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 3dg3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVAIGAIP FSIPYTXXXX XXXXXXXAAE 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 K N 1.613 122.012 120.400 -0.002 0.000 2.159 2 K HA 0.659 4.977 4.320 -0.003 0.000 0.266 2 K C -0.639 175.969 176.600 0.014 0.000 0.975 2 K CA -0.533 55.755 56.287 0.001 0.000 0.865 2 K CB 1.523 34.025 32.500 0.003 0.000 1.087 2 K HN 0.367 nan 8.250 nan 0.000 0.446 3 I N 5.365 125.944 120.570 0.015 0.000 2.517 3 I HA -0.050 4.119 4.170 -0.003 0.000 0.285 3 I C 1.289 177.429 176.117 0.039 0.000 1.106 3 I CA -0.205 61.116 61.300 0.034 0.000 1.402 3 I CB 1.031 39.050 38.000 0.031 0.000 1.399 3 I HN 0.550 nan 8.210 nan 0.000 0.535 4 V N 3.142 123.089 119.914 0.056 0.000 3.621 4 V HA 0.609 4.728 4.120 -0.003 0.000 0.263 4 V C 0.598 176.710 176.094 0.030 0.000 1.272 4 V CA 0.439 62.761 62.300 0.037 0.000 1.080 4 V CB 0.073 31.916 31.823 0.032 0.000 0.816 4 V HN 0.759 nan 8.190 nan 0.000 0.451 5 A N -0.082 122.779 122.820 0.068 0.000 2.599 5 A HA 0.813 5.131 4.320 -0.003 0.000 0.294 5 A C -1.443 176.241 177.584 0.166 0.000 1.055 5 A CA -0.472 51.595 52.037 0.050 0.000 0.683 5 A CB 1.314 20.253 19.000 -0.101 0.000 1.278 5 A HN 0.288 nan 8.150 nan 0.000 0.412 6 I N 1.408 122.058 120.570 0.133 0.000 2.512 6 I HA 0.574 4.743 4.170 -0.003 0.000 0.287 6 I C 0.462 176.666 176.117 0.144 0.000 1.069 6 I CA -0.485 60.915 61.300 0.167 0.000 1.056 6 I CB 2.277 40.352 38.000 0.123 0.000 1.229 6 I HN 0.858 nan 8.210 nan 0.000 0.429 7 G N 4.012 112.923 108.800 0.185 0.000 2.473 7 G HA2 0.825 4.783 3.960 -0.003 0.000 0.321 7 G HA3 0.825 4.783 3.960 -0.003 0.000 0.321 7 G C -1.351 173.629 174.900 0.133 0.000 1.200 7 G CA -0.690 44.497 45.100 0.146 0.000 0.963 7 G HN 0.706 nan 8.290 nan 0.000 0.483 8 A N 1.078 123.967 122.820 0.115 0.000 2.457 8 A HA 0.673 4.992 4.320 -0.003 0.000 0.283 8 A C -0.667 176.989 177.584 0.120 0.000 1.166 8 A CA -0.453 51.654 52.037 0.117 0.000 0.740 8 A CB 0.509 19.571 19.000 0.103 0.000 1.181 8 A HN 0.580 nan 8.150 nan 0.000 0.446 9 I N 4.869 125.532 120.570 0.154 0.000 2.355 9 I HA 0.341 4.510 4.170 -0.003 0.000 0.288 9 I C -2.196 174.065 176.117 0.240 0.000 0.999 9 I CA -2.224 59.180 61.300 0.173 0.000 1.163 9 I CB 2.322 40.424 38.000 0.171 0.000 1.316 9 I HN 0.426 nan 8.210 nan 0.000 0.454 10 P HA 0.254 nan 4.420 nan 0.000 0.279 10 P C -1.169 176.276 177.300 0.242 0.000 1.239 10 P CA 0.051 63.231 63.100 0.134 0.000 0.789 10 P CB 0.780 32.519 31.700 0.064 0.000 0.933 11 F N -0.978 119.022 119.950 0.084 0.000 2.645 11 F HA 0.750 5.276 4.527 -0.003 0.000 0.310 11 F C -1.213 174.625 175.800 0.063 0.000 1.102 11 F CA -1.227 56.828 58.000 0.092 0.000 0.952 11 F CB 1.492 40.560 39.000 0.113 0.000 1.326 11 F HN 0.269 nan 8.300 nan 0.000 0.456 12 S N 2.165 118.016 115.700 0.253 0.000 2.614 12 S HA 0.798 5.266 4.470 -0.003 0.000 0.288 12 S C -1.481 173.209 174.600 0.149 0.000 1.137 12 S CA -0.522 57.733 58.200 0.091 0.000 0.992 12 S CB 0.847 64.091 63.200 0.073 0.000 1.026 12 S HN 0.679 nan 8.310 nan 0.000 0.486 13 I N 5.374 125.936 120.570 -0.012 0.000 2.478 13 I HA 0.382 4.551 4.170 -0.003 0.000 0.287 13 I C -2.475 173.630 176.117 -0.019 0.000 1.042 13 I CA -2.467 58.727 61.300 -0.177 0.000 1.067 13 I CB 2.464 40.229 38.000 -0.392 0.000 1.233 13 I HN 0.415 nan 8.210 nan 0.000 0.431 14 P HA 0.054 nan 4.420 nan 0.000 0.269 14 P C -1.174 176.199 177.300 0.122 0.000 1.215 14 P CA 0.122 63.293 63.100 0.119 0.000 0.780 14 P CB 0.380 32.154 31.700 0.124 0.000 0.898 15 Y N 0.412 120.714 120.300 0.003 0.000 2.335 15 Y HA 0.244 4.792 4.550 -0.003 0.000 0.323 15 Y C 1.423 177.337 175.900 0.024 0.000 1.224 15 Y CA 0.174 58.279 58.100 0.010 0.000 1.241 15 Y CB 0.540 39.007 38.460 0.012 0.000 1.235 15 Y HN 0.274 nan 8.280 nan 0.000 0.492 29 A N 1.546 124.421 122.820 0.092 0.000 2.415 29 A HA 0.593 4.911 4.320 -0.003 0.000 0.309 29 A C -0.070 177.293 177.584 -0.369 0.000 1.356 29 A CA -0.112 51.812 52.037 -0.189 0.000 0.998 29 A CB -0.387 18.430 19.000 -0.305 0.000 1.145 29 A HN 0.592 nan 8.150 nan 0.000 0.545 30 E N 3.033 123.098 120.200 -0.225 0.000 2.136 30 E HA 0.237 4.585 4.350 -0.003 0.000 0.246 30 E C -0.549 175.957 176.600 -0.157 0.000 1.017 30 E CA -0.092 56.181 56.400 -0.211 0.000 0.883 30 E CB 0.355 29.999 29.700 -0.093 0.000 1.199 30 E HN 0.860 nan 8.360 nan 0.000 0.447 31 H N -0.211 118.446 119.070 -0.688 0.000 2.748 31 H HA 0.565 5.119 4.556 -0.002 0.000 0.315 31 H C -0.353 174.587 175.328 -0.648 0.000 1.429 31 H CA -1.447 54.216 56.048 -0.642 0.000 1.444 31 H CB 1.700 31.118 29.762 -0.574 0.000 1.827 31 H HN 0.057 nan 8.280 nan 0.000 0.754 32 V N 2.035 121.894 119.914 -0.092 0.000 2.483 32 V HA 0.091 4.210 4.120 -0.003 0.000 0.297 32 V C -0.779 175.497 176.094 0.303 0.000 1.027 32 V CA -0.672 61.684 62.300 0.094 0.000 0.855 32 V CB 1.825 33.684 31.823 0.060 0.000 0.995 32 V HN 0.325 nan 8.190 nan 0.000 0.424 33 L N 6.929 128.426 121.223 0.457 0.000 2.281 33 L HA 0.566 4.905 4.340 -0.003 0.000 0.285 33 L C -0.312 176.670 176.870 0.187 0.000 1.074 33 L CA 0.461 55.502 54.840 0.336 0.000 0.817 33 L CB 1.258 43.457 42.059 0.234 0.000 1.168 33 L HN 0.460 nan 8.230 nan 0.000 0.434 34 V N 6.489 126.483 119.914 0.133 0.000 2.435 34 V HA 0.586 4.704 4.120 -0.003 0.000 0.290 34 V C 0.022 176.155 176.094 0.066 0.000 1.030 34 V CA -0.634 61.724 62.300 0.097 0.000 0.881 34 V CB 1.425 33.291 31.823 0.072 0.000 0.983 34 V HN 0.713 nan 8.190 nan 0.000 0.445 35 R N 3.392 123.935 120.500 0.070 0.000 2.513 35 R HA 0.671 5.010 4.340 -0.003 0.000 0.301 35 R C -1.552 174.747 176.300 -0.002 0.000 0.968 35 R CA -0.710 55.383 56.100 -0.011 0.000 0.872 35 R CB 2.421 32.699 30.300 -0.038 0.000 1.177 35 R HN 0.479 nan 8.270 nan 0.000 0.444 36 V N 4.174 124.044 119.914 -0.073 0.000 2.328 36 V HA 0.220 4.338 4.120 -0.003 0.000 0.278 36 V C -0.557 175.482 176.094 -0.092 0.000 1.021 36 V CA -0.787 61.513 62.300 -0.000 0.000 0.838 36 V CB 0.928 32.758 31.823 0.012 0.000 0.999 36 V HN 0.681 nan 8.190 nan 0.000 0.447 37 H N 2.012 121.096 119.070 0.023 0.000 2.473 37 H HA 0.622 5.177 4.556 -0.003 0.000 0.327 37 H C 0.601 175.936 175.328 0.012 0.000 1.105 37 H CA -0.215 55.844 56.048 0.018 0.000 1.280 37 H CB 1.408 31.180 29.762 0.018 0.000 1.450 37 H HN 0.741 nan 8.280 nan 0.000 0.492 38 T N -1.589 113.028 114.554 0.104 0.000 2.949 38 T HA 0.136 4.485 4.350 -0.003 0.000 0.287 38 T C 0.746 175.480 174.700 0.056 0.000 1.034 38 T CA -0.913 61.223 62.100 0.060 0.000 1.018 38 T CB 1.252 70.135 68.868 0.026 0.000 1.135 38 T HN 0.628 nan 8.240 nan 0.000 0.532 39 D N -0.596 119.824 120.400 0.034 0.000 2.363 39 D HA 0.002 4.641 4.640 -0.003 0.000 0.226 39 D C 0.427 176.740 176.300 0.021 0.000 1.020 39 D CA 0.187 54.203 54.000 0.026 0.000 0.892 39 D CB -0.223 40.587 40.800 0.016 0.000 0.900 39 D HN 0.518 nan 8.370 nan 0.000 0.531 40 D N -0.361 120.052 120.400 0.021 0.000 2.369 40 D HA 0.208 4.846 4.640 -0.003 0.000 0.211 40 D C 1.633 177.945 176.300 0.021 0.000 1.077 40 D CA 0.578 54.587 54.000 0.016 0.000 0.842 40 D CB 0.594 41.400 40.800 0.009 0.000 0.947 40 D HN 0.364 nan 8.370 nan 0.000 0.509 41 G N 1.149 109.969 108.800 0.033 0.000 2.179 41 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.260 41 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.260 41 G C 0.387 175.307 174.900 0.033 0.000 0.977 41 G CA -0.132 44.992 45.100 0.040 0.000 0.641 41 G HN 0.366 nan 8.290 nan 0.000 0.533 42 I N 0.761 121.343 120.570 0.021 0.000 2.472 42 I HA 0.450 4.618 4.170 -0.003 0.000 0.290 42 I C 0.312 176.412 176.117 -0.028 0.000 1.016 42 I CA -0.721 60.579 61.300 0.000 0.000 1.348 42 I CB 1.663 39.663 38.000 -0.000 0.000 1.417 42 I HN -0.113 nan 8.210 nan 0.000 0.521 43 V N 5.153 125.026 119.914 -0.068 0.000 2.443 43 V HA 0.464 4.583 4.120 -0.003 0.000 0.293 43 V C 0.457 176.482 176.094 -0.113 0.000 1.021 43 V CA -0.595 61.599 62.300 -0.176 0.000 0.848 43 V CB 1.373 33.041 31.823 -0.259 0.000 0.998 43 V HN 0.904 nan 8.190 nan 0.000 0.424 44 G N 3.143 111.887 108.800 -0.094 0.000 2.400 44 G HA2 0.689 4.647 3.960 -0.003 0.000 0.301 44 G HA3 0.689 4.647 3.960 -0.003 0.000 0.301 44 G C -0.497 174.384 174.900 -0.032 0.000 1.154 44 G CA -0.297 44.789 45.100 -0.024 0.000 0.852 44 G HN 1.063 nan 8.290 nan 0.000 0.511 45 V N -1.325 118.594 119.914 0.009 0.000 3.130 45 V HA 1.027 5.146 4.120 -0.003 0.000 0.310 45 V C -0.096 176.023 176.094 0.042 0.000 1.158 45 V CA -0.494 61.815 62.300 0.014 0.000 1.029 45 V CB 1.335 33.159 31.823 0.001 0.000 1.057 45 V HN 1.995 nan 8.190 nan 0.000 0.436 46 A N 1.859 124.704 122.820 0.043 0.000 2.544 46 A HA 0.810 5.128 4.320 -0.003 0.000 0.291 46 A C -1.053 176.573 177.584 0.070 0.000 1.055 46 A CA -0.187 51.874 52.037 0.039 0.000 0.651 46 A CB 1.457 20.453 19.000 -0.006 0.000 1.296 46 A HN 1.559 nan 8.150 nan 0.000 0.431 47 E N 0.069 120.313 120.200 0.072 0.000 2.299 47 E HA 0.793 5.141 4.350 -0.003 0.000 0.265 47 E C -0.514 176.094 176.600 0.013 0.000 0.911 47 E CA -0.770 55.705 56.400 0.126 0.000 0.789 47 E CB 2.317 32.167 29.700 0.251 0.000 1.246 47 E HN 1.500 nan 8.360 nan 0.000 0.427 48 A N 2.921 125.737 122.820 -0.006 0.000 2.310 48 A HA 0.471 4.790 4.320 -0.003 0.000 0.304 48 A C -2.537 174.934 177.584 -0.188 0.000 1.231 48 A CA -1.711 50.274 52.037 -0.085 0.000 0.799 48 A CB 0.952 19.930 19.000 -0.037 0.000 1.162 48 A HN 0.522 nan 8.150 nan 0.000 0.486 49 P HA 0.292 nan 4.420 nan 0.000 0.291 49 P C -2.936 174.256 177.300 -0.180 0.000 1.340 49 P CA -1.602 61.198 63.100 -0.500 0.000 0.799 49 P CB 1.116 32.440 31.700 -0.626 0.000 0.917 50 P HA 0.160 nan 4.420 nan 0.000 0.276 50 P C -0.235 177.015 177.300 -0.083 0.000 1.253 50 P CA -0.030 63.031 63.100 -0.065 0.000 0.766 50 P CB 0.660 32.320 31.700 -0.067 0.000 0.845 51 R N 5.694 126.161 120.500 -0.055 0.000 2.494 51 R HA 0.238 4.576 4.340 -0.003 0.000 0.284 51 R C -1.805 174.377 176.300 -0.197 0.000 1.525 51 R CA -1.932 54.086 56.100 -0.136 0.000 1.460 51 R CB 1.054 31.291 30.300 -0.106 0.000 1.134 51 R HN 0.394 nan 8.270 nan 0.000 0.592 52 P HA -0.141 nan 4.420 nan 0.000 0.219 52 P C 0.685 177.849 177.300 -0.228 0.000 1.146 52 P CA 1.201 64.088 63.100 -0.354 0.000 0.808 52 P CB 0.068 31.443 31.700 -0.540 0.000 0.779 53 F N -1.036 118.869 119.950 -0.075 0.000 2.773 53 F HA 0.125 4.650 4.527 -0.003 0.000 0.304 53 F C 1.771 177.480 175.800 -0.151 0.000 1.129 53 F CA 0.121 58.065 58.000 -0.092 0.000 1.378 53 F CB -0.104 38.846 39.000 -0.083 0.000 1.095 53 F HN -0.081 nan 8.300 nan 0.000 0.565 54 T N -2.457 112.022 114.554 -0.125 0.000 3.115 54 T HA 0.044 4.393 4.350 -0.003 0.000 0.256 54 T C 0.592 175.007 174.700 -0.475 0.000 0.970 54 T CA 0.459 62.324 62.100 -0.393 0.000 1.010 54 T CB 0.076 68.521 68.868 -0.705 0.000 1.151 54 T HN 0.056 nan 8.240 nan 0.000 0.479 55 Y N 0.383 120.673 120.300 -0.016 0.000 2.423 55 Y HA 0.509 5.057 4.550 -0.004 0.000 0.257 55 Y C 1.837 177.721 175.900 -0.027 0.000 1.087 55 Y CA -0.326 57.759 58.100 -0.024 0.000 1.258 55 Y CB 0.394 38.829 38.460 -0.040 0.000 1.237 55 Y HN 0.322 nan 8.280 nan 0.000 0.517 56 G N 0.571 109.414 108.800 0.071 0.000 2.157 56 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.248 56 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.248 56 G C 0.000 174.904 174.900 0.006 0.000 0.979 56 G CA 0.011 45.128 45.100 0.028 0.000 0.650 56 G HN 0.358 nan 8.290 nan 0.000 0.529 57 E N 0.906 121.119 120.200 0.023 0.000 2.319 57 E HA 0.546 4.895 4.350 -0.003 0.000 0.268 57 E C 0.664 177.234 176.600 -0.049 0.000 1.050 57 E CA 0.319 56.718 56.400 -0.002 0.000 0.878 57 E CB 1.003 30.716 29.700 0.022 0.000 1.066 57 E HN 0.421 nan 8.360 nan 0.000 0.406 58 T N -1.602 112.925 114.554 -0.046 0.000 2.930 58 T HA 0.130 4.478 4.350 -0.003 0.000 0.290 58 T C 0.831 175.505 174.700 -0.043 0.000 1.052 58 T CA -0.822 61.240 62.100 -0.063 0.000 1.017 58 T CB 1.820 70.655 68.868 -0.055 0.000 1.137 58 T HN 0.522 nan 8.240 nan 0.000 0.511 59 Q N 0.346 120.118 119.800 -0.047 0.000 2.096 59 Q HA -0.136 4.203 4.340 -0.003 0.000 0.204 59 Q C 1.882 177.874 176.000 -0.014 0.000 0.982 59 Q CA 2.261 58.044 55.803 -0.033 0.000 0.850 59 Q CB -0.639 28.074 28.738 -0.041 0.000 0.901 59 Q HN 0.886 nan 8.270 nan 0.000 0.422 60 T N -0.414 114.131 114.554 -0.014 0.000 2.746 60 T HA -0.109 4.240 4.350 -0.003 0.000 0.267 60 T C 1.576 176.276 174.700 0.001 0.000 1.039 60 T CA 1.166 63.264 62.100 -0.002 0.000 1.142 60 T CB -0.581 68.284 68.868 -0.005 0.000 0.866 60 T HN 0.585 nan 8.240 nan 0.000 0.444 61 G N 1.082 109.878 108.800 -0.007 0.000 2.408 61 G HA2 -0.108 3.851 3.960 -0.003 0.000 0.217 61 G HA3 -0.108 3.851 3.960 -0.003 0.000 0.217 61 G C 1.531 176.433 174.900 0.004 0.000 1.150 61 G CA 0.366 45.462 45.100 -0.006 0.000 0.776 61 G HN 0.475 nan 8.290 nan 0.000 0.542 62 I N 0.346 120.922 120.570 0.010 0.000 2.179 62 I HA -0.156 4.012 4.170 -0.003 0.000 0.242 62 I C 2.772 178.920 176.117 0.052 0.000 1.088 62 I CA 0.559 61.880 61.300 0.034 0.000 1.357 62 I CB -0.255 37.759 38.000 0.024 0.000 1.051 62 I HN 0.019 nan 8.210 nan 0.000 0.409 63 V N 1.065 121.004 119.914 0.042 0.000 2.343 63 V HA -0.307 3.812 4.120 -0.003 0.000 0.247 63 V C 2.691 178.811 176.094 0.044 0.000 1.051 63 V CA 2.007 64.338 62.300 0.051 0.000 1.036 63 V CB -1.055 30.794 31.823 0.044 0.000 0.654 63 V HN 0.499 nan 8.190 nan 0.000 0.451 64 A N -0.533 122.306 122.820 0.031 0.000 1.877 64 A HA -0.179 4.140 4.320 -0.003 0.000 0.216 64 A C 2.459 180.067 177.584 0.041 0.000 1.186 64 A CA 2.052 54.107 52.037 0.029 0.000 0.620 64 A CB -0.814 18.202 19.000 0.026 0.000 0.822 64 A HN 0.326 nan 8.150 nan 0.000 0.443 65 V N 0.062 119.984 119.914 0.013 0.000 2.515 65 V HA -0.186 3.933 4.120 -0.003 0.000 0.250 65 V C 2.232 178.256 176.094 -0.118 0.000 1.058 65 V CA 1.949 64.204 62.300 -0.076 0.000 1.064 65 V CB -0.387 31.305 31.823 -0.220 0.000 0.675 65 V HN 0.566 nan 8.190 nan 0.000 0.461 66 I N -0.328 120.274 120.570 0.054 0.000 2.233 66 I HA -0.177 3.991 4.170 -0.003 0.000 0.243 66 I C 2.500 178.677 176.117 0.100 0.000 1.093 66 I CA 1.755 63.160 61.300 0.174 0.000 1.380 66 I CB -0.382 37.736 38.000 0.197 0.000 1.067 66 I HN 0.365 nan 8.210 nan 0.000 0.413 67 E N 0.462 120.695 120.200 0.054 0.000 2.106 67 E HA -0.234 4.115 4.350 -0.003 0.000 0.192 67 E C 2.122 178.701 176.600 -0.036 0.000 0.984 67 E CA 1.040 57.452 56.400 0.020 0.000 0.806 67 E CB -0.054 29.654 29.700 0.013 0.000 0.750 67 E HN 0.583 nan 8.360 nan 0.000 0.458 68 Q N -1.103 118.654 119.800 -0.071 0.000 2.302 68 Q HA -0.018 4.321 4.340 -0.003 0.000 0.202 68 Q C 0.916 176.635 176.000 -0.468 0.000 0.936 68 Q CA 0.858 56.514 55.803 -0.246 0.000 0.886 68 Q CB 0.356 28.941 28.738 -0.256 0.000 0.986 68 Q HN 0.326 nan 8.270 nan 0.000 0.487 69 Y N -2.580 117.602 120.300 -0.197 0.000 2.817 69 Y HA 0.068 4.617 4.550 -0.002 0.000 0.257 69 Y C 1.553 177.380 175.900 -0.122 0.000 1.055 69 Y CA -0.191 57.762 58.100 -0.246 0.000 1.319 69 Y CB 0.053 38.221 38.460 -0.487 0.000 1.481 69 Y HN -0.067 nan 8.280 nan 0.000 0.471 70 F N 0.484 120.531 119.950 0.161 0.000 2.113 70 F HA -0.091 4.435 4.527 -0.003 0.000 0.297 70 F C 2.484 178.314 175.800 0.050 0.000 1.103 70 F CA 0.956 59.005 58.000 0.081 0.000 1.248 70 F CB -1.388 37.645 39.000 0.055 0.000 0.999 70 F HN 0.050 nan 8.300 nan 0.000 0.475 71 A N 1.229 124.183 122.820 0.224 0.000 1.859 71 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 71 A C 0.055 177.690 177.584 0.085 0.000 1.198 71 A CA 2.101 54.216 52.037 0.130 0.000 0.629 71 A CB -2.289 16.765 19.000 0.090 0.000 0.830 71 A HN 0.280 nan 8.150 nan 0.000 0.446 72 P HA -0.097 nan 4.420 nan 0.000 0.220 72 P C 1.273 178.599 177.300 0.042 0.000 1.148 72 P CA 1.810 64.923 63.100 0.022 0.000 0.803 72 P CB -0.120 31.565 31.700 -0.025 0.000 0.782 73 A N -0.673 122.197 122.820 0.082 0.000 2.123 73 A HA 0.065 4.383 4.320 -0.003 0.000 0.214 73 A C 2.199 179.831 177.584 0.081 0.000 1.152 73 A CA 0.709 52.802 52.037 0.092 0.000 0.728 73 A CB -0.967 18.123 19.000 0.149 0.000 0.814 73 A HN 0.161 nan 8.150 nan 0.000 0.464 74 L N -0.717 120.556 121.223 0.084 0.000 2.575 74 L HA 0.298 4.636 4.340 -0.003 0.000 0.228 74 L C 0.209 177.104 176.870 0.042 0.000 1.075 74 L CA -0.216 54.659 54.840 0.058 0.000 0.867 74 L CB -0.126 41.969 42.059 0.059 0.000 1.097 74 L HN 0.180 nan 8.230 nan 0.000 0.485 75 I N 1.139 121.735 120.570 0.043 0.000 2.752 75 I HA -0.020 4.149 4.170 -0.003 0.000 0.289 75 I C 1.401 177.531 176.117 0.022 0.000 1.197 75 I CA 1.287 62.606 61.300 0.032 0.000 1.432 75 I CB 0.397 38.413 38.000 0.027 0.000 1.359 75 I HN 0.387 nan 8.210 nan 0.000 0.571 76 G N 5.107 113.917 108.800 0.018 0.000 2.259 76 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.217 76 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.217 76 G C 0.156 175.060 174.900 0.007 0.000 1.001 76 G CA -0.573 44.534 45.100 0.011 0.000 0.627 76 G HN 0.436 nan 8.290 nan 0.000 0.501 77 L N 2.181 123.408 121.223 0.007 0.000 2.436 77 L HA 0.558 4.896 4.340 -0.003 0.000 0.265 77 L C 1.552 178.415 176.870 -0.011 0.000 1.168 77 L CA 0.075 54.913 54.840 -0.002 0.000 0.815 77 L CB 1.053 43.110 42.059 -0.002 0.000 1.109 77 L HN 0.440 nan 8.230 nan 0.000 0.462 78 T N -1.390 113.151 114.554 -0.021 0.000 2.881 78 T HA 0.338 4.686 4.350 -0.003 0.000 0.278 78 T C 1.007 175.674 174.700 -0.056 0.000 0.982 78 T CA -0.827 61.254 62.100 -0.031 0.000 0.989 78 T CB 0.888 69.737 68.868 -0.032 0.000 1.058 78 T HN 0.464 nan 8.240 nan 0.000 0.529 79 L N 0.873 122.054 121.223 -0.071 0.000 2.622 79 L HA 0.086 4.424 4.340 -0.003 0.000 0.233 79 L C 1.909 178.677 176.870 -0.170 0.000 1.156 79 L CA 0.814 55.583 54.840 -0.119 0.000 0.866 79 L CB -0.723 41.271 42.059 -0.108 0.000 0.980 79 L HN 0.950 nan 8.230 nan 0.000 0.448 80 T N -4.731 109.750 114.554 -0.122 0.000 3.269 80 T HA 0.227 4.576 4.350 -0.003 0.000 0.269 80 T C 0.503 175.148 174.700 -0.092 0.000 0.993 80 T CA -0.383 61.642 62.100 -0.126 0.000 0.909 80 T CB 0.070 68.885 68.868 -0.088 0.000 1.115 80 T HN 0.223 nan 8.240 nan 0.000 0.543 81 E N 0.552 120.698 120.200 -0.089 0.000 3.575 81 E HA 0.271 4.620 4.350 -0.003 0.000 0.201 81 E C 1.213 177.781 176.600 -0.053 0.000 0.999 81 E CA -0.343 56.026 56.400 -0.053 0.000 1.315 81 E CB 0.523 30.205 29.700 -0.031 0.000 1.146 81 E HN 0.317 nan 8.360 nan 0.000 0.453 82 R N 0.755 121.199 120.500 -0.093 0.000 2.117 82 R HA -0.140 4.198 4.340 -0.003 0.000 0.243 82 R C 1.582 177.889 176.300 0.013 0.000 1.143 82 R CA 1.063 57.117 56.100 -0.077 0.000 0.968 82 R CB 0.112 30.322 30.300 -0.151 0.000 0.863 82 R HN 0.135 nan 8.270 nan 0.000 0.444 83 E N 0.169 120.377 120.200 0.013 0.000 2.208 83 E HA -0.093 4.255 4.350 -0.003 0.000 0.193 83 E C 2.068 178.718 176.600 0.083 0.000 0.988 83 E CA 0.762 57.195 56.400 0.055 0.000 0.828 83 E CB 0.062 29.780 29.700 0.029 0.000 0.763 83 E HN 0.161 nan 8.360 nan 0.000 0.478 84 V N 1.300 121.240 119.914 0.044 0.000 2.379 84 V HA -0.176 3.942 4.120 -0.003 0.000 0.245 84 V C 2.422 178.541 176.094 0.042 0.000 1.044 84 V CA 1.635 63.958 62.300 0.039 0.000 1.036 84 V CB -0.757 31.078 31.823 0.019 0.000 0.664 84 V HN 0.214 nan 8.190 nan 0.000 0.453 85 A N -0.780 122.060 122.820 0.034 0.000 1.902 85 A HA -0.280 4.039 4.320 -0.003 0.000 0.217 85 A C 2.257 179.855 177.584 0.024 0.000 1.181 85 A CA 1.933 53.981 52.037 0.018 0.000 0.623 85 A CB -0.902 18.097 19.000 -0.002 0.000 0.818 85 A HN 0.692 nan 8.150 nan 0.000 0.443 86 H N -0.139 118.913 119.070 -0.031 0.000 2.321 86 H HA -0.114 4.440 4.556 -0.003 0.000 0.300 86 H C 1.985 177.299 175.328 -0.023 0.000 1.087 86 H CA 2.087 58.116 56.048 -0.032 0.000 1.319 86 H CB -0.073 29.688 29.762 -0.003 0.000 1.379 86 H HN 0.437 nan 8.280 nan 0.000 0.501 87 T N 0.856 115.438 114.554 0.046 0.000 2.777 87 T HA -0.072 4.277 4.350 -0.003 0.000 0.266 87 T C 2.215 176.900 174.700 -0.024 0.000 1.040 87 T CA 1.034 63.136 62.100 0.003 0.000 1.141 87 T CB -0.035 68.868 68.868 0.059 0.000 0.868 87 T HN 0.378 nan 8.240 nan 0.000 0.444 88 R N 0.533 121.034 120.500 0.002 0.000 2.066 88 R HA 0.102 4.441 4.340 -0.003 0.000 0.232 88 R C 2.601 178.927 176.300 0.043 0.000 1.131 88 R CA 1.247 57.366 56.100 0.031 0.000 0.955 88 R CB -0.317 30.014 30.300 0.051 0.000 0.851 88 R HN 0.384 nan 8.270 nan 0.000 0.432 89 M N 0.003 119.584 119.600 -0.032 0.000 2.229 89 M HA -0.077 4.402 4.480 -0.003 0.000 0.264 89 M C 2.349 178.620 176.300 -0.048 0.000 1.063 89 M CA 1.350 56.604 55.300 -0.077 0.000 1.114 89 M CB -0.215 32.135 32.600 -0.417 0.000 1.387 89 M HN 0.212 nan 8.290 nan 0.000 0.420 90 A N 0.377 123.109 122.820 -0.147 0.000 2.125 90 A HA -0.127 4.192 4.320 -0.003 0.000 0.219 90 A C 2.070 179.628 177.584 -0.044 0.000 1.156 90 A CA 1.164 53.114 52.037 -0.146 0.000 0.671 90 A CB -0.606 18.259 19.000 -0.225 0.000 0.794 90 A HN 0.450 nan 8.150 nan 0.000 0.459 91 R N -0.427 120.076 120.500 0.005 0.000 2.115 91 R HA -0.039 4.300 4.340 -0.003 0.000 0.230 91 R C 0.046 176.356 176.300 0.016 0.000 1.111 91 R CA 1.114 57.225 56.100 0.019 0.000 0.976 91 R CB -0.446 29.880 30.300 0.043 0.000 0.870 91 R HN 0.362 nan 8.270 nan 0.000 0.445 92 T N 1.513 116.102 114.554 0.058 0.000 2.817 92 T HA 0.239 4.588 4.350 -0.003 0.000 0.293 92 T C -0.013 174.696 174.700 0.015 0.000 0.964 92 T CA -0.363 61.745 62.100 0.014 0.000 1.085 92 T CB 2.043 70.944 68.868 0.054 0.000 0.921 92 T HN -0.204 nan 8.240 nan 0.000 0.502 93 V N 3.780 123.675 119.914 -0.032 0.000 2.732 93 V HA 0.591 4.710 4.120 -0.003 0.000 0.297 93 V C 1.341 177.423 176.094 -0.020 0.000 1.060 93 V CA 0.783 63.067 62.300 -0.026 0.000 1.038 93 V CB 0.535 32.338 31.823 -0.032 0.000 1.003 93 V HN 1.245 nan 8.190 nan 0.000 0.481 94 G N 3.767 112.555 108.800 -0.020 0.000 2.566 94 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.280 94 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.280 94 G C 0.233 175.124 174.900 -0.014 0.000 1.225 94 G CA 0.160 45.248 45.100 -0.021 0.000 0.966 94 G HN 1.169 nan 8.290 nan 0.000 0.560 95 N N 0.039 118.734 118.700 -0.009 0.000 2.714 95 N HA -0.170 4.569 4.740 -0.003 0.000 0.252 95 N C -0.860 174.622 175.510 -0.047 0.000 1.014 95 N CA 1.177 54.238 53.050 0.019 0.000 0.735 95 N CB -0.504 38.064 38.487 0.135 0.000 0.924 95 N HN 0.587 nan 8.380 nan 0.000 0.540 96 P HA -0.235 nan 4.420 nan 0.000 0.214 96 P C 1.609 178.733 177.300 -0.293 0.000 1.163 96 P CA 2.272 65.186 63.100 -0.309 0.000 0.883 96 P CB -0.225 31.123 31.700 -0.586 0.000 0.788 97 T N -2.655 111.729 114.554 -0.283 0.000 2.915 97 T HA 0.065 4.414 4.350 -0.003 0.000 0.269 97 T C 2.106 176.733 174.700 -0.122 0.000 1.071 97 T CA 1.145 63.125 62.100 -0.200 0.000 1.132 97 T CB -1.036 67.744 68.868 -0.147 0.000 0.878 97 T HN 0.054 nan 8.240 nan 0.000 0.479 98 A N 2.279 125.065 122.820 -0.057 0.000 1.873 98 A HA -0.017 4.302 4.320 -0.003 0.000 0.215 98 A C 2.445 179.979 177.584 -0.084 0.000 1.186 98 A CA 1.584 53.638 52.037 0.028 0.000 0.616 98 A CB -0.562 18.563 19.000 0.209 0.000 0.823 98 A HN 0.582 nan 8.150 nan 0.000 0.442 99 K N -0.259 120.016 120.400 -0.209 0.000 2.025 99 K HA -0.016 4.303 4.320 -0.003 0.000 0.207 99 K C 2.327 178.769 176.600 -0.263 0.000 1.049 99 K CA 1.105 57.147 56.287 -0.408 0.000 0.933 99 K CB -0.343 31.911 32.500 -0.410 0.000 0.714 99 K HN 0.419 nan 8.250 nan 0.000 0.438 100 A N 1.636 124.323 122.820 -0.222 0.000 1.902 100 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 100 A C 2.395 179.852 177.584 -0.210 0.000 1.181 100 A CA 1.936 53.839 52.037 -0.223 0.000 0.623 100 A CB -0.774 18.077 19.000 -0.247 0.000 0.818 100 A HN 0.342 nan 8.150 nan 0.000 0.443 101 A N -0.070 122.655 122.820 -0.158 0.000 1.902 101 A HA -0.094 4.225 4.320 -0.003 0.000 0.217 101 A C 2.131 179.670 177.584 -0.075 0.000 1.181 101 A CA 1.548 53.520 52.037 -0.107 0.000 0.623 101 A CB -0.605 18.366 19.000 -0.049 0.000 0.818 101 A HN 0.507 nan 8.150 nan 0.000 0.443 102 I N -0.407 120.116 120.570 -0.080 0.000 2.226 102 I HA -0.251 3.918 4.170 -0.003 0.000 0.245 102 I C 2.311 178.409 176.117 -0.032 0.000 1.100 102 I CA 1.935 63.203 61.300 -0.052 0.000 1.374 102 I CB -0.441 37.502 38.000 -0.096 0.000 1.057 102 I HN 0.425 nan 8.210 nan 0.000 0.413 103 D N 0.968 121.338 120.400 -0.051 0.000 2.097 103 D HA -0.212 4.427 4.640 -0.003 0.000 0.195 103 D C 2.326 178.732 176.300 0.176 0.000 0.989 103 D CA 1.610 55.645 54.000 0.059 0.000 0.827 103 D CB 0.024 40.858 40.800 0.056 0.000 0.966 103 D HN 0.183 nan 8.370 nan 0.000 0.456 104 M N -0.120 119.448 119.600 -0.053 0.000 2.175 104 M HA -0.030 4.448 4.480 -0.003 0.000 0.264 104 M C 2.337 178.743 176.300 0.177 0.000 1.063 104 M CA 1.249 56.489 55.300 -0.101 0.000 1.119 104 M CB -0.168 32.096 32.600 -0.559 0.000 1.377 104 M HN 0.119 nan 8.290 nan 0.000 0.415 105 A N 0.322 123.192 122.820 0.083 0.000 1.930 105 A HA -0.119 4.199 4.320 -0.003 0.000 0.217 105 A C 2.137 179.784 177.584 0.105 0.000 1.175 105 A CA 1.361 53.449 52.037 0.085 0.000 0.627 105 A CB -0.536 18.485 19.000 0.035 0.000 0.815 105 A HN 0.432 nan 8.150 nan 0.000 0.443 106 M N -2.438 117.221 119.600 0.098 0.000 2.117 106 M HA -0.179 4.299 4.480 -0.003 0.000 0.262 106 M C 2.119 178.460 176.300 0.069 0.000 1.065 106 M CA 1.489 56.811 55.300 0.037 0.000 1.114 106 M CB -0.352 32.228 32.600 -0.033 0.000 1.361 106 M HN 0.648 nan 8.290 nan 0.000 0.408 107 W N 0.909 122.285 121.300 0.127 0.000 2.363 107 W HA -0.212 4.446 4.660 -0.003 0.000 0.296 107 W C 2.158 178.749 176.519 0.121 0.000 1.212 107 W CA 1.490 58.936 57.345 0.168 0.000 1.260 107 W CB -0.411 29.277 29.460 0.381 0.000 1.131 107 W HN 0.309 nan 8.180 nan 0.000 0.530 108 D N -0.202 120.415 120.400 0.360 0.000 2.097 108 D HA -0.186 4.452 4.640 -0.003 0.000 0.195 108 D C 2.189 178.562 176.300 0.123 0.000 0.989 108 D CA 2.116 56.246 54.000 0.216 0.000 0.827 108 D CB -0.537 40.363 40.800 0.168 0.000 0.966 108 D HN -0.009 nan 8.370 nan 0.000 0.456 109 A N 0.042 122.913 122.820 0.085 0.000 1.902 109 A HA -0.107 4.211 4.320 -0.003 0.000 0.217 109 A C 2.211 179.809 177.584 0.023 0.000 1.181 109 A CA 1.474 53.530 52.037 0.032 0.000 0.623 109 A CB -0.918 18.086 19.000 0.006 0.000 0.818 109 A HN 0.393 nan 8.150 nan 0.000 0.443 110 L N 0.093 121.328 121.223 0.020 0.000 2.017 110 L HA -0.017 4.322 4.340 -0.003 0.000 0.208 110 L C 2.403 179.292 176.870 0.031 0.000 1.073 110 L CA 2.371 57.203 54.840 -0.014 0.000 0.745 110 L CB -1.084 40.913 42.059 -0.103 0.000 0.894 110 L HN 0.294 nan 8.230 nan 0.000 0.432 111 G N -1.490 107.364 108.800 0.089 0.000 2.418 111 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.217 111 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.217 111 G C 1.462 176.387 174.900 0.042 0.000 1.158 111 G CA 0.775 45.923 45.100 0.080 0.000 0.771 111 G HN 0.549 nan 8.290 nan 0.000 0.545 112 Q N 0.339 120.162 119.800 0.038 0.000 2.124 112 Q HA -0.059 4.279 4.340 -0.003 0.000 0.202 112 Q C 2.968 178.975 176.000 0.012 0.000 0.977 112 Q CA 1.461 57.277 55.803 0.021 0.000 0.850 112 Q CB -0.109 28.640 28.738 0.017 0.000 0.901 112 Q HN 0.450 nan 8.270 nan 0.000 0.429 113 S N 0.711 116.417 115.700 0.009 0.000 2.402 113 S HA -0.028 4.441 4.470 -0.003 0.000 0.229 113 S C 1.683 176.284 174.600 0.001 0.000 1.021 113 S CA 0.837 59.038 58.200 0.001 0.000 0.974 113 S CB 0.053 63.249 63.200 -0.006 0.000 0.800 113 S HN 0.293 nan 8.310 nan 0.000 0.484 114 L N 0.058 121.284 121.223 0.005 0.000 2.640 114 L HA 0.348 4.687 4.340 -0.003 0.000 0.230 114 L C 0.242 177.115 176.870 0.005 0.000 1.123 114 L CA -0.119 54.723 54.840 0.004 0.000 0.900 114 L CB -0.071 41.992 42.059 0.006 0.000 1.146 114 L HN 0.113 nan 8.230 nan 0.000 0.484 115 R N 0.536 121.040 120.500 0.007 0.000 3.423 115 R HA -0.130 4.208 4.340 -0.003 0.000 0.271 115 R C -0.863 175.438 176.300 0.002 0.000 1.093 115 R CA 0.422 56.524 56.100 0.003 0.000 0.730 115 R CB -2.133 28.166 30.300 -0.001 0.000 1.190 115 R HN 0.284 nan 8.270 nan 0.000 0.437 116 L N -0.077 121.152 121.223 0.009 0.000 2.388 116 L HA 0.458 4.797 4.340 -0.003 0.000 0.264 116 L C 0.785 177.658 176.870 0.007 0.000 0.998 116 L CA -0.960 53.883 54.840 0.005 0.000 0.817 116 L CB 2.208 44.275 42.059 0.013 0.000 1.338 116 L HN 0.180 nan 8.230 nan 0.000 0.414 117 S N 0.486 116.175 115.700 -0.018 0.000 2.592 117 S HA 0.252 4.721 4.470 -0.003 0.000 0.271 117 S C 1.008 175.574 174.600 -0.057 0.000 1.326 117 S CA -0.829 57.350 58.200 -0.034 0.000 1.024 117 S CB 1.714 64.879 63.200 -0.058 0.000 0.921 117 S HN 0.341 nan 8.310 nan 0.000 0.527 118 V N 2.108 121.969 119.914 -0.089 0.000 2.343 118 V HA -0.161 3.957 4.120 -0.003 0.000 0.247 118 V C 2.917 178.804 176.094 -0.345 0.000 1.051 118 V CA 2.336 64.512 62.300 -0.206 0.000 1.036 118 V CB -1.256 30.347 31.823 -0.367 0.000 0.654 118 V HN 1.065 nan 8.190 nan 0.000 0.451 119 S N 0.342 115.860 115.700 -0.303 0.000 2.365 119 S HA -0.296 4.173 4.470 -0.003 0.000 0.225 119 S C 2.069 176.489 174.600 -0.300 0.000 1.039 119 S CA 2.293 60.297 58.200 -0.326 0.000 1.033 119 S CB -0.345 62.719 63.200 -0.227 0.000 0.887 119 S HN 0.888 nan 8.310 nan 0.000 0.447 120 E N 0.194 120.275 120.200 -0.198 0.000 2.106 120 E HA -0.129 4.220 4.350 -0.003 0.000 0.192 120 E C 2.213 178.725 176.600 -0.147 0.000 0.984 120 E CA 1.125 57.427 56.400 -0.163 0.000 0.806 120 E CB -0.468 29.171 29.700 -0.103 0.000 0.750 120 E HN 0.546 nan 8.360 nan 0.000 0.458 121 M N 0.689 120.228 119.600 -0.103 0.000 2.213 121 M HA -0.081 4.397 4.480 -0.003 0.000 0.263 121 M C 2.266 178.517 176.300 -0.080 0.000 1.062 121 M CA 1.283 56.581 55.300 -0.004 0.000 1.105 121 M CB -0.184 32.528 32.600 0.187 0.000 1.385 121 M HN 0.164 nan 8.290 nan 0.000 0.417 122 L N -1.241 119.801 121.223 -0.303 0.000 2.313 122 L HA 0.001 4.340 4.340 -0.003 0.000 0.214 122 L C 1.756 178.296 176.870 -0.550 0.000 1.119 122 L CA 0.976 55.546 54.840 -0.450 0.000 0.809 122 L CB -0.180 41.466 42.059 -0.689 0.000 0.933 122 L HN 0.579 nan 8.230 nan 0.000 0.449 123 G N -2.514 106.001 108.800 -0.475 0.000 3.609 123 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.219 123 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.219 123 G C 0.880 175.590 174.900 -0.317 0.000 0.951 123 G CA -0.118 44.708 45.100 -0.456 0.000 0.867 123 G HN 0.251 nan 8.290 nan 0.000 0.478 124 G N 0.103 108.701 108.800 -0.336 0.000 2.341 124 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.292 124 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.292 124 G C 0.776 175.571 174.900 -0.174 0.000 1.021 124 G CA 1.208 46.171 45.100 -0.227 0.000 0.905 124 G HN 1.284 nan 8.290 nan 0.000 0.508 125 Y N 0.040 120.169 120.300 -0.285 0.000 2.128 125 Y HA 0.176 4.725 4.550 -0.001 0.000 0.284 125 Y C 1.809 177.623 175.900 -0.144 0.000 1.154 125 Y CA 2.509 60.493 58.100 -0.193 0.000 1.149 125 Y CB 0.257 38.608 38.460 -0.181 0.000 0.976 125 Y HN 0.481 nan 8.280 nan 0.000 0.505 126 T N -1.782 112.676 114.554 -0.159 0.000 2.754 126 T HA 0.236 4.585 4.350 -0.003 0.000 0.296 126 T C -0.563 174.053 174.700 -0.140 0.000 1.205 126 T CA -0.183 61.800 62.100 -0.195 0.000 1.009 126 T CB 1.229 70.029 68.868 -0.113 0.000 1.368 126 T HN 0.288 nan 8.240 nan 0.000 0.509 127 D N 0.260 120.579 120.400 -0.136 0.000 2.431 127 D HA 0.182 4.821 4.640 -0.003 0.000 0.213 127 D C 0.510 176.710 176.300 -0.167 0.000 1.130 127 D CA -0.263 53.670 54.000 -0.112 0.000 0.834 127 D CB 0.268 41.034 40.800 -0.058 0.000 0.985 127 D HN 0.722 nan 8.370 nan 0.000 0.504 128 R N -1.509 118.866 120.500 -0.208 0.000 2.716 128 R HA 0.634 4.972 4.340 -0.003 0.000 0.271 128 R C -1.531 174.681 176.300 -0.146 0.000 1.028 128 R CA -0.910 55.021 56.100 -0.282 0.000 0.883 128 R CB 0.958 30.861 30.300 -0.663 0.000 1.250 128 R HN -0.079 nan 8.270 nan 0.000 0.465 129 M N 1.152 120.692 119.600 -0.099 0.000 2.518 129 M HA 0.504 4.983 4.480 -0.003 0.000 0.300 129 M C -0.463 175.826 176.300 -0.018 0.000 1.175 129 M CA -1.027 54.255 55.300 -0.030 0.000 0.890 129 M CB 2.932 35.540 32.600 0.014 0.000 1.710 129 M HN 0.498 nan 8.290 nan 0.000 0.453 130 R N 0.722 121.223 120.500 0.002 0.000 2.539 130 R HA 0.542 4.880 4.340 -0.003 0.000 0.275 130 R C -1.025 175.285 176.300 0.017 0.000 1.077 130 R CA -0.389 55.715 56.100 0.007 0.000 1.097 130 R CB 0.969 31.278 30.300 0.015 0.000 1.018 130 R HN 0.400 nan 8.270 nan 0.000 0.483 131 V N 1.970 121.884 119.914 0.000 0.000 2.483 131 V HA 0.283 4.401 4.120 -0.003 0.000 0.295 131 V C 0.066 176.123 176.094 -0.061 0.000 1.035 131 V CA -0.526 61.769 62.300 -0.009 0.000 0.896 131 V CB 1.752 33.569 31.823 -0.009 0.000 0.986 131 V HN 0.977 nan 8.190 nan 0.000 0.447 132 S N 2.689 118.362 115.700 -0.045 0.000 2.621 132 S HA 0.770 5.239 4.470 -0.003 0.000 0.302 132 S C -0.937 173.606 174.600 -0.095 0.000 1.093 132 S CA -0.660 57.480 58.200 -0.101 0.000 1.017 132 S CB 1.864 65.080 63.200 0.026 0.000 1.077 132 S HN 0.896 nan 8.310 nan 0.000 0.517 133 H N 1.043 119.936 119.070 -0.295 0.000 2.600 133 H HA 0.636 5.191 4.556 -0.002 0.000 0.357 133 H C -0.660 174.633 175.328 -0.057 0.000 1.106 133 H CA -0.858 55.089 56.048 -0.168 0.000 1.193 133 H CB 1.461 31.139 29.762 -0.140 0.000 1.594 133 H HN 0.901 nan 8.280 nan 0.000 0.526 134 M N 4.556 123.760 119.600 -0.661 0.000 2.404 134 M HA 0.620 5.099 4.480 -0.003 0.000 0.338 134 M C -1.685 174.262 176.300 -0.587 0.000 1.150 134 M CA -1.123 53.879 55.300 -0.496 0.000 1.016 134 M CB 2.123 34.505 32.600 -0.363 0.000 1.672 134 M HN 0.457 nan 8.290 nan 0.000 0.448 135 L N 0.194 121.216 121.223 -0.334 0.000 2.720 135 L HA 1.131 5.469 4.340 -0.003 0.000 0.261 135 L C -0.530 176.174 176.870 -0.278 0.000 1.046 135 L CA -0.122 54.581 54.840 -0.228 0.000 0.886 135 L CB 1.256 43.287 42.059 -0.047 0.000 1.493 135 L HN 1.104 nan 8.230 nan 0.000 0.407 136 G N -1.333 107.319 108.800 -0.246 0.000 2.369 136 G HA2 0.395 4.353 3.960 -0.003 0.000 0.293 136 G HA3 0.395 4.353 3.960 -0.003 0.000 0.293 136 G C -0.602 174.188 174.900 -0.184 0.000 1.301 136 G CA -0.216 44.692 45.100 -0.320 0.000 0.913 136 G HN 1.488 nan 8.290 nan 0.000 0.540 137 F N -0.487 119.442 119.950 -0.034 0.000 3.058 137 F HA -0.155 4.370 4.527 -0.003 0.000 0.295 137 F C 0.199 175.993 175.800 -0.009 0.000 0.875 137 F CA 1.214 59.198 58.000 -0.027 0.000 1.150 137 F CB -0.794 38.180 39.000 -0.043 0.000 1.175 137 F HN 0.723 nan 8.300 nan 0.000 0.599 138 D N -0.339 120.156 120.400 0.158 0.000 2.677 138 D HA 0.204 4.842 4.640 -0.003 0.000 0.298 138 D C -0.867 175.475 176.300 0.070 0.000 1.250 138 D CA -0.449 53.608 54.000 0.097 0.000 0.888 138 D CB 1.509 42.353 40.800 0.073 0.000 1.397 138 D HN -0.166 nan 8.370 nan 0.000 0.461 139 D N 0.812 121.242 120.400 0.051 0.000 2.399 139 D HA 0.143 4.782 4.640 -0.003 0.000 0.241 139 D C -1.461 174.857 176.300 0.029 0.000 1.133 139 D CA -1.080 52.944 54.000 0.039 0.000 0.890 139 D CB 0.695 41.512 40.800 0.029 0.000 1.201 139 D HN 0.071 nan 8.370 nan 0.000 0.432 140 P HA -0.191 nan 4.420 nan 0.000 0.216 140 P C 1.595 178.897 177.300 0.003 0.000 1.153 140 P CA 1.260 64.369 63.100 0.015 0.000 0.858 140 P CB 0.110 31.819 31.700 0.015 0.000 0.789 141 V N -1.789 118.126 119.914 0.002 0.000 2.343 141 V HA -0.257 3.862 4.120 -0.003 0.000 0.247 141 V C 1.999 178.091 176.094 -0.002 0.000 1.051 141 V CA 1.776 64.072 62.300 -0.007 0.000 1.036 141 V CB -1.510 30.310 31.823 -0.005 0.000 0.654 141 V HN 0.059 nan 8.190 nan 0.000 0.451 142 K N -0.608 119.797 120.400 0.009 0.000 2.097 142 K HA 0.024 4.342 4.320 -0.003 0.000 0.205 142 K C 2.290 178.899 176.600 0.016 0.000 1.050 142 K CA 1.579 57.875 56.287 0.015 0.000 0.938 142 K CB -0.271 32.243 32.500 0.025 0.000 0.718 142 K HN 0.371 nan 8.250 nan 0.000 0.442 143 M N 0.516 120.122 119.600 0.011 0.000 2.175 143 M HA -0.110 4.368 4.480 -0.003 0.000 0.264 143 M C 2.283 178.577 176.300 -0.010 0.000 1.063 143 M CA 1.248 56.549 55.300 0.001 0.000 1.119 143 M CB -0.645 31.951 32.600 -0.007 0.000 1.377 143 M HN -0.072 nan 8.290 nan 0.000 0.415 144 V N 0.624 120.534 119.914 -0.007 0.000 2.343 144 V HA -0.217 3.901 4.120 -0.003 0.000 0.247 144 V C 2.735 178.835 176.094 0.010 0.000 1.051 144 V CA 1.783 64.081 62.300 -0.004 0.000 1.036 144 V CB -1.319 30.471 31.823 -0.054 0.000 0.654 144 V HN 0.472 nan 8.190 nan 0.000 0.451 145 A N -0.301 122.520 122.820 0.001 0.000 1.902 145 A HA -0.288 4.030 4.320 -0.003 0.000 0.217 145 A C 2.297 179.899 177.584 0.029 0.000 1.181 145 A CA 2.083 54.127 52.037 0.012 0.000 0.623 145 A CB -0.506 18.499 19.000 0.008 0.000 0.818 145 A HN 0.647 nan 8.150 nan 0.000 0.443 146 E N -0.155 120.061 120.200 0.027 0.000 2.072 146 E HA -0.094 4.254 4.350 -0.003 0.000 0.191 146 E C 2.113 178.726 176.600 0.021 0.000 0.985 146 E CA 1.002 57.426 56.400 0.041 0.000 0.801 146 E CB -0.270 29.472 29.700 0.070 0.000 0.750 146 E HN 0.519 nan 8.360 nan 0.000 0.452 147 A N 1.195 123.977 122.820 -0.063 0.000 1.902 147 A HA -0.229 4.090 4.320 -0.003 0.000 0.217 147 A C 1.930 179.495 177.584 -0.031 0.000 1.181 147 A CA 1.705 53.545 52.037 -0.329 0.000 0.623 147 A CB -0.536 18.106 19.000 -0.596 0.000 0.818 147 A HN 0.357 nan 8.150 nan 0.000 0.443 148 E N -0.791 119.525 120.200 0.193 0.000 2.077 148 E HA -0.224 4.125 4.350 -0.003 0.000 0.193 148 E C 2.312 178.991 176.600 0.131 0.000 0.989 148 E CA 1.269 57.824 56.400 0.260 0.000 0.800 148 E CB -0.204 29.592 29.700 0.161 0.000 0.746 148 E HN 0.628 nan 8.360 nan 0.000 0.452 149 R N 0.767 121.312 120.500 0.075 0.000 2.070 149 R HA -0.155 4.184 4.340 -0.003 0.000 0.233 149 R C 2.288 178.610 176.300 0.036 0.000 1.137 149 R CA 1.289 57.410 56.100 0.036 0.000 0.945 149 R CB -0.100 30.215 30.300 0.024 0.000 0.845 149 R HN 0.097 nan 8.270 nan 0.000 0.430 150 I N 0.986 121.603 120.570 0.079 0.000 2.226 150 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 150 I C 2.594 178.827 176.117 0.193 0.000 1.100 150 I CA 1.435 62.816 61.300 0.136 0.000 1.374 150 I CB -1.091 36.935 38.000 0.043 0.000 1.057 150 I HN 0.325 nan 8.210 nan 0.000 0.413 151 R N 0.737 121.378 120.500 0.236 0.000 2.075 151 R HA -0.152 4.186 4.340 -0.003 0.000 0.232 151 R C 2.151 178.510 176.300 0.098 0.000 1.126 151 R CA 1.240 57.455 56.100 0.192 0.000 0.963 151 R CB 0.085 30.493 30.300 0.180 0.000 0.858 151 R HN 0.238 nan 8.270 nan 0.000 0.435 152 E N -0.353 119.890 120.200 0.071 0.000 2.107 152 E HA -0.096 4.252 4.350 -0.003 0.000 0.191 152 E C 1.910 178.473 176.600 -0.062 0.000 0.982 152 E CA 1.569 57.982 56.400 0.021 0.000 0.809 152 E CB -0.149 29.565 29.700 0.024 0.000 0.756 152 E HN 0.379 nan 8.360 nan 0.000 0.459 153 T N 0.057 114.520 114.554 -0.151 0.000 2.809 153 T HA -0.084 4.265 4.350 -0.003 0.000 0.260 153 T C 1.271 175.663 174.700 -0.513 0.000 1.039 153 T CA 1.096 62.948 62.100 -0.414 0.000 1.141 153 T CB -0.197 68.254 68.868 -0.695 0.000 0.869 153 T HN 0.183 nan 8.240 nan 0.000 0.437 154 Y N -0.060 120.232 120.300 -0.013 0.000 2.444 154 Y HA 0.457 5.006 4.550 -0.002 0.000 0.249 154 Y C 1.894 177.789 175.900 -0.008 0.000 1.134 154 Y CA -0.316 57.775 58.100 -0.015 0.000 1.261 154 Y CB 0.191 38.623 38.460 -0.046 0.000 1.143 154 Y HN 0.310 nan 8.280 nan 0.000 0.523 155 G N 1.035 109.899 108.800 0.106 0.000 2.159 155 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.256 155 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.256 155 G C 0.162 175.086 174.900 0.040 0.000 0.977 155 G CA 0.001 45.143 45.100 0.070 0.000 0.652 155 G HN 0.300 nan 8.290 nan 0.000 0.531 156 I N 0.750 121.336 120.570 0.026 0.000 2.668 156 I HA 0.080 4.249 4.170 -0.003 0.000 0.285 156 I C 1.201 177.196 176.117 -0.204 0.000 1.168 156 I CA 0.670 61.895 61.300 -0.125 0.000 1.424 156 I CB 0.456 38.319 38.000 -0.228 0.000 1.377 156 I HN 0.234 nan 8.210 nan 0.000 0.560 157 N N 2.990 121.566 118.700 -0.207 0.000 2.177 157 N HA 0.116 4.855 4.740 -0.003 0.000 0.218 157 N C -0.725 174.680 175.510 -0.175 0.000 1.182 157 N CA -0.039 52.931 53.050 -0.133 0.000 0.882 157 N CB 0.789 39.257 38.487 -0.031 0.000 1.052 157 N HN 0.518 nan 8.380 nan 0.000 0.519 158 T N 0.624 114.949 114.554 -0.382 0.000 2.840 158 T HA 0.425 4.773 4.350 -0.003 0.000 0.287 158 T C -1.153 173.256 174.700 -0.486 0.000 0.991 158 T CA -0.323 61.646 62.100 -0.219 0.000 0.964 158 T CB 0.943 69.789 68.868 -0.036 0.000 0.954 158 T HN -0.080 nan 8.240 nan 0.000 0.438 159 F N 2.144 122.113 119.950 0.031 0.000 2.507 159 F HA 0.526 5.051 4.527 -0.003 0.000 0.325 159 F C 0.393 176.105 175.800 -0.147 0.000 1.116 159 F CA -1.039 56.939 58.000 -0.037 0.000 0.930 159 F CB 1.890 40.863 39.000 -0.045 0.000 1.146 159 F HN 0.218 nan 8.300 nan 0.000 0.447 160 K N 3.442 123.735 120.400 -0.178 0.000 2.293 160 K HA 0.600 4.918 4.320 -0.003 0.000 0.267 160 K C -1.363 175.029 176.600 -0.348 0.000 1.010 160 K CA -0.480 55.467 56.287 -0.567 0.000 0.875 160 K CB 1.269 33.226 32.500 -0.906 0.000 1.106 160 K HN 0.513 nan 8.250 nan 0.000 0.450 161 V N 5.609 125.352 119.914 -0.285 0.000 2.432 161 V HA 0.163 4.281 4.120 -0.003 0.000 0.271 161 V C 0.083 175.966 176.094 -0.351 0.000 1.046 161 V CA -0.686 61.464 62.300 -0.250 0.000 0.945 161 V CB 1.002 32.741 31.823 -0.140 0.000 0.992 161 V HN 0.639 nan 8.190 nan 0.000 0.471 162 K N 4.748 124.856 120.400 -0.487 0.000 2.339 162 K HA 0.468 4.786 4.320 -0.003 0.000 0.286 162 K C -0.121 176.040 176.600 -0.732 0.000 1.050 162 K CA -0.016 55.880 56.287 -0.653 0.000 0.956 162 K CB 1.506 33.457 32.500 -0.915 0.000 0.990 162 K HN 0.635 nan 8.250 nan 0.000 0.475 163 V N -1.888 117.737 119.914 -0.482 0.000 3.145 163 V HA 0.933 5.052 4.120 -0.003 0.000 0.311 163 V C 0.677 176.519 176.094 -0.421 0.000 1.238 163 V CA -0.151 61.924 62.300 -0.376 0.000 1.066 163 V CB 1.614 33.119 31.823 -0.530 0.000 1.144 163 V HN 0.812 nan 8.190 nan 0.000 0.465 164 G N 0.074 108.382 108.800 -0.820 0.000 2.370 164 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.174 164 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.174 164 G C 0.151 174.922 174.900 -0.216 0.000 1.002 164 G CA -0.129 44.396 45.100 -0.959 0.000 0.730 164 G HN 0.811 nan 8.290 nan 0.000 0.497 165 R N 0.062 120.651 120.500 0.148 0.000 2.543 165 R HA 0.773 5.112 4.340 -0.003 0.000 0.268 165 R C 0.081 176.617 176.300 0.393 0.000 1.067 165 R CA -0.369 55.849 56.100 0.197 0.000 1.142 165 R CB 0.772 31.152 30.300 0.134 0.000 1.110 165 R HN 0.153 nan 8.270 nan 0.000 0.549 166 R N 1.218 121.841 120.500 0.204 0.000 2.621 166 R HA 0.360 4.698 4.340 -0.003 0.000 0.292 166 R C -2.383 173.966 176.300 0.082 0.000 0.969 166 R CA -1.906 54.284 56.100 0.150 0.000 0.887 166 R CB 1.537 31.901 30.300 0.107 0.000 1.180 166 R HN 0.414 nan 8.270 nan 0.000 0.450 167 P HA -0.036 nan 4.420 nan 0.000 0.272 167 P C 1.053 178.399 177.300 0.076 0.000 1.230 167 P CA -0.508 62.615 63.100 0.039 0.000 0.788 167 P CB 0.709 32.417 31.700 0.013 0.000 0.949 168 V N -0.648 119.259 119.914 -0.010 0.000 2.688 168 V HA -0.274 3.844 4.120 -0.003 0.000 0.256 168 V C 1.631 177.767 176.094 0.070 0.000 1.084 168 V CA 1.508 63.800 62.300 -0.014 0.000 1.103 168 V CB -1.351 30.214 31.823 -0.430 0.000 0.688 168 V HN 0.328 nan 8.190 nan 0.000 0.480 169 Q N 0.482 120.299 119.800 0.029 0.000 2.234 169 Q HA -0.072 4.267 4.340 -0.003 0.000 0.206 169 Q C 1.879 177.927 176.000 0.080 0.000 0.980 169 Q CA 1.702 57.530 55.803 0.041 0.000 0.869 169 Q CB -0.752 27.998 28.738 0.019 0.000 0.912 169 Q HN 0.618 nan 8.270 nan 0.000 0.436 170 L N 0.304 121.591 121.223 0.107 0.000 2.083 170 L HA -0.170 4.169 4.340 -0.003 0.000 0.209 170 L C 1.460 178.418 176.870 0.148 0.000 1.083 170 L CA 1.718 56.629 54.840 0.117 0.000 0.752 170 L CB -0.515 41.619 42.059 0.125 0.000 0.899 170 L HN 0.172 nan 8.230 nan 0.000 0.433 171 D N -1.647 118.883 120.400 0.217 0.000 2.216 171 D HA -0.063 4.576 4.640 -0.003 0.000 0.208 171 D C 2.219 178.627 176.300 0.180 0.000 0.960 171 D CA 1.548 55.684 54.000 0.227 0.000 0.861 171 D CB -0.130 40.888 40.800 0.364 0.000 0.985 171 D HN 0.388 nan 8.370 nan 0.000 0.493 172 T N -0.696 113.962 114.554 0.175 0.000 2.915 172 T HA -0.004 4.345 4.350 -0.003 0.000 0.269 172 T C 2.048 176.796 174.700 0.080 0.000 1.071 172 T CA 1.200 63.372 62.100 0.120 0.000 1.132 172 T CB -0.148 68.766 68.868 0.077 0.000 0.878 172 T HN 0.046 nan 8.240 nan 0.000 0.479 173 A N 0.987 123.851 122.820 0.074 0.000 1.929 173 A HA 0.164 4.482 4.320 -0.003 0.000 0.216 173 A C 2.577 180.189 177.584 0.047 0.000 1.176 173 A CA 1.231 53.299 52.037 0.052 0.000 0.628 173 A CB -0.887 18.142 19.000 0.047 0.000 0.816 173 A HN 0.414 nan 8.150 nan 0.000 0.444 174 V N -0.304 119.643 119.914 0.056 0.000 2.307 174 V HA -0.207 3.911 4.120 -0.003 0.000 0.245 174 V C 2.583 178.697 176.094 0.034 0.000 1.045 174 V CA 1.973 64.296 62.300 0.038 0.000 1.024 174 V CB -0.703 31.140 31.823 0.033 0.000 0.651 174 V HN 0.372 nan 8.190 nan 0.000 0.449 175 V N 0.105 120.048 119.914 0.048 0.000 2.343 175 V HA -0.273 3.845 4.120 -0.003 0.000 0.247 175 V C 2.523 178.650 176.094 0.056 0.000 1.051 175 V CA 2.410 64.741 62.300 0.053 0.000 1.036 175 V CB -0.845 31.021 31.823 0.071 0.000 0.654 175 V HN 0.490 nan 8.190 nan 0.000 0.451 176 R N 0.329 120.860 120.500 0.051 0.000 2.081 176 R HA -0.143 4.196 4.340 -0.003 0.000 0.235 176 R C 2.304 178.623 176.300 0.032 0.000 1.131 176 R CA 1.576 57.701 56.100 0.042 0.000 0.960 176 R CB -0.456 29.865 30.300 0.035 0.000 0.856 176 R HN 0.483 nan 8.270 nan 0.000 0.436 177 A N 0.909 123.743 122.820 0.024 0.000 1.933 177 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 177 A C 2.151 179.738 177.584 0.005 0.000 1.175 177 A CA 1.206 53.246 52.037 0.004 0.000 0.628 177 A CB -0.483 18.516 19.000 -0.001 0.000 0.814 177 A HN 0.346 nan 8.150 nan 0.000 0.444 178 L N -1.364 119.886 121.223 0.045 0.000 2.056 178 L HA -0.148 4.190 4.340 -0.003 0.000 0.207 178 L C 2.753 179.729 176.870 0.177 0.000 1.078 178 L CA 1.613 56.526 54.840 0.121 0.000 0.749 178 L CB -0.380 41.740 42.059 0.102 0.000 0.901 178 L HN 0.354 nan 8.230 nan 0.000 0.433 179 R N 0.717 121.288 120.500 0.118 0.000 2.092 179 R HA -0.146 4.192 4.340 -0.003 0.000 0.231 179 R C 2.013 178.357 176.300 0.073 0.000 1.119 179 R CA 1.465 57.636 56.100 0.118 0.000 0.970 179 R CB -0.273 30.079 30.300 0.086 0.000 0.864 179 R HN 0.382 nan 8.270 nan 0.000 0.440 180 E N -0.585 119.630 120.200 0.026 0.000 2.106 180 E HA -0.211 4.138 4.350 -0.003 0.000 0.192 180 E C 1.931 178.491 176.600 -0.066 0.000 0.984 180 E CA 1.142 57.535 56.400 -0.012 0.000 0.806 180 E CB -0.110 29.577 29.700 -0.021 0.000 0.750 180 E HN 0.117 nan 8.360 nan 0.000 0.458 181 R N 0.603 121.018 120.500 -0.140 0.000 2.062 181 R HA -0.081 4.258 4.340 -0.003 0.000 0.229 181 R C 1.566 177.605 176.300 -0.434 0.000 1.128 181 R CA 1.526 57.407 56.100 -0.366 0.000 0.960 181 R CB -0.394 29.532 30.300 -0.624 0.000 0.855 181 R HN 0.097 nan 8.270 nan 0.000 0.432 182 F N -0.154 119.796 119.950 0.001 0.000 2.714 182 F HA 0.401 4.926 4.527 -0.003 0.000 0.294 182 F C 1.688 177.508 175.800 0.032 0.000 1.120 182 F CA 0.584 58.597 58.000 0.022 0.000 1.398 182 F CB -0.214 38.807 39.000 0.037 0.000 1.120 182 F HN 0.367 nan 8.300 nan 0.000 0.589 183 G N 1.530 110.431 108.800 0.169 0.000 2.566 183 G HA2 -0.372 3.587 3.960 -0.003 0.000 0.280 183 G HA3 -0.372 3.587 3.960 -0.003 0.000 0.280 183 G C 0.615 175.597 174.900 0.136 0.000 1.225 183 G CA 0.405 45.575 45.100 0.117 0.000 0.966 183 G HN 0.386 nan 8.290 nan 0.000 0.560 184 D N 1.209 121.671 120.400 0.103 0.000 2.324 184 D HA 0.369 5.008 4.640 -0.003 0.000 0.235 184 D C 1.994 178.354 176.300 0.101 0.000 1.095 184 D CA 1.288 55.343 54.000 0.092 0.000 0.871 184 D CB -0.307 40.532 40.800 0.064 0.000 0.906 184 D HN 0.941 nan 8.370 nan 0.000 0.522 185 A N 0.882 123.783 122.820 0.136 0.000 2.119 185 A HA 0.191 4.509 4.320 -0.003 0.000 0.217 185 A C 1.442 179.091 177.584 0.109 0.000 1.153 185 A CA 0.375 52.492 52.037 0.132 0.000 0.692 185 A CB -0.452 18.660 19.000 0.186 0.000 0.799 185 A HN 0.568 nan 8.150 nan 0.000 0.458 186 I N -4.689 115.952 120.570 0.117 0.000 3.042 186 I HA 0.628 4.796 4.170 -0.003 0.000 0.310 186 I C -0.982 175.204 176.117 0.114 0.000 1.117 186 I CA -1.076 60.279 61.300 0.092 0.000 1.003 186 I CB 1.866 39.903 38.000 0.062 0.000 1.228 186 I HN -0.068 nan 8.210 nan 0.000 0.443 187 E N 3.267 123.537 120.200 0.117 0.000 2.204 187 E HA 0.702 5.051 4.350 -0.003 0.000 0.276 187 E C -1.312 175.408 176.600 0.200 0.000 0.974 187 E CA -0.784 55.695 56.400 0.133 0.000 0.815 187 E CB 2.635 32.405 29.700 0.117 0.000 1.119 187 E HN 0.435 nan 8.360 nan 0.000 0.393 188 L N 2.931 124.279 121.223 0.209 0.000 2.409 188 L HA 0.578 4.917 4.340 -0.003 0.000 0.262 188 L C -1.075 175.987 176.870 0.319 0.000 0.992 188 L CA -0.953 54.030 54.840 0.239 0.000 0.817 188 L CB 1.321 43.481 42.059 0.167 0.000 1.350 188 L HN 0.666 nan 8.230 nan 0.000 0.411 189 Y N 0.957 121.304 120.300 0.079 0.000 2.725 189 Y HA 0.813 5.361 4.550 -0.003 0.000 0.333 189 Y C -1.425 174.495 175.900 0.032 0.000 1.242 189 Y CA -1.308 56.836 58.100 0.073 0.000 1.059 189 Y CB 1.387 39.936 38.460 0.149 0.000 1.306 189 Y HN 0.270 nan 8.280 nan 0.000 0.454 190 V N -0.695 119.265 119.914 0.077 0.000 2.914 190 V HA 0.764 4.882 4.120 -0.003 0.000 0.314 190 V C -1.668 174.349 176.094 -0.128 0.000 1.084 190 V CA -0.557 61.685 62.300 -0.096 0.000 0.963 190 V CB 1.935 33.754 31.823 -0.007 0.000 1.025 190 V HN 0.899 nan 8.190 nan 0.000 0.432 191 D N 1.686 121.948 120.400 -0.231 0.000 2.686 191 D HA 0.554 5.192 4.640 -0.003 0.000 0.249 191 D C 0.633 176.773 176.300 -0.268 0.000 1.260 191 D CA 0.246 54.113 54.000 -0.223 0.000 0.910 191 D CB 2.033 42.695 40.800 -0.229 0.000 1.323 191 D HN 0.859 nan 8.370 nan 0.000 0.561 192 G N 2.547 111.193 108.800 -0.256 0.000 2.939 192 G HA2 -0.052 3.907 3.960 -0.003 0.000 0.210 192 G HA3 -0.052 3.907 3.960 -0.003 0.000 0.210 192 G C 0.581 175.359 174.900 -0.202 0.000 1.160 192 G CA -0.326 44.568 45.100 -0.343 0.000 0.770 192 G HN 0.695 nan 8.290 nan 0.000 0.543 193 N N 0.201 118.825 118.700 -0.127 0.000 2.716 193 N HA -0.218 4.521 4.740 -0.003 0.000 0.250 193 N C 0.816 176.293 175.510 -0.054 0.000 1.033 193 N CA 0.886 53.891 53.050 -0.076 0.000 0.727 193 N CB -0.773 37.680 38.487 -0.055 0.000 0.950 193 N HN 0.589 nan 8.380 nan 0.000 0.541 194 R N -4.371 116.113 120.500 -0.026 0.000 3.953 194 R HA -0.238 4.100 4.340 -0.003 0.000 0.340 194 R C 1.436 177.740 176.300 0.007 0.000 1.195 194 R CA 0.882 56.994 56.100 0.019 0.000 0.929 194 R CB -2.191 28.119 30.300 0.017 0.000 1.402 194 R HN 0.533 nan 8.270 nan 0.000 0.540 195 G N -0.219 108.543 108.800 -0.063 0.000 2.448 195 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.218 195 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.218 195 G C 0.258 175.197 174.900 0.064 0.000 1.135 195 G CA 0.387 45.439 45.100 -0.079 0.000 0.784 195 G HN 0.158 nan 8.290 nan 0.000 0.543 196 W N 0.861 122.188 121.300 0.046 0.000 2.497 196 W HA 0.617 5.275 4.660 -0.004 0.000 0.359 196 W C 0.716 177.260 176.519 0.042 0.000 1.131 196 W CA -1.615 55.756 57.345 0.043 0.000 1.280 196 W CB 0.770 30.265 29.460 0.057 0.000 1.319 196 W HN 0.068 nan 8.180 nan 0.000 0.626 197 S N 0.326 116.186 115.700 0.266 0.000 2.645 197 S HA 0.494 4.963 4.470 -0.003 0.000 0.266 197 S C 0.928 175.614 174.600 0.143 0.000 1.258 197 S CA 0.001 58.287 58.200 0.143 0.000 0.990 197 S CB 1.318 64.562 63.200 0.072 0.000 0.967 197 S HN 0.540 nan 8.310 nan 0.000 0.556 198 A N 1.300 124.178 122.820 0.097 0.000 1.933 198 A HA 0.156 4.474 4.320 -0.003 0.000 0.218 198 A C 2.370 179.980 177.584 0.043 0.000 1.175 198 A CA 1.745 53.833 52.037 0.084 0.000 0.628 198 A CB -1.681 17.343 19.000 0.041 0.000 0.814 198 A HN 1.318 nan 8.150 nan 0.000 0.444 199 A N -0.141 122.686 122.820 0.011 0.000 1.902 199 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 199 A C 1.918 179.455 177.584 -0.079 0.000 1.181 199 A CA 1.653 53.675 52.037 -0.026 0.000 0.623 199 A CB -0.519 18.465 19.000 -0.026 0.000 0.818 199 A HN 0.637 nan 8.150 nan 0.000 0.443 200 E N -0.094 120.039 120.200 -0.112 0.000 2.106 200 E HA -0.107 4.241 4.350 -0.003 0.000 0.192 200 E C 2.304 178.638 176.600 -0.444 0.000 0.984 200 E CA 1.215 57.434 56.400 -0.302 0.000 0.806 200 E CB -0.153 29.326 29.700 -0.368 0.000 0.750 200 E HN 0.580 nan 8.360 nan 0.000 0.458 201 S N 1.158 116.755 115.700 -0.172 0.000 2.370 201 S HA -0.168 4.300 4.470 -0.003 0.000 0.226 201 S C 1.932 176.515 174.600 -0.029 0.000 1.033 201 S CA 0.841 59.048 58.200 0.010 0.000 1.011 201 S CB -0.229 63.158 63.200 0.313 0.000 0.852 201 S HN 0.141 nan 8.310 nan 0.000 0.457 202 L N 1.936 123.149 121.223 -0.017 0.000 2.046 202 L HA -0.019 4.320 4.340 -0.003 0.000 0.208 202 L C 2.236 179.071 176.870 -0.058 0.000 1.077 202 L CA 1.678 56.514 54.840 -0.007 0.000 0.747 202 L CB -0.465 41.592 42.059 -0.004 0.000 0.896 202 L HN 0.114 nan 8.230 nan 0.000 0.432 203 R N -0.658 119.771 120.500 -0.119 0.000 2.081 203 R HA -0.127 4.211 4.340 -0.003 0.000 0.235 203 R C 2.258 178.466 176.300 -0.154 0.000 1.131 203 R CA 1.322 57.344 56.100 -0.130 0.000 0.960 203 R CB -0.671 29.535 30.300 -0.157 0.000 0.856 203 R HN 0.530 nan 8.270 nan 0.000 0.436 204 A N 0.917 123.575 122.820 -0.271 0.000 1.877 204 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 204 A C 2.106 179.658 177.584 -0.053 0.000 1.186 204 A CA 1.260 53.145 52.037 -0.252 0.000 0.620 204 A CB -0.266 18.356 19.000 -0.631 0.000 0.822 204 A HN 0.096 nan 8.150 nan 0.000 0.443 205 M N -0.626 118.973 119.600 -0.002 0.000 2.175 205 M HA -0.051 4.427 4.480 -0.003 0.000 0.264 205 M C 2.110 178.431 176.300 0.034 0.000 1.063 205 M CA 1.152 56.489 55.300 0.062 0.000 1.119 205 M CB -1.246 31.415 32.600 0.102 0.000 1.377 205 M HN 0.320 nan 8.290 nan 0.000 0.415 206 R N 0.252 120.756 120.500 0.007 0.000 2.081 206 R HA -0.141 4.198 4.340 -0.003 0.000 0.235 206 R C 2.021 178.322 176.300 0.002 0.000 1.131 206 R CA 1.250 57.353 56.100 0.004 0.000 0.960 206 R CB -0.683 29.611 30.300 -0.010 0.000 0.856 206 R HN 0.562 nan 8.270 nan 0.000 0.436 207 E N 0.283 120.477 120.200 -0.009 0.000 2.153 207 E HA -0.103 4.245 4.350 -0.003 0.000 0.194 207 E C 1.145 177.755 176.600 0.016 0.000 0.988 207 E CA 0.921 57.319 56.400 -0.003 0.000 0.811 207 E CB 0.137 29.827 29.700 -0.017 0.000 0.746 207 E HN 0.232 nan 8.360 nan 0.000 0.466 208 M N -0.438 119.180 119.600 0.030 0.000 2.475 208 M HA 0.237 4.715 4.480 -0.003 0.000 0.261 208 M C 1.563 177.889 176.300 0.043 0.000 1.177 208 M CA -0.070 55.257 55.300 0.046 0.000 0.979 208 M CB 0.907 33.549 32.600 0.070 0.000 1.482 208 M HN 0.077 nan 8.290 nan 0.000 0.484 209 A N 1.464 124.304 122.820 0.032 0.000 2.076 209 A HA -0.177 4.141 4.320 -0.003 0.000 0.220 209 A C 1.641 179.241 177.584 0.026 0.000 1.160 209 A CA 1.884 53.938 52.037 0.029 0.000 0.653 209 A CB -0.476 18.536 19.000 0.021 0.000 0.801 209 A HN 0.652 nan 8.150 nan 0.000 0.455 210 D N -0.686 119.729 120.400 0.026 0.000 2.349 210 D HA 0.079 4.718 4.640 -0.003 0.000 0.214 210 D C 1.037 177.356 176.300 0.032 0.000 1.063 210 D CA 0.021 54.036 54.000 0.025 0.000 0.847 210 D CB -0.305 40.507 40.800 0.021 0.000 0.933 210 D HN 0.485 nan 8.370 nan 0.000 0.513 211 L N 0.063 121.310 121.223 0.039 0.000 2.628 211 L HA 0.121 4.459 4.340 -0.003 0.000 0.229 211 L C 0.120 177.021 176.870 0.052 0.000 1.137 211 L CA -0.209 54.661 54.840 0.050 0.000 0.909 211 L CB -0.465 41.630 42.059 0.059 0.000 1.137 211 L HN -0.144 nan 8.230 nan 0.000 0.470 212 D N 1.660 122.083 120.400 0.038 0.000 2.697 212 D HA -0.206 4.432 4.640 -0.003 0.000 0.235 212 D C -0.129 176.189 176.300 0.030 0.000 1.167 212 D CA 0.533 54.549 54.000 0.026 0.000 0.656 212 D CB -0.810 40.004 40.800 0.025 0.000 1.025 212 D HN 0.182 nan 8.370 nan 0.000 0.419 213 L N 1.047 122.295 121.223 0.042 0.000 2.410 213 L HA 0.123 4.462 4.340 -0.003 0.000 0.273 213 L C 2.022 178.887 176.870 -0.010 0.000 1.152 213 L CA -0.630 54.249 54.840 0.065 0.000 0.855 213 L CB 0.671 42.789 42.059 0.098 0.000 1.129 213 L HN 0.199 nan 8.230 nan 0.000 0.463 214 L N 3.214 124.406 121.223 -0.052 0.000 2.240 214 L HA 0.073 4.411 4.340 -0.003 0.000 0.211 214 L C -0.117 176.356 176.870 -0.661 0.000 1.106 214 L CA 1.041 55.665 54.840 -0.361 0.000 0.793 214 L CB -0.075 41.734 42.059 -0.418 0.000 0.927 214 L HN 0.391 nan 8.230 nan 0.000 0.446 215 F N -1.231 118.690 119.950 -0.049 0.000 2.645 215 F HA 0.638 5.162 4.527 -0.005 0.000 0.310 215 F C -0.323 175.488 175.800 0.019 0.000 1.102 215 F CA -1.097 56.854 58.000 -0.082 0.000 0.952 215 F CB 1.505 40.335 39.000 -0.283 0.000 1.326 215 F HN -0.390 nan 8.300 nan 0.000 0.456 216 A N 1.443 124.349 122.820 0.143 0.000 2.335 216 A HA 0.656 4.975 4.320 -0.003 0.000 0.304 216 A C -1.184 176.135 177.584 -0.442 0.000 1.118 216 A CA -0.513 51.476 52.037 -0.080 0.000 0.757 216 A CB 1.168 20.134 19.000 -0.057 0.000 1.188 216 A HN 0.742 nan 8.150 nan 0.000 0.460 217 E N 2.434 122.428 120.200 -0.345 0.000 2.165 217 E HA 0.340 4.688 4.350 -0.003 0.000 0.266 217 E C -0.559 175.803 176.600 -0.396 0.000 0.889 217 E CA -0.479 55.679 56.400 -0.403 0.000 0.756 217 E CB 0.545 30.165 29.700 -0.133 0.000 1.131 217 E HN 0.615 nan 8.360 nan 0.000 0.411 218 E N 3.868 123.833 120.200 -0.391 0.000 2.165 218 E HA -0.251 4.098 4.350 -0.003 0.000 0.203 218 E C 0.785 177.411 176.600 0.043 0.000 1.335 218 E CA 0.424 56.823 56.400 -0.002 0.000 0.708 218 E CB -1.055 28.649 29.700 0.007 0.000 1.105 218 E HN 0.734 nan 8.360 nan 0.000 0.346 219 L N -1.581 119.710 121.223 0.115 0.000 2.046 219 L HA -0.153 4.186 4.340 -0.003 0.000 0.208 219 L C 1.725 178.761 176.870 0.278 0.000 1.077 219 L CA 1.818 56.786 54.840 0.214 0.000 0.747 219 L CB -0.306 42.003 42.059 0.416 0.000 0.896 219 L HN 0.542 nan 8.230 nan 0.000 0.432 220 C N -3.919 115.581 119.300 0.333 0.000 2.973 220 C HA 0.664 5.122 4.460 -0.003 0.000 0.329 220 C C -2.663 172.429 174.990 0.169 0.000 1.327 220 C CA -2.586 56.572 59.018 0.233 0.000 1.632 220 C CB 1.281 29.150 27.740 0.215 0.000 2.098 220 C HN -0.126 nan 8.230 nan 0.000 0.469 221 P HA 0.271 nan 4.420 nan 0.000 0.267 221 P C 0.447 177.786 177.300 0.065 0.000 1.205 221 P CA 0.496 63.640 63.100 0.074 0.000 0.765 221 P CB 0.661 32.390 31.700 0.048 0.000 0.828 222 A N 3.179 126.037 122.820 0.063 0.000 2.067 222 A HA -0.141 4.177 4.320 -0.003 0.000 0.219 222 A C 1.461 179.058 177.584 0.021 0.000 1.158 222 A CA 1.420 53.481 52.037 0.041 0.000 0.661 222 A CB -0.826 18.204 19.000 0.051 0.000 0.801 222 A HN 0.408 nan 8.150 nan 0.000 0.452 223 D N 0.476 120.890 120.400 0.024 0.000 2.363 223 D HA 0.003 4.641 4.640 -0.003 0.000 0.220 223 D C -0.366 175.941 176.300 0.012 0.000 0.994 223 D CA 0.526 54.536 54.000 0.016 0.000 0.890 223 D CB -0.100 40.709 40.800 0.016 0.000 0.906 223 D HN 0.245 nan 8.370 nan 0.000 0.530 224 D N 0.259 120.668 120.400 0.015 0.000 2.896 224 D HA 0.036 4.675 4.640 -0.003 0.000 0.240 224 D C 1.610 177.910 176.300 -0.001 0.000 1.193 224 D CA -0.153 53.853 54.000 0.011 0.000 0.983 224 D CB 0.504 41.317 40.800 0.022 0.000 1.074 224 D HN -0.138 nan 8.370 nan 0.000 0.496 225 V N 0.633 120.544 119.914 -0.004 0.000 2.223 225 V HA -0.348 3.771 4.120 -0.003 0.000 0.253 225 V C 2.513 178.593 176.094 -0.023 0.000 1.061 225 V CA 1.623 63.915 62.300 -0.013 0.000 1.035 225 V CB -0.550 31.267 31.823 -0.009 0.000 0.653 225 V HN 0.492 nan 8.190 nan 0.000 0.454 226 L N 0.703 121.915 121.223 -0.018 0.000 2.093 226 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 226 L C 2.704 179.557 176.870 -0.028 0.000 1.085 226 L CA 1.832 56.658 54.840 -0.022 0.000 0.755 226 L CB -0.766 41.283 42.059 -0.015 0.000 0.904 226 L HN 0.616 nan 8.230 nan 0.000 0.435 227 S N -0.069 115.619 115.700 -0.021 0.000 2.402 227 S HA -0.211 4.257 4.470 -0.003 0.000 0.229 227 S C 1.995 176.572 174.600 -0.039 0.000 1.021 227 S CA 0.888 59.076 58.200 -0.020 0.000 0.974 227 S CB -0.305 62.892 63.200 -0.004 0.000 0.800 227 S HN 0.303 nan 8.310 nan 0.000 0.484 228 R N 1.920 122.390 120.500 -0.050 0.000 2.073 228 R HA 0.090 4.429 4.340 -0.003 0.000 0.234 228 R C 2.422 178.623 176.300 -0.165 0.000 1.134 228 R CA 1.550 57.587 56.100 -0.105 0.000 0.952 228 R CB -0.536 29.712 30.300 -0.086 0.000 0.850 228 R HN 0.452 nan 8.270 nan 0.000 0.433 229 R N -0.343 120.089 120.500 -0.113 0.000 2.096 229 R HA -0.077 4.261 4.340 -0.003 0.000 0.235 229 R C 2.534 178.776 176.300 -0.096 0.000 1.127 229 R CA 1.730 57.764 56.100 -0.110 0.000 0.968 229 R CB -0.382 29.878 30.300 -0.067 0.000 0.861 229 R HN 0.225 nan 8.270 nan 0.000 0.440 230 R N 0.838 121.296 120.500 -0.069 0.000 2.073 230 R HA -0.147 4.192 4.340 -0.003 0.000 0.234 230 R C 2.257 178.524 176.300 -0.055 0.000 1.134 230 R CA 1.265 57.336 56.100 -0.049 0.000 0.952 230 R CB -0.309 29.972 30.300 -0.032 0.000 0.850 230 R HN 0.126 nan 8.270 nan 0.000 0.433 231 L N 0.489 121.670 121.223 -0.070 0.000 2.012 231 L HA -0.150 4.188 4.340 -0.003 0.000 0.210 231 L C 2.058 178.874 176.870 -0.088 0.000 1.073 231 L CA 1.654 56.461 54.840 -0.056 0.000 0.748 231 L CB -0.519 41.513 42.059 -0.045 0.000 0.891 231 L HN 0.020 nan 8.230 nan 0.000 0.431 232 V N 0.323 120.099 119.914 -0.231 0.000 2.392 232 V HA -0.252 3.867 4.120 -0.003 0.000 0.249 232 V C 2.535 178.590 176.094 -0.066 0.000 1.059 232 V CA 1.863 64.018 62.300 -0.243 0.000 1.051 232 V CB -1.610 29.988 31.823 -0.374 0.000 0.658 232 V HN 0.676 nan 8.190 nan 0.000 0.455 233 G N -1.553 107.212 108.800 -0.058 0.000 2.534 233 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.217 233 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.217 233 G C 1.420 176.319 174.900 -0.001 0.000 1.128 233 G CA 0.284 45.371 45.100 -0.021 0.000 0.784 233 G HN 0.566 nan 8.290 nan 0.000 0.542 234 Q N -0.695 119.108 119.800 0.004 0.000 2.398 234 Q HA 0.278 4.616 4.340 -0.003 0.000 0.204 234 Q C 0.484 176.508 176.000 0.040 0.000 0.932 234 Q CA -0.091 55.723 55.803 0.018 0.000 0.916 234 Q CB 0.311 29.058 28.738 0.015 0.000 1.024 234 Q HN 0.350 nan 8.270 nan 0.000 0.504 235 L N 1.221 122.483 121.223 0.065 0.000 2.326 235 L HA 0.092 4.430 4.340 -0.003 0.000 0.278 235 L C 0.545 177.462 176.870 0.078 0.000 1.092 235 L CA -0.610 54.287 54.840 0.096 0.000 0.810 235 L CB 0.824 42.991 42.059 0.179 0.000 1.153 235 L HN -0.011 nan 8.230 nan 0.000 0.439 236 D N 1.543 121.979 120.400 0.060 0.000 2.077 236 D HA -0.068 4.570 4.640 -0.003 0.000 0.196 236 D C 1.048 177.368 176.300 0.035 0.000 0.986 236 D CA 1.199 55.221 54.000 0.037 0.000 0.829 236 D CB 0.048 40.861 40.800 0.021 0.000 0.983 236 D HN 0.391 nan 8.370 nan 0.000 0.453 237 M N 0.695 120.316 119.600 0.035 0.000 2.198 237 M HA 0.362 4.840 4.480 -0.003 0.000 0.315 237 M C -2.540 173.810 176.300 0.083 0.000 1.134 237 M CA -1.558 53.743 55.300 0.001 0.000 1.171 237 M CB -0.926 31.645 32.600 -0.048 0.000 1.413 237 M HN -0.328 nan 8.290 nan 0.000 0.467 238 P HA 0.213 nan 4.420 nan 0.000 0.271 238 P C -1.480 176.015 177.300 0.324 0.000 1.218 238 P CA 0.091 63.329 63.100 0.230 0.000 0.780 238 P CB 0.151 32.040 31.700 0.316 0.000 0.901 239 F N 3.534 123.567 119.950 0.138 0.000 2.332 239 F HA 0.422 4.951 4.527 0.003 0.000 0.368 239 F C -0.067 175.773 175.800 0.067 0.000 1.110 239 F CA -0.794 57.274 58.000 0.113 0.000 1.087 239 F CB 0.256 39.304 39.000 0.081 0.000 1.235 239 F HN 0.134 nan 8.300 nan 0.000 0.470 240 I N 6.028 126.560 120.570 -0.063 0.000 2.471 240 I HA 0.263 4.431 4.170 -0.003 0.000 0.286 240 I C 0.349 176.471 176.117 0.008 0.000 1.079 240 I CA -0.217 61.034 61.300 -0.082 0.000 1.398 240 I CB 0.767 38.619 38.000 -0.246 0.000 1.403 240 I HN 0.652 nan 8.210 nan 0.000 0.530 241 A N 4.955 127.830 122.820 0.091 0.000 2.301 241 A HA 0.407 4.726 4.320 -0.003 0.000 0.312 241 A C -0.095 177.510 177.584 0.035 0.000 1.182 241 A CA -0.350 51.758 52.037 0.118 0.000 0.826 241 A CB 1.260 20.336 19.000 0.126 0.000 1.134 241 A HN 0.776 nan 8.150 nan 0.000 0.501 242 D N -0.000 120.419 120.400 0.033 0.000 3.054 242 D HA -0.047 4.592 4.640 -0.003 0.000 0.209 242 D C 1.565 177.885 176.300 0.034 0.000 1.527 242 D CA 0.694 54.702 54.000 0.013 0.000 1.427 242 D CB -0.124 40.666 40.800 -0.017 0.000 1.059 242 D HN 0.507 nan 8.370 nan 0.000 0.243 243 E N 0.929 121.135 120.200 0.009 0.000 2.333 243 E HA -0.107 4.242 4.350 -0.003 0.000 0.198 243 E C 1.541 178.167 176.600 0.042 0.000 1.007 243 E CA 1.337 57.735 56.400 -0.004 0.000 0.845 243 E CB -0.425 29.227 29.700 -0.080 0.000 0.766 243 E HN 0.265 nan 8.360 nan 0.000 0.507 244 S N 0.648 116.378 115.700 0.051 0.000 2.593 244 S HA 0.081 4.550 4.470 -0.003 0.000 0.217 244 S C 1.214 175.849 174.600 0.057 0.000 0.966 244 S CA 0.158 58.392 58.200 0.057 0.000 0.914 244 S CB 0.029 63.267 63.200 0.063 0.000 0.776 244 S HN 0.231 nan 8.310 nan 0.000 0.523 245 V N -1.455 118.495 119.914 0.060 0.000 2.562 245 V HA 0.498 4.617 4.120 -0.003 0.000 0.274 245 V C -2.038 174.084 176.094 0.047 0.000 1.075 245 V CA -1.439 60.889 62.300 0.046 0.000 1.204 245 V CB 0.607 32.450 31.823 0.034 0.000 1.478 245 V HN 0.081 nan 8.190 nan 0.000 0.622 246 P HA 0.048 nan 4.420 nan 0.000 0.229 246 P C 0.659 177.953 177.300 -0.010 0.000 1.160 246 P CA 1.395 64.529 63.100 0.056 0.000 0.777 246 P CB 0.329 32.099 31.700 0.117 0.000 0.814 247 T N -5.826 108.728 114.554 0.000 0.000 2.901 247 T HA 0.465 4.813 4.350 -0.003 0.000 0.293 247 T C -2.537 172.163 174.700 0.001 0.000 1.084 247 T CA -2.140 59.955 62.100 -0.009 0.000 1.008 247 T CB 2.037 70.901 68.868 -0.008 0.000 1.170 247 T HN -0.380 nan 8.240 nan 0.000 0.509 248 P HA 0.003 nan 4.420 nan 0.000 0.216 248 P C 1.651 178.959 177.300 0.013 0.000 1.150 248 P CA 1.528 64.634 63.100 0.010 0.000 0.837 248 P CB -0.219 31.493 31.700 0.020 0.000 0.786 249 A N -0.248 122.581 122.820 0.014 0.000 1.933 249 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 249 A C 2.005 179.596 177.584 0.013 0.000 1.175 249 A CA 1.857 53.902 52.037 0.014 0.000 0.628 249 A CB -1.247 17.760 19.000 0.012 0.000 0.814 249 A HN 0.114 nan 8.150 nan 0.000 0.444 250 D N -0.269 120.139 120.400 0.014 0.000 2.149 250 D HA -0.078 4.561 4.640 -0.003 0.000 0.201 250 D C 2.100 178.410 176.300 0.017 0.000 0.972 250 D CA 1.287 55.297 54.000 0.018 0.000 0.835 250 D CB -0.233 40.581 40.800 0.024 0.000 0.966 250 D HN 0.231 nan 8.370 nan 0.000 0.476 251 V N 1.332 121.254 119.914 0.015 0.000 2.287 251 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 251 V C 2.579 178.680 176.094 0.012 0.000 1.053 251 V CA 1.950 64.258 62.300 0.013 0.000 1.027 251 V CB -0.822 31.005 31.823 0.007 0.000 0.646 251 V HN 0.217 nan 8.190 nan 0.000 0.447 252 T N -0.498 114.063 114.554 0.010 0.000 2.708 252 T HA -0.208 4.140 4.350 -0.003 0.000 0.266 252 T C 2.077 176.782 174.700 0.008 0.000 1.037 252 T CA 1.635 63.741 62.100 0.009 0.000 1.146 252 T CB -0.252 68.622 68.868 0.010 0.000 0.865 252 T HN 0.398 nan 8.240 nan 0.000 0.435 253 R N 0.666 121.171 120.500 0.009 0.000 2.081 253 R HA -0.054 4.284 4.340 -0.003 0.000 0.235 253 R C 2.600 178.904 176.300 0.005 0.000 1.131 253 R CA 1.119 57.223 56.100 0.007 0.000 0.960 253 R CB -0.121 30.184 30.300 0.008 0.000 0.856 253 R HN 0.389 nan 8.270 nan 0.000 0.436 254 E N 0.208 120.414 120.200 0.009 0.000 2.107 254 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 254 E C 2.177 178.780 176.600 0.005 0.000 0.982 254 E CA 0.884 57.288 56.400 0.008 0.000 0.809 254 E CB -0.133 29.579 29.700 0.021 0.000 0.756 254 E HN 0.132 nan 8.360 nan 0.000 0.459 255 V N 1.675 121.595 119.914 0.010 0.000 2.323 255 V HA -0.192 3.927 4.120 -0.003 0.000 0.244 255 V C 2.491 178.587 176.094 0.003 0.000 1.041 255 V CA 1.241 63.547 62.300 0.010 0.000 1.025 255 V CB -0.465 31.365 31.823 0.012 0.000 0.656 255 V HN 0.190 nan 8.190 nan 0.000 0.451 256 L N 0.413 121.637 121.223 0.002 0.000 2.201 256 L HA -0.023 4.315 4.340 -0.003 0.000 0.212 256 L C 2.441 179.308 176.870 -0.005 0.000 1.105 256 L CA 1.433 56.273 54.840 -0.001 0.000 0.775 256 L CB -0.914 41.146 42.059 0.001 0.000 0.913 256 L HN 0.487 nan 8.230 nan 0.000 0.440 257 G N -1.032 107.763 108.800 -0.007 0.000 2.623 257 G HA2 0.172 4.131 3.960 -0.003 0.000 0.214 257 G HA3 0.172 4.131 3.960 -0.003 0.000 0.214 257 G C 1.258 176.144 174.900 -0.022 0.000 1.138 257 G CA 0.561 45.653 45.100 -0.013 0.000 0.794 257 G HN 0.505 nan 8.290 nan 0.000 0.535 258 G N -0.221 108.565 108.800 -0.024 0.000 2.132 258 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.234 258 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.234 258 G C 1.127 175.983 174.900 -0.074 0.000 0.989 258 G CA 0.974 46.051 45.100 -0.038 0.000 0.676 258 G HN 1.250 nan 8.290 nan 0.000 0.522 259 S N -1.388 114.270 115.700 -0.070 0.000 2.556 259 S HA 0.738 5.207 4.470 -0.003 0.000 0.216 259 S C 0.761 175.293 174.600 -0.113 0.000 0.970 259 S CA 1.003 59.130 58.200 -0.122 0.000 0.912 259 S CB 0.938 64.094 63.200 -0.075 0.000 0.790 259 S HN 1.993 nan 8.310 nan 0.000 0.504 260 A N 1.044 123.847 122.820 -0.029 0.000 2.517 260 A HA 0.647 4.965 4.320 -0.003 0.000 0.297 260 A C 0.227 177.858 177.584 0.080 0.000 1.050 260 A CA -0.300 51.782 52.037 0.076 0.000 0.694 260 A CB 1.061 20.116 19.000 0.090 0.000 1.277 260 A HN 0.362 nan 8.150 nan 0.000 0.400 261 T N -1.741 112.901 114.554 0.147 0.000 3.111 261 T HA 0.650 4.998 4.350 -0.003 0.000 0.284 261 T C 0.239 175.012 174.700 0.120 0.000 0.983 261 T CA 0.664 62.834 62.100 0.117 0.000 0.900 261 T CB 0.100 69.043 68.868 0.125 0.000 1.132 261 T HN 2.105 nan 8.240 nan 0.000 0.531 262 A N 1.141 124.028 122.820 0.111 0.000 2.612 262 A HA 0.733 5.051 4.320 -0.003 0.000 0.293 262 A C -1.875 175.706 177.584 -0.005 0.000 1.075 262 A CA -0.860 51.203 52.037 0.043 0.000 0.680 262 A CB 1.175 20.192 19.000 0.028 0.000 1.279 262 A HN 0.241 nan 8.150 nan 0.000 0.411 263 I N 1.258 121.794 120.570 -0.056 0.000 2.498 263 I HA 0.459 4.627 4.170 -0.003 0.000 0.290 263 I C 0.432 176.496 176.117 -0.088 0.000 1.032 263 I CA -0.325 60.945 61.300 -0.049 0.000 1.073 263 I CB 1.580 39.565 38.000 -0.026 0.000 1.251 263 I HN 0.657 nan 8.210 nan 0.000 0.426 264 S N 7.092 122.749 115.700 -0.071 0.000 2.499 264 S HA 0.647 5.116 4.470 -0.003 0.000 0.279 264 S C -0.489 174.089 174.600 -0.036 0.000 1.219 264 S CA -0.454 57.703 58.200 -0.071 0.000 1.062 264 S CB 0.350 63.516 63.200 -0.057 0.000 0.978 264 S HN 0.414 nan 8.310 nan 0.000 0.489 265 I N 4.915 125.470 120.570 -0.025 0.000 2.362 265 I HA 0.415 4.584 4.170 -0.003 0.000 0.289 265 I C -0.154 175.938 176.117 -0.042 0.000 0.994 265 I CA -0.533 60.743 61.300 -0.040 0.000 1.158 265 I CB 1.633 39.624 38.000 -0.015 0.000 1.315 265 I HN 0.515 nan 8.210 nan 0.000 0.451 266 K N 4.187 124.546 120.400 -0.067 0.000 2.502 266 K HA 0.257 4.575 4.320 -0.003 0.000 0.254 266 K C 0.878 177.405 176.600 -0.121 0.000 0.947 266 K CA -0.385 55.871 56.287 -0.050 0.000 0.834 266 K CB 1.990 34.493 32.500 0.005 0.000 1.112 266 K HN 0.697 nan 8.250 nan 0.000 0.427 267 T N -1.000 113.476 114.554 -0.130 0.000 2.929 267 T HA -0.172 4.177 4.350 -0.003 0.000 0.271 267 T C 1.876 176.447 174.700 -0.214 0.000 1.085 267 T CA 1.180 63.154 62.100 -0.211 0.000 1.125 267 T CB -0.096 68.702 68.868 -0.117 0.000 0.874 267 T HN 0.531 nan 8.240 nan 0.000 0.494 268 A N 2.867 125.607 122.820 -0.132 0.000 1.972 268 A HA -0.100 4.218 4.320 -0.003 0.000 0.219 268 A C 2.468 179.937 177.584 -0.192 0.000 1.169 268 A CA 1.595 53.553 52.037 -0.132 0.000 0.635 268 A CB -0.495 18.470 19.000 -0.058 0.000 0.810 268 A HN 0.803 nan 8.150 nan 0.000 0.446 269 R N -1.569 118.806 120.500 -0.208 0.000 2.254 269 R HA 0.093 4.431 4.340 -0.003 0.000 0.193 269 R C 1.092 177.228 176.300 -0.273 0.000 0.929 269 R CA 1.220 57.119 56.100 -0.335 0.000 1.038 269 R CB -0.432 29.610 30.300 -0.430 0.000 1.009 269 R HN 0.368 nan 8.270 nan 0.000 0.512 270 T N -3.089 111.325 114.554 -0.234 0.000 3.091 270 T HA 0.417 4.765 4.350 -0.003 0.000 0.277 270 T C 1.079 175.634 174.700 -0.241 0.000 0.996 270 T CA -0.083 61.891 62.100 -0.210 0.000 0.897 270 T CB 0.689 69.446 68.868 -0.184 0.000 1.109 270 T HN 0.428 nan 8.240 nan 0.000 0.534 271 G N 2.214 110.824 108.800 -0.316 0.000 2.614 271 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.303 271 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.303 271 G C 0.183 174.804 174.900 -0.465 0.000 1.270 271 G CA 0.767 45.589 45.100 -0.463 0.000 0.988 271 G HN 0.306 nan 8.290 nan 0.000 0.551 272 F N -0.216 119.643 119.950 -0.151 0.000 2.514 272 F HA 0.239 4.764 4.527 -0.003 0.000 0.281 272 F C 3.066 178.812 175.800 -0.090 0.000 1.060 272 F CA 1.459 59.314 58.000 -0.242 0.000 1.397 272 F CB -1.007 37.606 39.000 -0.645 0.000 1.129 272 F HN 0.409 nan 8.300 nan 0.000 0.620 273 T N -0.155 114.566 114.554 0.278 0.000 2.737 273 T HA -0.083 4.266 4.350 -0.003 0.000 0.265 273 T C 2.362 177.086 174.700 0.040 0.000 1.038 273 T CA 1.653 63.898 62.100 0.242 0.000 1.144 273 T CB -0.942 68.090 68.868 0.273 0.000 0.866 273 T HN 0.372 nan 8.240 nan 0.000 0.434 274 G N 0.852 109.668 108.800 0.027 0.000 2.408 274 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.217 274 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.217 274 G C 1.873 176.713 174.900 -0.101 0.000 1.150 274 G CA 0.897 45.993 45.100 -0.007 0.000 0.776 274 G HN 0.482 nan 8.290 nan 0.000 0.542 275 S N 0.409 115.976 115.700 -0.221 0.000 2.399 275 S HA -0.097 4.372 4.470 -0.003 0.000 0.231 275 S C 2.501 176.984 174.600 -0.196 0.000 1.022 275 S CA 1.576 59.515 58.200 -0.435 0.000 0.983 275 S CB -0.314 62.203 63.200 -1.137 0.000 0.803 275 S HN 0.435 nan 8.310 nan 0.000 0.480 276 T N 1.922 116.477 114.554 0.001 0.000 2.821 276 T HA -0.014 4.334 4.350 -0.003 0.000 0.267 276 T C 1.866 176.417 174.700 -0.248 0.000 1.046 276 T CA 0.894 62.971 62.100 -0.038 0.000 1.139 276 T CB -0.111 68.733 68.868 -0.040 0.000 0.871 276 T HN 0.342 nan 8.240 nan 0.000 0.454 277 R N 0.307 120.728 120.500 -0.132 0.000 2.096 277 R HA -0.023 4.316 4.340 -0.003 0.000 0.235 277 R C 2.458 178.743 176.300 -0.025 0.000 1.127 277 R CA 0.904 56.958 56.100 -0.077 0.000 0.968 277 R CB -0.513 29.763 30.300 -0.039 0.000 0.861 277 R HN 0.240 nan 8.270 nan 0.000 0.440 278 V N 0.421 120.316 119.914 -0.032 0.000 2.323 278 V HA -0.258 3.861 4.120 -0.003 0.000 0.244 278 V C 2.416 178.518 176.094 0.015 0.000 1.041 278 V CA 1.862 64.154 62.300 -0.015 0.000 1.025 278 V CB -0.761 31.036 31.823 -0.043 0.000 0.656 278 V HN 0.462 nan 8.190 nan 0.000 0.451 279 H N 0.308 119.341 119.070 -0.061 0.000 2.319 279 H HA -0.215 4.341 4.556 -0.001 0.000 0.299 279 H C 2.309 177.641 175.328 0.005 0.000 1.092 279 H CA 2.469 58.479 56.048 -0.062 0.000 1.302 279 H CB -0.359 29.286 29.762 -0.195 0.000 1.373 279 H HN 0.619 nan 8.280 nan 0.000 0.497 280 H N -0.653 118.421 119.070 0.006 0.000 2.423 280 H HA -0.104 4.450 4.556 -0.003 0.000 0.297 280 H C 2.438 177.713 175.328 -0.088 0.000 1.075 280 H CA 0.644 56.671 56.048 -0.035 0.000 1.342 280 H CB 0.360 30.148 29.762 0.042 0.000 1.395 280 H HN 0.228 nan 8.280 nan 0.000 0.530 281 L N 1.084 122.345 121.223 0.064 0.000 2.027 281 L HA -0.056 4.283 4.340 -0.003 0.000 0.206 281 L C 2.522 179.371 176.870 -0.035 0.000 1.074 281 L CA 1.748 56.596 54.840 0.014 0.000 0.745 281 L CB -0.775 41.292 42.059 0.014 0.000 0.898 281 L HN 0.149 nan 8.230 nan 0.000 0.433 282 A N -0.918 121.861 122.820 -0.068 0.000 1.933 282 A HA -0.254 4.065 4.320 -0.003 0.000 0.218 282 A C 2.340 179.847 177.584 -0.129 0.000 1.175 282 A CA 1.794 53.778 52.037 -0.088 0.000 0.628 282 A CB -0.731 18.213 19.000 -0.093 0.000 0.814 282 A HN 0.630 nan 8.150 nan 0.000 0.444 283 E N -0.605 119.458 120.200 -0.228 0.000 2.072 283 E HA -0.109 4.239 4.350 -0.003 0.000 0.191 283 E C 2.075 178.600 176.600 -0.125 0.000 0.985 283 E CA 0.948 57.210 56.400 -0.231 0.000 0.801 283 E CB -0.369 29.106 29.700 -0.375 0.000 0.750 283 E HN 0.524 nan 8.360 nan 0.000 0.452 284 G N 0.993 109.735 108.800 -0.096 0.000 2.408 284 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.217 284 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.217 284 G C 1.541 176.417 174.900 -0.040 0.000 1.150 284 G CA 0.394 45.459 45.100 -0.058 0.000 0.776 284 G HN 0.193 nan 8.290 nan 0.000 0.542 285 L N 0.023 121.224 121.223 -0.037 0.000 2.313 285 L HA 0.220 4.558 4.340 -0.003 0.000 0.214 285 L C 1.816 178.673 176.870 -0.021 0.000 1.119 285 L CA 0.600 55.426 54.840 -0.022 0.000 0.809 285 L CB -0.151 41.898 42.059 -0.016 0.000 0.933 285 L HN 0.397 nan 8.230 nan 0.000 0.449 286 G N 0.940 109.721 108.800 -0.032 0.000 2.356 286 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.233 286 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.233 286 G C -0.445 174.452 174.900 -0.006 0.000 1.105 286 G CA -0.419 44.667 45.100 -0.022 0.000 0.861 286 G HN 0.158 nan 8.290 nan 0.000 0.493 287 L N -0.090 121.126 121.223 -0.012 0.000 2.362 287 L HA 0.551 4.889 4.340 -0.003 0.000 0.271 287 L C -0.151 176.733 176.870 0.022 0.000 1.002 287 L CA -1.363 53.485 54.840 0.013 0.000 0.818 287 L CB 1.533 43.596 42.059 0.007 0.000 1.298 287 L HN -0.030 nan 8.230 nan 0.000 0.420 288 D N 2.944 123.386 120.400 0.071 0.000 2.382 288 D HA 0.431 5.069 4.640 -0.003 0.000 0.240 288 D C -0.201 176.111 176.300 0.019 0.000 1.146 288 D CA 0.350 54.419 54.000 0.115 0.000 0.897 288 D CB 1.044 41.971 40.800 0.212 0.000 1.197 288 D HN 0.390 nan 8.370 nan 0.000 0.432 289 M N -0.974 118.652 119.600 0.044 0.000 2.501 289 M HA 0.669 5.147 4.480 -0.003 0.000 0.293 289 M C -1.642 174.651 176.300 -0.012 0.000 1.192 289 M CA -1.026 54.263 55.300 -0.018 0.000 0.886 289 M CB 2.133 34.749 32.600 0.027 0.000 1.710 289 M HN -0.066 nan 8.290 nan 0.000 0.457 290 V N 2.995 122.836 119.914 -0.122 0.000 2.709 290 V HA 0.464 4.583 4.120 -0.003 0.000 0.308 290 V C -0.300 175.780 176.094 -0.022 0.000 1.062 290 V CA -0.721 61.506 62.300 -0.121 0.000 0.901 290 V CB 2.376 33.962 31.823 -0.395 0.000 1.003 290 V HN 0.908 nan 8.190 nan 0.000 0.425 291 M N 3.649 123.282 119.600 0.055 0.000 2.184 291 M HA 0.372 4.851 4.480 -0.003 0.000 0.351 291 M C 0.673 177.002 176.300 0.049 0.000 1.395 291 M CA 0.277 55.626 55.300 0.082 0.000 1.117 291 M CB 0.340 33.022 32.600 0.135 0.000 1.708 291 M HN 0.833 nan 8.290 nan 0.000 0.468 292 G N 2.815 111.633 108.800 0.031 0.000 2.531 292 G HA2 0.400 4.359 3.960 -0.003 0.000 0.313 292 G HA3 0.400 4.359 3.960 -0.003 0.000 0.313 292 G C -0.574 174.349 174.900 0.037 0.000 1.238 292 G CA -0.533 44.581 45.100 0.025 0.000 0.994 292 G HN 0.682 nan 8.290 nan 0.000 0.493 293 N N -0.738 117.980 118.700 0.030 0.000 2.284 293 N HA 0.219 4.957 4.740 -0.003 0.000 0.300 293 N C -0.744 174.786 175.510 0.034 0.000 1.047 293 N CA -0.466 52.610 53.050 0.043 0.000 0.821 293 N CB 2.471 40.984 38.487 0.045 0.000 1.337 293 N HN 0.314 nan 8.380 nan 0.000 0.482 294 Q N 3.795 123.623 119.800 0.046 0.000 2.237 294 Q HA 0.438 4.777 4.340 -0.003 0.000 0.252 294 Q C -0.235 175.794 176.000 0.049 0.000 0.877 294 Q CA -0.105 55.721 55.803 0.039 0.000 1.011 294 Q CB -0.821 27.944 28.738 0.045 0.000 1.118 294 Q HN 0.728 nan 8.270 nan 0.000 0.458 295 I N 1.048 121.664 120.570 0.077 0.000 6.480 295 I HA -0.313 3.855 4.170 -0.003 0.000 0.126 295 I C -0.815 175.436 176.117 0.223 0.000 1.824 295 I CA 0.311 61.694 61.300 0.138 0.000 2.046 295 I CB -1.021 37.040 38.000 0.101 0.000 3.493 295 I HN 0.330 nan 8.210 nan 0.000 0.172 296 D N 2.047 122.564 120.400 0.196 0.000 2.339 296 D HA 0.432 5.071 4.640 -0.003 0.000 0.245 296 D C 0.811 177.302 176.300 0.318 0.000 1.115 296 D CA 0.499 54.634 54.000 0.224 0.000 0.917 296 D CB 1.242 42.130 40.800 0.147 0.000 1.192 296 D HN 0.377 nan 8.370 nan 0.000 0.428 297 G N -0.138 108.870 108.800 0.346 0.000 2.525 297 G HA2 0.043 4.002 3.960 -0.003 0.000 0.287 297 G HA3 0.043 4.002 3.960 -0.003 0.000 0.287 297 G C 0.679 175.664 174.900 0.141 0.000 1.350 297 G CA -0.220 45.046 45.100 0.276 0.000 1.039 297 G HN 0.404 nan 8.290 nan 0.000 0.513 298 Q N -1.138 118.658 119.800 -0.006 0.000 2.226 298 Q HA -0.045 4.293 4.340 -0.003 0.000 0.204 298 Q C 2.530 178.465 176.000 -0.108 0.000 0.975 298 Q CA 0.818 56.476 55.803 -0.241 0.000 0.866 298 Q CB -0.118 28.412 28.738 -0.345 0.000 0.915 298 Q HN 0.582 nan 8.270 nan 0.000 0.440 299 I N 0.000 120.570 120.570 0.000 0.000 2.202 299 I HA -0.188 3.981 4.170 -0.003 0.000 0.242 299 I C 2.340 178.485 176.117 0.048 0.000 1.091 299 I CA 1.226 62.544 61.300 0.029 0.000 1.368 299 I CB -0.594 37.451 38.000 0.075 0.000 1.058 299 I HN 0.251 nan 8.210 nan 0.000 0.410 300 G N 0.102 108.946 108.800 0.074 0.000 2.422 300 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.218 300 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.218 300 G C 1.653 176.593 174.900 0.066 0.000 1.146 300 G CA 1.309 46.445 45.100 0.060 0.000 0.769 300 G HN 0.293 nan 8.290 nan 0.000 0.547 301 T N 1.572 116.159 114.554 0.055 0.000 2.821 301 T HA 0.076 4.424 4.350 -0.003 0.000 0.267 301 T C 2.798 177.519 174.700 0.036 0.000 1.046 301 T CA 1.253 63.386 62.100 0.056 0.000 1.139 301 T CB -0.267 68.613 68.868 0.020 0.000 0.871 301 T HN 0.355 nan 8.240 nan 0.000 0.454 302 A N 0.498 123.318 122.820 0.001 0.000 1.972 302 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 302 A C 2.639 180.285 177.584 0.104 0.000 1.169 302 A CA 1.296 53.346 52.037 0.021 0.000 0.635 302 A CB -1.240 17.761 19.000 0.001 0.000 0.810 302 A HN 0.624 nan 8.150 nan 0.000 0.446 303 C N -1.346 118.048 119.300 0.157 0.000 2.466 303 C HA -0.047 4.411 4.460 -0.003 0.000 0.278 303 C C 3.032 178.226 174.990 0.340 0.000 1.288 303 C CA 1.441 60.657 59.018 0.330 0.000 1.722 303 C CB -1.374 26.482 27.740 0.193 0.000 2.017 303 C HN 0.644 nan 8.230 nan 0.000 0.488 304 T N 0.278 114.954 114.554 0.202 0.000 2.684 304 T HA -0.195 4.154 4.350 -0.003 0.000 0.267 304 T C 1.807 176.623 174.700 0.192 0.000 1.036 304 T CA 1.738 63.955 62.100 0.195 0.000 1.148 304 T CB -0.511 68.437 68.868 0.133 0.000 0.863 304 T HN 0.378 nan 8.240 nan 0.000 0.436 305 V N 0.968 120.957 119.914 0.125 0.000 2.515 305 V HA -0.138 3.981 4.120 -0.003 0.000 0.250 305 V C 2.481 178.592 176.094 0.028 0.000 1.058 305 V CA 1.916 64.260 62.300 0.074 0.000 1.064 305 V CB -0.619 31.233 31.823 0.047 0.000 0.675 305 V HN 0.439 nan 8.190 nan 0.000 0.461 306 S N -0.243 115.469 115.700 0.020 0.000 2.370 306 S HA -0.194 4.275 4.470 -0.003 0.000 0.226 306 S C 1.664 176.139 174.600 -0.208 0.000 1.033 306 S CA 2.182 60.307 58.200 -0.126 0.000 1.011 306 S CB -0.461 62.619 63.200 -0.200 0.000 0.852 306 S HN 0.752 nan 8.310 nan 0.000 0.457 307 F N 2.015 121.856 119.950 -0.182 0.000 2.149 307 F HA 0.138 4.663 4.527 -0.003 0.000 0.294 307 F C 2.342 178.136 175.800 -0.010 0.000 1.095 307 F CA 1.201 59.122 58.000 -0.132 0.000 1.276 307 F CB -0.932 38.121 39.000 0.089 0.000 1.023 307 F HN 0.223 nan 8.300 nan 0.000 0.480 308 G N -0.787 108.110 108.800 0.161 0.000 2.450 308 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.220 308 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.220 308 G C 1.551 176.433 174.900 -0.030 0.000 1.130 308 G CA 1.505 46.671 45.100 0.110 0.000 0.760 308 G HN 0.469 nan 8.290 nan 0.000 0.557 309 T N -1.444 113.056 114.554 -0.090 0.000 3.055 309 T HA 0.372 4.721 4.350 -0.003 0.000 0.265 309 T C 2.400 176.984 174.700 -0.193 0.000 1.111 309 T CA 1.220 63.258 62.100 -0.104 0.000 1.118 309 T CB 0.022 68.825 68.868 -0.109 0.000 0.909 309 T HN 0.291 nan 8.240 nan 0.000 0.501 310 A N 0.494 123.068 122.820 -0.410 0.000 2.066 310 A HA 0.408 4.726 4.320 -0.003 0.000 0.218 310 A C 0.418 177.477 177.584 -0.875 0.000 1.157 310 A CA 0.258 51.864 52.037 -0.718 0.000 0.670 310 A CB -0.403 17.934 19.000 -1.105 0.000 0.804 310 A HN 0.518 nan 8.150 nan 0.000 0.453 311 F N -2.140 117.619 119.950 -0.318 0.000 2.561 311 F HA 0.416 4.943 4.527 -0.001 0.000 0.321 311 F C 1.160 176.765 175.800 -0.326 0.000 1.065 311 F CA -0.971 56.833 58.000 -0.327 0.000 0.934 311 F CB 1.209 39.908 39.000 -0.502 0.000 1.215 311 F HN 0.021 nan 8.300 nan 0.000 0.471 312 E N 1.164 121.092 120.200 -0.454 0.000 2.072 312 E HA -0.108 4.241 4.350 -0.003 0.000 0.190 312 E C 1.900 178.365 176.600 -0.225 0.000 0.982 312 E CA 1.126 57.082 56.400 -0.740 0.000 0.803 312 E CB 0.179 29.220 29.700 -1.100 0.000 0.755 312 E HN 0.483 nan 8.360 nan 0.000 0.453 313 R N 0.137 120.611 120.500 -0.042 0.000 2.152 313 R HA -0.069 4.270 4.340 -0.003 0.000 0.232 313 R C 2.369 178.708 176.300 0.064 0.000 1.117 313 R CA 1.647 57.752 56.100 0.007 0.000 0.981 313 R CB -0.824 29.494 30.300 0.030 0.000 0.870 313 R HN 0.374 nan 8.270 nan 0.000 0.451 314 T N -2.022 112.613 114.554 0.134 0.000 3.010 314 T HA -0.028 4.321 4.350 -0.003 0.000 0.252 314 T C 1.931 176.690 174.700 0.097 0.000 1.047 314 T CA 0.877 63.078 62.100 0.167 0.000 1.140 314 T CB -0.134 68.878 68.868 0.241 0.000 0.885 314 T HN 0.220 nan 8.240 nan 0.000 0.464 315 S N 2.374 118.101 115.700 0.046 0.000 2.522 315 S HA -0.026 4.443 4.470 -0.003 0.000 0.227 315 S C 2.049 176.641 174.600 -0.012 0.000 0.986 315 S CA 0.130 58.352 58.200 0.037 0.000 0.929 315 S CB -0.623 62.622 63.200 0.076 0.000 0.769 315 S HN 0.782 nan 8.310 nan 0.000 0.529 316 R N 0.553 120.982 120.500 -0.117 0.000 2.280 316 R HA 0.134 4.473 4.340 -0.003 0.000 0.207 316 R C 0.142 176.256 176.300 -0.311 0.000 1.043 316 R CA 0.593 56.552 56.100 -0.235 0.000 1.006 316 R CB -0.357 29.727 30.300 -0.360 0.000 0.885 316 R HN 0.431 nan 8.270 nan 0.000 0.467 317 H N 0.077 119.175 119.070 0.047 0.000 2.731 317 H HA 0.519 5.074 4.556 -0.003 0.000 0.368 317 H C -0.416 174.934 175.328 0.036 0.000 1.168 317 H CA -0.951 55.125 56.048 0.048 0.000 1.181 317 H CB 1.677 31.464 29.762 0.041 0.000 1.743 317 H HN 0.202 nan 8.280 nan 0.000 0.547 318 A N 0.954 123.879 122.820 0.175 0.000 2.425 318 A HA 0.505 4.824 4.320 -0.003 0.000 0.242 318 A C 0.734 178.381 177.584 0.105 0.000 1.077 318 A CA 0.337 52.437 52.037 0.105 0.000 0.781 318 A CB -0.010 19.041 19.000 0.084 0.000 1.020 318 A HN 0.740 nan 8.150 nan 0.000 0.494 319 G N 0.082 108.931 108.800 0.083 0.000 2.420 319 G HA2 0.529 4.488 3.960 -0.003 0.000 0.331 319 G HA3 0.529 4.488 3.960 -0.003 0.000 0.331 319 G C -0.625 174.319 174.900 0.073 0.000 1.168 319 G CA -0.625 44.525 45.100 0.084 0.000 0.936 319 G HN 0.744 nan 8.290 nan 0.000 0.479 320 E N 1.472 121.715 120.200 0.071 0.000 1.881 320 E HA 0.135 4.484 4.350 -0.003 0.000 0.264 320 E C 0.033 176.673 176.600 0.067 0.000 1.243 320 E CA 0.110 56.539 56.400 0.049 0.000 0.965 320 E CB 0.470 30.189 29.700 0.032 0.000 1.055 320 E HN 0.294 nan 8.360 nan 0.000 0.412 321 L N 1.924 123.189 121.223 0.070 0.000 3.267 321 L HA 0.072 4.410 4.340 -0.003 0.000 0.289 321 L C 1.147 178.102 176.870 0.142 0.000 1.260 321 L CA 0.051 54.971 54.840 0.133 0.000 1.034 321 L CB 0.498 42.637 42.059 0.135 0.000 1.413 321 L HN 0.340 nan 8.230 nan 0.000 0.594 322 S N -3.521 112.178 115.700 -0.003 0.000 2.603 322 S HA 0.107 4.576 4.470 -0.003 0.000 0.232 322 S C 1.103 175.519 174.600 -0.307 0.000 1.016 322 S CA -0.274 57.779 58.200 -0.246 0.000 0.976 322 S CB -0.058 63.038 63.200 -0.173 0.000 0.921 322 S HN 0.276 nan 8.310 nan 0.000 0.516 323 N N 2.400 121.056 118.700 -0.074 0.000 2.223 323 N HA -0.025 4.714 4.740 -0.003 0.000 0.185 323 N C 1.313 176.808 175.510 -0.024 0.000 1.016 323 N CA 1.693 54.742 53.050 -0.002 0.000 0.863 323 N CB -0.759 37.788 38.487 0.100 0.000 0.983 323 N HN 0.749 nan 8.380 nan 0.000 0.429 324 F N 0.136 120.099 119.950 0.022 0.000 2.307 324 F HA 0.004 4.529 4.527 -0.003 0.000 0.301 324 F C 1.402 177.145 175.800 -0.094 0.000 1.076 324 F CA 0.699 58.684 58.000 -0.026 0.000 1.383 324 F CB -0.826 38.168 39.000 -0.010 0.000 1.055 324 F HN -0.036 nan 8.300 nan 0.000 0.526 325 L N 0.635 121.402 121.223 -0.759 0.000 2.265 325 L HA -0.159 4.179 4.340 -0.003 0.000 0.215 325 L C 1.598 178.333 176.870 -0.225 0.000 1.117 325 L CA 1.082 55.620 54.840 -0.504 0.000 0.782 325 L CB -0.770 40.923 42.059 -0.609 0.000 0.914 325 L HN 0.159 nan 8.230 nan 0.000 0.441 326 D N -0.419 119.858 120.400 -0.206 0.000 2.355 326 D HA 0.032 4.670 4.640 -0.003 0.000 0.218 326 D C 0.943 176.918 176.300 -0.542 0.000 1.004 326 D CA 0.556 54.446 54.000 -0.183 0.000 0.880 326 D CB 0.152 41.006 40.800 0.090 0.000 0.911 326 D HN 0.307 nan 8.370 nan 0.000 0.528 327 M N 0.433 119.652 119.600 -0.634 0.000 2.242 327 M HA 0.021 4.500 4.480 -0.003 0.000 0.344 327 M C 1.633 177.761 176.300 -0.287 0.000 1.140 327 M CA -0.221 54.669 55.300 -0.682 0.000 1.160 327 M CB 1.607 33.935 32.600 -0.453 0.000 1.491 327 M HN -0.195 nan 8.290 nan 0.000 0.459 328 S N -0.031 115.545 115.700 -0.207 0.000 2.522 328 S HA 0.034 4.503 4.470 -0.003 0.000 0.227 328 S C 0.137 174.709 174.600 -0.046 0.000 0.986 328 S CA 0.560 58.715 58.200 -0.076 0.000 0.929 328 S CB -0.010 63.182 63.200 -0.012 0.000 0.769 328 S HN 0.832 nan 8.310 nan 0.000 0.529 329 D N -1.493 118.848 120.400 -0.099 0.000 2.764 329 D HA 0.466 5.104 4.640 -0.003 0.000 0.293 329 D C -2.208 174.015 176.300 -0.129 0.000 1.287 329 D CA -0.397 53.564 54.000 -0.065 0.000 0.768 329 D CB 1.363 42.170 40.800 0.011 0.000 1.288 329 D HN 0.005 nan 8.370 nan 0.000 0.426 330 D N -0.405 119.948 120.400 -0.079 0.000 2.677 330 D HA 0.354 4.993 4.640 -0.003 0.000 0.298 330 D C 0.252 176.513 176.300 -0.066 0.000 1.250 330 D CA -0.382 53.564 54.000 -0.090 0.000 0.888 330 D CB 1.522 42.294 40.800 -0.046 0.000 1.397 330 D HN 0.308 nan 8.370 nan 0.000 0.461 331 L N 0.602 121.762 121.223 -0.104 0.000 2.592 331 L HA 0.274 4.612 4.340 -0.003 0.000 0.227 331 L C 0.730 177.557 176.870 -0.070 0.000 1.127 331 L CA 0.176 54.952 54.840 -0.107 0.000 0.884 331 L CB -0.011 41.899 42.059 -0.248 0.000 1.065 331 L HN 0.062 nan 8.230 nan 0.000 0.457 332 L N 0.035 121.222 121.223 -0.060 0.000 2.417 332 L HA 0.105 4.443 4.340 -0.003 0.000 0.268 332 L C 1.782 178.632 176.870 -0.033 0.000 1.158 332 L CA -0.134 54.676 54.840 -0.051 0.000 0.819 332 L CB 1.275 43.295 42.059 -0.065 0.000 1.112 332 L HN 0.179 nan 8.230 nan 0.000 0.458 333 T N -1.327 113.210 114.554 -0.028 0.000 2.904 333 T HA 0.010 4.358 4.350 -0.003 0.000 0.267 333 T C 0.555 175.245 174.700 -0.017 0.000 1.059 333 T CA 0.296 62.385 62.100 -0.018 0.000 1.137 333 T CB 0.006 68.865 68.868 -0.016 0.000 0.879 333 T HN 0.248 nan 8.240 nan 0.000 0.467 334 V N 4.350 124.249 119.914 -0.024 0.000 2.380 334 V HA 0.416 4.534 4.120 -0.003 0.000 0.286 334 V C -2.367 173.705 176.094 -0.036 0.000 1.015 334 V CA -2.261 60.025 62.300 -0.023 0.000 0.834 334 V CB 1.653 33.462 31.823 -0.022 0.000 1.009 334 V HN 0.298 nan 8.190 nan 0.000 0.428 335 P HA 0.230 nan 4.420 nan 0.000 0.272 335 P C -0.391 176.874 177.300 -0.059 0.000 1.223 335 P CA -0.234 62.839 63.100 -0.046 0.000 0.784 335 P CB 1.228 32.930 31.700 0.004 0.000 0.923 336 L N 1.340 122.473 121.223 -0.151 0.000 2.439 336 L HA 0.250 4.588 4.340 -0.003 0.000 0.269 336 L C 0.988 177.877 176.870 0.031 0.000 1.179 336 L CA 0.099 54.852 54.840 -0.145 0.000 0.828 336 L CB 0.022 41.827 42.059 -0.423 0.000 1.106 336 L HN 0.480 nan 8.230 nan 0.000 0.467 337 Q N 2.822 122.671 119.800 0.082 0.000 2.323 337 Q HA 0.531 4.870 4.340 -0.003 0.000 0.271 337 Q C -1.432 174.672 176.000 0.174 0.000 1.048 337 Q CA -0.608 55.286 55.803 0.153 0.000 0.792 337 Q CB 2.079 30.877 28.738 0.101 0.000 1.280 337 Q HN 0.568 nan 8.270 nan 0.000 0.441 338 I N 3.262 123.960 120.570 0.215 0.000 2.321 338 I HA 0.373 4.542 4.170 -0.003 0.000 0.291 338 I C -0.499 175.754 176.117 0.227 0.000 0.998 338 I CA -0.420 60.991 61.300 0.184 0.000 1.227 338 I CB 1.646 39.686 38.000 0.067 0.000 1.368 338 I HN 0.648 nan 8.210 nan 0.000 0.466 339 S N 2.662 118.465 115.700 0.173 0.000 2.540 339 S HA 0.414 4.882 4.470 -0.003 0.000 0.275 339 S C -0.335 174.337 174.600 0.121 0.000 1.123 339 S CA -0.760 57.525 58.200 0.142 0.000 0.907 339 S CB 1.851 65.111 63.200 0.100 0.000 1.081 339 S HN 0.784 nan 8.310 nan 0.000 0.476 340 D N 1.639 122.096 120.400 0.095 0.000 2.772 340 D HA -0.120 4.518 4.640 -0.003 0.000 0.233 340 D C 1.148 177.488 176.300 0.067 0.000 1.143 340 D CA 2.314 56.358 54.000 0.074 0.000 0.700 340 D CB -1.406 39.437 40.800 0.072 0.000 1.076 340 D HN 2.073 nan 8.370 nan 0.000 0.430 341 G N -0.504 108.339 108.800 0.072 0.000 2.203 341 G HA2 -0.338 3.621 3.960 -0.003 0.000 0.263 341 G HA3 -0.338 3.621 3.960 -0.003 0.000 0.263 341 G C 0.176 175.096 174.900 0.033 0.000 1.012 341 G CA 0.996 46.118 45.100 0.038 0.000 0.749 341 G HN 0.663 nan 8.290 nan 0.000 0.512 342 Q N -1.750 118.090 119.800 0.066 0.000 2.495 342 Q HA 0.800 5.139 4.340 -0.003 0.000 0.287 342 Q C -1.193 174.871 176.000 0.108 0.000 1.078 342 Q CA -1.134 54.702 55.803 0.055 0.000 0.793 342 Q CB 2.483 31.234 28.738 0.022 0.000 1.459 342 Q HN 0.358 nan 8.270 nan 0.000 0.422 343 L N 0.963 122.233 121.223 0.078 0.000 2.406 343 L HA 0.450 4.788 4.340 -0.003 0.000 0.272 343 L C -1.565 175.357 176.870 0.086 0.000 0.980 343 L CA -0.232 54.687 54.840 0.132 0.000 0.831 343 L CB 1.366 43.489 42.059 0.108 0.000 1.253 343 L HN 0.602 nan 8.230 nan 0.000 0.406 344 H N 2.076 121.154 119.070 0.013 0.000 2.505 344 H HA 0.631 5.186 4.556 -0.002 0.000 0.351 344 H C -0.280 175.040 175.328 -0.014 0.000 1.151 344 H CA -0.302 55.744 56.048 -0.004 0.000 1.339 344 H CB 0.763 30.520 29.762 -0.008 0.000 1.483 344 H HN 0.558 nan 8.280 nan 0.000 0.558 345 R N 1.407 121.948 120.500 0.068 0.000 2.539 345 R HA 0.280 4.618 4.340 -0.003 0.000 0.275 345 R C -0.354 175.966 176.300 0.032 0.000 1.077 345 R CA -0.707 55.404 56.100 0.018 0.000 1.097 345 R CB 0.384 30.662 30.300 -0.038 0.000 1.018 345 R HN 0.367 nan 8.270 nan 0.000 0.483 346 R N 3.031 123.536 120.500 0.008 0.000 2.623 346 R HA 0.029 4.367 4.340 -0.003 0.000 0.271 346 R C -1.526 174.770 176.300 -0.006 0.000 1.043 346 R CA -1.421 54.680 56.100 0.001 0.000 1.083 346 R CB -0.071 30.224 30.300 -0.008 0.000 0.974 346 R HN 0.699 nan 8.270 nan 0.000 0.436 347 P HA -0.049 nan 4.420 nan 0.000 0.222 347 P C 0.670 177.961 177.300 -0.015 0.000 1.153 347 P CA 0.668 63.761 63.100 -0.012 0.000 0.798 347 P CB 0.281 31.972 31.700 -0.015 0.000 0.796 348 G N 1.397 110.190 108.800 -0.012 0.000 2.634 348 G HA2 0.333 4.291 3.960 -0.003 0.000 0.255 348 G HA3 0.333 4.291 3.960 -0.003 0.000 0.255 348 G C -2.609 172.288 174.900 -0.006 0.000 1.205 348 G CA -0.959 44.136 45.100 -0.009 0.000 0.884 348 G HN 0.062 nan 8.290 nan 0.000 0.549 349 P HA 0.277 nan 4.420 nan 0.000 0.269 349 P C 1.055 178.366 177.300 0.018 0.000 1.215 349 P CA 1.268 64.372 63.100 0.006 0.000 0.780 349 P CB 0.669 32.373 31.700 0.008 0.000 0.898 350 G N 0.966 109.786 108.800 0.034 0.000 2.574 350 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.286 350 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.286 350 G C 0.741 175.667 174.900 0.043 0.000 1.212 350 G CA 0.233 45.370 45.100 0.063 0.000 0.979 350 G HN 0.491 nan 8.290 nan 0.000 0.557 351 L N 2.198 123.461 121.223 0.066 0.000 2.552 351 L HA 0.338 4.677 4.340 -0.003 0.000 0.227 351 L C 2.331 179.215 176.870 0.023 0.000 1.146 351 L CA 1.024 55.899 54.840 0.057 0.000 0.858 351 L CB -0.532 41.587 42.059 0.101 0.000 0.969 351 L HN 2.020 nan 8.230 nan 0.000 0.451 352 G N 1.619 110.429 108.800 0.015 0.000 2.221 352 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.265 352 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.265 352 G C 0.135 175.033 174.900 -0.004 0.000 1.041 352 G CA 0.683 45.784 45.100 0.002 0.000 0.807 352 G HN 0.501 nan 8.290 nan 0.000 0.502 353 I N -4.236 116.335 120.570 0.001 0.000 3.042 353 I HA 0.976 5.145 4.170 -0.003 0.000 0.310 353 I C -0.654 175.457 176.117 -0.009 0.000 1.117 353 I CA -1.502 59.792 61.300 -0.010 0.000 1.003 353 I CB 2.539 40.532 38.000 -0.012 0.000 1.228 353 I HN 0.079 nan 8.210 nan 0.000 0.443 354 E N 3.020 123.210 120.200 -0.017 0.000 2.308 354 E HA 0.430 4.779 4.350 -0.003 0.000 0.275 354 E C -1.601 174.984 176.600 -0.026 0.000 0.890 354 E CA -0.826 55.564 56.400 -0.018 0.000 0.754 354 E CB 2.347 32.038 29.700 -0.014 0.000 1.207 354 E HN 0.550 nan 8.360 nan 0.000 0.426 355 I N 3.126 123.679 120.570 -0.028 0.000 2.441 355 I HA 0.096 4.264 4.170 -0.003 0.000 0.287 355 I C 0.153 176.253 176.117 -0.029 0.000 1.049 355 I CA -0.126 61.151 61.300 -0.040 0.000 1.381 355 I CB 0.654 38.626 38.000 -0.047 0.000 1.409 355 I HN 0.649 nan 8.210 nan 0.000 0.523 356 D N 8.794 129.177 120.400 -0.028 0.000 2.338 356 D HA 0.186 4.825 4.640 -0.003 0.000 0.255 356 D C -1.581 174.714 176.300 -0.010 0.000 1.237 356 D CA -1.345 52.647 54.000 -0.015 0.000 0.883 356 D CB 1.310 42.105 40.800 -0.008 0.000 1.087 356 D HN 0.238 nan 8.370 nan 0.000 0.485 357 P HA -0.167 nan 4.420 nan 0.000 0.216 357 P C 0.597 177.900 177.300 0.006 0.000 1.154 357 P CA 0.998 64.099 63.100 0.002 0.000 0.865 357 P CB 0.236 31.939 31.700 0.004 0.000 0.789 358 D N -0.968 119.433 120.400 0.002 0.000 2.144 358 D HA -0.119 4.519 4.640 -0.003 0.000 0.200 358 D C 1.834 178.137 176.300 0.006 0.000 0.978 358 D CA 0.996 54.997 54.000 0.001 0.000 0.833 358 D CB -0.293 40.499 40.800 -0.013 0.000 0.961 358 D HN 0.139 nan 8.370 nan 0.000 0.470 359 K N 0.676 121.087 120.400 0.019 0.000 2.057 359 K HA -0.081 4.237 4.320 -0.003 0.000 0.206 359 K C 2.166 178.841 176.600 0.125 0.000 1.050 359 K CA 0.217 56.553 56.287 0.081 0.000 0.935 359 K CB -0.708 31.857 32.500 0.109 0.000 0.715 359 K HN 0.159 nan 8.250 nan 0.000 0.439 360 L N 1.208 122.459 121.223 0.046 0.000 2.046 360 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 360 L C 2.153 179.056 176.870 0.055 0.000 1.077 360 L CA 1.905 56.757 54.840 0.021 0.000 0.747 360 L CB -0.772 41.274 42.059 -0.022 0.000 0.896 360 L HN 0.141 nan 8.230 nan 0.000 0.432 361 A N -1.643 121.199 122.820 0.037 0.000 1.933 361 A HA -0.267 4.051 4.320 -0.003 0.000 0.218 361 A C 2.402 179.990 177.584 0.006 0.000 1.175 361 A CA 1.684 53.737 52.037 0.026 0.000 0.628 361 A CB -1.002 18.009 19.000 0.018 0.000 0.814 361 A HN 0.719 nan 8.150 nan 0.000 0.444 362 H N -2.304 116.687 119.070 -0.131 0.000 2.436 362 H HA -0.041 4.513 4.556 -0.003 0.000 0.294 362 H C 1.041 176.183 175.328 -0.309 0.000 1.048 362 H CA 1.535 57.416 56.048 -0.278 0.000 1.353 362 H CB 0.142 29.619 29.762 -0.475 0.000 1.414 362 H HN 0.561 nan 8.280 nan 0.000 0.536 363 Y N 1.243 121.631 120.300 0.147 0.000 2.458 363 Y HA 0.105 4.654 4.550 -0.002 0.000 0.254 363 Y C 1.085 177.081 175.900 0.160 0.000 1.120 363 Y CA -0.189 58.003 58.100 0.153 0.000 1.282 363 Y CB 0.164 38.747 38.460 0.205 0.000 1.109 363 Y HN 0.114 nan 8.280 nan 0.000 0.526 364 R N 0.731 121.376 120.500 0.241 0.000 2.679 364 R HA 0.135 4.474 4.340 -0.003 0.000 0.268 364 R C 0.277 176.666 176.300 0.148 0.000 1.044 364 R CA 1.016 57.250 56.100 0.224 0.000 1.105 364 R CB 0.042 30.431 30.300 0.148 0.000 0.989 364 R HN 0.176 nan 8.270 nan 0.000 0.447 365 T N -2.486 112.153 114.554 0.141 0.000 3.252 365 T HA 0.090 4.438 4.350 -0.003 0.000 0.286 365 T C -0.301 174.435 174.700 0.061 0.000 1.013 365 T CA -0.702 61.449 62.100 0.084 0.000 0.914 365 T CB -0.230 68.685 68.868 0.078 0.000 1.131 365 T HN 0.763 nan 8.240 nan 0.000 0.529 366 D N 0.000 120.439 120.400 0.065 0.000 6.856 366 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 366 D CA 0.000 54.029 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