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 1nd0_1_D DATA FIRST_RESID 1 DATA SEQUENCE RVQLQQSGPG LVKPSQSLSL TcTVTGYSIT SDFANWIRQF PGNKLEWMGY DATA SEQUENCE INYSGFTSHN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcAGLLWYDA DATA SEQUENCE GSWGQGTLVT VSAAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPRGP T 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.353 176.300 0.089 0.000 0.893 1 R CA 0.000 56.158 56.100 0.097 0.000 0.921 1 R CB 0.000 30.341 30.300 0.068 0.000 0.687 2 V N 1.745 121.695 119.914 0.060 0.000 2.546 2 V HA 0.380 4.500 4.120 0.000 0.000 0.284 2 V C -0.908 175.162 176.094 -0.040 0.000 1.050 2 V CA 0.326 62.615 62.300 -0.018 0.000 0.981 2 V CB 1.371 33.055 31.823 -0.231 0.000 0.990 2 V HN 0.548 nan 8.190 nan 0.000 0.474 3 Q N 5.535 125.316 119.800 -0.032 0.000 2.305 3 Q HA 0.539 4.879 4.340 0.000 0.000 0.271 3 Q C -1.795 174.187 176.000 -0.030 0.000 1.046 3 Q CA -0.732 55.060 55.803 -0.018 0.000 0.798 3 Q CB 2.478 31.219 28.738 0.005 0.000 1.286 3 Q HN 0.619 nan 8.270 nan 0.000 0.435 4 L N 1.549 122.758 121.223 -0.023 0.000 2.330 4 L HA 0.531 4.871 4.340 0.000 0.000 0.271 4 L C -0.470 176.387 176.870 -0.022 0.000 1.013 4 L CA -0.328 54.488 54.840 -0.039 0.000 0.816 4 L CB 1.673 43.700 42.059 -0.055 0.000 1.287 4 L HN 0.547 nan 8.230 nan 0.000 0.435 5 Q N 1.275 121.040 119.800 -0.058 0.000 2.275 5 Q HA 0.443 4.783 4.340 0.000 0.000 0.258 5 Q C -1.636 174.327 176.000 -0.063 0.000 0.960 5 Q CA -0.750 55.032 55.803 -0.034 0.000 0.801 5 Q CB 1.823 30.547 28.738 -0.023 0.000 1.302 5 Q HN 0.606 nan 8.270 nan 0.000 0.433 6 Q N 0.940 120.729 119.800 -0.017 0.000 2.260 6 Q HA 0.652 4.992 4.340 0.000 0.000 0.242 6 Q C -0.840 175.163 176.000 0.005 0.000 0.932 6 Q CA -0.270 55.539 55.803 0.011 0.000 0.891 6 Q CB 1.935 30.735 28.738 0.104 0.000 1.222 6 Q HN 0.606 nan 8.270 nan 0.000 0.453 7 S N -0.931 114.774 115.700 0.008 0.000 2.550 7 S HA 0.951 5.421 4.470 0.000 0.000 0.270 7 S C -0.456 174.130 174.600 -0.023 0.000 1.145 7 S CA -0.229 57.964 58.200 -0.013 0.000 0.852 7 S CB 1.979 65.169 63.200 -0.016 0.000 1.119 7 S HN 1.030 nan 8.310 nan 0.000 0.465 8 G N 0.871 109.643 108.800 -0.046 0.000 2.315 8 G HA2 0.544 4.505 3.960 0.000 0.000 0.294 8 G HA3 0.544 4.505 3.960 0.000 0.000 0.294 8 G C -3.530 171.319 174.900 -0.085 0.000 1.300 8 G CA -0.737 44.318 45.100 -0.075 0.000 0.843 8 G HN 0.750 nan 8.290 nan 0.000 0.527 9 P HA 0.411 nan 4.420 nan 0.000 0.274 9 P C 0.855 178.096 177.300 -0.098 0.000 1.237 9 P CA 0.464 63.507 63.100 -0.094 0.000 0.793 9 P CB 1.213 32.856 31.700 -0.095 0.000 0.977 10 G N 0.058 108.801 108.800 -0.094 0.000 2.762 10 G HA2 0.231 4.191 3.960 0.000 0.000 0.209 10 G HA3 0.231 4.191 3.960 0.000 0.000 0.209 10 G C -0.337 174.505 174.900 -0.096 0.000 1.134 10 G CA 0.329 45.371 45.100 -0.096 0.000 0.781 10 G HN 0.417 nan 8.290 nan 0.000 0.528 11 L N 0.848 122.021 121.223 -0.085 0.000 2.408 11 L HA 0.794 5.134 4.340 0.000 0.000 0.268 11 L C -1.334 175.518 176.870 -0.030 0.000 0.986 11 L CA -1.005 53.802 54.840 -0.055 0.000 0.820 11 L CB 2.538 44.567 42.059 -0.050 0.000 1.303 11 L HN -0.139 nan 8.230 nan 0.000 0.411 12 V N 3.951 123.860 119.914 -0.008 0.000 2.841 12 V HA 0.516 4.636 4.120 0.000 0.000 0.310 12 V C -0.548 175.558 176.094 0.020 0.000 1.090 12 V CA -0.960 61.332 62.300 -0.013 0.000 0.930 12 V CB 2.334 34.128 31.823 -0.047 0.000 1.014 12 V HN 0.709 nan 8.190 nan 0.000 0.425 13 K N 3.564 123.973 120.400 0.016 0.000 2.118 13 K HA 0.468 4.788 4.320 0.000 0.000 0.267 13 K C -2.640 173.970 176.600 0.016 0.000 0.991 13 K CA -1.652 54.652 56.287 0.028 0.000 0.916 13 K CB 0.985 33.500 32.500 0.024 0.000 1.041 13 K HN 0.349 nan 8.250 nan 0.000 0.455 14 P HA -0.163 nan 4.420 nan 0.000 0.264 14 P C 0.110 177.411 177.300 0.003 0.000 1.179 14 P CA 0.921 64.030 63.100 0.015 0.000 0.763 14 P CB 0.501 32.212 31.700 0.019 0.000 0.806 15 S N -0.369 115.329 115.700 -0.003 0.000 2.691 15 S HA -0.246 4.224 4.470 0.000 0.000 0.262 15 S C 0.362 174.950 174.600 -0.021 0.000 1.284 15 S CA 0.873 59.067 58.200 -0.011 0.000 1.372 15 S CB -2.192 61.002 63.200 -0.009 0.000 1.693 15 S HN 0.581 nan 8.310 nan 0.000 0.647 16 Q N 1.078 120.864 119.800 -0.023 0.000 2.222 16 Q HA 0.689 5.029 4.340 0.000 0.000 0.211 16 Q C -0.260 175.708 176.000 -0.054 0.000 1.013 16 Q CA -0.253 55.528 55.803 -0.036 0.000 0.993 16 Q CB 0.817 29.535 28.738 -0.034 0.000 1.151 16 Q HN 0.425 nan 8.270 nan 0.000 0.544 17 S N 0.755 116.414 115.700 -0.068 0.000 2.508 17 S HA 0.372 4.842 4.470 0.000 0.000 0.284 17 S C -0.640 173.887 174.600 -0.121 0.000 1.192 17 S CA -0.671 57.473 58.200 -0.094 0.000 1.070 17 S CB 0.568 63.712 63.200 -0.094 0.000 1.004 17 S HN 0.360 nan 8.310 nan 0.000 0.493 18 L N 2.965 124.089 121.223 -0.165 0.000 2.289 18 L HA 0.570 4.910 4.340 0.000 0.000 0.285 18 L C -0.262 176.455 176.870 -0.254 0.000 1.049 18 L CA -0.176 54.528 54.840 -0.227 0.000 0.804 18 L CB 1.470 43.339 42.059 -0.315 0.000 1.195 18 L HN 0.665 nan 8.230 nan 0.000 0.428 19 S N 6.011 121.571 115.700 -0.233 0.000 2.659 19 S HA 0.631 5.101 4.470 0.000 0.000 0.312 19 S C -0.924 173.551 174.600 -0.209 0.000 1.114 19 S CA -0.652 57.425 58.200 -0.204 0.000 1.063 19 S CB 0.707 63.829 63.200 -0.129 0.000 0.996 19 S HN 0.559 nan 8.310 nan 0.000 0.478 20 L N 3.399 124.455 121.223 -0.279 0.000 2.333 20 L HA 0.697 5.037 4.340 0.000 0.000 0.269 20 L C -0.089 176.786 176.870 0.009 0.000 1.010 20 L CA -0.805 53.889 54.840 -0.243 0.000 0.818 20 L CB 2.540 44.259 42.059 -0.566 0.000 1.306 20 L HN 0.499 nan 8.230 nan 0.000 0.430 21 T N -0.029 114.579 114.554 0.090 0.000 2.893 21 T HA 0.386 4.736 4.350 0.000 0.000 0.291 21 T C -1.344 173.309 174.700 -0.078 0.000 1.028 21 T CA -0.411 61.700 62.100 0.019 0.000 0.995 21 T CB 1.922 70.819 68.868 0.047 0.000 1.051 21 T HN 0.636 nan 8.240 nan 0.000 0.470 22 c N 3.193 121.519 118.600 -0.457 0.000 2.383 22 c HA 0.659 5.229 4.570 0.000 0.000 0.330 22 c C -0.019 173.781 174.090 -0.484 0.000 1.168 22 c CA -0.294 55.678 56.329 -0.596 0.000 1.374 22 c CB -0.540 41.149 42.510 -1.369 0.000 2.014 22 c HN 0.939 nan 8.230 nan 0.000 0.439 23 T N 5.343 119.746 114.554 -0.252 0.000 2.799 23 T HA 0.501 4.851 4.350 0.000 0.000 0.286 23 T C -0.160 174.487 174.700 -0.087 0.000 0.973 23 T CA -0.251 61.762 62.100 -0.145 0.000 1.035 23 T CB 1.177 69.995 68.868 -0.083 0.000 0.932 23 T HN 0.574 nan 8.240 nan 0.000 0.469 24 V N 4.262 124.157 119.914 -0.032 0.000 2.435 24 V HA 0.701 4.821 4.120 0.000 0.000 0.290 24 V C 0.477 176.577 176.094 0.009 0.000 1.030 24 V CA -0.820 61.479 62.300 -0.002 0.000 0.881 24 V CB 1.641 33.486 31.823 0.037 0.000 0.983 24 V HN 1.116 nan 8.190 nan 0.000 0.445 25 T N -0.084 114.475 114.554 0.008 0.000 2.906 25 T HA 0.702 5.052 4.350 0.000 0.000 0.295 25 T C 0.684 175.410 174.700 0.043 0.000 1.061 25 T CA 0.001 62.115 62.100 0.023 0.000 1.000 25 T CB 1.778 70.654 68.868 0.014 0.000 1.103 25 T HN 1.761 nan 8.240 nan 0.000 0.486 26 G N -0.015 108.818 108.800 0.055 0.000 2.159 26 G HA2 -0.184 3.776 3.960 0.000 0.000 0.256 26 G HA3 -0.184 3.776 3.960 0.000 0.000 0.256 26 G C -0.270 174.730 174.900 0.166 0.000 0.977 26 G CA 0.478 45.628 45.100 0.083 0.000 0.652 26 G HN 1.243 nan 8.290 nan 0.000 0.531 27 Y N -0.446 119.855 120.300 0.002 0.000 2.522 27 Y HA 0.509 5.059 4.550 0.000 0.000 0.326 27 Y C -0.159 175.757 175.900 0.027 0.000 1.198 27 Y CA -0.274 57.844 58.100 0.029 0.000 1.112 27 Y CB 1.122 39.603 38.460 0.035 0.000 1.342 27 Y HN 0.512 nan 8.280 nan 0.000 0.460 28 S N 4.484 120.248 115.700 0.106 0.000 2.548 28 S HA 0.270 4.740 4.470 0.000 0.000 0.277 28 S C 1.294 176.053 174.600 0.265 0.000 1.315 28 S CA -0.180 58.099 58.200 0.131 0.000 1.050 28 S CB 0.108 63.328 63.200 0.032 0.000 0.918 28 S HN 0.666 nan 8.310 nan 0.000 0.497 29 I N 2.727 123.397 120.570 0.167 0.000 3.001 29 I HA 0.036 4.206 4.170 0.000 0.000 0.268 29 I C 1.431 177.647 176.117 0.166 0.000 1.267 29 I CA 0.951 62.333 61.300 0.137 0.000 1.472 29 I CB -0.976 37.059 38.000 0.059 0.000 1.089 29 I HN 0.675 nan 8.210 nan 0.000 0.468 30 T N -1.789 112.866 114.554 0.168 0.000 3.272 30 T HA 0.292 4.642 4.350 0.000 0.000 0.250 30 T C 0.429 175.269 174.700 0.234 0.000 1.082 30 T CA -0.355 61.854 62.100 0.181 0.000 0.968 30 T CB -0.420 68.520 68.868 0.120 0.000 1.015 30 T HN 0.260 nan 8.240 nan 0.000 0.563 31 S N 1.494 117.356 115.700 0.270 0.000 2.614 31 S HA 0.447 4.917 4.470 0.000 0.000 0.288 31 S C -0.170 174.521 174.600 0.152 0.000 1.137 31 S CA -0.794 57.510 58.200 0.172 0.000 0.992 31 S CB 1.702 65.025 63.200 0.204 0.000 1.026 31 S HN 0.344 nan 8.310 nan 0.000 0.486 32 D N 0.549 120.735 120.400 -0.358 0.000 3.324 32 D HA -0.217 4.423 4.640 0.000 0.000 0.183 32 D C 0.230 176.413 176.300 -0.196 0.000 1.646 32 D CA 2.124 55.870 54.000 -0.424 0.000 2.139 32 D CB -0.997 39.563 40.800 -0.400 0.000 1.346 32 D HN 0.504 nan 8.370 nan 0.000 0.405 33 F N 1.325 121.292 119.950 0.029 0.000 2.352 33 F HA 0.543 5.070 4.527 0.000 0.000 0.304 33 F C 1.314 177.182 175.800 0.112 0.000 1.215 33 F CA 0.195 58.217 58.000 0.037 0.000 1.121 33 F CB 0.510 39.436 39.000 -0.123 0.000 1.329 33 F HN 0.116 nan 8.300 nan 0.000 0.528 34 A N 0.119 123.107 122.820 0.280 0.000 2.726 34 A HA 0.821 5.141 4.320 0.000 0.000 0.248 34 A C -1.066 176.498 177.584 -0.034 0.000 1.249 34 A CA -0.634 51.447 52.037 0.074 0.000 0.846 34 A CB 1.448 20.457 19.000 0.016 0.000 1.391 34 A HN 0.735 nan 8.150 nan 0.000 0.497 35 N N -2.435 116.215 118.700 -0.083 0.000 4.104 35 N HA 0.138 4.878 4.740 0.000 0.000 0.214 35 N C -2.322 173.184 175.510 -0.006 0.000 1.270 35 N CA -0.182 52.934 53.050 0.111 0.000 0.894 35 N CB 0.702 39.300 38.487 0.186 0.000 1.495 35 N HN 0.670 nan 8.380 nan 0.000 0.506 36 W N 1.683 123.056 121.300 0.122 0.000 2.538 36 W HA 0.693 5.353 4.660 0.000 0.000 0.322 36 W C -0.295 176.211 176.519 -0.021 0.000 1.028 36 W CA -0.432 56.950 57.345 0.062 0.000 1.228 36 W CB 1.142 30.633 29.460 0.051 0.000 1.356 36 W HN 0.268 nan 8.180 nan 0.000 0.452 37 I N 4.033 124.772 120.570 0.282 0.000 2.730 37 I HA 0.547 4.717 4.170 0.000 0.000 0.298 37 I C -0.292 175.936 176.117 0.185 0.000 1.089 37 I CA -1.352 60.063 61.300 0.191 0.000 1.041 37 I CB 2.133 40.211 38.000 0.130 0.000 1.235 37 I HN 0.366 nan 8.210 nan 0.000 0.423 38 R N 3.829 124.310 120.500 -0.032 0.000 2.807 38 R HA 0.686 5.026 4.340 0.000 0.000 0.276 38 R C -1.305 174.772 176.300 -0.372 0.000 0.979 38 R CA -0.944 54.910 56.100 -0.411 0.000 0.928 38 R CB 2.058 31.715 30.300 -1.072 0.000 1.191 38 R HN 0.585 nan 8.270 nan 0.000 0.471 39 Q N 2.400 121.963 119.800 -0.394 0.000 2.325 39 Q HA 0.349 4.689 4.340 0.000 0.000 0.270 39 Q C -1.497 174.272 176.000 -0.385 0.000 1.020 39 Q CA -0.729 54.937 55.803 -0.228 0.000 0.785 39 Q CB 1.169 29.972 28.738 0.109 0.000 1.259 39 Q HN 0.530 nan 8.270 nan 0.000 0.452 40 F N 3.610 123.566 119.950 0.009 0.000 2.375 40 F HA 0.329 4.856 4.527 0.000 0.000 0.313 40 F C -1.193 174.624 175.800 0.028 0.000 1.176 40 F CA -1.950 56.053 58.000 0.006 0.000 1.142 40 F CB -0.036 38.972 39.000 0.015 0.000 1.275 40 F HN 0.599 nan 8.300 nan 0.000 0.544 41 P HA -0.167 nan 4.420 nan 0.000 0.218 41 P C 1.343 178.721 177.300 0.130 0.000 1.154 41 P CA 2.056 65.249 63.100 0.155 0.000 0.872 41 P CB -0.038 31.750 31.700 0.146 0.000 0.790 42 G N -1.588 107.296 108.800 0.141 0.000 3.026 42 G HA2 -0.095 3.865 3.960 0.000 0.000 0.208 42 G HA3 -0.095 3.865 3.960 0.000 0.000 0.208 42 G C 0.217 175.181 174.900 0.106 0.000 1.169 42 G CA -0.039 45.124 45.100 0.105 0.000 0.788 42 G HN 0.170 nan 8.290 nan 0.000 0.533 43 N N -0.536 118.239 118.700 0.125 0.000 2.815 43 N HA -0.126 4.614 4.740 0.000 0.000 0.249 43 N C -0.033 175.552 175.510 0.124 0.000 1.114 43 N CA 0.913 54.027 53.050 0.107 0.000 0.717 43 N CB -0.777 37.753 38.487 0.071 0.000 1.074 43 N HN 0.422 nan 8.380 nan 0.000 0.555 44 K N 1.284 121.797 120.400 0.188 0.000 2.201 44 K HA 0.398 4.718 4.320 0.000 0.000 0.278 44 K C -0.053 176.692 176.600 0.242 0.000 1.027 44 K CA -0.266 56.147 56.287 0.211 0.000 0.909 44 K CB 0.756 33.399 32.500 0.238 0.000 1.062 44 K HN 0.178 nan 8.250 nan 0.000 0.465 45 L N 3.006 124.347 121.223 0.197 0.000 2.322 45 L HA 0.415 4.755 4.340 0.000 0.000 0.279 45 L C 0.156 177.170 176.870 0.238 0.000 1.036 45 L CA -0.436 54.521 54.840 0.196 0.000 0.807 45 L CB 1.433 43.613 42.059 0.201 0.000 1.226 45 L HN 0.670 nan 8.230 nan 0.000 0.433 46 E N 1.990 122.325 120.200 0.225 0.000 2.275 46 E HA 0.155 4.505 4.350 0.000 0.000 0.270 46 E C -1.843 174.918 176.600 0.269 0.000 0.882 46 E CA -0.790 55.771 56.400 0.268 0.000 0.758 46 E CB 1.616 31.509 29.700 0.322 0.000 1.195 46 E HN 0.497 nan 8.360 nan 0.000 0.419 47 W N 7.169 128.555 121.300 0.144 0.000 2.345 47 W HA 0.244 4.904 4.660 0.000 0.000 0.308 47 W C 0.091 176.698 176.519 0.147 0.000 1.273 47 W CA -0.196 57.232 57.345 0.138 0.000 1.243 47 W CB 0.759 30.294 29.460 0.125 0.000 1.260 47 W HN 0.718 nan 8.180 nan 0.000 0.509 48 M N 4.679 123.960 119.600 -0.531 0.000 2.429 48 M HA 0.329 4.809 4.480 0.000 0.000 0.265 48 M C 1.084 176.759 176.300 -1.042 0.000 1.120 48 M CA 1.288 56.270 55.300 -0.530 0.000 1.173 48 M CB -0.066 32.439 32.600 -0.158 0.000 1.343 48 M HN 0.582 nan 8.290 nan 0.000 0.464 49 G N -0.657 107.381 108.800 -1.271 0.000 2.324 49 G HA2 0.368 4.328 3.960 0.000 0.000 0.293 49 G HA3 0.368 4.328 3.960 0.000 0.000 0.293 49 G C -2.253 172.637 174.900 -0.016 0.000 1.297 49 G CA -0.769 43.781 45.100 -0.916 0.000 0.853 49 G HN 0.263 nan 8.290 nan 0.000 0.535 50 Y N -1.706 118.738 120.300 0.240 0.000 2.689 50 Y HA 0.881 5.431 4.550 0.000 0.000 0.333 50 Y C -1.209 174.769 175.900 0.130 0.000 1.190 50 Y CA -2.200 56.039 58.100 0.231 0.000 1.063 50 Y CB 1.544 40.210 38.460 0.343 0.000 1.294 50 Y HN 0.966 nan 8.280 nan 0.000 0.466 51 I N 3.338 124.165 120.570 0.429 0.000 2.586 51 I HA 0.380 4.550 4.170 0.000 0.000 0.288 51 I C -1.593 174.566 176.117 0.070 0.000 1.147 51 I CA -0.662 60.776 61.300 0.230 0.000 1.047 51 I CB 1.319 39.383 38.000 0.107 0.000 1.244 51 I HN 0.963 nan 8.210 nan 0.000 0.429 52 N N 5.517 124.215 118.700 -0.004 0.000 2.418 52 N HA 0.121 4.861 4.740 0.000 0.000 0.283 52 N C 0.792 176.156 175.510 -0.244 0.000 1.267 52 N CA 0.109 53.025 53.050 -0.223 0.000 0.975 52 N CB -0.008 38.080 38.487 -0.665 0.000 1.167 52 N HN 0.653 nan 8.380 nan 0.000 0.581 53 Y N -2.110 118.103 120.300 -0.144 0.000 2.241 53 Y HA -0.102 4.449 4.550 0.000 0.000 0.286 53 Y C 1.858 177.716 175.900 -0.070 0.000 1.166 53 Y CA 1.391 59.447 58.100 -0.075 0.000 1.203 53 Y CB -1.135 37.294 38.460 -0.051 0.000 0.977 53 Y HN 0.488 nan 8.280 nan 0.000 0.529 54 S N -0.645 114.636 115.700 -0.698 0.000 2.605 54 S HA 0.430 4.900 4.470 0.000 0.000 0.217 54 S C 1.644 176.144 174.600 -0.168 0.000 0.958 54 S CA 0.109 58.093 58.200 -0.359 0.000 0.919 54 S CB -0.371 62.537 63.200 -0.487 0.000 0.780 54 S HN 1.118 nan 8.310 nan 0.000 0.507 55 G N 0.667 109.389 108.800 -0.129 0.000 2.176 55 G HA2 -0.272 3.688 3.960 0.000 0.000 0.253 55 G HA3 -0.272 3.688 3.960 0.000 0.000 0.253 55 G C -0.167 174.760 174.900 0.044 0.000 0.979 55 G CA 0.009 45.100 45.100 -0.015 0.000 0.641 55 G HN 0.617 nan 8.290 nan 0.000 0.530 56 F N 3.360 123.222 119.950 -0.145 0.000 2.471 56 F HA 0.566 5.093 4.527 0.000 0.000 0.353 56 F C 1.001 176.862 175.800 0.102 0.000 1.113 56 F CA 0.432 58.400 58.000 -0.053 0.000 1.262 56 F CB 0.979 39.895 39.000 -0.141 0.000 1.146 56 F HN 0.351 nan 8.300 nan 0.000 0.578 57 T N 1.812 115.911 114.554 -0.759 0.000 2.942 57 T HA 0.692 5.042 4.350 0.000 0.000 0.289 57 T C -0.699 173.544 174.700 -0.762 0.000 1.044 57 T CA -0.862 60.944 62.100 -0.490 0.000 1.023 57 T CB 1.572 70.324 68.868 -0.194 0.000 1.123 57 T HN 0.733 nan 8.240 nan 0.000 0.512 58 S N 1.030 116.407 115.700 -0.539 0.000 2.563 58 S HA 0.467 4.937 4.470 0.000 0.000 0.279 58 S C -1.579 172.853 174.600 -0.280 0.000 1.155 58 S CA -0.863 57.059 58.200 -0.463 0.000 0.928 58 S CB 0.612 63.477 63.200 -0.558 0.000 1.107 58 S HN 1.180 nan 8.310 nan 0.000 0.462 59 H N 2.515 121.475 119.070 -0.184 0.000 2.895 59 H HA 0.515 5.071 4.556 0.000 0.000 0.373 59 H C -0.706 174.527 175.328 -0.157 0.000 1.174 59 H CA -0.915 54.937 56.048 -0.327 0.000 1.144 59 H CB 1.027 30.634 29.762 -0.257 0.000 1.793 59 H HN 0.549 nan 8.280 nan 0.000 0.551 60 N N 1.664 120.252 118.700 -0.187 0.000 2.458 60 N HA 0.007 4.747 4.740 0.000 0.000 0.258 60 N C -1.734 173.850 175.510 0.123 0.000 1.219 60 N CA -1.150 51.953 53.050 0.088 0.000 0.902 60 N CB 1.044 39.567 38.487 0.060 0.000 1.076 60 N HN 0.437 nan 8.380 nan 0.000 0.455 61 P HA -0.075 nan 4.420 nan 0.000 0.225 61 P C 1.100 178.456 177.300 0.095 0.000 1.148 61 P CA 0.969 64.128 63.100 0.098 0.000 0.779 61 P CB 0.106 31.849 31.700 0.072 0.000 0.780 62 S N -1.063 114.694 115.700 0.096 0.000 2.500 62 S HA -0.063 4.407 4.470 0.000 0.000 0.239 62 S C 1.354 175.993 174.600 0.066 0.000 0.989 62 S CA 0.932 59.179 58.200 0.079 0.000 0.951 62 S CB -1.153 62.102 63.200 0.091 0.000 0.759 62 S HN 0.166 nan 8.310 nan 0.000 0.523 63 L N 0.328 121.592 121.223 0.069 0.000 2.857 63 L HA 0.357 4.697 4.340 0.000 0.000 0.249 63 L C 0.626 177.511 176.870 0.024 0.000 1.172 63 L CA -0.508 54.352 54.840 0.033 0.000 0.980 63 L CB -0.076 41.980 42.059 -0.004 0.000 1.299 63 L HN 0.148 nan 8.230 nan 0.000 0.535 64 K N 1.984 122.428 120.400 0.072 0.000 2.539 64 K HA -0.207 4.113 4.320 0.000 0.000 0.271 64 K C 1.215 177.827 176.600 0.020 0.000 1.004 64 K CA 1.066 57.402 56.287 0.082 0.000 1.117 64 K CB 0.286 32.830 32.500 0.073 0.000 0.815 64 K HN 0.417 nan 8.250 nan 0.000 0.481 65 S N 2.239 117.945 115.700 0.009 0.000 3.319 65 S HA -0.263 4.207 4.470 0.000 0.000 0.319 65 S C 0.516 175.074 174.600 -0.071 0.000 1.236 65 S CA 1.716 59.897 58.200 -0.033 0.000 0.964 65 S CB -1.180 62.018 63.200 -0.004 0.000 1.040 65 S HN 0.899 nan 8.310 nan 0.000 0.620 66 R N -0.609 119.830 120.500 -0.102 0.000 2.453 66 R HA 0.528 4.868 4.340 0.000 0.000 0.233 66 R C 0.691 176.897 176.300 -0.157 0.000 0.895 66 R CA 0.415 56.453 56.100 -0.103 0.000 1.028 66 R CB 0.595 30.854 30.300 -0.069 0.000 1.255 66 R HN 0.661 nan 8.270 nan 0.000 0.571 67 I N 0.397 120.821 120.570 -0.242 0.000 2.562 67 I HA 0.302 4.472 4.170 0.000 0.000 0.301 67 I C -1.084 174.829 176.117 -0.340 0.000 1.003 67 I CA -0.468 60.654 61.300 -0.297 0.000 1.127 67 I CB 2.059 39.860 38.000 -0.332 0.000 1.304 67 I HN -0.145 nan 8.210 nan 0.000 0.446 68 S N 7.171 122.732 115.700 -0.231 0.000 2.614 68 S HA 0.612 5.083 4.470 0.000 0.000 0.275 68 S C -1.143 173.424 174.600 -0.054 0.000 1.161 68 S CA -0.570 57.540 58.200 -0.150 0.000 0.969 68 S CB 1.032 64.165 63.200 -0.111 0.000 1.059 68 S HN 0.470 nan 8.310 nan 0.000 0.482 69 I N 4.612 125.201 120.570 0.031 0.000 2.410 69 I HA 0.410 4.580 4.170 0.000 0.000 0.286 69 I C 0.284 176.530 176.117 0.216 0.000 1.009 69 I CA -0.384 61.033 61.300 0.194 0.000 1.111 69 I CB 2.041 40.204 38.000 0.271 0.000 1.262 69 I HN 0.734 nan 8.210 nan 0.000 0.443 70 T N 3.213 117.949 114.554 0.304 0.000 2.883 70 T HA 0.836 5.186 4.350 0.000 0.000 0.284 70 T C -0.464 174.528 174.700 0.487 0.000 1.041 70 T CA -0.981 61.291 62.100 0.287 0.000 1.007 70 T CB 2.303 71.269 68.868 0.163 0.000 1.220 70 T HN 0.727 nan 8.240 nan 0.000 0.552 71 R N -0.440 120.299 120.500 0.398 0.000 2.799 71 R HA 0.688 5.028 4.340 0.000 0.000 0.270 71 R C -1.895 174.651 176.300 0.410 0.000 1.010 71 R CA -0.915 55.461 56.100 0.460 0.000 0.916 71 R CB 1.521 31.982 30.300 0.270 0.000 1.228 71 R HN 0.597 nan 8.270 nan 0.000 0.469 72 D N 1.592 122.260 120.400 0.447 0.000 2.404 72 D HA 0.073 4.713 4.640 0.000 0.000 0.267 72 D C 0.532 176.951 176.300 0.198 0.000 1.194 72 D CA -0.372 53.817 54.000 0.315 0.000 0.910 72 D CB 1.624 42.675 40.800 0.419 0.000 1.090 72 D HN 0.715 nan 8.370 nan 0.000 0.511 73 T N -0.402 114.239 114.554 0.144 0.000 2.897 73 T HA -0.139 4.212 4.350 0.000 0.000 0.271 73 T C 1.717 176.470 174.700 0.088 0.000 1.084 73 T CA 1.036 63.200 62.100 0.106 0.000 1.123 73 T CB 0.044 68.963 68.868 0.085 0.000 0.865 73 T HN 0.124 nan 8.240 nan 0.000 0.496 74 S N 1.702 117.455 115.700 0.089 0.000 2.383 74 S HA 0.034 4.504 4.470 0.000 0.000 0.227 74 S C 1.776 176.418 174.600 0.070 0.000 1.026 74 S CA 0.784 59.025 58.200 0.070 0.000 0.981 74 S CB -0.130 63.109 63.200 0.064 0.000 0.818 74 S HN 0.614 nan 8.310 nan 0.000 0.472 75 K N 0.908 121.363 120.400 0.091 0.000 2.372 75 K HA 0.239 4.559 4.320 0.000 0.000 0.200 75 K C -0.100 176.539 176.600 0.066 0.000 1.022 75 K CA -0.156 56.178 56.287 0.079 0.000 1.125 75 K CB 0.039 32.601 32.500 0.103 0.000 0.855 75 K HN 0.182 nan 8.250 nan 0.000 0.524 76 N N 2.792 121.537 118.700 0.076 0.000 2.725 76 N HA -0.207 4.533 4.740 0.000 0.000 0.251 76 N C -1.376 174.166 175.510 0.055 0.000 1.031 76 N CA 0.847 53.939 53.050 0.071 0.000 0.720 76 N CB -0.616 37.904 38.487 0.055 0.000 0.930 76 N HN 0.346 nan 8.380 nan 0.000 0.543 77 Q N -0.132 119.692 119.800 0.041 0.000 2.413 77 Q HA 0.645 4.985 4.340 0.000 0.000 0.276 77 Q C -0.566 175.341 176.000 -0.155 0.000 1.099 77 Q CA -0.973 54.748 55.803 -0.136 0.000 0.814 77 Q CB 1.431 29.966 28.738 -0.338 0.000 1.379 77 Q HN 0.290 nan 8.270 nan 0.000 0.436 78 F N -1.038 118.585 119.950 -0.545 0.000 2.611 78 F HA 0.867 5.394 4.527 0.000 0.000 0.324 78 F C -1.245 174.256 175.800 -0.498 0.000 1.061 78 F CA -1.300 56.500 58.000 -0.333 0.000 0.954 78 F CB 0.946 39.891 39.000 -0.091 0.000 1.301 78 F HN 0.384 nan 8.300 nan 0.000 0.482 79 F N 0.626 120.824 119.950 0.413 0.000 2.675 79 F HA 0.767 5.294 4.527 0.000 0.000 0.324 79 F C -1.180 174.848 175.800 0.380 0.000 1.106 79 F CA -1.181 57.035 58.000 0.360 0.000 0.970 79 F CB 1.792 40.866 39.000 0.123 0.000 1.385 79 F HN 0.618 nan 8.300 nan 0.000 0.489 80 L N 1.462 122.689 121.223 0.008 0.000 2.408 80 L HA 0.610 4.950 4.340 0.000 0.000 0.268 80 L C -1.360 175.310 176.870 -0.333 0.000 0.986 80 L CA -0.185 54.349 54.840 -0.509 0.000 0.820 80 L CB 1.880 42.991 42.059 -1.580 0.000 1.303 80 L HN 0.517 nan 8.230 nan 0.000 0.411 81 Q N 3.709 123.354 119.800 -0.259 0.000 2.356 81 Q HA 0.849 5.189 4.340 0.000 0.000 0.270 81 Q C -1.579 174.284 176.000 -0.227 0.000 1.058 81 Q CA -0.466 55.209 55.803 -0.213 0.000 0.802 81 Q CB 2.719 31.370 28.738 -0.144 0.000 1.303 81 Q HN 0.749 nan 8.270 nan 0.000 0.444 82 V N -1.372 118.529 119.914 -0.023 0.000 3.121 82 V HA 0.763 4.883 4.120 0.000 0.000 0.263 82 V C -0.928 175.174 176.094 0.013 0.000 1.795 82 V CA -0.652 61.646 62.300 -0.004 0.000 0.979 82 V CB 1.372 33.185 31.823 -0.015 0.000 1.335 82 V HN 0.863 nan 8.190 nan 0.000 0.462 83 T N -2.280 112.294 114.554 0.034 0.000 2.838 83 T HA 0.593 4.943 4.350 0.000 0.000 0.292 83 T C 1.165 175.900 174.700 0.059 0.000 1.113 83 T CA 0.216 62.338 62.100 0.037 0.000 1.008 83 T CB 1.411 70.296 68.868 0.028 0.000 1.259 83 T HN 2.285 nan 8.240 nan 0.000 0.520 84 T N -0.903 113.685 114.554 0.058 0.000 2.869 84 T HA -0.139 4.211 4.350 0.000 0.000 0.270 84 T C 1.309 176.065 174.700 0.094 0.000 1.082 84 T CA 1.472 63.619 62.100 0.078 0.000 1.123 84 T CB -0.651 68.257 68.868 0.066 0.000 0.856 84 T HN 0.710 nan 8.240 nan 0.000 0.499 85 E N 1.796 122.040 120.200 0.073 0.000 2.268 85 E HA -0.100 4.250 4.350 0.000 0.000 0.195 85 E C 1.501 178.207 176.600 0.176 0.000 0.995 85 E CA 0.847 57.288 56.400 0.067 0.000 0.836 85 E CB -0.453 29.252 29.700 0.008 0.000 0.763 85 E HN 0.645 nan 8.360 nan 0.000 0.491 86 D N 1.299 121.816 120.400 0.194 0.000 2.363 86 D HA -0.024 4.616 4.640 0.000 0.000 0.226 86 D C -0.014 176.477 176.300 0.320 0.000 1.020 86 D CA 0.417 54.590 54.000 0.288 0.000 0.892 86 D CB -0.055 40.862 40.800 0.194 0.000 0.900 86 D HN 0.021 nan 8.370 nan 0.000 0.531 87 T N 1.450 116.158 114.554 0.256 0.000 2.817 87 T HA 0.409 4.759 4.350 0.000 0.000 0.295 87 T C 0.298 175.120 174.700 0.203 0.000 0.958 87 T CA 0.019 62.249 62.100 0.216 0.000 1.157 87 T CB 0.964 69.937 68.868 0.175 0.000 0.898 87 T HN 0.156 nan 8.240 nan 0.000 0.536 88 A N 3.308 126.177 122.820 0.081 0.000 2.438 88 A HA 0.658 4.978 4.320 0.000 0.000 0.301 88 A C -0.566 176.888 177.584 -0.216 0.000 1.101 88 A CA -0.994 50.934 52.037 -0.182 0.000 0.621 88 A CB 0.752 19.332 19.000 -0.699 0.000 1.350 88 A HN 0.520 nan 8.150 nan 0.000 0.496 89 T N 1.402 115.745 114.554 -0.353 0.000 2.743 89 T HA 0.571 4.921 4.350 0.000 0.000 0.292 89 T C -1.346 173.042 174.700 -0.521 0.000 0.972 89 T CA 0.443 62.346 62.100 -0.328 0.000 0.967 89 T CB -0.151 68.532 68.868 -0.307 0.000 0.926 89 T HN 0.322 nan 8.240 nan 0.000 0.459 90 Y N 2.647 122.772 120.300 -0.291 0.000 2.326 90 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 90 Y C -0.201 175.629 175.900 -0.118 0.000 1.023 90 Y CA -0.816 57.197 58.100 -0.145 0.000 1.143 90 Y CB 0.680 39.077 38.460 -0.105 0.000 1.183 90 Y HN 0.565 nan 8.280 nan 0.000 0.485 91 Y N 1.457 121.950 120.300 0.321 0.000 2.509 91 Y HA 0.605 5.155 4.550 0.000 0.000 0.341 91 Y C -0.044 175.954 175.900 0.163 0.000 1.038 91 Y CA -1.490 56.771 58.100 0.268 0.000 1.089 91 Y CB 1.488 40.155 38.460 0.345 0.000 1.241 91 Y HN 0.669 nan 8.280 nan 0.000 0.468 92 c N 0.549 119.195 118.600 0.076 0.000 2.456 92 c HA 1.029 5.599 4.570 0.000 0.000 0.325 92 c C -0.300 173.627 174.090 -0.272 0.000 1.217 92 c CA -0.983 55.130 56.329 -0.360 0.000 1.687 92 c CB 0.373 42.340 42.510 -0.906 0.000 2.270 92 c HN 1.021 nan 8.230 nan 0.000 0.499 93 A N 1.520 124.124 122.820 -0.361 0.000 2.517 93 A HA 0.887 5.207 4.320 0.000 0.000 0.297 93 A C -0.409 176.990 177.584 -0.309 0.000 1.050 93 A CA 0.210 51.941 52.037 -0.509 0.000 0.694 93 A CB 1.079 19.271 19.000 -1.345 0.000 1.277 93 A HN 1.989 nan 8.150 nan 0.000 0.400 94 G N 0.660 109.304 108.800 -0.259 0.000 2.417 94 G HA2 0.610 4.570 3.960 0.000 0.000 0.320 94 G HA3 0.610 4.570 3.960 0.000 0.000 0.320 94 G C -1.318 173.611 174.900 0.049 0.000 1.204 94 G CA -0.325 44.651 45.100 -0.207 0.000 0.923 94 G HN 0.527 nan 8.290 nan 0.000 0.466 95 L N 1.377 122.753 121.223 0.254 0.000 2.370 95 L HA 0.458 4.799 4.340 0.000 0.000 0.266 95 L C 0.252 177.287 176.870 0.274 0.000 1.002 95 L CA -0.689 54.318 54.840 0.280 0.000 0.818 95 L CB 2.121 44.240 42.059 0.099 0.000 1.325 95 L HN 0.399 nan 8.230 nan 0.000 0.418 96 L N 2.586 123.804 121.223 -0.009 0.000 2.513 96 L HA -0.077 4.263 4.340 0.000 0.000 0.272 96 L C 1.203 178.054 176.870 -0.033 0.000 1.187 96 L CA 0.268 54.937 54.840 -0.286 0.000 0.895 96 L CB 0.422 42.292 42.059 -0.314 0.000 1.147 96 L HN 0.784 nan 8.230 nan 0.000 0.483 97 W N 3.471 124.691 121.300 -0.132 0.000 2.318 97 W HA -0.321 4.339 4.660 0.000 0.000 0.313 97 W C 2.008 178.526 176.519 -0.001 0.000 1.221 97 W CA 1.884 59.211 57.345 -0.030 0.000 1.266 97 W CB -0.194 29.349 29.460 0.138 0.000 1.150 97 W HN 0.653 nan 8.180 nan 0.000 0.496 98 Y N 2.247 122.542 120.300 -0.008 0.000 2.097 98 Y HA -0.306 4.244 4.550 0.000 0.000 0.282 98 Y C 2.248 178.049 175.900 -0.165 0.000 1.152 98 Y CA 3.174 61.217 58.100 -0.095 0.000 1.136 98 Y CB -0.608 37.830 38.460 -0.036 0.000 0.975 98 Y HN 0.172 nan 8.280 nan 0.000 0.498 99 D N -2.316 117.974 120.400 -0.182 0.000 3.203 99 D HA 0.254 4.894 4.640 0.000 0.000 0.249 99 D C 0.966 177.162 176.300 -0.174 0.000 1.522 99 D CA 0.718 54.563 54.000 -0.258 0.000 1.248 99 D CB -0.886 39.833 40.800 -0.134 0.000 1.126 99 D HN 0.255 nan 8.370 nan 0.000 0.326 100 A N 0.334 123.203 122.820 0.083 0.000 2.930 100 A HA 0.143 4.463 4.320 0.000 0.000 0.273 100 A C 0.955 178.672 177.584 0.222 0.000 1.435 100 A CA 0.830 52.952 52.037 0.142 0.000 0.780 100 A CB -2.363 16.726 19.000 0.148 0.000 1.034 100 A HN 0.901 nan 8.150 nan 0.000 0.562 101 G N -0.230 108.680 108.800 0.183 0.000 2.365 101 G HA2 0.523 4.483 3.960 0.000 0.000 0.249 101 G HA3 0.523 4.483 3.960 0.000 0.000 0.249 101 G C 0.029 175.054 174.900 0.208 0.000 1.288 101 G CA 0.715 45.939 45.100 0.207 0.000 0.887 101 G HN 1.118 nan 8.290 nan 0.000 0.524 102 S N 1.071 116.859 115.700 0.147 0.000 2.594 102 S HA 0.511 4.981 4.470 0.000 0.000 0.296 102 S C -1.271 173.441 174.600 0.187 0.000 1.124 102 S CA -0.509 57.786 58.200 0.159 0.000 1.011 102 S CB 1.157 64.358 63.200 0.000 0.000 1.016 102 S HN 0.592 nan 8.310 nan 0.000 0.485 103 W N 1.410 122.680 121.300 -0.049 0.000 2.578 103 W HA 0.717 5.377 4.660 0.000 0.000 0.346 103 W C 0.806 177.331 176.519 0.010 0.000 1.075 103 W CA -0.656 56.671 57.345 -0.030 0.000 1.233 103 W CB 0.531 29.929 29.460 -0.104 0.000 1.358 103 W HN 0.814 nan 8.180 nan 0.000 0.574 104 G N 0.818 109.790 108.800 0.288 0.000 2.535 104 G HA2 0.223 4.183 3.960 0.000 0.000 0.282 104 G HA3 0.223 4.183 3.960 0.000 0.000 0.282 104 G C 0.650 175.738 174.900 0.314 0.000 1.350 104 G CA -0.280 44.947 45.100 0.210 0.000 1.039 104 G HN 0.471 nan 8.290 nan 0.000 0.509 105 Q N -0.615 119.315 119.800 0.216 0.000 2.269 105 Q HA 0.252 4.592 4.340 0.000 0.000 0.201 105 Q C 0.898 177.049 176.000 0.253 0.000 0.946 105 Q CA 1.165 57.099 55.803 0.217 0.000 0.877 105 Q CB -0.411 28.390 28.738 0.106 0.000 0.963 105 Q HN 1.885 nan 8.270 nan 0.000 0.472 106 G N 0.223 109.110 108.800 0.144 0.000 2.675 106 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 106 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 106 G C -1.110 173.718 174.900 -0.120 0.000 1.215 106 G CA -0.189 44.791 45.100 -0.201 0.000 0.777 106 G HN 0.419 nan 8.290 nan 0.000 0.638 107 T N 0.797 115.276 114.554 -0.126 0.000 2.928 107 T HA 0.540 4.890 4.350 0.000 0.000 0.296 107 T C -0.192 174.479 174.700 -0.048 0.000 1.000 107 T CA -0.498 61.567 62.100 -0.060 0.000 0.989 107 T CB 1.117 69.971 68.868 -0.024 0.000 1.005 107 T HN 1.595 nan 8.240 nan 0.000 0.442 108 L N 6.312 127.501 121.223 -0.056 0.000 2.410 108 L HA 0.607 4.947 4.340 0.000 0.000 0.273 108 L C -0.835 176.028 176.870 -0.013 0.000 1.152 108 L CA 0.318 55.135 54.840 -0.038 0.000 0.855 108 L CB 0.722 42.745 42.059 -0.059 0.000 1.129 108 L HN 0.506 nan 8.230 nan 0.000 0.463 109 V N 4.656 124.599 119.914 0.048 0.000 2.483 109 V HA 0.463 4.583 4.120 0.000 0.000 0.297 109 V C -0.094 176.032 176.094 0.053 0.000 1.027 109 V CA -0.534 61.786 62.300 0.033 0.000 0.855 109 V CB 1.825 33.672 31.823 0.039 0.000 0.995 109 V HN 0.873 nan 8.190 nan 0.000 0.424 110 T N 4.398 118.956 114.554 0.008 0.000 2.779 110 T HA 0.513 4.863 4.350 0.000 0.000 0.280 110 T C -0.338 174.400 174.700 0.063 0.000 0.987 110 T CA -0.362 61.762 62.100 0.040 0.000 0.966 110 T CB 1.657 70.508 68.868 -0.028 0.000 0.933 110 T HN 0.310 nan 8.240 nan 0.000 0.442 111 V N 3.567 123.543 119.914 0.102 0.000 2.294 111 V HA 0.674 4.794 4.120 0.000 0.000 0.272 111 V C 0.061 176.233 176.094 0.130 0.000 1.027 111 V CA -0.280 62.076 62.300 0.094 0.000 0.823 111 V CB 0.765 32.636 31.823 0.080 0.000 1.030 111 V HN 0.923 nan 8.190 nan 0.000 0.457 112 S N 3.402 119.196 115.700 0.158 0.000 2.570 112 S HA 0.734 5.204 4.470 0.000 0.000 0.270 112 S C 0.680 175.365 174.600 0.141 0.000 1.149 112 S CA 0.291 58.600 58.200 0.181 0.000 0.837 112 S CB 2.169 65.584 63.200 0.358 0.000 1.124 112 S HN 0.742 nan 8.310 nan 0.000 0.465 113 A N 1.891 124.755 122.820 0.074 0.000 2.081 113 A HA 0.661 4.982 4.320 0.000 0.000 0.214 113 A C 1.259 178.860 177.584 0.027 0.000 1.158 113 A CA 0.824 52.886 52.037 0.042 0.000 0.724 113 A CB -1.059 17.945 19.000 0.007 0.000 0.826 113 A HN 1.511 nan 8.150 nan 0.000 0.463 114 A N 1.048 123.846 122.820 -0.037 0.000 2.586 114 A HA 0.320 4.640 4.320 0.000 0.000 0.231 114 A C 0.538 178.138 177.584 0.025 0.000 1.055 114 A CA 0.579 52.499 52.037 -0.195 0.000 0.756 114 A CB -0.190 18.325 19.000 -0.808 0.000 0.988 114 A HN 0.666 nan 8.150 nan 0.000 0.509 115 K N 1.339 121.743 120.400 0.007 0.000 2.118 115 K HA 0.464 4.784 4.320 0.000 0.000 0.267 115 K C -0.470 176.293 176.600 0.272 0.000 0.991 115 K CA -0.383 55.982 56.287 0.130 0.000 0.916 115 K CB 0.659 33.198 32.500 0.066 0.000 1.041 115 K HN 0.436 nan 8.250 nan 0.000 0.455 116 T N 2.600 117.319 114.554 0.276 0.000 2.867 116 T HA 0.066 4.416 4.350 0.000 0.000 0.297 116 T C -0.518 174.342 174.700 0.266 0.000 0.989 116 T CA 0.089 62.373 62.100 0.306 0.000 1.159 116 T CB 0.221 69.189 68.868 0.166 0.000 0.928 116 T HN 0.611 nan 8.240 nan 0.000 0.538 117 T N 2.762 117.524 114.554 0.347 0.000 2.879 117 T HA 0.616 4.966 4.350 0.000 0.000 0.290 117 T C 0.255 175.130 174.700 0.292 0.000 0.993 117 T CA -0.758 61.495 62.100 0.254 0.000 0.975 117 T CB 1.502 70.488 68.868 0.196 0.000 0.981 117 T HN 0.758 nan 8.240 nan 0.000 0.439 118 A N 5.089 128.042 122.820 0.221 0.000 2.406 118 A HA 0.638 4.958 4.320 0.000 0.000 0.243 118 A C -2.091 175.545 177.584 0.087 0.000 1.082 118 A CA -0.982 51.177 52.037 0.204 0.000 0.786 118 A CB -0.257 18.822 19.000 0.131 0.000 1.029 118 A HN 0.567 nan 8.150 nan 0.000 0.495 119 P HA 0.369 nan 4.420 nan 0.000 0.283 119 P C -0.688 176.553 177.300 -0.098 0.000 1.271 119 P CA -0.450 62.619 63.100 -0.052 0.000 0.841 119 P CB 1.531 33.073 31.700 -0.265 0.000 1.122 120 S N -0.228 115.378 115.700 -0.157 0.000 2.472 120 S HA 0.448 4.918 4.470 0.000 0.000 0.303 120 S C -0.435 173.854 174.600 -0.518 0.000 1.099 120 S CA -0.560 57.432 58.200 -0.346 0.000 1.077 120 S CB 0.800 63.740 63.200 -0.434 0.000 1.031 120 S HN 0.188 nan 8.310 nan 0.000 0.487 121 V N 4.818 124.434 119.914 -0.497 0.000 2.376 121 V HA 0.405 4.525 4.120 0.000 0.000 0.287 121 V C -1.506 174.406 176.094 -0.302 0.000 1.015 121 V CA -0.683 61.396 62.300 -0.368 0.000 0.834 121 V CB 0.355 32.056 31.823 -0.205 0.000 1.001 121 V HN 0.780 nan 8.190 nan 0.000 0.428 122 Y N 6.369 126.678 120.300 0.015 0.000 2.360 122 Y HA 0.587 5.137 4.550 0.000 0.000 0.337 122 Y C -2.069 173.853 175.900 0.037 0.000 1.039 122 Y CA -3.332 54.784 58.100 0.027 0.000 1.109 122 Y CB 1.466 39.946 38.460 0.032 0.000 1.201 122 Y HN 0.394 nan 8.280 nan 0.000 0.458 123 P HA 0.294 nan 4.420 nan 0.000 0.282 123 P C -0.998 176.390 177.300 0.147 0.000 1.249 123 P CA -0.301 62.894 63.100 0.158 0.000 0.806 123 P CB 1.716 33.504 31.700 0.146 0.000 0.984 124 L N 2.059 123.362 121.223 0.133 0.000 2.337 124 L HA 0.541 4.881 4.340 0.000 0.000 0.269 124 L C 0.462 177.353 176.870 0.035 0.000 1.018 124 L CA -0.737 54.156 54.840 0.088 0.000 0.876 124 L CB 1.292 43.404 42.059 0.088 0.000 1.236 124 L HN 0.381 nan 8.230 nan 0.000 0.436 125 A N 5.231 128.082 122.820 0.052 0.000 2.303 125 A HA 0.839 5.160 4.320 0.000 0.000 0.317 125 A C -1.850 175.756 177.584 0.037 0.000 1.149 125 A CA -1.139 50.923 52.037 0.042 0.000 0.822 125 A CB 0.496 19.608 19.000 0.186 0.000 1.131 125 A HN 0.478 nan 8.150 nan 0.000 0.493 126 P HA 0.258 nan 4.420 nan 0.000 0.336 126 P C 0.335 177.680 177.300 0.075 0.000 1.435 126 P CA 0.990 64.114 63.100 0.039 0.000 0.860 126 P CB -0.077 31.648 31.700 0.042 0.000 2.095 127 V N -3.847 116.114 119.914 0.078 0.000 5.269 127 V HA 0.411 4.531 4.120 0.000 0.000 0.294 127 V C 0.929 177.072 176.094 0.081 0.000 1.520 127 V CA -0.226 62.115 62.300 0.069 0.000 0.796 127 V CB 0.497 32.346 31.823 0.043 0.000 1.354 127 V HN 0.471 nan 8.190 nan 0.000 0.438 128 C N 0.129 119.464 119.300 0.058 0.000 3.336 128 C HA 0.563 5.023 4.460 0.000 0.000 0.291 128 C C 2.147 177.163 174.990 0.044 0.000 1.363 128 C CA 0.531 59.582 59.018 0.054 0.000 1.737 128 C CB -0.263 27.501 27.740 0.039 0.000 2.274 128 C HN 1.054 nan 8.230 nan 0.000 0.663 129 G N -0.577 108.246 108.800 0.039 0.000 2.683 129 G HA2 0.040 4.000 3.960 0.000 0.000 0.213 129 G HA3 0.040 4.000 3.960 0.000 0.000 0.213 129 G C 0.329 175.249 174.900 0.033 0.000 1.142 129 G CA 0.629 45.748 45.100 0.031 0.000 0.793 129 G HN 0.426 nan 8.290 nan 0.000 0.534 134 T N -0.721 113.866 114.554 0.054 0.000 3.135 134 T HA 0.769 5.119 4.350 0.000 0.000 0.357 134 T C 0.189 174.908 174.700 0.031 0.000 1.112 134 T CA -0.161 61.961 62.100 0.037 0.000 1.290 134 T CB 0.985 69.870 68.868 0.029 0.000 1.018 134 T HN 1.109 nan 8.240 nan 0.000 0.527 135 G N 1.435 110.254 108.800 0.031 0.000 2.335 135 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 135 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 135 G C 0.549 175.463 174.900 0.023 0.000 1.261 135 G CA 0.004 45.118 45.100 0.024 0.000 0.871 135 G HN 0.759 nan 8.290 nan 0.000 0.491 136 S N -0.361 115.349 115.700 0.018 0.000 2.444 136 S HA 0.072 4.542 4.470 0.000 0.000 0.225 136 S C 1.287 175.897 174.600 0.016 0.000 1.042 136 S CA 2.051 60.260 58.200 0.015 0.000 1.132 136 S CB -0.666 62.540 63.200 0.010 0.000 1.099 136 S HN 1.238 nan 8.310 nan 0.000 0.417 137 S N -0.652 115.056 115.700 0.013 0.000 2.810 137 S HA 0.796 5.266 4.470 0.000 0.000 0.315 137 S C -1.017 173.590 174.600 0.011 0.000 1.138 137 S CA -0.434 57.772 58.200 0.010 0.000 0.889 137 S CB 1.830 65.027 63.200 -0.006 0.000 1.236 137 S HN 0.628 nan 8.310 nan 0.000 0.548 138 V N 1.144 121.055 119.914 -0.006 0.000 2.841 138 V HA 0.701 4.821 4.120 0.000 0.000 0.310 138 V C -1.387 174.644 176.094 -0.105 0.000 1.090 138 V CA -0.130 62.154 62.300 -0.025 0.000 0.930 138 V CB 2.073 33.913 31.823 0.029 0.000 1.014 138 V HN 0.921 nan 8.190 nan 0.000 0.425 139 T N 7.649 122.130 114.554 -0.121 0.000 2.792 139 T HA 0.690 5.040 4.350 0.000 0.000 0.280 139 T C -0.904 173.654 174.700 -0.237 0.000 0.990 139 T CA -0.289 61.712 62.100 -0.164 0.000 0.960 139 T CB 1.179 69.997 68.868 -0.084 0.000 0.939 139 T HN 0.401 nan 8.240 nan 0.000 0.439 140 L N 2.312 123.326 121.223 -0.348 0.000 2.322 140 L HA 0.919 5.259 4.340 0.000 0.000 0.269 140 L C 0.719 177.462 176.870 -0.212 0.000 1.012 140 L CA -0.219 54.391 54.840 -0.383 0.000 0.815 140 L CB 1.690 43.374 42.059 -0.625 0.000 1.295 140 L HN 0.845 nan 8.230 nan 0.000 0.438 141 G N -0.914 107.875 108.800 -0.018 0.000 2.798 141 G HA2 0.610 4.570 3.960 0.000 0.000 0.286 141 G HA3 0.610 4.570 3.960 0.000 0.000 0.286 141 G C -1.956 173.175 174.900 0.384 0.000 1.389 141 G CA -0.452 44.763 45.100 0.193 0.000 0.894 141 G HN 0.676 nan 8.290 nan 0.000 0.488 142 c N 0.272 119.088 118.600 0.361 0.000 2.716 142 c HA 0.662 5.232 4.570 0.000 0.000 0.366 142 c C -1.375 172.802 174.090 0.144 0.000 1.073 142 c CA -0.714 55.739 56.329 0.207 0.000 1.260 142 c CB 0.248 42.771 42.510 0.022 0.000 1.755 142 c HN 0.810 nan 8.230 nan 0.000 0.475 143 L N 6.926 128.225 121.223 0.127 0.000 2.296 143 L HA 0.799 5.139 4.340 0.000 0.000 0.286 143 L C -0.721 176.179 176.870 0.050 0.000 1.023 143 L CA 0.011 54.932 54.840 0.134 0.000 0.812 143 L CB 1.711 43.903 42.059 0.222 0.000 1.223 143 L HN 0.532 nan 8.230 nan 0.000 0.421 144 V N 5.652 125.594 119.914 0.047 0.000 2.326 144 V HA 0.497 4.617 4.120 0.000 0.000 0.281 144 V C -0.049 176.114 176.094 0.116 0.000 1.015 144 V CA -0.698 61.596 62.300 -0.010 0.000 0.823 144 V CB 1.038 32.832 31.823 -0.048 0.000 1.009 144 V HN 0.741 nan 8.190 nan 0.000 0.436 145 K N 2.834 123.266 120.400 0.054 0.000 2.267 145 K HA 0.669 4.989 4.320 0.000 0.000 0.246 145 K C 0.644 177.330 176.600 0.142 0.000 0.954 145 K CA -0.053 56.317 56.287 0.138 0.000 0.824 145 K CB 1.837 34.444 32.500 0.178 0.000 1.167 145 K HN 0.951 nan 8.250 nan 0.000 0.431 146 G N 3.250 112.117 108.800 0.110 0.000 2.363 146 G HA2 -0.262 3.698 3.960 0.000 0.000 0.286 146 G HA3 -0.262 3.698 3.960 0.000 0.000 0.286 146 G C -0.861 174.111 174.900 0.120 0.000 0.975 146 G CA 1.124 46.261 45.100 0.062 0.000 1.309 146 G HN 0.590 nan 8.290 nan 0.000 0.491 147 Y N -1.519 118.813 120.300 0.054 0.000 2.634 147 Y HA 0.894 5.444 4.550 0.000 0.000 0.340 147 Y C -0.624 175.433 175.900 0.262 0.000 1.058 147 Y CA -3.171 54.938 58.100 0.015 0.000 1.081 147 Y CB 1.527 39.807 38.460 -0.300 0.000 1.295 147 Y HN 0.605 nan 8.280 nan 0.000 0.487 148 F N 2.542 122.628 119.950 0.227 0.000 2.669 148 F HA 0.594 5.121 4.527 0.000 0.000 0.315 148 F C -3.126 172.913 175.800 0.398 0.000 1.109 148 F CA -1.746 56.425 58.000 0.284 0.000 1.028 148 F CB 2.224 41.307 39.000 0.139 0.000 1.287 148 F HN 0.475 nan 8.300 nan 0.000 0.452 149 P HA 0.258 nan 4.420 nan 0.000 0.310 149 P C -0.993 176.265 177.300 -0.070 0.000 1.309 149 P CA -0.273 62.341 63.100 -0.810 0.000 0.769 149 P CB 1.325 32.450 31.700 -0.959 0.000 1.327 150 E N 0.213 120.262 120.200 -0.252 0.000 2.392 150 E HA 0.244 4.594 4.350 0.000 0.000 0.259 150 E C -1.763 174.797 176.600 -0.066 0.000 1.108 150 E CA -0.926 55.368 56.400 -0.176 0.000 0.916 150 E CB 0.177 29.619 29.700 -0.431 0.000 0.989 150 E HN 0.440 nan 8.360 nan 0.000 0.432 151 P HA 0.387 nan 4.420 nan 0.000 0.332 151 P C -1.124 176.191 177.300 0.024 0.000 1.256 151 P CA -0.528 62.570 63.100 -0.004 0.000 0.819 151 P CB 1.314 32.986 31.700 -0.048 0.000 1.377 152 V N -3.713 116.146 119.914 -0.092 0.000 2.841 152 V HA 0.757 4.878 4.120 0.000 0.000 0.310 152 V C -0.375 175.642 176.094 -0.127 0.000 1.090 152 V CA -0.701 61.487 62.300 -0.186 0.000 0.930 152 V CB 0.985 32.506 31.823 -0.504 0.000 1.014 152 V HN 0.757 nan 8.190 nan 0.000 0.425 153 T N 2.835 117.323 114.554 -0.111 0.000 2.794 153 T HA 0.786 5.136 4.350 0.000 0.000 0.280 153 T C -0.596 174.030 174.700 -0.122 0.000 0.987 153 T CA -0.468 61.578 62.100 -0.090 0.000 0.993 153 T CB 1.600 70.427 68.868 -0.068 0.000 0.939 153 T HN 1.000 nan 8.240 nan 0.000 0.449 163 S N -0.470 115.248 115.700 0.030 0.000 3.319 163 S HA -0.216 4.254 4.470 0.000 0.000 0.319 163 S C 1.243 175.853 174.600 0.016 0.000 1.236 163 S CA 1.987 60.191 58.200 0.006 0.000 0.964 163 S CB -1.170 62.035 63.200 0.008 0.000 1.040 163 S HN 1.100 nan 8.310 nan 0.000 0.620 164 G N -0.840 107.985 108.800 0.042 0.000 2.192 164 G HA2 -0.248 3.712 3.960 0.000 0.000 0.193 164 G HA3 -0.248 3.712 3.960 0.000 0.000 0.193 164 G C 0.691 175.622 174.900 0.051 0.000 0.999 164 G CA 0.608 45.734 45.100 0.044 0.000 0.659 164 G HN 1.369 nan 8.290 nan 0.000 0.503 165 S N -0.935 114.800 115.700 0.059 0.000 2.470 165 S HA 0.401 4.871 4.470 0.000 0.000 0.225 165 S C 0.918 175.550 174.600 0.054 0.000 1.006 165 S CA 0.872 59.102 58.200 0.049 0.000 0.934 165 S CB 0.385 63.613 63.200 0.046 0.000 0.778 165 S HN 0.991 nan 8.310 nan 0.000 0.517 166 L N 2.605 123.880 121.223 0.086 0.000 2.314 166 L HA 0.555 4.895 4.340 0.000 0.000 0.275 166 L C 0.379 177.293 176.870 0.074 0.000 1.068 166 L CA -0.080 54.803 54.840 0.071 0.000 0.894 166 L CB 0.405 42.522 42.059 0.096 0.000 1.275 166 L HN 0.071 nan 8.230 nan 0.000 0.432 167 S N 0.277 115.993 115.700 0.026 0.000 2.502 167 S HA 0.205 4.675 4.470 0.000 0.000 0.228 167 S C 0.847 175.423 174.600 -0.040 0.000 1.061 167 S CA -0.050 58.159 58.200 0.014 0.000 0.935 167 S CB 0.181 63.386 63.200 0.009 0.000 0.809 167 S HN 0.618 nan 8.310 nan 0.000 0.510 168 S N 0.993 116.657 115.700 -0.060 0.000 2.603 168 S HA 0.562 5.032 4.470 0.000 0.000 0.268 168 S C 0.851 175.360 174.600 -0.153 0.000 1.317 168 S CA 0.082 58.224 58.200 -0.096 0.000 1.012 168 S CB 0.448 63.605 63.200 -0.071 0.000 0.926 168 S HN 0.764 nan 8.310 nan 0.000 0.539 172 H N 1.595 120.634 119.070 -0.051 0.000 2.924 172 H HA 0.557 5.114 4.556 0.000 0.000 0.333 172 H C -0.875 174.335 175.328 -0.197 0.000 0.979 172 H CA -0.367 55.554 56.048 -0.211 0.000 1.326 172 H CB 2.309 31.892 29.762 -0.297 0.000 1.600 172 H HN 0.619 nan 8.280 nan 0.000 0.520 173 T N 5.201 119.692 114.554 -0.105 0.000 2.788 173 T HA 0.316 4.666 4.350 0.000 0.000 0.296 173 T C 0.144 174.761 174.700 -0.138 0.000 1.009 173 T CA -0.544 61.563 62.100 0.011 0.000 0.949 173 T CB -0.022 68.887 68.868 0.068 0.000 0.946 173 T HN 0.145 nan 8.240 nan 0.000 0.453 174 F N 3.493 123.509 119.950 0.110 0.000 2.389 174 F HA 0.399 4.926 4.527 0.000 0.000 0.337 174 F C -1.735 174.112 175.800 0.077 0.000 1.112 174 F CA -2.625 55.423 58.000 0.081 0.000 1.192 174 F CB -0.259 38.782 39.000 0.068 0.000 1.185 174 F HN 0.313 nan 8.300 nan 0.000 0.552 175 P HA 0.115 nan 4.420 nan 0.000 0.266 175 P C -0.763 176.647 177.300 0.185 0.000 1.195 175 P CA -0.128 63.064 63.100 0.153 0.000 0.768 175 P CB 0.420 32.196 31.700 0.125 0.000 0.838 176 A N 2.830 125.749 122.820 0.164 0.000 2.386 176 A HA 0.454 4.774 4.320 0.000 0.000 0.248 176 A C -0.029 177.702 177.584 0.245 0.000 1.082 176 A CA -0.226 51.939 52.037 0.214 0.000 0.789 176 A CB 0.006 19.125 19.000 0.197 0.000 1.025 176 A HN 0.436 nan 8.150 nan 0.000 0.490 177 V N 0.559 120.613 119.914 0.234 0.000 2.495 177 V HA 0.598 4.718 4.120 0.000 0.000 0.298 177 V C -0.368 175.774 176.094 0.079 0.000 1.031 177 V CA -0.968 61.428 62.300 0.158 0.000 0.871 177 V CB 1.076 32.950 31.823 0.085 0.000 0.988 177 V HN 0.795 nan 8.190 nan 0.000 0.432 178 L N 4.579 125.780 121.223 -0.037 0.000 2.315 178 L HA 0.557 4.897 4.340 0.000 0.000 0.283 178 L C -0.187 176.555 176.870 -0.214 0.000 1.089 178 L CA 0.810 55.433 54.840 -0.361 0.000 0.833 178 L CB 0.427 42.234 42.059 -0.420 0.000 1.170 178 L HN 0.810 nan 8.230 nan 0.000 0.442 179 Q N 3.833 123.498 119.800 -0.226 0.000 2.305 179 Q HA 0.504 4.845 4.340 0.000 0.000 0.271 179 Q C -0.188 175.718 176.000 -0.155 0.000 1.046 179 Q CA -0.455 55.264 55.803 -0.141 0.000 0.798 179 Q CB 2.072 30.761 28.738 -0.082 0.000 1.286 179 Q HN 0.865 nan 8.270 nan 0.000 0.435 184 L N 1.131 122.164 121.223 -0.316 0.000 2.436 184 L HA 0.440 4.780 4.340 0.000 0.000 0.268 184 L C -0.793 175.855 176.870 -0.370 0.000 0.974 184 L CA -0.839 53.851 54.840 -0.251 0.000 0.826 184 L CB 1.867 43.851 42.059 -0.125 0.000 1.291 184 L HN -0.164 nan 8.230 nan 0.000 0.406 185 Y N 0.855 120.910 120.300 -0.407 0.000 2.304 185 Y HA 0.422 4.972 4.550 0.000 0.000 0.327 185 Y C 0.559 176.247 175.900 -0.353 0.000 1.209 185 Y CA -0.030 57.757 58.100 -0.521 0.000 1.299 185 Y CB 1.612 39.466 38.460 -1.010 0.000 1.249 185 Y HN 0.385 nan 8.280 nan 0.000 0.519 186 T N 4.784 119.387 114.554 0.081 0.000 2.886 186 T HA 0.619 4.969 4.350 0.000 0.000 0.292 186 T C -1.436 173.398 174.700 0.223 0.000 1.012 186 T CA -0.729 61.467 62.100 0.160 0.000 0.982 186 T CB 1.071 69.998 68.868 0.098 0.000 1.018 186 T HN 0.571 nan 8.240 nan 0.000 0.451 187 L N 2.480 123.855 121.223 0.253 0.000 2.472 187 L HA 0.835 5.175 4.340 0.000 0.000 0.260 187 L C -0.758 176.224 176.870 0.188 0.000 0.963 187 L CA -0.469 54.509 54.840 0.230 0.000 0.829 187 L CB 2.001 44.213 42.059 0.255 0.000 1.348 187 L HN 0.797 nan 8.230 nan 0.000 0.408 188 S N 2.184 118.012 115.700 0.213 0.000 2.638 188 S HA 0.862 5.332 4.470 0.000 0.000 0.302 188 S C -0.769 174.062 174.600 0.385 0.000 1.096 188 S CA -0.619 57.709 58.200 0.214 0.000 0.953 188 S CB 1.927 65.182 63.200 0.091 0.000 1.107 188 S HN 0.758 nan 8.310 nan 0.000 0.503 189 S N 0.527 116.460 115.700 0.389 0.000 2.543 189 S HA 0.710 5.180 4.470 0.000 0.000 0.271 189 S C -1.078 173.851 174.600 0.548 0.000 1.148 189 S CA -0.427 58.082 58.200 0.514 0.000 0.914 189 S CB 1.217 64.677 63.200 0.434 0.000 1.096 189 S HN 1.492 nan 8.310 nan 0.000 0.471 190 S N 2.540 118.513 115.700 0.456 0.000 2.566 190 S HA 0.879 5.349 4.470 0.000 0.000 0.298 190 S C -0.911 173.612 174.600 -0.128 0.000 1.083 190 S CA -0.727 57.580 58.200 0.178 0.000 0.978 190 S CB 1.600 64.918 63.200 0.198 0.000 1.073 190 S HN 1.179 nan 8.310 nan 0.000 0.491 191 V N 1.410 121.016 119.914 -0.514 0.000 2.789 191 V HA 0.795 4.915 4.120 0.000 0.000 0.311 191 V C -1.112 174.711 176.094 -0.452 0.000 1.073 191 V CA -0.092 61.791 62.300 -0.696 0.000 0.921 191 V CB 2.253 33.202 31.823 -1.457 0.000 1.009 191 V HN 1.144 nan 8.190 nan 0.000 0.426 192 T N 5.725 120.089 114.554 -0.318 0.000 2.824 192 T HA 0.746 5.096 4.350 0.000 0.000 0.282 192 T C -0.564 174.031 174.700 -0.175 0.000 0.993 192 T CA -0.219 61.755 62.100 -0.210 0.000 0.967 192 T CB 1.418 70.214 68.868 -0.120 0.000 0.960 192 T HN 1.186 nan 8.240 nan 0.000 0.441 193 V N 0.035 119.868 119.914 -0.135 0.000 3.156 193 V HA 0.783 4.903 4.120 0.000 0.000 0.310 193 V C -0.022 176.056 176.094 -0.027 0.000 1.234 193 V CA -1.354 60.901 62.300 -0.076 0.000 1.065 193 V CB 1.219 33.006 31.823 -0.061 0.000 1.088 193 V HN 0.827 nan 8.190 nan 0.000 0.451 194 T N 0.243 114.798 114.554 0.002 0.000 2.928 194 T HA 0.128 4.478 4.350 0.000 0.000 0.305 194 T C 1.211 175.941 174.700 0.050 0.000 1.035 194 T CA 0.737 62.849 62.100 0.020 0.000 1.145 194 T CB 0.926 69.807 68.868 0.021 0.000 0.963 194 T HN 1.260 nan 8.240 nan 0.000 0.545 195 S N 1.844 117.573 115.700 0.048 0.000 2.571 195 S HA -0.059 4.411 4.470 0.000 0.000 0.245 195 S C 0.934 175.584 174.600 0.084 0.000 0.976 195 S CA 0.554 58.799 58.200 0.074 0.000 0.954 195 S CB -0.653 62.579 63.200 0.053 0.000 0.756 195 S HN 0.892 nan 8.310 nan 0.000 0.535 199 W N 4.712 126.007 121.300 -0.007 0.000 2.666 199 W HA 0.711 5.371 4.660 0.000 0.000 0.334 199 W C -2.770 173.750 176.519 0.002 0.000 1.051 199 W CA -1.784 55.560 57.345 -0.002 0.000 1.224 199 W CB 1.600 31.054 29.460 -0.009 0.000 1.405 199 W HN -0.089 nan 8.180 nan 0.000 0.513 203 Q N 2.853 122.657 119.800 0.007 0.000 2.341 203 Q HA 0.564 4.904 4.340 0.000 0.000 0.268 203 Q C -0.689 175.410 176.000 0.166 0.000 1.013 203 Q CA -0.359 55.488 55.803 0.073 0.000 0.798 203 Q CB 1.802 30.592 28.738 0.087 0.000 1.253 203 Q HN 0.475 nan 8.270 nan 0.000 0.457 204 S N 2.730 118.512 115.700 0.138 0.000 2.558 204 S HA 0.208 4.678 4.470 0.000 0.000 0.291 204 S C 0.148 174.909 174.600 0.267 0.000 1.306 204 S CA -0.055 58.273 58.200 0.213 0.000 1.056 204 S CB 0.369 63.652 63.200 0.139 0.000 0.836 204 S HN 0.536 nan 8.310 nan 0.000 0.504 205 I N 2.320 123.098 120.570 0.346 0.000 2.447 205 I HA 0.351 4.521 4.170 0.000 0.000 0.287 205 I C 0.056 176.357 176.117 0.306 0.000 1.023 205 I CA -0.388 61.084 61.300 0.288 0.000 1.083 205 I CB 2.203 40.301 38.000 0.162 0.000 1.245 205 I HN 0.701 nan 8.210 nan 0.000 0.434 209 N N 3.567 122.042 118.700 -0.375 0.000 2.444 209 N HA 0.643 5.383 4.740 0.000 0.000 0.262 209 N C -0.836 174.526 175.510 -0.246 0.000 0.974 209 N CA -0.436 52.476 53.050 -0.230 0.000 0.933 209 N CB 1.848 40.242 38.487 -0.156 0.000 1.137 209 N HN 0.469 nan 8.380 nan 0.000 0.498 210 V N 0.996 120.790 119.914 -0.201 0.000 2.448 210 V HA 0.840 4.960 4.120 0.000 0.000 0.295 210 V C -0.201 175.806 176.094 -0.144 0.000 1.025 210 V CA -0.878 61.304 62.300 -0.196 0.000 0.859 210 V CB 1.271 32.965 31.823 -0.215 0.000 0.988 210 V HN 0.760 nan 8.190 nan 0.000 0.431 211 A N 3.173 125.914 122.820 -0.132 0.000 2.355 211 A HA 0.750 5.070 4.320 0.000 0.000 0.317 211 A C -0.716 176.837 177.584 -0.051 0.000 1.094 211 A CA -0.501 51.485 52.037 -0.085 0.000 0.764 211 A CB 0.974 19.927 19.000 -0.078 0.000 1.230 211 A HN 1.008 nan 8.150 nan 0.000 0.448 212 H N 4.097 123.075 119.070 -0.154 0.000 2.917 212 H HA 0.271 4.827 4.556 0.000 0.000 0.279 212 H C -2.422 172.848 175.328 -0.096 0.000 1.211 212 H CA -1.846 54.107 56.048 -0.159 0.000 1.534 212 H CB 1.782 31.435 29.762 -0.181 0.000 1.581 212 H HN 0.388 nan 8.280 nan 0.000 0.510 213 P HA -0.222 nan 4.420 nan 0.000 0.213 213 P C 1.558 178.644 177.300 -0.357 0.000 1.176 213 P CA 2.491 65.445 63.100 -0.243 0.000 0.919 213 P CB 0.070 31.672 31.700 -0.164 0.000 0.791 214 A N -0.340 122.185 122.820 -0.491 0.000 2.038 214 A HA -0.286 4.034 4.320 0.000 0.000 0.224 214 A C 2.061 179.457 177.584 -0.312 0.000 1.190 214 A CA 2.902 54.702 52.037 -0.394 0.000 0.668 214 A CB -1.625 17.149 19.000 -0.377 0.000 0.820 214 A HN 0.427 nan 8.150 nan 0.000 0.474 215 S N -3.268 112.180 115.700 -0.420 0.000 2.629 215 S HA 0.377 4.847 4.470 0.000 0.000 0.236 215 S C 0.481 175.029 174.600 -0.088 0.000 1.010 215 S CA 0.771 58.889 58.200 -0.137 0.000 0.981 215 S CB -0.077 63.150 63.200 0.044 0.000 0.919 215 S HN 0.925 nan 8.310 nan 0.000 0.514 216 S N 1.352 116.974 115.700 -0.130 0.000 3.614 216 S HA -0.130 4.340 4.470 0.000 0.000 0.360 216 S C 0.119 174.693 174.600 -0.044 0.000 1.023 216 S CA 1.009 59.163 58.200 -0.078 0.000 1.114 216 S CB -2.348 60.820 63.200 -0.053 0.000 0.907 216 S HN 0.832 nan 8.310 nan 0.000 0.470 217 T N 1.897 116.432 114.554 -0.031 0.000 2.867 217 T HA 0.617 4.968 4.350 0.000 0.000 0.282 217 T C -0.086 174.601 174.700 -0.021 0.000 1.000 217 T CA -0.724 61.375 62.100 -0.001 0.000 1.042 217 T CB 1.616 70.516 68.868 0.052 0.000 0.973 217 T HN 0.261 nan 8.240 nan 0.000 0.465 218 K N 1.911 122.292 120.400 -0.031 0.000 2.695 218 K HA 0.539 4.859 4.320 0.000 0.000 0.255 218 K C -1.226 175.345 176.600 -0.048 0.000 1.016 218 K CA -0.782 55.477 56.287 -0.046 0.000 0.928 218 K CB 1.930 34.405 32.500 -0.042 0.000 1.235 218 K HN 0.545 nan 8.250 nan 0.000 0.467 219 V N -1.364 118.510 119.914 -0.067 0.000 2.789 219 V HA 0.597 4.717 4.120 0.000 0.000 0.311 219 V C -0.942 175.104 176.094 -0.080 0.000 1.073 219 V CA -0.840 61.422 62.300 -0.064 0.000 0.921 219 V CB 2.232 34.015 31.823 -0.067 0.000 1.009 219 V HN 0.513 nan 8.190 nan 0.000 0.426 220 D N 2.294 122.659 120.400 -0.059 0.000 2.228 220 D HA 0.650 5.290 4.640 0.000 0.000 0.247 220 D C -0.858 175.415 176.300 -0.044 0.000 0.995 220 D CA -0.429 53.535 54.000 -0.061 0.000 0.903 220 D CB 2.424 43.206 40.800 -0.031 0.000 1.205 220 D HN 0.648 nan 8.370 nan 0.000 0.459 221 K N 1.224 121.596 120.400 -0.046 0.000 2.690 221 K HA 0.171 4.491 4.320 0.000 0.000 0.243 221 K C -0.948 175.679 176.600 0.044 0.000 0.982 221 K CA -0.530 55.754 56.287 -0.005 0.000 0.955 221 K CB 1.061 33.544 32.500 -0.028 0.000 1.185 221 K HN 0.169 nan 8.250 nan 0.000 0.467 222 K N 5.007 125.457 120.400 0.083 0.000 2.270 222 K HA 0.251 4.571 4.320 0.000 0.000 0.276 222 K C 0.027 176.741 176.600 0.189 0.000 1.023 222 K CA -0.532 55.838 56.287 0.140 0.000 0.955 222 K CB 0.516 33.092 32.500 0.126 0.000 0.975 222 K HN 0.468 nan 8.250 nan 0.000 0.471 227 P HA 0.122 nan 4.420 nan 0.000 0.268 227 P C -0.010 177.371 177.300 0.135 0.000 1.205 227 P CA -0.090 63.123 63.100 0.188 0.000 0.771 227 P CB 0.684 32.329 31.700 -0.091 0.000 0.858 228 R N 1.407 121.996 120.500 0.147 0.000 2.679 228 R HA 0.379 4.719 4.340 0.000 0.000 0.269 228 R C 1.187 177.522 176.300 0.058 0.000 1.076 228 R CA 0.991 57.148 56.100 0.095 0.000 1.160 228 R CB -0.276 30.078 30.300 0.091 0.000 1.054 228 R HN 0.780 nan 8.270 nan 0.000 0.507 229 G N 2.888 111.713 108.800 0.043 0.000 2.583 229 G HA2 -0.298 3.662 3.960 0.000 0.000 0.292 229 G HA3 -0.298 3.662 3.960 0.000 0.000 0.292 229 G C -2.018 172.893 174.900 0.018 0.000 1.203 229 G CA -0.117 45.000 45.100 0.027 0.000 0.987 229 G HN 0.645 nan 8.290 nan 0.000 0.554 230 P HA 0.367 nan 4.420 nan 0.000 0.265 230 P C 0.243 177.535 177.300 -0.012 0.000 1.193 230 P CA 1.282 64.381 63.100 -0.002 0.000 0.765 230 P CB 0.762 32.458 31.700 -0.007 0.000 0.823 231 T N 0.000 114.545 114.554 -0.016 0.000 3.816 231 T HA 0.000 4.350 4.350 0.000 0.000 0.228 231 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 231 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658