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 1bsl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFGLFFLNF MNSKRSSDQV IEEMLDTAHY VDQLKFDTLA VYENHFSNNG DATA SEQUENCE VVGAPLTVAG FLLGMTKNAK VASLNHVITT HHPVRVAEEA CLLDQMSEGR DATA SEQUENCE FAFGFSDCEK SADMRFFNRP TDSQFQLFSE CHKIINDAFT TGYCHPNNDF DATA SEQUENCE YSFPKISVNP HAFTEGGPAQ FVNATSKEVV EWAAKLGLPL VFRWDDSNAQ DATA SEQUENCE RKEYAGLYHE VAQAHGVDVS QVRHKLTLLV NQNVDGEAAR AEARVYLEEF DATA SEQUENCE VRESYSNTDF EQKMGELLSE NAIGTYEEST QAARVAIECC GAADLLMSFE DATA SEQUENCE SMEDKAQQRA VIDVVNANIV KYH 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 0.000 176.136 176.300 -0.274 0.000 1.140 1 M CA 0.000 55.199 55.300 -0.169 0.000 0.988 1 M CB 0.000 32.413 32.600 -0.312 0.000 1.302 2 K N 3.477 123.675 120.400 -0.338 0.000 2.118 2 K HA 0.700 5.021 4.320 0.001 0.000 0.267 2 K C -1.549 174.725 176.600 -0.543 0.000 0.991 2 K CA -0.342 55.797 56.287 -0.247 0.000 0.916 2 K CB 1.223 33.670 32.500 -0.089 0.000 1.041 2 K HN 0.454 nan 8.250 nan 0.000 0.455 3 F N 0.194 120.162 119.950 0.030 0.000 2.518 3 F HA 0.463 4.991 4.527 0.001 0.000 0.323 3 F C 0.579 176.540 175.800 0.268 0.000 1.129 3 F CA -0.597 57.474 58.000 0.118 0.000 0.920 3 F CB 2.283 41.347 39.000 0.107 0.000 1.160 3 F HN 0.650 nan 8.300 nan 0.000 0.440 4 G N 2.107 111.147 108.800 0.399 0.000 2.818 4 G HA2 0.774 4.734 3.960 0.001 0.000 0.286 4 G HA3 0.774 4.734 3.960 0.001 0.000 0.286 4 G C -2.084 172.990 174.900 0.290 0.000 1.364 4 G CA -0.815 44.501 45.100 0.361 0.000 0.938 4 G HN 0.368 nan 8.290 nan 0.000 0.490 5 L N -0.326 120.994 121.223 0.163 0.000 2.333 5 L HA 0.805 5.145 4.340 0.001 0.000 0.269 5 L C -0.711 176.109 176.870 -0.082 0.000 1.010 5 L CA -0.738 54.074 54.840 -0.046 0.000 0.818 5 L CB 1.886 43.828 42.059 -0.194 0.000 1.306 5 L HN 0.609 nan 8.230 nan 0.000 0.430 6 F N 0.162 119.785 119.950 -0.545 0.000 2.588 6 F HA 0.806 5.334 4.527 0.001 0.000 0.310 6 F C -1.637 173.570 175.800 -0.989 0.000 1.082 6 F CA -1.393 56.291 58.000 -0.527 0.000 0.929 6 F CB 1.215 40.108 39.000 -0.178 0.000 1.254 6 F HN 0.126 nan 8.300 nan 0.000 0.455 7 F N 3.529 123.512 119.950 0.055 0.000 2.493 7 F HA 0.536 5.065 4.527 0.003 0.000 0.329 7 F C 0.427 176.262 175.800 0.058 0.000 1.126 7 F CA -0.749 57.219 58.000 -0.053 0.000 0.937 7 F CB 1.935 40.955 39.000 0.033 0.000 1.146 7 F HN 0.517 nan 8.300 nan 0.000 0.442 8 L N 1.431 122.622 121.223 -0.054 0.000 2.221 8 L HA 0.115 4.455 4.340 0.001 0.000 0.202 8 L C 0.209 177.204 176.870 0.209 0.000 1.074 8 L CA 0.326 55.090 54.840 -0.125 0.000 0.795 8 L CB -0.334 41.209 42.059 -0.860 0.000 0.960 8 L HN 0.733 nan 8.230 nan 0.000 0.458 9 N N -0.319 118.482 118.700 0.168 0.000 2.708 9 N HA -0.202 4.539 4.740 0.001 0.000 0.255 9 N C -0.889 174.852 175.510 0.385 0.000 1.046 9 N CA 0.010 53.213 53.050 0.254 0.000 0.715 9 N CB -0.992 37.627 38.487 0.221 0.000 0.895 9 N HN 0.027 nan 8.380 nan 0.000 0.545 10 F N 1.506 121.495 119.950 0.065 0.000 2.438 10 F HA 0.351 4.878 4.527 0.001 0.000 0.356 10 F C 1.206 177.003 175.800 -0.005 0.000 1.099 10 F CA -0.966 57.013 58.000 -0.034 0.000 1.185 10 F CB 0.359 39.151 39.000 -0.347 0.000 1.115 10 F HN 0.114 nan 8.300 nan 0.000 0.526 11 M N 2.925 122.599 119.600 0.124 0.000 2.753 11 M HA 0.710 5.191 4.480 0.001 0.000 0.299 11 M C -0.835 175.480 176.300 0.026 0.000 1.219 11 M CA -0.734 54.614 55.300 0.079 0.000 0.900 11 M CB 2.308 34.944 32.600 0.059 0.000 1.628 11 M HN 0.516 nan 8.290 nan 0.000 0.502 12 N N -1.445 117.276 118.700 0.036 0.000 3.020 12 N HA 0.300 5.040 4.740 0.001 0.000 0.248 12 N C -0.211 175.315 175.510 0.027 0.000 1.480 12 N CA -0.292 52.772 53.050 0.023 0.000 0.874 12 N CB 0.493 38.998 38.487 0.031 0.000 1.433 12 N HN 0.775 nan 8.380 nan 0.000 0.530 13 S N -0.344 115.369 115.700 0.022 0.000 2.407 13 S HA -0.200 4.271 4.470 0.001 0.000 0.235 13 S C 1.093 175.709 174.600 0.026 0.000 1.036 13 S CA 0.915 59.129 58.200 0.022 0.000 1.013 13 S CB -0.367 62.845 63.200 0.019 0.000 0.820 13 S HN 0.605 nan 8.310 nan 0.000 0.476 14 K N 0.959 121.379 120.400 0.033 0.000 2.202 14 K HA 0.142 4.463 4.320 0.001 0.000 0.201 14 K C 1.212 177.836 176.600 0.039 0.000 1.051 14 K CA 0.343 56.651 56.287 0.035 0.000 0.977 14 K CB 0.013 32.537 32.500 0.039 0.000 0.792 14 K HN 0.461 nan 8.250 nan 0.000 0.469 15 R N 2.656 123.185 120.500 0.049 0.000 2.332 15 R HA 0.139 4.480 4.340 0.001 0.000 0.306 15 R C -0.353 175.978 176.300 0.053 0.000 1.117 15 R CA -0.056 56.078 56.100 0.056 0.000 1.108 15 R CB 0.688 31.034 30.300 0.077 0.000 1.126 15 R HN 0.024 nan 8.270 nan 0.000 0.548 16 S N 2.234 117.958 115.700 0.040 0.000 2.580 16 S HA -0.047 4.424 4.470 0.001 0.000 0.266 16 S C 1.396 176.018 174.600 0.037 0.000 1.354 16 S CA 0.091 58.311 58.200 0.033 0.000 1.008 16 S CB 1.384 64.598 63.200 0.024 0.000 0.898 16 S HN 0.718 nan 8.310 nan 0.000 0.555 17 S N 1.025 116.744 115.700 0.031 0.000 2.383 17 S HA -0.198 4.272 4.470 0.001 0.000 0.229 17 S C 1.011 175.620 174.600 0.014 0.000 1.030 17 S CA 1.568 59.785 58.200 0.029 0.000 1.002 17 S CB -1.067 62.145 63.200 0.021 0.000 0.829 17 S HN 0.829 nan 8.310 nan 0.000 0.467 18 D N 1.610 122.015 120.400 0.007 0.000 2.097 18 D HA -0.066 4.575 4.640 0.001 0.000 0.195 18 D C 2.316 178.613 176.300 -0.004 0.000 0.989 18 D CA 1.370 55.366 54.000 -0.006 0.000 0.827 18 D CB -0.353 40.446 40.800 -0.002 0.000 0.966 18 D HN 0.509 nan 8.370 nan 0.000 0.456 19 Q N 0.100 119.906 119.800 0.010 0.000 2.030 19 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 19 Q C 2.461 178.471 176.000 0.017 0.000 0.986 19 Q CA 1.787 57.598 55.803 0.014 0.000 0.843 19 Q CB -0.167 28.587 28.738 0.026 0.000 0.904 19 Q HN 0.398 nan 8.270 nan 0.000 0.420 20 V N -1.747 118.187 119.914 0.034 0.000 2.515 20 V HA -0.192 3.929 4.120 0.001 0.000 0.250 20 V C 1.910 178.016 176.094 0.020 0.000 1.058 20 V CA 1.424 63.754 62.300 0.050 0.000 1.064 20 V CB -0.626 31.256 31.823 0.098 0.000 0.675 20 V HN 0.289 nan 8.190 nan 0.000 0.461 21 I N 0.567 121.131 120.570 -0.010 0.000 2.202 21 I HA -0.188 3.983 4.170 0.001 0.000 0.242 21 I C 2.772 178.840 176.117 -0.081 0.000 1.091 21 I CA 2.195 63.458 61.300 -0.061 0.000 1.368 21 I CB -0.421 37.528 38.000 -0.085 0.000 1.058 21 I HN 0.424 nan 8.210 nan 0.000 0.410 22 E N 1.352 121.520 120.200 -0.053 0.000 2.038 22 E HA -0.275 4.076 4.350 0.001 0.000 0.195 22 E C 2.012 178.593 176.600 -0.032 0.000 1.000 22 E CA 1.724 58.098 56.400 -0.043 0.000 0.803 22 E CB 0.040 29.726 29.700 -0.023 0.000 0.750 22 E HN 0.479 nan 8.360 nan 0.000 0.448 23 E N 0.284 120.473 120.200 -0.019 0.000 2.118 23 E HA -0.234 4.116 4.350 0.001 0.000 0.195 23 E C 2.121 178.710 176.600 -0.019 0.000 0.992 23 E CA 1.347 57.742 56.400 -0.008 0.000 0.804 23 E CB -0.243 29.463 29.700 0.010 0.000 0.741 23 E HN 0.403 nan 8.360 nan 0.000 0.458 24 M N 0.960 120.518 119.600 -0.069 0.000 2.086 24 M HA -0.188 4.292 4.480 0.001 0.000 0.261 24 M C 2.087 178.241 176.300 -0.243 0.000 1.067 24 M CA 1.531 56.681 55.300 -0.249 0.000 1.116 24 M CB -0.041 32.312 32.600 -0.412 0.000 1.348 24 M HN 0.101 nan 8.290 nan 0.000 0.407 25 L N 0.252 121.391 121.223 -0.141 0.000 1.990 25 L HA -0.300 4.041 4.340 0.001 0.000 0.213 25 L C 2.206 179.100 176.870 0.041 0.000 1.072 25 L CA 1.619 56.435 54.840 -0.040 0.000 0.755 25 L CB -1.309 40.743 42.059 -0.013 0.000 0.889 25 L HN 0.344 nan 8.230 nan 0.000 0.432 26 D N -0.432 119.990 120.400 0.038 0.000 2.104 26 D HA -0.150 4.491 4.640 0.001 0.000 0.194 26 D C 2.188 178.567 176.300 0.133 0.000 0.994 26 D CA 1.876 55.930 54.000 0.090 0.000 0.830 26 D CB -0.297 40.530 40.800 0.045 0.000 0.959 26 D HN 0.320 nan 8.370 nan 0.000 0.452 27 T N 0.861 115.460 114.554 0.075 0.000 2.684 27 T HA -0.143 4.208 4.350 0.001 0.000 0.267 27 T C 2.062 176.861 174.700 0.164 0.000 1.036 27 T CA 1.708 63.875 62.100 0.112 0.000 1.148 27 T CB -0.420 68.533 68.868 0.141 0.000 0.863 27 T HN 0.204 nan 8.240 nan 0.000 0.436 28 A N 1.290 124.170 122.820 0.099 0.000 1.908 28 A HA -0.229 4.092 4.320 0.001 0.000 0.218 28 A C 2.179 179.848 177.584 0.141 0.000 1.181 28 A CA 1.787 53.895 52.037 0.118 0.000 0.627 28 A CB -1.017 18.005 19.000 0.037 0.000 0.818 28 A HN 0.650 nan 8.150 nan 0.000 0.445 29 H N -2.600 116.524 119.070 0.090 0.000 2.270 29 H HA -0.205 4.353 4.556 0.003 0.000 0.299 29 H C 2.055 177.443 175.328 0.100 0.000 1.077 29 H CA 2.319 58.418 56.048 0.086 0.000 1.294 29 H CB -0.360 29.446 29.762 0.073 0.000 1.371 29 H HN 0.593 nan 8.280 nan 0.000 0.491 30 Y N 1.377 121.671 120.300 -0.010 0.000 2.181 30 Y HA -0.270 4.281 4.550 0.001 0.000 0.284 30 Y C 2.649 178.519 175.900 -0.049 0.000 1.179 30 Y CA 2.152 60.232 58.100 -0.034 0.000 1.179 30 Y CB -0.276 38.176 38.460 -0.013 0.000 0.973 30 Y HN 0.155 nan 8.280 nan 0.000 0.519 31 V N -2.286 117.692 119.914 0.106 0.000 2.951 31 V HA -0.058 4.063 4.120 0.001 0.000 0.255 31 V C 1.901 178.035 176.094 0.067 0.000 1.088 31 V CA 1.778 64.138 62.300 0.101 0.000 1.109 31 V CB -0.521 31.323 31.823 0.036 0.000 0.724 31 V HN 0.338 nan 8.190 nan 0.000 0.471 32 D N 1.085 121.453 120.400 -0.052 0.000 2.133 32 D HA -0.232 4.408 4.640 0.001 0.000 0.192 32 D C 2.024 178.283 176.300 -0.068 0.000 1.001 32 D CA 1.936 55.888 54.000 -0.080 0.000 0.844 32 D CB -0.128 40.528 40.800 -0.241 0.000 0.944 32 D HN 0.540 nan 8.370 nan 0.000 0.447 33 Q N -0.474 119.245 119.800 -0.135 0.000 2.415 33 Q HA 0.152 4.493 4.340 0.001 0.000 0.206 33 Q C 0.523 176.483 176.000 -0.067 0.000 0.946 33 Q CA 0.053 55.795 55.803 -0.102 0.000 0.951 33 Q CB 0.379 29.045 28.738 -0.120 0.000 1.026 33 Q HN 0.427 nan 8.270 nan 0.000 0.510 34 L N -0.453 120.763 121.223 -0.012 0.000 2.635 34 L HA 0.272 4.613 4.340 0.001 0.000 0.250 34 L C 1.508 178.374 176.870 -0.007 0.000 1.117 34 L CA -0.517 54.331 54.840 0.013 0.000 0.834 34 L CB 0.324 42.465 42.059 0.138 0.000 1.544 34 L HN -0.176 nan 8.230 nan 0.000 0.511 35 K N -0.394 119.919 120.400 -0.146 0.000 2.426 35 K HA 0.145 4.465 4.320 0.001 0.000 0.193 35 K C -0.075 176.437 176.600 -0.147 0.000 1.028 35 K CA -0.073 56.112 56.287 -0.169 0.000 1.047 35 K CB 0.029 32.407 32.500 -0.205 0.000 0.821 35 K HN 0.193 nan 8.250 nan 0.000 0.513 36 F N 1.512 121.513 119.950 0.085 0.000 2.602 36 F HA -0.110 4.418 4.527 0.001 0.000 0.385 36 F C 1.573 177.444 175.800 0.118 0.000 1.063 36 F CA 0.366 58.444 58.000 0.129 0.000 1.233 36 F CB 0.335 39.415 39.000 0.134 0.000 1.067 36 F HN 0.090 nan 8.300 nan 0.000 0.564 37 D N 1.026 121.597 120.400 0.285 0.000 2.271 37 D HA -0.028 4.612 4.640 0.001 0.000 0.206 37 D C 0.135 176.550 176.300 0.192 0.000 0.967 37 D CA 0.926 55.040 54.000 0.190 0.000 0.867 37 D CB 0.486 41.365 40.800 0.133 0.000 0.960 37 D HN 0.510 nan 8.370 nan 0.000 0.509 38 T N -0.055 114.638 114.554 0.232 0.000 2.894 38 T HA 0.457 4.807 4.350 0.001 0.000 0.309 38 T C -1.380 173.474 174.700 0.257 0.000 1.208 38 T CA -0.608 61.623 62.100 0.217 0.000 1.016 38 T CB 2.133 71.103 68.868 0.171 0.000 1.192 38 T HN -0.138 nan 8.240 nan 0.000 0.491 39 L N 2.498 123.894 121.223 0.288 0.000 2.318 39 L HA 0.771 5.112 4.340 0.001 0.000 0.277 39 L C -0.119 177.001 176.870 0.417 0.000 1.008 39 L CA -0.354 54.720 54.840 0.390 0.000 0.846 39 L CB 0.817 43.112 42.059 0.393 0.000 1.220 39 L HN 0.864 nan 8.230 nan 0.000 0.423 40 A N 3.987 127.064 122.820 0.428 0.000 2.324 40 A HA 0.851 5.172 4.320 0.001 0.000 0.330 40 A C -0.910 176.997 177.584 0.538 0.000 1.165 40 A CA -0.525 51.773 52.037 0.435 0.000 0.813 40 A CB 1.266 20.486 19.000 0.367 0.000 1.197 40 A HN 0.351 nan 8.150 nan 0.000 0.484 41 V N 2.675 122.874 119.914 0.474 0.000 2.409 41 V HA 0.234 4.354 4.120 0.001 0.000 0.291 41 V C -0.856 175.500 176.094 0.436 0.000 1.020 41 V CA -0.488 62.090 62.300 0.465 0.000 0.848 41 V CB 1.183 33.220 31.823 0.356 0.000 0.990 41 V HN 0.808 nan 8.190 nan 0.000 0.430 42 Y N 4.022 124.507 120.300 0.309 0.000 2.335 42 Y HA 0.393 4.944 4.550 0.001 0.000 0.331 42 Y C 0.405 176.429 175.900 0.207 0.000 1.094 42 Y CA -0.319 57.942 58.100 0.268 0.000 1.253 42 Y CB 0.883 39.523 38.460 0.300 0.000 1.203 42 Y HN 0.768 nan 8.280 nan 0.000 0.508 43 E N 4.915 124.907 120.200 -0.346 0.000 2.216 43 E HA 0.311 4.661 4.350 0.001 0.000 0.279 43 E C -1.445 174.767 176.600 -0.648 0.000 0.997 43 E CA -0.614 55.578 56.400 -0.347 0.000 0.817 43 E CB 0.787 30.431 29.700 -0.094 0.000 1.096 43 E HN 0.783 nan 8.360 nan 0.000 0.393 44 N N 1.749 120.141 118.700 -0.514 0.000 2.484 44 N HA 0.278 5.019 4.740 0.001 0.000 0.269 44 N C -2.018 173.107 175.510 -0.640 0.000 1.237 44 N CA -0.494 52.321 53.050 -0.391 0.000 0.838 44 N CB 1.301 39.735 38.487 -0.088 0.000 1.593 44 N HN 0.441 nan 8.380 nan 0.000 0.485 45 H N 2.201 121.087 119.070 -0.306 0.000 2.717 45 H HA 0.337 4.894 4.556 0.001 0.000 0.366 45 H C -0.312 174.626 175.328 -0.650 0.000 1.132 45 H CA -0.354 55.244 56.048 -0.749 0.000 1.180 45 H CB 0.916 29.891 29.762 -1.312 0.000 1.678 45 H HN 0.679 nan 8.280 nan 0.000 0.537 46 F N -0.212 119.766 119.950 0.047 0.000 3.069 46 F HA -0.283 4.244 4.527 0.001 0.000 0.285 46 F C 0.592 176.367 175.800 -0.041 0.000 0.827 46 F CA 0.861 58.827 58.000 -0.056 0.000 1.108 46 F CB -2.554 36.316 39.000 -0.218 0.000 1.252 46 F HN 0.443 nan 8.300 nan 0.000 0.483 47 S N -1.994 113.738 115.700 0.054 0.000 2.638 47 S HA 0.634 5.104 4.470 0.001 0.000 0.274 47 S C 0.555 175.150 174.600 -0.008 0.000 1.157 47 S CA -0.633 57.585 58.200 0.030 0.000 0.826 47 S CB 1.708 64.925 63.200 0.029 0.000 1.139 47 S HN -0.050 nan 8.310 nan 0.000 0.474 48 N N 1.363 120.038 118.700 -0.042 0.000 2.396 48 N HA 0.023 4.764 4.740 0.001 0.000 0.180 48 N C -0.124 175.269 175.510 -0.195 0.000 1.028 48 N CA 0.531 53.534 53.050 -0.080 0.000 0.893 48 N CB -0.595 37.837 38.487 -0.092 0.000 0.967 48 N HN 0.561 nan 8.380 nan 0.000 0.440 49 N N 1.133 119.663 118.700 -0.283 0.000 3.243 49 N HA 0.216 4.957 4.740 0.001 0.000 0.310 49 N C 0.086 175.624 175.510 0.048 0.000 1.313 49 N CA 0.263 52.899 53.050 -0.690 0.000 1.204 49 N CB -0.008 38.202 38.487 -0.462 0.000 1.483 49 N HN 0.175 nan 8.380 nan 0.000 0.553 50 G N -0.811 108.140 108.800 0.253 0.000 3.084 50 G HA2 -0.135 3.826 3.960 0.001 0.000 0.543 50 G HA3 -0.135 3.826 3.960 0.001 0.000 0.543 50 G C 0.397 175.384 174.900 0.145 0.000 1.239 50 G CA -0.344 45.010 45.100 0.423 0.000 1.190 50 G HN 0.186 nan 8.290 nan 0.000 0.549 51 V N -0.251 119.742 119.914 0.131 0.000 3.649 51 V HA 0.415 4.536 4.120 0.001 0.000 0.275 51 V C 0.936 177.014 176.094 -0.025 0.000 1.281 51 V CA 0.582 62.902 62.300 0.034 0.000 1.143 51 V CB 0.517 32.369 31.823 0.049 0.000 0.892 51 V HN 0.854 nan 8.190 nan 0.000 0.441 52 V N 2.278 122.182 119.914 -0.017 0.000 2.334 52 V HA 0.629 4.750 4.120 0.001 0.000 0.267 52 V C 1.560 177.520 176.094 -0.223 0.000 1.040 52 V CA 0.692 62.953 62.300 -0.066 0.000 0.866 52 V CB 0.345 32.184 31.823 0.028 0.000 1.019 52 V HN 0.405 nan 8.190 nan 0.000 0.468 53 G N 3.550 112.164 108.800 -0.310 0.000 2.683 53 G HA2 0.298 4.259 3.960 0.001 0.000 0.213 53 G HA3 0.298 4.259 3.960 0.001 0.000 0.213 53 G C 0.625 175.403 174.900 -0.204 0.000 1.142 53 G CA 0.704 45.434 45.100 -0.617 0.000 0.793 53 G HN 0.833 nan 8.290 nan 0.000 0.534 54 A N 1.021 123.798 122.820 -0.072 0.000 2.842 54 A HA 0.654 4.975 4.320 0.001 0.000 0.339 54 A C -1.339 176.246 177.584 0.001 0.000 1.177 54 A CA -1.106 50.928 52.037 -0.005 0.000 0.797 54 A CB 1.291 20.294 19.000 0.005 0.000 1.094 54 A HN 0.037 nan 8.150 nan 0.000 0.474 55 P HA -0.150 nan 4.420 nan 0.000 0.225 55 P C 1.352 178.694 177.300 0.070 0.000 1.148 55 P CA 0.738 63.890 63.100 0.087 0.000 0.779 55 P CB 0.161 31.959 31.700 0.162 0.000 0.780 56 L N -0.870 120.336 121.223 -0.029 0.000 2.109 56 L HA -0.084 4.257 4.340 0.001 0.000 0.207 56 L C 2.358 179.182 176.870 -0.077 0.000 1.086 56 L CA 1.839 56.629 54.840 -0.084 0.000 0.760 56 L CB -1.659 40.302 42.059 -0.163 0.000 0.910 56 L HN 0.033 nan 8.230 nan 0.000 0.437 57 T N -0.263 114.272 114.554 -0.033 0.000 2.777 57 T HA -0.113 4.238 4.350 0.001 0.000 0.266 57 T C 2.074 176.790 174.700 0.028 0.000 1.040 57 T CA 1.066 63.162 62.100 -0.007 0.000 1.141 57 T CB -0.228 68.642 68.868 0.003 0.000 0.868 57 T HN 0.049 nan 8.240 nan 0.000 0.444 58 V N 1.962 121.895 119.914 0.031 0.000 2.343 58 V HA -0.165 3.956 4.120 0.001 0.000 0.247 58 V C 2.959 179.117 176.094 0.106 0.000 1.051 58 V CA 1.608 63.940 62.300 0.054 0.000 1.036 58 V CB -1.330 30.518 31.823 0.041 0.000 0.654 58 V HN 0.530 nan 8.190 nan 0.000 0.451 59 A N 0.713 123.590 122.820 0.094 0.000 1.908 59 A HA -0.151 4.170 4.320 0.001 0.000 0.218 59 A C 2.434 180.042 177.584 0.040 0.000 1.181 59 A CA 2.164 54.268 52.037 0.111 0.000 0.627 59 A CB -1.333 17.722 19.000 0.092 0.000 0.818 59 A HN 0.532 nan 8.150 nan 0.000 0.445 60 G N -1.211 107.577 108.800 -0.021 0.000 2.480 60 G HA2 -0.270 3.690 3.960 0.001 0.000 0.216 60 G HA3 -0.270 3.690 3.960 0.001 0.000 0.216 60 G C 1.471 176.391 174.900 0.033 0.000 1.200 60 G CA 1.205 46.285 45.100 -0.034 0.000 0.782 60 G HN 0.462 nan 8.290 nan 0.000 0.554 61 F N 1.294 121.220 119.950 -0.041 0.000 2.091 61 F HA -0.085 4.441 4.527 -0.001 0.000 0.299 61 F C 2.623 178.414 175.800 -0.016 0.000 1.103 61 F CA 1.485 59.467 58.000 -0.030 0.000 1.228 61 F CB -0.262 38.720 39.000 -0.030 0.000 0.984 61 F HN 0.044 nan 8.300 nan 0.000 0.477 62 L N -0.457 120.915 121.223 0.249 0.000 2.042 62 L HA -0.269 4.072 4.340 0.001 0.000 0.210 62 L C 2.459 179.376 176.870 0.079 0.000 1.076 62 L CA 1.329 56.270 54.840 0.168 0.000 0.749 62 L CB -0.824 41.327 42.059 0.153 0.000 0.893 62 L HN 0.235 nan 8.230 nan 0.000 0.432 63 L N -0.704 120.552 121.223 0.055 0.000 2.156 63 L HA -0.064 4.277 4.340 0.001 0.000 0.208 63 L C 2.652 179.497 176.870 -0.041 0.000 1.095 63 L CA 1.055 55.911 54.840 0.026 0.000 0.770 63 L CB -0.888 41.183 42.059 0.021 0.000 0.914 63 L HN 0.283 nan 8.230 nan 0.000 0.439 64 G N 0.884 109.620 108.800 -0.106 0.000 2.422 64 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 64 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 64 G C 1.499 176.285 174.900 -0.190 0.000 1.146 64 G CA 0.927 45.921 45.100 -0.176 0.000 0.769 64 G HN 0.507 nan 8.290 nan 0.000 0.547 65 M N 0.874 120.350 119.600 -0.207 0.000 2.494 65 M HA 0.307 4.788 4.480 0.001 0.000 0.232 65 M C 0.544 176.850 176.300 0.009 0.000 1.137 65 M CA 0.532 55.745 55.300 -0.144 0.000 1.012 65 M CB 0.117 32.612 32.600 -0.176 0.000 1.567 65 M HN 0.094 nan 8.290 nan 0.000 0.486 66 T N -2.588 111.979 114.554 0.021 0.000 2.888 66 T HA 0.494 4.845 4.350 0.001 0.000 0.288 66 T C 0.131 174.850 174.700 0.031 0.000 1.063 66 T CA -0.861 61.279 62.100 0.066 0.000 1.010 66 T CB 2.941 71.860 68.868 0.085 0.000 1.214 66 T HN 0.261 nan 8.240 nan 0.000 0.533 67 K N -0.797 119.623 120.400 0.034 0.000 2.603 67 K HA 0.295 4.616 4.320 0.001 0.000 0.205 67 K C 1.466 178.078 176.600 0.020 0.000 1.500 67 K CA 0.005 56.301 56.287 0.016 0.000 1.059 67 K CB 0.459 32.965 32.500 0.010 0.000 1.416 67 K HN 0.643 nan 8.250 nan 0.000 0.562 68 N N 0.374 119.092 118.700 0.030 0.000 2.388 68 N HA 0.150 4.891 4.740 0.001 0.000 0.176 68 N C -0.172 175.373 175.510 0.057 0.000 1.062 68 N CA -0.113 52.959 53.050 0.036 0.000 0.895 68 N CB 0.818 39.322 38.487 0.028 0.000 1.018 68 N HN 0.073 nan 8.380 nan 0.000 0.456 69 A N 1.358 124.220 122.820 0.069 0.000 2.462 69 A HA 0.123 4.444 4.320 0.001 0.000 0.243 69 A C 0.068 177.723 177.584 0.118 0.000 1.076 69 A CA 0.271 52.369 52.037 0.102 0.000 0.773 69 A CB 0.344 19.413 19.000 0.114 0.000 1.010 69 A HN 0.096 nan 8.150 nan 0.000 0.493 70 K N 1.657 122.142 120.400 0.143 0.000 2.227 70 K HA 0.501 4.822 4.320 0.001 0.000 0.280 70 K C -1.199 175.524 176.600 0.206 0.000 1.041 70 K CA -0.232 56.151 56.287 0.160 0.000 0.905 70 K CB 1.330 33.917 32.500 0.146 0.000 1.068 70 K HN 0.460 nan 8.250 nan 0.000 0.470 71 V N 2.014 122.075 119.914 0.245 0.000 2.656 71 V HA 0.683 4.804 4.120 0.001 0.000 0.307 71 V C -0.638 175.674 176.094 0.364 0.000 1.051 71 V CA -0.846 61.644 62.300 0.317 0.000 0.893 71 V CB 1.720 33.735 31.823 0.320 0.000 0.999 71 V HN 0.909 nan 8.190 nan 0.000 0.426 72 A N 2.601 125.631 122.820 0.350 0.000 2.539 72 A HA 0.841 5.161 4.320 0.001 0.000 0.296 72 A C -0.211 177.594 177.584 0.368 0.000 1.073 72 A CA -0.554 51.639 52.037 0.260 0.000 0.700 72 A CB 1.862 21.047 19.000 0.310 0.000 1.296 72 A HN 1.036 nan 8.150 nan 0.000 0.405 73 S N 1.023 116.908 115.700 0.307 0.000 2.505 73 S HA 0.327 4.798 4.470 0.001 0.000 0.276 73 S C 0.751 175.471 174.600 0.200 0.000 1.274 73 S CA -0.435 57.953 58.200 0.313 0.000 1.053 73 S CB 0.962 64.384 63.200 0.371 0.000 0.919 73 S HN 0.993 nan 8.310 nan 0.000 0.490 74 L N 2.155 123.555 121.223 0.296 0.000 2.068 74 L HA 0.158 4.499 4.340 0.001 0.000 0.204 74 L C 0.698 177.710 176.870 0.236 0.000 1.076 74 L CA 1.572 56.615 54.840 0.339 0.000 0.753 74 L CB -0.540 41.743 42.059 0.375 0.000 0.910 74 L HN 0.992 nan 8.230 nan 0.000 0.439 75 N N -1.631 117.183 118.700 0.189 0.000 2.639 75 N HA 0.013 4.754 4.740 0.001 0.000 0.265 75 N C -0.759 174.828 175.510 0.128 0.000 1.689 75 N CA -0.487 52.635 53.050 0.119 0.000 0.813 75 N CB -1.113 37.475 38.487 0.168 0.000 1.353 75 N HN 0.180 nan 8.380 nan 0.000 0.510 76 H N 0.761 119.865 119.070 0.056 0.000 3.091 76 H HA 0.187 4.743 4.556 0.002 0.000 0.289 76 H C -0.242 175.185 175.328 0.165 0.000 0.995 76 H CA 0.136 56.263 56.048 0.132 0.000 1.461 76 H CB 0.657 30.563 29.762 0.240 0.000 1.510 76 H HN 0.091 nan 8.280 nan 0.000 0.546 77 V N 9.218 128.921 119.914 -0.352 0.000 2.364 77 V HA -0.041 4.080 4.120 0.001 0.000 0.252 77 V C 1.985 177.905 176.094 -0.290 0.000 1.075 77 V CA 0.324 62.497 62.300 -0.212 0.000 1.033 77 V CB -0.934 30.828 31.823 -0.101 0.000 1.116 77 V HN 0.855 nan 8.190 nan 0.000 0.488 78 I N 1.536 122.080 120.570 -0.043 0.000 2.500 78 I HA -0.086 4.085 4.170 0.001 0.000 0.252 78 I C 2.172 178.332 176.117 0.070 0.000 1.142 78 I CA 1.672 62.989 61.300 0.027 0.000 1.451 78 I CB -0.492 37.549 38.000 0.068 0.000 1.093 78 I HN 0.564 nan 8.210 nan 0.000 0.430 79 T N 1.720 116.351 114.554 0.128 0.000 2.737 79 T HA -0.203 4.147 4.350 0.001 0.000 0.269 79 T C 1.850 176.603 174.700 0.088 0.000 1.040 79 T CA 2.908 65.075 62.100 0.111 0.000 1.142 79 T CB -0.640 68.313 68.868 0.142 0.000 0.861 79 T HN 0.756 nan 8.240 nan 0.000 0.456 80 T N -1.923 112.671 114.554 0.066 0.000 3.081 80 T HA 0.112 4.463 4.350 0.001 0.000 0.255 80 T C 0.680 175.446 174.700 0.108 0.000 1.113 80 T CA -0.027 62.120 62.100 0.079 0.000 1.082 80 T CB -0.156 68.711 68.868 -0.002 0.000 0.939 80 T HN 0.359 nan 8.240 nan 0.000 0.506 81 H N 1.184 120.245 119.070 -0.015 0.000 2.529 81 H HA 0.365 4.921 4.556 0.001 0.000 0.348 81 H C -0.503 174.868 175.328 0.072 0.000 1.152 81 H CA -1.785 54.282 56.048 0.031 0.000 1.202 81 H CB 0.766 30.552 29.762 0.040 0.000 1.562 81 H HN 0.165 nan 8.280 nan 0.000 0.515 82 H N 5.906 125.083 119.070 0.178 0.000 3.070 82 H HA -0.015 4.541 4.556 0.001 0.000 0.313 82 H C -1.621 173.541 175.328 -0.276 0.000 0.997 82 H CA -1.140 54.875 56.048 -0.055 0.000 1.438 82 H CB 1.053 30.799 29.762 -0.028 0.000 1.455 82 H HN 0.502 nan 8.280 nan 0.000 0.575 83 P HA -0.155 nan 4.420 nan 0.000 0.220 83 P C 1.676 178.877 177.300 -0.166 0.000 1.148 83 P CA 0.575 63.517 63.100 -0.265 0.000 0.803 83 P CB 0.426 31.886 31.700 -0.401 0.000 0.782 84 V N 0.516 120.447 119.914 0.029 0.000 2.307 84 V HA -0.185 3.935 4.120 0.001 0.000 0.245 84 V C 2.863 178.845 176.094 -0.186 0.000 1.045 84 V CA 1.682 63.905 62.300 -0.128 0.000 1.024 84 V CB -0.879 30.778 31.823 -0.277 0.000 0.651 84 V HN 0.044 nan 8.190 nan 0.000 0.449 85 R N -0.368 120.011 120.500 -0.202 0.000 2.080 85 R HA -0.158 4.183 4.340 0.001 0.000 0.236 85 R C 2.232 178.390 176.300 -0.237 0.000 1.137 85 R CA 1.807 57.766 56.100 -0.234 0.000 0.943 85 R CB -0.839 29.301 30.300 -0.268 0.000 0.846 85 R HN 0.412 nan 8.270 nan 0.000 0.431 86 V N 1.338 121.064 119.914 -0.313 0.000 2.250 86 V HA -0.333 3.788 4.120 0.001 0.000 0.250 86 V C 2.550 178.537 176.094 -0.178 0.000 1.060 86 V CA 2.164 64.345 62.300 -0.198 0.000 1.030 86 V CB -0.965 30.794 31.823 -0.106 0.000 0.643 86 V HN 0.471 nan 8.190 nan 0.000 0.445 87 A N -0.708 121.990 122.820 -0.204 0.000 1.902 87 A HA -0.264 4.057 4.320 0.001 0.000 0.217 87 A C 2.196 179.765 177.584 -0.025 0.000 1.181 87 A CA 2.041 54.010 52.037 -0.113 0.000 0.623 87 A CB -0.510 18.392 19.000 -0.163 0.000 0.818 87 A HN 0.651 nan 8.150 nan 0.000 0.443 88 E N -0.689 119.459 120.200 -0.086 0.000 2.031 88 E HA -0.223 4.128 4.350 0.001 0.000 0.193 88 E C 2.089 178.639 176.600 -0.083 0.000 0.994 88 E CA 1.329 57.681 56.400 -0.081 0.000 0.800 88 E CB -0.184 29.454 29.700 -0.104 0.000 0.752 88 E HN 0.751 nan 8.360 nan 0.000 0.447 89 E N 0.225 120.366 120.200 -0.099 0.000 2.065 89 E HA -0.264 4.086 4.350 0.001 0.000 0.201 89 E C 1.975 178.483 176.600 -0.154 0.000 1.016 89 E CA 1.375 57.706 56.400 -0.114 0.000 0.818 89 E CB -0.104 29.537 29.700 -0.098 0.000 0.749 89 E HN 0.260 nan 8.360 nan 0.000 0.453 90 A N -0.166 122.584 122.820 -0.117 0.000 1.969 90 A HA -0.165 4.155 4.320 0.001 0.000 0.218 90 A C 2.368 179.891 177.584 -0.101 0.000 1.169 90 A CA 1.195 53.173 52.037 -0.098 0.000 0.635 90 A CB -0.625 18.383 19.000 0.013 0.000 0.810 90 A HN 0.451 nan 8.150 nan 0.000 0.445 91 C N -0.897 118.362 119.300 -0.069 0.000 2.440 91 C HA 0.026 4.487 4.460 0.001 0.000 0.278 91 C C 2.620 177.566 174.990 -0.074 0.000 1.295 91 C CA 0.821 59.795 59.018 -0.072 0.000 1.738 91 C CB -1.440 26.286 27.740 -0.023 0.000 1.987 91 C HN 0.635 nan 8.230 nan 0.000 0.492 92 L N 0.241 121.406 121.223 -0.096 0.000 2.012 92 L HA -0.185 4.156 4.340 0.001 0.000 0.210 92 L C 2.490 179.277 176.870 -0.138 0.000 1.073 92 L CA 1.550 56.326 54.840 -0.106 0.000 0.748 92 L CB -0.569 41.425 42.059 -0.107 0.000 0.891 92 L HN 0.353 nan 8.230 nan 0.000 0.431 93 L N -0.650 120.448 121.223 -0.208 0.000 2.093 93 L HA -0.227 4.113 4.340 0.001 0.000 0.208 93 L C 2.255 179.033 176.870 -0.153 0.000 1.085 93 L CA 1.143 55.823 54.840 -0.268 0.000 0.755 93 L CB -0.566 41.115 42.059 -0.630 0.000 0.904 93 L HN 0.288 nan 8.230 nan 0.000 0.435 94 D N -0.679 119.675 120.400 -0.076 0.000 2.104 94 D HA -0.210 4.431 4.640 0.001 0.000 0.194 94 D C 2.258 178.490 176.300 -0.113 0.000 0.994 94 D CA 1.216 55.217 54.000 0.001 0.000 0.830 94 D CB 0.151 40.974 40.800 0.039 0.000 0.959 94 D HN 0.104 nan 8.370 nan 0.000 0.452 95 Q N -0.352 119.397 119.800 -0.084 0.000 1.990 95 Q HA -0.076 4.265 4.340 0.001 0.000 0.200 95 Q C 2.478 178.329 176.000 -0.249 0.000 0.980 95 Q CA 1.025 56.763 55.803 -0.109 0.000 0.832 95 Q CB -0.536 28.181 28.738 -0.034 0.000 0.897 95 Q HN 0.450 nan 8.270 nan 0.000 0.427 96 M N 0.343 119.835 119.600 -0.179 0.000 2.106 96 M HA -0.172 4.308 4.480 0.001 0.000 0.259 96 M C 2.089 178.266 176.300 -0.206 0.000 1.068 96 M CA 2.021 57.219 55.300 -0.169 0.000 1.100 96 M CB -0.394 32.124 32.600 -0.137 0.000 1.351 96 M HN 0.177 nan 8.290 nan 0.000 0.404 97 S N -1.149 114.418 115.700 -0.222 0.000 2.548 97 S HA 0.057 4.527 4.470 0.001 0.000 0.215 97 S C 0.283 174.694 174.600 -0.315 0.000 0.976 97 S CA -0.076 58.008 58.200 -0.193 0.000 0.908 97 S CB -0.207 62.940 63.200 -0.090 0.000 0.781 97 S HN 0.540 nan 8.310 nan 0.000 0.519 98 E N 0.426 120.242 120.200 -0.640 0.000 2.287 98 E HA -0.140 4.211 4.350 0.001 0.000 0.229 98 E C 0.594 176.714 176.600 -0.800 0.000 1.194 98 E CA 0.238 55.855 56.400 -1.305 0.000 0.704 98 E CB -1.972 27.311 29.700 -0.696 0.000 1.216 98 E HN 1.023 nan 8.360 nan 0.000 0.381 99 G N 0.182 108.721 108.800 -0.434 0.000 2.136 99 G HA2 -0.377 3.584 3.960 0.001 0.000 0.242 99 G HA3 -0.377 3.584 3.960 0.001 0.000 0.242 99 G C 0.544 175.489 174.900 0.074 0.000 0.989 99 G CA 0.471 45.619 45.100 0.080 0.000 0.682 99 G HN 0.384 nan 8.290 nan 0.000 0.522 100 R N -1.124 119.400 120.500 0.041 0.000 2.334 100 R HA 0.369 4.710 4.340 0.001 0.000 0.216 100 R C 0.480 176.902 176.300 0.204 0.000 0.905 100 R CA -0.189 55.973 56.100 0.104 0.000 1.064 100 R CB 0.213 30.557 30.300 0.074 0.000 1.046 100 R HN 0.362 nan 8.270 nan 0.000 0.508 101 F N 0.666 120.644 119.950 0.046 0.000 2.421 101 F HA 0.606 5.135 4.527 0.002 0.000 0.337 101 F C -0.665 175.218 175.800 0.139 0.000 1.105 101 F CA -1.516 56.538 58.000 0.089 0.000 1.049 101 F CB 1.040 40.072 39.000 0.054 0.000 1.139 101 F HN -0.162 nan 8.300 nan 0.000 0.479 102 A N 5.738 128.170 122.820 -0.647 0.000 2.331 102 A HA 0.561 4.882 4.320 0.001 0.000 0.320 102 A C -1.751 175.237 177.584 -0.994 0.000 1.138 102 A CA -0.511 51.219 52.037 -0.512 0.000 0.790 102 A CB 0.397 19.412 19.000 0.025 0.000 1.206 102 A HN 0.714 nan 8.150 nan 0.000 0.470 103 F N 3.329 122.834 119.950 -0.741 0.000 2.451 103 F HA 0.527 5.055 4.527 0.001 0.000 0.356 103 F C 0.762 176.291 175.800 -0.451 0.000 1.178 103 F CA -1.097 56.638 58.000 -0.442 0.000 1.210 103 F CB 0.321 39.347 39.000 0.042 0.000 1.504 103 F HN 0.542 nan 8.300 nan 0.000 0.598 104 G N 6.540 114.721 108.800 -1.031 0.000 2.327 104 G HA2 0.420 4.381 3.960 0.001 0.000 0.302 104 G HA3 0.420 4.381 3.960 0.001 0.000 0.302 104 G C -1.154 173.325 174.900 -0.702 0.000 1.113 104 G CA -0.368 43.704 45.100 -1.713 0.000 0.921 104 G HN 0.592 nan 8.290 nan 0.000 0.425 105 F N 1.308 120.798 119.950 -0.767 0.000 2.579 105 F HA 0.894 5.421 4.527 0.001 0.000 0.324 105 F C -0.145 175.575 175.800 -0.134 0.000 1.058 105 F CA -1.704 56.022 58.000 -0.457 0.000 0.944 105 F CB 2.016 40.620 39.000 -0.659 0.000 1.245 105 F HN 0.441 nan 8.300 nan 0.000 0.477 106 S N -0.047 115.698 115.700 0.076 0.000 2.697 106 S HA 0.489 4.960 4.470 0.001 0.000 0.289 106 S C -2.135 172.513 174.600 0.079 0.000 1.149 106 S CA -0.572 57.631 58.200 0.005 0.000 0.850 106 S CB 1.641 64.830 63.200 -0.019 0.000 1.151 106 S HN 0.886 nan 8.310 nan 0.000 0.491 107 D N 0.453 120.723 120.400 -0.217 0.000 2.248 107 D HA 0.311 4.952 4.640 0.001 0.000 0.246 107 D C -0.365 175.818 176.300 -0.195 0.000 1.027 107 D CA -0.360 53.386 54.000 -0.423 0.000 0.853 107 D CB 1.386 41.649 40.800 -0.894 0.000 1.243 107 D HN 0.573 nan 8.370 nan 0.000 0.462 108 C N 4.712 123.939 119.300 -0.121 0.000 2.255 108 C HA -0.022 4.439 4.460 0.001 0.000 0.401 108 C C 1.759 176.716 174.990 -0.055 0.000 1.529 108 C CA 0.086 59.074 59.018 -0.050 0.000 1.418 108 C CB -1.284 26.455 27.740 -0.002 0.000 2.522 108 C HN 0.582 nan 8.230 nan 0.000 0.616 109 E N 3.745 123.930 120.200 -0.025 0.000 2.482 109 E HA 0.029 4.379 4.350 0.001 0.000 0.196 109 E C 0.263 176.851 176.600 -0.021 0.000 1.047 109 E CA 0.681 57.068 56.400 -0.023 0.000 0.869 109 E CB 0.245 29.958 29.700 0.021 0.000 0.836 109 E HN 0.723 nan 8.360 nan 0.000 0.520 110 K N -0.035 120.368 120.400 0.005 0.000 2.433 110 K HA 0.411 4.732 4.320 0.001 0.000 0.252 110 K C 0.197 176.812 176.600 0.025 0.000 1.015 110 K CA -0.588 55.708 56.287 0.015 0.000 0.860 110 K CB 2.052 34.583 32.500 0.052 0.000 1.359 110 K HN -0.177 nan 8.250 nan 0.000 0.452 111 S N 0.175 115.891 115.700 0.027 0.000 2.655 111 S HA 0.011 4.482 4.470 0.001 0.000 0.231 111 S C 1.843 176.479 174.600 0.060 0.000 1.044 111 S CA 0.415 58.634 58.200 0.033 0.000 0.910 111 S CB -0.100 63.109 63.200 0.015 0.000 0.833 111 S HN 0.700 nan 8.310 nan 0.000 0.581 112 A N 1.952 124.808 122.820 0.061 0.000 2.076 112 A HA -0.162 4.159 4.320 0.001 0.000 0.220 112 A C 1.514 179.182 177.584 0.141 0.000 1.160 112 A CA 1.735 53.823 52.037 0.085 0.000 0.653 112 A CB -0.709 18.333 19.000 0.071 0.000 0.801 112 A HN 0.357 nan 8.150 nan 0.000 0.455 113 D N -0.916 119.571 120.400 0.145 0.000 2.178 113 D HA -0.111 4.529 4.640 0.001 0.000 0.202 113 D C 1.933 178.389 176.300 0.260 0.000 0.974 113 D CA 0.808 54.940 54.000 0.221 0.000 0.841 113 D CB -0.179 40.754 40.800 0.222 0.000 0.953 113 D HN 0.243 nan 8.370 nan 0.000 0.478 114 M N 0.769 120.478 119.600 0.182 0.000 2.080 114 M HA -0.135 4.346 4.480 0.001 0.000 0.260 114 M C 2.001 178.396 176.300 0.159 0.000 1.068 114 M CA 1.297 56.701 55.300 0.173 0.000 1.109 114 M CB -0.664 31.999 32.600 0.105 0.000 1.342 114 M HN 0.154 nan 8.290 nan 0.000 0.405 115 R N -1.028 119.535 120.500 0.105 0.000 2.127 115 R HA -0.138 4.203 4.340 0.001 0.000 0.238 115 R C 2.066 178.322 176.300 -0.074 0.000 1.134 115 R CA 1.487 57.599 56.100 0.021 0.000 0.975 115 R CB -1.603 28.689 30.300 -0.012 0.000 0.865 115 R HN 0.274 nan 8.270 nan 0.000 0.447 116 F N 0.203 120.032 119.950 -0.203 0.000 2.451 116 F HA -0.011 4.517 4.527 0.001 0.000 0.299 116 F C 1.123 176.534 175.800 -0.649 0.000 1.101 116 F CA 1.170 58.878 58.000 -0.487 0.000 1.436 116 F CB 0.190 38.764 39.000 -0.709 0.000 1.074 116 F HN -0.118 nan 8.300 nan 0.000 0.553 117 F N -2.652 117.392 119.950 0.157 0.000 2.496 117 F HA 0.193 4.721 4.527 0.001 0.000 0.274 117 F C 1.061 176.911 175.800 0.083 0.000 0.924 117 F CA -0.240 57.828 58.000 0.113 0.000 1.147 117 F CB -0.485 38.569 39.000 0.091 0.000 0.969 117 F HN -0.395 nan 8.300 nan 0.000 0.749 118 N N -0.011 118.846 118.700 0.261 0.000 3.061 118 N HA 0.350 5.090 4.740 0.001 0.000 0.346 118 N C -0.726 174.845 175.510 0.102 0.000 1.392 118 N CA -0.614 52.541 53.050 0.175 0.000 0.762 118 N CB 0.696 39.285 38.487 0.170 0.000 1.367 118 N HN -0.114 nan 8.380 nan 0.000 0.607 119 R N 1.259 121.811 120.500 0.086 0.000 2.233 119 R HA 0.433 4.774 4.340 0.001 0.000 0.334 119 R C -2.509 173.828 176.300 0.063 0.000 1.037 119 R CA -1.454 54.680 56.100 0.056 0.000 0.920 119 R CB 0.035 30.360 30.300 0.042 0.000 1.137 119 R HN 0.330 nan 8.270 nan 0.000 0.492 120 P HA 0.081 nan 4.420 nan 0.000 0.267 120 P C -0.515 176.817 177.300 0.053 0.000 1.200 120 P CA 0.117 63.250 63.100 0.055 0.000 0.772 120 P CB 0.881 32.607 31.700 0.044 0.000 0.855 121 T N -0.457 114.134 114.554 0.062 0.000 2.654 121 T HA 0.332 4.683 4.350 0.001 0.000 0.289 121 T C 0.005 174.741 174.700 0.061 0.000 1.062 121 T CA -0.435 61.707 62.100 0.070 0.000 1.041 121 T CB 1.012 69.950 68.868 0.116 0.000 1.417 121 T HN 0.205 nan 8.240 nan 0.000 0.510 122 D N 0.422 120.863 120.400 0.068 0.000 2.455 122 D HA 0.123 4.764 4.640 0.001 0.000 0.228 122 D C 1.057 177.406 176.300 0.082 0.000 1.070 122 D CA 0.386 54.422 54.000 0.059 0.000 0.881 122 D CB 0.225 41.054 40.800 0.047 0.000 1.087 122 D HN 0.459 nan 8.370 nan 0.000 0.498 123 S N 1.746 117.519 115.700 0.121 0.000 2.699 123 S HA 0.024 4.494 4.470 0.001 0.000 0.251 123 S C 1.483 176.182 174.600 0.164 0.000 1.179 123 S CA -0.293 58.011 58.200 0.175 0.000 1.200 123 S CB 0.632 63.967 63.200 0.225 0.000 0.848 123 S HN 0.189 nan 8.310 nan 0.000 0.472 124 Q N 1.610 121.470 119.800 0.100 0.000 2.050 124 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 124 Q C 1.656 177.656 176.000 -0.001 0.000 0.980 124 Q CA 1.418 57.242 55.803 0.036 0.000 0.840 124 Q CB -0.357 28.398 28.738 0.028 0.000 0.898 124 Q HN 0.621 nan 8.270 nan 0.000 0.424 125 F N 1.704 121.605 119.950 -0.082 0.000 2.202 125 F HA -0.211 4.316 4.527 0.001 0.000 0.301 125 F C 2.219 177.988 175.800 -0.052 0.000 1.082 125 F CA 1.549 59.483 58.000 -0.110 0.000 1.313 125 F CB -0.002 38.919 39.000 -0.131 0.000 1.024 125 F HN 0.149 nan 8.300 nan 0.000 0.495 126 Q N -0.035 119.737 119.800 -0.047 0.000 2.123 126 Q HA -0.145 4.196 4.340 0.001 0.000 0.199 126 Q C 2.323 177.945 176.000 -0.630 0.000 0.966 126 Q CA 1.235 56.946 55.803 -0.152 0.000 0.845 126 Q CB -0.887 27.978 28.738 0.213 0.000 0.907 126 Q HN 0.466 nan 8.270 nan 0.000 0.439 127 L N 0.498 121.180 121.223 -0.901 0.000 1.994 127 L HA -0.150 4.191 4.340 0.001 0.000 0.208 127 L C 2.204 178.764 176.870 -0.516 0.000 1.071 127 L CA 1.646 55.783 54.840 -1.171 0.000 0.745 127 L CB -1.126 40.554 42.059 -0.632 0.000 0.892 127 L HN 0.153 nan 8.230 nan 0.000 0.431 128 F N 0.371 120.008 119.950 -0.521 0.000 2.091 128 F HA -0.315 4.213 4.527 0.001 0.000 0.299 128 F C 2.576 178.074 175.800 -0.504 0.000 1.103 128 F CA 2.269 59.988 58.000 -0.468 0.000 1.228 128 F CB -0.656 38.033 39.000 -0.519 0.000 0.984 128 F HN 0.290 nan 8.300 nan 0.000 0.477 129 S N -0.454 114.829 115.700 -0.695 0.000 2.382 129 S HA -0.176 4.295 4.470 0.001 0.000 0.228 129 S C 1.768 176.257 174.600 -0.186 0.000 1.027 129 S CA 1.171 59.056 58.200 -0.524 0.000 0.991 129 S CB -0.530 62.492 63.200 -0.298 0.000 0.823 129 S HN 0.404 nan 8.310 nan 0.000 0.469 130 E N 0.965 121.035 120.200 -0.217 0.000 2.107 130 E HA 0.032 4.382 4.350 0.001 0.000 0.191 130 E C 2.240 178.796 176.600 -0.074 0.000 0.982 130 E CA 0.402 56.758 56.400 -0.073 0.000 0.809 130 E CB -0.885 28.809 29.700 -0.010 0.000 0.756 130 E HN 0.559 nan 8.360 nan 0.000 0.459 131 C N 0.383 119.587 119.300 -0.159 0.000 2.436 131 C HA -0.120 4.341 4.460 0.001 0.000 0.277 131 C C 2.656 177.496 174.990 -0.250 0.000 1.241 131 C CA 0.951 59.862 59.018 -0.179 0.000 1.721 131 C CB -1.152 26.488 27.740 -0.168 0.000 2.043 131 C HN 0.561 nan 8.230 nan 0.000 0.472 132 H N 1.385 120.211 119.070 -0.407 0.000 2.422 132 H HA -0.158 4.399 4.556 0.001 0.000 0.298 132 H C 2.268 177.457 175.328 -0.231 0.000 1.098 132 H CA 2.131 57.949 56.048 -0.385 0.000 1.315 132 H CB -0.258 29.313 29.762 -0.319 0.000 1.382 132 H HN 0.500 nan 8.280 nan 0.000 0.523 133 K N 0.480 120.804 120.400 -0.126 0.000 2.002 133 K HA -0.108 4.212 4.320 0.001 0.000 0.209 133 K C 2.510 178.986 176.600 -0.206 0.000 1.048 133 K CA 1.635 57.855 56.287 -0.111 0.000 0.930 133 K CB -0.142 32.364 32.500 0.010 0.000 0.714 133 K HN 0.248 nan 8.250 nan 0.000 0.438 134 I N 0.945 121.412 120.570 -0.172 0.000 2.127 134 I HA -0.315 3.855 4.170 0.001 0.000 0.241 134 I C 2.237 178.197 176.117 -0.261 0.000 1.075 134 I CA 1.412 62.634 61.300 -0.129 0.000 1.334 134 I CB -0.213 37.746 38.000 -0.070 0.000 1.040 134 I HN 0.218 nan 8.210 nan 0.000 0.405 135 I N 0.577 120.886 120.570 -0.435 0.000 2.151 135 I HA -0.366 3.805 4.170 0.001 0.000 0.243 135 I C 2.224 177.807 176.117 -0.889 0.000 1.080 135 I CA 1.998 62.882 61.300 -0.693 0.000 1.339 135 I CB -0.551 36.974 38.000 -0.792 0.000 1.039 135 I HN 0.330 nan 8.210 nan 0.000 0.409 136 N N 0.446 118.662 118.700 -0.806 0.000 2.396 136 N HA -0.181 4.560 4.740 0.001 0.000 0.180 136 N C 1.431 176.822 175.510 -0.199 0.000 1.028 136 N CA 1.007 53.734 53.050 -0.539 0.000 0.893 136 N CB 0.060 38.218 38.487 -0.549 0.000 0.967 136 N HN 0.191 nan 8.380 nan 0.000 0.440 137 D N -0.235 120.058 120.400 -0.178 0.000 2.097 137 D HA -0.023 4.618 4.640 0.001 0.000 0.197 137 D C 1.825 178.131 176.300 0.009 0.000 0.984 137 D CA 1.162 55.137 54.000 -0.041 0.000 0.826 137 D CB -0.447 40.351 40.800 -0.004 0.000 0.973 137 D HN 0.374 nan 8.370 nan 0.000 0.460 138 A N 0.689 123.494 122.820 -0.025 0.000 1.858 138 A HA -0.185 4.136 4.320 0.001 0.000 0.216 138 A C 2.046 179.699 177.584 0.115 0.000 1.190 138 A CA 0.985 53.032 52.037 0.017 0.000 0.617 138 A CB -1.084 17.905 19.000 -0.019 0.000 0.827 138 A HN 0.120 nan 8.150 nan 0.000 0.443 139 F N 1.232 121.117 119.950 -0.108 0.000 2.111 139 F HA -0.236 4.292 4.527 0.001 0.000 0.300 139 F C 2.878 178.644 175.800 -0.056 0.000 1.088 139 F CA 1.831 59.780 58.000 -0.085 0.000 1.243 139 F CB -1.273 37.673 39.000 -0.090 0.000 0.996 139 F HN 0.462 nan 8.300 nan 0.000 0.483 140 T N -5.415 109.237 114.554 0.163 0.000 3.037 140 T HA 0.038 4.389 4.350 0.001 0.000 0.252 140 T C 1.519 176.238 174.700 0.033 0.000 1.073 140 T CA 1.099 63.247 62.100 0.080 0.000 1.091 140 T CB -0.197 68.717 68.868 0.076 0.000 0.935 140 T HN 0.303 nan 8.240 nan 0.000 0.488 141 T N -3.130 111.445 114.554 0.035 0.000 3.009 141 T HA 0.499 4.850 4.350 0.001 0.000 0.267 141 T C 1.857 176.546 174.700 -0.018 0.000 0.942 141 T CA 0.865 62.995 62.100 0.050 0.000 0.883 141 T CB 0.031 68.985 68.868 0.143 0.000 1.192 141 T HN 0.927 nan 8.240 nan 0.000 0.524 142 G N 0.709 109.437 108.800 -0.120 0.000 2.199 142 G HA2 -0.194 3.767 3.960 0.001 0.000 0.254 142 G HA3 -0.194 3.767 3.960 0.001 0.000 0.254 142 G C -0.185 174.391 174.900 -0.541 0.000 0.982 142 G CA 0.486 45.368 45.100 -0.364 0.000 0.632 142 G HN 0.692 nan 8.290 nan 0.000 0.529 143 Y N -0.528 119.773 120.300 0.001 0.000 2.638 143 Y HA 0.695 5.246 4.550 0.002 0.000 0.339 143 Y C 0.711 176.644 175.900 0.055 0.000 1.084 143 Y CA -0.830 57.284 58.100 0.024 0.000 1.068 143 Y CB 1.540 40.014 38.460 0.023 0.000 1.294 143 Y HN 0.788 nan 8.280 nan 0.000 0.480 144 C N -0.766 118.716 119.300 0.304 0.000 2.985 144 C HA 0.702 5.163 4.460 0.001 0.000 0.314 144 C C -1.052 174.183 174.990 0.409 0.000 1.215 144 C CA -0.676 58.523 59.018 0.301 0.000 1.414 144 C CB 1.318 29.223 27.740 0.275 0.000 1.842 144 C HN 1.105 nan 8.230 nan 0.000 0.477 145 H N 1.941 121.060 119.070 0.082 0.000 2.661 145 H HA 0.341 4.898 4.556 0.001 0.000 0.243 145 H C -2.750 172.407 175.328 -0.285 0.000 1.410 145 H CA -1.079 54.920 56.048 -0.081 0.000 1.509 145 H CB 1.364 31.119 29.762 -0.011 0.000 1.761 145 H HN 0.707 nan 8.280 nan 0.000 0.576 146 P HA 0.068 nan 4.420 nan 0.000 0.273 146 P C -0.478 176.615 177.300 -0.346 0.000 1.319 146 P CA 0.018 62.842 63.100 -0.462 0.000 0.885 146 P CB 0.301 31.584 31.700 -0.694 0.000 1.015 147 N N 2.431 120.967 118.700 -0.274 0.000 2.415 147 N HA -0.076 4.665 4.740 0.001 0.000 0.176 147 N C 1.204 176.640 175.510 -0.123 0.000 1.042 147 N CA -0.301 52.615 53.050 -0.222 0.000 0.902 147 N CB -0.244 38.084 38.487 -0.266 0.000 0.986 147 N HN 0.523 nan 8.380 nan 0.000 0.447 148 N N 1.568 120.212 118.700 -0.094 0.000 2.178 148 N HA -0.137 4.604 4.740 0.001 0.000 0.222 148 N C -0.148 175.324 175.510 -0.063 0.000 1.350 148 N CA 0.494 53.518 53.050 -0.043 0.000 0.874 148 N CB 0.470 38.984 38.487 0.046 0.000 1.086 148 N HN -0.078 nan 8.380 nan 0.000 0.452 149 D N -1.255 119.074 120.400 -0.118 0.000 2.183 149 D HA 0.070 4.711 4.640 0.001 0.000 0.205 149 D C 1.460 177.555 176.300 -0.342 0.000 0.962 149 D CA 0.848 54.699 54.000 -0.248 0.000 0.849 149 D CB -0.037 40.555 40.800 -0.348 0.000 0.978 149 D HN 0.471 nan 8.370 nan 0.000 0.488 150 F N -0.661 119.193 119.950 -0.160 0.000 2.163 150 F HA 0.058 4.585 4.527 0.001 0.000 0.297 150 F C 0.217 175.631 175.800 -0.643 0.000 1.094 150 F CA 0.779 58.564 58.000 -0.358 0.000 1.290 150 F CB 0.008 38.803 39.000 -0.341 0.000 1.017 150 F HN -0.100 nan 8.300 nan 0.000 0.483 151 Y N -1.423 118.973 120.300 0.161 0.000 2.386 151 Y HA 0.491 5.042 4.550 0.001 0.000 0.334 151 Y C -0.356 175.510 175.900 -0.057 0.000 1.002 151 Y CA -1.415 56.746 58.100 0.101 0.000 1.068 151 Y CB 2.081 40.621 38.460 0.134 0.000 1.203 151 Y HN -0.417 nan 8.280 nan 0.000 0.443 152 S N 4.767 120.547 115.700 0.132 0.000 2.775 152 S HA 0.755 5.226 4.470 0.001 0.000 0.277 152 S C -1.785 172.915 174.600 0.166 0.000 1.156 152 S CA -0.537 57.671 58.200 0.014 0.000 1.081 152 S CB -0.135 63.073 63.200 0.013 0.000 1.054 152 S HN 0.480 nan 8.310 nan 0.000 0.482 153 F N 2.761 122.828 119.950 0.195 0.000 2.604 153 F HA 0.721 5.249 4.527 0.002 0.000 0.316 153 F C -3.121 172.770 175.800 0.151 0.000 1.136 153 F CA -2.411 55.680 58.000 0.151 0.000 0.989 153 F CB 0.303 39.386 39.000 0.139 0.000 1.258 153 F HN 0.214 nan 8.300 nan 0.000 0.451 154 P HA 0.067 nan 4.420 nan 0.000 0.271 154 P C -0.712 176.457 177.300 -0.218 0.000 1.244 154 P CA -0.462 62.594 63.100 -0.073 0.000 0.793 154 P CB 0.628 32.310 31.700 -0.030 0.000 0.984 155 K N 0.909 120.835 120.400 -0.790 0.000 2.477 155 K HA 0.038 4.359 4.320 0.001 0.000 0.275 155 K C -0.477 176.099 176.600 -0.040 0.000 1.054 155 K CA 1.053 57.102 56.287 -0.398 0.000 1.135 155 K CB -0.907 31.364 32.500 -0.381 0.000 0.854 155 K HN 0.370 nan 8.250 nan 0.000 0.484 156 I N 2.588 123.233 120.570 0.125 0.000 2.865 156 I HA 0.198 4.368 4.170 0.001 0.000 0.302 156 I C -0.802 175.456 176.117 0.236 0.000 1.140 156 I CA -0.849 60.529 61.300 0.130 0.000 1.021 156 I CB 2.388 40.408 38.000 0.034 0.000 1.233 156 I HN 0.622 nan 8.210 nan 0.000 0.427 157 S N 3.368 119.168 115.700 0.167 0.000 2.541 157 S HA 0.642 5.112 4.470 0.001 0.000 0.283 157 S C -0.938 173.606 174.600 -0.093 0.000 1.196 157 S CA -0.497 57.727 58.200 0.040 0.000 1.062 157 S CB 1.202 64.433 63.200 0.051 0.000 1.009 157 S HN 0.277 nan 8.310 nan 0.000 0.502 158 V N 5.370 125.174 119.914 -0.183 0.000 2.350 158 V HA 0.430 4.550 4.120 0.001 0.000 0.285 158 V C -0.293 175.728 176.094 -0.122 0.000 1.014 158 V CA -0.917 61.300 62.300 -0.137 0.000 0.831 158 V CB 0.841 32.596 31.823 -0.112 0.000 1.000 158 V HN 0.873 nan 8.190 nan 0.000 0.433 159 N N 5.583 124.229 118.700 -0.090 0.000 2.443 159 N HA 0.600 5.341 4.740 0.001 0.000 0.295 159 N C -2.733 172.744 175.510 -0.055 0.000 1.076 159 N CA -1.448 51.566 53.050 -0.061 0.000 0.919 159 N CB 2.112 40.564 38.487 -0.058 0.000 1.176 159 N HN 0.418 nan 8.380 nan 0.000 0.487 160 P HA 0.062 nan 4.420 nan 0.000 0.279 160 P C -0.883 176.433 177.300 0.026 0.000 1.252 160 P CA -0.139 62.944 63.100 -0.027 0.000 0.811 160 P CB 0.461 32.136 31.700 -0.041 0.000 1.035 161 H N 1.060 120.080 119.070 -0.083 0.000 2.690 161 H HA 0.405 4.961 4.556 0.002 0.000 0.365 161 H C -0.446 174.850 175.328 -0.052 0.000 1.142 161 H CA -0.870 55.122 56.048 -0.093 0.000 1.417 161 H CB -0.041 29.652 29.762 -0.116 0.000 1.446 161 H HN 0.474 nan 8.280 nan 0.000 0.599 162 A N 4.201 127.181 122.820 0.266 0.000 2.483 162 A HA 0.148 4.469 4.320 0.001 0.000 0.238 162 A C 0.850 178.531 177.584 0.161 0.000 1.070 162 A CA 0.040 52.156 52.037 0.131 0.000 0.770 162 A CB -0.512 18.489 19.000 0.000 0.000 1.008 162 A HN 0.859 nan 8.150 nan 0.000 0.497 163 F N 1.895 121.834 119.950 -0.019 0.000 2.149 163 F HA 0.026 4.555 4.527 0.002 0.000 0.294 163 F C 1.335 177.133 175.800 -0.004 0.000 1.095 163 F CA 1.726 59.712 58.000 -0.023 0.000 1.276 163 F CB -0.073 38.906 39.000 -0.036 0.000 1.023 163 F HN 0.450 nan 8.300 nan 0.000 0.480 164 T N 2.420 117.034 114.554 0.100 0.000 2.817 164 T HA 0.060 4.411 4.350 0.001 0.000 0.293 164 T C -0.275 174.404 174.700 -0.035 0.000 0.964 164 T CA -0.590 61.523 62.100 0.021 0.000 1.085 164 T CB 0.977 69.910 68.868 0.108 0.000 0.921 164 T HN -0.013 nan 8.240 nan 0.000 0.502 165 E N 1.727 121.895 120.200 -0.053 0.000 2.406 165 E HA 0.250 4.601 4.350 0.001 0.000 0.258 165 E C 1.236 177.832 176.600 -0.007 0.000 1.043 165 E CA 0.790 57.170 56.400 -0.033 0.000 0.929 165 E CB 0.318 29.999 29.700 -0.033 0.000 0.969 165 E HN 1.051 nan 8.360 nan 0.000 0.462 166 G N 2.929 111.728 108.800 -0.001 0.000 2.179 166 G HA2 -0.148 3.812 3.960 0.001 0.000 0.220 166 G HA3 -0.148 3.812 3.960 0.001 0.000 0.220 166 G C 0.612 175.523 174.900 0.018 0.000 0.990 166 G CA 0.087 45.206 45.100 0.033 0.000 0.646 166 G HN 1.227 nan 8.290 nan 0.000 0.517 167 G N -0.708 108.033 108.800 -0.098 0.000 2.757 167 G HA2 0.277 4.238 3.960 0.001 0.000 0.638 167 G HA3 0.277 4.238 3.960 0.001 0.000 0.638 167 G C -2.066 172.658 174.900 -0.294 0.000 1.344 167 G CA 0.107 44.968 45.100 -0.399 0.000 0.855 167 G HN 0.959 nan 8.290 nan 0.000 0.537 168 P HA 0.490 nan 4.420 nan 0.000 0.272 168 P C 0.439 177.745 177.300 0.010 0.000 1.230 168 P CA 0.571 63.590 63.100 -0.134 0.000 0.788 168 P CB 0.485 32.143 31.700 -0.070 0.000 0.949 169 A N 2.567 125.431 122.820 0.074 0.000 2.531 169 A HA 0.083 4.404 4.320 0.001 0.000 0.236 169 A C 0.265 177.989 177.584 0.234 0.000 1.062 169 A CA 0.432 52.560 52.037 0.152 0.000 0.760 169 A CB -0.521 18.566 19.000 0.145 0.000 0.995 169 A HN 0.563 nan 8.150 nan 0.000 0.501 170 Q N -0.512 119.480 119.800 0.321 0.000 2.416 170 Q HA 0.762 5.103 4.340 0.001 0.000 0.279 170 Q C -1.288 174.935 176.000 0.371 0.000 1.101 170 Q CA -0.496 55.542 55.803 0.393 0.000 0.830 170 Q CB 2.443 31.537 28.738 0.594 0.000 1.402 170 Q HN 0.842 nan 8.270 nan 0.000 0.445 171 F N -2.283 117.768 119.950 0.168 0.000 2.654 171 F HA 0.620 5.147 4.527 0.001 0.000 0.314 171 F C -1.758 173.848 175.800 -0.323 0.000 1.116 171 F CA -1.179 56.798 58.000 -0.040 0.000 1.017 171 F CB 0.398 39.366 39.000 -0.055 0.000 1.285 171 F HN 0.206 nan 8.300 nan 0.000 0.448 172 V N 1.738 121.546 119.914 -0.177 0.000 2.547 172 V HA 0.412 4.533 4.120 0.001 0.000 0.299 172 V C -0.205 175.750 176.094 -0.231 0.000 1.040 172 V CA -0.955 61.062 62.300 -0.473 0.000 0.913 172 V CB 1.540 33.195 31.823 -0.281 0.000 0.992 172 V HN 0.905 nan 8.190 nan 0.000 0.449 173 N N 1.793 120.339 118.700 -0.256 0.000 2.470 173 N HA 0.426 5.166 4.740 0.001 0.000 0.268 173 N C 0.145 175.518 175.510 -0.229 0.000 1.136 173 N CA -0.232 52.717 53.050 -0.169 0.000 0.961 173 N CB 0.807 39.233 38.487 -0.102 0.000 1.067 173 N HN 0.997 nan 8.380 nan 0.000 0.468 174 A N 2.719 125.374 122.820 -0.276 0.000 2.671 174 A HA 0.107 4.428 4.320 0.001 0.000 0.306 174 A C 1.155 178.540 177.584 -0.333 0.000 1.473 174 A CA -0.414 51.380 52.037 -0.406 0.000 1.155 174 A CB -0.479 18.219 19.000 -0.503 0.000 1.123 174 A HN 0.805 nan 8.150 nan 0.000 0.545 175 T N -1.456 112.923 114.554 -0.293 0.000 3.060 175 T HA 0.353 4.703 4.350 0.001 0.000 0.249 175 T C 0.608 175.249 174.700 -0.098 0.000 1.079 175 T CA 0.565 62.583 62.100 -0.138 0.000 1.013 175 T CB -0.425 68.352 68.868 -0.151 0.000 0.975 175 T HN 1.442 nan 8.240 nan 0.000 0.518 176 S N -0.693 114.839 115.700 -0.280 0.000 2.627 176 S HA 0.400 4.871 4.470 0.001 0.000 0.268 176 S C 0.007 174.465 174.600 -0.236 0.000 1.130 176 S CA -1.078 57.052 58.200 -0.118 0.000 0.819 176 S CB 1.366 64.498 63.200 -0.112 0.000 1.100 176 S HN 0.016 nan 8.310 nan 0.000 0.465 177 K N 0.649 121.047 120.400 -0.004 0.000 2.097 177 K HA -0.032 4.289 4.320 0.001 0.000 0.205 177 K C 1.847 178.397 176.600 -0.084 0.000 1.050 177 K CA 1.360 57.654 56.287 0.012 0.000 0.938 177 K CB -0.257 32.293 32.500 0.084 0.000 0.718 177 K HN 0.706 nan 8.250 nan 0.000 0.442 178 E N 0.806 120.899 120.200 -0.177 0.000 2.038 178 E HA -0.184 4.167 4.350 0.001 0.000 0.195 178 E C 2.009 178.455 176.600 -0.257 0.000 1.000 178 E CA 1.295 57.483 56.400 -0.353 0.000 0.803 178 E CB 0.149 29.466 29.700 -0.638 0.000 0.750 178 E HN 0.016 nan 8.360 nan 0.000 0.448 179 V N 0.370 120.185 119.914 -0.164 0.000 2.307 179 V HA -0.229 3.892 4.120 0.001 0.000 0.245 179 V C 2.401 178.606 176.094 0.184 0.000 1.045 179 V CA 1.290 63.637 62.300 0.078 0.000 1.024 179 V CB -0.309 31.436 31.823 -0.130 0.000 0.651 179 V HN 0.183 nan 8.190 nan 0.000 0.449 180 V N -0.198 119.700 119.914 -0.026 0.000 2.324 180 V HA -0.329 3.792 4.120 0.001 0.000 0.250 180 V C 2.445 178.608 176.094 0.116 0.000 1.060 180 V CA 2.339 64.649 62.300 0.017 0.000 1.042 180 V CB -0.581 31.173 31.823 -0.116 0.000 0.650 180 V HN 0.609 nan 8.190 nan 0.000 0.450 181 E N -1.510 118.734 120.200 0.073 0.000 2.072 181 E HA -0.271 4.080 4.350 0.001 0.000 0.191 181 E C 1.907 178.555 176.600 0.080 0.000 0.985 181 E CA 1.591 58.011 56.400 0.033 0.000 0.801 181 E CB -0.205 29.505 29.700 0.017 0.000 0.750 181 E HN 0.779 nan 8.360 nan 0.000 0.452 182 W N 1.261 122.572 121.300 0.018 0.000 2.355 182 W HA -0.216 4.445 4.660 0.001 0.000 0.309 182 W C 2.256 178.795 176.519 0.033 0.000 1.206 182 W CA 2.153 59.560 57.345 0.103 0.000 1.284 182 W CB -0.423 29.264 29.460 0.378 0.000 1.145 182 W HN 0.036 nan 8.180 nan 0.000 0.502 183 A N 1.023 123.994 122.820 0.252 0.000 1.883 183 A HA -0.159 4.162 4.320 0.001 0.000 0.217 183 A C 2.124 179.654 177.584 -0.089 0.000 1.186 183 A CA 2.939 54.988 52.037 0.021 0.000 0.624 183 A CB -1.673 17.520 19.000 0.323 0.000 0.822 183 A HN 0.523 nan 8.150 nan 0.000 0.444 184 A N -0.664 122.023 122.820 -0.221 0.000 1.933 184 A HA -0.179 4.141 4.320 0.001 0.000 0.218 184 A C 2.126 179.411 177.584 -0.498 0.000 1.175 184 A CA 1.924 53.504 52.037 -0.761 0.000 0.628 184 A CB -0.425 18.022 19.000 -0.922 0.000 0.814 184 A HN 0.549 nan 8.150 nan 0.000 0.444 185 K N -0.830 119.304 120.400 -0.443 0.000 2.148 185 K HA 0.064 4.385 4.320 0.001 0.000 0.204 185 K C 1.313 177.712 176.600 -0.335 0.000 1.050 185 K CA 1.019 57.007 56.287 -0.499 0.000 0.942 185 K CB -0.185 32.015 32.500 -0.500 0.000 0.724 185 K HN 0.476 nan 8.250 nan 0.000 0.446 186 L N -0.649 120.354 121.223 -0.366 0.000 2.592 186 L HA 0.151 4.491 4.340 0.001 0.000 0.227 186 L C 0.948 177.731 176.870 -0.146 0.000 1.127 186 L CA 0.185 54.844 54.840 -0.302 0.000 0.884 186 L CB 0.404 42.139 42.059 -0.540 0.000 1.065 186 L HN 0.354 nan 8.230 nan 0.000 0.457 187 G N 0.751 109.486 108.800 -0.107 0.000 2.153 187 G HA2 -0.274 3.687 3.960 0.001 0.000 0.252 187 G HA3 -0.274 3.687 3.960 0.001 0.000 0.252 187 G C 0.212 175.194 174.900 0.136 0.000 0.994 187 G CA 0.015 45.131 45.100 0.027 0.000 0.698 187 G HN 0.254 nan 8.290 nan 0.000 0.521 188 L N 0.236 121.544 121.223 0.141 0.000 2.418 188 L HA 0.513 4.854 4.340 0.001 0.000 0.265 188 L C -1.852 175.172 176.870 0.256 0.000 1.143 188 L CA -2.267 52.683 54.840 0.184 0.000 0.809 188 L CB 0.753 42.892 42.059 0.133 0.000 1.124 188 L HN -0.113 nan 8.230 nan 0.000 0.456 189 P HA 0.404 nan 4.420 nan 0.000 0.281 189 P C -0.836 176.515 177.300 0.084 0.000 1.249 189 P CA -0.388 62.772 63.100 0.100 0.000 0.810 189 P CB 1.046 32.773 31.700 0.045 0.000 1.008 190 L N 0.712 121.914 121.223 -0.035 0.000 2.331 190 L HA 0.657 4.998 4.340 0.001 0.000 0.268 190 L C -0.059 176.525 176.870 -0.478 0.000 1.015 190 L CA -1.170 53.406 54.840 -0.441 0.000 0.807 190 L CB 1.695 42.972 42.059 -1.304 0.000 1.293 190 L HN 0.055 nan 8.230 nan 0.000 0.451 191 V N 1.317 120.972 119.914 -0.432 0.000 2.350 191 V HA 0.430 4.551 4.120 0.001 0.000 0.285 191 V C -0.823 175.060 176.094 -0.351 0.000 1.014 191 V CA -0.313 61.781 62.300 -0.343 0.000 0.831 191 V CB 0.976 32.699 31.823 -0.166 0.000 1.000 191 V HN 0.385 nan 8.190 nan 0.000 0.433 192 F N 6.266 126.134 119.950 -0.137 0.000 2.427 192 F HA 0.579 5.106 4.527 0.001 0.000 0.352 192 F C 1.006 176.761 175.800 -0.075 0.000 1.100 192 F CA -0.431 57.517 58.000 -0.088 0.000 1.191 192 F CB 0.904 39.852 39.000 -0.085 0.000 1.128 192 F HN 0.452 nan 8.300 nan 0.000 0.533 193 R N 4.337 124.906 120.500 0.115 0.000 2.340 193 R HA 0.084 4.424 4.340 0.001 0.000 0.300 193 R C 0.908 177.160 176.300 -0.079 0.000 1.069 193 R CA -0.609 55.476 56.100 -0.024 0.000 0.984 193 R CB 0.370 30.615 30.300 -0.091 0.000 1.003 193 R HN 0.875 nan 8.270 nan 0.000 0.459 194 W N 3.623 124.893 121.300 -0.051 0.000 2.364 194 W HA -0.168 4.493 4.660 0.001 0.000 0.281 194 W C 0.079 176.598 176.519 -0.001 0.000 1.219 194 W CA 1.367 58.687 57.345 -0.041 0.000 1.220 194 W CB -0.536 28.896 29.460 -0.047 0.000 1.127 194 W HN 0.649 nan 8.180 nan 0.000 0.556 195 D N -0.183 119.530 120.400 -1.146 0.000 2.349 195 D HA -0.049 4.592 4.640 0.001 0.000 0.224 195 D C -0.118 175.964 176.300 -0.364 0.000 1.029 195 D CA 0.341 53.790 54.000 -0.919 0.000 0.879 195 D CB -0.511 39.653 40.800 -1.060 0.000 0.906 195 D HN -0.040 nan 8.370 nan 0.000 0.528 196 D N 0.524 120.787 120.400 -0.229 0.000 2.332 196 D HA 0.173 4.814 4.640 0.001 0.000 0.252 196 D C 0.293 176.515 176.300 -0.130 0.000 1.050 196 D CA -0.343 53.582 54.000 -0.126 0.000 0.970 196 D CB 1.933 42.715 40.800 -0.031 0.000 1.141 196 D HN 0.112 nan 8.370 nan 0.000 0.485 197 S N 0.798 116.415 115.700 -0.139 0.000 2.614 197 S HA 0.124 4.595 4.470 0.001 0.000 0.265 197 S C 1.048 175.570 174.600 -0.129 0.000 1.303 197 S CA -0.479 57.642 58.200 -0.131 0.000 1.000 197 S CB 0.903 64.022 63.200 -0.135 0.000 0.935 197 S HN 0.278 nan 8.310 nan 0.000 0.551 198 N N 1.202 119.832 118.700 -0.117 0.000 2.289 198 N HA -0.041 4.700 4.740 0.001 0.000 0.184 198 N C 1.812 177.234 175.510 -0.146 0.000 1.016 198 N CA 1.423 54.397 53.050 -0.127 0.000 0.872 198 N CB -0.945 37.479 38.487 -0.106 0.000 0.973 198 N HN 0.798 nan 8.380 nan 0.000 0.433 199 A N 0.369 123.106 122.820 -0.139 0.000 1.897 199 A HA -0.115 4.206 4.320 0.001 0.000 0.215 199 A C 2.213 179.682 177.584 -0.191 0.000 1.181 199 A CA 1.188 53.140 52.037 -0.141 0.000 0.620 199 A CB -0.481 18.449 19.000 -0.116 0.000 0.821 199 A HN 0.203 nan 8.150 nan 0.000 0.443 200 Q N 0.253 119.910 119.800 -0.238 0.000 2.050 200 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 200 Q C 2.170 177.897 176.000 -0.455 0.000 0.980 200 Q CA 1.925 57.482 55.803 -0.409 0.000 0.840 200 Q CB -0.286 28.217 28.738 -0.391 0.000 0.898 200 Q HN 0.665 nan 8.270 nan 0.000 0.424 201 R N -0.046 120.303 120.500 -0.252 0.000 2.083 201 R HA -0.173 4.167 4.340 0.001 0.000 0.237 201 R C 2.391 178.544 176.300 -0.245 0.000 1.137 201 R CA 1.719 57.714 56.100 -0.175 0.000 0.951 201 R CB -0.371 29.776 30.300 -0.255 0.000 0.851 201 R HN 0.161 nan 8.270 nan 0.000 0.434 202 K N 1.088 121.347 120.400 -0.234 0.000 2.063 202 K HA -0.227 4.094 4.320 0.001 0.000 0.208 202 K C 2.059 178.613 176.600 -0.076 0.000 1.048 202 K CA 1.716 57.897 56.287 -0.177 0.000 0.928 202 K CB -0.007 32.408 32.500 -0.141 0.000 0.713 202 K HN 0.177 nan 8.250 nan 0.000 0.442 203 E N -0.828 119.319 120.200 -0.088 0.000 2.038 203 E HA -0.230 4.121 4.350 0.001 0.000 0.195 203 E C 1.798 178.488 176.600 0.149 0.000 1.000 203 E CA 1.397 57.784 56.400 -0.022 0.000 0.803 203 E CB -0.129 29.494 29.700 -0.129 0.000 0.750 203 E HN 0.317 nan 8.360 nan 0.000 0.448 204 Y N 0.294 120.645 120.300 0.085 0.000 2.097 204 Y HA -0.211 4.339 4.550 0.001 0.000 0.282 204 Y C 2.404 178.458 175.900 0.257 0.000 1.152 204 Y CA 1.000 59.207 58.100 0.179 0.000 1.136 204 Y CB -1.304 37.306 38.460 0.249 0.000 0.975 204 Y HN 0.180 nan 8.280 nan 0.000 0.498 205 A N -0.009 123.040 122.820 0.382 0.000 1.917 205 A HA -0.170 4.150 4.320 0.001 0.000 0.219 205 A C 2.679 180.436 177.584 0.288 0.000 1.182 205 A CA 2.037 54.256 52.037 0.305 0.000 0.633 205 A CB -1.430 17.555 19.000 -0.025 0.000 0.819 205 A HN 0.480 nan 8.150 nan 0.000 0.448 206 G N -0.444 108.470 108.800 0.190 0.000 2.402 206 G HA2 -0.074 3.886 3.960 0.001 0.000 0.216 206 G HA3 -0.074 3.886 3.960 0.001 0.000 0.216 206 G C 1.466 176.507 174.900 0.234 0.000 1.162 206 G CA 1.088 46.294 45.100 0.177 0.000 0.777 206 G HN 0.467 nan 8.290 nan 0.000 0.539 207 L N -0.226 121.135 121.223 0.232 0.000 1.989 207 L HA -0.094 4.247 4.340 0.001 0.000 0.211 207 L C 2.494 179.498 176.870 0.223 0.000 1.071 207 L CA 2.019 56.983 54.840 0.206 0.000 0.749 207 L CB -1.044 41.141 42.059 0.211 0.000 0.890 207 L HN 0.333 nan 8.230 nan 0.000 0.431 208 Y N -0.341 120.068 120.300 0.181 0.000 2.102 208 Y HA -0.386 4.165 4.550 0.001 0.000 0.280 208 Y C 2.850 178.872 175.900 0.205 0.000 1.178 208 Y CA 2.396 60.602 58.100 0.178 0.000 1.146 208 Y CB -0.604 37.983 38.460 0.212 0.000 0.968 208 Y HN 0.575 nan 8.280 nan 0.000 0.504 209 H N -0.676 118.616 119.070 0.370 0.000 2.352 209 H HA -0.138 4.419 4.556 0.001 0.000 0.299 209 H C 2.069 177.467 175.328 0.117 0.000 1.097 209 H CA 2.248 58.452 56.048 0.259 0.000 1.311 209 H CB 0.001 29.904 29.762 0.235 0.000 1.377 209 H HN 0.326 nan 8.280 nan 0.000 0.504 210 E N -0.613 119.685 120.200 0.163 0.000 2.072 210 E HA -0.066 4.285 4.350 0.001 0.000 0.190 210 E C 2.405 179.020 176.600 0.025 0.000 0.982 210 E CA 0.945 57.389 56.400 0.074 0.000 0.803 210 E CB -0.101 29.669 29.700 0.115 0.000 0.755 210 E HN 0.295 nan 8.360 nan 0.000 0.453 211 V N 0.570 120.488 119.914 0.007 0.000 2.358 211 V HA -0.229 3.892 4.120 0.001 0.000 0.246 211 V C 2.182 178.275 176.094 -0.001 0.000 1.047 211 V CA 1.688 63.990 62.300 0.003 0.000 1.035 211 V CB -0.743 31.023 31.823 -0.096 0.000 0.658 211 V HN 0.347 nan 8.190 nan 0.000 0.452 212 A N -0.725 121.977 122.820 -0.196 0.000 1.865 212 A HA -0.288 4.033 4.320 0.001 0.000 0.217 212 A C 2.182 179.720 177.584 -0.076 0.000 1.191 212 A CA 1.989 53.893 52.037 -0.221 0.000 0.623 212 A CB -0.526 18.235 19.000 -0.398 0.000 0.826 212 A HN 0.601 nan 8.150 nan 0.000 0.444 213 Q N -0.856 118.875 119.800 -0.115 0.000 2.084 213 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 213 Q C 2.389 178.363 176.000 -0.043 0.000 0.978 213 Q CA 1.391 57.133 55.803 -0.103 0.000 0.844 213 Q CB -0.402 28.222 28.738 -0.190 0.000 0.898 213 Q HN 0.681 nan 8.270 nan 0.000 0.426 214 A N 0.585 123.397 122.820 -0.014 0.000 2.070 214 A HA -0.169 4.152 4.320 0.001 0.000 0.220 214 A C 0.925 178.425 177.584 -0.141 0.000 1.159 214 A CA 1.305 53.310 52.037 -0.053 0.000 0.656 214 A CB -0.470 18.506 19.000 -0.041 0.000 0.800 214 A HN 0.350 nan 8.150 nan 0.000 0.453 215 H N -1.478 117.547 119.070 -0.075 0.000 2.519 215 H HA 0.380 4.937 4.556 0.001 0.000 0.289 215 H C 1.518 176.811 175.328 -0.058 0.000 1.040 215 H CA 0.296 56.304 56.048 -0.067 0.000 1.165 215 H CB 0.003 29.716 29.762 -0.082 0.000 1.462 215 H HN 0.524 nan 8.280 nan 0.000 0.555 216 G N 0.211 109.017 108.800 0.011 0.000 2.162 216 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 216 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 216 G C 0.265 175.168 174.900 0.006 0.000 0.976 216 G CA 0.397 45.497 45.100 -0.000 0.000 0.655 216 G HN 0.285 nan 8.290 nan 0.000 0.533 217 V N 0.975 120.892 119.914 0.006 0.000 2.715 217 V HA 0.352 4.473 4.120 0.001 0.000 0.299 217 V C 0.658 176.755 176.094 0.005 0.000 1.054 217 V CA 0.304 62.605 62.300 0.003 0.000 1.077 217 V CB 1.675 33.487 31.823 -0.019 0.000 0.972 217 V HN 0.346 nan 8.190 nan 0.000 0.484 218 D N 3.218 123.631 120.400 0.022 0.000 2.500 218 D HA 0.156 4.797 4.640 0.001 0.000 0.219 218 D C 0.970 177.297 176.300 0.044 0.000 1.137 218 D CA -0.245 53.770 54.000 0.026 0.000 0.946 218 D CB 1.133 41.947 40.800 0.024 0.000 1.022 218 D HN 0.363 nan 8.370 nan 0.000 0.518 219 V N 2.055 122.001 119.914 0.053 0.000 2.720 219 V HA -0.185 3.936 4.120 0.001 0.000 0.256 219 V C 2.021 178.156 176.094 0.069 0.000 1.082 219 V CA 1.967 64.327 62.300 0.099 0.000 1.101 219 V CB -0.981 30.928 31.823 0.144 0.000 0.693 219 V HN 0.481 nan 8.190 nan 0.000 0.479 220 S N 0.126 115.859 115.700 0.056 0.000 2.399 220 S HA -0.271 4.199 4.470 0.001 0.000 0.231 220 S C 1.880 176.490 174.600 0.017 0.000 1.022 220 S CA 1.770 59.996 58.200 0.042 0.000 0.983 220 S CB -0.568 62.657 63.200 0.041 0.000 0.803 220 S HN 0.614 nan 8.310 nan 0.000 0.480 221 Q N 0.502 120.310 119.800 0.014 0.000 2.360 221 Q HA 0.402 4.743 4.340 0.001 0.000 0.202 221 Q C -0.487 175.500 176.000 -0.022 0.000 0.915 221 Q CA -0.016 55.789 55.803 0.003 0.000 0.943 221 Q CB 0.594 29.341 28.738 0.016 0.000 1.064 221 Q HN 0.455 nan 8.270 nan 0.000 0.511 222 V N 1.600 121.482 119.914 -0.055 0.000 2.432 222 V HA 0.264 4.384 4.120 0.001 0.000 0.271 222 V C 0.237 176.176 176.094 -0.259 0.000 1.046 222 V CA -0.185 62.021 62.300 -0.158 0.000 0.945 222 V CB 1.220 32.941 31.823 -0.169 0.000 0.992 222 V HN 0.100 nan 8.190 nan 0.000 0.471 223 R N 4.185 124.557 120.500 -0.213 0.000 2.575 223 R HA 0.335 4.676 4.340 0.001 0.000 0.281 223 R C -0.459 175.739 176.300 -0.169 0.000 1.272 223 R CA -0.630 55.367 56.100 -0.172 0.000 1.417 223 R CB 0.303 30.548 30.300 -0.092 0.000 1.121 223 R HN 0.734 nan 8.270 nan 0.000 0.583 224 H N 1.648 120.647 119.070 -0.119 0.000 2.690 224 H HA 0.169 4.726 4.556 0.001 0.000 0.365 224 H C 0.336 175.570 175.328 -0.156 0.000 1.142 224 H CA 0.305 56.240 56.048 -0.188 0.000 1.417 224 H CB 0.979 30.678 29.762 -0.105 0.000 1.446 224 H HN 0.175 nan 8.280 nan 0.000 0.599 225 K N 1.002 121.336 120.400 -0.109 0.000 2.211 225 K HA 0.538 4.859 4.320 0.001 0.000 0.237 225 K C -0.713 175.870 176.600 -0.027 0.000 1.002 225 K CA -1.011 55.177 56.287 -0.166 0.000 0.885 225 K CB 1.914 34.152 32.500 -0.438 0.000 1.136 225 K HN 0.238 nan 8.250 nan 0.000 0.448 226 L N -0.055 121.149 121.223 -0.031 0.000 2.464 226 L HA 0.382 4.723 4.340 0.001 0.000 0.266 226 L C -0.974 175.868 176.870 -0.047 0.000 0.965 226 L CA -0.079 54.785 54.840 0.040 0.000 0.833 226 L CB 2.166 44.271 42.059 0.077 0.000 1.296 226 L HN 0.763 nan 8.230 nan 0.000 0.405 227 T N 2.893 117.409 114.554 -0.065 0.000 2.902 227 T HA 0.813 5.164 4.350 0.001 0.000 0.283 227 T C -0.344 174.406 174.700 0.084 0.000 1.009 227 T CA -0.675 61.325 62.100 -0.167 0.000 1.051 227 T CB 1.256 69.764 68.868 -0.600 0.000 0.999 227 T HN 0.592 nan 8.240 nan 0.000 0.474 228 L N 1.619 122.952 121.223 0.184 0.000 2.466 228 L HA 0.508 4.848 4.340 0.001 0.000 0.258 228 L C -0.661 176.228 176.870 0.031 0.000 0.973 228 L CA -1.236 53.691 54.840 0.146 0.000 0.826 228 L CB 2.223 44.304 42.059 0.035 0.000 1.372 228 L HN 0.526 nan 8.230 nan 0.000 0.409 229 L N 2.155 123.320 121.223 -0.097 0.000 2.375 229 L HA 0.604 4.944 4.340 0.001 0.000 0.271 229 L C -0.680 175.980 176.870 -0.351 0.000 1.107 229 L CA -0.870 53.757 54.840 -0.356 0.000 0.806 229 L CB 1.698 43.551 42.059 -0.343 0.000 1.146 229 L HN 0.239 nan 8.230 nan 0.000 0.447 230 V N 2.250 121.855 119.914 -0.515 0.000 2.483 230 V HA 0.418 4.538 4.120 0.001 0.000 0.297 230 V C -0.476 175.432 176.094 -0.310 0.000 1.027 230 V CA -0.569 61.468 62.300 -0.438 0.000 0.855 230 V CB 1.682 33.077 31.823 -0.715 0.000 0.995 230 V HN 0.754 nan 8.190 nan 0.000 0.424 231 N N 4.157 122.749 118.700 -0.179 0.000 2.621 231 N HA 0.309 5.050 4.740 0.001 0.000 0.271 231 N C -1.089 174.389 175.510 -0.053 0.000 1.181 231 N CA -0.336 52.643 53.050 -0.120 0.000 0.805 231 N CB 1.945 40.340 38.487 -0.153 0.000 1.351 231 N HN 0.764 nan 8.380 nan 0.000 0.539 232 Q N 1.609 121.408 119.800 -0.001 0.000 2.282 232 Q HA 0.512 4.852 4.340 0.001 0.000 0.260 232 Q C -0.736 175.283 176.000 0.031 0.000 0.964 232 Q CA -0.855 54.969 55.803 0.035 0.000 0.880 232 Q CB 2.266 31.066 28.738 0.104 0.000 1.286 232 Q HN 0.409 nan 8.270 nan 0.000 0.445 233 N N 0.509 119.228 118.700 0.032 0.000 2.331 233 N HA 0.124 4.864 4.740 0.001 0.000 0.280 233 N C 0.381 175.909 175.510 0.031 0.000 1.155 233 N CA -0.368 52.695 53.050 0.023 0.000 0.822 233 N CB 2.140 40.630 38.487 0.006 0.000 1.619 233 N HN 0.363 nan 8.380 nan 0.000 0.476 234 V N -0.469 119.459 119.914 0.024 0.000 2.380 234 V HA -0.128 3.993 4.120 0.001 0.000 0.251 234 V C 0.717 176.824 176.094 0.020 0.000 1.063 234 V CA 1.748 64.062 62.300 0.022 0.000 1.055 234 V CB -0.733 31.098 31.823 0.012 0.000 0.657 234 V HN 0.726 nan 8.190 nan 0.000 0.455 235 D N 0.681 121.090 120.400 0.015 0.000 2.473 235 D HA 0.425 5.065 4.640 0.001 0.000 0.226 235 D C 1.370 177.677 176.300 0.011 0.000 1.089 235 D CA 0.288 54.295 54.000 0.012 0.000 0.883 235 D CB 0.899 41.705 40.800 0.010 0.000 1.029 235 D HN 0.106 nan 8.370 nan 0.000 0.517 236 G N 3.119 111.926 108.800 0.012 0.000 2.507 236 G HA2 -0.339 3.622 3.960 0.001 0.000 0.221 236 G HA3 -0.339 3.622 3.960 0.001 0.000 0.221 236 G C 1.329 176.232 174.900 0.004 0.000 1.119 236 G CA 0.764 45.867 45.100 0.006 0.000 0.751 236 G HN 0.527 nan 8.290 nan 0.000 0.574 237 E N 0.251 120.455 120.200 0.007 0.000 2.072 237 E HA 0.079 4.430 4.350 0.001 0.000 0.191 237 E C 2.797 179.403 176.600 0.010 0.000 0.985 237 E CA 1.099 57.504 56.400 0.009 0.000 0.801 237 E CB -0.302 29.404 29.700 0.011 0.000 0.750 237 E HN 0.348 nan 8.360 nan 0.000 0.452 238 A N 0.594 123.419 122.820 0.009 0.000 1.972 238 A HA -0.081 4.240 4.320 0.001 0.000 0.219 238 A C 2.316 179.902 177.584 0.004 0.000 1.169 238 A CA 1.652 53.695 52.037 0.009 0.000 0.635 238 A CB -0.722 18.282 19.000 0.008 0.000 0.810 238 A HN 0.355 nan 8.150 nan 0.000 0.446 239 A N 0.067 122.885 122.820 -0.002 0.000 1.877 239 A HA -0.167 4.154 4.320 0.001 0.000 0.216 239 A C 2.242 179.817 177.584 -0.015 0.000 1.186 239 A CA 1.560 53.588 52.037 -0.015 0.000 0.620 239 A CB -0.468 18.522 19.000 -0.018 0.000 0.822 239 A HN 0.542 nan 8.150 nan 0.000 0.443 240 R N -0.509 119.988 120.500 -0.004 0.000 2.081 240 R HA -0.071 4.270 4.340 0.001 0.000 0.235 240 R C 2.488 178.804 176.300 0.026 0.000 1.131 240 R CA 1.170 57.274 56.100 0.006 0.000 0.960 240 R CB -0.492 29.812 30.300 0.007 0.000 0.856 240 R HN 0.523 nan 8.270 nan 0.000 0.436 241 A N 1.212 124.049 122.820 0.028 0.000 1.865 241 A HA -0.257 4.064 4.320 0.001 0.000 0.217 241 A C 2.079 179.695 177.584 0.054 0.000 1.191 241 A CA 1.712 53.775 52.037 0.043 0.000 0.623 241 A CB -0.517 18.503 19.000 0.033 0.000 0.826 241 A HN 0.442 nan 8.150 nan 0.000 0.444 242 E N -0.269 119.951 120.200 0.034 0.000 2.072 242 E HA -0.096 4.255 4.350 0.001 0.000 0.191 242 E C 2.114 178.750 176.600 0.059 0.000 0.985 242 E CA 0.988 57.410 56.400 0.037 0.000 0.801 242 E CB -0.257 29.442 29.700 -0.000 0.000 0.750 242 E HN 0.517 nan 8.360 nan 0.000 0.452 243 A N 1.702 124.538 122.820 0.027 0.000 1.930 243 A HA -0.188 4.133 4.320 0.001 0.000 0.217 243 A C 2.204 179.879 177.584 0.153 0.000 1.175 243 A CA 1.478 53.542 52.037 0.046 0.000 0.627 243 A CB -0.575 18.420 19.000 -0.008 0.000 0.815 243 A HN 0.271 nan 8.150 nan 0.000 0.443 244 R N -0.154 120.419 120.500 0.122 0.000 2.073 244 R HA -0.102 4.239 4.340 0.001 0.000 0.234 244 R C 1.773 178.193 176.300 0.200 0.000 1.134 244 R CA 1.940 58.130 56.100 0.151 0.000 0.952 244 R CB -0.465 29.908 30.300 0.121 0.000 0.850 244 R HN 0.272 nan 8.270 nan 0.000 0.433 245 V N 0.454 120.475 119.914 0.179 0.000 2.490 245 V HA -0.235 3.886 4.120 0.001 0.000 0.250 245 V C 2.029 178.262 176.094 0.232 0.000 1.061 245 V CA 1.771 64.181 62.300 0.184 0.000 1.064 245 V CB -0.769 31.140 31.823 0.144 0.000 0.670 245 V HN 0.428 nan 8.190 nan 0.000 0.461 246 Y N 0.144 120.516 120.300 0.121 0.000 2.373 246 Y HA -0.047 4.503 4.550 0.001 0.000 0.293 246 Y C 1.957 178.017 175.900 0.267 0.000 1.129 246 Y CA 1.415 59.612 58.100 0.162 0.000 1.226 246 Y CB 0.074 38.581 38.460 0.079 0.000 1.000 246 Y HN 0.173 nan 8.280 nan 0.000 0.549 247 L N -0.408 121.028 121.223 0.356 0.000 2.585 247 L HA 0.062 4.403 4.340 0.001 0.000 0.226 247 L C 1.989 179.083 176.870 0.375 0.000 1.113 247 L CA 0.235 55.306 54.840 0.385 0.000 0.876 247 L CB -0.185 42.105 42.059 0.385 0.000 1.072 247 L HN 0.163 nan 8.230 nan 0.000 0.468 248 E N 1.199 121.580 120.200 0.301 0.000 2.045 248 E HA -0.343 4.007 4.350 0.001 0.000 0.212 248 E C 1.921 178.705 176.600 0.306 0.000 1.039 248 E CA 2.233 58.833 56.400 0.333 0.000 0.860 248 E CB 0.044 29.881 29.700 0.228 0.000 0.776 248 E HN 0.358 nan 8.360 nan 0.000 0.467 249 E N -1.079 119.225 120.200 0.174 0.000 2.204 249 E HA -0.183 4.167 4.350 0.001 0.000 0.195 249 E C 1.766 178.443 176.600 0.129 0.000 0.990 249 E CA 0.881 57.343 56.400 0.104 0.000 0.821 249 E CB -0.159 29.547 29.700 0.010 0.000 0.750 249 E HN 0.320 nan 8.360 nan 0.000 0.477 250 F N -0.204 119.775 119.950 0.047 0.000 2.206 250 F HA -0.124 4.404 4.527 0.001 0.000 0.298 250 F C 1.799 177.740 175.800 0.235 0.000 1.090 250 F CA 0.832 58.897 58.000 0.107 0.000 1.323 250 F CB -0.092 39.037 39.000 0.214 0.000 1.028 250 F HN -0.152 nan 8.300 nan 0.000 0.492 251 V N 0.605 120.703 119.914 0.306 0.000 2.453 251 V HA -0.221 3.900 4.120 0.001 0.000 0.247 251 V C 2.504 178.719 176.094 0.201 0.000 1.048 251 V CA 1.989 64.422 62.300 0.222 0.000 1.049 251 V CB -0.615 31.325 31.823 0.195 0.000 0.672 251 V HN 0.226 nan 8.190 nan 0.000 0.457 252 R N -0.077 120.572 120.500 0.247 0.000 2.096 252 R HA -0.166 4.175 4.340 0.001 0.000 0.235 252 R C 2.429 178.750 176.300 0.036 0.000 1.127 252 R CA 1.786 57.988 56.100 0.170 0.000 0.968 252 R CB -0.221 30.150 30.300 0.117 0.000 0.861 252 R HN 0.741 nan 8.270 nan 0.000 0.440 253 E N -0.520 119.656 120.200 -0.041 0.000 2.021 253 E HA -0.083 4.268 4.350 0.001 0.000 0.189 253 E C 1.467 177.924 176.600 -0.239 0.000 0.980 253 E CA 1.376 57.707 56.400 -0.116 0.000 0.803 253 E CB -0.065 29.584 29.700 -0.086 0.000 0.766 253 E HN 0.102 nan 8.360 nan 0.000 0.449 254 S N -0.737 114.679 115.700 -0.474 0.000 2.489 254 S HA -0.012 4.459 4.470 0.001 0.000 0.228 254 S C -0.058 173.964 174.600 -0.963 0.000 0.995 254 S CA 0.399 58.168 58.200 -0.718 0.000 0.934 254 S CB -0.055 62.499 63.200 -1.076 0.000 0.771 254 S HN 0.348 nan 8.310 nan 0.000 0.522 255 Y N 0.475 120.634 120.300 -0.236 0.000 2.629 255 Y HA 0.227 4.778 4.550 0.001 0.000 0.282 255 Y C 1.564 177.436 175.900 -0.047 0.000 0.994 255 Y CA -0.693 57.333 58.100 -0.124 0.000 1.126 255 Y CB -0.239 38.149 38.460 -0.119 0.000 1.187 255 Y HN 0.152 nan 8.280 nan 0.000 0.600 256 S N -0.959 114.742 115.700 0.002 0.000 2.420 256 S HA -0.236 4.235 4.470 0.001 0.000 0.237 256 S C 0.858 175.483 174.600 0.041 0.000 1.023 256 S CA 1.656 59.871 58.200 0.025 0.000 0.991 256 S CB -0.377 62.813 63.200 -0.018 0.000 0.792 256 S HN 0.606 nan 8.310 nan 0.000 0.488 257 N N 0.754 119.473 118.700 0.032 0.000 2.380 257 N HA 0.304 5.045 4.740 0.001 0.000 0.255 257 N C -0.501 175.041 175.510 0.054 0.000 1.158 257 N CA -0.068 53.001 53.050 0.033 0.000 0.878 257 N CB 1.024 39.516 38.487 0.007 0.000 1.138 257 N HN 0.189 nan 8.380 nan 0.000 0.509 258 T N -0.512 114.093 114.554 0.084 0.000 2.868 258 T HA 0.082 4.433 4.350 0.001 0.000 0.306 258 T C -1.717 173.037 174.700 0.090 0.000 1.224 258 T CA -0.773 61.374 62.100 0.079 0.000 1.012 258 T CB 1.323 70.243 68.868 0.087 0.000 1.221 258 T HN 0.093 nan 8.240 nan 0.000 0.499 259 D N 1.966 122.405 120.400 0.065 0.000 2.451 259 D HA 0.054 4.695 4.640 0.001 0.000 0.254 259 D C 0.994 177.361 176.300 0.111 0.000 1.204 259 D CA 0.151 54.204 54.000 0.087 0.000 0.896 259 D CB 0.085 40.920 40.800 0.059 0.000 1.136 259 D HN 0.413 nan 8.370 nan 0.000 0.499 260 F N 3.838 123.801 119.950 0.021 0.000 2.015 260 F HA -0.230 4.298 4.527 0.001 0.000 0.297 260 F C 2.027 177.841 175.800 0.023 0.000 1.141 260 F CA 2.000 60.017 58.000 0.028 0.000 1.192 260 F CB -0.270 38.748 39.000 0.031 0.000 0.957 260 F HN 0.514 nan 8.300 nan 0.000 0.491 261 E N -0.192 120.143 120.200 0.225 0.000 2.130 261 E HA -0.311 4.039 4.350 0.001 0.000 0.196 261 E C 2.255 178.805 176.600 -0.083 0.000 0.998 261 E CA 1.846 58.288 56.400 0.070 0.000 0.806 261 E CB -0.272 29.552 29.700 0.207 0.000 0.738 261 E HN 0.598 nan 8.360 nan 0.000 0.459 262 Q N -0.334 119.433 119.800 -0.055 0.000 2.079 262 Q HA -0.183 4.158 4.340 0.001 0.000 0.200 262 Q C 1.861 177.783 176.000 -0.130 0.000 0.974 262 Q CA 1.274 57.035 55.803 -0.070 0.000 0.840 262 Q CB 0.053 28.768 28.738 -0.037 0.000 0.898 262 Q HN -0.088 nan 8.270 nan 0.000 0.430 263 K N 0.388 120.677 120.400 -0.185 0.000 1.984 263 K HA -0.133 4.187 4.320 0.001 0.000 0.209 263 K C 1.877 178.325 176.600 -0.254 0.000 1.046 263 K CA 1.455 57.598 56.287 -0.241 0.000 0.934 263 K CB -0.580 31.750 32.500 -0.284 0.000 0.717 263 K HN 0.167 nan 8.250 nan 0.000 0.438 264 M N 0.221 119.593 119.600 -0.381 0.000 2.088 264 M HA -0.124 4.356 4.480 0.001 0.000 0.256 264 M C 1.927 178.122 176.300 -0.175 0.000 1.071 264 M CA 2.484 57.568 55.300 -0.359 0.000 1.097 264 M CB -1.264 30.939 32.600 -0.661 0.000 1.315 264 M HN 0.219 nan 8.290 nan 0.000 0.406 265 G N -1.353 107.358 108.800 -0.149 0.000 2.432 265 G HA2 -0.234 3.727 3.960 0.001 0.000 0.219 265 G HA3 -0.234 3.727 3.960 0.001 0.000 0.219 265 G C 1.503 176.361 174.900 -0.070 0.000 1.135 265 G CA 1.002 46.055 45.100 -0.078 0.000 0.767 265 G HN 0.644 nan 8.290 nan 0.000 0.550 266 E N -0.250 119.894 120.200 -0.094 0.000 2.046 266 E HA 0.005 4.356 4.350 0.001 0.000 0.190 266 E C 2.546 179.106 176.600 -0.066 0.000 0.982 266 E CA 0.303 56.651 56.400 -0.086 0.000 0.800 266 E CB -0.131 29.501 29.700 -0.113 0.000 0.756 266 E HN 0.409 nan 8.360 nan 0.000 0.449 267 L N 0.621 121.806 121.223 -0.063 0.000 2.017 267 L HA -0.220 4.120 4.340 0.001 0.000 0.208 267 L C 2.530 179.410 176.870 0.017 0.000 1.073 267 L CA 1.005 55.846 54.840 0.002 0.000 0.745 267 L CB -0.397 41.691 42.059 0.048 0.000 0.894 267 L HN 0.268 nan 8.230 nan 0.000 0.432 268 L N -0.552 120.671 121.223 -0.001 0.000 2.191 268 L HA -0.179 4.162 4.340 0.001 0.000 0.212 268 L C 2.684 179.544 176.870 -0.017 0.000 1.103 268 L CA 1.427 56.265 54.840 -0.003 0.000 0.769 268 L CB -0.464 41.592 42.059 -0.005 0.000 0.908 268 L HN 0.411 nan 8.230 nan 0.000 0.438 269 S N -1.379 114.306 115.700 -0.024 0.000 2.483 269 S HA -0.011 4.460 4.470 0.001 0.000 0.221 269 S C 1.560 176.140 174.600 -0.033 0.000 1.030 269 S CA -0.083 58.099 58.200 -0.030 0.000 0.925 269 S CB 0.086 63.267 63.200 -0.032 0.000 0.795 269 S HN 0.457 nan 8.310 nan 0.000 0.511 270 E N 1.268 121.449 120.200 -0.031 0.000 2.318 270 E HA 0.175 4.525 4.350 0.001 0.000 0.193 270 E C 0.218 176.807 176.600 -0.019 0.000 0.998 270 E CA -0.115 56.265 56.400 -0.033 0.000 0.859 270 E CB -0.007 29.667 29.700 -0.043 0.000 0.812 270 E HN 0.504 nan 8.360 nan 0.000 0.492 271 N N 0.979 119.677 118.700 -0.003 0.000 2.381 271 N HA 0.159 4.900 4.740 0.001 0.000 0.254 271 N C -0.181 175.305 175.510 -0.040 0.000 1.264 271 N CA 0.029 53.080 53.050 0.002 0.000 0.942 271 N CB 0.970 39.474 38.487 0.027 0.000 1.190 271 N HN -0.007 nan 8.380 nan 0.000 0.495 272 A N 1.658 124.439 122.820 -0.065 0.000 3.029 272 A HA 0.237 4.558 4.320 0.001 0.000 0.251 272 A C 0.198 177.719 177.584 -0.105 0.000 1.749 272 A CA 0.093 52.075 52.037 -0.092 0.000 1.386 272 A CB -1.104 17.834 19.000 -0.103 0.000 1.043 272 A HN 0.474 nan 8.150 nan 0.000 0.638 273 I N -0.565 119.956 120.570 -0.081 0.000 2.648 273 I HA 0.747 4.918 4.170 0.001 0.000 0.304 273 I C 0.915 177.001 176.117 -0.052 0.000 1.009 273 I CA 0.574 61.830 61.300 -0.072 0.000 1.114 273 I CB 2.028 39.989 38.000 -0.065 0.000 1.293 273 I HN 0.595 nan 8.210 nan 0.000 0.449 274 G N 2.580 111.357 108.800 -0.039 0.000 2.301 274 G HA2 -0.039 3.921 3.960 0.001 0.000 0.194 274 G HA3 -0.039 3.921 3.960 0.001 0.000 0.194 274 G C -0.280 174.618 174.900 -0.005 0.000 1.266 274 G CA -0.304 44.783 45.100 -0.022 0.000 1.210 274 G HN 0.773 nan 8.290 nan 0.000 0.524 275 T N -1.833 112.724 114.554 0.005 0.000 2.788 275 T HA 0.462 4.813 4.350 0.001 0.000 0.280 275 T C 1.201 175.935 174.700 0.057 0.000 0.984 275 T CA 0.798 62.924 62.100 0.042 0.000 0.972 275 T CB 1.295 70.193 68.868 0.050 0.000 1.039 275 T HN 1.365 nan 8.240 nan 0.000 0.530 276 Y N 1.329 121.627 120.300 -0.003 0.000 2.165 276 Y HA -0.152 4.399 4.550 0.001 0.000 0.286 276 Y C 2.235 178.134 175.900 -0.002 0.000 1.155 276 Y CA 2.140 60.240 58.100 0.001 0.000 1.164 276 Y CB -0.500 37.963 38.460 0.005 0.000 0.978 276 Y HN 0.806 nan 8.280 nan 0.000 0.513 277 E N 0.397 120.596 120.200 -0.001 0.000 2.028 277 E HA -0.178 4.173 4.350 0.001 0.000 0.191 277 E C 2.068 178.601 176.600 -0.111 0.000 0.988 277 E CA 1.772 58.137 56.400 -0.057 0.000 0.799 277 E CB -0.319 29.418 29.700 0.062 0.000 0.755 277 E HN 0.580 nan 8.360 nan 0.000 0.447 278 E N 0.348 120.510 120.200 -0.063 0.000 2.110 278 E HA -0.147 4.204 4.350 0.001 0.000 0.193 278 E C 2.115 178.655 176.600 -0.101 0.000 0.988 278 E CA 1.052 57.412 56.400 -0.066 0.000 0.804 278 E CB -0.085 29.592 29.700 -0.039 0.000 0.745 278 E HN 0.043 nan 8.360 nan 0.000 0.458 279 S N -0.272 115.349 115.700 -0.131 0.000 2.356 279 S HA -0.173 4.298 4.470 0.001 0.000 0.223 279 S C 2.207 176.695 174.600 -0.185 0.000 1.032 279 S CA 1.842 59.953 58.200 -0.148 0.000 1.005 279 S CB -0.371 62.742 63.200 -0.147 0.000 0.867 279 S HN 0.550 nan 8.310 nan 0.000 0.449 280 T N -0.480 113.891 114.554 -0.303 0.000 2.857 280 T HA -0.018 4.333 4.350 0.001 0.000 0.266 280 T C 1.783 176.388 174.700 -0.158 0.000 1.048 280 T CA 0.960 62.889 62.100 -0.286 0.000 1.139 280 T CB -0.443 68.133 68.868 -0.486 0.000 0.874 280 T HN 0.430 nan 8.240 nan 0.000 0.455 281 Q N 1.081 120.796 119.800 -0.142 0.000 2.046 281 Q HA 0.060 4.400 4.340 0.001 0.000 0.200 281 Q C 2.888 178.844 176.000 -0.072 0.000 0.975 281 Q CA 1.465 57.215 55.803 -0.089 0.000 0.836 281 Q CB -0.511 28.182 28.738 -0.075 0.000 0.896 281 Q HN 0.706 nan 8.270 nan 0.000 0.428 282 A N 1.236 124.011 122.820 -0.076 0.000 1.940 282 A HA -0.205 4.116 4.320 0.001 0.000 0.219 282 A C 2.290 179.841 177.584 -0.055 0.000 1.176 282 A CA 1.786 53.786 52.037 -0.062 0.000 0.631 282 A CB -0.819 18.144 19.000 -0.062 0.000 0.814 282 A HN 0.423 nan 8.150 nan 0.000 0.446 283 A N 0.138 122.923 122.820 -0.058 0.000 1.858 283 A HA -0.183 4.137 4.320 0.001 0.000 0.216 283 A C 2.261 179.831 177.584 -0.023 0.000 1.190 283 A CA 1.919 53.937 52.037 -0.033 0.000 0.617 283 A CB -0.569 18.416 19.000 -0.025 0.000 0.827 283 A HN 0.651 nan 8.150 nan 0.000 0.443 284 R N -0.267 120.216 120.500 -0.029 0.000 2.091 284 R HA -0.107 4.234 4.340 0.001 0.000 0.238 284 R C 1.795 178.074 176.300 -0.035 0.000 1.136 284 R CA 1.953 58.041 56.100 -0.020 0.000 0.959 284 R CB -0.649 29.637 30.300 -0.025 0.000 0.856 284 R HN 0.247 nan 8.270 nan 0.000 0.437 285 V N 1.467 121.354 119.914 -0.045 0.000 2.261 285 V HA -0.241 3.880 4.120 0.001 0.000 0.246 285 V C 2.660 178.714 176.094 -0.067 0.000 1.047 285 V CA 2.067 64.335 62.300 -0.054 0.000 1.015 285 V CB -0.885 30.906 31.823 -0.054 0.000 0.642 285 V HN 0.621 nan 8.190 nan 0.000 0.446 286 A N -0.288 122.493 122.820 -0.065 0.000 1.902 286 A HA -0.183 4.138 4.320 0.001 0.000 0.217 286 A C 2.165 179.689 177.584 -0.101 0.000 1.181 286 A CA 1.972 53.960 52.037 -0.081 0.000 0.623 286 A CB -0.607 18.358 19.000 -0.058 0.000 0.818 286 A HN 0.515 nan 8.150 nan 0.000 0.443 287 I N -0.107 120.421 120.570 -0.070 0.000 2.286 287 I HA -0.274 3.896 4.170 0.001 0.000 0.248 287 I C 2.339 178.402 176.117 -0.090 0.000 1.115 287 I CA 1.685 62.941 61.300 -0.073 0.000 1.392 287 I CB -0.352 37.625 38.000 -0.038 0.000 1.065 287 I HN 0.443 nan 8.210 nan 0.000 0.418 288 E N -0.290 119.864 120.200 -0.077 0.000 2.208 288 E HA -0.146 4.204 4.350 0.001 0.000 0.193 288 E C 2.269 178.805 176.600 -0.107 0.000 0.988 288 E CA 1.037 57.392 56.400 -0.076 0.000 0.828 288 E CB -0.141 29.524 29.700 -0.059 0.000 0.763 288 E HN 0.544 nan 8.360 nan 0.000 0.478 289 C N 0.556 119.776 119.300 -0.134 0.000 2.476 289 C HA -0.082 4.379 4.460 0.001 0.000 0.278 289 C C 2.911 177.752 174.990 -0.248 0.000 1.274 289 C CA 0.755 59.673 59.018 -0.166 0.000 1.713 289 C CB -0.746 26.899 27.740 -0.159 0.000 2.039 289 C HN 0.719 nan 8.230 nan 0.000 0.484 290 C N -0.214 118.865 119.300 -0.368 0.000 2.912 290 C HA 0.535 4.996 4.460 0.001 0.000 0.274 290 C C 1.772 176.489 174.990 -0.455 0.000 1.248 290 C CA 0.154 58.765 59.018 -0.678 0.000 1.694 290 C CB -1.358 25.574 27.740 -1.347 0.000 2.024 290 C HN 0.847 nan 8.230 nan 0.000 0.605 291 G N 1.454 110.124 108.800 -0.217 0.000 2.221 291 G HA2 0.118 4.078 3.960 0.001 0.000 0.265 291 G HA3 0.118 4.078 3.960 0.001 0.000 0.265 291 G C 0.282 175.204 174.900 0.036 0.000 1.041 291 G CA 0.471 45.533 45.100 -0.064 0.000 0.807 291 G HN 1.575 nan 8.290 nan 0.000 0.502 292 A N -0.630 122.208 122.820 0.030 0.000 2.498 292 A HA 0.729 5.049 4.320 0.001 0.000 0.239 292 A C 1.628 179.221 177.584 0.015 0.000 1.068 292 A CA 1.054 53.165 52.037 0.123 0.000 0.766 292 A CB 0.455 19.509 19.000 0.092 0.000 1.003 292 A HN 1.816 nan 8.150 nan 0.000 0.497 293 A N 1.653 124.471 122.820 -0.002 0.000 1.903 293 A HA 0.211 4.532 4.320 0.001 0.000 0.213 293 A C 0.450 177.940 177.584 -0.158 0.000 1.185 293 A CA 1.033 53.028 52.037 -0.071 0.000 0.628 293 A CB -0.036 18.923 19.000 -0.068 0.000 0.830 293 A HN 0.755 nan 8.150 nan 0.000 0.446 294 D N -0.996 119.300 120.400 -0.174 0.000 2.350 294 D HA 0.513 5.154 4.640 0.001 0.000 0.245 294 D C -1.339 174.803 176.300 -0.263 0.000 1.036 294 D CA -0.229 53.609 54.000 -0.270 0.000 0.848 294 D CB 2.124 42.804 40.800 -0.200 0.000 1.307 294 D HN 0.123 nan 8.370 nan 0.000 0.469 295 L N 1.874 122.867 121.223 -0.383 0.000 2.313 295 L HA 0.451 4.791 4.340 0.001 0.000 0.283 295 L C -1.474 175.388 176.870 -0.013 0.000 1.013 295 L CA -0.450 54.275 54.840 -0.192 0.000 0.816 295 L CB 0.991 42.944 42.059 -0.177 0.000 1.236 295 L HN 0.270 nan 8.230 nan 0.000 0.419 296 L N 5.958 127.202 121.223 0.035 0.000 2.296 296 L HA 0.591 4.932 4.340 0.001 0.000 0.286 296 L C -0.366 176.685 176.870 0.300 0.000 1.023 296 L CA -0.439 54.501 54.840 0.166 0.000 0.812 296 L CB 1.634 43.760 42.059 0.111 0.000 1.223 296 L HN 0.643 nan 8.230 nan 0.000 0.421 297 M N 1.947 121.653 119.600 0.176 0.000 2.598 297 M HA 0.448 4.929 4.480 0.001 0.000 0.317 297 M C -0.265 175.522 176.300 -0.854 0.000 1.179 297 M CA -0.333 54.820 55.300 -0.246 0.000 0.936 297 M CB 2.332 34.608 32.600 -0.539 0.000 1.713 297 M HN 0.524 nan 8.290 nan 0.000 0.460 298 S N 0.706 115.621 115.700 -1.309 0.000 2.519 298 S HA 0.625 5.096 4.470 0.001 0.000 0.309 298 S C -0.730 173.218 174.600 -1.087 0.000 1.100 298 S CA -0.610 56.724 58.200 -1.443 0.000 1.059 298 S CB 0.480 62.465 63.200 -2.026 0.000 1.008 298 S HN 0.587 nan 8.310 nan 0.000 0.478 299 F N 2.176 121.768 119.950 -0.596 0.000 2.706 299 F HA 0.357 4.884 4.527 0.001 0.000 0.313 299 F C 1.644 177.192 175.800 -0.419 0.000 1.096 299 F CA -0.458 57.285 58.000 -0.429 0.000 1.219 299 F CB 0.025 38.837 39.000 -0.315 0.000 1.051 299 F HN 0.573 nan 8.300 nan 0.000 0.568 300 E N 0.556 120.549 120.200 -0.344 0.000 2.171 300 E HA -0.228 4.122 4.350 0.001 0.000 0.197 300 E C 2.180 178.499 176.600 -0.469 0.000 0.997 300 E CA 1.698 57.904 56.400 -0.322 0.000 0.810 300 E CB -0.278 29.259 29.700 -0.272 0.000 0.738 300 E HN 0.411 nan 8.360 nan 0.000 0.467 301 S N 0.487 115.700 115.700 -0.811 0.000 2.474 301 S HA -0.087 4.384 4.470 0.001 0.000 0.235 301 S C 1.184 175.553 174.600 -0.385 0.000 0.997 301 S CA 0.465 58.106 58.200 -0.931 0.000 0.949 301 S CB -0.224 62.335 63.200 -1.069 0.000 0.766 301 S HN 0.119 nan 8.310 nan 0.000 0.517 302 M N 2.793 122.239 119.600 -0.257 0.000 2.775 302 M HA 0.169 4.650 4.480 0.001 0.000 0.313 302 M C 1.454 177.698 176.300 -0.093 0.000 1.429 302 M CA -0.180 55.039 55.300 -0.135 0.000 1.494 302 M CB 0.471 33.016 32.600 -0.092 0.000 1.274 302 M HN 0.494 nan 8.290 nan 0.000 0.491 303 E N 1.793 121.955 120.200 -0.063 0.000 2.147 303 E HA -0.251 4.100 4.350 0.001 0.000 0.199 303 E C 0.439 177.021 176.600 -0.030 0.000 1.005 303 E CA 1.260 57.643 56.400 -0.028 0.000 0.810 303 E CB 0.106 29.811 29.700 0.008 0.000 0.736 303 E HN 0.590 nan 8.360 nan 0.000 0.460 304 D N 0.598 120.977 120.400 -0.035 0.000 2.338 304 D HA -0.002 4.639 4.640 0.001 0.000 0.255 304 D C 0.233 176.499 176.300 -0.056 0.000 1.237 304 D CA 0.049 54.028 54.000 -0.036 0.000 0.883 304 D CB 1.020 41.803 40.800 -0.029 0.000 1.087 304 D HN 0.134 nan 8.370 nan 0.000 0.485 305 K N 2.730 123.093 120.400 -0.061 0.000 2.063 305 K HA -0.181 4.139 4.320 0.001 0.000 0.208 305 K C 1.945 178.477 176.600 -0.113 0.000 1.048 305 K CA 1.617 57.849 56.287 -0.092 0.000 0.928 305 K CB 0.011 32.458 32.500 -0.089 0.000 0.713 305 K HN 0.482 nan 8.250 nan 0.000 0.442 306 A N 1.087 123.857 122.820 -0.083 0.000 1.898 306 A HA -0.247 4.074 4.320 0.001 0.000 0.216 306 A C 2.181 179.719 177.584 -0.075 0.000 1.181 306 A CA 1.544 53.533 52.037 -0.079 0.000 0.620 306 A CB -0.521 18.449 19.000 -0.050 0.000 0.819 306 A HN 0.382 nan 8.150 nan 0.000 0.442 307 Q N -0.688 119.076 119.800 -0.060 0.000 2.050 307 Q HA -0.267 4.073 4.340 0.001 0.000 0.202 307 Q C 2.317 178.281 176.000 -0.061 0.000 0.980 307 Q CA 1.882 57.657 55.803 -0.047 0.000 0.840 307 Q CB -0.204 28.513 28.738 -0.035 0.000 0.898 307 Q HN 0.814 nan 8.270 nan 0.000 0.424 308 Q N -0.082 119.667 119.800 -0.085 0.000 1.975 308 Q HA -0.243 4.098 4.340 0.001 0.000 0.205 308 Q C 2.108 177.997 176.000 -0.185 0.000 0.990 308 Q CA 1.654 57.392 55.803 -0.108 0.000 0.845 308 Q CB -0.023 28.641 28.738 -0.124 0.000 0.913 308 Q HN 0.164 nan 8.270 nan 0.000 0.420 309 R N 0.170 120.526 120.500 -0.240 0.000 2.139 309 R HA -0.121 4.220 4.340 0.001 0.000 0.243 309 R C 2.006 178.203 176.300 -0.172 0.000 1.145 309 R CA 1.421 57.323 56.100 -0.329 0.000 0.976 309 R CB -0.886 29.145 30.300 -0.447 0.000 0.866 309 R HN 0.466 nan 8.270 nan 0.000 0.449 310 A N -0.402 122.354 122.820 -0.106 0.000 1.898 310 A HA -0.092 4.229 4.320 0.001 0.000 0.216 310 A C 2.278 179.849 177.584 -0.021 0.000 1.181 310 A CA 1.526 53.537 52.037 -0.043 0.000 0.620 310 A CB -0.563 18.417 19.000 -0.034 0.000 0.819 310 A HN 0.116 nan 8.150 nan 0.000 0.442 311 V N 0.537 120.435 119.914 -0.027 0.000 2.343 311 V HA -0.285 3.836 4.120 0.001 0.000 0.247 311 V C 2.411 178.510 176.094 0.007 0.000 1.051 311 V CA 2.095 64.420 62.300 0.043 0.000 1.036 311 V CB -0.751 31.136 31.823 0.108 0.000 0.654 311 V HN 0.589 nan 8.190 nan 0.000 0.451 312 I N 0.019 120.463 120.570 -0.211 0.000 2.361 312 I HA -0.219 3.951 4.170 0.001 0.000 0.251 312 I C 2.240 178.389 176.117 0.055 0.000 1.133 312 I CA 1.407 62.523 61.300 -0.308 0.000 1.413 312 I CB -0.565 37.120 38.000 -0.525 0.000 1.073 312 I HN 0.321 nan 8.210 nan 0.000 0.424 313 D N 0.837 121.268 120.400 0.051 0.000 2.084 313 D HA -0.129 4.511 4.640 0.001 0.000 0.194 313 D C 2.430 178.769 176.300 0.064 0.000 0.990 313 D CA 1.173 55.226 54.000 0.088 0.000 0.826 313 D CB -0.397 40.446 40.800 0.072 0.000 0.971 313 D HN 0.102 nan 8.370 nan 0.000 0.453 314 V N 0.890 120.836 119.914 0.053 0.000 2.324 314 V HA -0.226 3.895 4.120 0.001 0.000 0.250 314 V C 2.639 178.789 176.094 0.093 0.000 1.060 314 V CA 1.127 63.457 62.300 0.051 0.000 1.042 314 V CB -0.383 31.473 31.823 0.056 0.000 0.650 314 V HN 0.055 nan 8.190 nan 0.000 0.450 315 V N 0.266 120.266 119.914 0.144 0.000 2.358 315 V HA -0.261 3.860 4.120 0.001 0.000 0.246 315 V C 2.268 178.352 176.094 -0.017 0.000 1.047 315 V CA 2.427 64.808 62.300 0.135 0.000 1.035 315 V CB -0.959 31.042 31.823 0.296 0.000 0.658 315 V HN 0.650 nan 8.190 nan 0.000 0.452 316 N N 0.641 119.333 118.700 -0.014 0.000 2.084 316 N HA -0.147 4.594 4.740 0.001 0.000 0.190 316 N C 1.789 177.209 175.510 -0.150 0.000 1.030 316 N CA 1.675 54.585 53.050 -0.232 0.000 0.849 316 N CB -0.388 37.986 38.487 -0.187 0.000 1.012 316 N HN 0.386 nan 8.380 nan 0.000 0.423 317 A N 0.714 123.495 122.820 -0.064 0.000 1.948 317 A HA -0.203 4.118 4.320 0.001 0.000 0.220 317 A C 1.936 179.492 177.584 -0.047 0.000 1.177 317 A CA 1.689 53.692 52.037 -0.057 0.000 0.636 317 A CB -0.825 18.159 19.000 -0.027 0.000 0.815 317 A HN 0.503 nan 8.150 nan 0.000 0.449 318 N N -0.113 118.585 118.700 -0.003 0.000 2.205 318 N HA -0.116 4.625 4.740 0.001 0.000 0.186 318 N C 1.659 177.219 175.510 0.083 0.000 1.015 318 N CA 1.695 54.796 53.050 0.084 0.000 0.862 318 N CB -0.290 38.290 38.487 0.154 0.000 0.986 318 N HN 0.590 nan 8.380 nan 0.000 0.429 319 I N 0.378 120.906 120.570 -0.070 0.000 2.480 319 I HA -0.111 4.060 4.170 0.001 0.000 0.251 319 I C 2.158 178.274 176.117 -0.001 0.000 1.124 319 I CA 0.367 61.647 61.300 -0.033 0.000 1.444 319 I CB -0.060 37.800 38.000 -0.235 0.000 1.098 319 I HN -0.146 nan 8.210 nan 0.000 0.428 320 V N 1.162 121.023 119.914 -0.088 0.000 2.407 320 V HA -0.284 3.836 4.120 0.001 0.000 0.248 320 V C 2.528 178.532 176.094 -0.149 0.000 1.055 320 V CA 1.792 64.031 62.300 -0.101 0.000 1.049 320 V CB -0.555 31.200 31.823 -0.113 0.000 0.662 320 V HN 0.364 nan 8.190 nan 0.000 0.455 321 K N -1.357 118.904 120.400 -0.232 0.000 2.137 321 K HA -0.052 4.268 4.320 0.001 0.000 0.202 321 K C 1.482 177.615 176.600 -0.779 0.000 1.052 321 K CA 1.310 57.290 56.287 -0.513 0.000 0.961 321 K CB 0.135 32.245 32.500 -0.650 0.000 0.741 321 K HN 0.587 nan 8.250 nan 0.000 0.452 322 Y N -1.194 119.040 120.300 -0.110 0.000 2.527 322 Y HA 0.236 4.787 4.550 0.001 0.000 0.247 322 Y C 0.612 176.179 175.900 -0.555 0.000 1.138 322 Y CA -0.504 57.421 58.100 -0.291 0.000 1.228 322 Y CB 0.621 38.872 38.460 -0.348 0.000 1.252 322 Y HN -0.040 nan 8.280 nan 0.000 0.531 323 H N 0.000 119.125 119.070 0.092 0.000 2.539 323 H HA 0.000 4.557 4.556 0.001 0.000 0.296 323 H CA 0.000 56.120 56.048 0.120 0.000 1.023 323 H CB 0.000 29.900 29.762 0.230 0.000 1.292 323 H HN 0.000 nan 8.280 nan 0.000 0.496