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 3cm5_1_B DATA FIRST_RESID 5 DATA SEQUENCE HCPFDTLLIL DFETTSDAAN QDYPCEVIQF AIVAYDVPND KIREDISFNK DATA SEQUENCE YVKPVLNRTL TKNCVDFTGI PQRSIDTADT FDVVYEQFQQ WLITLGLEEG DATA SEQUENCE KFAFVCDSRQ DLWRIAQYQM KLSNIQMPAF FRQYINLYKI FTNEMDRMGP DATA SEQUENCE KELSATTNIG KMNEYYDLPT IGRAHDAMDD CLNIATILQR MINMGAKVTV DATA SEQUENCE NELLTCCASW RRQPLVYNKE WRSSFMDAGK IFERVLPLVV TTIRAGDFRL DATA SEQUENCE EMYGVCRYCR KGMDVCGTSH QQTPHDLYKN EEDPIHFAKI AGYY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.371 175.328 0.071 0.000 0.993 5 H CA 0.000 56.083 56.048 0.058 0.000 1.023 5 H CB 0.000 29.799 29.762 0.062 0.000 1.292 6 C N 7.274 126.711 119.300 0.229 0.000 2.555 6 C HA 0.223 4.683 4.460 -0.001 0.000 0.385 6 C C -0.609 174.453 174.990 0.120 0.000 1.296 6 C CA -1.025 58.118 59.018 0.207 0.000 1.757 6 C CB 0.048 27.944 27.740 0.260 0.000 2.445 6 C HN 0.355 nan 8.230 nan 0.000 0.571 7 P HA 0.022 nan 4.420 nan 0.000 0.237 7 P C -0.080 177.027 177.300 -0.322 0.000 1.178 7 P CA 0.748 63.740 63.100 -0.180 0.000 0.766 7 P CB -0.038 31.505 31.700 -0.262 0.000 0.876 8 F N 0.355 120.372 119.950 0.112 0.000 2.379 8 F HA 0.229 4.755 4.527 -0.001 0.000 0.332 8 F C 1.643 177.494 175.800 0.086 0.000 1.096 8 F CA -0.453 57.608 58.000 0.101 0.000 1.105 8 F CB 0.568 39.632 39.000 0.106 0.000 1.189 8 F HN -0.317 nan 8.300 nan 0.000 0.515 9 D N -0.370 120.177 120.400 0.246 0.000 2.305 9 D HA -0.008 4.631 4.640 -0.001 0.000 0.206 9 D C 0.580 176.955 176.300 0.125 0.000 0.974 9 D CA 0.982 55.062 54.000 0.134 0.000 0.871 9 D CB 0.406 41.248 40.800 0.071 0.000 0.947 9 D HN 0.436 nan 8.370 nan 0.000 0.516 10 T N -0.173 114.498 114.554 0.194 0.000 2.971 10 T HA 0.551 4.901 4.350 -0.001 0.000 0.304 10 T C -1.454 173.353 174.700 0.178 0.000 1.038 10 T CA -0.696 61.486 62.100 0.136 0.000 1.007 10 T CB 0.727 69.612 68.868 0.029 0.000 1.055 10 T HN -0.169 nan 8.240 nan 0.000 0.451 11 L N 5.102 126.442 121.223 0.195 0.000 2.313 11 L HA 0.590 4.930 4.340 -0.001 0.000 0.283 11 L C -0.532 176.421 176.870 0.139 0.000 1.013 11 L CA -0.946 53.986 54.840 0.155 0.000 0.816 11 L CB 1.697 43.882 42.059 0.210 0.000 1.236 11 L HN 0.500 nan 8.230 nan 0.000 0.419 12 L N 4.957 126.218 121.223 0.063 0.000 2.277 12 L HA 0.418 4.758 4.340 -0.001 0.000 0.284 12 L C -0.469 176.553 176.870 0.254 0.000 1.028 12 L CA -0.717 54.193 54.840 0.117 0.000 0.835 12 L CB 1.440 43.440 42.059 -0.099 0.000 1.215 12 L HN 0.450 nan 8.230 nan 0.000 0.425 13 I N 4.456 125.162 120.570 0.226 0.000 2.471 13 I HA 0.176 4.346 4.170 -0.001 0.000 0.286 13 I C -0.126 176.120 176.117 0.215 0.000 1.079 13 I CA 0.282 61.695 61.300 0.189 0.000 1.398 13 I CB 1.064 39.128 38.000 0.106 0.000 1.403 13 I HN 0.383 nan 8.210 nan 0.000 0.530 14 L N 6.815 128.130 121.223 0.154 0.000 2.385 14 L HA 0.680 5.020 4.340 -0.001 0.000 0.273 14 L C -1.328 175.402 176.870 -0.234 0.000 0.990 14 L CA -0.135 54.686 54.840 -0.031 0.000 0.821 14 L CB 1.800 43.769 42.059 -0.150 0.000 1.279 14 L HN 0.585 nan 8.230 nan 0.000 0.412 15 D N 2.786 123.016 120.400 -0.283 0.000 2.671 15 D HA 0.584 5.223 4.640 -0.001 0.000 0.232 15 D C -1.533 174.547 176.300 -0.366 0.000 1.114 15 D CA -0.091 53.734 54.000 -0.291 0.000 0.858 15 D CB 1.506 42.249 40.800 -0.096 0.000 1.544 15 D HN 0.261 nan 8.370 nan 0.000 0.471 16 F N 1.016 120.911 119.950 -0.092 0.000 2.556 16 F HA 0.533 5.060 4.527 -0.001 0.000 0.327 16 F C 0.404 176.194 175.800 -0.016 0.000 1.059 16 F CA -0.717 57.224 58.000 -0.098 0.000 0.953 16 F CB 1.714 40.587 39.000 -0.212 0.000 1.227 16 F HN 0.083 nan 8.300 nan 0.000 0.478 17 E N 0.332 120.690 120.200 0.263 0.000 2.288 17 E HA 0.495 4.844 4.350 -0.001 0.000 0.268 17 E C -0.662 176.025 176.600 0.145 0.000 0.885 17 E CA -0.516 55.999 56.400 0.191 0.000 0.767 17 E CB 2.206 32.023 29.700 0.195 0.000 1.220 17 E HN 0.652 nan 8.360 nan 0.000 0.427 18 T N -2.287 112.328 114.554 0.102 0.000 2.916 18 T HA 0.514 4.863 4.350 -0.001 0.000 0.292 18 T C 0.244 174.989 174.700 0.075 0.000 1.064 18 T CA -0.752 61.385 62.100 0.061 0.000 1.011 18 T CB 1.230 70.099 68.868 0.002 0.000 1.152 18 T HN 0.399 nan 8.240 nan 0.000 0.510 19 T N 0.255 114.872 114.554 0.105 0.000 2.906 19 T HA 0.507 4.857 4.350 -0.001 0.000 0.320 19 T C 0.328 175.057 174.700 0.048 0.000 1.088 19 T CA 0.021 62.205 62.100 0.140 0.000 1.120 19 T CB -0.075 68.960 68.868 0.277 0.000 1.000 19 T HN 1.786 nan 8.240 nan 0.000 0.550 20 S N -0.123 115.438 115.700 -0.232 0.000 2.627 20 S HA 0.480 4.950 4.470 -0.001 0.000 0.268 20 S C -2.077 172.021 174.600 -0.838 0.000 1.130 20 S CA -1.049 56.722 58.200 -0.716 0.000 0.819 20 S CB 1.732 64.695 63.200 -0.394 0.000 1.100 20 S HN 0.947 nan 8.310 nan 0.000 0.465 21 D N 0.079 119.945 120.400 -0.891 0.000 2.330 21 D HA 0.667 5.306 4.640 -0.001 0.000 0.249 21 D C 1.051 177.160 176.300 -0.319 0.000 1.306 21 D CA 0.133 53.841 54.000 -0.487 0.000 0.956 21 D CB 1.097 41.664 40.800 -0.388 0.000 1.261 21 D HN 0.835 nan 8.370 nan 0.000 0.544 22 A N 3.355 126.011 122.820 -0.274 0.000 1.935 22 A HA -0.258 4.061 4.320 -0.001 0.000 0.224 22 A C 2.086 179.581 177.584 -0.148 0.000 1.324 22 A CA 2.615 54.510 52.037 -0.237 0.000 0.686 22 A CB -0.871 17.999 19.000 -0.216 0.000 0.837 22 A HN 0.750 nan 8.150 nan 0.000 0.481 23 A N -1.588 121.164 122.820 -0.113 0.000 2.167 23 A HA 0.138 4.457 4.320 -0.001 0.000 0.214 23 A C 0.932 178.478 177.584 -0.064 0.000 1.151 23 A CA 1.035 53.027 52.037 -0.075 0.000 0.735 23 A CB -0.377 18.584 19.000 -0.064 0.000 0.802 23 A HN 0.572 nan 8.150 nan 0.000 0.467 24 N N -0.168 118.495 118.700 -0.062 0.000 2.483 24 N HA 0.248 4.987 4.740 -0.001 0.000 0.267 24 N C 0.420 175.951 175.510 0.035 0.000 0.998 24 N CA -0.416 52.619 53.050 -0.025 0.000 0.918 24 N CB 1.071 39.571 38.487 0.022 0.000 1.215 24 N HN 0.010 nan 8.380 nan 0.000 0.500 25 Q N 0.751 120.574 119.800 0.038 0.000 2.269 25 Q HA -0.015 4.325 4.340 -0.001 0.000 0.201 25 Q C -0.311 175.851 176.000 0.270 0.000 0.946 25 Q CA 0.706 56.611 55.803 0.170 0.000 0.877 25 Q CB 0.001 28.874 28.738 0.224 0.000 0.963 25 Q HN 0.649 nan 8.270 nan 0.000 0.472 26 D N 0.410 120.908 120.400 0.164 0.000 2.671 26 D HA -0.014 4.625 4.640 -0.001 0.000 0.228 26 D C -1.332 175.232 176.300 0.441 0.000 1.102 26 D CA -0.058 54.175 54.000 0.389 0.000 1.044 26 D CB -0.872 40.014 40.800 0.142 0.000 1.113 26 D HN 0.005 nan 8.370 nan 0.000 0.480 27 Y N 1.645 122.074 120.300 0.214 0.000 2.386 27 Y HA 0.370 4.920 4.550 -0.000 0.000 0.334 27 Y C -2.324 173.628 175.900 0.086 0.000 1.002 27 Y CA -2.265 55.945 58.100 0.183 0.000 1.068 27 Y CB 2.293 40.811 38.460 0.096 0.000 1.203 27 Y HN 0.067 nan 8.280 nan 0.000 0.443 28 P HA 0.145 nan 4.420 nan 0.000 0.238 28 P C -0.474 176.888 177.300 0.105 0.000 1.794 28 P CA 0.025 63.139 63.100 0.023 0.000 1.088 28 P CB -0.561 31.181 31.700 0.070 0.000 1.923 29 C N 2.714 122.085 119.300 0.119 0.000 2.419 29 C HA -0.015 4.445 4.460 -0.001 0.000 0.398 29 C C 1.130 176.198 174.990 0.130 0.000 1.498 29 C CA 0.299 59.412 59.018 0.158 0.000 1.494 29 C CB -1.366 26.366 27.740 -0.013 0.000 2.485 29 C HN 0.485 nan 8.230 nan 0.000 0.608 30 E N 1.610 121.869 120.200 0.098 0.000 2.212 30 E HA 0.398 4.748 4.350 -0.001 0.000 0.268 30 E C -0.771 175.807 176.600 -0.037 0.000 0.902 30 E CA -0.768 55.633 56.400 0.001 0.000 0.779 30 E CB 1.526 31.243 29.700 0.028 0.000 1.172 30 E HN 0.434 nan 8.360 nan 0.000 0.409 31 V N 4.062 123.879 119.914 -0.162 0.000 2.540 31 V HA -0.057 4.062 4.120 -0.001 0.000 0.297 31 V C 1.107 177.259 176.094 0.098 0.000 1.024 31 V CA 0.906 63.141 62.300 -0.108 0.000 1.105 31 V CB -0.209 31.456 31.823 -0.264 0.000 0.938 31 V HN 0.655 nan 8.190 nan 0.000 0.482 32 I N 1.389 122.051 120.570 0.153 0.000 4.323 32 I HA 0.422 4.592 4.170 -0.001 0.000 0.328 32 I C 0.634 176.949 176.117 0.330 0.000 1.310 32 I CA 0.257 61.689 61.300 0.220 0.000 1.186 32 I CB 0.426 38.528 38.000 0.170 0.000 1.130 32 I HN 0.575 nan 8.210 nan 0.000 0.411 33 Q N 1.356 121.352 119.800 0.327 0.000 2.359 33 Q HA 0.484 4.824 4.340 -0.001 0.000 0.274 33 Q C -2.116 174.139 176.000 0.425 0.000 1.074 33 Q CA -0.724 55.284 55.803 0.342 0.000 0.810 33 Q CB 3.145 32.051 28.738 0.280 0.000 1.342 33 Q HN 0.348 nan 8.270 nan 0.000 0.427 34 F N 2.347 122.432 119.950 0.225 0.000 2.553 34 F HA 0.778 5.304 4.527 -0.001 0.000 0.335 34 F C -1.279 174.592 175.800 0.119 0.000 1.148 34 F CA -0.661 57.532 58.000 0.321 0.000 0.963 34 F CB 1.311 40.579 39.000 0.447 0.000 1.217 34 F HN 0.656 nan 8.300 nan 0.000 0.441 35 A N 7.448 130.510 122.820 0.404 0.000 2.414 35 A HA 0.890 5.210 4.320 -0.001 0.000 0.306 35 A C -1.429 176.246 177.584 0.152 0.000 1.054 35 A CA -0.644 51.496 52.037 0.171 0.000 0.724 35 A CB 1.491 20.518 19.000 0.046 0.000 1.267 35 A HN 0.710 nan 8.150 nan 0.000 0.418 36 I N 1.577 122.217 120.570 0.116 0.000 2.722 36 I HA 0.536 4.706 4.170 -0.001 0.000 0.295 36 I C -1.147 175.061 176.117 0.152 0.000 1.161 36 I CA -0.978 60.418 61.300 0.161 0.000 1.032 36 I CB 2.401 40.523 38.000 0.204 0.000 1.244 36 I HN 0.353 nan 8.210 nan 0.000 0.421 37 V N 3.368 123.398 119.914 0.193 0.000 2.709 37 V HA 0.700 4.819 4.120 -0.001 0.000 0.308 37 V C 0.045 176.276 176.094 0.229 0.000 1.062 37 V CA -0.667 61.752 62.300 0.198 0.000 0.901 37 V CB 1.896 33.799 31.823 0.133 0.000 1.003 37 V HN 0.854 nan 8.190 nan 0.000 0.425 38 A N 3.307 126.265 122.820 0.230 0.000 2.316 38 A HA 0.773 5.092 4.320 -0.001 0.000 0.284 38 A C -1.262 176.444 177.584 0.203 0.000 1.115 38 A CA -0.294 51.853 52.037 0.185 0.000 0.812 38 A CB 0.593 19.657 19.000 0.107 0.000 1.064 38 A HN 1.055 nan 8.150 nan 0.000 0.489 39 Y N 1.483 121.812 120.300 0.049 0.000 2.338 39 Y HA 0.436 4.985 4.550 -0.001 0.000 0.333 39 Y C -0.697 175.225 175.900 0.036 0.000 0.968 39 Y CA -1.126 56.999 58.100 0.042 0.000 1.123 39 Y CB 1.615 40.103 38.460 0.048 0.000 1.165 39 Y HN 0.670 nan 8.280 nan 0.000 0.452 40 D N 5.718 125.823 120.400 -0.493 0.000 2.422 40 D HA 0.125 4.764 4.640 -0.001 0.000 0.227 40 D C 0.715 176.671 176.300 -0.573 0.000 1.190 40 D CA 0.197 53.972 54.000 -0.376 0.000 0.905 40 D CB 1.000 41.656 40.800 -0.240 0.000 1.034 40 D HN 0.498 nan 8.370 nan 0.000 0.507 41 V N 5.658 125.378 119.914 -0.324 0.000 2.231 41 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 41 V C -0.562 175.469 176.094 -0.105 0.000 1.054 41 V CA 1.693 63.905 62.300 -0.146 0.000 1.015 41 V CB -1.410 30.490 31.823 0.128 0.000 0.638 41 V HN 0.540 nan 8.190 nan 0.000 0.444 42 P HA -0.099 nan 4.420 nan 0.000 0.216 42 P C 1.115 178.379 177.300 -0.059 0.000 1.150 42 P CA 1.345 64.421 63.100 -0.039 0.000 0.837 42 P CB -0.129 31.550 31.700 -0.034 0.000 0.786 43 N N -0.849 117.786 118.700 -0.109 0.000 2.336 43 N HA -0.033 4.707 4.740 -0.001 0.000 0.189 43 N C -0.081 175.366 175.510 -0.105 0.000 1.113 43 N CA 0.370 53.364 53.050 -0.093 0.000 0.858 43 N CB -0.713 37.716 38.487 -0.095 0.000 0.970 43 N HN 0.091 nan 8.380 nan 0.000 0.471 44 D N 1.314 121.617 120.400 -0.162 0.000 2.755 44 D HA -0.236 4.404 4.640 -0.001 0.000 0.227 44 D C -0.370 175.851 176.300 -0.132 0.000 1.211 44 D CA 0.999 54.914 54.000 -0.141 0.000 0.663 44 D CB -1.047 39.806 40.800 0.088 0.000 0.983 44 D HN 0.284 nan 8.370 nan 0.000 0.407 45 K N 1.455 121.659 120.400 -0.327 0.000 2.426 45 K HA 0.520 4.839 4.320 -0.001 0.000 0.254 45 K C -0.037 176.514 176.600 -0.081 0.000 0.936 45 K CA -0.950 55.263 56.287 -0.122 0.000 0.801 45 K CB 0.864 33.311 32.500 -0.088 0.000 1.139 45 K HN 0.202 nan 8.250 nan 0.000 0.424 46 I N 4.174 124.829 120.570 0.142 0.000 2.556 46 I HA 0.141 4.310 4.170 -0.001 0.000 0.284 46 I C 0.440 176.613 176.117 0.093 0.000 1.114 46 I CA -0.130 61.292 61.300 0.202 0.000 1.418 46 I CB 0.577 38.687 38.000 0.184 0.000 1.394 46 I HN 0.377 nan 8.210 nan 0.000 0.552 47 R N 6.406 126.962 120.500 0.095 0.000 2.477 47 R HA 0.193 4.533 4.340 -0.001 0.000 0.285 47 R C 0.488 176.841 176.300 0.087 0.000 1.415 47 R CA -0.233 55.905 56.100 0.063 0.000 1.446 47 R CB 0.617 30.937 30.300 0.033 0.000 1.110 47 R HN 0.667 nan 8.270 nan 0.000 0.590 48 E N 0.854 121.098 120.200 0.074 0.000 2.204 48 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 48 E C 0.905 177.549 176.600 0.074 0.000 0.990 48 E CA 1.411 57.853 56.400 0.071 0.000 0.821 48 E CB 0.263 29.991 29.700 0.048 0.000 0.750 48 E HN 0.517 nan 8.360 nan 0.000 0.477 49 D N 1.131 121.569 120.400 0.062 0.000 2.310 49 D HA -0.151 4.489 4.640 -0.001 0.000 0.212 49 D C 0.845 177.205 176.300 0.101 0.000 0.965 49 D CA 0.672 54.709 54.000 0.062 0.000 0.879 49 D CB -0.061 40.760 40.800 0.035 0.000 0.921 49 D HN 0.240 nan 8.370 nan 0.000 0.510 50 I N 1.603 122.249 120.570 0.127 0.000 2.442 50 I HA 0.172 4.342 4.170 -0.001 0.000 0.279 50 I C -0.205 176.157 176.117 0.408 0.000 1.081 50 I CA -0.462 60.961 61.300 0.205 0.000 1.197 50 I CB 0.760 38.804 38.000 0.074 0.000 1.394 50 I HN -0.037 nan 8.210 nan 0.000 0.488 51 S N 4.313 120.313 115.700 0.500 0.000 2.607 51 S HA 0.721 5.191 4.470 -0.001 0.000 0.273 51 S C -1.145 173.464 174.600 0.014 0.000 1.148 51 S CA -0.770 57.621 58.200 0.318 0.000 0.833 51 S CB 2.743 66.017 63.200 0.123 0.000 1.130 51 S HN 0.294 nan 8.310 nan 0.000 0.470 52 F N 1.601 121.217 119.950 -0.556 0.000 2.556 52 F HA 0.744 5.270 4.527 -0.001 0.000 0.314 52 F C -0.890 174.639 175.800 -0.451 0.000 1.106 52 F CA -0.440 57.047 58.000 -0.855 0.000 0.911 52 F CB 2.021 40.132 39.000 -1.481 0.000 1.190 52 F HN 0.767 nan 8.300 nan 0.000 0.448 53 N N 4.745 122.960 118.700 -0.808 0.000 2.732 53 N HA 0.195 4.935 4.740 -0.001 0.000 0.247 53 N C -1.994 173.133 175.510 -0.637 0.000 1.305 53 N CA -0.401 52.336 53.050 -0.522 0.000 0.762 53 N CB 0.570 38.855 38.487 -0.338 0.000 1.361 53 N HN 0.413 nan 8.380 nan 0.000 0.545 54 K N 1.992 122.038 120.400 -0.589 0.000 2.270 54 K HA 0.357 4.676 4.320 -0.001 0.000 0.255 54 K C -0.525 175.992 176.600 -0.139 0.000 0.936 54 K CA -0.545 55.507 56.287 -0.392 0.000 0.809 54 K CB 1.429 33.714 32.500 -0.359 0.000 1.131 54 K HN 0.227 nan 8.250 nan 0.000 0.427 55 Y N 0.261 120.573 120.300 0.021 0.000 2.357 55 Y HA 0.193 4.743 4.550 -0.001 0.000 0.340 55 Y C 0.656 176.632 175.900 0.127 0.000 1.260 55 Y CA -0.333 57.818 58.100 0.085 0.000 1.425 55 Y CB 0.772 39.263 38.460 0.051 0.000 1.326 55 Y HN 0.105 nan 8.280 nan 0.000 0.580 56 V N 2.647 122.776 119.914 0.357 0.000 2.686 56 V HA 0.286 4.406 4.120 -0.001 0.000 0.306 56 V C -0.594 175.631 176.094 0.218 0.000 1.065 56 V CA -1.687 60.788 62.300 0.292 0.000 0.894 56 V CB 1.967 34.015 31.823 0.374 0.000 1.004 56 V HN 0.587 nan 8.190 nan 0.000 0.424 57 K N 6.560 127.067 120.400 0.179 0.000 2.267 57 K HA 0.438 4.758 4.320 -0.001 0.000 0.282 57 K C -2.428 174.248 176.600 0.126 0.000 1.078 57 K CA -1.630 54.734 56.287 0.128 0.000 0.903 57 K CB 1.294 33.855 32.500 0.101 0.000 1.111 57 K HN 0.398 nan 8.250 nan 0.000 0.475 58 P HA -0.031 nan 4.420 nan 0.000 0.274 58 P C 0.372 177.711 177.300 0.065 0.000 1.237 58 P CA -0.355 62.796 63.100 0.086 0.000 0.793 58 P CB 1.256 33.006 31.700 0.083 0.000 0.977 59 V N -1.115 118.828 119.914 0.047 0.000 3.570 59 V HA 0.055 4.174 4.120 -0.001 0.000 0.257 59 V C 1.678 177.783 176.094 0.018 0.000 1.272 59 V CA 0.484 62.803 62.300 0.033 0.000 1.079 59 V CB -0.750 31.090 31.823 0.028 0.000 0.829 59 V HN 0.128 nan 8.190 nan 0.000 0.454 60 L N 1.712 122.941 121.223 0.010 0.000 2.127 60 L HA 0.309 4.649 4.340 -0.001 0.000 0.203 60 L C 0.789 177.663 176.870 0.008 0.000 1.080 60 L CA 1.412 56.252 54.840 -0.001 0.000 0.768 60 L CB -0.923 41.124 42.059 -0.020 0.000 0.924 60 L HN 0.485 nan 8.230 nan 0.000 0.444 61 N N -1.114 117.600 118.700 0.022 0.000 2.682 61 N HA 0.259 4.998 4.740 -0.001 0.000 0.252 61 N C 0.540 176.093 175.510 0.072 0.000 1.081 61 N CA -0.179 52.901 53.050 0.050 0.000 0.844 61 N CB 1.061 39.590 38.487 0.070 0.000 1.167 61 N HN -0.073 nan 8.380 nan 0.000 0.523 62 R N -0.143 120.390 120.500 0.054 0.000 2.193 62 R HA 0.085 4.425 4.340 -0.001 0.000 0.213 62 R C -0.071 176.259 176.300 0.049 0.000 1.055 62 R CA 0.862 56.992 56.100 0.050 0.000 0.995 62 R CB 0.334 30.656 30.300 0.037 0.000 0.893 62 R HN 0.310 nan 8.270 nan 0.000 0.459 63 T N 1.592 116.178 114.554 0.053 0.000 2.770 63 T HA 0.239 4.588 4.350 -0.001 0.000 0.297 63 T C -0.638 174.097 174.700 0.059 0.000 0.997 63 T CA -0.658 61.469 62.100 0.045 0.000 0.949 63 T CB 1.224 70.114 68.868 0.036 0.000 0.941 63 T HN -0.131 nan 8.240 nan 0.000 0.457 64 L N 3.209 124.461 121.223 0.047 0.000 2.514 64 L HA 0.123 4.463 4.340 -0.001 0.000 0.280 64 L C 1.345 178.237 176.870 0.037 0.000 1.223 64 L CA 0.688 55.557 54.840 0.048 0.000 0.864 64 L CB -0.135 41.942 42.059 0.030 0.000 1.118 64 L HN 0.591 nan 8.230 nan 0.000 0.494 65 T N 3.627 118.199 114.554 0.031 0.000 2.926 65 T HA 0.009 4.359 4.350 -0.001 0.000 0.307 65 T C 1.320 176.019 174.700 -0.001 0.000 1.059 65 T CA -0.363 61.741 62.100 0.007 0.000 1.122 65 T CB 0.641 69.487 68.868 -0.037 0.000 0.972 65 T HN 0.546 nan 8.240 nan 0.000 0.545 66 K N 2.785 123.184 120.400 -0.002 0.000 2.032 66 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 66 K C 1.899 178.500 176.600 0.002 0.000 1.048 66 K CA 2.273 58.561 56.287 0.001 0.000 0.927 66 K CB -0.381 32.119 32.500 -0.001 0.000 0.712 66 K HN 0.777 nan 8.250 nan 0.000 0.441 67 N N 0.081 118.772 118.700 -0.015 0.000 2.289 67 N HA -0.166 4.574 4.740 -0.001 0.000 0.184 67 N C 2.153 177.667 175.510 0.006 0.000 1.016 67 N CA 1.378 54.420 53.050 -0.014 0.000 0.872 67 N CB -0.888 37.567 38.487 -0.053 0.000 0.973 67 N HN 0.186 nan 8.380 nan 0.000 0.433 68 C N 0.166 119.455 119.300 -0.018 0.000 2.432 68 C HA -0.027 4.433 4.460 -0.001 0.000 0.277 68 C C 2.757 177.793 174.990 0.076 0.000 1.249 68 C CA 1.159 60.185 59.018 0.013 0.000 1.725 68 C CB -1.237 26.493 27.740 -0.016 0.000 2.028 68 C HN 0.525 nan 8.230 nan 0.000 0.477 69 V N 0.185 120.126 119.914 0.046 0.000 2.548 69 V HA -0.054 4.066 4.120 -0.001 0.000 0.249 69 V C 2.049 178.175 176.094 0.053 0.000 1.055 69 V CA 2.674 65.000 62.300 0.043 0.000 1.065 69 V CB -0.979 30.854 31.823 0.017 0.000 0.681 69 V HN 0.400 nan 8.190 nan 0.000 0.462 70 D N 0.109 120.544 120.400 0.058 0.000 2.117 70 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 70 D C 1.758 178.118 176.300 0.101 0.000 0.987 70 D CA 1.804 55.842 54.000 0.063 0.000 0.829 70 D CB -0.381 40.452 40.800 0.054 0.000 0.961 70 D HN 0.586 nan 8.370 nan 0.000 0.460 71 F N 1.122 121.047 119.950 -0.043 0.000 2.113 71 F HA -0.162 4.365 4.527 -0.001 0.000 0.297 71 F C 2.486 178.284 175.800 -0.004 0.000 1.103 71 F CA 2.022 59.978 58.000 -0.072 0.000 1.248 71 F CB -0.438 38.463 39.000 -0.165 0.000 0.999 71 F HN 0.008 nan 8.300 nan 0.000 0.475 72 T N -3.187 111.411 114.554 0.075 0.000 3.044 72 T HA 0.274 4.624 4.350 -0.001 0.000 0.255 72 T C 1.780 176.503 174.700 0.038 0.000 1.073 72 T CA 0.692 62.819 62.100 0.045 0.000 1.125 72 T CB -0.255 68.695 68.868 0.137 0.000 0.908 72 T HN 0.673 nan 8.240 nan 0.000 0.480 73 G N 1.602 110.424 108.800 0.037 0.000 2.148 73 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.254 73 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.254 73 G C 0.010 174.928 174.900 0.031 0.000 0.981 73 G CA 0.185 45.301 45.100 0.027 0.000 0.670 73 G HN 0.696 nan 8.290 nan 0.000 0.528 74 I N 3.019 123.611 120.570 0.036 0.000 2.396 74 I HA 0.297 4.466 4.170 -0.001 0.000 0.289 74 I C -1.285 174.793 176.117 -0.064 0.000 1.056 74 I CA -2.072 59.218 61.300 -0.017 0.000 1.365 74 I CB 1.000 38.997 38.000 -0.005 0.000 1.407 74 I HN -0.043 nan 8.210 nan 0.000 0.509 75 P HA 0.074 nan 4.420 nan 0.000 0.277 75 P C -0.001 177.234 177.300 -0.109 0.000 1.240 75 P CA -0.430 62.621 63.100 -0.081 0.000 0.798 75 P CB 1.128 32.787 31.700 -0.068 0.000 0.979 76 Q N 2.709 122.470 119.800 -0.064 0.000 2.181 76 Q HA -0.217 4.122 4.340 -0.001 0.000 0.205 76 Q C 2.259 178.217 176.000 -0.070 0.000 0.980 76 Q CA 2.147 57.918 55.803 -0.053 0.000 0.862 76 Q CB -0.533 28.191 28.738 -0.024 0.000 0.905 76 Q HN 0.493 nan 8.270 nan 0.000 0.429 77 R N -1.094 119.363 120.500 -0.072 0.000 2.105 77 R HA -0.045 4.295 4.340 -0.001 0.000 0.239 77 R C 2.156 178.395 176.300 -0.102 0.000 1.135 77 R CA 1.701 57.762 56.100 -0.066 0.000 0.967 77 R CB -0.738 29.533 30.300 -0.048 0.000 0.861 77 R HN 0.058 nan 8.270 nan 0.000 0.442 78 S N 1.484 117.061 115.700 -0.204 0.000 2.399 78 S HA -0.079 4.390 4.470 -0.001 0.000 0.231 78 S C 1.998 176.430 174.600 -0.279 0.000 1.022 78 S CA 1.505 59.491 58.200 -0.357 0.000 0.983 78 S CB -0.310 62.356 63.200 -0.891 0.000 0.803 78 S HN 0.590 nan 8.310 nan 0.000 0.480 79 I N -0.494 119.955 120.570 -0.202 0.000 2.716 79 I HA 0.092 4.261 4.170 -0.001 0.000 0.259 79 I C 1.174 177.290 176.117 -0.002 0.000 1.172 79 I CA 1.093 62.356 61.300 -0.062 0.000 1.478 79 I CB -0.181 37.803 38.000 -0.027 0.000 1.104 79 I HN -0.136 nan 8.210 nan 0.000 0.439 80 D N 1.400 121.790 120.400 -0.017 0.000 2.269 80 D HA -0.090 4.550 4.640 -0.001 0.000 0.208 80 D C 2.172 178.482 176.300 0.017 0.000 0.963 80 D CA 1.868 55.872 54.000 0.006 0.000 0.864 80 D CB -0.004 40.796 40.800 -0.001 0.000 0.936 80 D HN 0.619 nan 8.370 nan 0.000 0.505 81 T N -2.493 112.070 114.554 0.015 0.000 3.060 81 T HA 0.469 4.818 4.350 -0.001 0.000 0.249 81 T C 0.957 175.689 174.700 0.053 0.000 1.079 81 T CA -0.127 61.991 62.100 0.030 0.000 1.013 81 T CB 0.355 69.238 68.868 0.024 0.000 0.975 81 T HN 0.036 nan 8.240 nan 0.000 0.518 82 A N 1.555 124.416 122.820 0.070 0.000 2.310 82 A HA 0.508 4.827 4.320 -0.001 0.000 0.260 82 A C -0.007 177.635 177.584 0.097 0.000 1.112 82 A CA -0.513 51.589 52.037 0.109 0.000 0.804 82 A CB 0.046 19.142 19.000 0.160 0.000 1.081 82 A HN 0.326 nan 8.150 nan 0.000 0.499 83 D N -0.111 120.354 120.400 0.109 0.000 2.340 83 D HA 0.455 5.094 4.640 -0.001 0.000 0.251 83 D C 0.571 176.952 176.300 0.135 0.000 1.080 83 D CA 0.338 54.401 54.000 0.105 0.000 0.971 83 D CB 1.080 41.936 40.800 0.093 0.000 1.137 83 D HN 0.669 nan 8.370 nan 0.000 0.475 84 T N -1.509 113.122 114.554 0.128 0.000 2.860 84 T HA 0.071 4.420 4.350 -0.001 0.000 0.299 84 T C 1.323 176.150 174.700 0.212 0.000 1.045 84 T CA -0.603 61.595 62.100 0.164 0.000 1.071 84 T CB 0.401 69.349 68.868 0.133 0.000 0.985 84 T HN 0.282 nan 8.240 nan 0.000 0.537 85 F N 2.344 122.369 119.950 0.126 0.000 2.065 85 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 85 F C 2.343 178.278 175.800 0.225 0.000 1.112 85 F CA 2.582 60.684 58.000 0.171 0.000 1.212 85 F CB -0.485 38.567 39.000 0.086 0.000 0.975 85 F HN 0.844 nan 8.300 nan 0.000 0.476 86 D N 0.019 120.561 120.400 0.237 0.000 2.172 86 D HA -0.210 4.429 4.640 -0.001 0.000 0.196 86 D C 2.167 178.537 176.300 0.117 0.000 0.999 86 D CA 1.957 56.057 54.000 0.167 0.000 0.856 86 D CB -1.211 39.687 40.800 0.162 0.000 0.934 86 D HN 0.338 nan 8.370 nan 0.000 0.453 87 V N 0.796 120.770 119.914 0.100 0.000 2.255 87 V HA -0.196 3.923 4.120 -0.001 0.000 0.243 87 V C 3.015 179.160 176.094 0.085 0.000 1.038 87 V CA 1.294 63.649 62.300 0.092 0.000 1.008 87 V CB -0.401 31.474 31.823 0.087 0.000 0.645 87 V HN 0.106 nan 8.190 nan 0.000 0.449 88 V N -0.625 119.333 119.914 0.074 0.000 2.380 88 V HA -0.337 3.782 4.120 -0.001 0.000 0.251 88 V C 2.240 178.387 176.094 0.089 0.000 1.063 88 V CA 2.612 64.977 62.300 0.108 0.000 1.055 88 V CB -0.881 31.036 31.823 0.156 0.000 0.657 88 V HN 0.684 nan 8.190 nan 0.000 0.455 89 Y N 1.463 121.644 120.300 -0.197 0.000 2.242 89 Y HA -0.228 4.321 4.550 -0.001 0.000 0.291 89 Y C 2.543 178.525 175.900 0.137 0.000 1.137 89 Y CA 2.086 60.145 58.100 -0.069 0.000 1.181 89 Y CB -0.105 38.177 38.460 -0.296 0.000 0.989 89 Y HN 0.411 nan 8.280 nan 0.000 0.527 90 E N 0.290 120.553 120.200 0.106 0.000 2.072 90 E HA -0.229 4.120 4.350 -0.001 0.000 0.191 90 E C 1.943 178.543 176.600 0.000 0.000 0.985 90 E CA 1.975 58.404 56.400 0.049 0.000 0.801 90 E CB -0.394 29.367 29.700 0.102 0.000 0.750 90 E HN 0.668 nan 8.360 nan 0.000 0.452 91 Q N -0.380 119.457 119.800 0.062 0.000 2.061 91 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 91 Q C 2.213 178.248 176.000 0.058 0.000 0.984 91 Q CA 1.620 57.497 55.803 0.124 0.000 0.846 91 Q CB -0.675 28.202 28.738 0.231 0.000 0.902 91 Q HN 0.416 nan 8.270 nan 0.000 0.421 92 F N 2.248 121.979 119.950 -0.365 0.000 2.043 92 F HA -0.265 4.262 4.527 -0.001 0.000 0.297 92 F C 2.286 177.858 175.800 -0.380 0.000 1.121 92 F CA 2.012 59.493 58.000 -0.865 0.000 1.199 92 F CB -0.495 37.876 39.000 -1.048 0.000 0.968 92 F HN 0.011 nan 8.300 nan 0.000 0.478 93 Q N -0.523 118.867 119.800 -0.684 0.000 2.197 93 Q HA -0.303 4.037 4.340 -0.001 0.000 0.207 93 Q C 2.235 178.032 176.000 -0.338 0.000 0.984 93 Q CA 2.004 57.456 55.803 -0.586 0.000 0.869 93 Q CB -0.291 28.255 28.738 -0.320 0.000 0.906 93 Q HN 0.509 nan 8.270 nan 0.000 0.426 94 Q N -0.411 119.278 119.800 -0.185 0.000 2.020 94 Q HA -0.157 4.183 4.340 -0.001 0.000 0.198 94 Q C 1.360 177.321 176.000 -0.066 0.000 0.974 94 Q CA 1.446 57.199 55.803 -0.084 0.000 0.829 94 Q CB -0.488 28.248 28.738 -0.003 0.000 0.894 94 Q HN 0.475 nan 8.270 nan 0.000 0.433 95 W N 0.663 121.832 121.300 -0.220 0.000 2.301 95 W HA -0.302 4.358 4.660 -0.001 0.000 0.325 95 W C 1.578 177.919 176.519 -0.297 0.000 1.250 95 W CA 2.095 59.327 57.345 -0.189 0.000 1.261 95 W CB -0.652 28.736 29.460 -0.120 0.000 1.157 95 W HN 0.212 nan 8.180 nan 0.000 0.473 96 L N 0.056 121.066 121.223 -0.354 0.000 2.010 96 L HA -0.342 3.997 4.340 -0.001 0.000 0.219 96 L C 2.503 179.071 176.870 -0.503 0.000 1.077 96 L CA 2.263 56.735 54.840 -0.613 0.000 0.773 96 L CB -1.081 40.562 42.059 -0.694 0.000 0.892 96 L HN 0.119 nan 8.230 nan 0.000 0.436 97 I N -0.461 119.903 120.570 -0.343 0.000 2.163 97 I HA -0.326 3.844 4.170 -0.001 0.000 0.243 97 I C 2.700 178.669 176.117 -0.248 0.000 1.085 97 I CA 2.051 63.205 61.300 -0.242 0.000 1.347 97 I CB -0.443 37.465 38.000 -0.153 0.000 1.044 97 I HN 0.471 nan 8.210 nan 0.000 0.408 98 T N -0.785 113.614 114.554 -0.258 0.000 2.951 98 T HA -0.042 4.308 4.350 -0.001 0.000 0.268 98 T C 1.762 176.279 174.700 -0.304 0.000 1.073 98 T CA 0.768 62.731 62.100 -0.227 0.000 1.134 98 T CB -0.473 68.293 68.868 -0.170 0.000 0.884 98 T HN 0.289 nan 8.240 nan 0.000 0.479 99 L N 0.696 121.635 121.223 -0.474 0.000 2.291 99 L HA 0.254 4.593 4.340 -0.001 0.000 0.214 99 L C 2.198 178.847 176.870 -0.368 0.000 1.120 99 L CA 0.626 55.173 54.840 -0.488 0.000 0.799 99 L CB -1.061 40.544 42.059 -0.757 0.000 0.925 99 L HN 0.589 nan 8.230 nan 0.000 0.446 100 G N 1.630 110.225 108.800 -0.343 0.000 2.283 100 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.280 100 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.280 100 G C 0.358 175.115 174.900 -0.239 0.000 1.029 100 G CA 0.254 45.208 45.100 -0.244 0.000 0.840 100 G HN 0.314 nan 8.290 nan 0.000 0.505 101 L N -1.503 119.514 121.223 -0.343 0.000 2.410 101 L HA 0.465 4.805 4.340 -0.001 0.000 0.273 101 L C 0.320 177.080 176.870 -0.183 0.000 1.144 101 L CA -0.230 54.430 54.840 -0.299 0.000 0.863 101 L CB 0.387 42.157 42.059 -0.481 0.000 1.140 101 L HN 0.077 nan 8.230 nan 0.000 0.463 102 E N 3.721 123.899 120.200 -0.036 0.000 2.161 102 E HA 0.025 4.374 4.350 -0.001 0.000 0.263 102 E C 0.214 176.910 176.600 0.160 0.000 1.185 102 E CA -0.034 56.385 56.400 0.032 0.000 0.938 102 E CB 0.365 30.077 29.700 0.020 0.000 1.023 102 E HN 0.702 nan 8.360 nan 0.000 0.433 103 E N 1.507 121.830 120.200 0.205 0.000 2.653 103 E HA -0.006 4.344 4.350 -0.001 0.000 0.264 103 E C 0.892 177.316 176.600 -0.293 0.000 0.949 103 E CA 0.584 57.108 56.400 0.205 0.000 0.953 103 E CB 0.208 30.086 29.700 0.297 0.000 0.925 103 E HN 0.644 nan 8.360 nan 0.000 0.475 104 G N 3.919 112.275 108.800 -0.740 0.000 2.258 104 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.233 104 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.233 104 G C 0.517 175.390 174.900 -0.045 0.000 1.006 104 G CA 0.382 45.083 45.100 -0.666 0.000 0.620 104 G HN 0.643 nan 8.290 nan 0.000 0.511 105 K N -0.182 120.272 120.400 0.090 0.000 2.646 105 K HA 0.572 4.891 4.320 -0.001 0.000 0.206 105 K C 0.089 176.969 176.600 0.467 0.000 1.069 105 K CA -0.266 56.194 56.287 0.288 0.000 1.067 105 K CB 0.266 32.848 32.500 0.136 0.000 0.807 105 K HN 0.726 nan 8.250 nan 0.000 0.482 106 F N -0.499 119.554 119.950 0.172 0.000 2.620 106 F HA 0.861 5.387 4.527 -0.001 0.000 0.320 106 F C -1.335 174.245 175.800 -0.368 0.000 1.069 106 F CA -1.479 56.492 58.000 -0.048 0.000 0.953 106 F CB 1.342 40.236 39.000 -0.177 0.000 1.322 106 F HN -0.078 nan 8.300 nan 0.000 0.479 107 A N 1.589 123.989 122.820 -0.701 0.000 2.475 107 A HA 0.762 5.082 4.320 -0.001 0.000 0.301 107 A C -1.856 175.547 177.584 -0.301 0.000 1.059 107 A CA -0.660 50.919 52.037 -0.763 0.000 0.710 107 A CB 0.828 19.015 19.000 -1.356 0.000 1.288 107 A HN 0.653 nan 8.150 nan 0.000 0.408 108 F N 0.722 120.722 119.950 0.083 0.000 2.399 108 F HA 0.486 5.013 4.527 -0.001 0.000 0.342 108 F C 0.400 176.276 175.800 0.127 0.000 1.106 108 F CA 0.120 58.234 58.000 0.191 0.000 1.196 108 F CB 1.624 40.799 39.000 0.292 0.000 1.163 108 F HN 0.227 nan 8.300 nan 0.000 0.547 109 V N 3.020 123.125 119.914 0.318 0.000 2.444 109 V HA 0.440 4.559 4.120 -0.001 0.000 0.294 109 V C -0.584 175.605 176.094 0.158 0.000 1.022 109 V CA -0.749 61.668 62.300 0.195 0.000 0.850 109 V CB 1.337 33.223 31.823 0.106 0.000 0.992 109 V HN 0.887 nan 8.190 nan 0.000 0.426 110 C N 2.804 122.192 119.300 0.148 0.000 2.848 110 C HA 0.431 4.890 4.460 -0.001 0.000 0.317 110 C C 1.589 176.634 174.990 0.093 0.000 1.260 110 C CA -0.578 58.481 59.018 0.068 0.000 1.656 110 C CB 2.066 29.796 27.740 -0.016 0.000 2.174 110 C HN 0.962 nan 8.230 nan 0.000 0.479 111 D N 0.250 120.680 120.400 0.050 0.000 2.317 111 D HA -0.030 4.609 4.640 -0.001 0.000 0.211 111 D C 0.574 176.926 176.300 0.086 0.000 0.966 111 D CA 1.080 55.115 54.000 0.059 0.000 0.876 111 D CB 0.346 41.150 40.800 0.007 0.000 0.927 111 D HN 0.666 nan 8.370 nan 0.000 0.519 112 S N -0.493 115.263 115.700 0.093 0.000 2.724 112 S HA 0.274 4.744 4.470 -0.001 0.000 0.278 112 S C 0.566 175.271 174.600 0.174 0.000 1.190 112 S CA -0.756 57.515 58.200 0.118 0.000 0.860 112 S CB 1.269 64.492 63.200 0.039 0.000 1.206 112 S HN 0.161 nan 8.310 nan 0.000 0.507 113 R N 0.262 120.886 120.500 0.206 0.000 2.299 113 R HA 0.162 4.501 4.340 -0.001 0.000 0.197 113 R C 1.248 177.725 176.300 0.295 0.000 0.971 113 R CA 0.415 56.687 56.100 0.287 0.000 1.030 113 R CB -0.359 30.068 30.300 0.212 0.000 0.932 113 R HN 0.457 nan 8.270 nan 0.000 0.477 114 Q N 1.772 121.701 119.800 0.214 0.000 2.061 114 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 114 Q C 1.431 177.440 176.000 0.016 0.000 0.984 114 Q CA 1.759 57.660 55.803 0.163 0.000 0.846 114 Q CB -0.390 28.426 28.738 0.130 0.000 0.902 114 Q HN 0.522 nan 8.270 nan 0.000 0.421 115 D N 0.129 120.512 120.400 -0.029 0.000 2.092 115 D HA -0.130 4.509 4.640 -0.001 0.000 0.193 115 D C 2.137 178.360 176.300 -0.127 0.000 0.994 115 D CA 1.114 55.084 54.000 -0.050 0.000 0.828 115 D CB 0.091 40.776 40.800 -0.192 0.000 0.963 115 D HN 0.213 nan 8.370 nan 0.000 0.450 116 L N -0.978 120.056 121.223 -0.315 0.000 2.200 116 L HA 0.002 4.341 4.340 -0.001 0.000 0.200 116 L C 2.459 179.237 176.870 -0.153 0.000 1.072 116 L CA 0.164 54.771 54.840 -0.388 0.000 0.787 116 L CB -0.412 41.233 42.059 -0.690 0.000 0.957 116 L HN 0.156 nan 8.230 nan 0.000 0.459 117 W N 1.362 122.558 121.300 -0.173 0.000 2.355 117 W HA -0.161 4.499 4.660 -0.001 0.000 0.309 117 W C 2.686 179.168 176.519 -0.063 0.000 1.206 117 W CA 1.529 58.857 57.345 -0.028 0.000 1.284 117 W CB -0.067 29.431 29.460 0.063 0.000 1.145 117 W HN -0.116 nan 8.180 nan 0.000 0.502 118 R N -0.118 119.961 120.500 -0.702 0.000 2.024 118 R HA 0.050 4.389 4.340 -0.001 0.000 0.216 118 R C 2.395 178.359 176.300 -0.560 0.000 1.259 118 R CA 1.405 56.879 56.100 -1.042 0.000 1.001 118 R CB -0.884 28.730 30.300 -1.143 0.000 0.881 118 R HN 0.201 nan 8.270 nan 0.000 0.459 119 I N 1.256 121.580 120.570 -0.411 0.000 2.127 119 I HA -0.307 3.863 4.170 -0.001 0.000 0.241 119 I C 2.642 178.496 176.117 -0.440 0.000 1.075 119 I CA 1.672 62.754 61.300 -0.364 0.000 1.334 119 I CB -0.438 37.402 38.000 -0.267 0.000 1.040 119 I HN 0.317 nan 8.210 nan 0.000 0.405 120 A N -0.038 122.521 122.820 -0.434 0.000 1.858 120 A HA -0.303 4.017 4.320 -0.001 0.000 0.216 120 A C 2.294 179.710 177.584 -0.280 0.000 1.190 120 A CA 1.995 53.756 52.037 -0.461 0.000 0.617 120 A CB -0.917 17.848 19.000 -0.392 0.000 0.827 120 A HN 0.500 nan 8.150 nan 0.000 0.443 121 Q N -1.924 117.763 119.800 -0.189 0.000 2.062 121 Q HA -0.284 4.056 4.340 -0.001 0.000 0.209 121 Q C 1.971 177.930 176.000 -0.068 0.000 0.996 121 Q CA 2.525 58.270 55.803 -0.097 0.000 0.859 121 Q CB -0.396 28.276 28.738 -0.111 0.000 0.920 121 Q HN 0.758 nan 8.270 nan 0.000 0.415 122 Y N 0.494 120.667 120.300 -0.211 0.000 2.200 122 Y HA -0.247 4.303 4.550 -0.001 0.000 0.290 122 Y C 2.351 178.137 175.900 -0.190 0.000 1.137 122 Y CA 2.021 60.056 58.100 -0.107 0.000 1.163 122 Y CB -0.235 38.166 38.460 -0.098 0.000 0.988 122 Y HN 0.248 nan 8.280 nan 0.000 0.518 123 Q N -0.073 119.542 119.800 -0.310 0.000 2.124 123 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 123 Q C 1.938 177.620 176.000 -0.529 0.000 0.977 123 Q CA 2.063 57.539 55.803 -0.546 0.000 0.850 123 Q CB -0.273 27.927 28.738 -0.895 0.000 0.901 123 Q HN 0.483 nan 8.270 nan 0.000 0.429 124 M N -0.178 119.188 119.600 -0.389 0.000 2.175 124 M HA -0.099 4.381 4.480 -0.001 0.000 0.264 124 M C 2.009 178.186 176.300 -0.205 0.000 1.063 124 M CA 1.504 56.662 55.300 -0.237 0.000 1.119 124 M CB -0.549 31.972 32.600 -0.130 0.000 1.377 124 M HN 0.132 nan 8.290 nan 0.000 0.415 125 K N 1.620 121.878 120.400 -0.237 0.000 2.009 125 K HA -0.076 4.244 4.320 -0.001 0.000 0.210 125 K C 1.785 178.183 176.600 -0.338 0.000 1.049 125 K CA 1.536 57.657 56.287 -0.276 0.000 0.929 125 K CB -0.835 31.480 32.500 -0.310 0.000 0.714 125 K HN 0.283 nan 8.250 nan 0.000 0.440 126 L N 0.384 121.344 121.223 -0.438 0.000 2.043 126 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 126 L C 1.923 178.670 176.870 -0.205 0.000 1.075 126 L CA 1.781 56.411 54.840 -0.351 0.000 0.752 126 L CB -0.426 41.419 42.059 -0.357 0.000 0.891 126 L HN 0.152 nan 8.230 nan 0.000 0.432 127 S N -0.674 114.927 115.700 -0.165 0.000 2.605 127 S HA 0.013 4.482 4.470 -0.001 0.000 0.217 127 S C 0.588 175.167 174.600 -0.034 0.000 0.958 127 S CA 0.011 58.190 58.200 -0.036 0.000 0.919 127 S CB -0.291 62.977 63.200 0.113 0.000 0.780 127 S HN 0.529 nan 8.310 nan 0.000 0.507 128 N N 1.375 120.020 118.700 -0.090 0.000 2.725 128 N HA -0.187 4.552 4.740 -0.001 0.000 0.251 128 N C -0.956 174.529 175.510 -0.041 0.000 1.031 128 N CA 0.468 53.474 53.050 -0.073 0.000 0.720 128 N CB -1.836 36.618 38.487 -0.055 0.000 0.930 128 N HN 0.506 nan 8.380 nan 0.000 0.543 129 I N 0.169 120.706 120.570 -0.055 0.000 2.509 129 I HA 0.212 4.381 4.170 -0.001 0.000 0.293 129 I C 0.775 176.862 176.117 -0.049 0.000 1.020 129 I CA -0.899 60.373 61.300 -0.046 0.000 1.088 129 I CB 1.811 39.754 38.000 -0.096 0.000 1.267 129 I HN 0.195 nan 8.210 nan 0.000 0.430 130 Q N 5.540 125.328 119.800 -0.021 0.000 2.337 130 Q HA 0.172 4.512 4.340 -0.001 0.000 0.270 130 Q C -0.444 175.543 176.000 -0.023 0.000 1.002 130 Q CA -0.399 55.396 55.803 -0.014 0.000 0.888 130 Q CB 0.823 29.561 28.738 0.000 0.000 1.222 130 Q HN 0.467 nan 8.270 nan 0.000 0.400 131 M N 6.338 125.932 119.600 -0.009 0.000 2.303 131 M HA 0.142 4.621 4.480 -0.001 0.000 0.350 131 M C -2.023 174.240 176.300 -0.061 0.000 1.518 131 M CA -1.303 54.005 55.300 0.013 0.000 1.070 131 M CB 0.159 32.792 32.600 0.056 0.000 1.910 131 M HN 0.568 nan 8.290 nan 0.000 0.458 132 P HA 0.217 nan 4.420 nan 0.000 0.276 132 P C 0.112 177.165 177.300 -0.411 0.000 1.244 132 P CA -0.212 62.617 63.100 -0.452 0.000 0.801 132 P CB 0.494 31.564 31.700 -1.051 0.000 1.006 133 A N 2.639 125.213 122.820 -0.409 0.000 1.892 133 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 133 A C 1.831 179.315 177.584 -0.166 0.000 1.188 133 A CA 1.998 53.814 52.037 -0.368 0.000 0.631 133 A CB -1.916 16.689 19.000 -0.659 0.000 0.822 133 A HN 0.693 nan 8.150 nan 0.000 0.447 134 F N -3.882 116.194 119.950 0.210 0.000 2.771 134 F HA 0.162 4.689 4.527 -0.001 0.000 0.299 134 F C 1.221 177.427 175.800 0.677 0.000 1.177 134 F CA 0.001 58.264 58.000 0.437 0.000 1.450 134 F CB -0.328 38.969 39.000 0.495 0.000 1.114 134 F HN 0.079 nan 8.300 nan 0.000 0.587 135 F N 1.095 121.258 119.950 0.354 0.000 2.727 135 F HA 0.315 4.842 4.527 -0.001 0.000 0.302 135 F C 1.654 177.612 175.800 0.264 0.000 1.097 135 F CA -0.333 57.844 58.000 0.295 0.000 1.330 135 F CB -0.501 38.602 39.000 0.171 0.000 1.084 135 F HN 0.015 nan 8.300 nan 0.000 0.578 136 R N -0.318 120.424 120.500 0.405 0.000 2.393 136 R HA 0.188 4.528 4.340 -0.001 0.000 0.244 136 R C 0.132 176.625 176.300 0.322 0.000 0.920 136 R CA 0.161 56.448 56.100 0.311 0.000 1.076 136 R CB 0.559 30.948 30.300 0.150 0.000 1.119 136 R HN 0.183 nan 8.270 nan 0.000 0.524 137 Q N 0.401 120.454 119.800 0.421 0.000 2.275 137 Q HA 0.245 4.584 4.340 -0.001 0.000 0.258 137 Q C -1.896 174.348 176.000 0.407 0.000 0.960 137 Q CA -0.758 55.238 55.803 0.321 0.000 0.801 137 Q CB 1.769 30.704 28.738 0.328 0.000 1.302 137 Q HN 0.127 nan 8.270 nan 0.000 0.433 138 Y N 0.566 120.948 120.300 0.137 0.000 2.725 138 Y HA 0.664 5.214 4.550 -0.001 0.000 0.333 138 Y C -1.531 174.389 175.900 0.034 0.000 1.242 138 Y CA -1.313 56.853 58.100 0.111 0.000 1.059 138 Y CB 1.044 39.617 38.460 0.188 0.000 1.306 138 Y HN 0.375 nan 8.280 nan 0.000 0.454 139 I N 2.807 123.494 120.570 0.195 0.000 2.330 139 I HA 0.231 4.401 4.170 -0.001 0.000 0.286 139 I C -0.346 175.902 176.117 0.218 0.000 1.025 139 I CA -0.643 60.708 61.300 0.085 0.000 1.197 139 I CB 0.986 39.012 38.000 0.043 0.000 1.358 139 I HN 0.543 nan 8.210 nan 0.000 0.467 140 N N 6.127 124.926 118.700 0.164 0.000 2.402 140 N HA 0.012 4.752 4.740 -0.001 0.000 0.259 140 N C 0.627 176.240 175.510 0.170 0.000 1.167 140 N CA -0.022 53.166 53.050 0.230 0.000 0.949 140 N CB 0.900 39.510 38.487 0.205 0.000 1.212 140 N HN 0.571 nan 8.380 nan 0.000 0.493 141 L N 5.743 127.070 121.223 0.173 0.000 2.093 141 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 141 L C 1.684 178.671 176.870 0.195 0.000 1.085 141 L CA 1.596 56.520 54.840 0.141 0.000 0.755 141 L CB -1.025 41.095 42.059 0.100 0.000 0.904 141 L HN 0.635 nan 8.230 nan 0.000 0.435 142 Y N 0.256 120.621 120.300 0.108 0.000 2.256 142 Y HA -0.327 4.223 4.550 -0.001 0.000 0.288 142 Y C 2.575 178.592 175.900 0.196 0.000 1.155 142 Y CA 2.214 60.408 58.100 0.157 0.000 1.203 142 Y CB -0.072 38.446 38.460 0.097 0.000 0.980 142 Y HN 0.207 nan 8.280 nan 0.000 0.530 143 K N 0.585 121.085 120.400 0.165 0.000 2.057 143 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 143 K C 1.789 178.375 176.600 -0.025 0.000 1.050 143 K CA 1.796 58.113 56.287 0.050 0.000 0.935 143 K CB -0.508 32.032 32.500 0.067 0.000 0.715 143 K HN 0.399 nan 8.250 nan 0.000 0.439 144 I N 0.402 120.985 120.570 0.021 0.000 2.252 144 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 144 I C 2.190 178.292 176.117 -0.026 0.000 1.102 144 I CA 1.126 62.427 61.300 0.002 0.000 1.385 144 I CB -0.784 37.239 38.000 0.037 0.000 1.064 144 I HN 0.127 nan 8.210 nan 0.000 0.414 145 F N 2.870 122.733 119.950 -0.146 0.000 2.126 145 F HA -0.273 4.254 4.527 -0.001 0.000 0.299 145 F C 2.744 178.334 175.800 -0.349 0.000 1.096 145 F CA 2.293 60.171 58.000 -0.204 0.000 1.255 145 F CB -0.589 38.285 39.000 -0.210 0.000 0.997 145 F HN 0.137 nan 8.300 nan 0.000 0.479 146 T N -1.674 112.519 114.554 -0.603 0.000 2.915 146 T HA -0.136 4.213 4.350 -0.001 0.000 0.269 146 T C 1.684 176.108 174.700 -0.459 0.000 1.071 146 T CA 1.278 62.985 62.100 -0.656 0.000 1.132 146 T CB -0.644 67.972 68.868 -0.419 0.000 0.878 146 T HN 0.308 nan 8.240 nan 0.000 0.479 147 N N 1.306 119.821 118.700 -0.309 0.000 2.270 147 N HA -0.021 4.718 4.740 -0.001 0.000 0.181 147 N C 1.901 177.271 175.510 -0.233 0.000 1.016 147 N CA 0.815 53.737 53.050 -0.214 0.000 0.870 147 N CB -0.237 38.175 38.487 -0.126 0.000 0.979 147 N HN 0.426 nan 8.380 nan 0.000 0.431 148 E N 0.954 120.985 120.200 -0.283 0.000 2.106 148 E HA -0.014 4.336 4.350 -0.001 0.000 0.192 148 E C 1.942 178.349 176.600 -0.321 0.000 0.984 148 E CA 0.504 56.771 56.400 -0.221 0.000 0.806 148 E CB -0.129 29.510 29.700 -0.101 0.000 0.750 148 E HN 0.403 nan 8.360 nan 0.000 0.458 149 M N 0.416 119.634 119.600 -0.636 0.000 2.175 149 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 149 M C 1.837 177.951 176.300 -0.311 0.000 1.063 149 M CA 1.089 56.002 55.300 -0.645 0.000 1.119 149 M CB -0.126 31.891 32.600 -0.972 0.000 1.377 149 M HN -0.035 nan 8.290 nan 0.000 0.415 150 D N -0.117 120.113 120.400 -0.282 0.000 2.219 150 D HA -0.143 4.497 4.640 -0.001 0.000 0.205 150 D C 1.978 178.213 176.300 -0.108 0.000 0.970 150 D CA 0.973 54.871 54.000 -0.170 0.000 0.851 150 D CB 0.086 40.791 40.800 -0.158 0.000 0.943 150 D HN 0.324 nan 8.370 nan 0.000 0.488 151 R N -0.682 119.755 120.500 -0.105 0.000 2.189 151 R HA 0.108 4.448 4.340 -0.001 0.000 0.203 151 R C 2.034 178.316 176.300 -0.030 0.000 1.012 151 R CA 0.310 56.375 56.100 -0.058 0.000 1.015 151 R CB 0.271 30.538 30.300 -0.054 0.000 0.938 151 R HN 0.102 nan 8.270 nan 0.000 0.472 152 M N -1.500 118.085 119.600 -0.024 0.000 2.730 152 M HA 0.290 4.770 4.480 -0.001 0.000 0.258 152 M C -0.068 176.249 176.300 0.029 0.000 1.279 152 M CA 0.603 55.916 55.300 0.023 0.000 1.183 152 M CB 1.912 34.559 32.600 0.078 0.000 1.291 152 M HN 0.204 nan 8.290 nan 0.000 0.518 153 G N 1.855 110.672 108.800 0.029 0.000 2.414 153 G HA2 0.147 4.106 3.960 -0.001 0.000 0.213 153 G HA3 0.147 4.106 3.960 -0.001 0.000 0.213 153 G C -3.262 171.682 174.900 0.074 0.000 1.444 153 G CA -1.188 43.929 45.100 0.029 0.000 1.076 153 G HN -0.093 nan 8.290 nan 0.000 0.638 154 P HA 0.358 nan 4.420 nan 0.000 0.269 154 P C -0.123 177.229 177.300 0.085 0.000 1.209 154 P CA -0.014 63.102 63.100 0.026 0.000 0.776 154 P CB 0.776 32.455 31.700 -0.034 0.000 0.876 155 K N 0.021 120.506 120.400 0.142 0.000 2.495 155 K HA 0.425 4.744 4.320 -0.001 0.000 0.268 155 K C -0.876 175.782 176.600 0.097 0.000 1.008 155 K CA -0.961 55.384 56.287 0.096 0.000 0.882 155 K CB 1.251 33.782 32.500 0.052 0.000 1.443 155 K HN 0.129 nan 8.250 nan 0.000 0.447 156 E N 1.745 121.982 120.200 0.062 0.000 2.265 156 E HA 0.169 4.519 4.350 -0.001 0.000 0.272 156 E C -0.630 176.014 176.600 0.074 0.000 1.067 156 E CA 0.031 56.465 56.400 0.056 0.000 0.900 156 E CB 0.470 30.190 29.700 0.034 0.000 1.017 156 E HN 0.361 nan 8.360 nan 0.000 0.431 157 L N 2.262 123.537 121.223 0.087 0.000 2.349 157 L HA 0.172 4.511 4.340 -0.001 0.000 0.278 157 L C 1.197 178.111 176.870 0.074 0.000 0.996 157 L CA -0.370 54.529 54.840 0.100 0.000 0.825 157 L CB 1.650 43.799 42.059 0.151 0.000 1.243 157 L HN 0.456 nan 8.230 nan 0.000 0.412 158 S N 1.033 116.767 115.700 0.057 0.000 2.483 158 S HA 0.200 4.669 4.470 -0.001 0.000 0.221 158 S C 0.960 175.583 174.600 0.038 0.000 1.030 158 S CA 0.083 58.308 58.200 0.042 0.000 0.925 158 S CB 0.286 63.504 63.200 0.030 0.000 0.795 158 S HN 0.603 nan 8.310 nan 0.000 0.511 159 A N 2.184 125.028 122.820 0.040 0.000 2.520 159 A HA 0.441 4.760 4.320 -0.001 0.000 0.235 159 A C 1.445 179.047 177.584 0.030 0.000 1.065 159 A CA 0.453 52.507 52.037 0.028 0.000 0.764 159 A CB 0.044 19.058 19.000 0.022 0.000 1.002 159 A HN 0.545 nan 8.150 nan 0.000 0.502 160 T N -1.201 113.363 114.554 0.017 0.000 3.042 160 T HA 0.126 4.476 4.350 -0.001 0.000 0.245 160 T C 1.013 175.707 174.700 -0.010 0.000 1.029 160 T CA 0.815 62.923 62.100 0.012 0.000 1.120 160 T CB -0.858 68.017 68.868 0.013 0.000 0.917 160 T HN 1.044 nan 8.240 nan 0.000 0.467 161 T N 0.946 115.494 114.554 -0.010 0.000 2.868 161 T HA 0.307 4.657 4.350 -0.001 0.000 0.292 161 T C 0.957 175.609 174.700 -0.081 0.000 1.028 161 T CA -0.594 61.484 62.100 -0.037 0.000 1.059 161 T CB 0.711 69.579 68.868 -0.000 0.000 0.991 161 T HN -0.047 nan 8.240 nan 0.000 0.531 162 N N 0.866 119.469 118.700 -0.161 0.000 2.084 162 N HA -0.038 4.701 4.740 -0.001 0.000 0.190 162 N C 1.839 177.297 175.510 -0.087 0.000 1.030 162 N CA 1.181 54.107 53.050 -0.206 0.000 0.849 162 N CB -0.653 37.611 38.487 -0.371 0.000 1.012 162 N HN 0.673 nan 8.380 nan 0.000 0.423 163 I N 0.443 120.962 120.570 -0.085 0.000 2.264 163 I HA -0.209 3.960 4.170 -0.001 0.000 0.248 163 I C 2.301 178.370 176.117 -0.079 0.000 1.111 163 I CA 1.315 62.566 61.300 -0.082 0.000 1.382 163 I CB -0.677 37.268 38.000 -0.092 0.000 1.060 163 I HN 0.187 nan 8.210 nan 0.000 0.418 164 G N 1.030 109.788 108.800 -0.070 0.000 2.421 164 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 164 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 164 G C 1.721 176.608 174.900 -0.022 0.000 1.171 164 G CA 0.462 45.535 45.100 -0.044 0.000 0.775 164 G HN 0.331 nan 8.290 nan 0.000 0.543 165 K N -0.261 120.126 120.400 -0.021 0.000 2.097 165 K HA 0.037 4.356 4.320 -0.001 0.000 0.206 165 K C 2.619 179.152 176.600 -0.111 0.000 1.049 165 K CA 1.165 57.456 56.287 0.008 0.000 0.933 165 K CB -0.231 32.336 32.500 0.110 0.000 0.717 165 K HN 0.318 nan 8.250 nan 0.000 0.442 166 M N 0.717 120.132 119.600 -0.309 0.000 2.156 166 M HA -0.104 4.376 4.480 -0.001 0.000 0.264 166 M C 1.691 178.038 176.300 0.080 0.000 1.067 166 M CA 1.136 56.222 55.300 -0.357 0.000 1.131 166 M CB -0.266 32.102 32.600 -0.387 0.000 1.368 166 M HN 0.069 nan 8.290 nan 0.000 0.416 167 N N 0.529 119.250 118.700 0.035 0.000 2.120 167 N HA -0.185 4.555 4.740 -0.001 0.000 0.188 167 N C 1.545 177.113 175.510 0.098 0.000 1.024 167 N CA 1.265 54.360 53.050 0.075 0.000 0.852 167 N CB -0.275 38.223 38.487 0.017 0.000 1.003 167 N HN 0.446 nan 8.380 nan 0.000 0.424 168 E N -0.881 119.366 120.200 0.079 0.000 2.152 168 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 168 E C 1.660 178.320 176.600 0.100 0.000 0.983 168 E CA 0.541 56.986 56.400 0.076 0.000 0.818 168 E CB -0.011 29.733 29.700 0.073 0.000 0.758 168 E HN 0.414 nan 8.360 nan 0.000 0.467 169 Y N -0.309 120.002 120.300 0.019 0.000 2.153 169 Y HA -0.176 4.373 4.550 -0.001 0.000 0.289 169 Y C 1.260 177.090 175.900 -0.116 0.000 1.127 169 Y CA 1.620 59.696 58.100 -0.040 0.000 1.131 169 Y CB -0.207 38.275 38.460 0.036 0.000 0.995 169 Y HN 0.039 nan 8.280 nan 0.000 0.505 170 Y N 1.107 121.533 120.300 0.209 0.000 2.502 170 Y HA 0.073 4.623 4.550 -0.001 0.000 0.295 170 Y C 0.457 176.364 175.900 0.011 0.000 1.193 170 Y CA 0.674 58.827 58.100 0.088 0.000 1.295 170 Y CB -0.350 38.204 38.460 0.157 0.000 1.059 170 Y HN 0.172 nan 8.280 nan 0.000 0.514 171 D N 0.874 121.332 120.400 0.096 0.000 2.828 171 D HA -0.203 4.437 4.640 -0.001 0.000 0.241 171 D C -1.216 175.123 176.300 0.065 0.000 1.142 171 D CA 0.527 54.554 54.000 0.045 0.000 0.755 171 D CB -1.127 39.671 40.800 -0.002 0.000 1.014 171 D HN 0.305 nan 8.370 nan 0.000 0.420 172 L N 1.051 122.319 121.223 0.074 0.000 2.362 172 L HA 0.635 4.975 4.340 -0.001 0.000 0.271 172 L C -1.710 175.176 176.870 0.027 0.000 1.002 172 L CA -1.944 52.928 54.840 0.053 0.000 0.818 172 L CB 1.967 44.064 42.059 0.064 0.000 1.298 172 L HN -0.002 nan 8.230 nan 0.000 0.420 173 P HA 0.070 nan 4.420 nan 0.000 0.271 173 P C -0.519 176.777 177.300 -0.006 0.000 1.216 173 P CA -0.264 62.838 63.100 0.003 0.000 0.771 173 P CB 0.517 32.218 31.700 0.001 0.000 0.864 174 T N 4.267 118.811 114.554 -0.016 0.000 2.829 174 T HA 0.159 4.508 4.350 -0.001 0.000 0.293 174 T C 0.824 175.505 174.700 -0.033 0.000 0.970 174 T CA 0.186 62.267 62.100 -0.032 0.000 1.168 174 T CB -0.331 68.510 68.868 -0.046 0.000 0.911 174 T HN 0.215 nan 8.240 nan 0.000 0.535 175 I N 3.211 123.760 120.570 -0.036 0.000 2.428 175 I HA 0.400 4.569 4.170 -0.001 0.000 0.289 175 I C 1.541 177.631 176.117 -0.046 0.000 1.019 175 I CA -0.241 61.040 61.300 -0.033 0.000 1.351 175 I CB 0.431 38.416 38.000 -0.025 0.000 1.412 175 I HN 0.878 nan 8.210 nan 0.000 0.513 176 G N 5.910 114.688 108.800 -0.037 0.000 2.578 176 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.313 176 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.313 176 G C -0.088 174.776 174.900 -0.059 0.000 1.324 176 G CA 0.424 45.499 45.100 -0.041 0.000 0.955 176 G HN 0.899 nan 8.290 nan 0.000 0.541 177 R N -0.445 120.014 120.500 -0.067 0.000 2.532 177 R HA 0.786 5.126 4.340 -0.001 0.000 0.295 177 R C 0.290 176.492 176.300 -0.164 0.000 0.968 177 R CA 0.102 56.143 56.100 -0.097 0.000 0.916 177 R CB 1.306 31.565 30.300 -0.069 0.000 1.124 177 R HN 1.550 nan 8.270 nan 0.000 0.463 178 A N 2.612 125.274 122.820 -0.263 0.000 2.511 178 A HA 0.181 4.501 4.320 -0.001 0.000 0.242 178 A C -0.138 177.126 177.584 -0.533 0.000 1.069 178 A CA 0.273 51.986 52.037 -0.540 0.000 0.763 178 A CB -0.547 17.987 19.000 -0.777 0.000 1.001 178 A HN 1.034 nan 8.150 nan 0.000 0.498 179 H N -0.706 118.234 119.070 -0.217 0.000 3.428 179 H HA -0.134 4.422 4.556 -0.001 0.000 0.204 179 H C 0.041 175.299 175.328 -0.117 0.000 1.078 179 H CA 1.073 56.974 56.048 -0.245 0.000 1.183 179 H CB -1.605 27.789 29.762 -0.614 0.000 1.132 179 H HN 0.888 nan 8.280 nan 0.000 0.323 180 D N 0.926 121.315 120.400 -0.018 0.000 2.325 180 D HA 0.406 5.046 4.640 -0.001 0.000 0.251 180 D C 1.303 177.611 176.300 0.014 0.000 1.196 180 D CA 0.678 54.693 54.000 0.025 0.000 0.866 180 D CB 1.081 41.886 40.800 0.009 0.000 1.101 180 D HN 0.277 nan 8.370 nan 0.000 0.476 181 A N 4.768 127.618 122.820 0.050 0.000 1.892 181 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 181 A C 1.941 179.524 177.584 -0.001 0.000 1.188 181 A CA 1.776 53.834 52.037 0.034 0.000 0.631 181 A CB -0.465 18.579 19.000 0.073 0.000 0.822 181 A HN 0.677 nan 8.150 nan 0.000 0.447 182 M N 0.110 119.702 119.600 -0.013 0.000 2.117 182 M HA -0.116 4.363 4.480 -0.001 0.000 0.262 182 M C 1.202 177.489 176.300 -0.022 0.000 1.065 182 M CA 2.213 57.498 55.300 -0.025 0.000 1.114 182 M CB -0.791 31.777 32.600 -0.053 0.000 1.361 182 M HN 0.354 nan 8.290 nan 0.000 0.408 183 D N 0.576 120.959 120.400 -0.028 0.000 2.097 183 D HA -0.169 4.470 4.640 -0.001 0.000 0.195 183 D C 1.654 177.925 176.300 -0.049 0.000 0.989 183 D CA 1.624 55.601 54.000 -0.038 0.000 0.827 183 D CB -0.540 40.230 40.800 -0.050 0.000 0.966 183 D HN 0.391 nan 8.370 nan 0.000 0.456 184 D N -0.068 120.296 120.400 -0.060 0.000 2.133 184 D HA -0.172 4.468 4.640 -0.001 0.000 0.192 184 D C 2.278 178.555 176.300 -0.039 0.000 1.001 184 D CA 0.789 54.751 54.000 -0.064 0.000 0.844 184 D CB -0.717 40.051 40.800 -0.054 0.000 0.944 184 D HN 0.225 nan 8.370 nan 0.000 0.447 185 C N 0.269 119.556 119.300 -0.022 0.000 2.393 185 C HA -0.149 4.310 4.460 -0.001 0.000 0.276 185 C C 2.977 177.969 174.990 0.002 0.000 1.215 185 C CA 0.407 59.424 59.018 -0.001 0.000 1.743 185 C CB -1.193 26.557 27.740 0.017 0.000 2.044 185 C HN 0.374 nan 8.230 nan 0.000 0.464 186 L N 0.863 122.084 121.223 -0.002 0.000 2.079 186 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 186 L C 2.464 179.327 176.870 -0.012 0.000 1.081 186 L CA 1.405 56.246 54.840 0.001 0.000 0.752 186 L CB -0.782 41.276 42.059 -0.002 0.000 0.896 186 L HN 0.501 nan 8.230 nan 0.000 0.433 187 N N 0.429 119.113 118.700 -0.028 0.000 2.039 187 N HA -0.166 4.573 4.740 -0.001 0.000 0.193 187 N C 1.981 177.468 175.510 -0.038 0.000 1.044 187 N CA 1.612 54.641 53.050 -0.036 0.000 0.847 187 N CB -0.224 38.231 38.487 -0.053 0.000 1.030 187 N HN 0.292 nan 8.380 nan 0.000 0.422 188 I N 1.810 122.358 120.570 -0.035 0.000 2.151 188 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 188 I C 2.567 178.651 176.117 -0.055 0.000 1.080 188 I CA 1.237 62.516 61.300 -0.036 0.000 1.339 188 I CB -0.425 37.565 38.000 -0.016 0.000 1.039 188 I HN 0.089 nan 8.210 nan 0.000 0.409 189 A N 0.411 123.208 122.820 -0.038 0.000 1.873 189 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 189 A C 2.393 179.926 177.584 -0.084 0.000 1.193 189 A CA 2.830 54.835 52.037 -0.053 0.000 0.629 189 A CB -1.315 17.696 19.000 0.018 0.000 0.826 189 A HN 0.447 nan 8.150 nan 0.000 0.447 190 T N 0.160 114.685 114.554 -0.048 0.000 2.788 190 T HA -0.074 4.276 4.350 -0.001 0.000 0.268 190 T C 1.774 176.413 174.700 -0.101 0.000 1.044 190 T CA 1.469 63.538 62.100 -0.052 0.000 1.139 190 T CB -0.431 68.423 68.868 -0.024 0.000 0.867 190 T HN 0.432 nan 8.240 nan 0.000 0.454 191 I N 0.787 121.293 120.570 -0.106 0.000 2.179 191 I HA -0.146 4.024 4.170 -0.001 0.000 0.242 191 I C 2.316 178.295 176.117 -0.230 0.000 1.088 191 I CA 0.874 62.080 61.300 -0.157 0.000 1.357 191 I CB -0.429 37.519 38.000 -0.088 0.000 1.051 191 I HN 0.165 nan 8.210 nan 0.000 0.409 192 L N 0.774 121.878 121.223 -0.198 0.000 1.989 192 L HA -0.288 4.052 4.340 -0.001 0.000 0.211 192 L C 2.591 179.285 176.870 -0.294 0.000 1.071 192 L CA 2.076 56.768 54.840 -0.247 0.000 0.749 192 L CB -0.881 40.993 42.059 -0.307 0.000 0.890 192 L HN 0.292 nan 8.230 nan 0.000 0.431 193 Q N -0.642 118.971 119.800 -0.313 0.000 2.096 193 Q HA -0.338 4.002 4.340 -0.001 0.000 0.208 193 Q C 2.390 178.325 176.000 -0.109 0.000 0.993 193 Q CA 2.414 58.111 55.803 -0.175 0.000 0.862 193 Q CB -0.248 28.469 28.738 -0.034 0.000 0.915 193 Q HN 0.518 nan 8.270 nan 0.000 0.416 194 R N 0.196 120.597 120.500 -0.166 0.000 2.070 194 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 194 R C 2.204 178.358 176.300 -0.243 0.000 1.138 194 R CA 2.173 58.157 56.100 -0.194 0.000 0.936 194 R CB -0.653 29.486 30.300 -0.269 0.000 0.839 194 R HN 0.406 nan 8.270 nan 0.000 0.429 195 M N -0.232 119.140 119.600 -0.380 0.000 2.124 195 M HA -0.275 4.205 4.480 -0.001 0.000 0.253 195 M C 2.156 178.400 176.300 -0.094 0.000 1.077 195 M CA 2.171 57.321 55.300 -0.250 0.000 1.085 195 M CB -0.355 32.135 32.600 -0.183 0.000 1.320 195 M HN 0.263 nan 8.290 nan 0.000 0.404 196 I N -0.046 120.476 120.570 -0.080 0.000 2.202 196 I HA -0.329 3.840 4.170 -0.001 0.000 0.242 196 I C 1.896 178.026 176.117 0.021 0.000 1.091 196 I CA 1.119 62.413 61.300 -0.009 0.000 1.368 196 I CB -0.562 37.465 38.000 0.044 0.000 1.058 196 I HN 0.339 nan 8.210 nan 0.000 0.410 197 N N 0.545 119.256 118.700 0.019 0.000 2.348 197 N HA -0.148 4.592 4.740 -0.001 0.000 0.185 197 N C 1.476 177.008 175.510 0.038 0.000 1.019 197 N CA 1.244 54.316 53.050 0.037 0.000 0.880 197 N CB -0.146 38.359 38.487 0.030 0.000 0.965 197 N HN 0.429 nan 8.380 nan 0.000 0.437 198 M N -1.096 118.521 119.600 0.028 0.000 2.428 198 M HA 0.176 4.655 4.480 -0.001 0.000 0.239 198 M C 0.809 177.132 176.300 0.038 0.000 1.121 198 M CA 0.165 55.499 55.300 0.057 0.000 1.019 198 M CB 0.542 33.211 32.600 0.115 0.000 1.485 198 M HN 0.182 nan 8.290 nan 0.000 0.484 199 G N 1.028 109.831 108.800 0.005 0.000 2.159 199 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.227 199 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.227 199 G C 0.202 174.986 174.900 -0.195 0.000 0.986 199 G CA 0.001 45.068 45.100 -0.054 0.000 0.651 199 G HN 0.665 nan 8.290 nan 0.000 0.523 200 A N 0.148 122.892 122.820 -0.127 0.000 2.462 200 A HA 0.567 4.886 4.320 -0.001 0.000 0.243 200 A C 0.647 178.086 177.584 -0.242 0.000 1.076 200 A CA 0.790 52.743 52.037 -0.139 0.000 0.773 200 A CB 0.374 19.348 19.000 -0.045 0.000 1.010 200 A HN 0.585 nan 8.150 nan 0.000 0.493 201 K N 2.652 122.918 120.400 -0.223 0.000 2.284 201 K HA 0.432 4.752 4.320 -0.001 0.000 0.287 201 K C -1.277 175.324 176.600 0.001 0.000 1.081 201 K CA -0.248 55.971 56.287 -0.115 0.000 0.910 201 K CB 0.421 32.906 32.500 -0.024 0.000 1.088 201 K HN 0.411 nan 8.250 nan 0.000 0.478 202 V N 4.385 124.331 119.914 0.053 0.000 2.328 202 V HA 0.300 4.419 4.120 -0.001 0.000 0.278 202 V C 0.062 176.229 176.094 0.122 0.000 1.021 202 V CA -0.415 61.925 62.300 0.067 0.000 0.838 202 V CB 1.121 32.977 31.823 0.055 0.000 0.999 202 V HN 0.893 nan 8.190 nan 0.000 0.447 203 T N 2.893 117.496 114.554 0.082 0.000 2.762 203 T HA 0.471 4.821 4.350 -0.001 0.000 0.301 203 T C -0.783 173.871 174.700 -0.077 0.000 1.299 203 T CA -0.198 61.954 62.100 0.087 0.000 1.005 203 T CB 1.937 70.853 68.868 0.080 0.000 1.377 203 T HN 0.775 nan 8.240 nan 0.000 0.504 204 V N 3.466 123.187 119.914 -0.323 0.000 2.673 204 V HA 0.423 4.542 4.120 -0.001 0.000 0.303 204 V C 0.491 176.414 176.094 -0.285 0.000 1.046 204 V CA 0.616 62.669 62.300 -0.413 0.000 1.126 204 V CB 0.517 31.989 31.823 -0.585 0.000 0.934 204 V HN 0.980 nan 8.190 nan 0.000 0.487 205 N N 2.241 120.829 118.700 -0.188 0.000 2.118 205 N HA 0.241 4.980 4.740 -0.001 0.000 0.226 205 N C -0.135 175.289 175.510 -0.143 0.000 1.305 205 N CA -0.194 52.790 53.050 -0.109 0.000 0.890 205 N CB 0.466 38.914 38.487 -0.064 0.000 1.118 205 N HN 0.824 nan 8.380 nan 0.000 0.511 206 E N 0.625 120.646 120.200 -0.297 0.000 2.275 206 E HA 0.527 4.876 4.350 -0.001 0.000 0.270 206 E C -1.329 175.036 176.600 -0.392 0.000 0.882 206 E CA -0.626 55.534 56.400 -0.401 0.000 0.758 206 E CB 2.382 31.690 29.700 -0.652 0.000 1.195 206 E HN 0.071 nan 8.360 nan 0.000 0.419 207 L N 2.837 123.990 121.223 -0.116 0.000 2.388 207 L HA 0.527 4.866 4.340 -0.001 0.000 0.264 207 L C -0.757 176.192 176.870 0.132 0.000 0.998 207 L CA -0.870 53.994 54.840 0.041 0.000 0.817 207 L CB 1.601 43.722 42.059 0.103 0.000 1.338 207 L HN 0.326 nan 8.230 nan 0.000 0.414 208 L N 1.747 123.095 121.223 0.209 0.000 2.276 208 L HA 0.555 4.895 4.340 -0.001 0.000 0.286 208 L C -0.063 176.895 176.870 0.147 0.000 1.061 208 L CA -0.009 54.962 54.840 0.219 0.000 0.807 208 L CB 1.452 43.675 42.059 0.272 0.000 1.177 208 L HN 0.621 nan 8.230 nan 0.000 0.429 209 T N 0.725 115.348 114.554 0.115 0.000 2.924 209 T HA 0.176 4.525 4.350 -0.001 0.000 0.291 209 T C 0.840 175.530 174.700 -0.016 0.000 1.045 209 T CA -0.649 61.494 62.100 0.071 0.000 1.015 209 T CB 1.498 70.423 68.868 0.095 0.000 1.103 209 T HN 0.819 nan 8.240 nan 0.000 0.496 210 C N -0.214 119.049 119.300 -0.062 0.000 2.539 210 C HA 0.555 5.015 4.460 -0.001 0.000 0.268 210 C C 1.019 175.834 174.990 -0.290 0.000 1.395 210 C CA -1.003 57.929 59.018 -0.143 0.000 1.757 210 C CB -1.640 26.046 27.740 -0.091 0.000 1.851 210 C HN 0.726 nan 8.230 nan 0.000 0.545 211 C N 0.537 119.566 119.300 -0.452 0.000 3.239 211 C HA 0.755 5.215 4.460 -0.001 0.000 0.329 211 C C -1.081 173.440 174.990 -0.781 0.000 1.252 211 C CA 0.572 59.146 59.018 -0.739 0.000 1.323 211 C CB 1.048 28.062 27.740 -1.210 0.000 1.663 211 C HN 0.934 nan 8.230 nan 0.000 0.487 212 A N 2.480 124.887 122.820 -0.689 0.000 2.513 212 A HA 0.603 4.923 4.320 -0.001 0.000 0.296 212 A C 0.520 177.781 177.584 -0.538 0.000 1.052 212 A CA 0.414 52.090 52.037 -0.601 0.000 0.714 212 A CB 1.061 19.514 19.000 -0.912 0.000 1.279 212 A HN 1.900 nan 8.150 nan 0.000 0.397 213 S N 1.897 117.477 115.700 -0.201 0.000 2.387 213 S HA -0.206 4.264 4.470 -0.001 0.000 0.230 213 S C 1.750 176.303 174.600 -0.078 0.000 1.035 213 S CA 1.852 60.008 58.200 -0.074 0.000 1.014 213 S CB -0.808 62.432 63.200 0.066 0.000 0.836 213 S HN 1.308 nan 8.310 nan 0.000 0.466 214 W N 1.607 122.913 121.300 0.010 0.000 2.421 214 W HA 0.097 4.757 4.660 -0.001 0.000 0.270 214 W C 1.848 178.355 176.519 -0.019 0.000 1.233 214 W CA 0.605 57.947 57.345 -0.006 0.000 1.226 214 W CB -0.768 28.686 29.460 -0.009 0.000 1.121 214 W HN 0.267 nan 8.180 nan 0.000 0.579 215 R N 0.906 121.105 120.500 -0.502 0.000 2.280 215 R HA 0.004 4.343 4.340 -0.001 0.000 0.207 215 R C 2.470 178.672 176.300 -0.163 0.000 1.043 215 R CA 0.743 56.632 56.100 -0.351 0.000 1.006 215 R CB -0.155 29.788 30.300 -0.594 0.000 0.885 215 R HN 0.129 nan 8.270 nan 0.000 0.467 216 R N -0.257 120.166 120.500 -0.129 0.000 2.115 216 R HA -0.114 4.226 4.340 -0.001 0.000 0.230 216 R C 0.739 177.021 176.300 -0.031 0.000 1.111 216 R CA 0.709 56.764 56.100 -0.074 0.000 0.976 216 R CB -0.132 30.138 30.300 -0.050 0.000 0.870 216 R HN 0.047 nan 8.270 nan 0.000 0.445 217 Q N 1.822 121.629 119.800 0.010 0.000 2.296 217 Q HA 0.139 4.478 4.340 -0.001 0.000 0.262 217 Q C -2.404 173.605 176.000 0.015 0.000 0.981 217 Q CA -2.098 53.721 55.803 0.027 0.000 0.905 217 Q CB 1.060 29.838 28.738 0.067 0.000 1.186 217 Q HN -0.138 nan 8.270 nan 0.000 0.399 218 P HA 0.009 nan 4.420 nan 0.000 0.269 218 P C -1.203 176.096 177.300 -0.000 0.000 1.215 218 P CA -0.440 62.642 63.100 -0.030 0.000 0.780 218 P CB 0.452 32.127 31.700 -0.042 0.000 0.898 219 L N 4.028 125.244 121.223 -0.011 0.000 2.331 219 L HA 0.226 4.565 4.340 -0.001 0.000 0.278 219 L C -0.225 176.672 176.870 0.044 0.000 1.106 219 L CA -0.449 54.407 54.840 0.025 0.000 0.824 219 L CB 0.683 42.752 42.059 0.015 0.000 1.142 219 L HN 0.130 nan 8.230 nan 0.000 0.443 220 V N 7.473 127.422 119.914 0.058 0.000 2.403 220 V HA 0.040 4.160 4.120 -0.001 0.000 0.265 220 V C -0.552 175.616 176.094 0.124 0.000 1.034 220 V CA -0.248 62.099 62.300 0.078 0.000 1.036 220 V CB -0.363 31.491 31.823 0.052 0.000 1.032 220 V HN 0.732 nan 8.190 nan 0.000 0.478 221 Y N 7.062 127.360 120.300 -0.003 0.000 2.537 221 Y HA 0.271 4.820 4.550 -0.001 0.000 0.339 221 Y C 0.523 176.457 175.900 0.056 0.000 1.066 221 Y CA -0.378 57.728 58.100 0.010 0.000 1.357 221 Y CB 0.248 38.716 38.460 0.013 0.000 1.175 221 Y HN 0.889 nan 8.280 nan 0.000 0.525 222 N N 5.097 123.674 118.700 -0.206 0.000 2.406 222 N HA 0.055 4.794 4.740 -0.001 0.000 0.251 222 N C 0.801 176.053 175.510 -0.430 0.000 1.069 222 N CA -0.169 52.750 53.050 -0.219 0.000 0.947 222 N CB 0.952 39.409 38.487 -0.049 0.000 1.111 222 N HN 0.738 nan 8.380 nan 0.000 0.497 223 K N 2.384 122.547 120.400 -0.394 0.000 2.280 223 K HA -0.035 4.285 4.320 -0.001 0.000 0.202 223 K C -0.063 176.430 176.600 -0.179 0.000 1.047 223 K CA 1.257 57.329 56.287 -0.358 0.000 0.942 223 K CB 0.268 32.686 32.500 -0.136 0.000 0.739 223 K HN 0.506 nan 8.250 nan 0.000 0.457 224 E N 0.495 120.622 120.200 -0.122 0.000 2.423 224 E HA -0.033 4.316 4.350 -0.001 0.000 0.198 224 E C 0.807 177.351 176.600 -0.093 0.000 1.038 224 E CA -0.192 56.136 56.400 -0.121 0.000 1.011 224 E CB -0.194 29.462 29.700 -0.073 0.000 1.118 224 E HN 0.512 nan 8.360 nan 0.000 0.451 225 W N 0.891 122.124 121.300 -0.111 0.000 2.350 225 W HA -0.106 4.553 4.660 -0.001 0.000 0.289 225 W C 0.963 177.483 176.519 0.002 0.000 1.215 225 W CA 0.228 57.542 57.345 -0.051 0.000 1.236 225 W CB -0.745 28.691 29.460 -0.039 0.000 1.130 225 W HN 0.019 nan 8.180 nan 0.000 0.541 226 R N 1.299 121.359 120.500 -0.733 0.000 2.328 226 R HA -0.068 4.271 4.340 -0.001 0.000 0.207 226 R C 1.593 177.742 176.300 -0.252 0.000 1.056 226 R CA 1.436 57.081 56.100 -0.759 0.000 1.016 226 R CB -0.273 29.465 30.300 -0.938 0.000 0.872 226 R HN 0.214 nan 8.270 nan 0.000 0.471 227 S N -1.402 114.216 115.700 -0.136 0.000 2.754 227 S HA 0.143 4.612 4.470 -0.001 0.000 0.247 227 S C 0.078 174.689 174.600 0.018 0.000 1.031 227 S CA -0.680 57.487 58.200 -0.055 0.000 1.014 227 S CB 1.004 64.161 63.200 -0.071 0.000 0.918 227 S HN 0.035 nan 8.310 nan 0.000 0.519 228 S N 0.382 116.127 115.700 0.075 0.000 2.733 228 S HA 0.529 4.998 4.470 -0.001 0.000 0.294 228 S C 0.098 174.811 174.600 0.188 0.000 1.149 228 S CA -0.693 57.580 58.200 0.122 0.000 1.034 228 S CB 0.598 63.858 63.200 0.100 0.000 1.015 228 S HN 0.198 nan 8.310 nan 0.000 0.486 229 F N 4.934 124.919 119.950 0.059 0.000 2.161 229 F HA -0.081 4.445 4.527 -0.001 0.000 0.300 229 F C 1.940 177.805 175.800 0.109 0.000 1.089 229 F CA 2.033 60.076 58.000 0.071 0.000 1.282 229 F CB -0.162 38.843 39.000 0.010 0.000 1.010 229 F HN 0.673 nan 8.300 nan 0.000 0.485 230 M N -0.632 119.070 119.600 0.169 0.000 2.156 230 M HA -0.195 4.284 4.480 -0.001 0.000 0.264 230 M C 1.721 178.055 176.300 0.057 0.000 1.067 230 M CA 1.661 57.015 55.300 0.090 0.000 1.131 230 M CB -0.554 32.106 32.600 0.101 0.000 1.368 230 M HN 0.033 nan 8.290 nan 0.000 0.416 231 D N 0.508 120.968 120.400 0.100 0.000 2.224 231 D HA -0.020 4.619 4.640 -0.001 0.000 0.205 231 D C 1.955 178.348 176.300 0.155 0.000 0.965 231 D CA 1.125 55.196 54.000 0.119 0.000 0.852 231 D CB 0.049 40.941 40.800 0.155 0.000 0.947 231 D HN 0.303 nan 8.370 nan 0.000 0.494 232 A N 1.447 124.400 122.820 0.220 0.000 1.877 232 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 232 A C 2.411 180.116 177.584 0.202 0.000 1.186 232 A CA 2.033 54.240 52.037 0.284 0.000 0.620 232 A CB -1.185 18.014 19.000 0.332 0.000 0.822 232 A HN 0.281 nan 8.150 nan 0.000 0.443 233 G N 0.300 109.150 108.800 0.083 0.000 2.529 233 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.219 233 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.219 233 G C 1.592 176.625 174.900 0.222 0.000 1.177 233 G CA 1.361 46.554 45.100 0.155 0.000 0.773 233 G HN 0.449 nan 8.290 nan 0.000 0.573 234 K N 0.317 120.774 120.400 0.095 0.000 2.074 234 K HA -0.075 4.244 4.320 -0.001 0.000 0.209 234 K C 2.411 179.044 176.600 0.055 0.000 1.048 234 K CA 0.861 57.188 56.287 0.067 0.000 0.926 234 K CB -0.606 31.906 32.500 0.020 0.000 0.713 234 K HN 0.321 nan 8.250 nan 0.000 0.444 235 I N 0.223 120.753 120.570 -0.066 0.000 2.163 235 I HA -0.204 3.965 4.170 -0.001 0.000 0.240 235 I C 2.346 178.438 176.117 -0.042 0.000 1.081 235 I CA 1.088 62.245 61.300 -0.238 0.000 1.353 235 I CB -1.111 36.441 38.000 -0.747 0.000 1.054 235 I HN -0.059 nan 8.210 nan 0.000 0.407 236 F N 1.715 121.677 119.950 0.021 0.000 2.115 236 F HA -0.253 4.274 4.527 -0.001 0.000 0.300 236 F C 2.595 178.517 175.800 0.203 0.000 1.092 236 F CA 1.702 59.728 58.000 0.045 0.000 1.245 236 F CB -0.652 38.253 39.000 -0.157 0.000 0.995 236 F HN 0.218 nan 8.300 nan 0.000 0.481 237 E N -0.766 119.768 120.200 0.556 0.000 2.204 237 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 237 E C 2.213 178.997 176.600 0.306 0.000 0.990 237 E CA 0.711 57.437 56.400 0.544 0.000 0.821 237 E CB 0.045 30.019 29.700 0.457 0.000 0.750 237 E HN 0.196 nan 8.360 nan 0.000 0.477 238 R N -0.143 120.449 120.500 0.153 0.000 2.140 238 R HA 0.033 4.373 4.340 -0.001 0.000 0.213 238 R C 2.249 178.533 176.300 -0.027 0.000 1.059 238 R CA 0.437 56.544 56.100 0.012 0.000 1.000 238 R CB -0.614 29.619 30.300 -0.112 0.000 0.910 238 R HN 0.102 nan 8.270 nan 0.000 0.455 239 V N 1.738 121.627 119.914 -0.042 0.000 2.283 239 V HA -0.057 4.062 4.120 -0.001 0.000 0.243 239 V C 1.406 177.392 176.094 -0.181 0.000 1.039 239 V CA 0.812 63.025 62.300 -0.146 0.000 1.016 239 V CB -0.336 31.392 31.823 -0.159 0.000 0.650 239 V HN 0.094 nan 8.190 nan 0.000 0.449 240 L N 1.276 122.446 121.223 -0.088 0.000 2.490 240 L HA 0.061 4.400 4.340 -0.001 0.000 0.274 240 L C -1.238 175.506 176.870 -0.210 0.000 1.201 240 L CA -0.951 53.808 54.840 -0.134 0.000 0.869 240 L CB -0.125 41.919 42.059 -0.026 0.000 1.123 240 L HN 0.129 nan 8.230 nan 0.000 0.484 241 P HA -0.087 nan 4.420 nan 0.000 0.215 241 P C 0.066 177.117 177.300 -0.414 0.000 1.157 241 P CA 1.103 63.729 63.100 -0.790 0.000 0.863 241 P CB 0.221 31.707 31.700 -0.356 0.000 0.787 242 L N -0.954 120.195 121.223 -0.125 0.000 2.357 242 L HA 0.339 4.679 4.340 -0.001 0.000 0.273 242 L C 0.105 177.080 176.870 0.174 0.000 1.080 242 L CA -0.714 54.131 54.840 0.009 0.000 0.803 242 L CB 1.341 43.448 42.059 0.079 0.000 1.174 242 L HN -0.274 nan 8.230 nan 0.000 0.443 243 V N 2.336 122.339 119.914 0.149 0.000 2.769 243 V HA 0.351 4.470 4.120 -0.001 0.000 0.312 243 V C -0.107 176.092 176.094 0.176 0.000 1.061 243 V CA -0.733 61.683 62.300 0.193 0.000 0.931 243 V CB 2.779 34.622 31.823 0.034 0.000 1.010 243 V HN 0.388 nan 8.190 nan 0.000 0.433 244 V N 3.573 123.533 119.914 0.077 0.000 2.508 244 V HA 0.343 4.463 4.120 -0.001 0.000 0.281 244 V C 0.381 176.537 176.094 0.103 0.000 1.041 244 V CA 0.190 62.520 62.300 0.049 0.000 1.016 244 V CB 1.184 32.935 31.823 -0.121 0.000 0.984 244 V HN 1.017 nan 8.190 nan 0.000 0.478 245 T N 3.304 117.917 114.554 0.099 0.000 2.863 245 T HA 0.578 4.928 4.350 -0.001 0.000 0.285 245 T C 0.106 174.836 174.700 0.049 0.000 1.009 245 T CA -0.582 61.582 62.100 0.107 0.000 0.989 245 T CB 1.770 70.717 68.868 0.132 0.000 1.004 245 T HN 0.850 nan 8.240 nan 0.000 0.455 246 T N -0.062 114.517 114.554 0.042 0.000 2.944 246 T HA 0.814 5.164 4.350 -0.001 0.000 0.284 246 T C -0.366 174.358 174.700 0.040 0.000 1.010 246 T CA -0.881 61.227 62.100 0.013 0.000 1.025 246 T CB 1.105 69.972 68.868 0.000 0.000 1.079 246 T HN 0.665 nan 8.240 nan 0.000 0.516 247 I N 0.385 120.978 120.570 0.039 0.000 2.644 247 I HA 0.417 4.586 4.170 -0.001 0.000 0.291 247 I C -0.482 175.676 176.117 0.067 0.000 1.180 247 I CA -1.144 60.200 61.300 0.074 0.000 1.040 247 I CB 1.964 40.044 38.000 0.133 0.000 1.255 247 I HN 0.725 nan 8.210 nan 0.000 0.422 248 R N 4.974 125.514 120.500 0.068 0.000 2.643 248 R HA 0.305 4.644 4.340 -0.001 0.000 0.270 248 R C 1.113 177.465 176.300 0.088 0.000 1.061 248 R CA 0.382 56.517 56.100 0.058 0.000 1.107 248 R CB 0.633 30.962 30.300 0.047 0.000 0.999 248 R HN 0.807 nan 8.270 nan 0.000 0.460 249 A N 2.710 125.573 122.820 0.072 0.000 1.948 249 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 249 A C 2.195 179.854 177.584 0.125 0.000 1.177 249 A CA 1.982 54.077 52.037 0.097 0.000 0.636 249 A CB -1.015 18.028 19.000 0.072 0.000 0.815 249 A HN 0.936 nan 8.150 nan 0.000 0.449 250 G N -0.896 107.959 108.800 0.092 0.000 2.470 250 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.220 250 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.220 250 G C 1.023 175.973 174.900 0.084 0.000 1.121 250 G CA 1.178 46.326 45.100 0.080 0.000 0.766 250 G HN 0.526 nan 8.290 nan 0.000 0.553 251 D N -0.779 119.683 120.400 0.105 0.000 2.338 251 D HA 0.063 4.703 4.640 -0.001 0.000 0.208 251 D C 0.583 176.947 176.300 0.107 0.000 0.997 251 D CA -0.500 53.553 54.000 0.088 0.000 0.880 251 D CB 0.067 40.914 40.800 0.077 0.000 0.980 251 D HN 0.249 nan 8.370 nan 0.000 0.509 252 F N 3.066 123.038 119.950 0.038 0.000 2.572 252 F HA 0.133 4.659 4.527 -0.001 0.000 0.370 252 F C 0.393 176.214 175.800 0.034 0.000 1.103 252 F CA 0.044 58.075 58.000 0.051 0.000 1.286 252 F CB 0.436 39.483 39.000 0.078 0.000 1.105 252 F HN -0.373 nan 8.300 nan 0.000 0.583 253 R N 6.922 126.871 120.500 -0.918 0.000 2.686 253 R HA 0.281 4.620 4.340 -0.001 0.000 0.286 253 R C 0.780 176.454 176.300 -1.044 0.000 0.969 253 R CA -0.810 54.885 56.100 -0.674 0.000 0.898 253 R CB 1.587 31.697 30.300 -0.318 0.000 1.183 253 R HN 0.863 nan 8.270 nan 0.000 0.456 254 L N 1.623 122.510 121.223 -0.559 0.000 2.081 254 L HA -0.224 4.115 4.340 -0.001 0.000 0.212 254 L C 2.055 178.838 176.870 -0.146 0.000 1.080 254 L CA 1.624 56.292 54.840 -0.288 0.000 0.754 254 L CB -0.080 41.897 42.059 -0.136 0.000 0.893 254 L HN 0.639 nan 8.230 nan 0.000 0.433 255 E N -0.033 120.079 120.200 -0.146 0.000 2.485 255 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 255 E C 1.697 178.289 176.600 -0.013 0.000 1.098 255 E CA 0.389 56.771 56.400 -0.029 0.000 0.878 255 E CB -0.111 29.573 29.700 -0.027 0.000 0.939 255 E HN 0.558 nan 8.360 nan 0.000 0.503 256 M N -0.034 119.508 119.600 -0.097 0.000 2.394 256 M HA -0.027 4.452 4.480 -0.001 0.000 0.264 256 M C 0.511 176.885 176.300 0.123 0.000 1.073 256 M CA 0.310 55.598 55.300 -0.021 0.000 1.111 256 M CB -0.406 32.133 32.600 -0.101 0.000 1.401 256 M HN 0.066 nan 8.290 nan 0.000 0.448 257 Y N 1.614 121.968 120.300 0.092 0.000 2.904 257 Y HA 0.065 4.615 4.550 -0.001 0.000 0.336 257 Y C 1.289 177.256 175.900 0.112 0.000 1.263 257 Y CA 1.195 59.390 58.100 0.160 0.000 1.547 257 Y CB 0.277 38.844 38.460 0.178 0.000 1.272 257 Y HN 0.482 nan 8.280 nan 0.000 0.596 258 G N 3.352 111.801 108.800 -0.585 0.000 2.180 258 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.263 258 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.263 258 G C -0.653 174.196 174.900 -0.084 0.000 0.989 258 G CA 0.392 45.297 45.100 -0.325 0.000 0.692 258 G HN 0.811 nan 8.290 nan 0.000 0.526 259 V N 0.502 120.396 119.914 -0.032 0.000 2.443 259 V HA 0.445 4.565 4.120 -0.001 0.000 0.293 259 V C 0.926 177.036 176.094 0.028 0.000 1.021 259 V CA -0.747 61.559 62.300 0.010 0.000 0.848 259 V CB 1.483 33.321 31.823 0.025 0.000 0.998 259 V HN 0.637 nan 8.190 nan 0.000 0.424 260 C N 5.777 125.099 119.300 0.036 0.000 2.633 260 C HA 0.212 4.672 4.460 -0.001 0.000 0.415 260 C C 2.085 177.124 174.990 0.082 0.000 1.393 260 C CA -0.025 59.032 59.018 0.065 0.000 1.700 260 C CB 0.035 27.819 27.740 0.073 0.000 2.541 260 C HN 1.019 nan 8.230 nan 0.000 0.603 261 R N 3.479 124.041 120.500 0.103 0.000 2.115 261 R HA -0.077 4.262 4.340 -0.001 0.000 0.230 261 R C 1.542 177.899 176.300 0.095 0.000 1.111 261 R CA 2.109 58.266 56.100 0.095 0.000 0.976 261 R CB -0.749 29.618 30.300 0.112 0.000 0.870 261 R HN 0.940 nan 8.270 nan 0.000 0.445 262 Y N -0.826 119.485 120.300 0.019 0.000 2.177 262 Y HA -0.118 4.431 4.550 -0.001 0.000 0.291 262 Y C 2.394 178.295 175.900 0.002 0.000 1.117 262 Y CA 1.745 59.849 58.100 0.006 0.000 1.114 262 Y CB -0.203 38.253 38.460 -0.007 0.000 1.017 262 Y HN 0.292 nan 8.280 nan 0.000 0.505 263 C N -0.658 118.803 119.300 0.269 0.000 2.634 263 C HA 0.379 4.839 4.460 -0.001 0.000 0.268 263 C C 1.353 176.384 174.990 0.068 0.000 1.322 263 C CA 0.081 59.207 59.018 0.179 0.000 1.737 263 C CB -0.072 27.776 27.740 0.181 0.000 1.976 263 C HN 0.648 nan 8.230 nan 0.000 0.547 264 R N -0.245 120.288 120.500 0.055 0.000 3.922 264 R HA -0.118 4.222 4.340 -0.001 0.000 0.447 264 R C -0.193 176.125 176.300 0.030 0.000 1.035 264 R CA 1.411 57.529 56.100 0.029 0.000 1.289 264 R CB -2.118 28.186 30.300 0.006 0.000 1.906 264 R HN 0.621 nan 8.270 nan 0.000 0.540 265 K N 1.094 121.517 120.400 0.038 0.000 2.180 265 K HA 0.376 4.696 4.320 -0.001 0.000 0.251 265 K C 1.139 177.755 176.600 0.026 0.000 1.014 265 K CA 0.518 56.824 56.287 0.031 0.000 0.913 265 K CB 0.365 32.884 32.500 0.032 0.000 1.008 265 K HN 0.188 nan 8.250 nan 0.000 0.490 266 G N 0.265 109.078 108.800 0.022 0.000 2.539 266 G HA2 0.224 4.183 3.960 -0.001 0.000 0.258 266 G HA3 0.224 4.183 3.960 -0.001 0.000 0.258 266 G C 0.506 175.411 174.900 0.008 0.000 1.202 266 G CA -0.627 44.482 45.100 0.015 0.000 0.851 266 G HN 0.486 nan 8.290 nan 0.000 0.556 267 M N 1.004 120.598 119.600 -0.011 0.000 2.633 267 M HA 0.047 4.526 4.480 -0.001 0.000 0.226 267 M C 1.479 177.772 176.300 -0.012 0.000 1.137 267 M CA 0.243 55.532 55.300 -0.019 0.000 1.020 267 M CB 0.083 32.650 32.600 -0.056 0.000 1.675 267 M HN 0.739 nan 8.290 nan 0.000 0.500 268 D N -0.052 120.349 120.400 0.002 0.000 2.183 268 D HA -0.065 4.575 4.640 -0.001 0.000 0.205 268 D C 1.687 177.995 176.300 0.013 0.000 0.962 268 D CA 0.994 55.001 54.000 0.010 0.000 0.849 268 D CB -0.331 40.481 40.800 0.021 0.000 0.978 268 D HN 0.224 nan 8.370 nan 0.000 0.488 269 V N 1.094 121.017 119.914 0.015 0.000 2.278 269 V HA -0.052 4.068 4.120 -0.001 0.000 0.238 269 V C 1.728 177.832 176.094 0.016 0.000 1.039 269 V CA 0.605 62.915 62.300 0.017 0.000 1.017 269 V CB -0.336 31.499 31.823 0.020 0.000 0.657 269 V HN 0.437 nan 8.190 nan 0.000 0.462 270 C N 1.629 120.939 119.300 0.018 0.000 2.596 270 C HA 0.438 4.897 4.460 -0.001 0.000 0.414 270 C C 1.719 176.714 174.990 0.010 0.000 1.396 270 C CA 0.695 59.723 59.018 0.017 0.000 1.698 270 C CB -0.819 26.937 27.740 0.026 0.000 2.572 270 C HN 1.003 nan 8.230 nan 0.000 0.604 271 G N 3.775 112.577 108.800 0.004 0.000 2.436 271 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.204 271 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.204 271 G C 1.097 176.002 174.900 0.008 0.000 1.026 271 G CA 0.729 45.830 45.100 0.001 0.000 0.658 271 G HN 1.516 nan 8.290 nan 0.000 0.499 272 T N -0.469 114.094 114.554 0.014 0.000 2.849 272 T HA 0.286 4.636 4.350 -0.001 0.000 0.270 272 T C 1.177 175.897 174.700 0.032 0.000 1.066 272 T CA 2.289 64.400 62.100 0.019 0.000 1.130 272 T CB -0.316 68.563 68.868 0.018 0.000 0.864 272 T HN 2.070 nan 8.240 nan 0.000 0.481 273 S N -0.922 114.801 115.700 0.039 0.000 2.556 273 S HA 0.400 4.870 4.470 -0.001 0.000 0.271 273 S C -0.991 173.661 174.600 0.087 0.000 1.135 273 S CA -1.096 57.146 58.200 0.071 0.000 0.858 273 S CB 1.034 64.275 63.200 0.069 0.000 1.114 273 S HN 0.500 nan 8.310 nan 0.000 0.468 274 H N 1.472 120.560 119.070 0.030 0.000 3.004 274 H HA 0.167 4.722 4.556 -0.001 0.000 0.316 274 H C 0.954 176.258 175.328 -0.040 0.000 1.014 274 H CA -0.087 55.957 56.048 -0.006 0.000 1.454 274 H CB 0.688 30.446 29.762 -0.007 0.000 1.472 274 H HN 0.511 nan 8.280 nan 0.000 0.571 275 Q N 3.215 123.150 119.800 0.226 0.000 2.408 275 Q HA -0.010 4.329 4.340 -0.001 0.000 0.205 275 Q C 0.177 176.226 176.000 0.081 0.000 0.919 275 Q CA 0.883 56.741 55.803 0.091 0.000 0.932 275 Q CB 0.764 29.480 28.738 -0.036 0.000 1.058 275 Q HN 0.777 nan 8.270 nan 0.000 0.517 276 Q N 0.114 120.056 119.800 0.238 0.000 2.227 276 Q HA 0.175 4.514 4.340 -0.001 0.000 0.332 276 Q C -0.870 174.863 176.000 -0.445 0.000 0.878 276 Q CA -0.142 55.621 55.803 -0.068 0.000 1.120 276 Q CB 1.130 29.826 28.738 -0.070 0.000 1.315 276 Q HN 0.005 nan 8.270 nan 0.000 0.414 277 T N 4.126 118.242 114.554 -0.729 0.000 2.765 277 T HA -0.016 4.333 4.350 -0.001 0.000 0.275 277 T C -2.123 172.027 174.700 -0.916 0.000 1.007 277 T CA -0.176 61.281 62.100 -1.071 0.000 1.175 277 T CB 0.165 68.540 68.868 -0.822 0.000 0.993 277 T HN 0.179 nan 8.240 nan 0.000 0.510 278 P HA 0.153 nan 4.420 nan 0.000 0.237 278 P C 0.784 177.521 177.300 -0.939 0.000 1.788 278 P CA -0.296 62.305 63.100 -0.832 0.000 1.061 278 P CB 0.040 31.255 31.700 -0.809 0.000 1.967 279 H N 1.781 120.551 119.070 -0.500 0.000 2.422 279 H HA -0.140 4.415 4.556 -0.001 0.000 0.298 279 H C 1.546 176.692 175.328 -0.304 0.000 1.098 279 H CA 1.858 57.699 56.048 -0.344 0.000 1.315 279 H CB -0.293 29.360 29.762 -0.181 0.000 1.382 279 H HN 0.469 nan 8.280 nan 0.000 0.523 280 D N 1.197 121.486 120.400 -0.186 0.000 2.133 280 D HA -0.178 4.461 4.640 -0.001 0.000 0.195 280 D C 2.132 178.274 176.300 -0.263 0.000 0.997 280 D CA 0.838 54.729 54.000 -0.182 0.000 0.840 280 D CB -0.719 39.982 40.800 -0.165 0.000 0.947 280 D HN 0.350 nan 8.370 nan 0.000 0.452 281 L N -0.876 120.095 121.223 -0.419 0.000 2.156 281 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 281 L C 1.860 178.563 176.870 -0.279 0.000 1.095 281 L CA 0.699 55.263 54.840 -0.461 0.000 0.770 281 L CB -0.408 41.303 42.059 -0.581 0.000 0.914 281 L HN -0.021 nan 8.230 nan 0.000 0.439 282 Y N 0.853 120.927 120.300 -0.377 0.000 2.462 282 Y HA 0.005 4.555 4.550 -0.001 0.000 0.293 282 Y C 2.059 177.911 175.900 -0.079 0.000 1.195 282 Y CA -0.348 57.492 58.100 -0.433 0.000 1.276 282 Y CB -0.716 37.249 38.460 -0.824 0.000 1.082 282 Y HN 0.302 nan 8.280 nan 0.000 0.514 283 K N -0.909 119.525 120.400 0.057 0.000 2.202 283 K HA -0.009 4.311 4.320 -0.001 0.000 0.201 283 K C 0.636 177.271 176.600 0.058 0.000 1.051 283 K CA 0.129 56.455 56.287 0.065 0.000 0.977 283 K CB -0.206 32.306 32.500 0.020 0.000 0.792 283 K HN -0.030 nan 8.250 nan 0.000 0.469 284 N N 2.774 121.487 118.700 0.023 0.000 2.411 284 N HA -0.101 4.639 4.740 -0.001 0.000 0.265 284 N C 0.080 175.637 175.510 0.079 0.000 1.266 284 N CA 0.540 53.612 53.050 0.036 0.000 0.889 284 N CB 1.039 39.529 38.487 0.006 0.000 1.069 284 N HN 0.367 nan 8.380 nan 0.000 0.476 285 E N 2.138 122.378 120.200 0.067 0.000 2.465 285 E HA 0.025 4.375 4.350 -0.001 0.000 0.209 285 E C -0.014 176.618 176.600 0.052 0.000 0.951 285 E CA 0.175 56.613 56.400 0.063 0.000 0.997 285 E CB 0.353 30.080 29.700 0.044 0.000 1.025 285 E HN 0.596 nan 8.360 nan 0.000 0.500 286 E N 0.657 120.889 120.200 0.054 0.000 2.489 286 E HA -0.005 4.345 4.350 -0.001 0.000 0.193 286 E C -0.365 176.277 176.600 0.070 0.000 1.057 286 E CA 0.352 56.782 56.400 0.049 0.000 0.866 286 E CB 0.382 30.107 29.700 0.042 0.000 0.916 286 E HN -0.021 nan 8.360 nan 0.000 0.500 287 D N 0.595 121.055 120.400 0.100 0.000 2.849 287 D HA 0.136 4.776 4.640 -0.001 0.000 0.314 287 D C -2.673 173.738 176.300 0.185 0.000 1.210 287 D CA -2.157 51.931 54.000 0.147 0.000 0.756 287 D CB 0.485 41.403 40.800 0.196 0.000 1.222 287 D HN -0.133 nan 8.370 nan 0.000 0.521 288 P HA 0.357 nan 4.420 nan 0.000 0.279 288 P C 0.067 177.518 177.300 0.253 0.000 1.252 288 P CA -0.523 62.697 63.100 0.199 0.000 0.811 288 P CB 1.275 33.040 31.700 0.109 0.000 1.035 289 I N 2.399 123.135 120.570 0.278 0.000 2.294 289 I HA 0.048 4.217 4.170 -0.001 0.000 0.295 289 I C 2.188 178.374 176.117 0.115 0.000 1.098 289 I CA -0.259 61.184 61.300 0.239 0.000 1.277 289 I CB -0.170 37.846 38.000 0.026 0.000 1.434 289 I HN 0.576 nan 8.210 nan 0.000 0.498 290 H N 7.576 126.714 119.070 0.115 0.000 2.289 290 H HA -0.263 4.292 4.556 -0.001 0.000 0.296 290 H C 1.971 177.340 175.328 0.068 0.000 1.091 290 H CA 2.777 58.866 56.048 0.068 0.000 1.274 290 H CB 0.073 29.892 29.762 0.094 0.000 1.364 290 H HN 0.712 nan 8.280 nan 0.000 0.490 291 F N 0.670 120.575 119.950 -0.074 0.000 2.216 291 F HA 0.062 4.589 4.527 -0.001 0.000 0.300 291 F C 2.589 178.465 175.800 0.127 0.000 1.085 291 F CA 0.922 58.864 58.000 -0.097 0.000 1.326 291 F CB -0.807 38.128 39.000 -0.110 0.000 1.027 291 F HN 0.156 nan 8.300 nan 0.000 0.497 292 A N 1.268 123.705 122.820 -0.638 0.000 1.898 292 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 292 A C 2.307 179.872 177.584 -0.032 0.000 1.181 292 A CA 1.405 53.335 52.037 -0.179 0.000 0.620 292 A CB -0.607 18.212 19.000 -0.302 0.000 0.819 292 A HN 0.288 nan 8.150 nan 0.000 0.442 293 K N -0.446 119.858 120.400 -0.160 0.000 2.026 293 K HA -0.035 4.285 4.320 -0.001 0.000 0.208 293 K C 1.859 178.319 176.600 -0.234 0.000 1.048 293 K CA 1.333 57.430 56.287 -0.317 0.000 0.929 293 K CB -0.609 31.696 32.500 -0.325 0.000 0.713 293 K HN 0.590 nan 8.250 nan 0.000 0.439 294 I N 0.678 121.114 120.570 -0.224 0.000 2.394 294 I HA -0.214 3.956 4.170 -0.001 0.000 0.251 294 I C 1.748 177.760 176.117 -0.175 0.000 1.136 294 I CA 0.931 62.111 61.300 -0.199 0.000 1.425 294 I CB 0.018 37.851 38.000 -0.277 0.000 1.079 294 I HN 0.033 nan 8.210 nan 0.000 0.425 295 A N -0.132 122.590 122.820 -0.163 0.000 2.218 295 A HA 0.271 4.591 4.320 -0.001 0.000 0.209 295 A C 1.680 179.010 177.584 -0.423 0.000 1.168 295 A CA 0.685 52.526 52.037 -0.326 0.000 0.804 295 A CB -0.493 18.262 19.000 -0.408 0.000 0.834 295 A HN 0.638 nan 8.150 nan 0.000 0.482 296 G N -2.042 106.579 108.800 -0.298 0.000 2.137 296 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.237 296 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.237 296 G C 0.485 175.248 174.900 -0.228 0.000 1.002 296 G CA 0.456 45.403 45.100 -0.254 0.000 0.702 296 G HN 0.544 nan 8.290 nan 0.000 0.515 297 Y N -0.865 119.417 120.300 -0.030 0.000 2.574 297 Y HA 0.262 4.811 4.550 -0.001 0.000 0.294 297 Y C 1.379 177.292 175.900 0.022 0.000 1.142 297 Y CA 1.500 59.612 58.100 0.019 0.000 1.314 297 Y CB -0.013 38.472 38.460 0.042 0.000 0.991 297 Y HN 0.912 nan 8.280 nan 0.000 0.555 298 Y N 0.000 120.161 120.300 -0.231 0.000 2.660 298 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 298 Y CA 0.000 57.944 58.100 -0.260 0.000 1.940 298 Y CB 0.000 38.184 38.460 -0.459 0.000 1.050 298 Y HN 0.000 nan 8.280 nan 0.000 0.758