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 3fqv_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLYEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.627 174.700 -0.122 0.000 1.109 1 T CA 0.000 61.945 62.100 -0.258 0.000 1.349 1 T CB 0.000 68.435 68.868 -0.722 0.000 0.612 2 L N 2.833 124.047 121.223 -0.015 0.000 2.319 2 L HA 0.824 5.164 4.340 -0.001 0.000 0.281 2 L C -0.667 176.270 176.870 0.112 0.000 1.005 2 L CA 0.159 55.036 54.840 0.063 0.000 0.828 2 L CB 1.261 43.393 42.059 0.122 0.000 1.227 2 L HN 0.766 nan 8.230 nan 0.000 0.415 3 S N 4.878 120.645 115.700 0.112 0.000 2.568 3 S HA 0.648 5.117 4.470 -0.001 0.000 0.293 3 S C -0.356 174.430 174.600 0.311 0.000 1.089 3 S CA -0.608 57.732 58.200 0.234 0.000 0.945 3 S CB 1.751 65.150 63.200 0.332 0.000 1.077 3 S HN 0.504 nan 8.310 nan 0.000 0.485 4 I N 2.140 122.915 120.570 0.342 0.000 2.472 4 I HA 0.359 4.528 4.170 -0.001 0.000 0.290 4 I C -1.010 175.372 176.117 0.441 0.000 1.016 4 I CA -0.549 60.981 61.300 0.383 0.000 1.348 4 I CB 1.153 39.316 38.000 0.272 0.000 1.417 4 I HN 0.341 nan 8.210 nan 0.000 0.521 5 L N 8.494 130.001 121.223 0.474 0.000 2.404 5 L HA 0.703 5.042 4.340 -0.001 0.000 0.272 5 L C -1.236 175.772 176.870 0.230 0.000 0.980 5 L CA -0.371 54.695 54.840 0.378 0.000 0.836 5 L CB 1.518 43.818 42.059 0.403 0.000 1.238 5 L HN 0.377 nan 8.230 nan 0.000 0.408 6 V N 4.122 124.051 119.914 0.025 0.000 3.048 6 V HA 0.931 5.050 4.120 -0.001 0.000 0.303 6 V C -1.272 174.736 176.094 -0.144 0.000 1.214 6 V CA 0.076 62.288 62.300 -0.145 0.000 0.984 6 V CB 2.284 33.711 31.823 -0.660 0.000 1.054 6 V HN 1.046 nan 8.190 nan 0.000 0.430 7 A N 4.067 126.855 122.820 -0.052 0.000 2.318 7 A HA 0.949 5.268 4.320 -0.001 0.000 0.317 7 A C -0.964 176.668 177.584 0.079 0.000 1.159 7 A CA -0.167 51.845 52.037 -0.042 0.000 0.799 7 A CB 0.676 19.759 19.000 0.139 0.000 1.194 7 A HN 1.770 nan 8.150 nan 0.000 0.479 8 H N 0.258 119.253 119.070 -0.125 0.000 2.895 8 H HA 0.724 5.279 4.556 -0.001 0.000 0.373 8 H C -0.670 174.548 175.328 -0.184 0.000 1.174 8 H CA -0.688 55.342 56.048 -0.030 0.000 1.144 8 H CB 1.067 30.810 29.762 -0.032 0.000 1.793 8 H HN 0.511 nan 8.280 nan 0.000 0.551 9 D N 1.416 121.914 120.400 0.164 0.000 2.478 9 D HA 0.030 4.669 4.640 -0.001 0.000 0.274 9 D C 1.143 177.588 176.300 0.241 0.000 1.234 9 D CA -0.752 53.289 54.000 0.068 0.000 1.069 9 D CB 0.517 41.440 40.800 0.204 0.000 1.113 9 D HN 0.600 nan 8.370 nan 0.000 0.571 10 L N -1.347 119.974 121.223 0.163 0.000 2.265 10 L HA -0.132 4.208 4.340 -0.001 0.000 0.215 10 L C 1.766 178.728 176.870 0.154 0.000 1.117 10 L CA 1.200 56.126 54.840 0.143 0.000 0.782 10 L CB -0.452 41.660 42.059 0.088 0.000 0.914 10 L HN 0.364 nan 8.230 nan 0.000 0.441 11 Q N -0.605 119.310 119.800 0.190 0.000 2.172 11 Q HA 0.207 4.547 4.340 -0.001 0.000 0.217 11 Q C 0.013 176.187 176.000 0.289 0.000 0.832 11 Q CA -0.242 55.691 55.803 0.218 0.000 1.010 11 Q CB 0.791 29.684 28.738 0.258 0.000 1.133 11 Q HN 0.210 nan 8.270 nan 0.000 0.489 12 R N -0.760 119.842 120.500 0.170 0.000 3.878 12 R HA -0.141 4.199 4.340 -0.001 0.000 0.330 12 R C -0.480 175.896 176.300 0.127 0.000 1.186 12 R CA 0.252 56.380 56.100 0.046 0.000 0.885 12 R CB -2.215 28.105 30.300 0.034 0.000 1.377 12 R HN 0.049 nan 8.270 nan 0.000 0.523 13 V N 2.019 121.915 119.914 -0.031 0.000 2.673 13 V HA -0.034 4.085 4.120 -0.001 0.000 0.303 13 V C 1.841 177.971 176.094 0.059 0.000 1.046 13 V CA 1.339 63.427 62.300 -0.354 0.000 1.126 13 V CB 0.770 32.481 31.823 -0.188 0.000 0.934 13 V HN 0.380 nan 8.190 nan 0.000 0.487 14 I N 1.492 122.041 120.570 -0.034 0.000 4.323 14 I HA 0.673 4.842 4.170 -0.001 0.000 0.328 14 I C 0.719 176.726 176.117 -0.183 0.000 1.310 14 I CA 0.272 61.613 61.300 0.068 0.000 1.186 14 I CB 0.797 38.912 38.000 0.192 0.000 1.130 14 I HN 0.622 nan 8.210 nan 0.000 0.411 15 G N 0.969 109.652 108.800 -0.195 0.000 2.673 15 G HA2 0.555 4.514 3.960 -0.001 0.000 0.292 15 G HA3 0.555 4.514 3.960 -0.001 0.000 0.292 15 G C -2.213 172.666 174.900 -0.034 0.000 1.450 15 G CA -0.479 44.510 45.100 -0.186 0.000 0.837 15 G HN 0.094 nan 8.290 nan 0.000 0.505 16 F N 0.632 120.464 119.950 -0.196 0.000 2.588 16 F HA 0.497 5.023 4.527 -0.001 0.000 0.318 16 F C 0.392 176.138 175.800 -0.090 0.000 1.155 16 F CA -0.445 57.488 58.000 -0.111 0.000 0.967 16 F CB 1.744 40.694 39.000 -0.082 0.000 1.236 16 F HN 0.746 nan 8.300 nan 0.000 0.455 17 E N 4.309 124.073 120.200 -0.726 0.000 2.228 17 E HA -0.360 3.989 4.350 -0.001 0.000 0.213 17 E C 0.079 176.514 176.600 -0.275 0.000 1.282 17 E CA 1.039 57.097 56.400 -0.570 0.000 0.707 17 E CB -1.109 28.140 29.700 -0.752 0.000 1.150 17 E HN 0.862 nan 8.360 nan 0.000 0.362 18 N N -0.585 117.997 118.700 -0.195 0.000 2.753 18 N HA -0.220 4.519 4.740 -0.001 0.000 0.251 18 N C -0.713 174.719 175.510 -0.130 0.000 1.097 18 N CA 2.024 54.994 53.050 -0.134 0.000 0.786 18 N CB -0.254 38.166 38.487 -0.111 0.000 1.137 18 N HN 0.546 nan 8.380 nan 0.000 0.566 19 Q N -0.543 119.170 119.800 -0.144 0.000 2.484 19 Q HA 0.540 4.880 4.340 -0.001 0.000 0.285 19 Q C -0.434 175.422 176.000 -0.240 0.000 1.097 19 Q CA -0.996 54.714 55.803 -0.155 0.000 0.802 19 Q CB 1.692 30.362 28.738 -0.113 0.000 1.444 19 Q HN 0.126 nan 8.270 nan 0.000 0.429 20 L N 2.234 123.256 121.223 -0.336 0.000 2.410 20 L HA 0.131 4.470 4.340 -0.001 0.000 0.273 20 L C -1.612 174.848 176.870 -0.684 0.000 1.152 20 L CA -1.280 53.160 54.840 -0.666 0.000 0.855 20 L CB 0.205 41.840 42.059 -0.706 0.000 1.129 20 L HN 0.445 nan 8.230 nan 0.000 0.463 21 P HA -0.055 nan 4.420 nan 0.000 0.233 21 P C -0.926 176.161 177.300 -0.355 0.000 1.167 21 P CA 0.632 63.432 63.100 -0.499 0.000 0.770 21 P CB 0.111 31.554 31.700 -0.428 0.000 0.837 22 W N -1.746 119.362 121.300 -0.320 0.000 2.902 22 W HA 0.551 5.210 4.660 -0.001 0.000 0.346 22 W C -0.689 175.808 176.519 -0.038 0.000 1.139 22 W CA -1.136 56.068 57.345 -0.235 0.000 1.139 22 W CB 0.285 29.424 29.460 -0.534 0.000 1.439 22 W HN -0.221 nan 8.180 nan 0.000 0.558 23 H N 2.307 121.508 119.070 0.219 0.000 2.685 23 H HA 0.522 5.078 4.556 -0.001 0.000 0.307 23 H C -1.757 173.647 175.328 0.127 0.000 1.017 23 H CA -0.763 55.363 56.048 0.130 0.000 1.237 23 H CB 1.355 31.164 29.762 0.078 0.000 1.409 23 H HN 0.529 nan 8.280 nan 0.000 0.488 24 L N 9.171 130.282 121.223 -0.188 0.000 2.481 24 L HA 0.315 4.655 4.340 -0.001 0.000 0.255 24 L C -2.154 174.563 176.870 -0.255 0.000 1.192 24 L CA -1.845 52.838 54.840 -0.262 0.000 0.924 24 L CB 1.531 43.435 42.059 -0.258 0.000 1.179 24 L HN 0.490 nan 8.230 nan 0.000 0.491 25 P HA -0.129 nan 4.420 nan 0.000 0.217 25 P C 0.966 178.235 177.300 -0.053 0.000 1.151 25 P CA 1.230 64.231 63.100 -0.164 0.000 0.849 25 P CB 0.298 31.915 31.700 -0.138 0.000 0.787 26 N N -0.605 118.073 118.700 -0.037 0.000 2.149 26 N HA -0.181 4.558 4.740 -0.001 0.000 0.188 26 N C 1.509 177.115 175.510 0.161 0.000 1.019 26 N CA 1.522 54.624 53.050 0.087 0.000 0.857 26 N CB -0.997 37.619 38.487 0.215 0.000 0.997 26 N HN 0.251 nan 8.380 nan 0.000 0.426 27 D N 0.158 120.616 120.400 0.097 0.000 2.149 27 D HA 0.007 4.647 4.640 -0.001 0.000 0.201 27 D C 1.979 178.382 176.300 0.172 0.000 0.972 27 D CA 0.498 54.624 54.000 0.211 0.000 0.835 27 D CB 0.025 40.875 40.800 0.084 0.000 0.966 27 D HN 0.154 nan 8.370 nan 0.000 0.476 28 L N 0.062 121.338 121.223 0.087 0.000 2.083 28 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 28 L C 2.512 179.404 176.870 0.037 0.000 1.083 28 L CA 0.962 55.844 54.840 0.069 0.000 0.752 28 L CB -0.437 41.648 42.059 0.044 0.000 0.899 28 L HN 0.031 nan 8.230 nan 0.000 0.433 29 K N -0.639 119.779 120.400 0.030 0.000 2.057 29 K HA -0.241 4.079 4.320 -0.001 0.000 0.207 29 K C 2.135 178.711 176.600 -0.040 0.000 1.049 29 K CA 1.648 57.931 56.287 -0.006 0.000 0.931 29 K CB -0.294 32.207 32.500 0.001 0.000 0.714 29 K HN 0.292 nan 8.250 nan 0.000 0.440 30 H N 0.897 119.885 119.070 -0.137 0.000 2.319 30 H HA -0.100 4.455 4.556 -0.001 0.000 0.299 30 H C 1.799 177.004 175.328 -0.204 0.000 1.092 30 H CA 1.768 57.666 56.048 -0.250 0.000 1.302 30 H CB -0.184 29.380 29.762 -0.330 0.000 1.373 30 H HN -0.108 nan 8.280 nan 0.000 0.497 31 V N 0.892 120.721 119.914 -0.142 0.000 2.295 31 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 31 V C 2.567 178.495 176.094 -0.276 0.000 1.049 31 V CA 2.285 64.464 62.300 -0.201 0.000 1.024 31 V CB -0.624 31.231 31.823 0.052 0.000 0.648 31 V HN 0.445 nan 8.190 nan 0.000 0.447 32 K N 0.226 120.523 120.400 -0.172 0.000 2.032 32 K HA -0.266 4.053 4.320 -0.001 0.000 0.209 32 K C 2.342 178.823 176.600 -0.199 0.000 1.048 32 K CA 1.984 58.174 56.287 -0.162 0.000 0.927 32 K CB -0.192 32.250 32.500 -0.095 0.000 0.712 32 K HN 0.359 nan 8.250 nan 0.000 0.441 33 K N 0.156 120.425 120.400 -0.219 0.000 2.057 33 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 33 K C 2.104 178.539 176.600 -0.276 0.000 1.049 33 K CA 1.041 57.201 56.287 -0.212 0.000 0.931 33 K CB -0.007 32.372 32.500 -0.201 0.000 0.714 33 K HN 0.051 nan 8.250 nan 0.000 0.440 34 L N 0.685 121.624 121.223 -0.472 0.000 2.056 34 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 34 L C 2.306 178.814 176.870 -0.604 0.000 1.078 34 L CA 1.947 56.404 54.840 -0.637 0.000 0.749 34 L CB -0.540 40.897 42.059 -1.035 0.000 0.901 34 L HN 0.283 nan 8.230 nan 0.000 0.433 35 S N -3.964 111.375 115.700 -0.601 0.000 2.511 35 S HA 0.100 4.569 4.470 -0.001 0.000 0.214 35 S C 0.940 175.468 174.600 -0.121 0.000 0.997 35 S CA -0.282 57.624 58.200 -0.489 0.000 0.908 35 S CB -0.534 62.249 63.200 -0.694 0.000 0.803 35 S HN 0.262 nan 8.310 nan 0.000 0.504 36 T N 2.840 117.316 114.554 -0.131 0.000 2.871 36 T HA 0.446 4.795 4.350 -0.001 0.000 0.296 36 T C 1.307 175.902 174.700 -0.176 0.000 0.998 36 T CA 1.088 63.114 62.100 -0.122 0.000 1.162 36 T CB 0.258 69.057 68.868 -0.115 0.000 0.947 36 T HN 0.971 nan 8.240 nan 0.000 0.536 37 G N 2.525 111.194 108.800 -0.219 0.000 2.159 37 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.256 37 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.256 37 G C 0.046 174.634 174.900 -0.520 0.000 0.977 37 G CA 0.612 45.497 45.100 -0.359 0.000 0.652 37 G HN 0.846 nan 8.290 nan 0.000 0.531 38 H N -0.964 118.111 119.070 0.008 0.000 3.779 38 H HA 0.786 5.341 4.556 -0.001 0.000 0.320 38 H C -0.103 175.254 175.328 0.049 0.000 1.666 38 H CA 0.011 56.102 56.048 0.072 0.000 1.439 38 H CB 0.913 30.787 29.762 0.187 0.000 1.281 38 H HN 0.138 nan 8.280 nan 0.000 0.809 39 T N 1.575 116.284 114.554 0.258 0.000 2.861 39 T HA 0.470 4.819 4.350 -0.001 0.000 0.287 39 T C -0.870 173.915 174.700 0.142 0.000 1.003 39 T CA -0.742 61.435 62.100 0.129 0.000 0.977 39 T CB 0.793 69.718 68.868 0.095 0.000 0.996 39 T HN 0.184 nan 8.240 nan 0.000 0.448 40 L N 2.748 123.978 121.223 0.011 0.000 2.307 40 L HA 0.726 5.065 4.340 -0.001 0.000 0.284 40 L C -0.632 176.247 176.870 0.016 0.000 1.023 40 L CA -1.135 53.684 54.840 -0.035 0.000 0.810 40 L CB 1.721 43.569 42.059 -0.350 0.000 1.231 40 L HN 0.317 nan 8.230 nan 0.000 0.423 41 V N 4.728 124.694 119.914 0.086 0.000 2.448 41 V HA 0.548 4.667 4.120 -0.001 0.000 0.295 41 V C 0.033 176.187 176.094 0.099 0.000 1.025 41 V CA -0.448 61.883 62.300 0.053 0.000 0.859 41 V CB 1.623 33.458 31.823 0.020 0.000 0.988 41 V HN 0.806 nan 8.190 nan 0.000 0.431 42 M N 3.384 123.022 119.600 0.062 0.000 2.550 42 M HA 0.853 5.332 4.480 -0.001 0.000 0.292 42 M C 0.125 176.416 176.300 -0.016 0.000 1.221 42 M CA -0.555 54.790 55.300 0.075 0.000 0.873 42 M CB 2.138 34.873 32.600 0.225 0.000 1.727 42 M HN 0.583 nan 8.290 nan 0.000 0.459 43 G N 1.017 109.791 108.800 -0.045 0.000 2.636 43 G HA2 0.180 4.139 3.960 -0.001 0.000 0.246 43 G HA3 0.180 4.139 3.960 -0.001 0.000 0.246 43 G C 0.485 175.356 174.900 -0.049 0.000 1.216 43 G CA -0.493 44.564 45.100 -0.072 0.000 0.854 43 G HN 0.936 nan 8.290 nan 0.000 0.572 44 R N 0.407 120.843 120.500 -0.106 0.000 2.091 44 R HA -0.092 4.248 4.340 -0.001 0.000 0.238 44 R C 2.249 178.576 176.300 0.045 0.000 1.136 44 R CA 1.727 57.761 56.100 -0.110 0.000 0.959 44 R CB -0.373 29.818 30.300 -0.183 0.000 0.856 44 R HN 0.642 nan 8.270 nan 0.000 0.437 45 K N -0.746 119.663 120.400 0.016 0.000 2.057 45 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 45 K C 2.108 178.724 176.600 0.028 0.000 1.050 45 K CA 1.815 58.116 56.287 0.024 0.000 0.935 45 K CB -0.143 32.355 32.500 -0.004 0.000 0.715 45 K HN 0.191 nan 8.250 nan 0.000 0.439 46 T N 1.337 115.909 114.554 0.029 0.000 2.720 46 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 46 T C 1.475 176.234 174.700 0.098 0.000 1.037 46 T CA 1.333 63.454 62.100 0.035 0.000 1.144 46 T CB -0.351 68.531 68.868 0.024 0.000 0.864 46 T HN 0.228 nan 8.240 nan 0.000 0.444 47 F N 2.098 122.069 119.950 0.035 0.000 2.134 47 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 47 F C 2.374 178.221 175.800 0.079 0.000 1.097 47 F CA 1.250 59.296 58.000 0.077 0.000 1.264 47 F CB -0.038 39.020 39.000 0.097 0.000 1.001 47 F HN 0.011 nan 8.300 nan 0.000 0.479 48 E N 0.181 120.391 120.200 0.015 0.000 2.274 48 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 48 E C 2.423 178.944 176.600 -0.131 0.000 0.996 48 E CA 1.091 57.447 56.400 -0.074 0.000 0.840 48 E CB -0.517 29.237 29.700 0.089 0.000 0.772 48 E HN 0.554 nan 8.360 nan 0.000 0.491 49 S N 1.173 116.812 115.700 -0.102 0.000 2.383 49 S HA -0.127 4.343 4.470 -0.001 0.000 0.227 49 S C 2.204 176.723 174.600 -0.136 0.000 1.026 49 S CA 1.128 59.266 58.200 -0.103 0.000 0.981 49 S CB -0.593 62.557 63.200 -0.084 0.000 0.818 49 S HN 0.452 nan 8.310 nan 0.000 0.472 50 I N -2.040 118.419 120.570 -0.184 0.000 2.585 50 I HA 0.413 4.583 4.170 -0.001 0.000 0.254 50 I C 2.096 178.040 176.117 -0.288 0.000 1.129 50 I CA 0.869 62.056 61.300 -0.190 0.000 1.455 50 I CB -0.818 37.118 38.000 -0.107 0.000 1.111 50 I HN 0.463 nan 8.210 nan 0.000 0.433 51 G N 2.141 110.631 108.800 -0.518 0.000 2.268 51 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.240 51 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.240 51 G C 0.284 174.886 174.900 -0.496 0.000 1.010 51 G CA 0.498 45.324 45.100 -0.458 0.000 0.618 51 G HN 0.790 nan 8.290 nan 0.000 0.516 52 K N -0.099 120.025 120.400 -0.460 0.000 2.551 52 K HA 0.658 4.977 4.320 -0.001 0.000 0.269 52 K C -3.331 173.326 176.600 0.095 0.000 0.949 52 K CA -2.009 54.224 56.287 -0.090 0.000 0.849 52 K CB 2.809 35.295 32.500 -0.023 0.000 1.411 52 K HN 0.049 nan 8.250 nan 0.000 0.432 53 P HA 0.043 nan 4.420 nan 0.000 0.269 53 P C -0.429 176.931 177.300 0.099 0.000 1.209 53 P CA -0.261 63.004 63.100 0.275 0.000 0.776 53 P CB 0.598 32.408 31.700 0.184 0.000 0.876 54 L N 4.272 125.522 121.223 0.045 0.000 2.367 54 L HA 0.244 4.583 4.340 -0.001 0.000 0.275 54 L C -1.839 175.010 176.870 -0.034 0.000 1.129 54 L CA -1.913 52.916 54.840 -0.020 0.000 0.839 54 L CB 0.230 42.236 42.059 -0.089 0.000 1.133 54 L HN 0.227 nan 8.230 nan 0.000 0.453 55 P HA 0.076 nan 4.420 nan 0.000 0.269 55 P C -0.459 176.809 177.300 -0.054 0.000 1.215 55 P CA -0.101 62.980 63.100 -0.033 0.000 0.780 55 P CB 0.273 31.957 31.700 -0.028 0.000 0.898 56 N N -1.178 117.492 118.700 -0.050 0.000 2.776 56 N HA -0.208 4.531 4.740 -0.001 0.000 0.250 56 N C -0.104 175.357 175.510 -0.080 0.000 1.112 56 N CA 0.443 53.456 53.050 -0.063 0.000 0.733 56 N CB -1.073 37.374 38.487 -0.065 0.000 1.097 56 N HN 0.600 nan 8.380 nan 0.000 0.558 57 R N -1.095 119.361 120.500 -0.073 0.000 2.728 57 R HA 0.407 4.746 4.340 -0.001 0.000 0.274 57 R C -1.513 174.755 176.300 -0.053 0.000 1.030 57 R CA -1.024 55.032 56.100 -0.073 0.000 0.876 57 R CB 1.178 31.421 30.300 -0.095 0.000 1.259 57 R HN 0.079 nan 8.270 nan 0.000 0.468 58 R N 1.474 121.952 120.500 -0.036 0.000 2.298 58 R HA 0.221 4.560 4.340 -0.001 0.000 0.310 58 R C -0.867 175.411 176.300 -0.038 0.000 1.068 58 R CA -0.159 55.925 56.100 -0.027 0.000 0.957 58 R CB 0.581 30.875 30.300 -0.010 0.000 1.003 58 R HN 0.579 nan 8.270 nan 0.000 0.454 59 N N 3.871 122.548 118.700 -0.039 0.000 2.469 59 N HA 0.177 4.917 4.740 -0.001 0.000 0.253 59 N C -1.261 174.212 175.510 -0.062 0.000 0.970 59 N CA -0.389 52.635 53.050 -0.042 0.000 0.940 59 N CB 2.214 40.700 38.487 -0.003 0.000 1.128 59 N HN 0.200 nan 8.380 nan 0.000 0.503 60 V N 2.951 122.829 119.914 -0.060 0.000 2.417 60 V HA 0.345 4.464 4.120 -0.001 0.000 0.291 60 V C 0.118 176.144 176.094 -0.112 0.000 1.024 60 V CA -0.698 61.552 62.300 -0.084 0.000 0.861 60 V CB 1.940 33.725 31.823 -0.064 0.000 0.985 60 V HN 0.277 nan 8.190 nan 0.000 0.436 61 V N 6.050 125.854 119.914 -0.184 0.000 2.417 61 V HA 0.432 4.551 4.120 -0.001 0.000 0.291 61 V C -0.347 175.564 176.094 -0.305 0.000 1.024 61 V CA -0.668 61.474 62.300 -0.264 0.000 0.861 61 V CB 1.763 33.319 31.823 -0.446 0.000 0.985 61 V HN 0.657 nan 8.190 nan 0.000 0.436 62 L N 5.248 126.323 121.223 -0.248 0.000 2.265 62 L HA 0.783 5.123 4.340 -0.001 0.000 0.288 62 L C -0.021 176.698 176.870 -0.251 0.000 1.058 62 L CA 1.012 55.717 54.840 -0.225 0.000 0.809 62 L CB 1.190 43.163 42.059 -0.143 0.000 1.179 62 L HN 0.863 nan 8.230 nan 0.000 0.429 63 T N 1.255 115.668 114.554 -0.235 0.000 2.889 63 T HA 0.329 4.678 4.350 -0.001 0.000 0.315 63 T C 0.628 175.368 174.700 0.066 0.000 1.291 63 T CA 0.096 62.099 62.100 -0.162 0.000 1.028 63 T CB 1.283 69.929 68.868 -0.369 0.000 1.235 63 T HN 0.661 nan 8.240 nan 0.000 0.491 64 S N 1.446 117.180 115.700 0.056 0.000 2.558 64 S HA 0.128 4.598 4.470 -0.001 0.000 0.217 64 S C 0.493 175.128 174.600 0.059 0.000 0.975 64 S CA 0.077 58.325 58.200 0.080 0.000 0.912 64 S CB -0.141 63.072 63.200 0.021 0.000 0.776 64 S HN 0.704 nan 8.310 nan 0.000 0.526 65 D N 3.323 123.779 120.400 0.094 0.000 2.342 65 D HA 0.111 4.751 4.640 -0.001 0.000 0.260 65 D C 1.415 177.817 176.300 0.169 0.000 1.278 65 D CA 0.457 54.526 54.000 0.114 0.000 0.910 65 D CB 1.269 42.164 40.800 0.159 0.000 1.079 65 D HN 0.373 nan 8.370 nan 0.000 0.496 66 T N 0.088 114.660 114.554 0.029 0.000 3.007 66 T HA -0.083 4.266 4.350 -0.001 0.000 0.270 66 T C 1.580 176.333 174.700 0.088 0.000 1.107 66 T CA 0.586 62.673 62.100 -0.021 0.000 1.118 66 T CB 0.046 68.854 68.868 -0.099 0.000 0.889 66 T HN 0.157 nan 8.240 nan 0.000 0.506 67 S N 0.287 116.054 115.700 0.111 0.000 2.524 67 S HA 0.313 4.782 4.470 -0.001 0.000 0.216 67 S C 0.188 174.861 174.600 0.121 0.000 0.987 67 S CA -0.704 57.551 58.200 0.092 0.000 0.909 67 S CB -0.446 62.791 63.200 0.062 0.000 0.781 67 S HN 0.609 nan 8.310 nan 0.000 0.521 68 F N 4.233 124.214 119.950 0.053 0.000 2.590 68 F HA 0.193 4.719 4.527 -0.001 0.000 0.389 68 F C 0.419 176.223 175.800 0.008 0.000 1.049 68 F CA 0.198 58.217 58.000 0.032 0.000 1.199 68 F CB 0.211 39.229 39.000 0.030 0.000 1.058 68 F HN 0.033 nan 8.300 nan 0.000 0.556 69 N N 5.630 124.068 118.700 -0.436 0.000 2.542 69 N HA 0.341 5.081 4.740 -0.001 0.000 0.288 69 N C -2.249 172.985 175.510 -0.459 0.000 1.115 69 N CA -0.304 52.560 53.050 -0.310 0.000 0.924 69 N CB 1.760 40.171 38.487 -0.127 0.000 1.526 69 N HN 0.368 nan 8.380 nan 0.000 0.515 70 V N 1.992 121.657 119.914 -0.415 0.000 2.638 70 V HA 0.332 4.451 4.120 -0.001 0.000 0.306 70 V C 0.180 176.195 176.094 -0.132 0.000 1.052 70 V CA -0.882 61.249 62.300 -0.282 0.000 0.885 70 V CB 1.890 33.527 31.823 -0.310 0.000 0.999 70 V HN 0.561 nan 8.190 nan 0.000 0.424 71 E N 2.344 122.502 120.200 -0.069 0.000 2.417 71 E HA 0.284 4.633 4.350 -0.001 0.000 0.261 71 E C 1.166 177.759 176.600 -0.012 0.000 1.000 71 E CA 1.346 57.725 56.400 -0.036 0.000 0.919 71 E CB 0.990 30.677 29.700 -0.022 0.000 0.955 71 E HN 1.130 nan 8.360 nan 0.000 0.455 72 G N 2.683 111.473 108.800 -0.018 0.000 2.157 72 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.248 72 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.248 72 G C -0.071 174.818 174.900 -0.020 0.000 0.979 72 G CA 0.231 45.327 45.100 -0.007 0.000 0.650 72 G HN 0.437 nan 8.290 nan 0.000 0.529 73 V N 1.148 121.029 119.914 -0.055 0.000 2.588 73 V HA 0.542 4.661 4.120 -0.001 0.000 0.304 73 V C -0.896 175.155 176.094 -0.071 0.000 1.042 73 V CA -1.096 61.145 62.300 -0.098 0.000 0.877 73 V CB 1.975 33.661 31.823 -0.228 0.000 0.996 73 V HN 0.217 nan 8.190 nan 0.000 0.425 74 D N 3.088 123.447 120.400 -0.068 0.000 2.177 74 D HA 0.504 5.143 4.640 -0.001 0.000 0.247 74 D C -0.396 175.856 176.300 -0.079 0.000 1.063 74 D CA -0.098 53.868 54.000 -0.057 0.000 0.867 74 D CB 2.302 43.072 40.800 -0.051 0.000 1.168 74 D HN 0.233 nan 8.370 nan 0.000 0.445 75 V N 2.980 122.846 119.914 -0.079 0.000 2.472 75 V HA 0.515 4.634 4.120 -0.001 0.000 0.290 75 V C 0.499 176.417 176.094 -0.293 0.000 1.037 75 V CA -0.793 61.406 62.300 -0.169 0.000 0.908 75 V CB 1.336 33.110 31.823 -0.081 0.000 0.985 75 V HN 0.405 nan 8.190 nan 0.000 0.454 76 I N 0.420 120.759 120.570 -0.384 0.000 2.892 76 I HA 0.613 4.782 4.170 -0.001 0.000 0.306 76 I C 0.068 175.875 176.117 -0.517 0.000 1.078 76 I CA -0.614 60.462 61.300 -0.373 0.000 1.032 76 I CB 2.416 40.304 38.000 -0.187 0.000 1.229 76 I HN 0.505 nan 8.210 nan 0.000 0.435 77 H N 1.704 120.747 119.070 -0.046 0.000 3.058 77 H HA 0.388 4.944 4.556 -0.001 0.000 0.266 77 H C -0.182 175.124 175.328 -0.037 0.000 1.135 77 H CA 0.024 56.046 56.048 -0.043 0.000 1.174 77 H CB 1.034 30.781 29.762 -0.024 0.000 1.581 77 H HN 0.684 nan 8.280 nan 0.000 0.553 78 S N 0.080 115.799 115.700 0.032 0.000 2.556 78 S HA 0.287 4.756 4.470 -0.001 0.000 0.271 78 S C 0.922 175.504 174.600 -0.030 0.000 1.135 78 S CA -0.615 57.596 58.200 0.018 0.000 0.858 78 S CB 1.018 64.243 63.200 0.042 0.000 1.114 78 S HN -0.059 nan 8.310 nan 0.000 0.468 79 I N 2.750 123.305 120.570 -0.026 0.000 2.208 79 I HA -0.098 4.072 4.170 -0.001 0.000 0.245 79 I C 2.153 178.191 176.117 -0.131 0.000 1.097 79 I CA 1.513 62.767 61.300 -0.076 0.000 1.363 79 I CB -1.106 36.887 38.000 -0.011 0.000 1.051 79 I HN 0.739 nan 8.210 nan 0.000 0.413 80 E N 0.642 120.858 120.200 0.027 0.000 2.209 80 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 80 E C 1.539 178.179 176.600 0.067 0.000 0.993 80 E CA 0.944 57.440 56.400 0.160 0.000 0.819 80 E CB -0.444 29.360 29.700 0.173 0.000 0.745 80 E HN 0.518 nan 8.360 nan 0.000 0.477 81 D N 0.741 121.130 120.400 -0.020 0.000 2.218 81 D HA -0.077 4.563 4.640 -0.001 0.000 0.204 81 D C 2.025 178.273 176.300 -0.086 0.000 0.976 81 D CA 0.444 54.425 54.000 -0.032 0.000 0.853 81 D CB -0.202 40.572 40.800 -0.043 0.000 0.939 81 D HN 0.263 nan 8.370 nan 0.000 0.481 82 I N 0.112 120.549 120.570 -0.221 0.000 2.226 82 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 82 I C 1.726 177.721 176.117 -0.202 0.000 1.100 82 I CA 0.951 62.087 61.300 -0.273 0.000 1.374 82 I CB -0.286 37.458 38.000 -0.427 0.000 1.057 82 I HN 0.004 nan 8.210 nan 0.000 0.413 83 Y N 0.295 120.606 120.300 0.018 0.000 2.574 83 Y HA -0.163 4.387 4.550 -0.000 0.000 0.294 83 Y C 2.140 178.048 175.900 0.013 0.000 1.142 83 Y CA 0.549 58.659 58.100 0.017 0.000 1.314 83 Y CB -0.603 37.867 38.460 0.016 0.000 0.991 83 Y HN 0.212 nan 8.280 nan 0.000 0.555 84 Q N -0.164 119.705 119.800 0.115 0.000 2.282 84 Q HA 0.243 4.583 4.340 -0.001 0.000 0.206 84 Q C -0.373 175.653 176.000 0.042 0.000 0.878 84 Q CA 0.080 55.928 55.803 0.074 0.000 0.944 84 Q CB 0.172 28.946 28.738 0.060 0.000 1.100 84 Q HN 0.371 nan 8.270 nan 0.000 0.509 85 L N 2.898 124.139 121.223 0.030 0.000 2.319 85 L HA 0.316 4.655 4.340 -0.001 0.000 0.280 85 L C -1.850 175.042 176.870 0.036 0.000 1.099 85 L CA -1.759 53.093 54.840 0.021 0.000 0.828 85 L CB 0.275 42.337 42.059 0.005 0.000 1.150 85 L HN 0.039 nan 8.230 nan 0.000 0.442 86 P HA 0.401 nan 4.420 nan 0.000 0.277 86 P C 0.217 177.551 177.300 0.057 0.000 1.240 86 P CA 0.170 63.295 63.100 0.041 0.000 0.798 86 P CB 1.463 33.183 31.700 0.034 0.000 0.979 87 G N 0.600 109.437 108.800 0.061 0.000 2.615 87 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 87 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 87 G C -0.950 174.012 174.900 0.104 0.000 1.339 87 G CA -0.407 44.753 45.100 0.099 0.000 0.884 87 G HN 0.925 nan 8.290 nan 0.000 0.559 88 H N -0.482 118.608 119.070 0.033 0.000 2.800 88 H HA 0.488 5.044 4.556 -0.000 0.000 0.291 88 H C -0.014 175.210 175.328 -0.173 0.000 1.076 88 H CA -0.389 55.562 56.048 -0.162 0.000 1.452 88 H CB 0.528 30.067 29.762 -0.371 0.000 1.461 88 H HN 0.411 nan 8.280 nan 0.000 0.488 89 V N 7.247 127.181 119.914 0.033 0.000 2.417 89 V HA 0.182 4.301 4.120 -0.001 0.000 0.291 89 V C -0.648 175.361 176.094 -0.140 0.000 1.024 89 V CA -0.539 61.758 62.300 -0.006 0.000 0.861 89 V CB 1.006 32.851 31.823 0.036 0.000 0.985 89 V HN 0.604 nan 8.190 nan 0.000 0.436 90 F N 4.782 124.768 119.950 0.060 0.000 2.411 90 F HA 0.523 5.050 4.527 -0.000 0.000 0.352 90 F C 0.307 176.205 175.800 0.165 0.000 1.123 90 F CA -0.852 57.206 58.000 0.097 0.000 1.044 90 F CB 1.296 40.298 39.000 0.004 0.000 1.135 90 F HN 0.215 nan 8.300 nan 0.000 0.461 91 I N 4.561 125.353 120.570 0.370 0.000 2.505 91 I HA -0.070 4.099 4.170 -0.001 0.000 0.287 91 I C 0.505 176.908 176.117 0.476 0.000 1.104 91 I CA 0.524 62.023 61.300 0.332 0.000 1.387 91 I CB -0.263 37.917 38.000 0.300 0.000 1.404 91 I HN 0.741 nan 8.210 nan 0.000 0.528 92 F N 4.485 124.516 119.950 0.134 0.000 2.678 92 F HA 0.447 4.973 4.527 -0.001 0.000 0.305 92 F C 1.043 176.854 175.800 0.017 0.000 1.090 92 F CA 0.486 58.570 58.000 0.140 0.000 1.272 92 F CB 0.760 39.814 39.000 0.090 0.000 1.060 92 F HN 0.649 nan 8.300 nan 0.000 0.576 93 G N 0.066 108.634 108.800 -0.387 0.000 2.355 93 G HA2 0.254 4.213 3.960 -0.001 0.000 0.619 93 G HA3 0.254 4.213 3.960 -0.001 0.000 0.619 93 G C -0.310 174.342 174.900 -0.414 0.000 1.337 93 G CA -0.668 43.973 45.100 -0.765 0.000 0.993 93 G HN 0.427 nan 8.290 nan 0.000 0.599 94 G N -1.444 107.169 108.800 -0.313 0.000 3.075 94 G HA2 0.511 4.470 3.960 -0.001 0.000 0.156 94 G HA3 0.511 4.470 3.960 -0.001 0.000 0.156 94 G C 1.137 175.923 174.900 -0.191 0.000 1.403 94 G CA 1.106 46.053 45.100 -0.254 0.000 1.033 94 G HN 1.032 nan 8.290 nan 0.000 0.589 95 Q N -0.600 119.244 119.800 0.073 0.000 2.077 95 Q HA -0.191 4.148 4.340 -0.001 0.000 0.206 95 Q C 2.569 178.622 176.000 0.089 0.000 0.989 95 Q CA 3.205 59.118 55.803 0.184 0.000 0.853 95 Q CB -0.637 28.211 28.738 0.184 0.000 0.907 95 Q HN 0.633 nan 8.270 nan 0.000 0.418 96 T N -0.550 114.017 114.554 0.021 0.000 2.708 96 T HA -0.187 4.162 4.350 -0.001 0.000 0.266 96 T C 1.820 176.511 174.700 -0.014 0.000 1.037 96 T CA 1.226 63.330 62.100 0.006 0.000 1.146 96 T CB -0.504 68.360 68.868 -0.007 0.000 0.865 96 T HN 0.269 nan 8.240 nan 0.000 0.435 97 L N 0.070 121.245 121.223 -0.080 0.000 2.046 97 L HA 0.061 4.401 4.340 -0.001 0.000 0.208 97 L C 2.407 179.265 176.870 -0.020 0.000 1.077 97 L CA 1.508 56.292 54.840 -0.094 0.000 0.747 97 L CB -1.154 40.799 42.059 -0.176 0.000 0.896 97 L HN 0.249 nan 8.230 nan 0.000 0.432 98 Y N 0.350 120.679 120.300 0.047 0.000 2.181 98 Y HA -0.220 4.330 4.550 -0.001 0.000 0.288 98 Y C 2.589 178.438 175.900 -0.085 0.000 1.146 98 Y CA 1.514 59.618 58.100 0.007 0.000 1.164 98 Y CB -0.772 37.690 38.460 0.003 0.000 0.982 98 Y HN 0.348 nan 8.280 nan 0.000 0.515 99 E N -0.078 120.171 120.200 0.082 0.000 2.110 99 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 99 E C 1.901 178.523 176.600 0.037 0.000 0.988 99 E CA 1.370 57.782 56.400 0.020 0.000 0.804 99 E CB -0.162 29.551 29.700 0.021 0.000 0.745 99 E HN 0.600 nan 8.360 nan 0.000 0.458 100 E N -0.455 119.773 120.200 0.047 0.000 2.274 100 E HA -0.077 4.272 4.350 -0.001 0.000 0.194 100 E C 1.558 178.207 176.600 0.082 0.000 0.996 100 E CA 0.656 57.087 56.400 0.052 0.000 0.840 100 E CB 0.231 29.950 29.700 0.032 0.000 0.772 100 E HN 0.199 nan 8.360 nan 0.000 0.491 101 M N -0.505 119.157 119.600 0.104 0.000 2.379 101 M HA 0.155 4.634 4.480 -0.001 0.000 0.265 101 M C 2.022 178.427 176.300 0.175 0.000 1.095 101 M CA 0.125 55.511 55.300 0.143 0.000 1.075 101 M CB -0.082 32.606 32.600 0.148 0.000 1.443 101 M HN 0.095 nan 8.290 nan 0.000 0.519 102 I N 1.993 122.648 120.570 0.143 0.000 2.248 102 I HA -0.317 3.853 4.170 -0.001 0.000 0.248 102 I C 0.893 177.150 176.117 0.234 0.000 1.107 102 I CA 1.972 63.364 61.300 0.155 0.000 1.373 102 I CB 0.000 38.001 38.000 0.001 0.000 1.055 102 I HN 0.271 nan 8.210 nan 0.000 0.418 103 D N 0.256 120.755 120.400 0.165 0.000 2.348 103 D HA -0.122 4.518 4.640 -0.001 0.000 0.216 103 D C 1.700 178.079 176.300 0.131 0.000 0.970 103 D CA 0.637 54.719 54.000 0.137 0.000 0.889 103 D CB 0.024 40.878 40.800 0.090 0.000 0.912 103 D HN 0.316 nan 8.370 nan 0.000 0.524 104 K N 0.344 120.848 120.400 0.173 0.000 2.399 104 K HA 0.147 4.466 4.320 -0.001 0.000 0.196 104 K C 0.675 177.394 176.600 0.199 0.000 1.103 104 K CA 0.085 56.478 56.287 0.178 0.000 0.986 104 K CB 0.657 33.308 32.500 0.252 0.000 0.952 104 K HN 0.232 nan 8.250 nan 0.000 0.541 105 V N 0.726 120.784 119.914 0.241 0.000 2.924 105 V HA 0.138 4.257 4.120 -0.001 0.000 0.305 105 V C 0.817 177.059 176.094 0.246 0.000 1.073 105 V CA -0.138 62.312 62.300 0.250 0.000 1.098 105 V CB 0.861 32.848 31.823 0.274 0.000 1.000 105 V HN 0.009 nan 8.190 nan 0.000 0.484 106 D N 0.975 121.492 120.400 0.195 0.000 2.194 106 D HA 0.093 4.732 4.640 -0.001 0.000 0.204 106 D C 0.085 176.537 176.300 0.252 0.000 0.964 106 D CA 1.434 55.528 54.000 0.156 0.000 0.846 106 D CB 0.261 41.117 40.800 0.093 0.000 0.962 106 D HN 0.817 nan 8.370 nan 0.000 0.490 107 D N -1.035 119.546 120.400 0.301 0.000 2.736 107 D HA 0.360 4.999 4.640 -0.001 0.000 0.223 107 D C -1.019 175.382 176.300 0.169 0.000 1.231 107 D CA -0.416 53.736 54.000 0.255 0.000 0.818 107 D CB 2.085 43.039 40.800 0.257 0.000 1.587 107 D HN -0.254 nan 8.370 nan 0.000 0.463 108 M N 2.267 121.856 119.600 -0.018 0.000 2.263 108 M HA 0.341 4.821 4.480 -0.001 0.000 0.295 108 M C -1.385 174.847 176.300 -0.113 0.000 1.028 108 M CA -0.759 54.471 55.300 -0.117 0.000 0.921 108 M CB 2.111 34.422 32.600 -0.482 0.000 1.601 108 M HN 0.294 nan 8.290 nan 0.000 0.440 109 Y N 3.885 124.270 120.300 0.142 0.000 2.417 109 Y HA 0.556 5.106 4.550 -0.001 0.000 0.336 109 Y C -0.208 175.722 175.900 0.050 0.000 0.961 109 Y CA -0.348 57.851 58.100 0.166 0.000 1.215 109 Y CB 0.722 39.300 38.460 0.197 0.000 1.120 109 Y HN 0.510 nan 8.280 nan 0.000 0.499 110 I N 3.162 123.775 120.570 0.072 0.000 2.406 110 I HA 0.299 4.468 4.170 -0.001 0.000 0.290 110 I C -0.380 175.676 176.117 -0.101 0.000 0.999 110 I CA -0.643 60.569 61.300 -0.146 0.000 1.124 110 I CB 1.909 39.716 38.000 -0.322 0.000 1.289 110 I HN 0.447 nan 8.210 nan 0.000 0.441 111 T N 5.713 120.166 114.554 -0.169 0.000 2.738 111 T HA 0.284 4.634 4.350 -0.001 0.000 0.298 111 T C 0.035 174.454 174.700 -0.469 0.000 0.962 111 T CA -0.405 61.525 62.100 -0.283 0.000 0.972 111 T CB 0.904 69.649 68.868 -0.206 0.000 0.928 111 T HN 0.177 nan 8.240 nan 0.000 0.474 112 V N 5.843 125.485 119.914 -0.454 0.000 2.427 112 V HA 0.218 4.338 4.120 -0.001 0.000 0.268 112 V C 0.415 176.266 176.094 -0.406 0.000 1.046 112 V CA -0.706 61.318 62.300 -0.460 0.000 0.970 112 V CB 0.207 31.872 31.823 -0.262 0.000 1.001 112 V HN 0.715 nan 8.190 nan 0.000 0.476 113 I N 5.131 125.412 120.570 -0.481 0.000 2.337 113 I HA 0.253 4.422 4.170 -0.001 0.000 0.291 113 I C 0.835 176.817 176.117 -0.224 0.000 1.046 113 I CA -0.163 60.840 61.300 -0.495 0.000 1.324 113 I CB 1.052 38.429 38.000 -1.039 0.000 1.409 113 I HN 0.612 nan 8.210 nan 0.000 0.494 114 E N 6.070 126.189 120.200 -0.135 0.000 2.392 114 E HA 0.376 4.725 4.350 -0.001 0.000 0.307 114 E C 0.554 177.151 176.600 -0.005 0.000 1.505 114 E CA -0.131 56.233 56.400 -0.060 0.000 1.716 114 E CB 0.554 30.210 29.700 -0.073 0.000 1.450 114 E HN 0.818 nan 8.360 nan 0.000 0.484 115 G N 0.457 109.292 108.800 0.060 0.000 2.708 115 G HA2 0.495 4.454 3.960 -0.001 0.000 0.289 115 G HA3 0.495 4.454 3.960 -0.001 0.000 0.289 115 G C -1.018 173.947 174.900 0.109 0.000 1.416 115 G CA -0.805 44.330 45.100 0.060 0.000 0.829 115 G HN -0.004 nan 8.290 nan 0.000 0.480 116 K N 0.696 121.058 120.400 -0.064 0.000 2.449 116 K HA 0.443 4.762 4.320 -0.001 0.000 0.257 116 K C -1.386 175.150 176.600 -0.107 0.000 0.989 116 K CA -0.246 56.052 56.287 0.018 0.000 0.916 116 K CB 1.517 34.014 32.500 -0.006 0.000 1.136 116 K HN 0.316 nan 8.250 nan 0.000 0.439 117 F N 0.941 120.930 119.950 0.065 0.000 2.483 117 F HA 0.413 4.940 4.527 -0.001 0.000 0.329 117 F C 0.889 176.667 175.800 -0.037 0.000 1.064 117 F CA -1.078 56.947 58.000 0.041 0.000 0.986 117 F CB 1.205 40.298 39.000 0.156 0.000 1.218 117 F HN 0.286 nan 8.300 nan 0.000 0.484 118 R N 1.029 121.538 120.500 0.014 0.000 2.401 118 R HA 0.516 4.855 4.340 -0.001 0.000 0.299 118 R C -0.380 175.807 176.300 -0.189 0.000 1.064 118 R CA 0.059 56.053 56.100 -0.178 0.000 1.000 118 R CB 0.059 30.070 30.300 -0.480 0.000 0.973 118 R HN 0.861 nan 8.270 nan 0.000 0.438 119 G N 1.894 110.688 108.800 -0.010 0.000 2.642 119 G HA2 0.256 4.216 3.960 -0.001 0.000 0.293 119 G HA3 0.256 4.216 3.960 -0.001 0.000 0.293 119 G C -0.915 174.159 174.900 0.289 0.000 1.341 119 G CA -0.611 44.534 45.100 0.075 0.000 0.916 119 G HN 0.749 nan 8.290 nan 0.000 0.474 120 D N -1.882 118.691 120.400 0.289 0.000 2.520 120 D HA 0.156 4.795 4.640 -0.001 0.000 0.223 120 D C 0.726 177.174 176.300 0.247 0.000 1.186 120 D CA 0.345 54.520 54.000 0.292 0.000 0.821 120 D CB 0.569 41.484 40.800 0.191 0.000 1.072 120 D HN 0.556 nan 8.370 nan 0.000 0.518 121 T N -2.271 112.341 114.554 0.097 0.000 2.916 121 T HA 0.699 5.048 4.350 -0.001 0.000 0.298 121 T C -1.022 173.670 174.700 -0.014 0.000 1.031 121 T CA -0.765 61.421 62.100 0.143 0.000 0.993 121 T CB 1.396 70.310 68.868 0.077 0.000 1.045 121 T HN -0.045 nan 8.240 nan 0.000 0.454 122 F N 1.294 121.336 119.950 0.154 0.000 2.578 122 F HA 0.630 5.156 4.527 -0.001 0.000 0.311 122 F C -0.413 175.520 175.800 0.222 0.000 1.094 122 F CA -1.406 56.698 58.000 0.173 0.000 0.923 122 F CB 1.937 41.004 39.000 0.113 0.000 1.230 122 F HN 0.700 nan 8.300 nan 0.000 0.450 123 F N 5.738 125.817 119.950 0.216 0.000 2.429 123 F HA 0.416 4.942 4.527 -0.002 0.000 0.348 123 F C -1.986 173.886 175.800 0.120 0.000 1.109 123 F CA -2.404 55.658 58.000 0.104 0.000 1.232 123 F CB 0.555 39.514 39.000 -0.067 0.000 1.157 123 F HN 0.147 nan 8.300 nan 0.000 0.564 124 P HA 0.127 nan 4.420 nan 0.000 0.269 124 P C -2.719 174.544 177.300 -0.060 0.000 1.209 124 P CA -1.126 61.846 63.100 -0.213 0.000 0.776 124 P CB -0.135 31.397 31.700 -0.280 0.000 0.876 125 P HA 0.074 nan 4.420 nan 0.000 0.267 125 P C -0.952 176.416 177.300 0.113 0.000 1.200 125 P CA 0.646 63.751 63.100 0.008 0.000 0.772 125 P CB -0.074 31.610 31.700 -0.027 0.000 0.855 126 Y N -1.864 118.429 120.300 -0.013 0.000 2.609 126 Y HA 0.748 5.298 4.550 -0.001 0.000 0.336 126 Y C -0.890 175.007 175.900 -0.006 0.000 1.129 126 Y CA -1.209 56.904 58.100 0.021 0.000 1.040 126 Y CB 0.818 39.261 38.460 -0.029 0.000 1.310 126 Y HN 0.372 nan 8.280 nan 0.000 0.460 127 T N -1.269 113.395 114.554 0.183 0.000 2.863 127 T HA 0.424 4.773 4.350 -0.001 0.000 0.285 127 T C -0.355 174.483 174.700 0.230 0.000 1.009 127 T CA -0.652 61.511 62.100 0.105 0.000 0.989 127 T CB 0.981 69.922 68.868 0.122 0.000 1.004 127 T HN 0.591 nan 8.240 nan 0.000 0.455 128 F N 0.601 120.713 119.950 0.271 0.000 2.722 128 F HA 0.105 4.631 4.527 -0.002 0.000 0.298 128 F C 2.385 178.302 175.800 0.195 0.000 1.175 128 F CA 0.395 58.566 58.000 0.285 0.000 1.462 128 F CB -0.249 38.862 39.000 0.184 0.000 1.111 128 F HN 0.805 nan 8.300 nan 0.000 0.592 129 E N 0.549 120.913 120.200 0.272 0.000 2.153 129 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 129 E C 0.897 177.543 176.600 0.076 0.000 0.988 129 E CA 1.567 58.056 56.400 0.148 0.000 0.811 129 E CB 0.006 29.768 29.700 0.103 0.000 0.746 129 E HN 0.311 nan 8.360 nan 0.000 0.466 130 D N -1.117 119.319 120.400 0.060 0.000 2.367 130 D HA 0.056 4.696 4.640 -0.001 0.000 0.207 130 D C -0.687 175.331 176.300 -0.469 0.000 1.034 130 D CA 0.332 54.192 54.000 -0.234 0.000 0.861 130 D CB 0.085 40.681 40.800 -0.340 0.000 0.943 130 D HN 0.146 nan 8.370 nan 0.000 0.515 131 W N 1.409 122.756 121.300 0.079 0.000 2.781 131 W HA 0.323 4.983 4.660 0.000 0.000 0.333 131 W C -0.029 176.581 176.519 0.152 0.000 1.047 131 W CA -1.054 56.336 57.345 0.076 0.000 1.236 131 W CB 1.193 30.666 29.460 0.020 0.000 1.394 131 W HN -0.313 nan 8.180 nan 0.000 0.466 132 E N 1.819 122.187 120.200 0.280 0.000 2.283 132 E HA 0.390 4.740 4.350 -0.001 0.000 0.278 132 E C -0.835 175.883 176.600 0.197 0.000 1.027 132 E CA -0.472 56.044 56.400 0.194 0.000 0.843 132 E CB 1.086 30.836 29.700 0.083 0.000 1.062 132 E HN 0.293 nan 8.360 nan 0.000 0.401 133 V N 5.598 125.616 119.914 0.174 0.000 2.352 133 V HA 0.113 4.233 4.120 -0.001 0.000 0.253 133 V C 1.112 177.237 176.094 0.053 0.000 1.083 133 V CA 0.573 62.950 62.300 0.128 0.000 0.993 133 V CB -0.046 31.828 31.823 0.085 0.000 1.111 133 V HN 0.909 nan 8.190 nan 0.000 0.490 134 A N 4.492 127.309 122.820 -0.006 0.000 1.929 134 A HA 0.133 4.452 4.320 -0.001 0.000 0.216 134 A C 1.138 178.760 177.584 0.065 0.000 1.176 134 A CA 1.264 53.287 52.037 -0.025 0.000 0.628 134 A CB 0.014 18.888 19.000 -0.210 0.000 0.816 134 A HN 0.975 nan 8.150 nan 0.000 0.444 135 S N -2.548 113.215 115.700 0.105 0.000 2.547 135 S HA 0.588 5.057 4.470 -0.001 0.000 0.270 135 S C -0.794 173.881 174.600 0.126 0.000 1.150 135 S CA 0.092 58.368 58.200 0.128 0.000 0.850 135 S CB 1.376 64.684 63.200 0.179 0.000 1.118 135 S HN 0.756 nan 8.310 nan 0.000 0.461 136 S N 1.054 116.810 115.700 0.094 0.000 2.776 136 S HA 0.625 5.094 4.470 -0.001 0.000 0.284 136 S C -1.623 173.015 174.600 0.063 0.000 1.160 136 S CA -0.465 57.779 58.200 0.072 0.000 1.051 136 S CB 0.740 63.955 63.200 0.024 0.000 1.037 136 S HN 0.972 nan 8.310 nan 0.000 0.485 137 V N 5.071 125.042 119.914 0.094 0.000 2.443 137 V HA 0.440 4.560 4.120 -0.001 0.000 0.293 137 V C 0.017 176.138 176.094 0.045 0.000 1.021 137 V CA -0.819 61.541 62.300 0.100 0.000 0.848 137 V CB 1.638 33.564 31.823 0.172 0.000 0.998 137 V HN 0.869 nan 8.190 nan 0.000 0.424 138 E N 2.861 123.037 120.200 -0.040 0.000 2.376 138 E HA 0.294 4.643 4.350 -0.001 0.000 0.266 138 E C 0.692 177.181 176.600 -0.186 0.000 1.009 138 E CA 0.042 56.346 56.400 -0.160 0.000 0.902 138 E CB 1.144 30.764 29.700 -0.132 0.000 0.972 138 E HN 0.867 nan 8.360 nan 0.000 0.439 139 G N 3.316 111.807 108.800 -0.514 0.000 2.483 139 G HA2 0.040 3.999 3.960 -0.001 0.000 0.248 139 G HA3 0.040 3.999 3.960 -0.001 0.000 0.248 139 G C -0.151 174.502 174.900 -0.411 0.000 1.248 139 G CA -0.572 44.158 45.100 -0.616 0.000 0.838 139 G HN 0.294 nan 8.290 nan 0.000 0.566 140 K N 1.614 121.953 120.400 -0.100 0.000 2.297 140 K HA 0.209 4.528 4.320 -0.001 0.000 0.286 140 K C 0.381 176.992 176.600 0.018 0.000 1.053 140 K CA -0.204 56.065 56.287 -0.031 0.000 0.940 140 K CB 1.678 34.195 32.500 0.028 0.000 1.019 140 K HN 0.297 nan 8.250 nan 0.000 0.475 141 L N 2.143 123.363 121.223 -0.005 0.000 2.417 141 L HA 0.199 4.538 4.340 -0.001 0.000 0.268 141 L C 0.230 177.124 176.870 0.040 0.000 1.158 141 L CA 0.146 55.006 54.840 0.034 0.000 0.819 141 L CB 0.635 42.699 42.059 0.007 0.000 1.112 141 L HN 0.684 nan 8.230 nan 0.000 0.458 142 D N -1.025 119.406 120.400 0.051 0.000 2.622 142 D HA 0.180 4.819 4.640 -0.001 0.000 0.255 142 D C 0.165 176.492 176.300 0.045 0.000 1.246 142 D CA -0.463 53.566 54.000 0.047 0.000 0.795 142 D CB 1.377 42.212 40.800 0.058 0.000 1.369 142 D HN 0.460 nan 8.370 nan 0.000 0.425 143 E N 0.241 120.466 120.200 0.041 0.000 2.110 143 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 143 E C 0.997 177.631 176.600 0.057 0.000 0.988 143 E CA 1.208 57.634 56.400 0.044 0.000 0.804 143 E CB 0.107 29.830 29.700 0.038 0.000 0.745 143 E HN 0.272 nan 8.360 nan 0.000 0.458 144 K N -0.094 120.340 120.400 0.057 0.000 2.361 144 K HA 0.164 4.484 4.320 -0.001 0.000 0.194 144 K C -0.098 176.521 176.600 0.032 0.000 1.032 144 K CA 0.108 56.436 56.287 0.067 0.000 1.048 144 K CB 0.458 32.992 32.500 0.058 0.000 0.842 144 K HN 0.019 nan 8.250 nan 0.000 0.526 145 N N 1.078 119.798 118.700 0.033 0.000 2.623 145 N HA 0.063 4.802 4.740 -0.001 0.000 0.256 145 N C -0.443 175.106 175.510 0.064 0.000 1.045 145 N CA 0.027 53.089 53.050 0.020 0.000 0.863 145 N CB 1.920 40.437 38.487 0.049 0.000 1.182 145 N HN 0.034 nan 8.380 nan 0.000 0.523 146 T N -2.171 112.420 114.554 0.061 0.000 3.044 146 T HA 0.334 4.683 4.350 -0.001 0.000 0.260 146 T C 0.705 175.447 174.700 0.069 0.000 1.019 146 T CA 0.006 62.146 62.100 0.067 0.000 0.921 146 T CB 0.166 69.075 68.868 0.068 0.000 1.053 146 T HN 0.268 nan 8.240 nan 0.000 0.533 147 I N 2.271 122.886 120.570 0.075 0.000 2.336 147 I HA 0.444 4.613 4.170 -0.001 0.000 0.292 147 I C -2.759 173.425 176.117 0.110 0.000 0.991 147 I CA -3.027 58.318 61.300 0.074 0.000 1.227 147 I CB 1.375 39.414 38.000 0.064 0.000 1.366 147 I HN -0.192 nan 8.210 nan 0.000 0.466 148 P HA 0.128 nan 4.420 nan 0.000 0.268 148 P C -1.100 176.179 177.300 -0.035 0.000 1.205 148 P CA 0.380 63.467 63.100 -0.021 0.000 0.771 148 P CB 0.402 32.062 31.700 -0.067 0.000 0.858 149 H N -0.963 117.940 119.070 -0.280 0.000 3.046 149 H HA 0.572 5.127 4.556 -0.001 0.000 0.363 149 H C -1.468 173.550 175.328 -0.517 0.000 1.203 149 H CA -0.867 54.919 56.048 -0.437 0.000 1.169 149 H CB 0.729 30.159 29.762 -0.554 0.000 1.851 149 H HN 0.151 nan 8.280 nan 0.000 0.546 150 T N 2.661 116.906 114.554 -0.514 0.000 2.879 150 T HA 0.369 4.718 4.350 -0.001 0.000 0.290 150 T C -0.666 173.725 174.700 -0.514 0.000 0.993 150 T CA -0.559 61.257 62.100 -0.473 0.000 0.975 150 T CB 0.615 69.338 68.868 -0.241 0.000 0.981 150 T HN 0.315 nan 8.240 nan 0.000 0.439 151 F N 3.139 123.003 119.950 -0.142 0.000 2.413 151 F HA 0.464 4.990 4.527 -0.001 0.000 0.359 151 F C 0.274 176.055 175.800 -0.031 0.000 1.122 151 F CA -1.012 56.893 58.000 -0.158 0.000 1.160 151 F CB 0.283 39.123 39.000 -0.266 0.000 1.146 151 F HN 0.198 nan 8.300 nan 0.000 0.514 152 L N 3.935 125.245 121.223 0.145 0.000 2.317 152 L HA 0.411 4.751 4.340 -0.001 0.000 0.281 152 L C -0.256 176.738 176.870 0.206 0.000 1.024 152 L CA -0.650 54.281 54.840 0.151 0.000 0.810 152 L CB 1.678 43.804 42.059 0.111 0.000 1.240 152 L HN 0.628 nan 8.230 nan 0.000 0.427 153 H N 4.289 123.392 119.070 0.055 0.000 2.595 153 H HA 0.413 4.968 4.556 -0.001 0.000 0.313 153 H C -1.451 173.846 175.328 -0.051 0.000 1.023 153 H CA -1.010 54.976 56.048 -0.102 0.000 1.218 153 H CB 1.375 31.082 29.762 -0.091 0.000 1.403 153 H HN 0.275 nan 8.280 nan 0.000 0.477 154 L N 6.870 128.015 121.223 -0.131 0.000 2.322 154 L HA 0.414 4.754 4.340 -0.001 0.000 0.281 154 L C -0.268 176.605 176.870 0.005 0.000 1.014 154 L CA -0.551 54.263 54.840 -0.043 0.000 0.815 154 L CB 1.441 43.444 42.059 -0.095 0.000 1.247 154 L HN 0.604 nan 8.230 nan 0.000 0.421 155 I N 2.742 123.380 120.570 0.114 0.000 2.433 155 I HA 0.436 4.605 4.170 -0.001 0.000 0.292 155 I C 0.396 176.630 176.117 0.195 0.000 1.001 155 I CA -0.957 60.425 61.300 0.136 0.000 1.119 155 I CB 1.801 39.761 38.000 -0.066 0.000 1.289 155 I HN 0.521 nan 8.210 nan 0.000 0.438 156 R N 5.549 126.058 120.500 0.015 0.000 2.484 156 R HA 0.094 4.433 4.340 -0.001 0.000 0.293 156 R C -0.071 176.066 176.300 -0.271 0.000 1.023 156 R CA 0.148 55.943 56.100 -0.509 0.000 1.037 156 R CB 0.559 30.525 30.300 -0.557 0.000 0.951 156 R HN 0.572 nan 8.270 nan 0.000 0.418 157 K N 0.000 120.221 120.400 -0.298 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.190 56.287 -0.161 0.000 0.838 157 K CB 0.000 32.426 32.500 -0.124 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543