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 1n3n_1_C DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.672 174.900 -0.379 0.000 0.946 1 G CA 0.000 45.012 45.100 -0.147 0.000 0.502 2 P HA 0.472 nan 4.420 nan 0.000 0.278 2 P C -1.124 175.720 177.300 -0.760 0.000 1.266 2 P CA -0.011 62.830 63.100 -0.432 0.000 0.807 2 P CB 1.400 32.989 31.700 -0.186 0.000 1.094 3 H N -1.583 117.432 119.070 -0.092 0.000 2.966 3 H HA 0.597 5.153 4.556 -0.000 0.000 0.330 3 H C -0.263 175.017 175.328 -0.080 0.000 1.292 3 H CA -0.472 55.498 56.048 -0.129 0.000 1.127 3 H CB 1.849 31.446 29.762 -0.275 0.000 1.863 3 H HN 0.623 nan 8.280 nan 0.000 0.543 4 S N 0.286 116.037 115.700 0.085 0.000 2.615 4 S HA 0.584 5.054 4.470 -0.000 0.000 0.268 4 S C -1.096 173.553 174.600 0.082 0.000 1.146 4 S CA -0.998 57.246 58.200 0.073 0.000 0.818 4 S CB 2.613 65.850 63.200 0.061 0.000 1.111 4 S HN 0.641 nan 8.310 nan 0.000 0.465 5 M N 1.287 120.970 119.600 0.138 0.000 2.322 5 M HA 0.646 5.125 4.480 -0.000 0.000 0.285 5 M C -2.113 174.366 176.300 0.298 0.000 1.119 5 M CA -0.306 55.112 55.300 0.197 0.000 0.953 5 M CB 1.706 34.453 32.600 0.244 0.000 1.701 5 M HN 0.830 nan 8.290 nan 0.000 0.479 6 R N 3.009 123.724 120.500 0.358 0.000 2.808 6 R HA 0.511 4.851 4.340 -0.000 0.000 0.272 6 R C -2.100 174.491 176.300 0.485 0.000 0.995 6 R CA -0.598 55.792 56.100 0.484 0.000 0.917 6 R CB 1.828 32.509 30.300 0.634 0.000 1.217 6 R HN 0.774 nan 8.270 nan 0.000 0.471 7 Y N 1.035 121.635 120.300 0.500 0.000 2.426 7 Y HA 0.384 4.934 4.550 -0.000 0.000 0.325 7 Y C -0.534 175.614 175.900 0.414 0.000 0.989 7 Y CA -0.560 57.804 58.100 0.441 0.000 1.284 7 Y CB 0.980 39.612 38.460 0.288 0.000 1.104 7 Y HN 0.334 nan 8.280 nan 0.000 0.481 8 F N 2.730 122.847 119.950 0.278 0.000 2.421 8 F HA 0.340 4.867 4.527 -0.000 0.000 0.358 8 F C 0.339 176.213 175.800 0.123 0.000 1.115 8 F CA -0.978 57.150 58.000 0.212 0.000 1.160 8 F CB 0.643 39.804 39.000 0.268 0.000 1.123 8 F HN 0.356 nan 8.300 nan 0.000 0.508 9 E N 1.848 122.158 120.200 0.183 0.000 2.210 9 E HA 0.551 4.901 4.350 -0.000 0.000 0.266 9 E C -0.801 175.782 176.600 -0.028 0.000 0.883 9 E CA -0.798 55.602 56.400 0.001 0.000 0.761 9 E CB 2.157 31.880 29.700 0.039 0.000 1.156 9 E HN 0.407 nan 8.360 nan 0.000 0.412 10 T N 1.030 115.446 114.554 -0.230 0.000 2.893 10 T HA 0.695 5.045 4.350 -0.000 0.000 0.291 10 T C -1.081 173.498 174.700 -0.202 0.000 1.028 10 T CA -0.780 61.274 62.100 -0.077 0.000 0.995 10 T CB 1.653 70.513 68.868 -0.013 0.000 1.051 10 T HN 0.491 nan 8.240 nan 0.000 0.470 11 A N 1.705 124.583 122.820 0.097 0.000 2.385 11 A HA 0.751 5.071 4.320 -0.000 0.000 0.290 11 A C -1.060 176.653 177.584 0.214 0.000 1.094 11 A CA -0.727 51.419 52.037 0.183 0.000 0.729 11 A CB 1.346 20.627 19.000 0.468 0.000 1.194 11 A HN 0.757 nan 8.150 nan 0.000 0.442 12 V N 3.806 123.807 119.914 0.145 0.000 2.443 12 V HA 0.712 4.832 4.120 -0.000 0.000 0.293 12 V C 0.015 176.184 176.094 0.125 0.000 1.021 12 V CA 0.099 62.479 62.300 0.134 0.000 0.848 12 V CB 1.675 33.544 31.823 0.077 0.000 0.998 12 V HN 1.341 nan 8.190 nan 0.000 0.424 13 S N 7.340 123.132 115.700 0.153 0.000 2.585 13 S HA 0.792 5.262 4.470 -0.000 0.000 0.277 13 S C -0.313 174.343 174.600 0.094 0.000 1.241 13 S CA -0.753 57.529 58.200 0.137 0.000 1.041 13 S CB 1.602 64.914 63.200 0.187 0.000 0.987 13 S HN 0.865 nan 8.310 nan 0.000 0.512 14 R N 0.969 121.512 120.500 0.072 0.000 2.867 14 R HA 0.637 4.977 4.340 -0.000 0.000 0.268 14 R C -2.642 173.688 176.300 0.049 0.000 1.014 14 R CA -2.105 54.020 56.100 0.041 0.000 0.946 14 R CB 1.745 32.060 30.300 0.024 0.000 1.208 14 R HN 0.564 nan 8.270 nan 0.000 0.477 15 P HA 0.261 nan 4.420 nan 0.000 0.279 15 P C 0.272 177.588 177.300 0.027 0.000 1.276 15 P CA 0.215 63.337 63.100 0.036 0.000 0.801 15 P CB 0.982 32.700 31.700 0.029 0.000 1.127 16 G N 0.768 109.582 108.800 0.024 0.000 2.650 16 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 16 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 16 G C 0.055 174.967 174.900 0.019 0.000 1.263 16 G CA 0.060 45.171 45.100 0.018 0.000 0.960 16 G HN 0.835 nan 8.290 nan 0.000 0.548 17 L N 0.328 121.561 121.223 0.018 0.000 2.617 17 L HA 0.604 4.944 4.340 -0.000 0.000 0.282 17 L C 0.705 177.590 176.870 0.026 0.000 1.174 17 L CA -0.110 54.741 54.840 0.018 0.000 1.016 17 L CB 0.040 42.108 42.059 0.015 0.000 1.337 17 L HN 0.643 nan 8.230 nan 0.000 0.460 18 E N 3.336 123.552 120.200 0.027 0.000 2.570 18 E HA -0.072 4.278 4.350 -0.000 0.000 0.263 18 E C -0.385 176.238 176.600 0.040 0.000 1.390 18 E CA 0.261 56.682 56.400 0.035 0.000 1.115 18 E CB 0.393 30.110 29.700 0.029 0.000 0.970 18 E HN 0.729 nan 8.360 nan 0.000 0.545 19 E N -0.006 120.224 120.200 0.050 0.000 7.341 19 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 19 E C -2.294 174.352 176.600 0.077 0.000 0.935 19 E CA 0.021 56.457 56.400 0.060 0.000 1.653 19 E CB -1.351 28.379 29.700 0.050 0.000 0.903 19 E HN 0.469 nan 8.360 nan 0.000 0.273 20 P HA 0.071 nan 4.420 nan 0.000 0.270 20 P C 0.102 177.477 177.300 0.125 0.000 1.223 20 P CA -0.198 62.974 63.100 0.119 0.000 0.785 20 P CB 0.723 32.518 31.700 0.158 0.000 0.923 21 R N 1.488 122.051 120.500 0.106 0.000 2.340 21 R HA 0.231 4.571 4.340 -0.000 0.000 0.300 21 R C -0.975 175.396 176.300 0.118 0.000 1.069 21 R CA -0.452 55.704 56.100 0.093 0.000 0.984 21 R CB 0.090 30.414 30.300 0.042 0.000 1.003 21 R HN 0.519 nan 8.270 nan 0.000 0.459 22 Y N 5.643 125.967 120.300 0.039 0.000 2.352 22 Y HA 0.530 5.080 4.550 -0.000 0.000 0.339 22 Y C -1.079 174.840 175.900 0.031 0.000 0.992 22 Y CA -0.795 57.304 58.100 -0.002 0.000 1.100 22 Y CB 0.986 39.445 38.460 -0.001 0.000 1.192 22 Y HN 0.459 nan 8.280 nan 0.000 0.458 23 I N 4.531 124.579 120.570 -0.870 0.000 2.686 23 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 23 I C -1.003 174.690 176.117 -0.707 0.000 1.114 23 I CA -0.922 60.054 61.300 -0.539 0.000 1.038 23 I CB 2.320 40.167 38.000 -0.254 0.000 1.238 23 I HN 0.559 nan 8.210 nan 0.000 0.420 24 S N 4.465 119.961 115.700 -0.341 0.000 2.672 24 S HA 0.698 5.168 4.470 -0.000 0.000 0.291 24 S C -1.199 173.404 174.600 0.004 0.000 1.145 24 S CA -0.435 57.684 58.200 -0.135 0.000 1.013 24 S CB 1.317 64.533 63.200 0.026 0.000 1.017 24 S HN 0.306 nan 8.310 nan 0.000 0.487 25 V N 3.930 123.860 119.914 0.026 0.000 2.495 25 V HA 0.836 4.956 4.120 -0.000 0.000 0.298 25 V C 0.799 176.722 176.094 -0.285 0.000 1.031 25 V CA -0.503 61.690 62.300 -0.178 0.000 0.871 25 V CB 1.561 33.216 31.823 -0.280 0.000 0.988 25 V HN 0.931 nan 8.190 nan 0.000 0.432 26 G N 2.756 111.200 108.800 -0.594 0.000 2.453 26 G HA2 0.755 4.715 3.960 -0.000 0.000 0.323 26 G HA3 0.755 4.715 3.960 -0.000 0.000 0.323 26 G C -1.870 172.727 174.900 -0.506 0.000 1.198 26 G CA -0.454 44.159 45.100 -0.812 0.000 0.959 26 G HN 0.485 nan 8.290 nan 0.000 0.482 27 Y N -0.743 119.660 120.300 0.172 0.000 2.524 27 Y HA 0.542 5.092 4.550 -0.000 0.000 0.347 27 Y C -0.084 175.846 175.900 0.050 0.000 1.005 27 Y CA -1.211 57.044 58.100 0.258 0.000 1.025 27 Y CB 2.580 41.065 38.460 0.043 0.000 1.275 27 Y HN 0.559 nan 8.280 nan 0.000 0.460 28 V N -0.994 118.916 119.914 -0.007 0.000 2.444 28 V HA 0.594 4.714 4.120 -0.000 0.000 0.294 28 V C -0.732 175.384 176.094 0.037 0.000 1.022 28 V CA -1.055 61.161 62.300 -0.141 0.000 0.850 28 V CB 1.412 32.984 31.823 -0.419 0.000 0.992 28 V HN 0.854 nan 8.190 nan 0.000 0.426 29 D N 3.343 123.781 120.400 0.062 0.000 2.723 29 D HA -0.233 4.407 4.640 -0.000 0.000 0.236 29 D C 0.576 176.948 176.300 0.121 0.000 1.138 29 D CA 1.566 55.620 54.000 0.090 0.000 0.676 29 D CB -1.446 39.426 40.800 0.120 0.000 1.069 29 D HN 1.196 nan 8.370 nan 0.000 0.430 30 N N -1.239 117.515 118.700 0.090 0.000 2.721 30 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 30 N C -0.469 175.142 175.510 0.168 0.000 1.072 30 N CA 1.128 54.185 53.050 0.012 0.000 0.710 30 N CB -0.136 38.312 38.487 -0.064 0.000 0.993 30 N HN 0.260 nan 8.380 nan 0.000 0.547 31 K N 1.348 121.941 120.400 0.322 0.000 2.502 31 K HA 0.238 4.558 4.320 -0.000 0.000 0.254 31 K C -0.410 176.458 176.600 0.447 0.000 0.947 31 K CA -0.449 56.049 56.287 0.352 0.000 0.834 31 K CB 1.273 33.954 32.500 0.301 0.000 1.112 31 K HN 0.251 nan 8.250 nan 0.000 0.427 32 E N 2.453 122.902 120.200 0.415 0.000 2.481 32 E HA -0.108 4.242 4.350 -0.000 0.000 0.263 32 E C 0.052 176.751 176.600 0.165 0.000 0.992 32 E CA 0.568 57.020 56.400 0.088 0.000 0.938 32 E CB 0.273 29.941 29.700 -0.053 0.000 0.933 32 E HN 0.494 nan 8.360 nan 0.000 0.453 33 F N 2.385 122.201 119.950 -0.224 0.000 2.995 33 F HA 0.243 4.770 4.527 -0.000 0.000 0.382 33 F C -0.996 174.673 175.800 -0.218 0.000 1.019 33 F CA -0.280 57.559 58.000 -0.268 0.000 1.078 33 F CB 0.145 38.954 39.000 -0.318 0.000 1.192 33 F HN 0.153 nan 8.300 nan 0.000 0.553 34 V N -0.520 118.966 119.914 -0.713 0.000 3.000 34 V HA 0.736 4.856 4.120 -0.000 0.000 0.300 34 V C -1.076 174.929 176.094 -0.150 0.000 1.251 34 V CA -1.096 60.960 62.300 -0.406 0.000 0.972 34 V CB 1.930 33.387 31.823 -0.610 0.000 1.065 34 V HN 0.472 nan 8.190 nan 0.000 0.431 35 R N 2.616 123.148 120.500 0.054 0.000 2.584 35 R HA 0.708 5.048 4.340 -0.000 0.000 0.276 35 R C -2.526 173.713 176.300 -0.103 0.000 1.046 35 R CA -0.567 55.511 56.100 -0.037 0.000 0.906 35 R CB 2.393 32.615 30.300 -0.131 0.000 1.215 35 R HN 0.892 nan 8.270 nan 0.000 0.449 36 F N 3.311 123.010 119.950 -0.419 0.000 2.518 36 F HA 0.434 4.961 4.527 -0.000 0.000 0.323 36 F C -1.271 174.355 175.800 -0.289 0.000 1.129 36 F CA -0.691 57.017 58.000 -0.487 0.000 0.920 36 F CB 1.738 40.156 39.000 -0.969 0.000 1.160 36 F HN 0.378 nan 8.300 nan 0.000 0.440 37 D N 3.347 123.288 120.400 -0.766 0.000 2.473 37 D HA 0.120 4.760 4.640 -0.000 0.000 0.253 37 D C 0.751 176.770 176.300 -0.468 0.000 1.233 37 D CA 0.144 53.892 54.000 -0.420 0.000 0.908 37 D CB 2.012 42.643 40.800 -0.282 0.000 1.170 37 D HN 0.639 nan 8.370 nan 0.000 0.558 38 S N 2.378 118.016 115.700 -0.104 0.000 2.462 38 S HA -0.209 4.261 4.470 -0.000 0.000 0.243 38 S C 1.093 175.656 174.600 -0.063 0.000 1.003 38 S CA 1.019 59.233 58.200 0.024 0.000 0.970 38 S CB 0.089 63.436 63.200 0.246 0.000 0.762 38 S HN 0.329 nan 8.310 nan 0.000 0.510 39 D N 1.831 122.175 120.400 -0.093 0.000 2.363 39 D HA 0.410 5.050 4.640 -0.000 0.000 0.220 39 D C 0.956 177.191 176.300 -0.108 0.000 0.994 39 D CA 0.666 54.619 54.000 -0.078 0.000 0.890 39 D CB -0.050 40.711 40.800 -0.065 0.000 0.906 39 D HN 0.664 nan 8.370 nan 0.000 0.530 40 A N 0.363 123.080 122.820 -0.172 0.000 2.366 40 A HA 0.145 4.465 4.320 -0.000 0.000 0.250 40 A C 1.285 178.795 177.584 -0.123 0.000 1.099 40 A CA -0.212 51.724 52.037 -0.168 0.000 0.794 40 A CB 0.390 19.244 19.000 -0.243 0.000 1.056 40 A HN -0.014 nan 8.150 nan 0.000 0.499 41 E N 0.383 120.521 120.200 -0.104 0.000 2.031 41 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 41 E C 0.816 177.371 176.600 -0.074 0.000 0.994 41 E CA 1.740 58.096 56.400 -0.074 0.000 0.800 41 E CB -0.053 29.607 29.700 -0.067 0.000 0.752 41 E HN 0.679 nan 8.360 nan 0.000 0.447 42 N N 0.845 119.488 118.700 -0.095 0.000 2.696 42 N HA 0.200 4.940 4.740 -0.000 0.000 0.246 42 N C -2.751 172.675 175.510 -0.138 0.000 1.057 42 N CA -1.888 51.111 53.050 -0.084 0.000 0.867 42 N CB 0.777 39.225 38.487 -0.064 0.000 1.141 42 N HN -0.162 nan 8.380 nan 0.000 0.517 43 P HA -0.001 nan 4.420 nan 0.000 0.264 43 P C -1.169 176.018 177.300 -0.187 0.000 1.183 43 P CA 0.448 63.329 63.100 -0.365 0.000 0.763 43 P CB 0.398 31.979 31.700 -0.197 0.000 0.807 44 R N 1.420 121.722 120.500 -0.330 0.000 4.287 44 R HA 0.204 4.544 4.340 -0.000 0.000 0.240 44 R C -1.521 174.878 176.300 0.165 0.000 1.008 44 R CA -0.887 55.298 56.100 0.142 0.000 1.248 44 R CB -0.466 29.892 30.300 0.098 0.000 1.227 44 R HN 0.147 nan 8.270 nan 0.000 0.590 45 Y N 2.239 122.809 120.300 0.451 0.000 2.805 45 Y HA -0.027 4.523 4.550 0.000 0.000 0.331 45 Y C 0.594 176.577 175.900 0.138 0.000 1.241 45 Y CA 1.027 59.347 58.100 0.367 0.000 1.546 45 Y CB 0.617 39.347 38.460 0.451 0.000 1.248 45 Y HN 0.400 nan 8.280 nan 0.000 0.559 46 E N 6.476 126.732 120.200 0.094 0.000 2.202 46 E HA 0.309 4.659 4.350 -0.000 0.000 0.272 46 E C -2.487 173.972 176.600 -0.236 0.000 0.951 46 E CA -2.180 54.070 56.400 -0.249 0.000 0.813 46 E CB 1.281 30.847 29.700 -0.222 0.000 1.151 46 E HN 0.311 nan 8.360 nan 0.000 0.398 47 P HA 0.228 nan 4.420 nan 0.000 0.274 47 P C -0.357 176.846 177.300 -0.161 0.000 1.231 47 P CA -0.255 62.755 63.100 -0.150 0.000 0.790 47 P CB 0.984 32.570 31.700 -0.191 0.000 0.951 48 R N 0.744 121.150 120.500 -0.156 0.000 2.688 48 R HA 0.604 4.944 4.340 -0.000 0.000 0.396 48 R C -0.836 175.366 176.300 -0.163 0.000 1.081 48 R CA -0.187 55.821 56.100 -0.153 0.000 1.093 48 R CB 0.744 30.958 30.300 -0.144 0.000 1.338 48 R HN 0.641 nan 8.270 nan 0.000 0.613 49 A N 0.590 123.273 122.820 -0.229 0.000 2.562 49 A HA 0.301 4.621 4.320 -0.000 0.000 0.305 49 A C -2.369 175.064 177.584 -0.251 0.000 1.059 49 A CA -1.021 50.861 52.037 -0.258 0.000 0.835 49 A CB 1.133 19.837 19.000 -0.494 0.000 1.299 49 A HN 0.019 nan 8.150 nan 0.000 0.392 50 P HA -0.257 nan 4.420 nan 0.000 0.219 50 P C 1.739 179.091 177.300 0.087 0.000 1.161 50 P CA 2.571 65.693 63.100 0.036 0.000 0.909 50 P CB -0.453 31.314 31.700 0.111 0.000 0.793 51 W N 0.143 121.494 121.300 0.084 0.000 2.315 51 W HA -0.165 4.495 4.660 -0.000 0.000 0.323 51 W C 1.946 178.543 176.519 0.130 0.000 1.233 51 W CA 1.001 58.403 57.345 0.096 0.000 1.267 51 W CB -2.132 27.380 29.460 0.086 0.000 1.160 51 W HN -0.122 nan 8.180 nan 0.000 0.474 52 M N 2.236 121.618 119.600 -0.363 0.000 2.610 52 M HA -0.183 4.297 4.480 -0.000 0.000 0.257 52 M C 1.612 177.972 176.300 0.101 0.000 1.070 52 M CA 1.568 56.715 55.300 -0.256 0.000 1.047 52 M CB -0.678 31.560 32.600 -0.603 0.000 1.386 52 M HN 0.114 nan 8.290 nan 0.000 0.493 53 E N -0.402 119.852 120.200 0.089 0.000 2.478 53 E HA -0.157 4.193 4.350 -0.000 0.000 0.198 53 E C 0.922 177.640 176.600 0.196 0.000 1.046 53 E CA 0.542 57.026 56.400 0.140 0.000 0.870 53 E CB -0.070 29.663 29.700 0.057 0.000 0.818 53 E HN 0.731 nan 8.360 nan 0.000 0.527 54 Q N 0.093 120.011 119.800 0.196 0.000 2.297 54 Q HA 0.095 4.435 4.340 -0.000 0.000 0.265 54 Q C 0.653 176.747 176.000 0.157 0.000 0.904 54 Q CA 0.005 55.913 55.803 0.175 0.000 0.969 54 Q CB 0.517 29.358 28.738 0.170 0.000 1.115 54 Q HN 0.015 nan 8.270 nan 0.000 0.433 55 E N 1.239 121.556 120.200 0.194 0.000 2.132 55 E HA 0.163 4.513 4.350 -0.000 0.000 0.193 55 E C 0.646 177.318 176.600 0.119 0.000 0.951 55 E CA 1.220 57.623 56.400 0.005 0.000 0.843 55 E CB 0.426 29.802 29.700 -0.539 0.000 0.807 55 E HN 0.576 nan 8.360 nan 0.000 0.467 56 G N 1.967 110.981 108.800 0.356 0.000 2.788 56 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 56 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 56 G C -1.892 173.267 174.900 0.431 0.000 1.147 56 G CA -0.237 45.058 45.100 0.324 0.000 0.755 56 G HN -0.095 nan 8.290 nan 0.000 0.634 57 P HA -0.281 nan 4.420 nan 0.000 0.217 57 P C 1.779 179.244 177.300 0.275 0.000 1.158 57 P CA 2.359 65.676 63.100 0.361 0.000 0.887 57 P CB -0.056 31.775 31.700 0.218 0.000 0.792 58 E N 0.049 120.367 120.200 0.198 0.000 2.086 58 E HA -0.271 4.079 4.350 -0.000 0.000 0.205 58 E C 2.269 178.940 176.600 0.118 0.000 1.027 58 E CA 1.472 57.957 56.400 0.141 0.000 0.830 58 E CB -1.802 27.976 29.700 0.130 0.000 0.751 58 E HN 0.332 nan 8.360 nan 0.000 0.456 59 Y N 0.935 121.219 120.300 -0.027 0.000 2.034 59 Y HA -0.267 4.283 4.550 -0.000 0.000 0.269 59 Y C 2.444 178.213 175.900 -0.219 0.000 1.125 59 Y CA 2.484 60.460 58.100 -0.207 0.000 1.097 59 Y CB -0.974 37.248 38.460 -0.396 0.000 0.978 59 Y HN 0.019 nan 8.280 nan 0.000 0.480 60 W N 0.615 122.054 121.300 0.231 0.000 2.292 60 W HA -0.284 4.376 4.660 0.000 0.000 0.304 60 W C 2.473 178.999 176.519 0.012 0.000 1.228 60 W CA 1.495 58.904 57.345 0.106 0.000 1.241 60 W CB -0.642 28.932 29.460 0.191 0.000 1.142 60 W HN 0.253 nan 8.180 nan 0.000 0.520 61 E N 0.908 121.240 120.200 0.219 0.000 2.031 61 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 61 E C 2.140 178.752 176.600 0.020 0.000 0.994 61 E CA 1.828 58.304 56.400 0.127 0.000 0.800 61 E CB -0.488 29.275 29.700 0.106 0.000 0.752 61 E HN 0.183 nan 8.360 nan 0.000 0.447 62 R N 0.073 120.529 120.500 -0.074 0.000 2.103 62 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 62 R C 2.071 178.234 176.300 -0.229 0.000 1.142 62 R CA 1.840 57.846 56.100 -0.158 0.000 0.960 62 R CB -0.135 30.033 30.300 -0.220 0.000 0.858 62 R HN 0.167 nan 8.270 nan 0.000 0.439 63 E N -0.247 119.744 120.200 -0.348 0.000 2.028 63 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 63 E C 2.043 178.656 176.600 0.021 0.000 0.988 63 E CA 1.873 58.069 56.400 -0.341 0.000 0.799 63 E CB -0.593 28.754 29.700 -0.588 0.000 0.755 63 E HN 0.377 nan 8.360 nan 0.000 0.447 64 T N 2.283 116.948 114.554 0.186 0.000 2.778 64 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 64 T C 1.780 176.519 174.700 0.065 0.000 1.050 64 T CA 1.127 63.379 62.100 0.253 0.000 1.137 64 T CB -0.048 68.991 68.868 0.286 0.000 0.860 64 T HN 0.074 nan 8.240 nan 0.000 0.468 65 Q N 1.136 120.941 119.800 0.008 0.000 2.020 65 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 65 Q C 2.393 178.335 176.000 -0.098 0.000 0.982 65 Q CA 1.481 57.261 55.803 -0.039 0.000 0.838 65 Q CB -0.298 28.415 28.738 -0.043 0.000 0.899 65 Q HN 0.505 nan 8.270 nan 0.000 0.423 66 K N 0.602 120.928 120.400 -0.123 0.000 2.032 66 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 66 K C 2.097 178.577 176.600 -0.200 0.000 1.048 66 K CA 1.426 57.617 56.287 -0.160 0.000 0.927 66 K CB -0.348 32.029 32.500 -0.206 0.000 0.712 66 K HN 0.194 nan 8.250 nan 0.000 0.441 67 A N 1.847 124.542 122.820 -0.208 0.000 1.873 67 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 67 A C 1.893 179.069 177.584 -0.680 0.000 1.193 67 A CA 1.703 53.406 52.037 -0.556 0.000 0.629 67 A CB -0.382 17.872 19.000 -1.243 0.000 0.826 67 A HN 0.106 nan 8.150 nan 0.000 0.447 68 K N -0.641 119.495 120.400 -0.439 0.000 2.152 68 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 68 K C 2.062 178.529 176.600 -0.221 0.000 1.048 68 K CA 1.240 57.373 56.287 -0.257 0.000 0.933 68 K CB -0.797 31.649 32.500 -0.091 0.000 0.721 68 K HN 0.530 nan 8.250 nan 0.000 0.447 69 G N 1.318 109.998 108.800 -0.200 0.000 2.414 69 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 69 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 69 G C 1.476 176.313 174.900 -0.107 0.000 1.188 69 G CA 0.267 45.295 45.100 -0.120 0.000 0.783 69 G HN 0.223 nan 8.290 nan 0.000 0.537 70 Q N 0.375 120.043 119.800 -0.221 0.000 2.030 70 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 70 Q C 2.351 178.213 176.000 -0.230 0.000 0.986 70 Q CA 1.717 57.436 55.803 -0.140 0.000 0.843 70 Q CB -0.728 27.859 28.738 -0.251 0.000 0.904 70 Q HN 0.782 nan 8.270 nan 0.000 0.420 71 E N 0.393 120.075 120.200 -0.864 0.000 2.086 71 E HA -0.279 4.071 4.350 -0.000 0.000 0.205 71 E C 1.980 178.554 176.600 -0.043 0.000 1.027 71 E CA 1.649 57.673 56.400 -0.627 0.000 0.830 71 E CB 0.126 29.555 29.700 -0.451 0.000 0.751 71 E HN 0.211 nan 8.360 nan 0.000 0.456 72 Q N -0.402 119.397 119.800 -0.003 0.000 2.096 72 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 72 Q C 1.786 177.888 176.000 0.170 0.000 0.982 72 Q CA 1.702 57.552 55.803 0.078 0.000 0.850 72 Q CB -0.784 27.982 28.738 0.046 0.000 0.901 72 Q HN 0.552 nan 8.270 nan 0.000 0.422 73 W N 0.440 121.780 121.300 0.068 0.000 2.335 73 W HA -0.243 4.417 4.660 0.000 0.000 0.311 73 W C 1.813 178.416 176.519 0.140 0.000 1.213 73 W CA 1.541 58.944 57.345 0.096 0.000 1.274 73 W CB -0.470 29.062 29.460 0.121 0.000 1.148 73 W HN 0.066 nan 8.180 nan 0.000 0.498 74 F N 0.303 120.512 119.950 0.433 0.000 2.075 74 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 74 F C 2.748 178.600 175.800 0.087 0.000 1.113 74 F CA 2.305 60.505 58.000 0.334 0.000 1.218 74 F CB -1.401 37.871 39.000 0.454 0.000 0.984 74 F HN -0.198 nan 8.300 nan 0.000 0.472 75 R N 0.327 120.997 120.500 0.282 0.000 2.153 75 R HA -0.208 4.132 4.340 -0.000 0.000 0.252 75 R C 1.745 178.054 176.300 0.015 0.000 1.158 75 R CA 2.129 58.308 56.100 0.132 0.000 0.975 75 R CB -0.449 29.908 30.300 0.096 0.000 0.871 75 R HN 0.256 nan 8.270 nan 0.000 0.450 76 V N -0.929 118.943 119.914 -0.070 0.000 2.685 76 V HA -0.037 4.083 4.120 -0.000 0.000 0.244 76 V C 2.111 178.039 176.094 -0.278 0.000 1.054 76 V CA 1.371 63.572 62.300 -0.166 0.000 1.076 76 V CB 0.267 31.978 31.823 -0.187 0.000 0.725 76 V HN 0.270 nan 8.190 nan 0.000 0.467 77 S N 0.779 116.225 115.700 -0.424 0.000 2.400 77 S HA -0.165 4.305 4.470 -0.000 0.000 0.232 77 S C 1.923 176.306 174.600 -0.361 0.000 1.025 77 S CA 1.337 59.223 58.200 -0.523 0.000 0.993 77 S CB -0.364 62.352 63.200 -0.807 0.000 0.808 77 S HN 0.323 nan 8.310 nan 0.000 0.478 78 L N 1.922 123.020 121.223 -0.208 0.000 2.046 78 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 78 L C 2.341 179.101 176.870 -0.183 0.000 1.077 78 L CA 1.629 56.391 54.840 -0.130 0.000 0.747 78 L CB -0.819 41.272 42.059 0.052 0.000 0.896 78 L HN 0.214 nan 8.230 nan 0.000 0.432 79 R N -0.855 119.543 120.500 -0.170 0.000 2.081 79 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 79 R C 1.994 178.127 176.300 -0.278 0.000 1.131 79 R CA 1.551 57.544 56.100 -0.179 0.000 0.960 79 R CB -0.400 29.814 30.300 -0.144 0.000 0.856 79 R HN 0.418 nan 8.270 nan 0.000 0.436 80 N N 0.796 119.277 118.700 -0.366 0.000 2.043 80 N HA -0.140 4.600 4.740 -0.000 0.000 0.193 80 N C 1.832 176.902 175.510 -0.734 0.000 1.037 80 N CA 1.109 53.811 53.050 -0.580 0.000 0.851 80 N CB -0.360 37.779 38.487 -0.581 0.000 1.027 80 N HN 0.073 nan 8.380 nan 0.000 0.422 81 L N 0.020 120.919 121.223 -0.540 0.000 2.051 81 L HA -0.212 4.128 4.340 -0.000 0.000 0.214 81 L C 2.166 178.912 176.870 -0.208 0.000 1.076 81 L CA 0.785 55.380 54.840 -0.408 0.000 0.758 81 L CB -0.512 40.936 42.059 -1.018 0.000 0.890 81 L HN 0.219 nan 8.230 nan 0.000 0.433 82 L N 0.043 121.120 121.223 -0.243 0.000 2.043 82 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 82 L C 2.293 179.109 176.870 -0.091 0.000 1.075 82 L CA 2.267 57.023 54.840 -0.140 0.000 0.752 82 L CB -1.042 40.908 42.059 -0.181 0.000 0.891 82 L HN 0.205 nan 8.230 nan 0.000 0.432 83 G N -2.327 106.350 108.800 -0.205 0.000 2.394 83 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 83 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 83 G C 1.311 176.144 174.900 -0.112 0.000 1.165 83 G CA 0.681 45.672 45.100 -0.181 0.000 0.784 83 G HN 0.409 nan 8.290 nan 0.000 0.535 84 Y N 0.062 120.271 120.300 -0.153 0.000 2.151 84 Y HA -0.093 4.457 4.550 -0.000 0.000 0.284 84 Y C 2.061 177.785 175.900 -0.294 0.000 1.166 84 Y CA 0.590 58.521 58.100 -0.283 0.000 1.163 84 Y CB -0.692 37.480 38.460 -0.479 0.000 0.974 84 Y HN 0.297 nan 8.280 nan 0.000 0.511 85 Y N -0.252 120.154 120.300 0.178 0.000 2.470 85 Y HA 0.137 4.687 4.550 -0.000 0.000 0.284 85 Y C 1.106 177.061 175.900 0.092 0.000 1.188 85 Y CA -0.156 58.035 58.100 0.150 0.000 1.269 85 Y CB -0.663 37.928 38.460 0.218 0.000 1.094 85 Y HN 0.217 nan 8.280 nan 0.000 0.518 86 N N 1.268 120.063 118.700 0.159 0.000 2.693 86 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 86 N C -0.800 174.771 175.510 0.102 0.000 1.119 86 N CA 0.149 53.256 53.050 0.094 0.000 0.717 86 N CB -0.486 38.053 38.487 0.085 0.000 1.071 86 N HN 0.541 nan 8.380 nan 0.000 0.555 87 Q N 0.585 120.458 119.800 0.121 0.000 2.332 87 Q HA 0.252 4.592 4.340 -0.000 0.000 0.263 87 Q C 0.106 176.152 176.000 0.077 0.000 0.979 87 Q CA -0.036 55.836 55.803 0.115 0.000 0.885 87 Q CB 0.962 29.779 28.738 0.131 0.000 1.218 87 Q HN 0.149 nan 8.270 nan 0.000 0.405 88 S N 1.369 117.121 115.700 0.087 0.000 2.572 88 S HA 0.263 4.732 4.470 -0.000 0.000 0.279 88 S C 0.198 174.848 174.600 0.084 0.000 1.341 88 S CA -0.602 57.639 58.200 0.067 0.000 1.043 88 S CB 0.798 64.033 63.200 0.059 0.000 0.887 88 S HN 0.706 nan 8.310 nan 0.000 0.516 89 A N 1.578 124.432 122.820 0.056 0.000 2.366 89 A HA 0.553 4.873 4.320 -0.000 0.000 0.250 89 A C 1.516 179.145 177.584 0.076 0.000 1.099 89 A CA 0.081 52.155 52.037 0.061 0.000 0.794 89 A CB -0.965 18.055 19.000 0.032 0.000 1.056 89 A HN 1.939 nan 8.150 nan 0.000 0.499 90 G N -1.228 107.619 108.800 0.078 0.000 2.148 90 G HA2 0.019 3.979 3.960 -0.000 0.000 0.254 90 G HA3 0.019 3.979 3.960 -0.000 0.000 0.254 90 G C 0.920 175.864 174.900 0.073 0.000 0.981 90 G CA 0.903 46.041 45.100 0.065 0.000 0.670 90 G HN 1.782 nan 8.290 nan 0.000 0.528 91 G N -0.849 108.033 108.800 0.136 0.000 2.546 91 G HA2 0.622 4.582 3.960 -0.000 0.000 0.239 91 G HA3 0.622 4.582 3.960 -0.000 0.000 0.239 91 G C 0.165 175.046 174.900 -0.032 0.000 1.476 91 G CA 0.688 45.831 45.100 0.072 0.000 1.064 91 G HN 1.425 nan 8.290 nan 0.000 0.561 92 S N -1.067 114.419 115.700 -0.356 0.000 2.689 92 S HA 0.525 4.995 4.470 -0.000 0.000 0.274 92 S C -1.242 173.009 174.600 -0.581 0.000 1.176 92 S CA -0.749 57.295 58.200 -0.259 0.000 1.014 92 S CB 0.274 63.376 63.200 -0.164 0.000 1.071 92 S HN 0.607 nan 8.310 nan 0.000 0.478 93 H N 1.542 120.636 119.070 0.040 0.000 2.908 93 H HA 0.618 5.174 4.556 -0.000 0.000 0.350 93 H C -0.760 174.610 175.328 0.069 0.000 1.217 93 H CA -0.721 55.341 56.048 0.025 0.000 1.168 93 H CB 2.106 31.937 29.762 0.116 0.000 1.891 93 H HN 0.477 nan 8.280 nan 0.000 0.566 94 T N 1.843 116.501 114.554 0.175 0.000 2.991 94 T HA 0.329 4.679 4.350 -0.000 0.000 0.303 94 T C -0.733 174.160 174.700 0.321 0.000 1.015 94 T CA -0.596 61.621 62.100 0.194 0.000 1.007 94 T CB 1.348 70.267 68.868 0.087 0.000 1.034 94 T HN 0.235 nan 8.240 nan 0.000 0.446 95 L N 3.507 124.972 121.223 0.403 0.000 2.333 95 L HA 0.594 4.934 4.340 -0.000 0.000 0.280 95 L C -0.708 176.467 176.870 0.509 0.000 1.004 95 L CA -0.510 54.623 54.840 0.489 0.000 0.820 95 L CB 1.610 43.974 42.059 0.508 0.000 1.247 95 L HN 0.628 nan 8.230 nan 0.000 0.416 96 Q N 3.544 123.600 119.800 0.426 0.000 2.387 96 Q HA 0.522 4.862 4.340 -0.000 0.000 0.273 96 Q C -1.532 174.642 176.000 0.289 0.000 1.089 96 Q CA -0.610 55.402 55.803 0.348 0.000 0.824 96 Q CB 3.078 31.945 28.738 0.214 0.000 1.367 96 Q HN 0.512 nan 8.270 nan 0.000 0.443 97 Q N 1.975 121.877 119.800 0.170 0.000 2.309 97 Q HA 0.499 4.839 4.340 -0.000 0.000 0.273 97 Q C -1.824 174.058 176.000 -0.196 0.000 1.040 97 Q CA -0.366 55.352 55.803 -0.142 0.000 0.834 97 Q CB 1.899 30.529 28.738 -0.180 0.000 1.345 97 Q HN 0.641 nan 8.270 nan 0.000 0.414 98 M N 2.288 121.697 119.600 -0.319 0.000 2.311 98 M HA 0.539 5.019 4.480 -0.000 0.000 0.325 98 M C -1.029 175.169 176.300 -0.170 0.000 1.061 98 M CA -0.513 54.548 55.300 -0.398 0.000 0.957 98 M CB 2.308 34.573 32.600 -0.558 0.000 1.646 98 M HN 0.751 nan 8.290 nan 0.000 0.434 99 S N 1.231 116.930 115.700 -0.001 0.000 2.556 99 S HA 1.037 5.507 4.470 -0.000 0.000 0.271 99 S C -0.584 174.201 174.600 0.307 0.000 1.135 99 S CA -0.483 57.813 58.200 0.160 0.000 0.858 99 S CB 2.376 65.675 63.200 0.165 0.000 1.114 99 S HN 1.145 nan 8.310 nan 0.000 0.468 100 G N -0.563 108.442 108.800 0.342 0.000 2.343 100 G HA2 0.499 4.459 3.960 -0.000 0.000 0.289 100 G HA3 0.499 4.459 3.960 -0.000 0.000 0.289 100 G C -1.032 174.049 174.900 0.301 0.000 1.295 100 G CA -0.056 45.253 45.100 0.349 0.000 0.869 100 G HN 2.132 nan 8.290 nan 0.000 0.522 101 c N -1.087 117.667 118.600 0.256 0.000 3.086 101 c HA 0.884 5.454 4.570 -0.000 0.000 0.311 101 c C -1.410 172.798 174.090 0.196 0.000 1.260 101 c CA -1.235 55.217 56.329 0.204 0.000 1.426 101 c CB 1.734 44.277 42.510 0.055 0.000 1.826 101 c HN 0.791 nan 8.230 nan 0.000 0.474 102 D N 1.239 121.755 120.400 0.193 0.000 2.248 102 D HA 0.752 5.392 4.640 -0.000 0.000 0.246 102 D C -0.668 175.684 176.300 0.087 0.000 1.027 102 D CA -0.076 54.012 54.000 0.146 0.000 0.853 102 D CB 1.994 42.913 40.800 0.198 0.000 1.243 102 D HN 0.631 nan 8.370 nan 0.000 0.462 103 L N 0.714 121.976 121.223 0.065 0.000 2.354 103 L HA 0.608 4.948 4.340 -0.000 0.000 0.269 103 L C 1.118 178.022 176.870 0.058 0.000 1.005 103 L CA -1.008 53.876 54.840 0.073 0.000 0.819 103 L CB 1.991 44.093 42.059 0.071 0.000 1.311 103 L HN 0.334 nan 8.230 nan 0.000 0.423 104 G N 0.125 108.978 108.800 0.088 0.000 2.516 104 G HA2 0.186 4.146 3.960 -0.000 0.000 0.276 104 G HA3 0.186 4.146 3.960 -0.000 0.000 0.276 104 G C 0.655 175.610 174.900 0.093 0.000 1.390 104 G CA -0.307 44.833 45.100 0.066 0.000 1.050 104 G HN 0.629 nan 8.290 nan 0.000 0.519 105 S N 0.145 115.890 115.700 0.075 0.000 2.515 105 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 105 S C 1.670 176.421 174.600 0.251 0.000 0.987 105 S CA 1.156 59.423 58.200 0.112 0.000 0.936 105 S CB -0.086 63.142 63.200 0.046 0.000 0.766 105 S HN 0.765 nan 8.310 nan 0.000 0.528 106 D N -1.354 119.181 120.400 0.225 0.000 2.350 106 D HA -0.074 4.566 4.640 -0.000 0.000 0.213 106 D C 0.049 176.568 176.300 0.365 0.000 1.031 106 D CA 0.068 54.185 54.000 0.194 0.000 0.861 106 D CB -0.149 40.712 40.800 0.100 0.000 0.926 106 D HN 0.402 nan 8.370 nan 0.000 0.520 107 W N 0.860 122.211 121.300 0.086 0.000 1.619 107 W HA -0.187 4.473 4.660 0.000 0.000 0.250 107 W C 0.297 176.940 176.519 0.207 0.000 1.014 107 W CA -0.553 56.886 57.345 0.156 0.000 0.427 107 W CB -2.020 27.455 29.460 0.026 0.000 2.027 107 W HN -0.023 nan 8.180 nan 0.000 1.216 108 R N 0.512 121.202 120.500 0.317 0.000 2.615 108 R HA 0.388 4.728 4.340 -0.000 0.000 0.270 108 R C 0.564 176.959 176.300 0.158 0.000 1.081 108 R CA -0.884 55.348 56.100 0.220 0.000 1.154 108 R CB 0.256 30.636 30.300 0.134 0.000 1.063 108 R HN -0.074 nan 8.270 nan 0.000 0.519 109 L N 1.654 122.941 121.223 0.106 0.000 2.482 109 L HA -0.017 4.323 4.340 -0.000 0.000 0.273 109 L C 0.387 177.285 176.870 0.046 0.000 1.228 109 L CA 1.042 55.915 54.840 0.056 0.000 0.827 109 L CB 0.397 42.467 42.059 0.020 0.000 1.099 109 L HN 0.634 nan 8.230 nan 0.000 0.494 110 L N 1.751 122.995 121.223 0.035 0.000 2.966 110 L HA 0.392 4.732 4.340 -0.000 0.000 0.262 110 L C 0.274 177.140 176.870 -0.006 0.000 1.068 110 L CA -0.273 54.583 54.840 0.026 0.000 1.004 110 L CB 0.397 42.484 42.059 0.047 0.000 1.629 110 L HN 0.687 nan 8.230 nan 0.000 0.542 111 R N -0.256 120.234 120.500 -0.017 0.000 2.739 111 R HA 0.503 4.843 4.340 -0.000 0.000 0.266 111 R C -1.464 174.734 176.300 -0.169 0.000 1.044 111 R CA -0.275 55.745 56.100 -0.135 0.000 0.885 111 R CB 1.634 31.817 30.300 -0.194 0.000 1.260 111 R HN -0.030 nan 8.270 nan 0.000 0.477 112 G N 1.518 110.140 108.800 -0.296 0.000 2.417 112 G HA2 0.618 4.578 3.960 -0.000 0.000 0.334 112 G HA3 0.618 4.578 3.960 -0.000 0.000 0.334 112 G C -1.803 172.843 174.900 -0.423 0.000 1.150 112 G CA -0.289 44.692 45.100 -0.199 0.000 0.923 112 G HN 0.351 nan 8.290 nan 0.000 0.485 113 Y N 0.433 120.756 120.300 0.039 0.000 2.373 113 Y HA 0.567 5.117 4.550 -0.000 0.000 0.336 113 Y C -0.333 175.593 175.900 0.043 0.000 0.979 113 Y CA -0.973 57.150 58.100 0.038 0.000 1.080 113 Y CB 2.606 41.090 38.460 0.041 0.000 1.190 113 Y HN 0.386 nan 8.280 nan 0.000 0.446 114 L N 5.962 127.285 121.223 0.167 0.000 2.620 114 L HA 0.390 4.730 4.340 -0.000 0.000 0.261 114 L C -1.764 175.227 176.870 0.202 0.000 0.978 114 L CA -0.236 54.673 54.840 0.115 0.000 0.897 114 L CB 1.340 43.445 42.059 0.076 0.000 1.207 114 L HN 0.918 nan 8.230 nan 0.000 0.425 115 Q N 2.762 122.629 119.800 0.111 0.000 2.421 115 Q HA 0.693 5.033 4.340 -0.000 0.000 0.280 115 Q C -1.825 174.255 176.000 0.133 0.000 1.085 115 Q CA -0.833 55.127 55.803 0.262 0.000 0.807 115 Q CB 2.785 31.647 28.738 0.206 0.000 1.405 115 Q HN 0.340 nan 8.270 nan 0.000 0.419 116 F N 0.083 120.171 119.950 0.230 0.000 2.575 116 F HA 0.874 5.401 4.527 -0.000 0.000 0.330 116 F C -0.394 175.568 175.800 0.270 0.000 1.056 116 F CA -0.865 57.291 58.000 0.260 0.000 0.964 116 F CB 2.436 41.636 39.000 0.334 0.000 1.258 116 F HN 0.809 nan 8.300 nan 0.000 0.484 117 A N 1.268 124.357 122.820 0.448 0.000 2.459 117 A HA 0.633 4.953 4.320 -0.000 0.000 0.296 117 A C -2.470 175.333 177.584 0.365 0.000 1.039 117 A CA -0.532 51.719 52.037 0.358 0.000 0.698 117 A CB 0.957 20.097 19.000 0.233 0.000 1.261 117 A HN 0.636 nan 8.150 nan 0.000 0.405 118 Y N 1.966 122.358 120.300 0.153 0.000 2.331 118 Y HA 0.487 5.037 4.550 -0.000 0.000 0.334 118 Y C 0.509 176.423 175.900 0.022 0.000 0.960 118 Y CA -0.854 57.267 58.100 0.035 0.000 1.130 118 Y CB 0.954 39.334 38.460 -0.133 0.000 1.164 118 Y HN 0.919 nan 8.280 nan 0.000 0.458 119 E N 3.723 123.702 120.200 -0.368 0.000 3.413 119 E HA -0.225 4.125 4.350 -0.000 0.000 0.300 119 E C 1.067 177.590 176.600 -0.129 0.000 0.891 119 E CA 1.171 57.352 56.400 -0.365 0.000 1.050 119 E CB -1.630 27.746 29.700 -0.542 0.000 1.534 119 E HN 1.351 nan 8.360 nan 0.000 0.436 120 G N 0.017 108.807 108.800 -0.017 0.000 2.213 120 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.236 120 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.236 120 G C 0.313 175.242 174.900 0.049 0.000 0.991 120 G CA 0.415 45.530 45.100 0.025 0.000 0.629 120 G HN 0.270 nan 8.290 nan 0.000 0.517 121 R N 0.825 121.356 120.500 0.052 0.000 2.486 121 R HA 0.494 4.834 4.340 -0.000 0.000 0.286 121 R C -0.678 175.724 176.300 0.169 0.000 0.999 121 R CA -0.893 55.260 56.100 0.088 0.000 0.993 121 R CB 0.648 30.984 30.300 0.060 0.000 1.084 121 R HN 0.127 nan 8.270 nan 0.000 0.487 122 D N 1.001 121.493 120.400 0.153 0.000 2.506 122 D HA -0.112 4.528 4.640 -0.000 0.000 0.234 122 D C -0.128 176.325 176.300 0.255 0.000 1.143 122 D CA 0.821 54.934 54.000 0.187 0.000 0.871 122 D CB 0.400 41.277 40.800 0.129 0.000 1.190 122 D HN 0.452 nan 8.370 nan 0.000 0.459 123 Y N 2.090 122.489 120.300 0.165 0.000 2.886 123 Y HA 0.424 4.974 4.550 -0.000 0.000 0.244 123 Y C -0.109 175.827 175.900 0.059 0.000 1.017 123 Y CA -0.070 58.114 58.100 0.139 0.000 1.389 123 Y CB 0.650 39.224 38.460 0.190 0.000 1.477 123 Y HN 0.422 nan 8.280 nan 0.000 0.466 124 I N 0.708 121.332 120.570 0.089 0.000 2.743 124 I HA 0.643 4.813 4.170 -0.000 0.000 0.292 124 I C -1.918 174.391 176.117 0.321 0.000 1.343 124 I CA -0.734 60.562 61.300 -0.008 0.000 1.038 124 I CB 1.826 39.606 38.000 -0.367 0.000 1.311 124 I HN 0.176 nan 8.210 nan 0.000 0.426 125 A N 6.041 129.083 122.820 0.369 0.000 2.515 125 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 125 A C -1.970 175.903 177.584 0.482 0.000 1.094 125 A CA -0.584 51.725 52.037 0.454 0.000 0.718 125 A CB 1.758 20.925 19.000 0.279 0.000 1.307 125 A HN 0.677 nan 8.150 nan 0.000 0.408 126 L N 1.819 123.229 121.223 0.313 0.000 2.290 126 L HA 0.350 4.690 4.340 -0.000 0.000 0.284 126 L C -0.047 176.762 176.870 -0.101 0.000 1.078 126 L CA -0.263 54.497 54.840 -0.133 0.000 0.815 126 L CB 0.354 42.238 42.059 -0.291 0.000 1.162 126 L HN 0.698 nan 8.230 nan 0.000 0.435 127 N N 3.371 121.973 118.700 -0.163 0.000 2.399 127 N HA 0.019 4.759 4.740 -0.000 0.000 0.250 127 N C 0.820 176.239 175.510 -0.151 0.000 1.272 127 N CA -0.292 52.691 53.050 -0.111 0.000 0.928 127 N CB 0.540 38.969 38.487 -0.095 0.000 1.158 127 N HN 0.617 nan 8.380 nan 0.000 0.463 128 E N 0.568 120.691 120.200 -0.128 0.000 2.187 128 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 128 E C 0.666 177.185 176.600 -0.135 0.000 1.004 128 E CA 1.443 57.752 56.400 -0.151 0.000 0.813 128 E CB -0.082 29.551 29.700 -0.112 0.000 0.736 128 E HN 0.600 nan 8.360 nan 0.000 0.468 129 D N -0.080 120.250 120.400 -0.117 0.000 2.350 129 D HA -0.156 4.484 4.640 -0.000 0.000 0.216 129 D C 0.980 177.207 176.300 -0.121 0.000 0.968 129 D CA 0.177 54.116 54.000 -0.102 0.000 0.894 129 D CB -0.076 40.674 40.800 -0.083 0.000 0.909 129 D HN 0.018 nan 8.370 nan 0.000 0.520 130 L N -1.393 119.730 121.223 -0.168 0.000 4.625 130 L HA -0.269 4.071 4.340 -0.000 0.000 0.428 130 L C 1.009 177.759 176.870 -0.200 0.000 1.129 130 L CA 0.954 55.682 54.840 -0.185 0.000 0.978 130 L CB -2.177 39.814 42.059 -0.113 0.000 2.043 130 L HN 0.299 nan 8.230 nan 0.000 0.847 131 K N -1.695 118.581 120.400 -0.207 0.000 2.436 131 K HA 0.277 4.597 4.320 -0.000 0.000 0.198 131 K C 0.821 177.287 176.600 -0.223 0.000 1.174 131 K CA 0.934 57.123 56.287 -0.164 0.000 0.951 131 K CB 0.917 33.368 32.500 -0.082 0.000 1.040 131 K HN 0.500 nan 8.250 nan 0.000 0.536 132 T N -1.485 112.903 114.554 -0.277 0.000 2.924 132 T HA 0.503 4.853 4.350 -0.000 0.000 0.291 132 T C -0.684 173.813 174.700 -0.339 0.000 1.045 132 T CA -0.910 61.059 62.100 -0.218 0.000 1.015 132 T CB 1.348 70.178 68.868 -0.065 0.000 1.103 132 T HN 0.076 nan 8.240 nan 0.000 0.496 133 W N 0.083 121.417 121.300 0.055 0.000 2.767 133 W HA 0.667 5.327 4.660 -0.000 0.000 0.375 133 W C -0.184 176.338 176.519 0.004 0.000 1.461 133 W CA -0.701 56.671 57.345 0.045 0.000 1.415 133 W CB 1.165 30.651 29.460 0.043 0.000 1.581 133 W HN 0.626 nan 8.180 nan 0.000 0.672 134 T N 1.286 116.011 114.554 0.284 0.000 3.355 134 T HA 0.494 4.844 4.350 -0.000 0.000 0.324 134 T C -1.103 173.621 174.700 0.039 0.000 0.932 134 T CA -0.602 61.569 62.100 0.119 0.000 1.032 134 T CB 0.647 69.574 68.868 0.098 0.000 1.027 134 T HN 0.510 nan 8.240 nan 0.000 0.456 135 A N 2.173 124.959 122.820 -0.055 0.000 2.260 135 A HA 0.766 5.086 4.320 -0.000 0.000 0.312 135 A C 1.512 179.005 177.584 -0.152 0.000 1.321 135 A CA -0.180 51.739 52.037 -0.196 0.000 0.928 135 A CB 0.223 19.052 19.000 -0.284 0.000 1.158 135 A HN 1.036 nan 8.150 nan 0.000 0.542 136 A N 2.809 125.543 122.820 -0.143 0.000 1.917 136 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 136 A C 0.912 178.466 177.584 -0.049 0.000 1.182 136 A CA 2.271 54.275 52.037 -0.055 0.000 0.633 136 A CB -0.520 18.483 19.000 0.005 0.000 0.819 136 A HN 0.958 nan 8.150 nan 0.000 0.448 137 D N -5.314 115.026 120.400 -0.101 0.000 2.798 137 D HA 0.421 5.061 4.640 -0.000 0.000 0.308 137 D C 0.771 176.989 176.300 -0.135 0.000 1.187 137 D CA -0.692 53.277 54.000 -0.052 0.000 1.033 137 D CB -0.040 40.807 40.800 0.077 0.000 1.445 137 D HN -0.169 nan 8.370 nan 0.000 0.550 138 M N 0.028 119.568 119.600 -0.100 0.000 2.065 138 M HA -0.059 4.421 4.480 -0.000 0.000 0.259 138 M C 2.150 178.278 176.300 -0.286 0.000 1.069 138 M CA 2.194 57.399 55.300 -0.158 0.000 1.110 138 M CB -1.568 30.968 32.600 -0.105 0.000 1.328 138 M HN 0.720 nan 8.290 nan 0.000 0.405 139 A N 0.031 122.642 122.820 -0.348 0.000 1.948 139 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 139 A C 2.356 179.533 177.584 -0.678 0.000 1.177 139 A CA 2.301 53.963 52.037 -0.625 0.000 0.636 139 A CB -0.953 17.498 19.000 -0.914 0.000 0.815 139 A HN 0.531 nan 8.150 nan 0.000 0.449 140 A N -1.272 121.181 122.820 -0.613 0.000 2.015 140 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 140 A C 2.095 179.286 177.584 -0.654 0.000 1.163 140 A CA 1.476 52.950 52.037 -0.939 0.000 0.646 140 A CB -0.387 18.026 19.000 -0.978 0.000 0.806 140 A HN 0.557 nan 8.150 nan 0.000 0.448 141 Q N 0.023 119.550 119.800 -0.455 0.000 2.002 141 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 141 Q C 2.190 177.974 176.000 -0.361 0.000 0.988 141 Q CA 1.692 57.295 55.803 -0.333 0.000 0.843 141 Q CB -0.541 28.056 28.738 -0.235 0.000 0.908 141 Q HN 0.769 nan 8.270 nan 0.000 0.420 142 I N 0.682 121.012 120.570 -0.400 0.000 2.087 142 I HA -0.350 3.820 4.170 -0.000 0.000 0.240 142 I C 2.395 178.267 176.117 -0.408 0.000 1.054 142 I CA 1.740 62.821 61.300 -0.364 0.000 1.311 142 I CB -0.819 36.918 38.000 -0.438 0.000 1.024 142 I HN 0.211 nan 8.210 nan 0.000 0.402 143 T N 0.189 114.392 114.554 -0.584 0.000 2.635 143 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 143 T C 2.004 176.194 174.700 -0.850 0.000 1.040 143 T CA 1.787 63.460 62.100 -0.711 0.000 1.156 143 T CB -0.384 67.992 68.868 -0.820 0.000 0.863 143 T HN 0.308 nan 8.240 nan 0.000 0.430 144 R N 0.631 120.687 120.500 -0.739 0.000 2.096 144 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 144 R C 2.590 178.704 176.300 -0.310 0.000 1.139 144 R CA 1.780 57.528 56.100 -0.586 0.000 0.952 144 R CB -0.158 29.930 30.300 -0.353 0.000 0.854 144 R HN 0.201 nan 8.270 nan 0.000 0.436 145 R N 0.830 121.191 120.500 -0.232 0.000 2.080 145 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 145 R C 2.291 178.563 176.300 -0.047 0.000 1.137 145 R CA 2.282 58.320 56.100 -0.103 0.000 0.943 145 R CB -0.220 30.019 30.300 -0.101 0.000 0.846 145 R HN 0.167 nan 8.270 nan 0.000 0.431 146 K N -0.914 119.437 120.400 -0.082 0.000 2.063 146 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 146 K C 1.343 178.071 176.600 0.213 0.000 1.048 146 K CA 1.698 58.008 56.287 0.039 0.000 0.928 146 K CB -0.171 32.343 32.500 0.024 0.000 0.713 146 K HN 0.250 nan 8.250 nan 0.000 0.442 147 W N 1.751 122.969 121.300 -0.137 0.000 2.800 147 W HA 0.067 4.727 4.660 0.000 0.000 0.249 147 W C 1.465 178.018 176.519 0.056 0.000 1.294 147 W CA 0.237 57.520 57.345 -0.103 0.000 1.402 147 W CB -0.135 29.087 29.460 -0.396 0.000 1.126 147 W HN 0.280 nan 8.180 nan 0.000 0.652 148 E N -0.241 120.114 120.200 0.259 0.000 2.060 148 E HA -0.133 4.217 4.350 -0.000 0.000 0.189 148 E C 1.760 178.473 176.600 0.188 0.000 0.974 148 E CA 0.723 57.285 56.400 0.271 0.000 0.808 148 E CB -0.353 29.467 29.700 0.200 0.000 0.768 148 E HN 0.283 nan 8.360 nan 0.000 0.453 149 Q N 0.500 120.380 119.800 0.133 0.000 2.508 149 Q HA -0.072 4.268 4.340 -0.000 0.000 0.214 149 Q C 1.657 177.715 176.000 0.098 0.000 0.979 149 Q CA 1.218 57.078 55.803 0.096 0.000 0.911 149 Q CB 0.100 28.878 28.738 0.067 0.000 0.969 149 Q HN 0.127 nan 8.270 nan 0.000 0.504 150 S N -2.312 113.466 115.700 0.131 0.000 2.578 150 S HA 0.264 4.734 4.470 -0.000 0.000 0.231 150 S C 1.324 175.988 174.600 0.106 0.000 0.994 150 S CA 0.177 58.436 58.200 0.099 0.000 0.956 150 S CB 0.775 64.028 63.200 0.089 0.000 0.870 150 S HN 0.412 nan 8.310 nan 0.000 0.494 151 G N 1.446 110.340 108.800 0.158 0.000 2.200 151 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 151 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 151 G C 1.167 176.179 174.900 0.187 0.000 0.993 151 G CA 0.317 45.516 45.100 0.166 0.000 0.701 151 G HN 1.392 nan 8.290 nan 0.000 0.524 152 A N -0.218 122.716 122.820 0.191 0.000 2.104 152 A HA 0.134 4.454 4.320 -0.000 0.000 0.223 152 A C 2.801 180.591 177.584 0.344 0.000 1.164 152 A CA 2.546 54.663 52.037 0.134 0.000 0.659 152 A CB -0.726 18.259 19.000 -0.025 0.000 0.808 152 A HN 1.878 nan 8.150 nan 0.000 0.465 153 A N -0.296 122.847 122.820 0.539 0.000 1.933 153 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 153 A C 1.864 179.576 177.584 0.213 0.000 1.175 153 A CA 1.655 53.969 52.037 0.460 0.000 0.628 153 A CB -0.475 18.636 19.000 0.184 0.000 0.814 153 A HN 0.648 nan 8.150 nan 0.000 0.444 154 E N -1.279 119.010 120.200 0.150 0.000 2.085 154 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 154 E C 1.963 178.608 176.600 0.075 0.000 0.994 154 E CA 1.427 57.878 56.400 0.086 0.000 0.801 154 E CB -0.338 29.406 29.700 0.073 0.000 0.743 154 E HN 0.837 nan 8.360 nan 0.000 0.453 155 H N 0.044 119.074 119.070 -0.067 0.000 2.289 155 H HA -0.217 4.339 4.556 -0.000 0.000 0.296 155 H C 1.597 176.835 175.328 -0.150 0.000 1.091 155 H CA 2.008 57.942 56.048 -0.189 0.000 1.274 155 H CB -0.462 29.057 29.762 -0.406 0.000 1.364 155 H HN 0.224 nan 8.280 nan 0.000 0.490 156 Y N 0.729 120.937 120.300 -0.153 0.000 2.242 156 Y HA -0.112 4.438 4.550 0.000 0.000 0.291 156 Y C 2.830 178.710 175.900 -0.033 0.000 1.137 156 Y CA 1.477 59.498 58.100 -0.132 0.000 1.181 156 Y CB -0.461 38.020 38.460 0.036 0.000 0.989 156 Y HN 0.227 nan 8.280 nan 0.000 0.527 157 K N 0.564 121.026 120.400 0.103 0.000 2.074 157 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 157 K C 2.269 178.881 176.600 0.020 0.000 1.048 157 K CA 1.318 57.628 56.287 0.038 0.000 0.926 157 K CB -0.327 32.181 32.500 0.013 0.000 0.713 157 K HN 0.270 nan 8.250 nan 0.000 0.444 158 A N 0.552 123.386 122.820 0.022 0.000 1.858 158 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 158 A C 2.106 179.713 177.584 0.039 0.000 1.190 158 A CA 1.626 53.681 52.037 0.029 0.000 0.617 158 A CB -1.085 17.944 19.000 0.049 0.000 0.827 158 A HN 0.612 nan 8.150 nan 0.000 0.443 159 Y N 0.641 120.894 120.300 -0.078 0.000 2.128 159 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 159 Y C 1.946 177.850 175.900 0.006 0.000 1.154 159 Y CA 1.925 59.994 58.100 -0.052 0.000 1.149 159 Y CB -0.499 37.884 38.460 -0.128 0.000 0.976 159 Y HN 0.203 nan 8.280 nan 0.000 0.505 160 L N 0.077 121.171 121.223 -0.214 0.000 2.046 160 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 160 L C 2.325 179.077 176.870 -0.197 0.000 1.077 160 L CA 1.972 56.657 54.840 -0.259 0.000 0.747 160 L CB -0.506 41.528 42.059 -0.043 0.000 0.896 160 L HN 0.308 nan 8.230 nan 0.000 0.432 161 E N -0.639 119.492 120.200 -0.115 0.000 2.230 161 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 161 E C 1.823 178.373 176.600 -0.084 0.000 0.987 161 E CA 0.633 56.985 56.400 -0.080 0.000 0.841 161 E CB 0.058 29.732 29.700 -0.043 0.000 0.783 161 E HN 0.536 nan 8.360 nan 0.000 0.481 162 G N 1.142 109.888 108.800 -0.089 0.000 2.593 162 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.212 162 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.212 162 G C 1.139 176.005 174.900 -0.057 0.000 1.934 162 G CA 0.131 45.200 45.100 -0.052 0.000 0.861 162 G HN 0.129 nan 8.290 nan 0.000 0.629 163 E N -0.580 119.634 120.200 0.024 0.000 2.108 163 E HA -0.278 4.072 4.350 -0.000 0.000 0.203 163 E C 2.435 179.116 176.600 0.135 0.000 1.022 163 E CA 1.704 58.227 56.400 0.204 0.000 0.823 163 E CB -0.387 29.526 29.700 0.355 0.000 0.744 163 E HN 0.335 nan 8.360 nan 0.000 0.456 164 c N -0.229 118.195 118.600 -0.293 0.000 2.393 164 c HA -0.160 4.410 4.570 -0.000 0.000 0.276 164 c C 2.681 176.727 174.090 -0.073 0.000 1.215 164 c CA 1.388 57.574 56.329 -0.239 0.000 1.743 164 c CB -0.931 41.291 42.510 -0.480 0.000 2.044 164 c HN 0.426 nan 8.230 nan 0.000 0.464 165 V N 0.459 120.274 119.914 -0.165 0.000 2.453 165 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 165 V C 2.480 178.310 176.094 -0.440 0.000 1.048 165 V CA 2.180 64.306 62.300 -0.291 0.000 1.049 165 V CB -0.914 30.750 31.823 -0.266 0.000 0.672 165 V HN 0.640 nan 8.190 nan 0.000 0.457 166 E N -0.698 119.360 120.200 -0.237 0.000 2.077 166 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 166 E C 2.048 178.435 176.600 -0.356 0.000 0.989 166 E CA 1.904 58.146 56.400 -0.264 0.000 0.800 166 E CB -0.149 29.413 29.700 -0.230 0.000 0.746 166 E HN 0.729 nan 8.360 nan 0.000 0.452 167 W N 0.450 121.635 121.300 -0.191 0.000 2.418 167 W HA -0.066 4.594 4.660 0.000 0.000 0.292 167 W C 2.169 178.436 176.519 -0.420 0.000 1.213 167 W CA 0.173 57.312 57.345 -0.343 0.000 1.283 167 W CB -0.426 28.895 29.460 -0.233 0.000 1.119 167 W HN 0.204 nan 8.180 nan 0.000 0.542 168 L N 0.028 121.267 121.223 0.027 0.000 2.042 168 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 168 L C 2.140 178.968 176.870 -0.070 0.000 1.076 168 L CA 2.159 57.031 54.840 0.054 0.000 0.749 168 L CB -1.258 40.781 42.059 -0.033 0.000 0.893 168 L HN 0.147 nan 8.230 nan 0.000 0.432 169 H N -1.084 117.914 119.070 -0.120 0.000 2.290 169 H HA -0.220 4.336 4.556 -0.000 0.000 0.298 169 H C 2.307 177.615 175.328 -0.033 0.000 1.087 169 H CA 1.276 57.295 56.048 -0.047 0.000 1.291 169 H CB -0.004 29.834 29.762 0.127 0.000 1.369 169 H HN 0.302 nan 8.280 nan 0.000 0.492 170 R N 0.832 121.316 120.500 -0.027 0.000 2.122 170 R HA -0.245 4.095 4.340 -0.000 0.000 0.236 170 R C 1.818 178.123 176.300 0.008 0.000 1.129 170 R CA 2.032 58.063 56.100 -0.114 0.000 0.925 170 R CB -1.019 29.052 30.300 -0.381 0.000 0.850 170 R HN 0.264 nan 8.270 nan 0.000 0.431 171 Y N 0.470 120.836 120.300 0.110 0.000 2.069 171 Y HA -0.222 4.328 4.550 0.000 0.000 0.278 171 Y C 2.209 177.983 175.900 -0.210 0.000 1.175 171 Y CA 1.273 59.416 58.100 0.072 0.000 1.134 171 Y CB -1.062 37.459 38.460 0.102 0.000 0.965 171 Y HN 0.087 nan 8.280 nan 0.000 0.498 172 L N 0.272 121.435 121.223 -0.100 0.000 2.043 172 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 172 L C 2.156 178.963 176.870 -0.105 0.000 1.075 172 L CA 1.756 56.416 54.840 -0.300 0.000 0.752 172 L CB -0.973 40.694 42.059 -0.653 0.000 0.891 172 L HN 0.203 nan 8.230 nan 0.000 0.432 173 K N -0.689 119.746 120.400 0.059 0.000 2.148 173 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 173 K C 0.377 176.979 176.600 0.003 0.000 1.050 173 K CA 0.400 56.739 56.287 0.087 0.000 0.942 173 K CB -0.126 32.434 32.500 0.101 0.000 0.724 173 K HN 0.366 nan 8.250 nan 0.000 0.446 174 N N 0.786 119.477 118.700 -0.016 0.000 2.518 174 N HA 0.124 4.864 4.740 -0.000 0.000 0.283 174 N C -0.091 175.302 175.510 -0.196 0.000 1.119 174 N CA 0.288 53.344 53.050 0.009 0.000 0.983 174 N CB 0.967 39.585 38.487 0.218 0.000 1.139 174 N HN 0.202 nan 8.380 nan 0.000 0.465 175 G N 1.847 110.609 108.800 -0.063 0.000 2.793 175 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.335 175 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.335 175 G C -0.526 174.148 174.900 -0.378 0.000 0.098 175 G CA -0.339 44.681 45.100 -0.133 0.000 1.221 175 G HN 0.735 nan 8.290 nan 0.000 0.582 176 N N 2.428 121.025 118.700 -0.171 0.000 2.707 176 N HA 0.466 5.206 4.740 -0.000 0.000 0.235 176 N C 0.841 176.322 175.510 -0.049 0.000 1.028 176 N CA 0.134 53.101 53.050 -0.139 0.000 0.906 176 N CB 1.631 40.084 38.487 -0.058 0.000 1.131 176 N HN 0.711 nan 8.380 nan 0.000 0.509 177 A N 1.839 124.632 122.820 -0.046 0.000 2.984 177 A HA 0.089 4.409 4.320 -0.000 0.000 0.212 177 A C 1.787 179.415 177.584 0.074 0.000 2.164 177 A CA 1.001 53.076 52.037 0.063 0.000 0.982 177 A CB -0.731 18.369 19.000 0.166 0.000 1.352 177 A HN 0.489 nan 8.150 nan 0.000 0.491 178 T N -2.849 111.763 114.554 0.097 0.000 3.023 178 T HA 0.145 4.495 4.350 -0.000 0.000 0.249 178 T C 1.592 176.439 174.700 0.245 0.000 1.050 178 T CA 0.847 63.023 62.100 0.127 0.000 1.088 178 T CB -0.294 68.575 68.868 0.002 0.000 0.946 178 T HN 0.036 nan 8.240 nan 0.000 0.480 179 L N 1.444 122.783 121.223 0.194 0.000 1.955 179 L HA 0.075 4.415 4.340 -0.000 0.000 0.213 179 L C 2.508 179.470 176.870 0.153 0.000 1.072 179 L CA 1.488 56.447 54.840 0.199 0.000 0.755 179 L CB -1.749 40.342 42.059 0.053 0.000 0.888 179 L HN 0.253 nan 8.230 nan 0.000 0.432 180 L N -1.122 120.143 121.223 0.071 0.000 2.119 180 L HA -0.275 4.065 4.340 -0.000 0.000 0.226 180 L C 1.641 178.579 176.870 0.113 0.000 1.093 180 L CA 1.998 56.883 54.840 0.076 0.000 0.806 180 L CB -0.191 41.891 42.059 0.039 0.000 0.902 180 L HN 0.306 nan 8.230 nan 0.000 0.444 181 R N -2.056 118.521 120.500 0.130 0.000 3.150 181 R HA 0.661 5.001 4.340 -0.000 0.000 0.236 181 R C -0.664 175.738 176.300 0.170 0.000 1.469 181 R CA -0.067 56.109 56.100 0.125 0.000 1.045 181 R CB 1.066 31.432 30.300 0.111 0.000 1.481 181 R HN 0.167 nan 8.270 nan 0.000 0.506 182 T N -1.686 112.961 114.554 0.156 0.000 3.032 182 T HA 0.281 4.631 4.350 -0.000 0.000 0.312 182 T C -1.108 173.740 174.700 0.246 0.000 1.078 182 T CA -1.069 61.149 62.100 0.196 0.000 1.028 182 T CB 1.735 70.628 68.868 0.042 0.000 1.091 182 T HN 0.315 nan 8.240 nan 0.000 0.457 183 D N 2.776 123.387 120.400 0.351 0.000 2.351 183 D HA 0.274 4.914 4.640 -0.000 0.000 0.251 183 D C -0.004 176.495 176.300 0.333 0.000 1.137 183 D CA -0.040 54.143 54.000 0.305 0.000 0.879 183 D CB 1.303 42.286 40.800 0.305 0.000 1.181 183 D HN 0.541 nan 8.370 nan 0.000 0.448 184 S N 3.284 119.136 115.700 0.253 0.000 2.513 184 S HA 0.254 4.724 4.470 -0.000 0.000 0.276 184 S C -2.007 172.707 174.600 0.189 0.000 1.254 184 S CA -1.152 57.194 58.200 0.243 0.000 1.053 184 S CB 1.190 64.492 63.200 0.169 0.000 0.958 184 S HN 0.365 nan 8.310 nan 0.000 0.491 185 P HA 0.058 nan 4.420 nan 0.000 0.268 185 P C -0.621 176.747 177.300 0.114 0.000 1.204 185 P CA -0.323 62.842 63.100 0.108 0.000 0.768 185 P CB 0.544 32.104 31.700 -0.233 0.000 0.842 186 K N 2.414 122.918 120.400 0.174 0.000 2.130 186 K HA 0.639 4.959 4.320 -0.000 0.000 0.268 186 K C -0.916 175.797 176.600 0.188 0.000 0.983 186 K CA -0.585 55.798 56.287 0.161 0.000 0.893 186 K CB 1.620 34.224 32.500 0.172 0.000 1.066 186 K HN 0.585 nan 8.250 nan 0.000 0.450 187 A N 3.022 125.943 122.820 0.168 0.000 2.486 187 A HA 0.799 5.119 4.320 -0.000 0.000 0.289 187 A C -1.270 176.464 177.584 0.249 0.000 1.176 187 A CA -0.540 51.586 52.037 0.148 0.000 0.757 187 A CB 1.074 20.093 19.000 0.033 0.000 1.337 187 A HN 1.086 nan 8.150 nan 0.000 0.423 188 H N -2.369 116.801 119.070 0.168 0.000 2.938 188 H HA 0.481 5.037 4.556 -0.000 0.000 0.273 188 H C -2.214 173.271 175.328 0.261 0.000 1.380 188 H CA -0.562 55.591 56.048 0.175 0.000 1.314 188 H CB -0.073 29.769 29.762 0.133 0.000 1.880 188 H HN 0.648 nan 8.280 nan 0.000 0.489 189 V N 1.403 121.539 119.914 0.371 0.000 2.881 189 V HA 0.661 4.781 4.120 -0.000 0.000 0.316 189 V C 0.399 176.692 176.094 0.332 0.000 1.070 189 V CA -0.107 62.421 62.300 0.380 0.000 0.976 189 V CB 1.710 33.813 31.823 0.466 0.000 1.038 189 V HN 1.057 nan 8.190 nan 0.000 0.446 190 T N -0.986 113.604 114.554 0.061 0.000 2.909 190 T HA 0.584 4.934 4.350 -0.000 0.000 0.299 190 T C -1.014 173.180 174.700 -0.842 0.000 1.073 190 T CA -0.655 61.239 62.100 -0.343 0.000 0.999 190 T CB 1.475 70.157 68.868 -0.309 0.000 1.098 190 T HN 0.730 nan 8.240 nan 0.000 0.477 191 H N 1.371 119.656 119.070 -1.308 0.000 2.489 191 H HA 0.537 5.093 4.556 -0.000 0.000 0.322 191 H C -0.685 174.138 175.328 -0.843 0.000 1.091 191 H CA -0.148 55.177 56.048 -1.204 0.000 1.291 191 H CB 0.474 29.440 29.762 -1.327 0.000 1.436 191 H HN 0.614 nan 8.280 nan 0.000 0.480 192 H N 5.767 124.408 119.070 -0.715 0.000 2.924 192 H HA 0.201 4.757 4.556 -0.000 0.000 0.333 192 H C -2.619 172.460 175.328 -0.415 0.000 0.979 192 H CA -2.313 53.489 56.048 -0.410 0.000 1.326 192 H CB 1.623 31.200 29.762 -0.308 0.000 1.600 192 H HN 0.646 nan 8.280 nan 0.000 0.520 193 P HA 0.008 nan 4.420 nan 0.000 0.264 193 P C 0.679 177.919 177.300 -0.099 0.000 1.193 193 P CA -0.032 63.019 63.100 -0.083 0.000 0.763 193 P CB 1.670 33.368 31.700 -0.002 0.000 0.810 194 R N 2.707 123.138 120.500 -0.117 0.000 2.342 194 R HA 0.163 4.503 4.340 -0.000 0.000 0.204 194 R C 0.628 176.882 176.300 -0.076 0.000 0.882 194 R CA 1.259 57.294 56.100 -0.109 0.000 1.041 194 R CB 0.244 30.456 30.300 -0.148 0.000 1.188 194 R HN 0.627 nan 8.270 nan 0.000 0.598 195 S N -1.692 113.971 115.700 -0.061 0.000 3.554 195 S HA 0.265 4.735 4.470 -0.000 0.000 0.300 195 S C -1.455 173.129 174.600 -0.027 0.000 1.181 195 S CA -0.893 57.282 58.200 -0.042 0.000 1.296 195 S CB 0.174 63.347 63.200 -0.045 0.000 1.613 195 S HN -0.036 nan 8.310 nan 0.000 0.487 196 K N 1.933 122.320 120.400 -0.022 0.000 2.262 196 K HA 0.549 4.869 4.320 -0.000 0.000 0.288 196 K C 1.143 177.738 176.600 -0.009 0.000 1.090 196 K CA 0.807 57.087 56.287 -0.011 0.000 0.918 196 K CB -0.385 32.109 32.500 -0.009 0.000 1.139 196 K HN 1.473 nan 8.250 nan 0.000 0.462 197 G N 2.772 111.572 108.800 -0.001 0.000 2.220 197 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.269 197 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.269 197 G C -0.040 174.860 174.900 -0.001 0.000 0.977 197 G CA 0.689 45.793 45.100 0.007 0.000 0.634 197 G HN 0.588 nan 8.290 nan 0.000 0.539 198 E N -0.761 119.423 120.200 -0.026 0.000 2.243 198 E HA 0.719 5.069 4.350 -0.000 0.000 0.260 198 E C 0.316 176.860 176.600 -0.093 0.000 0.985 198 E CA -0.331 56.032 56.400 -0.061 0.000 0.858 198 E CB 2.479 32.132 29.700 -0.078 0.000 1.210 198 E HN 0.821 nan 8.360 nan 0.000 0.411 199 V N -2.508 117.305 119.914 -0.168 0.000 3.112 199 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 199 V C -0.911 174.969 176.094 -0.356 0.000 1.364 199 V CA -0.912 61.217 62.300 -0.285 0.000 1.058 199 V CB 1.694 33.253 31.823 -0.441 0.000 1.079 199 V HN 0.833 nan 8.190 nan 0.000 0.463 200 T N 0.055 114.343 114.554 -0.442 0.000 2.848 200 T HA 0.795 5.145 4.350 -0.000 0.000 0.285 200 T C -0.871 173.530 174.700 -0.498 0.000 0.995 200 T CA -0.479 61.378 62.100 -0.405 0.000 0.970 200 T CB 1.291 70.007 68.868 -0.254 0.000 0.976 200 T HN 0.812 nan 8.240 nan 0.000 0.441 201 L N 2.337 123.243 121.223 -0.529 0.000 2.307 201 L HA 0.708 5.048 4.340 -0.000 0.000 0.284 201 L C 0.185 176.912 176.870 -0.239 0.000 1.023 201 L CA -0.978 53.584 54.840 -0.463 0.000 0.810 201 L CB 1.770 43.444 42.059 -0.642 0.000 1.231 201 L HN 0.562 nan 8.230 nan 0.000 0.423 202 R N 2.163 122.674 120.500 0.018 0.000 2.388 202 R HA 0.359 4.699 4.340 -0.000 0.000 0.314 202 R C -1.181 175.360 176.300 0.402 0.000 0.959 202 R CA -0.266 55.917 56.100 0.138 0.000 0.851 202 R CB 1.233 31.569 30.300 0.060 0.000 1.168 202 R HN 0.682 nan 8.270 nan 0.000 0.472 203 c N 6.515 125.400 118.600 0.475 0.000 2.373 203 c HA 0.480 5.050 4.570 -0.000 0.000 0.354 203 c C -0.908 173.233 174.090 0.085 0.000 1.249 203 c CA -0.521 55.941 56.329 0.221 0.000 1.784 203 c CB -0.860 41.561 42.510 -0.148 0.000 2.408 203 c HN 0.837 nan 8.230 nan 0.000 0.542 204 W N 4.561 125.794 121.300 -0.112 0.000 2.475 204 W HA 0.597 5.257 4.660 -0.000 0.000 0.317 204 W C -0.058 176.391 176.519 -0.116 0.000 1.046 204 W CA -0.407 56.870 57.345 -0.113 0.000 1.215 204 W CB 1.318 30.551 29.460 -0.379 0.000 1.335 204 W HN 0.887 nan 8.180 nan 0.000 0.471 205 A N 4.978 127.957 122.820 0.265 0.000 2.304 205 A HA 0.902 5.222 4.320 -0.000 0.000 0.314 205 A C -1.302 176.587 177.584 0.507 0.000 1.187 205 A CA -0.534 51.656 52.037 0.254 0.000 0.810 205 A CB 0.503 19.524 19.000 0.037 0.000 1.183 205 A HN 0.695 nan 8.150 nan 0.000 0.487 206 L N 1.235 122.736 121.223 0.463 0.000 2.371 206 L HA 0.731 5.071 4.340 -0.000 0.000 0.262 206 L C 1.058 178.126 176.870 0.331 0.000 1.006 206 L CA -0.320 54.762 54.840 0.404 0.000 0.818 206 L CB 2.136 44.404 42.059 0.349 0.000 1.354 206 L HN 1.202 nan 8.230 nan 0.000 0.415 207 G N 1.665 110.563 108.800 0.163 0.000 2.295 207 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.287 207 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.287 207 G C -0.464 174.557 174.900 0.202 0.000 1.055 207 G CA 0.664 45.833 45.100 0.115 0.000 0.922 207 G HN 0.543 nan 8.290 nan 0.000 0.503 208 F N -1.690 118.340 119.950 0.134 0.000 2.523 208 F HA 0.908 5.435 4.527 -0.000 0.000 0.329 208 F C -0.439 175.549 175.800 0.315 0.000 1.061 208 F CA -2.775 55.285 58.000 0.101 0.000 0.967 208 F CB 1.520 40.404 39.000 -0.193 0.000 1.218 208 F HN 0.290 nan 8.300 nan 0.000 0.480 209 Y N 2.347 122.901 120.300 0.423 0.000 2.474 209 Y HA 0.469 5.019 4.550 -0.000 0.000 0.326 209 Y C -3.067 173.095 175.900 0.436 0.000 1.160 209 Y CA -2.620 55.721 58.100 0.402 0.000 1.056 209 Y CB 2.042 40.682 38.460 0.300 0.000 1.330 209 Y HN 0.536 nan 8.280 nan 0.000 0.447 210 P HA 0.168 nan 4.420 nan 0.000 0.275 210 P C -0.100 177.264 177.300 0.106 0.000 1.270 210 P CA 0.581 63.406 63.100 -0.458 0.000 0.791 210 P CB 0.850 32.246 31.700 -0.506 0.000 1.089 211 A N -0.349 122.318 122.820 -0.255 0.000 2.168 211 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 211 A C 0.452 178.033 177.584 -0.005 0.000 1.152 211 A CA 0.782 52.561 52.037 -0.429 0.000 0.716 211 A CB -1.223 16.927 19.000 -1.417 0.000 0.794 211 A HN 0.514 nan 8.150 nan 0.000 0.465 212 D N -0.691 119.710 120.400 0.002 0.000 2.389 212 D HA 0.534 5.174 4.640 -0.000 0.000 0.247 212 D C -0.370 175.998 176.300 0.113 0.000 1.128 212 D CA 0.812 54.822 54.000 0.017 0.000 0.884 212 D CB 1.072 41.851 40.800 -0.036 0.000 1.194 212 D HN 0.346 nan 8.370 nan 0.000 0.441 213 I N 0.457 121.044 120.570 0.028 0.000 2.897 213 I HA 0.271 4.441 4.170 -0.000 0.000 0.299 213 I C -1.546 174.546 176.117 -0.042 0.000 1.527 213 I CA -0.257 61.018 61.300 -0.042 0.000 0.979 213 I CB 2.140 39.872 38.000 -0.447 0.000 1.360 213 I HN 0.259 nan 8.210 nan 0.000 0.495 214 T N 5.827 120.379 114.554 -0.003 0.000 2.921 214 T HA 0.658 5.008 4.350 -0.000 0.000 0.297 214 T C -1.389 173.364 174.700 0.088 0.000 1.013 214 T CA -0.424 61.709 62.100 0.057 0.000 0.990 214 T CB 1.614 70.532 68.868 0.083 0.000 1.023 214 T HN 0.206 nan 8.240 nan 0.000 0.447 215 L N 3.345 124.587 121.223 0.031 0.000 2.362 215 L HA 0.868 5.208 4.340 -0.000 0.000 0.271 215 L C 0.287 177.165 176.870 0.013 0.000 1.002 215 L CA -0.403 54.417 54.840 -0.033 0.000 0.818 215 L CB 1.843 43.864 42.059 -0.064 0.000 1.298 215 L HN 0.964 nan 8.230 nan 0.000 0.420 216 T N -2.129 112.389 114.554 -0.061 0.000 2.932 216 T HA 0.550 4.900 4.350 -0.000 0.000 0.318 216 T C -1.459 173.177 174.700 -0.107 0.000 1.265 216 T CA -0.736 61.377 62.100 0.021 0.000 1.036 216 T CB 0.802 69.749 68.868 0.131 0.000 1.209 216 T HN 0.320 nan 8.240 nan 0.000 0.484 217 W N 1.216 122.576 121.300 0.101 0.000 2.520 217 W HA 0.614 5.274 4.660 0.000 0.000 0.323 217 W C 0.073 176.668 176.519 0.126 0.000 1.062 217 W CA -0.509 56.909 57.345 0.122 0.000 1.215 217 W CB 1.901 31.446 29.460 0.142 0.000 1.340 217 W HN 0.645 nan 8.180 nan 0.000 0.516 218 Q N 3.024 123.052 119.800 0.380 0.000 2.340 218 Q HA 0.490 4.830 4.340 -0.000 0.000 0.268 218 Q C -1.360 174.724 176.000 0.140 0.000 1.031 218 Q CA -1.308 54.626 55.803 0.217 0.000 0.804 218 Q CB 2.645 31.453 28.738 0.116 0.000 1.286 218 Q HN 0.343 nan 8.270 nan 0.000 0.448 219 L N 4.119 125.342 121.223 -0.000 0.000 2.384 219 L HA 0.415 4.755 4.340 -0.000 0.000 0.261 219 L C -1.155 175.627 176.870 -0.147 0.000 1.024 219 L CA 0.005 54.677 54.840 -0.281 0.000 0.899 219 L CB 0.281 42.119 42.059 -0.368 0.000 1.243 219 L HN 0.625 nan 8.230 nan 0.000 0.449 220 N N 4.009 122.640 118.700 -0.115 0.000 2.765 220 N HA -0.175 4.565 4.740 -0.000 0.000 0.254 220 N C 1.018 176.516 175.510 -0.020 0.000 1.094 220 N CA 1.017 54.032 53.050 -0.059 0.000 0.680 220 N CB -1.176 37.274 38.487 -0.061 0.000 0.902 220 N HN 1.157 nan 8.380 nan 0.000 0.557 221 G N 0.199 108.997 108.800 -0.002 0.000 2.746 221 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.236 221 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.236 221 G C 0.042 174.959 174.900 0.029 0.000 1.172 221 G CA 1.270 46.379 45.100 0.016 0.000 0.736 221 G HN 0.874 nan 8.290 nan 0.000 0.519 222 E N 1.868 122.082 120.200 0.024 0.000 2.344 222 E HA 0.470 4.820 4.350 -0.000 0.000 0.270 222 E C -0.224 176.417 176.600 0.068 0.000 1.021 222 E CA -0.224 56.200 56.400 0.039 0.000 0.887 222 E CB 0.753 30.471 29.700 0.030 0.000 0.997 222 E HN 0.574 nan 8.360 nan 0.000 0.429 223 E N 2.708 122.954 120.200 0.077 0.000 2.313 223 E HA 0.088 4.438 4.350 -0.000 0.000 0.276 223 E C -0.358 176.315 176.600 0.121 0.000 1.031 223 E CA -0.636 55.831 56.400 0.111 0.000 0.857 223 E CB 0.860 30.617 29.700 0.096 0.000 1.040 223 E HN 0.416 nan 8.360 nan 0.000 0.408 224 L N 3.958 125.287 121.223 0.176 0.000 2.387 224 L HA 0.082 4.422 4.340 -0.000 0.000 0.267 224 L C 0.978 177.935 176.870 0.147 0.000 1.197 224 L CA 0.373 55.314 54.840 0.169 0.000 1.070 224 L CB -0.728 41.468 42.059 0.229 0.000 1.349 224 L HN 0.533 nan 8.230 nan 0.000 0.422 225 T N -0.719 113.896 114.554 0.102 0.000 3.256 225 T HA 0.402 4.752 4.350 -0.000 0.000 0.237 225 T C 0.257 174.995 174.700 0.063 0.000 0.908 225 T CA -0.470 61.679 62.100 0.081 0.000 0.966 225 T CB 0.196 69.099 68.868 0.058 0.000 1.134 225 T HN 0.386 nan 8.240 nan 0.000 0.573 226 Q N 0.502 120.342 119.800 0.068 0.000 2.443 226 Q HA 0.348 4.688 4.340 -0.000 0.000 0.258 226 Q C -1.041 174.985 176.000 0.044 0.000 0.967 226 Q CA -0.026 55.806 55.803 0.048 0.000 0.951 226 Q CB 1.106 29.868 28.738 0.040 0.000 1.459 226 Q HN 0.252 nan 8.270 nan 0.000 0.415 227 D N 0.729 121.147 120.400 0.030 0.000 3.077 227 D HA -0.203 4.437 4.640 -0.000 0.000 0.212 227 D C -0.514 175.793 176.300 0.011 0.000 1.125 227 D CA 1.470 55.478 54.000 0.013 0.000 0.970 227 D CB -0.811 39.990 40.800 0.002 0.000 1.110 227 D HN 0.593 nan 8.370 nan 0.000 0.419 228 M N 0.459 120.085 119.600 0.044 0.000 2.367 228 M HA 0.302 4.782 4.480 -0.000 0.000 0.339 228 M C -0.626 175.728 176.300 0.088 0.000 1.177 228 M CA -0.190 55.153 55.300 0.072 0.000 1.068 228 M CB 1.061 33.746 32.600 0.141 0.000 1.602 228 M HN -0.256 nan 8.290 nan 0.000 0.457 229 E N 4.405 124.688 120.200 0.138 0.000 2.145 229 E HA 0.439 4.789 4.350 -0.000 0.000 0.270 229 E C -0.947 175.785 176.600 0.221 0.000 0.906 229 E CA -0.224 56.292 56.400 0.192 0.000 0.761 229 E CB 1.736 31.609 29.700 0.288 0.000 1.116 229 E HN 0.748 nan 8.360 nan 0.000 0.408 230 L N 1.369 122.599 121.223 0.012 0.000 2.849 230 L HA 0.654 4.994 4.340 -0.000 0.000 0.230 230 L C -0.173 176.364 176.870 -0.556 0.000 1.589 230 L CA -1.124 53.615 54.840 -0.167 0.000 1.664 230 L CB 1.005 43.000 42.059 -0.107 0.000 2.392 230 L HN 0.246 nan 8.230 nan 0.000 0.586 231 V N 0.373 119.981 119.914 -0.510 0.000 2.841 231 V HA 0.093 4.213 4.120 -0.000 0.000 0.251 231 V C -1.302 174.577 176.094 -0.357 0.000 1.757 231 V CA -0.857 61.088 62.300 -0.592 0.000 0.865 231 V CB 1.645 32.743 31.823 -1.209 0.000 1.254 231 V HN 0.628 nan 8.190 nan 0.000 0.483 232 E N 3.508 123.577 120.200 -0.218 0.000 2.529 232 E HA 0.119 4.469 4.350 -0.000 0.000 0.259 232 E C 0.541 177.084 176.600 -0.095 0.000 0.966 232 E CA 0.539 56.866 56.400 -0.123 0.000 0.937 232 E CB 0.606 30.259 29.700 -0.078 0.000 0.923 232 E HN 0.812 nan 8.360 nan 0.000 0.468 233 T N 4.570 119.106 114.554 -0.030 0.000 2.933 233 T HA 0.131 4.481 4.350 -0.000 0.000 0.306 233 T C 0.504 175.265 174.700 0.102 0.000 1.045 233 T CA 0.167 62.303 62.100 0.060 0.000 1.143 233 T CB 0.115 69.048 68.868 0.108 0.000 1.003 233 T HN 0.318 nan 8.240 nan 0.000 0.540 234 R N 2.923 123.507 120.500 0.141 0.000 2.795 234 R HA 0.604 4.944 4.340 -0.000 0.000 0.275 234 R C -3.141 173.227 176.300 0.113 0.000 0.981 234 R CA -2.451 53.731 56.100 0.137 0.000 0.917 234 R CB 0.518 30.837 30.300 0.032 0.000 1.202 234 R HN 0.265 nan 8.270 nan 0.000 0.469 235 P HA 0.051 nan 4.420 nan 0.000 0.282 235 P C -0.198 176.919 177.300 -0.305 0.000 1.262 235 P CA -0.169 62.649 63.100 -0.469 0.000 0.773 235 P CB 1.607 33.083 31.700 -0.373 0.000 0.879 236 A N 3.661 126.263 122.820 -0.363 0.000 2.121 236 A HA 0.186 4.506 4.320 -0.000 0.000 0.218 236 A C 1.750 179.232 177.584 -0.170 0.000 1.154 236 A CA 1.454 53.377 52.037 -0.190 0.000 0.679 236 A CB -1.257 17.643 19.000 -0.166 0.000 0.795 236 A HN 0.691 nan 8.150 nan 0.000 0.458 237 G N -0.155 108.501 108.800 -0.240 0.000 2.213 237 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.236 237 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.236 237 G C 0.523 175.325 174.900 -0.163 0.000 0.991 237 G CA 0.853 45.849 45.100 -0.173 0.000 0.629 237 G HN 0.814 nan 8.290 nan 0.000 0.517 238 D N 0.160 120.451 120.400 -0.182 0.000 2.369 238 D HA 0.417 5.057 4.640 -0.000 0.000 0.211 238 D C 1.753 177.944 176.300 -0.180 0.000 1.077 238 D CA 0.963 54.878 54.000 -0.142 0.000 0.842 238 D CB -0.175 40.564 40.800 -0.102 0.000 0.947 238 D HN 1.611 nan 8.370 nan 0.000 0.509 239 G N 0.307 108.937 108.800 -0.283 0.000 2.307 239 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.210 239 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.210 239 G C 0.658 175.304 174.900 -0.422 0.000 1.005 239 G CA 0.262 45.162 45.100 -0.334 0.000 0.634 239 G HN 0.731 nan 8.290 nan 0.000 0.496 240 T N -0.929 113.424 114.554 -0.336 0.000 2.771 240 T HA 0.732 5.082 4.350 -0.000 0.000 0.290 240 T C 0.062 174.407 174.700 -0.591 0.000 1.005 240 T CA -0.047 61.921 62.100 -0.221 0.000 0.944 240 T CB 1.477 70.281 68.868 -0.107 0.000 1.147 240 T HN 0.515 nan 8.240 nan 0.000 0.534 241 F N -0.597 119.010 119.950 -0.572 0.000 2.650 241 F HA 0.591 5.118 4.527 -0.000 0.000 0.320 241 F C -0.013 175.163 175.800 -1.040 0.000 1.091 241 F CA -0.997 56.518 58.000 -0.808 0.000 0.962 241 F CB 2.355 40.829 39.000 -0.877 0.000 1.363 241 F HN 0.635 nan 8.300 nan 0.000 0.482 242 Q N 0.880 120.520 119.800 -0.267 0.000 2.456 242 Q HA 0.702 5.042 4.340 -0.000 0.000 0.284 242 Q C -1.537 174.612 176.000 0.248 0.000 1.061 242 Q CA -1.349 54.521 55.803 0.112 0.000 0.799 242 Q CB 3.916 32.766 28.738 0.187 0.000 1.445 242 Q HN 0.550 nan 8.270 nan 0.000 0.411 243 K N 1.119 121.701 120.400 0.303 0.000 2.660 243 K HA 0.453 4.773 4.320 -0.000 0.000 0.285 243 K C -2.070 174.527 176.600 -0.006 0.000 0.997 243 K CA -0.581 55.734 56.287 0.046 0.000 0.861 243 K CB 1.917 34.486 32.500 0.114 0.000 1.469 243 K HN 0.824 nan 8.250 nan 0.000 0.395 244 W N 0.908 122.054 121.300 -0.256 0.000 3.213 244 W HA 0.789 5.449 4.660 -0.000 0.000 0.318 244 W C -1.935 174.446 176.519 -0.230 0.000 1.248 244 W CA -1.037 56.056 57.345 -0.420 0.000 1.187 244 W CB 1.292 30.075 29.460 -1.128 0.000 1.403 244 W HN 0.707 nan 8.180 nan 0.000 0.556 245 A N 2.048 125.120 122.820 0.420 0.000 2.401 245 A HA 0.875 5.195 4.320 -0.000 0.000 0.310 245 A C -0.696 177.263 177.584 0.626 0.000 1.075 245 A CA -0.503 51.836 52.037 0.502 0.000 0.746 245 A CB 1.810 21.021 19.000 0.351 0.000 1.277 245 A HN 1.006 nan 8.150 nan 0.000 0.425 246 S N -0.453 115.509 115.700 0.438 0.000 2.579 246 S HA 0.855 5.324 4.470 -0.000 0.000 0.272 246 S C -0.728 173.743 174.600 -0.214 0.000 1.141 246 S CA -0.157 58.072 58.200 0.048 0.000 0.843 246 S CB 1.171 64.306 63.200 -0.109 0.000 1.122 246 S HN 2.104 nan 8.310 nan 0.000 0.468 247 V N -1.502 118.078 119.914 -0.557 0.000 3.087 247 V HA 0.848 4.968 4.120 -0.000 0.000 0.306 247 V C -0.336 175.456 176.094 -0.503 0.000 1.187 247 V CA -1.001 60.989 62.300 -0.517 0.000 0.999 247 V CB 1.303 32.707 31.823 -0.698 0.000 1.049 247 V HN 1.401 nan 8.190 nan 0.000 0.431 248 V N 0.375 120.071 119.914 -0.364 0.000 2.339 248 V HA 0.685 4.805 4.120 -0.000 0.000 0.261 248 V C -0.056 175.806 176.094 -0.386 0.000 1.058 248 V CA -0.356 61.752 62.300 -0.320 0.000 0.897 248 V CB 0.496 32.202 31.823 -0.194 0.000 1.052 248 V HN 0.701 nan 8.190 nan 0.000 0.480 249 V N 7.139 126.767 119.914 -0.478 0.000 2.347 249 V HA 0.384 4.504 4.120 -0.000 0.000 0.280 249 V C -2.139 173.810 176.094 -0.243 0.000 1.021 249 V CA -2.036 59.943 62.300 -0.535 0.000 0.847 249 V CB 1.678 33.005 31.823 -0.827 0.000 0.990 249 V HN 0.721 nan 8.190 nan 0.000 0.444 250 P HA -0.071 nan 4.420 nan 0.000 0.255 250 P C -0.135 177.174 177.300 0.015 0.000 1.161 250 P CA -0.040 63.044 63.100 -0.025 0.000 0.768 250 P CB 0.135 31.850 31.700 0.025 0.000 0.746 251 L N 4.243 125.481 121.223 0.024 0.000 2.593 251 L HA 0.113 4.453 4.340 -0.000 0.000 0.287 251 L C 1.494 178.418 176.870 0.090 0.000 1.243 251 L CA 2.159 57.048 54.840 0.082 0.000 0.890 251 L CB -1.095 41.014 42.059 0.084 0.000 1.134 251 L HN 0.791 nan 8.230 nan 0.000 0.502 252 G N 3.232 112.103 108.800 0.119 0.000 2.284 252 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.230 252 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.230 252 G C 0.735 175.707 174.900 0.120 0.000 1.021 252 G CA 0.275 45.436 45.100 0.102 0.000 0.619 252 G HN 0.573 nan 8.290 nan 0.000 0.510 253 K N 0.990 121.475 120.400 0.143 0.000 2.811 253 K HA 0.406 4.726 4.320 -0.000 0.000 0.217 253 K C 1.381 178.151 176.600 0.283 0.000 1.115 253 K CA 0.105 56.505 56.287 0.188 0.000 1.179 253 K CB 0.766 33.386 32.500 0.200 0.000 0.994 253 K HN 0.461 nan 8.250 nan 0.000 0.464 254 E N 0.898 121.254 120.200 0.260 0.000 2.017 254 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 254 E C 1.585 178.411 176.600 0.376 0.000 0.997 254 E CA 1.348 57.946 56.400 0.330 0.000 0.804 254 E CB 0.097 30.063 29.700 0.443 0.000 0.757 254 E HN 0.157 nan 8.360 nan 0.000 0.448 255 Q N 0.421 120.384 119.800 0.272 0.000 2.297 255 Q HA -0.123 4.217 4.340 -0.000 0.000 0.208 255 Q C 0.969 177.082 176.000 0.188 0.000 0.981 255 Q CA 0.916 56.848 55.803 0.216 0.000 0.876 255 Q CB -0.572 28.241 28.738 0.125 0.000 0.921 255 Q HN 0.268 nan 8.270 nan 0.000 0.446 256 N N -0.356 118.451 118.700 0.178 0.000 2.501 256 N HA -0.016 4.724 4.740 -0.000 0.000 0.195 256 N C -0.911 174.458 175.510 -0.235 0.000 1.213 256 N CA 0.310 53.346 53.050 -0.025 0.000 0.864 256 N CB 0.058 38.492 38.487 -0.090 0.000 0.999 256 N HN 0.208 nan 8.380 nan 0.000 0.454 257 Y N -0.912 119.496 120.300 0.180 0.000 2.354 257 Y HA 0.382 4.932 4.550 -0.000 0.000 0.330 257 Y C -0.004 176.150 175.900 0.424 0.000 1.011 257 Y CA -1.201 57.067 58.100 0.280 0.000 1.099 257 Y CB 1.642 40.218 38.460 0.195 0.000 1.179 257 Y HN -0.150 nan 8.280 nan 0.000 0.442 258 T N -0.723 114.129 114.554 0.497 0.000 2.903 258 T HA 0.706 5.056 4.350 -0.000 0.000 0.299 258 T C -0.783 173.901 174.700 -0.027 0.000 1.093 258 T CA -0.917 61.327 62.100 0.240 0.000 1.002 258 T CB 1.077 70.003 68.868 0.097 0.000 1.127 258 T HN 0.822 nan 8.240 nan 0.000 0.488 259 c N 2.586 120.899 118.600 -0.477 0.000 2.396 259 c HA 0.909 5.479 4.570 -0.000 0.000 0.321 259 c C -0.021 173.793 174.090 -0.461 0.000 1.233 259 c CA -1.063 54.814 56.329 -0.755 0.000 1.440 259 c CB 0.863 42.407 42.510 -1.611 0.000 2.110 259 c HN 1.131 nan 8.230 nan 0.000 0.473 260 R N 2.869 123.141 120.500 -0.380 0.000 2.486 260 R HA 0.712 5.052 4.340 -0.000 0.000 0.286 260 R C -1.173 174.813 176.300 -0.522 0.000 0.999 260 R CA -0.759 55.060 56.100 -0.468 0.000 0.993 260 R CB 0.826 30.757 30.300 -0.616 0.000 1.084 260 R HN 0.631 nan 8.270 nan 0.000 0.487 261 V N 3.658 123.261 119.914 -0.518 0.000 2.266 261 V HA 0.230 4.350 4.120 -0.000 0.000 0.271 261 V C -0.933 174.952 176.094 -0.348 0.000 1.032 261 V CA -0.816 61.266 62.300 -0.363 0.000 0.806 261 V CB -0.163 31.517 31.823 -0.238 0.000 1.052 261 V HN 0.537 nan 8.190 nan 0.000 0.449 262 Y N 3.323 123.570 120.300 -0.088 0.000 2.336 262 Y HA 0.655 5.205 4.550 -0.000 0.000 0.335 262 Y C 0.333 176.223 175.900 -0.017 0.000 1.046 262 Y CA -0.132 57.935 58.100 -0.054 0.000 1.198 262 Y CB 0.719 39.144 38.460 -0.058 0.000 1.182 262 Y HN 0.733 nan 8.280 nan 0.000 0.502 263 H N 1.139 120.210 119.070 0.002 0.000 3.129 263 H HA 0.168 4.724 4.556 0.000 0.000 0.342 263 H C 0.456 175.764 175.328 -0.033 0.000 1.092 263 H CA -0.868 55.141 56.048 -0.064 0.000 1.310 263 H CB 1.295 30.967 29.762 -0.151 0.000 1.932 263 H HN 0.728 nan 8.280 nan 0.000 0.507 264 E N 2.503 122.334 120.200 -0.615 0.000 2.086 264 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 264 E C 1.654 178.074 176.600 -0.301 0.000 1.012 264 E CA 1.492 57.647 56.400 -0.409 0.000 0.812 264 E CB -0.482 28.983 29.700 -0.393 0.000 0.743 264 E HN 0.679 nan 8.360 nan 0.000 0.453 265 G N 0.882 109.446 108.800 -0.393 0.000 2.653 265 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.212 265 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.212 265 G C 0.350 175.287 174.900 0.063 0.000 1.138 265 G CA -0.064 45.016 45.100 -0.033 0.000 0.782 265 G HN 0.052 nan 8.290 nan 0.000 0.535 266 L N 0.343 121.594 121.223 0.047 0.000 2.312 266 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 266 L C -1.004 175.878 176.870 0.020 0.000 1.070 266 L CA -2.109 52.766 54.840 0.058 0.000 0.805 266 L CB 1.861 43.960 42.059 0.067 0.000 1.174 266 L HN -0.145 nan 8.230 nan 0.000 0.434 267 P HA -0.130 nan 4.420 nan 0.000 0.213 267 P C -0.928 176.376 177.300 0.007 0.000 1.170 267 P CA 1.190 64.297 63.100 0.012 0.000 0.902 267 P CB 0.239 31.948 31.700 0.014 0.000 0.789 268 E N -2.439 117.763 120.200 0.004 0.000 2.408 268 E HA 0.485 4.835 4.350 -0.000 0.000 0.275 268 E C -3.005 173.581 176.600 -0.024 0.000 0.935 268 E CA -2.804 53.596 56.400 0.000 0.000 0.775 268 E CB 0.769 30.468 29.700 -0.003 0.000 1.277 268 E HN -0.208 nan 8.360 nan 0.000 0.455 269 P HA -0.021 nan 4.420 nan 0.000 0.266 269 P C -0.795 176.401 177.300 -0.174 0.000 1.186 269 P CA 0.209 63.207 63.100 -0.170 0.000 0.767 269 P CB 0.401 31.938 31.700 -0.273 0.000 0.820 270 L N 2.089 123.183 121.223 -0.216 0.000 2.325 270 L HA 0.368 4.708 4.340 -0.000 0.000 0.279 270 L C 0.386 177.140 176.870 -0.194 0.000 1.054 270 L CA -0.116 54.632 54.840 -0.154 0.000 0.804 270 L CB 1.172 43.161 42.059 -0.116 0.000 1.200 270 L HN 0.308 nan 8.230 nan 0.000 0.436 271 T N 4.358 118.837 114.554 -0.126 0.000 2.779 271 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 271 T C -0.327 174.328 174.700 -0.076 0.000 0.987 271 T CA -0.424 61.605 62.100 -0.118 0.000 0.966 271 T CB 1.109 69.932 68.868 -0.075 0.000 0.933 271 T HN 0.264 nan 8.240 nan 0.000 0.442 272 L N 2.684 123.848 121.223 -0.098 0.000 2.333 272 L HA 0.769 5.109 4.340 -0.000 0.000 0.263 272 L C 0.022 176.915 176.870 0.038 0.000 1.014 272 L CA -1.040 53.783 54.840 -0.030 0.000 0.820 272 L CB 2.402 44.429 42.059 -0.053 0.000 1.352 272 L HN 0.406 nan 8.230 nan 0.000 0.421 273 R N 0.269 120.860 120.500 0.151 0.000 2.680 273 R HA 0.196 4.536 4.340 -0.000 0.000 0.269 273 R C -1.627 174.894 176.300 0.368 0.000 1.026 273 R CA -0.717 55.550 56.100 0.279 0.000 0.889 273 R CB 2.196 32.617 30.300 0.203 0.000 1.241 273 R HN 0.734 nan 8.270 nan 0.000 0.463 274 W N 3.957 125.388 121.300 0.218 0.000 2.347 274 W HA 0.017 4.677 4.660 -0.000 0.000 0.333 274 W C -0.918 175.662 176.519 0.103 0.000 1.383 274 W CA 0.303 57.751 57.345 0.171 0.000 1.283 274 W CB 0.587 30.153 29.460 0.178 0.000 1.253 274 W HN 0.511 nan 8.180 nan 0.000 0.563 275 E N 8.362 128.376 120.200 -0.311 0.000 2.173 275 E HA 0.168 4.518 4.350 -0.000 0.000 0.249 275 E C -1.655 174.065 176.600 -1.467 0.000 0.923 275 E CA -1.704 54.288 56.400 -0.681 0.000 0.754 275 E CB 0.854 30.403 29.700 -0.250 0.000 1.177 275 E HN 0.274 nan 8.360 nan 0.000 0.430 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.410 63.100 -1.149 0.000 0.800 276 P CB 0.000 31.287 31.700 -0.688 0.000 0.726