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 2z3d_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SGVTFQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.623 174.600 0.038 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 G N 0.379 109.220 108.800 0.068 0.000 2.690 2 G HA2 0.195 4.161 3.960 0.009 0.000 0.686 2 G HA3 0.195 4.161 3.960 0.009 0.000 0.686 2 G C -1.284 173.727 174.900 0.184 0.000 1.277 2 G CA -0.140 45.017 45.100 0.096 0.000 0.799 2 G HN 1.483 nan 8.290 nan 0.000 0.613 3 F N 1.858 121.794 119.950 -0.022 0.000 2.653 3 F HA 0.732 5.264 4.527 0.008 0.000 0.327 3 F C -0.055 175.752 175.800 0.012 0.000 1.195 3 F CA -0.889 57.079 58.000 -0.053 0.000 0.993 3 F CB 1.463 40.382 39.000 -0.135 0.000 1.259 3 F HN 0.610 nan 8.300 nan 0.000 0.478 4 R N 4.072 124.359 120.500 -0.356 0.000 2.750 4 R HA 0.382 4.727 4.340 0.009 0.000 0.281 4 R C -0.817 175.459 176.300 -0.039 0.000 0.972 4 R CA -1.160 54.874 56.100 -0.109 0.000 0.912 4 R CB 2.381 32.641 30.300 -0.066 0.000 1.187 4 R HN 0.541 nan 8.270 nan 0.000 0.464 5 K N 2.824 123.309 120.400 0.143 0.000 2.395 5 K HA 0.039 4.364 4.320 0.009 0.000 0.283 5 K C 0.126 176.672 176.600 -0.089 0.000 1.068 5 K CA 0.518 56.800 56.287 -0.009 0.000 1.039 5 K CB 0.364 32.773 32.500 -0.152 0.000 0.924 5 K HN 0.449 nan 8.250 nan 0.000 0.468 6 M N 2.266 121.783 119.600 -0.138 0.000 2.311 6 M HA 0.345 4.830 4.480 0.009 0.000 0.325 6 M C -0.958 175.192 176.300 -0.250 0.000 1.061 6 M CA -0.451 54.743 55.300 -0.177 0.000 0.957 6 M CB 1.807 34.286 32.600 -0.203 0.000 1.646 6 M HN 0.647 nan 8.290 nan 0.000 0.434 7 A N 3.493 126.187 122.820 -0.210 0.000 2.282 7 A HA 0.741 5.066 4.320 0.009 0.000 0.319 7 A C -0.978 176.455 177.584 -0.252 0.000 1.121 7 A CA -0.542 51.358 52.037 -0.228 0.000 0.836 7 A CB 0.476 19.405 19.000 -0.118 0.000 1.146 7 A HN 0.762 nan 8.150 nan 0.000 0.494 8 F N 0.865 120.734 119.950 -0.135 0.000 2.496 8 F HA 0.332 4.865 4.527 0.009 0.000 0.344 8 F C -1.607 174.241 175.800 0.079 0.000 1.155 8 F CA -1.232 56.750 58.000 -0.030 0.000 1.302 8 F CB 0.114 39.085 39.000 -0.049 0.000 1.159 8 F HN 0.296 nan 8.300 nan 0.000 0.595 9 P HA 0.030 nan 4.420 nan 0.000 0.267 9 P C 0.065 177.544 177.300 0.299 0.000 1.205 9 P CA 0.109 63.347 63.100 0.230 0.000 0.765 9 P CB 0.668 32.471 31.700 0.172 0.000 0.828 10 S N 1.071 116.915 115.700 0.240 0.000 2.556 10 S HA 0.081 4.557 4.470 0.009 0.000 0.216 10 S C 1.960 176.591 174.600 0.052 0.000 0.970 10 S CA 0.381 58.715 58.200 0.223 0.000 0.912 10 S CB -0.705 62.638 63.200 0.237 0.000 0.790 10 S HN 0.466 nan 8.310 nan 0.000 0.504 11 G N 2.401 111.236 108.800 0.059 0.000 2.422 11 G HA2 -0.160 3.805 3.960 0.009 0.000 0.218 11 G HA3 -0.160 3.805 3.960 0.009 0.000 0.218 11 G C 1.487 176.380 174.900 -0.013 0.000 1.146 11 G CA 0.649 45.764 45.100 0.025 0.000 0.769 11 G HN 0.540 nan 8.290 nan 0.000 0.547 12 K N -0.215 120.166 120.400 -0.031 0.000 2.097 12 K HA -0.026 4.299 4.320 0.009 0.000 0.206 12 K C 2.540 179.079 176.600 -0.103 0.000 1.049 12 K CA 1.120 57.371 56.287 -0.061 0.000 0.933 12 K CB -0.160 32.300 32.500 -0.067 0.000 0.717 12 K HN 0.247 nan 8.250 nan 0.000 0.442 13 V N 1.289 121.071 119.914 -0.219 0.000 2.591 13 V HA -0.166 3.960 4.120 0.009 0.000 0.249 13 V C 1.805 177.845 176.094 -0.091 0.000 1.053 13 V CA 1.521 63.681 62.300 -0.233 0.000 1.068 13 V CB -0.356 31.058 31.823 -0.682 0.000 0.689 13 V HN 0.297 nan 8.190 nan 0.000 0.462 14 E N 0.815 120.979 120.200 -0.060 0.000 2.118 14 E HA -0.160 4.195 4.350 0.009 0.000 0.195 14 E C 2.143 178.754 176.600 0.019 0.000 0.992 14 E CA 1.255 57.654 56.400 -0.002 0.000 0.804 14 E CB -0.383 29.329 29.700 0.020 0.000 0.741 14 E HN 0.629 nan 8.360 nan 0.000 0.458 15 G N -0.619 108.185 108.800 0.007 0.000 2.956 15 G HA2 -0.114 3.851 3.960 0.009 0.000 0.207 15 G HA3 -0.114 3.851 3.960 0.009 0.000 0.207 15 G C 0.986 175.895 174.900 0.014 0.000 1.162 15 G CA 0.092 45.200 45.100 0.015 0.000 0.796 15 G HN 0.264 nan 8.290 nan 0.000 0.527 16 C N -0.003 119.313 119.300 0.027 0.000 3.403 16 C HA 0.411 4.877 4.460 0.009 0.000 0.317 16 C C 0.627 175.687 174.990 0.116 0.000 1.346 16 C CA -0.674 58.369 59.018 0.042 0.000 1.743 16 C CB -0.360 27.373 27.740 -0.011 0.000 2.308 16 C HN 0.271 nan 8.230 nan 0.000 0.675 17 M N 2.513 122.165 119.600 0.087 0.000 2.162 17 M HA 0.413 4.898 4.480 0.009 0.000 0.356 17 M C 0.001 176.355 176.300 0.089 0.000 1.303 17 M CA 0.425 55.764 55.300 0.066 0.000 1.116 17 M CB 0.177 32.799 32.600 0.036 0.000 1.632 17 M HN 0.229 nan 8.290 nan 0.000 0.469 18 V N 1.497 121.439 119.914 0.047 0.000 3.156 18 V HA 0.695 4.821 4.120 0.009 0.000 0.311 18 V C -0.921 175.154 176.094 -0.030 0.000 1.208 18 V CA -1.026 61.273 62.300 -0.002 0.000 1.063 18 V CB 2.092 33.867 31.823 -0.081 0.000 1.098 18 V HN 0.853 nan 8.190 nan 0.000 0.452 19 Q N 0.235 120.006 119.800 -0.049 0.000 2.312 19 Q HA 0.761 5.106 4.340 0.009 0.000 0.263 19 Q C -1.854 174.112 176.000 -0.057 0.000 0.995 19 Q CA -0.662 55.118 55.803 -0.038 0.000 0.853 19 Q CB 2.196 30.923 28.738 -0.018 0.000 1.300 19 Q HN 0.797 nan 8.270 nan 0.000 0.448 20 V N 3.037 122.924 119.914 -0.044 0.000 2.531 20 V HA 0.490 4.615 4.120 0.009 0.000 0.301 20 V C -0.739 175.357 176.094 0.003 0.000 1.034 20 V CA -0.633 61.649 62.300 -0.029 0.000 0.865 20 V CB 1.984 33.777 31.823 -0.051 0.000 0.995 20 V HN 0.872 nan 8.190 nan 0.000 0.424 21 T N 3.178 117.745 114.554 0.022 0.000 2.824 21 T HA 0.452 4.807 4.350 0.009 0.000 0.282 21 T C -0.808 173.894 174.700 0.004 0.000 0.993 21 T CA -0.380 61.727 62.100 0.012 0.000 0.967 21 T CB 1.464 70.329 68.868 -0.005 0.000 0.960 21 T HN 0.752 nan 8.240 nan 0.000 0.441 22 C N 3.583 122.864 119.300 -0.031 0.000 2.381 22 C HA 0.761 5.226 4.460 0.009 0.000 0.328 22 C C 1.410 176.330 174.990 -0.117 0.000 1.190 22 C CA 0.976 59.903 59.018 -0.151 0.000 1.369 22 C CB -0.747 26.868 27.740 -0.208 0.000 2.029 22 C HN 1.259 nan 8.230 nan 0.000 0.448 23 G N 5.296 114.016 108.800 -0.133 0.000 2.602 23 G HA2 -0.342 3.623 3.960 0.009 0.000 0.310 23 G HA3 -0.342 3.623 3.960 0.009 0.000 0.310 23 G C 0.970 175.840 174.900 -0.050 0.000 1.183 23 G CA 1.525 46.572 45.100 -0.088 0.000 0.979 23 G HN 1.657 nan 8.290 nan 0.000 0.545 24 T N -2.211 112.324 114.554 -0.032 0.000 3.023 24 T HA 0.451 4.806 4.350 0.009 0.000 0.253 24 T C 0.902 175.604 174.700 0.003 0.000 1.038 24 T CA 1.360 63.452 62.100 -0.013 0.000 0.962 24 T CB 0.287 69.150 68.868 -0.008 0.000 1.018 24 T HN 0.752 nan 8.240 nan 0.000 0.521 25 T N 3.134 117.691 114.554 0.005 0.000 2.780 25 T HA 0.494 4.849 4.350 0.009 0.000 0.294 25 T C -0.431 174.283 174.700 0.023 0.000 0.949 25 T CA -0.170 61.946 62.100 0.027 0.000 1.074 25 T CB 1.227 70.124 68.868 0.049 0.000 0.910 25 T HN 0.178 nan 8.240 nan 0.000 0.501 26 T N 4.798 119.371 114.554 0.032 0.000 2.824 26 T HA 0.694 5.049 4.350 0.009 0.000 0.282 26 T C -0.602 174.115 174.700 0.028 0.000 0.993 26 T CA -0.699 61.416 62.100 0.026 0.000 0.967 26 T CB 0.811 69.696 68.868 0.027 0.000 0.960 26 T HN 0.498 nan 8.240 nan 0.000 0.441 27 L N 0.953 122.177 121.223 0.001 0.000 2.656 27 L HA 0.736 5.081 4.340 0.009 0.000 0.252 27 L C -0.878 175.962 176.870 -0.050 0.000 1.129 27 L CA -1.165 53.660 54.840 -0.024 0.000 0.962 27 L CB 0.693 42.717 42.059 -0.058 0.000 1.565 27 L HN 0.281 nan 8.230 nan 0.000 0.389 28 N N -0.350 118.300 118.700 -0.083 0.000 2.487 28 N HA 0.720 5.465 4.740 0.009 0.000 0.292 28 N C -0.609 174.836 175.510 -0.107 0.000 1.108 28 N CA 0.069 53.069 53.050 -0.082 0.000 0.956 28 N CB 1.927 40.359 38.487 -0.091 0.000 1.176 28 N HN 1.002 nan 8.380 nan 0.000 0.484 29 G N 0.032 108.781 108.800 -0.084 0.000 2.574 29 G HA2 0.536 4.501 3.960 0.009 0.000 0.299 29 G HA3 0.536 4.501 3.960 0.009 0.000 0.299 29 G C -1.503 173.368 174.900 -0.048 0.000 1.298 29 G CA -0.466 44.580 45.100 -0.089 0.000 0.952 29 G HN 0.393 nan 8.290 nan 0.000 0.477 30 L N 0.806 122.008 121.223 -0.034 0.000 2.287 30 L HA 0.707 5.052 4.340 0.009 0.000 0.287 30 L C -1.294 175.659 176.870 0.138 0.000 1.022 30 L CA -0.928 53.891 54.840 -0.035 0.000 0.814 30 L CB 1.117 43.019 42.059 -0.262 0.000 1.217 30 L HN 0.554 nan 8.230 nan 0.000 0.420 31 W N 8.022 129.272 121.300 -0.083 0.000 2.288 31 W HA 0.592 5.257 4.660 0.008 0.000 0.325 31 W C -1.855 174.628 176.519 -0.060 0.000 1.019 31 W CA -1.295 56.019 57.345 -0.051 0.000 1.403 31 W CB 0.572 30.003 29.460 -0.049 0.000 1.226 31 W HN 0.363 nan 8.180 nan 0.000 0.391 32 L N 7.601 128.854 121.223 0.050 0.000 2.362 32 L HA 0.336 4.682 4.340 0.009 0.000 0.275 32 L C 0.736 177.577 176.870 -0.048 0.000 0.998 32 L CA -0.896 53.849 54.840 -0.158 0.000 0.820 32 L CB 1.660 43.513 42.059 -0.344 0.000 1.270 32 L HN 0.401 nan 8.230 nan 0.000 0.415 33 D N 1.746 122.070 120.400 -0.126 0.000 3.584 33 D HA -0.294 4.351 4.640 0.009 0.000 0.153 33 D C 0.384 176.711 176.300 0.045 0.000 0.949 33 D CA 2.182 56.154 54.000 -0.046 0.000 1.011 33 D CB -0.241 40.596 40.800 0.061 0.000 0.476 33 D HN 0.973 nan 8.370 nan 0.000 0.460 34 D N 0.491 120.967 120.400 0.126 0.000 2.395 34 D HA 0.114 4.759 4.640 0.009 0.000 0.226 34 D C -0.196 176.201 176.300 0.161 0.000 1.146 34 D CA 0.104 54.222 54.000 0.197 0.000 0.830 34 D CB -0.135 40.735 40.800 0.117 0.000 0.958 34 D HN 0.122 nan 8.370 nan 0.000 0.501 35 T N -0.614 114.041 114.554 0.169 0.000 2.887 35 T HA 0.540 4.896 4.350 0.009 0.000 0.288 35 T C -0.549 174.184 174.700 0.054 0.000 1.021 35 T CA -0.702 61.389 62.100 -0.015 0.000 1.000 35 T CB 2.540 71.299 68.868 -0.182 0.000 1.034 35 T HN -0.150 nan 8.240 nan 0.000 0.467 36 V N 3.006 122.813 119.914 -0.178 0.000 2.444 36 V HA 0.402 4.527 4.120 0.009 0.000 0.294 36 V C -1.288 174.608 176.094 -0.330 0.000 1.022 36 V CA -0.946 61.276 62.300 -0.129 0.000 0.850 36 V CB 0.885 32.602 31.823 -0.176 0.000 0.992 36 V HN 0.825 nan 8.190 nan 0.000 0.426 37 Y N 3.956 124.181 120.300 -0.125 0.000 2.308 37 Y HA 0.644 5.199 4.550 0.009 0.000 0.329 37 Y C 0.634 176.402 175.900 -0.219 0.000 1.111 37 Y CA -0.408 57.582 58.100 -0.182 0.000 1.179 37 Y CB 1.476 39.800 38.460 -0.226 0.000 1.201 37 Y HN 0.854 nan 8.280 nan 0.000 0.483 38 C N 1.291 120.517 119.300 -0.123 0.000 3.321 38 C HA 0.628 5.094 4.460 0.009 0.000 0.329 38 C C -3.070 171.757 174.990 -0.273 0.000 1.394 38 C CA -2.844 56.050 59.018 -0.207 0.000 1.291 38 C CB 1.578 29.197 27.740 -0.201 0.000 1.606 38 C HN 0.502 nan 8.230 nan 0.000 0.463 39 P HA 0.205 nan 4.420 nan 0.000 0.264 39 P C 0.794 177.852 177.300 -0.403 0.000 1.193 39 P CA 0.153 62.901 63.100 -0.586 0.000 0.763 39 P CB 0.428 31.443 31.700 -1.142 0.000 0.810 40 R N 4.401 124.759 120.500 -0.236 0.000 2.193 40 R HA -0.183 4.162 4.340 0.009 0.000 0.229 40 R C 1.645 177.967 176.300 0.037 0.000 1.110 40 R CA 1.407 57.431 56.100 -0.127 0.000 0.988 40 R CB -1.058 29.109 30.300 -0.223 0.000 0.871 40 R HN 0.624 nan 8.270 nan 0.000 0.458 41 H N 0.166 119.307 119.070 0.119 0.000 2.567 41 H HA 0.041 4.602 4.556 0.009 0.000 0.276 41 H C 1.591 177.005 175.328 0.143 0.000 1.016 41 H CA 0.651 56.861 56.048 0.271 0.000 1.186 41 H CB 0.040 29.965 29.762 0.272 0.000 1.351 41 H HN 0.150 nan 8.280 nan 0.000 0.605 42 V N 2.562 122.473 119.914 -0.006 0.000 2.594 42 V HA -0.211 3.914 4.120 0.009 0.000 0.253 42 V C 2.390 178.547 176.094 0.104 0.000 1.069 42 V CA 1.600 63.928 62.300 0.048 0.000 1.082 42 V CB -0.620 31.205 31.823 0.003 0.000 0.680 42 V HN 0.668 nan 8.190 nan 0.000 0.469 43 I N -2.149 118.512 120.570 0.152 0.000 3.564 43 I HA 0.111 4.286 4.170 0.009 0.000 0.294 43 I C 0.684 176.840 176.117 0.065 0.000 1.289 43 I CA -0.123 61.232 61.300 0.091 0.000 1.325 43 I CB -0.884 37.193 38.000 0.129 0.000 1.039 43 I HN 0.190 nan 8.210 nan 0.000 0.474 44 C N 2.142 121.513 119.300 0.117 0.000 2.370 44 C HA 0.576 5.041 4.460 0.009 0.000 0.354 44 C C 1.162 176.176 174.990 0.040 0.000 1.218 44 C CA -0.290 58.765 59.018 0.062 0.000 2.154 44 C CB 1.218 29.018 27.740 0.100 0.000 2.391 44 C HN 0.580 nan 8.230 nan 0.000 0.540 45 T N -0.308 114.247 114.554 0.001 0.000 2.912 45 T HA 0.529 4.884 4.350 0.009 0.000 0.280 45 T C 1.144 175.841 174.700 -0.004 0.000 0.989 45 T CA 0.014 62.113 62.100 -0.001 0.000 0.995 45 T CB 1.203 70.062 68.868 -0.015 0.000 1.077 45 T HN 0.807 nan 8.240 nan 0.000 0.531 46 A N 1.147 123.965 122.820 -0.002 0.000 1.940 46 A HA -0.206 4.119 4.320 0.009 0.000 0.221 46 A C 2.287 179.861 177.584 -0.015 0.000 1.190 46 A CA 2.057 54.090 52.037 -0.007 0.000 0.647 46 A CB -0.957 18.042 19.000 -0.002 0.000 0.821 46 A HN 0.977 nan 8.150 nan 0.000 0.457 47 E N -0.476 119.712 120.200 -0.019 0.000 2.152 47 E HA -0.164 4.191 4.350 0.009 0.000 0.192 47 E C 0.877 177.454 176.600 -0.037 0.000 0.983 47 E CA 1.158 57.543 56.400 -0.025 0.000 0.818 47 E CB -0.579 29.107 29.700 -0.023 0.000 0.758 47 E HN 0.606 nan 8.360 nan 0.000 0.467 48 D N 0.605 120.976 120.400 -0.048 0.000 2.183 48 D HA -0.047 4.598 4.640 0.009 0.000 0.203 48 D C 1.863 178.113 176.300 -0.084 0.000 0.969 48 D CA 0.672 54.625 54.000 -0.079 0.000 0.842 48 D CB 0.032 40.769 40.800 -0.105 0.000 0.957 48 D HN 0.112 nan 8.370 nan 0.000 0.484 49 M N 0.563 120.132 119.600 -0.050 0.000 2.195 49 M HA -0.133 4.353 4.480 0.009 0.000 0.260 49 M C 2.292 178.576 176.300 -0.027 0.000 1.066 49 M CA 0.832 56.114 55.300 -0.031 0.000 1.089 49 M CB -0.980 31.604 32.600 -0.027 0.000 1.377 49 M HN 0.080 nan 8.290 nan 0.000 0.411 50 L N -1.206 119.999 121.223 -0.030 0.000 2.083 50 L HA -0.143 4.203 4.340 0.009 0.000 0.209 50 L C 0.978 177.833 176.870 -0.024 0.000 1.083 50 L CA 1.058 55.885 54.840 -0.022 0.000 0.752 50 L CB -0.473 41.574 42.059 -0.020 0.000 0.899 50 L HN 0.412 nan 8.230 nan 0.000 0.433 51 N N -0.440 118.235 118.700 -0.041 0.000 2.785 51 N HA 0.187 4.932 4.740 0.009 0.000 0.224 51 N C -2.726 172.734 175.510 -0.084 0.000 1.448 51 N CA -0.873 52.151 53.050 -0.044 0.000 0.748 51 N CB 1.160 39.627 38.487 -0.033 0.000 1.385 51 N HN -0.112 nan 8.380 nan 0.000 0.538 52 P HA 0.202 nan 4.420 nan 0.000 0.288 52 P C -1.356 175.784 177.300 -0.267 0.000 1.267 52 P CA -0.398 62.524 63.100 -0.296 0.000 0.815 52 P CB 1.146 32.501 31.700 -0.574 0.000 0.989 53 N N 2.241 120.798 118.700 -0.239 0.000 2.511 53 N HA 0.122 4.867 4.740 0.009 0.000 0.249 53 N C 0.167 175.603 175.510 -0.123 0.000 0.971 53 N CA -0.323 52.658 53.050 -0.114 0.000 0.938 53 N CB 0.566 39.026 38.487 -0.044 0.000 1.131 53 N HN 0.270 nan 8.380 nan 0.000 0.505 54 Y N 1.653 121.974 120.300 0.034 0.000 2.337 54 Y HA -0.082 4.473 4.550 0.008 0.000 0.293 54 Y C 2.154 178.079 175.900 0.042 0.000 1.123 54 Y CA 0.814 58.941 58.100 0.045 0.000 1.201 54 Y CB 0.410 38.904 38.460 0.056 0.000 1.011 54 Y HN 0.560 nan 8.280 nan 0.000 0.545 55 E N 0.235 120.541 120.200 0.178 0.000 2.077 55 E HA -0.256 4.099 4.350 0.009 0.000 0.193 55 E C 1.267 177.911 176.600 0.075 0.000 0.989 55 E CA 1.671 58.138 56.400 0.111 0.000 0.800 55 E CB -0.622 29.126 29.700 0.080 0.000 0.746 55 E HN 0.519 nan 8.360 nan 0.000 0.452 56 D N 0.594 121.021 120.400 0.045 0.000 2.149 56 D HA -0.027 4.618 4.640 0.009 0.000 0.201 56 D C 2.194 178.500 176.300 0.010 0.000 0.972 56 D CA 0.612 54.623 54.000 0.018 0.000 0.835 56 D CB 0.022 40.821 40.800 -0.003 0.000 0.966 56 D HN 0.083 nan 8.370 nan 0.000 0.476 57 L N -0.100 121.123 121.223 -0.000 0.000 2.093 57 L HA -0.073 4.272 4.340 0.009 0.000 0.208 57 L C 2.225 179.113 176.870 0.031 0.000 1.085 57 L CA 0.332 55.166 54.840 -0.010 0.000 0.755 57 L CB -0.317 41.712 42.059 -0.051 0.000 0.904 57 L HN 0.199 nan 8.230 nan 0.000 0.435 58 L N -0.178 121.099 121.223 0.089 0.000 2.109 58 L HA -0.136 4.209 4.340 0.009 0.000 0.207 58 L C 2.225 179.163 176.870 0.112 0.000 1.086 58 L CA 1.460 56.376 54.840 0.127 0.000 0.760 58 L CB -0.325 41.843 42.059 0.183 0.000 0.910 58 L HN 0.096 nan 8.230 nan 0.000 0.437 59 I N -0.375 120.248 120.570 0.087 0.000 2.493 59 I HA -0.205 3.971 4.170 0.009 0.000 0.254 59 I C 2.160 178.306 176.117 0.048 0.000 1.160 59 I CA 1.145 62.492 61.300 0.079 0.000 1.445 59 I CB -0.301 37.731 38.000 0.053 0.000 1.086 59 I HN 0.193 nan 8.210 nan 0.000 0.433 60 R N 0.617 121.127 120.500 0.017 0.000 2.346 60 R HA 0.039 4.384 4.340 0.009 0.000 0.199 60 R C -0.093 176.170 176.300 -0.062 0.000 1.015 60 R CA 0.317 56.406 56.100 -0.019 0.000 1.058 60 R CB -0.169 30.113 30.300 -0.031 0.000 0.921 60 R HN 0.127 nan 8.270 nan 0.000 0.475 61 K N 0.670 121.035 120.400 -0.059 0.000 2.259 61 K HA 0.271 4.596 4.320 0.009 0.000 0.249 61 K C 0.056 176.577 176.600 -0.132 0.000 0.942 61 K CA -0.404 55.775 56.287 -0.180 0.000 0.816 61 K CB 2.088 34.427 32.500 -0.269 0.000 1.155 61 K HN -0.025 nan 8.250 nan 0.000 0.428 62 S N 0.494 116.034 115.700 -0.267 0.000 2.768 62 S HA 0.307 4.782 4.470 0.009 0.000 0.300 62 S C 0.831 175.318 174.600 -0.187 0.000 1.122 62 S CA -0.606 57.464 58.200 -0.217 0.000 0.995 62 S CB 0.812 63.719 63.200 -0.489 0.000 1.195 62 S HN 0.441 nan 8.310 nan 0.000 0.547 63 N N 1.639 120.343 118.700 0.006 0.000 2.120 63 N HA -0.124 4.621 4.740 0.009 0.000 0.188 63 N C 1.582 177.152 175.510 0.099 0.000 1.024 63 N CA 1.709 54.853 53.050 0.157 0.000 0.852 63 N CB -0.814 37.798 38.487 0.208 0.000 1.003 63 N HN 0.871 nan 8.380 nan 0.000 0.424 64 H N -1.275 117.830 119.070 0.058 0.000 2.547 64 H HA 0.299 4.860 4.556 0.009 0.000 0.266 64 H C 1.027 176.315 175.328 -0.067 0.000 0.988 64 H CA 0.314 56.368 56.048 0.009 0.000 1.147 64 H CB -0.182 29.577 29.762 -0.004 0.000 1.365 64 H HN -0.040 nan 8.280 nan 0.000 0.589 65 S N 0.301 115.773 115.700 -0.380 0.000 2.469 65 S HA -0.008 4.467 4.470 0.009 0.000 0.238 65 S C -0.014 174.240 174.600 -0.576 0.000 0.998 65 S CA 0.610 58.508 58.200 -0.504 0.000 0.957 65 S CB -0.259 62.496 63.200 -0.742 0.000 0.764 65 S HN 0.246 nan 8.310 nan 0.000 0.514 66 F N 0.909 120.779 119.950 -0.134 0.000 2.467 66 F HA 0.520 5.052 4.527 0.008 0.000 0.336 66 F C -0.343 175.406 175.800 -0.086 0.000 1.123 66 F CA -0.953 56.976 58.000 -0.119 0.000 0.964 66 F CB 1.060 39.969 39.000 -0.150 0.000 1.136 66 F HN -0.172 nan 8.300 nan 0.000 0.447 67 L N 4.591 125.864 121.223 0.083 0.000 2.305 67 L HA 0.701 5.046 4.340 0.009 0.000 0.284 67 L C -0.866 175.999 176.870 -0.008 0.000 1.013 67 L CA -0.941 53.911 54.840 0.021 0.000 0.819 67 L CB 1.487 43.543 42.059 -0.004 0.000 1.227 67 L HN 0.281 nan 8.230 nan 0.000 0.417 68 V N 3.018 122.895 119.914 -0.062 0.000 2.448 68 V HA 0.415 4.540 4.120 0.009 0.000 0.295 68 V C -0.365 175.634 176.094 -0.157 0.000 1.025 68 V CA -0.532 61.687 62.300 -0.135 0.000 0.859 68 V CB 1.711 33.397 31.823 -0.228 0.000 0.988 68 V HN 0.794 nan 8.190 nan 0.000 0.431 69 Q N 2.961 122.675 119.800 -0.142 0.000 2.310 69 Q HA 0.748 5.093 4.340 0.009 0.000 0.270 69 Q C -0.791 175.133 176.000 -0.126 0.000 1.025 69 Q CA -0.572 55.160 55.803 -0.118 0.000 0.772 69 Q CB 1.911 30.614 28.738 -0.060 0.000 1.253 69 Q HN 0.935 nan 8.270 nan 0.000 0.450 70 A N 3.604 126.339 122.820 -0.143 0.000 2.316 70 A HA 0.733 5.058 4.320 0.009 0.000 0.324 70 A C 0.641 178.235 177.584 0.017 0.000 1.375 70 A CA 0.341 52.338 52.037 -0.066 0.000 0.882 70 A CB 0.213 19.127 19.000 -0.144 0.000 1.152 70 A HN 1.131 nan 8.150 nan 0.000 0.512 71 G N 3.210 112.032 108.800 0.036 0.000 2.565 71 G HA2 -0.407 3.558 3.960 0.009 0.000 0.295 71 G HA3 -0.407 3.558 3.960 0.009 0.000 0.295 71 G C 0.638 175.549 174.900 0.019 0.000 1.165 71 G CA 0.918 46.042 45.100 0.039 0.000 0.977 71 G HN 1.753 nan 8.290 nan 0.000 0.546 72 N N -0.430 118.282 118.700 0.019 0.000 2.235 72 N HA 0.405 5.150 4.740 0.009 0.000 0.209 72 N C 0.031 175.541 175.510 -0.000 0.000 1.122 72 N CA 0.269 53.324 53.050 0.009 0.000 0.845 72 N CB 0.783 39.278 38.487 0.014 0.000 1.004 72 N HN 0.559 nan 8.380 nan 0.000 0.499 73 V N 1.237 121.147 119.914 -0.007 0.000 2.394 73 V HA 0.209 4.334 4.120 0.009 0.000 0.282 73 V C -0.112 175.946 176.094 -0.060 0.000 1.031 73 V CA -0.839 61.449 62.300 -0.019 0.000 0.881 73 V CB 1.470 33.294 31.823 0.002 0.000 0.982 73 V HN 0.294 nan 8.190 nan 0.000 0.451 74 Q N 4.292 124.058 119.800 -0.056 0.000 2.288 74 Q HA 0.478 4.823 4.340 0.009 0.000 0.258 74 Q C -0.687 175.247 176.000 -0.110 0.000 0.957 74 Q CA -0.116 55.639 55.803 -0.078 0.000 0.919 74 Q CB 1.824 30.533 28.738 -0.048 0.000 1.185 74 Q HN 0.600 nan 8.270 nan 0.000 0.408 75 L N 2.179 123.294 121.223 -0.179 0.000 2.334 75 L HA 0.463 4.808 4.340 0.009 0.000 0.277 75 L C 0.613 177.406 176.870 -0.127 0.000 1.075 75 L CA -0.554 54.160 54.840 -0.209 0.000 0.804 75 L CB 0.961 42.767 42.059 -0.422 0.000 1.174 75 L HN 0.342 nan 8.230 nan 0.000 0.438 76 R N 1.982 122.434 120.500 -0.081 0.000 2.221 76 R HA 0.414 4.759 4.340 0.009 0.000 0.327 76 R C -0.999 175.282 176.300 -0.032 0.000 1.033 76 R CA -0.609 55.470 56.100 -0.035 0.000 0.887 76 R CB 1.166 31.460 30.300 -0.009 0.000 1.057 76 R HN 0.431 nan 8.270 nan 0.000 0.455 77 V N 7.464 127.372 119.914 -0.010 0.000 2.572 77 V HA 0.053 4.178 4.120 0.009 0.000 0.291 77 V C 1.186 177.305 176.094 0.041 0.000 1.039 77 V CA 0.306 62.605 62.300 -0.002 0.000 1.055 77 V CB 0.989 32.825 31.823 0.022 0.000 0.969 77 V HN 0.831 nan 8.190 nan 0.000 0.482 78 I N 1.360 121.945 120.570 0.026 0.000 4.310 78 I HA 0.755 4.930 4.170 0.009 0.000 0.328 78 I C 0.484 176.619 176.117 0.029 0.000 1.406 78 I CA -0.078 61.245 61.300 0.038 0.000 1.174 78 I CB 0.819 38.832 38.000 0.023 0.000 1.279 78 I HN 0.639 nan 8.210 nan 0.000 0.471 79 G N 1.545 110.362 108.800 0.028 0.000 2.556 79 G HA2 0.515 4.480 3.960 0.009 0.000 0.294 79 G HA3 0.515 4.480 3.960 0.009 0.000 0.294 79 G C -1.816 173.081 174.900 -0.004 0.000 1.516 79 G CA -0.465 44.624 45.100 -0.018 0.000 0.824 79 G HN 0.489 nan 8.290 nan 0.000 0.535 80 H N -1.413 117.593 119.070 -0.106 0.000 3.085 80 H HA 0.819 5.380 4.556 0.009 0.000 0.356 80 H C -0.987 174.271 175.328 -0.117 0.000 1.178 80 H CA -0.392 55.550 56.048 -0.176 0.000 1.214 80 H CB 1.562 31.171 29.762 -0.254 0.000 1.881 80 H HN 1.139 nan 8.280 nan 0.000 0.538 81 S N 3.043 118.695 115.700 -0.080 0.000 2.588 81 S HA 0.534 5.010 4.470 0.009 0.000 0.275 81 S C -0.589 173.991 174.600 -0.033 0.000 1.130 81 S CA -1.100 57.059 58.200 -0.069 0.000 0.855 81 S CB 2.712 65.860 63.200 -0.087 0.000 1.116 81 S HN 0.734 nan 8.310 nan 0.000 0.472 82 M N 1.934 121.529 119.600 -0.008 0.000 2.238 82 M HA 0.433 4.918 4.480 0.009 0.000 0.350 82 M C -0.860 175.425 176.300 -0.025 0.000 1.138 82 M CA -0.190 55.101 55.300 -0.015 0.000 1.040 82 M CB 1.396 34.006 32.600 0.016 0.000 1.639 82 M HN 0.871 nan 8.290 nan 0.000 0.451 83 Q N 5.233 125.011 119.800 -0.037 0.000 2.464 83 Q HA 0.284 4.630 4.340 0.009 0.000 0.256 83 Q C -0.577 175.393 176.000 -0.050 0.000 1.020 83 Q CA -0.343 55.444 55.803 -0.028 0.000 0.716 83 Q CB 0.666 29.403 28.738 -0.001 0.000 1.230 83 Q HN 1.077 nan 8.270 nan 0.000 0.494 84 N N 0.990 119.661 118.700 -0.048 0.000 1.347 84 N HA -0.277 4.468 4.740 0.009 0.000 0.148 84 N C 0.116 175.570 175.510 -0.092 0.000 0.780 84 N CA 1.826 54.840 53.050 -0.061 0.000 1.015 84 N CB -1.159 37.285 38.487 -0.071 0.000 1.262 84 N HN 0.650 nan 8.380 nan 0.000 0.496 85 C N 2.049 121.281 119.300 -0.114 0.000 2.625 85 C HA 0.457 4.922 4.460 0.009 0.000 0.285 85 C C 0.978 175.913 174.990 -0.092 0.000 1.279 85 C CA -0.388 58.549 59.018 -0.135 0.000 1.698 85 C CB -1.622 26.054 27.740 -0.107 0.000 1.821 85 C HN 0.160 nan 8.230 nan 0.000 0.600 86 L N 0.333 121.496 121.223 -0.100 0.000 2.322 86 L HA 0.593 4.939 4.340 0.009 0.000 0.269 86 L C -0.346 176.463 176.870 -0.103 0.000 1.012 86 L CA -0.597 54.188 54.840 -0.091 0.000 0.815 86 L CB 1.276 43.294 42.059 -0.068 0.000 1.295 86 L HN 0.004 nan 8.230 nan 0.000 0.438 87 L N 1.854 122.996 121.223 -0.135 0.000 2.325 87 L HA 0.515 4.860 4.340 0.009 0.000 0.278 87 L C -0.286 176.448 176.870 -0.226 0.000 1.023 87 L CA -0.676 54.062 54.840 -0.170 0.000 0.811 87 L CB 1.574 43.493 42.059 -0.233 0.000 1.249 87 L HN 0.509 nan 8.230 nan 0.000 0.431 88 R N 4.442 124.795 120.500 -0.245 0.000 2.265 88 R HA 0.529 4.874 4.340 0.009 0.000 0.328 88 R C -1.171 174.934 176.300 -0.326 0.000 0.969 88 R CA -0.641 55.237 56.100 -0.370 0.000 0.832 88 R CB 1.399 31.517 30.300 -0.303 0.000 1.139 88 R HN 0.507 nan 8.270 nan 0.000 0.457 89 L N 4.395 125.395 121.223 -0.372 0.000 2.272 89 L HA 0.387 4.732 4.340 0.009 0.000 0.289 89 L C 0.041 176.781 176.870 -0.217 0.000 1.032 89 L CA -1.051 53.602 54.840 -0.312 0.000 0.810 89 L CB 1.083 42.914 42.059 -0.380 0.000 1.205 89 L HN 0.220 nan 8.230 nan 0.000 0.422 90 K N 3.555 123.872 120.400 -0.138 0.000 2.205 90 K HA 0.547 4.872 4.320 0.009 0.000 0.279 90 K C -0.269 176.296 176.600 -0.059 0.000 1.027 90 K CA -0.436 55.804 56.287 -0.079 0.000 0.932 90 K CB 2.044 34.515 32.500 -0.050 0.000 1.032 90 K HN 0.430 nan 8.250 nan 0.000 0.466 91 V N -1.645 118.254 119.914 -0.025 0.000 3.001 91 V HA 0.306 4.431 4.120 0.009 0.000 0.314 91 V C 0.746 176.856 176.094 0.028 0.000 1.099 91 V CA -0.942 61.339 62.300 -0.032 0.000 0.989 91 V CB 1.820 33.569 31.823 -0.124 0.000 1.040 91 V HN 0.707 nan 8.190 nan 0.000 0.434 92 D N 0.332 120.742 120.400 0.017 0.000 2.350 92 D HA -0.020 4.625 4.640 0.009 0.000 0.216 92 D C 0.589 176.939 176.300 0.084 0.000 0.968 92 D CA 0.855 54.879 54.000 0.040 0.000 0.894 92 D CB -0.222 40.592 40.800 0.022 0.000 0.909 92 D HN 0.690 nan 8.370 nan 0.000 0.520 93 T N -0.262 114.381 114.554 0.148 0.000 2.848 93 T HA 0.423 4.778 4.350 0.009 0.000 0.285 93 T C -0.444 174.494 174.700 0.396 0.000 0.995 93 T CA -0.746 61.505 62.100 0.251 0.000 0.970 93 T CB 1.899 70.958 68.868 0.319 0.000 0.976 93 T HN -0.150 nan 8.240 nan 0.000 0.441 94 S N 3.058 118.888 115.700 0.218 0.000 2.548 94 S HA 0.189 4.664 4.470 0.009 0.000 0.277 94 S C 0.644 175.155 174.600 -0.148 0.000 1.315 94 S CA -0.601 57.652 58.200 0.089 0.000 1.050 94 S CB 0.153 63.357 63.200 0.007 0.000 0.918 94 S HN 0.651 nan 8.310 nan 0.000 0.497 95 N N 3.875 122.112 118.700 -0.771 0.000 2.434 95 N HA 0.070 4.815 4.740 0.009 0.000 0.268 95 N C -1.488 173.670 175.510 -0.588 0.000 1.256 95 N CA -1.704 50.497 53.050 -1.416 0.000 0.914 95 N CB 0.880 38.233 38.487 -1.890 0.000 1.088 95 N HN 0.272 nan 8.380 nan 0.000 0.478 96 P HA -0.016 nan 4.420 nan 0.000 0.236 96 P C 0.023 177.223 177.300 -0.167 0.000 1.177 96 P CA 0.975 63.962 63.100 -0.189 0.000 0.773 96 P CB 0.317 31.958 31.700 -0.098 0.000 0.878 97 K N -0.390 119.876 120.400 -0.224 0.000 2.437 97 K HA 0.134 4.459 4.320 0.009 0.000 0.198 97 K C 0.161 176.672 176.600 -0.148 0.000 1.024 97 K CA 0.030 56.229 56.287 -0.147 0.000 1.148 97 K CB -0.241 32.190 32.500 -0.114 0.000 0.860 97 K HN 0.030 nan 8.250 nan 0.000 0.515 98 T N 4.610 119.050 114.554 -0.189 0.000 2.829 98 T HA 0.045 4.400 4.350 0.009 0.000 0.293 98 T C -1.763 172.932 174.700 -0.009 0.000 0.970 98 T CA -0.807 61.223 62.100 -0.118 0.000 1.168 98 T CB 0.402 69.207 68.868 -0.106 0.000 0.911 98 T HN 0.195 nan 8.240 nan 0.000 0.535 99 P HA 0.294 nan 4.420 nan 0.000 0.282 99 P C -0.239 177.147 177.300 0.144 0.000 1.287 99 P CA -0.876 62.262 63.100 0.063 0.000 0.792 99 P CB 0.902 32.626 31.700 0.040 0.000 1.163 100 K N 0.409 120.851 120.400 0.070 0.000 2.412 100 K HA 0.143 4.468 4.320 0.009 0.000 0.281 100 K C -0.567 176.082 176.600 0.083 0.000 1.027 100 K CA 0.210 56.513 56.287 0.027 0.000 0.989 100 K CB -0.166 32.326 32.500 -0.013 0.000 0.935 100 K HN 0.535 nan 8.250 nan 0.000 0.475 101 Y N 0.203 120.464 120.300 -0.064 0.000 2.655 101 Y HA 0.589 5.144 4.550 0.009 0.000 0.336 101 Y C -1.456 174.384 175.900 -0.101 0.000 1.154 101 Y CA -1.262 56.799 58.100 -0.064 0.000 1.055 101 Y CB 1.357 39.857 38.460 0.067 0.000 1.295 101 Y HN 0.358 nan 8.280 nan 0.000 0.465 102 K N 1.234 121.696 120.400 0.105 0.000 2.536 102 K HA 0.492 4.817 4.320 0.009 0.000 0.269 102 K C -2.100 174.688 176.600 0.314 0.000 0.965 102 K CA -0.792 55.502 56.287 0.013 0.000 0.860 102 K CB 2.764 35.264 32.500 -0.000 0.000 1.423 102 K HN 0.710 nan 8.250 nan 0.000 0.438 103 F N 1.833 121.875 119.950 0.155 0.000 2.388 103 F HA 0.407 4.939 4.527 0.009 0.000 0.358 103 F C -0.079 175.755 175.800 0.057 0.000 1.122 103 F CA -1.162 56.906 58.000 0.115 0.000 1.056 103 F CB 1.611 40.642 39.000 0.051 0.000 1.155 103 F HN -0.037 nan 8.300 nan 0.000 0.461 104 V N 3.948 124.010 119.914 0.247 0.000 2.769 104 V HA 0.448 4.573 4.120 0.009 0.000 0.312 104 V C -0.394 175.771 176.094 0.118 0.000 1.061 104 V CA -1.026 61.354 62.300 0.134 0.000 0.931 104 V CB 2.307 34.178 31.823 0.081 0.000 1.010 104 V HN 0.650 nan 8.190 nan 0.000 0.433 105 R N 2.680 123.246 120.500 0.109 0.000 2.215 105 R HA 0.521 4.866 4.340 0.009 0.000 0.336 105 R C -0.825 175.591 176.300 0.195 0.000 0.996 105 R CA -0.561 55.637 56.100 0.163 0.000 0.847 105 R CB 0.807 31.164 30.300 0.095 0.000 1.127 105 R HN 0.611 nan 8.270 nan 0.000 0.465 106 I N 2.954 123.668 120.570 0.239 0.000 2.720 106 I HA 0.043 4.218 4.170 0.009 0.000 0.287 106 I C 0.019 176.233 176.117 0.163 0.000 1.090 106 I CA 0.300 61.668 61.300 0.114 0.000 1.384 106 I CB 1.300 39.283 38.000 -0.028 0.000 1.420 106 I HN 0.568 nan 8.210 nan 0.000 0.575 107 Q N 6.610 126.478 119.800 0.115 0.000 2.214 107 Q HA 0.444 4.789 4.340 0.009 0.000 0.251 107 Q C -2.277 173.780 176.000 0.094 0.000 0.936 107 Q CA -2.085 53.797 55.803 0.132 0.000 0.894 107 Q CB 0.637 29.442 28.738 0.112 0.000 1.252 107 Q HN 0.315 nan 8.270 nan 0.000 0.448 108 P HA 0.058 nan 4.420 nan 0.000 0.266 108 P C 0.603 177.910 177.300 0.012 0.000 1.195 108 P CA 0.987 64.101 63.100 0.024 0.000 0.768 108 P CB 0.431 32.109 31.700 -0.036 0.000 0.838 109 G N 1.038 109.827 108.800 -0.018 0.000 2.258 109 G HA2 -0.209 3.756 3.960 0.009 0.000 0.233 109 G HA3 -0.209 3.756 3.960 0.009 0.000 0.233 109 G C 0.098 174.989 174.900 -0.014 0.000 1.006 109 G CA -0.351 44.731 45.100 -0.030 0.000 0.620 109 G HN 0.580 nan 8.290 nan 0.000 0.511 110 Q N 1.137 120.948 119.800 0.018 0.000 2.312 110 Q HA 0.542 4.888 4.340 0.009 0.000 0.236 110 Q C 0.505 176.529 176.000 0.041 0.000 0.965 110 Q CA 0.519 56.346 55.803 0.040 0.000 0.894 110 Q CB 1.101 29.875 28.738 0.059 0.000 1.225 110 Q HN 0.543 nan 8.270 nan 0.000 0.478 111 T N -1.468 113.105 114.554 0.032 0.000 2.950 111 T HA 0.801 5.156 4.350 0.009 0.000 0.288 111 T C -0.597 174.142 174.700 0.064 0.000 1.035 111 T CA -0.754 61.294 62.100 -0.087 0.000 1.028 111 T CB 0.837 69.618 68.868 -0.145 0.000 1.109 111 T HN 0.535 nan 8.240 nan 0.000 0.514 112 F N -2.027 117.845 119.950 -0.129 0.000 2.713 112 F HA 0.743 5.275 4.527 0.009 0.000 0.311 112 F C -0.925 174.732 175.800 -0.238 0.000 1.141 112 F CA -1.313 56.597 58.000 -0.150 0.000 0.939 112 F CB 0.906 39.826 39.000 -0.133 0.000 1.325 112 F HN 0.571 nan 8.300 nan 0.000 0.453 113 S N 1.077 116.643 115.700 -0.223 0.000 2.554 113 S HA 0.704 5.180 4.470 0.009 0.000 0.278 113 S C -0.675 173.764 174.600 -0.269 0.000 1.242 113 S CA -0.727 57.210 58.200 -0.440 0.000 1.051 113 S CB 1.654 64.423 63.200 -0.718 0.000 0.986 113 S HN 0.544 nan 8.310 nan 0.000 0.502 114 V N 3.580 123.314 119.914 -0.300 0.000 2.435 114 V HA 0.382 4.507 4.120 0.009 0.000 0.290 114 V C -0.496 175.531 176.094 -0.112 0.000 1.030 114 V CA -0.750 61.460 62.300 -0.150 0.000 0.881 114 V CB 1.412 32.886 31.823 -0.582 0.000 0.983 114 V HN 0.710 nan 8.190 nan 0.000 0.445 115 L N 5.544 126.898 121.223 0.219 0.000 2.287 115 L HA 0.719 5.064 4.340 0.009 0.000 0.280 115 L C 0.612 177.556 176.870 0.125 0.000 1.055 115 L CA -0.141 54.801 54.840 0.171 0.000 0.863 115 L CB 0.525 42.715 42.059 0.218 0.000 1.245 115 L HN 0.743 nan 8.230 nan 0.000 0.432 116 A N 4.718 127.600 122.820 0.103 0.000 2.491 116 A HA 0.478 4.803 4.320 0.009 0.000 0.261 116 A C -0.162 177.458 177.584 0.060 0.000 1.101 116 A CA -0.174 51.958 52.037 0.158 0.000 0.772 116 A CB -0.411 18.745 19.000 0.261 0.000 1.043 116 A HN 0.799 nan 8.150 nan 0.000 0.501 117 C N 1.678 120.900 119.300 -0.130 0.000 2.634 117 C HA 0.752 5.217 4.460 0.009 0.000 0.313 117 C C -0.902 173.776 174.990 -0.520 0.000 1.198 117 C CA -0.685 58.243 59.018 -0.150 0.000 1.605 117 C CB 0.571 28.280 27.740 -0.052 0.000 2.196 117 C HN 0.779 nan 8.230 nan 0.000 0.486 118 Y N 1.542 121.899 120.300 0.094 0.000 2.373 118 Y HA 0.387 4.942 4.550 0.008 0.000 0.336 118 Y C 0.690 176.623 175.900 0.056 0.000 0.979 118 Y CA -0.523 57.624 58.100 0.079 0.000 1.080 118 Y CB 0.947 39.456 38.460 0.082 0.000 1.190 118 Y HN 0.816 nan 8.280 nan 0.000 0.446 119 N N 1.866 120.653 118.700 0.146 0.000 2.747 119 N HA -0.204 4.541 4.740 0.009 0.000 0.249 119 N C 1.031 176.574 175.510 0.056 0.000 1.107 119 N CA 1.271 54.375 53.050 0.091 0.000 0.707 119 N CB -1.153 37.394 38.487 0.100 0.000 1.054 119 N HN 1.261 nan 8.380 nan 0.000 0.555 120 G N -0.804 108.015 108.800 0.033 0.000 2.175 120 G HA2 -0.347 3.618 3.960 0.009 0.000 0.265 120 G HA3 -0.347 3.618 3.960 0.009 0.000 0.265 120 G C 0.083 175.011 174.900 0.046 0.000 0.979 120 G CA 0.879 45.993 45.100 0.024 0.000 0.663 120 G HN 1.275 nan 8.290 nan 0.000 0.533 121 S N 0.270 116.012 115.700 0.071 0.000 2.438 121 S HA 0.663 5.138 4.470 0.009 0.000 0.316 121 S C -2.341 172.319 174.600 0.101 0.000 1.084 121 S CA -1.723 56.528 58.200 0.084 0.000 1.107 121 S CB 2.617 65.871 63.200 0.091 0.000 0.981 121 S HN 0.091 nan 8.310 nan 0.000 0.466 122 P HA 0.098 nan 4.420 nan 0.000 0.264 122 P C 0.590 177.967 177.300 0.128 0.000 1.193 122 P CA -0.025 63.133 63.100 0.096 0.000 0.763 122 P CB 0.811 32.558 31.700 0.079 0.000 0.810 123 S N 2.015 117.816 115.700 0.168 0.000 2.549 123 S HA 0.465 4.940 4.470 0.009 0.000 0.225 123 S C 0.632 175.331 174.600 0.165 0.000 1.039 123 S CA 0.394 58.706 58.200 0.187 0.000 0.942 123 S CB 0.074 63.444 63.200 0.282 0.000 0.881 123 S HN 0.580 nan 8.310 nan 0.000 0.503 124 G N 0.098 108.999 108.800 0.168 0.000 2.547 124 G HA2 0.516 4.481 3.960 0.009 0.000 0.291 124 G HA3 0.516 4.481 3.960 0.009 0.000 0.291 124 G C -2.177 172.812 174.900 0.149 0.000 1.471 124 G CA -0.072 45.123 45.100 0.159 0.000 0.798 124 G HN 0.806 nan 8.290 nan 0.000 0.504 125 V N 0.882 120.879 119.914 0.137 0.000 2.760 125 V HA 0.926 5.051 4.120 0.009 0.000 0.309 125 V C -1.406 174.734 176.094 0.077 0.000 1.077 125 V CA -0.757 61.575 62.300 0.054 0.000 0.910 125 V CB 1.414 33.293 31.823 0.092 0.000 1.008 125 V HN 1.509 nan 8.190 nan 0.000 0.424 126 Y N 2.800 123.065 120.300 -0.059 0.000 2.670 126 Y HA 0.823 5.379 4.550 0.009 0.000 0.334 126 Y C -0.959 174.822 175.900 -0.199 0.000 1.185 126 Y CA -1.252 56.767 58.100 -0.135 0.000 1.053 126 Y CB 1.486 39.847 38.460 -0.166 0.000 1.298 126 Y HN 0.587 nan 8.280 nan 0.000 0.459 127 Q N 0.768 120.517 119.800 -0.084 0.000 2.274 127 Q HA 0.745 5.090 4.340 0.009 0.000 0.260 127 Q C -1.584 174.254 176.000 -0.269 0.000 0.974 127 Q CA -0.179 55.467 55.803 -0.262 0.000 0.876 127 Q CB 1.836 30.410 28.738 -0.274 0.000 1.297 127 Q HN 0.924 nan 8.270 nan 0.000 0.446 128 C N 1.615 120.604 119.300 -0.518 0.000 3.080 128 C HA 0.998 5.463 4.460 0.009 0.000 0.307 128 C C -0.896 173.693 174.990 -0.668 0.000 1.311 128 C CA -0.451 58.219 59.018 -0.580 0.000 1.533 128 C CB 1.895 29.173 27.740 -0.770 0.000 1.970 128 C HN 0.923 nan 8.230 nan 0.000 0.467 129 A N 1.628 124.167 122.820 -0.469 0.000 2.350 129 A HA 0.761 5.086 4.320 0.009 0.000 0.324 129 A C -0.529 176.922 177.584 -0.223 0.000 1.118 129 A CA -0.456 51.379 52.037 -0.337 0.000 0.783 129 A CB 0.868 19.731 19.000 -0.228 0.000 1.236 129 A HN 0.872 nan 8.150 nan 0.000 0.457 130 M N 3.043 122.611 119.600 -0.054 0.000 2.307 130 M HA 0.172 4.658 4.480 0.009 0.000 0.346 130 M C 0.357 176.633 176.300 -0.040 0.000 1.552 130 M CA -0.138 55.172 55.300 0.017 0.000 1.116 130 M CB -0.365 32.255 32.600 0.033 0.000 1.889 130 M HN 0.598 nan 8.290 nan 0.000 0.460 131 R N 6.107 126.586 120.500 -0.034 0.000 2.641 131 R HA 0.189 4.535 4.340 0.009 0.000 0.269 131 R C -1.693 174.541 176.300 -0.109 0.000 1.074 131 R CA -1.863 54.202 56.100 -0.059 0.000 1.133 131 R CB -0.765 29.519 30.300 -0.027 0.000 1.029 131 R HN 0.458 nan 8.270 nan 0.000 0.488 132 P HA -0.181 nan 4.420 nan 0.000 0.217 132 P C 0.557 177.688 177.300 -0.282 0.000 1.148 132 P CA 1.491 64.486 63.100 -0.175 0.000 0.834 132 P CB 0.117 31.762 31.700 -0.091 0.000 0.783 133 N N -2.007 116.617 118.700 -0.127 0.000 2.370 133 N HA -0.120 4.625 4.740 0.009 0.000 0.198 133 N C 0.052 175.663 175.510 0.169 0.000 1.156 133 N CA 0.088 53.136 53.050 -0.004 0.000 0.839 133 N CB -1.270 37.280 38.487 0.106 0.000 0.989 133 N HN 0.254 nan 8.380 nan 0.000 0.468 134 H N -1.726 117.474 119.070 0.215 0.000 3.022 134 H HA -0.141 4.420 4.556 0.009 0.000 0.258 134 H C -0.358 175.213 175.328 0.404 0.000 1.212 134 H CA 1.263 57.497 56.048 0.310 0.000 1.126 134 H CB -2.522 27.456 29.762 0.361 0.000 1.267 134 H HN 0.645 nan 8.280 nan 0.000 0.345 135 T N -1.098 113.663 114.554 0.345 0.000 2.950 135 T HA 0.731 5.086 4.350 0.009 0.000 0.288 135 T C 0.752 175.547 174.700 0.159 0.000 1.035 135 T CA -0.703 61.553 62.100 0.260 0.000 1.028 135 T CB 2.889 71.854 68.868 0.161 0.000 1.109 135 T HN 0.385 nan 8.240 nan 0.000 0.514 136 I N -1.661 119.008 120.570 0.166 0.000 2.569 136 I HA 0.586 4.761 4.170 0.009 0.000 0.296 136 I C -0.504 175.693 176.117 0.132 0.000 1.028 136 I CA -1.340 60.008 61.300 0.080 0.000 1.082 136 I CB 2.066 40.065 38.000 -0.002 0.000 1.264 136 I HN 0.525 nan 8.210 nan 0.000 0.429 137 K N 5.027 125.447 120.400 0.034 0.000 2.187 137 K HA 0.365 4.690 4.320 0.009 0.000 0.242 137 K C 0.335 176.947 176.600 0.020 0.000 1.179 137 K CA -0.245 56.063 56.287 0.036 0.000 1.097 137 K CB 0.678 33.146 32.500 -0.053 0.000 1.634 137 K HN 0.893 nan 8.250 nan 0.000 0.335 138 G N 0.066 108.986 108.800 0.200 0.000 2.583 138 G HA2 0.214 4.179 3.960 0.009 0.000 0.280 138 G HA3 0.214 4.179 3.960 0.009 0.000 0.280 138 G C -0.892 173.762 174.900 -0.410 0.000 1.376 138 G CA -0.463 44.514 45.100 -0.205 0.000 1.043 138 G HN 0.288 nan 8.290 nan 0.000 0.538 139 S N -0.697 114.462 115.700 -0.902 0.000 2.774 139 S HA 0.696 5.171 4.470 0.009 0.000 0.297 139 S C -1.531 172.711 174.600 -0.598 0.000 1.143 139 S CA -0.656 57.201 58.200 -0.573 0.000 1.090 139 S CB -0.165 62.677 63.200 -0.598 0.000 1.019 139 S HN 0.335 nan 8.310 nan 0.000 0.482 140 F N 4.054 123.959 119.950 -0.074 0.000 2.596 140 F HA 0.532 5.064 4.527 0.009 0.000 0.311 140 F C -0.210 175.716 175.800 0.210 0.000 1.116 140 F CA -0.926 57.079 58.000 0.007 0.000 0.957 140 F CB 1.597 40.396 39.000 -0.335 0.000 1.250 140 F HN 0.282 nan 8.300 nan 0.000 0.444 141 L N 1.303 122.872 121.223 0.577 0.000 2.347 141 L HA 0.512 4.857 4.340 0.009 0.000 0.268 141 L C -0.298 176.837 176.870 0.442 0.000 1.019 141 L CA -1.416 53.655 54.840 0.385 0.000 0.806 141 L CB 0.836 42.975 42.059 0.134 0.000 1.339 141 L HN 0.492 nan 8.230 nan 0.000 0.463 142 N N 0.975 119.844 118.700 0.283 0.000 2.412 142 N HA 0.175 4.920 4.740 0.009 0.000 0.258 142 N C 0.804 176.520 175.510 0.343 0.000 1.236 142 N CA 1.201 54.397 53.050 0.244 0.000 0.882 142 N CB 0.666 39.242 38.487 0.148 0.000 1.066 142 N HN 0.868 nan 8.380 nan 0.000 0.465 143 G N 0.170 109.138 108.800 0.280 0.000 2.176 143 G HA2 -0.321 3.645 3.960 0.009 0.000 0.232 143 G HA3 -0.321 3.645 3.960 0.009 0.000 0.232 143 G C 0.822 175.797 174.900 0.125 0.000 0.986 143 G CA 0.536 45.801 45.100 0.276 0.000 0.643 143 G HN 0.667 nan 8.290 nan 0.000 0.522 144 S N -1.043 114.700 115.700 0.072 0.000 2.558 144 S HA 0.272 4.747 4.470 0.009 0.000 0.217 144 S C 1.296 175.837 174.600 -0.098 0.000 0.975 144 S CA 0.522 58.581 58.200 -0.235 0.000 0.912 144 S CB -0.149 63.048 63.200 -0.005 0.000 0.776 144 S HN 0.813 nan 8.310 nan 0.000 0.526 145 C N 2.590 121.866 119.300 -0.039 0.000 2.597 145 C HA 0.483 4.949 4.460 0.009 0.000 0.412 145 C C 1.953 176.815 174.990 -0.213 0.000 1.348 145 C CA 0.866 59.786 59.018 -0.163 0.000 1.769 145 C CB -0.822 26.859 27.740 -0.100 0.000 2.641 145 C HN 0.942 nan 8.230 nan 0.000 0.612 146 G N 3.265 111.882 108.800 -0.305 0.000 2.179 146 G HA2 -0.232 3.733 3.960 0.009 0.000 0.260 146 G HA3 -0.232 3.733 3.960 0.009 0.000 0.260 146 G C 0.245 175.051 174.900 -0.158 0.000 0.977 146 G CA 0.332 45.271 45.100 -0.268 0.000 0.641 146 G HN 0.808 nan 8.290 nan 0.000 0.533 147 S N 0.089 115.730 115.700 -0.099 0.000 2.549 147 S HA 0.461 4.937 4.470 0.009 0.000 0.286 147 S C 0.743 175.401 174.600 0.096 0.000 1.314 147 S CA 0.203 58.411 58.200 0.015 0.000 1.062 147 S CB 1.613 64.872 63.200 0.099 0.000 0.865 147 S HN 1.557 nan 8.310 nan 0.000 0.498 148 V N 0.956 120.963 119.914 0.156 0.000 2.850 148 V HA 1.017 5.142 4.120 0.009 0.000 0.315 148 V C 0.429 176.807 176.094 0.474 0.000 1.064 148 V CA -0.822 61.623 62.300 0.241 0.000 0.979 148 V CB 1.427 33.341 31.823 0.152 0.000 1.039 148 V HN 0.809 nan 8.190 nan 0.000 0.452 149 G N 1.827 110.940 108.800 0.522 0.000 2.432 149 G HA2 0.858 4.824 3.960 0.009 0.000 0.331 149 G HA3 0.858 4.824 3.960 0.009 0.000 0.331 149 G C -1.236 173.957 174.900 0.488 0.000 1.170 149 G CA -0.672 44.752 45.100 0.538 0.000 0.943 149 G HN 1.586 nan 8.290 nan 0.000 0.483 150 F N -0.859 119.189 119.950 0.164 0.000 2.741 150 F HA 0.632 5.165 4.527 0.009 0.000 0.311 150 F C -1.208 174.575 175.800 -0.028 0.000 1.149 150 F CA -1.495 56.487 58.000 -0.030 0.000 0.930 150 F CB 1.401 40.276 39.000 -0.208 0.000 1.312 150 F HN 0.373 nan 8.300 nan 0.000 0.450 151 N N 1.013 119.602 118.700 -0.185 0.000 2.405 151 N HA 0.685 5.430 4.740 0.009 0.000 0.285 151 N C -1.732 173.342 175.510 -0.727 0.000 1.262 151 N CA -0.608 52.107 53.050 -0.558 0.000 0.773 151 N CB 2.997 41.286 38.487 -0.330 0.000 1.490 151 N HN 0.646 nan 8.380 nan 0.000 0.486 152 I N 1.093 120.781 120.570 -1.470 0.000 2.447 152 I HA 0.180 4.356 4.170 0.009 0.000 0.287 152 I C -0.901 174.849 176.117 -0.613 0.000 1.023 152 I CA -0.775 60.044 61.300 -0.801 0.000 1.083 152 I CB 2.014 39.718 38.000 -0.492 0.000 1.245 152 I HN 0.399 nan 8.210 nan 0.000 0.434 153 D N 7.241 127.403 120.400 -0.398 0.000 2.425 153 D HA 0.327 4.972 4.640 0.009 0.000 0.240 153 D C 0.059 176.090 176.300 -0.448 0.000 1.080 153 D CA -0.141 53.560 54.000 -0.497 0.000 0.836 153 D CB 1.108 41.600 40.800 -0.512 0.000 1.125 153 D HN 0.490 nan 8.370 nan 0.000 0.525 154 Y N 1.921 122.245 120.300 0.040 0.000 2.877 154 Y HA -0.328 4.228 4.550 0.009 0.000 0.467 154 Y C 1.102 177.012 175.900 0.016 0.000 1.185 154 Y CA 1.076 59.196 58.100 0.034 0.000 2.565 154 Y CB -1.341 37.133 38.460 0.024 0.000 1.217 154 Y HN 0.500 nan 8.280 nan 0.000 0.629 155 D N -0.136 120.370 120.400 0.177 0.000 2.424 155 D HA 0.194 4.839 4.640 0.009 0.000 0.220 155 D C -0.360 175.954 176.300 0.023 0.000 1.150 155 D CA 0.424 54.467 54.000 0.072 0.000 0.831 155 D CB 0.081 40.922 40.800 0.068 0.000 0.981 155 D HN 0.292 nan 8.370 nan 0.000 0.500 156 C N 1.684 120.986 119.300 0.005 0.000 2.285 156 C HA 0.357 4.823 4.460 0.009 0.000 0.335 156 C C 0.379 175.298 174.990 -0.119 0.000 1.267 156 C CA -0.406 58.589 59.018 -0.038 0.000 1.762 156 C CB -0.121 27.606 27.740 -0.022 0.000 2.365 156 C HN -0.059 nan 8.230 nan 0.000 0.527 157 V N 7.253 127.083 119.914 -0.139 0.000 2.408 157 V HA 0.230 4.355 4.120 0.009 0.000 0.267 157 V C 0.598 176.511 176.094 -0.302 0.000 1.047 157 V CA 0.370 62.484 62.300 -0.309 0.000 0.937 157 V CB 1.330 32.812 31.823 -0.568 0.000 0.999 157 V HN 0.971 nan 8.190 nan 0.000 0.472 158 S N 6.163 121.708 115.700 -0.259 0.000 2.415 158 S HA 0.499 4.974 4.470 0.009 0.000 0.313 158 S C -0.326 174.226 174.600 -0.080 0.000 1.067 158 S CA -0.344 57.788 58.200 -0.114 0.000 1.099 158 S CB -0.228 62.916 63.200 -0.093 0.000 0.991 158 S HN 0.442 nan 8.310 nan 0.000 0.491 159 F N 1.924 121.987 119.950 0.188 0.000 2.456 159 F HA 0.208 4.740 4.527 0.008 0.000 0.358 159 F C 1.557 177.385 175.800 0.047 0.000 1.095 159 F CA -0.783 57.299 58.000 0.135 0.000 1.216 159 F CB 0.481 39.550 39.000 0.114 0.000 1.125 159 F HN 0.695 nan 8.300 nan 0.000 0.549 160 C N 1.402 120.796 119.300 0.156 0.000 3.931 160 C HA 0.415 4.880 4.460 0.009 0.000 0.378 160 C C -0.532 174.490 174.990 0.053 0.000 1.554 160 C CA -0.717 58.322 59.018 0.035 0.000 1.926 160 C CB -1.115 26.571 27.740 -0.091 0.000 2.837 160 C HN 0.702 nan 8.230 nan 0.000 0.701 161 Y N 1.384 121.599 120.300 -0.142 0.000 2.479 161 Y HA 0.698 5.253 4.550 0.009 0.000 0.338 161 Y C -1.006 174.880 175.900 -0.024 0.000 1.055 161 Y CA -1.021 57.023 58.100 -0.094 0.000 1.023 161 Y CB 1.555 39.804 38.460 -0.352 0.000 1.287 161 Y HN 0.304 nan 8.280 nan 0.000 0.447 162 M N 5.552 124.811 119.600 -0.569 0.000 2.395 162 M HA 0.366 4.851 4.480 0.009 0.000 0.307 162 M C -1.824 174.032 176.300 -0.740 0.000 1.091 162 M CA -0.830 54.178 55.300 -0.487 0.000 0.919 162 M CB 1.219 33.607 32.600 -0.352 0.000 1.662 162 M HN 0.934 nan 8.290 nan 0.000 0.440 163 H N 2.774 121.505 119.070 -0.565 0.000 2.610 163 H HA 0.338 4.899 4.556 0.009 0.000 0.336 163 H C -0.381 174.740 175.328 -0.345 0.000 1.087 163 H CA 0.782 56.557 56.048 -0.454 0.000 1.405 163 H CB 0.639 30.080 29.762 -0.535 0.000 1.460 163 H HN 0.721 nan 8.280 nan 0.000 0.538 164 H N 3.710 122.297 119.070 -0.804 0.000 2.348 164 H HA 0.205 4.766 4.556 0.008 0.000 0.233 164 H C 0.028 175.128 175.328 -0.380 0.000 0.889 164 H CA 0.306 56.130 56.048 -0.373 0.000 1.034 164 H CB 0.806 30.515 29.762 -0.088 0.000 1.393 164 H HN 0.485 nan 8.280 nan 0.000 0.422 165 M N 0.271 119.740 119.600 -0.219 0.000 2.721 165 M HA 0.358 4.843 4.480 0.009 0.000 0.271 165 M C -1.274 175.162 176.300 0.226 0.000 1.259 165 M CA -0.683 54.613 55.300 -0.006 0.000 0.835 165 M CB 3.258 35.893 32.600 0.058 0.000 1.689 165 M HN -0.052 nan 8.290 nan 0.000 0.470 166 E N 1.140 121.456 120.200 0.195 0.000 2.222 166 E HA 0.752 5.108 4.350 0.009 0.000 0.267 166 E C -1.827 174.772 176.600 -0.001 0.000 0.884 166 E CA -0.581 55.910 56.400 0.151 0.000 0.764 166 E CB 2.265 32.095 29.700 0.217 0.000 1.169 166 E HN 0.630 nan 8.360 nan 0.000 0.413 167 L N 4.495 125.663 121.223 -0.092 0.000 2.416 167 L HA 0.413 4.758 4.340 0.009 0.000 0.263 167 L C -1.656 175.177 176.870 -0.061 0.000 1.065 167 L CA -2.017 52.765 54.840 -0.097 0.000 0.798 167 L CB 0.780 42.739 42.059 -0.166 0.000 1.267 167 L HN 0.562 nan 8.230 nan 0.000 0.467 168 P HA -0.083 nan 4.420 nan 0.000 0.230 168 P C 1.060 178.347 177.300 -0.022 0.000 1.158 168 P CA 0.808 63.899 63.100 -0.016 0.000 0.769 168 P CB -0.098 31.601 31.700 -0.001 0.000 0.807 169 T N -5.398 109.135 114.554 -0.035 0.000 3.113 169 T HA 0.287 4.642 4.350 0.009 0.000 0.256 169 T C 1.603 176.268 174.700 -0.058 0.000 1.131 169 T CA 0.602 62.680 62.100 -0.035 0.000 1.074 169 T CB -0.717 68.136 68.868 -0.025 0.000 0.944 169 T HN 0.220 nan 8.240 nan 0.000 0.516 170 G N 0.865 109.609 108.800 -0.092 0.000 2.175 170 G HA2 -0.212 3.753 3.960 0.009 0.000 0.244 170 G HA3 -0.212 3.753 3.960 0.009 0.000 0.244 170 G C 0.163 174.883 174.900 -0.300 0.000 0.982 170 G CA 0.100 45.121 45.100 -0.132 0.000 0.641 170 G HN 1.332 nan 8.290 nan 0.000 0.527 171 V N -2.444 117.295 119.914 -0.291 0.000 3.234 171 V HA 0.952 5.077 4.120 0.009 0.000 0.317 171 V C 0.164 176.001 176.094 -0.428 0.000 1.081 171 V CA -1.179 60.934 62.300 -0.313 0.000 1.037 171 V CB 1.445 33.215 31.823 -0.087 0.000 1.148 171 V HN 0.334 nan 8.190 nan 0.000 0.453 172 H N 0.272 119.446 119.070 0.173 0.000 2.679 172 H HA 0.907 5.468 4.556 0.009 0.000 0.367 172 H C -0.110 175.401 175.328 0.305 0.000 1.162 172 H CA 0.195 56.435 56.048 0.321 0.000 1.181 172 H CB 1.935 32.004 29.762 0.512 0.000 1.693 172 H HN 1.185 nan 8.280 nan 0.000 0.538 173 A N 1.258 124.366 122.820 0.480 0.000 2.475 173 A HA 0.858 5.183 4.320 0.009 0.000 0.301 173 A C -0.266 177.640 177.584 0.537 0.000 1.059 173 A CA 0.037 52.344 52.037 0.450 0.000 0.710 173 A CB 1.656 20.698 19.000 0.070 0.000 1.288 173 A HN 0.909 nan 8.150 nan 0.000 0.408 174 G N -0.643 108.423 108.800 0.444 0.000 2.500 174 G HA2 0.737 4.702 3.960 0.009 0.000 0.299 174 G HA3 0.737 4.702 3.960 0.009 0.000 0.299 174 G C -0.500 174.047 174.900 -0.587 0.000 1.242 174 G CA 0.494 45.426 45.100 -0.281 0.000 0.859 174 G HN 1.775 nan 8.290 nan 0.000 0.481 175 T N -1.416 112.705 114.554 -0.720 0.000 2.901 175 T HA 0.630 4.986 4.350 0.009 0.000 0.293 175 T C -0.436 174.011 174.700 -0.422 0.000 1.084 175 T CA 0.121 61.789 62.100 -0.719 0.000 1.008 175 T CB 1.988 70.332 68.868 -0.873 0.000 1.170 175 T HN 0.866 nan 8.240 nan 0.000 0.509 176 D N 0.669 120.742 120.400 -0.546 0.000 2.380 176 D HA 0.096 4.742 4.640 0.009 0.000 0.254 176 D C 0.962 177.032 176.300 -0.383 0.000 1.288 176 D CA -0.883 52.923 54.000 -0.324 0.000 1.008 176 D CB 0.189 40.805 40.800 -0.307 0.000 1.099 176 D HN 0.320 nan 8.370 nan 0.000 0.537 177 L N -0.433 120.507 121.223 -0.472 0.000 2.627 177 L HA 0.107 4.452 4.340 0.009 0.000 0.232 177 L C 1.097 177.599 176.870 -0.612 0.000 1.150 177 L CA 0.712 55.063 54.840 -0.815 0.000 0.917 177 L CB -0.995 40.041 42.059 -1.705 0.000 1.104 177 L HN 0.507 nan 8.230 nan 0.000 0.445 178 E N -0.520 119.486 120.200 -0.324 0.000 2.481 178 E HA 0.149 4.504 4.350 0.009 0.000 0.198 178 E C 1.309 177.813 176.600 -0.160 0.000 1.027 178 E CA 0.438 56.745 56.400 -0.154 0.000 0.900 178 E CB 0.496 30.147 29.700 -0.083 0.000 0.993 178 E HN 0.468 nan 8.360 nan 0.000 0.482 179 G N 2.336 110.992 108.800 -0.240 0.000 2.159 179 G HA2 -0.290 3.675 3.960 0.009 0.000 0.256 179 G HA3 -0.290 3.675 3.960 0.009 0.000 0.256 179 G C 0.087 174.825 174.900 -0.270 0.000 0.977 179 G CA 0.016 44.970 45.100 -0.243 0.000 0.652 179 G HN 0.110 nan 8.290 nan 0.000 0.531 180 K N 0.079 120.314 120.400 -0.275 0.000 2.227 180 K HA 0.485 4.811 4.320 0.009 0.000 0.280 180 K C 0.065 176.450 176.600 -0.358 0.000 1.041 180 K CA -0.691 55.457 56.287 -0.232 0.000 0.905 180 K CB 0.842 33.227 32.500 -0.191 0.000 1.068 180 K HN 0.086 nan 8.250 nan 0.000 0.470 181 F N 1.819 121.586 119.950 -0.304 0.000 2.545 181 F HA -0.025 4.507 4.527 0.008 0.000 0.348 181 F C 0.507 176.147 175.800 -0.267 0.000 1.163 181 F CA 0.376 58.229 58.000 -0.245 0.000 1.331 181 F CB 0.312 39.248 39.000 -0.106 0.000 1.138 181 F HN 0.374 nan 8.300 nan 0.000 0.602 182 Y N 1.894 122.342 120.300 0.246 0.000 2.336 182 Y HA 0.472 5.028 4.550 0.009 0.000 0.335 182 Y C 0.771 176.822 175.900 0.252 0.000 1.046 182 Y CA 0.025 58.257 58.100 0.219 0.000 1.198 182 Y CB 0.625 39.287 38.460 0.335 0.000 1.182 182 Y HN 0.840 nan 8.280 nan 0.000 0.502 183 G N 4.267 112.999 108.800 -0.113 0.000 2.760 183 G HA2 -0.186 3.780 3.960 0.009 0.000 0.246 183 G HA3 -0.186 3.780 3.960 0.009 0.000 0.246 183 G C -2.292 172.361 174.900 -0.411 0.000 1.359 183 G CA -0.767 44.112 45.100 -0.368 0.000 0.861 183 G HN 0.517 nan 8.290 nan 0.000 0.541 184 P HA 0.281 nan 4.420 nan 0.000 0.258 184 P C -0.016 176.933 177.300 -0.586 0.000 1.403 184 P CA 0.134 62.904 63.100 -0.550 0.000 0.826 184 P CB -0.335 31.088 31.700 -0.461 0.000 1.414 185 F N 0.928 120.770 119.950 -0.181 0.000 2.370 185 F HA 0.369 4.901 4.527 0.008 0.000 0.324 185 F C 1.140 176.418 175.800 -0.870 0.000 1.116 185 F CA -1.180 56.580 58.000 -0.400 0.000 1.123 185 F CB 0.706 39.534 39.000 -0.287 0.000 1.238 185 F HN -0.240 nan 8.300 nan 0.000 0.536 186 V N -1.541 118.036 119.914 -0.562 0.000 2.876 186 V HA 0.505 4.630 4.120 0.009 0.000 0.312 186 V C -0.955 174.900 176.094 -0.398 0.000 1.085 186 V CA -1.173 60.788 62.300 -0.564 0.000 0.945 186 V CB 1.925 33.625 31.823 -0.204 0.000 1.017 186 V HN 0.716 nan 8.190 nan 0.000 0.428 187 D N 2.890 123.201 120.400 -0.149 0.000 2.801 187 D HA 0.259 4.904 4.640 0.009 0.000 0.232 187 D C 0.277 176.696 176.300 0.198 0.000 1.128 187 D CA -0.159 53.938 54.000 0.162 0.000 1.003 187 D CB -0.341 40.708 40.800 0.416 0.000 1.110 187 D HN 0.874 nan 8.370 nan 0.000 0.477 188 R N -0.536 120.012 120.500 0.080 0.000 2.707 188 R HA 0.441 4.786 4.340 0.009 0.000 0.272 188 R C -0.984 175.324 176.300 0.013 0.000 1.011 188 R CA -1.138 55.001 56.100 0.065 0.000 0.893 188 R CB 0.744 31.082 30.300 0.065 0.000 1.233 188 R HN 0.013 nan 8.270 nan 0.000 0.464 189 Q N 2.016 121.816 119.800 0.001 0.000 2.423 189 Q HA 0.255 4.600 4.340 0.009 0.000 0.235 189 Q C -1.060 174.940 176.000 -0.001 0.000 1.100 189 Q CA 0.235 56.034 55.803 -0.006 0.000 0.908 189 Q CB 1.171 29.901 28.738 -0.013 0.000 1.312 189 Q HN 0.701 nan 8.270 nan 0.000 0.497 190 T N 1.548 116.104 114.554 0.004 0.000 2.838 190 T HA 0.746 5.101 4.350 0.009 0.000 0.292 190 T C -1.184 173.525 174.700 0.014 0.000 1.113 190 T CA -0.431 61.673 62.100 0.007 0.000 1.008 190 T CB 1.138 70.009 68.868 0.006 0.000 1.259 190 T HN 0.650 nan 8.240 nan 0.000 0.520 191 A N 2.900 125.730 122.820 0.016 0.000 2.457 191 A HA 0.561 4.886 4.320 0.009 0.000 0.298 191 A C 0.111 177.718 177.584 0.039 0.000 1.288 191 A CA -0.229 51.822 52.037 0.024 0.000 0.956 191 A CB -0.835 18.177 19.000 0.019 0.000 1.135 191 A HN 0.736 nan 8.150 nan 0.000 0.535 192 Q N 1.233 121.070 119.800 0.062 0.000 2.379 192 Q HA 0.811 5.156 4.340 0.009 0.000 0.278 192 Q C -0.994 175.094 176.000 0.147 0.000 1.068 192 Q CA -0.889 54.984 55.803 0.117 0.000 0.816 192 Q CB 2.150 30.983 28.738 0.159 0.000 1.387 192 Q HN 0.903 nan 8.270 nan 0.000 0.413 193 A N 1.142 124.089 122.820 0.212 0.000 2.539 193 A HA 0.848 5.173 4.320 0.009 0.000 0.296 193 A C -0.767 177.012 177.584 0.324 0.000 1.073 193 A CA -0.418 51.729 52.037 0.184 0.000 0.700 193 A CB 1.601 20.663 19.000 0.103 0.000 1.296 193 A HN 1.056 nan 8.150 nan 0.000 0.405 194 A N 0.686 123.653 122.820 0.246 0.000 2.584 194 A HA 0.458 4.783 4.320 0.009 0.000 0.239 194 A C 1.012 178.734 177.584 0.230 0.000 1.043 194 A CA 0.790 53.014 52.037 0.312 0.000 0.756 194 A CB -0.473 18.621 19.000 0.157 0.000 0.963 194 A HN 2.084 nan 8.150 nan 0.000 0.511 195 G N 1.412 110.351 108.800 0.231 0.000 2.634 195 G HA2 0.433 4.398 3.960 0.009 0.000 0.255 195 G HA3 0.433 4.398 3.960 0.009 0.000 0.255 195 G C 0.273 175.230 174.900 0.095 0.000 1.205 195 G CA -0.017 45.157 45.100 0.123 0.000 0.884 195 G HN 0.835 nan 8.290 nan 0.000 0.549 196 T N 0.794 115.384 114.554 0.061 0.000 2.902 196 T HA 0.175 4.530 4.350 0.009 0.000 0.301 196 T C 0.077 174.796 174.700 0.033 0.000 1.012 196 T CA 0.410 62.535 62.100 0.041 0.000 1.151 196 T CB 0.935 69.820 68.868 0.029 0.000 0.946 196 T HN 0.516 nan 8.240 nan 0.000 0.542 197 D N 1.119 121.531 120.400 0.020 0.000 2.332 197 D HA 0.593 5.238 4.640 0.009 0.000 0.252 197 D C 0.032 176.321 176.300 -0.018 0.000 1.050 197 D CA -0.289 53.710 54.000 -0.002 0.000 0.970 197 D CB 1.194 41.989 40.800 -0.008 0.000 1.141 197 D HN 0.620 nan 8.370 nan 0.000 0.485 198 T N -2.109 112.420 114.554 -0.043 0.000 2.883 198 T HA 0.554 4.909 4.350 0.009 0.000 0.296 198 T C -0.312 174.308 174.700 -0.135 0.000 1.117 198 T CA -0.866 61.198 62.100 -0.059 0.000 1.006 198 T CB 1.159 70.013 68.868 -0.023 0.000 1.191 198 T HN 0.175 nan 8.240 nan 0.000 0.508 199 T N 1.830 116.235 114.554 -0.248 0.000 2.897 199 T HA 0.411 4.766 4.350 0.009 0.000 0.294 199 T C 0.386 174.872 174.700 -0.356 0.000 1.004 199 T CA -0.384 61.451 62.100 -0.441 0.000 1.106 199 T CB -0.026 68.243 68.868 -0.999 0.000 0.949 199 T HN 0.515 nan 8.240 nan 0.000 0.520 200 I N 3.736 124.147 120.570 -0.265 0.000 2.311 200 I HA 0.067 4.242 4.170 0.009 0.000 0.297 200 I C 1.765 177.817 176.117 -0.108 0.000 1.131 200 I CA -0.174 61.035 61.300 -0.152 0.000 1.289 200 I CB 0.164 38.093 38.000 -0.119 0.000 1.446 200 I HN 0.730 nan 8.210 nan 0.000 0.524 201 T N 4.723 119.276 114.554 -0.002 0.000 2.665 201 T HA -0.225 4.130 4.350 0.009 0.000 0.268 201 T C 1.820 176.591 174.700 0.119 0.000 1.035 201 T CA 1.373 63.598 62.100 0.207 0.000 1.151 201 T CB -0.122 68.978 68.868 0.387 0.000 0.862 201 T HN 0.500 nan 8.240 nan 0.000 0.438 202 L N 2.244 123.450 121.223 -0.027 0.000 1.989 202 L HA -0.131 4.214 4.340 0.009 0.000 0.211 202 L C 1.943 178.843 176.870 0.049 0.000 1.071 202 L CA 1.844 56.649 54.840 -0.058 0.000 0.749 202 L CB -1.117 40.773 42.059 -0.281 0.000 0.890 202 L HN 0.121 nan 8.230 nan 0.000 0.431 203 N N -0.434 118.289 118.700 0.038 0.000 2.061 203 N HA -0.187 4.558 4.740 0.009 0.000 0.193 203 N C 1.913 177.523 175.510 0.168 0.000 1.030 203 N CA 1.834 54.948 53.050 0.107 0.000 0.856 203 N CB -0.940 37.577 38.487 0.050 0.000 1.023 203 N HN 0.304 nan 8.380 nan 0.000 0.424 204 V N 1.673 121.661 119.914 0.123 0.000 2.252 204 V HA -0.226 3.899 4.120 0.009 0.000 0.249 204 V C 2.423 178.669 176.094 0.253 0.000 1.056 204 V CA 1.406 63.820 62.300 0.191 0.000 1.022 204 V CB -0.717 31.247 31.823 0.235 0.000 0.641 204 V HN 0.259 nan 8.190 nan 0.000 0.445 205 L N -0.048 121.282 121.223 0.179 0.000 2.013 205 L HA -0.243 4.103 4.340 0.009 0.000 0.212 205 L C 2.774 179.758 176.870 0.191 0.000 1.073 205 L CA 1.827 56.738 54.840 0.117 0.000 0.753 205 L CB -0.881 41.247 42.059 0.115 0.000 0.890 205 L HN 0.397 nan 8.230 nan 0.000 0.432 206 A N -0.631 122.346 122.820 0.262 0.000 1.908 206 A HA -0.300 4.025 4.320 0.009 0.000 0.218 206 A C 2.013 179.732 177.584 0.224 0.000 1.181 206 A CA 1.962 54.176 52.037 0.294 0.000 0.627 206 A CB -1.177 17.968 19.000 0.242 0.000 0.818 206 A HN 0.698 nan 8.150 nan 0.000 0.445 207 W N 0.396 121.682 121.300 -0.023 0.000 2.467 207 W HA -0.005 4.659 4.660 0.006 0.000 0.275 207 W C 1.536 177.880 176.519 -0.291 0.000 1.239 207 W CA 1.276 58.505 57.345 -0.193 0.000 1.266 207 W CB -0.108 29.303 29.460 -0.080 0.000 1.112 207 W HN 0.239 nan 8.180 nan 0.000 0.576 208 L N -0.385 120.693 121.223 -0.241 0.000 2.056 208 L HA -0.243 4.102 4.340 0.009 0.000 0.207 208 L C 2.303 178.922 176.870 -0.418 0.000 1.078 208 L CA 1.276 55.764 54.840 -0.587 0.000 0.749 208 L CB -1.223 40.524 42.059 -0.520 0.000 0.901 208 L HN -0.022 nan 8.230 nan 0.000 0.433 209 Y N 0.187 120.390 120.300 -0.162 0.000 2.114 209 Y HA -0.303 4.253 4.550 0.010 0.000 0.282 209 Y C 2.694 178.463 175.900 -0.218 0.000 1.165 209 Y CA 1.320 59.341 58.100 -0.131 0.000 1.148 209 Y CB -0.913 37.500 38.460 -0.078 0.000 0.972 209 Y HN 0.147 nan 8.280 nan 0.000 0.504 210 A N 0.132 122.828 122.820 -0.206 0.000 1.917 210 A HA -0.232 4.093 4.320 0.009 0.000 0.219 210 A C 2.495 179.796 177.584 -0.473 0.000 1.182 210 A CA 2.214 53.978 52.037 -0.455 0.000 0.633 210 A CB -1.366 17.049 19.000 -0.976 0.000 0.819 210 A HN 0.441 nan 8.150 nan 0.000 0.448 211 A N -0.696 121.793 122.820 -0.553 0.000 1.908 211 A HA -0.040 4.285 4.320 0.009 0.000 0.218 211 A C 2.253 179.756 177.584 -0.135 0.000 1.181 211 A CA 1.950 53.752 52.037 -0.391 0.000 0.627 211 A CB -0.990 17.732 19.000 -0.462 0.000 0.818 211 A HN 0.448 nan 8.150 nan 0.000 0.445 212 V N 0.110 119.981 119.914 -0.071 0.000 2.343 212 V HA -0.254 3.871 4.120 0.009 0.000 0.247 212 V C 2.398 178.474 176.094 -0.031 0.000 1.051 212 V CA 1.969 64.237 62.300 -0.053 0.000 1.036 212 V CB -0.667 31.134 31.823 -0.037 0.000 0.654 212 V HN 0.574 nan 8.190 nan 0.000 0.451 213 I N 0.335 120.891 120.570 -0.024 0.000 2.361 213 I HA -0.245 3.931 4.170 0.009 0.000 0.251 213 I C 2.078 178.216 176.117 0.036 0.000 1.133 213 I CA 1.677 62.980 61.300 0.005 0.000 1.413 213 I CB -0.432 37.559 38.000 -0.015 0.000 1.073 213 I HN 0.421 nan 8.210 nan 0.000 0.424 214 N N 0.009 118.708 118.700 -0.002 0.000 2.422 214 N HA 0.029 4.774 4.740 0.009 0.000 0.181 214 N C 1.105 176.713 175.510 0.163 0.000 1.080 214 N CA 0.717 53.801 53.050 0.058 0.000 0.893 214 N CB 0.611 39.088 38.487 -0.016 0.000 0.973 214 N HN 0.466 nan 8.380 nan 0.000 0.456 215 G N 0.924 109.771 108.800 0.078 0.000 2.173 215 G HA2 -0.155 3.810 3.960 0.009 0.000 0.142 215 G HA3 -0.155 3.810 3.960 0.009 0.000 0.142 215 G C -0.831 174.010 174.900 -0.099 0.000 1.019 215 G CA -0.573 44.522 45.100 -0.007 0.000 0.699 215 G HN 0.200 nan 8.290 nan 0.000 0.495 216 D N -0.098 120.265 120.400 -0.062 0.000 2.308 216 D HA 0.652 5.297 4.640 0.009 0.000 0.242 216 D C 1.125 177.269 176.300 -0.260 0.000 1.059 216 D CA -0.589 53.378 54.000 -0.055 0.000 0.830 216 D CB 0.972 41.837 40.800 0.108 0.000 1.161 216 D HN 0.216 nan 8.370 nan 0.000 0.494 217 R N 2.660 122.934 120.500 -0.377 0.000 2.535 217 R HA 0.118 4.463 4.340 0.009 0.000 0.323 217 R C 1.619 177.442 176.300 -0.794 0.000 0.979 217 R CA -0.389 55.304 56.100 -0.677 0.000 1.120 217 R CB 0.457 30.519 30.300 -0.396 0.000 1.306 217 R HN 0.601 nan 8.270 nan 0.000 0.540 218 W N 1.391 122.326 121.300 -0.608 0.000 2.350 218 W HA -0.212 4.452 4.660 0.008 0.000 0.289 218 W C 0.480 176.821 176.519 -0.298 0.000 1.215 218 W CA 0.901 58.044 57.345 -0.337 0.000 1.236 218 W CB -0.597 28.790 29.460 -0.122 0.000 1.130 218 W HN 0.040 nan 8.180 nan 0.000 0.541 219 F N 0.497 119.900 119.950 -0.912 0.000 2.797 219 F HA 0.402 4.933 4.527 0.007 0.000 0.302 219 F C 1.038 176.582 175.800 -0.427 0.000 1.130 219 F CA -0.839 56.589 58.000 -0.953 0.000 1.387 219 F CB -1.400 36.816 39.000 -1.306 0.000 1.107 219 F HN -0.344 nan 8.300 nan 0.000 0.577 220 L N 2.322 123.195 121.223 -0.583 0.000 2.472 220 L HA 0.194 4.539 4.340 0.009 0.000 0.260 220 L C -0.191 176.586 176.870 -0.155 0.000 1.209 220 L CA -0.423 54.232 54.840 -0.308 0.000 0.817 220 L CB 0.418 42.260 42.059 -0.361 0.000 1.106 220 L HN 0.357 nan 8.230 nan 0.000 0.479 221 N N -0.414 118.228 118.700 -0.096 0.000 2.774 221 N HA 0.273 5.018 4.740 0.009 0.000 0.264 221 N C -0.340 175.069 175.510 -0.168 0.000 1.415 221 N CA -1.210 51.793 53.050 -0.078 0.000 0.815 221 N CB 0.819 39.358 38.487 0.086 0.000 1.514 221 N HN 0.471 nan 8.380 nan 0.000 0.523 222 R N -0.820 119.451 120.500 -0.381 0.000 2.319 222 R HA 0.326 4.671 4.340 0.009 0.000 0.204 222 R C -0.621 175.383 176.300 -0.493 0.000 0.954 222 R CA -0.001 55.820 56.100 -0.465 0.000 1.066 222 R CB -0.635 29.328 30.300 -0.561 0.000 0.991 222 R HN 0.332 nan 8.270 nan 0.000 0.486 223 F N -0.383 119.556 119.950 -0.019 0.000 2.457 223 F HA 0.489 5.021 4.527 0.008 0.000 0.330 223 F C 0.803 176.597 175.800 -0.009 0.000 1.069 223 F CA -0.886 57.109 58.000 -0.009 0.000 1.009 223 F CB 1.856 40.856 39.000 0.000 0.000 1.276 223 F HN -0.192 nan 8.300 nan 0.000 0.492 224 T N -0.846 113.845 114.554 0.229 0.000 2.838 224 T HA 0.577 4.933 4.350 0.009 0.000 0.292 224 T C -1.200 173.566 174.700 0.111 0.000 1.113 224 T CA -0.355 61.818 62.100 0.121 0.000 1.008 224 T CB 1.879 70.792 68.868 0.075 0.000 1.259 224 T HN 0.708 nan 8.240 nan 0.000 0.520 225 T N 0.718 115.318 114.554 0.078 0.000 2.883 225 T HA 0.643 4.999 4.350 0.009 0.000 0.301 225 T C -0.434 174.308 174.700 0.071 0.000 1.158 225 T CA -0.317 61.833 62.100 0.082 0.000 1.007 225 T CB 1.330 70.268 68.868 0.117 0.000 1.186 225 T HN 0.986 nan 8.240 nan 0.000 0.499 226 T N 2.117 116.717 114.554 0.077 0.000 2.868 226 T HA 0.348 4.703 4.350 0.009 0.000 0.292 226 T C 1.703 176.467 174.700 0.107 0.000 1.028 226 T CA -0.863 61.281 62.100 0.074 0.000 1.059 226 T CB 0.558 69.463 68.868 0.063 0.000 0.991 226 T HN 0.537 nan 8.240 nan 0.000 0.531 227 L N 1.201 122.480 121.223 0.093 0.000 2.042 227 L HA -0.157 4.188 4.340 0.009 0.000 0.210 227 L C 2.643 179.617 176.870 0.173 0.000 1.076 227 L CA 1.850 56.764 54.840 0.125 0.000 0.749 227 L CB -0.612 41.499 42.059 0.086 0.000 0.893 227 L HN 0.872 nan 8.230 nan 0.000 0.432 228 N N -0.525 118.246 118.700 0.117 0.000 2.171 228 N HA -0.182 4.564 4.740 0.009 0.000 0.184 228 N C 1.221 176.785 175.510 0.089 0.000 1.021 228 N CA 1.221 54.329 53.050 0.095 0.000 0.854 228 N CB 0.181 38.705 38.487 0.061 0.000 0.994 228 N HN 0.319 nan 8.380 nan 0.000 0.426 229 D N 0.219 120.675 120.400 0.093 0.000 2.178 229 D HA -0.123 4.522 4.640 0.009 0.000 0.202 229 D C 1.504 177.861 176.300 0.095 0.000 0.974 229 D CA 0.486 54.530 54.000 0.073 0.000 0.841 229 D CB -0.406 40.431 40.800 0.062 0.000 0.953 229 D HN 0.289 nan 8.370 nan 0.000 0.478 230 F N 1.779 121.741 119.950 0.020 0.000 2.134 230 F HA -0.162 4.370 4.527 0.008 0.000 0.299 230 F C 1.787 177.608 175.800 0.034 0.000 1.097 230 F CA 1.162 59.174 58.000 0.021 0.000 1.264 230 F CB -0.153 38.864 39.000 0.028 0.000 1.001 230 F HN -0.143 nan 8.300 nan 0.000 0.479 231 N N 0.752 119.455 118.700 0.005 0.000 2.309 231 N HA -0.117 4.628 4.740 0.009 0.000 0.182 231 N C 1.992 177.435 175.510 -0.112 0.000 1.018 231 N CA 1.160 54.167 53.050 -0.073 0.000 0.876 231 N CB -0.443 38.097 38.487 0.088 0.000 0.972 231 N HN 0.377 nan 8.380 nan 0.000 0.434 232 L N 0.052 121.230 121.223 -0.075 0.000 2.141 232 L HA -0.089 4.257 4.340 0.009 0.000 0.209 232 L C 2.065 178.875 176.870 -0.098 0.000 1.094 232 L CA 0.584 55.386 54.840 -0.064 0.000 0.763 232 L CB -0.098 41.942 42.059 -0.032 0.000 0.908 232 L HN -0.034 nan 8.230 nan 0.000 0.437 233 V N -0.530 119.289 119.914 -0.157 0.000 2.302 233 V HA -0.189 3.936 4.120 0.009 0.000 0.243 233 V C 2.682 178.680 176.094 -0.160 0.000 1.036 233 V CA 1.475 63.698 62.300 -0.129 0.000 1.020 233 V CB -0.797 30.938 31.823 -0.148 0.000 0.657 233 V HN 0.444 nan 8.190 nan 0.000 0.453 234 A N 0.136 122.674 122.820 -0.470 0.000 1.881 234 A HA -0.388 3.937 4.320 0.009 0.000 0.219 234 A C 2.323 179.873 177.584 -0.057 0.000 1.215 234 A CA 2.999 54.804 52.037 -0.387 0.000 0.648 234 A CB -0.743 17.974 19.000 -0.471 0.000 0.832 234 A HN 0.536 nan 8.150 nan 0.000 0.455 235 M N 0.030 119.594 119.600 -0.060 0.000 2.202 235 M HA -0.213 4.272 4.480 0.009 0.000 0.262 235 M C 1.953 178.235 176.300 -0.029 0.000 1.063 235 M CA 2.452 57.747 55.300 -0.008 0.000 1.097 235 M CB -0.214 32.375 32.600 -0.017 0.000 1.382 235 M HN 0.561 nan 8.290 nan 0.000 0.413 236 K N -1.129 119.219 120.400 -0.086 0.000 2.296 236 K HA -0.128 4.197 4.320 0.009 0.000 0.200 236 K C 0.559 176.977 176.600 -0.303 0.000 1.048 236 K CA 1.351 57.516 56.287 -0.203 0.000 0.966 236 K CB -0.371 31.961 32.500 -0.281 0.000 0.754 236 K HN 0.441 nan 8.250 nan 0.000 0.466 237 Y N 0.865 121.145 120.300 -0.033 0.000 2.524 237 Y HA 0.192 4.745 4.550 0.004 0.000 0.266 237 Y C -0.132 175.868 175.900 0.167 0.000 1.180 237 Y CA -0.422 57.692 58.100 0.024 0.000 1.244 237 Y CB 0.236 38.646 38.460 -0.084 0.000 1.125 237 Y HN 0.186 nan 8.280 nan 0.000 0.524 238 N N -0.010 118.816 118.700 0.209 0.000 2.740 238 N HA -0.272 4.473 4.740 0.009 0.000 0.248 238 N C -1.356 174.294 175.510 0.234 0.000 1.062 238 N CA 0.392 53.546 53.050 0.173 0.000 0.704 238 N CB -1.653 36.894 38.487 0.099 0.000 0.968 238 N HN 0.260 nan 8.380 nan 0.000 0.547 239 Y N 0.699 121.026 120.300 0.045 0.000 2.335 239 Y HA 0.361 4.916 4.550 0.008 0.000 0.323 239 Y C 1.251 177.182 175.900 0.053 0.000 1.224 239 Y CA -0.782 57.347 58.100 0.049 0.000 1.241 239 Y CB 0.749 39.242 38.460 0.055 0.000 1.235 239 Y HN 0.089 nan 8.280 nan 0.000 0.492 240 E N 4.035 124.326 120.200 0.153 0.000 2.415 240 E HA 0.088 4.443 4.350 0.009 0.000 0.262 240 E C -2.316 174.418 176.600 0.224 0.000 1.038 240 E CA -1.658 54.832 56.400 0.150 0.000 0.921 240 E CB 0.033 29.808 29.700 0.125 0.000 0.950 240 E HN 0.277 nan 8.360 nan 0.000 0.438 241 P HA 0.021 nan 4.420 nan 0.000 0.271 241 P C -0.781 176.705 177.300 0.309 0.000 1.218 241 P CA -0.271 62.958 63.100 0.216 0.000 0.780 241 P CB 0.451 32.234 31.700 0.140 0.000 0.901 242 L N 3.134 124.587 121.223 0.382 0.000 2.326 242 L HA 0.462 4.807 4.340 0.009 0.000 0.278 242 L C 0.511 177.496 176.870 0.191 0.000 1.092 242 L CA 0.452 55.523 54.840 0.385 0.000 0.810 242 L CB 0.730 42.999 42.059 0.349 0.000 1.153 242 L HN 0.513 nan 8.230 nan 0.000 0.439 243 T N 0.325 114.901 114.554 0.037 0.000 2.942 243 T HA 0.298 4.653 4.350 0.009 0.000 0.289 243 T C 0.552 175.221 174.700 -0.052 0.000 1.044 243 T CA -0.547 61.494 62.100 -0.099 0.000 1.023 243 T CB 1.423 70.094 68.868 -0.329 0.000 1.123 243 T HN 0.515 nan 8.240 nan 0.000 0.512 244 Q N 0.414 120.194 119.800 -0.033 0.000 2.135 244 Q HA -0.129 4.216 4.340 0.009 0.000 0.204 244 Q C 1.460 177.457 176.000 -0.004 0.000 0.981 244 Q CA 2.115 57.916 55.803 -0.003 0.000 0.856 244 Q CB -0.752 27.987 28.738 0.002 0.000 0.902 244 Q HN 0.772 nan 8.270 nan 0.000 0.425 245 D N -1.051 119.320 120.400 -0.049 0.000 2.123 245 D HA -0.168 4.477 4.640 0.009 0.000 0.196 245 D C 1.656 178.003 176.300 0.077 0.000 0.992 245 D CA 1.499 55.490 54.000 -0.016 0.000 0.833 245 D CB -0.357 40.409 40.800 -0.056 0.000 0.954 245 D HN 0.605 nan 8.370 nan 0.000 0.455 246 H N -0.207 118.897 119.070 0.056 0.000 2.357 246 H HA -0.022 4.539 4.556 0.009 0.000 0.301 246 H C 2.289 177.647 175.328 0.050 0.000 1.082 246 H CA 0.546 56.631 56.048 0.061 0.000 1.342 246 H CB 0.194 30.001 29.762 0.076 0.000 1.389 246 H HN -0.068 nan 8.280 nan 0.000 0.511 247 V N 1.360 121.368 119.914 0.157 0.000 2.282 247 V HA -0.287 3.838 4.120 0.009 0.000 0.249 247 V C 1.781 177.914 176.094 0.064 0.000 1.057 247 V CA 2.025 64.376 62.300 0.086 0.000 1.032 247 V CB -0.361 31.493 31.823 0.051 0.000 0.645 247 V HN 0.465 nan 8.190 nan 0.000 0.447 248 D N 0.042 120.478 120.400 0.060 0.000 2.092 248 D HA -0.159 4.486 4.640 0.009 0.000 0.193 248 D C 2.050 178.377 176.300 0.046 0.000 0.994 248 D CA 1.525 55.552 54.000 0.045 0.000 0.828 248 D CB -0.358 40.468 40.800 0.043 0.000 0.963 248 D HN 0.397 nan 8.370 nan 0.000 0.450 249 I N 0.475 121.090 120.570 0.076 0.000 2.315 249 I HA -0.248 3.927 4.170 0.009 0.000 0.251 249 I C 1.980 178.119 176.117 0.036 0.000 1.125 249 I CA 0.709 62.054 61.300 0.075 0.000 1.392 249 I CB -0.135 37.935 38.000 0.117 0.000 1.065 249 I HN 0.000 nan 8.210 nan 0.000 0.424 250 L N 0.467 121.704 121.223 0.023 0.000 2.622 250 L HA -0.003 4.342 4.340 0.009 0.000 0.233 250 L C 2.385 179.166 176.870 -0.148 0.000 1.156 250 L CA 0.281 55.085 54.840 -0.060 0.000 0.866 250 L CB -0.796 41.268 42.059 0.009 0.000 0.980 250 L HN 0.270 nan 8.230 nan 0.000 0.448 251 G N 1.438 110.194 108.800 -0.073 0.000 2.514 251 G HA2 -0.221 3.744 3.960 0.009 0.000 0.217 251 G HA3 -0.221 3.744 3.960 0.009 0.000 0.217 251 G C -0.609 174.225 174.900 -0.110 0.000 1.198 251 G CA 0.705 45.761 45.100 -0.074 0.000 0.780 251 G HN 0.306 nan 8.290 nan 0.000 0.565 252 P HA -0.085 nan 4.420 nan 0.000 0.215 252 P C 2.107 179.308 177.300 -0.165 0.000 1.157 252 P CA 0.856 63.899 63.100 -0.095 0.000 0.874 252 P CB -0.168 31.498 31.700 -0.057 0.000 0.790 253 L N -1.232 119.829 121.223 -0.271 0.000 2.083 253 L HA -0.155 4.190 4.340 0.009 0.000 0.209 253 L C 2.624 179.119 176.870 -0.625 0.000 1.083 253 L CA 1.630 56.199 54.840 -0.453 0.000 0.752 253 L CB -1.070 40.615 42.059 -0.623 0.000 0.899 253 L HN 0.081 nan 8.230 nan 0.000 0.433 254 S N -0.105 115.224 115.700 -0.619 0.000 2.356 254 S HA -0.198 4.277 4.470 0.009 0.000 0.223 254 S C 2.138 176.664 174.600 -0.124 0.000 1.032 254 S CA 1.360 59.362 58.200 -0.330 0.000 1.005 254 S CB -0.087 63.012 63.200 -0.169 0.000 0.867 254 S HN 0.440 nan 8.310 nan 0.000 0.449 255 A N 0.625 123.376 122.820 -0.115 0.000 1.933 255 A HA -0.121 4.204 4.320 0.009 0.000 0.218 255 A C 2.146 179.702 177.584 -0.048 0.000 1.175 255 A CA 1.734 53.735 52.037 -0.061 0.000 0.628 255 A CB -0.845 18.124 19.000 -0.052 0.000 0.814 255 A HN 0.730 nan 8.150 nan 0.000 0.444 256 Q N -0.493 119.267 119.800 -0.066 0.000 2.224 256 Q HA -0.135 4.211 4.340 0.009 0.000 0.203 256 Q C 1.787 177.781 176.000 -0.009 0.000 0.970 256 Q CA 1.881 57.662 55.803 -0.037 0.000 0.865 256 Q CB -0.068 28.643 28.738 -0.044 0.000 0.922 256 Q HN 0.782 nan 8.270 nan 0.000 0.445 257 T N -5.358 109.201 114.554 0.009 0.000 3.001 257 T HA 0.296 4.651 4.350 0.009 0.000 0.251 257 T C 1.188 175.910 174.700 0.036 0.000 1.040 257 T CA 0.413 62.543 62.100 0.050 0.000 0.985 257 T CB 0.707 69.667 68.868 0.153 0.000 1.011 257 T HN 0.387 nan 8.240 nan 0.000 0.509 258 G N 1.737 110.553 108.800 0.026 0.000 2.179 258 G HA2 -0.220 3.745 3.960 0.009 0.000 0.257 258 G HA3 -0.220 3.745 3.960 0.009 0.000 0.257 258 G C -0.068 174.852 174.900 0.033 0.000 1.010 258 G CA 0.270 45.380 45.100 0.016 0.000 0.736 258 G HN 0.674 nan 8.290 nan 0.000 0.513 259 I N 1.164 121.790 120.570 0.093 0.000 2.339 259 I HA 0.589 4.764 4.170 0.009 0.000 0.290 259 I C 0.894 177.099 176.117 0.147 0.000 0.994 259 I CA -0.597 60.768 61.300 0.108 0.000 1.191 259 I CB 1.691 39.755 38.000 0.106 0.000 1.343 259 I HN 0.269 nan 8.210 nan 0.000 0.458 260 A N 5.605 128.471 122.820 0.076 0.000 2.477 260 A HA 0.218 4.543 4.320 0.009 0.000 0.246 260 A C 1.346 178.991 177.584 0.102 0.000 1.078 260 A CA -0.303 51.775 52.037 0.068 0.000 0.770 260 A CB 0.466 19.486 19.000 0.033 0.000 1.011 260 A HN 0.667 nan 8.150 nan 0.000 0.494 261 V N 3.086 123.066 119.914 0.110 0.000 2.282 261 V HA -0.297 3.828 4.120 0.009 0.000 0.249 261 V C 2.351 178.458 176.094 0.021 0.000 1.057 261 V CA 2.480 64.854 62.300 0.124 0.000 1.032 261 V CB -0.936 30.937 31.823 0.082 0.000 0.645 261 V HN 0.824 nan 8.190 nan 0.000 0.447 262 L N -0.350 120.873 121.223 0.000 0.000 2.291 262 L HA -0.118 4.227 4.340 0.009 0.000 0.214 262 L C 2.181 179.037 176.870 -0.023 0.000 1.120 262 L CA 0.986 55.806 54.840 -0.034 0.000 0.799 262 L CB -0.646 41.411 42.059 -0.003 0.000 0.925 262 L HN 0.360 nan 8.230 nan 0.000 0.446 263 D N -0.183 120.215 120.400 -0.002 0.000 2.123 263 D HA -0.178 4.467 4.640 0.009 0.000 0.200 263 D C 2.068 178.346 176.300 -0.037 0.000 0.976 263 D CA 1.072 55.070 54.000 -0.003 0.000 0.831 263 D CB -0.014 40.786 40.800 -0.001 0.000 0.974 263 D HN 0.151 nan 8.370 nan 0.000 0.469 264 M N 0.206 119.767 119.600 -0.065 0.000 2.213 264 M HA -0.102 4.383 4.480 0.009 0.000 0.263 264 M C 1.854 178.063 176.300 -0.152 0.000 1.062 264 M CA 1.103 56.313 55.300 -0.150 0.000 1.105 264 M CB -0.240 32.172 32.600 -0.313 0.000 1.385 264 M HN 0.003 nan 8.290 nan 0.000 0.417 265 C N -0.343 118.846 119.300 -0.184 0.000 2.440 265 C HA -0.010 4.455 4.460 0.009 0.000 0.278 265 C C 2.874 177.801 174.990 -0.105 0.000 1.295 265 C CA 0.868 59.673 59.018 -0.354 0.000 1.738 265 C CB -1.685 25.716 27.740 -0.565 0.000 1.987 265 C HN 0.709 nan 8.230 nan 0.000 0.492 266 A N 0.594 123.408 122.820 -0.011 0.000 1.902 266 A HA 0.048 4.374 4.320 0.009 0.000 0.217 266 A C 2.368 179.992 177.584 0.066 0.000 1.181 266 A CA 2.062 54.144 52.037 0.076 0.000 0.623 266 A CB -0.896 18.172 19.000 0.113 0.000 0.818 266 A HN 0.564 nan 8.150 nan 0.000 0.443 267 A N -0.326 122.507 122.820 0.022 0.000 1.883 267 A HA -0.100 4.225 4.320 0.009 0.000 0.217 267 A C 2.227 179.807 177.584 -0.006 0.000 1.186 267 A CA 1.543 53.588 52.037 0.014 0.000 0.624 267 A CB -0.642 18.361 19.000 0.005 0.000 0.822 267 A HN 0.527 nan 8.150 nan 0.000 0.444 268 L N -0.450 120.760 121.223 -0.021 0.000 2.017 268 L HA -0.220 4.125 4.340 0.009 0.000 0.208 268 L C 2.668 179.543 176.870 0.008 0.000 1.073 268 L CA 2.344 57.179 54.840 -0.009 0.000 0.745 268 L CB -0.405 41.685 42.059 0.052 0.000 0.894 268 L HN 0.563 nan 8.230 nan 0.000 0.432 269 K N 0.070 120.544 120.400 0.123 0.000 2.074 269 K HA -0.310 4.015 4.320 0.009 0.000 0.209 269 K C 1.945 178.513 176.600 -0.053 0.000 1.048 269 K CA 2.223 58.548 56.287 0.063 0.000 0.926 269 K CB -0.162 32.440 32.500 0.170 0.000 0.713 269 K HN 0.429 nan 8.250 nan 0.000 0.444 270 E N 0.465 120.657 120.200 -0.012 0.000 2.107 270 E HA -0.144 4.211 4.350 0.009 0.000 0.191 270 E C 2.164 178.738 176.600 -0.042 0.000 0.982 270 E CA 0.607 56.999 56.400 -0.014 0.000 0.809 270 E CB -0.008 29.721 29.700 0.048 0.000 0.756 270 E HN 0.352 nan 8.360 nan 0.000 0.459 271 L N 0.675 121.860 121.223 -0.063 0.000 2.083 271 L HA -0.205 4.140 4.340 0.009 0.000 0.209 271 L C 2.488 179.263 176.870 -0.159 0.000 1.083 271 L CA 0.808 55.605 54.840 -0.072 0.000 0.752 271 L CB -0.258 41.749 42.059 -0.086 0.000 0.899 271 L HN 0.263 nan 8.230 nan 0.000 0.433 272 L N -1.079 119.953 121.223 -0.318 0.000 2.027 272 L HA -0.220 4.125 4.340 0.009 0.000 0.206 272 L C 2.625 179.095 176.870 -0.666 0.000 1.074 272 L CA 1.323 55.751 54.840 -0.687 0.000 0.745 272 L CB -0.374 41.052 42.059 -1.056 0.000 0.898 272 L HN 0.294 nan 8.230 nan 0.000 0.433 273 Q N -0.374 119.216 119.800 -0.350 0.000 2.083 273 Q HA -0.118 4.227 4.340 0.009 0.000 0.198 273 Q C 1.509 177.502 176.000 -0.011 0.000 0.969 273 Q CA 1.298 57.055 55.803 -0.078 0.000 0.838 273 Q CB 0.102 28.832 28.738 -0.014 0.000 0.900 273 Q HN 0.416 nan 8.270 nan 0.000 0.436 274 N N -0.903 117.786 118.700 -0.018 0.000 2.254 274 N HA 0.149 4.895 4.740 0.009 0.000 0.190 274 N C 0.209 175.752 175.510 0.054 0.000 1.107 274 N CA 0.862 53.934 53.050 0.035 0.000 0.869 274 N CB 1.108 39.630 38.487 0.059 0.000 0.983 274 N HN 0.258 nan 8.380 nan 0.000 0.487 275 G N 0.987 109.806 108.800 0.032 0.000 2.750 275 G HA2 -0.295 3.670 3.960 0.009 0.000 0.228 275 G HA3 -0.295 3.670 3.960 0.009 0.000 0.228 275 G C 0.586 175.571 174.900 0.141 0.000 1.367 275 G CA 0.221 45.360 45.100 0.066 0.000 0.871 275 G HN 0.153 nan 8.290 nan 0.000 0.560 276 M N 0.336 120.041 119.600 0.174 0.000 2.653 276 M HA 0.165 4.650 4.480 0.009 0.000 0.259 276 M C 0.906 177.305 176.300 0.165 0.000 1.244 276 M CA 0.851 56.330 55.300 0.298 0.000 1.163 276 M CB -0.152 32.640 32.600 0.320 0.000 1.309 276 M HN 0.817 nan 8.290 nan 0.000 0.509 277 N N 1.813 120.570 118.700 0.096 0.000 2.609 277 N HA -0.188 4.557 4.740 0.009 0.000 0.304 277 N C 0.677 176.180 175.510 -0.012 0.000 1.284 277 N CA 0.016 53.090 53.050 0.040 0.000 0.702 277 N CB -1.214 37.294 38.487 0.035 0.000 1.002 277 N HN 0.626 nan 8.380 nan 0.000 0.535 278 G N 0.777 109.571 108.800 -0.009 0.000 2.304 278 G HA2 -0.397 3.568 3.960 0.009 0.000 0.252 278 G HA3 -0.397 3.568 3.960 0.009 0.000 0.252 278 G C 0.192 175.043 174.900 -0.081 0.000 1.014 278 G CA 0.623 45.698 45.100 -0.042 0.000 0.619 278 G HN 0.700 nan 8.290 nan 0.000 0.525 279 R N 1.002 121.427 120.500 -0.125 0.000 2.500 279 R HA 0.604 4.949 4.340 0.009 0.000 0.277 279 R C 0.345 176.653 176.300 0.012 0.000 1.026 279 R CA 0.295 56.250 56.100 -0.242 0.000 1.058 279 R CB 1.091 30.908 30.300 -0.805 0.000 1.078 279 R HN 0.419 nan 8.270 nan 0.000 0.509 280 T N -1.441 113.145 114.554 0.052 0.000 2.932 280 T HA 0.657 5.012 4.350 0.009 0.000 0.289 280 T C 0.022 174.950 174.700 0.379 0.000 1.039 280 T CA -0.834 61.391 62.100 0.208 0.000 1.024 280 T CB 1.182 70.129 68.868 0.132 0.000 1.090 280 T HN 0.384 nan 8.240 nan 0.000 0.496 281 I N 2.290 123.057 120.570 0.329 0.000 2.418 281 I HA 0.335 4.510 4.170 0.009 0.000 0.287 281 I C 0.194 176.340 176.117 0.049 0.000 1.008 281 I CA -1.135 60.243 61.300 0.130 0.000 1.104 281 I CB 1.626 39.472 38.000 -0.256 0.000 1.264 281 I HN 0.756 nan 8.210 nan 0.000 0.438 282 L N 6.773 127.966 121.223 -0.049 0.000 3.742 282 L HA -0.329 4.016 4.340 0.009 0.000 0.431 282 L C 1.255 178.225 176.870 0.167 0.000 1.220 282 L CA 0.872 55.708 54.840 -0.006 0.000 0.863 282 L CB -1.573 40.370 42.059 -0.193 0.000 1.751 282 L HN 1.181 nan 8.230 nan 0.000 0.922 283 G N -1.663 107.231 108.800 0.157 0.000 2.253 283 G HA2 -0.332 3.633 3.960 0.009 0.000 0.251 283 G HA3 -0.332 3.633 3.960 0.009 0.000 0.251 283 G C 0.289 175.301 174.900 0.186 0.000 0.998 283 G CA 0.412 45.606 45.100 0.156 0.000 0.621 283 G HN 0.571 nan 8.290 nan 0.000 0.524 284 S N -0.080 115.783 115.700 0.273 0.000 2.499 284 S HA 0.562 5.037 4.470 0.009 0.000 0.279 284 S C 1.514 176.262 174.600 0.247 0.000 1.219 284 S CA 0.964 59.329 58.200 0.275 0.000 1.062 284 S CB 1.407 64.828 63.200 0.368 0.000 0.978 284 S HN 0.789 nan 8.310 nan 0.000 0.489 285 T N 3.934 118.586 114.554 0.163 0.000 2.995 285 T HA 0.038 4.393 4.350 0.009 0.000 0.269 285 T C 0.624 175.405 174.700 0.136 0.000 1.091 285 T CA 1.196 63.376 62.100 0.134 0.000 1.128 285 T CB -0.584 68.335 68.868 0.084 0.000 0.891 285 T HN 0.627 nan 8.240 nan 0.000 0.492 286 I N -1.675 118.963 120.570 0.113 0.000 3.170 286 I HA 0.572 4.747 4.170 0.009 0.000 0.312 286 I C -0.761 175.358 176.117 0.002 0.000 1.085 286 I CA -1.715 59.622 61.300 0.061 0.000 0.999 286 I CB 1.353 39.356 38.000 0.005 0.000 1.233 286 I HN -0.181 nan 8.210 nan 0.000 0.467 287 L N 2.030 123.223 121.223 -0.051 0.000 2.313 287 L HA 0.400 4.745 4.340 0.009 0.000 0.282 287 L C 0.016 176.575 176.870 -0.519 0.000 1.092 287 L CA -0.083 54.628 54.840 -0.216 0.000 0.831 287 L CB 0.467 42.557 42.059 0.052 0.000 1.159 287 L HN 0.658 nan 8.230 nan 0.000 0.442 288 E N 2.860 122.307 120.200 -1.254 0.000 2.283 288 E HA 0.088 4.443 4.350 0.009 0.000 0.278 288 E C -0.217 176.030 176.600 -0.587 0.000 1.027 288 E CA -0.377 55.440 56.400 -0.971 0.000 0.843 288 E CB 1.001 29.898 29.700 -1.338 0.000 1.062 288 E HN 0.566 nan 8.360 nan 0.000 0.401 289 D N 3.036 123.242 120.400 -0.323 0.000 2.563 289 D HA 0.015 4.660 4.640 0.009 0.000 0.237 289 D C -0.227 175.978 176.300 -0.158 0.000 1.282 289 D CA -0.033 53.853 54.000 -0.190 0.000 0.816 289 D CB 0.115 40.786 40.800 -0.215 0.000 1.066 289 D HN 0.537 nan 8.370 nan 0.000 0.501 290 E N 0.094 120.160 120.200 -0.223 0.000 2.496 290 E HA 0.162 4.517 4.350 0.009 0.000 0.200 290 E C -0.669 175.631 176.600 -0.499 0.000 1.016 290 E CA -0.267 55.929 56.400 -0.339 0.000 0.962 290 E CB 0.275 29.737 29.700 -0.397 0.000 1.071 290 E HN 0.208 nan 8.360 nan 0.000 0.457 291 F N 1.425 121.380 119.950 0.007 0.000 2.402 291 F HA 0.140 4.671 4.527 0.008 0.000 0.355 291 F C 1.083 176.957 175.800 0.124 0.000 1.123 291 F CA -1.090 56.980 58.000 0.117 0.000 1.021 291 F CB 1.182 40.373 39.000 0.319 0.000 1.160 291 F HN -0.202 nan 8.300 nan 0.000 0.451 292 T N 0.675 115.379 114.554 0.251 0.000 2.795 292 T HA 0.106 4.461 4.350 0.009 0.000 0.314 292 T C -1.828 173.034 174.700 0.269 0.000 1.069 292 T CA -1.300 60.934 62.100 0.222 0.000 1.071 292 T CB 0.898 69.887 68.868 0.201 0.000 0.988 292 T HN 0.274 nan 8.240 nan 0.000 0.543 293 P HA -0.128 nan 4.420 nan 0.000 0.216 293 P C 1.242 178.659 177.300 0.194 0.000 1.154 293 P CA 1.042 64.249 63.100 0.179 0.000 0.865 293 P CB -0.180 31.601 31.700 0.136 0.000 0.789 294 F N 0.863 120.873 119.950 0.100 0.000 2.126 294 F HA -0.215 4.317 4.527 0.008 0.000 0.299 294 F C 1.687 177.557 175.800 0.117 0.000 1.096 294 F CA 1.710 59.768 58.000 0.096 0.000 1.255 294 F CB -0.580 38.473 39.000 0.089 0.000 0.997 294 F HN -0.158 nan 8.300 nan 0.000 0.479 295 D N 0.024 120.631 120.400 0.345 0.000 2.149 295 D HA -0.163 4.483 4.640 0.009 0.000 0.198 295 D C 2.510 178.930 176.300 0.200 0.000 0.990 295 D CA 1.538 55.696 54.000 0.263 0.000 0.839 295 D CB -0.593 40.430 40.800 0.373 0.000 0.948 295 D HN 0.261 nan 8.370 nan 0.000 0.460 296 V N 0.560 120.620 119.914 0.242 0.000 2.270 296 V HA -0.185 3.940 4.120 0.009 0.000 0.245 296 V C 2.695 178.833 176.094 0.073 0.000 1.043 296 V CA 0.916 63.353 62.300 0.229 0.000 1.014 296 V CB -0.494 31.427 31.823 0.164 0.000 0.645 296 V HN 0.044 nan 8.190 nan 0.000 0.447 297 V N 0.517 120.411 119.914 -0.033 0.000 2.282 297 V HA -0.330 3.795 4.120 0.009 0.000 0.249 297 V C 2.633 178.629 176.094 -0.163 0.000 1.057 297 V CA 2.629 64.862 62.300 -0.111 0.000 1.032 297 V CB -0.863 30.867 31.823 -0.154 0.000 0.645 297 V HN 0.551 nan 8.190 nan 0.000 0.447 298 R N -0.311 120.012 120.500 -0.294 0.000 2.091 298 R HA -0.244 4.102 4.340 0.009 0.000 0.238 298 R C 2.364 178.592 176.300 -0.120 0.000 1.136 298 R CA 2.360 58.295 56.100 -0.274 0.000 0.959 298 R CB -0.224 29.848 30.300 -0.380 0.000 0.856 298 R HN 0.642 nan 8.270 nan 0.000 0.437 299 Q N -0.311 119.453 119.800 -0.059 0.000 2.165 299 Q HA 0.029 4.374 4.340 0.009 0.000 0.197 299 Q C 0.202 176.227 176.000 0.042 0.000 0.952 299 Q CA 0.499 56.285 55.803 -0.027 0.000 0.848 299 Q CB 0.337 29.020 28.738 -0.092 0.000 0.931 299 Q HN 0.370 nan 8.270 nan 0.000 0.470 300 C N 1.148 120.508 119.300 0.100 0.000 2.649 300 C HA 0.217 4.683 4.460 0.009 0.000 0.377 300 C C 0.950 175.953 174.990 0.023 0.000 1.321 300 C CA -0.605 58.463 59.018 0.083 0.000 2.368 300 C CB 0.659 28.436 27.740 0.062 0.000 2.597 300 C HN 0.447 nan 8.230 nan 0.000 0.678 301 S N 0.688 116.398 115.700 0.016 0.000 2.568 301 S HA 0.249 4.725 4.470 0.009 0.000 0.282 301 S C 1.254 175.852 174.600 -0.004 0.000 1.338 301 S CA 0.278 58.478 58.200 -0.000 0.000 1.045 301 S CB 0.620 63.816 63.200 -0.006 0.000 0.873 301 S HN 0.973 nan 8.310 nan 0.000 0.516 302 G N 2.448 111.243 108.800 -0.009 0.000 2.920 302 G HA2 0.204 4.170 3.960 0.009 0.000 0.208 302 G HA3 0.204 4.170 3.960 0.009 0.000 0.208 302 G C -0.137 174.760 174.900 -0.004 0.000 1.159 302 G CA 0.092 45.186 45.100 -0.010 0.000 0.784 302 G HN 0.603 nan 8.290 nan 0.000 0.535 303 V N 1.424 121.339 119.914 0.001 0.000 2.350 303 V HA 0.274 4.399 4.120 0.009 0.000 0.285 303 V C 0.120 176.232 176.094 0.030 0.000 1.014 303 V CA -0.761 61.545 62.300 0.010 0.000 0.831 303 V CB 1.303 33.129 31.823 0.004 0.000 1.000 303 V HN 0.060 nan 8.190 nan 0.000 0.433 304 T N 5.648 120.227 114.554 0.042 0.000 2.916 304 T HA 0.135 4.490 4.350 0.009 0.000 0.303 304 T C -0.106 174.686 174.700 0.153 0.000 1.025 304 T CA 0.284 62.427 62.100 0.072 0.000 1.142 304 T CB 0.009 68.903 68.868 0.043 0.000 0.947 304 T HN 0.407 nan 8.240 nan 0.000 0.544 305 F N 4.749 124.682 119.950 -0.028 0.000 2.509 305 F HA 0.235 4.767 4.527 0.009 0.000 0.350 305 F C 0.757 176.538 175.800 -0.033 0.000 1.220 305 F CA -1.301 56.683 58.000 -0.027 0.000 1.151 305 F CB -0.883 38.101 39.000 -0.026 0.000 1.379 305 F HN 0.566 nan 8.300 nan 0.000 0.610 306 Q N 0.000 119.850 119.800 0.083 0.000 2.315 306 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 306 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 306 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481