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 3ltp_1_A DATA FIRST_RESID 8 DATA SEQUENCE VMDVMNRLIL AMDLMNRDDA LRVTGEVREY IDTVKIGYPL VLSEGMDIIA DATA SEQUENCE EFRKRFGCRI IADFKVADIP ETNEKICRAT FKAGADAIIV HGFPGADSVR DATA SEQUENCE ACLNVAEEMG REVFLLTEMS HPGAEMFIQG AADEIARMGV DLGVKNYVGP DATA SEQUENCE STRPERLSRL REIIGQDSFL ISPGVGAQGG DPGETLRFAD AIIVGRSIYL DATA SEQUENCE ADNPAAAAAG IIESIKDL 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.866 176.094 -0.380 0.000 1.182 8 V CA 0.000 62.090 62.300 -0.350 0.000 1.235 8 V CB 0.000 31.567 31.823 -0.427 0.000 1.184 9 M N 0.565 119.845 119.600 -0.532 0.000 2.249 9 M HA 0.516 5.038 4.480 0.069 0.000 0.340 9 M C -0.154 176.006 176.300 -0.233 0.000 1.166 9 M CA 0.586 55.701 55.300 -0.308 0.000 1.115 9 M CB -0.029 32.444 32.600 -0.211 0.000 1.606 9 M HN 0.870 nan 8.290 nan 0.000 0.448 10 D N 3.366 123.718 120.400 -0.081 0.000 2.468 10 D HA 0.319 5.000 4.640 0.069 0.000 0.218 10 D C -1.061 175.269 176.300 0.050 0.000 1.155 10 D CA -0.345 53.653 54.000 -0.003 0.000 0.924 10 D CB 0.555 41.355 40.800 0.000 0.000 1.029 10 D HN 0.498 nan 8.370 nan 0.000 0.515 11 V N 5.808 125.794 119.914 0.119 0.000 2.405 11 V HA 0.070 4.231 4.120 0.069 0.000 0.264 11 V C 0.952 177.112 176.094 0.109 0.000 1.048 11 V CA -0.452 61.933 62.300 0.143 0.000 0.966 11 V CB 0.674 32.642 31.823 0.240 0.000 1.015 11 V HN 0.639 nan 8.190 nan 0.000 0.477 12 M N 6.038 125.687 119.600 0.082 0.000 2.260 12 M HA 0.070 4.591 4.480 0.069 0.000 0.348 12 M C 0.983 177.331 176.300 0.080 0.000 1.342 12 M CA 0.566 55.909 55.300 0.072 0.000 1.040 12 M CB -0.234 32.401 32.600 0.059 0.000 1.810 12 M HN 0.838 nan 8.290 nan 0.000 0.453 13 N N 3.526 122.271 118.700 0.075 0.000 2.713 13 N HA -0.238 4.543 4.740 0.069 0.000 0.251 13 N C -0.504 175.044 175.510 0.063 0.000 1.117 13 N CA 1.480 54.572 53.050 0.071 0.000 0.770 13 N CB -1.100 37.440 38.487 0.089 0.000 1.137 13 N HN 0.889 nan 8.380 nan 0.000 0.566 14 R N -2.473 118.072 120.500 0.076 0.000 3.741 14 R HA -0.218 4.164 4.340 0.069 0.000 0.292 14 R C -0.308 176.025 176.300 0.056 0.000 1.176 14 R CA 0.996 57.141 56.100 0.075 0.000 0.794 14 R CB -1.591 28.739 30.300 0.051 0.000 1.213 14 R HN 0.309 nan 8.270 nan 0.000 0.494 15 L N 0.821 122.082 121.223 0.062 0.000 2.376 15 L HA 0.546 4.928 4.340 0.069 0.000 0.275 15 L C -0.515 176.387 176.870 0.053 0.000 0.987 15 L CA -0.638 54.230 54.840 0.046 0.000 0.828 15 L CB 1.579 43.660 42.059 0.038 0.000 1.249 15 L HN 0.090 nan 8.230 nan 0.000 0.409 16 I N 5.492 126.086 120.570 0.041 0.000 2.378 16 I HA 0.307 4.518 4.170 0.069 0.000 0.291 16 I C -0.708 175.428 176.117 0.031 0.000 0.992 16 I CA -0.906 60.415 61.300 0.035 0.000 1.154 16 I CB 1.844 39.855 38.000 0.018 0.000 1.315 16 I HN 0.485 nan 8.210 nan 0.000 0.448 17 L N 7.111 128.359 121.223 0.040 0.000 2.313 17 L HA 0.503 4.884 4.340 0.069 0.000 0.282 17 L C 0.307 177.214 176.870 0.062 0.000 1.092 17 L CA 0.146 55.023 54.840 0.060 0.000 0.831 17 L CB 0.949 43.049 42.059 0.068 0.000 1.159 17 L HN 0.690 nan 8.230 nan 0.000 0.442 18 A N 6.297 129.174 122.820 0.094 0.000 2.506 18 A HA 0.422 4.783 4.320 0.069 0.000 0.320 18 A C 0.042 177.715 177.584 0.149 0.000 1.424 18 A CA -0.520 51.573 52.037 0.094 0.000 1.044 18 A CB -0.368 18.697 19.000 0.109 0.000 1.140 18 A HN 0.753 nan 8.150 nan 0.000 0.538 19 M N 3.008 122.633 119.600 0.041 0.000 2.725 19 M HA 0.214 4.735 4.480 0.069 0.000 0.322 19 M C -0.621 175.583 176.300 -0.160 0.000 1.393 19 M CA -0.746 54.529 55.300 -0.042 0.000 1.452 19 M CB -0.556 32.060 32.600 0.027 0.000 1.242 19 M HN 0.492 nan 8.290 nan 0.000 0.487 20 D N 3.637 123.847 120.400 -0.318 0.000 2.388 20 D HA 0.161 4.842 4.640 0.069 0.000 0.221 20 D C 0.035 176.099 176.300 -0.394 0.000 1.133 20 D CA 0.150 53.998 54.000 -0.253 0.000 0.831 20 D CB 0.147 40.940 40.800 -0.011 0.000 0.962 20 D HN 0.477 nan 8.370 nan 0.000 0.502 21 L N 0.409 121.307 121.223 -0.542 0.000 2.439 21 L HA 0.211 4.592 4.340 0.069 0.000 0.269 21 L C 1.595 178.383 176.870 -0.137 0.000 1.179 21 L CA 0.005 54.640 54.840 -0.342 0.000 0.828 21 L CB 0.901 42.794 42.059 -0.276 0.000 1.106 21 L HN -0.211 nan 8.230 nan 0.000 0.467 22 M N 1.356 120.916 119.600 -0.068 0.000 2.371 22 M HA 0.110 4.632 4.480 0.069 0.000 0.246 22 M C 0.175 176.475 176.300 0.001 0.000 1.103 22 M CA 0.117 55.404 55.300 -0.023 0.000 1.010 22 M CB 0.095 32.689 32.600 -0.010 0.000 1.457 22 M HN 0.469 nan 8.290 nan 0.000 0.486 23 N N 1.374 120.077 118.700 0.005 0.000 2.408 23 N HA 0.187 4.968 4.740 0.069 0.000 0.280 23 N C 0.446 175.985 175.510 0.049 0.000 1.002 23 N CA -0.014 53.050 53.050 0.025 0.000 0.907 23 N CB 1.519 40.019 38.487 0.022 0.000 1.161 23 N HN 0.201 nan 8.380 nan 0.000 0.488 24 R N 3.165 123.703 120.500 0.062 0.000 2.096 24 R HA -0.156 4.225 4.340 0.069 0.000 0.240 24 R C 0.426 176.782 176.300 0.093 0.000 1.139 24 R CA 1.821 57.980 56.100 0.098 0.000 0.952 24 R CB 0.027 30.376 30.300 0.082 0.000 0.854 24 R HN 0.629 nan 8.270 nan 0.000 0.436 25 D N 0.489 120.924 120.400 0.060 0.000 2.104 25 D HA -0.162 4.519 4.640 0.069 0.000 0.194 25 D C 1.497 177.829 176.300 0.052 0.000 0.994 25 D CA 1.342 55.371 54.000 0.049 0.000 0.830 25 D CB -0.328 40.493 40.800 0.035 0.000 0.959 25 D HN 0.339 nan 8.370 nan 0.000 0.452 26 D N 0.716 121.144 120.400 0.048 0.000 2.117 26 D HA -0.057 4.624 4.640 0.069 0.000 0.198 26 D C 2.096 178.427 176.300 0.053 0.000 0.982 26 D CA 0.995 55.021 54.000 0.043 0.000 0.828 26 D CB -0.263 40.555 40.800 0.031 0.000 0.967 26 D HN 0.107 nan 8.370 nan 0.000 0.464 27 A N 0.938 123.805 122.820 0.078 0.000 1.902 27 A HA -0.133 4.228 4.320 0.069 0.000 0.217 27 A C 2.408 180.088 177.584 0.159 0.000 1.181 27 A CA 0.987 53.111 52.037 0.146 0.000 0.623 27 A CB -0.807 18.337 19.000 0.242 0.000 0.818 27 A HN 0.187 nan 8.150 nan 0.000 0.443 28 L N -1.260 120.037 121.223 0.124 0.000 2.056 28 L HA -0.152 4.229 4.340 0.069 0.000 0.207 28 L C 2.802 179.721 176.870 0.082 0.000 1.078 28 L CA 1.632 56.515 54.840 0.071 0.000 0.749 28 L CB -0.478 41.614 42.059 0.053 0.000 0.901 28 L HN 0.463 nan 8.230 nan 0.000 0.433 29 R N 0.149 120.682 120.500 0.055 0.000 2.070 29 R HA -0.156 4.225 4.340 0.069 0.000 0.233 29 R C 2.237 178.541 176.300 0.006 0.000 1.137 29 R CA 1.857 57.981 56.100 0.039 0.000 0.945 29 R CB -0.291 30.032 30.300 0.037 0.000 0.845 29 R HN 0.129 nan 8.270 nan 0.000 0.430 30 V N 0.619 120.539 119.914 0.009 0.000 2.343 30 V HA -0.240 3.921 4.120 0.069 0.000 0.247 30 V C 2.288 178.339 176.094 -0.073 0.000 1.051 30 V CA 2.348 64.651 62.300 0.005 0.000 1.036 30 V CB -0.628 31.229 31.823 0.056 0.000 0.654 30 V HN 0.510 nan 8.190 nan 0.000 0.451 31 T N 0.343 114.797 114.554 -0.166 0.000 2.746 31 T HA -0.122 4.269 4.350 0.069 0.000 0.267 31 T C 1.903 176.198 174.700 -0.675 0.000 1.039 31 T CA 1.537 63.383 62.100 -0.425 0.000 1.142 31 T CB -0.643 67.840 68.868 -0.641 0.000 0.866 31 T HN 0.624 nan 8.240 nan 0.000 0.444 32 G N 1.220 109.688 108.800 -0.554 0.000 2.432 32 G HA2 -0.166 3.835 3.960 0.069 0.000 0.219 32 G HA3 -0.166 3.835 3.960 0.069 0.000 0.219 32 G C 1.416 176.243 174.900 -0.122 0.000 1.135 32 G CA 0.477 45.417 45.100 -0.266 0.000 0.767 32 G HN 0.526 nan 8.290 nan 0.000 0.550 33 E N -0.122 120.032 120.200 -0.076 0.000 2.274 33 E HA -0.038 4.354 4.350 0.069 0.000 0.194 33 E C 2.328 178.943 176.600 0.025 0.000 0.996 33 E CA 1.072 57.467 56.400 -0.009 0.000 0.840 33 E CB 0.077 29.787 29.700 0.018 0.000 0.772 33 E HN 0.512 nan 8.360 nan 0.000 0.491 34 V N -1.820 118.092 119.914 -0.004 0.000 3.483 34 V HA 0.226 4.387 4.120 0.069 0.000 0.301 34 V C 1.804 177.918 176.094 0.033 0.000 1.389 34 V CA -0.066 62.301 62.300 0.110 0.000 1.101 34 V CB 0.115 31.994 31.823 0.094 0.000 0.971 34 V HN 0.024 nan 8.190 nan 0.000 0.434 35 R N 2.352 122.792 120.500 -0.100 0.000 2.139 35 R HA -0.229 4.152 4.340 0.069 0.000 0.243 35 R C 2.210 178.446 176.300 -0.107 0.000 1.145 35 R CA 2.390 58.415 56.100 -0.124 0.000 0.976 35 R CB -0.117 30.113 30.300 -0.117 0.000 0.866 35 R HN 0.899 nan 8.270 nan 0.000 0.449 36 E N -1.361 118.714 120.200 -0.209 0.000 2.478 36 E HA -0.175 4.217 4.350 0.069 0.000 0.198 36 E C 0.543 176.882 176.600 -0.435 0.000 1.046 36 E CA 0.866 57.053 56.400 -0.355 0.000 0.870 36 E CB 0.047 29.436 29.700 -0.519 0.000 0.818 36 E HN 0.492 nan 8.360 nan 0.000 0.527 37 Y N 0.466 120.757 120.300 -0.015 0.000 2.483 37 Y HA 0.417 5.008 4.550 0.069 0.000 0.258 37 Y C 0.724 176.622 175.900 -0.004 0.000 1.083 37 Y CA -0.310 57.785 58.100 -0.008 0.000 1.283 37 Y CB 0.980 39.434 38.460 -0.010 0.000 1.178 37 Y HN -0.080 nan 8.280 nan 0.000 0.515 38 I N 1.002 121.642 120.570 0.117 0.000 2.533 38 I HA 0.213 4.424 4.170 0.069 0.000 0.290 38 I C -0.690 175.451 176.117 0.040 0.000 1.056 38 I CA -0.597 60.749 61.300 0.076 0.000 1.057 38 I CB 2.103 40.143 38.000 0.067 0.000 1.240 38 I HN -0.017 nan 8.210 nan 0.000 0.423 39 D N 1.978 122.408 120.400 0.050 0.000 2.479 39 D HA 0.107 4.788 4.640 0.069 0.000 0.218 39 D C -0.229 176.109 176.300 0.063 0.000 1.177 39 D CA -0.072 53.959 54.000 0.052 0.000 0.830 39 D CB 0.691 41.519 40.800 0.047 0.000 1.014 39 D HN 0.298 nan 8.370 nan 0.000 0.503 40 T N 0.132 114.724 114.554 0.062 0.000 2.949 40 T HA 0.490 4.881 4.350 0.069 0.000 0.300 40 T C -0.818 173.911 174.700 0.048 0.000 0.988 40 T CA -0.558 61.577 62.100 0.058 0.000 0.993 40 T CB 2.184 71.093 68.868 0.067 0.000 0.984 40 T HN -0.121 nan 8.240 nan 0.000 0.442 41 V N 3.383 123.325 119.914 0.047 0.000 2.540 41 V HA 0.528 4.689 4.120 0.069 0.000 0.302 41 V C -0.013 176.058 176.094 -0.038 0.000 1.035 41 V CA -1.012 61.311 62.300 0.039 0.000 0.873 41 V CB 2.072 33.975 31.823 0.134 0.000 0.992 41 V HN 0.728 nan 8.190 nan 0.000 0.428 42 K N 4.978 125.341 120.400 -0.061 0.000 2.253 42 K HA 0.612 4.974 4.320 0.069 0.000 0.277 42 K C -1.138 175.379 176.600 -0.137 0.000 1.053 42 K CA -0.404 55.808 56.287 -0.125 0.000 0.892 42 K CB 0.750 33.182 32.500 -0.113 0.000 1.102 42 K HN 0.631 nan 8.250 nan 0.000 0.469 43 I N 3.797 124.246 120.570 -0.203 0.000 2.378 43 I HA 0.337 4.548 4.170 0.069 0.000 0.291 43 I C 0.594 176.621 176.117 -0.150 0.000 0.992 43 I CA -0.642 60.532 61.300 -0.210 0.000 1.154 43 I CB 1.888 39.706 38.000 -0.304 0.000 1.315 43 I HN 0.772 nan 8.210 nan 0.000 0.448 44 G N 3.483 112.246 108.800 -0.062 0.000 2.938 44 G HA2 0.276 4.278 3.960 0.069 0.000 0.258 44 G HA3 0.276 4.278 3.960 0.069 0.000 0.258 44 G C -0.111 174.829 174.900 0.067 0.000 1.356 44 G CA -0.126 44.976 45.100 0.003 0.000 1.052 44 G HN 0.452 nan 8.290 nan 0.000 0.550 45 Y N 0.450 120.806 120.300 0.094 0.000 2.352 45 Y HA 0.066 4.655 4.550 0.066 0.000 0.292 45 Y C 0.077 175.952 175.900 -0.042 0.000 1.136 45 Y CA 0.757 58.826 58.100 -0.052 0.000 1.227 45 Y CB -1.138 37.251 38.460 -0.120 0.000 0.991 45 Y HN 0.273 nan 8.280 nan 0.000 0.545 46 P HA -0.198 nan 4.420 nan 0.000 0.215 46 P C 1.849 179.166 177.300 0.029 0.000 1.153 46 P CA 1.323 64.457 63.100 0.057 0.000 0.853 46 P CB 0.026 31.745 31.700 0.032 0.000 0.788 47 L N -1.083 120.148 121.223 0.013 0.000 2.127 47 L HA -0.033 4.348 4.340 0.069 0.000 0.203 47 L C 2.162 179.042 176.870 0.017 0.000 1.080 47 L CA 1.603 56.439 54.840 -0.007 0.000 0.768 47 L CB -1.116 40.907 42.059 -0.060 0.000 0.924 47 L HN -0.217 nan 8.230 nan 0.000 0.444 48 V N -0.069 119.875 119.914 0.050 0.000 2.343 48 V HA -0.274 3.887 4.120 0.069 0.000 0.247 48 V C 2.465 178.587 176.094 0.047 0.000 1.051 48 V CA 1.901 64.243 62.300 0.070 0.000 1.036 48 V CB -0.496 31.409 31.823 0.136 0.000 0.654 48 V HN 0.412 nan 8.190 nan 0.000 0.451 49 L N -0.643 120.609 121.223 0.047 0.000 2.465 49 L HA -0.039 4.342 4.340 0.069 0.000 0.224 49 L C 2.250 179.114 176.870 -0.010 0.000 1.145 49 L CA 0.844 55.677 54.840 -0.012 0.000 0.834 49 L CB -0.323 41.703 42.059 -0.054 0.000 0.944 49 L HN 0.292 nan 8.230 nan 0.000 0.451 50 S N -1.039 114.665 115.700 0.007 0.000 2.475 50 S HA 0.039 4.550 4.470 0.069 0.000 0.224 50 S C 1.468 176.075 174.600 0.013 0.000 1.042 50 S CA 0.429 58.632 58.200 0.006 0.000 0.935 50 S CB 0.328 63.533 63.200 0.008 0.000 0.801 50 S HN 0.338 nan 8.310 nan 0.000 0.509 51 E N 0.324 120.536 120.200 0.020 0.000 2.572 51 E HA 0.348 4.739 4.350 0.069 0.000 0.220 51 E C 0.751 177.368 176.600 0.029 0.000 0.945 51 E CA 0.267 56.685 56.400 0.029 0.000 1.070 51 E CB 1.042 30.770 29.700 0.046 0.000 1.090 51 E HN 0.390 nan 8.360 nan 0.000 0.506 52 G N 1.764 110.578 108.800 0.024 0.000 2.699 52 G HA2 -0.217 3.784 3.960 0.069 0.000 0.686 52 G HA3 -0.217 3.784 3.960 0.069 0.000 0.686 52 G C 0.591 175.515 174.900 0.041 0.000 1.301 52 G CA -0.173 44.943 45.100 0.026 0.000 0.816 52 G HN -0.058 nan 8.290 nan 0.000 0.595 53 M N 0.154 119.782 119.600 0.048 0.000 2.460 53 M HA -0.016 4.505 4.480 0.069 0.000 0.263 53 M C 1.812 178.145 176.300 0.056 0.000 1.071 53 M CA 1.659 57.000 55.300 0.069 0.000 1.096 53 M CB -0.999 31.648 32.600 0.077 0.000 1.408 53 M HN 0.605 nan 8.290 nan 0.000 0.463 54 D N 0.287 120.715 120.400 0.047 0.000 2.350 54 D HA -0.093 4.589 4.640 0.069 0.000 0.216 54 D C 1.667 178.006 176.300 0.065 0.000 0.968 54 D CA 0.389 54.419 54.000 0.049 0.000 0.894 54 D CB -0.171 40.654 40.800 0.041 0.000 0.909 54 D HN 0.225 nan 8.370 nan 0.000 0.520 55 I N 0.259 120.866 120.570 0.063 0.000 2.493 55 I HA -0.141 4.070 4.170 0.069 0.000 0.254 55 I C 1.648 177.814 176.117 0.083 0.000 1.160 55 I CA 0.910 62.265 61.300 0.092 0.000 1.445 55 I CB 0.036 38.054 38.000 0.029 0.000 1.086 55 I HN 0.017 nan 8.210 nan 0.000 0.433 56 I N 0.180 120.763 120.570 0.021 0.000 2.252 56 I HA -0.264 3.947 4.170 0.069 0.000 0.245 56 I C 2.575 178.751 176.117 0.098 0.000 1.102 56 I CA 1.241 62.550 61.300 0.015 0.000 1.385 56 I CB -0.682 37.321 38.000 0.004 0.000 1.064 56 I HN 0.243 nan 8.210 nan 0.000 0.414 57 A N 0.376 123.245 122.820 0.082 0.000 1.933 57 A HA -0.269 4.092 4.320 0.069 0.000 0.218 57 A C 2.290 179.919 177.584 0.076 0.000 1.175 57 A CA 2.007 54.086 52.037 0.069 0.000 0.628 57 A CB -0.611 18.418 19.000 0.048 0.000 0.814 57 A HN 0.502 nan 8.150 nan 0.000 0.444 58 E N -1.418 118.849 120.200 0.110 0.000 2.106 58 E HA -0.155 4.236 4.350 0.069 0.000 0.192 58 E C 1.590 178.216 176.600 0.044 0.000 0.984 58 E CA 1.062 57.505 56.400 0.071 0.000 0.806 58 E CB -0.231 29.534 29.700 0.108 0.000 0.750 58 E HN 0.534 nan 8.360 nan 0.000 0.458 59 F N 0.990 120.917 119.950 -0.039 0.000 2.171 59 F HA -0.086 4.483 4.527 0.070 0.000 0.300 59 F C 2.463 178.252 175.800 -0.018 0.000 1.090 59 F CA 0.960 58.976 58.000 0.026 0.000 1.293 59 F CB -0.159 38.961 39.000 0.199 0.000 1.013 59 F HN -0.023 nan 8.300 nan 0.000 0.486 60 R N 0.406 121.013 120.500 0.177 0.000 2.081 60 R HA -0.148 4.233 4.340 0.069 0.000 0.235 60 R C 2.211 178.506 176.300 -0.009 0.000 1.131 60 R CA 1.168 57.323 56.100 0.092 0.000 0.960 60 R CB -0.795 29.551 30.300 0.076 0.000 0.856 60 R HN 0.296 nan 8.270 nan 0.000 0.436 61 K N 0.326 120.690 120.400 -0.061 0.000 2.057 61 K HA -0.076 4.285 4.320 0.069 0.000 0.206 61 K C 2.033 178.501 176.600 -0.219 0.000 1.050 61 K CA 0.986 57.208 56.287 -0.109 0.000 0.935 61 K CB 0.134 32.578 32.500 -0.094 0.000 0.715 61 K HN -0.075 nan 8.250 nan 0.000 0.439 62 R N -0.299 119.932 120.500 -0.448 0.000 2.093 62 R HA 0.043 4.424 4.340 0.069 0.000 0.224 62 R C 0.317 176.162 176.300 -0.758 0.000 1.101 62 R CA 0.841 56.470 56.100 -0.785 0.000 0.979 62 R CB -0.076 29.376 30.300 -1.414 0.000 0.877 62 R HN 0.090 nan 8.270 nan 0.000 0.441 63 F N -1.502 118.407 119.950 -0.068 0.000 2.579 63 F HA 0.502 5.070 4.527 0.068 0.000 0.324 63 F C 1.099 176.896 175.800 -0.004 0.000 1.058 63 F CA -1.760 56.212 58.000 -0.047 0.000 0.944 63 F CB 0.969 39.928 39.000 -0.068 0.000 1.245 63 F HN -0.151 nan 8.300 nan 0.000 0.477 64 G N 0.594 109.509 108.800 0.192 0.000 3.636 64 G HA2 0.421 4.422 3.960 0.069 0.000 0.260 64 G HA3 0.421 4.422 3.960 0.069 0.000 0.260 64 G C -0.611 174.363 174.900 0.123 0.000 1.014 64 G CA -0.356 44.812 45.100 0.112 0.000 1.797 64 G HN 0.842 nan 8.290 nan 0.000 0.637 65 C N -0.081 119.322 119.300 0.172 0.000 2.456 65 C HA 0.816 5.317 4.460 0.069 0.000 0.325 65 C C 0.381 175.447 174.990 0.127 0.000 1.217 65 C CA -1.774 57.335 59.018 0.152 0.000 1.687 65 C CB 1.424 29.284 27.740 0.200 0.000 2.270 65 C HN 0.573 nan 8.230 nan 0.000 0.499 66 R N 2.222 122.774 120.500 0.086 0.000 2.594 66 R HA 0.560 4.942 4.340 0.069 0.000 0.272 66 R C -0.685 175.646 176.300 0.051 0.000 1.074 66 R CA -0.276 55.859 56.100 0.058 0.000 1.105 66 R CB 0.406 30.731 30.300 0.042 0.000 1.008 66 R HN 0.796 nan 8.270 nan 0.000 0.472 67 I N 5.975 126.559 120.570 0.023 0.000 2.418 67 I HA 0.300 4.511 4.170 0.069 0.000 0.287 67 I C -0.179 175.886 176.117 -0.086 0.000 1.008 67 I CA -0.658 60.627 61.300 -0.025 0.000 1.104 67 I CB 1.656 39.642 38.000 -0.023 0.000 1.264 67 I HN 0.609 nan 8.210 nan 0.000 0.438 68 I N 5.216 125.692 120.570 -0.157 0.000 2.330 68 I HA 0.396 4.607 4.170 0.069 0.000 0.289 68 I C 0.555 176.466 176.117 -0.342 0.000 1.001 68 I CA -0.626 60.523 61.300 -0.252 0.000 1.193 68 I CB 1.784 39.573 38.000 -0.351 0.000 1.345 68 I HN 0.622 nan 8.210 nan 0.000 0.461 69 A N 4.629 127.171 122.820 -0.463 0.000 2.376 69 A HA 0.164 4.525 4.320 0.069 0.000 0.298 69 A C -0.036 177.048 177.584 -0.833 0.000 1.271 69 A CA -0.293 51.221 52.037 -0.872 0.000 0.926 69 A CB -0.109 18.098 19.000 -1.322 0.000 1.141 69 A HN 0.677 nan 8.150 nan 0.000 0.539 70 D N 2.954 123.023 120.400 -0.553 0.000 2.517 70 D HA 0.244 4.925 4.640 0.069 0.000 0.220 70 D C -0.302 175.924 176.300 -0.123 0.000 1.158 70 D CA -0.203 53.623 54.000 -0.290 0.000 0.992 70 D CB -0.327 40.370 40.800 -0.172 0.000 1.058 70 D HN 0.327 nan 8.370 nan 0.000 0.516 71 F N 1.453 121.172 119.950 -0.385 0.000 2.678 71 F HA 0.236 4.803 4.527 0.066 0.000 0.305 71 F C 1.174 176.928 175.800 -0.076 0.000 1.090 71 F CA -0.645 57.061 58.000 -0.491 0.000 1.272 71 F CB -0.409 38.318 39.000 -0.454 0.000 1.060 71 F HN 0.211 nan 8.300 nan 0.000 0.576 72 K N 0.980 121.427 120.400 0.077 0.000 3.415 72 K HA -0.174 4.187 4.320 0.069 0.000 0.271 72 K C -0.178 176.524 176.600 0.169 0.000 0.876 72 K CA -0.040 56.266 56.287 0.032 0.000 0.670 72 K CB -1.505 31.018 32.500 0.039 0.000 1.510 72 K HN -0.027 nan 8.250 nan 0.000 0.455 73 V N 0.469 120.458 119.914 0.125 0.000 2.583 73 V HA 0.005 4.166 4.120 0.069 0.000 0.302 73 V C 1.137 177.270 176.094 0.066 0.000 1.033 73 V CA 1.313 63.680 62.300 0.112 0.000 1.194 73 V CB 0.786 32.649 31.823 0.066 0.000 0.879 73 V HN 0.574 nan 8.190 nan 0.000 0.482 74 A N 3.840 126.681 122.820 0.036 0.000 3.106 74 A HA 0.415 4.776 4.320 0.069 0.000 0.227 74 A C -0.124 177.408 177.584 -0.086 0.000 0.920 74 A CA -0.442 51.534 52.037 -0.102 0.000 1.088 74 A CB 0.040 18.954 19.000 -0.144 0.000 1.233 74 A HN 0.732 nan 8.150 nan 0.000 0.503 75 D N 0.017 120.389 120.400 -0.048 0.000 2.666 75 D HA 0.535 5.217 4.640 0.069 0.000 0.252 75 D C 0.474 176.753 176.300 -0.034 0.000 1.143 75 D CA -0.336 53.645 54.000 -0.031 0.000 1.096 75 D CB 1.496 42.289 40.800 -0.012 0.000 1.260 75 D HN 0.460 nan 8.370 nan 0.000 0.633 76 I N -1.939 118.620 120.570 -0.020 0.000 3.004 76 I HA 0.234 4.445 4.170 0.069 0.000 0.287 76 I C -1.836 174.275 176.117 -0.010 0.000 1.144 76 I CA -1.405 59.886 61.300 -0.015 0.000 1.353 76 I CB 0.374 38.369 38.000 -0.008 0.000 1.417 76 I HN 0.106 nan 8.210 nan 0.000 0.602 77 P HA -0.225 nan 4.420 nan 0.000 0.215 77 P C 1.382 178.684 177.300 0.003 0.000 1.163 77 P CA 1.633 64.733 63.100 -0.000 0.000 0.894 77 P CB 0.116 31.817 31.700 0.002 0.000 0.791 78 E N -1.001 119.200 120.200 0.003 0.000 2.085 78 E HA -0.159 4.232 4.350 0.069 0.000 0.194 78 E C 1.826 178.428 176.600 0.003 0.000 0.994 78 E CA 2.042 58.445 56.400 0.004 0.000 0.801 78 E CB -1.122 28.579 29.700 0.002 0.000 0.743 78 E HN 0.112 nan 8.360 nan 0.000 0.453 79 T N 0.440 114.994 114.554 -0.000 0.000 2.857 79 T HA -0.042 4.349 4.350 0.069 0.000 0.266 79 T C 1.468 176.170 174.700 0.002 0.000 1.048 79 T CA 0.993 63.092 62.100 -0.002 0.000 1.139 79 T CB -0.305 68.559 68.868 -0.007 0.000 0.874 79 T HN 0.146 nan 8.240 nan 0.000 0.455 80 N N 1.388 120.089 118.700 0.003 0.000 2.104 80 N HA -0.079 4.702 4.740 0.069 0.000 0.190 80 N C 1.868 177.383 175.510 0.008 0.000 1.024 80 N CA 1.072 54.126 53.050 0.006 0.000 0.853 80 N CB -0.227 38.262 38.487 0.003 0.000 1.008 80 N HN 0.552 nan 8.380 nan 0.000 0.424 81 E N 0.596 120.805 120.200 0.014 0.000 2.058 81 E HA -0.153 4.238 4.350 0.069 0.000 0.194 81 E C 1.755 178.366 176.600 0.019 0.000 0.997 81 E CA 1.073 57.487 56.400 0.023 0.000 0.801 81 E CB -0.026 29.689 29.700 0.026 0.000 0.746 81 E HN 0.394 nan 8.360 nan 0.000 0.450 82 K N 0.468 120.876 120.400 0.012 0.000 2.057 82 K HA -0.116 4.245 4.320 0.069 0.000 0.207 82 K C 2.190 178.792 176.600 0.003 0.000 1.049 82 K CA 1.043 57.336 56.287 0.010 0.000 0.931 82 K CB -0.134 32.369 32.500 0.006 0.000 0.714 82 K HN 0.129 nan 8.250 nan 0.000 0.440 83 I N 0.852 121.423 120.570 0.002 0.000 2.179 83 I HA -0.354 3.857 4.170 0.069 0.000 0.242 83 I C 2.429 178.519 176.117 -0.045 0.000 1.088 83 I CA 0.999 62.306 61.300 0.011 0.000 1.357 83 I CB -0.389 37.637 38.000 0.044 0.000 1.051 83 I HN 0.257 nan 8.210 nan 0.000 0.409 84 C N 0.523 119.761 119.300 -0.103 0.000 2.429 84 C HA -0.121 4.380 4.460 0.069 0.000 0.277 84 C C 2.903 177.724 174.990 -0.282 0.000 1.262 84 C CA 0.683 59.510 59.018 -0.320 0.000 1.733 84 C CB -1.231 26.413 27.740 -0.161 0.000 2.010 84 C HN 0.417 nan 8.230 nan 0.000 0.483 85 R N 1.108 121.588 120.500 -0.033 0.000 2.073 85 R HA -0.123 4.258 4.340 0.069 0.000 0.234 85 R C 2.409 178.732 176.300 0.039 0.000 1.134 85 R CA 1.718 57.856 56.100 0.063 0.000 0.952 85 R CB -0.542 29.796 30.300 0.063 0.000 0.850 85 R HN 0.555 nan 8.270 nan 0.000 0.433 86 A N 0.315 123.140 122.820 0.008 0.000 1.930 86 A HA -0.131 4.230 4.320 0.069 0.000 0.217 86 A C 2.156 179.757 177.584 0.028 0.000 1.175 86 A CA 1.819 53.873 52.037 0.028 0.000 0.627 86 A CB -0.661 18.357 19.000 0.030 0.000 0.815 86 A HN 0.277 nan 8.150 nan 0.000 0.443 87 T N -0.429 114.099 114.554 -0.043 0.000 2.777 87 T HA -0.065 4.326 4.350 0.069 0.000 0.266 87 T C 1.475 176.134 174.700 -0.069 0.000 1.040 87 T CA 1.502 63.554 62.100 -0.080 0.000 1.141 87 T CB -0.385 68.331 68.868 -0.252 0.000 0.868 87 T HN 0.394 nan 8.240 nan 0.000 0.444 88 F N 1.567 121.528 119.950 0.019 0.000 2.259 88 F HA 0.178 4.746 4.527 0.068 0.000 0.298 88 F C 2.263 178.069 175.800 0.010 0.000 1.088 88 F CA 0.170 58.170 58.000 0.001 0.000 1.358 88 F CB -0.569 38.431 39.000 0.001 0.000 1.040 88 F HN 0.075 nan 8.300 nan 0.000 0.505 89 K N 0.613 121.125 120.400 0.186 0.000 2.147 89 K HA -0.118 4.244 4.320 0.069 0.000 0.205 89 K C 2.040 178.694 176.600 0.090 0.000 1.049 89 K CA 1.169 57.525 56.287 0.115 0.000 0.936 89 K CB -0.201 32.349 32.500 0.083 0.000 0.722 89 K HN 0.186 nan 8.250 nan 0.000 0.446 90 A N -0.129 122.743 122.820 0.087 0.000 2.167 90 A HA 0.143 4.504 4.320 0.069 0.000 0.214 90 A C 1.383 179.008 177.584 0.068 0.000 1.151 90 A CA 1.073 53.152 52.037 0.070 0.000 0.735 90 A CB -0.244 18.798 19.000 0.071 0.000 0.802 90 A HN 0.576 nan 8.150 nan 0.000 0.467 91 G N -2.574 106.278 108.800 0.087 0.000 2.175 91 G HA2 0.196 4.197 3.960 0.069 0.000 0.182 91 G HA3 0.196 4.197 3.960 0.069 0.000 0.182 91 G C 0.316 175.262 174.900 0.077 0.000 1.003 91 G CA 0.035 45.180 45.100 0.075 0.000 0.666 91 G HN 1.447 nan 8.290 nan 0.000 0.506 92 A N 0.395 123.274 122.820 0.099 0.000 2.440 92 A HA 0.545 4.906 4.320 0.069 0.000 0.251 92 A C 1.160 178.839 177.584 0.158 0.000 1.089 92 A CA 0.749 52.831 52.037 0.075 0.000 0.779 92 A CB 0.304 19.292 19.000 -0.020 0.000 1.022 92 A HN 0.216 nan 8.150 nan 0.000 0.492 93 D N 0.847 121.292 120.400 0.076 0.000 2.194 93 D HA 0.211 4.892 4.640 0.069 0.000 0.204 93 D C 0.761 177.119 176.300 0.098 0.000 0.964 93 D CA 1.815 55.846 54.000 0.052 0.000 0.846 93 D CB 0.289 41.106 40.800 0.028 0.000 0.962 93 D HN 0.708 nan 8.370 nan 0.000 0.490 94 A N 0.020 122.938 122.820 0.164 0.000 2.609 94 A HA 0.671 5.032 4.320 0.069 0.000 0.291 94 A C -1.533 176.145 177.584 0.156 0.000 1.096 94 A CA -0.587 51.611 52.037 0.268 0.000 0.684 94 A CB 1.914 21.093 19.000 0.298 0.000 1.282 94 A HN 0.074 nan 8.150 nan 0.000 0.412 95 I N 0.468 121.148 120.570 0.183 0.000 2.769 95 I HA 0.595 4.806 4.170 0.069 0.000 0.298 95 I C -1.474 174.642 176.117 -0.002 0.000 1.128 95 I CA -1.154 60.091 61.300 -0.092 0.000 1.031 95 I CB 1.675 39.528 38.000 -0.245 0.000 1.235 95 I HN 0.615 nan 8.210 nan 0.000 0.423 96 I N 7.063 127.567 120.570 -0.110 0.000 2.353 96 I HA 0.409 4.620 4.170 0.069 0.000 0.293 96 I C -0.752 175.346 176.117 -0.031 0.000 0.992 96 I CA -0.707 60.574 61.300 -0.032 0.000 1.268 96 I CB 1.619 39.558 38.000 -0.102 0.000 1.387 96 I HN 0.182 nan 8.210 nan 0.000 0.478 97 V N 5.240 125.153 119.914 -0.001 0.000 2.680 97 V HA 0.336 4.497 4.120 0.069 0.000 0.309 97 V C -0.038 176.047 176.094 -0.014 0.000 1.052 97 V CA -0.841 61.458 62.300 -0.003 0.000 0.908 97 V CB 1.857 33.689 31.823 0.015 0.000 1.001 97 V HN 0.562 nan 8.190 nan 0.000 0.431 98 H N 2.263 121.311 119.070 -0.037 0.000 2.652 98 H HA 0.243 4.843 4.556 0.073 0.000 0.349 98 H C 1.020 176.280 175.328 -0.113 0.000 1.099 98 H CA 0.867 56.871 56.048 -0.074 0.000 1.417 98 H CB 1.932 31.524 29.762 -0.283 0.000 1.457 98 H HN 0.842 nan 8.280 nan 0.000 0.568 99 G N 3.100 112.004 108.800 0.172 0.000 2.719 99 G HA2 -0.159 3.842 3.960 0.069 0.000 0.211 99 G HA3 -0.159 3.842 3.960 0.069 0.000 0.211 99 G C 1.387 176.350 174.900 0.104 0.000 1.140 99 G CA 0.010 45.177 45.100 0.112 0.000 0.790 99 G HN 0.623 nan 8.290 nan 0.000 0.529 100 F N 2.129 122.151 119.950 0.122 0.000 2.250 100 F HA 0.110 4.678 4.527 0.068 0.000 0.301 100 F C -0.488 175.323 175.800 0.018 0.000 1.077 100 F CA 0.227 58.255 58.000 0.048 0.000 1.348 100 F CB -1.548 37.452 39.000 -0.000 0.000 1.040 100 F HN 0.030 nan 8.300 nan 0.000 0.509 101 P HA 0.244 nan 4.420 nan 0.000 0.242 101 P C 0.366 177.648 177.300 -0.030 0.000 1.197 101 P CA 1.216 64.221 63.100 -0.159 0.000 0.765 101 P CB -0.112 31.398 31.700 -0.317 0.000 0.936 102 G N -1.266 107.536 108.800 0.003 0.000 2.555 102 G HA2 0.071 4.072 3.960 0.069 0.000 0.686 102 G HA3 0.071 4.072 3.960 0.069 0.000 0.686 102 G C 0.724 175.633 174.900 0.016 0.000 1.275 102 G CA -0.485 44.629 45.100 0.024 0.000 0.871 102 G HN 0.076 nan 8.290 nan 0.000 0.603 103 A N -0.152 122.683 122.820 0.025 0.000 1.902 103 A HA 0.044 4.405 4.320 0.069 0.000 0.217 103 A C 2.195 179.788 177.584 0.014 0.000 1.181 103 A CA 2.712 54.762 52.037 0.023 0.000 0.623 103 A CB -0.636 18.380 19.000 0.027 0.000 0.818 103 A HN 1.482 nan 8.150 nan 0.000 0.443 104 D N -0.172 120.234 120.400 0.011 0.000 2.144 104 D HA -0.102 4.579 4.640 0.069 0.000 0.199 104 D C 1.817 178.119 176.300 0.003 0.000 0.984 104 D CA 1.690 55.695 54.000 0.008 0.000 0.834 104 D CB -0.952 39.852 40.800 0.007 0.000 0.955 104 D HN 0.300 nan 8.370 nan 0.000 0.465 105 S N -0.368 115.329 115.700 -0.006 0.000 2.383 105 S HA -0.058 4.453 4.470 0.069 0.000 0.227 105 S C 2.193 176.788 174.600 -0.008 0.000 1.026 105 S CA 0.780 58.971 58.200 -0.015 0.000 0.981 105 S CB -0.171 63.005 63.200 -0.041 0.000 0.818 105 S HN 0.202 nan 8.310 nan 0.000 0.472 106 V N 1.666 121.578 119.914 -0.003 0.000 2.379 106 V HA -0.084 4.077 4.120 0.069 0.000 0.245 106 V C 2.428 178.528 176.094 0.010 0.000 1.044 106 V CA 1.641 63.943 62.300 0.003 0.000 1.036 106 V CB -0.568 31.260 31.823 0.008 0.000 0.664 106 V HN 0.376 nan 8.190 nan 0.000 0.453 107 R N 0.572 121.079 120.500 0.011 0.000 2.105 107 R HA -0.188 4.193 4.340 0.069 0.000 0.239 107 R C 2.244 178.556 176.300 0.019 0.000 1.135 107 R CA 1.713 57.821 56.100 0.014 0.000 0.967 107 R CB -0.455 29.853 30.300 0.013 0.000 0.861 107 R HN 0.478 nan 8.270 nan 0.000 0.442 108 A N 0.300 123.131 122.820 0.018 0.000 1.908 108 A HA -0.196 4.165 4.320 0.069 0.000 0.218 108 A C 2.441 180.049 177.584 0.039 0.000 1.181 108 A CA 1.664 53.716 52.037 0.024 0.000 0.627 108 A CB -0.879 18.131 19.000 0.017 0.000 0.818 108 A HN 0.609 nan 8.150 nan 0.000 0.445 109 C N -0.879 118.445 119.300 0.040 0.000 2.446 109 C HA 0.020 4.522 4.460 0.069 0.000 0.277 109 C C 2.610 177.657 174.990 0.095 0.000 1.275 109 C CA 0.809 59.868 59.018 0.068 0.000 1.727 109 C CB -1.511 26.259 27.740 0.051 0.000 2.010 109 C HN 0.621 nan 8.230 nan 0.000 0.486 110 L N 1.365 122.620 121.223 0.054 0.000 2.046 110 L HA -0.160 4.221 4.340 0.069 0.000 0.208 110 L C 2.369 179.262 176.870 0.038 0.000 1.077 110 L CA 1.349 56.211 54.840 0.037 0.000 0.747 110 L CB -0.743 41.321 42.059 0.009 0.000 0.896 110 L HN 0.420 nan 8.230 nan 0.000 0.432 111 N N -0.244 118.479 118.700 0.039 0.000 2.120 111 N HA -0.140 4.641 4.740 0.069 0.000 0.188 111 N C 1.877 177.417 175.510 0.050 0.000 1.024 111 N CA 1.261 54.331 53.050 0.033 0.000 0.852 111 N CB -0.459 38.045 38.487 0.029 0.000 1.003 111 N HN 0.126 nan 8.380 nan 0.000 0.424 112 V N 1.546 121.515 119.914 0.091 0.000 2.358 112 V HA -0.140 4.021 4.120 0.069 0.000 0.246 112 V C 2.431 178.614 176.094 0.148 0.000 1.047 112 V CA 1.659 64.043 62.300 0.140 0.000 1.035 112 V CB -0.973 30.968 31.823 0.195 0.000 0.658 112 V HN 0.277 nan 8.190 nan 0.000 0.452 113 A N 0.138 123.057 122.820 0.164 0.000 1.902 113 A HA -0.265 4.096 4.320 0.069 0.000 0.217 113 A C 2.201 179.706 177.584 -0.132 0.000 1.181 113 A CA 2.138 54.146 52.037 -0.049 0.000 0.623 113 A CB -0.484 18.532 19.000 0.027 0.000 0.818 113 A HN 0.564 nan 8.150 nan 0.000 0.443 114 E N 0.252 120.422 120.200 -0.050 0.000 2.047 114 E HA -0.208 4.183 4.350 0.069 0.000 0.191 114 E C 1.963 178.531 176.600 -0.055 0.000 0.987 114 E CA 1.777 58.144 56.400 -0.056 0.000 0.799 114 E CB -0.358 29.325 29.700 -0.028 0.000 0.752 114 E HN 0.696 nan 8.360 nan 0.000 0.449 115 E N -0.630 119.554 120.200 -0.027 0.000 2.110 115 E HA -0.159 4.232 4.350 0.069 0.000 0.193 115 E C 1.607 178.186 176.600 -0.035 0.000 0.988 115 E CA 1.330 57.720 56.400 -0.017 0.000 0.804 115 E CB -0.059 29.648 29.700 0.012 0.000 0.745 115 E HN 0.365 nan 8.360 nan 0.000 0.458 116 M N -0.813 118.748 119.600 -0.064 0.000 2.428 116 M HA 0.195 4.716 4.480 0.069 0.000 0.239 116 M C 0.943 177.129 176.300 -0.190 0.000 1.121 116 M CA 0.568 55.808 55.300 -0.101 0.000 1.019 116 M CB 1.100 33.664 32.600 -0.060 0.000 1.485 116 M HN 0.246 nan 8.290 nan 0.000 0.484 117 G N 2.106 110.793 108.800 -0.189 0.000 2.246 117 G HA2 -0.210 3.791 3.960 0.069 0.000 0.273 117 G HA3 -0.210 3.791 3.960 0.069 0.000 0.273 117 G C -0.068 174.666 174.900 -0.276 0.000 1.055 117 G CA 0.022 45.009 45.100 -0.187 0.000 0.851 117 G HN 0.358 nan 8.290 nan 0.000 0.500 118 R N -0.620 119.610 120.500 -0.450 0.000 3.076 118 R HA 0.747 5.128 4.340 0.069 0.000 0.239 118 R C -0.005 176.082 176.300 -0.355 0.000 1.392 118 R CA -0.753 55.013 56.100 -0.556 0.000 1.044 118 R CB 0.700 30.202 30.300 -1.330 0.000 1.389 118 R HN 0.426 nan 8.270 nan 0.000 0.498 119 E N 0.097 120.185 120.200 -0.187 0.000 2.277 119 E HA 0.486 4.877 4.350 0.069 0.000 0.266 119 E C -0.981 175.720 176.600 0.168 0.000 0.901 119 E CA -0.954 55.436 56.400 -0.017 0.000 0.782 119 E CB 2.824 32.528 29.700 0.006 0.000 1.228 119 E HN 0.028 nan 8.360 nan 0.000 0.424 120 V N 2.564 122.531 119.914 0.088 0.000 2.513 120 V HA 0.399 4.560 4.120 0.069 0.000 0.299 120 V C -0.962 175.143 176.094 0.019 0.000 1.035 120 V CA -0.546 61.833 62.300 0.131 0.000 0.889 120 V CB 0.897 32.754 31.823 0.057 0.000 0.988 120 V HN 0.529 nan 8.190 nan 0.000 0.440 121 F N 4.387 124.307 119.950 -0.050 0.000 2.458 121 F HA 0.574 5.140 4.527 0.066 0.000 0.336 121 F C -0.189 175.542 175.800 -0.114 0.000 1.114 121 F CA -0.633 57.318 58.000 -0.082 0.000 0.987 121 F CB 1.859 40.845 39.000 -0.024 0.000 1.130 121 F HN 0.301 nan 8.300 nan 0.000 0.458 122 L N 5.681 126.851 121.223 -0.089 0.000 2.257 122 L HA 0.483 4.864 4.340 0.069 0.000 0.290 122 L C -1.049 175.874 176.870 0.088 0.000 1.044 122 L CA -0.693 54.120 54.840 -0.045 0.000 0.810 122 L CB 0.889 42.851 42.059 -0.162 0.000 1.193 122 L HN 0.517 nan 8.230 nan 0.000 0.425 123 L N 5.591 126.862 121.223 0.081 0.000 2.315 123 L HA 0.399 4.780 4.340 0.069 0.000 0.283 123 L C 0.960 177.940 176.870 0.183 0.000 1.089 123 L CA 0.769 55.665 54.840 0.095 0.000 0.833 123 L CB 0.771 42.787 42.059 -0.071 0.000 1.170 123 L HN 0.943 nan 8.230 nan 0.000 0.442 124 T N 1.127 115.803 114.554 0.203 0.000 3.412 124 T HA 0.196 4.587 4.350 0.069 0.000 0.193 124 T C 0.483 175.303 174.700 0.201 0.000 0.810 124 T CA -0.091 62.133 62.100 0.207 0.000 1.910 124 T CB -0.343 68.630 68.868 0.176 0.000 1.974 124 T HN 0.576 nan 8.240 nan 0.000 0.443 125 E N 0.317 120.605 120.200 0.146 0.000 2.277 125 E HA 0.457 4.849 4.350 0.069 0.000 0.274 125 E C -0.713 175.971 176.600 0.140 0.000 1.022 125 E CA -0.504 55.972 56.400 0.126 0.000 0.853 125 E CB 0.958 30.697 29.700 0.065 0.000 1.086 125 E HN 0.416 nan 8.360 nan 0.000 0.397 126 M N 1.535 121.231 119.600 0.160 0.000 2.471 126 M HA 0.127 4.648 4.480 0.069 0.000 0.309 126 M C 1.202 177.589 176.300 0.145 0.000 1.186 126 M CA -0.356 55.070 55.300 0.211 0.000 1.008 126 M CB 1.634 34.474 32.600 0.398 0.000 1.551 126 M HN 0.644 nan 8.290 nan 0.000 0.477 127 S N -1.054 114.764 115.700 0.196 0.000 2.501 127 S HA -0.002 4.509 4.470 0.069 0.000 0.220 127 S C 0.599 175.275 174.600 0.126 0.000 0.997 127 S CA -0.057 58.219 58.200 0.127 0.000 0.919 127 S CB -0.483 62.783 63.200 0.111 0.000 0.778 127 S HN 0.767 nan 8.310 nan 0.000 0.523 128 H N 0.850 119.943 119.070 0.038 0.000 2.547 128 H HA 0.428 5.026 4.556 0.069 0.000 0.362 128 H C -2.355 172.982 175.328 0.015 0.000 1.181 128 H CA -1.931 54.134 56.048 0.028 0.000 1.376 128 H CB -0.322 29.463 29.762 0.038 0.000 1.488 128 H HN -0.091 nan 8.280 nan 0.000 0.583 129 P HA -0.127 nan 4.420 nan 0.000 0.216 129 P C 1.739 178.903 177.300 -0.226 0.000 1.153 129 P CA 2.434 65.466 63.100 -0.114 0.000 0.858 129 P CB -0.390 31.295 31.700 -0.025 0.000 0.789 130 G N -0.141 108.520 108.800 -0.231 0.000 2.479 130 G HA2 -0.245 3.756 3.960 0.069 0.000 0.220 130 G HA3 -0.245 3.756 3.960 0.069 0.000 0.220 130 G C 1.578 176.262 174.900 -0.360 0.000 1.115 130 G CA 0.757 45.739 45.100 -0.196 0.000 0.757 130 G HN 0.354 nan 8.290 nan 0.000 0.560 131 A N 0.725 123.106 122.820 -0.733 0.000 2.070 131 A HA -0.017 4.345 4.320 0.069 0.000 0.220 131 A C 2.087 179.543 177.584 -0.213 0.000 1.159 131 A CA 1.679 53.474 52.037 -0.404 0.000 0.656 131 A CB -0.270 18.510 19.000 -0.368 0.000 0.800 131 A HN 0.496 nan 8.150 nan 0.000 0.453 132 E N -0.723 119.342 120.200 -0.225 0.000 2.274 132 E HA -0.098 4.293 4.350 0.069 0.000 0.194 132 E C 1.900 178.363 176.600 -0.229 0.000 0.996 132 E CA 0.850 57.144 56.400 -0.177 0.000 0.840 132 E CB -0.214 29.395 29.700 -0.152 0.000 0.772 132 E HN 0.693 nan 8.360 nan 0.000 0.491 133 M N -0.660 118.739 119.600 -0.334 0.000 2.099 133 M HA -0.116 4.405 4.480 0.069 0.000 0.262 133 M C 1.120 176.927 176.300 -0.821 0.000 1.067 133 M CA 1.751 56.663 55.300 -0.647 0.000 1.124 133 M CB 0.047 32.134 32.600 -0.855 0.000 1.353 133 M HN 0.132 nan 8.290 nan 0.000 0.410 134 F N -2.023 117.874 119.950 -0.089 0.000 2.671 134 F HA 0.256 4.785 4.527 0.003 0.000 0.303 134 F C 1.772 177.520 175.800 -0.087 0.000 0.935 134 F CA -0.342 57.602 58.000 -0.094 0.000 1.136 134 F CB -0.296 38.621 39.000 -0.138 0.000 0.929 134 F HN -0.121 nan 8.300 nan 0.000 0.659 135 I N 0.511 121.131 120.570 0.083 0.000 2.202 135 I HA -0.291 3.920 4.170 0.069 0.000 0.242 135 I C 2.572 178.721 176.117 0.053 0.000 1.091 135 I CA 1.601 62.938 61.300 0.062 0.000 1.368 135 I CB -0.415 37.630 38.000 0.075 0.000 1.058 135 I HN 0.241 nan 8.210 nan 0.000 0.410 136 Q N 1.051 120.855 119.800 0.006 0.000 2.077 136 Q HA -0.219 4.163 4.340 0.069 0.000 0.206 136 Q C 2.190 178.194 176.000 0.008 0.000 0.989 136 Q CA 2.130 57.930 55.803 -0.004 0.000 0.853 136 Q CB -0.372 28.340 28.738 -0.043 0.000 0.907 136 Q HN 0.576 nan 8.270 nan 0.000 0.418 137 G N -0.643 108.162 108.800 0.009 0.000 2.498 137 G HA2 -0.113 3.888 3.960 0.069 0.000 0.219 137 G HA3 -0.113 3.888 3.960 0.069 0.000 0.219 137 G C 1.126 176.049 174.900 0.038 0.000 1.119 137 G CA 0.733 45.844 45.100 0.018 0.000 0.766 137 G HN 0.471 nan 8.290 nan 0.000 0.552 138 A N -0.002 122.853 122.820 0.058 0.000 2.288 138 A HA 0.701 5.062 4.320 0.069 0.000 0.216 138 A C 2.472 180.105 177.584 0.081 0.000 1.199 138 A CA 1.198 53.279 52.037 0.074 0.000 0.891 138 A CB -0.109 18.949 19.000 0.097 0.000 0.923 138 A HN 0.484 nan 8.150 nan 0.000 0.500 139 A N 1.014 123.878 122.820 0.074 0.000 1.892 139 A HA -0.243 4.118 4.320 0.069 0.000 0.218 139 A C 1.687 179.305 177.584 0.057 0.000 1.188 139 A CA 2.150 54.234 52.037 0.078 0.000 0.631 139 A CB -0.566 18.470 19.000 0.060 0.000 0.822 139 A HN 0.409 nan 8.150 nan 0.000 0.447 140 D N -0.912 119.506 120.400 0.030 0.000 2.117 140 D HA -0.140 4.541 4.640 0.069 0.000 0.197 140 D C 1.914 178.230 176.300 0.026 0.000 0.987 140 D CA 1.493 55.500 54.000 0.012 0.000 0.829 140 D CB -0.346 40.452 40.800 -0.002 0.000 0.961 140 D HN 0.733 nan 8.370 nan 0.000 0.460 141 E N 0.033 120.257 120.200 0.040 0.000 2.106 141 E HA -0.094 4.297 4.350 0.069 0.000 0.192 141 E C 2.239 178.881 176.600 0.069 0.000 0.984 141 E CA 0.353 56.781 56.400 0.048 0.000 0.806 141 E CB -0.001 29.728 29.700 0.049 0.000 0.750 141 E HN 0.232 nan 8.360 nan 0.000 0.458 142 I N 0.857 121.482 120.570 0.091 0.000 2.226 142 I HA -0.269 3.942 4.170 0.069 0.000 0.245 142 I C 2.524 178.722 176.117 0.135 0.000 1.100 142 I CA 1.030 62.404 61.300 0.122 0.000 1.374 142 I CB -0.289 37.806 38.000 0.158 0.000 1.057 142 I HN 0.170 nan 8.210 nan 0.000 0.413 143 A N 0.611 123.498 122.820 0.112 0.000 1.902 143 A HA -0.238 4.123 4.320 0.069 0.000 0.217 143 A C 2.418 180.048 177.584 0.078 0.000 1.181 143 A CA 1.678 53.775 52.037 0.100 0.000 0.623 143 A CB -0.607 18.385 19.000 -0.013 0.000 0.818 143 A HN 0.325 nan 8.150 nan 0.000 0.443 144 R N -0.891 119.636 120.500 0.046 0.000 2.096 144 R HA -0.105 4.276 4.340 0.069 0.000 0.235 144 R C 2.246 178.585 176.300 0.066 0.000 1.127 144 R CA 1.673 57.796 56.100 0.037 0.000 0.968 144 R CB -0.313 30.002 30.300 0.024 0.000 0.861 144 R HN 0.645 nan 8.270 nan 0.000 0.440 145 M N -0.364 119.284 119.600 0.080 0.000 2.117 145 M HA -0.088 4.433 4.480 0.069 0.000 0.262 145 M C 1.942 178.303 176.300 0.101 0.000 1.065 145 M CA 2.241 57.588 55.300 0.079 0.000 1.114 145 M CB -0.363 32.284 32.600 0.078 0.000 1.361 145 M HN 0.297 nan 8.290 nan 0.000 0.408 146 G N -0.168 108.728 108.800 0.159 0.000 2.440 146 G HA2 -0.183 3.818 3.960 0.069 0.000 0.218 146 G HA3 -0.183 3.818 3.960 0.069 0.000 0.218 146 G C 1.328 176.355 174.900 0.212 0.000 1.154 146 G CA 1.135 46.357 45.100 0.203 0.000 0.767 146 G HN 0.415 nan 8.290 nan 0.000 0.552 147 V N 1.203 121.245 119.914 0.213 0.000 2.343 147 V HA -0.178 3.983 4.120 0.069 0.000 0.247 147 V C 2.441 178.588 176.094 0.090 0.000 1.051 147 V CA 2.304 64.695 62.300 0.151 0.000 1.036 147 V CB -0.474 31.392 31.823 0.072 0.000 0.654 147 V HN 0.448 nan 8.190 nan 0.000 0.451 148 D N -0.153 120.289 120.400 0.070 0.000 2.178 148 D HA -0.129 4.552 4.640 0.069 0.000 0.201 148 D C 1.839 178.164 176.300 0.042 0.000 0.980 148 D CA 1.075 55.103 54.000 0.047 0.000 0.842 148 D CB -0.114 40.710 40.800 0.041 0.000 0.948 148 D HN 0.415 nan 8.370 nan 0.000 0.472 149 L N -1.248 120.004 121.223 0.048 0.000 2.554 149 L HA 0.239 4.620 4.340 0.069 0.000 0.226 149 L C 1.655 178.538 176.870 0.022 0.000 1.137 149 L CA 0.537 55.395 54.840 0.031 0.000 0.863 149 L CB -0.008 42.068 42.059 0.027 0.000 0.985 149 L HN 0.317 nan 8.230 nan 0.000 0.451 150 G N -0.131 108.690 108.800 0.035 0.000 2.141 150 G HA2 -0.235 3.766 3.960 0.069 0.000 0.231 150 G HA3 -0.235 3.766 3.960 0.069 0.000 0.231 150 G C 0.247 175.148 174.900 0.002 0.000 0.984 150 G CA -0.065 45.049 45.100 0.022 0.000 0.660 150 G HN 0.062 nan 8.290 nan 0.000 0.525 151 V N 0.564 120.474 119.914 -0.008 0.000 2.599 151 V HA 0.216 4.378 4.120 0.069 0.000 0.300 151 V C 1.458 177.495 176.094 -0.096 0.000 1.034 151 V CA 1.398 63.613 62.300 -0.143 0.000 1.115 151 V CB 1.341 32.982 31.823 -0.303 0.000 0.934 151 V HN 0.443 nan 8.190 nan 0.000 0.485 152 K N 2.355 122.647 120.400 -0.180 0.000 2.391 152 K HA 0.246 4.607 4.320 0.069 0.000 0.197 152 K C 0.070 176.620 176.600 -0.084 0.000 1.087 152 K CA -0.026 56.240 56.287 -0.035 0.000 1.012 152 K CB 0.438 32.904 32.500 -0.057 0.000 0.925 152 K HN 0.598 nan 8.250 nan 0.000 0.547 153 N N 0.607 119.026 118.700 -0.469 0.000 2.342 153 N HA 0.307 5.088 4.740 0.069 0.000 0.293 153 N C -1.249 173.863 175.510 -0.663 0.000 1.026 153 N CA -0.299 52.391 53.050 -0.599 0.000 0.857 153 N CB 1.429 39.016 38.487 -1.500 0.000 1.256 153 N HN -0.071 nan 8.380 nan 0.000 0.484 154 Y N -0.583 119.679 120.300 -0.063 0.000 2.609 154 Y HA 0.544 5.133 4.550 0.064 0.000 0.342 154 Y C -0.220 175.781 175.900 0.167 0.000 1.058 154 Y CA -1.030 57.112 58.100 0.069 0.000 1.055 154 Y CB 1.866 40.343 38.460 0.029 0.000 1.292 154 Y HN 0.068 nan 8.280 nan 0.000 0.476 155 V N 1.289 121.385 119.914 0.303 0.000 2.531 155 V HA 0.888 5.049 4.120 0.069 0.000 0.301 155 V C -0.149 176.038 176.094 0.155 0.000 1.034 155 V CA -0.580 61.840 62.300 0.200 0.000 0.865 155 V CB 1.444 33.354 31.823 0.145 0.000 0.995 155 V HN 0.927 nan 8.190 nan 0.000 0.424 156 G N 4.160 113.025 108.800 0.108 0.000 2.619 156 G HA2 0.775 4.776 3.960 0.069 0.000 0.296 156 G HA3 0.775 4.776 3.960 0.069 0.000 0.296 156 G C -3.246 171.693 174.900 0.065 0.000 1.334 156 G CA -1.613 43.535 45.100 0.080 0.000 0.934 156 G HN 0.490 nan 8.290 nan 0.000 0.476 157 P HA 0.131 nan 4.420 nan 0.000 0.282 157 P C 0.881 178.209 177.300 0.046 0.000 1.262 157 P CA -0.117 63.015 63.100 0.053 0.000 0.773 157 P CB 1.789 33.517 31.700 0.047 0.000 0.879 158 S N 1.773 117.503 115.700 0.050 0.000 2.461 158 S HA -0.101 4.410 4.470 0.069 0.000 0.228 158 S C 1.565 176.192 174.600 0.045 0.000 1.005 158 S CA 1.358 59.590 58.200 0.053 0.000 0.942 158 S CB -1.558 61.668 63.200 0.043 0.000 0.776 158 S HN 0.547 nan 8.310 nan 0.000 0.514 159 T N -0.094 114.481 114.554 0.036 0.000 3.072 159 T HA 0.127 4.518 4.350 0.069 0.000 0.266 159 T C 0.838 175.547 174.700 0.016 0.000 1.127 159 T CA 0.178 62.294 62.100 0.026 0.000 1.107 159 T CB -0.375 68.508 68.868 0.026 0.000 0.910 159 T HN 0.397 nan 8.240 nan 0.000 0.513 160 R N 1.084 121.592 120.500 0.014 0.000 2.585 160 R HA 0.274 4.655 4.340 0.069 0.000 0.278 160 R C -2.501 173.793 176.300 -0.010 0.000 1.663 160 R CA -1.822 54.276 56.100 -0.003 0.000 1.592 160 R CB 1.349 31.637 30.300 -0.019 0.000 1.200 160 R HN 0.145 nan 8.270 nan 0.000 0.611 161 P HA -0.301 nan 4.420 nan 0.000 0.216 161 P C 1.380 178.617 177.300 -0.106 0.000 1.154 161 P CA 1.403 64.530 63.100 0.045 0.000 0.865 161 P CB 0.306 32.078 31.700 0.120 0.000 0.789 162 E N -0.179 119.969 120.200 -0.087 0.000 2.110 162 E HA -0.209 4.182 4.350 0.069 0.000 0.193 162 E C 1.826 178.319 176.600 -0.178 0.000 0.988 162 E CA 1.344 57.663 56.400 -0.135 0.000 0.804 162 E CB -0.822 28.834 29.700 -0.073 0.000 0.745 162 E HN 0.182 nan 8.360 nan 0.000 0.458 163 R N 0.344 120.767 120.500 -0.128 0.000 2.090 163 R HA 0.041 4.423 4.340 0.069 0.000 0.228 163 R C 2.532 178.740 176.300 -0.153 0.000 1.110 163 R CA 0.689 56.721 56.100 -0.114 0.000 0.973 163 R CB -1.074 29.188 30.300 -0.063 0.000 0.869 163 R HN 0.249 nan 8.270 nan 0.000 0.440 164 L N 0.984 122.106 121.223 -0.169 0.000 2.083 164 L HA -0.090 4.291 4.340 0.069 0.000 0.209 164 L C 2.400 179.033 176.870 -0.396 0.000 1.083 164 L CA 1.736 56.471 54.840 -0.175 0.000 0.752 164 L CB -0.729 41.298 42.059 -0.052 0.000 0.899 164 L HN 0.096 nan 8.230 nan 0.000 0.433 165 S N -0.878 114.359 115.700 -0.772 0.000 2.368 165 S HA -0.246 4.265 4.470 0.069 0.000 0.225 165 S C 2.278 176.604 174.600 -0.456 0.000 1.030 165 S CA 1.376 58.918 58.200 -1.096 0.000 0.999 165 S CB -0.322 62.166 63.200 -1.186 0.000 0.844 165 S HN 0.486 nan 8.310 nan 0.000 0.459 166 R N 0.910 121.227 120.500 -0.304 0.000 2.092 166 R HA 0.051 4.432 4.340 0.069 0.000 0.231 166 R C 2.174 178.382 176.300 -0.152 0.000 1.119 166 R CA 1.550 57.542 56.100 -0.180 0.000 0.970 166 R CB -1.207 29.015 30.300 -0.131 0.000 0.864 166 R HN 0.487 nan 8.270 nan 0.000 0.440 167 L N 0.635 121.765 121.223 -0.154 0.000 2.046 167 L HA -0.076 4.305 4.340 0.069 0.000 0.208 167 L C 2.252 179.024 176.870 -0.163 0.000 1.077 167 L CA 2.063 56.820 54.840 -0.137 0.000 0.747 167 L CB -0.728 41.271 42.059 -0.099 0.000 0.896 167 L HN 0.159 nan 8.230 nan 0.000 0.432 168 R N 0.335 120.750 120.500 -0.141 0.000 2.081 168 R HA -0.164 4.217 4.340 0.069 0.000 0.235 168 R C 2.067 178.314 176.300 -0.088 0.000 1.131 168 R CA 2.065 58.111 56.100 -0.090 0.000 0.960 168 R CB -0.634 29.668 30.300 0.004 0.000 0.856 168 R HN 0.615 nan 8.270 nan 0.000 0.436 169 E N -0.080 120.064 120.200 -0.093 0.000 2.051 169 E HA -0.173 4.218 4.350 0.069 0.000 0.192 169 E C 2.097 178.649 176.600 -0.080 0.000 0.991 169 E CA 1.702 58.061 56.400 -0.068 0.000 0.799 169 E CB -0.243 29.416 29.700 -0.068 0.000 0.748 169 E HN 0.377 nan 8.360 nan 0.000 0.449 170 I N 1.574 122.080 120.570 -0.106 0.000 2.163 170 I HA -0.255 3.956 4.170 0.069 0.000 0.243 170 I C 2.650 178.680 176.117 -0.145 0.000 1.085 170 I CA 1.172 62.406 61.300 -0.109 0.000 1.347 170 I CB -0.422 37.511 38.000 -0.113 0.000 1.044 170 I HN 0.204 nan 8.210 nan 0.000 0.408 171 I N -1.076 119.350 120.570 -0.240 0.000 3.059 171 I HA 0.301 4.513 4.170 0.069 0.000 0.270 171 I C 1.047 177.080 176.117 -0.140 0.000 1.238 171 I CA 0.444 61.556 61.300 -0.314 0.000 1.478 171 I CB -0.818 36.750 38.000 -0.721 0.000 1.097 171 I HN 0.255 nan 8.210 nan 0.000 0.455 172 G N 1.701 110.447 108.800 -0.090 0.000 2.758 172 G HA2 -0.197 3.804 3.960 0.069 0.000 0.686 172 G HA3 -0.197 3.804 3.960 0.069 0.000 0.686 172 G C 0.030 174.926 174.900 -0.007 0.000 1.389 172 G CA -0.061 45.019 45.100 -0.032 0.000 0.845 172 G HN 0.274 nan 8.290 nan 0.000 0.572 173 Q N -0.085 119.724 119.800 0.015 0.000 2.291 173 Q HA -0.028 4.353 4.340 0.069 0.000 0.205 173 Q C 1.896 177.928 176.000 0.053 0.000 0.970 173 Q CA 1.844 57.668 55.803 0.035 0.000 0.876 173 Q CB -0.082 28.677 28.738 0.035 0.000 0.935 173 Q HN 0.690 nan 8.270 nan 0.000 0.455 174 D N 0.480 120.909 120.400 0.050 0.000 2.234 174 D HA -0.002 4.679 4.640 0.069 0.000 0.205 174 D C 0.306 176.666 176.300 0.100 0.000 0.962 174 D CA 0.331 54.370 54.000 0.065 0.000 0.855 174 D CB 0.134 40.962 40.800 0.047 0.000 0.951 174 D HN -0.014 nan 8.370 nan 0.000 0.500 175 S N 0.109 115.872 115.700 0.105 0.000 2.584 175 S HA 0.152 4.663 4.470 0.069 0.000 0.270 175 S C -0.111 174.631 174.600 0.236 0.000 1.346 175 S CA -0.491 57.816 58.200 0.178 0.000 1.018 175 S CB 0.620 63.921 63.200 0.168 0.000 0.899 175 S HN 0.060 nan 8.310 nan 0.000 0.542 176 F N 2.389 122.391 119.950 0.086 0.000 2.408 176 F HA 0.623 5.191 4.527 0.069 0.000 0.344 176 F C -0.672 175.216 175.800 0.146 0.000 1.112 176 F CA -1.159 56.884 58.000 0.073 0.000 1.096 176 F CB 0.823 39.819 39.000 -0.006 0.000 1.129 176 F HN 0.319 nan 8.300 nan 0.000 0.486 177 L N 8.555 129.583 121.223 -0.326 0.000 2.409 177 L HA 0.617 4.998 4.340 0.069 0.000 0.272 177 L C -1.149 175.548 176.870 -0.288 0.000 0.980 177 L CA -0.659 54.090 54.840 -0.151 0.000 0.826 177 L CB 1.415 43.452 42.059 -0.037 0.000 1.268 177 L HN 0.560 nan 8.230 nan 0.000 0.407 178 I N 0.936 121.454 120.570 -0.086 0.000 2.693 178 I HA 0.825 5.037 4.170 0.069 0.000 0.303 178 I C -0.638 175.484 176.117 0.009 0.000 1.025 178 I CA -0.543 60.715 61.300 -0.070 0.000 1.086 178 I CB 2.166 40.164 38.000 -0.003 0.000 1.268 178 I HN 0.615 nan 8.210 nan 0.000 0.440 179 S N 5.903 121.604 115.700 0.001 0.000 2.672 179 S HA 0.666 5.177 4.470 0.069 0.000 0.291 179 S C -2.811 171.803 174.600 0.023 0.000 1.145 179 S CA -1.126 57.090 58.200 0.026 0.000 1.013 179 S CB 1.826 65.048 63.200 0.037 0.000 1.017 179 S HN 0.667 nan 8.310 nan 0.000 0.487 180 P HA 0.600 nan 4.420 nan 0.000 0.286 180 P C 0.451 177.772 177.300 0.036 0.000 1.292 180 P CA 0.012 63.128 63.100 0.028 0.000 0.842 180 P CB 1.262 32.980 31.700 0.030 0.000 1.207 181 G N -1.423 107.395 108.800 0.030 0.000 2.163 181 G HA2 -0.142 3.859 3.960 0.069 0.000 0.213 181 G HA3 -0.142 3.859 3.960 0.069 0.000 0.213 181 G C -0.292 174.618 174.900 0.016 0.000 0.991 181 G CA -0.220 44.899 45.100 0.031 0.000 0.653 181 G HN 0.477 nan 8.290 nan 0.000 0.518 182 V N 0.798 120.716 119.914 0.008 0.000 2.498 182 V HA 0.667 4.828 4.120 0.069 0.000 0.279 182 V C 1.546 177.629 176.094 -0.018 0.000 1.048 182 V CA 1.261 63.560 62.300 -0.003 0.000 0.967 182 V CB 0.551 32.371 31.823 -0.004 0.000 0.988 182 V HN 1.962 nan 8.190 nan 0.000 0.473 183 G N 4.934 113.721 108.800 -0.021 0.000 3.226 183 G HA2 -0.203 3.798 3.960 0.069 0.000 0.270 183 G HA3 -0.203 3.798 3.960 0.069 0.000 0.270 183 G C 1.160 176.039 174.900 -0.035 0.000 1.592 183 G CA 0.322 45.401 45.100 -0.035 0.000 1.055 183 G HN 1.336 nan 8.290 nan 0.000 0.582 184 A N -0.095 122.695 122.820 -0.049 0.000 1.948 184 A HA -0.053 4.308 4.320 0.069 0.000 0.220 184 A C 2.210 179.783 177.584 -0.019 0.000 1.177 184 A CA 2.627 54.638 52.037 -0.044 0.000 0.636 184 A CB -0.550 18.411 19.000 -0.066 0.000 0.815 184 A HN 0.766 nan 8.150 nan 0.000 0.449 185 Q N -2.230 117.566 119.800 -0.007 0.000 2.403 185 Q HA 0.274 4.655 4.340 0.069 0.000 0.203 185 Q C 1.226 177.231 176.000 0.009 0.000 0.932 185 Q CA 0.435 56.244 55.803 0.010 0.000 0.945 185 Q CB 0.235 28.988 28.738 0.026 0.000 1.045 185 Q HN 0.902 nan 8.270 nan 0.000 0.511 186 G N 0.108 108.908 108.800 0.000 0.000 2.218 186 G HA2 -0.208 3.793 3.960 0.069 0.000 0.216 186 G HA3 -0.208 3.793 3.960 0.069 0.000 0.216 186 G C 0.405 175.307 174.900 0.004 0.000 0.994 186 G CA -0.473 44.627 45.100 0.001 0.000 0.637 186 G HN 0.505 nan 8.290 nan 0.000 0.505 187 G N 0.199 109.004 108.800 0.008 0.000 2.441 187 G HA2 0.438 4.439 3.960 0.069 0.000 0.243 187 G HA3 0.438 4.439 3.960 0.069 0.000 0.243 187 G C -0.422 174.481 174.900 0.005 0.000 1.281 187 G CA 0.712 45.820 45.100 0.013 0.000 0.854 187 G HN 0.441 nan 8.290 nan 0.000 0.560 188 D N 1.821 122.226 120.400 0.008 0.000 2.198 188 D HA 0.383 5.064 4.640 0.069 0.000 0.245 188 D C -1.316 174.981 176.300 -0.005 0.000 1.079 188 D CA -1.738 52.261 54.000 -0.002 0.000 0.854 188 D CB 2.079 42.878 40.800 -0.002 0.000 1.148 188 D HN 0.031 nan 8.370 nan 0.000 0.456 189 P HA -0.074 nan 4.420 nan 0.000 0.213 189 P C 1.322 178.607 177.300 -0.026 0.000 1.170 189 P CA 1.389 64.478 63.100 -0.019 0.000 0.902 189 P CB 0.060 31.745 31.700 -0.024 0.000 0.789 190 G N 0.005 108.786 108.800 -0.033 0.000 2.446 190 G HA2 -0.257 3.745 3.960 0.069 0.000 0.217 190 G HA3 -0.257 3.745 3.960 0.069 0.000 0.217 190 G C 1.504 176.362 174.900 -0.071 0.000 1.168 190 G CA 0.759 45.830 45.100 -0.048 0.000 0.771 190 G HN 0.202 nan 8.290 nan 0.000 0.551 191 E N 0.419 120.588 120.200 -0.052 0.000 2.110 191 E HA -0.088 4.303 4.350 0.069 0.000 0.193 191 E C 2.772 179.334 176.600 -0.063 0.000 0.988 191 E CA 1.372 57.735 56.400 -0.061 0.000 0.804 191 E CB -0.780 28.919 29.700 -0.001 0.000 0.745 191 E HN 0.365 nan 8.360 nan 0.000 0.458 192 T N 1.719 116.268 114.554 -0.008 0.000 2.821 192 T HA -0.044 4.348 4.350 0.069 0.000 0.267 192 T C 1.936 176.627 174.700 -0.015 0.000 1.046 192 T CA 0.580 62.704 62.100 0.040 0.000 1.139 192 T CB -0.126 68.764 68.868 0.037 0.000 0.871 192 T HN 0.109 nan 8.240 nan 0.000 0.454 193 L N 0.624 121.806 121.223 -0.068 0.000 2.622 193 L HA 0.074 4.455 4.340 0.069 0.000 0.233 193 L C 2.523 179.286 176.870 -0.179 0.000 1.156 193 L CA 0.542 55.330 54.840 -0.087 0.000 0.866 193 L CB -0.372 41.650 42.059 -0.062 0.000 0.980 193 L HN 0.179 nan 8.230 nan 0.000 0.448 194 R N -0.792 119.492 120.500 -0.360 0.000 2.148 194 R HA -0.061 4.320 4.340 0.069 0.000 0.223 194 R C 1.366 177.227 176.300 -0.731 0.000 1.088 194 R CA 1.221 56.932 56.100 -0.648 0.000 0.985 194 R CB 0.060 29.716 30.300 -1.074 0.000 0.880 194 R HN 0.286 nan 8.270 nan 0.000 0.451 195 F N -0.973 118.965 119.950 -0.021 0.000 2.640 195 F HA 0.371 4.942 4.527 0.073 0.000 0.285 195 F C 0.880 176.655 175.800 -0.042 0.000 1.031 195 F CA -0.668 57.316 58.000 -0.028 0.000 1.240 195 F CB -0.198 38.786 39.000 -0.027 0.000 1.011 195 F HN -0.189 nan 8.300 nan 0.000 0.656 196 A N 0.640 123.522 122.820 0.103 0.000 2.316 196 A HA 0.291 4.652 4.320 0.069 0.000 0.284 196 A C 0.849 178.398 177.584 -0.057 0.000 1.115 196 A CA -0.318 51.723 52.037 0.006 0.000 0.812 196 A CB 0.212 19.214 19.000 0.004 0.000 1.064 196 A HN 0.239 nan 8.150 nan 0.000 0.489 197 D N 0.451 120.757 120.400 -0.157 0.000 2.183 197 D HA 0.180 4.861 4.640 0.069 0.000 0.203 197 D C 0.675 176.921 176.300 -0.089 0.000 0.969 197 D CA 1.858 55.774 54.000 -0.139 0.000 0.842 197 D CB 0.272 40.880 40.800 -0.320 0.000 0.957 197 D HN 0.678 nan 8.370 nan 0.000 0.484 198 A N 0.473 123.206 122.820 -0.145 0.000 2.549 198 A HA 0.578 4.939 4.320 0.069 0.000 0.297 198 A C -0.759 176.803 177.584 -0.036 0.000 1.061 198 A CA -0.793 51.219 52.037 -0.041 0.000 0.690 198 A CB 1.244 20.260 19.000 0.027 0.000 1.287 198 A HN 0.106 nan 8.150 nan 0.000 0.402 199 I N -0.647 119.919 120.570 -0.006 0.000 2.498 199 I HA 0.717 4.929 4.170 0.069 0.000 0.301 199 I C -0.744 175.376 176.117 0.004 0.000 0.984 199 I CA -0.770 60.529 61.300 -0.002 0.000 1.204 199 I CB 1.419 39.418 38.000 -0.001 0.000 1.362 199 I HN 0.464 nan 8.210 nan 0.000 0.471 200 I N 5.494 126.065 120.570 0.003 0.000 2.336 200 I HA 0.453 4.664 4.170 0.069 0.000 0.292 200 I C -0.664 175.458 176.117 0.008 0.000 0.991 200 I CA -0.799 60.503 61.300 0.005 0.000 1.227 200 I CB 1.837 39.836 38.000 -0.002 0.000 1.366 200 I HN 0.356 nan 8.210 nan 0.000 0.466 201 V N 5.535 125.456 119.914 0.013 0.000 2.577 201 V HA 0.559 4.720 4.120 0.069 0.000 0.303 201 V C 0.457 176.564 176.094 0.021 0.000 1.042 201 V CA -0.322 61.979 62.300 0.001 0.000 0.872 201 V CB 1.407 33.221 31.823 -0.015 0.000 0.998 201 V HN 0.964 nan 8.190 nan 0.000 0.423 202 G N 3.048 111.843 108.800 -0.009 0.000 2.508 202 G HA2 0.130 4.131 3.960 0.069 0.000 0.217 202 G HA3 0.130 4.131 3.960 0.069 0.000 0.217 202 G C 1.066 175.678 174.900 -0.479 0.000 2.004 202 G CA -0.140 44.969 45.100 0.015 0.000 0.750 202 G HN 0.539 nan 8.290 nan 0.000 0.730 203 R N 0.600 120.644 120.500 -0.761 0.000 2.119 203 R HA -0.090 4.291 4.340 0.069 0.000 0.246 203 R C 2.834 178.840 176.300 -0.491 0.000 1.146 203 R CA 1.681 57.210 56.100 -0.951 0.000 0.962 203 R CB -0.444 29.564 30.300 -0.488 0.000 0.863 203 R HN 0.300 nan 8.270 nan 0.000 0.442 204 S N 0.275 115.810 115.700 -0.275 0.000 2.420 204 S HA -0.112 4.399 4.470 0.069 0.000 0.237 204 S C 1.779 176.296 174.600 -0.139 0.000 1.023 204 S CA 1.082 59.185 58.200 -0.162 0.000 0.991 204 S CB -0.075 63.061 63.200 -0.107 0.000 0.792 204 S HN 0.260 nan 8.310 nan 0.000 0.488 205 I N -0.323 120.156 120.570 -0.150 0.000 2.900 205 I HA -0.009 4.202 4.170 0.069 0.000 0.251 205 I C 2.063 178.177 176.117 -0.006 0.000 1.102 205 I CA 0.489 61.752 61.300 -0.061 0.000 1.457 205 I CB -0.353 37.643 38.000 -0.007 0.000 1.285 205 I HN 0.361 nan 8.210 nan 0.000 0.459 206 Y N 0.921 121.222 120.300 0.002 0.000 2.571 206 Y HA 0.114 4.705 4.550 0.068 0.000 0.294 206 Y C 1.629 177.536 175.900 0.012 0.000 1.141 206 Y CA 0.781 58.888 58.100 0.011 0.000 1.308 206 Y CB -0.862 37.611 38.460 0.022 0.000 1.002 206 Y HN 0.070 nan 8.280 nan 0.000 0.551 207 L N 0.425 121.631 121.223 -0.027 0.000 2.640 207 L HA 0.473 4.854 4.340 0.069 0.000 0.230 207 L C 1.249 178.120 176.870 0.002 0.000 1.123 207 L CA -0.179 54.673 54.840 0.021 0.000 0.900 207 L CB -0.204 41.812 42.059 -0.072 0.000 1.146 207 L HN 0.264 nan 8.230 nan 0.000 0.484 208 A N -0.042 122.770 122.820 -0.012 0.000 2.386 208 A HA 0.061 4.422 4.320 0.069 0.000 0.248 208 A C 0.739 178.329 177.584 0.011 0.000 1.082 208 A CA -0.283 51.746 52.037 -0.012 0.000 0.789 208 A CB 0.300 19.286 19.000 -0.025 0.000 1.025 208 A HN 0.137 nan 8.150 nan 0.000 0.490 209 D N 0.144 120.547 120.400 0.006 0.000 2.178 209 D HA -0.086 4.595 4.640 0.069 0.000 0.201 209 D C 0.164 176.473 176.300 0.015 0.000 0.980 209 D CA 1.536 55.544 54.000 0.013 0.000 0.842 209 D CB 0.119 40.923 40.800 0.007 0.000 0.948 209 D HN 0.501 nan 8.370 nan 0.000 0.472 210 N N -0.526 118.179 118.700 0.009 0.000 2.716 210 N HA 0.146 4.927 4.740 0.069 0.000 0.253 210 N C -2.250 173.263 175.510 0.006 0.000 1.170 210 N CA -1.787 51.271 53.050 0.012 0.000 0.807 210 N CB 1.770 40.262 38.487 0.008 0.000 1.183 210 N HN -0.268 nan 8.380 nan 0.000 0.524 211 P HA -0.124 nan 4.420 nan 0.000 0.216 211 P C 1.019 178.320 177.300 0.002 0.000 1.153 211 P CA 1.435 64.546 63.100 0.018 0.000 0.858 211 P CB 0.377 32.105 31.700 0.046 0.000 0.789 212 A N -0.151 122.689 122.820 0.034 0.000 1.902 212 A HA -0.132 4.229 4.320 0.069 0.000 0.217 212 A C 2.322 179.865 177.584 -0.069 0.000 1.181 212 A CA 2.156 54.235 52.037 0.070 0.000 0.623 212 A CB -1.595 17.508 19.000 0.171 0.000 0.818 212 A HN 0.207 nan 8.150 nan 0.000 0.443 213 A N -0.341 122.454 122.820 -0.042 0.000 1.969 213 A HA 0.227 4.589 4.320 0.069 0.000 0.218 213 A C 2.457 179.968 177.584 -0.121 0.000 1.169 213 A CA 1.866 53.857 52.037 -0.077 0.000 0.635 213 A CB -0.861 18.120 19.000 -0.032 0.000 0.810 213 A HN 0.985 nan 8.150 nan 0.000 0.445 214 A N -0.010 122.751 122.820 -0.097 0.000 1.873 214 A HA 0.190 4.551 4.320 0.069 0.000 0.215 214 A C 2.511 180.007 177.584 -0.147 0.000 1.186 214 A CA 1.990 53.968 52.037 -0.099 0.000 0.616 214 A CB -1.027 17.932 19.000 -0.069 0.000 0.823 214 A HN 0.998 nan 8.150 nan 0.000 0.442 215 A N -0.098 122.608 122.820 -0.191 0.000 1.902 215 A HA 0.160 4.521 4.320 0.069 0.000 0.217 215 A C 2.512 179.839 177.584 -0.429 0.000 1.181 215 A CA 2.129 54.012 52.037 -0.257 0.000 0.623 215 A CB -1.061 17.802 19.000 -0.229 0.000 0.818 215 A HN 1.077 nan 8.150 nan 0.000 0.443 216 A N -0.494 121.931 122.820 -0.659 0.000 1.933 216 A HA 0.103 4.464 4.320 0.069 0.000 0.218 216 A C 2.392 179.814 177.584 -0.270 0.000 1.175 216 A CA 1.965 53.625 52.037 -0.629 0.000 0.628 216 A CB -1.350 17.333 19.000 -0.527 0.000 0.814 216 A HN 0.730 nan 8.150 nan 0.000 0.444 217 G N -0.037 108.645 108.800 -0.196 0.000 2.418 217 G HA2 -0.171 3.830 3.960 0.069 0.000 0.217 217 G HA3 -0.171 3.830 3.960 0.069 0.000 0.217 217 G C 1.525 176.366 174.900 -0.098 0.000 1.158 217 G CA 1.093 46.124 45.100 -0.115 0.000 0.771 217 G HN 0.479 nan 8.290 nan 0.000 0.545 218 I N 0.525 121.029 120.570 -0.109 0.000 2.226 218 I HA -0.127 4.084 4.170 0.069 0.000 0.245 218 I C 2.639 178.715 176.117 -0.068 0.000 1.100 218 I CA 0.818 62.071 61.300 -0.079 0.000 1.374 218 I CB -0.167 37.788 38.000 -0.075 0.000 1.057 218 I HN 0.144 nan 8.210 nan 0.000 0.413 219 I N 0.468 120.985 120.570 -0.089 0.000 2.286 219 I HA -0.272 3.940 4.170 0.069 0.000 0.248 219 I C 2.570 178.666 176.117 -0.036 0.000 1.115 219 I CA 1.216 62.485 61.300 -0.052 0.000 1.392 219 I CB -0.315 37.655 38.000 -0.049 0.000 1.065 219 I HN 0.229 nan 8.210 nan 0.000 0.418 220 E N 1.319 121.490 120.200 -0.050 0.000 2.110 220 E HA -0.211 4.181 4.350 0.069 0.000 0.193 220 E C 2.185 178.769 176.600 -0.026 0.000 0.988 220 E CA 1.793 58.174 56.400 -0.031 0.000 0.804 220 E CB -0.181 29.497 29.700 -0.036 0.000 0.745 220 E HN 0.484 nan 8.360 nan 0.000 0.458 221 S N -0.030 115.650 115.700 -0.033 0.000 2.481 221 S HA -0.105 4.406 4.470 0.069 0.000 0.231 221 S C 1.694 176.278 174.600 -0.025 0.000 0.996 221 S CA 0.848 59.031 58.200 -0.029 0.000 0.942 221 S CB -0.629 62.552 63.200 -0.033 0.000 0.768 221 S HN 0.527 nan 8.310 nan 0.000 0.520 222 I N -2.866 117.690 120.570 -0.023 0.000 3.947 222 I HA 0.470 4.681 4.170 0.069 0.000 0.327 222 I C 1.434 177.544 176.117 -0.012 0.000 1.519 222 I CA -0.632 60.656 61.300 -0.020 0.000 1.122 222 I CB 0.172 38.160 38.000 -0.020 0.000 1.146 222 I HN 0.001 nan 8.210 nan 0.000 0.442 223 K N 1.875 122.270 120.400 -0.008 0.000 2.089 223 K HA -0.225 4.137 4.320 0.069 0.000 0.210 223 K C 1.063 177.663 176.600 0.000 0.000 1.048 223 K CA 2.457 58.744 56.287 0.000 0.000 0.926 223 K CB 0.008 32.509 32.500 0.001 0.000 0.714 223 K HN 0.380 nan 8.250 nan 0.000 0.448 224 D N 0.381 120.778 120.400 -0.006 0.000 2.348 224 D HA 0.008 4.690 4.640 0.069 0.000 0.216 224 D C 0.645 176.939 176.300 -0.010 0.000 0.970 224 D CA 0.605 54.600 54.000 -0.008 0.000 0.889 224 D CB 0.093 40.886 40.800 -0.012 0.000 0.912 224 D HN 0.211 nan 8.370 nan 0.000 0.524 225 L N 0.000 121.216 121.223 -0.011 0.000 2.949 225 L HA 0.000 4.381 4.340 0.069 0.000 0.249 225 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 225 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502