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 3n1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PSSYGMFIKD LRNALPHTEK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNYDGNTI TVAVDVTNVY IMGYLALTTS YFFNEPAADL ASQYVFRSAR DATA SEQUENCE RKITLPYSGN YERLQIAAGK PREKIPIGLP ALDTAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSSATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGVFR TPTVLVDSKG NRVQITNVTS NVVTSNIQLL LNTKNI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.438 176.300 0.230 0.000 2.045 1 D CA 0.000 54.130 54.000 0.216 0.000 0.868 1 D CB 0.000 41.040 40.800 0.400 0.000 0.688 2 V N -2.047 118.022 119.914 0.258 0.000 2.914 2 V HA 0.988 5.108 4.120 -0.001 0.000 0.314 2 V C -0.388 175.942 176.094 0.394 0.000 1.084 2 V CA -0.400 62.081 62.300 0.302 0.000 0.963 2 V CB 2.034 34.024 31.823 0.278 0.000 1.025 2 V HN 0.494 nan 8.190 nan 0.000 0.432 3 S N 2.509 118.444 115.700 0.391 0.000 2.599 3 S HA 0.923 5.392 4.470 -0.001 0.000 0.287 3 S C -1.385 173.381 174.600 0.276 0.000 1.105 3 S CA -0.390 58.031 58.200 0.368 0.000 0.899 3 S CB 1.852 65.261 63.200 0.348 0.000 1.100 3 S HN 1.099 nan 8.310 nan 0.000 0.482 4 F N 1.685 121.604 119.950 -0.053 0.000 2.623 4 F HA 0.498 5.024 4.527 -0.002 0.000 0.323 4 F C -1.372 174.421 175.800 -0.013 0.000 1.158 4 F CA -0.651 57.203 58.000 -0.243 0.000 1.030 4 F CB 1.180 39.603 39.000 -0.961 0.000 1.280 4 F HN 0.512 nan 8.300 nan 0.000 0.474 5 R N 6.641 126.807 120.500 -0.558 0.000 2.387 5 R HA 0.432 4.772 4.340 -0.001 0.000 0.314 5 R C 0.317 176.150 176.300 -0.779 0.000 0.958 5 R CA -0.886 54.924 56.100 -0.483 0.000 0.846 5 R CB 1.782 31.866 30.300 -0.360 0.000 1.147 5 R HN 0.614 nan 8.270 nan 0.000 0.447 6 L N 0.960 121.863 121.223 -0.533 0.000 2.291 6 L HA 0.015 4.355 4.340 -0.001 0.000 0.214 6 L C 0.871 177.673 176.870 -0.115 0.000 1.120 6 L CA 1.278 55.903 54.840 -0.358 0.000 0.799 6 L CB -0.412 41.578 42.059 -0.114 0.000 0.925 6 L HN 0.527 nan 8.230 nan 0.000 0.446 7 S N -0.201 115.407 115.700 -0.154 0.000 2.465 7 S HA 0.356 4.826 4.470 -0.001 0.000 0.280 7 S C 1.222 175.760 174.600 -0.103 0.000 1.232 7 S CA 0.578 58.674 58.200 -0.174 0.000 1.066 7 S CB 0.099 63.078 63.200 -0.367 0.000 0.929 7 S HN 0.665 nan 8.310 nan 0.000 0.494 8 G N 3.188 112.000 108.800 0.020 0.000 2.176 8 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.253 8 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.253 8 G C 0.252 175.194 174.900 0.070 0.000 0.979 8 G CA -0.015 45.109 45.100 0.040 0.000 0.641 8 G HN 1.306 nan 8.290 nan 0.000 0.530 9 A N 0.543 123.396 122.820 0.054 0.000 2.477 9 A HA 0.552 4.871 4.320 -0.001 0.000 0.246 9 A C 0.497 178.184 177.584 0.172 0.000 1.078 9 A CA 1.049 53.146 52.037 0.101 0.000 0.770 9 A CB 0.276 19.281 19.000 0.009 0.000 1.011 9 A HN 1.133 nan 8.150 nan 0.000 0.494 10 D N 1.256 121.775 120.400 0.199 0.000 2.636 10 D HA 0.477 5.117 4.640 -0.001 0.000 0.275 10 D C -2.708 173.679 176.300 0.145 0.000 1.130 10 D CA -1.761 52.330 54.000 0.151 0.000 1.031 10 D CB 0.079 41.005 40.800 0.209 0.000 1.451 10 D HN 0.093 nan 8.370 nan 0.000 0.505 11 P HA -0.157 nan 4.420 nan 0.000 0.217 11 P C 1.360 178.758 177.300 0.163 0.000 1.148 11 P CA 1.853 65.016 63.100 0.104 0.000 0.828 11 P CB 0.234 31.967 31.700 0.055 0.000 0.783 12 S N -0.652 115.132 115.700 0.141 0.000 2.357 12 S HA -0.111 4.359 4.470 -0.001 0.000 0.221 12 S C 2.093 176.777 174.600 0.141 0.000 1.031 12 S CA 1.699 59.971 58.200 0.119 0.000 0.982 12 S CB -1.006 62.254 63.200 0.100 0.000 0.853 12 S HN 0.243 nan 8.310 nan 0.000 0.458 13 S N -0.104 115.716 115.700 0.200 0.000 2.423 13 S HA -0.101 4.369 4.470 -0.001 0.000 0.231 13 S C 1.777 176.558 174.600 0.302 0.000 1.014 13 S CA 0.959 59.312 58.200 0.256 0.000 0.965 13 S CB -0.866 62.515 63.200 0.301 0.000 0.785 13 S HN 0.700 nan 8.310 nan 0.000 0.495 14 Y N 2.953 123.348 120.300 0.158 0.000 2.200 14 Y HA 0.154 4.704 4.550 -0.000 0.000 0.290 14 Y C 2.440 178.298 175.900 -0.069 0.000 1.137 14 Y CA 0.916 58.952 58.100 -0.107 0.000 1.163 14 Y CB -1.080 37.350 38.460 -0.050 0.000 0.988 14 Y HN 0.254 nan 8.280 nan 0.000 0.518 15 G N 0.383 109.128 108.800 -0.091 0.000 2.440 15 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 15 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 15 G C 1.642 176.444 174.900 -0.163 0.000 1.154 15 G CA 1.249 46.247 45.100 -0.171 0.000 0.767 15 G HN 0.449 nan 8.290 nan 0.000 0.552 16 M N -0.443 119.130 119.600 -0.045 0.000 2.117 16 M HA 0.028 4.507 4.480 -0.001 0.000 0.262 16 M C 2.344 178.635 176.300 -0.016 0.000 1.065 16 M CA 1.260 56.558 55.300 -0.003 0.000 1.114 16 M CB -0.426 32.218 32.600 0.075 0.000 1.361 16 M HN 0.289 nan 8.290 nan 0.000 0.408 17 F N 1.696 121.520 119.950 -0.210 0.000 2.102 17 F HA -0.212 4.314 4.527 -0.002 0.000 0.298 17 F C 1.996 177.617 175.800 -0.297 0.000 1.105 17 F CA 1.401 59.253 58.000 -0.248 0.000 1.239 17 F CB -0.332 38.384 39.000 -0.473 0.000 0.991 17 F HN -0.025 nan 8.300 nan 0.000 0.474 18 I N 1.077 121.184 120.570 -0.772 0.000 2.315 18 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 18 I C 2.415 178.257 176.117 -0.458 0.000 1.117 18 I CA 1.487 62.304 61.300 -0.804 0.000 1.404 18 I CB -1.449 36.132 38.000 -0.699 0.000 1.071 18 I HN 0.291 nan 8.210 nan 0.000 0.419 19 K N 1.133 121.354 120.400 -0.298 0.000 2.026 19 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 19 K C 1.644 178.161 176.600 -0.139 0.000 1.048 19 K CA 1.828 58.013 56.287 -0.170 0.000 0.929 19 K CB -0.017 32.423 32.500 -0.100 0.000 0.713 19 K HN 0.123 nan 8.250 nan 0.000 0.439 20 D N 0.934 121.261 120.400 -0.122 0.000 2.123 20 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 20 D C 1.852 178.097 176.300 -0.092 0.000 0.992 20 D CA 0.857 54.826 54.000 -0.052 0.000 0.833 20 D CB -0.208 40.618 40.800 0.043 0.000 0.954 20 D HN 0.189 nan 8.370 nan 0.000 0.455 21 L N 1.001 122.082 121.223 -0.237 0.000 2.056 21 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 21 L C 2.101 178.876 176.870 -0.159 0.000 1.078 21 L CA 1.619 56.312 54.840 -0.244 0.000 0.749 21 L CB -0.325 41.429 42.059 -0.507 0.000 0.901 21 L HN -0.145 nan 8.230 nan 0.000 0.433 22 R N -0.377 120.021 120.500 -0.171 0.000 2.081 22 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 22 R C 2.065 178.340 176.300 -0.042 0.000 1.131 22 R CA 1.838 57.873 56.100 -0.108 0.000 0.960 22 R CB -0.561 29.668 30.300 -0.118 0.000 0.856 22 R HN 0.559 nan 8.270 nan 0.000 0.436 23 N N 0.124 118.804 118.700 -0.033 0.000 2.364 23 N HA -0.117 4.623 4.740 -0.001 0.000 0.183 23 N C 1.397 176.921 175.510 0.024 0.000 1.022 23 N CA 0.635 53.692 53.050 0.012 0.000 0.883 23 N CB 0.046 38.537 38.487 0.006 0.000 0.965 23 N HN 0.234 nan 8.380 nan 0.000 0.438 24 A N 0.557 123.382 122.820 0.008 0.000 2.169 24 A HA 0.121 4.441 4.320 -0.001 0.000 0.212 24 A C 0.669 178.268 177.584 0.025 0.000 1.153 24 A CA 0.143 52.192 52.037 0.021 0.000 0.756 24 A CB -0.001 19.014 19.000 0.025 0.000 0.813 24 A HN 0.119 nan 8.150 nan 0.000 0.471 25 L N 2.333 123.574 121.223 0.031 0.000 2.281 25 L HA 0.292 4.631 4.340 -0.001 0.000 0.285 25 L C -2.045 174.873 176.870 0.080 0.000 1.074 25 L CA -1.867 53.000 54.840 0.045 0.000 0.817 25 L CB 0.868 42.951 42.059 0.041 0.000 1.168 25 L HN 0.156 nan 8.230 nan 0.000 0.434 26 P HA 0.231 nan 4.420 nan 0.000 0.277 26 P C -1.356 175.997 177.300 0.088 0.000 1.240 26 P CA -0.079 63.037 63.100 0.027 0.000 0.798 26 P CB 1.096 32.784 31.700 -0.021 0.000 0.979 27 H N -1.831 117.230 119.070 -0.016 0.000 3.085 27 H HA 0.250 4.805 4.556 -0.001 0.000 0.356 27 H C -1.012 174.304 175.328 -0.019 0.000 1.178 27 H CA -0.508 55.530 56.048 -0.016 0.000 1.214 27 H CB 1.108 30.864 29.762 -0.010 0.000 1.881 27 H HN 0.294 nan 8.280 nan 0.000 0.538 28 T N 0.704 115.279 114.554 0.035 0.000 3.015 28 T HA 0.119 4.468 4.350 -0.001 0.000 0.250 28 T C 0.187 174.917 174.700 0.050 0.000 1.057 28 T CA 0.644 62.729 62.100 -0.024 0.000 1.066 28 T CB 0.256 69.111 68.868 -0.022 0.000 0.959 28 T HN 0.605 nan 8.240 nan 0.000 0.488 29 E N 0.276 120.553 120.200 0.128 0.000 2.359 29 E HA 0.518 4.868 4.350 -0.001 0.000 0.266 29 E C -1.442 175.216 176.600 0.098 0.000 0.920 29 E CA -0.784 55.673 56.400 0.095 0.000 0.788 29 E CB 1.703 31.419 29.700 0.026 0.000 1.279 29 E HN 0.023 nan 8.360 nan 0.000 0.438 30 K N 1.070 121.488 120.400 0.029 0.000 2.397 30 K HA 0.472 4.791 4.320 -0.001 0.000 0.253 30 K C -1.512 175.056 176.600 -0.053 0.000 0.932 30 K CA -0.748 55.526 56.287 -0.021 0.000 0.795 30 K CB 2.347 34.839 32.500 -0.014 0.000 1.159 30 K HN 0.147 nan 8.250 nan 0.000 0.424 31 V N 4.134 124.016 119.914 -0.052 0.000 2.378 31 V HA 0.187 4.306 4.120 -0.001 0.000 0.288 31 V C -0.699 175.398 176.094 0.006 0.000 1.016 31 V CA -0.604 61.639 62.300 -0.095 0.000 0.840 31 V CB 0.341 32.136 31.823 -0.046 0.000 0.994 31 V HN 0.792 nan 8.190 nan 0.000 0.431 32 Y N 3.972 124.274 120.300 0.004 0.000 3.389 32 Y HA -0.253 4.297 4.550 -0.001 0.000 0.213 32 Y C 1.236 177.139 175.900 0.005 0.000 1.272 32 Y CA 0.867 58.975 58.100 0.012 0.000 1.444 32 Y CB -1.874 36.603 38.460 0.029 0.000 1.445 32 Y HN 1.036 nan 8.280 nan 0.000 0.583 33 N N -0.698 118.041 118.700 0.066 0.000 2.776 33 N HA -0.211 4.529 4.740 -0.001 0.000 0.250 33 N C -1.029 174.494 175.510 0.023 0.000 1.112 33 N CA 1.362 54.438 53.050 0.043 0.000 0.733 33 N CB -1.022 37.502 38.487 0.061 0.000 1.097 33 N HN 0.634 nan 8.380 nan 0.000 0.558 34 I N -0.067 120.509 120.570 0.009 0.000 2.466 34 I HA 0.389 4.559 4.170 -0.001 0.000 0.289 34 I C -2.194 173.865 176.117 -0.097 0.000 1.026 34 I CA -2.100 59.184 61.300 -0.028 0.000 1.078 34 I CB 2.124 40.132 38.000 0.013 0.000 1.249 34 I HN -0.143 nan 8.210 nan 0.000 0.429 35 P HA -0.024 nan 4.420 nan 0.000 0.262 35 P C -0.885 176.326 177.300 -0.150 0.000 1.182 35 P CA -0.072 62.807 63.100 -0.369 0.000 0.761 35 P CB 0.405 31.753 31.700 -0.586 0.000 0.795 36 L N 5.541 126.718 121.223 -0.077 0.000 2.262 36 L HA 0.301 4.641 4.340 -0.001 0.000 0.288 36 L C -0.721 176.161 176.870 0.020 0.000 1.035 36 L CA -0.637 54.188 54.840 -0.025 0.000 0.820 36 L CB 0.141 42.187 42.059 -0.022 0.000 1.204 36 L HN 0.078 nan 8.230 nan 0.000 0.424 37 L N 4.942 126.179 121.223 0.023 0.000 2.483 37 L HA 0.135 4.475 4.340 -0.001 0.000 0.275 37 L C 0.338 177.221 176.870 0.022 0.000 1.220 37 L CA 0.468 55.337 54.840 0.049 0.000 0.833 37 L CB 0.061 42.167 42.059 0.078 0.000 1.102 37 L HN 0.572 nan 8.230 nan 0.000 0.490 38 L N 3.946 125.181 121.223 0.021 0.000 2.467 38 L HA 0.080 4.420 4.340 -0.001 0.000 0.270 38 L C -1.197 175.659 176.870 -0.024 0.000 1.205 38 L CA -1.264 53.572 54.840 -0.006 0.000 0.828 38 L CB -0.177 41.871 42.059 -0.017 0.000 1.101 38 L HN 0.538 nan 8.230 nan 0.000 0.479 39 P HA -0.063 nan 4.420 nan 0.000 0.215 39 P C -0.365 176.906 177.300 -0.048 0.000 1.157 39 P CA 0.849 63.923 63.100 -0.042 0.000 0.859 39 P CB 0.319 31.994 31.700 -0.041 0.000 0.786 40 S N -3.256 112.412 115.700 -0.054 0.000 2.611 40 S HA 0.587 5.057 4.470 -0.001 0.000 0.268 40 S C -1.301 173.247 174.600 -0.087 0.000 1.156 40 S CA -0.833 57.324 58.200 -0.072 0.000 0.817 40 S CB 1.597 64.757 63.200 -0.068 0.000 1.122 40 S HN -0.205 nan 8.310 nan 0.000 0.466 41 V N 0.764 120.603 119.914 -0.125 0.000 2.888 41 V HA 0.698 4.818 4.120 -0.001 0.000 0.309 41 V C -0.442 175.540 176.094 -0.186 0.000 1.114 41 V CA -0.584 61.628 62.300 -0.146 0.000 0.940 41 V CB 2.168 33.886 31.823 -0.174 0.000 1.021 41 V HN 0.969 nan 8.190 nan 0.000 0.426 42 S N 1.992 117.596 115.700 -0.160 0.000 2.525 42 S HA 0.844 5.314 4.470 -0.001 0.000 0.290 42 S C 0.467 174.928 174.600 -0.231 0.000 1.152 42 S CA 0.489 58.585 58.200 -0.173 0.000 1.072 42 S CB 1.501 64.642 63.200 -0.098 0.000 1.027 42 S HN 1.801 nan 8.310 nan 0.000 0.500 43 G N 1.892 110.478 108.800 -0.356 0.000 2.593 43 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.237 43 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.237 43 G C 0.805 175.330 174.900 -0.626 0.000 1.312 43 G CA -0.025 44.779 45.100 -0.493 0.000 0.896 43 G HN 1.226 nan 8.290 nan 0.000 0.574 44 A N -0.386 122.273 122.820 -0.268 0.000 2.172 44 A HA 0.360 4.680 4.320 -0.001 0.000 0.216 44 A C 2.667 180.230 177.584 -0.035 0.000 1.154 44 A CA 2.156 54.190 52.037 -0.005 0.000 0.701 44 A CB -0.760 18.344 19.000 0.174 0.000 0.789 44 A HN 2.297 nan 8.150 nan 0.000 0.465 45 G N -0.752 107.976 108.800 -0.120 0.000 2.679 45 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.212 45 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.212 45 G C 1.450 176.231 174.900 -0.198 0.000 1.137 45 G CA 0.633 45.668 45.100 -0.109 0.000 0.787 45 G HN 0.566 nan 8.290 nan 0.000 0.534 46 R N -0.857 119.401 120.500 -0.403 0.000 2.275 46 R HA 0.111 4.450 4.340 -0.001 0.000 0.199 46 R C -0.483 175.369 176.300 -0.748 0.000 0.989 46 R CA 0.117 55.833 56.100 -0.641 0.000 1.016 46 R CB 0.004 29.737 30.300 -0.946 0.000 0.918 46 R HN 0.343 nan 8.270 nan 0.000 0.473 47 Y N 0.053 120.327 120.300 -0.044 0.000 2.376 47 Y HA 0.330 4.879 4.550 -0.001 0.000 0.340 47 Y C -0.506 175.393 175.900 -0.002 0.000 0.965 47 Y CA -1.441 56.652 58.100 -0.011 0.000 1.078 47 Y CB 1.610 40.058 38.460 -0.020 0.000 1.193 47 Y HN -0.137 nan 8.280 nan 0.000 0.452 48 L N 4.019 125.339 121.223 0.163 0.000 2.309 48 L HA 0.651 4.991 4.340 -0.001 0.000 0.282 48 L C -1.631 175.301 176.870 0.104 0.000 1.036 48 L CA -0.641 54.264 54.840 0.108 0.000 0.806 48 L CB 0.827 42.936 42.059 0.083 0.000 1.220 48 L HN 0.489 nan 8.230 nan 0.000 0.429 49 L N 5.888 127.150 121.223 0.064 0.000 2.282 49 L HA 0.535 4.874 4.340 -0.001 0.000 0.288 49 L C -0.269 176.544 176.870 -0.094 0.000 1.033 49 L CA 0.039 54.874 54.840 -0.009 0.000 0.807 49 L CB 1.329 43.368 42.059 -0.033 0.000 1.209 49 L HN 0.665 nan 8.230 nan 0.000 0.423 50 M N 3.812 123.362 119.600 -0.084 0.000 2.268 50 M HA 0.410 4.889 4.480 -0.001 0.000 0.344 50 M C -0.823 175.363 176.300 -0.191 0.000 1.106 50 M CA -0.538 54.750 55.300 -0.019 0.000 1.010 50 M CB 1.444 34.144 32.600 0.166 0.000 1.649 50 M HN 0.389 nan 8.290 nan 0.000 0.443 51 H N 4.742 123.891 119.070 0.132 0.000 2.541 51 H HA 0.539 5.094 4.556 -0.001 0.000 0.316 51 H C -1.031 174.273 175.328 -0.039 0.000 1.043 51 H CA -0.374 55.672 56.048 -0.002 0.000 1.232 51 H CB 1.169 30.966 29.762 0.058 0.000 1.406 51 H HN 0.574 nan 8.280 nan 0.000 0.469 52 L N 4.040 125.199 121.223 -0.107 0.000 2.341 52 L HA 0.394 4.733 4.340 -0.001 0.000 0.278 52 L C -0.731 175.991 176.870 -0.248 0.000 1.005 52 L CA -0.744 54.056 54.840 -0.067 0.000 0.818 52 L CB 1.196 43.234 42.059 -0.035 0.000 1.259 52 L HN 0.345 nan 8.230 nan 0.000 0.418 53 F N 1.787 121.683 119.950 -0.090 0.000 2.467 53 F HA 0.356 4.883 4.527 -0.000 0.000 0.336 53 F C 0.534 176.261 175.800 -0.122 0.000 1.123 53 F CA -1.060 56.882 58.000 -0.097 0.000 0.964 53 F CB 1.251 40.183 39.000 -0.113 0.000 1.136 53 F HN 0.521 nan 8.300 nan 0.000 0.447 54 N N 1.851 120.590 118.700 0.064 0.000 2.327 54 N HA -0.047 4.693 4.740 -0.001 0.000 0.257 54 N C 0.992 176.550 175.510 0.079 0.000 1.281 54 N CA -0.366 52.713 53.050 0.049 0.000 0.942 54 N CB -0.039 38.468 38.487 0.035 0.000 1.199 54 N HN 0.653 nan 8.380 nan 0.000 0.532 55 Y N -0.383 119.898 120.300 -0.032 0.000 2.139 55 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 55 Y C 0.931 176.822 175.900 -0.015 0.000 1.179 55 Y CA 2.234 60.315 58.100 -0.032 0.000 1.161 55 Y CB -0.175 38.271 38.460 -0.023 0.000 0.970 55 Y HN 0.546 nan 8.280 nan 0.000 0.511 56 D N -1.066 119.375 120.400 0.067 0.000 2.349 56 D HA 0.114 4.754 4.640 -0.001 0.000 0.224 56 D C 1.760 178.050 176.300 -0.017 0.000 1.029 56 D CA 1.079 55.078 54.000 -0.002 0.000 0.879 56 D CB -0.120 40.724 40.800 0.073 0.000 0.906 56 D HN 0.554 nan 8.370 nan 0.000 0.528 57 G N 0.888 109.694 108.800 0.009 0.000 2.175 57 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 57 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 57 G C 0.375 175.373 174.900 0.163 0.000 0.982 57 G CA -0.395 44.756 45.100 0.086 0.000 0.641 57 G HN 0.214 nan 8.290 nan 0.000 0.527 58 N N 0.416 119.165 118.700 0.080 0.000 2.467 58 N HA 0.539 5.279 4.740 -0.001 0.000 0.262 58 N C -0.016 175.463 175.510 -0.051 0.000 1.234 58 N CA 0.986 54.050 53.050 0.023 0.000 0.952 58 N CB 1.410 39.890 38.487 -0.012 0.000 1.158 58 N HN 0.303 nan 8.380 nan 0.000 0.463 59 T N 0.016 114.473 114.554 -0.162 0.000 2.896 59 T HA 0.740 5.090 4.350 -0.001 0.000 0.297 59 T C -0.860 173.687 174.700 -0.255 0.000 1.108 59 T CA -0.744 61.132 62.100 -0.374 0.000 1.004 59 T CB 0.735 69.135 68.868 -0.780 0.000 1.159 59 T HN 0.435 nan 8.240 nan 0.000 0.499 60 I N -0.295 120.121 120.570 -0.258 0.000 2.865 60 I HA 0.750 4.919 4.170 -0.001 0.000 0.302 60 I C -0.920 175.119 176.117 -0.129 0.000 1.140 60 I CA -0.871 60.335 61.300 -0.157 0.000 1.021 60 I CB 2.612 40.528 38.000 -0.140 0.000 1.233 60 I HN 0.431 nan 8.210 nan 0.000 0.427 61 T N 3.742 118.247 114.554 -0.082 0.000 2.792 61 T HA 0.576 4.925 4.350 -0.001 0.000 0.280 61 T C -0.403 174.332 174.700 0.059 0.000 0.990 61 T CA -0.459 61.624 62.100 -0.028 0.000 0.960 61 T CB 1.821 70.738 68.868 0.081 0.000 0.939 61 T HN 0.418 nan 8.240 nan 0.000 0.439 62 V N 2.564 122.535 119.914 0.095 0.000 2.483 62 V HA 0.770 4.890 4.120 -0.001 0.000 0.295 62 V C 0.213 176.447 176.094 0.234 0.000 1.035 62 V CA -1.004 61.409 62.300 0.189 0.000 0.896 62 V CB 1.530 33.425 31.823 0.121 0.000 0.986 62 V HN 1.061 nan 8.190 nan 0.000 0.447 63 A N 4.697 127.696 122.820 0.298 0.000 2.276 63 A HA 0.812 5.132 4.320 -0.001 0.000 0.316 63 A C -0.670 177.051 177.584 0.229 0.000 1.229 63 A CA -0.440 51.719 52.037 0.203 0.000 0.851 63 A CB 1.029 20.076 19.000 0.079 0.000 1.165 63 A HN 0.680 nan 8.150 nan 0.000 0.513 64 V N 2.781 122.834 119.914 0.231 0.000 2.540 64 V HA 0.269 4.389 4.120 -0.001 0.000 0.302 64 V C -0.414 175.855 176.094 0.291 0.000 1.035 64 V CA -0.826 61.618 62.300 0.239 0.000 0.873 64 V CB 1.894 33.811 31.823 0.156 0.000 0.992 64 V HN 0.949 nan 8.190 nan 0.000 0.428 65 D N 3.031 123.614 120.400 0.305 0.000 2.339 65 D HA 0.084 4.723 4.640 -0.001 0.000 0.256 65 D C 1.099 177.464 176.300 0.108 0.000 1.214 65 D CA -0.114 54.015 54.000 0.215 0.000 0.877 65 D CB 2.012 42.953 40.800 0.236 0.000 1.111 65 D HN 0.478 nan 8.370 nan 0.000 0.478 66 V N 2.196 122.116 119.914 0.010 0.000 3.241 66 V HA -0.115 4.004 4.120 -0.001 0.000 0.269 66 V C 1.758 177.873 176.094 0.035 0.000 1.151 66 V CA 1.841 64.152 62.300 0.019 0.000 1.158 66 V CB -1.179 30.634 31.823 -0.018 0.000 0.764 66 V HN 0.659 nan 8.190 nan 0.000 0.508 67 T N -1.067 113.502 114.554 0.025 0.000 3.054 67 T HA 0.036 4.386 4.350 -0.001 0.000 0.259 67 T C 1.238 176.015 174.700 0.127 0.000 1.092 67 T CA 1.053 63.177 62.100 0.040 0.000 1.121 67 T CB -0.388 68.472 68.868 -0.013 0.000 0.912 67 T HN 0.708 nan 8.240 nan 0.000 0.489 68 N N -0.261 118.562 118.700 0.206 0.000 2.036 68 N HA 0.123 4.862 4.740 -0.001 0.000 0.228 68 N C 0.371 176.162 175.510 0.468 0.000 1.368 68 N CA 0.252 53.547 53.050 0.408 0.000 0.846 68 N CB 0.179 38.852 38.487 0.310 0.000 1.145 68 N HN 0.276 nan 8.380 nan 0.000 0.502 69 V N -0.516 119.553 119.914 0.258 0.000 4.349 69 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 69 V C -0.536 175.626 176.094 0.113 0.000 0.442 69 V CA 1.021 63.387 62.300 0.111 0.000 0.865 69 V CB -3.143 28.631 31.823 -0.081 0.000 0.887 69 V HN 0.426 nan 8.190 nan 0.000 1.302 70 Y N -0.357 119.990 120.300 0.079 0.000 2.316 70 Y HA 0.557 5.107 4.550 -0.001 0.000 0.331 70 Y C 0.951 176.948 175.900 0.161 0.000 1.083 70 Y CA -0.671 57.484 58.100 0.093 0.000 1.206 70 Y CB 0.989 39.511 38.460 0.104 0.000 1.195 70 Y HN 0.245 nan 8.280 nan 0.000 0.497 71 I N 5.195 125.911 120.570 0.243 0.000 2.471 71 I HA -0.077 4.093 4.170 -0.001 0.000 0.286 71 I C 0.690 177.105 176.117 0.495 0.000 1.079 71 I CA 0.182 61.673 61.300 0.319 0.000 1.398 71 I CB 0.910 39.078 38.000 0.280 0.000 1.403 71 I HN 0.780 nan 8.210 nan 0.000 0.530 72 M N 4.348 124.207 119.600 0.431 0.000 2.615 72 M HA 0.294 4.773 4.480 -0.001 0.000 0.262 72 M C 0.808 177.319 176.300 0.351 0.000 1.198 72 M CA 0.359 55.947 55.300 0.481 0.000 1.165 72 M CB 0.069 32.898 32.600 0.382 0.000 1.310 72 M HN 0.752 nan 8.290 nan 0.000 0.494 73 G N -0.292 108.605 108.800 0.161 0.000 2.342 73 G HA2 0.481 4.441 3.960 -0.001 0.000 0.297 73 G HA3 0.481 4.441 3.960 -0.001 0.000 0.297 73 G C -2.239 172.657 174.900 -0.008 0.000 1.313 73 G CA -0.669 44.313 45.100 -0.196 0.000 0.830 73 G HN 0.260 nan 8.290 nan 0.000 0.506 74 Y N -1.978 118.115 120.300 -0.346 0.000 2.638 74 Y HA 0.846 5.395 4.550 -0.001 0.000 0.335 74 Y C -1.483 174.001 175.900 -0.694 0.000 1.155 74 Y CA -1.768 56.119 58.100 -0.356 0.000 1.046 74 Y CB 1.796 40.116 38.460 -0.234 0.000 1.303 74 Y HN 0.821 nan 8.280 nan 0.000 0.460 75 L N 2.347 123.139 121.223 -0.718 0.000 2.333 75 L HA 0.961 5.301 4.340 -0.001 0.000 0.280 75 L C -1.094 175.646 176.870 -0.216 0.000 1.004 75 L CA -0.815 53.587 54.840 -0.730 0.000 0.820 75 L CB 1.561 42.936 42.059 -1.141 0.000 1.247 75 L HN 0.968 nan 8.230 nan 0.000 0.416 76 A N 5.245 128.028 122.820 -0.061 0.000 2.409 76 A HA 0.675 4.995 4.320 -0.001 0.000 0.300 76 A C -0.032 177.547 177.584 -0.009 0.000 1.273 76 A CA -0.125 51.919 52.037 0.012 0.000 0.774 76 A CB 0.374 19.445 19.000 0.119 0.000 1.144 76 A HN 1.267 nan 8.150 nan 0.000 0.472 77 L N 2.206 123.403 121.223 -0.044 0.000 6.079 77 L HA -0.326 4.013 4.340 -0.001 0.000 0.053 77 L C 1.578 178.419 176.870 -0.049 0.000 2.483 77 L CA 3.377 58.199 54.840 -0.031 0.000 1.581 77 L CB -1.076 40.979 42.059 -0.007 0.000 2.843 77 L HN 1.229 nan 8.230 nan 0.000 1.020 78 T N -2.684 111.845 114.554 -0.042 0.000 3.145 78 T HA 0.395 4.744 4.350 -0.001 0.000 0.255 78 T C 0.440 175.071 174.700 -0.114 0.000 1.039 78 T CA 0.558 62.621 62.100 -0.061 0.000 0.928 78 T CB -0.682 68.163 68.868 -0.038 0.000 1.029 78 T HN 0.640 nan 8.240 nan 0.000 0.554 79 T N 3.019 117.480 114.554 -0.154 0.000 2.779 79 T HA 0.588 4.938 4.350 -0.001 0.000 0.280 79 T C -0.050 174.347 174.700 -0.505 0.000 0.987 79 T CA -0.698 61.205 62.100 -0.329 0.000 0.966 79 T CB 1.598 70.242 68.868 -0.374 0.000 0.933 79 T HN 0.471 nan 8.240 nan 0.000 0.442 80 S N 2.504 117.860 115.700 -0.573 0.000 2.617 80 S HA 0.727 5.197 4.470 -0.001 0.000 0.283 80 S C -1.322 172.699 174.600 -0.966 0.000 1.189 80 S CA -0.772 57.035 58.200 -0.654 0.000 1.036 80 S CB 0.610 63.666 63.200 -0.240 0.000 1.014 80 S HN 0.590 nan 8.310 nan 0.000 0.522 81 Y N 0.485 120.190 120.300 -0.992 0.000 2.373 81 Y HA 0.654 5.204 4.550 0.000 0.000 0.336 81 Y C -0.901 174.365 175.900 -1.058 0.000 0.979 81 Y CA -1.025 56.515 58.100 -0.932 0.000 1.080 81 Y CB 1.385 39.093 38.460 -1.253 0.000 1.190 81 Y HN 0.673 nan 8.280 nan 0.000 0.446 82 F N 2.038 121.855 119.950 -0.222 0.000 2.563 82 F HA 0.555 5.082 4.527 -0.001 0.000 0.316 82 F C -0.432 175.310 175.800 -0.097 0.000 1.076 82 F CA -1.237 56.678 58.000 -0.142 0.000 0.921 82 F CB 1.130 40.099 39.000 -0.051 0.000 1.209 82 F HN 0.249 nan 8.300 nan 0.000 0.462 83 F N 0.965 121.083 119.950 0.279 0.000 2.485 83 F HA 0.089 4.614 4.527 -0.003 0.000 0.327 83 F C 1.027 176.922 175.800 0.159 0.000 1.203 83 F CA -0.278 57.850 58.000 0.213 0.000 1.295 83 F CB 0.287 39.435 39.000 0.247 0.000 1.191 83 F HN 0.336 nan 8.300 nan 0.000 0.588 84 N N 2.488 121.402 118.700 0.357 0.000 2.868 84 N HA 0.127 4.867 4.740 -0.001 0.000 0.252 84 N C -1.265 174.357 175.510 0.186 0.000 1.130 84 N CA -0.108 53.061 53.050 0.199 0.000 1.026 84 N CB -0.540 38.026 38.487 0.132 0.000 1.335 84 N HN 0.674 nan 8.380 nan 0.000 0.516 85 E N 1.308 121.615 120.200 0.178 0.000 2.380 85 E HA 0.304 4.653 4.350 -0.001 0.000 0.281 85 E C -2.574 174.088 176.600 0.104 0.000 0.999 85 E CA -1.585 54.892 56.400 0.130 0.000 0.800 85 E CB 0.947 30.727 29.700 0.134 0.000 1.228 85 E HN -0.051 nan 8.360 nan 0.000 0.436 86 P HA -0.265 nan 4.420 nan 0.000 0.216 86 P C 1.313 178.650 177.300 0.062 0.000 1.157 86 P CA 2.756 65.886 63.100 0.049 0.000 0.880 86 P CB 0.039 31.760 31.700 0.036 0.000 0.791 87 A N -0.514 122.354 122.820 0.081 0.000 1.972 87 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 87 A C 2.292 179.964 177.584 0.147 0.000 1.169 87 A CA 2.016 54.119 52.037 0.110 0.000 0.635 87 A CB -1.481 17.580 19.000 0.102 0.000 0.810 87 A HN 0.228 nan 8.150 nan 0.000 0.446 88 A N -0.428 122.491 122.820 0.166 0.000 1.929 88 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 88 A C 1.814 179.385 177.584 -0.022 0.000 1.176 88 A CA 1.830 53.985 52.037 0.198 0.000 0.628 88 A CB -0.524 18.689 19.000 0.356 0.000 0.816 88 A HN 0.493 nan 8.150 nan 0.000 0.444 89 D N -0.778 119.595 120.400 -0.045 0.000 2.178 89 D HA -0.115 4.525 4.640 -0.001 0.000 0.202 89 D C 1.751 177.958 176.300 -0.156 0.000 0.974 89 D CA 0.909 54.807 54.000 -0.171 0.000 0.841 89 D CB -0.083 40.663 40.800 -0.090 0.000 0.953 89 D HN 0.250 nan 8.370 nan 0.000 0.478 90 L N 0.457 121.664 121.223 -0.027 0.000 2.046 90 L HA -0.005 4.335 4.340 -0.001 0.000 0.208 90 L C 2.089 179.009 176.870 0.083 0.000 1.077 90 L CA 2.010 56.886 54.840 0.060 0.000 0.747 90 L CB -0.948 41.195 42.059 0.141 0.000 0.896 90 L HN 0.051 nan 8.230 nan 0.000 0.432 91 A N -0.907 121.906 122.820 -0.010 0.000 1.972 91 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 91 A C 2.423 179.797 177.584 -0.349 0.000 1.169 91 A CA 1.813 53.677 52.037 -0.289 0.000 0.635 91 A CB -1.099 17.684 19.000 -0.362 0.000 0.810 91 A HN 0.681 nan 8.150 nan 0.000 0.446 92 S N -0.592 114.776 115.700 -0.553 0.000 2.507 92 S HA -0.176 4.293 4.470 -0.001 0.000 0.235 92 S C 1.661 176.029 174.600 -0.386 0.000 0.988 92 S CA 1.201 58.939 58.200 -0.770 0.000 0.944 92 S CB -0.432 62.044 63.200 -1.207 0.000 0.762 92 S HN 0.706 nan 8.310 nan 0.000 0.526 93 Q N -0.759 118.850 119.800 -0.318 0.000 2.311 93 Q HA 0.051 4.390 4.340 -0.001 0.000 0.203 93 Q C 0.872 176.528 176.000 -0.573 0.000 0.954 93 Q CA 1.041 56.577 55.803 -0.446 0.000 0.885 93 Q CB -0.105 28.280 28.738 -0.588 0.000 0.963 93 Q HN 0.817 nan 8.270 nan 0.000 0.471 94 Y N -1.030 119.190 120.300 -0.133 0.000 2.498 94 Y HA 0.110 4.659 4.550 -0.001 0.000 0.259 94 Y C 0.850 176.664 175.900 -0.145 0.000 1.086 94 Y CA -0.482 57.569 58.100 -0.083 0.000 1.287 94 Y CB 0.847 39.334 38.460 0.044 0.000 1.146 94 Y HN -0.126 nan 8.280 nan 0.000 0.523 95 V N -4.750 115.072 119.914 -0.154 0.000 3.046 95 V HA 0.476 4.596 4.120 -0.001 0.000 0.316 95 V C -0.307 175.632 176.094 -0.258 0.000 1.104 95 V CA -1.834 60.241 62.300 -0.375 0.000 1.006 95 V CB 1.218 32.516 31.823 -0.875 0.000 1.058 95 V HN 0.217 nan 8.190 nan 0.000 0.440 96 F N 0.115 120.117 119.950 0.086 0.000 2.943 96 F HA -0.140 4.386 4.527 -0.001 0.000 0.258 96 F C 1.254 177.081 175.800 0.044 0.000 0.995 96 F CA 0.686 58.724 58.000 0.063 0.000 0.896 96 F CB -1.725 37.309 39.000 0.058 0.000 0.821 96 F HN 0.631 nan 8.300 nan 0.000 0.828 97 R N 0.201 120.779 120.500 0.130 0.000 2.148 97 R HA -0.008 4.332 4.340 -0.001 0.000 0.223 97 R C 1.904 178.238 176.300 0.058 0.000 1.088 97 R CA 1.215 57.350 56.100 0.058 0.000 0.985 97 R CB -0.676 29.631 30.300 0.011 0.000 0.880 97 R HN 0.552 nan 8.270 nan 0.000 0.451 98 S N -0.285 115.463 115.700 0.080 0.000 2.660 98 S HA 0.356 4.826 4.470 -0.001 0.000 0.227 98 S C 0.743 175.368 174.600 0.043 0.000 0.948 98 S CA -0.267 57.965 58.200 0.053 0.000 0.948 98 S CB 0.065 63.298 63.200 0.054 0.000 0.779 98 S HN 0.213 nan 8.310 nan 0.000 0.487 99 A N 1.910 124.763 122.820 0.054 0.000 2.425 99 A HA 0.462 4.781 4.320 -0.001 0.000 0.249 99 A C 1.282 178.852 177.584 -0.023 0.000 1.084 99 A CA -0.530 51.510 52.037 0.004 0.000 0.781 99 A CB 0.199 19.198 19.000 -0.001 0.000 1.019 99 A HN 0.547 nan 8.150 nan 0.000 0.490 100 R N 0.615 121.087 120.500 -0.046 0.000 2.193 100 R HA 0.053 4.393 4.340 -0.001 0.000 0.213 100 R C 0.748 177.006 176.300 -0.070 0.000 1.055 100 R CA 1.062 57.134 56.100 -0.048 0.000 0.995 100 R CB 0.089 30.364 30.300 -0.041 0.000 0.893 100 R HN 0.746 nan 8.270 nan 0.000 0.459 101 R N 0.293 120.728 120.500 -0.108 0.000 2.626 101 R HA 0.226 4.566 4.340 -0.001 0.000 0.274 101 R C -1.894 174.285 176.300 -0.201 0.000 1.031 101 R CA -0.772 55.242 56.100 -0.143 0.000 0.898 101 R CB 1.483 31.688 30.300 -0.159 0.000 1.222 101 R HN -0.060 nan 8.270 nan 0.000 0.455 102 K N 5.415 125.708 120.400 -0.178 0.000 2.413 102 K HA 0.429 4.748 4.320 -0.001 0.000 0.257 102 K C -1.235 175.227 176.600 -0.231 0.000 0.946 102 K CA -0.551 55.629 56.287 -0.178 0.000 0.823 102 K CB 1.182 33.657 32.500 -0.041 0.000 1.109 102 K HN 0.513 nan 8.250 nan 0.000 0.427 103 I N 3.053 123.396 120.570 -0.379 0.000 2.441 103 I HA 0.212 4.382 4.170 -0.001 0.000 0.295 103 I C -0.337 175.667 176.117 -0.188 0.000 0.994 103 I CA -0.801 60.286 61.300 -0.356 0.000 1.144 103 I CB 2.339 39.977 38.000 -0.604 0.000 1.314 103 I HN 0.586 nan 8.210 nan 0.000 0.445 104 T N 6.971 121.464 114.554 -0.102 0.000 2.749 104 T HA 0.472 4.822 4.350 -0.001 0.000 0.287 104 T C 0.095 174.766 174.700 -0.048 0.000 0.970 104 T CA -0.488 61.601 62.100 -0.018 0.000 0.980 104 T CB 0.557 69.426 68.868 0.001 0.000 0.924 104 T HN 0.252 nan 8.240 nan 0.000 0.456 105 L N 5.557 126.747 121.223 -0.055 0.000 2.467 105 L HA 0.253 4.592 4.340 -0.001 0.000 0.270 105 L C -1.446 175.257 176.870 -0.277 0.000 1.205 105 L CA -1.637 53.089 54.840 -0.190 0.000 0.828 105 L CB 0.210 42.092 42.059 -0.296 0.000 1.101 105 L HN 0.407 nan 8.230 nan 0.000 0.479 106 P HA 0.179 nan 4.420 nan 0.000 0.214 106 P C -1.574 175.609 177.300 -0.196 0.000 1.826 106 P CA 0.034 63.020 63.100 -0.190 0.000 0.977 106 P CB -0.349 31.332 31.700 -0.032 0.000 1.930 107 Y N -2.985 117.447 120.300 0.220 0.000 2.851 107 Y HA 0.472 5.023 4.550 0.002 0.000 0.359 107 Y C -0.328 175.719 175.900 0.245 0.000 1.231 107 Y CA -1.713 56.508 58.100 0.201 0.000 1.106 107 Y CB -0.280 38.291 38.460 0.186 0.000 1.409 107 Y HN -0.006 nan 8.280 nan 0.000 0.454 108 S N -0.677 115.236 115.700 0.354 0.000 2.707 108 S HA 0.670 5.140 4.470 -0.001 0.000 0.276 108 S C 0.720 175.251 174.600 -0.115 0.000 1.179 108 S CA -0.234 58.071 58.200 0.175 0.000 0.992 108 S CB 1.245 64.495 63.200 0.083 0.000 1.030 108 S HN 1.555 nan 8.310 nan 0.000 0.554 109 G N 0.219 108.647 108.800 -0.620 0.000 3.371 109 G HA2 0.172 4.132 3.960 -0.001 0.000 0.248 109 G HA3 0.172 4.132 3.960 -0.001 0.000 0.248 109 G C 0.104 174.693 174.900 -0.518 0.000 1.161 109 G CA -0.594 43.738 45.100 -1.280 0.000 0.796 109 G HN 0.868 nan 8.290 nan 0.000 0.539 110 N N -1.356 117.206 118.700 -0.230 0.000 2.513 110 N HA 0.195 4.935 4.740 -0.001 0.000 0.274 110 N C 0.703 176.166 175.510 -0.078 0.000 1.189 110 N CA -0.769 52.201 53.050 -0.133 0.000 0.975 110 N CB 0.875 39.359 38.487 -0.006 0.000 1.157 110 N HN -0.032 nan 8.380 nan 0.000 0.465 111 Y N -0.346 119.939 120.300 -0.026 0.000 2.114 111 Y HA -0.225 4.324 4.550 -0.001 0.000 0.282 111 Y C 2.267 178.149 175.900 -0.028 0.000 1.165 111 Y CA 1.619 59.700 58.100 -0.032 0.000 1.148 111 Y CB -0.547 37.905 38.460 -0.013 0.000 0.972 111 Y HN 0.753 nan 8.280 nan 0.000 0.504 112 E N 0.020 120.313 120.200 0.155 0.000 2.049 112 E HA -0.264 4.085 4.350 -0.001 0.000 0.198 112 E C 2.345 178.976 176.600 0.051 0.000 1.007 112 E CA 1.405 57.857 56.400 0.086 0.000 0.809 112 E CB 0.038 29.782 29.700 0.074 0.000 0.749 112 E HN 0.273 nan 8.360 nan 0.000 0.450 113 R N 0.091 120.616 120.500 0.041 0.000 2.115 113 R HA -0.035 4.305 4.340 -0.001 0.000 0.226 113 R C 2.535 178.803 176.300 -0.052 0.000 1.100 113 R CA 0.495 56.612 56.100 0.028 0.000 0.980 113 R CB -0.568 29.773 30.300 0.069 0.000 0.875 113 R HN 0.322 nan 8.270 nan 0.000 0.445 114 L N 0.522 121.698 121.223 -0.078 0.000 2.093 114 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 114 L C 2.456 179.261 176.870 -0.109 0.000 1.085 114 L CA 1.229 55.964 54.840 -0.175 0.000 0.755 114 L CB -0.298 41.722 42.059 -0.065 0.000 0.904 114 L HN 0.191 nan 8.230 nan 0.000 0.435 115 Q N -0.183 119.602 119.800 -0.025 0.000 2.119 115 Q HA -0.151 4.189 4.340 -0.001 0.000 0.201 115 Q C 2.308 178.292 176.000 -0.028 0.000 0.972 115 Q CA 1.247 57.038 55.803 -0.021 0.000 0.847 115 Q CB 0.038 28.773 28.738 -0.004 0.000 0.903 115 Q HN 0.530 nan 8.270 nan 0.000 0.433 116 I N 0.346 120.905 120.570 -0.019 0.000 2.202 116 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 116 I C 2.356 178.466 176.117 -0.011 0.000 1.091 116 I CA 0.943 62.242 61.300 -0.003 0.000 1.368 116 I CB -0.359 37.653 38.000 0.021 0.000 1.058 116 I HN 0.161 nan 8.210 nan 0.000 0.410 117 A N 0.638 123.428 122.820 -0.051 0.000 1.933 117 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 117 A C 2.465 180.019 177.584 -0.049 0.000 1.175 117 A CA 1.756 53.762 52.037 -0.051 0.000 0.628 117 A CB -0.652 18.206 19.000 -0.237 0.000 0.814 117 A HN 0.441 nan 8.150 nan 0.000 0.444 118 A N -1.971 120.803 122.820 -0.076 0.000 2.016 118 A HA 0.365 4.684 4.320 -0.001 0.000 0.217 118 A C 2.031 179.601 177.584 -0.024 0.000 1.162 118 A CA 1.471 53.479 52.037 -0.048 0.000 0.662 118 A CB -0.852 18.116 19.000 -0.053 0.000 0.812 118 A HN 1.897 nan 8.150 nan 0.000 0.450 119 G N -1.339 107.450 108.800 -0.019 0.000 2.143 119 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.249 119 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.249 119 G C 0.019 174.911 174.900 -0.014 0.000 0.981 119 G CA 0.612 45.706 45.100 -0.010 0.000 0.665 119 G HN 0.700 nan 8.290 nan 0.000 0.528 120 K N 0.139 120.527 120.400 -0.021 0.000 2.542 120 K HA 0.516 4.836 4.320 -0.001 0.000 0.259 120 K C -2.967 173.615 176.600 -0.031 0.000 0.932 120 K CA -1.839 54.434 56.287 -0.024 0.000 0.820 120 K CB 3.270 35.755 32.500 -0.026 0.000 1.345 120 K HN 0.028 nan 8.250 nan 0.000 0.432 121 P HA 0.126 nan 4.420 nan 0.000 0.278 121 P C -0.273 176.987 177.300 -0.066 0.000 1.258 121 P CA -0.580 62.490 63.100 -0.049 0.000 0.811 121 P CB 0.753 32.426 31.700 -0.045 0.000 1.063 122 R N 0.447 120.886 120.500 -0.102 0.000 2.316 122 R HA -0.044 4.296 4.340 -0.001 0.000 0.202 122 R C 0.775 177.017 176.300 -0.096 0.000 1.029 122 R CA 0.965 56.998 56.100 -0.112 0.000 1.018 122 R CB -0.571 29.618 30.300 -0.184 0.000 0.888 122 R HN 0.282 nan 8.270 nan 0.000 0.471 123 E N 1.621 121.770 120.200 -0.085 0.000 2.204 123 E HA -0.073 4.277 4.350 -0.001 0.000 0.195 123 E C 1.006 177.576 176.600 -0.050 0.000 0.990 123 E CA 1.180 57.541 56.400 -0.066 0.000 0.821 123 E CB 0.133 29.800 29.700 -0.054 0.000 0.750 123 E HN 0.343 nan 8.360 nan 0.000 0.477 124 K N -0.223 120.148 120.400 -0.047 0.000 2.372 124 K HA 0.251 4.571 4.320 -0.001 0.000 0.200 124 K C -0.370 176.208 176.600 -0.037 0.000 1.022 124 K CA -0.049 56.216 56.287 -0.037 0.000 1.125 124 K CB 0.639 33.120 32.500 -0.031 0.000 0.855 124 K HN 0.064 nan 8.250 nan 0.000 0.524 125 I N 2.543 123.087 120.570 -0.043 0.000 2.355 125 I HA 0.244 4.414 4.170 -0.001 0.000 0.288 125 I C -2.494 173.599 176.117 -0.040 0.000 0.999 125 I CA -2.726 58.551 61.300 -0.039 0.000 1.163 125 I CB 1.437 39.414 38.000 -0.039 0.000 1.316 125 I HN -0.240 nan 8.210 nan 0.000 0.454 126 P HA 0.230 nan 4.420 nan 0.000 0.271 126 P C -0.710 176.566 177.300 -0.041 0.000 1.216 126 P CA 0.032 63.109 63.100 -0.038 0.000 0.771 126 P CB 0.501 32.181 31.700 -0.034 0.000 0.864 127 I N -0.584 119.957 120.570 -0.048 0.000 3.002 127 I HA 0.982 5.151 4.170 -0.001 0.000 0.310 127 I C 0.180 176.253 176.117 -0.073 0.000 1.087 127 I CA -0.928 60.340 61.300 -0.052 0.000 1.017 127 I CB 2.406 40.377 38.000 -0.048 0.000 1.226 127 I HN 0.556 nan 8.210 nan 0.000 0.443 128 G N 2.226 110.972 108.800 -0.089 0.000 2.343 128 G HA2 0.147 4.106 3.960 -0.001 0.000 0.289 128 G HA3 0.147 4.106 3.960 -0.001 0.000 0.289 128 G C -0.317 174.500 174.900 -0.138 0.000 1.295 128 G CA -0.739 44.281 45.100 -0.133 0.000 0.869 128 G HN 0.650 nan 8.290 nan 0.000 0.522 129 L N 0.275 121.393 121.223 -0.174 0.000 2.109 129 L HA 0.056 4.396 4.340 -0.001 0.000 0.207 129 L C -0.386 176.451 176.870 -0.055 0.000 1.086 129 L CA 1.259 56.030 54.840 -0.115 0.000 0.760 129 L CB -0.853 41.124 42.059 -0.138 0.000 0.910 129 L HN 0.330 nan 8.230 nan 0.000 0.437 130 P HA -0.133 nan 4.420 nan 0.000 0.217 130 P C 1.465 178.743 177.300 -0.037 0.000 1.150 130 P CA 1.532 64.606 63.100 -0.043 0.000 0.832 130 P CB 0.064 31.740 31.700 -0.039 0.000 0.787 131 A N -0.789 122.006 122.820 -0.041 0.000 1.969 131 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 131 A C 2.051 179.621 177.584 -0.024 0.000 1.169 131 A CA 1.140 53.157 52.037 -0.034 0.000 0.635 131 A CB -1.520 17.457 19.000 -0.038 0.000 0.810 131 A HN 0.146 nan 8.150 nan 0.000 0.445 132 L N 0.275 121.490 121.223 -0.013 0.000 2.093 132 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 132 L C 1.840 178.713 176.870 0.005 0.000 1.085 132 L CA 2.641 57.489 54.840 0.013 0.000 0.755 132 L CB -0.668 41.430 42.059 0.065 0.000 0.904 132 L HN 0.476 nan 8.230 nan 0.000 0.435 133 D N -1.724 118.678 120.400 0.004 0.000 2.117 133 D HA -0.245 4.394 4.640 -0.001 0.000 0.197 133 D C 2.148 178.442 176.300 -0.011 0.000 0.987 133 D CA 1.635 55.637 54.000 0.004 0.000 0.829 133 D CB -0.035 40.772 40.800 0.011 0.000 0.961 133 D HN 0.402 nan 8.370 nan 0.000 0.460 134 T N -1.448 113.094 114.554 -0.020 0.000 2.821 134 T HA -0.055 4.295 4.350 -0.001 0.000 0.267 134 T C 1.908 176.585 174.700 -0.038 0.000 1.046 134 T CA 1.713 63.798 62.100 -0.025 0.000 1.139 134 T CB -0.521 68.332 68.868 -0.026 0.000 0.871 134 T HN 0.189 nan 8.240 nan 0.000 0.454 135 A N 1.024 123.817 122.820 -0.045 0.000 1.902 135 A HA 0.070 4.390 4.320 -0.001 0.000 0.217 135 A C 2.313 179.831 177.584 -0.110 0.000 1.181 135 A CA 1.573 53.567 52.037 -0.071 0.000 0.623 135 A CB -0.794 18.170 19.000 -0.060 0.000 0.818 135 A HN 0.637 nan 8.150 nan 0.000 0.443 136 I N -0.130 120.384 120.570 -0.093 0.000 2.226 136 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 136 I C 2.678 178.717 176.117 -0.131 0.000 1.100 136 I CA 1.507 62.732 61.300 -0.125 0.000 1.374 136 I CB -0.268 37.681 38.000 -0.085 0.000 1.057 136 I HN 0.227 nan 8.210 nan 0.000 0.413 137 S N -0.029 115.622 115.700 -0.082 0.000 2.368 137 S HA -0.173 4.297 4.470 -0.001 0.000 0.225 137 S C 2.066 176.618 174.600 -0.079 0.000 1.030 137 S CA 1.898 60.058 58.200 -0.067 0.000 0.999 137 S CB -0.399 62.797 63.200 -0.006 0.000 0.844 137 S HN 0.452 nan 8.310 nan 0.000 0.459 138 T N 2.763 117.278 114.554 -0.066 0.000 2.788 138 T HA 0.041 4.391 4.350 -0.001 0.000 0.268 138 T C 1.633 176.266 174.700 -0.112 0.000 1.044 138 T CA 0.914 62.981 62.100 -0.054 0.000 1.139 138 T CB -0.373 68.460 68.868 -0.059 0.000 0.867 138 T HN 0.272 nan 8.240 nan 0.000 0.454 139 L N 0.408 121.513 121.223 -0.196 0.000 2.376 139 L HA 0.078 4.418 4.340 -0.001 0.000 0.219 139 L C 2.163 178.891 176.870 -0.237 0.000 1.133 139 L CA 0.580 55.249 54.840 -0.284 0.000 0.816 139 L CB -0.477 41.268 42.059 -0.523 0.000 0.933 139 L HN 0.264 nan 8.230 nan 0.000 0.449 140 L N -1.078 119.977 121.223 -0.281 0.000 2.291 140 L HA -0.085 4.255 4.340 -0.001 0.000 0.214 140 L C 0.398 177.001 176.870 -0.445 0.000 1.120 140 L CA 0.545 55.156 54.840 -0.382 0.000 0.799 140 L CB -0.237 41.496 42.059 -0.544 0.000 0.925 140 L HN 0.319 nan 8.230 nan 0.000 0.446 141 H N -1.527 117.544 119.070 0.001 0.000 2.792 141 H HA 0.148 4.703 4.556 -0.002 0.000 0.298 141 H C -1.013 174.343 175.328 0.047 0.000 1.042 141 H CA -1.178 54.894 56.048 0.041 0.000 1.300 141 H CB 0.453 30.225 29.762 0.016 0.000 1.431 141 H HN -0.079 nan 8.280 nan 0.000 0.496 142 Y N 3.499 123.851 120.300 0.085 0.000 2.802 142 Y HA 0.038 4.590 4.550 0.003 0.000 0.333 142 Y C -0.075 175.868 175.900 0.072 0.000 1.244 142 Y CA 0.664 58.796 58.100 0.053 0.000 1.558 142 Y CB 0.199 38.768 38.460 0.183 0.000 1.233 142 Y HN 0.549 nan 8.280 nan 0.000 0.547 143 D N 3.626 123.574 120.400 -0.753 0.000 2.738 143 D HA 0.072 4.711 4.640 -0.001 0.000 0.218 143 D C 0.369 176.325 176.300 -0.573 0.000 1.345 143 D CA 0.267 53.907 54.000 -0.598 0.000 0.943 143 D CB 1.251 41.919 40.800 -0.220 0.000 1.514 143 D HN 0.531 nan 8.370 nan 0.000 0.585 144 S N 1.863 117.214 115.700 -0.581 0.000 2.383 144 S HA -0.127 4.342 4.470 -0.001 0.000 0.227 144 S C 1.571 176.257 174.600 0.144 0.000 1.026 144 S CA 1.564 59.736 58.200 -0.046 0.000 0.981 144 S CB -0.161 63.101 63.200 0.103 0.000 0.818 144 S HN 0.438 nan 8.310 nan 0.000 0.472 145 T N 2.338 116.914 114.554 0.036 0.000 2.812 145 T HA 0.214 4.564 4.350 -0.001 0.000 0.264 145 T C 2.191 176.900 174.700 0.014 0.000 1.042 145 T CA 1.276 63.405 62.100 0.047 0.000 1.140 145 T CB -0.697 68.181 68.868 0.016 0.000 0.870 145 T HN 0.618 nan 8.240 nan 0.000 0.445 146 A N 1.163 123.972 122.820 -0.020 0.000 1.968 146 A HA 0.334 4.653 4.320 -0.001 0.000 0.217 146 A C 2.552 180.127 177.584 -0.015 0.000 1.169 146 A CA 1.477 53.498 52.037 -0.025 0.000 0.638 146 A CB -0.828 18.148 19.000 -0.040 0.000 0.812 146 A HN 0.474 nan 8.150 nan 0.000 0.446 147 A N 0.022 122.847 122.820 0.008 0.000 1.969 147 A HA 0.201 4.521 4.320 -0.001 0.000 0.218 147 A C 2.446 180.082 177.584 0.086 0.000 1.169 147 A CA 1.795 53.857 52.037 0.041 0.000 0.635 147 A CB -0.869 18.201 19.000 0.116 0.000 0.810 147 A HN 0.962 nan 8.150 nan 0.000 0.445 148 A N -0.359 122.513 122.820 0.086 0.000 1.908 148 A HA 0.079 4.399 4.320 -0.001 0.000 0.218 148 A C 2.389 179.958 177.584 -0.026 0.000 1.181 148 A CA 1.987 53.991 52.037 -0.055 0.000 0.627 148 A CB -1.333 17.520 19.000 -0.244 0.000 0.818 148 A HN 0.714 nan 8.150 nan 0.000 0.445 149 G N -0.904 107.884 108.800 -0.021 0.000 2.403 149 G HA2 0.093 4.053 3.960 -0.001 0.000 0.216 149 G HA3 0.093 4.053 3.960 -0.001 0.000 0.216 149 G C 1.679 176.572 174.900 -0.012 0.000 1.154 149 G CA 1.244 46.334 45.100 -0.018 0.000 0.784 149 G HN 0.780 nan 8.290 nan 0.000 0.538 150 A N 0.490 123.298 122.820 -0.021 0.000 1.930 150 A HA 0.186 4.506 4.320 -0.001 0.000 0.217 150 A C 2.367 179.933 177.584 -0.030 0.000 1.175 150 A CA 0.931 52.943 52.037 -0.043 0.000 0.627 150 A CB -0.313 18.636 19.000 -0.085 0.000 0.815 150 A HN 0.341 nan 8.150 nan 0.000 0.443 151 L N -0.676 120.551 121.223 0.007 0.000 2.141 151 L HA -0.101 4.239 4.340 -0.001 0.000 0.209 151 L C 2.418 179.346 176.870 0.096 0.000 1.094 151 L CA 0.623 55.504 54.840 0.068 0.000 0.763 151 L CB -0.383 41.801 42.059 0.209 0.000 0.908 151 L HN 0.362 nan 8.230 nan 0.000 0.437 152 L N -1.128 120.144 121.223 0.082 0.000 2.083 152 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 152 L C 2.425 179.342 176.870 0.080 0.000 1.083 152 L CA 0.790 55.695 54.840 0.109 0.000 0.752 152 L CB -0.341 41.757 42.059 0.065 0.000 0.899 152 L HN 0.076 nan 8.230 nan 0.000 0.433 153 V N -0.366 119.570 119.914 0.036 0.000 2.323 153 V HA -0.260 3.859 4.120 -0.001 0.000 0.244 153 V C 2.305 178.422 176.094 0.037 0.000 1.041 153 V CA 1.419 63.732 62.300 0.021 0.000 1.025 153 V CB -0.321 31.500 31.823 -0.003 0.000 0.656 153 V HN 0.310 nan 8.190 nan 0.000 0.451 154 L N 0.127 121.369 121.223 0.031 0.000 2.042 154 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 154 L C 2.184 179.097 176.870 0.071 0.000 1.076 154 L CA 1.999 56.865 54.840 0.042 0.000 0.749 154 L CB -0.491 41.567 42.059 -0.001 0.000 0.893 154 L HN 0.226 nan 8.230 nan 0.000 0.432 155 I N -0.939 119.676 120.570 0.074 0.000 2.226 155 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 155 I C 2.486 178.640 176.117 0.061 0.000 1.100 155 I CA 1.501 62.835 61.300 0.057 0.000 1.374 155 I CB -0.364 37.663 38.000 0.046 0.000 1.057 155 I HN 0.427 nan 8.210 nan 0.000 0.413 156 Q N -0.025 119.832 119.800 0.094 0.000 2.172 156 Q HA -0.147 4.193 4.340 -0.001 0.000 0.200 156 Q C 2.258 178.300 176.000 0.070 0.000 0.964 156 Q CA 2.017 57.869 55.803 0.082 0.000 0.855 156 Q CB -0.136 28.638 28.738 0.061 0.000 0.918 156 Q HN 0.640 nan 8.270 nan 0.000 0.444 157 T N -2.173 112.431 114.554 0.084 0.000 2.904 157 T HA -0.091 4.258 4.350 -0.001 0.000 0.267 157 T C 1.993 176.816 174.700 0.205 0.000 1.059 157 T CA 1.520 63.699 62.100 0.131 0.000 1.137 157 T CB -0.243 68.686 68.868 0.103 0.000 0.879 157 T HN 0.385 nan 8.240 nan 0.000 0.467 158 T N -0.899 113.741 114.554 0.142 0.000 3.114 158 T HA 0.562 4.911 4.350 -0.001 0.000 0.240 158 T C 2.359 177.034 174.700 -0.042 0.000 0.983 158 T CA 0.446 62.609 62.100 0.104 0.000 1.151 158 T CB -0.681 68.296 68.868 0.181 0.000 0.974 158 T HN 0.357 nan 8.240 nan 0.000 0.442 159 A N 2.004 124.796 122.820 -0.047 0.000 1.872 159 A HA 0.014 4.334 4.320 -0.001 0.000 0.214 159 A C 2.389 179.864 177.584 -0.182 0.000 1.187 159 A CA 1.247 53.200 52.037 -0.140 0.000 0.614 159 A CB -0.546 18.351 19.000 -0.172 0.000 0.826 159 A HN 0.448 nan 8.150 nan 0.000 0.442 160 E N 0.102 120.248 120.200 -0.091 0.000 2.106 160 E HA -0.074 4.275 4.350 -0.001 0.000 0.192 160 E C 2.237 178.854 176.600 0.029 0.000 0.984 160 E CA 1.142 57.527 56.400 -0.024 0.000 0.806 160 E CB -0.554 29.188 29.700 0.070 0.000 0.750 160 E HN 0.563 nan 8.360 nan 0.000 0.458 161 A N 1.362 124.190 122.820 0.014 0.000 2.015 161 A HA 0.008 4.328 4.320 -0.001 0.000 0.219 161 A C 2.356 179.894 177.584 -0.076 0.000 1.163 161 A CA 1.596 53.646 52.037 0.022 0.000 0.646 161 A CB -0.317 18.727 19.000 0.072 0.000 0.806 161 A HN 0.245 nan 8.150 nan 0.000 0.448 162 A N -0.077 122.647 122.820 -0.160 0.000 1.929 162 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 162 A C 2.209 179.654 177.584 -0.231 0.000 1.176 162 A CA 1.246 53.152 52.037 -0.218 0.000 0.628 162 A CB -0.339 18.512 19.000 -0.248 0.000 0.816 162 A HN 0.530 nan 8.150 nan 0.000 0.444 163 R N -2.060 118.248 120.500 -0.320 0.000 2.115 163 R HA 0.083 4.423 4.340 -0.001 0.000 0.226 163 R C -0.698 175.208 176.300 -0.658 0.000 1.100 163 R CA 0.654 56.407 56.100 -0.579 0.000 0.980 163 R CB -0.052 29.636 30.300 -1.021 0.000 0.875 163 R HN 0.470 nan 8.270 nan 0.000 0.445 164 F N -0.423 119.490 119.950 -0.062 0.000 2.539 164 F HA 0.285 4.812 4.527 -0.000 0.000 0.318 164 F C 0.923 176.746 175.800 0.038 0.000 1.135 164 F CA -1.076 56.941 58.000 0.028 0.000 0.915 164 F CB 1.864 40.910 39.000 0.076 0.000 1.176 164 F HN -0.353 nan 8.300 nan 0.000 0.440 165 K N 1.951 122.481 120.400 0.218 0.000 2.103 165 K HA -0.242 4.078 4.320 -0.001 0.000 0.207 165 K C 1.835 178.539 176.600 0.174 0.000 1.048 165 K CA 1.739 58.110 56.287 0.141 0.000 0.930 165 K CB -0.219 32.350 32.500 0.115 0.000 0.716 165 K HN 0.743 nan 8.250 nan 0.000 0.444 166 Y N 1.061 121.432 120.300 0.118 0.000 2.165 166 Y HA -0.197 4.352 4.550 -0.002 0.000 0.286 166 Y C 1.626 177.559 175.900 0.055 0.000 1.155 166 Y CA 1.793 59.934 58.100 0.068 0.000 1.164 166 Y CB -0.067 38.417 38.460 0.039 0.000 0.978 166 Y HN 0.022 nan 8.280 nan 0.000 0.513 167 I N 0.314 120.965 120.570 0.135 0.000 2.315 167 I HA -0.255 3.915 4.170 -0.001 0.000 0.248 167 I C 2.507 178.624 176.117 -0.001 0.000 1.117 167 I CA 1.739 63.048 61.300 0.015 0.000 1.404 167 I CB -0.514 37.560 38.000 0.124 0.000 1.071 167 I HN 0.357 nan 8.210 nan 0.000 0.419 168 E N 1.203 121.437 120.200 0.057 0.000 2.077 168 E HA -0.292 4.057 4.350 -0.001 0.000 0.193 168 E C 2.138 178.785 176.600 0.078 0.000 0.989 168 E CA 1.435 57.894 56.400 0.099 0.000 0.800 168 E CB -0.002 29.715 29.700 0.029 0.000 0.746 168 E HN 0.547 nan 8.360 nan 0.000 0.452 169 Q N -0.384 119.403 119.800 -0.022 0.000 2.119 169 Q HA -0.145 4.194 4.340 -0.001 0.000 0.201 169 Q C 2.359 178.274 176.000 -0.142 0.000 0.972 169 Q CA 1.101 56.865 55.803 -0.065 0.000 0.847 169 Q CB 0.063 28.752 28.738 -0.081 0.000 0.903 169 Q HN 0.274 nan 8.270 nan 0.000 0.433 170 Q N 0.127 119.772 119.800 -0.258 0.000 2.124 170 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 170 Q C 2.033 177.935 176.000 -0.164 0.000 0.977 170 Q CA 1.015 56.657 55.803 -0.267 0.000 0.850 170 Q CB -0.001 28.531 28.738 -0.343 0.000 0.901 170 Q HN 0.414 nan 8.270 nan 0.000 0.429 171 I N 0.610 121.104 120.570 -0.126 0.000 2.439 171 I HA -0.185 3.985 4.170 -0.001 0.000 0.251 171 I C 2.150 178.114 176.117 -0.254 0.000 1.139 171 I CA 1.038 62.221 61.300 -0.195 0.000 1.438 171 I CB -1.002 36.862 38.000 -0.226 0.000 1.085 171 I HN 0.259 nan 8.210 nan 0.000 0.427 172 Q N 0.516 120.241 119.800 -0.125 0.000 2.167 172 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 172 Q C 1.979 177.909 176.000 -0.117 0.000 0.970 172 Q CA 1.151 56.900 55.803 -0.091 0.000 0.855 172 Q CB -0.043 28.717 28.738 0.036 0.000 0.911 172 Q HN 0.536 nan 8.270 nan 0.000 0.438 173 E N 0.489 120.626 120.200 -0.104 0.000 2.204 173 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 173 E C 0.731 177.272 176.600 -0.098 0.000 0.989 173 E CA 0.545 56.896 56.400 -0.082 0.000 0.824 173 E CB 0.227 29.879 29.700 -0.080 0.000 0.756 173 E HN 0.166 nan 8.360 nan 0.000 0.477 174 R N -0.184 120.230 120.500 -0.142 0.000 2.893 174 R HA 0.259 4.598 4.340 -0.001 0.000 0.317 174 R C 1.154 177.323 176.300 -0.219 0.000 1.239 174 R CA 0.004 56.018 56.100 -0.142 0.000 1.128 174 R CB 0.635 30.856 30.300 -0.131 0.000 1.377 174 R HN 0.019 nan 8.270 nan 0.000 0.583 175 A N 0.088 122.715 122.820 -0.322 0.000 2.015 175 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 175 A C 0.756 177.928 177.584 -0.687 0.000 1.163 175 A CA 1.143 52.838 52.037 -0.570 0.000 0.646 175 A CB -0.083 18.445 19.000 -0.786 0.000 0.806 175 A HN 0.417 nan 8.150 nan 0.000 0.448 176 Y N -1.961 118.318 120.300 -0.036 0.000 2.626 176 Y HA 0.426 4.975 4.550 -0.001 0.000 0.248 176 Y C 0.508 176.383 175.900 -0.042 0.000 1.147 176 Y CA -0.386 57.693 58.100 -0.035 0.000 1.219 176 Y CB 0.518 38.963 38.460 -0.025 0.000 1.279 176 Y HN 0.232 nan 8.280 nan 0.000 0.541 177 R N 0.862 121.382 120.500 0.034 0.000 2.515 177 R HA 0.249 4.589 4.340 -0.001 0.000 0.278 177 R C -1.840 174.442 176.300 -0.031 0.000 1.107 177 R CA -0.488 55.617 56.100 0.010 0.000 0.945 177 R CB 1.149 31.463 30.300 0.023 0.000 1.219 177 R HN -0.055 nan 8.270 nan 0.000 0.434 178 D N 2.442 122.822 120.400 -0.034 0.000 2.339 178 D HA 0.216 4.856 4.640 -0.001 0.000 0.245 178 D C -0.513 175.763 176.300 -0.040 0.000 1.115 178 D CA 0.322 54.294 54.000 -0.046 0.000 0.917 178 D CB 1.484 42.259 40.800 -0.042 0.000 1.192 178 D HN 0.468 nan 8.370 nan 0.000 0.428 179 E N 0.193 120.365 120.200 -0.046 0.000 2.363 179 E HA 0.269 4.618 4.350 -0.001 0.000 0.281 179 E C -0.782 175.792 176.600 -0.043 0.000 0.953 179 E CA -0.800 55.576 56.400 -0.040 0.000 0.778 179 E CB 1.953 31.629 29.700 -0.040 0.000 1.220 179 E HN 0.222 nan 8.360 nan 0.000 0.431 180 V N 1.338 121.230 119.914 -0.037 0.000 3.032 180 V HA 0.278 4.398 4.120 -0.001 0.000 0.307 180 V C -2.067 174.002 176.094 -0.040 0.000 1.097 180 V CA -1.009 61.268 62.300 -0.039 0.000 1.191 180 V CB -0.222 31.580 31.823 -0.035 0.000 0.964 180 V HN 0.576 nan 8.190 nan 0.000 0.494 181 P HA 0.212 nan 4.420 nan 0.000 0.275 181 P C -0.024 177.262 177.300 -0.023 0.000 1.228 181 P CA -0.091 62.985 63.100 -0.039 0.000 0.786 181 P CB 1.026 32.695 31.700 -0.052 0.000 0.927 182 S N 1.326 117.029 115.700 0.004 0.000 2.596 182 S HA 0.083 4.552 4.470 -0.001 0.000 0.260 182 S C 1.513 176.119 174.600 0.011 0.000 1.336 182 S CA -0.330 57.884 58.200 0.024 0.000 0.993 182 S CB -0.167 63.082 63.200 0.082 0.000 0.923 182 S HN 0.436 nan 8.310 nan 0.000 0.567 183 S N 0.871 116.570 115.700 -0.001 0.000 2.402 183 S HA -0.030 4.440 4.470 -0.001 0.000 0.229 183 S C 2.210 176.787 174.600 -0.037 0.000 1.021 183 S CA 0.929 59.115 58.200 -0.024 0.000 0.974 183 S CB -0.959 62.225 63.200 -0.026 0.000 0.800 183 S HN 0.857 nan 8.310 nan 0.000 0.484 184 A N 1.083 123.885 122.820 -0.030 0.000 1.933 184 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 184 A C 2.290 179.822 177.584 -0.087 0.000 1.175 184 A CA 1.951 53.926 52.037 -0.104 0.000 0.628 184 A CB -1.195 17.689 19.000 -0.193 0.000 0.814 184 A HN 0.455 nan 8.150 nan 0.000 0.444 185 T N 0.210 114.798 114.554 0.056 0.000 2.708 185 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 185 T C 1.782 176.444 174.700 -0.063 0.000 1.037 185 T CA 1.563 63.700 62.100 0.060 0.000 1.146 185 T CB -0.358 68.556 68.868 0.076 0.000 0.865 185 T HN 0.434 nan 8.240 nan 0.000 0.435 186 I N 1.065 121.593 120.570 -0.070 0.000 2.252 186 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 186 I C 2.785 178.849 176.117 -0.089 0.000 1.102 186 I CA 1.084 62.324 61.300 -0.100 0.000 1.385 186 I CB -0.380 37.559 38.000 -0.101 0.000 1.064 186 I HN 0.276 nan 8.210 nan 0.000 0.414 187 S N 1.214 116.862 115.700 -0.087 0.000 2.370 187 S HA -0.195 4.275 4.470 -0.001 0.000 0.226 187 S C 2.100 176.638 174.600 -0.103 0.000 1.033 187 S CA 1.196 59.350 58.200 -0.076 0.000 1.011 187 S CB -0.304 62.847 63.200 -0.081 0.000 0.852 187 S HN 0.230 nan 8.310 nan 0.000 0.457 188 L N 2.026 123.120 121.223 -0.214 0.000 2.012 188 L HA -0.012 4.327 4.340 -0.001 0.000 0.210 188 L C 2.614 179.310 176.870 -0.290 0.000 1.073 188 L CA 2.047 56.625 54.840 -0.436 0.000 0.748 188 L CB -1.465 40.114 42.059 -0.801 0.000 0.891 188 L HN 0.475 nan 8.230 nan 0.000 0.431 189 E N -0.764 119.348 120.200 -0.147 0.000 2.097 189 E HA -0.241 4.109 4.350 -0.001 0.000 0.196 189 E C 1.742 178.472 176.600 0.217 0.000 1.000 189 E CA 1.319 57.775 56.400 0.092 0.000 0.804 189 E CB -0.204 29.541 29.700 0.074 0.000 0.740 189 E HN 0.514 nan 8.360 nan 0.000 0.454 190 N N 0.152 118.930 118.700 0.129 0.000 2.396 190 N HA -0.038 4.702 4.740 -0.001 0.000 0.180 190 N C 1.154 176.773 175.510 0.183 0.000 1.028 190 N CA 0.745 53.890 53.050 0.159 0.000 0.893 190 N CB 0.197 38.734 38.487 0.082 0.000 0.967 190 N HN -0.007 nan 8.380 nan 0.000 0.440 191 S N -0.776 115.037 115.700 0.187 0.000 2.540 191 S HA 0.037 4.506 4.470 -0.001 0.000 0.218 191 S C 1.171 175.964 174.600 0.323 0.000 0.977 191 S CA -0.684 57.635 58.200 0.199 0.000 0.918 191 S CB 0.077 63.357 63.200 0.133 0.000 0.806 191 S HN 0.423 nan 8.310 nan 0.000 0.496 192 W N 3.248 124.707 121.300 0.265 0.000 2.318 192 W HA -0.198 4.461 4.660 -0.001 0.000 0.313 192 W C 2.164 178.765 176.519 0.135 0.000 1.221 192 W CA 1.504 59.023 57.345 0.291 0.000 1.266 192 W CB -0.750 28.884 29.460 0.291 0.000 1.150 192 W HN 0.236 nan 8.180 nan 0.000 0.496 193 S N -0.196 115.544 115.700 0.067 0.000 2.356 193 S HA -0.106 4.364 4.470 -0.001 0.000 0.223 193 S C 2.024 176.541 174.600 -0.138 0.000 1.032 193 S CA 1.558 59.666 58.200 -0.153 0.000 1.005 193 S CB -1.180 62.011 63.200 -0.015 0.000 0.867 193 S HN 0.471 nan 8.310 nan 0.000 0.449 194 G N 1.441 110.220 108.800 -0.035 0.000 2.421 194 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.216 194 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.216 194 G C 1.390 176.218 174.900 -0.121 0.000 1.171 194 G CA 0.611 45.677 45.100 -0.057 0.000 0.775 194 G HN 0.408 nan 8.290 nan 0.000 0.543 195 L N 0.530 121.720 121.223 -0.056 0.000 2.017 195 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 195 L C 3.254 180.012 176.870 -0.187 0.000 1.073 195 L CA 1.278 56.075 54.840 -0.072 0.000 0.745 195 L CB -0.291 41.846 42.059 0.131 0.000 0.894 195 L HN 0.202 nan 8.230 nan 0.000 0.432 196 S N -0.505 115.049 115.700 -0.242 0.000 2.370 196 S HA -0.274 4.196 4.470 -0.001 0.000 0.226 196 S C 1.933 176.378 174.600 -0.259 0.000 1.033 196 S CA 1.688 59.700 58.200 -0.313 0.000 1.011 196 S CB -0.169 62.690 63.200 -0.568 0.000 0.852 196 S HN 0.307 nan 8.310 nan 0.000 0.457 197 K N 0.643 120.889 120.400 -0.257 0.000 2.025 197 K HA -0.058 4.261 4.320 -0.001 0.000 0.207 197 K C 2.216 178.658 176.600 -0.263 0.000 1.049 197 K CA 1.002 57.158 56.287 -0.220 0.000 0.933 197 K CB -0.052 32.339 32.500 -0.182 0.000 0.714 197 K HN 0.134 nan 8.250 nan 0.000 0.438 198 Q N 0.460 120.011 119.800 -0.415 0.000 2.224 198 Q HA -0.089 4.251 4.340 -0.001 0.000 0.203 198 Q C 2.062 177.660 176.000 -0.671 0.000 0.970 198 Q CA 1.094 56.481 55.803 -0.694 0.000 0.865 198 Q CB -0.020 27.936 28.738 -1.302 0.000 0.922 198 Q HN 0.458 nan 8.270 nan 0.000 0.445 199 I N 0.256 120.561 120.570 -0.441 0.000 2.353 199 I HA -0.264 3.905 4.170 -0.001 0.000 0.248 199 I C 2.284 178.430 176.117 0.048 0.000 1.119 199 I CA 0.940 62.187 61.300 -0.087 0.000 1.417 199 I CB -0.090 37.919 38.000 0.015 0.000 1.078 199 I HN 0.206 nan 8.210 nan 0.000 0.421 200 Q N -0.011 119.762 119.800 -0.045 0.000 2.119 200 Q HA -0.162 4.178 4.340 -0.001 0.000 0.201 200 Q C 2.091 178.090 176.000 -0.002 0.000 0.972 200 Q CA 1.161 56.954 55.803 -0.017 0.000 0.847 200 Q CB 0.051 28.748 28.738 -0.069 0.000 0.903 200 Q HN 0.309 nan 8.270 nan 0.000 0.433 201 L N -0.125 121.073 121.223 -0.042 0.000 2.291 201 L HA -0.008 4.332 4.340 -0.001 0.000 0.214 201 L C 2.023 178.923 176.870 0.051 0.000 1.120 201 L CA 1.251 56.081 54.840 -0.017 0.000 0.799 201 L CB -0.842 41.182 42.059 -0.058 0.000 0.925 201 L HN 0.119 nan 8.230 nan 0.000 0.446 202 A N -1.453 121.430 122.820 0.105 0.000 2.121 202 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 202 A C 2.140 179.880 177.584 0.260 0.000 1.154 202 A CA 0.975 53.137 52.037 0.209 0.000 0.679 202 A CB -0.321 18.855 19.000 0.293 0.000 0.795 202 A HN 0.517 nan 8.150 nan 0.000 0.458 203 Q N -0.722 119.227 119.800 0.250 0.000 2.045 203 Q HA -0.169 4.170 4.340 -0.001 0.000 0.206 203 Q C 1.881 177.943 176.000 0.103 0.000 0.991 203 Q CA 1.487 57.389 55.803 0.165 0.000 0.851 203 Q CB -0.418 28.324 28.738 0.006 0.000 0.911 203 Q HN 0.649 nan 8.270 nan 0.000 0.418 204 G N -0.229 108.611 108.800 0.066 0.000 3.233 204 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.227 204 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.227 204 G C 0.421 175.353 174.900 0.053 0.000 1.175 204 G CA -0.147 44.977 45.100 0.042 0.000 0.781 204 G HN 0.139 nan 8.290 nan 0.000 0.542 205 N N 0.872 119.621 118.700 0.082 0.000 2.433 205 N HA 0.066 4.806 4.740 -0.001 0.000 0.270 205 N C 0.578 176.138 175.510 0.083 0.000 1.354 205 N CA -0.517 52.578 53.050 0.075 0.000 0.889 205 N CB -0.215 38.319 38.487 0.078 0.000 1.285 205 N HN 0.019 nan 8.380 nan 0.000 0.503 206 N N 0.249 119.004 118.700 0.092 0.000 2.741 206 N HA -0.182 4.557 4.740 -0.001 0.000 0.251 206 N C 0.686 176.247 175.510 0.084 0.000 1.112 206 N CA 1.326 54.427 53.050 0.084 0.000 0.750 206 N CB -1.488 37.027 38.487 0.047 0.000 1.119 206 N HN 0.590 nan 8.380 nan 0.000 0.561 207 G N -2.147 106.733 108.800 0.133 0.000 2.148 207 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.254 207 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.254 207 G C -0.036 174.866 174.900 0.003 0.000 0.981 207 G CA 0.364 45.479 45.100 0.026 0.000 0.670 207 G HN 0.477 nan 8.290 nan 0.000 0.528 208 V N 1.822 121.778 119.914 0.069 0.000 2.427 208 V HA 0.626 4.746 4.120 -0.001 0.000 0.286 208 V C 0.643 176.877 176.094 0.234 0.000 1.034 208 V CA -1.170 61.169 62.300 0.065 0.000 0.893 208 V CB 1.121 32.962 31.823 0.031 0.000 0.982 208 V HN 0.162 nan 8.190 nan 0.000 0.452 209 F N 4.467 124.402 119.950 -0.025 0.000 2.518 209 F HA 0.318 4.845 4.527 -0.001 0.000 0.359 209 F C 1.641 177.436 175.800 -0.008 0.000 1.118 209 F CA -0.516 57.475 58.000 -0.015 0.000 1.287 209 F CB 0.393 39.381 39.000 -0.019 0.000 1.132 209 F HN 0.475 nan 8.300 nan 0.000 0.587 210 R N 0.541 121.129 120.500 0.146 0.000 2.075 210 R HA -0.082 4.258 4.340 -0.001 0.000 0.232 210 R C 0.767 177.116 176.300 0.080 0.000 1.126 210 R CA 1.292 57.438 56.100 0.076 0.000 0.963 210 R CB -0.631 29.683 30.300 0.024 0.000 0.858 210 R HN 0.675 nan 8.270 nan 0.000 0.435 211 T N -0.273 114.336 114.554 0.091 0.000 2.921 211 T HA 0.485 4.835 4.350 -0.001 0.000 0.297 211 T C -2.973 171.822 174.700 0.160 0.000 1.013 211 T CA -2.267 59.886 62.100 0.089 0.000 0.990 211 T CB 2.793 71.686 68.868 0.042 0.000 1.023 211 T HN -0.215 nan 8.240 nan 0.000 0.447 212 P HA 0.292 nan 4.420 nan 0.000 0.269 212 P C -0.504 176.899 177.300 0.173 0.000 1.209 212 P CA -0.107 63.110 63.100 0.195 0.000 0.776 212 P CB 0.409 32.160 31.700 0.085 0.000 0.876 213 T N 1.972 116.660 114.554 0.223 0.000 2.794 213 T HA 0.336 4.686 4.350 -0.001 0.000 0.280 213 T C -0.262 174.493 174.700 0.092 0.000 0.987 213 T CA -0.426 61.765 62.100 0.152 0.000 0.993 213 T CB 0.547 69.536 68.868 0.201 0.000 0.939 213 T HN -0.007 nan 8.240 nan 0.000 0.449 214 V N 5.833 125.781 119.914 0.057 0.000 2.364 214 V HA 0.488 4.607 4.120 -0.001 0.000 0.272 214 V C -0.019 176.085 176.094 0.016 0.000 1.036 214 V CA -0.525 61.793 62.300 0.028 0.000 0.880 214 V CB 0.432 32.266 31.823 0.019 0.000 0.991 214 V HN 0.700 nan 8.190 nan 0.000 0.460 215 L N 4.502 125.724 121.223 -0.002 0.000 2.257 215 L HA 0.742 5.082 4.340 -0.001 0.000 0.257 215 L C -0.784 176.060 176.870 -0.042 0.000 1.033 215 L CA -1.092 53.732 54.840 -0.027 0.000 0.835 215 L CB 2.461 44.495 42.059 -0.042 0.000 1.398 215 L HN 0.280 nan 8.230 nan 0.000 0.429 216 V N 0.599 120.475 119.914 -0.063 0.000 2.495 216 V HA 0.284 4.403 4.120 -0.001 0.000 0.298 216 V C -0.658 175.380 176.094 -0.094 0.000 1.031 216 V CA -0.653 61.609 62.300 -0.062 0.000 0.871 216 V CB 1.789 33.581 31.823 -0.052 0.000 0.988 216 V HN 0.816 nan 8.190 nan 0.000 0.432 217 D N 3.069 123.416 120.400 -0.087 0.000 2.478 217 D HA 0.182 4.821 4.640 -0.001 0.000 0.263 217 D C 1.335 177.578 176.300 -0.096 0.000 1.153 217 D CA 0.254 54.183 54.000 -0.118 0.000 1.038 217 D CB 1.660 42.402 40.800 -0.096 0.000 1.120 217 D HN 0.444 nan 8.370 nan 0.000 0.564 218 S N 0.791 116.428 115.700 -0.106 0.000 2.365 218 S HA -0.260 4.209 4.470 -0.001 0.000 0.225 218 S C 1.396 175.999 174.600 0.005 0.000 1.039 218 S CA 1.012 59.201 58.200 -0.018 0.000 1.033 218 S CB -0.629 62.594 63.200 0.039 0.000 0.887 218 S HN 0.630 nan 8.310 nan 0.000 0.447 219 K N 1.345 121.741 120.400 -0.008 0.000 2.555 219 K HA 0.195 4.515 4.320 -0.001 0.000 0.193 219 K C 1.394 177.989 176.600 -0.009 0.000 1.032 219 K CA 0.573 56.858 56.287 -0.003 0.000 1.004 219 K CB -0.554 31.943 32.500 -0.004 0.000 0.804 219 K HN 0.692 nan 8.250 nan 0.000 0.496 220 G N 1.689 110.479 108.800 -0.017 0.000 2.157 220 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.239 220 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.239 220 G C -0.435 174.451 174.900 -0.024 0.000 0.982 220 G CA -0.294 44.795 45.100 -0.019 0.000 0.650 220 G HN 0.450 nan 8.290 nan 0.000 0.527 221 N N 0.525 119.209 118.700 -0.027 0.000 2.434 221 N HA 0.475 5.215 4.740 -0.001 0.000 0.272 221 N C 0.636 176.127 175.510 -0.032 0.000 1.040 221 N CA -0.704 52.330 53.050 -0.027 0.000 0.956 221 N CB 0.836 39.308 38.487 -0.024 0.000 1.108 221 N HN 0.295 nan 8.380 nan 0.000 0.481 222 R N 1.261 121.746 120.500 -0.026 0.000 2.873 222 R HA 0.232 4.572 4.340 -0.001 0.000 0.267 222 R C -0.694 175.590 176.300 -0.028 0.000 1.009 222 R CA 0.340 56.425 56.100 -0.025 0.000 1.152 222 R CB 0.387 30.677 30.300 -0.018 0.000 1.047 222 R HN 0.371 nan 8.270 nan 0.000 0.470 223 V N 1.129 121.028 119.914 -0.026 0.000 3.174 223 V HA 0.164 4.284 4.120 -0.001 0.000 0.280 223 V C -1.841 174.242 176.094 -0.019 0.000 1.554 223 V CA -0.644 61.639 62.300 -0.028 0.000 1.016 223 V CB 2.504 34.303 31.823 -0.039 0.000 1.197 223 V HN 0.815 nan 8.190 nan 0.000 0.453 224 Q N 4.523 124.309 119.800 -0.023 0.000 2.322 224 Q HA 0.588 4.927 4.340 -0.001 0.000 0.265 224 Q C -1.227 174.748 176.000 -0.041 0.000 0.985 224 Q CA -0.805 54.988 55.803 -0.016 0.000 0.849 224 Q CB 2.120 30.848 28.738 -0.017 0.000 1.274 224 Q HN 0.586 nan 8.270 nan 0.000 0.449 225 I N 2.718 123.274 120.570 -0.023 0.000 2.321 225 I HA 0.153 4.322 4.170 -0.001 0.000 0.291 225 I C 1.215 177.193 176.117 -0.231 0.000 0.998 225 I CA -0.066 61.170 61.300 -0.107 0.000 1.227 225 I CB 1.008 39.014 38.000 0.009 0.000 1.368 225 I HN 0.731 nan 8.210 nan 0.000 0.466 226 T N 1.669 115.965 114.554 -0.429 0.000 2.975 226 T HA 0.214 4.563 4.350 -0.001 0.000 0.257 226 T C 0.290 174.493 174.700 -0.828 0.000 1.003 226 T CA -0.203 61.613 62.100 -0.473 0.000 0.932 226 T CB -0.002 68.742 68.868 -0.208 0.000 1.087 226 T HN 0.638 nan 8.240 nan 0.000 0.512 227 N N -0.248 117.871 118.700 -0.969 0.000 2.825 227 N HA 0.398 5.138 4.740 -0.001 0.000 0.253 227 N C 0.536 175.678 175.510 -0.614 0.000 1.426 227 N CA -0.528 52.076 53.050 -0.743 0.000 0.851 227 N CB 1.486 39.770 38.487 -0.338 0.000 1.470 227 N HN -0.000 nan 8.380 nan 0.000 0.517 228 V N -3.612 116.085 119.914 -0.361 0.000 3.444 228 V HA 0.003 4.122 4.120 -0.001 0.000 0.271 228 V C 1.150 177.106 176.094 -0.231 0.000 1.188 228 V CA 1.551 63.675 62.300 -0.293 0.000 1.168 228 V CB -1.057 30.385 31.823 -0.636 0.000 0.810 228 V HN 0.804 nan 8.190 nan 0.000 0.500 229 T N 0.347 114.777 114.554 -0.208 0.000 3.067 229 T HA 0.052 4.402 4.350 -0.001 0.000 0.261 229 T C 1.126 175.762 174.700 -0.106 0.000 1.110 229 T CA 1.057 63.077 62.100 -0.134 0.000 1.113 229 T CB -0.189 68.609 68.868 -0.116 0.000 0.917 229 T HN 0.729 nan 8.240 nan 0.000 0.499 230 S N 1.097 116.717 115.700 -0.132 0.000 2.579 230 S HA 0.058 4.527 4.470 -0.001 0.000 0.275 230 S C 1.496 176.070 174.600 -0.042 0.000 1.345 230 S CA -0.601 57.542 58.200 -0.094 0.000 1.031 230 S CB 0.433 63.560 63.200 -0.121 0.000 0.892 230 S HN 0.211 nan 8.310 nan 0.000 0.529 231 N N 2.071 120.754 118.700 -0.028 0.000 2.060 231 N HA -0.162 4.578 4.740 -0.001 0.000 0.195 231 N C 1.838 177.364 175.510 0.028 0.000 1.028 231 N CA 1.913 54.962 53.050 -0.001 0.000 0.861 231 N CB -1.205 37.277 38.487 -0.008 0.000 1.029 231 N HN 0.597 nan 8.380 nan 0.000 0.428 232 V N -0.360 119.574 119.914 0.033 0.000 2.324 232 V HA -0.189 3.931 4.120 -0.001 0.000 0.250 232 V C 2.377 178.545 176.094 0.124 0.000 1.060 232 V CA 1.604 63.960 62.300 0.093 0.000 1.042 232 V CB -1.042 30.857 31.823 0.127 0.000 0.650 232 V HN 0.056 nan 8.190 nan 0.000 0.450 233 V N 1.423 121.390 119.914 0.088 0.000 2.407 233 V HA -0.159 3.961 4.120 -0.001 0.000 0.245 233 V C 2.863 178.993 176.094 0.059 0.000 1.041 233 V CA 2.250 64.601 62.300 0.086 0.000 1.040 233 V CB -0.921 30.935 31.823 0.056 0.000 0.671 233 V HN 0.795 nan 8.190 nan 0.000 0.455 234 T N -1.556 113.019 114.554 0.035 0.000 2.942 234 T HA -0.053 4.296 4.350 -0.001 0.000 0.265 234 T C 1.371 176.098 174.700 0.045 0.000 1.062 234 T CA 1.309 63.428 62.100 0.033 0.000 1.139 234 T CB -0.091 68.785 68.868 0.014 0.000 0.883 234 T HN 0.575 nan 8.240 nan 0.000 0.468 235 S N -0.704 115.030 115.700 0.056 0.000 3.009 235 S HA 0.361 4.830 4.470 -0.001 0.000 0.254 235 S C 0.913 175.570 174.600 0.095 0.000 1.004 235 S CA -0.637 57.601 58.200 0.064 0.000 1.119 235 S CB 0.035 63.267 63.200 0.052 0.000 1.075 235 S HN 0.318 nan 8.310 nan 0.000 0.618 236 N N 1.963 120.738 118.700 0.126 0.000 2.820 236 N HA 0.333 5.072 4.740 -0.001 0.000 0.236 236 N C 0.172 175.824 175.510 0.236 0.000 1.023 236 N CA -0.203 52.969 53.050 0.203 0.000 1.062 236 N CB -0.004 38.632 38.487 0.250 0.000 1.582 236 N HN 0.482 nan 8.380 nan 0.000 0.485 237 I N 2.461 123.159 120.570 0.213 0.000 2.668 237 I HA -0.056 4.113 4.170 -0.001 0.000 0.285 237 I C 0.658 176.756 176.117 -0.032 0.000 1.168 237 I CA 0.316 61.621 61.300 0.008 0.000 1.424 237 I CB 0.609 38.654 38.000 0.074 0.000 1.377 237 I HN 0.269 nan 8.210 nan 0.000 0.560 238 Q N 6.981 126.709 119.800 -0.120 0.000 2.280 238 Q HA 0.382 4.721 4.340 -0.001 0.000 0.228 238 Q C -0.768 175.193 176.000 -0.066 0.000 0.857 238 Q CA 0.322 56.078 55.803 -0.079 0.000 0.939 238 Q CB 1.099 29.781 28.738 -0.093 0.000 1.114 238 Q HN 0.578 nan 8.270 nan 0.000 0.514 239 L N 0.704 121.915 121.223 -0.021 0.000 2.434 239 L HA 0.520 4.860 4.340 -0.001 0.000 0.260 239 L C -1.034 175.957 176.870 0.201 0.000 0.983 239 L CA -0.605 54.279 54.840 0.075 0.000 0.820 239 L CB 2.342 44.462 42.059 0.102 0.000 1.361 239 L HN -0.148 nan 8.230 nan 0.000 0.410 240 L N 3.014 124.286 121.223 0.082 0.000 2.341 240 L HA 0.475 4.814 4.340 -0.001 0.000 0.278 240 L C -0.649 176.129 176.870 -0.153 0.000 1.005 240 L CA -0.784 54.013 54.840 -0.071 0.000 0.818 240 L CB 2.150 44.157 42.059 -0.087 0.000 1.259 240 L HN 0.375 nan 8.230 nan 0.000 0.418 241 L N 3.435 124.344 121.223 -0.523 0.000 2.360 241 L HA 0.210 4.549 4.340 -0.001 0.000 0.276 241 L C 0.300 176.993 176.870 -0.295 0.000 1.121 241 L CA 0.383 54.919 54.840 -0.507 0.000 0.845 241 L CB 0.598 42.053 42.059 -1.007 0.000 1.143 241 L HN 0.544 nan 8.230 nan 0.000 0.452 242 N N 1.637 120.240 118.700 -0.163 0.000 2.454 242 N HA -0.027 4.713 4.740 -0.001 0.000 0.254 242 N C 1.087 176.517 175.510 -0.133 0.000 1.228 242 N CA 0.770 53.748 53.050 -0.120 0.000 0.900 242 N CB 0.856 39.299 38.487 -0.074 0.000 1.089 242 N HN 0.828 nan 8.380 nan 0.000 0.449 243 T N 0.421 114.905 114.554 -0.116 0.000 2.929 243 T HA -0.149 4.200 4.350 -0.001 0.000 0.271 243 T C 1.414 176.062 174.700 -0.086 0.000 1.085 243 T CA 1.030 63.065 62.100 -0.107 0.000 1.125 243 T CB -0.117 68.697 68.868 -0.090 0.000 0.874 243 T HN 0.467 nan 8.240 nan 0.000 0.494 244 K N 1.201 121.557 120.400 -0.074 0.000 2.589 244 K HA 0.114 4.433 4.320 -0.001 0.000 0.192 244 K C 0.775 177.337 176.600 -0.064 0.000 1.029 244 K CA 0.324 56.575 56.287 -0.060 0.000 1.031 244 K CB 0.074 32.543 32.500 -0.051 0.000 0.821 244 K HN 0.266 nan 8.250 nan 0.000 0.502 245 N N -0.561 118.092 118.700 -0.079 0.000 2.160 245 N HA 0.178 4.918 4.740 -0.001 0.000 0.226 245 N C -0.285 175.171 175.510 -0.091 0.000 1.256 245 N CA 0.058 53.059 53.050 -0.081 0.000 0.890 245 N CB 0.897 39.334 38.487 -0.085 0.000 1.116 245 N HN 0.048 nan 8.380 nan 0.000 0.517 246 I N 0.000 120.514 120.570 -0.093 0.000 2.984 246 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 246 I CA 0.000 61.246 61.300 -0.090 0.000 1.566 246 I CB 0.000 37.929 38.000 -0.117 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494