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 3l6f_1_B DATA FIRST_RESID 0 DATA SEQUENCE MGDTRPRFLW QLKFEcHFFN GTERVRLLER CIYNQEESVR FDSDVGEYRA DATA SEQUENCE VTELGRPDAE YWNSQKDLLE QRRAAVDTYc RHNYGVGESF TVQRRVEPKV DATA SEQUENCE TVYPSKTQPL QHHNLLVcSV SGFYPGSIEV RWFRNGQEEK AGVVSTGLIQ DATA SEQUENCE NGDWTFQTLV MLETVPRSGE VYTcQVEHPS VTSPLTVEWR A 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.004 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 1 G N -1.005 107.794 108.800 -0.002 0.000 2.890 1 G HA2 0.611 4.528 3.960 -0.072 0.000 0.189 1 G HA3 0.611 4.528 3.960 -0.072 0.000 0.189 1 G C -0.682 174.217 174.900 -0.002 0.000 1.342 1 G CA -0.046 45.053 45.100 -0.001 0.000 1.026 1 G HN 0.948 nan 8.290 nan 0.000 0.579 2 D N -0.621 119.780 120.400 0.001 0.000 3.437 2 D HA -0.167 4.430 4.640 -0.072 0.000 0.243 2 D C 1.085 177.383 176.300 -0.004 0.000 1.104 2 D CA 1.034 55.035 54.000 0.002 0.000 1.009 2 D CB -1.169 39.634 40.800 0.005 0.000 0.937 2 D HN 0.614 nan 8.370 nan 0.000 0.417 3 T N 0.039 114.590 114.554 -0.004 0.000 3.235 3 T HA 0.197 4.504 4.350 -0.072 0.000 0.251 3 T C 1.123 175.815 174.700 -0.014 0.000 1.060 3 T CA -0.407 61.685 62.100 -0.013 0.000 0.949 3 T CB 0.006 68.867 68.868 -0.011 0.000 1.020 3 T HN 0.301 nan 8.240 nan 0.000 0.564 4 R N 2.879 123.378 120.500 -0.003 0.000 2.698 4 R HA 0.193 4.490 4.340 -0.072 0.000 0.266 4 R C -2.025 174.257 176.300 -0.030 0.000 1.026 4 R CA -1.146 54.960 56.100 0.009 0.000 1.102 4 R CB -0.033 30.287 30.300 0.034 0.000 0.978 4 R HN 0.328 nan 8.270 nan 0.000 0.436 5 P HA 0.077 nan 4.420 nan 0.000 0.268 5 P C -0.814 176.268 177.300 -0.363 0.000 1.205 5 P CA -0.042 62.930 63.100 -0.214 0.000 0.771 5 P CB 0.830 32.431 31.700 -0.166 0.000 0.858 6 R N 1.956 122.146 120.500 -0.516 0.000 2.604 6 R HA 0.660 4.957 4.340 -0.072 0.000 0.287 6 R C -0.770 175.054 176.300 -0.793 0.000 0.970 6 R CA -0.499 55.347 56.100 -0.423 0.000 0.946 6 R CB 0.574 30.753 30.300 -0.200 0.000 1.127 6 R HN 0.378 nan 8.270 nan 0.000 0.473 7 F N 2.754 122.709 119.950 0.009 0.000 2.539 7 F HA 0.446 4.954 4.527 -0.031 0.000 0.328 7 F C -0.745 175.068 175.800 0.023 0.000 1.148 7 F CA -0.876 57.127 58.000 0.004 0.000 0.940 7 F CB 1.435 40.502 39.000 0.111 0.000 1.194 7 F HN 0.147 nan 8.300 nan 0.000 0.438 8 L N 4.431 125.685 121.223 0.052 0.000 2.346 8 L HA 0.609 4.906 4.340 -0.072 0.000 0.274 8 L C -1.627 175.392 176.870 0.248 0.000 1.007 8 L CA -0.707 54.197 54.840 0.107 0.000 0.818 8 L CB 1.998 44.056 42.059 -0.003 0.000 1.284 8 L HN 0.751 nan 8.230 nan 0.000 0.424 9 W N 6.323 127.682 121.300 0.097 0.000 2.900 9 W HA 0.494 5.131 4.660 -0.040 0.000 0.336 9 W C -1.772 174.808 176.519 0.101 0.000 1.064 9 W CA -0.537 56.898 57.345 0.150 0.000 1.237 9 W CB 1.960 31.538 29.460 0.196 0.000 1.391 9 W HN 0.573 nan 8.180 nan 0.000 0.468 10 Q N 4.422 123.933 119.800 -0.482 0.000 2.365 10 Q HA 0.509 4.806 4.340 -0.072 0.000 0.269 10 Q C -1.483 174.104 176.000 -0.688 0.000 1.061 10 Q CA -1.168 54.384 55.803 -0.418 0.000 0.816 10 Q CB 3.429 32.026 28.738 -0.235 0.000 1.325 10 Q HN 0.401 nan 8.270 nan 0.000 0.446 11 L N 1.971 122.958 121.223 -0.394 0.000 2.381 11 L HA 0.526 4.823 4.340 -0.072 0.000 0.274 11 L C -1.640 175.067 176.870 -0.272 0.000 0.988 11 L CA -0.085 54.535 54.840 -0.365 0.000 0.824 11 L CB 1.480 43.450 42.059 -0.149 0.000 1.263 11 L HN 0.462 nan 8.230 nan 0.000 0.410 12 K N 5.052 125.222 120.400 -0.384 0.000 2.427 12 K HA 0.580 4.857 4.320 -0.072 0.000 0.252 12 K C -1.725 174.665 176.600 -0.350 0.000 0.931 12 K CA -0.319 55.840 56.287 -0.214 0.000 0.793 12 K CB 2.094 34.533 32.500 -0.103 0.000 1.211 12 K HN 0.377 nan 8.250 nan 0.000 0.426 13 F N 1.911 121.912 119.950 0.085 0.000 2.445 13 F HA 0.272 4.756 4.527 -0.073 0.000 0.348 13 F C -0.015 175.893 175.800 0.179 0.000 1.125 13 F CA -0.717 57.364 58.000 0.135 0.000 0.983 13 F CB 1.611 40.693 39.000 0.137 0.000 1.198 13 F HN 0.302 nan 8.300 nan 0.000 0.436 14 E N 2.670 123.048 120.200 0.298 0.000 2.156 14 E HA 0.427 4.734 4.350 -0.072 0.000 0.279 14 E C -1.182 175.524 176.600 0.177 0.000 0.965 14 E CA -0.654 55.850 56.400 0.173 0.000 0.789 14 E CB 1.547 31.342 29.700 0.158 0.000 1.098 14 E HN 0.459 nan 8.360 nan 0.000 0.397 15 c N 3.911 122.521 118.600 0.017 0.000 2.251 15 c HA 0.281 4.808 4.570 -0.072 0.000 0.323 15 c C -0.152 173.682 174.090 -0.427 0.000 1.241 15 c CA -0.678 55.563 56.329 -0.147 0.000 1.601 15 c CB -0.579 41.850 42.510 -0.136 0.000 2.251 15 c HN 0.683 nan 8.230 nan 0.000 0.488 16 H N 2.794 121.632 119.070 -0.387 0.000 2.519 16 H HA 0.397 4.910 4.556 -0.072 0.000 0.316 16 H C -0.906 174.124 175.328 -0.497 0.000 1.065 16 H CA -0.036 55.833 56.048 -0.299 0.000 1.264 16 H CB 1.067 30.809 29.762 -0.033 0.000 1.413 16 H HN 0.509 nan 8.280 nan 0.000 0.465 17 F N 2.826 122.713 119.950 -0.104 0.000 2.469 17 F HA 0.356 4.840 4.527 -0.072 0.000 0.332 17 F C -0.436 175.152 175.800 -0.352 0.000 1.103 17 F CA -0.853 57.090 58.000 -0.094 0.000 0.979 17 F CB 1.119 40.080 39.000 -0.065 0.000 1.137 17 F HN 0.329 nan 8.300 nan 0.000 0.463 18 F N 1.052 121.099 119.950 0.162 0.000 2.518 18 F HA 0.327 4.810 4.527 -0.072 0.000 0.323 18 F C 0.295 176.133 175.800 0.063 0.000 1.129 18 F CA -1.627 56.432 58.000 0.098 0.000 0.920 18 F CB 1.611 40.643 39.000 0.053 0.000 1.160 18 F HN 0.664 nan 8.300 nan 0.000 0.440 19 N N 2.693 121.508 118.700 0.190 0.000 2.641 19 N HA -0.177 4.520 4.740 -0.072 0.000 0.267 19 N C 0.708 176.259 175.510 0.069 0.000 1.087 19 N CA 0.321 53.439 53.050 0.114 0.000 0.731 19 N CB -0.619 37.932 38.487 0.108 0.000 0.886 19 N HN 1.265 nan 8.380 nan 0.000 0.547 20 G N 1.206 110.034 108.800 0.047 0.000 2.565 20 G HA2 -0.415 3.502 3.960 -0.072 0.000 0.295 20 G HA3 -0.415 3.502 3.960 -0.072 0.000 0.295 20 G C 0.438 175.202 174.900 -0.227 0.000 1.165 20 G CA 1.297 46.366 45.100 -0.053 0.000 0.977 20 G HN 1.258 nan 8.290 nan 0.000 0.546 21 T N -1.197 113.226 114.554 -0.219 0.000 3.252 21 T HA 0.540 4.847 4.350 -0.072 0.000 0.286 21 T C 1.377 176.075 174.700 -0.003 0.000 1.013 21 T CA 1.070 63.084 62.100 -0.143 0.000 0.914 21 T CB 0.724 69.446 68.868 -0.243 0.000 1.131 21 T HN 1.011 nan 8.240 nan 0.000 0.529 22 E N 1.620 121.835 120.200 0.025 0.000 2.106 22 E HA -0.066 4.241 4.350 -0.072 0.000 0.192 22 E C 1.256 177.886 176.600 0.051 0.000 0.984 22 E CA 0.337 56.758 56.400 0.035 0.000 0.806 22 E CB 0.138 29.860 29.700 0.037 0.000 0.750 22 E HN 0.435 nan 8.360 nan 0.000 0.458 23 R N 0.746 121.309 120.500 0.105 0.000 2.451 23 R HA 0.448 4.745 4.340 -0.072 0.000 0.307 23 R C -1.887 174.530 176.300 0.194 0.000 0.965 23 R CA -0.581 55.578 56.100 0.098 0.000 0.865 23 R CB 1.925 32.238 30.300 0.022 0.000 1.174 23 R HN 0.029 nan 8.270 nan 0.000 0.455 24 V N 4.588 124.555 119.914 0.089 0.000 2.656 24 V HA 0.567 4.644 4.120 -0.072 0.000 0.307 24 V C -0.628 175.474 176.094 0.013 0.000 1.051 24 V CA -0.880 61.429 62.300 0.016 0.000 0.893 24 V CB 1.908 33.709 31.823 -0.036 0.000 0.999 24 V HN 0.726 nan 8.190 nan 0.000 0.426 25 R N 3.605 124.118 120.500 0.022 0.000 2.532 25 R HA 0.713 5.010 4.340 -0.072 0.000 0.297 25 R C -1.889 174.469 176.300 0.096 0.000 0.984 25 R CA -0.728 55.403 56.100 0.051 0.000 0.884 25 R CB 1.791 32.118 30.300 0.044 0.000 1.182 25 R HN 0.626 nan 8.270 nan 0.000 0.442 26 L N 5.361 126.666 121.223 0.137 0.000 2.272 26 L HA 0.478 4.775 4.340 -0.072 0.000 0.289 26 L C -1.680 175.338 176.870 0.246 0.000 1.032 26 L CA -0.571 54.406 54.840 0.228 0.000 0.810 26 L CB 1.434 43.654 42.059 0.268 0.000 1.205 26 L HN 0.661 nan 8.230 nan 0.000 0.422 27 L N 5.184 126.569 121.223 0.270 0.000 2.353 27 L HA 0.500 4.797 4.340 -0.072 0.000 0.270 27 L C -0.552 176.436 176.870 0.196 0.000 1.003 27 L CA -0.072 54.892 54.840 0.206 0.000 0.862 27 L CB 1.232 43.390 42.059 0.166 0.000 1.221 27 L HN 0.789 nan 8.230 nan 0.000 0.430 28 E N 5.589 125.899 120.200 0.182 0.000 2.197 28 E HA 0.564 4.871 4.350 -0.072 0.000 0.281 28 E C -1.025 175.570 176.600 -0.007 0.000 0.995 28 E CA -0.642 55.766 56.400 0.012 0.000 0.808 28 E CB 0.747 30.484 29.700 0.061 0.000 1.093 28 E HN 0.646 nan 8.360 nan 0.000 0.394 29 R N 2.930 123.347 120.500 -0.139 0.000 2.604 29 R HA 0.527 4.824 4.340 -0.072 0.000 0.281 29 R C -1.326 174.865 176.300 -0.182 0.000 1.020 29 R CA -0.840 55.215 56.100 -0.075 0.000 0.899 29 R CB 0.911 31.190 30.300 -0.034 0.000 1.205 29 R HN 0.351 nan 8.270 nan 0.000 0.450 30 C N 3.198 122.423 119.300 -0.124 0.000 2.329 30 C HA 0.637 5.054 4.460 -0.072 0.000 0.329 30 C C -0.281 174.511 174.990 -0.331 0.000 1.275 30 C CA -0.539 58.272 59.018 -0.346 0.000 1.726 30 C CB -0.008 27.691 27.740 -0.067 0.000 2.291 30 C HN 0.711 nan 8.230 nan 0.000 0.514 31 I N 3.036 123.281 120.570 -0.542 0.000 2.478 31 I HA 0.278 4.405 4.170 -0.072 0.000 0.287 31 I C -0.631 175.433 176.117 -0.088 0.000 1.042 31 I CA -0.363 60.805 61.300 -0.219 0.000 1.067 31 I CB 0.866 38.772 38.000 -0.157 0.000 1.233 31 I HN 0.644 nan 8.210 nan 0.000 0.431 32 Y N 7.756 128.108 120.300 0.086 0.000 2.353 32 Y HA 0.374 4.879 4.550 -0.074 0.000 0.340 32 Y C 0.943 176.944 175.900 0.168 0.000 0.972 32 Y CA 0.108 58.386 58.100 0.297 0.000 1.157 32 Y CB 0.321 39.011 38.460 0.384 0.000 1.157 32 Y HN 0.776 nan 8.280 nan 0.000 0.495 33 N N 2.738 121.226 118.700 -0.352 0.000 1.911 33 N HA -0.381 4.316 4.740 -0.072 0.000 0.160 33 N C 0.396 175.831 175.510 -0.125 0.000 0.585 33 N CA 2.201 55.062 53.050 -0.314 0.000 1.293 33 N CB -0.685 37.534 38.487 -0.447 0.000 1.355 33 N HN 0.857 nan 8.380 nan 0.000 0.425 34 Q N 1.316 121.068 119.800 -0.081 0.000 2.217 34 Q HA 0.190 4.487 4.340 -0.072 0.000 0.217 34 Q C -0.229 175.774 176.000 0.005 0.000 0.844 34 Q CA -0.003 55.779 55.803 -0.034 0.000 0.957 34 Q CB 0.758 29.479 28.738 -0.029 0.000 1.127 34 Q HN 0.440 nan 8.270 nan 0.000 0.503 35 E N 2.004 122.231 120.200 0.045 0.000 2.134 35 E HA 0.093 4.400 4.350 -0.072 0.000 0.278 35 E C -1.005 175.650 176.600 0.091 0.000 0.959 35 E CA -0.208 56.241 56.400 0.082 0.000 0.783 35 E CB 0.911 30.690 29.700 0.132 0.000 1.095 35 E HN 0.052 nan 8.360 nan 0.000 0.399 36 E N 3.112 123.345 120.200 0.055 0.000 2.257 36 E HA 0.019 4.326 4.350 -0.072 0.000 0.278 36 E C 0.199 176.848 176.600 0.081 0.000 1.049 36 E CA 0.096 56.521 56.400 0.042 0.000 0.876 36 E CB 0.700 30.415 29.700 0.024 0.000 1.035 36 E HN 0.632 nan 8.360 nan 0.000 0.419 37 S N 3.127 118.893 115.700 0.111 0.000 2.514 37 S HA 0.150 4.577 4.470 -0.072 0.000 0.223 37 S C 0.348 175.030 174.600 0.136 0.000 1.046 37 S CA -0.152 58.131 58.200 0.138 0.000 0.914 37 S CB 0.993 64.316 63.200 0.205 0.000 0.807 37 S HN 0.317 nan 8.310 nan 0.000 0.497 38 V N 1.760 121.772 119.914 0.162 0.000 3.147 38 V HA 0.761 4.838 4.120 -0.072 0.000 0.299 38 V C -2.027 174.218 176.094 0.252 0.000 1.302 38 V CA -0.987 61.442 62.300 0.216 0.000 1.015 38 V CB 2.299 34.277 31.823 0.258 0.000 1.086 38 V HN 0.808 nan 8.190 nan 0.000 0.437 39 R N 3.934 124.610 120.500 0.293 0.000 2.734 39 R HA 0.731 5.028 4.340 -0.072 0.000 0.271 39 R C -2.239 174.255 176.300 0.324 0.000 1.021 39 R CA -0.736 55.527 56.100 0.272 0.000 0.893 39 R CB 1.859 32.239 30.300 0.132 0.000 1.244 39 R HN 0.760 nan 8.270 nan 0.000 0.464 40 F N 1.846 121.824 119.950 0.046 0.000 2.577 40 F HA 0.372 4.856 4.527 -0.072 0.000 0.344 40 F C -1.411 174.335 175.800 -0.089 0.000 1.145 40 F CA -0.939 56.959 58.000 -0.169 0.000 0.996 40 F CB 1.725 40.377 39.000 -0.579 0.000 1.248 40 F HN 0.638 nan 8.300 nan 0.000 0.447 41 D N 3.381 123.537 120.400 -0.407 0.000 2.280 41 D HA 0.154 4.751 4.640 -0.072 0.000 0.236 41 D C 1.049 177.074 176.300 -0.458 0.000 1.082 41 D CA 0.143 53.992 54.000 -0.252 0.000 0.834 41 D CB 1.986 42.672 40.800 -0.190 0.000 1.100 41 D HN 0.599 nan 8.370 nan 0.000 0.486 42 S N 2.835 118.457 115.700 -0.130 0.000 2.419 42 S HA -0.208 4.219 4.470 -0.072 0.000 0.235 42 S C 1.023 175.544 174.600 -0.132 0.000 1.019 42 S CA 0.879 59.057 58.200 -0.037 0.000 0.982 42 S CB 0.016 63.294 63.200 0.129 0.000 0.789 42 S HN 0.457 nan 8.310 nan 0.000 0.490 43 D N 0.651 120.967 120.400 -0.140 0.000 2.371 43 D HA 0.126 4.723 4.640 -0.072 0.000 0.221 43 D C 1.610 177.816 176.300 -0.157 0.000 0.986 43 D CA 0.350 54.273 54.000 -0.127 0.000 0.899 43 D CB 0.186 40.916 40.800 -0.116 0.000 0.902 43 D HN 0.416 nan 8.370 nan 0.000 0.530 44 V N -1.005 118.763 119.914 -0.244 0.000 3.212 44 V HA 0.245 4.322 4.120 -0.072 0.000 0.244 44 V C 1.897 177.826 176.094 -0.275 0.000 1.151 44 V CA 0.946 63.103 62.300 -0.239 0.000 1.119 44 V CB 0.561 32.233 31.823 -0.253 0.000 0.838 44 V HN 0.294 nan 8.190 nan 0.000 0.470 45 G N 1.383 109.912 108.800 -0.452 0.000 2.217 45 G HA2 -0.243 3.674 3.960 -0.072 0.000 0.246 45 G HA3 -0.243 3.674 3.960 -0.072 0.000 0.246 45 G C 0.160 174.880 174.900 -0.300 0.000 0.990 45 G CA 0.477 45.386 45.100 -0.318 0.000 0.627 45 G HN 0.731 nan 8.290 nan 0.000 0.522 46 E N -1.023 118.910 120.200 -0.445 0.000 2.433 46 E HA 0.636 4.943 4.350 -0.072 0.000 0.278 46 E C -0.880 175.642 176.600 -0.131 0.000 0.976 46 E CA -1.424 54.901 56.400 -0.125 0.000 0.793 46 E CB 0.862 30.584 29.700 0.036 0.000 1.311 46 E HN 0.142 nan 8.360 nan 0.000 0.460 47 Y N 0.838 121.282 120.300 0.241 0.000 2.511 47 Y HA 0.237 4.747 4.550 -0.067 0.000 0.332 47 Y C 0.460 176.440 175.900 0.132 0.000 1.177 47 Y CA 0.145 58.406 58.100 0.267 0.000 1.422 47 Y CB 0.665 39.369 38.460 0.406 0.000 1.271 47 Y HN 0.193 nan 8.280 nan 0.000 0.550 48 R N 1.719 122.379 120.500 0.266 0.000 2.628 48 R HA 0.604 4.901 4.340 -0.072 0.000 0.288 48 R C -0.953 175.440 176.300 0.154 0.000 0.980 48 R CA -1.241 54.948 56.100 0.149 0.000 0.891 48 R CB 1.846 32.183 30.300 0.062 0.000 1.188 48 R HN 0.724 nan 8.270 nan 0.000 0.450 49 A N 2.337 125.222 122.820 0.108 0.000 2.409 49 A HA 0.299 4.576 4.320 -0.072 0.000 0.262 49 A C 1.034 178.660 177.584 0.071 0.000 1.113 49 A CA -0.382 51.706 52.037 0.085 0.000 0.790 49 A CB 0.487 19.516 19.000 0.049 0.000 1.046 49 A HN 0.500 nan 8.150 nan 0.000 0.496 50 V N 2.234 122.194 119.914 0.076 0.000 2.599 50 V HA 0.036 4.113 4.120 -0.072 0.000 0.245 50 V C 1.396 177.521 176.094 0.052 0.000 1.046 50 V CA 2.008 64.344 62.300 0.060 0.000 1.065 50 V CB -0.663 31.199 31.823 0.065 0.000 0.703 50 V HN 1.040 nan 8.190 nan 0.000 0.464 51 T N -3.386 111.202 114.554 0.057 0.000 2.887 51 T HA 0.360 4.667 4.350 -0.072 0.000 0.292 51 T C 0.704 175.426 174.700 0.038 0.000 1.087 51 T CA -0.040 62.090 62.100 0.050 0.000 1.009 51 T CB 2.372 71.279 68.868 0.065 0.000 1.203 51 T HN 0.190 nan 8.240 nan 0.000 0.518 52 E N -0.214 120.002 120.200 0.027 0.000 2.209 52 E HA -0.119 4.188 4.350 -0.072 0.000 0.196 52 E C 1.679 178.277 176.600 -0.003 0.000 0.993 52 E CA 0.711 57.117 56.400 0.010 0.000 0.819 52 E CB -0.135 29.568 29.700 0.006 0.000 0.745 52 E HN 0.623 nan 8.360 nan 0.000 0.477 53 L N 0.074 121.304 121.223 0.010 0.000 2.131 53 L HA -0.085 4.212 4.340 -0.072 0.000 0.210 53 L C 2.180 179.037 176.870 -0.023 0.000 1.092 53 L CA 1.728 56.562 54.840 -0.011 0.000 0.759 53 L CB -0.464 41.610 42.059 0.025 0.000 0.903 53 L HN 0.348 nan 8.230 nan 0.000 0.435 54 G N -1.306 107.501 108.800 0.013 0.000 2.777 54 G HA2 -0.102 3.815 3.960 -0.072 0.000 0.211 54 G HA3 -0.102 3.815 3.960 -0.072 0.000 0.211 54 G C 1.498 176.362 174.900 -0.061 0.000 1.149 54 G CA -0.182 44.916 45.100 -0.002 0.000 0.785 54 G HN 0.288 nan 8.290 nan 0.000 0.536 55 R N 0.780 121.254 120.500 -0.044 0.000 2.113 55 R HA -0.143 4.154 4.340 -0.072 0.000 0.244 55 R C -0.221 176.018 176.300 -0.102 0.000 1.142 55 R CA 1.919 57.990 56.100 -0.050 0.000 0.953 55 R CB -1.129 29.151 30.300 -0.034 0.000 0.860 55 R HN 0.311 nan 8.270 nan 0.000 0.438 56 P HA -0.140 nan 4.420 nan 0.000 0.216 56 P C 0.289 177.407 177.300 -0.304 0.000 1.150 56 P CA 1.333 64.318 63.100 -0.192 0.000 0.837 56 P CB -0.002 31.575 31.700 -0.205 0.000 0.786 57 D N -0.648 119.478 120.400 -0.457 0.000 2.137 57 D HA -0.059 4.538 4.640 -0.072 0.000 0.202 57 D C 2.003 177.823 176.300 -0.800 0.000 0.970 57 D CA 1.244 54.646 54.000 -0.996 0.000 0.837 57 D CB -0.589 39.387 40.800 -1.374 0.000 0.981 57 D HN 0.059 nan 8.370 nan 0.000 0.475 58 A N 1.772 124.404 122.820 -0.312 0.000 1.883 58 A HA -0.241 4.036 4.320 -0.072 0.000 0.217 58 A C 2.108 179.707 177.584 0.025 0.000 1.186 58 A CA 1.540 53.573 52.037 -0.006 0.000 0.624 58 A CB -0.561 18.496 19.000 0.096 0.000 0.822 58 A HN 0.189 nan 8.150 nan 0.000 0.444 59 E N -1.662 118.522 120.200 -0.027 0.000 2.017 59 E HA -0.224 4.083 4.350 -0.072 0.000 0.193 59 E C 2.016 178.655 176.600 0.066 0.000 0.997 59 E CA 1.568 57.983 56.400 0.026 0.000 0.804 59 E CB -0.412 29.289 29.700 0.001 0.000 0.757 59 E HN 0.733 nan 8.360 nan 0.000 0.448 60 Y N 0.520 120.718 120.300 -0.170 0.000 2.165 60 Y HA -0.243 4.267 4.550 -0.066 0.000 0.286 60 Y C 1.863 177.783 175.900 0.034 0.000 1.155 60 Y CA 1.337 59.361 58.100 -0.128 0.000 1.164 60 Y CB -0.335 37.966 38.460 -0.265 0.000 0.978 60 Y HN 0.154 nan 8.280 nan 0.000 0.513 61 W N 0.305 121.506 121.300 -0.164 0.000 2.418 61 W HA -0.116 4.498 4.660 -0.077 0.000 0.292 61 W C 2.048 178.541 176.519 -0.043 0.000 1.213 61 W CA 1.073 58.231 57.345 -0.313 0.000 1.283 61 W CB -1.376 27.627 29.460 -0.762 0.000 1.119 61 W HN 0.131 nan 8.180 nan 0.000 0.542 62 N N 0.136 119.017 118.700 0.302 0.000 2.459 62 N HA -0.127 4.570 4.740 -0.072 0.000 0.181 62 N C 1.894 177.503 175.510 0.166 0.000 1.046 62 N CA 1.522 54.753 53.050 0.302 0.000 0.904 62 N CB -0.490 38.158 38.487 0.268 0.000 0.964 62 N HN 0.126 nan 8.380 nan 0.000 0.444 63 S N -0.203 115.558 115.700 0.103 0.000 2.406 63 S HA -0.028 4.399 4.470 -0.072 0.000 0.228 63 S C 0.766 175.387 174.600 0.035 0.000 1.020 63 S CA 0.265 58.504 58.200 0.065 0.000 0.965 63 S CB -0.156 63.084 63.200 0.067 0.000 0.798 63 S HN 0.241 nan 8.310 nan 0.000 0.488 64 Q N 1.418 121.220 119.800 0.004 0.000 2.369 64 Q HA 0.277 4.574 4.340 -0.072 0.000 0.247 64 Q C 0.549 176.571 176.000 0.036 0.000 1.083 64 Q CA -0.578 55.217 55.803 -0.012 0.000 0.905 64 Q CB 0.972 29.663 28.738 -0.078 0.000 1.305 64 Q HN 0.172 nan 8.270 nan 0.000 0.465 65 K N 2.102 122.522 120.400 0.033 0.000 2.057 65 K HA -0.158 4.119 4.320 -0.072 0.000 0.207 65 K C 1.285 177.901 176.600 0.027 0.000 1.049 65 K CA 1.379 57.690 56.287 0.040 0.000 0.931 65 K CB -0.049 32.471 32.500 0.033 0.000 0.714 65 K HN 0.710 nan 8.250 nan 0.000 0.440 66 D N 0.981 121.386 120.400 0.009 0.000 2.178 66 D HA -0.168 4.429 4.640 -0.072 0.000 0.201 66 D C 1.974 178.263 176.300 -0.018 0.000 0.980 66 D CA 0.644 54.641 54.000 -0.006 0.000 0.842 66 D CB -0.555 40.237 40.800 -0.013 0.000 0.948 66 D HN 0.099 nan 8.370 nan 0.000 0.472 67 L N -0.278 120.936 121.223 -0.016 0.000 2.027 67 L HA -0.027 4.270 4.340 -0.072 0.000 0.206 67 L C 2.211 179.067 176.870 -0.022 0.000 1.074 67 L CA 1.112 55.932 54.840 -0.032 0.000 0.745 67 L CB -0.739 41.308 42.059 -0.019 0.000 0.898 67 L HN -0.007 nan 8.230 nan 0.000 0.433 68 L N -0.260 120.994 121.223 0.051 0.000 2.127 68 L HA -0.162 4.135 4.340 -0.072 0.000 0.211 68 L C 2.534 179.424 176.870 0.033 0.000 1.089 68 L CA 1.616 56.505 54.840 0.082 0.000 0.757 68 L CB -0.921 41.226 42.059 0.146 0.000 0.899 68 L HN 0.373 nan 8.230 nan 0.000 0.434 69 E N -0.602 119.606 120.200 0.013 0.000 2.051 69 E HA -0.200 4.107 4.350 -0.072 0.000 0.189 69 E C 2.050 178.632 176.600 -0.029 0.000 0.979 69 E CA 1.184 57.588 56.400 0.007 0.000 0.803 69 E CB -0.172 29.533 29.700 0.008 0.000 0.761 69 E HN 0.735 nan 8.360 nan 0.000 0.451 70 Q N 0.370 120.132 119.800 -0.062 0.000 2.124 70 Q HA -0.118 4.179 4.340 -0.072 0.000 0.202 70 Q C 2.086 177.998 176.000 -0.146 0.000 0.977 70 Q CA 0.993 56.741 55.803 -0.091 0.000 0.850 70 Q CB -0.290 28.384 28.738 -0.107 0.000 0.901 70 Q HN -0.086 nan 8.270 nan 0.000 0.429 71 R N 1.149 121.504 120.500 -0.242 0.000 2.092 71 R HA 0.027 4.324 4.340 -0.072 0.000 0.231 71 R C 2.116 178.268 176.300 -0.246 0.000 1.119 71 R CA 1.533 57.344 56.100 -0.481 0.000 0.970 71 R CB -0.226 29.442 30.300 -1.054 0.000 0.864 71 R HN 0.319 nan 8.270 nan 0.000 0.440 72 R N -0.948 119.539 120.500 -0.021 0.000 2.189 72 R HA 0.054 4.351 4.340 -0.072 0.000 0.223 72 R C 1.481 177.828 176.300 0.078 0.000 1.092 72 R CA 1.183 57.368 56.100 0.141 0.000 0.989 72 R CB 0.029 30.411 30.300 0.137 0.000 0.876 72 R HN 0.147 nan 8.270 nan 0.000 0.457 73 A N -0.001 122.835 122.820 0.026 0.000 2.348 73 A HA 0.331 4.608 4.320 -0.072 0.000 0.224 73 A C 1.937 179.546 177.584 0.042 0.000 1.227 73 A CA 0.441 52.498 52.037 0.033 0.000 0.885 73 A CB 0.142 19.151 19.000 0.016 0.000 0.933 73 A HN 0.270 nan 8.150 nan 0.000 0.506 74 A N -0.159 122.676 122.820 0.025 0.000 1.940 74 A HA -0.106 4.171 4.320 -0.072 0.000 0.219 74 A C 2.158 179.842 177.584 0.168 0.000 1.176 74 A CA 1.732 53.810 52.037 0.068 0.000 0.631 74 A CB -1.036 17.950 19.000 -0.025 0.000 0.814 74 A HN 0.978 nan 8.150 nan 0.000 0.446 75 V N 0.024 120.019 119.914 0.136 0.000 2.636 75 V HA -0.270 3.807 4.120 -0.072 0.000 0.258 75 V C 1.541 177.709 176.094 0.124 0.000 1.092 75 V CA 2.903 65.279 62.300 0.126 0.000 1.110 75 V CB -0.509 31.369 31.823 0.091 0.000 0.685 75 V HN 0.607 nan 8.190 nan 0.000 0.481 76 D N -0.744 119.726 120.400 0.116 0.000 2.725 76 D HA 0.002 4.599 4.640 -0.072 0.000 0.269 76 D C 2.217 178.597 176.300 0.134 0.000 1.018 76 D CA 1.596 55.663 54.000 0.112 0.000 0.956 76 D CB -0.233 40.614 40.800 0.077 0.000 1.141 76 D HN 0.665 nan 8.370 nan 0.000 0.478 77 T N -1.651 112.972 114.554 0.116 0.000 3.035 77 T HA -0.118 4.189 4.350 -0.072 0.000 0.268 77 T C 1.721 176.530 174.700 0.181 0.000 1.109 77 T CA 0.712 62.871 62.100 0.099 0.000 1.119 77 T CB -0.055 68.836 68.868 0.037 0.000 0.900 77 T HN 0.097 nan 8.240 nan 0.000 0.503 78 Y N -0.074 120.269 120.300 0.071 0.000 2.808 78 Y HA 0.297 4.805 4.550 -0.070 0.000 0.244 78 Y C 2.513 178.521 175.900 0.180 0.000 1.033 78 Y CA -0.515 57.639 58.100 0.089 0.000 1.415 78 Y CB -0.285 38.172 38.460 -0.005 0.000 1.420 78 Y HN 0.198 nan 8.280 nan 0.000 0.484 79 c N 1.861 120.508 118.600 0.079 0.000 2.442 79 c HA -0.129 4.398 4.570 -0.072 0.000 0.279 79 c C 2.679 176.960 174.090 0.319 0.000 1.237 79 c CA 1.639 58.019 56.329 0.085 0.000 1.722 79 c CB -1.196 41.353 42.510 0.065 0.000 2.056 79 c HN 0.526 nan 8.230 nan 0.000 0.469 80 R N -0.494 120.171 120.500 0.275 0.000 2.120 80 R HA -0.143 4.154 4.340 -0.072 0.000 0.234 80 R C 2.095 178.498 176.300 0.172 0.000 1.123 80 R CA 1.658 57.902 56.100 0.241 0.000 0.975 80 R CB -0.571 29.820 30.300 0.152 0.000 0.866 80 R HN 0.720 nan 8.270 nan 0.000 0.446 81 H N 0.961 120.085 119.070 0.089 0.000 2.293 81 H HA -0.036 4.477 4.556 -0.072 0.000 0.300 81 H C 1.463 176.804 175.328 0.021 0.000 1.082 81 H CA 2.164 58.243 56.048 0.051 0.000 1.308 81 H CB -0.191 29.599 29.762 0.046 0.000 1.375 81 H HN 0.205 nan 8.280 nan 0.000 0.495 82 N N -1.262 117.365 118.700 -0.122 0.000 2.244 82 N HA -0.177 4.520 4.740 -0.072 0.000 0.183 82 N C 1.393 176.785 175.510 -0.196 0.000 1.016 82 N CA 0.775 53.706 53.050 -0.199 0.000 0.866 82 N CB -0.166 38.219 38.487 -0.170 0.000 0.980 82 N HN 0.328 nan 8.380 nan 0.000 0.430 83 Y N 1.429 121.574 120.300 -0.259 0.000 2.181 83 Y HA -0.090 4.416 4.550 -0.072 0.000 0.288 83 Y C 2.307 177.985 175.900 -0.371 0.000 1.146 83 Y CA 1.654 59.484 58.100 -0.450 0.000 1.164 83 Y CB -0.616 37.412 38.460 -0.720 0.000 0.982 83 Y HN -0.056 nan 8.280 nan 0.000 0.515 84 G N -0.936 107.828 108.800 -0.059 0.000 2.421 84 G HA2 -0.169 3.748 3.960 -0.072 0.000 0.217 84 G HA3 -0.169 3.748 3.960 -0.072 0.000 0.217 84 G C 1.694 176.452 174.900 -0.237 0.000 1.143 84 G CA 0.974 46.010 45.100 -0.107 0.000 0.784 84 G HN 0.357 nan 8.290 nan 0.000 0.541 85 V N 1.001 120.729 119.914 -0.310 0.000 2.332 85 V HA -0.034 4.043 4.120 -0.072 0.000 0.248 85 V C 2.658 178.575 176.094 -0.294 0.000 1.055 85 V CA 2.107 64.253 62.300 -0.257 0.000 1.038 85 V CB -0.413 31.262 31.823 -0.247 0.000 0.651 85 V HN 0.452 nan 8.190 nan 0.000 0.450 86 G N -1.660 106.815 108.800 -0.541 0.000 3.324 86 G HA2 0.054 3.971 3.960 -0.072 0.000 0.251 86 G HA3 0.054 3.971 3.960 -0.072 0.000 0.251 86 G C 1.122 175.346 174.900 -1.127 0.000 1.072 86 G CA 0.392 44.784 45.100 -1.180 0.000 0.787 86 G HN 0.497 nan 8.290 nan 0.000 0.537 87 E N 0.846 120.611 120.200 -0.725 0.000 2.086 87 E HA -0.209 4.098 4.350 -0.072 0.000 0.200 87 E C 2.267 178.608 176.600 -0.431 0.000 1.012 87 E CA 1.658 57.695 56.400 -0.604 0.000 0.812 87 E CB -0.031 29.431 29.700 -0.396 0.000 0.743 87 E HN 0.342 nan 8.360 nan 0.000 0.453 88 S N -0.422 115.075 115.700 -0.337 0.000 2.423 88 S HA -0.125 4.302 4.470 -0.072 0.000 0.231 88 S C 1.187 175.759 174.600 -0.047 0.000 1.014 88 S CA 1.258 59.380 58.200 -0.129 0.000 0.965 88 S CB -0.210 62.992 63.200 0.003 0.000 0.785 88 S HN 0.512 nan 8.310 nan 0.000 0.495 89 F N 0.345 120.200 119.950 -0.158 0.000 2.683 89 F HA 0.469 4.953 4.527 -0.072 0.000 0.306 89 F C 1.279 176.935 175.800 -0.239 0.000 1.102 89 F CA 0.050 57.932 58.000 -0.196 0.000 1.244 89 F CB -0.542 38.314 39.000 -0.240 0.000 1.029 89 F HN 0.109 nan 8.300 nan 0.000 0.545 90 T N -3.643 110.724 114.554 -0.311 0.000 3.400 90 T HA 0.121 4.428 4.350 -0.072 0.000 0.228 90 T C 1.493 176.219 174.700 0.043 0.000 0.992 90 T CA 0.852 62.888 62.100 -0.106 0.000 1.222 90 T CB -0.734 68.026 68.868 -0.180 0.000 1.236 90 T HN -0.062 nan 8.240 nan 0.000 0.357 91 V N 2.469 122.302 119.914 -0.136 0.000 2.490 91 V HA -0.110 3.967 4.120 -0.072 0.000 0.250 91 V C 2.458 178.560 176.094 0.013 0.000 1.061 91 V CA 2.061 64.316 62.300 -0.077 0.000 1.064 91 V CB -0.867 30.811 31.823 -0.241 0.000 0.670 91 V HN 0.576 nan 8.190 nan 0.000 0.461 92 Q N -0.811 118.977 119.800 -0.020 0.000 2.319 92 Q HA 0.108 4.405 4.340 -0.072 0.000 0.202 92 Q C 1.111 177.165 176.000 0.089 0.000 0.896 92 Q CA -0.250 55.569 55.803 0.027 0.000 0.942 92 Q CB 0.221 28.953 28.738 -0.010 0.000 1.083 92 Q HN 0.508 nan 8.270 nan 0.000 0.510 93 R N 1.763 122.346 120.500 0.138 0.000 2.522 93 R HA 0.093 4.390 4.340 -0.072 0.000 0.284 93 R C -0.722 175.779 176.300 0.336 0.000 1.032 93 R CA 0.540 56.746 56.100 0.176 0.000 1.049 93 R CB 0.430 30.766 30.300 0.060 0.000 0.956 93 R HN 0.019 nan 8.270 nan 0.000 0.422 94 R N 3.641 124.303 120.500 0.272 0.000 2.531 94 R HA 0.288 4.585 4.340 -0.072 0.000 0.293 94 R C -1.565 174.901 176.300 0.277 0.000 1.124 94 R CA -0.698 55.590 56.100 0.313 0.000 0.945 94 R CB 2.234 32.658 30.300 0.206 0.000 1.195 94 R HN 0.314 nan 8.270 nan 0.000 0.433 95 V N 2.204 122.332 119.914 0.356 0.000 2.448 95 V HA 0.252 4.329 4.120 -0.072 0.000 0.295 95 V C 0.186 176.395 176.094 0.191 0.000 1.025 95 V CA -0.852 61.597 62.300 0.248 0.000 0.859 95 V CB 1.785 33.763 31.823 0.258 0.000 0.988 95 V HN 0.667 nan 8.190 nan 0.000 0.431 96 E N 7.216 127.482 120.200 0.111 0.000 2.360 96 E HA 0.242 4.549 4.350 -0.072 0.000 0.269 96 E C -2.264 174.338 176.600 0.002 0.000 1.022 96 E CA -1.575 54.839 56.400 0.025 0.000 0.887 96 E CB 1.199 30.923 29.700 0.040 0.000 0.990 96 E HN 0.443 nan 8.360 nan 0.000 0.426 97 P HA 0.105 nan 4.420 nan 0.000 0.274 97 P C -1.204 176.109 177.300 0.020 0.000 1.231 97 P CA -0.299 62.796 63.100 -0.007 0.000 0.790 97 P CB 0.726 32.294 31.700 -0.221 0.000 0.951 98 K N 1.269 121.714 120.400 0.075 0.000 2.240 98 K HA 0.425 4.702 4.320 -0.072 0.000 0.271 98 K C -0.769 175.866 176.600 0.058 0.000 1.018 98 K CA -0.578 55.745 56.287 0.060 0.000 0.874 98 K CB 0.807 33.351 32.500 0.074 0.000 1.098 98 K HN 0.164 nan 8.250 nan 0.000 0.458 99 V N 2.834 122.767 119.914 0.033 0.000 2.459 99 V HA 0.607 4.684 4.120 -0.072 0.000 0.295 99 V C -0.228 175.898 176.094 0.055 0.000 1.029 99 V CA -0.831 61.483 62.300 0.023 0.000 0.874 99 V CB 1.589 33.393 31.823 -0.032 0.000 0.985 99 V HN 0.938 nan 8.190 nan 0.000 0.438 100 T N 1.264 115.873 114.554 0.090 0.000 2.903 100 T HA 0.820 5.127 4.350 -0.072 0.000 0.299 100 T C -1.051 173.740 174.700 0.153 0.000 1.093 100 T CA -0.758 61.436 62.100 0.156 0.000 1.002 100 T CB 1.943 70.952 68.868 0.236 0.000 1.127 100 T HN 0.318 nan 8.240 nan 0.000 0.488 101 V N 3.201 123.229 119.914 0.190 0.000 2.588 101 V HA 0.803 4.880 4.120 -0.072 0.000 0.304 101 V C -1.303 174.938 176.094 0.245 0.000 1.042 101 V CA -0.884 61.492 62.300 0.126 0.000 0.877 101 V CB 1.123 33.060 31.823 0.190 0.000 0.996 101 V HN 1.075 nan 8.190 nan 0.000 0.425 102 Y N 3.724 124.077 120.300 0.089 0.000 2.592 102 Y HA 0.794 5.301 4.550 -0.072 0.000 0.334 102 Y C -3.141 172.698 175.900 -0.102 0.000 1.136 102 Y CA -2.952 55.170 58.100 0.038 0.000 1.042 102 Y CB 1.610 40.108 38.460 0.062 0.000 1.325 102 Y HN 0.412 nan 8.280 nan 0.000 0.457 103 P HA 0.082 nan 4.420 nan 0.000 0.279 103 P C -0.040 177.282 177.300 0.037 0.000 1.239 103 P CA -0.081 62.913 63.100 -0.177 0.000 0.789 103 P CB 1.824 33.426 31.700 -0.164 0.000 0.933 104 S N 1.950 117.621 115.700 -0.048 0.000 2.558 104 S HA -0.037 4.390 4.470 -0.072 0.000 0.291 104 S C 1.267 175.908 174.600 0.068 0.000 1.306 104 S CA 0.016 58.244 58.200 0.047 0.000 1.056 104 S CB -0.124 63.060 63.200 -0.027 0.000 0.836 104 S HN 0.303 nan 8.310 nan 0.000 0.504 105 K N 1.895 122.353 120.400 0.096 0.000 2.504 105 K HA -0.014 4.263 4.320 -0.072 0.000 0.195 105 K C 0.565 177.182 176.600 0.029 0.000 1.036 105 K CA 0.684 57.005 56.287 0.057 0.000 0.984 105 K CB 0.078 32.604 32.500 0.043 0.000 0.788 105 K HN 0.551 nan 8.250 nan 0.000 0.488 106 T N 1.030 115.595 114.554 0.019 0.000 2.864 106 T HA 0.154 4.461 4.350 -0.072 0.000 0.310 106 T C -1.238 173.452 174.700 -0.016 0.000 1.040 106 T CA -0.843 61.258 62.100 0.001 0.000 0.977 106 T CB 0.750 69.618 68.868 -0.000 0.000 0.976 106 T HN -0.131 nan 8.240 nan 0.000 0.459 107 Q N 5.560 125.351 119.800 -0.016 0.000 2.425 107 Q HA 0.297 4.594 4.340 -0.072 0.000 0.254 107 Q C -1.400 174.580 176.000 -0.033 0.000 1.032 107 Q CA -1.850 53.937 55.803 -0.027 0.000 0.798 107 Q CB 1.886 30.616 28.738 -0.013 0.000 1.210 107 Q HN 0.646 nan 8.270 nan 0.000 0.491 108 P HA 0.044 nan 4.420 nan 0.000 0.227 108 P C -0.057 177.190 177.300 -0.088 0.000 1.161 108 P CA 0.454 63.516 63.100 -0.065 0.000 0.788 108 P CB 0.976 32.632 31.700 -0.073 0.000 0.822 109 L N 1.173 122.335 121.223 -0.100 0.000 2.356 109 L HA 0.288 4.585 4.340 -0.072 0.000 0.277 109 L C 0.367 177.217 176.870 -0.032 0.000 0.996 109 L CA -1.137 53.620 54.840 -0.137 0.000 0.822 109 L CB 2.200 44.036 42.059 -0.372 0.000 1.256 109 L HN -0.028 nan 8.230 nan 0.000 0.413 110 Q N 2.329 122.089 119.800 -0.066 0.000 2.364 110 Q HA 0.120 4.417 4.340 -0.072 0.000 0.267 110 Q C -0.002 176.028 176.000 0.050 0.000 0.999 110 Q CA 0.060 55.812 55.803 -0.085 0.000 0.886 110 Q CB 0.417 28.985 28.738 -0.282 0.000 1.243 110 Q HN 0.758 nan 8.270 nan 0.000 0.415 111 H N -1.352 117.786 119.070 0.113 0.000 3.642 111 H HA -0.184 4.329 4.556 -0.072 0.000 0.185 111 H C -0.480 174.877 175.328 0.048 0.000 0.992 111 H CA 0.774 56.876 56.048 0.089 0.000 1.216 111 H CB -1.133 28.681 29.762 0.086 0.000 1.055 111 H HN 0.761 nan 8.280 nan 0.000 0.351 112 H N 0.446 119.561 119.070 0.075 0.000 2.621 112 H HA 0.413 4.926 4.556 -0.072 0.000 0.360 112 H C -0.084 175.211 175.328 -0.055 0.000 1.163 112 H CA -0.672 55.373 56.048 -0.006 0.000 1.194 112 H CB 1.902 31.642 29.762 -0.036 0.000 1.649 112 H HN 0.223 nan 8.280 nan 0.000 0.532 113 N N 2.427 121.107 118.700 -0.033 0.000 2.558 113 N HA 0.081 4.778 4.740 -0.072 0.000 0.285 113 N C -1.454 173.882 175.510 -0.289 0.000 1.112 113 N CA -0.589 52.365 53.050 -0.161 0.000 0.857 113 N CB 1.578 39.931 38.487 -0.225 0.000 1.376 113 N HN 0.224 nan 8.380 nan 0.000 0.526 114 L N 5.381 126.463 121.223 -0.234 0.000 2.325 114 L HA 0.407 4.704 4.340 -0.072 0.000 0.284 114 L C -0.924 175.717 176.870 -0.382 0.000 1.089 114 L CA 0.044 54.718 54.840 -0.277 0.000 0.836 114 L CB 0.297 42.254 42.059 -0.171 0.000 1.184 114 L HN 0.440 nan 8.230 nan 0.000 0.444 115 L N 5.663 126.557 121.223 -0.549 0.000 2.357 115 L HA 0.567 4.864 4.340 -0.072 0.000 0.273 115 L C -0.586 176.067 176.870 -0.360 0.000 1.080 115 L CA -0.874 53.602 54.840 -0.606 0.000 0.803 115 L CB 1.712 43.211 42.059 -0.935 0.000 1.174 115 L HN 0.304 nan 8.230 nan 0.000 0.443 116 V N 1.456 121.196 119.914 -0.290 0.000 2.487 116 V HA 0.255 4.332 4.120 -0.072 0.000 0.298 116 V C -0.527 175.464 176.094 -0.172 0.000 1.028 116 V CA -0.656 61.490 62.300 -0.257 0.000 0.860 116 V CB 1.911 33.356 31.823 -0.630 0.000 0.991 116 V HN 0.867 nan 8.190 nan 0.000 0.427 117 c N 4.614 123.253 118.600 0.064 0.000 2.271 117 c HA 0.691 5.218 4.570 -0.072 0.000 0.323 117 c C 0.634 174.691 174.090 -0.054 0.000 1.245 117 c CA -0.220 56.065 56.329 -0.074 0.000 1.548 117 c CB 0.187 42.522 42.510 -0.292 0.000 2.214 117 c HN 0.966 nan 8.230 nan 0.000 0.477 118 S N 4.546 120.239 115.700 -0.010 0.000 2.457 118 S HA 0.743 5.170 4.470 -0.072 0.000 0.289 118 S C -0.782 173.871 174.600 0.088 0.000 1.163 118 S CA -0.407 57.850 58.200 0.094 0.000 1.078 118 S CB 0.760 64.102 63.200 0.237 0.000 0.987 118 S HN 0.730 nan 8.310 nan 0.000 0.482 119 V N 5.261 125.244 119.914 0.116 0.000 2.409 119 V HA 0.659 4.736 4.120 -0.072 0.000 0.290 119 V C -0.156 176.127 176.094 0.315 0.000 1.017 119 V CA -0.576 61.806 62.300 0.136 0.000 0.841 119 V CB 0.976 32.816 31.823 0.028 0.000 1.003 119 V HN 0.994 nan 8.190 nan 0.000 0.426 120 S N 2.161 118.031 115.700 0.283 0.000 2.651 120 S HA 0.843 5.270 4.470 -0.072 0.000 0.279 120 S C 0.599 175.342 174.600 0.239 0.000 1.148 120 S CA -0.092 58.269 58.200 0.268 0.000 0.837 120 S CB 1.878 65.163 63.200 0.143 0.000 1.138 120 S HN 2.216 nan 8.310 nan 0.000 0.478 121 G N 0.444 109.309 108.800 0.108 0.000 2.198 121 G HA2 -0.196 3.721 3.960 -0.072 0.000 0.260 121 G HA3 -0.196 3.721 3.960 -0.072 0.000 0.260 121 G C -0.242 174.754 174.900 0.160 0.000 1.025 121 G CA 0.636 45.790 45.100 0.089 0.000 0.769 121 G HN 1.551 nan 8.290 nan 0.000 0.507 122 F N -1.605 118.413 119.950 0.112 0.000 2.450 122 F HA 0.898 5.382 4.527 -0.071 0.000 0.328 122 F C -0.241 175.768 175.800 0.349 0.000 1.068 122 F CA -2.607 55.438 58.000 0.075 0.000 1.007 122 F CB 1.220 40.063 39.000 -0.262 0.000 1.251 122 F HN 0.179 nan 8.300 nan 0.000 0.492 123 Y N 1.863 122.454 120.300 0.484 0.000 2.474 123 Y HA 0.434 4.941 4.550 -0.072 0.000 0.326 123 Y C -2.905 173.317 175.900 0.537 0.000 1.160 123 Y CA -2.295 56.117 58.100 0.520 0.000 1.056 123 Y CB 2.178 40.886 38.460 0.414 0.000 1.330 123 Y HN 0.536 nan 8.280 nan 0.000 0.447 124 P HA 0.182 nan 4.420 nan 0.000 0.286 124 P C 0.397 177.376 177.300 -0.535 0.000 1.293 124 P CA 0.510 63.033 63.100 -0.962 0.000 0.770 124 P CB 0.926 32.233 31.700 -0.655 0.000 1.206 125 G N -0.867 107.232 108.800 -1.169 0.000 2.484 125 G HA2 -0.129 3.788 3.960 -0.072 0.000 0.218 125 G HA3 -0.129 3.788 3.960 -0.072 0.000 0.218 125 G C 0.890 175.549 174.900 -0.401 0.000 1.130 125 G CA 0.314 44.570 45.100 -1.407 0.000 0.784 125 G HN 0.601 nan 8.290 nan 0.000 0.543 126 S N 0.157 115.656 115.700 -0.335 0.000 2.555 126 S HA 0.378 4.805 4.470 -0.072 0.000 0.293 126 S C -0.294 174.198 174.600 -0.180 0.000 1.248 126 S CA -0.144 57.922 58.200 -0.223 0.000 1.096 126 S CB -0.233 62.826 63.200 -0.236 0.000 0.881 126 S HN 0.279 nan 8.310 nan 0.000 0.498 127 I N 3.480 123.978 120.570 -0.120 0.000 2.984 127 I HA 0.460 4.587 4.170 -0.072 0.000 0.303 127 I C -1.589 174.461 176.117 -0.110 0.000 1.381 127 I CA -0.595 60.625 61.300 -0.134 0.000 0.988 127 I CB 2.095 39.926 38.000 -0.281 0.000 1.307 127 I HN 0.559 nan 8.210 nan 0.000 0.460 128 E N 4.355 124.490 120.200 -0.109 0.000 2.263 128 E HA 0.536 4.843 4.350 -0.072 0.000 0.268 128 E C -1.666 174.882 176.600 -0.086 0.000 0.884 128 E CA -0.667 55.688 56.400 -0.075 0.000 0.766 128 E CB 2.873 32.543 29.700 -0.049 0.000 1.196 128 E HN 0.245 nan 8.360 nan 0.000 0.416 129 V N 3.602 123.466 119.914 -0.082 0.000 2.487 129 V HA 0.514 4.591 4.120 -0.072 0.000 0.298 129 V C -0.220 175.813 176.094 -0.102 0.000 1.028 129 V CA -0.666 61.566 62.300 -0.114 0.000 0.860 129 V CB 1.593 33.340 31.823 -0.128 0.000 0.991 129 V HN 0.584 nan 8.190 nan 0.000 0.427 130 R N 2.559 122.989 120.500 -0.118 0.000 2.807 130 R HA 0.552 4.849 4.340 -0.072 0.000 0.276 130 R C -1.752 174.421 176.300 -0.211 0.000 0.979 130 R CA -0.623 55.395 56.100 -0.135 0.000 0.928 130 R CB 2.600 32.831 30.300 -0.114 0.000 1.191 130 R HN 0.619 nan 8.270 nan 0.000 0.471 131 W N 1.453 122.598 121.300 -0.258 0.000 2.606 131 W HA 0.499 5.116 4.660 -0.072 0.000 0.332 131 W C -0.793 175.459 176.519 -0.445 0.000 1.052 131 W CA -0.273 56.980 57.345 -0.153 0.000 1.223 131 W CB 1.221 30.640 29.460 -0.067 0.000 1.383 131 W HN 0.327 nan 8.180 nan 0.000 0.524 132 F N 1.767 121.966 119.950 0.415 0.000 2.576 132 F HA 0.529 5.013 4.527 -0.072 0.000 0.313 132 F C -0.115 175.823 175.800 0.230 0.000 1.078 132 F CA -1.354 56.789 58.000 0.238 0.000 0.921 132 F CB 2.117 41.193 39.000 0.127 0.000 1.232 132 F HN 0.084 nan 8.300 nan 0.000 0.459 133 R N 1.804 122.444 120.500 0.234 0.000 2.451 133 R HA 0.372 4.669 4.340 -0.072 0.000 0.307 133 R C -0.494 175.783 176.300 -0.038 0.000 0.965 133 R CA -0.343 55.716 56.100 -0.068 0.000 0.865 133 R CB 0.453 30.705 30.300 -0.080 0.000 1.174 133 R HN 0.934 nan 8.270 nan 0.000 0.455 134 N N 3.034 121.672 118.700 -0.103 0.000 2.721 134 N HA -0.243 4.454 4.740 -0.072 0.000 0.249 134 N C 0.398 175.920 175.510 0.021 0.000 1.072 134 N CA 0.618 53.638 53.050 -0.049 0.000 0.710 134 N CB -0.576 37.872 38.487 -0.065 0.000 0.993 134 N HN 1.081 nan 8.380 nan 0.000 0.547 135 G N -0.745 108.102 108.800 0.079 0.000 2.148 135 G HA2 -0.364 3.553 3.960 -0.072 0.000 0.254 135 G HA3 -0.364 3.553 3.960 -0.072 0.000 0.254 135 G C -0.142 174.885 174.900 0.213 0.000 0.981 135 G CA 0.738 45.879 45.100 0.068 0.000 0.670 135 G HN 0.527 nan 8.290 nan 0.000 0.528 136 Q N 0.459 120.429 119.800 0.283 0.000 2.331 136 Q HA 0.574 4.871 4.340 -0.072 0.000 0.267 136 Q C 0.050 176.215 176.000 0.275 0.000 1.006 136 Q CA -0.649 55.310 55.803 0.259 0.000 0.818 136 Q CB 0.947 29.754 28.738 0.115 0.000 1.276 136 Q HN 0.449 nan 8.270 nan 0.000 0.450 137 E N 2.822 123.133 120.200 0.185 0.000 2.465 137 E HA -0.038 4.269 4.350 -0.072 0.000 0.260 137 E C -0.697 175.810 176.600 -0.156 0.000 0.980 137 E CA 0.144 56.348 56.400 -0.326 0.000 0.927 137 E CB 0.641 30.145 29.700 -0.326 0.000 0.934 137 E HN 0.450 nan 8.360 nan 0.000 0.459 138 E N 4.586 124.684 120.200 -0.170 0.000 2.089 138 E HA 0.062 4.369 4.350 -0.072 0.000 0.284 138 E C -0.156 176.409 176.600 -0.059 0.000 1.023 138 E CA -0.084 56.288 56.400 -0.048 0.000 0.819 138 E CB 1.271 30.982 29.700 0.018 0.000 1.076 138 E HN 0.484 nan 8.360 nan 0.000 0.396 139 K N 0.787 121.162 120.400 -0.043 0.000 2.353 139 K HA 0.217 4.494 4.320 -0.072 0.000 0.195 139 K C 0.462 177.049 176.600 -0.021 0.000 1.031 139 K CA -0.007 56.260 56.287 -0.034 0.000 1.079 139 K CB 0.965 33.448 32.500 -0.028 0.000 0.857 139 K HN 0.292 nan 8.250 nan 0.000 0.535 140 A N 0.062 122.869 122.820 -0.023 0.000 2.356 140 A HA 0.624 4.901 4.320 -0.072 0.000 0.323 140 A C 0.651 178.211 177.584 -0.040 0.000 1.119 140 A CA -0.041 51.982 52.037 -0.024 0.000 0.790 140 A CB 0.947 19.938 19.000 -0.016 0.000 1.273 140 A HN 0.262 nan 8.150 nan 0.000 0.452 141 G N -0.232 108.542 108.800 -0.042 0.000 2.160 141 G HA2 -0.097 3.820 3.960 -0.072 0.000 0.251 141 G HA3 -0.097 3.820 3.960 -0.072 0.000 0.251 141 G C 0.023 174.865 174.900 -0.096 0.000 1.008 141 G CA 0.289 45.349 45.100 -0.067 0.000 0.724 141 G HN 1.393 nan 8.290 nan 0.000 0.514 142 V N 0.378 120.257 119.914 -0.059 0.000 2.427 142 V HA 0.630 4.707 4.120 -0.072 0.000 0.286 142 V C 0.402 176.490 176.094 -0.010 0.000 1.034 142 V CA -0.692 61.586 62.300 -0.036 0.000 0.893 142 V CB 1.927 33.769 31.823 0.032 0.000 0.982 142 V HN 0.338 nan 8.190 nan 0.000 0.452 143 V N 3.727 123.638 119.914 -0.004 0.000 2.407 143 V HA 0.514 4.591 4.120 -0.072 0.000 0.291 143 V C -0.014 176.103 176.094 0.038 0.000 1.018 143 V CA -0.336 61.968 62.300 0.006 0.000 0.842 143 V CB 1.706 33.519 31.823 -0.016 0.000 0.996 143 V HN 0.835 nan 8.190 nan 0.000 0.426 144 S N 2.536 118.260 115.700 0.040 0.000 2.454 144 S HA 0.342 4.769 4.470 -0.072 0.000 0.306 144 S C 1.304 175.930 174.600 0.044 0.000 1.100 144 S CA 0.168 58.399 58.200 0.052 0.000 1.087 144 S CB 1.669 64.900 63.200 0.051 0.000 1.019 144 S HN 1.027 nan 8.310 nan 0.000 0.480 145 T N 2.057 116.642 114.554 0.051 0.000 3.007 145 T HA 0.363 4.670 4.350 -0.072 0.000 0.270 145 T C 1.207 175.937 174.700 0.051 0.000 1.107 145 T CA 0.757 62.885 62.100 0.047 0.000 1.118 145 T CB -1.015 67.886 68.868 0.054 0.000 0.889 145 T HN 1.758 nan 8.240 nan 0.000 0.506 146 G N 0.677 109.513 108.800 0.060 0.000 2.661 146 G HA2 0.052 3.969 3.960 -0.072 0.000 0.685 146 G HA3 0.052 3.969 3.960 -0.072 0.000 0.685 146 G C -0.930 174.026 174.900 0.092 0.000 1.298 146 G CA -0.546 44.593 45.100 0.063 0.000 0.855 146 G HN 0.740 nan 8.290 nan 0.000 0.560 147 L N 0.359 121.643 121.223 0.101 0.000 2.360 147 L HA 0.712 5.009 4.340 -0.072 0.000 0.276 147 L C 0.415 177.377 176.870 0.153 0.000 1.121 147 L CA -0.216 54.715 54.840 0.152 0.000 0.845 147 L CB 0.392 42.528 42.059 0.127 0.000 1.143 147 L HN 0.459 nan 8.230 nan 0.000 0.452 148 I N 5.109 125.777 120.570 0.163 0.000 2.355 148 I HA 0.288 4.415 4.170 -0.072 0.000 0.288 148 I C -0.228 175.923 176.117 0.055 0.000 0.999 148 I CA -0.492 60.862 61.300 0.090 0.000 1.163 148 I CB 1.531 39.557 38.000 0.043 0.000 1.316 148 I HN 0.611 nan 8.210 nan 0.000 0.454 149 Q N 5.499 125.270 119.800 -0.048 0.000 2.314 149 Q HA 0.212 4.509 4.340 -0.072 0.000 0.257 149 Q C 0.410 176.204 176.000 -0.344 0.000 0.975 149 Q CA -0.416 55.127 55.803 -0.434 0.000 0.933 149 Q CB 0.852 29.370 28.738 -0.366 0.000 1.195 149 Q HN 0.531 nan 8.270 nan 0.000 0.426 150 N N 2.965 121.425 118.700 -0.399 0.000 2.512 150 N HA -0.006 4.691 4.740 -0.072 0.000 0.183 150 N C 0.895 176.285 175.510 -0.199 0.000 1.073 150 N CA 0.978 53.888 53.050 -0.234 0.000 0.911 150 N CB 0.361 38.736 38.487 -0.186 0.000 0.964 150 N HN 0.921 nan 8.380 nan 0.000 0.447 151 G N 1.418 110.056 108.800 -0.270 0.000 2.199 151 G HA2 -0.262 3.655 3.960 -0.072 0.000 0.254 151 G HA3 -0.262 3.655 3.960 -0.072 0.000 0.254 151 G C 0.009 174.827 174.900 -0.137 0.000 0.982 151 G CA 0.547 45.528 45.100 -0.198 0.000 0.632 151 G HN 0.542 nan 8.290 nan 0.000 0.529 152 D N -1.683 118.651 120.400 -0.111 0.000 2.788 152 D HA 0.301 4.898 4.640 -0.072 0.000 0.289 152 D C 0.581 176.983 176.300 0.170 0.000 1.340 152 D CA -1.055 52.973 54.000 0.047 0.000 0.831 152 D CB -0.922 39.892 40.800 0.023 0.000 1.103 152 D HN 0.618 nan 8.370 nan 0.000 0.476 153 W N -0.395 120.817 121.300 -0.147 0.000 4.435 153 W HA -0.205 4.411 4.660 -0.072 0.000 0.351 153 W C -0.111 176.392 176.519 -0.028 0.000 1.319 153 W CA 0.540 57.801 57.345 -0.140 0.000 0.791 153 W CB -2.389 26.929 29.460 -0.236 0.000 2.419 153 W HN 0.153 nan 8.180 nan 0.000 1.406 154 T N -0.378 114.164 114.554 -0.019 0.000 2.900 154 T HA 0.737 5.044 4.350 -0.072 0.000 0.303 154 T C -0.898 173.587 174.700 -0.358 0.000 1.142 154 T CA -0.504 61.598 62.100 0.003 0.000 1.007 154 T CB 1.258 70.127 68.868 0.001 0.000 1.156 154 T HN -0.159 nan 8.240 nan 0.000 0.490 155 F N 1.512 121.205 119.950 -0.430 0.000 2.620 155 F HA 0.680 5.164 4.527 -0.072 0.000 0.320 155 F C 0.074 175.328 175.800 -0.910 0.000 1.069 155 F CA -0.770 56.797 58.000 -0.721 0.000 0.953 155 F CB 2.127 40.500 39.000 -1.044 0.000 1.322 155 F HN 0.534 nan 8.300 nan 0.000 0.479 156 Q N -0.432 119.203 119.800 -0.274 0.000 2.501 156 Q HA 0.807 5.104 4.340 -0.072 0.000 0.288 156 Q C -1.629 174.495 176.000 0.206 0.000 1.051 156 Q CA -0.996 54.809 55.803 0.004 0.000 0.788 156 Q CB 2.787 31.547 28.738 0.037 0.000 1.469 156 Q HN 0.638 nan 8.270 nan 0.000 0.416 157 T N 0.488 115.224 114.554 0.302 0.000 2.957 157 T HA 0.526 4.833 4.350 -0.072 0.000 0.336 157 T C -2.280 172.514 174.700 0.157 0.000 1.462 157 T CA -0.512 61.724 62.100 0.226 0.000 1.073 157 T CB 1.657 70.685 68.868 0.266 0.000 1.319 157 T HN 0.532 nan 8.240 nan 0.000 0.485 158 L N 4.639 125.929 121.223 0.111 0.000 2.356 158 L HA 0.832 5.129 4.340 -0.072 0.000 0.277 158 L C -1.176 175.740 176.870 0.077 0.000 0.996 158 L CA -0.470 54.421 54.840 0.085 0.000 0.822 158 L CB 1.903 44.009 42.059 0.080 0.000 1.256 158 L HN 0.538 nan 8.230 nan 0.000 0.413 159 V N 5.629 125.595 119.914 0.087 0.000 2.443 159 V HA 0.520 4.597 4.120 -0.072 0.000 0.293 159 V C -0.021 176.249 176.094 0.293 0.000 1.021 159 V CA -0.507 61.885 62.300 0.154 0.000 0.848 159 V CB 1.494 33.391 31.823 0.124 0.000 0.998 159 V HN 0.745 nan 8.190 nan 0.000 0.424 160 M N 5.069 124.774 119.600 0.175 0.000 2.598 160 M HA 0.698 5.135 4.480 -0.072 0.000 0.317 160 M C -1.061 175.145 176.300 -0.157 0.000 1.201 160 M CA -0.827 54.502 55.300 0.049 0.000 0.971 160 M CB 2.166 34.732 32.600 -0.056 0.000 1.657 160 M HN 0.485 nan 8.290 nan 0.000 0.470 161 L N 1.499 122.394 121.223 -0.547 0.000 2.381 161 L HA 0.441 4.738 4.340 -0.072 0.000 0.274 161 L C -0.866 175.671 176.870 -0.554 0.000 0.988 161 L CA -0.217 54.162 54.840 -0.769 0.000 0.824 161 L CB 1.667 42.753 42.059 -1.621 0.000 1.263 161 L HN 0.528 nan 8.230 nan 0.000 0.410 162 E N 3.308 123.300 120.200 -0.347 0.000 2.290 162 E HA 0.402 4.709 4.350 -0.072 0.000 0.277 162 E C -0.390 176.053 176.600 -0.263 0.000 1.035 162 E CA 0.053 56.313 56.400 -0.233 0.000 0.873 162 E CB 1.059 30.690 29.700 -0.115 0.000 1.029 162 E HN 0.714 nan 8.360 nan 0.000 0.419 163 T N -1.717 112.672 114.554 -0.276 0.000 2.896 163 T HA 0.532 4.839 4.350 -0.072 0.000 0.297 163 T C -0.532 174.038 174.700 -0.215 0.000 1.108 163 T CA -0.833 61.101 62.100 -0.276 0.000 1.004 163 T CB 1.453 69.994 68.868 -0.545 0.000 1.159 163 T HN 0.049 nan 8.240 nan 0.000 0.499 164 V N 3.500 123.311 119.914 -0.172 0.000 2.320 164 V HA 0.421 4.498 4.120 -0.072 0.000 0.268 164 V C -2.283 173.793 176.094 -0.031 0.000 1.021 164 V CA -1.613 60.559 62.300 -0.214 0.000 0.813 164 V CB 1.005 32.657 31.823 -0.286 0.000 1.054 164 V HN 0.850 nan 8.190 nan 0.000 0.444 165 P HA 0.298 nan 4.420 nan 0.000 0.271 165 P C -0.923 176.451 177.300 0.122 0.000 1.216 165 P CA -0.217 62.993 63.100 0.184 0.000 0.771 165 P CB 0.900 32.761 31.700 0.269 0.000 0.864 166 R N 1.281 121.863 120.500 0.136 0.000 2.534 166 R HA 0.402 4.699 4.340 -0.072 0.000 0.301 166 R C -0.215 176.122 176.300 0.061 0.000 0.961 166 R CA -0.958 55.178 56.100 0.060 0.000 0.871 166 R CB 0.198 30.515 30.300 0.029 0.000 1.170 166 R HN 0.320 nan 8.270 nan 0.000 0.446 167 S N 0.768 116.486 115.700 0.029 0.000 2.573 167 S HA 0.249 4.676 4.470 -0.072 0.000 0.297 167 S C 1.373 175.969 174.600 -0.008 0.000 1.280 167 S CA 1.493 59.696 58.200 0.005 0.000 1.061 167 S CB 0.292 63.487 63.200 -0.008 0.000 0.812 167 S HN 0.942 nan 8.310 nan 0.000 0.500 168 G N 2.432 111.216 108.800 -0.026 0.000 2.258 168 G HA2 -0.212 3.705 3.960 -0.072 0.000 0.233 168 G HA3 -0.212 3.705 3.960 -0.072 0.000 0.233 168 G C -0.125 174.750 174.900 -0.042 0.000 1.006 168 G CA -0.041 45.038 45.100 -0.035 0.000 0.620 168 G HN 0.652 nan 8.290 nan 0.000 0.511 169 E N 0.109 120.292 120.200 -0.027 0.000 2.398 169 E HA 0.433 4.739 4.350 -0.072 0.000 0.263 169 E C -0.244 176.302 176.600 -0.090 0.000 1.046 169 E CA 0.073 56.424 56.400 -0.083 0.000 0.908 169 E CB 1.573 31.223 29.700 -0.083 0.000 0.963 169 E HN 0.144 nan 8.360 nan 0.000 0.431 170 V N 3.937 123.752 119.914 -0.166 0.000 2.409 170 V HA 0.228 4.305 4.120 -0.072 0.000 0.291 170 V C -1.177 174.861 176.094 -0.094 0.000 1.020 170 V CA -0.628 61.640 62.300 -0.052 0.000 0.848 170 V CB 0.587 32.397 31.823 -0.022 0.000 0.990 170 V HN 0.534 nan 8.190 nan 0.000 0.430 171 Y N 2.180 122.668 120.300 0.314 0.000 2.360 171 Y HA 0.650 5.157 4.550 -0.072 0.000 0.337 171 Y C 0.674 176.858 175.900 0.473 0.000 1.039 171 Y CA -0.440 57.925 58.100 0.442 0.000 1.109 171 Y CB 2.270 41.047 38.460 0.528 0.000 1.201 171 Y HN 0.543 nan 8.280 nan 0.000 0.458 172 T N 2.424 117.348 114.554 0.616 0.000 2.848 172 T HA 0.282 4.589 4.350 -0.072 0.000 0.285 172 T C -1.262 173.553 174.700 0.191 0.000 0.995 172 T CA -0.586 61.733 62.100 0.365 0.000 0.970 172 T CB 0.957 69.968 68.868 0.238 0.000 0.976 172 T HN 0.741 nan 8.240 nan 0.000 0.441 173 c N 4.205 122.680 118.600 -0.209 0.000 2.295 173 c HA 0.668 5.195 4.570 -0.072 0.000 0.331 173 c C -0.071 173.882 174.090 -0.228 0.000 1.280 173 c CA -0.306 55.643 56.329 -0.634 0.000 1.746 173 c CB -0.117 41.810 42.510 -0.971 0.000 2.328 173 c HN 0.982 nan 8.230 nan 0.000 0.521 174 Q N 4.451 124.184 119.800 -0.111 0.000 2.331 174 Q HA 0.709 5.006 4.340 -0.072 0.000 0.267 174 Q C -1.640 174.320 176.000 -0.066 0.000 1.006 174 Q CA -0.466 55.330 55.803 -0.013 0.000 0.818 174 Q CB 1.749 30.592 28.738 0.176 0.000 1.276 174 Q HN 0.701 nan 8.270 nan 0.000 0.450 175 V N 3.862 123.725 119.914 -0.084 0.000 2.448 175 V HA 0.400 4.477 4.120 -0.072 0.000 0.295 175 V C -0.837 175.212 176.094 -0.074 0.000 1.025 175 V CA -0.645 61.589 62.300 -0.109 0.000 0.859 175 V CB 1.843 33.572 31.823 -0.157 0.000 0.988 175 V HN 0.836 nan 8.190 nan 0.000 0.431 176 E N 3.790 123.950 120.200 -0.067 0.000 2.176 176 E HA 0.558 4.865 4.350 -0.072 0.000 0.267 176 E C -1.073 175.511 176.600 -0.026 0.000 0.893 176 E CA -0.509 55.867 56.400 -0.039 0.000 0.761 176 E CB 1.674 31.354 29.700 -0.032 0.000 1.133 176 E HN 0.727 nan 8.360 nan 0.000 0.409 177 H N 3.027 122.019 119.070 -0.131 0.000 3.046 177 H HA 0.201 4.714 4.556 -0.072 0.000 0.361 177 H C -2.339 172.942 175.328 -0.080 0.000 1.235 177 H CA -2.053 53.907 56.048 -0.147 0.000 1.146 177 H CB 2.281 31.914 29.762 -0.215 0.000 1.859 177 H HN 0.242 nan 8.280 nan 0.000 0.548 178 P HA -0.146 nan 4.420 nan 0.000 0.221 178 P C 1.305 178.597 177.300 -0.014 0.000 1.145 178 P CA 1.732 64.698 63.100 -0.224 0.000 0.795 178 P CB 0.193 31.716 31.700 -0.296 0.000 0.775 179 S N -1.596 114.234 115.700 0.216 0.000 2.453 179 S HA 0.005 4.432 4.470 -0.072 0.000 0.231 179 S C 0.833 175.513 174.600 0.132 0.000 1.005 179 S CA 0.425 58.770 58.200 0.241 0.000 0.949 179 S CB -1.193 62.216 63.200 0.347 0.000 0.774 179 S HN 0.073 nan 8.310 nan 0.000 0.510 180 V N -2.153 117.824 119.914 0.105 0.000 2.769 180 V HA 0.648 4.725 4.120 -0.072 0.000 0.312 180 V C 1.114 177.222 176.094 0.024 0.000 1.061 180 V CA -0.222 62.108 62.300 0.050 0.000 0.931 180 V CB 1.138 32.980 31.823 0.033 0.000 1.010 180 V HN 0.152 nan 8.190 nan 0.000 0.433 181 T N 1.769 116.331 114.554 0.013 0.000 2.896 181 T HA 0.090 4.397 4.350 -0.072 0.000 0.263 181 T C 0.812 175.508 174.700 -0.005 0.000 1.050 181 T CA 1.331 63.433 62.100 0.002 0.000 1.140 181 T CB -0.239 68.630 68.868 0.002 0.000 0.877 181 T HN 1.229 nan 8.240 nan 0.000 0.457 182 S N 1.964 117.659 115.700 -0.007 0.000 2.568 182 S HA 0.703 5.130 4.470 -0.072 0.000 0.302 182 S C -2.976 171.612 174.600 -0.020 0.000 1.082 182 S CA -1.581 56.609 58.200 -0.016 0.000 1.009 182 S CB 1.627 64.815 63.200 -0.020 0.000 1.069 182 S HN 0.207 nan 8.310 nan 0.000 0.500 183 P HA 0.106 nan 4.420 nan 0.000 0.265 183 P C -0.840 176.437 177.300 -0.039 0.000 1.187 183 P CA -0.138 62.942 63.100 -0.033 0.000 0.766 183 P CB 0.323 32.000 31.700 -0.038 0.000 0.820 184 L N 2.741 123.939 121.223 -0.042 0.000 2.312 184 L HA 0.400 4.697 4.340 -0.072 0.000 0.281 184 L C 1.058 177.896 176.870 -0.053 0.000 1.070 184 L CA -0.169 54.645 54.840 -0.044 0.000 0.805 184 L CB 1.078 43.106 42.059 -0.050 0.000 1.174 184 L HN 0.491 nan 8.230 nan 0.000 0.434 185 T N 0.046 114.573 114.554 -0.045 0.000 2.893 185 T HA 0.762 5.068 4.350 -0.072 0.000 0.291 185 T C -0.654 174.032 174.700 -0.023 0.000 1.028 185 T CA -0.768 61.305 62.100 -0.045 0.000 0.995 185 T CB 2.168 71.005 68.868 -0.051 0.000 1.051 185 T HN 0.192 nan 8.240 nan 0.000 0.470 186 V N 2.442 122.345 119.914 -0.017 0.000 2.668 186 V HA 0.575 4.652 4.120 -0.072 0.000 0.304 186 V C -0.391 175.753 176.094 0.084 0.000 1.071 186 V CA -0.868 61.449 62.300 0.027 0.000 0.894 186 V CB 1.678 33.511 31.823 0.017 0.000 1.008 186 V HN 1.140 nan 8.190 nan 0.000 0.425 187 E N 3.659 123.941 120.200 0.136 0.000 2.263 187 E HA 0.611 4.918 4.350 -0.072 0.000 0.264 187 E C -1.726 175.066 176.600 0.321 0.000 0.923 187 E CA -0.888 55.648 56.400 0.228 0.000 0.802 187 E CB 2.675 32.469 29.700 0.156 0.000 1.228 187 E HN 0.568 nan 8.360 nan 0.000 0.417 188 W N 2.629 124.068 121.300 0.231 0.000 2.683 188 W HA 0.441 5.058 4.660 -0.071 0.000 0.329 188 W C -1.111 175.553 176.519 0.241 0.000 1.037 188 W CA -0.739 56.739 57.345 0.222 0.000 1.232 188 W CB 1.587 31.199 29.460 0.254 0.000 1.390 188 W HN 0.520 nan 8.180 nan 0.000 0.465 189 R N 4.319 124.500 120.500 -0.533 0.000 2.346 189 R HA 0.718 5.015 4.340 -0.072 0.000 0.311 189 R C 0.327 176.066 176.300 -0.936 0.000 0.983 189 R CA -0.664 55.159 56.100 -0.461 0.000 0.880 189 R CB 1.608 31.749 30.300 -0.265 0.000 1.100 189 R HN 0.550 nan 8.270 nan 0.000 0.453 190 A N 0.000 122.540 122.820 -0.467 0.000 2.254 190 A HA 0.000 4.277 4.320 -0.072 0.000 0.244 190 A CA 0.000 51.851 52.037 -0.310 0.000 0.836 190 A CB 0.000 19.107 19.000 0.179 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486