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 3ejg_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKLNAFLVHD NVAFYQGDVD TVVNGVDFDF IVNAANENLA HGGGLAKALD DATA SEQUENCE VYTKGKLQRL SKEHIGLAGK VKVGTGVMVE CDSLRIFNVV GPRKGKHERD DATA SEQUENCE LLIKAYNTIN NEQGTPLTPI LSCGIFGIKL ETSLEVLLDV CNTKEVKVFV DATA SEQUENCE YTDTEVCKVK DFVSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.621 176.600 0.035 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 K N 0.276 120.693 120.400 0.028 0.000 2.243 2 K HA 0.118 4.430 4.320 -0.013 0.000 0.201 2 K C 0.734 177.378 176.600 0.073 0.000 1.051 2 K CA 0.257 56.569 56.287 0.041 0.000 0.970 2 K CB 0.091 32.608 32.500 0.027 0.000 0.755 2 K HN 0.314 nan 8.250 nan 0.000 0.465 3 L N 2.463 123.745 121.223 0.099 0.000 2.265 3 L HA 0.151 4.484 4.340 -0.013 0.000 0.288 3 L C -0.704 176.319 176.870 0.256 0.000 1.058 3 L CA -0.069 54.871 54.840 0.166 0.000 0.809 3 L CB 0.560 42.721 42.059 0.170 0.000 1.179 3 L HN 0.032 nan 8.230 nan 0.000 0.429 4 N N 3.393 122.210 118.700 0.194 0.000 2.520 4 N HA 0.449 5.181 4.740 -0.013 0.000 0.273 4 N C -0.306 175.260 175.510 0.093 0.000 1.155 4 N CA -0.370 52.770 53.050 0.150 0.000 0.967 4 N CB 0.892 39.432 38.487 0.089 0.000 1.092 4 N HN 0.827 nan 8.380 nan 0.000 0.457 5 A N 1.754 124.474 122.820 -0.167 0.000 2.462 5 A HA 0.092 4.404 4.320 -0.013 0.000 0.243 5 A C 0.612 178.073 177.584 -0.204 0.000 1.076 5 A CA -0.198 51.461 52.037 -0.630 0.000 0.773 5 A CB -0.279 18.209 19.000 -0.854 0.000 1.010 5 A HN 0.838 nan 8.150 nan 0.000 0.493 6 F N 0.820 120.689 119.950 -0.134 0.000 2.743 6 F HA 0.528 5.045 4.527 -0.017 0.000 0.297 6 F C -0.083 175.704 175.800 -0.022 0.000 1.131 6 F CA -0.525 57.451 58.000 -0.041 0.000 1.426 6 F CB -0.089 38.905 39.000 -0.010 0.000 1.116 6 F HN 0.331 nan 8.300 nan 0.000 0.583 7 L N 0.710 121.783 121.223 -0.249 0.000 2.643 7 L HA 0.634 4.966 4.340 -0.013 0.000 0.257 7 L C -1.866 174.983 176.870 -0.036 0.000 0.922 7 L CA -0.879 53.914 54.840 -0.077 0.000 0.909 7 L CB 2.041 44.062 42.059 -0.063 0.000 1.424 7 L HN -0.192 nan 8.230 nan 0.000 0.422 8 V N 3.916 123.850 119.914 0.033 0.000 2.487 8 V HA 0.487 4.599 4.120 -0.013 0.000 0.298 8 V C -1.239 174.956 176.094 0.168 0.000 1.028 8 V CA -0.475 61.854 62.300 0.049 0.000 0.860 8 V CB 1.537 33.350 31.823 -0.017 0.000 0.991 8 V HN 0.839 nan 8.190 nan 0.000 0.427 9 H N 3.824 122.943 119.070 0.082 0.000 2.866 9 H HA 0.425 4.973 4.556 -0.013 0.000 0.287 9 H C 0.274 175.626 175.328 0.041 0.000 1.106 9 H CA 0.216 56.320 56.048 0.094 0.000 1.396 9 H CB 0.566 30.452 29.762 0.206 0.000 1.469 9 H HN 0.882 nan 8.280 nan 0.000 0.500 10 D N 2.380 122.667 120.400 -0.190 0.000 4.049 10 D HA -0.345 4.287 4.640 -0.013 0.000 0.154 10 D C 1.007 177.259 176.300 -0.080 0.000 0.764 10 D CA 2.447 56.352 54.000 -0.158 0.000 1.058 10 D CB -0.748 39.920 40.800 -0.219 0.000 0.472 10 D HN 0.700 nan 8.370 nan 0.000 0.449 11 N N 0.425 119.082 118.700 -0.072 0.000 2.398 11 N HA 0.040 4.773 4.740 -0.013 0.000 0.188 11 N C -0.066 175.399 175.510 -0.076 0.000 1.122 11 N CA 0.330 53.346 53.050 -0.057 0.000 0.866 11 N CB 0.350 38.810 38.487 -0.045 0.000 0.970 11 N HN 0.240 nan 8.380 nan 0.000 0.462 12 V N 0.897 120.755 119.914 -0.094 0.000 2.448 12 V HA 0.709 4.822 4.120 -0.013 0.000 0.295 12 V C -0.104 175.796 176.094 -0.323 0.000 1.025 12 V CA -1.134 61.027 62.300 -0.231 0.000 0.859 12 V CB 1.225 32.888 31.823 -0.266 0.000 0.988 12 V HN 0.352 nan 8.190 nan 0.000 0.431 13 A N 4.790 127.364 122.820 -0.409 0.000 2.342 13 A HA 0.926 5.238 4.320 -0.013 0.000 0.323 13 A C -1.175 176.033 177.584 -0.626 0.000 1.125 13 A CA -0.375 51.426 52.037 -0.393 0.000 0.785 13 A CB 0.824 19.716 19.000 -0.180 0.000 1.221 13 A HN 0.619 nan 8.150 nan 0.000 0.463 14 F N 1.107 120.706 119.950 -0.586 0.000 2.469 14 F HA 0.646 5.163 4.527 -0.017 0.000 0.332 14 F C -0.563 174.631 175.800 -1.010 0.000 1.103 14 F CA -0.163 57.412 58.000 -0.708 0.000 0.979 14 F CB 1.651 40.013 39.000 -1.064 0.000 1.137 14 F HN 0.513 nan 8.300 nan 0.000 0.463 15 Y N 0.652 120.945 120.300 -0.011 0.000 2.536 15 Y HA 0.467 5.009 4.550 -0.013 0.000 0.347 15 Y C -0.469 175.746 175.900 0.526 0.000 1.000 15 Y CA -1.134 57.101 58.100 0.226 0.000 1.051 15 Y CB 1.988 40.538 38.460 0.149 0.000 1.259 15 Y HN 0.468 nan 8.280 nan 0.000 0.468 16 Q N 1.337 121.523 119.800 0.643 0.000 2.333 16 Q HA 0.745 5.077 4.340 -0.013 0.000 0.267 16 Q C -0.810 175.393 176.000 0.338 0.000 1.012 16 Q CA -0.594 55.480 55.803 0.450 0.000 0.824 16 Q CB 1.848 30.731 28.738 0.242 0.000 1.290 16 Q HN 0.989 nan 8.270 nan 0.000 0.449 17 G N 2.528 111.540 108.800 0.354 0.000 2.355 17 G HA2 0.208 4.160 3.960 -0.013 0.000 0.296 17 G HA3 0.208 4.160 3.960 -0.013 0.000 0.296 17 G C -1.648 173.483 174.900 0.385 0.000 1.507 17 G CA -0.512 44.766 45.100 0.296 0.000 0.823 17 G HN 0.772 nan 8.290 nan 0.000 0.569 18 D N -0.742 119.849 120.400 0.318 0.000 2.414 18 D HA 0.375 5.007 4.640 -0.013 0.000 0.251 18 D C 1.710 178.002 176.300 -0.014 0.000 1.252 18 D CA -0.159 53.918 54.000 0.128 0.000 0.999 18 D CB 0.495 41.348 40.800 0.089 0.000 1.093 18 D HN 0.282 nan 8.370 nan 0.000 0.515 19 V N 0.370 120.230 119.914 -0.090 0.000 2.295 19 V HA -0.235 3.877 4.120 -0.013 0.000 0.246 19 V C 1.793 177.730 176.094 -0.261 0.000 1.049 19 V CA 2.215 64.383 62.300 -0.220 0.000 1.024 19 V CB -0.705 31.011 31.823 -0.179 0.000 0.648 19 V HN 0.537 nan 8.190 nan 0.000 0.447 20 D N 0.021 120.364 120.400 -0.095 0.000 2.116 20 D HA -0.173 4.459 4.640 -0.013 0.000 0.193 20 D C 2.264 178.541 176.300 -0.038 0.000 0.998 20 D CA 2.155 56.155 54.000 -0.000 0.000 0.836 20 D CB -0.437 40.431 40.800 0.114 0.000 0.951 20 D HN 0.422 nan 8.370 nan 0.000 0.449 21 T N 0.765 115.308 114.554 -0.018 0.000 2.674 21 T HA -0.120 4.223 4.350 -0.013 0.000 0.265 21 T C 2.257 176.921 174.700 -0.060 0.000 1.039 21 T CA 1.965 64.066 62.100 0.001 0.000 1.150 21 T CB -0.367 68.536 68.868 0.058 0.000 0.864 21 T HN 0.178 nan 8.240 nan 0.000 0.427 22 V N 0.101 119.920 119.914 -0.158 0.000 2.453 22 V HA -0.030 4.082 4.120 -0.013 0.000 0.247 22 V C 2.411 178.379 176.094 -0.209 0.000 1.048 22 V CA 1.035 63.173 62.300 -0.270 0.000 1.049 22 V CB -1.207 30.277 31.823 -0.565 0.000 0.672 22 V HN 0.301 nan 8.190 nan 0.000 0.457 23 V N 1.808 121.576 119.914 -0.245 0.000 2.343 23 V HA -0.181 3.931 4.120 -0.013 0.000 0.247 23 V C 2.532 178.614 176.094 -0.020 0.000 1.051 23 V CA 2.481 64.726 62.300 -0.092 0.000 1.036 23 V CB -1.064 30.501 31.823 -0.431 0.000 0.654 23 V HN 0.635 nan 8.190 nan 0.000 0.451 24 N N 0.183 118.855 118.700 -0.047 0.000 2.463 24 N HA -0.007 4.725 4.740 -0.013 0.000 0.181 24 N C 1.645 177.143 175.510 -0.020 0.000 1.078 24 N CA 1.164 54.209 53.050 -0.009 0.000 0.902 24 N CB 0.474 38.982 38.487 0.034 0.000 0.970 24 N HN 0.551 nan 8.380 nan 0.000 0.451 25 G N -0.189 108.594 108.800 -0.028 0.000 2.850 25 G HA2 0.217 4.169 3.960 -0.013 0.000 0.211 25 G HA3 0.217 4.169 3.960 -0.013 0.000 0.211 25 G C 0.278 175.144 174.900 -0.057 0.000 1.124 25 G CA 0.090 45.176 45.100 -0.022 0.000 0.769 25 G HN 0.010 nan 8.290 nan 0.000 0.535 26 V N 0.817 120.679 119.914 -0.086 0.000 2.680 26 V HA 0.374 4.487 4.120 -0.013 0.000 0.309 26 V C -1.292 174.756 176.094 -0.076 0.000 1.052 26 V CA -1.042 61.164 62.300 -0.156 0.000 0.908 26 V CB 2.119 33.728 31.823 -0.356 0.000 1.001 26 V HN 0.102 nan 8.190 nan 0.000 0.431 27 D N 4.055 124.389 120.400 -0.110 0.000 2.339 27 D HA 0.529 5.161 4.640 -0.013 0.000 0.241 27 D C -0.774 175.462 176.300 -0.107 0.000 1.183 27 D CA 0.090 53.985 54.000 -0.175 0.000 0.859 27 D CB 0.265 41.002 40.800 -0.105 0.000 1.067 27 D HN 0.358 nan 8.370 nan 0.000 0.484 28 F N 0.855 120.702 119.950 -0.172 0.000 2.662 28 F HA 0.473 4.998 4.527 -0.003 0.000 0.312 28 F C 0.289 175.995 175.800 -0.157 0.000 1.113 28 F CA -0.942 56.938 58.000 -0.199 0.000 0.951 28 F CB 0.912 39.755 39.000 -0.262 0.000 1.344 28 F HN -0.034 nan 8.300 nan 0.000 0.462 29 D N 0.607 121.017 120.400 0.016 0.000 2.262 29 D HA 0.112 4.745 4.640 -0.013 0.000 0.212 29 D C -0.162 176.298 176.300 0.268 0.000 0.964 29 D CA 1.689 55.715 54.000 0.042 0.000 0.875 29 D CB 0.353 41.189 40.800 0.061 0.000 0.996 29 D HN 0.391 nan 8.370 nan 0.000 0.497 30 F N -0.515 119.623 119.950 0.314 0.000 2.601 30 F HA 0.534 5.049 4.527 -0.021 0.000 0.309 30 F C -1.070 174.828 175.800 0.162 0.000 1.089 30 F CA -1.505 56.653 58.000 0.262 0.000 0.940 30 F CB 1.312 40.359 39.000 0.079 0.000 1.273 30 F HN -0.322 nan 8.300 nan 0.000 0.450 31 I N 3.243 123.940 120.570 0.212 0.000 2.385 31 I HA 0.565 4.728 4.170 -0.013 0.000 0.294 31 I C -0.930 175.316 176.117 0.216 0.000 0.988 31 I CA -1.060 60.163 61.300 -0.129 0.000 1.265 31 I CB 1.513 39.278 38.000 -0.391 0.000 1.388 31 I HN 0.595 nan 8.210 nan 0.000 0.480 32 V N 6.946 126.992 119.914 0.220 0.000 2.461 32 V HA 0.189 4.302 4.120 -0.013 0.000 0.275 32 V C 0.113 176.283 176.094 0.126 0.000 1.047 32 V CA -0.453 61.999 62.300 0.252 0.000 0.955 32 V CB 1.148 33.119 31.823 0.246 0.000 0.988 32 V HN 0.700 nan 8.190 nan 0.000 0.471 33 N N 3.733 122.466 118.700 0.056 0.000 2.438 33 N HA 0.434 5.167 4.740 -0.013 0.000 0.282 33 N C -0.060 175.423 175.510 -0.045 0.000 1.037 33 N CA -0.369 52.675 53.050 -0.010 0.000 0.942 33 N CB 1.645 40.092 38.487 -0.066 0.000 1.136 33 N HN 0.796 nan 8.380 nan 0.000 0.481 34 A N 2.846 125.624 122.820 -0.070 0.000 2.915 34 A HA 0.578 4.891 4.320 -0.013 0.000 0.292 34 A C 0.335 177.857 177.584 -0.103 0.000 1.632 34 A CA -0.438 51.526 52.037 -0.120 0.000 1.337 34 A CB -1.094 17.792 19.000 -0.191 0.000 1.111 34 A HN 0.769 nan 8.150 nan 0.000 0.569 35 A N 2.841 125.645 122.820 -0.026 0.000 2.264 35 A HA 0.638 4.950 4.320 -0.013 0.000 0.304 35 A C 0.387 178.041 177.584 0.116 0.000 1.100 35 A CA -0.490 51.584 52.037 0.062 0.000 0.839 35 A CB 0.320 19.382 19.000 0.104 0.000 1.121 35 A HN 0.928 nan 8.150 nan 0.000 0.496 36 N N -1.009 117.774 118.700 0.138 0.000 2.502 36 N HA 0.278 5.010 4.740 -0.013 0.000 0.280 36 N C 0.495 176.053 175.510 0.081 0.000 1.223 36 N CA -0.075 53.097 53.050 0.203 0.000 0.966 36 N CB 0.410 39.019 38.487 0.204 0.000 1.203 36 N HN 0.731 nan 8.380 nan 0.000 0.565 37 E N -0.852 119.379 120.200 0.052 0.000 2.268 37 E HA -0.176 4.166 4.350 -0.013 0.000 0.195 37 E C 0.104 176.708 176.600 0.006 0.000 0.995 37 E CA 0.882 57.290 56.400 0.013 0.000 0.836 37 E CB -0.366 29.327 29.700 -0.011 0.000 0.763 37 E HN 0.473 nan 8.360 nan 0.000 0.491 38 N N 1.041 119.737 118.700 -0.008 0.000 2.398 38 N HA 0.094 4.827 4.740 -0.013 0.000 0.188 38 N C 0.205 175.671 175.510 -0.074 0.000 1.122 38 N CA 0.253 53.285 53.050 -0.030 0.000 0.866 38 N CB 0.172 38.637 38.487 -0.036 0.000 0.970 38 N HN 0.212 nan 8.380 nan 0.000 0.462 39 L N -0.224 120.943 121.223 -0.093 0.000 3.829 39 L HA -0.260 4.072 4.340 -0.013 0.000 0.440 39 L C -0.190 176.302 176.870 -0.629 0.000 1.192 39 L CA 0.056 54.746 54.840 -0.250 0.000 0.848 39 L CB -1.973 40.046 42.059 -0.068 0.000 1.744 39 L HN 0.095 nan 8.230 nan 0.000 0.920 40 A N -0.078 122.492 122.820 -0.417 0.000 2.412 40 A HA 0.499 4.812 4.320 -0.013 0.000 0.334 40 A C 0.486 177.911 177.584 -0.265 0.000 1.419 40 A CA -0.457 51.388 52.037 -0.320 0.000 0.930 40 A CB -0.036 18.888 19.000 -0.127 0.000 1.149 40 A HN 0.345 nan 8.150 nan 0.000 0.515 41 H N 2.807 121.884 119.070 0.011 0.000 2.970 41 H HA 0.175 4.671 4.556 -0.101 0.000 0.226 41 H C 1.455 176.783 175.328 -0.001 0.000 1.909 41 H CA 0.455 56.504 56.048 0.002 0.000 1.388 41 H CB -0.056 29.709 29.762 0.006 0.000 1.773 41 H HN 0.725 nan 8.280 nan 0.000 0.559 42 G N 0.337 109.172 108.800 0.059 0.000 2.603 42 G HA2 0.162 4.115 3.960 -0.013 0.000 0.214 42 G HA3 0.162 4.115 3.960 -0.013 0.000 0.214 42 G C 0.801 175.717 174.900 0.027 0.000 1.140 42 G CA 0.474 45.595 45.100 0.034 0.000 0.800 42 G HN 0.618 nan 8.290 nan 0.000 0.533 43 G N -2.557 106.255 108.800 0.020 0.000 2.727 43 G HA2 0.606 4.559 3.960 -0.013 0.000 0.289 43 G HA3 0.606 4.559 3.960 -0.013 0.000 0.289 43 G C 0.421 175.307 174.900 -0.023 0.000 1.418 43 G CA 0.075 45.174 45.100 -0.002 0.000 0.818 43 G HN 1.181 nan 8.290 nan 0.000 0.486 44 G N -0.579 108.197 108.800 -0.040 0.000 2.582 44 G HA2 -0.081 3.871 3.960 -0.013 0.000 0.288 44 G HA3 -0.081 3.871 3.960 -0.013 0.000 0.288 44 G C 1.269 176.125 174.900 -0.074 0.000 1.247 44 G CA 1.046 46.104 45.100 -0.069 0.000 0.972 44 G HN 1.861 nan 8.290 nan 0.000 0.557 45 L N 0.686 121.858 121.223 -0.086 0.000 2.042 45 L HA 0.203 4.536 4.340 -0.013 0.000 0.210 45 L C 3.236 180.080 176.870 -0.044 0.000 1.076 45 L CA 3.411 58.214 54.840 -0.061 0.000 0.749 45 L CB -1.161 40.868 42.059 -0.050 0.000 0.893 45 L HN 1.428 nan 8.230 nan 0.000 0.432 46 A N -0.375 122.421 122.820 -0.040 0.000 1.877 46 A HA -0.269 4.044 4.320 -0.013 0.000 0.216 46 A C 2.360 179.944 177.584 -0.001 0.000 1.186 46 A CA 2.036 54.056 52.037 -0.028 0.000 0.620 46 A CB -0.711 18.352 19.000 0.104 0.000 0.822 46 A HN 0.481 nan 8.150 nan 0.000 0.443 47 K N 0.318 120.736 120.400 0.029 0.000 2.032 47 K HA -0.059 4.253 4.320 -0.013 0.000 0.209 47 K C 1.975 178.584 176.600 0.014 0.000 1.048 47 K CA 1.918 58.226 56.287 0.036 0.000 0.927 47 K CB -0.679 31.834 32.500 0.023 0.000 0.712 47 K HN 0.330 nan 8.250 nan 0.000 0.441 48 A N 0.522 123.336 122.820 -0.010 0.000 1.933 48 A HA -0.094 4.218 4.320 -0.013 0.000 0.218 48 A C 2.271 179.870 177.584 0.026 0.000 1.175 48 A CA 1.620 53.654 52.037 -0.006 0.000 0.628 48 A CB -0.670 18.298 19.000 -0.053 0.000 0.814 48 A HN 0.339 nan 8.150 nan 0.000 0.444 49 L N -0.752 120.468 121.223 -0.005 0.000 2.046 49 L HA -0.196 4.136 4.340 -0.013 0.000 0.208 49 L C 2.421 179.315 176.870 0.039 0.000 1.077 49 L CA 1.729 56.570 54.840 0.003 0.000 0.747 49 L CB -0.485 41.531 42.059 -0.072 0.000 0.896 49 L HN 0.415 nan 8.230 nan 0.000 0.432 50 D N -0.362 120.038 120.400 -0.000 0.000 2.097 50 D HA -0.160 4.473 4.640 -0.013 0.000 0.195 50 D C 2.166 178.498 176.300 0.053 0.000 0.989 50 D CA 1.089 55.106 54.000 0.029 0.000 0.827 50 D CB 0.084 40.921 40.800 0.063 0.000 0.966 50 D HN -0.001 nan 8.370 nan 0.000 0.456 51 V N 0.142 120.089 119.914 0.055 0.000 2.282 51 V HA -0.294 3.818 4.120 -0.013 0.000 0.249 51 V C 2.186 178.312 176.094 0.053 0.000 1.057 51 V CA 2.055 64.383 62.300 0.047 0.000 1.032 51 V CB -0.897 30.952 31.823 0.043 0.000 0.645 51 V HN 0.329 nan 8.190 nan 0.000 0.447 52 Y N 2.001 122.292 120.300 -0.015 0.000 2.165 52 Y HA -0.295 4.245 4.550 -0.017 0.000 0.286 52 Y C 2.697 178.593 175.900 -0.006 0.000 1.155 52 Y CA 2.183 60.276 58.100 -0.012 0.000 1.164 52 Y CB -0.419 38.029 38.460 -0.019 0.000 0.978 52 Y HN 0.449 nan 8.280 nan 0.000 0.513 53 T N -2.334 112.271 114.554 0.083 0.000 3.194 53 T HA 0.052 4.394 4.350 -0.013 0.000 0.251 53 T C 0.552 175.234 174.700 -0.030 0.000 1.132 53 T CA 0.402 62.514 62.100 0.020 0.000 1.028 53 T CB -0.524 68.393 68.868 0.083 0.000 0.976 53 T HN 0.413 nan 8.240 nan 0.000 0.535 54 K N 0.588 120.962 120.400 -0.044 0.000 3.071 54 K HA -0.194 4.118 4.320 -0.013 0.000 0.265 54 K C 1.102 177.701 176.600 -0.002 0.000 1.060 54 K CA 0.262 56.529 56.287 -0.033 0.000 0.767 54 K CB -2.146 30.321 32.500 -0.056 0.000 1.241 54 K HN 0.862 nan 8.250 nan 0.000 0.486 55 G N 0.150 108.961 108.800 0.019 0.000 2.199 55 G HA2 -0.408 3.544 3.960 -0.013 0.000 0.254 55 G HA3 -0.408 3.544 3.960 -0.013 0.000 0.254 55 G C 0.735 175.662 174.900 0.044 0.000 0.982 55 G CA 0.925 46.047 45.100 0.036 0.000 0.632 55 G HN 0.425 nan 8.290 nan 0.000 0.529 56 K N -0.118 120.303 120.400 0.036 0.000 2.057 56 K HA 0.076 4.389 4.320 -0.013 0.000 0.207 56 K C 2.500 179.136 176.600 0.060 0.000 1.049 56 K CA 1.707 58.019 56.287 0.041 0.000 0.931 56 K CB -0.192 32.327 32.500 0.032 0.000 0.714 56 K HN 0.451 nan 8.250 nan 0.000 0.440 57 L N 1.555 122.814 121.223 0.059 0.000 2.012 57 L HA -0.223 4.109 4.340 -0.013 0.000 0.210 57 L C 2.336 179.295 176.870 0.149 0.000 1.073 57 L CA 1.927 56.804 54.840 0.061 0.000 0.748 57 L CB -0.742 41.299 42.059 -0.030 0.000 0.891 57 L HN 0.250 nan 8.230 nan 0.000 0.431 58 Q N -0.258 119.650 119.800 0.180 0.000 2.079 58 Q HA -0.207 4.126 4.340 -0.013 0.000 0.200 58 Q C 2.482 178.554 176.000 0.119 0.000 0.974 58 Q CA 1.864 57.798 55.803 0.219 0.000 0.840 58 Q CB -0.306 28.530 28.738 0.163 0.000 0.898 58 Q HN 0.538 nan 8.270 nan 0.000 0.430 59 R N -0.532 120.020 120.500 0.087 0.000 2.070 59 R HA -0.103 4.229 4.340 -0.013 0.000 0.233 59 R C 2.164 178.506 176.300 0.071 0.000 1.137 59 R CA 1.577 57.715 56.100 0.063 0.000 0.945 59 R CB -0.375 29.954 30.300 0.047 0.000 0.845 59 R HN 0.360 nan 8.270 nan 0.000 0.430 60 L N 0.261 121.532 121.223 0.080 0.000 2.083 60 L HA -0.137 4.196 4.340 -0.013 0.000 0.209 60 L C 2.513 179.453 176.870 0.116 0.000 1.083 60 L CA 1.144 56.036 54.840 0.087 0.000 0.752 60 L CB -0.294 41.812 42.059 0.078 0.000 0.899 60 L HN 0.241 nan 8.230 nan 0.000 0.433 61 S N -0.146 115.636 115.700 0.137 0.000 2.356 61 S HA -0.233 4.229 4.470 -0.013 0.000 0.223 61 S C 1.961 176.632 174.600 0.118 0.000 1.032 61 S CA 1.514 59.806 58.200 0.154 0.000 1.005 61 S CB -0.196 63.135 63.200 0.218 0.000 0.867 61 S HN 0.349 nan 8.310 nan 0.000 0.449 62 K N 1.311 121.755 120.400 0.074 0.000 2.074 62 K HA -0.202 4.111 4.320 -0.013 0.000 0.209 62 K C 1.885 178.513 176.600 0.048 0.000 1.048 62 K CA 1.682 57.995 56.287 0.043 0.000 0.926 62 K CB -0.177 32.340 32.500 0.029 0.000 0.713 62 K HN 0.405 nan 8.250 nan 0.000 0.444 63 E N -0.782 119.456 120.200 0.063 0.000 2.077 63 E HA -0.244 4.098 4.350 -0.013 0.000 0.193 63 E C 2.069 178.702 176.600 0.055 0.000 0.989 63 E CA 1.561 57.992 56.400 0.051 0.000 0.800 63 E CB -0.231 29.503 29.700 0.056 0.000 0.746 63 E HN 0.488 nan 8.360 nan 0.000 0.452 64 H N 0.833 119.916 119.070 0.021 0.000 2.290 64 H HA -0.116 4.433 4.556 -0.012 0.000 0.298 64 H C 1.977 177.311 175.328 0.009 0.000 1.087 64 H CA 1.742 57.801 56.048 0.019 0.000 1.291 64 H CB -0.022 29.757 29.762 0.029 0.000 1.369 64 H HN 0.042 nan 8.280 nan 0.000 0.492 65 I N 0.554 121.142 120.570 0.030 0.000 2.208 65 I HA -0.178 3.984 4.170 -0.013 0.000 0.245 65 I C 2.691 178.759 176.117 -0.082 0.000 1.097 65 I CA 1.504 62.789 61.300 -0.025 0.000 1.363 65 I CB -1.604 36.415 38.000 0.031 0.000 1.051 65 I HN 0.558 nan 8.210 nan 0.000 0.413 66 G N 0.706 109.473 108.800 -0.054 0.000 2.450 66 G HA2 -0.184 3.769 3.960 -0.013 0.000 0.220 66 G HA3 -0.184 3.769 3.960 -0.013 0.000 0.220 66 G C 1.816 176.673 174.900 -0.072 0.000 1.130 66 G CA 0.474 45.544 45.100 -0.049 0.000 0.760 66 G HN 0.329 nan 8.290 nan 0.000 0.557 67 L N -0.269 120.886 121.223 -0.113 0.000 2.168 67 L HA 0.259 4.591 4.340 -0.013 0.000 0.203 67 L C 3.028 179.804 176.870 -0.157 0.000 1.078 67 L CA 0.972 55.739 54.840 -0.121 0.000 0.780 67 L CB -0.036 41.951 42.059 -0.121 0.000 0.939 67 L HN 0.260 nan 8.230 nan 0.000 0.451 68 A N -0.710 121.945 122.820 -0.274 0.000 2.197 68 A HA 0.489 4.802 4.320 -0.013 0.000 0.210 68 A C 1.188 178.681 177.584 -0.152 0.000 1.180 68 A CA 0.601 52.477 52.037 -0.269 0.000 0.846 68 A CB -0.080 18.586 19.000 -0.557 0.000 0.884 68 A HN 0.403 nan 8.150 nan 0.000 0.487 69 G N -0.014 108.710 108.800 -0.127 0.000 2.725 69 G HA2 -0.195 3.757 3.960 -0.013 0.000 0.220 69 G HA3 -0.195 3.757 3.960 -0.013 0.000 0.220 69 G C -0.389 174.499 174.900 -0.019 0.000 1.357 69 G CA -0.274 44.791 45.100 -0.058 0.000 0.866 69 G HN 0.558 nan 8.290 nan 0.000 0.548 70 K N -0.779 119.619 120.400 -0.004 0.000 2.518 70 K HA 0.290 4.603 4.320 -0.013 0.000 0.276 70 K C 0.547 177.168 176.600 0.036 0.000 0.974 70 K CA -0.020 56.275 56.287 0.013 0.000 0.986 70 K CB 0.618 33.116 32.500 -0.005 0.000 0.901 70 K HN 0.455 nan 8.250 nan 0.000 0.497 71 V N 3.660 123.601 119.914 0.044 0.000 2.461 71 V HA 0.062 4.175 4.120 -0.013 0.000 0.275 71 V C 0.479 176.575 176.094 0.003 0.000 1.047 71 V CA -0.496 61.828 62.300 0.039 0.000 0.955 71 V CB 1.031 32.867 31.823 0.021 0.000 0.988 71 V HN 0.632 nan 8.190 nan 0.000 0.471 72 K N 3.822 124.221 120.400 -0.001 0.000 2.448 72 K HA 0.219 4.532 4.320 -0.013 0.000 0.278 72 K C -0.355 176.226 176.600 -0.032 0.000 1.009 72 K CA -0.419 55.858 56.287 -0.017 0.000 0.995 72 K CB 0.821 33.315 32.500 -0.009 0.000 0.917 72 K HN 0.496 nan 8.250 nan 0.000 0.481 73 V N 3.903 123.792 119.914 -0.043 0.000 2.617 73 V HA 0.072 4.185 4.120 -0.013 0.000 0.304 73 V C 1.449 177.515 176.094 -0.046 0.000 1.040 73 V CA 1.547 63.815 62.300 -0.053 0.000 1.149 73 V CB 0.494 32.273 31.823 -0.073 0.000 0.914 73 V HN 1.175 nan 8.190 nan 0.000 0.487 74 G N 3.491 112.258 108.800 -0.056 0.000 2.195 74 G HA2 -0.227 3.726 3.960 -0.013 0.000 0.246 74 G HA3 -0.227 3.726 3.960 -0.013 0.000 0.246 74 G C 0.326 175.190 174.900 -0.059 0.000 0.984 74 G CA 0.442 45.509 45.100 -0.054 0.000 0.633 74 G HN 1.222 nan 8.290 nan 0.000 0.525 75 T N -1.858 112.653 114.554 -0.073 0.000 2.938 75 T HA 0.830 5.172 4.350 -0.013 0.000 0.285 75 T C 0.309 174.894 174.700 -0.193 0.000 1.028 75 T CA 0.248 62.299 62.100 -0.082 0.000 1.005 75 T CB 2.469 71.316 68.868 -0.035 0.000 1.157 75 T HN 1.643 nan 8.240 nan 0.000 0.550 76 G N -0.710 107.942 108.800 -0.248 0.000 2.619 76 G HA2 0.614 4.567 3.960 -0.013 0.000 0.296 76 G HA3 0.614 4.567 3.960 -0.013 0.000 0.296 76 G C -1.772 172.967 174.900 -0.268 0.000 1.334 76 G CA -0.804 43.956 45.100 -0.567 0.000 0.934 76 G HN 0.861 nan 8.290 nan 0.000 0.476 77 V N 1.632 121.374 119.914 -0.286 0.000 2.482 77 V HA 0.431 4.544 4.120 -0.013 0.000 0.295 77 V C -0.266 175.858 176.094 0.051 0.000 1.026 77 V CA -0.630 61.594 62.300 -0.127 0.000 0.856 77 V CB 1.551 33.138 31.823 -0.393 0.000 1.001 77 V HN 0.844 nan 8.190 nan 0.000 0.424 78 M N 6.391 126.109 119.600 0.197 0.000 2.185 78 M HA 0.565 5.037 4.480 -0.013 0.000 0.357 78 M C -0.964 175.362 176.300 0.044 0.000 1.260 78 M CA 0.333 55.733 55.300 0.166 0.000 1.124 78 M CB 1.121 33.711 32.600 -0.016 0.000 1.600 78 M HN 0.397 nan 8.290 nan 0.000 0.467 79 V N 5.002 124.949 119.914 0.055 0.000 2.531 79 V HA 0.383 4.496 4.120 -0.013 0.000 0.301 79 V C -0.687 175.439 176.094 0.054 0.000 1.034 79 V CA -0.817 61.510 62.300 0.044 0.000 0.865 79 V CB 1.764 33.615 31.823 0.047 0.000 0.995 79 V HN 0.822 nan 8.190 nan 0.000 0.424 80 E N 3.572 123.800 120.200 0.046 0.000 2.115 80 E HA 0.342 4.684 4.350 -0.013 0.000 0.282 80 E C -1.127 175.504 176.600 0.051 0.000 0.987 80 E CA -0.433 55.997 56.400 0.049 0.000 0.797 80 E CB 0.855 30.575 29.700 0.034 0.000 1.086 80 E HN 0.765 nan 8.360 nan 0.000 0.397 81 C N 6.793 126.131 119.300 0.064 0.000 2.248 81 C HA 0.275 4.727 4.460 -0.013 0.000 0.320 81 C C 0.158 175.184 174.990 0.061 0.000 1.065 81 C CA -0.799 58.257 59.018 0.063 0.000 1.558 81 C CB -1.535 26.252 27.740 0.078 0.000 1.787 81 C HN 0.969 nan 8.230 nan 0.000 0.426 82 D N 1.884 122.309 120.400 0.041 0.000 3.955 82 D HA -0.235 4.398 4.640 -0.013 0.000 0.142 82 D C 1.486 177.808 176.300 0.037 0.000 0.877 82 D CA 2.163 56.182 54.000 0.032 0.000 1.100 82 D CB -1.326 39.489 40.800 0.025 0.000 0.533 82 D HN 0.604 nan 8.370 nan 0.000 0.546 83 S N -0.121 115.603 115.700 0.040 0.000 2.603 83 S HA 0.200 4.662 4.470 -0.013 0.000 0.220 83 S C 0.695 175.321 174.600 0.043 0.000 0.967 83 S CA 0.002 58.219 58.200 0.028 0.000 0.920 83 S CB 0.192 63.398 63.200 0.010 0.000 0.773 83 S HN 0.379 nan 8.310 nan 0.000 0.529 84 L N 2.726 124.001 121.223 0.088 0.000 2.280 84 L HA 0.526 4.858 4.340 -0.013 0.000 0.287 84 L C -0.480 176.470 176.870 0.133 0.000 1.023 84 L CA -0.682 54.236 54.840 0.130 0.000 0.819 84 L CB 1.212 43.379 42.059 0.180 0.000 1.212 84 L HN 0.052 nan 8.230 nan 0.000 0.420 85 R N 6.246 126.846 120.500 0.166 0.000 2.229 85 R HA 0.575 4.907 4.340 -0.013 0.000 0.328 85 R C -0.965 175.467 176.300 0.221 0.000 1.009 85 R CA -0.364 55.834 56.100 0.164 0.000 0.864 85 R CB 1.060 31.455 30.300 0.158 0.000 1.085 85 R HN 0.600 nan 8.270 nan 0.000 0.453 86 I N 3.704 124.371 120.570 0.162 0.000 2.382 86 I HA 0.219 4.382 4.170 -0.013 0.000 0.286 86 I C -0.789 175.451 176.117 0.204 0.000 1.002 86 I CA -0.747 60.652 61.300 0.165 0.000 1.135 86 I CB 1.209 39.252 38.000 0.072 0.000 1.288 86 I HN 0.425 nan 8.210 nan 0.000 0.448 87 F N 6.926 126.899 119.950 0.039 0.000 2.313 87 F HA 0.366 4.892 4.527 -0.003 0.000 0.369 87 F C 0.283 176.073 175.800 -0.016 0.000 1.109 87 F CA -1.107 56.857 58.000 -0.059 0.000 1.132 87 F CB 0.338 39.229 39.000 -0.183 0.000 1.291 87 F HN 0.386 nan 8.300 nan 0.000 0.496 88 N N 5.883 124.497 118.700 -0.143 0.000 2.402 88 N HA 0.175 4.908 4.740 -0.013 0.000 0.252 88 N C -0.943 174.347 175.510 -0.367 0.000 1.118 88 N CA 0.029 52.976 53.050 -0.172 0.000 0.945 88 N CB 1.618 40.073 38.487 -0.053 0.000 1.147 88 N HN 0.204 nan 8.380 nan 0.000 0.495 89 V N 2.740 122.462 119.914 -0.320 0.000 2.417 89 V HA 0.259 4.372 4.120 -0.013 0.000 0.291 89 V C 0.321 176.321 176.094 -0.156 0.000 1.024 89 V CA -0.867 61.229 62.300 -0.339 0.000 0.861 89 V CB 2.047 33.651 31.823 -0.364 0.000 0.985 89 V HN 0.238 nan 8.190 nan 0.000 0.436 90 V N 4.601 124.446 119.914 -0.114 0.000 2.334 90 V HA 0.528 4.640 4.120 -0.013 0.000 0.267 90 V C 0.994 177.088 176.094 -0.000 0.000 1.040 90 V CA -0.221 62.079 62.300 -0.000 0.000 0.866 90 V CB 0.898 32.720 31.823 -0.002 0.000 1.019 90 V HN 0.956 nan 8.190 nan 0.000 0.468 91 G N 6.419 115.272 108.800 0.088 0.000 2.537 91 G HA2 0.545 4.497 3.960 -0.013 0.000 0.273 91 G HA3 0.545 4.497 3.960 -0.013 0.000 0.273 91 G C -2.422 172.509 174.900 0.053 0.000 1.189 91 G CA -1.066 44.069 45.100 0.059 0.000 0.881 91 G HN 0.547 nan 8.290 nan 0.000 0.535 92 P HA 0.230 nan 4.420 nan 0.000 0.274 92 P C -0.262 176.930 177.300 -0.181 0.000 1.246 92 P CA -0.423 62.604 63.100 -0.121 0.000 0.795 92 P CB 1.383 33.050 31.700 -0.054 0.000 1.006 93 R N 0.253 120.562 120.500 -0.317 0.000 2.543 93 R HA 0.257 4.589 4.340 -0.013 0.000 0.268 93 R C 0.712 176.966 176.300 -0.077 0.000 1.067 93 R CA -0.783 55.175 56.100 -0.238 0.000 1.142 93 R CB 0.453 30.568 30.300 -0.309 0.000 1.110 93 R HN 0.449 nan 8.270 nan 0.000 0.549 94 K N 0.427 120.815 120.400 -0.020 0.000 2.524 94 K HA 0.121 4.433 4.320 -0.013 0.000 0.279 94 K C -0.218 176.377 176.600 -0.009 0.000 0.993 94 K CA 0.825 57.114 56.287 0.003 0.000 1.030 94 K CB 0.287 32.797 32.500 0.017 0.000 0.891 94 K HN 0.789 nan 8.250 nan 0.000 0.488 95 G N 2.519 111.325 108.800 0.010 0.000 2.321 95 G HA2 -0.019 3.933 3.960 -0.013 0.000 0.298 95 G HA3 -0.019 3.933 3.960 -0.013 0.000 0.298 95 G C -0.448 174.488 174.900 0.059 0.000 1.385 95 G CA -0.724 44.388 45.100 0.020 0.000 0.856 95 G HN 0.556 nan 8.290 nan 0.000 0.584 96 K N -0.899 119.562 120.400 0.102 0.000 2.063 96 K HA -0.074 4.238 4.320 -0.013 0.000 0.208 96 K C 1.283 177.975 176.600 0.153 0.000 1.048 96 K CA 1.543 57.920 56.287 0.149 0.000 0.928 96 K CB -0.136 32.508 32.500 0.240 0.000 0.713 96 K HN 0.581 nan 8.250 nan 0.000 0.442 97 H N -0.155 118.909 119.070 -0.010 0.000 2.505 97 H HA 0.029 4.577 4.556 -0.013 0.000 0.289 97 H C 1.250 176.574 175.328 -0.006 0.000 1.052 97 H CA 0.026 56.070 56.048 -0.007 0.000 1.156 97 H CB 0.465 30.220 29.762 -0.012 0.000 1.507 97 H HN 0.421 nan 8.280 nan 0.000 0.548 98 E N 1.675 121.933 120.200 0.096 0.000 2.085 98 E HA -0.246 4.097 4.350 -0.013 0.000 0.194 98 E C 2.157 178.790 176.600 0.054 0.000 0.994 98 E CA 0.802 57.236 56.400 0.055 0.000 0.801 98 E CB -0.077 29.647 29.700 0.040 0.000 0.743 98 E HN 0.322 nan 8.360 nan 0.000 0.453 99 R N 1.211 121.740 120.500 0.049 0.000 2.073 99 R HA -0.211 4.121 4.340 -0.013 0.000 0.234 99 R C 2.065 178.400 176.300 0.057 0.000 1.134 99 R CA 2.131 58.263 56.100 0.052 0.000 0.952 99 R CB -0.424 29.897 30.300 0.035 0.000 0.850 99 R HN 0.252 nan 8.270 nan 0.000 0.433 100 D N 0.015 120.441 120.400 0.043 0.000 2.116 100 D HA -0.198 4.434 4.640 -0.013 0.000 0.193 100 D C 1.945 178.278 176.300 0.056 0.000 0.998 100 D CA 1.663 55.692 54.000 0.047 0.000 0.836 100 D CB -0.035 40.794 40.800 0.048 0.000 0.951 100 D HN 0.345 nan 8.370 nan 0.000 0.449 101 L N -0.354 120.901 121.223 0.053 0.000 2.131 101 L HA -0.022 4.310 4.340 -0.013 0.000 0.206 101 L C 2.565 179.444 176.870 0.015 0.000 1.087 101 L CA 0.286 55.144 54.840 0.028 0.000 0.767 101 L CB -0.269 41.798 42.059 0.012 0.000 0.917 101 L HN 0.171 nan 8.230 nan 0.000 0.441 102 L N -0.301 120.945 121.223 0.038 0.000 2.046 102 L HA -0.246 4.087 4.340 -0.013 0.000 0.208 102 L C 2.496 179.450 176.870 0.139 0.000 1.077 102 L CA 1.443 56.316 54.840 0.055 0.000 0.747 102 L CB -0.332 41.816 42.059 0.148 0.000 0.896 102 L HN 0.204 nan 8.230 nan 0.000 0.432 103 I N -0.270 120.388 120.570 0.147 0.000 2.163 103 I HA -0.358 3.804 4.170 -0.013 0.000 0.243 103 I C 2.559 178.751 176.117 0.125 0.000 1.085 103 I CA 1.511 62.906 61.300 0.158 0.000 1.347 103 I CB -0.280 37.783 38.000 0.105 0.000 1.044 103 I HN 0.202 nan 8.210 nan 0.000 0.408 104 K N 0.651 121.095 120.400 0.073 0.000 2.032 104 K HA -0.187 4.125 4.320 -0.013 0.000 0.209 104 K C 2.255 178.876 176.600 0.034 0.000 1.048 104 K CA 1.654 57.972 56.287 0.051 0.000 0.927 104 K CB -0.303 32.215 32.500 0.029 0.000 0.712 104 K HN 0.344 nan 8.250 nan 0.000 0.441 105 A N 0.410 123.215 122.820 -0.025 0.000 1.902 105 A HA -0.165 4.148 4.320 -0.013 0.000 0.217 105 A C 1.954 179.484 177.584 -0.090 0.000 1.181 105 A CA 1.265 53.231 52.037 -0.118 0.000 0.623 105 A CB -0.835 18.017 19.000 -0.248 0.000 0.818 105 A HN 0.335 nan 8.150 nan 0.000 0.443 106 Y N 0.257 120.591 120.300 0.057 0.000 2.293 106 Y HA -0.163 4.383 4.550 -0.007 0.000 0.291 106 Y C 2.595 178.549 175.900 0.090 0.000 1.137 106 Y CA 1.091 59.235 58.100 0.074 0.000 1.202 106 Y CB -0.103 38.394 38.460 0.062 0.000 0.990 106 Y HN 0.337 nan 8.280 nan 0.000 0.537 107 N N -0.568 118.262 118.700 0.216 0.000 2.188 107 N HA -0.139 4.594 4.740 -0.013 0.000 0.184 107 N C 1.728 177.335 175.510 0.161 0.000 1.018 107 N CA 1.735 54.882 53.050 0.161 0.000 0.858 107 N CB -0.396 38.161 38.487 0.117 0.000 0.989 107 N HN 0.299 nan 8.380 nan 0.000 0.426 108 T N 1.946 116.589 114.554 0.149 0.000 2.684 108 T HA -0.066 4.276 4.350 -0.013 0.000 0.267 108 T C 2.108 177.007 174.700 0.333 0.000 1.036 108 T CA 0.852 63.064 62.100 0.188 0.000 1.148 108 T CB -0.117 68.806 68.868 0.091 0.000 0.863 108 T HN 0.196 nan 8.240 nan 0.000 0.436 109 I N 1.103 121.875 120.570 0.335 0.000 2.252 109 I HA -0.132 4.031 4.170 -0.013 0.000 0.245 109 I C 2.526 178.868 176.117 0.376 0.000 1.102 109 I CA 1.007 62.586 61.300 0.465 0.000 1.385 109 I CB -0.316 37.930 38.000 0.409 0.000 1.064 109 I HN 0.170 nan 8.210 nan 0.000 0.414 110 N N 1.007 119.868 118.700 0.268 0.000 2.309 110 N HA -0.140 4.592 4.740 -0.013 0.000 0.182 110 N C 1.409 177.013 175.510 0.157 0.000 1.018 110 N CA 1.152 54.317 53.050 0.191 0.000 0.876 110 N CB -0.071 38.506 38.487 0.149 0.000 0.972 110 N HN 0.213 nan 8.380 nan 0.000 0.434 111 N N 0.108 118.899 118.700 0.151 0.000 2.422 111 N HA -0.043 4.690 4.740 -0.013 0.000 0.181 111 N C -0.263 175.284 175.510 0.062 0.000 1.080 111 N CA 0.186 53.296 53.050 0.099 0.000 0.893 111 N CB 0.019 38.559 38.487 0.088 0.000 0.973 111 N HN 0.318 nan 8.380 nan 0.000 0.456 112 E N 1.993 122.226 120.200 0.055 0.000 2.257 112 E HA 0.030 4.372 4.350 -0.013 0.000 0.278 112 E C -0.280 176.327 176.600 0.012 0.000 1.049 112 E CA -0.253 56.056 56.400 -0.151 0.000 0.876 112 E CB 0.301 29.614 29.700 -0.646 0.000 1.035 112 E HN -0.007 nan 8.360 nan 0.000 0.419 113 Q N 2.505 122.288 119.800 -0.029 0.000 2.283 113 Q HA 0.337 4.670 4.340 -0.013 0.000 0.301 113 Q C 0.325 176.447 176.000 0.203 0.000 1.063 113 Q CA 1.298 57.138 55.803 0.061 0.000 0.952 113 Q CB 0.637 29.380 28.738 0.008 0.000 1.166 113 Q HN 0.848 nan 8.270 nan 0.000 0.381 114 G N 1.726 110.639 108.800 0.189 0.000 2.423 114 G HA2 -0.150 3.803 3.960 -0.013 0.000 0.684 114 G HA3 -0.150 3.803 3.960 -0.013 0.000 0.684 114 G C -0.891 174.023 174.900 0.024 0.000 1.309 114 G CA -0.921 44.271 45.100 0.154 0.000 0.950 114 G HN 0.438 nan 8.290 nan 0.000 0.587 115 T N 3.721 118.215 114.554 -0.100 0.000 2.727 115 T HA 0.544 4.886 4.350 -0.013 0.000 0.295 115 T C -2.149 172.257 174.700 -0.491 0.000 0.915 115 T CA -0.321 61.667 62.100 -0.187 0.000 1.066 115 T CB 1.237 70.050 68.868 -0.092 0.000 0.891 115 T HN 0.478 nan 8.240 nan 0.000 0.516 116 P HA 0.341 nan 4.420 nan 0.000 0.278 116 P C -0.860 176.199 177.300 -0.402 0.000 1.238 116 P CA -0.868 61.705 63.100 -0.879 0.000 0.794 116 P CB 0.622 32.063 31.700 -0.432 0.000 0.955 117 L N 2.440 123.402 121.223 -0.435 0.000 2.294 117 L HA 0.628 4.961 4.340 -0.013 0.000 0.283 117 L C -0.533 176.304 176.870 -0.054 0.000 1.015 117 L CA 0.103 54.739 54.840 -0.341 0.000 0.831 117 L CB 1.114 42.641 42.059 -0.886 0.000 1.217 117 L HN 0.321 nan 8.230 nan 0.000 0.420 118 T N 6.453 121.091 114.554 0.139 0.000 2.900 118 T HA 0.715 5.058 4.350 -0.013 0.000 0.295 118 T C -2.865 171.805 174.700 -0.049 0.000 1.044 118 T CA -1.733 60.457 62.100 0.151 0.000 0.995 118 T CB 1.801 70.753 68.868 0.140 0.000 1.072 118 T HN 0.493 nan 8.240 nan 0.000 0.473 119 P HA 0.381 nan 4.420 nan 0.000 0.277 119 P C -0.449 176.771 177.300 -0.133 0.000 1.271 119 P CA -0.524 62.248 63.100 -0.547 0.000 0.795 119 P CB 0.740 32.115 31.700 -0.542 0.000 1.101 120 I N 0.743 121.265 120.570 -0.079 0.000 2.379 120 I HA 0.099 4.262 4.170 -0.013 0.000 0.290 120 I C 0.895 177.034 176.117 0.036 0.000 1.063 120 I CA -0.379 60.967 61.300 0.076 0.000 1.351 120 I CB -0.126 37.910 38.000 0.060 0.000 1.410 120 I HN 0.101 nan 8.210 nan 0.000 0.505 121 L N 6.053 127.329 121.223 0.089 0.000 2.452 121 L HA 0.114 4.446 4.340 -0.013 0.000 0.267 121 L C 1.279 178.152 176.870 0.005 0.000 1.188 121 L CA 0.152 54.961 54.840 -0.052 0.000 0.821 121 L CB 0.614 42.523 42.059 -0.251 0.000 1.102 121 L HN 0.805 nan 8.230 nan 0.000 0.470 122 S N -0.993 114.709 115.700 0.005 0.000 3.228 122 S HA -0.178 4.284 4.470 -0.013 0.000 0.282 122 S C 0.394 175.048 174.600 0.090 0.000 1.286 122 S CA 0.521 58.807 58.200 0.144 0.000 1.066 122 S CB -1.533 61.772 63.200 0.175 0.000 1.277 122 S HN 0.706 nan 8.310 nan 0.000 0.661 123 C N 1.203 120.503 119.300 -0.001 0.000 2.640 123 C HA 0.597 5.050 4.460 -0.013 0.000 0.330 123 C C 2.135 177.104 174.990 -0.035 0.000 1.416 123 C CA 0.512 59.523 59.018 -0.012 0.000 2.396 123 C CB -0.283 27.437 27.740 -0.034 0.000 2.330 123 C HN 1.280 nan 8.230 nan 0.000 0.704 124 G N 0.885 109.674 108.800 -0.018 0.000 2.556 124 G HA2 -0.287 3.666 3.960 -0.013 0.000 0.283 124 G HA3 -0.287 3.666 3.960 -0.013 0.000 0.283 124 G C 0.609 175.518 174.900 0.015 0.000 1.177 124 G CA 0.714 45.800 45.100 -0.024 0.000 0.978 124 G HN 1.204 nan 8.290 nan 0.000 0.554 125 I N -2.202 118.370 120.570 0.003 0.000 2.335 125 I HA 0.007 4.169 4.170 -0.013 0.000 0.251 125 I C 2.443 178.719 176.117 0.265 0.000 1.129 125 I CA 2.281 63.640 61.300 0.098 0.000 1.402 125 I CB -0.487 37.572 38.000 0.099 0.000 1.069 125 I HN 0.246 nan 8.210 nan 0.000 0.424 126 F N 2.169 122.111 119.950 -0.014 0.000 2.502 126 F HA 0.200 4.771 4.527 0.074 0.000 0.298 126 F C 2.257 178.050 175.800 -0.013 0.000 1.111 126 F CA 0.599 58.589 58.000 -0.017 0.000 1.445 126 F CB -1.011 37.974 39.000 -0.025 0.000 1.081 126 F HN 0.409 nan 8.300 nan 0.000 0.558 127 G N 0.487 109.391 108.800 0.173 0.000 2.176 127 G HA2 -0.302 3.651 3.960 -0.013 0.000 0.253 127 G HA3 -0.302 3.651 3.960 -0.013 0.000 0.253 127 G C 0.377 175.317 174.900 0.065 0.000 0.979 127 G CA 0.065 45.219 45.100 0.090 0.000 0.641 127 G HN 0.297 nan 8.290 nan 0.000 0.530 128 I N 1.015 121.632 120.570 0.078 0.000 2.428 128 I HA 0.255 4.418 4.170 -0.013 0.000 0.289 128 I C 0.998 177.132 176.117 0.029 0.000 1.019 128 I CA -0.671 60.660 61.300 0.052 0.000 1.351 128 I CB 1.295 39.333 38.000 0.064 0.000 1.412 128 I HN 0.095 nan 8.210 nan 0.000 0.513 129 K N 5.392 125.798 120.400 0.011 0.000 2.489 129 K HA -0.002 4.310 4.320 -0.013 0.000 0.278 129 K C 1.050 177.628 176.600 -0.037 0.000 1.000 129 K CA -0.046 56.233 56.287 -0.013 0.000 1.012 129 K CB 0.684 33.173 32.500 -0.018 0.000 0.903 129 K HN 0.617 nan 8.250 nan 0.000 0.485 130 L N 3.787 124.981 121.223 -0.049 0.000 1.997 130 L HA -0.278 4.055 4.340 -0.013 0.000 0.216 130 L C 1.519 178.287 176.870 -0.169 0.000 1.074 130 L CA 1.884 56.679 54.840 -0.075 0.000 0.763 130 L CB -0.110 41.910 42.059 -0.065 0.000 0.890 130 L HN 0.800 nan 8.230 nan 0.000 0.434 131 E N -0.663 119.393 120.200 -0.240 0.000 2.150 131 E HA -0.166 4.177 4.350 -0.013 0.000 0.193 131 E C 1.993 178.303 176.600 -0.484 0.000 0.985 131 E CA 1.683 57.764 56.400 -0.533 0.000 0.814 131 E CB -0.257 29.211 29.700 -0.388 0.000 0.752 131 E HN 0.511 nan 8.360 nan 0.000 0.466 132 T N -0.401 114.029 114.554 -0.206 0.000 2.737 132 T HA -0.165 4.178 4.350 -0.013 0.000 0.265 132 T C 2.021 176.683 174.700 -0.064 0.000 1.038 132 T CA 1.453 63.494 62.100 -0.098 0.000 1.144 132 T CB -0.385 68.467 68.868 -0.027 0.000 0.866 132 T HN 0.116 nan 8.240 nan 0.000 0.434 133 S N 0.754 116.437 115.700 -0.029 0.000 2.368 133 S HA -0.056 4.406 4.470 -0.013 0.000 0.225 133 S C 1.991 176.596 174.600 0.009 0.000 1.030 133 S CA 0.764 59.017 58.200 0.088 0.000 0.999 133 S CB -0.463 62.816 63.200 0.132 0.000 0.844 133 S HN 0.300 nan 8.310 nan 0.000 0.459 134 L N 2.154 123.298 121.223 -0.131 0.000 2.083 134 L HA 0.024 4.357 4.340 -0.013 0.000 0.209 134 L C 2.235 179.004 176.870 -0.169 0.000 1.083 134 L CA 2.245 56.979 54.840 -0.177 0.000 0.752 134 L CB -0.937 40.958 42.059 -0.274 0.000 0.899 134 L HN 0.433 nan 8.230 nan 0.000 0.433 135 E N -0.988 119.082 120.200 -0.216 0.000 2.077 135 E HA -0.195 4.147 4.350 -0.013 0.000 0.193 135 E C 2.019 178.624 176.600 0.008 0.000 0.989 135 E CA 1.729 58.147 56.400 0.029 0.000 0.800 135 E CB 0.005 29.765 29.700 0.101 0.000 0.746 135 E HN 0.425 nan 8.360 nan 0.000 0.452 136 V N 1.566 121.455 119.914 -0.043 0.000 2.427 136 V HA -0.236 3.876 4.120 -0.013 0.000 0.248 136 V C 2.458 178.388 176.094 -0.273 0.000 1.051 136 V CA 1.452 63.726 62.300 -0.044 0.000 1.048 136 V CB -0.495 31.392 31.823 0.107 0.000 0.666 136 V HN 0.374 nan 8.190 nan 0.000 0.456 137 L N -0.476 120.363 121.223 -0.639 0.000 1.990 137 L HA -0.222 4.110 4.340 -0.013 0.000 0.213 137 L C 2.341 179.017 176.870 -0.324 0.000 1.072 137 L CA 1.937 56.210 54.840 -0.945 0.000 0.755 137 L CB -0.168 41.375 42.059 -0.860 0.000 0.889 137 L HN 0.252 nan 8.230 nan 0.000 0.432 138 L N -0.686 120.469 121.223 -0.113 0.000 2.141 138 L HA -0.190 4.142 4.340 -0.013 0.000 0.209 138 L C 2.187 179.071 176.870 0.025 0.000 1.094 138 L CA 0.864 55.722 54.840 0.031 0.000 0.763 138 L CB -0.700 41.465 42.059 0.176 0.000 0.908 138 L HN 0.306 nan 8.230 nan 0.000 0.437 139 D N -0.269 120.139 120.400 0.013 0.000 2.097 139 D HA -0.134 4.498 4.640 -0.013 0.000 0.197 139 D C 2.323 178.632 176.300 0.014 0.000 0.984 139 D CA 1.111 55.126 54.000 0.025 0.000 0.826 139 D CB -0.093 40.729 40.800 0.036 0.000 0.973 139 D HN 0.077 nan 8.370 nan 0.000 0.460 140 V N 0.408 120.319 119.914 -0.005 0.000 2.302 140 V HA -0.137 3.976 4.120 -0.013 0.000 0.243 140 V C 1.391 177.499 176.094 0.024 0.000 1.036 140 V CA 0.857 63.174 62.300 0.028 0.000 1.020 140 V CB -0.111 31.758 31.823 0.076 0.000 0.657 140 V HN 0.190 nan 8.190 nan 0.000 0.453 141 C N 3.380 122.675 119.300 -0.008 0.000 2.615 141 C HA 0.249 4.701 4.460 -0.013 0.000 0.503 141 C C 1.389 176.376 174.990 -0.004 0.000 1.039 141 C CA -0.417 58.603 59.018 0.003 0.000 1.226 141 C CB -2.059 25.671 27.740 -0.017 0.000 1.447 141 C HN 0.757 nan 8.230 nan 0.000 0.572 142 N N 0.041 118.745 118.700 0.006 0.000 2.200 142 N HA -0.010 4.722 4.740 -0.013 0.000 0.224 142 N C 0.625 176.133 175.510 -0.004 0.000 1.179 142 N CA 0.395 53.445 53.050 -0.000 0.000 0.877 142 N CB -0.032 38.459 38.487 0.007 0.000 1.072 142 N HN 0.579 nan 8.380 nan 0.000 0.519 143 T N -2.322 112.233 114.554 0.001 0.000 3.426 143 T HA 0.179 4.521 4.350 -0.013 0.000 0.195 143 T C 0.441 175.139 174.700 -0.004 0.000 0.963 143 T CA -0.120 61.980 62.100 -0.001 0.000 1.154 143 T CB 0.019 68.893 68.868 0.009 0.000 1.377 143 T HN 0.207 nan 8.240 nan 0.000 0.342 144 K N 2.116 122.518 120.400 0.004 0.000 2.380 144 K HA 0.187 4.499 4.320 -0.013 0.000 0.267 144 K C 0.028 176.620 176.600 -0.014 0.000 0.990 144 K CA -0.416 55.871 56.287 0.000 0.000 0.946 144 K CB 0.602 33.110 32.500 0.013 0.000 0.937 144 K HN 0.530 nan 8.250 nan 0.000 0.491 145 E N 1.565 121.752 120.200 -0.021 0.000 2.480 145 E HA 0.008 4.350 4.350 -0.013 0.000 0.258 145 E C -1.178 175.394 176.600 -0.047 0.000 0.984 145 E CA -0.280 56.100 56.400 -0.034 0.000 0.930 145 E CB 0.629 30.314 29.700 -0.026 0.000 0.936 145 E HN 0.379 nan 8.360 nan 0.000 0.466 146 V N 5.503 125.377 119.914 -0.067 0.000 2.638 146 V HA 0.305 4.417 4.120 -0.013 0.000 0.306 146 V C -0.500 175.526 176.094 -0.113 0.000 1.052 146 V CA -0.846 61.404 62.300 -0.084 0.000 0.885 146 V CB 2.005 33.788 31.823 -0.067 0.000 0.999 146 V HN 0.631 nan 8.190 nan 0.000 0.424 147 K N 3.158 123.508 120.400 -0.084 0.000 2.182 147 K HA 0.821 5.133 4.320 -0.013 0.000 0.262 147 K C -1.284 175.306 176.600 -0.017 0.000 0.957 147 K CA -0.676 55.600 56.287 -0.018 0.000 0.842 147 K CB 2.411 34.928 32.500 0.028 0.000 1.099 147 K HN 0.420 nan 8.250 nan 0.000 0.438 148 V N 3.909 123.818 119.914 -0.009 0.000 2.656 148 V HA 0.516 4.628 4.120 -0.013 0.000 0.307 148 V C -0.923 175.364 176.094 0.321 0.000 1.051 148 V CA -0.941 61.391 62.300 0.055 0.000 0.893 148 V CB 1.068 32.807 31.823 -0.140 0.000 0.999 148 V HN 0.695 nan 8.190 nan 0.000 0.426 149 F N 4.335 124.370 119.950 0.142 0.000 2.563 149 F HA 0.968 5.478 4.527 -0.028 0.000 0.316 149 F C -0.556 175.382 175.800 0.230 0.000 1.076 149 F CA -1.252 56.878 58.000 0.216 0.000 0.921 149 F CB 1.595 40.665 39.000 0.117 0.000 1.209 149 F HN 0.414 nan 8.300 nan 0.000 0.462 150 V N 0.934 121.063 119.914 0.357 0.000 3.074 150 V HA 0.515 4.628 4.120 -0.013 0.000 0.314 150 V C -0.817 175.484 176.094 0.345 0.000 1.117 150 V CA -0.500 61.935 62.300 0.225 0.000 1.014 150 V CB 1.656 33.604 31.823 0.209 0.000 1.057 150 V HN 1.027 nan 8.190 nan 0.000 0.438 151 Y N 1.854 122.217 120.300 0.104 0.000 2.314 151 Y HA 0.331 4.886 4.550 0.009 0.000 0.294 151 Y C 1.520 177.452 175.900 0.054 0.000 1.139 151 Y CA 1.206 59.368 58.100 0.103 0.000 1.162 151 Y CB -0.016 38.486 38.460 0.071 0.000 1.121 151 Y HN 0.959 nan 8.280 nan 0.000 0.529 152 T N -1.467 113.030 114.554 -0.096 0.000 2.934 152 T HA 0.202 4.544 4.350 -0.013 0.000 0.283 152 T C 0.571 175.165 174.700 -0.176 0.000 1.005 152 T CA -0.337 61.614 62.100 -0.249 0.000 1.041 152 T CB 1.288 70.066 68.868 -0.150 0.000 1.042 152 T HN 0.111 nan 8.240 nan 0.000 0.505 153 D N 1.139 121.426 120.400 -0.189 0.000 2.178 153 D HA -0.053 4.579 4.640 -0.013 0.000 0.201 153 D C 2.062 178.270 176.300 -0.153 0.000 0.980 153 D CA 1.281 55.176 54.000 -0.176 0.000 0.842 153 D CB -0.535 40.177 40.800 -0.147 0.000 0.948 153 D HN 0.680 nan 8.370 nan 0.000 0.472 154 T N 0.951 115.436 114.554 -0.115 0.000 2.777 154 T HA -0.112 4.231 4.350 -0.013 0.000 0.266 154 T C 1.791 176.441 174.700 -0.083 0.000 1.040 154 T CA 1.013 63.061 62.100 -0.087 0.000 1.141 154 T CB -0.089 68.743 68.868 -0.060 0.000 0.868 154 T HN 0.286 nan 8.240 nan 0.000 0.444 155 E N 0.500 120.657 120.200 -0.072 0.000 2.058 155 E HA -0.106 4.236 4.350 -0.013 0.000 0.194 155 E C 2.361 178.911 176.600 -0.084 0.000 0.997 155 E CA 1.033 57.404 56.400 -0.048 0.000 0.801 155 E CB -0.307 29.392 29.700 -0.001 0.000 0.746 155 E HN 0.233 nan 8.360 nan 0.000 0.450 156 V N 1.226 121.027 119.914 -0.189 0.000 2.282 156 V HA -0.361 3.752 4.120 -0.013 0.000 0.249 156 V C 2.550 178.459 176.094 -0.309 0.000 1.057 156 V CA 1.859 63.893 62.300 -0.443 0.000 1.032 156 V CB -0.607 30.782 31.823 -0.725 0.000 0.645 156 V HN 0.562 nan 8.190 nan 0.000 0.447 157 C N 0.237 119.411 119.300 -0.210 0.000 2.413 157 C HA -0.194 4.259 4.460 -0.013 0.000 0.276 157 C C 2.844 177.785 174.990 -0.082 0.000 1.236 157 C CA 1.607 60.544 59.018 -0.135 0.000 1.735 157 C CB -1.058 26.619 27.740 -0.105 0.000 2.031 157 C HN 0.574 nan 8.230 nan 0.000 0.474 158 K N 0.005 120.366 120.400 -0.065 0.000 2.097 158 K HA -0.096 4.216 4.320 -0.013 0.000 0.206 158 K C 1.919 178.512 176.600 -0.010 0.000 1.049 158 K CA 1.582 57.852 56.287 -0.028 0.000 0.933 158 K CB -0.235 32.245 32.500 -0.034 0.000 0.717 158 K HN 0.466 nan 8.250 nan 0.000 0.442 159 V N 1.912 121.802 119.914 -0.040 0.000 2.237 159 V HA -0.281 3.831 4.120 -0.013 0.000 0.245 159 V C 2.091 178.133 176.094 -0.087 0.000 1.046 159 V CA 1.756 64.006 62.300 -0.083 0.000 1.007 159 V CB -0.386 31.380 31.823 -0.095 0.000 0.638 159 V HN 0.294 nan 8.190 nan 0.000 0.445 160 K N -0.171 120.203 120.400 -0.043 0.000 2.020 160 K HA -0.242 4.071 4.320 -0.013 0.000 0.212 160 K C 1.943 178.510 176.600 -0.054 0.000 1.050 160 K CA 2.037 58.298 56.287 -0.042 0.000 0.929 160 K CB -0.448 32.035 32.500 -0.027 0.000 0.714 160 K HN 0.435 nan 8.250 nan 0.000 0.443 161 D N 0.227 120.609 120.400 -0.029 0.000 2.104 161 D HA -0.178 4.454 4.640 -0.013 0.000 0.194 161 D C 1.638 177.933 176.300 -0.008 0.000 0.994 161 D CA 0.995 54.984 54.000 -0.017 0.000 0.830 161 D CB -0.284 40.517 40.800 0.002 0.000 0.959 161 D HN 0.083 nan 8.370 nan 0.000 0.452 162 F N 0.860 120.743 119.950 -0.111 0.000 2.113 162 F HA -0.173 4.349 4.527 -0.008 0.000 0.297 162 F C 2.163 177.877 175.800 -0.143 0.000 1.103 162 F CA 1.061 58.996 58.000 -0.108 0.000 1.248 162 F CB -0.259 38.679 39.000 -0.103 0.000 0.999 162 F HN -0.188 nan 8.300 nan 0.000 0.475 163 V N -1.138 118.660 119.914 -0.193 0.000 2.346 163 V HA -0.175 3.938 4.120 -0.013 0.000 0.244 163 V C 2.089 177.965 176.094 -0.363 0.000 1.037 163 V CA 2.091 64.156 62.300 -0.393 0.000 1.029 163 V CB -0.501 31.058 31.823 -0.438 0.000 0.663 163 V HN 0.323 nan 8.190 nan 0.000 0.454 164 S N -0.718 114.847 115.700 -0.225 0.000 2.511 164 S HA 0.318 4.781 4.470 -0.013 0.000 0.214 164 S C 0.932 175.468 174.600 -0.107 0.000 0.997 164 S CA 0.400 58.515 58.200 -0.142 0.000 0.908 164 S CB 0.561 63.708 63.200 -0.088 0.000 0.803 164 S HN 0.619 nan 8.310 nan 0.000 0.504 165 G N 0.000 108.730 108.800 -0.117 0.000 5.446 165 G HA2 0.000 3.952 3.960 -0.013 0.000 0.244 165 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 165 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 165 G HN 0.000 nan 8.290 nan 0.000 0.925