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 1hcj_1_D DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE MADKQKNGIK VNFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGITH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.583 176.600 -0.028 0.000 0.988 3 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 3 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 4 G N 1.459 110.252 108.800 -0.012 0.000 2.719 4 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.211 4 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.211 4 G C 1.051 176.031 174.900 0.133 0.000 1.140 4 G CA 0.056 45.179 45.100 0.038 0.000 0.790 4 G HN 0.252 nan 8.290 nan 0.000 0.529 5 E N 1.290 121.534 120.200 0.074 0.000 2.153 5 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 5 E C 2.265 178.952 176.600 0.146 0.000 0.988 5 E CA 1.304 57.766 56.400 0.103 0.000 0.811 5 E CB -0.291 29.421 29.700 0.020 0.000 0.746 5 E HN 0.538 nan 8.360 nan 0.000 0.466 6 E N 1.416 121.655 120.200 0.065 0.000 2.338 6 E HA -0.082 4.268 4.350 -0.001 0.000 0.197 6 E C 1.992 178.587 176.600 -0.008 0.000 1.007 6 E CA 0.719 57.135 56.400 0.026 0.000 0.849 6 E CB -0.986 28.705 29.700 -0.014 0.000 0.774 6 E HN 0.444 nan 8.360 nan 0.000 0.506 7 L N -1.386 119.804 121.223 -0.055 0.000 2.551 7 L HA 0.227 4.566 4.340 -0.001 0.000 0.228 7 L C 1.249 177.923 176.870 -0.325 0.000 1.153 7 L CA 0.807 55.470 54.840 -0.295 0.000 0.851 7 L CB -0.259 41.422 42.059 -0.629 0.000 0.959 7 L HN 0.201 nan 8.230 nan 0.000 0.451 8 F N -1.399 118.587 119.950 0.060 0.000 2.698 8 F HA 0.067 4.594 4.527 -0.001 0.000 0.304 8 F C 2.131 177.993 175.800 0.103 0.000 1.108 8 F CA 0.076 58.147 58.000 0.117 0.000 1.263 8 F CB -0.101 38.938 39.000 0.066 0.000 1.013 8 F HN -0.019 nan 8.300 nan 0.000 0.532 9 T N -2.896 111.766 114.554 0.179 0.000 3.023 9 T HA 0.222 4.572 4.350 -0.001 0.000 0.266 9 T C 1.336 176.114 174.700 0.128 0.000 1.093 9 T CA 0.803 62.980 62.100 0.128 0.000 1.129 9 T CB -0.202 68.709 68.868 0.072 0.000 0.899 9 T HN 0.186 nan 8.240 nan 0.000 0.491 10 G N 0.622 109.500 108.800 0.129 0.000 2.990 10 G HA2 0.565 4.524 3.960 -0.001 0.000 0.208 10 G HA3 0.565 4.524 3.960 -0.001 0.000 0.208 10 G C -1.026 173.976 174.900 0.170 0.000 1.334 10 G CA -0.717 44.460 45.100 0.128 0.000 1.024 10 G HN 0.236 nan 8.290 nan 0.000 0.574 11 V N 0.082 120.075 119.914 0.132 0.000 2.498 11 V HA 0.419 4.539 4.120 -0.001 0.000 0.279 11 V C -0.205 175.957 176.094 0.114 0.000 1.048 11 V CA -0.293 62.078 62.300 0.118 0.000 0.967 11 V CB 1.142 33.004 31.823 0.065 0.000 0.988 11 V HN 0.344 nan 8.190 nan 0.000 0.473 12 V N 7.603 127.607 119.914 0.149 0.000 2.487 12 V HA 0.392 4.512 4.120 -0.001 0.000 0.298 12 V C -2.385 173.757 176.094 0.079 0.000 1.028 12 V CA -2.077 60.323 62.300 0.167 0.000 0.860 12 V CB 2.147 34.164 31.823 0.324 0.000 0.991 12 V HN 0.735 nan 8.190 nan 0.000 0.427 13 P HA 0.304 nan 4.420 nan 0.000 0.268 13 P C -0.788 176.510 177.300 -0.003 0.000 1.205 13 P CA 0.236 63.333 63.100 -0.006 0.000 0.771 13 P CB 0.526 32.228 31.700 0.002 0.000 0.858 14 I N 2.751 123.289 120.570 -0.053 0.000 2.569 14 I HA 0.397 4.567 4.170 -0.001 0.000 0.296 14 I C -0.514 175.574 176.117 -0.049 0.000 1.028 14 I CA -0.914 60.364 61.300 -0.035 0.000 1.082 14 I CB 1.866 39.827 38.000 -0.065 0.000 1.264 14 I HN 0.089 nan 8.210 nan 0.000 0.429 15 L N 6.514 127.726 121.223 -0.018 0.000 2.385 15 L HA 0.651 4.990 4.340 -0.001 0.000 0.273 15 L C -0.984 175.904 176.870 0.030 0.000 0.990 15 L CA -0.685 54.146 54.840 -0.015 0.000 0.821 15 L CB 2.105 44.158 42.059 -0.010 0.000 1.279 15 L HN 0.281 nan 8.230 nan 0.000 0.412 16 V N 4.035 123.976 119.914 0.045 0.000 2.588 16 V HA 0.527 4.647 4.120 -0.001 0.000 0.304 16 V C -0.670 175.501 176.094 0.128 0.000 1.042 16 V CA -0.668 61.714 62.300 0.136 0.000 0.877 16 V CB 2.339 34.331 31.823 0.282 0.000 0.996 16 V HN 0.747 nan 8.190 nan 0.000 0.425 17 E N 3.615 123.896 120.200 0.135 0.000 2.275 17 E HA 0.596 4.946 4.350 -0.001 0.000 0.270 17 E C -1.682 174.999 176.600 0.135 0.000 0.882 17 E CA -0.532 55.940 56.400 0.120 0.000 0.758 17 E CB 2.436 32.179 29.700 0.072 0.000 1.195 17 E HN 0.477 nan 8.360 nan 0.000 0.419 18 L N 3.005 124.316 121.223 0.146 0.000 2.385 18 L HA 0.576 4.916 4.340 -0.001 0.000 0.273 18 L C -1.504 175.356 176.870 -0.015 0.000 0.990 18 L CA -0.499 54.405 54.840 0.106 0.000 0.821 18 L CB 1.729 43.929 42.059 0.235 0.000 1.279 18 L HN 0.599 nan 8.230 nan 0.000 0.412 19 D N 3.584 123.930 120.400 -0.090 0.000 2.308 19 D HA 0.693 5.333 4.640 -0.001 0.000 0.242 19 D C -0.075 176.016 176.300 -0.349 0.000 1.059 19 D CA 0.072 53.955 54.000 -0.195 0.000 0.830 19 D CB 2.454 43.182 40.800 -0.119 0.000 1.161 19 D HN 0.819 nan 8.370 nan 0.000 0.494 20 G N 0.646 109.035 108.800 -0.685 0.000 2.658 20 G HA2 0.538 4.498 3.960 -0.001 0.000 0.292 20 G HA3 0.538 4.498 3.960 -0.001 0.000 0.292 20 G C -1.561 172.903 174.900 -0.726 0.000 1.320 20 G CA -0.471 44.097 45.100 -0.888 0.000 0.933 20 G HN 0.336 nan 8.290 nan 0.000 0.476 21 D N -0.656 119.535 120.400 -0.348 0.000 2.688 21 D HA 0.344 4.984 4.640 -0.001 0.000 0.210 21 D C -1.547 174.805 176.300 0.086 0.000 1.333 21 D CA -0.262 53.716 54.000 -0.036 0.000 0.920 21 D CB 1.815 42.592 40.800 -0.039 0.000 1.554 21 D HN 0.285 nan 8.370 nan 0.000 0.579 22 V N 5.282 125.320 119.914 0.207 0.000 2.376 22 V HA 0.431 4.550 4.120 -0.001 0.000 0.287 22 V C 0.841 177.076 176.094 0.234 0.000 1.015 22 V CA -0.781 61.610 62.300 0.152 0.000 0.834 22 V CB 1.134 32.930 31.823 -0.045 0.000 1.001 22 V HN 0.826 nan 8.190 nan 0.000 0.428 23 N N 4.126 122.974 118.700 0.247 0.000 2.710 23 N HA -0.261 4.479 4.740 -0.001 0.000 0.249 23 N C 1.178 176.807 175.510 0.199 0.000 1.059 23 N CA 0.628 53.829 53.050 0.252 0.000 0.720 23 N CB -0.550 38.122 38.487 0.308 0.000 0.983 23 N HN 1.366 nan 8.380 nan 0.000 0.544 24 G N -0.720 108.155 108.800 0.125 0.000 2.179 24 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.260 24 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.260 24 G C -0.210 174.686 174.900 -0.007 0.000 0.977 24 G CA 0.612 45.724 45.100 0.019 0.000 0.641 24 G HN 0.698 nan 8.290 nan 0.000 0.533 25 H N 1.394 120.498 119.070 0.056 0.000 2.846 25 H HA 0.517 5.073 4.556 -0.001 0.000 0.278 25 H C 0.630 176.060 175.328 0.170 0.000 1.117 25 H CA -0.050 56.044 56.048 0.076 0.000 1.406 25 H CB 0.700 30.478 29.762 0.027 0.000 1.445 25 H HN 0.194 nan 8.280 nan 0.000 0.469 26 K N 3.598 124.125 120.400 0.212 0.000 2.218 26 K HA 0.385 4.705 4.320 -0.001 0.000 0.276 26 K C -0.679 176.086 176.600 0.276 0.000 1.022 26 K CA -0.468 55.907 56.287 0.148 0.000 0.946 26 K CB 1.045 33.573 32.500 0.046 0.000 1.000 26 K HN 0.534 nan 8.250 nan 0.000 0.468 27 F N -2.544 117.397 119.950 -0.015 0.000 2.719 27 F HA 0.463 4.990 4.527 -0.001 0.000 0.309 27 F C -1.188 174.609 175.800 -0.006 0.000 1.138 27 F CA -0.976 57.013 58.000 -0.019 0.000 0.943 27 F CB 1.223 40.188 39.000 -0.057 0.000 1.304 27 F HN 0.219 nan 8.300 nan 0.000 0.445 28 S N 1.112 116.873 115.700 0.103 0.000 2.536 28 S HA 0.820 5.290 4.470 -0.001 0.000 0.287 28 S C -1.440 173.275 174.600 0.192 0.000 1.101 28 S CA -0.695 57.535 58.200 0.050 0.000 0.950 28 S CB 1.981 65.209 63.200 0.046 0.000 1.056 28 S HN 1.336 nan 8.310 nan 0.000 0.481 29 V N 1.610 121.644 119.914 0.199 0.000 2.760 29 V HA 0.842 4.962 4.120 -0.001 0.000 0.309 29 V C -0.965 175.247 176.094 0.196 0.000 1.077 29 V CA -0.178 62.284 62.300 0.269 0.000 0.910 29 V CB 2.119 34.191 31.823 0.415 0.000 1.008 29 V HN 0.789 nan 8.190 nan 0.000 0.424 30 S N 3.529 119.329 115.700 0.167 0.000 2.501 30 S HA 0.961 5.430 4.470 -0.001 0.000 0.301 30 S C -0.006 174.625 174.600 0.051 0.000 1.096 30 S CA -0.043 58.215 58.200 0.096 0.000 1.063 30 S CB 1.673 64.904 63.200 0.053 0.000 1.042 30 S HN 1.493 nan 8.310 nan 0.000 0.494 31 G N 1.178 109.964 108.800 -0.024 0.000 2.659 31 G HA2 0.725 4.684 3.960 -0.001 0.000 0.296 31 G HA3 0.725 4.684 3.960 -0.001 0.000 0.296 31 G C -1.759 172.981 174.900 -0.266 0.000 1.369 31 G CA -0.819 44.103 45.100 -0.296 0.000 0.937 31 G HN 0.697 nan 8.290 nan 0.000 0.485 32 E N -0.057 119.911 120.200 -0.386 0.000 2.375 32 E HA 0.754 5.103 4.350 -0.001 0.000 0.280 32 E C -0.190 176.243 176.600 -0.279 0.000 0.972 32 E CA -0.728 55.526 56.400 -0.243 0.000 0.782 32 E CB 1.856 31.458 29.700 -0.164 0.000 1.229 32 E HN 1.407 nan 8.360 nan 0.000 0.439 33 G N 1.350 110.024 108.800 -0.209 0.000 2.498 33 G HA2 0.421 4.380 3.960 -0.001 0.000 0.181 33 G HA3 0.421 4.380 3.960 -0.001 0.000 0.181 33 G C -1.655 173.139 174.900 -0.176 0.000 1.169 33 G CA -0.113 44.864 45.100 -0.205 0.000 0.992 33 G HN 0.882 nan 8.290 nan 0.000 0.490 34 E N -1.320 118.752 120.200 -0.213 0.000 2.390 34 E HA 0.591 4.941 4.350 -0.001 0.000 0.280 34 E C -0.640 175.745 176.600 -0.359 0.000 0.992 34 E CA -0.843 55.422 56.400 -0.225 0.000 0.790 34 E CB 1.686 31.307 29.700 -0.132 0.000 1.248 34 E HN 1.245 nan 8.360 nan 0.000 0.447 35 G N 0.512 109.017 108.800 -0.492 0.000 2.524 35 G HA2 0.493 4.453 3.960 -0.001 0.000 0.310 35 G HA3 0.493 4.453 3.960 -0.001 0.000 0.310 35 G C -1.529 173.301 174.900 -0.116 0.000 1.279 35 G CA -0.479 44.168 45.100 -0.754 0.000 0.974 35 G HN 0.432 nan 8.290 nan 0.000 0.484 36 D N 1.181 121.620 120.400 0.064 0.000 2.378 36 D HA 0.444 5.083 4.640 -0.001 0.000 0.265 36 D C 1.130 177.640 176.300 0.350 0.000 1.229 36 D CA -0.149 54.013 54.000 0.269 0.000 0.914 36 D CB 1.230 42.182 40.800 0.253 0.000 1.140 36 D HN 0.370 nan 8.370 nan 0.000 0.516 37 A N 1.896 124.992 122.820 0.460 0.000 2.067 37 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 37 A C 1.973 179.653 177.584 0.160 0.000 1.158 37 A CA 1.338 53.584 52.037 0.349 0.000 0.661 37 A CB -0.283 18.894 19.000 0.295 0.000 0.801 37 A HN 0.501 nan 8.150 nan 0.000 0.452 38 T N -1.054 113.534 114.554 0.056 0.000 2.803 38 T HA -0.176 4.173 4.350 -0.001 0.000 0.269 38 T C 1.092 175.508 174.700 -0.473 0.000 1.052 38 T CA 1.844 63.796 62.100 -0.247 0.000 1.136 38 T CB -0.423 68.213 68.868 -0.386 0.000 0.864 38 T HN 0.720 nan 8.240 nan 0.000 0.467 39 Y N -0.157 120.236 120.300 0.154 0.000 2.467 39 Y HA 0.437 4.987 4.550 -0.000 0.000 0.250 39 Y C 1.757 177.799 175.900 0.237 0.000 1.155 39 Y CA -0.411 57.798 58.100 0.182 0.000 1.249 39 Y CB 0.119 38.704 38.460 0.209 0.000 1.146 39 Y HN 0.227 nan 8.280 nan 0.000 0.524 40 G N 1.480 110.439 108.800 0.264 0.000 2.225 40 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.267 40 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.267 40 G C 0.063 175.090 174.900 0.211 0.000 1.024 40 G CA 0.425 45.665 45.100 0.234 0.000 0.784 40 G HN 0.375 nan 8.290 nan 0.000 0.507 41 K N -0.297 120.194 120.400 0.152 0.000 2.221 41 K HA 0.769 5.089 4.320 -0.001 0.000 0.258 41 K C -0.103 176.395 176.600 -0.171 0.000 0.944 41 K CA -1.169 55.043 56.287 -0.125 0.000 0.823 41 K CB 0.949 33.377 32.500 -0.119 0.000 1.113 41 K HN 0.616 nan 8.250 nan 0.000 0.431 42 L N -0.130 120.928 121.223 -0.274 0.000 2.434 42 L HA 0.653 4.992 4.340 -0.001 0.000 0.260 42 L C -1.215 175.502 176.870 -0.254 0.000 0.983 42 L CA -0.418 54.250 54.840 -0.286 0.000 0.820 42 L CB 2.133 44.008 42.059 -0.307 0.000 1.361 42 L HN 0.451 nan 8.230 nan 0.000 0.410 43 T N 3.266 117.678 114.554 -0.238 0.000 2.840 43 T HA 0.820 5.170 4.350 -0.001 0.000 0.287 43 T C -0.560 174.014 174.700 -0.211 0.000 0.991 43 T CA -0.273 61.709 62.100 -0.197 0.000 0.964 43 T CB 1.014 69.775 68.868 -0.178 0.000 0.954 43 T HN 0.611 nan 8.240 nan 0.000 0.438 44 L N 2.261 123.354 121.223 -0.216 0.000 2.393 44 L HA 0.679 5.019 4.340 -0.001 0.000 0.260 44 L C -0.495 176.068 176.870 -0.511 0.000 1.002 44 L CA -1.031 53.574 54.840 -0.391 0.000 0.818 44 L CB 2.696 44.496 42.059 -0.431 0.000 1.369 44 L HN 0.432 nan 8.230 nan 0.000 0.412 45 K N 1.553 121.534 120.400 -0.698 0.000 2.397 45 K HA 0.639 4.959 4.320 -0.001 0.000 0.253 45 K C -1.840 174.238 176.600 -0.871 0.000 0.932 45 K CA -0.435 55.507 56.287 -0.574 0.000 0.795 45 K CB 1.441 33.764 32.500 -0.294 0.000 1.159 45 K HN 0.303 nan 8.250 nan 0.000 0.424 46 F N 3.875 123.686 119.950 -0.232 0.000 2.480 46 F HA 0.504 5.030 4.527 -0.001 0.000 0.329 46 F C 0.036 175.789 175.800 -0.080 0.000 1.091 46 F CA -1.040 56.820 58.000 -0.232 0.000 0.972 46 F CB 1.334 40.112 39.000 -0.370 0.000 1.150 46 F HN 0.190 nan 8.300 nan 0.000 0.467 47 I N 2.135 122.847 120.570 0.237 0.000 2.466 47 I HA 0.132 4.302 4.170 -0.001 0.000 0.289 47 I C -0.558 175.814 176.117 0.425 0.000 1.026 47 I CA -0.920 60.551 61.300 0.285 0.000 1.078 47 I CB 1.462 39.538 38.000 0.128 0.000 1.249 47 I HN 0.618 nan 8.210 nan 0.000 0.429 48 C N 6.596 126.216 119.300 0.532 0.000 2.520 48 C HA 0.193 4.653 4.460 -0.001 0.000 0.369 48 C C 1.876 177.004 174.990 0.230 0.000 1.244 48 C CA -0.015 59.220 59.018 0.361 0.000 1.677 48 C CB -1.178 26.711 27.740 0.248 0.000 2.324 48 C HN 0.949 nan 8.230 nan 0.000 0.557 49 T N 0.896 115.562 114.554 0.186 0.000 3.160 49 T HA -0.051 4.298 4.350 -0.001 0.000 0.257 49 T C 1.110 175.872 174.700 0.104 0.000 1.147 49 T CA 1.176 63.351 62.100 0.125 0.000 1.064 49 T CB -0.426 68.501 68.868 0.098 0.000 0.949 49 T HN 0.847 nan 8.240 nan 0.000 0.526 50 T N -2.288 112.337 114.554 0.118 0.000 3.092 50 T HA 0.627 4.977 4.350 -0.001 0.000 0.258 50 T C 1.186 175.938 174.700 0.085 0.000 1.031 50 T CA -0.001 62.157 62.100 0.097 0.000 0.925 50 T CB 0.257 69.194 68.868 0.115 0.000 1.036 50 T HN 0.854 nan 8.240 nan 0.000 0.544 51 G N 1.704 110.558 108.800 0.089 0.000 2.358 51 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.198 51 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.198 51 G C -1.317 173.623 174.900 0.067 0.000 1.220 51 G CA -1.056 44.087 45.100 0.071 0.000 1.187 51 G HN 0.392 nan 8.290 nan 0.000 0.544 52 K N 0.719 121.137 120.400 0.030 0.000 2.412 52 K HA 0.277 4.596 4.320 -0.001 0.000 0.281 52 K C 0.489 177.038 176.600 -0.085 0.000 1.027 52 K CA -0.258 56.022 56.287 -0.013 0.000 0.989 52 K CB 0.867 33.343 32.500 -0.039 0.000 0.935 52 K HN 0.403 nan 8.250 nan 0.000 0.475 53 L N 6.053 127.168 121.223 -0.179 0.000 2.410 53 L HA 0.045 4.385 4.340 -0.001 0.000 0.273 53 L C -1.192 175.449 176.870 -0.381 0.000 1.152 53 L CA -1.258 53.320 54.840 -0.436 0.000 0.855 53 L CB 0.978 42.577 42.059 -0.766 0.000 1.129 53 L HN 0.517 nan 8.230 nan 0.000 0.463 54 P HA -0.012 nan 4.420 nan 0.000 0.236 54 P C -0.095 176.855 177.300 -0.583 0.000 1.177 54 P CA 0.525 63.350 63.100 -0.459 0.000 0.773 54 P CB 0.151 31.531 31.700 -0.534 0.000 0.878 55 V N -5.276 114.231 119.914 -0.679 0.000 3.126 55 V HA 0.717 4.836 4.120 -0.001 0.000 0.314 55 V C -3.123 172.698 176.094 -0.455 0.000 1.138 55 V CA -3.357 58.539 62.300 -0.673 0.000 1.034 55 V CB 1.269 32.727 31.823 -0.607 0.000 1.075 55 V HN -0.341 nan 8.190 nan 0.000 0.442 56 P HA 0.224 nan 4.420 nan 0.000 0.271 56 P C -0.198 177.086 177.300 -0.026 0.000 1.216 56 P CA 0.132 63.198 63.100 -0.057 0.000 0.776 56 P CB 0.416 32.098 31.700 -0.031 0.000 0.881 57 W N 3.929 125.301 121.300 0.120 0.000 2.321 57 W HA -0.135 4.524 4.660 -0.001 0.000 0.306 57 W C -0.714 175.882 176.519 0.128 0.000 1.217 57 W CA 1.503 58.947 57.345 0.164 0.000 1.257 57 W CB -2.371 27.272 29.460 0.306 0.000 1.145 57 W HN 0.560 nan 8.180 nan 0.000 0.509 58 P HA -0.191 nan 4.420 nan 0.000 0.218 58 P C 1.666 179.165 177.300 0.332 0.000 1.148 58 P CA 2.777 66.086 63.100 0.349 0.000 0.822 58 P CB -0.453 31.447 31.700 0.333 0.000 0.784 59 T N -3.669 110.940 114.554 0.092 0.000 3.051 59 T HA -0.031 4.318 4.350 -0.001 0.000 0.269 59 T C 1.334 176.219 174.700 0.308 0.000 1.127 59 T CA 0.888 63.088 62.100 0.167 0.000 1.107 59 T CB -0.917 67.979 68.868 0.046 0.000 0.898 59 T HN 0.075 nan 8.240 nan 0.000 0.517 60 L N 0.245 121.518 121.223 0.084 0.000 2.693 60 L HA 0.318 4.658 4.340 -0.001 0.000 0.235 60 L C 2.266 178.895 176.870 -0.402 0.000 1.127 60 L CA -0.215 54.461 54.840 -0.274 0.000 0.914 60 L CB 0.157 41.794 42.059 -0.703 0.000 1.193 60 L HN 0.085 nan 8.230 nan 0.000 0.502 61 V N 0.545 120.446 119.914 -0.021 0.000 2.287 61 V HA -0.305 3.815 4.120 -0.001 0.000 0.248 61 V C 2.767 178.878 176.094 0.028 0.000 1.053 61 V CA 2.769 65.049 62.300 -0.033 0.000 1.027 61 V CB -0.800 30.882 31.823 -0.236 0.000 0.646 61 V HN 0.687 nan 8.190 nan 0.000 0.447 62 T N -3.145 111.515 114.554 0.176 0.000 2.867 62 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 62 T C 1.746 176.563 174.700 0.196 0.000 1.057 62 T CA 1.909 64.159 62.100 0.249 0.000 1.136 62 T CB -0.626 68.523 68.868 0.469 0.000 0.874 62 T HN 0.469 nan 8.240 nan 0.000 0.466 63 T N 1.452 116.049 114.554 0.073 0.000 2.770 63 T HA 0.186 4.535 4.350 -0.001 0.000 0.263 63 T C 0.564 175.306 174.700 0.071 0.000 1.039 63 T CA 0.434 62.548 62.100 0.024 0.000 1.142 63 T CB -0.422 68.379 68.868 -0.111 0.000 0.868 63 T HN 0.273 nan 8.240 nan 0.000 0.435 69 Q N 0.451 120.194 119.800 -0.095 0.000 2.561 69 Q HA -0.089 4.251 4.340 -0.001 0.000 0.217 69 Q C 2.069 177.702 176.000 -0.611 0.000 0.980 69 Q CA 1.692 57.168 55.803 -0.546 0.000 0.927 69 Q CB -0.085 27.927 28.738 -1.211 0.000 0.980 69 Q HN 1.136 nan 8.270 nan 0.000 0.525 70 C N -1.559 117.560 119.300 -0.302 0.000 2.437 70 C HA -0.012 4.447 4.460 -0.001 0.000 0.283 70 C C 1.641 176.179 174.990 -0.752 0.000 1.424 70 C CA -0.277 58.466 59.018 -0.457 0.000 1.782 70 C CB -1.300 26.124 27.740 -0.527 0.000 1.833 70 C HN 0.261 nan 8.230 nan 0.000 0.532 71 F N 2.169 122.035 119.950 -0.140 0.000 2.773 71 F HA 0.216 4.743 4.527 -0.000 0.000 0.304 71 F C 1.576 177.364 175.800 -0.020 0.000 1.129 71 F CA -0.032 57.943 58.000 -0.042 0.000 1.378 71 F CB -0.558 38.469 39.000 0.045 0.000 1.095 71 F HN 0.047 nan 8.300 nan 0.000 0.565 72 S N 0.696 116.439 115.700 0.072 0.000 2.579 72 S HA 0.115 4.584 4.470 -0.001 0.000 0.275 72 S C 0.507 175.187 174.600 0.132 0.000 1.345 72 S CA -0.619 57.633 58.200 0.087 0.000 1.031 72 S CB 0.600 63.846 63.200 0.077 0.000 0.892 72 S HN 0.294 nan 8.310 nan 0.000 0.529 73 R N 1.736 122.277 120.500 0.069 0.000 2.196 73 R HA 0.187 4.526 4.340 -0.001 0.000 0.340 73 R C -1.649 174.630 176.300 -0.035 0.000 1.043 73 R CA -0.223 55.911 56.100 0.056 0.000 0.883 73 R CB 0.052 30.372 30.300 0.034 0.000 1.078 73 R HN 0.555 nan 8.270 nan 0.000 0.462 74 Y N 6.461 126.729 120.300 -0.052 0.000 2.367 74 Y HA 0.297 4.847 4.550 -0.001 0.000 0.342 74 Y C -1.781 174.045 175.900 -0.123 0.000 0.979 74 Y CA -2.336 55.706 58.100 -0.096 0.000 1.161 74 Y CB 1.216 39.620 38.460 -0.093 0.000 1.155 74 Y HN 0.610 nan 8.280 nan 0.000 0.503 75 P HA -0.024 nan 4.420 nan 0.000 0.269 75 P C 0.421 177.661 177.300 -0.099 0.000 1.217 75 P CA 0.037 63.081 63.100 -0.093 0.000 0.783 75 P CB 0.943 32.574 31.700 -0.116 0.000 0.898 76 D N 0.382 120.780 120.400 -0.002 0.000 2.172 76 D HA -0.216 4.424 4.640 -0.001 0.000 0.196 76 D C 1.554 177.867 176.300 0.021 0.000 0.999 76 D CA 1.559 55.571 54.000 0.020 0.000 0.856 76 D CB -0.494 40.341 40.800 0.057 0.000 0.934 76 D HN 0.634 nan 8.370 nan 0.000 0.453 77 H N -0.907 118.164 119.070 0.001 0.000 2.555 77 H HA 0.115 4.670 4.556 -0.001 0.000 0.269 77 H C 1.334 176.671 175.328 0.014 0.000 0.988 77 H CA 0.358 56.404 56.048 -0.004 0.000 1.178 77 H CB -0.293 29.456 29.762 -0.021 0.000 1.373 77 H HN 0.191 nan 8.280 nan 0.000 0.588 78 M N 0.451 119.840 119.600 -0.351 0.000 2.405 78 M HA 0.152 4.632 4.480 -0.001 0.000 0.292 78 M C 1.300 177.633 176.300 0.055 0.000 1.111 78 M CA -0.060 55.158 55.300 -0.135 0.000 0.979 78 M CB 0.601 33.030 32.600 -0.284 0.000 1.426 78 M HN 0.025 nan 8.290 nan 0.000 0.509 79 K N 0.638 121.029 120.400 -0.015 0.000 2.211 79 K HA -0.028 4.292 4.320 -0.001 0.000 0.203 79 K C 1.595 178.109 176.600 -0.143 0.000 1.050 79 K CA 0.901 57.154 56.287 -0.057 0.000 0.945 79 K CB 0.065 32.537 32.500 -0.047 0.000 0.732 79 K HN 0.287 nan 8.250 nan 0.000 0.451 80 R N 0.026 120.418 120.500 -0.181 0.000 2.357 80 R HA -0.067 4.273 4.340 -0.001 0.000 0.202 80 R C 0.345 176.328 176.300 -0.529 0.000 1.047 80 R CA 0.762 56.654 56.100 -0.346 0.000 1.034 80 R CB -0.062 29.989 30.300 -0.415 0.000 0.875 80 R HN 0.363 nan 8.270 nan 0.000 0.473 81 H N -1.923 117.039 119.070 -0.179 0.000 2.785 81 H HA 0.104 4.659 4.556 -0.001 0.000 0.268 81 H C -0.576 174.556 175.328 -0.327 0.000 1.153 81 H CA -0.367 55.561 56.048 -0.199 0.000 1.111 81 H CB 0.549 30.153 29.762 -0.263 0.000 1.633 81 H HN -0.063 nan 8.280 nan 0.000 0.576 82 D N 0.653 120.754 120.400 -0.498 0.000 2.522 82 D HA -0.044 4.596 4.640 -0.001 0.000 0.218 82 D C 0.877 176.949 176.300 -0.381 0.000 1.149 82 D CA -0.421 53.068 54.000 -0.852 0.000 0.981 82 D CB -0.388 39.821 40.800 -0.984 0.000 1.041 82 D HN 0.239 nan 8.370 nan 0.000 0.518 83 F N 2.917 122.618 119.950 -0.415 0.000 2.126 83 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 83 F C 1.200 176.807 175.800 -0.321 0.000 1.096 83 F CA 1.481 59.248 58.000 -0.388 0.000 1.255 83 F CB -0.182 38.505 39.000 -0.522 0.000 0.997 83 F HN 0.198 nan 8.300 nan 0.000 0.479 84 F N 1.047 120.951 119.950 -0.078 0.000 2.069 84 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 84 F C 2.418 178.157 175.800 -0.101 0.000 1.113 84 F CA 1.905 59.880 58.000 -0.042 0.000 1.214 84 F CB -1.091 37.935 39.000 0.042 0.000 0.978 84 F HN -0.150 nan 8.300 nan 0.000 0.474 85 K N 0.194 120.551 120.400 -0.072 0.000 2.217 85 K HA -0.088 4.232 4.320 -0.001 0.000 0.202 85 K C 2.265 178.825 176.600 -0.067 0.000 1.051 85 K CA 1.328 57.537 56.287 -0.130 0.000 0.952 85 K CB -0.357 31.982 32.500 -0.269 0.000 0.736 85 K HN 0.336 nan 8.250 nan 0.000 0.453 86 S N 0.954 116.537 115.700 -0.195 0.000 2.402 86 S HA -0.079 4.390 4.470 -0.001 0.000 0.229 86 S C 2.107 176.593 174.600 -0.190 0.000 1.021 86 S CA 0.911 58.995 58.200 -0.194 0.000 0.974 86 S CB -0.141 62.908 63.200 -0.252 0.000 0.800 86 S HN 0.252 nan 8.310 nan 0.000 0.484 87 A N 1.066 123.719 122.820 -0.278 0.000 2.235 87 A HA 0.366 4.685 4.320 -0.001 0.000 0.208 87 A C 0.883 178.470 177.584 0.005 0.000 1.172 87 A CA 0.268 52.200 52.037 -0.175 0.000 0.786 87 A CB -0.404 18.460 19.000 -0.226 0.000 0.804 87 A HN 0.495 nan 8.150 nan 0.000 0.479 88 M N 0.033 119.679 119.600 0.077 0.000 2.264 88 M HA 0.291 4.770 4.480 -0.001 0.000 0.352 88 M C -2.057 174.284 176.300 0.068 0.000 1.173 88 M CA -2.196 53.206 55.300 0.171 0.000 1.075 88 M CB 1.029 33.890 32.600 0.434 0.000 1.621 88 M HN -0.023 nan 8.290 nan 0.000 0.457 89 P HA 0.198 nan 4.420 nan 0.000 0.260 89 P C 0.642 178.037 177.300 0.159 0.000 1.203 89 P CA 0.464 63.625 63.100 0.101 0.000 0.866 89 P CB 0.712 32.365 31.700 -0.078 0.000 1.163 90 E N 0.509 120.756 120.200 0.078 0.000 2.085 90 E HA 0.128 4.477 4.350 -0.001 0.000 0.194 90 E C 1.091 177.724 176.600 0.055 0.000 0.994 90 E CA 1.334 57.769 56.400 0.060 0.000 0.801 90 E CB -0.442 29.282 29.700 0.040 0.000 0.743 90 E HN 0.269 nan 8.360 nan 0.000 0.453 91 G N -0.589 108.241 108.800 0.050 0.000 2.566 91 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.599 91 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.599 91 G C -1.246 173.689 174.900 0.059 0.000 1.292 91 G CA -0.516 44.568 45.100 -0.027 0.000 0.922 91 G HN 0.229 nan 8.290 nan 0.000 0.514 92 Y N -3.188 117.195 120.300 0.137 0.000 2.588 92 Y HA 0.787 5.336 4.550 -0.001 0.000 0.343 92 Y C -0.299 175.708 175.900 0.179 0.000 1.065 92 Y CA -1.717 56.498 58.100 0.192 0.000 1.038 92 Y CB 1.178 39.836 38.460 0.330 0.000 1.297 92 Y HN 0.746 nan 8.280 nan 0.000 0.467 93 V N 2.638 122.811 119.914 0.432 0.000 2.394 93 V HA 0.357 4.476 4.120 -0.001 0.000 0.282 93 V C -0.567 175.742 176.094 0.359 0.000 1.031 93 V CA -0.514 61.967 62.300 0.302 0.000 0.881 93 V CB 1.286 33.222 31.823 0.188 0.000 0.982 93 V HN 0.837 nan 8.190 nan 0.000 0.451 94 Q N 4.007 124.011 119.800 0.340 0.000 2.368 94 Q HA 0.483 4.823 4.340 -0.001 0.000 0.263 94 Q C -0.729 175.386 176.000 0.192 0.000 1.009 94 Q CA -0.394 55.590 55.803 0.302 0.000 0.818 94 Q CB 1.297 30.270 28.738 0.393 0.000 1.239 94 Q HN 0.786 nan 8.270 nan 0.000 0.464 95 E N 2.909 123.194 120.200 0.141 0.000 2.212 95 E HA 0.553 4.902 4.350 -0.001 0.000 0.268 95 E C -1.003 175.647 176.600 0.084 0.000 0.902 95 E CA -0.657 55.803 56.400 0.100 0.000 0.779 95 E CB 1.734 31.479 29.700 0.076 0.000 1.172 95 E HN 0.466 nan 8.360 nan 0.000 0.409 96 R N 0.729 121.260 120.500 0.051 0.000 2.799 96 R HA 0.552 4.892 4.340 -0.001 0.000 0.270 96 R C -1.206 175.061 176.300 -0.055 0.000 1.010 96 R CA -0.869 55.236 56.100 0.009 0.000 0.916 96 R CB 2.408 32.694 30.300 -0.023 0.000 1.228 96 R HN 0.404 nan 8.270 nan 0.000 0.469 97 T N 1.865 116.346 114.554 -0.121 0.000 2.841 97 T HA 0.515 4.864 4.350 -0.001 0.000 0.285 97 T C -0.306 174.106 174.700 -0.480 0.000 0.991 97 T CA -0.511 61.395 62.100 -0.323 0.000 0.966 97 T CB 0.980 69.575 68.868 -0.455 0.000 0.962 97 T HN 0.302 nan 8.240 nan 0.000 0.438 98 I N 3.542 123.770 120.570 -0.571 0.000 2.382 98 I HA 0.384 4.554 4.170 -0.001 0.000 0.285 98 I C -0.940 174.768 176.117 -0.682 0.000 1.007 98 I CA -0.761 60.127 61.300 -0.687 0.000 1.142 98 I CB 0.947 38.486 38.000 -0.769 0.000 1.289 98 I HN 0.549 nan 8.210 nan 0.000 0.453 99 F N 6.205 125.960 119.950 -0.325 0.000 2.375 99 F HA 0.371 4.898 4.527 -0.001 0.000 0.362 99 F C 0.025 175.626 175.800 -0.331 0.000 1.129 99 F CA -0.438 57.424 58.000 -0.229 0.000 1.154 99 F CB 0.175 39.119 39.000 -0.094 0.000 1.205 99 F HN 0.223 nan 8.300 nan 0.000 0.513 100 F N 2.711 122.643 119.950 -0.030 0.000 2.445 100 F HA 0.191 4.718 4.527 -0.001 0.000 0.359 100 F C 0.832 176.632 175.800 -0.001 0.000 1.101 100 F CA -0.766 57.226 58.000 -0.014 0.000 1.177 100 F CB 0.610 39.595 39.000 -0.026 0.000 1.110 100 F HN 0.336 nan 8.300 nan 0.000 0.522 101 K N 4.168 124.658 120.400 0.150 0.000 2.453 101 K HA -0.076 4.244 4.320 -0.001 0.000 0.280 101 K C 0.019 176.665 176.600 0.077 0.000 1.045 101 K CA 0.399 56.737 56.287 0.085 0.000 1.059 101 K CB 0.015 32.550 32.500 0.059 0.000 0.901 101 K HN 0.694 nan 8.250 nan 0.000 0.475 102 D N 2.043 122.466 120.400 0.037 0.000 2.945 102 D HA -0.210 4.430 4.640 -0.001 0.000 0.225 102 D C -0.510 175.798 176.300 0.013 0.000 1.158 102 D CA 1.355 55.367 54.000 0.019 0.000 0.805 102 D CB -0.573 40.240 40.800 0.023 0.000 1.098 102 D HN 0.712 nan 8.370 nan 0.000 0.426 103 D N -2.065 118.333 120.400 -0.003 0.000 2.946 103 D HA 0.518 5.158 4.640 -0.001 0.000 0.337 103 D C 0.712 176.843 176.300 -0.282 0.000 1.332 103 D CA 0.260 54.211 54.000 -0.080 0.000 0.935 103 D CB 0.594 41.406 40.800 0.020 0.000 1.440 103 D HN -0.008 nan 8.370 nan 0.000 0.540 104 G N -0.572 107.719 108.800 -0.849 0.000 2.590 104 G HA2 0.399 4.359 3.960 -0.001 0.000 0.276 104 G HA3 0.399 4.359 3.960 -0.001 0.000 0.276 104 G C -0.255 174.160 174.900 -0.808 0.000 1.337 104 G CA -0.004 44.284 45.100 -1.353 0.000 1.030 104 G HN 0.689 nan 8.290 nan 0.000 0.534 105 N N -3.006 115.389 118.700 -0.508 0.000 2.284 105 N HA 0.485 5.225 4.740 -0.001 0.000 0.289 105 N C -1.823 173.821 175.510 0.223 0.000 1.179 105 N CA -0.872 52.104 53.050 -0.124 0.000 0.774 105 N CB 1.574 39.893 38.487 -0.280 0.000 1.548 105 N HN 0.332 nan 8.380 nan 0.000 0.473 106 Y N 0.041 120.415 120.300 0.124 0.000 2.387 106 Y HA 0.520 5.070 4.550 -0.001 0.000 0.336 106 Y C -0.115 175.740 175.900 -0.074 0.000 1.067 106 Y CA -1.078 57.093 58.100 0.119 0.000 1.114 106 Y CB 1.790 40.345 38.460 0.159 0.000 1.208 106 Y HN 0.435 nan 8.280 nan 0.000 0.458 107 K N 2.087 122.553 120.400 0.109 0.000 2.413 107 K HA 0.539 4.859 4.320 -0.001 0.000 0.257 107 K C -0.711 175.900 176.600 0.017 0.000 0.946 107 K CA -0.635 55.657 56.287 0.007 0.000 0.823 107 K CB 1.793 34.286 32.500 -0.012 0.000 1.109 107 K HN 0.766 nan 8.250 nan 0.000 0.427 108 T N -0.086 114.477 114.554 0.015 0.000 2.908 108 T HA 0.557 4.907 4.350 -0.001 0.000 0.290 108 T C -0.586 174.136 174.700 0.037 0.000 1.034 108 T CA -1.042 61.069 62.100 0.019 0.000 1.010 108 T CB 2.078 70.965 68.868 0.032 0.000 1.068 108 T HN 0.585 nan 8.240 nan 0.000 0.481 109 R N 0.808 121.332 120.500 0.041 0.000 2.538 109 R HA 0.711 5.050 4.340 -0.001 0.000 0.292 109 R C -1.665 174.680 176.300 0.076 0.000 1.008 109 R CA -0.663 55.474 56.100 0.063 0.000 0.896 109 R CB 1.550 31.879 30.300 0.049 0.000 1.187 109 R HN 1.021 nan 8.270 nan 0.000 0.440 110 A N 3.575 126.462 122.820 0.112 0.000 2.435 110 A HA 0.506 4.826 4.320 -0.001 0.000 0.304 110 A C -1.251 176.407 177.584 0.124 0.000 1.064 110 A CA -0.804 51.304 52.037 0.119 0.000 0.727 110 A CB 1.746 20.835 19.000 0.149 0.000 1.284 110 A HN 0.791 nan 8.150 nan 0.000 0.415 111 E N 0.936 121.187 120.200 0.084 0.000 2.133 111 E HA 0.478 4.828 4.350 -0.001 0.000 0.274 111 E C -1.324 175.272 176.600 -0.006 0.000 0.930 111 E CA -0.634 55.797 56.400 0.052 0.000 0.770 111 E CB 2.083 31.805 29.700 0.037 0.000 1.104 111 E HN 0.307 nan 8.360 nan 0.000 0.403 112 V N 4.902 124.743 119.914 -0.122 0.000 2.313 112 V HA 0.357 4.477 4.120 -0.001 0.000 0.278 112 V C -0.097 175.794 176.094 -0.339 0.000 1.017 112 V CA -0.473 61.662 62.300 -0.275 0.000 0.823 112 V CB 0.487 32.016 31.823 -0.490 0.000 1.010 112 V HN 0.671 nan 8.190 nan 0.000 0.443 113 K N 3.322 123.603 120.400 -0.199 0.000 2.578 113 K HA 0.596 4.916 4.320 -0.001 0.000 0.287 113 K C -1.558 174.965 176.600 -0.127 0.000 1.010 113 K CA -0.937 55.283 56.287 -0.111 0.000 0.889 113 K CB 1.549 34.033 32.500 -0.026 0.000 1.514 113 K HN 0.173 nan 8.250 nan 0.000 0.424 114 F N 1.399 121.328 119.950 -0.035 0.000 2.412 114 F HA 0.241 4.768 4.527 -0.001 0.000 0.348 114 F C 0.114 175.900 175.800 -0.023 0.000 1.102 114 F CA 0.197 58.176 58.000 -0.035 0.000 1.196 114 F CB 1.340 40.303 39.000 -0.062 0.000 1.144 114 F HN 0.431 nan 8.300 nan 0.000 0.541 115 E N 2.578 122.865 120.200 0.146 0.000 2.437 115 E HA 0.435 4.785 4.350 -0.001 0.000 0.238 115 E C 0.467 177.126 176.600 0.100 0.000 0.969 115 E CA -0.279 56.174 56.400 0.089 0.000 0.759 115 E CB 1.102 30.827 29.700 0.042 0.000 1.283 115 E HN 0.871 nan 8.360 nan 0.000 0.416 116 G N 2.154 111.012 108.800 0.097 0.000 2.509 116 G HA2 -0.465 3.495 3.960 -0.001 0.000 0.259 116 G HA3 -0.465 3.495 3.960 -0.001 0.000 0.259 116 G C 0.625 175.600 174.900 0.124 0.000 1.169 116 G CA 0.123 45.265 45.100 0.070 0.000 0.953 116 G HN 0.560 nan 8.290 nan 0.000 0.563 117 D N -0.172 120.292 120.400 0.108 0.000 2.340 117 D HA 0.483 5.123 4.640 -0.001 0.000 0.220 117 D C 1.491 177.943 176.300 0.254 0.000 1.039 117 D CA 2.173 56.263 54.000 0.150 0.000 0.866 117 D CB 0.039 40.875 40.800 0.059 0.000 0.913 117 D HN 1.232 nan 8.370 nan 0.000 0.523 118 T N -0.821 113.840 114.554 0.177 0.000 2.867 118 T HA 0.487 4.836 4.350 -0.001 0.000 0.282 118 T C -0.273 174.367 174.700 -0.099 0.000 1.000 118 T CA -0.656 61.483 62.100 0.064 0.000 1.042 118 T CB 1.333 70.213 68.868 0.020 0.000 0.973 118 T HN 0.215 nan 8.240 nan 0.000 0.465 119 L N 6.750 127.817 121.223 -0.259 0.000 2.283 119 L HA 0.585 4.925 4.340 -0.001 0.000 0.287 119 L C -0.228 176.544 176.870 -0.162 0.000 1.073 119 L CA -0.349 54.202 54.840 -0.481 0.000 0.822 119 L CB 0.460 42.295 42.059 -0.373 0.000 1.186 119 L HN 0.670 nan 8.230 nan 0.000 0.436 120 V N 2.597 122.420 119.914 -0.152 0.000 2.547 120 V HA 0.547 4.667 4.120 -0.001 0.000 0.299 120 V C -0.496 175.587 176.094 -0.018 0.000 1.040 120 V CA -0.685 61.588 62.300 -0.045 0.000 0.913 120 V CB 1.682 33.491 31.823 -0.023 0.000 0.992 120 V HN 0.899 nan 8.190 nan 0.000 0.449 121 N N 3.773 122.500 118.700 0.046 0.000 2.569 121 N HA 0.468 5.208 4.740 -0.001 0.000 0.254 121 N C -0.859 174.714 175.510 0.104 0.000 1.004 121 N CA -0.734 52.369 53.050 0.088 0.000 0.904 121 N CB 1.046 39.628 38.487 0.158 0.000 1.165 121 N HN 0.763 nan 8.380 nan 0.000 0.513 122 R N 3.674 124.221 120.500 0.078 0.000 2.310 122 R HA 0.476 4.815 4.340 -0.001 0.000 0.324 122 R C -0.747 175.600 176.300 0.077 0.000 0.955 122 R CA -0.464 55.680 56.100 0.074 0.000 0.830 122 R CB 1.354 31.683 30.300 0.047 0.000 1.154 122 R HN 0.438 nan 8.270 nan 0.000 0.458 123 I N 1.259 121.880 120.570 0.084 0.000 2.603 123 I HA 0.314 4.483 4.170 -0.001 0.000 0.300 123 I C -0.107 176.022 176.117 0.021 0.000 1.017 123 I CA -0.700 60.642 61.300 0.069 0.000 1.098 123 I CB 2.260 40.321 38.000 0.101 0.000 1.279 123 I HN 0.389 nan 8.210 nan 0.000 0.437 124 E N 5.222 125.423 120.200 0.002 0.000 2.210 124 E HA 0.646 4.996 4.350 -0.001 0.000 0.266 124 E C -1.400 175.164 176.600 -0.060 0.000 0.883 124 E CA -0.763 55.612 56.400 -0.041 0.000 0.761 124 E CB 3.069 32.752 29.700 -0.027 0.000 1.156 124 E HN 0.384 nan 8.360 nan 0.000 0.412 125 L N 2.882 124.031 121.223 -0.124 0.000 2.410 125 L HA 0.563 4.902 4.340 -0.001 0.000 0.270 125 L C -1.482 175.303 176.870 -0.142 0.000 0.983 125 L CA -0.755 53.999 54.840 -0.143 0.000 0.822 125 L CB 1.331 43.245 42.059 -0.242 0.000 1.285 125 L HN 0.303 nan 8.230 nan 0.000 0.409 126 K N 3.343 123.707 120.400 -0.060 0.000 2.463 126 K HA 0.717 5.037 4.320 -0.001 0.000 0.255 126 K C -0.741 175.924 176.600 0.108 0.000 0.942 126 K CA -0.309 55.979 56.287 0.001 0.000 0.814 126 K CB 1.985 34.495 32.500 0.017 0.000 1.122 126 K HN 0.633 nan 8.250 nan 0.000 0.425 127 G N 5.042 113.949 108.800 0.179 0.000 2.368 127 G HA2 0.621 4.581 3.960 -0.001 0.000 0.320 127 G HA3 0.621 4.581 3.960 -0.001 0.000 0.320 127 G C -0.583 174.556 174.900 0.400 0.000 1.158 127 G CA -0.755 44.624 45.100 0.464 0.000 0.912 127 G HN 0.736 nan 8.290 nan 0.000 0.456 128 I N -0.963 119.822 120.570 0.359 0.000 2.934 128 I HA 0.654 4.823 4.170 -0.001 0.000 0.306 128 I C -0.525 175.632 176.117 0.067 0.000 1.110 128 I CA -1.030 60.390 61.300 0.201 0.000 1.019 128 I CB 2.623 40.681 38.000 0.097 0.000 1.227 128 I HN 0.409 nan 8.210 nan 0.000 0.434 129 D N 1.584 122.025 120.400 0.069 0.000 2.981 129 D HA -0.200 4.439 4.640 -0.001 0.000 0.223 129 D C -0.642 175.602 176.300 -0.092 0.000 1.151 129 D CA 1.129 55.116 54.000 -0.022 0.000 0.827 129 D CB -1.318 39.433 40.800 -0.081 0.000 1.101 129 D HN 0.456 nan 8.370 nan 0.000 0.426 130 F N 0.902 120.865 119.950 0.022 0.000 2.399 130 F HA 0.204 4.731 4.527 -0.000 0.000 0.342 130 F C 1.663 177.453 175.800 -0.016 0.000 1.106 130 F CA -0.120 57.869 58.000 -0.019 0.000 1.196 130 F CB 0.699 39.662 39.000 -0.062 0.000 1.163 130 F HN -0.397 nan 8.300 nan 0.000 0.547 131 K N 2.623 123.108 120.400 0.142 0.000 2.322 131 K HA 0.019 4.339 4.320 -0.001 0.000 0.283 131 K C 0.864 177.508 176.600 0.074 0.000 1.042 131 K CA -0.374 55.961 56.287 0.080 0.000 0.958 131 K CB 0.779 33.306 32.500 0.046 0.000 0.984 131 K HN 0.575 nan 8.250 nan 0.000 0.473 132 E N 1.989 122.225 120.200 0.060 0.000 2.267 132 E HA -0.189 4.160 4.350 -0.001 0.000 0.197 132 E C 0.893 177.499 176.600 0.010 0.000 0.998 132 E CA 1.630 58.054 56.400 0.041 0.000 0.830 132 E CB 0.099 29.832 29.700 0.056 0.000 0.751 132 E HN 0.864 nan 8.360 nan 0.000 0.491 133 D N -0.312 120.096 120.400 0.013 0.000 2.535 133 D HA 0.330 4.970 4.640 -0.001 0.000 0.229 133 D C 0.789 177.088 176.300 -0.000 0.000 1.238 133 D CA 0.370 54.372 54.000 0.004 0.000 0.824 133 D CB 0.100 40.908 40.800 0.013 0.000 1.045 133 D HN 0.156 nan 8.370 nan 0.000 0.500 134 G N -0.312 108.489 108.800 0.001 0.000 2.570 134 G HA2 0.214 4.173 3.960 -0.001 0.000 0.276 134 G HA3 0.214 4.173 3.960 -0.001 0.000 0.276 134 G C 0.836 175.719 174.900 -0.028 0.000 1.346 134 G CA 0.097 45.200 45.100 0.005 0.000 1.034 134 G HN 0.369 nan 8.290 nan 0.000 0.512 135 N N -1.137 117.551 118.700 -0.021 0.000 2.309 135 N HA -0.105 4.635 4.740 -0.001 0.000 0.182 135 N C 1.941 177.365 175.510 -0.143 0.000 1.018 135 N CA 0.503 53.526 53.050 -0.045 0.000 0.876 135 N CB -0.040 38.446 38.487 -0.001 0.000 0.972 135 N HN 0.335 nan 8.380 nan 0.000 0.434 136 I N 0.352 120.795 120.570 -0.211 0.000 2.185 136 I HA -0.127 4.043 4.170 -0.001 0.000 0.235 136 I C 1.744 177.545 176.117 -0.527 0.000 1.069 136 I CA 0.867 61.914 61.300 -0.421 0.000 1.354 136 I CB -0.399 37.251 38.000 -0.584 0.000 1.093 136 I HN 0.104 nan 8.210 nan 0.000 0.411 137 L N 0.398 121.366 121.223 -0.425 0.000 2.376 137 L HA 0.058 4.398 4.340 -0.001 0.000 0.219 137 L C 2.178 178.845 176.870 -0.338 0.000 1.133 137 L CA 1.353 55.915 54.840 -0.464 0.000 0.816 137 L CB -1.980 39.885 42.059 -0.324 0.000 0.933 137 L HN 0.387 nan 8.230 nan 0.000 0.449 138 G N -2.063 106.612 108.800 -0.208 0.000 2.920 138 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.208 138 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.208 138 G C 0.198 175.089 174.900 -0.015 0.000 1.159 138 G CA -0.294 44.762 45.100 -0.073 0.000 0.784 138 G HN 0.576 nan 8.290 nan 0.000 0.535 139 H N -0.740 118.265 119.070 -0.108 0.000 2.592 139 H HA -0.142 4.414 4.556 -0.000 0.000 0.323 139 H C 1.203 176.507 175.328 -0.040 0.000 1.117 139 H CA 0.983 56.980 56.048 -0.085 0.000 1.120 139 H CB -0.910 28.804 29.762 -0.080 0.000 1.561 139 H HN 0.418 nan 8.280 nan 0.000 0.409 140 K N 0.478 120.889 120.400 0.018 0.000 2.358 140 K HA 0.215 4.534 4.320 -0.001 0.000 0.200 140 K C 0.257 176.887 176.600 0.051 0.000 1.030 140 K CA -0.046 56.263 56.287 0.037 0.000 1.097 140 K CB 0.965 33.477 32.500 0.020 0.000 0.862 140 K HN 0.293 nan 8.250 nan 0.000 0.534 141 L N 1.842 123.095 121.223 0.049 0.000 2.399 141 L HA 0.226 4.566 4.340 -0.001 0.000 0.266 141 L C 0.476 177.425 176.870 0.132 0.000 1.114 141 L CA -0.424 54.465 54.840 0.081 0.000 0.804 141 L CB 0.706 42.794 42.059 0.048 0.000 1.146 141 L HN 0.098 nan 8.230 nan 0.000 0.451 142 E N 0.370 120.657 120.200 0.144 0.000 2.345 142 E HA 0.055 4.404 4.350 -0.001 0.000 0.259 142 E C -1.165 175.582 176.600 0.245 0.000 1.117 142 E CA -0.417 56.087 56.400 0.173 0.000 0.913 142 E CB 0.824 30.606 29.700 0.138 0.000 1.057 142 E HN 0.361 nan 8.360 nan 0.000 0.432 143 Y N 3.499 123.869 120.300 0.117 0.000 2.724 143 Y HA 0.127 4.677 4.550 -0.000 0.000 0.332 143 Y C -0.907 175.079 175.900 0.143 0.000 1.276 143 Y CA -0.321 57.860 58.100 0.136 0.000 1.597 143 Y CB -0.780 37.739 38.460 0.099 0.000 1.584 143 Y HN 0.504 nan 8.280 nan 0.000 0.478 144 N N 0.832 119.560 118.700 0.047 0.000 3.277 144 N HA 0.414 5.154 4.740 -0.001 0.000 0.278 144 N C -2.329 173.298 175.510 0.195 0.000 1.544 144 N CA -0.987 52.099 53.050 0.059 0.000 0.869 144 N CB 1.395 39.934 38.487 0.087 0.000 1.584 144 N HN 0.108 nan 8.380 nan 0.000 0.564 145 Y N -0.973 119.337 120.300 0.017 0.000 2.558 145 Y HA 0.475 5.024 4.550 -0.001 0.000 0.333 145 Y C -1.365 174.547 175.900 0.021 0.000 1.125 145 Y CA -0.742 57.396 58.100 0.064 0.000 1.039 145 Y CB 1.777 40.274 38.460 0.061 0.000 1.331 145 Y HN 0.617 nan 8.280 nan 0.000 0.456 146 N N 0.839 119.425 118.700 -0.189 0.000 2.502 146 N HA 0.477 5.216 4.740 -0.001 0.000 0.280 146 N C -1.152 174.155 175.510 -0.339 0.000 1.223 146 N CA -0.454 52.444 53.050 -0.254 0.000 0.966 146 N CB 1.556 39.813 38.487 -0.384 0.000 1.203 146 N HN 0.551 nan 8.380 nan 0.000 0.565 147 S N -0.621 114.854 115.700 -0.375 0.000 2.541 147 S HA 0.576 5.045 4.470 -0.001 0.000 0.283 147 S C -0.693 173.596 174.600 -0.518 0.000 1.196 147 S CA -0.611 57.415 58.200 -0.289 0.000 1.062 147 S CB 0.951 64.084 63.200 -0.111 0.000 1.009 147 S HN 0.541 nan 8.310 nan 0.000 0.502 148 H N 0.380 119.425 119.070 -0.042 0.000 2.907 148 H HA 0.533 5.088 4.556 -0.001 0.000 0.361 148 H C -0.707 174.545 175.328 -0.127 0.000 1.194 148 H CA -0.881 55.119 56.048 -0.080 0.000 1.152 148 H CB 1.436 31.141 29.762 -0.095 0.000 1.867 148 H HN 0.710 nan 8.280 nan 0.000 0.561 149 N N 0.034 118.718 118.700 -0.026 0.000 2.372 149 N HA 0.444 5.183 4.740 -0.001 0.000 0.291 149 N C -1.491 173.806 175.510 -0.355 0.000 1.024 149 N CA -0.590 52.306 53.050 -0.255 0.000 0.873 149 N CB 2.291 40.459 38.487 -0.531 0.000 1.206 149 N HN 0.051 nan 8.380 nan 0.000 0.486 150 V N 3.309 122.965 119.914 -0.430 0.000 2.357 150 V HA 0.266 4.385 4.120 -0.001 0.000 0.284 150 V C -0.970 174.943 176.094 -0.303 0.000 1.018 150 V CA -0.581 61.494 62.300 -0.376 0.000 0.841 150 V CB 0.093 31.582 31.823 -0.556 0.000 0.991 150 V HN 0.579 nan 8.190 nan 0.000 0.437 151 Y N 5.266 125.613 120.300 0.078 0.000 2.350 151 Y HA 0.568 5.118 4.550 -0.001 0.000 0.340 151 Y C 0.351 176.253 175.900 0.004 0.000 1.006 151 Y CA -0.392 57.736 58.100 0.047 0.000 1.166 151 Y CB 0.926 39.409 38.460 0.038 0.000 1.168 151 Y HN 0.443 nan 8.280 nan 0.000 0.502 152 I N 5.817 126.377 120.570 -0.017 0.000 2.412 152 I HA 0.516 4.685 4.170 -0.001 0.000 0.296 152 I C -0.280 175.810 176.117 -0.046 0.000 0.987 152 I CA -0.820 60.416 61.300 -0.107 0.000 1.180 152 I CB 1.399 39.171 38.000 -0.380 0.000 1.340 152 I HN 0.616 nan 8.210 nan 0.000 0.455 153 M N 4.530 124.125 119.600 -0.009 0.000 2.531 153 M HA 0.818 5.298 4.480 -0.001 0.000 0.286 153 M C -1.158 175.135 176.300 -0.011 0.000 1.232 153 M CA -0.742 54.573 55.300 0.026 0.000 0.877 153 M CB 2.113 34.738 32.600 0.042 0.000 1.726 153 M HN 0.481 nan 8.290 nan 0.000 0.463 154 A N 1.032 123.863 122.820 0.017 0.000 2.407 154 A HA 0.369 4.688 4.320 -0.001 0.000 0.248 154 A C -0.594 176.973 177.584 -0.029 0.000 1.082 154 A CA -0.021 52.004 52.037 -0.019 0.000 0.785 154 A CB 0.144 19.161 19.000 0.027 0.000 1.020 154 A HN 0.845 nan 8.150 nan 0.000 0.489 155 D N 1.177 121.541 120.400 -0.059 0.000 2.412 155 D HA 0.302 4.941 4.640 -0.001 0.000 0.276 155 D C 0.545 176.830 176.300 -0.025 0.000 1.196 155 D CA -0.382 53.594 54.000 -0.039 0.000 0.905 155 D CB 0.708 41.477 40.800 -0.052 0.000 1.081 155 D HN 0.418 nan 8.370 nan 0.000 0.502 156 K N 0.639 121.037 120.400 -0.003 0.000 2.209 156 K HA -0.086 4.234 4.320 -0.001 0.000 0.204 156 K C 1.880 178.487 176.600 0.012 0.000 1.048 156 K CA 1.232 57.525 56.287 0.010 0.000 0.940 156 K CB 0.259 32.770 32.500 0.018 0.000 0.729 156 K HN 0.427 nan 8.250 nan 0.000 0.451 157 Q N -0.383 119.422 119.800 0.008 0.000 2.123 157 Q HA -0.087 4.253 4.340 -0.001 0.000 0.199 157 Q C 1.488 177.496 176.000 0.014 0.000 0.966 157 Q CA 1.086 56.896 55.803 0.012 0.000 0.845 157 Q CB 0.273 29.017 28.738 0.010 0.000 0.907 157 Q HN 0.021 nan 8.270 nan 0.000 0.439 158 K N 0.644 121.049 120.400 0.008 0.000 2.444 158 K HA 0.039 4.358 4.320 -0.001 0.000 0.193 158 K C 0.271 176.887 176.600 0.027 0.000 1.024 158 K CA 0.353 56.648 56.287 0.014 0.000 1.077 158 K CB -0.401 32.100 32.500 0.002 0.000 0.833 158 K HN 0.394 nan 8.250 nan 0.000 0.517 159 N N -0.165 118.552 118.700 0.029 0.000 2.725 159 N HA -0.167 4.572 4.740 -0.001 0.000 0.249 159 N C -0.088 175.474 175.510 0.086 0.000 1.103 159 N CA 1.071 54.159 53.050 0.063 0.000 0.707 159 N CB -1.262 37.276 38.487 0.084 0.000 1.043 159 N HN 0.602 nan 8.380 nan 0.000 0.553 160 G N -1.183 107.589 108.800 -0.046 0.000 3.003 160 G HA2 0.746 4.706 3.960 -0.001 0.000 0.243 160 G HA3 0.746 4.706 3.960 -0.001 0.000 0.243 160 G C -0.631 173.981 174.900 -0.479 0.000 1.176 160 G CA -0.215 44.703 45.100 -0.303 0.000 0.812 160 G HN 0.531 nan 8.290 nan 0.000 0.584 161 I N -3.131 117.056 120.570 -0.639 0.000 2.969 161 I HA 0.813 4.983 4.170 -0.001 0.000 0.307 161 I C -0.976 174.989 176.117 -0.253 0.000 1.149 161 I CA -1.196 59.831 61.300 -0.455 0.000 1.008 161 I CB 2.402 40.009 38.000 -0.654 0.000 1.232 161 I HN 0.259 nan 8.210 nan 0.000 0.435 162 K N 2.430 122.753 120.400 -0.129 0.000 2.221 162 K HA 0.817 5.136 4.320 -0.001 0.000 0.258 162 K C -1.020 175.587 176.600 0.011 0.000 0.944 162 K CA -0.635 55.632 56.287 -0.033 0.000 0.823 162 K CB 2.241 34.742 32.500 0.000 0.000 1.113 162 K HN 0.506 nan 8.250 nan 0.000 0.431 163 V N 2.685 122.640 119.914 0.068 0.000 2.686 163 V HA 0.554 4.674 4.120 -0.001 0.000 0.306 163 V C -0.677 175.506 176.094 0.147 0.000 1.065 163 V CA -1.088 61.301 62.300 0.148 0.000 0.894 163 V CB 2.062 34.021 31.823 0.227 0.000 1.004 163 V HN 0.857 nan 8.190 nan 0.000 0.424 164 N N 3.829 122.641 118.700 0.186 0.000 2.235 164 N HA 0.754 5.493 4.740 -0.001 0.000 0.293 164 N C -1.483 174.181 175.510 0.256 0.000 1.083 164 N CA -0.255 52.807 53.050 0.020 0.000 0.801 164 N CB 2.862 41.314 38.487 -0.058 0.000 1.559 164 N HN 0.627 nan 8.380 nan 0.000 0.472 165 F N -1.607 118.296 119.950 -0.078 0.000 2.769 165 F HA 0.444 4.971 4.527 -0.001 0.000 0.313 165 F C -1.540 174.173 175.800 -0.145 0.000 1.146 165 F CA -0.959 57.008 58.000 -0.054 0.000 0.934 165 F CB 0.588 39.540 39.000 -0.080 0.000 1.283 165 F HN 0.054 nan 8.300 nan 0.000 0.443 166 K N 3.090 123.490 120.400 0.001 0.000 2.483 166 K HA 0.602 4.921 4.320 -0.001 0.000 0.256 166 K C -0.647 175.853 176.600 -0.167 0.000 0.961 166 K CA -0.609 55.612 56.287 -0.110 0.000 0.873 166 K CB 1.529 33.997 32.500 -0.054 0.000 1.107 166 K HN 0.603 nan 8.250 nan 0.000 0.432 167 I N 2.603 122.959 120.570 -0.357 0.000 2.575 167 I HA 0.295 4.464 4.170 -0.001 0.000 0.285 167 I C 0.695 176.589 176.117 -0.371 0.000 1.085 167 I CA -0.376 60.539 61.300 -0.642 0.000 1.403 167 I CB 0.909 38.488 38.000 -0.701 0.000 1.409 167 I HN 0.464 nan 8.210 nan 0.000 0.557 168 R N 5.195 125.601 120.500 -0.155 0.000 2.239 168 R HA 0.356 4.696 4.340 -0.001 0.000 0.332 168 R C -0.904 175.254 176.300 -0.237 0.000 0.988 168 R CA -0.559 55.471 56.100 -0.116 0.000 0.859 168 R CB 0.610 30.911 30.300 0.002 0.000 1.148 168 R HN 0.538 nan 8.270 nan 0.000 0.482 169 H N 1.325 120.396 119.070 0.002 0.000 2.594 169 H HA 0.199 4.755 4.556 -0.001 0.000 0.304 169 H C -0.157 175.189 175.328 0.030 0.000 1.068 169 H CA -0.790 55.261 56.048 0.007 0.000 1.308 169 H CB 0.827 30.641 29.762 0.087 0.000 1.409 169 H HN 0.312 nan 8.280 nan 0.000 0.460 170 N N 2.924 121.701 118.700 0.128 0.000 2.518 170 N HA 0.043 4.783 4.740 -0.001 0.000 0.266 170 N C -0.161 175.417 175.510 0.114 0.000 1.196 170 N CA -0.063 53.044 53.050 0.095 0.000 0.947 170 N CB 0.784 39.313 38.487 0.070 0.000 1.098 170 N HN 0.431 nan 8.380 nan 0.000 0.450 171 I N 1.198 121.822 120.570 0.090 0.000 2.498 171 I HA 0.064 4.234 4.170 -0.001 0.000 0.301 171 I C 1.880 178.037 176.117 0.067 0.000 0.984 171 I CA -0.577 60.770 61.300 0.079 0.000 1.204 171 I CB 1.074 39.115 38.000 0.068 0.000 1.362 171 I HN 0.651 nan 8.210 nan 0.000 0.471 172 E N 2.241 122.479 120.200 0.063 0.000 2.331 172 E HA -0.240 4.109 4.350 -0.001 0.000 0.199 172 E C 0.238 176.865 176.600 0.045 0.000 1.008 172 E CA 1.309 57.743 56.400 0.056 0.000 0.843 172 E CB -0.134 29.599 29.700 0.054 0.000 0.761 172 E HN 0.707 nan 8.360 nan 0.000 0.507 173 D N -0.568 119.857 120.400 0.041 0.000 2.349 173 D HA 0.124 4.764 4.640 -0.001 0.000 0.214 173 D C 1.330 177.649 176.300 0.032 0.000 1.063 173 D CA 0.455 54.475 54.000 0.033 0.000 0.847 173 D CB 0.561 41.379 40.800 0.030 0.000 0.933 173 D HN 0.308 nan 8.370 nan 0.000 0.513 174 G N -0.077 108.745 108.800 0.036 0.000 2.176 174 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.232 174 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.232 174 G C 0.481 175.399 174.900 0.031 0.000 0.986 174 G CA 0.330 45.449 45.100 0.032 0.000 0.643 174 G HN 0.779 nan 8.290 nan 0.000 0.522 175 S N -1.097 114.624 115.700 0.035 0.000 2.694 175 S HA 0.827 5.296 4.470 -0.001 0.000 0.278 175 S C -0.067 174.560 174.600 0.045 0.000 1.152 175 S CA -0.228 57.993 58.200 0.035 0.000 1.010 175 S CB 2.518 65.738 63.200 0.034 0.000 1.104 175 S HN 1.036 nan 8.310 nan 0.000 0.547 176 V N 1.641 121.583 119.914 0.046 0.000 2.588 176 V HA 0.490 4.610 4.120 -0.001 0.000 0.304 176 V C -0.697 175.442 176.094 0.076 0.000 1.042 176 V CA -0.623 61.712 62.300 0.057 0.000 0.877 176 V CB 1.562 33.405 31.823 0.033 0.000 0.996 176 V HN 0.939 nan 8.190 nan 0.000 0.425 177 Q N 4.313 124.186 119.800 0.121 0.000 2.331 177 Q HA 0.462 4.801 4.340 -0.001 0.000 0.257 177 Q C -1.161 174.932 176.000 0.156 0.000 0.957 177 Q CA -0.259 55.643 55.803 0.165 0.000 0.923 177 Q CB 1.090 29.974 28.738 0.243 0.000 1.212 177 Q HN 0.516 nan 8.270 nan 0.000 0.443 178 L N 2.773 124.054 121.223 0.097 0.000 2.395 178 L HA 0.687 5.027 4.340 -0.001 0.000 0.269 178 L C -0.250 176.625 176.870 0.008 0.000 1.133 178 L CA -0.172 54.682 54.840 0.024 0.000 0.812 178 L CB 0.967 43.026 42.059 -0.001 0.000 1.125 178 L HN 0.844 nan 8.230 nan 0.000 0.452 179 A N 2.062 124.812 122.820 -0.116 0.000 2.466 179 A HA 0.374 4.694 4.320 -0.001 0.000 0.291 179 A C -0.640 176.850 177.584 -0.156 0.000 1.234 179 A CA -0.633 51.214 52.037 -0.316 0.000 0.752 179 A CB 0.266 18.996 19.000 -0.451 0.000 1.153 179 A HN 0.610 nan 8.150 nan 0.000 0.458 180 D N 1.586 121.919 120.400 -0.113 0.000 2.325 180 D HA 0.277 4.916 4.640 -0.001 0.000 0.251 180 D C -0.547 175.668 176.300 -0.143 0.000 1.196 180 D CA 0.493 54.453 54.000 -0.066 0.000 0.866 180 D CB 0.261 41.111 40.800 0.083 0.000 1.101 180 D HN 0.525 nan 8.370 nan 0.000 0.476 181 H N 3.177 121.893 119.070 -0.590 0.000 2.594 181 H HA 0.243 4.799 4.556 -0.001 0.000 0.304 181 H C -0.702 174.221 175.328 -0.676 0.000 1.068 181 H CA -0.186 55.449 56.048 -0.687 0.000 1.308 181 H CB 0.162 29.061 29.762 -1.439 0.000 1.409 181 H HN 0.312 nan 8.280 nan 0.000 0.460 182 Y N 2.074 122.289 120.300 -0.140 0.000 2.331 182 Y HA 0.290 4.840 4.550 -0.001 0.000 0.338 182 Y C 0.361 176.241 175.900 -0.033 0.000 0.976 182 Y CA -0.451 57.630 58.100 -0.033 0.000 1.137 182 Y CB 1.285 39.783 38.460 0.064 0.000 1.172 182 Y HN 0.558 nan 8.280 nan 0.000 0.478 183 Q N 2.005 121.863 119.800 0.097 0.000 2.421 183 Q HA 0.616 4.955 4.340 -0.001 0.000 0.280 183 Q C -1.764 174.289 176.000 0.088 0.000 1.085 183 Q CA -0.786 55.079 55.803 0.103 0.000 0.807 183 Q CB 2.572 31.404 28.738 0.158 0.000 1.405 183 Q HN 0.513 nan 8.270 nan 0.000 0.419 184 Q N 2.729 122.571 119.800 0.071 0.000 2.315 184 Q HA 0.477 4.817 4.340 -0.001 0.000 0.273 184 Q C -2.005 174.000 176.000 0.008 0.000 1.053 184 Q CA -0.569 55.245 55.803 0.019 0.000 0.817 184 Q CB 2.175 30.928 28.738 0.026 0.000 1.326 184 Q HN 0.889 nan 8.270 nan 0.000 0.423 185 N N 1.800 120.436 118.700 -0.106 0.000 2.314 185 N HA 0.662 5.401 4.740 -0.001 0.000 0.294 185 N C -1.006 174.427 175.510 -0.129 0.000 1.029 185 N CA -0.296 52.688 53.050 -0.110 0.000 0.845 185 N CB 2.292 40.597 38.487 -0.304 0.000 1.321 185 N HN 0.831 nan 8.380 nan 0.000 0.481 186 T N -1.418 113.215 114.554 0.132 0.000 2.916 186 T HA 0.458 4.808 4.350 -0.001 0.000 0.298 186 T C -3.106 171.811 174.700 0.362 0.000 1.031 186 T CA -2.078 60.140 62.100 0.198 0.000 0.993 186 T CB 2.172 71.113 68.868 0.122 0.000 1.045 186 T HN 0.106 nan 8.240 nan 0.000 0.454 187 P HA 0.328 nan 4.420 nan 0.000 0.269 187 P C 0.475 177.888 177.300 0.187 0.000 1.209 187 P CA -0.427 62.842 63.100 0.282 0.000 0.776 187 P CB 0.711 32.523 31.700 0.186 0.000 0.876 188 I N 0.554 121.216 120.570 0.153 0.000 2.585 188 I HA 0.051 4.220 4.170 -0.001 0.000 0.254 188 I C 1.612 177.774 176.117 0.075 0.000 1.129 188 I CA 0.839 62.202 61.300 0.106 0.000 1.455 188 I CB -0.435 37.616 38.000 0.086 0.000 1.111 188 I HN 0.432 nan 8.210 nan 0.000 0.433 189 G N 0.139 108.978 108.800 0.064 0.000 2.563 189 G HA2 0.094 4.053 3.960 -0.001 0.000 0.283 189 G HA3 0.094 4.053 3.960 -0.001 0.000 0.283 189 G C -0.000 174.925 174.900 0.042 0.000 1.309 189 G CA -0.204 44.922 45.100 0.044 0.000 1.022 189 G HN 0.216 nan 8.290 nan 0.000 0.501 190 D N -0.549 119.869 120.400 0.029 0.000 2.433 190 D HA 0.106 4.746 4.640 -0.001 0.000 0.211 190 D C 1.448 177.759 176.300 0.018 0.000 1.114 190 D CA 0.057 54.073 54.000 0.027 0.000 0.837 190 D CB 0.470 41.284 40.800 0.023 0.000 0.984 190 D HN 0.454 nan 8.370 nan 0.000 0.505 191 G N 2.563 111.369 108.800 0.010 0.000 2.630 191 G HA2 0.249 4.209 3.960 -0.001 0.000 0.236 191 G HA3 0.249 4.209 3.960 -0.001 0.000 0.236 191 G C -2.366 172.533 174.900 -0.002 0.000 1.248 191 G CA -0.517 44.582 45.100 -0.001 0.000 0.844 191 G HN -0.043 nan 8.290 nan 0.000 0.588 192 P HA 0.371 nan 4.420 nan 0.000 0.275 192 P C -0.190 177.091 177.300 -0.032 0.000 1.228 192 P CA -0.432 62.662 63.100 -0.010 0.000 0.786 192 P CB 1.351 33.043 31.700 -0.013 0.000 0.927 193 V N 0.032 119.932 119.914 -0.023 0.000 2.960 193 V HA 0.536 4.655 4.120 -0.001 0.000 0.315 193 V C -0.323 175.753 176.094 -0.030 0.000 1.087 193 V CA -1.284 60.976 62.300 -0.067 0.000 0.982 193 V CB 1.503 33.280 31.823 -0.078 0.000 1.039 193 V HN 0.241 nan 8.190 nan 0.000 0.437 194 L N 2.628 123.808 121.223 -0.070 0.000 2.331 194 L HA 0.469 4.809 4.340 -0.001 0.000 0.278 194 L C -0.441 176.472 176.870 0.072 0.000 1.106 194 L CA -0.222 54.594 54.840 -0.041 0.000 0.824 194 L CB 0.878 42.867 42.059 -0.117 0.000 1.142 194 L HN 0.480 nan 8.230 nan 0.000 0.443 195 L N 5.988 127.251 121.223 0.066 0.000 2.262 195 L HA 0.444 4.783 4.340 -0.001 0.000 0.288 195 L C -1.899 175.028 176.870 0.094 0.000 1.035 195 L CA -1.714 53.183 54.840 0.095 0.000 0.820 195 L CB 1.125 43.225 42.059 0.068 0.000 1.204 195 L HN 0.422 nan 8.230 nan 0.000 0.424 196 P HA 0.249 nan 4.420 nan 0.000 0.278 196 P C -1.064 176.439 177.300 0.338 0.000 1.266 196 P CA -0.636 62.641 63.100 0.296 0.000 0.807 196 P CB 1.186 33.107 31.700 0.369 0.000 1.094 197 D N 0.141 120.831 120.400 0.483 0.000 2.354 197 D HA 0.158 4.798 4.640 -0.001 0.000 0.247 197 D C 0.167 176.638 176.300 0.284 0.000 1.138 197 D CA 0.008 54.181 54.000 0.289 0.000 0.958 197 D CB 0.024 40.974 40.800 0.251 0.000 1.144 197 D HN 0.216 nan 8.370 nan 0.000 0.458 198 N N 1.588 120.421 118.700 0.222 0.000 2.356 198 N HA 0.076 4.816 4.740 -0.001 0.000 0.252 198 N C 0.024 175.702 175.510 0.281 0.000 1.241 198 N CA 0.631 53.809 53.050 0.214 0.000 0.861 198 N CB 0.212 38.794 38.487 0.158 0.000 1.075 198 N HN 0.450 nan 8.380 nan 0.000 0.461 199 H N -1.055 118.087 119.070 0.121 0.000 2.863 199 H HA 0.359 4.914 4.556 -0.001 0.000 0.274 199 H C -1.423 173.977 175.328 0.120 0.000 1.457 199 H CA -0.886 55.192 56.048 0.051 0.000 1.151 199 H CB 0.473 30.175 29.762 -0.099 0.000 1.844 199 H HN 0.545 nan 8.280 nan 0.000 0.562 200 Y N -0.338 119.903 120.300 -0.097 0.000 2.615 200 Y HA 0.719 5.269 4.550 -0.001 0.000 0.341 200 Y C -1.709 174.063 175.900 -0.214 0.000 1.089 200 Y CA -1.462 56.449 58.100 -0.316 0.000 1.049 200 Y CB 1.476 39.588 38.460 -0.579 0.000 1.296 200 Y HN 0.534 nan 8.280 nan 0.000 0.470 201 L N 2.362 123.525 121.223 -0.101 0.000 2.329 201 L HA 0.585 4.924 4.340 -0.001 0.000 0.279 201 L C -0.093 176.757 176.870 -0.034 0.000 1.014 201 L CA -1.001 53.764 54.840 -0.125 0.000 0.814 201 L CB 2.010 43.987 42.059 -0.137 0.000 1.257 201 L HN 0.789 nan 8.230 nan 0.000 0.424 202 S N 1.395 117.087 115.700 -0.013 0.000 2.457 202 S HA 0.609 5.079 4.470 -0.001 0.000 0.289 202 S C -0.163 174.435 174.600 -0.004 0.000 1.163 202 S CA -0.514 57.700 58.200 0.025 0.000 1.078 202 S CB 0.716 63.952 63.200 0.060 0.000 0.987 202 S HN 0.697 nan 8.310 nan 0.000 0.482 203 T N 2.593 117.147 114.554 0.001 0.000 2.932 203 T HA 0.679 5.029 4.350 -0.001 0.000 0.289 203 T C -0.912 173.833 174.700 0.075 0.000 1.039 203 T CA -0.841 61.281 62.100 0.037 0.000 1.024 203 T CB 1.498 70.387 68.868 0.035 0.000 1.090 203 T HN 0.623 nan 8.240 nan 0.000 0.496 204 Q N 0.450 120.322 119.800 0.120 0.000 2.309 204 Q HA 0.607 4.946 4.340 -0.001 0.000 0.273 204 Q C -1.582 174.505 176.000 0.145 0.000 1.040 204 Q CA -0.899 54.989 55.803 0.142 0.000 0.834 204 Q CB 2.778 31.614 28.738 0.163 0.000 1.345 204 Q HN 0.836 nan 8.270 nan 0.000 0.414 205 S N 0.733 116.518 115.700 0.142 0.000 2.548 205 S HA 0.796 5.265 4.470 -0.001 0.000 0.276 205 S C -1.381 173.247 174.600 0.047 0.000 1.129 205 S CA -0.769 57.458 58.200 0.045 0.000 0.931 205 S CB 1.848 64.969 63.200 -0.132 0.000 1.068 205 S HN 0.641 nan 8.310 nan 0.000 0.480 206 A N 3.300 126.122 122.820 0.003 0.000 2.330 206 A HA 0.786 5.106 4.320 -0.001 0.000 0.313 206 A C -0.768 176.787 177.584 -0.048 0.000 1.124 206 A CA -0.674 51.365 52.037 0.004 0.000 0.774 206 A CB 0.467 19.484 19.000 0.029 0.000 1.198 206 A HN 0.788 nan 8.150 nan 0.000 0.465 207 L N 2.489 123.654 121.223 -0.097 0.000 2.309 207 L HA 0.761 5.101 4.340 -0.001 0.000 0.282 207 L C 0.497 177.348 176.870 -0.031 0.000 1.036 207 L CA -0.358 54.369 54.840 -0.188 0.000 0.806 207 L CB 1.591 43.273 42.059 -0.630 0.000 1.220 207 L HN 0.918 nan 8.230 nan 0.000 0.429 208 S N 1.477 117.245 115.700 0.113 0.000 2.672 208 S HA 0.686 5.156 4.470 -0.001 0.000 0.271 208 S C -1.353 173.346 174.600 0.166 0.000 1.171 208 S CA -1.140 57.177 58.200 0.196 0.000 0.817 208 S CB 2.557 65.811 63.200 0.090 0.000 1.150 208 S HN 0.390 nan 8.310 nan 0.000 0.478 209 K N 0.559 121.024 120.400 0.109 0.000 2.395 209 K HA 0.573 4.893 4.320 -0.001 0.000 0.247 209 K C -1.689 175.028 176.600 0.195 0.000 0.973 209 K CA -0.586 55.773 56.287 0.119 0.000 0.828 209 K CB 1.583 34.089 32.500 0.011 0.000 1.272 209 K HN 0.796 nan 8.250 nan 0.000 0.439 210 D N 2.463 123.075 120.400 0.353 0.000 2.329 210 D HA 0.209 4.849 4.640 -0.001 0.000 0.232 210 D C -1.543 174.767 176.300 0.016 0.000 1.088 210 D CA -2.167 51.859 54.000 0.044 0.000 0.835 210 D CB 1.363 42.073 40.800 -0.151 0.000 1.078 210 D HN 0.049 nan 8.370 nan 0.000 0.495 211 P HA -0.097 nan 4.420 nan 0.000 0.218 211 P C 0.169 177.453 177.300 -0.027 0.000 1.149 211 P CA 1.006 64.107 63.100 0.002 0.000 0.817 211 P CB 0.369 32.068 31.700 -0.001 0.000 0.785 212 N N -0.938 117.727 118.700 -0.059 0.000 2.280 212 N HA 0.017 4.757 4.740 -0.001 0.000 0.192 212 N C 0.319 175.765 175.510 -0.108 0.000 1.109 212 N CA -0.103 52.906 53.050 -0.068 0.000 0.855 212 N CB -0.039 38.413 38.487 -0.060 0.000 0.974 212 N HN 0.101 nan 8.380 nan 0.000 0.482 213 E N 1.086 121.173 120.200 -0.189 0.000 2.194 213 E HA 0.126 4.476 4.350 -0.001 0.000 0.284 213 E C -0.006 176.489 176.600 -0.174 0.000 1.035 213 E CA -0.085 56.143 56.400 -0.287 0.000 0.836 213 E CB 0.764 30.040 29.700 -0.707 0.000 1.070 213 E HN -0.038 nan 8.360 nan 0.000 0.401 214 K N 2.728 123.077 120.400 -0.085 0.000 2.361 214 K HA 0.221 4.541 4.320 -0.001 0.000 0.194 214 K C 0.179 176.800 176.600 0.036 0.000 1.032 214 K CA 0.068 56.349 56.287 -0.010 0.000 1.048 214 K CB 0.249 32.746 32.500 -0.005 0.000 0.842 214 K HN 0.299 nan 8.250 nan 0.000 0.526 215 R N 1.488 122.002 120.500 0.024 0.000 2.679 215 R HA 0.065 4.405 4.340 -0.001 0.000 0.269 215 R C -0.164 176.281 176.300 0.242 0.000 1.076 215 R CA -0.483 55.681 56.100 0.105 0.000 1.160 215 R CB 0.248 30.599 30.300 0.085 0.000 1.054 215 R HN 0.032 nan 8.270 nan 0.000 0.507 216 D N 1.869 122.432 120.400 0.271 0.000 2.455 216 D HA -0.015 4.625 4.640 -0.001 0.000 0.241 216 D C -0.484 176.139 176.300 0.538 0.000 1.138 216 D CA 0.802 55.033 54.000 0.386 0.000 0.877 216 D CB 0.435 41.450 40.800 0.359 0.000 1.187 216 D HN 0.555 nan 8.370 nan 0.000 0.451 217 H N 1.241 120.387 119.070 0.126 0.000 2.967 217 H HA 0.448 5.004 4.556 -0.001 0.000 0.318 217 H C -1.682 173.052 175.328 -0.992 0.000 1.375 217 H CA -1.076 54.775 56.048 -0.328 0.000 1.132 217 H CB 0.649 30.309 29.762 -0.169 0.000 1.848 217 H HN 0.432 nan 8.280 nan 0.000 0.524 218 M N 2.250 121.231 119.600 -1.031 0.000 2.326 218 M HA 0.495 4.975 4.480 -0.001 0.000 0.292 218 M C -1.982 174.233 176.300 -0.142 0.000 1.081 218 M CA -0.826 54.067 55.300 -0.678 0.000 0.919 218 M CB 2.051 34.235 32.600 -0.693 0.000 1.634 218 M HN 0.404 nan 8.290 nan 0.000 0.451 219 V N 5.302 125.199 119.914 -0.027 0.000 2.417 219 V HA 0.638 4.758 4.120 -0.001 0.000 0.291 219 V C -1.105 174.998 176.094 0.015 0.000 1.024 219 V CA -0.702 61.595 62.300 -0.004 0.000 0.861 219 V CB 1.670 33.503 31.823 0.017 0.000 0.985 219 V HN 0.772 nan 8.190 nan 0.000 0.436 220 L N 6.177 127.407 121.223 0.011 0.000 2.410 220 L HA 0.764 5.103 4.340 -0.001 0.000 0.270 220 L C -1.263 175.585 176.870 -0.037 0.000 0.983 220 L CA -0.281 54.575 54.840 0.028 0.000 0.822 220 L CB 1.803 43.979 42.059 0.195 0.000 1.285 220 L HN 0.649 nan 8.230 nan 0.000 0.409 221 L N 3.465 124.647 121.223 -0.067 0.000 2.386 221 L HA 0.797 5.137 4.340 -0.001 0.000 0.271 221 L C -0.962 175.821 176.870 -0.145 0.000 0.993 221 L CA 0.073 54.832 54.840 -0.134 0.000 0.819 221 L CB 2.059 44.037 42.059 -0.136 0.000 1.294 221 L HN 0.653 nan 8.230 nan 0.000 0.414 222 E N 2.975 123.048 120.200 -0.212 0.000 2.312 222 E HA 0.609 4.958 4.350 -0.001 0.000 0.267 222 E C -1.716 174.722 176.600 -0.270 0.000 0.894 222 E CA -0.514 55.801 56.400 -0.142 0.000 0.773 222 E CB 2.635 32.300 29.700 -0.058 0.000 1.241 222 E HN 0.446 nan 8.360 nan 0.000 0.432 223 F N 0.124 120.085 119.950 0.019 0.000 2.529 223 F HA 0.679 5.205 4.527 -0.001 0.000 0.320 223 F C -0.480 175.329 175.800 0.015 0.000 1.118 223 F CA -0.756 57.261 58.000 0.028 0.000 0.915 223 F CB 2.212 41.229 39.000 0.029 0.000 1.161 223 F HN 0.244 nan 8.300 nan 0.000 0.445 224 V N 2.129 122.162 119.914 0.199 0.000 2.733 224 V HA 0.643 4.762 4.120 -0.001 0.000 0.306 224 V C -0.729 175.389 176.094 0.040 0.000 1.084 224 V CA -0.632 61.717 62.300 0.080 0.000 0.905 224 V CB 2.277 34.112 31.823 0.019 0.000 1.010 224 V HN 0.768 nan 8.190 nan 0.000 0.424 225 T N 3.391 117.928 114.554 -0.028 0.000 2.928 225 T HA 0.699 5.049 4.350 -0.001 0.000 0.296 225 T C -0.034 174.532 174.700 -0.223 0.000 1.000 225 T CA -0.221 61.818 62.100 -0.102 0.000 0.989 225 T CB 1.765 70.600 68.868 -0.054 0.000 1.005 225 T HN 1.018 nan 8.240 nan 0.000 0.442 226 A N 2.391 124.962 122.820 -0.414 0.000 2.371 226 A HA 0.892 5.212 4.320 -0.001 0.000 0.257 226 A C 0.304 177.598 177.584 -0.482 0.000 1.089 226 A CA -0.233 51.469 52.037 -0.559 0.000 0.794 226 A CB 0.196 18.467 19.000 -1.216 0.000 1.029 226 A HN 1.177 nan 8.150 nan 0.000 0.488 227 A N -0.331 122.126 122.820 -0.604 0.000 2.567 227 A HA 0.833 5.152 4.320 -0.001 0.000 0.289 227 A C 0.658 177.839 177.584 -0.671 0.000 1.177 227 A CA -0.019 51.662 52.037 -0.594 0.000 0.694 227 A CB 0.412 19.103 19.000 -0.514 0.000 1.292 227 A HN 2.605 nan 8.150 nan 0.000 0.425 228 G N -1.424 107.174 108.800 -0.336 0.000 2.238 228 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.217 228 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.217 228 G C -0.067 174.827 174.900 -0.010 0.000 0.996 228 G CA 0.211 45.246 45.100 -0.108 0.000 0.632 228 G HN 1.013 nan 8.290 nan 0.000 0.503 229 I N 1.880 122.399 120.570 -0.085 0.000 2.418 229 I HA 0.493 4.662 4.170 -0.001 0.000 0.287 229 I C 1.062 177.161 176.117 -0.031 0.000 1.008 229 I CA 0.079 61.292 61.300 -0.144 0.000 1.104 229 I CB 2.230 39.958 38.000 -0.454 0.000 1.264 229 I HN 0.203 nan 8.210 nan 0.000 0.438 230 T N 0.445 115.003 114.554 0.006 0.000 3.058 230 T HA 0.179 4.529 4.350 -0.001 0.000 0.278 230 T C 0.567 175.290 174.700 0.039 0.000 0.974 230 T CA -0.256 61.863 62.100 0.031 0.000 0.893 230 T CB -0.250 68.619 68.868 0.002 0.000 1.138 230 T HN 0.588 nan 8.240 nan 0.000 0.529 231 H N 0.000 119.107 119.070 0.062 0.000 2.539 231 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 231 H CA 0.000 56.086 56.048 0.063 0.000 1.023 231 H CB 0.000 29.794 29.762 0.053 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496