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_E 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 0.000 176.414 176.300 0.190 0.000 1.140 1 M CA 0.000 55.394 55.300 0.156 0.000 0.988 1 M CB 0.000 32.732 32.600 0.220 0.000 1.302 2 K N 2.226 122.684 120.400 0.097 0.000 2.130 2 K HA 0.898 5.218 4.320 0.000 0.000 0.268 2 K C -1.264 175.267 176.600 -0.115 0.000 0.983 2 K CA -0.170 56.132 56.287 0.024 0.000 0.893 2 K CB 1.791 34.302 32.500 0.018 0.000 1.066 2 K HN 0.668 nan 8.250 nan 0.000 0.450 3 A N 2.350 125.037 122.820 -0.222 0.000 2.498 3 A HA 0.594 4.914 4.320 0.000 0.000 0.298 3 A C -1.465 175.998 177.584 -0.202 0.000 1.075 3 A CA -0.735 51.052 52.037 -0.417 0.000 0.714 3 A CB 1.650 20.028 19.000 -1.036 0.000 1.299 3 A HN 0.436 nan 8.150 nan 0.000 0.407 4 V N 1.603 121.424 119.914 -0.154 0.000 2.483 4 V HA 0.353 4.473 4.120 0.000 0.000 0.295 4 V C -1.149 174.947 176.094 0.004 0.000 1.035 4 V CA -0.391 61.877 62.300 -0.053 0.000 0.896 4 V CB 1.481 33.295 31.823 -0.015 0.000 0.986 4 V HN 0.761 nan 8.190 nan 0.000 0.447 5 Y N 8.525 128.771 120.300 -0.091 0.000 2.593 5 Y HA 0.572 5.122 4.550 0.000 0.000 0.331 5 Y C -2.594 173.348 175.900 0.069 0.000 0.986 5 Y CA -3.564 54.526 58.100 -0.016 0.000 1.262 5 Y CB 1.356 39.833 38.460 0.027 0.000 1.098 5 Y HN 0.439 nan 8.280 nan 0.000 0.506 6 P HA 0.660 nan 4.420 nan 0.000 0.290 6 P C -0.494 176.610 177.300 -0.327 0.000 1.275 6 P CA -0.171 62.883 63.100 -0.077 0.000 0.841 6 P CB 2.582 34.235 31.700 -0.078 0.000 1.042 7 G N -0.238 108.266 108.800 -0.494 0.000 2.368 7 G HA2 0.252 4.212 3.960 0.000 0.000 0.293 7 G HA3 0.252 4.212 3.960 0.000 0.000 0.293 7 G C 0.372 174.766 174.900 -0.844 0.000 1.467 7 G CA -0.365 44.106 45.100 -1.049 0.000 0.804 7 G HN 0.210 nan 8.290 nan 0.000 0.535 8 S N -0.554 114.754 115.700 -0.653 0.000 2.383 8 S HA 0.037 4.507 4.470 0.000 0.000 0.227 8 S C 0.911 175.368 174.600 -0.238 0.000 1.026 8 S CA 1.103 59.108 58.200 -0.325 0.000 0.981 8 S CB -0.472 62.616 63.200 -0.187 0.000 0.818 8 S HN 0.992 nan 8.310 nan 0.000 0.472 9 F N 1.431 121.243 119.950 -0.230 0.000 2.829 9 F HA -0.185 4.343 4.527 0.001 0.000 0.237 9 F C 0.146 175.914 175.800 -0.054 0.000 1.017 9 F CA 0.254 58.122 58.000 -0.220 0.000 0.882 9 F CB -1.875 36.943 39.000 -0.303 0.000 0.795 9 F HN 0.138 nan 8.300 nan 0.000 0.848 10 D N 1.142 121.624 120.400 0.136 0.000 2.607 10 D HA 0.324 4.965 4.640 0.000 0.000 0.318 10 D C -2.482 173.987 176.300 0.282 0.000 1.212 10 D CA -1.713 52.420 54.000 0.222 0.000 0.861 10 D CB 1.155 42.051 40.800 0.160 0.000 1.064 10 D HN 0.069 nan 8.370 nan 0.000 0.500 11 P HA 0.350 nan 4.420 nan 0.000 0.289 11 P C 0.048 177.469 177.300 0.202 0.000 1.300 11 P CA -0.892 62.276 63.100 0.112 0.000 0.828 11 P CB 1.492 33.159 31.700 -0.056 0.000 1.235 12 I N 0.683 121.357 120.570 0.173 0.000 2.648 12 I HA 0.103 4.273 4.170 0.000 0.000 0.284 12 I C 0.497 176.756 176.117 0.237 0.000 1.153 12 I CA 0.532 62.040 61.300 0.347 0.000 1.426 12 I CB 0.627 38.692 38.000 0.108 0.000 1.381 12 I HN 0.474 nan 8.210 nan 0.000 0.571 13 T N 4.273 118.963 114.554 0.227 0.000 2.938 13 T HA 0.383 4.733 4.350 0.000 0.000 0.285 13 T C 1.084 175.731 174.700 -0.087 0.000 1.028 13 T CA -0.885 61.211 62.100 -0.007 0.000 1.005 13 T CB 1.319 70.087 68.868 -0.168 0.000 1.157 13 T HN 0.573 nan 8.240 nan 0.000 0.550 14 L N 0.425 121.578 121.223 -0.116 0.000 2.275 14 L HA 0.135 4.475 4.340 0.000 0.000 0.215 14 L C 2.882 179.267 176.870 -0.808 0.000 1.119 14 L CA 1.328 56.011 54.840 -0.262 0.000 0.790 14 L CB -0.979 41.069 42.059 -0.019 0.000 0.919 14 L HN 1.005 nan 8.230 nan 0.000 0.443 15 G N -0.655 107.608 108.800 -0.895 0.000 2.418 15 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 15 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 15 G C 1.215 175.915 174.900 -0.334 0.000 1.158 15 G CA 0.687 45.263 45.100 -0.873 0.000 0.771 15 G HN 0.455 nan 8.290 nan 0.000 0.545 16 H N -0.484 118.558 119.070 -0.048 0.000 2.353 16 H HA -0.008 4.548 4.556 0.000 0.000 0.300 16 H C 2.724 178.120 175.328 0.113 0.000 1.090 16 H CA 0.752 56.917 56.048 0.195 0.000 1.327 16 H CB 0.109 30.049 29.762 0.297 0.000 1.383 16 H HN 0.215 nan 8.280 nan 0.000 0.508 17 V N 0.891 120.851 119.914 0.077 0.000 2.407 17 V HA -0.247 3.873 4.120 0.000 0.000 0.248 17 V C 1.974 178.062 176.094 -0.011 0.000 1.055 17 V CA 2.093 64.404 62.300 0.019 0.000 1.049 17 V CB -0.360 31.448 31.823 -0.025 0.000 0.662 17 V HN 0.467 nan 8.190 nan 0.000 0.455 18 D N -0.070 120.269 120.400 -0.102 0.000 2.117 18 D HA -0.154 4.486 4.640 0.000 0.000 0.197 18 D C 1.988 178.287 176.300 -0.000 0.000 0.987 18 D CA 1.135 55.108 54.000 -0.045 0.000 0.829 18 D CB -0.043 40.702 40.800 -0.092 0.000 0.961 18 D HN 0.258 nan 8.370 nan 0.000 0.460 19 I N 0.597 121.165 120.570 -0.005 0.000 2.252 19 I HA -0.196 3.975 4.170 0.000 0.000 0.245 19 I C 2.399 178.442 176.117 -0.124 0.000 1.102 19 I CA 0.811 62.068 61.300 -0.073 0.000 1.385 19 I CB -0.884 37.036 38.000 -0.133 0.000 1.064 19 I HN 0.197 nan 8.210 nan 0.000 0.414 20 I N 0.898 121.451 120.570 -0.028 0.000 2.127 20 I HA -0.338 3.832 4.170 0.000 0.000 0.241 20 I C 2.542 178.663 176.117 0.006 0.000 1.075 20 I CA 1.598 62.904 61.300 0.009 0.000 1.334 20 I CB -0.386 37.668 38.000 0.091 0.000 1.040 20 I HN 0.152 nan 8.210 nan 0.000 0.405 21 K N 0.368 120.776 120.400 0.013 0.000 2.063 21 K HA -0.168 4.153 4.320 0.000 0.000 0.208 21 K C 2.278 178.887 176.600 0.014 0.000 1.048 21 K CA 1.484 57.781 56.287 0.017 0.000 0.928 21 K CB -0.137 32.377 32.500 0.024 0.000 0.713 21 K HN 0.226 nan 8.250 nan 0.000 0.442 22 R N -0.053 120.452 120.500 0.009 0.000 2.090 22 R HA -0.004 4.336 4.340 0.000 0.000 0.228 22 R C 2.333 178.635 176.300 0.003 0.000 1.110 22 R CA 1.056 57.160 56.100 0.006 0.000 0.973 22 R CB -0.236 30.072 30.300 0.012 0.000 0.869 22 R HN 0.171 nan 8.270 nan 0.000 0.440 23 A N 1.174 123.999 122.820 0.008 0.000 1.933 23 A HA -0.119 4.201 4.320 0.000 0.000 0.218 23 A C 2.089 179.752 177.584 0.131 0.000 1.175 23 A CA 1.090 53.182 52.037 0.091 0.000 0.628 23 A CB -0.500 18.527 19.000 0.046 0.000 0.814 23 A HN 0.196 nan 8.150 nan 0.000 0.444 24 L N -0.231 121.035 121.223 0.072 0.000 2.265 24 L HA -0.135 4.205 4.340 0.000 0.000 0.215 24 L C 2.361 179.241 176.870 0.017 0.000 1.117 24 L CA 1.171 56.048 54.840 0.062 0.000 0.782 24 L CB -0.233 41.849 42.059 0.038 0.000 0.914 24 L HN 0.296 nan 8.230 nan 0.000 0.441 25 S N -0.579 115.113 115.700 -0.014 0.000 2.555 25 S HA 0.079 4.550 4.470 0.000 0.000 0.230 25 S C 1.712 176.244 174.600 -0.115 0.000 0.978 25 S CA 0.659 58.831 58.200 -0.047 0.000 0.934 25 S CB 0.111 63.288 63.200 -0.039 0.000 0.766 25 S HN 0.358 nan 8.310 nan 0.000 0.533 26 I N -1.311 119.142 120.570 -0.194 0.000 3.565 26 I HA 0.224 4.394 4.170 0.000 0.000 0.287 26 I C -0.567 175.200 176.117 -0.585 0.000 1.193 26 I CA 0.480 61.501 61.300 -0.466 0.000 1.402 26 I CB 0.211 37.768 38.000 -0.737 0.000 1.284 26 I HN 0.133 nan 8.210 nan 0.000 0.454 27 F N 2.940 122.876 119.950 -0.022 0.000 2.411 27 F HA 0.175 4.702 4.527 0.000 0.000 0.352 27 F C 1.200 176.992 175.800 -0.012 0.000 1.123 27 F CA -1.387 56.602 58.000 -0.017 0.000 1.044 27 F CB 0.645 39.632 39.000 -0.023 0.000 1.135 27 F HN 0.026 nan 8.300 nan 0.000 0.461 28 D N 0.986 121.471 120.400 0.143 0.000 2.219 28 D HA -0.128 4.512 4.640 0.000 0.000 0.205 28 D C -0.212 176.139 176.300 0.084 0.000 0.970 28 D CA 1.021 55.069 54.000 0.080 0.000 0.851 28 D CB -0.076 40.752 40.800 0.047 0.000 0.943 28 D HN 0.572 nan 8.370 nan 0.000 0.488 29 E N -0.447 119.815 120.200 0.103 0.000 2.199 29 E HA 0.522 4.873 4.350 0.000 0.000 0.265 29 E C -1.312 175.324 176.600 0.060 0.000 0.882 29 E CA -0.946 55.493 56.400 0.065 0.000 0.759 29 E CB 2.462 32.190 29.700 0.045 0.000 1.148 29 E HN 0.008 nan 8.360 nan 0.000 0.412 30 L N 3.280 124.526 121.223 0.038 0.000 2.362 30 L HA 0.416 4.757 4.340 0.000 0.000 0.275 30 L C -1.440 175.428 176.870 -0.003 0.000 0.998 30 L CA -0.836 54.014 54.840 0.016 0.000 0.820 30 L CB 1.885 43.968 42.059 0.040 0.000 1.270 30 L HN 0.336 nan 8.230 nan 0.000 0.415 31 V N 5.704 125.608 119.914 -0.017 0.000 2.370 31 V HA 0.384 4.505 4.120 0.000 0.000 0.279 31 V C -0.205 175.864 176.094 -0.042 0.000 1.029 31 V CA -0.749 61.530 62.300 -0.035 0.000 0.870 31 V CB 1.559 33.366 31.823 -0.026 0.000 0.984 31 V HN 0.491 nan 8.190 nan 0.000 0.451 32 V N 6.741 126.603 119.914 -0.087 0.000 2.389 32 V HA 0.294 4.414 4.120 0.000 0.000 0.264 32 V C -0.131 175.844 176.094 -0.198 0.000 1.049 32 V CA -0.252 61.947 62.300 -0.168 0.000 0.932 32 V CB 1.199 32.826 31.823 -0.326 0.000 1.011 32 V HN 0.626 nan 8.190 nan 0.000 0.475 33 L N 7.258 128.401 121.223 -0.133 0.000 2.295 33 L HA 0.500 4.840 4.340 0.000 0.000 0.281 33 L C -0.129 176.723 176.870 -0.031 0.000 1.018 33 L CA 0.047 54.776 54.840 -0.185 0.000 0.841 33 L CB 1.605 43.456 42.059 -0.347 0.000 1.218 33 L HN 0.447 nan 8.230 nan 0.000 0.424 34 V N 4.488 124.379 119.914 -0.038 0.000 2.415 34 V HA 0.330 4.450 4.120 0.000 0.000 0.267 34 V C 0.388 176.437 176.094 -0.076 0.000 1.042 34 V CA 0.003 62.319 62.300 0.028 0.000 1.000 34 V CB 0.211 32.034 31.823 -0.000 0.000 1.015 34 V HN 0.846 nan 8.190 nan 0.000 0.478 35 T N 4.093 118.592 114.554 -0.093 0.000 2.863 35 T HA 0.334 4.684 4.350 0.000 0.000 0.285 35 T C -0.245 174.381 174.700 -0.123 0.000 1.009 35 T CA -0.597 61.437 62.100 -0.109 0.000 0.989 35 T CB 1.914 70.735 68.868 -0.079 0.000 1.004 35 T HN 0.762 nan 8.240 nan 0.000 0.455 36 E N 2.468 122.585 120.200 -0.138 0.000 2.351 36 E HA 0.032 4.382 4.350 0.000 0.000 0.266 36 E C -0.326 176.237 176.600 -0.061 0.000 1.031 36 E CA -0.284 56.053 56.400 -0.104 0.000 0.911 36 E CB 0.348 29.988 29.700 -0.100 0.000 0.986 36 E HN 0.342 nan 8.360 nan 0.000 0.446 37 N N 6.222 124.893 118.700 -0.049 0.000 2.485 37 N HA 0.149 4.889 4.740 0.000 0.000 0.243 37 N C -1.933 173.567 175.510 -0.016 0.000 0.987 37 N CA -2.095 50.941 53.050 -0.022 0.000 0.940 37 N CB 1.352 39.824 38.487 -0.026 0.000 1.122 37 N HN 0.357 nan 8.380 nan 0.000 0.509 38 P HA 0.009 nan 4.420 nan 0.000 0.233 38 P C 0.408 177.702 177.300 -0.009 0.000 1.167 38 P CA 0.674 63.772 63.100 -0.004 0.000 0.770 38 P CB 0.485 32.188 31.700 0.003 0.000 0.837 39 R N -0.323 120.168 120.500 -0.014 0.000 2.334 39 R HA 0.203 4.543 4.340 0.000 0.000 0.220 39 R C 0.509 176.783 176.300 -0.042 0.000 0.917 39 R CA 0.216 56.296 56.100 -0.032 0.000 1.073 39 R CB 0.196 30.465 30.300 -0.051 0.000 1.056 39 R HN 0.228 nan 8.270 nan 0.000 0.506 40 K N 1.141 121.521 120.400 -0.034 0.000 2.375 40 K HA 0.224 4.544 4.320 0.000 0.000 0.249 40 K C -0.924 175.660 176.600 -0.026 0.000 0.942 40 K CA -0.931 55.335 56.287 -0.034 0.000 0.806 40 K CB 2.152 34.630 32.500 -0.035 0.000 1.227 40 K HN -0.125 nan 8.250 nan 0.000 0.430 41 K N 0.520 120.904 120.400 -0.027 0.000 2.263 41 K HA 0.327 4.648 4.320 0.000 0.000 0.272 41 K C 0.008 176.590 176.600 -0.030 0.000 1.033 41 K CA -0.805 55.466 56.287 -0.027 0.000 0.884 41 K CB 0.443 32.925 32.500 -0.030 0.000 1.107 41 K HN 0.653 nan 8.250 nan 0.000 0.460 42 C N 2.222 121.508 119.300 -0.023 0.000 2.604 42 C HA 0.313 4.774 4.460 0.000 0.000 0.396 42 C C 1.643 176.596 174.990 -0.061 0.000 1.282 42 C CA -0.878 58.131 59.018 -0.015 0.000 2.292 42 C CB 0.144 27.893 27.740 0.014 0.000 2.633 42 C HN 1.195 nan 8.230 nan 0.000 0.620 43 M N 0.985 120.523 119.600 -0.104 0.000 2.248 43 M HA 0.303 4.783 4.480 0.000 0.000 0.265 43 M C -0.422 175.595 176.300 -0.472 0.000 1.079 43 M CA 1.188 56.290 55.300 -0.330 0.000 1.150 43 M CB 0.039 32.349 32.600 -0.483 0.000 1.366 43 M HN 0.724 nan 8.290 nan 0.000 0.433 44 F N 1.008 120.960 119.950 0.003 0.000 2.458 44 F HA 0.341 4.868 4.527 0.000 0.000 0.330 44 F C 0.922 176.722 175.800 0.000 0.000 1.082 44 F CA -1.027 56.976 58.000 0.005 0.000 0.995 44 F CB 1.146 40.154 39.000 0.012 0.000 1.170 44 F HN 0.057 nan 8.300 nan 0.000 0.478 45 T N -0.270 114.389 114.554 0.174 0.000 2.748 45 T HA 0.182 4.532 4.350 0.000 0.000 0.304 45 T C 1.328 176.082 174.700 0.091 0.000 1.041 45 T CA -0.540 61.621 62.100 0.102 0.000 1.033 45 T CB 0.512 69.431 68.868 0.085 0.000 0.995 45 T HN 0.576 nan 8.240 nan 0.000 0.536 46 L N 0.233 121.477 121.223 0.035 0.000 2.042 46 L HA -0.096 4.245 4.340 0.000 0.000 0.210 46 L C 3.121 179.994 176.870 0.005 0.000 1.076 46 L CA 1.480 56.311 54.840 -0.015 0.000 0.749 46 L CB -0.580 41.403 42.059 -0.125 0.000 0.893 46 L HN 0.697 nan 8.230 nan 0.000 0.432 47 E N 0.139 120.357 120.200 0.030 0.000 2.107 47 E HA -0.182 4.169 4.350 0.000 0.000 0.191 47 E C 2.087 178.700 176.600 0.023 0.000 0.982 47 E CA 0.915 57.331 56.400 0.028 0.000 0.809 47 E CB -0.057 29.669 29.700 0.043 0.000 0.756 47 E HN 0.548 nan 8.360 nan 0.000 0.459 48 E N 0.502 120.733 120.200 0.052 0.000 2.085 48 E HA -0.179 4.172 4.350 0.000 0.000 0.194 48 E C 2.216 178.798 176.600 -0.031 0.000 0.994 48 E CA 0.919 57.348 56.400 0.049 0.000 0.801 48 E CB -0.069 29.731 29.700 0.167 0.000 0.743 48 E HN 0.135 nan 8.360 nan 0.000 0.453 49 R N 0.751 121.244 120.500 -0.011 0.000 2.075 49 R HA -0.076 4.264 4.340 0.000 0.000 0.232 49 R C 2.421 178.670 176.300 -0.085 0.000 1.126 49 R CA 0.973 57.033 56.100 -0.065 0.000 0.963 49 R CB -0.173 30.135 30.300 0.013 0.000 0.858 49 R HN 0.017 nan 8.270 nan 0.000 0.435 50 K N 1.571 121.935 120.400 -0.060 0.000 2.032 50 K HA -0.192 4.128 4.320 0.000 0.000 0.209 50 K C 1.789 178.342 176.600 -0.079 0.000 1.048 50 K CA 1.620 57.862 56.287 -0.076 0.000 0.927 50 K CB 0.067 32.538 32.500 -0.047 0.000 0.712 50 K HN 0.057 nan 8.250 nan 0.000 0.441 51 K N 0.631 120.995 120.400 -0.059 0.000 2.057 51 K HA -0.111 4.209 4.320 0.000 0.000 0.207 51 K C 2.269 178.822 176.600 -0.077 0.000 1.049 51 K CA 1.175 57.430 56.287 -0.055 0.000 0.931 51 K CB -0.144 32.336 32.500 -0.032 0.000 0.714 51 K HN 0.170 nan 8.250 nan 0.000 0.440 52 L N 0.971 122.129 121.223 -0.108 0.000 1.989 52 L HA -0.240 4.100 4.340 0.000 0.000 0.211 52 L C 2.394 179.192 176.870 -0.120 0.000 1.071 52 L CA 1.448 56.208 54.840 -0.133 0.000 0.749 52 L CB -0.398 41.534 42.059 -0.212 0.000 0.890 52 L HN 0.205 nan 8.230 nan 0.000 0.431 53 I N -0.470 120.014 120.570 -0.143 0.000 2.208 53 I HA -0.312 3.859 4.170 0.000 0.000 0.245 53 I C 2.408 178.449 176.117 -0.127 0.000 1.097 53 I CA 1.365 62.564 61.300 -0.168 0.000 1.363 53 I CB -0.362 37.483 38.000 -0.258 0.000 1.051 53 I HN 0.319 nan 8.210 nan 0.000 0.413 54 E N 0.743 120.881 120.200 -0.104 0.000 2.077 54 E HA -0.248 4.102 4.350 0.000 0.000 0.193 54 E C 2.093 178.659 176.600 -0.058 0.000 0.989 54 E CA 1.341 57.696 56.400 -0.074 0.000 0.800 54 E CB -0.109 29.556 29.700 -0.058 0.000 0.746 54 E HN 0.539 nan 8.360 nan 0.000 0.452 55 E N 0.348 120.515 120.200 -0.056 0.000 2.051 55 E HA -0.172 4.178 4.350 0.000 0.000 0.192 55 E C 2.227 178.802 176.600 -0.041 0.000 0.991 55 E CA 1.278 57.653 56.400 -0.043 0.000 0.799 55 E CB 0.008 29.682 29.700 -0.042 0.000 0.748 55 E HN 0.061 nan 8.360 nan 0.000 0.449 56 V N 1.248 121.130 119.914 -0.053 0.000 2.358 56 V HA -0.197 3.923 4.120 0.000 0.000 0.246 56 V C 1.963 178.033 176.094 -0.039 0.000 1.047 56 V CA 1.364 63.637 62.300 -0.044 0.000 1.035 56 V CB -0.294 31.497 31.823 -0.054 0.000 0.658 56 V HN 0.269 nan 8.190 nan 0.000 0.452 57 L N 0.816 122.007 121.223 -0.052 0.000 2.629 57 L HA 0.066 4.406 4.340 0.000 0.000 0.230 57 L C 2.317 179.168 176.870 -0.031 0.000 1.151 57 L CA 0.437 55.251 54.840 -0.043 0.000 0.924 57 L CB -0.470 41.552 42.059 -0.062 0.000 1.137 57 L HN 0.434 nan 8.230 nan 0.000 0.457 58 S N -0.979 114.704 115.700 -0.028 0.000 2.383 58 S HA -0.179 4.292 4.470 0.000 0.000 0.229 58 S C 0.977 175.568 174.600 -0.015 0.000 1.030 58 S CA 1.133 59.319 58.200 -0.022 0.000 1.002 58 S CB -0.191 62.998 63.200 -0.019 0.000 0.829 58 S HN 0.447 nan 8.310 nan 0.000 0.467 59 D N 0.958 121.352 120.400 -0.011 0.000 2.738 59 D HA 0.354 4.995 4.640 0.000 0.000 0.246 59 D C -0.864 175.434 176.300 -0.003 0.000 1.270 59 D CA -0.186 53.811 54.000 -0.005 0.000 0.833 59 D CB 0.379 41.178 40.800 -0.002 0.000 1.040 59 D HN 0.250 nan 8.370 nan 0.000 0.487 60 L N 1.400 122.619 121.223 -0.006 0.000 2.296 60 L HA 0.272 4.612 4.340 0.000 0.000 0.286 60 L C -0.017 176.852 176.870 -0.002 0.000 1.023 60 L CA -0.492 54.347 54.840 -0.002 0.000 0.812 60 L CB 1.539 43.596 42.059 -0.005 0.000 1.223 60 L HN -0.147 nan 8.230 nan 0.000 0.421 61 D N 2.756 123.158 120.400 0.003 0.000 2.313 61 D HA 0.403 5.044 4.640 0.000 0.000 0.247 61 D C 0.971 177.276 176.300 0.009 0.000 1.094 61 D CA 1.042 55.045 54.000 0.005 0.000 0.925 61 D CB 1.636 42.440 40.800 0.006 0.000 1.188 61 D HN 0.813 nan 8.370 nan 0.000 0.430 62 G N 1.039 109.845 108.800 0.010 0.000 2.205 62 G HA2 -0.218 3.743 3.960 0.000 0.000 0.261 62 G HA3 -0.218 3.743 3.960 0.000 0.000 0.261 62 G C 0.230 175.139 174.900 0.015 0.000 0.980 62 G CA 0.402 45.513 45.100 0.017 0.000 0.632 62 G HN 0.593 nan 8.290 nan 0.000 0.533 63 V N 0.766 120.683 119.914 0.004 0.000 2.459 63 V HA 0.776 4.896 4.120 0.000 0.000 0.295 63 V C -0.116 175.967 176.094 -0.019 0.000 1.029 63 V CA -0.672 61.624 62.300 -0.007 0.000 0.874 63 V CB 1.497 33.313 31.823 -0.013 0.000 0.985 63 V HN 0.296 nan 8.190 nan 0.000 0.438 64 K N 4.565 124.949 120.400 -0.027 0.000 2.318 64 K HA 0.774 5.094 4.320 0.000 0.000 0.249 64 K C -1.490 175.074 176.600 -0.061 0.000 0.942 64 K CA -0.712 55.555 56.287 -0.034 0.000 0.808 64 K CB 2.500 34.988 32.500 -0.020 0.000 1.189 64 K HN 0.488 nan 8.250 nan 0.000 0.428 65 V N 1.593 121.466 119.914 -0.069 0.000 2.555 65 V HA 0.417 4.537 4.120 0.000 0.000 0.302 65 V C -0.659 175.389 176.094 -0.077 0.000 1.038 65 V CA -0.595 61.642 62.300 -0.104 0.000 0.887 65 V CB 1.706 33.457 31.823 -0.120 0.000 0.991 65 V HN 0.776 nan 8.190 nan 0.000 0.434 66 D N 1.277 121.617 120.400 -0.101 0.000 2.596 66 D HA 0.694 5.335 4.640 0.000 0.000 0.262 66 D C -1.245 174.998 176.300 -0.096 0.000 1.210 66 D CA -0.143 53.817 54.000 -0.066 0.000 0.873 66 D CB 2.635 43.414 40.800 -0.034 0.000 1.408 66 D HN 0.551 nan 8.370 nan 0.000 0.441 67 V N -0.490 119.401 119.914 -0.039 0.000 2.864 67 V HA 0.878 4.999 4.120 0.000 0.000 0.314 67 V C -1.242 174.869 176.094 0.029 0.000 1.073 67 V CA -0.481 61.788 62.300 -0.052 0.000 0.956 67 V CB 1.881 33.676 31.823 -0.047 0.000 1.023 67 V HN 0.703 nan 8.190 nan 0.000 0.435 68 H N 0.963 119.933 119.070 -0.166 0.000 2.947 68 H HA 0.588 5.144 4.556 0.000 0.000 0.354 68 H C -0.513 174.747 175.328 -0.114 0.000 1.085 68 H CA -0.322 55.685 56.048 -0.068 0.000 1.253 68 H CB 2.021 31.708 29.762 -0.125 0.000 1.757 68 H HN 0.886 nan 8.280 nan 0.000 0.523 69 H N 1.759 120.599 119.070 -0.384 0.000 2.654 69 H HA 0.311 4.868 4.556 0.000 0.000 0.264 69 H C 1.265 176.358 175.328 -0.392 0.000 0.954 69 H CA 0.603 56.479 56.048 -0.286 0.000 1.199 69 H CB 1.034 30.709 29.762 -0.145 0.000 1.446 69 H HN 0.655 nan 8.280 nan 0.000 0.516 70 G N -0.119 108.278 108.800 -0.672 0.000 2.782 70 G HA2 0.303 4.263 3.960 0.000 0.000 0.201 70 G HA3 0.303 4.263 3.960 0.000 0.000 0.201 70 G C -0.852 173.947 174.900 -0.167 0.000 1.374 70 G CA -0.737 44.155 45.100 -0.346 0.000 1.039 70 G HN 0.106 nan 8.290 nan 0.000 0.576 71 L N 0.608 121.876 121.223 0.075 0.000 2.534 71 L HA 0.137 4.477 4.340 0.000 0.000 0.271 71 L C 1.643 178.720 176.870 0.344 0.000 1.178 71 L CA -0.150 54.786 54.840 0.159 0.000 0.907 71 L CB 0.924 43.054 42.059 0.118 0.000 1.164 71 L HN 0.441 nan 8.230 nan 0.000 0.482 72 L N 5.855 127.222 121.223 0.239 0.000 2.042 72 L HA -0.158 4.182 4.340 0.000 0.000 0.210 72 L C 2.084 179.044 176.870 0.150 0.000 1.076 72 L CA 2.344 57.319 54.840 0.225 0.000 0.749 72 L CB -0.493 41.635 42.059 0.115 0.000 0.893 72 L HN 0.685 nan 8.230 nan 0.000 0.432 73 V N -3.624 116.362 119.914 0.121 0.000 2.594 73 V HA -0.194 3.926 4.120 0.000 0.000 0.253 73 V C 2.104 178.161 176.094 -0.062 0.000 1.069 73 V CA 1.811 64.154 62.300 0.073 0.000 1.082 73 V CB -1.152 30.734 31.823 0.105 0.000 0.680 73 V HN 0.367 nan 8.190 nan 0.000 0.469 74 D N -0.378 120.031 120.400 0.015 0.000 2.144 74 D HA -0.155 4.485 4.640 0.000 0.000 0.199 74 D C 1.851 178.105 176.300 -0.076 0.000 0.984 74 D CA 1.824 55.811 54.000 -0.023 0.000 0.834 74 D CB -0.339 40.521 40.800 0.100 0.000 0.955 74 D HN 0.672 nan 8.370 nan 0.000 0.465 75 Y N 0.871 121.001 120.300 -0.283 0.000 2.145 75 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 75 Y C 1.992 177.831 175.900 -0.101 0.000 1.145 75 Y CA 1.189 59.067 58.100 -0.370 0.000 1.148 75 Y CB -0.211 37.812 38.460 -0.728 0.000 0.981 75 Y HN -0.124 nan 8.280 nan 0.000 0.507 76 L N 0.684 121.949 121.223 0.071 0.000 2.046 76 L HA -0.197 4.143 4.340 0.000 0.000 0.208 76 L C 2.301 179.116 176.870 -0.091 0.000 1.077 76 L CA 1.744 56.627 54.840 0.072 0.000 0.747 76 L CB -0.863 41.334 42.059 0.230 0.000 0.896 76 L HN 0.124 nan 8.230 nan 0.000 0.432 77 K N -0.404 119.805 120.400 -0.319 0.000 2.025 77 K HA -0.225 4.095 4.320 0.000 0.000 0.207 77 K C 2.148 178.609 176.600 -0.232 0.000 1.049 77 K CA 1.398 57.442 56.287 -0.405 0.000 0.933 77 K CB -0.159 32.043 32.500 -0.497 0.000 0.714 77 K HN 0.156 nan 8.250 nan 0.000 0.438 78 K N 0.520 120.772 120.400 -0.247 0.000 2.103 78 K HA -0.198 4.123 4.320 0.000 0.000 0.207 78 K C 1.223 177.594 176.600 -0.382 0.000 1.048 78 K CA 1.711 57.815 56.287 -0.306 0.000 0.930 78 K CB -0.047 32.229 32.500 -0.372 0.000 0.716 78 K HN 0.263 nan 8.250 nan 0.000 0.444 79 H N -1.740 117.148 119.070 -0.304 0.000 2.529 79 H HA 0.237 4.793 4.556 0.000 0.000 0.277 79 H C 0.550 175.802 175.328 -0.126 0.000 1.004 79 H CA 0.515 56.412 56.048 -0.252 0.000 1.167 79 H CB 1.119 30.649 29.762 -0.386 0.000 1.445 79 H HN 0.494 nan 8.280 nan 0.000 0.554 80 G N 1.123 109.920 108.800 -0.005 0.000 2.198 80 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 80 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 80 G C -0.001 174.947 174.900 0.079 0.000 1.025 80 G CA 0.250 45.372 45.100 0.036 0.000 0.769 80 G HN 0.360 nan 8.290 nan 0.000 0.507 81 I N -0.234 120.399 120.570 0.104 0.000 2.359 81 I HA 0.386 4.556 4.170 0.000 0.000 0.294 81 I C 1.141 177.354 176.117 0.159 0.000 0.987 81 I CA -0.625 60.732 61.300 0.096 0.000 1.225 81 I CB 1.541 39.584 38.000 0.072 0.000 1.366 81 I HN 0.250 nan 8.210 nan 0.000 0.466 82 K N 4.565 125.000 120.400 0.058 0.000 2.469 82 K HA 0.404 4.724 4.320 0.000 0.000 0.204 82 K C -0.772 175.761 176.600 -0.112 0.000 1.047 82 K CA -0.196 56.069 56.287 -0.037 0.000 1.072 82 K CB 0.622 33.071 32.500 -0.085 0.000 0.863 82 K HN 0.300 nan 8.250 nan 0.000 0.530 83 V N 2.001 121.846 119.914 -0.114 0.000 2.588 83 V HA 0.382 4.502 4.120 0.000 0.000 0.304 83 V C -1.267 174.686 176.094 -0.236 0.000 1.042 83 V CA -0.973 61.203 62.300 -0.206 0.000 0.877 83 V CB 1.889 33.514 31.823 -0.330 0.000 0.996 83 V HN 0.129 nan 8.190 nan 0.000 0.425 84 L N 5.124 126.215 121.223 -0.220 0.000 2.341 84 L HA 0.729 5.069 4.340 0.000 0.000 0.278 84 L C -0.401 176.307 176.870 -0.269 0.000 1.005 84 L CA -0.153 54.569 54.840 -0.196 0.000 0.818 84 L CB 2.036 44.011 42.059 -0.140 0.000 1.259 84 L HN 0.473 nan 8.230 nan 0.000 0.418 85 V N 5.237 125.015 119.914 -0.227 0.000 2.513 85 V HA 0.719 4.839 4.120 0.000 0.000 0.299 85 V C -0.130 175.872 176.094 -0.154 0.000 1.035 85 V CA -0.796 61.360 62.300 -0.239 0.000 0.889 85 V CB 1.772 33.452 31.823 -0.239 0.000 0.988 85 V HN 0.666 nan 8.190 nan 0.000 0.440 86 R N 2.002 122.349 120.500 -0.254 0.000 2.808 86 R HA 0.661 5.001 4.340 0.000 0.000 0.272 86 R C -0.208 176.145 176.300 0.087 0.000 0.995 86 R CA -0.651 55.425 56.100 -0.041 0.000 0.917 86 R CB 2.302 32.531 30.300 -0.119 0.000 1.217 86 R HN 0.861 nan 8.270 nan 0.000 0.471 87 G N 0.979 109.916 108.800 0.228 0.000 2.371 87 G HA2 0.603 4.563 3.960 0.000 0.000 0.326 87 G HA3 0.603 4.563 3.960 0.000 0.000 0.326 87 G C -0.755 174.299 174.900 0.256 0.000 1.127 87 G CA -0.592 44.636 45.100 0.213 0.000 0.885 87 G HN 0.251 nan 8.290 nan 0.000 0.477 88 L N 1.971 123.306 121.223 0.186 0.000 2.305 88 L HA 0.523 4.864 4.340 0.000 0.000 0.284 88 L C 0.355 177.235 176.870 0.015 0.000 1.013 88 L CA -0.666 54.228 54.840 0.090 0.000 0.819 88 L CB 1.679 43.751 42.059 0.021 0.000 1.227 88 L HN 0.478 nan 8.230 nan 0.000 0.417 89 R N 1.431 121.917 120.500 -0.023 0.000 2.828 89 R HA 0.565 4.905 4.340 0.000 0.000 0.264 89 R C 0.899 177.073 176.300 -0.210 0.000 1.022 89 R CA -0.464 55.564 56.100 -0.121 0.000 1.021 89 R CB 1.435 31.674 30.300 -0.102 0.000 1.163 89 R HN 0.701 nan 8.270 nan 0.000 0.494 90 A N 0.896 123.468 122.820 -0.413 0.000 1.986 90 A HA -0.146 4.174 4.320 0.000 0.000 0.220 90 A C 1.651 179.079 177.584 -0.259 0.000 1.171 90 A CA 2.123 53.893 52.037 -0.444 0.000 0.640 90 A CB -0.579 17.846 19.000 -0.957 0.000 0.811 90 A HN 0.503 nan 8.150 nan 0.000 0.451 91 V N -3.416 116.357 119.914 -0.236 0.000 3.596 91 V HA 0.175 4.295 4.120 0.000 0.000 0.289 91 V C 0.624 176.702 176.094 -0.027 0.000 1.336 91 V CA 0.357 62.606 62.300 -0.085 0.000 1.137 91 V CB -1.166 30.627 31.823 -0.050 0.000 0.966 91 V HN 0.222 nan 8.190 nan 0.000 0.428 92 T N 2.568 117.108 114.554 -0.023 0.000 2.888 92 T HA 0.090 4.440 4.350 0.000 0.000 0.301 92 T C -0.029 174.724 174.700 0.088 0.000 1.001 92 T CA 0.512 62.643 62.100 0.052 0.000 1.147 92 T CB 0.619 69.518 68.868 0.052 0.000 0.931 92 T HN 0.559 nan 8.240 nan 0.000 0.541 93 D N 2.231 122.718 120.400 0.144 0.000 2.383 93 D HA 0.004 4.644 4.640 0.000 0.000 0.245 93 D C 0.670 177.108 176.300 0.231 0.000 1.263 93 D CA -0.299 53.805 54.000 0.174 0.000 0.936 93 D CB 0.091 40.984 40.800 0.156 0.000 1.053 93 D HN 0.563 nan 8.370 nan 0.000 0.507 94 Y N 4.025 124.339 120.300 0.023 0.000 2.181 94 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 94 Y C 1.452 177.332 175.900 -0.033 0.000 1.146 94 Y CA 1.712 59.784 58.100 -0.047 0.000 1.164 94 Y CB 0.118 38.535 38.460 -0.072 0.000 0.982 94 Y HN 0.374 nan 8.280 nan 0.000 0.515 95 E N -1.000 119.153 120.200 -0.078 0.000 2.106 95 E HA -0.199 4.151 4.350 0.000 0.000 0.192 95 E C 1.913 178.483 176.600 -0.050 0.000 0.984 95 E CA 1.438 57.739 56.400 -0.165 0.000 0.806 95 E CB -0.749 28.925 29.700 -0.044 0.000 0.750 95 E HN 0.675 nan 8.360 nan 0.000 0.458 96 Y N 1.776 122.037 120.300 -0.065 0.000 2.200 96 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 96 Y C 1.807 177.703 175.900 -0.006 0.000 1.137 96 Y CA 1.405 59.489 58.100 -0.027 0.000 1.163 96 Y CB 0.056 38.515 38.460 -0.002 0.000 0.988 96 Y HN -0.089 nan 8.280 nan 0.000 0.518 97 E N 0.182 120.230 120.200 -0.253 0.000 2.077 97 E HA -0.165 4.185 4.350 0.000 0.000 0.193 97 E C 2.191 178.724 176.600 -0.112 0.000 0.989 97 E CA 1.120 57.392 56.400 -0.212 0.000 0.800 97 E CB -0.498 29.180 29.700 -0.038 0.000 0.746 97 E HN 0.430 nan 8.360 nan 0.000 0.452 98 L N 1.349 122.446 121.223 -0.209 0.000 2.017 98 L HA -0.203 4.137 4.340 0.000 0.000 0.208 98 L C 2.691 179.493 176.870 -0.113 0.000 1.073 98 L CA 1.712 56.433 54.840 -0.199 0.000 0.745 98 L CB -0.868 40.964 42.059 -0.379 0.000 0.894 98 L HN 0.178 nan 8.230 nan 0.000 0.432 99 Q N -1.038 118.693 119.800 -0.115 0.000 2.077 99 Q HA -0.288 4.053 4.340 0.000 0.000 0.206 99 Q C 2.346 178.313 176.000 -0.054 0.000 0.989 99 Q CA 2.294 58.060 55.803 -0.062 0.000 0.853 99 Q CB -0.207 28.521 28.738 -0.017 0.000 0.907 99 Q HN 0.486 nan 8.270 nan 0.000 0.418 100 M N -0.579 118.959 119.600 -0.104 0.000 2.200 100 M HA -0.077 4.404 4.480 0.000 0.000 0.265 100 M C 2.073 178.348 176.300 -0.042 0.000 1.066 100 M CA 1.382 56.625 55.300 -0.096 0.000 1.127 100 M CB -0.072 32.385 32.600 -0.238 0.000 1.379 100 M HN 0.380 nan 8.290 nan 0.000 0.420 101 A N 0.585 123.400 122.820 -0.008 0.000 1.883 101 A HA -0.172 4.148 4.320 0.000 0.000 0.217 101 A C 1.979 179.572 177.584 0.015 0.000 1.186 101 A CA 1.529 53.587 52.037 0.034 0.000 0.624 101 A CB -1.011 18.079 19.000 0.150 0.000 0.822 101 A HN 0.557 nan 8.150 nan 0.000 0.444 102 L N -1.040 120.186 121.223 0.005 0.000 2.056 102 L HA -0.150 4.191 4.340 0.000 0.000 0.207 102 L C 3.100 179.973 176.870 0.005 0.000 1.078 102 L CA 0.948 55.789 54.840 0.001 0.000 0.749 102 L CB -0.501 41.551 42.059 -0.012 0.000 0.901 102 L HN 0.449 nan 8.230 nan 0.000 0.433 103 A N 0.159 122.981 122.820 0.003 0.000 1.898 103 A HA -0.197 4.123 4.320 0.000 0.000 0.216 103 A C 2.034 179.636 177.584 0.030 0.000 1.181 103 A CA 1.723 53.769 52.037 0.015 0.000 0.620 103 A CB -0.533 18.475 19.000 0.014 0.000 0.819 103 A HN 0.404 nan 8.150 nan 0.000 0.442 104 N N -0.159 118.558 118.700 0.028 0.000 2.166 104 N HA -0.162 4.578 4.740 0.000 0.000 0.186 104 N C 1.637 177.185 175.510 0.064 0.000 1.019 104 N CA 1.710 54.793 53.050 0.054 0.000 0.856 104 N CB -0.302 38.208 38.487 0.039 0.000 0.993 104 N HN 0.672 nan 8.380 nan 0.000 0.426 105 K N 1.277 121.690 120.400 0.022 0.000 2.217 105 K HA -0.105 4.215 4.320 0.000 0.000 0.202 105 K C 1.877 178.491 176.600 0.023 0.000 1.051 105 K CA 0.949 57.236 56.287 -0.001 0.000 0.952 105 K CB 0.101 32.589 32.500 -0.020 0.000 0.736 105 K HN 0.017 nan 8.250 nan 0.000 0.453 106 K N 0.824 121.243 120.400 0.032 0.000 2.057 106 K HA -0.108 4.213 4.320 0.000 0.000 0.206 106 K C 1.603 178.239 176.600 0.060 0.000 1.050 106 K CA 1.643 57.952 56.287 0.036 0.000 0.935 106 K CB -0.350 32.166 32.500 0.027 0.000 0.715 106 K HN 0.189 nan 8.250 nan 0.000 0.439 107 L N -0.969 120.302 121.223 0.079 0.000 2.313 107 L HA 0.045 4.385 4.340 0.000 0.000 0.214 107 L C 0.382 177.355 176.870 0.171 0.000 1.119 107 L CA 0.252 55.150 54.840 0.098 0.000 0.809 107 L CB -0.033 42.079 42.059 0.088 0.000 0.933 107 L HN 0.246 nan 8.230 nan 0.000 0.449 108 Y N -0.378 119.927 120.300 0.007 0.000 2.422 108 Y HA 0.159 4.709 4.550 0.000 0.000 0.344 108 Y C 1.035 176.936 175.900 0.002 0.000 1.097 108 Y CA -1.564 56.539 58.100 0.005 0.000 1.307 108 Y CB 0.397 38.860 38.460 0.005 0.000 1.102 108 Y HN 0.033 nan 8.280 nan 0.000 0.520 109 S N 0.716 116.474 115.700 0.097 0.000 2.423 109 S HA -0.118 4.352 4.470 0.000 0.000 0.231 109 S C 0.992 175.514 174.600 -0.131 0.000 1.014 109 S CA 1.476 59.665 58.200 -0.018 0.000 0.965 109 S CB 0.144 63.359 63.200 0.026 0.000 0.785 109 S HN 0.557 nan 8.310 nan 0.000 0.495 110 D N 1.031 121.292 120.400 -0.231 0.000 2.348 110 D HA 0.163 4.803 4.640 0.000 0.000 0.216 110 D C 0.374 176.391 176.300 -0.471 0.000 0.970 110 D CA 0.108 53.928 54.000 -0.301 0.000 0.889 110 D CB -0.374 40.289 40.800 -0.228 0.000 0.912 110 D HN 0.356 nan 8.370 nan 0.000 0.524 111 L N 1.272 122.085 121.223 -0.683 0.000 2.426 111 L HA 0.159 4.499 4.340 0.000 0.000 0.271 111 L C -0.056 176.663 176.870 -0.250 0.000 1.169 111 L CA 0.255 54.763 54.840 -0.554 0.000 0.836 111 L CB 0.666 42.431 42.059 -0.490 0.000 1.112 111 L HN -0.239 nan 8.230 nan 0.000 0.465 112 E N 2.958 123.050 120.200 -0.179 0.000 2.199 112 E HA 0.355 4.705 4.350 0.000 0.000 0.265 112 E C -0.979 175.548 176.600 -0.122 0.000 0.882 112 E CA -0.447 55.890 56.400 -0.105 0.000 0.759 112 E CB 1.747 31.414 29.700 -0.055 0.000 1.148 112 E HN 0.582 nan 8.360 nan 0.000 0.412 113 T N 1.787 116.269 114.554 -0.120 0.000 2.767 113 T HA 0.400 4.750 4.350 0.000 0.000 0.288 113 T C -0.061 174.487 174.700 -0.254 0.000 0.963 113 T CA -0.402 61.556 62.100 -0.236 0.000 1.019 113 T CB 0.928 69.635 68.868 -0.268 0.000 0.923 113 T HN 0.056 nan 8.240 nan 0.000 0.468 114 V N 4.535 124.251 119.914 -0.330 0.000 2.495 114 V HA 0.534 4.654 4.120 0.000 0.000 0.298 114 V C -0.914 174.991 176.094 -0.316 0.000 1.031 114 V CA -0.857 61.353 62.300 -0.150 0.000 0.871 114 V CB 1.281 33.123 31.823 0.031 0.000 0.988 114 V HN 0.781 nan 8.190 nan 0.000 0.432 115 F N 4.862 124.840 119.950 0.047 0.000 2.444 115 F HA 0.616 5.143 4.527 0.001 0.000 0.342 115 F C 0.149 175.967 175.800 0.030 0.000 1.121 115 F CA -0.532 57.489 58.000 0.036 0.000 0.997 115 F CB 1.409 40.434 39.000 0.042 0.000 1.130 115 F HN 0.169 nan 8.300 nan 0.000 0.454 116 L N 4.331 125.655 121.223 0.168 0.000 2.360 116 L HA 0.493 4.833 4.340 0.000 0.000 0.271 116 L C -0.374 176.564 176.870 0.113 0.000 1.057 116 L CA -1.100 53.804 54.840 0.106 0.000 0.803 116 L CB 1.219 43.303 42.059 0.041 0.000 1.207 116 L HN 0.354 nan 8.230 nan 0.000 0.445 117 I N 1.818 122.434 120.570 0.076 0.000 2.342 117 I HA 0.253 4.423 4.170 0.000 0.000 0.291 117 I C 0.729 176.884 176.117 0.064 0.000 1.010 117 I CA -0.378 60.955 61.300 0.055 0.000 1.308 117 I CB 1.133 39.150 38.000 0.028 0.000 1.400 117 I HN 0.616 nan 8.210 nan 0.000 0.488 118 A N 5.514 128.374 122.820 0.067 0.000 2.511 118 A HA 0.290 4.611 4.320 0.000 0.000 0.242 118 A C 0.883 178.533 177.584 0.110 0.000 1.069 118 A CA -0.175 51.926 52.037 0.108 0.000 0.763 118 A CB -0.074 18.985 19.000 0.098 0.000 1.001 118 A HN 0.874 nan 8.150 nan 0.000 0.498 119 S N 1.837 117.647 115.700 0.183 0.000 2.576 119 S HA 0.094 4.564 4.470 0.000 0.000 0.272 119 S C 0.677 175.328 174.600 0.086 0.000 1.352 119 S CA 0.429 58.705 58.200 0.126 0.000 1.021 119 S CB 0.396 63.679 63.200 0.138 0.000 0.887 119 S HN 0.673 nan 8.310 nan 0.000 0.542 120 E N 1.466 121.697 120.200 0.051 0.000 2.147 120 E HA -0.231 4.119 4.350 0.000 0.000 0.199 120 E C 1.945 178.607 176.600 0.104 0.000 1.005 120 E CA 1.970 58.428 56.400 0.098 0.000 0.810 120 E CB -0.302 29.449 29.700 0.085 0.000 0.736 120 E HN 0.909 nan 8.360 nan 0.000 0.460 121 K N -0.121 120.227 120.400 -0.087 0.000 2.283 121 K HA -0.082 4.239 4.320 0.000 0.000 0.202 121 K C 0.749 177.214 176.600 -0.226 0.000 1.048 121 K CA 1.104 57.248 56.287 -0.239 0.000 0.948 121 K CB -0.015 32.182 32.500 -0.505 0.000 0.742 121 K HN 0.089 nan 8.250 nan 0.000 0.458 122 F N 0.505 120.526 119.950 0.118 0.000 2.678 122 F HA 0.300 4.827 4.527 0.000 0.000 0.305 122 F C 1.888 177.692 175.800 0.007 0.000 1.090 122 F CA -0.483 57.557 58.000 0.068 0.000 1.272 122 F CB 0.487 39.514 39.000 0.045 0.000 1.060 122 F HN -0.005 nan 8.300 nan 0.000 0.576 123 S N -0.700 115.076 115.700 0.128 0.000 2.522 123 S HA 0.016 4.486 4.470 0.000 0.000 0.227 123 S C 1.019 175.336 174.600 -0.471 0.000 0.986 123 S CA 0.880 58.960 58.200 -0.200 0.000 0.929 123 S CB -0.301 62.675 63.200 -0.373 0.000 0.769 123 S HN 0.291 nan 8.310 nan 0.000 0.529 124 F N 0.959 120.913 119.950 0.005 0.000 2.775 124 F HA 0.450 4.977 4.527 0.000 0.000 0.313 124 F C 0.190 175.921 175.800 -0.115 0.000 1.121 124 F CA -0.919 57.057 58.000 -0.040 0.000 1.206 124 F CB 0.179 39.158 39.000 -0.034 0.000 1.052 124 F HN 0.089 nan 8.300 nan 0.000 0.524 125 I N -1.388 119.179 120.570 -0.006 0.000 2.822 125 I HA 0.917 5.087 4.170 0.000 0.000 0.312 125 I C -0.025 176.008 176.117 -0.139 0.000 1.011 125 I CA -0.687 60.498 61.300 -0.192 0.000 1.105 125 I CB 2.142 39.957 38.000 -0.308 0.000 1.291 125 I HN -0.054 nan 8.210 nan 0.000 0.474 126 S N 1.492 117.087 115.700 -0.175 0.000 2.587 126 S HA 0.352 4.823 4.470 0.000 0.000 0.269 126 S C 0.123 174.683 174.600 -0.067 0.000 1.154 126 S CA -0.393 57.752 58.200 -0.093 0.000 0.824 126 S CB 1.226 64.398 63.200 -0.047 0.000 1.118 126 S HN 0.652 nan 8.310 nan 0.000 0.462 127 S N 1.298 117.007 115.700 0.015 0.000 2.383 127 S HA -0.086 4.384 4.470 0.000 0.000 0.229 127 S C 1.912 176.547 174.600 0.059 0.000 1.030 127 S CA 1.721 59.968 58.200 0.078 0.000 1.002 127 S CB -0.602 62.687 63.200 0.148 0.000 0.829 127 S HN 0.686 nan 8.310 nan 0.000 0.467 128 S N 1.436 117.153 115.700 0.027 0.000 2.356 128 S HA -0.066 4.404 4.470 0.000 0.000 0.223 128 S C 1.820 176.429 174.600 0.015 0.000 1.032 128 S CA 1.070 59.281 58.200 0.019 0.000 1.005 128 S CB -0.461 62.740 63.200 0.002 0.000 0.867 128 S HN 0.388 nan 8.310 nan 0.000 0.449 129 L N 1.823 123.026 121.223 -0.033 0.000 2.012 129 L HA -0.071 4.269 4.340 0.000 0.000 0.210 129 L C 2.203 179.071 176.870 -0.003 0.000 1.073 129 L CA 1.674 56.471 54.840 -0.072 0.000 0.748 129 L CB -0.855 41.060 42.059 -0.241 0.000 0.891 129 L HN 0.132 nan 8.230 nan 0.000 0.431 130 V N -0.134 119.788 119.914 0.012 0.000 2.287 130 V HA -0.353 3.767 4.120 0.000 0.000 0.248 130 V C 2.660 178.872 176.094 0.197 0.000 1.053 130 V CA 2.292 64.704 62.300 0.188 0.000 1.027 130 V CB -0.650 31.288 31.823 0.192 0.000 0.646 130 V HN 0.488 nan 8.190 nan 0.000 0.447 131 K N -0.397 120.084 120.400 0.135 0.000 2.026 131 K HA -0.236 4.084 4.320 0.000 0.000 0.208 131 K C 2.247 178.896 176.600 0.081 0.000 1.048 131 K CA 1.782 58.133 56.287 0.107 0.000 0.929 131 K CB -0.206 32.338 32.500 0.073 0.000 0.713 131 K HN 0.596 nan 8.250 nan 0.000 0.439 132 E N 0.824 121.080 120.200 0.094 0.000 2.051 132 E HA -0.185 4.165 4.350 0.000 0.000 0.192 132 E C 1.906 178.641 176.600 0.225 0.000 0.991 132 E CA 1.275 57.751 56.400 0.128 0.000 0.799 132 E CB 0.134 29.924 29.700 0.150 0.000 0.748 132 E HN 0.013 nan 8.360 nan 0.000 0.449 133 V N 1.177 121.240 119.914 0.248 0.000 2.358 133 V HA -0.228 3.892 4.120 0.000 0.000 0.246 133 V C 2.482 178.718 176.094 0.237 0.000 1.047 133 V CA 1.735 64.217 62.300 0.303 0.000 1.035 133 V CB -0.729 31.341 31.823 0.412 0.000 0.658 133 V HN 0.477 nan 8.190 nan 0.000 0.452 134 A N 0.070 123.005 122.820 0.191 0.000 1.902 134 A HA -0.222 4.098 4.320 0.000 0.000 0.217 134 A C 2.178 179.800 177.584 0.062 0.000 1.181 134 A CA 2.135 54.249 52.037 0.130 0.000 0.623 134 A CB -0.637 18.445 19.000 0.136 0.000 0.818 134 A HN 0.498 nan 8.150 nan 0.000 0.443 135 L N -1.785 119.435 121.223 -0.005 0.000 2.079 135 L HA -0.157 4.183 4.340 0.000 0.000 0.210 135 L C 1.758 178.481 176.870 -0.244 0.000 1.081 135 L CA 1.889 56.628 54.840 -0.168 0.000 0.752 135 L CB -0.575 41.291 42.059 -0.322 0.000 0.896 135 L HN 0.435 nan 8.230 nan 0.000 0.433 136 Y N 0.348 120.676 120.300 0.047 0.000 2.470 136 Y HA 0.397 4.947 4.550 0.000 0.000 0.284 136 Y C 1.776 177.699 175.900 0.039 0.000 1.188 136 Y CA 0.033 58.157 58.100 0.040 0.000 1.269 136 Y CB -0.277 38.209 38.460 0.043 0.000 1.094 136 Y HN 0.295 nan 8.280 nan 0.000 0.518 137 G N -0.118 108.763 108.800 0.135 0.000 2.143 137 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 137 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 137 G C 0.719 175.675 174.900 0.094 0.000 0.991 137 G CA 0.013 45.171 45.100 0.096 0.000 0.689 137 G HN 0.735 nan 8.290 nan 0.000 0.522 138 G N -0.786 108.087 108.800 0.123 0.000 2.537 138 G HA2 0.453 4.413 3.960 0.000 0.000 0.273 138 G HA3 0.453 4.413 3.960 0.000 0.000 0.273 138 G C -0.327 174.600 174.900 0.045 0.000 1.189 138 G CA 0.197 45.350 45.100 0.088 0.000 0.881 138 G HN 0.238 nan 8.290 nan 0.000 0.535 139 D N 0.348 120.733 120.400 -0.026 0.000 2.338 139 D HA 0.088 4.728 4.640 0.000 0.000 0.255 139 D C 1.268 177.440 176.300 -0.213 0.000 1.237 139 D CA -0.361 53.583 54.000 -0.094 0.000 0.883 139 D CB 1.371 42.095 40.800 -0.126 0.000 1.087 139 D HN 0.160 nan 8.370 nan 0.000 0.485 140 V N 1.573 121.415 119.914 -0.119 0.000 3.342 140 V HA 0.114 4.234 4.120 0.000 0.000 0.322 140 V C 1.611 177.624 176.094 -0.136 0.000 1.370 140 V CA -0.136 62.094 62.300 -0.116 0.000 1.170 140 V CB -0.145 31.828 31.823 0.250 0.000 1.101 140 V HN 0.376 nan 8.190 nan 0.000 0.442 141 T N 0.643 115.089 114.554 -0.180 0.000 2.803 141 T HA -0.190 4.160 4.350 0.000 0.000 0.269 141 T C 1.572 176.209 174.700 -0.105 0.000 1.052 141 T CA 2.295 64.333 62.100 -0.103 0.000 1.136 141 T CB -0.166 68.642 68.868 -0.100 0.000 0.864 141 T HN 0.718 nan 8.240 nan 0.000 0.467 142 E N -1.083 118.953 120.200 -0.274 0.000 2.481 142 E HA -0.050 4.300 4.350 0.000 0.000 0.195 142 E C 0.925 177.561 176.600 0.060 0.000 1.047 142 E CA 0.379 56.667 56.400 -0.187 0.000 0.867 142 E CB 0.200 29.695 29.700 -0.341 0.000 0.858 142 E HN 0.601 nan 8.360 nan 0.000 0.513 143 W N 0.207 121.577 121.300 0.117 0.000 2.940 143 W HA 0.170 4.830 4.660 0.001 0.000 0.297 143 W C 0.573 177.144 176.519 0.087 0.000 1.149 143 W CA -0.003 57.425 57.345 0.138 0.000 1.564 143 W CB 0.165 29.692 29.460 0.112 0.000 1.010 143 W HN -0.180 nan 8.180 nan 0.000 0.578 144 V N -1.892 118.181 119.914 0.266 0.000 3.040 144 V HA 0.692 4.812 4.120 0.000 0.000 0.312 144 V C -2.750 173.402 176.094 0.097 0.000 1.115 144 V CA -3.220 59.175 62.300 0.158 0.000 0.998 144 V CB 1.664 33.577 31.823 0.149 0.000 1.042 144 V HN -0.389 nan 8.190 nan 0.000 0.433 145 P HA 0.292 nan 4.420 nan 0.000 0.269 145 P C -2.136 175.181 177.300 0.028 0.000 1.215 145 P CA -1.387 61.735 63.100 0.037 0.000 0.780 145 P CB 0.148 31.857 31.700 0.014 0.000 0.898 146 P HA -0.185 nan 4.420 nan 0.000 0.218 146 P C 0.928 178.233 177.300 0.009 0.000 1.148 146 P CA 1.626 64.736 63.100 0.015 0.000 0.822 146 P CB 0.112 31.818 31.700 0.011 0.000 0.784 147 E N -0.129 120.070 120.200 -0.001 0.000 2.118 147 E HA -0.121 4.229 4.350 0.000 0.000 0.195 147 E C 2.113 178.698 176.600 -0.024 0.000 0.992 147 E CA 1.163 57.554 56.400 -0.015 0.000 0.804 147 E CB -0.937 28.746 29.700 -0.029 0.000 0.741 147 E HN 0.105 nan 8.360 nan 0.000 0.458 148 V N 0.685 120.587 119.914 -0.021 0.000 2.407 148 V HA -0.157 3.963 4.120 0.000 0.000 0.245 148 V C 2.204 178.314 176.094 0.027 0.000 1.041 148 V CA 1.431 63.712 62.300 -0.031 0.000 1.040 148 V CB -0.749 31.065 31.823 -0.016 0.000 0.671 148 V HN 0.346 nan 8.190 nan 0.000 0.455 149 A N 0.500 123.347 122.820 0.046 0.000 1.892 149 A HA -0.324 3.996 4.320 0.000 0.000 0.218 149 A C 2.378 179.997 177.584 0.059 0.000 1.188 149 A CA 2.519 54.593 52.037 0.061 0.000 0.631 149 A CB -0.628 18.397 19.000 0.042 0.000 0.822 149 A HN 0.494 nan 8.150 nan 0.000 0.447 150 R N -0.544 119.980 120.500 0.039 0.000 2.080 150 R HA -0.131 4.209 4.340 0.000 0.000 0.236 150 R C 2.364 178.702 176.300 0.063 0.000 1.137 150 R CA 1.727 57.851 56.100 0.040 0.000 0.943 150 R CB -0.507 29.808 30.300 0.024 0.000 0.846 150 R HN 0.448 nan 8.270 nan 0.000 0.431 151 A N 0.799 123.652 122.820 0.056 0.000 1.908 151 A HA -0.164 4.156 4.320 0.000 0.000 0.218 151 A C 2.217 179.949 177.584 0.247 0.000 1.181 151 A CA 1.445 53.543 52.037 0.101 0.000 0.627 151 A CB -0.606 18.366 19.000 -0.046 0.000 0.818 151 A HN 0.379 nan 8.150 nan 0.000 0.445 152 L N -0.237 121.131 121.223 0.242 0.000 2.046 152 L HA -0.205 4.135 4.340 0.000 0.000 0.208 152 L C 2.642 179.603 176.870 0.151 0.000 1.077 152 L CA 1.548 56.556 54.840 0.281 0.000 0.747 152 L CB -0.564 41.633 42.059 0.231 0.000 0.896 152 L HN 0.598 nan 8.230 nan 0.000 0.432 153 N N 0.228 118.993 118.700 0.108 0.000 2.069 153 N HA -0.235 4.506 4.740 0.000 0.000 0.191 153 N C 1.683 177.230 175.510 0.061 0.000 1.031 153 N CA 1.644 54.736 53.050 0.070 0.000 0.852 153 N CB 0.089 38.608 38.487 0.053 0.000 1.018 153 N HN 0.439 nan 8.380 nan 0.000 0.423 154 E N 0.559 120.804 120.200 0.075 0.000 2.038 154 E HA -0.217 4.133 4.350 0.000 0.000 0.195 154 E C 2.000 178.632 176.600 0.054 0.000 1.000 154 E CA 1.229 57.667 56.400 0.064 0.000 0.803 154 E CB -0.074 29.673 29.700 0.078 0.000 0.750 154 E HN 0.182 nan 8.360 nan 0.000 0.448 155 K N 1.037 121.484 120.400 0.078 0.000 2.113 155 K HA -0.187 4.133 4.320 0.000 0.000 0.208 155 K C 2.020 178.602 176.600 -0.029 0.000 1.047 155 K CA 0.927 57.218 56.287 0.007 0.000 0.928 155 K CB -0.306 32.160 32.500 -0.056 0.000 0.716 155 K HN 0.101 nan 8.250 nan 0.000 0.446 156 L N -0.276 120.943 121.223 -0.007 0.000 2.465 156 L HA 0.062 4.403 4.340 0.000 0.000 0.224 156 L C 0.013 176.873 176.870 -0.017 0.000 1.145 156 L CA 1.090 55.915 54.840 -0.024 0.000 0.834 156 L CB -0.028 42.026 42.059 -0.009 0.000 0.944 156 L HN -0.042 nan 8.230 nan 0.000 0.451 157 K N 0.000 120.398 120.400 -0.003 0.000 2.780 157 K HA 0.000 4.320 4.320 0.000 0.000 0.191 157 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 157 K CB 0.000 32.505 32.500 0.008 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543