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 3dg7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVAIGAIP FSIPYTKPLR FASGEVHAAE HVLVRVHTDD GIVGVAEAPP DATA SEQUENCE RPFTYGETQT GIVAVIEQYF APALIGLTLT EREVAHTRMA RTVGNPTAKA DATA SEQUENCE AIDMAMWDAL GQSLRLSVSE MLGGYTDRMR VSHMLGFDDP VKMVAEAERI DATA SEQUENCE RETYGINTFK VKVGRRPVQL DTAVVRALRE RFGDAIELYV DGNRGWSAAE DATA SEQUENCE SLRAMREMAD LDLLFAEELC PADDVLSRRR LVGQLDMPFI ADESVPTPAD DATA SEQUENCE VTREVLGGSA TAISIKTART GFTGSTRVHH LAEGLGLDMV MGNQIDGQIG DATA SEQUENCE TACTVSFGTA FERTSRHAGE LSNFLDMSDD LLTVPLQISD GQLHRRPGPG DATA SEQUENCE LGIEIDPDKL AHYRTD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.028 0.000 1.302 2 K N 1.662 122.061 120.400 -0.001 0.000 2.156 2 K HA 0.625 4.954 4.320 0.014 0.000 0.271 2 K C -0.580 176.029 176.600 0.015 0.000 0.995 2 K CA -0.480 55.808 56.287 0.003 0.000 0.890 2 K CB 1.355 33.858 32.500 0.004 0.000 1.073 2 K HN 0.360 nan 8.250 nan 0.000 0.454 3 I N 5.567 126.147 120.570 0.017 0.000 2.517 3 I HA -0.060 4.118 4.170 0.014 0.000 0.285 3 I C 1.296 177.437 176.117 0.041 0.000 1.106 3 I CA -0.187 61.134 61.300 0.035 0.000 1.402 3 I CB 0.984 39.003 38.000 0.033 0.000 1.399 3 I HN 0.556 nan 8.210 nan 0.000 0.535 4 V N 3.226 123.174 119.914 0.058 0.000 3.523 4 V HA 0.595 4.723 4.120 0.014 0.000 0.255 4 V C 0.620 176.737 176.094 0.037 0.000 1.226 4 V CA 0.461 62.785 62.300 0.040 0.000 1.092 4 V CB 0.052 31.895 31.823 0.033 0.000 0.817 4 V HN 0.744 nan 8.190 nan 0.000 0.458 5 A N -0.133 122.734 122.820 0.078 0.000 2.605 5 A HA 0.827 5.156 4.320 0.014 0.000 0.294 5 A C -1.428 176.263 177.584 0.177 0.000 1.062 5 A CA -0.491 51.588 52.037 0.069 0.000 0.682 5 A CB 1.430 20.393 19.000 -0.061 0.000 1.278 5 A HN 0.285 nan 8.150 nan 0.000 0.410 6 I N 1.320 121.977 120.570 0.145 0.000 2.512 6 I HA 0.560 4.739 4.170 0.014 0.000 0.287 6 I C 0.416 176.622 176.117 0.148 0.000 1.069 6 I CA -0.460 60.941 61.300 0.168 0.000 1.056 6 I CB 2.266 40.339 38.000 0.122 0.000 1.229 6 I HN 0.858 nan 8.210 nan 0.000 0.429 7 G N 4.027 112.938 108.800 0.185 0.000 2.473 7 G HA2 0.821 4.789 3.960 0.014 0.000 0.321 7 G HA3 0.821 4.789 3.960 0.014 0.000 0.321 7 G C -1.328 173.651 174.900 0.131 0.000 1.200 7 G CA -0.672 44.514 45.100 0.145 0.000 0.963 7 G HN 0.700 nan 8.290 nan 0.000 0.483 8 A N 1.144 124.031 122.820 0.112 0.000 2.375 8 A HA 0.689 5.017 4.320 0.014 0.000 0.291 8 A C -0.651 177.002 177.584 0.115 0.000 1.160 8 A CA -0.461 51.644 52.037 0.113 0.000 0.747 8 A CB 0.522 19.580 19.000 0.097 0.000 1.170 8 A HN 0.582 nan 8.150 nan 0.000 0.458 9 I N 4.916 125.576 120.570 0.150 0.000 2.355 9 I HA 0.349 4.527 4.170 0.014 0.000 0.288 9 I C -2.212 174.041 176.117 0.227 0.000 0.999 9 I CA -2.241 59.159 61.300 0.168 0.000 1.163 9 I CB 2.429 40.532 38.000 0.172 0.000 1.316 9 I HN 0.433 nan 8.210 nan 0.000 0.454 10 P HA 0.279 nan 4.420 nan 0.000 0.279 10 P C -1.192 176.240 177.300 0.219 0.000 1.239 10 P CA 0.021 63.188 63.100 0.112 0.000 0.789 10 P CB 0.843 32.574 31.700 0.052 0.000 0.933 11 F N -1.217 118.778 119.950 0.074 0.000 2.645 11 F HA 0.746 5.282 4.527 0.015 0.000 0.310 11 F C -1.256 174.572 175.800 0.045 0.000 1.102 11 F CA -1.226 56.819 58.000 0.074 0.000 0.952 11 F CB 1.417 40.471 39.000 0.091 0.000 1.326 11 F HN 0.264 nan 8.300 nan 0.000 0.456 12 S N 2.031 117.879 115.700 0.246 0.000 2.619 12 S HA 0.789 5.267 4.470 0.014 0.000 0.280 12 S C -1.492 173.194 174.600 0.144 0.000 1.150 12 S CA -0.511 57.742 58.200 0.089 0.000 0.978 12 S CB 0.799 64.038 63.200 0.066 0.000 1.041 12 S HN 0.675 nan 8.310 nan 0.000 0.485 13 I N 5.488 126.058 120.570 0.000 0.000 2.447 13 I HA 0.388 4.567 4.170 0.014 0.000 0.287 13 I C -2.460 173.655 176.117 -0.003 0.000 1.023 13 I CA -2.500 58.705 61.300 -0.159 0.000 1.083 13 I CB 2.429 40.198 38.000 -0.386 0.000 1.245 13 I HN 0.406 nan 8.210 nan 0.000 0.434 14 P HA 0.059 nan 4.420 nan 0.000 0.269 14 P C -1.219 176.167 177.300 0.143 0.000 1.215 14 P CA 0.091 63.280 63.100 0.147 0.000 0.780 14 P CB 0.361 32.149 31.700 0.147 0.000 0.898 15 Y N 0.408 120.738 120.300 0.051 0.000 2.310 15 Y HA 0.123 4.681 4.550 0.014 0.000 0.326 15 Y C 2.066 178.002 175.900 0.059 0.000 1.151 15 Y CA 0.402 58.530 58.100 0.046 0.000 1.195 15 Y CB 0.554 39.037 38.460 0.038 0.000 1.210 15 Y HN 0.341 nan 8.280 nan 0.000 0.483 16 T N 1.857 116.479 114.554 0.114 0.000 2.821 16 T HA -0.096 4.263 4.350 0.014 0.000 0.267 16 T C -0.149 174.635 174.700 0.140 0.000 1.046 16 T CA 1.286 63.448 62.100 0.104 0.000 1.139 16 T CB -0.238 68.667 68.868 0.061 0.000 0.871 16 T HN 0.560 nan 8.240 nan 0.000 0.454 17 K N 0.950 121.464 120.400 0.190 0.000 2.550 17 K HA 0.444 4.773 4.320 0.014 0.000 0.252 17 K C -3.465 173.242 176.600 0.178 0.000 0.943 17 K CA -2.175 54.209 56.287 0.162 0.000 0.806 17 K CB 2.039 34.611 32.500 0.120 0.000 1.289 17 K HN -0.188 nan 8.250 nan 0.000 0.435 18 P HA -0.001 nan 4.420 nan 0.000 0.269 18 P C -0.868 176.319 177.300 -0.189 0.000 1.209 18 P CA -0.554 62.429 63.100 -0.196 0.000 0.776 18 P CB 0.720 32.182 31.700 -0.398 0.000 0.876 19 L N 4.136 125.177 121.223 -0.303 0.000 2.257 19 L HA 0.363 4.711 4.340 0.014 0.000 0.290 19 L C 0.225 176.947 176.870 -0.246 0.000 1.044 19 L CA -0.251 54.493 54.840 -0.159 0.000 0.810 19 L CB 0.376 42.389 42.059 -0.078 0.000 1.193 19 L HN 0.296 nan 8.230 nan 0.000 0.425 20 R N 5.458 125.805 120.500 -0.255 0.000 2.514 20 R HA 0.767 5.115 4.340 0.014 0.000 0.301 20 R C -1.232 174.641 176.300 -0.712 0.000 0.962 20 R CA -0.448 55.357 56.100 -0.491 0.000 0.882 20 R CB 1.509 31.657 30.300 -0.253 0.000 1.143 20 R HN 0.624 nan 8.270 nan 0.000 0.452 21 F N -1.623 117.798 119.950 -0.882 0.000 2.754 21 F HA 0.620 5.155 4.527 0.013 0.000 0.320 21 F C 0.774 176.152 175.800 -0.702 0.000 1.156 21 F CA -1.248 55.964 58.000 -1.313 0.000 0.950 21 F CB 0.581 39.094 39.000 -0.812 0.000 1.388 21 F HN 0.438 nan 8.300 nan 0.000 0.485 22 A N 0.477 123.194 122.820 -0.172 0.000 1.883 22 A HA -0.118 4.211 4.320 0.014 0.000 0.217 22 A C 2.024 179.579 177.584 -0.048 0.000 1.186 22 A CA 2.762 54.857 52.037 0.098 0.000 0.624 22 A CB -1.551 17.502 19.000 0.088 0.000 0.822 22 A HN 0.984 nan 8.150 nan 0.000 0.444 23 S N -2.178 113.504 115.700 -0.031 0.000 2.527 23 S HA 0.460 4.938 4.470 0.014 0.000 0.222 23 S C 0.907 175.270 174.600 -0.396 0.000 0.985 23 S CA 0.710 58.854 58.200 -0.093 0.000 0.921 23 S CB -0.101 63.117 63.200 0.030 0.000 0.772 23 S HN 1.500 nan 8.310 nan 0.000 0.529 24 G N -0.322 107.926 108.800 -0.920 0.000 2.335 24 G HA2 0.513 4.481 3.960 0.014 0.000 0.291 24 G HA3 0.513 4.481 3.960 0.014 0.000 0.291 24 G C -2.244 171.572 174.900 -1.807 0.000 1.261 24 G CA -0.878 43.480 45.100 -1.237 0.000 0.871 24 G HN 0.235 nan 8.290 nan 0.000 0.491 25 E N -1.589 117.916 120.200 -1.157 0.000 2.390 25 E HA 0.568 4.926 4.350 0.014 0.000 0.277 25 E C -1.615 174.745 176.600 -0.400 0.000 0.939 25 E CA -0.845 55.028 56.400 -0.880 0.000 0.769 25 E CB 3.205 32.597 29.700 -0.513 0.000 1.251 25 E HN 0.332 nan 8.360 nan 0.000 0.450 26 V N 2.571 122.226 119.914 -0.432 0.000 2.443 26 V HA 0.203 4.332 4.120 0.014 0.000 0.293 26 V C 0.031 175.740 176.094 -0.642 0.000 1.021 26 V CA -0.534 61.571 62.300 -0.325 0.000 0.848 26 V CB 1.126 32.800 31.823 -0.248 0.000 0.998 26 V HN 0.769 nan 8.190 nan 0.000 0.424 27 H N 2.859 121.804 119.070 -0.209 0.000 2.740 27 H HA 0.617 5.181 4.556 0.014 0.000 0.265 27 H C 0.551 175.884 175.328 0.009 0.000 0.978 27 H CA 0.841 56.819 56.048 -0.116 0.000 1.198 27 H CB 1.673 31.412 29.762 -0.038 0.000 1.467 27 H HN 0.679 nan 8.280 nan 0.000 0.511 28 A N 0.536 123.414 122.820 0.095 0.000 2.604 28 A HA 0.624 4.952 4.320 0.014 0.000 0.295 28 A C -1.112 176.570 177.584 0.162 0.000 1.067 28 A CA -0.252 51.928 52.037 0.238 0.000 0.683 28 A CB 0.902 19.992 19.000 0.149 0.000 1.281 28 A HN 0.147 nan 8.150 nan 0.000 0.407 29 A N 1.336 124.239 122.820 0.139 0.000 2.650 29 A HA 0.547 4.876 4.320 0.014 0.000 0.320 29 A C -0.135 177.182 177.584 -0.445 0.000 1.466 29 A CA -0.199 51.687 52.037 -0.252 0.000 1.099 29 A CB -0.629 18.116 19.000 -0.424 0.000 1.136 29 A HN 0.618 nan 8.150 nan 0.000 0.532 30 E N 2.567 122.646 120.200 -0.200 0.000 2.028 30 E HA 0.165 4.524 4.350 0.014 0.000 0.275 30 E C -0.362 176.144 176.600 -0.157 0.000 1.171 30 E CA -0.036 56.253 56.400 -0.184 0.000 1.186 30 E CB 0.045 29.718 29.700 -0.046 0.000 1.256 30 E HN 0.847 nan 8.360 nan 0.000 0.474 31 H N -0.506 118.168 119.070 -0.660 0.000 2.645 31 H HA 0.511 5.077 4.556 0.016 0.000 0.308 31 H C -0.216 174.727 175.328 -0.642 0.000 1.495 31 H CA -1.371 54.300 56.048 -0.628 0.000 1.518 31 H CB 1.417 30.841 29.762 -0.562 0.000 1.752 31 H HN 0.014 nan 8.280 nan 0.000 0.797 32 V N 1.950 121.795 119.914 -0.114 0.000 2.483 32 V HA 0.086 4.215 4.120 0.014 0.000 0.297 32 V C -0.771 175.478 176.094 0.259 0.000 1.027 32 V CA -0.669 61.666 62.300 0.058 0.000 0.855 32 V CB 1.769 33.619 31.823 0.044 0.000 0.995 32 V HN 0.324 nan 8.190 nan 0.000 0.424 33 L N 6.924 128.404 121.223 0.428 0.000 2.281 33 L HA 0.564 4.912 4.340 0.014 0.000 0.285 33 L C -0.306 176.677 176.870 0.188 0.000 1.074 33 L CA 0.482 55.527 54.840 0.342 0.000 0.817 33 L CB 1.232 43.452 42.059 0.268 0.000 1.168 33 L HN 0.464 nan 8.230 nan 0.000 0.434 34 V N 6.487 126.481 119.914 0.132 0.000 2.435 34 V HA 0.594 4.723 4.120 0.014 0.000 0.290 34 V C 0.040 176.173 176.094 0.065 0.000 1.030 34 V CA -0.642 61.716 62.300 0.096 0.000 0.881 34 V CB 1.432 33.297 31.823 0.070 0.000 0.983 34 V HN 0.724 nan 8.190 nan 0.000 0.445 35 R N 3.289 123.829 120.500 0.067 0.000 2.561 35 R HA 0.711 5.060 4.340 0.014 0.000 0.297 35 R C -1.602 174.690 176.300 -0.012 0.000 0.969 35 R CA -0.756 55.334 56.100 -0.017 0.000 0.879 35 R CB 2.513 32.782 30.300 -0.052 0.000 1.178 35 R HN 0.471 nan 8.270 nan 0.000 0.445 36 V N 3.849 123.712 119.914 -0.085 0.000 2.334 36 V HA 0.231 4.359 4.120 0.014 0.000 0.281 36 V C -0.669 175.358 176.094 -0.111 0.000 1.016 36 V CA -0.817 61.474 62.300 -0.015 0.000 0.832 36 V CB 1.038 32.866 31.823 0.008 0.000 0.999 36 V HN 0.685 nan 8.190 nan 0.000 0.439 37 H N 2.053 121.138 119.070 0.026 0.000 2.489 37 H HA 0.594 5.158 4.556 0.014 0.000 0.322 37 H C 0.609 175.945 175.328 0.014 0.000 1.091 37 H CA -0.167 55.893 56.048 0.020 0.000 1.291 37 H CB 1.390 31.163 29.762 0.019 0.000 1.436 37 H HN 0.745 nan 8.280 nan 0.000 0.480 38 T N -1.356 113.258 114.554 0.101 0.000 2.948 38 T HA 0.117 4.475 4.350 0.014 0.000 0.285 38 T C 0.793 175.528 174.700 0.057 0.000 1.019 38 T CA -0.947 61.189 62.100 0.059 0.000 1.013 38 T CB 1.209 70.091 68.868 0.025 0.000 1.117 38 T HN 0.635 nan 8.240 nan 0.000 0.533 39 D N -0.516 119.906 120.400 0.035 0.000 2.352 39 D HA 0.018 4.667 4.640 0.014 0.000 0.232 39 D C 0.350 176.663 176.300 0.022 0.000 1.055 39 D CA 0.089 54.105 54.000 0.027 0.000 0.891 39 D CB -0.202 40.608 40.800 0.017 0.000 0.897 39 D HN 0.517 nan 8.370 nan 0.000 0.529 40 D N -0.425 119.989 120.400 0.022 0.000 2.398 40 D HA 0.202 4.850 4.640 0.014 0.000 0.210 40 D C 1.684 177.997 176.300 0.021 0.000 1.094 40 D CA 0.646 54.656 54.000 0.016 0.000 0.839 40 D CB 0.711 41.517 40.800 0.009 0.000 0.963 40 D HN 0.368 nan 8.370 nan 0.000 0.506 41 G N 1.096 109.916 108.800 0.034 0.000 2.176 41 G HA2 -0.283 3.686 3.960 0.014 0.000 0.253 41 G HA3 -0.283 3.686 3.960 0.014 0.000 0.253 41 G C 0.388 175.311 174.900 0.037 0.000 0.979 41 G CA -0.172 44.953 45.100 0.042 0.000 0.641 41 G HN 0.353 nan 8.290 nan 0.000 0.530 42 I N 1.030 121.614 120.570 0.023 0.000 2.575 42 I HA 0.416 4.595 4.170 0.014 0.000 0.285 42 I C 0.359 176.461 176.117 -0.025 0.000 1.085 42 I CA -0.527 60.775 61.300 0.003 0.000 1.403 42 I CB 1.537 39.537 38.000 0.000 0.000 1.409 42 I HN -0.099 nan 8.210 nan 0.000 0.557 43 V N 5.430 125.306 119.914 -0.063 0.000 2.407 43 V HA 0.482 4.611 4.120 0.014 0.000 0.291 43 V C 0.455 176.481 176.094 -0.113 0.000 1.018 43 V CA -0.588 61.609 62.300 -0.172 0.000 0.842 43 V CB 1.366 33.051 31.823 -0.230 0.000 0.996 43 V HN 0.897 nan 8.190 nan 0.000 0.426 44 G N 3.162 111.901 108.800 -0.101 0.000 2.389 44 G HA2 0.700 4.668 3.960 0.014 0.000 0.317 44 G HA3 0.700 4.668 3.960 0.014 0.000 0.317 44 G C -0.528 174.351 174.900 -0.035 0.000 1.137 44 G CA -0.336 44.747 45.100 -0.028 0.000 0.870 44 G HN 1.037 nan 8.290 nan 0.000 0.496 45 V N -1.169 118.750 119.914 0.007 0.000 3.141 45 V HA 1.033 5.161 4.120 0.014 0.000 0.312 45 V C -0.072 176.047 176.094 0.041 0.000 1.157 45 V CA -0.491 61.817 62.300 0.013 0.000 1.041 45 V CB 1.348 33.173 31.823 0.003 0.000 1.071 45 V HN 2.018 nan 8.190 nan 0.000 0.441 46 A N 1.655 124.500 122.820 0.042 0.000 2.544 46 A HA 0.794 5.123 4.320 0.014 0.000 0.291 46 A C -1.069 176.555 177.584 0.065 0.000 1.055 46 A CA -0.177 51.881 52.037 0.035 0.000 0.651 46 A CB 1.361 20.354 19.000 -0.011 0.000 1.296 46 A HN 1.583 nan 8.150 nan 0.000 0.431 47 E N 0.035 120.271 120.200 0.061 0.000 2.299 47 E HA 0.796 5.154 4.350 0.014 0.000 0.265 47 E C -0.520 176.079 176.600 -0.002 0.000 0.911 47 E CA -0.756 55.711 56.400 0.112 0.000 0.789 47 E CB 2.327 32.167 29.700 0.234 0.000 1.246 47 E HN 1.553 nan 8.360 nan 0.000 0.427 48 A N 2.867 125.674 122.820 -0.023 0.000 2.340 48 A HA 0.482 4.810 4.320 0.014 0.000 0.297 48 A C -2.553 174.908 177.584 -0.206 0.000 1.195 48 A CA -1.688 50.287 52.037 -0.102 0.000 0.769 48 A CB 0.995 19.965 19.000 -0.050 0.000 1.163 48 A HN 0.520 nan 8.150 nan 0.000 0.472 49 P HA 0.311 nan 4.420 nan 0.000 0.297 49 P C -2.960 174.221 177.300 -0.199 0.000 1.342 49 P CA -1.660 61.133 63.100 -0.512 0.000 0.801 49 P CB 1.245 32.551 31.700 -0.655 0.000 0.920 50 P HA 0.169 nan 4.420 nan 0.000 0.276 50 P C -0.236 176.952 177.300 -0.187 0.000 1.253 50 P CA -0.037 63.002 63.100 -0.102 0.000 0.766 50 P CB 0.695 32.352 31.700 -0.073 0.000 0.845 51 R N 5.567 125.913 120.500 -0.256 0.000 2.494 51 R HA 0.234 4.583 4.340 0.014 0.000 0.284 51 R C -1.819 174.057 176.300 -0.707 0.000 1.525 51 R CA -1.902 53.796 56.100 -0.669 0.000 1.460 51 R CB 1.106 31.106 30.300 -0.498 0.000 1.134 51 R HN 0.386 nan 8.270 nan 0.000 0.592 52 P HA -0.167 nan 4.420 nan 0.000 0.217 52 P C 0.938 178.078 177.300 -0.267 0.000 1.148 52 P CA 1.342 64.243 63.100 -0.332 0.000 0.828 52 P CB -0.074 31.508 31.700 -0.196 0.000 0.783 53 F N -1.544 118.389 119.950 -0.029 0.000 2.811 53 F HA 0.273 4.806 4.527 0.010 0.000 0.301 53 F C 1.304 177.043 175.800 -0.101 0.000 1.151 53 F CA 0.245 58.224 58.000 -0.035 0.000 1.412 53 F CB -1.617 37.387 39.000 0.007 0.000 1.113 53 F HN -0.207 nan 8.300 nan 0.000 0.579 54 T N -2.012 112.434 114.554 -0.180 0.000 3.176 54 T HA 0.107 4.466 4.350 0.014 0.000 0.259 54 T C 0.670 175.050 174.700 -0.532 0.000 0.978 54 T CA 0.580 62.449 62.100 -0.384 0.000 1.050 54 T CB -0.082 68.377 68.868 -0.680 0.000 1.136 54 T HN 0.214 nan 8.240 nan 0.000 0.465 55 Y N 0.396 120.638 120.300 -0.096 0.000 2.432 55 Y HA 0.515 5.063 4.550 -0.002 0.000 0.252 55 Y C 1.814 177.665 175.900 -0.081 0.000 1.097 55 Y CA -0.360 57.692 58.100 -0.080 0.000 1.250 55 Y CB 0.403 38.807 38.460 -0.094 0.000 1.245 55 Y HN 0.341 nan 8.280 nan 0.000 0.522 56 G N 0.573 109.371 108.800 -0.003 0.000 2.157 56 G HA2 -0.262 3.707 3.960 0.014 0.000 0.248 56 G HA3 -0.262 3.707 3.960 0.014 0.000 0.248 56 G C 0.021 174.906 174.900 -0.025 0.000 0.979 56 G CA 0.044 45.132 45.100 -0.021 0.000 0.650 56 G HN 0.366 nan 8.290 nan 0.000 0.529 57 E N 0.888 121.079 120.200 -0.016 0.000 2.349 57 E HA 0.538 4.896 4.350 0.014 0.000 0.265 57 E C 0.672 177.236 176.600 -0.060 0.000 1.064 57 E CA 0.383 56.768 56.400 -0.026 0.000 0.886 57 E CB 0.927 30.622 29.700 -0.009 0.000 1.036 57 E HN 0.428 nan 8.360 nan 0.000 0.413 58 T N -1.602 112.925 114.554 -0.044 0.000 2.924 58 T HA 0.123 4.481 4.350 0.014 0.000 0.291 58 T C 0.819 175.500 174.700 -0.033 0.000 1.045 58 T CA -0.840 61.233 62.100 -0.045 0.000 1.015 58 T CB 1.823 70.672 68.868 -0.031 0.000 1.103 58 T HN 0.538 nan 8.240 nan 0.000 0.496 59 Q N 0.528 120.310 119.800 -0.030 0.000 2.096 59 Q HA -0.151 4.197 4.340 0.014 0.000 0.204 59 Q C 1.820 177.814 176.000 -0.010 0.000 0.982 59 Q CA 2.346 58.135 55.803 -0.024 0.000 0.850 59 Q CB -0.656 28.065 28.738 -0.028 0.000 0.901 59 Q HN 0.883 nan 8.270 nan 0.000 0.422 60 T N -0.419 114.130 114.554 -0.007 0.000 2.746 60 T HA -0.101 4.258 4.350 0.014 0.000 0.267 60 T C 1.586 176.286 174.700 0.000 0.000 1.039 60 T CA 1.171 63.271 62.100 -0.000 0.000 1.142 60 T CB -0.597 68.271 68.868 -0.001 0.000 0.866 60 T HN 0.593 nan 8.240 nan 0.000 0.444 61 G N 1.066 109.862 108.800 -0.007 0.000 2.422 61 G HA2 -0.111 3.857 3.960 0.014 0.000 0.218 61 G HA3 -0.111 3.857 3.960 0.014 0.000 0.218 61 G C 1.532 176.429 174.900 -0.005 0.000 1.146 61 G CA 0.380 45.474 45.100 -0.010 0.000 0.769 61 G HN 0.474 nan 8.290 nan 0.000 0.547 62 I N 0.336 120.907 120.570 0.002 0.000 2.179 62 I HA -0.160 4.019 4.170 0.014 0.000 0.242 62 I C 2.778 178.918 176.117 0.039 0.000 1.088 62 I CA 0.571 61.884 61.300 0.022 0.000 1.357 62 I CB -0.251 37.756 38.000 0.012 0.000 1.051 62 I HN 0.022 nan 8.210 nan 0.000 0.409 63 V N 1.040 120.973 119.914 0.032 0.000 2.343 63 V HA -0.311 3.817 4.120 0.014 0.000 0.247 63 V C 2.694 178.808 176.094 0.034 0.000 1.051 63 V CA 2.009 64.335 62.300 0.043 0.000 1.036 63 V CB -1.091 30.754 31.823 0.037 0.000 0.654 63 V HN 0.501 nan 8.190 nan 0.000 0.451 64 A N -0.483 122.350 122.820 0.021 0.000 1.877 64 A HA -0.190 4.139 4.320 0.014 0.000 0.216 64 A C 2.470 180.070 177.584 0.027 0.000 1.186 64 A CA 2.120 54.169 52.037 0.020 0.000 0.620 64 A CB -0.864 18.148 19.000 0.020 0.000 0.822 64 A HN 0.324 nan 8.150 nan 0.000 0.443 65 V N 0.047 119.959 119.914 -0.004 0.000 2.407 65 V HA -0.205 3.923 4.120 0.014 0.000 0.248 65 V C 2.274 178.274 176.094 -0.157 0.000 1.055 65 V CA 2.043 64.283 62.300 -0.100 0.000 1.049 65 V CB -0.393 31.275 31.823 -0.259 0.000 0.662 65 V HN 0.570 nan 8.190 nan 0.000 0.455 66 I N -0.289 120.293 120.570 0.020 0.000 2.202 66 I HA -0.199 3.979 4.170 0.014 0.000 0.242 66 I C 2.514 178.681 176.117 0.083 0.000 1.091 66 I CA 1.879 63.269 61.300 0.150 0.000 1.368 66 I CB -0.376 37.735 38.000 0.184 0.000 1.058 66 I HN 0.380 nan 8.210 nan 0.000 0.410 67 E N 0.356 120.580 120.200 0.041 0.000 2.106 67 E HA -0.237 4.121 4.350 0.014 0.000 0.192 67 E C 2.115 178.686 176.600 -0.048 0.000 0.984 67 E CA 1.040 57.447 56.400 0.010 0.000 0.806 67 E CB -0.058 29.646 29.700 0.006 0.000 0.750 67 E HN 0.591 nan 8.360 nan 0.000 0.458 68 Q N -1.126 118.621 119.800 -0.090 0.000 2.339 68 Q HA -0.007 4.342 4.340 0.014 0.000 0.205 68 Q C 0.914 176.610 176.000 -0.507 0.000 0.925 68 Q CA 0.806 56.446 55.803 -0.272 0.000 0.898 68 Q CB 0.373 28.940 28.738 -0.284 0.000 1.013 68 Q HN 0.320 nan 8.270 nan 0.000 0.504 69 Y N -2.564 117.614 120.300 -0.204 0.000 2.817 69 Y HA 0.075 4.638 4.550 0.020 0.000 0.257 69 Y C 1.526 177.360 175.900 -0.110 0.000 1.055 69 Y CA -0.148 57.804 58.100 -0.245 0.000 1.319 69 Y CB 0.123 38.293 38.460 -0.483 0.000 1.481 69 Y HN -0.057 nan 8.280 nan 0.000 0.471 70 F N 0.362 120.402 119.950 0.151 0.000 2.128 70 F HA -0.040 4.492 4.527 0.009 0.000 0.295 70 F C 2.484 178.311 175.800 0.045 0.000 1.100 70 F CA 0.874 58.920 58.000 0.077 0.000 1.260 70 F CB -1.396 37.636 39.000 0.052 0.000 1.009 70 F HN 0.036 nan 8.300 nan 0.000 0.476 71 A N 1.259 124.210 122.820 0.219 0.000 1.873 71 A HA -0.169 4.159 4.320 0.014 0.000 0.218 71 A C 0.009 177.643 177.584 0.083 0.000 1.193 71 A CA 2.084 54.197 52.037 0.127 0.000 0.629 71 A CB -2.289 16.763 19.000 0.087 0.000 0.826 71 A HN 0.280 nan 8.150 nan 0.000 0.447 72 P HA -0.065 nan 4.420 nan 0.000 0.222 72 P C 1.217 178.542 177.300 0.042 0.000 1.147 72 P CA 1.720 64.832 63.100 0.021 0.000 0.790 72 P CB -0.072 31.612 31.700 -0.027 0.000 0.780 73 A N -0.631 122.239 122.820 0.083 0.000 2.081 73 A HA 0.094 4.422 4.320 0.014 0.000 0.214 73 A C 2.174 179.805 177.584 0.079 0.000 1.158 73 A CA 0.620 52.712 52.037 0.091 0.000 0.724 73 A CB -0.918 18.171 19.000 0.148 0.000 0.826 73 A HN 0.150 nan 8.150 nan 0.000 0.463 74 L N -0.669 120.604 121.223 0.082 0.000 2.515 74 L HA 0.301 4.649 4.340 0.014 0.000 0.223 74 L C 0.224 177.120 176.870 0.042 0.000 1.079 74 L CA -0.195 54.679 54.840 0.057 0.000 0.857 74 L CB -0.150 41.944 42.059 0.058 0.000 1.050 74 L HN 0.173 nan 8.230 nan 0.000 0.476 75 I N 1.221 121.817 120.570 0.045 0.000 2.752 75 I HA -0.021 4.157 4.170 0.014 0.000 0.289 75 I C 1.380 177.512 176.117 0.024 0.000 1.197 75 I CA 1.283 62.603 61.300 0.034 0.000 1.432 75 I CB 0.408 38.426 38.000 0.030 0.000 1.359 75 I HN 0.389 nan 8.210 nan 0.000 0.571 76 G N 5.105 113.916 108.800 0.019 0.000 2.259 76 G HA2 -0.205 3.764 3.960 0.014 0.000 0.217 76 G HA3 -0.205 3.764 3.960 0.014 0.000 0.217 76 G C 0.139 175.045 174.900 0.009 0.000 1.001 76 G CA -0.585 44.523 45.100 0.013 0.000 0.627 76 G HN 0.433 nan 8.290 nan 0.000 0.501 77 L N 2.130 123.359 121.223 0.009 0.000 2.418 77 L HA 0.569 4.918 4.340 0.014 0.000 0.265 77 L C 1.550 178.415 176.870 -0.008 0.000 1.143 77 L CA 0.044 54.884 54.840 0.000 0.000 0.809 77 L CB 1.097 43.156 42.059 0.000 0.000 1.124 77 L HN 0.431 nan 8.230 nan 0.000 0.456 78 T N -1.491 113.052 114.554 -0.019 0.000 2.881 78 T HA 0.338 4.696 4.350 0.014 0.000 0.278 78 T C 1.007 175.676 174.700 -0.052 0.000 0.982 78 T CA -0.833 61.250 62.100 -0.029 0.000 0.989 78 T CB 0.879 69.728 68.868 -0.031 0.000 1.058 78 T HN 0.460 nan 8.240 nan 0.000 0.529 79 L N 0.827 122.010 121.223 -0.066 0.000 2.622 79 L HA 0.084 4.432 4.340 0.014 0.000 0.233 79 L C 1.916 178.690 176.870 -0.161 0.000 1.156 79 L CA 0.814 55.587 54.840 -0.111 0.000 0.866 79 L CB -0.744 41.252 42.059 -0.104 0.000 0.980 79 L HN 0.948 nan 8.230 nan 0.000 0.448 80 T N -4.754 109.729 114.554 -0.118 0.000 3.269 80 T HA 0.219 4.577 4.350 0.014 0.000 0.269 80 T C 0.529 175.175 174.700 -0.092 0.000 0.993 80 T CA -0.375 61.649 62.100 -0.126 0.000 0.909 80 T CB 0.062 68.875 68.868 -0.092 0.000 1.115 80 T HN 0.230 nan 8.240 nan 0.000 0.543 81 E N 0.581 120.730 120.200 -0.086 0.000 3.575 81 E HA 0.268 4.627 4.350 0.014 0.000 0.201 81 E C 1.218 177.790 176.600 -0.047 0.000 0.999 81 E CA -0.349 56.021 56.400 -0.050 0.000 1.315 81 E CB 0.516 30.198 29.700 -0.029 0.000 1.146 81 E HN 0.333 nan 8.360 nan 0.000 0.453 82 R N 0.773 121.223 120.500 -0.082 0.000 2.117 82 R HA -0.142 4.207 4.340 0.014 0.000 0.243 82 R C 1.588 177.903 176.300 0.026 0.000 1.143 82 R CA 1.059 57.125 56.100 -0.057 0.000 0.968 82 R CB 0.088 30.317 30.300 -0.117 0.000 0.863 82 R HN 0.127 nan 8.270 nan 0.000 0.444 83 E N 0.230 120.441 120.200 0.018 0.000 2.204 83 E HA -0.097 4.261 4.350 0.014 0.000 0.194 83 E C 2.069 178.717 176.600 0.081 0.000 0.989 83 E CA 0.777 57.209 56.400 0.054 0.000 0.824 83 E CB 0.053 29.767 29.700 0.023 0.000 0.756 83 E HN 0.167 nan 8.360 nan 0.000 0.477 84 V N 1.248 121.189 119.914 0.044 0.000 2.323 84 V HA -0.172 3.956 4.120 0.014 0.000 0.244 84 V C 2.427 178.545 176.094 0.041 0.000 1.041 84 V CA 1.621 63.943 62.300 0.038 0.000 1.025 84 V CB -0.781 31.053 31.823 0.019 0.000 0.656 84 V HN 0.215 nan 8.190 nan 0.000 0.451 85 A N -0.696 122.144 122.820 0.034 0.000 1.902 85 A HA -0.291 4.038 4.320 0.014 0.000 0.217 85 A C 2.261 179.854 177.584 0.015 0.000 1.181 85 A CA 2.002 54.048 52.037 0.016 0.000 0.623 85 A CB -0.935 18.066 19.000 0.002 0.000 0.818 85 A HN 0.690 nan 8.150 nan 0.000 0.443 86 H N -0.174 118.876 119.070 -0.033 0.000 2.319 86 H HA -0.119 4.445 4.556 0.012 0.000 0.299 86 H C 2.014 177.324 175.328 -0.031 0.000 1.092 86 H CA 2.134 58.160 56.048 -0.037 0.000 1.302 86 H CB -0.120 29.638 29.762 -0.007 0.000 1.373 86 H HN 0.435 nan 8.280 nan 0.000 0.497 87 T N 0.893 115.481 114.554 0.057 0.000 2.777 87 T HA -0.072 4.286 4.350 0.014 0.000 0.266 87 T C 2.226 176.914 174.700 -0.021 0.000 1.040 87 T CA 1.037 63.147 62.100 0.016 0.000 1.141 87 T CB -0.026 68.881 68.868 0.064 0.000 0.868 87 T HN 0.381 nan 8.240 nan 0.000 0.444 88 R N 0.533 121.033 120.500 -0.000 0.000 2.073 88 R HA 0.083 4.431 4.340 0.014 0.000 0.234 88 R C 2.605 178.922 176.300 0.030 0.000 1.134 88 R CA 1.282 57.397 56.100 0.025 0.000 0.952 88 R CB -0.335 29.992 30.300 0.045 0.000 0.850 88 R HN 0.388 nan 8.270 nan 0.000 0.433 89 M N 0.030 119.599 119.600 -0.053 0.000 2.213 89 M HA -0.092 4.397 4.480 0.014 0.000 0.263 89 M C 2.376 178.631 176.300 -0.075 0.000 1.062 89 M CA 1.426 56.656 55.300 -0.116 0.000 1.105 89 M CB -0.244 32.084 32.600 -0.455 0.000 1.385 89 M HN 0.218 nan 8.290 nan 0.000 0.417 90 A N 0.087 122.811 122.820 -0.159 0.000 2.125 90 A HA -0.118 4.211 4.320 0.014 0.000 0.219 90 A C 2.015 179.573 177.584 -0.043 0.000 1.156 90 A CA 1.121 53.071 52.037 -0.145 0.000 0.671 90 A CB -0.521 18.358 19.000 -0.202 0.000 0.794 90 A HN 0.342 nan 8.150 nan 0.000 0.459 91 R N 0.056 120.558 120.500 0.004 0.000 2.189 91 R HA -0.027 4.321 4.340 0.014 0.000 0.223 91 R C -0.112 176.200 176.300 0.020 0.000 1.092 91 R CA 0.784 56.897 56.100 0.021 0.000 0.989 91 R CB -0.808 29.519 30.300 0.045 0.000 0.876 91 R HN 0.401 nan 8.270 nan 0.000 0.457 92 T N 1.350 115.938 114.554 0.056 0.000 2.767 92 T HA 0.314 4.672 4.350 0.014 0.000 0.284 92 T C 0.007 174.715 174.700 0.014 0.000 0.973 92 T CA -0.415 61.697 62.100 0.021 0.000 0.996 92 T CB 2.483 71.403 68.868 0.086 0.000 0.927 92 T HN -0.257 nan 8.240 nan 0.000 0.456 93 V N 3.699 123.593 119.914 -0.033 0.000 2.775 93 V HA 0.588 4.716 4.120 0.014 0.000 0.299 93 V C 1.381 177.459 176.094 -0.027 0.000 1.062 93 V CA 0.830 63.111 62.300 -0.031 0.000 1.063 93 V CB 0.482 32.282 31.823 -0.038 0.000 0.994 93 V HN 1.241 nan 8.190 nan 0.000 0.483 94 G N 3.706 112.488 108.800 -0.030 0.000 2.547 94 G HA2 -0.309 3.660 3.960 0.014 0.000 0.271 94 G HA3 -0.309 3.660 3.960 0.014 0.000 0.271 94 G C 0.224 175.108 174.900 -0.027 0.000 1.209 94 G CA 0.161 45.240 45.100 -0.035 0.000 0.959 94 G HN 1.176 nan 8.290 nan 0.000 0.563 95 N N 0.104 118.790 118.700 -0.024 0.000 2.705 95 N HA -0.165 4.583 4.740 0.014 0.000 0.255 95 N C -0.888 174.584 175.510 -0.063 0.000 1.008 95 N CA 1.172 54.225 53.050 0.005 0.000 0.742 95 N CB -0.456 38.111 38.487 0.133 0.000 0.906 95 N HN 0.578 nan 8.380 nan 0.000 0.541 96 P HA -0.233 nan 4.420 nan 0.000 0.214 96 P C 1.600 178.715 177.300 -0.308 0.000 1.163 96 P CA 2.276 65.178 63.100 -0.330 0.000 0.883 96 P CB -0.237 31.092 31.700 -0.618 0.000 0.788 97 T N -2.607 111.766 114.554 -0.303 0.000 2.915 97 T HA 0.055 4.413 4.350 0.014 0.000 0.269 97 T C 2.104 176.725 174.700 -0.131 0.000 1.071 97 T CA 1.167 63.137 62.100 -0.217 0.000 1.132 97 T CB -1.043 67.723 68.868 -0.169 0.000 0.878 97 T HN 0.058 nan 8.240 nan 0.000 0.479 98 A N 2.242 125.024 122.820 -0.063 0.000 1.873 98 A HA -0.002 4.327 4.320 0.014 0.000 0.215 98 A C 2.450 179.996 177.584 -0.063 0.000 1.186 98 A CA 1.497 53.553 52.037 0.032 0.000 0.616 98 A CB -0.530 18.596 19.000 0.210 0.000 0.823 98 A HN 0.574 nan 8.150 nan 0.000 0.442 99 K N -0.253 120.035 120.400 -0.186 0.000 2.025 99 K HA -0.021 4.308 4.320 0.014 0.000 0.207 99 K C 2.338 178.784 176.600 -0.257 0.000 1.049 99 K CA 1.102 57.157 56.287 -0.386 0.000 0.933 99 K CB -0.341 31.916 32.500 -0.403 0.000 0.714 99 K HN 0.416 nan 8.250 nan 0.000 0.438 100 A N 1.668 124.354 122.820 -0.224 0.000 1.902 100 A HA -0.148 4.180 4.320 0.014 0.000 0.217 100 A C 2.400 179.856 177.584 -0.212 0.000 1.181 100 A CA 1.928 53.827 52.037 -0.230 0.000 0.623 100 A CB -0.763 18.079 19.000 -0.262 0.000 0.818 100 A HN 0.342 nan 8.150 nan 0.000 0.443 101 A N -0.089 122.635 122.820 -0.160 0.000 1.902 101 A HA -0.103 4.225 4.320 0.014 0.000 0.217 101 A C 2.134 179.676 177.584 -0.071 0.000 1.181 101 A CA 1.569 53.542 52.037 -0.107 0.000 0.623 101 A CB -0.606 18.363 19.000 -0.051 0.000 0.818 101 A HN 0.508 nan 8.150 nan 0.000 0.443 102 I N -0.442 120.085 120.570 -0.071 0.000 2.226 102 I HA -0.250 3.928 4.170 0.014 0.000 0.245 102 I C 2.307 178.414 176.117 -0.017 0.000 1.100 102 I CA 1.953 63.229 61.300 -0.041 0.000 1.374 102 I CB -0.406 37.545 38.000 -0.081 0.000 1.057 102 I HN 0.448 nan 8.210 nan 0.000 0.413 103 D N 0.878 121.257 120.400 -0.034 0.000 2.097 103 D HA -0.206 4.443 4.640 0.014 0.000 0.195 103 D C 2.331 178.759 176.300 0.213 0.000 0.989 103 D CA 1.526 55.577 54.000 0.085 0.000 0.827 103 D CB 0.042 40.886 40.800 0.073 0.000 0.966 103 D HN 0.178 nan 8.370 nan 0.000 0.456 104 M N -0.066 119.516 119.600 -0.029 0.000 2.175 104 M HA -0.026 4.462 4.480 0.014 0.000 0.264 104 M C 2.339 178.754 176.300 0.192 0.000 1.063 104 M CA 1.232 56.490 55.300 -0.071 0.000 1.119 104 M CB -0.159 32.116 32.600 -0.541 0.000 1.377 104 M HN 0.125 nan 8.290 nan 0.000 0.415 105 A N 0.291 123.166 122.820 0.093 0.000 1.930 105 A HA -0.124 4.204 4.320 0.014 0.000 0.217 105 A C 2.135 179.787 177.584 0.114 0.000 1.175 105 A CA 1.384 53.475 52.037 0.090 0.000 0.627 105 A CB -0.541 18.481 19.000 0.038 0.000 0.815 105 A HN 0.435 nan 8.150 nan 0.000 0.443 106 M N -2.451 117.220 119.600 0.118 0.000 2.132 106 M HA -0.171 4.317 4.480 0.014 0.000 0.263 106 M C 2.080 178.430 176.300 0.084 0.000 1.065 106 M CA 1.432 56.767 55.300 0.058 0.000 1.122 106 M CB -0.322 32.278 32.600 -0.000 0.000 1.365 106 M HN 0.650 nan 8.290 nan 0.000 0.411 107 W N 0.824 122.201 121.300 0.128 0.000 2.388 107 W HA -0.194 4.473 4.660 0.013 0.000 0.294 107 W C 2.126 178.713 176.519 0.114 0.000 1.212 107 W CA 1.459 58.901 57.345 0.162 0.000 1.271 107 W CB -0.440 29.237 29.460 0.362 0.000 1.126 107 W HN 0.299 nan 8.180 nan 0.000 0.535 108 D N -0.239 120.374 120.400 0.354 0.000 2.097 108 D HA -0.175 4.474 4.640 0.014 0.000 0.195 108 D C 2.200 178.569 176.300 0.116 0.000 0.989 108 D CA 2.057 56.183 54.000 0.210 0.000 0.827 108 D CB -0.486 40.413 40.800 0.165 0.000 0.966 108 D HN -0.013 nan 8.370 nan 0.000 0.456 109 A N 0.050 122.918 122.820 0.080 0.000 1.902 109 A HA -0.095 4.233 4.320 0.014 0.000 0.217 109 A C 2.195 179.789 177.584 0.017 0.000 1.181 109 A CA 1.407 53.461 52.037 0.028 0.000 0.623 109 A CB -0.914 18.089 19.000 0.004 0.000 0.818 109 A HN 0.383 nan 8.150 nan 0.000 0.443 110 L N 0.148 121.377 121.223 0.009 0.000 2.017 110 L HA -0.035 4.313 4.340 0.014 0.000 0.208 110 L C 2.421 179.298 176.870 0.011 0.000 1.073 110 L CA 2.427 57.248 54.840 -0.031 0.000 0.745 110 L CB -1.112 40.870 42.059 -0.129 0.000 0.894 110 L HN 0.300 nan 8.230 nan 0.000 0.432 111 G N -1.548 107.292 108.800 0.067 0.000 2.440 111 G HA2 -0.282 3.686 3.960 0.014 0.000 0.218 111 G HA3 -0.282 3.686 3.960 0.014 0.000 0.218 111 G C 1.467 176.387 174.900 0.035 0.000 1.154 111 G CA 0.800 45.940 45.100 0.066 0.000 0.767 111 G HN 0.553 nan 8.290 nan 0.000 0.552 112 Q N 0.300 120.120 119.800 0.033 0.000 2.084 112 Q HA -0.065 4.283 4.340 0.014 0.000 0.202 112 Q C 3.000 179.005 176.000 0.008 0.000 0.978 112 Q CA 1.485 57.299 55.803 0.018 0.000 0.844 112 Q CB -0.140 28.608 28.738 0.016 0.000 0.898 112 Q HN 0.445 nan 8.270 nan 0.000 0.426 113 S N 0.771 116.473 115.700 0.005 0.000 2.399 113 S HA -0.055 4.424 4.470 0.014 0.000 0.231 113 S C 1.713 176.310 174.600 -0.005 0.000 1.022 113 S CA 0.903 59.101 58.200 -0.003 0.000 0.983 113 S CB 0.007 63.200 63.200 -0.012 0.000 0.803 113 S HN 0.294 nan 8.310 nan 0.000 0.480 114 L N -0.005 121.216 121.223 -0.003 0.000 2.640 114 L HA 0.340 4.689 4.340 0.014 0.000 0.230 114 L C 0.322 177.192 176.870 -0.001 0.000 1.123 114 L CA -0.093 54.744 54.840 -0.004 0.000 0.900 114 L CB -0.108 41.949 42.059 -0.005 0.000 1.146 114 L HN 0.117 nan 8.230 nan 0.000 0.484 115 R N 0.621 121.123 120.500 0.003 0.000 3.423 115 R HA -0.127 4.221 4.340 0.014 0.000 0.271 115 R C -0.923 175.377 176.300 0.000 0.000 1.093 115 R CA 0.410 56.511 56.100 0.001 0.000 0.730 115 R CB -1.975 28.324 30.300 -0.003 0.000 1.190 115 R HN 0.281 nan 8.270 nan 0.000 0.437 116 L N -0.044 121.183 121.223 0.006 0.000 2.401 116 L HA 0.433 4.781 4.340 0.014 0.000 0.266 116 L C 0.753 177.628 176.870 0.008 0.000 0.991 116 L CA -0.938 53.904 54.840 0.004 0.000 0.818 116 L CB 2.214 44.278 42.059 0.008 0.000 1.321 116 L HN 0.180 nan 8.230 nan 0.000 0.413 117 S N 0.671 116.364 115.700 -0.012 0.000 2.585 117 S HA 0.227 4.705 4.470 0.014 0.000 0.273 117 S C 1.030 175.606 174.600 -0.041 0.000 1.339 117 S CA -0.818 57.367 58.200 -0.025 0.000 1.028 117 S CB 1.643 64.814 63.200 -0.048 0.000 0.906 117 S HN 0.344 nan 8.310 nan 0.000 0.528 118 V N 2.082 121.953 119.914 -0.071 0.000 2.343 118 V HA -0.151 3.977 4.120 0.014 0.000 0.247 118 V C 2.909 178.820 176.094 -0.306 0.000 1.051 118 V CA 2.271 64.468 62.300 -0.172 0.000 1.036 118 V CB -1.273 30.334 31.823 -0.361 0.000 0.654 118 V HN 1.059 nan 8.190 nan 0.000 0.451 119 S N 0.410 115.945 115.700 -0.275 0.000 2.359 119 S HA -0.295 4.183 4.470 0.014 0.000 0.223 119 S C 2.080 176.516 174.600 -0.272 0.000 1.039 119 S CA 2.290 60.312 58.200 -0.297 0.000 1.042 119 S CB -0.342 62.736 63.200 -0.205 0.000 0.915 119 S HN 0.886 nan 8.310 nan 0.000 0.439 120 E N 0.217 120.311 120.200 -0.176 0.000 2.106 120 E HA -0.134 4.224 4.350 0.014 0.000 0.192 120 E C 2.205 178.730 176.600 -0.126 0.000 0.984 120 E CA 1.151 57.463 56.400 -0.146 0.000 0.806 120 E CB -0.468 29.176 29.700 -0.092 0.000 0.750 120 E HN 0.551 nan 8.360 nan 0.000 0.458 121 M N 0.665 120.220 119.600 -0.075 0.000 2.213 121 M HA -0.078 4.411 4.480 0.014 0.000 0.263 121 M C 2.266 178.554 176.300 -0.021 0.000 1.062 121 M CA 1.259 56.574 55.300 0.025 0.000 1.105 121 M CB -0.184 32.537 32.600 0.201 0.000 1.385 121 M HN 0.161 nan 8.290 nan 0.000 0.417 122 L N -1.235 119.855 121.223 -0.222 0.000 2.313 122 L HA 0.000 4.348 4.340 0.014 0.000 0.214 122 L C 1.790 178.352 176.870 -0.513 0.000 1.119 122 L CA 1.026 55.640 54.840 -0.377 0.000 0.809 122 L CB -0.180 41.504 42.059 -0.625 0.000 0.933 122 L HN 0.569 nan 8.230 nan 0.000 0.449 123 G N -2.641 105.883 108.800 -0.460 0.000 3.751 123 G HA2 -0.038 3.931 3.960 0.014 0.000 0.216 123 G HA3 -0.038 3.931 3.960 0.014 0.000 0.216 123 G C 0.880 175.595 174.900 -0.309 0.000 0.911 123 G CA -0.113 44.716 45.100 -0.452 0.000 0.869 123 G HN 0.250 nan 8.290 nan 0.000 0.462 124 G N 0.157 108.765 108.800 -0.320 0.000 2.356 124 G HA2 -0.345 3.623 3.960 0.014 0.000 0.296 124 G HA3 -0.345 3.623 3.960 0.014 0.000 0.296 124 G C 0.767 175.569 174.900 -0.162 0.000 1.022 124 G CA 1.234 46.207 45.100 -0.213 0.000 0.961 124 G HN 1.229 nan 8.290 nan 0.000 0.510 125 Y N 0.022 120.159 120.300 -0.272 0.000 2.145 125 Y HA 0.174 4.734 4.550 0.015 0.000 0.286 125 Y C 1.840 177.660 175.900 -0.133 0.000 1.145 125 Y CA 2.513 60.503 58.100 -0.183 0.000 1.148 125 Y CB 0.246 38.603 38.460 -0.171 0.000 0.981 125 Y HN 0.479 nan 8.280 nan 0.000 0.507 126 T N -1.869 112.606 114.554 -0.133 0.000 2.696 126 T HA 0.251 4.609 4.350 0.014 0.000 0.291 126 T C -0.616 174.012 174.700 -0.120 0.000 1.095 126 T CA -0.170 61.827 62.100 -0.172 0.000 1.026 126 T CB 1.248 70.067 68.868 -0.081 0.000 1.390 126 T HN 0.290 nan 8.240 nan 0.000 0.513 127 D N 0.067 120.397 120.400 -0.117 0.000 2.469 127 D HA 0.192 4.841 4.640 0.014 0.000 0.215 127 D C 0.494 176.708 176.300 -0.143 0.000 1.154 127 D CA -0.275 53.668 54.000 -0.094 0.000 0.832 127 D CB 0.276 41.048 40.800 -0.045 0.000 1.008 127 D HN 0.730 nan 8.370 nan 0.000 0.506 128 R N -1.426 118.964 120.500 -0.183 0.000 2.712 128 R HA 0.650 4.998 4.340 0.014 0.000 0.272 128 R C -1.587 174.637 176.300 -0.127 0.000 1.032 128 R CA -0.897 55.051 56.100 -0.253 0.000 0.874 128 R CB 0.963 30.896 30.300 -0.611 0.000 1.256 128 R HN -0.069 nan 8.270 nan 0.000 0.468 129 M N 1.076 120.624 119.600 -0.086 0.000 2.572 129 M HA 0.512 5.001 4.480 0.014 0.000 0.299 129 M C -0.480 175.812 176.300 -0.014 0.000 1.205 129 M CA -1.039 54.248 55.300 -0.022 0.000 0.876 129 M CB 2.978 35.591 32.600 0.021 0.000 1.728 129 M HN 0.498 nan 8.290 nan 0.000 0.458 130 R N 0.571 121.074 120.500 0.005 0.000 2.582 130 R HA 0.539 4.887 4.340 0.014 0.000 0.271 130 R C -0.990 175.320 176.300 0.017 0.000 1.078 130 R CA -0.420 55.685 56.100 0.008 0.000 1.127 130 R CB 0.921 31.231 30.300 0.016 0.000 1.038 130 R HN 0.397 nan 8.270 nan 0.000 0.500 131 V N 1.239 121.152 119.914 -0.002 0.000 2.483 131 V HA 0.246 4.374 4.120 0.014 0.000 0.295 131 V C 0.002 176.059 176.094 -0.062 0.000 1.035 131 V CA -0.398 61.893 62.300 -0.014 0.000 0.896 131 V CB 1.722 33.531 31.823 -0.023 0.000 0.986 131 V HN 0.750 nan 8.190 nan 0.000 0.447 132 S N 2.613 118.291 115.700 -0.037 0.000 2.473 132 S HA 0.580 5.059 4.470 0.014 0.000 0.307 132 S C -1.075 173.475 174.600 -0.084 0.000 1.094 132 S CA -0.531 57.628 58.200 -0.069 0.000 1.070 132 S CB 0.756 64.007 63.200 0.084 0.000 1.019 132 S HN 0.875 nan 8.310 nan 0.000 0.480 133 H N 4.062 122.954 119.070 -0.296 0.000 2.466 133 H HA 0.526 5.091 4.556 0.015 0.000 0.338 133 H C -0.384 174.919 175.328 -0.042 0.000 1.091 133 H CA -0.528 55.421 56.048 -0.165 0.000 1.207 133 H CB 0.922 30.604 29.762 -0.135 0.000 1.466 133 H HN 0.623 nan 8.280 nan 0.000 0.493 134 M N 6.094 125.328 119.600 -0.610 0.000 2.120 134 M HA 0.199 4.688 4.480 0.014 0.000 0.354 134 M C -0.712 175.328 176.300 -0.433 0.000 1.287 134 M CA -0.212 54.826 55.300 -0.436 0.000 1.103 134 M CB 0.773 33.148 32.600 -0.375 0.000 1.623 134 M HN 0.377 nan 8.290 nan 0.000 0.471 135 L N 3.425 124.550 121.223 -0.164 0.000 2.255 135 L HA 0.467 4.816 4.340 0.014 0.000 0.289 135 L C 0.867 177.701 176.870 -0.060 0.000 1.046 135 L CA -0.532 54.282 54.840 -0.042 0.000 0.816 135 L CB 0.879 42.962 42.059 0.040 0.000 1.197 135 L HN 0.788 nan 8.230 nan 0.000 0.427 136 G N 2.171 110.938 108.800 -0.056 0.000 2.599 136 G HA2 0.342 4.311 3.960 0.014 0.000 0.264 136 G HA3 0.342 4.311 3.960 0.014 0.000 0.264 136 G C -0.228 174.705 174.900 0.055 0.000 1.200 136 G CA -0.567 44.478 45.100 -0.091 0.000 0.896 136 G HN 0.212 nan 8.290 nan 0.000 0.536 137 F N 0.237 120.168 119.950 -0.031 0.000 2.589 137 F HA 0.349 4.884 4.527 0.013 0.000 0.352 137 F C 0.907 176.692 175.800 -0.025 0.000 1.168 137 F CA -0.165 57.812 58.000 -0.037 0.000 1.353 137 F CB 0.338 39.301 39.000 -0.061 0.000 1.116 137 F HN 0.391 nan 8.300 nan 0.000 0.608 138 D N -0.548 119.965 120.400 0.189 0.000 3.036 138 D HA 0.019 4.668 4.640 0.014 0.000 0.295 138 D C -1.800 174.533 176.300 0.055 0.000 1.180 138 D CA -0.650 53.408 54.000 0.097 0.000 0.726 138 D CB 1.005 41.855 40.800 0.083 0.000 1.270 138 D HN 0.265 nan 8.370 nan 0.000 0.445 139 D N 1.436 121.858 120.400 0.036 0.000 2.472 139 D HA 0.123 4.772 4.640 0.014 0.000 0.237 139 D C -1.399 174.915 176.300 0.023 0.000 1.141 139 D CA -0.694 53.318 54.000 0.020 0.000 0.875 139 D CB 0.410 41.220 40.800 0.017 0.000 1.192 139 D HN 0.093 nan 8.370 nan 0.000 0.450 140 P HA -0.225 nan 4.420 nan 0.000 0.214 140 P C 1.628 178.937 177.300 0.015 0.000 1.169 140 P CA 1.629 64.739 63.100 0.015 0.000 0.908 140 P CB 0.023 31.728 31.700 0.008 0.000 0.791 141 V N -1.832 118.087 119.914 0.009 0.000 2.392 141 V HA -0.279 3.849 4.120 0.014 0.000 0.249 141 V C 1.955 178.057 176.094 0.013 0.000 1.059 141 V CA 1.872 64.175 62.300 0.006 0.000 1.051 141 V CB -1.532 30.293 31.823 0.002 0.000 0.658 141 V HN 0.088 nan 8.190 nan 0.000 0.455 142 K N -0.216 120.197 120.400 0.021 0.000 2.097 142 K HA 0.049 4.378 4.320 0.014 0.000 0.205 142 K C 2.220 178.842 176.600 0.037 0.000 1.050 142 K CA 1.804 58.109 56.287 0.030 0.000 0.938 142 K CB -0.289 32.233 32.500 0.036 0.000 0.718 142 K HN 0.476 nan 8.250 nan 0.000 0.442 143 M N 0.412 120.034 119.600 0.037 0.000 2.132 143 M HA -0.138 4.350 4.480 0.014 0.000 0.263 143 M C 2.186 178.496 176.300 0.017 0.000 1.065 143 M CA 1.196 56.519 55.300 0.038 0.000 1.122 143 M CB -0.153 32.474 32.600 0.045 0.000 1.365 143 M HN -0.085 nan 8.290 nan 0.000 0.411 144 V N 0.441 120.365 119.914 0.018 0.000 2.343 144 V HA -0.242 3.886 4.120 0.014 0.000 0.247 144 V C 2.637 178.755 176.094 0.040 0.000 1.051 144 V CA 1.999 64.314 62.300 0.026 0.000 1.036 144 V CB -1.253 30.573 31.823 0.005 0.000 0.654 144 V HN 0.512 nan 8.190 nan 0.000 0.451 145 A N -0.005 122.832 122.820 0.029 0.000 1.933 145 A HA -0.259 4.070 4.320 0.014 0.000 0.218 145 A C 2.194 179.808 177.584 0.050 0.000 1.175 145 A CA 2.059 54.118 52.037 0.037 0.000 0.628 145 A CB -0.488 18.528 19.000 0.027 0.000 0.814 145 A HN 0.562 nan 8.150 nan 0.000 0.444 146 E N 0.351 120.577 120.200 0.044 0.000 2.077 146 E HA -0.066 4.293 4.350 0.014 0.000 0.193 146 E C 2.002 178.624 176.600 0.036 0.000 0.989 146 E CA 1.628 58.062 56.400 0.057 0.000 0.800 146 E CB -0.481 29.268 29.700 0.080 0.000 0.746 146 E HN 0.462 nan 8.360 nan 0.000 0.452 147 A N 0.552 123.333 122.820 -0.065 0.000 1.902 147 A HA -0.209 4.119 4.320 0.014 0.000 0.217 147 A C 2.229 179.762 177.584 -0.085 0.000 1.181 147 A CA 1.764 53.581 52.037 -0.367 0.000 0.623 147 A CB -0.677 17.887 19.000 -0.727 0.000 0.818 147 A HN 0.426 nan 8.150 nan 0.000 0.443 148 E N -0.476 119.840 120.200 0.193 0.000 2.072 148 E HA -0.219 4.139 4.350 0.014 0.000 0.191 148 E C 2.304 179.008 176.600 0.174 0.000 0.985 148 E CA 1.128 57.733 56.400 0.342 0.000 0.801 148 E CB -0.139 29.709 29.700 0.246 0.000 0.750 148 E HN 0.586 nan 8.360 nan 0.000 0.452 149 R N 0.467 121.031 120.500 0.108 0.000 2.073 149 R HA -0.149 4.199 4.340 0.014 0.000 0.234 149 R C 2.365 178.709 176.300 0.072 0.000 1.134 149 R CA 1.677 57.817 56.100 0.067 0.000 0.952 149 R CB -0.310 30.022 30.300 0.054 0.000 0.850 149 R HN 0.236 nan 8.270 nan 0.000 0.433 150 I N 0.241 120.885 120.570 0.124 0.000 2.226 150 I HA -0.268 3.910 4.170 0.014 0.000 0.245 150 I C 2.819 179.071 176.117 0.226 0.000 1.100 150 I CA 1.310 62.728 61.300 0.197 0.000 1.374 150 I CB -0.274 37.808 38.000 0.135 0.000 1.057 150 I HN 0.262 nan 8.210 nan 0.000 0.413 151 R N 0.782 121.428 120.500 0.242 0.000 2.075 151 R HA -0.154 4.195 4.340 0.014 0.000 0.232 151 R C 2.219 178.580 176.300 0.103 0.000 1.126 151 R CA 1.271 57.481 56.100 0.183 0.000 0.963 151 R CB 0.018 30.407 30.300 0.147 0.000 0.858 151 R HN 0.211 nan 8.270 nan 0.000 0.435 152 E N -0.200 120.052 120.200 0.087 0.000 2.072 152 E HA -0.111 4.247 4.350 0.014 0.000 0.191 152 E C 1.943 178.511 176.600 -0.052 0.000 0.985 152 E CA 1.724 58.145 56.400 0.035 0.000 0.801 152 E CB -0.246 29.478 29.700 0.040 0.000 0.750 152 E HN 0.381 nan 8.360 nan 0.000 0.452 153 T N 0.111 114.578 114.554 -0.144 0.000 2.770 153 T HA -0.101 4.257 4.350 0.014 0.000 0.263 153 T C 1.297 175.683 174.700 -0.523 0.000 1.039 153 T CA 1.177 63.027 62.100 -0.417 0.000 1.142 153 T CB -0.223 68.211 68.868 -0.724 0.000 0.868 153 T HN 0.195 nan 8.240 nan 0.000 0.435 154 Y N -0.073 120.220 120.300 -0.011 0.000 2.444 154 Y HA 0.461 5.020 4.550 0.015 0.000 0.249 154 Y C 1.863 177.756 175.900 -0.012 0.000 1.134 154 Y CA -0.339 57.750 58.100 -0.018 0.000 1.261 154 Y CB 0.159 38.587 38.460 -0.053 0.000 1.143 154 Y HN 0.302 nan 8.280 nan 0.000 0.523 155 G N 1.127 109.986 108.800 0.098 0.000 2.148 155 G HA2 -0.312 3.657 3.960 0.014 0.000 0.254 155 G HA3 -0.312 3.657 3.960 0.014 0.000 0.254 155 G C 0.134 175.054 174.900 0.034 0.000 0.981 155 G CA 0.026 45.164 45.100 0.064 0.000 0.670 155 G HN 0.323 nan 8.290 nan 0.000 0.528 156 I N 0.703 121.281 120.570 0.014 0.000 2.587 156 I HA 0.093 4.271 4.170 0.014 0.000 0.284 156 I C 1.178 177.164 176.117 -0.218 0.000 1.134 156 I CA 0.519 61.736 61.300 -0.138 0.000 1.410 156 I CB 0.468 38.320 38.000 -0.247 0.000 1.392 156 I HN 0.206 nan 8.210 nan 0.000 0.545 157 N N 3.118 121.700 118.700 -0.196 0.000 2.187 157 N HA 0.114 4.862 4.740 0.014 0.000 0.212 157 N C -0.677 174.745 175.510 -0.146 0.000 1.152 157 N CA -0.015 52.963 53.050 -0.121 0.000 0.872 157 N CB 0.737 39.211 38.487 -0.021 0.000 1.025 157 N HN 0.522 nan 8.380 nan 0.000 0.514 158 T N 0.405 114.753 114.554 -0.343 0.000 2.841 158 T HA 0.454 4.812 4.350 0.014 0.000 0.285 158 T C -1.216 173.213 174.700 -0.451 0.000 0.991 158 T CA -0.325 61.671 62.100 -0.174 0.000 0.966 158 T CB 1.153 70.026 68.868 0.008 0.000 0.962 158 T HN -0.100 nan 8.240 nan 0.000 0.438 159 F N 1.934 121.908 119.950 0.040 0.000 2.547 159 F HA 0.523 5.058 4.527 0.013 0.000 0.316 159 F C 0.236 175.898 175.800 -0.230 0.000 1.121 159 F CA -1.059 56.908 58.000 -0.055 0.000 0.911 159 F CB 2.052 41.021 39.000 -0.050 0.000 1.179 159 F HN 0.266 nan 8.300 nan 0.000 0.443 160 K N 3.513 123.753 120.400 -0.266 0.000 2.316 160 K HA 0.604 4.932 4.320 0.014 0.000 0.267 160 K C -1.376 175.050 176.600 -0.289 0.000 1.025 160 K CA -0.428 55.457 56.287 -0.670 0.000 0.896 160 K CB 0.992 32.914 32.500 -0.963 0.000 1.124 160 K HN 0.517 nan 8.250 nan 0.000 0.451 161 V N 5.336 125.144 119.914 -0.177 0.000 2.488 161 V HA 0.136 4.264 4.120 0.014 0.000 0.277 161 V C 0.249 176.294 176.094 -0.082 0.000 1.046 161 V CA -0.599 61.660 62.300 -0.070 0.000 0.986 161 V CB 0.947 32.774 31.823 0.006 0.000 0.989 161 V HN 0.655 nan 8.190 nan 0.000 0.475 162 K N 4.502 124.868 120.400 -0.057 0.000 2.339 162 K HA 0.411 4.739 4.320 0.014 0.000 0.286 162 K C -0.061 176.654 176.600 0.191 0.000 1.050 162 K CA 0.105 56.360 56.287 -0.054 0.000 0.956 162 K CB 1.413 33.779 32.500 -0.223 0.000 0.990 162 K HN 0.669 nan 8.250 nan 0.000 0.475 163 V N -1.542 118.408 119.914 0.061 0.000 3.119 163 V HA 0.900 5.029 4.120 0.014 0.000 0.309 163 V C 0.658 176.547 176.094 -0.342 0.000 1.304 163 V CA -0.113 62.132 62.300 -0.092 0.000 1.057 163 V CB 1.343 32.962 31.823 -0.340 0.000 1.150 163 V HN 0.807 nan 8.190 nan 0.000 0.474 164 G N 0.040 108.217 108.800 -1.039 0.000 2.148 164 G HA2 -0.114 3.854 3.960 0.014 0.000 0.157 164 G HA3 -0.114 3.854 3.960 0.014 0.000 0.157 164 G C 0.100 174.764 174.900 -0.394 0.000 1.012 164 G CA 0.088 44.470 45.100 -1.196 0.000 0.677 164 G HN 0.856 nan 8.290 nan 0.000 0.506 165 R N -0.431 119.978 120.500 -0.152 0.000 2.607 165 R HA 0.818 5.167 4.340 0.014 0.000 0.261 165 R C 0.198 176.636 176.300 0.230 0.000 1.051 165 R CA -0.630 55.416 56.100 -0.089 0.000 1.110 165 R CB 0.917 30.974 30.300 -0.405 0.000 1.158 165 R HN 0.186 nan 8.270 nan 0.000 0.543 166 R N 0.846 121.394 120.500 0.079 0.000 2.621 166 R HA 0.373 4.722 4.340 0.014 0.000 0.292 166 R C -2.296 174.009 176.300 0.009 0.000 0.969 166 R CA -1.786 54.358 56.100 0.073 0.000 0.887 166 R CB 1.503 31.842 30.300 0.064 0.000 1.180 166 R HN 0.444 nan 8.270 nan 0.000 0.450 167 P HA 0.052 nan 4.420 nan 0.000 0.272 167 P C 0.747 178.051 177.300 0.008 0.000 1.240 167 P CA -0.546 62.548 63.100 -0.010 0.000 0.791 167 P CB 0.695 32.379 31.700 -0.027 0.000 0.978 168 V N 0.290 120.163 119.914 -0.069 0.000 2.407 168 V HA -0.257 3.871 4.120 0.014 0.000 0.248 168 V C 2.100 178.178 176.094 -0.026 0.000 1.055 168 V CA 1.744 63.969 62.300 -0.125 0.000 1.049 168 V CB -0.963 30.567 31.823 -0.489 0.000 0.662 168 V HN 0.534 nan 8.190 nan 0.000 0.455 169 Q N -0.512 119.261 119.800 -0.045 0.000 2.248 169 Q HA -0.214 4.135 4.340 0.014 0.000 0.208 169 Q C 1.973 177.981 176.000 0.014 0.000 0.984 169 Q CA 1.398 57.191 55.803 -0.018 0.000 0.875 169 Q CB -0.684 28.038 28.738 -0.027 0.000 0.910 169 Q HN 0.603 nan 8.270 nan 0.000 0.433 170 L N 0.423 121.658 121.223 0.021 0.000 2.017 170 L HA -0.185 4.163 4.340 0.014 0.000 0.208 170 L C 1.195 178.090 176.870 0.041 0.000 1.073 170 L CA 2.019 56.868 54.840 0.014 0.000 0.745 170 L CB -0.515 41.536 42.059 -0.014 0.000 0.894 170 L HN 0.121 nan 8.230 nan 0.000 0.432 171 D N -1.114 119.349 120.400 0.105 0.000 2.137 171 D HA -0.117 4.532 4.640 0.014 0.000 0.202 171 D C 2.178 178.568 176.300 0.150 0.000 0.970 171 D CA 1.800 55.892 54.000 0.152 0.000 0.837 171 D CB -0.326 40.660 40.800 0.310 0.000 0.981 171 D HN 0.556 nan 8.370 nan 0.000 0.475 172 T N -0.705 113.931 114.554 0.138 0.000 2.881 172 T HA -0.012 4.346 4.350 0.014 0.000 0.270 172 T C 2.061 176.799 174.700 0.063 0.000 1.068 172 T CA 1.273 63.431 62.100 0.097 0.000 1.131 172 T CB -0.190 68.706 68.868 0.046 0.000 0.871 172 T HN 0.066 nan 8.240 nan 0.000 0.479 173 A N 0.952 123.801 122.820 0.047 0.000 1.968 173 A HA 0.182 4.510 4.320 0.014 0.000 0.217 173 A C 2.581 180.187 177.584 0.036 0.000 1.169 173 A CA 1.166 53.221 52.037 0.031 0.000 0.638 173 A CB -0.889 18.122 19.000 0.018 0.000 0.812 173 A HN 0.407 nan 8.150 nan 0.000 0.446 174 V N -0.285 119.657 119.914 0.046 0.000 2.261 174 V HA -0.227 3.901 4.120 0.014 0.000 0.246 174 V C 2.590 178.717 176.094 0.055 0.000 1.047 174 V CA 2.067 64.395 62.300 0.046 0.000 1.015 174 V CB -0.782 31.074 31.823 0.054 0.000 0.642 174 V HN 0.369 nan 8.190 nan 0.000 0.446 175 V N 0.093 120.051 119.914 0.073 0.000 2.343 175 V HA -0.291 3.837 4.120 0.014 0.000 0.247 175 V C 2.533 178.672 176.094 0.074 0.000 1.051 175 V CA 2.478 64.826 62.300 0.081 0.000 1.036 175 V CB -0.850 31.034 31.823 0.100 0.000 0.654 175 V HN 0.504 nan 8.190 nan 0.000 0.451 176 R N 0.224 120.760 120.500 0.060 0.000 2.092 176 R HA -0.127 4.221 4.340 0.014 0.000 0.231 176 R C 2.290 178.613 176.300 0.038 0.000 1.119 176 R CA 1.524 57.653 56.100 0.048 0.000 0.970 176 R CB -0.424 29.897 30.300 0.035 0.000 0.864 176 R HN 0.484 nan 8.270 nan 0.000 0.440 177 A N 1.003 123.842 122.820 0.031 0.000 1.902 177 A HA -0.124 4.204 4.320 0.014 0.000 0.217 177 A C 2.160 179.756 177.584 0.020 0.000 1.181 177 A CA 1.182 53.226 52.037 0.012 0.000 0.623 177 A CB -0.528 18.475 19.000 0.006 0.000 0.818 177 A HN 0.341 nan 8.150 nan 0.000 0.443 178 L N -1.230 120.033 121.223 0.065 0.000 2.046 178 L HA -0.184 4.164 4.340 0.014 0.000 0.208 178 L C 2.770 179.757 176.870 0.196 0.000 1.077 178 L CA 1.735 56.665 54.840 0.150 0.000 0.747 178 L CB -0.396 41.742 42.059 0.132 0.000 0.896 178 L HN 0.361 nan 8.230 nan 0.000 0.432 179 R N 0.619 121.198 120.500 0.132 0.000 2.115 179 R HA -0.145 4.204 4.340 0.014 0.000 0.230 179 R C 2.000 178.349 176.300 0.081 0.000 1.111 179 R CA 1.448 57.624 56.100 0.126 0.000 0.976 179 R CB -0.228 30.129 30.300 0.094 0.000 0.870 179 R HN 0.410 nan 8.270 nan 0.000 0.445 180 E N -0.751 119.469 120.200 0.034 0.000 2.107 180 E HA -0.162 4.196 4.350 0.014 0.000 0.191 180 E C 1.925 178.489 176.600 -0.060 0.000 0.982 180 E CA 0.927 57.324 56.400 -0.005 0.000 0.809 180 E CB -0.095 29.595 29.700 -0.016 0.000 0.756 180 E HN 0.095 nan 8.360 nan 0.000 0.459 181 R N 0.522 120.944 120.500 -0.130 0.000 2.073 181 R HA -0.080 4.268 4.340 0.014 0.000 0.229 181 R C 1.347 177.356 176.300 -0.484 0.000 1.120 181 R CA 1.491 57.369 56.100 -0.369 0.000 0.967 181 R CB -0.233 29.716 30.300 -0.585 0.000 0.862 181 R HN 0.109 nan 8.270 nan 0.000 0.436 182 F N -0.519 119.440 119.950 0.015 0.000 2.731 182 F HA 0.427 4.962 4.527 0.014 0.000 0.298 182 F C 1.544 177.370 175.800 0.044 0.000 1.106 182 F CA 0.423 58.444 58.000 0.036 0.000 1.329 182 F CB 0.097 39.130 39.000 0.055 0.000 1.100 182 F HN 0.324 nan 8.300 nan 0.000 0.592 183 G N 1.602 110.503 108.800 0.168 0.000 2.564 183 G HA2 -0.356 3.613 3.960 0.014 0.000 0.273 183 G HA3 -0.356 3.613 3.960 0.014 0.000 0.273 183 G C 0.618 175.601 174.900 0.139 0.000 1.242 183 G CA 0.331 45.503 45.100 0.121 0.000 0.951 183 G HN 0.395 nan 8.290 nan 0.000 0.564 184 D N 0.888 121.351 120.400 0.105 0.000 2.336 184 D HA 0.334 4.982 4.640 0.014 0.000 0.229 184 D C 1.956 178.317 176.300 0.102 0.000 1.061 184 D CA 1.216 55.272 54.000 0.094 0.000 0.875 184 D CB -0.265 40.575 40.800 0.066 0.000 0.904 184 D HN 0.942 nan 8.370 nan 0.000 0.525 185 A N 0.928 123.826 122.820 0.131 0.000 2.167 185 A HA 0.200 4.528 4.320 0.014 0.000 0.214 185 A C 1.441 179.095 177.584 0.117 0.000 1.151 185 A CA 0.188 52.300 52.037 0.126 0.000 0.735 185 A CB -0.440 18.655 19.000 0.158 0.000 0.802 185 A HN 0.564 nan 8.150 nan 0.000 0.467 186 I N -4.360 116.290 120.570 0.133 0.000 2.892 186 I HA 0.617 4.796 4.170 0.014 0.000 0.306 186 I C -0.969 175.228 176.117 0.133 0.000 1.078 186 I CA -1.008 60.363 61.300 0.119 0.000 1.032 186 I CB 1.889 39.960 38.000 0.119 0.000 1.229 186 I HN -0.068 nan 8.210 nan 0.000 0.435 187 E N 4.068 124.350 120.200 0.137 0.000 2.231 187 E HA 0.674 5.032 4.350 0.014 0.000 0.277 187 E C -1.291 175.451 176.600 0.236 0.000 0.999 187 E CA -0.763 55.731 56.400 0.158 0.000 0.827 187 E CB 2.580 32.369 29.700 0.148 0.000 1.101 187 E HN 0.452 nan 8.360 nan 0.000 0.393 188 L N 3.307 124.677 121.223 0.245 0.000 2.422 188 L HA 0.558 4.906 4.340 0.014 0.000 0.264 188 L C -1.015 176.071 176.870 0.361 0.000 0.984 188 L CA -0.930 54.074 54.840 0.274 0.000 0.819 188 L CB 1.132 43.305 42.059 0.190 0.000 1.330 188 L HN 0.651 nan 8.230 nan 0.000 0.410 189 Y N 1.085 121.454 120.300 0.114 0.000 2.670 189 Y HA 0.852 5.409 4.550 0.012 0.000 0.334 189 Y C -1.117 174.830 175.900 0.078 0.000 1.185 189 Y CA -1.394 56.772 58.100 0.109 0.000 1.053 189 Y CB 1.556 40.132 38.460 0.193 0.000 1.298 189 Y HN 0.256 nan 8.280 nan 0.000 0.459 190 V N -1.020 118.980 119.914 0.144 0.000 2.962 190 V HA 0.728 4.856 4.120 0.014 0.000 0.313 190 V C -1.699 174.359 176.094 -0.060 0.000 1.099 190 V CA -0.562 61.733 62.300 -0.007 0.000 0.971 190 V CB 1.983 33.838 31.823 0.053 0.000 1.028 190 V HN 0.892 nan 8.190 nan 0.000 0.430 191 D N 1.863 122.176 120.400 -0.145 0.000 2.686 191 D HA 0.550 5.198 4.640 0.014 0.000 0.249 191 D C 0.645 176.813 176.300 -0.220 0.000 1.260 191 D CA 0.245 54.136 54.000 -0.183 0.000 0.910 191 D CB 1.975 42.647 40.800 -0.213 0.000 1.323 191 D HN 0.883 nan 8.370 nan 0.000 0.561 192 G N 2.550 111.202 108.800 -0.247 0.000 2.939 192 G HA2 -0.047 3.921 3.960 0.014 0.000 0.210 192 G HA3 -0.047 3.921 3.960 0.014 0.000 0.210 192 G C 0.605 175.376 174.900 -0.215 0.000 1.160 192 G CA -0.376 44.511 45.100 -0.353 0.000 0.770 192 G HN 0.727 nan 8.290 nan 0.000 0.543 193 N N 0.445 119.053 118.700 -0.153 0.000 2.714 193 N HA -0.226 4.523 4.740 0.014 0.000 0.252 193 N C 0.760 176.244 175.510 -0.043 0.000 1.014 193 N CA 0.688 53.678 53.050 -0.100 0.000 0.735 193 N CB -0.584 37.848 38.487 -0.092 0.000 0.924 193 N HN 0.586 nan 8.380 nan 0.000 0.540 194 R N -4.770 115.721 120.500 -0.016 0.000 4.000 194 R HA -0.240 4.108 4.340 0.014 0.000 0.362 194 R C 1.408 177.728 176.300 0.034 0.000 1.183 194 R CA 0.856 56.977 56.100 0.036 0.000 1.011 194 R CB -2.259 28.065 30.300 0.040 0.000 1.501 194 R HN 0.519 nan 8.270 nan 0.000 0.553 195 G N 0.057 108.836 108.800 -0.035 0.000 2.421 195 G HA2 -0.131 3.838 3.960 0.014 0.000 0.217 195 G HA3 -0.131 3.838 3.960 0.014 0.000 0.217 195 G C 0.308 175.267 174.900 0.099 0.000 1.143 195 G CA 0.486 45.565 45.100 -0.036 0.000 0.784 195 G HN 0.173 nan 8.290 nan 0.000 0.541 196 W N 0.859 122.200 121.300 0.069 0.000 2.497 196 W HA 0.623 5.290 4.660 0.013 0.000 0.359 196 W C 0.690 177.242 176.519 0.054 0.000 1.131 196 W CA -1.587 55.790 57.345 0.054 0.000 1.280 196 W CB 0.635 30.131 29.460 0.059 0.000 1.319 196 W HN 0.083 nan 8.180 nan 0.000 0.626 197 S N 0.248 116.113 115.700 0.275 0.000 2.645 197 S HA 0.504 4.983 4.470 0.014 0.000 0.266 197 S C 0.934 175.627 174.600 0.156 0.000 1.258 197 S CA -0.020 58.274 58.200 0.156 0.000 0.990 197 S CB 1.329 64.580 63.200 0.085 0.000 0.967 197 S HN 0.543 nan 8.310 nan 0.000 0.556 198 A N 1.272 124.155 122.820 0.105 0.000 1.933 198 A HA 0.143 4.472 4.320 0.014 0.000 0.218 198 A C 2.360 179.976 177.584 0.054 0.000 1.175 198 A CA 1.763 53.853 52.037 0.089 0.000 0.628 198 A CB -1.673 17.351 19.000 0.040 0.000 0.814 198 A HN 1.310 nan 8.150 nan 0.000 0.444 199 A N -0.122 122.712 122.820 0.023 0.000 1.902 199 A HA -0.172 4.157 4.320 0.014 0.000 0.217 199 A C 1.917 179.466 177.584 -0.058 0.000 1.181 199 A CA 1.641 53.670 52.037 -0.013 0.000 0.623 199 A CB -0.518 18.472 19.000 -0.017 0.000 0.818 199 A HN 0.639 nan 8.150 nan 0.000 0.443 200 E N -0.099 120.051 120.200 -0.083 0.000 2.106 200 E HA -0.107 4.252 4.350 0.014 0.000 0.192 200 E C 2.295 178.679 176.600 -0.360 0.000 0.984 200 E CA 1.208 57.456 56.400 -0.253 0.000 0.806 200 E CB -0.160 29.354 29.700 -0.311 0.000 0.750 200 E HN 0.573 nan 8.360 nan 0.000 0.458 201 S N 1.162 116.805 115.700 -0.096 0.000 2.370 201 S HA -0.164 4.314 4.470 0.014 0.000 0.226 201 S C 1.933 176.545 174.600 0.020 0.000 1.033 201 S CA 0.831 59.082 58.200 0.085 0.000 1.011 201 S CB -0.223 63.185 63.200 0.346 0.000 0.852 201 S HN 0.143 nan 8.310 nan 0.000 0.457 202 L N 1.952 123.182 121.223 0.011 0.000 2.017 202 L HA -0.023 4.325 4.340 0.014 0.000 0.208 202 L C 2.223 179.069 176.870 -0.040 0.000 1.073 202 L CA 1.697 56.543 54.840 0.011 0.000 0.745 202 L CB -0.456 41.606 42.059 0.006 0.000 0.894 202 L HN 0.112 nan 8.230 nan 0.000 0.432 203 R N -0.629 119.812 120.500 -0.099 0.000 2.096 203 R HA -0.111 4.238 4.340 0.014 0.000 0.235 203 R C 2.260 178.472 176.300 -0.148 0.000 1.127 203 R CA 1.263 57.292 56.100 -0.119 0.000 0.968 203 R CB -0.661 29.551 30.300 -0.146 0.000 0.861 203 R HN 0.533 nan 8.270 nan 0.000 0.440 204 A N 0.985 123.652 122.820 -0.255 0.000 1.877 204 A HA -0.149 4.179 4.320 0.014 0.000 0.216 204 A C 2.103 179.654 177.584 -0.055 0.000 1.186 204 A CA 1.260 53.142 52.037 -0.259 0.000 0.620 204 A CB -0.272 18.343 19.000 -0.641 0.000 0.822 204 A HN 0.092 nan 8.150 nan 0.000 0.443 205 M N -0.610 118.996 119.600 0.010 0.000 2.159 205 M HA -0.057 4.432 4.480 0.014 0.000 0.263 205 M C 2.097 178.421 176.300 0.040 0.000 1.063 205 M CA 1.163 56.507 55.300 0.073 0.000 1.110 205 M CB -1.246 31.423 32.600 0.116 0.000 1.374 205 M HN 0.316 nan 8.290 nan 0.000 0.411 206 R N 0.276 120.783 120.500 0.011 0.000 2.081 206 R HA -0.144 4.204 4.340 0.014 0.000 0.235 206 R C 2.013 178.314 176.300 0.002 0.000 1.131 206 R CA 1.364 57.468 56.100 0.006 0.000 0.960 206 R CB -0.692 29.603 30.300 -0.008 0.000 0.856 206 R HN 0.589 nan 8.270 nan 0.000 0.436 207 E N 0.366 120.559 120.200 -0.012 0.000 2.204 207 E HA -0.107 4.251 4.350 0.014 0.000 0.194 207 E C 1.135 177.743 176.600 0.013 0.000 0.989 207 E CA 0.948 57.343 56.400 -0.009 0.000 0.824 207 E CB 0.114 29.797 29.700 -0.029 0.000 0.756 207 E HN 0.221 nan 8.360 nan 0.000 0.477 208 M N -0.132 119.485 119.600 0.029 0.000 2.475 208 M HA 0.277 4.766 4.480 0.014 0.000 0.261 208 M C 1.537 177.865 176.300 0.047 0.000 1.177 208 M CA 0.048 55.377 55.300 0.048 0.000 0.979 208 M CB 0.967 33.613 32.600 0.076 0.000 1.482 208 M HN 0.135 nan 8.290 nan 0.000 0.484 209 A N 1.435 124.276 122.820 0.035 0.000 2.076 209 A HA -0.175 4.154 4.320 0.014 0.000 0.220 209 A C 1.667 179.268 177.584 0.029 0.000 1.160 209 A CA 1.881 53.937 52.037 0.032 0.000 0.653 209 A CB -0.446 18.568 19.000 0.023 0.000 0.801 209 A HN 0.645 nan 8.150 nan 0.000 0.455 210 D N -0.546 119.871 120.400 0.029 0.000 2.339 210 D HA 0.061 4.710 4.640 0.014 0.000 0.217 210 D C 1.088 177.409 176.300 0.035 0.000 1.050 210 D CA 0.062 54.078 54.000 0.027 0.000 0.856 210 D CB -0.328 40.485 40.800 0.022 0.000 0.922 210 D HN 0.485 nan 8.370 nan 0.000 0.518 211 L N 0.157 121.406 121.223 0.044 0.000 2.611 211 L HA 0.109 4.457 4.340 0.014 0.000 0.229 211 L C 0.088 176.993 176.870 0.058 0.000 1.137 211 L CA -0.198 54.675 54.840 0.056 0.000 0.901 211 L CB -0.578 41.521 42.059 0.067 0.000 1.098 211 L HN -0.137 nan 8.230 nan 0.000 0.456 212 D N 1.576 122.002 120.400 0.043 0.000 2.735 212 D HA -0.210 4.439 4.640 0.014 0.000 0.235 212 D C -0.152 176.169 176.300 0.035 0.000 1.175 212 D CA 0.499 54.518 54.000 0.030 0.000 0.683 212 D CB -0.762 40.055 40.800 0.029 0.000 1.008 212 D HN 0.184 nan 8.370 nan 0.000 0.416 213 L N 1.210 122.460 121.223 0.045 0.000 2.410 213 L HA 0.138 4.486 4.340 0.014 0.000 0.273 213 L C 2.004 178.863 176.870 -0.019 0.000 1.152 213 L CA -0.690 54.190 54.840 0.066 0.000 0.855 213 L CB 0.703 42.824 42.059 0.103 0.000 1.129 213 L HN 0.228 nan 8.230 nan 0.000 0.463 214 L N 3.146 124.329 121.223 -0.067 0.000 2.179 214 L HA 0.059 4.408 4.340 0.014 0.000 0.208 214 L C -0.139 176.282 176.870 -0.749 0.000 1.096 214 L CA 1.128 55.716 54.840 -0.420 0.000 0.779 214 L CB -0.030 41.729 42.059 -0.499 0.000 0.922 214 L HN 0.403 nan 8.230 nan 0.000 0.443 215 F N -1.529 118.407 119.950 -0.023 0.000 2.662 215 F HA 0.633 5.170 4.527 0.017 0.000 0.312 215 F C -0.330 175.480 175.800 0.016 0.000 1.113 215 F CA -1.065 56.901 58.000 -0.057 0.000 0.951 215 F CB 1.405 40.285 39.000 -0.200 0.000 1.344 215 F HN -0.397 nan 8.300 nan 0.000 0.462 216 A N 1.192 124.090 122.820 0.130 0.000 2.343 216 A HA 0.674 5.003 4.320 0.014 0.000 0.308 216 A C -1.261 176.056 177.584 -0.445 0.000 1.092 216 A CA -0.516 51.470 52.037 -0.084 0.000 0.751 216 A CB 1.322 20.294 19.000 -0.047 0.000 1.203 216 A HN 0.748 nan 8.150 nan 0.000 0.452 217 E N 2.352 122.337 120.200 -0.358 0.000 2.165 217 E HA 0.354 4.712 4.350 0.014 0.000 0.266 217 E C -0.600 175.765 176.600 -0.392 0.000 0.889 217 E CA -0.488 55.658 56.400 -0.424 0.000 0.756 217 E CB 0.578 30.172 29.700 -0.177 0.000 1.131 217 E HN 0.610 nan 8.360 nan 0.000 0.411 218 E N 3.870 123.842 120.200 -0.381 0.000 2.165 218 E HA -0.248 4.110 4.350 0.014 0.000 0.203 218 E C 0.807 177.433 176.600 0.044 0.000 1.335 218 E CA 0.458 56.853 56.400 -0.009 0.000 0.708 218 E CB -1.105 28.584 29.700 -0.019 0.000 1.105 218 E HN 0.729 nan 8.360 nan 0.000 0.346 219 L N -1.615 119.692 121.223 0.140 0.000 2.083 219 L HA -0.151 4.198 4.340 0.014 0.000 0.209 219 L C 1.703 178.734 176.870 0.269 0.000 1.083 219 L CA 1.792 56.760 54.840 0.213 0.000 0.752 219 L CB -0.299 42.019 42.059 0.433 0.000 0.899 219 L HN 0.539 nan 8.230 nan 0.000 0.433 220 C N -3.980 115.516 119.300 0.326 0.000 2.913 220 C HA 0.657 5.126 4.460 0.014 0.000 0.322 220 C C -2.673 172.419 174.990 0.171 0.000 1.292 220 C CA -2.611 56.546 59.018 0.232 0.000 1.649 220 C CB 1.331 29.200 27.740 0.214 0.000 2.139 220 C HN -0.127 nan 8.230 nan 0.000 0.475 221 P HA 0.249 nan 4.420 nan 0.000 0.267 221 P C 0.495 177.839 177.300 0.073 0.000 1.205 221 P CA 0.568 63.719 63.100 0.084 0.000 0.765 221 P CB 0.608 32.347 31.700 0.065 0.000 0.828 222 A N 3.305 126.166 122.820 0.069 0.000 2.067 222 A HA -0.145 4.184 4.320 0.014 0.000 0.219 222 A C 1.457 179.058 177.584 0.027 0.000 1.158 222 A CA 1.425 53.490 52.037 0.047 0.000 0.661 222 A CB -0.817 18.216 19.000 0.055 0.000 0.801 222 A HN 0.417 nan 8.150 nan 0.000 0.452 223 D N 0.475 120.894 120.400 0.032 0.000 2.363 223 D HA -0.002 4.646 4.640 0.014 0.000 0.220 223 D C -0.352 175.960 176.300 0.020 0.000 0.994 223 D CA 0.540 54.554 54.000 0.024 0.000 0.890 223 D CB -0.120 40.696 40.800 0.025 0.000 0.906 223 D HN 0.252 nan 8.370 nan 0.000 0.530 224 D N 0.242 120.656 120.400 0.023 0.000 2.896 224 D HA 0.039 4.688 4.640 0.014 0.000 0.240 224 D C 1.632 177.935 176.300 0.005 0.000 1.193 224 D CA -0.170 53.842 54.000 0.019 0.000 0.983 224 D CB 0.429 41.247 40.800 0.031 0.000 1.074 224 D HN -0.149 nan 8.370 nan 0.000 0.496 225 V N 0.485 120.400 119.914 0.001 0.000 2.230 225 V HA -0.363 3.766 4.120 0.014 0.000 0.256 225 V C 2.511 178.593 176.094 -0.020 0.000 1.064 225 V CA 1.669 63.964 62.300 -0.009 0.000 1.050 225 V CB -0.585 31.235 31.823 -0.005 0.000 0.666 225 V HN 0.481 nan 8.190 nan 0.000 0.457 226 L N 0.687 121.902 121.223 -0.014 0.000 2.056 226 L HA -0.138 4.210 4.340 0.014 0.000 0.207 226 L C 2.723 179.578 176.870 -0.025 0.000 1.078 226 L CA 1.925 56.753 54.840 -0.019 0.000 0.749 226 L CB -0.831 41.221 42.059 -0.012 0.000 0.901 226 L HN 0.626 nan 8.230 nan 0.000 0.433 227 S N -0.002 115.688 115.700 -0.018 0.000 2.402 227 S HA -0.218 4.260 4.470 0.014 0.000 0.229 227 S C 2.002 176.579 174.600 -0.038 0.000 1.021 227 S CA 0.958 59.147 58.200 -0.018 0.000 0.974 227 S CB -0.317 62.882 63.200 -0.001 0.000 0.800 227 S HN 0.311 nan 8.310 nan 0.000 0.484 228 R N 1.906 122.377 120.500 -0.049 0.000 2.073 228 R HA 0.086 4.434 4.340 0.014 0.000 0.234 228 R C 2.428 178.628 176.300 -0.166 0.000 1.134 228 R CA 1.587 57.623 56.100 -0.106 0.000 0.952 228 R CB -0.554 29.694 30.300 -0.085 0.000 0.850 228 R HN 0.455 nan 8.270 nan 0.000 0.433 229 R N -0.343 120.090 120.500 -0.112 0.000 2.096 229 R HA -0.072 4.276 4.340 0.014 0.000 0.235 229 R C 2.538 178.781 176.300 -0.095 0.000 1.127 229 R CA 1.712 57.747 56.100 -0.107 0.000 0.968 229 R CB -0.369 29.892 30.300 -0.064 0.000 0.861 229 R HN 0.231 nan 8.270 nan 0.000 0.440 230 R N 0.815 121.274 120.500 -0.069 0.000 2.075 230 R HA -0.129 4.219 4.340 0.014 0.000 0.232 230 R C 2.247 178.514 176.300 -0.056 0.000 1.126 230 R CA 1.133 57.203 56.100 -0.049 0.000 0.963 230 R CB -0.266 30.016 30.300 -0.031 0.000 0.858 230 R HN 0.122 nan 8.270 nan 0.000 0.435 231 L N 0.507 121.684 121.223 -0.075 0.000 2.012 231 L HA -0.143 4.205 4.340 0.014 0.000 0.210 231 L C 2.024 178.833 176.870 -0.101 0.000 1.073 231 L CA 1.649 56.449 54.840 -0.067 0.000 0.748 231 L CB -0.523 41.497 42.059 -0.065 0.000 0.891 231 L HN 0.006 nan 8.230 nan 0.000 0.431 232 V N 0.364 120.136 119.914 -0.237 0.000 2.392 232 V HA -0.244 3.885 4.120 0.014 0.000 0.249 232 V C 2.556 178.612 176.094 -0.064 0.000 1.059 232 V CA 1.853 64.010 62.300 -0.239 0.000 1.051 232 V CB -1.591 30.026 31.823 -0.344 0.000 0.658 232 V HN 0.675 nan 8.190 nan 0.000 0.455 233 G N -1.489 107.277 108.800 -0.057 0.000 2.534 233 G HA2 -0.181 3.787 3.960 0.014 0.000 0.217 233 G HA3 -0.181 3.787 3.960 0.014 0.000 0.217 233 G C 1.419 176.319 174.900 0.000 0.000 1.128 233 G CA 0.314 45.403 45.100 -0.020 0.000 0.784 233 G HN 0.569 nan 8.290 nan 0.000 0.542 234 Q N -0.697 119.105 119.800 0.003 0.000 2.398 234 Q HA 0.274 4.622 4.340 0.014 0.000 0.204 234 Q C 0.383 176.408 176.000 0.041 0.000 0.932 234 Q CA -0.064 55.750 55.803 0.018 0.000 0.916 234 Q CB 0.312 29.059 28.738 0.015 0.000 1.024 234 Q HN 0.354 nan 8.270 nan 0.000 0.504 235 L N 1.188 122.450 121.223 0.065 0.000 2.312 235 L HA 0.126 4.474 4.340 0.014 0.000 0.281 235 L C 0.529 177.449 176.870 0.082 0.000 1.070 235 L CA -0.663 54.235 54.840 0.097 0.000 0.805 235 L CB 0.970 43.136 42.059 0.178 0.000 1.174 235 L HN -0.026 nan 8.230 nan 0.000 0.434 236 D N 1.730 122.169 120.400 0.065 0.000 2.084 236 D HA -0.073 4.575 4.640 0.014 0.000 0.196 236 D C 1.073 177.401 176.300 0.046 0.000 0.985 236 D CA 1.224 55.251 54.000 0.044 0.000 0.826 236 D CB 0.031 40.848 40.800 0.027 0.000 0.978 236 D HN 0.406 nan 8.370 nan 0.000 0.456 237 M N 0.868 120.497 119.600 0.049 0.000 2.198 237 M HA 0.345 4.834 4.480 0.014 0.000 0.315 237 M C -2.574 173.791 176.300 0.107 0.000 1.134 237 M CA -1.472 53.843 55.300 0.025 0.000 1.171 237 M CB -0.847 31.738 32.600 -0.025 0.000 1.413 237 M HN -0.346 nan 8.290 nan 0.000 0.467 238 P HA 0.193 nan 4.420 nan 0.000 0.271 238 P C -1.469 176.015 177.300 0.307 0.000 1.218 238 P CA 0.116 63.359 63.100 0.240 0.000 0.780 238 P CB 0.137 32.029 31.700 0.319 0.000 0.901 239 F N 3.734 123.758 119.950 0.124 0.000 2.332 239 F HA 0.411 4.943 4.527 0.008 0.000 0.368 239 F C -0.037 175.793 175.800 0.051 0.000 1.110 239 F CA -0.742 57.318 58.000 0.100 0.000 1.087 239 F CB 0.202 39.246 39.000 0.073 0.000 1.235 239 F HN 0.138 nan 8.300 nan 0.000 0.470 240 I N 6.071 126.557 120.570 -0.139 0.000 2.452 240 I HA 0.238 4.417 4.170 0.014 0.000 0.287 240 I C 0.397 176.483 176.117 -0.052 0.000 1.079 240 I CA -0.231 60.988 61.300 -0.134 0.000 1.387 240 I CB 0.685 38.519 38.000 -0.277 0.000 1.404 240 I HN 0.649 nan 8.210 nan 0.000 0.522 241 A N 5.034 127.884 122.820 0.050 0.000 2.309 241 A HA 0.372 4.701 4.320 0.014 0.000 0.298 241 A C -0.057 177.528 177.584 0.002 0.000 1.165 241 A CA -0.341 51.746 52.037 0.084 0.000 0.821 241 A CB 1.179 20.239 19.000 0.100 0.000 1.102 241 A HN 0.781 nan 8.150 nan 0.000 0.500 242 D N 0.048 120.447 120.400 -0.002 0.000 3.028 242 D HA -0.046 4.603 4.640 0.014 0.000 0.205 242 D C 1.587 177.889 176.300 0.003 0.000 1.489 242 D CA 0.688 54.672 54.000 -0.026 0.000 1.452 242 D CB -0.133 40.624 40.800 -0.071 0.000 1.052 242 D HN 0.516 nan 8.370 nan 0.000 0.221 243 E N 0.885 121.071 120.200 -0.024 0.000 2.333 243 E HA -0.109 4.249 4.350 0.014 0.000 0.198 243 E C 1.571 178.190 176.600 0.031 0.000 1.007 243 E CA 1.346 57.730 56.400 -0.027 0.000 0.845 243 E CB -0.406 29.233 29.700 -0.102 0.000 0.766 243 E HN 0.265 nan 8.360 nan 0.000 0.507 244 S N 0.749 116.472 115.700 0.038 0.000 2.558 244 S HA 0.056 4.534 4.470 0.014 0.000 0.217 244 S C 1.286 175.915 174.600 0.048 0.000 0.975 244 S CA 0.210 58.439 58.200 0.048 0.000 0.912 244 S CB 0.004 63.239 63.200 0.057 0.000 0.776 244 S HN 0.244 nan 8.310 nan 0.000 0.526 245 V N -1.482 118.461 119.914 0.048 0.000 2.572 245 V HA 0.500 4.628 4.120 0.014 0.000 0.274 245 V C -2.006 174.107 176.094 0.033 0.000 1.075 245 V CA -1.511 60.809 62.300 0.033 0.000 1.237 245 V CB 0.609 32.444 31.823 0.020 0.000 1.517 245 V HN 0.072 nan 8.190 nan 0.000 0.616 246 P HA 0.031 nan 4.420 nan 0.000 0.226 246 P C 0.678 177.959 177.300 -0.031 0.000 1.153 246 P CA 1.473 64.594 63.100 0.035 0.000 0.777 246 P CB 0.270 32.022 31.700 0.087 0.000 0.794 247 T N -5.980 108.564 114.554 -0.016 0.000 2.901 247 T HA 0.465 4.823 4.350 0.014 0.000 0.293 247 T C -2.520 172.173 174.700 -0.011 0.000 1.084 247 T CA -2.156 59.930 62.100 -0.024 0.000 1.008 247 T CB 1.997 70.853 68.868 -0.020 0.000 1.170 247 T HN -0.373 nan 8.240 nan 0.000 0.509 248 P HA -0.004 nan 4.420 nan 0.000 0.216 248 P C 1.679 178.982 177.300 0.005 0.000 1.150 248 P CA 1.570 64.670 63.100 0.000 0.000 0.837 248 P CB -0.242 31.464 31.700 0.010 0.000 0.786 249 A N -0.115 122.709 122.820 0.007 0.000 1.933 249 A HA -0.230 4.098 4.320 0.014 0.000 0.218 249 A C 2.024 179.612 177.584 0.007 0.000 1.175 249 A CA 1.984 54.025 52.037 0.008 0.000 0.628 249 A CB -1.339 17.665 19.000 0.007 0.000 0.814 249 A HN 0.118 nan 8.150 nan 0.000 0.444 250 D N -0.269 120.135 120.400 0.007 0.000 2.144 250 D HA -0.088 4.560 4.640 0.014 0.000 0.200 250 D C 2.101 178.407 176.300 0.011 0.000 0.978 250 D CA 1.374 55.381 54.000 0.011 0.000 0.833 250 D CB -0.298 40.511 40.800 0.016 0.000 0.961 250 D HN 0.234 nan 8.370 nan 0.000 0.470 251 V N 1.283 121.201 119.914 0.007 0.000 2.287 251 V HA -0.246 3.882 4.120 0.014 0.000 0.248 251 V C 2.569 178.666 176.094 0.006 0.000 1.053 251 V CA 1.910 64.213 62.300 0.005 0.000 1.027 251 V CB -0.789 31.032 31.823 -0.003 0.000 0.646 251 V HN 0.218 nan 8.190 nan 0.000 0.447 252 T N -0.521 114.036 114.554 0.005 0.000 2.708 252 T HA -0.190 4.169 4.350 0.014 0.000 0.266 252 T C 2.084 176.787 174.700 0.005 0.000 1.037 252 T CA 1.543 63.646 62.100 0.005 0.000 1.146 252 T CB -0.236 68.635 68.868 0.006 0.000 0.865 252 T HN 0.398 nan 8.240 nan 0.000 0.435 253 R N 0.713 121.216 120.500 0.006 0.000 2.073 253 R HA -0.063 4.285 4.340 0.014 0.000 0.234 253 R C 2.598 178.901 176.300 0.004 0.000 1.134 253 R CA 1.162 57.265 56.100 0.005 0.000 0.952 253 R CB -0.144 30.159 30.300 0.006 0.000 0.850 253 R HN 0.389 nan 8.270 nan 0.000 0.433 254 E N 0.232 120.436 120.200 0.008 0.000 2.072 254 E HA -0.110 4.248 4.350 0.014 0.000 0.191 254 E C 2.188 178.792 176.600 0.006 0.000 0.985 254 E CA 0.920 57.325 56.400 0.009 0.000 0.801 254 E CB -0.181 29.531 29.700 0.021 0.000 0.750 254 E HN 0.133 nan 8.360 nan 0.000 0.452 255 V N 1.675 121.594 119.914 0.009 0.000 2.323 255 V HA -0.194 3.934 4.120 0.014 0.000 0.244 255 V C 2.507 178.603 176.094 0.003 0.000 1.041 255 V CA 1.240 63.546 62.300 0.009 0.000 1.025 255 V CB -0.472 31.357 31.823 0.009 0.000 0.656 255 V HN 0.187 nan 8.190 nan 0.000 0.451 256 L N 0.410 121.633 121.223 0.001 0.000 2.201 256 L HA -0.035 4.314 4.340 0.014 0.000 0.212 256 L C 2.457 179.324 176.870 -0.004 0.000 1.105 256 L CA 1.488 56.328 54.840 -0.001 0.000 0.775 256 L CB -0.928 41.131 42.059 0.000 0.000 0.913 256 L HN 0.488 nan 8.230 nan 0.000 0.440 257 G N -1.074 107.723 108.800 -0.006 0.000 2.572 257 G HA2 0.162 4.130 3.960 0.014 0.000 0.216 257 G HA3 0.162 4.130 3.960 0.014 0.000 0.216 257 G C 1.257 176.145 174.900 -0.019 0.000 1.133 257 G CA 0.559 45.652 45.100 -0.011 0.000 0.791 257 G HN 0.512 nan 8.290 nan 0.000 0.538 258 G N -0.221 108.567 108.800 -0.020 0.000 2.132 258 G HA2 -0.246 3.722 3.960 0.014 0.000 0.234 258 G HA3 -0.246 3.722 3.960 0.014 0.000 0.234 258 G C 1.124 175.986 174.900 -0.063 0.000 0.989 258 G CA 0.987 46.068 45.100 -0.032 0.000 0.676 258 G HN 1.267 nan 8.290 nan 0.000 0.522 259 S N -1.409 114.256 115.700 -0.059 0.000 2.556 259 S HA 0.740 5.218 4.470 0.014 0.000 0.216 259 S C 0.751 175.298 174.600 -0.088 0.000 0.970 259 S CA 0.997 59.134 58.200 -0.104 0.000 0.912 259 S CB 0.926 64.088 63.200 -0.064 0.000 0.790 259 S HN 2.000 nan 8.310 nan 0.000 0.504 260 A N 1.005 123.819 122.820 -0.011 0.000 2.517 260 A HA 0.644 4.972 4.320 0.014 0.000 0.297 260 A C 0.231 177.868 177.584 0.088 0.000 1.050 260 A CA -0.292 51.801 52.037 0.094 0.000 0.694 260 A CB 1.023 20.082 19.000 0.098 0.000 1.277 260 A HN 0.363 nan 8.150 nan 0.000 0.400 261 T N -1.730 112.914 114.554 0.151 0.000 3.111 261 T HA 0.647 5.006 4.350 0.014 0.000 0.284 261 T C 0.247 175.010 174.700 0.105 0.000 0.983 261 T CA 0.664 62.832 62.100 0.114 0.000 0.900 261 T CB 0.126 69.071 68.868 0.128 0.000 1.132 261 T HN 2.114 nan 8.240 nan 0.000 0.531 262 A N 1.166 124.039 122.820 0.089 0.000 2.604 262 A HA 0.717 5.045 4.320 0.014 0.000 0.295 262 A C -1.832 175.732 177.584 -0.033 0.000 1.067 262 A CA -0.846 51.198 52.037 0.013 0.000 0.683 262 A CB 1.175 20.167 19.000 -0.014 0.000 1.281 262 A HN 0.239 nan 8.150 nan 0.000 0.407 263 I N 1.418 121.938 120.570 -0.083 0.000 2.465 263 I HA 0.447 4.626 4.170 0.014 0.000 0.291 263 I C 0.535 176.580 176.117 -0.119 0.000 1.014 263 I CA -0.320 60.934 61.300 -0.076 0.000 1.093 263 I CB 1.550 39.522 38.000 -0.047 0.000 1.267 263 I HN 0.668 nan 8.210 nan 0.000 0.431 264 S N 7.210 122.847 115.700 -0.106 0.000 2.513 264 S HA 0.630 5.108 4.470 0.014 0.000 0.276 264 S C -0.462 174.095 174.600 -0.071 0.000 1.254 264 S CA -0.438 57.697 58.200 -0.109 0.000 1.053 264 S CB 0.328 63.468 63.200 -0.100 0.000 0.958 264 S HN 0.413 nan 8.310 nan 0.000 0.491 265 I N 4.849 125.383 120.570 -0.060 0.000 2.362 265 I HA 0.415 4.593 4.170 0.014 0.000 0.289 265 I C -0.215 175.856 176.117 -0.075 0.000 0.994 265 I CA -0.548 60.711 61.300 -0.069 0.000 1.158 265 I CB 1.678 39.657 38.000 -0.035 0.000 1.315 265 I HN 0.532 nan 8.210 nan 0.000 0.451 266 K N 4.120 124.458 120.400 -0.104 0.000 2.502 266 K HA 0.258 4.587 4.320 0.014 0.000 0.254 266 K C 0.879 177.383 176.600 -0.161 0.000 0.947 266 K CA -0.403 55.829 56.287 -0.090 0.000 0.834 266 K CB 2.015 34.491 32.500 -0.040 0.000 1.112 266 K HN 0.695 nan 8.250 nan 0.000 0.427 267 T N -1.021 113.431 114.554 -0.171 0.000 2.929 267 T HA -0.175 4.184 4.350 0.014 0.000 0.271 267 T C 1.871 176.418 174.700 -0.255 0.000 1.085 267 T CA 1.198 63.143 62.100 -0.257 0.000 1.125 267 T CB -0.103 68.661 68.868 -0.173 0.000 0.874 267 T HN 0.532 nan 8.240 nan 0.000 0.494 268 A N 2.805 125.523 122.820 -0.170 0.000 1.972 268 A HA -0.086 4.242 4.320 0.014 0.000 0.219 268 A C 2.469 179.921 177.584 -0.221 0.000 1.169 268 A CA 1.557 53.494 52.037 -0.166 0.000 0.635 268 A CB -0.501 18.442 19.000 -0.094 0.000 0.810 268 A HN 0.808 nan 8.150 nan 0.000 0.446 269 R N -1.651 118.706 120.500 -0.238 0.000 2.254 269 R HA 0.088 4.437 4.340 0.014 0.000 0.193 269 R C 1.102 177.225 176.300 -0.294 0.000 0.929 269 R CA 1.228 57.116 56.100 -0.353 0.000 1.038 269 R CB -0.411 29.633 30.300 -0.426 0.000 1.009 269 R HN 0.359 nan 8.270 nan 0.000 0.512 270 T N -3.053 111.345 114.554 -0.260 0.000 3.091 270 T HA 0.413 4.772 4.350 0.014 0.000 0.277 270 T C 1.086 175.625 174.700 -0.268 0.000 0.996 270 T CA -0.073 61.887 62.100 -0.235 0.000 0.897 270 T CB 0.732 69.475 68.868 -0.209 0.000 1.109 270 T HN 0.435 nan 8.240 nan 0.000 0.534 271 G N 2.209 110.800 108.800 -0.348 0.000 2.614 271 G HA2 -0.296 3.673 3.960 0.014 0.000 0.303 271 G HA3 -0.296 3.673 3.960 0.014 0.000 0.303 271 G C 0.190 174.780 174.900 -0.518 0.000 1.270 271 G CA 0.769 45.567 45.100 -0.503 0.000 0.988 271 G HN 0.299 nan 8.290 nan 0.000 0.551 272 F N -0.228 119.585 119.950 -0.228 0.000 2.490 272 F HA 0.237 4.773 4.527 0.015 0.000 0.280 272 F C 3.092 178.798 175.800 -0.156 0.000 1.030 272 F CA 1.497 59.296 58.000 -0.335 0.000 1.367 272 F CB -1.063 37.442 39.000 -0.825 0.000 1.131 272 F HN 0.411 nan 8.300 nan 0.000 0.632 273 T N -0.103 114.594 114.554 0.239 0.000 2.708 273 T HA -0.100 4.258 4.350 0.014 0.000 0.266 273 T C 2.344 177.070 174.700 0.043 0.000 1.037 273 T CA 1.690 63.937 62.100 0.245 0.000 1.146 273 T CB -0.959 68.091 68.868 0.304 0.000 0.865 273 T HN 0.383 nan 8.240 nan 0.000 0.435 274 G N 0.716 109.528 108.800 0.019 0.000 2.408 274 G HA2 -0.145 3.824 3.960 0.014 0.000 0.217 274 G HA3 -0.145 3.824 3.960 0.014 0.000 0.217 274 G C 1.882 176.712 174.900 -0.117 0.000 1.150 274 G CA 0.874 45.963 45.100 -0.019 0.000 0.776 274 G HN 0.478 nan 8.290 nan 0.000 0.542 275 S N 0.381 115.934 115.700 -0.245 0.000 2.399 275 S HA -0.097 4.382 4.470 0.014 0.000 0.231 275 S C 2.517 176.993 174.600 -0.206 0.000 1.022 275 S CA 1.577 59.498 58.200 -0.465 0.000 0.983 275 S CB -0.315 62.169 63.200 -1.192 0.000 0.803 275 S HN 0.436 nan 8.310 nan 0.000 0.480 276 T N 1.938 116.493 114.554 0.002 0.000 2.821 276 T HA -0.028 4.330 4.350 0.014 0.000 0.267 276 T C 1.873 176.424 174.700 -0.249 0.000 1.046 276 T CA 0.939 63.021 62.100 -0.030 0.000 1.139 276 T CB -0.119 68.724 68.868 -0.042 0.000 0.871 276 T HN 0.349 nan 8.240 nan 0.000 0.454 277 R N 0.292 120.709 120.500 -0.138 0.000 2.096 277 R HA -0.025 4.324 4.340 0.014 0.000 0.235 277 R C 2.478 178.759 176.300 -0.032 0.000 1.127 277 R CA 0.920 56.969 56.100 -0.085 0.000 0.968 277 R CB -0.554 29.716 30.300 -0.050 0.000 0.861 277 R HN 0.238 nan 8.270 nan 0.000 0.440 278 V N 0.522 120.412 119.914 -0.039 0.000 2.307 278 V HA -0.268 3.861 4.120 0.014 0.000 0.245 278 V C 2.433 178.532 176.094 0.008 0.000 1.045 278 V CA 1.909 64.194 62.300 -0.023 0.000 1.024 278 V CB -0.773 31.016 31.823 -0.056 0.000 0.651 278 V HN 0.466 nan 8.190 nan 0.000 0.449 279 H N 0.268 119.300 119.070 -0.064 0.000 2.319 279 H HA -0.216 4.348 4.556 0.013 0.000 0.299 279 H C 2.314 177.643 175.328 0.001 0.000 1.092 279 H CA 2.483 58.493 56.048 -0.064 0.000 1.302 279 H CB -0.372 29.275 29.762 -0.191 0.000 1.373 279 H HN 0.621 nan 8.280 nan 0.000 0.497 280 H N -0.642 118.432 119.070 0.006 0.000 2.389 280 H HA -0.104 4.460 4.556 0.014 0.000 0.299 280 H C 2.438 177.711 175.328 -0.092 0.000 1.081 280 H CA 0.654 56.680 56.048 -0.036 0.000 1.345 280 H CB 0.355 30.143 29.762 0.042 0.000 1.393 280 H HN 0.229 nan 8.280 nan 0.000 0.520 281 L N 1.070 122.329 121.223 0.060 0.000 2.027 281 L HA -0.046 4.303 4.340 0.014 0.000 0.206 281 L C 2.504 179.351 176.870 -0.039 0.000 1.074 281 L CA 1.718 56.564 54.840 0.009 0.000 0.745 281 L CB -0.757 41.308 42.059 0.009 0.000 0.898 281 L HN 0.148 nan 8.230 nan 0.000 0.433 282 A N -0.920 121.856 122.820 -0.073 0.000 1.933 282 A HA -0.244 4.084 4.320 0.014 0.000 0.218 282 A C 2.341 179.846 177.584 -0.131 0.000 1.175 282 A CA 1.759 53.740 52.037 -0.094 0.000 0.628 282 A CB -0.699 18.240 19.000 -0.103 0.000 0.814 282 A HN 0.625 nan 8.150 nan 0.000 0.444 283 E N -0.581 119.484 120.200 -0.225 0.000 2.072 283 E HA -0.097 4.261 4.350 0.014 0.000 0.191 283 E C 2.088 178.614 176.600 -0.123 0.000 0.985 283 E CA 0.907 57.173 56.400 -0.225 0.000 0.801 283 E CB -0.377 29.105 29.700 -0.363 0.000 0.750 283 E HN 0.514 nan 8.360 nan 0.000 0.452 284 G N 1.096 109.839 108.800 -0.096 0.000 2.422 284 G HA2 -0.218 3.751 3.960 0.014 0.000 0.218 284 G HA3 -0.218 3.751 3.960 0.014 0.000 0.218 284 G C 1.541 176.417 174.900 -0.041 0.000 1.146 284 G CA 0.487 45.552 45.100 -0.058 0.000 0.769 284 G HN 0.200 nan 8.290 nan 0.000 0.547 285 L N 0.012 121.212 121.223 -0.039 0.000 2.313 285 L HA 0.231 4.579 4.340 0.014 0.000 0.214 285 L C 1.776 178.632 176.870 -0.023 0.000 1.119 285 L CA 0.559 55.384 54.840 -0.025 0.000 0.809 285 L CB -0.162 41.885 42.059 -0.019 0.000 0.933 285 L HN 0.395 nan 8.230 nan 0.000 0.449 286 G N 1.064 109.843 108.800 -0.035 0.000 2.414 286 G HA2 -0.201 3.768 3.960 0.014 0.000 0.256 286 G HA3 -0.201 3.768 3.960 0.014 0.000 0.256 286 G C -0.496 174.397 174.900 -0.011 0.000 1.128 286 G CA -0.416 44.669 45.100 -0.026 0.000 0.944 286 G HN 0.157 nan 8.290 nan 0.000 0.500 287 L N -0.049 121.162 121.223 -0.020 0.000 2.381 287 L HA 0.539 4.888 4.340 0.014 0.000 0.268 287 L C -0.195 176.678 176.870 0.005 0.000 0.997 287 L CA -1.380 53.461 54.840 0.001 0.000 0.818 287 L CB 1.599 43.654 42.059 -0.006 0.000 1.310 287 L HN -0.014 nan 8.230 nan 0.000 0.416 288 D N 3.113 123.540 120.400 0.045 0.000 2.382 288 D HA 0.421 5.069 4.640 0.014 0.000 0.240 288 D C -0.216 176.067 176.300 -0.030 0.000 1.146 288 D CA 0.386 54.431 54.000 0.074 0.000 0.897 288 D CB 1.099 41.991 40.800 0.153 0.000 1.197 288 D HN 0.403 nan 8.370 nan 0.000 0.432 289 M N -0.915 118.669 119.600 -0.027 0.000 2.433 289 M HA 0.646 5.135 4.480 0.014 0.000 0.290 289 M C -1.669 174.568 176.300 -0.107 0.000 1.173 289 M CA -1.006 54.245 55.300 -0.082 0.000 0.905 289 M CB 2.118 34.711 32.600 -0.012 0.000 1.692 289 M HN -0.077 nan 8.290 nan 0.000 0.462 290 V N 3.085 122.880 119.914 -0.199 0.000 2.789 290 V HA 0.488 4.616 4.120 0.014 0.000 0.311 290 V C -0.245 175.812 176.094 -0.061 0.000 1.073 290 V CA -0.741 61.446 62.300 -0.189 0.000 0.921 290 V CB 2.367 33.911 31.823 -0.464 0.000 1.009 290 V HN 0.909 nan 8.190 nan 0.000 0.426 291 M N 3.663 123.279 119.600 0.026 0.000 2.194 291 M HA 0.358 4.847 4.480 0.014 0.000 0.347 291 M C 0.657 176.969 176.300 0.020 0.000 1.439 291 M CA 0.194 55.528 55.300 0.057 0.000 1.131 291 M CB 0.232 32.904 32.600 0.120 0.000 1.733 291 M HN 0.831 nan 8.290 nan 0.000 0.467 292 G N 2.827 111.622 108.800 -0.009 0.000 2.522 292 G HA2 0.342 4.311 3.960 0.014 0.000 0.304 292 G HA3 0.342 4.311 3.960 0.014 0.000 0.304 292 G C -0.445 174.446 174.900 -0.016 0.000 1.210 292 G CA -0.536 44.550 45.100 -0.024 0.000 0.960 292 G HN 0.685 nan 8.290 nan 0.000 0.497 293 N N -0.537 118.139 118.700 -0.041 0.000 2.342 293 N HA 0.182 4.931 4.740 0.014 0.000 0.293 293 N C -0.404 175.070 175.510 -0.061 0.000 1.026 293 N CA -0.464 52.567 53.050 -0.031 0.000 0.857 293 N CB 2.324 40.789 38.487 -0.037 0.000 1.256 293 N HN 0.337 nan 8.380 nan 0.000 0.484 294 Q N 3.951 123.734 119.800 -0.028 0.000 2.217 294 Q HA 0.403 4.751 4.340 0.014 0.000 0.226 294 Q C -0.113 175.878 176.000 -0.014 0.000 0.875 294 Q CA -0.021 55.763 55.803 -0.032 0.000 0.974 294 Q CB -0.818 27.919 28.738 -0.002 0.000 1.079 294 Q HN 0.743 nan 8.270 nan 0.000 0.463 295 I N 0.947 121.514 120.570 -0.005 0.000 6.341 295 I HA -0.309 3.869 4.170 0.014 0.000 0.126 295 I C -0.812 175.421 176.117 0.193 0.000 1.823 295 I CA 0.259 61.607 61.300 0.081 0.000 2.045 295 I CB -1.115 36.928 38.000 0.073 0.000 3.471 295 I HN 0.311 nan 8.210 nan 0.000 0.172 296 D N 2.063 122.559 120.400 0.159 0.000 2.362 296 D HA 0.395 5.043 4.640 0.014 0.000 0.242 296 D C 0.841 177.320 176.300 0.299 0.000 1.132 296 D CA 0.617 54.731 54.000 0.190 0.000 0.907 296 D CB 1.167 42.039 40.800 0.120 0.000 1.195 296 D HN 0.382 nan 8.370 nan 0.000 0.429 297 G N -0.084 108.911 108.800 0.326 0.000 2.525 297 G HA2 0.034 4.003 3.960 0.014 0.000 0.287 297 G HA3 0.034 4.003 3.960 0.014 0.000 0.287 297 G C 0.697 175.662 174.900 0.109 0.000 1.350 297 G CA -0.218 45.041 45.100 0.266 0.000 1.039 297 G HN 0.415 nan 8.290 nan 0.000 0.513 298 Q N -1.134 118.628 119.800 -0.065 0.000 2.170 298 Q HA -0.055 4.293 4.340 0.014 0.000 0.203 298 Q C 2.550 178.462 176.000 -0.145 0.000 0.976 298 Q CA 0.867 56.477 55.803 -0.321 0.000 0.858 298 Q CB -0.130 28.347 28.738 -0.434 0.000 0.907 298 Q HN 0.587 nan 8.270 nan 0.000 0.433 299 I N -0.017 120.537 120.570 -0.027 0.000 2.179 299 I HA -0.193 3.986 4.170 0.014 0.000 0.242 299 I C 2.302 178.437 176.117 0.030 0.000 1.088 299 I CA 1.234 62.541 61.300 0.012 0.000 1.357 299 I CB -0.538 37.499 38.000 0.062 0.000 1.051 299 I HN 0.255 nan 8.210 nan 0.000 0.409 300 G N -0.071 108.760 108.800 0.052 0.000 2.422 300 G HA2 -0.170 3.798 3.960 0.014 0.000 0.218 300 G HA3 -0.170 3.798 3.960 0.014 0.000 0.218 300 G C 1.642 176.570 174.900 0.047 0.000 1.140 300 G CA 1.139 46.260 45.100 0.036 0.000 0.775 300 G HN 0.283 nan 8.290 nan 0.000 0.545 301 T N 1.497 116.076 114.554 0.041 0.000 2.857 301 T HA 0.098 4.457 4.350 0.014 0.000 0.266 301 T C 2.800 177.523 174.700 0.039 0.000 1.048 301 T CA 1.172 63.306 62.100 0.055 0.000 1.139 301 T CB -0.218 68.674 68.868 0.039 0.000 0.874 301 T HN 0.342 nan 8.240 nan 0.000 0.455 302 A N 0.480 123.302 122.820 0.003 0.000 1.972 302 A HA -0.102 4.227 4.320 0.014 0.000 0.219 302 A C 2.623 180.271 177.584 0.106 0.000 1.169 302 A CA 1.257 53.310 52.037 0.027 0.000 0.635 302 A CB -1.214 17.789 19.000 0.005 0.000 0.810 302 A HN 0.621 nan 8.150 nan 0.000 0.446 303 C N -1.388 118.002 119.300 0.150 0.000 2.466 303 C HA -0.041 4.427 4.460 0.014 0.000 0.278 303 C C 3.028 178.211 174.990 0.321 0.000 1.288 303 C CA 1.419 60.625 59.018 0.314 0.000 1.722 303 C CB -1.355 26.473 27.740 0.147 0.000 2.017 303 C HN 0.640 nan 8.230 nan 0.000 0.488 304 T N 0.321 114.984 114.554 0.183 0.000 2.684 304 T HA -0.196 4.163 4.350 0.014 0.000 0.267 304 T C 1.814 176.626 174.700 0.188 0.000 1.036 304 T CA 1.750 63.956 62.100 0.177 0.000 1.148 304 T CB -0.525 68.412 68.868 0.116 0.000 0.863 304 T HN 0.370 nan 8.240 nan 0.000 0.436 305 V N 0.981 120.972 119.914 0.129 0.000 2.515 305 V HA -0.146 3.982 4.120 0.014 0.000 0.250 305 V C 2.487 178.609 176.094 0.047 0.000 1.058 305 V CA 1.932 64.283 62.300 0.086 0.000 1.064 305 V CB -0.626 31.234 31.823 0.062 0.000 0.675 305 V HN 0.440 nan 8.190 nan 0.000 0.461 306 S N -0.299 115.428 115.700 0.045 0.000 2.359 306 S HA -0.191 4.287 4.470 0.014 0.000 0.224 306 S C 1.666 176.168 174.600 -0.162 0.000 1.035 306 S CA 2.175 60.321 58.200 -0.090 0.000 1.018 306 S CB -0.455 62.647 63.200 -0.163 0.000 0.876 306 S HN 0.754 nan 8.310 nan 0.000 0.448 307 F N 1.996 121.858 119.950 -0.147 0.000 2.149 307 F HA 0.137 4.675 4.527 0.018 0.000 0.294 307 F C 2.327 178.134 175.800 0.012 0.000 1.095 307 F CA 1.172 59.111 58.000 -0.102 0.000 1.276 307 F CB -0.901 38.160 39.000 0.101 0.000 1.023 307 F HN 0.228 nan 8.300 nan 0.000 0.480 308 G N -0.792 108.126 108.800 0.196 0.000 2.450 308 G HA2 -0.313 3.656 3.960 0.014 0.000 0.220 308 G HA3 -0.313 3.656 3.960 0.014 0.000 0.220 308 G C 1.544 176.446 174.900 0.003 0.000 1.130 308 G CA 1.507 46.689 45.100 0.136 0.000 0.760 308 G HN 0.466 nan 8.290 nan 0.000 0.557 309 T N -1.662 112.856 114.554 -0.060 0.000 3.088 309 T HA 0.414 4.773 4.350 0.014 0.000 0.259 309 T C 2.369 176.971 174.700 -0.164 0.000 1.122 309 T CA 1.163 63.217 62.100 -0.077 0.000 1.095 309 T CB 0.109 68.927 68.868 -0.083 0.000 0.930 309 T HN 0.282 nan 8.240 nan 0.000 0.508 310 A N 0.446 123.044 122.820 -0.370 0.000 2.066 310 A HA 0.435 4.764 4.320 0.014 0.000 0.218 310 A C 0.379 177.442 177.584 -0.869 0.000 1.157 310 A CA 0.209 51.838 52.037 -0.680 0.000 0.670 310 A CB -0.376 18.001 19.000 -1.039 0.000 0.804 310 A HN 0.516 nan 8.150 nan 0.000 0.453 311 F N -2.231 117.540 119.950 -0.299 0.000 2.577 311 F HA 0.415 4.952 4.527 0.018 0.000 0.318 311 F C 1.153 176.754 175.800 -0.331 0.000 1.065 311 F CA -0.955 56.857 58.000 -0.315 0.000 0.929 311 F CB 1.200 39.912 39.000 -0.480 0.000 1.237 311 F HN 0.014 nan 8.300 nan 0.000 0.468 312 E N 1.097 121.025 120.200 -0.453 0.000 2.072 312 E HA -0.106 4.252 4.350 0.014 0.000 0.190 312 E C 1.919 178.392 176.600 -0.211 0.000 0.982 312 E CA 1.112 57.070 56.400 -0.736 0.000 0.803 312 E CB 0.179 29.253 29.700 -1.043 0.000 0.755 312 E HN 0.486 nan 8.360 nan 0.000 0.453 313 R N 0.119 120.604 120.500 -0.025 0.000 2.152 313 R HA -0.079 4.269 4.340 0.014 0.000 0.232 313 R C 2.404 178.768 176.300 0.107 0.000 1.117 313 R CA 1.712 57.833 56.100 0.035 0.000 0.981 313 R CB -0.933 29.392 30.300 0.042 0.000 0.870 313 R HN 0.370 nan 8.270 nan 0.000 0.451 314 T N -1.986 112.665 114.554 0.161 0.000 3.009 314 T HA -0.021 4.337 4.350 0.014 0.000 0.258 314 T C 1.888 176.665 174.700 0.129 0.000 1.063 314 T CA 0.906 63.121 62.100 0.191 0.000 1.139 314 T CB -0.083 68.932 68.868 0.246 0.000 0.890 314 T HN 0.227 nan 8.240 nan 0.000 0.471 315 S N 2.139 117.879 115.700 0.066 0.000 2.558 315 S HA 0.028 4.507 4.470 0.014 0.000 0.217 315 S C 2.028 176.631 174.600 0.005 0.000 0.975 315 S CA -0.133 58.099 58.200 0.053 0.000 0.912 315 S CB -0.548 62.703 63.200 0.084 0.000 0.776 315 S HN 0.770 nan 8.310 nan 0.000 0.526 316 R N 0.586 121.033 120.500 -0.089 0.000 2.235 316 R HA 0.126 4.474 4.340 0.014 0.000 0.213 316 R C 0.225 176.349 176.300 -0.293 0.000 1.059 316 R CA 0.629 56.601 56.100 -0.213 0.000 0.997 316 R CB -0.419 29.682 30.300 -0.332 0.000 0.884 316 R HN 0.440 nan 8.270 nan 0.000 0.462 317 H N 0.238 119.334 119.070 0.043 0.000 2.616 317 H HA 0.504 5.069 4.556 0.015 0.000 0.353 317 H C -0.350 175.001 175.328 0.038 0.000 1.170 317 H CA -0.839 55.237 56.048 0.046 0.000 1.212 317 H CB 1.650 31.435 29.762 0.038 0.000 1.653 317 H HN 0.205 nan 8.280 nan 0.000 0.537 318 A N 1.083 124.009 122.820 0.177 0.000 2.425 318 A HA 0.469 4.797 4.320 0.014 0.000 0.242 318 A C 0.770 178.422 177.584 0.114 0.000 1.077 318 A CA 0.325 52.430 52.037 0.112 0.000 0.781 318 A CB -0.038 19.021 19.000 0.098 0.000 1.020 318 A HN 0.749 nan 8.150 nan 0.000 0.494 319 G N 0.248 109.100 108.800 0.087 0.000 2.400 319 G HA2 0.520 4.488 3.960 0.014 0.000 0.333 319 G HA3 0.520 4.488 3.960 0.014 0.000 0.333 319 G C -0.615 174.327 174.900 0.071 0.000 1.143 319 G CA -0.575 44.576 45.100 0.085 0.000 0.914 319 G HN 0.748 nan 8.290 nan 0.000 0.480 320 E N 1.204 121.442 120.200 0.063 0.000 1.858 320 E HA 0.197 4.555 4.350 0.014 0.000 0.267 320 E C 0.107 176.736 176.600 0.049 0.000 1.215 320 E CA 0.073 56.492 56.400 0.032 0.000 0.952 320 E CB 0.399 30.100 29.700 0.002 0.000 1.058 320 E HN 0.298 nan 8.360 nan 0.000 0.407 321 L N 1.903 123.164 121.223 0.064 0.000 3.289 321 L HA 0.126 4.475 4.340 0.014 0.000 0.291 321 L C 0.910 177.872 176.870 0.153 0.000 1.279 321 L CA 0.002 54.922 54.840 0.133 0.000 1.025 321 L CB 0.437 42.578 42.059 0.137 0.000 1.413 321 L HN 0.343 nan 8.230 nan 0.000 0.593 322 S N -4.008 111.701 115.700 0.016 0.000 2.733 322 S HA 0.109 4.588 4.470 0.014 0.000 0.247 322 S C 1.044 175.463 174.600 -0.302 0.000 1.043 322 S CA -0.328 57.726 58.200 -0.242 0.000 1.066 322 S CB -0.102 63.000 63.200 -0.163 0.000 1.045 322 S HN 0.272 nan 8.310 nan 0.000 0.586 323 N N 1.912 120.568 118.700 -0.074 0.000 2.520 323 N HA 0.077 4.826 4.740 0.014 0.000 0.185 323 N C 1.152 176.658 175.510 -0.007 0.000 1.068 323 N CA 1.274 54.314 53.050 -0.017 0.000 0.911 323 N CB -0.586 37.901 38.487 -0.001 0.000 0.961 323 N HN 0.746 nan 8.380 nan 0.000 0.446 324 F N -0.437 119.537 119.950 0.039 0.000 2.451 324 F HA 0.063 4.598 4.527 0.013 0.000 0.299 324 F C 1.334 177.087 175.800 -0.078 0.000 1.101 324 F CA 0.549 58.541 58.000 -0.014 0.000 1.436 324 F CB -0.774 38.222 39.000 -0.006 0.000 1.074 324 F HN -0.043 nan 8.300 nan 0.000 0.553 325 L N 0.611 121.433 121.223 -0.669 0.000 2.265 325 L HA -0.172 4.177 4.340 0.014 0.000 0.215 325 L C 1.593 178.365 176.870 -0.164 0.000 1.117 325 L CA 1.159 55.735 54.840 -0.439 0.000 0.782 325 L CB -0.741 40.955 42.059 -0.604 0.000 0.914 325 L HN 0.145 nan 8.230 nan 0.000 0.441 326 D N -0.487 119.838 120.400 -0.126 0.000 2.355 326 D HA 0.045 4.694 4.640 0.014 0.000 0.218 326 D C 0.945 177.047 176.300 -0.329 0.000 1.004 326 D CA 0.480 54.434 54.000 -0.077 0.000 0.880 326 D CB 0.148 41.036 40.800 0.148 0.000 0.911 326 D HN 0.295 nan 8.370 nan 0.000 0.528 327 M N 0.401 119.704 119.600 -0.495 0.000 2.242 327 M HA 0.007 4.495 4.480 0.014 0.000 0.344 327 M C 1.698 177.858 176.300 -0.232 0.000 1.140 327 M CA -0.174 54.764 55.300 -0.604 0.000 1.160 327 M CB 1.478 33.804 32.600 -0.457 0.000 1.491 327 M HN -0.186 nan 8.290 nan 0.000 0.459 328 S N 0.002 115.603 115.700 -0.165 0.000 2.481 328 S HA 0.014 4.493 4.470 0.014 0.000 0.231 328 S C 0.169 174.762 174.600 -0.012 0.000 0.996 328 S CA 0.672 58.850 58.200 -0.038 0.000 0.942 328 S CB -0.012 63.203 63.200 0.025 0.000 0.768 328 S HN 0.838 nan 8.310 nan 0.000 0.520 329 D N -1.554 118.802 120.400 -0.073 0.000 2.769 329 D HA 0.469 5.118 4.640 0.014 0.000 0.309 329 D C -2.174 174.051 176.300 -0.125 0.000 1.315 329 D CA -0.415 53.559 54.000 -0.042 0.000 0.780 329 D CB 1.304 42.136 40.800 0.052 0.000 1.312 329 D HN 0.002 nan 8.370 nan 0.000 0.437 330 D N -0.484 119.866 120.400 -0.083 0.000 2.677 330 D HA 0.356 5.004 4.640 0.014 0.000 0.298 330 D C 0.186 176.434 176.300 -0.087 0.000 1.250 330 D CA -0.370 53.563 54.000 -0.111 0.000 0.888 330 D CB 1.483 42.240 40.800 -0.070 0.000 1.397 330 D HN 0.304 nan 8.370 nan 0.000 0.461 331 L N 0.624 121.769 121.223 -0.130 0.000 2.607 331 L HA 0.286 4.634 4.340 0.014 0.000 0.228 331 L C 0.690 177.513 176.870 -0.079 0.000 1.123 331 L CA 0.156 54.921 54.840 -0.125 0.000 0.890 331 L CB 0.036 41.932 42.059 -0.271 0.000 1.103 331 L HN 0.055 nan 8.230 nan 0.000 0.468 332 L N 0.009 121.191 121.223 -0.069 0.000 2.395 332 L HA 0.120 4.469 4.340 0.014 0.000 0.269 332 L C 1.779 178.629 176.870 -0.033 0.000 1.133 332 L CA -0.144 54.663 54.840 -0.056 0.000 0.812 332 L CB 1.335 43.351 42.059 -0.072 0.000 1.125 332 L HN 0.181 nan 8.230 nan 0.000 0.452 333 T N -1.312 113.227 114.554 -0.026 0.000 2.904 333 T HA -0.002 4.357 4.350 0.014 0.000 0.267 333 T C 0.565 175.256 174.700 -0.014 0.000 1.059 333 T CA 0.349 62.439 62.100 -0.015 0.000 1.137 333 T CB -0.034 68.826 68.868 -0.013 0.000 0.879 333 T HN 0.255 nan 8.240 nan 0.000 0.467 334 V N 3.349 123.250 119.914 -0.022 0.000 2.380 334 V HA 0.409 4.537 4.120 0.014 0.000 0.286 334 V C -2.632 173.442 176.094 -0.033 0.000 1.015 334 V CA -2.263 60.026 62.300 -0.019 0.000 0.834 334 V CB 1.432 33.244 31.823 -0.018 0.000 1.009 334 V HN 0.177 nan 8.190 nan 0.000 0.428 335 P HA 0.166 nan 4.420 nan 0.000 0.267 335 P C -0.195 177.075 177.300 -0.049 0.000 1.200 335 P CA -0.126 62.950 63.100 -0.040 0.000 0.772 335 P CB 0.559 32.267 31.700 0.014 0.000 0.855 336 L N 2.730 123.872 121.223 -0.135 0.000 2.426 336 L HA 0.114 4.462 4.340 0.014 0.000 0.271 336 L C 0.796 177.704 176.870 0.062 0.000 1.169 336 L CA 0.059 54.834 54.840 -0.108 0.000 0.836 336 L CB 0.080 41.934 42.059 -0.341 0.000 1.112 336 L HN 0.279 nan 8.230 nan 0.000 0.465 337 Q N 4.391 124.245 119.800 0.090 0.000 2.333 337 Q HA 0.534 4.883 4.340 0.014 0.000 0.268 337 Q C -0.742 175.355 176.000 0.162 0.000 1.007 337 Q CA -0.331 55.554 55.803 0.137 0.000 0.810 337 Q CB 2.753 31.542 28.738 0.085 0.000 1.264 337 Q HN 0.525 nan 8.270 nan 0.000 0.452 338 I N 2.077 122.766 120.570 0.198 0.000 2.354 338 I HA 0.365 4.543 4.170 0.014 0.000 0.292 338 I C -0.025 176.222 176.117 0.216 0.000 0.989 338 I CA -0.379 61.027 61.300 0.177 0.000 1.188 338 I CB 1.497 39.543 38.000 0.076 0.000 1.342 338 I HN 0.551 nan 8.210 nan 0.000 0.457 339 S N 2.892 118.693 115.700 0.169 0.000 2.541 339 S HA 0.432 4.910 4.470 0.014 0.000 0.271 339 S C -0.567 174.103 174.600 0.117 0.000 1.133 339 S CA -0.801 57.483 58.200 0.140 0.000 0.876 339 S CB 2.015 65.277 63.200 0.103 0.000 1.105 339 S HN 0.700 nan 8.310 nan 0.000 0.470 340 D N 0.890 121.345 120.400 0.091 0.000 2.837 340 D HA -0.129 4.519 4.640 0.014 0.000 0.230 340 D C 1.085 177.422 176.300 0.063 0.000 1.152 340 D CA 2.162 56.204 54.000 0.071 0.000 0.736 340 D CB -1.612 39.232 40.800 0.072 0.000 1.084 340 D HN 1.916 nan 8.370 nan 0.000 0.429 341 G N -0.453 108.388 108.800 0.068 0.000 2.179 341 G HA2 -0.338 3.630 3.960 0.014 0.000 0.257 341 G HA3 -0.338 3.630 3.960 0.014 0.000 0.257 341 G C 0.130 175.047 174.900 0.029 0.000 1.010 341 G CA 0.972 46.092 45.100 0.034 0.000 0.736 341 G HN 0.548 nan 8.290 nan 0.000 0.513 342 Q N -1.674 118.163 119.800 0.061 0.000 2.484 342 Q HA 0.795 5.144 4.340 0.014 0.000 0.285 342 Q C -1.207 174.853 176.000 0.101 0.000 1.097 342 Q CA -1.144 54.689 55.803 0.050 0.000 0.802 342 Q CB 2.548 31.297 28.738 0.017 0.000 1.444 342 Q HN 0.377 nan 8.270 nan 0.000 0.429 343 L N 1.027 122.296 121.223 0.075 0.000 2.406 343 L HA 0.441 4.790 4.340 0.014 0.000 0.272 343 L C -1.561 175.362 176.870 0.090 0.000 0.980 343 L CA -0.233 54.685 54.840 0.131 0.000 0.831 343 L CB 1.336 43.464 42.059 0.114 0.000 1.253 343 L HN 0.598 nan 8.230 nan 0.000 0.406 344 H N 2.163 121.247 119.070 0.024 0.000 2.505 344 H HA 0.617 5.182 4.556 0.014 0.000 0.351 344 H C -0.249 175.079 175.328 -0.001 0.000 1.151 344 H CA -0.258 55.795 56.048 0.007 0.000 1.339 344 H CB 0.765 30.528 29.762 0.001 0.000 1.483 344 H HN 0.563 nan 8.280 nan 0.000 0.558 345 R N 1.591 122.141 120.500 0.083 0.000 2.594 345 R HA 0.255 4.603 4.340 0.014 0.000 0.272 345 R C -0.380 175.948 176.300 0.046 0.000 1.074 345 R CA -0.634 55.486 56.100 0.034 0.000 1.105 345 R CB 0.383 30.672 30.300 -0.019 0.000 1.008 345 R HN 0.388 nan 8.270 nan 0.000 0.472 346 R N 3.180 123.693 120.500 0.021 0.000 2.623 346 R HA 0.040 4.389 4.340 0.014 0.000 0.271 346 R C -1.543 174.758 176.300 0.003 0.000 1.043 346 R CA -1.378 54.729 56.100 0.011 0.000 1.083 346 R CB 0.059 30.360 30.300 0.001 0.000 0.974 346 R HN 0.696 nan 8.270 nan 0.000 0.436 347 P HA -0.048 nan 4.420 nan 0.000 0.225 347 P C 0.683 177.977 177.300 -0.010 0.000 1.156 347 P CA 0.609 63.705 63.100 -0.007 0.000 0.787 347 P CB 0.292 31.986 31.700 -0.010 0.000 0.802 348 G N 1.459 110.254 108.800 -0.007 0.000 2.634 348 G HA2 0.318 4.286 3.960 0.014 0.000 0.255 348 G HA3 0.318 4.286 3.960 0.014 0.000 0.255 348 G C -2.595 172.304 174.900 -0.002 0.000 1.205 348 G CA -0.913 44.184 45.100 -0.005 0.000 0.884 348 G HN 0.068 nan 8.290 nan 0.000 0.549 349 P HA 0.280 nan 4.420 nan 0.000 0.270 349 P C 1.074 178.387 177.300 0.021 0.000 1.223 349 P CA 1.167 64.272 63.100 0.008 0.000 0.785 349 P CB 0.650 32.355 31.700 0.009 0.000 0.923 350 G N 0.813 109.635 108.800 0.036 0.000 2.574 350 G HA2 -0.322 3.647 3.960 0.014 0.000 0.286 350 G HA3 -0.322 3.647 3.960 0.014 0.000 0.286 350 G C 0.770 175.699 174.900 0.050 0.000 1.212 350 G CA 0.295 45.434 45.100 0.066 0.000 0.979 350 G HN 0.498 nan 8.290 nan 0.000 0.557 351 L N 2.210 123.476 121.223 0.071 0.000 2.552 351 L HA 0.332 4.681 4.340 0.014 0.000 0.227 351 L C 2.331 179.219 176.870 0.029 0.000 1.146 351 L CA 0.981 55.859 54.840 0.064 0.000 0.858 351 L CB -0.557 41.563 42.059 0.103 0.000 0.969 351 L HN 1.965 nan 8.230 nan 0.000 0.451 352 G N 1.691 110.503 108.800 0.020 0.000 2.221 352 G HA2 -0.287 3.682 3.960 0.014 0.000 0.265 352 G HA3 -0.287 3.682 3.960 0.014 0.000 0.265 352 G C 0.137 175.037 174.900 -0.000 0.000 1.041 352 G CA 0.712 45.816 45.100 0.006 0.000 0.807 352 G HN 0.509 nan 8.290 nan 0.000 0.502 353 I N -4.306 116.266 120.570 0.003 0.000 3.042 353 I HA 0.972 5.151 4.170 0.014 0.000 0.310 353 I C -0.678 175.435 176.117 -0.007 0.000 1.117 353 I CA -1.514 59.781 61.300 -0.008 0.000 1.003 353 I CB 2.535 40.527 38.000 -0.013 0.000 1.228 353 I HN 0.074 nan 8.210 nan 0.000 0.443 354 E N 2.985 123.176 120.200 -0.016 0.000 2.308 354 E HA 0.431 4.790 4.350 0.014 0.000 0.275 354 E C -1.593 174.993 176.600 -0.023 0.000 0.890 354 E CA -0.825 55.566 56.400 -0.015 0.000 0.754 354 E CB 2.343 32.036 29.700 -0.011 0.000 1.207 354 E HN 0.552 nan 8.360 nan 0.000 0.426 355 I N 3.287 123.842 120.570 -0.025 0.000 2.416 355 I HA 0.067 4.245 4.170 0.014 0.000 0.288 355 I C 0.326 176.428 176.117 -0.025 0.000 1.051 355 I CA -0.055 61.223 61.300 -0.037 0.000 1.375 355 I CB 0.642 38.617 38.000 -0.042 0.000 1.407 355 I HN 0.621 nan 8.210 nan 0.000 0.516 356 D N 9.439 129.823 120.400 -0.026 0.000 2.346 356 D HA 0.108 4.756 4.640 0.014 0.000 0.260 356 D C -1.681 174.616 176.300 -0.005 0.000 1.252 356 D CA -1.600 52.394 54.000 -0.010 0.000 0.895 356 D CB 1.762 42.561 40.800 -0.002 0.000 1.097 356 D HN 0.220 nan 8.370 nan 0.000 0.489 357 P HA -0.130 nan 4.420 nan 0.000 0.216 357 P C 0.714 178.021 177.300 0.011 0.000 1.153 357 P CA 0.937 64.040 63.100 0.006 0.000 0.858 357 P CB 0.366 32.071 31.700 0.008 0.000 0.789 358 D N -0.942 119.462 120.400 0.007 0.000 2.178 358 D HA -0.110 4.538 4.640 0.014 0.000 0.202 358 D C 1.815 178.128 176.300 0.021 0.000 0.974 358 D CA 0.966 54.968 54.000 0.004 0.000 0.841 358 D CB -0.236 40.555 40.800 -0.016 0.000 0.953 358 D HN 0.143 nan 8.370 nan 0.000 0.478 359 K N 0.702 121.128 120.400 0.044 0.000 2.057 359 K HA -0.074 4.254 4.320 0.014 0.000 0.206 359 K C 2.157 178.846 176.600 0.149 0.000 1.050 359 K CA 0.183 56.547 56.287 0.129 0.000 0.935 359 K CB -0.695 31.887 32.500 0.136 0.000 0.715 359 K HN 0.152 nan 8.250 nan 0.000 0.439 360 L N 1.336 122.590 121.223 0.052 0.000 2.017 360 L HA -0.098 4.250 4.340 0.014 0.000 0.208 360 L C 2.187 179.090 176.870 0.056 0.000 1.073 360 L CA 2.042 56.894 54.840 0.020 0.000 0.745 360 L CB -0.906 41.145 42.059 -0.014 0.000 0.894 360 L HN 0.151 nan 8.230 nan 0.000 0.432 361 A N -1.485 121.362 122.820 0.045 0.000 1.933 361 A HA -0.304 4.024 4.320 0.014 0.000 0.218 361 A C 2.298 179.901 177.584 0.031 0.000 1.175 361 A CA 1.868 53.928 52.037 0.039 0.000 0.628 361 A CB -1.028 17.990 19.000 0.031 0.000 0.814 361 A HN 0.735 nan 8.150 nan 0.000 0.444 362 H N -2.312 116.691 119.070 -0.112 0.000 2.395 362 H HA -0.061 4.504 4.556 0.014 0.000 0.299 362 H C 1.295 176.455 175.328 -0.280 0.000 1.070 362 H CA 1.878 57.771 56.048 -0.258 0.000 1.356 362 H CB -0.130 29.355 29.762 -0.462 0.000 1.401 362 H HN 0.540 nan 8.280 nan 0.000 0.524 363 Y N 0.777 121.070 120.300 -0.013 0.000 2.478 363 Y HA 0.131 4.690 4.550 0.015 0.000 0.261 363 Y C 0.940 176.892 175.900 0.086 0.000 1.127 363 Y CA -0.051 58.044 58.100 -0.008 0.000 1.288 363 Y CB -0.009 38.503 38.460 0.086 0.000 1.084 363 Y HN 0.141 nan 8.280 nan 0.000 0.530 364 R N 0.651 121.274 120.500 0.205 0.000 2.734 364 R HA 0.131 4.480 4.340 0.014 0.000 0.266 364 R C 0.284 176.664 176.300 0.132 0.000 1.044 364 R CA 1.025 57.251 56.100 0.209 0.000 1.128 364 R CB 0.012 30.398 30.300 0.144 0.000 1.010 364 R HN 0.173 nan 8.270 nan 0.000 0.461 365 T N -2.823 111.807 114.554 0.127 0.000 3.252 365 T HA 0.083 4.441 4.350 0.014 0.000 0.286 365 T C -0.284 174.450 174.700 0.057 0.000 1.013 365 T CA -0.682 61.463 62.100 0.075 0.000 0.914 365 T CB -0.207 68.702 68.868 0.067 0.000 1.131 365 T HN 0.756 nan 8.240 nan 0.000 0.529 366 D N 0.000 120.438 120.400 0.064 0.000 6.856 366 D HA 0.000 4.648 4.640 0.014 0.000 0.175 366 D CA 0.000 54.030 54.000 0.049 0.000 0.868 366 D CB 0.000 40.835 40.800 0.059 0.000 0.688 366 D HN 0.000 nan 8.370 nan 0.000 0.683