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 1yrp_1_A DATA FIRST_RESID 2 DATA SEQUENCE STFRQEDVED HYEMGEELGS GQFAIVRKCR QKGTGKEYAA KFIKKRRLSS DATA SEQUENCE SRRGVSREEI EREVNILREI RHPNIITLHD IFENKTDVVL ILELVSGGEL DATA SEQUENCE FDFLAEKESL TEDEATQFLK QILDGVHYLH SKRIAHFDLK PENIMLLDKN DATA SEQUENCE VPNPRIKLID FGIAHKIEAG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGET KQETLTNISA VNYDFDEEYF SNTSELAKDF DATA SEQUENCE IRRLLVKDPK RRMXIAQSLE HSWIKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.399 174.600 -0.335 0.000 1.055 2 S CA 0.000 58.105 58.200 -0.158 0.000 1.107 2 S CB 0.000 63.164 63.200 -0.061 0.000 0.593 3 T N 3.202 117.587 114.554 -0.281 0.000 2.928 3 T HA 0.669 5.017 4.350 -0.005 0.000 0.296 3 T C -1.286 173.332 174.700 -0.137 0.000 1.000 3 T CA -0.312 61.592 62.100 -0.327 0.000 0.989 3 T CB 0.452 69.223 68.868 -0.162 0.000 1.005 3 T HN 0.352 nan 8.240 nan 0.000 0.442 4 F N 0.964 120.872 119.950 -0.070 0.000 2.410 4 F HA 0.552 5.079 4.527 -0.000 0.000 0.324 4 F C 1.234 176.960 175.800 -0.124 0.000 1.093 4 F CA -1.998 55.938 58.000 -0.106 0.000 1.028 4 F CB 0.444 39.397 39.000 -0.079 0.000 1.309 4 F HN 0.252 nan 8.300 nan 0.000 0.499 5 R N 0.649 121.144 120.500 -0.009 0.000 2.402 5 R HA 0.098 4.435 4.340 -0.005 0.000 0.331 5 R C -0.538 175.784 176.300 0.036 0.000 1.040 5 R CA -0.228 55.794 56.100 -0.131 0.000 0.980 5 R CB -0.179 29.799 30.300 -0.537 0.000 0.967 5 R HN 0.413 nan 8.270 nan 0.000 0.440 6 Q N 2.732 122.567 119.800 0.060 0.000 3.004 6 Q HA 0.048 4.385 4.340 -0.005 0.000 0.256 6 Q C -0.764 175.322 176.000 0.143 0.000 1.387 6 Q CA 0.678 56.542 55.803 0.102 0.000 0.962 6 Q CB 0.112 28.885 28.738 0.058 0.000 1.676 6 Q HN 0.463 nan 8.270 nan 0.000 0.568 7 E N -0.441 119.906 120.200 0.245 0.000 2.429 7 E HA 0.210 4.558 4.350 -0.005 0.000 0.276 7 E C -1.396 175.412 176.600 0.346 0.000 0.953 7 E CA -0.988 55.599 56.400 0.312 0.000 0.787 7 E CB 1.318 31.266 29.700 0.414 0.000 1.307 7 E HN 0.109 nan 8.360 nan 0.000 0.458 8 D N 1.178 121.725 120.400 0.246 0.000 2.339 8 D HA 0.004 4.641 4.640 -0.005 0.000 0.256 8 D C 0.613 176.953 176.300 0.066 0.000 1.214 8 D CA 0.165 54.248 54.000 0.138 0.000 0.877 8 D CB 1.625 42.471 40.800 0.078 0.000 1.111 8 D HN 0.240 nan 8.370 nan 0.000 0.478 9 V N 4.854 124.676 119.914 -0.154 0.000 2.490 9 V HA -0.175 3.942 4.120 -0.005 0.000 0.250 9 V C 1.696 177.673 176.094 -0.194 0.000 1.061 9 V CA 1.662 63.608 62.300 -0.589 0.000 1.064 9 V CB -0.234 31.202 31.823 -0.645 0.000 0.670 9 V HN 0.537 nan 8.190 nan 0.000 0.461 10 E N -0.043 120.122 120.200 -0.057 0.000 2.265 10 E HA -0.208 4.139 4.350 -0.005 0.000 0.196 10 E C 1.815 178.383 176.600 -0.052 0.000 0.996 10 E CA 1.406 57.800 56.400 -0.010 0.000 0.832 10 E CB -0.382 29.326 29.700 0.013 0.000 0.756 10 E HN 0.689 nan 8.360 nan 0.000 0.491 11 D N -0.166 120.165 120.400 -0.114 0.000 2.178 11 D HA -0.101 4.537 4.640 -0.005 0.000 0.202 11 D C 1.542 177.579 176.300 -0.439 0.000 0.974 11 D CA 1.002 54.827 54.000 -0.293 0.000 0.841 11 D CB -0.060 40.485 40.800 -0.426 0.000 0.953 11 D HN 0.435 nan 8.370 nan 0.000 0.478 12 H N -2.405 116.643 119.070 -0.037 0.000 2.885 12 H HA 0.164 4.717 4.556 -0.005 0.000 0.260 12 H C -0.147 174.923 175.328 -0.429 0.000 0.985 12 H CA 0.159 56.113 56.048 -0.156 0.000 1.210 12 H CB 0.887 30.645 29.762 -0.007 0.000 1.466 12 H HN 0.143 nan 8.280 nan 0.000 0.493 13 Y N 1.159 121.446 120.300 -0.022 0.000 2.421 13 Y HA 0.259 4.806 4.550 -0.005 0.000 0.339 13 Y C -0.084 175.802 175.900 -0.023 0.000 0.996 13 Y CA -0.891 57.190 58.100 -0.031 0.000 1.046 13 Y CB 2.063 40.472 38.460 -0.086 0.000 1.226 13 Y HN -0.105 nan 8.280 nan 0.000 0.445 14 E N 3.057 123.337 120.200 0.132 0.000 2.200 14 E HA 0.340 4.687 4.350 -0.005 0.000 0.283 14 E C -0.851 175.817 176.600 0.112 0.000 1.015 14 E CA -0.693 55.761 56.400 0.090 0.000 0.819 14 E CB 1.124 30.858 29.700 0.057 0.000 1.081 14 E HN 0.459 nan 8.360 nan 0.000 0.397 15 M N 1.570 121.229 119.600 0.098 0.000 2.359 15 M HA 0.475 4.952 4.480 -0.005 0.000 0.322 15 M C 0.457 176.801 176.300 0.073 0.000 1.166 15 M CA 0.136 55.499 55.300 0.105 0.000 1.067 15 M CB 1.742 34.414 32.600 0.121 0.000 1.523 15 M HN 0.641 nan 8.290 nan 0.000 0.467 16 G N -0.494 108.349 108.800 0.072 0.000 2.529 16 G HA2 0.233 4.190 3.960 -0.005 0.000 0.238 16 G HA3 0.233 4.190 3.960 -0.005 0.000 0.238 16 G C -1.276 173.652 174.900 0.048 0.000 1.207 16 G CA -0.840 44.290 45.100 0.050 0.000 0.928 16 G HN 0.700 nan 8.290 nan 0.000 0.495 17 E N 0.842 121.066 120.200 0.040 0.000 3.556 17 E HA -0.156 4.191 4.350 -0.005 0.000 0.291 17 E C 0.202 176.829 176.600 0.045 0.000 0.761 17 E CA 0.618 57.041 56.400 0.038 0.000 1.045 17 E CB -0.027 29.696 29.700 0.038 0.000 0.825 17 E HN 0.405 nan 8.360 nan 0.000 0.541 18 E N 4.134 124.356 120.200 0.036 0.000 2.338 18 E HA 0.089 4.436 4.350 -0.005 0.000 0.272 18 E C 0.243 176.869 176.600 0.043 0.000 1.029 18 E CA -0.343 56.081 56.400 0.040 0.000 0.872 18 E CB 0.705 30.419 29.700 0.023 0.000 1.015 18 E HN 0.561 nan 8.360 nan 0.000 0.417 19 L N 3.040 124.295 121.223 0.053 0.000 2.814 19 L HA 0.383 4.720 4.340 -0.005 0.000 0.183 19 L C 1.303 178.201 176.870 0.046 0.000 1.362 19 L CA 0.103 54.974 54.840 0.051 0.000 1.674 19 L CB -0.587 41.506 42.059 0.058 0.000 1.673 19 L HN 0.625 nan 8.230 nan 0.000 0.869 20 G N -0.775 108.055 108.800 0.049 0.000 2.634 20 G HA2 0.337 4.294 3.960 -0.005 0.000 0.255 20 G HA3 0.337 4.294 3.960 -0.005 0.000 0.255 20 G C -0.532 174.389 174.900 0.034 0.000 1.205 20 G CA -0.116 45.007 45.100 0.039 0.000 0.884 20 G HN 0.269 nan 8.290 nan 0.000 0.549 21 S N -0.175 115.536 115.700 0.018 0.000 2.317 21 S HA 0.452 4.919 4.470 -0.005 0.000 0.144 21 S C 0.692 175.286 174.600 -0.011 0.000 1.660 21 S CA -0.285 57.920 58.200 0.008 0.000 1.273 21 S CB 0.739 63.938 63.200 -0.001 0.000 1.330 21 S HN 1.020 nan 8.310 nan 0.000 0.395 22 G N 0.890 109.690 108.800 0.000 0.000 2.683 22 G HA2 0.186 4.144 3.960 -0.005 0.000 0.260 22 G HA3 0.186 4.144 3.960 -0.005 0.000 0.260 22 G C 0.683 175.533 174.900 -0.083 0.000 1.238 22 G CA -0.088 44.997 45.100 -0.025 0.000 0.934 22 G HN 0.532 nan 8.290 nan 0.000 0.534 23 Q N -1.033 118.661 119.800 -0.177 0.000 1.917 23 Q HA -0.099 4.238 4.340 -0.005 0.000 0.205 23 Q C 1.819 177.533 176.000 -0.477 0.000 0.988 23 Q CA 2.025 57.570 55.803 -0.430 0.000 0.851 23 Q CB -0.190 28.129 28.738 -0.699 0.000 0.916 23 Q HN 0.561 nan 8.270 nan 0.000 0.424 24 F N -0.338 119.640 119.950 0.047 0.000 2.695 24 F HA 0.438 4.967 4.527 0.002 0.000 0.303 24 F C 0.284 176.124 175.800 0.067 0.000 1.091 24 F CA -0.187 57.845 58.000 0.052 0.000 1.300 24 F CB 0.328 39.362 39.000 0.056 0.000 1.071 24 F HN 0.005 nan 8.300 nan 0.000 0.578 25 A N 1.562 124.482 122.820 0.167 0.000 2.290 25 A HA 0.727 5.044 4.320 -0.005 0.000 0.310 25 A C -0.432 177.221 177.584 0.116 0.000 1.202 25 A CA -0.360 51.768 52.037 0.151 0.000 0.837 25 A CB 0.108 19.182 19.000 0.123 0.000 1.139 25 A HN 0.260 nan 8.150 nan 0.000 0.509 26 I N 3.060 123.726 120.570 0.160 0.000 2.418 26 I HA 0.354 4.521 4.170 -0.005 0.000 0.287 26 I C -0.660 175.584 176.117 0.212 0.000 1.008 26 I CA -0.814 60.566 61.300 0.133 0.000 1.104 26 I CB 1.925 39.962 38.000 0.061 0.000 1.264 26 I HN 0.292 nan 8.210 nan 0.000 0.438 27 V N 6.548 126.550 119.914 0.146 0.000 2.472 27 V HA 0.548 4.665 4.120 -0.005 0.000 0.290 27 V C 0.105 176.287 176.094 0.148 0.000 1.037 27 V CA -0.597 61.793 62.300 0.149 0.000 0.908 27 V CB 1.539 33.419 31.823 0.095 0.000 0.985 27 V HN 0.686 nan 8.190 nan 0.000 0.454 28 R N 2.289 122.897 120.500 0.179 0.000 2.621 28 R HA 0.420 4.757 4.340 -0.005 0.000 0.284 28 R C -0.715 175.657 176.300 0.119 0.000 0.998 28 R CA -0.950 55.240 56.100 0.151 0.000 0.895 28 R CB 2.497 32.922 30.300 0.210 0.000 1.195 28 R HN 0.639 nan 8.270 nan 0.000 0.450 29 K N 2.820 123.275 120.400 0.093 0.000 2.379 29 K HA 0.178 4.495 4.320 -0.005 0.000 0.284 29 K C -0.349 176.311 176.600 0.100 0.000 1.044 29 K CA -0.148 56.190 56.287 0.084 0.000 0.974 29 K CB 0.311 32.850 32.500 0.065 0.000 0.962 29 K HN 0.703 nan 8.250 nan 0.000 0.474 30 C N 2.123 121.495 119.300 0.120 0.000 3.108 30 C HA 0.743 5.200 4.460 -0.005 0.000 0.321 30 C C -1.007 174.106 174.990 0.205 0.000 1.357 30 C CA -1.197 57.914 59.018 0.155 0.000 1.562 30 C CB 1.614 29.446 27.740 0.152 0.000 2.003 30 C HN 1.010 nan 8.230 nan 0.000 0.460 31 R N 0.986 121.621 120.500 0.227 0.000 2.502 31 R HA 0.409 4.747 4.340 -0.005 0.000 0.300 31 R C -0.880 175.530 176.300 0.183 0.000 0.984 31 R CA -0.169 56.049 56.100 0.196 0.000 0.882 31 R CB 1.489 31.850 30.300 0.103 0.000 1.180 31 R HN 0.958 nan 8.270 nan 0.000 0.444 32 Q N 3.284 123.198 119.800 0.189 0.000 2.313 32 Q HA 0.040 4.378 4.340 -0.005 0.000 0.266 32 Q C 0.102 176.032 176.000 -0.116 0.000 0.989 32 Q CA 0.346 56.073 55.803 -0.128 0.000 0.890 32 Q CB 1.120 29.843 28.738 -0.024 0.000 1.200 32 Q HN 0.570 nan 8.270 nan 0.000 0.396 33 K N 2.728 123.005 120.400 -0.205 0.000 2.116 33 K HA -0.036 4.281 4.320 -0.005 0.000 0.203 33 K C 1.699 178.257 176.600 -0.069 0.000 1.052 33 K CA 0.973 57.197 56.287 -0.104 0.000 0.952 33 K CB 0.023 32.459 32.500 -0.107 0.000 0.729 33 K HN 0.860 nan 8.250 nan 0.000 0.446 34 G N 0.997 109.748 108.800 -0.082 0.000 2.448 34 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.219 34 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.219 34 G C 1.539 176.432 174.900 -0.012 0.000 1.127 34 G CA 1.718 46.798 45.100 -0.033 0.000 0.766 34 G HN 0.450 nan 8.290 nan 0.000 0.552 35 T N -5.172 109.378 114.554 -0.008 0.000 3.028 35 T HA 0.420 4.767 4.350 -0.005 0.000 0.250 35 T C 1.858 176.568 174.700 0.017 0.000 0.979 35 T CA 1.026 63.135 62.100 0.016 0.000 1.004 35 T CB 0.508 69.401 68.868 0.042 0.000 1.120 35 T HN 1.351 nan 8.240 nan 0.000 0.482 36 G N 1.465 110.277 108.800 0.020 0.000 2.195 36 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.224 36 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.224 36 G C 0.027 174.950 174.900 0.039 0.000 0.990 36 G CA 0.111 45.226 45.100 0.024 0.000 0.639 36 G HN 0.809 nan 8.290 nan 0.000 0.514 37 K N 1.775 122.210 120.400 0.059 0.000 2.436 37 K HA 0.390 4.707 4.320 -0.005 0.000 0.275 37 K C 0.424 177.059 176.600 0.057 0.000 0.999 37 K CA 0.313 56.613 56.287 0.022 0.000 0.980 37 K CB 0.213 32.731 32.500 0.029 0.000 0.919 37 K HN 0.406 nan 8.250 nan 0.000 0.484 38 E N 2.749 122.903 120.200 -0.077 0.000 2.249 38 E HA 0.192 4.540 4.350 -0.005 0.000 0.280 38 E C -0.926 175.558 176.600 -0.194 0.000 1.016 38 E CA -0.427 55.961 56.400 -0.021 0.000 0.830 38 E CB 0.834 30.518 29.700 -0.026 0.000 1.081 38 E HN 0.432 nan 8.360 nan 0.000 0.395 39 Y N -0.121 120.211 120.300 0.053 0.000 2.665 39 Y HA 0.568 5.115 4.550 -0.004 0.000 0.336 39 Y C -0.311 175.591 175.900 0.002 0.000 1.085 39 Y CA -1.118 56.994 58.100 0.019 0.000 1.096 39 Y CB 1.809 40.273 38.460 0.007 0.000 1.301 39 Y HN 0.515 nan 8.280 nan 0.000 0.493 40 A N 0.900 123.817 122.820 0.162 0.000 2.291 40 A HA 0.797 5.114 4.320 -0.005 0.000 0.311 40 A C -1.054 176.542 177.584 0.020 0.000 1.224 40 A CA -0.529 51.556 52.037 0.081 0.000 0.821 40 A CB 0.011 19.052 19.000 0.069 0.000 1.172 40 A HN 0.743 nan 8.150 nan 0.000 0.494 41 A N 2.924 125.734 122.820 -0.016 0.000 2.260 41 A HA 0.599 4.916 4.320 -0.005 0.000 0.314 41 A C 0.064 177.598 177.584 -0.084 0.000 1.257 41 A CA -0.510 51.440 52.037 -0.144 0.000 0.871 41 A CB 0.328 19.190 19.000 -0.230 0.000 1.166 41 A HN 0.743 nan 8.150 nan 0.000 0.522 42 K N 3.448 123.768 120.400 -0.134 0.000 2.281 42 K HA 0.442 4.759 4.320 -0.005 0.000 0.272 42 K C -1.627 174.916 176.600 -0.096 0.000 1.048 42 K CA -0.297 55.973 56.287 -0.028 0.000 0.898 42 K CB 0.297 32.795 32.500 -0.002 0.000 1.128 42 K HN 0.543 nan 8.250 nan 0.000 0.460 43 F N 5.193 125.154 119.950 0.018 0.000 2.421 43 F HA 0.281 4.804 4.527 -0.007 0.000 0.358 43 F C 0.155 175.988 175.800 0.055 0.000 1.115 43 F CA -0.496 57.522 58.000 0.030 0.000 1.160 43 F CB 0.563 39.581 39.000 0.029 0.000 1.123 43 F HN 0.336 nan 8.300 nan 0.000 0.508 44 I N 4.276 124.958 120.570 0.186 0.000 2.328 44 I HA 0.208 4.375 4.170 -0.005 0.000 0.287 44 I C -0.046 176.171 176.117 0.167 0.000 1.012 44 I CA -0.758 60.642 61.300 0.167 0.000 1.195 44 I CB 1.109 39.174 38.000 0.109 0.000 1.350 44 I HN 0.323 nan 8.210 nan 0.000 0.464 45 K N 5.935 126.441 120.400 0.178 0.000 2.401 45 K HA 0.199 4.516 4.320 -0.005 0.000 0.278 45 K C -0.298 176.342 176.600 0.068 0.000 1.018 45 K CA 0.176 56.543 56.287 0.133 0.000 0.981 45 K CB 0.453 33.040 32.500 0.145 0.000 0.933 45 K HN 0.352 nan 8.250 nan 0.000 0.477 46 K N 3.249 123.681 120.400 0.054 0.000 2.172 46 K HA 0.177 4.494 4.320 -0.005 0.000 0.276 46 K C -0.210 176.377 176.600 -0.022 0.000 1.013 46 K CA -0.708 55.591 56.287 0.020 0.000 0.913 46 K CB 1.107 33.633 32.500 0.044 0.000 1.055 46 K HN 0.498 nan 8.250 nan 0.000 0.461 47 R N 3.295 123.759 120.500 -0.060 0.000 2.473 47 R HA -0.066 4.272 4.340 -0.005 0.000 0.315 47 R C 0.523 176.803 176.300 -0.035 0.000 0.972 47 R CA 0.169 56.223 56.100 -0.077 0.000 1.047 47 R CB 0.279 30.528 30.300 -0.084 0.000 0.932 47 R HN 0.441 nan 8.270 nan 0.000 0.411 48 R N 3.109 123.593 120.500 -0.026 0.000 2.240 48 R HA 0.117 4.454 4.340 -0.005 0.000 0.123 48 R C 0.379 176.674 176.300 -0.008 0.000 0.659 48 R CA -0.343 55.752 56.100 -0.008 0.000 1.732 48 R CB -0.679 29.621 30.300 0.001 0.000 0.775 48 R HN 0.696 nan 8.270 nan 0.000 0.653 49 L N 0.405 121.626 121.223 -0.003 0.000 2.628 49 L HA -0.133 4.205 4.340 -0.005 0.000 0.292 49 L C 1.514 178.380 176.870 -0.007 0.000 1.250 49 L CA 0.369 55.208 54.840 -0.003 0.000 0.892 49 L CB 0.134 42.192 42.059 -0.000 0.000 1.138 49 L HN 0.553 nan 8.230 nan 0.000 0.502 50 S N 2.980 118.676 115.700 -0.007 0.000 2.412 50 S HA -0.313 4.154 4.470 -0.005 0.000 0.311 50 S C 1.028 175.621 174.600 -0.012 0.000 1.182 50 S CA 2.324 60.518 58.200 -0.009 0.000 1.365 50 S CB -0.728 62.468 63.200 -0.007 0.000 1.295 50 S HN 1.146 nan 8.310 nan 0.000 0.463 51 S N 0.575 116.269 115.700 -0.010 0.000 2.473 51 S HA 0.695 5.163 4.470 -0.005 0.000 0.312 51 S C -0.416 174.177 174.600 -0.012 0.000 1.087 51 S CA -0.224 57.969 58.200 -0.011 0.000 1.077 51 S CB 1.068 64.263 63.200 -0.008 0.000 1.065 51 S HN 0.529 nan 8.310 nan 0.000 0.510 52 S N 1.632 117.320 115.700 -0.020 0.000 2.643 52 S HA 0.671 5.138 4.470 -0.005 0.000 0.270 52 S C -0.073 174.503 174.600 -0.041 0.000 1.166 52 S CA -0.807 57.380 58.200 -0.022 0.000 0.815 52 S CB 1.187 64.375 63.200 -0.020 0.000 1.139 52 S HN 0.793 nan 8.310 nan 0.000 0.472 53 R N 1.137 121.616 120.500 -0.035 0.000 2.582 53 R HA 0.312 4.649 4.340 -0.005 0.000 0.285 53 R C -0.486 175.770 176.300 -0.074 0.000 0.940 53 R CA -0.203 55.864 56.100 -0.055 0.000 1.072 53 R CB -0.513 29.802 30.300 0.026 0.000 1.527 53 R HN 0.413 nan 8.270 nan 0.000 0.538 54 R N 1.855 122.348 120.500 -0.012 0.000 2.441 54 R HA 0.479 4.816 4.340 -0.005 0.000 0.300 54 R C -0.124 176.118 176.300 -0.098 0.000 1.284 54 R CA 1.214 57.343 56.100 0.049 0.000 1.069 54 R CB 0.328 30.678 30.300 0.083 0.000 1.087 54 R HN 0.579 nan 8.270 nan 0.000 0.519 55 G N -0.016 108.531 108.800 -0.422 0.000 2.406 55 G HA2 -0.092 3.866 3.960 -0.005 0.000 0.680 55 G HA3 -0.092 3.866 3.960 -0.005 0.000 0.680 55 G C -1.240 173.223 174.900 -0.729 0.000 1.338 55 G CA -1.126 43.711 45.100 -0.438 0.000 0.941 55 G HN 0.265 nan 8.290 nan 0.000 0.633 56 V N 0.729 120.401 119.914 -0.403 0.000 2.644 56 V HA 0.658 4.775 4.120 -0.005 0.000 0.295 56 V C 1.436 177.458 176.094 -0.120 0.000 1.053 56 V CA 0.292 62.441 62.300 -0.252 0.000 0.987 56 V CB 1.511 33.309 31.823 -0.042 0.000 1.006 56 V HN 1.562 nan 8.190 nan 0.000 0.472 57 S N 4.154 119.806 115.700 -0.080 0.000 2.572 57 S HA 0.104 4.571 4.470 -0.005 0.000 0.279 57 S C 1.315 175.920 174.600 0.007 0.000 1.341 57 S CA -0.190 57.991 58.200 -0.031 0.000 1.043 57 S CB 0.685 63.879 63.200 -0.010 0.000 0.887 57 S HN 0.716 nan 8.310 nan 0.000 0.516 58 R N 2.041 122.549 120.500 0.012 0.000 2.083 58 R HA -0.113 4.224 4.340 -0.005 0.000 0.237 58 R C 2.140 178.465 176.300 0.042 0.000 1.137 58 R CA 2.362 58.481 56.100 0.032 0.000 0.951 58 R CB -1.161 29.144 30.300 0.008 0.000 0.851 58 R HN 0.978 nan 8.270 nan 0.000 0.434 59 E N 0.354 120.570 120.200 0.027 0.000 2.118 59 E HA -0.198 4.149 4.350 -0.005 0.000 0.195 59 E C 1.539 178.165 176.600 0.044 0.000 0.992 59 E CA 1.394 57.813 56.400 0.032 0.000 0.804 59 E CB 0.094 29.813 29.700 0.031 0.000 0.741 59 E HN 0.475 nan 8.360 nan 0.000 0.458 60 E N -0.068 120.162 120.200 0.049 0.000 2.152 60 E HA -0.126 4.222 4.350 -0.005 0.000 0.192 60 E C 2.118 178.747 176.600 0.049 0.000 0.983 60 E CA 0.705 57.135 56.400 0.050 0.000 0.818 60 E CB 0.046 29.787 29.700 0.068 0.000 0.758 60 E HN 0.386 nan 8.360 nan 0.000 0.467 61 I N 1.336 121.949 120.570 0.072 0.000 2.286 61 I HA -0.222 3.946 4.170 -0.005 0.000 0.245 61 I C 2.158 178.347 176.117 0.119 0.000 1.104 61 I CA 1.084 62.440 61.300 0.094 0.000 1.397 61 I CB -0.183 37.898 38.000 0.136 0.000 1.072 61 I HN 0.055 nan 8.210 nan 0.000 0.417 62 E N 0.760 121.056 120.200 0.160 0.000 2.058 62 E HA -0.293 4.055 4.350 -0.005 0.000 0.194 62 E C 2.212 178.860 176.600 0.081 0.000 0.997 62 E CA 1.214 57.730 56.400 0.194 0.000 0.801 62 E CB -0.271 29.502 29.700 0.122 0.000 0.746 62 E HN 0.361 nan 8.360 nan 0.000 0.450 63 R N 1.437 121.953 120.500 0.027 0.000 2.113 63 R HA -0.273 4.064 4.340 -0.005 0.000 0.244 63 R C 2.240 178.513 176.300 -0.045 0.000 1.142 63 R CA 2.139 58.219 56.100 -0.033 0.000 0.953 63 R CB -0.165 30.079 30.300 -0.093 0.000 0.860 63 R HN 0.200 nan 8.270 nan 0.000 0.438 64 E N -0.344 119.841 120.200 -0.025 0.000 2.072 64 E HA -0.150 4.197 4.350 -0.005 0.000 0.191 64 E C 1.910 178.473 176.600 -0.062 0.000 0.985 64 E CA 1.541 57.927 56.400 -0.023 0.000 0.801 64 E CB 0.102 29.810 29.700 0.012 0.000 0.750 64 E HN 0.286 nan 8.360 nan 0.000 0.452 65 V N 2.160 122.039 119.914 -0.059 0.000 2.255 65 V HA -0.308 3.809 4.120 -0.005 0.000 0.247 65 V C 2.121 178.168 176.094 -0.078 0.000 1.051 65 V CA 2.012 64.249 62.300 -0.104 0.000 1.018 65 V CB -0.805 30.939 31.823 -0.132 0.000 0.641 65 V HN 0.341 nan 8.190 nan 0.000 0.445 66 N N 0.202 118.883 118.700 -0.032 0.000 2.091 66 N HA -0.185 4.552 4.740 -0.005 0.000 0.193 66 N C 1.746 177.210 175.510 -0.077 0.000 1.021 66 N CA 1.891 54.919 53.050 -0.037 0.000 0.862 66 N CB -0.424 38.051 38.487 -0.021 0.000 1.018 66 N HN 0.464 nan 8.380 nan 0.000 0.429 67 I N 0.813 121.319 120.570 -0.106 0.000 2.252 67 I HA -0.194 3.973 4.170 -0.005 0.000 0.245 67 I C 2.020 177.992 176.117 -0.241 0.000 1.102 67 I CA 0.688 61.894 61.300 -0.157 0.000 1.385 67 I CB -0.146 37.762 38.000 -0.153 0.000 1.064 67 I HN 0.029 nan 8.210 nan 0.000 0.414 68 L N -0.002 121.058 121.223 -0.272 0.000 2.131 68 L HA -0.171 4.166 4.340 -0.005 0.000 0.210 68 L C 2.685 179.456 176.870 -0.165 0.000 1.092 68 L CA 1.160 55.827 54.840 -0.287 0.000 0.759 68 L CB -0.560 41.358 42.059 -0.235 0.000 0.903 68 L HN 0.156 nan 8.230 nan 0.000 0.435 69 R N 0.177 120.605 120.500 -0.121 0.000 2.070 69 R HA -0.160 4.177 4.340 -0.005 0.000 0.233 69 R C 2.218 178.485 176.300 -0.055 0.000 1.137 69 R CA 1.648 57.700 56.100 -0.079 0.000 0.945 69 R CB -0.342 29.922 30.300 -0.060 0.000 0.845 69 R HN 0.445 nan 8.270 nan 0.000 0.430 70 E N 0.683 120.851 120.200 -0.053 0.000 2.058 70 E HA -0.128 4.219 4.350 -0.005 0.000 0.194 70 E C 0.664 177.285 176.600 0.034 0.000 0.997 70 E CA 0.479 56.868 56.400 -0.018 0.000 0.801 70 E CB -0.164 29.513 29.700 -0.038 0.000 0.746 70 E HN 0.236 nan 8.360 nan 0.000 0.450 71 I N 1.423 121.996 120.570 0.005 0.000 2.826 71 I HA -0.118 4.049 4.170 -0.005 0.000 0.295 71 I C 0.158 176.322 176.117 0.078 0.000 1.213 71 I CA 0.788 62.142 61.300 0.089 0.000 1.436 71 I CB 0.261 38.199 38.000 -0.104 0.000 1.348 71 I HN -0.024 nan 8.210 nan 0.000 0.570 72 R N 4.448 125.006 120.500 0.097 0.000 3.130 72 R HA 0.370 4.707 4.340 -0.005 0.000 0.261 72 R C -1.775 174.343 176.300 -0.303 0.000 1.683 72 R CA -0.702 55.367 56.100 -0.053 0.000 1.095 72 R CB 0.316 30.629 30.300 0.022 0.000 1.421 72 R HN 0.671 nan 8.270 nan 0.000 0.454 73 H N 2.235 121.086 119.070 -0.366 0.000 3.123 73 H HA 0.338 4.891 4.556 -0.005 0.000 0.346 73 H C -2.259 172.957 175.328 -0.187 0.000 1.138 73 H CA -1.507 54.289 56.048 -0.421 0.000 1.273 73 H CB 2.238 31.604 29.762 -0.659 0.000 1.926 73 H HN 0.203 nan 8.280 nan 0.000 0.524 74 P HA -0.102 nan 4.420 nan 0.000 0.217 74 P C -0.196 176.982 177.300 -0.204 0.000 1.148 74 P CA 1.327 64.212 63.100 -0.359 0.000 0.828 74 P CB 0.198 31.661 31.700 -0.396 0.000 0.783 75 N N -0.737 117.870 118.700 -0.154 0.000 2.389 75 N HA 0.277 5.014 4.740 -0.005 0.000 0.237 75 N C -0.103 175.513 175.510 0.177 0.000 1.148 75 N CA 0.155 53.247 53.050 0.071 0.000 0.854 75 N CB -0.123 38.456 38.487 0.154 0.000 1.115 75 N HN 0.184 nan 8.380 nan 0.000 0.492 76 I N -0.105 120.548 120.570 0.139 0.000 2.722 76 I HA 0.294 4.461 4.170 -0.005 0.000 0.292 76 I C -0.925 175.268 176.117 0.128 0.000 1.267 76 I CA -1.058 60.361 61.300 0.199 0.000 1.036 76 I CB 2.201 40.345 38.000 0.239 0.000 1.281 76 I HN -0.072 nan 8.210 nan 0.000 0.423 77 I N 5.092 125.769 120.570 0.178 0.000 2.836 77 I HA 0.163 4.330 4.170 -0.005 0.000 0.285 77 I C 0.146 176.291 176.117 0.048 0.000 1.174 77 I CA 0.781 62.155 61.300 0.123 0.000 1.405 77 I CB 0.966 39.081 38.000 0.191 0.000 1.385 77 I HN 0.651 nan 8.210 nan 0.000 0.594 78 T N 5.833 120.416 114.554 0.048 0.000 2.856 78 T HA 0.531 4.878 4.350 -0.005 0.000 0.283 78 T C -0.634 174.098 174.700 0.054 0.000 1.008 78 T CA -0.802 61.318 62.100 0.033 0.000 0.997 78 T CB 1.464 70.363 68.868 0.053 0.000 0.992 78 T HN 0.498 nan 8.240 nan 0.000 0.454 79 L N 2.951 124.181 121.223 0.011 0.000 2.272 79 L HA 0.381 4.719 4.340 -0.005 0.000 0.289 79 L C 1.065 177.952 176.870 0.028 0.000 1.032 79 L CA -0.253 54.588 54.840 0.001 0.000 0.810 79 L CB 0.608 42.622 42.059 -0.076 0.000 1.205 79 L HN 0.906 nan 8.230 nan 0.000 0.422 80 H N 2.893 121.945 119.070 -0.030 0.000 2.361 80 H HA 0.238 4.791 4.556 -0.005 0.000 0.308 80 H C -0.454 174.815 175.328 -0.099 0.000 1.053 80 H CA 0.526 56.551 56.048 -0.038 0.000 1.377 80 H CB 0.911 30.653 29.762 -0.035 0.000 1.434 80 H HN 0.605 nan 8.280 nan 0.000 0.548 81 D N 0.292 120.689 120.400 -0.004 0.000 2.552 81 D HA 0.278 4.915 4.640 -0.005 0.000 0.239 81 D C -0.440 175.760 176.300 -0.167 0.000 1.139 81 D CA -0.474 53.462 54.000 -0.106 0.000 0.914 81 D CB 2.752 43.582 40.800 0.051 0.000 1.461 81 D HN 0.252 nan 8.370 nan 0.000 0.462 82 I N -0.565 119.828 120.570 -0.294 0.000 2.500 82 I HA 0.508 4.676 4.170 -0.005 0.000 0.286 82 I C -1.294 174.634 176.117 -0.315 0.000 1.063 82 I CA -0.603 60.505 61.300 -0.319 0.000 1.062 82 I CB 0.551 38.211 38.000 -0.566 0.000 1.223 82 I HN 0.105 nan 8.210 nan 0.000 0.435 83 F N 3.545 123.411 119.950 -0.141 0.000 2.572 83 F HA 0.756 5.280 4.527 -0.006 0.000 0.342 83 F C 0.414 176.241 175.800 0.045 0.000 1.064 83 F CA -0.518 57.468 58.000 -0.023 0.000 1.008 83 F CB 1.621 40.596 39.000 -0.041 0.000 1.303 83 F HN 0.626 nan 8.300 nan 0.000 0.492 84 E N 0.640 121.023 120.200 0.305 0.000 2.380 84 E HA 0.354 4.702 4.350 -0.005 0.000 0.281 84 E C -1.882 174.832 176.600 0.189 0.000 0.999 84 E CA -0.733 55.810 56.400 0.239 0.000 0.800 84 E CB 1.863 31.724 29.700 0.269 0.000 1.228 84 E HN 0.724 nan 8.360 nan 0.000 0.436 85 N N 1.918 120.712 118.700 0.156 0.000 3.278 85 N HA 0.312 5.049 4.740 -0.005 0.000 0.307 85 N C 0.362 175.931 175.510 0.099 0.000 1.551 85 N CA -0.678 52.446 53.050 0.123 0.000 0.794 85 N CB 0.299 38.861 38.487 0.125 0.000 1.770 85 N HN 0.251 nan 8.380 nan 0.000 0.612 86 K N -0.578 119.869 120.400 0.078 0.000 2.059 86 K HA -0.146 4.171 4.320 -0.005 0.000 0.212 86 K C 1.448 178.087 176.600 0.066 0.000 1.050 86 K CA 2.738 59.061 56.287 0.061 0.000 0.927 86 K CB -0.818 31.712 32.500 0.050 0.000 0.714 86 K HN 0.888 nan 8.250 nan 0.000 0.447 87 T N -2.249 112.353 114.554 0.080 0.000 3.033 87 T HA 0.078 4.425 4.350 -0.005 0.000 0.248 87 T C 0.627 175.391 174.700 0.107 0.000 1.040 87 T CA 0.032 62.181 62.100 0.081 0.000 1.133 87 T CB 0.396 69.310 68.868 0.076 0.000 0.895 87 T HN -0.039 nan 8.240 nan 0.000 0.465 88 D N 0.690 121.175 120.400 0.142 0.000 2.575 88 D HA 0.561 5.198 4.640 -0.005 0.000 0.236 88 D C -1.270 175.127 176.300 0.160 0.000 1.075 88 D CA -0.464 53.643 54.000 0.178 0.000 0.860 88 D CB 3.314 44.289 40.800 0.290 0.000 1.475 88 D HN 0.024 nan 8.370 nan 0.000 0.474 89 V N 1.512 121.509 119.914 0.139 0.000 2.427 89 V HA 0.286 4.403 4.120 -0.005 0.000 0.286 89 V C 0.009 176.096 176.094 -0.011 0.000 1.034 89 V CA -0.629 61.736 62.300 0.107 0.000 0.893 89 V CB 1.836 33.738 31.823 0.133 0.000 0.982 89 V HN 0.300 nan 8.190 nan 0.000 0.452 90 V N 6.445 126.310 119.914 -0.081 0.000 2.326 90 V HA 0.398 4.516 4.120 -0.005 0.000 0.281 90 V C -0.141 175.825 176.094 -0.214 0.000 1.015 90 V CA -0.502 61.626 62.300 -0.286 0.000 0.823 90 V CB 1.230 32.773 31.823 -0.467 0.000 1.009 90 V HN 0.616 nan 8.190 nan 0.000 0.436 91 L N 5.566 126.652 121.223 -0.228 0.000 2.325 91 L HA 0.404 4.742 4.340 -0.005 0.000 0.284 91 L C -0.128 176.627 176.870 -0.191 0.000 1.089 91 L CA -0.348 54.376 54.840 -0.193 0.000 0.836 91 L CB 0.666 42.636 42.059 -0.149 0.000 1.184 91 L HN 0.423 nan 8.230 nan 0.000 0.444 92 I N 5.475 125.933 120.570 -0.185 0.000 2.379 92 I HA 0.245 4.413 4.170 -0.005 0.000 0.290 92 I C 0.282 176.359 176.117 -0.066 0.000 1.063 92 I CA 0.232 61.392 61.300 -0.233 0.000 1.351 92 I CB 0.639 38.386 38.000 -0.420 0.000 1.410 92 I HN 0.515 nan 8.210 nan 0.000 0.505 93 L N 4.767 126.001 121.223 0.018 0.000 2.279 93 L HA 0.445 4.782 4.340 -0.005 0.000 0.262 93 L C 0.577 177.573 176.870 0.211 0.000 1.019 93 L CA -0.960 53.940 54.840 0.100 0.000 0.823 93 L CB 1.623 43.719 42.059 0.062 0.000 1.358 93 L HN 0.501 nan 8.230 nan 0.000 0.432 94 E N 1.019 121.317 120.200 0.164 0.000 2.442 94 E HA 0.079 4.426 4.350 -0.005 0.000 0.262 94 E C -1.139 175.487 176.600 0.044 0.000 1.004 94 E CA -0.469 55.987 56.400 0.093 0.000 0.928 94 E CB 0.927 30.664 29.700 0.062 0.000 0.937 94 E HN 0.290 nan 8.360 nan 0.000 0.446 95 L N 5.580 126.784 121.223 -0.033 0.000 2.264 95 L HA 0.273 4.610 4.340 -0.005 0.000 0.289 95 L C -1.239 175.620 176.870 -0.019 0.000 1.044 95 L CA -0.460 54.368 54.840 -0.019 0.000 0.807 95 L CB 1.489 43.517 42.059 -0.051 0.000 1.192 95 L HN 0.336 nan 8.230 nan 0.000 0.425 96 V N 5.289 125.209 119.914 0.010 0.000 2.275 96 V HA 0.276 4.393 4.120 -0.005 0.000 0.272 96 V C 0.939 177.045 176.094 0.020 0.000 1.028 96 V CA -0.144 62.163 62.300 0.012 0.000 0.810 96 V CB 0.606 32.445 31.823 0.028 0.000 1.043 96 V HN 0.948 nan 8.190 nan 0.000 0.453 97 S N 3.403 119.109 115.700 0.011 0.000 2.489 97 S HA -0.015 4.452 4.470 -0.005 0.000 0.228 97 S C 1.959 176.579 174.600 0.034 0.000 0.995 97 S CA 0.899 59.111 58.200 0.020 0.000 0.934 97 S CB 0.216 63.421 63.200 0.009 0.000 0.771 97 S HN 0.923 nan 8.310 nan 0.000 0.522 98 G N 1.264 110.084 108.800 0.034 0.000 3.155 98 G HA2 0.442 4.400 3.960 -0.005 0.000 0.213 98 G HA3 0.442 4.400 3.960 -0.005 0.000 0.213 98 G C 0.702 175.650 174.900 0.081 0.000 1.196 98 G CA 0.122 45.253 45.100 0.052 0.000 0.846 98 G HN 0.725 nan 8.290 nan 0.000 0.516 99 G N -0.335 108.512 108.800 0.078 0.000 2.846 99 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.660 99 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.660 99 G C -0.223 174.744 174.900 0.111 0.000 1.464 99 G CA -0.465 44.695 45.100 0.100 0.000 0.891 99 G HN 0.497 nan 8.290 nan 0.000 0.552 100 E N -0.617 119.660 120.200 0.128 0.000 2.371 100 E HA 0.344 4.691 4.350 -0.005 0.000 0.257 100 E C 1.467 178.168 176.600 0.168 0.000 1.134 100 E CA -0.537 55.944 56.400 0.136 0.000 0.919 100 E CB 0.887 30.678 29.700 0.152 0.000 1.025 100 E HN 0.497 nan 8.360 nan 0.000 0.438 101 L N 1.940 123.249 121.223 0.144 0.000 2.141 101 L HA -0.094 4.243 4.340 -0.005 0.000 0.209 101 L C 1.699 178.669 176.870 0.167 0.000 1.094 101 L CA 1.476 56.393 54.840 0.129 0.000 0.763 101 L CB -0.563 41.532 42.059 0.059 0.000 0.908 101 L HN 0.675 nan 8.230 nan 0.000 0.437 102 F N 0.664 120.646 119.950 0.053 0.000 2.069 102 F HA -0.264 4.260 4.527 -0.004 0.000 0.298 102 F C 2.186 178.026 175.800 0.067 0.000 1.113 102 F CA 2.171 60.203 58.000 0.053 0.000 1.214 102 F CB -0.458 38.568 39.000 0.044 0.000 0.978 102 F HN 0.209 nan 8.300 nan 0.000 0.474 103 D N 0.018 120.473 120.400 0.091 0.000 2.104 103 D HA -0.256 4.381 4.640 -0.005 0.000 0.194 103 D C 2.190 178.461 176.300 -0.047 0.000 0.994 103 D CA 1.756 55.746 54.000 -0.016 0.000 0.830 103 D CB -0.914 39.958 40.800 0.119 0.000 0.959 103 D HN 0.390 nan 8.370 nan 0.000 0.452 104 F N 1.325 121.232 119.950 -0.071 0.000 2.126 104 F HA -0.178 4.346 4.527 -0.005 0.000 0.299 104 F C 2.295 178.018 175.800 -0.128 0.000 1.096 104 F CA 1.075 59.038 58.000 -0.061 0.000 1.255 104 F CB -0.264 38.736 39.000 -0.001 0.000 0.997 104 F HN -0.120 nan 8.300 nan 0.000 0.479 105 L N -0.077 121.143 121.223 -0.006 0.000 1.970 105 L HA -0.275 4.062 4.340 -0.005 0.000 0.212 105 L C 2.840 179.566 176.870 -0.240 0.000 1.071 105 L CA 1.487 56.254 54.840 -0.122 0.000 0.751 105 L CB -1.204 40.781 42.059 -0.124 0.000 0.889 105 L HN 0.229 nan 8.230 nan 0.000 0.432 106 A N -0.439 122.189 122.820 -0.320 0.000 1.958 106 A HA -0.281 4.036 4.320 -0.005 0.000 0.221 106 A C 2.084 179.532 177.584 -0.226 0.000 1.178 106 A CA 2.112 53.975 52.037 -0.290 0.000 0.642 106 A CB -0.590 18.194 19.000 -0.360 0.000 0.816 106 A HN 0.547 nan 8.150 nan 0.000 0.453 107 E N -0.867 119.176 120.200 -0.260 0.000 2.482 107 E HA -0.042 4.305 4.350 -0.005 0.000 0.196 107 E C 1.345 177.791 176.600 -0.257 0.000 1.047 107 E CA 0.487 56.741 56.400 -0.244 0.000 0.869 107 E CB 0.044 29.585 29.700 -0.265 0.000 0.836 107 E HN 0.561 nan 8.360 nan 0.000 0.520 108 K N 0.689 120.922 120.400 -0.278 0.000 2.353 108 K HA -0.022 4.295 4.320 -0.005 0.000 0.195 108 K C 1.620 178.143 176.600 -0.130 0.000 1.031 108 K CA 0.134 56.291 56.287 -0.216 0.000 1.079 108 K CB 0.341 32.696 32.500 -0.241 0.000 0.857 108 K HN 0.185 nan 8.250 nan 0.000 0.535 109 E N 0.734 120.862 120.200 -0.120 0.000 2.393 109 E HA -0.096 4.251 4.350 -0.005 0.000 0.201 109 E C -0.171 176.360 176.600 -0.115 0.000 1.025 109 E CA 0.758 57.081 56.400 -0.128 0.000 0.856 109 E CB 0.122 29.760 29.700 -0.103 0.000 0.771 109 E HN -0.158 nan 8.360 nan 0.000 0.526 110 S N 0.029 115.675 115.700 -0.090 0.000 2.547 110 S HA 0.474 4.941 4.470 -0.005 0.000 0.281 110 S C -0.582 173.990 174.600 -0.047 0.000 1.118 110 S CA -0.870 57.280 58.200 -0.083 0.000 0.947 110 S CB 1.452 64.599 63.200 -0.089 0.000 1.053 110 S HN 0.194 nan 8.310 nan 0.000 0.482 111 L N 2.310 123.513 121.223 -0.034 0.000 2.399 111 L HA 0.574 4.911 4.340 -0.005 0.000 0.265 111 L C 1.011 177.898 176.870 0.028 0.000 1.089 111 L CA -0.884 53.965 54.840 0.015 0.000 0.802 111 L CB 0.938 43.008 42.059 0.019 0.000 1.180 111 L HN 0.668 nan 8.230 nan 0.000 0.454 112 T N -3.243 111.343 114.554 0.053 0.000 2.882 112 T HA 0.174 4.521 4.350 -0.005 0.000 0.287 112 T C 0.792 175.543 174.700 0.085 0.000 1.014 112 T CA -0.651 61.483 62.100 0.058 0.000 1.049 112 T CB 1.259 70.156 68.868 0.048 0.000 1.001 112 T HN 0.662 nan 8.240 nan 0.000 0.525 113 E N 0.644 120.915 120.200 0.117 0.000 2.118 113 E HA -0.179 4.168 4.350 -0.005 0.000 0.195 113 E C 1.448 178.061 176.600 0.022 0.000 0.992 113 E CA 1.427 57.940 56.400 0.189 0.000 0.804 113 E CB -0.060 29.837 29.700 0.329 0.000 0.741 113 E HN 0.671 nan 8.360 nan 0.000 0.458 114 D N 0.509 120.909 120.400 -0.000 0.000 2.117 114 D HA -0.132 4.505 4.640 -0.005 0.000 0.197 114 D C 1.718 177.995 176.300 -0.040 0.000 0.987 114 D CA 0.963 54.926 54.000 -0.061 0.000 0.829 114 D CB -0.079 40.701 40.800 -0.033 0.000 0.961 114 D HN 0.228 nan 8.370 nan 0.000 0.460 115 E N 0.442 120.664 120.200 0.035 0.000 2.051 115 E HA -0.132 4.216 4.350 -0.005 0.000 0.192 115 E C 2.125 178.841 176.600 0.192 0.000 0.991 115 E CA 1.029 57.502 56.400 0.122 0.000 0.799 115 E CB -0.104 29.700 29.700 0.173 0.000 0.748 115 E HN 0.193 nan 8.360 nan 0.000 0.449 116 A N 1.221 124.113 122.820 0.120 0.000 1.917 116 A HA -0.230 4.087 4.320 -0.005 0.000 0.219 116 A C 2.448 180.037 177.584 0.008 0.000 1.182 116 A CA 2.342 54.445 52.037 0.110 0.000 0.633 116 A CB -1.146 17.944 19.000 0.150 0.000 0.819 116 A HN 0.430 nan 8.150 nan 0.000 0.448 117 T N -3.226 111.198 114.554 -0.217 0.000 3.023 117 T HA -0.081 4.266 4.350 -0.005 0.000 0.266 117 T C 1.809 176.384 174.700 -0.209 0.000 1.093 117 T CA 1.108 62.956 62.100 -0.420 0.000 1.129 117 T CB -0.203 68.237 68.868 -0.714 0.000 0.899 117 T HN 0.431 nan 8.240 nan 0.000 0.491 118 Q N 0.299 120.033 119.800 -0.109 0.000 2.050 118 Q HA 0.007 4.345 4.340 -0.005 0.000 0.202 118 Q C 1.988 177.896 176.000 -0.153 0.000 0.980 118 Q CA 1.323 57.043 55.803 -0.138 0.000 0.840 118 Q CB -0.465 28.176 28.738 -0.162 0.000 0.898 118 Q HN 0.613 nan 8.270 nan 0.000 0.424 119 F N 0.246 120.132 119.950 -0.107 0.000 2.113 119 F HA -0.200 4.324 4.527 -0.005 0.000 0.297 119 F C 2.255 178.017 175.800 -0.064 0.000 1.103 119 F CA 0.582 58.531 58.000 -0.085 0.000 1.248 119 F CB -0.383 38.577 39.000 -0.067 0.000 0.999 119 F HN 0.086 nan 8.300 nan 0.000 0.475 120 L N 0.398 121.691 121.223 0.117 0.000 2.046 120 L HA -0.188 4.149 4.340 -0.005 0.000 0.208 120 L C 2.434 179.313 176.870 0.015 0.000 1.077 120 L CA 1.741 56.616 54.840 0.058 0.000 0.747 120 L CB -1.139 40.898 42.059 -0.038 0.000 0.896 120 L HN 0.029 nan 8.230 nan 0.000 0.432 121 K N -0.022 120.345 120.400 -0.055 0.000 2.044 121 K HA -0.212 4.105 4.320 -0.005 0.000 0.210 121 K C 2.014 178.610 176.600 -0.006 0.000 1.049 121 K CA 1.563 57.819 56.287 -0.051 0.000 0.927 121 K CB -0.141 32.303 32.500 -0.094 0.000 0.713 121 K HN 0.516 nan 8.250 nan 0.000 0.443 122 Q N -0.123 119.670 119.800 -0.011 0.000 2.084 122 Q HA -0.120 4.217 4.340 -0.005 0.000 0.202 122 Q C 2.128 178.167 176.000 0.065 0.000 0.978 122 Q CA 1.087 56.899 55.803 0.014 0.000 0.844 122 Q CB -0.074 28.644 28.738 -0.033 0.000 0.898 122 Q HN 0.251 nan 8.270 nan 0.000 0.426 123 I N 0.877 121.487 120.570 0.067 0.000 2.142 123 I HA -0.266 3.901 4.170 -0.005 0.000 0.240 123 I C 2.348 178.508 176.117 0.070 0.000 1.078 123 I CA 1.454 62.799 61.300 0.075 0.000 1.343 123 I CB -1.091 36.959 38.000 0.083 0.000 1.046 123 I HN 0.270 nan 8.210 nan 0.000 0.405 124 L N 0.323 121.591 121.223 0.076 0.000 2.127 124 L HA -0.243 4.094 4.340 -0.005 0.000 0.211 124 L C 2.227 179.140 176.870 0.072 0.000 1.089 124 L CA 1.214 56.100 54.840 0.076 0.000 0.757 124 L CB -0.714 41.406 42.059 0.101 0.000 0.899 124 L HN 0.235 nan 8.230 nan 0.000 0.434 125 D N 0.213 120.658 120.400 0.076 0.000 2.084 125 D HA -0.133 4.504 4.640 -0.005 0.000 0.194 125 D C 2.167 178.489 176.300 0.038 0.000 0.990 125 D CA 1.612 55.672 54.000 0.101 0.000 0.826 125 D CB -0.446 40.464 40.800 0.183 0.000 0.971 125 D HN 0.319 nan 8.370 nan 0.000 0.453 126 G N 0.613 109.458 108.800 0.074 0.000 2.418 126 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.217 126 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.217 126 G C 1.840 176.763 174.900 0.038 0.000 1.158 126 G CA 0.761 45.876 45.100 0.024 0.000 0.771 126 G HN 0.242 nan 8.290 nan 0.000 0.545 127 V N 0.418 120.343 119.914 0.019 0.000 2.515 127 V HA -0.150 3.967 4.120 -0.005 0.000 0.250 127 V C 2.354 178.322 176.094 -0.210 0.000 1.058 127 V CA 2.186 64.425 62.300 -0.101 0.000 1.064 127 V CB -0.574 31.142 31.823 -0.178 0.000 0.675 127 V HN 0.624 nan 8.190 nan 0.000 0.461 128 H N -0.632 118.342 119.070 -0.160 0.000 2.321 128 H HA -0.268 4.286 4.556 -0.004 0.000 0.300 128 H C 2.176 177.485 175.328 -0.031 0.000 1.087 128 H CA 2.448 58.439 56.048 -0.094 0.000 1.319 128 H CB -0.364 29.382 29.762 -0.027 0.000 1.379 128 H HN 0.467 nan 8.280 nan 0.000 0.501 129 Y N 0.729 120.955 120.300 -0.123 0.000 2.114 129 Y HA -0.253 4.294 4.550 -0.005 0.000 0.282 129 Y C 2.179 178.010 175.900 -0.114 0.000 1.165 129 Y CA 2.017 60.010 58.100 -0.177 0.000 1.148 129 Y CB -0.500 37.727 38.460 -0.389 0.000 0.972 129 Y HN 0.254 nan 8.280 nan 0.000 0.504 130 L N -0.921 120.258 121.223 -0.072 0.000 2.046 130 L HA -0.276 4.061 4.340 -0.005 0.000 0.208 130 L C 2.480 179.337 176.870 -0.021 0.000 1.077 130 L CA 1.770 56.582 54.840 -0.046 0.000 0.747 130 L CB -0.834 41.331 42.059 0.178 0.000 0.896 130 L HN 0.380 nan 8.230 nan 0.000 0.432 131 H N -0.930 118.035 119.070 -0.174 0.000 2.457 131 H HA -0.091 4.462 4.556 -0.005 0.000 0.294 131 H C 2.475 177.667 175.328 -0.225 0.000 1.064 131 H CA 0.913 56.858 56.048 -0.171 0.000 1.330 131 H CB 0.273 29.956 29.762 -0.131 0.000 1.395 131 H HN 0.357 nan 8.280 nan 0.000 0.541 132 S N 1.072 116.650 115.700 -0.203 0.000 2.368 132 S HA -0.118 4.349 4.470 -0.005 0.000 0.225 132 S C 1.650 176.124 174.600 -0.210 0.000 1.030 132 S CA 1.158 59.210 58.200 -0.246 0.000 0.999 132 S CB -0.096 62.914 63.200 -0.316 0.000 0.844 132 S HN 0.405 nan 8.310 nan 0.000 0.459 133 K N 0.682 120.920 120.400 -0.270 0.000 2.476 133 K HA 0.240 4.557 4.320 -0.005 0.000 0.196 133 K C -0.207 176.301 176.600 -0.154 0.000 1.025 133 K CA -0.120 56.032 56.287 -0.224 0.000 1.138 133 K CB 0.074 32.391 32.500 -0.306 0.000 0.860 133 K HN 0.143 nan 8.250 nan 0.000 0.515 134 R N 0.678 121.093 120.500 -0.141 0.000 3.336 134 R HA -0.179 4.158 4.340 -0.005 0.000 0.260 134 R C -0.840 175.384 176.300 -0.128 0.000 1.032 134 R CA 0.537 56.557 56.100 -0.134 0.000 0.693 134 R CB -2.092 28.145 30.300 -0.105 0.000 1.134 134 R HN 0.270 nan 8.270 nan 0.000 0.433 135 I N 0.582 121.084 120.570 -0.114 0.000 2.389 135 I HA 0.429 4.596 4.170 -0.005 0.000 0.288 135 I C 0.392 176.462 176.117 -0.079 0.000 0.999 135 I CA -0.533 60.726 61.300 -0.067 0.000 1.129 135 I CB 1.917 39.904 38.000 -0.021 0.000 1.288 135 I HN 0.193 nan 8.210 nan 0.000 0.444 136 A N 4.624 127.339 122.820 -0.175 0.000 2.258 136 A HA 0.311 4.628 4.320 -0.005 0.000 0.316 136 A C 0.529 177.957 177.584 -0.260 0.000 1.279 136 A CA -0.366 51.426 52.037 -0.407 0.000 0.876 136 A CB 0.169 18.567 19.000 -1.004 0.000 1.170 136 A HN 0.938 nan 8.150 nan 0.000 0.520 137 H N 2.541 121.513 119.070 -0.163 0.000 2.321 137 H HA -0.118 4.435 4.556 -0.004 0.000 0.300 137 H C 0.256 175.561 175.328 -0.038 0.000 1.087 137 H CA 2.657 58.660 56.048 -0.076 0.000 1.319 137 H CB -0.108 29.589 29.762 -0.110 0.000 1.379 137 H HN 0.829 nan 8.280 nan 0.000 0.501 138 F N -1.600 118.459 119.950 0.183 0.000 2.748 138 F HA -0.255 4.269 4.527 -0.004 0.000 0.370 138 F C 0.467 176.274 175.800 0.011 0.000 0.620 138 F CA 1.309 59.337 58.000 0.046 0.000 1.233 138 F CB -1.382 37.483 39.000 -0.226 0.000 1.708 138 F HN 0.364 nan 8.300 nan 0.000 0.298 139 D N 0.636 121.164 120.400 0.214 0.000 2.837 139 D HA 0.306 4.943 4.640 -0.005 0.000 0.340 139 D C -0.190 175.974 176.300 -0.227 0.000 1.451 139 D CA 0.002 54.035 54.000 0.054 0.000 0.798 139 D CB 0.014 40.870 40.800 0.093 0.000 1.169 139 D HN 0.101 nan 8.370 nan 0.000 0.449 140 L N 2.069 123.119 121.223 -0.289 0.000 2.433 140 L HA 0.239 4.576 4.340 -0.005 0.000 0.275 140 L C 0.563 177.230 176.870 -0.339 0.000 1.128 140 L CA 0.466 55.076 54.840 -0.384 0.000 0.875 140 L CB 0.102 42.024 42.059 -0.228 0.000 1.171 140 L HN 0.052 nan 8.230 nan 0.000 0.463 141 K N 2.465 122.600 120.400 -0.442 0.000 2.597 141 K HA 0.414 4.731 4.320 -0.005 0.000 0.282 141 K C -2.799 173.576 176.600 -0.374 0.000 0.975 141 K CA -1.586 54.275 56.287 -0.710 0.000 0.867 141 K CB 1.440 33.169 32.500 -1.285 0.000 1.465 141 K HN -0.147 nan 8.250 nan 0.000 0.417 142 P HA -0.203 nan 4.420 nan 0.000 0.218 142 P C 0.208 177.504 177.300 -0.008 0.000 1.146 142 P CA 1.508 64.597 63.100 -0.018 0.000 0.820 142 P CB 0.152 31.953 31.700 0.167 0.000 0.778 143 E N -1.335 118.801 120.200 -0.105 0.000 2.208 143 E HA -0.060 4.287 4.350 -0.005 0.000 0.193 143 E C 1.018 177.582 176.600 -0.059 0.000 0.988 143 E CA 0.701 57.059 56.400 -0.070 0.000 0.828 143 E CB -0.566 29.054 29.700 -0.134 0.000 0.763 143 E HN 0.258 nan 8.360 nan 0.000 0.478 144 N N 0.229 118.862 118.700 -0.111 0.000 2.251 144 N HA 0.159 4.896 4.740 -0.005 0.000 0.217 144 N C -0.670 174.799 175.510 -0.069 0.000 1.124 144 N CA 0.199 53.195 53.050 -0.090 0.000 0.843 144 N CB 0.653 39.051 38.487 -0.148 0.000 1.024 144 N HN 0.142 nan 8.380 nan 0.000 0.501 145 I N 1.245 121.795 120.570 -0.034 0.000 2.437 145 I HA 0.275 4.442 4.170 -0.005 0.000 0.279 145 I C -0.368 175.776 176.117 0.044 0.000 1.028 145 I CA -0.230 61.075 61.300 0.007 0.000 1.142 145 I CB 0.978 38.984 38.000 0.011 0.000 1.266 145 I HN -0.271 nan 8.210 nan 0.000 0.461 146 M N 6.012 125.640 119.600 0.048 0.000 2.300 146 M HA 0.456 4.933 4.480 -0.005 0.000 0.348 146 M C -0.670 175.652 176.300 0.036 0.000 1.151 146 M CA -0.853 54.477 55.300 0.052 0.000 1.046 146 M CB 1.964 34.595 32.600 0.052 0.000 1.647 146 M HN 0.257 nan 8.290 nan 0.000 0.451 147 L N 2.799 124.039 121.223 0.029 0.000 2.312 147 L HA 0.297 4.634 4.340 -0.005 0.000 0.281 147 L C 1.304 178.167 176.870 -0.012 0.000 1.070 147 L CA 0.201 55.032 54.840 -0.013 0.000 0.805 147 L CB 0.589 42.624 42.059 -0.039 0.000 1.174 147 L HN 0.706 nan 8.230 nan 0.000 0.434 148 L N 0.709 121.909 121.223 -0.037 0.000 1.988 148 L HA -0.036 4.301 4.340 -0.005 0.000 0.207 148 L C 0.477 177.334 176.870 -0.021 0.000 1.071 148 L CA 1.359 56.181 54.840 -0.031 0.000 0.744 148 L CB -0.028 42.001 42.059 -0.050 0.000 0.893 148 L HN 0.645 nan 8.230 nan 0.000 0.433 149 D N -0.875 119.506 120.400 -0.031 0.000 2.593 149 D HA 0.111 4.748 4.640 -0.005 0.000 0.251 149 D C 0.312 176.617 176.300 0.009 0.000 1.140 149 D CA -0.381 53.615 54.000 -0.007 0.000 0.855 149 D CB 1.746 42.536 40.800 -0.016 0.000 1.267 149 D HN 0.147 nan 8.370 nan 0.000 0.532 150 K N 2.420 122.863 120.400 0.071 0.000 2.243 150 K HA 0.072 4.389 4.320 -0.005 0.000 0.201 150 K C 0.353 177.095 176.600 0.237 0.000 1.051 150 K CA 0.361 56.757 56.287 0.181 0.000 0.970 150 K CB 0.257 32.916 32.500 0.264 0.000 0.755 150 K HN 0.112 nan 8.250 nan 0.000 0.465 151 N N 2.233 121.012 118.700 0.132 0.000 2.346 151 N HA 0.048 4.785 4.740 -0.005 0.000 0.225 151 N C -0.282 175.274 175.510 0.076 0.000 1.144 151 N CA 0.154 53.269 53.050 0.109 0.000 0.837 151 N CB 0.928 39.453 38.487 0.065 0.000 1.069 151 N HN 0.187 nan 8.380 nan 0.000 0.487 152 V N -2.312 117.644 119.914 0.071 0.000 2.715 152 V HA 0.477 4.594 4.120 -0.005 0.000 0.310 152 V C -1.508 174.610 176.094 0.041 0.000 1.054 152 V CA -1.731 60.587 62.300 0.029 0.000 0.928 152 V CB 1.971 33.785 31.823 -0.016 0.000 1.007 152 V HN -0.200 nan 8.190 nan 0.000 0.437 153 P HA -0.146 nan 4.420 nan 0.000 0.215 153 P C 0.228 177.539 177.300 0.019 0.000 1.163 153 P CA 1.543 64.666 63.100 0.038 0.000 0.894 153 P CB -0.050 31.654 31.700 0.008 0.000 0.791 154 N N 0.043 118.697 118.700 -0.077 0.000 2.800 154 N HA 0.278 5.015 4.740 -0.005 0.000 0.240 154 N C -2.747 172.551 175.510 -0.354 0.000 1.096 154 N CA -1.537 51.389 53.050 -0.207 0.000 0.877 154 N CB 0.836 39.209 38.487 -0.190 0.000 1.138 154 N HN 0.107 nan 8.380 nan 0.000 0.509 155 P HA 0.099 nan 4.420 nan 0.000 0.269 155 P C -0.610 176.385 177.300 -0.508 0.000 1.209 155 P CA -0.115 62.731 63.100 -0.424 0.000 0.776 155 P CB 0.740 32.174 31.700 -0.443 0.000 0.876 156 R N 2.864 123.186 120.500 -0.297 0.000 2.460 156 R HA 0.598 4.935 4.340 -0.005 0.000 0.303 156 R C 0.205 176.410 176.300 -0.157 0.000 0.968 156 R CA -0.762 55.196 56.100 -0.236 0.000 0.889 156 R CB 1.153 31.353 30.300 -0.166 0.000 1.123 156 R HN 0.594 nan 8.270 nan 0.000 0.455 157 I N -1.786 118.714 120.570 -0.116 0.000 2.693 157 I HA 0.594 4.761 4.170 -0.005 0.000 0.303 157 I C -0.758 175.359 176.117 -0.000 0.000 1.025 157 I CA -1.095 60.182 61.300 -0.038 0.000 1.086 157 I CB 2.378 40.385 38.000 0.011 0.000 1.268 157 I HN 0.287 nan 8.210 nan 0.000 0.440 158 K N 4.631 125.050 120.400 0.031 0.000 2.371 158 K HA 0.621 4.939 4.320 -0.005 0.000 0.251 158 K C -1.323 175.337 176.600 0.100 0.000 0.934 158 K CA -0.704 55.625 56.287 0.069 0.000 0.798 158 K CB 2.867 35.403 32.500 0.060 0.000 1.204 158 K HN 0.544 nan 8.250 nan 0.000 0.427 159 L N 4.260 125.577 121.223 0.157 0.000 2.350 159 L HA 0.488 4.825 4.340 -0.005 0.000 0.275 159 L C 0.008 177.023 176.870 0.241 0.000 1.099 159 L CA -0.565 54.375 54.840 0.167 0.000 0.808 159 L CB 0.328 42.521 42.059 0.224 0.000 1.149 159 L HN 0.581 nan 8.230 nan 0.000 0.442 160 I N -1.537 119.115 120.570 0.136 0.000 3.145 160 I HA 0.708 4.875 4.170 -0.005 0.000 0.313 160 I C -0.971 175.133 176.117 -0.022 0.000 1.122 160 I CA -0.842 60.548 61.300 0.150 0.000 0.987 160 I CB 1.950 40.019 38.000 0.115 0.000 1.236 160 I HN 0.536 nan 8.210 nan 0.000 0.453 161 D N 1.682 122.113 120.400 0.052 0.000 4.847 161 D HA -0.202 4.435 4.640 -0.005 0.000 0.237 161 D C -1.151 174.962 176.300 -0.311 0.000 1.164 161 D CA 0.809 54.801 54.000 -0.014 0.000 1.196 161 D CB -0.581 40.218 40.800 -0.000 0.000 0.717 161 D HN 0.597 nan 8.370 nan 0.000 0.348 162 F N 1.088 120.970 119.950 -0.114 0.000 2.764 162 F HA 0.390 4.914 4.527 -0.006 0.000 0.310 162 F C 2.145 177.875 175.800 -0.117 0.000 1.124 162 F CA 0.013 57.878 58.000 -0.224 0.000 1.252 162 F CB 0.863 39.732 39.000 -0.218 0.000 1.010 162 F HN 0.397 nan 8.300 nan 0.000 0.518 163 G N 0.335 109.174 108.800 0.065 0.000 2.586 163 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.215 163 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.215 163 G C 1.418 176.354 174.900 0.060 0.000 1.128 163 G CA 0.894 46.036 45.100 0.071 0.000 0.774 163 G HN 0.524 nan 8.290 nan 0.000 0.543 164 I N -0.979 119.600 120.570 0.015 0.000 4.403 164 I HA 0.520 4.687 4.170 -0.005 0.000 0.331 164 I C 1.197 177.345 176.117 0.053 0.000 1.327 164 I CA -0.269 61.012 61.300 -0.032 0.000 1.175 164 I CB 0.425 38.316 38.000 -0.183 0.000 1.165 164 I HN 0.057 nan 8.210 nan 0.000 0.413 165 A N 1.144 124.006 122.820 0.069 0.000 2.477 165 A HA 0.326 4.643 4.320 -0.005 0.000 0.246 165 A C -1.040 176.635 177.584 0.153 0.000 1.078 165 A CA 0.534 52.679 52.037 0.180 0.000 0.770 165 A CB -0.224 18.850 19.000 0.124 0.000 1.011 165 A HN 0.613 nan 8.150 nan 0.000 0.494 166 H N 0.411 119.603 119.070 0.203 0.000 2.731 166 H HA 0.433 4.986 4.556 -0.005 0.000 0.368 166 H C -0.301 175.000 175.328 -0.044 0.000 1.168 166 H CA -0.650 55.424 56.048 0.043 0.000 1.181 166 H CB 1.329 31.007 29.762 -0.140 0.000 1.743 166 H HN 0.613 nan 8.280 nan 0.000 0.547 167 K N 2.174 122.584 120.400 0.015 0.000 2.312 167 K HA 0.158 4.475 4.320 -0.005 0.000 0.287 167 K C -0.250 176.302 176.600 -0.079 0.000 1.062 167 K CA -0.408 55.854 56.287 -0.042 0.000 0.934 167 K CB 0.526 32.997 32.500 -0.049 0.000 1.027 167 K HN 0.457 nan 8.250 nan 0.000 0.478 168 I N 3.861 124.374 120.570 -0.094 0.000 2.293 168 I HA 0.047 4.214 4.170 -0.005 0.000 0.280 168 I C 0.161 176.239 176.117 -0.065 0.000 1.075 168 I CA 0.039 61.283 61.300 -0.093 0.000 1.702 168 I CB -0.835 37.122 38.000 -0.072 0.000 1.477 168 I HN 0.432 nan 8.210 nan 0.000 0.733 169 E N 3.485 123.652 120.200 -0.056 0.000 1.998 169 E HA 0.598 4.945 4.350 -0.005 0.000 0.257 169 E C -0.513 176.075 176.600 -0.019 0.000 1.038 169 E CA -0.182 56.196 56.400 -0.037 0.000 0.869 169 E CB 0.512 30.191 29.700 -0.035 0.000 1.135 169 E HN 0.519 nan 8.360 nan 0.000 0.430 170 A N 2.133 124.946 122.820 -0.012 0.000 2.456 170 A HA 0.611 4.928 4.320 -0.005 0.000 0.288 170 A C 0.337 177.925 177.584 0.006 0.000 1.042 170 A CA -0.391 51.649 52.037 0.005 0.000 0.738 170 A CB 1.444 20.457 19.000 0.021 0.000 1.266 170 A HN 0.422 nan 8.150 nan 0.000 0.407 171 G N 1.432 110.236 108.800 0.007 0.000 4.125 171 G HA2 0.353 4.310 3.960 -0.005 0.000 0.301 171 G HA3 0.353 4.310 3.960 -0.005 0.000 0.301 171 G C 0.032 174.939 174.900 0.013 0.000 1.273 171 G CA -0.067 45.037 45.100 0.007 0.000 1.095 171 G HN 0.732 nan 8.290 nan 0.000 0.582 172 N N -0.604 118.110 118.700 0.023 0.000 2.989 172 N HA 0.518 5.255 4.740 -0.005 0.000 0.338 172 N C -1.049 174.484 175.510 0.039 0.000 1.369 172 N CA -0.714 52.356 53.050 0.032 0.000 0.794 172 N CB 1.778 40.293 38.487 0.047 0.000 1.359 172 N HN 0.049 nan 8.380 nan 0.000 0.609 173 E N 0.251 120.479 120.200 0.046 0.000 2.210 173 E HA 0.376 4.723 4.350 -0.005 0.000 0.266 173 E C -1.986 174.676 176.600 0.103 0.000 0.883 173 E CA -0.508 55.912 56.400 0.033 0.000 0.761 173 E CB 0.930 30.613 29.700 -0.028 0.000 1.156 173 E HN 0.355 nan 8.360 nan 0.000 0.412 174 F N 4.326 124.226 119.950 -0.083 0.000 2.553 174 F HA 0.523 5.046 4.527 -0.007 0.000 0.335 174 F C -1.352 174.337 175.800 -0.185 0.000 1.148 174 F CA -0.484 57.451 58.000 -0.109 0.000 0.963 174 F CB 0.875 39.842 39.000 -0.055 0.000 1.217 174 F HN 0.387 nan 8.300 nan 0.000 0.441 175 K N 5.475 125.379 120.400 -0.826 0.000 2.422 175 K HA 0.647 4.964 4.320 -0.005 0.000 0.251 175 K C -1.355 174.743 176.600 -0.837 0.000 0.933 175 K CA -1.100 54.686 56.287 -0.836 0.000 0.798 175 K CB 2.585 34.596 32.500 -0.815 0.000 1.238 175 K HN 0.746 nan 8.250 nan 0.000 0.428 176 N N 0.782 119.019 118.700 -0.770 0.000 3.836 176 N HA 0.167 4.904 4.740 -0.005 0.000 0.229 176 N C -1.663 173.376 175.510 -0.786 0.000 1.375 176 N CA -0.756 51.942 53.050 -0.588 0.000 0.838 176 N CB 0.396 38.463 38.487 -0.700 0.000 1.447 176 N HN 0.445 nan 8.380 nan 0.000 0.458 177 I N 1.050 121.267 120.570 -0.589 0.000 2.330 177 I HA 0.596 4.763 4.170 -0.005 0.000 0.289 177 I C -0.634 175.328 176.117 -0.259 0.000 1.001 177 I CA -0.622 60.437 61.300 -0.402 0.000 1.193 177 I CB 0.310 38.164 38.000 -0.245 0.000 1.345 177 I HN 0.552 nan 8.210 nan 0.000 0.461 178 F N 2.977 122.885 119.950 -0.070 0.000 2.741 178 F HA 0.888 5.412 4.527 -0.006 0.000 0.313 178 F C 0.182 176.002 175.800 0.033 0.000 1.153 178 F CA -0.974 57.023 58.000 -0.006 0.000 0.931 178 F CB 1.515 40.526 39.000 0.018 0.000 1.335 178 F HN 0.707 nan 8.300 nan 0.000 0.460 179 G N 0.658 109.635 108.800 0.294 0.000 2.631 179 G HA2 0.137 4.094 3.960 -0.005 0.000 0.504 179 G HA3 0.137 4.094 3.960 -0.005 0.000 0.504 179 G C -1.279 173.719 174.900 0.162 0.000 1.306 179 G CA -0.622 44.590 45.100 0.186 0.000 0.897 179 G HN 0.908 nan 8.290 nan 0.000 0.520 180 T N 2.842 117.502 114.554 0.175 0.000 2.771 180 T HA 0.518 4.865 4.350 -0.005 0.000 0.291 180 T C -1.003 173.835 174.700 0.229 0.000 0.954 180 T CA -0.409 61.810 62.100 0.198 0.000 1.045 180 T CB 1.726 70.750 68.868 0.260 0.000 0.917 180 T HN 0.364 nan 8.240 nan 0.000 0.484 181 P HA -0.205 nan 4.420 nan 0.000 0.219 181 P C 1.420 178.762 177.300 0.071 0.000 1.158 181 P CA 1.294 64.444 63.100 0.082 0.000 0.895 181 P CB 0.211 31.939 31.700 0.047 0.000 0.792 182 E N -2.069 118.161 120.200 0.049 0.000 2.130 182 E HA -0.185 4.162 4.350 -0.005 0.000 0.196 182 E C 1.400 177.835 176.600 -0.274 0.000 0.998 182 E CA 1.169 57.460 56.400 -0.181 0.000 0.806 182 E CB -0.421 29.010 29.700 -0.448 0.000 0.738 182 E HN 0.376 nan 8.360 nan 0.000 0.459 183 F N -0.177 119.865 119.950 0.153 0.000 2.720 183 F HA 0.083 4.607 4.527 -0.005 0.000 0.301 183 F C 0.822 176.792 175.800 0.284 0.000 1.103 183 F CA -0.453 57.676 58.000 0.215 0.000 1.291 183 F CB 0.326 39.413 39.000 0.146 0.000 1.086 183 F HN -0.208 nan 8.300 nan 0.000 0.592 184 V N 0.014 120.104 119.914 0.294 0.000 2.715 184 V HA 0.669 4.786 4.120 -0.005 0.000 0.299 184 V C 0.453 176.408 176.094 -0.231 0.000 1.054 184 V CA -1.517 60.861 62.300 0.129 0.000 1.077 184 V CB 0.263 32.131 31.823 0.076 0.000 0.972 184 V HN 0.121 nan 8.190 nan 0.000 0.484 185 A N 4.691 127.222 122.820 -0.482 0.000 2.332 185 A HA 0.630 4.947 4.320 -0.005 0.000 0.258 185 A C -1.080 175.983 177.584 -0.868 0.000 1.087 185 A CA -1.356 49.903 52.037 -1.297 0.000 0.802 185 A CB 0.078 18.665 19.000 -0.689 0.000 1.042 185 A HN 0.769 nan 8.150 nan 0.000 0.489 186 P HA -0.204 nan 4.420 nan 0.000 0.218 186 P C 1.250 178.350 177.300 -0.334 0.000 1.148 186 P CA 1.646 64.399 63.100 -0.577 0.000 0.822 186 P CB 0.097 31.485 31.700 -0.521 0.000 0.784 187 E N 0.082 120.107 120.200 -0.290 0.000 2.150 187 E HA -0.144 4.203 4.350 -0.005 0.000 0.193 187 E C 1.903 178.402 176.600 -0.167 0.000 0.985 187 E CA 1.178 57.468 56.400 -0.184 0.000 0.814 187 E CB -1.192 28.431 29.700 -0.129 0.000 0.752 187 E HN 0.296 nan 8.360 nan 0.000 0.466 188 I N 1.196 121.664 120.570 -0.170 0.000 2.353 188 I HA -0.185 3.982 4.170 -0.005 0.000 0.248 188 I C 2.507 178.546 176.117 -0.129 0.000 1.119 188 I CA 0.549 61.762 61.300 -0.145 0.000 1.417 188 I CB -0.035 37.922 38.000 -0.071 0.000 1.078 188 I HN -0.077 nan 8.210 nan 0.000 0.421 189 V N 0.919 120.738 119.914 -0.158 0.000 2.358 189 V HA -0.242 3.875 4.120 -0.005 0.000 0.246 189 V C 1.608 177.644 176.094 -0.096 0.000 1.047 189 V CA 2.120 64.339 62.300 -0.134 0.000 1.035 189 V CB -0.877 30.841 31.823 -0.174 0.000 0.658 189 V HN 0.454 nan 8.190 nan 0.000 0.452 190 N N -1.139 117.500 118.700 -0.101 0.000 2.467 190 N HA 0.002 4.739 4.740 -0.005 0.000 0.184 190 N C 0.114 175.632 175.510 0.013 0.000 1.106 190 N CA 0.078 53.092 53.050 -0.059 0.000 0.892 190 N CB 0.014 38.450 38.487 -0.085 0.000 0.969 190 N HN 0.465 nan 8.380 nan 0.000 0.454 191 Y N 0.943 121.135 120.300 -0.181 0.000 3.018 191 Y HA -0.307 4.240 4.550 -0.005 0.000 0.181 191 Y C -0.832 174.959 175.900 -0.181 0.000 1.542 191 Y CA 0.024 58.000 58.100 -0.206 0.000 0.975 191 Y CB -1.745 36.603 38.460 -0.188 0.000 1.379 191 Y HN 0.182 nan 8.280 nan 0.000 0.423 192 E N 2.344 122.376 120.200 -0.281 0.000 2.339 192 E HA 0.532 4.879 4.350 -0.005 0.000 0.262 192 E C -2.526 173.903 176.600 -0.285 0.000 0.934 192 E CA -2.452 53.779 56.400 -0.282 0.000 0.802 192 E CB 1.322 30.922 29.700 -0.168 0.000 1.275 192 E HN 0.044 nan 8.360 nan 0.000 0.427 193 P HA -0.046 nan 4.420 nan 0.000 0.264 193 P C -0.977 176.282 177.300 -0.068 0.000 1.183 193 P CA 0.740 63.748 63.100 -0.152 0.000 0.763 193 P CB 0.326 31.972 31.700 -0.091 0.000 0.807 194 L N 2.067 123.297 121.223 0.012 0.000 2.330 194 L HA 0.855 5.192 4.340 -0.005 0.000 0.271 194 L C 1.037 178.084 176.870 0.295 0.000 1.013 194 L CA -0.377 54.576 54.840 0.188 0.000 0.816 194 L CB 2.028 44.243 42.059 0.259 0.000 1.287 194 L HN 0.490 nan 8.230 nan 0.000 0.435 195 G N 0.255 109.227 108.800 0.288 0.000 2.976 195 G HA2 0.399 4.357 3.960 -0.005 0.000 0.276 195 G HA3 0.399 4.357 3.960 -0.005 0.000 0.276 195 G C 0.198 175.126 174.900 0.047 0.000 1.207 195 G CA -0.696 44.500 45.100 0.161 0.000 0.803 195 G HN 0.454 nan 8.290 nan 0.000 0.572 196 L N 0.161 121.309 121.223 -0.124 0.000 2.465 196 L HA 0.076 4.414 4.340 -0.005 0.000 0.224 196 L C 2.437 179.251 176.870 -0.093 0.000 1.145 196 L CA 0.840 55.468 54.840 -0.354 0.000 0.834 196 L CB -0.284 41.386 42.059 -0.649 0.000 0.944 196 L HN 0.493 nan 8.230 nan 0.000 0.451 197 E N 1.009 121.228 120.200 0.030 0.000 2.153 197 E HA -0.162 4.185 4.350 -0.005 0.000 0.194 197 E C 2.366 179.070 176.600 0.172 0.000 0.988 197 E CA 1.157 57.625 56.400 0.112 0.000 0.811 197 E CB -0.248 29.512 29.700 0.099 0.000 0.746 197 E HN 0.451 nan 8.360 nan 0.000 0.466 198 A N 1.454 124.385 122.820 0.185 0.000 1.940 198 A HA -0.253 4.064 4.320 -0.005 0.000 0.219 198 A C 1.627 179.377 177.584 0.277 0.000 1.176 198 A CA 1.857 54.048 52.037 0.257 0.000 0.631 198 A CB -0.474 18.777 19.000 0.420 0.000 0.814 198 A HN 0.102 nan 8.150 nan 0.000 0.446 199 D N -0.574 119.938 120.400 0.187 0.000 2.178 199 D HA -0.123 4.514 4.640 -0.005 0.000 0.201 199 D C 1.891 178.312 176.300 0.201 0.000 0.980 199 D CA 1.111 55.223 54.000 0.187 0.000 0.842 199 D CB -0.236 40.689 40.800 0.208 0.000 0.948 199 D HN 0.300 nan 8.370 nan 0.000 0.472 200 M N -0.730 119.000 119.600 0.217 0.000 2.254 200 M HA -0.095 4.383 4.480 -0.005 0.000 0.265 200 M C 2.073 178.472 176.300 0.166 0.000 1.066 200 M CA 0.576 55.970 55.300 0.157 0.000 1.123 200 M CB -1.144 31.540 32.600 0.139 0.000 1.388 200 M HN 0.306 nan 8.290 nan 0.000 0.425 201 W N 1.361 122.694 121.300 0.056 0.000 2.355 201 W HA -0.147 4.510 4.660 -0.004 0.000 0.309 201 W C 1.957 178.524 176.519 0.079 0.000 1.206 201 W CA 1.713 59.084 57.345 0.043 0.000 1.284 201 W CB -0.522 28.956 29.460 0.030 0.000 1.145 201 W HN 0.197 nan 8.180 nan 0.000 0.502 202 S N 1.379 117.301 115.700 0.371 0.000 2.370 202 S HA -0.220 4.247 4.470 -0.005 0.000 0.226 202 S C 1.845 176.551 174.600 0.176 0.000 1.033 202 S CA 1.919 60.304 58.200 0.309 0.000 1.011 202 S CB -0.559 62.806 63.200 0.275 0.000 0.852 202 S HN 0.268 nan 8.310 nan 0.000 0.457 203 I N 1.360 122.006 120.570 0.127 0.000 2.226 203 I HA -0.149 4.018 4.170 -0.005 0.000 0.245 203 I C 2.693 178.879 176.117 0.115 0.000 1.100 203 I CA 1.108 62.484 61.300 0.128 0.000 1.374 203 I CB -0.876 37.201 38.000 0.129 0.000 1.057 203 I HN 0.369 nan 8.210 nan 0.000 0.413 204 G N 0.556 109.347 108.800 -0.015 0.000 2.469 204 G HA2 -0.218 3.740 3.960 -0.005 0.000 0.219 204 G HA3 -0.218 3.740 3.960 -0.005 0.000 0.219 204 G C 1.687 176.541 174.900 -0.075 0.000 1.150 204 G CA 1.170 46.207 45.100 -0.105 0.000 0.763 204 G HN 0.272 nan 8.290 nan 0.000 0.561 205 V N 0.932 120.777 119.914 -0.115 0.000 2.379 205 V HA -0.093 4.024 4.120 -0.005 0.000 0.245 205 V C 2.773 178.965 176.094 0.163 0.000 1.044 205 V CA 1.409 63.684 62.300 -0.041 0.000 1.036 205 V CB -0.366 31.454 31.823 -0.005 0.000 0.664 205 V HN 0.386 nan 8.190 nan 0.000 0.453 206 I N 0.261 120.977 120.570 0.244 0.000 2.163 206 I HA -0.264 3.903 4.170 -0.005 0.000 0.243 206 I C 2.579 178.835 176.117 0.232 0.000 1.085 206 I CA 2.003 63.461 61.300 0.264 0.000 1.347 206 I CB -0.707 37.414 38.000 0.201 0.000 1.044 206 I HN 0.320 nan 8.210 nan 0.000 0.408 207 T N -0.192 114.515 114.554 0.256 0.000 2.720 207 T HA -0.275 4.072 4.350 -0.005 0.000 0.268 207 T C 1.794 176.663 174.700 0.282 0.000 1.037 207 T CA 1.611 63.896 62.100 0.309 0.000 1.144 207 T CB -0.552 68.580 68.868 0.439 0.000 0.864 207 T HN 0.308 nan 8.240 nan 0.000 0.444 208 Y N 1.439 121.823 120.300 0.139 0.000 2.151 208 Y HA -0.146 4.401 4.550 -0.005 0.000 0.284 208 Y C 2.063 178.020 175.900 0.096 0.000 1.166 208 Y CA 1.015 59.209 58.100 0.156 0.000 1.163 208 Y CB -0.466 37.988 38.460 -0.011 0.000 0.974 208 Y HN 0.185 nan 8.280 nan 0.000 0.511 209 I N -0.645 120.101 120.570 0.295 0.000 2.315 209 I HA -0.321 3.846 4.170 -0.005 0.000 0.248 209 I C 2.217 178.366 176.117 0.052 0.000 1.117 209 I CA 0.942 62.340 61.300 0.164 0.000 1.404 209 I CB -0.362 37.759 38.000 0.200 0.000 1.071 209 I HN 0.235 nan 8.210 nan 0.000 0.419 210 L N 0.024 121.291 121.223 0.073 0.000 2.046 210 L HA -0.207 4.130 4.340 -0.005 0.000 0.208 210 L C 2.449 179.304 176.870 -0.025 0.000 1.077 210 L CA 1.456 56.303 54.840 0.011 0.000 0.747 210 L CB -0.573 41.517 42.059 0.052 0.000 0.896 210 L HN 0.291 nan 8.230 nan 0.000 0.432 211 L N -0.715 120.496 121.223 -0.020 0.000 2.049 211 L HA -0.101 4.236 4.340 -0.005 0.000 0.203 211 L C 2.842 179.527 176.870 -0.309 0.000 1.074 211 L CA 1.477 56.252 54.840 -0.108 0.000 0.749 211 L CB -0.594 41.429 42.059 -0.061 0.000 0.907 211 L HN 0.324 nan 8.230 nan 0.000 0.439 212 S N -0.922 114.497 115.700 -0.468 0.000 2.425 212 S HA 0.107 4.574 4.470 -0.005 0.000 0.225 212 S C 1.719 175.926 174.600 -0.655 0.000 1.024 212 S CA 0.728 58.486 58.200 -0.737 0.000 0.951 212 S CB 0.502 63.168 63.200 -0.890 0.000 0.796 212 S HN 0.558 nan 8.310 nan 0.000 0.498 213 G N 1.279 109.870 108.800 -0.348 0.000 2.299 213 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.237 213 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.237 213 G C 0.310 175.102 174.900 -0.180 0.000 1.027 213 G CA 0.083 45.036 45.100 -0.246 0.000 0.619 213 G HN 1.352 nan 8.290 nan 0.000 0.513 214 A N 0.018 122.677 122.820 -0.268 0.000 2.286 214 A HA 0.795 5.112 4.320 -0.005 0.000 0.286 214 A C 0.580 178.216 177.584 0.088 0.000 1.097 214 A CA 0.946 52.942 52.037 -0.068 0.000 0.821 214 A CB 1.176 20.145 19.000 -0.052 0.000 1.076 214 A HN 1.413 nan 8.150 nan 0.000 0.490 215 S N 1.306 117.015 115.700 0.014 0.000 2.452 215 S HA 0.446 4.913 4.470 -0.005 0.000 0.284 215 S C -1.326 173.098 174.600 -0.293 0.000 1.171 215 S CA -1.584 56.548 58.200 -0.112 0.000 1.064 215 S CB 0.644 63.757 63.200 -0.145 0.000 0.967 215 S HN 0.514 nan 8.310 nan 0.000 0.484 216 P HA -0.047 nan 4.420 nan 0.000 0.219 216 P C 0.387 177.122 177.300 -0.942 0.000 1.146 216 P CA 1.279 63.596 63.100 -1.305 0.000 0.808 216 P CB 0.003 30.385 31.700 -2.196 0.000 0.779 217 F N -1.944 117.827 119.950 -0.299 0.000 2.706 217 F HA 0.266 4.790 4.527 -0.004 0.000 0.308 217 F C 1.174 176.916 175.800 -0.096 0.000 1.095 217 F CA -0.719 57.191 58.000 -0.149 0.000 1.244 217 F CB -0.393 38.549 39.000 -0.096 0.000 1.063 217 F HN -0.222 nan 8.300 nan 0.000 0.582 218 L N 0.999 122.233 121.223 0.019 0.000 2.453 218 L HA 0.530 4.867 4.340 -0.005 0.000 0.272 218 L C 0.527 177.414 176.870 0.029 0.000 1.182 218 L CA 0.422 55.271 54.840 0.016 0.000 0.858 218 L CB 0.225 42.277 42.059 -0.011 0.000 1.120 218 L HN 0.150 nan 8.230 nan 0.000 0.474 219 G N 2.899 111.721 108.800 0.036 0.000 3.175 219 G HA2 0.315 4.272 3.960 -0.005 0.000 0.255 219 G HA3 0.315 4.272 3.960 -0.005 0.000 0.255 219 G C 0.014 174.932 174.900 0.029 0.000 1.352 219 G CA -0.308 44.812 45.100 0.034 0.000 1.037 219 G HN 0.560 nan 8.290 nan 0.000 0.556 220 E N -0.515 119.701 120.200 0.027 0.000 2.358 220 E HA 0.057 4.404 4.350 -0.005 0.000 0.195 220 E C 1.231 177.843 176.600 0.020 0.000 1.010 220 E CA 0.911 57.325 56.400 0.024 0.000 0.856 220 E CB 0.167 29.880 29.700 0.022 0.000 0.795 220 E HN 0.547 nan 8.360 nan 0.000 0.504 221 T N -3.479 111.086 114.554 0.019 0.000 2.887 221 T HA 0.419 4.766 4.350 -0.005 0.000 0.292 221 T C 0.814 175.523 174.700 0.015 0.000 1.087 221 T CA -0.844 61.265 62.100 0.015 0.000 1.009 221 T CB 2.504 71.379 68.868 0.011 0.000 1.203 221 T HN -0.276 nan 8.240 nan 0.000 0.518 222 K N -0.035 120.371 120.400 0.011 0.000 2.025 222 K HA -0.143 4.175 4.320 -0.005 0.000 0.207 222 K C 2.421 179.025 176.600 0.005 0.000 1.049 222 K CA 1.538 57.830 56.287 0.009 0.000 0.933 222 K CB -0.235 32.267 32.500 0.005 0.000 0.714 222 K HN 0.759 nan 8.250 nan 0.000 0.438 223 Q N 0.877 120.678 119.800 0.002 0.000 2.082 223 Q HA -0.305 4.032 4.340 -0.005 0.000 0.211 223 Q C 1.960 177.963 176.000 0.006 0.000 1.002 223 Q CA 2.197 58.000 55.803 -0.000 0.000 0.868 223 Q CB -0.094 28.643 28.738 -0.000 0.000 0.931 223 Q HN 0.385 nan 8.270 nan 0.000 0.414 224 E N -1.097 119.112 120.200 0.014 0.000 2.072 224 E HA -0.134 4.213 4.350 -0.005 0.000 0.190 224 E C 1.871 178.494 176.600 0.038 0.000 0.982 224 E CA 1.500 57.915 56.400 0.025 0.000 0.803 224 E CB 0.075 29.792 29.700 0.027 0.000 0.755 224 E HN 0.437 nan 8.360 nan 0.000 0.453 225 T N 1.585 116.160 114.554 0.035 0.000 2.665 225 T HA -0.189 4.158 4.350 -0.005 0.000 0.268 225 T C 1.855 176.575 174.700 0.035 0.000 1.035 225 T CA 1.335 63.465 62.100 0.049 0.000 1.151 225 T CB -0.191 68.696 68.868 0.032 0.000 0.862 225 T HN 0.166 nan 8.240 nan 0.000 0.438 226 L N 0.367 121.591 121.223 0.003 0.000 2.109 226 L HA -0.055 4.282 4.340 -0.005 0.000 0.207 226 L C 2.947 179.799 176.870 -0.029 0.000 1.086 226 L CA 0.986 55.807 54.840 -0.031 0.000 0.760 226 L CB -1.057 40.980 42.059 -0.037 0.000 0.910 226 L HN 0.248 nan 8.230 nan 0.000 0.437 227 T N -0.085 114.469 114.554 -0.000 0.000 2.684 227 T HA -0.169 4.178 4.350 -0.005 0.000 0.267 227 T C 1.736 176.460 174.700 0.041 0.000 1.036 227 T CA 1.611 63.718 62.100 0.012 0.000 1.148 227 T CB -0.265 68.616 68.868 0.021 0.000 0.863 227 T HN 0.318 nan 8.240 nan 0.000 0.436 228 N N 0.920 119.674 118.700 0.088 0.000 2.223 228 N HA 0.003 4.740 4.740 -0.005 0.000 0.185 228 N C 1.882 177.521 175.510 0.216 0.000 1.016 228 N CA 0.924 54.094 53.050 0.201 0.000 0.863 228 N CB -0.330 38.330 38.487 0.287 0.000 0.983 228 N HN 0.415 nan 8.380 nan 0.000 0.429 229 I N -0.025 120.535 120.570 -0.017 0.000 2.193 229 I HA -0.179 3.988 4.170 -0.005 0.000 0.240 229 I C 2.462 178.441 176.117 -0.229 0.000 1.084 229 I CA 0.751 61.855 61.300 -0.327 0.000 1.365 229 I CB -0.288 37.479 38.000 -0.388 0.000 1.064 229 I HN 0.037 nan 8.210 nan 0.000 0.410 230 S N 0.429 116.034 115.700 -0.157 0.000 2.382 230 S HA -0.162 4.305 4.470 -0.005 0.000 0.228 230 S C 2.110 176.689 174.600 -0.036 0.000 1.027 230 S CA 1.497 59.622 58.200 -0.125 0.000 0.991 230 S CB -0.197 62.948 63.200 -0.092 0.000 0.823 230 S HN 0.472 nan 8.310 nan 0.000 0.469 231 A N 0.140 122.975 122.820 0.025 0.000 2.066 231 A HA 0.288 4.605 4.320 -0.005 0.000 0.218 231 A C 1.177 178.853 177.584 0.154 0.000 1.157 231 A CA 0.940 53.023 52.037 0.076 0.000 0.670 231 A CB -0.382 18.666 19.000 0.080 0.000 0.804 231 A HN 0.996 nan 8.150 nan 0.000 0.453 232 V N -0.093 119.969 119.914 0.248 0.000 5.925 232 V HA -0.195 3.922 4.120 -0.005 0.000 0.321 232 V C 0.012 176.398 176.094 0.486 0.000 0.499 232 V CA 0.817 63.411 62.300 0.490 0.000 0.667 232 V CB -2.682 29.394 31.823 0.422 0.000 0.336 232 V HN 0.825 nan 8.190 nan 0.000 1.132 233 N N 2.332 121.287 118.700 0.425 0.000 2.482 233 N HA 0.519 5.257 4.740 -0.005 0.000 0.242 233 N C -0.743 174.877 175.510 0.184 0.000 1.100 233 N CA -0.211 52.977 53.050 0.230 0.000 0.946 233 N CB 0.394 38.970 38.487 0.149 0.000 1.227 233 N HN 0.768 nan 8.380 nan 0.000 0.508 234 Y N 0.138 120.345 120.300 -0.154 0.000 2.609 234 Y HA 0.676 5.223 4.550 -0.004 0.000 0.336 234 Y C -1.800 173.913 175.900 -0.311 0.000 1.129 234 Y CA -1.342 56.526 58.100 -0.387 0.000 1.040 234 Y CB 1.194 39.145 38.460 -0.849 0.000 1.310 234 Y HN 0.171 nan 8.280 nan 0.000 0.460 235 D N 1.138 121.267 120.400 -0.452 0.000 2.661 235 D HA 0.371 5.008 4.640 -0.005 0.000 0.228 235 D C -1.670 174.424 176.300 -0.345 0.000 1.183 235 D CA -0.793 52.902 54.000 -0.508 0.000 0.844 235 D CB 1.530 42.190 40.800 -0.234 0.000 1.555 235 D HN 0.447 nan 8.370 nan 0.000 0.453 236 F N 1.771 121.553 119.950 -0.281 0.000 2.613 236 F HA 0.151 4.676 4.527 -0.005 0.000 0.341 236 F C 0.591 176.372 175.800 -0.033 0.000 1.288 236 F CA -0.223 57.486 58.000 -0.485 0.000 1.103 236 F CB -0.177 38.447 39.000 -0.627 0.000 1.423 236 F HN -0.007 nan 8.300 nan 0.000 0.651 237 D N 3.555 124.164 120.400 0.347 0.000 2.349 237 D HA -0.032 4.605 4.640 -0.005 0.000 0.266 237 D C 1.441 177.918 176.300 0.295 0.000 1.293 237 D CA 0.200 54.366 54.000 0.278 0.000 0.926 237 D CB 0.550 41.490 40.800 0.233 0.000 1.090 237 D HN 0.437 nan 8.370 nan 0.000 0.502 238 E N 2.309 122.608 120.200 0.164 0.000 2.197 238 E HA -0.308 4.039 4.350 -0.005 0.000 0.205 238 E C 1.548 178.161 176.600 0.021 0.000 1.029 238 E CA 0.962 57.428 56.400 0.110 0.000 0.828 238 E CB 0.086 29.814 29.700 0.046 0.000 0.737 238 E HN 0.688 nan 8.360 nan 0.000 0.464 239 E N -0.399 119.744 120.200 -0.096 0.000 2.132 239 E HA -0.264 4.083 4.350 -0.005 0.000 0.218 239 E C 1.859 178.272 176.600 -0.312 0.000 1.058 239 E CA 2.070 58.292 56.400 -0.296 0.000 0.882 239 E CB -0.200 29.155 29.700 -0.575 0.000 0.774 239 E HN 0.478 nan 8.360 nan 0.000 0.467 240 Y N -2.308 117.965 120.300 -0.044 0.000 2.396 240 Y HA 0.078 4.626 4.550 -0.005 0.000 0.292 240 Y C 1.568 177.239 175.900 -0.382 0.000 1.128 240 Y CA -0.116 57.815 58.100 -0.282 0.000 1.194 240 Y CB 0.204 38.352 38.460 -0.519 0.000 1.124 240 Y HN -0.025 nan 8.280 nan 0.000 0.543 241 F N 0.213 120.236 119.950 0.122 0.000 2.645 241 F HA 0.077 4.601 4.527 -0.005 0.000 0.300 241 F C 1.995 177.801 175.800 0.010 0.000 1.115 241 F CA -0.096 57.938 58.000 0.057 0.000 1.355 241 F CB -0.344 38.720 39.000 0.107 0.000 1.026 241 F HN 0.008 nan 8.300 nan 0.000 0.536 242 S N -0.253 115.513 115.700 0.109 0.000 2.370 242 S HA -0.270 4.197 4.470 -0.005 0.000 0.226 242 S C 1.467 176.091 174.600 0.039 0.000 1.033 242 S CA 1.593 59.827 58.200 0.058 0.000 1.011 242 S CB -0.511 62.700 63.200 0.019 0.000 0.852 242 S HN 0.619 nan 8.310 nan 0.000 0.457 243 N N 0.789 119.505 118.700 0.028 0.000 2.275 243 N HA 0.170 4.907 4.740 -0.005 0.000 0.236 243 N C -1.069 174.454 175.510 0.023 0.000 1.154 243 N CA -0.152 52.909 53.050 0.018 0.000 0.866 243 N CB 0.417 38.910 38.487 0.009 0.000 1.093 243 N HN 0.226 nan 8.380 nan 0.000 0.515 244 T N 0.469 115.046 114.554 0.040 0.000 2.856 244 T HA 0.141 4.488 4.350 -0.005 0.000 0.292 244 T C 0.447 175.139 174.700 -0.014 0.000 0.980 244 T CA -0.568 61.555 62.100 0.038 0.000 1.091 244 T CB 1.409 70.356 68.868 0.133 0.000 0.936 244 T HN 0.217 nan 8.240 nan 0.000 0.503 245 S N 2.753 118.438 115.700 -0.025 0.000 2.584 245 S HA 0.119 4.586 4.470 -0.005 0.000 0.270 245 S C 1.163 175.682 174.600 -0.136 0.000 1.346 245 S CA -0.675 57.498 58.200 -0.046 0.000 1.018 245 S CB 0.749 63.958 63.200 0.015 0.000 0.899 245 S HN 0.636 nan 8.310 nan 0.000 0.542 246 E N 0.858 120.993 120.200 -0.108 0.000 2.150 246 E HA -0.054 4.293 4.350 -0.005 0.000 0.193 246 E C 1.847 178.366 176.600 -0.134 0.000 0.985 246 E CA 0.735 57.050 56.400 -0.142 0.000 0.814 246 E CB -0.383 29.267 29.700 -0.083 0.000 0.752 246 E HN 0.681 nan 8.360 nan 0.000 0.466 247 L N 0.451 121.626 121.223 -0.080 0.000 2.027 247 L HA -0.156 4.181 4.340 -0.005 0.000 0.206 247 L C 2.581 179.299 176.870 -0.254 0.000 1.074 247 L CA 1.164 56.003 54.840 -0.003 0.000 0.745 247 L CB -0.516 41.625 42.059 0.136 0.000 0.898 247 L HN 0.062 nan 8.230 nan 0.000 0.433 248 A N 0.138 122.520 122.820 -0.731 0.000 1.883 248 A HA -0.248 4.069 4.320 -0.005 0.000 0.217 248 A C 2.302 179.484 177.584 -0.670 0.000 1.186 248 A CA 1.879 53.073 52.037 -1.405 0.000 0.624 248 A CB -0.404 17.957 19.000 -1.065 0.000 0.822 248 A HN 0.317 nan 8.150 nan 0.000 0.444 249 K N -0.700 119.409 120.400 -0.486 0.000 2.009 249 K HA -0.216 4.101 4.320 -0.005 0.000 0.210 249 K C 1.921 178.363 176.600 -0.264 0.000 1.049 249 K CA 1.738 57.662 56.287 -0.606 0.000 0.929 249 K CB -0.307 31.647 32.500 -0.911 0.000 0.714 249 K HN 0.552 nan 8.250 nan 0.000 0.440 250 D N 0.164 120.474 120.400 -0.150 0.000 2.104 250 D HA -0.195 4.442 4.640 -0.005 0.000 0.194 250 D C 1.688 178.014 176.300 0.043 0.000 0.994 250 D CA 1.005 55.018 54.000 0.023 0.000 0.830 250 D CB -0.108 40.770 40.800 0.131 0.000 0.959 250 D HN 0.144 nan 8.370 nan 0.000 0.452 251 F N 0.742 120.560 119.950 -0.221 0.000 2.063 251 F HA -0.206 4.318 4.527 -0.005 0.000 0.298 251 F C 2.057 177.756 175.800 -0.168 0.000 1.109 251 F CA 1.646 59.394 58.000 -0.419 0.000 1.212 251 F CB -0.244 38.489 39.000 -0.444 0.000 0.973 251 F HN 0.023 nan 8.300 nan 0.000 0.480 252 I N -0.212 120.380 120.570 0.036 0.000 2.315 252 I HA -0.257 3.910 4.170 -0.005 0.000 0.248 252 I C 2.552 178.697 176.117 0.047 0.000 1.117 252 I CA 1.349 62.683 61.300 0.057 0.000 1.404 252 I CB -0.488 37.671 38.000 0.266 0.000 1.071 252 I HN 0.079 nan 8.210 nan 0.000 0.419 253 R N 0.665 121.271 120.500 0.176 0.000 2.189 253 R HA -0.054 4.283 4.340 -0.005 0.000 0.218 253 R C 2.278 178.633 176.300 0.092 0.000 1.074 253 R CA 0.796 57.033 56.100 0.229 0.000 0.991 253 R CB -0.007 30.455 30.300 0.271 0.000 0.883 253 R HN 0.177 nan 8.270 nan 0.000 0.457 254 R N -0.173 120.323 120.500 -0.006 0.000 2.310 254 R HA 0.096 4.433 4.340 -0.005 0.000 0.202 254 R C 1.184 177.431 176.300 -0.088 0.000 0.933 254 R CA 0.290 56.372 56.100 -0.030 0.000 1.054 254 R CB 0.314 30.594 30.300 -0.032 0.000 0.985 254 R HN 0.251 nan 8.270 nan 0.000 0.489 255 L N -0.352 120.781 121.223 -0.151 0.000 2.537 255 L HA 0.185 4.522 4.340 -0.005 0.000 0.224 255 L C 0.394 177.200 176.870 -0.107 0.000 1.065 255 L CA 0.120 54.867 54.840 -0.155 0.000 0.860 255 L CB 0.488 42.374 42.059 -0.289 0.000 1.086 255 L HN 0.069 nan 8.230 nan 0.000 0.482 256 L N 1.718 122.841 121.223 -0.166 0.000 2.598 256 L HA 0.268 4.605 4.340 -0.005 0.000 0.241 256 L C -0.877 176.091 176.870 0.164 0.000 1.244 256 L CA -0.292 54.378 54.840 -0.284 0.000 1.198 256 L CB 0.464 42.149 42.059 -0.623 0.000 1.448 256 L HN -0.117 nan 8.230 nan 0.000 0.406 257 V N 1.010 121.105 119.914 0.302 0.000 2.378 257 V HA 0.167 4.284 4.120 -0.005 0.000 0.288 257 V C 1.176 177.451 176.094 0.302 0.000 1.016 257 V CA -0.745 61.718 62.300 0.272 0.000 0.840 257 V CB 1.855 33.778 31.823 0.167 0.000 0.994 257 V HN 0.500 nan 8.190 nan 0.000 0.431 258 K N 2.134 122.679 120.400 0.242 0.000 2.015 258 K HA -0.190 4.127 4.320 -0.005 0.000 0.216 258 K C 0.882 177.510 176.600 0.047 0.000 1.052 258 K CA 1.723 58.073 56.287 0.105 0.000 0.937 258 K CB 0.040 32.579 32.500 0.065 0.000 0.719 258 K HN 0.796 nan 8.250 nan 0.000 0.446 259 D N 0.418 120.855 120.400 0.062 0.000 2.363 259 D HA 0.012 4.649 4.640 -0.005 0.000 0.263 259 D C -1.942 174.393 176.300 0.058 0.000 1.258 259 D CA -1.765 52.260 54.000 0.041 0.000 0.907 259 D CB 1.383 42.208 40.800 0.042 0.000 1.107 259 D HN 0.024 nan 8.370 nan 0.000 0.495 260 P HA -0.130 nan 4.420 nan 0.000 0.219 260 P C 1.113 178.450 177.300 0.063 0.000 1.146 260 P CA 0.975 64.111 63.100 0.060 0.000 0.808 260 P CB 0.362 32.085 31.700 0.038 0.000 0.779 261 K N -0.305 120.123 120.400 0.048 0.000 2.062 261 K HA 0.002 4.319 4.320 -0.005 0.000 0.205 261 K C 2.007 178.639 176.600 0.053 0.000 1.051 261 K CA 1.150 57.464 56.287 0.045 0.000 0.941 261 K CB -0.527 31.992 32.500 0.033 0.000 0.719 261 K HN 0.097 nan 8.250 nan 0.000 0.440 262 R N 0.834 121.368 120.500 0.057 0.000 2.280 262 R HA 0.023 4.361 4.340 -0.005 0.000 0.207 262 R C 1.099 177.442 176.300 0.071 0.000 1.043 262 R CA 0.171 56.307 56.100 0.061 0.000 1.006 262 R CB -0.147 30.190 30.300 0.061 0.000 0.885 262 R HN 0.076 nan 8.270 nan 0.000 0.467 263 R N 0.557 121.106 120.500 0.083 0.000 2.594 263 R HA 0.079 4.416 4.340 -0.005 0.000 0.272 263 R C 0.281 176.622 176.300 0.069 0.000 1.074 263 R CA -0.101 56.052 56.100 0.089 0.000 1.105 263 R CB 0.481 30.857 30.300 0.127 0.000 1.008 263 R HN 0.025 nan 8.270 nan 0.000 0.472 267 A N 0.567 123.518 122.820 0.219 0.000 2.014 267 A HA -0.087 4.230 4.320 -0.005 0.000 0.218 267 A C 1.857 179.532 177.584 0.152 0.000 1.163 267 A CA 1.725 53.886 52.037 0.207 0.000 0.652 267 A CB -0.479 18.651 19.000 0.216 0.000 0.808 267 A HN 0.621 nan 8.150 nan 0.000 0.449 268 Q N 0.258 120.147 119.800 0.148 0.000 2.172 268 Q HA -0.108 4.230 4.340 -0.005 0.000 0.200 268 Q C 2.316 178.442 176.000 0.210 0.000 0.964 268 Q CA 1.552 57.448 55.803 0.156 0.000 0.855 268 Q CB -0.342 28.476 28.738 0.133 0.000 0.918 268 Q HN 0.814 nan 8.270 nan 0.000 0.444 269 S N 1.071 116.891 115.700 0.201 0.000 2.383 269 S HA -0.068 4.399 4.470 -0.005 0.000 0.227 269 S C 1.963 176.782 174.600 0.364 0.000 1.026 269 S CA 0.632 59.018 58.200 0.309 0.000 0.981 269 S CB -0.414 62.931 63.200 0.241 0.000 0.818 269 S HN 0.272 nan 8.310 nan 0.000 0.472 270 L N 0.822 122.173 121.223 0.213 0.000 2.291 270 L HA 0.137 4.474 4.340 -0.005 0.000 0.214 270 L C 2.163 179.108 176.870 0.124 0.000 1.120 270 L CA 0.817 55.734 54.840 0.129 0.000 0.799 270 L CB -0.274 41.798 42.059 0.022 0.000 0.925 270 L HN 0.266 nan 8.230 nan 0.000 0.446 271 E N -1.501 118.795 120.200 0.159 0.000 2.479 271 E HA 0.036 4.383 4.350 -0.005 0.000 0.193 271 E C 0.327 177.034 176.600 0.179 0.000 1.049 271 E CA 0.063 56.543 56.400 0.133 0.000 0.870 271 E CB -0.057 29.708 29.700 0.108 0.000 0.944 271 E HN 0.376 nan 8.360 nan 0.000 0.492 272 H N 0.382 119.559 119.070 0.178 0.000 2.707 272 H HA 0.099 4.653 4.556 -0.005 0.000 0.359 272 H C 0.934 176.366 175.328 0.174 0.000 1.113 272 H CA 0.252 56.439 56.048 0.232 0.000 1.422 272 H CB 1.217 31.242 29.762 0.438 0.000 1.443 272 H HN -0.082 nan 8.280 nan 0.000 0.591 273 S N 3.436 119.075 115.700 -0.102 0.000 2.400 273 S HA -0.187 4.280 4.470 -0.005 0.000 0.232 273 S C 1.704 176.403 174.600 0.165 0.000 1.025 273 S CA 1.039 59.244 58.200 0.008 0.000 0.993 273 S CB -0.231 62.935 63.200 -0.056 0.000 0.808 273 S HN 0.759 nan 8.310 nan 0.000 0.478 274 W N 1.768 123.155 121.300 0.147 0.000 2.402 274 W HA 0.046 4.703 4.660 -0.005 0.000 0.286 274 W C 1.401 177.900 176.519 -0.033 0.000 1.221 274 W CA 0.689 58.088 57.345 0.090 0.000 1.257 274 W CB -0.071 29.473 29.460 0.140 0.000 1.120 274 W HN 0.162 nan 8.180 nan 0.000 0.551 275 I N -0.180 120.377 120.570 -0.021 0.000 3.081 275 I HA 0.031 4.198 4.170 -0.005 0.000 0.274 275 I C 0.871 176.926 176.117 -0.104 0.000 1.178 275 I CA 0.375 61.549 61.300 -0.210 0.000 1.460 275 I CB -1.369 36.565 38.000 -0.109 0.000 1.137 275 I HN -0.261 nan 8.210 nan 0.000 0.443 276 K N 2.334 122.732 120.400 -0.004 0.000 2.350 276 K HA 0.388 4.705 4.320 -0.005 0.000 0.279 276 K C 0.353 176.932 176.600 -0.034 0.000 1.027 276 K CA -0.023 56.259 56.287 -0.007 0.000 0.969 276 K CB 1.113 33.629 32.500 0.026 0.000 0.954 276 K HN 0.160 nan 8.250 nan 0.000 0.474 277 A N 0.000 122.797 122.820 -0.039 0.000 2.254 277 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 277 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 277 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486