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 3ch1_1_G DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGXEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNXXXX 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 0.000 174.762 174.900 -0.230 0.000 0.946 1 G CA 0.000 45.052 45.100 -0.081 0.000 0.502 2 P HA 0.382 nan 4.420 nan 0.000 0.274 2 P C -1.031 175.970 177.300 -0.499 0.000 1.246 2 P CA 0.057 63.022 63.100 -0.226 0.000 0.795 2 P CB 0.956 32.602 31.700 -0.091 0.000 1.006 3 H N -1.140 117.898 119.070 -0.053 0.000 2.946 3 H HA 0.579 5.135 4.556 -0.000 0.000 0.365 3 H C -0.233 175.057 175.328 -0.063 0.000 1.197 3 H CA -0.515 55.472 56.048 -0.102 0.000 1.131 3 H CB 2.206 31.816 29.762 -0.254 0.000 1.849 3 H HN 0.566 nan 8.280 nan 0.000 0.555 4 S N 0.771 116.523 115.700 0.088 0.000 2.570 4 S HA 0.602 5.072 4.470 -0.000 0.000 0.270 4 S C -0.966 173.676 174.600 0.071 0.000 1.149 4 S CA -0.948 57.296 58.200 0.073 0.000 0.837 4 S CB 2.719 65.954 63.200 0.059 0.000 1.124 4 S HN 0.611 nan 8.310 nan 0.000 0.465 5 M N 1.869 121.542 119.600 0.121 0.000 2.457 5 M HA 0.681 5.161 4.480 -0.000 0.000 0.300 5 M C -1.708 174.746 176.300 0.256 0.000 1.141 5 M CA -0.394 55.013 55.300 0.177 0.000 0.901 5 M CB 1.749 34.497 32.600 0.247 0.000 1.687 5 M HN 0.803 nan 8.290 nan 0.000 0.449 6 R N 2.932 123.594 120.500 0.271 0.000 2.673 6 R HA 0.455 4.795 4.340 -0.000 0.000 0.281 6 R C -2.119 174.390 176.300 0.349 0.000 0.991 6 R CA -0.581 55.735 56.100 0.360 0.000 0.896 6 R CB 1.829 32.277 30.300 0.248 0.000 1.201 6 R HN 0.702 nan 8.270 nan 0.000 0.457 7 Y N 1.743 122.323 120.300 0.467 0.000 2.328 7 Y HA 0.415 4.965 4.550 -0.000 0.000 0.333 7 Y C -0.322 175.940 175.900 0.602 0.000 0.958 7 Y CA -0.625 57.740 58.100 0.441 0.000 1.167 7 Y CB 1.149 39.793 38.460 0.305 0.000 1.151 7 Y HN 0.312 nan 8.280 nan 0.000 0.470 8 F N 2.852 122.991 119.950 0.315 0.000 2.371 8 F HA 0.387 4.914 4.527 -0.000 0.000 0.363 8 F C 0.196 176.089 175.800 0.155 0.000 1.122 8 F CA -1.531 56.610 58.000 0.235 0.000 1.129 8 F CB 0.777 39.940 39.000 0.271 0.000 1.173 8 F HN 0.413 nan 8.300 nan 0.000 0.489 9 E N 1.713 122.072 120.200 0.265 0.000 2.183 9 E HA 0.624 4.974 4.350 -0.000 0.000 0.271 9 E C -0.775 175.828 176.600 0.005 0.000 0.919 9 E CA -0.750 55.681 56.400 0.051 0.000 0.781 9 E CB 2.101 31.886 29.700 0.142 0.000 1.140 9 E HN 0.383 nan 8.360 nan 0.000 0.402 10 T N 0.943 115.356 114.554 -0.236 0.000 2.893 10 T HA 0.687 5.037 4.350 -0.000 0.000 0.293 10 T C -1.069 173.550 174.700 -0.135 0.000 1.027 10 T CA -0.811 61.255 62.100 -0.057 0.000 0.988 10 T CB 1.668 70.537 68.868 0.003 0.000 1.043 10 T HN 0.500 nan 8.240 nan 0.000 0.461 11 A N 1.964 124.877 122.820 0.156 0.000 2.393 11 A HA 0.825 5.145 4.320 -0.000 0.000 0.306 11 A C -1.125 176.597 177.584 0.231 0.000 1.050 11 A CA -0.686 51.493 52.037 0.237 0.000 0.724 11 A CB 1.393 20.666 19.000 0.454 0.000 1.248 11 A HN 0.678 nan 8.150 nan 0.000 0.424 12 V N 2.392 122.406 119.914 0.166 0.000 2.531 12 V HA 0.599 4.719 4.120 -0.000 0.000 0.301 12 V C 0.265 176.435 176.094 0.126 0.000 1.034 12 V CA -0.331 62.049 62.300 0.133 0.000 0.865 12 V CB 1.818 33.687 31.823 0.077 0.000 0.995 12 V HN 1.127 nan 8.190 nan 0.000 0.424 13 S N 6.381 122.166 115.700 0.142 0.000 2.608 13 S HA 0.822 5.292 4.470 -0.000 0.000 0.291 13 S C -0.518 174.127 174.600 0.074 0.000 1.146 13 S CA -0.959 57.316 58.200 0.126 0.000 1.043 13 S CB 1.971 65.277 63.200 0.176 0.000 1.037 13 S HN 0.646 nan 8.310 nan 0.000 0.520 14 R N 0.468 121.000 120.500 0.054 0.000 2.837 14 R HA 0.571 4.911 4.340 -0.000 0.000 0.271 14 R C -3.250 173.067 176.300 0.028 0.000 0.993 14 R CA -2.294 53.817 56.100 0.019 0.000 0.931 14 R CB 0.505 30.810 30.300 0.008 0.000 1.206 14 R HN 0.440 nan 8.270 nan 0.000 0.474 15 P HA 0.340 nan 4.420 nan 0.000 0.271 15 P C -0.308 177.002 177.300 0.017 0.000 1.216 15 P CA 0.046 63.158 63.100 0.020 0.000 0.771 15 P CB 0.840 32.544 31.700 0.008 0.000 0.864 19 E N 3.882 124.105 120.200 0.037 0.000 2.227 19 E HA 0.495 4.844 4.350 -0.000 0.000 0.268 19 E C -2.262 174.378 176.600 0.067 0.000 0.907 19 E CA -2.061 54.369 56.400 0.049 0.000 0.786 19 E CB 1.346 31.075 29.700 0.049 0.000 1.191 19 E HN 0.405 nan 8.360 nan 0.000 0.411 20 P HA 0.130 nan 4.420 nan 0.000 0.269 20 P C -0.301 177.073 177.300 0.123 0.000 1.215 20 P CA -0.159 63.009 63.100 0.114 0.000 0.780 20 P CB 0.637 32.428 31.700 0.151 0.000 0.898 21 R N 2.000 122.569 120.500 0.115 0.000 2.297 21 R HA 0.309 4.649 4.340 -0.000 0.000 0.308 21 R C -1.323 175.071 176.300 0.156 0.000 1.029 21 R CA -0.532 55.634 56.100 0.111 0.000 0.929 21 R CB 0.182 30.516 30.300 0.056 0.000 1.046 21 R HN 0.509 nan 8.270 nan 0.000 0.461 22 Y N 5.478 125.805 120.300 0.045 0.000 2.341 22 Y HA 0.474 5.024 4.550 -0.000 0.000 0.338 22 Y C -1.416 174.514 175.900 0.049 0.000 0.965 22 Y CA -0.967 57.137 58.100 0.007 0.000 1.108 22 Y CB 0.946 39.411 38.460 0.009 0.000 1.180 22 Y HN 0.497 nan 8.280 nan 0.000 0.458 23 I N 4.826 124.996 120.570 -0.667 0.000 2.466 23 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 23 I C -0.577 175.120 176.117 -0.701 0.000 1.026 23 I CA -0.424 60.579 61.300 -0.494 0.000 1.078 23 I CB 2.130 39.996 38.000 -0.222 0.000 1.249 23 I HN 0.542 nan 8.210 nan 0.000 0.429 24 S N 5.043 120.471 115.700 -0.453 0.000 2.473 24 S HA 0.850 5.320 4.470 -0.000 0.000 0.307 24 S C -0.966 173.636 174.600 0.004 0.000 1.094 24 S CA -0.469 57.628 58.200 -0.172 0.000 1.070 24 S CB 1.032 64.240 63.200 0.013 0.000 1.019 24 S HN 0.336 nan 8.310 nan 0.000 0.480 25 V N 3.904 123.842 119.914 0.040 0.000 2.483 25 V HA 0.709 4.829 4.120 -0.000 0.000 0.297 25 V C 0.719 176.603 176.094 -0.349 0.000 1.027 25 V CA -0.721 61.482 62.300 -0.162 0.000 0.855 25 V CB 1.460 33.157 31.823 -0.210 0.000 0.995 25 V HN 0.950 nan 8.190 nan 0.000 0.424 26 G N 2.986 111.405 108.800 -0.635 0.000 2.371 26 G HA2 0.651 4.611 3.960 -0.000 0.000 0.326 26 G HA3 0.651 4.611 3.960 -0.000 0.000 0.326 26 G C -1.566 173.012 174.900 -0.538 0.000 1.127 26 G CA -0.313 44.236 45.100 -0.919 0.000 0.885 26 G HN 0.518 nan 8.290 nan 0.000 0.477 27 Y N 0.525 120.839 120.300 0.023 0.000 2.391 27 Y HA 0.494 5.043 4.550 -0.000 0.000 0.341 27 Y C -0.115 175.799 175.900 0.023 0.000 0.965 27 Y CA -0.866 57.294 58.100 0.100 0.000 1.067 27 Y CB 2.792 41.165 38.460 -0.145 0.000 1.199 27 Y HN 0.345 nan 8.280 nan 0.000 0.450 28 V N 3.202 123.140 119.914 0.041 0.000 2.448 28 V HA 0.241 4.361 4.120 -0.000 0.000 0.295 28 V C -0.702 175.414 176.094 0.037 0.000 1.025 28 V CA -1.077 61.148 62.300 -0.126 0.000 0.859 28 V CB 1.430 33.004 31.823 -0.415 0.000 0.988 28 V HN 0.891 nan 8.190 nan 0.000 0.431 29 D N 4.053 124.481 120.400 0.046 0.000 2.686 29 D HA -0.237 4.403 4.640 -0.000 0.000 0.235 29 D C 0.739 177.105 176.300 0.111 0.000 1.160 29 D CA 1.374 55.422 54.000 0.081 0.000 0.645 29 D CB -1.134 39.730 40.800 0.107 0.000 1.039 29 D HN 1.011 nan 8.370 nan 0.000 0.423 30 N N -1.852 116.897 118.700 0.081 0.000 2.753 30 N HA -0.264 4.476 4.740 -0.000 0.000 0.251 30 N C -0.506 175.124 175.510 0.201 0.000 1.097 30 N CA 1.261 54.339 53.050 0.047 0.000 0.786 30 N CB -0.430 38.059 38.487 0.004 0.000 1.137 30 N HN 0.471 nan 8.380 nan 0.000 0.566 31 K N 1.007 121.580 120.400 0.288 0.000 2.270 31 K HA 0.281 4.601 4.320 -0.000 0.000 0.255 31 K C -0.266 176.553 176.600 0.364 0.000 0.936 31 K CA -0.666 55.816 56.287 0.325 0.000 0.809 31 K CB 2.018 34.670 32.500 0.253 0.000 1.131 31 K HN 0.129 nan 8.250 nan 0.000 0.427 32 E N 2.394 122.743 120.200 0.249 0.000 2.415 32 E HA -0.032 4.318 4.350 -0.000 0.000 0.263 32 E C -0.287 176.352 176.600 0.064 0.000 0.995 32 E CA 0.074 56.415 56.400 -0.098 0.000 0.915 32 E CB 0.340 29.927 29.700 -0.189 0.000 0.951 32 E HN 0.579 nan 8.360 nan 0.000 0.449 33 F N 3.885 123.681 119.950 -0.258 0.000 2.815 33 F HA 0.242 4.769 4.527 -0.000 0.000 0.328 33 F C -0.573 175.071 175.800 -0.260 0.000 0.982 33 F CA -0.063 57.778 58.000 -0.266 0.000 1.154 33 F CB 0.217 39.086 39.000 -0.218 0.000 0.980 33 F HN 0.174 nan 8.300 nan 0.000 0.603 34 V N -0.087 119.326 119.914 -0.836 0.000 3.114 34 V HA 0.781 4.901 4.120 -0.000 0.000 0.308 34 V C -1.063 174.914 176.094 -0.196 0.000 1.168 34 V CA -1.110 60.910 62.300 -0.466 0.000 1.015 34 V CB 1.986 33.471 31.823 -0.564 0.000 1.050 34 V HN 0.505 nan 8.190 nan 0.000 0.433 35 R N 1.998 122.544 120.500 0.078 0.000 2.536 35 R HA 0.624 4.964 4.340 -0.000 0.000 0.269 35 R C -2.569 173.714 176.300 -0.029 0.000 1.113 35 R CA -0.487 55.621 56.100 0.013 0.000 0.948 35 R CB 2.130 32.361 30.300 -0.114 0.000 1.237 35 R HN 0.920 nan 8.270 nan 0.000 0.441 36 F N 3.269 122.977 119.950 -0.403 0.000 2.532 36 F HA 0.564 5.091 4.527 -0.000 0.000 0.321 36 F C -1.296 174.309 175.800 -0.326 0.000 1.089 36 F CA -0.532 57.153 58.000 -0.524 0.000 0.926 36 F CB 1.925 40.319 39.000 -1.009 0.000 1.168 36 F HN 0.492 nan 8.300 nan 0.000 0.459 37 D N 2.453 122.384 120.400 -0.783 0.000 2.890 37 D HA 0.138 4.778 4.640 -0.000 0.000 0.233 37 D C 0.215 176.161 176.300 -0.590 0.000 1.306 37 D CA -0.003 53.723 54.000 -0.457 0.000 0.929 37 D CB 2.111 42.734 40.800 -0.295 0.000 1.512 37 D HN 0.553 nan 8.370 nan 0.000 0.568 38 S N 2.354 117.924 115.700 -0.216 0.000 2.474 38 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 38 S C 1.062 175.608 174.600 -0.091 0.000 0.997 38 S CA 0.753 58.916 58.200 -0.062 0.000 0.949 38 S CB 0.153 63.496 63.200 0.238 0.000 0.766 38 S HN 0.346 nan 8.310 nan 0.000 0.517 39 D N 2.256 122.591 120.400 -0.108 0.000 2.277 39 D HA 0.332 4.972 4.640 -0.000 0.000 0.208 39 D C 0.995 177.227 176.300 -0.113 0.000 0.962 39 D CA 0.711 54.660 54.000 -0.084 0.000 0.865 39 D CB -0.330 40.429 40.800 -0.069 0.000 0.939 39 D HN 0.625 nan 8.370 nan 0.000 0.510 40 A N 0.740 123.453 122.820 -0.178 0.000 2.520 40 A HA 0.007 4.327 4.320 -0.000 0.000 0.235 40 A C 1.228 178.732 177.584 -0.132 0.000 1.065 40 A CA -0.081 51.852 52.037 -0.174 0.000 0.764 40 A CB 0.322 19.173 19.000 -0.248 0.000 1.002 40 A HN -0.003 nan 8.150 nan 0.000 0.502 41 E N 1.050 121.188 120.200 -0.103 0.000 2.033 41 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 41 E C 0.718 177.275 176.600 -0.072 0.000 1.011 41 E CA 2.078 58.434 56.400 -0.074 0.000 0.815 41 E CB -0.141 29.520 29.700 -0.064 0.000 0.755 41 E HN 0.719 nan 8.360 nan 0.000 0.451 42 N N 0.531 119.178 118.700 -0.088 0.000 2.706 42 N HA 0.216 4.956 4.740 -0.000 0.000 0.240 42 N C -2.862 172.573 175.510 -0.126 0.000 1.039 42 N CA -2.284 50.721 53.050 -0.076 0.000 0.888 42 N CB 0.845 39.301 38.487 -0.052 0.000 1.128 42 N HN -0.225 nan 8.380 nan 0.000 0.512 43 P HA 0.144 nan 4.420 nan 0.000 0.265 43 P C -0.755 176.415 177.300 -0.216 0.000 1.222 43 P CA 0.358 63.227 63.100 -0.385 0.000 0.767 43 P CB 0.440 31.931 31.700 -0.348 0.000 0.801 44 R N 2.296 122.620 120.500 -0.294 0.000 2.739 44 R HA 0.355 4.695 4.340 -0.000 0.000 0.271 44 R C -0.868 175.497 176.300 0.108 0.000 1.010 44 R CA -0.963 55.178 56.100 0.068 0.000 0.897 44 R CB 1.093 31.411 30.300 0.030 0.000 1.236 44 R HN 0.284 nan 8.270 nan 0.000 0.466 45 Y N 1.662 122.192 120.300 0.383 0.000 2.526 45 Y HA 0.033 4.583 4.550 -0.000 0.000 0.330 45 Y C 0.557 176.515 175.900 0.097 0.000 1.156 45 Y CA 0.819 59.119 58.100 0.332 0.000 1.419 45 Y CB 0.639 39.368 38.460 0.449 0.000 1.250 45 Y HN 0.194 nan 8.280 nan 0.000 0.540 46 E N 5.913 126.158 120.200 0.076 0.000 2.238 46 E HA 0.326 4.676 4.350 -0.000 0.000 0.267 46 E C -2.703 173.701 176.600 -0.325 0.000 0.887 46 E CA -2.334 53.869 56.400 -0.328 0.000 0.769 46 E CB 1.581 31.130 29.700 -0.252 0.000 1.187 46 E HN 0.301 nan 8.360 nan 0.000 0.416 47 P HA 0.154 nan 4.420 nan 0.000 0.269 47 P C 0.174 177.345 177.300 -0.214 0.000 1.209 47 P CA -0.147 62.802 63.100 -0.252 0.000 0.776 47 P CB 1.075 32.620 31.700 -0.258 0.000 0.876 48 R N 0.590 120.974 120.500 -0.192 0.000 2.549 48 R HA 0.483 4.823 4.340 -0.000 0.000 0.344 48 R C -0.101 176.121 176.300 -0.130 0.000 0.979 48 R CA -0.134 55.871 56.100 -0.158 0.000 1.140 48 R CB 1.085 31.287 30.300 -0.162 0.000 1.377 48 R HN 0.577 nan 8.270 nan 0.000 0.541 49 A N 0.648 123.350 122.820 -0.197 0.000 2.520 49 A HA 0.537 4.857 4.320 -0.000 0.000 0.298 49 A C -2.369 175.073 177.584 -0.236 0.000 1.051 49 A CA -1.131 50.801 52.037 -0.175 0.000 0.690 49 A CB 1.824 20.719 19.000 -0.175 0.000 1.281 49 A HN -0.191 nan 8.150 nan 0.000 0.402 50 P HA -0.158 nan 4.420 nan 0.000 0.216 50 P C 1.457 178.779 177.300 0.037 0.000 1.150 50 P CA 1.752 64.850 63.100 -0.003 0.000 0.843 50 P CB -0.066 31.674 31.700 0.068 0.000 0.787 51 W N -2.247 119.093 121.300 0.067 0.000 2.525 51 W HA 0.022 4.682 4.660 -0.000 0.000 0.259 51 W C 0.879 177.461 176.519 0.106 0.000 1.253 51 W CA 0.486 57.877 57.345 0.076 0.000 1.262 51 W CB -1.350 28.148 29.460 0.063 0.000 1.122 51 W HN -0.081 nan 8.180 nan 0.000 0.607 52 M N 1.585 120.881 119.600 -0.507 0.000 2.595 52 M HA -0.006 4.474 4.480 -0.000 0.000 0.248 52 M C 1.510 177.832 176.300 0.037 0.000 1.119 52 M CA 0.823 55.886 55.300 -0.394 0.000 1.079 52 M CB -0.732 31.538 32.600 -0.549 0.000 1.472 52 M HN 0.146 nan 8.290 nan 0.000 0.501 53 E N -0.211 120.018 120.200 0.048 0.000 2.418 53 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 53 E C 1.617 178.310 176.600 0.156 0.000 1.026 53 E CA 0.387 56.858 56.400 0.120 0.000 0.862 53 E CB -0.098 29.627 29.700 0.042 0.000 0.799 53 E HN 0.610 nan 8.360 nan 0.000 0.518 54 Q N 0.870 120.755 119.800 0.142 0.000 2.152 54 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 54 Q C 0.455 176.528 176.000 0.121 0.000 0.985 54 Q CA 0.827 56.712 55.803 0.136 0.000 0.863 54 Q CB 0.059 28.893 28.738 0.160 0.000 0.904 54 Q HN 0.238 nan 8.270 nan 0.000 0.422 55 E N 0.713 120.965 120.200 0.086 0.000 2.384 55 E HA 0.137 4.487 4.350 -0.000 0.000 0.266 55 E C 0.094 176.796 176.600 0.170 0.000 1.012 55 E CA 0.128 56.506 56.400 -0.037 0.000 0.901 55 E CB 0.802 30.140 29.700 -0.602 0.000 0.967 55 E HN 0.215 nan 8.360 nan 0.000 0.435 56 G N 2.658 111.542 108.800 0.139 0.000 2.621 56 G HA2 0.190 4.150 3.960 -0.000 0.000 0.271 56 G HA3 0.190 4.150 3.960 -0.000 0.000 0.271 56 G C -1.670 173.421 174.900 0.318 0.000 1.236 56 G CA -0.989 44.240 45.100 0.216 0.000 0.958 56 G HN 0.290 nan 8.290 nan 0.000 0.512 57 P HA -0.019 nan 4.420 nan 0.000 0.225 57 P C 1.317 178.778 177.300 0.268 0.000 1.148 57 P CA 0.965 64.276 63.100 0.352 0.000 0.779 57 P CB 0.316 32.145 31.700 0.216 0.000 0.780 58 E N -1.013 119.301 120.200 0.190 0.000 2.047 58 E HA -0.236 4.113 4.350 -0.000 0.000 0.191 58 E C 1.933 178.596 176.600 0.105 0.000 0.987 58 E CA 0.857 57.338 56.400 0.136 0.000 0.799 58 E CB -0.741 29.029 29.700 0.117 0.000 0.752 58 E HN 0.161 nan 8.360 nan 0.000 0.449 59 Y N -0.315 119.941 120.300 -0.074 0.000 2.081 59 Y HA -0.276 4.274 4.550 -0.000 0.000 0.280 59 Y C 1.670 177.394 175.900 -0.293 0.000 1.163 59 Y CA 2.376 60.315 58.100 -0.269 0.000 1.135 59 Y CB -0.502 37.652 38.460 -0.511 0.000 0.970 59 Y HN 0.162 nan 8.280 nan 0.000 0.498 60 W N 0.336 121.764 121.300 0.212 0.000 2.358 60 W HA -0.131 4.529 4.660 -0.000 0.000 0.303 60 W C 2.505 179.061 176.519 0.063 0.000 1.208 60 W CA 1.241 58.667 57.345 0.135 0.000 1.274 60 W CB -0.571 28.996 29.460 0.179 0.000 1.138 60 W HN 0.135 nan 8.180 nan 0.000 0.515 61 E N 1.439 121.796 120.200 0.262 0.000 2.110 61 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 61 E C 2.125 178.769 176.600 0.074 0.000 0.988 61 E CA 1.924 58.422 56.400 0.164 0.000 0.804 61 E CB -0.163 29.618 29.700 0.136 0.000 0.745 61 E HN 0.373 nan 8.360 nan 0.000 0.458 62 R N -0.223 120.269 120.500 -0.013 0.000 2.161 62 R HA 0.103 4.442 4.340 -0.000 0.000 0.213 62 R C 1.839 178.048 176.300 -0.152 0.000 1.055 62 R CA 0.885 56.939 56.100 -0.078 0.000 0.996 62 R CB -0.186 30.062 30.300 -0.086 0.000 0.901 62 R HN 0.025 nan 8.270 nan 0.000 0.456 63 E N 1.121 121.169 120.200 -0.254 0.000 2.152 63 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 63 E C 1.789 178.487 176.600 0.164 0.000 0.983 63 E CA 1.465 57.712 56.400 -0.256 0.000 0.818 63 E CB -0.166 29.129 29.700 -0.676 0.000 0.758 63 E HN 0.330 nan 8.360 nan 0.000 0.467 64 T N 1.831 116.535 114.554 0.250 0.000 2.746 64 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 64 T C 1.773 176.515 174.700 0.070 0.000 1.039 64 T CA 0.972 63.227 62.100 0.258 0.000 1.142 64 T CB -0.010 69.035 68.868 0.295 0.000 0.866 64 T HN 0.074 nan 8.240 nan 0.000 0.444 65 Q N 0.988 120.811 119.800 0.038 0.000 2.084 65 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 65 Q C 2.331 178.295 176.000 -0.059 0.000 0.978 65 Q CA 1.272 57.070 55.803 -0.008 0.000 0.844 65 Q CB -0.366 28.369 28.738 -0.005 0.000 0.898 65 Q HN 0.521 nan 8.270 nan 0.000 0.426 66 K N 0.449 120.806 120.400 -0.072 0.000 2.032 66 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 66 K C 2.012 178.525 176.600 -0.144 0.000 1.048 66 K CA 1.315 57.541 56.287 -0.102 0.000 0.927 66 K CB -0.103 32.321 32.500 -0.127 0.000 0.712 66 K HN 0.123 nan 8.250 nan 0.000 0.441 67 A N 1.571 124.280 122.820 -0.185 0.000 1.940 67 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 67 A C 1.899 179.113 177.584 -0.617 0.000 1.176 67 A CA 1.733 53.471 52.037 -0.499 0.000 0.631 67 A CB -0.365 17.945 19.000 -1.151 0.000 0.814 67 A HN 0.355 nan 8.150 nan 0.000 0.446 68 K N -0.939 119.232 120.400 -0.381 0.000 2.097 68 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 68 K C 2.146 178.645 176.600 -0.168 0.000 1.050 68 K CA 0.996 57.154 56.287 -0.216 0.000 0.938 68 K CB -0.376 32.084 32.500 -0.067 0.000 0.718 68 K HN 0.475 nan 8.250 nan 0.000 0.442 69 G N 1.305 110.024 108.800 -0.136 0.000 2.402 69 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 69 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 69 G C 1.445 176.312 174.900 -0.055 0.000 1.162 69 G CA 0.290 45.348 45.100 -0.070 0.000 0.777 69 G HN 0.162 nan 8.290 nan 0.000 0.539 70 Q N 0.224 119.936 119.800 -0.148 0.000 2.084 70 Q HA -0.119 4.220 4.340 -0.000 0.000 0.202 70 Q C 2.341 178.227 176.000 -0.190 0.000 0.978 70 Q CA 1.456 57.205 55.803 -0.090 0.000 0.844 70 Q CB -0.428 28.233 28.738 -0.128 0.000 0.898 70 Q HN 0.739 nan 8.270 nan 0.000 0.426 71 E N 0.282 120.053 120.200 -0.715 0.000 2.070 71 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 71 E C 1.931 178.489 176.600 -0.070 0.000 1.004 71 E CA 1.114 57.138 56.400 -0.627 0.000 0.805 71 E CB 0.247 29.674 29.700 -0.456 0.000 0.744 71 E HN 0.240 nan 8.360 nan 0.000 0.451 72 Q N -0.376 119.411 119.800 -0.021 0.000 2.084 72 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 72 Q C 1.763 177.835 176.000 0.119 0.000 0.978 72 Q CA 1.495 57.327 55.803 0.048 0.000 0.844 72 Q CB -0.739 28.014 28.738 0.026 0.000 0.898 72 Q HN 0.518 nan 8.270 nan 0.000 0.426 73 W N 0.447 121.745 121.300 -0.003 0.000 2.335 73 W HA -0.233 4.427 4.660 -0.000 0.000 0.311 73 W C 1.753 178.272 176.519 -0.000 0.000 1.213 73 W CA 1.408 58.750 57.345 -0.005 0.000 1.274 73 W CB -0.397 29.066 29.460 0.004 0.000 1.148 73 W HN 0.058 nan 8.180 nan 0.000 0.498 74 F N 0.272 120.429 119.950 0.346 0.000 2.134 74 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 74 F C 2.765 178.589 175.800 0.040 0.000 1.097 74 F CA 2.241 60.400 58.000 0.265 0.000 1.264 74 F CB -1.108 38.113 39.000 0.368 0.000 1.001 74 F HN -0.195 nan 8.300 nan 0.000 0.479 75 R N 0.406 121.025 120.500 0.199 0.000 2.080 75 R HA -0.174 4.166 4.340 -0.000 0.000 0.236 75 R C 2.121 178.384 176.300 -0.062 0.000 1.137 75 R CA 2.112 58.255 56.100 0.071 0.000 0.943 75 R CB -0.721 29.612 30.300 0.056 0.000 0.846 75 R HN 0.167 nan 8.270 nan 0.000 0.431 76 V N 0.483 120.312 119.914 -0.141 0.000 2.295 76 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 76 V C 2.370 178.244 176.094 -0.367 0.000 1.049 76 V CA 2.152 64.307 62.300 -0.240 0.000 1.024 76 V CB -0.449 31.221 31.823 -0.256 0.000 0.648 76 V HN 0.404 nan 8.190 nan 0.000 0.447 77 S N -0.010 115.367 115.700 -0.538 0.000 2.370 77 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 77 S C 1.910 176.213 174.600 -0.495 0.000 1.033 77 S CA 1.413 59.221 58.200 -0.654 0.000 1.011 77 S CB -0.448 62.145 63.200 -1.012 0.000 0.852 77 S HN 0.329 nan 8.310 nan 0.000 0.457 78 L N 1.853 122.893 121.223 -0.304 0.000 2.042 78 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 78 L C 2.443 179.151 176.870 -0.269 0.000 1.076 78 L CA 1.675 56.392 54.840 -0.205 0.000 0.749 78 L CB -0.881 41.175 42.059 -0.003 0.000 0.893 78 L HN 0.238 nan 8.230 nan 0.000 0.432 79 R N -0.787 119.563 120.500 -0.250 0.000 2.075 79 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 79 R C 1.989 178.066 176.300 -0.372 0.000 1.126 79 R CA 1.313 57.266 56.100 -0.247 0.000 0.963 79 R CB -0.052 30.135 30.300 -0.188 0.000 0.858 79 R HN 0.432 nan 8.270 nan 0.000 0.435 80 N N 0.969 119.370 118.700 -0.497 0.000 2.104 80 N HA -0.174 4.565 4.740 -0.000 0.000 0.190 80 N C 1.855 176.667 175.510 -1.165 0.000 1.024 80 N CA 1.159 53.735 53.050 -0.790 0.000 0.853 80 N CB -0.333 37.686 38.487 -0.779 0.000 1.008 80 N HN 0.229 nan 8.380 nan 0.000 0.424 81 L N 0.014 120.693 121.223 -0.906 0.000 2.131 81 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 81 L C 2.057 178.720 176.870 -0.344 0.000 1.092 81 L CA 0.358 54.755 54.840 -0.739 0.000 0.759 81 L CB -0.260 41.146 42.059 -1.088 0.000 0.903 81 L HN 0.110 nan 8.230 nan 0.000 0.435 82 L N -0.098 120.926 121.223 -0.332 0.000 2.017 82 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 82 L C 2.451 179.257 176.870 -0.107 0.000 1.073 82 L CA 2.102 56.833 54.840 -0.182 0.000 0.745 82 L CB -1.198 40.733 42.059 -0.213 0.000 0.894 82 L HN 0.182 nan 8.230 nan 0.000 0.432 83 G N -2.001 106.678 108.800 -0.202 0.000 2.402 83 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 83 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 83 G C 1.376 176.266 174.900 -0.016 0.000 1.162 83 G CA 0.727 45.751 45.100 -0.126 0.000 0.777 83 G HN 0.349 nan 8.290 nan 0.000 0.539 84 Y N -0.265 119.957 120.300 -0.130 0.000 2.207 84 Y HA -0.032 4.517 4.550 -0.000 0.000 0.287 84 Y C 1.910 177.619 175.900 -0.318 0.000 1.156 84 Y CA 0.084 58.040 58.100 -0.240 0.000 1.182 84 Y CB -0.769 37.503 38.460 -0.314 0.000 0.979 84 Y HN 0.326 nan 8.280 nan 0.000 0.521 85 Y N -0.241 120.132 120.300 0.122 0.000 2.524 85 Y HA 0.156 4.706 4.550 -0.000 0.000 0.266 85 Y C 0.944 176.886 175.900 0.070 0.000 1.180 85 Y CA -0.406 57.763 58.100 0.116 0.000 1.244 85 Y CB -0.350 38.220 38.460 0.182 0.000 1.125 85 Y HN 0.067 nan 8.280 nan 0.000 0.524 86 N N 1.588 120.362 118.700 0.125 0.000 2.716 86 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 86 N C -0.888 174.677 175.510 0.092 0.000 1.033 86 N CA 0.640 53.736 53.050 0.076 0.000 0.727 86 N CB -0.918 37.603 38.487 0.058 0.000 0.950 86 N HN 0.504 nan 8.380 nan 0.000 0.541 87 Q N 0.020 119.881 119.800 0.101 0.000 2.261 87 Q HA 0.459 4.799 4.340 -0.000 0.000 0.252 87 Q C 0.065 176.100 176.000 0.059 0.000 0.915 87 Q CA -0.374 55.487 55.803 0.098 0.000 0.915 87 Q CB 1.234 30.033 28.738 0.101 0.000 1.204 87 Q HN 0.257 nan 8.270 nan 0.000 0.421 88 S N 0.593 116.338 115.700 0.074 0.000 2.713 88 S HA 0.575 5.045 4.470 -0.000 0.000 0.277 88 S C -0.278 174.365 174.600 0.072 0.000 1.168 88 S CA -0.788 57.444 58.200 0.053 0.000 0.994 88 S CB 0.968 64.195 63.200 0.045 0.000 1.054 88 S HN 0.732 nan 8.310 nan 0.000 0.555 89 A N -0.365 122.486 122.820 0.051 0.000 2.425 89 A HA 0.542 4.861 4.320 -0.000 0.000 0.242 89 A C 1.215 178.841 177.584 0.069 0.000 1.077 89 A CA 0.322 52.395 52.037 0.061 0.000 0.781 89 A CB -0.802 18.218 19.000 0.034 0.000 1.020 89 A HN 1.671 nan 8.150 nan 0.000 0.494 90 G N 0.145 108.991 108.800 0.077 0.000 2.175 90 G HA2 0.229 4.188 3.960 -0.000 0.000 0.182 90 G HA3 0.229 4.188 3.960 -0.000 0.000 0.182 90 G C 0.523 175.440 174.900 0.027 0.000 1.003 90 G CA 0.187 45.315 45.100 0.046 0.000 0.666 90 G HN 1.870 nan 8.290 nan 0.000 0.506 91 G N -0.582 108.248 108.800 0.049 0.000 2.788 91 G HA2 0.682 4.642 3.960 -0.000 0.000 0.293 91 G HA3 0.682 4.642 3.960 -0.000 0.000 0.293 91 G C -0.479 174.238 174.900 -0.305 0.000 1.305 91 G CA 0.192 45.214 45.100 -0.129 0.000 1.005 91 G HN 0.694 nan 8.290 nan 0.000 0.496 92 S N -0.119 115.286 115.700 -0.491 0.000 2.525 92 S HA 0.677 5.147 4.470 -0.000 0.000 0.290 92 S C -0.916 173.249 174.600 -0.725 0.000 1.152 92 S CA -0.544 57.407 58.200 -0.416 0.000 1.072 92 S CB 0.837 63.912 63.200 -0.210 0.000 1.027 92 S HN 0.525 nan 8.310 nan 0.000 0.500 93 H N 0.656 119.718 119.070 -0.013 0.000 2.996 93 H HA 0.489 5.045 4.556 -0.000 0.000 0.368 93 H C -1.013 174.329 175.328 0.024 0.000 1.185 93 H CA -0.564 55.461 56.048 -0.038 0.000 1.160 93 H CB 1.947 31.748 29.762 0.064 0.000 1.820 93 H HN 0.478 nan 8.280 nan 0.000 0.547 94 T N 2.466 117.086 114.554 0.110 0.000 2.921 94 T HA 0.357 4.707 4.350 -0.000 0.000 0.297 94 T C -0.798 174.068 174.700 0.277 0.000 1.013 94 T CA -0.658 61.533 62.100 0.152 0.000 0.990 94 T CB 1.801 70.706 68.868 0.063 0.000 1.023 94 T HN 0.237 nan 8.240 nan 0.000 0.447 95 L N 3.185 124.632 121.223 0.374 0.000 2.381 95 L HA 0.632 4.971 4.340 -0.000 0.000 0.274 95 L C -0.964 176.228 176.870 0.538 0.000 0.988 95 L CA -0.178 54.946 54.840 0.474 0.000 0.824 95 L CB 1.745 44.091 42.059 0.478 0.000 1.263 95 L HN 0.673 nan 8.230 nan 0.000 0.410 96 Q N 3.355 123.440 119.800 0.474 0.000 2.413 96 Q HA 0.628 4.968 4.340 -0.000 0.000 0.276 96 Q C -1.562 174.664 176.000 0.378 0.000 1.099 96 Q CA -0.667 55.372 55.803 0.393 0.000 0.814 96 Q CB 2.852 31.702 28.738 0.186 0.000 1.379 96 Q HN 0.650 nan 8.270 nan 0.000 0.436 97 Q N 1.896 121.850 119.800 0.256 0.000 2.359 97 Q HA 0.591 4.931 4.340 -0.000 0.000 0.274 97 Q C -1.743 174.194 176.000 -0.105 0.000 1.074 97 Q CA -0.486 55.285 55.803 -0.052 0.000 0.810 97 Q CB 1.872 30.643 28.738 0.056 0.000 1.342 97 Q HN 0.628 nan 8.270 nan 0.000 0.427 98 M N 2.182 121.647 119.600 -0.225 0.000 2.197 98 M HA 0.493 4.973 4.480 -0.000 0.000 0.301 98 M C -1.181 175.125 176.300 0.010 0.000 0.987 98 M CA -0.563 54.646 55.300 -0.152 0.000 0.921 98 M CB 2.311 34.686 32.600 -0.374 0.000 1.569 98 M HN 0.494 nan 8.290 nan 0.000 0.431 99 S N 1.057 116.882 115.700 0.208 0.000 2.568 99 S HA 1.020 5.490 4.470 -0.000 0.000 0.293 99 S C -0.110 174.747 174.600 0.428 0.000 1.089 99 S CA -0.631 57.737 58.200 0.280 0.000 0.945 99 S CB 2.405 65.759 63.200 0.257 0.000 1.077 99 S HN 1.057 nan 8.310 nan 0.000 0.485 100 G N -0.142 108.927 108.800 0.449 0.000 2.350 100 G HA2 0.392 4.352 3.960 -0.000 0.000 0.282 100 G HA3 0.392 4.352 3.960 -0.000 0.000 0.282 100 G C -1.339 173.788 174.900 0.378 0.000 1.314 100 G CA -0.143 45.215 45.100 0.430 0.000 0.915 100 G HN 1.550 nan 8.290 nan 0.000 0.499 101 c N -0.913 117.866 118.600 0.298 0.000 2.783 101 c HA 0.831 5.401 4.570 -0.000 0.000 0.312 101 c C -1.262 172.954 174.090 0.210 0.000 1.182 101 c CA -1.338 55.127 56.329 0.227 0.000 1.432 101 c CB 1.585 44.141 42.510 0.076 0.000 1.933 101 c HN 0.724 nan 8.230 nan 0.000 0.473 102 D N 2.006 122.538 120.400 0.219 0.000 2.193 102 D HA 0.685 5.325 4.640 -0.000 0.000 0.244 102 D C -0.369 175.983 176.300 0.088 0.000 1.064 102 D CA 0.054 54.150 54.000 0.161 0.000 0.845 102 D CB 1.631 42.558 40.800 0.212 0.000 1.148 102 D HN 0.601 nan 8.370 nan 0.000 0.464 103 L N 1.034 122.298 121.223 0.069 0.000 2.334 103 L HA 0.595 4.935 4.340 -0.000 0.000 0.273 103 L C 1.241 178.162 176.870 0.085 0.000 1.013 103 L CA -1.087 53.797 54.840 0.073 0.000 0.816 103 L CB 1.819 43.908 42.059 0.050 0.000 1.278 103 L HN 0.297 nan 8.230 nan 0.000 0.431 104 G N 0.026 108.892 108.800 0.110 0.000 2.653 104 G HA2 0.197 4.157 3.960 -0.000 0.000 0.265 104 G HA3 0.197 4.157 3.960 -0.000 0.000 0.265 104 G C 0.919 175.927 174.900 0.180 0.000 1.237 104 G CA 0.073 45.238 45.100 0.108 0.000 0.946 104 G HN 0.760 nan 8.290 nan 0.000 0.522 105 S N -0.382 115.407 115.700 0.147 0.000 2.469 105 S HA -0.153 4.316 4.470 -0.000 0.000 0.238 105 S C 1.494 176.286 174.600 0.319 0.000 0.998 105 S CA 1.495 59.824 58.200 0.215 0.000 0.957 105 S CB -0.150 63.114 63.200 0.107 0.000 0.764 105 S HN 0.734 nan 8.310 nan 0.000 0.514 106 D N -0.907 119.640 120.400 0.246 0.000 2.349 106 D HA -0.100 4.540 4.640 -0.000 0.000 0.224 106 D C 0.000 176.505 176.300 0.341 0.000 1.029 106 D CA -0.111 54.006 54.000 0.195 0.000 0.879 106 D CB -0.704 40.161 40.800 0.108 0.000 0.906 106 D HN 0.458 nan 8.370 nan 0.000 0.528 107 W N 0.287 121.646 121.300 0.098 0.000 2.829 107 W HA -0.206 4.453 4.660 -0.000 0.000 0.293 107 W C -0.291 176.365 176.519 0.229 0.000 1.133 107 W CA -0.554 56.892 57.345 0.168 0.000 0.572 107 W CB -2.119 27.344 29.460 0.006 0.000 2.175 107 W HN -0.010 nan 8.180 nan 0.000 1.311 108 R N 0.965 121.645 120.500 0.300 0.000 2.404 108 R HA 0.469 4.809 4.340 -0.000 0.000 0.291 108 R C 0.281 176.653 176.300 0.121 0.000 1.025 108 R CA -1.290 54.922 56.100 0.187 0.000 0.991 108 R CB 0.626 30.999 30.300 0.122 0.000 1.053 108 R HN 0.054 nan 8.270 nan 0.000 0.479 109 L N 2.938 124.202 121.223 0.068 0.000 2.601 109 L HA -0.103 4.236 4.340 -0.000 0.000 0.277 109 L C 0.703 177.590 176.870 0.027 0.000 1.219 109 L CA 0.510 55.365 54.840 0.026 0.000 0.915 109 L CB 0.271 42.324 42.059 -0.009 0.000 1.160 109 L HN 0.567 nan 8.230 nan 0.000 0.494 110 L N 4.720 125.961 121.223 0.029 0.000 2.388 110 L HA 0.408 4.748 4.340 -0.000 0.000 0.209 110 L C 0.614 177.475 176.870 -0.016 0.000 1.061 110 L CA 0.727 55.580 54.840 0.021 0.000 0.834 110 L CB -0.196 41.890 42.059 0.044 0.000 1.029 110 L HN 0.827 nan 8.230 nan 0.000 0.473 111 R N -1.534 118.948 120.500 -0.030 0.000 2.604 111 R HA 0.514 4.854 4.340 -0.000 0.000 0.261 111 R C -0.983 175.212 176.300 -0.176 0.000 1.080 111 R CA -0.158 55.850 56.100 -0.154 0.000 0.917 111 R CB 1.061 31.217 30.300 -0.240 0.000 1.252 111 R HN 0.113 nan 8.270 nan 0.000 0.456 112 G N 2.045 110.694 108.800 -0.252 0.000 2.410 112 G HA2 0.584 4.544 3.960 -0.000 0.000 0.330 112 G HA3 0.584 4.544 3.960 -0.000 0.000 0.330 112 G C -1.638 173.046 174.900 -0.360 0.000 1.142 112 G CA -0.251 44.755 45.100 -0.157 0.000 0.902 112 G HN 0.383 nan 8.290 nan 0.000 0.491 113 Y N 0.303 120.647 120.300 0.073 0.000 2.477 113 Y HA 0.632 5.182 4.550 -0.000 0.000 0.347 113 Y C -0.306 175.631 175.900 0.062 0.000 0.981 113 Y CA -1.171 56.968 58.100 0.064 0.000 1.033 113 Y CB 2.839 41.347 38.460 0.081 0.000 1.245 113 Y HN 0.346 nan 8.280 nan 0.000 0.455 114 L N 4.231 125.554 121.223 0.167 0.000 2.727 114 L HA 0.384 4.724 4.340 -0.000 0.000 0.255 114 L C -1.686 175.224 176.870 0.067 0.000 0.983 114 L CA -0.165 54.699 54.840 0.040 0.000 0.945 114 L CB 1.224 43.266 42.059 -0.029 0.000 1.242 114 L HN 0.875 nan 8.230 nan 0.000 0.449 115 Q N 3.287 123.045 119.800 -0.071 0.000 2.413 115 Q HA 0.706 5.046 4.340 -0.000 0.000 0.276 115 Q C -1.634 174.222 176.000 -0.240 0.000 1.099 115 Q CA -0.616 55.197 55.803 0.017 0.000 0.814 115 Q CB 3.256 32.028 28.738 0.057 0.000 1.379 115 Q HN 0.407 nan 8.270 nan 0.000 0.436 116 F N 0.244 120.338 119.950 0.241 0.000 2.565 116 F HA 0.784 5.311 4.527 -0.000 0.000 0.313 116 F C -0.434 175.521 175.800 0.258 0.000 1.091 116 F CA -0.840 57.316 58.000 0.260 0.000 0.915 116 F CB 2.136 41.331 39.000 0.325 0.000 1.208 116 F HN 0.588 nan 8.300 nan 0.000 0.453 117 A N 2.014 125.082 122.820 0.414 0.000 2.414 117 A HA 0.740 5.059 4.320 -0.000 0.000 0.306 117 A C -2.387 175.408 177.584 0.351 0.000 1.054 117 A CA -0.627 51.608 52.037 0.330 0.000 0.724 117 A CB 1.270 20.387 19.000 0.196 0.000 1.267 117 A HN 0.664 nan 8.150 nan 0.000 0.418 118 Y N 1.325 121.699 120.300 0.124 0.000 2.376 118 Y HA 0.455 5.005 4.550 -0.000 0.000 0.340 118 Y C 0.345 176.241 175.900 -0.007 0.000 0.965 118 Y CA -0.889 57.215 58.100 0.006 0.000 1.078 118 Y CB 1.203 39.572 38.460 -0.150 0.000 1.193 118 Y HN 0.918 nan 8.280 nan 0.000 0.452 119 E N 3.479 123.442 120.200 -0.394 0.000 2.722 119 E HA -0.236 4.114 4.350 -0.000 0.000 0.265 119 E C 1.013 177.537 176.600 -0.127 0.000 1.081 119 E CA 1.248 57.437 56.400 -0.352 0.000 0.781 119 E CB -1.742 27.662 29.700 -0.492 0.000 1.372 119 E HN 1.351 nan 8.360 nan 0.000 0.423 120 G N -0.087 108.696 108.800 -0.029 0.000 2.148 120 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.254 120 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.254 120 G C 0.176 175.096 174.900 0.034 0.000 0.981 120 G CA 0.663 45.771 45.100 0.013 0.000 0.670 120 G HN 0.315 nan 8.290 nan 0.000 0.528 121 R N 0.223 120.758 120.500 0.059 0.000 2.670 121 R HA 0.393 4.733 4.340 -0.000 0.000 0.289 121 R C -0.962 175.436 176.300 0.164 0.000 0.965 121 R CA -1.110 55.041 56.100 0.086 0.000 0.899 121 R CB 1.245 31.583 30.300 0.063 0.000 1.173 121 R HN 0.107 nan 8.270 nan 0.000 0.456 122 D N 1.758 122.249 120.400 0.150 0.000 2.533 122 D HA -0.112 4.528 4.640 -0.000 0.000 0.236 122 D C -0.012 176.444 176.300 0.259 0.000 1.137 122 D CA 0.951 55.064 54.000 0.188 0.000 0.867 122 D CB 0.653 41.531 40.800 0.131 0.000 1.170 122 D HN 0.513 nan 8.370 nan 0.000 0.474 123 Y N 2.995 123.402 120.300 0.179 0.000 2.624 123 Y HA 0.359 4.909 4.550 -0.000 0.000 0.260 123 Y C 0.258 176.225 175.900 0.113 0.000 1.090 123 Y CA 0.080 58.278 58.100 0.163 0.000 1.347 123 Y CB 0.644 39.218 38.460 0.190 0.000 1.349 123 Y HN 0.411 nan 8.280 nan 0.000 0.502 124 I N 0.679 121.373 120.570 0.207 0.000 2.802 124 I HA 0.670 4.840 4.170 -0.000 0.000 0.298 124 I C -1.858 174.516 176.117 0.428 0.000 1.176 124 I CA -1.028 60.357 61.300 0.141 0.000 1.025 124 I CB 2.101 40.014 38.000 -0.144 0.000 1.243 124 I HN 0.179 nan 8.210 nan 0.000 0.424 125 A N 6.372 129.464 122.820 0.454 0.000 2.427 125 A HA 0.603 4.923 4.320 -0.000 0.000 0.298 125 A C -1.646 176.203 177.584 0.441 0.000 1.036 125 A CA -0.510 51.788 52.037 0.434 0.000 0.701 125 A CB 1.507 20.655 19.000 0.247 0.000 1.250 125 A HN 0.638 nan 8.150 nan 0.000 0.412 126 L N 2.592 123.975 121.223 0.267 0.000 2.477 126 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 126 L C 0.136 176.920 176.870 -0.143 0.000 1.157 126 L CA 0.076 54.751 54.840 -0.274 0.000 0.889 126 L CB -0.218 41.588 42.059 -0.422 0.000 1.158 126 L HN 0.699 nan 8.230 nan 0.000 0.473 127 N N 3.408 122.000 118.700 -0.180 0.000 2.381 127 N HA -0.064 4.676 4.740 -0.000 0.000 0.241 127 N C 0.858 176.283 175.510 -0.142 0.000 1.279 127 N CA 0.040 53.024 53.050 -0.111 0.000 0.896 127 N CB 0.399 38.834 38.487 -0.087 0.000 1.118 127 N HN 0.701 nan 8.380 nan 0.000 0.438 128 E N 0.305 120.435 120.200 -0.118 0.000 2.219 128 E HA -0.244 4.105 4.350 -0.000 0.000 0.198 128 E C 0.419 176.946 176.600 -0.122 0.000 0.998 128 E CA 1.335 57.650 56.400 -0.143 0.000 0.818 128 E CB 0.077 29.708 29.700 -0.115 0.000 0.741 128 E HN 0.582 nan 8.360 nan 0.000 0.477 129 D N 0.114 120.452 120.400 -0.103 0.000 2.310 129 D HA -0.197 4.443 4.640 -0.000 0.000 0.212 129 D C 1.112 177.351 176.300 -0.102 0.000 0.965 129 D CA 0.600 54.547 54.000 -0.088 0.000 0.879 129 D CB -0.378 40.380 40.800 -0.070 0.000 0.921 129 D HN 0.393 nan 8.370 nan 0.000 0.510 130 L N -1.775 119.362 121.223 -0.144 0.000 4.040 130 L HA -0.301 4.039 4.340 -0.000 0.000 0.410 130 L C 1.016 177.789 176.870 -0.161 0.000 1.187 130 L CA 0.913 55.660 54.840 -0.155 0.000 0.956 130 L CB -1.706 40.301 42.059 -0.087 0.000 2.022 130 L HN 0.194 nan 8.230 nan 0.000 0.897 131 K N -1.126 119.163 120.400 -0.185 0.000 2.504 131 K HA 0.172 4.492 4.320 -0.000 0.000 0.203 131 K C 0.851 177.336 176.600 -0.192 0.000 1.350 131 K CA 0.959 57.166 56.287 -0.134 0.000 0.953 131 K CB 1.054 33.519 32.500 -0.058 0.000 1.243 131 K HN 0.469 nan 8.250 nan 0.000 0.534 132 T N -1.745 112.658 114.554 -0.251 0.000 2.930 132 T HA 0.552 4.902 4.350 -0.000 0.000 0.290 132 T C -1.158 173.347 174.700 -0.324 0.000 1.052 132 T CA -0.826 61.166 62.100 -0.180 0.000 1.017 132 T CB 1.242 70.093 68.868 -0.029 0.000 1.137 132 T HN 0.077 nan 8.240 nan 0.000 0.511 133 W N 0.370 121.723 121.300 0.088 0.000 2.632 133 W HA 0.553 5.212 4.660 -0.000 0.000 0.328 133 W C -0.245 176.297 176.519 0.038 0.000 1.044 133 W CA -0.733 56.665 57.345 0.089 0.000 1.225 133 W CB 1.861 31.388 29.460 0.112 0.000 1.396 133 W HN 0.603 nan 8.180 nan 0.000 0.499 134 T N 2.717 117.431 114.554 0.267 0.000 2.799 134 T HA 0.670 5.020 4.350 -0.000 0.000 0.286 134 T C -0.406 174.361 174.700 0.112 0.000 0.973 134 T CA -0.367 61.823 62.100 0.150 0.000 1.035 134 T CB 0.907 69.840 68.868 0.109 0.000 0.932 134 T HN 0.505 nan 8.240 nan 0.000 0.469 135 A N 1.776 124.607 122.820 0.019 0.000 2.530 135 A HA 0.731 5.051 4.320 -0.000 0.000 0.279 135 A C 0.808 178.337 177.584 -0.090 0.000 1.109 135 A CA -0.450 51.528 52.037 -0.098 0.000 0.763 135 A CB 0.695 19.573 19.000 -0.204 0.000 1.257 135 A HN 0.868 nan 8.150 nan 0.000 0.424 136 A N 1.861 124.641 122.820 -0.066 0.000 1.840 136 A HA 0.185 4.505 4.320 -0.000 0.000 0.214 136 A C 0.741 178.295 177.584 -0.050 0.000 1.198 136 A CA 1.178 53.196 52.037 -0.032 0.000 0.608 136 A CB -0.464 18.543 19.000 0.011 0.000 0.839 136 A HN 0.682 nan 8.150 nan 0.000 0.443 137 D N -0.165 120.202 120.400 -0.056 0.000 2.400 137 D HA 0.161 4.801 4.640 -0.000 0.000 0.238 137 D C 1.400 177.637 176.300 -0.104 0.000 1.157 137 D CA -0.073 53.915 54.000 -0.020 0.000 0.889 137 D CB 0.292 41.159 40.800 0.112 0.000 1.199 137 D HN 0.062 nan 8.370 nan 0.000 0.436 138 M N 1.163 120.713 119.600 -0.084 0.000 2.108 138 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 138 M C 2.004 178.169 176.300 -0.224 0.000 1.066 138 M CA 1.400 56.620 55.300 -0.132 0.000 1.107 138 M CB -1.537 31.004 32.600 -0.098 0.000 1.356 138 M HN 0.514 nan 8.290 nan 0.000 0.406 139 A N 0.111 122.764 122.820 -0.278 0.000 1.933 139 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 139 A C 2.351 179.680 177.584 -0.425 0.000 1.175 139 A CA 1.933 53.716 52.037 -0.423 0.000 0.628 139 A CB -0.901 17.660 19.000 -0.732 0.000 0.814 139 A HN 0.505 nan 8.150 nan 0.000 0.444 140 A N -1.116 121.440 122.820 -0.440 0.000 2.216 140 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 140 A C 1.967 179.212 177.584 -0.566 0.000 1.160 140 A CA 1.324 52.883 52.037 -0.798 0.000 0.725 140 A CB -0.305 18.068 19.000 -1.045 0.000 0.784 140 A HN 0.522 nan 8.150 nan 0.000 0.472 141 Q N 0.010 119.571 119.800 -0.399 0.000 2.083 141 Q HA -0.060 4.280 4.340 -0.000 0.000 0.198 141 Q C 2.065 177.864 176.000 -0.334 0.000 0.969 141 Q CA 1.294 56.914 55.803 -0.305 0.000 0.838 141 Q CB -0.559 28.048 28.738 -0.218 0.000 0.900 141 Q HN 0.791 nan 8.270 nan 0.000 0.436 142 I N 0.822 121.154 120.570 -0.397 0.000 2.087 142 I HA -0.347 3.823 4.170 -0.000 0.000 0.240 142 I C 2.242 178.092 176.117 -0.446 0.000 1.054 142 I CA 1.780 62.827 61.300 -0.423 0.000 1.311 142 I CB -1.013 36.625 38.000 -0.604 0.000 1.024 142 I HN 0.140 nan 8.210 nan 0.000 0.402 143 T N 0.302 114.511 114.554 -0.576 0.000 2.684 143 T HA -0.259 4.090 4.350 -0.000 0.000 0.267 143 T C 1.996 176.226 174.700 -0.784 0.000 1.036 143 T CA 1.906 63.569 62.100 -0.728 0.000 1.148 143 T CB -0.391 67.992 68.868 -0.809 0.000 0.863 143 T HN 0.335 nan 8.240 nan 0.000 0.436 144 R N 0.887 121.023 120.500 -0.606 0.000 2.083 144 R HA -0.068 4.272 4.340 -0.000 0.000 0.237 144 R C 2.596 178.772 176.300 -0.206 0.000 1.137 144 R CA 1.403 57.247 56.100 -0.427 0.000 0.951 144 R CB -0.098 30.055 30.300 -0.246 0.000 0.851 144 R HN 0.326 nan 8.270 nan 0.000 0.434 145 R N 0.315 120.712 120.500 -0.171 0.000 2.091 145 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 145 R C 2.432 178.713 176.300 -0.032 0.000 1.136 145 R CA 1.649 57.703 56.100 -0.076 0.000 0.959 145 R CB -0.234 30.011 30.300 -0.091 0.000 0.856 145 R HN 0.233 nan 8.270 nan 0.000 0.437 146 K N -0.387 119.971 120.400 -0.071 0.000 2.032 146 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 146 K C 1.791 178.521 176.600 0.216 0.000 1.048 146 K CA 1.371 57.687 56.287 0.047 0.000 0.927 146 K CB -0.055 32.468 32.500 0.039 0.000 0.712 146 K HN 0.226 nan 8.250 nan 0.000 0.441 147 W N 1.425 122.636 121.300 -0.149 0.000 2.518 147 W HA 0.009 4.669 4.660 -0.000 0.000 0.273 147 W C 1.742 178.287 176.519 0.042 0.000 1.247 147 W CA 0.250 57.517 57.345 -0.131 0.000 1.288 147 W CB -0.475 28.712 29.460 -0.454 0.000 1.107 147 W HN 0.208 nan 8.180 nan 0.000 0.586 148 E N -0.097 120.260 120.200 0.262 0.000 2.051 148 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 148 E C 1.951 178.657 176.600 0.176 0.000 0.991 148 E CA 1.403 57.956 56.400 0.255 0.000 0.799 148 E CB -0.155 29.659 29.700 0.191 0.000 0.748 148 E HN 0.084 nan 8.360 nan 0.000 0.449 149 Q N -0.092 119.785 119.800 0.127 0.000 2.224 149 Q HA -0.078 4.262 4.340 -0.000 0.000 0.203 149 Q C 2.079 178.130 176.000 0.085 0.000 0.970 149 Q CA 1.452 57.309 55.803 0.089 0.000 0.865 149 Q CB 0.085 28.859 28.738 0.060 0.000 0.922 149 Q HN 0.234 nan 8.270 nan 0.000 0.445 150 S N -1.846 113.916 115.700 0.104 0.000 2.528 150 S HA 0.173 4.643 4.470 -0.000 0.000 0.219 150 S C 1.322 175.952 174.600 0.051 0.000 0.985 150 S CA 0.327 58.561 58.200 0.057 0.000 0.914 150 S CB 0.118 63.335 63.200 0.027 0.000 0.776 150 S HN 0.419 nan 8.310 nan 0.000 0.526 151 G N 1.020 109.889 108.800 0.114 0.000 2.272 151 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.280 151 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.280 151 G C 0.819 175.802 174.900 0.138 0.000 1.067 151 G CA 0.206 45.387 45.100 0.134 0.000 0.902 151 G HN 1.107 nan 8.290 nan 0.000 0.500 152 A N -0.276 122.651 122.820 0.180 0.000 1.930 152 A HA 0.351 4.671 4.320 -0.000 0.000 0.217 152 A C 2.829 180.689 177.584 0.460 0.000 1.175 152 A CA 2.367 54.479 52.037 0.125 0.000 0.627 152 A CB -0.681 18.252 19.000 -0.111 0.000 0.815 152 A HN 1.901 nan 8.150 nan 0.000 0.443 153 A N -0.012 123.194 122.820 0.644 0.000 1.908 153 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 153 A C 1.861 179.586 177.584 0.235 0.000 1.181 153 A CA 1.948 54.230 52.037 0.407 0.000 0.627 153 A CB -0.510 18.563 19.000 0.122 0.000 0.818 153 A HN 0.547 nan 8.150 nan 0.000 0.445 154 E N -1.264 119.047 120.200 0.185 0.000 2.110 154 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 154 E C 1.818 178.479 176.600 0.102 0.000 0.988 154 E CA 1.462 57.929 56.400 0.113 0.000 0.804 154 E CB -0.412 29.341 29.700 0.089 0.000 0.745 154 E HN 0.917 nan 8.360 nan 0.000 0.458 155 H N -1.036 118.021 119.070 -0.022 0.000 2.321 155 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 155 H C 1.386 176.645 175.328 -0.114 0.000 1.087 155 H CA 1.692 57.656 56.048 -0.140 0.000 1.319 155 H CB -0.054 29.516 29.762 -0.321 0.000 1.379 155 H HN 0.175 nan 8.280 nan 0.000 0.501 156 Y N 0.696 121.140 120.300 0.240 0.000 2.263 156 Y HA -0.066 4.484 4.550 -0.000 0.000 0.292 156 Y C 2.702 178.685 175.900 0.138 0.000 1.130 156 Y CA 1.254 59.479 58.100 0.210 0.000 1.179 156 Y CB -0.303 38.316 38.460 0.265 0.000 0.998 156 Y HN 0.181 nan 8.280 nan 0.000 0.532 157 K N 0.487 121.016 120.400 0.214 0.000 2.044 157 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 157 K C 2.299 178.932 176.600 0.055 0.000 1.049 157 K CA 1.462 57.806 56.287 0.095 0.000 0.927 157 K CB -0.349 32.179 32.500 0.048 0.000 0.713 157 K HN 0.276 nan 8.250 nan 0.000 0.443 158 A N 0.307 123.146 122.820 0.031 0.000 1.908 158 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 158 A C 2.080 179.668 177.584 0.006 0.000 1.181 158 A CA 1.673 53.705 52.037 -0.009 0.000 0.627 158 A CB -0.922 18.046 19.000 -0.053 0.000 0.818 158 A HN 0.638 nan 8.150 nan 0.000 0.445 159 Y N 0.397 120.652 120.300 -0.075 0.000 2.163 159 Y HA -0.107 4.443 4.550 -0.000 0.000 0.288 159 Y C 1.892 177.814 175.900 0.036 0.000 1.136 159 Y CA 1.802 59.884 58.100 -0.030 0.000 1.147 159 Y CB -0.316 38.126 38.460 -0.031 0.000 0.987 159 Y HN 0.196 nan 8.280 nan 0.000 0.509 160 L N -0.015 121.159 121.223 -0.081 0.000 2.056 160 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 160 L C 2.329 179.102 176.870 -0.161 0.000 1.078 160 L CA 1.757 56.506 54.840 -0.152 0.000 0.749 160 L CB -0.472 41.623 42.059 0.059 0.000 0.901 160 L HN 0.243 nan 8.230 nan 0.000 0.433 161 E N -0.455 119.688 120.200 -0.096 0.000 2.216 161 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 161 E C 1.801 178.339 176.600 -0.104 0.000 0.988 161 E CA 0.690 57.041 56.400 -0.082 0.000 0.834 161 E CB 0.072 29.745 29.700 -0.045 0.000 0.772 161 E HN 0.524 nan 8.360 nan 0.000 0.479 162 G N 0.680 109.409 108.800 -0.118 0.000 2.593 162 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.212 162 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.212 162 G C 1.063 175.885 174.900 -0.129 0.000 1.934 162 G CA -0.108 44.931 45.100 -0.100 0.000 0.861 162 G HN 0.028 nan 8.290 nan 0.000 0.629 163 E N -0.609 119.538 120.200 -0.088 0.000 2.108 163 E HA -0.263 4.087 4.350 -0.000 0.000 0.203 163 E C 2.488 179.077 176.600 -0.019 0.000 1.022 163 E CA 1.472 57.898 56.400 0.043 0.000 0.823 163 E CB -0.331 29.485 29.700 0.194 0.000 0.744 163 E HN 0.341 nan 8.360 nan 0.000 0.456 164 c N 0.110 118.448 118.600 -0.436 0.000 2.413 164 c HA -0.143 4.427 4.570 -0.000 0.000 0.276 164 c C 2.712 176.725 174.090 -0.128 0.000 1.236 164 c CA 1.030 57.167 56.329 -0.320 0.000 1.735 164 c CB -0.810 41.400 42.510 -0.500 0.000 2.031 164 c HN 0.237 nan 8.230 nan 0.000 0.474 165 V N 0.295 120.079 119.914 -0.217 0.000 2.323 165 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 165 V C 2.410 178.221 176.094 -0.472 0.000 1.041 165 V CA 2.322 64.416 62.300 -0.342 0.000 1.025 165 V CB -0.899 30.735 31.823 -0.316 0.000 0.656 165 V HN 0.487 nan 8.190 nan 0.000 0.451 166 E N -0.495 119.521 120.200 -0.307 0.000 2.048 166 E HA -0.269 4.081 4.350 -0.000 0.000 0.202 166 E C 1.877 178.276 176.600 -0.335 0.000 1.021 166 E CA 2.384 58.608 56.400 -0.294 0.000 0.825 166 E CB -0.354 29.175 29.700 -0.285 0.000 0.756 166 E HN 0.696 nan 8.360 nan 0.000 0.454 167 W N -0.185 120.980 121.300 -0.225 0.000 2.381 167 W HA -0.088 4.572 4.660 -0.000 0.000 0.301 167 W C 2.103 178.336 176.519 -0.478 0.000 1.205 167 W CA 0.395 57.520 57.345 -0.367 0.000 1.285 167 W CB -0.514 28.829 29.460 -0.195 0.000 1.133 167 W HN 0.157 nan 8.180 nan 0.000 0.521 168 L N 0.089 121.320 121.223 0.014 0.000 2.012 168 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 168 L C 2.204 178.996 176.870 -0.131 0.000 1.073 168 L CA 2.194 57.035 54.840 0.001 0.000 0.748 168 L CB -1.424 40.604 42.059 -0.052 0.000 0.891 168 L HN 0.147 nan 8.230 nan 0.000 0.431 169 H N -1.102 117.831 119.070 -0.229 0.000 2.319 169 H HA -0.223 4.333 4.556 -0.000 0.000 0.297 169 H C 2.412 177.657 175.328 -0.138 0.000 1.097 169 H CA 1.415 57.338 56.048 -0.208 0.000 1.285 169 H CB -0.026 29.727 29.762 -0.015 0.000 1.368 169 H HN 0.310 nan 8.280 nan 0.000 0.495 170 R N 0.463 120.915 120.500 -0.081 0.000 2.080 170 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 170 R C 1.923 178.217 176.300 -0.010 0.000 1.137 170 R CA 1.906 57.928 56.100 -0.131 0.000 0.943 170 R CB -0.316 29.774 30.300 -0.350 0.000 0.846 170 R HN 0.337 nan 8.270 nan 0.000 0.431 171 Y N 0.894 121.251 120.300 0.096 0.000 2.224 171 Y HA -0.163 4.387 4.550 -0.000 0.000 0.289 171 Y C 2.236 177.971 175.900 -0.274 0.000 1.146 171 Y CA 0.929 59.067 58.100 0.064 0.000 1.182 171 Y CB -0.586 37.937 38.460 0.104 0.000 0.983 171 Y HN 0.078 nan 8.280 nan 0.000 0.524 172 L N -0.356 120.769 121.223 -0.164 0.000 2.131 172 L HA -0.219 4.120 4.340 -0.000 0.000 0.210 172 L C 2.218 179.018 176.870 -0.116 0.000 1.092 172 L CA 1.427 56.075 54.840 -0.320 0.000 0.759 172 L CB -0.440 41.224 42.059 -0.659 0.000 0.903 172 L HN 0.153 nan 8.230 nan 0.000 0.435 173 K N -0.233 120.177 120.400 0.015 0.000 2.103 173 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 173 K C 1.818 178.430 176.600 0.020 0.000 1.052 173 K CA 1.085 57.408 56.287 0.059 0.000 0.945 173 K CB -0.072 32.475 32.500 0.079 0.000 0.722 173 K HN 0.232 nan 8.250 nan 0.000 0.443 174 N N 0.288 119.014 118.700 0.042 0.000 2.331 174 N HA -0.059 4.681 4.740 -0.000 0.000 0.180 174 N C 0.762 176.290 175.510 0.030 0.000 1.019 174 N CA 0.899 54.023 53.050 0.123 0.000 0.881 174 N CB -0.063 38.630 38.487 0.343 0.000 0.972 174 N HN 0.133 nan 8.380 nan 0.000 0.435 175 G N 0.566 109.180 108.800 -0.311 0.000 2.922 175 G HA2 0.260 4.220 3.960 -0.000 0.000 0.335 175 G HA3 0.260 4.220 3.960 -0.000 0.000 0.335 175 G C -0.163 174.568 174.900 -0.283 0.000 1.016 175 G CA -0.471 44.298 45.100 -0.552 0.000 1.306 175 G HN 0.064 nan 8.290 nan 0.000 0.465 182 T N -1.485 113.206 114.554 0.229 0.000 2.916 182 T HA 0.643 4.993 4.350 -0.000 0.000 0.292 182 T C -1.071 173.798 174.700 0.281 0.000 1.055 182 T CA -0.907 61.385 62.100 0.320 0.000 1.009 182 T CB 1.878 70.906 68.868 0.266 0.000 1.118 182 T HN 0.503 nan 8.240 nan 0.000 0.497 183 D N 1.941 122.545 120.400 0.340 0.000 2.308 183 D HA 0.426 5.065 4.640 -0.000 0.000 0.242 183 D C -0.277 176.137 176.300 0.190 0.000 1.059 183 D CA -0.384 53.757 54.000 0.235 0.000 0.830 183 D CB 2.010 42.941 40.800 0.217 0.000 1.161 183 D HN 0.542 nan 8.370 nan 0.000 0.494 184 S N 2.693 118.467 115.700 0.123 0.000 2.580 184 S HA 0.303 4.773 4.470 -0.000 0.000 0.274 184 S C -2.072 172.540 174.600 0.019 0.000 1.329 184 S CA -0.936 57.288 58.200 0.039 0.000 1.036 184 S CB 0.845 64.085 63.200 0.068 0.000 0.919 184 S HN 0.362 nan 8.310 nan 0.000 0.515 185 P HA 0.187 nan 4.420 nan 0.000 0.271 185 P C -1.127 176.218 177.300 0.074 0.000 1.218 185 P CA -0.361 62.765 63.100 0.045 0.000 0.780 185 P CB 0.472 32.057 31.700 -0.191 0.000 0.901 186 K N 1.453 121.942 120.400 0.148 0.000 2.425 186 K HA 0.627 4.947 4.320 -0.000 0.000 0.259 186 K C -0.389 176.321 176.600 0.183 0.000 0.978 186 K CA -0.648 55.722 56.287 0.138 0.000 0.883 186 K CB 2.170 34.754 32.500 0.140 0.000 1.110 186 K HN 0.484 nan 8.250 nan 0.000 0.436 187 A N 3.543 126.447 122.820 0.139 0.000 2.325 187 A HA 0.612 4.932 4.320 -0.000 0.000 0.333 187 A C -0.674 177.043 177.584 0.221 0.000 1.155 187 A CA -0.571 51.547 52.037 0.135 0.000 0.814 187 A CB 0.659 19.680 19.000 0.035 0.000 1.206 187 A HN 0.926 nan 8.150 nan 0.000 0.482 188 H N -0.842 118.354 119.070 0.211 0.000 3.064 188 H HA 0.579 5.135 4.556 -0.000 0.000 0.352 188 H C -2.099 173.442 175.328 0.355 0.000 1.260 188 H CA -0.793 55.390 56.048 0.225 0.000 1.160 188 H CB 0.682 30.546 29.762 0.169 0.000 1.879 188 H HN 0.394 nan 8.280 nan 0.000 0.544 189 V N 2.502 122.710 119.914 0.489 0.000 2.439 189 V HA 0.328 4.448 4.120 -0.000 0.000 0.282 189 V C 0.713 177.194 176.094 0.645 0.000 1.039 189 V CA -0.247 62.387 62.300 0.557 0.000 0.913 189 V CB 1.319 33.516 31.823 0.623 0.000 0.983 189 V HN 0.952 nan 8.190 nan 0.000 0.460 190 T N 0.905 115.739 114.554 0.467 0.000 2.895 190 T HA 0.562 4.912 4.350 -0.000 0.000 0.283 190 T C -0.637 173.882 174.700 -0.301 0.000 1.014 190 T CA -0.633 61.577 62.100 0.183 0.000 1.037 190 T CB 1.239 70.217 68.868 0.183 0.000 1.006 190 T HN 0.706 nan 8.240 nan 0.000 0.468 191 H N 0.502 119.041 119.070 -0.886 0.000 2.488 191 H HA 0.448 5.004 4.556 -0.000 0.000 0.322 191 H C -0.865 173.947 175.328 -0.860 0.000 1.078 191 H CA -0.427 54.977 56.048 -1.074 0.000 1.260 191 H CB 0.529 29.287 29.762 -1.674 0.000 1.425 191 H HN 0.812 nan 8.280 nan 0.000 0.471 192 H N 5.330 124.163 119.070 -0.394 0.000 2.953 192 H HA 0.235 4.791 4.556 -0.000 0.000 0.290 192 H C -2.486 172.735 175.328 -0.178 0.000 1.113 192 H CA -2.048 53.879 56.048 -0.201 0.000 1.454 192 H CB 0.980 30.627 29.762 -0.192 0.000 1.525 192 H HN 0.589 nan 8.280 nan 0.000 0.505 193 P HA 0.038 nan 4.420 nan 0.000 0.264 193 P C 0.301 177.599 177.300 -0.004 0.000 1.193 193 P CA 0.186 63.298 63.100 0.020 0.000 0.763 193 P CB 1.553 33.277 31.700 0.041 0.000 0.810 194 R N 1.876 122.357 120.500 -0.033 0.000 3.953 194 R HA 0.219 4.559 4.340 -0.000 0.000 0.120 194 R C 0.757 177.035 176.300 -0.036 0.000 1.633 194 R CA -0.062 56.013 56.100 -0.042 0.000 1.197 194 R CB -0.097 30.160 30.300 -0.072 0.000 1.240 194 R HN 0.426 nan 8.270 nan 0.000 0.431 195 S N 0.787 116.461 115.700 -0.045 0.000 2.641 195 S HA 0.145 4.615 4.470 -0.000 0.000 0.261 195 S C -0.835 173.751 174.600 -0.024 0.000 1.257 195 S CA -0.511 57.669 58.200 -0.034 0.000 0.983 195 S CB 0.583 63.759 63.200 -0.040 0.000 0.990 195 S HN 0.269 nan 8.310 nan 0.000 0.572 196 K N 1.149 121.539 120.400 -0.017 0.000 2.336 196 K HA 0.467 4.787 4.320 -0.000 0.000 0.290 196 K C 0.858 177.452 176.600 -0.010 0.000 1.067 196 K CA 0.174 56.455 56.287 -0.011 0.000 0.962 196 K CB -0.265 32.230 32.500 -0.007 0.000 1.008 196 K HN 0.882 nan 8.250 nan 0.000 0.467 197 G N 1.871 110.667 108.800 -0.007 0.000 2.176 197 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 197 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 197 G C -0.405 174.486 174.900 -0.015 0.000 0.979 197 G CA 0.003 45.101 45.100 -0.004 0.000 0.641 197 G HN 0.646 nan 8.290 nan 0.000 0.530 198 E N -0.499 119.682 120.200 -0.032 0.000 2.266 198 E HA 0.617 4.967 4.350 -0.000 0.000 0.268 198 E C -0.003 176.541 176.600 -0.093 0.000 0.879 198 E CA -0.486 55.874 56.400 -0.066 0.000 0.762 198 E CB 2.945 32.601 29.700 -0.073 0.000 1.199 198 E HN 0.730 nan 8.360 nan 0.000 0.422 199 V N -0.877 118.940 119.914 -0.161 0.000 3.113 199 V HA 0.668 4.788 4.120 -0.000 0.000 0.316 199 V C -0.350 175.547 176.094 -0.329 0.000 1.125 199 V CA -0.608 61.545 62.300 -0.245 0.000 1.026 199 V CB 2.009 33.612 31.823 -0.367 0.000 1.080 199 V HN 0.574 nan 8.190 nan 0.000 0.444 200 T N 3.577 117.930 114.554 -0.335 0.000 2.758 200 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 200 T C -0.343 174.103 174.700 -0.424 0.000 0.981 200 T CA -0.109 61.791 62.100 -0.333 0.000 0.965 200 T CB 0.579 69.318 68.868 -0.216 0.000 0.927 200 T HN 0.603 nan 8.240 nan 0.000 0.448 201 L N 3.999 124.915 121.223 -0.512 0.000 2.275 201 L HA 0.595 4.935 4.340 -0.000 0.000 0.288 201 L C 0.446 177.199 176.870 -0.194 0.000 1.046 201 L CA -0.662 53.914 54.840 -0.439 0.000 0.805 201 L CB 0.919 42.599 42.059 -0.632 0.000 1.193 201 L HN 0.431 nan 8.230 nan 0.000 0.426 202 R N 3.195 123.738 120.500 0.072 0.000 2.409 202 R HA 0.392 4.732 4.340 -0.000 0.000 0.313 202 R C -1.261 175.223 176.300 0.306 0.000 0.953 202 R CA -0.404 55.776 56.100 0.133 0.000 0.849 202 R CB 1.393 31.595 30.300 -0.164 0.000 1.171 202 R HN 0.699 nan 8.270 nan 0.000 0.458 203 c N 6.664 125.503 118.600 0.399 0.000 2.325 203 c HA 0.544 5.114 4.570 -0.000 0.000 0.347 203 c C -0.898 173.224 174.090 0.053 0.000 1.263 203 c CA -0.554 55.910 56.329 0.225 0.000 1.806 203 c CB -0.735 41.725 42.510 -0.082 0.000 2.405 203 c HN 0.892 nan 8.230 nan 0.000 0.537 204 W N 4.469 125.746 121.300 -0.038 0.000 2.469 204 W HA 0.614 5.274 4.660 -0.000 0.000 0.320 204 W C 0.051 176.556 176.519 -0.024 0.000 1.086 204 W CA -0.339 56.984 57.345 -0.036 0.000 1.211 204 W CB 1.348 30.610 29.460 -0.330 0.000 1.298 204 W HN 0.919 nan 8.180 nan 0.000 0.525 205 A N 4.293 127.312 122.820 0.331 0.000 2.342 205 A HA 0.951 5.271 4.320 -0.000 0.000 0.323 205 A C -1.314 176.605 177.584 0.558 0.000 1.125 205 A CA -0.575 51.654 52.037 0.319 0.000 0.785 205 A CB 0.770 19.829 19.000 0.100 0.000 1.221 205 A HN 0.704 nan 8.150 nan 0.000 0.463 206 L N 0.759 122.275 121.223 0.487 0.000 2.409 206 L HA 0.731 5.071 4.340 -0.000 0.000 0.255 206 L C 1.158 178.211 176.870 0.304 0.000 1.027 206 L CA -0.256 54.808 54.840 0.372 0.000 0.834 206 L CB 2.085 44.314 42.059 0.282 0.000 1.426 206 L HN 1.305 nan 8.230 nan 0.000 0.411 207 G N 0.885 109.748 108.800 0.105 0.000 2.155 207 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 207 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 207 G C -0.199 174.770 174.900 0.115 0.000 0.983 207 G CA 0.717 45.863 45.100 0.076 0.000 0.676 207 G HN 0.566 nan 8.290 nan 0.000 0.528 208 F N -1.060 118.947 119.950 0.096 0.000 2.397 208 F HA 0.843 5.370 4.527 -0.000 0.000 0.331 208 F C -0.220 175.759 175.800 0.299 0.000 1.090 208 F CA -2.474 55.551 58.000 0.042 0.000 1.065 208 F CB 1.103 39.942 39.000 -0.269 0.000 1.184 208 F HN 0.151 nan 8.300 nan 0.000 0.499 209 Y N 2.903 123.418 120.300 0.359 0.000 2.479 209 Y HA 0.560 5.110 4.550 -0.000 0.000 0.338 209 Y C -2.965 173.205 175.900 0.449 0.000 1.055 209 Y CA -2.662 55.683 58.100 0.408 0.000 1.023 209 Y CB 2.449 41.073 38.460 0.272 0.000 1.287 209 Y HN 0.449 nan 8.280 nan 0.000 0.447 210 P HA 0.221 nan 4.420 nan 0.000 0.277 210 P C -0.125 177.110 177.300 -0.107 0.000 1.276 210 P CA 0.483 63.117 63.100 -0.776 0.000 0.788 210 P CB 0.739 32.044 31.700 -0.658 0.000 1.114 211 A N -0.552 121.981 122.820 -0.479 0.000 2.070 211 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 211 A C 0.248 177.800 177.584 -0.054 0.000 1.159 211 A CA 1.299 52.998 52.037 -0.562 0.000 0.656 211 A CB -1.573 16.681 19.000 -1.245 0.000 0.800 211 A HN 0.567 nan 8.150 nan 0.000 0.453 212 D N -0.821 119.515 120.400 -0.108 0.000 2.417 212 D HA 0.518 5.158 4.640 -0.000 0.000 0.250 212 D C -0.374 175.896 176.300 -0.051 0.000 1.166 212 D CA 0.759 54.697 54.000 -0.104 0.000 0.881 212 D CB 0.964 41.661 40.800 -0.172 0.000 1.164 212 D HN 0.358 nan 8.370 nan 0.000 0.467 213 I N 0.729 121.264 120.570 -0.058 0.000 2.897 213 I HA 0.268 4.438 4.170 -0.000 0.000 0.299 213 I C -1.448 174.631 176.117 -0.063 0.000 1.527 213 I CA -0.310 60.939 61.300 -0.083 0.000 0.979 213 I CB 2.126 39.921 38.000 -0.342 0.000 1.360 213 I HN 0.255 nan 8.210 nan 0.000 0.495 214 T N 6.084 120.633 114.554 -0.009 0.000 2.881 214 T HA 0.646 4.996 4.350 -0.000 0.000 0.290 214 T C -1.258 173.495 174.700 0.088 0.000 1.000 214 T CA -0.458 61.665 62.100 0.037 0.000 0.978 214 T CB 1.690 70.572 68.868 0.023 0.000 0.997 214 T HN 0.192 nan 8.240 nan 0.000 0.443 215 L N 3.429 124.667 121.223 0.025 0.000 2.341 215 L HA 0.757 5.097 4.340 -0.000 0.000 0.278 215 L C 0.439 177.311 176.870 0.004 0.000 1.005 215 L CA -0.328 54.497 54.840 -0.026 0.000 0.818 215 L CB 1.804 43.817 42.059 -0.077 0.000 1.259 215 L HN 0.934 nan 8.230 nan 0.000 0.418 216 T N -1.557 112.979 114.554 -0.030 0.000 2.900 216 T HA 0.641 4.990 4.350 -0.000 0.000 0.295 216 T C -1.132 173.506 174.700 -0.104 0.000 1.044 216 T CA -0.688 61.429 62.100 0.029 0.000 0.995 216 T CB 0.992 69.956 68.868 0.160 0.000 1.072 216 T HN 0.337 nan 8.240 nan 0.000 0.473 217 W N 1.121 122.484 121.300 0.104 0.000 2.606 217 W HA 0.621 5.280 4.660 -0.000 0.000 0.332 217 W C 0.173 176.768 176.519 0.127 0.000 1.052 217 W CA -0.608 56.812 57.345 0.124 0.000 1.223 217 W CB 1.996 31.534 29.460 0.130 0.000 1.383 217 W HN 0.651 nan 8.180 nan 0.000 0.524 218 Q N 2.465 122.528 119.800 0.438 0.000 2.375 218 Q HA 0.645 4.985 4.340 -0.000 0.000 0.271 218 Q C -1.700 174.412 176.000 0.186 0.000 1.074 218 Q CA -1.352 54.603 55.803 0.253 0.000 0.808 218 Q CB 2.946 31.776 28.738 0.155 0.000 1.327 218 Q HN 0.391 nan 8.270 nan 0.000 0.441 219 L N 3.189 124.446 121.223 0.056 0.000 2.446 219 L HA 0.465 4.805 4.340 -0.000 0.000 0.268 219 L C -0.938 175.893 176.870 -0.065 0.000 0.975 219 L CA 0.152 54.917 54.840 -0.126 0.000 0.848 219 L CB 1.135 43.011 42.059 -0.305 0.000 1.225 219 L HN 0.726 nan 8.230 nan 0.000 0.410 220 N N 2.220 120.885 118.700 -0.060 0.000 2.997 220 N HA -0.126 4.614 4.740 -0.000 0.000 0.214 220 N C 0.277 175.784 175.510 -0.005 0.000 0.904 220 N CA 1.163 54.194 53.050 -0.033 0.000 1.021 220 N CB -1.132 37.332 38.487 -0.037 0.000 1.040 220 N HN 0.817 nan 8.380 nan 0.000 0.573 221 G N 0.616 109.422 108.800 0.010 0.000 3.005 221 G HA2 0.415 4.375 3.960 -0.000 0.000 0.342 221 G HA3 0.415 4.375 3.960 -0.000 0.000 0.342 221 G C -0.204 174.719 174.900 0.038 0.000 1.101 221 G CA -0.127 44.987 45.100 0.024 0.000 1.225 221 G HN -0.046 nan 8.290 nan 0.000 0.462 222 E N 1.717 121.938 120.200 0.035 0.000 2.194 222 E HA 0.108 4.458 4.350 -0.000 0.000 0.284 222 E C 0.417 177.064 176.600 0.078 0.000 1.035 222 E CA -0.132 56.296 56.400 0.047 0.000 0.836 222 E CB 1.303 31.023 29.700 0.034 0.000 1.070 222 E HN 0.547 nan 8.360 nan 0.000 0.401 223 E N 2.342 122.592 120.200 0.083 0.000 2.465 223 E HA -0.061 4.289 4.350 -0.000 0.000 0.260 223 E C -0.036 176.634 176.600 0.116 0.000 0.980 223 E CA -0.045 56.422 56.400 0.111 0.000 0.927 223 E CB 0.654 30.405 29.700 0.086 0.000 0.934 223 E HN 0.133 nan 8.360 nan 0.000 0.459 224 L N 4.381 125.704 121.223 0.167 0.000 2.990 224 L HA 0.056 4.396 4.340 -0.000 0.000 0.231 224 L C 1.365 178.312 176.870 0.128 0.000 1.341 224 L CA 0.576 55.508 54.840 0.154 0.000 1.208 224 L CB -0.758 41.425 42.059 0.206 0.000 1.571 224 L HN 0.529 nan 8.230 nan 0.000 0.453 225 T N -1.349 113.261 114.554 0.093 0.000 2.684 225 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 225 T C 1.802 176.535 174.700 0.054 0.000 1.036 225 T CA 1.333 63.473 62.100 0.068 0.000 1.148 225 T CB 0.085 68.978 68.868 0.041 0.000 0.863 225 T HN 0.417 nan 8.240 nan 0.000 0.436 226 Q N 1.557 121.385 119.800 0.047 0.000 1.978 226 Q HA -0.179 4.161 4.340 -0.000 0.000 0.211 226 Q C 2.064 178.081 176.000 0.029 0.000 1.013 226 Q CA 1.932 57.755 55.803 0.033 0.000 0.869 226 Q CB -0.606 28.151 28.738 0.031 0.000 0.953 226 Q HN 0.764 nan 8.270 nan 0.000 0.415 227 D N -1.399 119.020 120.400 0.032 0.000 2.369 227 D HA 0.030 4.670 4.640 -0.000 0.000 0.211 227 D C 0.791 177.103 176.300 0.020 0.000 1.077 227 D CA -0.128 53.883 54.000 0.018 0.000 0.842 227 D CB -0.058 40.746 40.800 0.006 0.000 0.947 227 D HN 0.136 nan 8.370 nan 0.000 0.509 228 M N 1.404 121.033 119.600 0.048 0.000 2.249 228 M HA 0.047 4.527 4.480 -0.000 0.000 0.340 228 M C -0.156 176.186 176.300 0.069 0.000 1.166 228 M CA 0.455 55.802 55.300 0.078 0.000 1.115 228 M CB 0.910 33.600 32.600 0.150 0.000 1.606 228 M HN -0.096 nan 8.290 nan 0.000 0.448 229 E N 3.662 123.919 120.200 0.096 0.000 2.207 229 E HA 0.625 4.975 4.350 -0.000 0.000 0.270 229 E C -1.575 175.074 176.600 0.082 0.000 0.927 229 E CA -0.844 55.611 56.400 0.093 0.000 0.799 229 E CB 1.340 31.127 29.700 0.144 0.000 1.172 229 E HN 0.530 nan 8.360 nan 0.000 0.404 230 L N 0.880 122.028 121.223 -0.125 0.000 2.502 230 L HA 0.733 5.073 4.340 -0.000 0.000 0.253 230 L C -1.056 175.407 176.870 -0.678 0.000 1.070 230 L CA -1.143 53.467 54.840 -0.384 0.000 0.871 230 L CB 0.621 42.561 42.059 -0.197 0.000 1.487 230 L HN 0.258 nan 8.230 nan 0.000 0.408 231 V N -2.794 116.602 119.914 -0.863 0.000 2.960 231 V HA 0.713 4.833 4.120 -0.000 0.000 0.315 231 V C -0.282 175.601 176.094 -0.352 0.000 1.087 231 V CA -0.697 61.220 62.300 -0.639 0.000 0.982 231 V CB 1.621 32.947 31.823 -0.827 0.000 1.039 231 V HN 0.817 nan 8.190 nan 0.000 0.437 232 E N 1.369 121.442 120.200 -0.212 0.000 2.413 232 E HA 0.180 4.530 4.350 -0.000 0.000 0.263 232 E C 0.274 176.837 176.600 -0.061 0.000 1.015 232 E CA 0.144 56.478 56.400 -0.110 0.000 0.916 232 E CB 0.629 30.289 29.700 -0.067 0.000 0.947 232 E HN 0.844 nan 8.360 nan 0.000 0.440 233 T N 3.931 118.485 114.554 -0.000 0.000 2.934 233 T HA 0.160 4.510 4.350 -0.000 0.000 0.306 233 T C 0.452 175.246 174.700 0.157 0.000 1.042 233 T CA 0.130 62.292 62.100 0.104 0.000 1.145 233 T CB 0.112 69.047 68.868 0.111 0.000 0.982 233 T HN 0.313 nan 8.240 nan 0.000 0.544 234 R N 2.956 123.601 120.500 0.241 0.000 2.744 234 R HA 0.602 4.942 4.340 -0.000 0.000 0.279 234 R C -3.148 173.305 176.300 0.254 0.000 0.977 234 R CA -2.475 53.764 56.100 0.232 0.000 0.906 234 R CB 0.808 31.181 30.300 0.122 0.000 1.197 234 R HN 0.268 nan 8.270 nan 0.000 0.463 235 P HA 0.060 nan 4.420 nan 0.000 0.281 235 P C -0.061 177.119 177.300 -0.201 0.000 1.252 235 P CA -0.217 62.671 63.100 -0.353 0.000 0.778 235 P CB 1.624 33.138 31.700 -0.309 0.000 0.895 236 A N 3.774 126.440 122.820 -0.255 0.000 1.972 236 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 236 A C 1.740 179.254 177.584 -0.118 0.000 1.169 236 A CA 1.953 53.911 52.037 -0.131 0.000 0.635 236 A CB -1.399 17.525 19.000 -0.127 0.000 0.810 236 A HN 0.702 nan 8.150 nan 0.000 0.446 237 G N -0.642 108.053 108.800 -0.175 0.000 2.231 237 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.206 237 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.206 237 G C 0.356 175.186 174.900 -0.116 0.000 0.996 237 G CA 0.844 45.871 45.100 -0.122 0.000 0.645 237 G HN 0.826 nan 8.290 nan 0.000 0.498 238 D N 0.027 120.347 120.400 -0.133 0.000 2.368 238 D HA 0.448 5.088 4.640 -0.000 0.000 0.218 238 D C 1.716 177.939 176.300 -0.129 0.000 1.112 238 D CA 0.610 54.546 54.000 -0.105 0.000 0.834 238 D CB -0.179 40.573 40.800 -0.079 0.000 0.953 238 D HN 1.571 nan 8.370 nan 0.000 0.505 239 G N -0.277 108.409 108.800 -0.190 0.000 2.195 239 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.224 239 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.224 239 G C 0.462 175.231 174.900 -0.219 0.000 0.990 239 G CA 0.316 45.299 45.100 -0.196 0.000 0.639 239 G HN 0.828 nan 8.290 nan 0.000 0.514 240 T N -1.616 112.767 114.554 -0.285 0.000 2.938 240 T HA 0.831 5.181 4.350 -0.000 0.000 0.285 240 T C -0.350 173.978 174.700 -0.620 0.000 1.028 240 T CA -0.889 61.061 62.100 -0.250 0.000 1.005 240 T CB 2.379 71.181 68.868 -0.109 0.000 1.157 240 T HN 0.414 nan 8.240 nan 0.000 0.550 241 F N -0.099 119.566 119.950 -0.474 0.000 2.598 241 F HA 0.616 5.143 4.527 -0.000 0.000 0.327 241 F C 0.300 175.601 175.800 -0.831 0.000 1.057 241 F CA -0.933 56.694 58.000 -0.622 0.000 0.957 241 F CB 2.413 41.040 39.000 -0.621 0.000 1.278 241 F HN 0.593 nan 8.300 nan 0.000 0.484 242 Q N 1.169 120.905 119.800 -0.106 0.000 2.413 242 Q HA 0.676 5.015 4.340 -0.000 0.000 0.276 242 Q C -1.388 174.825 176.000 0.354 0.000 1.099 242 Q CA -1.306 54.607 55.803 0.183 0.000 0.814 242 Q CB 3.684 32.582 28.738 0.267 0.000 1.379 242 Q HN 0.525 nan 8.270 nan 0.000 0.436 243 K N 1.289 121.952 120.400 0.438 0.000 2.575 243 K HA 0.519 4.839 4.320 -0.000 0.000 0.279 243 K C -1.976 174.690 176.600 0.110 0.000 0.969 243 K CA -0.650 55.748 56.287 0.185 0.000 0.868 243 K CB 1.995 34.613 32.500 0.197 0.000 1.457 243 K HN 0.774 nan 8.250 nan 0.000 0.426 244 W N 0.850 122.029 121.300 -0.203 0.000 3.107 244 W HA 0.819 5.479 4.660 -0.000 0.000 0.331 244 W C -1.865 174.518 176.519 -0.227 0.000 1.204 244 W CA -1.056 56.049 57.345 -0.400 0.000 1.184 244 W CB 1.249 30.044 29.460 -1.107 0.000 1.421 244 W HN 0.687 nan 8.180 nan 0.000 0.544 245 A N 1.983 124.968 122.820 0.276 0.000 2.435 245 A HA 0.813 5.133 4.320 -0.000 0.000 0.304 245 A C -0.779 177.179 177.584 0.623 0.000 1.064 245 A CA -0.400 51.851 52.037 0.357 0.000 0.727 245 A CB 1.795 20.916 19.000 0.202 0.000 1.284 245 A HN 1.069 nan 8.150 nan 0.000 0.415 246 S N -0.055 115.962 115.700 0.528 0.000 2.588 246 S HA 0.842 5.311 4.470 -0.000 0.000 0.275 246 S C -1.374 173.194 174.600 -0.054 0.000 1.130 246 S CA -0.538 57.811 58.200 0.248 0.000 0.855 246 S CB 1.506 64.765 63.200 0.098 0.000 1.116 246 S HN 2.076 nan 8.310 nan 0.000 0.472 247 V N 1.360 121.027 119.914 -0.412 0.000 3.012 247 V HA 0.689 4.809 4.120 -0.000 0.000 0.307 247 V C -0.991 174.818 176.094 -0.474 0.000 1.166 247 V CA -0.451 61.577 62.300 -0.452 0.000 0.974 247 V CB 2.210 33.656 31.823 -0.628 0.000 1.040 247 V HN 1.425 nan 8.190 nan 0.000 0.428 248 V N 3.993 123.707 119.914 -0.334 0.000 2.498 248 V HA 0.853 4.972 4.120 -0.000 0.000 0.279 248 V C -0.467 175.399 176.094 -0.381 0.000 1.048 248 V CA -0.233 61.881 62.300 -0.310 0.000 0.967 248 V CB 1.135 32.849 31.823 -0.181 0.000 0.988 248 V HN 0.637 nan 8.190 nan 0.000 0.473 249 V N 5.553 125.223 119.914 -0.407 0.000 2.668 249 V HA 0.443 4.563 4.120 -0.000 0.000 0.304 249 V C -2.525 173.439 176.094 -0.216 0.000 1.071 249 V CA -1.719 60.295 62.300 -0.476 0.000 0.894 249 V CB 2.385 33.709 31.823 -0.832 0.000 1.008 249 V HN 0.815 nan 8.190 nan 0.000 0.425 250 P HA 0.100 nan 4.420 nan 0.000 0.264 250 P C -0.072 177.234 177.300 0.009 0.000 1.183 250 P CA 0.070 63.166 63.100 -0.007 0.000 0.763 250 P CB 0.519 32.250 31.700 0.052 0.000 0.807 251 L N 2.646 123.875 121.223 0.011 0.000 2.483 251 L HA 0.162 4.502 4.340 -0.000 0.000 0.276 251 L C 1.687 178.599 176.870 0.070 0.000 1.213 251 L CA 1.543 56.409 54.840 0.043 0.000 0.843 251 L CB -0.326 41.756 42.059 0.038 0.000 1.107 251 L HN 0.802 nan 8.230 nan 0.000 0.487 252 G N 2.535 111.395 108.800 0.100 0.000 2.640 252 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.226 252 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.226 252 G C 0.709 175.687 174.900 0.129 0.000 1.222 252 G CA 0.386 45.548 45.100 0.104 0.000 0.729 252 G HN 0.592 nan 8.290 nan 0.000 0.516 253 K N 2.130 122.609 120.400 0.131 0.000 3.226 253 K HA 0.252 4.572 4.320 -0.000 0.000 0.268 253 K C 1.460 178.217 176.600 0.261 0.000 1.217 253 K CA 0.483 56.868 56.287 0.164 0.000 1.242 253 K CB 0.123 32.709 32.500 0.143 0.000 1.389 253 K HN 0.701 nan 8.250 nan 0.000 0.406 254 E N -0.093 120.260 120.200 0.255 0.000 2.400 254 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 254 E C 0.904 177.726 176.600 0.370 0.000 1.012 254 E CA 0.332 56.918 56.400 0.310 0.000 0.875 254 E CB 0.193 30.056 29.700 0.272 0.000 0.859 254 E HN 0.265 nan 8.360 nan 0.000 0.498 255 Q N 0.908 120.878 119.800 0.282 0.000 2.472 255 Q HA 0.035 4.375 4.340 -0.000 0.000 0.208 255 Q C 0.792 176.903 176.000 0.184 0.000 0.958 255 Q CA 0.473 56.413 55.803 0.229 0.000 0.932 255 Q CB -0.207 28.623 28.738 0.155 0.000 1.007 255 Q HN 0.275 nan 8.270 nan 0.000 0.508 256 N N -0.562 118.240 118.700 0.169 0.000 2.494 256 N HA -0.035 4.705 4.740 -0.000 0.000 0.182 256 N C -0.571 174.877 175.510 -0.104 0.000 1.076 256 N CA 0.421 53.464 53.050 -0.012 0.000 0.908 256 N CB 0.208 38.606 38.487 -0.149 0.000 0.967 256 N HN 0.222 nan 8.380 nan 0.000 0.449 257 Y N -0.391 120.006 120.300 0.163 0.000 2.341 257 Y HA 0.438 4.988 4.550 -0.000 0.000 0.337 257 Y C 0.063 176.220 175.900 0.428 0.000 1.014 257 Y CA -0.803 57.449 58.100 0.253 0.000 1.111 257 Y CB 1.588 40.114 38.460 0.111 0.000 1.194 257 Y HN -0.258 nan 8.280 nan 0.000 0.462 258 T N 1.871 116.764 114.554 0.565 0.000 2.848 258 T HA 0.291 4.641 4.350 -0.000 0.000 0.285 258 T C -1.047 173.711 174.700 0.097 0.000 0.995 258 T CA -0.650 61.647 62.100 0.328 0.000 0.970 258 T CB 1.029 69.987 68.868 0.151 0.000 0.976 258 T HN 0.759 nan 8.240 nan 0.000 0.441 259 c N 4.132 122.513 118.600 -0.365 0.000 2.330 259 c HA 0.704 5.274 4.570 -0.000 0.000 0.344 259 c C 0.181 174.019 174.090 -0.420 0.000 1.273 259 c CA -0.526 55.290 56.329 -0.854 0.000 1.879 259 c CB -0.512 41.184 42.510 -1.356 0.000 2.376 259 c HN 0.912 nan 8.230 nan 0.000 0.534 260 R N 3.584 123.862 120.500 -0.371 0.000 2.637 260 R HA 0.764 5.103 4.340 -0.000 0.000 0.291 260 R C -1.439 174.609 176.300 -0.420 0.000 0.963 260 R CA -0.521 55.355 56.100 -0.372 0.000 0.901 260 R CB 2.092 32.189 30.300 -0.337 0.000 1.160 260 R HN 0.622 nan 8.270 nan 0.000 0.457 261 V N 4.059 123.669 119.914 -0.506 0.000 2.483 261 V HA 0.357 4.477 4.120 -0.000 0.000 0.297 261 V C -1.327 174.499 176.094 -0.447 0.000 1.027 261 V CA -0.855 61.226 62.300 -0.364 0.000 0.855 261 V CB 1.323 33.006 31.823 -0.234 0.000 0.995 261 V HN 0.640 nan 8.190 nan 0.000 0.424 262 Y N 3.950 124.196 120.300 -0.090 0.000 2.334 262 Y HA 0.654 5.204 4.550 -0.000 0.000 0.336 262 Y C 0.204 176.081 175.900 -0.039 0.000 0.960 262 Y CA -0.362 57.701 58.100 -0.062 0.000 1.164 262 Y CB 1.036 39.454 38.460 -0.071 0.000 1.155 262 Y HN 0.647 nan 8.280 nan 0.000 0.478 263 H N 2.950 122.010 119.070 -0.016 0.000 2.996 263 H HA 0.134 4.690 4.556 -0.000 0.000 0.368 263 H C 0.359 175.676 175.328 -0.019 0.000 1.185 263 H CA -0.497 55.514 56.048 -0.061 0.000 1.160 263 H CB 2.175 31.859 29.762 -0.130 0.000 1.820 263 H HN 0.913 nan 8.280 nan 0.000 0.547 264 E N 1.861 121.804 120.200 -0.428 0.000 2.265 264 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 264 E C 1.234 177.828 176.600 -0.010 0.000 0.996 264 E CA 1.097 57.376 56.400 -0.202 0.000 0.832 264 E CB -0.034 29.510 29.700 -0.260 0.000 0.756 264 E HN 0.685 nan 8.360 nan 0.000 0.491 265 G N 1.030 109.956 108.800 0.209 0.000 2.511 265 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.217 265 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.217 265 G C 0.598 175.596 174.900 0.163 0.000 1.133 265 G CA -0.167 45.086 45.100 0.256 0.000 0.792 265 G HN 0.049 nan 8.290 nan 0.000 0.539 266 L N 1.678 122.991 121.223 0.150 0.000 2.426 266 L HA 0.247 4.587 4.340 -0.000 0.000 0.271 266 L C -0.444 176.456 176.870 0.049 0.000 1.169 266 L CA -2.028 52.858 54.840 0.076 0.000 0.836 266 L CB 1.211 43.300 42.059 0.050 0.000 1.112 266 L HN -0.016 nan 8.230 nan 0.000 0.465 267 P HA -0.091 nan 4.420 nan 0.000 0.219 267 P C -0.452 176.858 177.300 0.018 0.000 1.150 267 P CA 0.909 64.024 63.100 0.025 0.000 0.814 267 P CB 0.423 32.135 31.700 0.020 0.000 0.787 268 E N -1.668 118.537 120.200 0.009 0.000 2.407 268 E HA 0.505 4.855 4.350 -0.000 0.000 0.279 268 E C -3.246 173.334 176.600 -0.034 0.000 1.012 268 E CA -2.647 53.753 56.400 0.000 0.000 0.800 268 E CB 0.346 30.045 29.700 -0.002 0.000 1.276 268 E HN -0.253 nan 8.360 nan 0.000 0.452 269 P HA 0.032 nan 4.420 nan 0.000 0.267 269 P C -0.679 176.499 177.300 -0.204 0.000 1.200 269 P CA 0.036 63.005 63.100 -0.218 0.000 0.772 269 P CB 0.387 31.851 31.700 -0.394 0.000 0.855 270 L N 2.363 123.445 121.223 -0.235 0.000 2.349 270 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 270 L C 0.491 177.240 176.870 -0.202 0.000 1.115 270 L CA 0.158 54.897 54.840 -0.169 0.000 0.820 270 L CB 0.489 42.468 42.059 -0.134 0.000 1.135 270 L HN 0.327 nan 8.230 nan 0.000 0.445 271 T N 4.757 119.234 114.554 -0.128 0.000 2.812 271 T HA 0.739 5.089 4.350 -0.000 0.000 0.282 271 T C -0.639 174.025 174.700 -0.059 0.000 0.990 271 T CA -0.542 61.493 62.100 -0.107 0.000 0.960 271 T CB 1.607 70.433 68.868 -0.069 0.000 0.948 271 T HN 0.322 nan 8.240 nan 0.000 0.438 272 L N 0.343 121.533 121.223 -0.056 0.000 2.720 272 L HA 0.884 5.224 4.340 -0.000 0.000 0.261 272 L C -0.744 176.168 176.870 0.071 0.000 1.046 272 L CA -1.273 53.573 54.840 0.010 0.000 0.886 272 L CB 1.328 43.400 42.059 0.022 0.000 1.493 272 L HN 0.787 nan 8.230 nan 0.000 0.407 273 R N -0.786 119.813 120.500 0.164 0.000 2.844 273 R HA 0.367 4.706 4.340 -0.000 0.000 0.264 273 R C -1.397 175.123 176.300 0.367 0.000 1.077 273 R CA -0.786 55.508 56.100 0.323 0.000 0.953 273 R CB 1.009 31.503 30.300 0.323 0.000 1.272 273 R HN 0.891 nan 8.270 nan 0.000 0.447 274 W N 3.139 124.596 121.300 0.262 0.000 2.322 274 W HA 0.068 4.728 4.660 -0.000 0.000 0.328 274 W C -0.844 175.768 176.519 0.155 0.000 1.395 274 W CA 0.316 57.793 57.345 0.220 0.000 1.267 274 W CB 0.731 30.339 29.460 0.247 0.000 1.259 274 W HN 0.647 nan 8.180 nan 0.000 0.560 275 E N 6.745 126.543 120.200 -0.670 0.000 2.186 275 E HA 0.346 4.696 4.350 -0.000 0.000 0.255 275 E C -2.420 173.416 176.600 -1.274 0.000 0.881 275 E CA -1.853 54.091 56.400 -0.761 0.000 0.752 275 E CB 0.965 30.462 29.700 -0.338 0.000 1.176 275 E HN 0.178 nan 8.360 nan 0.000 0.421 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.683 63.100 -0.695 0.000 0.800 276 P CB 0.000 31.555 31.700 -0.241 0.000 0.726