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 1inq_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 TLRWE 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 3.968 3.960 0.013 0.000 0.244 1 G C 0.000 174.480 174.900 -0.700 0.000 0.946 1 G CA 0.000 44.939 45.100 -0.269 0.000 0.502 2 P HA 0.537 nan 4.420 nan 0.000 0.290 2 P C -1.158 175.590 177.300 -0.920 0.000 1.276 2 P CA 0.055 62.787 63.100 -0.614 0.000 0.808 2 P CB 1.526 33.012 31.700 -0.357 0.000 0.966 3 H N -0.391 118.475 119.070 -0.341 0.000 2.960 3 H HA 0.709 5.273 4.556 0.013 0.000 0.338 3 H C -0.348 174.902 175.328 -0.131 0.000 1.261 3 H CA -0.415 55.485 56.048 -0.248 0.000 1.136 3 H CB 2.021 31.586 29.762 -0.330 0.000 1.875 3 H HN 0.507 nan 8.280 nan 0.000 0.550 4 S N 0.452 116.195 115.700 0.071 0.000 2.552 4 S HA 0.549 5.027 4.470 0.013 0.000 0.272 4 S C -1.302 173.362 174.600 0.107 0.000 1.150 4 S CA -0.972 57.275 58.200 0.077 0.000 0.849 4 S CB 1.736 64.958 63.200 0.036 0.000 1.113 4 S HN 0.662 nan 8.310 nan 0.000 0.458 5 M N 1.524 121.223 119.600 0.165 0.000 2.457 5 M HA 0.788 5.276 4.480 0.013 0.000 0.300 5 M C -1.268 175.193 176.300 0.270 0.000 1.141 5 M CA -0.352 55.079 55.300 0.218 0.000 0.901 5 M CB 2.087 34.876 32.600 0.315 0.000 1.687 5 M HN 0.968 nan 8.290 nan 0.000 0.449 6 R N 2.027 122.685 120.500 0.264 0.000 2.604 6 R HA 0.506 4.854 4.340 0.013 0.000 0.270 6 R C -2.387 174.086 176.300 0.287 0.000 1.052 6 R CA -0.446 55.855 56.100 0.334 0.000 0.902 6 R CB 1.809 32.260 30.300 0.252 0.000 1.233 6 R HN 0.722 nan 8.270 nan 0.000 0.455 7 Y N 3.019 123.600 120.300 0.469 0.000 2.328 7 Y HA 0.485 5.043 4.550 0.012 0.000 0.336 7 Y C -0.831 175.422 175.900 0.588 0.000 0.960 7 Y CA -0.529 57.834 58.100 0.437 0.000 1.134 7 Y CB 1.348 39.989 38.460 0.301 0.000 1.166 7 Y HN 0.359 nan 8.280 nan 0.000 0.464 8 F N 2.710 122.852 119.950 0.320 0.000 2.388 8 F HA 0.420 4.956 4.527 0.016 0.000 0.358 8 F C 0.060 175.945 175.800 0.141 0.000 1.122 8 F CA -1.628 56.504 58.000 0.220 0.000 1.056 8 F CB 1.135 40.285 39.000 0.251 0.000 1.155 8 F HN 0.430 nan 8.300 nan 0.000 0.461 9 E N 1.191 121.518 120.200 0.212 0.000 2.199 9 E HA 0.590 4.947 4.350 0.013 0.000 0.269 9 E C -0.597 175.972 176.600 -0.052 0.000 0.899 9 E CA -0.838 55.576 56.400 0.024 0.000 0.772 9 E CB 2.288 32.064 29.700 0.126 0.000 1.155 9 E HN 0.528 nan 8.360 nan 0.000 0.408 10 T N -1.173 113.246 114.554 -0.225 0.000 2.916 10 T HA 0.766 5.124 4.350 0.013 0.000 0.298 10 T C -0.925 173.669 174.700 -0.176 0.000 1.031 10 T CA -0.921 61.108 62.100 -0.118 0.000 0.993 10 T CB 1.660 70.502 68.868 -0.044 0.000 1.045 10 T HN 0.437 nan 8.240 nan 0.000 0.454 11 A N 2.268 125.087 122.820 -0.002 0.000 2.353 11 A HA 0.797 5.125 4.320 0.013 0.000 0.299 11 A C -0.688 176.993 177.584 0.163 0.000 1.089 11 A CA -0.850 51.252 52.037 0.110 0.000 0.736 11 A CB 1.679 20.836 19.000 0.261 0.000 1.195 11 A HN 1.519 nan 8.150 nan 0.000 0.447 12 V N 3.499 123.485 119.914 0.121 0.000 2.487 12 V HA 0.764 4.891 4.120 0.013 0.000 0.298 12 V C 0.118 176.276 176.094 0.106 0.000 1.028 12 V CA 0.116 62.477 62.300 0.102 0.000 0.860 12 V CB 1.839 33.691 31.823 0.048 0.000 0.991 12 V HN 1.381 nan 8.190 nan 0.000 0.427 13 S N 7.504 123.277 115.700 0.123 0.000 2.646 13 S HA 0.786 5.263 4.470 0.013 0.000 0.276 13 S C -0.371 174.266 174.600 0.062 0.000 1.222 13 S CA -0.898 57.372 58.200 0.115 0.000 1.014 13 S CB 1.345 64.650 63.200 0.176 0.000 0.991 13 S HN 1.008 nan 8.310 nan 0.000 0.533 14 R N -0.236 120.294 120.500 0.050 0.000 2.725 14 R HA 0.562 4.910 4.340 0.013 0.000 0.277 14 R C -3.440 172.874 176.300 0.022 0.000 0.987 14 R CA -2.305 53.807 56.100 0.019 0.000 0.901 14 R CB 0.072 30.381 30.300 0.016 0.000 1.207 14 R HN 0.328 nan 8.270 nan 0.000 0.463 15 P HA 0.157 nan 4.420 nan 0.000 0.264 15 P C 0.122 177.431 177.300 0.013 0.000 1.193 15 P CA 0.976 64.082 63.100 0.010 0.000 0.763 15 P CB 0.727 32.425 31.700 -0.003 0.000 0.810 16 G N 1.457 110.268 108.800 0.018 0.000 2.265 16 G HA2 -0.130 3.838 3.960 0.013 0.000 0.246 16 G HA3 -0.130 3.838 3.960 0.013 0.000 0.246 16 G C -0.059 174.852 174.900 0.019 0.000 1.299 16 G CA -0.554 44.555 45.100 0.015 0.000 1.117 16 G HN 0.414 nan 8.290 nan 0.000 0.485 17 L N 1.586 122.819 121.223 0.016 0.000 2.556 17 L HA 0.269 4.617 4.340 0.013 0.000 0.226 17 L C 1.406 178.288 176.870 0.020 0.000 1.089 17 L CA 0.406 55.255 54.840 0.016 0.000 0.864 17 L CB -0.130 41.936 42.059 0.012 0.000 1.067 17 L HN 0.712 nan 8.230 nan 0.000 0.477 18 E N 1.113 121.325 120.200 0.020 0.000 2.481 18 E HA -0.020 4.338 4.350 0.013 0.000 0.263 18 E C -0.471 176.149 176.600 0.034 0.000 0.992 18 E CA -0.145 56.269 56.400 0.024 0.000 0.938 18 E CB 0.569 30.281 29.700 0.020 0.000 0.933 18 E HN 0.053 nan 8.360 nan 0.000 0.453 19 E N 2.604 122.827 120.200 0.039 0.000 2.369 19 E HA 0.211 4.569 4.350 0.013 0.000 0.255 19 E C -2.030 174.610 176.600 0.067 0.000 1.172 19 E CA -2.094 54.337 56.400 0.052 0.000 0.932 19 E CB -0.032 29.701 29.700 0.055 0.000 1.040 19 E HN 0.424 nan 8.360 nan 0.000 0.454 20 P HA 0.121 nan 4.420 nan 0.000 0.272 20 P C -0.386 176.984 177.300 0.117 0.000 1.223 20 P CA 0.006 63.171 63.100 0.109 0.000 0.784 20 P CB 0.516 32.303 31.700 0.145 0.000 0.923 21 R N 2.141 122.704 120.500 0.104 0.000 2.312 21 R HA 0.364 4.712 4.340 0.013 0.000 0.311 21 R C -1.428 174.954 176.300 0.137 0.000 1.004 21 R CA -0.578 55.581 56.100 0.097 0.000 0.902 21 R CB 0.273 30.598 30.300 0.041 0.000 1.073 21 R HN 0.480 nan 8.270 nan 0.000 0.457 22 Y N 5.636 125.957 120.300 0.035 0.000 2.341 22 Y HA 0.506 5.064 4.550 0.012 0.000 0.338 22 Y C -1.261 174.669 175.900 0.049 0.000 0.965 22 Y CA -0.887 57.215 58.100 0.003 0.000 1.108 22 Y CB 1.060 39.537 38.460 0.029 0.000 1.180 22 Y HN 0.498 nan 8.280 nan 0.000 0.458 23 I N 5.192 125.384 120.570 -0.630 0.000 2.498 23 I HA 0.353 4.530 4.170 0.013 0.000 0.290 23 I C -0.821 174.901 176.117 -0.658 0.000 1.032 23 I CA -0.779 60.225 61.300 -0.493 0.000 1.073 23 I CB 2.093 39.957 38.000 -0.226 0.000 1.251 23 I HN 0.585 nan 8.210 nan 0.000 0.426 24 S N 5.584 121.023 115.700 -0.434 0.000 2.561 24 S HA 0.741 5.218 4.470 0.013 0.000 0.303 24 S C -1.035 173.587 174.600 0.036 0.000 1.110 24 S CA -0.447 57.649 58.200 -0.173 0.000 1.034 24 S CB 1.322 64.489 63.200 -0.056 0.000 1.010 24 S HN 0.307 nan 8.310 nan 0.000 0.482 25 V N 3.950 123.924 119.914 0.099 0.000 2.531 25 V HA 0.755 4.883 4.120 0.013 0.000 0.301 25 V C 0.779 176.761 176.094 -0.188 0.000 1.034 25 V CA -0.634 61.623 62.300 -0.071 0.000 0.865 25 V CB 1.586 33.326 31.823 -0.138 0.000 0.995 25 V HN 0.955 nan 8.190 nan 0.000 0.424 26 G N 2.723 111.223 108.800 -0.500 0.000 2.389 26 G HA2 0.695 4.662 3.960 0.013 0.000 0.328 26 G HA3 0.695 4.662 3.960 0.013 0.000 0.328 26 G C -1.701 172.893 174.900 -0.511 0.000 1.133 26 G CA -0.309 44.308 45.100 -0.805 0.000 0.891 26 G HN 0.479 nan 8.290 nan 0.000 0.485 27 Y N -0.531 119.796 120.300 0.045 0.000 2.553 27 Y HA 0.588 5.147 4.550 0.015 0.000 0.347 27 Y C -0.260 175.682 175.900 0.069 0.000 1.019 27 Y CA -0.958 57.227 58.100 0.142 0.000 1.032 27 Y CB 2.846 41.236 38.460 -0.118 0.000 1.284 27 Y HN 0.385 nan 8.280 nan 0.000 0.466 28 V N 1.993 121.990 119.914 0.139 0.000 2.569 28 V HA 0.273 4.400 4.120 0.013 0.000 0.301 28 V C -1.033 175.118 176.094 0.094 0.000 1.044 28 V CA -1.250 61.042 62.300 -0.014 0.000 0.874 28 V CB 1.544 33.228 31.823 -0.233 0.000 1.002 28 V HN 0.904 nan 8.190 nan 0.000 0.424 29 D N 4.399 124.845 120.400 0.077 0.000 2.708 29 D HA -0.189 4.459 4.640 0.013 0.000 0.236 29 D C 0.824 177.167 176.300 0.072 0.000 1.146 29 D CA 1.249 55.287 54.000 0.064 0.000 0.662 29 D CB -0.844 40.012 40.800 0.093 0.000 1.059 29 D HN 0.873 nan 8.370 nan 0.000 0.428 30 N N -2.073 116.663 118.700 0.061 0.000 2.753 30 N HA -0.236 4.511 4.740 0.013 0.000 0.251 30 N C -0.052 175.600 175.510 0.235 0.000 1.097 30 N CA 1.092 54.159 53.050 0.029 0.000 0.786 30 N CB -0.466 37.986 38.487 -0.058 0.000 1.137 30 N HN 0.422 nan 8.380 nan 0.000 0.566 31 K N 2.055 122.650 120.400 0.326 0.000 2.358 31 K HA 0.216 4.544 4.320 0.013 0.000 0.260 31 K C -0.243 176.534 176.600 0.294 0.000 0.956 31 K CA -0.301 56.191 56.287 0.342 0.000 0.834 31 K CB 1.206 33.904 32.500 0.330 0.000 1.102 31 K HN 0.227 nan 8.250 nan 0.000 0.431 32 E N 3.724 123.992 120.200 0.114 0.000 2.465 32 E HA -0.101 4.256 4.350 0.013 0.000 0.260 32 E C -0.015 176.559 176.600 -0.042 0.000 0.980 32 E CA 0.307 56.548 56.400 -0.266 0.000 0.927 32 E CB 0.215 29.733 29.700 -0.304 0.000 0.934 32 E HN 0.519 nan 8.360 nan 0.000 0.459 33 F N 3.614 123.358 119.950 -0.344 0.000 2.834 33 F HA 0.250 4.784 4.527 0.012 0.000 0.332 33 F C -0.577 175.047 175.800 -0.292 0.000 1.056 33 F CA -0.232 57.536 58.000 -0.387 0.000 1.178 33 F CB 0.093 38.786 39.000 -0.512 0.000 1.037 33 F HN 0.146 nan 8.300 nan 0.000 0.580 34 V N -0.410 119.025 119.914 -0.798 0.000 3.114 34 V HA 0.796 4.924 4.120 0.013 0.000 0.308 34 V C -0.988 175.015 176.094 -0.152 0.000 1.168 34 V CA -1.230 60.821 62.300 -0.415 0.000 1.015 34 V CB 1.913 33.415 31.823 -0.536 0.000 1.050 34 V HN 0.456 nan 8.190 nan 0.000 0.433 35 R N 1.624 122.199 120.500 0.125 0.000 2.594 35 R HA 0.703 5.051 4.340 0.013 0.000 0.265 35 R C -2.584 173.734 176.300 0.029 0.000 1.070 35 R CA -0.484 55.648 56.100 0.053 0.000 0.909 35 R CB 2.238 32.487 30.300 -0.085 0.000 1.243 35 R HN 0.944 nan 8.270 nan 0.000 0.455 36 F N 3.144 122.883 119.950 -0.352 0.000 2.556 36 F HA 0.538 5.072 4.527 0.012 0.000 0.314 36 F C -1.613 173.988 175.800 -0.332 0.000 1.106 36 F CA -0.579 57.126 58.000 -0.492 0.000 0.911 36 F CB 2.125 40.486 39.000 -1.065 0.000 1.190 36 F HN 0.491 nan 8.300 nan 0.000 0.448 37 D N 2.774 122.644 120.400 -0.883 0.000 2.763 37 D HA 0.143 4.791 4.640 0.013 0.000 0.235 37 D C 0.270 176.193 176.300 -0.629 0.000 1.334 37 D CA 0.032 53.728 54.000 -0.506 0.000 0.950 37 D CB 2.076 42.690 40.800 -0.310 0.000 1.433 37 D HN 0.566 nan 8.370 nan 0.000 0.580 38 S N 2.314 117.853 115.700 -0.269 0.000 2.507 38 S HA -0.130 4.348 4.470 0.013 0.000 0.235 38 S C 1.058 175.601 174.600 -0.095 0.000 0.988 38 S CA 0.702 58.849 58.200 -0.088 0.000 0.944 38 S CB 0.172 63.512 63.200 0.232 0.000 0.762 38 S HN 0.335 nan 8.310 nan 0.000 0.526 39 D N 2.024 122.353 120.400 -0.119 0.000 2.323 39 D HA 0.361 5.009 4.640 0.013 0.000 0.209 39 D C 1.007 177.241 176.300 -0.111 0.000 0.973 39 D CA 0.635 54.583 54.000 -0.087 0.000 0.874 39 D CB -0.160 40.596 40.800 -0.075 0.000 0.930 39 D HN 0.621 nan 8.370 nan 0.000 0.521 40 A N 0.546 123.263 122.820 -0.173 0.000 2.448 40 A HA 0.034 4.362 4.320 0.013 0.000 0.239 40 A C 1.351 178.864 177.584 -0.119 0.000 1.080 40 A CA -0.105 51.836 52.037 -0.160 0.000 0.779 40 A CB 0.297 19.163 19.000 -0.224 0.000 1.026 40 A HN 0.106 nan 8.150 nan 0.000 0.499 41 E N 0.683 120.828 120.200 -0.093 0.000 2.033 41 E HA -0.178 4.180 4.350 0.013 0.000 0.199 41 E C -0.065 176.499 176.600 -0.059 0.000 1.011 41 E CA 1.372 57.733 56.400 -0.064 0.000 0.815 41 E CB -0.060 29.607 29.700 -0.055 0.000 0.755 41 E HN 0.619 nan 8.360 nan 0.000 0.451 42 N N 1.355 120.013 118.700 -0.070 0.000 2.851 42 N HA 0.207 4.955 4.740 0.013 0.000 0.248 42 N C -2.697 172.762 175.510 -0.085 0.000 1.221 42 N CA -1.150 51.870 53.050 -0.050 0.000 0.847 42 N CB 1.480 39.950 38.487 -0.028 0.000 1.150 42 N HN -0.061 nan 8.380 nan 0.000 0.507 43 P HA -0.023 nan 4.420 nan 0.000 0.256 43 P C -0.173 177.062 177.300 -0.108 0.000 1.173 43 P CA 0.715 63.629 63.100 -0.309 0.000 0.768 43 P CB 0.509 32.061 31.700 -0.247 0.000 0.758 44 R N 2.831 123.213 120.500 -0.196 0.000 2.663 44 R HA 0.314 4.661 4.340 0.013 0.000 0.267 44 R C -1.196 175.244 176.300 0.235 0.000 1.038 44 R CA -0.821 55.389 56.100 0.182 0.000 0.886 44 R CB 0.951 31.322 30.300 0.117 0.000 1.249 44 R HN 0.248 nan 8.270 nan 0.000 0.463 45 Y N 1.670 122.237 120.300 0.445 0.000 2.425 45 Y HA 0.123 4.681 4.550 0.012 0.000 0.331 45 Y C 0.302 176.348 175.900 0.244 0.000 1.157 45 Y CA 0.684 59.024 58.100 0.400 0.000 1.372 45 Y CB 0.921 39.640 38.460 0.433 0.000 1.253 45 Y HN 0.322 nan 8.280 nan 0.000 0.536 46 E N 5.442 125.805 120.200 0.272 0.000 2.288 46 E HA 0.316 4.674 4.350 0.013 0.000 0.268 46 E C -2.736 173.816 176.600 -0.079 0.000 0.885 46 E CA -2.251 54.085 56.400 -0.107 0.000 0.767 46 E CB 1.795 31.410 29.700 -0.142 0.000 1.220 46 E HN 0.304 nan 8.360 nan 0.000 0.427 47 P HA 0.218 nan 4.420 nan 0.000 0.271 47 P C 0.085 177.291 177.300 -0.156 0.000 1.218 47 P CA -0.301 62.737 63.100 -0.103 0.000 0.780 47 P CB 1.032 32.633 31.700 -0.165 0.000 0.901 48 R N 0.473 120.865 120.500 -0.180 0.000 2.549 48 R HA 0.513 4.860 4.340 0.013 0.000 0.361 48 R C -0.101 176.084 176.300 -0.192 0.000 0.969 48 R CA -0.399 55.597 56.100 -0.173 0.000 1.158 48 R CB 0.399 30.594 30.300 -0.175 0.000 1.456 48 R HN 0.576 nan 8.270 nan 0.000 0.540 49 A N 0.737 123.381 122.820 -0.293 0.000 2.437 49 A HA 0.579 4.906 4.320 0.013 0.000 0.293 49 A C -2.298 175.061 177.584 -0.374 0.000 1.038 49 A CA -1.156 50.658 52.037 -0.370 0.000 0.708 49 A CB 1.825 20.423 19.000 -0.671 0.000 1.251 49 A HN -0.166 nan 8.150 nan 0.000 0.409 50 P HA -0.233 nan 4.420 nan 0.000 0.219 50 P C 1.519 178.849 177.300 0.051 0.000 1.158 50 P CA 2.410 65.496 63.100 -0.023 0.000 0.895 50 P CB -0.133 31.603 31.700 0.060 0.000 0.792 51 W N -2.428 118.921 121.300 0.081 0.000 2.424 51 W HA -0.051 4.616 4.660 0.012 0.000 0.264 51 W C 0.963 177.564 176.519 0.136 0.000 1.229 51 W CA 0.635 58.037 57.345 0.095 0.000 1.208 51 W CB -1.586 27.925 29.460 0.084 0.000 1.127 51 W HN -0.027 nan 8.180 nan 0.000 0.588 52 M N 1.354 120.899 119.600 -0.091 0.000 2.595 52 M HA -0.011 4.477 4.480 0.013 0.000 0.248 52 M C 1.380 177.830 176.300 0.251 0.000 1.119 52 M CA 0.829 56.159 55.300 0.050 0.000 1.079 52 M CB -0.841 31.701 32.600 -0.097 0.000 1.472 52 M HN 0.141 nan 8.290 nan 0.000 0.501 53 E N -0.033 120.268 120.200 0.167 0.000 2.409 53 E HA -0.163 4.195 4.350 0.013 0.000 0.198 53 E C 1.771 178.500 176.600 0.216 0.000 1.024 53 E CA 0.541 57.043 56.400 0.170 0.000 0.861 53 E CB 0.025 29.771 29.700 0.076 0.000 0.788 53 E HN 0.582 nan 8.360 nan 0.000 0.521 54 Q N 0.668 120.598 119.800 0.218 0.000 2.170 54 Q HA -0.095 4.253 4.340 0.013 0.000 0.203 54 Q C 0.194 176.304 176.000 0.183 0.000 0.976 54 Q CA 0.622 56.538 55.803 0.188 0.000 0.858 54 Q CB 0.127 28.981 28.738 0.193 0.000 0.907 54 Q HN 0.211 nan 8.270 nan 0.000 0.433 55 E N 1.000 121.312 120.200 0.187 0.000 2.376 55 E HA 0.107 4.465 4.350 0.013 0.000 0.266 55 E C 0.155 176.923 176.600 0.280 0.000 1.009 55 E CA 0.156 56.590 56.400 0.058 0.000 0.902 55 E CB 0.579 29.961 29.700 -0.530 0.000 0.972 55 E HN 0.197 nan 8.360 nan 0.000 0.439 56 G N 3.464 112.388 108.800 0.206 0.000 2.651 56 G HA2 0.128 4.096 3.960 0.013 0.000 0.260 56 G HA3 0.128 4.096 3.960 0.013 0.000 0.260 56 G C -1.231 173.903 174.900 0.391 0.000 1.216 56 G CA -0.890 44.373 45.100 0.272 0.000 0.913 56 G HN 0.327 nan 8.290 nan 0.000 0.535 57 P HA -0.134 nan 4.420 nan 0.000 0.221 57 P C 1.140 178.622 177.300 0.303 0.000 1.145 57 P CA 1.203 64.543 63.100 0.399 0.000 0.795 57 P CB 0.316 32.165 31.700 0.247 0.000 0.775 58 E N -0.939 119.394 120.200 0.221 0.000 2.150 58 E HA -0.201 4.157 4.350 0.013 0.000 0.193 58 E C 2.058 178.737 176.600 0.133 0.000 0.985 58 E CA 0.543 57.039 56.400 0.160 0.000 0.814 58 E CB -0.440 29.342 29.700 0.137 0.000 0.752 58 E HN 0.178 nan 8.360 nan 0.000 0.466 59 Y N -0.401 119.882 120.300 -0.028 0.000 2.163 59 Y HA -0.219 4.338 4.550 0.013 0.000 0.288 59 Y C 1.538 177.263 175.900 -0.291 0.000 1.136 59 Y CA 1.993 59.961 58.100 -0.221 0.000 1.147 59 Y CB -0.595 37.634 38.460 -0.385 0.000 0.987 59 Y HN 0.090 nan 8.280 nan 0.000 0.509 60 W N 0.607 122.075 121.300 0.280 0.000 2.363 60 W HA -0.109 4.558 4.660 0.012 0.000 0.296 60 W C 2.434 178.994 176.519 0.070 0.000 1.212 60 W CA 1.288 58.734 57.345 0.169 0.000 1.260 60 W CB -0.468 29.123 29.460 0.218 0.000 1.131 60 W HN 0.130 nan 8.180 nan 0.000 0.530 61 E N 1.007 121.353 120.200 0.243 0.000 2.047 61 E HA -0.205 4.153 4.350 0.013 0.000 0.191 61 E C 2.165 178.797 176.600 0.054 0.000 0.987 61 E CA 1.573 58.065 56.400 0.154 0.000 0.799 61 E CB -0.319 29.459 29.700 0.130 0.000 0.752 61 E HN 0.130 nan 8.360 nan 0.000 0.449 62 R N 0.152 120.631 120.500 -0.035 0.000 2.080 62 R HA -0.170 4.177 4.340 0.013 0.000 0.236 62 R C 2.099 178.299 176.300 -0.167 0.000 1.137 62 R CA 1.798 57.833 56.100 -0.109 0.000 0.943 62 R CB -0.197 30.005 30.300 -0.163 0.000 0.846 62 R HN 0.134 nan 8.270 nan 0.000 0.431 63 E N -0.161 119.847 120.200 -0.320 0.000 2.085 63 E HA -0.158 4.200 4.350 0.013 0.000 0.194 63 E C 2.009 178.675 176.600 0.110 0.000 0.994 63 E CA 1.866 58.067 56.400 -0.332 0.000 0.801 63 E CB -0.458 28.795 29.700 -0.745 0.000 0.743 63 E HN 0.414 nan 8.360 nan 0.000 0.453 64 T N 1.807 116.497 114.554 0.226 0.000 2.746 64 T HA -0.131 4.227 4.350 0.013 0.000 0.267 64 T C 1.772 176.519 174.700 0.079 0.000 1.039 64 T CA 1.017 63.285 62.100 0.280 0.000 1.142 64 T CB -0.031 69.025 68.868 0.313 0.000 0.866 64 T HN 0.073 nan 8.240 nan 0.000 0.444 65 Q N 1.070 120.896 119.800 0.043 0.000 2.119 65 Q HA 0.015 4.362 4.340 0.013 0.000 0.201 65 Q C 2.324 178.291 176.000 -0.056 0.000 0.972 65 Q CA 1.107 56.909 55.803 -0.002 0.000 0.847 65 Q CB -0.222 28.517 28.738 0.002 0.000 0.903 65 Q HN 0.531 nan 8.270 nan 0.000 0.433 66 K N 0.398 120.756 120.400 -0.070 0.000 2.057 66 K HA -0.070 4.258 4.320 0.013 0.000 0.207 66 K C 2.051 178.570 176.600 -0.135 0.000 1.049 66 K CA 1.199 57.426 56.287 -0.101 0.000 0.931 66 K CB -0.132 32.290 32.500 -0.131 0.000 0.714 66 K HN 0.123 nan 8.250 nan 0.000 0.440 67 A N 1.608 124.322 122.820 -0.177 0.000 1.930 67 A HA -0.170 4.157 4.320 0.013 0.000 0.217 67 A C 1.999 179.261 177.584 -0.538 0.000 1.175 67 A CA 1.498 53.250 52.037 -0.475 0.000 0.627 67 A CB -0.227 18.047 19.000 -1.210 0.000 0.815 67 A HN 0.079 nan 8.150 nan 0.000 0.443 68 K N -0.199 120.010 120.400 -0.318 0.000 2.097 68 K HA -0.044 4.284 4.320 0.013 0.000 0.206 68 K C 1.943 178.462 176.600 -0.135 0.000 1.049 68 K CA 1.294 57.493 56.287 -0.147 0.000 0.933 68 K CB -0.684 31.802 32.500 -0.025 0.000 0.717 68 K HN 0.425 nan 8.250 nan 0.000 0.442 69 G N -0.069 108.655 108.800 -0.128 0.000 2.402 69 G HA2 -0.229 3.739 3.960 0.013 0.000 0.216 69 G HA3 -0.229 3.739 3.960 0.013 0.000 0.216 69 G C 1.321 176.179 174.900 -0.069 0.000 1.162 69 G CA 0.257 45.313 45.100 -0.073 0.000 0.777 69 G HN 0.196 nan 8.290 nan 0.000 0.539 70 Q N 0.258 119.941 119.800 -0.194 0.000 2.124 70 Q HA -0.095 4.253 4.340 0.013 0.000 0.202 70 Q C 2.295 178.143 176.000 -0.252 0.000 0.977 70 Q CA 1.293 56.979 55.803 -0.194 0.000 0.850 70 Q CB -0.372 28.144 28.738 -0.369 0.000 0.901 70 Q HN 0.714 nan 8.270 nan 0.000 0.429 71 E N 0.024 119.878 120.200 -0.578 0.000 2.058 71 E HA -0.212 4.146 4.350 0.013 0.000 0.194 71 E C 1.905 178.512 176.600 0.011 0.000 0.997 71 E CA 0.977 57.163 56.400 -0.356 0.000 0.801 71 E CB 0.310 29.915 29.700 -0.158 0.000 0.746 71 E HN 0.261 nan 8.360 nan 0.000 0.450 72 Q N -0.385 119.432 119.800 0.028 0.000 2.046 72 Q HA -0.188 4.159 4.340 0.013 0.000 0.200 72 Q C 1.829 177.907 176.000 0.129 0.000 0.975 72 Q CA 1.406 57.251 55.803 0.069 0.000 0.836 72 Q CB -0.867 27.897 28.738 0.043 0.000 0.896 72 Q HN 0.481 nan 8.270 nan 0.000 0.428 73 W N 0.724 122.005 121.300 -0.031 0.000 2.318 73 W HA -0.261 4.405 4.660 0.010 0.000 0.313 73 W C 1.816 178.297 176.519 -0.064 0.000 1.221 73 W CA 1.635 58.945 57.345 -0.058 0.000 1.266 73 W CB -0.433 28.983 29.460 -0.074 0.000 1.150 73 W HN 0.071 nan 8.180 nan 0.000 0.496 74 F N 0.122 120.311 119.950 0.399 0.000 2.186 74 F HA -0.120 4.413 4.527 0.010 0.000 0.299 74 F C 2.695 178.519 175.800 0.040 0.000 1.090 74 F CA 2.104 60.278 58.000 0.290 0.000 1.307 74 F CB -0.993 38.229 39.000 0.370 0.000 1.019 74 F HN -0.178 nan 8.300 nan 0.000 0.489 75 R N 0.312 120.926 120.500 0.191 0.000 2.083 75 R HA -0.152 4.196 4.340 0.013 0.000 0.237 75 R C 2.056 178.319 176.300 -0.062 0.000 1.137 75 R CA 1.784 57.926 56.100 0.070 0.000 0.951 75 R CB -0.567 29.767 30.300 0.056 0.000 0.851 75 R HN 0.156 nan 8.270 nan 0.000 0.434 76 V N 0.198 120.023 119.914 -0.148 0.000 2.307 76 V HA -0.210 3.917 4.120 0.013 0.000 0.245 76 V C 2.251 178.112 176.094 -0.388 0.000 1.045 76 V CA 2.143 64.289 62.300 -0.257 0.000 1.024 76 V CB -0.360 31.282 31.823 -0.302 0.000 0.651 76 V HN 0.381 nan 8.190 nan 0.000 0.449 77 S N -0.064 115.294 115.700 -0.570 0.000 2.382 77 S HA -0.100 4.377 4.470 0.013 0.000 0.228 77 S C 1.928 176.234 174.600 -0.490 0.000 1.027 77 S CA 1.350 59.140 58.200 -0.683 0.000 0.991 77 S CB -0.362 62.206 63.200 -1.053 0.000 0.823 77 S HN 0.431 nan 8.310 nan 0.000 0.469 78 L N 1.006 122.064 121.223 -0.275 0.000 2.046 78 L HA -0.129 4.219 4.340 0.013 0.000 0.208 78 L C 2.775 179.495 176.870 -0.250 0.000 1.077 78 L CA 1.337 56.071 54.840 -0.176 0.000 0.747 78 L CB -0.356 41.717 42.059 0.023 0.000 0.896 78 L HN 0.259 nan 8.230 nan 0.000 0.432 79 R N 0.375 120.738 120.500 -0.228 0.000 2.073 79 R HA -0.172 4.175 4.340 0.013 0.000 0.234 79 R C 2.002 178.102 176.300 -0.334 0.000 1.134 79 R CA 2.020 57.987 56.100 -0.222 0.000 0.952 79 R CB -0.267 29.931 30.300 -0.170 0.000 0.850 79 R HN 0.495 nan 8.270 nan 0.000 0.433 80 N N 0.242 118.670 118.700 -0.453 0.000 2.069 80 N HA -0.187 4.560 4.740 0.013 0.000 0.191 80 N C 1.902 176.820 175.510 -0.987 0.000 1.031 80 N CA 1.360 54.004 53.050 -0.676 0.000 0.852 80 N CB -0.131 37.917 38.487 -0.732 0.000 1.018 80 N HN 0.196 nan 8.380 nan 0.000 0.423 81 L N 1.051 121.757 121.223 -0.862 0.000 2.079 81 L HA -0.168 4.180 4.340 0.013 0.000 0.210 81 L C 2.196 178.858 176.870 -0.347 0.000 1.081 81 L CA 0.870 55.265 54.840 -0.742 0.000 0.752 81 L CB -0.458 41.026 42.059 -0.958 0.000 0.896 81 L HN 0.266 nan 8.230 nan 0.000 0.433 82 L N -0.545 120.491 121.223 -0.312 0.000 2.079 82 L HA -0.169 4.179 4.340 0.013 0.000 0.210 82 L C 2.599 179.418 176.870 -0.085 0.000 1.081 82 L CA 1.381 56.119 54.840 -0.170 0.000 0.752 82 L CB -0.987 40.960 42.059 -0.186 0.000 0.896 82 L HN 0.325 nan 8.230 nan 0.000 0.433 83 G N -1.241 107.462 108.800 -0.163 0.000 2.394 83 G HA2 -0.243 3.725 3.960 0.013 0.000 0.215 83 G HA3 -0.243 3.725 3.960 0.013 0.000 0.215 83 G C 1.284 176.215 174.900 0.052 0.000 1.165 83 G CA 0.229 45.288 45.100 -0.068 0.000 0.784 83 G HN 0.191 nan 8.290 nan 0.000 0.535 84 Y N 0.012 120.232 120.300 -0.134 0.000 2.207 84 Y HA -0.043 4.513 4.550 0.010 0.000 0.287 84 Y C 2.039 177.774 175.900 -0.275 0.000 1.156 84 Y CA 0.017 57.975 58.100 -0.238 0.000 1.182 84 Y CB -0.941 37.309 38.460 -0.351 0.000 0.979 84 Y HN 0.311 nan 8.280 nan 0.000 0.521 85 Y N 0.232 120.602 120.300 0.117 0.000 2.470 85 Y HA 0.131 4.689 4.550 0.013 0.000 0.284 85 Y C 0.463 176.401 175.900 0.063 0.000 1.188 85 Y CA -0.431 57.730 58.100 0.101 0.000 1.269 85 Y CB -0.524 38.026 38.460 0.149 0.000 1.094 85 Y HN 0.107 nan 8.280 nan 0.000 0.518 86 N N 1.348 120.129 118.700 0.134 0.000 2.727 86 N HA -0.231 4.517 4.740 0.013 0.000 0.249 86 N C -0.783 174.782 175.510 0.092 0.000 1.048 86 N CA 0.821 53.923 53.050 0.087 0.000 0.714 86 N CB -1.225 37.306 38.487 0.073 0.000 0.959 86 N HN 0.555 nan 8.380 nan 0.000 0.544 87 Q N -0.193 119.660 119.800 0.088 0.000 2.230 87 Q HA 0.487 4.835 4.340 0.013 0.000 0.253 87 Q C 0.090 176.113 176.000 0.040 0.000 0.919 87 Q CA -0.409 55.437 55.803 0.073 0.000 0.908 87 Q CB 1.416 30.186 28.738 0.054 0.000 1.245 87 Q HN 0.071 nan 8.270 nan 0.000 0.437 88 S N 0.650 116.387 115.700 0.061 0.000 2.624 88 S HA 0.495 4.973 4.470 0.013 0.000 0.263 88 S C -0.175 174.464 174.600 0.065 0.000 1.287 88 S CA -0.679 57.551 58.200 0.050 0.000 0.990 88 S CB 0.903 64.134 63.200 0.051 0.000 0.950 88 S HN 0.696 nan 8.310 nan 0.000 0.561 89 A N 0.094 122.943 122.820 0.049 0.000 2.287 89 A HA 0.615 4.943 4.320 0.013 0.000 0.273 89 A C 1.225 178.855 177.584 0.076 0.000 1.091 89 A CA 0.086 52.158 52.037 0.059 0.000 0.817 89 A CB -0.688 18.331 19.000 0.032 0.000 1.069 89 A HN 1.786 nan 8.150 nan 0.000 0.492 90 G N -1.024 107.826 108.800 0.083 0.000 2.130 90 G HA2 0.185 4.153 3.960 0.013 0.000 0.216 90 G HA3 0.185 4.153 3.960 0.013 0.000 0.216 90 G C 0.597 175.529 174.900 0.054 0.000 0.999 90 G CA 0.489 45.624 45.100 0.059 0.000 0.686 90 G HN 1.873 nan 8.290 nan 0.000 0.515 91 G N -1.022 107.837 108.800 0.097 0.000 2.932 91 G HA2 0.731 4.699 3.960 0.013 0.000 0.283 91 G HA3 0.731 4.699 3.960 0.013 0.000 0.283 91 G C -0.380 174.389 174.900 -0.218 0.000 1.336 91 G CA 0.221 45.300 45.100 -0.036 0.000 1.056 91 G HN 0.802 nan 8.290 nan 0.000 0.522 92 S N -0.068 115.349 115.700 -0.472 0.000 2.475 92 S HA 0.659 5.137 4.470 0.013 0.000 0.298 92 S C -0.966 173.152 174.600 -0.803 0.000 1.119 92 S CA -0.580 57.379 58.200 -0.402 0.000 1.085 92 S CB 0.964 64.031 63.200 -0.222 0.000 1.028 92 S HN 0.524 nan 8.310 nan 0.000 0.489 93 H N 0.683 119.745 119.070 -0.014 0.000 2.928 93 H HA 0.554 5.117 4.556 0.011 0.000 0.371 93 H C -0.883 174.442 175.328 -0.005 0.000 1.186 93 H CA -0.585 55.435 56.048 -0.047 0.000 1.134 93 H CB 2.068 31.870 29.762 0.066 0.000 1.824 93 H HN 0.472 nan 8.280 nan 0.000 0.554 94 T N 2.359 116.937 114.554 0.041 0.000 2.881 94 T HA 0.339 4.696 4.350 0.013 0.000 0.290 94 T C -0.771 174.055 174.700 0.211 0.000 1.000 94 T CA -0.622 61.535 62.100 0.094 0.000 0.978 94 T CB 1.694 70.569 68.868 0.011 0.000 0.997 94 T HN 0.202 nan 8.240 nan 0.000 0.443 95 L N 3.228 124.649 121.223 0.330 0.000 2.362 95 L HA 0.645 4.993 4.340 0.013 0.000 0.275 95 L C -0.844 176.289 176.870 0.438 0.000 0.998 95 L CA -0.151 54.967 54.840 0.463 0.000 0.820 95 L CB 1.781 44.178 42.059 0.564 0.000 1.270 95 L HN 0.667 nan 8.230 nan 0.000 0.415 96 Q N 3.178 123.228 119.800 0.418 0.000 2.423 96 Q HA 0.631 4.979 4.340 0.013 0.000 0.278 96 Q C -1.616 174.567 176.000 0.305 0.000 1.097 96 Q CA -0.713 55.267 55.803 0.295 0.000 0.809 96 Q CB 2.831 31.642 28.738 0.123 0.000 1.391 96 Q HN 0.638 nan 8.270 nan 0.000 0.428 97 Q N 1.605 121.488 119.800 0.138 0.000 2.345 97 Q HA 0.605 4.952 4.340 0.013 0.000 0.275 97 Q C -1.810 174.095 176.000 -0.158 0.000 1.063 97 Q CA -0.472 55.245 55.803 -0.143 0.000 0.819 97 Q CB 2.027 30.680 28.738 -0.143 0.000 1.356 97 Q HN 0.634 nan 8.270 nan 0.000 0.418 98 M N 2.118 121.580 119.600 -0.229 0.000 2.263 98 M HA 0.515 5.003 4.480 0.013 0.000 0.295 98 M C -1.331 174.984 176.300 0.024 0.000 1.028 98 M CA -0.508 54.709 55.300 -0.138 0.000 0.921 98 M CB 2.446 34.851 32.600 -0.325 0.000 1.601 98 M HN 0.585 nan 8.290 nan 0.000 0.440 99 S N 0.936 116.762 115.700 0.210 0.000 2.595 99 S HA 1.026 5.504 4.470 0.013 0.000 0.281 99 S C -0.327 174.525 174.600 0.419 0.000 1.117 99 S CA -0.718 57.637 58.200 0.259 0.000 0.873 99 S CB 2.451 65.764 63.200 0.188 0.000 1.108 99 S HN 1.088 nan 8.310 nan 0.000 0.477 100 G N -0.280 108.797 108.800 0.462 0.000 2.362 100 G HA2 0.407 4.375 3.960 0.013 0.000 0.288 100 G HA3 0.407 4.375 3.960 0.013 0.000 0.288 100 G C -1.125 174.039 174.900 0.440 0.000 1.305 100 G CA -0.173 45.216 45.100 0.482 0.000 0.910 100 G HN 1.583 nan 8.290 nan 0.000 0.518 101 c N -1.148 117.668 118.600 0.361 0.000 2.889 101 c HA 0.915 5.493 4.570 0.013 0.000 0.307 101 c C -1.195 173.054 174.090 0.265 0.000 1.251 101 c CA -1.190 55.319 56.329 0.299 0.000 1.593 101 c CB 1.757 44.376 42.510 0.183 0.000 2.104 101 c HN 0.751 nan 8.230 nan 0.000 0.476 102 D N 1.120 121.667 120.400 0.245 0.000 2.505 102 D HA 0.688 5.335 4.640 0.013 0.000 0.249 102 D C -0.665 175.684 176.300 0.081 0.000 1.082 102 D CA -0.069 54.029 54.000 0.163 0.000 0.839 102 D CB 1.727 42.660 40.800 0.221 0.000 1.317 102 D HN 0.597 nan 8.370 nan 0.000 0.497 103 L N 1.279 122.510 121.223 0.013 0.000 2.334 103 L HA 0.655 5.003 4.340 0.013 0.000 0.275 103 L C 1.329 178.138 176.870 -0.102 0.000 1.036 103 L CA -0.817 54.008 54.840 -0.025 0.000 0.807 103 L CB 1.682 43.703 42.059 -0.064 0.000 1.231 103 L HN 0.341 nan 8.230 nan 0.000 0.438 104 G N -0.048 108.708 108.800 -0.074 0.000 2.535 104 G HA2 0.218 4.185 3.960 0.013 0.000 0.282 104 G HA3 0.218 4.185 3.960 0.013 0.000 0.282 104 G C 0.901 175.690 174.900 -0.186 0.000 1.350 104 G CA 0.158 45.200 45.100 -0.096 0.000 1.039 104 G HN 0.716 nan 8.290 nan 0.000 0.509 105 S N -0.380 115.242 115.700 -0.130 0.000 2.423 105 S HA -0.139 4.339 4.470 0.013 0.000 0.231 105 S C 1.458 176.070 174.600 0.020 0.000 1.014 105 S CA 1.530 59.654 58.200 -0.127 0.000 0.965 105 S CB -0.162 63.011 63.200 -0.046 0.000 0.785 105 S HN 0.688 nan 8.310 nan 0.000 0.495 106 D N -0.771 119.682 120.400 0.089 0.000 2.349 106 D HA -0.059 4.589 4.640 0.013 0.000 0.224 106 D C 0.012 176.566 176.300 0.422 0.000 1.029 106 D CA -0.243 53.904 54.000 0.245 0.000 0.879 106 D CB -0.927 39.958 40.800 0.142 0.000 0.906 106 D HN 0.543 nan 8.370 nan 0.000 0.528 107 W N 0.036 121.380 121.300 0.072 0.000 2.869 107 W HA -0.255 4.413 4.660 0.015 0.000 0.285 107 W C 0.260 176.875 176.519 0.160 0.000 1.098 107 W CA 0.081 57.491 57.345 0.108 0.000 0.571 107 W CB -2.161 27.383 29.460 0.139 0.000 2.131 107 W HN 0.010 nan 8.180 nan 0.000 1.367 108 R N 0.383 121.026 120.500 0.238 0.000 2.549 108 R HA 0.568 4.915 4.340 0.013 0.000 0.267 108 R C 0.188 176.555 176.300 0.112 0.000 1.045 108 R CA -1.355 54.845 56.100 0.166 0.000 1.115 108 R CB 0.480 30.843 30.300 0.105 0.000 1.121 108 R HN -0.069 nan 8.270 nan 0.000 0.543 109 L N 2.265 123.541 121.223 0.088 0.000 2.534 109 L HA -0.042 4.306 4.340 0.013 0.000 0.271 109 L C 0.444 177.334 176.870 0.032 0.000 1.178 109 L CA 0.510 55.387 54.840 0.060 0.000 0.907 109 L CB 0.450 42.533 42.059 0.040 0.000 1.164 109 L HN 0.619 nan 8.230 nan 0.000 0.482 110 L N 4.832 126.071 121.223 0.027 0.000 2.316 110 L HA 0.404 4.752 4.340 0.013 0.000 0.207 110 L C 0.582 177.441 176.870 -0.019 0.000 1.070 110 L CA 0.677 55.521 54.840 0.007 0.000 0.820 110 L CB -0.155 41.908 42.059 0.007 0.000 0.992 110 L HN 0.834 nan 8.230 nan 0.000 0.466 111 R N -1.242 119.243 120.500 -0.025 0.000 2.633 111 R HA 0.498 4.845 4.340 0.013 0.000 0.255 111 R C -1.064 175.110 176.300 -0.210 0.000 1.106 111 R CA -0.070 55.935 56.100 -0.159 0.000 0.959 111 R CB 0.858 31.004 30.300 -0.256 0.000 1.259 111 R HN 0.141 nan 8.270 nan 0.000 0.453 112 G N 2.341 110.973 108.800 -0.280 0.000 2.389 112 G HA2 0.575 4.542 3.960 0.013 0.000 0.328 112 G HA3 0.575 4.542 3.960 0.013 0.000 0.328 112 G C -1.596 173.075 174.900 -0.382 0.000 1.133 112 G CA -0.224 44.781 45.100 -0.158 0.000 0.891 112 G HN 0.381 nan 8.290 nan 0.000 0.485 113 Y N -0.242 120.109 120.300 0.086 0.000 2.477 113 Y HA 0.660 5.217 4.550 0.011 0.000 0.347 113 Y C -0.224 175.712 175.900 0.061 0.000 0.981 113 Y CA -0.868 57.274 58.100 0.069 0.000 1.033 113 Y CB 2.957 41.469 38.460 0.088 0.000 1.245 113 Y HN 0.479 nan 8.280 nan 0.000 0.455 114 L N 4.516 125.836 121.223 0.162 0.000 2.752 114 L HA 0.346 4.694 4.340 0.013 0.000 0.257 114 L C -1.530 175.417 176.870 0.128 0.000 0.968 114 L CA -0.129 54.745 54.840 0.057 0.000 0.953 114 L CB 0.865 42.885 42.059 -0.064 0.000 1.286 114 L HN 0.798 nan 8.230 nan 0.000 0.443 115 Q N 2.289 122.099 119.800 0.016 0.000 2.495 115 Q HA 0.712 5.059 4.340 0.013 0.000 0.287 115 Q C -1.637 174.282 176.000 -0.135 0.000 1.078 115 Q CA -0.887 54.983 55.803 0.111 0.000 0.793 115 Q CB 2.730 31.559 28.738 0.152 0.000 1.459 115 Q HN 0.338 nan 8.270 nan 0.000 0.422 116 F N -0.278 119.830 119.950 0.264 0.000 2.588 116 F HA 0.841 5.374 4.527 0.009 0.000 0.314 116 F C -0.591 175.374 175.800 0.275 0.000 1.069 116 F CA -0.692 57.472 58.000 0.273 0.000 0.931 116 F CB 2.669 41.857 39.000 0.314 0.000 1.260 116 F HN 0.826 nan 8.300 nan 0.000 0.465 117 A N 1.618 124.701 122.820 0.439 0.000 2.498 117 A HA 0.770 5.097 4.320 0.013 0.000 0.298 117 A C -2.465 175.341 177.584 0.370 0.000 1.075 117 A CA -0.640 51.607 52.037 0.350 0.000 0.714 117 A CB 1.500 20.618 19.000 0.197 0.000 1.299 117 A HN 0.685 nan 8.150 nan 0.000 0.407 118 Y N 1.056 121.447 120.300 0.151 0.000 2.373 118 Y HA 0.459 5.018 4.550 0.015 0.000 0.336 118 Y C 0.171 176.085 175.900 0.023 0.000 0.979 118 Y CA -0.849 57.278 58.100 0.046 0.000 1.080 118 Y CB 1.313 39.739 38.460 -0.057 0.000 1.190 118 Y HN 0.912 nan 8.280 nan 0.000 0.446 119 E N 3.617 123.552 120.200 -0.441 0.000 2.586 119 E HA -0.237 4.120 4.350 0.013 0.000 0.259 119 E C 1.041 177.560 176.600 -0.134 0.000 1.107 119 E CA 1.304 57.484 56.400 -0.366 0.000 0.754 119 E CB -1.727 27.674 29.700 -0.499 0.000 1.335 119 E HN 1.434 nan 8.360 nan 0.000 0.411 120 G N -0.407 108.368 108.800 -0.041 0.000 2.148 120 G HA2 -0.373 3.594 3.960 0.013 0.000 0.254 120 G HA3 -0.373 3.594 3.960 0.013 0.000 0.254 120 G C 0.233 175.155 174.900 0.037 0.000 0.981 120 G CA 0.805 45.908 45.100 0.005 0.000 0.670 120 G HN 0.288 nan 8.290 nan 0.000 0.528 121 R N 0.437 120.979 120.500 0.071 0.000 2.711 121 R HA 0.548 4.896 4.340 0.013 0.000 0.284 121 R C -0.452 175.959 176.300 0.185 0.000 0.968 121 R CA -0.903 55.261 56.100 0.107 0.000 0.924 121 R CB 0.725 31.084 30.300 0.098 0.000 1.162 121 R HN 0.105 nan 8.270 nan 0.000 0.465 122 D N 1.419 121.919 120.400 0.166 0.000 2.525 122 D HA -0.095 4.552 4.640 0.013 0.000 0.235 122 D C -0.068 176.403 176.300 0.284 0.000 1.137 122 D CA 0.741 54.864 54.000 0.205 0.000 0.868 122 D CB 0.475 41.363 40.800 0.146 0.000 1.180 122 D HN 0.475 nan 8.370 nan 0.000 0.465 123 Y N 2.571 122.997 120.300 0.211 0.000 2.808 123 Y HA 0.387 4.942 4.550 0.008 0.000 0.244 123 Y C 0.111 176.107 175.900 0.161 0.000 1.033 123 Y CA -0.006 58.217 58.100 0.206 0.000 1.415 123 Y CB 0.571 39.175 38.460 0.240 0.000 1.420 123 Y HN 0.413 nan 8.280 nan 0.000 0.484 124 I N 0.695 121.460 120.570 0.324 0.000 2.894 124 I HA 0.695 4.873 4.170 0.013 0.000 0.302 124 I C -1.799 174.596 176.117 0.464 0.000 1.188 124 I CA -1.076 60.359 61.300 0.225 0.000 1.014 124 I CB 2.195 40.209 38.000 0.023 0.000 1.242 124 I HN 0.226 nan 8.210 nan 0.000 0.430 125 A N 5.765 128.878 122.820 0.488 0.000 2.517 125 A HA 0.615 4.943 4.320 0.013 0.000 0.297 125 A C -1.849 176.003 177.584 0.446 0.000 1.050 125 A CA -0.491 51.828 52.037 0.470 0.000 0.694 125 A CB 1.565 20.726 19.000 0.269 0.000 1.277 125 A HN 0.625 nan 8.150 nan 0.000 0.400 126 L N 2.040 123.386 121.223 0.204 0.000 2.367 126 L HA 0.320 4.668 4.340 0.013 0.000 0.275 126 L C 0.311 177.063 176.870 -0.197 0.000 1.129 126 L CA 0.299 54.901 54.840 -0.396 0.000 0.839 126 L CB 0.044 41.742 42.059 -0.600 0.000 1.133 126 L HN 0.793 nan 8.230 nan 0.000 0.453 127 N N 2.998 121.561 118.700 -0.228 0.000 2.354 127 N HA 0.047 4.795 4.740 0.013 0.000 0.246 127 N C 0.555 175.970 175.510 -0.158 0.000 1.285 127 N CA -0.330 52.641 53.050 -0.131 0.000 0.925 127 N CB 0.423 38.851 38.487 -0.098 0.000 1.174 127 N HN 0.683 nan 8.380 nan 0.000 0.478 128 E N 0.194 120.318 120.200 -0.125 0.000 2.209 128 E HA -0.224 4.134 4.350 0.013 0.000 0.196 128 E C 0.639 177.168 176.600 -0.118 0.000 0.993 128 E CA 1.185 57.501 56.400 -0.139 0.000 0.819 128 E CB -0.080 29.556 29.700 -0.108 0.000 0.745 128 E HN 0.600 nan 8.360 nan 0.000 0.477 129 D N 0.108 120.448 120.400 -0.101 0.000 2.350 129 D HA -0.159 4.489 4.640 0.013 0.000 0.216 129 D C 0.902 177.144 176.300 -0.096 0.000 0.968 129 D CA 0.313 54.264 54.000 -0.082 0.000 0.894 129 D CB -0.442 40.319 40.800 -0.065 0.000 0.909 129 D HN 0.195 nan 8.370 nan 0.000 0.520 130 L N -1.670 119.467 121.223 -0.143 0.000 3.843 130 L HA -0.314 4.034 4.340 0.013 0.000 0.411 130 L C 0.947 177.730 176.870 -0.144 0.000 1.205 130 L CA 0.767 55.514 54.840 -0.155 0.000 0.945 130 L CB -1.751 40.260 42.059 -0.080 0.000 1.929 130 L HN 0.167 nan 8.230 nan 0.000 0.934 131 K N -1.329 118.968 120.400 -0.173 0.000 2.556 131 K HA 0.150 4.478 4.320 0.013 0.000 0.201 131 K C 0.823 177.335 176.600 -0.146 0.000 1.423 131 K CA 0.879 57.104 56.287 -0.104 0.000 1.010 131 K CB 0.961 33.438 32.500 -0.039 0.000 1.409 131 K HN 0.456 nan 8.250 nan 0.000 0.538 132 T N -1.714 112.713 114.554 -0.212 0.000 2.932 132 T HA 0.554 4.912 4.350 0.013 0.000 0.289 132 T C -1.024 173.480 174.700 -0.327 0.000 1.039 132 T CA -0.806 61.204 62.100 -0.151 0.000 1.024 132 T CB 1.184 70.040 68.868 -0.020 0.000 1.090 132 T HN 0.068 nan 8.240 nan 0.000 0.496 133 W N 0.248 121.614 121.300 0.109 0.000 2.639 133 W HA 0.590 5.256 4.660 0.009 0.000 0.347 133 W C -0.280 176.275 176.519 0.059 0.000 1.067 133 W CA -0.741 56.670 57.345 0.111 0.000 1.218 133 W CB 1.882 31.427 29.460 0.143 0.000 1.393 133 W HN 0.600 nan 8.180 nan 0.000 0.557 134 T N 2.308 117.043 114.554 0.302 0.000 2.791 134 T HA 0.624 4.981 4.350 0.013 0.000 0.288 134 T C -0.324 174.460 174.700 0.141 0.000 0.999 134 T CA -0.485 61.715 62.100 0.167 0.000 0.952 134 T CB 0.742 69.680 68.868 0.117 0.000 0.938 134 T HN 0.493 nan 8.240 nan 0.000 0.444 135 A N 2.133 124.981 122.820 0.047 0.000 2.301 135 A HA 0.755 5.083 4.320 0.013 0.000 0.312 135 A C 1.270 178.815 177.584 -0.065 0.000 1.182 135 A CA -0.561 51.428 52.037 -0.080 0.000 0.826 135 A CB 0.528 19.433 19.000 -0.157 0.000 1.134 135 A HN 0.954 nan 8.150 nan 0.000 0.501 136 A N 1.844 124.610 122.820 -0.090 0.000 2.072 136 A HA 0.365 4.693 4.320 0.013 0.000 0.216 136 A C 0.600 178.172 177.584 -0.021 0.000 1.156 136 A CA 1.497 53.523 52.037 -0.019 0.000 0.701 136 A CB -0.283 18.744 19.000 0.044 0.000 0.816 136 A HN 0.937 nan 8.150 nan 0.000 0.458 137 D N -4.183 116.170 120.400 -0.079 0.000 2.825 137 D HA 0.289 4.937 4.640 0.013 0.000 0.327 137 D C 0.565 176.790 176.300 -0.124 0.000 1.277 137 D CA -0.647 53.326 54.000 -0.045 0.000 0.950 137 D CB -0.209 40.628 40.800 0.062 0.000 1.438 137 D HN -0.194 nan 8.370 nan 0.000 0.526 138 M N 0.094 119.627 119.600 -0.112 0.000 2.132 138 M HA 0.075 4.563 4.480 0.013 0.000 0.263 138 M C 2.111 178.244 176.300 -0.279 0.000 1.065 138 M CA 2.024 57.222 55.300 -0.169 0.000 1.122 138 M CB -1.674 30.845 32.600 -0.135 0.000 1.365 138 M HN 0.688 nan 8.290 nan 0.000 0.411 139 A N 0.375 122.989 122.820 -0.342 0.000 1.883 139 A HA -0.058 4.270 4.320 0.013 0.000 0.217 139 A C 2.399 179.714 177.584 -0.448 0.000 1.186 139 A CA 2.378 54.129 52.037 -0.477 0.000 0.624 139 A CB -1.051 17.467 19.000 -0.804 0.000 0.822 139 A HN 0.492 nan 8.150 nan 0.000 0.444 140 A N -1.416 121.079 122.820 -0.540 0.000 2.070 140 A HA -0.139 4.189 4.320 0.013 0.000 0.220 140 A C 2.007 179.276 177.584 -0.525 0.000 1.159 140 A CA 1.497 53.015 52.037 -0.865 0.000 0.656 140 A CB -0.385 17.933 19.000 -1.137 0.000 0.800 140 A HN 0.520 nan 8.150 nan 0.000 0.453 141 Q N -0.272 119.299 119.800 -0.382 0.000 2.224 141 Q HA -0.073 4.275 4.340 0.013 0.000 0.203 141 Q C 1.994 177.799 176.000 -0.325 0.000 0.970 141 Q CA 1.072 56.705 55.803 -0.283 0.000 0.865 141 Q CB -0.389 28.225 28.738 -0.207 0.000 0.922 141 Q HN 0.803 nan 8.270 nan 0.000 0.445 142 I N 0.297 120.605 120.570 -0.437 0.000 2.179 142 I HA -0.264 3.914 4.170 0.013 0.000 0.242 142 I C 2.102 177.946 176.117 -0.455 0.000 1.088 142 I CA 1.350 62.348 61.300 -0.502 0.000 1.357 142 I CB -0.425 37.042 38.000 -0.889 0.000 1.051 142 I HN 0.139 nan 8.210 nan 0.000 0.409 143 T N 0.386 114.642 114.554 -0.498 0.000 2.708 143 T HA -0.223 4.135 4.350 0.013 0.000 0.266 143 T C 1.984 176.275 174.700 -0.683 0.000 1.037 143 T CA 1.393 63.118 62.100 -0.625 0.000 1.146 143 T CB -0.337 68.123 68.868 -0.679 0.000 0.865 143 T HN 0.313 nan 8.240 nan 0.000 0.435 144 R N 1.169 121.363 120.500 -0.511 0.000 2.094 144 R HA -0.156 4.191 4.340 0.013 0.000 0.239 144 R C 2.535 178.746 176.300 -0.148 0.000 1.137 144 R CA 1.639 57.546 56.100 -0.321 0.000 0.943 144 R CB -0.169 30.037 30.300 -0.155 0.000 0.850 144 R HN 0.351 nan 8.270 nan 0.000 0.433 145 R N 0.439 120.857 120.500 -0.136 0.000 2.083 145 R HA -0.171 4.177 4.340 0.013 0.000 0.237 145 R C 2.538 178.830 176.300 -0.014 0.000 1.137 145 R CA 1.880 57.946 56.100 -0.057 0.000 0.951 145 R CB -0.416 29.832 30.300 -0.086 0.000 0.851 145 R HN 0.280 nan 8.270 nan 0.000 0.434 146 K N 0.018 120.381 120.400 -0.061 0.000 2.074 146 K HA -0.192 4.136 4.320 0.013 0.000 0.209 146 K C 1.703 178.447 176.600 0.239 0.000 1.048 146 K CA 1.567 57.879 56.287 0.042 0.000 0.926 146 K CB -0.041 32.449 32.500 -0.018 0.000 0.713 146 K HN 0.177 nan 8.250 nan 0.000 0.444 147 W N 1.403 122.628 121.300 -0.124 0.000 2.518 147 W HA 0.041 4.710 4.660 0.016 0.000 0.273 147 W C 1.724 178.272 176.519 0.049 0.000 1.247 147 W CA 0.422 57.710 57.345 -0.096 0.000 1.288 147 W CB -0.405 28.843 29.460 -0.353 0.000 1.107 147 W HN 0.234 nan 8.180 nan 0.000 0.586 148 E N -0.023 120.345 120.200 0.281 0.000 2.106 148 E HA -0.214 4.143 4.350 0.013 0.000 0.192 148 E C 1.980 178.684 176.600 0.175 0.000 0.984 148 E CA 1.296 57.853 56.400 0.261 0.000 0.806 148 E CB -0.263 29.559 29.700 0.204 0.000 0.750 148 E HN 0.379 nan 8.360 nan 0.000 0.458 149 Q N 0.143 120.023 119.800 0.133 0.000 2.119 149 Q HA -0.088 4.260 4.340 0.013 0.000 0.201 149 Q C 2.147 178.198 176.000 0.086 0.000 0.972 149 Q CA 1.481 57.338 55.803 0.091 0.000 0.847 149 Q CB 0.109 28.886 28.738 0.065 0.000 0.903 149 Q HN 0.122 nan 8.270 nan 0.000 0.433 150 S N -0.761 115.002 115.700 0.104 0.000 2.496 150 S HA 0.109 4.586 4.470 0.013 0.000 0.224 150 S C 1.225 175.855 174.600 0.050 0.000 0.996 150 S CA 0.532 58.766 58.200 0.057 0.000 0.927 150 S CB 0.455 63.673 63.200 0.030 0.000 0.774 150 S HN 0.615 nan 8.310 nan 0.000 0.524 151 G N 1.308 110.175 108.800 0.112 0.000 2.198 151 G HA2 -0.213 3.755 3.960 0.013 0.000 0.257 151 G HA3 -0.213 3.755 3.960 0.013 0.000 0.257 151 G C 0.746 175.717 174.900 0.119 0.000 1.042 151 G CA 0.363 45.539 45.100 0.127 0.000 0.791 151 G HN 0.655 nan 8.290 nan 0.000 0.502 152 A N -0.281 122.608 122.820 0.115 0.000 1.978 152 A HA 0.285 4.613 4.320 0.013 0.000 0.220 152 A C 2.823 180.605 177.584 0.330 0.000 1.170 152 A CA 2.488 54.524 52.037 -0.002 0.000 0.636 152 A CB -0.662 18.061 19.000 -0.462 0.000 0.810 152 A HN 1.934 nan 8.150 nan 0.000 0.448 153 A N -0.521 122.647 122.820 0.579 0.000 1.933 153 A HA -0.157 4.171 4.320 0.013 0.000 0.218 153 A C 1.940 179.672 177.584 0.246 0.000 1.175 153 A CA 1.668 53.989 52.037 0.474 0.000 0.628 153 A CB -0.380 18.763 19.000 0.239 0.000 0.814 153 A HN 0.464 nan 8.150 nan 0.000 0.444 154 E N -0.758 119.548 120.200 0.177 0.000 2.110 154 E HA -0.208 4.150 4.350 0.013 0.000 0.193 154 E C 1.804 178.460 176.600 0.093 0.000 0.988 154 E CA 1.570 58.035 56.400 0.109 0.000 0.804 154 E CB -0.461 29.290 29.700 0.085 0.000 0.745 154 E HN 0.903 nan 8.360 nan 0.000 0.458 155 H N -0.223 118.822 119.070 -0.042 0.000 2.321 155 H HA -0.154 4.409 4.556 0.012 0.000 0.300 155 H C 1.636 176.908 175.328 -0.093 0.000 1.087 155 H CA 1.810 57.766 56.048 -0.153 0.000 1.319 155 H CB -0.306 29.225 29.762 -0.384 0.000 1.379 155 H HN 0.110 nan 8.280 nan 0.000 0.501 156 Y N 0.617 120.895 120.300 -0.036 0.000 2.263 156 Y HA -0.056 4.503 4.550 0.015 0.000 0.292 156 Y C 2.723 178.648 175.900 0.042 0.000 1.130 156 Y CA 1.436 59.515 58.100 -0.034 0.000 1.179 156 Y CB -0.398 38.138 38.460 0.127 0.000 0.998 156 Y HN 0.220 nan 8.280 nan 0.000 0.532 157 K N 0.454 120.957 120.400 0.172 0.000 2.032 157 K HA -0.194 4.134 4.320 0.013 0.000 0.209 157 K C 2.290 178.929 176.600 0.066 0.000 1.048 157 K CA 1.400 57.743 56.287 0.094 0.000 0.927 157 K CB -0.356 32.176 32.500 0.053 0.000 0.712 157 K HN 0.210 nan 8.250 nan 0.000 0.441 158 A N 0.245 123.091 122.820 0.044 0.000 1.902 158 A HA -0.203 4.125 4.320 0.013 0.000 0.217 158 A C 2.116 179.724 177.584 0.040 0.000 1.181 158 A CA 1.625 53.679 52.037 0.028 0.000 0.623 158 A CB -0.990 18.022 19.000 0.021 0.000 0.818 158 A HN 0.632 nan 8.150 nan 0.000 0.443 159 Y N 0.530 120.785 120.300 -0.075 0.000 2.114 159 Y HA -0.162 4.395 4.550 0.012 0.000 0.284 159 Y C 1.931 177.860 175.900 0.049 0.000 1.143 159 Y CA 1.946 60.024 58.100 -0.036 0.000 1.135 159 Y CB -0.385 38.017 38.460 -0.096 0.000 0.980 159 Y HN 0.197 nan 8.280 nan 0.000 0.499 160 L N 0.095 121.342 121.223 0.041 0.000 2.131 160 L HA -0.196 4.152 4.340 0.013 0.000 0.210 160 L C 2.050 178.878 176.870 -0.069 0.000 1.092 160 L CA 1.820 56.645 54.840 -0.025 0.000 0.759 160 L CB -0.436 41.701 42.059 0.130 0.000 0.903 160 L HN 0.349 nan 8.230 nan 0.000 0.435 161 E N -0.901 119.275 120.200 -0.040 0.000 2.400 161 E HA 0.030 4.388 4.350 0.013 0.000 0.195 161 E C 1.722 178.297 176.600 -0.042 0.000 1.012 161 E CA 0.457 56.841 56.400 -0.027 0.000 0.875 161 E CB 0.284 29.979 29.700 -0.009 0.000 0.859 161 E HN 0.501 nan 8.360 nan 0.000 0.498 162 G N 1.260 110.019 108.800 -0.068 0.000 2.529 162 G HA2 -0.086 3.882 3.960 0.013 0.000 0.220 162 G HA3 -0.086 3.882 3.960 0.013 0.000 0.220 162 G C 1.156 176.017 174.900 -0.064 0.000 1.976 162 G CA -0.187 44.883 45.100 -0.051 0.000 0.789 162 G HN -0.064 nan 8.290 nan 0.000 0.695 163 E N 0.223 120.387 120.200 -0.060 0.000 2.065 163 E HA -0.226 4.132 4.350 0.013 0.000 0.201 163 E C 2.464 179.063 176.600 -0.000 0.000 1.016 163 E CA 1.346 57.778 56.400 0.054 0.000 0.818 163 E CB -1.075 28.689 29.700 0.107 0.000 0.749 163 E HN 0.318 nan 8.360 nan 0.000 0.453 164 c N 0.698 119.029 118.600 -0.448 0.000 2.401 164 c HA -0.126 4.452 4.570 0.013 0.000 0.276 164 c C 2.881 177.007 174.090 0.061 0.000 1.233 164 c CA 0.987 57.176 56.329 -0.234 0.000 1.753 164 c CB -0.900 41.391 42.510 -0.364 0.000 2.029 164 c HN 0.215 nan 8.230 nan 0.000 0.478 165 V N 0.562 120.492 119.914 0.028 0.000 2.323 165 V HA -0.162 3.966 4.120 0.013 0.000 0.244 165 V C 2.496 178.680 176.094 0.149 0.000 1.041 165 V CA 2.270 64.644 62.300 0.124 0.000 1.025 165 V CB -0.808 31.061 31.823 0.077 0.000 0.656 165 V HN 0.657 nan 8.190 nan 0.000 0.451 166 E N -0.810 119.407 120.200 0.027 0.000 2.038 166 E HA -0.291 4.067 4.350 0.013 0.000 0.195 166 E C 2.054 178.576 176.600 -0.130 0.000 1.000 166 E CA 2.184 58.524 56.400 -0.100 0.000 0.803 166 E CB -0.266 29.319 29.700 -0.192 0.000 0.750 166 E HN 0.694 nan 8.360 nan 0.000 0.448 167 W N 0.559 121.803 121.300 -0.093 0.000 2.402 167 W HA -0.072 4.595 4.660 0.013 0.000 0.286 167 W C 2.249 178.563 176.519 -0.342 0.000 1.221 167 W CA 0.399 57.574 57.345 -0.283 0.000 1.257 167 W CB -0.334 29.016 29.460 -0.184 0.000 1.120 167 W HN 0.244 nan 8.180 nan 0.000 0.551 168 L N -0.150 121.187 121.223 0.191 0.000 2.046 168 L HA -0.197 4.151 4.340 0.013 0.000 0.208 168 L C 2.140 179.051 176.870 0.067 0.000 1.077 168 L CA 2.175 57.135 54.840 0.199 0.000 0.747 168 L CB -1.256 40.919 42.059 0.193 0.000 0.896 168 L HN -0.011 nan 8.230 nan 0.000 0.432 169 H N -0.529 118.537 119.070 -0.006 0.000 2.352 169 H HA -0.152 4.411 4.556 0.013 0.000 0.299 169 H C 2.414 177.676 175.328 -0.110 0.000 1.097 169 H CA 2.228 58.261 56.048 -0.025 0.000 1.311 169 H CB -0.094 29.640 29.762 -0.047 0.000 1.377 169 H HN 0.306 nan 8.280 nan 0.000 0.504 170 R N -0.205 120.241 120.500 -0.090 0.000 2.081 170 R HA -0.189 4.158 4.340 0.013 0.000 0.235 170 R C 1.458 177.716 176.300 -0.069 0.000 1.131 170 R CA 1.609 57.604 56.100 -0.175 0.000 0.960 170 R CB -0.301 29.767 30.300 -0.386 0.000 0.856 170 R HN 0.320 nan 8.270 nan 0.000 0.436 171 Y N 0.986 121.315 120.300 0.049 0.000 2.224 171 Y HA -0.138 4.420 4.550 0.013 0.000 0.289 171 Y C 2.193 177.857 175.900 -0.394 0.000 1.146 171 Y CA 0.892 58.960 58.100 -0.053 0.000 1.182 171 Y CB -0.554 37.909 38.460 0.004 0.000 0.983 171 Y HN 0.048 nan 8.280 nan 0.000 0.524 172 L N -0.068 121.068 121.223 -0.145 0.000 2.131 172 L HA -0.222 4.125 4.340 0.013 0.000 0.210 172 L C 2.498 179.224 176.870 -0.239 0.000 1.092 172 L CA 1.567 56.249 54.840 -0.262 0.000 0.759 172 L CB -0.442 41.479 42.059 -0.229 0.000 0.903 172 L HN 0.168 nan 8.230 nan 0.000 0.435 173 K N 0.345 120.650 120.400 -0.160 0.000 2.007 173 K HA -0.148 4.180 4.320 0.013 0.000 0.206 173 K C 1.859 178.383 176.600 -0.127 0.000 1.047 173 K CA 1.519 57.730 56.287 -0.128 0.000 0.937 173 K CB 0.058 32.503 32.500 -0.092 0.000 0.718 173 K HN 0.203 nan 8.250 nan 0.000 0.438 174 N N 0.009 118.650 118.700 -0.099 0.000 2.309 174 N HA -0.072 4.676 4.740 0.013 0.000 0.182 174 N C 1.132 176.544 175.510 -0.164 0.000 1.018 174 N CA 1.367 54.404 53.050 -0.022 0.000 0.876 174 N CB -0.059 38.540 38.487 0.186 0.000 0.972 174 N HN 0.367 nan 8.380 nan 0.000 0.434 175 G N -0.246 108.197 108.800 -0.596 0.000 3.936 175 G HA2 0.003 3.970 3.960 0.013 0.000 0.296 175 G HA3 0.003 3.970 3.960 0.013 0.000 0.296 175 G C 1.012 175.599 174.900 -0.522 0.000 1.121 175 G CA -0.347 44.168 45.100 -0.974 0.000 0.899 175 G HN 0.176 nan 8.290 nan 0.000 0.542 176 N N 1.985 120.518 118.700 -0.278 0.000 2.002 176 N HA -0.207 4.540 4.740 0.013 0.000 0.199 176 N C 2.256 177.716 175.510 -0.084 0.000 1.060 176 N CA 2.291 55.250 53.050 -0.151 0.000 0.867 176 N CB -0.259 38.171 38.487 -0.094 0.000 1.069 176 N HN 0.160 nan 8.380 nan 0.000 0.430 177 A N -1.817 120.975 122.820 -0.046 0.000 2.248 177 A HA 0.013 4.341 4.320 0.013 0.000 0.210 177 A C 1.776 179.375 177.584 0.025 0.000 1.174 177 A CA 1.525 53.564 52.037 0.002 0.000 0.750 177 A CB -0.633 18.377 19.000 0.016 0.000 0.780 177 A HN 0.559 nan 8.150 nan 0.000 0.478 178 T N -0.719 113.834 114.554 -0.002 0.000 3.087 178 T HA 0.139 4.497 4.350 0.013 0.000 0.237 178 T C 1.656 176.423 174.700 0.111 0.000 0.990 178 T CA 0.562 62.702 62.100 0.067 0.000 1.160 178 T CB -0.220 68.731 68.868 0.138 0.000 0.923 178 T HN 0.334 nan 8.240 nan 0.000 0.442 179 L N 1.012 122.263 121.223 0.047 0.000 2.275 179 L HA 0.098 4.446 4.340 0.013 0.000 0.215 179 L C 1.978 178.941 176.870 0.155 0.000 1.119 179 L CA 0.646 55.561 54.840 0.125 0.000 0.790 179 L CB -0.354 41.719 42.059 0.023 0.000 0.919 179 L HN 0.183 nan 8.230 nan 0.000 0.443 180 L N 0.467 121.756 121.223 0.110 0.000 2.592 180 L HA 0.111 4.459 4.340 0.013 0.000 0.227 180 L C 1.290 178.245 176.870 0.142 0.000 1.127 180 L CA 0.185 55.093 54.840 0.113 0.000 0.884 180 L CB -0.442 41.665 42.059 0.080 0.000 1.065 180 L HN 0.174 nan 8.230 nan 0.000 0.457 181 R N -0.176 120.441 120.500 0.194 0.000 2.582 181 R HA 0.480 4.828 4.340 0.013 0.000 0.271 181 R C -0.439 176.054 176.300 0.322 0.000 1.078 181 R CA 0.349 56.574 56.100 0.208 0.000 1.127 181 R CB 0.466 30.863 30.300 0.161 0.000 1.038 181 R HN 0.259 nan 8.270 nan 0.000 0.500 182 T N -0.810 113.910 114.554 0.276 0.000 2.909 182 T HA 0.367 4.725 4.350 0.013 0.000 0.299 182 T C -1.159 173.735 174.700 0.323 0.000 1.073 182 T CA -1.068 61.236 62.100 0.339 0.000 0.999 182 T CB 1.786 70.786 68.868 0.220 0.000 1.098 182 T HN 0.615 nan 8.240 nan 0.000 0.477 183 D N 2.227 122.871 120.400 0.408 0.000 2.481 183 D HA 0.371 5.019 4.640 0.013 0.000 0.246 183 D C -0.263 176.209 176.300 0.286 0.000 1.109 183 D CA -0.408 53.771 54.000 0.298 0.000 0.845 183 D CB 2.189 43.153 40.800 0.273 0.000 1.160 183 D HN 0.561 nan 8.370 nan 0.000 0.534 184 S N 2.901 118.732 115.700 0.218 0.000 2.572 184 S HA 0.209 4.687 4.470 0.013 0.000 0.279 184 S C -2.040 172.626 174.600 0.110 0.000 1.341 184 S CA -0.813 57.489 58.200 0.171 0.000 1.043 184 S CB 0.735 64.019 63.200 0.139 0.000 0.887 184 S HN 0.384 nan 8.310 nan 0.000 0.516 185 P HA 0.198 nan 4.420 nan 0.000 0.279 185 P C -1.003 176.367 177.300 0.117 0.000 1.239 185 P CA -0.516 62.654 63.100 0.117 0.000 0.789 185 P CB 0.562 32.219 31.700 -0.072 0.000 0.933 186 K N 2.131 122.631 120.400 0.166 0.000 2.240 186 K HA 0.604 4.932 4.320 0.013 0.000 0.271 186 K C -0.886 175.826 176.600 0.188 0.000 1.018 186 K CA -0.600 55.772 56.287 0.143 0.000 0.874 186 K CB 0.651 33.230 32.500 0.132 0.000 1.098 186 K HN 0.533 nan 8.250 nan 0.000 0.458 187 A N 3.561 126.476 122.820 0.158 0.000 2.354 187 A HA 0.687 5.014 4.320 0.013 0.000 0.321 187 A C -1.376 176.358 177.584 0.250 0.000 1.125 187 A CA -0.648 51.497 52.037 0.180 0.000 0.799 187 A CB 0.675 19.724 19.000 0.083 0.000 1.293 187 A HN 1.041 nan 8.150 nan 0.000 0.452 188 H N -2.483 116.697 119.070 0.182 0.000 3.037 188 H HA 0.660 5.224 4.556 0.013 0.000 0.336 188 H C -1.910 173.609 175.328 0.318 0.000 1.323 188 H CA -0.989 55.168 56.048 0.181 0.000 1.159 188 H CB 0.863 30.688 29.762 0.106 0.000 1.882 188 H HN 0.463 nan 8.280 nan 0.000 0.535 189 V N 2.219 122.381 119.914 0.414 0.000 2.459 189 V HA 0.557 4.685 4.120 0.013 0.000 0.295 189 V C 0.138 176.584 176.094 0.586 0.000 1.029 189 V CA -0.113 62.476 62.300 0.482 0.000 0.874 189 V CB 1.470 33.625 31.823 0.554 0.000 0.985 189 V HN 1.090 nan 8.190 nan 0.000 0.438 190 T N 0.385 115.202 114.554 0.439 0.000 2.940 190 T HA 0.525 4.883 4.350 0.013 0.000 0.288 190 T C -0.664 173.796 174.700 -0.400 0.000 1.033 190 T CA -0.640 61.571 62.100 0.185 0.000 1.033 190 T CB 1.850 70.910 68.868 0.320 0.000 1.079 190 T HN 0.710 nan 8.240 nan 0.000 0.496 191 H N 1.000 119.480 119.070 -0.984 0.000 2.539 191 H HA 0.390 4.954 4.556 0.013 0.000 0.332 191 H C -1.265 173.432 175.328 -1.051 0.000 1.031 191 H CA -0.437 54.876 56.048 -1.225 0.000 1.206 191 H CB 0.857 29.474 29.762 -1.907 0.000 1.446 191 H HN 0.850 nan 8.280 nan 0.000 0.496 192 H N 4.606 123.357 119.070 -0.532 0.000 2.589 192 H HA 0.263 4.827 4.556 0.013 0.000 0.351 192 H C -2.334 172.812 175.328 -0.303 0.000 1.074 192 H CA -1.836 54.034 56.048 -0.297 0.000 1.203 192 H CB 1.481 31.108 29.762 -0.226 0.000 1.558 192 H HN 0.539 nan 8.280 nan 0.000 0.522 193 P HA -0.227 nan 4.420 nan 0.000 0.266 193 P C -0.566 176.682 177.300 -0.087 0.000 1.118 193 P CA 0.791 63.865 63.100 -0.043 0.000 0.749 193 P CB 0.352 32.047 31.700 -0.008 0.000 0.708 194 R N 1.440 121.900 120.500 -0.066 0.000 2.272 194 R HA 0.325 4.673 4.340 0.013 0.000 0.334 194 R C -0.445 175.825 176.300 -0.051 0.000 1.117 194 R CA -0.330 55.728 56.100 -0.070 0.000 0.966 194 R CB -0.182 30.094 30.300 -0.041 0.000 1.049 194 R HN 0.159 nan 8.270 nan 0.000 0.477 195 S N 4.476 120.138 115.700 -0.062 0.000 3.455 195 S HA 0.042 4.520 4.470 0.013 0.000 0.288 195 S C -0.480 174.096 174.600 -0.039 0.000 1.231 195 S CA -0.357 57.815 58.200 -0.047 0.000 1.031 195 S CB -0.240 62.928 63.200 -0.053 0.000 1.570 195 S HN 0.680 nan 8.310 nan 0.000 0.519 196 K N 1.259 121.642 120.400 -0.028 0.000 3.795 196 K HA -0.165 4.163 4.320 0.013 0.000 0.287 196 K C 0.850 177.437 176.600 -0.022 0.000 1.083 196 K CA 0.220 56.495 56.287 -0.021 0.000 0.875 196 K CB -2.009 30.479 32.500 -0.019 0.000 1.413 196 K HN 1.001 nan 8.250 nan 0.000 0.447 197 G N 0.297 109.086 108.800 -0.019 0.000 2.168 197 G HA2 -0.340 3.628 3.960 0.013 0.000 0.263 197 G HA3 -0.340 3.628 3.960 0.013 0.000 0.263 197 G C -0.183 174.697 174.900 -0.033 0.000 0.977 197 G CA 0.890 45.980 45.100 -0.016 0.000 0.659 197 G HN 0.531 nan 8.290 nan 0.000 0.533 198 E N -0.372 119.794 120.200 -0.057 0.000 2.165 198 E HA 0.567 4.924 4.350 0.013 0.000 0.266 198 E C -0.389 176.125 176.600 -0.143 0.000 0.889 198 E CA -0.715 55.629 56.400 -0.095 0.000 0.756 198 E CB 2.490 32.136 29.700 -0.091 0.000 1.131 198 E HN 0.096 nan 8.360 nan 0.000 0.411 199 V N 2.469 122.256 119.914 -0.211 0.000 2.667 199 V HA 0.331 4.459 4.120 0.013 0.000 0.308 199 V C 0.027 175.870 176.094 -0.417 0.000 1.048 199 V CA -0.610 61.485 62.300 -0.342 0.000 0.928 199 V CB 2.230 33.759 31.823 -0.490 0.000 1.004 199 V HN 0.678 nan 8.190 nan 0.000 0.444 200 T N 5.594 119.896 114.554 -0.420 0.000 2.767 200 T HA 0.568 4.925 4.350 0.013 0.000 0.288 200 T C -0.374 174.040 174.700 -0.475 0.000 0.963 200 T CA -0.117 61.755 62.100 -0.381 0.000 1.019 200 T CB 0.348 69.080 68.868 -0.227 0.000 0.923 200 T HN 0.319 nan 8.240 nan 0.000 0.468 201 L N 3.924 124.831 121.223 -0.527 0.000 2.296 201 L HA 0.606 4.954 4.340 0.013 0.000 0.286 201 L C 0.323 177.058 176.870 -0.226 0.000 1.023 201 L CA -0.779 53.786 54.840 -0.457 0.000 0.812 201 L CB 1.442 43.124 42.059 -0.628 0.000 1.223 201 L HN 0.421 nan 8.230 nan 0.000 0.421 202 R N 2.822 123.339 120.500 0.028 0.000 2.439 202 R HA 0.426 4.773 4.340 0.013 0.000 0.310 202 R C -1.322 175.136 176.300 0.263 0.000 0.955 202 R CA -0.441 55.696 56.100 0.062 0.000 0.853 202 R CB 1.625 31.774 30.300 -0.251 0.000 1.171 202 R HN 0.692 nan 8.270 nan 0.000 0.449 203 c N 6.807 125.614 118.600 0.345 0.000 2.265 203 c HA 0.552 5.130 4.570 0.013 0.000 0.332 203 c C -1.029 173.119 174.090 0.097 0.000 1.248 203 c CA -0.621 55.831 56.329 0.205 0.000 1.727 203 c CB -0.718 41.755 42.510 -0.063 0.000 2.348 203 c HN 0.859 nan 8.230 nan 0.000 0.519 204 W N 4.478 125.744 121.300 -0.056 0.000 2.520 204 W HA 0.618 5.287 4.660 0.015 0.000 0.323 204 W C 0.004 176.544 176.519 0.034 0.000 1.062 204 W CA -0.492 56.847 57.345 -0.011 0.000 1.215 204 W CB 1.201 30.510 29.460 -0.251 0.000 1.340 204 W HN 0.895 nan 8.180 nan 0.000 0.516 205 A N 4.547 127.602 122.820 0.391 0.000 2.319 205 A HA 0.917 5.244 4.320 0.013 0.000 0.310 205 A C -1.266 176.657 177.584 0.564 0.000 1.152 205 A CA -0.598 51.641 52.037 0.338 0.000 0.783 205 A CB 0.526 19.595 19.000 0.114 0.000 1.184 205 A HN 0.696 nan 8.150 nan 0.000 0.474 206 L N 1.113 122.620 121.223 0.472 0.000 2.350 206 L HA 0.768 5.115 4.340 0.013 0.000 0.260 206 L C 1.136 178.167 176.870 0.268 0.000 1.015 206 L CA -0.477 54.576 54.840 0.356 0.000 0.821 206 L CB 1.945 44.168 42.059 0.272 0.000 1.370 206 L HN 1.200 nan 8.230 nan 0.000 0.416 207 G N 1.192 110.040 108.800 0.081 0.000 2.249 207 G HA2 -0.296 3.671 3.960 0.013 0.000 0.273 207 G HA3 -0.296 3.671 3.960 0.013 0.000 0.273 207 G C -0.265 174.706 174.900 0.117 0.000 1.036 207 G CA 0.752 45.882 45.100 0.049 0.000 0.824 207 G HN 0.557 nan 8.290 nan 0.000 0.504 208 F N -1.765 118.247 119.950 0.104 0.000 2.403 208 F HA 0.861 5.395 4.527 0.012 0.000 0.326 208 F C -0.151 175.827 175.800 0.296 0.000 1.081 208 F CA -2.545 55.476 58.000 0.036 0.000 1.041 208 F CB 1.177 39.978 39.000 -0.331 0.000 1.234 208 F HN 0.159 nan 8.300 nan 0.000 0.503 209 Y N 2.555 123.095 120.300 0.400 0.000 2.436 209 Y HA 0.429 4.987 4.550 0.013 0.000 0.327 209 Y C -2.897 173.301 175.900 0.497 0.000 1.138 209 Y CA -2.324 56.039 58.100 0.439 0.000 1.042 209 Y CB 2.137 40.773 38.460 0.294 0.000 1.302 209 Y HN 0.501 nan 8.280 nan 0.000 0.439 210 P HA 0.179 nan 4.420 nan 0.000 0.293 210 P C -0.121 177.166 177.300 -0.021 0.000 1.298 210 P CA 0.467 63.224 63.100 -0.572 0.000 0.757 210 P CB 0.828 32.200 31.700 -0.545 0.000 1.262 211 A N -1.252 121.305 122.820 -0.438 0.000 2.167 211 A HA -0.011 4.317 4.320 0.013 0.000 0.214 211 A C 0.528 178.066 177.584 -0.076 0.000 1.151 211 A CA 0.611 52.310 52.037 -0.563 0.000 0.735 211 A CB -1.000 17.077 19.000 -1.538 0.000 0.802 211 A HN 0.424 nan 8.150 nan 0.000 0.467 212 D N -0.061 120.294 120.400 -0.076 0.000 2.458 212 D HA 0.406 5.054 4.640 0.013 0.000 0.243 212 D C -0.369 175.945 176.300 0.023 0.000 1.146 212 D CA 0.845 54.810 54.000 -0.058 0.000 0.877 212 D CB 1.232 41.964 40.800 -0.114 0.000 1.176 212 D HN 0.385 nan 8.370 nan 0.000 0.461 213 I N 0.240 120.789 120.570 -0.035 0.000 2.897 213 I HA 0.167 4.345 4.170 0.013 0.000 0.299 213 I C -1.480 174.599 176.117 -0.064 0.000 1.527 213 I CA -0.294 60.959 61.300 -0.079 0.000 0.979 213 I CB 2.300 40.063 38.000 -0.395 0.000 1.360 213 I HN 0.155 nan 8.210 nan 0.000 0.495 214 T N 6.237 120.783 114.554 -0.015 0.000 2.928 214 T HA 0.566 4.924 4.350 0.013 0.000 0.296 214 T C -1.036 173.723 174.700 0.097 0.000 1.000 214 T CA -0.430 61.689 62.100 0.032 0.000 0.989 214 T CB 1.300 70.176 68.868 0.013 0.000 1.005 214 T HN 0.291 nan 8.240 nan 0.000 0.442 215 L N 3.038 124.285 121.223 0.040 0.000 2.341 215 L HA 0.756 5.103 4.340 0.013 0.000 0.278 215 L C -0.207 176.688 176.870 0.041 0.000 1.005 215 L CA -0.810 54.033 54.840 0.005 0.000 0.818 215 L CB 1.904 43.946 42.059 -0.028 0.000 1.259 215 L HN 0.600 nan 8.230 nan 0.000 0.418 216 T N 0.131 114.695 114.554 0.017 0.000 2.991 216 T HA 0.322 4.680 4.350 0.013 0.000 0.303 216 T C -1.035 173.675 174.700 0.018 0.000 1.015 216 T CA -0.585 61.565 62.100 0.083 0.000 1.007 216 T CB 1.029 69.996 68.868 0.166 0.000 1.034 216 T HN 0.328 nan 8.240 nan 0.000 0.446 217 W N 2.283 123.643 121.300 0.100 0.000 2.313 217 W HA 0.542 5.209 4.660 0.011 0.000 0.328 217 W C 0.534 177.134 176.519 0.134 0.000 1.197 217 W CA -0.316 57.099 57.345 0.118 0.000 1.235 217 W CB 0.901 30.426 29.460 0.109 0.000 1.158 217 W HN 0.522 nan 8.180 nan 0.000 0.578 218 Q N 2.066 122.168 119.800 0.504 0.000 2.456 218 Q HA 0.582 4.930 4.340 0.013 0.000 0.283 218 Q C -1.771 174.406 176.000 0.295 0.000 1.084 218 Q CA -1.490 54.502 55.803 0.314 0.000 0.801 218 Q CB 2.618 31.463 28.738 0.179 0.000 1.434 218 Q HN 0.318 nan 8.270 nan 0.000 0.419 219 L N 1.623 122.908 121.223 0.104 0.000 2.319 219 L HA 0.411 4.758 4.340 0.013 0.000 0.281 219 L C -0.782 176.028 176.870 -0.101 0.000 1.005 219 L CA 0.382 55.126 54.840 -0.160 0.000 0.828 219 L CB 0.518 42.469 42.059 -0.181 0.000 1.227 219 L HN 0.811 nan 8.230 nan 0.000 0.415 220 N N 3.894 122.523 118.700 -0.118 0.000 2.725 220 N HA -0.215 4.533 4.740 0.013 0.000 0.249 220 N C 0.923 176.429 175.510 -0.008 0.000 1.103 220 N CA 0.716 53.733 53.050 -0.056 0.000 0.707 220 N CB -1.090 37.360 38.487 -0.061 0.000 1.043 220 N HN 1.257 nan 8.380 nan 0.000 0.553 221 G N -0.798 108.014 108.800 0.020 0.000 2.184 221 G HA2 -0.353 3.615 3.960 0.013 0.000 0.264 221 G HA3 -0.353 3.615 3.960 0.013 0.000 0.264 221 G C -0.183 174.744 174.900 0.044 0.000 0.975 221 G CA 0.782 45.904 45.100 0.038 0.000 0.642 221 G HN 0.575 nan 8.290 nan 0.000 0.536 222 E N 1.149 121.372 120.200 0.038 0.000 2.216 222 E HA 0.386 4.744 4.350 0.013 0.000 0.279 222 E C 0.166 176.807 176.600 0.068 0.000 0.997 222 E CA -0.859 55.566 56.400 0.043 0.000 0.817 222 E CB 0.822 30.537 29.700 0.024 0.000 1.096 222 E HN 0.265 nan 8.360 nan 0.000 0.393 223 E N 1.450 121.691 120.200 0.069 0.000 2.641 223 E HA -0.131 4.226 4.350 0.013 0.000 0.272 223 E C -0.316 176.343 176.600 0.099 0.000 0.990 223 E CA 0.601 57.052 56.400 0.084 0.000 0.971 223 E CB 0.472 30.208 29.700 0.060 0.000 0.967 223 E HN 0.196 nan 8.360 nan 0.000 0.464 224 L N 3.115 124.415 121.223 0.129 0.000 2.725 224 L HA 0.140 4.488 4.340 0.013 0.000 0.270 224 L C -0.674 176.270 176.870 0.124 0.000 1.422 224 L CA -0.050 54.876 54.840 0.142 0.000 0.770 224 L CB 0.542 42.732 42.059 0.219 0.000 1.081 224 L HN 0.240 nan 8.230 nan 0.000 0.527 225 T N 1.137 115.743 114.554 0.086 0.000 2.863 225 T HA 0.419 4.777 4.350 0.013 0.000 0.299 225 T C 0.428 175.159 174.700 0.051 0.000 0.973 225 T CA 0.179 62.319 62.100 0.066 0.000 0.994 225 T CB 1.049 69.943 68.868 0.043 0.000 0.961 225 T HN 0.609 nan 8.240 nan 0.000 0.552 226 Q N 2.507 122.338 119.800 0.052 0.000 1.520 226 Q HA -0.050 4.298 4.340 0.013 0.000 0.147 226 Q C -1.024 174.993 176.000 0.028 0.000 0.507 226 Q CA 0.050 55.874 55.803 0.035 0.000 0.854 226 Q CB -0.226 28.533 28.738 0.034 0.000 0.887 226 Q HN 0.626 nan 8.270 nan 0.000 0.180 227 D N 2.223 122.638 120.400 0.025 0.000 3.110 227 D HA 0.310 4.958 4.640 0.013 0.000 0.254 227 D C 0.093 176.393 176.300 0.001 0.000 1.283 227 D CA 0.150 54.153 54.000 0.005 0.000 0.944 227 D CB -0.049 40.744 40.800 -0.010 0.000 1.066 227 D HN 0.199 nan 8.370 nan 0.000 0.496 228 M N 0.621 120.239 119.600 0.031 0.000 2.311 228 M HA 0.320 4.808 4.480 0.013 0.000 0.325 228 M C -1.042 175.297 176.300 0.066 0.000 1.061 228 M CA -0.812 54.523 55.300 0.058 0.000 0.957 228 M CB 2.300 34.977 32.600 0.129 0.000 1.646 228 M HN -0.164 nan 8.290 nan 0.000 0.434 229 E N 3.901 124.155 120.200 0.091 0.000 2.167 229 E HA 0.526 4.883 4.350 0.013 0.000 0.284 229 E C -1.577 175.119 176.600 0.160 0.000 1.016 229 E CA -0.076 56.401 56.400 0.128 0.000 0.817 229 E CB 0.955 30.768 29.700 0.188 0.000 1.080 229 E HN 0.630 nan 8.360 nan 0.000 0.397 230 L N 2.968 124.183 121.223 -0.013 0.000 2.271 230 L HA 0.717 5.064 4.340 0.013 0.000 0.265 230 L C -0.800 175.773 176.870 -0.494 0.000 1.013 230 L CA -1.333 53.400 54.840 -0.178 0.000 0.820 230 L CB 1.956 43.952 42.059 -0.106 0.000 1.352 230 L HN 0.305 nan 8.230 nan 0.000 0.443 231 V N 0.465 119.984 119.914 -0.659 0.000 2.841 231 V HA 0.260 4.387 4.120 0.013 0.000 0.310 231 V C -0.573 175.287 176.094 -0.390 0.000 1.090 231 V CA -0.517 61.348 62.300 -0.725 0.000 0.930 231 V CB 2.229 33.201 31.823 -1.419 0.000 1.014 231 V HN 0.819 nan 8.190 nan 0.000 0.425 232 E N 2.782 122.831 120.200 -0.252 0.000 2.414 232 E HA 0.128 4.485 4.350 0.013 0.000 0.263 232 E C -0.269 176.278 176.600 -0.087 0.000 1.000 232 E CA -0.214 56.107 56.400 -0.131 0.000 0.914 232 E CB 0.742 30.391 29.700 -0.084 0.000 0.948 232 E HN 0.779 nan 8.360 nan 0.000 0.444 233 T N 4.755 119.299 114.554 -0.017 0.000 2.934 233 T HA 0.094 4.451 4.350 0.013 0.000 0.306 233 T C -0.082 174.694 174.700 0.127 0.000 1.042 233 T CA 0.251 62.402 62.100 0.085 0.000 1.145 233 T CB 0.160 69.086 68.868 0.097 0.000 0.982 233 T HN 0.478 nan 8.240 nan 0.000 0.544 234 R N 2.695 123.312 120.500 0.195 0.000 2.725 234 R HA 0.626 4.973 4.340 0.013 0.000 0.277 234 R C -3.220 173.183 176.300 0.171 0.000 0.987 234 R CA -2.408 53.799 56.100 0.178 0.000 0.901 234 R CB 1.158 31.508 30.300 0.084 0.000 1.207 234 R HN 0.268 nan 8.270 nan 0.000 0.463 235 P HA 0.085 nan 4.420 nan 0.000 0.281 235 P C -0.231 176.953 177.300 -0.192 0.000 1.252 235 P CA -0.295 62.635 63.100 -0.283 0.000 0.778 235 P CB 1.788 33.357 31.700 -0.218 0.000 0.895 236 A N 3.222 125.884 122.820 -0.262 0.000 2.067 236 A HA 0.291 4.619 4.320 0.013 0.000 0.217 236 A C 1.680 179.192 177.584 -0.119 0.000 1.156 236 A CA 1.312 53.266 52.037 -0.139 0.000 0.683 236 A CB -1.193 17.725 19.000 -0.137 0.000 0.808 236 A HN 0.692 nan 8.150 nan 0.000 0.455 237 G N 0.012 108.713 108.800 -0.166 0.000 2.194 237 G HA2 -0.271 3.697 3.960 0.013 0.000 0.236 237 G HA3 -0.271 3.697 3.960 0.013 0.000 0.236 237 G C 0.328 175.158 174.900 -0.116 0.000 0.987 237 G CA 0.830 45.858 45.100 -0.119 0.000 0.635 237 G HN 0.832 nan 8.290 nan 0.000 0.520 238 D N -0.455 119.863 120.400 -0.136 0.000 2.402 238 D HA 0.455 5.103 4.640 0.013 0.000 0.216 238 D C 1.700 177.917 176.300 -0.140 0.000 1.128 238 D CA 0.677 54.609 54.000 -0.113 0.000 0.833 238 D CB -0.176 40.571 40.800 -0.087 0.000 0.971 238 D HN 1.547 nan 8.370 nan 0.000 0.503 239 G N -0.104 108.578 108.800 -0.197 0.000 2.232 239 G HA2 -0.247 3.721 3.960 0.013 0.000 0.226 239 G HA3 -0.247 3.721 3.960 0.013 0.000 0.226 239 G C 0.558 175.313 174.900 -0.241 0.000 0.996 239 G CA 0.303 45.282 45.100 -0.202 0.000 0.626 239 G HN 0.788 nan 8.290 nan 0.000 0.509 240 T N -1.269 113.120 114.554 -0.275 0.000 2.910 240 T HA 0.812 5.170 4.350 0.013 0.000 0.279 240 T C -0.043 174.283 174.700 -0.623 0.000 0.989 240 T CA -0.685 61.273 62.100 -0.237 0.000 0.968 240 T CB 2.086 70.888 68.868 -0.110 0.000 1.135 240 T HN 0.367 nan 8.240 nan 0.000 0.562 241 F N -0.335 119.311 119.950 -0.506 0.000 2.639 241 F HA 0.650 5.185 4.527 0.012 0.000 0.339 241 F C 0.391 175.594 175.800 -0.994 0.000 1.071 241 F CA -0.970 56.593 58.000 -0.729 0.000 0.994 241 F CB 2.163 40.690 39.000 -0.788 0.000 1.341 241 F HN 0.591 nan 8.300 nan 0.000 0.498 242 Q N 0.610 120.266 119.800 -0.240 0.000 2.456 242 Q HA 0.649 4.997 4.340 0.013 0.000 0.284 242 Q C -1.575 174.655 176.000 0.384 0.000 1.061 242 Q CA -1.345 54.554 55.803 0.161 0.000 0.799 242 Q CB 3.854 32.730 28.738 0.231 0.000 1.445 242 Q HN 0.533 nan 8.270 nan 0.000 0.411 243 K N 1.037 121.708 120.400 0.451 0.000 2.610 243 K HA 0.451 4.778 4.320 0.013 0.000 0.278 243 K C -2.081 174.639 176.600 0.201 0.000 0.964 243 K CA -0.579 55.834 56.287 0.211 0.000 0.859 243 K CB 1.850 34.483 32.500 0.222 0.000 1.434 243 K HN 0.774 nan 8.250 nan 0.000 0.410 244 W N 0.909 122.164 121.300 -0.075 0.000 3.118 244 W HA 0.821 5.491 4.660 0.016 0.000 0.328 244 W C -1.950 174.486 176.519 -0.139 0.000 1.239 244 W CA -1.087 56.123 57.345 -0.226 0.000 1.176 244 W CB 1.421 30.453 29.460 -0.713 0.000 1.433 244 W HN 0.699 nan 8.180 nan 0.000 0.562 245 A N 2.097 125.195 122.820 0.463 0.000 2.422 245 A HA 0.752 5.080 4.320 0.013 0.000 0.302 245 A C -0.724 177.207 177.584 0.578 0.000 1.041 245 A CA -0.418 51.909 52.037 0.483 0.000 0.708 245 A CB 1.705 20.904 19.000 0.330 0.000 1.257 245 A HN 0.918 nan 8.150 nan 0.000 0.414 246 S N 0.272 116.206 115.700 0.392 0.000 2.671 246 S HA 0.892 5.370 4.470 0.013 0.000 0.299 246 S C -0.983 173.505 174.600 -0.186 0.000 1.116 246 S CA -0.659 57.569 58.200 0.047 0.000 0.912 246 S CB 1.638 64.767 63.200 -0.118 0.000 1.130 246 S HN 2.065 nan 8.310 nan 0.000 0.501 247 V N 0.970 120.583 119.914 -0.502 0.000 2.969 247 V HA 0.620 4.748 4.120 0.013 0.000 0.304 247 V C -1.078 174.701 176.094 -0.525 0.000 1.192 247 V CA -0.591 61.399 62.300 -0.517 0.000 0.962 247 V CB 2.112 33.477 31.823 -0.764 0.000 1.045 247 V HN 1.361 nan 8.190 nan 0.000 0.428 248 V N 4.527 124.218 119.914 -0.371 0.000 2.530 248 V HA 0.835 4.963 4.120 0.013 0.000 0.282 248 V C -0.353 175.499 176.094 -0.404 0.000 1.048 248 V CA -0.098 62.002 62.300 -0.333 0.000 0.997 248 V CB 0.990 32.690 31.823 -0.205 0.000 0.987 248 V HN 0.661 nan 8.190 nan 0.000 0.477 249 V N 5.996 125.657 119.914 -0.422 0.000 2.789 249 V HA 0.519 4.646 4.120 0.013 0.000 0.311 249 V C -2.430 173.547 176.094 -0.195 0.000 1.073 249 V CA -1.754 60.297 62.300 -0.416 0.000 0.921 249 V CB 2.814 34.205 31.823 -0.720 0.000 1.009 249 V HN 0.863 nan 8.190 nan 0.000 0.426 250 P HA 0.111 nan 4.420 nan 0.000 0.270 250 P C -0.323 176.988 177.300 0.018 0.000 1.242 250 P CA -0.199 62.897 63.100 -0.007 0.000 0.768 250 P CB 0.834 32.559 31.700 0.042 0.000 0.820 251 L N 4.214 125.439 121.223 0.003 0.000 2.667 251 L HA 0.130 4.478 4.340 0.013 0.000 0.278 251 L C 1.393 178.307 176.870 0.074 0.000 1.217 251 L CA 2.324 57.190 54.840 0.044 0.000 0.935 251 L CB -0.924 41.156 42.059 0.035 0.000 1.193 251 L HN 0.845 nan 8.230 nan 0.000 0.493 252 G N 3.300 112.167 108.800 0.112 0.000 2.213 252 G HA2 -0.256 3.711 3.960 0.013 0.000 0.226 252 G HA3 -0.256 3.711 3.960 0.013 0.000 0.226 252 G C 0.894 175.870 174.900 0.127 0.000 0.992 252 G CA 0.298 45.464 45.100 0.109 0.000 0.632 252 G HN 0.608 nan 8.290 nan 0.000 0.511 253 K N 0.684 121.174 120.400 0.151 0.000 2.414 253 K HA 0.139 4.466 4.320 0.013 0.000 0.204 253 K C 1.881 178.670 176.600 0.316 0.000 1.026 253 K CA 0.400 56.803 56.287 0.193 0.000 1.108 253 K CB 0.335 32.954 32.500 0.197 0.000 0.855 253 K HN 0.566 nan 8.250 nan 0.000 0.517 254 E N 0.736 121.118 120.200 0.303 0.000 2.268 254 E HA -0.187 4.170 4.350 0.013 0.000 0.195 254 E C 1.175 178.036 176.600 0.434 0.000 0.995 254 E CA 0.886 57.520 56.400 0.391 0.000 0.836 254 E CB 0.058 29.950 29.700 0.321 0.000 0.763 254 E HN 0.155 nan 8.360 nan 0.000 0.491 255 Q N 0.769 120.755 119.800 0.310 0.000 2.437 255 Q HA -0.019 4.328 4.340 0.013 0.000 0.210 255 Q C 1.102 177.209 176.000 0.178 0.000 0.972 255 Q CA 0.807 56.749 55.803 0.232 0.000 0.903 255 Q CB -0.320 28.504 28.738 0.143 0.000 0.967 255 Q HN 0.445 nan 8.270 nan 0.000 0.486 256 N N -0.938 117.843 118.700 0.136 0.000 2.354 256 N HA -0.064 4.684 4.740 0.013 0.000 0.179 256 N C -0.351 175.108 175.510 -0.084 0.000 1.021 256 N CA 0.364 53.385 53.050 -0.049 0.000 0.887 256 N CB 0.127 38.474 38.487 -0.233 0.000 0.974 256 N HN 0.198 nan 8.380 nan 0.000 0.437 257 Y N 0.417 120.833 120.300 0.193 0.000 2.319 257 Y HA 0.281 4.839 4.550 0.013 0.000 0.328 257 Y C 0.687 176.856 175.900 0.448 0.000 1.133 257 Y CA -0.680 57.606 58.100 0.311 0.000 1.265 257 Y CB 0.904 39.509 38.460 0.241 0.000 1.218 257 Y HN -0.122 nan 8.280 nan 0.000 0.508 258 T N -0.547 114.323 114.554 0.525 0.000 2.893 258 T HA 0.487 4.845 4.350 0.013 0.000 0.291 258 T C -1.060 173.622 174.700 -0.030 0.000 1.028 258 T CA -0.950 61.295 62.100 0.242 0.000 0.995 258 T CB 1.298 70.226 68.868 0.099 0.000 1.051 258 T HN 0.792 nan 8.240 nan 0.000 0.470 259 c N 2.960 121.250 118.600 -0.518 0.000 2.322 259 c HA 0.795 5.373 4.570 0.013 0.000 0.324 259 c C 0.130 173.954 174.090 -0.443 0.000 1.284 259 c CA -0.611 55.175 56.329 -0.906 0.000 1.606 259 c CB 0.013 41.628 42.510 -1.491 0.000 2.251 259 c HN 1.085 nan 8.230 nan 0.000 0.502 260 R N 3.793 124.090 120.500 -0.338 0.000 2.407 260 R HA 0.763 5.111 4.340 0.013 0.000 0.303 260 R C -1.351 174.730 176.300 -0.365 0.000 0.981 260 R CA -0.297 55.605 56.100 -0.330 0.000 0.905 260 R CB 1.442 31.603 30.300 -0.231 0.000 1.099 260 R HN 0.686 nan 8.270 nan 0.000 0.459 261 V N 5.390 125.033 119.914 -0.452 0.000 2.444 261 V HA 0.382 4.510 4.120 0.013 0.000 0.294 261 V C -1.247 174.604 176.094 -0.405 0.000 1.022 261 V CA -0.761 61.350 62.300 -0.315 0.000 0.850 261 V CB 1.316 33.015 31.823 -0.207 0.000 0.992 261 V HN 0.669 nan 8.190 nan 0.000 0.426 262 Y N 3.521 123.775 120.300 -0.076 0.000 2.352 262 Y HA 0.784 5.342 4.550 0.013 0.000 0.339 262 Y C 0.010 175.901 175.900 -0.016 0.000 0.992 262 Y CA -0.514 57.558 58.100 -0.047 0.000 1.100 262 Y CB 1.698 40.124 38.460 -0.057 0.000 1.192 262 Y HN 0.798 nan 8.280 nan 0.000 0.458 263 H N 0.052 119.131 119.070 0.016 0.000 3.112 263 H HA 0.237 4.801 4.556 0.012 0.000 0.347 263 H C 0.062 175.389 175.328 -0.002 0.000 1.188 263 H CA -0.831 55.193 56.048 -0.040 0.000 1.240 263 H CB 1.503 31.201 29.762 -0.107 0.000 1.920 263 H HN 0.716 nan 8.280 nan 0.000 0.535 264 E N 2.257 122.118 120.200 -0.564 0.000 2.171 264 E HA -0.139 4.218 4.350 0.013 0.000 0.197 264 E C 1.746 178.279 176.600 -0.113 0.000 0.997 264 E CA 1.242 57.460 56.400 -0.302 0.000 0.810 264 E CB 0.047 29.549 29.700 -0.332 0.000 0.738 264 E HN 0.715 nan 8.360 nan 0.000 0.467 265 G N 0.752 109.561 108.800 0.014 0.000 2.572 265 G HA2 -0.065 3.902 3.960 0.013 0.000 0.216 265 G HA3 -0.065 3.902 3.960 0.013 0.000 0.216 265 G C 0.448 175.436 174.900 0.148 0.000 1.133 265 G CA -0.183 45.027 45.100 0.182 0.000 0.791 265 G HN -0.002 nan 8.290 nan 0.000 0.538 266 L N 2.079 123.386 121.223 0.139 0.000 2.360 266 L HA 0.257 4.605 4.340 0.013 0.000 0.276 266 L C -0.431 176.468 176.870 0.047 0.000 1.121 266 L CA -2.256 52.635 54.840 0.085 0.000 0.845 266 L CB 1.346 43.446 42.059 0.068 0.000 1.143 266 L HN -0.018 nan 8.230 nan 0.000 0.452 267 P HA -0.121 nan 4.420 nan 0.000 0.218 267 P C -0.312 176.999 177.300 0.018 0.000 1.149 267 P CA 0.945 64.061 63.100 0.027 0.000 0.817 267 P CB 0.439 32.154 31.700 0.024 0.000 0.785 268 E N -1.378 118.827 120.200 0.008 0.000 2.412 268 E HA 0.534 4.892 4.350 0.013 0.000 0.279 268 E C -3.259 173.318 176.600 -0.039 0.000 0.984 268 E CA -2.732 53.665 56.400 -0.005 0.000 0.788 268 E CB 1.001 30.695 29.700 -0.011 0.000 1.277 268 E HN -0.235 nan 8.360 nan 0.000 0.455 269 P HA 0.048 nan 4.420 nan 0.000 0.269 269 P C -0.900 176.275 177.300 -0.208 0.000 1.215 269 P CA -0.403 62.557 63.100 -0.233 0.000 0.780 269 P CB 0.343 31.762 31.700 -0.467 0.000 0.898 270 L N 2.250 123.334 121.223 -0.232 0.000 2.375 270 L HA 0.402 4.749 4.340 0.013 0.000 0.271 270 L C 0.383 177.137 176.870 -0.193 0.000 1.107 270 L CA 0.807 55.551 54.840 -0.160 0.000 0.806 270 L CB 0.629 42.614 42.059 -0.122 0.000 1.146 270 L HN 0.323 nan 8.230 nan 0.000 0.447 271 T N 4.532 119.010 114.554 -0.127 0.000 2.881 271 T HA 0.672 5.030 4.350 0.013 0.000 0.291 271 T C -0.503 174.152 174.700 -0.076 0.000 0.990 271 T CA -0.460 61.569 62.100 -0.118 0.000 0.976 271 T CB 0.904 69.725 68.868 -0.080 0.000 0.970 271 T HN 0.270 nan 8.240 nan 0.000 0.438 272 L N 3.091 124.257 121.223 -0.095 0.000 2.309 272 L HA 0.824 5.172 4.340 0.013 0.000 0.261 272 L C -0.164 176.723 176.870 0.029 0.000 1.021 272 L CA -1.413 53.409 54.840 -0.031 0.000 0.823 272 L CB 2.414 44.452 42.059 -0.035 0.000 1.366 272 L HN 0.658 nan 8.230 nan 0.000 0.423 273 R N -0.401 120.177 120.500 0.130 0.000 2.739 273 R HA 0.314 4.662 4.340 0.013 0.000 0.271 273 R C -1.350 175.157 176.300 0.345 0.000 1.010 273 R CA -0.861 55.395 56.100 0.261 0.000 0.897 273 R CB 1.471 31.885 30.300 0.190 0.000 1.236 273 R HN 0.729 nan 8.270 nan 0.000 0.466 274 W N 4.607 126.058 121.300 0.251 0.000 2.322 274 W HA 0.065 4.733 4.660 0.013 0.000 0.328 274 W C -0.693 175.902 176.519 0.128 0.000 1.395 274 W CA 0.876 58.347 57.345 0.210 0.000 1.267 274 W CB 0.382 29.979 29.460 0.230 0.000 1.259 274 W HN 0.821 nan 8.180 nan 0.000 0.560 275 E N 0.000 119.857 120.200 -0.571 0.000 2.725 275 E HA 0.000 4.358 4.350 0.013 0.000 0.291 275 E CA 0.000 55.968 56.400 -0.720 0.000 0.976 275 E CB 0.000 29.064 29.700 -1.059 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440