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 1a2z_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKVLITGFE PFGGDSKNPT EQIAKYFDRK QIGNAMVYGR VLPVSVKRAT DATA SEQUENCE IELKRYLEEI KPEIVINLGL APTYSNITVE RIAVNIIDAR IPDNDGYQPI DATA SEQUENCE DEKIEEDAPL AYMATLPVRA ITKTLRDNGI PATISYSAGT YLCNYVMFKT DATA SEQUENCE LHFSKIEGYP LKAGFIHVPY TPDQVVNKFF LLGKNTPSMC LEAEIKAIEL DATA SEQUENCE AVKVSLDYLE KDRDDIKIPL 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 1.684 122.096 120.400 0.020 0.000 2.127 2 K HA 0.591 4.911 4.320 0.001 0.000 0.240 2 K C -1.090 175.542 176.600 0.053 0.000 1.024 2 K CA -0.462 55.839 56.287 0.022 0.000 0.918 2 K CB 0.756 33.265 32.500 0.016 0.000 1.108 2 K HN 0.504 nan 8.250 nan 0.000 0.485 3 K N 0.702 121.131 120.400 0.047 0.000 2.345 3 K HA 0.442 4.762 4.320 0.001 0.000 0.255 3 K C -1.022 175.612 176.600 0.056 0.000 0.934 3 K CA -0.768 55.582 56.287 0.104 0.000 0.801 3 K CB 2.066 34.566 32.500 0.000 0.000 1.137 3 K HN 0.139 nan 8.250 nan 0.000 0.424 4 V N 3.801 123.786 119.914 0.119 0.000 2.540 4 V HA 0.342 4.463 4.120 0.001 0.000 0.302 4 V C -0.964 175.170 176.094 0.066 0.000 1.035 4 V CA -0.992 61.333 62.300 0.041 0.000 0.873 4 V CB 1.657 33.478 31.823 -0.005 0.000 0.992 4 V HN 0.561 nan 8.190 nan 0.000 0.428 5 L N 6.823 128.037 121.223 -0.015 0.000 2.296 5 L HA 0.673 5.013 4.340 0.001 0.000 0.286 5 L C -0.659 176.162 176.870 -0.082 0.000 1.023 5 L CA 0.269 55.088 54.840 -0.035 0.000 0.812 5 L CB 1.049 43.054 42.059 -0.089 0.000 1.223 5 L HN 0.545 nan 8.230 nan 0.000 0.421 6 I N 4.320 124.839 120.570 -0.085 0.000 2.404 6 I HA 0.459 4.629 4.170 0.001 0.000 0.293 6 I C -0.054 175.975 176.117 -0.146 0.000 0.992 6 I CA -0.452 60.771 61.300 -0.128 0.000 1.149 6 I CB 2.054 39.989 38.000 -0.108 0.000 1.315 6 I HN 0.738 nan 8.210 nan 0.000 0.446 7 T N 1.864 116.301 114.554 -0.195 0.000 2.885 7 T HA 0.831 5.181 4.350 0.001 0.000 0.285 7 T C -0.115 174.427 174.700 -0.263 0.000 1.019 7 T CA -0.743 61.218 62.100 -0.232 0.000 1.010 7 T CB 2.119 70.831 68.868 -0.259 0.000 1.022 7 T HN 0.719 nan 8.240 nan 0.000 0.466 8 G N 0.448 109.105 108.800 -0.238 0.000 3.140 8 G HA2 0.749 4.709 3.960 0.001 0.000 0.271 8 G HA3 0.749 4.709 3.960 0.001 0.000 0.271 8 G C -1.846 172.905 174.900 -0.249 0.000 1.370 8 G CA -1.019 43.980 45.100 -0.168 0.000 1.014 8 G HN 0.593 nan 8.290 nan 0.000 0.541 9 F N -0.034 120.004 119.950 0.147 0.000 2.588 9 F HA 0.390 4.918 4.527 0.001 0.000 0.314 9 F C 0.690 176.637 175.800 0.244 0.000 1.069 9 F CA -0.816 57.339 58.000 0.259 0.000 0.931 9 F CB 2.117 41.431 39.000 0.525 0.000 1.260 9 F HN 0.713 nan 8.300 nan 0.000 0.465 10 E N 1.745 122.225 120.200 0.466 0.000 2.435 10 E HA 0.293 4.644 4.350 0.001 0.000 0.254 10 E C -2.678 174.169 176.600 0.412 0.000 1.289 10 E CA -1.797 54.797 56.400 0.323 0.000 0.983 10 E CB -0.342 29.489 29.700 0.220 0.000 1.010 10 E HN 0.139 nan 8.360 nan 0.000 0.509 11 P HA 0.053 nan 4.420 nan 0.000 0.268 11 P C -1.230 176.309 177.300 0.397 0.000 1.204 11 P CA 0.373 63.653 63.100 0.300 0.000 0.768 11 P CB 0.215 32.025 31.700 0.184 0.000 0.842 12 F N 0.301 120.305 119.950 0.090 0.000 2.618 12 F HA 0.521 5.048 4.527 0.001 0.000 0.332 12 F C 1.385 177.228 175.800 0.071 0.000 1.061 12 F CA -1.433 56.615 58.000 0.081 0.000 0.974 12 F CB 0.026 39.075 39.000 0.083 0.000 1.310 12 F HN 0.465 nan 8.300 nan 0.000 0.491 13 G N 1.055 110.020 108.800 0.276 0.000 2.242 13 G HA2 0.177 4.137 3.960 0.001 0.000 0.265 13 G HA3 0.177 4.137 3.960 0.001 0.000 0.265 13 G C 1.035 176.010 174.900 0.124 0.000 0.832 13 G CA 1.213 46.410 45.100 0.163 0.000 1.181 13 G HN 1.867 nan 8.290 nan 0.000 0.428 14 G N -0.697 108.167 108.800 0.107 0.000 2.213 14 G HA2 -0.234 3.726 3.960 0.001 0.000 0.236 14 G HA3 -0.234 3.726 3.960 0.001 0.000 0.236 14 G C 0.087 175.037 174.900 0.083 0.000 0.991 14 G CA 0.374 45.522 45.100 0.080 0.000 0.629 14 G HN 0.735 nan 8.290 nan 0.000 0.517 15 D N 0.287 120.757 120.400 0.117 0.000 2.193 15 D HA 0.535 5.175 4.640 0.001 0.000 0.249 15 D C 1.583 177.941 176.300 0.098 0.000 1.034 15 D CA 0.384 54.447 54.000 0.105 0.000 0.902 15 D CB 1.604 42.503 40.800 0.165 0.000 1.182 15 D HN 0.285 nan 8.370 nan 0.000 0.436 16 S N 1.002 116.743 115.700 0.067 0.000 2.501 16 S HA 0.048 4.518 4.470 0.001 0.000 0.220 16 S C 0.641 175.287 174.600 0.077 0.000 0.997 16 S CA 0.451 58.690 58.200 0.064 0.000 0.919 16 S CB 0.423 63.647 63.200 0.039 0.000 0.778 16 S HN 0.297 nan 8.310 nan 0.000 0.523 17 K N 0.735 121.185 120.400 0.084 0.000 2.444 17 K HA 0.466 4.787 4.320 0.001 0.000 0.252 17 K C -1.536 175.136 176.600 0.119 0.000 0.993 17 K CA -0.820 55.521 56.287 0.091 0.000 0.847 17 K CB 1.247 33.785 32.500 0.063 0.000 1.340 17 K HN 0.016 nan 8.250 nan 0.000 0.446 18 N N 1.974 120.746 118.700 0.119 0.000 2.519 18 N HA 0.223 4.963 4.740 0.001 0.000 0.286 18 N C -2.246 173.320 175.510 0.092 0.000 1.079 18 N CA -2.003 51.116 53.050 0.115 0.000 0.878 18 N CB 1.710 40.299 38.487 0.171 0.000 1.375 18 N HN 0.208 nan 8.380 nan 0.000 0.514 19 P HA -0.100 nan 4.420 nan 0.000 0.222 19 P C 1.077 178.409 177.300 0.053 0.000 1.147 19 P CA 1.291 64.423 63.100 0.053 0.000 0.790 19 P CB 0.039 31.765 31.700 0.044 0.000 0.780 20 T N -2.833 111.760 114.554 0.065 0.000 2.995 20 T HA -0.115 4.236 4.350 0.001 0.000 0.269 20 T C 1.860 176.603 174.700 0.071 0.000 1.091 20 T CA 0.898 63.036 62.100 0.062 0.000 1.128 20 T CB -0.635 68.272 68.868 0.065 0.000 0.891 20 T HN 0.225 nan 8.240 nan 0.000 0.492 21 E N 0.502 120.758 120.200 0.094 0.000 2.047 21 E HA -0.185 4.166 4.350 0.001 0.000 0.191 21 E C 2.370 179.009 176.600 0.065 0.000 0.987 21 E CA 0.787 57.238 56.400 0.085 0.000 0.799 21 E CB -0.080 29.685 29.700 0.109 0.000 0.752 21 E HN 0.289 nan 8.360 nan 0.000 0.449 22 Q N 0.470 120.306 119.800 0.058 0.000 2.124 22 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 22 Q C 2.255 178.289 176.000 0.057 0.000 0.977 22 Q CA 1.078 56.909 55.803 0.046 0.000 0.850 22 Q CB -0.223 28.529 28.738 0.023 0.000 0.901 22 Q HN 0.468 nan 8.270 nan 0.000 0.429 23 I N 0.182 120.791 120.570 0.065 0.000 2.202 23 I HA -0.263 3.908 4.170 0.001 0.000 0.242 23 I C 2.218 178.469 176.117 0.223 0.000 1.091 23 I CA 1.116 62.487 61.300 0.119 0.000 1.368 23 I CB -0.425 37.655 38.000 0.134 0.000 1.058 23 I HN 0.070 nan 8.210 nan 0.000 0.410 24 A N 0.766 123.671 122.820 0.142 0.000 1.902 24 A HA -0.223 4.098 4.320 0.001 0.000 0.217 24 A C 2.308 179.949 177.584 0.096 0.000 1.181 24 A CA 1.651 53.758 52.037 0.117 0.000 0.623 24 A CB -0.459 18.549 19.000 0.014 0.000 0.818 24 A HN 0.325 nan 8.150 nan 0.000 0.443 25 K N -1.786 118.652 120.400 0.064 0.000 2.097 25 K HA -0.156 4.164 4.320 0.001 0.000 0.206 25 K C 1.955 178.561 176.600 0.011 0.000 1.049 25 K CA 1.618 57.922 56.287 0.028 0.000 0.933 25 K CB -0.369 32.147 32.500 0.026 0.000 0.717 25 K HN 0.647 nan 8.250 nan 0.000 0.442 26 Y N 0.440 120.675 120.300 -0.109 0.000 2.145 26 Y HA -0.225 4.325 4.550 0.001 0.000 0.286 26 Y C 1.661 177.396 175.900 -0.276 0.000 1.145 26 Y CA 1.537 59.493 58.100 -0.239 0.000 1.148 26 Y CB -0.190 38.039 38.460 -0.384 0.000 0.981 26 Y HN -0.093 nan 8.280 nan 0.000 0.507 27 F N 0.591 120.539 119.950 -0.004 0.000 2.661 27 F HA 0.027 4.555 4.527 0.001 0.000 0.298 27 F C 0.841 176.540 175.800 -0.169 0.000 1.137 27 F CA 0.669 58.604 58.000 -0.109 0.000 1.454 27 F CB -0.708 38.304 39.000 0.022 0.000 1.103 27 F HN -0.007 nan 8.300 nan 0.000 0.577 28 D N 0.505 120.898 120.400 -0.012 0.000 2.493 28 D HA 0.031 4.672 4.640 0.001 0.000 0.240 28 D C 0.724 176.931 176.300 -0.156 0.000 1.142 28 D CA 0.495 54.445 54.000 -0.084 0.000 0.872 28 D CB 0.347 41.096 40.800 -0.084 0.000 1.173 28 D HN 0.178 nan 8.370 nan 0.000 0.467 29 R N 0.349 120.718 120.500 -0.218 0.000 3.989 29 R HA -0.204 4.137 4.340 0.001 0.000 0.377 29 R C -0.202 175.990 176.300 -0.181 0.000 1.158 29 R CA 0.937 56.894 56.100 -0.238 0.000 1.035 29 R CB -1.457 28.726 30.300 -0.195 0.000 1.557 29 R HN 0.478 nan 8.270 nan 0.000 0.551 30 K N 1.549 121.865 120.400 -0.140 0.000 2.143 30 K HA 0.199 4.520 4.320 0.001 0.000 0.272 30 K C 0.100 176.669 176.600 -0.052 0.000 1.001 30 K CA -0.491 55.738 56.287 -0.096 0.000 0.915 30 K CB 1.298 33.755 32.500 -0.072 0.000 1.047 30 K HN 0.051 nan 8.250 nan 0.000 0.458 31 Q N 3.222 122.997 119.800 -0.041 0.000 2.274 31 Q HA 0.292 4.633 4.340 0.001 0.000 0.256 31 Q C -1.090 174.918 176.000 0.014 0.000 0.927 31 Q CA -0.311 55.480 55.803 -0.020 0.000 0.939 31 Q CB 0.655 29.379 28.738 -0.024 0.000 1.201 31 Q HN 0.513 nan 8.270 nan 0.000 0.426 32 I N 4.980 125.561 120.570 0.018 0.000 2.411 32 I HA 0.386 4.556 4.170 0.001 0.000 0.284 32 I C 0.809 176.934 176.117 0.012 0.000 1.012 32 I CA -0.273 61.044 61.300 0.029 0.000 1.119 32 I CB 1.228 39.239 38.000 0.018 0.000 1.261 32 I HN 1.048 nan 8.210 nan 0.000 0.448 33 G N 6.107 114.916 108.800 0.016 0.000 2.583 33 G HA2 -0.387 3.574 3.960 0.001 0.000 0.292 33 G HA3 -0.387 3.574 3.960 0.001 0.000 0.292 33 G C 0.362 175.265 174.900 0.006 0.000 1.203 33 G CA 0.582 45.688 45.100 0.010 0.000 0.987 33 G HN 0.713 nan 8.290 nan 0.000 0.554 34 N N 2.038 120.740 118.700 0.005 0.000 2.714 34 N HA 0.580 5.321 4.740 0.001 0.000 0.298 34 N C -0.032 175.483 175.510 0.007 0.000 1.298 34 N CA 1.163 54.215 53.050 0.004 0.000 1.007 34 N CB -0.273 38.215 38.487 0.002 0.000 1.318 34 N HN 1.187 nan 8.380 nan 0.000 0.516 35 A N 0.278 123.103 122.820 0.007 0.000 2.539 35 A HA 0.675 4.995 4.320 0.001 0.000 0.296 35 A C -1.155 176.436 177.584 0.011 0.000 1.073 35 A CA -0.723 51.324 52.037 0.016 0.000 0.700 35 A CB 1.269 20.277 19.000 0.013 0.000 1.296 35 A HN 0.314 nan 8.150 nan 0.000 0.405 36 M N 2.249 121.868 119.600 0.031 0.000 2.180 36 M HA 0.583 5.064 4.480 0.001 0.000 0.350 36 M C -1.278 175.024 176.300 0.003 0.000 1.125 36 M CA -0.729 54.559 55.300 -0.021 0.000 1.031 36 M CB 0.945 33.520 32.600 -0.041 0.000 1.623 36 M HN 0.392 nan 8.290 nan 0.000 0.451 37 V N 6.373 126.236 119.914 -0.085 0.000 2.539 37 V HA 0.389 4.509 4.120 0.001 0.000 0.292 37 V C -1.131 174.865 176.094 -0.163 0.000 1.045 37 V CA -0.456 61.832 62.300 -0.020 0.000 0.945 37 V CB 1.148 32.968 31.823 -0.005 0.000 0.993 37 V HN 0.707 nan 8.190 nan 0.000 0.464 38 Y N 1.980 122.240 120.300 -0.067 0.000 2.345 38 Y HA 0.666 5.217 4.550 0.001 0.000 0.331 38 Y C 0.701 176.528 175.900 -0.123 0.000 0.959 38 Y CA -0.613 57.430 58.100 -0.094 0.000 1.204 38 Y CB 1.884 40.278 38.460 -0.110 0.000 1.135 38 Y HN 0.710 nan 8.280 nan 0.000 0.477 39 G N 4.566 113.357 108.800 -0.015 0.000 2.368 39 G HA2 0.711 4.672 3.960 0.001 0.000 0.320 39 G HA3 0.711 4.672 3.960 0.001 0.000 0.320 39 G C -0.556 174.263 174.900 -0.135 0.000 1.158 39 G CA -0.733 44.339 45.100 -0.045 0.000 0.912 39 G HN 0.358 nan 8.290 nan 0.000 0.456 40 R N 1.102 121.470 120.500 -0.221 0.000 2.795 40 R HA 0.575 4.915 4.340 0.001 0.000 0.275 40 R C -1.344 174.846 176.300 -0.183 0.000 0.981 40 R CA -0.853 55.048 56.100 -0.331 0.000 0.917 40 R CB 2.338 32.097 30.300 -0.902 0.000 1.202 40 R HN 0.324 nan 8.270 nan 0.000 0.469 41 V N 3.660 123.524 119.914 -0.083 0.000 2.409 41 V HA 0.429 4.550 4.120 0.001 0.000 0.291 41 V C 0.152 176.269 176.094 0.038 0.000 1.020 41 V CA -0.769 61.518 62.300 -0.022 0.000 0.848 41 V CB 1.739 33.582 31.823 0.035 0.000 0.990 41 V HN 0.472 nan 8.190 nan 0.000 0.430 42 L N 7.679 128.884 121.223 -0.030 0.000 2.357 42 L HA 0.512 4.853 4.340 0.001 0.000 0.273 42 L C -1.982 175.013 176.870 0.208 0.000 1.080 42 L CA -1.638 53.232 54.840 0.050 0.000 0.803 42 L CB 1.716 43.696 42.059 -0.132 0.000 1.174 42 L HN 0.413 nan 8.230 nan 0.000 0.443 43 P HA 0.052 nan 4.420 nan 0.000 0.276 43 P C -0.463 176.931 177.300 0.156 0.000 1.252 43 P CA -0.366 62.828 63.100 0.156 0.000 0.802 43 P CB 1.308 33.057 31.700 0.082 0.000 1.035 44 V N 0.942 120.850 119.914 -0.009 0.000 2.008 44 V HA 0.190 4.311 4.120 0.001 0.000 0.262 44 V C 0.873 176.838 176.094 -0.215 0.000 1.580 44 V CA 0.569 62.690 62.300 -0.298 0.000 1.515 44 V CB -1.190 30.351 31.823 -0.470 0.000 1.474 44 V HN 0.703 nan 8.190 nan 0.000 0.504 45 S N 1.814 117.437 115.700 -0.129 0.000 2.689 45 S HA 0.352 4.822 4.470 0.001 0.000 0.274 45 S C 0.527 175.067 174.600 -0.101 0.000 1.176 45 S CA -0.481 57.661 58.200 -0.096 0.000 1.014 45 S CB 1.930 65.103 63.200 -0.046 0.000 1.071 45 S HN 0.049 nan 8.310 nan 0.000 0.478 46 V N 5.854 125.675 119.914 -0.156 0.000 2.287 46 V HA -0.178 3.942 4.120 0.001 0.000 0.248 46 V C 2.524 178.525 176.094 -0.155 0.000 1.053 46 V CA 1.835 63.975 62.300 -0.266 0.000 1.027 46 V CB -0.544 31.090 31.823 -0.315 0.000 0.646 46 V HN 0.792 nan 8.190 nan 0.000 0.447 47 K N 0.397 120.704 120.400 -0.155 0.000 2.057 47 K HA -0.145 4.176 4.320 0.001 0.000 0.207 47 K C 2.247 178.824 176.600 -0.037 0.000 1.049 47 K CA 1.476 57.700 56.287 -0.106 0.000 0.931 47 K CB -0.407 32.007 32.500 -0.142 0.000 0.714 47 K HN 0.420 nan 8.250 nan 0.000 0.440 48 R N 0.529 121.012 120.500 -0.028 0.000 2.119 48 R HA 0.075 4.416 4.340 0.001 0.000 0.222 48 R C 2.371 178.683 176.300 0.020 0.000 1.088 48 R CA 0.947 57.042 56.100 -0.008 0.000 0.984 48 R CB -0.321 29.976 30.300 -0.005 0.000 0.884 48 R HN 0.206 nan 8.270 nan 0.000 0.447 49 A N 0.291 123.147 122.820 0.060 0.000 1.930 49 A HA -0.107 4.213 4.320 0.001 0.000 0.217 49 A C 1.993 179.656 177.584 0.132 0.000 1.175 49 A CA 1.670 53.781 52.037 0.123 0.000 0.627 49 A CB -0.708 18.428 19.000 0.227 0.000 0.815 49 A HN 0.234 nan 8.150 nan 0.000 0.443 50 T N 0.634 115.287 114.554 0.165 0.000 2.652 50 T HA -0.158 4.193 4.350 0.001 0.000 0.267 50 T C 1.806 176.540 174.700 0.056 0.000 1.039 50 T CA 1.753 63.956 62.100 0.173 0.000 1.153 50 T CB -0.451 68.534 68.868 0.197 0.000 0.863 50 T HN 0.431 nan 8.240 nan 0.000 0.428 51 I N 0.859 121.438 120.570 0.014 0.000 2.179 51 I HA -0.145 4.025 4.170 0.001 0.000 0.242 51 I C 2.779 178.821 176.117 -0.124 0.000 1.088 51 I CA 1.192 62.469 61.300 -0.039 0.000 1.357 51 I CB -0.340 37.636 38.000 -0.041 0.000 1.051 51 I HN 0.178 nan 8.210 nan 0.000 0.409 52 E N 0.465 120.574 120.200 -0.153 0.000 2.106 52 E HA -0.208 4.142 4.350 0.001 0.000 0.192 52 E C 2.138 178.453 176.600 -0.474 0.000 0.984 52 E CA 1.038 57.208 56.400 -0.383 0.000 0.806 52 E CB -0.381 29.161 29.700 -0.264 0.000 0.750 52 E HN 0.346 nan 8.360 nan 0.000 0.458 53 L N 1.893 123.026 121.223 -0.151 0.000 2.017 53 L HA -0.161 4.179 4.340 0.001 0.000 0.208 53 L C 2.362 179.137 176.870 -0.158 0.000 1.073 53 L CA 1.924 56.733 54.840 -0.053 0.000 0.745 53 L CB -0.384 41.678 42.059 0.006 0.000 0.894 53 L HN -0.049 nan 8.230 nan 0.000 0.432 54 K N -0.497 119.813 120.400 -0.150 0.000 2.057 54 K HA -0.259 4.061 4.320 0.001 0.000 0.207 54 K C 2.444 178.954 176.600 -0.150 0.000 1.049 54 K CA 1.656 57.851 56.287 -0.154 0.000 0.931 54 K CB -0.207 32.284 32.500 -0.014 0.000 0.714 54 K HN 0.360 nan 8.250 nan 0.000 0.440 55 R N -0.574 119.810 120.500 -0.194 0.000 2.081 55 R HA -0.166 4.174 4.340 0.001 0.000 0.235 55 R C 2.017 178.236 176.300 -0.136 0.000 1.131 55 R CA 1.603 57.592 56.100 -0.186 0.000 0.960 55 R CB -0.322 29.806 30.300 -0.285 0.000 0.856 55 R HN 0.209 nan 8.270 nan 0.000 0.436 56 Y N 0.977 121.228 120.300 -0.081 0.000 2.145 56 Y HA -0.168 4.382 4.550 0.001 0.000 0.286 56 Y C 2.186 178.001 175.900 -0.140 0.000 1.145 56 Y CA 1.117 59.156 58.100 -0.101 0.000 1.148 56 Y CB -0.677 37.722 38.460 -0.102 0.000 0.981 56 Y HN 0.028 nan 8.280 nan 0.000 0.507 57 L N -0.294 120.885 121.223 -0.074 0.000 2.042 57 L HA -0.223 4.118 4.340 0.001 0.000 0.210 57 L C 2.231 179.136 176.870 0.057 0.000 1.076 57 L CA 1.641 56.363 54.840 -0.196 0.000 0.749 57 L CB -0.533 41.005 42.059 -0.867 0.000 0.893 57 L HN 0.236 nan 8.230 nan 0.000 0.432 58 E N -0.275 119.968 120.200 0.073 0.000 2.152 58 E HA -0.174 4.177 4.350 0.001 0.000 0.192 58 E C 2.097 178.761 176.600 0.106 0.000 0.983 58 E CA 0.816 57.354 56.400 0.231 0.000 0.818 58 E CB 0.089 29.900 29.700 0.184 0.000 0.758 58 E HN 0.513 nan 8.360 nan 0.000 0.467 59 E N 0.276 120.502 120.200 0.043 0.000 2.112 59 E HA -0.083 4.267 4.350 0.001 0.000 0.190 59 E C 1.997 178.561 176.600 -0.061 0.000 0.979 59 E CA 0.697 57.101 56.400 0.007 0.000 0.814 59 E CB 0.155 29.874 29.700 0.033 0.000 0.762 59 E HN 0.263 nan 8.360 nan 0.000 0.460 60 I N 0.555 121.059 120.570 -0.110 0.000 2.703 60 I HA -0.087 4.084 4.170 0.001 0.000 0.259 60 I C 0.173 176.134 176.117 -0.259 0.000 1.151 60 I CA 0.227 61.351 61.300 -0.292 0.000 1.470 60 I CB 0.074 37.789 38.000 -0.474 0.000 1.112 60 I HN -0.104 nan 8.210 nan 0.000 0.437 61 K N 0.960 121.266 120.400 -0.157 0.000 3.451 61 K HA -0.147 4.173 4.320 0.001 0.000 0.273 61 K C -2.311 174.178 176.600 -0.185 0.000 0.944 61 K CA -0.230 55.891 56.287 -0.277 0.000 0.734 61 K CB -1.618 30.496 32.500 -0.644 0.000 1.437 61 K HN 0.287 nan 8.250 nan 0.000 0.454 62 P HA 0.016 nan 4.420 nan 0.000 0.272 62 P C 0.234 177.555 177.300 0.035 0.000 1.223 62 P CA 0.140 63.209 63.100 -0.052 0.000 0.784 62 P CB 0.833 32.496 31.700 -0.062 0.000 0.923 63 E N 0.971 121.177 120.200 0.010 0.000 2.112 63 E HA 0.072 4.423 4.350 0.001 0.000 0.190 63 E C 0.453 177.074 176.600 0.034 0.000 0.979 63 E CA 1.063 57.483 56.400 0.034 0.000 0.814 63 E CB -0.097 29.612 29.700 0.016 0.000 0.762 63 E HN 0.468 nan 8.360 nan 0.000 0.460 64 I N 0.257 120.833 120.570 0.010 0.000 2.545 64 I HA 0.294 4.465 4.170 0.001 0.000 0.292 64 I C -1.127 174.973 176.117 -0.028 0.000 1.040 64 I CA -1.023 60.272 61.300 -0.008 0.000 1.068 64 I CB 2.452 40.442 38.000 -0.017 0.000 1.251 64 I HN -0.295 nan 8.210 nan 0.000 0.424 65 V N 6.796 126.684 119.914 -0.043 0.000 2.588 65 V HA 0.502 4.623 4.120 0.001 0.000 0.304 65 V C -0.351 175.689 176.094 -0.090 0.000 1.042 65 V CA -0.455 61.804 62.300 -0.069 0.000 0.877 65 V CB 2.264 34.044 31.823 -0.072 0.000 0.996 65 V HN 0.454 nan 8.190 nan 0.000 0.425 66 I N 4.730 125.224 120.570 -0.127 0.000 2.411 66 I HA 0.410 4.580 4.170 0.001 0.000 0.284 66 I C -0.446 175.523 176.117 -0.247 0.000 1.012 66 I CA -0.501 60.697 61.300 -0.170 0.000 1.119 66 I CB 1.595 39.486 38.000 -0.182 0.000 1.261 66 I HN 0.557 nan 8.210 nan 0.000 0.448 67 N N 7.608 126.120 118.700 -0.314 0.000 2.499 67 N HA 0.542 5.283 4.740 0.001 0.000 0.281 67 N C -0.734 174.149 175.510 -1.045 0.000 1.098 67 N CA -0.257 52.501 53.050 -0.487 0.000 0.979 67 N CB 2.096 40.433 38.487 -0.249 0.000 1.121 67 N HN 0.409 nan 8.380 nan 0.000 0.466 68 L N 0.425 121.172 121.223 -0.794 0.000 2.330 68 L HA 0.799 5.139 4.340 0.001 0.000 0.271 68 L C 0.850 177.475 176.870 -0.408 0.000 1.013 68 L CA -0.910 53.494 54.840 -0.727 0.000 0.816 68 L CB 2.058 43.941 42.059 -0.292 0.000 1.287 68 L HN 0.488 nan 8.230 nan 0.000 0.435 69 G N 0.911 109.622 108.800 -0.149 0.000 2.692 69 G HA2 0.552 4.512 3.960 0.001 0.000 0.291 69 G HA3 0.552 4.512 3.960 0.001 0.000 0.291 69 G C -2.166 172.840 174.900 0.177 0.000 1.423 69 G CA -0.640 44.651 45.100 0.318 0.000 0.843 69 G HN 0.358 nan 8.290 nan 0.000 0.486 70 L N 0.969 122.205 121.223 0.020 0.000 2.312 70 L HA 0.809 5.149 4.340 0.001 0.000 0.281 70 L C 0.353 177.091 176.870 -0.220 0.000 1.070 70 L CA -0.618 54.147 54.840 -0.125 0.000 0.805 70 L CB 1.300 43.214 42.059 -0.242 0.000 1.174 70 L HN 0.820 nan 8.230 nan 0.000 0.434 71 A N 6.502 129.081 122.820 -0.403 0.000 2.399 71 A HA 0.704 5.024 4.320 0.001 0.000 0.327 71 A C -2.561 174.530 177.584 -0.820 0.000 1.367 71 A CA -1.530 49.992 52.037 -0.858 0.000 0.842 71 A CB -0.159 17.809 19.000 -1.720 0.000 1.142 71 A HN 0.635 nan 8.150 nan 0.000 0.495 72 P HA 0.101 nan 4.420 nan 0.000 0.264 72 P C 1.001 178.032 177.300 -0.448 0.000 1.183 72 P CA 1.969 64.502 63.100 -0.945 0.000 0.763 72 P CB 0.600 31.964 31.700 -0.561 0.000 0.807 73 T N -0.688 113.709 114.554 -0.261 0.000 7.058 73 T HA -0.256 4.094 4.350 0.001 0.000 0.289 73 T C 0.377 175.120 174.700 0.071 0.000 2.142 73 T CA 0.434 62.534 62.100 0.000 0.000 3.531 73 T CB -2.502 66.393 68.868 0.046 0.000 1.423 73 T HN 0.161 nan 8.240 nan 0.000 1.040 74 Y N 2.861 123.056 120.300 -0.176 0.000 2.550 74 Y HA 0.511 5.061 4.550 0.001 0.000 0.343 74 Y C 1.971 177.807 175.900 -0.107 0.000 1.245 74 Y CA -0.486 57.537 58.100 -0.128 0.000 1.462 74 Y CB 0.917 39.308 38.460 -0.115 0.000 1.340 74 Y HN 0.530 nan 8.280 nan 0.000 0.604 75 S N 0.162 115.877 115.700 0.025 0.000 2.578 75 S HA 0.239 4.709 4.470 0.001 0.000 0.231 75 S C -0.194 174.408 174.600 0.004 0.000 0.994 75 S CA -0.505 57.685 58.200 -0.017 0.000 0.956 75 S CB -0.464 62.696 63.200 -0.066 0.000 0.870 75 S HN 0.762 nan 8.310 nan 0.000 0.494 76 N N 0.310 119.032 118.700 0.036 0.000 2.823 76 N HA 0.314 5.054 4.740 0.001 0.000 0.251 76 N C -1.310 174.262 175.510 0.103 0.000 1.392 76 N CA -0.865 52.209 53.050 0.041 0.000 0.864 76 N CB 0.711 39.200 38.487 0.004 0.000 1.481 76 N HN -0.097 nan 8.380 nan 0.000 0.508 77 I N 1.355 121.976 120.570 0.085 0.000 2.754 77 I HA 0.089 4.260 4.170 0.001 0.000 0.285 77 I C 0.943 177.142 176.117 0.137 0.000 1.166 77 I CA 0.450 61.819 61.300 0.116 0.000 1.417 77 I CB 0.450 38.491 38.000 0.069 0.000 1.382 77 I HN 0.701 nan 8.210 nan 0.000 0.588 78 T N 2.797 117.478 114.554 0.212 0.000 2.824 78 T HA 0.625 4.976 4.350 0.001 0.000 0.282 78 T C -0.567 174.241 174.700 0.180 0.000 0.993 78 T CA -0.742 61.477 62.100 0.199 0.000 0.967 78 T CB 1.730 70.770 68.868 0.288 0.000 0.960 78 T HN 0.189 nan 8.240 nan 0.000 0.441 79 V N 3.754 123.725 119.914 0.096 0.000 2.311 79 V HA 0.345 4.465 4.120 0.001 0.000 0.275 79 V C 0.111 176.224 176.094 0.031 0.000 1.022 79 V CA -0.809 61.524 62.300 0.055 0.000 0.830 79 V CB 0.779 32.603 31.823 0.001 0.000 1.012 79 V HN 0.864 nan 8.190 nan 0.000 0.452 80 E N 3.831 124.088 120.200 0.095 0.000 2.338 80 E HA 0.249 4.599 4.350 0.001 0.000 0.272 80 E C 0.572 177.149 176.600 -0.038 0.000 1.029 80 E CA -0.169 56.269 56.400 0.062 0.000 0.872 80 E CB 1.794 31.594 29.700 0.168 0.000 1.015 80 E HN 0.487 nan 8.360 nan 0.000 0.417 81 R N 1.807 122.201 120.500 -0.177 0.000 2.254 81 R HA 0.179 4.520 4.340 0.001 0.000 0.193 81 R C 0.141 176.410 176.300 -0.051 0.000 0.929 81 R CA 0.332 56.317 56.100 -0.192 0.000 1.038 81 R CB 0.639 30.627 30.300 -0.521 0.000 1.009 81 R HN 0.356 nan 8.270 nan 0.000 0.512 82 I N 0.973 121.543 120.570 0.001 0.000 2.498 82 I HA 0.409 4.580 4.170 0.001 0.000 0.290 82 I C -0.661 175.538 176.117 0.137 0.000 1.032 82 I CA -1.051 60.311 61.300 0.103 0.000 1.073 82 I CB 1.574 39.665 38.000 0.151 0.000 1.251 82 I HN -0.017 nan 8.210 nan 0.000 0.426 83 A N 6.571 129.514 122.820 0.205 0.000 2.317 83 A HA 0.807 5.128 4.320 0.001 0.000 0.327 83 A C -0.354 177.459 177.584 0.383 0.000 1.178 83 A CA -0.522 51.694 52.037 0.298 0.000 0.817 83 A CB 1.371 20.607 19.000 0.393 0.000 1.189 83 A HN 0.555 nan 8.150 nan 0.000 0.489 84 V N 0.507 120.570 119.914 0.248 0.000 2.667 84 V HA 0.468 4.588 4.120 0.001 0.000 0.308 84 V C 0.291 176.226 176.094 -0.265 0.000 1.048 84 V CA -0.855 61.492 62.300 0.078 0.000 0.928 84 V CB 1.613 33.451 31.823 0.025 0.000 1.004 84 V HN 0.917 nan 8.190 nan 0.000 0.444 85 N N 2.647 121.070 118.700 -0.463 0.000 3.243 85 N HA 0.418 5.158 4.740 0.001 0.000 0.310 85 N C -0.851 174.397 175.510 -0.437 0.000 1.313 85 N CA -0.171 52.339 53.050 -0.901 0.000 1.204 85 N CB -0.167 37.970 38.487 -0.584 0.000 1.483 85 N HN 0.713 nan 8.380 nan 0.000 0.553 86 I N 1.334 121.727 120.570 -0.294 0.000 2.692 86 I HA 0.332 4.502 4.170 0.001 0.000 0.293 86 I C -1.064 175.022 176.117 -0.051 0.000 1.200 86 I CA -0.806 60.416 61.300 -0.130 0.000 1.036 86 I CB 2.444 40.398 38.000 -0.077 0.000 1.258 86 I HN 0.088 nan 8.210 nan 0.000 0.421 87 I N 4.699 125.265 120.570 -0.007 0.000 2.439 87 I HA 0.438 4.609 4.170 0.001 0.000 0.283 87 I C -1.723 174.385 176.117 -0.016 0.000 1.023 87 I CA 0.033 61.352 61.300 0.030 0.000 1.100 87 I CB 1.277 39.324 38.000 0.078 0.000 1.238 87 I HN 0.564 nan 8.210 nan 0.000 0.445 88 D N 6.648 127.048 120.400 -0.000 0.000 2.476 88 D HA 0.583 5.224 4.640 0.001 0.000 0.251 88 D C -0.973 175.328 176.300 0.003 0.000 1.291 88 D CA -0.150 53.836 54.000 -0.023 0.000 0.939 88 D CB 1.819 42.608 40.800 -0.018 0.000 1.221 88 D HN 0.571 nan 8.370 nan 0.000 0.567 89 A N 4.150 126.954 122.820 -0.027 0.000 2.276 89 A HA 0.441 4.762 4.320 0.001 0.000 0.316 89 A C 1.233 178.788 177.584 -0.048 0.000 1.229 89 A CA -0.606 51.446 52.037 0.026 0.000 0.851 89 A CB 0.842 19.864 19.000 0.037 0.000 1.165 89 A HN 0.648 nan 8.150 nan 0.000 0.513 90 R N 1.765 122.206 120.500 -0.098 0.000 2.057 90 R HA -0.004 4.337 4.340 0.001 0.000 0.229 90 R C -0.286 175.955 176.300 -0.100 0.000 1.136 90 R CA 1.059 57.092 56.100 -0.111 0.000 0.952 90 R CB -0.433 29.778 30.300 -0.148 0.000 0.848 90 R HN 0.658 nan 8.270 nan 0.000 0.430 91 I N 2.168 122.655 120.570 -0.137 0.000 2.437 91 I HA 0.223 4.394 4.170 0.001 0.000 0.298 91 I C -2.224 173.910 176.117 0.029 0.000 0.984 91 I CA -2.787 58.472 61.300 -0.069 0.000 1.214 91 I CB 1.331 39.265 38.000 -0.111 0.000 1.365 91 I HN -0.067 nan 8.210 nan 0.000 0.469 92 P HA 0.195 nan 4.420 nan 0.000 0.276 92 P C -1.239 176.080 177.300 0.033 0.000 1.252 92 P CA -0.446 62.660 63.100 0.010 0.000 0.802 92 P CB 0.470 32.166 31.700 -0.008 0.000 1.035 93 D N -0.788 119.618 120.400 0.010 0.000 2.506 93 D HA 0.058 4.698 4.640 0.001 0.000 0.272 93 D C 0.473 176.764 176.300 -0.015 0.000 1.214 93 D CA -0.395 53.590 54.000 -0.026 0.000 1.067 93 D CB -0.271 40.493 40.800 -0.059 0.000 1.117 93 D HN 0.271 nan 8.370 nan 0.000 0.578 94 N N -1.135 117.540 118.700 -0.041 0.000 2.512 94 N HA -0.074 4.667 4.740 0.001 0.000 0.183 94 N C -0.093 175.414 175.510 -0.005 0.000 1.073 94 N CA 0.322 53.359 53.050 -0.022 0.000 0.911 94 N CB 0.159 38.629 38.487 -0.029 0.000 0.964 94 N HN 0.364 nan 8.380 nan 0.000 0.447 95 D N -0.801 119.601 120.400 0.003 0.000 2.340 95 D HA 0.122 4.763 4.640 0.001 0.000 0.217 95 D C 1.516 177.837 176.300 0.035 0.000 1.081 95 D CA 0.287 54.293 54.000 0.010 0.000 0.842 95 D CB 0.574 41.370 40.800 -0.008 0.000 0.934 95 D HN 0.330 nan 8.370 nan 0.000 0.511 96 G N 0.992 109.817 108.800 0.042 0.000 2.358 96 G HA2 -0.337 3.623 3.960 0.001 0.000 0.224 96 G HA3 -0.337 3.623 3.960 0.001 0.000 0.224 96 G C 0.316 175.263 174.900 0.079 0.000 1.073 96 G CA -0.144 44.985 45.100 0.048 0.000 0.635 96 G HN 0.332 nan 8.290 nan 0.000 0.509 97 Y N 2.817 123.091 120.300 -0.043 0.000 2.981 97 Y HA 0.240 4.790 4.550 0.001 0.000 0.359 97 Y C 0.696 176.571 175.900 -0.043 0.000 1.271 97 Y CA 1.651 59.721 58.100 -0.051 0.000 1.617 97 Y CB 0.222 38.634 38.460 -0.080 0.000 1.154 97 Y HN 0.486 nan 8.280 nan 0.000 0.570 98 Q N 9.269 128.833 119.800 -0.395 0.000 3.021 98 Q HA 0.325 4.666 4.340 0.001 0.000 0.234 98 Q C -2.803 172.911 176.000 -0.476 0.000 0.930 98 Q CA -2.054 53.528 55.803 -0.368 0.000 0.714 98 Q CB 1.125 29.771 28.738 -0.152 0.000 1.325 98 Q HN 0.431 nan 8.270 nan 0.000 0.473 99 P HA 0.230 nan 4.420 nan 0.000 0.275 99 P C -0.631 176.538 177.300 -0.219 0.000 1.227 99 P CA -0.246 62.562 63.100 -0.487 0.000 0.781 99 P CB 1.047 32.425 31.700 -0.536 0.000 0.906 100 I N 1.860 122.350 120.570 -0.135 0.000 2.389 100 I HA 0.139 4.309 4.170 0.001 0.000 0.288 100 I C 0.130 176.215 176.117 -0.053 0.000 0.999 100 I CA -0.625 60.627 61.300 -0.079 0.000 1.129 100 I CB 0.495 38.458 38.000 -0.061 0.000 1.288 100 I HN 0.384 nan 8.210 nan 0.000 0.444 101 D N 4.133 124.507 120.400 -0.043 0.000 2.755 101 D HA -0.183 4.458 4.640 0.001 0.000 0.227 101 D C 0.159 176.442 176.300 -0.028 0.000 1.211 101 D CA 1.123 55.103 54.000 -0.033 0.000 0.663 101 D CB -0.282 40.501 40.800 -0.027 0.000 0.983 101 D HN 0.436 nan 8.370 nan 0.000 0.407 102 E N 0.309 120.494 120.200 -0.025 0.000 2.214 102 E HA 0.325 4.676 4.350 0.001 0.000 0.274 102 E C 0.576 177.165 176.600 -0.018 0.000 0.977 102 E CA -0.744 55.654 56.400 -0.003 0.000 0.827 102 E CB 1.616 31.337 29.700 0.035 0.000 1.130 102 E HN 0.147 nan 8.360 nan 0.000 0.394 103 K N 2.023 122.410 120.400 -0.022 0.000 2.218 103 K HA 0.221 4.542 4.320 0.001 0.000 0.276 103 K C 1.099 177.665 176.600 -0.057 0.000 1.022 103 K CA -0.192 56.053 56.287 -0.069 0.000 0.946 103 K CB 0.561 33.025 32.500 -0.059 0.000 1.000 103 K HN 0.440 nan 8.250 nan 0.000 0.468 104 I N 1.564 122.036 120.570 -0.163 0.000 2.277 104 I HA -0.073 4.097 4.170 0.001 0.000 0.243 104 I C 0.327 176.406 176.117 -0.063 0.000 1.094 104 I CA 0.898 62.141 61.300 -0.094 0.000 1.393 104 I CB 0.160 37.951 38.000 -0.349 0.000 1.078 104 I HN 0.510 nan 8.210 nan 0.000 0.417 105 E N 0.957 121.081 120.200 -0.127 0.000 2.216 105 E HA 0.154 4.505 4.350 0.001 0.000 0.260 105 E C 0.284 176.858 176.600 -0.043 0.000 0.880 105 E CA -0.225 56.135 56.400 -0.067 0.000 0.765 105 E CB 1.766 31.375 29.700 -0.152 0.000 1.174 105 E HN 0.033 nan 8.360 nan 0.000 0.417 106 E N 1.371 121.566 120.200 -0.008 0.000 2.118 106 E HA -0.134 4.216 4.350 0.001 0.000 0.195 106 E C -0.053 176.554 176.600 0.011 0.000 0.992 106 E CA 1.145 57.545 56.400 0.000 0.000 0.804 106 E CB 0.329 30.037 29.700 0.015 0.000 0.741 106 E HN 0.443 nan 8.360 nan 0.000 0.458 107 D N 0.022 120.442 120.400 0.033 0.000 2.722 107 D HA 0.282 4.922 4.640 0.001 0.000 0.239 107 D C -0.321 176.032 176.300 0.087 0.000 1.249 107 D CA 0.008 54.042 54.000 0.058 0.000 0.830 107 D CB 0.495 41.341 40.800 0.076 0.000 1.025 107 D HN -0.028 nan 8.370 nan 0.000 0.486 108 A N 1.412 124.265 122.820 0.055 0.000 2.386 108 A HA 0.710 5.031 4.320 0.001 0.000 0.308 108 A C -2.480 175.109 177.584 0.009 0.000 1.128 108 A CA -1.296 50.790 52.037 0.082 0.000 0.789 108 A CB 1.457 20.524 19.000 0.112 0.000 1.325 108 A HN -0.106 nan 8.150 nan 0.000 0.437 109 P HA 0.158 nan 4.420 nan 0.000 0.274 109 P C 0.834 178.085 177.300 -0.081 0.000 1.260 109 P CA -0.458 62.585 63.100 -0.095 0.000 0.793 109 P CB 0.496 32.104 31.700 -0.154 0.000 1.048 110 L N -0.409 120.780 121.223 -0.057 0.000 2.141 110 L HA 0.107 4.447 4.340 0.001 0.000 0.209 110 L C 0.681 177.553 176.870 0.004 0.000 1.094 110 L CA 1.654 56.468 54.840 -0.042 0.000 0.763 110 L CB -1.035 41.008 42.059 -0.027 0.000 0.908 110 L HN 0.501 nan 8.230 nan 0.000 0.437 111 A N -2.842 119.971 122.820 -0.012 0.000 2.556 111 A HA 0.635 4.956 4.320 0.001 0.000 0.294 111 A C -1.804 175.734 177.584 -0.076 0.000 1.091 111 A CA -0.486 51.590 52.037 0.065 0.000 0.704 111 A CB 0.803 19.853 19.000 0.083 0.000 1.300 111 A HN 0.045 nan 8.150 nan 0.000 0.406 112 Y N -0.122 120.252 120.300 0.124 0.000 2.499 112 Y HA 0.632 5.182 4.550 0.000 0.000 0.347 112 Y C 0.211 176.123 175.900 0.020 0.000 0.987 112 Y CA -0.721 57.373 58.100 -0.009 0.000 1.044 112 Y CB 2.302 40.649 38.460 -0.190 0.000 1.245 112 Y HN 0.768 nan 8.280 nan 0.000 0.461 113 M N 2.584 122.306 119.600 0.202 0.000 2.277 113 M HA 0.706 5.187 4.480 0.001 0.000 0.350 113 M C -0.142 176.194 176.300 0.060 0.000 1.180 113 M CA -0.594 54.774 55.300 0.113 0.000 1.103 113 M CB 0.812 33.467 32.600 0.092 0.000 1.577 113 M HN 0.859 nan 8.290 nan 0.000 0.459 114 A N 2.384 125.224 122.820 0.034 0.000 2.466 114 A HA 0.302 4.623 4.320 0.001 0.000 0.238 114 A C 0.790 178.365 177.584 -0.015 0.000 1.074 114 A CA 0.160 52.199 52.037 0.004 0.000 0.774 114 A CB -0.110 18.891 19.000 0.002 0.000 1.015 114 A HN 0.938 nan 8.150 nan 0.000 0.498 115 T N -0.016 114.520 114.554 -0.029 0.000 3.044 115 T HA 0.351 4.702 4.350 0.001 0.000 0.260 115 T C 0.437 175.112 174.700 -0.040 0.000 1.019 115 T CA -0.227 61.854 62.100 -0.031 0.000 0.921 115 T CB -0.573 68.274 68.868 -0.034 0.000 1.053 115 T HN 0.386 nan 8.240 nan 0.000 0.533 116 L N 2.295 123.487 121.223 -0.051 0.000 2.472 116 L HA 0.329 4.669 4.340 0.001 0.000 0.260 116 L C -1.828 174.968 176.870 -0.124 0.000 1.209 116 L CA -2.204 52.590 54.840 -0.076 0.000 0.817 116 L CB 0.130 42.144 42.059 -0.075 0.000 1.106 116 L HN -0.033 nan 8.230 nan 0.000 0.479 117 P HA 0.024 nan 4.420 nan 0.000 0.231 117 P C 0.887 178.027 177.300 -0.267 0.000 1.811 117 P CA -0.201 62.679 63.100 -0.368 0.000 1.051 117 P CB 0.246 31.435 31.700 -0.852 0.000 1.951 118 V N 1.702 121.521 119.914 -0.160 0.000 2.332 118 V HA -0.249 3.871 4.120 0.001 0.000 0.248 118 V C 2.453 178.488 176.094 -0.099 0.000 1.055 118 V CA 1.546 63.778 62.300 -0.113 0.000 1.038 118 V CB -1.424 30.341 31.823 -0.097 0.000 0.651 118 V HN 0.206 nan 8.190 nan 0.000 0.450 119 R N 0.760 121.203 120.500 -0.095 0.000 2.075 119 R HA 0.005 4.346 4.340 0.001 0.000 0.232 119 R C 2.400 178.662 176.300 -0.064 0.000 1.126 119 R CA 1.557 57.624 56.100 -0.055 0.000 0.963 119 R CB -0.648 29.638 30.300 -0.024 0.000 0.858 119 R HN 0.590 nan 8.270 nan 0.000 0.435 120 A N 0.898 123.641 122.820 -0.128 0.000 1.933 120 A HA -0.132 4.188 4.320 0.001 0.000 0.218 120 A C 2.099 179.646 177.584 -0.062 0.000 1.175 120 A CA 1.257 53.240 52.037 -0.089 0.000 0.628 120 A CB -0.461 18.416 19.000 -0.205 0.000 0.814 120 A HN 0.349 nan 8.150 nan 0.000 0.444 121 I N -0.607 119.904 120.570 -0.098 0.000 2.179 121 I HA -0.223 3.947 4.170 0.001 0.000 0.242 121 I C 2.595 178.695 176.117 -0.028 0.000 1.088 121 I CA 1.803 63.068 61.300 -0.058 0.000 1.357 121 I CB -0.608 37.349 38.000 -0.073 0.000 1.051 121 I HN 0.250 nan 8.210 nan 0.000 0.409 122 T N 0.384 114.921 114.554 -0.028 0.000 2.746 122 T HA -0.227 4.123 4.350 0.001 0.000 0.267 122 T C 1.925 176.627 174.700 0.002 0.000 1.039 122 T CA 1.395 63.490 62.100 -0.008 0.000 1.142 122 T CB -0.191 68.673 68.868 -0.006 0.000 0.866 122 T HN 0.293 nan 8.240 nan 0.000 0.444 123 K N 0.495 120.897 120.400 0.003 0.000 2.097 123 K HA -0.119 4.202 4.320 0.001 0.000 0.206 123 K C 2.248 178.858 176.600 0.017 0.000 1.049 123 K CA 1.419 57.714 56.287 0.013 0.000 0.933 123 K CB -0.209 32.303 32.500 0.020 0.000 0.717 123 K HN 0.217 nan 8.250 nan 0.000 0.442 124 T N 1.645 116.209 114.554 0.017 0.000 2.777 124 T HA -0.106 4.245 4.350 0.001 0.000 0.266 124 T C 1.684 176.395 174.700 0.018 0.000 1.040 124 T CA 0.976 63.090 62.100 0.022 0.000 1.141 124 T CB -0.091 68.792 68.868 0.026 0.000 0.868 124 T HN 0.052 nan 8.240 nan 0.000 0.444 125 L N 1.073 122.303 121.223 0.012 0.000 1.989 125 L HA -0.022 4.319 4.340 0.001 0.000 0.211 125 L C 2.600 179.479 176.870 0.015 0.000 1.071 125 L CA 1.696 56.544 54.840 0.014 0.000 0.749 125 L CB -0.656 41.410 42.059 0.012 0.000 0.890 125 L HN 0.148 nan 8.230 nan 0.000 0.431 126 R N -0.569 119.939 120.500 0.014 0.000 2.081 126 R HA -0.163 4.177 4.340 0.001 0.000 0.235 126 R C 1.804 178.113 176.300 0.015 0.000 1.131 126 R CA 1.433 57.542 56.100 0.014 0.000 0.960 126 R CB -0.523 29.785 30.300 0.014 0.000 0.856 126 R HN 0.371 nan 8.270 nan 0.000 0.436 127 D N 0.185 120.595 120.400 0.017 0.000 2.263 127 D HA -0.098 4.542 4.640 0.001 0.000 0.208 127 D C 0.948 177.258 176.300 0.017 0.000 0.971 127 D CA 0.952 54.963 54.000 0.017 0.000 0.867 127 D CB -0.207 40.605 40.800 0.020 0.000 0.929 127 D HN 0.209 nan 8.370 nan 0.000 0.492 128 N N -0.310 118.401 118.700 0.017 0.000 2.268 128 N HA 0.094 4.834 4.740 0.001 0.000 0.204 128 N C 0.896 176.415 175.510 0.015 0.000 1.124 128 N CA 0.474 53.534 53.050 0.017 0.000 0.838 128 N CB 1.208 39.707 38.487 0.020 0.000 0.994 128 N HN 0.139 nan 8.380 nan 0.000 0.489 129 G N 1.372 110.180 108.800 0.014 0.000 2.136 129 G HA2 -0.253 3.707 3.960 0.001 0.000 0.242 129 G HA3 -0.253 3.707 3.960 0.001 0.000 0.242 129 G C -0.049 174.858 174.900 0.012 0.000 0.989 129 G CA -0.181 44.926 45.100 0.012 0.000 0.682 129 G HN 0.314 nan 8.290 nan 0.000 0.522 130 I N 1.174 121.752 120.570 0.013 0.000 2.362 130 I HA 0.320 4.491 4.170 0.001 0.000 0.289 130 I C -2.201 173.925 176.117 0.015 0.000 0.994 130 I CA -2.585 58.724 61.300 0.014 0.000 1.158 130 I CB 2.081 40.091 38.000 0.017 0.000 1.315 130 I HN -0.178 nan 8.210 nan 0.000 0.451 131 P HA 0.240 nan 4.420 nan 0.000 0.268 131 P C -0.906 176.405 177.300 0.018 0.000 1.204 131 P CA -0.008 63.099 63.100 0.013 0.000 0.768 131 P CB 0.845 32.550 31.700 0.009 0.000 0.842 132 A N 2.025 124.854 122.820 0.016 0.000 2.594 132 A HA 0.746 5.066 4.320 0.001 0.000 0.296 132 A C -0.689 176.905 177.584 0.016 0.000 1.061 132 A CA -0.401 51.649 52.037 0.023 0.000 0.689 132 A CB 1.295 20.308 19.000 0.021 0.000 1.280 132 A HN 0.514 nan 8.150 nan 0.000 0.406 133 T N -1.074 113.492 114.554 0.020 0.000 2.883 133 T HA 0.734 5.084 4.350 0.001 0.000 0.296 133 T C -0.575 174.137 174.700 0.019 0.000 1.117 133 T CA -0.566 61.543 62.100 0.016 0.000 1.006 133 T CB 0.990 69.859 68.868 0.002 0.000 1.191 133 T HN 0.585 nan 8.240 nan 0.000 0.508 134 I N 2.406 122.986 120.570 0.016 0.000 2.352 134 I HA 0.387 4.558 4.170 0.001 0.000 0.290 134 I C 0.572 176.672 176.117 -0.028 0.000 1.036 134 I CA -0.306 60.974 61.300 -0.034 0.000 1.336 134 I CB 1.374 39.354 38.000 -0.033 0.000 1.407 134 I HN 0.728 nan 8.210 nan 0.000 0.497 135 S N 5.284 120.938 115.700 -0.076 0.000 2.475 135 S HA 0.392 4.862 4.470 0.001 0.000 0.298 135 S C -0.027 174.469 174.600 -0.173 0.000 1.119 135 S CA -0.379 57.816 58.200 -0.009 0.000 1.085 135 S CB 0.636 63.887 63.200 0.086 0.000 1.028 135 S HN 0.462 nan 8.310 nan 0.000 0.489 136 Y N 2.565 122.898 120.300 0.055 0.000 2.524 136 Y HA 0.406 4.956 4.550 0.001 0.000 0.266 136 Y C 1.015 176.951 175.900 0.059 0.000 1.180 136 Y CA -0.195 57.938 58.100 0.055 0.000 1.244 136 Y CB 0.682 39.164 38.460 0.037 0.000 1.125 136 Y HN 0.572 nan 8.280 nan 0.000 0.524 137 S N 0.020 115.810 115.700 0.150 0.000 2.668 137 S HA 0.662 5.132 4.470 0.001 0.000 0.277 137 S C -0.003 174.659 174.600 0.104 0.000 1.170 137 S CA -0.310 57.959 58.200 0.115 0.000 0.994 137 S CB 0.993 64.250 63.200 0.095 0.000 1.051 137 S HN 0.150 nan 8.310 nan 0.000 0.484 138 A N 3.289 126.163 122.820 0.090 0.000 2.415 138 A HA 0.689 5.009 4.320 0.001 0.000 0.248 138 A C 1.289 178.909 177.584 0.060 0.000 1.299 138 A CA 0.388 52.486 52.037 0.102 0.000 0.899 138 A CB -1.211 17.781 19.000 -0.013 0.000 0.997 138 A HN 2.146 nan 8.150 nan 0.000 0.506 139 G N -0.763 108.065 108.800 0.046 0.000 2.725 139 G HA2 -0.046 3.914 3.960 0.001 0.000 0.220 139 G HA3 -0.046 3.914 3.960 0.001 0.000 0.220 139 G C 0.323 175.258 174.900 0.058 0.000 1.357 139 G CA 0.409 45.532 45.100 0.039 0.000 0.866 139 G HN 1.426 nan 8.290 nan 0.000 0.548 140 T N -3.125 111.476 114.554 0.079 0.000 3.339 140 T HA 0.543 4.893 4.350 0.001 0.000 0.292 140 T C 0.156 174.951 174.700 0.158 0.000 1.012 140 T CA 0.734 62.885 62.100 0.084 0.000 0.937 140 T CB 0.183 69.076 68.868 0.042 0.000 1.164 140 T HN 1.175 nan 8.240 nan 0.000 0.509 141 Y N 0.774 121.079 120.300 0.008 0.000 3.052 141 Y HA 0.569 5.120 4.550 0.001 0.000 0.361 141 Y C 1.284 177.216 175.900 0.054 0.000 1.255 141 Y CA -1.729 56.376 58.100 0.008 0.000 1.111 141 Y CB 0.066 38.531 38.460 0.009 0.000 1.361 141 Y HN -0.087 nan 8.280 nan 0.000 0.810 142 L N 0.169 121.047 121.223 -0.574 0.000 2.141 142 L HA -0.204 4.136 4.340 0.001 0.000 0.209 142 L C 2.295 179.198 176.870 0.055 0.000 1.094 142 L CA 1.462 56.093 54.840 -0.348 0.000 0.763 142 L CB -1.514 40.123 42.059 -0.703 0.000 0.908 142 L HN 0.767 nan 8.230 nan 0.000 0.437 143 C N -0.470 118.849 119.300 0.033 0.000 2.436 143 C HA -0.161 4.300 4.460 0.001 0.000 0.277 143 C C 2.689 177.550 174.990 -0.214 0.000 1.241 143 C CA 1.008 60.028 59.018 0.004 0.000 1.721 143 C CB -1.079 26.558 27.740 -0.172 0.000 2.043 143 C HN 0.619 nan 8.230 nan 0.000 0.472 144 N N -0.310 118.330 118.700 -0.100 0.000 2.166 144 N HA -0.203 4.538 4.740 0.001 0.000 0.186 144 N C 1.781 177.381 175.510 0.151 0.000 1.019 144 N CA 1.552 54.590 53.050 -0.021 0.000 0.856 144 N CB -0.371 38.143 38.487 0.044 0.000 0.993 144 N HN 0.679 nan 8.380 nan 0.000 0.426 145 Y N 1.576 121.921 120.300 0.076 0.000 2.128 145 Y HA -0.183 4.367 4.550 0.001 0.000 0.284 145 Y C 2.431 178.467 175.900 0.226 0.000 1.154 145 Y CA 1.590 59.767 58.100 0.128 0.000 1.149 145 Y CB -0.433 38.068 38.460 0.068 0.000 0.976 145 Y HN -0.132 nan 8.280 nan 0.000 0.505 146 V N 0.577 120.727 119.914 0.393 0.000 2.427 146 V HA -0.344 3.776 4.120 0.001 0.000 0.248 146 V C 2.481 178.726 176.094 0.252 0.000 1.051 146 V CA 2.050 64.548 62.300 0.331 0.000 1.048 146 V CB -0.599 31.526 31.823 0.504 0.000 0.666 146 V HN 0.576 nan 8.190 nan 0.000 0.456 147 M N -0.951 118.830 119.600 0.302 0.000 2.080 147 M HA -0.253 4.227 4.480 0.001 0.000 0.260 147 M C 2.104 178.516 176.300 0.187 0.000 1.068 147 M CA 2.300 57.764 55.300 0.272 0.000 1.109 147 M CB -0.297 32.420 32.600 0.195 0.000 1.342 147 M HN 0.370 nan 8.290 nan 0.000 0.405 148 F N 1.003 120.990 119.950 0.062 0.000 2.146 148 F HA -0.218 4.310 4.527 0.000 0.000 0.298 148 F C 2.215 178.046 175.800 0.051 0.000 1.096 148 F CA 1.582 59.633 58.000 0.086 0.000 1.275 148 F CB -0.176 38.837 39.000 0.021 0.000 1.008 148 F HN 0.018 nan 8.300 nan 0.000 0.480 149 K N -0.273 120.200 120.400 0.122 0.000 2.097 149 K HA -0.115 4.205 4.320 0.001 0.000 0.206 149 K C 1.987 178.615 176.600 0.046 0.000 1.049 149 K CA 1.806 58.132 56.287 0.065 0.000 0.933 149 K CB -1.033 31.428 32.500 -0.065 0.000 0.717 149 K HN 0.281 nan 8.250 nan 0.000 0.442 150 T N 2.377 116.934 114.554 0.006 0.000 2.708 150 T HA -0.080 4.270 4.350 0.001 0.000 0.266 150 T C 2.083 176.736 174.700 -0.079 0.000 1.037 150 T CA 1.018 63.093 62.100 -0.042 0.000 1.146 150 T CB -0.190 68.659 68.868 -0.031 0.000 0.865 150 T HN 0.100 nan 8.240 nan 0.000 0.435 151 L N -0.076 121.047 121.223 -0.167 0.000 2.093 151 L HA -0.105 4.236 4.340 0.001 0.000 0.208 151 L C 2.636 179.156 176.870 -0.584 0.000 1.085 151 L CA 1.334 55.949 54.840 -0.375 0.000 0.755 151 L CB -0.620 41.174 42.059 -0.441 0.000 0.904 151 L HN 0.453 nan 8.230 nan 0.000 0.435 152 H N -0.373 118.332 119.070 -0.608 0.000 2.293 152 H HA -0.264 4.292 4.556 0.001 0.000 0.300 152 H C 2.279 177.479 175.328 -0.213 0.000 1.082 152 H CA 2.179 57.965 56.048 -0.436 0.000 1.308 152 H CB -0.027 29.668 29.762 -0.113 0.000 1.375 152 H HN 0.283 nan 8.280 nan 0.000 0.495 153 F N 1.910 121.690 119.950 -0.282 0.000 2.126 153 F HA -0.270 4.258 4.527 0.001 0.000 0.299 153 F C 2.972 178.536 175.800 -0.395 0.000 1.096 153 F CA 1.936 59.741 58.000 -0.326 0.000 1.255 153 F CB -0.633 38.231 39.000 -0.227 0.000 0.997 153 F HN 0.235 nan 8.300 nan 0.000 0.479 154 S N 0.010 115.668 115.700 -0.070 0.000 2.382 154 S HA -0.201 4.270 4.470 0.001 0.000 0.228 154 S C 2.052 176.480 174.600 -0.287 0.000 1.027 154 S CA 1.063 59.159 58.200 -0.173 0.000 0.991 154 S CB -0.493 62.637 63.200 -0.118 0.000 0.823 154 S HN 0.328 nan 8.310 nan 0.000 0.469 155 K N 1.372 121.563 120.400 -0.349 0.000 2.097 155 K HA 0.184 4.505 4.320 0.001 0.000 0.205 155 K C 2.098 178.516 176.600 -0.304 0.000 1.050 155 K CA 1.167 57.274 56.287 -0.300 0.000 0.938 155 K CB -0.757 31.559 32.500 -0.307 0.000 0.718 155 K HN 0.529 nan 8.250 nan 0.000 0.442 156 I N 1.111 121.424 120.570 -0.428 0.000 2.233 156 I HA -0.174 3.996 4.170 0.001 0.000 0.243 156 I C 1.809 177.681 176.117 -0.409 0.000 1.093 156 I CA 1.115 62.169 61.300 -0.411 0.000 1.380 156 I CB -0.031 37.666 38.000 -0.504 0.000 1.067 156 I HN 0.042 nan 8.210 nan 0.000 0.413 157 E N 0.308 120.148 120.200 -0.600 0.000 2.447 157 E HA 0.097 4.448 4.350 0.001 0.000 0.195 157 E C 1.658 178.084 176.600 -0.290 0.000 1.028 157 E CA 0.774 56.832 56.400 -0.570 0.000 0.876 157 E CB 0.526 29.504 29.700 -1.204 0.000 0.885 157 E HN 0.520 nan 8.360 nan 0.000 0.500 158 G N 1.333 109.991 108.800 -0.237 0.000 2.199 158 G HA2 -0.299 3.661 3.960 0.001 0.000 0.254 158 G HA3 -0.299 3.661 3.960 0.001 0.000 0.254 158 G C 0.066 175.000 174.900 0.056 0.000 0.982 158 G CA 0.848 45.910 45.100 -0.064 0.000 0.632 158 G HN 0.352 nan 8.290 nan 0.000 0.529 159 Y N -1.065 119.226 120.300 -0.015 0.000 2.553 159 Y HA 0.821 5.371 4.550 0.001 0.000 0.347 159 Y C -2.693 173.295 175.900 0.148 0.000 1.019 159 Y CA -2.916 55.211 58.100 0.045 0.000 1.032 159 Y CB 0.953 39.442 38.460 0.048 0.000 1.284 159 Y HN 0.076 nan 8.280 nan 0.000 0.466 160 P HA 0.076 nan 4.420 nan 0.000 0.270 160 P C 0.429 177.774 177.300 0.076 0.000 1.223 160 P CA -0.164 63.028 63.100 0.152 0.000 0.785 160 P CB 1.636 33.372 31.700 0.061 0.000 0.923 161 L N -0.153 121.111 121.223 0.069 0.000 2.156 161 L HA 0.006 4.346 4.340 0.001 0.000 0.208 161 L C 1.178 178.053 176.870 0.008 0.000 1.095 161 L CA 1.514 56.373 54.840 0.033 0.000 0.770 161 L CB -0.430 41.651 42.059 0.036 0.000 0.914 161 L HN 0.381 nan 8.230 nan 0.000 0.439 162 K N -0.099 120.305 120.400 0.007 0.000 2.471 162 K HA 0.712 5.032 4.320 0.001 0.000 0.252 162 K C -1.128 175.458 176.600 -0.024 0.000 0.938 162 K CA -0.333 55.948 56.287 -0.010 0.000 0.796 162 K CB 2.640 35.139 32.500 -0.002 0.000 1.161 162 K HN -0.051 nan 8.250 nan 0.000 0.425 163 A N 1.574 124.373 122.820 -0.036 0.000 2.549 163 A HA 0.918 5.238 4.320 0.001 0.000 0.297 163 A C -0.834 176.733 177.584 -0.027 0.000 1.061 163 A CA -0.430 51.584 52.037 -0.039 0.000 0.690 163 A CB 2.087 21.059 19.000 -0.047 0.000 1.287 163 A HN 0.798 nan 8.150 nan 0.000 0.402 164 G N -0.672 108.118 108.800 -0.017 0.000 2.489 164 G HA2 0.618 4.579 3.960 0.001 0.000 0.305 164 G HA3 0.618 4.579 3.960 0.001 0.000 0.305 164 G C -2.077 172.859 174.900 0.061 0.000 1.311 164 G CA -0.413 44.705 45.100 0.030 0.000 0.813 164 G HN 1.249 nan 8.290 nan 0.000 0.480 165 F N -0.151 119.772 119.950 -0.045 0.000 2.565 165 F HA 0.825 5.352 4.527 0.001 0.000 0.313 165 F C -0.720 175.035 175.800 -0.075 0.000 1.091 165 F CA -1.027 56.934 58.000 -0.064 0.000 0.915 165 F CB 2.001 40.969 39.000 -0.052 0.000 1.208 165 F HN 0.340 nan 8.300 nan 0.000 0.453 166 I N 4.656 125.063 120.570 -0.273 0.000 2.499 166 I HA 0.277 4.448 4.170 0.001 0.000 0.288 166 I C -1.048 175.041 176.117 -0.047 0.000 1.048 166 I CA -0.617 60.658 61.300 -0.042 0.000 1.062 166 I CB 2.050 39.993 38.000 -0.094 0.000 1.238 166 I HN 0.602 nan 8.210 nan 0.000 0.426 167 H N 3.951 123.161 119.070 0.234 0.000 2.472 167 H HA 0.652 5.209 4.556 0.001 0.000 0.335 167 H C -0.477 174.894 175.328 0.070 0.000 1.136 167 H CA -0.330 55.824 56.048 0.177 0.000 1.264 167 H CB 1.914 31.752 29.762 0.127 0.000 1.486 167 H HN 0.375 nan 8.280 nan 0.000 0.517 168 V N 0.922 120.919 119.914 0.139 0.000 2.914 168 V HA 0.616 4.737 4.120 0.001 0.000 0.314 168 V C -2.870 173.222 176.094 -0.004 0.000 1.084 168 V CA -2.844 59.499 62.300 0.072 0.000 0.963 168 V CB 2.096 33.941 31.823 0.037 0.000 1.025 168 V HN 0.574 nan 8.190 nan 0.000 0.432 169 P HA 0.273 nan 4.420 nan 0.000 0.273 169 P C -0.949 176.336 177.300 -0.025 0.000 1.250 169 P CA -0.050 63.035 63.100 -0.024 0.000 0.793 169 P CB 0.112 31.838 31.700 0.044 0.000 1.011 170 Y N -0.288 119.985 120.300 -0.046 0.000 2.652 170 Y HA 0.056 4.607 4.550 0.001 0.000 0.344 170 Y C 1.603 177.479 175.900 -0.040 0.000 1.254 170 Y CA 0.427 58.497 58.100 -0.050 0.000 1.480 170 Y CB -0.680 37.742 38.460 -0.064 0.000 1.345 170 Y HN 0.288 nan 8.280 nan 0.000 0.617 171 T N 0.367 115.014 114.554 0.155 0.000 2.899 171 T HA 0.230 4.581 4.350 0.001 0.000 0.284 171 T C -1.988 172.722 174.700 0.017 0.000 1.004 171 T CA -1.876 60.260 62.100 0.059 0.000 1.043 171 T CB 1.449 70.335 68.868 0.030 0.000 1.013 171 T HN 0.305 nan 8.240 nan 0.000 0.518 172 P HA -0.114 nan 4.420 nan 0.000 0.216 172 P C 1.447 178.706 177.300 -0.069 0.000 1.150 172 P CA 1.072 64.148 63.100 -0.041 0.000 0.837 172 P CB -0.058 31.624 31.700 -0.030 0.000 0.786 173 D N 0.002 120.370 120.400 -0.054 0.000 2.221 173 D HA -0.222 4.418 4.640 0.001 0.000 0.204 173 D C 1.476 177.713 176.300 -0.104 0.000 0.982 173 D CA 1.140 55.101 54.000 -0.064 0.000 0.857 173 D CB -0.812 39.965 40.800 -0.038 0.000 0.934 173 D HN 0.305 nan 8.370 nan 0.000 0.475 174 Q N 0.252 119.971 119.800 -0.136 0.000 2.435 174 Q HA 0.004 4.344 4.340 0.001 0.000 0.207 174 Q C 1.900 177.655 176.000 -0.410 0.000 0.956 174 Q CA 0.831 56.487 55.803 -0.245 0.000 0.917 174 Q CB 0.475 29.058 28.738 -0.258 0.000 0.997 174 Q HN 0.433 nan 8.270 nan 0.000 0.497 175 V N -2.973 116.735 119.914 -0.343 0.000 3.214 175 V HA 0.109 4.229 4.120 0.001 0.000 0.330 175 V C 1.628 177.527 176.094 -0.325 0.000 1.403 175 V CA 0.096 62.163 62.300 -0.387 0.000 1.143 175 V CB -0.206 31.420 31.823 -0.328 0.000 1.098 175 V HN 0.157 nan 8.190 nan 0.000 0.463 176 V N -1.452 118.321 119.914 -0.235 0.000 2.594 176 V HA -0.011 4.110 4.120 0.001 0.000 0.253 176 V C 1.569 177.519 176.094 -0.239 0.000 1.069 176 V CA 2.149 64.331 62.300 -0.196 0.000 1.082 176 V CB -1.032 30.733 31.823 -0.095 0.000 0.680 176 V HN 0.646 nan 8.190 nan 0.000 0.469 177 N N 0.539 119.116 118.700 -0.205 0.000 2.273 177 N HA 0.269 5.010 4.740 0.001 0.000 0.231 177 N C -0.299 175.101 175.510 -0.183 0.000 1.134 177 N CA 0.065 53.062 53.050 -0.089 0.000 0.856 177 N CB 0.550 39.052 38.487 0.025 0.000 1.068 177 N HN 0.631 nan 8.380 nan 0.000 0.510 178 K N 0.472 120.595 120.400 -0.463 0.000 2.323 178 K HA 0.394 4.714 4.320 0.001 0.000 0.259 178 K C -1.102 175.198 176.600 -0.500 0.000 0.947 178 K CA -0.439 55.670 56.287 -0.297 0.000 0.819 178 K CB 1.440 33.806 32.500 -0.224 0.000 1.109 178 K HN -0.140 nan 8.250 nan 0.000 0.429 179 F N 3.387 123.388 119.950 0.086 0.000 2.445 179 F HA 0.194 4.722 4.527 0.001 0.000 0.348 179 F C 0.903 176.820 175.800 0.196 0.000 1.125 179 F CA -1.088 56.993 58.000 0.136 0.000 0.983 179 F CB 0.651 39.688 39.000 0.062 0.000 1.198 179 F HN 0.568 nan 8.300 nan 0.000 0.436 180 F N 1.779 121.801 119.950 0.120 0.000 2.367 180 F HA 0.345 4.873 4.527 0.001 0.000 0.298 180 F C -0.468 175.392 175.800 0.099 0.000 1.094 180 F CA 0.457 58.515 58.000 0.097 0.000 1.409 180 F CB -0.473 38.569 39.000 0.070 0.000 1.064 180 F HN 0.129 nan 8.300 nan 0.000 0.528 181 L N 0.289 121.252 121.223 -0.433 0.000 2.283 181 L HA 0.390 4.731 4.340 0.001 0.000 0.259 181 L C -0.895 175.903 176.870 -0.120 0.000 1.027 181 L CA -1.655 52.945 54.840 -0.399 0.000 0.828 181 L CB 1.716 43.383 42.059 -0.653 0.000 1.380 181 L HN -0.140 nan 8.230 nan 0.000 0.425 182 L N 2.045 123.205 121.223 -0.105 0.000 2.584 182 L HA 0.216 4.556 4.340 0.001 0.000 0.272 182 L C 1.076 177.916 176.870 -0.049 0.000 1.195 182 L CA 1.622 56.417 54.840 -0.074 0.000 0.920 182 L CB -0.009 42.004 42.059 -0.078 0.000 1.173 182 L HN 0.797 nan 8.230 nan 0.000 0.489 183 G N 3.143 111.911 108.800 -0.053 0.000 2.155 183 G HA2 -0.304 3.656 3.960 0.001 0.000 0.257 183 G HA3 -0.304 3.656 3.960 0.001 0.000 0.257 183 G C 0.373 175.391 174.900 0.196 0.000 0.983 183 G CA 0.582 45.682 45.100 0.001 0.000 0.676 183 G HN 0.584 nan 8.290 nan 0.000 0.528 184 K N 0.525 121.106 120.400 0.302 0.000 2.426 184 K HA 0.316 4.636 4.320 0.001 0.000 0.254 184 K C -0.334 176.536 176.600 0.450 0.000 0.936 184 K CA -0.936 55.542 56.287 0.319 0.000 0.801 184 K CB 1.101 33.706 32.500 0.175 0.000 1.139 184 K HN 0.109 nan 8.250 nan 0.000 0.424 185 N N 1.354 120.203 118.700 0.248 0.000 2.508 185 N HA 0.076 4.816 4.740 0.001 0.000 0.264 185 N C -0.272 175.310 175.510 0.120 0.000 1.216 185 N CA 0.272 53.289 53.050 -0.056 0.000 0.943 185 N CB 0.849 39.197 38.487 -0.232 0.000 1.113 185 N HN 0.438 nan 8.380 nan 0.000 0.447 186 T N 3.043 117.596 114.554 -0.002 0.000 2.939 186 T HA 0.069 4.419 4.350 0.001 0.000 0.319 186 T C -2.033 172.513 174.700 -0.257 0.000 1.082 186 T CA -0.398 61.596 62.100 -0.177 0.000 1.133 186 T CB 0.222 69.065 68.868 -0.041 0.000 1.019 186 T HN 0.328 nan 8.240 nan 0.000 0.548 187 P HA 0.224 nan 4.420 nan 0.000 0.270 187 P C -0.608 176.658 177.300 -0.057 0.000 1.223 187 P CA -0.231 62.733 63.100 -0.227 0.000 0.785 187 P CB 0.568 32.105 31.700 -0.270 0.000 0.923 188 S N 0.921 116.605 115.700 -0.028 0.000 2.656 188 S HA 0.804 5.275 4.470 0.001 0.000 0.273 188 S C -1.259 173.351 174.600 0.016 0.000 1.168 188 S CA -0.841 57.376 58.200 0.027 0.000 0.817 188 S CB 1.436 64.644 63.200 0.013 0.000 1.146 188 S HN 0.452 nan 8.310 nan 0.000 0.475 189 M N 1.377 120.994 119.600 0.028 0.000 2.322 189 M HA 0.497 4.978 4.480 0.001 0.000 0.286 189 M C -1.475 174.831 176.300 0.011 0.000 1.111 189 M CA -0.454 54.855 55.300 0.016 0.000 0.941 189 M CB 1.431 34.044 32.600 0.022 0.000 1.671 189 M HN 0.982 nan 8.290 nan 0.000 0.470 190 C N 3.364 122.664 119.300 -0.001 0.000 2.703 190 C HA 0.045 4.505 4.460 0.001 0.000 0.411 190 C C 1.904 176.883 174.990 -0.019 0.000 1.290 190 C CA -0.599 58.413 59.018 -0.011 0.000 2.054 190 C CB 0.037 27.766 27.740 -0.018 0.000 2.732 190 C HN 0.996 nan 8.230 nan 0.000 0.650 191 L N 2.142 123.347 121.223 -0.031 0.000 2.079 191 L HA -0.112 4.228 4.340 0.001 0.000 0.210 191 L C 2.402 179.221 176.870 -0.085 0.000 1.081 191 L CA 1.944 56.752 54.840 -0.052 0.000 0.752 191 L CB -0.610 41.410 42.059 -0.066 0.000 0.896 191 L HN 0.689 nan 8.230 nan 0.000 0.433 192 E N -0.073 120.076 120.200 -0.085 0.000 2.110 192 E HA -0.199 4.151 4.350 0.001 0.000 0.193 192 E C 2.213 178.773 176.600 -0.067 0.000 0.988 192 E CA 1.321 57.659 56.400 -0.103 0.000 0.804 192 E CB -0.504 29.147 29.700 -0.081 0.000 0.745 192 E HN 0.640 nan 8.360 nan 0.000 0.458 193 A N 1.482 124.280 122.820 -0.036 0.000 1.930 193 A HA -0.190 4.130 4.320 0.001 0.000 0.217 193 A C 2.037 179.620 177.584 -0.002 0.000 1.175 193 A CA 1.355 53.384 52.037 -0.012 0.000 0.627 193 A CB -0.360 18.638 19.000 -0.003 0.000 0.815 193 A HN 0.208 nan 8.150 nan 0.000 0.443 194 E N -0.294 119.902 120.200 -0.007 0.000 2.072 194 E HA -0.129 4.221 4.350 0.001 0.000 0.191 194 E C 1.880 178.501 176.600 0.035 0.000 0.985 194 E CA 1.120 57.528 56.400 0.013 0.000 0.801 194 E CB -0.284 29.422 29.700 0.011 0.000 0.750 194 E HN 0.682 nan 8.360 nan 0.000 0.452 195 I N 1.367 121.929 120.570 -0.013 0.000 2.179 195 I HA -0.293 3.877 4.170 0.001 0.000 0.242 195 I C 2.646 178.852 176.117 0.149 0.000 1.088 195 I CA 1.193 62.502 61.300 0.015 0.000 1.357 195 I CB -0.166 37.628 38.000 -0.344 0.000 1.051 195 I HN 0.024 nan 8.210 nan 0.000 0.409 196 K N 1.243 121.674 120.400 0.053 0.000 2.063 196 K HA -0.206 4.115 4.320 0.001 0.000 0.208 196 K C 2.163 178.812 176.600 0.082 0.000 1.048 196 K CA 1.517 57.852 56.287 0.081 0.000 0.928 196 K CB -0.122 32.398 32.500 0.033 0.000 0.713 196 K HN 0.301 nan 8.250 nan 0.000 0.442 197 A N 1.288 124.142 122.820 0.056 0.000 1.902 197 A HA -0.145 4.175 4.320 0.001 0.000 0.217 197 A C 1.969 179.564 177.584 0.017 0.000 1.181 197 A CA 1.422 53.479 52.037 0.033 0.000 0.623 197 A CB -0.474 18.543 19.000 0.027 0.000 0.818 197 A HN 0.302 nan 8.150 nan 0.000 0.443 198 I N 0.051 120.641 120.570 0.033 0.000 2.315 198 I HA -0.173 3.998 4.170 0.001 0.000 0.248 198 I C 2.334 178.338 176.117 -0.189 0.000 1.117 198 I CA 1.558 62.812 61.300 -0.078 0.000 1.404 198 I CB -1.506 36.466 38.000 -0.048 0.000 1.071 198 I HN 0.599 nan 8.210 nan 0.000 0.419 199 E N 1.295 121.488 120.200 -0.012 0.000 2.051 199 E HA -0.207 4.144 4.350 0.001 0.000 0.192 199 E C 2.400 178.983 176.600 -0.028 0.000 0.991 199 E CA 1.151 57.543 56.400 -0.014 0.000 0.799 199 E CB -0.028 29.843 29.700 0.285 0.000 0.748 199 E HN 0.428 nan 8.360 nan 0.000 0.449 200 L N 0.414 121.641 121.223 0.007 0.000 2.093 200 L HA -0.135 4.206 4.340 0.001 0.000 0.208 200 L C 2.694 179.550 176.870 -0.024 0.000 1.085 200 L CA 0.972 55.814 54.840 0.003 0.000 0.755 200 L CB -0.449 41.620 42.059 0.016 0.000 0.904 200 L HN 0.224 nan 8.230 nan 0.000 0.435 201 A N -0.255 122.534 122.820 -0.052 0.000 1.908 201 A HA -0.163 4.158 4.320 0.001 0.000 0.218 201 A C 2.345 179.880 177.584 -0.081 0.000 1.181 201 A CA 1.890 53.886 52.037 -0.069 0.000 0.627 201 A CB -0.837 18.108 19.000 -0.092 0.000 0.818 201 A HN 0.190 nan 8.150 nan 0.000 0.445 202 V N 0.132 119.971 119.914 -0.125 0.000 2.295 202 V HA -0.296 3.825 4.120 0.001 0.000 0.246 202 V C 2.472 178.535 176.094 -0.052 0.000 1.049 202 V CA 2.414 64.642 62.300 -0.119 0.000 1.024 202 V CB -0.721 30.982 31.823 -0.199 0.000 0.648 202 V HN 0.553 nan 8.190 nan 0.000 0.447 203 K N -0.251 120.129 120.400 -0.033 0.000 2.032 203 K HA -0.164 4.157 4.320 0.001 0.000 0.209 203 K C 2.067 178.689 176.600 0.036 0.000 1.048 203 K CA 1.646 57.937 56.287 0.005 0.000 0.927 203 K CB -0.488 32.021 32.500 0.016 0.000 0.712 203 K HN 0.339 nan 8.250 nan 0.000 0.441 204 V N 1.131 121.071 119.914 0.043 0.000 2.343 204 V HA -0.244 3.876 4.120 0.001 0.000 0.247 204 V C 2.184 178.363 176.094 0.142 0.000 1.051 204 V CA 1.861 64.224 62.300 0.105 0.000 1.036 204 V CB -0.378 31.481 31.823 0.059 0.000 0.654 204 V HN 0.271 nan 8.190 nan 0.000 0.451 205 S N 0.082 115.810 115.700 0.047 0.000 2.356 205 S HA -0.156 4.314 4.470 0.001 0.000 0.223 205 S C 1.912 176.565 174.600 0.087 0.000 1.032 205 S CA 1.301 59.528 58.200 0.044 0.000 1.005 205 S CB -0.404 62.787 63.200 -0.017 0.000 0.867 205 S HN 0.320 nan 8.310 nan 0.000 0.449 206 L N 2.209 123.462 121.223 0.051 0.000 2.083 206 L HA -0.103 4.237 4.340 0.001 0.000 0.209 206 L C 1.818 178.720 176.870 0.054 0.000 1.083 206 L CA 1.705 56.570 54.840 0.041 0.000 0.752 206 L CB -1.341 40.728 42.059 0.018 0.000 0.899 206 L HN 0.193 nan 8.230 nan 0.000 0.433 207 D N -1.728 118.715 120.400 0.073 0.000 2.117 207 D HA -0.223 4.418 4.640 0.001 0.000 0.197 207 D C 2.159 178.444 176.300 -0.025 0.000 0.987 207 D CA 1.267 55.281 54.000 0.024 0.000 0.829 207 D CB -0.196 40.619 40.800 0.024 0.000 0.961 207 D HN 0.317 nan 8.370 nan 0.000 0.460 208 Y N 0.746 121.042 120.300 -0.008 0.000 2.352 208 Y HA -0.010 4.540 4.550 0.001 0.000 0.292 208 Y C 2.337 178.234 175.900 -0.005 0.000 1.136 208 Y CA 0.349 58.446 58.100 -0.005 0.000 1.227 208 Y CB -0.155 38.302 38.460 -0.006 0.000 0.991 208 Y HN -0.019 nan 8.280 nan 0.000 0.545 209 L N -0.240 121.053 121.223 0.117 0.000 2.005 209 L HA -0.202 4.138 4.340 0.001 0.000 0.207 209 L C 2.232 179.115 176.870 0.021 0.000 1.072 209 L CA 1.602 56.479 54.840 0.062 0.000 0.744 209 L CB -0.255 41.831 42.059 0.045 0.000 0.895 209 L HN 0.258 nan 8.230 nan 0.000 0.433 210 E N 0.432 120.634 120.200 0.004 0.000 2.051 210 E HA -0.237 4.113 4.350 0.001 0.000 0.192 210 E C 1.859 178.438 176.600 -0.035 0.000 0.991 210 E CA 1.342 57.733 56.400 -0.015 0.000 0.799 210 E CB -0.164 29.525 29.700 -0.018 0.000 0.748 210 E HN 0.459 nan 8.360 nan 0.000 0.449 211 K N 0.929 121.287 120.400 -0.069 0.000 2.444 211 K HA 0.024 4.344 4.320 0.001 0.000 0.193 211 K C -0.246 176.303 176.600 -0.086 0.000 1.024 211 K CA -0.009 56.221 56.287 -0.094 0.000 1.077 211 K CB 0.285 32.693 32.500 -0.153 0.000 0.833 211 K HN -0.069 nan 8.250 nan 0.000 0.517 212 D N 2.417 122.788 120.400 -0.047 0.000 2.810 212 D HA -0.193 4.447 4.640 0.001 0.000 0.224 212 D C -0.746 175.543 176.300 -0.018 0.000 1.222 212 D CA 1.084 55.080 54.000 -0.008 0.000 0.698 212 D CB -0.518 40.281 40.800 -0.002 0.000 0.961 212 D HN 0.384 nan 8.370 nan 0.000 0.403 213 R N 0.388 120.858 120.500 -0.049 0.000 2.643 213 R HA 0.584 4.925 4.340 0.001 0.000 0.272 213 R C -0.071 176.349 176.300 0.200 0.000 0.995 213 R CA -0.959 55.113 56.100 -0.046 0.000 1.032 213 R CB 1.232 31.330 30.300 -0.338 0.000 1.126 213 R HN -0.175 nan 8.270 nan 0.000 0.505 214 D N 0.618 121.130 120.400 0.185 0.000 2.225 214 D HA 0.069 4.709 4.640 0.001 0.000 0.249 214 D C -0.174 176.303 176.300 0.295 0.000 1.052 214 D CA -0.357 53.762 54.000 0.198 0.000 0.909 214 D CB 0.714 41.578 40.800 0.106 0.000 1.186 214 D HN 0.368 nan 8.370 nan 0.000 0.431 215 D N 0.246 120.721 120.400 0.126 0.000 2.405 215 D HA -0.043 4.598 4.640 0.001 0.000 0.232 215 D C 0.342 176.697 176.300 0.091 0.000 1.240 215 D CA 0.011 54.001 54.000 -0.018 0.000 0.881 215 D CB 0.482 41.230 40.800 -0.088 0.000 1.222 215 D HN 0.356 nan 8.370 nan 0.000 0.482 216 I N -1.612 118.996 120.570 0.064 0.000 2.886 216 I HA 0.260 4.431 4.170 0.001 0.000 0.299 216 I C 0.630 176.775 176.117 0.047 0.000 1.044 216 I CA -0.496 60.853 61.300 0.081 0.000 1.310 216 I CB 0.790 38.840 38.000 0.083 0.000 1.441 216 I HN 0.198 nan 8.210 nan 0.000 0.578 217 K N 3.052 123.480 120.400 0.048 0.000 2.934 217 K HA 0.489 4.809 4.320 0.001 0.000 0.210 217 K C -0.786 175.836 176.600 0.036 0.000 1.122 217 K CA -0.460 55.851 56.287 0.041 0.000 1.033 217 K CB 0.233 32.757 32.500 0.040 0.000 0.779 217 K HN 0.582 nan 8.250 nan 0.000 0.459 218 I N 2.305 122.897 120.570 0.036 0.000 2.472 218 I HA 0.196 4.366 4.170 0.001 0.000 0.290 218 I C -2.026 174.110 176.117 0.032 0.000 1.016 218 I CA -2.365 58.954 61.300 0.032 0.000 1.348 218 I CB 0.835 38.853 38.000 0.031 0.000 1.417 218 I HN 0.088 nan 8.210 nan 0.000 0.521 219 P HA 0.156 nan 4.420 nan 0.000 0.265 219 P C -0.791 176.526 177.300 0.029 0.000 1.187 219 P CA 0.299 63.416 63.100 0.028 0.000 0.766 219 P CB 0.457 32.169 31.700 0.021 0.000 0.820 220 L N 0.000 121.244 121.223 0.034 0.000 2.949 220 L HA 0.000 4.340 4.340 0.001 0.000 0.249 220 L CA 0.000 54.860 54.840 0.033 0.000 0.813 220 L CB 0.000 42.081 42.059 0.037 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502