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 1dkr_1_A DATA FIRST_RESID 8 DATA SEQUENCE NLKIFSLNSN PELAKEIADI VGVQLGKCSV TRFSDGEVQI NIEESIRGCD DATA SEQUENCE CYIIQSTSDP VNEHIMELLI MVDALKRASA KTINIVIPYY GYARQDRKXX DATA SEQUENCE SREPITAKLF ANLLETAGAT RVIALDLHAP QIQGFFDIPI DHLMGVPILG DATA SEQUENCE EYFEGKNLED IVIVSPDHGG VTRARKLADR LKAPIAIIDK RXXXXXXXXX DATA SEQUENCE MNIVGNIEGK TAILIDDIID TAGTITLAAN ALVENGAKEV YACCTHPVLS DATA SEQUENCE GPAVERINNS TIKELVVTNS IKLPEEKKIE RFKQLSVGPL LAEAIIRVHE DATA SEQUENCE QQSVSYLFS 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.555 175.510 0.076 0.000 1.280 8 N CA 0.000 53.094 53.050 0.074 0.000 0.885 8 N CB 0.000 38.561 38.487 0.123 0.000 1.341 9 L N 2.262 123.464 121.223 -0.035 0.000 2.282 9 L HA 0.548 4.888 4.340 0.000 0.000 0.288 9 L C -1.127 175.710 176.870 -0.056 0.000 1.033 9 L CA -0.337 54.430 54.840 -0.122 0.000 0.807 9 L CB 0.754 42.514 42.059 -0.497 0.000 1.209 9 L HN -0.035 nan 8.230 nan 0.000 0.423 10 K N 7.053 127.476 120.400 0.038 0.000 2.345 10 K HA 0.557 4.877 4.320 0.000 0.000 0.255 10 K C -1.153 175.419 176.600 -0.046 0.000 0.934 10 K CA -0.671 55.571 56.287 -0.074 0.000 0.801 10 K CB 2.843 35.299 32.500 -0.073 0.000 1.137 10 K HN 0.579 nan 8.250 nan 0.000 0.424 11 I N 3.244 123.686 120.570 -0.213 0.000 2.406 11 I HA 0.404 4.574 4.170 0.000 0.000 0.290 11 I C -0.681 175.264 176.117 -0.286 0.000 0.999 11 I CA -0.807 60.440 61.300 -0.087 0.000 1.124 11 I CB 0.817 38.780 38.000 -0.061 0.000 1.289 11 I HN 0.358 nan 8.210 nan 0.000 0.441 12 F N 3.132 123.125 119.950 0.071 0.000 2.556 12 F HA 0.564 5.091 4.527 0.000 0.000 0.327 12 F C 0.475 176.303 175.800 0.048 0.000 1.059 12 F CA -0.630 57.399 58.000 0.049 0.000 0.953 12 F CB 2.063 41.090 39.000 0.046 0.000 1.227 12 F HN 0.309 nan 8.300 nan 0.000 0.478 13 S N 1.732 117.573 115.700 0.234 0.000 2.542 13 S HA 0.849 5.319 4.470 0.000 0.000 0.293 13 S C -0.915 173.763 174.600 0.132 0.000 1.089 13 S CA -0.477 57.809 58.200 0.143 0.000 0.961 13 S CB 0.872 64.121 63.200 0.081 0.000 1.062 13 S HN 0.594 nan 8.310 nan 0.000 0.483 14 L N 2.265 123.543 121.223 0.091 0.000 2.422 14 L HA 0.574 4.914 4.340 0.000 0.000 0.263 14 L C 1.177 178.080 176.870 0.056 0.000 1.110 14 L CA -1.155 53.732 54.840 0.079 0.000 1.065 14 L CB 0.446 42.554 42.059 0.081 0.000 1.701 14 L HN 0.599 nan 8.230 nan 0.000 0.548 15 N N -0.087 118.661 118.700 0.080 0.000 2.457 15 N HA -0.097 4.643 4.740 0.000 0.000 0.180 15 N C 1.683 177.189 175.510 -0.007 0.000 1.050 15 N CA 1.119 54.224 53.050 0.091 0.000 0.906 15 N CB 0.001 38.601 38.487 0.188 0.000 0.968 15 N HN 0.587 nan 8.380 nan 0.000 0.445 16 S N 0.766 116.302 115.700 -0.274 0.000 2.353 16 S HA -0.097 4.373 4.470 0.000 0.000 0.222 16 S C 1.005 175.495 174.600 -0.183 0.000 1.035 16 S CA 0.911 58.788 58.200 -0.538 0.000 1.025 16 S CB -0.063 62.747 63.200 -0.650 0.000 0.902 16 S HN 0.158 nan 8.310 nan 0.000 0.440 17 N N 1.203 119.848 118.700 -0.093 0.000 2.697 17 N HA 0.328 5.068 4.740 0.000 0.000 0.253 17 N C -2.437 173.071 175.510 -0.003 0.000 1.604 17 N CA -1.834 51.197 53.050 -0.030 0.000 0.772 17 N CB 1.322 39.800 38.487 -0.015 0.000 1.267 17 N HN 0.110 nan 8.380 nan 0.000 0.510 18 P HA -0.153 nan 4.420 nan 0.000 0.216 18 P C 0.685 177.994 177.300 0.015 0.000 1.150 18 P CA 1.310 64.420 63.100 0.016 0.000 0.843 18 P CB 0.705 32.417 31.700 0.020 0.000 0.787 19 E N -0.519 119.689 120.200 0.013 0.000 2.072 19 E HA -0.140 4.210 4.350 0.000 0.000 0.191 19 E C 2.107 178.715 176.600 0.013 0.000 0.985 19 E CA 0.540 56.948 56.400 0.013 0.000 0.801 19 E CB -0.669 29.040 29.700 0.014 0.000 0.750 19 E HN 0.093 nan 8.360 nan 0.000 0.452 20 L N 1.091 122.325 121.223 0.018 0.000 2.017 20 L HA -0.125 4.215 4.340 0.000 0.000 0.208 20 L C 2.210 179.092 176.870 0.020 0.000 1.073 20 L CA 2.059 56.912 54.840 0.022 0.000 0.745 20 L CB -0.795 41.283 42.059 0.032 0.000 0.894 20 L HN 0.075 nan 8.230 nan 0.000 0.432 21 A N -0.602 122.232 122.820 0.023 0.000 1.917 21 A HA -0.284 4.036 4.320 0.000 0.000 0.219 21 A C 2.353 179.942 177.584 0.008 0.000 1.182 21 A CA 2.149 54.200 52.037 0.023 0.000 0.633 21 A CB -0.677 18.343 19.000 0.033 0.000 0.819 21 A HN 0.420 nan 8.150 nan 0.000 0.448 22 K N 0.284 120.687 120.400 0.005 0.000 2.025 22 K HA -0.139 4.181 4.320 0.000 0.000 0.207 22 K C 1.952 178.546 176.600 -0.009 0.000 1.049 22 K CA 1.994 58.278 56.287 -0.005 0.000 0.933 22 K CB -0.525 31.974 32.500 -0.002 0.000 0.714 22 K HN 0.635 nan 8.250 nan 0.000 0.438 23 E N -0.056 120.142 120.200 -0.003 0.000 2.058 23 E HA -0.194 4.156 4.350 0.000 0.000 0.194 23 E C 2.080 178.674 176.600 -0.010 0.000 0.997 23 E CA 1.631 58.028 56.400 -0.005 0.000 0.801 23 E CB -0.184 29.516 29.700 0.001 0.000 0.746 23 E HN 0.363 nan 8.360 nan 0.000 0.450 24 I N 0.900 121.466 120.570 -0.008 0.000 2.179 24 I HA -0.289 3.881 4.170 0.000 0.000 0.242 24 I C 2.605 178.701 176.117 -0.035 0.000 1.088 24 I CA 1.135 62.425 61.300 -0.016 0.000 1.357 24 I CB -0.341 37.656 38.000 -0.006 0.000 1.051 24 I HN 0.214 nan 8.210 nan 0.000 0.409 25 A N 0.379 123.177 122.820 -0.037 0.000 1.908 25 A HA -0.259 4.061 4.320 0.000 0.000 0.218 25 A C 1.952 179.506 177.584 -0.050 0.000 1.181 25 A CA 2.175 54.179 52.037 -0.054 0.000 0.627 25 A CB -0.631 18.338 19.000 -0.053 0.000 0.818 25 A HN 0.361 nan 8.150 nan 0.000 0.445 26 D N 0.079 120.458 120.400 -0.036 0.000 2.097 26 D HA -0.126 4.514 4.640 0.000 0.000 0.195 26 D C 1.895 178.175 176.300 -0.033 0.000 0.989 26 D CA 1.314 55.295 54.000 -0.032 0.000 0.827 26 D CB -0.378 40.409 40.800 -0.022 0.000 0.966 26 D HN 0.544 nan 8.370 nan 0.000 0.456 27 I N 0.800 121.351 120.570 -0.031 0.000 2.179 27 I HA -0.215 3.955 4.170 0.000 0.000 0.242 27 I C 2.624 178.716 176.117 -0.041 0.000 1.088 27 I CA 0.922 62.204 61.300 -0.030 0.000 1.357 27 I CB -0.367 37.618 38.000 -0.024 0.000 1.051 27 I HN -0.035 nan 8.210 nan 0.000 0.409 28 V N 0.152 120.032 119.914 -0.056 0.000 2.667 28 V HA 0.156 4.276 4.120 0.000 0.000 0.252 28 V C 1.326 177.378 176.094 -0.070 0.000 1.065 28 V CA 1.303 63.559 62.300 -0.073 0.000 1.083 28 V CB -0.456 31.299 31.823 -0.114 0.000 0.692 28 V HN 0.651 nan 8.190 nan 0.000 0.468 29 G N -0.104 108.658 108.800 -0.063 0.000 2.215 29 G HA2 -0.033 3.927 3.960 0.000 0.000 0.198 29 G HA3 -0.033 3.927 3.960 0.000 0.000 0.198 29 G C -0.164 174.696 174.900 -0.065 0.000 1.047 29 G CA 0.278 45.344 45.100 -0.056 0.000 0.747 29 G HN 1.790 nan 8.290 nan 0.000 0.495 30 V N -3.781 116.088 119.914 -0.076 0.000 3.102 30 V HA 0.857 4.977 4.120 0.000 0.000 0.312 30 V C -0.028 176.016 176.094 -0.082 0.000 1.135 30 V CA -1.357 60.892 62.300 -0.086 0.000 1.022 30 V CB 1.903 33.656 31.823 -0.115 0.000 1.056 30 V HN 0.330 nan 8.190 nan 0.000 0.436 31 Q N 0.914 120.661 119.800 -0.088 0.000 2.222 31 Q HA 0.634 4.974 4.340 0.000 0.000 0.252 31 Q C -0.863 175.063 176.000 -0.123 0.000 0.926 31 Q CA -0.749 55.004 55.803 -0.083 0.000 0.899 31 Q CB 1.891 30.586 28.738 -0.072 0.000 1.250 31 Q HN 0.719 nan 8.270 nan 0.000 0.441 32 L N 1.341 122.495 121.223 -0.115 0.000 2.461 32 L HA 0.182 4.522 4.340 0.000 0.000 0.272 32 L C 0.971 177.693 176.870 -0.246 0.000 1.197 32 L CA -0.215 54.526 54.840 -0.165 0.000 0.836 32 L CB 0.223 42.232 42.059 -0.084 0.000 1.105 32 L HN 0.732 nan 8.230 nan 0.000 0.477 33 G N 2.098 110.575 108.800 -0.538 0.000 2.630 33 G HA2 0.052 4.012 3.960 0.000 0.000 0.236 33 G HA3 0.052 4.012 3.960 0.000 0.000 0.236 33 G C -0.251 174.560 174.900 -0.149 0.000 1.248 33 G CA -0.596 44.095 45.100 -0.682 0.000 0.844 33 G HN 0.569 nan 8.290 nan 0.000 0.588 34 K N 0.694 121.115 120.400 0.036 0.000 2.250 34 K HA 0.276 4.596 4.320 0.000 0.000 0.285 34 K C 0.091 176.841 176.600 0.250 0.000 1.097 34 K CA -0.216 56.143 56.287 0.120 0.000 0.913 34 K CB 0.191 32.739 32.500 0.080 0.000 1.179 34 K HN 0.610 nan 8.250 nan 0.000 0.462 35 C N -0.721 118.722 119.300 0.239 0.000 3.044 35 C HA 0.710 5.171 4.460 0.000 0.000 0.315 35 C C -0.122 174.924 174.990 0.094 0.000 1.320 35 C CA -0.954 58.175 59.018 0.186 0.000 1.582 35 C CB 1.751 29.613 27.740 0.203 0.000 2.039 35 C HN 0.615 nan 8.230 nan 0.000 0.466 36 S N 0.351 116.077 115.700 0.043 0.000 2.605 36 S HA 0.688 5.158 4.470 0.000 0.000 0.308 36 S C -1.183 173.408 174.600 -0.015 0.000 1.113 36 S CA -0.329 57.877 58.200 0.010 0.000 1.049 36 S CB 1.006 64.203 63.200 -0.005 0.000 1.001 36 S HN 0.943 nan 8.310 nan 0.000 0.480 37 V N 5.782 125.685 119.914 -0.019 0.000 2.266 37 V HA 0.369 4.489 4.120 0.000 0.000 0.271 37 V C 0.092 176.140 176.094 -0.077 0.000 1.032 37 V CA -0.463 61.815 62.300 -0.035 0.000 0.806 37 V CB 0.939 32.763 31.823 0.001 0.000 1.052 37 V HN 0.909 nan 8.190 nan 0.000 0.449 38 T N 4.707 119.169 114.554 -0.153 0.000 2.882 38 T HA 0.484 4.834 4.350 0.000 0.000 0.287 38 T C 0.014 174.533 174.700 -0.301 0.000 0.992 38 T CA -0.379 61.565 62.100 -0.261 0.000 1.076 38 T CB 1.227 69.824 68.868 -0.452 0.000 0.961 38 T HN 0.597 nan 8.240 nan 0.000 0.490 39 R N 2.536 122.892 120.500 -0.239 0.000 2.409 39 R HA 0.449 4.789 4.340 0.000 0.000 0.313 39 R C -0.972 175.254 176.300 -0.124 0.000 0.953 39 R CA -0.576 55.445 56.100 -0.132 0.000 0.849 39 R CB 0.398 30.674 30.300 -0.039 0.000 1.171 39 R HN 0.449 nan 8.270 nan 0.000 0.458 40 F N 0.971 120.924 119.950 0.005 0.000 2.426 40 F HA 0.036 4.563 4.527 0.000 0.000 0.309 40 F C 2.084 177.885 175.800 0.003 0.000 1.246 40 F CA 0.396 58.399 58.000 0.004 0.000 1.229 40 F CB 0.804 39.806 39.000 0.003 0.000 1.255 40 F HN 0.645 nan 8.300 nan 0.000 0.558 41 S N -0.492 115.341 115.700 0.223 0.000 2.399 41 S HA -0.207 4.263 4.470 0.000 0.000 0.231 41 S C 1.239 175.892 174.600 0.088 0.000 1.022 41 S CA 1.151 59.419 58.200 0.113 0.000 0.983 41 S CB -0.698 62.550 63.200 0.079 0.000 0.803 41 S HN 0.770 nan 8.310 nan 0.000 0.480 42 D N 0.741 121.196 120.400 0.092 0.000 2.363 42 D HA 0.228 4.868 4.640 0.000 0.000 0.226 42 D C 1.402 177.737 176.300 0.059 0.000 1.020 42 D CA 0.712 54.742 54.000 0.050 0.000 0.892 42 D CB -0.628 40.179 40.800 0.012 0.000 0.900 42 D HN 0.616 nan 8.370 nan 0.000 0.531 43 G N -0.222 108.633 108.800 0.092 0.000 2.213 43 G HA2 -0.255 3.706 3.960 0.000 0.000 0.226 43 G HA3 -0.255 3.706 3.960 0.000 0.000 0.226 43 G C 0.018 174.982 174.900 0.108 0.000 0.992 43 G CA -0.040 45.107 45.100 0.078 0.000 0.632 43 G HN 0.461 nan 8.290 nan 0.000 0.511 44 E N 0.118 120.421 120.200 0.171 0.000 2.390 44 E HA 0.473 4.824 4.350 0.000 0.000 0.261 44 E C -0.139 176.637 176.600 0.294 0.000 1.076 44 E CA -0.222 56.307 56.400 0.216 0.000 0.905 44 E CB 1.998 31.812 29.700 0.191 0.000 0.984 44 E HN 0.131 nan 8.360 nan 0.000 0.427 45 V N 2.051 122.082 119.914 0.195 0.000 2.513 45 V HA 0.236 4.356 4.120 0.000 0.000 0.299 45 V C -0.281 175.880 176.094 0.112 0.000 1.035 45 V CA -0.561 61.795 62.300 0.094 0.000 0.889 45 V CB 1.577 33.430 31.823 0.049 0.000 0.988 45 V HN 0.603 nan 8.190 nan 0.000 0.440 46 Q N 3.546 123.326 119.800 -0.033 0.000 2.304 46 Q HA 0.546 4.886 4.340 0.000 0.000 0.270 46 Q C -1.558 174.411 176.000 -0.051 0.000 1.035 46 Q CA -0.581 55.228 55.803 0.009 0.000 0.781 46 Q CB 2.130 30.940 28.738 0.121 0.000 1.261 46 Q HN 0.597 nan 8.270 nan 0.000 0.444 47 I N 2.532 123.094 120.570 -0.014 0.000 2.428 47 I HA 0.399 4.570 4.170 0.000 0.000 0.296 47 I C -0.370 175.734 176.117 -0.022 0.000 0.985 47 I CA -0.445 60.838 61.300 -0.028 0.000 1.260 47 I CB 1.549 39.528 38.000 -0.035 0.000 1.389 47 I HN 0.662 nan 8.210 nan 0.000 0.484 48 N N 5.341 124.028 118.700 -0.022 0.000 2.371 48 N HA 0.375 5.115 4.740 0.000 0.000 0.291 48 N C -0.960 174.547 175.510 -0.004 0.000 1.053 48 N CA -0.705 52.340 53.050 -0.008 0.000 0.870 48 N CB 2.331 40.820 38.487 0.003 0.000 1.503 48 N HN 0.321 nan 8.380 nan 0.000 0.485 49 I N 2.473 123.037 120.570 -0.011 0.000 2.363 49 I HA 0.048 4.219 4.170 0.000 0.000 0.292 49 I C 1.203 177.355 176.117 0.058 0.000 1.075 49 I CA 0.158 61.467 61.300 0.015 0.000 1.333 49 I CB 0.534 38.524 38.000 -0.016 0.000 1.415 49 I HN 0.569 nan 8.210 nan 0.000 0.502 50 E N 5.091 125.346 120.200 0.091 0.000 2.511 50 E HA -0.042 4.308 4.350 0.000 0.000 0.196 50 E C 0.234 176.878 176.600 0.073 0.000 1.066 50 E CA 0.258 56.701 56.400 0.072 0.000 0.871 50 E CB 0.209 29.948 29.700 0.064 0.000 0.863 50 E HN 0.759 nan 8.360 nan 0.000 0.520 51 E N -1.537 118.721 120.200 0.097 0.000 2.390 51 E HA 0.372 4.722 4.350 0.000 0.000 0.277 51 E C -0.846 175.807 176.600 0.089 0.000 0.939 51 E CA -0.769 55.681 56.400 0.083 0.000 0.769 51 E CB 1.134 30.883 29.700 0.083 0.000 1.251 51 E HN -0.198 nan 8.360 nan 0.000 0.450 52 S N 1.010 116.750 115.700 0.066 0.000 2.516 52 S HA 0.138 4.608 4.470 0.000 0.000 0.282 52 S C 0.486 175.135 174.600 0.081 0.000 1.286 52 S CA -0.357 57.879 58.200 0.061 0.000 1.066 52 S CB -0.136 63.091 63.200 0.044 0.000 0.884 52 S HN 0.524 nan 8.310 nan 0.000 0.491 53 I N 2.676 123.298 120.570 0.087 0.000 3.947 53 I HA 0.448 4.618 4.170 0.000 0.000 0.327 53 I C 0.507 176.670 176.117 0.076 0.000 1.519 53 I CA -0.467 60.899 61.300 0.110 0.000 1.122 53 I CB -0.220 37.886 38.000 0.177 0.000 1.146 53 I HN 0.491 nan 8.210 nan 0.000 0.442 54 R N 2.305 122.838 120.500 0.055 0.000 2.473 54 R HA 0.345 4.686 4.340 0.000 0.000 0.315 54 R C 1.315 177.641 176.300 0.044 0.000 0.972 54 R CA 1.379 57.504 56.100 0.041 0.000 1.047 54 R CB -0.250 30.069 30.300 0.032 0.000 0.932 54 R HN 0.709 nan 8.270 nan 0.000 0.411 55 G N 2.788 111.613 108.800 0.042 0.000 2.176 55 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 55 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 55 G C 0.089 175.025 174.900 0.060 0.000 0.979 55 G CA 0.028 45.154 45.100 0.044 0.000 0.641 55 G HN 0.655 nan 8.290 nan 0.000 0.530 56 C N 1.625 120.969 119.300 0.073 0.000 2.459 56 C HA 0.571 5.031 4.460 0.000 0.000 0.374 56 C C 0.303 175.356 174.990 0.106 0.000 1.241 56 C CA -0.936 58.141 59.018 0.098 0.000 2.352 56 C CB 1.015 28.822 27.740 0.110 0.000 2.490 56 C HN 0.458 nan 8.230 nan 0.000 0.583 57 D N 1.428 121.916 120.400 0.146 0.000 2.313 57 D HA 0.248 4.888 4.640 0.000 0.000 0.239 57 D C -0.636 175.748 176.300 0.139 0.000 1.142 57 D CA 0.203 54.284 54.000 0.136 0.000 0.847 57 D CB 1.011 41.984 40.800 0.289 0.000 1.082 57 D HN 0.518 nan 8.370 nan 0.000 0.480 58 C N 3.209 122.537 119.300 0.047 0.000 2.329 58 C HA 0.404 4.864 4.460 0.000 0.000 0.329 58 C C -0.255 174.716 174.990 -0.031 0.000 1.275 58 C CA -0.806 58.303 59.018 0.153 0.000 1.726 58 C CB -0.540 27.327 27.740 0.212 0.000 2.291 58 C HN 0.482 nan 8.230 nan 0.000 0.514 59 Y N 2.358 122.769 120.300 0.185 0.000 2.377 59 Y HA 0.689 5.239 4.550 0.000 0.000 0.339 59 Y C 0.354 176.374 175.900 0.200 0.000 1.011 59 Y CA -0.691 57.493 58.100 0.141 0.000 1.093 59 Y CB 0.864 39.372 38.460 0.080 0.000 1.201 59 Y HN 0.464 nan 8.280 nan 0.000 0.455 60 I N 4.942 125.659 120.570 0.245 0.000 2.436 60 I HA 0.399 4.569 4.170 0.000 0.000 0.289 60 I C -0.808 175.419 176.117 0.183 0.000 1.010 60 I CA -0.633 60.797 61.300 0.217 0.000 1.098 60 I CB 1.608 39.682 38.000 0.123 0.000 1.266 60 I HN 0.427 nan 8.210 nan 0.000 0.434 61 I N 5.925 126.596 120.570 0.167 0.000 2.307 61 I HA 0.376 4.546 4.170 0.000 0.000 0.289 61 I C -0.400 175.771 176.117 0.091 0.000 1.021 61 I CA -0.263 61.112 61.300 0.125 0.000 1.224 61 I CB 1.268 39.331 38.000 0.104 0.000 1.376 61 I HN 0.569 nan 8.210 nan 0.000 0.470 62 Q N 4.590 124.438 119.800 0.080 0.000 2.313 62 Q HA 0.372 4.712 4.340 0.000 0.000 0.255 62 Q C -1.539 174.478 176.000 0.028 0.000 0.944 62 Q CA -0.280 55.545 55.803 0.037 0.000 0.881 62 Q CB 2.121 30.893 28.738 0.058 0.000 1.375 62 Q HN 0.602 nan 8.270 nan 0.000 0.422 63 S N 1.370 117.056 115.700 -0.023 0.000 2.554 63 S HA 0.434 4.904 4.470 0.000 0.000 0.278 63 S C -0.229 174.339 174.600 -0.053 0.000 1.242 63 S CA -0.228 57.978 58.200 0.009 0.000 1.051 63 S CB 0.892 64.125 63.200 0.055 0.000 0.986 63 S HN 0.623 nan 8.310 nan 0.000 0.502 64 T N 0.361 114.874 114.554 -0.069 0.000 3.389 64 T HA 0.325 4.675 4.350 0.000 0.000 0.238 64 T C 0.471 175.188 174.700 0.028 0.000 1.178 64 T CA -0.784 61.260 62.100 -0.093 0.000 1.117 64 T CB -0.679 67.966 68.868 -0.372 0.000 1.177 64 T HN 0.444 nan 8.240 nan 0.000 0.653 65 S N 0.158 115.964 115.700 0.176 0.000 2.713 65 S HA 0.406 4.876 4.470 0.000 0.000 0.277 65 S C -0.058 174.697 174.600 0.260 0.000 1.168 65 S CA -0.918 57.423 58.200 0.235 0.000 0.994 65 S CB 0.533 63.814 63.200 0.135 0.000 1.054 65 S HN 0.388 nan 8.310 nan 0.000 0.555 66 D N 2.330 122.808 120.400 0.129 0.000 2.581 66 D HA 0.169 4.809 4.640 0.000 0.000 0.238 66 D C -2.368 173.981 176.300 0.082 0.000 1.145 66 D CA -0.636 53.401 54.000 0.062 0.000 0.866 66 D CB 0.073 40.885 40.800 0.020 0.000 1.151 66 D HN 0.256 nan 8.370 nan 0.000 0.500 67 P HA 0.069 nan 4.420 nan 0.000 0.292 67 P C 0.890 178.103 177.300 -0.145 0.000 1.326 67 P CA -0.574 62.446 63.100 -0.133 0.000 0.787 67 P CB 1.632 33.230 31.700 -0.170 0.000 0.903 68 V N 3.845 123.709 119.914 -0.083 0.000 2.324 68 V HA -0.292 3.828 4.120 0.000 0.000 0.250 68 V C 1.598 177.674 176.094 -0.029 0.000 1.060 68 V CA 2.155 64.401 62.300 -0.089 0.000 1.042 68 V CB -0.644 30.986 31.823 -0.321 0.000 0.650 68 V HN 0.471 nan 8.190 nan 0.000 0.450 69 N N -0.284 118.413 118.700 -0.006 0.000 2.309 69 N HA -0.104 4.636 4.740 0.000 0.000 0.182 69 N C 1.751 177.265 175.510 0.007 0.000 1.018 69 N CA 1.228 54.309 53.050 0.052 0.000 0.876 69 N CB -0.286 38.244 38.487 0.072 0.000 0.972 69 N HN 0.562 nan 8.380 nan 0.000 0.434 70 E N 0.431 120.581 120.200 -0.084 0.000 2.072 70 E HA -0.090 4.260 4.350 0.000 0.000 0.190 70 E C 1.674 178.232 176.600 -0.070 0.000 0.982 70 E CA 0.795 57.126 56.400 -0.115 0.000 0.803 70 E CB -0.344 29.218 29.700 -0.231 0.000 0.755 70 E HN 0.478 nan 8.360 nan 0.000 0.453 71 H N 0.539 119.622 119.070 0.021 0.000 2.387 71 H HA 0.007 4.564 4.556 0.000 0.000 0.299 71 H C 2.328 177.684 175.328 0.047 0.000 1.090 71 H CA 0.707 56.769 56.048 0.024 0.000 1.332 71 H CB -0.199 29.565 29.762 0.003 0.000 1.386 71 H HN 0.148 nan 8.280 nan 0.000 0.516 72 I N -0.052 120.611 120.570 0.156 0.000 2.252 72 I HA -0.240 3.930 4.170 0.000 0.000 0.245 72 I C 2.258 178.485 176.117 0.185 0.000 1.102 72 I CA 0.781 62.202 61.300 0.201 0.000 1.385 72 I CB -0.074 38.046 38.000 0.200 0.000 1.064 72 I HN 0.144 nan 8.210 nan 0.000 0.414 73 M N 0.418 120.090 119.600 0.121 0.000 2.132 73 M HA -0.180 4.300 4.480 0.000 0.000 0.263 73 M C 2.252 178.599 176.300 0.078 0.000 1.065 73 M CA 1.682 57.035 55.300 0.088 0.000 1.122 73 M CB -1.109 31.528 32.600 0.061 0.000 1.365 73 M HN 0.362 nan 8.290 nan 0.000 0.411 74 E N -0.032 120.219 120.200 0.085 0.000 2.150 74 E HA -0.198 4.152 4.350 0.000 0.000 0.193 74 E C 2.036 178.679 176.600 0.071 0.000 0.985 74 E CA 0.988 57.432 56.400 0.074 0.000 0.814 74 E CB -0.667 29.084 29.700 0.085 0.000 0.752 74 E HN 0.344 nan 8.360 nan 0.000 0.466 75 L N 1.103 122.387 121.223 0.102 0.000 2.072 75 L HA -0.041 4.300 4.340 0.000 0.000 0.205 75 L C 2.202 179.107 176.870 0.058 0.000 1.079 75 L CA 1.451 56.347 54.840 0.093 0.000 0.752 75 L CB -0.292 41.858 42.059 0.151 0.000 0.906 75 L HN 0.173 nan 8.230 nan 0.000 0.436 76 L N -0.911 120.351 121.223 0.066 0.000 2.093 76 L HA -0.192 4.148 4.340 0.000 0.000 0.208 76 L C 2.499 179.373 176.870 0.007 0.000 1.085 76 L CA 1.330 56.184 54.840 0.024 0.000 0.755 76 L CB -0.430 41.646 42.059 0.027 0.000 0.904 76 L HN 0.270 nan 8.230 nan 0.000 0.435 77 I N -0.690 119.890 120.570 0.017 0.000 2.394 77 I HA -0.304 3.866 4.170 0.000 0.000 0.251 77 I C 2.546 178.653 176.117 -0.017 0.000 1.136 77 I CA 1.142 62.446 61.300 0.007 0.000 1.425 77 I CB -0.086 37.927 38.000 0.022 0.000 1.079 77 I HN 0.318 nan 8.210 nan 0.000 0.425 78 M N 0.517 120.101 119.600 -0.025 0.000 2.156 78 M HA -0.104 4.376 4.480 0.000 0.000 0.264 78 M C 2.077 178.321 176.300 -0.092 0.000 1.067 78 M CA 1.784 57.040 55.300 -0.073 0.000 1.131 78 M CB -0.142 32.410 32.600 -0.079 0.000 1.368 78 M HN -0.050 nan 8.290 nan 0.000 0.416 79 V N 0.805 120.683 119.914 -0.060 0.000 2.407 79 V HA -0.289 3.831 4.120 0.000 0.000 0.248 79 V C 1.994 178.056 176.094 -0.054 0.000 1.055 79 V CA 2.339 64.604 62.300 -0.059 0.000 1.049 79 V CB -1.161 30.638 31.823 -0.039 0.000 0.662 79 V HN 0.605 nan 8.190 nan 0.000 0.455 80 D N 0.198 120.573 120.400 -0.041 0.000 2.097 80 D HA -0.142 4.498 4.640 0.000 0.000 0.195 80 D C 2.133 178.410 176.300 -0.038 0.000 0.989 80 D CA 1.456 55.437 54.000 -0.033 0.000 0.827 80 D CB -0.157 40.631 40.800 -0.021 0.000 0.966 80 D HN 0.369 nan 8.370 nan 0.000 0.456 81 A N -0.061 122.730 122.820 -0.049 0.000 1.902 81 A HA -0.086 4.234 4.320 0.000 0.000 0.217 81 A C 2.335 179.878 177.584 -0.068 0.000 1.181 81 A CA 1.096 53.100 52.037 -0.054 0.000 0.623 81 A CB -0.782 18.178 19.000 -0.066 0.000 0.818 81 A HN 0.365 nan 8.150 nan 0.000 0.443 82 L N -0.748 120.416 121.223 -0.098 0.000 2.072 82 L HA -0.139 4.201 4.340 0.000 0.000 0.205 82 L C 2.603 179.442 176.870 -0.051 0.000 1.079 82 L CA 1.722 56.505 54.840 -0.095 0.000 0.752 82 L CB -0.430 41.549 42.059 -0.134 0.000 0.906 82 L HN 0.415 nan 8.230 nan 0.000 0.436 83 K N 0.703 121.076 120.400 -0.045 0.000 2.026 83 K HA -0.175 4.146 4.320 0.000 0.000 0.208 83 K C 2.230 178.818 176.600 -0.020 0.000 1.048 83 K CA 1.441 57.711 56.287 -0.028 0.000 0.929 83 K CB 0.023 32.507 32.500 -0.027 0.000 0.713 83 K HN 0.213 nan 8.250 nan 0.000 0.439 84 R N -0.501 119.986 120.500 -0.021 0.000 2.280 84 R HA -0.000 4.340 4.340 0.000 0.000 0.207 84 R C 1.426 177.720 176.300 -0.010 0.000 1.043 84 R CA 0.718 56.810 56.100 -0.014 0.000 1.006 84 R CB 0.103 30.396 30.300 -0.013 0.000 0.885 84 R HN 0.146 nan 8.270 nan 0.000 0.467 85 A N 0.357 123.170 122.820 -0.013 0.000 2.460 85 A HA 0.162 4.482 4.320 0.000 0.000 0.258 85 A C 0.260 177.847 177.584 0.004 0.000 1.300 85 A CA -0.208 51.827 52.037 -0.004 0.000 0.913 85 A CB 0.294 19.288 19.000 -0.009 0.000 1.031 85 A HN 0.108 nan 8.150 nan 0.000 0.512 86 S N -1.074 114.627 115.700 0.001 0.000 3.783 86 S HA -0.147 4.324 4.470 0.000 0.000 0.360 86 S C 0.529 175.137 174.600 0.014 0.000 1.006 86 S CA 0.306 58.510 58.200 0.007 0.000 1.115 86 S CB -2.098 61.109 63.200 0.011 0.000 0.893 86 S HN 1.657 nan 8.310 nan 0.000 0.475 87 A N 0.619 123.444 122.820 0.009 0.000 2.386 87 A HA 0.472 4.792 4.320 0.000 0.000 0.248 87 A C 1.201 178.795 177.584 0.017 0.000 1.082 87 A CA 0.285 52.334 52.037 0.020 0.000 0.789 87 A CB 0.375 19.380 19.000 0.007 0.000 1.025 87 A HN 0.490 nan 8.150 nan 0.000 0.490 88 K N -0.132 120.285 120.400 0.028 0.000 2.044 88 K HA -0.030 4.290 4.320 0.000 0.000 0.204 88 K C 0.453 177.057 176.600 0.008 0.000 1.049 88 K CA 1.732 58.033 56.287 0.023 0.000 0.945 88 K CB -0.020 32.503 32.500 0.039 0.000 0.724 88 K HN 0.907 nan 8.250 nan 0.000 0.440 89 T N -1.797 112.756 114.554 -0.002 0.000 2.903 89 T HA 0.536 4.886 4.350 0.000 0.000 0.299 89 T C -0.417 174.239 174.700 -0.073 0.000 1.093 89 T CA -0.961 61.116 62.100 -0.038 0.000 1.002 89 T CB 1.696 70.533 68.868 -0.052 0.000 1.127 89 T HN 0.039 nan 8.240 nan 0.000 0.488 90 I N 2.909 123.425 120.570 -0.091 0.000 2.495 90 I HA 0.328 4.498 4.170 0.000 0.000 0.277 90 I C -0.661 175.374 176.117 -0.137 0.000 1.045 90 I CA -0.947 60.291 61.300 -0.102 0.000 1.135 90 I CB 1.012 38.975 38.000 -0.062 0.000 1.241 90 I HN 0.580 nan 8.210 nan 0.000 0.469 91 N N 7.393 125.938 118.700 -0.259 0.000 2.425 91 N HA 0.447 5.187 4.740 0.000 0.000 0.268 91 N C -0.603 174.844 175.510 -0.106 0.000 0.991 91 N CA -0.520 52.364 53.050 -0.276 0.000 0.931 91 N CB 2.498 40.551 38.487 -0.724 0.000 1.130 91 N HN 0.361 nan 8.380 nan 0.000 0.493 92 I N 2.190 122.754 120.570 -0.010 0.000 2.336 92 I HA 0.271 4.441 4.170 0.000 0.000 0.292 92 I C 0.171 176.357 176.117 0.115 0.000 0.991 92 I CA -0.833 60.506 61.300 0.064 0.000 1.227 92 I CB 1.084 39.124 38.000 0.066 0.000 1.366 92 I HN 0.062 nan 8.210 nan 0.000 0.466 93 V N 7.776 127.784 119.914 0.157 0.000 2.347 93 V HA 0.430 4.550 4.120 0.000 0.000 0.280 93 V C 0.211 176.394 176.094 0.148 0.000 1.021 93 V CA -0.406 61.994 62.300 0.166 0.000 0.847 93 V CB 1.567 33.500 31.823 0.184 0.000 0.990 93 V HN 0.457 nan 8.190 nan 0.000 0.444 94 I N 7.308 127.971 120.570 0.156 0.000 2.428 94 I HA 0.300 4.470 4.170 0.000 0.000 0.279 94 I C -1.770 174.448 176.117 0.168 0.000 1.040 94 I CA -1.665 59.730 61.300 0.158 0.000 1.171 94 I CB 2.074 40.197 38.000 0.205 0.000 1.312 94 I HN 0.417 nan 8.210 nan 0.000 0.470 95 P HA -0.155 nan 4.420 nan 0.000 0.216 95 P C -0.471 176.980 177.300 0.253 0.000 1.153 95 P CA 1.278 64.497 63.100 0.198 0.000 0.848 95 P CB 0.127 31.926 31.700 0.164 0.000 0.787 96 Y N -1.067 119.239 120.300 0.011 0.000 2.361 96 Y HA 0.452 5.002 4.550 0.000 0.000 0.337 96 Y C -1.390 174.464 175.900 -0.077 0.000 0.965 96 Y CA -1.985 56.008 58.100 -0.177 0.000 1.091 96 Y CB 0.759 39.085 38.460 -0.223 0.000 1.182 96 Y HN -0.208 nan 8.280 nan 0.000 0.450 97 Y N 6.223 126.052 120.300 -0.785 0.000 2.594 97 Y HA 0.547 5.098 4.550 0.000 0.000 0.342 97 Y C 0.600 175.907 175.900 -0.989 0.000 1.010 97 Y CA -0.613 57.101 58.100 -0.642 0.000 1.270 97 Y CB 0.352 38.653 38.460 -0.264 0.000 1.125 97 Y HN 0.859 nan 8.280 nan 0.000 0.513 98 G N 2.991 111.250 108.800 -0.902 0.000 2.594 98 G HA2 0.088 4.048 3.960 0.000 0.000 0.243 98 G HA3 0.088 4.048 3.960 0.000 0.000 0.243 98 G C -0.735 173.974 174.900 -0.319 0.000 1.229 98 G CA -0.040 44.654 45.100 -0.678 0.000 0.843 98 G HN 0.870 nan 8.290 nan 0.000 0.578 99 Y N -1.440 118.760 120.300 -0.166 0.000 4.798 99 Y HA -0.307 4.243 4.550 0.000 0.000 0.237 99 Y C 2.239 178.178 175.900 0.065 0.000 1.017 99 Y CA 0.611 58.679 58.100 -0.055 0.000 2.010 99 Y CB -1.689 36.721 38.460 -0.084 0.000 1.582 99 Y HN 0.737 nan 8.280 nan 0.000 0.621 100 A N -0.262 122.676 122.820 0.196 0.000 2.067 100 A HA -0.079 4.241 4.320 0.000 0.000 0.219 100 A C 2.142 179.770 177.584 0.074 0.000 1.158 100 A CA 1.537 53.689 52.037 0.191 0.000 0.661 100 A CB -0.267 18.800 19.000 0.112 0.000 0.801 100 A HN 0.458 nan 8.150 nan 0.000 0.452 101 R N -0.624 119.844 120.500 -0.052 0.000 2.275 101 R HA 0.074 4.414 4.340 0.000 0.000 0.199 101 R C 0.653 176.968 176.300 0.025 0.000 0.989 101 R CA 0.475 56.455 56.100 -0.199 0.000 1.016 101 R CB -0.059 30.076 30.300 -0.274 0.000 0.918 101 R HN 0.526 nan 8.270 nan 0.000 0.473 102 Q N 1.115 120.987 119.800 0.121 0.000 3.150 102 Q HA 0.011 4.351 4.340 0.000 0.000 0.297 102 Q C -0.480 175.629 176.000 0.182 0.000 1.382 102 Q CA -0.181 55.704 55.803 0.137 0.000 1.059 102 Q CB 0.524 29.348 28.738 0.143 0.000 1.559 102 Q HN 0.266 nan 8.270 nan 0.000 0.548 103 D N -0.044 120.478 120.400 0.203 0.000 2.431 103 D HA 0.029 4.669 4.640 0.000 0.000 0.213 103 D C 0.238 176.695 176.300 0.262 0.000 1.130 103 D CA -0.121 54.063 54.000 0.306 0.000 0.834 103 D CB 0.526 41.480 40.800 0.257 0.000 0.985 103 D HN 0.203 nan 8.370 nan 0.000 0.504 104 R N -0.511 120.085 120.500 0.160 0.000 2.716 104 R HA 0.413 4.753 4.340 0.000 0.000 0.271 104 R C -1.352 174.989 176.300 0.069 0.000 1.028 104 R CA -0.574 55.595 56.100 0.116 0.000 0.883 104 R CB 1.400 31.767 30.300 0.111 0.000 1.250 104 R HN -0.195 nan 8.270 nan 0.000 0.465 109 R N 2.003 122.504 120.500 0.001 0.000 2.989 109 R HA 0.390 4.730 4.340 0.000 0.000 0.340 109 R C -0.827 175.469 176.300 -0.006 0.000 1.205 109 R CA -0.148 55.949 56.100 -0.004 0.000 1.235 109 R CB 0.878 31.175 30.300 -0.006 0.000 1.394 109 R HN 0.424 nan 8.270 nan 0.000 0.598 110 E N 1.590 121.788 120.200 -0.004 0.000 2.280 110 E HA 0.309 4.659 4.350 0.000 0.000 0.264 110 E C -2.047 174.542 176.600 -0.018 0.000 1.064 110 E CA -1.867 54.530 56.400 -0.005 0.000 0.900 110 E CB 1.031 30.735 29.700 0.008 0.000 1.123 110 E HN 0.085 nan 8.360 nan 0.000 0.418 111 P HA 0.323 nan 4.420 nan 0.000 0.284 111 P C -0.507 176.766 177.300 -0.045 0.000 1.292 111 P CA -0.363 62.705 63.100 -0.052 0.000 0.800 111 P CB 0.984 32.639 31.700 -0.076 0.000 1.188 112 I N 0.767 121.294 120.570 -0.071 0.000 2.778 112 I HA 0.086 4.256 4.170 0.000 0.000 0.285 112 I C 1.145 177.219 176.117 -0.072 0.000 1.236 112 I CA -0.189 61.080 61.300 -0.053 0.000 1.089 112 I CB 0.328 38.265 38.000 -0.104 0.000 1.601 112 I HN 0.213 nan 8.210 nan 0.000 0.573 113 T N 1.552 116.063 114.554 -0.071 0.000 2.822 113 T HA -0.233 4.117 4.350 0.000 0.000 0.270 113 T C 2.113 176.824 174.700 0.019 0.000 1.064 113 T CA 1.675 63.685 62.100 -0.150 0.000 1.131 113 T CB 0.094 68.698 68.868 -0.440 0.000 0.858 113 T HN 0.671 nan 8.240 nan 0.000 0.483 114 A N 1.493 124.431 122.820 0.198 0.000 1.972 114 A HA -0.083 4.237 4.320 0.000 0.000 0.219 114 A C 2.246 180.074 177.584 0.407 0.000 1.169 114 A CA 1.852 54.171 52.037 0.469 0.000 0.635 114 A CB -0.423 18.927 19.000 0.584 0.000 0.810 114 A HN 0.384 nan 8.150 nan 0.000 0.446 115 K N -0.409 119.984 120.400 -0.013 0.000 2.076 115 K HA 0.035 4.356 4.320 0.000 0.000 0.204 115 K C 1.716 178.190 176.600 -0.211 0.000 1.051 115 K CA 1.103 57.148 56.287 -0.405 0.000 0.949 115 K CB -0.554 31.432 32.500 -0.857 0.000 0.726 115 K HN 0.287 nan 8.250 nan 0.000 0.443 116 L N 0.324 121.468 121.223 -0.131 0.000 2.012 116 L HA -0.054 4.286 4.340 0.000 0.000 0.210 116 L C 2.068 178.910 176.870 -0.047 0.000 1.073 116 L CA 1.764 56.540 54.840 -0.106 0.000 0.748 116 L CB -0.795 41.199 42.059 -0.108 0.000 0.891 116 L HN 0.294 nan 8.230 nan 0.000 0.431 117 F N 0.389 120.270 119.950 -0.115 0.000 2.095 117 F HA -0.201 4.326 4.527 0.000 0.000 0.298 117 F C 2.294 178.050 175.800 -0.073 0.000 1.104 117 F CA 1.585 59.536 58.000 -0.082 0.000 1.232 117 F CB -0.833 38.118 39.000 -0.082 0.000 0.987 117 F HN 0.172 nan 8.300 nan 0.000 0.475 118 A N 0.717 123.439 122.820 -0.165 0.000 1.873 118 A HA -0.271 4.050 4.320 0.000 0.000 0.218 118 A C 2.112 179.437 177.584 -0.431 0.000 1.193 118 A CA 2.126 53.818 52.037 -0.575 0.000 0.629 118 A CB -1.128 17.306 19.000 -0.944 0.000 0.826 118 A HN 0.526 nan 8.150 nan 0.000 0.447 119 N N 0.176 118.696 118.700 -0.301 0.000 2.120 119 N HA -0.102 4.638 4.740 0.000 0.000 0.188 119 N C 1.657 177.061 175.510 -0.178 0.000 1.024 119 N CA 1.396 54.323 53.050 -0.205 0.000 0.852 119 N CB -0.547 37.840 38.487 -0.166 0.000 1.003 119 N HN 0.534 nan 8.380 nan 0.000 0.424 120 L N -0.039 121.062 121.223 -0.204 0.000 2.046 120 L HA -0.147 4.193 4.340 0.000 0.000 0.208 120 L C 2.192 178.934 176.870 -0.213 0.000 1.077 120 L CA 0.699 55.431 54.840 -0.181 0.000 0.747 120 L CB -0.481 41.487 42.059 -0.151 0.000 0.896 120 L HN 0.150 nan 8.230 nan 0.000 0.432 121 L N 0.226 121.239 121.223 -0.349 0.000 2.017 121 L HA -0.217 4.123 4.340 0.000 0.000 0.208 121 L C 2.464 179.273 176.870 -0.103 0.000 1.073 121 L CA 1.819 56.491 54.840 -0.279 0.000 0.745 121 L CB -0.547 41.293 42.059 -0.366 0.000 0.894 121 L HN 0.226 nan 8.230 nan 0.000 0.432 122 E N -1.603 118.560 120.200 -0.062 0.000 2.072 122 E HA -0.184 4.166 4.350 0.000 0.000 0.191 122 E C 1.921 178.500 176.600 -0.035 0.000 0.985 122 E CA 1.643 58.036 56.400 -0.012 0.000 0.801 122 E CB -0.232 29.471 29.700 0.005 0.000 0.750 122 E HN 0.500 nan 8.360 nan 0.000 0.452 123 T N 1.017 115.536 114.554 -0.060 0.000 2.720 123 T HA -0.166 4.184 4.350 0.000 0.000 0.268 123 T C 1.988 176.662 174.700 -0.044 0.000 1.037 123 T CA 1.256 63.326 62.100 -0.051 0.000 1.144 123 T CB -0.207 68.625 68.868 -0.060 0.000 0.864 123 T HN 0.247 nan 8.240 nan 0.000 0.444 124 A N 0.343 123.130 122.820 -0.054 0.000 2.067 124 A HA 0.392 4.712 4.320 0.000 0.000 0.219 124 A C 2.009 179.571 177.584 -0.036 0.000 1.158 124 A CA 1.474 53.485 52.037 -0.044 0.000 0.661 124 A CB -0.585 18.384 19.000 -0.052 0.000 0.801 124 A HN 0.800 nan 8.150 nan 0.000 0.452 125 G N -2.963 105.818 108.800 -0.032 0.000 2.198 125 G HA2 0.265 4.225 3.960 0.000 0.000 0.156 125 G HA3 0.265 4.225 3.960 0.000 0.000 0.156 125 G C 0.276 175.162 174.900 -0.023 0.000 1.012 125 G CA 0.024 45.109 45.100 -0.025 0.000 0.692 125 G HN 1.389 nan 8.290 nan 0.000 0.492 126 A N 0.270 123.078 122.820 -0.020 0.000 2.511 126 A HA 0.630 4.950 4.320 0.000 0.000 0.242 126 A C 1.458 179.038 177.584 -0.007 0.000 1.069 126 A CA 1.577 53.606 52.037 -0.014 0.000 0.763 126 A CB 0.378 19.378 19.000 0.000 0.000 1.001 126 A HN 0.577 nan 8.150 nan 0.000 0.498 127 T N 1.564 116.103 114.554 -0.025 0.000 2.939 127 T HA 0.148 4.499 4.350 0.000 0.000 0.254 127 T C 0.831 175.522 174.700 -0.016 0.000 1.041 127 T CA 1.441 63.528 62.100 -0.022 0.000 1.142 127 T CB -0.134 68.707 68.868 -0.045 0.000 0.874 127 T HN 0.934 nan 8.240 nan 0.000 0.452 128 R N -0.746 119.733 120.500 -0.035 0.000 2.728 128 R HA 0.686 5.026 4.340 0.000 0.000 0.274 128 R C -2.361 173.901 176.300 -0.064 0.000 1.030 128 R CA -0.918 55.157 56.100 -0.041 0.000 0.876 128 R CB 1.147 31.437 30.300 -0.017 0.000 1.259 128 R HN -0.047 nan 8.270 nan 0.000 0.468 129 V N 1.361 121.213 119.914 -0.103 0.000 2.876 129 V HA 0.571 4.692 4.120 0.000 0.000 0.312 129 V C -0.579 175.499 176.094 -0.028 0.000 1.085 129 V CA -0.792 61.445 62.300 -0.106 0.000 0.945 129 V CB 2.085 33.701 31.823 -0.345 0.000 1.017 129 V HN 0.612 nan 8.190 nan 0.000 0.428 130 I N 2.912 123.514 120.570 0.052 0.000 2.418 130 I HA 0.800 4.970 4.170 0.000 0.000 0.287 130 I C 0.066 176.255 176.117 0.121 0.000 1.008 130 I CA -0.357 61.006 61.300 0.105 0.000 1.104 130 I CB 1.858 39.947 38.000 0.150 0.000 1.264 130 I HN 0.770 nan 8.210 nan 0.000 0.438 131 A N 6.158 129.064 122.820 0.143 0.000 2.430 131 A HA 0.928 5.248 4.320 0.000 0.000 0.300 131 A C -1.667 176.079 177.584 0.270 0.000 1.124 131 A CA -0.554 51.598 52.037 0.191 0.000 0.766 131 A CB 1.955 21.026 19.000 0.119 0.000 1.328 131 A HN 0.572 nan 8.150 nan 0.000 0.424 132 L N 0.717 122.113 121.223 0.289 0.000 2.404 132 L HA 0.547 4.887 4.340 0.000 0.000 0.272 132 L C -0.924 176.170 176.870 0.374 0.000 0.980 132 L CA 0.164 55.168 54.840 0.274 0.000 0.836 132 L CB 1.203 43.410 42.059 0.246 0.000 1.238 132 L HN 0.778 nan 8.230 nan 0.000 0.408 133 D N 4.297 124.878 120.400 0.302 0.000 2.904 133 D HA -0.207 4.433 4.640 0.000 0.000 0.231 133 D C -0.240 176.342 176.300 0.470 0.000 1.185 133 D CA 1.028 55.247 54.000 0.365 0.000 0.783 133 D CB -0.344 40.587 40.800 0.218 0.000 0.961 133 D HN 0.473 nan 8.370 nan 0.000 0.409 134 L N 0.709 122.173 121.223 0.402 0.000 2.461 134 L HA 0.009 4.349 4.340 0.000 0.000 0.272 134 L C 2.250 179.177 176.870 0.095 0.000 1.197 134 L CA -0.367 54.482 54.840 0.015 0.000 0.836 134 L CB 0.460 42.281 42.059 -0.397 0.000 1.105 134 L HN 0.291 nan 8.230 nan 0.000 0.477 135 H N 2.113 121.181 119.070 -0.004 0.000 2.390 135 H HA -0.046 4.510 4.556 0.000 0.000 0.298 135 H C 0.237 175.563 175.328 -0.004 0.000 1.106 135 H CA 1.369 57.442 56.048 0.041 0.000 1.297 135 H CB 0.326 30.118 29.762 0.050 0.000 1.375 135 H HN 0.634 nan 8.280 nan 0.000 0.509 136 A N -0.302 122.469 122.820 -0.081 0.000 2.398 136 A HA 0.360 4.680 4.320 0.000 0.000 0.301 136 A C -1.887 175.578 177.584 -0.198 0.000 1.041 136 A CA -1.136 50.804 52.037 -0.162 0.000 0.711 136 A CB 1.292 20.215 19.000 -0.128 0.000 1.240 136 A HN 0.171 nan 8.150 nan 0.000 0.420 137 P HA -0.219 nan 4.420 nan 0.000 0.219 137 P C 0.801 177.979 177.300 -0.204 0.000 1.146 137 P CA 1.234 64.255 63.100 -0.131 0.000 0.808 137 P CB 0.196 31.867 31.700 -0.048 0.000 0.779 138 Q N -0.499 119.169 119.800 -0.220 0.000 2.488 138 Q HA 0.002 4.342 4.340 0.000 0.000 0.211 138 Q C 2.066 177.741 176.000 -0.543 0.000 0.967 138 Q CA 0.592 56.240 55.803 -0.258 0.000 0.926 138 Q CB -1.015 27.628 28.738 -0.158 0.000 0.992 138 Q HN 0.358 nan 8.270 nan 0.000 0.506 139 I N 0.913 121.080 120.570 -0.673 0.000 2.756 139 I HA -0.224 3.946 4.170 0.000 0.000 0.262 139 I C 2.326 178.180 176.117 -0.439 0.000 1.225 139 I CA 0.787 61.498 61.300 -0.982 0.000 1.472 139 I CB -0.058 37.515 38.000 -0.712 0.000 1.094 139 I HN 0.237 nan 8.210 nan 0.000 0.454 140 Q N 0.316 119.945 119.800 -0.284 0.000 2.119 140 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 140 Q C 2.232 178.285 176.000 0.088 0.000 0.972 140 Q CA 1.463 57.223 55.803 -0.072 0.000 0.847 140 Q CB -0.280 28.395 28.738 -0.105 0.000 0.903 140 Q HN 0.607 nan 8.270 nan 0.000 0.433 141 G N -0.632 108.172 108.800 0.006 0.000 2.776 141 G HA2 -0.155 3.806 3.960 0.000 0.000 0.209 141 G HA3 -0.155 3.806 3.960 0.000 0.000 0.209 141 G C 0.781 175.855 174.900 0.289 0.000 1.145 141 G CA 0.003 45.174 45.100 0.118 0.000 0.791 141 G HN 0.209 nan 8.290 nan 0.000 0.530 142 F N 0.092 120.067 119.950 0.042 0.000 2.661 142 F HA 0.371 4.898 4.527 0.000 0.000 0.298 142 F C 0.652 176.323 175.800 -0.214 0.000 1.137 142 F CA -1.084 56.860 58.000 -0.094 0.000 1.454 142 F CB -0.478 38.427 39.000 -0.158 0.000 1.103 142 F HN -0.053 nan 8.300 nan 0.000 0.577 143 F N -0.166 119.901 119.950 0.194 0.000 2.432 143 F HA 0.286 4.813 4.527 0.000 0.000 0.329 143 F C 1.329 177.173 175.800 0.073 0.000 1.076 143 F CA -0.588 57.478 58.000 0.111 0.000 1.018 143 F CB 0.883 39.938 39.000 0.091 0.000 1.201 143 F HN -0.268 nan 8.300 nan 0.000 0.489 144 D N 1.184 121.733 120.400 0.249 0.000 2.474 144 D HA 0.150 4.790 4.640 0.000 0.000 0.213 144 D C 0.222 176.604 176.300 0.137 0.000 1.120 144 D CA 0.413 54.502 54.000 0.149 0.000 0.836 144 D CB 0.644 41.494 40.800 0.084 0.000 1.019 144 D HN 0.349 nan 8.370 nan 0.000 0.507 145 I N -1.090 119.591 120.570 0.185 0.000 2.664 145 I HA 0.495 4.665 4.170 0.000 0.000 0.308 145 I C -2.544 173.622 176.117 0.081 0.000 0.984 145 I CA -2.299 59.071 61.300 0.115 0.000 1.213 145 I CB 0.670 38.737 38.000 0.112 0.000 1.379 145 I HN -0.393 nan 8.210 nan 0.000 0.501 146 P HA 0.291 nan 4.420 nan 0.000 0.268 146 P C -0.829 176.451 177.300 -0.034 0.000 1.205 146 P CA 0.114 63.227 63.100 0.022 0.000 0.771 146 P CB 0.645 32.361 31.700 0.027 0.000 0.858 147 I N 1.673 122.223 120.570 -0.032 0.000 2.607 147 I HA 0.343 4.513 4.170 0.000 0.000 0.290 147 I C -1.506 174.620 176.117 0.016 0.000 1.129 147 I CA -0.673 60.575 61.300 -0.088 0.000 1.042 147 I CB 1.889 39.741 38.000 -0.247 0.000 1.242 147 I HN 0.090 nan 8.210 nan 0.000 0.421 148 D N 6.585 127.021 120.400 0.061 0.000 2.381 148 D HA 0.239 4.879 4.640 0.000 0.000 0.235 148 D C -0.952 175.460 176.300 0.187 0.000 1.068 148 D CA 0.045 54.136 54.000 0.150 0.000 0.832 148 D CB 1.247 42.148 40.800 0.168 0.000 1.101 148 D HN 0.560 nan 8.370 nan 0.000 0.515 149 H N 3.791 122.887 119.070 0.042 0.000 2.640 149 H HA 0.325 4.881 4.556 0.000 0.000 0.297 149 H C -0.347 174.946 175.328 -0.058 0.000 1.073 149 H CA -0.638 55.396 56.048 -0.024 0.000 1.305 149 H CB 0.760 30.468 29.762 -0.089 0.000 1.404 149 H HN 0.243 nan 8.280 nan 0.000 0.459 150 L N 5.617 126.817 121.223 -0.039 0.000 2.357 150 L HA 0.324 4.664 4.340 0.000 0.000 0.273 150 L C -0.160 176.523 176.870 -0.312 0.000 1.080 150 L CA -0.686 54.101 54.840 -0.089 0.000 0.803 150 L CB 1.494 43.608 42.059 0.092 0.000 1.174 150 L HN 0.591 nan 8.230 nan 0.000 0.443 151 M N 0.612 120.051 119.600 -0.268 0.000 2.472 151 M HA 0.383 4.863 4.480 0.000 0.000 0.331 151 M C 0.848 177.088 176.300 -0.101 0.000 1.170 151 M CA -0.215 54.936 55.300 -0.249 0.000 1.009 151 M CB 1.823 34.260 32.600 -0.272 0.000 1.672 151 M HN 0.660 nan 8.290 nan 0.000 0.453 152 G N 0.549 109.301 108.800 -0.082 0.000 2.833 152 G HA2 0.104 4.064 3.960 0.000 0.000 0.210 152 G HA3 0.104 4.064 3.960 0.000 0.000 0.210 152 G C 1.106 175.982 174.900 -0.041 0.000 1.139 152 G CA -0.012 45.057 45.100 -0.052 0.000 0.771 152 G HN 0.534 nan 8.290 nan 0.000 0.535 153 V N 1.956 121.840 119.914 -0.049 0.000 2.324 153 V HA -0.141 3.979 4.120 0.000 0.000 0.250 153 V C 0.315 176.407 176.094 -0.003 0.000 1.060 153 V CA 2.290 64.574 62.300 -0.026 0.000 1.042 153 V CB -0.894 30.905 31.823 -0.041 0.000 0.650 153 V HN 0.255 nan 8.190 nan 0.000 0.450 154 P HA -0.110 nan 4.420 nan 0.000 0.218 154 P C 1.789 179.101 177.300 0.020 0.000 1.149 154 P CA 1.421 64.523 63.100 0.004 0.000 0.817 154 P CB -0.020 31.680 31.700 0.000 0.000 0.785 155 I N -1.497 119.082 120.570 0.013 0.000 2.252 155 I HA -0.190 3.980 4.170 0.000 0.000 0.245 155 I C 2.109 178.249 176.117 0.039 0.000 1.102 155 I CA 1.302 62.611 61.300 0.015 0.000 1.385 155 I CB -0.541 37.456 38.000 -0.005 0.000 1.064 155 I HN -0.074 nan 8.210 nan 0.000 0.414 156 L N 0.276 121.534 121.223 0.058 0.000 2.109 156 L HA -0.043 4.297 4.340 0.000 0.000 0.207 156 L C 2.683 179.714 176.870 0.269 0.000 1.086 156 L CA 1.301 56.226 54.840 0.142 0.000 0.760 156 L CB -1.082 41.066 42.059 0.148 0.000 0.910 156 L HN 0.267 nan 8.230 nan 0.000 0.437 157 G N -0.304 108.598 108.800 0.169 0.000 2.408 157 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 157 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 157 G C 1.469 176.449 174.900 0.133 0.000 1.150 157 G CA 0.706 45.901 45.100 0.159 0.000 0.776 157 G HN 0.420 nan 8.290 nan 0.000 0.542 158 E N -0.701 119.552 120.200 0.088 0.000 2.047 158 E HA -0.189 4.161 4.350 0.000 0.000 0.191 158 E C 2.034 178.649 176.600 0.025 0.000 0.987 158 E CA 0.780 57.207 56.400 0.044 0.000 0.799 158 E CB -0.333 29.386 29.700 0.031 0.000 0.752 158 E HN 0.503 nan 8.360 nan 0.000 0.449 159 Y N -0.209 120.028 120.300 -0.105 0.000 2.165 159 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 159 Y C 1.619 177.322 175.900 -0.329 0.000 1.155 159 Y CA 1.828 59.781 58.100 -0.244 0.000 1.164 159 Y CB -0.252 37.996 38.460 -0.353 0.000 0.978 159 Y HN 0.075 nan 8.280 nan 0.000 0.513 160 F N 0.512 120.419 119.950 -0.073 0.000 2.259 160 F HA -0.067 4.460 4.527 0.000 0.000 0.298 160 F C 2.504 178.185 175.800 -0.198 0.000 1.088 160 F CA 1.590 59.479 58.000 -0.185 0.000 1.358 160 F CB -0.578 38.368 39.000 -0.090 0.000 1.040 160 F HN 0.164 nan 8.300 nan 0.000 0.505 161 E N 0.061 120.269 120.200 0.014 0.000 2.204 161 E HA -0.125 4.225 4.350 0.000 0.000 0.194 161 E C 2.367 178.911 176.600 -0.093 0.000 0.989 161 E CA 1.133 57.519 56.400 -0.025 0.000 0.824 161 E CB -0.378 29.317 29.700 -0.009 0.000 0.756 161 E HN 0.382 nan 8.360 nan 0.000 0.477 162 G N 0.502 109.196 108.800 -0.176 0.000 2.683 162 G HA2 -0.022 3.938 3.960 0.000 0.000 0.213 162 G HA3 -0.022 3.938 3.960 0.000 0.000 0.213 162 G C 0.344 175.086 174.900 -0.264 0.000 1.142 162 G CA -0.307 44.667 45.100 -0.209 0.000 0.793 162 G HN 0.018 nan 8.290 nan 0.000 0.534 163 K N 1.073 121.266 120.400 -0.346 0.000 2.249 163 K HA 0.185 4.505 4.320 0.000 0.000 0.280 163 K C -0.892 175.606 176.600 -0.170 0.000 1.033 163 K CA -0.239 55.857 56.287 -0.318 0.000 0.946 163 K CB 0.827 33.066 32.500 -0.434 0.000 1.005 163 K HN 0.012 nan 8.250 nan 0.000 0.469 164 N N 2.809 121.437 118.700 -0.120 0.000 2.918 164 N HA 0.126 4.866 4.740 0.000 0.000 0.247 164 N C -1.349 174.137 175.510 -0.039 0.000 1.117 164 N CA -0.328 52.681 53.050 -0.068 0.000 1.005 164 N CB 0.271 38.724 38.487 -0.055 0.000 1.297 164 N HN 0.104 nan 8.380 nan 0.000 0.513 165 L N 1.815 123.016 121.223 -0.037 0.000 2.282 165 L HA 0.380 4.720 4.340 0.000 0.000 0.288 165 L C 0.290 177.164 176.870 0.007 0.000 1.033 165 L CA -0.721 54.118 54.840 -0.002 0.000 0.807 165 L CB 0.864 42.913 42.059 -0.017 0.000 1.209 165 L HN 0.376 nan 8.230 nan 0.000 0.423 166 E N 2.356 122.569 120.200 0.022 0.000 2.248 166 E HA 0.331 4.681 4.350 0.000 0.000 0.272 166 E C -0.575 176.038 176.600 0.021 0.000 1.008 166 E CA -0.537 55.873 56.400 0.016 0.000 0.856 166 E CB 0.574 30.283 29.700 0.016 0.000 1.120 166 E HN 0.367 nan 8.360 nan 0.000 0.397 167 D N 1.497 121.904 120.400 0.011 0.000 3.082 167 D HA -0.162 4.478 4.640 0.000 0.000 0.234 167 D C -0.897 175.411 176.300 0.013 0.000 1.159 167 D CA 0.660 54.667 54.000 0.011 0.000 0.875 167 D CB -0.713 40.096 40.800 0.015 0.000 0.946 167 D HN 0.471 nan 8.370 nan 0.000 0.411 168 I N -2.266 118.305 120.570 0.003 0.000 2.607 168 I HA 0.746 4.916 4.170 0.000 0.000 0.305 168 I C -0.245 175.863 176.117 -0.016 0.000 0.995 168 I CA -0.958 60.340 61.300 -0.003 0.000 1.148 168 I CB 2.317 40.306 38.000 -0.018 0.000 1.323 168 I HN -0.039 nan 8.210 nan 0.000 0.461 169 V N 6.377 126.279 119.914 -0.021 0.000 2.623 169 V HA 0.471 4.591 4.120 0.000 0.000 0.304 169 V C -0.628 175.438 176.094 -0.047 0.000 1.054 169 V CA -0.588 61.694 62.300 -0.029 0.000 0.882 169 V CB 1.899 33.711 31.823 -0.018 0.000 1.002 169 V HN 0.604 nan 8.190 nan 0.000 0.424 170 I N 6.974 127.509 120.570 -0.059 0.000 2.428 170 I HA 0.428 4.598 4.170 0.000 0.000 0.289 170 I C 0.131 176.214 176.117 -0.058 0.000 1.019 170 I CA -0.258 60.995 61.300 -0.078 0.000 1.351 170 I CB 1.345 39.294 38.000 -0.085 0.000 1.412 170 I HN 0.363 nan 8.210 nan 0.000 0.513 171 V N 4.735 124.615 119.914 -0.058 0.000 2.448 171 V HA 0.302 4.422 4.120 0.000 0.000 0.295 171 V C 0.292 176.358 176.094 -0.047 0.000 1.025 171 V CA -0.716 61.556 62.300 -0.047 0.000 0.859 171 V CB 1.702 33.503 31.823 -0.036 0.000 0.988 171 V HN 0.844 nan 8.190 nan 0.000 0.431 172 S N 5.935 121.604 115.700 -0.050 0.000 2.465 172 S HA 0.377 4.847 4.470 0.000 0.000 0.279 172 S C -1.543 173.022 174.600 -0.059 0.000 1.201 172 S CA -1.311 56.859 58.200 -0.050 0.000 1.053 172 S CB 1.354 64.521 63.200 -0.056 0.000 0.953 172 S HN 0.589 nan 8.310 nan 0.000 0.488 173 P HA 0.050 nan 4.420 nan 0.000 0.228 173 P C -0.511 176.749 177.300 -0.065 0.000 1.151 173 P CA 1.004 64.082 63.100 -0.036 0.000 0.770 173 P CB -0.040 31.658 31.700 -0.004 0.000 0.786 174 D N -5.084 115.257 120.400 -0.099 0.000 2.851 174 D HA 0.053 4.693 4.640 0.000 0.000 0.339 174 D C 0.417 176.570 176.300 -0.245 0.000 1.347 174 D CA -0.664 53.217 54.000 -0.197 0.000 0.888 174 D CB -0.325 40.459 40.800 -0.026 0.000 1.431 174 D HN -0.116 nan 8.370 nan 0.000 0.509 175 H N -0.997 118.083 119.070 0.018 0.000 2.457 175 H HA 0.232 4.788 4.556 0.000 0.000 0.294 175 H C 1.905 177.239 175.328 0.010 0.000 1.064 175 H CA 1.661 57.716 56.048 0.013 0.000 1.330 175 H CB -0.075 29.697 29.762 0.015 0.000 1.395 175 H HN 0.513 nan 8.280 nan 0.000 0.541 176 G N -0.344 108.530 108.800 0.123 0.000 2.880 176 G HA2 0.004 3.964 3.960 0.000 0.000 0.209 176 G HA3 0.004 3.964 3.960 0.000 0.000 0.209 176 G C 1.540 176.447 174.900 0.011 0.000 1.157 176 G CA 0.494 45.635 45.100 0.067 0.000 0.779 176 G HN 0.511 nan 8.290 nan 0.000 0.539 177 G N 0.015 108.817 108.800 0.003 0.000 3.233 177 G HA2 0.227 4.187 3.960 0.000 0.000 0.234 177 G HA3 0.227 4.187 3.960 0.000 0.000 0.234 177 G C 1.305 176.189 174.900 -0.027 0.000 1.137 177 G CA 0.425 45.515 45.100 -0.017 0.000 0.763 177 G HN 0.191 nan 8.290 nan 0.000 0.549 178 V N 0.726 120.626 119.914 -0.024 0.000 2.343 178 V HA -0.184 3.936 4.120 0.000 0.000 0.247 178 V C 3.028 179.105 176.094 -0.027 0.000 1.051 178 V CA 2.398 64.682 62.300 -0.026 0.000 1.036 178 V CB -0.786 31.027 31.823 -0.016 0.000 0.654 178 V HN 0.340 nan 8.190 nan 0.000 0.451 179 T N -0.546 113.992 114.554 -0.028 0.000 2.746 179 T HA -0.214 4.136 4.350 0.000 0.000 0.267 179 T C 2.083 176.761 174.700 -0.037 0.000 1.039 179 T CA 1.818 63.899 62.100 -0.031 0.000 1.142 179 T CB -0.221 68.626 68.868 -0.035 0.000 0.866 179 T HN 0.423 nan 8.240 nan 0.000 0.444 180 R N 0.704 121.180 120.500 -0.040 0.000 2.075 180 R HA 0.008 4.348 4.340 0.000 0.000 0.232 180 R C 2.596 178.872 176.300 -0.040 0.000 1.126 180 R CA 1.323 57.399 56.100 -0.041 0.000 0.963 180 R CB -0.430 29.847 30.300 -0.038 0.000 0.858 180 R HN 0.343 nan 8.270 nan 0.000 0.435 181 A N 1.547 124.343 122.820 -0.040 0.000 1.908 181 A HA -0.249 4.071 4.320 0.000 0.000 0.218 181 A C 2.133 179.691 177.584 -0.045 0.000 1.181 181 A CA 1.873 53.883 52.037 -0.046 0.000 0.627 181 A CB -0.554 18.420 19.000 -0.044 0.000 0.818 181 A HN 0.495 nan 8.150 nan 0.000 0.445 182 R N 0.057 120.535 120.500 -0.038 0.000 2.115 182 R HA -0.019 4.321 4.340 0.000 0.000 0.226 182 R C 1.791 178.071 176.300 -0.034 0.000 1.100 182 R CA 1.926 58.006 56.100 -0.034 0.000 0.980 182 R CB -0.410 29.874 30.300 -0.028 0.000 0.875 182 R HN 0.467 nan 8.270 nan 0.000 0.445 183 K N 0.060 120.439 120.400 -0.036 0.000 2.097 183 K HA -0.092 4.228 4.320 0.000 0.000 0.205 183 K C 1.857 178.437 176.600 -0.034 0.000 1.050 183 K CA 1.330 57.596 56.287 -0.036 0.000 0.938 183 K CB -0.213 32.262 32.500 -0.042 0.000 0.718 183 K HN 0.125 nan 8.250 nan 0.000 0.442 184 L N 0.788 121.987 121.223 -0.040 0.000 2.109 184 L HA -0.021 4.319 4.340 0.000 0.000 0.207 184 L C 2.089 178.932 176.870 -0.046 0.000 1.086 184 L CA 1.491 56.305 54.840 -0.043 0.000 0.760 184 L CB -0.489 41.532 42.059 -0.063 0.000 0.910 184 L HN 0.081 nan 8.230 nan 0.000 0.437 185 A N -1.220 121.572 122.820 -0.047 0.000 2.015 185 A HA -0.154 4.166 4.320 0.000 0.000 0.219 185 A C 1.965 179.530 177.584 -0.031 0.000 1.163 185 A CA 1.551 53.563 52.037 -0.043 0.000 0.646 185 A CB -0.580 18.395 19.000 -0.040 0.000 0.806 185 A HN 0.474 nan 8.150 nan 0.000 0.448 186 D N -0.400 119.983 120.400 -0.027 0.000 2.091 186 D HA -0.127 4.513 4.640 0.000 0.000 0.199 186 D C 2.140 178.429 176.300 -0.019 0.000 0.980 186 D CA 1.400 55.387 54.000 -0.021 0.000 0.831 186 D CB -0.226 40.561 40.800 -0.021 0.000 0.987 186 D HN 0.342 nan 8.370 nan 0.000 0.460 187 R N 0.421 120.910 120.500 -0.018 0.000 2.127 187 R HA -0.089 4.251 4.340 0.000 0.000 0.238 187 R C 1.443 177.737 176.300 -0.010 0.000 1.134 187 R CA 1.032 57.125 56.100 -0.011 0.000 0.975 187 R CB -0.500 29.796 30.300 -0.006 0.000 0.865 187 R HN 0.108 nan 8.270 nan 0.000 0.447 188 L N 0.731 121.945 121.223 -0.016 0.000 2.640 188 L HA 0.279 4.619 4.340 0.000 0.000 0.230 188 L C -0.057 176.801 176.870 -0.019 0.000 1.123 188 L CA 0.640 55.471 54.840 -0.015 0.000 0.900 188 L CB -0.352 41.693 42.059 -0.023 0.000 1.146 188 L HN 0.225 nan 8.230 nan 0.000 0.484 189 K N -0.742 119.647 120.400 -0.019 0.000 3.125 189 K HA -0.173 4.147 4.320 0.000 0.000 0.268 189 K C 0.188 176.777 176.600 -0.019 0.000 1.078 189 K CA 0.620 56.897 56.287 -0.017 0.000 0.775 189 K CB -1.867 30.624 32.500 -0.014 0.000 1.253 189 K HN 0.305 nan 8.250 nan 0.000 0.486 190 A N 0.617 123.422 122.820 -0.025 0.000 2.384 190 A HA 0.817 5.137 4.320 0.000 0.000 0.312 190 A C -2.370 175.198 177.584 -0.026 0.000 1.113 190 A CA -1.420 50.601 52.037 -0.026 0.000 0.779 190 A CB 1.117 20.095 19.000 -0.036 0.000 1.307 190 A HN 0.015 nan 8.150 nan 0.000 0.436 191 P HA 0.563 nan 4.420 nan 0.000 0.278 191 P C -0.819 176.464 177.300 -0.027 0.000 1.266 191 P CA -0.163 62.924 63.100 -0.021 0.000 0.807 191 P CB 0.863 32.553 31.700 -0.016 0.000 1.094 192 I N -2.823 117.732 120.570 -0.026 0.000 2.740 192 I HA 0.876 5.046 4.170 0.000 0.000 0.303 192 I C -0.896 175.205 176.117 -0.027 0.000 1.044 192 I CA -1.332 59.950 61.300 -0.030 0.000 1.064 192 I CB 2.243 40.224 38.000 -0.031 0.000 1.249 192 I HN 0.334 nan 8.210 nan 0.000 0.433 193 A N 5.335 128.136 122.820 -0.031 0.000 2.479 193 A HA 0.940 5.260 4.320 0.000 0.000 0.296 193 A C -0.860 176.700 177.584 -0.040 0.000 1.121 193 A CA -0.736 51.283 52.037 -0.030 0.000 0.743 193 A CB 1.898 20.883 19.000 -0.026 0.000 1.323 193 A HN 1.044 nan 8.150 nan 0.000 0.415 194 I N -1.106 119.436 120.570 -0.047 0.000 2.894 194 I HA 0.683 4.853 4.170 0.000 0.000 0.302 194 I C -1.614 174.454 176.117 -0.081 0.000 1.188 194 I CA -1.073 60.184 61.300 -0.072 0.000 1.014 194 I CB 1.745 39.690 38.000 -0.092 0.000 1.242 194 I HN 0.407 nan 8.210 nan 0.000 0.430 195 I N 3.258 123.765 120.570 -0.106 0.000 2.353 195 I HA 0.308 4.478 4.170 0.000 0.000 0.293 195 I C -0.661 175.356 176.117 -0.168 0.000 0.992 195 I CA 0.213 61.456 61.300 -0.094 0.000 1.268 195 I CB 1.058 39.016 38.000 -0.070 0.000 1.387 195 I HN 0.648 nan 8.210 nan 0.000 0.478 196 D N 6.373 126.716 120.400 -0.094 0.000 2.434 196 D HA 0.103 4.743 4.640 0.000 0.000 0.275 196 D C -0.170 176.169 176.300 0.066 0.000 1.172 196 D CA -0.389 53.588 54.000 -0.039 0.000 0.916 196 D CB 0.500 41.325 40.800 0.043 0.000 1.041 196 D HN 0.241 nan 8.370 nan 0.000 0.501 197 K N 2.853 123.303 120.400 0.083 0.000 2.312 197 K HA 0.344 4.664 4.320 0.000 0.000 0.287 197 K C -0.179 176.511 176.600 0.150 0.000 1.062 197 K CA -0.363 55.980 56.287 0.094 0.000 0.934 197 K CB 0.913 33.455 32.500 0.071 0.000 1.027 197 K HN 0.272 nan 8.250 nan 0.000 0.478 209 N N 4.346 123.056 118.700 0.016 0.000 2.456 209 N HA 0.577 5.317 4.740 0.000 0.000 0.296 209 N C -0.930 174.578 175.510 -0.004 0.000 1.102 209 N CA -0.482 52.574 53.050 0.009 0.000 0.924 209 N CB 2.094 40.591 38.487 0.016 0.000 1.186 209 N HN 0.578 nan 8.380 nan 0.000 0.492 210 I N 1.702 122.268 120.570 -0.006 0.000 2.297 210 I HA 0.121 4.291 4.170 0.000 0.000 0.291 210 I C -0.221 175.889 176.117 -0.012 0.000 1.033 210 I CA -0.668 60.624 61.300 -0.014 0.000 1.253 210 I CB 0.949 38.942 38.000 -0.012 0.000 1.396 210 I HN 0.065 nan 8.210 nan 0.000 0.476 211 V N 6.489 126.393 119.914 -0.018 0.000 2.348 211 V HA 0.818 4.938 4.120 0.000 0.000 0.270 211 V C 0.595 176.681 176.094 -0.015 0.000 1.037 211 V CA -0.237 62.056 62.300 -0.012 0.000 0.872 211 V CB 0.266 32.083 31.823 -0.011 0.000 1.002 211 V HN 1.059 nan 8.190 nan 0.000 0.464 212 G N 4.236 113.030 108.800 -0.010 0.000 2.406 212 G HA2 -0.082 3.878 3.960 0.000 0.000 0.680 212 G HA3 -0.082 3.878 3.960 0.000 0.000 0.680 212 G C -1.043 173.852 174.900 -0.009 0.000 1.338 212 G CA -0.989 44.104 45.100 -0.011 0.000 0.941 212 G HN 0.659 nan 8.290 nan 0.000 0.633 213 N N -0.250 118.446 118.700 -0.008 0.000 2.411 213 N HA 0.536 5.277 4.740 0.000 0.000 0.259 213 N C 1.020 176.526 175.510 -0.007 0.000 1.103 213 N CA -0.032 53.014 53.050 -0.006 0.000 0.954 213 N CB 0.612 39.096 38.487 -0.005 0.000 1.085 213 N HN 0.957 nan 8.380 nan 0.000 0.485 214 I N -0.983 119.584 120.570 -0.006 0.000 4.102 214 I HA 0.375 4.545 4.170 0.000 0.000 0.325 214 I C 0.051 176.167 176.117 -0.001 0.000 1.471 214 I CA -0.302 60.995 61.300 -0.004 0.000 1.133 214 I CB 0.061 38.057 38.000 -0.007 0.000 1.184 214 I HN 0.216 nan 8.210 nan 0.000 0.451 215 E N 2.703 122.902 120.200 -0.001 0.000 2.328 215 E HA 0.264 4.614 4.350 0.000 0.000 0.265 215 E C 1.306 177.907 176.600 0.002 0.000 1.057 215 E CA 1.011 57.412 56.400 0.000 0.000 0.916 215 E CB 0.535 30.235 29.700 0.000 0.000 0.993 215 E HN 0.646 nan 8.360 nan 0.000 0.446 216 G N 4.214 113.017 108.800 0.004 0.000 2.212 216 G HA2 -0.324 3.636 3.960 0.000 0.000 0.266 216 G HA3 -0.324 3.636 3.960 0.000 0.000 0.266 216 G C 0.344 175.251 174.900 0.012 0.000 0.978 216 G CA 0.491 45.596 45.100 0.007 0.000 0.632 216 G HN 0.467 nan 8.290 nan 0.000 0.537 217 K N 0.629 121.035 120.400 0.011 0.000 2.126 217 K HA 0.464 4.784 4.320 0.000 0.000 0.257 217 K C -0.071 176.546 176.600 0.028 0.000 1.007 217 K CA 0.031 56.327 56.287 0.016 0.000 0.928 217 K CB 0.650 33.155 32.500 0.008 0.000 1.013 217 K HN 0.075 nan 8.250 nan 0.000 0.473 218 T N 1.697 116.279 114.554 0.046 0.000 2.727 218 T HA 0.285 4.635 4.350 0.000 0.000 0.298 218 T C -0.272 174.474 174.700 0.076 0.000 0.942 218 T CA -0.522 61.631 62.100 0.089 0.000 0.997 218 T CB 0.811 69.763 68.868 0.140 0.000 0.917 218 T HN 0.590 nan 8.240 nan 0.000 0.487 219 A N 4.376 127.237 122.820 0.069 0.000 2.310 219 A HA 0.747 5.067 4.320 0.000 0.000 0.299 219 A C -0.110 177.509 177.584 0.058 0.000 1.147 219 A CA -0.698 51.361 52.037 0.036 0.000 0.818 219 A CB 0.245 19.252 19.000 0.011 0.000 1.096 219 A HN 0.881 nan 8.150 nan 0.000 0.495 220 I N 3.168 123.724 120.570 -0.025 0.000 2.411 220 I HA 0.225 4.395 4.170 0.000 0.000 0.284 220 I C -0.723 175.339 176.117 -0.091 0.000 1.012 220 I CA -0.199 61.043 61.300 -0.096 0.000 1.119 220 I CB 1.345 39.127 38.000 -0.364 0.000 1.261 220 I HN 0.495 nan 8.210 nan 0.000 0.448 221 L N 6.949 128.151 121.223 -0.035 0.000 2.319 221 L HA 0.482 4.822 4.340 0.000 0.000 0.280 221 L C -0.268 176.584 176.870 -0.030 0.000 1.099 221 L CA -0.100 54.725 54.840 -0.025 0.000 0.828 221 L CB 1.351 43.413 42.059 0.004 0.000 1.150 221 L HN 0.553 nan 8.230 nan 0.000 0.442 222 I N 3.305 123.853 120.570 -0.037 0.000 2.608 222 I HA 0.479 4.649 4.170 0.000 0.000 0.295 222 I C -1.407 174.708 176.117 -0.003 0.000 1.049 222 I CA -0.281 61.003 61.300 -0.026 0.000 1.063 222 I CB 2.012 39.979 38.000 -0.054 0.000 1.248 222 I HN 0.552 nan 8.210 nan 0.000 0.424 223 D N 3.914 124.324 120.400 0.016 0.000 2.596 223 D HA 0.181 4.821 4.640 0.000 0.000 0.262 223 D C -0.247 176.081 176.300 0.047 0.000 1.210 223 D CA -0.183 53.840 54.000 0.039 0.000 0.873 223 D CB 2.142 42.977 40.800 0.058 0.000 1.408 223 D HN 0.650 nan 8.370 nan 0.000 0.441 224 D N 0.055 120.509 120.400 0.091 0.000 2.162 224 D HA 0.024 4.664 4.640 0.000 0.000 0.205 224 D C 0.753 177.145 176.300 0.153 0.000 0.964 224 D CA 0.839 54.906 54.000 0.112 0.000 0.847 224 D CB 0.712 41.637 40.800 0.208 0.000 0.988 224 D HN 0.334 nan 8.370 nan 0.000 0.480 225 I N 0.520 121.209 120.570 0.199 0.000 2.545 225 I HA 0.335 4.505 4.170 0.000 0.000 0.292 225 I C -0.555 175.622 176.117 0.100 0.000 1.040 225 I CA -0.867 60.543 61.300 0.183 0.000 1.068 225 I CB 2.934 41.081 38.000 0.243 0.000 1.251 225 I HN -0.191 nan 8.210 nan 0.000 0.424 226 I N 5.229 125.833 120.570 0.058 0.000 2.405 226 I HA 0.167 4.337 4.170 0.000 0.000 0.280 226 I C 0.179 176.304 176.117 0.013 0.000 1.027 226 I CA -0.106 61.217 61.300 0.038 0.000 1.161 226 I CB 1.346 39.368 38.000 0.037 0.000 1.300 226 I HN 0.656 nan 8.210 nan 0.000 0.463 227 D N 3.069 123.479 120.400 0.017 0.000 2.397 227 D HA -0.062 4.578 4.640 0.000 0.000 0.262 227 D C 1.854 178.152 176.300 -0.004 0.000 1.323 227 D CA 1.489 55.490 54.000 0.001 0.000 0.999 227 D CB 0.298 41.105 40.800 0.012 0.000 0.971 227 D HN 0.471 nan 8.370 nan 0.000 0.338 228 T N -1.796 112.760 114.554 0.003 0.000 3.088 228 T HA 0.372 4.722 4.350 0.000 0.000 0.259 228 T C 1.293 175.994 174.700 0.002 0.000 1.122 228 T CA 1.337 63.437 62.100 -0.000 0.000 1.095 228 T CB -0.004 68.866 68.868 0.003 0.000 0.930 228 T HN 0.514 nan 8.240 nan 0.000 0.508 229 A N -0.114 122.712 122.820 0.009 0.000 3.153 229 A HA -0.132 4.188 4.320 0.000 0.000 0.265 229 A C 1.873 179.464 177.584 0.012 0.000 1.212 229 A CA 1.542 53.586 52.037 0.012 0.000 1.018 229 A CB -2.478 16.526 19.000 0.006 0.000 1.130 229 A HN 0.974 nan 8.150 nan 0.000 0.873 230 G N -1.137 107.670 108.800 0.013 0.000 2.433 230 G HA2 -0.051 3.909 3.960 0.000 0.000 0.216 230 G HA3 -0.051 3.909 3.960 0.000 0.000 0.216 230 G C 1.439 176.348 174.900 0.016 0.000 1.186 230 G CA 2.096 47.203 45.100 0.012 0.000 0.779 230 G HN 0.844 nan 8.290 nan 0.000 0.543 231 T N 1.300 115.866 114.554 0.021 0.000 2.635 231 T HA -0.188 4.162 4.350 0.000 0.000 0.267 231 T C 2.311 177.022 174.700 0.017 0.000 1.040 231 T CA 1.359 63.473 62.100 0.023 0.000 1.156 231 T CB -0.193 68.694 68.868 0.032 0.000 0.863 231 T HN 0.124 nan 8.240 nan 0.000 0.430 232 I N 1.592 122.174 120.570 0.020 0.000 2.202 232 I HA -0.169 4.001 4.170 0.000 0.000 0.242 232 I C 2.761 178.886 176.117 0.013 0.000 1.091 232 I CA 1.606 62.917 61.300 0.018 0.000 1.368 232 I CB -0.591 37.425 38.000 0.027 0.000 1.058 232 I HN 0.433 nan 8.210 nan 0.000 0.410 233 T N -1.761 112.800 114.554 0.011 0.000 2.777 233 T HA -0.132 4.218 4.350 0.000 0.000 0.266 233 T C 1.928 176.630 174.700 0.003 0.000 1.040 233 T CA 0.849 62.953 62.100 0.006 0.000 1.141 233 T CB -0.674 68.197 68.868 0.005 0.000 0.868 233 T HN 0.119 nan 8.240 nan 0.000 0.444 234 L N 1.996 123.222 121.223 0.005 0.000 2.017 234 L HA 0.202 4.542 4.340 0.000 0.000 0.208 234 L C 3.082 179.952 176.870 0.001 0.000 1.073 234 L CA 1.593 56.436 54.840 0.004 0.000 0.745 234 L CB -1.686 40.378 42.059 0.008 0.000 0.894 234 L HN 0.418 nan 8.230 nan 0.000 0.432 235 A N -0.727 122.094 122.820 0.001 0.000 1.883 235 A HA -0.223 4.097 4.320 0.000 0.000 0.217 235 A C 2.487 180.068 177.584 -0.006 0.000 1.186 235 A CA 2.207 54.242 52.037 -0.004 0.000 0.624 235 A CB -1.035 17.962 19.000 -0.006 0.000 0.822 235 A HN 0.452 nan 8.150 nan 0.000 0.444 236 A N 0.149 122.967 122.820 -0.004 0.000 1.892 236 A HA -0.277 4.043 4.320 0.000 0.000 0.218 236 A C 1.937 179.514 177.584 -0.011 0.000 1.188 236 A CA 1.915 53.947 52.037 -0.008 0.000 0.631 236 A CB -0.997 18.000 19.000 -0.007 0.000 0.822 236 A HN 0.758 nan 8.150 nan 0.000 0.447 237 N N -0.130 118.566 118.700 -0.008 0.000 2.120 237 N HA -0.081 4.659 4.740 0.000 0.000 0.188 237 N C 1.998 177.503 175.510 -0.007 0.000 1.024 237 N CA 0.960 54.006 53.050 -0.008 0.000 0.852 237 N CB -0.251 38.234 38.487 -0.005 0.000 1.003 237 N HN 0.514 nan 8.380 nan 0.000 0.424 238 A N 1.389 124.206 122.820 -0.005 0.000 1.933 238 A HA -0.079 4.241 4.320 0.000 0.000 0.218 238 A C 2.172 179.752 177.584 -0.007 0.000 1.175 238 A CA 0.960 52.994 52.037 -0.005 0.000 0.628 238 A CB -0.609 18.388 19.000 -0.004 0.000 0.814 238 A HN 0.155 nan 8.150 nan 0.000 0.444 239 L N -0.737 120.480 121.223 -0.009 0.000 2.005 239 L HA -0.152 4.188 4.340 0.000 0.000 0.207 239 L C 2.518 179.383 176.870 -0.009 0.000 1.072 239 L CA 1.128 55.963 54.840 -0.010 0.000 0.744 239 L CB -0.594 41.458 42.059 -0.011 0.000 0.895 239 L HN 0.228 nan 8.230 nan 0.000 0.433 240 V N 0.605 120.512 119.914 -0.012 0.000 2.469 240 V HA -0.267 3.853 4.120 0.000 0.000 0.251 240 V C 2.185 178.274 176.094 -0.009 0.000 1.064 240 V CA 2.077 64.369 62.300 -0.013 0.000 1.066 240 V CB -0.697 31.116 31.823 -0.017 0.000 0.667 240 V HN 0.648 nan 8.190 nan 0.000 0.461 241 E N -0.538 119.658 120.200 -0.007 0.000 2.403 241 E HA -0.016 4.335 4.350 0.000 0.000 0.188 241 E C 0.607 177.205 176.600 -0.004 0.000 1.056 241 E CA 0.095 56.492 56.400 -0.005 0.000 0.892 241 E CB -0.118 29.580 29.700 -0.004 0.000 1.049 241 E HN 0.563 nan 8.360 nan 0.000 0.465 242 N N 0.251 118.949 118.700 -0.004 0.000 2.238 242 N HA 0.122 4.862 4.740 0.000 0.000 0.235 242 N C 0.529 176.037 175.510 -0.003 0.000 1.209 242 N CA 0.608 53.656 53.050 -0.003 0.000 0.879 242 N CB 1.618 40.102 38.487 -0.004 0.000 1.136 242 N HN 0.418 nan 8.380 nan 0.000 0.517 243 G N 0.536 109.334 108.800 -0.003 0.000 2.201 243 G HA2 -0.234 3.726 3.960 0.000 0.000 0.212 243 G HA3 -0.234 3.726 3.960 0.000 0.000 0.212 243 G C 0.318 175.217 174.900 -0.001 0.000 0.994 243 G CA -0.062 45.037 45.100 -0.002 0.000 0.644 243 G HN 0.515 nan 8.290 nan 0.000 0.508 244 A N 0.644 123.463 122.820 -0.003 0.000 2.546 244 A HA 0.555 4.875 4.320 0.000 0.000 0.243 244 A C 1.372 178.956 177.584 -0.001 0.000 1.063 244 A CA 1.573 53.610 52.037 -0.001 0.000 0.757 244 A CB 0.369 19.366 19.000 -0.004 0.000 0.991 244 A HN 0.632 nan 8.150 nan 0.000 0.503 245 K N 1.315 121.719 120.400 0.007 0.000 2.025 245 K HA -0.117 4.203 4.320 0.000 0.000 0.207 245 K C 0.383 176.982 176.600 -0.001 0.000 1.049 245 K CA 1.832 58.124 56.287 0.009 0.000 0.933 245 K CB -0.025 32.488 32.500 0.021 0.000 0.714 245 K HN 0.924 nan 8.250 nan 0.000 0.438 246 E N -1.260 118.940 120.200 -0.000 0.000 2.401 246 E HA 0.318 4.668 4.350 0.000 0.000 0.280 246 E C -1.520 175.047 176.600 -0.055 0.000 1.039 246 E CA -1.090 55.280 56.400 -0.049 0.000 0.814 246 E CB 1.901 31.558 29.700 -0.072 0.000 1.275 246 E HN -0.155 nan 8.360 nan 0.000 0.448 247 V N 1.804 121.633 119.914 -0.141 0.000 2.487 247 V HA 0.420 4.540 4.120 0.000 0.000 0.298 247 V C -1.359 174.595 176.094 -0.234 0.000 1.028 247 V CA -0.598 61.641 62.300 -0.103 0.000 0.860 247 V CB 0.804 32.594 31.823 -0.056 0.000 0.991 247 V HN 0.597 nan 8.190 nan 0.000 0.427 248 Y N 2.061 122.393 120.300 0.054 0.000 2.567 248 Y HA 0.851 5.401 4.550 0.000 0.000 0.333 248 Y C 0.338 176.280 175.900 0.069 0.000 1.106 248 Y CA -0.621 57.548 58.100 0.117 0.000 1.157 248 Y CB 2.263 40.848 38.460 0.208 0.000 1.277 248 Y HN 0.730 nan 8.280 nan 0.000 0.490 249 A N 0.956 123.948 122.820 0.288 0.000 2.488 249 A HA 0.784 5.104 4.320 0.000 0.000 0.298 249 A C -1.264 176.446 177.584 0.210 0.000 1.044 249 A CA -0.618 51.519 52.037 0.167 0.000 0.693 249 A CB 0.384 19.449 19.000 0.109 0.000 1.272 249 A HN 1.042 nan 8.150 nan 0.000 0.402 250 C N 0.056 119.440 119.300 0.140 0.000 3.090 250 C HA 0.978 5.438 4.460 0.000 0.000 0.305 250 C C -0.213 174.821 174.990 0.073 0.000 1.292 250 C CA -0.508 58.597 59.018 0.146 0.000 1.482 250 C CB 0.484 28.372 27.740 0.245 0.000 1.897 250 C HN 2.132 nan 8.230 nan 0.000 0.469 251 C N 0.045 119.376 119.300 0.051 0.000 3.311 251 C HA 0.796 5.256 4.460 0.000 0.000 0.325 251 C C 0.947 175.910 174.990 -0.045 0.000 1.352 251 C CA 0.226 59.251 59.018 0.011 0.000 1.308 251 C CB 0.840 28.598 27.740 0.030 0.000 1.619 251 C HN 0.988 nan 8.230 nan 0.000 0.469 252 T N -0.281 114.184 114.554 -0.148 0.000 2.901 252 T HA 0.137 4.487 4.350 0.000 0.000 0.252 252 T C 0.363 174.868 174.700 -0.325 0.000 1.035 252 T CA 1.331 63.249 62.100 -0.303 0.000 1.142 252 T CB -0.325 68.202 68.868 -0.568 0.000 0.869 252 T HN 0.765 nan 8.240 nan 0.000 0.442 253 H N 2.173 121.260 119.070 0.029 0.000 2.597 253 H HA 0.282 4.838 4.556 0.000 0.000 0.303 253 H C -2.612 172.636 175.328 -0.133 0.000 1.057 253 H CA -2.913 53.086 56.048 -0.082 0.000 1.261 253 H CB 0.762 30.443 29.762 -0.135 0.000 1.397 253 H HN 0.174 nan 8.280 nan 0.000 0.461 254 P HA 0.061 nan 4.420 nan 0.000 0.241 254 P C 0.901 178.135 177.300 -0.110 0.000 1.780 254 P CA -0.217 62.863 63.100 -0.033 0.000 1.111 254 P CB 0.706 32.421 31.700 0.025 0.000 1.852 255 V N 3.851 123.678 119.914 -0.146 0.000 2.379 255 V HA -0.190 3.930 4.120 0.000 0.000 0.245 255 V C 1.511 177.553 176.094 -0.087 0.000 1.044 255 V CA 0.768 62.969 62.300 -0.165 0.000 1.036 255 V CB -1.130 30.608 31.823 -0.143 0.000 0.664 255 V HN 0.447 nan 8.190 nan 0.000 0.453 256 L N 1.785 122.973 121.223 -0.058 0.000 3.943 256 L HA -0.194 4.146 4.340 0.000 0.000 0.529 256 L C 0.455 177.298 176.870 -0.045 0.000 1.173 256 L CA 0.293 55.105 54.840 -0.048 0.000 0.737 256 L CB -1.855 40.166 42.059 -0.063 0.000 1.321 256 L HN 0.564 nan 8.230 nan 0.000 0.794 257 S N -0.616 115.063 115.700 -0.035 0.000 2.745 257 S HA 0.906 5.376 4.470 0.000 0.000 0.292 257 S C 0.999 175.586 174.600 -0.023 0.000 1.133 257 S CA -0.081 58.102 58.200 -0.029 0.000 0.998 257 S CB 2.301 65.486 63.200 -0.025 0.000 1.087 257 S HN 1.222 nan 8.310 nan 0.000 0.551 258 G N 1.645 110.432 108.800 -0.020 0.000 2.634 258 G HA2 -0.252 3.708 3.960 0.000 0.000 0.309 258 G HA3 -0.252 3.708 3.960 0.000 0.000 0.309 258 G C -1.465 173.424 174.900 -0.019 0.000 1.265 258 G CA 0.165 45.255 45.100 -0.016 0.000 0.998 258 G HN 0.856 nan 8.290 nan 0.000 0.551 259 P HA 0.283 nan 4.420 nan 0.000 0.255 259 P C 1.592 178.880 177.300 -0.019 0.000 1.301 259 P CA 1.450 64.540 63.100 -0.016 0.000 0.817 259 P CB -0.182 31.511 31.700 -0.011 0.000 1.259 260 A N 1.030 123.838 122.820 -0.021 0.000 1.870 260 A HA -0.230 4.091 4.320 0.000 0.000 0.219 260 A C 2.339 179.905 177.584 -0.029 0.000 1.224 260 A CA 2.602 54.626 52.037 -0.022 0.000 0.650 260 A CB -1.675 17.309 19.000 -0.026 0.000 0.836 260 A HN 0.101 nan 8.150 nan 0.000 0.454 261 V N -0.328 119.559 119.914 -0.044 0.000 2.250 261 V HA -0.315 3.805 4.120 0.000 0.000 0.250 261 V C 2.625 178.694 176.094 -0.042 0.000 1.060 261 V CA 2.707 64.972 62.300 -0.057 0.000 1.030 261 V CB -0.909 30.870 31.823 -0.075 0.000 0.643 261 V HN 0.664 nan 8.190 nan 0.000 0.445 262 E N 0.030 120.210 120.200 -0.032 0.000 2.058 262 E HA -0.195 4.155 4.350 0.000 0.000 0.194 262 E C 2.380 178.970 176.600 -0.017 0.000 0.997 262 E CA 1.409 57.795 56.400 -0.024 0.000 0.801 262 E CB -0.287 29.401 29.700 -0.019 0.000 0.746 262 E HN 0.491 nan 8.360 nan 0.000 0.450 263 R N -0.263 120.228 120.500 -0.015 0.000 2.105 263 R HA -0.100 4.240 4.340 0.000 0.000 0.239 263 R C 2.387 178.683 176.300 -0.007 0.000 1.135 263 R CA 1.450 57.545 56.100 -0.009 0.000 0.967 263 R CB -0.379 29.918 30.300 -0.006 0.000 0.861 263 R HN 0.275 nan 8.270 nan 0.000 0.442 264 I N 0.788 121.353 120.570 -0.009 0.000 2.406 264 I HA -0.192 3.978 4.170 0.000 0.000 0.249 264 I C 1.656 177.772 176.117 -0.003 0.000 1.122 264 I CA 0.781 62.080 61.300 -0.002 0.000 1.431 264 I CB -0.265 37.735 38.000 -0.000 0.000 1.087 264 I HN 0.111 nan 8.210 nan 0.000 0.424 265 N N 1.203 119.896 118.700 -0.011 0.000 2.223 265 N HA -0.129 4.611 4.740 0.000 0.000 0.185 265 N C 1.302 176.808 175.510 -0.007 0.000 1.016 265 N CA 1.110 54.154 53.050 -0.009 0.000 0.863 265 N CB -0.371 38.105 38.487 -0.017 0.000 0.983 265 N HN 0.416 nan 8.380 nan 0.000 0.429 266 N N 0.334 119.029 118.700 -0.008 0.000 2.353 266 N HA -0.011 4.729 4.740 0.000 0.000 0.185 266 N C 0.597 176.103 175.510 -0.007 0.000 1.098 266 N CA 0.010 53.056 53.050 -0.007 0.000 0.872 266 N CB 0.223 38.706 38.487 -0.007 0.000 0.970 266 N HN 0.213 nan 8.380 nan 0.000 0.467 267 S N 0.421 116.117 115.700 -0.007 0.000 2.626 267 S HA 0.069 4.539 4.470 0.000 0.000 0.257 267 S C 1.463 176.054 174.600 -0.015 0.000 1.288 267 S CA 0.024 58.219 58.200 -0.008 0.000 0.980 267 S CB 0.477 63.674 63.200 -0.004 0.000 0.975 267 S HN 0.300 nan 8.310 nan 0.000 0.577 268 T N -2.104 112.438 114.554 -0.020 0.000 3.129 268 T HA 0.289 4.639 4.350 0.000 0.000 0.251 268 T C 0.549 175.216 174.700 -0.055 0.000 1.117 268 T CA -0.268 61.812 62.100 -0.034 0.000 1.034 268 T CB -0.873 67.976 68.868 -0.032 0.000 0.968 268 T HN 0.530 nan 8.240 nan 0.000 0.526 269 I N 2.748 123.293 120.570 -0.041 0.000 2.578 269 I HA 0.079 4.249 4.170 0.000 0.000 0.286 269 I C 1.794 177.861 176.117 -0.083 0.000 1.126 269 I CA -0.164 61.104 61.300 -0.053 0.000 1.380 269 I CB 0.694 38.695 38.000 0.001 0.000 1.408 269 I HN 0.194 nan 8.210 nan 0.000 0.532 270 K N 5.375 125.648 120.400 -0.213 0.000 2.032 270 K HA -0.116 4.204 4.320 0.000 0.000 0.209 270 K C 0.646 177.203 176.600 -0.073 0.000 1.048 270 K CA 1.535 57.676 56.287 -0.244 0.000 0.927 270 K CB 0.244 32.386 32.500 -0.598 0.000 0.712 270 K HN 0.679 nan 8.250 nan 0.000 0.441 271 E N -0.194 120.018 120.200 0.020 0.000 2.352 271 E HA 0.202 4.553 4.350 0.000 0.000 0.280 271 E C -2.081 174.675 176.600 0.260 0.000 0.930 271 E CA -0.700 55.826 56.400 0.210 0.000 0.765 271 E CB 1.346 31.267 29.700 0.370 0.000 1.219 271 E HN 0.069 nan 8.360 nan 0.000 0.434 272 L N 4.398 125.757 121.223 0.226 0.000 2.296 272 L HA 0.518 4.858 4.340 0.000 0.000 0.286 272 L C -1.639 175.327 176.870 0.161 0.000 1.023 272 L CA -0.513 54.465 54.840 0.228 0.000 0.812 272 L CB 1.599 43.800 42.059 0.237 0.000 1.223 272 L HN 0.323 nan 8.230 nan 0.000 0.421 273 V N 6.130 126.108 119.914 0.106 0.000 2.417 273 V HA 0.731 4.851 4.120 0.000 0.000 0.291 273 V C -0.115 175.952 176.094 -0.045 0.000 1.024 273 V CA -0.311 61.918 62.300 -0.119 0.000 0.861 273 V CB 1.495 33.208 31.823 -0.183 0.000 0.985 273 V HN 0.729 nan 8.190 nan 0.000 0.436 274 V N 1.748 121.595 119.914 -0.111 0.000 3.158 274 V HA 0.947 5.067 4.120 0.000 0.000 0.311 274 V C -0.069 175.976 176.094 -0.083 0.000 1.181 274 V CA -0.299 61.991 62.300 -0.015 0.000 1.054 274 V CB 2.169 34.078 31.823 0.142 0.000 1.085 274 V HN 0.881 nan 8.190 nan 0.000 0.446 275 T N -0.624 113.906 114.554 -0.041 0.000 2.922 275 T HA 0.455 4.805 4.350 0.000 0.000 0.281 275 T C 0.293 175.001 174.700 0.014 0.000 1.005 275 T CA -0.062 62.013 62.100 -0.041 0.000 0.982 275 T CB 1.345 70.192 68.868 -0.036 0.000 1.158 275 T HN 1.174 nan 8.240 nan 0.000 0.566 276 N N 0.024 118.736 118.700 0.021 0.000 2.378 276 N HA 0.058 4.798 4.740 0.000 0.000 0.243 276 N C 1.237 176.785 175.510 0.063 0.000 1.137 276 N CA 0.083 53.159 53.050 0.045 0.000 0.862 276 N CB -0.284 38.223 38.487 0.033 0.000 1.116 276 N HN 0.645 nan 8.380 nan 0.000 0.499 277 S N -0.525 115.234 115.700 0.098 0.000 2.447 277 S HA 0.074 4.544 4.470 0.000 0.000 0.233 277 S C 0.704 175.373 174.600 0.114 0.000 1.006 277 S CA 0.144 58.439 58.200 0.158 0.000 0.957 277 S CB -0.245 63.150 63.200 0.325 0.000 0.773 277 S HN 0.356 nan 8.310 nan 0.000 0.507 278 I N 1.135 121.736 120.570 0.052 0.000 2.498 278 I HA 0.342 4.512 4.170 0.000 0.000 0.290 278 I C -0.181 175.936 176.117 -0.000 0.000 1.032 278 I CA -0.892 60.401 61.300 -0.011 0.000 1.073 278 I CB 2.085 40.010 38.000 -0.125 0.000 1.251 278 I HN -0.020 nan 8.210 nan 0.000 0.426 279 K N 4.798 125.196 120.400 -0.003 0.000 2.436 279 K HA 0.143 4.463 4.320 0.000 0.000 0.275 279 K C -0.781 175.816 176.600 -0.005 0.000 0.999 279 K CA -0.383 55.906 56.287 0.004 0.000 0.980 279 K CB 0.616 33.117 32.500 0.002 0.000 0.919 279 K HN 0.318 nan 8.250 nan 0.000 0.484 280 L N 6.214 127.437 121.223 -0.001 0.000 2.395 280 L HA 0.264 4.604 4.340 0.000 0.000 0.269 280 L C -1.803 175.042 176.870 -0.041 0.000 1.133 280 L CA -2.159 52.662 54.840 -0.031 0.000 0.812 280 L CB 0.436 42.472 42.059 -0.038 0.000 1.125 280 L HN 0.651 nan 8.230 nan 0.000 0.452 281 P HA -0.028 nan 4.420 nan 0.000 0.258 281 P C 0.292 177.563 177.300 -0.048 0.000 1.187 281 P CA 0.056 63.126 63.100 -0.050 0.000 0.767 281 P CB 0.697 32.359 31.700 -0.063 0.000 0.770 282 E N 3.048 123.231 120.200 -0.028 0.000 2.070 282 E HA -0.237 4.113 4.350 0.000 0.000 0.197 282 E C 1.511 178.093 176.600 -0.030 0.000 1.004 282 E CA 1.614 58.001 56.400 -0.022 0.000 0.805 282 E CB -0.025 29.669 29.700 -0.010 0.000 0.744 282 E HN 0.529 nan 8.360 nan 0.000 0.451 283 E N 0.439 120.621 120.200 -0.030 0.000 1.964 283 E HA -0.161 4.189 4.350 0.000 0.000 0.209 283 E C 0.159 176.734 176.600 -0.043 0.000 0.988 283 E CA 1.201 57.582 56.400 -0.032 0.000 0.875 283 E CB -0.143 29.539 29.700 -0.030 0.000 0.813 283 E HN 0.149 nan 8.360 nan 0.000 0.533 284 K N 1.691 122.059 120.400 -0.053 0.000 2.350 284 K HA 0.131 4.451 4.320 0.000 0.000 0.279 284 K C 0.019 176.562 176.600 -0.096 0.000 1.027 284 K CA 0.043 56.291 56.287 -0.065 0.000 0.969 284 K CB 0.882 33.344 32.500 -0.063 0.000 0.954 284 K HN 0.009 nan 8.250 nan 0.000 0.474 285 K N 3.801 124.146 120.400 -0.092 0.000 2.182 285 K HA 0.306 4.626 4.320 0.000 0.000 0.262 285 K C -0.728 175.787 176.600 -0.143 0.000 0.957 285 K CA -0.564 55.649 56.287 -0.123 0.000 0.842 285 K CB 0.824 33.278 32.500 -0.077 0.000 1.099 285 K HN 0.511 nan 8.250 nan 0.000 0.438 286 I N 4.280 124.708 120.570 -0.237 0.000 2.342 286 I HA 0.069 4.239 4.170 0.000 0.000 0.291 286 I C 1.057 177.132 176.117 -0.070 0.000 1.010 286 I CA -0.345 60.835 61.300 -0.200 0.000 1.308 286 I CB 1.557 39.327 38.000 -0.383 0.000 1.400 286 I HN 0.803 nan 8.210 nan 0.000 0.488 287 E N 4.802 124.996 120.200 -0.011 0.000 2.006 287 E HA -0.096 4.254 4.350 0.000 0.000 0.192 287 E C 0.198 176.850 176.600 0.087 0.000 0.993 287 E CA 1.164 57.583 56.400 0.031 0.000 0.808 287 E CB 0.126 29.837 29.700 0.018 0.000 0.764 287 E HN 0.458 nan 8.360 nan 0.000 0.449 288 R N 0.519 121.079 120.500 0.100 0.000 2.391 288 R HA 0.320 4.660 4.340 0.000 0.000 0.310 288 R C -0.973 175.468 176.300 0.235 0.000 1.174 288 R CA -0.132 56.050 56.100 0.136 0.000 1.118 288 R CB 0.067 30.422 30.300 0.092 0.000 1.134 288 R HN 0.052 nan 8.270 nan 0.000 0.524 289 F N 0.846 120.808 119.950 0.021 0.000 2.631 289 F HA 0.637 5.164 4.527 0.000 0.000 0.308 289 F C -1.583 174.201 175.800 -0.026 0.000 1.097 289 F CA -1.142 56.860 58.000 0.003 0.000 0.952 289 F CB 1.837 40.833 39.000 -0.008 0.000 1.307 289 F HN 0.045 nan 8.300 nan 0.000 0.450 290 K N 3.695 123.549 120.400 -0.909 0.000 2.507 290 K HA 0.353 4.674 4.320 0.000 0.000 0.251 290 K C -1.978 173.867 176.600 -1.259 0.000 0.943 290 K CA -0.417 55.291 56.287 -0.965 0.000 0.794 290 K CB 1.887 33.999 32.500 -0.647 0.000 1.188 290 K HN 0.810 nan 8.250 nan 0.000 0.428 291 Q N 5.218 124.387 119.800 -1.052 0.000 2.333 291 Q HA 0.459 4.799 4.340 0.000 0.000 0.265 291 Q C -1.057 174.734 176.000 -0.349 0.000 0.989 291 Q CA -0.751 54.688 55.803 -0.606 0.000 0.842 291 Q CB 0.949 29.519 28.738 -0.280 0.000 1.262 291 Q HN 0.669 nan 8.270 nan 0.000 0.451 292 L N 1.632 122.686 121.223 -0.282 0.000 2.343 292 L HA 0.496 4.836 4.340 0.000 0.000 0.275 292 L C 0.135 176.945 176.870 -0.100 0.000 1.056 292 L CA -0.677 54.046 54.840 -0.194 0.000 0.804 292 L CB 1.823 43.760 42.059 -0.204 0.000 1.203 292 L HN 0.489 nan 8.230 nan 0.000 0.440 293 S N 0.288 115.948 115.700 -0.065 0.000 2.480 293 S HA 0.327 4.797 4.470 0.000 0.000 0.286 293 S C 0.623 175.216 174.600 -0.012 0.000 1.180 293 S CA -0.856 57.327 58.200 -0.029 0.000 1.075 293 S CB 1.417 64.605 63.200 -0.020 0.000 0.996 293 S HN 0.442 nan 8.310 nan 0.000 0.487 294 V N 3.748 123.667 119.914 0.008 0.000 3.647 294 V HA 0.342 4.462 4.120 0.000 0.000 0.279 294 V C 1.971 178.083 176.094 0.029 0.000 1.314 294 V CA 0.746 63.060 62.300 0.025 0.000 1.125 294 V CB -0.946 30.906 31.823 0.049 0.000 0.907 294 V HN 0.828 nan 8.190 nan 0.000 0.434 295 G N 1.793 110.605 108.800 0.019 0.000 2.529 295 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 295 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 295 G C -0.084 174.824 174.900 0.013 0.000 1.177 295 G CA 1.595 46.705 45.100 0.016 0.000 0.773 295 G HN 0.592 nan 8.290 nan 0.000 0.573 296 P HA -0.044 nan 4.420 nan 0.000 0.217 296 P C 2.022 179.333 177.300 0.018 0.000 1.150 296 P CA 0.494 63.599 63.100 0.009 0.000 0.832 296 P CB -0.081 31.623 31.700 0.006 0.000 0.787 297 L N -0.718 120.522 121.223 0.027 0.000 1.989 297 L HA -0.163 4.177 4.340 0.000 0.000 0.211 297 L C 2.137 179.036 176.870 0.049 0.000 1.071 297 L CA 1.928 56.793 54.840 0.043 0.000 0.749 297 L CB -1.430 40.659 42.059 0.050 0.000 0.890 297 L HN -0.120 nan 8.230 nan 0.000 0.431 298 L N -0.725 120.527 121.223 0.048 0.000 2.056 298 L HA -0.144 4.196 4.340 0.000 0.000 0.207 298 L C 2.691 179.573 176.870 0.020 0.000 1.078 298 L CA 1.111 55.982 54.840 0.051 0.000 0.749 298 L CB -1.033 41.063 42.059 0.062 0.000 0.901 298 L HN 0.375 nan 8.230 nan 0.000 0.433 299 A N 0.106 122.928 122.820 0.003 0.000 1.908 299 A HA -0.275 4.045 4.320 0.000 0.000 0.218 299 A C 2.219 179.785 177.584 -0.031 0.000 1.181 299 A CA 2.094 54.114 52.037 -0.028 0.000 0.627 299 A CB -0.494 18.490 19.000 -0.026 0.000 0.818 299 A HN 0.396 nan 8.150 nan 0.000 0.445 300 E N 0.174 120.372 120.200 -0.005 0.000 2.106 300 E HA -0.020 4.330 4.350 0.000 0.000 0.192 300 E C 1.978 178.585 176.600 0.011 0.000 0.984 300 E CA 1.520 57.922 56.400 0.003 0.000 0.806 300 E CB -0.475 29.239 29.700 0.022 0.000 0.750 300 E HN 0.463 nan 8.360 nan 0.000 0.458 301 A N 0.480 123.317 122.820 0.028 0.000 1.930 301 A HA -0.084 4.236 4.320 0.000 0.000 0.217 301 A C 2.345 179.950 177.584 0.035 0.000 1.175 301 A CA 1.287 53.354 52.037 0.050 0.000 0.627 301 A CB -0.628 18.425 19.000 0.088 0.000 0.815 301 A HN 0.340 nan 8.150 nan 0.000 0.443 302 I N -0.365 120.195 120.570 -0.017 0.000 2.163 302 I HA -0.284 3.886 4.170 0.000 0.000 0.243 302 I C 2.347 178.390 176.117 -0.124 0.000 1.085 302 I CA 1.486 62.708 61.300 -0.132 0.000 1.347 302 I CB -0.369 37.463 38.000 -0.280 0.000 1.044 302 I HN 0.310 nan 8.210 nan 0.000 0.408 303 I N 0.453 120.972 120.570 -0.084 0.000 2.163 303 I HA -0.313 3.857 4.170 0.000 0.000 0.243 303 I C 2.738 178.873 176.117 0.030 0.000 1.085 303 I CA 1.547 62.828 61.300 -0.031 0.000 1.347 303 I CB -0.384 37.596 38.000 -0.032 0.000 1.044 303 I HN 0.161 nan 8.210 nan 0.000 0.408 304 R N -0.075 120.436 120.500 0.019 0.000 2.120 304 R HA -0.106 4.234 4.340 0.000 0.000 0.234 304 R C 2.254 178.583 176.300 0.049 0.000 1.123 304 R CA 1.079 57.191 56.100 0.021 0.000 0.975 304 R CB -0.425 29.879 30.300 0.006 0.000 0.866 304 R HN 0.245 nan 8.270 nan 0.000 0.446 305 V N 0.031 119.997 119.914 0.086 0.000 2.307 305 V HA -0.245 3.875 4.120 0.000 0.000 0.245 305 V C 2.162 178.353 176.094 0.162 0.000 1.045 305 V CA 2.117 64.496 62.300 0.132 0.000 1.024 305 V CB -0.548 31.395 31.823 0.200 0.000 0.651 305 V HN 0.359 nan 8.190 nan 0.000 0.449 306 H N 0.585 119.720 119.070 0.107 0.000 2.353 306 H HA -0.121 4.436 4.556 0.000 0.000 0.300 306 H C 2.081 177.447 175.328 0.065 0.000 1.090 306 H CA 2.078 58.202 56.048 0.128 0.000 1.327 306 H CB 0.118 29.918 29.762 0.063 0.000 1.383 306 H HN 0.489 nan 8.280 nan 0.000 0.508 307 E N 0.035 120.247 120.200 0.019 0.000 2.479 307 E HA 0.000 4.350 4.350 0.000 0.000 0.193 307 E C -0.237 176.335 176.600 -0.045 0.000 1.049 307 E CA 0.152 56.526 56.400 -0.044 0.000 0.870 307 E CB 0.406 30.119 29.700 0.021 0.000 0.944 307 E HN 0.501 nan 8.360 nan 0.000 0.492 308 Q N 0.321 120.105 119.800 -0.026 0.000 2.468 308 Q HA -0.242 4.098 4.340 0.000 0.000 0.289 308 Q C -0.416 175.572 176.000 -0.020 0.000 1.299 308 Q CA 0.425 56.217 55.803 -0.019 0.000 0.838 308 Q CB -1.603 27.116 28.738 -0.032 0.000 1.195 308 Q HN 0.398 nan 8.270 nan 0.000 0.456 309 Q N 0.039 119.827 119.800 -0.020 0.000 2.173 309 Q HA 0.514 4.854 4.340 0.000 0.000 0.186 309 Q C 0.232 176.213 176.000 -0.032 0.000 1.018 309 Q CA -0.395 55.385 55.803 -0.038 0.000 1.064 309 Q CB 0.828 29.535 28.738 -0.052 0.000 1.130 309 Q HN 0.190 nan 8.270 nan 0.000 0.553 310 S N -0.356 115.314 115.700 -0.049 0.000 2.465 310 S HA 0.141 4.611 4.470 0.000 0.000 0.279 310 S C 0.581 175.149 174.600 -0.055 0.000 1.201 310 S CA -0.596 57.580 58.200 -0.040 0.000 1.053 310 S CB 0.526 63.708 63.200 -0.030 0.000 0.953 310 S HN 0.447 nan 8.310 nan 0.000 0.488 311 V N 5.173 125.040 119.914 -0.078 0.000 2.649 311 V HA -0.064 4.056 4.120 0.000 0.000 0.248 311 V C 2.594 178.392 176.094 -0.494 0.000 1.054 311 V CA 1.742 63.958 62.300 -0.139 0.000 1.073 311 V CB -0.812 31.002 31.823 -0.014 0.000 0.699 311 V HN 1.018 nan 8.190 nan 0.000 0.463 312 S N -0.328 115.048 115.700 -0.541 0.000 2.500 312 S HA -0.249 4.221 4.470 0.000 0.000 0.239 312 S C 1.856 175.984 174.600 -0.788 0.000 0.989 312 S CA 1.241 58.791 58.200 -1.085 0.000 0.951 312 S CB -0.843 62.193 63.200 -0.274 0.000 0.759 312 S HN 0.687 nan 8.310 nan 0.000 0.523 313 Y N 1.623 121.635 120.300 -0.480 0.000 2.403 313 Y HA 0.083 4.633 4.550 0.000 0.000 0.291 313 Y C 1.608 177.330 175.900 -0.296 0.000 1.143 313 Y CA 0.694 58.624 58.100 -0.282 0.000 1.257 313 Y CB -0.280 38.075 38.460 -0.174 0.000 0.984 313 Y HN 0.230 nan 8.280 nan 0.000 0.550 314 L N -0.594 120.358 121.223 -0.451 0.000 2.465 314 L HA -0.108 4.232 4.340 0.000 0.000 0.224 314 L C 1.263 178.071 176.870 -0.104 0.000 1.145 314 L CA 1.258 55.924 54.840 -0.290 0.000 0.834 314 L CB -1.243 40.738 42.059 -0.130 0.000 0.944 314 L HN 0.234 nan 8.230 nan 0.000 0.451 315 F N -1.980 117.901 119.950 -0.116 0.000 2.714 315 F HA 0.268 4.795 4.527 0.000 0.000 0.294 315 F C 1.197 176.919 175.800 -0.130 0.000 1.120 315 F CA -0.398 57.540 58.000 -0.104 0.000 1.398 315 F CB -0.894 38.065 39.000 -0.070 0.000 1.120 315 F HN 0.065 nan 8.300 nan 0.000 0.589 316 S N 0.000 115.652 115.700 -0.080 0.000 2.498 316 S HA 0.000 4.470 4.470 0.000 0.000 0.327 316 S CA 0.000 58.120 58.200 -0.133 0.000 1.107 316 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517