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 3odl_1_K DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 2.398 122.331 119.914 0.031 0.000 2.614 2 V HA 0.226 4.346 4.120 -0.000 0.000 0.291 2 V C 0.174 176.296 176.094 0.047 0.000 1.049 2 V CA -0.479 61.844 62.300 0.037 0.000 1.038 2 V CB 0.607 32.448 31.823 0.030 0.000 0.980 2 V HN 0.740 nan 8.190 nan 0.000 0.481 3 N N 6.028 124.765 118.700 0.062 0.000 2.440 3 N HA 0.146 4.886 4.740 -0.000 0.000 0.265 3 N C -2.109 173.429 175.510 0.046 0.000 1.239 3 N CA -0.918 52.174 53.050 0.069 0.000 0.909 3 N CB 0.382 38.934 38.487 0.109 0.000 1.066 3 N HN 0.510 nan 8.380 nan 0.000 0.474 4 P HA 0.136 nan 4.420 nan 0.000 0.272 4 P C -0.615 176.708 177.300 0.038 0.000 1.230 4 P CA -0.151 62.975 63.100 0.043 0.000 0.788 4 P CB 0.707 32.438 31.700 0.052 0.000 0.949 5 T N 0.669 115.258 114.554 0.058 0.000 2.841 5 T HA 0.459 4.809 4.350 -0.000 0.000 0.285 5 T C -0.077 174.699 174.700 0.128 0.000 0.991 5 T CA -0.493 61.649 62.100 0.071 0.000 0.966 5 T CB 1.088 69.989 68.868 0.054 0.000 0.962 5 T HN 0.374 nan 8.240 nan 0.000 0.438 6 V N 1.289 121.304 119.914 0.169 0.000 2.919 6 V HA 0.984 5.104 4.120 -0.000 0.000 0.316 6 V C -0.912 175.341 176.094 0.264 0.000 1.077 6 V CA -1.369 61.052 62.300 0.202 0.000 0.977 6 V CB 1.491 33.417 31.823 0.171 0.000 1.039 6 V HN 0.793 nan 8.190 nan 0.000 0.441 7 F N 0.966 121.018 119.950 0.169 0.000 2.546 7 F HA 0.905 5.432 4.527 -0.000 0.000 0.320 7 F C -1.601 174.463 175.800 0.440 0.000 1.076 7 F CA -1.416 56.682 58.000 0.163 0.000 0.928 7 F CB 1.827 40.886 39.000 0.099 0.000 1.189 7 F HN 0.421 nan 8.300 nan 0.000 0.465 8 F N 2.036 122.158 119.950 0.287 0.000 2.467 8 F HA 0.350 4.876 4.527 -0.000 0.000 0.336 8 F C -0.490 175.492 175.800 0.303 0.000 1.123 8 F CA -1.486 56.663 58.000 0.249 0.000 0.964 8 F CB 1.590 40.827 39.000 0.395 0.000 1.136 8 F HN 0.500 nan 8.300 nan 0.000 0.447 9 D N 4.769 125.436 120.400 0.444 0.000 2.396 9 D HA 0.258 4.897 4.640 -0.000 0.000 0.225 9 D C 0.153 176.577 176.300 0.206 0.000 1.121 9 D CA -0.057 54.130 54.000 0.311 0.000 0.853 9 D CB 1.314 42.292 40.800 0.297 0.000 1.043 9 D HN 0.098 nan 8.370 nan 0.000 0.500 10 I N 1.720 122.402 120.570 0.186 0.000 2.428 10 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 10 I C 0.610 176.774 176.117 0.079 0.000 1.019 10 I CA -0.803 60.581 61.300 0.140 0.000 1.351 10 I CB 0.893 38.972 38.000 0.131 0.000 1.412 10 I HN 0.214 nan 8.210 nan 0.000 0.513 11 A N 6.460 129.310 122.820 0.051 0.000 2.365 11 A HA 0.734 5.054 4.320 -0.000 0.000 0.318 11 A C -0.848 176.705 177.584 -0.051 0.000 1.091 11 A CA -0.517 51.525 52.037 0.008 0.000 0.763 11 A CB 1.581 20.589 19.000 0.014 0.000 1.248 11 A HN 0.398 nan 8.150 nan 0.000 0.442 12 V N 2.716 122.567 119.914 -0.104 0.000 2.334 12 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 12 V C -0.324 175.672 176.094 -0.163 0.000 1.016 12 V CA -0.398 61.761 62.300 -0.235 0.000 0.832 12 V CB 0.765 32.337 31.823 -0.418 0.000 0.999 12 V HN 0.981 nan 8.190 nan 0.000 0.439 13 D N 4.756 125.072 120.400 -0.140 0.000 2.697 13 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 13 D C 1.404 177.676 176.300 -0.047 0.000 1.167 13 D CA 1.705 55.658 54.000 -0.079 0.000 0.656 13 D CB -0.842 39.916 40.800 -0.070 0.000 1.025 13 D HN 1.330 nan 8.370 nan 0.000 0.419 14 G N -0.449 108.328 108.800 -0.037 0.000 2.234 14 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 14 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 14 G C 0.118 175.011 174.900 -0.011 0.000 0.987 14 G CA 0.443 45.532 45.100 -0.018 0.000 0.625 14 G HN 0.411 nan 8.290 nan 0.000 0.532 15 E N 1.801 121.989 120.200 -0.019 0.000 2.130 15 E HA 0.389 4.739 4.350 -0.000 0.000 0.284 15 E C -2.345 174.256 176.600 0.001 0.000 1.018 15 E CA -1.990 54.406 56.400 -0.007 0.000 0.817 15 E CB 1.134 30.830 29.700 -0.006 0.000 1.078 15 E HN 0.173 nan 8.360 nan 0.000 0.396 16 P HA -0.076 nan 4.420 nan 0.000 0.261 16 P C 0.321 177.640 177.300 0.032 0.000 1.183 16 P CA 0.202 63.319 63.100 0.028 0.000 0.761 16 P CB 0.532 32.251 31.700 0.031 0.000 0.785 17 L N 3.301 124.549 121.223 0.041 0.000 2.445 17 L HA 0.560 4.899 4.340 -0.000 0.000 0.207 17 L C 0.806 177.708 176.870 0.053 0.000 1.053 17 L CA 1.508 56.378 54.840 0.049 0.000 0.841 17 L CB -0.157 41.932 42.059 0.051 0.000 1.074 17 L HN 0.604 nan 8.230 nan 0.000 0.479 18 G N -0.512 108.325 108.800 0.061 0.000 2.320 18 G HA2 0.214 4.174 3.960 -0.000 0.000 0.297 18 G HA3 0.214 4.174 3.960 -0.000 0.000 0.297 18 G C -1.689 173.262 174.900 0.085 0.000 1.344 18 G CA -0.718 44.416 45.100 0.057 0.000 0.851 18 G HN 0.192 nan 8.290 nan 0.000 0.567 19 R N -0.377 120.164 120.500 0.067 0.000 2.393 19 R HA 0.706 5.046 4.340 -0.000 0.000 0.310 19 R C -1.020 175.306 176.300 0.042 0.000 0.968 19 R CA -0.544 55.616 56.100 0.100 0.000 0.867 19 R CB 1.763 32.100 30.300 0.063 0.000 1.124 19 R HN 0.430 nan 8.270 nan 0.000 0.450 20 V N 3.781 123.728 119.914 0.055 0.000 2.417 20 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 20 V C -0.281 175.581 176.094 -0.385 0.000 1.024 20 V CA -0.685 61.498 62.300 -0.194 0.000 0.861 20 V CB 1.523 33.219 31.823 -0.212 0.000 0.985 20 V HN 0.953 nan 8.190 nan 0.000 0.436 21 S N 4.342 119.745 115.700 -0.494 0.000 2.537 21 S HA 0.869 5.339 4.470 -0.000 0.000 0.301 21 S C -1.111 173.056 174.600 -0.721 0.000 1.092 21 S CA -0.564 57.374 58.200 -0.438 0.000 1.048 21 S CB 1.424 64.543 63.200 -0.135 0.000 1.053 21 S HN 0.341 nan 8.310 nan 0.000 0.501 22 F N 0.526 120.386 119.950 -0.150 0.000 2.540 22 F HA 0.490 5.017 4.527 -0.000 0.000 0.317 22 F C 0.340 175.999 175.800 -0.236 0.000 1.104 22 F CA -0.848 57.000 58.000 -0.254 0.000 0.913 22 F CB 1.720 40.485 39.000 -0.392 0.000 1.170 22 F HN 0.730 nan 8.300 nan 0.000 0.450 23 E N 3.915 124.036 120.200 -0.131 0.000 2.289 23 E HA 0.410 4.760 4.350 -0.000 0.000 0.278 23 E C -1.342 174.950 176.600 -0.513 0.000 1.032 23 E CA -0.404 55.862 56.400 -0.223 0.000 0.854 23 E CB 0.797 30.399 29.700 -0.163 0.000 1.046 23 E HN 0.624 nan 8.360 nan 0.000 0.409 24 L N 4.957 125.978 121.223 -0.338 0.000 2.282 24 L HA 0.304 4.644 4.340 -0.000 0.000 0.288 24 L C -0.473 176.262 176.870 -0.224 0.000 1.033 24 L CA -0.907 53.721 54.840 -0.355 0.000 0.807 24 L CB 0.684 42.705 42.059 -0.064 0.000 1.209 24 L HN 0.606 nan 8.230 nan 0.000 0.423 25 F N 2.302 122.255 119.950 0.005 0.000 2.661 25 F HA 0.191 4.718 4.527 -0.000 0.000 0.356 25 F C 1.419 177.241 175.800 0.037 0.000 1.244 25 F CA -0.556 57.449 58.000 0.008 0.000 1.290 25 F CB -0.352 38.636 39.000 -0.019 0.000 1.677 25 F HN 0.587 nan 8.300 nan 0.000 0.649 26 A N 0.678 123.605 122.820 0.178 0.000 2.121 26 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 26 A C 2.041 179.686 177.584 0.101 0.000 1.154 26 A CA 1.442 53.550 52.037 0.119 0.000 0.679 26 A CB -0.484 18.566 19.000 0.084 0.000 0.795 26 A HN 0.554 nan 8.150 nan 0.000 0.458 27 D N -0.796 119.673 120.400 0.115 0.000 2.363 27 D HA -0.073 4.567 4.640 -0.000 0.000 0.220 27 D C 1.274 177.605 176.300 0.052 0.000 0.994 27 D CA 0.747 54.789 54.000 0.070 0.000 0.890 27 D CB 0.005 40.839 40.800 0.057 0.000 0.906 27 D HN 0.346 nan 8.370 nan 0.000 0.530 28 K N 0.069 120.517 120.400 0.080 0.000 2.380 28 K HA 0.142 4.462 4.320 -0.000 0.000 0.200 28 K C 0.749 177.384 176.600 0.058 0.000 1.201 28 K CA 0.542 56.859 56.287 0.051 0.000 0.916 28 K CB 1.608 34.129 32.500 0.035 0.000 1.187 28 K HN 0.155 nan 8.250 nan 0.000 0.498 29 V N 0.820 120.793 119.914 0.099 0.000 2.384 29 V HA 0.254 4.374 4.120 -0.000 0.000 0.257 29 V C -2.234 173.909 176.094 0.081 0.000 0.969 29 V CA -1.414 60.935 62.300 0.082 0.000 0.910 29 V CB 1.196 33.085 31.823 0.111 0.000 1.150 29 V HN -0.128 nan 8.190 nan 0.000 0.481 30 P HA -0.173 nan 4.420 nan 0.000 0.217 30 P C 1.485 178.804 177.300 0.031 0.000 1.150 30 P CA 1.507 64.634 63.100 0.045 0.000 0.832 30 P CB 0.617 32.332 31.700 0.024 0.000 0.787 31 K N -0.329 120.067 120.400 -0.006 0.000 2.062 31 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 31 K C 1.962 178.563 176.600 0.000 0.000 1.051 31 K CA 1.727 57.976 56.287 -0.064 0.000 0.941 31 K CB -0.506 31.860 32.500 -0.223 0.000 0.719 31 K HN -0.024 nan 8.250 nan 0.000 0.440 32 T N 0.757 115.346 114.554 0.057 0.000 2.777 32 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 32 T C 1.903 176.557 174.700 -0.076 0.000 1.040 32 T CA 1.174 63.308 62.100 0.057 0.000 1.141 32 T CB -0.312 68.568 68.868 0.021 0.000 0.868 32 T HN 0.398 nan 8.240 nan 0.000 0.444 33 A N 1.705 124.548 122.820 0.038 0.000 1.883 33 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 33 A C 2.239 179.887 177.584 0.107 0.000 1.186 33 A CA 2.054 54.162 52.037 0.119 0.000 0.624 33 A CB -0.685 18.393 19.000 0.131 0.000 0.822 33 A HN 0.449 nan 8.150 nan 0.000 0.444 34 E N 0.665 120.907 120.200 0.072 0.000 2.085 34 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 34 E C 1.808 178.398 176.600 -0.017 0.000 0.994 34 E CA 1.830 58.257 56.400 0.044 0.000 0.801 34 E CB -0.494 29.246 29.700 0.066 0.000 0.743 34 E HN 0.637 nan 8.360 nan 0.000 0.453 35 N N -0.812 117.869 118.700 -0.031 0.000 2.043 35 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 35 N C 1.696 177.184 175.510 -0.037 0.000 1.037 35 N CA 1.714 54.673 53.050 -0.152 0.000 0.851 35 N CB -0.619 37.807 38.487 -0.101 0.000 1.027 35 N HN 0.269 nan 8.380 nan 0.000 0.422 36 F N 1.299 121.207 119.950 -0.070 0.000 2.102 36 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 36 F C 2.624 178.442 175.800 0.030 0.000 1.105 36 F CA 1.315 59.350 58.000 0.059 0.000 1.239 36 F CB -0.340 38.711 39.000 0.085 0.000 0.991 36 F HN 0.019 nan 8.300 nan 0.000 0.474 37 R N 0.398 121.000 120.500 0.169 0.000 2.083 37 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 37 R C 2.288 178.525 176.300 -0.105 0.000 1.137 37 R CA 1.591 57.722 56.100 0.051 0.000 0.951 37 R CB -0.769 29.569 30.300 0.063 0.000 0.851 37 R HN 0.382 nan 8.270 nan 0.000 0.434 38 A N 0.775 123.501 122.820 -0.158 0.000 1.969 38 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 38 A C 2.203 179.562 177.584 -0.376 0.000 1.169 38 A CA 0.958 52.845 52.037 -0.250 0.000 0.635 38 A CB -0.334 18.502 19.000 -0.273 0.000 0.810 38 A HN 0.343 nan 8.150 nan 0.000 0.445 39 L N -0.597 120.349 121.223 -0.461 0.000 2.217 39 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 39 L C 2.614 179.070 176.870 -0.690 0.000 1.107 39 L CA 1.075 55.467 54.840 -0.748 0.000 0.783 39 L CB -0.202 41.185 42.059 -1.120 0.000 0.919 39 L HN 0.287 nan 8.230 nan 0.000 0.442 40 S N -0.834 114.618 115.700 -0.414 0.000 2.406 40 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 40 S C 2.079 176.557 174.600 -0.204 0.000 1.020 40 S CA 1.644 59.739 58.200 -0.174 0.000 0.965 40 S CB -0.191 62.939 63.200 -0.115 0.000 0.798 40 S HN 0.627 nan 8.310 nan 0.000 0.488 41 T N -1.562 112.863 114.554 -0.215 0.000 2.937 41 T HA 0.316 4.666 4.350 -0.000 0.000 0.260 41 T C 1.672 176.247 174.700 -0.209 0.000 1.051 41 T CA 1.098 63.093 62.100 -0.176 0.000 1.141 41 T CB -0.418 68.371 68.868 -0.132 0.000 0.879 41 T HN 0.579 nan 8.240 nan 0.000 0.459 42 G N 2.158 110.779 108.800 -0.299 0.000 2.141 42 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.231 42 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.231 42 G C 0.623 175.324 174.900 -0.331 0.000 0.984 42 G CA 0.551 45.446 45.100 -0.341 0.000 0.660 42 G HN 0.788 nan 8.290 nan 0.000 0.525 43 E N -0.152 119.870 120.200 -0.297 0.000 2.333 43 E HA -0.063 4.287 4.350 -0.000 0.000 0.198 43 E C 1.857 178.274 176.600 -0.306 0.000 1.007 43 E CA 1.228 57.479 56.400 -0.247 0.000 0.845 43 E CB -0.106 29.479 29.700 -0.191 0.000 0.766 43 E HN 0.347 nan 8.360 nan 0.000 0.507 44 K N -0.372 119.736 120.400 -0.487 0.000 2.393 44 K HA 0.153 4.473 4.320 -0.000 0.000 0.193 44 K C 0.963 177.193 176.600 -0.618 0.000 1.026 44 K CA 0.721 56.643 56.287 -0.608 0.000 1.064 44 K CB 0.821 32.771 32.500 -0.916 0.000 0.833 44 K HN 0.335 nan 8.250 nan 0.000 0.521 45 G N 0.162 108.664 108.800 -0.496 0.000 2.179 45 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 45 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 45 G C -0.109 174.713 174.900 -0.129 0.000 0.990 45 G CA 0.137 45.093 45.100 -0.240 0.000 0.646 45 G HN 0.263 nan 8.290 nan 0.000 0.517 46 F N -2.235 117.580 119.950 -0.224 0.000 2.713 46 F HA 0.854 5.381 4.527 0.000 0.000 0.311 46 F C 0.363 175.781 175.800 -0.638 0.000 1.141 46 F CA -0.677 57.116 58.000 -0.345 0.000 0.939 46 F CB 0.967 39.841 39.000 -0.209 0.000 1.325 46 F HN 1.162 nan 8.300 nan 0.000 0.453 47 G N 0.053 108.375 108.800 -0.796 0.000 2.336 47 G HA2 0.196 4.156 3.960 -0.000 0.000 0.286 47 G HA3 0.196 4.156 3.960 -0.000 0.000 0.286 47 G C -1.376 173.023 174.900 -0.836 0.000 1.269 47 G CA -0.567 43.894 45.100 -1.066 0.000 0.873 47 G HN 0.611 nan 8.290 nan 0.000 0.494 48 Y N 0.676 120.726 120.300 -0.417 0.000 2.516 48 Y HA 0.242 4.792 4.550 -0.000 0.000 0.291 48 Y C 1.907 177.679 175.900 -0.215 0.000 1.131 48 Y CA 0.566 58.522 58.100 -0.240 0.000 1.281 48 Y CB 0.041 38.342 38.460 -0.265 0.000 1.013 48 Y HN 0.319 nan 8.280 nan 0.000 0.554 49 K N 0.331 120.680 120.400 -0.085 0.000 2.436 49 K HA 0.241 4.561 4.320 -0.000 0.000 0.282 49 K C 1.117 177.706 176.600 -0.020 0.000 1.044 49 K CA 1.027 57.271 56.287 -0.072 0.000 1.028 49 K CB -0.151 32.298 32.500 -0.085 0.000 0.919 49 K HN 0.491 nan 8.250 nan 0.000 0.474 50 G N 2.262 111.059 108.800 -0.006 0.000 2.258 50 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.233 50 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.233 50 G C 0.106 175.037 174.900 0.052 0.000 1.006 50 G CA 0.286 45.399 45.100 0.022 0.000 0.620 50 G HN 0.836 nan 8.290 nan 0.000 0.511 51 S N -0.029 115.724 115.700 0.088 0.000 2.624 51 S HA 0.637 5.107 4.470 -0.000 0.000 0.263 51 S C 0.804 175.440 174.600 0.059 0.000 1.287 51 S CA 0.269 58.561 58.200 0.155 0.000 0.990 51 S CB 1.520 64.861 63.200 0.235 0.000 0.950 51 S HN 1.883 nan 8.310 nan 0.000 0.561 52 C N -0.247 119.103 119.300 0.082 0.000 2.719 52 C HA 0.826 5.285 4.460 -0.000 0.000 0.327 52 C C -0.630 174.342 174.990 -0.031 0.000 1.238 52 C CA -1.329 57.734 59.018 0.075 0.000 1.727 52 C CB -0.272 27.535 27.740 0.112 0.000 2.256 52 C HN 0.731 nan 8.230 nan 0.000 0.489 53 F N 2.491 122.462 119.950 0.034 0.000 2.368 53 F HA 0.309 4.836 4.527 -0.000 0.000 0.362 53 F C 2.025 177.815 175.800 -0.018 0.000 1.137 53 F CA -0.107 57.877 58.000 -0.026 0.000 1.161 53 F CB 0.197 39.187 39.000 -0.017 0.000 1.265 53 F HN 0.798 nan 8.300 nan 0.000 0.530 54 H N 2.094 121.213 119.070 0.081 0.000 2.548 54 H HA 0.177 4.733 4.556 0.000 0.000 0.268 54 H C 0.323 175.699 175.328 0.078 0.000 0.975 54 H CA 0.176 56.265 56.048 0.069 0.000 1.195 54 H CB 0.422 30.202 29.762 0.030 0.000 1.397 54 H HN 0.499 nan 8.280 nan 0.000 0.572 55 R N 0.848 121.170 120.500 -0.297 0.000 2.531 55 R HA 0.457 4.797 4.340 -0.000 0.000 0.293 55 R C -1.899 174.352 176.300 -0.080 0.000 1.124 55 R CA -0.368 55.633 56.100 -0.165 0.000 0.945 55 R CB 1.136 31.288 30.300 -0.247 0.000 1.195 55 R HN 0.119 nan 8.270 nan 0.000 0.433 56 I N 6.188 126.766 120.570 0.013 0.000 2.466 56 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 56 I C -0.555 175.601 176.117 0.065 0.000 1.026 56 I CA -0.828 60.493 61.300 0.035 0.000 1.078 56 I CB 2.250 40.286 38.000 0.060 0.000 1.249 56 I HN 0.501 nan 8.210 nan 0.000 0.429 57 I N 7.891 128.512 120.570 0.085 0.000 2.411 57 I HA 0.337 4.506 4.170 -0.000 0.000 0.284 57 I C -2.411 173.801 176.117 0.158 0.000 1.012 57 I CA -1.990 59.402 61.300 0.153 0.000 1.119 57 I CB 1.768 39.943 38.000 0.292 0.000 1.261 57 I HN 0.195 nan 8.210 nan 0.000 0.448 58 P HA 0.065 nan 4.420 nan 0.000 0.265 58 P C 0.938 178.317 177.300 0.131 0.000 1.193 58 P CA 0.724 63.880 63.100 0.094 0.000 0.765 58 P CB 0.643 32.375 31.700 0.054 0.000 0.823 59 G N 1.366 110.247 108.800 0.135 0.000 2.179 59 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 59 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 59 G C 0.299 175.370 174.900 0.286 0.000 0.977 59 G CA 0.272 45.469 45.100 0.163 0.000 0.641 59 G HN 0.513 nan 8.290 nan 0.000 0.533 60 F N 0.599 120.610 119.950 0.100 0.000 2.129 60 F HA 0.761 5.288 4.527 -0.000 0.000 0.234 60 F C 0.573 176.452 175.800 0.130 0.000 1.092 60 F CA 1.411 59.493 58.000 0.136 0.000 1.242 60 F CB 0.154 39.225 39.000 0.118 0.000 1.604 60 F HN 0.503 nan 8.300 nan 0.000 0.527 61 M N -0.360 119.108 119.600 -0.221 0.000 2.895 61 M HA 0.488 4.968 4.480 -0.000 0.000 0.271 61 M C -1.970 174.250 176.300 -0.133 0.000 1.174 61 M CA -1.122 54.017 55.300 -0.267 0.000 0.816 61 M CB 1.708 33.975 32.600 -0.554 0.000 1.647 61 M HN -0.016 nan 8.290 nan 0.000 0.506 62 C N 1.419 120.720 119.300 0.001 0.000 2.298 62 C HA 0.774 5.234 4.460 -0.000 0.000 0.323 62 C C -0.519 174.608 174.990 0.230 0.000 1.284 62 C CA -0.378 58.682 59.018 0.070 0.000 1.577 62 C CB 0.863 28.579 27.740 -0.040 0.000 2.249 62 C HN 0.862 nan 8.230 nan 0.000 0.497 63 Q N 1.916 121.784 119.800 0.114 0.000 2.293 63 Q HA 0.661 5.001 4.340 -0.000 0.000 0.261 63 Q C 0.004 175.829 176.000 -0.291 0.000 0.960 63 Q CA -0.018 55.735 55.803 -0.083 0.000 0.882 63 Q CB 1.547 30.135 28.738 -0.251 0.000 1.275 63 Q HN 0.994 nan 8.270 nan 0.000 0.445 64 G N 0.331 108.657 108.800 -0.790 0.000 2.911 64 G HA2 0.595 4.555 3.960 -0.000 0.000 0.299 64 G HA3 0.595 4.555 3.960 -0.000 0.000 0.299 64 G C 0.153 174.452 174.900 -1.002 0.000 1.283 64 G CA -0.186 44.260 45.100 -1.091 0.000 0.805 64 G HN 1.074 nan 8.290 nan 0.000 0.548 65 G N -0.752 107.680 108.800 -0.614 0.000 2.194 65 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.236 65 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.236 65 G C 0.200 175.252 174.900 0.254 0.000 0.987 65 G CA 0.697 45.828 45.100 0.052 0.000 0.635 65 G HN 0.945 nan 8.290 nan 0.000 0.520 66 D N 1.072 121.487 120.400 0.025 0.000 2.470 66 D HA 0.423 5.063 4.640 -0.000 0.000 0.226 66 D C 1.407 177.596 176.300 -0.185 0.000 1.196 66 D CA -0.792 53.118 54.000 -0.149 0.000 0.979 66 D CB -0.780 39.866 40.800 -0.258 0.000 1.059 66 D HN 0.386 nan 8.370 nan 0.000 0.515 67 F N 0.808 120.705 119.950 -0.089 0.000 2.765 67 F HA 0.180 4.707 4.527 -0.000 0.000 0.302 67 F C 1.622 177.234 175.800 -0.313 0.000 1.111 67 F CA 0.218 58.150 58.000 -0.114 0.000 1.359 67 F CB -0.374 38.658 39.000 0.053 0.000 1.097 67 F HN 0.153 nan 8.300 nan 0.000 0.577 68 T N -3.497 110.678 114.554 -0.631 0.000 3.000 68 T HA 0.299 4.649 4.350 -0.000 0.000 0.248 68 T C 1.662 176.063 174.700 -0.499 0.000 1.034 68 T CA -0.087 61.737 62.100 -0.459 0.000 1.060 68 T CB 0.108 68.719 68.868 -0.428 0.000 0.983 68 T HN 0.219 nan 8.240 nan 0.000 0.482 69 R N -0.150 119.978 120.500 -0.621 0.000 2.568 69 R HA 0.194 4.534 4.340 -0.000 0.000 0.254 69 R C 0.021 176.160 176.300 -0.268 0.000 0.925 69 R CA 0.320 56.205 56.100 -0.358 0.000 1.025 69 R CB 0.038 30.194 30.300 -0.240 0.000 1.428 69 R HN 0.546 nan 8.270 nan 0.000 0.573 70 H N 1.024 120.018 119.070 -0.127 0.000 2.921 70 H HA -0.148 4.408 4.556 -0.000 0.000 0.281 70 H C 0.025 175.253 175.328 -0.167 0.000 1.165 70 H CA 1.365 57.352 56.048 -0.101 0.000 1.151 70 H CB -1.796 27.949 29.762 -0.027 0.000 1.311 70 H HN 0.436 nan 8.280 nan 0.000 0.361 71 N N -1.672 116.856 118.700 -0.286 0.000 2.036 71 N HA 0.225 4.965 4.740 -0.000 0.000 0.228 71 N C 1.384 176.520 175.510 -0.624 0.000 1.368 71 N CA 0.772 53.619 53.050 -0.339 0.000 0.846 71 N CB 0.667 39.085 38.487 -0.114 0.000 1.145 71 N HN 0.391 nan 8.380 nan 0.000 0.502 72 G N -0.033 108.260 108.800 -0.844 0.000 2.195 72 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.224 72 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.224 72 G C 0.852 175.622 174.900 -0.217 0.000 0.990 72 G CA 0.678 45.463 45.100 -0.526 0.000 0.639 72 G HN 0.747 nan 8.290 nan 0.000 0.514 73 T N -1.527 112.900 114.554 -0.212 0.000 3.060 73 T HA 0.572 4.922 4.350 -0.000 0.000 0.249 73 T C 1.300 175.904 174.700 -0.160 0.000 1.079 73 T CA 1.258 63.274 62.100 -0.140 0.000 1.013 73 T CB 0.961 69.763 68.868 -0.110 0.000 0.975 73 T HN 1.409 nan 8.240 nan 0.000 0.518 74 G N -0.457 108.208 108.800 -0.225 0.000 3.217 74 G HA2 0.662 4.622 3.960 -0.000 0.000 0.213 74 G HA3 0.662 4.622 3.960 -0.000 0.000 0.213 74 G C 0.095 174.798 174.900 -0.329 0.000 1.294 74 G CA -0.512 44.423 45.100 -0.274 0.000 0.987 74 G HN 1.079 nan 8.290 nan 0.000 0.584 75 G N -1.025 107.463 108.800 -0.521 0.000 2.690 75 G HA2 0.414 4.374 3.960 -0.000 0.000 0.686 75 G HA3 0.414 4.374 3.960 -0.000 0.000 0.686 75 G C -0.549 174.083 174.900 -0.447 0.000 1.277 75 G CA 0.156 44.817 45.100 -0.732 0.000 0.799 75 G HN 1.361 nan 8.290 nan 0.000 0.613 76 K N -1.162 119.000 120.400 -0.397 0.000 2.536 76 K HA 0.826 5.146 4.320 -0.000 0.000 0.269 76 K C 0.110 176.784 176.600 0.123 0.000 0.965 76 K CA -0.323 55.899 56.287 -0.108 0.000 0.860 76 K CB 1.774 34.153 32.500 -0.202 0.000 1.423 76 K HN 1.550 nan 8.250 nan 0.000 0.438 77 S N 0.371 116.174 115.700 0.172 0.000 2.672 77 S HA 0.255 4.725 4.470 -0.000 0.000 0.276 77 S C 1.392 176.031 174.600 0.065 0.000 1.207 77 S CA -0.799 57.516 58.200 0.192 0.000 1.002 77 S CB 0.285 63.718 63.200 0.388 0.000 0.998 77 S HN 0.795 nan 8.310 nan 0.000 0.542 78 I N -1.705 118.743 120.570 -0.203 0.000 3.083 78 I HA 0.025 4.195 4.170 -0.000 0.000 0.273 78 I C 0.610 176.511 176.117 -0.359 0.000 1.297 78 I CA 0.835 61.966 61.300 -0.282 0.000 1.452 78 I CB -0.609 37.069 38.000 -0.537 0.000 1.078 78 I HN 0.610 nan 8.210 nan 0.000 0.484 79 Y N 1.990 122.281 120.300 -0.015 0.000 2.449 79 Y HA 0.610 5.160 4.550 -0.000 0.000 0.254 79 Y C 1.368 177.290 175.900 0.035 0.000 1.140 79 Y CA -0.141 57.939 58.100 -0.034 0.000 1.272 79 Y CB 0.014 38.389 38.460 -0.143 0.000 1.114 79 Y HN 0.355 nan 8.280 nan 0.000 0.525 80 G N 0.558 109.453 108.800 0.159 0.000 2.315 80 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.296 80 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.296 80 G C 0.392 175.358 174.900 0.110 0.000 1.289 80 G CA -0.228 44.941 45.100 0.115 0.000 0.996 80 G HN 0.196 nan 8.290 nan 0.000 0.487 81 E N -0.009 120.231 120.200 0.068 0.000 2.153 81 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 81 E C 0.971 177.622 176.600 0.085 0.000 0.988 81 E CA 1.484 57.907 56.400 0.038 0.000 0.811 81 E CB -0.173 29.530 29.700 0.005 0.000 0.746 81 E HN 0.774 nan 8.360 nan 0.000 0.466 82 K N -0.112 120.371 120.400 0.139 0.000 2.556 82 K HA 0.463 4.783 4.320 -0.000 0.000 0.274 82 K C -1.298 175.474 176.600 0.287 0.000 0.966 82 K CA -1.027 55.355 56.287 0.159 0.000 0.865 82 K CB 1.593 34.122 32.500 0.049 0.000 1.444 82 K HN 0.076 nan 8.250 nan 0.000 0.433 83 F N -1.212 118.784 119.950 0.077 0.000 2.613 83 F HA 0.489 5.016 4.527 -0.000 0.000 0.314 83 F C -0.401 175.404 175.800 0.008 0.000 1.075 83 F CA -1.137 56.887 58.000 0.041 0.000 0.945 83 F CB 1.029 40.060 39.000 0.051 0.000 1.310 83 F HN 0.620 nan 8.300 nan 0.000 0.467 84 E N 0.447 120.688 120.200 0.068 0.000 2.422 84 E HA 0.033 4.383 4.350 -0.000 0.000 0.260 84 E C -0.992 175.530 176.600 -0.131 0.000 1.108 84 E CA -0.213 56.165 56.400 -0.038 0.000 0.943 84 E CB 0.191 29.897 29.700 0.009 0.000 0.961 84 E HN 0.616 nan 8.360 nan 0.000 0.443 85 D N 2.027 122.340 120.400 -0.145 0.000 2.363 85 D HA -0.027 4.613 4.640 -0.000 0.000 0.263 85 D C 0.819 176.971 176.300 -0.247 0.000 1.258 85 D CA 0.177 54.028 54.000 -0.249 0.000 0.907 85 D CB 0.910 41.552 40.800 -0.264 0.000 1.107 85 D HN 0.616 nan 8.370 nan 0.000 0.495 86 E N 2.650 122.732 120.200 -0.196 0.000 2.017 86 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 86 E C 0.133 176.613 176.600 -0.199 0.000 0.997 86 E CA 1.179 57.505 56.400 -0.124 0.000 0.804 86 E CB 0.318 29.995 29.700 -0.039 0.000 0.757 86 E HN 0.669 nan 8.360 nan 0.000 0.448 87 N N -3.178 115.320 118.700 -0.336 0.000 3.227 87 N HA 0.112 4.851 4.740 -0.000 0.000 0.241 87 N C -1.362 173.823 175.510 -0.542 0.000 1.480 87 N CA -0.658 52.186 53.050 -0.344 0.000 0.886 87 N CB 0.020 38.440 38.487 -0.110 0.000 1.406 87 N HN -0.073 nan 8.380 nan 0.000 0.514 88 F N -0.081 119.895 119.950 0.044 0.000 2.881 88 F HA 0.538 5.064 4.527 -0.000 0.000 0.343 88 F C 1.088 176.908 175.800 0.033 0.000 1.233 88 F CA -0.707 57.323 58.000 0.050 0.000 1.262 88 F CB -0.287 38.749 39.000 0.060 0.000 0.980 88 F HN 0.436 nan 8.300 nan 0.000 0.506 89 I N -0.139 120.499 120.570 0.114 0.000 2.163 89 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 89 I C 0.892 177.037 176.117 0.047 0.000 1.085 89 I CA 1.321 62.660 61.300 0.065 0.000 1.347 89 I CB -0.118 37.893 38.000 0.019 0.000 1.044 89 I HN -0.009 nan 8.210 nan 0.000 0.408 90 L N 1.550 122.795 121.223 0.036 0.000 2.334 90 L HA 0.275 4.615 4.340 -0.000 0.000 0.277 90 L C -0.026 176.841 176.870 -0.005 0.000 1.075 90 L CA -0.537 54.293 54.840 -0.017 0.000 0.804 90 L CB 0.613 42.644 42.059 -0.048 0.000 1.174 90 L HN -0.009 nan 8.230 nan 0.000 0.438 91 K N 0.677 121.059 120.400 -0.031 0.000 2.185 91 K HA 0.377 4.697 4.320 -0.000 0.000 0.240 91 K C -0.718 175.830 176.600 -0.087 0.000 0.983 91 K CA -0.952 55.335 56.287 -0.000 0.000 0.873 91 K CB 1.042 33.570 32.500 0.047 0.000 1.118 91 K HN 0.392 nan 8.250 nan 0.000 0.441 92 H N 0.818 119.894 119.070 0.010 0.000 3.109 92 H HA 0.053 4.609 4.556 -0.000 0.000 0.266 92 H C 0.906 176.220 175.328 -0.024 0.000 1.334 92 H CA 0.106 56.143 56.048 -0.019 0.000 1.456 92 H CB -0.182 29.548 29.762 -0.052 0.000 1.587 92 H HN 0.600 nan 8.280 nan 0.000 0.500 93 T N -0.565 114.019 114.554 0.050 0.000 3.057 93 T HA 0.371 4.721 4.350 -0.000 0.000 0.254 93 T C 1.109 175.834 174.700 0.042 0.000 1.094 93 T CA 0.260 62.382 62.100 0.037 0.000 1.088 93 T CB 0.528 69.401 68.868 0.008 0.000 0.934 93 T HN 0.637 nan 8.240 nan 0.000 0.497 94 G N 1.463 110.292 108.800 0.049 0.000 2.317 94 G HA2 0.460 4.420 3.960 -0.000 0.000 0.293 94 G HA3 0.460 4.420 3.960 -0.000 0.000 0.293 94 G C -3.318 171.614 174.900 0.054 0.000 1.287 94 G CA -1.002 44.130 45.100 0.052 0.000 0.850 94 G HN 0.030 nan 8.290 nan 0.000 0.515 95 P HA 0.347 nan 4.420 nan 0.000 0.269 95 P C 1.042 178.360 177.300 0.031 0.000 1.209 95 P CA 1.779 64.910 63.100 0.051 0.000 0.776 95 P CB 1.058 32.787 31.700 0.048 0.000 0.876 96 G N 1.842 110.659 108.800 0.028 0.000 2.241 96 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.244 96 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.244 96 G C 0.279 175.167 174.900 -0.020 0.000 0.998 96 G CA -0.397 44.710 45.100 0.012 0.000 0.621 96 G HN 0.486 nan 8.290 nan 0.000 0.519 97 I N 1.360 121.908 120.570 -0.036 0.000 2.683 97 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 97 I C 0.551 176.510 176.117 -0.263 0.000 1.175 97 I CA -0.161 61.067 61.300 -0.120 0.000 1.429 97 I CB 0.902 38.852 38.000 -0.083 0.000 1.371 97 I HN 0.234 nan 8.210 nan 0.000 0.569 98 L N 7.188 128.125 121.223 -0.478 0.000 2.296 98 L HA 0.492 4.832 4.340 -0.000 0.000 0.286 98 L C -0.150 176.123 176.870 -0.996 0.000 1.023 98 L CA 0.443 54.805 54.840 -0.797 0.000 0.812 98 L CB 1.495 42.861 42.059 -1.155 0.000 1.223 98 L HN 0.636 nan 8.230 nan 0.000 0.421 99 S N 4.831 120.030 115.700 -0.836 0.000 2.588 99 S HA 0.694 5.163 4.470 -0.000 0.000 0.275 99 S C -0.842 173.757 174.600 -0.002 0.000 1.130 99 S CA -0.849 57.055 58.200 -0.494 0.000 0.855 99 S CB 1.146 63.879 63.200 -0.778 0.000 1.116 99 S HN 0.553 nan 8.310 nan 0.000 0.472 100 M N 3.121 122.972 119.600 0.418 0.000 2.185 100 M HA 0.425 4.905 4.480 -0.000 0.000 0.357 100 M C 0.492 177.202 176.300 0.684 0.000 1.260 100 M CA -0.358 55.234 55.300 0.487 0.000 1.124 100 M CB 0.417 33.185 32.600 0.280 0.000 1.600 100 M HN 0.795 nan 8.290 nan 0.000 0.467 101 A N 4.494 127.685 122.820 0.619 0.000 2.322 101 A HA 0.647 4.967 4.320 -0.000 0.000 0.269 101 A C 0.103 177.915 177.584 0.380 0.000 1.094 101 A CA -0.393 51.974 52.037 0.550 0.000 0.807 101 A CB 0.270 19.490 19.000 0.366 0.000 1.047 101 A HN 0.963 nan 8.150 nan 0.000 0.487 102 N N -1.590 117.311 118.700 0.335 0.000 3.243 102 N HA 0.612 5.352 4.740 -0.000 0.000 0.280 102 N C -0.852 174.731 175.510 0.121 0.000 1.545 102 N CA -0.087 53.055 53.050 0.153 0.000 0.854 102 N CB 1.307 39.824 38.487 0.051 0.000 1.612 102 N HN 0.738 nan 8.380 nan 0.000 0.577 103 A N -0.723 122.130 122.820 0.055 0.000 3.105 103 A HA 0.803 5.123 4.320 -0.000 0.000 0.297 103 A C 0.647 178.244 177.584 0.022 0.000 0.977 103 A CA 0.119 52.183 52.037 0.045 0.000 1.020 103 A CB -1.272 17.746 19.000 0.029 0.000 1.098 103 A HN 1.697 nan 8.150 nan 0.000 0.497 104 G N 0.215 109.021 108.800 0.009 0.000 2.525 104 G HA2 0.068 4.028 3.960 -0.000 0.000 0.685 104 G HA3 0.068 4.028 3.960 -0.000 0.000 0.685 104 G C -3.347 171.544 174.900 -0.015 0.000 1.290 104 G CA -0.821 44.276 45.100 -0.005 0.000 0.915 104 G HN 0.216 nan 8.290 nan 0.000 0.548 105 P HA 0.189 nan 4.420 nan 0.000 0.264 105 P C 0.196 177.499 177.300 0.005 0.000 1.183 105 P CA 0.572 63.686 63.100 0.023 0.000 0.763 105 P CB 0.141 31.861 31.700 0.034 0.000 0.807 106 N N 0.427 119.122 118.700 -0.007 0.000 2.738 106 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 106 N C -0.057 175.412 175.510 -0.069 0.000 1.047 106 N CA 1.524 54.545 53.050 -0.049 0.000 0.707 106 N CB -2.009 36.469 38.487 -0.014 0.000 0.937 106 N HN 0.585 nan 8.380 nan 0.000 0.545 107 T N -4.222 110.278 114.554 -0.090 0.000 3.339 107 T HA 0.133 4.483 4.350 -0.000 0.000 0.292 107 T C 0.281 174.910 174.700 -0.119 0.000 1.012 107 T CA -0.606 61.451 62.100 -0.073 0.000 0.937 107 T CB 0.410 69.262 68.868 -0.026 0.000 1.164 107 T HN 0.066 nan 8.240 nan 0.000 0.509 108 N N 1.593 120.114 118.700 -0.298 0.000 2.458 108 N HA 0.305 5.045 4.740 -0.000 0.000 0.258 108 N C 0.804 176.190 175.510 -0.207 0.000 1.219 108 N CA 0.705 53.505 53.050 -0.416 0.000 0.902 108 N CB 1.463 39.301 38.487 -1.081 0.000 1.076 108 N HN 0.574 nan 8.380 nan 0.000 0.455 109 G N 0.374 109.195 108.800 0.036 0.000 2.665 109 G HA2 0.057 4.017 3.960 -0.000 0.000 0.204 109 G HA3 0.057 4.017 3.960 -0.000 0.000 0.204 109 G C 0.629 175.720 174.900 0.318 0.000 1.883 109 G CA 0.128 45.336 45.100 0.180 0.000 0.734 109 G HN 0.541 nan 8.290 nan 0.000 0.811 110 S N -0.919 114.954 115.700 0.288 0.000 2.604 110 S HA 0.295 4.765 4.470 -0.000 0.000 0.235 110 S C 0.625 175.594 174.600 0.615 0.000 1.043 110 S CA -0.150 58.346 58.200 0.493 0.000 0.997 110 S CB 0.270 63.789 63.200 0.532 0.000 0.956 110 S HN 0.371 nan 8.310 nan 0.000 0.535 111 Q N 1.214 121.236 119.800 0.368 0.000 2.327 111 Q HA 0.556 4.896 4.340 -0.000 0.000 0.254 111 Q C -0.849 175.401 176.000 0.416 0.000 0.952 111 Q CA -0.198 55.771 55.803 0.277 0.000 0.884 111 Q CB 0.688 29.520 28.738 0.157 0.000 1.224 111 Q HN 0.652 nan 8.270 nan 0.000 0.422 112 F N -0.098 120.039 119.950 0.312 0.000 2.685 112 F HA 0.774 5.301 4.527 -0.000 0.000 0.315 112 F C -1.404 174.608 175.800 0.352 0.000 1.126 112 F CA -1.665 56.541 58.000 0.343 0.000 0.950 112 F CB 1.072 40.298 39.000 0.377 0.000 1.360 112 F HN 0.395 nan 8.300 nan 0.000 0.469 113 F N -0.020 120.123 119.950 0.323 0.000 2.588 113 F HA 0.837 5.363 4.527 -0.000 0.000 0.310 113 F C -1.697 174.226 175.800 0.205 0.000 1.082 113 F CA -2.006 56.091 58.000 0.162 0.000 0.929 113 F CB 1.358 40.323 39.000 -0.058 0.000 1.254 113 F HN 0.460 nan 8.300 nan 0.000 0.455 114 I N 2.884 123.641 120.570 0.312 0.000 2.339 114 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 114 I C -0.500 175.701 176.117 0.141 0.000 0.994 114 I CA -0.615 60.782 61.300 0.163 0.000 1.191 114 I CB 1.138 39.303 38.000 0.274 0.000 1.343 114 I HN 0.686 nan 8.210 nan 0.000 0.458 115 C N 3.839 123.194 119.300 0.091 0.000 2.644 115 C HA 0.218 4.678 4.460 -0.000 0.000 0.417 115 C C 1.758 176.801 174.990 0.088 0.000 1.304 115 C CA -0.262 58.827 59.018 0.118 0.000 2.035 115 C CB 0.210 28.028 27.740 0.131 0.000 2.673 115 C HN 0.883 nan 8.230 nan 0.000 0.602 116 T N -1.340 113.274 114.554 0.099 0.000 3.044 116 T HA 0.528 4.878 4.350 -0.000 0.000 0.260 116 T C 0.080 174.850 174.700 0.116 0.000 1.019 116 T CA 0.355 62.511 62.100 0.093 0.000 0.921 116 T CB 0.137 69.055 68.868 0.083 0.000 1.053 116 T HN 1.010 nan 8.240 nan 0.000 0.533 117 A N 0.895 123.803 122.820 0.148 0.000 2.602 117 A HA 0.699 5.019 4.320 -0.000 0.000 0.290 117 A C -1.072 176.593 177.584 0.134 0.000 1.114 117 A CA -1.143 50.988 52.037 0.157 0.000 0.683 117 A CB 1.206 20.341 19.000 0.226 0.000 1.281 117 A HN 0.227 nan 8.150 nan 0.000 0.416 118 K N 0.898 121.366 120.400 0.114 0.000 2.412 118 K HA 0.315 4.635 4.320 -0.000 0.000 0.284 118 K C -0.087 176.496 176.600 -0.029 0.000 1.046 118 K CA 0.847 57.175 56.287 0.069 0.000 0.999 118 K CB 0.189 32.737 32.500 0.080 0.000 0.941 118 K HN 0.724 nan 8.250 nan 0.000 0.474 119 T N 0.743 115.159 114.554 -0.230 0.000 3.377 119 T HA 0.129 4.479 4.350 -0.000 0.000 0.270 119 T C 0.782 174.942 174.700 -0.899 0.000 1.586 119 T CA -0.718 60.788 62.100 -0.989 0.000 1.487 119 T CB 0.700 69.070 68.868 -0.829 0.000 0.994 119 T HN 0.771 nan 8.240 nan 0.000 0.689 120 E N 1.002 120.968 120.200 -0.389 0.000 2.160 120 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 120 E C 1.340 177.891 176.600 -0.083 0.000 0.991 120 E CA 1.817 58.159 56.400 -0.097 0.000 0.810 120 E CB -0.170 29.581 29.700 0.084 0.000 0.742 120 E HN 0.972 nan 8.360 nan 0.000 0.466 121 W N -0.027 121.267 121.300 -0.009 0.000 2.468 121 W HA -0.047 4.613 4.660 -0.000 0.000 0.262 121 W C 1.132 177.633 176.519 -0.030 0.000 1.241 121 W CA 0.311 57.640 57.345 -0.027 0.000 1.232 121 W CB -0.384 29.045 29.460 -0.051 0.000 1.124 121 W HN -0.022 nan 8.180 nan 0.000 0.597 122 L N 0.906 121.855 121.223 -0.457 0.000 2.567 122 L HA 0.122 4.462 4.340 -0.000 0.000 0.225 122 L C 0.265 177.091 176.870 -0.072 0.000 1.119 122 L CA -0.163 54.489 54.840 -0.313 0.000 0.871 122 L CB -0.733 40.904 42.059 -0.702 0.000 1.036 122 L HN -0.243 nan 8.230 nan 0.000 0.459 123 D N 1.333 121.735 120.400 0.003 0.000 2.493 123 D HA 0.236 4.876 4.640 -0.000 0.000 0.240 123 D C 1.281 177.573 176.300 -0.014 0.000 1.142 123 D CA 1.378 55.476 54.000 0.164 0.000 0.872 123 D CB 1.059 41.939 40.800 0.133 0.000 1.173 123 D HN 0.280 nan 8.370 nan 0.000 0.467 124 G N 2.253 110.960 108.800 -0.156 0.000 2.176 124 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.253 124 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.253 124 G C 1.118 175.261 174.900 -1.262 0.000 0.979 124 G CA 0.597 45.232 45.100 -0.775 0.000 0.641 124 G HN 0.511 nan 8.290 nan 0.000 0.530 125 K N -0.590 119.498 120.400 -0.520 0.000 2.436 125 K HA 0.273 4.593 4.320 -0.000 0.000 0.198 125 K C 0.536 177.075 176.600 -0.101 0.000 1.174 125 K CA 0.191 56.297 56.287 -0.300 0.000 0.951 125 K CB 0.498 32.941 32.500 -0.093 0.000 1.040 125 K HN 0.540 nan 8.250 nan 0.000 0.536 126 H N 0.189 119.497 119.070 0.398 0.000 2.529 126 H HA 0.275 4.831 4.556 -0.000 0.000 0.348 126 H C -0.924 174.778 175.328 0.623 0.000 1.079 126 H CA -0.906 55.476 56.048 0.558 0.000 1.198 126 H CB 2.043 32.167 29.762 0.603 0.000 1.521 126 H HN -0.254 nan 8.280 nan 0.000 0.514 127 V N 4.461 124.678 119.914 0.506 0.000 2.415 127 V HA -0.013 4.107 4.120 -0.000 0.000 0.267 127 V C 0.628 176.885 176.094 0.272 0.000 1.042 127 V CA -0.343 62.118 62.300 0.269 0.000 1.000 127 V CB 0.557 32.398 31.823 0.030 0.000 1.015 127 V HN 0.424 nan 8.190 nan 0.000 0.478 128 V N 7.284 127.272 119.914 0.124 0.000 2.555 128 V HA 0.214 4.334 4.120 -0.000 0.000 0.286 128 V C 0.550 176.732 176.094 0.147 0.000 1.044 128 V CA 0.278 62.558 62.300 -0.033 0.000 1.026 128 V CB 0.610 32.288 31.823 -0.241 0.000 0.981 128 V HN 0.945 nan 8.190 nan 0.000 0.480 129 F N 1.893 121.795 119.950 -0.081 0.000 2.974 129 F HA 0.789 5.316 4.527 -0.000 0.000 0.357 129 F C 0.424 176.060 175.800 -0.274 0.000 1.114 129 F CA 0.007 57.969 58.000 -0.063 0.000 1.099 129 F CB 0.128 39.066 39.000 -0.103 0.000 1.205 129 F HN 0.569 nan 8.300 nan 0.000 0.535 130 G N 0.588 108.857 108.800 -0.884 0.000 2.550 130 G HA2 0.542 4.502 3.960 -0.000 0.000 0.293 130 G HA3 0.542 4.502 3.960 -0.000 0.000 0.293 130 G C -2.271 172.146 174.900 -0.805 0.000 1.402 130 G CA -1.042 43.331 45.100 -1.211 0.000 0.784 130 G HN 0.235 nan 8.290 nan 0.000 0.482 131 K N -0.278 119.730 120.400 -0.654 0.000 2.542 131 K HA 0.509 4.829 4.320 -0.000 0.000 0.259 131 K C -0.799 175.740 176.600 -0.101 0.000 0.932 131 K CA -0.682 55.469 56.287 -0.226 0.000 0.820 131 K CB 2.688 35.195 32.500 0.012 0.000 1.345 131 K HN 0.401 nan 8.250 nan 0.000 0.432 132 V N 5.061 124.960 119.914 -0.025 0.000 2.509 132 V HA -0.059 4.060 4.120 -0.000 0.000 0.297 132 V C 1.288 177.297 176.094 -0.142 0.000 1.014 132 V CA 0.791 63.007 62.300 -0.141 0.000 1.127 132 V CB 0.955 32.699 31.823 -0.132 0.000 0.925 132 V HN 0.815 nan 8.190 nan 0.000 0.480 133 K N 3.135 123.417 120.400 -0.196 0.000 2.056 133 K HA 0.134 4.454 4.320 -0.000 0.000 0.205 133 K C 0.594 177.123 176.600 -0.118 0.000 1.035 133 K CA 0.556 56.770 56.287 -0.121 0.000 0.955 133 K CB 0.346 32.783 32.500 -0.105 0.000 0.769 133 K HN 0.737 nan 8.250 nan 0.000 0.447 134 E N -1.920 118.183 120.200 -0.161 0.000 2.288 134 E HA 0.384 4.734 4.350 -0.000 0.000 0.268 134 E C -0.966 175.542 176.600 -0.153 0.000 0.885 134 E CA 0.116 56.442 56.400 -0.124 0.000 0.767 134 E CB 2.047 31.692 29.700 -0.091 0.000 1.220 134 E HN 0.390 nan 8.360 nan 0.000 0.427 135 G N 2.711 111.451 108.800 -0.099 0.000 2.165 135 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.226 135 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.226 135 G C 0.611 175.465 174.900 -0.077 0.000 1.035 135 G CA 0.386 45.437 45.100 -0.081 0.000 0.744 135 G HN 0.479 nan 8.290 nan 0.000 0.501 136 M N 1.770 121.330 119.600 -0.067 0.000 2.213 136 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 136 M C 2.461 178.750 176.300 -0.018 0.000 1.062 136 M CA 2.344 57.620 55.300 -0.041 0.000 1.105 136 M CB -0.496 32.086 32.600 -0.030 0.000 1.385 136 M HN 0.590 nan 8.290 nan 0.000 0.417 137 N N 0.462 119.152 118.700 -0.016 0.000 2.223 137 N HA -0.184 4.556 4.740 -0.000 0.000 0.185 137 N C 1.439 176.952 175.510 0.006 0.000 1.016 137 N CA 1.763 54.811 53.050 -0.004 0.000 0.863 137 N CB -0.826 37.659 38.487 -0.003 0.000 0.983 137 N HN 0.374 nan 8.380 nan 0.000 0.429 138 I N 0.863 121.435 120.570 0.003 0.000 2.353 138 I HA -0.081 4.088 4.170 -0.000 0.000 0.248 138 I C 2.361 178.489 176.117 0.019 0.000 1.119 138 I CA 0.412 61.725 61.300 0.021 0.000 1.417 138 I CB -1.042 36.970 38.000 0.021 0.000 1.078 138 I HN -0.033 nan 8.210 nan 0.000 0.421 139 V N 1.160 121.074 119.914 0.001 0.000 2.295 139 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 139 V C 2.454 178.550 176.094 0.004 0.000 1.049 139 V CA 1.668 63.964 62.300 -0.006 0.000 1.024 139 V CB -0.711 31.116 31.823 0.007 0.000 0.648 139 V HN 0.392 nan 8.190 nan 0.000 0.447 140 E N 0.262 120.468 120.200 0.010 0.000 2.118 140 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 140 E C 2.302 178.909 176.600 0.010 0.000 0.992 140 E CA 1.322 57.728 56.400 0.010 0.000 0.804 140 E CB -0.347 29.357 29.700 0.006 0.000 0.741 140 E HN 0.613 nan 8.360 nan 0.000 0.458 141 A N 0.793 123.631 122.820 0.030 0.000 1.898 141 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 141 A C 2.130 179.803 177.584 0.149 0.000 1.181 141 A CA 1.321 53.394 52.037 0.060 0.000 0.620 141 A CB -0.417 18.643 19.000 0.099 0.000 0.819 141 A HN 0.138 nan 8.150 nan 0.000 0.442 142 M N -1.048 118.641 119.600 0.147 0.000 2.108 142 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 142 M C 2.153 178.550 176.300 0.161 0.000 1.066 142 M CA 1.935 57.345 55.300 0.183 0.000 1.107 142 M CB -0.384 32.193 32.600 -0.038 0.000 1.356 142 M HN 0.567 nan 8.290 nan 0.000 0.406 143 E N 0.378 120.611 120.200 0.055 0.000 2.130 143 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 143 E C 1.930 178.538 176.600 0.013 0.000 0.998 143 E CA 1.258 57.678 56.400 0.033 0.000 0.806 143 E CB 0.059 29.771 29.700 0.021 0.000 0.738 143 E HN 0.439 nan 8.360 nan 0.000 0.459 144 R N -0.889 119.571 120.500 -0.066 0.000 2.280 144 R HA -0.070 4.270 4.340 -0.000 0.000 0.207 144 R C 1.275 177.405 176.300 -0.282 0.000 1.043 144 R CA 0.545 56.522 56.100 -0.205 0.000 1.006 144 R CB 0.009 30.114 30.300 -0.325 0.000 0.885 144 R HN 0.171 nan 8.270 nan 0.000 0.467 145 F N -0.369 119.585 119.950 0.007 0.000 2.797 145 F HA 0.201 4.728 4.527 -0.000 0.000 0.302 145 F C 1.597 177.408 175.800 0.020 0.000 1.130 145 F CA -0.140 57.868 58.000 0.013 0.000 1.387 145 F CB 0.121 39.128 39.000 0.012 0.000 1.107 145 F HN -0.039 nan 8.300 nan 0.000 0.577 146 G N -0.522 108.361 108.800 0.138 0.000 2.583 146 G HA2 0.571 4.531 3.960 -0.000 0.000 0.280 146 G HA3 0.571 4.531 3.960 -0.000 0.000 0.280 146 G C -0.639 174.306 174.900 0.074 0.000 1.376 146 G CA -0.107 45.056 45.100 0.105 0.000 1.043 146 G HN 0.181 nan 8.290 nan 0.000 0.538 147 S N -2.386 113.356 115.700 0.069 0.000 2.656 147 S HA 0.407 4.876 4.470 -0.000 0.000 0.273 147 S C 0.731 175.367 174.600 0.059 0.000 1.168 147 S CA -0.515 57.719 58.200 0.055 0.000 0.817 147 S CB 2.013 65.245 63.200 0.052 0.000 1.146 147 S HN 0.722 nan 8.310 nan 0.000 0.475 148 R N 1.737 122.264 120.500 0.045 0.000 2.105 148 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 148 R C 1.602 177.931 176.300 0.047 0.000 1.135 148 R CA 2.596 58.721 56.100 0.041 0.000 0.967 148 R CB -0.641 29.670 30.300 0.018 0.000 0.861 148 R HN 0.792 nan 8.270 nan 0.000 0.442 149 N N -1.103 117.624 118.700 0.045 0.000 2.353 149 N HA 0.084 4.824 4.740 -0.000 0.000 0.185 149 N C 0.968 176.516 175.510 0.064 0.000 1.098 149 N CA 1.010 54.089 53.050 0.047 0.000 0.872 149 N CB 0.664 39.173 38.487 0.037 0.000 0.970 149 N HN 0.417 nan 8.380 nan 0.000 0.467 150 G N 0.237 109.080 108.800 0.071 0.000 2.259 150 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 150 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 150 G C -0.095 174.848 174.900 0.072 0.000 1.001 150 G CA 0.045 45.188 45.100 0.073 0.000 0.627 150 G HN 0.527 nan 8.290 nan 0.000 0.501 151 K N 2.309 122.753 120.400 0.073 0.000 2.448 151 K HA 0.395 4.714 4.320 -0.000 0.000 0.278 151 K C 0.692 177.344 176.600 0.086 0.000 1.009 151 K CA 0.843 57.177 56.287 0.078 0.000 0.995 151 K CB 0.165 32.705 32.500 0.066 0.000 0.917 151 K HN 0.413 nan 8.250 nan 0.000 0.481 152 T N 0.153 114.764 114.554 0.094 0.000 2.837 152 T HA 0.149 4.498 4.350 -0.000 0.000 0.285 152 T C 1.067 175.833 174.700 0.111 0.000 0.984 152 T CA -0.792 61.377 62.100 0.114 0.000 1.049 152 T CB 1.635 70.570 68.868 0.112 0.000 0.947 152 T HN 0.521 nan 8.240 nan 0.000 0.472 153 S N 1.717 117.509 115.700 0.154 0.000 2.428 153 S HA 0.078 4.548 4.470 -0.000 0.000 0.230 153 S C 0.620 175.291 174.600 0.117 0.000 1.014 153 S CA 0.277 58.566 58.200 0.148 0.000 0.957 153 S CB -0.277 63.038 63.200 0.192 0.000 0.784 153 S HN 0.709 nan 8.310 nan 0.000 0.499 154 K N 0.953 121.398 120.400 0.075 0.000 2.477 154 K HA 0.375 4.695 4.320 -0.000 0.000 0.255 154 K C -1.071 175.475 176.600 -0.089 0.000 0.952 154 K CA -0.722 55.528 56.287 -0.062 0.000 0.826 154 K CB 1.376 33.731 32.500 -0.242 0.000 1.331 154 K HN -0.098 nan 8.250 nan 0.000 0.437 155 K N 2.260 122.615 120.400 -0.074 0.000 2.351 155 K HA 0.121 4.441 4.320 -0.000 0.000 0.287 155 K C -0.124 176.433 176.600 -0.071 0.000 1.068 155 K CA -0.033 56.230 56.287 -0.041 0.000 0.998 155 K CB 0.105 32.588 32.500 -0.029 0.000 0.968 155 K HN 0.350 nan 8.250 nan 0.000 0.464 156 I N 3.805 124.366 120.570 -0.015 0.000 2.312 156 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 156 I C 0.543 176.750 176.117 0.151 0.000 1.031 156 I CA -0.053 61.256 61.300 0.016 0.000 1.293 156 I CB 0.857 38.876 38.000 0.032 0.000 1.403 156 I HN 0.388 nan 8.210 nan 0.000 0.484 157 T N 6.859 121.481 114.554 0.114 0.000 2.907 157 T HA 0.592 4.942 4.350 -0.000 0.000 0.292 157 T C 0.222 174.996 174.700 0.123 0.000 1.043 157 T CA -0.435 61.735 62.100 0.117 0.000 1.003 157 T CB 2.173 71.067 68.868 0.043 0.000 1.084 157 T HN 0.247 nan 8.240 nan 0.000 0.483 158 I N 2.718 123.321 120.570 0.055 0.000 2.256 158 I HA 0.271 4.441 4.170 -0.000 0.000 0.294 158 I C 1.471 177.580 176.117 -0.015 0.000 1.127 158 I CA -0.393 60.885 61.300 -0.037 0.000 1.247 158 I CB 0.715 38.531 38.000 -0.305 0.000 1.460 158 I HN 0.838 nan 8.210 nan 0.000 0.511 159 A N 4.139 126.980 122.820 0.035 0.000 1.902 159 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 159 A C 0.755 178.366 177.584 0.046 0.000 1.181 159 A CA 1.483 53.544 52.037 0.041 0.000 0.623 159 A CB -0.115 18.920 19.000 0.057 0.000 0.818 159 A HN 0.647 nan 8.150 nan 0.000 0.443 160 D N -3.450 116.997 120.400 0.078 0.000 2.602 160 D HA 0.540 5.180 4.640 -0.000 0.000 0.236 160 D C -1.129 175.191 176.300 0.033 0.000 1.209 160 D CA 0.202 54.257 54.000 0.092 0.000 0.831 160 D CB 2.012 42.934 40.800 0.203 0.000 1.478 160 D HN 0.608 nan 8.370 nan 0.000 0.438 161 C N 0.564 119.759 119.300 -0.175 0.000 3.307 161 C HA 1.097 5.557 4.460 -0.000 0.000 0.333 161 C C 0.037 174.565 174.990 -0.770 0.000 1.291 161 C CA 0.019 58.668 59.018 -0.614 0.000 1.273 161 C CB 1.057 28.685 27.740 -0.188 0.000 1.580 161 C HN 0.860 nan 8.230 nan 0.000 0.481 162 G N 0.425 108.520 108.800 -1.174 0.000 2.348 162 G HA2 0.500 4.459 3.960 -0.000 0.000 0.296 162 G HA3 0.500 4.459 3.960 -0.000 0.000 0.296 162 G C -2.320 172.489 174.900 -0.152 0.000 1.258 162 G CA -0.491 44.351 45.100 -0.429 0.000 0.868 162 G HN 1.057 nan 8.290 nan 0.000 0.488 163 Q N -0.429 119.435 119.800 0.106 0.000 2.241 163 Q HA 0.598 4.938 4.340 -0.000 0.000 0.254 163 Q C 0.580 176.740 176.000 0.267 0.000 0.917 163 Q CA -0.603 55.299 55.803 0.166 0.000 0.919 163 Q CB 1.546 30.332 28.738 0.082 0.000 1.237 163 Q HN 0.425 nan 8.270 nan 0.000 0.434 164 L N 2.231 123.598 121.223 0.241 0.000 2.354 164 L HA 0.177 4.517 4.340 -0.000 0.000 0.212 164 L C 0.521 177.442 176.870 0.084 0.000 1.091 164 L CA 0.497 55.430 54.840 0.154 0.000 0.828 164 L CB 0.124 42.256 42.059 0.122 0.000 0.973 164 L HN 0.782 nan 8.230 nan 0.000 0.461 165 E N 0.000 120.248 120.200 0.080 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.431 56.400 0.052 0.000 0.976 165 E CB 0.000 29.721 29.700 0.036 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440