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 2bqx_1_A DATA FIRST_RESID 7 DATA SEQUENCE EVSHDADSLC VVIEISKHSN IKYELDKESG ALMVDRVLYG AQNYPANYGF DATA SEQUENCE VPNTLGSDGD PVDALVLSDV AFQAGSVVKA RLVGVLNMED ESGMDEKLIA DATA SEQUENCE LPIDKIDPTH SYVKDIDDLS KHTLDKIKHF FETYKDLEPN KWVKVKGFEN DATA SEQUENCE KESAIKVLEK AIKAYQ 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.541 176.600 -0.099 0.000 1.382 7 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 7 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 8 V N 1.504 121.339 119.914 -0.133 0.000 2.446 8 V HA 0.282 4.404 4.120 0.002 0.000 0.276 8 V C 0.476 176.409 176.094 -0.268 0.000 1.030 8 V CA -0.056 62.130 62.300 -0.189 0.000 1.033 8 V CB 1.279 32.968 31.823 -0.224 0.000 0.993 8 V HN 0.581 nan 8.190 nan 0.000 0.477 9 S N 3.595 119.188 115.700 -0.178 0.000 2.480 9 S HA 0.368 4.839 4.470 0.002 0.000 0.286 9 S C 0.453 175.023 174.600 -0.051 0.000 1.180 9 S CA -0.491 57.629 58.200 -0.132 0.000 1.075 9 S CB 0.225 63.384 63.200 -0.068 0.000 0.996 9 S HN 0.843 nan 8.310 nan 0.000 0.487 10 H N 2.009 121.060 119.070 -0.031 0.000 2.542 10 H HA 0.211 4.768 4.556 0.002 0.000 0.283 10 H C -0.422 174.893 175.328 -0.023 0.000 1.059 10 H CA -0.534 55.497 56.048 -0.028 0.000 1.162 10 H CB 0.390 30.141 29.762 -0.018 0.000 1.539 10 H HN 0.535 nan 8.280 nan 0.000 0.543 11 D N 0.754 121.203 120.400 0.081 0.000 2.417 11 D HA 0.028 4.669 4.640 0.002 0.000 0.250 11 D C 1.262 177.576 176.300 0.024 0.000 1.166 11 D CA 0.091 54.115 54.000 0.039 0.000 0.881 11 D CB 1.111 41.920 40.800 0.014 0.000 1.164 11 D HN 0.338 nan 8.370 nan 0.000 0.467 12 A N 4.246 127.076 122.820 0.016 0.000 2.032 12 A HA -0.184 4.138 4.320 0.002 0.000 0.221 12 A C 1.437 179.019 177.584 -0.003 0.000 1.165 12 A CA 1.350 53.389 52.037 0.003 0.000 0.645 12 A CB -0.040 18.960 19.000 0.000 0.000 0.807 12 A HN 0.635 nan 8.150 nan 0.000 0.453 13 D N -1.344 119.055 120.400 -0.003 0.000 2.368 13 D HA 0.199 4.840 4.640 0.002 0.000 0.218 13 D C 0.027 176.320 176.300 -0.012 0.000 1.112 13 D CA 0.671 54.667 54.000 -0.007 0.000 0.834 13 D CB 0.449 41.246 40.800 -0.005 0.000 0.953 13 D HN 0.228 nan 8.370 nan 0.000 0.505 14 S N 0.797 116.490 115.700 -0.012 0.000 2.753 14 S HA 0.147 4.619 4.470 0.002 0.000 0.147 14 S C -0.621 173.967 174.600 -0.021 0.000 0.980 14 S CA -0.639 57.548 58.200 -0.022 0.000 1.044 14 S CB -0.821 62.365 63.200 -0.023 0.000 1.715 14 S HN 0.243 nan 8.310 nan 0.000 0.515 15 L N -0.075 121.137 121.223 -0.019 0.000 2.343 15 L HA 0.844 5.185 4.340 0.002 0.000 0.275 15 L C 0.047 176.892 176.870 -0.042 0.000 1.056 15 L CA -0.801 54.036 54.840 -0.005 0.000 0.804 15 L CB 1.117 43.187 42.059 0.017 0.000 1.203 15 L HN 0.257 nan 8.230 nan 0.000 0.440 16 C N 2.873 122.144 119.300 -0.047 0.000 2.585 16 C HA 0.524 4.986 4.460 0.002 0.000 0.406 16 C C 0.486 175.396 174.990 -0.133 0.000 1.312 16 C CA -0.289 58.670 59.018 -0.099 0.000 1.924 16 C CB 0.313 27.988 27.740 -0.107 0.000 2.578 16 C HN 0.604 nan 8.230 nan 0.000 0.580 17 V N 4.980 124.784 119.914 -0.183 0.000 2.483 17 V HA 0.289 4.411 4.120 0.002 0.000 0.297 17 V C -0.175 175.725 176.094 -0.323 0.000 1.027 17 V CA -0.440 61.714 62.300 -0.243 0.000 0.855 17 V CB 1.685 33.403 31.823 -0.174 0.000 0.995 17 V HN 0.671 nan 8.190 nan 0.000 0.424 18 V N 6.203 125.786 119.914 -0.552 0.000 2.389 18 V HA 0.300 4.422 4.120 0.002 0.000 0.264 18 V C 0.316 176.180 176.094 -0.383 0.000 1.049 18 V CA -0.383 61.579 62.300 -0.564 0.000 0.932 18 V CB 1.028 32.247 31.823 -1.007 0.000 1.011 18 V HN 0.558 nan 8.190 nan 0.000 0.475 19 I N 5.075 125.540 120.570 -0.175 0.000 2.471 19 I HA 0.195 4.367 4.170 0.002 0.000 0.286 19 I C 1.159 177.298 176.117 0.036 0.000 1.079 19 I CA 0.580 61.861 61.300 -0.033 0.000 1.398 19 I CB 0.618 38.636 38.000 0.031 0.000 1.403 19 I HN 0.752 nan 8.210 nan 0.000 0.530 20 E N 5.349 125.631 120.200 0.136 0.000 2.485 20 E HA 0.338 4.689 4.350 0.002 0.000 0.213 20 E C -0.201 176.519 176.600 0.201 0.000 0.923 20 E CA 0.267 56.790 56.400 0.204 0.000 1.054 20 E CB 1.034 30.920 29.700 0.310 0.000 1.077 20 E HN 0.491 nan 8.360 nan 0.000 0.509 21 I N 0.660 121.306 120.570 0.125 0.000 2.499 21 I HA 0.197 4.368 4.170 0.002 0.000 0.288 21 I C -0.509 175.610 176.117 0.003 0.000 1.048 21 I CA -0.748 60.536 61.300 -0.027 0.000 1.062 21 I CB 2.224 39.943 38.000 -0.469 0.000 1.238 21 I HN -0.159 nan 8.210 nan 0.000 0.426 22 S N 5.168 120.887 115.700 0.031 0.000 2.562 22 S HA 0.250 4.722 4.470 0.002 0.000 0.275 22 S C -0.067 174.524 174.600 -0.015 0.000 1.281 22 S CA -0.528 57.690 58.200 0.030 0.000 1.045 22 S CB 0.836 64.073 63.200 0.062 0.000 0.962 22 S HN 0.576 nan 8.310 nan 0.000 0.503 23 K N 2.562 122.910 120.400 -0.087 0.000 2.527 23 K HA -0.072 4.249 4.320 0.002 0.000 0.278 23 K C 0.113 176.619 176.600 -0.157 0.000 0.981 23 K CA 0.555 56.709 56.287 -0.223 0.000 1.009 23 K CB 0.033 32.295 32.500 -0.397 0.000 0.895 23 K HN 0.905 nan 8.250 nan 0.000 0.493 24 H N -1.045 118.028 119.070 0.005 0.000 4.123 24 H HA -0.184 4.373 4.556 0.002 0.000 0.146 24 H C 0.141 175.505 175.328 0.060 0.000 0.800 24 H CA 1.161 57.219 56.048 0.016 0.000 1.256 24 H CB -1.540 28.225 29.762 0.004 0.000 0.848 24 H HN 0.563 nan 8.280 nan 0.000 0.462 25 S N 1.450 117.255 115.700 0.175 0.000 2.603 25 S HA 0.254 4.725 4.470 0.002 0.000 0.268 25 S C 1.312 176.055 174.600 0.237 0.000 1.317 25 S CA 0.092 58.395 58.200 0.171 0.000 1.012 25 S CB 0.715 63.997 63.200 0.136 0.000 0.926 25 S HN 0.556 nan 8.310 nan 0.000 0.539 26 N N 2.897 121.715 118.700 0.196 0.000 2.234 26 N HA 0.181 4.923 4.740 0.002 0.000 0.227 26 N C -0.643 174.972 175.510 0.175 0.000 1.151 26 N CA -0.113 53.076 53.050 0.233 0.000 0.865 26 N CB -0.188 38.396 38.487 0.162 0.000 1.066 26 N HN 0.499 nan 8.380 nan 0.000 0.515 27 I N 0.726 121.349 120.570 0.088 0.000 2.382 27 I HA 0.228 4.399 4.170 0.002 0.000 0.286 27 I C -0.125 175.867 176.117 -0.209 0.000 1.002 27 I CA -0.820 60.424 61.300 -0.094 0.000 1.135 27 I CB 1.759 39.633 38.000 -0.211 0.000 1.288 27 I HN -0.074 nan 8.210 nan 0.000 0.448 28 K N 6.780 127.066 120.400 -0.189 0.000 2.248 28 K HA 0.395 4.716 4.320 0.002 0.000 0.281 28 K C -1.414 175.032 176.600 -0.258 0.000 1.054 28 K CA -0.295 55.875 56.287 -0.196 0.000 0.903 28 K CB 0.756 33.229 32.500 -0.045 0.000 1.077 28 K HN 0.358 nan 8.250 nan 0.000 0.474 29 Y N 1.670 121.966 120.300 -0.007 0.000 2.519 29 Y HA 0.305 4.856 4.550 0.002 0.000 0.324 29 Y C -0.094 175.843 175.900 0.062 0.000 1.214 29 Y CA -0.527 57.593 58.100 0.033 0.000 1.260 29 Y CB 1.637 40.120 38.460 0.038 0.000 1.311 29 Y HN 0.595 nan 8.280 nan 0.000 0.505 30 E N 1.524 121.872 120.200 0.247 0.000 2.294 30 E HA 0.316 4.668 4.350 0.002 0.000 0.272 30 E C -2.081 174.620 176.600 0.167 0.000 0.896 30 E CA -0.868 55.642 56.400 0.184 0.000 0.802 30 E CB 1.298 31.065 29.700 0.112 0.000 1.267 30 E HN 0.565 nan 8.360 nan 0.000 0.406 31 L N 3.956 125.295 121.223 0.194 0.000 2.410 31 L HA 0.260 4.601 4.340 0.002 0.000 0.273 31 L C -0.446 176.474 176.870 0.083 0.000 1.152 31 L CA 0.311 55.250 54.840 0.165 0.000 0.855 31 L CB 0.919 43.145 42.059 0.279 0.000 1.129 31 L HN 0.534 nan 8.230 nan 0.000 0.463 32 D N 3.621 124.062 120.400 0.067 0.000 2.295 32 D HA 0.124 4.765 4.640 0.002 0.000 0.248 32 D C -0.159 176.160 176.300 0.031 0.000 1.154 32 D CA -0.268 53.753 54.000 0.035 0.000 0.857 32 D CB 0.779 41.601 40.800 0.038 0.000 1.117 32 D HN 0.523 nan 8.370 nan 0.000 0.468 33 K N 3.138 123.542 120.400 0.005 0.000 2.502 33 K HA 0.182 4.503 4.320 0.002 0.000 0.244 33 K C 0.230 176.843 176.600 0.022 0.000 1.249 33 K CA -0.069 56.226 56.287 0.014 0.000 1.193 33 K CB -0.149 32.341 32.500 -0.016 0.000 1.674 33 K HN 0.586 nan 8.250 nan 0.000 0.302 34 E N -0.462 119.755 120.200 0.028 0.000 1.974 34 E HA -0.113 4.238 4.350 0.002 0.000 0.196 34 E C 0.541 177.156 176.600 0.025 0.000 0.972 34 E CA 0.437 56.852 56.400 0.025 0.000 1.303 34 E CB -0.351 29.360 29.700 0.019 0.000 3.584 34 E HN 0.355 nan 8.360 nan 0.000 0.907 35 S N -0.279 115.438 115.700 0.028 0.000 2.679 35 S HA 0.446 4.917 4.470 0.002 0.000 0.258 35 S C 1.658 176.276 174.600 0.030 0.000 1.068 35 S CA 0.581 58.797 58.200 0.026 0.000 1.115 35 S CB 1.121 64.337 63.200 0.025 0.000 1.078 35 S HN 0.868 nan 8.310 nan 0.000 0.603 36 G N 1.664 110.488 108.800 0.039 0.000 2.155 36 G HA2 -0.125 3.836 3.960 0.002 0.000 0.257 36 G HA3 -0.125 3.836 3.960 0.002 0.000 0.257 36 G C 0.316 175.242 174.900 0.043 0.000 0.983 36 G CA 0.063 45.190 45.100 0.045 0.000 0.676 36 G HN 1.437 nan 8.290 nan 0.000 0.528 37 A N -0.305 122.541 122.820 0.043 0.000 2.409 37 A HA 0.655 4.977 4.320 0.002 0.000 0.262 37 A C 0.355 177.976 177.584 0.063 0.000 1.113 37 A CA -0.112 51.952 52.037 0.045 0.000 0.790 37 A CB 0.728 19.753 19.000 0.043 0.000 1.046 37 A HN 1.313 nan 8.150 nan 0.000 0.496 38 L N 4.928 126.185 121.223 0.057 0.000 2.312 38 L HA 0.309 4.650 4.340 0.002 0.000 0.287 38 L C -0.180 176.780 176.870 0.150 0.000 1.091 38 L CA 0.046 54.935 54.840 0.081 0.000 0.846 38 L CB 0.143 42.192 42.059 -0.017 0.000 1.219 38 L HN 0.631 nan 8.230 nan 0.000 0.439 39 M N 4.765 124.469 119.600 0.174 0.000 2.233 39 M HA 0.288 4.770 4.480 0.002 0.000 0.355 39 M C -0.245 176.186 176.300 0.218 0.000 1.191 39 M CA -0.594 54.805 55.300 0.166 0.000 1.101 39 M CB 1.283 33.944 32.600 0.101 0.000 1.592 39 M HN 0.116 nan 8.290 nan 0.000 0.461 40 V N 3.208 123.214 119.914 0.153 0.000 2.439 40 V HA -0.013 4.109 4.120 0.002 0.000 0.271 40 V C 0.870 176.948 176.094 -0.028 0.000 1.040 40 V CA 0.314 62.608 62.300 -0.010 0.000 1.002 40 V CB 0.541 32.353 31.823 -0.019 0.000 1.000 40 V HN 0.853 nan 8.190 nan 0.000 0.477 41 D N 3.466 123.825 120.400 -0.068 0.000 2.431 41 D HA 0.138 4.779 4.640 0.002 0.000 0.235 41 D C 0.826 177.114 176.300 -0.020 0.000 0.980 41 D CA 0.338 54.327 54.000 -0.019 0.000 0.912 41 D CB 0.558 41.364 40.800 0.009 0.000 1.056 41 D HN 0.490 nan 8.370 nan 0.000 0.494 42 R N -0.590 119.883 120.500 -0.045 0.000 2.634 42 R HA 0.493 4.834 4.340 0.002 0.000 0.263 42 R C -2.266 174.041 176.300 0.012 0.000 1.060 42 R CA -0.649 55.459 56.100 0.013 0.000 0.898 42 R CB 1.406 31.735 30.300 0.047 0.000 1.253 42 R HN -0.172 nan 8.270 nan 0.000 0.461 43 V N 5.431 125.380 119.914 0.058 0.000 2.384 43 V HA 0.412 4.534 4.120 0.002 0.000 0.287 43 V C 0.312 176.499 176.094 0.157 0.000 1.020 43 V CA -0.932 61.406 62.300 0.063 0.000 0.850 43 V CB 1.477 33.308 31.823 0.014 0.000 0.987 43 V HN 0.674 nan 8.190 nan 0.000 0.436 44 L N 4.627 125.957 121.223 0.179 0.000 2.593 44 L HA -0.050 4.292 4.340 0.002 0.000 0.287 44 L C 1.032 178.049 176.870 0.244 0.000 1.243 44 L CA 0.326 55.288 54.840 0.202 0.000 0.890 44 L CB -0.053 42.115 42.059 0.182 0.000 1.134 44 L HN 0.668 nan 8.230 nan 0.000 0.502 45 Y N 1.963 122.242 120.300 -0.035 0.000 2.373 45 Y HA 0.022 4.574 4.550 0.002 0.000 0.293 45 Y C 1.593 177.478 175.900 -0.024 0.000 1.129 45 Y CA 0.357 58.436 58.100 -0.036 0.000 1.226 45 Y CB -0.391 38.033 38.460 -0.059 0.000 1.000 45 Y HN 0.624 nan 8.280 nan 0.000 0.549 46 G N -1.184 107.700 108.800 0.140 0.000 2.511 46 G HA2 0.489 4.451 3.960 0.002 0.000 0.316 46 G HA3 0.489 4.451 3.960 0.002 0.000 0.316 46 G C -0.573 174.372 174.900 0.075 0.000 1.210 46 G CA -0.347 44.800 45.100 0.078 0.000 0.969 46 G HN 0.206 nan 8.290 nan 0.000 0.492 47 A N 0.219 123.077 122.820 0.064 0.000 3.037 47 A HA 0.514 4.835 4.320 0.002 0.000 0.272 47 A C 0.494 178.130 177.584 0.088 0.000 1.723 47 A CA 0.023 52.101 52.037 0.068 0.000 1.413 47 A CB -0.586 18.447 19.000 0.055 0.000 1.112 47 A HN 0.569 nan 8.150 nan 0.000 0.606 48 Q N 0.633 120.500 119.800 0.111 0.000 2.605 48 Q HA 0.546 4.887 4.340 0.002 0.000 0.296 48 Q C -1.080 175.025 176.000 0.174 0.000 1.056 48 Q CA -1.123 54.773 55.803 0.156 0.000 0.778 48 Q CB 2.133 30.980 28.738 0.180 0.000 1.497 48 Q HN 0.789 nan 8.270 nan 0.000 0.443 49 N N -0.176 118.623 118.700 0.164 0.000 2.367 49 N HA 0.217 4.958 4.740 0.002 0.000 0.278 49 N C -1.618 173.765 175.510 -0.211 0.000 1.117 49 N CA -0.616 52.492 53.050 0.096 0.000 0.867 49 N CB 0.862 39.426 38.487 0.128 0.000 1.649 49 N HN 0.431 nan 8.380 nan 0.000 0.479 50 Y N 1.550 121.648 120.300 -0.337 0.000 2.721 50 Y HA 0.082 4.634 4.550 0.002 0.000 0.329 50 Y C -0.841 174.684 175.900 -0.625 0.000 1.211 50 Y CA -0.617 57.024 58.100 -0.764 0.000 1.512 50 Y CB 0.540 38.760 38.460 -0.399 0.000 1.249 50 Y HN 0.445 nan 8.280 nan 0.000 0.549 51 P HA 0.066 nan 4.420 nan 0.000 0.242 51 P C -0.325 176.830 177.300 -0.243 0.000 1.197 51 P CA 0.991 63.865 63.100 -0.378 0.000 0.765 51 P CB 0.440 31.930 31.700 -0.350 0.000 0.936 52 A N -0.774 121.939 122.820 -0.177 0.000 2.564 52 A HA 0.444 4.766 4.320 0.002 0.000 0.291 52 A C -0.912 176.664 177.584 -0.013 0.000 1.102 52 A CA -0.783 51.199 52.037 -0.091 0.000 0.660 52 A CB 0.336 19.338 19.000 0.003 0.000 1.283 52 A HN -0.146 nan 8.150 nan 0.000 0.430 53 N N -0.028 118.671 118.700 -0.001 0.000 2.508 53 N HA 0.399 5.140 4.740 0.002 0.000 0.264 53 N C -1.401 174.207 175.510 0.164 0.000 1.216 53 N CA 0.640 53.731 53.050 0.069 0.000 0.943 53 N CB 0.950 39.517 38.487 0.132 0.000 1.113 53 N HN 0.610 nan 8.380 nan 0.000 0.447 54 Y N -0.519 119.789 120.300 0.014 0.000 2.457 54 Y HA 0.591 5.143 4.550 0.003 0.000 0.343 54 Y C 0.016 175.941 175.900 0.042 0.000 0.994 54 Y CA -0.428 57.700 58.100 0.047 0.000 1.031 54 Y CB 1.389 39.864 38.460 0.026 0.000 1.246 54 Y HN 0.625 nan 8.280 nan 0.000 0.449 55 G N 3.247 111.926 108.800 -0.201 0.000 2.664 55 G HA2 0.499 4.460 3.960 0.002 0.000 0.303 55 G HA3 0.499 4.460 3.960 0.002 0.000 0.303 55 G C -1.982 172.861 174.900 -0.095 0.000 1.243 55 G CA -0.411 44.656 45.100 -0.055 0.000 0.826 55 G HN 0.815 nan 8.290 nan 0.000 0.498 56 F N -1.186 118.718 119.950 -0.076 0.000 2.629 56 F HA 0.824 5.352 4.527 0.002 0.000 0.316 56 F C -0.904 174.858 175.800 -0.064 0.000 1.081 56 F CA -1.611 56.342 58.000 -0.078 0.000 0.954 56 F CB 1.701 40.686 39.000 -0.024 0.000 1.337 56 F HN 0.366 nan 8.300 nan 0.000 0.474 57 V N 2.664 122.667 119.914 0.148 0.000 2.350 57 V HA 0.403 4.524 4.120 0.002 0.000 0.276 57 V C -2.247 173.985 176.094 0.230 0.000 1.028 57 V CA -1.955 60.381 62.300 0.059 0.000 0.860 57 V CB 0.886 32.719 31.823 0.017 0.000 0.990 57 V HN 0.604 nan 8.190 nan 0.000 0.453 58 P HA 0.101 nan 4.420 nan 0.000 0.268 58 P C 0.221 177.547 177.300 0.044 0.000 1.208 58 P CA 0.139 63.363 63.100 0.206 0.000 0.777 58 P CB 0.198 31.959 31.700 0.101 0.000 0.875 59 N N -1.492 117.052 118.700 -0.259 0.000 2.740 59 N HA -0.132 4.610 4.740 0.002 0.000 0.248 59 N C -0.253 174.820 175.510 -0.729 0.000 1.062 59 N CA 1.486 54.026 53.050 -0.850 0.000 0.704 59 N CB -1.887 36.414 38.487 -0.310 0.000 0.968 59 N HN 0.649 nan 8.380 nan 0.000 0.547 60 T N -3.098 111.168 114.554 -0.479 0.000 2.883 60 T HA 0.684 5.035 4.350 0.002 0.000 0.296 60 T C -0.713 173.978 174.700 -0.015 0.000 1.117 60 T CA -0.972 61.019 62.100 -0.181 0.000 1.006 60 T CB 2.915 71.699 68.868 -0.141 0.000 1.191 60 T HN 0.034 nan 8.240 nan 0.000 0.508 61 L N 2.066 123.330 121.223 0.068 0.000 2.457 61 L HA 0.646 4.988 4.340 0.002 0.000 0.266 61 L C 0.513 177.402 176.870 0.031 0.000 0.979 61 L CA 0.002 54.894 54.840 0.088 0.000 0.857 61 L CB 0.778 42.927 42.059 0.149 0.000 1.213 61 L HN 1.169 nan 8.230 nan 0.000 0.418 62 G N 2.227 111.033 108.800 0.011 0.000 2.563 62 G HA2 0.319 4.280 3.960 0.002 0.000 0.283 62 G HA3 0.319 4.280 3.960 0.002 0.000 0.283 62 G C 0.780 175.678 174.900 -0.004 0.000 1.309 62 G CA 0.092 45.191 45.100 -0.003 0.000 1.022 62 G HN 0.655 nan 8.290 nan 0.000 0.501 63 S N 0.384 116.077 115.700 -0.012 0.000 2.387 63 S HA -0.170 4.301 4.470 0.002 0.000 0.230 63 S C 1.782 176.373 174.600 -0.016 0.000 1.035 63 S CA 1.888 60.079 58.200 -0.015 0.000 1.014 63 S CB -0.222 62.964 63.200 -0.023 0.000 0.836 63 S HN 0.803 nan 8.310 nan 0.000 0.466 64 D N -0.310 120.080 120.400 -0.016 0.000 2.325 64 D HA 0.256 4.897 4.640 0.002 0.000 0.225 64 D C 1.147 177.439 176.300 -0.014 0.000 1.096 64 D CA 0.668 54.657 54.000 -0.019 0.000 0.844 64 D CB -0.538 40.249 40.800 -0.021 0.000 0.925 64 D HN 0.396 nan 8.370 nan 0.000 0.513 65 G N -0.264 108.532 108.800 -0.007 0.000 2.176 65 G HA2 -0.234 3.727 3.960 0.002 0.000 0.253 65 G HA3 -0.234 3.727 3.960 0.002 0.000 0.253 65 G C -0.265 174.633 174.900 -0.002 0.000 0.979 65 G CA 0.210 45.310 45.100 -0.001 0.000 0.641 65 G HN 0.450 nan 8.290 nan 0.000 0.530 66 D N 0.682 121.073 120.400 -0.014 0.000 2.340 66 D HA 0.571 5.212 4.640 0.002 0.000 0.243 66 D C -2.331 173.944 176.300 -0.041 0.000 0.988 66 D CA -1.643 52.331 54.000 -0.042 0.000 0.959 66 D CB 1.168 41.937 40.800 -0.052 0.000 1.226 66 D HN -0.013 nan 8.370 nan 0.000 0.509 67 P HA -0.068 nan 4.420 nan 0.000 0.266 67 P C -0.195 177.115 177.300 0.017 0.000 1.193 67 P CA -0.180 62.891 63.100 -0.048 0.000 0.770 67 P CB 0.476 32.103 31.700 -0.121 0.000 0.836 68 V N 3.530 123.459 119.914 0.025 0.000 2.655 68 V HA 0.003 4.125 4.120 0.002 0.000 0.300 68 V C 0.087 176.199 176.094 0.030 0.000 1.044 68 V CA 0.290 62.596 62.300 0.011 0.000 1.095 68 V CB -0.041 31.769 31.823 -0.023 0.000 0.952 68 V HN 0.449 nan 8.190 nan 0.000 0.485 69 D N 4.918 125.312 120.400 -0.010 0.000 2.313 69 D HA 0.660 5.301 4.640 0.002 0.000 0.247 69 D C -0.144 176.042 176.300 -0.189 0.000 1.094 69 D CA 0.353 54.291 54.000 -0.103 0.000 0.925 69 D CB 1.796 42.533 40.800 -0.104 0.000 1.188 69 D HN 0.900 nan 8.370 nan 0.000 0.430 70 A N 1.605 124.231 122.820 -0.324 0.000 2.488 70 A HA 0.568 4.889 4.320 0.002 0.000 0.298 70 A C -1.098 176.314 177.584 -0.286 0.000 1.044 70 A CA -0.663 51.235 52.037 -0.232 0.000 0.693 70 A CB 1.017 19.932 19.000 -0.142 0.000 1.272 70 A HN 0.468 nan 8.150 nan 0.000 0.402 71 L N 1.972 123.125 121.223 -0.117 0.000 2.295 71 L HA 0.560 4.902 4.340 0.002 0.000 0.285 71 L C -0.741 176.139 176.870 0.016 0.000 1.035 71 L CA -0.896 53.946 54.840 0.004 0.000 0.806 71 L CB 1.852 43.996 42.059 0.141 0.000 1.214 71 L HN 0.448 nan 8.230 nan 0.000 0.426 72 V N 4.953 124.894 119.914 0.046 0.000 2.293 72 V HA 0.248 4.370 4.120 0.002 0.000 0.275 72 V C 0.012 176.145 176.094 0.064 0.000 1.021 72 V CA -0.593 61.749 62.300 0.070 0.000 0.815 72 V CB 1.284 33.190 31.823 0.137 0.000 1.025 72 V HN 0.411 nan 8.190 nan 0.000 0.448 73 L N 4.359 125.590 121.223 0.014 0.000 2.380 73 L HA 0.614 4.955 4.340 0.002 0.000 0.273 73 L C 0.449 177.297 176.870 -0.036 0.000 1.138 73 L CA 1.161 55.971 54.840 -0.049 0.000 0.832 73 L CB 1.225 43.216 42.059 -0.114 0.000 1.124 73 L HN 0.781 nan 8.230 nan 0.000 0.454 74 S N 0.791 116.451 115.700 -0.066 0.000 2.595 74 S HA 0.346 4.817 4.470 0.002 0.000 0.270 74 S C -0.187 174.401 174.600 -0.019 0.000 1.145 74 S CA -0.625 57.571 58.200 -0.006 0.000 0.825 74 S CB 1.032 64.168 63.200 -0.107 0.000 1.107 74 S HN 0.630 nan 8.310 nan 0.000 0.461 75 D N 0.747 121.190 120.400 0.071 0.000 2.323 75 D HA 0.114 4.755 4.640 0.002 0.000 0.209 75 D C 1.027 177.311 176.300 -0.026 0.000 0.973 75 D CA 1.235 55.273 54.000 0.063 0.000 0.874 75 D CB 0.206 41.067 40.800 0.101 0.000 0.930 75 D HN 0.503 nan 8.370 nan 0.000 0.521 76 V N -2.038 117.785 119.914 -0.152 0.000 2.994 76 V HA 0.828 4.950 4.120 0.002 0.000 0.318 76 V C -0.332 175.477 176.094 -0.475 0.000 1.085 76 V CA -1.343 60.817 62.300 -0.233 0.000 0.998 76 V CB 1.792 33.493 31.823 -0.202 0.000 1.063 76 V HN -0.045 nan 8.190 nan 0.000 0.447 77 A N 2.696 125.323 122.820 -0.320 0.000 2.260 77 A HA 0.804 5.125 4.320 0.002 0.000 0.308 77 A C -0.754 176.666 177.584 -0.273 0.000 1.254 77 A CA -0.354 51.502 52.037 -0.302 0.000 0.874 77 A CB -0.068 18.896 19.000 -0.061 0.000 1.153 77 A HN 0.682 nan 8.150 nan 0.000 0.527 78 F N 0.706 120.658 119.950 0.004 0.000 2.385 78 F HA 0.361 4.889 4.527 0.002 0.000 0.336 78 F C 1.004 176.797 175.800 -0.013 0.000 1.100 78 F CA -0.509 57.487 58.000 -0.008 0.000 1.116 78 F CB 1.133 40.120 39.000 -0.021 0.000 1.166 78 F HN 0.693 nan 8.300 nan 0.000 0.511 79 Q N 2.059 121.965 119.800 0.177 0.000 2.300 79 Q HA 0.404 4.746 4.340 0.002 0.000 0.280 79 Q C -0.252 175.762 176.000 0.023 0.000 1.033 79 Q CA -0.536 55.305 55.803 0.064 0.000 0.903 79 Q CB 0.738 29.495 28.738 0.031 0.000 1.195 79 Q HN 0.825 nan 8.270 nan 0.000 0.386 80 A N 3.340 126.138 122.820 -0.037 0.000 2.540 80 A HA 0.402 4.723 4.320 0.002 0.000 0.239 80 A C 1.190 178.706 177.584 -0.114 0.000 1.061 80 A CA 0.662 52.648 52.037 -0.085 0.000 0.758 80 A CB -0.432 18.413 19.000 -0.257 0.000 0.991 80 A HN 1.334 nan 8.150 nan 0.000 0.502 81 G N 1.170 109.930 108.800 -0.066 0.000 2.232 81 G HA2 -0.177 3.784 3.960 0.002 0.000 0.226 81 G HA3 -0.177 3.784 3.960 0.002 0.000 0.226 81 G C 0.682 175.545 174.900 -0.061 0.000 0.996 81 G CA 0.801 45.864 45.100 -0.061 0.000 0.626 81 G HN 2.093 nan 8.290 nan 0.000 0.509 82 S N -0.673 114.991 115.700 -0.060 0.000 2.655 82 S HA 0.763 5.235 4.470 0.002 0.000 0.265 82 S C -0.064 174.460 174.600 -0.127 0.000 1.240 82 S CA -0.070 58.081 58.200 -0.080 0.000 0.986 82 S CB 2.434 65.594 63.200 -0.065 0.000 0.985 82 S HN 1.115 nan 8.310 nan 0.000 0.562 83 V N 0.957 120.776 119.914 -0.157 0.000 2.531 83 V HA 0.672 4.793 4.120 0.002 0.000 0.301 83 V C -0.537 175.414 176.094 -0.237 0.000 1.034 83 V CA -0.752 61.432 62.300 -0.193 0.000 0.865 83 V CB 1.439 33.165 31.823 -0.162 0.000 0.995 83 V HN 0.815 nan 8.190 nan 0.000 0.424 84 V N 5.301 125.050 119.914 -0.274 0.000 2.604 84 V HA 0.558 4.679 4.120 0.002 0.000 0.305 84 V C -0.217 175.746 176.094 -0.218 0.000 1.043 84 V CA -0.745 61.359 62.300 -0.327 0.000 0.888 84 V CB 2.036 33.534 31.823 -0.542 0.000 0.995 84 V HN 0.909 nan 8.190 nan 0.000 0.429 85 K N 5.090 125.383 120.400 -0.179 0.000 2.297 85 K HA 0.713 5.034 4.320 0.002 0.000 0.286 85 K C -0.159 176.381 176.600 -0.100 0.000 1.053 85 K CA 0.091 56.306 56.287 -0.119 0.000 0.940 85 K CB 1.528 33.971 32.500 -0.095 0.000 1.019 85 K HN 0.855 nan 8.250 nan 0.000 0.475 86 A N 3.390 126.165 122.820 -0.075 0.000 2.437 86 A HA 0.717 5.038 4.320 0.002 0.000 0.288 86 A C -1.018 176.546 177.584 -0.034 0.000 1.201 86 A CA -0.984 51.024 52.037 -0.049 0.000 0.795 86 A CB 1.212 20.184 19.000 -0.047 0.000 1.359 86 A HN 0.864 nan 8.150 nan 0.000 0.435 87 R N 0.003 120.488 120.500 -0.024 0.000 2.628 87 R HA 0.683 5.025 4.340 0.002 0.000 0.288 87 R C -1.879 174.409 176.300 -0.019 0.000 0.980 87 R CA -0.760 55.328 56.100 -0.020 0.000 0.891 87 R CB 0.845 31.134 30.300 -0.017 0.000 1.188 87 R HN 0.357 nan 8.270 nan 0.000 0.450 88 L N 2.602 123.815 121.223 -0.017 0.000 2.397 88 L HA 0.150 4.492 4.340 0.002 0.000 0.271 88 L C 1.076 177.938 176.870 -0.014 0.000 1.148 88 L CA 0.213 55.044 54.840 -0.014 0.000 0.825 88 L CB 1.804 43.856 42.059 -0.011 0.000 1.117 88 L HN 0.797 nan 8.230 nan 0.000 0.456 89 V N -1.103 118.804 119.914 -0.011 0.000 3.392 89 V HA 0.837 4.959 4.120 0.002 0.000 0.285 89 V C 0.386 176.482 176.094 0.003 0.000 1.582 89 V CA 0.495 62.786 62.300 -0.015 0.000 1.034 89 V CB 0.126 31.924 31.823 -0.041 0.000 0.846 89 V HN 0.873 nan 8.190 nan 0.000 0.431 90 G N -0.727 108.087 108.800 0.024 0.000 2.321 90 G HA2 0.521 4.482 3.960 0.002 0.000 0.296 90 G HA3 0.521 4.482 3.960 0.002 0.000 0.296 90 G C -1.997 172.949 174.900 0.077 0.000 1.287 90 G CA 0.163 45.299 45.100 0.061 0.000 0.846 90 G HN 1.029 nan 8.290 nan 0.000 0.508 91 V N -0.580 119.402 119.914 0.114 0.000 2.969 91 V HA 0.768 4.889 4.120 0.002 0.000 0.304 91 V C -1.715 174.394 176.094 0.026 0.000 1.192 91 V CA -0.812 61.521 62.300 0.055 0.000 0.962 91 V CB 1.871 33.694 31.823 0.001 0.000 1.045 91 V HN 1.295 nan 8.190 nan 0.000 0.428 92 L N 5.657 126.805 121.223 -0.124 0.000 2.287 92 L HA 0.627 4.969 4.340 0.002 0.000 0.287 92 L C -0.305 176.376 176.870 -0.315 0.000 1.022 92 L CA 0.234 54.821 54.840 -0.421 0.000 0.814 92 L CB 1.212 42.908 42.059 -0.605 0.000 1.217 92 L HN 0.774 nan 8.230 nan 0.000 0.420 93 N N 6.857 125.392 118.700 -0.275 0.000 2.438 93 N HA 0.790 5.532 4.740 0.002 0.000 0.282 93 N C -0.675 174.731 175.510 -0.174 0.000 1.037 93 N CA -0.536 52.408 53.050 -0.177 0.000 0.942 93 N CB 1.287 39.710 38.487 -0.107 0.000 1.136 93 N HN 0.687 nan 8.380 nan 0.000 0.481 94 M N -1.075 118.444 119.600 -0.135 0.000 2.644 94 M HA 0.499 4.980 4.480 0.002 0.000 0.273 94 M C -1.700 174.571 176.300 -0.049 0.000 1.253 94 M CA -0.900 54.347 55.300 -0.089 0.000 0.852 94 M CB 2.463 34.991 32.600 -0.120 0.000 1.708 94 M HN 0.299 nan 8.290 nan 0.000 0.471 95 E N 1.667 121.872 120.200 0.009 0.000 2.187 95 E HA 0.453 4.804 4.350 0.002 0.000 0.268 95 E C -1.851 174.687 176.600 -0.104 0.000 0.896 95 E CA -0.462 55.945 56.400 0.011 0.000 0.766 95 E CB 1.865 31.651 29.700 0.143 0.000 1.142 95 E HN 0.801 nan 8.360 nan 0.000 0.408 96 D N 2.200 122.375 120.400 -0.375 0.000 2.689 96 D HA 0.036 4.677 4.640 0.002 0.000 0.255 96 D C 0.962 176.465 176.300 -1.329 0.000 1.113 96 D CA -0.488 52.992 54.000 -0.866 0.000 1.115 96 D CB 0.234 40.736 40.800 -0.496 0.000 1.334 96 D HN 0.435 nan 8.370 nan 0.000 0.621 97 E N -0.185 119.106 120.200 -1.515 0.000 2.333 97 E HA -0.120 4.231 4.350 0.002 0.000 0.198 97 E C 0.708 177.092 176.600 -0.360 0.000 1.007 97 E CA 0.962 56.802 56.400 -0.934 0.000 0.845 97 E CB -0.373 28.937 29.700 -0.650 0.000 0.766 97 E HN 0.274 nan 8.360 nan 0.000 0.507 98 S N -0.275 115.227 115.700 -0.329 0.000 2.503 98 S HA 0.419 4.890 4.470 0.002 0.000 0.215 98 S C 0.752 175.281 174.600 -0.118 0.000 1.003 98 S CA 0.308 58.407 58.200 -0.169 0.000 0.910 98 S CB 0.790 63.904 63.200 -0.143 0.000 0.790 98 S HN 0.736 nan 8.310 nan 0.000 0.514 99 G N 1.242 109.954 108.800 -0.145 0.000 2.278 99 G HA2 0.084 4.045 3.960 0.002 0.000 0.265 99 G HA3 0.084 4.045 3.960 0.002 0.000 0.265 99 G C -1.288 173.565 174.900 -0.078 0.000 1.329 99 G CA -1.010 44.046 45.100 -0.074 0.000 1.017 99 G HN -0.011 nan 8.290 nan 0.000 0.472 100 M N 1.061 120.634 119.600 -0.044 0.000 2.242 100 M HA 0.572 5.053 4.480 0.002 0.000 0.344 100 M C -0.413 175.852 176.300 -0.057 0.000 1.140 100 M CA -0.051 55.223 55.300 -0.043 0.000 1.160 100 M CB 0.913 33.497 32.600 -0.027 0.000 1.491 100 M HN 0.703 nan 8.290 nan 0.000 0.459 101 D N 1.095 121.455 120.400 -0.067 0.000 2.756 101 D HA 0.413 5.054 4.640 0.002 0.000 0.226 101 D C -1.424 174.822 176.300 -0.091 0.000 1.186 101 D CA -0.222 53.736 54.000 -0.070 0.000 0.845 101 D CB 1.872 42.629 40.800 -0.072 0.000 1.610 101 D HN 0.527 nan 8.370 nan 0.000 0.465 102 E N 1.698 121.848 120.200 -0.085 0.000 2.248 102 E HA 0.474 4.826 4.350 0.002 0.000 0.267 102 E C -1.063 175.468 176.600 -0.115 0.000 0.877 102 E CA -0.954 55.383 56.400 -0.104 0.000 0.759 102 E CB 1.917 31.574 29.700 -0.071 0.000 1.182 102 E HN 0.146 nan 8.360 nan 0.000 0.418 103 K N 3.308 123.613 120.400 -0.157 0.000 2.483 103 K HA 0.414 4.736 4.320 0.002 0.000 0.256 103 K C 0.056 176.598 176.600 -0.097 0.000 0.961 103 K CA -0.652 55.544 56.287 -0.152 0.000 0.873 103 K CB 1.729 34.080 32.500 -0.248 0.000 1.107 103 K HN 0.551 nan 8.250 nan 0.000 0.432 104 L N 3.265 124.441 121.223 -0.078 0.000 2.456 104 L HA 0.193 4.535 4.340 0.002 0.000 0.272 104 L C 0.345 177.207 176.870 -0.014 0.000 1.189 104 L CA -0.160 54.655 54.840 -0.042 0.000 0.846 104 L CB 0.257 42.286 42.059 -0.051 0.000 1.111 104 L HN 0.296 nan 8.230 nan 0.000 0.475 105 I N 2.733 123.320 120.570 0.027 0.000 2.339 105 I HA 0.563 4.735 4.170 0.002 0.000 0.290 105 I C 0.315 176.439 176.117 0.013 0.000 0.994 105 I CA -0.057 61.275 61.300 0.053 0.000 1.191 105 I CB 0.983 39.053 38.000 0.118 0.000 1.343 105 I HN 0.664 nan 8.210 nan 0.000 0.458 106 A N 7.146 129.966 122.820 0.000 0.000 2.530 106 A HA 0.975 5.297 4.320 0.002 0.000 0.288 106 A C -1.250 176.329 177.584 -0.010 0.000 1.172 106 A CA -0.565 51.464 52.037 -0.012 0.000 0.733 106 A CB 2.055 21.044 19.000 -0.019 0.000 1.320 106 A HN 0.574 nan 8.150 nan 0.000 0.419 107 L N 0.042 121.260 121.223 -0.008 0.000 2.393 107 L HA 0.507 4.848 4.340 0.002 0.000 0.260 107 L C -2.603 174.285 176.870 0.030 0.000 1.002 107 L CA -2.165 52.683 54.840 0.013 0.000 0.818 107 L CB 2.814 44.864 42.059 -0.014 0.000 1.369 107 L HN 0.407 nan 8.230 nan 0.000 0.412 108 P HA 0.134 nan 4.420 nan 0.000 0.269 108 P C -0.641 176.667 177.300 0.014 0.000 1.215 108 P CA -0.250 62.873 63.100 0.037 0.000 0.780 108 P CB 0.361 32.125 31.700 0.107 0.000 0.898 109 I N -1.323 119.237 120.570 -0.016 0.000 2.836 109 I HA 0.079 4.251 4.170 0.002 0.000 0.285 109 I C 0.724 176.840 176.117 -0.001 0.000 1.174 109 I CA -0.052 61.240 61.300 -0.013 0.000 1.405 109 I CB 0.236 38.221 38.000 -0.026 0.000 1.385 109 I HN 0.190 nan 8.210 nan 0.000 0.594 110 D N 2.618 123.019 120.400 0.002 0.000 2.190 110 D HA -0.195 4.446 4.640 0.002 0.000 0.200 110 D C 1.785 178.088 176.300 0.006 0.000 0.992 110 D CA 1.566 55.571 54.000 0.009 0.000 0.854 110 D CB -0.121 40.684 40.800 0.008 0.000 0.936 110 D HN 0.683 nan 8.370 nan 0.000 0.462 111 K N 0.236 120.634 120.400 -0.003 0.000 2.147 111 K HA -0.083 4.238 4.320 0.002 0.000 0.205 111 K C 2.036 178.632 176.600 -0.006 0.000 1.049 111 K CA 0.722 57.004 56.287 -0.007 0.000 0.936 111 K CB 0.036 32.526 32.500 -0.015 0.000 0.722 111 K HN 0.132 nan 8.250 nan 0.000 0.446 112 I N -0.266 120.299 120.570 -0.009 0.000 2.339 112 I HA -0.080 4.091 4.170 0.002 0.000 0.245 112 I C 0.304 176.440 176.117 0.032 0.000 1.096 112 I CA 0.558 61.854 61.300 -0.006 0.000 1.408 112 I CB 0.231 38.206 38.000 -0.041 0.000 1.092 112 I HN 0.135 nan 8.210 nan 0.000 0.423 113 D N 0.123 120.551 120.400 0.047 0.000 2.591 113 D HA 0.153 4.795 4.640 0.002 0.000 0.222 113 D C -2.298 174.029 176.300 0.046 0.000 1.360 113 D CA -1.526 52.512 54.000 0.063 0.000 0.967 113 D CB 1.902 42.775 40.800 0.122 0.000 1.456 113 D HN -0.093 nan 8.370 nan 0.000 0.588 114 P HA 0.075 nan 4.420 nan 0.000 0.257 114 P C 1.046 178.348 177.300 0.003 0.000 1.281 114 P CA 0.001 63.112 63.100 0.019 0.000 0.826 114 P CB 0.417 32.128 31.700 0.018 0.000 1.237 115 T N 0.290 114.824 114.554 -0.034 0.000 2.649 115 T HA -0.189 4.162 4.350 0.002 0.000 0.268 115 T C 0.773 175.324 174.700 -0.248 0.000 1.036 115 T CA 1.817 63.822 62.100 -0.158 0.000 1.157 115 T CB -0.844 67.876 68.868 -0.248 0.000 0.861 115 T HN 0.487 nan 8.240 nan 0.000 0.445 116 H N 0.111 119.181 119.070 0.000 0.000 2.490 116 H HA 0.357 4.914 4.556 0.002 0.000 0.285 116 H C 1.730 176.869 175.328 -0.315 0.000 1.127 116 H CA 0.039 55.943 56.048 -0.240 0.000 0.993 116 H CB 0.152 29.734 29.762 -0.300 0.000 1.653 116 H HN 0.293 nan 8.280 nan 0.000 0.557 117 S N -0.168 115.521 115.700 -0.019 0.000 2.442 117 S HA -0.268 4.204 4.470 0.002 0.000 0.236 117 S C 1.844 176.445 174.600 0.002 0.000 1.007 117 S CA 1.071 59.271 58.200 -0.001 0.000 0.965 117 S CB -0.613 62.615 63.200 0.046 0.000 0.773 117 S HN 0.727 nan 8.310 nan 0.000 0.504 118 Y N 1.330 121.658 120.300 0.046 0.000 2.509 118 Y HA 0.436 4.987 4.550 0.002 0.000 0.293 118 Y C 0.544 176.469 175.900 0.042 0.000 1.133 118 Y CA -0.526 57.596 58.100 0.037 0.000 1.283 118 Y CB -0.814 37.666 38.460 0.033 0.000 1.001 118 Y HN 0.070 nan 8.280 nan 0.000 0.555 119 V N 3.904 123.536 119.914 -0.470 0.000 2.387 119 V HA 0.071 4.192 4.120 0.002 0.000 0.260 119 V C 0.578 176.600 176.094 -0.120 0.000 1.054 119 V CA -0.290 61.833 62.300 -0.295 0.000 0.967 119 V CB 0.825 32.414 31.823 -0.390 0.000 1.036 119 V HN 0.330 nan 8.190 nan 0.000 0.481 120 K N 2.005 122.379 120.400 -0.044 0.000 2.335 120 K HA 0.297 4.619 4.320 0.002 0.000 0.195 120 K C 0.223 176.812 176.600 -0.019 0.000 1.058 120 K CA 0.220 56.495 56.287 -0.020 0.000 0.988 120 K CB 0.574 33.078 32.500 0.007 0.000 0.880 120 K HN 0.622 nan 8.250 nan 0.000 0.513 121 D N -0.852 119.536 120.400 -0.021 0.000 2.583 121 D HA 0.148 4.790 4.640 0.002 0.000 0.248 121 D C 0.588 176.870 176.300 -0.031 0.000 1.209 121 D CA -0.645 53.346 54.000 -0.016 0.000 0.848 121 D CB 1.696 42.496 40.800 -0.001 0.000 1.431 121 D HN -0.196 nan 8.370 nan 0.000 0.436 122 I N 1.449 122.002 120.570 -0.028 0.000 2.185 122 I HA -0.273 3.898 4.170 0.002 0.000 0.246 122 I C 1.601 177.671 176.117 -0.079 0.000 1.088 122 I CA 2.020 63.283 61.300 -0.060 0.000 1.347 122 I CB -0.149 37.836 38.000 -0.024 0.000 1.041 122 I HN 0.474 nan 8.210 nan 0.000 0.415 123 D N -0.977 119.401 120.400 -0.037 0.000 2.351 123 D HA -0.201 4.440 4.640 0.002 0.000 0.216 123 D C 1.157 177.452 176.300 -0.009 0.000 0.968 123 D CA 0.903 54.888 54.000 -0.025 0.000 0.899 123 D CB -0.611 40.189 40.800 -0.001 0.000 0.907 123 D HN 0.421 nan 8.370 nan 0.000 0.514 124 D N 0.487 120.884 120.400 -0.004 0.000 2.323 124 D HA 0.090 4.732 4.640 0.002 0.000 0.209 124 D C 0.969 177.298 176.300 0.049 0.000 0.973 124 D CA 0.066 54.093 54.000 0.045 0.000 0.874 124 D CB 0.525 41.354 40.800 0.048 0.000 0.930 124 D HN 0.307 nan 8.370 nan 0.000 0.521 125 L N 1.324 122.527 121.223 -0.034 0.000 2.417 125 L HA 0.091 4.433 4.340 0.002 0.000 0.268 125 L C 1.091 177.946 176.870 -0.025 0.000 1.158 125 L CA -0.472 54.333 54.840 -0.058 0.000 0.819 125 L CB 0.946 42.912 42.059 -0.155 0.000 1.112 125 L HN -0.069 nan 8.230 nan 0.000 0.458 126 S N 1.194 116.902 115.700 0.013 0.000 2.579 126 S HA 0.031 4.503 4.470 0.002 0.000 0.275 126 S C 0.832 175.438 174.600 0.010 0.000 1.345 126 S CA -0.582 57.639 58.200 0.035 0.000 1.031 126 S CB 1.351 64.595 63.200 0.073 0.000 0.892 126 S HN 0.652 nan 8.310 nan 0.000 0.529 127 K N 1.082 121.499 120.400 0.029 0.000 2.103 127 K HA -0.219 4.102 4.320 0.002 0.000 0.207 127 K C 1.983 178.611 176.600 0.048 0.000 1.048 127 K CA 2.043 58.343 56.287 0.023 0.000 0.930 127 K CB -0.782 31.742 32.500 0.040 0.000 0.716 127 K HN 0.886 nan 8.250 nan 0.000 0.444 128 H N -0.499 118.568 119.070 -0.006 0.000 2.353 128 H HA -0.066 4.491 4.556 0.002 0.000 0.300 128 H C 1.191 176.522 175.328 0.004 0.000 1.090 128 H CA 2.009 58.059 56.048 0.004 0.000 1.327 128 H CB 0.134 29.900 29.762 0.006 0.000 1.383 128 H HN 0.292 nan 8.280 nan 0.000 0.508 129 T N 1.414 116.030 114.554 0.103 0.000 2.777 129 T HA -0.099 4.252 4.350 0.002 0.000 0.266 129 T C 2.231 176.914 174.700 -0.027 0.000 1.040 129 T CA 0.856 62.977 62.100 0.034 0.000 1.141 129 T CB -0.194 68.678 68.868 0.007 0.000 0.868 129 T HN 0.063 nan 8.240 nan 0.000 0.444 130 L N 1.563 122.730 121.223 -0.094 0.000 2.046 130 L HA -0.052 4.289 4.340 0.002 0.000 0.208 130 L C 2.214 179.143 176.870 0.097 0.000 1.077 130 L CA 1.664 56.400 54.840 -0.174 0.000 0.747 130 L CB -0.834 40.987 42.059 -0.396 0.000 0.896 130 L HN 0.159 nan 8.230 nan 0.000 0.432 131 D N -0.688 119.738 120.400 0.044 0.000 2.144 131 D HA -0.210 4.431 4.640 0.002 0.000 0.199 131 D C 2.168 178.517 176.300 0.081 0.000 0.984 131 D CA 0.981 55.024 54.000 0.073 0.000 0.834 131 D CB -0.014 40.773 40.800 -0.022 0.000 0.955 131 D HN 0.308 nan 8.370 nan 0.000 0.465 132 K N 0.646 121.037 120.400 -0.015 0.000 2.057 132 K HA -0.089 4.232 4.320 0.002 0.000 0.207 132 K C 2.228 178.918 176.600 0.149 0.000 1.049 132 K CA 0.742 57.039 56.287 0.016 0.000 0.931 132 K CB -0.100 32.359 32.500 -0.068 0.000 0.714 132 K HN 0.077 nan 8.250 nan 0.000 0.440 133 I N 1.166 121.846 120.570 0.184 0.000 2.179 133 I HA -0.274 3.897 4.170 0.002 0.000 0.242 133 I C 2.592 178.962 176.117 0.422 0.000 1.088 133 I CA 1.287 62.761 61.300 0.291 0.000 1.357 133 I CB -0.246 37.998 38.000 0.408 0.000 1.051 133 I HN 0.248 nan 8.210 nan 0.000 0.409 134 K N 0.365 121.015 120.400 0.417 0.000 2.057 134 K HA -0.279 4.042 4.320 0.002 0.000 0.207 134 K C 2.424 179.180 176.600 0.260 0.000 1.049 134 K CA 1.536 58.019 56.287 0.327 0.000 0.931 134 K CB -0.330 32.352 32.500 0.303 0.000 0.714 134 K HN 0.379 nan 8.250 nan 0.000 0.440 135 H N -0.482 118.677 119.070 0.148 0.000 2.423 135 H HA -0.155 4.402 4.556 0.002 0.000 0.297 135 H C 1.861 177.226 175.328 0.061 0.000 1.075 135 H CA 1.641 57.743 56.048 0.089 0.000 1.342 135 H CB -0.059 29.736 29.762 0.056 0.000 1.395 135 H HN 0.331 nan 8.280 nan 0.000 0.530 136 F N 0.742 120.613 119.950 -0.132 0.000 2.075 136 F HA -0.170 4.358 4.527 0.002 0.000 0.297 136 F C 1.847 177.354 175.800 -0.489 0.000 1.113 136 F CA 1.392 59.166 58.000 -0.376 0.000 1.218 136 F CB -0.832 37.845 39.000 -0.539 0.000 0.984 136 F HN 0.009 nan 8.300 nan 0.000 0.472 137 F N 0.801 120.593 119.950 -0.263 0.000 2.234 137 F HA -0.080 4.448 4.527 0.003 0.000 0.299 137 F C 2.431 178.187 175.800 -0.074 0.000 1.087 137 F CA 1.537 59.336 58.000 -0.336 0.000 1.340 137 F CB -0.880 38.049 39.000 -0.120 0.000 1.031 137 F HN 0.043 nan 8.300 nan 0.000 0.500 138 E N -0.307 119.924 120.200 0.052 0.000 2.268 138 E HA -0.144 4.207 4.350 0.002 0.000 0.195 138 E C 1.849 178.407 176.600 -0.069 0.000 0.995 138 E CA 1.717 58.129 56.400 0.020 0.000 0.836 138 E CB 0.009 29.710 29.700 0.002 0.000 0.763 138 E HN 0.404 nan 8.360 nan 0.000 0.491 139 T N -2.690 111.738 114.554 -0.210 0.000 2.958 139 T HA -0.040 4.311 4.350 0.002 0.000 0.256 139 T C 1.537 176.106 174.700 -0.219 0.000 0.983 139 T CA 0.093 62.056 62.100 -0.228 0.000 0.924 139 T CB -0.583 68.070 68.868 -0.358 0.000 1.136 139 T HN 0.283 nan 8.240 nan 0.000 0.506 140 Y N 2.336 122.265 120.300 -0.619 0.000 2.569 140 Y HA 0.358 4.909 4.550 0.002 0.000 0.293 140 Y C 1.396 177.040 175.900 -0.427 0.000 1.144 140 Y CA 0.080 57.768 58.100 -0.687 0.000 1.321 140 Y CB -0.421 37.197 38.460 -1.402 0.000 0.982 140 Y HN 0.148 nan 8.280 nan 0.000 0.558 141 K N 0.041 120.077 120.400 -0.608 0.000 2.387 141 K HA 0.048 4.369 4.320 0.002 0.000 0.203 141 K C 0.653 177.060 176.600 -0.322 0.000 1.030 141 K CA 0.205 56.127 56.287 -0.608 0.000 1.099 141 K CB 0.298 32.398 32.500 -0.666 0.000 0.863 141 K HN 0.152 nan 8.250 nan 0.000 0.529 142 D N 1.642 121.915 120.400 -0.211 0.000 2.116 142 D HA -0.187 4.455 4.640 0.002 0.000 0.193 142 D C 1.588 177.823 176.300 -0.108 0.000 0.998 142 D CA 1.337 55.270 54.000 -0.112 0.000 0.836 142 D CB 0.046 40.799 40.800 -0.079 0.000 0.951 142 D HN 0.182 nan 8.370 nan 0.000 0.449 143 L N 0.447 121.597 121.223 -0.122 0.000 2.465 143 L HA -0.006 4.336 4.340 0.002 0.000 0.224 143 L C 0.625 177.407 176.870 -0.148 0.000 1.145 143 L CA 0.440 55.250 54.840 -0.049 0.000 0.834 143 L CB -0.192 41.924 42.059 0.094 0.000 0.944 143 L HN -0.096 nan 8.230 nan 0.000 0.451 144 E N 2.320 122.277 120.200 -0.404 0.000 2.223 144 E HA 0.145 4.497 4.350 0.002 0.000 0.282 144 E C -2.080 174.396 176.600 -0.208 0.000 1.046 144 E CA -2.065 54.023 56.400 -0.520 0.000 0.857 144 E CB 0.616 29.904 29.700 -0.687 0.000 1.055 144 E HN 0.010 nan 8.360 nan 0.000 0.409 145 P HA -0.045 nan 4.420 nan 0.000 0.268 145 P C -0.418 176.864 177.300 -0.030 0.000 1.205 145 P CA -0.004 63.079 63.100 -0.028 0.000 0.771 145 P CB 0.549 32.257 31.700 0.013 0.000 0.858 146 N N -0.621 118.088 118.700 0.015 0.000 2.828 146 N HA -0.163 4.579 4.740 0.002 0.000 0.248 146 N C -0.350 175.171 175.510 0.020 0.000 1.044 146 N CA 1.270 54.345 53.050 0.040 0.000 0.851 146 N CB -1.293 37.200 38.487 0.010 0.000 1.136 146 N HN 0.631 nan 8.380 nan 0.000 0.572 147 K N -0.045 120.350 120.400 -0.008 0.000 2.435 147 K HA 0.684 5.006 4.320 0.002 0.000 0.251 147 K C -0.525 176.074 176.600 -0.002 0.000 0.954 147 K CA -0.785 55.419 56.287 -0.137 0.000 0.820 147 K CB 2.319 34.677 32.500 -0.236 0.000 1.292 147 K HN 0.238 nan 8.250 nan 0.000 0.436 148 W N -0.568 120.658 121.300 -0.124 0.000 3.057 148 W HA 0.541 5.202 4.660 0.002 0.000 0.328 148 W C -2.077 174.402 176.519 -0.067 0.000 1.232 148 W CA -0.843 56.438 57.345 -0.106 0.000 1.187 148 W CB 0.137 29.552 29.460 -0.076 0.000 1.417 148 W HN 0.213 nan 8.180 nan 0.000 0.569 149 V N 1.985 122.079 119.914 0.300 0.000 2.623 149 V HA 0.389 4.511 4.120 0.002 0.000 0.304 149 V C -0.483 175.800 176.094 0.314 0.000 1.054 149 V CA -1.001 61.430 62.300 0.217 0.000 0.882 149 V CB 1.963 33.889 31.823 0.171 0.000 1.002 149 V HN 0.475 nan 8.190 nan 0.000 0.424 150 K N 3.528 124.123 120.400 0.325 0.000 2.449 150 K HA 0.593 4.915 4.320 0.002 0.000 0.257 150 K C -0.890 175.781 176.600 0.117 0.000 0.989 150 K CA -0.570 55.850 56.287 0.220 0.000 0.916 150 K CB 2.127 34.777 32.500 0.250 0.000 1.136 150 K HN 0.482 nan 8.250 nan 0.000 0.439 151 V N 4.394 124.352 119.914 0.073 0.000 2.555 151 V HA 0.027 4.149 4.120 0.002 0.000 0.286 151 V C 1.085 177.175 176.094 -0.007 0.000 1.044 151 V CA -0.128 62.176 62.300 0.006 0.000 1.026 151 V CB 0.981 32.808 31.823 0.006 0.000 0.981 151 V HN 0.674 nan 8.190 nan 0.000 0.480 152 K N 2.933 123.305 120.400 -0.048 0.000 2.078 152 K HA 0.379 4.701 4.320 0.002 0.000 0.203 152 K C 0.823 177.400 176.600 -0.039 0.000 1.043 152 K CA 1.128 57.397 56.287 -0.030 0.000 0.960 152 K CB 0.103 32.583 32.500 -0.033 0.000 0.761 152 K HN 0.944 nan 8.250 nan 0.000 0.448 153 G N -0.101 108.631 108.800 -0.114 0.000 2.341 153 G HA2 0.294 4.256 3.960 0.002 0.000 0.293 153 G HA3 0.294 4.256 3.960 0.002 0.000 0.293 153 G C -1.633 173.150 174.900 -0.195 0.000 1.298 153 G CA -1.039 44.009 45.100 -0.087 0.000 0.868 153 G HN -0.046 nan 8.290 nan 0.000 0.540 154 F N 0.867 120.825 119.950 0.013 0.000 2.399 154 F HA 0.668 5.196 4.527 0.002 0.000 0.328 154 F C 0.871 176.673 175.800 0.003 0.000 1.084 154 F CA -0.286 57.717 58.000 0.005 0.000 1.053 154 F CB 1.838 40.844 39.000 0.011 0.000 1.209 154 F HN 0.357 nan 8.300 nan 0.000 0.502 155 E N 0.527 120.840 120.200 0.188 0.000 2.336 155 E HA 0.263 4.615 4.350 0.002 0.000 0.267 155 E C -1.014 175.645 176.600 0.099 0.000 0.906 155 E CA -1.219 55.245 56.400 0.106 0.000 0.781 155 E CB 1.761 31.492 29.700 0.052 0.000 1.261 155 E HN 0.583 nan 8.360 nan 0.000 0.436 156 N N 0.549 119.286 118.700 0.062 0.000 2.294 156 N HA -0.042 4.699 4.740 0.002 0.000 0.248 156 N C 0.706 176.235 175.510 0.031 0.000 1.300 156 N CA -0.274 52.802 53.050 0.043 0.000 0.925 156 N CB 0.639 39.143 38.487 0.029 0.000 1.188 156 N HN 0.447 nan 8.380 nan 0.000 0.512 157 K N -0.474 119.937 120.400 0.019 0.000 2.103 157 K HA -0.262 4.060 4.320 0.002 0.000 0.207 157 K C 1.583 178.188 176.600 0.009 0.000 1.048 157 K CA 1.605 57.898 56.287 0.011 0.000 0.930 157 K CB -0.149 32.354 32.500 0.004 0.000 0.716 157 K HN 0.729 nan 8.250 nan 0.000 0.444 158 E N -0.041 120.165 120.200 0.010 0.000 2.085 158 E HA -0.203 4.148 4.350 0.002 0.000 0.194 158 E C 1.905 178.509 176.600 0.007 0.000 0.994 158 E CA 1.499 57.904 56.400 0.008 0.000 0.801 158 E CB -0.127 29.579 29.700 0.009 0.000 0.743 158 E HN 0.265 nan 8.360 nan 0.000 0.453 159 S N -0.547 115.159 115.700 0.011 0.000 2.368 159 S HA -0.083 4.389 4.470 0.002 0.000 0.224 159 S C 2.008 176.609 174.600 0.002 0.000 1.029 159 S CA 1.098 59.303 58.200 0.008 0.000 0.988 159 S CB -0.271 62.938 63.200 0.015 0.000 0.838 159 S HN 0.441 nan 8.310 nan 0.000 0.462 160 A N 1.449 124.273 122.820 0.006 0.000 1.902 160 A HA 0.006 4.327 4.320 0.002 0.000 0.217 160 A C 2.089 179.666 177.584 -0.011 0.000 1.181 160 A CA 1.490 53.526 52.037 -0.002 0.000 0.623 160 A CB -0.782 18.221 19.000 0.005 0.000 0.818 160 A HN 0.628 nan 8.150 nan 0.000 0.443 161 I N -0.562 120.004 120.570 -0.007 0.000 2.286 161 I HA -0.286 3.886 4.170 0.002 0.000 0.248 161 I C 2.459 178.567 176.117 -0.014 0.000 1.115 161 I CA 1.582 62.876 61.300 -0.011 0.000 1.392 161 I CB -0.253 37.744 38.000 -0.005 0.000 1.065 161 I HN 0.305 nan 8.210 nan 0.000 0.418 162 K N 0.278 120.672 120.400 -0.010 0.000 2.057 162 K HA -0.132 4.190 4.320 0.002 0.000 0.207 162 K C 2.078 178.668 176.600 -0.017 0.000 1.049 162 K CA 1.266 57.547 56.287 -0.011 0.000 0.931 162 K CB -0.213 32.283 32.500 -0.006 0.000 0.714 162 K HN 0.147 nan 8.250 nan 0.000 0.440 163 V N 1.677 121.579 119.914 -0.020 0.000 2.343 163 V HA -0.242 3.879 4.120 0.002 0.000 0.247 163 V C 2.194 178.266 176.094 -0.037 0.000 1.051 163 V CA 1.477 63.761 62.300 -0.027 0.000 1.036 163 V CB -0.408 31.398 31.823 -0.028 0.000 0.654 163 V HN 0.261 nan 8.190 nan 0.000 0.451 164 L N 0.448 121.645 121.223 -0.043 0.000 2.017 164 L HA -0.163 4.178 4.340 0.002 0.000 0.208 164 L C 2.437 179.259 176.870 -0.080 0.000 1.073 164 L CA 1.978 56.777 54.840 -0.068 0.000 0.745 164 L CB -0.806 41.215 42.059 -0.063 0.000 0.894 164 L HN 0.386 nan 8.230 nan 0.000 0.432 165 E N -0.458 119.710 120.200 -0.053 0.000 2.110 165 E HA -0.296 4.056 4.350 0.002 0.000 0.193 165 E C 2.143 178.722 176.600 -0.035 0.000 0.988 165 E CA 1.399 57.773 56.400 -0.043 0.000 0.804 165 E CB -0.203 29.485 29.700 -0.020 0.000 0.745 165 E HN 0.488 nan 8.360 nan 0.000 0.458 166 K N 0.858 121.242 120.400 -0.028 0.000 2.097 166 K HA -0.119 4.203 4.320 0.002 0.000 0.206 166 K C 2.101 178.691 176.600 -0.017 0.000 1.049 166 K CA 1.134 57.410 56.287 -0.017 0.000 0.933 166 K CB -0.056 32.435 32.500 -0.015 0.000 0.717 166 K HN 0.079 nan 8.250 nan 0.000 0.442 167 A N 0.916 123.716 122.820 -0.034 0.000 1.968 167 A HA -0.058 4.264 4.320 0.002 0.000 0.217 167 A C 2.011 179.575 177.584 -0.033 0.000 1.169 167 A CA 1.067 53.085 52.037 -0.031 0.000 0.638 167 A CB -0.401 18.567 19.000 -0.053 0.000 0.812 167 A HN 0.315 nan 8.150 nan 0.000 0.446 168 I N -0.607 119.908 120.570 -0.091 0.000 2.202 168 I HA -0.230 3.942 4.170 0.002 0.000 0.242 168 I C 2.526 178.664 176.117 0.036 0.000 1.091 168 I CA 1.746 62.982 61.300 -0.107 0.000 1.368 168 I CB -0.204 37.676 38.000 -0.199 0.000 1.058 168 I HN 0.353 nan 8.210 nan 0.000 0.410 169 K N 1.405 121.817 120.400 0.020 0.000 2.057 169 K HA -0.187 4.134 4.320 0.002 0.000 0.207 169 K C 2.201 178.828 176.600 0.044 0.000 1.049 169 K CA 1.485 57.793 56.287 0.035 0.000 0.931 169 K CB -0.118 32.392 32.500 0.016 0.000 0.714 169 K HN 0.279 nan 8.250 nan 0.000 0.440 170 A N 0.324 123.170 122.820 0.043 0.000 1.940 170 A HA -0.215 4.106 4.320 0.002 0.000 0.219 170 A C 2.057 179.680 177.584 0.064 0.000 1.176 170 A CA 1.525 53.587 52.037 0.041 0.000 0.631 170 A CB -0.894 18.128 19.000 0.037 0.000 0.814 170 A HN 0.606 nan 8.150 nan 0.000 0.446 171 Y N 0.628 120.922 120.300 -0.010 0.000 2.242 171 Y HA -0.063 4.488 4.550 0.002 0.000 0.291 171 Y C 1.561 177.470 175.900 0.015 0.000 1.137 171 Y CA 1.297 59.400 58.100 0.005 0.000 1.181 171 Y CB -0.224 38.246 38.460 0.017 0.000 0.989 171 Y HN 0.442 nan 8.280 nan 0.000 0.527 172 Q N 0.000 119.837 119.800 0.062 0.000 2.315 172 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 172 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 172 Q CB 0.000 28.781 28.738 0.072 0.000 1.108 172 Q HN 0.000 nan 8.270 nan 0.000 0.481