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 3iwm_1_D 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 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 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.217 63.200 0.028 0.000 0.593 2 G N -0.301 108.548 108.800 0.082 0.000 2.357 2 G HA2 0.442 4.402 3.960 -0.000 0.000 0.643 2 G HA3 0.442 4.402 3.960 -0.000 0.000 0.643 2 G C -1.681 173.344 174.900 0.209 0.000 1.358 2 G CA -0.465 44.699 45.100 0.107 0.000 0.986 2 G HN 1.832 nan 8.290 nan 0.000 0.620 3 F N 0.851 120.813 119.950 0.020 0.000 2.749 3 F HA 0.705 5.232 4.527 0.000 0.000 0.339 3 F C -0.391 175.433 175.800 0.040 0.000 1.211 3 F CA -0.690 57.330 58.000 0.032 0.000 1.099 3 F CB 1.342 40.375 39.000 0.054 0.000 1.359 3 F HN 0.703 nan 8.300 nan 0.000 0.549 4 R N 3.727 124.039 120.500 -0.313 0.000 2.740 4 R HA 0.377 4.717 4.340 -0.000 0.000 0.273 4 R C -1.117 174.982 176.300 -0.335 0.000 0.998 4 R CA -1.402 54.585 56.100 -0.188 0.000 0.900 4 R CB 2.400 32.636 30.300 -0.106 0.000 1.223 4 R HN 0.490 nan 8.270 nan 0.000 0.466 5 K N 3.211 123.495 120.400 -0.193 0.000 2.319 5 K HA 0.011 4.331 4.320 -0.000 0.000 0.277 5 K C -0.076 176.399 176.600 -0.207 0.000 1.111 5 K CA 0.600 56.765 56.287 -0.204 0.000 1.093 5 K CB -0.014 32.403 32.500 -0.139 0.000 0.910 5 K HN 0.418 nan 8.250 nan 0.000 0.452 6 M N 0.666 120.105 119.600 -0.268 0.000 2.321 6 M HA 0.566 5.046 4.480 -0.000 0.000 0.315 6 M C -0.783 175.338 176.300 -0.298 0.000 1.052 6 M CA -0.614 54.545 55.300 -0.236 0.000 0.936 6 M CB 2.109 34.573 32.600 -0.225 0.000 1.639 6 M HN 0.288 nan 8.290 nan 0.000 0.433 7 A N 2.580 125.250 122.820 -0.250 0.000 2.252 7 A HA 0.813 5.133 4.320 -0.000 0.000 0.305 7 A C -0.716 176.708 177.584 -0.267 0.000 1.097 7 A CA -0.614 51.233 52.037 -0.316 0.000 0.849 7 A CB 0.371 19.230 19.000 -0.235 0.000 1.142 7 A HN 0.763 nan 8.150 nan 0.000 0.499 8 F N 0.520 120.377 119.950 -0.155 0.000 2.553 8 F HA 0.291 4.818 4.527 0.000 0.000 0.356 8 F C -1.597 174.241 175.800 0.063 0.000 1.142 8 F CA -0.985 56.991 58.000 -0.040 0.000 1.322 8 F CB -0.270 38.730 39.000 -0.001 0.000 1.126 8 F HN 0.283 nan 8.300 nan 0.000 0.599 9 P HA 0.038 nan 4.420 nan 0.000 0.267 9 P C 0.058 177.502 177.300 0.239 0.000 1.200 9 P CA 0.143 63.357 63.100 0.190 0.000 0.772 9 P CB 0.559 32.335 31.700 0.126 0.000 0.855 10 S N 0.014 115.813 115.700 0.164 0.000 2.540 10 S HA 0.118 4.588 4.470 -0.000 0.000 0.218 10 S C 1.927 176.522 174.600 -0.008 0.000 0.977 10 S CA 0.277 58.559 58.200 0.137 0.000 0.918 10 S CB -0.753 62.537 63.200 0.151 0.000 0.806 10 S HN 0.484 nan 8.310 nan 0.000 0.496 11 G N 3.234 112.035 108.800 0.002 0.000 2.586 11 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 11 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 11 G C 1.438 176.297 174.900 -0.068 0.000 1.216 11 G CA 1.100 46.185 45.100 -0.024 0.000 0.786 11 G HN 0.545 nan 8.290 nan 0.000 0.583 12 K N -0.215 120.128 120.400 -0.096 0.000 2.127 12 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 12 K C 2.498 179.002 176.600 -0.160 0.000 1.047 12 K CA 1.527 57.739 56.287 -0.126 0.000 0.927 12 K CB -0.300 32.108 32.500 -0.154 0.000 0.716 12 K HN 0.331 nan 8.250 nan 0.000 0.450 13 V N 0.997 120.753 119.914 -0.262 0.000 2.725 13 V HA -0.096 4.024 4.120 -0.000 0.000 0.247 13 V C 1.688 177.720 176.094 -0.105 0.000 1.058 13 V CA 1.147 63.288 62.300 -0.265 0.000 1.080 13 V CB -0.267 31.165 31.823 -0.653 0.000 0.713 13 V HN 0.275 nan 8.190 nan 0.000 0.465 14 E N 1.315 121.468 120.200 -0.077 0.000 2.204 14 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 14 E C 2.173 178.771 176.600 -0.003 0.000 0.990 14 E CA 1.221 57.609 56.400 -0.019 0.000 0.821 14 E CB -0.321 29.377 29.700 -0.004 0.000 0.750 14 E HN 0.630 nan 8.360 nan 0.000 0.477 15 G N 0.034 108.817 108.800 -0.027 0.000 2.813 15 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.209 15 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.209 15 G C 0.955 175.822 174.900 -0.054 0.000 1.150 15 G CA 0.122 45.200 45.100 -0.038 0.000 0.785 15 G HN 0.270 nan 8.290 nan 0.000 0.535 16 C N 0.080 119.372 119.300 -0.014 0.000 2.668 16 C HA 0.539 4.999 4.460 -0.000 0.000 0.301 16 C C 0.219 175.296 174.990 0.146 0.000 1.351 16 C CA -0.811 58.222 59.018 0.024 0.000 1.757 16 C CB -1.419 26.335 27.740 0.023 0.000 2.179 16 C HN 0.263 nan 8.230 nan 0.000 0.586 17 M N 2.316 121.995 119.600 0.133 0.000 2.114 17 M HA 0.556 5.036 4.480 -0.000 0.000 0.332 17 M C -0.283 176.102 176.300 0.142 0.000 1.014 17 M CA -0.119 55.251 55.300 0.117 0.000 0.956 17 M CB 0.922 33.560 32.600 0.063 0.000 1.551 17 M HN 0.280 nan 8.290 nan 0.000 0.427 18 V N 2.318 122.303 119.914 0.118 0.000 3.074 18 V HA 0.736 4.856 4.120 -0.000 0.000 0.314 18 V C -1.060 175.036 176.094 0.002 0.000 1.117 18 V CA -0.960 61.382 62.300 0.069 0.000 1.014 18 V CB 1.986 33.822 31.823 0.021 0.000 1.057 18 V HN 0.813 nan 8.190 nan 0.000 0.438 19 Q N 1.143 120.933 119.800 -0.016 0.000 2.563 19 Q HA 0.621 4.961 4.340 -0.000 0.000 0.232 19 Q C -0.788 175.174 176.000 -0.064 0.000 1.106 19 Q CA -0.589 55.198 55.803 -0.027 0.000 0.913 19 Q CB 1.084 29.824 28.738 0.004 0.000 1.175 19 Q HN 0.598 nan 8.270 nan 0.000 0.540 20 V N 2.931 122.781 119.914 -0.106 0.000 2.720 20 V HA 0.048 4.168 4.120 -0.000 0.000 0.307 20 V C 0.172 176.204 176.094 -0.104 0.000 1.071 20 V CA 0.664 62.871 62.300 -0.156 0.000 1.199 20 V CB 0.755 32.436 31.823 -0.237 0.000 0.900 20 V HN 0.877 nan 8.190 nan 0.000 0.494 21 T N 3.706 118.216 114.554 -0.075 0.000 2.928 21 T HA 0.242 4.592 4.350 -0.000 0.000 0.296 21 T C -0.558 174.188 174.700 0.076 0.000 1.000 21 T CA -0.400 61.698 62.100 -0.003 0.000 0.989 21 T CB 1.274 70.155 68.868 0.022 0.000 1.005 21 T HN 0.765 nan 8.240 nan 0.000 0.442 22 C N 4.091 123.448 119.300 0.095 0.000 2.717 22 C HA 0.683 5.143 4.460 -0.000 0.000 0.306 22 C C 1.671 176.737 174.990 0.126 0.000 1.225 22 C CA 0.757 59.900 59.018 0.207 0.000 1.658 22 C CB -2.211 25.678 27.740 0.249 0.000 1.714 22 C HN 1.265 nan 8.230 nan 0.000 0.463 23 G N 3.369 112.228 108.800 0.097 0.000 4.766 23 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.314 23 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.314 23 G C 1.184 176.116 174.900 0.053 0.000 1.427 23 G CA 1.015 46.153 45.100 0.063 0.000 1.024 23 G HN 0.703 nan 8.290 nan 0.000 0.754 24 T N 0.997 115.583 114.554 0.054 0.000 3.037 24 T HA 0.423 4.773 4.350 -0.000 0.000 0.251 24 T C 0.638 175.369 174.700 0.053 0.000 1.079 24 T CA 1.942 64.071 62.100 0.048 0.000 1.067 24 T CB -0.082 68.812 68.868 0.044 0.000 0.948 24 T HN 0.546 nan 8.240 nan 0.000 0.496 25 T N 2.087 116.677 114.554 0.061 0.000 2.792 25 T HA 0.492 4.842 4.350 -0.000 0.000 0.280 25 T C -0.648 174.080 174.700 0.046 0.000 0.990 25 T CA -0.428 61.709 62.100 0.062 0.000 0.960 25 T CB 1.667 70.583 68.868 0.079 0.000 0.939 25 T HN 0.018 nan 8.240 nan 0.000 0.439 26 T N 4.880 119.461 114.554 0.044 0.000 2.829 26 T HA 0.736 5.086 4.350 -0.000 0.000 0.282 26 T C -0.331 174.386 174.700 0.028 0.000 0.990 26 T CA -0.656 61.461 62.100 0.029 0.000 1.028 26 T CB 0.696 69.586 68.868 0.038 0.000 0.951 26 T HN 0.524 nan 8.240 nan 0.000 0.460 27 L N 0.543 121.761 121.223 -0.009 0.000 2.656 27 L HA 0.738 5.078 4.340 -0.000 0.000 0.252 27 L C -1.112 175.728 176.870 -0.049 0.000 1.129 27 L CA -1.203 53.627 54.840 -0.016 0.000 0.962 27 L CB 0.843 42.879 42.059 -0.038 0.000 1.565 27 L HN 0.236 nan 8.230 nan 0.000 0.389 28 N N -0.031 118.629 118.700 -0.068 0.000 2.456 28 N HA 0.669 5.409 4.740 -0.000 0.000 0.288 28 N C -0.590 174.861 175.510 -0.098 0.000 1.059 28 N CA 0.111 53.119 53.050 -0.069 0.000 0.946 28 N CB 1.790 40.237 38.487 -0.067 0.000 1.150 28 N HN 1.003 nan 8.380 nan 0.000 0.479 29 G N 0.913 109.671 108.800 -0.069 0.000 2.590 29 G HA2 0.414 4.374 3.960 -0.000 0.000 0.310 29 G HA3 0.414 4.374 3.960 -0.000 0.000 0.310 29 G C -0.786 174.113 174.900 -0.000 0.000 1.347 29 G CA -0.570 44.489 45.100 -0.068 0.000 0.963 29 G HN 0.453 nan 8.290 nan 0.000 0.494 30 L N 2.945 124.166 121.223 -0.002 0.000 2.278 30 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 30 L C -0.817 176.151 176.870 0.162 0.000 1.072 30 L CA -0.899 53.947 54.840 0.010 0.000 0.819 30 L CB 0.645 42.593 42.059 -0.185 0.000 1.176 30 L HN 0.631 nan 8.230 nan 0.000 0.435 31 W N 8.427 129.708 121.300 -0.031 0.000 2.298 31 W HA 0.454 5.114 4.660 -0.000 0.000 0.327 31 W C -1.730 174.809 176.519 0.033 0.000 0.988 31 W CA -1.338 56.010 57.345 0.005 0.000 1.448 31 W CB 0.306 29.764 29.460 -0.004 0.000 1.243 31 W HN 0.255 nan 8.180 nan 0.000 0.388 32 L N 7.962 129.410 121.223 0.376 0.000 2.305 32 L HA 0.297 4.637 4.340 -0.000 0.000 0.284 32 L C 0.628 177.670 176.870 0.287 0.000 1.013 32 L CA -0.645 54.329 54.840 0.224 0.000 0.819 32 L CB 1.359 43.515 42.059 0.162 0.000 1.227 32 L HN 0.341 nan 8.230 nan 0.000 0.417 33 D N 1.790 122.274 120.400 0.140 0.000 4.100 33 D HA -0.278 4.362 4.640 -0.000 0.000 0.138 33 D C 0.465 176.933 176.300 0.280 0.000 0.819 33 D CA 2.059 56.149 54.000 0.149 0.000 1.117 33 D CB -0.332 40.554 40.800 0.143 0.000 0.537 33 D HN 0.922 nan 8.370 nan 0.000 0.539 34 D N 0.146 120.670 120.400 0.205 0.000 2.501 34 D HA 0.111 4.751 4.640 -0.000 0.000 0.226 34 D C 0.784 177.130 176.300 0.076 0.000 1.198 34 D CA 0.771 54.873 54.000 0.170 0.000 0.830 34 D CB -0.149 40.705 40.800 0.090 0.000 1.014 34 D HN 0.427 nan 8.370 nan 0.000 0.496 35 T N -3.323 111.284 114.554 0.088 0.000 3.004 35 T HA 0.118 4.468 4.350 -0.000 0.000 0.266 35 T C 0.856 175.334 174.700 -0.371 0.000 0.986 35 T CA -0.211 61.792 62.100 -0.161 0.000 0.902 35 T CB 0.091 68.848 68.868 -0.185 0.000 1.118 35 T HN -0.033 nan 8.240 nan 0.000 0.522 36 V N 3.223 123.098 119.914 -0.065 0.000 5.885 36 V HA -0.230 3.890 4.120 -0.000 0.000 0.155 36 V C -0.133 175.834 176.094 -0.212 0.000 0.755 36 V CA 0.561 62.804 62.300 -0.094 0.000 0.552 36 V CB -2.050 29.602 31.823 -0.285 0.000 0.485 36 V HN 0.550 nan 8.190 nan 0.000 0.381 37 Y N 2.991 123.248 120.300 -0.072 0.000 2.298 37 Y HA 0.637 5.187 4.550 0.000 0.000 0.329 37 Y C 0.782 176.582 175.900 -0.167 0.000 1.293 37 Y CA 0.078 58.111 58.100 -0.111 0.000 1.388 37 Y CB 1.240 39.645 38.460 -0.091 0.000 1.309 37 Y HN 0.903 nan 8.280 nan 0.000 0.544 38 C N -0.159 119.119 119.300 -0.036 0.000 3.197 38 C HA 0.434 4.894 4.460 -0.000 0.000 0.343 38 C C -3.199 171.672 174.990 -0.197 0.000 1.291 38 C CA -1.991 56.932 59.018 -0.158 0.000 1.191 38 C CB 1.058 28.668 27.740 -0.218 0.000 1.444 38 C HN 0.529 nan 8.230 nan 0.000 0.468 39 P HA 0.235 nan 4.420 nan 0.000 0.268 39 P C -0.419 176.679 177.300 -0.337 0.000 1.205 39 P CA 0.195 63.106 63.100 -0.315 0.000 0.771 39 P CB 0.360 31.666 31.700 -0.657 0.000 0.858 40 R N 3.685 124.071 120.500 -0.190 0.000 4.680 40 R HA 0.049 4.389 4.340 -0.000 0.000 0.222 40 R C 0.327 176.560 176.300 -0.111 0.000 1.803 40 R CA 0.142 56.116 56.100 -0.210 0.000 1.560 40 R CB -0.884 29.243 30.300 -0.288 0.000 1.412 40 R HN 0.710 nan 8.270 nan 0.000 0.815 41 H N -1.890 117.211 119.070 0.051 0.000 3.627 41 H HA -0.025 4.531 4.556 0.000 0.000 0.262 41 H C 0.932 176.324 175.328 0.107 0.000 1.166 41 H CA -0.069 56.092 56.048 0.187 0.000 1.122 41 H CB -0.369 29.536 29.762 0.238 0.000 1.787 41 H HN 0.126 nan 8.280 nan 0.000 0.783 42 V N 3.007 122.868 119.914 -0.090 0.000 2.568 42 V HA -0.224 3.896 4.120 -0.000 0.000 0.253 42 V C 2.403 178.535 176.094 0.064 0.000 1.072 42 V CA 1.884 64.151 62.300 -0.054 0.000 1.084 42 V CB -0.738 30.970 31.823 -0.192 0.000 0.676 42 V HN 0.545 nan 8.190 nan 0.000 0.469 43 I N -0.701 119.936 120.570 0.113 0.000 2.286 43 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 43 I C 1.692 177.890 176.117 0.135 0.000 1.115 43 I CA 0.810 62.207 61.300 0.161 0.000 1.392 43 I CB -1.517 36.590 38.000 0.180 0.000 1.065 43 I HN 0.293 nan 8.210 nan 0.000 0.418 44 C N 1.903 121.295 119.300 0.152 0.000 2.767 44 C HA 0.257 4.717 4.460 -0.000 0.000 0.353 44 C C 0.935 175.973 174.990 0.080 0.000 1.376 44 C CA 0.129 59.212 59.018 0.109 0.000 2.284 44 C CB 0.179 27.991 27.740 0.120 0.000 2.535 44 C HN 0.542 nan 8.230 nan 0.000 0.745 45 T N 0.389 114.973 114.554 0.051 0.000 3.446 45 T HA 0.508 4.858 4.350 -0.000 0.000 0.289 45 T C 0.503 175.218 174.700 0.025 0.000 1.203 45 T CA 0.645 62.769 62.100 0.041 0.000 1.645 45 T CB 0.581 69.469 68.868 0.034 0.000 0.841 45 T HN 1.409 nan 8.240 nan 0.000 0.617 46 A N 1.811 124.646 122.820 0.025 0.000 1.693 46 A HA -0.250 4.070 4.320 -0.000 0.000 0.227 46 A C 1.522 179.105 177.584 -0.001 0.000 0.457 46 A CA 1.578 53.623 52.037 0.013 0.000 1.106 46 A CB -1.476 17.533 19.000 0.015 0.000 1.453 46 A HN 0.563 nan 8.150 nan 0.000 0.714 47 E N 0.706 120.903 120.200 -0.004 0.000 2.511 47 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 47 E C 0.539 177.120 176.600 -0.032 0.000 1.066 47 E CA 1.098 57.489 56.400 -0.015 0.000 0.871 47 E CB -0.375 29.317 29.700 -0.012 0.000 0.863 47 E HN 0.802 nan 8.360 nan 0.000 0.520 48 D N 0.239 120.617 120.400 -0.036 0.000 2.355 48 D HA -0.053 4.587 4.640 -0.000 0.000 0.218 48 D C 1.510 177.768 176.300 -0.069 0.000 1.004 48 D CA 0.589 54.544 54.000 -0.075 0.000 0.880 48 D CB -0.163 40.588 40.800 -0.082 0.000 0.911 48 D HN 0.244 nan 8.370 nan 0.000 0.528 49 M N -1.020 118.557 119.600 -0.038 0.000 7.319 49 M HA -0.424 4.056 4.480 -0.000 0.000 0.248 49 M C 0.844 177.121 176.300 -0.038 0.000 0.480 49 M CA 1.614 56.895 55.300 -0.030 0.000 1.311 49 M CB -0.895 31.690 32.600 -0.025 0.000 0.421 49 M HN -0.007 nan 8.290 nan 0.000 0.803 50 L N 0.008 121.211 121.223 -0.033 0.000 2.313 50 L HA 0.121 4.461 4.340 -0.000 0.000 0.214 50 L C 0.978 177.822 176.870 -0.044 0.000 1.119 50 L CA 1.290 56.111 54.840 -0.031 0.000 0.809 50 L CB -0.436 41.610 42.059 -0.021 0.000 0.933 50 L HN 0.582 nan 8.230 nan 0.000 0.449 51 N N 0.379 119.045 118.700 -0.057 0.000 2.569 51 N HA 0.263 5.003 4.740 -0.000 0.000 0.254 51 N C -2.672 172.765 175.510 -0.122 0.000 1.004 51 N CA -1.511 51.494 53.050 -0.075 0.000 0.904 51 N CB 1.576 40.030 38.487 -0.056 0.000 1.165 51 N HN -0.185 nan 8.380 nan 0.000 0.513 52 P HA 0.224 nan 4.420 nan 0.000 0.296 52 P C -1.430 175.633 177.300 -0.396 0.000 1.306 52 P CA -0.429 62.449 63.100 -0.371 0.000 0.818 52 P CB 1.176 32.521 31.700 -0.592 0.000 0.969 53 N N 2.575 121.081 118.700 -0.324 0.000 2.469 53 N HA 0.201 4.941 4.740 -0.000 0.000 0.253 53 N C 0.075 175.466 175.510 -0.199 0.000 0.970 53 N CA -0.339 52.590 53.050 -0.202 0.000 0.940 53 N CB 0.558 38.989 38.487 -0.094 0.000 1.128 53 N HN 0.261 nan 8.380 nan 0.000 0.503 54 Y N 2.038 122.348 120.300 0.017 0.000 2.280 54 Y HA 0.021 4.570 4.550 -0.000 0.000 0.267 54 Y C 1.789 177.701 175.900 0.020 0.000 1.070 54 Y CA 0.583 58.697 58.100 0.024 0.000 1.079 54 Y CB -0.490 37.988 38.460 0.030 0.000 1.026 54 Y HN 0.499 nan 8.280 nan 0.000 0.479 55 E N 0.474 120.801 120.200 0.212 0.000 2.348 55 E HA -0.281 4.069 4.350 -0.000 0.000 0.234 55 E C 1.201 177.853 176.600 0.087 0.000 1.110 55 E CA 2.053 58.524 56.400 0.119 0.000 0.987 55 E CB -0.682 29.067 29.700 0.083 0.000 0.834 55 E HN 0.659 nan 8.360 nan 0.000 0.468 56 D N -0.437 120.004 120.400 0.069 0.000 2.328 56 D HA -0.038 4.602 4.640 -0.000 0.000 0.226 56 D C 1.054 177.377 176.300 0.039 0.000 1.066 56 D CA -0.027 53.999 54.000 0.044 0.000 0.861 56 D CB -0.041 40.775 40.800 0.028 0.000 0.912 56 D HN 0.119 nan 8.370 nan 0.000 0.521 57 L N 0.405 121.661 121.223 0.056 0.000 2.633 57 L HA 0.059 4.399 4.340 -0.000 0.000 0.235 57 L C 0.286 177.162 176.870 0.011 0.000 1.163 57 L CA 0.818 55.683 54.840 0.042 0.000 0.859 57 L CB -0.990 41.116 42.059 0.080 0.000 0.973 57 L HN 0.248 nan 8.230 nan 0.000 0.451 58 L N -3.330 117.897 121.223 0.007 0.000 2.596 58 L HA 0.411 4.751 4.340 -0.000 0.000 0.265 58 L C -0.265 176.612 176.870 0.011 0.000 0.962 58 L CA -0.172 54.657 54.840 -0.019 0.000 0.891 58 L CB 1.015 43.017 42.059 -0.096 0.000 1.248 58 L HN -0.145 nan 8.230 nan 0.000 0.410 59 I N 2.377 122.951 120.570 0.007 0.000 4.082 59 I HA 0.358 4.528 4.170 -0.000 0.000 0.337 59 I C 1.736 177.849 176.117 -0.006 0.000 1.352 59 I CA 0.536 61.843 61.300 0.013 0.000 1.097 59 I CB -0.287 37.723 38.000 0.017 0.000 1.048 59 I HN 0.726 nan 8.210 nan 0.000 0.393 60 R N 2.065 122.553 120.500 -0.020 0.000 2.080 60 R HA -0.068 4.271 4.340 -0.000 0.000 0.236 60 R C 1.372 177.635 176.300 -0.062 0.000 1.137 60 R CA 1.577 57.659 56.100 -0.030 0.000 0.943 60 R CB -0.577 29.707 30.300 -0.026 0.000 0.846 60 R HN 0.401 nan 8.270 nan 0.000 0.431 61 K N 0.039 120.359 120.400 -0.134 0.000 2.564 61 K HA 0.185 4.505 4.320 -0.000 0.000 0.205 61 K C -0.452 175.890 176.600 -0.429 0.000 1.053 61 K CA -0.128 56.007 56.287 -0.253 0.000 1.072 61 K CB 0.445 32.770 32.500 -0.291 0.000 0.822 61 K HN -0.222 nan 8.250 nan 0.000 0.497 62 S N 3.324 118.872 115.700 -0.253 0.000 3.897 62 S HA -0.118 4.352 4.470 -0.000 0.000 0.466 62 S C 0.066 174.329 174.600 -0.562 0.000 1.095 62 S CA 0.594 58.701 58.200 -0.156 0.000 1.179 62 S CB -0.638 62.556 63.200 -0.009 0.000 0.777 62 S HN 0.573 nan 8.310 nan 0.000 0.521 63 N N 2.322 120.776 118.700 -0.410 0.000 4.403 63 N HA -0.290 4.450 4.740 -0.000 0.000 0.268 63 N C 0.906 175.786 175.510 -1.050 0.000 0.885 63 N CA 1.533 54.231 53.050 -0.587 0.000 1.067 63 N CB -0.680 37.638 38.487 -0.281 0.000 0.764 63 N HN 1.106 nan 8.380 nan 0.000 0.634 64 H N -3.940 115.051 119.070 -0.132 0.000 3.427 64 H HA -0.244 4.312 4.556 -0.000 0.000 0.265 64 H C 0.379 175.626 175.328 -0.134 0.000 1.033 64 H CA 1.683 57.673 56.048 -0.097 0.000 1.207 64 H CB -2.019 27.704 29.762 -0.065 0.000 1.286 64 H HN 0.494 nan 8.280 nan 0.000 0.320 65 S N -0.104 115.420 115.700 -0.292 0.000 2.583 65 S HA 0.443 4.913 4.470 -0.000 0.000 0.239 65 S C 0.006 174.545 174.600 -0.102 0.000 0.966 65 S CA -0.658 57.414 58.200 -0.213 0.000 0.973 65 S CB -0.260 62.756 63.200 -0.307 0.000 0.794 65 S HN 0.381 nan 8.310 nan 0.000 0.463 66 F N 1.808 121.730 119.950 -0.046 0.000 2.434 66 F HA 0.363 4.890 4.527 0.000 0.000 0.355 66 F C 0.824 176.594 175.800 -0.048 0.000 1.115 66 F CA -1.406 56.557 58.000 -0.061 0.000 1.010 66 F CB 1.459 40.406 39.000 -0.088 0.000 1.234 66 F HN 0.062 nan 8.300 nan 0.000 0.439 67 L N 5.862 127.173 121.223 0.146 0.000 1.937 67 L HA -0.039 4.301 4.340 -0.000 0.000 0.213 67 L C 1.022 177.892 176.870 -0.000 0.000 1.077 67 L CA 1.748 56.620 54.840 0.054 0.000 0.758 67 L CB -0.469 41.610 42.059 0.033 0.000 0.888 67 L HN 0.464 nan 8.230 nan 0.000 0.433 68 V N 0.175 120.061 119.914 -0.047 0.000 3.927 68 V HA -0.235 3.885 4.120 -0.000 0.000 0.495 68 V C -0.527 175.489 176.094 -0.131 0.000 0.682 68 V CA 1.363 63.589 62.300 -0.124 0.000 1.978 68 V CB -1.731 29.976 31.823 -0.193 0.000 2.375 68 V HN 1.040 nan 8.190 nan 0.000 0.506 69 Q N 4.525 124.262 119.800 -0.104 0.000 2.372 69 Q HA 0.864 5.204 4.340 -0.000 0.000 0.273 69 Q C -0.445 175.529 176.000 -0.042 0.000 1.078 69 Q CA -0.327 55.434 55.803 -0.070 0.000 0.806 69 Q CB 2.317 31.042 28.738 -0.022 0.000 1.332 69 Q HN 2.149 nan 8.270 nan 0.000 0.435 70 A N 1.855 124.672 122.820 -0.005 0.000 2.454 70 A HA 0.851 5.171 4.320 -0.000 0.000 0.302 70 A C 0.537 178.193 177.584 0.120 0.000 1.079 70 A CA 0.167 52.270 52.037 0.110 0.000 0.731 70 A CB 1.196 20.371 19.000 0.291 0.000 1.299 70 A HN 1.127 nan 8.150 nan 0.000 0.413 71 G N 1.202 110.076 108.800 0.124 0.000 2.952 71 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.346 71 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.346 71 G C 0.749 175.689 174.900 0.066 0.000 1.191 71 G CA 1.336 46.491 45.100 0.091 0.000 0.961 71 G HN 1.274 nan 8.290 nan 0.000 0.588 72 N N -0.528 118.207 118.700 0.059 0.000 1.899 72 N HA 0.104 4.844 4.740 -0.000 0.000 0.223 72 N C 1.168 176.699 175.510 0.035 0.000 1.411 72 N CA 0.818 53.894 53.050 0.042 0.000 0.737 72 N CB 0.961 39.470 38.487 0.037 0.000 1.100 72 N HN 0.763 nan 8.380 nan 0.000 0.527 73 V N -0.040 119.901 119.914 0.044 0.000 3.857 73 V HA 0.328 4.448 4.120 -0.000 0.000 0.275 73 V C 0.451 176.555 176.094 0.016 0.000 0.992 73 V CA -0.051 62.270 62.300 0.036 0.000 0.998 73 V CB 0.340 32.194 31.823 0.051 0.000 1.234 73 V HN 0.098 nan 8.190 nan 0.000 0.438 74 Q N -1.165 118.635 119.800 -0.000 0.000 2.605 74 Q HA 0.650 4.990 4.340 -0.000 0.000 0.296 74 Q C -1.933 174.019 176.000 -0.080 0.000 1.056 74 Q CA -0.975 54.804 55.803 -0.040 0.000 0.778 74 Q CB 2.363 31.089 28.738 -0.021 0.000 1.497 74 Q HN 0.756 nan 8.270 nan 0.000 0.443 75 L N 2.688 123.832 121.223 -0.131 0.000 2.372 75 L HA 0.545 4.885 4.340 -0.000 0.000 0.273 75 L C -0.503 176.315 176.870 -0.087 0.000 0.989 75 L CA -0.650 54.094 54.840 -0.160 0.000 0.841 75 L CB 1.612 43.464 42.059 -0.344 0.000 1.225 75 L HN 0.581 nan 8.230 nan 0.000 0.414 76 R N 1.923 122.397 120.500 -0.043 0.000 2.538 76 R HA 0.149 4.489 4.340 -0.000 0.000 0.282 76 R C -0.515 175.776 176.300 -0.015 0.000 1.009 76 R CA -0.197 55.896 56.100 -0.011 0.000 1.063 76 R CB 0.607 30.909 30.300 0.003 0.000 0.945 76 R HN 0.327 nan 8.270 nan 0.000 0.414 77 V N 5.525 125.451 119.914 0.019 0.000 2.304 77 V HA 0.116 4.236 4.120 -0.000 0.000 0.262 77 V C 1.278 177.394 176.094 0.038 0.000 1.061 77 V CA -0.305 62.017 62.300 0.037 0.000 0.872 77 V CB 0.361 32.260 31.823 0.126 0.000 1.077 77 V HN 0.778 nan 8.190 nan 0.000 0.480 78 I N 1.256 121.830 120.570 0.007 0.000 3.806 78 I HA 0.676 4.846 4.170 -0.000 0.000 0.321 78 I C 0.598 176.691 176.117 -0.040 0.000 1.315 78 I CA 0.329 61.625 61.300 -0.008 0.000 1.148 78 I CB -0.140 37.853 38.000 -0.011 0.000 1.028 78 I HN 0.625 nan 8.210 nan 0.000 0.415 79 G N 1.100 109.876 108.800 -0.040 0.000 2.428 79 G HA2 0.454 4.414 3.960 -0.000 0.000 0.304 79 G HA3 0.454 4.414 3.960 -0.000 0.000 0.304 79 G C -1.553 173.317 174.900 -0.049 0.000 1.303 79 G CA -0.390 44.631 45.100 -0.131 0.000 0.825 79 G HN 0.673 nan 8.290 nan 0.000 0.484 80 H N -1.895 117.172 119.070 -0.005 0.000 3.249 80 H HA 0.476 5.032 4.556 0.000 0.000 0.327 80 H C -1.669 173.662 175.328 0.005 0.000 1.498 80 H CA -0.359 55.701 56.048 0.020 0.000 1.637 80 H CB 0.164 30.005 29.762 0.132 0.000 2.475 80 H HN 0.726 nan 8.280 nan 0.000 0.370 81 S N 4.182 119.956 115.700 0.122 0.000 2.566 81 S HA 0.400 4.870 4.470 -0.000 0.000 0.298 81 S C 0.319 174.962 174.600 0.072 0.000 1.083 81 S CA -1.125 57.124 58.200 0.082 0.000 0.978 81 S CB 2.451 65.664 63.200 0.023 0.000 1.073 81 S HN 0.707 nan 8.310 nan 0.000 0.491 82 M N 2.900 122.537 119.600 0.062 0.000 3.347 82 M HA 0.195 4.675 4.480 -0.000 0.000 0.260 82 M C -0.076 176.231 176.300 0.011 0.000 1.362 82 M CA -0.462 54.855 55.300 0.028 0.000 1.497 82 M CB -0.205 32.411 32.600 0.028 0.000 1.080 82 M HN 0.811 nan 8.290 nan 0.000 0.592 83 Q N 4.285 124.096 119.800 0.018 0.000 2.282 83 Q HA -0.026 4.314 4.340 -0.000 0.000 0.276 83 Q C 0.557 176.555 176.000 -0.003 0.000 1.198 83 Q CA 0.912 56.733 55.803 0.030 0.000 0.943 83 Q CB 0.054 28.842 28.738 0.083 0.000 1.275 83 Q HN 0.738 nan 8.270 nan 0.000 0.424 84 N N 2.108 120.801 118.700 -0.012 0.000 1.537 84 N HA -0.371 4.369 4.740 -0.000 0.000 0.143 84 N C 0.098 175.561 175.510 -0.079 0.000 0.407 84 N CA 2.233 55.262 53.050 -0.036 0.000 1.184 84 N CB -1.283 37.183 38.487 -0.036 0.000 1.383 84 N HN 0.695 nan 8.380 nan 0.000 0.425 85 C N 1.907 121.150 119.300 -0.095 0.000 2.884 85 C HA 0.451 4.911 4.460 -0.000 0.000 0.287 85 C C 0.844 175.763 174.990 -0.118 0.000 1.310 85 C CA -0.552 58.376 59.018 -0.151 0.000 1.725 85 C CB -1.652 25.998 27.740 -0.149 0.000 2.060 85 C HN 0.346 nan 8.230 nan 0.000 0.618 86 L N -1.559 119.620 121.223 -0.073 0.000 2.357 86 L HA 0.877 5.217 4.340 -0.000 0.000 0.244 86 L C -1.254 175.584 176.870 -0.053 0.000 1.115 86 L CA -1.084 53.728 54.840 -0.046 0.000 0.919 86 L CB 1.216 43.279 42.059 0.007 0.000 1.532 86 L HN -0.080 nan 8.230 nan 0.000 0.416 87 L N -0.700 120.480 121.223 -0.071 0.000 2.404 87 L HA 0.655 4.995 4.340 -0.000 0.000 0.272 87 L C -0.337 176.458 176.870 -0.124 0.000 0.980 87 L CA -0.653 54.140 54.840 -0.079 0.000 0.836 87 L CB 1.545 43.537 42.059 -0.111 0.000 1.238 87 L HN 0.656 nan 8.230 nan 0.000 0.408 88 R N 3.667 124.088 120.500 -0.131 0.000 2.489 88 R HA 0.404 4.744 4.340 -0.000 0.000 0.287 88 R C -0.609 175.564 176.300 -0.212 0.000 1.053 88 R CA -0.160 55.737 56.100 -0.339 0.000 1.036 88 R CB 0.598 30.729 30.300 -0.281 0.000 0.966 88 R HN 0.858 nan 8.270 nan 0.000 0.432 89 L N 5.651 126.717 121.223 -0.261 0.000 2.960 89 L HA 0.238 4.578 4.340 -0.000 0.000 0.274 89 L C -0.238 176.565 176.870 -0.111 0.000 1.327 89 L CA -0.744 54.022 54.840 -0.125 0.000 0.860 89 L CB 0.606 42.568 42.059 -0.162 0.000 1.239 89 L HN 0.632 nan 8.230 nan 0.000 0.551 90 K N 2.268 122.603 120.400 -0.109 0.000 2.441 90 K HA -0.087 4.233 4.320 -0.000 0.000 0.256 90 K C -0.134 176.433 176.600 -0.055 0.000 1.051 90 K CA 0.580 56.821 56.287 -0.076 0.000 1.154 90 K CB 0.330 32.795 32.500 -0.058 0.000 0.768 90 K HN 0.280 nan 8.250 nan 0.000 0.482 91 V N -0.610 119.275 119.914 -0.048 0.000 2.789 91 V HA 0.143 4.263 4.120 -0.000 0.000 0.311 91 V C 1.345 177.434 176.094 -0.007 0.000 1.073 91 V CA -0.982 61.286 62.300 -0.053 0.000 0.921 91 V CB 1.932 33.668 31.823 -0.146 0.000 1.009 91 V HN 0.721 nan 8.190 nan 0.000 0.426 92 D N 2.574 122.969 120.400 -0.007 0.000 2.204 92 D HA -0.224 4.416 4.640 -0.000 0.000 0.189 92 D C 1.018 177.347 176.300 0.047 0.000 1.006 92 D CA 2.523 56.533 54.000 0.016 0.000 0.855 92 D CB -0.769 40.038 40.800 0.011 0.000 0.946 92 D HN 0.994 nan 8.370 nan 0.000 0.448 93 T N -2.693 111.904 114.554 0.072 0.000 2.824 93 T HA 0.512 4.862 4.350 -0.000 0.000 0.280 93 T C -0.129 174.726 174.700 0.259 0.000 0.995 93 T CA -0.821 61.362 62.100 0.138 0.000 1.009 93 T CB 2.073 71.028 68.868 0.146 0.000 0.955 93 T HN 0.106 nan 8.240 nan 0.000 0.452 94 S N 1.714 117.550 115.700 0.226 0.000 2.652 94 S HA 0.361 4.830 4.470 -0.000 0.000 0.270 94 S C 0.104 174.826 174.600 0.204 0.000 1.243 94 S CA -0.737 57.614 58.200 0.251 0.000 0.999 94 S CB 0.227 63.497 63.200 0.116 0.000 0.973 94 S HN 0.883 nan 8.310 nan 0.000 0.544 95 N N 2.253 120.921 118.700 -0.053 0.000 2.420 95 N HA 0.341 5.081 4.740 -0.000 0.000 0.249 95 N C -1.463 173.824 175.510 -0.372 0.000 1.033 95 N CA -2.005 50.652 53.050 -0.655 0.000 0.944 95 N CB 1.240 38.805 38.487 -1.537 0.000 1.113 95 N HN 0.263 nan 8.380 nan 0.000 0.502 96 P HA -0.177 nan 4.420 nan 0.000 0.221 96 P C -0.213 176.995 177.300 -0.154 0.000 1.145 96 P CA 1.386 64.395 63.100 -0.153 0.000 0.795 96 P CB 0.096 31.732 31.700 -0.108 0.000 0.775 97 K N -1.295 118.972 120.400 -0.222 0.000 2.537 97 K HA 0.205 4.525 4.320 -0.000 0.000 0.206 97 K C -0.284 176.231 176.600 -0.142 0.000 1.041 97 K CA -0.208 55.983 56.287 -0.161 0.000 1.090 97 K CB -0.444 31.963 32.500 -0.155 0.000 0.833 97 K HN -0.196 nan 8.250 nan 0.000 0.493 98 T N 5.798 120.267 114.554 -0.142 0.000 2.775 98 T HA 0.113 4.463 4.350 -0.000 0.000 0.281 98 T C -2.069 172.649 174.700 0.030 0.000 0.908 98 T CA -0.778 61.294 62.100 -0.046 0.000 1.123 98 T CB 0.325 69.180 68.868 -0.023 0.000 0.879 98 T HN 0.286 nan 8.240 nan 0.000 0.547 99 P HA 0.157 nan 4.420 nan 0.000 0.271 99 P C 0.033 177.400 177.300 0.112 0.000 1.216 99 P CA -0.603 62.531 63.100 0.058 0.000 0.771 99 P CB 0.754 32.475 31.700 0.036 0.000 0.864 100 K N 3.414 123.822 120.400 0.013 0.000 2.547 100 K HA -0.124 4.196 4.320 -0.000 0.000 0.275 100 K C -0.671 175.969 176.600 0.067 0.000 1.001 100 K CA 0.842 57.105 56.287 -0.041 0.000 1.111 100 K CB -0.357 32.120 32.500 -0.038 0.000 0.832 100 K HN 0.547 nan 8.250 nan 0.000 0.485 101 Y N 0.895 121.221 120.300 0.042 0.000 2.519 101 Y HA 0.431 4.981 4.550 0.000 0.000 0.336 101 Y C -1.119 174.850 175.900 0.115 0.000 1.089 101 Y CA -1.355 56.810 58.100 0.109 0.000 1.025 101 Y CB 0.951 39.580 38.460 0.282 0.000 1.318 101 Y HN 0.433 nan 8.280 nan 0.000 0.452 102 K N 2.333 122.991 120.400 0.430 0.000 2.399 102 K HA 0.603 4.923 4.320 -0.000 0.000 0.247 102 K C -1.559 175.470 176.600 0.714 0.000 1.036 102 K CA -0.800 55.727 56.287 0.400 0.000 0.977 102 K CB 1.128 33.770 32.500 0.238 0.000 1.272 102 K HN 0.747 nan 8.250 nan 0.000 0.501 103 F N 1.251 121.336 119.950 0.224 0.000 2.617 103 F HA 0.230 4.757 4.527 0.000 0.000 0.325 103 F C -0.519 175.341 175.800 0.099 0.000 1.179 103 F CA -1.081 57.007 58.000 0.146 0.000 0.965 103 F CB 1.876 40.914 39.000 0.064 0.000 1.232 103 F HN 0.185 nan 8.300 nan 0.000 0.461 104 V N 1.575 121.592 119.914 0.173 0.000 3.046 104 V HA 0.668 4.788 4.120 -0.000 0.000 0.316 104 V C -1.009 175.131 176.094 0.077 0.000 1.104 104 V CA -1.168 61.206 62.300 0.122 0.000 1.006 104 V CB 2.107 34.003 31.823 0.122 0.000 1.058 104 V HN 0.796 nan 8.190 nan 0.000 0.440 105 R N 2.656 123.207 120.500 0.084 0.000 2.272 105 R HA 0.529 4.869 4.340 -0.000 0.000 0.323 105 R C -0.366 176.052 176.300 0.196 0.000 1.002 105 R CA -0.595 55.568 56.100 0.105 0.000 0.900 105 R CB 0.803 31.092 30.300 -0.018 0.000 1.151 105 R HN 0.939 nan 8.270 nan 0.000 0.507 106 I N 3.151 123.893 120.570 0.287 0.000 3.138 106 I HA 0.065 4.235 4.170 -0.000 0.000 0.288 106 I C -0.505 175.776 176.117 0.274 0.000 1.148 106 I CA 0.211 61.627 61.300 0.192 0.000 1.315 106 I CB 1.127 39.154 38.000 0.045 0.000 1.426 106 I HN 0.809 nan 8.210 nan 0.000 0.615 107 Q N 4.920 124.833 119.800 0.188 0.000 2.397 107 Q HA 0.594 4.934 4.340 -0.000 0.000 0.275 107 Q C -2.707 173.381 176.000 0.147 0.000 1.090 107 Q CA -2.108 53.816 55.803 0.201 0.000 0.809 107 Q CB 1.194 30.027 28.738 0.160 0.000 1.362 107 Q HN 0.331 nan 8.270 nan 0.000 0.431 108 P HA -0.028 nan 4.420 nan 0.000 0.263 108 P C 0.572 177.899 177.300 0.045 0.000 1.168 108 P CA 1.970 65.102 63.100 0.052 0.000 0.759 108 P CB 0.307 31.980 31.700 -0.046 0.000 0.782 109 G N 1.218 110.038 108.800 0.033 0.000 2.211 109 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.201 109 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.201 109 G C -0.024 174.904 174.900 0.045 0.000 0.997 109 G CA -0.433 44.686 45.100 0.031 0.000 0.652 109 G HN 0.554 nan 8.290 nan 0.000 0.500 110 Q N 0.473 120.316 119.800 0.071 0.000 2.359 110 Q HA 0.664 5.004 4.340 -0.000 0.000 0.275 110 Q C -0.057 176.021 176.000 0.130 0.000 1.082 110 Q CA -0.106 55.753 55.803 0.093 0.000 0.849 110 Q CB 2.065 30.869 28.738 0.110 0.000 1.377 110 Q HN 0.428 nan 8.270 nan 0.000 0.452 111 T N -1.501 113.121 114.554 0.113 0.000 2.942 111 T HA 0.837 5.187 4.350 -0.000 0.000 0.289 111 T C -0.671 174.126 174.700 0.161 0.000 1.044 111 T CA -0.752 61.368 62.100 0.034 0.000 1.023 111 T CB 0.901 69.721 68.868 -0.081 0.000 1.123 111 T HN 0.557 nan 8.240 nan 0.000 0.512 112 F N -1.846 118.021 119.950 -0.138 0.000 2.775 112 F HA 0.546 5.073 4.527 0.000 0.000 0.339 112 F C -0.724 174.894 175.800 -0.303 0.000 1.159 112 F CA -1.214 56.682 58.000 -0.173 0.000 1.145 112 F CB 0.108 39.033 39.000 -0.125 0.000 1.408 112 F HN 0.601 nan 8.300 nan 0.000 0.597 113 S N 2.320 117.777 115.700 -0.405 0.000 2.563 113 S HA 0.348 4.818 4.470 -0.000 0.000 0.294 113 S C -0.012 174.270 174.600 -0.529 0.000 1.279 113 S CA -0.418 57.423 58.200 -0.599 0.000 1.069 113 S CB 0.978 63.692 63.200 -0.811 0.000 0.828 113 S HN 0.564 nan 8.310 nan 0.000 0.497 114 V N 4.017 123.609 119.914 -0.537 0.000 2.547 114 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 114 V C -0.248 175.632 176.094 -0.357 0.000 1.040 114 V CA -0.728 61.352 62.300 -0.367 0.000 0.913 114 V CB 1.647 33.147 31.823 -0.538 0.000 0.992 114 V HN 0.702 nan 8.190 nan 0.000 0.449 115 L N 5.408 126.618 121.223 -0.023 0.000 2.387 115 L HA 0.732 5.072 4.340 -0.000 0.000 0.259 115 L C 0.438 177.300 176.870 -0.013 0.000 1.050 115 L CA -0.205 54.641 54.840 0.010 0.000 0.922 115 L CB 0.664 42.843 42.059 0.200 0.000 1.280 115 L HN 0.688 nan 8.230 nan 0.000 0.449 116 A N 4.000 126.771 122.820 -0.081 0.000 2.484 116 A HA 0.454 4.774 4.320 -0.000 0.000 0.268 116 A C -0.050 177.414 177.584 -0.200 0.000 1.114 116 A CA -0.084 51.924 52.037 -0.048 0.000 0.780 116 A CB -0.516 18.511 19.000 0.045 0.000 1.061 116 A HN 0.765 nan 8.150 nan 0.000 0.505 117 C N 1.984 121.094 119.300 -0.317 0.000 2.493 117 C HA 0.697 5.157 4.460 -0.000 0.000 0.326 117 C C -0.904 173.762 174.990 -0.539 0.000 1.200 117 C CA -0.540 58.304 59.018 -0.290 0.000 1.739 117 C CB 0.486 28.167 27.740 -0.098 0.000 2.300 117 C HN 0.761 nan 8.230 nan 0.000 0.500 118 Y N 1.479 121.829 120.300 0.083 0.000 2.363 118 Y HA 0.343 4.893 4.550 -0.000 0.000 0.325 118 Y C 0.431 176.364 175.900 0.056 0.000 0.984 118 Y CA -0.710 57.435 58.100 0.074 0.000 1.248 118 Y CB 0.150 38.657 38.460 0.079 0.000 1.116 118 Y HN 0.932 nan 8.280 nan 0.000 0.470 119 N N 1.541 120.330 118.700 0.150 0.000 2.858 119 N HA -0.151 4.589 4.740 -0.000 0.000 0.247 119 N C 0.933 176.483 175.510 0.067 0.000 1.092 119 N CA 0.326 53.433 53.050 0.096 0.000 0.675 119 N CB -1.025 37.524 38.487 0.103 0.000 0.959 119 N HN 1.161 nan 8.380 nan 0.000 0.558 120 G N -0.798 108.028 108.800 0.043 0.000 2.205 120 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.269 120 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.269 120 G C 0.057 174.989 174.900 0.053 0.000 0.977 120 G CA 0.837 45.961 45.100 0.041 0.000 0.652 120 G HN 0.765 nan 8.290 nan 0.000 0.539 121 S N 1.101 116.836 115.700 0.060 0.000 2.454 121 S HA 0.722 5.192 4.470 -0.000 0.000 0.306 121 S C -2.353 172.282 174.600 0.058 0.000 1.100 121 S CA -1.316 56.923 58.200 0.066 0.000 1.087 121 S CB 2.002 65.251 63.200 0.082 0.000 1.019 121 S HN 0.131 nan 8.310 nan 0.000 0.480 122 P HA 0.341 nan 4.420 nan 0.000 0.276 122 P C -0.094 177.249 177.300 0.072 0.000 1.244 122 P CA -0.404 62.720 63.100 0.040 0.000 0.801 122 P CB 1.157 32.880 31.700 0.038 0.000 1.006 123 S N -0.512 115.239 115.700 0.084 0.000 2.692 123 S HA 0.509 4.979 4.470 -0.000 0.000 0.269 123 S C 0.597 175.261 174.600 0.106 0.000 1.080 123 S CA 0.261 58.535 58.200 0.122 0.000 1.058 123 S CB -0.123 63.205 63.200 0.214 0.000 0.982 123 S HN 0.686 nan 8.310 nan 0.000 0.534 124 G N 0.632 109.489 108.800 0.094 0.000 2.646 124 G HA2 0.594 4.554 3.960 -0.000 0.000 0.291 124 G HA3 0.594 4.554 3.960 -0.000 0.000 0.291 124 G C -1.894 173.026 174.900 0.034 0.000 1.445 124 G CA -0.122 45.033 45.100 0.091 0.000 0.814 124 G HN 0.940 nan 8.290 nan 0.000 0.495 125 V N 0.099 120.027 119.914 0.023 0.000 3.040 125 V HA 1.012 5.132 4.120 -0.000 0.000 0.312 125 V C -1.515 174.539 176.094 -0.066 0.000 1.115 125 V CA -0.854 61.371 62.300 -0.126 0.000 0.998 125 V CB 1.851 33.653 31.823 -0.035 0.000 1.042 125 V HN 1.853 nan 8.190 nan 0.000 0.433 126 Y N 1.034 121.244 120.300 -0.150 0.000 2.765 126 Y HA 0.692 5.242 4.550 0.000 0.000 0.350 126 Y C -0.952 174.769 175.900 -0.299 0.000 1.196 126 Y CA -1.160 56.815 58.100 -0.209 0.000 1.119 126 Y CB 0.692 39.029 38.460 -0.206 0.000 1.368 126 Y HN 0.691 nan 8.280 nan 0.000 0.463 127 Q N 0.450 120.208 119.800 -0.071 0.000 2.382 127 Q HA 0.700 5.040 4.340 -0.000 0.000 0.229 127 Q C -1.245 174.598 176.000 -0.261 0.000 1.006 127 Q CA 0.251 55.906 55.803 -0.246 0.000 0.916 127 Q CB 1.259 29.853 28.738 -0.240 0.000 1.235 127 Q HN 0.828 nan 8.270 nan 0.000 0.512 128 C N 0.789 119.779 119.300 -0.517 0.000 3.171 128 C HA 0.837 5.297 4.460 -0.000 0.000 0.336 128 C C -1.259 173.390 174.990 -0.568 0.000 1.198 128 C CA -0.658 58.009 59.018 -0.586 0.000 1.319 128 C CB 1.482 28.683 27.740 -0.899 0.000 1.682 128 C HN 0.834 nan 8.230 nan 0.000 0.497 129 A N 3.020 125.668 122.820 -0.287 0.000 2.330 129 A HA 0.780 5.100 4.320 -0.000 0.000 0.327 129 A C -0.486 177.106 177.584 0.013 0.000 1.155 129 A CA -0.435 51.533 52.037 -0.115 0.000 0.803 129 A CB 0.895 19.845 19.000 -0.083 0.000 1.208 129 A HN 0.923 nan 8.150 nan 0.000 0.477 130 M N 3.869 123.547 119.600 0.131 0.000 2.341 130 M HA 0.217 4.697 4.480 -0.000 0.000 0.336 130 M C 0.296 176.625 176.300 0.049 0.000 1.489 130 M CA -0.318 55.060 55.300 0.130 0.000 1.278 130 M CB -0.392 32.271 32.600 0.105 0.000 1.657 130 M HN 0.592 nan 8.290 nan 0.000 0.455 131 R N 6.621 127.143 120.500 0.037 0.000 2.679 131 R HA 0.159 4.499 4.340 -0.000 0.000 0.268 131 R C -1.712 174.535 176.300 -0.089 0.000 1.044 131 R CA -1.629 54.465 56.100 -0.009 0.000 1.105 131 R CB -0.595 29.714 30.300 0.015 0.000 0.989 131 R HN 0.486 nan 8.270 nan 0.000 0.447 132 P HA -0.118 nan 4.420 nan 0.000 0.236 132 P C 0.404 177.517 177.300 -0.311 0.000 1.172 132 P CA 0.987 63.967 63.100 -0.200 0.000 0.759 132 P CB 0.141 31.791 31.700 -0.083 0.000 0.843 133 N N -0.530 118.083 118.700 -0.145 0.000 2.336 133 N HA -0.130 4.610 4.740 -0.000 0.000 0.189 133 N C 0.412 176.039 175.510 0.196 0.000 1.113 133 N CA -0.168 52.893 53.050 0.018 0.000 0.858 133 N CB -1.101 37.445 38.487 0.099 0.000 0.970 133 N HN 0.129 nan 8.380 nan 0.000 0.471 134 H N -1.172 118.049 119.070 0.252 0.000 2.936 134 H HA -0.135 4.421 4.556 0.000 0.000 0.276 134 H C -0.457 175.156 175.328 0.474 0.000 1.216 134 H CA 1.277 57.544 56.048 0.366 0.000 1.132 134 H CB -2.558 27.428 29.762 0.372 0.000 1.303 134 H HN 0.644 nan 8.280 nan 0.000 0.370 135 T N -1.359 113.412 114.554 0.362 0.000 2.942 135 T HA 0.758 5.108 4.350 -0.000 0.000 0.289 135 T C 0.627 175.462 174.700 0.225 0.000 1.044 135 T CA -0.725 61.537 62.100 0.271 0.000 1.023 135 T CB 3.076 72.039 68.868 0.157 0.000 1.123 135 T HN 0.391 nan 8.240 nan 0.000 0.512 136 I N -1.653 119.070 120.570 0.256 0.000 2.646 136 I HA 0.644 4.814 4.170 -0.000 0.000 0.299 136 I C -0.801 175.437 176.117 0.202 0.000 1.036 136 I CA -1.327 60.087 61.300 0.189 0.000 1.074 136 I CB 2.187 40.290 38.000 0.172 0.000 1.258 136 I HN 0.516 nan 8.210 nan 0.000 0.430 137 K N 4.694 125.139 120.400 0.074 0.000 2.244 137 K HA 0.531 4.851 4.320 -0.000 0.000 0.263 137 K C 0.021 176.626 176.600 0.009 0.000 1.103 137 K CA -0.280 56.028 56.287 0.034 0.000 0.966 137 K CB 1.301 33.773 32.500 -0.047 0.000 1.429 137 K HN 0.920 nan 8.250 nan 0.000 0.434 138 G N -0.008 108.911 108.800 0.199 0.000 3.209 138 G HA2 0.301 4.261 3.960 -0.000 0.000 0.236 138 G HA3 0.301 4.261 3.960 -0.000 0.000 0.236 138 G C -1.107 173.639 174.900 -0.256 0.000 1.329 138 G CA -0.484 44.496 45.100 -0.199 0.000 1.015 138 G HN 0.276 nan 8.290 nan 0.000 0.571 139 S N -0.309 114.951 115.700 -0.734 0.000 2.653 139 S HA 0.655 5.125 4.470 -0.000 0.000 0.272 139 S C -1.576 172.691 174.600 -0.556 0.000 1.221 139 S CA -0.732 57.191 58.200 -0.462 0.000 1.149 139 S CB -0.458 62.490 63.200 -0.420 0.000 1.029 139 S HN 0.312 nan 8.310 nan 0.000 0.481 140 F N 5.265 125.241 119.950 0.044 0.000 2.499 140 F HA 0.502 5.029 4.527 0.000 0.000 0.333 140 F C 0.149 176.099 175.800 0.251 0.000 1.138 140 F CA -1.085 56.984 58.000 0.115 0.000 0.945 140 F CB 1.445 40.372 39.000 -0.121 0.000 1.181 140 F HN 0.398 nan 8.300 nan 0.000 0.435 141 L N 0.795 122.290 121.223 0.454 0.000 2.416 141 L HA 0.605 4.945 4.340 -0.000 0.000 0.263 141 L C -0.013 177.063 176.870 0.342 0.000 1.065 141 L CA -1.376 53.627 54.840 0.271 0.000 0.798 141 L CB 0.471 42.561 42.059 0.052 0.000 1.267 141 L HN 0.499 nan 8.230 nan 0.000 0.467 142 N N 0.400 119.223 118.700 0.205 0.000 2.454 142 N HA 0.213 4.953 4.740 -0.000 0.000 0.260 142 N C 0.677 176.336 175.510 0.250 0.000 1.218 142 N CA 0.468 53.645 53.050 0.212 0.000 0.904 142 N CB 1.044 39.610 38.487 0.132 0.000 1.065 142 N HN 1.063 nan 8.380 nan 0.000 0.462 143 G N 0.618 109.609 108.800 0.318 0.000 2.255 143 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.196 143 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.196 143 G C 0.805 175.944 174.900 0.398 0.000 0.998 143 G CA 0.453 45.783 45.100 0.384 0.000 0.656 143 G HN 0.885 nan 8.290 nan 0.000 0.490 144 S N -0.655 115.291 115.700 0.411 0.000 2.461 144 S HA 0.160 4.630 4.470 -0.000 0.000 0.228 144 S C 1.405 176.018 174.600 0.021 0.000 1.005 144 S CA 0.847 59.118 58.200 0.118 0.000 0.942 144 S CB -0.301 63.131 63.200 0.387 0.000 0.776 144 S HN 0.881 nan 8.310 nan 0.000 0.514 145 C N 2.490 121.822 119.300 0.053 0.000 2.538 145 C HA 0.502 4.961 4.460 -0.000 0.000 0.408 145 C C 1.904 176.795 174.990 -0.166 0.000 1.421 145 C CA 0.912 59.869 59.018 -0.102 0.000 1.642 145 C CB -0.695 27.029 27.740 -0.025 0.000 2.553 145 C HN 0.982 nan 8.230 nan 0.000 0.604 146 G N 3.407 112.044 108.800 -0.272 0.000 2.232 146 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 146 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 146 G C 0.340 175.159 174.900 -0.135 0.000 0.996 146 G CA 0.198 45.151 45.100 -0.244 0.000 0.626 146 G HN 0.766 nan 8.290 nan 0.000 0.509 147 S N -0.395 115.251 115.700 -0.090 0.000 2.566 147 S HA 0.430 4.900 4.470 -0.000 0.000 0.280 147 S C 0.332 174.994 174.600 0.103 0.000 1.343 147 S CA 0.592 58.787 58.200 -0.009 0.000 1.036 147 S CB 1.963 65.155 63.200 -0.014 0.000 0.866 147 S HN 1.557 nan 8.310 nan 0.000 0.526 148 V N 1.559 121.586 119.914 0.188 0.000 2.735 148 V HA 0.850 4.970 4.120 -0.000 0.000 0.310 148 V C 0.115 176.472 176.094 0.438 0.000 1.061 148 V CA -0.446 62.040 62.300 0.310 0.000 0.913 148 V CB 1.622 33.599 31.823 0.256 0.000 1.005 148 V HN 0.888 nan 8.190 nan 0.000 0.428 149 G N 5.579 114.677 108.800 0.497 0.000 2.332 149 G HA2 0.694 4.654 3.960 -0.000 0.000 0.310 149 G HA3 0.694 4.654 3.960 -0.000 0.000 0.310 149 G C -1.099 174.052 174.900 0.418 0.000 1.123 149 G CA -0.420 44.978 45.100 0.496 0.000 0.873 149 G HN 1.341 nan 8.290 nan 0.000 0.460 150 F N 0.544 120.620 119.950 0.210 0.000 2.591 150 F HA 0.579 5.106 4.527 0.000 0.000 0.309 150 F C -0.628 175.211 175.800 0.066 0.000 1.098 150 F CA -1.625 56.369 58.000 -0.010 0.000 0.937 150 F CB 1.265 40.096 39.000 -0.282 0.000 1.250 150 F HN 0.283 nan 8.300 nan 0.000 0.447 151 N N 2.328 121.074 118.700 0.076 0.000 2.491 151 N HA 0.558 5.298 4.740 -0.000 0.000 0.279 151 N C 0.080 175.428 175.510 -0.270 0.000 1.236 151 N CA -0.488 52.576 53.050 0.023 0.000 0.982 151 N CB 2.119 40.679 38.487 0.121 0.000 1.194 151 N HN 0.704 nan 8.380 nan 0.000 0.582 152 I N -0.510 119.465 120.570 -0.992 0.000 5.140 152 I HA 0.016 4.186 4.170 -0.000 0.000 0.235 152 I C -0.589 175.276 176.117 -0.421 0.000 0.959 152 I CA 0.071 60.902 61.300 -0.781 0.000 1.873 152 I CB 0.065 37.437 38.000 -1.047 0.000 1.501 152 I HN 0.643 nan 8.210 nan 0.000 0.467 153 D N 0.948 121.108 120.400 -0.400 0.000 4.248 153 D HA -0.278 4.362 4.640 -0.000 0.000 0.248 153 D C -1.161 175.150 176.300 0.018 0.000 1.056 153 D CA 0.359 54.284 54.000 -0.125 0.000 1.191 153 D CB -1.919 38.892 40.800 0.020 0.000 0.870 153 D HN 0.375 nan 8.370 nan 0.000 0.410 154 Y N 1.655 121.917 120.300 -0.063 0.000 2.798 154 Y HA -0.257 4.293 4.550 0.000 0.000 0.088 154 Y C 1.519 177.384 175.900 -0.057 0.000 1.901 154 Y CA 1.806 59.881 58.100 -0.042 0.000 1.157 154 Y CB -1.568 36.879 38.460 -0.023 0.000 1.804 154 Y HN 0.815 nan 8.280 nan 0.000 0.304 155 D N -1.450 118.974 120.400 0.040 0.000 2.844 155 D HA -0.371 4.269 4.640 -0.000 0.000 0.175 155 D C 0.456 176.751 176.300 -0.007 0.000 1.480 155 D CA 1.791 55.800 54.000 0.015 0.000 1.209 155 D CB -1.315 39.511 40.800 0.043 0.000 1.076 155 D HN 0.726 nan 8.370 nan 0.000 0.484 156 C N 1.381 120.687 119.300 0.010 0.000 2.246 156 C HA 0.635 5.095 4.460 -0.000 0.000 0.329 156 C C 0.574 175.545 174.990 -0.032 0.000 1.221 156 C CA -0.929 58.093 59.018 0.006 0.000 1.697 156 C CB -0.070 27.689 27.740 0.032 0.000 2.312 156 C HN 0.276 nan 8.230 nan 0.000 0.509 157 V N 7.553 127.431 119.914 -0.059 0.000 2.425 157 V HA 0.159 4.279 4.120 -0.000 0.000 0.276 157 V C 1.118 177.129 176.094 -0.137 0.000 1.017 157 V CA 0.732 62.922 62.300 -0.184 0.000 1.062 157 V CB 0.265 31.893 31.823 -0.325 0.000 0.997 157 V HN 1.049 nan 8.190 nan 0.000 0.476 158 S N 5.825 121.455 115.700 -0.116 0.000 2.608 158 S HA 0.578 5.048 4.470 -0.000 0.000 0.261 158 S C -0.829 173.659 174.600 -0.187 0.000 1.314 158 S CA -0.097 58.097 58.200 -0.010 0.000 0.992 158 S CB 0.537 63.759 63.200 0.036 0.000 0.935 158 S HN 0.365 nan 8.310 nan 0.000 0.564 159 F N -0.191 119.816 119.950 0.096 0.000 2.591 159 F HA 0.508 5.035 4.527 -0.000 0.000 0.309 159 F C 0.566 176.282 175.800 -0.139 0.000 1.098 159 F CA -0.802 57.172 58.000 -0.044 0.000 0.937 159 F CB 2.115 40.954 39.000 -0.267 0.000 1.250 159 F HN 0.908 nan 8.300 nan 0.000 0.447 160 C N 0.110 119.453 119.300 0.073 0.000 4.150 160 C HA 0.423 4.883 4.460 -0.000 0.000 0.330 160 C C -0.935 174.055 174.990 0.000 0.000 1.905 160 C CA -0.705 58.300 59.018 -0.023 0.000 1.724 160 C CB -0.937 26.735 27.740 -0.114 0.000 3.096 160 C HN 0.717 nan 8.230 nan 0.000 0.601 161 Y N 1.757 121.969 120.300 -0.147 0.000 2.298 161 Y HA 0.673 5.223 4.550 -0.000 0.000 0.322 161 Y C -0.960 174.902 175.900 -0.064 0.000 1.138 161 Y CA -0.967 57.059 58.100 -0.123 0.000 1.127 161 Y CB 1.238 39.532 38.460 -0.278 0.000 1.178 161 Y HN 0.189 nan 8.280 nan 0.000 0.428 162 M N 6.187 125.539 119.600 -0.413 0.000 2.129 162 M HA 0.334 4.814 4.480 -0.000 0.000 0.348 162 M C -1.544 174.312 176.300 -0.740 0.000 1.116 162 M CA -0.395 54.659 55.300 -0.410 0.000 1.022 162 M CB 0.303 32.693 32.600 -0.349 0.000 1.599 162 M HN 0.738 nan 8.290 nan 0.000 0.449 163 H N 3.962 122.683 119.070 -0.582 0.000 2.690 163 H HA 0.334 4.890 4.556 -0.000 0.000 0.314 163 H C -0.152 174.827 175.328 -0.582 0.000 1.069 163 H CA 0.606 56.345 56.048 -0.516 0.000 1.436 163 H CB 0.490 30.004 29.762 -0.413 0.000 1.462 163 H HN 0.768 nan 8.280 nan 0.000 0.511 164 H N 4.246 122.847 119.070 -0.781 0.000 2.311 164 H HA 0.133 4.689 4.556 -0.000 0.000 0.289 164 H C 0.667 175.783 175.328 -0.354 0.000 1.022 164 H CA 0.626 56.443 56.048 -0.385 0.000 1.416 164 H CB 0.485 30.185 29.762 -0.104 0.000 1.480 164 H HN 0.608 nan 8.280 nan 0.000 0.609 165 M N 0.202 119.795 119.600 -0.011 0.000 2.716 165 M HA 0.416 4.896 4.480 -0.000 0.000 0.278 165 M C -1.618 174.839 176.300 0.261 0.000 1.281 165 M CA -0.570 54.782 55.300 0.087 0.000 0.814 165 M CB 3.532 36.193 32.600 0.102 0.000 1.719 165 M HN 0.021 nan 8.290 nan 0.000 0.457 166 E N 1.944 122.277 120.200 0.222 0.000 2.207 166 E HA 0.523 4.873 4.350 -0.000 0.000 0.250 166 E C -1.024 175.608 176.600 0.053 0.000 0.890 166 E CA -0.542 55.979 56.400 0.201 0.000 0.749 166 E CB 1.303 31.163 29.700 0.267 0.000 1.193 166 E HN 0.698 nan 8.360 nan 0.000 0.423 167 L N 5.054 126.264 121.223 -0.022 0.000 2.428 167 L HA 0.001 4.341 4.340 -0.000 0.000 0.266 167 L C -1.017 175.840 176.870 -0.022 0.000 1.269 167 L CA -0.760 54.050 54.840 -0.049 0.000 0.821 167 L CB -0.200 41.794 42.059 -0.108 0.000 1.095 167 L HN 0.563 nan 8.230 nan 0.000 0.559 168 P HA -0.109 nan 4.420 nan 0.000 0.214 168 P C 0.494 177.787 177.300 -0.012 0.000 1.163 168 P CA 1.320 64.420 63.100 -0.001 0.000 0.883 168 P CB -0.457 31.249 31.700 0.010 0.000 0.788 169 T N -2.653 111.891 114.554 -0.017 0.000 3.455 169 T HA 0.455 4.805 4.350 -0.000 0.000 0.286 169 T C 1.454 176.117 174.700 -0.062 0.000 1.157 169 T CA -0.002 62.081 62.100 -0.028 0.000 1.090 169 T CB -0.683 68.176 68.868 -0.015 0.000 1.112 169 T HN 0.390 nan 8.240 nan 0.000 0.779 170 G N 2.578 111.332 108.800 -0.077 0.000 3.209 170 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.228 170 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.228 170 G C 0.662 175.381 174.900 -0.301 0.000 1.262 170 G CA 1.047 46.065 45.100 -0.137 0.000 1.033 170 G HN 1.750 nan 8.290 nan 0.000 0.574 171 V N -0.675 119.097 119.914 -0.237 0.000 3.432 171 V HA 0.596 4.716 4.120 -0.000 0.000 0.304 171 V C 0.538 176.401 176.094 -0.384 0.000 1.107 171 V CA 0.489 62.619 62.300 -0.284 0.000 1.153 171 V CB 0.641 32.420 31.823 -0.074 0.000 1.072 171 V HN 0.733 nan 8.190 nan 0.000 0.485 172 H N 1.070 120.246 119.070 0.178 0.000 2.812 172 H HA 0.979 5.535 4.556 0.000 0.000 0.355 172 H C -0.057 175.424 175.328 0.254 0.000 1.207 172 H CA -0.191 56.028 56.048 0.286 0.000 1.217 172 H CB 1.656 31.758 29.762 0.565 0.000 1.874 172 H HN 1.161 nan 8.280 nan 0.000 0.581 173 A N -0.313 122.776 122.820 0.447 0.000 2.606 173 A HA 0.797 5.117 4.320 -0.000 0.000 0.293 173 A C -0.561 177.286 177.584 0.438 0.000 1.082 173 A CA -0.047 52.248 52.037 0.430 0.000 0.685 173 A CB 1.582 20.661 19.000 0.132 0.000 1.284 173 A HN 1.049 nan 8.150 nan 0.000 0.408 174 G N -0.780 108.149 108.800 0.216 0.000 2.706 174 G HA2 0.770 4.730 3.960 -0.000 0.000 0.307 174 G HA3 0.770 4.730 3.960 -0.000 0.000 0.307 174 G C -0.359 174.151 174.900 -0.651 0.000 1.307 174 G CA 0.375 45.195 45.100 -0.467 0.000 0.790 174 G HN 1.584 nan 8.290 nan 0.000 0.503 175 T N -1.482 112.656 114.554 -0.694 0.000 2.936 175 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 175 T C -0.095 174.458 174.700 -0.245 0.000 1.003 175 T CA -0.132 61.651 62.100 -0.530 0.000 1.005 175 T CB 1.635 70.180 68.868 -0.538 0.000 1.097 175 T HN 0.680 nan 8.240 nan 0.000 0.532 176 D N 0.494 120.695 120.400 -0.331 0.000 2.478 176 D HA 0.202 4.842 4.640 -0.000 0.000 0.274 176 D C 1.192 177.309 176.300 -0.304 0.000 1.234 176 D CA -0.930 52.932 54.000 -0.229 0.000 1.069 176 D CB 0.144 40.750 40.800 -0.324 0.000 1.113 176 D HN 0.237 nan 8.370 nan 0.000 0.571 177 L N -1.077 119.889 121.223 -0.429 0.000 2.375 177 L HA 0.086 4.426 4.340 -0.000 0.000 0.215 177 L C 2.013 178.734 176.870 -0.248 0.000 1.108 177 L CA 0.986 55.467 54.840 -0.598 0.000 0.830 177 L CB -1.349 39.716 42.059 -1.656 0.000 0.959 177 L HN 0.524 nan 8.230 nan 0.000 0.457 178 E N -0.034 120.084 120.200 -0.136 0.000 2.338 178 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 178 E C 1.615 178.186 176.600 -0.048 0.000 1.007 178 E CA 1.094 57.489 56.400 -0.009 0.000 0.849 178 E CB 0.058 29.751 29.700 -0.010 0.000 0.774 178 E HN 0.506 nan 8.360 nan 0.000 0.506 179 G N 0.162 108.890 108.800 -0.119 0.000 2.339 179 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.209 179 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.209 179 G C -0.234 174.580 174.900 -0.143 0.000 1.015 179 G CA -0.051 44.981 45.100 -0.113 0.000 0.635 179 G HN 0.222 nan 8.290 nan 0.000 0.499 180 K N 1.677 121.990 120.400 -0.145 0.000 2.402 180 K HA 0.344 4.664 4.320 -0.000 0.000 0.285 180 K C -0.004 176.492 176.600 -0.172 0.000 1.054 180 K CA -0.590 55.623 56.287 -0.122 0.000 1.001 180 K CB 0.589 33.014 32.500 -0.124 0.000 0.946 180 K HN 0.175 nan 8.250 nan 0.000 0.473 181 F N 2.253 122.085 119.950 -0.196 0.000 2.647 181 F HA -0.162 4.365 4.527 -0.000 0.000 0.363 181 F C 0.475 176.217 175.800 -0.098 0.000 1.130 181 F CA 0.702 58.633 58.000 -0.115 0.000 1.351 181 F CB 0.147 39.129 39.000 -0.029 0.000 1.026 181 F HN 0.409 nan 8.300 nan 0.000 0.607 182 Y N 2.672 123.079 120.300 0.178 0.000 2.393 182 Y HA 0.426 4.976 4.550 0.000 0.000 0.338 182 Y C 0.830 176.950 175.900 0.367 0.000 1.029 182 Y CA 0.631 58.868 58.100 0.228 0.000 1.239 182 Y CB 0.475 39.085 38.460 0.250 0.000 1.170 182 Y HN 0.880 nan 8.280 nan 0.000 0.515 183 G N 4.586 113.486 108.800 0.167 0.000 2.728 183 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.294 183 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.294 183 G C -2.846 171.839 174.900 -0.358 0.000 1.342 183 G CA -1.001 43.979 45.100 -0.200 0.000 0.866 183 G HN 0.527 nan 8.290 nan 0.000 0.534 184 P HA 0.536 nan 4.420 nan 0.000 0.209 184 P C -0.780 176.066 177.300 -0.758 0.000 1.843 184 P CA -0.103 62.636 63.100 -0.601 0.000 0.985 184 P CB -0.627 30.789 31.700 -0.473 0.000 1.904 185 F N -0.424 119.465 119.950 -0.102 0.000 2.679 185 F HA 0.663 5.190 4.527 -0.000 0.000 0.341 185 F C 0.301 175.791 175.800 -0.517 0.000 1.095 185 F CA -1.299 56.560 58.000 -0.234 0.000 1.004 185 F CB 1.285 40.186 39.000 -0.165 0.000 1.388 185 F HN -0.251 nan 8.300 nan 0.000 0.505 186 V N -0.391 119.301 119.914 -0.371 0.000 2.932 186 V HA 0.224 4.344 4.120 -0.000 0.000 0.307 186 V C -0.935 174.898 176.094 -0.434 0.000 1.147 186 V CA -1.196 60.812 62.300 -0.487 0.000 0.951 186 V CB 1.979 33.687 31.823 -0.193 0.000 1.031 186 V HN 0.750 nan 8.190 nan 0.000 0.426 187 D N 1.268 121.459 120.400 -0.349 0.000 2.488 187 D HA -0.008 4.632 4.640 -0.000 0.000 0.260 187 D C 0.721 177.059 176.300 0.064 0.000 1.273 187 D CA 0.018 53.998 54.000 -0.032 0.000 0.912 187 D CB -0.225 40.694 40.800 0.199 0.000 0.982 187 D HN 0.514 nan 8.370 nan 0.000 0.492 188 R N -0.277 120.218 120.500 -0.009 0.000 2.811 188 R HA 0.309 4.649 4.340 -0.000 0.000 0.237 188 R C 0.761 177.049 176.300 -0.021 0.000 1.231 188 R CA -0.409 55.687 56.100 -0.005 0.000 1.070 188 R CB 0.020 30.307 30.300 -0.022 0.000 1.126 188 R HN 0.068 nan 8.270 nan 0.000 0.540 189 Q N -0.076 119.710 119.800 -0.024 0.000 2.064 189 Q HA 0.091 4.431 4.340 -0.000 0.000 0.213 189 Q C -1.145 174.848 176.000 -0.012 0.000 0.779 189 Q CA -0.087 55.704 55.803 -0.020 0.000 1.032 189 Q CB 0.978 29.701 28.738 -0.025 0.000 1.203 189 Q HN 0.686 nan 8.270 nan 0.000 0.457 190 T N -0.719 113.829 114.554 -0.011 0.000 2.907 190 T HA 0.660 5.010 4.350 -0.000 0.000 0.298 190 T C 0.468 175.173 174.700 0.008 0.000 1.017 190 T CA -0.195 61.903 62.100 -0.003 0.000 1.118 190 T CB 1.460 70.325 68.868 -0.006 0.000 0.948 190 T HN 0.312 nan 8.240 nan 0.000 0.531 191 A N 3.680 126.507 122.820 0.012 0.000 2.567 191 A HA 0.384 4.704 4.320 -0.000 0.000 0.240 191 A C 0.515 178.122 177.584 0.037 0.000 1.053 191 A CA -0.282 51.768 52.037 0.022 0.000 0.755 191 A CB -0.243 18.768 19.000 0.019 0.000 0.978 191 A HN 0.886 nan 8.150 nan 0.000 0.507 192 Q N 1.530 121.366 119.800 0.059 0.000 2.456 192 Q HA 0.716 5.056 4.340 -0.000 0.000 0.283 192 Q C 0.166 176.250 176.000 0.139 0.000 1.084 192 Q CA -0.579 55.287 55.803 0.105 0.000 0.801 192 Q CB 1.808 30.640 28.738 0.158 0.000 1.434 192 Q HN 0.757 nan 8.270 nan 0.000 0.419 193 A N 1.648 124.568 122.820 0.167 0.000 3.370 193 A HA 0.561 4.881 4.320 -0.000 0.000 0.144 193 A C 0.513 178.255 177.584 0.262 0.000 1.018 193 A CA 0.772 52.909 52.037 0.166 0.000 1.131 193 A CB -0.720 18.355 19.000 0.125 0.000 1.121 193 A HN 1.637 nan 8.150 nan 0.000 0.590 194 A N -3.169 119.838 122.820 0.311 0.000 1.825 194 A HA 0.554 4.874 4.320 -0.000 0.000 0.234 194 A C 1.137 178.867 177.584 0.244 0.000 2.858 194 A CA 0.338 52.604 52.037 0.382 0.000 2.159 194 A CB -1.359 17.775 19.000 0.224 0.000 0.258 194 A HN 2.719 nan 8.150 nan 0.000 0.969 195 G N 0.991 109.916 108.800 0.207 0.000 2.493 195 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.602 195 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.602 195 G C 1.263 176.224 174.900 0.102 0.000 1.372 195 G CA 1.731 46.915 45.100 0.140 0.000 0.906 195 G HN 2.231 nan 8.290 nan 0.000 0.517 196 T N -3.856 110.744 114.554 0.077 0.000 2.999 196 T HA 0.310 4.660 4.350 -0.000 0.000 0.247 196 T C 0.627 175.352 174.700 0.041 0.000 1.012 196 T CA 1.288 63.419 62.100 0.052 0.000 1.048 196 T CB 0.215 69.106 68.868 0.038 0.000 1.020 196 T HN 1.792 nan 8.240 nan 0.000 0.478 197 D N 1.415 121.838 120.400 0.039 0.000 10.739 197 D HA -0.126 4.514 4.640 -0.000 0.000 0.334 197 D C -0.720 175.583 176.300 0.006 0.000 3.121 197 D CA 1.329 55.339 54.000 0.018 0.000 2.717 197 D CB -0.546 40.265 40.800 0.018 0.000 1.202 197 D HN 0.688 nan 8.370 nan 0.000 0.937 198 T N 0.550 115.101 114.554 -0.005 0.000 2.888 198 T HA 0.692 5.042 4.350 -0.000 0.000 0.288 198 T C -0.103 174.587 174.700 -0.017 0.000 1.063 198 T CA -0.739 61.357 62.100 -0.007 0.000 1.010 198 T CB 1.672 70.540 68.868 -0.001 0.000 1.214 198 T HN 0.346 nan 8.240 nan 0.000 0.533 199 T N 1.674 116.217 114.554 -0.018 0.000 2.771 199 T HA 0.388 4.738 4.350 -0.000 0.000 0.291 199 T C 0.548 175.235 174.700 -0.021 0.000 0.954 199 T CA -0.467 61.615 62.100 -0.029 0.000 1.045 199 T CB -0.142 68.705 68.868 -0.035 0.000 0.917 199 T HN 0.485 nan 8.240 nan 0.000 0.484 200 I N 4.212 124.767 120.570 -0.026 0.000 2.624 200 I HA -0.024 4.146 4.170 -0.000 0.000 0.307 200 I C 1.729 177.848 176.117 0.003 0.000 1.191 200 I CA -0.041 61.252 61.300 -0.011 0.000 1.708 200 I CB -0.598 37.393 38.000 -0.015 0.000 1.521 200 I HN 0.738 nan 8.210 nan 0.000 0.805 201 T N 3.783 118.342 114.554 0.010 0.000 2.849 201 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 201 T C 1.801 176.524 174.700 0.038 0.000 1.066 201 T CA 1.053 63.164 62.100 0.019 0.000 1.130 201 T CB -0.058 68.821 68.868 0.018 0.000 0.864 201 T HN 0.474 nan 8.240 nan 0.000 0.481 202 L N 1.842 123.090 121.223 0.041 0.000 2.056 202 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 202 L C 1.948 178.862 176.870 0.074 0.000 1.078 202 L CA 1.650 56.524 54.840 0.057 0.000 0.749 202 L CB -0.732 41.356 42.059 0.049 0.000 0.901 202 L HN 0.065 nan 8.230 nan 0.000 0.433 203 N N -0.585 118.151 118.700 0.060 0.000 2.120 203 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 203 N C 1.850 177.429 175.510 0.114 0.000 1.024 203 N CA 1.678 54.772 53.050 0.074 0.000 0.852 203 N CB -0.620 37.885 38.487 0.030 0.000 1.003 203 N HN 0.261 nan 8.380 nan 0.000 0.424 204 V N 1.106 121.070 119.914 0.082 0.000 2.759 204 V HA -0.099 4.021 4.120 -0.000 0.000 0.256 204 V C 2.119 178.314 176.094 0.168 0.000 1.080 204 V CA 0.970 63.348 62.300 0.129 0.000 1.101 204 V CB -0.378 31.476 31.823 0.051 0.000 0.698 204 V HN 0.223 nan 8.190 nan 0.000 0.477 205 L N -0.397 120.902 121.223 0.127 0.000 2.162 205 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 205 L C 2.705 179.728 176.870 0.255 0.000 1.086 205 L CA 1.176 56.099 54.840 0.138 0.000 0.778 205 L CB -0.746 41.409 42.059 0.160 0.000 0.928 205 L HN 0.302 nan 8.230 nan 0.000 0.446 206 A N -0.023 122.935 122.820 0.230 0.000 1.859 206 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 206 A C 2.026 179.727 177.584 0.195 0.000 1.198 206 A CA 2.015 54.182 52.037 0.218 0.000 0.629 206 A CB -1.348 17.746 19.000 0.156 0.000 0.830 206 A HN 0.619 nan 8.150 nan 0.000 0.446 207 W N 0.262 121.536 121.300 -0.044 0.000 2.325 207 W HA -0.187 4.473 4.660 -0.000 0.000 0.299 207 W C 1.586 177.977 176.519 -0.213 0.000 1.215 207 W CA 1.836 59.067 57.345 -0.189 0.000 1.244 207 W CB -0.396 28.971 29.460 -0.155 0.000 1.140 207 W HN 0.248 nan 8.180 nan 0.000 0.523 208 L N -0.428 120.665 121.223 -0.216 0.000 2.017 208 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 208 L C 2.260 178.948 176.870 -0.304 0.000 1.073 208 L CA 1.817 56.381 54.840 -0.459 0.000 0.745 208 L CB -1.880 39.936 42.059 -0.404 0.000 0.894 208 L HN 0.067 nan 8.230 nan 0.000 0.432 209 Y N -0.699 119.505 120.300 -0.160 0.000 2.207 209 Y HA -0.283 4.267 4.550 0.000 0.000 0.287 209 Y C 2.427 178.213 175.900 -0.191 0.000 1.156 209 Y CA 1.248 59.276 58.100 -0.120 0.000 1.182 209 Y CB -0.473 37.950 38.460 -0.061 0.000 0.979 209 Y HN 0.209 nan 8.280 nan 0.000 0.521 210 A N 0.291 123.029 122.820 -0.137 0.000 1.851 210 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 210 A C 2.449 179.799 177.584 -0.389 0.000 1.195 210 A CA 2.189 54.022 52.037 -0.339 0.000 0.622 210 A CB -1.459 17.046 19.000 -0.825 0.000 0.831 210 A HN 0.433 nan 8.150 nan 0.000 0.444 211 A N -0.814 121.665 122.820 -0.569 0.000 1.986 211 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 211 A C 2.223 179.639 177.584 -0.280 0.000 1.171 211 A CA 1.990 53.747 52.037 -0.466 0.000 0.640 211 A CB -0.951 17.671 19.000 -0.629 0.000 0.811 211 A HN 0.466 nan 8.150 nan 0.000 0.451 212 V N -0.067 119.708 119.914 -0.232 0.000 2.358 212 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 212 V C 2.269 178.281 176.094 -0.137 0.000 1.047 212 V CA 1.834 64.005 62.300 -0.215 0.000 1.035 212 V CB -0.592 31.118 31.823 -0.189 0.000 0.658 212 V HN 0.587 nan 8.190 nan 0.000 0.452 213 I N 0.420 120.939 120.570 -0.084 0.000 2.916 213 I HA -0.158 4.012 4.170 -0.000 0.000 0.267 213 I C 1.707 177.796 176.117 -0.046 0.000 1.263 213 I CA 1.286 62.562 61.300 -0.041 0.000 1.471 213 I CB -0.442 37.557 38.000 -0.000 0.000 1.089 213 I HN 0.420 nan 8.210 nan 0.000 0.468 214 N N -0.051 118.601 118.700 -0.080 0.000 2.280 214 N HA 0.089 4.829 4.740 -0.000 0.000 0.192 214 N C 1.323 176.795 175.510 -0.064 0.000 1.109 214 N CA 0.571 53.587 53.050 -0.056 0.000 0.855 214 N CB 0.771 39.223 38.487 -0.058 0.000 0.974 214 N HN 0.369 nan 8.380 nan 0.000 0.482 215 G N 0.947 109.688 108.800 -0.097 0.000 2.217 215 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 215 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 215 G C -0.101 174.728 174.900 -0.119 0.000 0.990 215 G CA -0.206 44.834 45.100 -0.099 0.000 0.627 215 G HN 0.295 nan 8.290 nan 0.000 0.522 216 D N 0.887 121.209 120.400 -0.129 0.000 2.540 216 D HA 0.253 4.893 4.640 -0.000 0.000 0.237 216 D C 1.179 177.278 176.300 -0.335 0.000 1.181 216 D CA 0.183 54.107 54.000 -0.126 0.000 1.119 216 D CB -0.052 40.670 40.800 -0.130 0.000 1.119 216 D HN 0.482 nan 8.370 nan 0.000 0.498 217 R N 2.776 123.050 120.500 -0.376 0.000 2.734 217 R HA 0.070 4.410 4.340 -0.000 0.000 0.395 217 R C 0.262 176.117 176.300 -0.740 0.000 1.096 217 R CA -0.516 55.158 56.100 -0.710 0.000 1.071 217 R CB -0.311 29.740 30.300 -0.415 0.000 1.348 217 R HN 0.318 nan 8.270 nan 0.000 0.600 218 W N 0.569 121.466 121.300 -0.673 0.000 3.290 218 W HA 0.254 4.914 4.660 0.000 0.000 0.287 218 W C -0.810 175.618 176.519 -0.152 0.000 1.288 218 W CA -0.910 56.259 57.345 -0.293 0.000 1.725 218 W CB -0.432 28.991 29.460 -0.062 0.000 1.103 218 W HN -0.004 nan 8.180 nan 0.000 0.670 219 F N 1.899 121.748 119.950 -0.169 0.000 2.390 219 F HA 0.581 5.108 4.527 -0.000 0.000 0.361 219 F C 0.828 176.674 175.800 0.076 0.000 1.124 219 F CA -1.454 56.531 58.000 -0.025 0.000 1.149 219 F CB -0.254 38.592 39.000 -0.255 0.000 1.160 219 F HN -0.065 nan 8.300 nan 0.000 0.501 220 L N 1.194 122.632 121.223 0.359 0.000 7.965 220 L HA -0.396 3.944 4.340 -0.000 0.000 0.100 220 L C 1.516 178.639 176.870 0.421 0.000 1.179 220 L CA 0.810 55.837 54.840 0.311 0.000 1.328 220 L CB -0.489 41.680 42.059 0.184 0.000 2.930 220 L HN 0.897 nan 8.230 nan 0.000 1.212 221 N N 0.455 119.315 118.700 0.266 0.000 2.389 221 N HA -0.250 4.490 4.740 -0.000 0.000 0.194 221 N C 0.874 176.588 175.510 0.340 0.000 1.008 221 N CA 1.282 54.503 53.050 0.284 0.000 0.898 221 N CB -0.447 38.116 38.487 0.127 0.000 0.957 221 N HN 0.390 nan 8.380 nan 0.000 0.447 222 R N 0.634 121.248 120.500 0.191 0.000 3.892 222 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 222 R C -0.700 175.451 176.300 -0.249 0.000 1.090 222 R CA 0.604 56.674 56.100 -0.049 0.000 0.947 222 R CB -1.255 28.933 30.300 -0.186 0.000 1.041 222 R HN 0.318 nan 8.270 nan 0.000 0.437 223 F N -1.022 118.921 119.950 -0.011 0.000 1.819 223 F HA 0.056 4.583 4.527 0.000 0.000 0.232 223 F C 0.562 176.362 175.800 0.001 0.000 1.257 223 F CA 0.434 58.431 58.000 -0.004 0.000 1.283 223 F CB -0.533 38.467 39.000 0.000 0.000 1.979 223 F HN 0.250 nan 8.300 nan 0.000 0.161 224 T N 1.097 115.780 114.554 0.215 0.000 2.499 224 T HA 0.060 4.410 4.350 -0.000 0.000 0.208 224 T C -0.219 174.533 174.700 0.087 0.000 1.023 224 T CA 0.900 63.070 62.100 0.116 0.000 1.166 224 T CB 0.122 69.032 68.868 0.071 0.000 0.998 224 T HN 0.471 nan 8.240 nan 0.000 0.447 225 T N 2.142 116.743 114.554 0.079 0.000 2.930 225 T HA 0.700 5.050 4.350 -0.000 0.000 0.290 225 T C 0.314 175.046 174.700 0.053 0.000 1.052 225 T CA -0.119 62.025 62.100 0.075 0.000 1.017 225 T CB 1.834 70.774 68.868 0.120 0.000 1.137 225 T HN 1.238 nan 8.240 nan 0.000 0.511 226 T N 2.012 116.600 114.554 0.057 0.000 2.884 226 T HA 0.401 4.751 4.350 -0.000 0.000 0.277 226 T C 1.418 176.158 174.700 0.067 0.000 0.976 226 T CA -0.972 61.154 62.100 0.044 0.000 0.956 226 T CB 0.668 69.559 68.868 0.038 0.000 1.113 226 T HN 0.444 nan 8.240 nan 0.000 0.554 227 L N 1.215 122.467 121.223 0.049 0.000 1.937 227 L HA -0.092 4.248 4.340 -0.000 0.000 0.213 227 L C 2.319 179.273 176.870 0.140 0.000 1.077 227 L CA 2.046 56.930 54.840 0.073 0.000 0.758 227 L CB -1.802 40.281 42.059 0.040 0.000 0.888 227 L HN 0.830 nan 8.230 nan 0.000 0.433 228 N N -0.004 118.752 118.700 0.094 0.000 2.096 228 N HA -0.264 4.476 4.740 -0.000 0.000 0.195 228 N C 1.228 176.797 175.510 0.098 0.000 1.017 228 N CA 1.949 55.051 53.050 0.088 0.000 0.870 228 N CB -0.144 38.374 38.487 0.053 0.000 1.024 228 N HN 0.460 nan 8.380 nan 0.000 0.434 229 D N -0.241 120.217 120.400 0.097 0.000 2.221 229 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 229 D C 1.397 177.767 176.300 0.116 0.000 0.982 229 D CA 0.725 54.777 54.000 0.086 0.000 0.857 229 D CB -0.165 40.680 40.800 0.075 0.000 0.934 229 D HN 0.313 nan 8.370 nan 0.000 0.475 230 F N 0.758 120.714 119.950 0.009 0.000 2.222 230 F HA 0.014 4.541 4.527 -0.000 0.000 0.285 230 F C 1.927 177.739 175.800 0.019 0.000 1.068 230 F CA 0.424 58.427 58.000 0.005 0.000 1.265 230 F CB -0.213 38.792 39.000 0.008 0.000 1.087 230 F HN -0.260 nan 8.300 nan 0.000 0.511 231 N N 1.111 119.993 118.700 0.303 0.000 2.144 231 N HA -0.240 4.500 4.740 -0.000 0.000 0.195 231 N C 1.700 177.219 175.510 0.014 0.000 1.006 231 N CA 2.268 55.415 53.050 0.161 0.000 0.880 231 N CB -0.647 37.938 38.487 0.163 0.000 1.018 231 N HN 0.529 nan 8.380 nan 0.000 0.443 232 L N -1.794 119.430 121.223 0.002 0.000 2.102 232 L HA 0.164 4.504 4.340 -0.000 0.000 0.202 232 L C 1.863 178.704 176.870 -0.047 0.000 1.076 232 L CA 1.105 55.939 54.840 -0.011 0.000 0.761 232 L CB -1.053 41.011 42.059 0.009 0.000 0.921 232 L HN -0.156 nan 8.230 nan 0.000 0.444 233 V N 1.246 121.104 119.914 -0.093 0.000 2.828 233 V HA -0.256 3.864 4.120 -0.000 0.000 0.260 233 V C 2.831 178.795 176.094 -0.217 0.000 1.101 233 V CA 1.408 63.635 62.300 -0.121 0.000 1.123 233 V CB -1.627 30.093 31.823 -0.173 0.000 0.704 233 V HN 0.690 nan 8.190 nan 0.000 0.493 234 A N 1.461 124.085 122.820 -0.326 0.000 1.822 234 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 234 A C 2.063 179.641 177.584 -0.009 0.000 1.245 234 A CA 1.712 53.553 52.037 -0.325 0.000 0.608 234 A CB -0.587 18.256 19.000 -0.261 0.000 0.896 234 A HN 0.563 nan 8.150 nan 0.000 0.457 235 M N -1.415 118.205 119.600 0.034 0.000 2.838 235 M HA 0.024 4.504 4.480 -0.000 0.000 0.228 235 M C 0.749 177.091 176.300 0.070 0.000 1.023 235 M CA 1.266 56.614 55.300 0.079 0.000 1.072 235 M CB -0.450 32.184 32.600 0.055 0.000 1.566 235 M HN 0.152 nan 8.290 nan 0.000 0.556 236 K N 0.328 120.794 120.400 0.110 0.000 2.365 236 K HA 0.007 4.327 4.320 -0.000 0.000 0.197 236 K C 0.004 176.543 176.600 -0.103 0.000 1.042 236 K CA 0.957 57.265 56.287 0.034 0.000 0.987 236 K CB 0.214 32.784 32.500 0.118 0.000 0.779 236 K HN 0.560 nan 8.250 nan 0.000 0.484 237 Y N -0.382 119.921 120.300 0.005 0.000 2.707 237 Y HA 0.192 4.742 4.550 -0.000 0.000 0.249 237 Y C 0.035 176.066 175.900 0.218 0.000 1.166 237 Y CA -1.136 57.014 58.100 0.082 0.000 1.184 237 Y CB 0.122 38.598 38.460 0.026 0.000 1.240 237 Y HN 0.032 nan 8.280 nan 0.000 0.547 238 N N -0.303 118.561 118.700 0.274 0.000 2.815 238 N HA -0.255 4.485 4.740 -0.000 0.000 0.248 238 N C -0.914 174.716 175.510 0.201 0.000 1.110 238 N CA 0.382 53.540 53.050 0.180 0.000 0.699 238 N CB -1.845 36.704 38.487 0.103 0.000 1.040 238 N HN 0.375 nan 8.380 nan 0.000 0.555 239 Y N 0.966 121.301 120.300 0.059 0.000 2.756 239 Y HA 0.331 4.881 4.550 -0.000 0.000 0.300 239 Y C 0.435 176.382 175.900 0.078 0.000 1.113 239 Y CA -0.045 58.090 58.100 0.058 0.000 1.291 239 Y CB -0.182 38.296 38.460 0.030 0.000 1.175 239 Y HN 0.257 nan 8.280 nan 0.000 0.534 240 E N 1.925 122.223 120.200 0.163 0.000 3.055 240 E HA -0.182 4.168 4.350 -0.000 0.000 0.241 240 E C -2.405 174.318 176.600 0.206 0.000 2.002 240 E CA -0.566 55.921 56.400 0.145 0.000 0.930 240 E CB 0.155 29.921 29.700 0.110 0.000 0.925 240 E HN 0.218 nan 8.360 nan 0.000 0.337 241 P HA -0.068 nan 4.420 nan 0.000 0.266 241 P C -0.076 177.366 177.300 0.237 0.000 1.186 241 P CA 0.593 63.806 63.100 0.189 0.000 0.767 241 P CB 0.299 32.066 31.700 0.112 0.000 0.820 242 L N 0.829 122.221 121.223 0.282 0.000 2.341 242 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 242 L C 0.369 177.220 176.870 -0.032 0.000 1.005 242 L CA -0.641 54.368 54.840 0.283 0.000 0.818 242 L CB 2.034 44.403 42.059 0.517 0.000 1.259 242 L HN 0.426 nan 8.230 nan 0.000 0.418 243 T N -0.056 114.212 114.554 -0.478 0.000 2.833 243 T HA 0.181 4.531 4.350 -0.000 0.000 0.292 243 T C 0.816 175.415 174.700 -0.168 0.000 1.031 243 T CA 0.233 62.151 62.100 -0.303 0.000 0.937 243 T CB 1.179 69.839 68.868 -0.347 0.000 1.256 243 T HN 0.772 nan 8.240 nan 0.000 0.551 244 Q N 0.379 120.121 119.800 -0.097 0.000 2.079 244 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 244 Q C 1.614 177.612 176.000 -0.002 0.000 0.974 244 Q CA 2.375 58.157 55.803 -0.034 0.000 0.840 244 Q CB -0.898 27.825 28.738 -0.024 0.000 0.898 244 Q HN 0.868 nan 8.270 nan 0.000 0.430 245 D N -1.443 118.952 120.400 -0.008 0.000 2.264 245 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 245 D C 1.344 177.732 176.300 0.146 0.000 0.966 245 D CA 1.063 55.094 54.000 0.052 0.000 0.864 245 D CB -0.158 40.672 40.800 0.049 0.000 0.933 245 D HN 0.487 nan 8.370 nan 0.000 0.499 246 H N 0.295 119.373 119.070 0.014 0.000 2.253 246 H HA -0.116 4.440 4.556 0.000 0.000 0.296 246 H C 2.210 177.537 175.328 -0.002 0.000 1.067 246 H CA 1.179 57.236 56.048 0.015 0.000 1.245 246 H CB -0.147 29.629 29.762 0.024 0.000 1.364 246 H HN -0.041 nan 8.280 nan 0.000 0.494 247 V N 1.422 121.416 119.914 0.134 0.000 2.277 247 V HA -0.329 3.791 4.120 -0.000 0.000 0.253 247 V C 1.680 177.790 176.094 0.027 0.000 1.067 247 V CA 2.319 64.643 62.300 0.040 0.000 1.047 247 V CB -0.615 31.212 31.823 0.006 0.000 0.649 247 V HN 0.450 nan 8.190 nan 0.000 0.447 248 D N 0.259 120.680 120.400 0.034 0.000 2.123 248 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 248 D C 1.866 178.176 176.300 0.016 0.000 0.992 248 D CA 1.820 55.831 54.000 0.019 0.000 0.833 248 D CB -0.348 40.464 40.800 0.020 0.000 0.954 248 D HN 0.731 nan 8.370 nan 0.000 0.455 249 I N -1.838 118.750 120.570 0.030 0.000 2.761 249 I HA -0.010 4.160 4.170 -0.000 0.000 0.261 249 I C 1.621 177.740 176.117 0.002 0.000 1.198 249 I CA 1.014 62.323 61.300 0.016 0.000 1.482 249 I CB -0.420 37.598 38.000 0.030 0.000 1.100 249 I HN -0.078 nan 8.210 nan 0.000 0.445 250 L N 1.313 122.539 121.223 0.005 0.000 2.291 250 L HA 0.121 4.461 4.340 -0.000 0.000 0.214 250 L C 2.649 179.511 176.870 -0.014 0.000 1.120 250 L CA 0.968 55.804 54.840 -0.006 0.000 0.799 250 L CB -1.121 40.932 42.059 -0.010 0.000 0.925 250 L HN 0.470 nan 8.230 nan 0.000 0.446 251 G N 1.579 110.371 108.800 -0.013 0.000 2.681 251 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 251 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 251 G C -0.449 174.438 174.900 -0.022 0.000 1.210 251 G CA 1.209 46.298 45.100 -0.017 0.000 0.783 251 G HN 0.307 nan 8.290 nan 0.000 0.609 252 P HA -0.111 nan 4.420 nan 0.000 0.217 252 P C 2.110 179.393 177.300 -0.028 0.000 1.151 252 P CA 1.064 64.145 63.100 -0.031 0.000 0.849 252 P CB -0.172 31.501 31.700 -0.044 0.000 0.787 253 L N -0.412 120.796 121.223 -0.025 0.000 2.044 253 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 253 L C 2.956 179.812 176.870 -0.024 0.000 1.075 253 L CA 1.660 56.487 54.840 -0.023 0.000 0.747 253 L CB -1.113 40.934 42.059 -0.018 0.000 0.903 253 L HN 0.055 nan 8.230 nan 0.000 0.435 254 S N -0.025 115.661 115.700 -0.024 0.000 2.380 254 S HA -0.305 4.165 4.470 -0.000 0.000 0.229 254 S C 2.036 176.622 174.600 -0.024 0.000 1.043 254 S CA 1.693 59.877 58.200 -0.026 0.000 1.038 254 S CB -0.136 63.049 63.200 -0.025 0.000 0.872 254 S HN 0.459 nan 8.310 nan 0.000 0.456 255 A N 0.469 123.275 122.820 -0.022 0.000 1.898 255 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 255 A C 2.172 179.744 177.584 -0.020 0.000 1.183 255 A CA 1.495 53.520 52.037 -0.020 0.000 0.622 255 A CB -0.915 18.073 19.000 -0.020 0.000 0.824 255 A HN 0.738 nan 8.150 nan 0.000 0.444 256 Q N -0.064 119.723 119.800 -0.021 0.000 2.170 256 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 256 Q C 1.880 177.867 176.000 -0.021 0.000 0.976 256 Q CA 2.232 58.022 55.803 -0.021 0.000 0.858 256 Q CB -0.179 28.546 28.738 -0.021 0.000 0.907 256 Q HN 0.751 nan 8.270 nan 0.000 0.433 257 T N -4.754 109.786 114.554 -0.023 0.000 3.040 257 T HA 0.255 4.605 4.350 -0.000 0.000 0.252 257 T C 1.275 175.960 174.700 -0.024 0.000 1.064 257 T CA 0.420 62.505 62.100 -0.025 0.000 1.110 257 T CB 0.306 69.157 68.868 -0.029 0.000 0.921 257 T HN 0.449 nan 8.240 nan 0.000 0.480 258 G N 1.984 110.770 108.800 -0.023 0.000 2.198 258 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.257 258 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.257 258 G C -0.053 174.832 174.900 -0.024 0.000 1.042 258 G CA 0.046 45.133 45.100 -0.021 0.000 0.791 258 G HN 0.607 nan 8.290 nan 0.000 0.502 259 I N 0.949 121.502 120.570 -0.029 0.000 2.405 259 I HA 0.522 4.692 4.170 -0.000 0.000 0.280 259 I C 1.063 177.160 176.117 -0.034 0.000 1.027 259 I CA -0.706 60.574 61.300 -0.034 0.000 1.161 259 I CB 0.737 38.713 38.000 -0.040 0.000 1.300 259 I HN 0.389 nan 8.210 nan 0.000 0.463 260 A N 4.891 127.693 122.820 -0.030 0.000 2.609 260 A HA 0.031 4.351 4.320 -0.000 0.000 0.232 260 A C 1.505 179.063 177.584 -0.044 0.000 1.041 260 A CA 0.710 52.728 52.037 -0.032 0.000 0.753 260 A CB 0.447 19.432 19.000 -0.026 0.000 0.966 260 A HN 0.764 nan 8.150 nan 0.000 0.510 261 V N 3.389 123.274 119.914 -0.048 0.000 2.407 261 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 261 V C 1.903 177.939 176.094 -0.098 0.000 1.055 261 V CA 2.386 64.646 62.300 -0.068 0.000 1.049 261 V CB -0.774 31.011 31.823 -0.063 0.000 0.662 261 V HN 0.765 nan 8.190 nan 0.000 0.455 262 L N 0.147 121.319 121.223 -0.084 0.000 2.265 262 L HA -0.111 4.229 4.340 -0.000 0.000 0.215 262 L C 2.248 179.077 176.870 -0.067 0.000 1.117 262 L CA 1.782 56.565 54.840 -0.095 0.000 0.782 262 L CB -0.493 41.529 42.059 -0.060 0.000 0.914 262 L HN 0.383 nan 8.230 nan 0.000 0.441 263 D N -1.186 119.184 120.400 -0.050 0.000 2.194 263 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 263 D C 2.182 178.451 176.300 -0.052 0.000 0.964 263 D CA 0.713 54.691 54.000 -0.036 0.000 0.846 263 D CB 0.101 40.878 40.800 -0.037 0.000 0.962 263 D HN 0.068 nan 8.370 nan 0.000 0.490 264 M N 0.363 119.923 119.600 -0.066 0.000 2.065 264 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 264 M C 2.300 178.562 176.300 -0.063 0.000 1.069 264 M CA 0.897 56.158 55.300 -0.064 0.000 1.110 264 M CB -1.094 31.467 32.600 -0.064 0.000 1.328 264 M HN 0.148 nan 8.290 nan 0.000 0.405 265 C N -0.109 119.103 119.300 -0.147 0.000 2.359 265 C HA -0.259 4.201 4.460 -0.000 0.000 0.277 265 C C 2.839 177.855 174.990 0.044 0.000 1.192 265 C CA 1.514 60.382 59.018 -0.251 0.000 1.759 265 C CB -1.604 25.767 27.740 -0.615 0.000 2.038 265 C HN 0.696 nan 8.230 nan 0.000 0.448 266 A N 0.527 123.379 122.820 0.052 0.000 1.915 266 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 266 A C 2.352 180.032 177.584 0.159 0.000 1.198 266 A CA 3.058 55.186 52.037 0.151 0.000 0.647 266 A CB -1.180 17.908 19.000 0.146 0.000 0.825 266 A HN 0.778 nan 8.150 nan 0.000 0.456 267 A N -0.913 121.933 122.820 0.044 0.000 1.933 267 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 267 A C 2.245 179.844 177.584 0.026 0.000 1.175 267 A CA 1.621 53.643 52.037 -0.026 0.000 0.628 267 A CB -0.511 18.434 19.000 -0.092 0.000 0.814 267 A HN 0.761 nan 8.150 nan 0.000 0.444 268 L N -0.606 120.651 121.223 0.056 0.000 2.049 268 L HA -0.070 4.270 4.340 -0.000 0.000 0.203 268 L C 2.461 179.333 176.870 0.004 0.000 1.074 268 L CA 1.991 56.858 54.840 0.045 0.000 0.749 268 L CB -0.408 41.715 42.059 0.108 0.000 0.907 268 L HN 0.421 nan 8.230 nan 0.000 0.439 269 K N 0.039 120.498 120.400 0.099 0.000 2.107 269 K HA -0.349 3.971 4.320 -0.000 0.000 0.211 269 K C 1.949 178.505 176.600 -0.072 0.000 1.049 269 K CA 2.404 58.676 56.287 -0.026 0.000 0.927 269 K CB -0.185 32.392 32.500 0.128 0.000 0.714 269 K HN 0.409 nan 8.250 nan 0.000 0.452 270 E N 0.799 121.035 120.200 0.060 0.000 2.031 270 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 270 E C 2.097 178.696 176.600 -0.002 0.000 0.994 270 E CA 1.535 57.989 56.400 0.090 0.000 0.800 270 E CB -0.268 29.645 29.700 0.356 0.000 0.752 270 E HN 0.418 nan 8.360 nan 0.000 0.447 271 L N 0.272 121.484 121.223 -0.019 0.000 2.187 271 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 271 L C 2.392 179.181 176.870 -0.136 0.000 1.100 271 L CA 0.654 55.463 54.840 -0.051 0.000 0.765 271 L CB -0.375 41.662 42.059 -0.036 0.000 0.904 271 L HN 0.258 nan 8.230 nan 0.000 0.437 272 L N -0.911 120.138 121.223 -0.291 0.000 2.156 272 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 272 L C 2.447 179.033 176.870 -0.474 0.000 1.095 272 L CA 1.369 55.861 54.840 -0.581 0.000 0.770 272 L CB -0.345 41.078 42.059 -1.061 0.000 0.914 272 L HN 0.421 nan 8.230 nan 0.000 0.439 273 Q N -0.637 119.007 119.800 -0.261 0.000 2.204 273 Q HA 0.010 4.350 4.340 -0.000 0.000 0.198 273 Q C 1.065 177.071 176.000 0.011 0.000 0.946 273 Q CA 0.705 56.475 55.803 -0.054 0.000 0.859 273 Q CB 0.330 29.039 28.738 -0.048 0.000 0.946 273 Q HN 0.531 nan 8.270 nan 0.000 0.474 274 N N -0.193 118.501 118.700 -0.009 0.000 2.204 274 N HA 0.138 4.878 4.740 -0.000 0.000 0.219 274 N C 0.462 175.975 175.510 0.004 0.000 1.151 274 N CA 0.518 53.571 53.050 0.006 0.000 0.867 274 N CB 1.708 40.199 38.487 0.006 0.000 1.043 274 N HN 0.206 nan 8.380 nan 0.000 0.516 275 G N 2.212 111.013 108.800 0.002 0.000 2.583 275 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.292 275 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.292 275 G C 0.380 175.279 174.900 -0.002 0.000 1.203 275 G CA 0.709 45.813 45.100 0.007 0.000 0.987 275 G HN 0.313 nan 8.290 nan 0.000 0.554 276 M N -0.230 119.368 119.600 -0.002 0.000 2.211 276 M HA 0.267 4.747 4.480 -0.000 0.000 0.338 276 M C 0.678 176.965 176.300 -0.022 0.000 0.893 276 M CA 0.784 56.080 55.300 -0.008 0.000 1.096 276 M CB 0.485 33.085 32.600 -0.000 0.000 1.923 276 M HN 0.665 nan 8.290 nan 0.000 0.656 277 N N 1.745 120.429 118.700 -0.027 0.000 2.721 277 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 277 N C 0.270 175.759 175.510 -0.034 0.000 1.072 277 N CA 1.397 54.422 53.050 -0.042 0.000 0.710 277 N CB -2.382 36.061 38.487 -0.073 0.000 0.993 277 N HN 0.711 nan 8.380 nan 0.000 0.547 278 G N -0.047 108.741 108.800 -0.019 0.000 2.247 278 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 278 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 278 G C -0.079 174.811 174.900 -0.018 0.000 0.852 278 G CA 0.655 45.746 45.100 -0.014 0.000 1.281 278 G HN 0.641 nan 8.290 nan 0.000 0.378 279 R N 0.091 120.582 120.500 -0.015 0.000 2.795 279 R HA 0.634 4.974 4.340 -0.000 0.000 0.275 279 R C 0.558 176.854 176.300 -0.008 0.000 0.981 279 R CA -0.303 55.788 56.100 -0.015 0.000 0.917 279 R CB 1.432 31.720 30.300 -0.021 0.000 1.202 279 R HN 0.493 nan 8.270 nan 0.000 0.469 280 T N 0.151 114.700 114.554 -0.007 0.000 2.779 280 T HA 0.327 4.677 4.350 -0.000 0.000 0.296 280 T C 0.514 175.210 174.700 -0.006 0.000 0.938 280 T CA -0.347 61.751 62.100 -0.003 0.000 1.119 280 T CB 0.096 68.961 68.868 -0.004 0.000 0.891 280 T HN 0.353 nan 8.240 nan 0.000 0.526 281 I N 5.009 125.578 120.570 -0.001 0.000 2.282 281 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 281 I C 0.725 176.837 176.117 -0.007 0.000 1.090 281 I CA -0.559 60.737 61.300 -0.006 0.000 1.231 281 I CB 0.177 38.177 38.000 0.001 0.000 1.434 281 I HN 0.821 nan 8.210 nan 0.000 0.487 282 L N 5.731 126.944 121.223 -0.016 0.000 4.429 282 L HA -0.302 4.038 4.340 -0.000 0.000 0.422 282 L C 1.146 178.013 176.870 -0.005 0.000 1.149 282 L CA 0.750 55.578 54.840 -0.021 0.000 0.972 282 L CB -1.643 40.392 42.059 -0.040 0.000 2.059 282 L HN 1.022 nan 8.230 nan 0.000 0.870 283 G N -1.824 106.977 108.800 0.000 0.000 2.159 283 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.227 283 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.227 283 G C 0.194 175.103 174.900 0.016 0.000 0.986 283 G CA 0.312 45.416 45.100 0.007 0.000 0.651 283 G HN 0.377 nan 8.290 nan 0.000 0.523 284 S N -1.252 114.460 115.700 0.020 0.000 2.767 284 S HA 0.791 5.261 4.470 -0.000 0.000 0.300 284 S C 1.174 175.788 174.600 0.024 0.000 1.123 284 S CA 0.385 58.602 58.200 0.029 0.000 0.992 284 S CB 1.673 64.899 63.200 0.044 0.000 1.138 284 S HN 0.533 nan 8.310 nan 0.000 0.550 285 T N -0.164 114.408 114.554 0.029 0.000 3.028 285 T HA 0.314 4.664 4.350 -0.000 0.000 0.262 285 T C -0.249 174.474 174.700 0.039 0.000 0.916 285 T CA -0.023 62.093 62.100 0.027 0.000 0.873 285 T CB -0.043 68.837 68.868 0.021 0.000 1.232 285 T HN 0.322 nan 8.240 nan 0.000 0.529 286 I N 3.047 123.645 120.570 0.046 0.000 2.307 286 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 286 I C 0.013 176.174 176.117 0.074 0.000 1.021 286 I CA -0.967 60.370 61.300 0.061 0.000 1.224 286 I CB 0.687 38.718 38.000 0.052 0.000 1.376 286 I HN 0.088 nan 8.210 nan 0.000 0.470 287 L N 5.697 126.978 121.223 0.097 0.000 2.640 287 L HA -0.024 4.316 4.340 -0.000 0.000 0.280 287 L C 0.944 177.878 176.870 0.107 0.000 1.229 287 L CA 0.479 55.388 54.840 0.115 0.000 0.919 287 L CB -0.223 41.943 42.059 0.179 0.000 1.168 287 L HN 0.594 nan 8.230 nan 0.000 0.496 288 E N 3.329 123.597 120.200 0.113 0.000 2.349 288 E HA 0.069 4.419 4.350 -0.000 0.000 0.262 288 E C -0.091 176.585 176.600 0.126 0.000 1.088 288 E CA -0.018 56.461 56.400 0.131 0.000 0.899 288 E CB 1.453 31.286 29.700 0.222 0.000 1.044 288 E HN 0.687 nan 8.360 nan 0.000 0.420 289 D N 0.012 120.463 120.400 0.086 0.000 2.530 289 D HA -0.031 4.609 4.640 -0.000 0.000 0.290 289 D C 0.029 176.329 176.300 -0.000 0.000 1.398 289 D CA -0.082 53.948 54.000 0.050 0.000 0.848 289 D CB -0.074 40.711 40.800 -0.025 0.000 1.279 289 D HN 0.252 nan 8.370 nan 0.000 0.483 290 E N 0.372 120.533 120.200 -0.065 0.000 2.368 290 E HA 0.177 4.527 4.350 -0.000 0.000 0.188 290 E C -0.635 175.708 176.600 -0.429 0.000 1.061 290 E CA -0.074 56.191 56.400 -0.225 0.000 0.933 290 E CB 0.182 29.715 29.700 -0.278 0.000 1.091 290 E HN 0.276 nan 8.360 nan 0.000 0.458 291 F N 0.833 120.772 119.950 -0.019 0.000 2.493 291 F HA 0.145 4.671 4.527 -0.001 0.000 0.329 291 F C 0.955 176.752 175.800 -0.006 0.000 1.126 291 F CA -0.968 57.024 58.000 -0.013 0.000 0.937 291 F CB 1.568 40.567 39.000 -0.001 0.000 1.146 291 F HN -0.244 nan 8.300 nan 0.000 0.442 292 T N 0.379 115.031 114.554 0.163 0.000 2.899 292 T HA 0.288 4.638 4.350 -0.000 0.000 0.284 292 T C -1.751 173.050 174.700 0.168 0.000 1.004 292 T CA -1.965 60.210 62.100 0.125 0.000 1.043 292 T CB 1.681 70.603 68.868 0.089 0.000 1.013 292 T HN 0.334 nan 8.240 nan 0.000 0.518 293 P HA -0.099 nan 4.420 nan 0.000 0.218 293 P C 1.448 178.857 177.300 0.182 0.000 1.148 293 P CA 0.956 64.123 63.100 0.111 0.000 0.822 293 P CB -0.108 31.628 31.700 0.060 0.000 0.784 294 F N 2.774 122.738 119.950 0.023 0.000 2.011 294 F HA -0.243 4.284 4.527 -0.000 0.000 0.296 294 F C 1.866 177.689 175.800 0.038 0.000 1.144 294 F CA 1.856 59.871 58.000 0.024 0.000 1.185 294 F CB -0.339 38.673 39.000 0.020 0.000 0.961 294 F HN -0.119 nan 8.300 nan 0.000 0.485 295 D N 0.314 120.937 120.400 0.372 0.000 2.265 295 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 295 D C 2.284 178.716 176.300 0.220 0.000 0.977 295 D CA 1.242 55.378 54.000 0.227 0.000 0.871 295 D CB -0.998 39.872 40.800 0.117 0.000 0.925 295 D HN 0.304 nan 8.370 nan 0.000 0.485 296 V N 0.983 121.004 119.914 0.179 0.000 2.358 296 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 296 V C 2.804 178.938 176.094 0.067 0.000 1.047 296 V CA 0.881 63.218 62.300 0.062 0.000 1.035 296 V CB -0.414 31.416 31.823 0.012 0.000 0.658 296 V HN 0.080 nan 8.190 nan 0.000 0.452 297 V N 0.152 120.127 119.914 0.101 0.000 2.343 297 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 297 V C 2.617 178.761 176.094 0.083 0.000 1.051 297 V CA 2.480 64.813 62.300 0.055 0.000 1.036 297 V CB -0.746 31.073 31.823 -0.007 0.000 0.654 297 V HN 0.524 nan 8.190 nan 0.000 0.451 298 R N -0.113 120.505 120.500 0.197 0.000 2.117 298 R HA -0.234 4.106 4.340 -0.000 0.000 0.243 298 R C 2.171 178.538 176.300 0.113 0.000 1.143 298 R CA 2.013 58.240 56.100 0.210 0.000 0.968 298 R CB -0.180 30.323 30.300 0.339 0.000 0.863 298 R HN 0.563 nan 8.270 nan 0.000 0.444 299 Q N -0.945 118.907 119.800 0.086 0.000 2.320 299 Q HA 0.131 4.471 4.340 -0.000 0.000 0.201 299 Q C -0.904 175.107 176.000 0.018 0.000 0.910 299 Q CA -0.196 55.635 55.803 0.046 0.000 0.946 299 Q CB 0.473 29.229 28.738 0.030 0.000 1.062 299 Q HN 0.376 nan 8.270 nan 0.000 0.503 300 C N 0.000 119.311 119.300 0.019 0.000 2.653 300 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 300 C CA 0.000 59.019 59.018 0.002 0.000 1.963 300 C CB 0.000 27.732 27.740 -0.013 0.000 2.134 300 C HN 0.000 nan 8.230 nan 0.000 0.568