.000 1.208 39 C CA -0.703 58.206 59.018 -0.181 0.000 1.619 39 C CB 1.089 28.413 27.740 -0.694 0.000 2.230 39 C HN 1.003 nan 8.230 nan 0.000 0.492 40 A N 3.189 125.961 122.820 -0.080 0.000 2.316 40 A HA 0.700 5.029 4.320 0.016 0.000 0.311 40 A C 0.032 177.607 177.584 -0.014 0.000 1.339 40 A CA -0.041 51.985 52.037 -0.018 0.000 0.960 40 A CB 0.038 19.041 19.000 0.005 0.000 1.152 40 A HN 1.287 nan 8.150 nan 0.000 0.547 41 A N 2.404 125.238 122.820 0.022 0.000 2.350 41 A HA 0.705 5.034 4.320 0.016 0.000 0.324 41 A C -0.792 176.904 177.584 0.188 0.000 1.118 41 A CA -0.510 51.578 52.037 0.087 0.000 0.783 41 A CB 0.669 19.703 19.000 0.057 0.000 1.236 41 A HN 1.036 nan 8.150 nan 0.000 0.457 42 F N 2.228 122.230 119.950 0.087 0.000 2.411 42 F HA 0.377 4.912 4.527 0.014 0.000 0.350 42 F C 0.083 175.958 175.800 0.126 0.000 1.114 42 F CA -0.365 57.687 58.000 0.086 0.000 1.135 42 F CB 0.873 39.900 39.000 0.045 0.000 1.120 42 F HN 0.567 nan 8.300 nan 0.000 0.495 43 D N 4.090 124.218 120.400 -0.453 0.000 2.295 43 D HA 0.078 4.728 4.640 0.016 0.000 0.248 43 D C 1.085 177.052 176.300 -0.555 0.000 1.154 43 D CA 0.148 53.940 54.000 -0.347 0.000 0.857 43 D CB 1.697 42.375 40.800 -0.204 0.000 1.117 43 D HN 0.755 nan 8.370 nan 0.000 0.468 44 T N 1.571 115.955 114.554 -0.284 0.000 2.851 44 T HA -0.129 4.230 4.350 0.016 0.000 0.262 44 T C 1.757 176.360 174.700 -0.162 0.000 1.043 44 T CA 0.832 62.849 62.100 -0.138 0.000 1.140 44 T CB -0.016 68.825 68.868 -0.046 0.000 0.872 44 T HN 0.418 nan 8.240 nan 0.000 0.446 45 K N 1.406 121.679 120.400 -0.212 0.000 2.001 45 K HA -0.208 4.121 4.320 0.016 0.000 0.214 45 K C 2.553 179.076 176.600 -0.129 0.000 1.050 45 K CA 2.380 58.570 56.287 -0.161 0.000 0.934 45 K CB -0.737 31.656 32.500 -0.179 0.000 0.718 45 K HN 0.614 nan 8.250 nan 0.000 0.443 46 T N -3.650 110.811 114.554 -0.156 0.000 3.035 46 T HA 0.144 4.504 4.350 0.016 0.000 0.259 46 T C 1.346 175.959 174.700 -0.145 0.000 1.078 46 T CA 0.860 62.888 62.100 -0.119 0.000 1.132 46 T CB -0.009 68.805 68.868 -0.090 0.000 0.900 46 T HN 0.495 nan 8.240 nan 0.000 0.480 47 G N 1.313 109.938 108.800 -0.291 0.000 2.147 47 G HA2 -0.170 3.800 3.960 0.016 0.000 0.244 47 G HA3 -0.170 3.800 3.960 0.016 0.000 0.244 47 G C -0.163 174.456 174.900 -0.469 0.000 1.005 47 G CA 0.323 45.196 45.100 -0.379 0.000 0.713 47 G HN 0.678 nan 8.290 nan 0.000 0.515 48 L N -1.096 119.839 121.223 -0.480 0.000 2.331 48 L HA 0.705 5.054 4.340 0.016 0.000 0.268 48 L C 1.089 177.807 176.870 -0.253 0.000 1.015 48 L CA -1.316 53.395 54.840 -0.214 0.000 0.807 48 L CB 0.959 42.989 42.059 -0.048 0.000 1.293 48 L HN -0.013 nan 8.230 nan 0.000 0.451 49 R N 0.950 121.460 120.500 0.018 0.000 2.254 49 R HA 0.529 4.879 4.340 0.016 0.000 0.318 49 R C -0.940 175.401 176.300 0.069 0.000 1.031 49 R CA -0.414 55.743 56.100 0.096 0.000 0.905 49 R CB 1.478 31.878 30.300 0.168 0.000 1.050 49 R HN 0.505 nan 8.270 nan 0.000 0.456 50 V N -0.718 119.232 119.914 0.059 0.000 3.001 50 V HA 0.857 4.986 4.120 0.016 0.000 0.314 50 V C -0.435 175.675 176.094 0.027 0.000 1.099 50 V CA -1.235 61.088 62.300 0.039 0.000 0.989 50 V CB 1.979 33.817 31.823 0.025 0.000 1.040 50 V HN 0.780 nan 8.190 nan 0.000 0.434 51 A N 2.514 125.343 122.820 0.015 0.000 2.276 51 A HA 0.831 5.161 4.320 0.016 0.000 0.316 51 A C -0.508 177.075 177.584 -0.001 0.000 1.229 51 A CA -0.597 51.447 52.037 0.013 0.000 0.851 51 A CB 1.056 20.071 19.000 0.025 0.000 1.165 51 A HN 1.369 nan 8.150 nan 0.000 0.513 52 V N 2.686 122.620 119.914 0.034 0.000 2.448 52 V HA 0.431 4.560 4.120 0.016 0.000 0.295 52 V C 0.025 176.287 176.094 0.281 0.000 1.025 52 V CA -0.699 61.670 62.300 0.116 0.000 0.859 52 V CB 1.430 33.345 31.823 0.155 0.000 0.988 52 V HN 0.914 nan 8.190 nan 0.000 0.431 53 K N 4.068 124.553 120.400 0.141 0.000 2.265 53 K HA 0.444 4.773 4.320 0.016 0.000 0.267 53 K C -0.327 176.177 176.600 -0.160 0.000 0.994 53 K CA -0.604 55.715 56.287 0.054 0.000 0.860 53 K CB 0.999 33.453 32.500 -0.077 0.000 1.099 53 K HN 0.683 nan 8.250 nan 0.000 0.448 54 K N 6.453 126.612 120.400 -0.401 0.000 2.264 54 K HA 0.202 4.532 4.320 0.016 0.000 0.277 54 K C -0.563 175.625 176.600 -0.686 0.000 1.067 54 K CA -0.525 55.179 56.287 -0.972 0.000 0.900 54 K CB 0.515 31.988 32.500 -1.712 0.000 1.124 54 K HN 0.625 nan 8.250 nan 0.000 0.469 55 L N 3.578 124.398 121.223 -0.672 0.000 2.513 55 L HA -0.010 4.340 4.340 0.016 0.000 0.272 55 L C 0.654 177.207 176.870 -0.528 0.000 1.187 55 L CA -0.054 54.461 54.840 -0.543 0.000 0.895 55 L CB 0.884 42.620 42.059 -0.538 0.000 1.147 55 L HN 0.708 nan 8.230 nan 0.000 0.483 56 S N 5.962 121.389 115.700 -0.454 0.000 2.429 56 S HA 0.138 4.617 4.470 0.016 0.000 0.292 56 S C 0.644 174.994 174.600 -0.417 0.000 1.183 56 S CA -0.484 57.492 58.200 -0.373 0.000 1.088 56 S CB -0.165 62.867 63.200 -0.280 0.000 1.018 56 S HN 0.670 nan 8.310 nan 0.000 0.511 57 R N 3.224 123.553 120.500 -0.285 0.000 3.038 57 R HA -0.114 4.235 4.340 0.016 0.000 0.242 57 R C -1.812 174.310 176.300 -0.296 0.000 0.866 57 R CA 0.535 56.531 56.100 -0.174 0.000 0.601 57 R CB -1.268 29.066 30.300 0.056 0.000 1.107 57 R HN 0.622 nan 8.270 nan 0.000 0.492 58 P HA -0.190 nan 4.420 nan 0.000 0.215 58 P C 0.395 177.138 177.300 -0.928 0.000 1.153 58 P CA 1.620 64.145 63.100 -0.958 0.000 0.853 58 P CB 0.051 30.907 31.700 -1.407 0.000 0.788 59 F N -0.828 119.078 119.950 -0.073 0.000 2.850 59 F HA 0.373 4.910 4.527 0.018 0.000 0.306 59 F C 1.594 177.399 175.800 0.008 0.000 1.162 59 F CA -0.278 57.712 58.000 -0.015 0.000 1.327 59 F CB -0.487 38.480 39.000 -0.055 0.000 0.953 59 F HN -0.169 nan 8.300 nan 0.000 0.507 60 Q N 1.013 120.867 119.800 0.089 0.000 2.201 60 Q HA 0.250 4.599 4.340 0.016 0.000 0.217 60 Q C -0.062 175.944 176.000 0.009 0.000 0.860 60 Q CA -0.174 55.660 55.803 0.052 0.000 0.984 60 Q CB 0.524 29.276 28.738 0.022 0.000 1.095 60 Q HN 0.410 nan 8.270 nan 0.000 0.477 61 S N -2.559 113.168 115.700 0.046 0.000 2.622 61 S HA 0.243 4.722 4.470 0.016 0.000 0.275 61 S C 0.156 174.822 174.600 0.111 0.000 1.112 61 S CA -0.798 57.413 58.200 0.020 0.000 0.837 61 S CB 0.046 63.180 63.200 -0.111 0.000 1.082 61 S HN 0.134 nan 8.310 nan 0.000 0.456 62 I N 1.182 121.824 120.570 0.120 0.000 2.361 62 I HA -0.127 4.053 4.170 0.016 0.000 0.251 62 I C 1.571 177.813 176.117 0.209 0.000 1.133 62 I CA 1.092 62.523 61.300 0.218 0.000 1.413 62 I CB -0.149 37.961 38.000 0.183 0.000 1.073 62 I HN 0.645 nan 8.210 nan 0.000 0.424 63 I N -0.422 120.211 120.570 0.105 0.000 2.235 63 I HA -0.262 3.917 4.170 0.016 0.000 0.241 63 I C 2.405 178.570 176.117 0.080 0.000 1.085 63 I CA 1.712 63.051 61.300 0.065 0.000 1.378 63 I CB -1.925 36.091 38.000 0.027 0.000 1.076 63 I HN 0.322 nan 8.210 nan 0.000 0.415 64 H N 0.921 119.964 119.070 -0.045 0.000 2.319 64 H HA -0.177 4.388 4.556 0.015 0.000 0.297 64 H C 2.298 177.550 175.328 -0.126 0.000 1.097 64 H CA 1.315 57.298 56.048 -0.109 0.000 1.285 64 H CB 0.324 30.005 29.762 -0.135 0.000 1.368 64 H HN 0.362 nan 8.280 nan 0.000 0.495 65 A N 1.071 123.960 122.820 0.116 0.000 1.883 65 A HA -0.235 4.094 4.320 0.016 0.000 0.217 65 A C 2.219 179.765 177.584 -0.064 0.000 1.186 65 A CA 1.887 54.041 52.037 0.195 0.000 0.624 65 A CB -0.481 18.810 19.000 0.484 0.000 0.822 65 A HN 0.341 nan 8.150 nan 0.000 0.444 66 K N -0.663 119.548 120.400 -0.316 0.000 2.009 66 K HA -0.216 4.114 4.320 0.016 0.000 0.210 66 K C 2.313 178.722 176.600 -0.318 0.000 1.049 66 K CA 1.740 57.594 56.287 -0.723 0.000 0.929 66 K CB -0.199 32.016 32.500 -0.476 0.000 0.714 66 K HN 0.346 nan 8.250 nan 0.000 0.440 67 R N 0.184 120.589 120.500 -0.159 0.000 2.112 67 R HA -0.155 4.194 4.340 0.016 0.000 0.242 67 R C 2.031 178.243 176.300 -0.147 0.000 1.137 67 R CA 2.565 58.594 56.100 -0.119 0.000 0.944 67 R CB -0.803 29.439 30.300 -0.097 0.000 0.857 67 R HN 0.265 nan 8.270 nan 0.000 0.435 68 T N -0.156 114.300 114.554 -0.163 0.000 2.607 68 T HA -0.250 4.110 4.350 0.016 0.000 0.267 68 T C 1.391 176.064 174.700 -0.045 0.000 1.049 68 T CA 1.822 63.831 62.100 -0.152 0.000 1.162 68 T CB -0.702 68.007 68.868 -0.265 0.000 0.863 68 T HN 0.369 nan 8.240 nan 0.000 0.424 69 Y N 2.271 122.497 120.300 -0.123 0.000 2.081 69 Y HA -0.210 4.349 4.550 0.016 0.000 0.280 69 Y C 2.739 178.481 175.900 -0.263 0.000 1.163 69 Y CA 1.795 59.795 58.100 -0.167 0.000 1.135 69 Y CB -0.425 37.889 38.460 -0.245 0.000 0.970 69 Y HN -0.005 nan 8.280 nan 0.000 0.498 70 R N 0.427 120.779 120.500 -0.246 0.000 2.122 70 R HA -0.312 4.038 4.340 0.016 0.000 0.236 70 R C 2.393 178.613 176.300 -0.135 0.000 1.129 70 R CA 2.367 58.397 56.100 -0.118 0.000 0.925 70 R CB -0.700 29.680 30.300 0.134 0.000 0.850 70 R HN 0.603 nan 8.270 nan 0.000 0.431 71 E N -0.006 120.111 120.200 -0.138 0.000 2.086 71 E HA -0.255 4.104 4.350 0.016 0.000 0.200 71 E C 2.006 178.504 176.600 -0.170 0.000 1.012 71 E CA 1.713 58.013 56.400 -0.166 0.000 0.812 71 E CB -0.179 29.400 29.700 -0.201 0.000 0.743 71 E HN 0.288 nan 8.360 nan 0.000 0.453 72 L N 0.880 121.981 121.223 -0.204 0.000 2.141 72 L HA -0.103 4.246 4.340 0.016 0.000 0.209 72 L C 2.217 178.964 176.870 -0.204 0.000 1.094 72 L CA 1.482 56.201 54.840 -0.201 0.000 0.763 72 L CB -0.284 41.670 42.059 -0.175 0.000 0.908 72 L HN 0.031 nan 8.230 nan 0.000 0.437 73 R N -0.528 119.785 120.500 -0.311 0.000 2.066 73 R HA -0.041 4.308 4.340 0.016 0.000 0.232 73 R C 2.279 178.648 176.300 0.116 0.000 1.131 73 R CA 1.497 57.468 56.100 -0.216 0.000 0.955 73 R CB -0.993 28.991 30.300 -0.526 0.000 0.851 73 R HN 0.387 nan 8.270 nan 0.000 0.432 74 L N 0.658 121.934 121.223 0.088 0.000 2.012 74 L HA -0.184 4.165 4.340 0.016 0.000 0.210 74 L C 2.507 179.488 176.870 0.185 0.000 1.073 74 L CA 1.274 56.170 54.840 0.094 0.000 0.748 74 L CB -0.465 41.680 42.059 0.144 0.000 0.891 74 L HN 0.124 nan 8.230 nan 0.000 0.431 75 L N -0.615 120.663 121.223 0.093 0.000 2.093 75 L HA -0.201 4.148 4.340 0.016 0.000 0.208 75 L C 2.249 179.185 176.870 0.109 0.000 1.085 75 L CA 1.227 56.118 54.840 0.086 0.000 0.755 75 L CB -0.449 41.585 42.059 -0.041 0.000 0.904 75 L HN 0.211 nan 8.230 nan 0.000 0.435 76 K N -1.327 119.130 120.400 0.094 0.000 2.574 76 K HA -0.151 4.178 4.320 0.016 0.000 0.193 76 K C 1.310 178.071 176.600 0.268 0.000 1.035 76 K CA 0.513 56.895 56.287 0.159 0.000 0.982 76 K CB 0.036 32.608 32.500 0.119 0.000 0.795 76 K HN 0.294 nan 8.250 nan 0.000 0.491 77 H N -0.833 118.329 119.070 0.153 0.000 2.521 77 H HA 0.211 4.776 4.556 0.015 0.000 0.267 77 H C -0.039 175.404 175.328 0.192 0.000 0.963 77 H CA 0.008 56.161 56.048 0.174 0.000 1.175 77 H CB 0.598 30.478 29.762 0.198 0.000 1.450 77 H HN -0.096 nan 8.280 nan 0.000 0.472 78 M N 2.112 121.855 119.600 0.238 0.000 2.538 78 M HA 0.127 4.617 4.480 0.016 0.000 0.327 78 M C -0.629 175.769 176.300 0.164 0.000 1.545 78 M CA 0.450 55.913 55.300 0.273 0.000 1.380 78 M CB -0.551 32.184 32.600 0.224 0.000 1.657 78 M HN 0.078 nan 8.290 nan 0.000 0.459 79 K N 2.525 123.006 120.400 0.134 0.000 2.602 79 K HA 0.290 4.620 4.320 0.016 0.000 0.201 79 K C -0.709 175.720 176.600 -0.285 0.000 1.070 79 K CA -0.178 56.098 56.287 -0.018 0.000 1.026 79 K CB 0.635 33.158 32.500 0.037 0.000 1.534 79 K HN 0.463 nan 8.250 nan 0.000 0.560 80 H N 0.318 119.055 119.070 -0.555 0.000 2.851 80 H HA 0.156 4.721 4.556 0.015 0.000 0.372 80 H C -0.079 175.058 175.328 -0.319 0.000 1.158 80 H CA -0.385 55.279 56.048 -0.641 0.000 1.159 80 H CB 1.759 30.849 29.762 -1.120 0.000 1.757 80 H HN 0.367 nan 8.280 nan 0.000 0.546 81 E N 1.605 121.535 120.200 -0.449 0.000 2.338 81 E HA -0.107 4.253 4.350 0.016 0.000 0.197 81 E C 0.318 176.849 176.600 -0.114 0.000 1.007 81 E CA 1.081 57.337 56.400 -0.240 0.000 0.849 81 E CB 0.179 29.726 29.700 -0.255 0.000 0.774 81 E HN 0.521 nan 8.360 nan 0.000 0.506 82 N N -0.454 118.254 118.700 0.013 0.000 2.177 82 N HA 0.097 4.846 4.740 0.016 0.000 0.218 82 N C -1.206 174.309 175.510 0.009 0.000 1.182 82 N CA -0.091 52.969 53.050 0.016 0.000 0.882 82 N CB 1.585 40.069 38.487 -0.005 0.000 1.052 82 N HN -0.149 nan 8.380 nan 0.000 0.519 83 V N 1.748 121.669 119.914 0.011 0.000 2.380 83 V HA 0.283 4.412 4.120 0.016 0.000 0.286 83 V C 0.028 176.186 176.094 0.107 0.000 1.015 83 V CA -1.076 61.237 62.300 0.022 0.000 0.834 83 V CB 1.398 33.144 31.823 -0.128 0.000 1.009 83 V HN 0.164 nan 8.190 nan 0.000 0.428 84 I N 4.338 125.017 120.570 0.181 0.000 2.989 84 I HA 0.215 4.395 4.170 0.016 0.000 0.311 84 I C 1.080 177.308 176.117 0.185 0.000 1.221 84 I CA 1.445 62.843 61.300 0.164 0.000 1.449 84 I CB 0.429 38.505 38.000 0.127 0.000 1.325 84 I HN 0.730 nan 8.210 nan 0.000 0.557 85 G N 6.767 115.659 108.800 0.153 0.000 2.441 85 G HA2 0.524 4.493 3.960 0.016 0.000 0.334 85 G HA3 0.524 4.493 3.960 0.016 0.000 0.334 85 G C -1.316 173.650 174.900 0.111 0.000 1.161 85 G CA -0.888 44.298 45.100 0.142 0.000 0.935 85 G HN 0.634 nan 8.290 nan 0.000 0.488 86 L N 1.636 122.921 121.223 0.102 0.000 2.278 86 L HA 0.391 4.740 4.340 0.016 0.000 0.287 86 L C 0.797 177.758 176.870 0.153 0.000 1.072 86 L CA -0.149 54.718 54.840 0.045 0.000 0.819 86 L CB 0.582 42.606 42.059 -0.058 0.000 1.176 86 L HN 0.533 nan 8.230 nan 0.000 0.435 87 L N 2.527 123.817 121.223 0.111 0.000 2.200 87 L HA 0.323 4.673 4.340 0.016 0.000 0.200 87 L C -0.045 177.056 176.870 0.386 0.000 1.072 87 L CA 0.322 55.274 54.840 0.186 0.000 0.787 87 L CB 0.013 42.075 42.059 0.005 0.000 0.957 87 L HN 0.593 nan 8.230 nan 0.000 0.459 88 D N -1.090 119.428 120.400 0.196 0.000 2.947 88 D HA 0.410 5.059 4.640 0.016 0.000 0.224 88 D C -1.544 174.729 176.300 -0.044 0.000 1.230 88 D CA -0.130 54.033 54.000 0.272 0.000 0.871 88 D CB 3.114 44.151 40.800 0.396 0.000 1.671 88 D HN -0.260 nan 8.370 nan 0.000 0.507 89 V N 4.972 124.810 119.914 -0.125 0.000 2.525 89 V HA 0.848 4.978 4.120 0.016 0.000 0.299 89 V C -1.495 174.692 176.094 0.156 0.000 1.034 89 V CA -0.447 61.751 62.300 -0.170 0.000 0.863 89 V CB 0.766 32.344 31.823 -0.407 0.000 0.999 89 V HN 0.478 nan 8.190 nan 0.000 0.423 90 F N 3.053 123.083 119.950 0.134 0.000 2.643 90 F HA 0.918 5.454 4.527 0.015 0.000 0.314 90 F C -0.695 175.321 175.800 0.360 0.000 1.096 90 F CA -0.807 57.333 58.000 0.233 0.000 0.953 90 F CB 1.983 41.118 39.000 0.225 0.000 1.345 90 F HN 0.445 nan 8.300 nan 0.000 0.468 91 T N 1.335 116.313 114.554 0.706 0.000 2.971 91 T HA 0.453 4.812 4.350 0.016 0.000 0.304 91 T C -2.432 172.478 174.700 0.351 0.000 1.038 91 T CA -1.694 60.767 62.100 0.603 0.000 1.007 91 T CB 1.846 71.055 68.868 0.569 0.000 1.055 91 T HN 0.459 nan 8.240 nan 0.000 0.451 92 P HA 0.092 nan 4.420 nan 0.000 0.219 92 P C 0.259 177.347 177.300 -0.353 0.000 1.146 92 P CA 0.419 63.160 63.100 -0.598 0.000 0.808 92 P CB -0.099 31.495 31.700 -0.176 0.000 0.779 93 A N 0.628 123.466 122.820 0.029 0.000 2.591 93 A HA -0.118 4.212 4.320 0.016 0.000 0.244 93 A C 1.322 178.967 177.584 0.101 0.000 1.031 93 A CA 0.547 52.670 52.037 0.144 0.000 0.767 93 A CB -0.201 19.042 19.000 0.404 0.000 0.942 93 A HN 0.161 nan 8.150 nan 0.000 0.514 94 R N 1.048 121.591 120.500 0.071 0.000 2.280 94 R HA 0.098 4.447 4.340 0.016 0.000 0.195 94 R C 0.174 176.538 176.300 0.107 0.000 0.935 94 R CA 0.991 57.131 56.100 0.066 0.000 1.033 94 R CB 0.043 30.360 30.300 0.028 0.000 0.964 94 R HN 0.892 nan 8.270 nan 0.000 0.489 95 S N -1.144 114.625 115.700 0.115 0.000 2.588 95 S HA 0.144 4.624 4.470 0.016 0.000 0.269 95 S C 0.279 174.790 174.600 -0.149 0.000 1.157 95 S CA -0.914 57.298 58.200 0.021 0.000 0.824 95 S CB 1.400 64.585 63.200 -0.025 0.000 1.126 95 S HN 0.004 nan 8.310 nan 0.000 0.464 96 L N 1.227 122.081 121.223 -0.615 0.000 2.042 96 L HA 0.052 4.401 4.340 0.016 0.000 0.210 96 L C 2.023 178.711 176.870 -0.302 0.000 1.076 96 L CA 2.176 56.459 54.840 -0.928 0.000 0.749 96 L CB -1.057 40.465 42.059 -0.896 0.000 0.893 96 L HN 0.867 nan 8.230 nan 0.000 0.432 97 E N -0.513 119.575 120.200 -0.186 0.000 2.268 97 E HA -0.160 4.199 4.350 0.016 0.000 0.195 97 E C 1.851 178.431 176.600 -0.032 0.000 0.995 97 E CA 1.054 57.399 56.400 -0.091 0.000 0.836 97 E CB -0.092 29.563 29.700 -0.074 0.000 0.763 97 E HN 0.610 nan 8.360 nan 0.000 0.491 98 E N -0.448 119.755 120.200 0.005 0.000 2.498 98 E HA 0.017 4.376 4.350 0.016 0.000 0.203 98 E C -0.465 176.215 176.600 0.134 0.000 1.013 98 E CA -0.368 56.064 56.400 0.052 0.000 0.927 98 E CB 0.268 29.998 29.700 0.050 0.000 1.012 98 E HN 0.136 nan 8.360 nan 0.000 0.482 99 F N 1.714 121.654 119.950 -0.016 0.000 2.512 99 F HA 0.154 4.690 4.527 0.016 0.000 0.350 99 F C 0.126 175.979 175.800 0.088 0.000 1.212 99 F CA 0.537 58.580 58.000 0.071 0.000 1.099 99 F CB -0.150 38.928 39.000 0.131 0.000 1.238 99 F HN -0.083 nan 8.300 nan 0.000 0.600 100 N N 2.278 120.906 118.700 -0.120 0.000 2.145 100 N HA 0.094 4.843 4.740 0.016 0.000 0.219 100 N C -1.181 174.253 175.510 -0.127 0.000 1.266 100 N CA -0.241 52.757 53.050 -0.086 0.000 0.902 100 N CB 0.510 38.990 38.487 -0.012 0.000 1.078 100 N HN 0.389 nan 8.380 nan 0.000 0.513 101 D N 0.857 121.176 120.400 -0.136 0.000 2.646 101 D HA 0.340 4.989 4.640 0.016 0.000 0.245 101 D C -0.994 175.275 176.300 -0.051 0.000 1.099 101 D CA -0.267 53.642 54.000 -0.151 0.000 0.849 101 D CB 3.291 44.080 40.800 -0.018 0.000 1.448 101 D HN -0.262 nan 8.370 nan 0.000 0.489 102 V N 2.625 122.371 119.914 -0.281 0.000 2.540 102 V HA 0.431 4.561 4.120 0.016 0.000 0.302 102 V C -1.168 174.651 176.094 -0.459 0.000 1.035 102 V CA -0.722 61.500 62.300 -0.130 0.000 0.873 102 V CB 1.336 33.106 31.823 -0.088 0.000 0.992 102 V HN 0.407 nan 8.190 nan 0.000 0.428 103 Y N 4.140 124.169 120.300 -0.453 0.000 2.462 103 Y HA 0.771 5.330 4.550 0.014 0.000 0.346 103 Y C -0.302 175.194 175.900 -0.674 0.000 0.976 103 Y CA -1.059 56.605 58.100 -0.727 0.000 1.044 103 Y CB 1.833 39.514 38.460 -1.300 0.000 1.230 103 Y HN 0.428 nan 8.280 nan 0.000 0.455 104 L N 3.518 124.554 121.223 -0.312 0.000 2.346 104 L HA 0.852 5.202 4.340 0.016 0.000 0.276 104 L C -1.004 175.770 176.870 -0.160 0.000 1.006 104 L CA -1.121 53.574 54.840 -0.242 0.000 0.817 104 L CB 1.843 43.775 42.059 -0.212 0.000 1.272 104 L HN 0.312 nan 8.230 nan 0.000 0.421 105 V N 0.599 120.440 119.914 -0.121 0.000 2.604 105 V HA 0.807 4.937 4.120 0.016 0.000 0.305 105 V C 0.062 176.122 176.094 -0.056 0.000 1.043 105 V CA -0.430 61.826 62.300 -0.072 0.000 0.888 105 V CB 1.773 33.565 31.823 -0.052 0.000 0.995 105 V HN 0.935 nan 8.190 nan 0.000 0.429 106 T N -0.303 114.220 114.554 -0.051 0.000 2.812 106 T HA 0.502 4.861 4.350 0.016 0.000 0.294 106 T C -0.523 174.148 174.700 -0.048 0.000 1.159 106 T CA -0.802 61.274 62.100 -0.041 0.000 1.008 106 T CB 1.580 70.455 68.868 0.012 0.000 1.289 106 T HN 0.603 nan 8.240 nan 0.000 0.514 107 H N 0.301 119.391 119.070 0.033 0.000 2.790 107 H HA 0.303 4.868 4.556 0.015 0.000 0.358 107 H C 0.024 175.367 175.328 0.025 0.000 1.103 107 H CA -0.178 55.888 56.048 0.031 0.000 1.426 107 H CB 0.978 30.756 29.762 0.027 0.000 1.424 107 H HN 0.449 nan 8.280 nan 0.000 0.599 108 L N 2.757 124.074 121.223 0.156 0.000 2.418 108 L HA 0.143 4.493 4.340 0.016 0.000 0.265 108 L C -0.162 176.762 176.870 0.090 0.000 1.143 108 L CA -0.142 54.757 54.840 0.098 0.000 0.809 108 L CB 0.538 42.646 42.059 0.082 0.000 1.124 108 L HN 0.483 nan 8.230 nan 0.000 0.456 109 M N 1.788 121.424 119.600 0.061 0.000 2.811 109 M HA 0.411 4.901 4.480 0.016 0.000 0.303 109 M C 0.994 177.318 176.300 0.039 0.000 1.227 109 M CA -0.218 55.108 55.300 0.044 0.000 0.874 109 M CB 0.721 33.340 32.600 0.032 0.000 1.681 109 M HN 0.674 nan 8.290 nan 0.000 0.500 110 G N 0.102 108.922 108.800 0.034 0.000 2.497 110 G HA2 0.463 4.433 3.960 0.016 0.000 0.210 110 G HA3 0.463 4.433 3.960 0.016 0.000 0.210 110 G C 0.043 174.961 174.900 0.030 0.000 1.177 110 G CA 0.697 45.818 45.100 0.034 0.000 0.822 110 G HN 0.804 nan 8.290 nan 0.000 0.550 111 A N 0.124 122.960 122.820 0.027 0.000 2.587 111 A HA 0.605 4.934 4.320 0.016 0.000 0.293 111 A C -1.740 175.853 177.584 0.015 0.000 1.087 111 A CA -0.446 51.605 52.037 0.024 0.000 0.692 111 A CB 1.336 20.354 19.000 0.030 0.000 1.291 111 A HN 0.247 nan 8.150 nan 0.000 0.407 112 D N 0.105 120.511 120.400 0.009 0.000 2.294 112 D HA 0.398 5.048 4.640 0.016 0.000 0.250 112 D C 0.672 176.968 176.300 -0.006 0.000 1.058 112 D CA -0.689 53.309 54.000 -0.004 0.000 0.950 112 D CB 0.539 41.334 40.800 -0.008 0.000 1.158 112 D HN 0.305 nan 8.370 nan 0.000 0.453 113 L N 0.531 121.739 121.223 -0.026 0.000 2.549 113 L HA -0.121 4.228 4.340 0.016 0.000 0.230 113 L C 1.587 178.447 176.870 -0.017 0.000 1.162 113 L CA 0.672 55.493 54.840 -0.032 0.000 0.834 113 L CB -0.698 41.324 42.059 -0.061 0.000 0.947 113 L HN 0.474 nan 8.230 nan 0.000 0.452 114 N N -0.098 118.601 118.700 -0.002 0.000 2.081 114 N HA -0.145 4.605 4.740 0.016 0.000 0.191 114 N C 1.520 177.050 175.510 0.033 0.000 1.053 114 N CA 1.278 54.345 53.050 0.028 0.000 0.846 114 N CB 0.079 38.586 38.487 0.033 0.000 1.032 114 N HN 0.324 nan 8.380 nan 0.000 0.431 115 N N 1.280 119.997 118.700 0.029 0.000 2.272 115 N HA -0.129 4.620 4.740 0.016 0.000 0.185 115 N C 1.532 177.061 175.510 0.032 0.000 1.014 115 N CA 0.675 53.745 53.050 0.032 0.000 0.870 115 N CB -0.230 38.274 38.487 0.029 0.000 0.975 115 N HN 0.315 nan 8.380 nan 0.000 0.433 116 I N 0.956 121.541 120.570 0.026 0.000 2.127 116 I HA -0.184 3.995 4.170 0.016 0.000 0.241 116 I C 2.180 178.310 176.117 0.021 0.000 1.075 116 I CA 1.040 62.356 61.300 0.028 0.000 1.334 116 I CB -0.808 37.200 38.000 0.015 0.000 1.040 116 I HN -0.057 nan 8.210 nan 0.000 0.405 117 V N 0.721 120.639 119.914 0.008 0.000 2.649 117 V HA -0.081 4.049 4.120 0.016 0.000 0.248 117 V C 1.729 177.839 176.094 0.027 0.000 1.054 117 V CA 1.223 63.529 62.300 0.009 0.000 1.073 117 V CB -0.735 31.087 31.823 -0.002 0.000 0.699 117 V HN 0.491 nan 8.190 nan 0.000 0.463 121 K N 1.104 121.522 120.400 0.029 0.000 2.414 121 K HA 0.744 5.073 4.320 0.016 0.000 0.272 121 K C 0.020 176.639 176.600 0.031 0.000 0.993 121 K CA -0.038 56.263 56.287 0.024 0.000 0.964 121 K CB 0.547 33.064 32.500 0.029 0.000 0.925 121 K HN 0.853 nan 8.250 nan 0.000 0.487 122 L N 2.076 123.300 121.223 0.002 0.000 2.325 122 L HA 0.413 4.762 4.340 0.016 0.000 0.279 122 L C 1.392 178.298 176.870 0.060 0.000 1.054 122 L CA -0.138 54.698 54.840 -0.007 0.000 0.804 122 L CB 1.594 43.531 42.059 -0.203 0.000 1.200 122 L HN 0.991 nan 8.230 nan 0.000 0.436 123 T N -1.723 112.917 114.554 0.143 0.000 2.754 123 T HA 0.132 4.491 4.350 0.016 0.000 0.286 123 T C 0.843 175.641 174.700 0.163 0.000 0.997 123 T CA -0.328 61.858 62.100 0.144 0.000 0.982 123 T CB 0.697 69.651 68.868 0.144 0.000 1.027 123 T HN 0.599 nan 8.240 nan 0.000 0.529 124 D N -0.088 120.398 120.400 0.144 0.000 2.084 124 D HA -0.117 4.532 4.640 0.016 0.000 0.194 124 D C 1.703 178.098 176.300 0.157 0.000 0.990 124 D CA 1.423 55.520 54.000 0.160 0.000 0.826 124 D CB -0.373 40.510 40.800 0.139 0.000 0.971 124 D HN 0.759 nan 8.370 nan 0.000 0.453 125 D N -1.774 118.713 120.400 0.145 0.000 2.219 125 D HA -0.139 4.510 4.640 0.016 0.000 0.205 125 D C 1.802 178.268 176.300 0.277 0.000 0.970 125 D CA 0.889 55.000 54.000 0.186 0.000 0.851 125 D CB -0.084 40.797 40.800 0.134 0.000 0.943 125 D HN 0.420 nan 8.370 nan 0.000 0.488 126 H N -1.137 118.016 119.070 0.137 0.000 2.321 126 H HA -0.084 4.481 4.556 0.015 0.000 0.300 126 H C 1.992 177.404 175.328 0.139 0.000 1.087 126 H CA 1.284 57.415 56.048 0.137 0.000 1.319 126 H CB 0.235 30.057 29.762 0.099 0.000 1.379 126 H HN -0.005 nan 8.280 nan 0.000 0.501 127 V N 0.980 121.036 119.914 0.237 0.000 2.295 127 V HA -0.277 3.852 4.120 0.016 0.000 0.246 127 V C 2.332 178.583 176.094 0.261 0.000 1.049 127 V CA 1.946 64.351 62.300 0.174 0.000 1.024 127 V CB -0.591 31.334 31.823 0.169 0.000 0.648 127 V HN 0.523 nan 8.190 nan 0.000 0.447 128 Q N -1.151 118.797 119.800 0.246 0.000 2.112 128 Q HA -0.251 4.098 4.340 0.016 0.000 0.206 128 Q C 2.155 178.333 176.000 0.297 0.000 0.987 128 Q CA 2.177 58.124 55.803 0.239 0.000 0.858 128 Q CB -0.259 28.513 28.738 0.056 0.000 0.905 128 Q HN 0.656 nan 8.270 nan 0.000 0.420 129 F N 0.417 120.312 119.950 -0.091 0.000 2.416 129 F HA 0.009 4.546 4.527 0.016 0.000 0.296 129 F C 1.597 177.329 175.800 -0.113 0.000 1.099 129 F CA 0.585 58.345 58.000 -0.400 0.000 1.427 129 F CB 0.121 38.770 39.000 -0.585 0.000 1.079 129 F HN -0.050 nan 8.300 nan 0.000 0.536 130 L N -0.582 120.594 121.223 -0.078 0.000 2.068 130 L HA -0.174 4.175 4.340 0.016 0.000 0.204 130 L C 2.298 179.076 176.870 -0.153 0.000 1.076 130 L CA 0.552 55.300 54.840 -0.153 0.000 0.753 130 L CB -0.527 41.505 42.059 -0.045 0.000 0.910 130 L HN 0.032 nan 8.230 nan 0.000 0.439 131 I N -0.878 119.690 120.570 -0.004 0.000 2.315 131 I HA -0.293 3.886 4.170 0.016 0.000 0.248 131 I C 2.491 178.501 176.117 -0.179 0.000 1.117 131 I CA 1.443 62.758 61.300 0.026 0.000 1.404 131 I CB -1.226 36.931 38.000 0.262 0.000 1.071 131 I HN 0.252 nan 8.210 nan 0.000 0.419 132 Y N 2.296 122.347 120.300 -0.415 0.000 2.097 132 Y HA -0.301 4.258 4.550 0.015 0.000 0.282 132 Y C 2.759 178.370 175.900 -0.482 0.000 1.152 132 Y CA 2.004 59.639 58.100 -0.775 0.000 1.136 132 Y CB -0.585 37.587 38.460 -0.479 0.000 0.975 132 Y HN 0.209 nan 8.280 nan 0.000 0.498 133 Q N -0.011 119.451 119.800 -0.563 0.000 2.061 133 Q HA -0.214 4.135 4.340 0.016 0.000 0.204 133 Q C 2.387 178.144 176.000 -0.405 0.000 0.984 133 Q CA 2.338 57.821 55.803 -0.533 0.000 0.846 133 Q CB -0.304 28.114 28.738 -0.534 0.000 0.902 133 Q HN 0.597 nan 8.270 nan 0.000 0.421 134 I N 0.480 120.854 120.570 -0.327 0.000 2.208 134 I HA -0.315 3.864 4.170 0.016 0.000 0.245 134 I C 2.136 178.084 176.117 -0.282 0.000 1.097 134 I CA 1.187 62.335 61.300 -0.253 0.000 1.363 134 I CB -0.285 37.599 38.000 -0.193 0.000 1.051 134 I HN 0.224 nan 8.210 nan 0.000 0.413 135 L N -0.080 120.944 121.223 -0.332 0.000 2.156 135 L HA -0.128 4.221 4.340 0.016 0.000 0.208 135 L C 2.726 179.367 176.870 -0.382 0.000 1.095 135 L CA 0.916 55.556 54.840 -0.334 0.000 0.770 135 L CB -0.485 41.369 42.059 -0.341 0.000 0.914 135 L HN 0.159 nan 8.230 nan 0.000 0.439 136 R N 0.134 120.344 120.500 -0.482 0.000 2.075 136 R HA -0.120 4.229 4.340 0.016 0.000 0.232 136 R C 2.294 178.369 176.300 -0.374 0.000 1.126 136 R CA 1.381 57.230 56.100 -0.419 0.000 0.963 136 R CB -0.434 29.559 30.300 -0.512 0.000 0.858 136 R HN 0.396 nan 8.270 nan 0.000 0.435 137 G N 0.830 109.412 108.800 -0.364 0.000 2.418 137 G HA2 -0.233 3.737 3.960 0.016 0.000 0.217 137 G HA3 -0.233 3.737 3.960 0.016 0.000 0.217 137 G C 1.440 176.105 174.900 -0.391 0.000 1.158 137 G CA 0.532 45.380 45.100 -0.421 0.000 0.771 137 G HN 0.193 nan 8.290 nan 0.000 0.545 138 L N 0.158 121.161 121.223 -0.368 0.000 2.012 138 L HA -0.120 4.229 4.340 0.016 0.000 0.210 138 L C 2.855 179.433 176.870 -0.487 0.000 1.073 138 L CA 1.521 56.063 54.840 -0.496 0.000 0.748 138 L CB -0.402 41.297 42.059 -0.600 0.000 0.891 138 L HN 0.133 nan 8.230 nan 0.000 0.431 139 K N -0.591 119.610 120.400 -0.331 0.000 2.173 139 K HA -0.281 4.048 4.320 0.016 0.000 0.207 139 K C 2.140 178.685 176.600 -0.092 0.000 1.046 139 K CA 2.022 58.215 56.287 -0.157 0.000 0.929 139 K CB -0.201 32.222 32.500 -0.128 0.000 0.720 139 K HN 0.300 nan 8.250 nan 0.000 0.453 140 Y N 0.440 120.535 120.300 -0.342 0.000 2.262 140 Y HA -0.015 4.544 4.550 0.016 0.000 0.295 140 Y C 2.041 177.801 175.900 -0.233 0.000 1.121 140 Y CA 0.977 58.887 58.100 -0.316 0.000 1.144 140 Y CB -0.116 37.982 38.460 -0.602 0.000 1.043 140 Y HN -0.089 nan 8.280 nan 0.000 0.528 141 I N -0.231 120.236 120.570 -0.172 0.000 2.163 141 I HA -0.382 3.797 4.170 0.016 0.000 0.243 141 I C 2.194 178.282 176.117 -0.048 0.000 1.085 141 I CA 1.597 62.767 61.300 -0.217 0.000 1.347 141 I CB -0.433 37.410 38.000 -0.261 0.000 1.044 141 I HN 0.307 nan 8.210 nan 0.000 0.408 142 H N 0.382 119.366 119.070 -0.144 0.000 2.321 142 H HA -0.122 4.443 4.556 0.016 0.000 0.300 142 H C 2.576 177.846 175.328 -0.097 0.000 1.087 142 H CA 1.633 57.624 56.048 -0.094 0.000 1.319 142 H CB -0.709 29.015 29.762 -0.063 0.000 1.379 142 H HN 0.366 nan 8.280 nan 0.000 0.501 143 S N -0.153 115.547 115.700 -0.001 0.000 2.469 143 S HA 0.000 4.479 4.470 0.016 0.000 0.238 143 S C 1.917 176.468 174.600 -0.080 0.000 0.998 143 S CA 0.672 58.842 58.200 -0.049 0.000 0.957 143 S CB -0.182 62.974 63.200 -0.072 0.000 0.764 143 S HN 0.424 nan 8.310 nan 0.000 0.514 144 A N 0.848 123.590 122.820 -0.130 0.000 2.462 144 A HA 0.418 4.747 4.320 0.016 0.000 0.261 144 A C 0.521 178.100 177.584 -0.008 0.000 1.323 144 A CA 0.198 52.186 52.037 -0.080 0.000 0.913 144 A CB -0.847 18.036 19.000 -0.195 0.000 1.028 144 A HN 0.445 nan 8.150 nan 0.000 0.511 145 D N -0.403 119.991 120.400 -0.011 0.000 2.686 145 D HA -0.146 4.503 4.640 0.016 0.000 0.235 145 D C -0.413 175.887 176.300 -0.001 0.000 1.160 145 D CA 0.842 54.840 54.000 -0.004 0.000 0.645 145 D CB -0.972 39.840 40.800 0.020 0.000 1.039 145 D HN 0.301 nan 8.370 nan 0.000 0.423 146 I N -0.224 120.335 120.570 -0.019 0.000 2.608 146 I HA 0.731 4.910 4.170 0.016 0.000 0.295 146 I C 0.838 176.995 176.117 0.066 0.000 1.049 146 I CA -0.886 60.411 61.300 -0.005 0.000 1.063 146 I CB 1.328 39.277 38.000 -0.085 0.000 1.248 146 I HN 0.082 nan 8.210 nan 0.000 0.424 147 I N 3.429 124.044 120.570 0.076 0.000 2.509 147 I HA 0.406 4.585 4.170 0.016 0.000 0.293 147 I C 1.092 177.318 176.117 0.181 0.000 1.020 147 I CA -0.613 60.780 61.300 0.155 0.000 1.088 147 I CB 1.471 39.515 38.000 0.073 0.000 1.267 147 I HN 0.831 nan 8.210 nan 0.000 0.430 148 H N 4.283 123.447 119.070 0.156 0.000 2.357 148 H HA -0.082 4.483 4.556 0.015 0.000 0.301 148 H C 2.166 177.561 175.328 0.113 0.000 1.082 148 H CA 3.128 59.264 56.048 0.147 0.000 1.342 148 H CB 0.280 30.117 29.762 0.125 0.000 1.389 148 H HN 1.399 nan 8.280 nan 0.000 0.511 149 R N 0.091 120.774 120.500 0.304 0.000 4.115 149 R HA -0.263 4.087 4.340 0.016 0.000 0.417 149 R C 1.166 177.621 176.300 0.258 0.000 0.756 149 R CA 2.322 58.556 56.100 0.222 0.000 1.709 149 R CB -2.740 27.639 30.300 0.130 0.000 2.307 149 R HN 0.544 nan 8.270 nan 0.000 0.451 150 D N -1.203 119.455 120.400 0.431 0.000 2.945 150 D HA 0.448 5.097 4.640 0.016 0.000 0.366 150 D C -0.473 175.912 176.300 0.142 0.000 1.352 150 D CA -0.414 53.760 54.000 0.291 0.000 0.810 150 D CB 0.214 41.138 40.800 0.208 0.000 1.170 150 D HN 0.526 nan 8.370 nan 0.000 0.461 151 L N 2.193 123.336 121.223 -0.134 0.000 2.462 151 L HA 0.293 4.643 4.340 0.016 0.000 0.272 151 L C -0.229 176.460 176.870 -0.302 0.000 1.166 151 L CA 0.794 55.344 54.840 -0.483 0.000 0.880 151 L CB -0.126 41.668 42.059 -0.442 0.000 1.142 151 L HN 0.135 nan 8.230 nan 0.000 0.473 152 K N 2.931 123.099 120.400 -0.388 0.000 2.575 152 K HA 0.449 4.778 4.320 0.016 0.000 0.279 152 K C -2.770 173.584 176.600 -0.409 0.000 0.969 152 K CA -1.667 54.247 56.287 -0.623 0.000 0.868 152 K CB 0.874 33.110 32.500 -0.441 0.000 1.457 152 K HN 0.009 nan 8.250 nan 0.000 0.426 153 P HA -0.275 nan 4.420 nan 0.000 0.217 153 P C 1.170 178.406 177.300 -0.107 0.000 1.151 153 P CA 2.082 65.072 63.100 -0.183 0.000 0.849 153 P CB 0.044 31.690 31.700 -0.090 0.000 0.787 154 S N -1.095 114.551 115.700 -0.090 0.000 2.595 154 S HA -0.093 4.386 4.470 0.016 0.000 0.235 154 S C 1.129 175.707 174.600 -0.037 0.000 0.974 154 S CA 1.032 59.205 58.200 -0.045 0.000 0.942 154 S CB -1.230 61.951 63.200 -0.031 0.000 0.766 154 S HN 0.286 nan 8.310 nan 0.000 0.536 155 N N -0.144 118.524 118.700 -0.052 0.000 2.184 155 N HA 0.266 5.015 4.740 0.016 0.000 0.234 155 N C -0.717 174.786 175.510 -0.012 0.000 1.282 155 N CA -0.435 52.610 53.050 -0.008 0.000 0.877 155 N CB -0.163 38.360 38.487 0.059 0.000 1.184 155 N HN 0.336 nan 8.380 nan 0.000 0.510 156 L N 1.112 122.302 121.223 -0.054 0.000 2.294 156 L HA 0.839 5.189 4.340 0.016 0.000 0.283 156 L C -0.552 176.293 176.870 -0.040 0.000 1.015 156 L CA -0.787 54.017 54.840 -0.059 0.000 0.831 156 L CB 1.693 43.690 42.059 -0.103 0.000 1.217 156 L HN 0.194 nan 8.230 nan 0.000 0.420 157 A N 3.734 126.540 122.820 -0.023 0.000 2.350 157 A HA 0.926 5.255 4.320 0.016 0.000 0.324 157 A C -0.665 176.911 177.584 -0.014 0.000 1.118 157 A CA -0.581 51.450 52.037 -0.010 0.000 0.783 157 A CB 1.716 20.720 19.000 0.006 0.000 1.236 157 A HN 0.479 nan 8.150 nan 0.000 0.457 158 V N 0.378 120.291 119.914 -0.002 0.000 3.040 158 V HA 0.729 4.859 4.120 0.016 0.000 0.312 158 V C -0.367 175.739 176.094 0.021 0.000 1.115 158 V CA -1.023 61.280 62.300 0.005 0.000 0.998 158 V CB 1.748 33.581 31.823 0.016 0.000 1.042 158 V HN 1.053 nan 8.190 nan 0.000 0.433 159 N N 1.519 120.233 118.700 0.024 0.000 2.620 159 N HA 0.260 5.010 4.740 0.016 0.000 0.307 159 N C 1.092 176.626 175.510 0.041 0.000 1.316 159 N CA 0.120 53.187 53.050 0.029 0.000 0.931 159 N CB 0.010 38.508 38.487 0.018 0.000 1.116 159 N HN 0.815 nan 8.380 nan 0.000 0.573 160 E N -1.208 119.015 120.200 0.038 0.000 2.072 160 E HA -0.215 4.144 4.350 0.016 0.000 0.191 160 E C 1.128 177.753 176.600 0.041 0.000 0.985 160 E CA 2.142 58.565 56.400 0.038 0.000 0.801 160 E CB -1.600 28.117 29.700 0.029 0.000 0.750 160 E HN 0.745 nan 8.360 nan 0.000 0.452 161 D N 0.464 120.891 120.400 0.044 0.000 2.378 161 D HA 0.095 4.744 4.640 0.016 0.000 0.227 161 D C 1.176 177.548 176.300 0.119 0.000 1.012 161 D CA 1.114 55.148 54.000 0.057 0.000 0.905 161 D CB -0.947 39.882 40.800 0.048 0.000 0.895 161 D HN 0.397 nan 8.370 nan 0.000 0.532 162 C N -1.454 117.921 119.300 0.124 0.000 4.456 162 C HA 0.066 4.536 4.460 0.016 0.000 0.288 162 C C 1.068 176.143 174.990 0.142 0.000 1.374 162 C CA -0.088 59.033 59.018 0.171 0.000 1.956 162 C CB -2.879 25.026 27.740 0.275 0.000 1.255 162 C HN 1.083 nan 8.230 nan 0.000 0.788 163 E N -0.182 120.076 120.200 0.096 0.000 2.257 163 E HA 0.599 4.958 4.350 0.016 0.000 0.278 163 E C -0.558 176.014 176.600 -0.047 0.000 1.049 163 E CA 0.093 56.510 56.400 0.028 0.000 0.876 163 E CB 0.840 nan 29.700 nan 0.000 1.035 163 E HN 0.857 nan 8.360 nan 0.000 0.419 164 L N 2.168 123.318 121.223 -0.123 0.000 2.322 164 L HA 0.621 4.970 4.340 0.016 0.000 0.279 164 L C -0.515 176.302 176.870 -0.088 0.000 1.036 164 L CA -0.728 54.038 54.840 -0.123 0.000 0.807 164 L CB 1.589 43.526 42.059 -0.202 0.000 1.226 164 L HN 0.361 nan 8.230 nan 0.000 0.433 165 K N 6.193 126.564 120.400 -0.049 0.000 2.397 165 K HA 0.482 4.811 4.320 0.016 0.000 0.253 165 K C -1.094 175.520 176.600 0.022 0.000 0.932 165 K CA -0.395 55.889 56.287 -0.006 0.000 0.795 165 K CB 2.208 34.721 32.500 0.021 0.000 1.159 165 K HN 0.576 nan 8.250 nan 0.000 0.424 166 I N 3.898 124.507 120.570 0.065 0.000 2.301 166 I HA 0.163 4.342 4.170 0.016 0.000 0.292 166 I C -0.086 176.205 176.117 0.290 0.000 1.046 166 I CA -0.755 60.633 61.300 0.148 0.000 1.282 166 I CB 0.376 38.454 38.000 0.130 0.000 1.409 166 I HN 0.167 nan 8.210 nan 0.000 0.484 167 L N 6.014 127.357 121.223 0.200 0.000 2.344 167 L HA 0.400 4.749 4.340 0.016 0.000 0.272 167 L C 0.337 177.245 176.870 0.063 0.000 1.035 167 L CA 0.196 55.086 54.840 0.085 0.000 0.807 167 L CB 0.871 42.952 42.059 0.038 0.000 1.237 167 L HN 0.564 nan 8.230 nan 0.000 0.442 168 D N 1.160 121.425 120.400 -0.225 0.000 2.811 168 D HA -0.285 4.364 4.640 0.016 0.000 0.231 168 D C -0.180 175.795 176.300 -0.541 0.000 1.157 168 D CA 0.975 54.773 54.000 -0.336 0.000 0.716 168 D CB -1.813 38.901 40.800 -0.145 0.000 1.077 168 D HN 0.317 nan 8.370 nan 0.000 0.428 169 F N -1.725 117.998 119.950 -0.379 0.000 2.490 169 F HA 0.454 4.991 4.527 0.017 0.000 0.336 169 F C 1.821 177.397 175.800 -0.375 0.000 1.178 169 F CA -0.223 57.375 58.000 -0.670 0.000 1.301 169 F CB 0.282 39.117 39.000 -0.273 0.000 1.175 169 F HN 0.000 nan 8.300 nan 0.000 0.593 170 G N 1.056 109.803 108.800 -0.089 0.000 2.200 170 G HA2 -0.305 3.665 3.960 0.016 0.000 0.268 170 G HA3 -0.305 3.665 3.960 0.016 0.000 0.268 170 G C 0.434 175.290 174.900 -0.073 0.000 0.986 170 G CA 0.877 45.972 45.100 -0.009 0.000 0.677 170 G HN 0.702 nan 8.290 nan 0.000 0.532 171 L N 0.151 121.280 121.223 -0.157 0.000 2.292 171 L HA 0.547 4.897 4.340 0.016 0.000 0.196 171 L C 2.226 179.049 176.870 -0.079 0.000 1.246 171 L CA 0.331 55.090 54.840 -0.134 0.000 0.864 171 L CB -0.895 41.050 42.059 -0.189 0.000 1.044 171 L HN 0.333 nan 8.230 nan 0.000 0.504 172 A N 0.692 123.469 122.820 -0.073 0.000 2.580 172 A HA 0.229 4.558 4.320 0.016 0.000 0.244 172 A C 0.056 177.639 177.584 -0.000 0.000 1.045 172 A CA 0.766 52.786 52.037 -0.028 0.000 0.761 172 A CB -0.202 18.792 19.000 -0.010 0.000 0.962 172 A HN 0.480 nan 8.150 nan 0.000 0.512 185 T N 0.386 114.714 114.554 -0.377 0.000 3.034 185 T HA 0.034 4.393 4.350 0.016 0.000 0.248 185 T C 1.933 176.652 174.700 0.032 0.000 1.040 185 T CA 1.170 63.193 62.100 -0.129 0.000 1.107 185 T CB -0.318 68.528 68.868 -0.036 0.000 0.932 185 T HN 0.552 nan 8.240 nan 0.000 0.474 186 R N -0.270 120.243 120.500 0.021 0.000 2.159 186 R HA -0.131 4.218 4.340 0.016 0.000 0.237 186 R C 1.714 178.137 176.300 0.205 0.000 1.131 186 R CA 1.483 57.639 56.100 0.093 0.000 0.982 186 R CB -1.009 29.293 30.300 0.002 0.000 0.868 186 R HN 0.355 nan 8.270 nan 0.000 0.453 187 W N 0.931 122.213 121.300 -0.031 0.000 2.256 187 W HA -0.235 4.433 4.660 0.014 0.000 0.311 187 W C 1.119 177.436 176.519 -0.338 0.000 1.258 187 W CA 0.986 58.184 57.345 -0.244 0.000 1.269 187 W CB -0.903 28.244 29.460 -0.521 0.000 1.134 187 W HN 0.278 nan 8.180 nan 0.000 0.518 188 Y N -2.002 118.568 120.300 0.451 0.000 2.500 188 Y HA 0.297 4.854 4.550 0.013 0.000 0.246 188 Y C 1.089 177.255 175.900 0.443 0.000 1.146 188 Y CA -0.741 57.608 58.100 0.415 0.000 1.230 188 Y CB -0.357 38.259 38.460 0.261 0.000 1.214 188 Y HN -0.401 nan 8.280 nan 0.000 0.526 189 R N 2.156 122.888 120.500 0.386 0.000 2.267 189 R HA 0.551 4.901 4.340 0.016 0.000 0.319 189 R C 0.024 176.295 176.300 -0.049 0.000 1.067 189 R CA -0.136 56.083 56.100 0.197 0.000 0.936 189 R CB 0.324 30.688 30.300 0.106 0.000 1.006 189 R HN 0.221 nan 8.270 nan 0.000 0.452 190 A N 6.875 129.591 122.820 -0.173 0.000 2.546 190 A HA 0.175 4.504 4.320 0.016 0.000 0.243 190 A C -1.631 175.647 177.584 -0.510 0.000 1.063 190 A CA -1.012 50.646 52.037 -0.631 0.000 0.757 190 A CB 0.103 18.980 19.000 -0.203 0.000 0.991 190 A HN 0.745 nan 8.150 nan 0.000 0.503 191 P HA -0.188 nan 4.420 nan 0.000 0.219 191 P C 1.248 178.412 177.300 -0.226 0.000 1.146 191 P CA 1.416 64.275 63.100 -0.402 0.000 0.808 191 P CB 0.152 31.593 31.700 -0.431 0.000 0.779 192 E N -0.225 119.853 120.200 -0.204 0.000 2.472 192 E HA -0.110 4.249 4.350 0.016 0.000 0.200 192 E C 1.138 177.699 176.600 -0.065 0.000 1.046 192 E CA 0.871 57.208 56.400 -0.105 0.000 0.871 192 E CB -0.609 29.042 29.700 -0.081 0.000 0.806 192 E HN 0.329 nan 8.360 nan 0.000 0.533 193 I N 0.288 120.815 120.570 -0.072 0.000 3.621 193 I HA 0.250 4.429 4.170 0.016 0.000 0.325 193 I C 0.029 176.147 176.117 0.003 0.000 1.554 193 I CA -0.143 61.143 61.300 -0.023 0.000 1.053 193 I CB 0.496 38.491 38.000 -0.008 0.000 1.302 193 I HN 0.001 nan 8.210 nan 0.000 0.518 202 Q N -0.265 119.451 119.800 -0.141 0.000 2.135 202 Q HA -0.136 4.214 4.340 0.016 0.000 0.204 202 Q C 2.041 178.020 176.000 -0.036 0.000 0.981 202 Q CA 2.227 57.846 55.803 -0.307 0.000 0.856 202 Q CB -0.377 27.869 28.738 -0.819 0.000 0.902 202 Q HN 0.970 nan 8.270 nan 0.000 0.425 203 T N -1.116 113.463 114.554 0.042 0.000 3.320 203 T HA -0.019 4.340 4.350 0.016 0.000 0.262 203 T C 1.656 176.465 174.700 0.181 0.000 1.187 203 T CA 0.775 62.960 62.100 0.142 0.000 1.038 203 T CB -0.650 68.287 68.868 0.114 0.000 0.939 203 T HN 0.264 nan 8.240 nan 0.000 0.550 204 V N -1.428 118.583 119.914 0.162 0.000 2.719 204 V HA 0.017 4.147 4.120 0.016 0.000 0.252 204 V C 1.934 178.184 176.094 0.260 0.000 1.065 204 V CA 1.296 63.709 62.300 0.189 0.000 1.086 204 V CB -0.419 31.477 31.823 0.123 0.000 0.700 204 V HN 0.305 nan 8.190 nan 0.000 0.467 205 D N 0.579 121.123 120.400 0.240 0.000 2.323 205 D HA 0.062 4.712 4.640 0.016 0.000 0.209 205 D C 2.120 178.512 176.300 0.152 0.000 0.973 205 D CA 0.737 54.853 54.000 0.193 0.000 0.874 205 D CB 0.231 41.129 40.800 0.164 0.000 0.930 205 D HN 0.407 nan 8.370 nan 0.000 0.521 206 I N 0.475 121.153 120.570 0.181 0.000 2.252 206 I HA -0.200 3.979 4.170 0.016 0.000 0.245 206 I C 2.393 178.586 176.117 0.127 0.000 1.102 206 I CA 0.666 62.039 61.300 0.122 0.000 1.385 206 I CB -1.200 36.880 38.000 0.134 0.000 1.064 206 I HN 0.244 nan 8.210 nan 0.000 0.414 207 W N 2.429 123.786 121.300 0.095 0.000 2.315 207 W HA -0.280 4.389 4.660 0.014 0.000 0.323 207 W C 2.616 179.226 176.519 0.152 0.000 1.233 207 W CA 2.304 59.725 57.345 0.128 0.000 1.267 207 W CB -0.410 29.131 29.460 0.135 0.000 1.160 207 W HN 0.132 nan 8.180 nan 0.000 0.474 208 S N 0.797 116.677 115.700 0.301 0.000 2.374 208 S HA -0.217 4.263 4.470 0.016 0.000 0.227 208 S C 1.847 176.496 174.600 0.082 0.000 1.037 208 S CA 1.808 60.162 58.200 0.256 0.000 1.024 208 S CB -0.984 62.340 63.200 0.205 0.000 0.861 208 S HN 0.155 nan 8.310 nan 0.000 0.456 209 V N 1.977 121.895 119.914 0.007 0.000 2.214 209 V HA -0.231 3.898 4.120 0.016 0.000 0.247 209 V C 2.758 178.804 176.094 -0.080 0.000 1.051 209 V CA 2.181 64.452 62.300 -0.048 0.000 1.003 209 V CB -1.690 30.101 31.823 -0.053 0.000 0.635 209 V HN 0.590 nan 8.190 nan 0.000 0.447 210 G N -1.279 107.436 108.800 -0.142 0.000 2.503 210 G HA2 -0.331 3.638 3.960 0.016 0.000 0.221 210 G HA3 -0.331 3.638 3.960 0.016 0.000 0.221 210 G C 1.685 176.446 174.900 -0.230 0.000 1.131 210 G CA 1.540 46.506 45.100 -0.223 0.000 0.756 210 G HN 0.568 nan 8.290 nan 0.000 0.572 211 C N -0.041 119.140 119.300 -0.198 0.000 2.440 211 C HA 0.113 4.582 4.460 0.016 0.000 0.278 211 C C 2.809 177.834 174.990 0.058 0.000 1.295 211 C CA 0.452 59.408 59.018 -0.104 0.000 1.738 211 C CB -0.891 26.905 27.740 0.092 0.000 1.987 211 C HN 0.484 nan 8.230 nan 0.000 0.492 212 I N 0.069 120.686 120.570 0.079 0.000 2.333 212 I HA -0.183 3.997 4.170 0.016 0.000 0.246 212 I C 2.617 178.717 176.117 -0.028 0.000 1.106 212 I CA 1.218 62.545 61.300 0.045 0.000 1.411 212 I CB -0.402 37.568 38.000 -0.050 0.000 1.082 212 I HN 0.316 nan 8.210 nan 0.000 0.420 213 M N 0.747 120.303 119.600 -0.073 0.000 2.108 213 M HA -0.241 4.248 4.480 0.016 0.000 0.261 213 M C 2.409 178.613 176.300 -0.160 0.000 1.066 213 M CA 2.191 57.430 55.300 -0.103 0.000 1.107 213 M CB -0.108 32.413 32.600 -0.131 0.000 1.356 213 M HN 0.289 nan 8.290 nan 0.000 0.406 214 A N 0.056 122.750 122.820 -0.210 0.000 1.865 214 A HA -0.266 4.064 4.320 0.016 0.000 0.217 214 A C 1.927 179.493 177.584 -0.031 0.000 1.191 214 A CA 2.151 54.065 52.037 -0.205 0.000 0.623 214 A CB -1.017 17.918 19.000 -0.109 0.000 0.826 214 A HN 0.710 nan 8.150 nan 0.000 0.444 215 E N -0.192 119.995 120.200 -0.022 0.000 2.110 215 E HA -0.159 4.200 4.350 0.016 0.000 0.193 215 E C 1.874 178.473 176.600 -0.001 0.000 0.988 215 E CA 1.135 57.539 56.400 0.006 0.000 0.804 215 E CB -0.218 29.512 29.700 0.050 0.000 0.745 215 E HN 0.650 nan 8.360 nan 0.000 0.458 216 L N 0.201 121.410 121.223 -0.025 0.000 2.156 216 L HA -0.132 4.218 4.340 0.016 0.000 0.208 216 L C 2.405 179.259 176.870 -0.026 0.000 1.095 216 L CA 0.568 55.382 54.840 -0.043 0.000 0.770 216 L CB -0.261 41.758 42.059 -0.067 0.000 0.914 216 L HN 0.220 nan 8.230 nan 0.000 0.439 217 L N -0.741 120.470 121.223 -0.020 0.000 2.095 217 L HA -0.105 4.245 4.340 0.016 0.000 0.204 217 L C 2.749 179.649 176.870 0.049 0.000 1.080 217 L CA 1.665 56.509 54.840 0.007 0.000 0.759 217 L CB -0.663 41.369 42.059 -0.045 0.000 0.914 217 L HN 0.414 nan 8.230 nan 0.000 0.439 218 T N -3.391 111.205 114.554 0.070 0.000 2.837 218 T HA 0.240 4.599 4.350 0.016 0.000 0.242 218 T C 1.337 176.055 174.700 0.031 0.000 1.044 218 T CA 0.679 62.820 62.100 0.069 0.000 1.202 218 T CB -0.130 68.789 68.868 0.084 0.000 0.905 218 T HN 0.330 nan 8.240 nan 0.000 0.413 219 G N 0.927 109.738 108.800 0.018 0.000 2.188 219 G HA2 0.061 4.031 3.960 0.016 0.000 0.112 219 G HA3 0.061 4.031 3.960 0.016 0.000 0.112 219 G C -0.175 174.725 174.900 -0.000 0.000 1.048 219 G CA -0.507 44.599 45.100 0.010 0.000 0.720 219 G HN 0.713 nan 8.290 nan 0.000 0.487 220 R N -0.429 120.061 120.500 -0.016 0.000 2.740 220 R HA 0.626 4.975 4.340 0.016 0.000 0.273 220 R C -0.428 175.818 176.300 -0.091 0.000 0.998 220 R CA -0.697 55.370 56.100 -0.055 0.000 0.900 220 R CB 1.333 31.589 30.300 -0.073 0.000 1.223 220 R HN 0.130 nan 8.270 nan 0.000 0.466 221 T N 2.619 117.070 114.554 -0.170 0.000 2.851 221 T HA 0.050 4.410 4.350 0.016 0.000 0.298 221 T C 1.158 175.662 174.700 -0.326 0.000 0.977 221 T CA -0.305 61.625 62.100 -0.284 0.000 1.126 221 T CB 0.863 69.369 68.868 -0.604 0.000 0.916 221 T HN 0.346 nan 8.240 nan 0.000 0.529 222 L N 2.737 123.740 121.223 -0.367 0.000 2.027 222 L HA 0.160 4.509 4.340 0.016 0.000 0.206 222 L C 0.318 176.898 176.870 -0.483 0.000 1.074 222 L CA 1.846 56.371 54.840 -0.526 0.000 0.745 222 L CB -0.184 41.386 42.059 -0.815 0.000 0.898 222 L HN 0.599 nan 8.230 nan 0.000 0.433 223 F N 0.940 120.708 119.950 -0.304 0.000 2.449 223 F HA 0.412 4.948 4.527 0.015 0.000 0.329 223 F C -2.098 173.312 175.800 -0.651 0.000 1.245 223 F CA -3.253 54.558 58.000 -0.315 0.000 1.193 223 F CB -0.208 38.719 39.000 -0.122 0.000 1.425 223 F HN 0.053 nan 8.300 nan 0.000 0.544 224 P HA 0.181 nan 4.420 nan 0.000 0.225 224 P C 0.588 177.690 177.300 -0.330 0.000 1.813 224 P CA 0.191 62.604 63.100 -1.145 0.000 1.013 224 P CB 0.470 31.604 31.700 -0.943 0.000 1.961 225 G N 0.976 109.733 108.800 -0.071 0.000 2.432 225 G HA2 0.288 4.257 3.960 0.016 0.000 0.257 225 G HA3 0.288 4.257 3.960 0.016 0.000 0.257 225 G C 1.080 176.145 174.900 0.276 0.000 1.238 225 G CA -0.245 44.929 45.100 0.124 0.000 0.838 225 G HN 0.280 nan 8.290 nan 0.000 0.547 226 T N -1.284 113.374 114.554 0.173 0.000 3.014 226 T HA 0.084 4.444 4.350 0.016 0.000 0.263 226 T C 0.552 175.330 174.700 0.130 0.000 1.078 226 T CA 1.072 63.268 62.100 0.160 0.000 1.135 226 T CB -0.114 68.818 68.868 0.107 0.000 0.895 226 T HN 0.690 nan 8.240 nan 0.000 0.480 227 D N -0.771 119.697 120.400 0.115 0.000 2.626 227 D HA 0.170 4.819 4.640 0.016 0.000 0.278 227 D C -0.116 176.255 176.300 0.118 0.000 1.211 227 D CA -0.704 53.363 54.000 0.112 0.000 0.903 227 D CB 0.815 41.660 40.800 0.074 0.000 1.408 227 D HN -0.085 nan 8.370 nan 0.000 0.454 228 H N -0.452 118.613 119.070 -0.010 0.000 2.489 228 H HA 0.002 4.567 4.556 0.015 0.000 0.295 228 H C 1.627 176.911 175.328 -0.072 0.000 1.082 228 H CA 1.285 57.310 56.048 -0.039 0.000 1.295 228 H CB 0.205 29.927 29.762 -0.067 0.000 1.380 228 H HN 0.299 nan 8.280 nan 0.000 0.548 229 I N -0.344 120.238 120.570 0.019 0.000 2.296 229 I HA -0.159 4.020 4.170 0.016 0.000 0.242 229 I C 2.175 178.330 176.117 0.064 0.000 1.087 229 I CA 1.057 62.343 61.300 -0.023 0.000 1.393 229 I CB -0.891 37.088 38.000 -0.036 0.000 1.093 229 I HN 0.260 nan 8.210 nan 0.000 0.421 230 D N 0.879 121.309 120.400 0.051 0.000 2.092 230 D HA -0.283 4.367 4.640 0.016 0.000 0.193 230 D C 2.124 178.431 176.300 0.011 0.000 0.994 230 D CA 1.688 55.714 54.000 0.043 0.000 0.828 230 D CB 0.016 40.845 40.800 0.049 0.000 0.963 230 D HN 0.090 nan 8.370 nan 0.000 0.450 231 Q N -0.371 119.427 119.800 -0.003 0.000 2.062 231 Q HA -0.163 4.186 4.340 0.016 0.000 0.209 231 Q C 2.234 178.155 176.000 -0.132 0.000 0.996 231 Q CA 1.496 57.267 55.803 -0.054 0.000 0.859 231 Q CB -0.693 27.999 28.738 -0.077 0.000 0.920 231 Q HN 0.404 nan 8.270 nan 0.000 0.415 232 L N 0.235 121.403 121.223 -0.092 0.000 2.056 232 L HA -0.148 4.202 4.340 0.016 0.000 0.207 232 L C 2.344 179.173 176.870 -0.068 0.000 1.078 232 L CA 1.780 56.574 54.840 -0.077 0.000 0.749 232 L CB -0.480 41.618 42.059 0.065 0.000 0.901 232 L HN 0.198 nan 8.230 nan 0.000 0.433 233 K N -0.390 120.007 120.400 -0.005 0.000 2.113 233 K HA -0.212 4.117 4.320 0.016 0.000 0.208 233 K C 2.030 178.589 176.600 -0.069 0.000 1.047 233 K CA 1.535 57.808 56.287 -0.024 0.000 0.928 233 K CB -0.143 32.367 32.500 0.016 0.000 0.716 233 K HN 0.280 nan 8.250 nan 0.000 0.446 234 L N 0.487 121.650 121.223 -0.101 0.000 2.005 234 L HA -0.170 4.179 4.340 0.016 0.000 0.207 234 L C 2.413 179.141 176.870 -0.237 0.000 1.072 234 L CA 1.069 55.844 54.840 -0.108 0.000 0.744 234 L CB -0.430 41.593 42.059 -0.059 0.000 0.895 234 L HN 0.148 nan 8.230 nan 0.000 0.433 235 I N -0.047 120.200 120.570 -0.538 0.000 2.118 235 I HA -0.348 3.831 4.170 0.016 0.000 0.241 235 I C 2.459 178.475 176.117 -0.168 0.000 1.070 235 I CA 1.628 62.542 61.300 -0.643 0.000 1.327 235 I CB -0.382 37.294 38.000 -0.541 0.000 1.034 235 I HN 0.194 nan 8.210 nan 0.000 0.405 236 L N -0.062 121.090 121.223 -0.119 0.000 2.083 236 L HA -0.197 4.153 4.340 0.016 0.000 0.209 236 L C 2.686 179.534 176.870 -0.036 0.000 1.083 236 L CA 1.156 55.965 54.840 -0.052 0.000 0.752 236 L CB -0.582 41.438 42.059 -0.066 0.000 0.899 236 L HN 0.192 nan 8.230 nan 0.000 0.433 237 R N -0.037 120.434 120.500 -0.049 0.000 2.200 237 R HA -0.177 4.173 4.340 0.016 0.000 0.234 237 R C 2.034 178.313 176.300 -0.035 0.000 1.127 237 R CA 1.236 57.313 56.100 -0.038 0.000 0.989 237 R CB 0.066 30.343 30.300 -0.038 0.000 0.869 237 R HN 0.289 nan 8.270 nan 0.000 0.459 238 L N -1.078 120.140 121.223 -0.010 0.000 2.453 238 L HA 0.036 4.386 4.340 0.016 0.000 0.190 238 L C 1.978 178.846 176.870 -0.004 0.000 1.093 238 L CA 0.412 55.224 54.840 -0.048 0.000 0.834 238 L CB 0.066 42.127 42.059 0.003 0.000 1.090 238 L HN 0.010 nan 8.230 nan 0.000 0.489 239 V N -0.844 119.142 119.914 0.120 0.000 2.594 239 V HA 0.255 4.384 4.120 0.016 0.000 0.253 239 V C 1.120 177.295 176.094 0.135 0.000 1.069 239 V CA 0.628 63.054 62.300 0.209 0.000 1.082 239 V CB -2.057 29.939 31.823 0.289 0.000 0.680 239 V HN 0.720 nan 8.190 nan 0.000 0.469 240 G N -1.684 107.156 108.800 0.067 0.000 2.675 240 G HA2 0.344 4.314 3.960 0.016 0.000 0.686 240 G HA3 0.344 4.314 3.960 0.016 0.000 0.686 240 G C -0.247 174.666 174.900 0.022 0.000 1.215 240 G CA -0.184 44.938 45.100 0.038 0.000 0.777 240 G HN 1.466 nan 8.290 nan 0.000 0.638 241 T N 2.168 116.721 114.554 -0.003 0.000 2.940 241 T HA 0.619 4.978 4.350 0.016 0.000 0.309 241 T C -1.079 173.620 174.700 -0.002 0.000 1.056 241 T CA 0.097 62.185 62.100 -0.019 0.000 1.137 241 T CB -0.211 68.632 68.868 -0.041 0.000 0.976 241 T HN 0.632 nan 8.240 nan 0.000 0.547 242 P HA 0.291 nan 4.420 nan 0.000 0.266 242 P C 0.717 178.021 177.300 0.006 0.000 1.193 242 P CA -0.269 62.835 63.100 0.007 0.000 0.770 242 P CB 0.273 31.972 31.700 -0.003 0.000 0.836 243 G N 1.173 109.982 108.800 0.016 0.000 2.594 243 G HA2 0.269 4.239 3.960 0.016 0.000 0.243 243 G HA3 0.269 4.239 3.960 0.016 0.000 0.243 243 G C 1.144 176.048 174.900 0.007 0.000 1.229 243 G CA 0.038 45.146 45.100 0.014 0.000 0.843 243 G HN 0.536 nan 8.290 nan 0.000 0.578 244 A N 0.192 123.015 122.820 0.005 0.000 2.125 244 A HA -0.031 4.298 4.320 0.016 0.000 0.219 244 A C 1.972 179.559 177.584 0.005 0.000 1.156 244 A CA 1.896 53.935 52.037 0.003 0.000 0.671 244 A CB -0.274 18.727 19.000 0.002 0.000 0.794 244 A HN 0.808 nan 8.150 nan 0.000 0.459 245 E N -0.622 119.583 120.200 0.008 0.000 2.033 245 E HA -0.136 4.223 4.350 0.016 0.000 0.189 245 E C 1.874 178.480 176.600 0.010 0.000 0.979 245 E CA 1.058 57.464 56.400 0.010 0.000 0.802 245 E CB -0.186 29.522 29.700 0.013 0.000 0.763 245 E HN 0.419 nan 8.360 nan 0.000 0.449 246 L N 1.122 122.352 121.223 0.012 0.000 2.083 246 L HA -0.107 4.242 4.340 0.016 0.000 0.209 246 L C 2.098 178.972 176.870 0.006 0.000 1.083 246 L CA 1.387 56.234 54.840 0.012 0.000 0.752 246 L CB -0.377 41.693 42.059 0.018 0.000 0.899 246 L HN 0.234 nan 8.230 nan 0.000 0.433 247 L N -0.929 120.296 121.223 0.003 0.000 2.141 247 L HA -0.206 4.143 4.340 0.016 0.000 0.209 247 L C 2.507 179.378 176.870 0.001 0.000 1.094 247 L CA 1.219 56.059 54.840 -0.001 0.000 0.763 247 L CB -0.356 41.701 42.059 -0.005 0.000 0.908 247 L HN 0.247 nan 8.230 nan 0.000 0.437 248 K N -0.382 120.019 120.400 0.003 0.000 2.155 248 K HA -0.127 4.203 4.320 0.016 0.000 0.203 248 K C 2.089 178.691 176.600 0.004 0.000 1.052 248 K CA 0.879 57.168 56.287 0.003 0.000 0.948 248 K CB 0.102 32.604 32.500 0.004 0.000 0.728 248 K HN 0.236 nan 8.250 nan 0.000 0.448 249 K N 0.601 121.004 120.400 0.005 0.000 2.025 249 K HA -0.044 4.285 4.320 0.016 0.000 0.207 249 K C 0.754 177.356 176.600 0.003 0.000 1.049 249 K CA 0.466 56.756 56.287 0.005 0.000 0.933 249 K CB -0.085 32.419 32.500 0.007 0.000 0.714 249 K HN 0.020 nan 8.250 nan 0.000 0.438 250 I N 2.355 122.926 120.570 0.002 0.000 3.075 250 I HA -0.183 3.996 4.170 0.016 0.000 0.320 250 I C 1.770 177.888 176.117 0.002 0.000 1.211 250 I CA 0.848 62.148 61.300 0.000 0.000 1.463 250 I CB 0.370 38.371 38.000 0.001 0.000 1.308 250 I HN 0.269 nan 8.210 nan 0.000 0.553 251 S N 3.241 118.941 115.700 0.000 0.000 2.470 251 S HA 0.006 4.486 4.470 0.016 0.000 0.222 251 S C 0.928 175.529 174.600 0.002 0.000 1.024 251 S CA 0.090 58.291 58.200 0.000 0.000 0.931 251 S CB 0.179 63.378 63.200 -0.002 0.000 0.791 251 S HN 0.661 nan 8.310 nan 0.000 0.513 252 S N 1.105 116.808 115.700 0.005 0.000 2.480 252 S HA 0.295 4.774 4.470 0.016 0.000 0.286 252 S C 0.827 175.435 174.600 0.014 0.000 1.180 252 S CA -0.655 57.550 58.200 0.008 0.000 1.075 252 S CB 1.189 64.393 63.200 0.008 0.000 0.996 252 S HN 0.455 nan 8.310 nan 0.000 0.487 253 E N 3.407 123.614 120.200 0.012 0.000 2.047 253 E HA -0.132 4.228 4.350 0.016 0.000 0.191 253 E C 1.836 178.452 176.600 0.026 0.000 0.987 253 E CA 1.743 58.152 56.400 0.015 0.000 0.799 253 E CB -0.320 29.386 29.700 0.010 0.000 0.752 253 E HN 0.814 nan 8.360 nan 0.000 0.449 254 S N 0.575 116.290 115.700 0.025 0.000 2.382 254 S HA -0.059 4.420 4.470 0.016 0.000 0.228 254 S C 2.228 176.870 174.600 0.070 0.000 1.027 254 S CA 1.137 59.358 58.200 0.036 0.000 0.991 254 S CB -0.292 62.915 63.200 0.012 0.000 0.823 254 S HN 0.367 nan 8.310 nan 0.000 0.469 255 A N 2.229 125.086 122.820 0.061 0.000 1.873 255 A HA 0.055 4.384 4.320 0.016 0.000 0.215 255 A C 2.411 180.059 177.584 0.108 0.000 1.186 255 A CA 1.200 53.295 52.037 0.097 0.000 0.616 255 A CB -0.645 18.386 19.000 0.053 0.000 0.823 255 A HN 0.510 nan 8.150 nan 0.000 0.442 256 R N -0.395 120.138 120.500 0.055 0.000 2.080 256 R HA -0.136 4.214 4.340 0.016 0.000 0.236 256 R C 1.703 178.021 176.300 0.029 0.000 1.137 256 R CA 1.679 57.797 56.100 0.030 0.000 0.943 256 R CB -0.366 29.943 30.300 0.016 0.000 0.846 256 R HN 0.501 nan 8.270 nan 0.000 0.431 257 N N -0.277 118.450 118.700 0.045 0.000 2.443 257 N HA -0.186 4.563 4.740 0.016 0.000 0.184 257 N C 1.178 176.734 175.510 0.077 0.000 1.037 257 N CA 0.884 53.961 53.050 0.045 0.000 0.896 257 N CB -0.184 38.328 38.487 0.042 0.000 0.959 257 N HN 0.349 nan 8.380 nan 0.000 0.442 258 Y N 0.274 120.567 120.300 -0.012 0.000 2.397 258 Y HA 0.245 4.805 4.550 0.016 0.000 0.292 258 Y C 1.832 177.722 175.900 -0.016 0.000 1.115 258 Y CA 0.479 58.571 58.100 -0.012 0.000 1.208 258 Y CB -0.124 38.329 38.460 -0.011 0.000 1.046 258 Y HN -0.082 nan 8.280 nan 0.000 0.552 259 I N 0.621 121.077 120.570 -0.190 0.000 2.252 259 I HA -0.293 3.886 4.170 0.016 0.000 0.245 259 I C 2.862 178.860 176.117 -0.198 0.000 1.102 259 I CA 1.651 62.803 61.300 -0.248 0.000 1.385 259 I CB -0.875 37.060 38.000 -0.109 0.000 1.064 259 I HN 0.417 nan 8.210 nan 0.000 0.414 260 Q N 0.585 120.317 119.800 -0.114 0.000 2.030 260 Q HA -0.271 4.078 4.340 0.016 0.000 0.204 260 Q C 2.381 178.323 176.000 -0.097 0.000 0.986 260 Q CA 2.394 58.149 55.803 -0.081 0.000 0.843 260 Q CB -1.629 27.084 28.738 -0.041 0.000 0.904 260 Q HN 0.698 nan 8.270 nan 0.000 0.420 261 S N -0.418 115.221 115.700 -0.102 0.000 2.441 261 S HA -0.006 4.473 4.470 0.016 0.000 0.242 261 S C 0.871 175.396 174.600 -0.125 0.000 1.018 261 S CA 0.880 59.029 58.200 -0.085 0.000 0.988 261 S CB -0.555 62.623 63.200 -0.036 0.000 0.778 261 S HN 0.544 nan 8.310 nan 0.000 0.498 262 L N 2.297 123.395 121.223 -0.208 0.000 2.343 262 L HA 0.373 4.722 4.340 0.016 0.000 0.275 262 L C 0.607 177.400 176.870 -0.127 0.000 1.056 262 L CA -0.881 53.840 54.840 -0.198 0.000 0.804 262 L CB 1.316 43.182 42.059 -0.322 0.000 1.203 262 L HN 0.107 nan 8.230 nan 0.000 0.440 263 T N -0.115 114.384 114.554 -0.092 0.000 2.788 263 T HA -0.031 4.328 4.350 0.016 0.000 0.333 263 T C 0.031 174.692 174.700 -0.064 0.000 1.090 263 T CA -0.485 61.577 62.100 -0.064 0.000 1.094 263 T CB 0.311 69.150 68.868 -0.050 0.000 0.999 263 T HN 0.416 nan 8.240 nan 0.000 0.549 264 Q N 1.529 121.301 119.800 -0.047 0.000 2.389 264 Q HA 0.253 4.602 4.340 0.016 0.000 0.244 264 Q C -0.521 175.459 176.000 -0.032 0.000 1.056 264 Q CA -0.115 55.665 55.803 -0.039 0.000 0.908 264 Q CB 0.193 28.913 28.738 -0.029 0.000 1.273 264 Q HN 0.460 nan 8.270 nan 0.000 0.471 265 M N 5.002 124.581 119.600 -0.035 0.000 2.249 265 M HA 0.437 4.927 4.480 0.016 0.000 0.351 265 M C -2.044 174.247 176.300 -0.015 0.000 1.180 265 M CA -2.287 52.997 55.300 -0.028 0.000 1.127 265 M CB 0.407 32.987 32.600 -0.033 0.000 1.546 265 M HN 0.401 nan 8.290 nan 0.000 0.461 266 P HA 0.277 nan 4.420 nan 0.000 0.279 266 P C -0.830 176.477 177.300 0.011 0.000 1.276 266 P CA -0.675 62.426 63.100 0.003 0.000 0.801 266 P CB 0.845 32.546 31.700 0.001 0.000 1.127 267 K N 1.258 121.678 120.400 0.035 0.000 2.297 267 K HA 0.231 4.560 4.320 0.016 0.000 0.286 267 K C -0.014 176.610 176.600 0.040 0.000 1.053 267 K CA -0.197 56.127 56.287 0.062 0.000 0.940 267 K CB 0.032 32.600 32.500 0.114 0.000 1.019 267 K HN 0.447 nan 8.250 nan 0.000 0.475 268 M N 3.545 123.134 119.600 -0.018 0.000 2.219 268 M HA -0.000 4.489 4.480 0.016 0.000 0.353 268 M C 0.471 176.751 176.300 -0.032 0.000 1.304 268 M CA -0.149 55.105 55.300 -0.078 0.000 1.115 268 M CB 0.366 32.854 32.600 -0.186 0.000 1.664 268 M HN 0.500 nan 8.290 nan 0.000 0.459 269 N N 2.653 121.363 118.700 0.016 0.000 2.416 269 N HA 0.009 4.759 4.740 0.016 0.000 0.271 269 N C 0.170 175.745 175.510 0.108 0.000 1.245 269 N CA 0.299 53.413 53.050 0.108 0.000 0.940 269 N CB 0.233 38.761 38.487 0.068 0.000 1.175 269 N HN 0.437 nan 8.380 nan 0.000 0.483 270 F N 2.215 122.194 119.950 0.048 0.000 2.250 270 F HA -0.152 4.384 4.527 0.015 0.000 0.301 270 F C 2.249 178.128 175.800 0.133 0.000 1.077 270 F CA 1.115 59.188 58.000 0.122 0.000 1.348 270 F CB -0.515 38.611 39.000 0.211 0.000 1.040 270 F HN 0.640 nan 8.300 nan 0.000 0.509 271 A N 0.360 123.330 122.820 0.250 0.000 1.933 271 A HA -0.211 4.118 4.320 0.016 0.000 0.218 271 A C 1.975 179.608 177.584 0.083 0.000 1.175 271 A CA 2.039 54.166 52.037 0.150 0.000 0.628 271 A CB -0.657 18.403 19.000 0.100 0.000 0.814 271 A HN 0.363 nan 8.150 nan 0.000 0.444 272 N N -0.528 118.191 118.700 0.032 0.000 2.416 272 N HA 0.012 4.762 4.740 0.016 0.000 0.177 272 N C 1.347 176.791 175.510 -0.110 0.000 1.036 272 N CA 1.114 54.146 53.050 -0.030 0.000 0.901 272 N CB -0.117 38.349 38.487 -0.035 0.000 0.976 272 N HN 0.285 nan 8.380 nan 0.000 0.444 273 V N -0.320 119.475 119.914 -0.198 0.000 2.500 273 V HA 0.062 4.192 4.120 0.016 0.000 0.243 273 V C 0.115 175.877 176.094 -0.552 0.000 1.039 273 V CA 0.910 62.927 62.300 -0.471 0.000 1.053 273 V CB -0.284 31.098 31.823 -0.736 0.000 0.695 273 V HN 0.066 nan 8.190 nan 0.000 0.463 274 F N 0.947 120.882 119.950 -0.025 0.000 2.461 274 F HA 0.437 4.972 4.527 0.014 0.000 0.321 274 F C 0.317 176.113 175.800 -0.007 0.000 1.203 274 F CA -0.864 57.126 58.000 -0.017 0.000 1.238 274 F CB -0.217 38.781 39.000 -0.003 0.000 1.528 274 F HN -0.089 nan 8.300 nan 0.000 0.554 275 I N 2.503 123.120 120.570 0.079 0.000 2.948 275 I HA 0.004 4.184 4.170 0.016 0.000 0.284 275 I C 1.358 177.513 176.117 0.064 0.000 1.181 275 I CA 0.791 62.121 61.300 0.050 0.000 1.372 275 I CB -0.860 37.144 38.000 0.006 0.000 1.443 275 I HN 0.822 nan 8.210 nan 0.000 0.554 276 G N 4.710 113.549 108.800 0.064 0.000 2.195 276 G HA2 -0.140 3.829 3.960 0.016 0.000 0.224 276 G HA3 -0.140 3.829 3.960 0.016 0.000 0.224 276 G C 0.520 175.457 174.900 0.063 0.000 0.990 276 G CA -0.009 45.125 45.100 0.056 0.000 0.639 276 G HN 0.942 nan 8.290 nan 0.000 0.514 277 A N 0.150 123.016 122.820 0.076 0.000 2.406 277 A HA 0.545 4.874 4.320 0.016 0.000 0.243 277 A C 0.793 178.404 177.584 0.045 0.000 1.082 277 A CA 0.445 52.516 52.037 0.057 0.000 0.786 277 A CB 0.180 19.198 19.000 0.029 0.000 1.029 277 A HN 0.875 nan 8.150 nan 0.000 0.495 278 N N 2.122 120.858 118.700 0.060 0.000 2.374 278 N HA -0.015 4.735 4.740 0.016 0.000 0.269 278 N C -1.291 174.232 175.510 0.022 0.000 1.310 278 N CA -1.278 51.820 53.050 0.080 0.000 0.877 278 N CB 0.645 39.259 38.487 0.211 0.000 1.096 278 N HN 0.300 nan 8.380 nan 0.000 0.484 279 P HA -0.220 nan 4.420 nan 0.000 0.219 279 P C 1.416 178.698 177.300 -0.029 0.000 1.151 279 P CA 1.366 64.468 63.100 0.002 0.000 0.850 279 P CB 0.267 31.974 31.700 0.012 0.000 0.784 280 L N -1.487 119.733 121.223 -0.005 0.000 2.291 280 L HA -0.036 4.314 4.340 0.016 0.000 0.214 280 L C 2.726 179.440 176.870 -0.260 0.000 1.120 280 L CA 1.040 55.883 54.840 0.007 0.000 0.799 280 L CB -0.876 41.264 42.059 0.135 0.000 0.925 280 L HN -0.052 nan 8.230 nan 0.000 0.446 281 A N -0.303 122.202 122.820 -0.525 0.000 1.872 281 A HA -0.105 4.224 4.320 0.016 0.000 0.214 281 A C 2.336 179.584 177.584 -0.559 0.000 1.187 281 A CA 1.338 52.793 52.037 -0.970 0.000 0.614 281 A CB -0.698 17.881 19.000 -0.701 0.000 0.826 281 A HN 0.124 nan 8.150 nan 0.000 0.442 282 V N 0.642 120.370 119.914 -0.309 0.000 2.343 282 V HA -0.255 3.875 4.120 0.016 0.000 0.247 282 V C 2.347 178.296 176.094 -0.242 0.000 1.051 282 V CA 2.567 64.755 62.300 -0.187 0.000 1.036 282 V CB -0.716 31.116 31.823 0.016 0.000 0.654 282 V HN 0.744 nan 8.190 nan 0.000 0.451 283 D N -0.335 119.952 120.400 -0.189 0.000 2.097 283 D HA -0.198 4.451 4.640 0.016 0.000 0.195 283 D C 1.994 178.154 176.300 -0.233 0.000 0.989 283 D CA 1.403 55.313 54.000 -0.149 0.000 0.827 283 D CB -0.160 40.637 40.800 -0.004 0.000 0.966 283 D HN 0.274 nan 8.370 nan 0.000 0.456 284 L N 0.236 121.246 121.223 -0.355 0.000 2.012 284 L HA -0.110 4.239 4.340 0.016 0.000 0.210 284 L C 2.121 178.726 176.870 -0.441 0.000 1.073 284 L CA 1.605 56.095 54.840 -0.583 0.000 0.748 284 L CB -0.542 41.040 42.059 -0.795 0.000 0.891 284 L HN 0.201 nan 8.230 nan 0.000 0.431 285 L N -0.818 120.140 121.223 -0.442 0.000 2.275 285 L HA -0.141 4.209 4.340 0.016 0.000 0.215 285 L C 2.532 179.110 176.870 -0.485 0.000 1.119 285 L CA 0.737 55.340 54.840 -0.396 0.000 0.790 285 L CB -0.684 41.147 42.059 -0.380 0.000 0.919 285 L HN 0.348 nan 8.230 nan 0.000 0.443 286 E N 0.627 120.436 120.200 -0.650 0.000 2.106 286 E HA -0.186 4.173 4.350 0.016 0.000 0.192 286 E C 1.984 178.383 176.600 -0.334 0.000 0.984 286 E CA 1.106 57.053 56.400 -0.755 0.000 0.806 286 E CB 0.103 29.447 29.700 -0.594 0.000 0.750 286 E HN 0.417 nan 8.360 nan 0.000 0.458 287 K N -0.323 119.933 120.400 -0.240 0.000 2.418 287 K HA 0.114 4.444 4.320 0.016 0.000 0.195 287 K C 1.918 178.463 176.600 -0.091 0.000 1.035 287 K CA 0.436 56.651 56.287 -0.121 0.000 1.003 287 K CB 0.215 32.653 32.500 -0.104 0.000 0.793 287 K HN 0.062 nan 8.250 nan 0.000 0.494 288 M N -0.241 119.267 119.600 -0.153 0.000 2.534 288 M HA 0.099 4.589 4.480 0.016 0.000 0.263 288 M C 0.074 176.288 176.300 -0.144 0.000 1.152 288 M CA 0.681 55.906 55.300 -0.126 0.000 1.145 288 M CB 0.458 32.949 32.600 -0.182 0.000 1.333 288 M HN -0.040 nan 8.290 nan 0.000 0.477 289 L N 2.205 123.343 121.223 -0.142 0.000 2.589 289 L HA 0.336 4.685 4.340 0.016 0.000 0.244 289 L C -0.940 176.093 176.870 0.271 0.000 1.159 289 L CA -0.680 54.097 54.840 -0.105 0.000 1.074 289 L CB -0.053 41.979 42.059 -0.046 0.000 1.391 289 L HN -0.107 nan 8.230 nan 0.000 0.423 290 V N -0.460 119.689 119.914 0.391 0.000 2.577 290 V HA 0.321 4.451 4.120 0.016 0.000 0.303 290 V C 0.908 177.218 176.094 0.359 0.000 1.042 290 V CA -0.717 61.774 62.300 0.318 0.000 0.872 290 V CB 1.904 33.825 31.823 0.164 0.000 0.998 290 V HN 0.429 nan 8.190 nan 0.000 0.423 291 L N 0.699 122.066 121.223 0.240 0.000 2.217 291 L HA 0.079 4.429 4.340 0.016 0.000 0.211 291 L C 1.316 178.225 176.870 0.065 0.000 1.107 291 L CA 0.926 55.823 54.840 0.095 0.000 0.783 291 L CB -0.034 42.047 42.059 0.038 0.000 0.919 291 L HN 0.774 nan 8.230 nan 0.000 0.442 292 D N 0.839 121.290 120.400 0.085 0.000 2.346 292 D HA -0.029 4.621 4.640 0.016 0.000 0.267 292 D C 1.126 177.469 176.300 0.071 0.000 1.320 292 D CA 0.153 54.190 54.000 0.061 0.000 0.951 292 D CB 1.056 41.890 40.800 0.058 0.000 1.079 292 D HN 0.173 nan 8.370 nan 0.000 0.509 293 S N 2.499 118.230 115.700 0.050 0.000 2.515 293 S HA -0.105 4.374 4.470 0.016 0.000 0.231 293 S C 0.884 175.512 174.600 0.048 0.000 0.987 293 S CA 0.289 58.521 58.200 0.054 0.000 0.936 293 S CB 0.314 63.530 63.200 0.027 0.000 0.766 293 S HN 0.456 nan 8.310 nan 0.000 0.528 294 D N 1.630 122.054 120.400 0.040 0.000 2.327 294 D HA 0.117 4.766 4.640 0.016 0.000 0.205 294 D C 1.340 177.663 176.300 0.039 0.000 0.989 294 D CA 0.617 54.636 54.000 0.033 0.000 0.873 294 D CB -0.018 40.797 40.800 0.024 0.000 0.955 294 D HN 0.442 nan 8.370 nan 0.000 0.515 295 K N 0.005 120.434 120.400 0.048 0.000 2.355 295 K HA 0.156 4.486 4.320 0.016 0.000 0.198 295 K C 0.878 177.512 176.600 0.058 0.000 1.039 295 K CA -0.346 55.970 56.287 0.048 0.000 1.075 295 K CB 1.232 33.759 32.500 0.045 0.000 0.870 295 K HN -0.122 nan 8.250 nan 0.000 0.540 296 R N 1.694 122.239 120.500 0.075 0.000 2.643 296 R HA 0.124 4.473 4.340 0.016 0.000 0.270 296 R C -0.099 176.245 176.300 0.072 0.000 1.061 296 R CA -0.098 56.056 56.100 0.090 0.000 1.107 296 R CB 0.366 30.748 30.300 0.136 0.000 0.999 296 R HN 0.078 nan 8.270 nan 0.000 0.460 297 I N 3.058 123.662 120.570 0.057 0.000 2.752 297 I HA -0.099 4.081 4.170 0.016 0.000 0.289 297 I C 0.758 176.915 176.117 0.066 0.000 1.197 297 I CA 0.663 61.992 61.300 0.048 0.000 1.432 297 I CB 0.787 38.797 38.000 0.017 0.000 1.359 297 I HN 0.739 nan 8.210 nan 0.000 0.571 298 T N 3.817 118.412 114.554 0.068 0.000 2.788 298 T HA 0.456 4.815 4.350 0.016 0.000 0.280 298 T C 1.122 175.864 174.700 0.070 0.000 0.984 298 T CA -0.150 62.002 62.100 0.087 0.000 0.972 298 T CB 1.542 70.460 68.868 0.082 0.000 1.039 298 T HN 0.694 nan 8.240 nan 0.000 0.530 299 A N 1.017 123.883 122.820 0.077 0.000 1.877 299 A HA 0.208 4.537 4.320 0.016 0.000 0.216 299 A C 2.699 180.270 177.584 -0.023 0.000 1.186 299 A CA 1.904 53.931 52.037 -0.016 0.000 0.620 299 A CB -1.632 17.302 19.000 -0.110 0.000 0.822 299 A HN 1.288 nan 8.150 nan 0.000 0.443 300 A N -0.945 121.882 122.820 0.012 0.000 1.908 300 A HA -0.243 4.086 4.320 0.016 0.000 0.218 300 A C 2.150 179.750 177.584 0.027 0.000 1.181 300 A CA 1.879 53.928 52.037 0.019 0.000 0.627 300 A CB -0.630 18.397 19.000 0.044 0.000 0.818 300 A HN 0.647 nan 8.150 nan 0.000 0.445 301 Q N -0.855 118.973 119.800 0.046 0.000 2.030 301 Q HA -0.130 4.220 4.340 0.016 0.000 0.204 301 Q C 2.404 178.456 176.000 0.086 0.000 0.986 301 Q CA 1.653 57.494 55.803 0.062 0.000 0.843 301 Q CB -0.397 28.381 28.738 0.066 0.000 0.904 301 Q HN 0.686 nan 8.270 nan 0.000 0.420 302 A N 0.365 123.237 122.820 0.085 0.000 2.024 302 A HA -0.156 4.174 4.320 0.016 0.000 0.220 302 A C 1.945 179.676 177.584 0.244 0.000 1.164 302 A CA 1.058 53.185 52.037 0.150 0.000 0.643 302 A CB -0.565 18.491 19.000 0.093 0.000 0.806 302 A HN 0.333 nan 8.150 nan 0.000 0.451 303 L N -1.371 119.887 121.223 0.059 0.000 2.217 303 L HA -0.085 4.264 4.340 0.016 0.000 0.211 303 L C 2.762 179.525 176.870 -0.177 0.000 1.107 303 L CA 0.874 55.707 54.840 -0.012 0.000 0.783 303 L CB -0.297 41.720 42.059 -0.071 0.000 0.919 303 L HN 0.419 nan 8.230 nan 0.000 0.442 304 A N -2.101 120.603 122.820 -0.193 0.000 2.218 304 A HA -0.061 4.268 4.320 0.016 0.000 0.209 304 A C 1.049 178.677 177.584 0.075 0.000 1.168 304 A CA -0.070 51.833 52.037 -0.224 0.000 0.804 304 A CB -0.551 18.416 19.000 -0.056 0.000 0.834 304 A HN 0.334 nan 8.150 nan 0.000 0.482 305 H N 0.126 119.257 119.070 0.101 0.000 2.815 305 H HA 0.282 4.848 4.556 0.016 0.000 0.350 305 H C 1.482 176.871 175.328 0.102 0.000 1.080 305 H CA 0.387 56.499 56.048 0.105 0.000 1.433 305 H CB 1.088 30.923 29.762 0.122 0.000 1.432 305 H HN 0.155 nan 8.280 nan 0.000 0.592 306 A N 5.021 127.649 122.820 -0.320 0.000 2.009 306 A HA -0.301 4.028 4.320 0.016 0.000 0.222 306 A C 1.997 179.574 177.584 -0.013 0.000 1.175 306 A CA 1.832 53.762 52.037 -0.177 0.000 0.651 306 A CB -1.112 17.720 19.000 -0.279 0.000 0.815 306 A HN 0.874 nan 8.150 nan 0.000 0.459 307 Y N -1.175 119.085 120.300 -0.067 0.000 2.497 307 Y HA -0.065 4.494 4.550 0.015 0.000 0.292 307 Y C 1.191 176.902 175.900 -0.315 0.000 1.137 307 Y CA 1.284 59.255 58.100 -0.215 0.000 1.285 307 Y CB -0.115 38.142 38.460 -0.339 0.000 0.991 307 Y HN 0.290 nan 8.280 nan 0.000 0.556 308 F N -1.417 118.646 119.950 0.189 0.000 2.731 308 F HA 0.326 4.862 4.527 0.015 0.000 0.298 308 F C 2.258 178.077 175.800 0.032 0.000 1.106 308 F CA 0.154 58.215 58.000 0.103 0.000 1.329 308 F CB -1.018 38.118 39.000 0.226 0.000 1.100 308 F HN 0.041 nan 8.300 nan 0.000 0.592 309 A N 0.388 123.302 122.820 0.157 0.000 1.957 309 A HA -0.354 3.976 4.320 0.016 0.000 0.224 309 A C 2.324 179.892 177.584 -0.027 0.000 1.287 309 A CA 2.322 54.411 52.037 0.088 0.000 0.682 309 A CB -0.779 18.235 19.000 0.023 0.000 0.833 309 A HN 0.338 nan 8.150 nan 0.000 0.482 310 Q N -2.015 117.684 119.800 -0.169 0.000 2.084 310 Q HA -0.179 4.170 4.340 0.016 0.000 0.202 310 Q C 1.942 177.683 176.000 -0.432 0.000 0.978 310 Q CA 1.928 57.513 55.803 -0.363 0.000 0.844 310 Q CB -0.373 28.015 28.738 -0.583 0.000 0.898 310 Q HN 0.900 nan 8.270 nan 0.000 0.426 311 Y N -0.865 119.321 120.300 -0.188 0.000 2.397 311 Y HA -0.005 4.555 4.550 0.017 0.000 0.292 311 Y C 1.097 176.695 175.900 -0.502 0.000 1.115 311 Y CA -0.067 57.780 58.100 -0.422 0.000 1.208 311 Y CB -0.616 37.433 38.460 -0.685 0.000 1.046 311 Y HN 0.179 nan 8.280 nan 0.000 0.552 312 H N 1.724 120.649 119.070 -0.241 0.000 3.070 312 H HA 0.079 4.644 4.556 0.016 0.000 0.313 312 H C -0.886 174.488 175.328 0.076 0.000 0.997 312 H CA 0.157 56.216 56.048 0.018 0.000 1.438 312 H CB 0.056 29.907 29.762 0.148 0.000 1.455 312 H HN 0.079 nan 8.280 nan 0.000 0.575 313 D N 6.817 127.159 120.400 -0.097 0.000 2.336 313 D HA 0.119 4.768 4.640 0.016 0.000 0.248 313 D C -2.022 174.224 176.300 -0.091 0.000 1.326 313 D CA -1.462 52.444 54.000 -0.157 0.000 0.973 313 D CB 1.805 42.620 40.800 0.025 0.000 1.255 313 D HN 0.404 nan 8.370 nan 0.000 0.558 314 P HA -0.059 nan 4.420 nan 0.000 0.222 314 P C 0.601 177.941 177.300 0.067 0.000 1.147 314 P CA 0.707 63.838 63.100 0.053 0.000 0.790 314 P CB 0.755 32.487 31.700 0.053 0.000 0.780 315 D N -0.721 119.695 120.400 0.027 0.000 2.349 315 D HA -0.024 4.625 4.640 0.016 0.000 0.215 315 D C 0.395 176.723 176.300 0.047 0.000 1.016 315 D CA 0.751 54.773 54.000 0.035 0.000 0.870 315 D CB -0.073 40.736 40.800 0.015 0.000 0.917 315 D HN 0.132 nan 8.370 nan 0.000 0.524 316 D N 0.239 120.677 120.400 0.064 0.000 2.804 316 D HA 0.089 4.738 4.640 0.016 0.000 0.308 316 D C -0.659 175.707 176.300 0.110 0.000 1.371 316 D CA -0.063 53.978 54.000 0.070 0.000 0.823 316 D CB 0.205 41.042 40.800 0.060 0.000 1.126 316 D HN -0.107 nan 8.370 nan 0.000 0.467 317 E N 1.521 121.802 120.200 0.135 0.000 3.374 317 E HA 0.215 4.575 4.350 0.016 0.000 0.223 317 E C -2.392 174.313 176.600 0.175 0.000 1.210 317 E CA -1.599 54.901 56.400 0.167 0.000 0.987 317 E CB 1.443 31.258 29.700 0.191 0.000 1.322 317 E HN 0.234 nan 8.360 nan 0.000 0.404 318 P HA 0.045 nan 4.420 nan 0.000 0.274 318 P C 0.129 177.592 177.300 0.271 0.000 1.237 318 P CA -0.348 62.885 63.100 0.223 0.000 0.793 318 P CB 1.059 32.889 31.700 0.217 0.000 0.977 319 V N -1.751 118.276 119.914 0.189 0.000 3.134 319 V HA 0.826 4.956 4.120 0.016 0.000 0.313 319 V C 0.064 176.183 176.094 0.042 0.000 1.069 319 V CA -1.116 61.240 62.300 0.093 0.000 1.048 319 V CB 0.516 32.364 31.823 0.041 0.000 1.119 319 V HN 0.727 nan 8.190 nan 0.000 0.461 320 A N 0.557 123.219 122.820 -0.263 0.000 2.312 320 A HA 0.611 4.941 4.320 0.016 0.000 0.328 320 A C -0.394 177.126 177.584 -0.107 0.000 1.158 320 A CA -0.581 51.182 52.037 -0.458 0.000 0.821 320 A CB 0.289 18.683 19.000 -1.010 0.000 1.170 320 A HN 0.929 nan 8.150 nan 0.000 0.490 321 D N 2.880 123.265 120.400 -0.025 0.000 2.412 321 D HA 0.307 4.956 4.640 0.016 0.000 0.257 321 D C -2.236 174.204 176.300 0.233 0.000 1.217 321 D CA -0.371 53.678 54.000 0.082 0.000 0.897 321 D CB 0.134 40.969 40.800 0.058 0.000 1.132 321 D HN 0.183 nan 8.370 nan 0.000 0.493 322 P HA -0.178 nan 4.420 nan 0.000 0.258 322 P C -0.816 176.591 177.300 0.179 0.000 1.136 322 P CA 0.510 63.700 63.100 0.150 0.000 0.761 322 P CB -0.126 31.623 31.700 0.082 0.000 0.724 323 Y N 3.474 123.740 120.300 -0.057 0.000 2.454 323 Y HA 0.237 4.797 4.550 0.016 0.000 0.345 323 Y C 0.198 176.017 175.900 -0.134 0.000 0.970 323 Y CA -1.039 56.865 58.100 -0.326 0.000 1.204 323 Y CB 0.285 38.523 38.460 -0.369 0.000 1.122 323 Y HN 0.237 nan 8.280 nan 0.000 0.514 324 D N 5.315 125.451 120.400 -0.441 0.000 2.344 324 D HA 0.065 4.715 4.640 0.016 0.000 0.253 324 D C -0.293 175.726 176.300 -0.468 0.000 1.255 324 D CA 0.111 53.926 54.000 -0.307 0.000 0.894 324 D CB 0.442 41.152 40.800 -0.150 0.000 1.067 324 D HN 0.734 nan 8.370 nan 0.000 0.492 325 Q N 1.577 121.171 119.800 -0.344 0.000 2.324 325 Q HA 0.186 4.535 4.340 0.016 0.000 0.373 325 Q C 0.450 176.310 176.000 -0.234 0.000 0.909 325 Q CA -0.501 55.140 55.803 -0.270 0.000 1.135 325 Q CB 0.466 29.064 28.738 -0.232 0.000 1.313 325 Q HN 0.296 nan 8.270 nan 0.000 0.417 326 S N 0.404 116.073 115.700 -0.053 0.000 2.428 326 S HA -0.179 4.300 4.470 0.016 0.000 0.230 326 S C 1.611 176.221 174.600 0.017 0.000 1.014 326 S CA 0.692 58.880 58.200 -0.020 0.000 0.957 326 S CB -0.841 62.379 63.200 0.033 0.000 0.784 326 S HN 0.672 nan 8.310 nan 0.000 0.499 327 F N 2.346 122.368 119.950 0.119 0.000 2.287 327 F HA 0.042 4.578 4.527 0.015 0.000 0.301 327 F C 1.979 177.946 175.800 0.278 0.000 1.069 327 F CA 1.080 59.234 58.000 0.257 0.000 1.372 327 F CB -0.623 38.624 39.000 0.411 0.000 1.056 327 F HN 0.045 nan 8.300 nan 0.000 0.523 328 E N 1.093 120.908 120.200 -0.641 0.000 2.106 328 E HA -0.157 4.203 4.350 0.016 0.000 0.192 328 E C 2.425 178.968 176.600 -0.096 0.000 0.984 328 E CA 1.488 57.606 56.400 -0.470 0.000 0.806 328 E CB -0.439 28.925 29.700 -0.560 0.000 0.750 328 E HN 0.626 nan 8.360 nan 0.000 0.458 329 S N 0.407 116.077 115.700 -0.050 0.000 2.561 329 S HA 0.012 4.492 4.470 0.016 0.000 0.225 329 S C 0.854 175.491 174.600 0.062 0.000 0.977 329 S CA -0.057 58.147 58.200 0.006 0.000 0.926 329 S CB -0.088 63.107 63.200 -0.009 0.000 0.769 329 S HN 0.050 nan 8.310 nan 0.000 0.533 330 R N 1.528 122.110 120.500 0.137 0.000 2.312 330 R HA 0.471 4.820 4.340 0.016 0.000 0.311 330 R C -1.314 175.139 176.300 0.256 0.000 1.004 330 R CA -0.433 55.756 56.100 0.149 0.000 0.902 330 R CB 0.639 31.024 30.300 0.142 0.000 1.073 330 R HN 0.205 nan 8.270 nan 0.000 0.457 331 D N 4.831 125.307 120.400 0.126 0.000 2.434 331 D HA 0.200 4.849 4.640 0.016 0.000 0.275 331 D C 0.258 176.548 176.300 -0.016 0.000 1.172 331 D CA -0.162 53.937 54.000 0.164 0.000 0.916 331 D CB 1.006 41.884 40.800 0.129 0.000 1.041 331 D HN 0.293 nan 8.370 nan 0.000 0.501 332 L N -0.030 121.040 121.223 -0.254 0.000 2.642 332 L HA 0.472 4.821 4.340 0.016 0.000 0.229 332 L C 0.467 177.143 176.870 -0.322 0.000 1.179 332 L CA -0.904 53.635 54.840 -0.503 0.000 0.834 332 L CB 0.240 41.648 42.059 -1.086 0.000 1.515 332 L HN -0.030 nan 8.230 nan 0.000 0.512 333 L N -0.361 120.682 121.223 -0.300 0.000 2.387 333 L HA 0.303 4.653 4.340 0.016 0.000 0.266 333 L C 1.147 177.975 176.870 -0.071 0.000 1.059 333 L CA -0.057 54.711 54.840 -0.119 0.000 0.801 333 L CB 1.057 43.062 42.059 -0.090 0.000 1.223 333 L HN 0.438 nan 8.230 nan 0.000 0.456 334 I N 0.276 120.890 120.570 0.073 0.000 2.093 334 I HA -0.400 3.779 4.170 0.016 0.000 0.239 334 I C 1.490 177.661 176.117 0.090 0.000 1.026 334 I CA 1.914 63.314 61.300 0.168 0.000 1.295 334 I CB -0.177 37.909 38.000 0.143 0.000 1.007 334 I HN 0.809 nan 8.210 nan 0.000 0.401 335 D N 0.155 120.549 120.400 -0.010 0.000 2.182 335 D HA -0.180 4.469 4.640 0.016 0.000 0.201 335 D C 2.090 178.332 176.300 -0.096 0.000 0.986 335 D CA 1.112 55.073 54.000 -0.065 0.000 0.847 335 D CB -0.093 40.665 40.800 -0.070 0.000 0.942 335 D HN 0.417 nan 8.370 nan 0.000 0.467 336 E N -0.745 119.362 120.200 -0.156 0.000 2.072 336 E HA -0.103 4.257 4.350 0.016 0.000 0.190 336 E C 1.803 178.288 176.600 -0.193 0.000 0.982 336 E CA 0.726 56.980 56.400 -0.244 0.000 0.803 336 E CB -0.173 29.286 29.700 -0.401 0.000 0.755 336 E HN 0.484 nan 8.360 nan 0.000 0.453 337 W N 1.542 122.802 121.300 -0.067 0.000 2.354 337 W HA -0.133 4.537 4.660 0.017 0.000 0.315 337 W C 2.446 178.946 176.519 -0.031 0.000 1.206 337 W CA 0.594 57.907 57.345 -0.053 0.000 1.290 337 W CB -0.090 29.419 29.460 0.082 0.000 1.152 337 W HN -0.015 nan 8.180 nan 0.000 0.489 338 K N 0.579 121.034 120.400 0.091 0.000 2.034 338 K HA -0.309 4.021 4.320 0.016 0.000 0.214 338 K C 2.255 178.856 176.600 0.003 0.000 1.051 338 K CA 2.126 58.170 56.287 -0.404 0.000 0.931 338 K CB -0.765 31.286 32.500 -0.748 0.000 0.715 338 K HN 0.059 nan 8.250 nan 0.000 0.446 339 S N 0.573 116.270 115.700 -0.005 0.000 2.374 339 S HA -0.149 4.331 4.470 0.016 0.000 0.227 339 S C 2.072 176.730 174.600 0.096 0.000 1.037 339 S CA 1.400 59.614 58.200 0.024 0.000 1.024 339 S CB -0.240 62.932 63.200 -0.046 0.000 0.861 339 S HN 0.379 nan 8.310 nan 0.000 0.456 340 L N 0.605 121.870 121.223 0.071 0.000 2.056 340 L HA -0.071 4.279 4.340 0.016 0.000 0.207 340 L C 2.823 179.876 176.870 0.306 0.000 1.078 340 L CA 1.667 56.546 54.840 0.065 0.000 0.749 340 L CB -0.931 40.946 42.059 -0.305 0.000 0.901 340 L HN 0.327 nan 8.230 nan 0.000 0.433 341 T N -1.550 113.258 114.554 0.424 0.000 2.833 341 T HA -0.251 4.108 4.350 0.016 0.000 0.269 341 T C 1.637 176.500 174.700 0.272 0.000 1.054 341 T CA 1.344 63.757 62.100 0.521 0.000 1.135 341 T CB -0.353 68.972 68.868 0.762 0.000 0.869 341 T HN 0.305 nan 8.240 nan 0.000 0.466 342 Y N 2.275 122.534 120.300 -0.068 0.000 2.163 342 Y HA -0.137 4.422 4.550 0.015 0.000 0.288 342 Y C 2.088 177.824 175.900 -0.273 0.000 1.136 342 Y CA 1.345 59.061 58.100 -0.641 0.000 1.147 342 Y CB -0.292 37.795 38.460 -0.620 0.000 0.987 342 Y HN 0.118 nan 8.280 nan 0.000 0.509 343 D N 0.177 120.588 120.400 0.019 0.000 2.104 343 D HA -0.188 4.461 4.640 0.016 0.000 0.194 343 D C 1.907 178.192 176.300 -0.025 0.000 0.994 343 D CA 1.630 55.642 54.000 0.021 0.000 0.830 343 D CB -0.223 40.639 40.800 0.102 0.000 0.959 343 D HN 0.494 nan 8.370 nan 0.000 0.452 344 E N 0.467 120.685 120.200 0.031 0.000 2.204 344 E HA -0.065 4.295 4.350 0.016 0.000 0.194 344 E C 2.411 178.994 176.600 -0.028 0.000 0.989 344 E CA 0.164 56.579 56.400 0.025 0.000 0.824 344 E CB 0.024 29.741 29.700 0.028 0.000 0.756 344 E HN 0.179 nan 8.360 nan 0.000 0.477 345 V N 1.735 121.576 119.914 -0.122 0.000 2.515 345 V HA -0.213 3.916 4.120 0.016 0.000 0.250 345 V C 2.291 178.323 176.094 -0.102 0.000 1.058 345 V CA 0.975 63.193 62.300 -0.136 0.000 1.064 345 V CB -0.336 31.354 31.823 -0.220 0.000 0.675 345 V HN 0.185 nan 8.190 nan 0.000 0.461 346 I N 1.369 121.814 120.570 -0.208 0.000 2.110 346 I HA -0.182 3.997 4.170 0.016 0.000 0.236 346 I C 2.774 178.896 176.117 0.008 0.000 1.068 346 I CA 2.168 63.387 61.300 -0.134 0.000 1.333 346 I CB -1.751 36.134 38.000 -0.192 0.000 1.054 346 I HN 0.530 nan 8.210 nan 0.000 0.402 347 S N 0.930 116.648 115.700 0.031 0.000 2.488 347 S HA -0.217 4.262 4.470 0.016 0.000 0.246 347 S C 0.927 175.605 174.600 0.131 0.000 0.992 347 S CA 0.158 58.400 58.200 0.071 0.000 0.963 347 S CB -1.293 61.950 63.200 0.072 0.000 0.754 347 S HN 0.255 nan 8.310 nan 0.000 0.519 348 F N 3.034 122.982 119.950 -0.003 0.000 2.578 348 F HA 0.362 4.899 4.527 0.016 0.000 0.381 348 F C -0.256 175.558 175.800 0.022 0.000 1.069 348 F CA -0.833 57.176 58.000 0.016 0.000 1.231 348 F CB 0.541 39.554 39.000 0.022 0.000 1.086 348 F HN -0.082 nan 8.300 nan 0.000 0.564 349 V N 8.770 128.320 119.914 -0.608 0.000 2.326 349 V HA 0.294 4.423 4.120 0.016 0.000 0.281 349 V C -1.977 173.488 176.094 -1.049 0.000 1.015 349 V CA -1.764 60.184 62.300 -0.587 0.000 0.823 349 V CB 0.895 32.569 31.823 -0.249 0.000 1.009 349 V HN 0.645 nan 8.190 nan 0.000 0.436 350 P HA 0.205 nan 4.420 nan 0.000 0.267 350 P C -2.537 174.600 177.300 -0.273 0.000 1.200 350 P CA -0.996 61.684 63.100 -0.700 0.000 0.772 350 P CB -0.074 31.482 31.700 -0.240 0.000 0.855 351 P HA 0.235 nan 4.420 nan 0.000 0.275 351 P C -2.226 175.069 177.300 -0.009 0.000 1.227 351 P CA -1.344 61.748 63.100 -0.012 0.000 0.781 351 P CB -0.544 31.196 31.700 0.066 0.000 0.906 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 352 P CB 0.000 31.692 31.700 -0.013 0.000 0.726