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 1juf_1_A 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 TLRWER 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 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.747 174.900 -0.255 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 P HA 0.417 nan 4.420 nan 0.000 0.276 2 P C -1.039 175.717 177.300 -0.906 0.000 1.244 2 P CA 0.052 62.868 63.100 -0.473 0.000 0.801 2 P CB 1.281 32.838 31.700 -0.238 0.000 1.006 3 H N -1.016 117.859 119.070 -0.325 0.000 2.990 3 H HA 0.535 5.097 4.556 0.011 0.000 0.343 3 H C -0.292 174.908 175.328 -0.214 0.000 1.270 3 H CA -0.452 55.399 56.048 -0.328 0.000 1.118 3 H CB 2.056 31.475 29.762 -0.571 0.000 1.861 3 H HN 0.587 nan 8.280 nan 0.000 0.544 4 S N 0.467 116.157 115.700 -0.016 0.000 2.588 4 S HA 0.658 5.135 4.470 0.011 0.000 0.269 4 S C -0.966 173.658 174.600 0.039 0.000 1.157 4 S CA -0.948 57.260 58.200 0.013 0.000 0.824 4 S CB 2.890 66.095 63.200 0.008 0.000 1.126 4 S HN 0.608 nan 8.310 nan 0.000 0.464 5 M N 1.085 120.751 119.600 0.110 0.000 2.433 5 M HA 0.730 5.217 4.480 0.011 0.000 0.290 5 M C -1.573 174.876 176.300 0.248 0.000 1.173 5 M CA -0.312 55.091 55.300 0.172 0.000 0.905 5 M CB 2.141 34.897 32.600 0.259 0.000 1.692 5 M HN 0.956 nan 8.290 nan 0.000 0.462 6 R N 1.950 122.598 120.500 0.247 0.000 2.668 6 R HA 0.599 4.945 4.340 0.011 0.000 0.272 6 R C -2.328 174.147 176.300 0.292 0.000 1.019 6 R CA -0.398 55.904 56.100 0.336 0.000 0.894 6 R CB 2.027 32.486 30.300 0.266 0.000 1.228 6 R HN 0.701 nan 8.270 nan 0.000 0.460 7 Y N 2.465 123.057 120.300 0.488 0.000 2.331 7 Y HA 0.480 5.036 4.550 0.010 0.000 0.334 7 Y C -0.975 175.288 175.900 0.605 0.000 0.960 7 Y CA -0.523 57.844 58.100 0.446 0.000 1.130 7 Y CB 1.382 40.025 38.460 0.306 0.000 1.164 7 Y HN 0.365 nan 8.280 nan 0.000 0.458 8 F N 2.758 122.896 119.950 0.314 0.000 2.388 8 F HA 0.435 4.970 4.527 0.014 0.000 0.358 8 F C 0.042 175.925 175.800 0.137 0.000 1.122 8 F CA -1.605 56.526 58.000 0.218 0.000 1.056 8 F CB 1.224 40.379 39.000 0.257 0.000 1.155 8 F HN 0.422 nan 8.300 nan 0.000 0.461 9 E N 1.531 121.864 120.200 0.221 0.000 2.212 9 E HA 0.652 5.009 4.350 0.011 0.000 0.268 9 E C -0.875 175.692 176.600 -0.056 0.000 0.902 9 E CA -0.832 55.582 56.400 0.023 0.000 0.779 9 E CB 2.308 32.083 29.700 0.125 0.000 1.172 9 E HN 0.372 nan 8.360 nan 0.000 0.409 10 T N 1.050 115.461 114.554 -0.238 0.000 2.916 10 T HA 0.630 4.987 4.350 0.011 0.000 0.298 10 T C -1.215 173.373 174.700 -0.186 0.000 1.031 10 T CA -0.727 61.296 62.100 -0.129 0.000 0.993 10 T CB 1.550 70.387 68.868 -0.052 0.000 1.045 10 T HN 0.502 nan 8.240 nan 0.000 0.454 11 A N 2.480 125.296 122.820 -0.007 0.000 2.353 11 A HA 0.785 5.112 4.320 0.011 0.000 0.299 11 A C -0.975 176.710 177.584 0.168 0.000 1.089 11 A CA -0.614 51.492 52.037 0.115 0.000 0.736 11 A CB 1.155 20.331 19.000 0.294 0.000 1.195 11 A HN 0.663 nan 8.150 nan 0.000 0.447 12 V N 2.903 122.893 119.914 0.125 0.000 2.444 12 V HA 0.544 4.670 4.120 0.011 0.000 0.294 12 V C 0.461 176.619 176.094 0.107 0.000 1.022 12 V CA -0.275 62.088 62.300 0.105 0.000 0.850 12 V CB 1.842 33.696 31.823 0.052 0.000 0.992 12 V HN 1.103 nan 8.190 nan 0.000 0.426 13 S N 6.481 122.256 115.700 0.125 0.000 2.616 13 S HA 0.793 5.270 4.470 0.011 0.000 0.277 13 S C -0.361 174.273 174.600 0.056 0.000 1.234 13 S CA -0.873 57.395 58.200 0.113 0.000 1.028 13 S CB 1.393 64.697 63.200 0.172 0.000 0.988 13 S HN 0.823 nan 8.310 nan 0.000 0.522 14 R N 0.045 120.571 120.500 0.043 0.000 2.771 14 R HA 0.577 4.924 4.340 0.011 0.000 0.274 14 R C -3.460 172.848 176.300 0.013 0.000 0.987 14 R CA -2.329 53.778 56.100 0.012 0.000 0.908 14 R CB -0.006 30.301 30.300 0.010 0.000 1.213 14 R HN 0.325 nan 8.270 nan 0.000 0.468 15 P HA 0.159 nan 4.420 nan 0.000 0.264 15 P C 0.095 177.400 177.300 0.008 0.000 1.183 15 P CA 1.146 64.247 63.100 0.002 0.000 0.763 15 P CB 0.635 32.329 31.700 -0.011 0.000 0.807 16 G N 1.203 110.011 108.800 0.013 0.000 2.352 16 G HA2 -0.148 3.819 3.960 0.011 0.000 0.324 16 G HA3 -0.148 3.819 3.960 0.011 0.000 0.324 16 G C 0.110 175.019 174.900 0.016 0.000 1.249 16 G CA -0.585 44.522 45.100 0.012 0.000 1.053 16 G HN 0.409 nan 8.290 nan 0.000 0.492 17 L N 1.279 122.510 121.223 0.014 0.000 2.416 17 L HA 0.221 4.568 4.340 0.011 0.000 0.216 17 L C 1.613 178.494 176.870 0.019 0.000 1.098 17 L CA 0.766 55.615 54.840 0.015 0.000 0.840 17 L CB -0.357 41.709 42.059 0.011 0.000 0.981 17 L HN 0.751 nan 8.230 nan 0.000 0.462 18 E N 1.161 121.372 120.200 0.019 0.000 2.608 18 E HA -0.060 4.296 4.350 0.011 0.000 0.259 18 E C -0.430 176.190 176.600 0.033 0.000 0.951 18 E CA -0.188 56.226 56.400 0.023 0.000 0.945 18 E CB 0.375 30.086 29.700 0.019 0.000 0.916 18 E HN 0.051 nan 8.360 nan 0.000 0.477 19 E N 3.275 123.498 120.200 0.039 0.000 2.392 19 E HA 0.161 4.517 4.350 0.011 0.000 0.256 19 E C -2.025 174.616 176.600 0.068 0.000 1.145 19 E CA -2.275 54.157 56.400 0.053 0.000 0.929 19 E CB -0.116 29.617 29.700 0.055 0.000 0.998 19 E HN 0.450 nan 8.360 nan 0.000 0.442 20 P HA 0.095 nan 4.420 nan 0.000 0.271 20 P C -0.339 177.032 177.300 0.117 0.000 1.233 20 P CA 0.028 63.194 63.100 0.110 0.000 0.789 20 P CB 0.519 32.308 31.700 0.149 0.000 0.951 21 R N 1.785 122.349 120.500 0.106 0.000 2.346 21 R HA 0.360 4.707 4.340 0.011 0.000 0.311 21 R C -1.420 174.965 176.300 0.142 0.000 0.983 21 R CA -0.581 55.579 56.100 0.100 0.000 0.880 21 R CB 0.283 30.608 30.300 0.043 0.000 1.100 21 R HN 0.470 nan 8.270 nan 0.000 0.453 22 Y N 5.755 126.079 120.300 0.040 0.000 2.341 22 Y HA 0.500 5.056 4.550 0.011 0.000 0.338 22 Y C -1.244 174.692 175.900 0.060 0.000 0.965 22 Y CA -0.848 57.258 58.100 0.009 0.000 1.108 22 Y CB 0.966 39.454 38.460 0.047 0.000 1.180 22 Y HN 0.483 nan 8.280 nan 0.000 0.458 23 I N 5.080 125.255 120.570 -0.657 0.000 2.498 23 I HA 0.398 4.575 4.170 0.011 0.000 0.290 23 I C -0.807 174.902 176.117 -0.681 0.000 1.032 23 I CA -0.819 60.174 61.300 -0.512 0.000 1.073 23 I CB 2.165 40.025 38.000 -0.234 0.000 1.251 23 I HN 0.564 nan 8.210 nan 0.000 0.426 24 S N 5.405 120.835 115.700 -0.450 0.000 2.561 24 S HA 0.762 5.238 4.470 0.011 0.000 0.303 24 S C -1.091 173.514 174.600 0.009 0.000 1.110 24 S CA -0.447 57.642 58.200 -0.186 0.000 1.034 24 S CB 1.357 64.507 63.200 -0.083 0.000 1.010 24 S HN 0.318 nan 8.310 nan 0.000 0.482 25 V N 3.782 123.741 119.914 0.075 0.000 2.540 25 V HA 0.780 4.907 4.120 0.011 0.000 0.302 25 V C 0.752 176.699 176.094 -0.245 0.000 1.035 25 V CA -0.623 61.611 62.300 -0.109 0.000 0.873 25 V CB 1.654 33.362 31.823 -0.190 0.000 0.992 25 V HN 0.968 nan 8.190 nan 0.000 0.428 26 G N 2.693 111.173 108.800 -0.533 0.000 2.388 26 G HA2 0.682 4.648 3.960 0.011 0.000 0.330 26 G HA3 0.682 4.648 3.960 0.011 0.000 0.330 26 G C -1.673 172.940 174.900 -0.479 0.000 1.142 26 G CA -0.324 44.296 45.100 -0.800 0.000 0.908 26 G HN 0.489 nan 8.290 nan 0.000 0.473 27 Y N 0.180 120.507 120.300 0.045 0.000 2.499 27 Y HA 0.568 5.126 4.550 0.013 0.000 0.347 27 Y C -0.171 175.735 175.900 0.011 0.000 0.987 27 Y CA -0.931 57.229 58.100 0.099 0.000 1.044 27 Y CB 2.912 41.279 38.460 -0.155 0.000 1.245 27 Y HN 0.358 nan 8.280 nan 0.000 0.461 28 V N 2.649 122.612 119.914 0.081 0.000 2.483 28 V HA 0.259 4.385 4.120 0.011 0.000 0.297 28 V C -0.912 175.207 176.094 0.042 0.000 1.027 28 V CA -1.131 61.124 62.300 -0.075 0.000 0.855 28 V CB 1.476 33.124 31.823 -0.292 0.000 0.995 28 V HN 0.902 nan 8.190 nan 0.000 0.424 29 D N 4.627 125.040 120.400 0.022 0.000 2.689 29 D HA -0.187 4.460 4.640 0.011 0.000 0.237 29 D C 0.821 177.139 176.300 0.031 0.000 1.148 29 D CA 1.173 55.187 54.000 0.023 0.000 0.656 29 D CB -0.835 39.993 40.800 0.048 0.000 1.050 29 D HN 0.848 nan 8.370 nan 0.000 0.426 30 N N -1.935 116.775 118.700 0.017 0.000 2.708 30 N HA -0.243 4.504 4.740 0.011 0.000 0.251 30 N C -0.029 175.574 175.510 0.156 0.000 1.123 30 N CA 1.125 54.159 53.050 -0.027 0.000 0.739 30 N CB -0.417 38.006 38.487 -0.105 0.000 1.113 30 N HN 0.446 nan 8.380 nan 0.000 0.561 31 K N 2.052 122.613 120.400 0.269 0.000 2.307 31 K HA 0.208 4.535 4.320 0.011 0.000 0.263 31 K C -0.295 176.502 176.600 0.329 0.000 0.973 31 K CA -0.267 56.218 56.287 0.330 0.000 0.846 31 K CB 1.070 33.767 32.500 0.328 0.000 1.100 31 K HN 0.191 nan 8.250 nan 0.000 0.438 32 E N 3.992 124.324 120.200 0.219 0.000 2.493 32 E HA -0.094 4.263 4.350 0.011 0.000 0.255 32 E C 0.044 176.648 176.600 0.006 0.000 0.999 32 E CA 0.207 56.514 56.400 -0.154 0.000 0.934 32 E CB 0.183 29.759 29.700 -0.206 0.000 0.940 32 E HN 0.534 nan 8.360 nan 0.000 0.473 33 F N 4.145 123.916 119.950 -0.299 0.000 2.789 33 F HA 0.246 4.779 4.527 0.010 0.000 0.320 33 F C -0.510 175.125 175.800 -0.275 0.000 1.079 33 F CA -0.214 57.583 58.000 -0.338 0.000 1.205 33 F CB 0.217 38.977 39.000 -0.400 0.000 1.046 33 F HN 0.130 nan 8.300 nan 0.000 0.586 34 V N -0.573 118.890 119.914 -0.752 0.000 3.147 34 V HA 0.745 4.871 4.120 0.011 0.000 0.306 34 V C -1.053 174.931 176.094 -0.184 0.000 1.209 34 V CA -1.161 60.876 62.300 -0.438 0.000 1.023 34 V CB 1.918 33.418 31.823 -0.539 0.000 1.059 34 V HN 0.484 nan 8.190 nan 0.000 0.435 35 R N 1.738 122.279 120.500 0.068 0.000 2.594 35 R HA 0.682 5.029 4.340 0.011 0.000 0.265 35 R C -2.647 173.622 176.300 -0.051 0.000 1.070 35 R CA -0.509 55.590 56.100 -0.003 0.000 0.909 35 R CB 2.377 32.608 30.300 -0.116 0.000 1.243 35 R HN 0.933 nan 8.270 nan 0.000 0.455 36 F N 3.020 122.719 119.950 -0.418 0.000 2.556 36 F HA 0.520 5.053 4.527 0.010 0.000 0.314 36 F C -1.506 174.082 175.800 -0.354 0.000 1.106 36 F CA -0.564 57.114 58.000 -0.537 0.000 0.911 36 F CB 2.048 40.416 39.000 -1.054 0.000 1.190 36 F HN 0.487 nan 8.300 nan 0.000 0.448 37 D N 2.693 122.542 120.400 -0.919 0.000 2.763 37 D HA 0.135 4.782 4.640 0.011 0.000 0.235 37 D C 0.335 176.260 176.300 -0.625 0.000 1.334 37 D CA 0.046 53.728 54.000 -0.531 0.000 0.950 37 D CB 2.084 42.691 40.800 -0.323 0.000 1.433 37 D HN 0.571 nan 8.370 nan 0.000 0.580 38 S N 2.369 117.927 115.700 -0.238 0.000 2.500 38 S HA -0.150 4.327 4.470 0.011 0.000 0.239 38 S C 1.004 175.550 174.600 -0.090 0.000 0.989 38 S CA 0.830 58.992 58.200 -0.063 0.000 0.951 38 S CB 0.123 63.462 63.200 0.231 0.000 0.759 38 S HN 0.343 nan 8.310 nan 0.000 0.523 39 D N 2.037 122.367 120.400 -0.116 0.000 2.323 39 D HA 0.370 5.017 4.640 0.011 0.000 0.209 39 D C 0.998 177.229 176.300 -0.114 0.000 0.973 39 D CA 0.660 54.608 54.000 -0.087 0.000 0.874 39 D CB -0.192 40.564 40.800 -0.073 0.000 0.930 39 D HN 0.630 nan 8.370 nan 0.000 0.521 40 A N 0.643 123.355 122.820 -0.181 0.000 2.448 40 A HA 0.023 4.349 4.320 0.011 0.000 0.239 40 A C 1.279 178.787 177.584 -0.127 0.000 1.080 40 A CA -0.041 51.891 52.037 -0.174 0.000 0.779 40 A CB 0.302 19.151 19.000 -0.252 0.000 1.026 40 A HN 0.122 nan 8.150 nan 0.000 0.499 41 E N 0.716 120.856 120.200 -0.100 0.000 2.031 41 E HA -0.159 4.198 4.350 0.011 0.000 0.193 41 E C 0.717 177.279 176.600 -0.064 0.000 0.994 41 E CA 1.319 57.678 56.400 -0.069 0.000 0.800 41 E CB -0.002 29.662 29.700 -0.059 0.000 0.752 41 E HN 0.723 nan 8.360 nan 0.000 0.447 42 N N 1.355 120.008 118.700 -0.078 0.000 2.800 42 N HA 0.159 4.905 4.740 0.011 0.000 0.240 42 N C -2.753 172.698 175.510 -0.100 0.000 1.096 42 N CA -1.839 51.176 53.050 -0.059 0.000 0.877 42 N CB 0.866 39.325 38.487 -0.046 0.000 1.138 42 N HN -0.163 nan 8.380 nan 0.000 0.509 43 P HA 0.100 nan 4.420 nan 0.000 0.270 43 P C -0.936 176.305 177.300 -0.098 0.000 1.242 43 P CA 0.249 63.183 63.100 -0.277 0.000 0.768 43 P CB 0.394 31.944 31.700 -0.250 0.000 0.820 44 R N 1.558 121.950 120.500 -0.180 0.000 2.712 44 R HA 0.384 4.730 4.340 0.011 0.000 0.272 44 R C -1.169 175.269 176.300 0.230 0.000 1.032 44 R CA -1.021 55.210 56.100 0.219 0.000 0.874 44 R CB 0.443 30.859 30.300 0.194 0.000 1.256 44 R HN 0.119 nan 8.270 nan 0.000 0.468 45 Y N 0.991 121.555 120.300 0.440 0.000 2.497 45 Y HA 0.133 4.690 4.550 0.010 0.000 0.334 45 Y C 0.372 176.375 175.900 0.171 0.000 1.199 45 Y CA 0.816 59.140 58.100 0.372 0.000 1.425 45 Y CB 0.867 39.591 38.460 0.439 0.000 1.291 45 Y HN 0.327 nan 8.280 nan 0.000 0.562 46 E N 5.078 125.384 120.200 0.178 0.000 2.317 46 E HA 0.300 4.657 4.350 0.011 0.000 0.270 46 E C -2.751 173.735 176.600 -0.190 0.000 0.885 46 E CA -2.249 54.013 56.400 -0.229 0.000 0.760 46 E CB 1.882 31.459 29.700 -0.205 0.000 1.227 46 E HN 0.293 nan 8.360 nan 0.000 0.434 47 P HA 0.195 nan 4.420 nan 0.000 0.271 47 P C 0.086 177.278 177.300 -0.179 0.000 1.218 47 P CA -0.218 62.787 63.100 -0.158 0.000 0.780 47 P CB 1.103 32.688 31.700 -0.193 0.000 0.901 48 R N 0.694 121.083 120.500 -0.186 0.000 2.531 48 R HA 0.456 4.803 4.340 0.011 0.000 0.316 48 R C 0.149 176.342 176.300 -0.178 0.000 0.955 48 R CA -0.208 55.790 56.100 -0.170 0.000 1.120 48 R CB 0.845 31.049 30.300 -0.161 0.000 1.361 48 R HN 0.539 nan 8.270 nan 0.000 0.534 49 A N 1.150 123.794 122.820 -0.293 0.000 2.422 49 A HA 0.599 4.926 4.320 0.011 0.000 0.302 49 A C -2.223 175.117 177.584 -0.408 0.000 1.041 49 A CA -1.361 50.450 52.037 -0.376 0.000 0.708 49 A CB 1.957 20.546 19.000 -0.685 0.000 1.257 49 A HN -0.193 nan 8.150 nan 0.000 0.414 50 P HA -0.183 nan 4.420 nan 0.000 0.216 50 P C 1.404 178.703 177.300 -0.002 0.000 1.153 50 P CA 1.916 64.981 63.100 -0.058 0.000 0.858 50 P CB -0.098 31.628 31.700 0.044 0.000 0.789 51 W N -2.196 119.149 121.300 0.075 0.000 2.538 51 W HA -0.019 4.647 4.660 0.010 0.000 0.254 51 W C 0.896 177.488 176.519 0.122 0.000 1.249 51 W CA 0.561 57.958 57.345 0.086 0.000 1.253 51 W CB -1.581 27.923 29.460 0.073 0.000 1.130 51 W HN -0.029 nan 8.180 nan 0.000 0.618 52 M N 1.236 120.729 119.600 -0.178 0.000 2.558 52 M HA -0.019 4.468 4.480 0.011 0.000 0.255 52 M C 1.214 177.644 176.300 0.216 0.000 1.113 52 M CA 0.924 56.217 55.300 -0.013 0.000 1.097 52 M CB -0.875 31.653 32.600 -0.119 0.000 1.426 52 M HN 0.056 nan 8.290 nan 0.000 0.488 53 E N 0.137 120.425 120.200 0.146 0.000 2.472 53 E HA -0.153 4.203 4.350 0.011 0.000 0.200 53 E C 1.740 178.462 176.600 0.202 0.000 1.046 53 E CA 0.580 57.082 56.400 0.170 0.000 0.871 53 E CB -0.006 29.740 29.700 0.078 0.000 0.806 53 E HN 0.553 nan 8.360 nan 0.000 0.533 54 Q N 0.354 120.274 119.800 0.200 0.000 2.297 54 Q HA -0.055 4.291 4.340 0.011 0.000 0.204 54 Q C 0.111 176.204 176.000 0.156 0.000 0.962 54 Q CA 0.530 56.437 55.803 0.174 0.000 0.879 54 Q CB 0.271 29.120 28.738 0.186 0.000 0.947 54 Q HN 0.198 nan 8.270 nan 0.000 0.462 55 E N 0.761 121.048 120.200 0.145 0.000 2.373 55 E HA 0.184 4.540 4.350 0.011 0.000 0.267 55 E C 0.094 176.816 176.600 0.203 0.000 1.032 55 E CA 0.051 56.458 56.400 0.012 0.000 0.889 55 E CB 0.886 30.264 29.700 -0.537 0.000 0.984 55 E HN 0.184 nan 8.360 nan 0.000 0.425 56 G N 2.476 111.373 108.800 0.162 0.000 2.580 56 G HA2 0.212 4.179 3.960 0.011 0.000 0.278 56 G HA3 0.212 4.179 3.960 0.011 0.000 0.278 56 G C -1.502 173.591 174.900 0.323 0.000 1.212 56 G CA -1.052 44.191 45.100 0.238 0.000 0.939 56 G HN 0.275 nan 8.290 nan 0.000 0.513 57 P HA -0.166 nan 4.420 nan 0.000 0.217 57 P C 1.275 178.734 177.300 0.265 0.000 1.151 57 P CA 1.275 64.581 63.100 0.344 0.000 0.849 57 P CB 0.255 32.088 31.700 0.222 0.000 0.787 58 E N -1.757 118.556 120.200 0.188 0.000 2.268 58 E HA -0.202 4.154 4.350 0.011 0.000 0.195 58 E C 1.951 178.607 176.600 0.095 0.000 0.995 58 E CA 0.421 56.901 56.400 0.133 0.000 0.836 58 E CB -0.337 29.433 29.700 0.116 0.000 0.763 58 E HN 0.232 nan 8.360 nan 0.000 0.491 59 Y N -0.595 119.671 120.300 -0.057 0.000 2.153 59 Y HA -0.206 4.350 4.550 0.011 0.000 0.289 59 Y C 1.566 177.287 175.900 -0.298 0.000 1.127 59 Y CA 1.889 59.841 58.100 -0.248 0.000 1.131 59 Y CB -0.561 37.638 38.460 -0.435 0.000 0.995 59 Y HN 0.066 nan 8.280 nan 0.000 0.505 60 W N 0.709 122.126 121.300 0.195 0.000 2.342 60 W HA -0.155 4.512 4.660 0.010 0.000 0.297 60 W C 2.438 178.979 176.519 0.036 0.000 1.213 60 W CA 1.361 58.770 57.345 0.108 0.000 1.251 60 W CB -0.475 29.096 29.460 0.185 0.000 1.136 60 W HN 0.161 nan 8.180 nan 0.000 0.526 61 E N 1.037 121.369 120.200 0.221 0.000 2.072 61 E HA -0.215 4.142 4.350 0.011 0.000 0.191 61 E C 2.185 178.812 176.600 0.044 0.000 0.985 61 E CA 1.579 58.065 56.400 0.142 0.000 0.801 61 E CB -0.291 29.482 29.700 0.121 0.000 0.750 61 E HN 0.176 nan 8.360 nan 0.000 0.452 62 R N 0.065 120.534 120.500 -0.051 0.000 2.075 62 R HA -0.120 4.227 4.340 0.011 0.000 0.232 62 R C 1.940 178.130 176.300 -0.184 0.000 1.126 62 R CA 1.485 57.514 56.100 -0.118 0.000 0.963 62 R CB -0.101 30.102 30.300 -0.161 0.000 0.858 62 R HN 0.108 nan 8.270 nan 0.000 0.435 63 E N 0.034 120.040 120.200 -0.324 0.000 2.051 63 E HA -0.130 4.227 4.350 0.011 0.000 0.192 63 E C 1.988 178.643 176.600 0.091 0.000 0.991 63 E CA 1.751 57.938 56.400 -0.354 0.000 0.799 63 E CB -0.443 28.788 29.700 -0.781 0.000 0.748 63 E HN 0.361 nan 8.360 nan 0.000 0.449 64 T N 2.012 116.702 114.554 0.226 0.000 2.720 64 T HA -0.150 4.207 4.350 0.011 0.000 0.268 64 T C 1.773 176.525 174.700 0.087 0.000 1.037 64 T CA 1.131 63.402 62.100 0.286 0.000 1.144 64 T CB -0.051 69.002 68.868 0.308 0.000 0.864 64 T HN 0.084 nan 8.240 nan 0.000 0.444 65 Q N 0.888 120.713 119.800 0.043 0.000 2.167 65 Q HA 0.019 4.366 4.340 0.011 0.000 0.202 65 Q C 2.265 178.233 176.000 -0.052 0.000 0.970 65 Q CA 1.188 56.991 55.803 -0.001 0.000 0.855 65 Q CB -0.236 28.502 28.738 -0.000 0.000 0.911 65 Q HN 0.495 nan 8.270 nan 0.000 0.438 66 K N 0.443 120.802 120.400 -0.069 0.000 2.097 66 K HA -0.053 4.273 4.320 0.011 0.000 0.205 66 K C 2.049 178.572 176.600 -0.128 0.000 1.050 66 K CA 1.113 57.341 56.287 -0.097 0.000 0.938 66 K CB -0.115 32.307 32.500 -0.130 0.000 0.718 66 K HN 0.147 nan 8.250 nan 0.000 0.442 67 A N 1.263 123.983 122.820 -0.167 0.000 1.930 67 A HA -0.184 4.143 4.320 0.011 0.000 0.217 67 A C 1.899 179.174 177.584 -0.514 0.000 1.175 67 A CA 1.567 53.329 52.037 -0.458 0.000 0.627 67 A CB -0.243 18.028 19.000 -1.215 0.000 0.815 67 A HN 0.057 nan 8.150 nan 0.000 0.443 68 K N -0.171 120.046 120.400 -0.305 0.000 2.057 68 K HA -0.049 4.277 4.320 0.011 0.000 0.207 68 K C 2.007 178.532 176.600 -0.124 0.000 1.049 68 K CA 1.377 57.580 56.287 -0.141 0.000 0.931 68 K CB -0.841 31.644 32.500 -0.025 0.000 0.714 68 K HN 0.427 nan 8.250 nan 0.000 0.440 69 G N 0.214 108.949 108.800 -0.109 0.000 2.421 69 G HA2 -0.254 3.713 3.960 0.011 0.000 0.216 69 G HA3 -0.254 3.713 3.960 0.011 0.000 0.216 69 G C 1.349 176.220 174.900 -0.048 0.000 1.171 69 G CA 0.386 45.452 45.100 -0.056 0.000 0.775 69 G HN 0.201 nan 8.290 nan 0.000 0.543 70 Q N 0.237 119.945 119.800 -0.154 0.000 2.096 70 Q HA -0.128 4.219 4.340 0.011 0.000 0.204 70 Q C 2.342 178.207 176.000 -0.225 0.000 0.982 70 Q CA 1.566 57.283 55.803 -0.142 0.000 0.850 70 Q CB -0.476 28.094 28.738 -0.280 0.000 0.901 70 Q HN 0.780 nan 8.270 nan 0.000 0.422 71 E N 0.071 119.914 120.200 -0.595 0.000 2.118 71 E HA -0.213 4.144 4.350 0.011 0.000 0.195 71 E C 1.813 178.412 176.600 -0.002 0.000 0.992 71 E CA 0.977 57.145 56.400 -0.387 0.000 0.804 71 E CB 0.281 29.876 29.700 -0.175 0.000 0.741 71 E HN 0.255 nan 8.360 nan 0.000 0.458 72 Q N -0.542 119.270 119.800 0.020 0.000 2.083 72 Q HA -0.151 4.196 4.340 0.011 0.000 0.198 72 Q C 1.762 177.823 176.000 0.102 0.000 0.969 72 Q CA 1.195 57.033 55.803 0.058 0.000 0.838 72 Q CB -0.640 28.119 28.738 0.034 0.000 0.900 72 Q HN 0.486 nan 8.270 nan 0.000 0.436 73 W N 0.774 122.050 121.300 -0.040 0.000 2.335 73 W HA -0.231 4.434 4.660 0.008 0.000 0.311 73 W C 1.715 178.177 176.519 -0.094 0.000 1.213 73 W CA 1.467 58.769 57.345 -0.071 0.000 1.274 73 W CB -0.408 29.003 29.460 -0.081 0.000 1.148 73 W HN 0.039 nan 8.180 nan 0.000 0.498 74 F N 0.535 120.704 119.950 0.365 0.000 2.171 74 F HA -0.167 4.366 4.527 0.008 0.000 0.300 74 F C 2.545 178.350 175.800 0.008 0.000 1.090 74 F CA 2.058 60.205 58.000 0.245 0.000 1.293 74 F CB -0.826 38.375 39.000 0.335 0.000 1.013 74 F HN -0.206 nan 8.300 nan 0.000 0.486 75 R N -0.360 120.229 120.500 0.149 0.000 2.081 75 R HA -0.122 4.225 4.340 0.011 0.000 0.235 75 R C 2.189 178.437 176.300 -0.088 0.000 1.131 75 R CA 1.508 57.635 56.100 0.045 0.000 0.960 75 R CB -0.889 29.433 30.300 0.038 0.000 0.856 75 R HN 0.172 nan 8.270 nan 0.000 0.436 76 V N 0.539 120.347 119.914 -0.176 0.000 2.295 76 V HA -0.231 3.895 4.120 0.011 0.000 0.246 76 V C 2.177 178.024 176.094 -0.411 0.000 1.049 76 V CA 1.959 64.092 62.300 -0.278 0.000 1.024 76 V CB -0.315 31.317 31.823 -0.318 0.000 0.648 76 V HN 0.301 nan 8.190 nan 0.000 0.447 77 S N -0.125 115.218 115.700 -0.596 0.000 2.382 77 S HA -0.099 4.378 4.470 0.011 0.000 0.228 77 S C 1.899 176.195 174.600 -0.506 0.000 1.027 77 S CA 1.353 59.127 58.200 -0.710 0.000 0.991 77 S CB -0.323 62.214 63.200 -1.105 0.000 0.823 77 S HN 0.437 nan 8.310 nan 0.000 0.469 78 L N 0.811 121.858 121.223 -0.293 0.000 2.056 78 L HA -0.066 4.281 4.340 0.011 0.000 0.207 78 L C 2.749 179.469 176.870 -0.250 0.000 1.078 78 L CA 1.212 55.939 54.840 -0.188 0.000 0.749 78 L CB -0.332 41.738 42.059 0.018 0.000 0.901 78 L HN 0.230 nan 8.230 nan 0.000 0.433 79 R N 0.032 120.395 120.500 -0.229 0.000 2.075 79 R HA -0.153 4.194 4.340 0.011 0.000 0.232 79 R C 2.120 178.220 176.300 -0.334 0.000 1.126 79 R CA 1.490 57.459 56.100 -0.219 0.000 0.963 79 R CB -0.040 30.159 30.300 -0.168 0.000 0.858 79 R HN 0.361 nan 8.270 nan 0.000 0.435 80 N N 0.756 119.182 118.700 -0.457 0.000 2.069 80 N HA -0.172 4.575 4.740 0.011 0.000 0.191 80 N C 1.771 176.689 175.510 -0.987 0.000 1.031 80 N CA 1.223 53.862 53.050 -0.684 0.000 0.852 80 N CB -0.292 37.748 38.487 -0.745 0.000 1.018 80 N HN 0.236 nan 8.380 nan 0.000 0.423 81 L N 0.510 121.220 121.223 -0.855 0.000 2.131 81 L HA -0.097 4.250 4.340 0.011 0.000 0.210 81 L C 2.145 178.813 176.870 -0.337 0.000 1.092 81 L CA 0.594 54.999 54.840 -0.724 0.000 0.759 81 L CB -0.381 41.130 42.059 -0.913 0.000 0.903 81 L HN 0.172 nan 8.230 nan 0.000 0.435 82 L N -0.520 120.521 121.223 -0.304 0.000 2.079 82 L HA -0.192 4.155 4.340 0.011 0.000 0.210 82 L C 2.597 179.414 176.870 -0.088 0.000 1.081 82 L CA 1.519 56.263 54.840 -0.160 0.000 0.752 82 L CB -1.042 40.920 42.059 -0.162 0.000 0.896 82 L HN 0.345 nan 8.230 nan 0.000 0.433 83 G N -1.349 107.348 108.800 -0.172 0.000 2.394 83 G HA2 -0.250 3.716 3.960 0.011 0.000 0.215 83 G HA3 -0.250 3.716 3.960 0.011 0.000 0.215 83 G C 1.280 176.187 174.900 0.013 0.000 1.165 83 G CA 0.249 45.296 45.100 -0.090 0.000 0.784 83 G HN 0.203 nan 8.290 nan 0.000 0.535 84 Y N -0.114 120.088 120.300 -0.163 0.000 2.224 84 Y HA -0.028 4.527 4.550 0.009 0.000 0.289 84 Y C 2.086 177.801 175.900 -0.308 0.000 1.146 84 Y CA 0.026 57.961 58.100 -0.275 0.000 1.182 84 Y CB -0.841 37.367 38.460 -0.421 0.000 0.983 84 Y HN 0.300 nan 8.280 nan 0.000 0.524 85 Y N -0.016 120.352 120.300 0.113 0.000 2.457 85 Y HA 0.135 4.692 4.550 0.012 0.000 0.263 85 Y C 0.418 176.354 175.900 0.060 0.000 1.164 85 Y CA -0.481 57.678 58.100 0.099 0.000 1.274 85 Y CB -0.434 38.113 38.460 0.145 0.000 1.097 85 Y HN 0.082 nan 8.280 nan 0.000 0.523 86 N N 1.664 120.445 118.700 0.135 0.000 2.738 86 N HA -0.227 4.519 4.740 0.011 0.000 0.249 86 N C -0.824 174.742 175.510 0.093 0.000 1.047 86 N CA 0.752 53.854 53.050 0.087 0.000 0.707 86 N CB -1.248 37.284 38.487 0.075 0.000 0.937 86 N HN 0.537 nan 8.380 nan 0.000 0.545 87 Q N -0.183 119.667 119.800 0.084 0.000 2.274 87 Q HA 0.513 4.859 4.340 0.011 0.000 0.260 87 Q C 0.082 176.110 176.000 0.048 0.000 0.974 87 Q CA -0.531 55.317 55.803 0.074 0.000 0.876 87 Q CB 1.473 30.241 28.738 0.049 0.000 1.297 87 Q HN 0.162 nan 8.270 nan 0.000 0.446 88 S N 0.556 116.296 115.700 0.066 0.000 2.652 88 S HA 0.578 5.054 4.470 0.011 0.000 0.267 88 S C -0.061 174.583 174.600 0.073 0.000 1.201 88 S CA -0.734 57.498 58.200 0.053 0.000 0.996 88 S CB 0.777 64.006 63.200 0.049 0.000 1.054 88 S HN 0.732 nan 8.310 nan 0.000 0.561 89 A N -0.303 122.551 122.820 0.057 0.000 2.240 89 A HA 0.651 4.977 4.320 0.011 0.000 0.292 89 A C 1.230 178.860 177.584 0.077 0.000 1.121 89 A CA -0.070 52.009 52.037 0.069 0.000 0.851 89 A CB -0.937 18.087 19.000 0.039 0.000 1.167 89 A HN 1.910 nan 8.150 nan 0.000 0.503 90 G N -1.874 106.969 108.800 0.071 0.000 2.160 90 G HA2 0.181 4.148 3.960 0.011 0.000 0.244 90 G HA3 0.181 4.148 3.960 0.011 0.000 0.244 90 G C 0.614 175.532 174.900 0.030 0.000 1.022 90 G CA 0.769 45.895 45.100 0.043 0.000 0.741 90 G HN 1.851 nan 8.290 nan 0.000 0.508 91 G N -1.324 107.506 108.800 0.050 0.000 3.013 91 G HA2 0.738 4.704 3.960 0.011 0.000 0.278 91 G HA3 0.738 4.704 3.960 0.011 0.000 0.278 91 G C -0.466 174.264 174.900 -0.284 0.000 1.353 91 G CA 0.183 45.227 45.100 -0.095 0.000 1.043 91 G HN 0.800 nan 8.290 nan 0.000 0.523 92 S N 0.054 115.434 115.700 -0.534 0.000 2.454 92 S HA 0.634 5.111 4.470 0.011 0.000 0.306 92 S C -1.036 173.111 174.600 -0.755 0.000 1.100 92 S CA -0.592 57.352 58.200 -0.427 0.000 1.087 92 S CB 0.902 63.967 63.200 -0.225 0.000 1.019 92 S HN 0.521 nan 8.310 nan 0.000 0.480 93 H N 0.898 119.964 119.070 -0.007 0.000 2.895 93 H HA 0.521 5.082 4.556 0.009 0.000 0.373 93 H C -0.822 174.513 175.328 0.012 0.000 1.174 93 H CA -0.608 55.418 56.048 -0.038 0.000 1.144 93 H CB 1.999 31.811 29.762 0.084 0.000 1.793 93 H HN 0.444 nan 8.280 nan 0.000 0.551 94 T N 2.613 117.206 114.554 0.065 0.000 2.848 94 T HA 0.340 4.696 4.350 0.011 0.000 0.285 94 T C -0.542 174.305 174.700 0.244 0.000 0.995 94 T CA -0.648 61.522 62.100 0.116 0.000 0.970 94 T CB 1.522 70.410 68.868 0.034 0.000 0.976 94 T HN 0.163 nan 8.240 nan 0.000 0.441 95 L N 3.369 124.802 121.223 0.351 0.000 2.356 95 L HA 0.596 4.942 4.340 0.011 0.000 0.277 95 L C -0.725 176.419 176.870 0.456 0.000 0.996 95 L CA -0.167 54.960 54.840 0.478 0.000 0.822 95 L CB 1.699 44.096 42.059 0.563 0.000 1.256 95 L HN 0.669 nan 8.230 nan 0.000 0.413 96 Q N 3.145 123.196 119.800 0.418 0.000 2.433 96 Q HA 0.664 5.010 4.340 0.011 0.000 0.279 96 Q C -1.581 174.599 176.000 0.299 0.000 1.105 96 Q CA -0.746 55.236 55.803 0.298 0.000 0.815 96 Q CB 2.838 31.654 28.738 0.130 0.000 1.403 96 Q HN 0.625 nan 8.270 nan 0.000 0.435 97 Q N 1.453 121.329 119.800 0.126 0.000 2.340 97 Q HA 0.565 4.911 4.340 0.011 0.000 0.276 97 Q C -1.875 174.023 176.000 -0.169 0.000 1.048 97 Q CA -0.409 55.307 55.803 -0.144 0.000 0.832 97 Q CB 1.985 30.620 28.738 -0.172 0.000 1.373 97 Q HN 0.640 nan 8.270 nan 0.000 0.409 98 M N 2.054 121.503 119.600 -0.252 0.000 2.326 98 M HA 0.548 5.035 4.480 0.011 0.000 0.306 98 M C -1.265 175.031 176.300 -0.008 0.000 1.054 98 M CA -0.580 54.607 55.300 -0.188 0.000 0.922 98 M CB 2.490 34.825 32.600 -0.442 0.000 1.632 98 M HN 0.557 nan 8.290 nan 0.000 0.436 99 S N 0.876 116.689 115.700 0.188 0.000 2.564 99 S HA 1.008 5.485 4.470 0.011 0.000 0.274 99 S C -0.406 174.443 174.600 0.414 0.000 1.124 99 S CA -0.757 57.590 58.200 0.245 0.000 0.869 99 S CB 2.477 65.780 63.200 0.172 0.000 1.105 99 S HN 1.072 nan 8.310 nan 0.000 0.472 100 G N -0.059 109.016 108.800 0.459 0.000 2.341 100 G HA2 0.442 4.408 3.960 0.011 0.000 0.293 100 G HA3 0.442 4.408 3.960 0.011 0.000 0.293 100 G C -1.170 173.993 174.900 0.438 0.000 1.298 100 G CA -0.124 45.261 45.100 0.475 0.000 0.868 100 G HN 1.456 nan 8.290 nan 0.000 0.540 101 c N -0.957 117.848 118.600 0.342 0.000 2.889 101 c HA 0.915 5.491 4.570 0.011 0.000 0.307 101 c C -1.153 173.080 174.090 0.237 0.000 1.251 101 c CA -1.209 55.282 56.329 0.271 0.000 1.593 101 c CB 1.778 44.375 42.510 0.145 0.000 2.104 101 c HN 0.707 nan 8.230 nan 0.000 0.476 102 D N 1.269 121.800 120.400 0.217 0.000 2.375 102 D HA 0.672 5.319 4.640 0.011 0.000 0.247 102 D C -0.646 175.687 176.300 0.055 0.000 1.061 102 D CA -0.056 54.031 54.000 0.146 0.000 0.834 102 D CB 1.720 42.652 40.800 0.221 0.000 1.247 102 D HN 0.590 nan 8.370 nan 0.000 0.489 103 L N 1.369 122.579 121.223 -0.021 0.000 2.325 103 L HA 0.655 5.001 4.340 0.011 0.000 0.278 103 L C 1.275 178.107 176.870 -0.063 0.000 1.023 103 L CA -0.814 53.995 54.840 -0.052 0.000 0.811 103 L CB 1.772 43.723 42.059 -0.181 0.000 1.249 103 L HN 0.340 nan 8.230 nan 0.000 0.431 104 G N 0.385 109.188 108.800 0.006 0.000 2.510 104 G HA2 0.203 4.170 3.960 0.011 0.000 0.280 104 G HA3 0.203 4.170 3.960 0.011 0.000 0.280 104 G C 0.732 175.677 174.900 0.076 0.000 1.386 104 G CA -0.295 44.819 45.100 0.023 0.000 1.047 104 G HN 0.625 nan 8.290 nan 0.000 0.527 105 S N 0.318 116.079 115.700 0.103 0.000 2.419 105 S HA -0.124 4.353 4.470 0.011 0.000 0.233 105 S C 1.760 176.556 174.600 0.326 0.000 1.016 105 S CA 1.679 59.992 58.200 0.188 0.000 0.974 105 S CB -0.213 63.049 63.200 0.103 0.000 0.786 105 S HN 0.756 nan 8.310 nan 0.000 0.492 106 D N -1.248 119.300 120.400 0.246 0.000 2.349 106 D HA -0.062 4.584 4.640 0.011 0.000 0.224 106 D C -0.171 176.363 176.300 0.390 0.000 1.029 106 D CA -0.135 54.000 54.000 0.226 0.000 0.879 106 D CB -0.554 40.324 40.800 0.129 0.000 0.906 106 D HN 0.396 nan 8.370 nan 0.000 0.528 107 W N 0.570 121.911 121.300 0.068 0.000 3.834 107 W HA -0.242 4.426 4.660 0.013 0.000 0.320 107 W C -0.052 176.568 176.519 0.169 0.000 1.201 107 W CA -0.323 57.083 57.345 0.101 0.000 0.701 107 W CB -2.380 27.149 29.460 0.116 0.000 2.264 107 W HN 0.045 nan 8.180 nan 0.000 1.413 108 R N 0.199 120.862 120.500 0.272 0.000 2.573 108 R HA 0.575 4.922 4.340 0.011 0.000 0.272 108 R C 0.198 176.567 176.300 0.116 0.000 1.009 108 R CA -1.507 54.700 56.100 0.177 0.000 1.059 108 R CB 0.786 31.155 30.300 0.115 0.000 1.112 108 R HN -0.076 nan 8.270 nan 0.000 0.517 109 L N 2.328 123.602 121.223 0.084 0.000 2.559 109 L HA -0.051 4.296 4.340 0.011 0.000 0.274 109 L C 0.416 177.306 176.870 0.033 0.000 1.205 109 L CA 0.595 55.466 54.840 0.052 0.000 0.907 109 L CB 0.483 42.561 42.059 0.031 0.000 1.153 109 L HN 0.643 nan 8.230 nan 0.000 0.490 110 L N 4.637 125.875 121.223 0.026 0.000 2.500 110 L HA 0.429 4.776 4.340 0.011 0.000 0.219 110 L C 0.484 177.342 176.870 -0.021 0.000 1.057 110 L CA 0.529 55.377 54.840 0.012 0.000 0.854 110 L CB -0.078 41.994 42.059 0.021 0.000 1.078 110 L HN 0.818 nan 8.230 nan 0.000 0.480 111 R N -1.180 119.300 120.500 -0.033 0.000 2.633 111 R HA 0.505 4.852 4.340 0.011 0.000 0.255 111 R C -1.134 175.047 176.300 -0.199 0.000 1.106 111 R CA -0.104 55.898 56.100 -0.164 0.000 0.959 111 R CB 0.888 31.030 30.300 -0.263 0.000 1.259 111 R HN 0.122 nan 8.270 nan 0.000 0.453 112 G N 2.327 110.971 108.800 -0.260 0.000 2.389 112 G HA2 0.585 4.552 3.960 0.011 0.000 0.328 112 G HA3 0.585 4.552 3.960 0.011 0.000 0.328 112 G C -1.640 173.078 174.900 -0.304 0.000 1.133 112 G CA -0.262 44.762 45.100 -0.126 0.000 0.891 112 G HN 0.384 nan 8.290 nan 0.000 0.485 113 Y N -0.159 120.197 120.300 0.093 0.000 2.442 113 Y HA 0.634 5.190 4.550 0.009 0.000 0.344 113 Y C -0.277 175.665 175.900 0.070 0.000 0.976 113 Y CA -0.846 57.300 58.100 0.077 0.000 1.040 113 Y CB 2.924 41.440 38.460 0.092 0.000 1.228 113 Y HN 0.473 nan 8.280 nan 0.000 0.451 114 L N 4.847 126.174 121.223 0.174 0.000 2.666 114 L HA 0.373 4.720 4.340 0.011 0.000 0.258 114 L C -1.562 175.378 176.870 0.117 0.000 0.991 114 L CA -0.134 54.740 54.840 0.057 0.000 0.916 114 L CB 0.855 42.884 42.059 -0.050 0.000 1.199 114 L HN 0.758 nan 8.230 nan 0.000 0.439 115 Q N 2.439 122.238 119.800 -0.001 0.000 2.421 115 Q HA 0.681 5.027 4.340 0.011 0.000 0.280 115 Q C -1.619 174.313 176.000 -0.113 0.000 1.085 115 Q CA -0.832 55.026 55.803 0.092 0.000 0.807 115 Q CB 2.650 31.468 28.738 0.133 0.000 1.405 115 Q HN 0.332 nan 8.270 nan 0.000 0.419 116 F N 0.107 120.203 119.950 0.242 0.000 2.561 116 F HA 0.864 5.395 4.527 0.007 0.000 0.321 116 F C -0.369 175.593 175.800 0.271 0.000 1.065 116 F CA -0.756 57.401 58.000 0.262 0.000 0.934 116 F CB 2.546 41.731 39.000 0.308 0.000 1.215 116 F HN 0.814 nan 8.300 nan 0.000 0.471 117 A N 1.452 124.541 122.820 0.447 0.000 2.475 117 A HA 0.730 5.056 4.320 0.011 0.000 0.301 117 A C -2.454 175.358 177.584 0.381 0.000 1.059 117 A CA -0.611 51.641 52.037 0.359 0.000 0.710 117 A CB 1.372 20.494 19.000 0.204 0.000 1.288 117 A HN 0.665 nan 8.150 nan 0.000 0.408 118 Y N 1.216 121.618 120.300 0.170 0.000 2.391 118 Y HA 0.464 5.022 4.550 0.013 0.000 0.341 118 Y C 0.297 176.215 175.900 0.031 0.000 0.965 118 Y CA -0.881 57.256 58.100 0.060 0.000 1.067 118 Y CB 1.296 39.739 38.460 -0.029 0.000 1.199 118 Y HN 0.911 nan 8.280 nan 0.000 0.450 119 E N 3.551 123.491 120.200 -0.433 0.000 2.586 119 E HA -0.246 4.111 4.350 0.011 0.000 0.259 119 E C 1.044 177.566 176.600 -0.131 0.000 1.107 119 E CA 1.332 57.515 56.400 -0.362 0.000 0.754 119 E CB -1.733 27.669 29.700 -0.496 0.000 1.335 119 E HN 1.375 nan 8.360 nan 0.000 0.411 120 G N -0.210 108.570 108.800 -0.032 0.000 2.143 120 G HA2 -0.361 3.606 3.960 0.011 0.000 0.249 120 G HA3 -0.361 3.606 3.960 0.011 0.000 0.249 120 G C 0.187 175.109 174.900 0.037 0.000 0.981 120 G CA 0.612 45.717 45.100 0.009 0.000 0.665 120 G HN 0.343 nan 8.290 nan 0.000 0.528 121 R N 0.124 120.666 120.500 0.070 0.000 2.750 121 R HA 0.447 4.793 4.340 0.011 0.000 0.281 121 R C -1.044 175.362 176.300 0.177 0.000 0.972 121 R CA -1.163 54.998 56.100 0.101 0.000 0.912 121 R CB 1.162 31.514 30.300 0.086 0.000 1.187 121 R HN 0.070 nan 8.270 nan 0.000 0.464 122 D N 1.429 121.925 120.400 0.160 0.000 2.525 122 D HA -0.110 4.536 4.640 0.011 0.000 0.235 122 D C -0.065 176.397 176.300 0.269 0.000 1.137 122 D CA 0.859 54.977 54.000 0.197 0.000 0.868 122 D CB 0.515 41.398 40.800 0.139 0.000 1.180 122 D HN 0.486 nan 8.370 nan 0.000 0.465 123 Y N 2.611 123.030 120.300 0.199 0.000 2.891 123 Y HA 0.400 4.954 4.550 0.007 0.000 0.228 123 Y C 0.132 176.116 175.900 0.139 0.000 1.000 123 Y CA 0.027 58.242 58.100 0.191 0.000 1.491 123 Y CB 0.539 39.135 38.460 0.226 0.000 1.394 123 Y HN 0.413 nan 8.280 nan 0.000 0.477 124 I N 0.756 121.472 120.570 0.243 0.000 2.894 124 I HA 0.680 4.857 4.170 0.011 0.000 0.302 124 I C -1.756 174.619 176.117 0.431 0.000 1.188 124 I CA -1.079 60.319 61.300 0.163 0.000 1.014 124 I CB 2.129 40.078 38.000 -0.086 0.000 1.242 124 I HN 0.262 nan 8.210 nan 0.000 0.430 125 A N 5.830 128.927 122.820 0.461 0.000 2.520 125 A HA 0.639 4.966 4.320 0.011 0.000 0.298 125 A C -1.865 176.010 177.584 0.484 0.000 1.051 125 A CA -0.505 51.812 52.037 0.467 0.000 0.690 125 A CB 1.684 20.845 19.000 0.268 0.000 1.281 125 A HN 0.599 nan 8.150 nan 0.000 0.402 126 L N 2.080 123.464 121.223 0.268 0.000 2.331 126 L HA 0.359 4.706 4.340 0.011 0.000 0.278 126 L C -0.056 176.729 176.870 -0.142 0.000 1.106 126 L CA -0.165 54.513 54.840 -0.271 0.000 0.824 126 L CB 0.245 42.045 42.059 -0.432 0.000 1.142 126 L HN 0.697 nan 8.230 nan 0.000 0.443 127 N N 3.141 121.726 118.700 -0.191 0.000 2.399 127 N HA -0.016 4.731 4.740 0.011 0.000 0.250 127 N C 0.732 176.159 175.510 -0.138 0.000 1.272 127 N CA -0.087 52.897 53.050 -0.110 0.000 0.928 127 N CB 0.526 38.963 38.487 -0.084 0.000 1.158 127 N HN 0.733 nan 8.380 nan 0.000 0.463 128 E N 0.361 120.493 120.200 -0.113 0.000 2.233 128 E HA -0.256 4.101 4.350 0.011 0.000 0.199 128 E C 0.266 176.796 176.600 -0.116 0.000 1.004 128 E CA 1.522 57.842 56.400 -0.134 0.000 0.819 128 E CB 0.056 29.691 29.700 -0.109 0.000 0.738 128 E HN 0.581 nan 8.360 nan 0.000 0.478 129 D N 0.054 120.394 120.400 -0.101 0.000 2.371 129 D HA -0.169 4.477 4.640 0.011 0.000 0.221 129 D C 1.040 177.281 176.300 -0.100 0.000 0.986 129 D CA 0.447 54.396 54.000 -0.085 0.000 0.899 129 D CB -0.365 40.394 40.800 -0.068 0.000 0.902 129 D HN 0.391 nan 8.370 nan 0.000 0.530 130 L N -1.629 119.510 121.223 -0.141 0.000 4.001 130 L HA -0.316 4.031 4.340 0.011 0.000 0.413 130 L C 0.977 177.755 176.870 -0.154 0.000 1.185 130 L CA 0.891 55.643 54.840 -0.147 0.000 0.963 130 L CB -1.609 40.404 42.059 -0.076 0.000 1.976 130 L HN 0.220 nan 8.230 nan 0.000 0.939 131 K N -1.259 119.027 120.400 -0.189 0.000 2.550 131 K HA 0.167 4.494 4.320 0.011 0.000 0.205 131 K C 0.835 177.313 176.600 -0.203 0.000 1.429 131 K CA 0.946 57.149 56.287 -0.140 0.000 0.997 131 K CB 1.019 33.482 32.500 -0.062 0.000 1.328 131 K HN 0.450 nan 8.250 nan 0.000 0.546 132 T N -1.572 112.825 114.554 -0.261 0.000 2.942 132 T HA 0.563 4.920 4.350 0.011 0.000 0.289 132 T C -1.083 173.399 174.700 -0.365 0.000 1.044 132 T CA -0.831 61.144 62.100 -0.208 0.000 1.023 132 T CB 1.261 70.106 68.868 -0.037 0.000 1.123 132 T HN 0.078 nan 8.240 nan 0.000 0.512 133 W N 0.047 121.411 121.300 0.106 0.000 2.706 133 W HA 0.594 5.258 4.660 0.008 0.000 0.346 133 W C -0.320 176.232 176.519 0.055 0.000 1.071 133 W CA -0.757 56.653 57.345 0.108 0.000 1.206 133 W CB 1.899 31.442 29.460 0.139 0.000 1.413 133 W HN 0.579 nan 8.180 nan 0.000 0.542 134 T N 2.426 117.163 114.554 0.306 0.000 2.791 134 T HA 0.622 4.979 4.350 0.011 0.000 0.288 134 T C -0.367 174.412 174.700 0.131 0.000 0.999 134 T CA -0.446 61.754 62.100 0.166 0.000 0.952 134 T CB 0.660 69.599 68.868 0.118 0.000 0.938 134 T HN 0.486 nan 8.240 nan 0.000 0.444 135 A N 2.196 125.038 122.820 0.036 0.000 2.290 135 A HA 0.748 5.074 4.320 0.011 0.000 0.310 135 A C 1.261 178.798 177.584 -0.078 0.000 1.202 135 A CA -0.604 51.376 52.037 -0.095 0.000 0.837 135 A CB 0.572 19.468 19.000 -0.172 0.000 1.139 135 A HN 0.942 nan 8.150 nan 0.000 0.509 136 A N 2.059 124.821 122.820 -0.097 0.000 2.123 136 A HA 0.350 4.677 4.320 0.011 0.000 0.214 136 A C 0.604 178.175 177.584 -0.021 0.000 1.152 136 A CA 1.533 53.555 52.037 -0.025 0.000 0.728 136 A CB -0.319 18.701 19.000 0.035 0.000 0.814 136 A HN 0.936 nan 8.150 nan 0.000 0.464 137 D N -4.295 116.062 120.400 -0.072 0.000 2.825 137 D HA 0.284 4.931 4.640 0.011 0.000 0.327 137 D C 0.581 176.815 176.300 -0.111 0.000 1.277 137 D CA -0.667 53.313 54.000 -0.033 0.000 0.950 137 D CB -0.204 40.642 40.800 0.077 0.000 1.438 137 D HN -0.189 nan 8.370 nan 0.000 0.526 138 M N 0.053 119.597 119.600 -0.093 0.000 2.117 138 M HA 0.030 4.516 4.480 0.011 0.000 0.262 138 M C 2.080 178.219 176.300 -0.268 0.000 1.065 138 M CA 2.014 57.221 55.300 -0.154 0.000 1.114 138 M CB -1.554 30.978 32.600 -0.113 0.000 1.361 138 M HN 0.689 nan 8.290 nan 0.000 0.408 139 A N 0.369 122.997 122.820 -0.321 0.000 1.908 139 A HA -0.025 4.302 4.320 0.011 0.000 0.218 139 A C 2.414 179.705 177.584 -0.488 0.000 1.181 139 A CA 2.200 53.943 52.037 -0.491 0.000 0.627 139 A CB -0.941 17.558 19.000 -0.835 0.000 0.818 139 A HN 0.491 nan 8.150 nan 0.000 0.445 140 A N -1.158 121.338 122.820 -0.541 0.000 2.015 140 A HA -0.139 4.188 4.320 0.011 0.000 0.219 140 A C 2.007 179.261 177.584 -0.550 0.000 1.163 140 A CA 1.465 52.977 52.037 -0.876 0.000 0.646 140 A CB -0.385 17.954 19.000 -1.102 0.000 0.806 140 A HN 0.528 nan 8.150 nan 0.000 0.448 141 Q N -0.283 119.280 119.800 -0.395 0.000 2.226 141 Q HA -0.114 4.233 4.340 0.011 0.000 0.204 141 Q C 1.989 177.787 176.000 -0.337 0.000 0.975 141 Q CA 0.871 56.500 55.803 -0.291 0.000 0.866 141 Q CB -0.428 28.184 28.738 -0.210 0.000 0.915 141 Q HN 0.641 nan 8.270 nan 0.000 0.440 142 I N 0.625 120.919 120.570 -0.460 0.000 2.142 142 I HA -0.195 3.981 4.170 0.011 0.000 0.240 142 I C 2.107 177.938 176.117 -0.478 0.000 1.078 142 I CA 1.388 62.372 61.300 -0.527 0.000 1.343 142 I CB -1.629 35.809 38.000 -0.937 0.000 1.046 142 I HN 0.137 nan 8.210 nan 0.000 0.405 143 T N 0.797 115.028 114.554 -0.539 0.000 2.746 143 T HA -0.204 4.153 4.350 0.011 0.000 0.267 143 T C 2.062 176.365 174.700 -0.662 0.000 1.039 143 T CA 1.380 63.104 62.100 -0.628 0.000 1.142 143 T CB -0.278 68.166 68.868 -0.706 0.000 0.866 143 T HN 0.280 nan 8.240 nan 0.000 0.444 144 R N 1.036 121.232 120.500 -0.506 0.000 2.083 144 R HA -0.113 4.234 4.340 0.011 0.000 0.237 144 R C 2.550 178.761 176.300 -0.149 0.000 1.137 144 R CA 1.489 57.391 56.100 -0.329 0.000 0.951 144 R CB -0.118 30.081 30.300 -0.168 0.000 0.851 144 R HN 0.351 nan 8.270 nan 0.000 0.434 145 R N 0.382 120.795 120.500 -0.144 0.000 2.073 145 R HA -0.151 4.196 4.340 0.011 0.000 0.234 145 R C 2.502 178.794 176.300 -0.014 0.000 1.134 145 R CA 1.797 57.860 56.100 -0.061 0.000 0.952 145 R CB -0.363 29.882 30.300 -0.092 0.000 0.850 145 R HN 0.230 nan 8.270 nan 0.000 0.433 146 K N -0.013 120.353 120.400 -0.056 0.000 2.074 146 K HA -0.195 4.132 4.320 0.011 0.000 0.209 146 K C 1.634 178.387 176.600 0.254 0.000 1.048 146 K CA 1.531 57.850 56.287 0.052 0.000 0.926 146 K CB -0.030 32.467 32.500 -0.005 0.000 0.713 146 K HN 0.183 nan 8.250 nan 0.000 0.444 147 W N 1.445 122.668 121.300 -0.128 0.000 2.476 147 W HA 0.038 4.706 4.660 0.014 0.000 0.281 147 W C 1.803 178.363 176.519 0.068 0.000 1.230 147 W CA 0.414 57.704 57.345 -0.092 0.000 1.287 147 W CB -0.483 28.750 29.460 -0.379 0.000 1.108 147 W HN 0.228 nan 8.180 nan 0.000 0.567 148 E N -0.010 120.365 120.200 0.290 0.000 2.077 148 E HA -0.227 4.130 4.350 0.011 0.000 0.193 148 E C 1.999 178.706 176.600 0.178 0.000 0.989 148 E CA 1.357 57.919 56.400 0.270 0.000 0.800 148 E CB -0.293 29.532 29.700 0.209 0.000 0.746 148 E HN 0.370 nan 8.360 nan 0.000 0.452 149 Q N 0.077 119.957 119.800 0.134 0.000 2.079 149 Q HA -0.084 4.262 4.340 0.011 0.000 0.200 149 Q C 2.186 178.238 176.000 0.087 0.000 0.974 149 Q CA 1.320 57.178 55.803 0.092 0.000 0.840 149 Q CB 0.093 28.870 28.738 0.065 0.000 0.898 149 Q HN 0.085 nan 8.270 nan 0.000 0.430 150 S N -0.964 114.798 115.700 0.103 0.000 2.496 150 S HA 0.066 4.542 4.470 0.011 0.000 0.224 150 S C 1.121 175.749 174.600 0.045 0.000 0.996 150 S CA 0.643 58.876 58.200 0.056 0.000 0.927 150 S CB 0.353 63.571 63.200 0.030 0.000 0.774 150 S HN 0.649 nan 8.310 nan 0.000 0.524 151 G N 1.148 110.011 108.800 0.106 0.000 2.198 151 G HA2 -0.246 3.720 3.960 0.011 0.000 0.257 151 G HA3 -0.246 3.720 3.960 0.011 0.000 0.257 151 G C 0.749 175.711 174.900 0.104 0.000 1.042 151 G CA 0.424 45.597 45.100 0.121 0.000 0.791 151 G HN 0.625 nan 8.290 nan 0.000 0.502 152 A N -0.297 122.566 122.820 0.072 0.000 1.978 152 A HA 0.295 4.622 4.320 0.011 0.000 0.220 152 A C 2.809 180.555 177.584 0.271 0.000 1.170 152 A CA 2.399 54.399 52.037 -0.061 0.000 0.636 152 A CB -0.630 18.005 19.000 -0.609 0.000 0.810 152 A HN 1.928 nan 8.150 nan 0.000 0.448 153 A N -0.224 122.925 122.820 0.550 0.000 1.978 153 A HA -0.187 4.140 4.320 0.011 0.000 0.220 153 A C 1.881 179.589 177.584 0.207 0.000 1.170 153 A CA 1.706 54.002 52.037 0.432 0.000 0.636 153 A CB -0.457 18.642 19.000 0.166 0.000 0.810 153 A HN 0.655 nan 8.150 nan 0.000 0.448 154 E N -1.549 118.739 120.200 0.147 0.000 2.106 154 E HA -0.213 4.143 4.350 0.011 0.000 0.192 154 E C 1.909 178.546 176.600 0.062 0.000 0.984 154 E CA 1.270 57.720 56.400 0.083 0.000 0.806 154 E CB -0.249 29.491 29.700 0.067 0.000 0.750 154 E HN 0.897 nan 8.360 nan 0.000 0.458 155 H N -0.348 118.680 119.070 -0.071 0.000 2.321 155 H HA -0.173 4.389 4.556 0.010 0.000 0.300 155 H C 1.488 176.743 175.328 -0.121 0.000 1.087 155 H CA 1.805 57.746 56.048 -0.178 0.000 1.319 155 H CB -0.217 29.306 29.762 -0.399 0.000 1.379 155 H HN 0.159 nan 8.280 nan 0.000 0.501 156 Y N 0.717 120.997 120.300 -0.033 0.000 2.293 156 Y HA -0.067 4.491 4.550 0.014 0.000 0.291 156 Y C 2.702 178.618 175.900 0.027 0.000 1.137 156 Y CA 1.380 59.466 58.100 -0.023 0.000 1.202 156 Y CB -0.297 38.247 38.460 0.140 0.000 0.990 156 Y HN 0.251 nan 8.280 nan 0.000 0.537 157 K N 0.330 120.813 120.400 0.139 0.000 2.057 157 K HA -0.142 4.185 4.320 0.011 0.000 0.206 157 K C 2.292 178.918 176.600 0.045 0.000 1.050 157 K CA 1.083 57.414 56.287 0.073 0.000 0.935 157 K CB -0.241 32.279 32.500 0.034 0.000 0.715 157 K HN 0.222 nan 8.250 nan 0.000 0.439 158 A N 0.472 123.302 122.820 0.017 0.000 1.902 158 A HA -0.206 4.121 4.320 0.011 0.000 0.217 158 A C 2.070 179.663 177.584 0.014 0.000 1.181 158 A CA 1.508 53.547 52.037 0.003 0.000 0.623 158 A CB -0.900 18.094 19.000 -0.011 0.000 0.818 158 A HN 0.610 nan 8.150 nan 0.000 0.443 159 Y N 0.499 120.739 120.300 -0.100 0.000 2.163 159 Y HA -0.126 4.430 4.550 0.011 0.000 0.288 159 Y C 1.918 177.841 175.900 0.038 0.000 1.136 159 Y CA 1.862 59.931 58.100 -0.050 0.000 1.147 159 Y CB -0.346 38.054 38.460 -0.100 0.000 0.987 159 Y HN 0.193 nan 8.280 nan 0.000 0.509 160 L N 0.087 121.323 121.223 0.023 0.000 2.131 160 L HA -0.185 4.162 4.340 0.011 0.000 0.210 160 L C 2.004 178.827 176.870 -0.078 0.000 1.092 160 L CA 1.784 56.603 54.840 -0.035 0.000 0.759 160 L CB -0.430 41.702 42.059 0.123 0.000 0.903 160 L HN 0.325 nan 8.230 nan 0.000 0.435 161 E N -0.857 119.313 120.200 -0.050 0.000 2.400 161 E HA 0.036 4.393 4.350 0.011 0.000 0.195 161 E C 1.685 178.257 176.600 -0.047 0.000 1.012 161 E CA 0.457 56.837 56.400 -0.034 0.000 0.875 161 E CB 0.328 30.019 29.700 -0.015 0.000 0.859 161 E HN 0.507 nan 8.360 nan 0.000 0.498 162 G N 1.130 109.883 108.800 -0.078 0.000 2.495 162 G HA2 -0.100 3.867 3.960 0.011 0.000 0.219 162 G HA3 -0.100 3.867 3.960 0.011 0.000 0.219 162 G C 1.136 175.997 174.900 -0.065 0.000 1.875 162 G CA 0.017 45.084 45.100 -0.056 0.000 0.757 162 G HN 0.096 nan 8.290 nan 0.000 0.682 163 E N -0.441 119.718 120.200 -0.067 0.000 2.086 163 E HA -0.243 4.114 4.350 0.011 0.000 0.200 163 E C 2.431 179.023 176.600 -0.013 0.000 1.012 163 E CA 1.675 58.101 56.400 0.043 0.000 0.812 163 E CB -0.358 29.393 29.700 0.085 0.000 0.743 163 E HN 0.332 nan 8.360 nan 0.000 0.453 164 c N -0.264 118.058 118.600 -0.463 0.000 2.413 164 c HA -0.134 4.442 4.570 0.011 0.000 0.276 164 c C 2.665 176.768 174.090 0.021 0.000 1.236 164 c CA 1.168 57.334 56.329 -0.272 0.000 1.735 164 c CB -0.895 41.360 42.510 -0.424 0.000 2.031 164 c HN 0.388 nan 8.230 nan 0.000 0.474 165 V N 0.649 120.562 119.914 -0.001 0.000 2.270 165 V HA -0.196 3.930 4.120 0.011 0.000 0.245 165 V C 2.522 178.698 176.094 0.137 0.000 1.043 165 V CA 2.343 64.701 62.300 0.098 0.000 1.014 165 V CB -0.906 30.959 31.823 0.071 0.000 0.645 165 V HN 0.642 nan 8.190 nan 0.000 0.447 166 E N -0.888 119.326 120.200 0.025 0.000 2.049 166 E HA -0.293 4.063 4.350 0.011 0.000 0.198 166 E C 2.051 178.538 176.600 -0.189 0.000 1.007 166 E CA 2.326 58.663 56.400 -0.105 0.000 0.809 166 E CB -0.223 29.380 29.700 -0.162 0.000 0.749 166 E HN 0.714 nan 8.360 nan 0.000 0.450 167 W N 0.407 121.634 121.300 -0.121 0.000 2.436 167 W HA -0.058 4.609 4.660 0.011 0.000 0.284 167 W C 2.220 178.465 176.519 -0.457 0.000 1.225 167 W CA 0.259 57.398 57.345 -0.343 0.000 1.271 167 W CB -0.456 28.844 29.460 -0.267 0.000 1.114 167 W HN 0.222 nan 8.180 nan 0.000 0.559 168 L N -0.176 121.090 121.223 0.072 0.000 2.042 168 L HA -0.234 4.112 4.340 0.011 0.000 0.210 168 L C 2.420 179.246 176.870 -0.073 0.000 1.076 168 L CA 2.116 56.989 54.840 0.054 0.000 0.749 168 L CB -1.304 40.779 42.059 0.040 0.000 0.893 168 L HN 0.113 nan 8.230 nan 0.000 0.432 169 H N -0.436 118.584 119.070 -0.084 0.000 2.319 169 H HA -0.185 4.378 4.556 0.011 0.000 0.299 169 H C 2.396 177.675 175.328 -0.083 0.000 1.092 169 H CA 1.982 58.016 56.048 -0.024 0.000 1.302 169 H CB 0.072 29.839 29.762 0.008 0.000 1.373 169 H HN 0.359 nan 8.280 nan 0.000 0.497 170 R N 0.308 120.749 120.500 -0.098 0.000 2.081 170 R HA -0.171 4.176 4.340 0.011 0.000 0.235 170 R C 1.990 178.268 176.300 -0.035 0.000 1.131 170 R CA 1.470 57.468 56.100 -0.170 0.000 0.960 170 R CB -0.187 29.856 30.300 -0.428 0.000 0.856 170 R HN 0.234 nan 8.270 nan 0.000 0.436 171 Y N 0.892 121.222 120.300 0.049 0.000 2.242 171 Y HA -0.132 4.425 4.550 0.011 0.000 0.291 171 Y C 2.167 177.873 175.900 -0.324 0.000 1.137 171 Y CA 0.775 58.869 58.100 -0.010 0.000 1.181 171 Y CB -0.569 37.907 38.460 0.025 0.000 0.989 171 Y HN 0.053 nan 8.280 nan 0.000 0.527 172 L N -0.061 121.071 121.223 -0.150 0.000 2.093 172 L HA -0.217 4.129 4.340 0.011 0.000 0.208 172 L C 2.505 179.267 176.870 -0.181 0.000 1.085 172 L CA 1.634 56.303 54.840 -0.285 0.000 0.755 172 L CB -0.456 41.392 42.059 -0.350 0.000 0.904 172 L HN 0.147 nan 8.230 nan 0.000 0.435 173 K N 0.249 120.607 120.400 -0.069 0.000 2.057 173 K HA -0.152 4.175 4.320 0.011 0.000 0.206 173 K C 1.892 178.455 176.600 -0.062 0.000 1.050 173 K CA 1.472 57.735 56.287 -0.040 0.000 0.935 173 K CB 0.071 32.567 32.500 -0.006 0.000 0.715 173 K HN 0.191 nan 8.250 nan 0.000 0.439 174 N N 0.049 118.730 118.700 -0.033 0.000 2.188 174 N HA -0.072 4.674 4.740 0.011 0.000 0.184 174 N C 1.218 176.682 175.510 -0.076 0.000 1.018 174 N CA 1.493 54.569 53.050 0.043 0.000 0.858 174 N CB -0.177 38.456 38.487 0.244 0.000 0.989 174 N HN 0.351 nan 8.380 nan 0.000 0.426 175 G N 0.020 108.505 108.800 -0.525 0.000 3.820 175 G HA2 0.009 3.976 3.960 0.011 0.000 0.293 175 G HA3 0.009 3.976 3.960 0.011 0.000 0.293 175 G C 0.953 175.467 174.900 -0.642 0.000 1.152 175 G CA -0.428 44.050 45.100 -1.036 0.000 0.921 175 G HN 0.141 nan 8.290 nan 0.000 0.544 176 N N 1.712 120.219 118.700 -0.323 0.000 2.000 176 N HA -0.225 4.522 4.740 0.011 0.000 0.198 176 N C 2.560 177.997 175.510 -0.123 0.000 1.057 176 N CA 1.777 54.714 53.050 -0.187 0.000 0.858 176 N CB -0.096 38.336 38.487 -0.092 0.000 1.057 176 N HN 0.273 nan 8.380 nan 0.000 0.423 177 A N 0.336 123.112 122.820 -0.073 0.000 1.859 177 A HA -0.196 4.130 4.320 0.011 0.000 0.217 177 A C 2.430 180.007 177.584 -0.012 0.000 1.198 177 A CA 2.848 54.872 52.037 -0.021 0.000 0.629 177 A CB -1.452 17.549 19.000 0.003 0.000 0.830 177 A HN 0.542 nan 8.150 nan 0.000 0.446 178 T N 0.527 115.063 114.554 -0.029 0.000 2.635 178 T HA -0.161 4.196 4.350 0.011 0.000 0.267 178 T C 1.814 176.539 174.700 0.041 0.000 1.040 178 T CA 1.653 63.768 62.100 0.025 0.000 1.156 178 T CB -0.502 68.432 68.868 0.109 0.000 0.863 178 T HN 0.348 nan 8.240 nan 0.000 0.430 179 L N 0.021 121.199 121.223 -0.075 0.000 2.191 179 L HA 0.001 4.348 4.340 0.011 0.000 0.212 179 L C 2.021 178.945 176.870 0.090 0.000 1.103 179 L CA 0.611 55.450 54.840 -0.001 0.000 0.769 179 L CB -0.270 41.677 42.059 -0.186 0.000 0.908 179 L HN 0.202 nan 8.230 nan 0.000 0.438 180 L N 0.073 121.336 121.223 0.067 0.000 2.653 180 L HA 0.131 4.478 4.340 0.011 0.000 0.231 180 L C 1.277 178.229 176.870 0.138 0.000 1.153 180 L CA 0.090 54.992 54.840 0.105 0.000 0.933 180 L CB -0.424 41.685 42.059 0.084 0.000 1.175 180 L HN 0.129 nan 8.230 nan 0.000 0.473 181 R N -0.010 120.592 120.500 0.170 0.000 2.694 181 R HA 0.364 4.711 4.340 0.011 0.000 0.268 181 R C -0.659 175.818 176.300 0.295 0.000 1.061 181 R CA 0.501 56.712 56.100 0.185 0.000 1.133 181 R CB 0.217 30.597 30.300 0.134 0.000 1.020 181 R HN 0.300 nan 8.270 nan 0.000 0.475 182 T N -0.313 114.398 114.554 0.262 0.000 2.916 182 T HA 0.313 4.670 4.350 0.011 0.000 0.298 182 T C -1.341 173.537 174.700 0.297 0.000 1.031 182 T CA -1.139 61.167 62.100 0.344 0.000 0.993 182 T CB 1.821 70.853 68.868 0.275 0.000 1.045 182 T HN 0.562 nan 8.240 nan 0.000 0.454 183 D N 2.184 122.801 120.400 0.361 0.000 2.414 183 D HA 0.478 5.125 4.640 0.011 0.000 0.232 183 D C -0.130 176.278 176.300 0.181 0.000 1.070 183 D CA -0.273 53.868 54.000 0.236 0.000 0.839 183 D CB 1.766 42.700 40.800 0.222 0.000 1.079 183 D HN 0.523 nan 8.370 nan 0.000 0.521 184 S N 3.015 118.790 115.700 0.126 0.000 2.572 184 S HA 0.274 4.750 4.470 0.011 0.000 0.279 184 S C -2.070 172.544 174.600 0.023 0.000 1.341 184 S CA -0.835 57.393 58.200 0.047 0.000 1.043 184 S CB 0.552 63.799 63.200 0.079 0.000 0.887 184 S HN 0.370 nan 8.310 nan 0.000 0.516 185 P HA 0.302 nan 4.420 nan 0.000 0.278 185 P C -1.013 176.353 177.300 0.109 0.000 1.238 185 P CA -0.574 62.587 63.100 0.103 0.000 0.794 185 P CB 0.596 32.274 31.700 -0.037 0.000 0.955 186 K N 1.401 121.903 120.400 0.170 0.000 2.240 186 K HA 0.626 4.953 4.320 0.011 0.000 0.271 186 K C -0.466 176.261 176.600 0.212 0.000 1.018 186 K CA -0.344 56.034 56.287 0.151 0.000 0.874 186 K CB 0.746 33.328 32.500 0.138 0.000 1.098 186 K HN 0.532 nan 8.250 nan 0.000 0.458 187 A N 3.468 126.397 122.820 0.182 0.000 2.354 187 A HA 0.794 5.121 4.320 0.011 0.000 0.321 187 A C -1.258 176.503 177.584 0.295 0.000 1.125 187 A CA -0.506 51.663 52.037 0.220 0.000 0.799 187 A CB 0.772 19.834 19.000 0.103 0.000 1.293 187 A HN 0.939 nan 8.150 nan 0.000 0.452 188 H N -1.639 117.549 119.070 0.197 0.000 3.024 188 H HA 0.586 5.149 4.556 0.011 0.000 0.324 188 H C -2.328 173.194 175.328 0.323 0.000 1.347 188 H CA -0.723 55.443 56.048 0.197 0.000 1.182 188 H CB 0.481 30.320 29.762 0.129 0.000 1.889 188 H HN 0.538 nan 8.280 nan 0.000 0.528 189 V N 1.908 122.029 119.914 0.346 0.000 2.555 189 V HA 0.495 4.622 4.120 0.011 0.000 0.302 189 V C 0.351 176.737 176.094 0.486 0.000 1.038 189 V CA -0.257 62.286 62.300 0.406 0.000 0.887 189 V CB 1.597 33.730 31.823 0.517 0.000 0.991 189 V HN 1.013 nan 8.190 nan 0.000 0.434 190 T N 0.001 114.728 114.554 0.289 0.000 2.912 190 T HA 0.517 4.874 4.350 0.011 0.000 0.288 190 T C -0.713 173.642 174.700 -0.575 0.000 1.030 190 T CA -0.617 61.510 62.100 0.045 0.000 1.020 190 T CB 1.725 70.692 68.868 0.165 0.000 1.056 190 T HN 0.749 nan 8.240 nan 0.000 0.480 191 H N 1.678 120.117 119.070 -1.051 0.000 2.481 191 H HA 0.334 4.897 4.556 0.011 0.000 0.333 191 H C -0.911 173.883 175.328 -0.891 0.000 1.066 191 H CA -0.615 54.687 56.048 -1.244 0.000 1.209 191 H CB 0.743 29.427 29.762 -1.796 0.000 1.445 191 H HN 0.672 nan 8.280 nan 0.000 0.488 192 H N 5.202 123.858 119.070 -0.691 0.000 2.589 192 H HA 0.150 4.713 4.556 0.011 0.000 0.351 192 H C -1.913 173.115 175.328 -0.499 0.000 1.074 192 H CA -2.409 53.361 56.048 -0.462 0.000 1.203 192 H CB 1.824 31.401 29.762 -0.307 0.000 1.558 192 H HN 0.492 nan 8.280 nan 0.000 0.522 193 P HA -0.304 nan 4.420 nan 0.000 0.218 193 P C 1.282 178.488 177.300 -0.156 0.000 1.165 193 P CA 1.808 64.808 63.100 -0.167 0.000 0.922 193 P CB 0.431 32.082 31.700 -0.081 0.000 0.794 194 R N -2.078 118.347 120.500 -0.126 0.000 3.988 194 R HA -0.187 4.160 4.340 0.011 0.000 0.345 194 R C 1.029 177.278 176.300 -0.085 0.000 0.241 194 R CA 2.140 58.172 56.100 -0.113 0.000 1.136 194 R CB -2.169 28.043 30.300 -0.147 0.000 1.014 194 R HN 0.367 nan 8.270 nan 0.000 0.555 195 S N 0.636 116.288 115.700 -0.080 0.000 2.816 195 S HA 0.482 4.959 4.470 0.011 0.000 0.253 195 S C -0.436 174.136 174.600 -0.046 0.000 1.055 195 S CA -0.553 57.613 58.200 -0.057 0.000 1.032 195 S CB 0.518 63.688 63.200 -0.051 0.000 1.270 195 S HN 0.443 nan 8.310 nan 0.000 0.587 196 K N 1.525 121.904 120.400 -0.035 0.000 2.245 196 K HA 0.388 4.715 4.320 0.011 0.000 0.281 196 K C 0.961 177.548 176.600 -0.022 0.000 1.079 196 K CA 0.532 56.804 56.287 -0.024 0.000 1.000 196 K CB -0.414 32.075 32.500 -0.018 0.000 1.038 196 K HN 0.969 nan 8.250 nan 0.000 0.430 197 G N 2.649 111.438 108.800 -0.019 0.000 2.196 197 G HA2 -0.330 3.637 3.960 0.011 0.000 0.268 197 G HA3 -0.330 3.637 3.960 0.011 0.000 0.268 197 G C -0.170 174.717 174.900 -0.022 0.000 0.975 197 G CA 0.253 45.347 45.100 -0.010 0.000 0.648 197 G HN 0.626 nan 8.290 nan 0.000 0.538 198 E N -0.029 120.143 120.200 -0.047 0.000 2.166 198 E HA 0.549 4.906 4.350 0.011 0.000 0.275 198 E C 0.348 176.875 176.600 -0.122 0.000 0.941 198 E CA -0.390 55.964 56.400 -0.076 0.000 0.784 198 E CB 2.460 32.113 29.700 -0.078 0.000 1.115 198 E HN 0.634 nan 8.360 nan 0.000 0.399 199 V N -0.108 119.705 119.914 -0.168 0.000 3.103 199 V HA 0.654 4.781 4.120 0.011 0.000 0.318 199 V C -0.145 175.747 176.094 -0.336 0.000 1.114 199 V CA -0.648 61.476 62.300 -0.294 0.000 1.020 199 V CB 2.006 33.572 31.823 -0.428 0.000 1.085 199 V HN 0.530 nan 8.190 nan 0.000 0.446 200 T N 3.094 117.408 114.554 -0.400 0.000 2.779 200 T HA 0.665 5.022 4.350 0.011 0.000 0.280 200 T C -0.486 173.940 174.700 -0.458 0.000 0.987 200 T CA -0.190 61.702 62.100 -0.348 0.000 0.966 200 T CB 0.878 69.636 68.868 -0.182 0.000 0.933 200 T HN 0.617 nan 8.240 nan 0.000 0.442 201 L N 3.573 124.512 121.223 -0.473 0.000 2.296 201 L HA 0.620 4.967 4.340 0.011 0.000 0.286 201 L C 0.257 176.965 176.870 -0.271 0.000 1.023 201 L CA -0.790 53.792 54.840 -0.430 0.000 0.812 201 L CB 1.516 43.242 42.059 -0.555 0.000 1.223 201 L HN 0.406 nan 8.230 nan 0.000 0.421 202 R N 2.902 123.368 120.500 -0.058 0.000 2.439 202 R HA 0.387 4.734 4.340 0.011 0.000 0.310 202 R C -1.257 175.196 176.300 0.255 0.000 0.955 202 R CA -0.458 55.664 56.100 0.037 0.000 0.853 202 R CB 1.563 31.733 30.300 -0.217 0.000 1.171 202 R HN 0.691 nan 8.270 nan 0.000 0.449 203 c N 6.924 125.773 118.600 0.414 0.000 2.281 203 c HA 0.470 5.047 4.570 0.011 0.000 0.336 203 c C -0.847 173.307 174.090 0.106 0.000 1.217 203 c CA -0.609 55.857 56.329 0.228 0.000 1.730 203 c CB -0.901 41.564 42.510 -0.075 0.000 2.338 203 c HN 0.836 nan 8.230 nan 0.000 0.521 204 W N 4.536 125.809 121.300 -0.044 0.000 2.433 204 W HA 0.587 5.255 4.660 0.013 0.000 0.315 204 W C 0.067 176.639 176.519 0.089 0.000 1.087 204 W CA -0.455 56.902 57.345 0.021 0.000 1.205 204 W CB 1.096 30.427 29.460 -0.215 0.000 1.288 204 W HN 0.866 nan 8.180 nan 0.000 0.504 205 A N 4.888 127.968 122.820 0.433 0.000 2.304 205 A HA 0.885 5.212 4.320 0.011 0.000 0.314 205 A C -1.239 176.711 177.584 0.610 0.000 1.187 205 A CA -0.577 51.694 52.037 0.389 0.000 0.810 205 A CB 0.477 19.581 19.000 0.173 0.000 1.183 205 A HN 0.701 nan 8.150 nan 0.000 0.487 206 L N 1.225 122.755 121.223 0.512 0.000 2.350 206 L HA 0.736 5.083 4.340 0.011 0.000 0.260 206 L C 1.131 178.172 176.870 0.285 0.000 1.015 206 L CA -0.418 54.657 54.840 0.392 0.000 0.821 206 L CB 2.059 44.307 42.059 0.315 0.000 1.370 206 L HN 1.189 nan 8.230 nan 0.000 0.416 207 G N 1.437 110.295 108.800 0.096 0.000 2.249 207 G HA2 -0.296 3.670 3.960 0.011 0.000 0.273 207 G HA3 -0.296 3.670 3.960 0.011 0.000 0.273 207 G C -0.328 174.635 174.900 0.105 0.000 1.036 207 G CA 0.690 45.819 45.100 0.048 0.000 0.824 207 G HN 0.542 nan 8.290 nan 0.000 0.504 208 F N -1.716 118.301 119.950 0.113 0.000 2.450 208 F HA 0.880 5.413 4.527 0.010 0.000 0.328 208 F C -0.189 175.808 175.800 0.328 0.000 1.068 208 F CA -2.693 55.335 58.000 0.048 0.000 1.007 208 F CB 1.258 40.099 39.000 -0.265 0.000 1.251 208 F HN 0.187 nan 8.300 nan 0.000 0.492 209 Y N 1.425 121.973 120.300 0.414 0.000 2.424 209 Y HA 0.456 5.013 4.550 0.012 0.000 0.323 209 Y C -3.035 173.180 175.900 0.525 0.000 1.174 209 Y CA -2.264 56.123 58.100 0.477 0.000 1.060 209 Y CB 2.131 40.776 38.460 0.310 0.000 1.314 209 Y HN 0.427 nan 8.280 nan 0.000 0.439 210 P HA 0.196 nan 4.420 nan 0.000 0.280 210 P C -0.160 177.142 177.300 0.002 0.000 1.278 210 P CA 0.853 63.688 63.100 -0.441 0.000 0.787 210 P CB 0.728 32.204 31.700 -0.373 0.000 1.163 211 A N -0.851 121.692 122.820 -0.463 0.000 2.014 211 A HA -0.060 4.266 4.320 0.011 0.000 0.218 211 A C 0.549 178.116 177.584 -0.029 0.000 1.163 211 A CA 1.043 52.747 52.037 -0.555 0.000 0.652 211 A CB -1.108 17.095 19.000 -1.329 0.000 0.808 211 A HN 0.434 nan 8.150 nan 0.000 0.449 212 D N -0.121 120.212 120.400 -0.112 0.000 2.487 212 D HA 0.373 5.019 4.640 0.011 0.000 0.243 212 D C -0.396 175.858 176.300 -0.077 0.000 1.154 212 D CA 1.008 54.941 54.000 -0.111 0.000 0.876 212 D CB 0.817 41.513 40.800 -0.172 0.000 1.161 212 D HN 0.412 nan 8.370 nan 0.000 0.478 213 I N 0.493 121.011 120.570 -0.086 0.000 2.897 213 I HA 0.185 4.362 4.170 0.011 0.000 0.299 213 I C -1.443 174.624 176.117 -0.085 0.000 1.527 213 I CA -0.303 60.928 61.300 -0.116 0.000 0.979 213 I CB 2.246 40.005 38.000 -0.402 0.000 1.360 213 I HN 0.135 nan 8.210 nan 0.000 0.495 214 T N 6.072 120.606 114.554 -0.034 0.000 2.928 214 T HA 0.569 4.926 4.350 0.011 0.000 0.296 214 T C -0.994 173.754 174.700 0.079 0.000 1.000 214 T CA -0.412 61.688 62.100 -0.001 0.000 0.989 214 T CB 1.347 70.183 68.868 -0.054 0.000 1.005 214 T HN 0.299 nan 8.240 nan 0.000 0.442 215 L N 3.540 124.783 121.223 0.032 0.000 2.329 215 L HA 0.804 5.151 4.340 0.011 0.000 0.279 215 L C 0.324 177.217 176.870 0.038 0.000 1.014 215 L CA -0.832 54.019 54.840 0.017 0.000 0.814 215 L CB 1.923 43.975 42.059 -0.011 0.000 1.257 215 L HN 0.770 nan 8.230 nan 0.000 0.424 216 T N -2.241 112.321 114.554 0.014 0.000 2.912 216 T HA 0.519 4.876 4.350 0.011 0.000 0.299 216 T C -1.371 173.311 174.700 -0.029 0.000 1.052 216 T CA -0.697 61.441 62.100 0.063 0.000 0.996 216 T CB 1.271 70.225 68.868 0.142 0.000 1.070 216 T HN 0.412 nan 8.240 nan 0.000 0.465 217 W N 1.378 122.742 121.300 0.106 0.000 2.520 217 W HA 0.574 5.239 4.660 0.010 0.000 0.323 217 W C 0.075 176.676 176.519 0.137 0.000 1.062 217 W CA -0.548 56.870 57.345 0.121 0.000 1.215 217 W CB 1.935 31.459 29.460 0.106 0.000 1.340 217 W HN 0.653 nan 8.180 nan 0.000 0.516 218 Q N 2.784 122.853 119.800 0.447 0.000 2.365 218 Q HA 0.457 4.803 4.340 0.011 0.000 0.269 218 Q C -1.283 174.896 176.000 0.298 0.000 1.061 218 Q CA -1.440 54.541 55.803 0.297 0.000 0.816 218 Q CB 2.714 31.556 28.738 0.174 0.000 1.325 218 Q HN 0.301 nan 8.270 nan 0.000 0.446 219 L N 2.941 124.263 121.223 0.164 0.000 2.270 219 L HA 0.269 4.616 4.340 0.011 0.000 0.286 219 L C -0.233 176.593 176.870 -0.074 0.000 1.059 219 L CA 0.695 55.523 54.840 -0.019 0.000 0.839 219 L CB -0.640 41.439 42.059 0.034 0.000 1.221 219 L HN 0.839 nan 8.230 nan 0.000 0.431 220 N N 3.573 122.189 118.700 -0.139 0.000 2.778 220 N HA -0.229 4.517 4.740 0.011 0.000 0.249 220 N C 0.872 176.373 175.510 -0.016 0.000 1.069 220 N CA 0.904 53.905 53.050 -0.082 0.000 0.831 220 N CB -0.818 37.618 38.487 -0.085 0.000 1.142 220 N HN 1.114 nan 8.380 nan 0.000 0.573 221 G N -0.778 108.033 108.800 0.019 0.000 2.284 221 G HA2 -0.219 3.747 3.960 0.011 0.000 0.201 221 G HA3 -0.219 3.747 3.960 0.011 0.000 0.201 221 G C -0.351 174.578 174.900 0.047 0.000 0.998 221 G CA 0.071 45.192 45.100 0.035 0.000 0.651 221 G HN 0.407 nan 8.290 nan 0.000 0.489 222 E N 1.633 121.860 120.200 0.045 0.000 2.227 222 E HA 0.410 4.767 4.350 0.011 0.000 0.282 222 E C 0.107 176.756 176.600 0.083 0.000 1.015 222 E CA -0.703 55.729 56.400 0.053 0.000 0.823 222 E CB 1.071 30.793 29.700 0.037 0.000 1.081 222 E HN 0.290 nan 8.360 nan 0.000 0.396 223 E N 1.329 121.579 120.200 0.083 0.000 2.521 223 E HA -0.097 4.259 4.350 0.011 0.000 0.270 223 E C -0.428 176.242 176.600 0.117 0.000 1.082 223 E CA 0.687 57.148 56.400 0.102 0.000 0.997 223 E CB 0.529 30.273 29.700 0.073 0.000 0.990 223 E HN 0.172 nan 8.360 nan 0.000 0.458 224 L N 2.037 123.348 121.223 0.147 0.000 2.420 224 L HA 0.166 4.513 4.340 0.011 0.000 0.260 224 L C -1.104 175.852 176.870 0.143 0.000 1.508 224 L CA 0.122 55.054 54.840 0.154 0.000 0.835 224 L CB 1.194 43.386 42.059 0.221 0.000 1.018 224 L HN 0.248 nan 8.230 nan 0.000 0.520 225 T N 2.039 116.652 114.554 0.099 0.000 2.756 225 T HA 0.551 4.908 4.350 0.011 0.000 0.290 225 T C 0.177 174.911 174.700 0.057 0.000 0.985 225 T CA 0.070 62.218 62.100 0.080 0.000 0.955 225 T CB 1.866 70.769 68.868 0.058 0.000 0.930 225 T HN 0.694 nan 8.240 nan 0.000 0.451 226 Q N 2.535 122.366 119.800 0.051 0.000 1.858 226 Q HA -0.025 4.321 4.340 0.011 0.000 0.148 226 Q C -0.548 175.467 176.000 0.025 0.000 0.613 226 Q CA 0.303 56.126 55.803 0.034 0.000 0.901 226 Q CB -0.036 28.722 28.738 0.034 0.000 1.050 226 Q HN 0.662 nan 8.270 nan 0.000 0.263 227 D N 0.591 121.004 120.400 0.021 0.000 2.559 227 D HA 0.247 4.893 4.640 0.011 0.000 0.234 227 D C 0.178 176.479 176.300 0.002 0.000 1.226 227 D CA -0.160 53.842 54.000 0.004 0.000 0.830 227 D CB 0.308 41.100 40.800 -0.014 0.000 1.028 227 D HN 0.112 nan 8.370 nan 0.000 0.492 228 M N 1.174 120.795 119.600 0.035 0.000 2.200 228 M HA 0.190 4.676 4.480 0.011 0.000 0.355 228 M C -0.449 175.895 176.300 0.073 0.000 1.283 228 M CA -0.332 55.008 55.300 0.067 0.000 1.124 228 M CB 1.077 33.760 32.600 0.138 0.000 1.625 228 M HN -0.076 nan 8.290 nan 0.000 0.463 229 E N 4.744 125.007 120.200 0.104 0.000 2.146 229 E HA 0.470 4.827 4.350 0.011 0.000 0.282 229 E C -1.725 174.967 176.600 0.154 0.000 0.989 229 E CA -0.136 56.344 56.400 0.133 0.000 0.799 229 E CB 0.792 30.613 29.700 0.200 0.000 1.088 229 E HN 0.657 nan 8.360 nan 0.000 0.397 230 L N 3.413 124.627 121.223 -0.015 0.000 2.303 230 L HA 0.678 5.025 4.340 0.011 0.000 0.266 230 L C -0.751 175.858 176.870 -0.435 0.000 1.011 230 L CA -1.336 53.405 54.840 -0.164 0.000 0.818 230 L CB 2.044 44.049 42.059 -0.090 0.000 1.326 230 L HN 0.347 nan 8.230 nan 0.000 0.435 231 V N 1.031 120.572 119.914 -0.622 0.000 2.735 231 V HA 0.271 4.398 4.120 0.011 0.000 0.310 231 V C -0.367 175.509 176.094 -0.363 0.000 1.061 231 V CA -0.529 61.366 62.300 -0.676 0.000 0.913 231 V CB 2.215 33.256 31.823 -1.303 0.000 1.005 231 V HN 0.823 nan 8.190 nan 0.000 0.428 232 E N 2.667 122.725 120.200 -0.235 0.000 2.413 232 E HA 0.121 4.478 4.350 0.011 0.000 0.263 232 E C -0.277 176.273 176.600 -0.083 0.000 1.015 232 E CA -0.229 56.096 56.400 -0.124 0.000 0.916 232 E CB 0.739 30.391 29.700 -0.081 0.000 0.947 232 E HN 0.772 nan 8.360 nan 0.000 0.440 233 T N 4.485 119.033 114.554 -0.011 0.000 2.940 233 T HA 0.125 4.482 4.350 0.011 0.000 0.309 233 T C -0.086 174.684 174.700 0.116 0.000 1.056 233 T CA 0.180 62.334 62.100 0.090 0.000 1.137 233 T CB 0.200 69.136 68.868 0.114 0.000 0.976 233 T HN 0.483 nan 8.240 nan 0.000 0.547 234 R N 2.564 123.171 120.500 0.178 0.000 2.725 234 R HA 0.612 4.958 4.340 0.011 0.000 0.277 234 R C -3.228 173.182 176.300 0.183 0.000 0.987 234 R CA -2.415 53.785 56.100 0.165 0.000 0.901 234 R CB 1.203 31.553 30.300 0.084 0.000 1.207 234 R HN 0.271 nan 8.270 nan 0.000 0.463 235 P HA 0.066 nan 4.420 nan 0.000 0.281 235 P C -0.190 177.020 177.300 -0.151 0.000 1.252 235 P CA -0.221 62.761 63.100 -0.197 0.000 0.778 235 P CB 1.739 33.352 31.700 -0.145 0.000 0.895 236 A N 3.176 125.859 122.820 -0.228 0.000 2.119 236 A HA 0.301 4.628 4.320 0.011 0.000 0.216 236 A C 1.667 179.189 177.584 -0.104 0.000 1.152 236 A CA 1.234 53.202 52.037 -0.114 0.000 0.708 236 A CB -1.143 17.787 19.000 -0.116 0.000 0.805 236 A HN 0.694 nan 8.150 nan 0.000 0.460 237 G N 0.011 108.719 108.800 -0.153 0.000 2.195 237 G HA2 -0.258 3.709 3.960 0.011 0.000 0.224 237 G HA3 -0.258 3.709 3.960 0.011 0.000 0.224 237 G C 0.267 175.100 174.900 -0.111 0.000 0.990 237 G CA 0.758 45.791 45.100 -0.111 0.000 0.639 237 G HN 0.806 nan 8.290 nan 0.000 0.514 238 D N -0.534 119.787 120.400 -0.132 0.000 2.440 238 D HA 0.459 5.106 4.640 0.011 0.000 0.216 238 D C 1.683 177.902 176.300 -0.135 0.000 1.150 238 D CA 0.577 54.511 54.000 -0.110 0.000 0.832 238 D CB -0.151 40.597 40.800 -0.086 0.000 0.992 238 D HN 1.533 nan 8.370 nan 0.000 0.502 239 G N -0.042 108.642 108.800 -0.192 0.000 2.213 239 G HA2 -0.239 3.727 3.960 0.011 0.000 0.226 239 G HA3 -0.239 3.727 3.960 0.011 0.000 0.226 239 G C 0.514 175.264 174.900 -0.250 0.000 0.992 239 G CA 0.273 45.258 45.100 -0.192 0.000 0.632 239 G HN 0.789 nan 8.290 nan 0.000 0.511 240 T N -1.167 113.204 114.554 -0.304 0.000 2.936 240 T HA 0.805 5.161 4.350 0.011 0.000 0.282 240 T C -0.095 174.204 174.700 -0.669 0.000 1.003 240 T CA -0.766 61.164 62.100 -0.283 0.000 1.005 240 T CB 2.126 70.919 68.868 -0.125 0.000 1.097 240 T HN 0.351 nan 8.240 nan 0.000 0.532 241 F N -0.169 119.509 119.950 -0.453 0.000 2.594 241 F HA 0.636 5.170 4.527 0.011 0.000 0.335 241 F C 0.597 175.822 175.800 -0.957 0.000 1.058 241 F CA -0.971 56.624 58.000 -0.674 0.000 0.981 241 F CB 2.052 40.627 39.000 -0.709 0.000 1.289 241 F HN 0.569 nan 8.300 nan 0.000 0.490 242 Q N 0.682 120.344 119.800 -0.230 0.000 2.495 242 Q HA 0.667 5.014 4.340 0.011 0.000 0.287 242 Q C -1.495 174.723 176.000 0.364 0.000 1.078 242 Q CA -1.362 54.521 55.803 0.132 0.000 0.793 242 Q CB 3.767 32.640 28.738 0.225 0.000 1.459 242 Q HN 0.546 nan 8.270 nan 0.000 0.422 243 K N 1.066 121.736 120.400 0.451 0.000 2.622 243 K HA 0.357 4.684 4.320 0.011 0.000 0.273 243 K C -2.103 174.613 176.600 0.193 0.000 0.957 243 K CA -0.541 55.882 56.287 0.227 0.000 0.861 243 K CB 1.631 34.296 32.500 0.275 0.000 1.405 243 K HN 0.775 nan 8.250 nan 0.000 0.406 244 W N 1.188 122.435 121.300 -0.087 0.000 3.062 244 W HA 0.845 5.513 4.660 0.015 0.000 0.336 244 W C -1.884 174.559 176.519 -0.128 0.000 1.224 244 W CA -1.106 56.096 57.345 -0.239 0.000 1.159 244 W CB 1.530 30.533 29.460 -0.761 0.000 1.454 244 W HN 0.695 nan 8.180 nan 0.000 0.569 245 A N 2.082 125.195 122.820 0.490 0.000 2.427 245 A HA 0.726 5.053 4.320 0.011 0.000 0.298 245 A C -0.806 177.167 177.584 0.647 0.000 1.036 245 A CA -0.413 51.928 52.037 0.506 0.000 0.701 245 A CB 1.605 20.809 19.000 0.340 0.000 1.250 245 A HN 0.926 nan 8.150 nan 0.000 0.412 246 S N 0.264 116.230 115.700 0.443 0.000 2.632 246 S HA 0.915 5.392 4.470 0.011 0.000 0.289 246 S C -0.506 173.970 174.600 -0.206 0.000 1.115 246 S CA -0.152 58.089 58.200 0.068 0.000 0.889 246 S CB 1.451 64.594 63.200 -0.095 0.000 1.116 246 S HN 2.124 nan 8.310 nan 0.000 0.486 247 V N -1.472 118.118 119.914 -0.539 0.000 3.087 247 V HA 0.848 4.974 4.120 0.011 0.000 0.306 247 V C -0.355 175.442 176.094 -0.494 0.000 1.187 247 V CA -0.928 61.061 62.300 -0.519 0.000 0.999 247 V CB 1.150 32.530 31.823 -0.740 0.000 1.049 247 V HN 1.415 nan 8.190 nan 0.000 0.431 248 V N 0.744 120.446 119.914 -0.353 0.000 2.385 248 V HA 0.807 4.933 4.120 0.011 0.000 0.269 248 V C -0.093 175.788 176.094 -0.355 0.000 1.043 248 V CA -0.346 61.770 62.300 -0.307 0.000 0.906 248 V CB 0.775 32.483 31.823 -0.192 0.000 0.995 248 V HN 0.777 nan 8.190 nan 0.000 0.467 249 V N 6.902 126.574 119.914 -0.403 0.000 2.459 249 V HA 0.452 4.579 4.120 0.011 0.000 0.295 249 V C -2.204 173.796 176.094 -0.157 0.000 1.029 249 V CA -2.114 59.944 62.300 -0.405 0.000 0.874 249 V CB 2.033 33.460 31.823 -0.661 0.000 0.985 249 V HN 0.789 nan 8.190 nan 0.000 0.438 250 P HA 0.018 nan 4.420 nan 0.000 0.261 250 P C -0.272 177.052 177.300 0.040 0.000 1.183 250 P CA -0.170 62.937 63.100 0.011 0.000 0.761 250 P CB 0.282 32.015 31.700 0.055 0.000 0.785 251 L N 4.092 125.333 121.223 0.031 0.000 2.615 251 L HA 0.121 4.468 4.340 0.011 0.000 0.284 251 L C 1.515 178.431 176.870 0.076 0.000 1.237 251 L CA 2.380 57.258 54.840 0.062 0.000 0.905 251 L CB -0.980 41.109 42.059 0.049 0.000 1.149 251 L HN 0.804 nan 8.230 nan 0.000 0.499 252 G N 3.363 112.220 108.800 0.095 0.000 2.527 252 G HA2 -0.304 3.663 3.960 0.011 0.000 0.218 252 G HA3 -0.304 3.663 3.960 0.011 0.000 0.218 252 G C 0.849 175.816 174.900 0.113 0.000 1.177 252 G CA 0.250 45.404 45.100 0.090 0.000 0.695 252 G HN 0.589 nan 8.290 nan 0.000 0.517 253 K N 1.902 122.381 120.400 0.131 0.000 3.025 253 K HA 0.151 4.478 4.320 0.011 0.000 0.260 253 K C 1.576 178.350 176.600 0.290 0.000 1.023 253 K CA 0.417 56.808 56.287 0.173 0.000 1.194 253 K CB 0.085 32.689 32.500 0.173 0.000 1.094 253 K HN 0.644 nan 8.250 nan 0.000 0.460 254 E N 0.729 121.082 120.200 0.255 0.000 2.001 254 E HA -0.189 4.168 4.350 0.011 0.000 0.193 254 E C 1.367 178.198 176.600 0.386 0.000 0.994 254 E CA 0.854 57.452 56.400 0.330 0.000 0.815 254 E CB -0.225 29.685 29.700 0.350 0.000 0.770 254 E HN 0.260 nan 8.360 nan 0.000 0.453 255 Q N 0.822 120.784 119.800 0.270 0.000 2.528 255 Q HA -0.100 4.247 4.340 0.011 0.000 0.217 255 Q C 1.282 177.371 176.000 0.148 0.000 0.988 255 Q CA 0.627 56.545 55.803 0.192 0.000 0.900 255 Q CB -0.496 28.302 28.738 0.099 0.000 0.947 255 Q HN 0.327 nan 8.270 nan 0.000 0.502 256 N N -0.587 118.188 118.700 0.124 0.000 2.422 256 N HA -0.022 4.724 4.740 0.011 0.000 0.181 256 N C -0.371 175.049 175.510 -0.150 0.000 1.080 256 N CA 0.279 53.291 53.050 -0.063 0.000 0.893 256 N CB 0.300 38.665 38.487 -0.204 0.000 0.973 256 N HN 0.271 nan 8.380 nan 0.000 0.456 257 Y N 0.412 120.821 120.300 0.180 0.000 2.342 257 Y HA 0.307 4.864 4.550 0.011 0.000 0.334 257 Y C 0.911 177.039 175.900 0.379 0.000 1.067 257 Y CA -0.827 57.440 58.100 0.278 0.000 1.128 257 Y CB 1.555 40.167 38.460 0.253 0.000 1.200 257 Y HN -0.203 nan 8.280 nan 0.000 0.464 258 T N -0.337 114.507 114.554 0.484 0.000 2.893 258 T HA 0.507 4.864 4.350 0.011 0.000 0.291 258 T C -1.110 173.612 174.700 0.037 0.000 1.028 258 T CA -0.843 61.406 62.100 0.248 0.000 0.995 258 T CB 1.236 70.170 68.868 0.110 0.000 1.051 258 T HN 0.814 nan 8.240 nan 0.000 0.470 259 c N 3.648 122.026 118.600 -0.370 0.000 2.329 259 c HA 0.825 5.401 4.570 0.011 0.000 0.329 259 c C 0.053 173.914 174.090 -0.383 0.000 1.275 259 c CA -0.634 55.225 56.329 -0.782 0.000 1.726 259 c CB 0.131 41.854 42.510 -1.312 0.000 2.291 259 c HN 1.152 nan 8.230 nan 0.000 0.514 260 R N 4.263 124.588 120.500 -0.292 0.000 2.494 260 R HA 0.767 5.114 4.340 0.011 0.000 0.305 260 R C -1.616 174.527 176.300 -0.262 0.000 0.959 260 R CA -0.396 55.547 56.100 -0.261 0.000 0.864 260 R CB 1.542 31.728 30.300 -0.190 0.000 1.159 260 R HN 0.675 nan 8.270 nan 0.000 0.446 261 V N 5.370 125.079 119.914 -0.341 0.000 2.448 261 V HA 0.408 4.535 4.120 0.011 0.000 0.295 261 V C -1.197 174.707 176.094 -0.317 0.000 1.025 261 V CA -0.707 61.462 62.300 -0.218 0.000 0.859 261 V CB 1.330 33.062 31.823 -0.151 0.000 0.988 261 V HN 0.656 nan 8.190 nan 0.000 0.431 262 Y N 3.535 123.793 120.300 -0.070 0.000 2.335 262 Y HA 0.754 5.311 4.550 0.012 0.000 0.338 262 Y C -0.025 175.859 175.900 -0.026 0.000 0.977 262 Y CA -0.618 57.455 58.100 -0.045 0.000 1.114 262 Y CB 1.575 40.000 38.460 -0.058 0.000 1.182 262 Y HN 0.791 nan 8.280 nan 0.000 0.463 263 H N 0.114 119.193 119.070 0.015 0.000 3.085 263 H HA 0.267 4.830 4.556 0.011 0.000 0.356 263 H C 0.072 175.406 175.328 0.009 0.000 1.178 263 H CA -0.744 55.285 56.048 -0.032 0.000 1.214 263 H CB 1.593 31.299 29.762 -0.093 0.000 1.881 263 H HN 0.721 nan 8.280 nan 0.000 0.538 264 E N 2.156 122.127 120.200 -0.382 0.000 2.267 264 E HA -0.108 4.248 4.350 0.011 0.000 0.197 264 E C 1.632 178.267 176.600 0.059 0.000 0.998 264 E CA 1.075 57.391 56.400 -0.141 0.000 0.830 264 E CB 0.156 29.739 29.700 -0.195 0.000 0.751 264 E HN 0.703 nan 8.360 nan 0.000 0.491 265 G N 0.646 109.624 108.800 0.298 0.000 2.551 265 G HA2 -0.014 3.953 3.960 0.011 0.000 0.216 265 G HA3 -0.014 3.953 3.960 0.011 0.000 0.216 265 G C 0.450 175.454 174.900 0.173 0.000 1.137 265 G CA -0.257 45.009 45.100 0.276 0.000 0.798 265 G HN -0.007 nan 8.290 nan 0.000 0.536 266 L N 1.841 123.161 121.223 0.162 0.000 2.416 266 L HA 0.257 4.603 4.340 0.011 0.000 0.272 266 L C -0.461 176.441 176.870 0.054 0.000 1.161 266 L CA -1.992 52.900 54.840 0.085 0.000 0.845 266 L CB 1.319 43.413 42.059 0.060 0.000 1.119 266 L HN -0.010 nan 8.230 nan 0.000 0.464 267 P HA -0.052 nan 4.420 nan 0.000 0.222 267 P C -0.453 176.855 177.300 0.014 0.000 1.153 267 P CA 0.667 63.782 63.100 0.026 0.000 0.798 267 P CB 0.499 32.213 31.700 0.022 0.000 0.796 268 E N -1.115 119.084 120.200 -0.001 0.000 2.390 268 E HA 0.511 4.868 4.350 0.011 0.000 0.280 268 E C -3.286 173.274 176.600 -0.065 0.000 0.992 268 E CA -2.615 53.773 56.400 -0.022 0.000 0.790 268 E CB 0.790 30.475 29.700 -0.024 0.000 1.248 268 E HN -0.256 nan 8.360 nan 0.000 0.447 269 P HA 0.021 nan 4.420 nan 0.000 0.267 269 P C -0.846 176.312 177.300 -0.237 0.000 1.200 269 P CA -0.373 62.549 63.100 -0.297 0.000 0.772 269 P CB 0.325 31.666 31.700 -0.598 0.000 0.855 270 L N 2.855 123.936 121.223 -0.236 0.000 2.371 270 L HA 0.335 4.682 4.340 0.011 0.000 0.272 270 L C 0.489 177.247 176.870 -0.187 0.000 1.124 270 L CA 1.010 55.756 54.840 -0.157 0.000 0.816 270 L CB 0.241 42.233 42.059 -0.112 0.000 1.129 270 L HN 0.358 nan 8.230 nan 0.000 0.448 271 T N 5.182 119.664 114.554 -0.121 0.000 2.879 271 T HA 0.768 5.124 4.350 0.011 0.000 0.290 271 T C -0.581 174.081 174.700 -0.063 0.000 0.993 271 T CA -0.538 61.498 62.100 -0.107 0.000 0.975 271 T CB 1.199 70.020 68.868 -0.079 0.000 0.981 271 T HN 0.530 nan 8.240 nan 0.000 0.439 272 L N 0.693 121.877 121.223 -0.065 0.000 2.630 272 L HA 0.933 5.279 4.340 0.011 0.000 0.258 272 L C -1.151 175.744 176.870 0.041 0.000 1.072 272 L CA -1.616 53.221 54.840 -0.006 0.000 0.885 272 L CB 2.291 44.357 42.059 0.011 0.000 1.502 272 L HN 0.749 nan 8.230 nan 0.000 0.406 273 R N -0.931 119.648 120.500 0.131 0.000 2.747 273 R HA 0.310 4.657 4.340 0.011 0.000 0.272 273 R C -1.540 174.969 176.300 0.349 0.000 1.032 273 R CA -0.923 55.344 56.100 0.277 0.000 0.896 273 R CB 0.977 31.429 30.300 0.253 0.000 1.253 273 R HN 0.891 nan 8.270 nan 0.000 0.461 274 W N 2.069 123.497 121.300 0.213 0.000 2.343 274 W HA -0.040 4.627 4.660 0.012 0.000 0.337 274 W C -0.509 176.051 176.519 0.070 0.000 1.320 274 W CA 0.773 58.198 57.345 0.133 0.000 1.290 274 W CB 0.854 30.362 29.460 0.080 0.000 1.206 274 W HN 0.782 nan 8.180 nan 0.000 0.565 275 E N 3.164 122.958 120.200 -0.677 0.000 3.078 275 E HA 0.383 4.740 4.350 0.011 0.000 0.233 275 E C 0.120 175.889 176.600 -1.385 0.000 0.746 275 E CA -0.327 55.600 56.400 -0.789 0.000 1.490 275 E CB 0.357 29.843 29.700 -0.356 0.000 1.807 275 E HN 0.405 nan 8.360 nan 0.000 0.463 276 R N 0.000 120.042 120.500 -0.763 0.000 2.786 276 R HA 0.000 4.347 4.340 0.011 0.000 0.208 276 R CA 0.000 55.753 56.100 -0.578 0.000 0.921 276 R CB 0.000 30.074 30.300 -0.377 0.000 0.687 276 R HN 0.000 nan 8.270 nan 0.000 0.535