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 2wtm_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAMYIDCDGI KLNAYLDMPK NNPEKCPLCI IIHGFTGHSE ERHIVAVQET DATA SEQUENCE LNEIGVATLR ADMYGHGKSD GKFEDHTLFK WLTNILAVVD YAKKLDFVTD DATA SEQUENCE IYMAGHSQGG LSVMLAAAME RDIIKALIPL SPAAMIPEIA RTGELLGLKF DATA SEQUENCE DPENIPDELD AWDGRKLKGN YVRVAQTIRV EDFVDKYTKP VLIVHGDQDE DATA SEQUENCE AVPYEASVAF SKQYKNCKLV TIPGDTHCYD HHLELVTEAV KEFMLEQIAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.919 174.900 0.032 0.000 0.946 -1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 0 A N 0.176 122.978 122.820 -0.029 0.000 2.303 0 A HA 0.971 5.291 4.320 -0.000 0.000 0.317 0 A C 0.150 177.559 177.584 -0.292 0.000 1.149 0 A CA 0.056 51.966 52.037 -0.211 0.000 0.822 0 A CB 0.931 19.788 19.000 -0.239 0.000 1.131 0 A HN 1.967 nan 8.150 nan 0.000 0.493 1 M N 0.114 119.450 119.600 -0.439 0.000 2.682 1 M HA 0.657 5.137 4.480 -0.000 0.000 0.272 1 M C -2.219 173.724 176.300 -0.594 0.000 1.232 1 M CA -0.671 54.379 55.300 -0.418 0.000 0.849 1 M CB 1.525 33.977 32.600 -0.246 0.000 1.695 1 M HN 0.454 nan 8.290 nan 0.000 0.481 2 Y N 1.272 121.467 120.300 -0.176 0.000 2.341 2 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 2 Y C -0.433 175.342 175.900 -0.210 0.000 1.014 2 Y CA -0.808 57.184 58.100 -0.180 0.000 1.111 2 Y CB 1.537 39.923 38.460 -0.123 0.000 1.194 2 Y HN 0.507 nan 8.280 nan 0.000 0.462 3 I N 3.259 123.788 120.570 -0.067 0.000 2.312 3 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 3 I C -0.280 175.816 176.117 -0.036 0.000 1.008 3 I CA -0.627 60.584 61.300 -0.148 0.000 1.226 3 I CB 1.010 38.850 38.000 -0.266 0.000 1.371 3 I HN 0.579 nan 8.210 nan 0.000 0.468 4 D N 5.364 125.758 120.400 -0.009 0.000 2.389 4 D HA 0.079 4.719 4.640 -0.000 0.000 0.247 4 D C -0.855 175.452 176.300 0.012 0.000 1.128 4 D CA 0.163 54.164 54.000 0.002 0.000 0.884 4 D CB 0.962 41.770 40.800 0.012 0.000 1.194 4 D HN 0.523 nan 8.370 nan 0.000 0.441 5 C N 5.391 124.700 119.300 0.016 0.000 2.814 5 C HA 0.312 4.772 4.460 -0.000 0.000 0.269 5 C C 0.019 175.035 174.990 0.043 0.000 1.090 5 C CA -0.452 58.587 59.018 0.036 0.000 1.492 5 C CB -1.710 26.059 27.740 0.049 0.000 1.825 5 C HN 0.828 nan 8.230 nan 0.000 0.442 6 D N 2.875 123.296 120.400 0.035 0.000 3.740 6 D HA -0.233 4.407 4.640 -0.000 0.000 0.147 6 D C 1.500 177.816 176.300 0.027 0.000 0.885 6 D CA 2.198 56.218 54.000 0.033 0.000 1.051 6 D CB -1.139 39.686 40.800 0.042 0.000 0.480 6 D HN 0.720 nan 8.370 nan 0.000 0.469 7 G N -0.097 108.725 108.800 0.036 0.000 2.956 7 G HA2 0.243 4.203 3.960 -0.000 0.000 0.207 7 G HA3 0.243 4.203 3.960 -0.000 0.000 0.207 7 G C 0.525 175.427 174.900 0.003 0.000 1.162 7 G CA 0.195 45.308 45.100 0.021 0.000 0.796 7 G HN 0.335 nan 8.290 nan 0.000 0.527 8 I N 0.827 121.404 120.570 0.011 0.000 2.418 8 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 8 I C -0.419 175.667 176.117 -0.052 0.000 1.008 8 I CA -0.932 60.356 61.300 -0.020 0.000 1.104 8 I CB 1.777 39.812 38.000 0.059 0.000 1.264 8 I HN -0.075 nan 8.210 nan 0.000 0.438 9 K N 6.776 127.102 120.400 -0.125 0.000 2.258 9 K HA 0.511 4.831 4.320 -0.000 0.000 0.284 9 K C -0.741 175.812 176.600 -0.078 0.000 1.051 9 K CA -0.485 55.712 56.287 -0.150 0.000 0.923 9 K CB 1.318 33.577 32.500 -0.403 0.000 1.046 9 K HN 0.435 nan 8.250 nan 0.000 0.474 10 L N 3.366 124.593 121.223 0.008 0.000 2.265 10 L HA 0.215 4.555 4.340 -0.000 0.000 0.289 10 L C 0.142 177.065 176.870 0.088 0.000 1.033 10 L CA -0.918 53.935 54.840 0.021 0.000 0.814 10 L CB 0.783 42.825 42.059 -0.029 0.000 1.203 10 L HN 0.574 nan 8.230 nan 0.000 0.423 11 N N 2.795 121.557 118.700 0.103 0.000 2.492 11 N HA 0.473 5.213 4.740 -0.000 0.000 0.262 11 N C -0.755 174.599 175.510 -0.260 0.000 1.202 11 N CA 0.222 53.229 53.050 -0.071 0.000 0.926 11 N CB 0.930 39.374 38.487 -0.072 0.000 1.078 11 N HN 0.747 nan 8.380 nan 0.000 0.454 12 A N 2.763 125.308 122.820 -0.458 0.000 2.587 12 A HA 0.582 4.902 4.320 -0.000 0.000 0.293 12 A C -1.939 175.312 177.584 -0.555 0.000 1.087 12 A CA -0.586 51.211 52.037 -0.400 0.000 0.692 12 A CB 0.861 19.718 19.000 -0.239 0.000 1.291 12 A HN 0.630 nan 8.150 nan 0.000 0.407 13 Y N 0.390 120.662 120.300 -0.047 0.000 2.331 13 Y HA 0.570 5.120 4.550 -0.000 0.000 0.334 13 Y C -0.313 175.589 175.900 0.004 0.000 0.960 13 Y CA -0.678 57.402 58.100 -0.033 0.000 1.130 13 Y CB 1.989 40.434 38.460 -0.025 0.000 1.164 13 Y HN 0.589 nan 8.280 nan 0.000 0.458 14 L N 4.960 126.265 121.223 0.137 0.000 2.272 14 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 14 L C -0.930 176.000 176.870 0.101 0.000 1.032 14 L CA -0.234 54.688 54.840 0.138 0.000 0.810 14 L CB 0.655 42.810 42.059 0.160 0.000 1.205 14 L HN 0.577 nan 8.230 nan 0.000 0.422 15 D N 6.374 126.823 120.400 0.082 0.000 2.502 15 D HA 0.387 5.027 4.640 -0.000 0.000 0.249 15 D C -0.528 175.771 176.300 -0.001 0.000 1.092 15 D CA -0.430 53.589 54.000 0.031 0.000 0.839 15 D CB 2.006 42.820 40.800 0.024 0.000 1.264 15 D HN 0.410 nan 8.370 nan 0.000 0.511 16 M N 1.580 121.149 119.600 -0.052 0.000 2.528 16 M HA 0.402 4.882 4.480 -0.000 0.000 0.318 16 M C -2.366 173.891 176.300 -0.072 0.000 1.195 16 M CA -2.337 52.898 55.300 -0.109 0.000 1.000 16 M CB 0.574 33.061 32.600 -0.188 0.000 1.615 16 M HN -0.076 nan 8.290 nan 0.000 0.469 17 P HA 0.185 nan 4.420 nan 0.000 0.269 17 P C 0.744 178.013 177.300 -0.052 0.000 1.215 17 P CA 0.212 63.285 63.100 -0.046 0.000 0.780 17 P CB 0.233 31.911 31.700 -0.036 0.000 0.898 18 K N 2.974 123.352 120.400 -0.037 0.000 2.077 18 K HA -0.246 4.074 4.320 -0.000 0.000 0.213 18 K C 1.258 177.836 176.600 -0.037 0.000 1.051 18 K CA 2.431 58.698 56.287 -0.034 0.000 0.929 18 K CB -1.865 30.620 32.500 -0.025 0.000 0.715 18 K HN 0.805 nan 8.250 nan 0.000 0.451 19 N N -0.512 118.167 118.700 -0.036 0.000 2.521 19 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 19 N C 0.523 176.007 175.510 -0.043 0.000 1.146 19 N CA 1.115 54.146 53.050 -0.032 0.000 0.893 19 N CB -1.224 37.248 38.487 -0.024 0.000 0.975 19 N HN 0.970 nan 8.380 nan 0.000 0.451 20 N N 1.129 119.791 118.700 -0.064 0.000 2.641 20 N HA -0.117 4.623 4.740 -0.000 0.000 0.267 20 N C -2.395 173.069 175.510 -0.077 0.000 1.087 20 N CA 0.661 53.658 53.050 -0.089 0.000 0.731 20 N CB -2.213 36.232 38.487 -0.071 0.000 0.886 20 N HN 0.452 nan 8.380 nan 0.000 0.547 21 P HA 0.270 nan 4.420 nan 0.000 0.274 21 P C 0.916 178.194 177.300 -0.036 0.000 1.231 21 P CA 0.569 63.645 63.100 -0.040 0.000 0.790 21 P CB 0.950 32.637 31.700 -0.020 0.000 0.951 22 E N 0.970 121.173 120.200 0.006 0.000 2.274 22 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 22 E C 0.413 177.078 176.600 0.109 0.000 0.996 22 E CA 0.774 57.199 56.400 0.042 0.000 0.840 22 E CB -0.340 29.382 29.700 0.037 0.000 0.772 22 E HN 0.414 nan 8.360 nan 0.000 0.491 23 K N -0.030 120.430 120.400 0.100 0.000 2.482 23 K HA 0.598 4.918 4.320 -0.000 0.000 0.251 23 K C -0.721 175.964 176.600 0.141 0.000 0.936 23 K CA -0.118 56.257 56.287 0.146 0.000 0.791 23 K CB 1.708 34.263 32.500 0.091 0.000 1.213 23 K HN 0.511 nan 8.250 nan 0.000 0.428 24 C N 0.010 119.445 119.300 0.225 0.000 3.312 24 C HA 0.623 5.083 4.460 -0.000 0.000 0.332 24 C C -3.009 172.119 174.990 0.229 0.000 1.340 24 C CA -2.065 57.062 59.018 0.182 0.000 1.265 24 C CB 1.347 29.167 27.740 0.132 0.000 1.563 24 C HN 0.466 nan 8.230 nan 0.000 0.471 25 P HA 0.536 nan 4.420 nan 0.000 0.274 25 P C -1.097 176.362 177.300 0.265 0.000 1.256 25 P CA -0.253 62.992 63.100 0.243 0.000 0.795 25 P CB 0.461 32.351 31.700 0.316 0.000 1.038 26 L N 1.182 122.571 121.223 0.276 0.000 2.436 26 L HA 0.550 4.890 4.340 -0.000 0.000 0.268 26 L C -1.561 175.469 176.870 0.267 0.000 0.974 26 L CA -0.606 54.386 54.840 0.252 0.000 0.826 26 L CB 1.557 43.733 42.059 0.194 0.000 1.291 26 L HN 0.413 nan 8.230 nan 0.000 0.406 27 C N 6.348 125.776 119.300 0.213 0.000 2.298 27 C HA 0.617 5.077 4.460 -0.000 0.000 0.323 27 C C 0.199 175.275 174.990 0.144 0.000 1.284 27 C CA -0.859 58.278 59.018 0.198 0.000 1.577 27 C CB -0.402 27.421 27.740 0.139 0.000 2.249 27 C HN 0.781 nan 8.230 nan 0.000 0.497 28 I N 6.940 127.587 120.570 0.128 0.000 2.441 28 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 28 I C 0.007 176.165 176.117 0.069 0.000 1.049 28 I CA 0.484 61.838 61.300 0.089 0.000 1.381 28 I CB 0.634 38.675 38.000 0.068 0.000 1.409 28 I HN 0.494 nan 8.210 nan 0.000 0.523 29 I N 7.112 127.715 120.570 0.055 0.000 2.447 29 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 29 I C -0.724 175.401 176.117 0.014 0.000 1.023 29 I CA -0.630 60.698 61.300 0.045 0.000 1.083 29 I CB 1.799 39.831 38.000 0.054 0.000 1.245 29 I HN 0.289 nan 8.210 nan 0.000 0.434 30 I N 5.718 126.278 120.570 -0.017 0.000 2.389 30 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 30 I C 0.200 176.264 176.117 -0.087 0.000 0.999 30 I CA -0.588 60.629 61.300 -0.139 0.000 1.129 30 I CB 1.008 38.897 38.000 -0.185 0.000 1.288 30 I HN 0.658 nan 8.210 nan 0.000 0.444 31 H N 4.183 123.260 119.070 0.010 0.000 2.430 31 H HA 0.695 5.251 4.556 -0.000 0.000 0.359 31 H C 0.570 176.060 175.328 0.270 0.000 1.672 31 H CA -0.449 55.666 56.048 0.112 0.000 1.445 31 H CB 0.253 30.043 29.762 0.047 0.000 1.642 31 H HN 0.607 nan 8.280 nan 0.000 0.593 32 G N -1.256 107.892 108.800 0.580 0.000 2.568 32 G HA2 0.296 4.256 3.960 -0.000 0.000 0.293 32 G HA3 0.296 4.256 3.960 -0.000 0.000 0.293 32 G C -1.187 174.152 174.900 0.732 0.000 1.347 32 G CA -1.024 44.425 45.100 0.580 0.000 1.039 32 G HN 0.670 nan 8.290 nan 0.000 0.523 33 F N 1.326 121.484 119.950 0.347 0.000 2.541 33 F HA 0.295 4.822 4.527 -0.000 0.000 0.378 33 F C 1.659 177.725 175.800 0.443 0.000 1.068 33 F CA 1.268 59.461 58.000 0.322 0.000 1.199 33 F CB 0.388 39.414 39.000 0.044 0.000 1.091 33 F HN 1.023 nan 8.300 nan 0.000 0.555 34 T N 1.344 116.202 114.554 0.506 0.000 7.013 34 T HA -0.197 4.153 4.350 -0.000 0.000 0.288 34 T C 0.533 175.412 174.700 0.299 0.000 2.146 34 T CA 0.638 62.826 62.100 0.147 0.000 3.498 34 T CB -2.428 66.389 68.868 -0.085 0.000 1.517 34 T HN 1.324 nan 8.240 nan 0.000 1.113 35 G N 0.785 109.868 108.800 0.472 0.000 2.525 35 G HA2 0.682 4.642 3.960 -0.000 0.000 0.287 35 G HA3 0.682 4.642 3.960 -0.000 0.000 0.287 35 G C -0.285 174.573 174.900 -0.071 0.000 1.350 35 G CA -0.146 45.095 45.100 0.236 0.000 1.039 35 G HN 1.638 nan 8.290 nan 0.000 0.513 36 H N -5.016 113.865 119.070 -0.316 0.000 2.917 36 H HA 0.474 5.029 4.556 -0.000 0.000 0.299 36 H C 0.501 175.709 175.328 -0.200 0.000 1.418 36 H CA -0.192 55.550 56.048 -0.511 0.000 1.138 36 H CB 0.741 30.373 29.762 -0.215 0.000 1.830 36 H HN 0.186 nan 8.280 nan 0.000 0.514 37 S N -0.743 114.998 115.700 0.068 0.000 2.481 37 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 37 S C 0.720 175.299 174.600 -0.036 0.000 0.996 37 S CA 1.145 59.409 58.200 0.106 0.000 0.942 37 S CB -0.170 63.229 63.200 0.332 0.000 0.768 37 S HN 0.629 nan 8.310 nan 0.000 0.520 38 E N 0.877 121.121 120.200 0.074 0.000 2.444 38 E HA 0.096 4.446 4.350 -0.000 0.000 0.191 38 E C -0.176 176.362 176.600 -0.103 0.000 1.041 38 E CA -0.077 56.304 56.400 -0.032 0.000 0.883 38 E CB 0.274 29.996 29.700 0.036 0.000 1.024 38 E HN 0.566 nan 8.360 nan 0.000 0.470 39 E N 1.350 121.321 120.200 -0.381 0.000 2.413 39 E HA -0.014 4.336 4.350 -0.000 0.000 0.263 39 E C 0.977 177.383 176.600 -0.323 0.000 1.015 39 E CA -0.142 56.006 56.400 -0.419 0.000 0.916 39 E CB 0.924 30.242 29.700 -0.637 0.000 0.947 39 E HN 0.110 nan 8.360 nan 0.000 0.440 40 R N 2.904 123.312 120.500 -0.153 0.000 2.133 40 R HA -0.259 4.081 4.340 -0.000 0.000 0.245 40 R C 2.222 178.470 176.300 -0.087 0.000 1.137 40 R CA 2.357 58.413 56.100 -0.073 0.000 0.947 40 R CB -0.363 29.949 30.300 0.021 0.000 0.865 40 R HN 0.740 nan 8.270 nan 0.000 0.437 41 H N -0.307 118.704 119.070 -0.099 0.000 2.423 41 H HA -0.058 4.498 4.556 -0.000 0.000 0.297 41 H C 2.117 177.407 175.328 -0.063 0.000 1.075 41 H CA 1.132 57.137 56.048 -0.071 0.000 1.342 41 H CB -0.290 29.398 29.762 -0.123 0.000 1.395 41 H HN 0.219 nan 8.280 nan 0.000 0.530 42 I N 1.430 121.679 120.570 -0.534 0.000 2.163 42 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 42 I C 2.771 178.798 176.117 -0.149 0.000 1.081 42 I CA 0.661 61.786 61.300 -0.291 0.000 1.353 42 I CB -0.953 36.857 38.000 -0.317 0.000 1.054 42 I HN 0.128 nan 8.210 nan 0.000 0.407 43 V N 1.501 121.316 119.914 -0.166 0.000 2.407 43 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 43 V C 2.858 178.911 176.094 -0.069 0.000 1.055 43 V CA 1.690 63.922 62.300 -0.112 0.000 1.049 43 V CB -1.117 30.634 31.823 -0.120 0.000 0.662 43 V HN 0.451 nan 8.190 nan 0.000 0.455 44 A N -0.148 122.641 122.820 -0.053 0.000 1.883 44 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 44 A C 2.402 179.976 177.584 -0.017 0.000 1.186 44 A CA 2.189 54.212 52.037 -0.023 0.000 0.624 44 A CB -0.702 18.299 19.000 0.001 0.000 0.822 44 A HN 0.339 nan 8.150 nan 0.000 0.444 45 V N 0.408 120.314 119.914 -0.014 0.000 2.295 45 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 45 V C 2.775 178.865 176.094 -0.007 0.000 1.049 45 V CA 2.213 64.510 62.300 -0.005 0.000 1.024 45 V CB -0.804 31.027 31.823 0.014 0.000 0.648 45 V HN 0.766 nan 8.190 nan 0.000 0.447 46 Q N 0.306 120.097 119.800 -0.015 0.000 2.077 46 Q HA -0.295 4.045 4.340 -0.000 0.000 0.206 46 Q C 2.180 178.172 176.000 -0.013 0.000 0.989 46 Q CA 2.428 58.225 55.803 -0.010 0.000 0.853 46 Q CB -0.162 28.562 28.738 -0.023 0.000 0.907 46 Q HN 0.749 nan 8.270 nan 0.000 0.418 47 E N -0.550 119.637 120.200 -0.023 0.000 2.072 47 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 47 E C 2.084 178.674 176.600 -0.016 0.000 0.985 47 E CA 1.592 57.978 56.400 -0.022 0.000 0.801 47 E CB -0.023 29.661 29.700 -0.026 0.000 0.750 47 E HN 0.415 nan 8.360 nan 0.000 0.452 48 T N 1.839 116.384 114.554 -0.014 0.000 2.665 48 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 48 T C 1.986 176.678 174.700 -0.014 0.000 1.035 48 T CA 1.033 63.126 62.100 -0.012 0.000 1.151 48 T CB -0.273 68.589 68.868 -0.010 0.000 0.862 48 T HN 0.081 nan 8.240 nan 0.000 0.438 49 L N 0.887 122.103 121.223 -0.012 0.000 2.017 49 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 49 L C 2.408 179.270 176.870 -0.013 0.000 1.073 49 L CA 1.556 56.386 54.840 -0.017 0.000 0.745 49 L CB -0.765 41.289 42.059 -0.009 0.000 0.894 49 L HN 0.360 nan 8.230 nan 0.000 0.432 50 N N -0.434 118.261 118.700 -0.008 0.000 2.149 50 N HA -0.253 4.487 4.740 -0.000 0.000 0.188 50 N C 1.787 177.288 175.510 -0.015 0.000 1.019 50 N CA 1.065 54.109 53.050 -0.010 0.000 0.857 50 N CB -0.105 38.375 38.487 -0.012 0.000 0.997 50 N HN 0.385 nan 8.380 nan 0.000 0.426 51 E N 1.392 121.583 120.200 -0.016 0.000 2.153 51 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 51 E C 1.686 178.277 176.600 -0.016 0.000 0.988 51 E CA 0.837 57.228 56.400 -0.015 0.000 0.811 51 E CB -0.001 29.691 29.700 -0.014 0.000 0.746 51 E HN 0.571 nan 8.360 nan 0.000 0.466 52 I N -4.034 116.524 120.570 -0.019 0.000 3.812 52 I HA 0.390 4.560 4.170 -0.000 0.000 0.320 52 I C 1.035 177.140 176.117 -0.020 0.000 1.276 52 I CA 0.529 61.816 61.300 -0.022 0.000 1.164 52 I CB 0.461 38.442 38.000 -0.032 0.000 1.009 52 I HN 0.156 nan 8.210 nan 0.000 0.431 53 G N 1.261 110.053 108.800 -0.014 0.000 2.134 53 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.209 53 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.209 53 G C -0.136 174.770 174.900 0.010 0.000 0.993 53 G CA -0.070 45.027 45.100 -0.005 0.000 0.669 53 G HN 0.268 nan 8.290 nan 0.000 0.519 54 V N 1.126 121.044 119.914 0.006 0.000 2.384 54 V HA 0.784 4.904 4.120 -0.000 0.000 0.287 54 V C 0.904 177.028 176.094 0.051 0.000 1.020 54 V CA -0.362 61.959 62.300 0.034 0.000 0.850 54 V CB 1.256 33.068 31.823 -0.018 0.000 0.987 54 V HN 1.073 nan 8.190 nan 0.000 0.436 55 A N 4.357 127.235 122.820 0.098 0.000 2.406 55 A HA 0.689 5.008 4.320 -0.000 0.000 0.243 55 A C 0.562 178.227 177.584 0.134 0.000 1.082 55 A CA 0.184 52.285 52.037 0.106 0.000 0.786 55 A CB 0.314 19.423 19.000 0.182 0.000 1.029 55 A HN 1.014 nan 8.150 nan 0.000 0.495 56 T N -1.188 113.437 114.554 0.118 0.000 2.900 56 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 56 T C -0.995 173.789 174.700 0.139 0.000 1.044 56 T CA -0.561 61.609 62.100 0.116 0.000 0.995 56 T CB 1.326 70.239 68.868 0.075 0.000 1.072 56 T HN 0.950 nan 8.240 nan 0.000 0.473 57 L N 2.199 123.504 121.223 0.136 0.000 2.427 57 L HA 0.529 4.869 4.340 -0.000 0.000 0.264 57 L C -0.342 176.593 176.870 0.108 0.000 0.989 57 L CA -0.608 54.313 54.840 0.134 0.000 0.865 57 L CB 1.037 43.187 42.059 0.151 0.000 1.209 57 L HN 0.684 nan 8.230 nan 0.000 0.430 58 R N 3.624 124.204 120.500 0.134 0.000 2.298 58 R HA 0.762 5.102 4.340 -0.000 0.000 0.310 58 R C -0.469 175.909 176.300 0.129 0.000 1.068 58 R CA -0.124 56.065 56.100 0.147 0.000 0.957 58 R CB 1.118 31.539 30.300 0.201 0.000 1.003 58 R HN 0.704 nan 8.270 nan 0.000 0.454 59 A N 3.125 125.986 122.820 0.069 0.000 2.343 59 A HA 0.302 4.622 4.320 -0.000 0.000 0.316 59 A C -1.070 176.546 177.584 0.053 0.000 1.104 59 A CA -0.961 51.079 52.037 0.005 0.000 0.768 59 A CB 1.116 20.078 19.000 -0.062 0.000 1.213 59 A HN 0.558 nan 8.150 nan 0.000 0.456 60 D N 3.195 123.641 120.400 0.077 0.000 2.312 60 D HA 0.324 4.964 4.640 -0.000 0.000 0.252 60 D C 0.515 176.834 176.300 0.030 0.000 1.150 60 D CA 0.227 54.333 54.000 0.176 0.000 0.870 60 D CB 0.767 41.627 40.800 0.101 0.000 1.153 60 D HN 0.383 nan 8.370 nan 0.000 0.457 61 M N 1.130 120.691 119.600 -0.065 0.000 2.159 61 M HA 0.111 4.591 4.480 -0.000 0.000 0.293 61 M C 0.358 176.621 176.300 -0.061 0.000 1.186 61 M CA -0.694 54.298 55.300 -0.512 0.000 1.073 61 M CB 0.031 31.420 32.600 -2.019 0.000 1.419 61 M HN 0.397 nan 8.290 nan 0.000 0.490 62 Y N 0.602 120.857 120.300 -0.075 0.000 2.944 62 Y HA 0.091 4.641 4.550 -0.000 0.000 0.340 62 Y C 1.255 177.411 175.900 0.428 0.000 1.275 62 Y CA 1.859 60.090 58.100 0.218 0.000 1.590 62 Y CB 0.100 38.756 38.460 0.328 0.000 1.218 62 Y HN 0.943 nan 8.280 nan 0.000 0.576 63 G N 3.140 112.009 108.800 0.115 0.000 2.148 63 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 63 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 63 G C -0.508 174.483 174.900 0.151 0.000 0.981 63 G CA 0.405 45.625 45.100 0.200 0.000 0.670 63 G HN 0.902 nan 8.290 nan 0.000 0.528 64 H N -1.315 117.838 119.070 0.139 0.000 2.821 64 H HA 0.599 5.155 4.556 -0.000 0.000 0.373 64 H C 0.970 176.307 175.328 0.015 0.000 1.165 64 H CA 0.722 56.843 56.048 0.121 0.000 1.154 64 H CB 1.435 31.335 29.762 0.230 0.000 1.765 64 H HN 1.158 nan 8.280 nan 0.000 0.549 65 G N 1.530 110.363 108.800 0.055 0.000 2.611 65 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.301 65 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.301 65 G C 0.276 175.170 174.900 -0.009 0.000 1.233 65 G CA 0.692 45.791 45.100 -0.002 0.000 0.993 65 G HN 0.643 nan 8.290 nan 0.000 0.553 66 K N 0.774 121.187 120.400 0.020 0.000 2.446 66 K HA 0.436 4.756 4.320 -0.000 0.000 0.203 66 K C 0.689 177.320 176.600 0.052 0.000 1.027 66 K CA 0.253 56.559 56.287 0.032 0.000 1.166 66 K CB 0.586 33.117 32.500 0.053 0.000 0.869 66 K HN 0.288 nan 8.250 nan 0.000 0.504 67 S N 1.170 116.886 115.700 0.026 0.000 2.652 67 S HA 0.134 4.604 4.470 -0.000 0.000 0.270 67 S C 0.075 174.619 174.600 -0.093 0.000 1.243 67 S CA -0.777 57.416 58.200 -0.011 0.000 0.999 67 S CB 0.835 64.034 63.200 -0.002 0.000 0.973 67 S HN 0.140 nan 8.310 nan 0.000 0.544 68 D N 0.603 120.904 120.400 -0.164 0.000 2.363 68 D HA 0.488 5.128 4.640 -0.000 0.000 0.240 68 D C 0.754 176.808 176.300 -0.409 0.000 1.236 68 D CA 1.028 54.889 54.000 -0.231 0.000 0.927 68 D CB 0.093 40.762 40.800 -0.220 0.000 1.150 68 D HN 0.818 nan 8.370 nan 0.000 0.458 69 G N 0.113 108.654 108.800 -0.432 0.000 2.712 69 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 69 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 69 G C -0.811 173.936 174.900 -0.255 0.000 1.321 69 G CA -0.734 43.976 45.100 -0.651 0.000 0.813 69 G HN 0.442 nan 8.290 nan 0.000 0.599 70 K N 0.292 120.694 120.400 0.002 0.000 2.130 70 K HA 0.478 4.798 4.320 -0.000 0.000 0.268 70 K C 1.110 177.879 176.600 0.282 0.000 0.983 70 K CA -0.613 55.756 56.287 0.137 0.000 0.893 70 K CB 1.346 33.938 32.500 0.154 0.000 1.066 70 K HN 0.455 nan 8.250 nan 0.000 0.450 71 F N 3.593 123.594 119.950 0.085 0.000 2.115 71 F HA -0.274 4.252 4.527 -0.000 0.000 0.300 71 F C 2.067 178.029 175.800 0.270 0.000 1.092 71 F CA 2.100 60.157 58.000 0.096 0.000 1.245 71 F CB 0.082 39.007 39.000 -0.124 0.000 0.995 71 F HN 0.728 nan 8.300 nan 0.000 0.481 72 E N -1.049 119.315 120.200 0.272 0.000 2.265 72 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 72 E C 0.928 177.564 176.600 0.060 0.000 0.996 72 E CA 1.512 58.006 56.400 0.156 0.000 0.832 72 E CB -0.547 29.271 29.700 0.197 0.000 0.756 72 E HN 0.438 nan 8.360 nan 0.000 0.491 73 D N 1.136 121.633 120.400 0.161 0.000 2.349 73 D HA -0.013 4.627 4.640 -0.000 0.000 0.214 73 D C 0.425 176.726 176.300 0.003 0.000 1.063 73 D CA 0.088 54.159 54.000 0.118 0.000 0.847 73 D CB -0.135 40.818 40.800 0.256 0.000 0.933 73 D HN 0.436 nan 8.370 nan 0.000 0.513 74 H N 0.687 119.742 119.070 -0.026 0.000 2.615 74 H HA 0.343 4.899 4.556 -0.000 0.000 0.363 74 H C -0.103 175.126 175.328 -0.166 0.000 1.148 74 H CA 0.200 56.186 56.048 -0.104 0.000 1.401 74 H CB 1.106 30.993 29.762 0.209 0.000 1.461 74 H HN -0.073 nan 8.280 nan 0.000 0.588 75 T N 0.242 114.615 114.554 -0.303 0.000 2.816 75 T HA 0.279 4.629 4.350 -0.000 0.000 0.299 75 T C 1.255 175.721 174.700 -0.390 0.000 1.230 75 T CA -0.983 60.809 62.100 -0.513 0.000 1.007 75 T CB 0.996 69.585 68.868 -0.464 0.000 1.289 75 T HN 0.514 nan 8.240 nan 0.000 0.508 76 L N -0.083 120.815 121.223 -0.542 0.000 2.141 76 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 76 L C 2.259 179.172 176.870 0.072 0.000 1.094 76 L CA 1.075 55.760 54.840 -0.258 0.000 0.763 76 L CB -0.533 41.322 42.059 -0.341 0.000 0.908 76 L HN 0.557 nan 8.230 nan 0.000 0.437 77 F N 0.811 120.674 119.950 -0.145 0.000 2.134 77 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 77 F C 2.463 178.261 175.800 -0.003 0.000 1.097 77 F CA 1.058 59.020 58.000 -0.064 0.000 1.264 77 F CB -0.799 38.152 39.000 -0.082 0.000 1.001 77 F HN 0.024 nan 8.300 nan 0.000 0.479 78 K N -1.230 119.274 120.400 0.174 0.000 2.032 78 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 78 K C 2.040 178.824 176.600 0.306 0.000 1.048 78 K CA 1.816 58.191 56.287 0.147 0.000 0.927 78 K CB -0.563 31.891 32.500 -0.077 0.000 0.712 78 K HN 0.178 nan 8.250 nan 0.000 0.441 79 W N 1.497 122.826 121.300 0.049 0.000 2.338 79 W HA -0.103 4.557 4.660 -0.000 0.000 0.304 79 W C 1.914 178.448 176.519 0.026 0.000 1.212 79 W CA 0.812 58.184 57.345 0.045 0.000 1.264 79 W CB -0.818 28.655 29.460 0.022 0.000 1.142 79 W HN 0.020 nan 8.180 nan 0.000 0.512 80 L N -0.859 120.516 121.223 0.254 0.000 2.056 80 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 80 L C 2.353 179.278 176.870 0.093 0.000 1.078 80 L CA 1.587 56.509 54.840 0.137 0.000 0.749 80 L CB -1.319 40.808 42.059 0.113 0.000 0.901 80 L HN -0.101 nan 8.230 nan 0.000 0.433 81 T N -0.187 114.426 114.554 0.098 0.000 2.665 81 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 81 T C 1.572 176.310 174.700 0.063 0.000 1.035 81 T CA 2.067 64.208 62.100 0.068 0.000 1.151 81 T CB -0.528 68.382 68.868 0.071 0.000 0.862 81 T HN 0.454 nan 8.240 nan 0.000 0.438 82 N N 0.649 119.395 118.700 0.076 0.000 2.069 82 N HA -0.052 4.688 4.740 -0.000 0.000 0.191 82 N C 1.892 177.401 175.510 -0.002 0.000 1.031 82 N CA 1.215 54.283 53.050 0.030 0.000 0.852 82 N CB -0.335 38.143 38.487 -0.015 0.000 1.018 82 N HN 0.327 nan 8.380 nan 0.000 0.423 83 I N 1.188 121.755 120.570 -0.004 0.000 2.315 83 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 83 I C 2.049 178.177 176.117 0.018 0.000 1.117 83 I CA 0.869 62.163 61.300 -0.009 0.000 1.404 83 I CB -0.259 37.738 38.000 -0.006 0.000 1.071 83 I HN 0.157 nan 8.210 nan 0.000 0.419 84 L N 0.608 121.849 121.223 0.030 0.000 2.079 84 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 84 L C 2.858 179.750 176.870 0.037 0.000 1.081 84 L CA 1.414 56.274 54.840 0.033 0.000 0.752 84 L CB -0.760 41.317 42.059 0.031 0.000 0.896 84 L HN 0.276 nan 8.230 nan 0.000 0.433 85 A N -0.523 122.320 122.820 0.038 0.000 1.930 85 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 85 A C 2.310 179.934 177.584 0.067 0.000 1.175 85 A CA 1.623 53.688 52.037 0.048 0.000 0.627 85 A CB -0.641 18.381 19.000 0.038 0.000 0.815 85 A HN 0.206 nan 8.150 nan 0.000 0.443 86 V N -0.513 119.429 119.914 0.047 0.000 2.379 86 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 86 V C 2.558 178.718 176.094 0.111 0.000 1.044 86 V CA 1.751 64.092 62.300 0.069 0.000 1.036 86 V CB -0.623 31.210 31.823 0.017 0.000 0.664 86 V HN 0.355 nan 8.190 nan 0.000 0.453 87 V N 0.400 120.353 119.914 0.066 0.000 2.392 87 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 87 V C 2.253 178.374 176.094 0.044 0.000 1.059 87 V CA 2.220 64.550 62.300 0.050 0.000 1.051 87 V CB -0.711 31.131 31.823 0.032 0.000 0.658 87 V HN 0.562 nan 8.190 nan 0.000 0.455 88 D N -1.319 119.114 120.400 0.055 0.000 2.178 88 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 88 D C 1.879 178.206 176.300 0.046 0.000 0.974 88 D CA 1.301 55.324 54.000 0.039 0.000 0.841 88 D CB -0.231 40.595 40.800 0.042 0.000 0.953 88 D HN 0.612 nan 8.370 nan 0.000 0.478 89 Y N 1.586 121.876 120.300 -0.017 0.000 2.163 89 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 89 Y C 2.261 178.138 175.900 -0.039 0.000 1.136 89 Y CA 1.755 59.844 58.100 -0.019 0.000 1.147 89 Y CB -0.372 38.084 38.460 -0.008 0.000 0.987 89 Y HN -0.061 nan 8.280 nan 0.000 0.509 90 A N 0.528 123.340 122.820 -0.014 0.000 1.933 90 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 90 A C 2.145 179.600 177.584 -0.215 0.000 1.175 90 A CA 1.940 53.904 52.037 -0.121 0.000 0.628 90 A CB -0.612 18.396 19.000 0.013 0.000 0.814 90 A HN 0.543 nan 8.150 nan 0.000 0.444 91 K N -0.368 119.946 120.400 -0.144 0.000 2.362 91 K HA -0.061 4.259 4.320 -0.000 0.000 0.200 91 K C 1.397 177.891 176.600 -0.177 0.000 1.046 91 K CA 1.165 57.370 56.287 -0.137 0.000 0.952 91 K CB -0.045 32.406 32.500 -0.081 0.000 0.753 91 K HN 0.423 nan 8.250 nan 0.000 0.466 92 K N 0.416 120.676 120.400 -0.233 0.000 2.404 92 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 92 K C -0.035 176.388 176.600 -0.296 0.000 1.023 92 K CA -0.005 56.140 56.287 -0.237 0.000 1.094 92 K CB 0.313 32.679 32.500 -0.223 0.000 0.841 92 K HN 0.048 nan 8.250 nan 0.000 0.523 93 L N 1.986 122.970 121.223 -0.399 0.000 2.313 93 L HA 0.033 4.373 4.340 -0.000 0.000 0.282 93 L C 0.756 177.376 176.870 -0.416 0.000 1.092 93 L CA -0.402 54.159 54.840 -0.465 0.000 0.831 93 L CB 0.811 42.437 42.059 -0.721 0.000 1.159 93 L HN 0.054 nan 8.230 nan 0.000 0.442 94 D N 2.711 122.978 120.400 -0.221 0.000 2.178 94 D HA -0.202 4.438 4.640 -0.000 0.000 0.201 94 D C 1.791 178.043 176.300 -0.080 0.000 0.980 94 D CA 1.424 55.356 54.000 -0.113 0.000 0.842 94 D CB 0.072 40.864 40.800 -0.014 0.000 0.948 94 D HN 0.631 nan 8.370 nan 0.000 0.472 95 F N 0.461 120.397 119.950 -0.023 0.000 2.407 95 F HA 0.064 4.591 4.527 -0.000 0.000 0.299 95 F C 0.812 176.611 175.800 -0.003 0.000 1.097 95 F CA -0.193 57.802 58.000 -0.008 0.000 1.422 95 F CB -0.922 38.077 39.000 -0.001 0.000 1.067 95 F HN -0.351 nan 8.300 nan 0.000 0.539 96 V N 2.787 122.372 119.914 -0.548 0.000 2.585 96 V HA 0.067 4.187 4.120 -0.000 0.000 0.296 96 V C 1.336 177.376 176.094 -0.091 0.000 1.035 96 V CA 0.516 62.631 62.300 -0.309 0.000 1.084 96 V CB 0.713 32.273 31.823 -0.437 0.000 0.953 96 V HN 0.621 nan 8.190 nan 0.000 0.483 97 T N 1.797 116.357 114.554 0.009 0.000 3.440 97 T HA 0.121 4.471 4.350 -0.000 0.000 0.209 97 T C 0.319 175.007 174.700 -0.020 0.000 0.906 97 T CA -0.045 62.061 62.100 0.010 0.000 1.757 97 T CB 0.070 68.969 68.868 0.052 0.000 1.568 97 T HN 0.575 nan 8.240 nan 0.000 0.454 98 D N 0.867 121.268 120.400 0.001 0.000 2.229 98 D HA 0.548 5.188 4.640 -0.000 0.000 0.249 98 D C -0.504 175.737 176.300 -0.098 0.000 1.027 98 D CA -0.365 53.578 54.000 -0.096 0.000 0.923 98 D CB 1.797 42.497 40.800 -0.167 0.000 1.174 98 D HN 0.421 nan 8.370 nan 0.000 0.443 99 I N 1.320 121.768 120.570 -0.205 0.000 2.441 99 I HA 0.295 4.465 4.170 -0.000 0.000 0.295 99 I C -0.720 175.257 176.117 -0.233 0.000 0.994 99 I CA -0.742 60.500 61.300 -0.097 0.000 1.144 99 I CB 1.011 38.983 38.000 -0.046 0.000 1.314 99 I HN 0.215 nan 8.210 nan 0.000 0.445 100 Y N 4.735 125.072 120.300 0.061 0.000 2.630 100 Y HA 0.686 5.236 4.550 -0.000 0.000 0.337 100 Y C -0.096 175.837 175.900 0.056 0.000 1.051 100 Y CA -0.915 57.229 58.100 0.075 0.000 1.121 100 Y CB 2.007 40.519 38.460 0.087 0.000 1.299 100 Y HN 0.326 nan 8.280 nan 0.000 0.498 101 M N 1.418 121.147 119.600 0.215 0.000 2.518 101 M HA 0.794 5.274 4.480 -0.000 0.000 0.300 101 M C -1.230 175.127 176.300 0.095 0.000 1.175 101 M CA -0.761 54.605 55.300 0.109 0.000 0.890 101 M CB 2.587 35.202 32.600 0.025 0.000 1.710 101 M HN 0.720 nan 8.290 nan 0.000 0.453 102 A N 1.253 124.114 122.820 0.069 0.000 2.572 102 A HA 1.013 5.333 4.320 -0.000 0.000 0.295 102 A C -0.904 176.712 177.584 0.052 0.000 1.072 102 A CA -0.546 51.525 52.037 0.057 0.000 0.691 102 A CB 2.047 21.088 19.000 0.067 0.000 1.291 102 A HN 0.957 nan 8.150 nan 0.000 0.404 103 G N 0.191 109.030 108.800 0.066 0.000 2.703 103 G HA2 0.531 4.491 3.960 -0.000 0.000 0.294 103 G HA3 0.531 4.491 3.960 -0.000 0.000 0.294 103 G C -1.742 173.249 174.900 0.153 0.000 1.451 103 G CA -0.484 44.671 45.100 0.091 0.000 0.869 103 G HN 0.949 nan 8.290 nan 0.000 0.516 104 H N 1.261 120.391 119.070 0.100 0.000 2.459 104 H HA 0.608 5.164 4.556 -0.000 0.000 0.332 104 H C 0.889 176.279 175.328 0.104 0.000 1.094 104 H CA 0.760 56.872 56.048 0.106 0.000 1.224 104 H CB 1.811 31.688 29.762 0.192 0.000 1.449 104 H HN 0.887 nan 8.280 nan 0.000 0.484 105 S N 2.737 118.157 115.700 -0.466 0.000 4.139 105 S HA -0.393 4.077 4.470 -0.000 0.000 0.603 105 S C 1.794 176.378 174.600 -0.026 0.000 1.897 105 S CA 1.954 59.996 58.200 -0.264 0.000 4.241 105 S CB -1.381 61.689 63.200 -0.216 0.000 0.221 105 S HN 0.916 nan 8.310 nan 0.000 0.488 106 Q N 0.953 120.791 119.800 0.065 0.000 2.181 106 Q HA -0.072 4.268 4.340 -0.000 0.000 0.205 106 Q C 2.093 178.194 176.000 0.168 0.000 0.980 106 Q CA 2.067 57.910 55.803 0.066 0.000 0.862 106 Q CB -1.027 27.724 28.738 0.021 0.000 0.905 106 Q HN 0.771 nan 8.270 nan 0.000 0.429 107 G N -0.637 108.312 108.800 0.248 0.000 2.443 107 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 107 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 107 G C 1.196 176.149 174.900 0.089 0.000 1.131 107 G CA 0.561 45.781 45.100 0.200 0.000 0.775 107 G HN 0.506 nan 8.290 nan 0.000 0.547 108 G N 0.922 109.751 108.800 0.049 0.000 2.394 108 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.214 108 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.214 108 G C 1.704 176.588 174.900 -0.025 0.000 1.176 108 G CA 0.914 46.018 45.100 0.006 0.000 0.786 108 G HN 0.374 nan 8.290 nan 0.000 0.533 109 L N 1.461 122.659 121.223 -0.041 0.000 2.013 109 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 109 L C 2.842 179.657 176.870 -0.092 0.000 1.073 109 L CA 2.621 57.403 54.840 -0.096 0.000 0.753 109 L CB -0.870 41.126 42.059 -0.106 0.000 0.890 109 L HN 0.175 nan 8.230 nan 0.000 0.432 110 S N -0.696 115.000 115.700 -0.006 0.000 2.359 110 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 110 S C 2.016 176.606 174.600 -0.017 0.000 1.035 110 S CA 1.702 59.919 58.200 0.029 0.000 1.018 110 S CB -0.797 62.528 63.200 0.208 0.000 0.876 110 S HN 0.589 nan 8.310 nan 0.000 0.448 111 V N 0.050 119.953 119.914 -0.018 0.000 2.515 111 V HA -0.133 3.986 4.120 -0.000 0.000 0.250 111 V C 1.938 177.980 176.094 -0.088 0.000 1.058 111 V CA 1.584 63.857 62.300 -0.045 0.000 1.064 111 V CB -1.008 30.795 31.823 -0.033 0.000 0.675 111 V HN 0.390 nan 8.190 nan 0.000 0.461 112 M N 0.157 119.707 119.600 -0.084 0.000 2.082 112 M HA -0.134 4.346 4.480 -0.000 0.000 0.258 112 M C 2.227 178.498 176.300 -0.049 0.000 1.069 112 M CA 2.364 57.626 55.300 -0.062 0.000 1.102 112 M CB -0.623 31.941 32.600 -0.060 0.000 1.336 112 M HN 0.350 nan 8.290 nan 0.000 0.404 113 L N -0.591 120.536 121.223 -0.160 0.000 2.027 113 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 113 L C 2.866 179.777 176.870 0.067 0.000 1.074 113 L CA 1.160 55.844 54.840 -0.260 0.000 0.745 113 L CB -1.039 40.659 42.059 -0.602 0.000 0.898 113 L HN 0.291 nan 8.230 nan 0.000 0.433 114 A N 0.206 123.034 122.820 0.013 0.000 1.898 114 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 114 A C 2.560 180.174 177.584 0.051 0.000 1.181 114 A CA 1.559 53.627 52.037 0.053 0.000 0.620 114 A CB -0.694 18.319 19.000 0.022 0.000 0.819 114 A HN 0.383 nan 8.150 nan 0.000 0.442 115 A N 0.036 122.836 122.820 -0.033 0.000 1.908 115 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 115 A C 2.496 180.131 177.584 0.084 0.000 1.181 115 A CA 2.299 54.257 52.037 -0.131 0.000 0.627 115 A CB -1.013 17.648 19.000 -0.565 0.000 0.818 115 A HN 1.069 nan 8.150 nan 0.000 0.445 116 A N -0.613 122.311 122.820 0.173 0.000 1.898 116 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 116 A C 2.221 179.934 177.584 0.214 0.000 1.181 116 A CA 1.781 54.004 52.037 0.310 0.000 0.620 116 A CB -0.533 18.686 19.000 0.366 0.000 0.819 116 A HN 0.536 nan 8.150 nan 0.000 0.442 117 M N -0.528 119.191 119.600 0.198 0.000 2.374 117 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 117 M C 0.461 176.818 176.300 0.095 0.000 1.067 117 M CA 0.935 56.312 55.300 0.127 0.000 1.103 117 M CB 0.007 32.695 32.600 0.146 0.000 1.402 117 M HN 0.216 nan 8.290 nan 0.000 0.444 118 E N 0.481 120.748 120.200 0.111 0.000 2.651 118 E HA 0.079 4.429 4.350 -0.000 0.000 0.213 118 E C 0.994 177.673 176.600 0.131 0.000 1.028 118 E CA -0.050 56.404 56.400 0.090 0.000 1.183 118 E CB 0.119 29.859 29.700 0.066 0.000 1.188 118 E HN 0.573 nan 8.360 nan 0.000 0.444 119 R N 0.606 121.204 120.500 0.163 0.000 2.189 119 R HA -0.088 4.252 4.340 -0.000 0.000 0.218 119 R C 1.026 177.384 176.300 0.096 0.000 1.074 119 R CA 1.296 57.531 56.100 0.226 0.000 0.991 119 R CB -0.244 30.179 30.300 0.206 0.000 0.883 119 R HN -0.054 nan 8.270 nan 0.000 0.457 120 D N 1.188 121.619 120.400 0.052 0.000 2.219 120 D HA -0.126 4.514 4.640 -0.000 0.000 0.205 120 D C 1.664 177.967 176.300 0.004 0.000 0.970 120 D CA 0.753 54.761 54.000 0.013 0.000 0.851 120 D CB 0.018 40.819 40.800 0.003 0.000 0.943 120 D HN 0.293 nan 8.370 nan 0.000 0.488 121 I N 0.203 120.786 120.570 0.022 0.000 3.445 121 I HA 0.089 4.259 4.170 -0.000 0.000 0.288 121 I C 0.748 176.854 176.117 -0.019 0.000 1.198 121 I CA -0.190 61.106 61.300 -0.006 0.000 1.417 121 I CB -0.107 37.894 38.000 0.002 0.000 1.205 121 I HN -0.085 nan 8.210 nan 0.000 0.448 122 I N 2.352 122.952 120.570 0.049 0.000 2.312 122 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 122 I C 1.474 177.637 176.117 0.076 0.000 1.031 122 I CA 0.145 61.476 61.300 0.051 0.000 1.293 122 I CB 1.159 39.226 38.000 0.111 0.000 1.403 122 I HN 0.172 nan 8.210 nan 0.000 0.484 123 K N 4.980 125.275 120.400 -0.175 0.000 2.167 123 K HA 0.230 4.550 4.320 -0.000 0.000 0.203 123 K C 0.538 177.179 176.600 0.068 0.000 1.052 123 K CA 0.778 56.948 56.287 -0.195 0.000 0.956 123 K CB 0.524 32.685 32.500 -0.566 0.000 0.735 123 K HN 0.787 nan 8.250 nan 0.000 0.451 124 A N 0.231 123.203 122.820 0.254 0.000 2.602 124 A HA 0.611 4.931 4.320 -0.000 0.000 0.290 124 A C -2.132 175.726 177.584 0.457 0.000 1.114 124 A CA -0.802 51.543 52.037 0.512 0.000 0.683 124 A CB 1.389 20.737 19.000 0.580 0.000 1.281 124 A HN 0.113 nan 8.150 nan 0.000 0.416 125 L N 0.260 121.695 121.223 0.354 0.000 2.464 125 L HA 0.782 5.122 4.340 -0.000 0.000 0.266 125 L C -1.706 175.169 176.870 0.008 0.000 0.965 125 L CA -0.146 54.732 54.840 0.063 0.000 0.833 125 L CB 1.667 43.571 42.059 -0.258 0.000 1.296 125 L HN 0.563 nan 8.230 nan 0.000 0.405 126 I N 6.139 126.702 120.570 -0.011 0.000 2.595 126 I HA 0.360 4.530 4.170 -0.000 0.000 0.275 126 I C -2.386 173.707 176.117 -0.040 0.000 1.092 126 I CA -1.454 59.801 61.300 -0.074 0.000 1.145 126 I CB 1.435 39.420 38.000 -0.025 0.000 1.276 126 I HN 0.440 nan 8.210 nan 0.000 0.497 127 P HA 0.302 nan 4.420 nan 0.000 0.287 127 P C -0.698 176.617 177.300 0.026 0.000 1.307 127 P CA -0.170 62.926 63.100 -0.005 0.000 0.777 127 P CB 0.734 32.433 31.700 -0.002 0.000 0.883 128 L N 2.821 124.085 121.223 0.067 0.000 2.255 128 L HA 0.236 4.576 4.340 -0.000 0.000 0.289 128 L C 0.427 177.320 176.870 0.038 0.000 1.046 128 L CA -0.447 54.482 54.840 0.150 0.000 0.816 128 L CB 0.235 42.477 42.059 0.305 0.000 1.197 128 L HN 0.413 nan 8.230 nan 0.000 0.427 129 S N 2.508 118.176 115.700 -0.052 0.000 3.447 129 S HA -0.105 4.365 4.470 -0.000 0.000 0.371 129 S C -2.122 172.334 174.600 -0.241 0.000 0.951 129 S CA -0.295 57.630 58.200 -0.458 0.000 1.269 129 S CB -1.525 61.337 63.200 -0.563 0.000 0.919 129 S HN 0.523 nan 8.310 nan 0.000 0.516 130 P HA 0.273 nan 4.420 nan 0.000 0.271 130 P C 0.014 177.332 177.300 0.031 0.000 1.216 130 P CA -0.070 63.021 63.100 -0.015 0.000 0.771 130 P CB 0.714 32.420 31.700 0.009 0.000 0.864 131 A N 3.458 126.273 122.820 -0.007 0.000 2.958 131 A HA 0.325 4.645 4.320 -0.000 0.000 0.247 131 A C 1.683 179.256 177.584 -0.019 0.000 1.679 131 A CA 0.201 52.240 52.037 0.002 0.000 1.345 131 A CB -1.250 17.728 19.000 -0.036 0.000 1.013 131 A HN 0.562 nan 8.150 nan 0.000 0.641 132 A N 0.264 123.078 122.820 -0.010 0.000 2.168 132 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 132 A C 1.704 179.297 177.584 0.015 0.000 1.152 132 A CA 0.864 52.825 52.037 -0.126 0.000 0.716 132 A CB -0.244 18.519 19.000 -0.395 0.000 0.794 132 A HN 0.564 nan 8.150 nan 0.000 0.465 133 M N -0.582 119.084 119.600 0.111 0.000 2.561 133 M HA 0.201 4.681 4.480 -0.000 0.000 0.238 133 M C 1.586 177.911 176.300 0.042 0.000 1.131 133 M CA 0.268 55.639 55.300 0.117 0.000 1.046 133 M CB -1.009 31.655 32.600 0.108 0.000 1.532 133 M HN 0.402 nan 8.290 nan 0.000 0.497 134 I N 1.319 121.889 120.570 0.000 0.000 2.151 134 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 134 I C -0.505 175.612 176.117 -0.000 0.000 1.080 134 I CA 1.972 63.266 61.300 -0.011 0.000 1.339 134 I CB -1.618 36.361 38.000 -0.035 0.000 1.039 134 I HN 0.180 nan 8.210 nan 0.000 0.409 135 P HA -0.192 nan 4.420 nan 0.000 0.216 135 P C 1.441 178.750 177.300 0.015 0.000 1.153 135 P CA 1.395 64.483 63.100 -0.019 0.000 0.848 135 P CB -0.039 31.639 31.700 -0.036 0.000 0.787 136 E N -0.288 119.932 120.200 0.033 0.000 2.077 136 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 136 E C 1.772 178.383 176.600 0.017 0.000 0.989 136 E CA 1.117 57.537 56.400 0.034 0.000 0.800 136 E CB -0.336 29.395 29.700 0.051 0.000 0.746 136 E HN -0.021 nan 8.360 nan 0.000 0.452 137 I N 1.355 121.935 120.570 0.016 0.000 2.394 137 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 137 I C 2.532 178.647 176.117 -0.002 0.000 1.136 137 I CA 1.139 62.436 61.300 -0.005 0.000 1.425 137 I CB -1.570 36.428 38.000 -0.005 0.000 1.079 137 I HN 0.175 nan 8.210 nan 0.000 0.425 138 A N 0.910 123.759 122.820 0.048 0.000 1.933 138 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 138 A C 2.436 180.076 177.584 0.094 0.000 1.175 138 A CA 1.206 53.318 52.037 0.125 0.000 0.628 138 A CB -0.552 18.528 19.000 0.134 0.000 0.814 138 A HN 0.325 nan 8.150 nan 0.000 0.444 139 R N -0.633 119.893 120.500 0.043 0.000 2.152 139 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 139 R C 2.127 178.427 176.300 0.001 0.000 1.117 139 R CA 1.674 57.792 56.100 0.029 0.000 0.981 139 R CB -0.461 29.851 30.300 0.020 0.000 0.870 139 R HN 0.752 nan 8.270 nan 0.000 0.451 140 T N -3.649 110.884 114.554 -0.034 0.000 3.065 140 T HA 0.167 4.517 4.350 -0.000 0.000 0.252 140 T C 1.149 175.751 174.700 -0.163 0.000 1.099 140 T CA 0.565 62.620 62.100 -0.075 0.000 1.063 140 T CB 0.809 69.633 68.868 -0.073 0.000 0.948 140 T HN 0.344 nan 8.240 nan 0.000 0.506 141 G N 0.830 109.472 108.800 -0.263 0.000 2.167 141 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.194 141 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.194 141 G C -0.394 173.822 174.900 -1.139 0.000 1.027 141 G CA 0.030 44.702 45.100 -0.714 0.000 0.717 141 G HN 0.904 nan 8.290 nan 0.000 0.501 142 E N -0.830 118.976 120.200 -0.657 0.000 2.367 142 E HA 0.771 5.121 4.350 -0.000 0.000 0.273 142 E C -1.566 175.044 176.600 0.018 0.000 0.903 142 E CA -1.269 54.883 56.400 -0.413 0.000 0.764 142 E CB 1.859 31.439 29.700 -0.201 0.000 1.252 142 E HN 0.614 nan 8.360 nan 0.000 0.446 143 L N 5.193 126.548 121.223 0.220 0.000 2.491 143 L HA 0.369 4.709 4.340 -0.000 0.000 0.267 143 L C -0.875 176.101 176.870 0.176 0.000 0.971 143 L CA -0.239 54.728 54.840 0.212 0.000 0.857 143 L CB 1.123 43.357 42.059 0.292 0.000 1.226 143 L HN 0.916 nan 8.230 nan 0.000 0.408 144 L N 6.401 127.660 121.223 0.059 0.000 3.739 144 L HA -0.284 4.056 4.340 -0.000 0.000 0.442 144 L C 1.238 178.195 176.870 0.144 0.000 1.241 144 L CA 0.890 55.775 54.840 0.075 0.000 0.819 144 L CB -1.947 40.149 42.059 0.061 0.000 1.679 144 L HN 1.164 nan 8.230 nan 0.000 0.889 145 G N -1.256 107.590 108.800 0.076 0.000 2.241 145 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 145 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 145 G C 0.253 175.174 174.900 0.036 0.000 0.998 145 G CA 0.210 45.336 45.100 0.043 0.000 0.621 145 G HN 0.292 nan 8.290 nan 0.000 0.519 146 L N 1.304 122.583 121.223 0.094 0.000 2.331 146 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 146 L C 0.565 177.493 176.870 0.097 0.000 1.106 146 L CA -0.222 54.684 54.840 0.109 0.000 0.824 146 L CB 0.997 43.167 42.059 0.185 0.000 1.142 146 L HN 0.051 nan 8.230 nan 0.000 0.443 147 K N 4.271 124.686 120.400 0.025 0.000 2.207 147 K HA 0.733 5.053 4.320 -0.000 0.000 0.255 147 K C -1.033 175.539 176.600 -0.047 0.000 0.941 147 K CA -0.510 55.686 56.287 -0.152 0.000 0.825 147 K CB 2.142 34.570 32.500 -0.121 0.000 1.119 147 K HN 0.377 nan 8.250 nan 0.000 0.430 148 F N -1.849 118.105 119.950 0.007 0.000 2.779 148 F HA 0.291 4.818 4.527 -0.000 0.000 0.316 148 F C -1.035 174.768 175.800 0.006 0.000 1.164 148 F CA -1.512 56.492 58.000 0.007 0.000 0.924 148 F CB 0.534 39.543 39.000 0.015 0.000 1.348 148 F HN 0.249 nan 8.300 nan 0.000 0.467 149 D N 2.798 123.355 120.400 0.262 0.000 2.325 149 D HA 0.307 4.947 4.640 -0.000 0.000 0.251 149 D C -1.660 174.808 176.300 0.280 0.000 1.196 149 D CA -2.501 51.593 54.000 0.157 0.000 0.866 149 D CB 1.500 42.370 40.800 0.116 0.000 1.101 149 D HN 0.321 nan 8.370 nan 0.000 0.476 150 P HA -0.041 nan 4.420 nan 0.000 0.233 150 P C 0.326 177.712 177.300 0.143 0.000 1.167 150 P CA 0.595 63.828 63.100 0.222 0.000 0.770 150 P CB 0.600 32.356 31.700 0.093 0.000 0.837 151 E N -0.463 119.795 120.200 0.097 0.000 2.481 151 E HA 0.139 4.489 4.350 -0.000 0.000 0.198 151 E C 0.107 176.741 176.600 0.057 0.000 1.027 151 E CA 0.127 56.564 56.400 0.063 0.000 0.900 151 E CB 0.110 29.834 29.700 0.041 0.000 0.993 151 E HN 0.313 nan 8.360 nan 0.000 0.482 152 N N 0.981 119.729 118.700 0.079 0.000 2.716 152 N HA 0.220 4.960 4.740 -0.000 0.000 0.245 152 N C -0.438 175.109 175.510 0.062 0.000 1.495 152 N CA -0.114 52.969 53.050 0.055 0.000 0.759 152 N CB 1.174 39.690 38.487 0.047 0.000 1.261 152 N HN 0.027 nan 8.380 nan 0.000 0.515 153 I N 1.894 122.483 120.570 0.032 0.000 2.648 153 I HA 0.071 4.241 4.170 -0.000 0.000 0.284 153 I C -1.566 174.495 176.117 -0.093 0.000 1.153 153 I CA -1.010 60.255 61.300 -0.058 0.000 1.426 153 I CB 0.233 38.168 38.000 -0.108 0.000 1.381 153 I HN 0.028 nan 8.210 nan 0.000 0.571 154 P HA 0.049 nan 4.420 nan 0.000 0.269 154 P C -0.073 177.172 177.300 -0.092 0.000 1.215 154 P CA -0.199 62.844 63.100 -0.095 0.000 0.780 154 P CB 0.594 32.234 31.700 -0.100 0.000 0.898 155 D N -0.084 120.287 120.400 -0.047 0.000 2.144 155 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 155 D C 0.474 176.757 176.300 -0.027 0.000 0.978 155 D CA 1.528 55.508 54.000 -0.034 0.000 0.833 155 D CB 0.361 41.153 40.800 -0.014 0.000 0.961 155 D HN 0.541 nan 8.370 nan 0.000 0.470 156 E N -0.504 119.685 120.200 -0.019 0.000 2.343 156 E HA 0.390 4.740 4.350 -0.000 0.000 0.278 156 E C -1.649 174.960 176.600 0.015 0.000 0.910 156 E CA -0.610 55.797 56.400 0.012 0.000 0.757 156 E CB 1.435 31.154 29.700 0.031 0.000 1.218 156 E HN -0.185 nan 8.360 nan 0.000 0.435 157 L N 3.106 124.369 121.223 0.066 0.000 2.322 157 L HA 0.459 4.799 4.340 -0.000 0.000 0.281 157 L C -1.056 175.883 176.870 0.115 0.000 1.014 157 L CA -0.527 54.363 54.840 0.083 0.000 0.815 157 L CB 1.801 43.967 42.059 0.179 0.000 1.247 157 L HN 0.433 nan 8.230 nan 0.000 0.421 158 D N 2.872 123.256 120.400 -0.025 0.000 2.471 158 D HA 0.814 5.454 4.640 -0.000 0.000 0.245 158 D C -0.502 175.644 176.300 -0.255 0.000 1.116 158 D CA 0.100 54.074 54.000 -0.044 0.000 0.853 158 D CB 1.897 42.680 40.800 -0.029 0.000 1.123 158 D HN 0.696 nan 8.370 nan 0.000 0.540 159 A N 1.321 123.915 122.820 -0.376 0.000 2.573 159 A HA 0.611 4.931 4.320 -0.000 0.000 0.310 159 A C -1.349 176.004 177.584 -0.385 0.000 1.142 159 A CA -0.848 50.740 52.037 -0.748 0.000 0.620 159 A CB 0.628 18.666 19.000 -1.604 0.000 1.382 159 A HN 0.431 nan 8.150 nan 0.000 0.545 160 W N -0.012 121.319 121.300 0.053 0.000 5.447 160 W HA -0.124 4.536 4.660 -0.000 0.000 0.421 160 W C -0.164 176.321 176.519 -0.057 0.000 1.665 160 W CA 1.202 58.563 57.345 0.026 0.000 0.941 160 W CB -2.209 27.290 29.460 0.064 0.000 2.889 160 W HN 1.118 nan 8.180 nan 0.000 1.320 161 D N -0.336 120.093 120.400 0.049 0.000 2.689 161 D HA 0.030 4.670 4.640 -0.000 0.000 0.237 161 D C 1.241 177.531 176.300 -0.016 0.000 1.148 161 D CA 3.225 57.232 54.000 0.012 0.000 0.656 161 D CB -1.126 39.688 40.800 0.022 0.000 1.050 161 D HN 1.064 nan 8.370 nan 0.000 0.426 162 G N -0.665 108.123 108.800 -0.021 0.000 2.137 162 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.237 162 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.237 162 G C 0.361 175.249 174.900 -0.019 0.000 1.002 162 G CA 0.259 45.344 45.100 -0.024 0.000 0.702 162 G HN 0.553 nan 8.290 nan 0.000 0.515 163 R N -0.416 120.086 120.500 0.003 0.000 2.674 163 R HA 0.739 5.079 4.340 -0.000 0.000 0.266 163 R C 0.137 176.552 176.300 0.192 0.000 1.016 163 R CA -0.557 55.548 56.100 0.008 0.000 1.062 163 R CB 1.040 31.203 30.300 -0.229 0.000 1.142 163 R HN 0.204 nan 8.270 nan 0.000 0.517 164 K N 1.046 121.617 120.400 0.285 0.000 2.375 164 K HA 0.509 4.829 4.320 -0.000 0.000 0.249 164 K C -1.540 175.328 176.600 0.446 0.000 0.942 164 K CA -0.936 55.535 56.287 0.307 0.000 0.806 164 K CB 2.038 34.651 32.500 0.189 0.000 1.227 164 K HN 0.122 nan 8.250 nan 0.000 0.430 165 L N 1.825 123.263 121.223 0.358 0.000 2.470 165 L HA 0.358 4.698 4.340 -0.000 0.000 0.268 165 L C -1.218 175.712 176.870 0.101 0.000 0.964 165 L CA -0.415 54.557 54.840 0.220 0.000 0.839 165 L CB 1.660 43.871 42.059 0.253 0.000 1.276 165 L HN 0.451 nan 8.230 nan 0.000 0.403 166 K N 2.797 123.216 120.400 0.032 0.000 2.295 166 K HA 0.323 4.643 4.320 -0.000 0.000 0.270 166 K C 1.069 177.649 176.600 -0.033 0.000 1.011 166 K CA 0.464 56.751 56.287 0.000 0.000 0.953 166 K CB 0.774 33.269 32.500 -0.009 0.000 0.956 166 K HN 0.880 nan 8.250 nan 0.000 0.477 167 G N 2.109 110.872 108.800 -0.061 0.000 2.625 167 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.214 167 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.214 167 G C 0.990 175.827 174.900 -0.104 0.000 1.132 167 G CA 0.252 45.283 45.100 -0.114 0.000 0.782 167 G HN 0.546 nan 8.290 nan 0.000 0.538 168 N N 0.069 118.714 118.700 -0.092 0.000 2.149 168 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 168 N C 1.618 177.015 175.510 -0.188 0.000 1.019 168 N CA 0.933 53.905 53.050 -0.130 0.000 0.857 168 N CB -0.513 37.901 38.487 -0.121 0.000 0.997 168 N HN 0.573 nan 8.380 nan 0.000 0.426 169 Y N 1.619 121.751 120.300 -0.281 0.000 2.114 169 Y HA -0.279 4.271 4.550 -0.000 0.000 0.282 169 Y C 2.153 177.875 175.900 -0.297 0.000 1.165 169 Y CA 1.604 59.489 58.100 -0.358 0.000 1.148 169 Y CB -0.261 37.957 38.460 -0.404 0.000 0.972 169 Y HN -0.148 nan 8.280 nan 0.000 0.504 170 V N 0.968 120.886 119.914 0.007 0.000 2.358 170 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 170 V C 2.331 178.351 176.094 -0.124 0.000 1.047 170 V CA 2.205 64.490 62.300 -0.026 0.000 1.035 170 V CB -0.707 31.065 31.823 -0.084 0.000 0.658 170 V HN 0.373 nan 8.190 nan 0.000 0.452 171 R N -0.169 120.240 120.500 -0.151 0.000 2.103 171 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 171 R C 2.233 178.385 176.300 -0.246 0.000 1.142 171 R CA 1.661 57.669 56.100 -0.154 0.000 0.960 171 R CB -0.705 29.515 30.300 -0.134 0.000 0.858 171 R HN 0.422 nan 8.270 nan 0.000 0.439 172 V N 0.867 120.532 119.914 -0.414 0.000 2.323 172 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 172 V C 2.484 178.237 176.094 -0.568 0.000 1.041 172 V CA 1.856 63.733 62.300 -0.705 0.000 1.025 172 V CB -0.707 30.514 31.823 -1.003 0.000 0.656 172 V HN 0.409 nan 8.190 nan 0.000 0.451 173 A N -0.769 121.751 122.820 -0.500 0.000 1.908 173 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 173 A C 2.143 179.621 177.584 -0.177 0.000 1.181 173 A CA 2.022 53.841 52.037 -0.362 0.000 0.627 173 A CB -0.582 18.226 19.000 -0.320 0.000 0.818 173 A HN 0.628 nan 8.150 nan 0.000 0.445 174 Q N -0.743 118.982 119.800 -0.124 0.000 2.297 174 Q HA -0.158 4.182 4.340 -0.000 0.000 0.208 174 Q C 2.131 178.114 176.000 -0.027 0.000 0.981 174 Q CA 1.802 57.578 55.803 -0.045 0.000 0.876 174 Q CB -0.438 28.290 28.738 -0.017 0.000 0.921 174 Q HN 0.927 nan 8.270 nan 0.000 0.446 175 T N -2.018 112.507 114.554 -0.048 0.000 3.055 175 T HA 0.059 4.409 4.350 -0.000 0.000 0.265 175 T C 0.816 175.568 174.700 0.087 0.000 1.111 175 T CA 0.062 62.181 62.100 0.033 0.000 1.118 175 T CB -0.028 68.886 68.868 0.077 0.000 0.909 175 T HN 0.034 nan 8.240 nan 0.000 0.501 176 I N 2.789 123.393 120.570 0.057 0.000 2.352 176 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 176 I C 0.028 176.216 176.117 0.118 0.000 1.036 176 I CA -0.898 60.467 61.300 0.109 0.000 1.336 176 I CB 0.776 38.771 38.000 -0.010 0.000 1.407 176 I HN -0.069 nan 8.210 nan 0.000 0.497 177 R N 6.535 127.170 120.500 0.226 0.000 2.565 177 R HA 0.185 4.525 4.340 -0.000 0.000 0.286 177 R C 0.896 177.373 176.300 0.294 0.000 1.256 177 R CA -0.384 55.837 56.100 0.202 0.000 1.238 177 R CB 0.244 30.639 30.300 0.159 0.000 1.153 177 R HN 0.508 nan 8.270 nan 0.000 0.553 178 V N 1.736 121.750 119.914 0.167 0.000 2.324 178 V HA -0.312 3.807 4.120 -0.000 0.000 0.250 178 V C 1.623 177.834 176.094 0.194 0.000 1.060 178 V CA 1.918 64.272 62.300 0.091 0.000 1.042 178 V CB -0.210 31.549 31.823 -0.107 0.000 0.650 178 V HN 0.505 nan 8.190 nan 0.000 0.450 179 E N 0.106 120.439 120.200 0.223 0.000 2.160 179 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 179 E C 1.874 178.553 176.600 0.131 0.000 0.991 179 E CA 1.344 57.863 56.400 0.199 0.000 0.810 179 E CB -0.384 29.415 29.700 0.165 0.000 0.742 179 E HN 0.619 nan 8.360 nan 0.000 0.466 180 D N -0.471 120.014 120.400 0.142 0.000 2.117 180 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 180 D C 1.573 177.871 176.300 -0.003 0.000 0.987 180 D CA 0.935 54.948 54.000 0.022 0.000 0.829 180 D CB -0.302 40.449 40.800 -0.082 0.000 0.961 180 D HN 0.231 nan 8.370 nan 0.000 0.460 181 F N 0.356 120.312 119.950 0.010 0.000 2.186 181 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 181 F C 2.495 178.321 175.800 0.043 0.000 1.090 181 F CA 0.279 58.296 58.000 0.029 0.000 1.307 181 F CB -0.524 38.480 39.000 0.007 0.000 1.019 181 F HN -0.166 nan 8.300 nan 0.000 0.489 182 V N 0.094 120.079 119.914 0.119 0.000 2.295 182 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 182 V C 1.903 177.989 176.094 -0.014 0.000 1.049 182 V CA 2.104 64.296 62.300 -0.180 0.000 1.024 182 V CB -0.521 31.044 31.823 -0.429 0.000 0.648 182 V HN 0.234 nan 8.190 nan 0.000 0.447 183 D N -0.262 120.153 120.400 0.025 0.000 2.178 183 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 183 D C 2.203 178.557 176.300 0.090 0.000 0.980 183 D CA 0.895 54.925 54.000 0.051 0.000 0.842 183 D CB -0.150 40.665 40.800 0.025 0.000 0.948 183 D HN 0.292 nan 8.370 nan 0.000 0.472 184 K N -0.395 120.069 120.400 0.107 0.000 2.296 184 K HA -0.058 4.262 4.320 -0.000 0.000 0.200 184 K C 0.340 177.051 176.600 0.184 0.000 1.048 184 K CA 0.034 56.384 56.287 0.104 0.000 0.966 184 K CB -0.138 32.391 32.500 0.050 0.000 0.754 184 K HN 0.260 nan 8.250 nan 0.000 0.466 185 Y N 1.938 122.347 120.300 0.182 0.000 2.504 185 Y HA 0.051 4.601 4.550 -0.000 0.000 0.339 185 Y C 0.794 176.831 175.900 0.229 0.000 0.974 185 Y CA -0.444 57.779 58.100 0.205 0.000 1.232 185 Y CB 0.678 39.298 38.460 0.268 0.000 1.108 185 Y HN 0.014 nan 8.280 nan 0.000 0.509 186 T N 0.648 115.083 114.554 -0.199 0.000 3.069 186 T HA 0.296 4.646 4.350 -0.000 0.000 0.252 186 T C 0.421 174.986 174.700 -0.223 0.000 1.053 186 T CA -0.252 61.785 62.100 -0.105 0.000 0.964 186 T CB -0.066 68.769 68.868 -0.055 0.000 1.005 186 T HN 0.393 nan 8.240 nan 0.000 0.532 187 K N 1.819 121.868 120.400 -0.584 0.000 2.117 187 K HA 0.396 4.716 4.320 -0.000 0.000 0.240 187 K C -2.801 173.763 176.600 -0.061 0.000 1.031 187 K CA -2.297 53.767 56.287 -0.371 0.000 0.909 187 K CB -0.003 32.214 32.500 -0.472 0.000 1.097 187 K HN 0.021 nan 8.250 nan 0.000 0.492 188 P HA 0.019 nan 4.420 nan 0.000 0.268 188 P C -1.163 176.372 177.300 0.391 0.000 1.204 188 P CA -0.012 63.244 63.100 0.260 0.000 0.768 188 P CB 0.603 32.470 31.700 0.278 0.000 0.842 189 V N 4.550 124.580 119.914 0.193 0.000 2.656 189 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 189 V C -0.367 175.526 176.094 -0.335 0.000 1.051 189 V CA -0.674 61.572 62.300 -0.091 0.000 0.893 189 V CB 1.950 33.493 31.823 -0.467 0.000 0.999 189 V HN 0.314 nan 8.190 nan 0.000 0.426 190 L N 6.091 126.905 121.223 -0.681 0.000 2.316 190 L HA 0.650 4.990 4.340 -0.000 0.000 0.280 190 L C -0.693 175.974 176.870 -0.339 0.000 1.006 190 L CA 0.192 54.599 54.840 -0.723 0.000 0.836 190 L CB 0.960 42.237 42.059 -1.303 0.000 1.221 190 L HN 0.556 nan 8.230 nan 0.000 0.418 191 I N 5.581 126.055 120.570 -0.160 0.000 2.353 191 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 191 I C -0.537 175.590 176.117 0.017 0.000 0.992 191 I CA -0.762 60.525 61.300 -0.022 0.000 1.268 191 I CB 1.656 39.706 38.000 0.084 0.000 1.387 191 I HN 0.287 nan 8.210 nan 0.000 0.478 192 V N 5.599 125.543 119.914 0.051 0.000 2.581 192 V HA 0.481 4.601 4.120 -0.000 0.000 0.303 192 V C -0.806 175.431 176.094 0.237 0.000 1.041 192 V CA -0.631 61.722 62.300 0.089 0.000 0.907 192 V CB 1.720 33.523 31.823 -0.033 0.000 0.994 192 V HN 0.721 nan 8.190 nan 0.000 0.442 193 H N 1.250 120.460 119.070 0.233 0.000 3.129 193 H HA 0.526 5.082 4.556 -0.000 0.000 0.342 193 H C 0.066 175.604 175.328 0.351 0.000 1.092 193 H CA -0.310 55.948 56.048 0.350 0.000 1.310 193 H CB 1.598 31.575 29.762 0.357 0.000 1.932 193 H HN 0.939 nan 8.280 nan 0.000 0.507 194 G N 1.606 110.732 108.800 0.543 0.000 2.380 194 G HA2 0.073 4.033 3.960 -0.000 0.000 0.262 194 G HA3 0.073 4.033 3.960 -0.000 0.000 0.262 194 G C 0.525 175.560 174.900 0.224 0.000 1.243 194 G CA -0.086 45.215 45.100 0.334 0.000 0.865 194 G HN 0.821 nan 8.290 nan 0.000 0.513 195 D N 0.824 121.164 120.400 -0.099 0.000 2.363 195 D HA -0.074 4.566 4.640 -0.000 0.000 0.226 195 D C 1.042 177.277 176.300 -0.107 0.000 1.020 195 D CA 0.545 54.296 54.000 -0.416 0.000 0.892 195 D CB 0.408 40.753 40.800 -0.759 0.000 0.900 195 D HN 0.297 nan 8.370 nan 0.000 0.531 196 Q N 0.614 120.430 119.800 0.028 0.000 2.206 196 Q HA 0.097 4.437 4.340 -0.000 0.000 0.265 196 Q C -0.486 175.574 176.000 0.100 0.000 0.866 196 Q CA -0.218 55.624 55.803 0.066 0.000 1.073 196 Q CB 0.422 29.212 28.738 0.087 0.000 1.165 196 Q HN 0.338 nan 8.270 nan 0.000 0.465 197 D N 2.364 122.861 120.400 0.162 0.000 2.382 197 D HA -0.059 4.581 4.640 -0.000 0.000 0.259 197 D C 1.122 177.492 176.300 0.116 0.000 1.224 197 D CA 0.247 54.361 54.000 0.190 0.000 0.894 197 D CB 1.004 42.034 40.800 0.384 0.000 1.127 197 D HN 0.188 nan 8.370 nan 0.000 0.487 198 E N 3.329 123.564 120.200 0.058 0.000 2.481 198 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 198 E C 0.665 177.243 176.600 -0.036 0.000 1.047 198 E CA 0.195 56.607 56.400 0.020 0.000 0.867 198 E CB 0.239 29.952 29.700 0.021 0.000 0.858 198 E HN 0.386 nan 8.360 nan 0.000 0.513 199 A N 1.211 123.952 122.820 -0.131 0.000 1.999 199 A HA 0.294 4.614 4.320 -0.000 0.000 0.200 199 A C 1.022 178.474 177.584 -0.220 0.000 1.363 199 A CA 0.691 52.555 52.037 -0.288 0.000 0.844 199 A CB 0.446 18.984 19.000 -0.770 0.000 0.954 199 A HN 0.225 nan 8.150 nan 0.000 0.481 200 V N -1.997 117.835 119.914 -0.136 0.000 2.686 200 V HA 0.618 4.738 4.120 -0.000 0.000 0.306 200 V C -3.300 172.915 176.094 0.201 0.000 1.065 200 V CA -2.641 59.682 62.300 0.037 0.000 0.894 200 V CB 2.065 33.915 31.823 0.045 0.000 1.004 200 V HN 0.185 nan 8.190 nan 0.000 0.424 201 P HA 0.058 nan 4.420 nan 0.000 0.271 201 P C 0.226 177.506 177.300 -0.032 0.000 1.233 201 P CA 0.218 63.366 63.100 0.081 0.000 0.764 201 P CB 0.683 32.403 31.700 0.033 0.000 0.825 202 Y N 4.440 124.594 120.300 -0.243 0.000 2.139 202 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 202 Y C 2.246 177.939 175.900 -0.345 0.000 1.179 202 Y CA 2.484 60.233 58.100 -0.586 0.000 1.161 202 Y CB -0.420 37.899 38.460 -0.234 0.000 0.970 202 Y HN 0.325 nan 8.280 nan 0.000 0.511 203 E N 0.399 120.434 120.200 -0.274 0.000 2.204 203 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 203 E C 2.126 178.563 176.600 -0.271 0.000 0.989 203 E CA 1.104 57.323 56.400 -0.301 0.000 0.824 203 E CB -0.502 29.136 29.700 -0.104 0.000 0.756 203 E HN 0.522 nan 8.360 nan 0.000 0.477 204 A N -0.308 122.402 122.820 -0.183 0.000 1.930 204 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 204 A C 2.395 179.966 177.584 -0.022 0.000 1.175 204 A CA 1.657 53.632 52.037 -0.103 0.000 0.627 204 A CB -0.562 18.476 19.000 0.063 0.000 0.815 204 A HN 0.267 nan 8.150 nan 0.000 0.443 205 S N -0.477 115.177 115.700 -0.077 0.000 2.383 205 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 205 S C 1.906 176.451 174.600 -0.092 0.000 1.026 205 S CA 1.223 59.437 58.200 0.022 0.000 0.981 205 S CB -0.374 62.844 63.200 0.031 0.000 0.818 205 S HN 0.364 nan 8.310 nan 0.000 0.472 206 V N 2.203 121.914 119.914 -0.337 0.000 2.282 206 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 206 V C 2.649 178.658 176.094 -0.141 0.000 1.057 206 V CA 1.926 64.071 62.300 -0.259 0.000 1.032 206 V CB -1.291 30.325 31.823 -0.344 0.000 0.645 206 V HN 0.547 nan 8.190 nan 0.000 0.447 207 A N -0.414 122.288 122.820 -0.197 0.000 1.858 207 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 207 A C 2.027 179.482 177.584 -0.215 0.000 1.190 207 A CA 1.898 53.788 52.037 -0.245 0.000 0.617 207 A CB -0.771 17.993 19.000 -0.393 0.000 0.827 207 A HN 0.448 nan 8.150 nan 0.000 0.443 208 F N 1.406 121.332 119.950 -0.041 0.000 2.171 208 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 208 F C 2.984 178.826 175.800 0.071 0.000 1.090 208 F CA 1.557 59.539 58.000 -0.030 0.000 1.293 208 F CB -0.618 38.375 39.000 -0.011 0.000 1.013 208 F HN 0.366 nan 8.300 nan 0.000 0.486 209 S N -0.041 115.817 115.700 0.262 0.000 2.400 209 S HA -0.210 4.260 4.470 -0.000 0.000 0.232 209 S C 1.833 176.547 174.600 0.190 0.000 1.025 209 S CA 1.163 59.515 58.200 0.253 0.000 0.993 209 S CB -0.519 62.763 63.200 0.137 0.000 0.808 209 S HN 0.445 nan 8.310 nan 0.000 0.478 210 K N 0.594 121.053 120.400 0.098 0.000 2.243 210 K HA 0.063 4.383 4.320 -0.000 0.000 0.201 210 K C 2.489 179.131 176.600 0.070 0.000 1.051 210 K CA 0.824 57.149 56.287 0.064 0.000 0.970 210 K CB -0.159 32.345 32.500 0.007 0.000 0.755 210 K HN 0.519 nan 8.250 nan 0.000 0.465 211 Q N 0.198 120.033 119.800 0.058 0.000 2.123 211 Q HA -0.065 4.275 4.340 -0.000 0.000 0.199 211 Q C -0.065 175.979 176.000 0.072 0.000 0.966 211 Q CA 0.788 56.608 55.803 0.028 0.000 0.845 211 Q CB 0.100 28.829 28.738 -0.014 0.000 0.907 211 Q HN 0.234 nan 8.270 nan 0.000 0.439 212 Y N 0.747 121.128 120.300 0.134 0.000 2.578 212 Y HA -0.150 4.400 4.550 -0.000 0.000 0.339 212 Y C 1.443 177.401 175.900 0.096 0.000 1.231 212 Y CA 0.023 58.203 58.100 0.133 0.000 1.461 212 Y CB 0.582 39.133 38.460 0.151 0.000 1.323 212 Y HN 0.024 nan 8.280 nan 0.000 0.590 213 K N 1.863 122.439 120.400 0.292 0.000 2.057 213 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 213 K C 0.154 176.840 176.600 0.143 0.000 1.049 213 K CA 1.719 58.104 56.287 0.164 0.000 0.931 213 K CB 0.013 32.582 32.500 0.115 0.000 0.714 213 K HN 0.563 nan 8.250 nan 0.000 0.440 214 N N -0.026 118.766 118.700 0.155 0.000 2.725 214 N HA 0.114 4.854 4.740 -0.000 0.000 0.248 214 N C -2.173 173.397 175.510 0.100 0.000 1.402 214 N CA -0.551 52.566 53.050 0.112 0.000 0.766 214 N CB 0.462 38.999 38.487 0.083 0.000 1.223 214 N HN 0.204 nan 8.380 nan 0.000 0.515 215 C N 2.719 122.086 119.300 0.111 0.000 2.441 215 C HA 0.616 5.075 4.460 -0.000 0.000 0.318 215 C C -0.370 174.659 174.990 0.066 0.000 1.222 215 C CA -0.813 58.239 59.018 0.057 0.000 1.474 215 C CB 0.367 28.169 27.740 0.103 0.000 2.125 215 C HN 0.621 nan 8.230 nan 0.000 0.479 216 K N 4.636 125.050 120.400 0.023 0.000 2.185 216 K HA 0.634 4.954 4.320 -0.000 0.000 0.269 216 K C -1.222 175.374 176.600 -0.006 0.000 0.987 216 K CA -0.570 55.732 56.287 0.025 0.000 0.865 216 K CB 1.176 33.703 32.500 0.045 0.000 1.090 216 K HN 0.692 nan 8.250 nan 0.000 0.450 217 L N 5.496 126.740 121.223 0.035 0.000 2.272 217 L HA 0.331 4.671 4.340 -0.000 0.000 0.289 217 L C -1.375 175.533 176.870 0.062 0.000 1.032 217 L CA -0.363 54.508 54.840 0.051 0.000 0.810 217 L CB 1.549 43.648 42.059 0.066 0.000 1.205 217 L HN 0.382 nan 8.230 nan 0.000 0.422 218 V N 4.728 124.677 119.914 0.059 0.000 2.347 218 V HA 0.405 4.525 4.120 -0.000 0.000 0.280 218 V C 0.270 176.442 176.094 0.130 0.000 1.021 218 V CA -0.419 61.921 62.300 0.067 0.000 0.847 218 V CB 1.316 33.150 31.823 0.018 0.000 0.990 218 V HN 0.857 nan 8.190 nan 0.000 0.444 219 T N 6.580 121.225 114.554 0.152 0.000 2.806 219 T HA 0.486 4.836 4.350 -0.000 0.000 0.290 219 T C -0.016 174.739 174.700 0.093 0.000 0.966 219 T CA -0.238 61.981 62.100 0.198 0.000 1.060 219 T CB 0.670 69.654 68.868 0.193 0.000 0.927 219 T HN 0.309 nan 8.240 nan 0.000 0.485 220 I N 5.527 126.160 120.570 0.105 0.000 2.291 220 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 220 I C -2.380 173.766 176.117 0.048 0.000 1.050 220 I CA -3.536 57.806 61.300 0.070 0.000 1.245 220 I CB 0.362 38.432 38.000 0.117 0.000 1.405 220 I HN 0.258 nan 8.210 nan 0.000 0.478 221 P HA 0.203 nan 4.420 nan 0.000 0.271 221 P C 0.991 178.337 177.300 0.076 0.000 1.226 221 P CA 0.475 63.570 63.100 -0.007 0.000 0.765 221 P CB 0.786 32.466 31.700 -0.033 0.000 0.835 222 G N 1.673 110.516 108.800 0.073 0.000 2.184 222 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 222 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 222 G C 0.187 175.258 174.900 0.285 0.000 0.975 222 G CA 0.016 45.209 45.100 0.154 0.000 0.642 222 G HN 0.560 nan 8.290 nan 0.000 0.536 223 D N 0.563 121.102 120.400 0.231 0.000 2.332 223 D HA 0.652 5.292 4.640 -0.000 0.000 0.252 223 D C 1.328 177.671 176.300 0.072 0.000 1.050 223 D CA 0.611 54.720 54.000 0.182 0.000 0.970 223 D CB 1.230 42.176 40.800 0.244 0.000 1.141 223 D HN 0.346 nan 8.370 nan 0.000 0.485 224 T N -1.187 113.314 114.554 -0.088 0.000 2.849 224 T HA 0.141 4.491 4.350 -0.000 0.000 0.276 224 T C 1.335 175.978 174.700 -0.094 0.000 0.971 224 T CA -0.066 61.984 62.100 -0.082 0.000 0.949 224 T CB 0.741 69.493 68.868 -0.192 0.000 1.093 224 T HN 0.415 nan 8.240 nan 0.000 0.545 225 H N -0.487 118.470 119.070 -0.189 0.000 2.352 225 H HA -0.005 4.551 4.556 -0.000 0.000 0.299 225 H C 1.443 176.429 175.328 -0.570 0.000 1.097 225 H CA 1.600 57.489 56.048 -0.265 0.000 1.311 225 H CB -0.694 28.985 29.762 -0.138 0.000 1.377 225 H HN 0.605 nan 8.280 nan 0.000 0.504 226 C N 0.294 119.203 119.300 -0.652 0.000 2.778 226 C HA 0.174 4.634 4.460 -0.000 0.000 0.294 226 C C -0.710 173.865 174.990 -0.691 0.000 1.331 226 C CA -0.324 58.095 59.018 -0.998 0.000 1.741 226 C CB -2.057 25.255 27.740 -0.714 0.000 2.106 226 C HN 0.688 nan 8.230 nan 0.000 0.603 227 Y N -0.043 120.150 120.300 -0.179 0.000 3.178 227 Y HA -0.209 4.341 4.550 -0.000 0.000 0.200 227 Y C 0.841 176.655 175.900 -0.144 0.000 1.427 227 Y CA 0.277 58.302 58.100 -0.125 0.000 1.250 227 Y CB -2.754 35.666 38.460 -0.066 0.000 1.421 227 Y HN 0.360 nan 8.280 nan 0.000 0.506 228 D N -0.493 119.807 120.400 -0.167 0.000 2.144 228 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 228 D C 1.647 177.897 176.300 -0.083 0.000 0.978 228 D CA 2.147 56.054 54.000 -0.155 0.000 0.833 228 D CB -0.096 40.570 40.800 -0.224 0.000 0.961 228 D HN 0.840 nan 8.370 nan 0.000 0.470 229 H N -1.724 117.329 119.070 -0.029 0.000 2.451 229 H HA 0.157 4.713 4.556 -0.000 0.000 0.294 229 H C 0.542 175.582 175.328 -0.480 0.000 1.028 229 H CA 0.525 56.440 56.048 -0.222 0.000 1.349 229 H CB 0.563 30.217 29.762 -0.179 0.000 1.444 229 H HN 0.097 nan 8.280 nan 0.000 0.538 230 H N 0.327 119.496 119.070 0.164 0.000 2.825 230 H HA 0.046 4.602 4.556 -0.000 0.000 0.226 230 H C 0.708 176.065 175.328 0.048 0.000 1.414 230 H CA -0.198 55.910 56.048 0.099 0.000 1.198 230 H CB 0.764 30.582 29.762 0.094 0.000 2.013 230 H HN 0.172 nan 8.280 nan 0.000 0.530 231 L N 2.049 123.347 121.223 0.125 0.000 2.127 231 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 231 L C 2.538 179.420 176.870 0.020 0.000 1.089 231 L CA 1.958 56.839 54.840 0.068 0.000 0.757 231 L CB -0.127 41.984 42.059 0.088 0.000 0.899 231 L HN 0.412 nan 8.230 nan 0.000 0.434 232 E N -0.245 119.990 120.200 0.058 0.000 2.209 232 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 232 E C 2.078 178.690 176.600 0.021 0.000 0.993 232 E CA 1.722 58.146 56.400 0.041 0.000 0.819 232 E CB -0.886 28.852 29.700 0.063 0.000 0.745 232 E HN 0.623 nan 8.360 nan 0.000 0.477 233 L N 0.691 121.934 121.223 0.033 0.000 2.156 233 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 233 L C 2.697 179.528 176.870 -0.065 0.000 1.095 233 L CA 0.632 55.464 54.840 -0.012 0.000 0.770 233 L CB -0.242 41.806 42.059 -0.019 0.000 0.914 233 L HN -0.002 nan 8.230 nan 0.000 0.439 234 V N -0.068 119.766 119.914 -0.133 0.000 2.270 234 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 234 V C 2.752 178.770 176.094 -0.126 0.000 1.043 234 V CA 2.419 64.580 62.300 -0.232 0.000 1.014 234 V CB -1.047 30.460 31.823 -0.526 0.000 0.645 234 V HN 0.646 nan 8.190 nan 0.000 0.447 235 T N -2.358 112.148 114.554 -0.081 0.000 2.867 235 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 235 T C 1.729 176.416 174.700 -0.021 0.000 1.057 235 T CA 1.215 63.291 62.100 -0.041 0.000 1.136 235 T CB -0.310 68.545 68.868 -0.022 0.000 0.874 235 T HN 0.364 nan 8.240 nan 0.000 0.466 236 E N 1.623 121.813 120.200 -0.018 0.000 2.153 236 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 236 E C 2.504 179.107 176.600 0.005 0.000 0.988 236 E CA 1.236 57.634 56.400 -0.004 0.000 0.811 236 E CB -0.603 29.096 29.700 -0.001 0.000 0.746 236 E HN 0.720 nan 8.360 nan 0.000 0.466 237 A N 0.617 123.431 122.820 -0.009 0.000 1.897 237 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 237 A C 2.579 180.189 177.584 0.043 0.000 1.181 237 A CA 1.037 53.078 52.037 0.008 0.000 0.620 237 A CB -0.503 18.482 19.000 -0.025 0.000 0.821 237 A HN 0.127 nan 8.150 nan 0.000 0.443 238 V N 0.545 120.469 119.914 0.018 0.000 2.343 238 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 238 V C 2.558 178.703 176.094 0.086 0.000 1.051 238 V CA 2.407 64.742 62.300 0.057 0.000 1.036 238 V CB -0.637 31.194 31.823 0.014 0.000 0.654 238 V HN 0.682 nan 8.190 nan 0.000 0.451 239 K N 0.083 120.507 120.400 0.039 0.000 2.032 239 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 239 K C 2.138 178.756 176.600 0.030 0.000 1.048 239 K CA 2.082 58.382 56.287 0.021 0.000 0.927 239 K CB -0.157 32.347 32.500 0.007 0.000 0.712 239 K HN 0.561 nan 8.250 nan 0.000 0.441 240 E N -0.470 119.761 120.200 0.051 0.000 2.106 240 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 240 E C 1.826 178.470 176.600 0.073 0.000 0.984 240 E CA 1.125 57.556 56.400 0.051 0.000 0.806 240 E CB -0.160 29.574 29.700 0.057 0.000 0.750 240 E HN 0.331 nan 8.360 nan 0.000 0.458 241 F N 0.892 120.827 119.950 -0.024 0.000 2.146 241 F HA -0.169 4.358 4.527 0.000 0.000 0.298 241 F C 2.092 177.868 175.800 -0.039 0.000 1.096 241 F CA 1.134 59.121 58.000 -0.020 0.000 1.275 241 F CB 0.066 39.058 39.000 -0.014 0.000 1.008 241 F HN -0.058 nan 8.300 nan 0.000 0.480 242 M N 0.036 119.596 119.600 -0.066 0.000 2.200 242 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 242 M C 2.330 178.501 176.300 -0.215 0.000 1.066 242 M CA 1.275 56.435 55.300 -0.232 0.000 1.127 242 M CB -1.251 31.263 32.600 -0.144 0.000 1.379 242 M HN 0.274 nan 8.290 nan 0.000 0.420 243 L N -0.277 120.874 121.223 -0.120 0.000 2.042 243 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 243 L C 2.261 179.068 176.870 -0.106 0.000 1.076 243 L CA 1.322 56.108 54.840 -0.090 0.000 0.749 243 L CB -0.539 41.492 42.059 -0.048 0.000 0.893 243 L HN 0.336 nan 8.230 nan 0.000 0.432 244 E N -0.643 119.475 120.200 -0.136 0.000 2.085 244 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 244 E C 2.304 178.800 176.600 -0.173 0.000 0.994 244 E CA 1.163 57.477 56.400 -0.143 0.000 0.801 244 E CB 0.043 29.650 29.700 -0.155 0.000 0.743 244 E HN 0.433 nan 8.360 nan 0.000 0.453 245 Q N -0.041 119.595 119.800 -0.272 0.000 2.123 245 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 245 Q C 2.382 178.360 176.000 -0.037 0.000 0.966 245 Q CA 1.037 56.735 55.803 -0.176 0.000 0.845 245 Q CB -0.204 28.409 28.738 -0.208 0.000 0.907 245 Q HN 0.541 nan 8.270 nan 0.000 0.439 246 I N -2.460 118.070 120.570 -0.066 0.000 3.419 246 I HA 0.314 4.483 4.170 -0.000 0.000 0.286 246 I C 0.768 176.884 176.117 -0.002 0.000 1.268 246 I CA -0.222 61.080 61.300 0.003 0.000 1.414 246 I CB -0.120 37.863 38.000 -0.028 0.000 1.074 246 I HN -0.200 nan 8.210 nan 0.000 0.457 247 A N 2.121 124.926 122.820 -0.026 0.000 2.511 247 A HA 0.573 4.893 4.320 -0.000 0.000 0.242 247 A C 0.341 177.921 177.584 -0.006 0.000 1.069 247 A CA 0.512 52.538 52.037 -0.018 0.000 0.763 247 A CB -0.019 18.965 19.000 -0.026 0.000 1.001 247 A HN 0.595 nan 8.150 nan 0.000 0.498 248 K N 0.000 120.399 120.400 -0.001 0.000 2.780 248 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 248 K CA 0.000 56.289 56.287 0.003 0.000 0.838 248 K CB 0.000 32.506 32.500 0.010 0.000 1.064 248 K HN 0.000 nan 8.250 nan 0.000 0.543