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 1vlh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAVYPGSFD PITLGHVDII KRALSIFDEL VVLVTENPRK KCMFTLEERK DATA SEQUENCE KLIEEVLSDL DGVKVDVHHG LLVDYLKKHG IKVLVRGLRA VTDYEYELQM DATA SEQUENCE ALANKKLYSD LETVFLIASE KFSFISSSLV KEVALYGGDV TEWVPPEVAR DATA SEQUENCE ALNEKLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.408 176.300 0.180 0.000 1.140 1 M CA 0.000 55.394 55.300 0.156 0.000 0.988 1 M CB 0.000 32.742 32.600 0.237 0.000 1.302 2 K N 2.171 122.626 120.400 0.092 0.000 2.156 2 K HA 0.889 5.208 4.320 -0.003 0.000 0.271 2 K C -1.342 175.199 176.600 -0.097 0.000 0.995 2 K CA -0.206 56.098 56.287 0.029 0.000 0.890 2 K CB 1.813 34.325 32.500 0.021 0.000 1.073 2 K HN 0.665 nan 8.250 nan 0.000 0.454 3 A N 2.591 125.307 122.820 -0.173 0.000 2.498 3 A HA 0.605 4.923 4.320 -0.003 0.000 0.298 3 A C -1.445 176.054 177.584 -0.141 0.000 1.075 3 A CA -0.732 51.099 52.037 -0.343 0.000 0.714 3 A CB 1.702 20.202 19.000 -0.833 0.000 1.299 3 A HN 0.442 nan 8.150 nan 0.000 0.407 4 V N 1.641 121.493 119.914 -0.103 0.000 2.435 4 V HA 0.323 4.442 4.120 -0.003 0.000 0.290 4 V C -1.177 174.945 176.094 0.046 0.000 1.030 4 V CA -0.366 61.927 62.300 -0.011 0.000 0.881 4 V CB 1.410 33.242 31.823 0.015 0.000 0.983 4 V HN 0.759 nan 8.190 nan 0.000 0.445 5 Y N 8.822 129.088 120.300 -0.058 0.000 2.593 5 Y HA 0.549 5.098 4.550 -0.003 0.000 0.331 5 Y C -2.508 173.440 175.900 0.081 0.000 0.986 5 Y CA -3.480 54.623 58.100 0.005 0.000 1.262 5 Y CB 1.247 39.740 38.460 0.055 0.000 1.098 5 Y HN 0.436 nan 8.280 nan 0.000 0.506 6 P HA 0.629 nan 4.420 nan 0.000 0.290 6 P C -0.505 176.530 177.300 -0.441 0.000 1.275 6 P CA -0.162 62.848 63.100 -0.150 0.000 0.841 6 P CB 2.612 34.245 31.700 -0.111 0.000 1.042 7 G N -0.023 108.406 108.800 -0.619 0.000 2.523 7 G HA2 0.289 4.248 3.960 -0.003 0.000 0.291 7 G HA3 0.289 4.248 3.960 -0.003 0.000 0.291 7 G C 0.375 174.756 174.900 -0.865 0.000 1.450 7 G CA -0.376 44.048 45.100 -1.127 0.000 0.790 7 G HN 0.226 nan 8.290 nan 0.000 0.496 8 S N -0.544 114.759 115.700 -0.662 0.000 2.383 8 S HA 0.039 4.507 4.470 -0.003 0.000 0.227 8 S C 0.853 175.303 174.600 -0.251 0.000 1.026 8 S CA 0.905 58.908 58.200 -0.328 0.000 0.981 8 S CB -0.460 62.631 63.200 -0.181 0.000 0.818 8 S HN 0.917 nan 8.310 nan 0.000 0.472 9 F N 1.555 121.355 119.950 -0.250 0.000 2.783 9 F HA -0.187 4.338 4.527 -0.003 0.000 0.222 9 F C 0.173 175.929 175.800 -0.073 0.000 1.028 9 F CA 0.269 58.115 58.000 -0.256 0.000 0.862 9 F CB -1.874 36.941 39.000 -0.307 0.000 0.744 9 F HN 0.149 nan 8.300 nan 0.000 0.850 10 D N 1.069 121.544 120.400 0.126 0.000 2.607 10 D HA 0.325 4.963 4.640 -0.003 0.000 0.318 10 D C -2.507 173.960 176.300 0.280 0.000 1.212 10 D CA -1.706 52.427 54.000 0.221 0.000 0.861 10 D CB 1.159 42.060 40.800 0.168 0.000 1.064 10 D HN 0.073 nan 8.370 nan 0.000 0.500 11 P HA 0.358 nan 4.420 nan 0.000 0.292 11 P C 0.006 177.433 177.300 0.212 0.000 1.304 11 P CA -0.902 62.278 63.100 0.134 0.000 0.848 11 P CB 1.507 33.216 31.700 0.015 0.000 1.260 12 I N 0.699 121.374 120.570 0.175 0.000 2.648 12 I HA 0.103 4.272 4.170 -0.003 0.000 0.284 12 I C 0.437 176.716 176.117 0.270 0.000 1.153 12 I CA 0.573 62.080 61.300 0.345 0.000 1.426 12 I CB 0.604 38.666 38.000 0.105 0.000 1.381 12 I HN 0.475 nan 8.210 nan 0.000 0.571 13 T N 4.040 118.775 114.554 0.302 0.000 2.927 13 T HA 0.377 4.725 4.350 -0.003 0.000 0.286 13 T C 1.103 175.726 174.700 -0.130 0.000 1.040 13 T CA -0.888 61.207 62.100 -0.009 0.000 1.010 13 T CB 1.350 70.102 68.868 -0.192 0.000 1.177 13 T HN 0.572 nan 8.240 nan 0.000 0.546 14 L N 0.503 121.593 121.223 -0.222 0.000 2.191 14 L HA 0.091 4.430 4.340 -0.003 0.000 0.212 14 L C 2.906 179.216 176.870 -0.933 0.000 1.103 14 L CA 1.511 56.089 54.840 -0.437 0.000 0.769 14 L CB -0.963 40.915 42.059 -0.302 0.000 0.908 14 L HN 1.018 nan 8.230 nan 0.000 0.438 15 G N -0.837 107.322 108.800 -1.069 0.000 2.418 15 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.217 15 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.217 15 G C 1.203 175.939 174.900 -0.274 0.000 1.158 15 G CA 0.828 45.443 45.100 -0.810 0.000 0.771 15 G HN 0.461 nan 8.290 nan 0.000 0.545 16 H N -0.471 118.577 119.070 -0.037 0.000 2.353 16 H HA -0.031 4.524 4.556 -0.002 0.000 0.300 16 H C 2.761 178.167 175.328 0.130 0.000 1.090 16 H CA 0.836 57.007 56.048 0.205 0.000 1.327 16 H CB 0.039 29.979 29.762 0.297 0.000 1.383 16 H HN 0.211 nan 8.280 nan 0.000 0.508 17 V N 0.909 120.886 119.914 0.105 0.000 2.343 17 V HA -0.267 3.851 4.120 -0.003 0.000 0.247 17 V C 2.020 178.121 176.094 0.012 0.000 1.051 17 V CA 2.152 64.475 62.300 0.037 0.000 1.036 17 V CB -0.410 31.403 31.823 -0.017 0.000 0.654 17 V HN 0.467 nan 8.190 nan 0.000 0.451 18 D N -0.103 120.274 120.400 -0.038 0.000 2.123 18 D HA -0.172 4.466 4.640 -0.003 0.000 0.196 18 D C 1.974 178.283 176.300 0.015 0.000 0.992 18 D CA 1.300 55.309 54.000 0.015 0.000 0.833 18 D CB -0.073 40.763 40.800 0.059 0.000 0.954 18 D HN 0.262 nan 8.370 nan 0.000 0.455 19 I N 0.558 121.126 120.570 -0.003 0.000 2.252 19 I HA -0.191 3.977 4.170 -0.003 0.000 0.245 19 I C 2.424 178.427 176.117 -0.190 0.000 1.102 19 I CA 0.778 62.015 61.300 -0.105 0.000 1.385 19 I CB -0.931 36.948 38.000 -0.201 0.000 1.064 19 I HN 0.200 nan 8.210 nan 0.000 0.414 20 I N 0.943 121.439 120.570 -0.123 0.000 2.118 20 I HA -0.356 3.812 4.170 -0.003 0.000 0.241 20 I C 2.548 178.647 176.117 -0.029 0.000 1.070 20 I CA 1.673 62.934 61.300 -0.064 0.000 1.327 20 I CB -0.404 37.624 38.000 0.047 0.000 1.034 20 I HN 0.167 nan 8.210 nan 0.000 0.405 21 K N 0.283 120.678 120.400 -0.008 0.000 2.063 21 K HA -0.178 4.140 4.320 -0.003 0.000 0.208 21 K C 2.295 178.894 176.600 -0.002 0.000 1.048 21 K CA 1.499 57.787 56.287 0.003 0.000 0.928 21 K CB -0.157 32.352 32.500 0.015 0.000 0.713 21 K HN 0.208 nan 8.250 nan 0.000 0.442 22 R N 0.107 120.602 120.500 -0.007 0.000 2.090 22 R HA -0.017 4.322 4.340 -0.003 0.000 0.228 22 R C 2.318 178.609 176.300 -0.014 0.000 1.110 22 R CA 1.116 57.211 56.100 -0.009 0.000 0.973 22 R CB -0.260 30.039 30.300 -0.001 0.000 0.869 22 R HN 0.184 nan 8.270 nan 0.000 0.440 23 A N 0.976 123.788 122.820 -0.012 0.000 1.940 23 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 23 A C 2.061 179.705 177.584 0.099 0.000 1.176 23 A CA 1.190 53.266 52.037 0.065 0.000 0.631 23 A CB -0.523 18.494 19.000 0.029 0.000 0.814 23 A HN 0.214 nan 8.150 nan 0.000 0.446 24 L N 0.616 121.867 121.223 0.047 0.000 2.275 24 L HA -0.152 4.186 4.340 -0.003 0.000 0.215 24 L C 2.752 179.618 176.870 -0.006 0.000 1.119 24 L CA 1.274 56.138 54.840 0.040 0.000 0.790 24 L CB -0.321 41.752 42.059 0.024 0.000 0.919 24 L HN 0.603 nan 8.230 nan 0.000 0.443 25 S N -0.884 114.796 115.700 -0.034 0.000 2.474 25 S HA -0.028 4.440 4.470 -0.003 0.000 0.235 25 S C 1.635 176.154 174.600 -0.135 0.000 0.997 25 S CA 0.678 58.839 58.200 -0.064 0.000 0.949 25 S CB -0.207 62.962 63.200 -0.051 0.000 0.766 25 S HN 0.433 nan 8.310 nan 0.000 0.517 26 I N -1.288 119.145 120.570 -0.229 0.000 3.194 26 I HA 0.316 4.484 4.170 -0.003 0.000 0.271 26 I C -0.389 175.348 176.117 -0.634 0.000 1.150 26 I CA 0.043 61.039 61.300 -0.507 0.000 1.440 26 I CB 0.281 37.805 38.000 -0.794 0.000 1.276 26 I HN 0.133 nan 8.210 nan 0.000 0.457 27 F N 2.140 122.078 119.950 -0.021 0.000 2.404 27 F HA 0.175 4.700 4.527 -0.003 0.000 0.354 27 F C 0.907 176.699 175.800 -0.013 0.000 1.122 27 F CA -1.368 56.623 58.000 -0.016 0.000 1.080 27 F CB 0.526 39.516 39.000 -0.018 0.000 1.131 27 F HN 0.048 nan 8.300 nan 0.000 0.471 28 D N 0.014 120.489 120.400 0.125 0.000 2.269 28 D HA -0.086 4.552 4.640 -0.003 0.000 0.208 28 D C -0.364 175.981 176.300 0.075 0.000 0.963 28 D CA 0.904 54.945 54.000 0.070 0.000 0.864 28 D CB -0.180 40.643 40.800 0.039 0.000 0.936 28 D HN 0.556 nan 8.370 nan 0.000 0.505 29 E N -0.420 119.841 120.200 0.102 0.000 2.224 29 E HA 0.526 4.875 4.350 -0.003 0.000 0.265 29 E C -1.475 175.166 176.600 0.069 0.000 0.878 29 E CA -0.967 55.472 56.400 0.066 0.000 0.759 29 E CB 2.489 32.216 29.700 0.044 0.000 1.164 29 E HN -0.009 nan 8.360 nan 0.000 0.414 30 L N 3.108 124.360 121.223 0.047 0.000 2.362 30 L HA 0.443 4.782 4.340 -0.003 0.000 0.275 30 L C -1.492 175.388 176.870 0.017 0.000 0.998 30 L CA -0.858 54.003 54.840 0.036 0.000 0.820 30 L CB 1.924 44.016 42.059 0.054 0.000 1.270 30 L HN 0.386 nan 8.230 nan 0.000 0.415 31 V N 5.841 125.763 119.914 0.013 0.000 2.350 31 V HA 0.352 4.471 4.120 -0.003 0.000 0.276 31 V C -0.189 175.905 176.094 0.000 0.000 1.028 31 V CA -0.716 61.583 62.300 -0.001 0.000 0.860 31 V CB 1.553 33.386 31.823 0.017 0.000 0.990 31 V HN 0.499 nan 8.190 nan 0.000 0.453 32 V N 6.933 126.823 119.914 -0.040 0.000 2.405 32 V HA 0.248 4.367 4.120 -0.003 0.000 0.264 32 V C -0.073 175.936 176.094 -0.143 0.000 1.048 32 V CA -0.197 62.045 62.300 -0.096 0.000 0.966 32 V CB 1.127 32.800 31.823 -0.250 0.000 1.015 32 V HN 0.607 nan 8.190 nan 0.000 0.477 33 L N 7.298 128.474 121.223 -0.078 0.000 2.295 33 L HA 0.480 4.818 4.340 -0.003 0.000 0.281 33 L C -0.087 176.781 176.870 -0.003 0.000 1.018 33 L CA 0.066 54.817 54.840 -0.149 0.000 0.841 33 L CB 1.583 43.456 42.059 -0.311 0.000 1.218 33 L HN 0.445 nan 8.230 nan 0.000 0.424 34 V N 4.559 124.464 119.914 -0.014 0.000 2.421 34 V HA 0.288 4.407 4.120 -0.003 0.000 0.271 34 V C 0.492 176.544 176.094 -0.069 0.000 1.031 34 V CA 0.062 62.391 62.300 0.048 0.000 1.032 34 V CB 0.126 31.960 31.823 0.018 0.000 1.009 34 V HN 0.830 nan 8.190 nan 0.000 0.477 35 T N 4.349 118.852 114.554 -0.085 0.000 2.887 35 T HA 0.314 4.663 4.350 -0.003 0.000 0.288 35 T C -0.160 174.489 174.700 -0.085 0.000 1.021 35 T CA -0.549 61.495 62.100 -0.093 0.000 1.000 35 T CB 1.843 70.667 68.868 -0.073 0.000 1.034 35 T HN 0.824 nan 8.240 nan 0.000 0.467 36 E N 2.810 122.967 120.200 -0.073 0.000 2.324 36 E HA 0.020 4.368 4.350 -0.003 0.000 0.271 36 E C -0.395 176.189 176.600 -0.026 0.000 1.028 36 E CA -0.379 55.999 56.400 -0.037 0.000 0.890 36 E CB 0.379 30.073 29.700 -0.008 0.000 1.004 36 E HN 0.390 nan 8.360 nan 0.000 0.431 37 N N 6.428 125.114 118.700 -0.024 0.000 2.485 37 N HA 0.150 4.888 4.740 -0.003 0.000 0.243 37 N C -1.889 173.620 175.510 -0.002 0.000 0.987 37 N CA -2.141 50.904 53.050 -0.008 0.000 0.940 37 N CB 1.452 39.928 38.487 -0.019 0.000 1.122 37 N HN 0.405 nan 8.380 nan 0.000 0.509 38 P HA 0.011 nan 4.420 nan 0.000 0.233 38 P C 0.419 177.718 177.300 -0.002 0.000 1.167 38 P CA 0.659 63.762 63.100 0.004 0.000 0.770 38 P CB 0.484 32.190 31.700 0.011 0.000 0.837 39 R N -0.304 120.192 120.500 -0.006 0.000 2.334 39 R HA 0.209 4.547 4.340 -0.003 0.000 0.220 39 R C 0.463 176.741 176.300 -0.037 0.000 0.917 39 R CA 0.189 56.274 56.100 -0.025 0.000 1.073 39 R CB 0.207 30.482 30.300 -0.042 0.000 1.056 39 R HN 0.209 nan 8.270 nan 0.000 0.506 40 K N 0.070 120.453 120.400 -0.028 0.000 2.371 40 K HA 0.256 4.574 4.320 -0.003 0.000 0.251 40 K C -0.910 175.678 176.600 -0.020 0.000 0.934 40 K CA -0.708 55.562 56.287 -0.029 0.000 0.798 40 K CB 2.721 35.203 32.500 -0.031 0.000 1.204 40 K HN -0.327 nan 8.250 nan 0.000 0.427 41 K N 1.689 122.076 120.400 -0.023 0.000 2.253 41 K HA 0.237 4.555 4.320 -0.003 0.000 0.277 41 K C -0.041 176.545 176.600 -0.023 0.000 1.053 41 K CA -0.703 55.571 56.287 -0.022 0.000 0.892 41 K CB 0.120 32.603 32.500 -0.028 0.000 1.102 41 K HN 0.828 nan 8.250 nan 0.000 0.469 42 C N 2.363 121.654 119.300 -0.014 0.000 2.466 42 C HA 0.470 4.929 4.460 -0.003 0.000 0.379 42 C C 1.979 176.942 174.990 -0.045 0.000 1.251 42 C CA -0.824 58.192 59.018 -0.003 0.000 2.263 42 C CB -0.286 27.474 27.740 0.033 0.000 2.511 42 C HN 1.100 nan 8.230 nan 0.000 0.573 43 M N 1.070 120.621 119.600 -0.081 0.000 2.236 43 M HA 0.287 4.766 4.480 -0.003 0.000 0.266 43 M C -0.471 175.578 176.300 -0.420 0.000 1.070 43 M CA 1.345 56.471 55.300 -0.291 0.000 1.137 43 M CB 0.046 32.390 32.600 -0.427 0.000 1.378 43 M HN 0.739 nan 8.290 nan 0.000 0.426 44 F N 0.649 120.604 119.950 0.009 0.000 2.492 44 F HA 0.344 4.869 4.527 -0.003 0.000 0.327 44 F C 0.807 176.614 175.800 0.012 0.000 1.079 44 F CA -1.066 56.941 58.000 0.012 0.000 0.967 44 F CB 1.209 40.220 39.000 0.018 0.000 1.169 44 F HN 0.020 nan 8.300 nan 0.000 0.472 45 T N -0.389 114.287 114.554 0.203 0.000 2.802 45 T HA 0.201 4.550 4.350 -0.003 0.000 0.305 45 T C 1.259 176.030 174.700 0.119 0.000 1.053 45 T CA -0.542 61.634 62.100 0.126 0.000 1.058 45 T CB 0.607 69.534 68.868 0.099 0.000 0.988 45 T HN 0.592 nan 8.240 nan 0.000 0.539 46 L N 0.240 121.515 121.223 0.086 0.000 2.042 46 L HA -0.093 4.245 4.340 -0.003 0.000 0.210 46 L C 3.182 180.072 176.870 0.032 0.000 1.076 46 L CA 1.567 56.434 54.840 0.045 0.000 0.749 46 L CB -0.465 41.601 42.059 0.011 0.000 0.893 46 L HN 0.749 nan 8.230 nan 0.000 0.432 47 E N -0.111 120.119 120.200 0.051 0.000 2.107 47 E HA -0.184 4.164 4.350 -0.003 0.000 0.191 47 E C 2.079 178.693 176.600 0.023 0.000 0.982 47 E CA 0.837 57.257 56.400 0.033 0.000 0.809 47 E CB 0.086 29.813 29.700 0.045 0.000 0.756 47 E HN 0.534 nan 8.360 nan 0.000 0.459 48 E N 0.303 120.534 120.200 0.052 0.000 2.085 48 E HA -0.193 4.155 4.350 -0.003 0.000 0.194 48 E C 2.215 178.784 176.600 -0.051 0.000 0.994 48 E CA 1.036 57.460 56.400 0.039 0.000 0.801 48 E CB -0.022 29.774 29.700 0.160 0.000 0.743 48 E HN 0.104 nan 8.360 nan 0.000 0.453 49 R N 0.625 121.108 120.500 -0.029 0.000 2.075 49 R HA -0.102 4.236 4.340 -0.003 0.000 0.232 49 R C 2.395 178.636 176.300 -0.099 0.000 1.126 49 R CA 1.261 57.309 56.100 -0.087 0.000 0.963 49 R CB -0.162 30.139 30.300 0.003 0.000 0.858 49 R HN 0.024 nan 8.270 nan 0.000 0.435 50 K N 1.532 121.891 120.400 -0.069 0.000 2.009 50 K HA -0.188 4.130 4.320 -0.003 0.000 0.210 50 K C 1.749 178.294 176.600 -0.090 0.000 1.049 50 K CA 1.632 57.867 56.287 -0.087 0.000 0.929 50 K CB 0.062 32.527 32.500 -0.058 0.000 0.714 50 K HN 0.003 nan 8.250 nan 0.000 0.440 51 K N 0.653 121.012 120.400 -0.069 0.000 2.063 51 K HA -0.148 4.170 4.320 -0.003 0.000 0.208 51 K C 2.298 178.846 176.600 -0.086 0.000 1.048 51 K CA 1.415 57.664 56.287 -0.063 0.000 0.928 51 K CB -0.260 32.215 32.500 -0.041 0.000 0.713 51 K HN 0.244 nan 8.250 nan 0.000 0.442 52 L N 0.904 122.054 121.223 -0.121 0.000 1.994 52 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 52 L C 2.467 179.261 176.870 -0.126 0.000 1.071 52 L CA 1.233 55.988 54.840 -0.141 0.000 0.745 52 L CB -0.373 41.555 42.059 -0.219 0.000 0.892 52 L HN 0.148 nan 8.230 nan 0.000 0.431 53 I N -0.381 120.097 120.570 -0.152 0.000 2.208 53 I HA -0.324 3.844 4.170 -0.003 0.000 0.245 53 I C 2.425 178.464 176.117 -0.129 0.000 1.097 53 I CA 1.417 62.613 61.300 -0.174 0.000 1.363 53 I CB -0.306 37.532 38.000 -0.271 0.000 1.051 53 I HN 0.304 nan 8.210 nan 0.000 0.413 54 E N 0.435 120.571 120.200 -0.107 0.000 2.077 54 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 54 E C 2.122 178.686 176.600 -0.060 0.000 0.989 54 E CA 1.094 57.447 56.400 -0.078 0.000 0.800 54 E CB -0.088 29.574 29.700 -0.063 0.000 0.746 54 E HN 0.508 nan 8.360 nan 0.000 0.452 55 E N 0.374 120.539 120.200 -0.059 0.000 2.051 55 E HA -0.175 4.174 4.350 -0.003 0.000 0.192 55 E C 2.278 178.853 176.600 -0.042 0.000 0.991 55 E CA 1.179 57.552 56.400 -0.045 0.000 0.799 55 E CB 0.028 29.701 29.700 -0.046 0.000 0.748 55 E HN 0.089 nan 8.360 nan 0.000 0.449 56 V N 1.461 121.343 119.914 -0.054 0.000 2.295 56 V HA -0.220 3.899 4.120 -0.003 0.000 0.246 56 V C 2.125 178.196 176.094 -0.039 0.000 1.049 56 V CA 1.397 63.671 62.300 -0.044 0.000 1.024 56 V CB -0.313 31.477 31.823 -0.054 0.000 0.648 56 V HN 0.270 nan 8.190 nan 0.000 0.447 57 L N 0.968 122.160 121.223 -0.052 0.000 2.627 57 L HA 0.046 4.384 4.340 -0.003 0.000 0.232 57 L C 2.335 179.186 176.870 -0.031 0.000 1.150 57 L CA 0.644 55.459 54.840 -0.042 0.000 0.917 57 L CB -0.560 41.464 42.059 -0.058 0.000 1.104 57 L HN 0.477 nan 8.230 nan 0.000 0.445 58 S N -1.782 113.901 115.700 -0.029 0.000 2.442 58 S HA -0.129 4.339 4.470 -0.003 0.000 0.236 58 S C 0.932 175.522 174.600 -0.016 0.000 1.007 58 S CA 0.747 58.932 58.200 -0.024 0.000 0.965 58 S CB -0.102 63.085 63.200 -0.021 0.000 0.773 58 S HN 0.341 nan 8.310 nan 0.000 0.504 59 D N 1.165 121.558 120.400 -0.012 0.000 3.123 59 D HA 0.402 5.040 4.640 -0.003 0.000 0.305 59 D C -1.236 175.060 176.300 -0.006 0.000 1.373 59 D CA -0.238 53.757 54.000 -0.008 0.000 0.889 59 D CB 0.513 41.309 40.800 -0.005 0.000 1.070 59 D HN 0.238 nan 8.370 nan 0.000 0.494 60 L N 1.443 122.660 121.223 -0.009 0.000 2.282 60 L HA 0.264 4.603 4.340 -0.003 0.000 0.288 60 L C 0.125 176.991 176.870 -0.006 0.000 1.033 60 L CA -0.430 54.406 54.840 -0.006 0.000 0.807 60 L CB 1.239 43.293 42.059 -0.008 0.000 1.209 60 L HN -0.065 nan 8.230 nan 0.000 0.423 61 D N 3.304 123.703 120.400 -0.002 0.000 2.341 61 D HA 0.425 5.063 4.640 -0.003 0.000 0.245 61 D C 0.962 177.264 176.300 0.003 0.000 1.106 61 D CA 0.950 54.950 54.000 -0.000 0.000 0.905 61 D CB 1.545 42.345 40.800 0.001 0.000 1.202 61 D HN 0.822 nan 8.370 nan 0.000 0.426 62 G N 0.537 109.340 108.800 0.005 0.000 2.176 62 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.253 62 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.253 62 G C 0.169 175.076 174.900 0.011 0.000 0.979 62 G CA 0.196 45.303 45.100 0.012 0.000 0.641 62 G HN 0.460 nan 8.290 nan 0.000 0.530 63 V N 0.749 120.663 119.914 0.001 0.000 2.483 63 V HA 0.664 4.782 4.120 -0.003 0.000 0.295 63 V C 0.261 176.344 176.094 -0.019 0.000 1.035 63 V CA -0.616 61.680 62.300 -0.007 0.000 0.896 63 V CB 1.761 33.575 31.823 -0.016 0.000 0.986 63 V HN 0.295 nan 8.190 nan 0.000 0.447 64 K N 2.685 123.071 120.400 -0.025 0.000 2.318 64 K HA 0.785 5.104 4.320 -0.003 0.000 0.249 64 K C -1.443 175.123 176.600 -0.056 0.000 0.942 64 K CA -0.755 55.511 56.287 -0.036 0.000 0.808 64 K CB 2.608 35.090 32.500 -0.030 0.000 1.189 64 K HN 0.455 nan 8.250 nan 0.000 0.428 65 V N 1.587 121.459 119.914 -0.069 0.000 2.513 65 V HA 0.411 4.529 4.120 -0.003 0.000 0.299 65 V C -0.491 175.555 176.094 -0.079 0.000 1.035 65 V CA -0.615 61.624 62.300 -0.101 0.000 0.889 65 V CB 1.617 33.366 31.823 -0.124 0.000 0.988 65 V HN 0.775 nan 8.190 nan 0.000 0.440 66 D N 1.226 121.566 120.400 -0.099 0.000 2.626 66 D HA 0.685 5.323 4.640 -0.003 0.000 0.278 66 D C -1.239 174.993 176.300 -0.114 0.000 1.211 66 D CA -0.158 53.797 54.000 -0.074 0.000 0.903 66 D CB 2.638 43.411 40.800 -0.045 0.000 1.408 66 D HN 0.579 nan 8.370 nan 0.000 0.454 67 V N -0.501 119.359 119.914 -0.089 0.000 2.864 67 V HA 0.885 5.003 4.120 -0.003 0.000 0.314 67 V C -1.303 174.718 176.094 -0.122 0.000 1.073 67 V CA -0.438 61.779 62.300 -0.139 0.000 0.956 67 V CB 1.911 33.642 31.823 -0.154 0.000 1.023 67 V HN 0.713 nan 8.190 nan 0.000 0.435 68 H N 1.415 120.282 119.070 -0.338 0.000 2.947 68 H HA 0.575 5.129 4.556 -0.003 0.000 0.354 68 H C -0.204 174.944 175.328 -0.301 0.000 1.085 68 H CA -0.422 55.473 56.048 -0.254 0.000 1.253 68 H CB 1.810 31.448 29.762 -0.205 0.000 1.757 68 H HN 0.809 nan 8.280 nan 0.000 0.523 69 H N 2.007 120.829 119.070 -0.414 0.000 2.595 69 H HA 0.227 4.782 4.556 -0.003 0.000 0.265 69 H C 1.142 176.233 175.328 -0.395 0.000 0.953 69 H CA 0.817 56.685 56.048 -0.300 0.000 1.197 69 H CB 0.823 30.488 29.762 -0.162 0.000 1.438 69 H HN 0.636 nan 8.280 nan 0.000 0.531 70 G N 0.760 109.151 108.800 -0.682 0.000 2.849 70 G HA2 0.325 4.283 3.960 -0.003 0.000 0.174 70 G HA3 0.325 4.283 3.960 -0.003 0.000 0.174 70 G C -0.625 174.203 174.900 -0.120 0.000 1.370 70 G CA -0.633 44.273 45.100 -0.323 0.000 1.040 70 G HN 0.110 nan 8.290 nan 0.000 0.582 71 L N 0.777 122.067 121.223 0.111 0.000 2.418 71 L HA 0.203 4.542 4.340 -0.003 0.000 0.274 71 L C 1.596 178.665 176.870 0.332 0.000 1.135 71 L CA -0.224 54.718 54.840 0.169 0.000 0.870 71 L CB 0.944 43.069 42.059 0.108 0.000 1.154 71 L HN 0.441 nan 8.230 nan 0.000 0.462 72 L N 5.889 127.247 121.223 0.224 0.000 2.013 72 L HA -0.173 4.165 4.340 -0.003 0.000 0.212 72 L C 2.094 179.018 176.870 0.090 0.000 1.073 72 L CA 2.448 57.394 54.840 0.176 0.000 0.753 72 L CB -0.525 41.587 42.059 0.088 0.000 0.890 72 L HN 0.684 nan 8.230 nan 0.000 0.432 73 V N -3.569 116.391 119.914 0.077 0.000 2.594 73 V HA -0.198 3.920 4.120 -0.003 0.000 0.253 73 V C 2.116 178.140 176.094 -0.117 0.000 1.069 73 V CA 1.809 64.121 62.300 0.020 0.000 1.082 73 V CB -1.153 30.708 31.823 0.062 0.000 0.680 73 V HN 0.385 nan 8.190 nan 0.000 0.469 74 D N -0.236 120.142 120.400 -0.036 0.000 2.117 74 D HA -0.171 4.468 4.640 -0.003 0.000 0.197 74 D C 1.866 178.083 176.300 -0.138 0.000 0.987 74 D CA 1.960 55.918 54.000 -0.069 0.000 0.829 74 D CB -0.402 40.437 40.800 0.065 0.000 0.961 74 D HN 0.663 nan 8.370 nan 0.000 0.460 75 Y N 0.798 120.888 120.300 -0.349 0.000 2.128 75 Y HA -0.206 4.342 4.550 -0.003 0.000 0.284 75 Y C 2.076 177.886 175.900 -0.149 0.000 1.154 75 Y CA 1.256 59.118 58.100 -0.397 0.000 1.149 75 Y CB -0.277 37.733 38.460 -0.751 0.000 0.976 75 Y HN -0.103 nan 8.280 nan 0.000 0.505 76 L N 0.421 121.662 121.223 0.030 0.000 2.093 76 L HA -0.180 4.159 4.340 -0.003 0.000 0.208 76 L C 2.301 179.078 176.870 -0.155 0.000 1.085 76 L CA 1.730 56.592 54.840 0.037 0.000 0.755 76 L CB -0.586 41.575 42.059 0.171 0.000 0.904 76 L HN 0.094 nan 8.230 nan 0.000 0.435 77 K N -0.027 120.127 120.400 -0.410 0.000 2.025 77 K HA -0.208 4.110 4.320 -0.003 0.000 0.207 77 K C 2.051 178.462 176.600 -0.314 0.000 1.049 77 K CA 1.668 57.668 56.287 -0.478 0.000 0.933 77 K CB -0.173 31.993 32.500 -0.556 0.000 0.714 77 K HN 0.362 nan 8.250 nan 0.000 0.438 78 K N 0.259 120.436 120.400 -0.372 0.000 2.147 78 K HA -0.177 4.141 4.320 -0.003 0.000 0.205 78 K C 1.110 177.371 176.600 -0.565 0.000 1.049 78 K CA 1.847 57.851 56.287 -0.472 0.000 0.936 78 K CB -0.270 31.901 32.500 -0.548 0.000 0.722 78 K HN 0.316 nan 8.250 nan 0.000 0.446 79 H N -0.586 118.309 119.070 -0.293 0.000 2.551 79 H HA 0.238 4.793 4.556 -0.003 0.000 0.271 79 H C 0.571 175.825 175.328 -0.123 0.000 0.984 79 H CA 0.212 56.116 56.048 -0.240 0.000 1.164 79 H CB 1.091 30.634 29.762 -0.366 0.000 1.437 79 H HN 0.557 nan 8.280 nan 0.000 0.550 80 G N 1.227 110.013 108.800 -0.022 0.000 2.160 80 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.251 80 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.251 80 G C 0.020 174.966 174.900 0.075 0.000 1.008 80 G CA 0.185 45.302 45.100 0.027 0.000 0.724 80 G HN 0.352 nan 8.290 nan 0.000 0.514 81 I N -0.408 120.220 120.570 0.097 0.000 2.385 81 I HA 0.363 4.531 4.170 -0.003 0.000 0.294 81 I C 1.109 177.327 176.117 0.169 0.000 0.988 81 I CA -0.518 60.842 61.300 0.100 0.000 1.265 81 I CB 1.494 39.550 38.000 0.094 0.000 1.388 81 I HN 0.000 nan 8.210 nan 0.000 0.480 82 K N 4.520 124.961 120.400 0.068 0.000 2.447 82 K HA 0.333 4.652 4.320 -0.003 0.000 0.205 82 K C -0.770 175.772 176.600 -0.097 0.000 1.059 82 K CA 0.048 56.327 56.287 -0.014 0.000 1.065 82 K CB 1.194 33.664 32.500 -0.051 0.000 0.885 82 K HN 0.325 nan 8.250 nan 0.000 0.545 83 V N 2.186 122.033 119.914 -0.112 0.000 2.588 83 V HA 0.347 4.466 4.120 -0.003 0.000 0.304 83 V C -1.067 174.893 176.094 -0.223 0.000 1.042 83 V CA -0.992 61.179 62.300 -0.215 0.000 0.877 83 V CB 2.045 33.624 31.823 -0.406 0.000 0.996 83 V HN 0.023 nan 8.190 nan 0.000 0.425 84 L N 5.257 126.357 121.223 -0.205 0.000 2.322 84 L HA 0.714 5.052 4.340 -0.003 0.000 0.281 84 L C -0.360 176.364 176.870 -0.244 0.000 1.014 84 L CA -0.156 54.578 54.840 -0.176 0.000 0.815 84 L CB 2.033 44.012 42.059 -0.133 0.000 1.247 84 L HN 0.474 nan 8.230 nan 0.000 0.421 85 V N 5.206 125.013 119.914 -0.179 0.000 2.513 85 V HA 0.718 4.837 4.120 -0.003 0.000 0.299 85 V C -0.097 175.963 176.094 -0.056 0.000 1.035 85 V CA -0.828 61.366 62.300 -0.176 0.000 0.889 85 V CB 1.720 33.447 31.823 -0.160 0.000 0.988 85 V HN 0.656 nan 8.190 nan 0.000 0.440 86 R N 2.086 122.477 120.500 -0.180 0.000 2.808 86 R HA 0.671 5.009 4.340 -0.003 0.000 0.272 86 R C -0.193 176.209 176.300 0.170 0.000 0.995 86 R CA -0.645 55.478 56.100 0.038 0.000 0.917 86 R CB 2.352 32.600 30.300 -0.086 0.000 1.217 86 R HN 0.867 nan 8.270 nan 0.000 0.471 87 G N 1.011 109.992 108.800 0.302 0.000 2.389 87 G HA2 0.612 4.571 3.960 -0.003 0.000 0.328 87 G HA3 0.612 4.571 3.960 -0.003 0.000 0.328 87 G C -0.777 174.298 174.900 0.292 0.000 1.133 87 G CA -0.600 44.657 45.100 0.261 0.000 0.891 87 G HN 0.257 nan 8.290 nan 0.000 0.485 88 L N 1.905 123.256 121.223 0.213 0.000 2.325 88 L HA 0.533 4.871 4.340 -0.003 0.000 0.281 88 L C 0.360 177.247 176.870 0.028 0.000 1.004 88 L CA -0.653 54.257 54.840 0.117 0.000 0.823 88 L CB 1.710 43.803 42.059 0.056 0.000 1.236 88 L HN 0.474 nan 8.230 nan 0.000 0.415 89 R N 1.361 121.855 120.500 -0.010 0.000 2.828 89 R HA 0.576 4.915 4.340 -0.003 0.000 0.264 89 R C 0.878 177.072 176.300 -0.176 0.000 1.022 89 R CA -0.461 55.574 56.100 -0.108 0.000 1.021 89 R CB 1.482 31.726 30.300 -0.093 0.000 1.163 89 R HN 0.697 nan 8.270 nan 0.000 0.494 90 A N 0.832 123.440 122.820 -0.352 0.000 1.986 90 A HA -0.144 4.174 4.320 -0.003 0.000 0.220 90 A C 1.623 179.110 177.584 -0.162 0.000 1.171 90 A CA 2.125 53.956 52.037 -0.344 0.000 0.640 90 A CB -0.563 17.977 19.000 -0.767 0.000 0.811 90 A HN 0.488 nan 8.150 nan 0.000 0.451 91 V N -3.475 116.350 119.914 -0.148 0.000 3.596 91 V HA 0.177 4.296 4.120 -0.003 0.000 0.289 91 V C 0.637 176.731 176.094 0.001 0.000 1.336 91 V CA 0.320 62.605 62.300 -0.026 0.000 1.137 91 V CB -1.122 30.706 31.823 0.008 0.000 0.966 91 V HN 0.216 nan 8.190 nan 0.000 0.428 92 T N 2.439 116.994 114.554 0.001 0.000 2.916 92 T HA 0.094 4.442 4.350 -0.003 0.000 0.303 92 T C 0.022 174.779 174.700 0.094 0.000 1.025 92 T CA 0.445 62.582 62.100 0.062 0.000 1.142 92 T CB 0.669 69.583 68.868 0.078 0.000 0.947 92 T HN 0.519 nan 8.240 nan 0.000 0.544 93 D N 2.240 122.713 120.400 0.122 0.000 2.398 93 D HA -0.013 4.625 4.640 -0.003 0.000 0.250 93 D C 0.692 177.118 176.300 0.210 0.000 1.287 93 D CA -0.197 53.891 54.000 0.146 0.000 0.992 93 D CB -0.024 40.844 40.800 0.113 0.000 1.071 93 D HN 0.586 nan 8.370 nan 0.000 0.514 94 Y N 3.691 124.008 120.300 0.028 0.000 2.224 94 Y HA -0.166 4.382 4.550 -0.002 0.000 0.289 94 Y C 1.461 177.351 175.900 -0.016 0.000 1.146 94 Y CA 1.654 59.736 58.100 -0.031 0.000 1.182 94 Y CB 0.212 38.635 38.460 -0.062 0.000 0.983 94 Y HN 0.323 nan 8.280 nan 0.000 0.524 95 E N -1.025 119.128 120.200 -0.077 0.000 2.152 95 E HA -0.175 4.173 4.350 -0.003 0.000 0.192 95 E C 1.851 178.428 176.600 -0.039 0.000 0.983 95 E CA 1.278 57.588 56.400 -0.150 0.000 0.818 95 E CB -0.691 28.985 29.700 -0.041 0.000 0.758 95 E HN 0.645 nan 8.360 nan 0.000 0.467 96 Y N 1.897 122.160 120.300 -0.061 0.000 2.145 96 Y HA -0.197 4.352 4.550 -0.003 0.000 0.286 96 Y C 1.879 177.774 175.900 -0.010 0.000 1.145 96 Y CA 1.538 59.624 58.100 -0.024 0.000 1.148 96 Y CB 0.041 38.502 38.460 0.003 0.000 0.981 96 Y HN -0.073 nan 8.280 nan 0.000 0.507 97 E N 0.454 120.593 120.200 -0.102 0.000 2.077 97 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 97 E C 2.398 178.942 176.600 -0.093 0.000 0.989 97 E CA 1.445 57.785 56.400 -0.099 0.000 0.800 97 E CB -0.493 29.239 29.700 0.053 0.000 0.746 97 E HN 0.537 nan 8.360 nan 0.000 0.452 98 L N 0.532 121.626 121.223 -0.214 0.000 2.017 98 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 98 L C 2.862 179.654 176.870 -0.131 0.000 1.073 98 L CA 1.449 56.163 54.840 -0.210 0.000 0.745 98 L CB -0.694 41.142 42.059 -0.371 0.000 0.894 98 L HN 0.207 nan 8.230 nan 0.000 0.432 99 Q N 0.132 119.848 119.800 -0.141 0.000 2.077 99 Q HA -0.287 4.051 4.340 -0.003 0.000 0.206 99 Q C 2.341 178.278 176.000 -0.106 0.000 0.989 99 Q CA 2.060 57.803 55.803 -0.100 0.000 0.853 99 Q CB -0.088 28.613 28.738 -0.062 0.000 0.907 99 Q HN 0.419 nan 8.270 nan 0.000 0.418 100 M N -0.692 118.795 119.600 -0.188 0.000 2.132 100 M HA -0.114 4.364 4.480 -0.003 0.000 0.263 100 M C 2.124 178.376 176.300 -0.080 0.000 1.065 100 M CA 1.402 56.592 55.300 -0.183 0.000 1.122 100 M CB -0.076 32.299 32.600 -0.375 0.000 1.365 100 M HN 0.397 nan 8.290 nan 0.000 0.411 101 A N 0.309 123.110 122.820 -0.030 0.000 1.902 101 A HA -0.154 4.165 4.320 -0.003 0.000 0.217 101 A C 1.968 179.556 177.584 0.007 0.000 1.181 101 A CA 1.415 53.469 52.037 0.029 0.000 0.623 101 A CB -0.931 18.164 19.000 0.159 0.000 0.818 101 A HN 0.512 nan 8.150 nan 0.000 0.443 102 L N -0.974 120.244 121.223 -0.008 0.000 2.056 102 L HA -0.142 4.197 4.340 -0.003 0.000 0.207 102 L C 3.099 179.964 176.870 -0.009 0.000 1.078 102 L CA 0.935 55.769 54.840 -0.011 0.000 0.749 102 L CB -0.544 41.501 42.059 -0.024 0.000 0.901 102 L HN 0.437 nan 8.230 nan 0.000 0.433 103 A N 0.373 123.185 122.820 -0.014 0.000 1.877 103 A HA -0.208 4.110 4.320 -0.003 0.000 0.216 103 A C 2.054 179.646 177.584 0.014 0.000 1.186 103 A CA 1.841 53.877 52.037 -0.002 0.000 0.620 103 A CB -0.599 18.396 19.000 -0.009 0.000 0.822 103 A HN 0.410 nan 8.150 nan 0.000 0.443 104 N N -0.094 118.613 118.700 0.013 0.000 2.149 104 N HA -0.177 4.561 4.740 -0.003 0.000 0.188 104 N C 1.636 177.179 175.510 0.056 0.000 1.019 104 N CA 1.690 54.766 53.050 0.043 0.000 0.857 104 N CB -0.353 38.152 38.487 0.030 0.000 0.997 104 N HN 0.663 nan 8.380 nan 0.000 0.426 105 K N 0.819 121.228 120.400 0.015 0.000 2.148 105 K HA -0.031 4.287 4.320 -0.003 0.000 0.204 105 K C 1.599 178.207 176.600 0.014 0.000 1.050 105 K CA 0.847 57.129 56.287 -0.009 0.000 0.942 105 K CB 0.205 32.689 32.500 -0.027 0.000 0.724 105 K HN -0.120 nan 8.250 nan 0.000 0.446 106 K N 0.843 121.256 120.400 0.021 0.000 2.148 106 K HA -0.059 4.259 4.320 -0.003 0.000 0.204 106 K C 1.943 178.573 176.600 0.050 0.000 1.050 106 K CA 0.989 57.292 56.287 0.027 0.000 0.942 106 K CB -0.120 32.391 32.500 0.018 0.000 0.724 106 K HN 0.233 nan 8.250 nan 0.000 0.446 107 L N -0.984 120.280 121.223 0.070 0.000 2.313 107 L HA -0.067 4.272 4.340 -0.003 0.000 0.214 107 L C 0.377 177.345 176.870 0.163 0.000 1.119 107 L CA 0.444 55.338 54.840 0.089 0.000 0.809 107 L CB 0.060 42.165 42.059 0.077 0.000 0.933 107 L HN 0.030 nan 8.230 nan 0.000 0.449 108 Y N -0.299 119.999 120.300 -0.004 0.000 2.484 108 Y HA 0.156 4.704 4.550 -0.003 0.000 0.348 108 Y C 1.057 176.952 175.900 -0.007 0.000 1.103 108 Y CA -1.510 56.586 58.100 -0.007 0.000 1.317 108 Y CB 0.434 38.889 38.460 -0.008 0.000 1.096 108 Y HN 0.041 nan 8.280 nan 0.000 0.568 109 S N 0.650 116.382 115.700 0.052 0.000 2.423 109 S HA -0.121 4.348 4.470 -0.003 0.000 0.231 109 S C 0.931 175.421 174.600 -0.183 0.000 1.014 109 S CA 1.513 59.679 58.200 -0.057 0.000 0.965 109 S CB 0.100 63.299 63.200 -0.002 0.000 0.785 109 S HN 0.593 nan 8.310 nan 0.000 0.495 110 D N 0.972 121.177 120.400 -0.325 0.000 2.363 110 D HA 0.183 4.821 4.640 -0.003 0.000 0.220 110 D C 0.379 176.369 176.300 -0.516 0.000 0.994 110 D CA 0.043 53.829 54.000 -0.357 0.000 0.890 110 D CB -0.282 40.368 40.800 -0.251 0.000 0.906 110 D HN 0.358 nan 8.370 nan 0.000 0.530 111 L N 1.586 122.369 121.223 -0.733 0.000 2.426 111 L HA 0.095 4.433 4.340 -0.003 0.000 0.271 111 L C 0.020 176.742 176.870 -0.246 0.000 1.169 111 L CA 0.393 54.909 54.840 -0.540 0.000 0.836 111 L CB 0.624 42.435 42.059 -0.413 0.000 1.112 111 L HN -0.252 nan 8.230 nan 0.000 0.465 112 E N 2.913 123.008 120.200 -0.174 0.000 2.224 112 E HA 0.361 4.709 4.350 -0.003 0.000 0.265 112 E C -0.990 175.539 176.600 -0.118 0.000 0.878 112 E CA -0.457 55.881 56.400 -0.103 0.000 0.759 112 E CB 1.754 31.418 29.700 -0.059 0.000 1.164 112 E HN 0.560 nan 8.360 nan 0.000 0.414 113 T N 1.719 116.208 114.554 -0.110 0.000 2.767 113 T HA 0.393 4.741 4.350 -0.003 0.000 0.288 113 T C -0.019 174.538 174.700 -0.237 0.000 0.963 113 T CA -0.413 61.553 62.100 -0.223 0.000 1.019 113 T CB 0.945 69.670 68.868 -0.239 0.000 0.923 113 T HN 0.052 nan 8.240 nan 0.000 0.468 114 V N 4.627 124.345 119.914 -0.325 0.000 2.495 114 V HA 0.538 4.656 4.120 -0.003 0.000 0.298 114 V C -0.896 175.001 176.094 -0.329 0.000 1.031 114 V CA -0.826 61.385 62.300 -0.148 0.000 0.871 114 V CB 1.154 32.988 31.823 0.018 0.000 0.988 114 V HN 0.778 nan 8.190 nan 0.000 0.432 115 F N 4.984 124.973 119.950 0.066 0.000 2.458 115 F HA 0.627 5.152 4.527 -0.003 0.000 0.336 115 F C 0.119 175.951 175.800 0.053 0.000 1.114 115 F CA -0.584 57.453 58.000 0.062 0.000 0.987 115 F CB 1.429 40.471 39.000 0.069 0.000 1.130 115 F HN 0.159 nan 8.300 nan 0.000 0.458 116 L N 4.271 125.616 121.223 0.204 0.000 2.344 116 L HA 0.502 4.840 4.340 -0.003 0.000 0.272 116 L C -0.451 176.499 176.870 0.133 0.000 1.035 116 L CA -1.115 53.802 54.840 0.129 0.000 0.807 116 L CB 1.344 43.437 42.059 0.058 0.000 1.237 116 L HN 0.360 nan 8.230 nan 0.000 0.442 117 I N 1.977 122.599 120.570 0.086 0.000 2.325 117 I HA 0.247 4.415 4.170 -0.003 0.000 0.291 117 I C 0.752 176.903 176.117 0.057 0.000 1.019 117 I CA -0.314 61.020 61.300 0.057 0.000 1.302 117 I CB 1.065 39.081 38.000 0.027 0.000 1.401 117 I HN 0.617 nan 8.210 nan 0.000 0.485 118 A N 5.579 128.432 122.820 0.057 0.000 2.498 118 A HA 0.316 4.635 4.320 -0.003 0.000 0.239 118 A C 0.877 178.500 177.584 0.064 0.000 1.068 118 A CA -0.204 51.883 52.037 0.083 0.000 0.766 118 A CB 0.000 19.046 19.000 0.076 0.000 1.003 118 A HN 0.869 nan 8.150 nan 0.000 0.497 119 S N 1.698 117.468 115.700 0.116 0.000 2.576 119 S HA 0.093 4.562 4.470 -0.003 0.000 0.272 119 S C 0.665 175.275 174.600 0.016 0.000 1.352 119 S CA 0.475 58.713 58.200 0.064 0.000 1.021 119 S CB 0.385 63.631 63.200 0.078 0.000 0.887 119 S HN 0.671 nan 8.310 nan 0.000 0.542 120 E N 1.505 121.700 120.200 -0.008 0.000 2.130 120 E HA -0.216 4.132 4.350 -0.003 0.000 0.196 120 E C 2.036 178.649 176.600 0.022 0.000 0.998 120 E CA 1.914 58.326 56.400 0.019 0.000 0.806 120 E CB -0.275 29.452 29.700 0.044 0.000 0.738 120 E HN 0.892 nan 8.360 nan 0.000 0.459 121 K N -0.043 120.277 120.400 -0.134 0.000 2.211 121 K HA -0.103 4.215 4.320 -0.003 0.000 0.203 121 K C 0.848 177.273 176.600 -0.292 0.000 1.050 121 K CA 1.228 57.344 56.287 -0.286 0.000 0.945 121 K CB -0.094 32.067 32.500 -0.564 0.000 0.732 121 K HN 0.115 nan 8.250 nan 0.000 0.451 122 F N 1.074 121.070 119.950 0.077 0.000 2.653 122 F HA 0.270 4.796 4.527 -0.002 0.000 0.304 122 F C 2.004 177.765 175.800 -0.064 0.000 1.092 122 F CA -0.554 57.459 58.000 0.023 0.000 1.279 122 F CB 0.556 39.565 39.000 0.015 0.000 1.044 122 F HN 0.005 nan 8.300 nan 0.000 0.564 123 S N -0.700 114.993 115.700 -0.012 0.000 2.522 123 S HA 0.005 4.473 4.470 -0.003 0.000 0.227 123 S C 1.096 175.340 174.600 -0.594 0.000 0.986 123 S CA 0.895 58.898 58.200 -0.329 0.000 0.929 123 S CB -0.317 62.564 63.200 -0.533 0.000 0.769 123 S HN 0.300 nan 8.310 nan 0.000 0.529 124 F N 1.031 120.982 119.950 0.001 0.000 2.724 124 F HA 0.448 4.974 4.527 -0.002 0.000 0.310 124 F C 0.239 175.962 175.800 -0.129 0.000 1.107 124 F CA -0.927 57.046 58.000 -0.045 0.000 1.218 124 F CB 0.188 39.168 39.000 -0.033 0.000 1.042 124 F HN 0.111 nan 8.300 nan 0.000 0.540 125 I N -1.414 119.130 120.570 -0.043 0.000 2.822 125 I HA 0.895 5.064 4.170 -0.003 0.000 0.312 125 I C 0.059 176.076 176.117 -0.167 0.000 1.011 125 I CA -0.614 60.541 61.300 -0.241 0.000 1.105 125 I CB 2.077 39.824 38.000 -0.421 0.000 1.291 125 I HN -0.059 nan 8.210 nan 0.000 0.474 126 S N 1.633 117.214 115.700 -0.200 0.000 2.587 126 S HA 0.361 4.830 4.470 -0.003 0.000 0.269 126 S C 0.153 174.706 174.600 -0.078 0.000 1.154 126 S CA -0.286 57.849 58.200 -0.108 0.000 0.824 126 S CB 1.173 64.340 63.200 -0.054 0.000 1.118 126 S HN 0.661 nan 8.310 nan 0.000 0.462 127 S N 1.203 116.913 115.700 0.017 0.000 2.382 127 S HA -0.093 4.375 4.470 -0.003 0.000 0.228 127 S C 1.950 176.583 174.600 0.054 0.000 1.027 127 S CA 1.660 59.910 58.200 0.082 0.000 0.991 127 S CB -0.640 62.653 63.200 0.155 0.000 0.823 127 S HN 0.759 nan 8.310 nan 0.000 0.469 128 S N 1.160 116.873 115.700 0.022 0.000 2.356 128 S HA -0.089 4.379 4.470 -0.003 0.000 0.223 128 S C 1.831 176.436 174.600 0.007 0.000 1.032 128 S CA 1.053 59.261 58.200 0.012 0.000 1.005 128 S CB -0.456 62.742 63.200 -0.003 0.000 0.867 128 S HN 0.362 nan 8.310 nan 0.000 0.449 129 L N 1.854 123.056 121.223 -0.035 0.000 1.989 129 L HA -0.032 4.306 4.340 -0.003 0.000 0.211 129 L C 2.336 179.210 176.870 0.007 0.000 1.071 129 L CA 1.818 56.618 54.840 -0.066 0.000 0.749 129 L CB -1.150 40.763 42.059 -0.243 0.000 0.890 129 L HN 0.224 nan 8.230 nan 0.000 0.431 130 V N -0.062 119.863 119.914 0.017 0.000 2.287 130 V HA -0.350 3.768 4.120 -0.003 0.000 0.248 130 V C 2.645 178.846 176.094 0.178 0.000 1.053 130 V CA 2.289 64.698 62.300 0.182 0.000 1.027 130 V CB -0.700 31.237 31.823 0.190 0.000 0.646 130 V HN 0.479 nan 8.190 nan 0.000 0.447 131 K N -0.310 120.162 120.400 0.119 0.000 2.057 131 K HA -0.242 4.076 4.320 -0.003 0.000 0.207 131 K C 2.253 178.880 176.600 0.045 0.000 1.049 131 K CA 1.788 58.125 56.287 0.083 0.000 0.931 131 K CB -0.222 32.309 32.500 0.051 0.000 0.714 131 K HN 0.579 nan 8.250 nan 0.000 0.440 132 E N 0.811 121.044 120.200 0.054 0.000 2.085 132 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 132 E C 1.861 178.549 176.600 0.146 0.000 0.994 132 E CA 1.202 57.635 56.400 0.056 0.000 0.801 132 E CB 0.182 29.948 29.700 0.110 0.000 0.743 132 E HN 0.033 nan 8.360 nan 0.000 0.453 133 V N 1.040 121.080 119.914 0.209 0.000 2.323 133 V HA -0.189 3.930 4.120 -0.003 0.000 0.244 133 V C 2.463 178.684 176.094 0.212 0.000 1.041 133 V CA 1.595 64.059 62.300 0.275 0.000 1.025 133 V CB -0.730 31.314 31.823 0.369 0.000 0.656 133 V HN 0.448 nan 8.190 nan 0.000 0.451 134 A N -0.035 122.887 122.820 0.170 0.000 1.892 134 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 134 A C 2.214 179.834 177.584 0.061 0.000 1.188 134 A CA 1.923 54.031 52.037 0.119 0.000 0.631 134 A CB -0.667 18.406 19.000 0.121 0.000 0.822 134 A HN 0.491 nan 8.150 nan 0.000 0.447 135 L N -2.130 119.085 121.223 -0.013 0.000 2.191 135 L HA -0.178 4.161 4.340 -0.003 0.000 0.212 135 L C 1.591 178.367 176.870 -0.157 0.000 1.103 135 L CA 1.080 55.838 54.840 -0.136 0.000 0.769 135 L CB -0.400 41.499 42.059 -0.267 0.000 0.908 135 L HN 0.519 nan 8.230 nan 0.000 0.438 136 Y N -0.424 119.902 120.300 0.043 0.000 2.493 136 Y HA 0.260 4.809 4.550 -0.003 0.000 0.275 136 Y C 1.645 177.567 175.900 0.037 0.000 1.183 136 Y CA 0.130 58.252 58.100 0.037 0.000 1.258 136 Y CB -0.035 38.449 38.460 0.040 0.000 1.108 136 Y HN 0.211 nan 8.280 nan 0.000 0.521 137 G N -0.099 108.789 108.800 0.148 0.000 2.143 137 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.248 137 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.248 137 G C 0.699 175.655 174.900 0.093 0.000 0.991 137 G CA -0.013 45.148 45.100 0.101 0.000 0.689 137 G HN 0.741 nan 8.290 nan 0.000 0.522 138 G N -0.728 108.143 108.800 0.119 0.000 2.539 138 G HA2 0.456 4.414 3.960 -0.003 0.000 0.258 138 G HA3 0.456 4.414 3.960 -0.003 0.000 0.258 138 G C -0.298 174.636 174.900 0.056 0.000 1.202 138 G CA 0.260 45.414 45.100 0.090 0.000 0.851 138 G HN 0.267 nan 8.290 nan 0.000 0.556 139 D N 0.254 120.651 120.400 -0.005 0.000 2.339 139 D HA 0.102 4.740 4.640 -0.003 0.000 0.256 139 D C 1.233 177.449 176.300 -0.138 0.000 1.214 139 D CA -0.401 53.564 54.000 -0.059 0.000 0.877 139 D CB 1.456 42.198 40.800 -0.096 0.000 1.111 139 D HN 0.172 nan 8.370 nan 0.000 0.478 140 V N 1.386 121.264 119.914 -0.060 0.000 3.376 140 V HA 0.118 4.236 4.120 -0.003 0.000 0.313 140 V C 1.669 177.721 176.094 -0.070 0.000 1.393 140 V CA -0.118 62.160 62.300 -0.036 0.000 1.125 140 V CB -0.154 31.826 31.823 0.261 0.000 1.037 140 V HN 0.405 nan 8.190 nan 0.000 0.440 141 T N 0.731 115.215 114.554 -0.117 0.000 2.803 141 T HA -0.172 4.177 4.350 -0.003 0.000 0.269 141 T C 1.607 176.260 174.700 -0.078 0.000 1.052 141 T CA 2.241 64.301 62.100 -0.066 0.000 1.136 141 T CB -0.219 68.607 68.868 -0.069 0.000 0.864 141 T HN 0.667 nan 8.240 nan 0.000 0.467 142 E N -1.004 119.052 120.200 -0.239 0.000 2.482 142 E HA -0.054 4.295 4.350 -0.003 0.000 0.196 142 E C 0.995 177.628 176.600 0.054 0.000 1.047 142 E CA 0.449 56.733 56.400 -0.193 0.000 0.869 142 E CB 0.172 29.602 29.700 -0.450 0.000 0.836 142 E HN 0.619 nan 8.360 nan 0.000 0.520 143 W N 0.031 121.413 121.300 0.136 0.000 2.868 143 W HA 0.154 4.814 4.660 -0.001 0.000 0.320 143 W C 0.477 177.035 176.519 0.066 0.000 1.076 143 W CA -0.009 57.426 57.345 0.151 0.000 1.576 143 W CB 0.256 29.790 29.460 0.123 0.000 1.030 143 W HN -0.230 nan 8.180 nan 0.000 0.558 144 V N -2.017 118.049 119.914 0.254 0.000 2.962 144 V HA 0.683 4.802 4.120 -0.003 0.000 0.313 144 V C -2.745 173.404 176.094 0.092 0.000 1.099 144 V CA -3.253 59.136 62.300 0.148 0.000 0.971 144 V CB 1.624 33.541 31.823 0.157 0.000 1.028 144 V HN -0.390 nan 8.190 nan 0.000 0.430 145 P HA 0.310 nan 4.420 nan 0.000 0.269 145 P C -2.314 175.005 177.300 0.032 0.000 1.215 145 P CA -1.159 61.962 63.100 0.035 0.000 0.780 145 P CB 0.089 31.797 31.700 0.014 0.000 0.898 146 P HA -0.166 nan 4.420 nan 0.000 0.218 146 P C 1.055 178.364 177.300 0.015 0.000 1.149 146 P CA 1.418 64.530 63.100 0.020 0.000 0.817 146 P CB -0.009 31.700 31.700 0.015 0.000 0.785 147 E N -0.712 119.490 120.200 0.003 0.000 2.118 147 E HA -0.138 4.211 4.350 -0.003 0.000 0.195 147 E C 1.932 178.522 176.600 -0.016 0.000 0.992 147 E CA 1.103 57.496 56.400 -0.011 0.000 0.804 147 E CB -1.091 28.592 29.700 -0.027 0.000 0.741 147 E HN 0.072 nan 8.360 nan 0.000 0.458 148 V N 0.603 120.510 119.914 -0.012 0.000 2.407 148 V HA -0.176 3.942 4.120 -0.003 0.000 0.245 148 V C 2.192 178.314 176.094 0.047 0.000 1.041 148 V CA 1.514 63.807 62.300 -0.011 0.000 1.040 148 V CB -0.777 31.050 31.823 0.006 0.000 0.671 148 V HN 0.350 nan 8.190 nan 0.000 0.455 149 A N 0.353 123.208 122.820 0.057 0.000 1.892 149 A HA -0.275 4.043 4.320 -0.003 0.000 0.218 149 A C 2.363 179.988 177.584 0.068 0.000 1.188 149 A CA 2.163 54.242 52.037 0.070 0.000 0.631 149 A CB -0.525 18.506 19.000 0.051 0.000 0.822 149 A HN 0.518 nan 8.150 nan 0.000 0.447 150 R N -0.627 119.902 120.500 0.049 0.000 2.080 150 R HA -0.125 4.214 4.340 -0.003 0.000 0.236 150 R C 2.559 178.902 176.300 0.071 0.000 1.137 150 R CA 1.417 57.546 56.100 0.047 0.000 0.943 150 R CB -0.616 29.702 30.300 0.029 0.000 0.846 150 R HN 0.515 nan 8.270 nan 0.000 0.431 151 A N 1.212 124.074 122.820 0.070 0.000 1.917 151 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 151 A C 2.228 179.969 177.584 0.262 0.000 1.182 151 A CA 1.399 53.512 52.037 0.126 0.000 0.633 151 A CB -0.647 18.353 19.000 -0.000 0.000 0.819 151 A HN 0.210 nan 8.150 nan 0.000 0.448 152 L N -0.303 121.072 121.223 0.253 0.000 2.056 152 L HA -0.196 4.143 4.340 -0.003 0.000 0.207 152 L C 2.642 179.596 176.870 0.140 0.000 1.078 152 L CA 1.422 56.419 54.840 0.262 0.000 0.749 152 L CB -0.552 41.635 42.059 0.214 0.000 0.901 152 L HN 0.549 nan 8.230 nan 0.000 0.433 153 N N -0.025 118.740 118.700 0.108 0.000 2.120 153 N HA -0.211 4.528 4.740 -0.003 0.000 0.188 153 N C 1.674 177.221 175.510 0.060 0.000 1.024 153 N CA 1.389 54.481 53.050 0.071 0.000 0.852 153 N CB 0.130 38.652 38.487 0.058 0.000 1.003 153 N HN 0.318 nan 8.380 nan 0.000 0.424 154 E N 1.081 121.326 120.200 0.075 0.000 2.031 154 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 154 E C 1.923 178.553 176.600 0.050 0.000 0.994 154 E CA 1.015 57.453 56.400 0.063 0.000 0.800 154 E CB -0.381 29.366 29.700 0.080 0.000 0.752 154 E HN 0.228 nan 8.360 nan 0.000 0.447 155 K N 1.186 121.626 120.400 0.067 0.000 2.113 155 K HA -0.157 4.161 4.320 -0.003 0.000 0.208 155 K C 2.118 178.694 176.600 -0.039 0.000 1.047 155 K CA 0.747 57.027 56.287 -0.011 0.000 0.928 155 K CB -0.438 32.001 32.500 -0.102 0.000 0.716 155 K HN 0.131 nan 8.250 nan 0.000 0.446 156 L N -0.470 120.745 121.223 -0.014 0.000 2.551 156 L HA 0.076 4.414 4.340 -0.003 0.000 0.228 156 L C -0.027 176.836 176.870 -0.012 0.000 1.153 156 L CA 1.012 55.839 54.840 -0.022 0.000 0.851 156 L CB -0.095 41.962 42.059 -0.005 0.000 0.959 156 L HN -0.064 nan 8.230 nan 0.000 0.451 157 K N 0.000 120.399 120.400 -0.001 0.000 2.780 157 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 157 K CA 0.000 56.288 56.287 0.001 0.000 0.838 157 K CB 0.000 32.507 32.500 0.011 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543