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 3q1o_1_D DATA FIRST_RESID 2 DATA SEQUENCE SSPNLSFYYN ECERFESFLK NHHLHLESFH PYLEKAFFEM VLNGGKRFRP DATA SEQUENCE KLFLAVLCAL VGQKDYSNQQ TEYFKIALSI ECLHTYSLIH DDLPCMDNAA DATA SEQUENCE LRRNHPTLHA KYDETTAVLI GDALNTYSFE LLSNALLESH IIVELIKILS DATA SEQUENCE ANGGIKGMIL GQALDCYFEN TPLNLEQLTF LHEHKTAKLI SASLIMGLVA DATA SEQUENCE SGIKDEELFK WLQAFGLKMG LCFQVLDDII DVTQDEEESG KTTHLDSAKN DATA SEQUENCE SFVNLLGLER ANNYAQTLKT EVLNDLDALK PAYPLLQENL NALLNTLFK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.007 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 2 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 3 S N 2.267 117.984 115.700 0.027 0.000 2.600 3 S HA 0.458 4.929 4.470 0.001 0.000 0.265 3 S C -1.606 173.025 174.600 0.051 0.000 1.325 3 S CA -0.572 57.648 58.200 0.032 0.000 1.002 3 S CB 0.134 63.353 63.200 0.031 0.000 0.921 3 S HN 0.334 nan 8.310 nan 0.000 0.554 4 P HA -0.073 nan 4.420 nan 0.000 0.218 4 P C 1.269 178.630 177.300 0.100 0.000 1.148 4 P CA 1.313 64.446 63.100 0.055 0.000 0.822 4 P CB -0.136 31.575 31.700 0.018 0.000 0.784 5 N N -0.737 118.017 118.700 0.090 0.000 2.106 5 N HA -0.137 4.603 4.740 0.001 0.000 0.188 5 N C 1.541 177.177 175.510 0.211 0.000 1.029 5 N CA 0.903 54.032 53.050 0.132 0.000 0.848 5 N CB -0.849 37.677 38.487 0.064 0.000 1.007 5 N HN -0.067 nan 8.380 nan 0.000 0.423 6 L N -0.348 120.987 121.223 0.187 0.000 2.217 6 L HA 0.129 4.470 4.340 0.001 0.000 0.211 6 L C 2.231 179.305 176.870 0.340 0.000 1.107 6 L CA 0.985 55.995 54.840 0.284 0.000 0.783 6 L CB -0.634 41.570 42.059 0.242 0.000 0.919 6 L HN 0.143 nan 8.230 nan 0.000 0.442 7 S N -1.532 114.300 115.700 0.221 0.000 2.428 7 S HA -0.154 4.316 4.470 0.001 0.000 0.230 7 S C 1.868 176.604 174.600 0.226 0.000 1.014 7 S CA 0.858 59.163 58.200 0.176 0.000 0.957 7 S CB -0.414 62.849 63.200 0.104 0.000 0.784 7 S HN 0.534 nan 8.310 nan 0.000 0.499 8 F N 1.489 121.490 119.950 0.086 0.000 2.113 8 F HA -0.046 4.482 4.527 0.001 0.000 0.297 8 F C 1.921 177.760 175.800 0.066 0.000 1.103 8 F CA 1.534 59.559 58.000 0.042 0.000 1.248 8 F CB -1.161 37.826 39.000 -0.022 0.000 0.999 8 F HN 0.380 nan 8.300 nan 0.000 0.475 9 Y N -0.348 119.801 120.300 -0.252 0.000 2.181 9 Y HA -0.258 4.293 4.550 0.001 0.000 0.288 9 Y C 2.156 177.930 175.900 -0.211 0.000 1.146 9 Y CA 1.943 59.820 58.100 -0.372 0.000 1.164 9 Y CB -1.286 37.037 38.460 -0.228 0.000 0.982 9 Y HN 0.176 nan 8.280 nan 0.000 0.515 10 Y N 0.706 120.796 120.300 -0.349 0.000 2.274 10 Y HA -0.232 4.318 4.550 0.001 0.000 0.290 10 Y C 2.757 178.519 175.900 -0.230 0.000 1.145 10 Y CA 1.966 59.857 58.100 -0.349 0.000 1.203 10 Y CB -0.513 37.867 38.460 -0.134 0.000 0.984 10 Y HN 0.314 nan 8.280 nan 0.000 0.533 11 N N 0.044 118.751 118.700 0.012 0.000 2.216 11 N HA -0.156 4.584 4.740 0.001 0.000 0.183 11 N C 1.400 176.919 175.510 0.016 0.000 1.017 11 N CA 0.981 54.055 53.050 0.040 0.000 0.861 11 N CB 0.142 38.687 38.487 0.096 0.000 0.986 11 N HN 0.311 nan 8.380 nan 0.000 0.428 12 E N 0.462 120.603 120.200 -0.098 0.000 2.204 12 E HA -0.072 4.278 4.350 0.001 0.000 0.194 12 E C 2.062 178.660 176.600 -0.004 0.000 0.989 12 E CA 0.379 56.796 56.400 0.029 0.000 0.824 12 E CB -0.420 29.204 29.700 -0.126 0.000 0.756 12 E HN 0.467 nan 8.360 nan 0.000 0.477 13 C N 0.772 119.953 119.300 -0.197 0.000 2.446 13 C HA 0.005 4.466 4.460 0.001 0.000 0.279 13 C C 2.386 177.353 174.990 -0.039 0.000 1.366 13 C CA 0.143 59.051 59.018 -0.183 0.000 1.763 13 C CB -0.526 26.976 27.740 -0.396 0.000 1.929 13 C HN 0.460 nan 8.230 nan 0.000 0.509 14 E N 0.421 120.615 120.200 -0.010 0.000 2.158 14 E HA -0.084 4.266 4.350 0.001 0.000 0.191 14 E C 2.361 179.011 176.600 0.082 0.000 0.982 14 E CA 0.598 57.023 56.400 0.041 0.000 0.823 14 E CB -0.108 29.626 29.700 0.057 0.000 0.766 14 E HN 0.584 nan 8.360 nan 0.000 0.468 15 R N -0.028 120.557 120.500 0.142 0.000 2.090 15 R HA -0.077 4.264 4.340 0.001 0.000 0.228 15 R C 2.189 178.607 176.300 0.196 0.000 1.110 15 R CA 0.806 57.068 56.100 0.271 0.000 0.973 15 R CB -0.229 30.352 30.300 0.467 0.000 0.869 15 R HN 0.154 nan 8.270 nan 0.000 0.440 16 F N 2.180 121.929 119.950 -0.334 0.000 2.186 16 F HA -0.166 4.361 4.527 0.001 0.000 0.299 16 F C 2.191 177.901 175.800 -0.151 0.000 1.090 16 F CA 1.550 59.124 58.000 -0.709 0.000 1.307 16 F CB -0.055 38.440 39.000 -0.842 0.000 1.019 16 F HN -0.109 nan 8.300 nan 0.000 0.489 17 E N -0.070 120.031 120.200 -0.164 0.000 2.153 17 E HA -0.134 4.216 4.350 0.001 0.000 0.194 17 E C 2.250 178.790 176.600 -0.100 0.000 0.988 17 E CA 1.513 57.818 56.400 -0.158 0.000 0.811 17 E CB -0.369 29.316 29.700 -0.025 0.000 0.746 17 E HN 0.347 nan 8.360 nan 0.000 0.466 18 S N -0.537 115.163 115.700 -0.000 0.000 2.357 18 S HA -0.074 4.397 4.470 0.001 0.000 0.221 18 S C 1.535 176.189 174.600 0.091 0.000 1.031 18 S CA 0.847 59.086 58.200 0.066 0.000 0.982 18 S CB -0.465 62.813 63.200 0.131 0.000 0.853 18 S HN 0.447 nan 8.310 nan 0.000 0.458 19 F N 2.163 122.098 119.950 -0.025 0.000 2.126 19 F HA -0.119 4.409 4.527 0.001 0.000 0.299 19 F C 1.918 177.675 175.800 -0.073 0.000 1.096 19 F CA 1.245 59.259 58.000 0.024 0.000 1.255 19 F CB -0.377 38.707 39.000 0.139 0.000 0.997 19 F HN 0.142 nan 8.300 nan 0.000 0.479 20 L N 0.355 121.422 121.223 -0.259 0.000 2.027 20 L HA -0.211 4.129 4.340 0.001 0.000 0.206 20 L C 2.628 179.464 176.870 -0.057 0.000 1.074 20 L CA 1.763 56.448 54.840 -0.258 0.000 0.745 20 L CB -0.608 41.197 42.059 -0.424 0.000 0.898 20 L HN 0.118 nan 8.230 nan 0.000 0.433 21 K N -0.502 119.862 120.400 -0.060 0.000 2.148 21 K HA -0.135 4.186 4.320 0.001 0.000 0.204 21 K C 1.225 177.818 176.600 -0.012 0.000 1.050 21 K CA 1.290 57.572 56.287 -0.009 0.000 0.942 21 K CB 0.051 32.549 32.500 -0.004 0.000 0.724 21 K HN 0.411 nan 8.250 nan 0.000 0.446 22 N N 0.502 119.191 118.700 -0.019 0.000 2.322 22 N HA -0.065 4.676 4.740 0.001 0.000 0.194 22 N C -0.525 174.972 175.510 -0.020 0.000 1.126 22 N CA 0.133 53.204 53.050 0.034 0.000 0.845 22 N CB 0.075 38.590 38.487 0.046 0.000 0.976 22 N HN 0.238 nan 8.380 nan 0.000 0.475 23 H N 1.111 119.987 119.070 -0.323 0.000 2.955 23 H HA 0.085 4.641 4.556 0.001 0.000 0.290 23 H C -0.447 174.519 175.328 -0.604 0.000 1.047 23 H CA 0.524 56.260 56.048 -0.520 0.000 1.484 23 H CB -0.018 29.317 29.762 -0.712 0.000 1.501 23 H HN 0.079 nan 8.280 nan 0.000 0.521 24 H N 5.391 123.991 119.070 -0.783 0.000 2.529 24 H HA 0.213 4.769 4.556 0.001 0.000 0.348 24 H C -0.860 173.998 175.328 -0.783 0.000 1.079 24 H CA -0.926 54.718 56.048 -0.673 0.000 1.198 24 H CB 1.956 31.385 29.762 -0.555 0.000 1.521 24 H HN 0.518 nan 8.280 nan 0.000 0.514 25 L N 4.834 125.740 121.223 -0.529 0.000 2.298 25 L HA 0.255 4.595 4.340 0.001 0.000 0.284 25 L C -0.504 176.140 176.870 -0.375 0.000 1.013 25 L CA -0.626 53.974 54.840 -0.399 0.000 0.824 25 L CB 0.511 42.400 42.059 -0.283 0.000 1.221 25 L HN 0.606 nan 8.230 nan 0.000 0.418 26 H N 7.017 126.033 119.070 -0.091 0.000 2.846 26 H HA 0.264 4.820 4.556 0.001 0.000 0.278 26 H C -0.686 174.586 175.328 -0.092 0.000 1.117 26 H CA -0.148 55.860 56.048 -0.067 0.000 1.406 26 H CB 1.302 31.033 29.762 -0.053 0.000 1.445 26 H HN 0.510 nan 8.280 nan 0.000 0.469 27 L N 4.092 125.307 121.223 -0.014 0.000 2.318 27 L HA 0.245 4.585 4.340 0.001 0.000 0.277 27 L C -0.159 176.686 176.870 -0.042 0.000 1.008 27 L CA -0.486 54.307 54.840 -0.079 0.000 0.846 27 L CB 0.961 42.918 42.059 -0.169 0.000 1.220 27 L HN 0.510 nan 8.230 nan 0.000 0.423 28 E N 3.349 123.531 120.200 -0.031 0.000 2.089 28 E HA 0.344 4.694 4.350 0.001 0.000 0.284 28 E C -0.632 175.948 176.600 -0.033 0.000 1.023 28 E CA -0.152 56.240 56.400 -0.013 0.000 0.819 28 E CB 1.305 31.006 29.700 0.001 0.000 1.076 28 E HN 0.617 nan 8.360 nan 0.000 0.396 29 S N 1.641 117.322 115.700 -0.032 0.000 2.611 29 S HA 0.291 4.762 4.470 0.001 0.000 0.268 29 S C -0.248 174.347 174.600 -0.008 0.000 1.156 29 S CA -1.009 57.140 58.200 -0.085 0.000 0.817 29 S CB 0.170 63.236 63.200 -0.224 0.000 1.122 29 S HN 0.492 nan 8.310 nan 0.000 0.466 30 F N 0.146 120.097 119.950 0.001 0.000 2.663 30 F HA 0.461 4.989 4.527 0.001 0.000 0.299 30 F C 0.693 176.476 175.800 -0.029 0.000 1.143 30 F CA -0.651 57.341 58.000 -0.013 0.000 1.387 30 F CB -0.386 38.600 39.000 -0.024 0.000 1.019 30 F HN 0.713 nan 8.300 nan 0.000 0.523 31 H N 2.797 121.703 119.070 -0.274 0.000 2.580 31 H HA 0.234 4.790 4.556 0.001 0.000 0.322 31 H C -1.563 173.643 175.328 -0.203 0.000 1.082 31 H CA -1.831 54.048 56.048 -0.282 0.000 1.383 31 H CB 1.788 31.329 29.762 -0.369 0.000 1.450 31 H HN 0.033 nan 8.280 nan 0.000 0.505 32 P HA -0.173 nan 4.420 nan 0.000 0.213 32 P C 0.436 177.781 177.300 0.075 0.000 1.170 32 P CA 1.715 64.755 63.100 -0.098 0.000 0.898 32 P CB 0.009 31.609 31.700 -0.167 0.000 0.787 33 Y N -3.619 116.817 120.300 0.228 0.000 2.453 33 Y HA 0.424 4.975 4.550 0.001 0.000 0.247 33 Y C 1.673 177.555 175.900 -0.031 0.000 1.124 33 Y CA -0.598 57.557 58.100 0.091 0.000 1.243 33 Y CB -1.169 37.309 38.460 0.029 0.000 1.213 33 Y HN -0.245 nan 8.280 nan 0.000 0.523 34 L N 1.424 122.625 121.223 -0.037 0.000 2.079 34 L HA -0.149 4.191 4.340 0.001 0.000 0.210 34 L C 2.488 179.311 176.870 -0.079 0.000 1.081 34 L CA 2.005 56.692 54.840 -0.255 0.000 0.752 34 L CB -0.453 41.161 42.059 -0.742 0.000 0.896 34 L HN 0.463 nan 8.230 nan 0.000 0.433 35 E N -0.765 119.410 120.200 -0.041 0.000 2.072 35 E HA -0.272 4.079 4.350 0.001 0.000 0.191 35 E C 2.189 178.832 176.600 0.072 0.000 0.985 35 E CA 1.159 57.554 56.400 -0.007 0.000 0.801 35 E CB -0.006 29.687 29.700 -0.012 0.000 0.750 35 E HN 0.424 nan 8.360 nan 0.000 0.452 36 K N -0.097 120.355 120.400 0.086 0.000 2.062 36 K HA -0.047 4.273 4.320 0.001 0.000 0.205 36 K C 2.020 178.685 176.600 0.110 0.000 1.051 36 K CA 0.883 57.230 56.287 0.100 0.000 0.941 36 K CB -0.065 32.510 32.500 0.123 0.000 0.719 36 K HN 0.098 nan 8.250 nan 0.000 0.440 37 A N 0.911 123.781 122.820 0.083 0.000 1.969 37 A HA -0.153 4.167 4.320 0.001 0.000 0.218 37 A C 1.891 179.512 177.584 0.062 0.000 1.169 37 A CA 1.026 53.075 52.037 0.020 0.000 0.635 37 A CB -0.717 18.128 19.000 -0.258 0.000 0.810 37 A HN 0.495 nan 8.150 nan 0.000 0.445 38 F N -0.657 119.266 119.950 -0.045 0.000 2.065 38 F HA -0.193 4.335 4.527 0.001 0.000 0.298 38 F C 1.697 177.518 175.800 0.035 0.000 1.112 38 F CA 2.075 60.054 58.000 -0.035 0.000 1.212 38 F CB -0.436 38.517 39.000 -0.079 0.000 0.975 38 F HN 0.228 nan 8.300 nan 0.000 0.476 39 F N 0.684 120.441 119.950 -0.323 0.000 2.749 39 F HA 0.159 4.686 4.527 0.001 0.000 0.300 39 F C 2.158 177.809 175.800 -0.248 0.000 1.103 39 F CA 0.479 58.225 58.000 -0.423 0.000 1.342 39 F CB -0.539 38.307 39.000 -0.256 0.000 1.098 39 F HN 0.121 nan 8.300 nan 0.000 0.586 40 E N -0.104 120.044 120.200 -0.088 0.000 2.065 40 E HA -0.283 4.067 4.350 0.001 0.000 0.201 40 E C 2.102 178.583 176.600 -0.198 0.000 1.016 40 E CA 1.739 58.084 56.400 -0.092 0.000 0.818 40 E CB -0.080 29.622 29.700 0.004 0.000 0.749 40 E HN 0.183 nan 8.360 nan 0.000 0.453 41 M N 0.243 119.710 119.600 -0.222 0.000 2.476 41 M HA -0.075 4.405 4.480 0.001 0.000 0.262 41 M C 2.054 178.168 176.300 -0.310 0.000 1.079 41 M CA 0.635 55.799 55.300 -0.228 0.000 1.104 41 M CB 0.060 32.559 32.600 -0.169 0.000 1.409 41 M HN 0.131 nan 8.290 nan 0.000 0.467 42 V N -0.114 119.493 119.914 -0.510 0.000 2.453 42 V HA -0.218 3.902 4.120 0.001 0.000 0.247 42 V C 2.334 178.161 176.094 -0.445 0.000 1.048 42 V CA 1.109 63.027 62.300 -0.637 0.000 1.049 42 V CB -0.700 30.293 31.823 -1.383 0.000 0.672 42 V HN 0.360 nan 8.190 nan 0.000 0.457 43 L N -0.100 120.902 121.223 -0.369 0.000 2.007 43 L HA -0.067 4.274 4.340 0.001 0.000 0.205 43 L C 1.063 177.809 176.870 -0.206 0.000 1.073 43 L CA 1.253 55.977 54.840 -0.193 0.000 0.744 43 L CB -0.704 41.290 42.059 -0.108 0.000 0.898 43 L HN 0.337 nan 8.230 nan 0.000 0.435 44 N N 1.214 119.736 118.700 -0.296 0.000 2.383 44 N HA 0.159 4.900 4.740 0.001 0.000 0.295 44 N C 0.538 175.949 175.510 -0.165 0.000 1.281 44 N CA 0.297 53.075 53.050 -0.454 0.000 1.048 44 N CB -0.141 37.971 38.487 -0.625 0.000 1.455 44 N HN 0.438 nan 8.380 nan 0.000 0.488 45 G N 1.220 109.990 108.800 -0.050 0.000 2.804 45 G HA2 0.143 4.104 3.960 0.001 0.000 0.230 45 G HA3 0.143 4.104 3.960 0.001 0.000 0.230 45 G C -0.023 174.886 174.900 0.015 0.000 1.386 45 G CA -0.696 44.429 45.100 0.042 0.000 0.875 45 G HN 0.960 nan 8.290 nan 0.000 0.557 46 G N -1.476 107.351 108.800 0.046 0.000 3.101 46 G HA2 0.357 4.318 3.960 0.001 0.000 0.672 46 G HA3 0.357 4.318 3.960 0.001 0.000 0.672 46 G C 0.196 175.136 174.900 0.067 0.000 1.331 46 G CA 0.600 45.738 45.100 0.063 0.000 0.925 46 G HN 0.984 nan 8.290 nan 0.000 0.596 47 K N 0.580 121.028 120.400 0.080 0.000 2.504 47 K HA 0.008 4.329 4.320 0.001 0.000 0.195 47 K C 1.480 178.132 176.600 0.086 0.000 1.036 47 K CA 0.288 56.618 56.287 0.073 0.000 0.984 47 K CB -0.047 32.492 32.500 0.065 0.000 0.788 47 K HN 0.474 nan 8.250 nan 0.000 0.488 48 R N -0.924 119.630 120.500 0.089 0.000 3.627 48 R HA -0.204 4.136 4.340 0.001 0.000 0.281 48 R C 0.628 176.950 176.300 0.037 0.000 1.140 48 R CA 0.286 56.437 56.100 0.084 0.000 0.761 48 R CB -2.802 27.584 30.300 0.143 0.000 1.181 48 R HN 0.286 nan 8.270 nan 0.000 0.472 49 F N 0.124 119.989 119.950 -0.143 0.000 2.134 49 F HA -0.102 4.425 4.527 0.001 0.000 0.299 49 F C 2.013 177.677 175.800 -0.227 0.000 1.097 49 F CA 1.877 59.755 58.000 -0.204 0.000 1.264 49 F CB -0.015 38.812 39.000 -0.289 0.000 1.001 49 F HN 0.080 nan 8.300 nan 0.000 0.479 50 R N 0.047 120.294 120.500 -0.420 0.000 2.075 50 R HA -0.072 4.268 4.340 0.001 0.000 0.232 50 R C -0.452 175.654 176.300 -0.323 0.000 1.126 50 R CA 1.694 57.513 56.100 -0.467 0.000 0.963 50 R CB -1.770 28.316 30.300 -0.358 0.000 0.858 50 R HN 0.275 nan 8.270 nan 0.000 0.435 51 P HA -0.170 nan 4.420 nan 0.000 0.215 51 P C 0.502 177.648 177.300 -0.256 0.000 1.153 51 P CA 1.456 64.351 63.100 -0.342 0.000 0.853 51 P CB 0.078 31.460 31.700 -0.529 0.000 0.788 52 K N -0.700 119.566 120.400 -0.224 0.000 2.097 52 K HA -0.083 4.237 4.320 0.001 0.000 0.206 52 K C 2.070 178.597 176.600 -0.122 0.000 1.049 52 K CA 1.061 57.272 56.287 -0.127 0.000 0.933 52 K CB -0.668 31.789 32.500 -0.070 0.000 0.717 52 K HN 0.149 nan 8.250 nan 0.000 0.442 53 L N -0.130 120.904 121.223 -0.314 0.000 2.093 53 L HA -0.164 4.176 4.340 0.001 0.000 0.208 53 L C 2.285 179.038 176.870 -0.195 0.000 1.085 53 L CA 1.028 55.664 54.840 -0.340 0.000 0.755 53 L CB -0.301 41.425 42.059 -0.555 0.000 0.904 53 L HN 0.170 nan 8.230 nan 0.000 0.435 54 F N 0.424 120.204 119.950 -0.283 0.000 2.163 54 F HA -0.160 4.368 4.527 0.001 0.000 0.297 54 F C 2.129 177.816 175.800 -0.189 0.000 1.094 54 F CA 1.341 59.206 58.000 -0.226 0.000 1.290 54 F CB 0.027 38.885 39.000 -0.237 0.000 1.017 54 F HN -0.139 nan 8.300 nan 0.000 0.483 55 L N 0.169 121.234 121.223 -0.263 0.000 2.156 55 L HA -0.084 4.257 4.340 0.001 0.000 0.208 55 L C 2.804 179.515 176.870 -0.264 0.000 1.095 55 L CA 0.870 55.552 54.840 -0.263 0.000 0.770 55 L CB -1.108 40.935 42.059 -0.027 0.000 0.914 55 L HN 0.250 nan 8.230 nan 0.000 0.439 56 A N -0.221 122.404 122.820 -0.325 0.000 1.972 56 A HA -0.127 4.194 4.320 0.001 0.000 0.219 56 A C 2.278 179.568 177.584 -0.491 0.000 1.169 56 A CA 1.708 53.315 52.037 -0.717 0.000 0.635 56 A CB -0.608 18.006 19.000 -0.644 0.000 0.810 56 A HN 0.224 nan 8.150 nan 0.000 0.446 57 V N -0.965 118.713 119.914 -0.394 0.000 2.535 57 V HA -0.112 4.009 4.120 0.001 0.000 0.246 57 V C 2.362 178.248 176.094 -0.347 0.000 1.045 57 V CA 1.573 63.674 62.300 -0.332 0.000 1.058 57 V CB -0.489 31.171 31.823 -0.272 0.000 0.689 57 V HN 0.530 nan 8.190 nan 0.000 0.461 58 L N -0.031 120.911 121.223 -0.468 0.000 2.049 58 L HA -0.018 4.323 4.340 0.001 0.000 0.203 58 L C 1.972 178.678 176.870 -0.275 0.000 1.074 58 L CA 1.753 56.318 54.840 -0.459 0.000 0.749 58 L CB -0.514 41.096 42.059 -0.749 0.000 0.907 58 L HN 0.314 nan 8.230 nan 0.000 0.439 59 C N 0.636 119.777 119.300 -0.265 0.000 2.493 59 C HA 0.304 4.765 4.460 0.001 0.000 0.318 59 C C 1.872 176.847 174.990 -0.025 0.000 1.411 59 C CA 0.561 59.493 59.018 -0.143 0.000 1.589 59 C CB -2.514 25.032 27.740 -0.322 0.000 1.595 59 C HN 0.628 nan 8.230 nan 0.000 0.600 60 A N -1.246 121.515 122.820 -0.098 0.000 2.334 60 A HA 0.340 4.661 4.320 0.001 0.000 0.184 60 A C 1.406 178.952 177.584 -0.064 0.000 1.594 60 A CA 0.092 52.079 52.037 -0.084 0.000 1.162 60 A CB 0.042 18.948 19.000 -0.156 0.000 1.426 60 A HN 0.437 nan 8.150 nan 0.000 0.494 61 L N -0.598 120.576 121.223 -0.082 0.000 2.470 61 L HA 0.286 4.626 4.340 0.001 0.000 0.219 61 L C 0.468 177.322 176.870 -0.027 0.000 1.071 61 L CA 0.422 55.230 54.840 -0.052 0.000 0.850 61 L CB 1.130 43.143 42.059 -0.077 0.000 1.040 61 L HN 0.197 nan 8.230 nan 0.000 0.475 62 V N 0.440 120.340 119.914 -0.023 0.000 2.472 62 V HA 0.627 4.748 4.120 0.001 0.000 0.290 62 V C 0.384 176.488 176.094 0.017 0.000 1.037 62 V CA -0.643 61.673 62.300 0.027 0.000 0.908 62 V CB 1.491 33.363 31.823 0.082 0.000 0.985 62 V HN 0.139 nan 8.190 nan 0.000 0.454 63 G N 3.722 112.522 108.800 0.001 0.000 2.527 63 G HA2 0.212 4.173 3.960 0.001 0.000 0.248 63 G HA3 0.212 4.173 3.960 0.001 0.000 0.248 63 G C 0.379 175.229 174.900 -0.083 0.000 1.231 63 G CA -0.228 44.833 45.100 -0.066 0.000 0.838 63 G HN 0.839 nan 8.290 nan 0.000 0.570 64 Q N 0.385 120.022 119.800 -0.272 0.000 2.291 64 Q HA -0.131 4.209 4.340 0.001 0.000 0.206 64 Q C 2.222 178.188 176.000 -0.057 0.000 0.976 64 Q CA 1.230 56.830 55.803 -0.338 0.000 0.875 64 Q CB -0.002 28.384 28.738 -0.588 0.000 0.927 64 Q HN 0.507 nan 8.270 nan 0.000 0.450 65 K N 0.821 121.197 120.400 -0.040 0.000 2.025 65 K HA -0.141 4.179 4.320 0.001 0.000 0.207 65 K C 1.237 177.867 176.600 0.049 0.000 1.049 65 K CA 1.739 58.028 56.287 0.002 0.000 0.933 65 K CB 0.034 32.527 32.500 -0.011 0.000 0.714 65 K HN 0.250 nan 8.250 nan 0.000 0.438 66 D N -1.407 119.040 120.400 0.078 0.000 2.333 66 D HA -0.073 4.567 4.640 0.001 0.000 0.208 66 D C 1.343 177.751 176.300 0.179 0.000 0.984 66 D CA 0.267 54.329 54.000 0.103 0.000 0.873 66 D CB -0.115 40.744 40.800 0.097 0.000 0.935 66 D HN 0.187 nan 8.370 nan 0.000 0.521 67 Y N 1.426 121.789 120.300 0.104 0.000 2.314 67 Y HA -0.125 4.426 4.550 0.001 0.000 0.293 67 Y C 2.000 177.988 175.900 0.147 0.000 1.129 67 Y CA 0.905 59.135 58.100 0.217 0.000 1.201 67 Y CB 0.106 38.709 38.460 0.237 0.000 0.999 67 Y HN -0.141 nan 8.280 nan 0.000 0.541 68 S N 0.337 116.134 115.700 0.162 0.000 2.370 68 S HA -0.231 4.240 4.470 0.001 0.000 0.226 68 S C 1.669 176.232 174.600 -0.061 0.000 1.033 68 S CA 1.673 59.910 58.200 0.062 0.000 1.011 68 S CB -0.544 62.697 63.200 0.069 0.000 0.852 68 S HN 0.617 nan 8.310 nan 0.000 0.457 69 N N 0.679 119.341 118.700 -0.065 0.000 2.120 69 N HA -0.087 4.654 4.740 0.001 0.000 0.188 69 N C 1.086 176.473 175.510 -0.206 0.000 1.024 69 N CA 0.980 53.967 53.050 -0.105 0.000 0.852 69 N CB 0.013 38.456 38.487 -0.074 0.000 1.003 69 N HN 0.434 nan 8.380 nan 0.000 0.424 70 Q N 0.293 119.898 119.800 -0.324 0.000 2.172 70 Q HA 0.065 4.406 4.340 0.001 0.000 0.217 70 Q C 0.849 176.408 176.000 -0.735 0.000 0.832 70 Q CA -0.083 55.380 55.803 -0.566 0.000 1.010 70 Q CB 0.769 29.013 28.738 -0.824 0.000 1.133 70 Q HN 0.449 nan 8.270 nan 0.000 0.489 71 Q N 1.230 120.666 119.800 -0.607 0.000 2.096 71 Q HA -0.137 4.203 4.340 0.001 0.000 0.204 71 Q C 1.056 176.578 176.000 -0.797 0.000 0.982 71 Q CA 2.033 57.371 55.803 -0.775 0.000 0.850 71 Q CB 0.207 28.549 28.738 -0.659 0.000 0.901 71 Q HN 0.358 nan 8.270 nan 0.000 0.422 72 T N 1.053 115.293 114.554 -0.525 0.000 2.867 72 T HA -0.095 4.255 4.350 0.001 0.000 0.268 72 T C 1.388 175.932 174.700 -0.261 0.000 1.057 72 T CA 1.141 63.021 62.100 -0.367 0.000 1.136 72 T CB -0.062 68.743 68.868 -0.104 0.000 0.874 72 T HN 0.292 nan 8.240 nan 0.000 0.466 73 E N 0.801 120.828 120.200 -0.288 0.000 2.107 73 E HA -0.030 4.320 4.350 0.001 0.000 0.191 73 E C 1.907 178.442 176.600 -0.108 0.000 0.982 73 E CA 0.982 57.252 56.400 -0.217 0.000 0.809 73 E CB -0.496 29.011 29.700 -0.322 0.000 0.756 73 E HN 0.571 nan 8.360 nan 0.000 0.459 74 Y N -0.303 119.966 120.300 -0.051 0.000 2.352 74 Y HA -0.100 4.451 4.550 0.001 0.000 0.292 74 Y C 2.060 178.137 175.900 0.296 0.000 1.136 74 Y CA 0.287 58.476 58.100 0.149 0.000 1.227 74 Y CB -0.457 38.066 38.460 0.106 0.000 0.991 74 Y HN -0.007 nan 8.280 nan 0.000 0.545 75 F N 0.182 120.105 119.950 -0.045 0.000 2.293 75 F HA -0.058 4.469 4.527 0.001 0.000 0.297 75 F C 2.025 177.763 175.800 -0.104 0.000 1.089 75 F CA 0.637 58.504 58.000 -0.222 0.000 1.377 75 F CB -0.668 37.751 39.000 -0.968 0.000 1.051 75 F HN 0.005 nan 8.300 nan 0.000 0.511 76 K N 0.243 120.710 120.400 0.112 0.000 2.025 76 K HA -0.114 4.207 4.320 0.001 0.000 0.207 76 K C 2.089 178.732 176.600 0.072 0.000 1.049 76 K CA 1.381 57.801 56.287 0.222 0.000 0.933 76 K CB -0.328 32.273 32.500 0.169 0.000 0.714 76 K HN 0.194 nan 8.250 nan 0.000 0.438 77 I N 1.083 121.644 120.570 -0.014 0.000 2.208 77 I HA -0.288 3.882 4.170 0.001 0.000 0.245 77 I C 2.460 178.294 176.117 -0.471 0.000 1.097 77 I CA 1.224 62.392 61.300 -0.220 0.000 1.363 77 I CB -0.375 37.512 38.000 -0.188 0.000 1.051 77 I HN 0.150 nan 8.210 nan 0.000 0.413 78 A N 0.366 122.912 122.820 -0.456 0.000 1.969 78 A HA -0.160 4.161 4.320 0.001 0.000 0.218 78 A C 2.207 179.697 177.584 -0.158 0.000 1.169 78 A CA 1.219 52.924 52.037 -0.555 0.000 0.635 78 A CB -0.566 18.059 19.000 -0.625 0.000 0.810 78 A HN 0.379 nan 8.150 nan 0.000 0.445 79 L N 0.601 121.940 121.223 0.193 0.000 2.156 79 L HA -0.064 4.276 4.340 0.001 0.000 0.208 79 L C 2.692 179.601 176.870 0.065 0.000 1.095 79 L CA 2.357 57.388 54.840 0.318 0.000 0.770 79 L CB -0.581 41.704 42.059 0.377 0.000 0.914 79 L HN 0.494 nan 8.230 nan 0.000 0.439 80 S N -0.696 114.963 115.700 -0.068 0.000 2.368 80 S HA -0.175 4.295 4.470 0.001 0.000 0.224 80 S C 2.074 176.575 174.600 -0.166 0.000 1.029 80 S CA 1.435 59.536 58.200 -0.165 0.000 0.988 80 S CB -0.940 62.102 63.200 -0.264 0.000 0.838 80 S HN 0.475 nan 8.310 nan 0.000 0.462 81 I N 1.779 122.234 120.570 -0.192 0.000 2.208 81 I HA -0.158 4.012 4.170 0.001 0.000 0.245 81 I C 2.957 179.041 176.117 -0.056 0.000 1.097 81 I CA 1.907 63.111 61.300 -0.161 0.000 1.363 81 I CB -0.485 37.366 38.000 -0.247 0.000 1.051 81 I HN 0.350 nan 8.210 nan 0.000 0.413 82 E N 0.591 120.778 120.200 -0.021 0.000 2.150 82 E HA -0.175 4.175 4.350 0.001 0.000 0.193 82 E C 2.178 178.796 176.600 0.030 0.000 0.985 82 E CA 1.307 57.737 56.400 0.051 0.000 0.814 82 E CB -0.230 29.542 29.700 0.120 0.000 0.752 82 E HN 0.451 nan 8.360 nan 0.000 0.466 83 C N -0.325 118.975 119.300 0.001 0.000 2.457 83 C HA 0.058 4.518 4.460 0.001 0.000 0.278 83 C C 2.574 177.600 174.990 0.059 0.000 1.309 83 C CA 0.453 59.468 59.018 -0.006 0.000 1.735 83 C CB -0.958 26.815 27.740 0.056 0.000 1.992 83 C HN 0.475 nan 8.230 nan 0.000 0.493 84 L N 0.155 121.422 121.223 0.073 0.000 2.056 84 L HA -0.123 4.217 4.340 0.001 0.000 0.207 84 L C 2.607 179.586 176.870 0.182 0.000 1.078 84 L CA 2.087 57.052 54.840 0.207 0.000 0.749 84 L CB -0.690 41.436 42.059 0.111 0.000 0.901 84 L HN 0.473 nan 8.230 nan 0.000 0.433 85 H N -1.238 117.837 119.070 0.008 0.000 2.353 85 H HA -0.154 4.403 4.556 0.001 0.000 0.300 85 H C 1.950 177.238 175.328 -0.066 0.000 1.090 85 H CA 2.280 58.306 56.048 -0.035 0.000 1.327 85 H CB -0.229 29.515 29.762 -0.031 0.000 1.383 85 H HN 0.307 nan 8.280 nan 0.000 0.508 86 T N 0.109 114.566 114.554 -0.162 0.000 2.777 86 T HA -0.192 4.159 4.350 0.001 0.000 0.266 86 T C 1.671 176.246 174.700 -0.208 0.000 1.040 86 T CA 1.405 63.366 62.100 -0.233 0.000 1.141 86 T CB -0.674 68.078 68.868 -0.193 0.000 0.868 86 T HN 0.635 nan 8.240 nan 0.000 0.444 87 Y N 3.032 123.218 120.300 -0.189 0.000 2.181 87 Y HA -0.154 4.397 4.550 0.001 0.000 0.288 87 Y C 2.562 178.336 175.900 -0.210 0.000 1.146 87 Y CA 1.302 59.275 58.100 -0.212 0.000 1.164 87 Y CB -1.030 37.344 38.460 -0.143 0.000 0.982 87 Y HN 0.249 nan 8.280 nan 0.000 0.515 88 S N 1.030 116.148 115.700 -0.970 0.000 2.370 88 S HA -0.226 4.244 4.470 0.001 0.000 0.226 88 S C 1.931 176.297 174.600 -0.391 0.000 1.033 88 S CA 1.739 59.434 58.200 -0.843 0.000 1.011 88 S CB -1.222 61.651 63.200 -0.546 0.000 0.852 88 S HN 0.593 nan 8.310 nan 0.000 0.457 89 L N 0.474 121.486 121.223 -0.352 0.000 2.141 89 L HA 0.043 4.384 4.340 0.001 0.000 0.209 89 L C 2.613 179.417 176.870 -0.111 0.000 1.094 89 L CA 1.066 55.778 54.840 -0.213 0.000 0.763 89 L CB -0.634 41.268 42.059 -0.262 0.000 0.908 89 L HN 0.310 nan 8.230 nan 0.000 0.437 90 I N -0.799 119.690 120.570 -0.134 0.000 2.252 90 I HA -0.294 3.876 4.170 0.001 0.000 0.245 90 I C 2.393 178.554 176.117 0.073 0.000 1.102 90 I CA 1.432 62.709 61.300 -0.040 0.000 1.385 90 I CB -0.360 37.587 38.000 -0.088 0.000 1.064 90 I HN 0.266 nan 8.210 nan 0.000 0.414 91 H N -0.605 118.465 119.070 0.000 0.000 2.428 91 H HA -0.177 4.380 4.556 0.001 0.000 0.296 91 H C 1.810 177.132 175.328 -0.010 0.000 1.062 91 H CA 1.099 57.156 56.048 0.016 0.000 1.350 91 H CB 0.102 29.891 29.762 0.046 0.000 1.403 91 H HN 0.303 nan 8.280 nan 0.000 0.533 92 D N 0.425 120.875 120.400 0.084 0.000 2.149 92 D HA -0.154 4.487 4.640 0.001 0.000 0.198 92 D C 1.259 177.598 176.300 0.065 0.000 0.990 92 D CA 1.337 55.370 54.000 0.056 0.000 0.839 92 D CB -0.001 40.815 40.800 0.026 0.000 0.948 92 D HN 0.263 nan 8.370 nan 0.000 0.460 93 D N -0.385 120.062 120.400 0.079 0.000 2.355 93 D HA 0.033 4.674 4.640 0.001 0.000 0.218 93 D C 0.408 176.740 176.300 0.053 0.000 1.004 93 D CA 0.023 54.095 54.000 0.120 0.000 0.880 93 D CB -0.069 40.842 40.800 0.186 0.000 0.911 93 D HN 0.332 nan 8.370 nan 0.000 0.528 94 L N 1.225 122.409 121.223 -0.063 0.000 2.506 94 L HA -0.010 4.330 4.340 0.001 0.000 0.281 94 L C -0.954 175.752 176.870 -0.273 0.000 1.228 94 L CA -1.107 53.556 54.840 -0.297 0.000 0.850 94 L CB 0.377 42.369 42.059 -0.111 0.000 1.110 94 L HN -0.177 nan 8.230 nan 0.000 0.496 95 P HA -0.218 nan 4.420 nan 0.000 0.216 95 P C 1.614 178.867 177.300 -0.078 0.000 1.154 95 P CA 1.586 64.590 63.100 -0.160 0.000 0.865 95 P CB -0.107 31.517 31.700 -0.126 0.000 0.789 96 C N -3.619 115.635 119.300 -0.077 0.000 2.432 96 C HA 0.093 4.553 4.460 0.001 0.000 0.282 96 C C 2.045 177.018 174.990 -0.029 0.000 1.388 96 C CA 0.197 59.188 59.018 -0.045 0.000 1.777 96 C CB -1.776 25.937 27.740 -0.045 0.000 1.882 96 C HN 0.069 nan 8.230 nan 0.000 0.520 97 M N 0.991 120.576 119.600 -0.025 0.000 2.209 97 M HA 0.216 4.696 4.480 0.001 0.000 0.195 97 M C 1.327 177.648 176.300 0.035 0.000 1.518 97 M CA 0.379 55.684 55.300 0.008 0.000 1.747 97 M CB -0.307 32.305 32.600 0.020 0.000 1.021 97 M HN -0.034 nan 8.290 nan 0.000 0.829 98 D N 0.584 121.024 120.400 0.066 0.000 2.355 98 D HA 0.005 4.646 4.640 0.001 0.000 0.218 98 D C -0.128 176.215 176.300 0.073 0.000 1.004 98 D CA 0.487 54.561 54.000 0.123 0.000 0.880 98 D CB -0.474 40.435 40.800 0.180 0.000 0.911 98 D HN 0.368 nan 8.370 nan 0.000 0.528 99 N N 0.268 118.989 118.700 0.034 0.000 2.705 99 N HA -0.222 4.518 4.740 0.001 0.000 0.255 99 N C -0.935 174.626 175.510 0.085 0.000 1.008 99 N CA 0.653 53.725 53.050 0.038 0.000 0.742 99 N CB -1.044 37.460 38.487 0.028 0.000 0.906 99 N HN 0.187 nan 8.380 nan 0.000 0.541 100 A N 0.124 123.015 122.820 0.119 0.000 2.301 100 A HA 0.754 5.074 4.320 0.001 0.000 0.298 100 A C 1.167 178.816 177.584 0.109 0.000 1.185 100 A CA 0.127 52.210 52.037 0.076 0.000 0.830 100 A CB 0.963 19.981 19.000 0.030 0.000 1.112 100 A HN 0.675 nan 8.150 nan 0.000 0.508 101 A N 2.043 124.870 122.820 0.013 0.000 2.348 101 A HA 0.544 4.865 4.320 0.001 0.000 0.224 101 A C 0.118 177.646 177.584 -0.093 0.000 1.227 101 A CA 0.330 52.328 52.037 -0.066 0.000 0.885 101 A CB -0.158 18.815 19.000 -0.045 0.000 0.933 101 A HN 0.922 nan 8.150 nan 0.000 0.506 102 L N -1.008 120.179 121.223 -0.059 0.000 2.513 102 L HA 0.597 4.937 4.340 0.001 0.000 0.261 102 L C -0.783 176.069 176.870 -0.031 0.000 0.945 102 L CA -0.337 54.471 54.840 -0.054 0.000 0.848 102 L CB 2.067 44.092 42.059 -0.057 0.000 1.334 102 L HN 0.259 nan 8.230 nan 0.000 0.407 103 R N 3.277 123.769 120.500 -0.013 0.000 2.548 103 R HA 0.611 4.951 4.340 0.001 0.000 0.280 103 R C -0.670 175.653 176.300 0.038 0.000 1.061 103 R CA -0.599 55.503 56.100 0.004 0.000 0.915 103 R CB 1.403 31.703 30.300 -0.001 0.000 1.210 103 R HN 0.642 nan 8.270 nan 0.000 0.442 104 R N 3.438 123.962 120.500 0.040 0.000 3.422 104 R HA -0.285 4.056 4.340 0.001 0.000 0.267 104 R C -0.204 176.158 176.300 0.104 0.000 1.074 104 R CA 0.881 57.026 56.100 0.076 0.000 0.718 104 R CB -1.765 28.589 30.300 0.090 0.000 1.157 104 R HN 1.007 nan 8.270 nan 0.000 0.440 105 N N -2.218 116.475 118.700 -0.013 0.000 2.900 105 N HA -0.207 4.534 4.740 0.001 0.000 0.240 105 N C -0.495 174.825 175.510 -0.317 0.000 0.953 105 N CA 2.049 55.004 53.050 -0.158 0.000 0.950 105 N CB -0.574 37.789 38.487 -0.206 0.000 1.102 105 N HN 0.615 nan 8.380 nan 0.000 0.593 106 H N -0.211 118.830 119.070 -0.049 0.000 2.621 106 H HA 0.472 5.028 4.556 0.001 0.000 0.360 106 H C -2.235 173.043 175.328 -0.082 0.000 1.163 106 H CA -1.528 54.482 56.048 -0.062 0.000 1.194 106 H CB 1.230 30.957 29.762 -0.058 0.000 1.649 106 H HN -0.090 nan 8.280 nan 0.000 0.532 107 P HA -0.007 nan 4.420 nan 0.000 0.268 107 P C -0.197 177.043 177.300 -0.100 0.000 1.205 107 P CA -0.221 62.831 63.100 -0.081 0.000 0.771 107 P CB 0.435 32.059 31.700 -0.126 0.000 0.858 108 T N -0.027 114.427 114.554 -0.166 0.000 2.868 108 T HA 0.180 4.531 4.350 0.001 0.000 0.292 108 T C 1.459 176.027 174.700 -0.220 0.000 1.028 108 T CA -0.568 61.423 62.100 -0.183 0.000 1.059 108 T CB 0.136 68.861 68.868 -0.239 0.000 0.991 108 T HN 0.167 nan 8.240 nan 0.000 0.531 109 L N 1.071 122.260 121.223 -0.056 0.000 2.131 109 L HA -0.099 4.241 4.340 0.001 0.000 0.210 109 L C 2.713 179.654 176.870 0.118 0.000 1.092 109 L CA 1.851 56.749 54.840 0.097 0.000 0.759 109 L CB -0.836 41.330 42.059 0.179 0.000 0.903 109 L HN 0.943 nan 8.230 nan 0.000 0.435 110 H N -1.884 117.237 119.070 0.086 0.000 2.436 110 H HA 0.137 4.693 4.556 0.001 0.000 0.294 110 H C 2.134 177.478 175.328 0.026 0.000 1.048 110 H CA 0.783 56.878 56.048 0.079 0.000 1.353 110 H CB -0.244 29.561 29.762 0.073 0.000 1.414 110 H HN 0.178 nan 8.280 nan 0.000 0.536 111 A N 1.371 123.894 122.820 -0.496 0.000 1.897 111 A HA -0.111 4.210 4.320 0.001 0.000 0.215 111 A C 2.308 179.752 177.584 -0.234 0.000 1.181 111 A CA 1.554 53.407 52.037 -0.307 0.000 0.620 111 A CB -0.508 18.273 19.000 -0.366 0.000 0.821 111 A HN 0.420 nan 8.150 nan 0.000 0.443 112 K N -2.071 118.133 120.400 -0.326 0.000 2.031 112 K HA -0.074 4.246 4.320 0.001 0.000 0.205 112 K C 1.344 177.577 176.600 -0.612 0.000 1.049 112 K CA 1.440 57.413 56.287 -0.523 0.000 0.939 112 K CB -0.186 31.855 32.500 -0.763 0.000 0.717 112 K HN 0.548 nan 8.250 nan 0.000 0.438 113 Y N 0.318 120.522 120.300 -0.159 0.000 2.737 113 Y HA 0.154 4.705 4.550 0.001 0.000 0.190 113 Y C 0.619 176.510 175.900 -0.015 0.000 0.946 113 Y CA 0.047 58.038 58.100 -0.182 0.000 1.347 113 Y CB -0.048 38.222 38.460 -0.317 0.000 1.071 113 Y HN 0.180 nan 8.280 nan 0.000 0.460 114 D N -1.225 119.335 120.400 0.266 0.000 2.643 114 D HA 0.097 4.737 4.640 0.001 0.000 0.283 114 D C 0.337 176.775 176.300 0.230 0.000 1.242 114 D CA -0.460 53.666 54.000 0.210 0.000 0.863 114 D CB 1.394 42.307 40.800 0.188 0.000 1.382 114 D HN 0.325 nan 8.370 nan 0.000 0.444 115 E N -0.157 120.156 120.200 0.188 0.000 2.038 115 E HA -0.171 4.180 4.350 0.001 0.000 0.195 115 E C 1.453 178.140 176.600 0.145 0.000 1.000 115 E CA 2.083 58.576 56.400 0.155 0.000 0.803 115 E CB -0.043 29.707 29.700 0.084 0.000 0.750 115 E HN 0.531 nan 8.360 nan 0.000 0.448 116 T N 0.027 114.660 114.554 0.132 0.000 2.653 116 T HA -0.202 4.148 4.350 0.001 0.000 0.268 116 T C 1.867 176.654 174.700 0.144 0.000 1.035 116 T CA 2.014 64.188 62.100 0.122 0.000 1.154 116 T CB -0.531 68.406 68.868 0.114 0.000 0.862 116 T HN 0.264 nan 8.240 nan 0.000 0.441 117 T N 1.629 116.291 114.554 0.181 0.000 2.788 117 T HA -0.016 4.335 4.350 0.001 0.000 0.268 117 T C 2.315 177.117 174.700 0.169 0.000 1.044 117 T CA 1.161 63.369 62.100 0.180 0.000 1.139 117 T CB -0.492 68.528 68.868 0.253 0.000 0.867 117 T HN 0.447 nan 8.240 nan 0.000 0.454 118 A N 0.912 123.856 122.820 0.208 0.000 1.898 118 A HA -0.014 4.306 4.320 0.001 0.000 0.216 118 A C 2.572 180.307 177.584 0.251 0.000 1.181 118 A CA 1.196 53.366 52.037 0.222 0.000 0.620 118 A CB -0.900 18.268 19.000 0.282 0.000 0.819 118 A HN 0.357 nan 8.150 nan 0.000 0.442 119 V N 0.109 120.178 119.914 0.258 0.000 2.295 119 V HA -0.250 3.871 4.120 0.001 0.000 0.246 119 V C 2.545 178.848 176.094 0.348 0.000 1.049 119 V CA 1.984 64.494 62.300 0.350 0.000 1.024 119 V CB -0.808 31.103 31.823 0.146 0.000 0.648 119 V HN 0.561 nan 8.190 nan 0.000 0.447 120 L N -0.863 120.473 121.223 0.190 0.000 2.141 120 L HA -0.125 4.216 4.340 0.001 0.000 0.209 120 L C 2.299 179.239 176.870 0.118 0.000 1.094 120 L CA 1.454 56.371 54.840 0.128 0.000 0.763 120 L CB -0.395 41.705 42.059 0.068 0.000 0.908 120 L HN 0.273 nan 8.230 nan 0.000 0.437 121 I N -0.532 120.111 120.570 0.120 0.000 2.406 121 I HA -0.128 4.043 4.170 0.001 0.000 0.249 121 I C 2.604 178.766 176.117 0.076 0.000 1.122 121 I CA 1.110 62.483 61.300 0.122 0.000 1.431 121 I CB -0.648 37.410 38.000 0.096 0.000 1.087 121 I HN 0.219 nan 8.210 nan 0.000 0.424 122 G N 0.623 109.423 108.800 0.001 0.000 2.446 122 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 122 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 122 G C 1.265 176.119 174.900 -0.076 0.000 1.168 122 G CA 1.056 46.047 45.100 -0.182 0.000 0.771 122 G HN 0.264 nan 8.290 nan 0.000 0.551 123 D N 1.017 121.465 120.400 0.080 0.000 2.104 123 D HA -0.069 4.572 4.640 0.001 0.000 0.194 123 D C 2.853 179.167 176.300 0.024 0.000 0.994 123 D CA 1.339 55.371 54.000 0.055 0.000 0.830 123 D CB -0.593 40.279 40.800 0.119 0.000 0.959 123 D HN 0.299 nan 8.370 nan 0.000 0.452 124 A N 0.670 123.550 122.820 0.100 0.000 1.883 124 A HA -0.161 4.159 4.320 0.001 0.000 0.217 124 A C 2.429 180.197 177.584 0.307 0.000 1.186 124 A CA 1.173 53.322 52.037 0.187 0.000 0.624 124 A CB -0.911 18.237 19.000 0.246 0.000 0.822 124 A HN 0.228 nan 8.150 nan 0.000 0.444 125 L N -0.512 120.857 121.223 0.242 0.000 2.093 125 L HA -0.191 4.150 4.340 0.001 0.000 0.208 125 L C 2.483 179.424 176.870 0.118 0.000 1.085 125 L CA 1.501 56.458 54.840 0.196 0.000 0.755 125 L CB -0.580 41.491 42.059 0.020 0.000 0.904 125 L HN 0.646 nan 8.230 nan 0.000 0.435 126 N N -0.720 117.897 118.700 -0.138 0.000 2.043 126 N HA -0.211 4.529 4.740 0.001 0.000 0.193 126 N C 1.599 177.163 175.510 0.090 0.000 1.037 126 N CA 2.019 54.870 53.050 -0.331 0.000 0.851 126 N CB 0.108 38.036 38.487 -0.931 0.000 1.027 126 N HN 0.222 nan 8.380 nan 0.000 0.422 127 T N -0.614 114.016 114.554 0.126 0.000 2.777 127 T HA -0.154 4.197 4.350 0.001 0.000 0.266 127 T C 1.551 176.444 174.700 0.321 0.000 1.040 127 T CA 0.952 63.196 62.100 0.239 0.000 1.141 127 T CB -0.654 68.302 68.868 0.146 0.000 0.868 127 T HN 0.368 nan 8.240 nan 0.000 0.444 128 Y N 2.102 122.504 120.300 0.171 0.000 2.207 128 Y HA -0.239 4.311 4.550 0.001 0.000 0.287 128 Y C 2.635 178.600 175.900 0.108 0.000 1.156 128 Y CA 1.106 59.319 58.100 0.190 0.000 1.182 128 Y CB -0.219 38.454 38.460 0.356 0.000 0.979 128 Y HN 0.146 nan 8.280 nan 0.000 0.521 129 S N 0.032 115.734 115.700 0.003 0.000 2.402 129 S HA -0.221 4.250 4.470 0.001 0.000 0.233 129 S C 1.353 175.666 174.600 -0.478 0.000 1.030 129 S CA 1.721 59.736 58.200 -0.307 0.000 1.003 129 S CB -0.572 62.360 63.200 -0.446 0.000 0.813 129 S HN 0.475 nan 8.310 nan 0.000 0.477 130 F N 0.986 120.921 119.950 -0.026 0.000 2.698 130 F HA 0.231 4.758 4.527 0.001 0.000 0.295 130 F C 2.292 178.069 175.800 -0.038 0.000 1.124 130 F CA 0.038 58.023 58.000 -0.024 0.000 1.426 130 F CB -0.170 38.830 39.000 -0.001 0.000 1.120 130 F HN 0.177 nan 8.300 nan 0.000 0.583 131 E N 0.919 121.157 120.200 0.063 0.000 2.046 131 E HA -0.138 4.213 4.350 0.001 0.000 0.190 131 E C 2.211 178.746 176.600 -0.108 0.000 0.982 131 E CA 0.846 57.247 56.400 0.002 0.000 0.800 131 E CB -0.106 29.622 29.700 0.047 0.000 0.756 131 E HN 0.358 nan 8.360 nan 0.000 0.449 132 L N 0.771 121.820 121.223 -0.289 0.000 2.012 132 L HA -0.250 4.091 4.340 0.001 0.000 0.210 132 L C 2.666 179.469 176.870 -0.112 0.000 1.073 132 L CA 1.101 55.792 54.840 -0.248 0.000 0.748 132 L CB -0.430 41.425 42.059 -0.339 0.000 0.891 132 L HN 0.284 nan 8.230 nan 0.000 0.431 133 L N -0.479 120.673 121.223 -0.119 0.000 2.046 133 L HA -0.216 4.125 4.340 0.001 0.000 0.208 133 L C 2.840 179.704 176.870 -0.010 0.000 1.077 133 L CA 1.784 56.583 54.840 -0.068 0.000 0.747 133 L CB -0.467 41.546 42.059 -0.077 0.000 0.896 133 L HN 0.436 nan 8.230 nan 0.000 0.432 134 S N -1.255 114.455 115.700 0.016 0.000 2.453 134 S HA -0.080 4.391 4.470 0.001 0.000 0.231 134 S C 1.572 176.183 174.600 0.019 0.000 1.005 134 S CA 0.724 58.943 58.200 0.033 0.000 0.949 134 S CB -0.330 62.904 63.200 0.057 0.000 0.774 134 S HN 0.400 nan 8.310 nan 0.000 0.510 135 N N 2.254 120.961 118.700 0.010 0.000 2.467 135 N HA 0.288 5.028 4.740 0.001 0.000 0.184 135 N C 0.376 175.895 175.510 0.015 0.000 1.106 135 N CA 0.600 53.660 53.050 0.018 0.000 0.892 135 N CB -0.181 38.323 38.487 0.028 0.000 0.969 135 N HN 0.600 nan 8.380 nan 0.000 0.454 136 A N 0.597 123.419 122.820 0.003 0.000 2.450 136 A HA 0.268 4.589 4.320 0.001 0.000 0.255 136 A C 0.364 177.930 177.584 -0.030 0.000 1.096 136 A CA -0.202 51.828 52.037 -0.011 0.000 0.778 136 A CB -0.022 18.970 19.000 -0.013 0.000 1.031 136 A HN 0.243 nan 8.150 nan 0.000 0.494 137 L N 4.122 125.310 121.223 -0.057 0.000 2.648 137 L HA 0.234 4.574 4.340 0.001 0.000 0.238 137 L C -0.172 176.640 176.870 -0.097 0.000 1.316 137 L CA 0.140 54.942 54.840 -0.063 0.000 1.241 137 L CB -0.839 41.184 42.059 -0.059 0.000 1.499 137 L HN 0.613 nan 8.230 nan 0.000 0.411 138 L N -0.848 120.327 121.223 -0.081 0.000 2.421 138 L HA 0.424 4.765 4.340 0.001 0.000 0.267 138 L C 0.605 177.447 176.870 -0.047 0.000 1.036 138 L CA -1.141 53.653 54.840 -0.077 0.000 0.829 138 L CB 0.806 42.831 42.059 -0.055 0.000 1.437 138 L HN 0.185 nan 8.230 nan 0.000 0.488 139 E N -0.156 120.016 120.200 -0.047 0.000 2.467 139 E HA -0.043 4.307 4.350 0.001 0.000 0.264 139 E C 0.782 177.355 176.600 -0.045 0.000 1.020 139 E CA 0.001 56.386 56.400 -0.026 0.000 0.945 139 E CB 0.688 30.378 29.700 -0.017 0.000 0.942 139 E HN 0.470 nan 8.360 nan 0.000 0.449 140 S N 1.752 117.472 115.700 0.034 0.000 2.359 140 S HA -0.235 4.236 4.470 0.001 0.000 0.223 140 S C 1.788 176.414 174.600 0.043 0.000 1.039 140 S CA 1.645 59.873 58.200 0.047 0.000 1.042 140 S CB -0.407 62.840 63.200 0.079 0.000 0.915 140 S HN 0.700 nan 8.310 nan 0.000 0.439 141 H N 0.548 119.631 119.070 0.021 0.000 2.495 141 H HA 0.170 4.726 4.556 0.001 0.000 0.287 141 H C 1.902 177.247 175.328 0.028 0.000 1.033 141 H CA 0.933 56.994 56.048 0.021 0.000 1.307 141 H CB -0.511 29.258 29.762 0.012 0.000 1.401 141 H HN 0.396 nan 8.280 nan 0.000 0.555 142 I N 0.819 121.068 120.570 -0.534 0.000 2.233 142 I HA -0.207 3.963 4.170 0.001 0.000 0.243 142 I C 2.420 178.484 176.117 -0.089 0.000 1.093 142 I CA 0.482 61.595 61.300 -0.312 0.000 1.380 142 I CB -0.095 37.732 38.000 -0.288 0.000 1.067 142 I HN 0.118 nan 8.210 nan 0.000 0.413 143 I N 0.436 120.971 120.570 -0.058 0.000 2.208 143 I HA -0.229 3.941 4.170 0.001 0.000 0.245 143 I C 2.665 178.801 176.117 0.031 0.000 1.097 143 I CA 1.499 62.799 61.300 -0.000 0.000 1.363 143 I CB -1.068 36.934 38.000 0.004 0.000 1.051 143 I HN 0.068 nan 8.210 nan 0.000 0.413 144 V N 0.715 120.650 119.914 0.034 0.000 2.287 144 V HA -0.273 3.848 4.120 0.001 0.000 0.248 144 V C 2.573 178.706 176.094 0.064 0.000 1.053 144 V CA 1.964 64.298 62.300 0.056 0.000 1.027 144 V CB -0.629 31.230 31.823 0.061 0.000 0.646 144 V HN 0.302 nan 8.190 nan 0.000 0.447 145 E N -0.041 120.190 120.200 0.053 0.000 2.153 145 E HA -0.158 4.192 4.350 0.001 0.000 0.194 145 E C 2.003 178.653 176.600 0.084 0.000 0.988 145 E CA 1.094 57.531 56.400 0.062 0.000 0.811 145 E CB -0.289 29.436 29.700 0.041 0.000 0.746 145 E HN 0.569 nan 8.360 nan 0.000 0.466 146 L N -0.371 120.896 121.223 0.073 0.000 2.156 146 L HA -0.073 4.268 4.340 0.001 0.000 0.208 146 L C 2.111 179.037 176.870 0.094 0.000 1.095 146 L CA 0.645 55.532 54.840 0.078 0.000 0.770 146 L CB -0.189 41.901 42.059 0.052 0.000 0.914 146 L HN 0.181 nan 8.230 nan 0.000 0.439 147 I N -0.576 120.066 120.570 0.121 0.000 2.333 147 I HA -0.229 3.942 4.170 0.001 0.000 0.246 147 I C 2.452 178.696 176.117 0.212 0.000 1.106 147 I CA 1.006 62.436 61.300 0.217 0.000 1.411 147 I CB -0.195 37.939 38.000 0.224 0.000 1.082 147 I HN 0.115 nan 8.210 nan 0.000 0.420 148 K N 0.892 121.373 120.400 0.135 0.000 2.034 148 K HA -0.229 4.092 4.320 0.001 0.000 0.214 148 K C 2.054 178.732 176.600 0.131 0.000 1.051 148 K CA 1.808 58.163 56.287 0.113 0.000 0.931 148 K CB -0.308 32.247 32.500 0.093 0.000 0.715 148 K HN 0.279 nan 8.250 nan 0.000 0.446 149 I N 0.353 121.006 120.570 0.138 0.000 2.163 149 I HA -0.263 3.908 4.170 0.001 0.000 0.240 149 I C 2.321 178.512 176.117 0.124 0.000 1.081 149 I CA 0.658 62.037 61.300 0.131 0.000 1.353 149 I CB -0.178 37.907 38.000 0.140 0.000 1.054 149 I HN 0.115 nan 8.210 nan 0.000 0.407 150 L N 0.702 122.008 121.223 0.138 0.000 2.046 150 L HA -0.200 4.141 4.340 0.001 0.000 0.208 150 L C 2.743 179.783 176.870 0.282 0.000 1.077 150 L CA 2.238 57.160 54.840 0.135 0.000 0.747 150 L CB -0.647 41.417 42.059 0.008 0.000 0.896 150 L HN 0.377 nan 8.230 nan 0.000 0.432 151 S N -0.721 115.213 115.700 0.390 0.000 2.371 151 S HA -0.079 4.391 4.470 0.001 0.000 0.224 151 S C 2.144 176.842 174.600 0.164 0.000 1.029 151 S CA 0.749 59.132 58.200 0.306 0.000 0.978 151 S CB -1.034 62.199 63.200 0.055 0.000 0.833 151 S HN 0.477 nan 8.310 nan 0.000 0.466 152 A N 2.895 125.791 122.820 0.128 0.000 1.877 152 A HA -0.099 4.222 4.320 0.001 0.000 0.216 152 A C 2.230 179.871 177.584 0.095 0.000 1.186 152 A CA 1.601 53.696 52.037 0.096 0.000 0.620 152 A CB -0.931 18.120 19.000 0.085 0.000 0.822 152 A HN 0.653 nan 8.150 nan 0.000 0.443 153 N N -0.608 118.147 118.700 0.093 0.000 2.270 153 N HA -0.085 4.655 4.740 0.001 0.000 0.181 153 N C 1.650 177.216 175.510 0.093 0.000 1.016 153 N CA 1.130 54.218 53.050 0.063 0.000 0.870 153 N CB -0.137 38.368 38.487 0.029 0.000 0.979 153 N HN 0.501 nan 8.380 nan 0.000 0.431 154 G N -0.071 108.816 108.800 0.144 0.000 2.939 154 G HA2 0.182 4.142 3.960 0.001 0.000 0.210 154 G HA3 0.182 4.142 3.960 0.001 0.000 0.210 154 G C 0.751 175.779 174.900 0.213 0.000 1.160 154 G CA 0.157 45.369 45.100 0.186 0.000 0.770 154 G HN 0.268 nan 8.290 nan 0.000 0.543 155 G N 0.302 109.208 108.800 0.175 0.000 2.695 155 G HA2 0.352 4.312 3.960 0.001 0.000 0.213 155 G HA3 0.352 4.312 3.960 0.001 0.000 0.213 155 G C 0.942 175.920 174.900 0.130 0.000 1.406 155 G CA -0.214 44.977 45.100 0.153 0.000 1.049 155 G HN 0.009 nan 8.290 nan 0.000 0.573 156 I N -0.190 120.441 120.570 0.102 0.000 2.264 156 I HA -0.075 4.095 4.170 0.001 0.000 0.248 156 I C 2.410 178.585 176.117 0.097 0.000 1.111 156 I CA 1.566 62.919 61.300 0.088 0.000 1.382 156 I CB 0.003 38.040 38.000 0.062 0.000 1.060 156 I HN 0.360 nan 8.210 nan 0.000 0.418 157 K N -0.181 120.281 120.400 0.103 0.000 2.459 157 K HA 0.139 4.460 4.320 0.001 0.000 0.193 157 K C 1.270 177.985 176.600 0.191 0.000 1.030 157 K CA 0.623 56.986 56.287 0.126 0.000 1.026 157 K CB 0.153 32.715 32.500 0.103 0.000 0.809 157 K HN 0.550 nan 8.250 nan 0.000 0.504 158 G N 0.353 109.254 108.800 0.170 0.000 2.710 158 G HA2 -0.022 3.938 3.960 0.001 0.000 0.198 158 G HA3 -0.022 3.938 3.960 0.001 0.000 0.198 158 G C 0.829 175.830 174.900 0.168 0.000 1.797 158 G CA -0.333 44.866 45.100 0.165 0.000 0.759 158 G HN -0.069 nan 8.290 nan 0.000 0.808 159 M N 0.147 119.822 119.600 0.124 0.000 2.144 159 M HA -0.000 4.480 4.480 0.001 0.000 0.260 159 M C 2.463 178.836 176.300 0.122 0.000 1.067 159 M CA 1.546 56.918 55.300 0.120 0.000 1.095 159 M CB -0.328 32.340 32.600 0.114 0.000 1.365 159 M HN 0.327 nan 8.290 nan 0.000 0.406 160 I N -0.286 120.361 120.570 0.128 0.000 2.406 160 I HA -0.269 3.901 4.170 0.001 0.000 0.249 160 I C 2.189 178.363 176.117 0.096 0.000 1.122 160 I CA 0.269 61.639 61.300 0.116 0.000 1.431 160 I CB -0.291 37.789 38.000 0.133 0.000 1.087 160 I HN 0.281 nan 8.210 nan 0.000 0.424 161 L N 1.290 122.570 121.223 0.095 0.000 1.990 161 L HA -0.170 4.170 4.340 0.001 0.000 0.213 161 L C 2.368 179.284 176.870 0.077 0.000 1.072 161 L CA 2.447 57.327 54.840 0.067 0.000 0.755 161 L CB -1.470 40.606 42.059 0.029 0.000 0.889 161 L HN 0.232 nan 8.230 nan 0.000 0.432 162 G N -1.593 107.269 108.800 0.105 0.000 2.440 162 G HA2 -0.294 3.666 3.960 0.001 0.000 0.218 162 G HA3 -0.294 3.666 3.960 0.001 0.000 0.218 162 G C 1.504 176.460 174.900 0.093 0.000 1.154 162 G CA 0.645 45.811 45.100 0.111 0.000 0.767 162 G HN 0.463 nan 8.290 nan 0.000 0.552 163 Q N 0.182 120.037 119.800 0.093 0.000 2.167 163 Q HA 0.049 4.389 4.340 0.001 0.000 0.202 163 Q C 2.946 178.992 176.000 0.078 0.000 0.970 163 Q CA 1.243 57.095 55.803 0.081 0.000 0.855 163 Q CB -0.332 28.448 28.738 0.071 0.000 0.911 163 Q HN 0.458 nan 8.270 nan 0.000 0.438 164 A N 0.601 123.467 122.820 0.076 0.000 1.855 164 A HA -0.117 4.204 4.320 0.001 0.000 0.215 164 A C 2.224 179.867 177.584 0.099 0.000 1.191 164 A CA 0.901 52.978 52.037 0.066 0.000 0.613 164 A CB -0.765 18.254 19.000 0.033 0.000 0.829 164 A HN 0.330 nan 8.150 nan 0.000 0.442 165 L N -0.495 120.805 121.223 0.128 0.000 2.043 165 L HA -0.247 4.094 4.340 0.001 0.000 0.212 165 L C 2.403 179.429 176.870 0.261 0.000 1.075 165 L CA 1.884 56.876 54.840 0.254 0.000 0.752 165 L CB -0.608 41.590 42.059 0.232 0.000 0.891 165 L HN 0.431 nan 8.230 nan 0.000 0.432 166 D N -0.773 119.705 120.400 0.130 0.000 2.117 166 D HA -0.166 4.475 4.640 0.001 0.000 0.197 166 D C 2.159 178.506 176.300 0.079 0.000 0.987 166 D CA 1.248 55.294 54.000 0.077 0.000 0.829 166 D CB 0.042 40.867 40.800 0.042 0.000 0.961 166 D HN 0.320 nan 8.370 nan 0.000 0.460 167 C N -0.530 118.816 119.300 0.076 0.000 2.467 167 C HA 0.020 4.481 4.460 0.001 0.000 0.279 167 C C 2.317 177.312 174.990 0.009 0.000 1.347 167 C CA -0.122 58.920 59.018 0.041 0.000 1.748 167 C CB -1.217 26.547 27.740 0.040 0.000 1.977 167 C HN 0.397 nan 8.230 nan 0.000 0.501 168 Y N 0.396 120.621 120.300 -0.125 0.000 2.163 168 Y HA -0.022 4.529 4.550 0.001 0.000 0.288 168 Y C 1.446 177.114 175.900 -0.386 0.000 1.136 168 Y CA 1.615 59.524 58.100 -0.319 0.000 1.147 168 Y CB -0.220 37.933 38.460 -0.511 0.000 0.987 168 Y HN 0.289 nan 8.280 nan 0.000 0.509 169 F N 1.167 121.167 119.950 0.082 0.000 2.798 169 F HA 0.152 4.680 4.527 0.001 0.000 0.291 169 F C 1.700 177.469 175.800 -0.052 0.000 1.174 169 F CA -0.115 57.886 58.000 0.003 0.000 1.392 169 F CB -0.610 38.420 39.000 0.049 0.000 0.966 169 F HN 0.256 nan 8.300 nan 0.000 0.509 170 E N -0.571 119.650 120.200 0.035 0.000 2.204 170 E HA -0.170 4.181 4.350 0.001 0.000 0.194 170 E C 0.430 177.021 176.600 -0.015 0.000 0.989 170 E CA 1.293 57.692 56.400 -0.001 0.000 0.824 170 E CB -0.383 29.297 29.700 -0.034 0.000 0.756 170 E HN 0.484 nan 8.360 nan 0.000 0.477 171 N N 0.142 118.829 118.700 -0.021 0.000 2.275 171 N HA 0.108 4.849 4.740 0.001 0.000 0.236 171 N C -1.183 174.330 175.510 0.005 0.000 1.154 171 N CA -0.115 52.922 53.050 -0.021 0.000 0.866 171 N CB 1.294 39.755 38.487 -0.044 0.000 1.093 171 N HN -0.073 nan 8.380 nan 0.000 0.515 172 T N 2.209 116.794 114.554 0.051 0.000 2.840 172 T HA 0.299 4.649 4.350 0.001 0.000 0.287 172 T C -2.714 172.000 174.700 0.024 0.000 0.991 172 T CA -1.432 60.713 62.100 0.075 0.000 0.964 172 T CB 2.125 71.128 68.868 0.226 0.000 0.954 172 T HN -0.065 nan 8.240 nan 0.000 0.438 173 P HA 0.291 nan 4.420 nan 0.000 0.271 173 P C -0.838 176.406 177.300 -0.093 0.000 1.226 173 P CA -0.278 62.790 63.100 -0.053 0.000 0.765 173 P CB 0.695 32.367 31.700 -0.046 0.000 0.835 174 L N 2.841 123.985 121.223 -0.131 0.000 2.322 174 L HA 0.419 4.759 4.340 0.001 0.000 0.269 174 L C 1.209 177.985 176.870 -0.157 0.000 1.012 174 L CA -1.107 53.623 54.840 -0.184 0.000 0.815 174 L CB 1.182 43.097 42.059 -0.241 0.000 1.295 174 L HN 0.356 nan 8.230 nan 0.000 0.438 175 N N 0.634 119.244 118.700 -0.151 0.000 2.322 175 N HA 0.083 4.824 4.740 0.001 0.000 0.270 175 N C 0.460 175.897 175.510 -0.122 0.000 1.286 175 N CA -0.420 52.558 53.050 -0.120 0.000 0.948 175 N CB 0.449 38.877 38.487 -0.098 0.000 1.164 175 N HN 0.567 nan 8.380 nan 0.000 0.551 176 L N -0.838 120.332 121.223 -0.089 0.000 2.072 176 L HA 0.066 4.406 4.340 0.001 0.000 0.205 176 L C 2.168 179.048 176.870 0.017 0.000 1.079 176 L CA 1.619 56.426 54.840 -0.054 0.000 0.752 176 L CB -0.696 41.323 42.059 -0.067 0.000 0.906 176 L HN 0.738 nan 8.230 nan 0.000 0.436 177 E N -1.040 119.162 120.200 0.005 0.000 2.153 177 E HA -0.265 4.085 4.350 0.001 0.000 0.194 177 E C 2.137 178.771 176.600 0.056 0.000 0.988 177 E CA 1.357 57.784 56.400 0.045 0.000 0.811 177 E CB 0.046 29.750 29.700 0.008 0.000 0.746 177 E HN 0.618 nan 8.360 nan 0.000 0.466 178 Q N -0.446 119.335 119.800 -0.033 0.000 2.187 178 Q HA -0.088 4.252 4.340 0.001 0.000 0.199 178 Q C 2.032 178.021 176.000 -0.019 0.000 0.957 178 Q CA 0.497 56.257 55.803 -0.073 0.000 0.857 178 Q CB 0.126 28.742 28.738 -0.203 0.000 0.929 178 Q HN 0.202 nan 8.270 nan 0.000 0.453 179 L N 0.091 121.274 121.223 -0.066 0.000 2.179 179 L HA -0.090 4.250 4.340 0.001 0.000 0.208 179 L C 2.109 179.045 176.870 0.109 0.000 1.096 179 L CA 1.598 56.356 54.840 -0.138 0.000 0.779 179 L CB -0.389 41.424 42.059 -0.409 0.000 0.922 179 L HN 0.117 nan 8.230 nan 0.000 0.443 180 T N -0.849 113.866 114.554 0.268 0.000 2.643 180 T HA -0.244 4.107 4.350 0.001 0.000 0.264 180 T C 1.667 176.564 174.700 0.329 0.000 1.045 180 T CA 1.930 64.274 62.100 0.407 0.000 1.155 180 T CB -0.560 68.515 68.868 0.345 0.000 0.863 180 T HN 0.287 nan 8.240 nan 0.000 0.420 181 F N 1.422 121.457 119.950 0.142 0.000 2.065 181 F HA -0.148 4.379 4.527 0.001 0.000 0.298 181 F C 2.153 178.064 175.800 0.184 0.000 1.112 181 F CA 1.237 59.333 58.000 0.161 0.000 1.212 181 F CB -0.522 38.508 39.000 0.050 0.000 0.975 181 F HN 0.058 nan 8.300 nan 0.000 0.476 182 L N -0.418 120.972 121.223 0.278 0.000 1.956 182 L HA -0.334 4.007 4.340 0.001 0.000 0.216 182 L C 2.694 179.594 176.870 0.049 0.000 1.073 182 L CA 1.933 56.822 54.840 0.082 0.000 0.762 182 L CB -0.812 41.166 42.059 -0.135 0.000 0.889 182 L HN 0.196 nan 8.230 nan 0.000 0.433 183 H N -0.395 118.786 119.070 0.185 0.000 2.423 183 H HA -0.118 4.438 4.556 0.001 0.000 0.297 183 H C 2.223 177.631 175.328 0.134 0.000 1.075 183 H CA 1.440 57.600 56.048 0.186 0.000 1.342 183 H CB 0.012 29.943 29.762 0.282 0.000 1.395 183 H HN 0.536 nan 8.280 nan 0.000 0.530 184 E N -0.040 120.281 120.200 0.201 0.000 2.085 184 E HA -0.184 4.166 4.350 0.001 0.000 0.194 184 E C 1.878 178.411 176.600 -0.111 0.000 0.994 184 E CA 1.114 57.524 56.400 0.016 0.000 0.801 184 E CB 0.056 29.713 29.700 -0.072 0.000 0.743 184 E HN 0.596 nan 8.360 nan 0.000 0.453 185 H N -0.123 118.878 119.070 -0.115 0.000 2.372 185 H HA 0.036 4.593 4.556 0.001 0.000 0.301 185 H C 1.958 177.286 175.328 0.001 0.000 1.065 185 H CA 1.126 57.108 56.048 -0.110 0.000 1.364 185 H CB 0.104 29.749 29.762 -0.195 0.000 1.406 185 H HN -0.080 nan 8.280 nan 0.000 0.521 186 K N -0.330 120.171 120.400 0.168 0.000 2.147 186 K HA -0.099 4.222 4.320 0.001 0.000 0.205 186 K C 0.783 177.486 176.600 0.171 0.000 1.049 186 K CA 1.872 58.259 56.287 0.167 0.000 0.936 186 K CB 0.291 32.905 32.500 0.191 0.000 0.722 186 K HN 0.302 nan 8.250 nan 0.000 0.446 187 T N -1.430 113.230 114.554 0.177 0.000 3.232 187 T HA 0.186 4.537 4.350 0.001 0.000 0.259 187 T C 1.559 176.319 174.700 0.099 0.000 0.987 187 T CA 0.265 62.476 62.100 0.185 0.000 1.096 187 T CB 0.096 69.132 68.868 0.279 0.000 1.131 187 T HN 0.172 nan 8.240 nan 0.000 0.445 188 A N 1.337 124.192 122.820 0.060 0.000 2.121 188 A HA 0.061 4.382 4.320 0.001 0.000 0.218 188 A C 2.098 179.629 177.584 -0.088 0.000 1.154 188 A CA 1.431 53.453 52.037 -0.025 0.000 0.679 188 A CB -0.361 18.611 19.000 -0.047 0.000 0.795 188 A HN 0.257 nan 8.150 nan 0.000 0.458 189 K N -0.820 119.529 120.400 -0.085 0.000 2.044 189 K HA 0.063 4.384 4.320 0.001 0.000 0.204 189 K C 1.683 178.242 176.600 -0.069 0.000 1.049 189 K CA 0.845 57.066 56.287 -0.110 0.000 0.945 189 K CB -0.332 32.100 32.500 -0.112 0.000 0.724 189 K HN 0.330 nan 8.250 nan 0.000 0.440 190 L N 0.667 121.870 121.223 -0.034 0.000 2.156 190 L HA 0.041 4.382 4.340 0.001 0.000 0.208 190 L C 1.723 178.534 176.870 -0.099 0.000 1.095 190 L CA 1.360 56.178 54.840 -0.037 0.000 0.770 190 L CB -0.244 41.821 42.059 0.009 0.000 0.914 190 L HN 0.202 nan 8.230 nan 0.000 0.439 191 I N -1.582 118.917 120.570 -0.118 0.000 2.179 191 I HA -0.314 3.857 4.170 0.001 0.000 0.242 191 I C 2.645 178.661 176.117 -0.168 0.000 1.088 191 I CA 1.560 62.748 61.300 -0.186 0.000 1.357 191 I CB -0.347 37.553 38.000 -0.167 0.000 1.051 191 I HN 0.285 nan 8.210 nan 0.000 0.409 192 S N 0.353 115.968 115.700 -0.141 0.000 2.382 192 S HA -0.192 4.278 4.470 0.001 0.000 0.228 192 S C 2.177 176.700 174.600 -0.128 0.000 1.027 192 S CA 1.391 59.505 58.200 -0.142 0.000 0.991 192 S CB -0.230 62.876 63.200 -0.157 0.000 0.823 192 S HN 0.466 nan 8.310 nan 0.000 0.469 193 A N 0.800 123.559 122.820 -0.102 0.000 1.877 193 A HA -0.020 4.301 4.320 0.001 0.000 0.216 193 A C 2.431 179.984 177.584 -0.050 0.000 1.186 193 A CA 2.039 54.037 52.037 -0.065 0.000 0.620 193 A CB -1.249 17.728 19.000 -0.039 0.000 0.822 193 A HN 0.574 nan 8.150 nan 0.000 0.443 194 S N 0.019 115.669 115.700 -0.083 0.000 2.374 194 S HA -0.156 4.315 4.470 0.001 0.000 0.227 194 S C 1.817 176.424 174.600 0.012 0.000 1.037 194 S CA 1.677 59.843 58.200 -0.057 0.000 1.024 194 S CB -0.507 62.593 63.200 -0.168 0.000 0.861 194 S HN 0.512 nan 8.310 nan 0.000 0.456 195 L N 1.227 122.416 121.223 -0.057 0.000 2.072 195 L HA -0.025 4.316 4.340 0.001 0.000 0.205 195 L C 2.354 179.205 176.870 -0.033 0.000 1.079 195 L CA 1.137 55.944 54.840 -0.054 0.000 0.752 195 L CB -0.716 41.321 42.059 -0.037 0.000 0.906 195 L HN 0.405 nan 8.230 nan 0.000 0.436 196 I N -3.690 116.849 120.570 -0.051 0.000 2.761 196 I HA -0.168 4.003 4.170 0.001 0.000 0.261 196 I C 2.363 178.566 176.117 0.144 0.000 1.198 196 I CA 1.068 62.357 61.300 -0.019 0.000 1.482 196 I CB -0.305 37.524 38.000 -0.286 0.000 1.100 196 I HN 0.180 nan 8.210 nan 0.000 0.445 197 M N 1.804 121.492 119.600 0.147 0.000 2.229 197 M HA 0.007 4.487 4.480 0.001 0.000 0.264 197 M C 2.335 178.859 176.300 0.374 0.000 1.063 197 M CA 1.744 57.188 55.300 0.239 0.000 1.114 197 M CB -0.596 32.098 32.600 0.156 0.000 1.387 197 M HN 0.501 nan 8.290 nan 0.000 0.420 198 G N 0.743 109.680 108.800 0.228 0.000 2.446 198 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 198 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 198 G C 1.366 176.194 174.900 -0.119 0.000 1.168 198 G CA 0.822 45.799 45.100 -0.204 0.000 0.771 198 G HN 0.377 nan 8.290 nan 0.000 0.551 199 L N 0.748 121.963 121.223 -0.014 0.000 2.093 199 L HA 0.067 4.407 4.340 0.001 0.000 0.208 199 L C 2.811 179.724 176.870 0.071 0.000 1.085 199 L CA 1.351 56.204 54.840 0.021 0.000 0.755 199 L CB -0.379 41.728 42.059 0.080 0.000 0.904 199 L HN 0.075 nan 8.230 nan 0.000 0.435 200 V N 0.128 120.121 119.914 0.133 0.000 2.358 200 V HA -0.192 3.928 4.120 0.001 0.000 0.246 200 V C 2.778 178.928 176.094 0.093 0.000 1.047 200 V CA 1.465 63.831 62.300 0.109 0.000 1.035 200 V CB -1.290 30.616 31.823 0.138 0.000 0.658 200 V HN 0.580 nan 8.190 nan 0.000 0.452 201 A N 0.518 123.423 122.820 0.142 0.000 2.067 201 A HA -0.167 4.153 4.320 0.001 0.000 0.219 201 A C 2.516 180.179 177.584 0.131 0.000 1.158 201 A CA 1.868 54.023 52.037 0.196 0.000 0.661 201 A CB -0.564 18.657 19.000 0.368 0.000 0.801 201 A HN 0.663 nan 8.150 nan 0.000 0.452 202 S N -1.788 113.915 115.700 0.006 0.000 2.428 202 S HA 0.281 4.752 4.470 0.001 0.000 0.230 202 S C 1.670 176.302 174.600 0.055 0.000 1.014 202 S CA 1.520 59.709 58.200 -0.018 0.000 0.957 202 S CB -0.303 62.855 63.200 -0.070 0.000 0.784 202 S HN 1.865 nan 8.310 nan 0.000 0.499 203 G N 0.847 109.680 108.800 0.055 0.000 2.232 203 G HA2 -0.199 3.761 3.960 0.001 0.000 0.226 203 G HA3 -0.199 3.761 3.960 0.001 0.000 0.226 203 G C 0.105 175.038 174.900 0.055 0.000 0.996 203 G CA -0.006 45.131 45.100 0.061 0.000 0.626 203 G HN 0.577 nan 8.290 nan 0.000 0.509 204 I N 1.627 122.222 120.570 0.041 0.000 2.587 204 I HA 0.179 4.350 4.170 0.001 0.000 0.284 204 I C 0.833 176.971 176.117 0.035 0.000 1.134 204 I CA 0.263 61.586 61.300 0.038 0.000 1.410 204 I CB 1.062 39.082 38.000 0.034 0.000 1.392 204 I HN 0.058 nan 8.210 nan 0.000 0.545 205 K N 5.548 125.967 120.400 0.033 0.000 2.184 205 K HA 0.126 4.447 4.320 0.001 0.000 0.259 205 K C -0.806 175.809 176.600 0.024 0.000 1.119 205 K CA -0.267 56.029 56.287 0.016 0.000 0.991 205 K CB 0.134 32.642 32.500 0.012 0.000 1.522 205 K HN 0.390 nan 8.250 nan 0.000 0.405 206 D N 2.931 123.352 120.400 0.035 0.000 2.446 206 D HA 0.052 4.693 4.640 0.001 0.000 0.251 206 D C 0.368 176.717 176.300 0.082 0.000 1.137 206 D CA -0.225 53.812 54.000 0.062 0.000 0.890 206 D CB 1.333 42.179 40.800 0.077 0.000 1.071 206 D HN 0.577 nan 8.370 nan 0.000 0.528 207 E N 1.956 122.197 120.200 0.069 0.000 2.152 207 E HA -0.119 4.231 4.350 0.001 0.000 0.192 207 E C 0.826 177.528 176.600 0.171 0.000 0.983 207 E CA 0.884 57.339 56.400 0.092 0.000 0.818 207 E CB 0.480 30.207 29.700 0.045 0.000 0.758 207 E HN 0.510 nan 8.360 nan 0.000 0.467 208 E N -0.006 120.277 120.200 0.139 0.000 2.216 208 E HA -0.133 4.218 4.350 0.001 0.000 0.192 208 E C 1.847 178.548 176.600 0.168 0.000 0.988 208 E CA 0.301 56.792 56.400 0.152 0.000 0.834 208 E CB 0.116 29.892 29.700 0.127 0.000 0.772 208 E HN 0.148 nan 8.360 nan 0.000 0.479 209 L N 0.037 121.325 121.223 0.107 0.000 2.240 209 L HA -0.014 4.327 4.340 0.001 0.000 0.211 209 L C 1.789 178.738 176.870 0.131 0.000 1.106 209 L CA 1.240 56.078 54.840 -0.002 0.000 0.793 209 L CB -0.303 41.584 42.059 -0.285 0.000 0.927 209 L HN 0.049 nan 8.230 nan 0.000 0.446 210 F N 0.537 120.503 119.950 0.027 0.000 2.075 210 F HA -0.211 4.316 4.527 0.001 0.000 0.297 210 F C 2.364 178.204 175.800 0.067 0.000 1.113 210 F CA 1.862 59.885 58.000 0.038 0.000 1.218 210 F CB -0.195 38.823 39.000 0.030 0.000 0.984 210 F HN -0.006 nan 8.300 nan 0.000 0.472 211 K N -1.018 119.497 120.400 0.191 0.000 2.063 211 K HA -0.273 4.048 4.320 0.001 0.000 0.208 211 K C 2.027 178.653 176.600 0.043 0.000 1.048 211 K CA 2.002 58.342 56.287 0.088 0.000 0.928 211 K CB -0.790 31.798 32.500 0.146 0.000 0.713 211 K HN 0.471 nan 8.250 nan 0.000 0.442 212 W N 1.591 122.865 121.300 -0.044 0.000 2.354 212 W HA -0.160 4.500 4.660 0.001 0.000 0.315 212 W C 1.700 178.184 176.519 -0.059 0.000 1.206 212 W CA 1.266 58.582 57.345 -0.048 0.000 1.290 212 W CB -0.254 29.161 29.460 -0.075 0.000 1.152 212 W HN -0.062 nan 8.180 nan 0.000 0.489 213 L N 0.167 121.525 121.223 0.227 0.000 2.141 213 L HA -0.230 4.111 4.340 0.001 0.000 0.209 213 L C 2.621 179.435 176.870 -0.093 0.000 1.094 213 L CA 1.545 56.451 54.840 0.111 0.000 0.763 213 L CB -0.833 41.251 42.059 0.042 0.000 0.908 213 L HN 0.158 nan 8.230 nan 0.000 0.437 214 Q N -0.205 119.465 119.800 -0.216 0.000 1.990 214 Q HA -0.214 4.127 4.340 0.001 0.000 0.200 214 Q C 2.355 178.229 176.000 -0.210 0.000 0.980 214 Q CA 1.798 57.446 55.803 -0.259 0.000 0.832 214 Q CB -0.132 28.407 28.738 -0.331 0.000 0.897 214 Q HN 0.507 nan 8.270 nan 0.000 0.427 215 A N 0.108 122.796 122.820 -0.221 0.000 1.940 215 A HA -0.205 4.116 4.320 0.001 0.000 0.219 215 A C 1.862 179.275 177.584 -0.285 0.000 1.176 215 A CA 1.357 53.253 52.037 -0.235 0.000 0.631 215 A CB -0.950 17.909 19.000 -0.236 0.000 0.814 215 A HN 0.618 nan 8.150 nan 0.000 0.446 216 F N 1.108 120.724 119.950 -0.556 0.000 2.134 216 F HA -0.010 4.518 4.527 0.001 0.000 0.299 216 F C 2.280 177.901 175.800 -0.298 0.000 1.097 216 F CA 1.518 59.181 58.000 -0.561 0.000 1.264 216 F CB -0.655 37.822 39.000 -0.872 0.000 1.001 216 F HN 0.197 nan 8.300 nan 0.000 0.479 217 G N 0.591 109.251 108.800 -0.233 0.000 2.432 217 G HA2 -0.190 3.770 3.960 0.001 0.000 0.219 217 G HA3 -0.190 3.770 3.960 0.001 0.000 0.219 217 G C 1.738 176.484 174.900 -0.256 0.000 1.135 217 G CA 1.050 46.001 45.100 -0.248 0.000 0.767 217 G HN 0.436 nan 8.290 nan 0.000 0.550 218 L N -0.199 120.884 121.223 -0.234 0.000 2.027 218 L HA 0.020 4.360 4.340 0.001 0.000 0.206 218 L C 2.800 179.554 176.870 -0.192 0.000 1.074 218 L CA 1.327 56.053 54.840 -0.191 0.000 0.745 218 L CB -0.339 41.617 42.059 -0.172 0.000 0.898 218 L HN 0.160 nan 8.230 nan 0.000 0.433 219 K N -0.116 120.130 120.400 -0.257 0.000 2.057 219 K HA -0.198 4.123 4.320 0.001 0.000 0.206 219 K C 2.244 178.667 176.600 -0.295 0.000 1.050 219 K CA 1.327 57.462 56.287 -0.254 0.000 0.935 219 K CB 0.003 32.338 32.500 -0.275 0.000 0.715 219 K HN 0.161 nan 8.250 nan 0.000 0.439 220 M N -0.041 119.287 119.600 -0.453 0.000 2.193 220 M HA -0.048 4.433 4.480 0.001 0.000 0.265 220 M C 1.939 178.151 176.300 -0.145 0.000 1.071 220 M CA 1.592 56.654 55.300 -0.397 0.000 1.140 220 M CB -0.480 31.670 32.600 -0.751 0.000 1.369 220 M HN 0.237 nan 8.290 nan 0.000 0.423 221 G N 0.985 109.708 108.800 -0.127 0.000 2.422 221 G HA2 -0.237 3.723 3.960 0.001 0.000 0.218 221 G HA3 -0.237 3.723 3.960 0.001 0.000 0.218 221 G C 1.371 176.325 174.900 0.090 0.000 1.146 221 G CA 0.971 46.084 45.100 0.021 0.000 0.769 221 G HN 0.465 nan 8.290 nan 0.000 0.547 222 L N 0.765 121.988 121.223 -0.001 0.000 1.989 222 L HA -0.077 4.264 4.340 0.001 0.000 0.211 222 L C 2.773 179.587 176.870 -0.094 0.000 1.071 222 L CA 2.227 57.065 54.840 -0.003 0.000 0.749 222 L CB -1.127 40.922 42.059 -0.017 0.000 0.890 222 L HN 0.269 nan 8.230 nan 0.000 0.431 223 C N -0.575 118.650 119.300 -0.126 0.000 2.413 223 C HA -0.236 4.225 4.460 0.001 0.000 0.276 223 C C 2.767 177.720 174.990 -0.061 0.000 1.248 223 C CA 0.939 59.862 59.018 -0.158 0.000 1.742 223 C CB -1.522 26.147 27.740 -0.118 0.000 2.017 223 C HN 0.705 nan 8.230 nan 0.000 0.481 224 F N 1.427 121.310 119.950 -0.112 0.000 2.120 224 F HA -0.215 4.313 4.527 0.001 0.000 0.300 224 F C 2.411 178.145 175.800 -0.110 0.000 1.095 224 F CA 2.370 60.309 58.000 -0.103 0.000 1.249 224 F CB -0.459 38.489 39.000 -0.087 0.000 0.995 224 F HN 0.281 nan 8.300 nan 0.000 0.480 225 Q N 0.366 120.052 119.800 -0.190 0.000 2.187 225 Q HA -0.076 4.265 4.340 0.001 0.000 0.199 225 Q C 1.965 177.781 176.000 -0.306 0.000 0.957 225 Q CA 1.832 57.455 55.803 -0.299 0.000 0.857 225 Q CB -0.474 28.169 28.738 -0.158 0.000 0.929 225 Q HN 0.370 nan 8.270 nan 0.000 0.453 226 V N 0.524 120.239 119.914 -0.332 0.000 2.343 226 V HA -0.247 3.873 4.120 0.001 0.000 0.247 226 V C 2.203 178.157 176.094 -0.232 0.000 1.051 226 V CA 1.669 63.738 62.300 -0.385 0.000 1.036 226 V CB -0.603 30.864 31.823 -0.594 0.000 0.654 226 V HN 0.347 nan 8.190 nan 0.000 0.451 227 L N 0.026 121.106 121.223 -0.239 0.000 2.093 227 L HA -0.155 4.185 4.340 0.001 0.000 0.208 227 L C 2.316 179.054 176.870 -0.219 0.000 1.085 227 L CA 1.786 56.513 54.840 -0.189 0.000 0.755 227 L CB -0.643 41.332 42.059 -0.140 0.000 0.904 227 L HN 0.364 nan 8.230 nan 0.000 0.435 228 D N 0.027 120.219 120.400 -0.346 0.000 2.218 228 D HA -0.209 4.432 4.640 0.001 0.000 0.204 228 D C 1.645 177.849 176.300 -0.161 0.000 0.976 228 D CA 1.022 54.822 54.000 -0.334 0.000 0.853 228 D CB 0.112 40.608 40.800 -0.505 0.000 0.939 228 D HN 0.195 nan 8.370 nan 0.000 0.481 229 D N -0.679 119.653 120.400 -0.112 0.000 2.277 229 D HA -0.017 4.623 4.640 0.001 0.000 0.208 229 D C 1.877 178.172 176.300 -0.008 0.000 0.962 229 D CA 0.489 54.479 54.000 -0.016 0.000 0.865 229 D CB 0.065 40.910 40.800 0.075 0.000 0.939 229 D HN 0.430 nan 8.370 nan 0.000 0.510 230 I N 0.211 120.758 120.570 -0.039 0.000 3.030 230 I HA -0.087 4.084 4.170 0.001 0.000 0.270 230 I C 1.727 177.822 176.117 -0.037 0.000 1.211 230 I CA 0.100 61.383 61.300 -0.029 0.000 1.479 230 I CB 0.171 38.148 38.000 -0.038 0.000 1.105 230 I HN -0.097 nan 8.210 nan 0.000 0.447 231 I N 0.964 121.497 120.570 -0.061 0.000 2.546 231 I HA -0.214 3.956 4.170 0.001 0.000 0.255 231 I C 1.971 178.070 176.117 -0.029 0.000 1.163 231 I CA 1.522 62.788 61.300 -0.057 0.000 1.457 231 I CB -1.083 36.860 38.000 -0.096 0.000 1.092 231 I HN 0.207 nan 8.210 nan 0.000 0.434 232 D N 0.153 120.544 120.400 -0.015 0.000 2.269 232 D HA -0.069 4.571 4.640 0.001 0.000 0.208 232 D C 2.213 178.525 176.300 0.020 0.000 0.963 232 D CA 0.566 54.577 54.000 0.018 0.000 0.864 232 D CB 0.514 41.345 40.800 0.052 0.000 0.936 232 D HN 0.058 nan 8.370 nan 0.000 0.505 233 V N -0.578 119.342 119.914 0.010 0.000 2.436 233 V HA -0.074 4.047 4.120 0.001 0.000 0.240 233 V C 2.282 178.378 176.094 0.003 0.000 1.040 233 V CA 1.742 64.049 62.300 0.011 0.000 1.052 233 V CB -0.312 31.518 31.823 0.012 0.000 0.707 233 V HN 0.194 nan 8.190 nan 0.000 0.469 234 T N -0.889 113.662 114.554 -0.004 0.000 2.814 234 T HA -0.009 4.342 4.350 0.001 0.000 0.254 234 T C 0.993 175.689 174.700 -0.008 0.000 1.037 234 T CA 0.665 62.761 62.100 -0.007 0.000 1.143 234 T CB -0.057 68.805 68.868 -0.011 0.000 0.866 234 T HN 0.418 nan 8.240 nan 0.000 0.431 235 Q N 1.558 121.351 119.800 -0.011 0.000 2.407 235 Q HA 0.339 4.680 4.340 0.001 0.000 0.214 235 Q C -0.540 175.453 176.000 -0.011 0.000 1.043 235 Q CA -0.323 55.472 55.803 -0.013 0.000 0.983 235 Q CB 0.455 29.183 28.738 -0.017 0.000 1.211 235 Q HN 0.505 nan 8.270 nan 0.000 0.564 236 D N -1.780 118.612 120.400 -0.014 0.000 2.758 236 D HA 0.102 4.742 4.640 0.001 0.000 0.262 236 D C -0.031 176.256 176.300 -0.022 0.000 1.113 236 D CA -0.634 53.356 54.000 -0.017 0.000 1.114 236 D CB 0.232 41.023 40.800 -0.016 0.000 1.363 236 D HN 0.410 nan 8.370 nan 0.000 0.617 237 E N -0.846 119.338 120.200 -0.026 0.000 2.418 237 E HA -0.058 4.292 4.350 0.001 0.000 0.197 237 E C 0.085 176.665 176.600 -0.035 0.000 1.026 237 E CA 0.698 57.078 56.400 -0.033 0.000 0.862 237 E CB 0.129 29.806 29.700 -0.038 0.000 0.799 237 E HN 0.422 nan 8.360 nan 0.000 0.518 238 E N -0.171 120.010 120.200 -0.031 0.000 2.685 238 E HA 0.076 4.427 4.350 0.001 0.000 0.208 238 E C 0.598 177.184 176.600 -0.023 0.000 0.996 238 E CA -0.070 56.310 56.400 -0.033 0.000 1.054 238 E CB 0.678 30.357 29.700 -0.035 0.000 1.075 238 E HN 0.109 nan 8.360 nan 0.000 0.460 239 E N -0.676 119.513 120.200 -0.018 0.000 2.502 239 E HA -0.018 4.332 4.350 0.001 0.000 0.206 239 E C 1.547 178.142 176.600 -0.008 0.000 0.821 239 E CA 0.663 57.056 56.400 -0.012 0.000 1.354 239 E CB 0.429 30.122 29.700 -0.011 0.000 1.336 239 E HN 0.182 nan 8.360 nan 0.000 0.675 240 S N -1.292 114.402 115.700 -0.010 0.000 2.475 240 S HA 0.325 4.796 4.470 0.001 0.000 0.224 240 S C 1.682 176.284 174.600 0.003 0.000 1.042 240 S CA 0.695 58.893 58.200 -0.003 0.000 0.935 240 S CB 1.087 64.281 63.200 -0.009 0.000 0.801 240 S HN 0.433 nan 8.310 nan 0.000 0.509 241 G N 2.298 111.092 108.800 -0.009 0.000 2.284 241 G HA2 -0.276 3.685 3.960 0.001 0.000 0.230 241 G HA3 -0.276 3.685 3.960 0.001 0.000 0.230 241 G C 0.070 174.961 174.900 -0.016 0.000 1.021 241 G CA 0.143 45.236 45.100 -0.012 0.000 0.619 241 G HN 0.889 nan 8.290 nan 0.000 0.510 242 K N 1.158 121.551 120.400 -0.013 0.000 2.118 242 K HA 0.609 4.930 4.320 0.001 0.000 0.264 242 K C -0.379 176.193 176.600 -0.047 0.000 1.000 242 K CA -0.176 56.097 56.287 -0.023 0.000 0.929 242 K CB 0.870 33.363 32.500 -0.012 0.000 1.021 242 K HN 0.026 nan 8.250 nan 0.000 0.463 243 T N 2.463 116.977 114.554 -0.067 0.000 2.853 243 T HA 0.052 4.402 4.350 0.001 0.000 0.298 243 T C -0.279 174.328 174.700 -0.154 0.000 0.978 243 T CA -0.117 61.926 62.100 -0.094 0.000 1.152 243 T CB 0.320 69.134 68.868 -0.090 0.000 0.914 243 T HN 0.519 nan 8.240 nan 0.000 0.539 244 T N 3.748 118.232 114.554 -0.118 0.000 2.869 244 T HA 0.118 4.469 4.350 0.001 0.000 0.295 244 T C 0.435 175.052 174.700 -0.137 0.000 0.987 244 T CA -0.644 61.393 62.100 -0.104 0.000 1.109 244 T CB 0.256 69.104 68.868 -0.033 0.000 0.932 244 T HN 0.493 nan 8.240 nan 0.000 0.518 245 H N 3.975 123.053 119.070 0.012 0.000 3.330 245 H HA 0.107 4.664 4.556 0.001 0.000 0.260 245 H C 1.062 176.396 175.328 0.009 0.000 1.439 245 H CA -0.210 55.846 56.048 0.014 0.000 1.540 245 H CB 0.077 29.851 29.762 0.020 0.000 1.698 245 H HN 0.557 nan 8.280 nan 0.000 0.516 246 L N 1.972 123.244 121.223 0.082 0.000 1.950 246 L HA -0.164 4.177 4.340 0.001 0.000 0.210 246 L C 1.150 178.051 176.870 0.051 0.000 1.079 246 L CA 1.691 56.560 54.840 0.048 0.000 0.754 246 L CB 0.248 42.321 42.059 0.023 0.000 0.889 246 L HN 0.408 nan 8.230 nan 0.000 0.433 247 D N -2.249 118.179 120.400 0.047 0.000 2.417 247 D HA 0.029 4.670 4.640 0.001 0.000 0.207 247 D C 0.848 177.173 176.300 0.041 0.000 1.075 247 D CA 0.266 54.287 54.000 0.036 0.000 0.851 247 D CB 0.701 41.515 40.800 0.024 0.000 0.976 247 D HN -0.024 nan 8.370 nan 0.000 0.505 248 S N 0.600 116.340 115.700 0.067 0.000 2.945 248 S HA 0.478 4.948 4.470 0.001 0.000 0.227 248 S C 0.075 174.708 174.600 0.056 0.000 1.353 248 S CA -0.576 57.664 58.200 0.066 0.000 1.236 248 S CB -0.705 62.550 63.200 0.092 0.000 1.069 248 S HN 0.198 nan 8.310 nan 0.000 0.509 249 A N 2.962 125.797 122.820 0.026 0.000 2.396 249 A HA 0.407 4.728 4.320 0.001 0.000 0.279 249 A C 0.184 177.712 177.584 -0.093 0.000 1.165 249 A CA -0.574 51.447 52.037 -0.027 0.000 0.824 249 A CB -0.043 18.967 19.000 0.016 0.000 1.100 249 A HN 0.704 nan 8.150 nan 0.000 0.516 250 K N 3.087 123.361 120.400 -0.209 0.000 2.268 250 K HA 0.352 4.673 4.320 0.001 0.000 0.276 250 K C -0.266 176.281 176.600 -0.089 0.000 1.080 250 K CA -0.830 55.365 56.287 -0.152 0.000 0.910 250 K CB 0.390 32.771 32.500 -0.199 0.000 1.163 250 K HN 0.472 nan 8.250 nan 0.000 0.465 251 N N 1.386 120.050 118.700 -0.060 0.000 2.714 251 N HA -0.182 4.559 4.740 0.001 0.000 0.253 251 N C -0.862 174.630 175.510 -0.031 0.000 1.024 251 N CA 1.252 54.264 53.050 -0.063 0.000 0.726 251 N CB -1.087 37.355 38.487 -0.075 0.000 0.908 251 N HN 0.928 nan 8.380 nan 0.000 0.542 252 S N -1.379 114.311 115.700 -0.016 0.000 2.652 252 S HA 0.502 4.972 4.470 0.001 0.000 0.270 252 S C 1.290 175.878 174.600 -0.019 0.000 1.243 252 S CA -0.699 57.523 58.200 0.037 0.000 0.999 252 S CB 0.729 63.967 63.200 0.063 0.000 0.973 252 S HN 0.136 nan 8.310 nan 0.000 0.544 253 F N 0.392 120.376 119.950 0.057 0.000 2.502 253 F HA 0.018 4.545 4.527 0.001 0.000 0.298 253 F C 2.236 178.054 175.800 0.029 0.000 1.111 253 F CA 0.438 58.471 58.000 0.055 0.000 1.445 253 F CB -0.424 38.632 39.000 0.092 0.000 1.081 253 F HN 0.381 nan 8.300 nan 0.000 0.558 254 V N -0.092 119.929 119.914 0.179 0.000 2.307 254 V HA -0.273 3.848 4.120 0.001 0.000 0.245 254 V C 2.111 178.239 176.094 0.056 0.000 1.045 254 V CA 1.803 64.163 62.300 0.100 0.000 1.024 254 V CB -0.601 31.265 31.823 0.070 0.000 0.651 254 V HN 0.363 nan 8.190 nan 0.000 0.449 255 N N -0.036 118.684 118.700 0.033 0.000 2.244 255 N HA -0.094 4.647 4.740 0.001 0.000 0.183 255 N C 1.713 177.219 175.510 -0.007 0.000 1.016 255 N CA 1.191 54.245 53.050 0.006 0.000 0.866 255 N CB -0.084 38.397 38.487 -0.010 0.000 0.980 255 N HN 0.387 nan 8.380 nan 0.000 0.430 256 L N 0.851 122.066 121.223 -0.014 0.000 2.049 256 L HA 0.060 4.400 4.340 0.001 0.000 0.203 256 L C 1.947 178.813 176.870 -0.005 0.000 1.074 256 L CA 1.310 56.131 54.840 -0.030 0.000 0.749 256 L CB -0.298 41.717 42.059 -0.074 0.000 0.907 256 L HN 0.021 nan 8.230 nan 0.000 0.439 257 L N -0.858 120.383 121.223 0.030 0.000 2.298 257 L HA 0.386 4.727 4.340 0.001 0.000 0.209 257 L C 0.916 177.803 176.870 0.027 0.000 1.084 257 L CA 0.271 55.130 54.840 0.031 0.000 0.816 257 L CB -0.659 41.439 42.059 0.065 0.000 0.967 257 L HN 0.435 nan 8.230 nan 0.000 0.460 258 G N -0.005 108.815 108.800 0.034 0.000 2.675 258 G HA2 -0.211 3.750 3.960 0.001 0.000 0.686 258 G HA3 -0.211 3.750 3.960 0.001 0.000 0.686 258 G C -0.131 174.791 174.900 0.036 0.000 1.215 258 G CA -0.231 44.885 45.100 0.027 0.000 0.777 258 G HN -0.000 nan 8.290 nan 0.000 0.638 259 L N 0.443 121.683 121.223 0.028 0.000 1.989 259 L HA 0.047 4.388 4.340 0.001 0.000 0.211 259 L C 2.550 179.435 176.870 0.024 0.000 1.071 259 L CA 3.141 57.998 54.840 0.027 0.000 0.749 259 L CB -0.454 41.615 42.059 0.017 0.000 0.890 259 L HN 0.803 nan 8.230 nan 0.000 0.431 260 E N -0.994 119.217 120.200 0.018 0.000 2.152 260 E HA -0.204 4.147 4.350 0.001 0.000 0.192 260 E C 2.274 178.886 176.600 0.021 0.000 0.983 260 E CA 0.703 57.111 56.400 0.014 0.000 0.818 260 E CB -0.003 29.702 29.700 0.008 0.000 0.758 260 E HN 0.319 nan 8.360 nan 0.000 0.467 261 R N 0.558 121.075 120.500 0.028 0.000 2.189 261 R HA 0.009 4.349 4.340 0.001 0.000 0.218 261 R C 1.930 178.270 176.300 0.068 0.000 1.074 261 R CA 0.967 57.090 56.100 0.038 0.000 0.991 261 R CB -0.093 30.224 30.300 0.028 0.000 0.883 261 R HN 0.100 nan 8.270 nan 0.000 0.457 262 A N 0.286 123.150 122.820 0.075 0.000 1.968 262 A HA -0.079 4.242 4.320 0.001 0.000 0.217 262 A C 1.616 179.242 177.584 0.070 0.000 1.169 262 A CA 1.151 53.255 52.037 0.111 0.000 0.638 262 A CB -0.326 18.741 19.000 0.111 0.000 0.812 262 A HN 0.295 nan 8.150 nan 0.000 0.446 263 N N 0.312 119.029 118.700 0.029 0.000 2.270 263 N HA -0.115 4.626 4.740 0.001 0.000 0.181 263 N C 1.435 176.938 175.510 -0.012 0.000 1.016 263 N CA 1.278 54.322 53.050 -0.010 0.000 0.870 263 N CB -0.459 38.019 38.487 -0.016 0.000 0.979 263 N HN 0.648 nan 8.380 nan 0.000 0.431 264 N N -0.018 118.695 118.700 0.023 0.000 2.069 264 N HA -0.208 4.533 4.740 0.001 0.000 0.191 264 N C 1.627 177.174 175.510 0.062 0.000 1.031 264 N CA 0.957 54.026 53.050 0.032 0.000 0.852 264 N CB -0.155 38.360 38.487 0.046 0.000 1.018 264 N HN 0.224 nan 8.380 nan 0.000 0.423 265 Y N 1.431 121.698 120.300 -0.056 0.000 2.263 265 Y HA 0.039 4.590 4.550 0.001 0.000 0.292 265 Y C 2.192 178.016 175.900 -0.127 0.000 1.130 265 Y CA 0.856 58.909 58.100 -0.079 0.000 1.179 265 Y CB -0.526 37.893 38.460 -0.068 0.000 0.998 265 Y HN 0.023 nan 8.280 nan 0.000 0.532 266 A N 0.027 122.733 122.820 -0.190 0.000 1.902 266 A HA -0.194 4.127 4.320 0.001 0.000 0.217 266 A C 2.072 179.500 177.584 -0.260 0.000 1.181 266 A CA 1.784 53.652 52.037 -0.283 0.000 0.623 266 A CB -0.516 18.375 19.000 -0.181 0.000 0.818 266 A HN 0.480 nan 8.150 nan 0.000 0.443 267 Q N -0.532 119.160 119.800 -0.179 0.000 2.172 267 Q HA -0.073 4.268 4.340 0.001 0.000 0.200 267 Q C 2.151 178.059 176.000 -0.153 0.000 0.964 267 Q CA 1.778 57.482 55.803 -0.167 0.000 0.855 267 Q CB -1.032 27.637 28.738 -0.115 0.000 0.918 267 Q HN 0.681 nan 8.270 nan 0.000 0.444 268 T N 1.746 116.218 114.554 -0.136 0.000 2.788 268 T HA -0.086 4.265 4.350 0.001 0.000 0.268 268 T C 2.034 176.640 174.700 -0.156 0.000 1.044 268 T CA 0.917 62.953 62.100 -0.107 0.000 1.139 268 T CB -0.161 68.682 68.868 -0.042 0.000 0.867 268 T HN 0.161 nan 8.240 nan 0.000 0.454 269 L N 0.057 121.119 121.223 -0.268 0.000 2.109 269 L HA 0.030 4.371 4.340 0.001 0.000 0.207 269 L C 2.624 179.386 176.870 -0.181 0.000 1.086 269 L CA 1.108 55.789 54.840 -0.266 0.000 0.760 269 L CB -0.354 41.455 42.059 -0.416 0.000 0.910 269 L HN 0.131 nan 8.230 nan 0.000 0.437 270 K N -0.485 119.793 120.400 -0.205 0.000 2.097 270 K HA -0.138 4.183 4.320 0.001 0.000 0.206 270 K C 2.090 178.618 176.600 -0.120 0.000 1.049 270 K CA 1.805 57.965 56.287 -0.212 0.000 0.933 270 K CB -0.164 32.108 32.500 -0.380 0.000 0.717 270 K HN 0.247 nan 8.250 nan 0.000 0.442 271 T N 0.557 115.050 114.554 -0.102 0.000 2.674 271 T HA -0.154 4.196 4.350 0.001 0.000 0.265 271 T C 1.636 176.333 174.700 -0.005 0.000 1.039 271 T CA 1.339 63.411 62.100 -0.046 0.000 1.150 271 T CB -0.156 68.686 68.868 -0.044 0.000 0.864 271 T HN 0.302 nan 8.240 nan 0.000 0.427 272 E N 0.109 120.295 120.200 -0.024 0.000 2.153 272 E HA -0.098 4.252 4.350 0.001 0.000 0.194 272 E C 2.184 178.807 176.600 0.039 0.000 0.988 272 E CA 0.595 56.993 56.400 -0.002 0.000 0.811 272 E CB -0.068 29.608 29.700 -0.040 0.000 0.746 272 E HN 0.197 nan 8.360 nan 0.000 0.466 273 V N 0.645 120.583 119.914 0.039 0.000 2.270 273 V HA -0.254 3.866 4.120 0.001 0.000 0.245 273 V C 2.203 178.467 176.094 0.284 0.000 1.043 273 V CA 1.530 63.913 62.300 0.138 0.000 1.014 273 V CB -0.305 31.577 31.823 0.098 0.000 0.645 273 V HN 0.310 nan 8.190 nan 0.000 0.447 274 L N 0.022 121.363 121.223 0.197 0.000 2.156 274 L HA -0.109 4.232 4.340 0.001 0.000 0.208 274 L C 2.388 179.353 176.870 0.158 0.000 1.095 274 L CA 1.105 56.060 54.840 0.192 0.000 0.770 274 L CB -0.724 41.414 42.059 0.133 0.000 0.914 274 L HN 0.350 nan 8.230 nan 0.000 0.439 275 N N 0.311 119.086 118.700 0.126 0.000 2.120 275 N HA -0.189 4.552 4.740 0.001 0.000 0.188 275 N C 1.452 177.059 175.510 0.163 0.000 1.024 275 N CA 1.479 54.597 53.050 0.113 0.000 0.852 275 N CB -0.324 38.211 38.487 0.080 0.000 1.003 275 N HN 0.280 nan 8.380 nan 0.000 0.424 276 D N 0.136 120.667 120.400 0.218 0.000 2.117 276 D HA -0.076 4.564 4.640 0.001 0.000 0.198 276 D C 1.895 178.476 176.300 0.469 0.000 0.982 276 D CA 0.312 54.512 54.000 0.332 0.000 0.828 276 D CB -0.297 40.673 40.800 0.283 0.000 0.967 276 D HN 0.056 nan 8.370 nan 0.000 0.464 277 L N 0.827 122.270 121.223 0.367 0.000 2.127 277 L HA -0.149 4.191 4.340 0.001 0.000 0.211 277 L C 1.052 177.976 176.870 0.090 0.000 1.089 277 L CA 1.744 56.715 54.840 0.219 0.000 0.757 277 L CB -0.375 41.802 42.059 0.197 0.000 0.899 277 L HN -0.073 nan 8.230 nan 0.000 0.434 278 D N -0.540 119.924 120.400 0.107 0.000 2.312 278 D HA -0.029 4.612 4.640 0.001 0.000 0.211 278 D C 2.098 178.410 176.300 0.019 0.000 0.964 278 D CA 1.075 55.105 54.000 0.049 0.000 0.877 278 D CB 0.025 40.859 40.800 0.058 0.000 0.924 278 D HN 0.469 nan 8.370 nan 0.000 0.515 279 A N 0.104 122.955 122.820 0.051 0.000 2.168 279 A HA 0.008 4.329 4.320 0.001 0.000 0.215 279 A C 2.155 179.654 177.584 -0.141 0.000 1.152 279 A CA 0.324 52.365 52.037 0.006 0.000 0.716 279 A CB -0.393 18.680 19.000 0.122 0.000 0.794 279 A HN 0.197 nan 8.150 nan 0.000 0.465 280 L N -0.982 120.101 121.223 -0.233 0.000 2.131 280 L HA -0.116 4.225 4.340 0.001 0.000 0.206 280 L C 2.420 179.206 176.870 -0.141 0.000 1.087 280 L CA 1.029 55.695 54.840 -0.290 0.000 0.767 280 L CB -0.357 41.448 42.059 -0.423 0.000 0.917 280 L HN 0.336 nan 8.230 nan 0.000 0.441 281 K N 0.124 120.457 120.400 -0.112 0.000 2.077 281 K HA -0.239 4.081 4.320 0.001 0.000 0.213 281 K C -0.199 176.335 176.600 -0.111 0.000 1.051 281 K CA 2.075 58.307 56.287 -0.090 0.000 0.929 281 K CB -1.227 31.238 32.500 -0.058 0.000 0.715 281 K HN 0.293 nan 8.250 nan 0.000 0.451 282 P HA -0.141 nan 4.420 nan 0.000 0.216 282 P C 0.778 177.946 177.300 -0.221 0.000 1.153 282 P CA 1.695 64.711 63.100 -0.139 0.000 0.848 282 P CB 0.126 31.756 31.700 -0.117 0.000 0.787 283 A N -2.834 119.780 122.820 -0.344 0.000 2.085 283 A HA 0.130 4.450 4.320 0.001 0.000 0.208 283 A C 0.287 177.346 177.584 -0.875 0.000 1.191 283 A CA 0.383 52.024 52.037 -0.660 0.000 0.799 283 A CB -0.331 18.128 19.000 -0.901 0.000 0.877 283 A HN 0.148 nan 8.150 nan 0.000 0.473 284 Y N -0.244 119.944 120.300 -0.186 0.000 2.562 284 Y HA 0.311 4.862 4.550 0.001 0.000 0.363 284 Y C -2.014 173.775 175.900 -0.184 0.000 0.991 284 Y CA -2.031 55.951 58.100 -0.196 0.000 1.121 284 Y CB 0.964 39.265 38.460 -0.265 0.000 1.159 284 Y HN 0.213 nan 8.280 nan 0.000 0.651 285 P HA -0.061 nan 4.420 nan 0.000 0.221 285 P C 1.219 178.486 177.300 -0.055 0.000 1.155 285 P CA 1.030 64.091 63.100 -0.065 0.000 0.812 285 P CB 0.672 32.330 31.700 -0.070 0.000 0.801 286 L N -1.257 119.937 121.223 -0.049 0.000 2.156 286 L HA -0.069 4.271 4.340 0.001 0.000 0.208 286 L C 2.501 179.316 176.870 -0.091 0.000 1.095 286 L CA 0.602 55.411 54.840 -0.053 0.000 0.770 286 L CB -0.963 41.072 42.059 -0.039 0.000 0.914 286 L HN -0.031 nan 8.230 nan 0.000 0.439 287 L N -0.249 120.917 121.223 -0.094 0.000 2.056 287 L HA -0.181 4.160 4.340 0.001 0.000 0.207 287 L C 2.565 179.327 176.870 -0.180 0.000 1.078 287 L CA 1.741 56.485 54.840 -0.160 0.000 0.749 287 L CB -0.812 41.149 42.059 -0.163 0.000 0.901 287 L HN 0.218 nan 8.230 nan 0.000 0.433 288 Q N -0.139 119.576 119.800 -0.142 0.000 2.170 288 Q HA -0.261 4.080 4.340 0.001 0.000 0.203 288 Q C 2.130 178.077 176.000 -0.089 0.000 0.976 288 Q CA 1.877 57.602 55.803 -0.130 0.000 0.858 288 Q CB 0.000 28.675 28.738 -0.106 0.000 0.907 288 Q HN 0.722 nan 8.270 nan 0.000 0.433 289 E N -0.239 119.915 120.200 -0.077 0.000 2.047 289 E HA -0.159 4.191 4.350 0.001 0.000 0.191 289 E C 1.658 178.222 176.600 -0.061 0.000 0.987 289 E CA 0.888 57.263 56.400 -0.041 0.000 0.799 289 E CB 0.164 29.850 29.700 -0.022 0.000 0.752 289 E HN 0.319 nan 8.360 nan 0.000 0.449 290 N N 0.478 119.078 118.700 -0.167 0.000 2.188 290 N HA -0.114 4.626 4.740 0.001 0.000 0.184 290 N C 1.984 177.315 175.510 -0.299 0.000 1.018 290 N CA 0.763 53.601 53.050 -0.353 0.000 0.858 290 N CB -0.184 37.897 38.487 -0.676 0.000 0.989 290 N HN 0.199 nan 8.380 nan 0.000 0.426 291 L N 0.650 121.746 121.223 -0.211 0.000 2.093 291 L HA -0.069 4.272 4.340 0.001 0.000 0.208 291 L C 2.127 178.989 176.870 -0.012 0.000 1.085 291 L CA 0.747 55.521 54.840 -0.110 0.000 0.755 291 L CB -0.407 41.590 42.059 -0.104 0.000 0.904 291 L HN 0.175 nan 8.230 nan 0.000 0.435 292 N N 0.390 119.090 118.700 -0.001 0.000 2.166 292 N HA -0.154 4.586 4.740 0.001 0.000 0.186 292 N C 1.816 177.367 175.510 0.068 0.000 1.019 292 N CA 1.468 54.550 53.050 0.053 0.000 0.856 292 N CB 0.135 38.654 38.487 0.052 0.000 0.993 292 N HN 0.316 nan 8.380 nan 0.000 0.426 293 A N 0.920 123.786 122.820 0.078 0.000 1.898 293 A HA -0.108 4.213 4.320 0.001 0.000 0.216 293 A C 2.199 179.848 177.584 0.109 0.000 1.181 293 A CA 0.895 53.019 52.037 0.145 0.000 0.620 293 A CB -0.672 18.484 19.000 0.260 0.000 0.819 293 A HN 0.312 nan 8.150 nan 0.000 0.442 294 L N -0.316 120.949 121.223 0.070 0.000 2.056 294 L HA -0.014 4.326 4.340 0.001 0.000 0.207 294 L C 2.217 179.081 176.870 -0.011 0.000 1.078 294 L CA 1.546 56.420 54.840 0.058 0.000 0.749 294 L CB -0.503 41.612 42.059 0.093 0.000 0.901 294 L HN 0.381 nan 8.230 nan 0.000 0.433 295 L N -0.385 120.797 121.223 -0.068 0.000 2.093 295 L HA -0.167 4.173 4.340 0.001 0.000 0.208 295 L C 2.175 178.762 176.870 -0.472 0.000 1.085 295 L CA 0.860 55.490 54.840 -0.349 0.000 0.755 295 L CB -0.716 41.183 42.059 -0.267 0.000 0.904 295 L HN 0.352 nan 8.230 nan 0.000 0.435 296 N N -0.581 118.060 118.700 -0.100 0.000 2.309 296 N HA -0.115 4.626 4.740 0.001 0.000 0.182 296 N C 1.778 177.310 175.510 0.036 0.000 1.018 296 N CA 1.632 54.715 53.050 0.055 0.000 0.876 296 N CB -0.253 38.304 38.487 0.117 0.000 0.972 296 N HN 0.329 nan 8.380 nan 0.000 0.434 297 T N 0.908 115.460 114.554 -0.003 0.000 2.857 297 T HA -0.036 4.315 4.350 0.001 0.000 0.266 297 T C 2.008 176.680 174.700 -0.046 0.000 1.048 297 T CA 0.336 62.441 62.100 0.009 0.000 1.139 297 T CB -0.132 68.753 68.868 0.028 0.000 0.874 297 T HN 0.064 nan 8.240 nan 0.000 0.455 298 L N 0.149 121.273 121.223 -0.167 0.000 2.072 298 L HA 0.119 4.459 4.340 0.001 0.000 0.205 298 L C 1.886 178.700 176.870 -0.093 0.000 1.079 298 L CA 1.556 56.256 54.840 -0.234 0.000 0.752 298 L CB -0.553 41.227 42.059 -0.465 0.000 0.906 298 L HN 0.087 nan 8.230 nan 0.000 0.436 299 F N 0.011 119.954 119.950 -0.011 0.000 2.113 299 F HA -0.023 4.504 4.527 0.001 0.000 0.297 299 F C 1.607 177.399 175.800 -0.013 0.000 1.103 299 F CA 0.701 58.692 58.000 -0.014 0.000 1.248 299 F CB -0.854 38.145 39.000 -0.001 0.000 0.999 299 F HN 0.002 nan 8.300 nan 0.000 0.475 300 K N 0.000 120.512 120.400 0.186 0.000 2.780 300 K HA 0.000 4.321 4.320 0.001 0.000 0.191 300 K CA 0.000 56.350 56.287 0.105 0.000 0.838 300 K CB 0.000 32.557 32.500 0.095 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543