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 2hgd_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXVQCFS RYPDHMKQHD FFKSAMPEGY VQERTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGIT 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 0.000 176.592 176.600 -0.014 0.000 0.988 3 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 3 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 4 G N 2.121 110.923 108.800 0.003 0.000 2.442 4 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.219 4 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.219 4 G C 1.126 176.133 174.900 0.178 0.000 1.141 4 G CA 1.185 46.330 45.100 0.075 0.000 0.763 4 G HN 0.414 nan 8.290 nan 0.000 0.554 5 E N 0.307 120.563 120.200 0.094 0.000 2.204 5 E HA -0.107 4.242 4.350 -0.002 0.000 0.195 5 E C 2.339 179.032 176.600 0.155 0.000 0.990 5 E CA 0.953 57.426 56.400 0.123 0.000 0.821 5 E CB -0.046 29.662 29.700 0.014 0.000 0.750 5 E HN 0.459 nan 8.360 nan 0.000 0.477 6 E N 0.453 120.694 120.200 0.069 0.000 2.268 6 E HA -0.115 4.234 4.350 -0.002 0.000 0.195 6 E C 1.619 178.206 176.600 -0.020 0.000 0.995 6 E CA 0.583 56.995 56.400 0.019 0.000 0.836 6 E CB 0.043 29.730 29.700 -0.022 0.000 0.763 6 E HN 0.251 nan 8.360 nan 0.000 0.491 7 L N -0.776 120.413 121.223 -0.057 0.000 2.552 7 L HA 0.044 4.383 4.340 -0.002 0.000 0.227 7 L C 0.634 177.269 176.870 -0.392 0.000 1.146 7 L CA 0.358 55.008 54.840 -0.317 0.000 0.858 7 L CB 0.102 41.804 42.059 -0.595 0.000 0.969 7 L HN 0.125 nan 8.230 nan 0.000 0.451 8 F N -1.556 118.421 119.950 0.045 0.000 2.683 8 F HA 0.065 4.592 4.527 0.000 0.000 0.306 8 F C 2.171 178.013 175.800 0.070 0.000 1.102 8 F CA 0.068 58.120 58.000 0.086 0.000 1.244 8 F CB -0.164 38.849 39.000 0.021 0.000 1.029 8 F HN -0.022 nan 8.300 nan 0.000 0.545 9 T N -2.591 112.055 114.554 0.154 0.000 3.007 9 T HA 0.217 4.566 4.350 -0.002 0.000 0.270 9 T C 1.192 175.945 174.700 0.088 0.000 1.107 9 T CA 0.863 63.019 62.100 0.094 0.000 1.118 9 T CB -0.189 68.709 68.868 0.049 0.000 0.889 9 T HN 0.216 nan 8.240 nan 0.000 0.506 10 G N 0.310 109.175 108.800 0.108 0.000 3.251 10 G HA2 0.557 4.516 3.960 -0.002 0.000 0.248 10 G HA3 0.557 4.516 3.960 -0.002 0.000 0.248 10 G C -1.187 173.809 174.900 0.159 0.000 1.320 10 G CA -0.788 44.381 45.100 0.114 0.000 0.982 10 G HN 0.186 nan 8.290 nan 0.000 0.575 11 V N 0.520 120.514 119.914 0.133 0.000 2.470 11 V HA 0.333 4.451 4.120 -0.002 0.000 0.276 11 V C -0.068 176.095 176.094 0.115 0.000 1.040 11 V CA -0.204 62.170 62.300 0.124 0.000 1.008 11 V CB 0.829 32.698 31.823 0.078 0.000 0.990 11 V HN 0.370 nan 8.190 nan 0.000 0.477 12 V N 8.052 128.061 119.914 0.159 0.000 2.417 12 V HA 0.379 4.497 4.120 -0.002 0.000 0.291 12 V C -2.342 173.790 176.094 0.064 0.000 1.024 12 V CA -2.078 60.328 62.300 0.177 0.000 0.861 12 V CB 1.946 33.995 31.823 0.377 0.000 0.985 12 V HN 0.717 nan 8.190 nan 0.000 0.436 13 P HA 0.378 nan 4.420 nan 0.000 0.271 13 P C -0.778 176.500 177.300 -0.036 0.000 1.216 13 P CA 0.082 63.169 63.100 -0.022 0.000 0.776 13 P CB 0.589 32.288 31.700 -0.002 0.000 0.881 14 I N 2.974 123.486 120.570 -0.097 0.000 2.569 14 I HA 0.436 4.605 4.170 -0.002 0.000 0.296 14 I C -0.350 175.719 176.117 -0.080 0.000 1.028 14 I CA -0.793 60.454 61.300 -0.088 0.000 1.082 14 I CB 1.686 39.592 38.000 -0.156 0.000 1.264 14 I HN 0.039 nan 8.210 nan 0.000 0.429 15 L N 6.021 127.219 121.223 -0.043 0.000 2.381 15 L HA 0.635 4.974 4.340 -0.002 0.000 0.274 15 L C -1.051 175.826 176.870 0.012 0.000 0.988 15 L CA -0.853 53.969 54.840 -0.030 0.000 0.824 15 L CB 2.288 44.336 42.059 -0.019 0.000 1.263 15 L HN 0.256 nan 8.230 nan 0.000 0.410 16 V N 2.501 122.435 119.914 0.033 0.000 2.487 16 V HA 0.520 4.639 4.120 -0.002 0.000 0.298 16 V C -0.591 175.562 176.094 0.098 0.000 1.028 16 V CA -0.640 61.726 62.300 0.109 0.000 0.860 16 V CB 2.062 34.023 31.823 0.231 0.000 0.991 16 V HN 0.610 nan 8.190 nan 0.000 0.427 17 E N 4.382 124.646 120.200 0.107 0.000 2.241 17 E HA 0.558 4.907 4.350 -0.002 0.000 0.263 17 E C -1.330 175.340 176.600 0.117 0.000 0.882 17 E CA -0.431 56.027 56.400 0.095 0.000 0.769 17 E CB 3.077 32.811 29.700 0.058 0.000 1.185 17 E HN 0.620 nan 8.360 nan 0.000 0.415 18 L N 2.252 123.557 121.223 0.136 0.000 2.386 18 L HA 0.540 4.878 4.340 -0.002 0.000 0.271 18 L C -1.287 175.575 176.870 -0.014 0.000 0.993 18 L CA -0.560 54.343 54.840 0.106 0.000 0.819 18 L CB 1.726 43.944 42.059 0.265 0.000 1.294 18 L HN 0.202 nan 8.230 nan 0.000 0.414 19 D N 3.461 123.793 120.400 -0.113 0.000 2.492 19 D HA 0.657 5.296 4.640 -0.002 0.000 0.248 19 D C -0.450 175.608 176.300 -0.403 0.000 1.101 19 D CA -0.002 53.870 54.000 -0.214 0.000 0.840 19 D CB 2.193 42.920 40.800 -0.122 0.000 1.209 19 D HN 0.750 nan 8.370 nan 0.000 0.524 20 G N 0.634 108.962 108.800 -0.787 0.000 2.605 20 G HA2 0.525 4.484 3.960 -0.002 0.000 0.296 20 G HA3 0.525 4.484 3.960 -0.002 0.000 0.296 20 G C -1.459 173.008 174.900 -0.722 0.000 1.304 20 G CA -0.484 43.983 45.100 -1.056 0.000 0.941 20 G HN 0.277 nan 8.290 nan 0.000 0.475 21 D N 0.144 120.354 120.400 -0.318 0.000 2.470 21 D HA 0.355 4.994 4.640 -0.002 0.000 0.233 21 D C -1.351 175.017 176.300 0.113 0.000 1.372 21 D CA -0.201 53.788 54.000 -0.018 0.000 0.994 21 D CB 1.914 42.699 40.800 -0.024 0.000 1.377 21 D HN 0.168 nan 8.370 nan 0.000 0.586 22 V N 4.611 124.674 119.914 0.249 0.000 2.376 22 V HA 0.294 4.413 4.120 -0.002 0.000 0.287 22 V C 0.362 176.600 176.094 0.240 0.000 1.015 22 V CA -0.729 61.695 62.300 0.207 0.000 0.834 22 V CB 1.126 32.980 31.823 0.051 0.000 1.001 22 V HN 0.662 nan 8.190 nan 0.000 0.428 23 N N 4.052 122.897 118.700 0.242 0.000 2.714 23 N HA -0.218 4.521 4.740 -0.002 0.000 0.250 23 N C 1.137 176.700 175.510 0.088 0.000 1.117 23 N CA 1.927 55.100 53.050 0.206 0.000 0.719 23 N CB -1.045 37.601 38.487 0.264 0.000 1.081 23 N HN 1.429 nan 8.380 nan 0.000 0.557 24 G N -2.071 106.765 108.800 0.060 0.000 2.194 24 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.236 24 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.236 24 G C -0.317 174.537 174.900 -0.076 0.000 0.987 24 G CA 0.211 45.288 45.100 -0.039 0.000 0.635 24 G HN 0.632 nan 8.290 nan 0.000 0.520 25 H N 1.798 120.908 119.070 0.067 0.000 2.911 25 H HA 0.298 4.852 4.556 -0.002 0.000 0.273 25 H C 0.437 175.879 175.328 0.190 0.000 1.157 25 H CA 0.147 56.245 56.048 0.084 0.000 1.402 25 H CB 0.439 30.218 29.762 0.028 0.000 1.463 25 H HN 0.336 nan 8.280 nan 0.000 0.475 26 K N 3.885 124.418 120.400 0.223 0.000 2.249 26 K HA 0.318 4.637 4.320 -0.002 0.000 0.280 26 K C -0.361 176.410 176.600 0.285 0.000 1.033 26 K CA -0.249 56.139 56.287 0.170 0.000 0.946 26 K CB 0.861 33.396 32.500 0.058 0.000 1.005 26 K HN 0.372 nan 8.250 nan 0.000 0.469 27 F N -2.141 117.805 119.950 -0.007 0.000 2.686 27 F HA 0.588 5.114 4.527 -0.002 0.000 0.311 27 F C -1.100 174.703 175.800 0.005 0.000 1.128 27 F CA -1.002 56.993 58.000 -0.009 0.000 0.946 27 F CB 1.461 40.433 39.000 -0.047 0.000 1.336 27 F HN 0.225 nan 8.300 nan 0.000 0.457 28 S N 0.967 116.773 115.700 0.176 0.000 2.541 28 S HA 0.820 5.289 4.470 -0.002 0.000 0.280 28 S C -1.470 173.265 174.600 0.226 0.000 1.112 28 S CA -0.739 57.519 58.200 0.096 0.000 0.925 28 S CB 2.078 65.315 63.200 0.060 0.000 1.067 28 S HN 0.648 nan 8.310 nan 0.000 0.479 29 V N 2.079 122.131 119.914 0.230 0.000 2.656 29 V HA 0.628 4.747 4.120 -0.002 0.000 0.307 29 V C -0.466 175.742 176.094 0.189 0.000 1.051 29 V CA -0.603 61.872 62.300 0.292 0.000 0.893 29 V CB 2.153 34.242 31.823 0.443 0.000 0.999 29 V HN 0.846 nan 8.190 nan 0.000 0.426 30 S N 2.247 118.046 115.700 0.165 0.000 2.478 30 S HA 0.824 5.293 4.470 -0.002 0.000 0.312 30 S C 0.154 174.796 174.600 0.070 0.000 1.094 30 S CA -0.492 57.766 58.200 0.096 0.000 1.081 30 S CB 1.753 64.992 63.200 0.065 0.000 1.007 30 S HN 1.124 nan 8.310 nan 0.000 0.475 31 G N 1.787 110.603 108.800 0.027 0.000 2.524 31 G HA2 0.701 4.659 3.960 -0.002 0.000 0.310 31 G HA3 0.701 4.659 3.960 -0.002 0.000 0.310 31 G C -1.395 173.388 174.900 -0.194 0.000 1.279 31 G CA -0.607 44.410 45.100 -0.139 0.000 0.974 31 G HN 0.580 nan 8.290 nan 0.000 0.484 32 E N -0.375 119.641 120.200 -0.308 0.000 2.340 32 E HA 0.716 5.065 4.350 -0.002 0.000 0.273 32 E C -0.003 176.423 176.600 -0.291 0.000 0.891 32 E CA -0.667 55.595 56.400 -0.230 0.000 0.757 32 E CB 2.763 32.364 29.700 -0.164 0.000 1.231 32 E HN 0.936 nan 8.360 nan 0.000 0.439 33 G N 1.296 109.960 108.800 -0.227 0.000 2.360 33 G HA2 0.301 4.260 3.960 -0.002 0.000 0.276 33 G HA3 0.301 4.260 3.960 -0.002 0.000 0.276 33 G C -1.696 173.080 174.900 -0.208 0.000 1.256 33 G CA -0.635 44.324 45.100 -0.235 0.000 0.890 33 G HN 0.573 nan 8.290 nan 0.000 0.486 34 E N -1.388 118.667 120.200 -0.243 0.000 2.413 34 E HA 0.646 4.995 4.350 -0.002 0.000 0.277 34 E C -0.504 175.857 176.600 -0.398 0.000 0.958 34 E CA -0.930 55.315 56.400 -0.258 0.000 0.779 34 E CB 2.027 31.638 29.700 -0.148 0.000 1.278 34 E HN 1.291 nan 8.360 nan 0.000 0.456 35 G N 0.411 108.888 108.800 -0.539 0.000 2.571 35 G HA2 0.474 4.432 3.960 -0.002 0.000 0.304 35 G HA3 0.474 4.432 3.960 -0.002 0.000 0.304 35 G C -1.594 173.248 174.900 -0.097 0.000 1.314 35 G CA -0.481 44.187 45.100 -0.719 0.000 0.975 35 G HN 0.426 nan 8.290 nan 0.000 0.485 36 D N 1.280 121.749 120.400 0.115 0.000 2.378 36 D HA 0.440 5.078 4.640 -0.002 0.000 0.265 36 D C 1.212 177.700 176.300 0.314 0.000 1.229 36 D CA -0.092 54.074 54.000 0.277 0.000 0.914 36 D CB 1.317 42.300 40.800 0.305 0.000 1.140 36 D HN 0.384 nan 8.370 nan 0.000 0.516 37 A N 1.945 125.012 122.820 0.413 0.000 2.024 37 A HA -0.152 4.166 4.320 -0.002 0.000 0.220 37 A C 1.978 179.615 177.584 0.088 0.000 1.164 37 A CA 1.612 53.816 52.037 0.279 0.000 0.643 37 A CB -0.316 18.828 19.000 0.239 0.000 0.806 37 A HN 0.508 nan 8.150 nan 0.000 0.451 38 T N -1.334 113.183 114.554 -0.060 0.000 2.881 38 T HA -0.135 4.214 4.350 -0.002 0.000 0.270 38 T C 0.870 175.260 174.700 -0.518 0.000 1.068 38 T CA 1.726 63.605 62.100 -0.368 0.000 1.131 38 T CB -0.367 68.114 68.868 -0.645 0.000 0.871 38 T HN 0.698 nan 8.240 nan 0.000 0.479 39 Y N -0.476 119.919 120.300 0.158 0.000 2.557 39 Y HA 0.475 5.023 4.550 -0.003 0.000 0.247 39 Y C 1.672 177.710 175.900 0.231 0.000 1.164 39 Y CA -0.864 57.343 58.100 0.177 0.000 1.218 39 Y CB -0.099 38.476 38.460 0.193 0.000 1.210 39 Y HN 0.180 nan 8.280 nan 0.000 0.529 40 G N 1.361 110.312 108.800 0.252 0.000 2.258 40 G HA2 -0.366 3.592 3.960 -0.002 0.000 0.274 40 G HA3 -0.366 3.592 3.960 -0.002 0.000 0.274 40 G C 0.251 175.267 174.900 0.193 0.000 1.021 40 G CA 0.531 45.765 45.100 0.223 0.000 0.798 40 G HN 0.380 nan 8.290 nan 0.000 0.507 41 K N -0.453 120.045 120.400 0.163 0.000 2.172 41 K HA 0.736 5.054 4.320 -0.002 0.000 0.276 41 K C -0.362 176.131 176.600 -0.178 0.000 1.013 41 K CA -0.859 55.353 56.287 -0.126 0.000 0.913 41 K CB 0.734 33.239 32.500 0.008 0.000 1.055 41 K HN 0.244 nan 8.250 nan 0.000 0.461 42 L N 3.058 124.082 121.223 -0.331 0.000 2.438 42 L HA 0.437 4.775 4.340 -0.002 0.000 0.270 42 L C -1.528 175.162 176.870 -0.300 0.000 0.972 42 L CA -0.194 54.467 54.840 -0.298 0.000 0.831 42 L CB 2.369 44.309 42.059 -0.199 0.000 1.273 42 L HN 0.623 nan 8.230 nan 0.000 0.405 43 T N 5.994 120.383 114.554 -0.275 0.000 2.847 43 T HA 0.631 4.979 4.350 -0.002 0.000 0.291 43 T C -0.751 173.789 174.700 -0.267 0.000 0.998 43 T CA -0.301 61.657 62.100 -0.237 0.000 0.967 43 T CB 1.080 69.831 68.868 -0.195 0.000 0.954 43 T HN 0.370 nan 8.240 nan 0.000 0.441 44 L N 2.573 123.614 121.223 -0.303 0.000 2.445 44 L HA 0.625 4.964 4.340 -0.002 0.000 0.262 44 L C -0.498 175.965 176.870 -0.679 0.000 0.974 44 L CA -0.941 53.586 54.840 -0.521 0.000 0.822 44 L CB 2.769 44.451 42.059 -0.629 0.000 1.339 44 L HN 0.374 nan 8.230 nan 0.000 0.409 45 K N 2.473 122.419 120.400 -0.755 0.000 2.413 45 K HA 0.603 4.921 4.320 -0.002 0.000 0.257 45 K C -1.714 174.442 176.600 -0.740 0.000 0.946 45 K CA -0.404 55.529 56.287 -0.590 0.000 0.823 45 K CB 1.094 33.416 32.500 -0.297 0.000 1.109 45 K HN 0.297 nan 8.250 nan 0.000 0.427 46 F N 4.624 124.440 119.950 -0.223 0.000 2.450 46 F HA 0.534 5.059 4.527 -0.002 0.000 0.332 46 F C 0.101 175.813 175.800 -0.147 0.000 1.093 46 F CA -0.930 56.922 58.000 -0.246 0.000 1.003 46 F CB 1.332 40.102 39.000 -0.383 0.000 1.151 46 F HN 0.213 nan 8.300 nan 0.000 0.474 47 I N 2.200 122.893 120.570 0.205 0.000 2.533 47 I HA 0.240 4.409 4.170 -0.002 0.000 0.290 47 I C -1.040 175.310 176.117 0.388 0.000 1.056 47 I CA -0.673 60.776 61.300 0.248 0.000 1.057 47 I CB 1.975 40.043 38.000 0.112 0.000 1.240 47 I HN 0.610 nan 8.210 nan 0.000 0.423 48 C N 5.142 124.743 119.300 0.502 0.000 2.349 48 C HA 0.234 4.692 4.460 -0.002 0.000 0.348 48 C C 1.828 176.962 174.990 0.240 0.000 1.223 48 C CA -0.039 59.214 59.018 0.392 0.000 1.746 48 C CB -0.700 27.246 27.740 0.342 0.000 2.360 48 C HN 0.978 nan 8.230 nan 0.000 0.533 49 T N 0.869 115.538 114.554 0.193 0.000 3.088 49 T HA -0.082 4.267 4.350 -0.002 0.000 0.259 49 T C 1.257 176.023 174.700 0.109 0.000 1.122 49 T CA 1.398 63.575 62.100 0.129 0.000 1.095 49 T CB -0.382 68.548 68.868 0.103 0.000 0.930 49 T HN 0.833 nan 8.240 nan 0.000 0.508 50 T N -2.226 112.405 114.554 0.128 0.000 3.086 50 T HA 0.606 4.954 4.350 -0.002 0.000 0.250 50 T C 1.334 176.090 174.700 0.092 0.000 1.074 50 T CA 0.180 62.344 62.100 0.107 0.000 0.988 50 T CB 0.136 69.082 68.868 0.130 0.000 0.988 50 T HN 0.829 nan 8.240 nan 0.000 0.530 51 G N 1.470 110.328 108.800 0.097 0.000 2.254 51 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.193 51 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.193 51 G C -1.401 173.542 174.900 0.071 0.000 1.233 51 G CA -0.948 44.197 45.100 0.075 0.000 1.290 51 G HN 0.418 nan 8.290 nan 0.000 0.517 52 K N 0.354 120.770 120.400 0.027 0.000 2.249 52 K HA 0.520 4.839 4.320 -0.002 0.000 0.280 52 K C -0.319 176.217 176.600 -0.106 0.000 1.033 52 K CA -0.511 55.764 56.287 -0.020 0.000 0.946 52 K CB 1.765 34.232 32.500 -0.054 0.000 1.005 52 K HN 0.382 nan 8.250 nan 0.000 0.469 53 L N 6.501 127.602 121.223 -0.203 0.000 2.361 53 L HA 0.110 4.449 4.340 -0.002 0.000 0.278 53 L C -1.516 175.092 176.870 -0.438 0.000 1.113 53 L CA -1.141 53.403 54.840 -0.493 0.000 0.849 53 L CB 0.775 42.308 42.059 -0.876 0.000 1.155 53 L HN 0.560 nan 8.230 nan 0.000 0.452 54 P HA -0.012 nan 4.420 nan 0.000 0.245 54 P C -0.338 176.619 177.300 -0.572 0.000 1.212 54 P CA 0.487 63.309 63.100 -0.464 0.000 0.774 54 P CB 0.084 31.456 31.700 -0.546 0.000 0.999 55 V N -4.845 114.657 119.914 -0.686 0.000 3.001 55 V HA 0.688 4.807 4.120 -0.002 0.000 0.314 55 V C -3.183 172.591 176.094 -0.534 0.000 1.099 55 V CA -3.416 58.460 62.300 -0.707 0.000 0.989 55 V CB 1.481 32.936 31.823 -0.614 0.000 1.040 55 V HN -0.330 nan 8.190 nan 0.000 0.434 56 P HA 0.225 nan 4.420 nan 0.000 0.271 56 P C -0.144 177.107 177.300 -0.081 0.000 1.216 56 P CA 0.139 63.155 63.100 -0.140 0.000 0.776 56 P CB 0.456 32.097 31.700 -0.099 0.000 0.881 57 W N 3.886 125.257 121.300 0.119 0.000 2.321 57 W HA -0.146 4.513 4.660 -0.003 0.000 0.306 57 W C -0.690 175.927 176.519 0.163 0.000 1.217 57 W CA 1.502 58.958 57.345 0.184 0.000 1.257 57 W CB -2.419 27.250 29.460 0.350 0.000 1.145 57 W HN 0.561 nan 8.180 nan 0.000 0.509 58 P HA -0.186 nan 4.420 nan 0.000 0.219 58 P C 1.633 179.172 177.300 0.397 0.000 1.146 58 P CA 2.698 66.043 63.100 0.408 0.000 0.808 58 P CB -0.486 31.434 31.700 0.367 0.000 0.779 59 T N -3.497 111.128 114.554 0.119 0.000 3.007 59 T HA -0.051 4.297 4.350 -0.002 0.000 0.270 59 T C 1.406 176.325 174.700 0.365 0.000 1.107 59 T CA 0.943 63.179 62.100 0.226 0.000 1.118 59 T CB -0.962 67.973 68.868 0.112 0.000 0.889 59 T HN 0.088 nan 8.240 nan 0.000 0.506 60 L N 0.292 121.576 121.223 0.101 0.000 2.640 60 L HA 0.286 4.624 4.340 -0.002 0.000 0.230 60 L C 2.376 178.992 176.870 -0.424 0.000 1.123 60 L CA -0.196 54.463 54.840 -0.303 0.000 0.900 60 L CB -0.024 41.584 42.059 -0.753 0.000 1.146 60 L HN 0.092 nan 8.230 nan 0.000 0.484 61 V N 0.635 120.546 119.914 -0.004 0.000 2.287 61 V HA -0.323 3.796 4.120 -0.002 0.000 0.248 61 V C 2.804 178.926 176.094 0.047 0.000 1.053 61 V CA 2.802 65.108 62.300 0.009 0.000 1.027 61 V CB -0.938 30.768 31.823 -0.195 0.000 0.646 61 V HN 0.684 nan 8.190 nan 0.000 0.447 62 T N -3.109 111.542 114.554 0.163 0.000 2.833 62 T HA -0.195 4.154 4.350 -0.002 0.000 0.269 62 T C 1.734 176.556 174.700 0.202 0.000 1.054 62 T CA 1.947 64.191 62.100 0.240 0.000 1.135 62 T CB -0.635 68.491 68.868 0.429 0.000 0.869 62 T HN 0.471 nan 8.240 nan 0.000 0.466 63 T N 1.128 115.735 114.554 0.088 0.000 2.812 63 T HA 0.223 4.572 4.350 -0.002 0.000 0.264 63 T C 0.710 175.472 174.700 0.103 0.000 1.042 63 T CA 0.439 62.560 62.100 0.035 0.000 1.140 63 T CB -0.441 68.354 68.868 -0.122 0.000 0.870 63 T HN 0.434 nan 8.240 nan 0.000 0.445 69 Q N 0.390 120.122 119.800 -0.113 0.000 2.561 69 Q HA -0.070 4.268 4.340 -0.002 0.000 0.217 69 Q C 1.966 177.626 176.000 -0.568 0.000 0.980 69 Q CA 1.600 57.091 55.803 -0.520 0.000 0.927 69 Q CB -0.117 27.936 28.738 -1.142 0.000 0.980 69 Q HN 1.120 nan 8.270 nan 0.000 0.525 70 C N -1.911 117.197 119.300 -0.321 0.000 2.500 70 C HA 0.080 4.539 4.460 -0.002 0.000 0.273 70 C C 1.444 175.947 174.990 -0.812 0.000 1.428 70 C CA -0.452 58.255 59.018 -0.518 0.000 1.766 70 C CB -1.206 26.195 27.740 -0.565 0.000 1.817 70 C HN 0.253 nan 8.230 nan 0.000 0.543 71 F N 1.976 121.836 119.950 -0.149 0.000 2.693 71 F HA 0.244 4.769 4.527 -0.004 0.000 0.303 71 F C 1.414 177.201 175.800 -0.022 0.000 1.097 71 F CA -0.102 57.870 58.000 -0.046 0.000 1.330 71 F CB -0.402 38.614 39.000 0.025 0.000 1.067 71 F HN 0.023 nan 8.300 nan 0.000 0.565 72 S N 0.881 116.618 115.700 0.063 0.000 2.564 72 S HA 0.166 4.634 4.470 -0.002 0.000 0.278 72 S C 0.475 175.156 174.600 0.135 0.000 1.333 72 S CA -0.616 57.632 58.200 0.081 0.000 1.048 72 S CB 0.715 63.957 63.200 0.069 0.000 0.900 72 S HN 0.245 nan 8.310 nan 0.000 0.505 73 R N 2.200 122.742 120.500 0.070 0.000 2.210 73 R HA 0.173 4.512 4.340 -0.002 0.000 0.338 73 R C -1.562 174.733 176.300 -0.010 0.000 1.062 73 R CA -0.177 55.962 56.100 0.066 0.000 0.902 73 R CB 0.081 30.414 30.300 0.056 0.000 1.050 73 R HN 0.578 nan 8.270 nan 0.000 0.461 74 Y N 6.360 126.637 120.300 -0.039 0.000 2.404 74 Y HA 0.286 4.835 4.550 -0.002 0.000 0.344 74 Y C -1.782 174.068 175.900 -0.084 0.000 0.970 74 Y CA -2.261 55.797 58.100 -0.070 0.000 1.180 74 Y CB 1.325 39.742 38.460 -0.072 0.000 1.138 74 Y HN 0.584 nan 8.280 nan 0.000 0.510 75 P HA -0.064 nan 4.420 nan 0.000 0.268 75 P C 0.522 177.813 177.300 -0.015 0.000 1.208 75 P CA 0.258 63.348 63.100 -0.017 0.000 0.777 75 P CB 0.866 32.543 31.700 -0.039 0.000 0.875 76 D N 1.141 121.579 120.400 0.062 0.000 2.149 76 D HA -0.280 4.358 4.640 -0.002 0.000 0.194 76 D C 1.537 177.874 176.300 0.062 0.000 1.001 76 D CA 1.508 55.545 54.000 0.061 0.000 0.849 76 D CB -0.201 40.645 40.800 0.077 0.000 0.939 76 D HN 0.574 nan 8.370 nan 0.000 0.449 77 H N -0.734 118.353 119.070 0.029 0.000 2.545 77 H HA 0.010 4.565 4.556 -0.002 0.000 0.282 77 H C 1.291 176.661 175.328 0.069 0.000 1.020 77 H CA 0.688 56.757 56.048 0.034 0.000 1.243 77 H CB -0.325 29.454 29.762 0.028 0.000 1.377 77 H HN 0.337 nan 8.280 nan 0.000 0.581 78 M N 0.244 119.654 119.600 -0.316 0.000 2.313 78 M HA 0.143 4.622 4.480 -0.002 0.000 0.273 78 M C 1.478 177.799 176.300 0.034 0.000 1.049 78 M CA -0.084 55.154 55.300 -0.103 0.000 1.004 78 M CB 0.638 33.088 32.600 -0.250 0.000 1.461 78 M HN 0.016 nan 8.290 nan 0.000 0.514 79 K N 1.209 121.586 120.400 -0.037 0.000 2.281 79 K HA -0.151 4.168 4.320 -0.002 0.000 0.203 79 K C 1.938 178.420 176.600 -0.196 0.000 1.046 79 K CA 0.990 57.227 56.287 -0.084 0.000 0.938 79 K CB 0.017 32.482 32.500 -0.058 0.000 0.737 79 K HN 0.457 nan 8.250 nan 0.000 0.458 80 Q N -0.028 119.604 119.800 -0.280 0.000 2.482 80 Q HA -0.111 4.228 4.340 -0.002 0.000 0.209 80 Q C 0.391 176.076 176.000 -0.524 0.000 0.961 80 Q CA 1.176 56.746 55.803 -0.388 0.000 0.945 80 Q CB 0.113 28.609 28.738 -0.404 0.000 1.012 80 Q HN 0.481 nan 8.270 nan 0.000 0.515 81 H N 0.181 119.150 119.070 -0.167 0.000 2.594 81 H HA 0.210 4.764 4.556 -0.002 0.000 0.279 81 H C -0.477 174.646 175.328 -0.343 0.000 1.042 81 H CA -0.262 55.671 56.048 -0.193 0.000 1.177 81 H CB 0.651 30.268 29.762 -0.242 0.000 1.524 81 H HN 0.213 nan 8.280 nan 0.000 0.537 82 D N 0.997 121.090 120.400 -0.512 0.000 2.494 82 D HA -0.045 4.594 4.640 -0.002 0.000 0.217 82 D C 0.972 177.004 176.300 -0.447 0.000 1.153 82 D CA -0.435 53.046 54.000 -0.865 0.000 0.954 82 D CB -0.267 39.954 40.800 -0.966 0.000 1.034 82 D HN 0.073 nan 8.370 nan 0.000 0.518 83 F N 3.610 123.246 119.950 -0.524 0.000 2.102 83 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 83 F C 1.328 176.868 175.800 -0.434 0.000 1.105 83 F CA 1.346 59.047 58.000 -0.498 0.000 1.239 83 F CB -0.285 38.315 39.000 -0.666 0.000 0.991 83 F HN 0.203 nan 8.300 nan 0.000 0.474 84 F N 1.243 120.980 119.950 -0.354 0.000 2.063 84 F HA -0.243 4.282 4.527 -0.003 0.000 0.298 84 F C 2.417 178.042 175.800 -0.291 0.000 1.109 84 F CA 2.083 59.865 58.000 -0.363 0.000 1.212 84 F CB -1.241 37.662 39.000 -0.162 0.000 0.973 84 F HN -0.082 nan 8.300 nan 0.000 0.480 85 K N 0.083 120.365 120.400 -0.198 0.000 2.155 85 K HA -0.082 4.236 4.320 -0.002 0.000 0.203 85 K C 2.256 178.801 176.600 -0.091 0.000 1.052 85 K CA 1.328 57.481 56.287 -0.223 0.000 0.948 85 K CB -0.378 31.912 32.500 -0.350 0.000 0.728 85 K HN 0.343 nan 8.250 nan 0.000 0.448 86 S N 0.861 116.427 115.700 -0.223 0.000 2.447 86 S HA -0.063 4.406 4.470 -0.002 0.000 0.233 86 S C 2.082 176.570 174.600 -0.186 0.000 1.006 86 S CA 0.875 58.958 58.200 -0.196 0.000 0.957 86 S CB -0.083 62.977 63.200 -0.235 0.000 0.773 86 S HN 0.257 nan 8.310 nan 0.000 0.507 87 A N 1.036 123.689 122.820 -0.277 0.000 2.208 87 A HA 0.397 4.716 4.320 -0.002 0.000 0.209 87 A C 1.001 178.599 177.584 0.023 0.000 1.161 87 A CA 0.168 52.101 52.037 -0.174 0.000 0.782 87 A CB -0.342 18.490 19.000 -0.279 0.000 0.816 87 A HN 0.480 nan 8.150 nan 0.000 0.477 88 M N 0.161 119.820 119.600 0.098 0.000 2.255 88 M HA 0.211 4.690 4.480 -0.002 0.000 0.336 88 M C -1.527 174.837 176.300 0.107 0.000 1.135 88 M CA -2.468 52.962 55.300 0.217 0.000 1.145 88 M CB 0.248 33.139 32.600 0.485 0.000 1.473 88 M HN -0.012 nan 8.290 nan 0.000 0.462 89 P HA -0.049 nan 4.420 nan 0.000 0.227 89 P C 0.442 177.845 177.300 0.171 0.000 1.161 89 P CA 1.097 64.293 63.100 0.160 0.000 0.788 89 P CB 0.234 31.906 31.700 -0.047 0.000 0.822 90 E N 0.378 120.633 120.200 0.092 0.000 2.160 90 E HA 0.084 4.432 4.350 -0.002 0.000 0.195 90 E C 1.399 178.040 176.600 0.068 0.000 0.991 90 E CA 1.154 57.596 56.400 0.070 0.000 0.810 90 E CB -0.768 28.962 29.700 0.050 0.000 0.742 90 E HN 0.353 nan 8.360 nan 0.000 0.466 91 G N -0.305 108.542 108.800 0.077 0.000 2.660 91 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.215 91 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.215 91 G C -0.907 174.052 174.900 0.099 0.000 1.345 91 G CA -0.423 44.687 45.100 0.016 0.000 0.877 91 G HN 0.324 nan 8.290 nan 0.000 0.549 92 Y N -3.319 117.037 120.300 0.093 0.000 2.615 92 Y HA 0.763 5.312 4.550 -0.001 0.000 0.341 92 Y C -0.198 175.793 175.900 0.152 0.000 1.089 92 Y CA -1.580 56.609 58.100 0.148 0.000 1.049 92 Y CB 1.161 39.766 38.460 0.242 0.000 1.296 92 Y HN 0.752 nan 8.280 nan 0.000 0.470 93 V N 2.643 122.793 119.914 0.393 0.000 2.407 93 V HA 0.357 4.476 4.120 -0.002 0.000 0.278 93 V C -0.541 175.768 176.094 0.358 0.000 1.037 93 V CA -0.502 61.960 62.300 0.271 0.000 0.900 93 V CB 1.180 33.106 31.823 0.173 0.000 0.983 93 V HN 0.832 nan 8.190 nan 0.000 0.459 94 Q N 3.981 123.974 119.800 0.321 0.000 2.357 94 Q HA 0.451 4.789 4.340 -0.002 0.000 0.266 94 Q C -0.818 175.283 176.000 0.169 0.000 1.021 94 Q CA -0.425 55.557 55.803 0.297 0.000 0.784 94 Q CB 1.365 30.346 28.738 0.405 0.000 1.243 94 Q HN 0.791 nan 8.270 nan 0.000 0.465 95 E N 3.480 123.742 120.200 0.103 0.000 2.183 95 E HA 0.539 4.888 4.350 -0.002 0.000 0.271 95 E C -0.911 175.698 176.600 0.015 0.000 0.919 95 E CA -0.751 55.682 56.400 0.055 0.000 0.781 95 E CB 1.969 31.688 29.700 0.032 0.000 1.140 95 E HN 0.429 nan 8.360 nan 0.000 0.402 96 R N 0.970 121.486 120.500 0.026 0.000 2.808 96 R HA 0.498 4.837 4.340 -0.002 0.000 0.272 96 R C -1.122 175.183 176.300 0.009 0.000 0.995 96 R CA -0.810 55.288 56.100 -0.003 0.000 0.917 96 R CB 2.500 32.811 30.300 0.019 0.000 1.217 96 R HN 0.368 nan 8.270 nan 0.000 0.471 97 T N 2.599 117.146 114.554 -0.010 0.000 2.892 97 T HA 0.441 4.790 4.350 -0.002 0.000 0.311 97 T C -0.179 174.435 174.700 -0.143 0.000 1.033 97 T CA -0.458 61.640 62.100 -0.003 0.000 0.991 97 T CB 0.523 69.433 68.868 0.070 0.000 0.981 97 T HN 0.310 nan 8.240 nan 0.000 0.457 98 I N 2.970 123.410 120.570 -0.217 0.000 2.306 98 I HA 0.288 4.457 4.170 -0.002 0.000 0.288 98 I C 0.244 176.096 176.117 -0.443 0.000 1.036 98 I CA -0.463 60.512 61.300 -0.541 0.000 1.221 98 I CB 1.106 38.711 38.000 -0.659 0.000 1.385 98 I HN 0.463 nan 8.210 nan 0.000 0.472 99 S N 6.626 122.070 115.700 -0.426 0.000 2.423 99 S HA 0.453 4.922 4.470 -0.002 0.000 0.317 99 S C -0.348 174.045 174.600 -0.345 0.000 1.065 99 S CA -0.495 57.532 58.200 -0.287 0.000 1.111 99 S CB 0.099 63.192 63.200 -0.179 0.000 0.968 99 S HN 0.248 nan 8.310 nan 0.000 0.474 100 F N 2.968 122.808 119.950 -0.184 0.000 2.444 100 F HA 0.253 4.779 4.527 -0.003 0.000 0.360 100 F C 1.000 176.734 175.800 -0.111 0.000 1.106 100 F CA -0.609 57.321 58.000 -0.115 0.000 1.170 100 F CB 0.539 39.492 39.000 -0.077 0.000 1.113 100 F HN 0.378 nan 8.300 nan 0.000 0.521 101 K N 4.033 124.469 120.400 0.060 0.000 2.472 101 K HA -0.086 4.232 4.320 -0.002 0.000 0.280 101 K C -0.016 176.603 176.600 0.032 0.000 1.028 101 K CA 0.381 56.679 56.287 0.019 0.000 1.045 101 K CB 0.151 32.657 32.500 0.010 0.000 0.902 101 K HN 0.719 nan 8.250 nan 0.000 0.478 102 D N 1.878 122.275 120.400 -0.004 0.000 2.945 102 D HA -0.202 4.436 4.640 -0.002 0.000 0.225 102 D C -0.472 175.815 176.300 -0.022 0.000 1.158 102 D CA 1.373 55.366 54.000 -0.013 0.000 0.805 102 D CB -0.581 40.219 40.800 0.000 0.000 1.098 102 D HN 0.707 nan 8.370 nan 0.000 0.426 103 D N -2.224 118.148 120.400 -0.048 0.000 3.057 103 D HA 0.556 5.195 4.640 -0.002 0.000 0.328 103 D C 0.769 176.877 176.300 -0.320 0.000 1.317 103 D CA 0.233 54.160 54.000 -0.121 0.000 0.973 103 D CB 0.577 41.361 40.800 -0.027 0.000 1.424 103 D HN 0.011 nan 8.370 nan 0.000 0.569 104 G N -0.760 107.539 108.800 -0.835 0.000 2.494 104 G HA2 0.482 4.441 3.960 -0.002 0.000 0.270 104 G HA3 0.482 4.441 3.960 -0.002 0.000 0.270 104 G C -0.461 173.924 174.900 -0.860 0.000 1.423 104 G CA -0.186 44.154 45.100 -1.267 0.000 1.055 104 G HN 0.668 nan 8.290 nan 0.000 0.536 105 N N -3.133 115.196 118.700 -0.619 0.000 2.329 105 N HA 0.471 5.210 4.740 -0.002 0.000 0.282 105 N C -1.934 173.789 175.510 0.354 0.000 1.198 105 N CA -0.828 52.201 53.050 -0.035 0.000 0.790 105 N CB 1.687 40.143 38.487 -0.051 0.000 1.579 105 N HN 0.316 nan 8.380 nan 0.000 0.475 106 Y N 0.096 120.579 120.300 0.305 0.000 2.360 106 Y HA 0.501 5.050 4.550 -0.002 0.000 0.337 106 Y C -0.144 175.810 175.900 0.091 0.000 1.039 106 Y CA -1.077 57.169 58.100 0.244 0.000 1.109 106 Y CB 1.797 40.402 38.460 0.242 0.000 1.201 106 Y HN 0.434 nan 8.280 nan 0.000 0.458 107 K N 2.336 122.880 120.400 0.239 0.000 2.450 107 K HA 0.466 4.785 4.320 -0.002 0.000 0.257 107 K C -0.638 176.013 176.600 0.085 0.000 0.953 107 K CA -0.568 55.794 56.287 0.124 0.000 0.844 107 K CB 1.526 34.083 32.500 0.094 0.000 1.103 107 K HN 0.758 nan 8.250 nan 0.000 0.429 108 T N 0.249 114.844 114.554 0.068 0.000 2.856 108 T HA 0.497 4.845 4.350 -0.002 0.000 0.283 108 T C -0.446 174.284 174.700 0.050 0.000 1.008 108 T CA -0.990 61.136 62.100 0.044 0.000 0.997 108 T CB 1.903 70.799 68.868 0.047 0.000 0.992 108 T HN 0.527 nan 8.240 nan 0.000 0.454 109 R N 1.416 121.942 120.500 0.044 0.000 2.502 109 R HA 0.697 5.036 4.340 -0.002 0.000 0.300 109 R C -1.473 174.865 176.300 0.062 0.000 0.984 109 R CA -0.611 55.523 56.100 0.056 0.000 0.882 109 R CB 1.460 31.786 30.300 0.045 0.000 1.180 109 R HN 0.987 nan 8.270 nan 0.000 0.444 110 A N 3.595 126.469 122.820 0.090 0.000 2.435 110 A HA 0.519 4.837 4.320 -0.002 0.000 0.304 110 A C -1.242 176.395 177.584 0.088 0.000 1.064 110 A CA -0.713 51.378 52.037 0.091 0.000 0.727 110 A CB 1.802 20.874 19.000 0.120 0.000 1.284 110 A HN 0.770 nan 8.150 nan 0.000 0.415 111 E N 0.922 121.150 120.200 0.046 0.000 2.185 111 E HA 0.486 4.835 4.350 -0.002 0.000 0.261 111 E C -1.451 175.111 176.600 -0.064 0.000 0.879 111 E CA -0.527 55.878 56.400 0.008 0.000 0.756 111 E CB 2.103 31.814 29.700 0.017 0.000 1.152 111 E HN 0.373 nan 8.360 nan 0.000 0.416 112 V N 4.925 124.713 119.914 -0.210 0.000 2.357 112 V HA 0.427 4.545 4.120 -0.002 0.000 0.284 112 V C -0.119 175.763 176.094 -0.353 0.000 1.018 112 V CA -0.471 61.623 62.300 -0.343 0.000 0.841 112 V CB 0.769 32.211 31.823 -0.636 0.000 0.991 112 V HN 0.648 nan 8.190 nan 0.000 0.437 113 K N 3.282 123.557 120.400 -0.207 0.000 2.578 113 K HA 0.610 4.929 4.320 -0.002 0.000 0.287 113 K C -1.597 174.931 176.600 -0.119 0.000 1.010 113 K CA -0.950 55.271 56.287 -0.111 0.000 0.889 113 K CB 1.517 34.004 32.500 -0.021 0.000 1.514 113 K HN 0.185 nan 8.250 nan 0.000 0.424 114 F N 1.406 121.341 119.950 -0.025 0.000 2.410 114 F HA 0.250 4.775 4.527 -0.004 0.000 0.348 114 F C 0.226 176.014 175.800 -0.020 0.000 1.106 114 F CA 0.029 58.013 58.000 -0.026 0.000 1.163 114 F CB 1.237 40.206 39.000 -0.053 0.000 1.129 114 F HN 0.343 nan 8.300 nan 0.000 0.516 115 E N 3.180 123.486 120.200 0.176 0.000 2.489 115 E HA 0.391 4.740 4.350 -0.002 0.000 0.232 115 E C 0.669 177.342 176.600 0.121 0.000 0.990 115 E CA 0.014 56.477 56.400 0.105 0.000 0.768 115 E CB 0.985 30.715 29.700 0.051 0.000 1.270 115 E HN 0.836 nan 8.360 nan 0.000 0.423 116 G N 3.994 112.860 108.800 0.111 0.000 2.523 116 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.271 116 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.271 116 G C 0.306 175.274 174.900 0.113 0.000 1.146 116 G CA 0.162 45.304 45.100 0.071 0.000 0.961 116 G HN 0.475 nan 8.290 nan 0.000 0.549 117 D N 1.482 121.948 120.400 0.111 0.000 2.363 117 D HA 0.282 4.921 4.640 -0.002 0.000 0.214 117 D C 0.609 177.093 176.300 0.306 0.000 1.093 117 D CA 0.870 54.956 54.000 0.142 0.000 0.837 117 D CB 0.395 41.217 40.800 0.036 0.000 0.948 117 D HN 0.323 nan 8.370 nan 0.000 0.507 118 T N 1.589 116.299 114.554 0.259 0.000 2.794 118 T HA 0.240 4.589 4.350 -0.002 0.000 0.280 118 T C -0.044 174.626 174.700 -0.049 0.000 0.987 118 T CA -0.590 61.579 62.100 0.116 0.000 0.993 118 T CB 2.086 70.983 68.868 0.048 0.000 0.939 118 T HN -0.070 nan 8.240 nan 0.000 0.449 119 L N 5.294 126.371 121.223 -0.244 0.000 2.281 119 L HA 0.521 4.859 4.340 -0.002 0.000 0.285 119 L C -0.866 175.904 176.870 -0.166 0.000 1.074 119 L CA -0.207 54.346 54.840 -0.479 0.000 0.817 119 L CB 0.613 42.458 42.059 -0.356 0.000 1.168 119 L HN 0.400 nan 8.230 nan 0.000 0.434 120 V N 5.246 125.066 119.914 -0.156 0.000 2.513 120 V HA 0.397 4.516 4.120 -0.002 0.000 0.299 120 V C -0.123 175.945 176.094 -0.044 0.000 1.035 120 V CA -0.864 61.400 62.300 -0.060 0.000 0.889 120 V CB 1.958 33.760 31.823 -0.035 0.000 0.988 120 V HN 0.777 nan 8.190 nan 0.000 0.440 121 N N 3.942 122.651 118.700 0.014 0.000 2.569 121 N HA 0.361 5.100 4.740 -0.002 0.000 0.254 121 N C -0.636 174.916 175.510 0.069 0.000 1.004 121 N CA -0.475 52.602 53.050 0.046 0.000 0.904 121 N CB 0.934 39.488 38.487 0.112 0.000 1.165 121 N HN 0.579 nan 8.380 nan 0.000 0.513 122 R N 3.400 123.928 120.500 0.046 0.000 2.255 122 R HA 0.515 4.853 4.340 -0.002 0.000 0.326 122 R C -0.485 175.850 176.300 0.060 0.000 0.986 122 R CA -0.555 55.575 56.100 0.051 0.000 0.847 122 R CB 0.908 31.226 30.300 0.029 0.000 1.111 122 R HN 0.503 nan 8.270 nan 0.000 0.452 123 I N 1.179 121.791 120.570 0.070 0.000 2.569 123 I HA 0.302 4.471 4.170 -0.002 0.000 0.296 123 I C -0.219 175.903 176.117 0.007 0.000 1.028 123 I CA -0.661 60.672 61.300 0.056 0.000 1.082 123 I CB 2.355 40.407 38.000 0.087 0.000 1.264 123 I HN 0.356 nan 8.210 nan 0.000 0.429 124 E N 5.436 125.630 120.200 -0.010 0.000 2.165 124 E HA 0.582 4.930 4.350 -0.002 0.000 0.266 124 E C -1.364 175.196 176.600 -0.067 0.000 0.889 124 E CA -0.685 55.686 56.400 -0.049 0.000 0.756 124 E CB 2.779 32.464 29.700 -0.026 0.000 1.131 124 E HN 0.418 nan 8.360 nan 0.000 0.411 125 L N 3.222 124.361 121.223 -0.140 0.000 2.341 125 L HA 0.551 4.889 4.340 -0.002 0.000 0.278 125 L C -1.240 175.545 176.870 -0.141 0.000 1.005 125 L CA -0.748 53.996 54.840 -0.160 0.000 0.818 125 L CB 1.099 42.991 42.059 -0.279 0.000 1.259 125 L HN 0.235 nan 8.230 nan 0.000 0.418 126 K N 3.276 123.653 120.400 -0.038 0.000 2.502 126 K HA 0.681 5.000 4.320 -0.002 0.000 0.254 126 K C -0.752 175.949 176.600 0.168 0.000 0.947 126 K CA -0.323 55.985 56.287 0.035 0.000 0.834 126 K CB 1.884 34.411 32.500 0.045 0.000 1.112 126 K HN 0.649 nan 8.250 nan 0.000 0.427 127 G N 4.926 113.872 108.800 0.243 0.000 2.417 127 G HA2 0.646 4.605 3.960 -0.002 0.000 0.320 127 G HA3 0.646 4.605 3.960 -0.002 0.000 0.320 127 G C -0.653 174.536 174.900 0.482 0.000 1.204 127 G CA -0.737 44.701 45.100 0.563 0.000 0.923 127 G HN 0.702 nan 8.290 nan 0.000 0.466 128 I N -1.223 119.594 120.570 0.412 0.000 3.042 128 I HA 0.629 4.797 4.170 -0.002 0.000 0.310 128 I C -0.375 175.751 176.117 0.015 0.000 1.117 128 I CA -1.066 60.364 61.300 0.217 0.000 1.003 128 I CB 2.523 40.586 38.000 0.104 0.000 1.228 128 I HN 0.426 nan 8.210 nan 0.000 0.443 129 D N 1.412 121.823 120.400 0.018 0.000 2.837 129 D HA -0.207 4.432 4.640 -0.002 0.000 0.230 129 D C -0.707 175.485 176.300 -0.181 0.000 1.152 129 D CA 1.157 55.109 54.000 -0.081 0.000 0.736 129 D CB -1.050 39.678 40.800 -0.121 0.000 1.084 129 D HN 0.393 nan 8.370 nan 0.000 0.429 130 F N 0.791 120.740 119.950 -0.002 0.000 2.384 130 F HA 0.225 4.751 4.527 -0.002 0.000 0.338 130 F C 1.603 177.382 175.800 -0.035 0.000 1.103 130 F CA -0.244 57.730 58.000 -0.043 0.000 1.157 130 F CB 0.815 39.771 39.000 -0.073 0.000 1.167 130 F HN -0.404 nan 8.300 nan 0.000 0.529 131 K N 2.462 122.941 120.400 0.131 0.000 2.298 131 K HA 0.088 4.407 4.320 -0.002 0.000 0.280 131 K C 0.629 177.268 176.600 0.064 0.000 1.032 131 K CA -0.254 56.073 56.287 0.067 0.000 0.958 131 K CB 1.007 33.525 32.500 0.029 0.000 0.978 131 K HN 0.578 nan 8.250 nan 0.000 0.472 132 E N 1.209 121.439 120.200 0.049 0.000 2.085 132 E HA -0.183 4.165 4.350 -0.002 0.000 0.194 132 E C 0.227 176.833 176.600 0.010 0.000 0.994 132 E CA 1.351 57.773 56.400 0.036 0.000 0.801 132 E CB 0.110 29.835 29.700 0.041 0.000 0.743 132 E HN 0.461 nan 8.360 nan 0.000 0.453 133 D N 0.077 120.483 120.400 0.010 0.000 2.525 133 D HA 0.159 4.797 4.640 -0.002 0.000 0.229 133 D C 0.447 176.744 176.300 -0.005 0.000 1.202 133 D CA 0.107 54.108 54.000 0.002 0.000 0.828 133 D CB 0.255 41.059 40.800 0.007 0.000 1.008 133 D HN 0.095 nan 8.370 nan 0.000 0.493 134 G N 0.189 108.984 108.800 -0.008 0.000 2.563 134 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.283 134 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.283 134 G C 1.127 176.001 174.900 -0.043 0.000 1.309 134 G CA -0.350 44.744 45.100 -0.010 0.000 1.022 134 G HN -0.017 nan 8.290 nan 0.000 0.501 135 N N -0.812 117.862 118.700 -0.043 0.000 2.309 135 N HA -0.089 4.650 4.740 -0.002 0.000 0.182 135 N C 2.019 177.426 175.510 -0.171 0.000 1.018 135 N CA 0.734 53.744 53.050 -0.068 0.000 0.876 135 N CB -0.040 38.434 38.487 -0.023 0.000 0.972 135 N HN 0.362 nan 8.380 nan 0.000 0.434 136 I N 0.706 121.125 120.570 -0.251 0.000 2.272 136 I HA -0.069 4.100 4.170 -0.002 0.000 0.235 136 I C 2.180 177.963 176.117 -0.557 0.000 1.071 136 I CA 0.595 61.612 61.300 -0.470 0.000 1.374 136 I CB -0.490 37.098 38.000 -0.686 0.000 1.121 136 I HN -0.047 nan 8.210 nan 0.000 0.420 137 L N 0.305 121.274 121.223 -0.423 0.000 2.275 137 L HA -0.060 4.279 4.340 -0.002 0.000 0.215 137 L C 2.169 178.883 176.870 -0.260 0.000 1.119 137 L CA 1.145 55.747 54.840 -0.397 0.000 0.790 137 L CB -0.912 41.016 42.059 -0.218 0.000 0.919 137 L HN 0.423 nan 8.230 nan 0.000 0.443 138 G N -2.779 105.919 108.800 -0.170 0.000 2.985 138 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.209 138 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.209 138 G C 0.335 175.254 174.900 0.032 0.000 1.165 138 G CA -0.272 44.804 45.100 -0.041 0.000 0.776 138 G HN 0.547 nan 8.290 nan 0.000 0.541 139 H N -0.281 118.717 119.070 -0.120 0.000 2.672 139 H HA -0.114 4.441 4.556 -0.002 0.000 0.325 139 H C 0.615 175.911 175.328 -0.053 0.000 1.158 139 H CA 1.225 57.211 56.048 -0.103 0.000 1.134 139 H CB -1.063 28.638 29.762 -0.102 0.000 1.553 139 H HN 0.481 nan 8.280 nan 0.000 0.419 140 K N 0.697 121.105 120.400 0.013 0.000 2.373 140 K HA 0.272 4.591 4.320 -0.002 0.000 0.202 140 K C 0.729 177.351 176.600 0.036 0.000 1.025 140 K CA -0.010 56.293 56.287 0.027 0.000 1.115 140 K CB 1.031 33.537 32.500 0.010 0.000 0.858 140 K HN 0.174 nan 8.250 nan 0.000 0.525 141 L N 1.901 123.143 121.223 0.032 0.000 2.312 141 L HA 0.235 4.573 4.340 -0.002 0.000 0.281 141 L C 0.304 177.243 176.870 0.116 0.000 1.070 141 L CA -0.601 54.274 54.840 0.057 0.000 0.805 141 L CB 1.054 43.112 42.059 -0.001 0.000 1.174 141 L HN 0.069 nan 8.230 nan 0.000 0.434 142 E N 1.009 121.286 120.200 0.128 0.000 2.383 142 E HA -0.040 4.308 4.350 -0.002 0.000 0.264 142 E C -0.939 175.799 176.600 0.230 0.000 1.050 142 E CA -0.195 56.303 56.400 0.162 0.000 0.896 142 E CB 0.720 30.497 29.700 0.127 0.000 0.982 142 E HN 0.338 nan 8.360 nan 0.000 0.424 143 Y N 4.573 124.945 120.300 0.119 0.000 2.623 143 Y HA 0.066 4.614 4.550 -0.003 0.000 0.341 143 Y C -0.759 175.233 175.900 0.153 0.000 1.292 143 Y CA -0.249 57.938 58.100 0.144 0.000 1.840 143 Y CB -0.945 37.581 38.460 0.109 0.000 1.865 143 Y HN 0.469 nan 8.280 nan 0.000 0.440 144 N N 0.461 119.176 118.700 0.026 0.000 3.039 144 N HA 0.408 5.146 4.740 -0.002 0.000 0.257 144 N C -2.341 173.282 175.510 0.188 0.000 1.497 144 N CA -1.027 52.050 53.050 0.045 0.000 0.861 144 N CB 1.323 39.857 38.487 0.078 0.000 1.479 144 N HN 0.078 nan 8.380 nan 0.000 0.547 145 Y N -0.722 119.597 120.300 0.031 0.000 2.482 145 Y HA 0.451 5.000 4.550 -0.002 0.000 0.334 145 Y C -1.251 174.681 175.900 0.053 0.000 1.091 145 Y CA -0.755 57.399 58.100 0.090 0.000 1.027 145 Y CB 1.763 40.280 38.460 0.095 0.000 1.306 145 Y HN 0.562 nan 8.280 nan 0.000 0.446 146 N N 1.541 120.202 118.700 -0.065 0.000 2.476 146 N HA 0.335 5.073 4.740 -0.002 0.000 0.275 146 N C -0.895 174.461 175.510 -0.257 0.000 1.190 146 N CA -0.387 52.557 53.050 -0.178 0.000 0.977 146 N CB 1.504 39.793 38.487 -0.329 0.000 1.200 146 N HN 0.470 nan 8.380 nan 0.000 0.515 147 S N 0.118 115.645 115.700 -0.290 0.000 2.545 147 S HA 0.281 4.750 4.470 -0.002 0.000 0.275 147 S C -0.536 173.787 174.600 -0.461 0.000 1.299 147 S CA -0.279 57.800 58.200 -0.202 0.000 1.048 147 S CB 0.176 63.325 63.200 -0.085 0.000 0.938 147 S HN 0.449 nan 8.310 nan 0.000 0.496 148 H N 0.640 119.722 119.070 0.020 0.000 2.949 148 H HA 0.512 5.067 4.556 -0.002 0.000 0.356 148 H C -0.777 174.488 175.328 -0.106 0.000 1.212 148 H CA -1.002 55.029 56.048 -0.030 0.000 1.136 148 H CB 1.091 30.851 29.762 -0.003 0.000 1.869 148 H HN 0.388 nan 8.280 nan 0.000 0.556 149 N N 0.688 119.361 118.700 -0.045 0.000 2.407 149 N HA 0.257 4.996 4.740 -0.002 0.000 0.277 149 N C -1.214 173.981 175.510 -0.524 0.000 0.995 149 N CA -0.495 52.354 53.050 -0.335 0.000 0.903 149 N CB 2.334 40.431 38.487 -0.650 0.000 1.218 149 N HN 0.191 nan 8.380 nan 0.000 0.487 150 V N 3.879 123.465 119.914 -0.546 0.000 2.334 150 V HA 0.216 4.335 4.120 -0.002 0.000 0.267 150 V C -0.607 175.250 176.094 -0.396 0.000 1.040 150 V CA -0.564 61.364 62.300 -0.620 0.000 0.866 150 V CB -0.713 30.645 31.823 -0.775 0.000 1.019 150 V HN 0.450 nan 8.190 nan 0.000 0.468 151 Y N 5.328 125.642 120.300 0.023 0.000 2.486 151 Y HA 0.446 4.995 4.550 -0.002 0.000 0.348 151 Y C 0.495 176.399 175.900 0.005 0.000 1.000 151 Y CA -0.305 57.816 58.100 0.035 0.000 1.253 151 Y CB 0.320 38.813 38.460 0.055 0.000 1.140 151 Y HN 0.451 nan 8.280 nan 0.000 0.526 152 I N 3.991 124.549 120.570 -0.020 0.000 2.392 152 I HA 0.430 4.599 4.170 -0.002 0.000 0.295 152 I C 0.007 176.102 176.117 -0.037 0.000 0.985 152 I CA -0.501 60.745 61.300 -0.090 0.000 1.221 152 I CB 1.610 39.428 38.000 -0.304 0.000 1.366 152 I HN 0.579 nan 8.210 nan 0.000 0.467 153 T N 2.066 116.617 114.554 -0.005 0.000 2.906 153 T HA 0.776 5.124 4.350 -0.002 0.000 0.295 153 T C -0.444 174.236 174.700 -0.034 0.000 1.061 153 T CA -0.934 61.175 62.100 0.014 0.000 1.000 153 T CB 1.844 70.736 68.868 0.039 0.000 1.103 153 T HN 0.626 nan 8.240 nan 0.000 0.486 154 A N 1.040 123.848 122.820 -0.020 0.000 2.340 154 A HA 0.584 4.903 4.320 -0.002 0.000 0.268 154 A C -0.105 177.441 177.584 -0.063 0.000 1.100 154 A CA -0.437 51.562 52.037 -0.062 0.000 0.803 154 A CB 0.201 19.189 19.000 -0.019 0.000 1.043 154 A HN 0.854 nan 8.150 nan 0.000 0.488 155 D N 1.328 121.664 120.400 -0.107 0.000 2.434 155 D HA 0.258 4.897 4.640 -0.002 0.000 0.275 155 D C 0.726 176.986 176.300 -0.066 0.000 1.172 155 D CA -0.256 53.698 54.000 -0.076 0.000 0.916 155 D CB 0.395 41.133 40.800 -0.103 0.000 1.041 155 D HN 0.523 nan 8.370 nan 0.000 0.501 156 K N 0.582 120.962 120.400 -0.034 0.000 2.209 156 K HA -0.129 4.190 4.320 -0.002 0.000 0.204 156 K C 1.690 178.285 176.600 -0.009 0.000 1.048 156 K CA 1.037 57.314 56.287 -0.017 0.000 0.940 156 K CB 0.360 32.858 32.500 -0.004 0.000 0.729 156 K HN 0.438 nan 8.250 nan 0.000 0.451 157 Q N 0.548 120.344 119.800 -0.008 0.000 2.119 157 Q HA -0.089 4.250 4.340 -0.002 0.000 0.201 157 Q C 1.230 177.231 176.000 0.001 0.000 0.972 157 Q CA 1.170 56.973 55.803 0.000 0.000 0.847 157 Q CB 0.150 28.890 28.738 0.004 0.000 0.903 157 Q HN 0.219 nan 8.270 nan 0.000 0.433 158 K N 0.310 120.704 120.400 -0.009 0.000 2.387 158 K HA 0.048 4.367 4.320 -0.002 0.000 0.198 158 K C 0.041 176.639 176.600 -0.004 0.000 1.022 158 K CA -0.053 56.231 56.287 -0.005 0.000 1.128 158 K CB 0.321 32.812 32.500 -0.015 0.000 0.853 158 K HN 0.079 nan 8.250 nan 0.000 0.523 159 N N 0.389 119.085 118.700 -0.007 0.000 2.725 159 N HA -0.170 4.568 4.740 -0.002 0.000 0.249 159 N C -0.437 175.076 175.510 0.005 0.000 1.103 159 N CA 1.062 54.123 53.050 0.018 0.000 0.707 159 N CB -0.928 37.592 38.487 0.054 0.000 1.043 159 N HN 0.457 nan 8.380 nan 0.000 0.553 160 G N -1.146 107.563 108.800 -0.152 0.000 3.085 160 G HA2 0.736 4.695 3.960 -0.002 0.000 0.264 160 G HA3 0.736 4.695 3.960 -0.002 0.000 0.264 160 G C -0.502 174.013 174.900 -0.642 0.000 1.206 160 G CA -0.263 44.537 45.100 -0.501 0.000 0.809 160 G HN 0.593 nan 8.290 nan 0.000 0.592 161 I N -3.023 117.049 120.570 -0.830 0.000 3.145 161 I HA 0.845 5.014 4.170 -0.002 0.000 0.313 161 I C -1.002 174.914 176.117 -0.334 0.000 1.122 161 I CA -1.173 59.792 61.300 -0.560 0.000 0.987 161 I CB 2.571 40.160 38.000 -0.686 0.000 1.236 161 I HN 0.281 nan 8.210 nan 0.000 0.453 162 K N 1.874 122.157 120.400 -0.194 0.000 2.375 162 K HA 0.892 5.210 4.320 -0.002 0.000 0.249 162 K C -1.403 175.182 176.600 -0.026 0.000 0.942 162 K CA -1.010 55.206 56.287 -0.118 0.000 0.806 162 K CB 2.406 34.894 32.500 -0.020 0.000 1.227 162 K HN 0.876 nan 8.250 nan 0.000 0.430 163 A N 2.329 125.166 122.820 0.027 0.000 2.486 163 A HA 0.573 4.891 4.320 -0.002 0.000 0.300 163 A C -1.439 176.328 177.584 0.305 0.000 1.048 163 A CA -0.858 51.294 52.037 0.191 0.000 0.696 163 A CB 1.154 20.309 19.000 0.259 0.000 1.278 163 A HN 0.708 nan 8.150 nan 0.000 0.405 164 N N 1.206 120.151 118.700 0.408 0.000 2.352 164 N HA 0.760 5.499 4.740 -0.002 0.000 0.291 164 N C -1.499 174.345 175.510 0.555 0.000 1.040 164 N CA 0.047 53.332 53.050 0.390 0.000 0.864 164 N CB 2.094 40.745 38.487 0.274 0.000 1.440 164 N HN 0.696 nan 8.380 nan 0.000 0.483 165 F N -1.023 119.018 119.950 0.152 0.000 2.693 165 F HA 0.557 5.082 4.527 -0.003 0.000 0.309 165 F C -1.263 174.543 175.800 0.010 0.000 1.129 165 F CA -1.167 56.891 58.000 0.097 0.000 0.948 165 F CB 1.559 40.557 39.000 -0.004 0.000 1.315 165 F HN -0.079 nan 8.300 nan 0.000 0.447 166 K N 3.119 123.597 120.400 0.129 0.000 2.394 166 K HA 0.539 4.858 4.320 -0.002 0.000 0.260 166 K C -1.246 175.272 176.600 -0.137 0.000 0.967 166 K CA -0.732 55.536 56.287 -0.032 0.000 0.855 166 K CB 2.083 34.596 32.500 0.023 0.000 1.101 166 K HN 0.452 nan 8.250 nan 0.000 0.433 167 I N 3.341 123.701 120.570 -0.349 0.000 2.353 167 I HA 0.253 4.421 4.170 -0.002 0.000 0.293 167 I C 0.197 176.073 176.117 -0.402 0.000 0.992 167 I CA -0.574 60.321 61.300 -0.676 0.000 1.268 167 I CB 1.227 38.782 38.000 -0.742 0.000 1.387 167 I HN 0.464 nan 8.210 nan 0.000 0.478 168 R N 5.606 126.006 120.500 -0.167 0.000 2.239 168 R HA 0.345 4.684 4.340 -0.002 0.000 0.332 168 R C -0.682 175.508 176.300 -0.183 0.000 0.988 168 R CA -0.656 55.395 56.100 -0.081 0.000 0.859 168 R CB 0.917 31.246 30.300 0.049 0.000 1.148 168 R HN 0.465 nan 8.270 nan 0.000 0.482 169 H N 2.211 121.273 119.070 -0.012 0.000 2.552 169 H HA 0.171 4.725 4.556 -0.002 0.000 0.311 169 H C -0.123 175.214 175.328 0.015 0.000 1.071 169 H CA -0.626 55.413 56.048 -0.016 0.000 1.307 169 H CB 0.948 30.749 29.762 0.065 0.000 1.416 169 H HN 0.340 nan 8.280 nan 0.000 0.464 170 N N 3.750 122.526 118.700 0.126 0.000 2.475 170 N HA 0.092 4.831 4.740 -0.002 0.000 0.267 170 N C 0.438 176.006 175.510 0.098 0.000 1.169 170 N CA 0.026 53.129 53.050 0.088 0.000 0.947 170 N CB 1.010 39.537 38.487 0.065 0.000 1.061 170 N HN 0.467 nan 8.380 nan 0.000 0.466 171 I N 1.149 121.765 120.570 0.078 0.000 2.577 171 I HA 0.034 4.202 4.170 -0.002 0.000 0.300 171 I C 1.895 178.047 176.117 0.057 0.000 0.990 171 I CA -0.580 60.760 61.300 0.066 0.000 1.283 171 I CB 1.075 39.108 38.000 0.054 0.000 1.411 171 I HN 0.591 nan 8.210 nan 0.000 0.515 172 E N 2.621 122.853 120.200 0.055 0.000 2.219 172 E HA -0.279 4.070 4.350 -0.002 0.000 0.198 172 E C 0.646 177.270 176.600 0.040 0.000 0.998 172 E CA 1.631 58.061 56.400 0.050 0.000 0.818 172 E CB -0.281 29.448 29.700 0.048 0.000 0.741 172 E HN 0.798 nan 8.360 nan 0.000 0.477 173 D N -0.461 119.960 120.400 0.035 0.000 2.340 173 D HA 0.082 4.721 4.640 -0.002 0.000 0.220 173 D C 1.387 177.704 176.300 0.027 0.000 1.039 173 D CA 0.669 54.686 54.000 0.028 0.000 0.866 173 D CB 0.540 41.355 40.800 0.024 0.000 0.913 173 D HN 0.384 nan 8.370 nan 0.000 0.523 174 G N -0.690 108.129 108.800 0.032 0.000 2.195 174 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.224 174 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.224 174 G C 0.412 175.329 174.900 0.028 0.000 0.990 174 G CA 0.247 45.365 45.100 0.029 0.000 0.639 174 G HN 0.577 nan 8.290 nan 0.000 0.514 175 S N -1.187 114.532 115.700 0.031 0.000 2.652 175 S HA 0.719 5.188 4.470 -0.002 0.000 0.267 175 S C 0.276 174.900 174.600 0.040 0.000 1.201 175 S CA 0.293 58.511 58.200 0.031 0.000 0.996 175 S CB 1.371 64.589 63.200 0.029 0.000 1.054 175 S HN 0.904 nan 8.310 nan 0.000 0.561 176 V N 2.308 122.246 119.914 0.041 0.000 2.588 176 V HA 0.443 4.562 4.120 -0.002 0.000 0.304 176 V C -0.795 175.341 176.094 0.069 0.000 1.042 176 V CA -0.659 61.673 62.300 0.052 0.000 0.877 176 V CB 1.652 33.495 31.823 0.034 0.000 0.996 176 V HN 0.834 nan 8.190 nan 0.000 0.425 177 Q N 3.827 123.694 119.800 0.112 0.000 2.368 177 Q HA 0.513 4.852 4.340 -0.002 0.000 0.256 177 Q C -1.117 174.975 176.000 0.154 0.000 0.980 177 Q CA -0.266 55.630 55.803 0.155 0.000 0.887 177 Q CB 1.398 30.265 28.738 0.215 0.000 1.221 177 Q HN 0.677 nan 8.270 nan 0.000 0.458 178 L N 3.436 124.711 121.223 0.087 0.000 2.367 178 L HA 0.669 5.008 4.340 -0.002 0.000 0.275 178 L C -0.839 176.017 176.870 -0.024 0.000 1.129 178 L CA 0.332 55.180 54.840 0.013 0.000 0.839 178 L CB 1.017 43.071 42.059 -0.009 0.000 1.133 178 L HN 0.755 nan 8.230 nan 0.000 0.453 179 A N 4.780 127.516 122.820 -0.140 0.000 2.483 179 A HA 0.401 4.719 4.320 -0.002 0.000 0.308 179 A C -0.907 176.544 177.584 -0.221 0.000 1.291 179 A CA -0.743 51.071 52.037 -0.371 0.000 0.774 179 A CB -0.085 18.665 19.000 -0.417 0.000 1.134 179 A HN 0.693 nan 8.150 nan 0.000 0.471 180 D N 1.999 122.256 120.400 -0.238 0.000 2.348 180 D HA 0.259 4.898 4.640 -0.002 0.000 0.253 180 D C -0.581 175.592 176.300 -0.212 0.000 1.161 180 D CA 0.792 54.697 54.000 -0.158 0.000 0.876 180 D CB 0.731 41.449 40.800 -0.136 0.000 1.160 180 D HN 0.550 nan 8.370 nan 0.000 0.459 181 H N 1.177 119.955 119.070 -0.487 0.000 2.466 181 H HA 0.268 4.822 4.556 -0.002 0.000 0.338 181 H C -0.890 174.262 175.328 -0.293 0.000 1.091 181 H CA -0.504 55.200 56.048 -0.574 0.000 1.207 181 H CB 0.889 29.843 29.762 -1.347 0.000 1.466 181 H HN 0.310 nan 8.280 nan 0.000 0.493 182 Y N 2.386 122.582 120.300 -0.172 0.000 2.331 182 Y HA 0.364 4.913 4.550 -0.002 0.000 0.334 182 Y C -0.901 174.995 175.900 -0.007 0.000 0.960 182 Y CA -0.801 57.261 58.100 -0.063 0.000 1.130 182 Y CB 1.355 39.780 38.460 -0.059 0.000 1.164 182 Y HN 0.655 nan 8.280 nan 0.000 0.458 183 Q N 4.681 124.236 119.800 -0.410 0.000 2.394 183 Q HA 0.535 4.874 4.340 -0.002 0.000 0.273 183 Q C -1.795 173.952 176.000 -0.422 0.000 1.089 183 Q CA -0.824 54.818 55.803 -0.269 0.000 0.812 183 Q CB 1.945 30.734 28.738 0.084 0.000 1.353 183 Q HN 0.832 nan 8.270 nan 0.000 0.438 184 Q N 2.340 121.983 119.800 -0.262 0.000 2.274 184 Q HA 0.429 4.768 4.340 -0.002 0.000 0.268 184 Q C -1.687 174.265 176.000 -0.080 0.000 1.015 184 Q CA -0.657 55.020 55.803 -0.211 0.000 0.775 184 Q CB 1.983 30.599 28.738 -0.203 0.000 1.256 184 Q HN 0.562 nan 8.270 nan 0.000 0.442 185 N N 0.971 119.592 118.700 -0.131 0.000 2.314 185 N HA 0.541 5.280 4.740 -0.002 0.000 0.294 185 N C -1.467 173.980 175.510 -0.106 0.000 1.029 185 N CA -0.441 52.575 53.050 -0.057 0.000 0.845 185 N CB 2.004 40.412 38.487 -0.132 0.000 1.321 185 N HN 0.454 nan 8.380 nan 0.000 0.481 186 T N -1.384 113.253 114.554 0.139 0.000 2.886 186 T HA 0.582 4.930 4.350 -0.002 0.000 0.292 186 T C -3.046 171.865 174.700 0.352 0.000 1.012 186 T CA -2.059 60.149 62.100 0.179 0.000 0.982 186 T CB 2.295 71.223 68.868 0.101 0.000 1.018 186 T HN 0.153 nan 8.240 nan 0.000 0.451 187 P HA 0.327 nan 4.420 nan 0.000 0.271 187 P C 0.480 177.889 177.300 0.182 0.000 1.218 187 P CA -0.544 62.727 63.100 0.285 0.000 0.780 187 P CB 1.274 33.096 31.700 0.204 0.000 0.901 188 I N 0.733 121.392 120.570 0.149 0.000 2.480 188 I HA 0.022 4.191 4.170 -0.002 0.000 0.251 188 I C 1.696 177.858 176.117 0.075 0.000 1.124 188 I CA 0.814 62.175 61.300 0.101 0.000 1.444 188 I CB -0.563 37.486 38.000 0.081 0.000 1.098 188 I HN 0.429 nan 8.210 nan 0.000 0.428 189 G N 0.039 108.880 108.800 0.068 0.000 2.562 189 G HA2 0.060 4.018 3.960 -0.002 0.000 0.275 189 G HA3 0.060 4.018 3.960 -0.002 0.000 0.275 189 G C -0.031 174.897 174.900 0.047 0.000 1.196 189 G CA -0.258 44.871 45.100 0.048 0.000 0.908 189 G HN 0.115 nan 8.290 nan 0.000 0.524 190 D N -0.216 120.204 120.400 0.034 0.000 2.339 190 D HA 0.091 4.730 4.640 -0.002 0.000 0.217 190 D C 1.601 177.915 176.300 0.023 0.000 1.050 190 D CA 0.217 54.235 54.000 0.030 0.000 0.856 190 D CB 0.330 41.144 40.800 0.024 0.000 0.922 190 D HN 0.411 nan 8.370 nan 0.000 0.518 191 G N 1.754 110.564 108.800 0.018 0.000 2.606 191 G HA2 0.319 4.278 3.960 -0.002 0.000 0.252 191 G HA3 0.319 4.278 3.960 -0.002 0.000 0.252 191 G C -2.340 172.565 174.900 0.007 0.000 1.206 191 G CA -0.710 44.394 45.100 0.007 0.000 0.861 191 G HN -0.062 nan 8.290 nan 0.000 0.561 192 P HA 0.293 nan 4.420 nan 0.000 0.271 192 P C -0.060 177.231 177.300 -0.015 0.000 1.216 192 P CA -0.291 62.809 63.100 -0.001 0.000 0.771 192 P CB 1.189 32.884 31.700 -0.009 0.000 0.864 193 V N 0.867 120.783 119.914 0.003 0.000 3.019 193 V HA 0.526 4.645 4.120 -0.002 0.000 0.317 193 V C -0.446 175.655 176.094 0.012 0.000 1.094 193 V CA -1.230 61.058 62.300 -0.019 0.000 1.000 193 V CB 1.620 33.462 31.823 0.033 0.000 1.060 193 V HN 0.219 nan 8.190 nan 0.000 0.443 194 L N 3.083 124.297 121.223 -0.016 0.000 2.281 194 L HA 0.379 4.718 4.340 -0.002 0.000 0.285 194 L C -0.723 176.197 176.870 0.083 0.000 1.074 194 L CA -0.493 54.340 54.840 -0.012 0.000 0.817 194 L CB 1.068 43.065 42.059 -0.104 0.000 1.168 194 L HN 0.419 nan 8.230 nan 0.000 0.434 195 L N 6.361 127.616 121.223 0.055 0.000 2.259 195 L HA 0.406 4.744 4.340 -0.002 0.000 0.288 195 L C -1.673 175.246 176.870 0.081 0.000 1.051 195 L CA -1.527 53.343 54.840 0.051 0.000 0.824 195 L CB 0.269 42.344 42.059 0.028 0.000 1.206 195 L HN 0.383 nan 8.230 nan 0.000 0.429 196 P HA 0.229 nan 4.420 nan 0.000 0.276 196 P C -0.620 176.807 177.300 0.211 0.000 1.252 196 P CA -0.535 62.726 63.100 0.268 0.000 0.802 196 P CB 1.576 33.458 31.700 0.304 0.000 1.035 197 D N 0.311 120.815 120.400 0.173 0.000 2.387 197 D HA 0.167 4.806 4.640 -0.002 0.000 0.251 197 D C 0.138 176.499 176.300 0.102 0.000 1.141 197 D CA -0.152 53.875 54.000 0.046 0.000 0.987 197 D CB 0.140 40.887 40.800 -0.089 0.000 1.116 197 D HN 0.235 nan 8.370 nan 0.000 0.491 198 N N 1.717 120.471 118.700 0.089 0.000 2.411 198 N HA 0.047 4.786 4.740 -0.002 0.000 0.265 198 N C 0.030 175.652 175.510 0.187 0.000 1.266 198 N CA 0.473 53.598 53.050 0.126 0.000 0.889 198 N CB 0.046 38.591 38.487 0.097 0.000 1.069 198 N HN 0.445 nan 8.380 nan 0.000 0.476 199 H N -0.252 118.863 119.070 0.075 0.000 2.933 199 H HA 0.432 4.987 4.556 -0.002 0.000 0.310 199 H C -1.277 174.142 175.328 0.151 0.000 1.351 199 H CA -0.869 55.214 56.048 0.057 0.000 1.137 199 H CB 0.786 30.492 29.762 -0.093 0.000 1.853 199 H HN 0.477 nan 8.280 nan 0.000 0.539 200 Y N -0.420 119.825 120.300 -0.092 0.000 2.609 200 Y HA 0.682 5.231 4.550 -0.002 0.000 0.342 200 Y C -1.662 174.108 175.900 -0.217 0.000 1.058 200 Y CA -1.491 56.434 58.100 -0.292 0.000 1.055 200 Y CB 1.691 39.873 38.460 -0.464 0.000 1.292 200 Y HN 0.480 nan 8.280 nan 0.000 0.476 201 L N 2.894 124.042 121.223 -0.125 0.000 2.298 201 L HA 0.415 4.754 4.340 -0.002 0.000 0.284 201 L C -0.029 176.806 176.870 -0.058 0.000 1.013 201 L CA -0.868 53.879 54.840 -0.154 0.000 0.824 201 L CB 1.841 43.802 42.059 -0.163 0.000 1.221 201 L HN 0.822 nan 8.230 nan 0.000 0.418 202 S N 2.447 118.139 115.700 -0.013 0.000 2.405 202 S HA 0.295 4.764 4.470 -0.002 0.000 0.291 202 S C 0.199 174.812 174.600 0.022 0.000 1.137 202 S CA -0.578 57.661 58.200 0.066 0.000 1.061 202 S CB 0.102 63.361 63.200 0.099 0.000 1.001 202 S HN 0.654 nan 8.310 nan 0.000 0.507 203 T N 3.228 117.796 114.554 0.022 0.000 2.859 203 T HA 0.659 5.007 4.350 -0.002 0.000 0.281 203 T C -0.790 173.971 174.700 0.101 0.000 1.005 203 T CA -0.851 61.280 62.100 0.052 0.000 1.025 203 T CB 1.395 70.281 68.868 0.031 0.000 0.977 203 T HN 0.524 nan 8.240 nan 0.000 0.458 204 Q N 1.576 121.457 119.800 0.135 0.000 2.292 204 Q HA 0.603 4.941 4.340 -0.002 0.000 0.270 204 Q C -1.223 174.874 176.000 0.163 0.000 1.024 204 Q CA -0.410 55.488 55.803 0.159 0.000 0.768 204 Q CB 2.506 31.354 28.738 0.184 0.000 1.250 204 Q HN 0.827 nan 8.270 nan 0.000 0.447 205 S N 0.980 116.775 115.700 0.157 0.000 2.532 205 S HA 0.906 5.375 4.470 -0.002 0.000 0.299 205 S C -1.180 173.476 174.600 0.093 0.000 1.105 205 S CA -0.841 57.397 58.200 0.063 0.000 1.018 205 S CB 1.720 64.839 63.200 -0.135 0.000 1.021 205 S HN 0.599 nan 8.310 nan 0.000 0.483 206 A N 3.445 126.291 122.820 0.045 0.000 2.319 206 A HA 0.758 5.077 4.320 -0.002 0.000 0.310 206 A C -0.800 176.776 177.584 -0.014 0.000 1.152 206 A CA -0.679 51.385 52.037 0.044 0.000 0.783 206 A CB 0.468 19.513 19.000 0.076 0.000 1.184 206 A HN 0.798 nan 8.150 nan 0.000 0.474 207 L N 2.467 123.648 121.223 -0.070 0.000 2.309 207 L HA 0.754 5.093 4.340 -0.002 0.000 0.282 207 L C 0.468 177.306 176.870 -0.053 0.000 1.036 207 L CA -0.401 54.329 54.840 -0.183 0.000 0.806 207 L CB 1.764 43.466 42.059 -0.595 0.000 1.220 207 L HN 0.882 nan 8.230 nan 0.000 0.429 208 S N 1.391 117.153 115.700 0.104 0.000 2.705 208 S HA 0.694 5.163 4.470 -0.002 0.000 0.280 208 S C -1.249 173.478 174.600 0.211 0.000 1.174 208 S CA -1.165 57.162 58.200 0.211 0.000 0.823 208 S CB 2.571 65.832 63.200 0.102 0.000 1.162 208 S HN 0.369 nan 8.310 nan 0.000 0.487 209 K N 0.784 121.262 120.400 0.131 0.000 2.328 209 K HA 0.513 4.831 4.320 -0.002 0.000 0.246 209 K C -1.625 175.096 176.600 0.202 0.000 0.955 209 K CA -0.551 55.792 56.287 0.093 0.000 0.817 209 K CB 1.752 34.240 32.500 -0.020 0.000 1.208 209 K HN 0.788 nan 8.250 nan 0.000 0.432 210 D N 3.207 123.848 120.400 0.402 0.000 2.347 210 D HA 0.156 4.794 4.640 -0.002 0.000 0.235 210 D C -1.377 174.946 176.300 0.038 0.000 1.149 210 D CA -2.142 51.910 54.000 0.087 0.000 0.850 210 D CB 1.200 41.936 40.800 -0.106 0.000 1.061 210 D HN 0.095 nan 8.370 nan 0.000 0.487 211 P HA -0.129 nan 4.420 nan 0.000 0.221 211 P C 0.114 177.400 177.300 -0.023 0.000 1.145 211 P CA 0.975 64.079 63.100 0.008 0.000 0.795 211 P CB 0.327 32.030 31.700 0.006 0.000 0.775 212 N N -0.929 117.737 118.700 -0.056 0.000 2.280 212 N HA 0.025 4.764 4.740 -0.002 0.000 0.192 212 N C 0.236 175.680 175.510 -0.110 0.000 1.109 212 N CA -0.124 52.885 53.050 -0.069 0.000 0.855 212 N CB 0.065 38.515 38.487 -0.062 0.000 0.974 212 N HN 0.080 nan 8.380 nan 0.000 0.482 213 E N 1.109 121.198 120.200 -0.185 0.000 2.146 213 E HA 0.181 4.530 4.350 -0.002 0.000 0.282 213 E C 0.116 176.614 176.600 -0.170 0.000 0.989 213 E CA -0.082 56.142 56.400 -0.293 0.000 0.799 213 E CB 0.770 30.037 29.700 -0.721 0.000 1.088 213 E HN -0.007 nan 8.360 nan 0.000 0.397 214 K N 3.041 123.386 120.400 -0.091 0.000 2.356 214 K HA 0.194 4.513 4.320 -0.002 0.000 0.195 214 K C 0.261 176.877 176.600 0.026 0.000 1.037 214 K CA 0.067 56.344 56.287 -0.017 0.000 1.014 214 K CB 0.433 32.925 32.500 -0.014 0.000 0.815 214 K HN 0.315 nan 8.250 nan 0.000 0.507 215 R N 1.489 121.998 120.500 0.016 0.000 2.560 215 R HA 0.051 4.390 4.340 -0.002 0.000 0.270 215 R C -0.263 176.163 176.300 0.211 0.000 1.074 215 R CA -0.536 55.615 56.100 0.086 0.000 1.140 215 R CB 0.394 30.732 30.300 0.063 0.000 1.073 215 R HN -0.068 nan 8.270 nan 0.000 0.527 216 D N 2.223 122.775 120.400 0.254 0.000 2.382 216 D HA -0.008 4.631 4.640 -0.002 0.000 0.259 216 D C -0.414 176.177 176.300 0.484 0.000 1.224 216 D CA 0.616 54.844 54.000 0.380 0.000 0.894 216 D CB 0.274 41.302 40.800 0.380 0.000 1.127 216 D HN 0.502 nan 8.370 nan 0.000 0.487 217 H N 1.666 120.737 119.070 0.001 0.000 2.943 217 H HA 0.641 5.195 4.556 -0.002 0.000 0.323 217 H C -1.447 173.244 175.328 -1.062 0.000 1.296 217 H CA -1.219 54.557 56.048 -0.453 0.000 1.155 217 H CB 1.168 30.796 29.762 -0.223 0.000 1.882 217 H HN 0.404 nan 8.280 nan 0.000 0.553 218 M N 1.863 120.910 119.600 -0.922 0.000 2.284 218 M HA 0.389 4.868 4.480 -0.002 0.000 0.281 218 M C -2.225 174.018 176.300 -0.096 0.000 1.083 218 M CA -0.654 54.315 55.300 -0.552 0.000 0.965 218 M CB 1.983 34.264 32.600 -0.532 0.000 1.717 218 M HN 0.372 nan 8.290 nan 0.000 0.479 219 V N 5.206 125.115 119.914 -0.008 0.000 2.398 219 V HA 0.570 4.689 4.120 -0.002 0.000 0.286 219 V C -0.871 175.232 176.094 0.016 0.000 1.026 219 V CA -0.700 61.590 62.300 -0.017 0.000 0.868 219 V CB 1.485 33.313 31.823 0.009 0.000 0.982 219 V HN 0.755 nan 8.190 nan 0.000 0.443 220 L N 6.417 127.638 121.223 -0.004 0.000 2.341 220 L HA 0.765 5.103 4.340 -0.002 0.000 0.278 220 L C -1.101 175.730 176.870 -0.065 0.000 1.005 220 L CA -0.450 54.405 54.840 0.025 0.000 0.818 220 L CB 1.660 43.842 42.059 0.205 0.000 1.259 220 L HN 0.604 nan 8.230 nan 0.000 0.418 221 L N 4.527 125.704 121.223 -0.076 0.000 2.343 221 L HA 0.622 4.961 4.340 -0.002 0.000 0.278 221 L C -0.962 175.800 176.870 -0.179 0.000 0.996 221 L CA 0.087 54.835 54.840 -0.154 0.000 0.831 221 L CB 1.440 43.449 42.059 -0.084 0.000 1.232 221 L HN 0.816 nan 8.230 nan 0.000 0.413 222 E N 3.911 123.924 120.200 -0.312 0.000 2.248 222 E HA 0.517 4.866 4.350 -0.002 0.000 0.267 222 E C -1.816 174.521 176.600 -0.438 0.000 0.877 222 E CA -0.584 55.675 56.400 -0.236 0.000 0.759 222 E CB 1.432 31.064 29.700 -0.114 0.000 1.182 222 E HN 0.534 nan 8.360 nan 0.000 0.418 223 F N 3.040 123.004 119.950 0.023 0.000 2.460 223 F HA 0.410 4.936 4.527 -0.002 0.000 0.341 223 F C -0.702 175.109 175.800 0.018 0.000 1.130 223 F CA -0.779 57.241 58.000 0.032 0.000 0.962 223 F CB 1.734 40.754 39.000 0.033 0.000 1.171 223 F HN 0.126 nan 8.300 nan 0.000 0.436 224 V N 2.495 122.508 119.914 0.165 0.000 2.531 224 V HA 0.605 4.724 4.120 -0.002 0.000 0.301 224 V C -0.473 175.643 176.094 0.037 0.000 1.034 224 V CA -0.595 61.745 62.300 0.066 0.000 0.865 224 V CB 2.026 33.851 31.823 0.003 0.000 0.995 224 V HN 0.755 nan 8.190 nan 0.000 0.424 225 T N 3.503 118.043 114.554 -0.024 0.000 2.848 225 T HA 0.706 5.055 4.350 -0.002 0.000 0.285 225 T C 0.026 174.584 174.700 -0.235 0.000 0.995 225 T CA -0.340 61.703 62.100 -0.095 0.000 0.970 225 T CB 1.795 70.636 68.868 -0.045 0.000 0.976 225 T HN 0.945 nan 8.240 nan 0.000 0.441 226 A N 2.281 124.855 122.820 -0.409 0.000 2.354 226 A HA 0.883 5.201 4.320 -0.002 0.000 0.269 226 A C 0.290 177.595 177.584 -0.466 0.000 1.109 226 A CA -0.286 51.406 52.037 -0.575 0.000 0.800 226 A CB 0.107 18.391 19.000 -1.194 0.000 1.045 226 A HN 1.247 nan 8.150 nan 0.000 0.489 227 A N 0.190 122.658 122.820 -0.587 0.000 2.557 227 A HA 0.820 5.139 4.320 -0.002 0.000 0.292 227 A C 0.593 177.762 177.584 -0.693 0.000 1.139 227 A CA -0.031 51.635 52.037 -0.618 0.000 0.665 227 A CB 0.192 18.779 19.000 -0.688 0.000 1.285 227 A HN 2.601 nan 8.150 nan 0.000 0.433 228 G N -1.460 107.124 108.800 -0.360 0.000 2.201 228 G HA2 -0.082 3.876 3.960 -0.002 0.000 0.212 228 G HA3 -0.082 3.876 3.960 -0.002 0.000 0.212 228 G C -0.125 174.803 174.900 0.046 0.000 0.994 228 G CA 0.226 45.320 45.100 -0.011 0.000 0.644 228 G HN 1.086 nan 8.290 nan 0.000 0.508 229 I N 2.340 122.912 120.570 0.003 0.000 2.447 229 I HA 0.424 4.592 4.170 -0.002 0.000 0.287 229 I C 0.961 177.183 176.117 0.175 0.000 1.023 229 I CA -0.419 60.908 61.300 0.044 0.000 1.083 229 I CB 2.042 40.004 38.000 -0.064 0.000 1.245 229 I HN 0.253 nan 8.210 nan 0.000 0.434 230 T N 0.000 114.632 114.554 0.130 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.146 62.100 0.077 0.000 1.349 230 T CB 0.000 68.886 68.868 0.029 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658