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 3a2m_1_A DATA FIRST_RESID 8 DATA SEQUENCE EIRRAPVLGS SMAYRETGAQ DAPVVLFLHG NPTSSHIWRN ILPLVSPVAH DATA SEQUENCE CIAPDLIGFG QSGKPDIAYR FFDHVRYLDA FIEQRGVTSA YLVAQDWGTA DATA SEQUENCE LAFHLAARRP DFVRGLAFME FIRPMPTWQD FHHTEVAEEQ DHAEAARAVF DATA SEQUENCE RKFRTPGEGE AMILEANAFV ERVLPGGIVR KLGDEEMAPY RTPFPTPESR DATA SEQUENCE RPVLAFPREL PIAGEPADVY EALQSAHAAL AASSYPKLLF TGEPGALVSP DATA SEQUENCE EFAERFAASL TRCALIRLGA GLHYLQEDHA DAIGRSVAGW IAGIEAVR 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.562 176.600 -0.063 0.000 1.382 8 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 8 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 9 I N 3.038 123.555 120.570 -0.088 0.000 2.330 9 I HA 0.354 4.527 4.170 0.004 0.000 0.286 9 I C -0.444 175.554 176.117 -0.199 0.000 1.025 9 I CA 0.070 61.288 61.300 -0.136 0.000 1.197 9 I CB 0.246 38.201 38.000 -0.075 0.000 1.358 9 I HN 0.369 nan 8.210 nan 0.000 0.467 10 R N 5.489 125.739 120.500 -0.418 0.000 2.923 10 R HA 0.700 5.043 4.340 0.004 0.000 0.252 10 R C -0.775 175.347 176.300 -0.296 0.000 1.130 10 R CA -1.181 54.666 56.100 -0.422 0.000 1.043 10 R CB 1.565 31.488 30.300 -0.628 0.000 1.205 10 R HN 0.507 nan 8.270 nan 0.000 0.495 11 R N 0.146 120.644 120.500 -0.004 0.000 2.575 11 R HA 0.616 4.958 4.340 0.004 0.000 0.293 11 R C -1.820 174.702 176.300 0.369 0.000 0.983 11 R CA -0.413 55.812 56.100 0.208 0.000 0.887 11 R CB 2.025 32.396 30.300 0.119 0.000 1.184 11 R HN 0.737 nan 8.270 nan 0.000 0.445 12 A N 5.347 128.450 122.820 0.471 0.000 2.342 12 A HA 0.623 4.945 4.320 0.004 0.000 0.323 12 A C -2.550 175.187 177.584 0.255 0.000 1.125 12 A CA -1.966 50.287 52.037 0.360 0.000 0.785 12 A CB 1.281 20.494 19.000 0.354 0.000 1.221 12 A HN 0.559 nan 8.150 nan 0.000 0.463 13 P HA 0.345 nan 4.420 nan 0.000 0.276 13 P C -0.827 176.554 177.300 0.135 0.000 1.235 13 P CA 0.031 63.213 63.100 0.137 0.000 0.772 13 P CB 1.146 32.900 31.700 0.090 0.000 0.871 14 V N 5.666 125.674 119.914 0.158 0.000 2.567 14 V HA 0.140 4.263 4.120 0.004 0.000 0.298 14 V C 0.895 177.042 176.094 0.088 0.000 1.047 14 V CA -0.702 61.685 62.300 0.144 0.000 0.880 14 V CB 1.198 33.189 31.823 0.279 0.000 1.009 14 V HN 0.497 nan 8.190 nan 0.000 0.429 15 L N 4.546 125.751 121.223 -0.031 0.000 3.839 15 L HA -0.278 4.064 4.340 0.004 0.000 0.416 15 L C 1.410 178.281 176.870 0.000 0.000 1.195 15 L CA 0.890 55.665 54.840 -0.108 0.000 0.946 15 L CB -1.515 40.297 42.059 -0.411 0.000 1.891 15 L HN 1.233 nan 8.230 nan 0.000 0.963 16 G N -1.849 106.977 108.800 0.043 0.000 2.176 16 G HA2 -0.297 3.665 3.960 0.004 0.000 0.253 16 G HA3 -0.297 3.665 3.960 0.004 0.000 0.253 16 G C 0.255 175.213 174.900 0.096 0.000 0.979 16 G CA 0.661 45.796 45.100 0.058 0.000 0.641 16 G HN 0.613 nan 8.290 nan 0.000 0.530 17 S N -1.255 114.536 115.700 0.152 0.000 3.137 17 S HA 0.910 5.383 4.470 0.004 0.000 0.292 17 S C 0.102 174.806 174.600 0.172 0.000 1.041 17 S CA 0.991 59.290 58.200 0.166 0.000 0.956 17 S CB 1.539 64.871 63.200 0.219 0.000 1.360 17 S HN 1.827 nan 8.310 nan 0.000 0.690 18 S N 0.000 115.809 115.700 0.181 0.000 2.550 18 S HA 0.712 5.184 4.470 0.004 0.000 0.270 18 S C -1.367 173.362 174.600 0.214 0.000 1.145 18 S CA -0.841 57.476 58.200 0.195 0.000 0.852 18 S CB 1.199 64.491 63.200 0.154 0.000 1.119 18 S HN 0.614 nan 8.310 nan 0.000 0.465 19 M N 2.142 121.903 119.600 0.268 0.000 2.321 19 M HA 0.659 5.142 4.480 0.004 0.000 0.315 19 M C -0.072 176.410 176.300 0.304 0.000 1.052 19 M CA -0.596 54.848 55.300 0.241 0.000 0.936 19 M CB 2.213 34.930 32.600 0.196 0.000 1.639 19 M HN 0.995 nan 8.290 nan 0.000 0.433 20 A N 3.038 125.988 122.820 0.217 0.000 2.322 20 A HA 0.761 5.084 4.320 0.004 0.000 0.269 20 A C -1.207 176.557 177.584 0.300 0.000 1.094 20 A CA -0.138 52.024 52.037 0.208 0.000 0.807 20 A CB 0.328 19.383 19.000 0.091 0.000 1.047 20 A HN 0.860 nan 8.150 nan 0.000 0.487 21 Y N -1.422 118.948 120.300 0.118 0.000 2.592 21 Y HA 0.717 5.269 4.550 0.004 0.000 0.334 21 Y C -0.645 175.339 175.900 0.140 0.000 1.136 21 Y CA -1.273 56.905 58.100 0.130 0.000 1.042 21 Y CB 1.087 39.686 38.460 0.232 0.000 1.325 21 Y HN 0.641 nan 8.280 nan 0.000 0.457 22 R N 1.783 122.401 120.500 0.197 0.000 2.474 22 R HA 0.528 4.870 4.340 0.004 0.000 0.295 22 R C -1.204 175.228 176.300 0.219 0.000 0.980 22 R CA -0.903 55.260 56.100 0.105 0.000 0.934 22 R CB 2.045 32.401 30.300 0.092 0.000 1.101 22 R HN 0.862 nan 8.270 nan 0.000 0.469 23 E N 1.285 121.582 120.200 0.163 0.000 2.308 23 E HA 0.324 4.677 4.350 0.004 0.000 0.275 23 E C -1.665 175.042 176.600 0.178 0.000 0.890 23 E CA -0.432 56.124 56.400 0.260 0.000 0.754 23 E CB 2.452 32.378 29.700 0.377 0.000 1.207 23 E HN 0.474 nan 8.360 nan 0.000 0.426 24 T N 1.907 116.583 114.554 0.204 0.000 2.821 24 T HA 0.737 5.090 4.350 0.004 0.000 0.306 24 T C -0.854 173.947 174.700 0.168 0.000 1.313 24 T CA 0.517 62.699 62.100 0.137 0.000 1.012 24 T CB 1.378 70.292 68.868 0.077 0.000 1.298 24 T HN 1.050 nan 8.240 nan 0.000 0.502 25 G N 0.936 109.793 108.800 0.094 0.000 2.650 25 G HA2 0.458 4.421 3.960 0.004 0.000 0.686 25 G HA3 0.458 4.421 3.960 0.004 0.000 0.686 25 G C -0.041 174.856 174.900 -0.005 0.000 1.205 25 G CA -0.198 44.947 45.100 0.076 0.000 0.781 25 G HN 1.526 nan 8.290 nan 0.000 0.648 26 A N 0.603 123.414 122.820 -0.014 0.000 2.567 26 A HA 0.437 4.759 4.320 0.004 0.000 0.240 26 A C 1.327 178.821 177.584 -0.150 0.000 1.053 26 A CA 1.371 53.371 52.037 -0.062 0.000 0.755 26 A CB 0.111 19.098 19.000 -0.022 0.000 0.978 26 A HN 0.836 nan 8.150 nan 0.000 0.507 27 Q N 0.997 120.632 119.800 -0.276 0.000 2.365 27 Q HA -0.040 4.302 4.340 0.004 0.000 0.203 27 Q C -0.037 175.877 176.000 -0.144 0.000 0.929 27 Q CA 0.789 56.292 55.803 -0.500 0.000 0.948 27 Q CB 0.096 28.494 28.738 -0.566 0.000 1.043 27 Q HN 0.994 nan 8.270 nan 0.000 0.505 28 D N -0.623 119.737 120.400 -0.067 0.000 2.336 28 D HA 0.183 4.825 4.640 0.004 0.000 0.228 28 D C 0.120 176.431 176.300 0.020 0.000 1.120 28 D CA -0.198 53.795 54.000 -0.011 0.000 0.839 28 D CB 0.305 41.097 40.800 -0.013 0.000 0.932 28 D HN 0.106 nan 8.370 nan 0.000 0.509 29 A N 0.652 123.502 122.820 0.050 0.000 2.344 29 A HA 0.707 5.029 4.320 0.004 0.000 0.307 29 A C -2.472 175.175 177.584 0.106 0.000 1.151 29 A CA -1.677 50.402 52.037 0.071 0.000 0.842 29 A CB 0.619 19.664 19.000 0.075 0.000 1.350 29 A HN 0.070 nan 8.150 nan 0.000 0.459 30 P HA 0.232 nan 4.420 nan 0.000 0.269 30 P C -0.531 176.852 177.300 0.137 0.000 1.209 30 P CA 0.070 63.235 63.100 0.108 0.000 0.776 30 P CB 0.436 32.250 31.700 0.189 0.000 0.876 31 V N 2.949 122.903 119.914 0.067 0.000 2.607 31 V HA 0.194 4.316 4.120 0.004 0.000 0.289 31 V C 0.460 176.594 176.094 0.065 0.000 1.053 31 V CA -0.331 61.980 62.300 0.019 0.000 0.996 31 V CB 1.611 33.374 31.823 -0.100 0.000 0.995 31 V HN 0.258 nan 8.190 nan 0.000 0.476 32 V N 6.180 126.129 119.914 0.058 0.000 2.444 32 V HA 0.448 4.570 4.120 0.004 0.000 0.294 32 V C -0.314 175.744 176.094 -0.059 0.000 1.022 32 V CA -0.517 61.778 62.300 -0.008 0.000 0.850 32 V CB 1.638 33.419 31.823 -0.070 0.000 0.992 32 V HN 0.613 nan 8.190 nan 0.000 0.426 33 L N 5.235 126.390 121.223 -0.113 0.000 2.264 33 L HA 0.556 4.899 4.340 0.004 0.000 0.289 33 L C -0.884 175.834 176.870 -0.253 0.000 1.044 33 L CA -0.128 54.694 54.840 -0.031 0.000 0.807 33 L CB 1.045 43.152 42.059 0.081 0.000 1.192 33 L HN 0.486 nan 8.230 nan 0.000 0.425 34 F N 4.595 124.403 119.950 -0.236 0.000 2.404 34 F HA 0.460 4.990 4.527 0.004 0.000 0.354 34 F C -0.072 175.556 175.800 -0.286 0.000 1.122 34 F CA -0.493 57.127 58.000 -0.633 0.000 1.080 34 F CB 1.076 39.316 39.000 -1.267 0.000 1.131 34 F HN 0.189 nan 8.300 nan 0.000 0.471 35 L N 4.648 125.921 121.223 0.083 0.000 2.316 35 L HA 0.390 4.732 4.340 0.004 0.000 0.280 35 L C -0.172 177.023 176.870 0.543 0.000 1.006 35 L CA -0.986 54.011 54.840 0.262 0.000 0.836 35 L CB 0.990 43.111 42.059 0.103 0.000 1.221 35 L HN 0.678 nan 8.230 nan 0.000 0.418 36 H N 1.178 120.585 119.070 0.561 0.000 2.534 36 H HA 0.799 5.357 4.556 0.004 0.000 0.364 36 H C 0.231 175.635 175.328 0.127 0.000 1.328 36 H CA -0.109 56.153 56.048 0.357 0.000 1.415 36 H CB 1.267 31.176 29.762 0.245 0.000 1.573 36 H HN 0.511 nan 8.280 nan 0.000 0.601 37 G N -0.265 108.622 108.800 0.144 0.000 3.302 37 G HA2 0.151 4.114 3.960 0.004 0.000 0.170 37 G HA3 0.151 4.114 3.960 0.004 0.000 0.170 37 G C -0.795 174.155 174.900 0.083 0.000 1.119 37 G CA -0.893 44.184 45.100 -0.039 0.000 0.826 37 G HN 0.735 nan 8.290 nan 0.000 0.646 38 N N 1.415 120.172 118.700 0.095 0.000 2.456 38 N HA 0.501 5.244 4.740 0.004 0.000 0.288 38 N C -2.367 173.342 175.510 0.331 0.000 1.059 38 N CA -2.035 51.107 53.050 0.154 0.000 0.946 38 N CB 2.136 40.625 38.487 0.004 0.000 1.150 38 N HN 0.050 nan 8.380 nan 0.000 0.479 39 P HA 0.185 nan 4.420 nan 0.000 0.215 39 P C -0.517 177.076 177.300 0.489 0.000 1.872 39 P CA -0.266 63.040 63.100 0.344 0.000 0.996 39 P CB -0.125 31.636 31.700 0.102 0.000 1.772 40 T N -2.377 112.427 114.554 0.416 0.000 2.898 40 T HA 0.755 5.107 4.350 0.004 0.000 0.283 40 T C 0.358 175.062 174.700 0.007 0.000 1.059 40 T CA -0.452 61.853 62.100 0.343 0.000 0.958 40 T CB 0.896 69.917 68.868 0.255 0.000 1.594 40 T HN 0.252 nan 8.240 nan 0.000 0.598 41 S N -1.200 114.306 115.700 -0.324 0.000 2.757 41 S HA 0.385 4.857 4.470 0.004 0.000 0.285 41 S C 1.268 175.664 174.600 -0.339 0.000 1.196 41 S CA 0.016 57.744 58.200 -0.787 0.000 0.856 41 S CB 0.618 63.684 63.200 -0.223 0.000 1.212 41 S HN 1.356 nan 8.310 nan 0.000 0.516 42 S N 0.160 115.846 115.700 -0.023 0.000 2.465 42 S HA -0.257 4.216 4.470 0.004 0.000 0.241 42 S C 1.597 176.286 174.600 0.148 0.000 1.000 42 S CA 1.995 60.356 58.200 0.268 0.000 0.964 42 S CB -1.210 62.148 63.200 0.263 0.000 0.763 42 S HN 0.957 nan 8.310 nan 0.000 0.512 43 H N 1.694 120.701 119.070 -0.104 0.000 2.394 43 H HA -0.038 4.520 4.556 0.004 0.000 0.297 43 H C 1.722 176.929 175.328 -0.202 0.000 1.113 43 H CA 1.965 57.888 56.048 -0.209 0.000 1.277 43 H CB -0.584 28.926 29.762 -0.421 0.000 1.370 43 H HN 0.532 nan 8.280 nan 0.000 0.506 44 I N -0.706 119.688 120.570 -0.294 0.000 2.756 44 I HA -0.212 3.960 4.170 0.004 0.000 0.262 44 I C 0.934 176.777 176.117 -0.455 0.000 1.225 44 I CA 0.946 62.016 61.300 -0.383 0.000 1.472 44 I CB -0.098 37.693 38.000 -0.349 0.000 1.094 44 I HN 0.366 nan 8.210 nan 0.000 0.454 45 W N 1.085 122.335 121.300 -0.083 0.000 3.290 45 W HA 0.114 4.775 4.660 0.003 0.000 0.287 45 W C 2.383 178.789 176.519 -0.189 0.000 1.288 45 W CA -0.333 56.930 57.345 -0.136 0.000 1.725 45 W CB -0.078 29.258 29.460 -0.206 0.000 1.103 45 W HN 0.063 nan 8.180 nan 0.000 0.670 46 R N 0.774 121.248 120.500 -0.042 0.000 2.127 46 R HA -0.141 4.202 4.340 0.004 0.000 0.238 46 R C 0.773 177.045 176.300 -0.047 0.000 1.134 46 R CA 1.941 58.005 56.100 -0.060 0.000 0.975 46 R CB -0.978 29.248 30.300 -0.123 0.000 0.865 46 R HN 0.251 nan 8.270 nan 0.000 0.447 47 N N -0.188 118.482 118.700 -0.050 0.000 2.280 47 N HA 0.198 4.940 4.740 0.004 0.000 0.192 47 N C 1.231 176.745 175.510 0.007 0.000 1.109 47 N CA 0.078 53.113 53.050 -0.026 0.000 0.855 47 N CB 0.377 38.841 38.487 -0.038 0.000 0.974 47 N HN 0.215 nan 8.380 nan 0.000 0.482 48 I N 0.061 120.648 120.570 0.029 0.000 2.810 48 I HA -0.051 4.121 4.170 0.004 0.000 0.262 48 I C 1.676 177.790 176.117 -0.005 0.000 1.131 48 I CA 0.347 61.686 61.300 0.065 0.000 1.453 48 I CB 0.069 38.192 38.000 0.205 0.000 1.161 48 I HN 0.071 nan 8.210 nan 0.000 0.444 49 L N 1.316 122.468 121.223 -0.118 0.000 2.021 49 L HA -0.196 4.146 4.340 0.004 0.000 0.215 49 L C -0.471 176.380 176.870 -0.031 0.000 1.074 49 L CA 1.861 56.597 54.840 -0.173 0.000 0.760 49 L CB -2.120 39.826 42.059 -0.189 0.000 0.889 49 L HN 0.222 nan 8.230 nan 0.000 0.433 50 P HA -0.118 nan 4.420 nan 0.000 0.226 50 P C 1.680 179.001 177.300 0.035 0.000 1.153 50 P CA 1.167 64.277 63.100 0.017 0.000 0.777 50 P CB 0.084 31.791 31.700 0.011 0.000 0.794 51 L N -2.044 119.206 121.223 0.046 0.000 2.375 51 L HA 0.009 4.351 4.340 0.004 0.000 0.215 51 L C 1.840 178.761 176.870 0.086 0.000 1.108 51 L CA 0.686 55.565 54.840 0.064 0.000 0.830 51 L CB -0.289 41.812 42.059 0.071 0.000 0.959 51 L HN -0.139 nan 8.230 nan 0.000 0.457 52 V N -1.447 118.531 119.914 0.106 0.000 3.263 52 V HA -0.078 4.045 4.120 0.004 0.000 0.248 52 V C 2.482 178.649 176.094 0.122 0.000 1.145 52 V CA 1.129 63.514 62.300 0.143 0.000 1.107 52 V CB 0.409 32.389 31.823 0.262 0.000 0.797 52 V HN 0.492 nan 8.190 nan 0.000 0.467 53 S N 1.394 117.155 115.700 0.101 0.000 2.419 53 S HA -0.131 4.341 4.470 0.004 0.000 0.235 53 S C -0.182 174.463 174.600 0.074 0.000 1.019 53 S CA 1.489 59.746 58.200 0.095 0.000 0.982 53 S CB -1.738 61.506 63.200 0.073 0.000 0.789 53 S HN 0.495 nan 8.310 nan 0.000 0.490 54 P HA 0.032 nan 4.420 nan 0.000 0.222 54 P C 1.401 178.728 177.300 0.045 0.000 1.147 54 P CA 1.096 64.224 63.100 0.047 0.000 0.790 54 P CB -0.132 31.593 31.700 0.042 0.000 0.780 55 V N -6.397 113.548 119.914 0.053 0.000 3.477 55 V HA 0.719 4.841 4.120 0.004 0.000 0.297 55 V C 0.423 176.545 176.094 0.047 0.000 1.433 55 V CA 0.142 62.465 62.300 0.038 0.000 1.052 55 V CB -0.230 31.605 31.823 0.020 0.000 0.895 55 V HN -0.009 nan 8.190 nan 0.000 0.438 56 A N -0.571 122.300 122.820 0.084 0.000 2.606 56 A HA 0.613 4.935 4.320 0.004 0.000 0.293 56 A C -1.077 176.625 177.584 0.197 0.000 1.082 56 A CA -0.566 51.545 52.037 0.123 0.000 0.685 56 A CB 0.857 19.919 19.000 0.103 0.000 1.284 56 A HN 0.543 nan 8.150 nan 0.000 0.408 57 H N 0.777 119.902 119.070 0.092 0.000 3.004 57 H HA 0.371 4.929 4.556 0.004 0.000 0.267 57 H C -0.688 174.733 175.328 0.154 0.000 1.165 57 H CA -0.426 55.685 56.048 0.105 0.000 1.450 57 H CB 0.092 29.903 29.762 0.082 0.000 1.488 57 H HN 0.658 nan 8.280 nan 0.000 0.478 58 C N 7.537 127.047 119.300 0.350 0.000 2.347 58 C HA 0.369 4.831 4.460 0.004 0.000 0.353 58 C C 0.330 175.470 174.990 0.251 0.000 1.273 58 C CA -0.585 58.622 59.018 0.316 0.000 1.861 58 C CB -0.962 26.935 27.740 0.261 0.000 2.420 58 C HN 0.712 nan 8.230 nan 0.000 0.542 59 I N 3.204 123.922 120.570 0.247 0.000 2.478 59 I HA 0.509 4.681 4.170 0.004 0.000 0.287 59 I C 0.065 176.375 176.117 0.322 0.000 1.042 59 I CA -0.146 61.312 61.300 0.262 0.000 1.067 59 I CB 1.362 39.450 38.000 0.147 0.000 1.233 59 I HN 0.698 nan 8.210 nan 0.000 0.431 60 A N 8.710 131.713 122.820 0.305 0.000 2.536 60 A HA 0.684 5.006 4.320 0.004 0.000 0.329 60 A C -2.700 175.044 177.584 0.267 0.000 1.321 60 A CA -1.473 50.715 52.037 0.252 0.000 0.804 60 A CB 0.312 19.405 19.000 0.155 0.000 1.126 60 A HN 0.330 nan 8.150 nan 0.000 0.480 61 P HA 0.273 nan 4.420 nan 0.000 0.277 61 P C -1.054 176.349 177.300 0.171 0.000 1.240 61 P CA -0.140 62.923 63.100 -0.063 0.000 0.798 61 P CB 1.124 32.414 31.700 -0.684 0.000 0.979 62 D N 1.913 122.414 120.400 0.169 0.000 2.295 62 D HA 0.234 4.876 4.640 0.004 0.000 0.248 62 D C 0.664 177.155 176.300 0.319 0.000 1.154 62 D CA -0.110 54.079 54.000 0.314 0.000 0.857 62 D CB 0.339 41.258 40.800 0.198 0.000 1.117 62 D HN 0.236 nan 8.370 nan 0.000 0.468 63 L N 1.858 123.380 121.223 0.499 0.000 2.492 63 L HA 0.007 4.349 4.340 0.004 0.000 0.280 63 L C 0.978 178.126 176.870 0.463 0.000 1.240 63 L CA -0.503 54.537 54.840 0.334 0.000 0.831 63 L CB 0.188 42.307 42.059 0.100 0.000 1.100 63 L HN 0.322 nan 8.230 nan 0.000 0.505 64 I N 1.789 122.580 120.570 0.368 0.000 2.752 64 I HA 0.099 4.271 4.170 0.004 0.000 0.289 64 I C 1.154 177.521 176.117 0.417 0.000 1.197 64 I CA 1.503 62.914 61.300 0.184 0.000 1.432 64 I CB 0.523 38.301 38.000 -0.371 0.000 1.359 64 I HN 0.759 nan 8.210 nan 0.000 0.571 65 G N 4.943 113.883 108.800 0.233 0.000 2.184 65 G HA2 -0.303 3.660 3.960 0.004 0.000 0.264 65 G HA3 -0.303 3.660 3.960 0.004 0.000 0.264 65 G C 0.168 174.933 174.900 -0.226 0.000 0.975 65 G CA 0.334 45.412 45.100 -0.036 0.000 0.642 65 G HN 0.510 nan 8.290 nan 0.000 0.536 66 F N -0.239 119.772 119.950 0.103 0.000 2.575 66 F HA 0.611 5.140 4.527 0.004 0.000 0.330 66 F C 1.540 177.306 175.800 -0.058 0.000 1.056 66 F CA 0.256 58.307 58.000 0.085 0.000 0.964 66 F CB 1.353 40.556 39.000 0.340 0.000 1.258 66 F HN 0.617 nan 8.300 nan 0.000 0.484 67 G N 1.251 110.040 108.800 -0.019 0.000 2.651 67 G HA2 -0.347 3.616 3.960 0.004 0.000 0.315 67 G HA3 -0.347 3.616 3.960 0.004 0.000 0.315 67 G C 0.513 175.339 174.900 -0.123 0.000 1.258 67 G CA 0.664 45.704 45.100 -0.099 0.000 1.002 67 G HN 0.661 nan 8.290 nan 0.000 0.551 68 Q N 0.522 120.292 119.800 -0.050 0.000 2.246 68 Q HA 0.369 4.711 4.340 0.004 0.000 0.202 68 Q C 0.957 176.964 176.000 0.011 0.000 0.883 68 Q CA 0.120 55.899 55.803 -0.040 0.000 0.952 68 Q CB 0.461 29.178 28.738 -0.035 0.000 1.078 68 Q HN 0.385 nan 8.270 nan 0.000 0.493 69 S N 0.344 116.072 115.700 0.047 0.000 2.600 69 S HA 0.275 4.747 4.470 0.004 0.000 0.265 69 S C 0.656 175.286 174.600 0.051 0.000 1.325 69 S CA -0.396 57.855 58.200 0.085 0.000 1.002 69 S CB 0.724 64.008 63.200 0.140 0.000 0.921 69 S HN 0.460 nan 8.310 nan 0.000 0.554 70 G N 0.663 109.505 108.800 0.070 0.000 2.647 70 G HA2 0.137 4.099 3.960 0.004 0.000 0.234 70 G HA3 0.137 4.099 3.960 0.004 0.000 0.234 70 G C -0.512 174.414 174.900 0.042 0.000 1.252 70 G CA -0.261 44.870 45.100 0.052 0.000 0.846 70 G HN 0.631 nan 8.290 nan 0.000 0.589 71 K N 2.181 122.605 120.400 0.040 0.000 2.800 71 K HA 0.203 4.525 4.320 0.004 0.000 0.185 71 K C -2.187 174.468 176.600 0.092 0.000 1.082 71 K CA -1.092 55.238 56.287 0.071 0.000 0.978 71 K CB 1.414 33.921 32.500 0.012 0.000 1.364 71 K HN 0.427 nan 8.250 nan 0.000 0.592 72 P HA -0.001 nan 4.420 nan 0.000 0.272 72 P C -0.507 176.789 177.300 -0.007 0.000 1.230 72 P CA -0.171 62.928 63.100 -0.003 0.000 0.788 72 P CB 0.731 32.390 31.700 -0.069 0.000 0.949 73 D N 1.580 121.969 120.400 -0.017 0.000 2.558 73 D HA 0.245 4.888 4.640 0.004 0.000 0.221 73 D C 0.130 176.381 176.300 -0.082 0.000 1.143 73 D CA -0.245 53.751 54.000 -0.007 0.000 1.010 73 D CB -1.057 39.745 40.800 0.003 0.000 1.068 73 D HN 0.329 nan 8.370 nan 0.000 0.511 74 I N -2.238 118.203 120.570 -0.215 0.000 3.239 74 I HA 0.697 4.869 4.170 0.004 0.000 0.314 74 I C 0.917 176.846 176.117 -0.313 0.000 1.126 74 I CA -1.245 59.851 61.300 -0.340 0.000 0.973 74 I CB 1.625 39.306 38.000 -0.532 0.000 1.252 74 I HN -0.089 nan 8.210 nan 0.000 0.463 75 A N 0.916 123.592 122.820 -0.241 0.000 2.016 75 A HA 0.070 4.392 4.320 0.004 0.000 0.217 75 A C 0.799 178.369 177.584 -0.024 0.000 1.162 75 A CA 0.734 52.722 52.037 -0.083 0.000 0.662 75 A CB -0.882 18.090 19.000 -0.048 0.000 0.812 75 A HN 0.880 nan 8.150 nan 0.000 0.450 76 Y N -0.893 119.278 120.300 -0.215 0.000 3.689 76 Y HA -0.234 4.319 4.550 0.004 0.000 0.221 76 Y C 0.820 176.525 175.900 -0.325 0.000 1.247 76 Y CA 0.520 58.403 58.100 -0.362 0.000 1.671 76 Y CB -2.173 36.101 38.460 -0.311 0.000 1.521 76 Y HN 0.406 nan 8.280 nan 0.000 0.632 77 R N -0.291 120.139 120.500 -0.117 0.000 2.726 77 R HA 0.158 4.501 4.340 0.004 0.000 0.272 77 R C 1.452 177.727 176.300 -0.042 0.000 1.097 77 R CA -0.075 55.990 56.100 -0.059 0.000 1.198 77 R CB 0.043 30.365 30.300 0.036 0.000 1.114 77 R HN 0.218 nan 8.270 nan 0.000 0.550 78 F N 1.129 120.960 119.950 -0.197 0.000 2.120 78 F HA -0.244 4.285 4.527 0.004 0.000 0.300 78 F C 1.463 177.210 175.800 -0.088 0.000 1.095 78 F CA 1.622 59.518 58.000 -0.173 0.000 1.249 78 F CB -0.183 38.605 39.000 -0.354 0.000 0.995 78 F HN 0.396 nan 8.300 nan 0.000 0.480 79 F N 0.748 120.656 119.950 -0.070 0.000 2.407 79 F HA -0.109 4.421 4.527 0.004 0.000 0.299 79 F C 2.306 178.032 175.800 -0.123 0.000 1.097 79 F CA 1.063 58.962 58.000 -0.168 0.000 1.422 79 F CB -1.038 37.958 39.000 -0.007 0.000 1.067 79 F HN 0.013 nan 8.300 nan 0.000 0.539 80 D N -0.922 119.497 120.400 0.033 0.000 2.097 80 D HA -0.156 4.487 4.640 0.004 0.000 0.197 80 D C 2.217 178.513 176.300 -0.007 0.000 0.984 80 D CA 1.269 55.254 54.000 -0.025 0.000 0.826 80 D CB -0.499 40.173 40.800 -0.214 0.000 0.973 80 D HN 0.321 nan 8.370 nan 0.000 0.460 81 H N 0.548 119.609 119.070 -0.015 0.000 2.352 81 H HA -0.061 4.498 4.556 0.004 0.000 0.299 81 H C 2.440 177.776 175.328 0.013 0.000 1.097 81 H CA 0.584 56.645 56.048 0.023 0.000 1.311 81 H CB -0.264 29.508 29.762 0.018 0.000 1.377 81 H HN 0.005 nan 8.280 nan 0.000 0.504 82 V N 1.310 121.206 119.914 -0.031 0.000 2.282 82 V HA -0.294 3.828 4.120 0.004 0.000 0.249 82 V C 2.622 178.753 176.094 0.062 0.000 1.057 82 V CA 1.883 64.170 62.300 -0.022 0.000 1.032 82 V CB -0.407 31.385 31.823 -0.052 0.000 0.645 82 V HN 0.368 nan 8.190 nan 0.000 0.447 83 R N -1.441 119.097 120.500 0.062 0.000 2.073 83 R HA -0.165 4.177 4.340 0.004 0.000 0.234 83 R C 2.322 178.597 176.300 -0.041 0.000 1.134 83 R CA 2.029 58.124 56.100 -0.008 0.000 0.952 83 R CB -0.497 29.768 30.300 -0.057 0.000 0.850 83 R HN 0.536 nan 8.270 nan 0.000 0.433 84 Y N 0.413 120.722 120.300 0.016 0.000 2.200 84 Y HA -0.197 4.355 4.550 0.004 0.000 0.290 84 Y C 2.235 178.200 175.900 0.108 0.000 1.137 84 Y CA 0.960 59.094 58.100 0.057 0.000 1.163 84 Y CB -0.225 38.268 38.460 0.055 0.000 0.988 84 Y HN 0.033 nan 8.280 nan 0.000 0.518 85 L N 0.233 121.603 121.223 0.245 0.000 2.046 85 L HA -0.205 4.137 4.340 0.004 0.000 0.208 85 L C 1.680 178.644 176.870 0.157 0.000 1.077 85 L CA 1.892 56.851 54.840 0.199 0.000 0.747 85 L CB -0.793 41.351 42.059 0.142 0.000 0.896 85 L HN 0.072 nan 8.230 nan 0.000 0.432 86 D N -0.002 120.436 120.400 0.062 0.000 2.133 86 D HA -0.203 4.440 4.640 0.004 0.000 0.195 86 D C 2.187 178.480 176.300 -0.012 0.000 0.997 86 D CA 1.683 55.672 54.000 -0.019 0.000 0.840 86 D CB -0.238 40.534 40.800 -0.046 0.000 0.947 86 D HN 0.515 nan 8.370 nan 0.000 0.452 87 A N 0.045 122.867 122.820 0.004 0.000 1.930 87 A HA -0.141 4.182 4.320 0.004 0.000 0.217 87 A C 2.104 179.713 177.584 0.041 0.000 1.175 87 A CA 0.930 52.958 52.037 -0.015 0.000 0.627 87 A CB -0.909 18.041 19.000 -0.082 0.000 0.815 87 A HN 0.268 nan 8.150 nan 0.000 0.443 88 F N 0.833 120.775 119.950 -0.013 0.000 2.102 88 F HA -0.173 4.357 4.527 0.004 0.000 0.298 88 F C 1.944 177.713 175.800 -0.051 0.000 1.105 88 F CA 1.801 59.793 58.000 -0.013 0.000 1.239 88 F CB -0.293 38.723 39.000 0.026 0.000 0.991 88 F HN 0.183 nan 8.300 nan 0.000 0.474 89 I N 0.374 120.914 120.570 -0.050 0.000 2.163 89 I HA -0.318 3.854 4.170 0.004 0.000 0.243 89 I C 2.543 178.562 176.117 -0.163 0.000 1.085 89 I CA 1.984 63.207 61.300 -0.129 0.000 1.347 89 I CB -0.700 37.274 38.000 -0.044 0.000 1.044 89 I HN 0.311 nan 8.210 nan 0.000 0.408 90 E N 0.663 120.791 120.200 -0.119 0.000 2.038 90 E HA -0.305 4.047 4.350 0.004 0.000 0.195 90 E C 2.293 178.816 176.600 -0.128 0.000 1.000 90 E CA 1.322 57.663 56.400 -0.098 0.000 0.803 90 E CB -0.109 29.545 29.700 -0.076 0.000 0.750 90 E HN 0.352 nan 8.360 nan 0.000 0.448 91 Q N 0.296 119.997 119.800 -0.165 0.000 2.096 91 Q HA -0.169 4.174 4.340 0.004 0.000 0.204 91 Q C 1.947 177.811 176.000 -0.228 0.000 0.982 91 Q CA 1.289 56.992 55.803 -0.166 0.000 0.850 91 Q CB -0.005 28.648 28.738 -0.142 0.000 0.901 91 Q HN 0.168 nan 8.270 nan 0.000 0.422 92 R N -0.862 119.397 120.500 -0.402 0.000 2.280 92 R HA 0.030 4.372 4.340 0.004 0.000 0.207 92 R C 1.326 177.516 176.300 -0.183 0.000 1.043 92 R CA 0.778 56.654 56.100 -0.373 0.000 1.006 92 R CB -0.731 29.186 30.300 -0.639 0.000 0.885 92 R HN 0.449 nan 8.270 nan 0.000 0.467 93 G N 0.613 109.332 108.800 -0.135 0.000 2.176 93 G HA2 -0.253 3.709 3.960 0.004 0.000 0.252 93 G HA3 -0.253 3.709 3.960 0.004 0.000 0.252 93 G C -0.000 174.883 174.900 -0.029 0.000 1.024 93 G CA 0.300 45.364 45.100 -0.061 0.000 0.755 93 G HN 0.168 nan 8.290 nan 0.000 0.507 94 V N 1.372 121.272 119.914 -0.023 0.000 2.455 94 V HA 0.439 4.561 4.120 0.004 0.000 0.273 94 V C 1.699 177.879 176.094 0.144 0.000 1.045 94 V CA 0.915 63.235 62.300 0.035 0.000 0.976 94 V CB 1.085 32.947 31.823 0.065 0.000 0.993 94 V HN 0.703 nan 8.190 nan 0.000 0.475 95 T N -0.042 114.533 114.554 0.035 0.000 3.014 95 T HA 0.203 4.555 4.350 0.004 0.000 0.250 95 T C 0.562 175.172 174.700 -0.151 0.000 1.060 95 T CA 0.452 62.580 62.100 0.046 0.000 1.040 95 T CB 0.225 69.088 68.868 -0.007 0.000 0.971 95 T HN 0.811 nan 8.240 nan 0.000 0.497 96 S N -0.326 115.071 115.700 -0.504 0.000 2.567 96 S HA 0.787 5.259 4.470 0.004 0.000 0.270 96 S C -1.424 172.601 174.600 -0.959 0.000 1.152 96 S CA -0.489 57.083 58.200 -1.047 0.000 0.835 96 S CB 1.455 64.316 63.200 -0.565 0.000 1.115 96 S HN 1.161 nan 8.310 nan 0.000 0.459 97 A N 0.871 123.025 122.820 -1.111 0.000 2.608 97 A HA 0.713 5.036 4.320 0.004 0.000 0.292 97 A C -1.870 175.411 177.584 -0.505 0.000 1.066 97 A CA -0.846 50.843 52.037 -0.580 0.000 0.676 97 A CB 0.492 19.297 19.000 -0.325 0.000 1.277 97 A HN 0.838 nan 8.150 nan 0.000 0.413 98 Y N 0.230 120.399 120.300 -0.219 0.000 2.326 98 Y HA 0.531 5.084 4.550 0.005 0.000 0.333 98 Y C 0.398 176.222 175.900 -0.127 0.000 1.240 98 Y CA 0.351 58.368 58.100 -0.138 0.000 1.365 98 Y CB 0.766 39.178 38.460 -0.080 0.000 1.289 98 Y HN 0.488 nan 8.280 nan 0.000 0.548 99 L N 3.066 124.334 121.223 0.076 0.000 2.341 99 L HA 0.639 4.981 4.340 0.004 0.000 0.278 99 L C -1.201 175.638 176.870 -0.050 0.000 1.005 99 L CA -1.003 53.824 54.840 -0.021 0.000 0.818 99 L CB 1.651 43.712 42.059 0.003 0.000 1.259 99 L HN 0.281 nan 8.230 nan 0.000 0.418 100 V N 2.308 122.059 119.914 -0.271 0.000 2.483 100 V HA 0.846 4.968 4.120 0.004 0.000 0.297 100 V C -0.197 175.811 176.094 -0.144 0.000 1.027 100 V CA -0.370 61.767 62.300 -0.272 0.000 0.855 100 V CB 1.547 32.952 31.823 -0.698 0.000 0.995 100 V HN 0.884 nan 8.190 nan 0.000 0.424 101 A N 4.244 127.155 122.820 0.152 0.000 2.539 101 A HA 0.910 5.232 4.320 0.004 0.000 0.296 101 A C -1.225 176.573 177.584 0.357 0.000 1.073 101 A CA -0.576 51.617 52.037 0.259 0.000 0.700 101 A CB 2.458 21.498 19.000 0.067 0.000 1.296 101 A HN 0.631 nan 8.150 nan 0.000 0.405 102 Q N 1.202 121.197 119.800 0.324 0.000 2.379 102 Q HA 0.468 4.810 4.340 0.004 0.000 0.278 102 Q C -0.343 175.680 176.000 0.038 0.000 1.068 102 Q CA 0.337 56.225 55.803 0.142 0.000 0.816 102 Q CB 2.216 30.986 28.738 0.053 0.000 1.387 102 Q HN 1.080 nan 8.270 nan 0.000 0.413 103 D N 1.185 121.555 120.400 -0.050 0.000 3.528 103 D HA -0.298 4.345 4.640 0.004 0.000 0.163 103 D C 0.160 176.353 176.300 -0.178 0.000 1.069 103 D CA 2.444 56.401 54.000 -0.072 0.000 1.082 103 D CB -1.058 39.775 40.800 0.056 0.000 0.538 103 D HN 0.707 nan 8.370 nan 0.000 0.579 104 W N 0.302 121.470 121.300 -0.220 0.000 2.421 104 W HA 0.096 4.758 4.660 0.004 0.000 0.270 104 W C 2.494 178.897 176.519 -0.194 0.000 1.233 104 W CA 0.925 58.063 57.345 -0.345 0.000 1.226 104 W CB -0.601 28.287 29.460 -0.953 0.000 1.121 104 W HN 0.441 nan 8.180 nan 0.000 0.579 105 G N -0.085 108.734 108.800 0.032 0.000 2.450 105 G HA2 -0.341 3.621 3.960 0.004 0.000 0.220 105 G HA3 -0.341 3.621 3.960 0.004 0.000 0.220 105 G C 1.486 176.366 174.900 -0.033 0.000 1.130 105 G CA 1.843 46.967 45.100 0.039 0.000 0.760 105 G HN 0.331 nan 8.290 nan 0.000 0.557 106 T N -0.880 113.594 114.554 -0.134 0.000 2.821 106 T HA 0.198 4.551 4.350 0.004 0.000 0.267 106 T C 2.568 176.839 174.700 -0.714 0.000 1.046 106 T CA 1.647 63.447 62.100 -0.500 0.000 1.139 106 T CB -0.353 68.280 68.868 -0.391 0.000 0.871 106 T HN 0.327 nan 8.240 nan 0.000 0.454 107 A N 1.669 124.355 122.820 -0.223 0.000 1.902 107 A HA 0.178 4.500 4.320 0.004 0.000 0.217 107 A C 2.452 180.243 177.584 0.345 0.000 1.181 107 A CA 1.299 53.363 52.037 0.044 0.000 0.623 107 A CB -0.924 18.062 19.000 -0.024 0.000 0.818 107 A HN 0.538 nan 8.150 nan 0.000 0.443 108 L N -0.800 120.659 121.223 0.394 0.000 2.046 108 L HA -0.205 4.138 4.340 0.004 0.000 0.208 108 L C 3.119 180.106 176.870 0.194 0.000 1.077 108 L CA 1.116 56.173 54.840 0.361 0.000 0.747 108 L CB -0.546 41.654 42.059 0.236 0.000 0.896 108 L HN 0.443 nan 8.230 nan 0.000 0.432 109 A N 0.013 122.842 122.820 0.015 0.000 1.877 109 A HA -0.201 4.122 4.320 0.004 0.000 0.216 109 A C 2.006 179.617 177.584 0.045 0.000 1.186 109 A CA 1.505 53.515 52.037 -0.046 0.000 0.620 109 A CB -0.770 18.122 19.000 -0.179 0.000 0.822 109 A HN 0.283 nan 8.150 nan 0.000 0.443 110 F N -0.481 119.491 119.950 0.037 0.000 2.126 110 F HA -0.132 4.397 4.527 0.004 0.000 0.299 110 F C 2.280 178.142 175.800 0.104 0.000 1.096 110 F CA 1.485 59.472 58.000 -0.021 0.000 1.255 110 F CB -1.394 37.508 39.000 -0.164 0.000 0.997 110 F HN 0.474 nan 8.300 nan 0.000 0.479 111 H N -0.274 118.976 119.070 0.299 0.000 2.389 111 H HA -0.100 4.459 4.556 0.004 0.000 0.299 111 H C 2.072 177.500 175.328 0.167 0.000 1.081 111 H CA 1.361 57.579 56.048 0.282 0.000 1.345 111 H CB -0.355 29.680 29.762 0.454 0.000 1.393 111 H HN 0.142 nan 8.280 nan 0.000 0.520 112 L N 0.334 121.633 121.223 0.127 0.000 2.017 112 L HA -0.023 4.319 4.340 0.004 0.000 0.208 112 L C 2.431 179.281 176.870 -0.034 0.000 1.073 112 L CA 2.059 56.882 54.840 -0.028 0.000 0.745 112 L CB -1.328 40.706 42.059 -0.043 0.000 0.894 112 L HN 0.316 nan 8.230 nan 0.000 0.432 113 A N -0.450 122.396 122.820 0.042 0.000 1.940 113 A HA -0.129 4.193 4.320 0.004 0.000 0.219 113 A C 2.435 180.065 177.584 0.077 0.000 1.176 113 A CA 1.933 54.008 52.037 0.062 0.000 0.631 113 A CB -1.183 17.887 19.000 0.117 0.000 0.814 113 A HN 0.612 nan 8.150 nan 0.000 0.446 114 A N -0.338 122.519 122.820 0.062 0.000 1.930 114 A HA -0.113 4.210 4.320 0.004 0.000 0.217 114 A C 2.241 179.816 177.584 -0.014 0.000 1.175 114 A CA 1.425 53.485 52.037 0.038 0.000 0.627 114 A CB -0.358 18.673 19.000 0.053 0.000 0.815 114 A HN 0.559 nan 8.150 nan 0.000 0.443 115 R N -1.522 118.929 120.500 -0.083 0.000 2.161 115 R HA 0.113 4.455 4.340 0.004 0.000 0.213 115 R C 0.119 176.382 176.300 -0.061 0.000 1.055 115 R CA 0.571 56.610 56.100 -0.102 0.000 0.996 115 R CB 0.171 30.357 30.300 -0.192 0.000 0.901 115 R HN 0.102 nan 8.270 nan 0.000 0.456 116 R N 0.375 120.848 120.500 -0.045 0.000 2.674 116 R HA 0.182 4.525 4.340 0.004 0.000 0.270 116 R C -2.257 174.075 176.300 0.052 0.000 1.492 116 R CA -1.673 54.421 56.100 -0.011 0.000 1.624 116 R CB 0.983 31.240 30.300 -0.073 0.000 1.307 116 R HN 0.069 nan 8.270 nan 0.000 0.683 117 P HA -0.178 nan 4.420 nan 0.000 0.218 117 P C 0.739 178.078 177.300 0.064 0.000 1.148 117 P CA 1.252 64.404 63.100 0.087 0.000 0.822 117 P CB 0.228 31.984 31.700 0.093 0.000 0.784 118 D N -1.011 119.421 120.400 0.054 0.000 2.310 118 D HA -0.186 4.457 4.640 0.004 0.000 0.212 118 D C 1.755 178.068 176.300 0.022 0.000 0.965 118 D CA 0.513 54.530 54.000 0.029 0.000 0.879 118 D CB -1.094 39.723 40.800 0.028 0.000 0.921 118 D HN 0.194 nan 8.370 nan 0.000 0.510 119 F N 1.505 121.391 119.950 -0.106 0.000 2.416 119 F HA 0.083 4.612 4.527 0.004 0.000 0.296 119 F C 0.636 176.314 175.800 -0.204 0.000 1.099 119 F CA 0.222 58.142 58.000 -0.133 0.000 1.427 119 F CB 0.418 39.352 39.000 -0.110 0.000 1.079 119 F HN -0.301 nan 8.300 nan 0.000 0.536 120 V N 2.867 122.684 119.914 -0.162 0.000 2.368 120 V HA 0.174 4.296 4.120 0.004 0.000 0.266 120 V C 0.844 176.643 176.094 -0.492 0.000 1.045 120 V CA -0.223 61.849 62.300 -0.380 0.000 0.899 120 V CB 1.083 32.549 31.823 -0.594 0.000 1.006 120 V HN 0.224 nan 8.190 nan 0.000 0.470 121 R N 3.167 123.288 120.500 -0.631 0.000 2.240 121 R HA 0.356 4.698 4.340 0.004 0.000 0.203 121 R C 0.893 176.843 176.300 -0.583 0.000 1.011 121 R CA 0.669 56.309 56.100 -0.767 0.000 1.007 121 R CB 0.334 29.785 30.300 -1.416 0.000 0.911 121 R HN 0.834 nan 8.270 nan 0.000 0.468 122 G N 0.365 108.945 108.800 -0.366 0.000 2.361 122 G HA2 0.327 4.289 3.960 0.004 0.000 0.299 122 G HA3 0.327 4.289 3.960 0.004 0.000 0.299 122 G C -2.464 172.640 174.900 0.340 0.000 1.544 122 G CA -0.931 44.262 45.100 0.154 0.000 0.860 122 G HN -0.002 nan 8.290 nan 0.000 0.610 123 L N 0.969 122.548 121.223 0.594 0.000 2.404 123 L HA 0.904 5.246 4.340 0.004 0.000 0.272 123 L C 0.010 177.139 176.870 0.432 0.000 0.980 123 L CA -0.538 54.540 54.840 0.397 0.000 0.836 123 L CB 1.547 43.746 42.059 0.234 0.000 1.238 123 L HN 1.442 nan 8.230 nan 0.000 0.408 124 A N 5.569 128.553 122.820 0.272 0.000 2.288 124 A HA 0.854 5.177 4.320 0.004 0.000 0.320 124 A C -0.957 176.868 177.584 0.401 0.000 1.217 124 A CA -0.380 51.726 52.037 0.116 0.000 0.840 124 A CB 0.231 19.168 19.000 -0.105 0.000 1.179 124 A HN 0.860 nan 8.150 nan 0.000 0.504 125 F N 0.454 120.495 119.950 0.152 0.000 2.711 125 F HA 0.870 5.400 4.527 0.004 0.000 0.313 125 F C -0.855 175.127 175.800 0.304 0.000 1.141 125 F CA -1.320 56.800 58.000 0.200 0.000 0.941 125 F CB 1.709 40.792 39.000 0.139 0.000 1.349 125 F HN 0.720 nan 8.300 nan 0.000 0.464 126 M N 0.209 119.972 119.600 0.271 0.000 2.605 126 M HA 0.413 4.895 4.480 0.004 0.000 0.281 126 M C -1.357 175.020 176.300 0.128 0.000 1.166 126 M CA -0.671 54.714 55.300 0.141 0.000 0.875 126 M CB 2.207 34.877 32.600 0.116 0.000 1.732 126 M HN 0.783 nan 8.290 nan 0.000 0.504 127 E N 1.776 121.967 120.200 -0.014 0.000 2.210 127 E HA -0.182 4.171 4.350 0.004 0.000 0.201 127 E C -1.346 175.206 176.600 -0.080 0.000 1.339 127 E CA 1.205 57.513 56.400 -0.153 0.000 0.699 127 E CB -1.713 27.823 29.700 -0.273 0.000 1.126 127 E HN 0.602 nan 8.360 nan 0.000 0.355 128 F N -1.582 118.372 119.950 0.007 0.000 2.408 128 F HA 0.691 5.220 4.527 0.004 0.000 0.325 128 F C 0.665 176.460 175.800 -0.009 0.000 1.082 128 F CA -1.449 56.593 58.000 0.071 0.000 1.032 128 F CB 0.728 39.968 39.000 0.399 0.000 1.259 128 F HN -0.072 nan 8.300 nan 0.000 0.503 129 I N 2.536 123.249 120.570 0.238 0.000 2.385 129 I HA 0.470 4.642 4.170 0.004 0.000 0.294 129 I C -0.219 176.098 176.117 0.333 0.000 0.988 129 I CA -0.815 60.481 61.300 -0.007 0.000 1.265 129 I CB 1.410 39.134 38.000 -0.460 0.000 1.388 129 I HN 0.787 nan 8.210 nan 0.000 0.480 130 R N 5.204 125.723 120.500 0.032 0.000 2.740 130 R HA 0.631 4.973 4.340 0.004 0.000 0.273 130 R C -3.166 172.966 176.300 -0.279 0.000 0.998 130 R CA -2.096 53.921 56.100 -0.138 0.000 0.900 130 R CB 1.283 31.429 30.300 -0.257 0.000 1.223 130 R HN 0.121 nan 8.270 nan 0.000 0.466 131 P HA 0.040 nan 4.420 nan 0.000 0.265 131 P C -0.879 176.213 177.300 -0.346 0.000 1.193 131 P CA 0.317 63.049 63.100 -0.612 0.000 0.765 131 P CB 0.440 31.603 31.700 -0.895 0.000 0.823 132 M N 6.030 125.521 119.600 -0.180 0.000 2.018 132 M HA 0.262 4.744 4.480 0.004 0.000 0.311 132 M C -1.801 174.536 176.300 0.060 0.000 0.928 132 M CA -1.921 53.326 55.300 -0.088 0.000 0.911 132 M CB 2.256 34.773 32.600 -0.138 0.000 1.447 132 M HN 0.181 nan 8.290 nan 0.000 0.407 133 P HA -0.118 nan 4.420 nan 0.000 0.216 133 P C 0.271 177.583 177.300 0.019 0.000 1.150 133 P CA 1.321 64.483 63.100 0.104 0.000 0.843 133 P CB 0.072 31.813 31.700 0.068 0.000 0.787 134 T N -7.090 107.465 114.554 0.001 0.000 2.887 134 T HA 0.269 4.621 4.350 0.004 0.000 0.292 134 T C 0.085 174.788 174.700 0.004 0.000 1.087 134 T CA -0.817 61.297 62.100 0.023 0.000 1.009 134 T CB 0.357 69.272 68.868 0.080 0.000 1.203 134 T HN -0.072 nan 8.240 nan 0.000 0.518 135 W N 0.498 121.828 121.300 0.050 0.000 2.392 135 W HA -0.026 4.636 4.660 0.004 0.000 0.279 135 W C 2.566 179.146 176.519 0.101 0.000 1.225 135 W CA 0.521 57.907 57.345 0.069 0.000 1.233 135 W CB -0.157 29.325 29.460 0.037 0.000 1.122 135 W HN 0.617 nan 8.180 nan 0.000 0.561 136 Q N -0.039 119.927 119.800 0.276 0.000 2.234 136 Q HA -0.175 4.167 4.340 0.004 0.000 0.206 136 Q C 1.242 177.332 176.000 0.150 0.000 0.980 136 Q CA 1.380 57.296 55.803 0.188 0.000 0.869 136 Q CB -0.590 28.228 28.738 0.133 0.000 0.912 136 Q HN 0.438 nan 8.270 nan 0.000 0.436 137 D N -0.826 119.626 120.400 0.086 0.000 2.347 137 D HA -0.041 4.601 4.640 0.004 0.000 0.213 137 D C 0.049 176.333 176.300 -0.026 0.000 0.985 137 D CA 0.023 54.006 54.000 -0.027 0.000 0.879 137 D CB -0.027 40.702 40.800 -0.119 0.000 0.919 137 D HN 0.092 nan 8.370 nan 0.000 0.526 138 F N 1.993 121.890 119.950 -0.088 0.000 2.438 138 F HA 0.094 4.624 4.527 0.004 0.000 0.356 138 F C 1.007 176.844 175.800 0.062 0.000 1.099 138 F CA -0.262 57.686 58.000 -0.087 0.000 1.185 138 F CB 0.020 38.962 39.000 -0.097 0.000 1.115 138 F HN 0.107 nan 8.300 nan 0.000 0.526 139 H N 4.084 122.704 119.070 -0.750 0.000 2.770 139 H HA -0.270 4.288 4.556 0.004 0.000 0.309 139 H C 0.276 175.453 175.328 -0.253 0.000 1.206 139 H CA 0.815 56.541 56.048 -0.538 0.000 1.147 139 H CB -1.409 28.042 29.762 -0.518 0.000 1.422 139 H HN 0.734 nan 8.280 nan 0.000 0.420 140 H N 0.937 119.850 119.070 -0.262 0.000 2.928 140 H HA 0.267 4.825 4.556 0.004 0.000 0.338 140 H C 0.128 175.354 175.328 -0.171 0.000 1.047 140 H CA 1.659 57.583 56.048 -0.206 0.000 1.435 140 H CB 1.229 30.797 29.762 -0.324 0.000 1.428 140 H HN 0.408 nan 8.280 nan 0.000 0.590 141 T N 3.408 117.496 114.554 -0.775 0.000 2.957 141 T HA 0.126 4.479 4.350 0.004 0.000 0.336 141 T C -0.171 174.249 174.700 -0.467 0.000 1.462 141 T CA -0.722 61.003 62.100 -0.624 0.000 1.073 141 T CB 1.151 69.864 68.868 -0.259 0.000 1.319 141 T HN 0.799 nan 8.240 nan 0.000 0.485 142 E N 1.880 121.895 120.200 -0.308 0.000 2.465 142 E HA 0.219 4.572 4.350 0.004 0.000 0.195 142 E C -0.010 176.544 176.600 -0.077 0.000 1.028 142 E CA -0.076 56.241 56.400 -0.138 0.000 0.899 142 E CB 0.845 30.514 29.700 -0.052 0.000 1.032 142 E HN 0.316 nan 8.360 nan 0.000 0.468 143 V N 1.910 121.774 119.914 -0.083 0.000 2.385 143 V HA 0.116 4.239 4.120 0.004 0.000 0.269 143 V C 1.300 177.373 176.094 -0.035 0.000 1.043 143 V CA 0.097 62.370 62.300 -0.044 0.000 0.906 143 V CB 0.990 32.791 31.823 -0.036 0.000 0.995 143 V HN 0.226 nan 8.190 nan 0.000 0.467 144 A N 4.036 126.841 122.820 -0.025 0.000 1.917 144 A HA -0.209 4.114 4.320 0.004 0.000 0.219 144 A C 1.930 179.501 177.584 -0.022 0.000 1.182 144 A CA 2.102 54.125 52.037 -0.023 0.000 0.633 144 A CB -0.328 18.662 19.000 -0.017 0.000 0.819 144 A HN 0.879 nan 8.150 nan 0.000 0.448 145 E N -0.454 119.739 120.200 -0.011 0.000 2.268 145 E HA -0.111 4.241 4.350 0.004 0.000 0.195 145 E C 1.461 178.070 176.600 0.015 0.000 0.995 145 E CA 0.936 57.335 56.400 -0.002 0.000 0.836 145 E CB 0.014 29.723 29.700 0.016 0.000 0.763 145 E HN 0.516 nan 8.360 nan 0.000 0.491 146 E N 0.329 120.544 120.200 0.025 0.000 2.474 146 E HA -0.033 4.320 4.350 0.004 0.000 0.194 146 E C 1.662 178.277 176.600 0.026 0.000 1.041 146 E CA 0.218 56.664 56.400 0.076 0.000 0.874 146 E CB 0.207 29.930 29.700 0.039 0.000 0.914 146 E HN 0.264 nan 8.360 nan 0.000 0.498 147 Q N 0.584 120.369 119.800 -0.025 0.000 2.135 147 Q HA -0.181 4.162 4.340 0.004 0.000 0.204 147 Q C 1.629 177.599 176.000 -0.050 0.000 0.981 147 Q CA 1.367 57.148 55.803 -0.036 0.000 0.856 147 Q CB -0.350 28.364 28.738 -0.040 0.000 0.902 147 Q HN 0.334 nan 8.270 nan 0.000 0.425 148 D N -0.240 120.097 120.400 -0.105 0.000 2.084 148 D HA -0.153 4.490 4.640 0.004 0.000 0.194 148 D C 1.676 177.892 176.300 -0.140 0.000 0.990 148 D CA 1.361 55.263 54.000 -0.163 0.000 0.826 148 D CB -0.007 40.625 40.800 -0.279 0.000 0.971 148 D HN 0.416 nan 8.370 nan 0.000 0.453 149 H N -0.583 118.469 119.070 -0.031 0.000 2.387 149 H HA -0.024 4.535 4.556 0.004 0.000 0.299 149 H C 2.006 177.304 175.328 -0.050 0.000 1.099 149 H CA 1.317 57.346 56.048 -0.032 0.000 1.315 149 H CB -0.074 29.681 29.762 -0.012 0.000 1.380 149 H HN 0.210 nan 8.280 nan 0.000 0.513 150 A N 1.015 123.884 122.820 0.083 0.000 1.877 150 A HA -0.177 4.146 4.320 0.004 0.000 0.216 150 A C 2.160 179.734 177.584 -0.016 0.000 1.186 150 A CA 1.524 53.580 52.037 0.031 0.000 0.620 150 A CB -0.149 18.873 19.000 0.037 0.000 0.822 150 A HN 0.289 nan 8.150 nan 0.000 0.443 151 E N -0.046 120.147 120.200 -0.012 0.000 2.153 151 E HA -0.142 4.210 4.350 0.004 0.000 0.194 151 E C 2.274 178.844 176.600 -0.050 0.000 0.988 151 E CA 1.200 57.586 56.400 -0.023 0.000 0.811 151 E CB -0.476 29.202 29.700 -0.037 0.000 0.746 151 E HN 0.581 nan 8.360 nan 0.000 0.466 152 A N 1.181 123.968 122.820 -0.056 0.000 1.930 152 A HA -0.009 4.314 4.320 0.004 0.000 0.217 152 A C 2.401 179.939 177.584 -0.077 0.000 1.175 152 A CA 1.686 53.684 52.037 -0.066 0.000 0.627 152 A CB -0.426 18.549 19.000 -0.042 0.000 0.815 152 A HN 0.258 nan 8.150 nan 0.000 0.443 153 A N 0.139 122.888 122.820 -0.118 0.000 1.877 153 A HA -0.180 4.142 4.320 0.004 0.000 0.216 153 A C 2.235 179.898 177.584 0.131 0.000 1.186 153 A CA 1.578 53.523 52.037 -0.153 0.000 0.620 153 A CB -0.499 17.973 19.000 -0.880 0.000 0.822 153 A HN 0.545 nan 8.150 nan 0.000 0.443 154 R N -0.533 120.044 120.500 0.129 0.000 2.091 154 R HA -0.126 4.217 4.340 0.004 0.000 0.238 154 R C 2.462 178.680 176.300 -0.136 0.000 1.136 154 R CA 1.331 57.551 56.100 0.199 0.000 0.959 154 R CB -0.503 29.905 30.300 0.181 0.000 0.856 154 R HN 0.523 nan 8.270 nan 0.000 0.437 155 A N 0.520 123.250 122.820 -0.149 0.000 1.930 155 A HA -0.094 4.228 4.320 0.004 0.000 0.217 155 A C 2.352 179.783 177.584 -0.254 0.000 1.175 155 A CA 1.227 53.128 52.037 -0.227 0.000 0.627 155 A CB -0.422 18.477 19.000 -0.168 0.000 0.815 155 A HN 0.126 nan 8.150 nan 0.000 0.443 156 V N -1.501 118.271 119.914 -0.237 0.000 2.358 156 V HA -0.193 3.930 4.120 0.004 0.000 0.246 156 V C 2.253 177.891 176.094 -0.759 0.000 1.047 156 V CA 1.913 63.919 62.300 -0.491 0.000 1.035 156 V CB -0.795 30.732 31.823 -0.494 0.000 0.658 156 V HN 0.572 nan 8.190 nan 0.000 0.452 157 F N 0.200 119.865 119.950 -0.474 0.000 2.325 157 F HA -0.011 4.518 4.527 0.004 0.000 0.299 157 F C 2.485 178.261 175.800 -0.039 0.000 1.090 157 F CA 1.039 58.908 58.000 -0.218 0.000 1.392 157 F CB -0.396 38.589 39.000 -0.025 0.000 1.053 157 F HN -0.011 nan 8.300 nan 0.000 0.521 158 R N 0.366 120.773 120.500 -0.155 0.000 2.091 158 R HA -0.173 4.169 4.340 0.004 0.000 0.238 158 R C 2.089 178.330 176.300 -0.099 0.000 1.136 158 R CA 1.520 57.450 56.100 -0.283 0.000 0.959 158 R CB -0.327 29.587 30.300 -0.643 0.000 0.856 158 R HN 0.270 nan 8.270 nan 0.000 0.437 159 K N -0.328 119.974 120.400 -0.164 0.000 2.057 159 K HA -0.079 4.244 4.320 0.004 0.000 0.206 159 K C 1.919 178.565 176.600 0.075 0.000 1.050 159 K CA 1.062 57.298 56.287 -0.085 0.000 0.935 159 K CB -0.131 32.276 32.500 -0.154 0.000 0.715 159 K HN 0.033 nan 8.250 nan 0.000 0.439 160 F N 1.533 121.450 119.950 -0.056 0.000 2.154 160 F HA -0.159 4.371 4.527 0.004 0.000 0.301 160 F C 1.909 177.738 175.800 0.049 0.000 1.087 160 F CA 1.302 59.282 58.000 -0.033 0.000 1.274 160 F CB -0.536 38.399 39.000 -0.108 0.000 1.009 160 F HN -0.044 nan 8.300 nan 0.000 0.485 161 R N -1.020 119.655 120.500 0.290 0.000 2.310 161 R HA 0.085 4.427 4.340 0.004 0.000 0.202 161 R C 0.200 176.594 176.300 0.157 0.000 0.933 161 R CA 0.206 56.449 56.100 0.238 0.000 1.054 161 R CB -0.249 30.230 30.300 0.297 0.000 0.985 161 R HN 0.012 nan 8.270 nan 0.000 0.489 162 T N 2.935 117.560 114.554 0.119 0.000 2.771 162 T HA 0.228 4.580 4.350 0.004 0.000 0.291 162 T C -2.425 172.315 174.700 0.068 0.000 0.954 162 T CA -1.637 60.507 62.100 0.073 0.000 1.045 162 T CB 1.567 70.457 68.868 0.036 0.000 0.917 162 T HN -0.137 nan 8.240 nan 0.000 0.484 163 P HA 0.162 nan 4.420 nan 0.000 0.264 163 P C 1.209 178.529 177.300 0.034 0.000 1.183 163 P CA 0.904 64.031 63.100 0.044 0.000 0.763 163 P CB 0.315 32.038 31.700 0.038 0.000 0.807 164 G N 2.687 111.504 108.800 0.030 0.000 3.078 164 G HA2 -0.382 3.580 3.960 0.004 0.000 0.227 164 G HA3 -0.382 3.580 3.960 0.004 0.000 0.227 164 G C 1.285 176.200 174.900 0.027 0.000 1.306 164 G CA 0.533 45.647 45.100 0.022 0.000 0.841 164 G HN 0.534 nan 8.290 nan 0.000 0.530 165 E N 0.637 120.857 120.200 0.033 0.000 2.051 165 E HA 0.034 4.386 4.350 0.004 0.000 0.192 165 E C 2.780 179.423 176.600 0.072 0.000 0.991 165 E CA 0.991 57.414 56.400 0.039 0.000 0.799 165 E CB -0.516 29.201 29.700 0.028 0.000 0.748 165 E HN 0.583 nan 8.360 nan 0.000 0.449 166 G N 1.230 110.087 108.800 0.095 0.000 2.418 166 G HA2 -0.299 3.664 3.960 0.004 0.000 0.217 166 G HA3 -0.299 3.664 3.960 0.004 0.000 0.217 166 G C 1.308 176.233 174.900 0.042 0.000 1.158 166 G CA 0.906 46.080 45.100 0.124 0.000 0.771 166 G HN 0.141 nan 8.290 nan 0.000 0.545 167 E N 0.804 121.016 120.200 0.022 0.000 2.058 167 E HA -0.037 4.316 4.350 0.004 0.000 0.194 167 E C 2.845 179.442 176.600 -0.006 0.000 0.997 167 E CA 1.348 57.744 56.400 -0.006 0.000 0.801 167 E CB -0.515 29.185 29.700 -0.001 0.000 0.746 167 E HN 0.369 nan 8.360 nan 0.000 0.450 168 A N 0.388 123.215 122.820 0.011 0.000 1.883 168 A HA -0.231 4.092 4.320 0.004 0.000 0.217 168 A C 2.208 179.802 177.584 0.017 0.000 1.186 168 A CA 1.912 53.955 52.037 0.011 0.000 0.624 168 A CB -0.511 18.498 19.000 0.016 0.000 0.822 168 A HN 0.188 nan 8.150 nan 0.000 0.444 169 M N -1.120 118.507 119.600 0.044 0.000 2.099 169 M HA -0.028 4.455 4.480 0.004 0.000 0.262 169 M C 2.088 178.399 176.300 0.020 0.000 1.067 169 M CA 1.593 56.938 55.300 0.076 0.000 1.124 169 M CB -0.380 32.344 32.600 0.207 0.000 1.353 169 M HN 0.385 nan 8.290 nan 0.000 0.410 170 I N -0.472 120.067 120.570 -0.051 0.000 2.556 170 I HA -0.141 4.032 4.170 0.004 0.000 0.251 170 I C 2.153 178.199 176.117 -0.118 0.000 1.105 170 I CA 0.630 61.849 61.300 -0.135 0.000 1.436 170 I CB -0.134 37.707 38.000 -0.265 0.000 1.139 170 I HN 0.218 nan 8.210 nan 0.000 0.438 171 L N 0.344 121.510 121.223 -0.096 0.000 2.044 171 L HA -0.111 4.232 4.340 0.004 0.000 0.205 171 L C 2.336 179.174 176.870 -0.053 0.000 1.075 171 L CA 1.524 56.312 54.840 -0.087 0.000 0.747 171 L CB -0.517 41.501 42.059 -0.068 0.000 0.903 171 L HN 0.230 nan 8.230 nan 0.000 0.435 172 E N 0.251 120.431 120.200 -0.033 0.000 2.057 172 E HA -0.011 4.341 4.350 0.004 0.000 0.190 172 E C 2.079 178.672 176.600 -0.011 0.000 0.969 172 E CA 0.885 57.274 56.400 -0.018 0.000 0.812 172 E CB -0.056 29.639 29.700 -0.009 0.000 0.777 172 E HN 0.382 nan 8.360 nan 0.000 0.455 173 A N 1.078 123.895 122.820 -0.006 0.000 2.251 173 A HA -0.004 4.319 4.320 0.004 0.000 0.209 173 A C 0.757 178.343 177.584 0.003 0.000 1.187 173 A CA 0.176 52.215 52.037 0.003 0.000 0.823 173 A CB -0.153 18.855 19.000 0.013 0.000 0.846 173 A HN 0.276 nan 8.150 nan 0.000 0.486 174 N N -2.023 116.669 118.700 -0.014 0.000 2.721 174 N HA -0.251 4.491 4.740 0.004 0.000 0.249 174 N C 0.792 176.308 175.510 0.011 0.000 1.072 174 N CA 1.104 54.143 53.050 -0.018 0.000 0.710 174 N CB -1.462 37.026 38.487 0.002 0.000 0.993 174 N HN 0.581 nan 8.380 nan 0.000 0.547 175 A N -0.867 121.966 122.820 0.022 0.000 1.972 175 A HA -0.063 4.259 4.320 0.004 0.000 0.219 175 A C 1.998 179.621 177.584 0.065 0.000 1.169 175 A CA 1.423 53.494 52.037 0.056 0.000 0.635 175 A CB -0.625 18.444 19.000 0.115 0.000 0.810 175 A HN 0.468 nan 8.150 nan 0.000 0.446 176 F N -0.268 119.636 119.950 -0.076 0.000 2.146 176 F HA -0.135 4.394 4.527 0.004 0.000 0.298 176 F C 2.338 178.128 175.800 -0.017 0.000 1.096 176 F CA 1.664 59.632 58.000 -0.054 0.000 1.275 176 F CB 0.146 39.030 39.000 -0.195 0.000 1.008 176 F HN 0.065 nan 8.300 nan 0.000 0.480 177 V N -0.430 119.589 119.914 0.176 0.000 2.379 177 V HA -0.187 3.935 4.120 0.004 0.000 0.245 177 V C 2.019 178.149 176.094 0.060 0.000 1.044 177 V CA 1.692 64.057 62.300 0.108 0.000 1.036 177 V CB -0.424 31.468 31.823 0.115 0.000 0.664 177 V HN 0.235 nan 8.190 nan 0.000 0.453 178 E N -0.171 120.062 120.200 0.055 0.000 2.299 178 E HA -0.002 4.350 4.350 0.004 0.000 0.193 178 E C 2.189 178.805 176.600 0.027 0.000 0.998 178 E CA 0.576 56.998 56.400 0.036 0.000 0.851 178 E CB 0.154 29.874 29.700 0.033 0.000 0.795 178 E HN 0.565 nan 8.360 nan 0.000 0.492 179 R N -0.360 120.158 120.500 0.030 0.000 2.306 179 R HA 0.179 4.521 4.340 0.004 0.000 0.183 179 R C 2.393 178.709 176.300 0.027 0.000 0.937 179 R CA 0.346 56.459 56.100 0.023 0.000 1.118 179 R CB -0.451 29.860 30.300 0.017 0.000 1.224 179 R HN -0.061 nan 8.270 nan 0.000 0.597 180 V N 2.791 122.712 119.914 0.012 0.000 2.358 180 V HA -0.200 3.923 4.120 0.004 0.000 0.246 180 V C 2.438 178.638 176.094 0.177 0.000 1.047 180 V CA 1.576 63.897 62.300 0.034 0.000 1.035 180 V CB -0.567 31.099 31.823 -0.261 0.000 0.658 180 V HN 0.114 nan 8.190 nan 0.000 0.452 181 L N 1.559 122.840 121.223 0.096 0.000 1.961 181 L HA -0.046 4.296 4.340 0.004 0.000 0.210 181 L C -0.144 176.669 176.870 -0.095 0.000 1.072 181 L CA 2.552 57.302 54.840 -0.151 0.000 0.749 181 L CB -1.991 39.853 42.059 -0.358 0.000 0.889 181 L HN 0.252 nan 8.230 nan 0.000 0.432 182 P HA -0.084 nan 4.420 nan 0.000 0.218 182 P C 1.644 178.969 177.300 0.042 0.000 1.148 182 P CA 1.793 64.883 63.100 -0.016 0.000 0.822 182 P CB -0.515 31.181 31.700 -0.006 0.000 0.784 183 G N -0.233 108.610 108.800 0.070 0.000 2.462 183 G HA2 -0.158 3.805 3.960 0.004 0.000 0.220 183 G HA3 -0.158 3.805 3.960 0.004 0.000 0.220 183 G C 1.429 176.403 174.900 0.123 0.000 1.121 183 G CA 0.834 45.984 45.100 0.084 0.000 0.758 183 G HN 0.440 nan 8.290 nan 0.000 0.559 184 G N -0.315 108.628 108.800 0.239 0.000 3.434 184 G HA2 0.464 4.427 3.960 0.004 0.000 0.258 184 G HA3 0.464 4.427 3.960 0.004 0.000 0.258 184 G C 0.013 175.070 174.900 0.262 0.000 1.128 184 G CA -0.421 44.853 45.100 0.292 0.000 0.792 184 G HN 0.337 nan 8.290 nan 0.000 0.539 185 I N 0.503 121.163 120.570 0.151 0.000 2.436 185 I HA 0.179 4.352 4.170 0.004 0.000 0.289 185 I C 1.217 177.349 176.117 0.025 0.000 1.010 185 I CA -0.803 60.541 61.300 0.074 0.000 1.098 185 I CB 2.379 40.398 38.000 0.032 0.000 1.266 185 I HN -0.185 nan 8.210 nan 0.000 0.434 186 V N 5.219 125.132 119.914 -0.001 0.000 2.307 186 V HA -0.146 3.976 4.120 0.004 0.000 0.245 186 V C 1.471 177.553 176.094 -0.020 0.000 1.045 186 V CA 1.451 63.742 62.300 -0.015 0.000 1.024 186 V CB -0.706 31.102 31.823 -0.025 0.000 0.651 186 V HN 0.825 nan 8.190 nan 0.000 0.449 187 R N 1.411 121.890 120.500 -0.034 0.000 2.649 187 R HA 0.307 4.649 4.340 0.004 0.000 0.270 187 R C -0.097 176.196 176.300 -0.012 0.000 1.105 187 R CA -0.621 55.463 56.100 -0.028 0.000 1.193 187 R CB 0.434 30.708 30.300 -0.043 0.000 1.120 187 R HN 0.092 nan 8.270 nan 0.000 0.561 188 K N 1.839 122.236 120.400 -0.006 0.000 2.234 188 K HA 0.258 4.580 4.320 0.004 0.000 0.277 188 K C -0.637 175.968 176.600 0.009 0.000 1.038 188 K CA -0.433 55.856 56.287 0.003 0.000 0.888 188 K CB 0.807 33.310 32.500 0.006 0.000 1.091 188 K HN 0.586 nan 8.250 nan 0.000 0.467 189 L N 3.291 124.526 121.223 0.021 0.000 2.461 189 L HA 0.239 4.581 4.340 0.004 0.000 0.272 189 L C 1.169 178.061 176.870 0.037 0.000 1.197 189 L CA -0.169 54.695 54.840 0.039 0.000 0.836 189 L CB 0.566 42.673 42.059 0.081 0.000 1.105 189 L HN 0.849 nan 8.230 nan 0.000 0.477 190 G N 0.886 109.707 108.800 0.034 0.000 2.594 190 G HA2 -0.012 3.951 3.960 0.004 0.000 0.243 190 G HA3 -0.012 3.951 3.960 0.004 0.000 0.243 190 G C 0.501 175.424 174.900 0.039 0.000 1.229 190 G CA -0.448 44.670 45.100 0.029 0.000 0.843 190 G HN 0.765 nan 8.290 nan 0.000 0.578 191 D N 0.229 120.646 120.400 0.028 0.000 2.133 191 D HA -0.164 4.478 4.640 0.004 0.000 0.192 191 D C 2.452 178.767 176.300 0.025 0.000 1.001 191 D CA 1.647 55.662 54.000 0.026 0.000 0.844 191 D CB 0.081 40.889 40.800 0.014 0.000 0.944 191 D HN 0.703 nan 8.370 nan 0.000 0.447 192 E N 1.268 121.479 120.200 0.019 0.000 2.274 192 E HA -0.168 4.184 4.350 0.004 0.000 0.194 192 E C 1.459 178.076 176.600 0.028 0.000 0.996 192 E CA 0.859 57.265 56.400 0.009 0.000 0.840 192 E CB -0.430 29.274 29.700 0.006 0.000 0.772 192 E HN 0.423 nan 8.360 nan 0.000 0.491 193 E N -0.056 120.184 120.200 0.066 0.000 2.122 193 E HA -0.035 4.317 4.350 0.004 0.000 0.190 193 E C 1.938 178.666 176.600 0.214 0.000 0.977 193 E CA 0.927 57.411 56.400 0.140 0.000 0.820 193 E CB -0.153 29.611 29.700 0.106 0.000 0.770 193 E HN 0.142 nan 8.360 nan 0.000 0.462 194 M N 1.174 120.874 119.600 0.167 0.000 2.254 194 M HA 0.057 4.539 4.480 0.004 0.000 0.265 194 M C 2.063 178.436 176.300 0.122 0.000 1.066 194 M CA 1.172 56.608 55.300 0.227 0.000 1.123 194 M CB -0.177 32.507 32.600 0.141 0.000 1.388 194 M HN 0.057 nan 8.290 nan 0.000 0.425 195 A N 0.766 123.594 122.820 0.014 0.000 1.908 195 A HA -0.087 4.235 4.320 0.004 0.000 0.218 195 A C -0.400 177.099 177.584 -0.142 0.000 1.181 195 A CA 1.721 53.732 52.037 -0.043 0.000 0.627 195 A CB -2.261 16.707 19.000 -0.053 0.000 0.818 195 A HN 0.485 nan 8.150 nan 0.000 0.445 196 P HA -0.072 nan 4.420 nan 0.000 0.230 196 P C 0.470 177.472 177.300 -0.497 0.000 1.158 196 P CA 0.723 63.484 63.100 -0.564 0.000 0.769 196 P CB -0.133 30.930 31.700 -1.063 0.000 0.807 197 Y N -0.423 119.761 120.300 -0.193 0.000 2.420 197 Y HA 0.037 4.589 4.550 0.003 0.000 0.292 197 Y C 2.360 178.275 175.900 0.025 0.000 1.119 197 Y CA 0.859 58.940 58.100 -0.031 0.000 1.229 197 Y CB -0.375 38.110 38.460 0.041 0.000 1.026 197 Y HN -0.113 nan 8.280 nan 0.000 0.554 198 R N -0.760 119.820 120.500 0.133 0.000 2.100 198 R HA -0.060 4.283 4.340 0.004 0.000 0.220 198 R C 2.253 178.563 176.300 0.017 0.000 1.091 198 R CA 1.595 57.760 56.100 0.109 0.000 0.986 198 R CB -0.659 29.683 30.300 0.069 0.000 0.888 198 R HN 0.386 nan 8.270 nan 0.000 0.444 199 T N -0.570 113.938 114.554 -0.075 0.000 2.881 199 T HA -0.025 4.327 4.350 0.004 0.000 0.270 199 T C -1.054 173.524 174.700 -0.204 0.000 1.068 199 T CA 0.525 62.552 62.100 -0.121 0.000 1.131 199 T CB -1.055 67.732 68.868 -0.135 0.000 0.871 199 T HN 0.119 nan 8.240 nan 0.000 0.479 200 P HA 0.124 nan 4.420 nan 0.000 0.230 200 P C -0.167 176.701 177.300 -0.720 0.000 1.158 200 P CA 0.564 63.273 63.100 -0.651 0.000 0.769 200 P CB -0.173 30.895 31.700 -1.052 0.000 0.807 201 F N -0.617 119.286 119.950 -0.078 0.000 2.597 201 F HA 0.314 4.843 4.527 0.004 0.000 0.336 201 F C -1.616 174.144 175.800 -0.066 0.000 1.432 201 F CA -2.456 55.488 58.000 -0.093 0.000 1.120 201 F CB 0.622 39.568 39.000 -0.090 0.000 1.253 201 F HN -0.055 nan 8.300 nan 0.000 0.546 202 P HA 0.003 nan 4.420 nan 0.000 0.229 202 P C 0.411 177.728 177.300 0.028 0.000 1.160 202 P CA 0.957 64.075 63.100 0.029 0.000 0.777 202 P CB 0.383 32.080 31.700 -0.006 0.000 0.814 203 T N -5.846 108.726 114.554 0.030 0.000 2.906 203 T HA 0.465 4.817 4.350 0.004 0.000 0.295 203 T C -2.473 172.227 174.700 -0.001 0.000 1.075 203 T CA -2.277 59.828 62.100 0.009 0.000 1.005 203 T CB 2.083 70.951 68.868 -0.001 0.000 1.136 203 T HN -0.365 nan 8.240 nan 0.000 0.498 204 P HA -0.147 nan 4.420 nan 0.000 0.216 204 P C 1.549 178.821 177.300 -0.047 0.000 1.153 204 P CA 0.908 63.987 63.100 -0.035 0.000 0.858 204 P CB 0.143 31.827 31.700 -0.027 0.000 0.789 205 E N 0.189 120.370 120.200 -0.032 0.000 2.077 205 E HA -0.177 4.175 4.350 0.004 0.000 0.193 205 E C 1.950 178.518 176.600 -0.054 0.000 0.989 205 E CA 1.967 58.345 56.400 -0.036 0.000 0.800 205 E CB -0.519 29.170 29.700 -0.019 0.000 0.746 205 E HN 0.245 nan 8.360 nan 0.000 0.452 206 S N 0.154 115.836 115.700 -0.030 0.000 2.442 206 S HA -0.103 4.369 4.470 0.004 0.000 0.236 206 S C 1.793 176.387 174.600 -0.011 0.000 1.007 206 S CA 0.754 58.950 58.200 -0.008 0.000 0.965 206 S CB -0.351 62.878 63.200 0.049 0.000 0.773 206 S HN 0.222 nan 8.310 nan 0.000 0.504 207 R N 0.535 120.968 120.500 -0.111 0.000 2.310 207 R HA 0.313 4.655 4.340 0.004 0.000 0.202 207 R C 2.278 178.365 176.300 -0.355 0.000 0.933 207 R CA -0.119 55.784 56.100 -0.328 0.000 1.054 207 R CB -0.069 30.049 30.300 -0.302 0.000 0.985 207 R HN 0.393 nan 8.270 nan 0.000 0.489 208 R N 0.794 121.127 120.500 -0.278 0.000 2.103 208 R HA -0.136 4.206 4.340 0.004 0.000 0.242 208 R C -0.816 175.272 176.300 -0.352 0.000 1.142 208 R CA 1.573 57.523 56.100 -0.249 0.000 0.960 208 R CB -1.190 29.024 30.300 -0.143 0.000 0.858 208 R HN 0.189 nan 8.270 nan 0.000 0.439 209 P HA -0.064 nan 4.420 nan 0.000 0.220 209 P C 1.338 178.431 177.300 -0.344 0.000 1.148 209 P CA 0.907 63.639 63.100 -0.614 0.000 0.803 209 P CB 0.052 31.123 31.700 -1.048 0.000 0.782 210 V N -0.607 119.036 119.914 -0.452 0.000 2.548 210 V HA -0.153 3.970 4.120 0.004 0.000 0.249 210 V C 2.254 178.167 176.094 -0.302 0.000 1.055 210 V CA 1.229 63.297 62.300 -0.387 0.000 1.065 210 V CB -1.046 30.368 31.823 -0.682 0.000 0.681 210 V HN 0.068 nan 8.190 nan 0.000 0.462 211 L N 0.965 122.034 121.223 -0.257 0.000 2.131 211 L HA 0.143 4.486 4.340 0.004 0.000 0.206 211 L C 2.402 179.235 176.870 -0.062 0.000 1.087 211 L CA 2.061 56.802 54.840 -0.164 0.000 0.767 211 L CB -0.862 41.112 42.059 -0.140 0.000 0.917 211 L HN 0.178 nan 8.230 nan 0.000 0.441 212 A N -0.890 121.878 122.820 -0.086 0.000 1.933 212 A HA -0.180 4.142 4.320 0.004 0.000 0.218 212 A C 2.097 179.682 177.584 0.001 0.000 1.175 212 A CA 1.607 53.613 52.037 -0.051 0.000 0.628 212 A CB -0.955 17.986 19.000 -0.098 0.000 0.814 212 A HN 0.418 nan 8.150 nan 0.000 0.444 213 F N 0.686 120.581 119.950 -0.090 0.000 2.069 213 F HA -0.068 4.462 4.527 0.004 0.000 0.298 213 F C -0.195 175.705 175.800 0.166 0.000 1.113 213 F CA 1.525 59.398 58.000 -0.213 0.000 1.214 213 F CB -1.363 37.444 39.000 -0.322 0.000 0.978 213 F HN 0.229 nan 8.300 nan 0.000 0.474 214 P HA -0.154 nan 4.420 nan 0.000 0.220 214 P C 1.231 178.812 177.300 0.469 0.000 1.148 214 P CA 1.491 64.980 63.100 0.648 0.000 0.803 214 P CB -0.213 31.886 31.700 0.665 0.000 0.782 215 R N -0.208 120.482 120.500 0.317 0.000 2.280 215 R HA -0.005 4.338 4.340 0.004 0.000 0.207 215 R C 1.789 178.225 176.300 0.226 0.000 1.043 215 R CA 0.615 56.858 56.100 0.238 0.000 1.006 215 R CB -0.146 30.250 30.300 0.161 0.000 0.885 215 R HN 0.218 nan 8.270 nan 0.000 0.467 216 E N 0.476 120.840 120.200 0.272 0.000 2.447 216 E HA 0.047 4.400 4.350 0.004 0.000 0.195 216 E C 0.271 177.162 176.600 0.485 0.000 1.028 216 E CA 0.081 56.649 56.400 0.280 0.000 0.876 216 E CB 0.257 29.993 29.700 0.060 0.000 0.885 216 E HN 0.284 nan 8.360 nan 0.000 0.500 217 L N 4.230 125.783 121.223 0.551 0.000 2.540 217 L HA 0.002 4.345 4.340 0.004 0.000 0.276 217 L C -1.899 175.054 176.870 0.138 0.000 1.212 217 L CA -0.956 54.089 54.840 0.342 0.000 0.893 217 L CB -0.044 42.134 42.059 0.197 0.000 1.138 217 L HN -0.188 nan 8.230 nan 0.000 0.491 218 P HA 0.238 nan 4.420 nan 0.000 0.260 218 P C -0.701 176.666 177.300 0.111 0.000 1.651 218 P CA 0.216 63.380 63.100 0.106 0.000 1.139 218 P CB 0.006 31.616 31.700 -0.149 0.000 1.756 219 I N 1.728 122.339 120.570 0.068 0.000 2.466 219 I HA 0.460 4.633 4.170 0.004 0.000 0.289 219 I C 0.525 176.569 176.117 -0.120 0.000 1.026 219 I CA -1.035 60.167 61.300 -0.162 0.000 1.078 219 I CB 1.893 39.485 38.000 -0.680 0.000 1.249 219 I HN 0.232 nan 8.210 nan 0.000 0.429 220 A N 4.660 127.422 122.820 -0.098 0.000 2.791 220 A HA -0.053 4.270 4.320 0.004 0.000 0.292 220 A C 1.388 178.831 177.584 -0.235 0.000 1.487 220 A CA 1.011 52.967 52.037 -0.135 0.000 0.760 220 A CB -1.899 17.061 19.000 -0.068 0.000 1.031 220 A HN 1.972 nan 8.150 nan 0.000 0.503 221 G N -2.187 106.265 108.800 -0.579 0.000 2.179 221 G HA2 -0.188 3.774 3.960 0.004 0.000 0.260 221 G HA3 -0.188 3.774 3.960 0.004 0.000 0.260 221 G C -0.227 174.503 174.900 -0.284 0.000 0.977 221 G CA 0.945 45.611 45.100 -0.723 0.000 0.641 221 G HN 1.463 nan 8.290 nan 0.000 0.533 222 E N 0.759 120.916 120.200 -0.072 0.000 2.293 222 E HA 0.450 4.803 4.350 0.004 0.000 0.270 222 E C -2.820 173.861 176.600 0.135 0.000 0.879 222 E CA -2.260 54.172 56.400 0.053 0.000 0.756 222 E CB 2.859 32.588 29.700 0.048 0.000 1.208 222 E HN 0.115 nan 8.360 nan 0.000 0.428 223 P HA 0.017 nan 4.420 nan 0.000 0.276 223 P C 0.042 177.452 177.300 0.184 0.000 1.230 223 P CA 0.103 63.295 63.100 0.153 0.000 0.776 223 P CB 1.259 33.057 31.700 0.162 0.000 0.888 224 A N 4.150 127.057 122.820 0.146 0.000 1.908 224 A HA -0.229 4.093 4.320 0.004 0.000 0.218 224 A C 1.720 179.444 177.584 0.233 0.000 1.181 224 A CA 2.158 54.283 52.037 0.148 0.000 0.627 224 A CB -1.286 17.768 19.000 0.091 0.000 0.818 224 A HN 0.610 nan 8.150 nan 0.000 0.445 225 D N 0.090 120.646 120.400 0.261 0.000 2.117 225 D HA -0.128 4.514 4.640 0.004 0.000 0.197 225 D C 1.679 178.253 176.300 0.456 0.000 0.987 225 D CA 1.694 55.915 54.000 0.369 0.000 0.829 225 D CB -1.092 39.974 40.800 0.443 0.000 0.961 225 D HN 0.238 nan 8.370 nan 0.000 0.460 226 V N -0.262 119.844 119.914 0.319 0.000 2.358 226 V HA -0.229 3.893 4.120 0.004 0.000 0.246 226 V C 2.353 178.535 176.094 0.146 0.000 1.047 226 V CA 1.429 63.804 62.300 0.125 0.000 1.035 226 V CB -0.927 30.900 31.823 0.007 0.000 0.658 226 V HN 0.132 nan 8.190 nan 0.000 0.452 227 Y N 1.170 121.523 120.300 0.089 0.000 2.128 227 Y HA -0.309 4.244 4.550 0.004 0.000 0.284 227 Y C 2.717 178.675 175.900 0.098 0.000 1.154 227 Y CA 2.389 60.529 58.100 0.066 0.000 1.149 227 Y CB -0.006 38.484 38.460 0.049 0.000 0.976 227 Y HN 0.275 nan 8.280 nan 0.000 0.505 228 E N 0.272 120.679 120.200 0.345 0.000 2.077 228 E HA -0.178 4.175 4.350 0.004 0.000 0.193 228 E C 2.207 178.949 176.600 0.236 0.000 0.989 228 E CA 1.420 57.982 56.400 0.270 0.000 0.800 228 E CB -0.626 29.217 29.700 0.239 0.000 0.746 228 E HN 0.468 nan 8.360 nan 0.000 0.452 229 A N 0.507 123.501 122.820 0.290 0.000 1.908 229 A HA -0.153 4.169 4.320 0.004 0.000 0.218 229 A C 2.351 180.093 177.584 0.263 0.000 1.181 229 A CA 1.618 53.862 52.037 0.345 0.000 0.627 229 A CB -0.747 18.546 19.000 0.488 0.000 0.818 229 A HN 0.350 nan 8.150 nan 0.000 0.445 230 L N -1.143 120.162 121.223 0.136 0.000 2.240 230 L HA -0.158 4.185 4.340 0.004 0.000 0.211 230 L C 2.795 179.747 176.870 0.138 0.000 1.106 230 L CA 0.885 55.796 54.840 0.119 0.000 0.793 230 L CB -0.533 41.523 42.059 -0.005 0.000 0.927 230 L HN 0.502 nan 8.230 nan 0.000 0.446 231 Q N -0.646 119.188 119.800 0.056 0.000 2.050 231 Q HA -0.215 4.127 4.340 0.004 0.000 0.202 231 Q C 2.487 178.557 176.000 0.117 0.000 0.980 231 Q CA 1.887 57.727 55.803 0.062 0.000 0.840 231 Q CB -0.150 28.633 28.738 0.076 0.000 0.898 231 Q HN 0.337 nan 8.270 nan 0.000 0.424 232 S N 0.047 115.832 115.700 0.141 0.000 2.368 232 S HA -0.169 4.303 4.470 0.004 0.000 0.225 232 S C 1.973 176.647 174.600 0.122 0.000 1.030 232 S CA 1.125 59.405 58.200 0.134 0.000 0.999 232 S CB -0.192 63.107 63.200 0.164 0.000 0.844 232 S HN 0.460 nan 8.310 nan 0.000 0.459 233 A N 1.073 123.990 122.820 0.162 0.000 1.902 233 A HA -0.129 4.194 4.320 0.004 0.000 0.217 233 A C 2.022 179.557 177.584 -0.081 0.000 1.181 233 A CA 1.512 53.614 52.037 0.108 0.000 0.623 233 A CB -1.047 18.086 19.000 0.223 0.000 0.818 233 A HN 0.724 nan 8.150 nan 0.000 0.443 234 H N -0.637 118.390 119.070 -0.072 0.000 2.423 234 H HA -0.005 4.553 4.556 0.004 0.000 0.297 234 H C 2.549 177.804 175.328 -0.121 0.000 1.075 234 H CA 1.273 57.219 56.048 -0.170 0.000 1.342 234 H CB -0.198 29.492 29.762 -0.121 0.000 1.395 234 H HN 0.541 nan 8.280 nan 0.000 0.530 235 A N 1.231 124.079 122.820 0.046 0.000 1.877 235 A HA -0.117 4.205 4.320 0.004 0.000 0.216 235 A C 2.716 180.278 177.584 -0.035 0.000 1.186 235 A CA 1.657 53.697 52.037 0.005 0.000 0.620 235 A CB -0.815 18.201 19.000 0.027 0.000 0.822 235 A HN 0.426 nan 8.150 nan 0.000 0.443 236 A N -0.498 122.307 122.820 -0.025 0.000 1.883 236 A HA -0.095 4.227 4.320 0.004 0.000 0.217 236 A C 2.149 179.679 177.584 -0.090 0.000 1.186 236 A CA 1.839 53.857 52.037 -0.032 0.000 0.624 236 A CB -0.689 18.317 19.000 0.011 0.000 0.822 236 A HN 0.698 nan 8.150 nan 0.000 0.444 237 L N -0.249 120.884 121.223 -0.151 0.000 2.042 237 L HA -0.095 4.247 4.340 0.004 0.000 0.210 237 L C 2.649 179.356 176.870 -0.270 0.000 1.076 237 L CA 2.269 56.963 54.840 -0.244 0.000 0.749 237 L CB -0.693 41.108 42.059 -0.430 0.000 0.893 237 L HN 0.344 nan 8.230 nan 0.000 0.432 238 A N -0.988 121.700 122.820 -0.220 0.000 2.067 238 A HA 0.083 4.405 4.320 0.004 0.000 0.219 238 A C 2.189 179.666 177.584 -0.178 0.000 1.158 238 A CA 1.302 53.209 52.037 -0.217 0.000 0.661 238 A CB -0.821 18.076 19.000 -0.171 0.000 0.801 238 A HN 0.524 nan 8.150 nan 0.000 0.452 239 A N 0.028 122.759 122.820 -0.148 0.000 2.308 239 A HA 0.406 4.729 4.320 0.004 0.000 0.217 239 A C 1.257 178.751 177.584 -0.149 0.000 1.216 239 A CA 0.607 52.571 52.037 -0.121 0.000 0.864 239 A CB -0.508 18.446 19.000 -0.076 0.000 0.902 239 A HN 0.644 nan 8.150 nan 0.000 0.499 240 S N -0.187 115.370 115.700 -0.237 0.000 2.617 240 S HA 0.402 4.875 4.470 0.004 0.000 0.269 240 S C 0.709 175.094 174.600 -0.359 0.000 1.292 240 S CA 0.238 58.238 58.200 -0.334 0.000 1.010 240 S CB 1.397 64.187 63.200 -0.684 0.000 0.944 240 S HN 0.692 nan 8.310 nan 0.000 0.536 241 S N -0.645 114.883 115.700 -0.286 0.000 2.629 241 S HA 0.225 4.697 4.470 0.004 0.000 0.236 241 S C 0.009 174.537 174.600 -0.120 0.000 1.010 241 S CA -0.792 57.301 58.200 -0.178 0.000 0.981 241 S CB -0.840 62.312 63.200 -0.079 0.000 0.919 241 S HN 0.809 nan 8.310 nan 0.000 0.514 242 Y N 0.762 121.057 120.300 -0.010 0.000 2.300 242 Y HA 0.768 5.320 4.550 0.004 0.000 0.328 242 Y C -3.089 172.847 175.900 0.059 0.000 1.270 242 Y CA -3.582 54.518 58.100 0.000 0.000 1.352 242 Y CB -1.007 37.444 38.460 -0.016 0.000 1.286 242 Y HN -0.107 nan 8.280 nan 0.000 0.536 243 P HA 0.241 nan 4.420 nan 0.000 0.271 243 P C -1.379 176.295 177.300 0.622 0.000 1.218 243 P CA -0.338 62.978 63.100 0.359 0.000 0.780 243 P CB 0.651 32.501 31.700 0.249 0.000 0.901 244 K N 1.835 122.549 120.400 0.524 0.000 2.422 244 K HA 0.675 4.997 4.320 0.004 0.000 0.251 244 K C -1.367 175.387 176.600 0.257 0.000 0.933 244 K CA -0.827 55.754 56.287 0.490 0.000 0.798 244 K CB 1.857 34.578 32.500 0.368 0.000 1.238 244 K HN 0.190 nan 8.250 nan 0.000 0.428 245 L N 3.465 124.673 121.223 -0.025 0.000 2.406 245 L HA 0.441 4.783 4.340 0.004 0.000 0.270 245 L C -1.896 174.701 176.870 -0.455 0.000 0.982 245 L CA -0.828 53.704 54.840 -0.512 0.000 0.843 245 L CB 1.392 42.639 42.059 -1.354 0.000 1.225 245 L HN 0.571 nan 8.230 nan 0.000 0.412 246 L N 5.211 126.116 121.223 -0.530 0.000 2.295 246 L HA 0.646 4.989 4.340 0.004 0.000 0.285 246 L C -1.239 175.273 176.870 -0.597 0.000 1.035 246 L CA 0.211 54.646 54.840 -0.675 0.000 0.806 246 L CB 0.933 42.648 42.059 -0.574 0.000 1.214 246 L HN 0.420 nan 8.230 nan 0.000 0.426 247 F N 2.685 122.464 119.950 -0.284 0.000 2.458 247 F HA 0.659 5.188 4.527 0.004 0.000 0.330 247 F C 0.635 176.333 175.800 -0.171 0.000 1.082 247 F CA -0.422 57.464 58.000 -0.190 0.000 0.995 247 F CB 2.123 41.036 39.000 -0.144 0.000 1.170 247 F HN 0.441 nan 8.300 nan 0.000 0.478 248 T N 1.087 115.660 114.554 0.032 0.000 2.893 248 T HA 0.702 5.055 4.350 0.004 0.000 0.293 248 T C -0.209 174.457 174.700 -0.056 0.000 1.027 248 T CA -0.538 61.546 62.100 -0.027 0.000 0.988 248 T CB 1.215 70.055 68.868 -0.047 0.000 1.043 248 T HN 0.842 nan 8.240 nan 0.000 0.461 249 G N 1.642 110.402 108.800 -0.067 0.000 2.521 249 G HA2 0.625 4.588 3.960 0.004 0.000 0.323 249 G HA3 0.625 4.588 3.960 0.004 0.000 0.323 249 G C -1.028 173.843 174.900 -0.048 0.000 1.211 249 G CA -0.405 44.654 45.100 -0.069 0.000 0.979 249 G HN 0.615 nan 8.290 nan 0.000 0.490 250 E N 0.464 120.647 120.200 -0.028 0.000 2.182 250 E HA 0.236 4.588 4.350 0.004 0.000 0.258 250 E C -1.858 174.730 176.600 -0.020 0.000 0.879 250 E CA -1.621 54.766 56.400 -0.023 0.000 0.754 250 E CB 2.943 32.636 29.700 -0.013 0.000 1.162 250 E HN 0.240 nan 8.360 nan 0.000 0.419 251 P HA 0.096 nan 4.420 nan 0.000 0.255 251 P C 0.685 177.939 177.300 -0.077 0.000 1.248 251 P CA 0.451 63.520 63.100 -0.052 0.000 0.807 251 P CB 0.686 32.355 31.700 -0.052 0.000 1.150 252 G N 0.232 108.984 108.800 -0.080 0.000 2.645 252 G HA2 -0.038 3.925 3.960 0.004 0.000 0.239 252 G HA3 -0.038 3.925 3.960 0.004 0.000 0.239 252 G C 0.376 175.172 174.900 -0.174 0.000 1.331 252 G CA 0.031 45.061 45.100 -0.116 0.000 0.890 252 G HN 0.501 nan 8.290 nan 0.000 0.572 253 A N -2.670 119.978 122.820 -0.287 0.000 1.702 253 A HA 0.646 4.968 4.320 0.004 0.000 0.151 253 A C 2.100 179.122 177.584 -0.936 0.000 1.611 253 A CA 0.960 52.661 52.037 -0.559 0.000 1.414 253 A CB -0.378 18.356 19.000 -0.444 0.000 1.183 253 A HN 1.147 nan 8.150 nan 0.000 0.917 254 L N 0.703 121.453 121.223 -0.788 0.000 2.313 254 L HA 0.110 4.453 4.340 0.004 0.000 0.214 254 L C -0.318 176.207 176.870 -0.575 0.000 1.119 254 L CA 0.755 55.131 54.840 -0.774 0.000 0.809 254 L CB 0.234 41.928 42.059 -0.609 0.000 0.933 254 L HN 0.178 nan 8.230 nan 0.000 0.449 255 V N 0.091 119.756 119.914 -0.416 0.000 2.409 255 V HA 0.192 4.314 4.120 0.004 0.000 0.290 255 V C 0.176 176.206 176.094 -0.107 0.000 1.017 255 V CA -0.728 61.431 62.300 -0.235 0.000 0.841 255 V CB 1.504 33.156 31.823 -0.284 0.000 1.003 255 V HN 0.236 nan 8.190 nan 0.000 0.426 256 S N 5.721 121.416 115.700 -0.007 0.000 2.592 256 S HA 0.397 4.869 4.470 0.004 0.000 0.271 256 S C -1.551 173.079 174.600 0.050 0.000 1.326 256 S CA -1.038 57.160 58.200 -0.003 0.000 1.024 256 S CB 1.365 64.555 63.200 -0.018 0.000 0.921 256 S HN 0.480 nan 8.310 nan 0.000 0.527 257 P HA -0.175 nan 4.420 nan 0.000 0.216 257 P C 1.571 178.889 177.300 0.031 0.000 1.150 257 P CA 1.405 64.508 63.100 0.006 0.000 0.837 257 P CB -0.084 31.610 31.700 -0.010 0.000 0.786 258 E N -0.620 119.615 120.200 0.059 0.000 2.072 258 E HA -0.186 4.166 4.350 0.004 0.000 0.190 258 E C 2.047 178.733 176.600 0.143 0.000 0.982 258 E CA 0.959 57.407 56.400 0.080 0.000 0.803 258 E CB -1.470 28.277 29.700 0.079 0.000 0.755 258 E HN 0.196 nan 8.360 nan 0.000 0.453 259 F N 2.739 122.734 119.950 0.075 0.000 2.134 259 F HA -0.020 4.509 4.527 0.004 0.000 0.299 259 F C 2.480 178.352 175.800 0.119 0.000 1.097 259 F CA 1.512 59.578 58.000 0.109 0.000 1.264 259 F CB -0.551 38.515 39.000 0.110 0.000 1.001 259 F HN 0.098 nan 8.300 nan 0.000 0.479 260 A N -0.059 122.722 122.820 -0.065 0.000 1.940 260 A HA -0.255 4.067 4.320 0.004 0.000 0.219 260 A C 2.092 179.624 177.584 -0.087 0.000 1.176 260 A CA 1.937 53.911 52.037 -0.105 0.000 0.631 260 A CB -0.968 18.011 19.000 -0.034 0.000 0.814 260 A HN 0.495 nan 8.150 nan 0.000 0.446 261 E N 0.262 120.427 120.200 -0.059 0.000 2.077 261 E HA -0.160 4.193 4.350 0.004 0.000 0.193 261 E C 2.144 178.707 176.600 -0.062 0.000 0.989 261 E CA 1.576 57.947 56.400 -0.048 0.000 0.800 261 E CB -0.301 29.385 29.700 -0.023 0.000 0.746 261 E HN 0.592 nan 8.360 nan 0.000 0.452 262 R N -0.940 119.516 120.500 -0.073 0.000 2.081 262 R HA -0.096 4.246 4.340 0.004 0.000 0.235 262 R C 2.378 178.604 176.300 -0.124 0.000 1.131 262 R CA 1.378 57.434 56.100 -0.072 0.000 0.960 262 R CB -0.570 29.722 30.300 -0.013 0.000 0.856 262 R HN 0.261 nan 8.270 nan 0.000 0.436 263 F N 1.449 121.152 119.950 -0.411 0.000 2.113 263 F HA -0.141 4.388 4.527 0.004 0.000 0.297 263 F C 2.364 178.061 175.800 -0.173 0.000 1.103 263 F CA 1.370 59.153 58.000 -0.362 0.000 1.248 263 F CB -0.383 38.296 39.000 -0.535 0.000 0.999 263 F HN -0.016 nan 8.300 nan 0.000 0.475 264 A N 0.436 123.239 122.820 -0.028 0.000 1.883 264 A HA -0.163 4.159 4.320 0.004 0.000 0.217 264 A C 2.361 179.863 177.584 -0.137 0.000 1.186 264 A CA 2.008 54.004 52.037 -0.068 0.000 0.624 264 A CB -1.639 17.338 19.000 -0.038 0.000 0.822 264 A HN 0.495 nan 8.150 nan 0.000 0.444 265 A N 0.061 122.808 122.820 -0.121 0.000 2.070 265 A HA -0.025 4.298 4.320 0.004 0.000 0.220 265 A C 2.340 179.835 177.584 -0.148 0.000 1.159 265 A CA 2.009 53.979 52.037 -0.111 0.000 0.656 265 A CB -0.798 18.156 19.000 -0.078 0.000 0.800 265 A HN 1.068 nan 8.150 nan 0.000 0.453 266 S N -1.101 114.465 115.700 -0.224 0.000 2.561 266 S HA 0.267 4.740 4.470 0.004 0.000 0.225 266 S C 0.589 175.008 174.600 -0.302 0.000 0.977 266 S CA -0.088 57.956 58.200 -0.260 0.000 0.926 266 S CB -0.479 62.528 63.200 -0.322 0.000 0.769 266 S HN 0.374 nan 8.310 nan 0.000 0.533 267 L N 1.397 122.432 121.223 -0.314 0.000 2.335 267 L HA 0.551 4.893 4.340 0.004 0.000 0.268 267 L C 0.420 177.183 176.870 -0.179 0.000 1.016 267 L CA -0.942 53.731 54.840 -0.279 0.000 0.805 267 L CB 1.674 43.554 42.059 -0.299 0.000 1.311 267 L HN 0.157 nan 8.230 nan 0.000 0.456 268 T N -2.391 112.065 114.554 -0.164 0.000 2.902 268 T HA 0.449 4.801 4.350 0.004 0.000 0.283 268 T C 0.264 174.911 174.700 -0.088 0.000 1.009 268 T CA -0.614 61.416 62.100 -0.115 0.000 1.051 268 T CB 1.243 70.043 68.868 -0.112 0.000 0.999 268 T HN 0.629 nan 8.240 nan 0.000 0.474 269 R N -1.354 119.121 120.500 -0.042 0.000 3.525 269 R HA -0.144 4.198 4.340 0.004 0.000 0.276 269 R C -0.335 176.000 176.300 0.058 0.000 1.116 269 R CA 0.529 56.636 56.100 0.012 0.000 0.745 269 R CB -2.595 27.715 30.300 0.018 0.000 1.185 269 R HN 0.746 nan 8.270 nan 0.000 0.454 270 C N 0.900 120.214 119.300 0.024 0.000 2.264 270 C HA 0.780 5.243 4.460 0.004 0.000 0.324 270 C C 0.909 175.901 174.990 0.004 0.000 1.267 270 C CA -0.065 58.982 59.018 0.049 0.000 1.618 270 C CB 0.002 27.765 27.740 0.037 0.000 2.278 270 C HN 0.549 nan 8.230 nan 0.000 0.499 271 A N 5.088 127.900 122.820 -0.013 0.000 2.279 271 A HA 0.793 5.116 4.320 0.004 0.000 0.303 271 A C -0.952 176.527 177.584 -0.176 0.000 1.108 271 A CA -0.509 51.479 52.037 -0.081 0.000 0.830 271 A CB 0.777 19.729 19.000 -0.080 0.000 1.106 271 A HN 1.020 nan 8.150 nan 0.000 0.493 272 L N 2.201 123.317 121.223 -0.178 0.000 2.406 272 L HA 0.559 4.902 4.340 0.004 0.000 0.272 272 L C -1.401 175.333 176.870 -0.227 0.000 0.980 272 L CA -0.336 54.374 54.840 -0.217 0.000 0.831 272 L CB 1.455 43.434 42.059 -0.133 0.000 1.253 272 L HN 0.505 nan 8.230 nan 0.000 0.406 273 I N 4.924 125.294 120.570 -0.333 0.000 2.354 273 I HA 0.433 4.605 4.170 0.004 0.000 0.292 273 I C 0.230 176.281 176.117 -0.111 0.000 0.989 273 I CA -0.437 60.713 61.300 -0.250 0.000 1.188 273 I CB 1.424 39.178 38.000 -0.409 0.000 1.342 273 I HN 0.585 nan 8.210 nan 0.000 0.457 274 R N 5.838 126.299 120.500 -0.065 0.000 2.202 274 R HA 0.412 4.755 4.340 0.004 0.000 0.334 274 R C 0.776 177.041 176.300 -0.059 0.000 1.036 274 R CA -0.387 55.681 56.100 -0.053 0.000 0.878 274 R CB 1.472 31.744 30.300 -0.047 0.000 1.067 274 R HN 0.590 nan 8.270 nan 0.000 0.457 275 L N 1.941 123.088 121.223 -0.128 0.000 2.416 275 L HA 0.200 4.542 4.340 0.004 0.000 0.216 275 L C 1.214 177.898 176.870 -0.309 0.000 1.098 275 L CA 0.588 55.234 54.840 -0.324 0.000 0.840 275 L CB -0.109 41.534 42.059 -0.694 0.000 0.981 275 L HN 1.014 nan 8.230 nan 0.000 0.462 276 G N 0.111 108.820 108.800 -0.152 0.000 2.482 276 G HA2 -0.161 3.801 3.960 0.004 0.000 0.214 276 G HA3 -0.161 3.801 3.960 0.004 0.000 0.214 276 G C -0.155 174.770 174.900 0.041 0.000 1.271 276 G CA -0.485 44.601 45.100 -0.023 0.000 0.944 276 G HN 0.359 nan 8.290 nan 0.000 0.568 277 A N 0.186 123.079 122.820 0.121 0.000 2.537 277 A HA 0.644 4.966 4.320 0.004 0.000 0.260 277 A C 1.089 178.804 177.584 0.218 0.000 1.082 277 A CA 1.878 53.983 52.037 0.113 0.000 0.765 277 A CB -0.530 18.514 19.000 0.073 0.000 1.019 277 A HN 2.582 nan 8.150 nan 0.000 0.507 278 G N 1.057 109.933 108.800 0.127 0.000 2.579 278 G HA2 0.507 4.470 3.960 0.004 0.000 0.292 278 G HA3 0.507 4.470 3.960 0.004 0.000 0.292 278 G C -0.527 174.389 174.900 0.027 0.000 1.484 278 G CA -0.624 44.556 45.100 0.133 0.000 0.813 278 G HN 0.593 nan 8.290 nan 0.000 0.515 279 L N -1.062 120.171 121.223 0.016 0.000 2.679 279 L HA 0.473 4.815 4.340 0.004 0.000 0.217 279 L C 1.776 178.625 176.870 -0.035 0.000 1.659 279 L CA -0.443 54.387 54.840 -0.017 0.000 2.908 279 L CB 0.018 42.081 42.059 0.007 0.000 2.698 279 L HN 0.671 nan 8.230 nan 0.000 0.828 280 H N -1.123 117.845 119.070 -0.170 0.000 2.418 280 H HA 0.103 4.662 4.556 0.004 0.000 0.300 280 H C 0.065 175.132 175.328 -0.434 0.000 1.041 280 H CA 0.810 56.633 56.048 -0.375 0.000 1.364 280 H CB 0.221 29.662 29.762 -0.536 0.000 1.439 280 H HN 0.240 nan 8.280 nan 0.000 0.540 281 Y N 1.683 121.922 120.300 -0.100 0.000 2.767 281 Y HA 0.166 4.718 4.550 0.003 0.000 0.354 281 Y C 1.067 176.886 175.900 -0.134 0.000 1.292 281 Y CA -0.262 57.733 58.100 -0.176 0.000 1.749 281 Y CB -0.241 38.155 38.460 -0.107 0.000 1.841 281 Y HN 0.176 nan 8.280 nan 0.000 0.454 282 L N -0.227 120.950 121.223 -0.076 0.000 2.131 282 L HA -0.274 4.068 4.340 0.004 0.000 0.210 282 L C 1.874 178.754 176.870 0.017 0.000 1.092 282 L CA 1.215 56.068 54.840 0.021 0.000 0.759 282 L CB -0.234 41.821 42.059 -0.007 0.000 0.903 282 L HN 0.449 nan 8.230 nan 0.000 0.435 283 Q N -0.159 119.596 119.800 -0.076 0.000 2.152 283 Q HA -0.218 4.125 4.340 0.004 0.000 0.206 283 Q C 2.090 178.043 176.000 -0.078 0.000 0.985 283 Q CA 1.406 57.146 55.803 -0.104 0.000 0.863 283 Q CB -0.158 28.422 28.738 -0.263 0.000 0.904 283 Q HN 0.393 nan 8.270 nan 0.000 0.422 284 E N 0.265 120.428 120.200 -0.062 0.000 2.216 284 E HA -0.107 4.245 4.350 0.004 0.000 0.192 284 E C 0.873 177.408 176.600 -0.108 0.000 0.988 284 E CA 0.755 57.116 56.400 -0.065 0.000 0.834 284 E CB 0.100 29.785 29.700 -0.025 0.000 0.772 284 E HN 0.452 nan 8.360 nan 0.000 0.479 285 D N -0.476 119.820 120.400 -0.173 0.000 2.346 285 D HA -0.016 4.626 4.640 0.004 0.000 0.206 285 D C 0.617 176.519 176.300 -0.664 0.000 1.001 285 D CA 0.605 54.358 54.000 -0.413 0.000 0.871 285 D CB 0.344 40.833 40.800 -0.517 0.000 0.943 285 D HN 0.259 nan 8.370 nan 0.000 0.518 286 H N -0.796 118.247 119.070 -0.045 0.000 2.885 286 H HA 0.379 4.937 4.556 0.004 0.000 0.237 286 H C 1.261 176.553 175.328 -0.061 0.000 1.229 286 H CA -0.197 55.821 56.048 -0.050 0.000 0.947 286 H CB 0.629 30.350 29.762 -0.067 0.000 2.223 286 H HN -0.031 nan 8.280 nan 0.000 0.628 287 A N 0.852 123.679 122.820 0.012 0.000 1.883 287 A HA -0.197 4.125 4.320 0.004 0.000 0.217 287 A C 1.916 179.519 177.584 0.033 0.000 1.186 287 A CA 1.971 54.016 52.037 0.013 0.000 0.624 287 A CB -0.034 18.961 19.000 -0.009 0.000 0.822 287 A HN 0.192 nan 8.150 nan 0.000 0.444 288 D N -0.040 120.381 120.400 0.035 0.000 2.117 288 D HA -0.038 4.604 4.640 0.004 0.000 0.197 288 D C 2.262 178.600 176.300 0.063 0.000 0.987 288 D CA 1.562 55.590 54.000 0.047 0.000 0.829 288 D CB -0.550 40.275 40.800 0.041 0.000 0.961 288 D HN 0.432 nan 8.370 nan 0.000 0.460 289 A N 0.807 123.673 122.820 0.077 0.000 1.902 289 A HA -0.137 4.185 4.320 0.004 0.000 0.217 289 A C 2.398 180.027 177.584 0.074 0.000 1.181 289 A CA 0.931 53.022 52.037 0.089 0.000 0.623 289 A CB -0.738 18.325 19.000 0.106 0.000 0.818 289 A HN 0.179 nan 8.150 nan 0.000 0.443 290 I N -0.381 120.168 120.570 -0.036 0.000 2.179 290 I HA -0.210 3.963 4.170 0.004 0.000 0.242 290 I C 2.734 178.867 176.117 0.026 0.000 1.088 290 I CA 1.222 62.388 61.300 -0.222 0.000 1.357 290 I CB -0.665 37.119 38.000 -0.360 0.000 1.051 290 I HN 0.401 nan 8.210 nan 0.000 0.409 291 G N 0.634 109.479 108.800 0.075 0.000 2.421 291 G HA2 -0.204 3.758 3.960 0.004 0.000 0.216 291 G HA3 -0.204 3.758 3.960 0.004 0.000 0.216 291 G C 1.778 176.758 174.900 0.133 0.000 1.171 291 G CA 0.367 45.542 45.100 0.125 0.000 0.775 291 G HN 0.143 nan 8.290 nan 0.000 0.543 292 R N 0.830 121.399 120.500 0.114 0.000 2.075 292 R HA 0.029 4.372 4.340 0.004 0.000 0.232 292 R C 2.940 179.327 176.300 0.144 0.000 1.126 292 R CA 1.190 57.358 56.100 0.113 0.000 0.963 292 R CB -1.143 29.213 30.300 0.093 0.000 0.858 292 R HN 0.342 nan 8.270 nan 0.000 0.435 293 S N 0.648 116.459 115.700 0.185 0.000 2.348 293 S HA -0.089 4.383 4.470 0.004 0.000 0.221 293 S C 2.202 176.948 174.600 0.243 0.000 1.033 293 S CA 1.364 59.698 58.200 0.223 0.000 1.010 293 S CB -0.295 63.130 63.200 0.376 0.000 0.891 293 S HN 0.035 nan 8.310 nan 0.000 0.442 294 V N 2.082 122.164 119.914 0.279 0.000 2.295 294 V HA -0.222 3.901 4.120 0.004 0.000 0.246 294 V C 2.647 178.906 176.094 0.275 0.000 1.049 294 V CA 1.754 64.230 62.300 0.294 0.000 1.024 294 V CB -1.230 30.748 31.823 0.259 0.000 0.648 294 V HN 0.541 nan 8.190 nan 0.000 0.447 295 A N 0.437 123.372 122.820 0.192 0.000 1.877 295 A HA -0.119 4.204 4.320 0.004 0.000 0.216 295 A C 2.444 180.096 177.584 0.114 0.000 1.186 295 A CA 2.052 54.166 52.037 0.128 0.000 0.620 295 A CB -1.337 17.728 19.000 0.108 0.000 0.822 295 A HN 0.531 nan 8.150 nan 0.000 0.443 296 G N -1.555 107.330 108.800 0.141 0.000 2.446 296 G HA2 -0.315 3.647 3.960 0.004 0.000 0.217 296 G HA3 -0.315 3.647 3.960 0.004 0.000 0.217 296 G C 1.414 176.410 174.900 0.160 0.000 1.168 296 G CA 1.196 46.372 45.100 0.128 0.000 0.771 296 G HN 0.714 nan 8.290 nan 0.000 0.551 297 W N 1.241 122.534 121.300 -0.013 0.000 2.355 297 W HA -0.009 4.653 4.660 0.004 0.000 0.309 297 W C 2.366 178.836 176.519 -0.082 0.000 1.206 297 W CA 1.438 58.766 57.345 -0.029 0.000 1.284 297 W CB -0.277 29.175 29.460 -0.014 0.000 1.145 297 W HN 0.189 nan 8.180 nan 0.000 0.502 298 I N 0.847 121.348 120.570 -0.116 0.000 2.179 298 I HA -0.326 3.847 4.170 0.004 0.000 0.242 298 I C 2.659 178.627 176.117 -0.247 0.000 1.088 298 I CA 1.583 62.593 61.300 -0.483 0.000 1.357 298 I CB -1.137 36.557 38.000 -0.510 0.000 1.051 298 I HN 0.107 nan 8.210 nan 0.000 0.409 299 A N 0.921 123.679 122.820 -0.103 0.000 1.908 299 A HA -0.180 4.142 4.320 0.004 0.000 0.218 299 A C 2.427 179.980 177.584 -0.052 0.000 1.181 299 A CA 2.133 54.140 52.037 -0.050 0.000 0.627 299 A CB -1.483 17.514 19.000 -0.005 0.000 0.818 299 A HN 0.483 nan 8.150 nan 0.000 0.445 300 G N -0.133 108.636 108.800 -0.053 0.000 2.404 300 G HA2 -0.151 3.811 3.960 0.004 0.000 0.215 300 G HA3 -0.151 3.811 3.960 0.004 0.000 0.215 300 G C 1.539 176.388 174.900 -0.084 0.000 1.174 300 G CA 1.057 46.130 45.100 -0.046 0.000 0.780 300 G HN 0.477 nan 8.290 nan 0.000 0.537 301 I N 0.633 121.101 120.570 -0.170 0.000 2.163 301 I HA -0.138 4.034 4.170 0.004 0.000 0.243 301 I C 2.693 178.764 176.117 -0.076 0.000 1.085 301 I CA 1.103 62.307 61.300 -0.161 0.000 1.347 301 I CB -0.131 37.705 38.000 -0.272 0.000 1.044 301 I HN 0.104 nan 8.210 nan 0.000 0.408 302 E N 0.861 121.025 120.200 -0.061 0.000 2.204 302 E HA -0.134 4.218 4.350 0.004 0.000 0.194 302 E C 2.298 178.883 176.600 -0.024 0.000 0.989 302 E CA 1.189 57.576 56.400 -0.020 0.000 0.824 302 E CB -0.170 29.526 29.700 -0.007 0.000 0.756 302 E HN 0.505 nan 8.360 nan 0.000 0.477 303 A N 0.655 123.457 122.820 -0.030 0.000 1.969 303 A HA -0.082 4.241 4.320 0.004 0.000 0.218 303 A C 2.245 179.817 177.584 -0.020 0.000 1.169 303 A CA 1.202 53.227 52.037 -0.020 0.000 0.635 303 A CB 0.054 19.044 19.000 -0.017 0.000 0.810 303 A HN 0.135 nan 8.150 nan 0.000 0.445 304 V N 0.142 120.040 119.914 -0.026 0.000 3.477 304 V HA 0.077 4.199 4.120 0.004 0.000 0.297 304 V C 1.116 177.194 176.094 -0.027 0.000 1.433 304 V CA 0.314 62.600 62.300 -0.023 0.000 1.052 304 V CB -0.554 31.257 31.823 -0.021 0.000 0.895 304 V HN 0.706 nan 8.190 nan 0.000 0.438 305 R N 0.000 120.481 120.500 -0.032 0.000 2.786 305 R HA 0.000 4.342 4.340 0.004 0.000 0.208 305 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 305 R CB 0.000 30.271 30.300 -0.049 0.000 0.687 305 R HN 0.000 nan 8.270 nan 0.000 0.535