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 3imi_1_B DATA FIRST_RESID 3 DATA SEQUENCE HTADNCIFCK IIDGQILCSK VYEDEHVLAF LDISQVTKGH TLVIPKVHKQ DATA SEQUENCE DIFALTPEIA SHIFSVVPKI ANAIKAEFNP VGFNLLNNNG EKAGQTVFHF DATA SEQUENCE HLHLIPRYGE NDGFGAVWKS HQNEYTXENL QNIASTIANS VK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.333 175.328 0.008 0.000 0.993 3 H CA 0.000 56.021 56.048 -0.045 0.000 1.023 3 H CB 0.000 29.726 29.762 -0.060 0.000 1.292 4 T N -1.941 112.670 114.554 0.096 0.000 2.883 4 T HA 0.689 5.037 4.350 -0.004 0.000 0.296 4 T C 1.036 175.651 174.700 -0.142 0.000 1.117 4 T CA -0.210 61.887 62.100 -0.006 0.000 1.006 4 T CB 2.274 71.130 68.868 -0.020 0.000 1.191 4 T HN 0.545 nan 8.240 nan 0.000 0.508 5 A N 0.442 123.083 122.820 -0.299 0.000 1.969 5 A HA 0.049 4.366 4.320 -0.004 0.000 0.218 5 A C 1.846 179.344 177.584 -0.144 0.000 1.169 5 A CA 1.808 53.580 52.037 -0.442 0.000 0.635 5 A CB -1.083 17.700 19.000 -0.361 0.000 0.810 5 A HN 0.931 nan 8.150 nan 0.000 0.445 6 D N -0.378 119.978 120.400 -0.074 0.000 2.269 6 D HA -0.051 4.587 4.640 -0.004 0.000 0.208 6 D C 1.375 177.671 176.300 -0.006 0.000 0.963 6 D CA 1.079 55.064 54.000 -0.025 0.000 0.864 6 D CB -0.310 40.481 40.800 -0.015 0.000 0.936 6 D HN 0.611 nan 8.370 nan 0.000 0.505 7 N N -0.999 117.699 118.700 -0.004 0.000 2.280 7 N HA 0.066 4.804 4.740 -0.004 0.000 0.192 7 N C -0.279 175.261 175.510 0.049 0.000 1.109 7 N CA -0.316 52.748 53.050 0.023 0.000 0.855 7 N CB 0.513 39.018 38.487 0.030 0.000 0.974 7 N HN 0.085 nan 8.380 nan 0.000 0.482 8 C N 2.094 121.426 119.300 0.052 0.000 2.566 8 C HA 0.210 4.667 4.460 -0.004 0.000 0.393 8 C C 2.128 177.171 174.990 0.089 0.000 1.309 8 C CA -0.871 58.214 59.018 0.111 0.000 1.801 8 C CB -1.346 26.516 27.740 0.203 0.000 2.493 8 C HN 0.493 nan 8.230 nan 0.000 0.575 9 I N 3.216 123.804 120.570 0.032 0.000 2.493 9 I HA 0.002 4.169 4.170 -0.004 0.000 0.254 9 I C 1.405 177.621 176.117 0.166 0.000 1.160 9 I CA 1.587 62.916 61.300 0.048 0.000 1.445 9 I CB -0.620 37.389 38.000 0.015 0.000 1.086 9 I HN 0.496 nan 8.210 nan 0.000 0.433 10 F N 1.604 121.526 119.950 -0.047 0.000 2.186 10 F HA -0.064 4.461 4.527 -0.003 0.000 0.299 10 F C 2.715 178.443 175.800 -0.120 0.000 1.090 10 F CA 0.095 57.989 58.000 -0.177 0.000 1.307 10 F CB -1.523 37.212 39.000 -0.441 0.000 1.019 10 F HN 0.269 nan 8.300 nan 0.000 0.489 11 C N 0.446 119.881 119.300 0.225 0.000 2.425 11 C HA -0.131 4.327 4.460 -0.004 0.000 0.277 11 C C 2.736 177.782 174.990 0.093 0.000 1.280 11 C CA 0.583 59.721 59.018 0.200 0.000 1.744 11 C CB -0.679 27.202 27.740 0.235 0.000 1.989 11 C HN 0.295 nan 8.230 nan 0.000 0.491 12 K N 0.987 121.428 120.400 0.068 0.000 2.057 12 K HA -0.001 4.316 4.320 -0.004 0.000 0.207 12 K C 1.698 178.286 176.600 -0.020 0.000 1.049 12 K CA 1.259 57.559 56.287 0.022 0.000 0.931 12 K CB -0.608 31.902 32.500 0.017 0.000 0.714 12 K HN 0.529 nan 8.250 nan 0.000 0.440 13 I N 0.859 121.399 120.570 -0.051 0.000 2.179 13 I HA -0.264 3.904 4.170 -0.004 0.000 0.242 13 I C 2.326 178.362 176.117 -0.135 0.000 1.088 13 I CA 1.094 62.297 61.300 -0.163 0.000 1.357 13 I CB -0.301 37.486 38.000 -0.356 0.000 1.051 13 I HN 0.009 nan 8.210 nan 0.000 0.409 14 I N 0.709 121.234 120.570 -0.075 0.000 2.208 14 I HA -0.314 3.853 4.170 -0.004 0.000 0.245 14 I C 1.543 177.650 176.117 -0.016 0.000 1.097 14 I CA 1.459 62.743 61.300 -0.027 0.000 1.363 14 I CB -0.379 37.651 38.000 0.049 0.000 1.051 14 I HN 0.215 nan 8.210 nan 0.000 0.413 15 D N 0.544 120.942 120.400 -0.003 0.000 2.349 15 D HA 0.076 4.713 4.640 -0.004 0.000 0.224 15 D C 1.537 177.824 176.300 -0.021 0.000 1.029 15 D CA 0.927 54.926 54.000 -0.003 0.000 0.879 15 D CB 0.183 40.991 40.800 0.013 0.000 0.906 15 D HN 0.430 nan 8.370 nan 0.000 0.528 16 G N 1.276 110.051 108.800 -0.042 0.000 2.147 16 G HA2 -0.357 3.600 3.960 -0.004 0.000 0.244 16 G HA3 -0.357 3.600 3.960 -0.004 0.000 0.244 16 G C 0.844 175.720 174.900 -0.040 0.000 1.005 16 G CA 0.272 45.343 45.100 -0.049 0.000 0.713 16 G HN 0.400 nan 8.290 nan 0.000 0.515 17 Q N -0.972 118.808 119.800 -0.034 0.000 2.408 17 Q HA 0.461 4.798 4.340 -0.004 0.000 0.205 17 Q C 0.960 176.941 176.000 -0.032 0.000 0.919 17 Q CA 0.628 56.416 55.803 -0.025 0.000 0.932 17 Q CB 0.831 29.561 28.738 -0.013 0.000 1.058 17 Q HN 0.696 nan 8.270 nan 0.000 0.517 18 I N 0.562 121.101 120.570 -0.051 0.000 2.722 18 I HA 0.266 4.433 4.170 -0.004 0.000 0.295 18 I C -0.828 175.230 176.117 -0.099 0.000 1.161 18 I CA -0.968 60.294 61.300 -0.062 0.000 1.032 18 I CB 2.329 40.294 38.000 -0.059 0.000 1.244 18 I HN -0.051 nan 8.210 nan 0.000 0.421 19 L N 4.269 125.437 121.223 -0.092 0.000 2.439 19 L HA 0.543 4.880 4.340 -0.004 0.000 0.261 19 L C -0.177 176.591 176.870 -0.170 0.000 1.153 19 L CA -0.347 54.427 54.840 -0.110 0.000 0.808 19 L CB 1.190 43.208 42.059 -0.069 0.000 1.126 19 L HN 0.765 nan 8.230 nan 0.000 0.460 20 C N -1.398 117.785 119.300 -0.194 0.000 3.241 20 C HA 0.599 5.057 4.460 -0.004 0.000 0.312 20 C C -0.148 174.786 174.990 -0.094 0.000 1.350 20 C CA -0.898 57.976 59.018 -0.240 0.000 1.415 20 C CB 1.504 28.863 27.740 -0.636 0.000 1.770 20 C HN 0.689 nan 8.230 nan 0.000 0.466 21 S N 1.763 117.463 115.700 0.000 0.000 2.592 21 S HA 0.286 4.754 4.470 -0.004 0.000 0.305 21 S C -0.110 174.552 174.600 0.104 0.000 1.118 21 S CA -0.340 57.889 58.200 0.048 0.000 1.075 21 S CB -0.369 62.868 63.200 0.063 0.000 1.107 21 S HN 0.636 nan 8.310 nan 0.000 0.503 22 K N 1.426 121.867 120.400 0.069 0.000 2.350 22 K HA 0.214 4.532 4.320 -0.004 0.000 0.279 22 K C 0.409 177.070 176.600 0.101 0.000 1.027 22 K CA -0.268 56.078 56.287 0.099 0.000 0.969 22 K CB 0.854 33.375 32.500 0.035 0.000 0.954 22 K HN 0.254 nan 8.250 nan 0.000 0.474 23 V N 2.643 122.636 119.914 0.132 0.000 3.307 23 V HA 0.076 4.193 4.120 -0.004 0.000 0.244 23 V C -0.714 175.495 176.094 0.193 0.000 1.196 23 V CA 0.238 62.619 62.300 0.134 0.000 1.132 23 V CB 0.046 31.941 31.823 0.121 0.000 0.875 23 V HN 0.755 nan 8.190 nan 0.000 0.468 24 Y N 0.000 120.319 120.300 0.031 0.000 2.573 24 Y HA 0.595 5.142 4.550 -0.005 0.000 0.328 24 Y C -1.203 174.713 175.900 0.027 0.000 1.170 24 Y CA -0.999 57.113 58.100 0.019 0.000 1.078 24 Y CB 1.398 39.863 38.460 0.008 0.000 1.341 24 Y HN 0.118 nan 8.280 nan 0.000 0.459 25 E N 3.788 123.486 120.200 -0.837 0.000 2.363 25 E HA 0.432 4.779 4.350 -0.004 0.000 0.281 25 E C -2.118 174.046 176.600 -0.728 0.000 0.953 25 E CA -0.615 55.466 56.400 -0.532 0.000 0.778 25 E CB 1.968 31.527 29.700 -0.234 0.000 1.220 25 E HN 0.714 nan 8.360 nan 0.000 0.431 26 D N 1.311 121.488 120.400 -0.371 0.000 2.837 26 D HA 0.081 4.719 4.640 -0.004 0.000 0.294 26 D C 0.715 176.908 176.300 -0.178 0.000 1.158 26 D CA -0.567 53.291 54.000 -0.235 0.000 1.073 26 D CB 0.245 41.007 40.800 -0.063 0.000 1.419 26 D HN 0.482 nan 8.370 nan 0.000 0.584 27 E N -1.448 118.599 120.200 -0.256 0.000 2.160 27 E HA -0.250 4.097 4.350 -0.004 0.000 0.195 27 E C 0.770 177.104 176.600 -0.442 0.000 0.991 27 E CA 1.284 57.438 56.400 -0.410 0.000 0.810 27 E CB 0.022 29.341 29.700 -0.636 0.000 0.742 27 E HN 0.425 nan 8.360 nan 0.000 0.466 28 H N -1.700 117.321 119.070 -0.081 0.000 2.885 28 H HA 0.278 4.831 4.556 -0.005 0.000 0.260 28 H C -0.089 175.271 175.328 0.054 0.000 0.985 28 H CA 0.188 56.195 56.048 -0.069 0.000 1.210 28 H CB 1.230 30.823 29.762 -0.282 0.000 1.466 28 H HN -0.047 nan 8.280 nan 0.000 0.493 29 V N 1.568 121.591 119.914 0.182 0.000 3.049 29 V HA 0.295 4.412 4.120 -0.004 0.000 0.309 29 V C -1.171 175.018 176.094 0.158 0.000 1.148 29 V CA -0.908 61.519 62.300 0.211 0.000 0.990 29 V CB 3.308 35.297 31.823 0.278 0.000 1.039 29 V HN -0.003 nan 8.190 nan 0.000 0.430 30 L N 2.825 124.148 121.223 0.168 0.000 2.410 30 L HA 0.975 5.312 4.340 -0.004 0.000 0.270 30 L C -0.378 176.596 176.870 0.173 0.000 0.983 30 L CA -0.262 54.672 54.840 0.156 0.000 0.822 30 L CB 1.703 43.847 42.059 0.141 0.000 1.285 30 L HN 0.853 nan 8.230 nan 0.000 0.409 31 A N 4.458 127.392 122.820 0.190 0.000 2.371 31 A HA 0.906 5.223 4.320 -0.004 0.000 0.311 31 A C -1.349 176.306 177.584 0.119 0.000 1.068 31 A CA -0.375 51.688 52.037 0.044 0.000 0.744 31 A CB 0.826 19.879 19.000 0.087 0.000 1.239 31 A HN 0.798 nan 8.150 nan 0.000 0.435 32 F N -0.130 119.768 119.950 -0.086 0.000 2.686 32 F HA 0.699 5.223 4.527 -0.005 0.000 0.311 32 F C -1.109 174.624 175.800 -0.111 0.000 1.128 32 F CA -1.389 56.555 58.000 -0.094 0.000 0.946 32 F CB 0.887 39.804 39.000 -0.138 0.000 1.336 32 F HN 0.425 nan 8.300 nan 0.000 0.457 33 L N 2.059 123.340 121.223 0.097 0.000 2.456 33 L HA 0.168 4.506 4.340 -0.004 0.000 0.272 33 L C 0.151 176.982 176.870 -0.065 0.000 1.189 33 L CA -0.085 54.743 54.840 -0.021 0.000 0.846 33 L CB 0.192 42.273 42.059 0.036 0.000 1.111 33 L HN 0.639 nan 8.230 nan 0.000 0.475 34 D N 2.992 123.215 120.400 -0.294 0.000 2.312 34 D HA 0.077 4.714 4.640 -0.004 0.000 0.252 34 D C 1.078 177.302 176.300 -0.128 0.000 1.150 34 D CA -0.334 53.478 54.000 -0.313 0.000 0.870 34 D CB 1.307 41.598 40.800 -0.849 0.000 1.153 34 D HN 0.506 nan 8.370 nan 0.000 0.457 35 I N 1.459 122.031 120.570 0.003 0.000 2.756 35 I HA -0.173 3.994 4.170 -0.004 0.000 0.262 35 I C 1.610 177.750 176.117 0.039 0.000 1.225 35 I CA 0.770 62.088 61.300 0.029 0.000 1.472 35 I CB -0.261 37.767 38.000 0.048 0.000 1.094 35 I HN 0.182 nan 8.210 nan 0.000 0.454 36 S N -0.152 115.582 115.700 0.057 0.000 2.522 36 S HA -0.064 4.403 4.470 -0.004 0.000 0.227 36 S C 1.004 175.688 174.600 0.140 0.000 0.986 36 S CA -0.097 58.165 58.200 0.103 0.000 0.929 36 S CB -0.459 62.826 63.200 0.140 0.000 0.769 36 S HN 0.592 nan 8.310 nan 0.000 0.529 37 Q N 0.984 120.880 119.800 0.160 0.000 2.413 37 Q HA -0.137 4.200 4.340 -0.004 0.000 0.364 37 Q C 1.338 177.455 176.000 0.194 0.000 1.359 37 Q CA 0.769 56.688 55.803 0.193 0.000 1.097 37 Q CB -2.228 26.550 28.738 0.067 0.000 1.286 37 Q HN 0.836 nan 8.270 nan 0.000 0.358 38 V N -1.530 118.545 119.914 0.268 0.000 2.568 38 V HA -0.120 3.997 4.120 -0.004 0.000 0.253 38 V C 1.083 177.197 176.094 0.034 0.000 1.072 38 V CA 2.048 64.386 62.300 0.063 0.000 1.084 38 V CB -0.470 31.315 31.823 -0.063 0.000 0.676 38 V HN 0.652 nan 8.190 nan 0.000 0.469 39 T N -2.860 111.724 114.554 0.050 0.000 2.883 39 T HA 0.399 4.746 4.350 -0.004 0.000 0.301 39 T C -0.685 174.076 174.700 0.102 0.000 1.158 39 T CA -0.852 61.308 62.100 0.100 0.000 1.007 39 T CB 2.040 71.001 68.868 0.155 0.000 1.186 39 T HN 0.351 nan 8.240 nan 0.000 0.499 40 K N 0.485 120.898 120.400 0.023 0.000 2.419 40 K HA 0.383 4.700 4.320 -0.004 0.000 0.282 40 K C 1.315 177.875 176.600 -0.068 0.000 1.056 40 K CA 1.303 57.496 56.287 -0.157 0.000 1.035 40 K CB -0.682 31.519 32.500 -0.498 0.000 0.921 40 K HN 1.221 nan 8.250 nan 0.000 0.472 41 G N 3.018 111.796 108.800 -0.037 0.000 2.176 41 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.232 41 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.232 41 G C -0.013 174.994 174.900 0.179 0.000 0.986 41 G CA 0.217 45.393 45.100 0.127 0.000 0.643 41 G HN 0.932 nan 8.290 nan 0.000 0.522 42 H N 1.250 120.329 119.070 0.016 0.000 3.157 42 H HA 0.362 4.915 4.556 -0.004 0.000 0.299 42 H C -0.444 174.879 175.328 -0.008 0.000 0.961 42 H CA 1.214 57.251 56.048 -0.019 0.000 1.428 42 H CB 0.348 30.102 29.762 -0.013 0.000 1.459 42 H HN 0.151 nan 8.280 nan 0.000 0.566 43 T N 6.698 121.308 114.554 0.092 0.000 2.893 43 T HA 0.366 4.714 4.350 -0.004 0.000 0.291 43 T C -0.245 174.345 174.700 -0.184 0.000 1.028 43 T CA -0.796 61.250 62.100 -0.090 0.000 0.995 43 T CB 1.423 70.296 68.868 0.007 0.000 1.051 43 T HN 0.466 nan 8.240 nan 0.000 0.470 44 L N 2.273 123.215 121.223 -0.468 0.000 2.317 44 L HA 0.728 5.065 4.340 -0.004 0.000 0.281 44 L C -0.688 175.865 176.870 -0.527 0.000 1.024 44 L CA -1.136 53.358 54.840 -0.577 0.000 0.810 44 L CB 1.723 43.190 42.059 -0.986 0.000 1.240 44 L HN 0.301 nan 8.230 nan 0.000 0.427 45 V N 4.519 124.268 119.914 -0.275 0.000 2.448 45 V HA 0.531 4.649 4.120 -0.004 0.000 0.295 45 V C -0.145 175.939 176.094 -0.016 0.000 1.025 45 V CA -0.485 61.745 62.300 -0.117 0.000 0.859 45 V CB 1.915 33.737 31.823 -0.002 0.000 0.988 45 V HN 0.637 nan 8.190 nan 0.000 0.431 46 I N 3.643 124.239 120.570 0.043 0.000 2.769 46 I HA 0.773 4.940 4.170 -0.004 0.000 0.298 46 I C -2.836 173.466 176.117 0.308 0.000 1.128 46 I CA -2.618 58.809 61.300 0.211 0.000 1.031 46 I CB 3.097 41.132 38.000 0.059 0.000 1.235 46 I HN 0.377 nan 8.210 nan 0.000 0.423 47 P HA 0.210 nan 4.420 nan 0.000 0.275 47 P C -0.532 177.001 177.300 0.389 0.000 1.228 47 P CA -0.287 63.023 63.100 0.348 0.000 0.786 47 P CB 1.315 33.175 31.700 0.267 0.000 0.927 48 K N 0.498 121.064 120.400 0.275 0.000 2.288 48 K HA 0.061 4.379 4.320 -0.004 0.000 0.201 48 K C 0.552 177.317 176.600 0.274 0.000 1.048 48 K CA 0.559 56.993 56.287 0.244 0.000 0.956 48 K CB -0.025 32.562 32.500 0.145 0.000 0.746 48 K HN 0.287 nan 8.250 nan 0.000 0.461 49 V N 1.608 121.663 119.914 0.235 0.000 2.546 49 V HA -0.005 4.113 4.120 -0.004 0.000 0.284 49 V C -0.158 176.018 176.094 0.137 0.000 1.050 49 V CA -0.563 61.850 62.300 0.188 0.000 0.981 49 V CB 0.882 32.785 31.823 0.135 0.000 0.990 49 V HN 0.230 nan 8.190 nan 0.000 0.474 50 H N 5.690 124.801 119.070 0.069 0.000 3.017 50 H HA 0.293 4.847 4.556 -0.003 0.000 0.276 50 H C -0.354 174.914 175.328 -0.100 0.000 1.062 50 H CA 0.260 56.264 56.048 -0.074 0.000 1.486 50 H CB 0.072 29.888 29.762 0.090 0.000 1.507 50 H HN 0.392 nan 8.280 nan 0.000 0.508 51 K N 4.565 124.611 120.400 -0.589 0.000 2.397 51 K HA 0.041 4.359 4.320 -0.004 0.000 0.253 51 K C 0.572 176.932 176.600 -0.400 0.000 0.932 51 K CA -0.679 55.419 56.287 -0.316 0.000 0.795 51 K CB 1.897 34.299 32.500 -0.162 0.000 1.159 51 K HN 0.792 nan 8.250 nan 0.000 0.424 52 Q N 1.134 120.831 119.800 -0.172 0.000 2.119 52 Q HA -0.163 4.174 4.340 -0.004 0.000 0.201 52 Q C -0.441 175.627 176.000 0.114 0.000 0.972 52 Q CA 2.058 57.858 55.803 -0.006 0.000 0.847 52 Q CB 0.413 29.256 28.738 0.175 0.000 0.903 52 Q HN 0.751 nan 8.270 nan 0.000 0.433 53 D N -2.630 117.859 120.400 0.148 0.000 2.779 53 D HA -0.014 4.624 4.640 -0.004 0.000 0.331 53 D C 0.285 176.659 176.300 0.123 0.000 1.331 53 D CA -0.600 53.524 54.000 0.206 0.000 0.866 53 D CB -0.332 40.563 40.800 0.158 0.000 1.409 53 D HN -0.040 nan 8.370 nan 0.000 0.486 54 I N -0.420 120.144 120.570 -0.010 0.000 2.264 54 I HA -0.072 4.096 4.170 -0.004 0.000 0.248 54 I C 1.395 177.335 176.117 -0.297 0.000 1.111 54 I CA 1.418 62.565 61.300 -0.254 0.000 1.382 54 I CB -0.463 37.332 38.000 -0.343 0.000 1.060 54 I HN 0.424 nan 8.210 nan 0.000 0.418 55 F N 0.589 120.550 119.950 0.019 0.000 2.365 55 F HA 0.050 4.574 4.527 -0.005 0.000 0.300 55 F C 2.380 178.167 175.800 -0.022 0.000 1.090 55 F CA 0.875 58.873 58.000 -0.002 0.000 1.408 55 F CB -1.220 37.794 39.000 0.024 0.000 1.060 55 F HN 0.126 nan 8.300 nan 0.000 0.534 56 A N -0.187 122.707 122.820 0.123 0.000 2.238 56 A HA 0.257 4.574 4.320 -0.004 0.000 0.210 56 A C 0.950 178.511 177.584 -0.038 0.000 1.179 56 A CA -0.156 51.914 52.037 0.055 0.000 0.827 56 A CB -0.551 18.489 19.000 0.067 0.000 0.856 56 A HN 0.166 nan 8.150 nan 0.000 0.488 57 L N 1.602 122.748 121.223 -0.128 0.000 2.439 57 L HA 0.213 4.550 4.340 -0.004 0.000 0.269 57 L C 1.030 177.824 176.870 -0.128 0.000 1.179 57 L CA -0.223 54.498 54.840 -0.199 0.000 0.828 57 L CB 0.834 42.661 42.059 -0.388 0.000 1.106 57 L HN 0.398 nan 8.230 nan 0.000 0.467 58 T N -1.106 113.381 114.554 -0.112 0.000 2.902 58 T HA 0.317 4.665 4.350 -0.004 0.000 0.280 58 T C -1.993 172.634 174.700 -0.122 0.000 0.992 58 T CA -1.911 60.137 62.100 -0.088 0.000 1.015 58 T CB 1.592 70.423 68.868 -0.061 0.000 1.044 58 T HN 0.312 nan 8.240 nan 0.000 0.520 59 P HA -0.113 nan 4.420 nan 0.000 0.216 59 P C 1.472 178.665 177.300 -0.178 0.000 1.150 59 P CA 1.205 64.228 63.100 -0.129 0.000 0.837 59 P CB -0.024 31.617 31.700 -0.098 0.000 0.786 60 E N -0.253 119.834 120.200 -0.189 0.000 2.106 60 E HA -0.117 4.230 4.350 -0.004 0.000 0.192 60 E C 1.954 178.271 176.600 -0.471 0.000 0.984 60 E CA 0.928 57.128 56.400 -0.332 0.000 0.806 60 E CB -1.048 28.505 29.700 -0.246 0.000 0.750 60 E HN 0.205 nan 8.360 nan 0.000 0.458 61 I N 1.689 122.129 120.570 -0.218 0.000 2.286 61 I HA -0.185 3.983 4.170 -0.004 0.000 0.245 61 I C 2.742 178.782 176.117 -0.129 0.000 1.104 61 I CA 0.901 62.144 61.300 -0.095 0.000 1.397 61 I CB -0.371 37.606 38.000 -0.039 0.000 1.072 61 I HN 0.202 nan 8.210 nan 0.000 0.417 62 A N 1.125 123.831 122.820 -0.190 0.000 1.908 62 A HA -0.249 4.068 4.320 -0.004 0.000 0.218 62 A C 2.518 180.042 177.584 -0.100 0.000 1.181 62 A CA 2.467 54.392 52.037 -0.187 0.000 0.627 62 A CB -0.894 17.971 19.000 -0.225 0.000 0.818 62 A HN 0.538 nan 8.150 nan 0.000 0.445 63 S N -0.485 115.117 115.700 -0.163 0.000 2.383 63 S HA -0.230 4.238 4.470 -0.004 0.000 0.227 63 S C 1.711 176.284 174.600 -0.045 0.000 1.026 63 S CA 1.442 59.573 58.200 -0.115 0.000 0.981 63 S CB -0.983 62.114 63.200 -0.173 0.000 0.818 63 S HN 0.772 nan 8.310 nan 0.000 0.472 64 H N 1.356 120.410 119.070 -0.026 0.000 2.353 64 H HA 0.075 4.628 4.556 -0.005 0.000 0.300 64 H C 2.051 177.430 175.328 0.086 0.000 1.090 64 H CA 1.615 57.660 56.048 -0.004 0.000 1.327 64 H CB -0.292 29.419 29.762 -0.085 0.000 1.383 64 H HN 0.331 nan 8.280 nan 0.000 0.508 65 I N -0.278 120.427 120.570 0.226 0.000 2.142 65 I HA -0.283 3.885 4.170 -0.004 0.000 0.240 65 I C 1.882 178.140 176.117 0.235 0.000 1.078 65 I CA 1.236 62.678 61.300 0.236 0.000 1.343 65 I CB -0.184 37.968 38.000 0.253 0.000 1.046 65 I HN 0.180 nan 8.210 nan 0.000 0.405 66 F N 1.240 121.215 119.950 0.041 0.000 2.456 66 F HA -0.094 4.430 4.527 -0.004 0.000 0.298 66 F C 2.617 178.415 175.800 -0.002 0.000 1.104 66 F CA 0.856 58.867 58.000 0.019 0.000 1.435 66 F CB -0.225 38.776 39.000 0.002 0.000 1.078 66 F HN -0.060 nan 8.300 nan 0.000 0.546 67 S N -0.383 115.376 115.700 0.097 0.000 2.440 67 S HA -0.144 4.323 4.470 -0.004 0.000 0.238 67 S C 1.998 176.553 174.600 -0.076 0.000 1.010 67 S CA 1.367 59.581 58.200 0.022 0.000 0.972 67 S CB -0.567 62.679 63.200 0.077 0.000 0.774 67 S HN 0.378 nan 8.310 nan 0.000 0.501 68 V N -2.119 117.727 119.914 -0.114 0.000 3.578 68 V HA 0.294 4.412 4.120 -0.004 0.000 0.290 68 V C 1.571 177.479 176.094 -0.310 0.000 1.376 68 V CA 0.053 62.204 62.300 -0.247 0.000 1.083 68 V CB -0.380 31.250 31.823 -0.323 0.000 0.911 68 V HN 0.243 nan 8.190 nan 0.000 0.433 69 V N 1.222 120.936 119.914 -0.333 0.000 2.307 69 V HA -0.050 4.067 4.120 -0.004 0.000 0.245 69 V C 0.370 176.238 176.094 -0.377 0.000 1.045 69 V CA 2.804 64.870 62.300 -0.389 0.000 1.024 69 V CB -1.448 29.995 31.823 -0.633 0.000 0.651 69 V HN 0.510 nan 8.190 nan 0.000 0.449 70 P HA -0.168 nan 4.420 nan 0.000 0.217 70 P C 1.571 178.708 177.300 -0.272 0.000 1.150 70 P CA 1.437 64.346 63.100 -0.318 0.000 0.832 70 P CB -0.127 31.421 31.700 -0.253 0.000 0.787 71 K N -0.324 119.926 120.400 -0.251 0.000 2.155 71 K HA -0.031 4.286 4.320 -0.004 0.000 0.203 71 K C 1.906 178.375 176.600 -0.218 0.000 1.052 71 K CA 1.260 57.416 56.287 -0.219 0.000 0.948 71 K CB -0.885 31.490 32.500 -0.209 0.000 0.728 71 K HN 0.126 nan 8.250 nan 0.000 0.448 72 I N 1.928 122.350 120.570 -0.247 0.000 2.286 72 I HA -0.169 3.999 4.170 -0.004 0.000 0.245 72 I C 2.754 178.787 176.117 -0.140 0.000 1.104 72 I CA 0.980 62.177 61.300 -0.171 0.000 1.397 72 I CB -0.387 37.520 38.000 -0.155 0.000 1.072 72 I HN 0.275 nan 8.210 nan 0.000 0.417 73 A N 1.048 123.722 122.820 -0.244 0.000 1.908 73 A HA -0.235 4.082 4.320 -0.004 0.000 0.218 73 A C 2.114 179.460 177.584 -0.396 0.000 1.181 73 A CA 1.938 53.688 52.037 -0.477 0.000 0.627 73 A CB -0.763 17.745 19.000 -0.820 0.000 0.818 73 A HN 0.424 nan 8.150 nan 0.000 0.445 74 N N 0.198 118.721 118.700 -0.296 0.000 2.166 74 N HA -0.134 4.604 4.740 -0.004 0.000 0.186 74 N C 1.934 177.359 175.510 -0.142 0.000 1.019 74 N CA 1.463 54.388 53.050 -0.209 0.000 0.856 74 N CB -0.408 37.974 38.487 -0.174 0.000 0.993 74 N HN 0.493 nan 8.380 nan 0.000 0.426 75 A N 1.312 124.059 122.820 -0.121 0.000 1.873 75 A HA -0.054 4.263 4.320 -0.004 0.000 0.215 75 A C 2.336 179.863 177.584 -0.094 0.000 1.186 75 A CA 0.812 52.791 52.037 -0.096 0.000 0.616 75 A CB -0.602 18.355 19.000 -0.071 0.000 0.823 75 A HN 0.186 nan 8.150 nan 0.000 0.442 76 I N -0.392 120.172 120.570 -0.011 0.000 2.163 76 I HA -0.288 3.879 4.170 -0.004 0.000 0.243 76 I C 2.564 178.745 176.117 0.107 0.000 1.085 76 I CA 1.968 63.342 61.300 0.125 0.000 1.347 76 I CB -0.225 37.992 38.000 0.361 0.000 1.044 76 I HN 0.397 nan 8.210 nan 0.000 0.408 77 K N 1.325 121.753 120.400 0.046 0.000 2.057 77 K HA -0.180 4.137 4.320 -0.004 0.000 0.207 77 K C 2.181 178.774 176.600 -0.012 0.000 1.049 77 K CA 1.498 57.805 56.287 0.035 0.000 0.931 77 K CB -0.109 32.356 32.500 -0.059 0.000 0.714 77 K HN 0.292 nan 8.250 nan 0.000 0.440 78 A N 1.181 123.957 122.820 -0.073 0.000 1.930 78 A HA -0.124 4.193 4.320 -0.004 0.000 0.217 78 A C 1.831 179.336 177.584 -0.130 0.000 1.175 78 A CA 1.393 53.378 52.037 -0.087 0.000 0.627 78 A CB -0.275 18.668 19.000 -0.096 0.000 0.815 78 A HN 0.332 nan 8.150 nan 0.000 0.443 79 E N -1.034 119.006 120.200 -0.266 0.000 2.122 79 E HA 0.003 4.351 4.350 -0.004 0.000 0.190 79 E C 0.871 177.207 176.600 -0.439 0.000 0.977 79 E CA 0.884 56.985 56.400 -0.499 0.000 0.820 79 E CB -0.197 28.954 29.700 -0.915 0.000 0.770 79 E HN 0.680 nan 8.360 nan 0.000 0.462 80 F N 0.079 120.103 119.950 0.123 0.000 2.682 80 F HA 0.234 4.758 4.527 -0.005 0.000 0.308 80 F C 0.519 176.459 175.800 0.234 0.000 1.093 80 F CA -0.692 57.420 58.000 0.187 0.000 1.244 80 F CB -0.420 38.752 39.000 0.285 0.000 1.052 80 F HN -0.140 nan 8.300 nan 0.000 0.573 81 N N 1.334 120.190 118.700 0.260 0.000 2.705 81 N HA -0.148 4.589 4.740 -0.004 0.000 0.255 81 N C -2.654 172.982 175.510 0.209 0.000 1.008 81 N CA 0.077 53.238 53.050 0.185 0.000 0.742 81 N CB -0.642 37.934 38.487 0.147 0.000 0.906 81 N HN 0.099 nan 8.380 nan 0.000 0.541 82 P HA 0.080 nan 4.420 nan 0.000 0.272 82 P C 1.215 178.483 177.300 -0.054 0.000 1.240 82 P CA -0.189 62.818 63.100 -0.155 0.000 0.791 82 P CB 0.611 32.072 31.700 -0.399 0.000 0.978 83 V N -1.869 117.996 119.914 -0.082 0.000 3.129 83 V HA 0.384 4.501 4.120 -0.004 0.000 0.259 83 V C 0.793 176.870 176.094 -0.028 0.000 1.116 83 V CA 1.363 63.649 62.300 -0.024 0.000 1.127 83 V CB -0.886 30.936 31.823 -0.002 0.000 0.742 83 V HN 0.767 nan 8.190 nan 0.000 0.474 84 G N -1.260 107.509 108.800 -0.051 0.000 2.554 84 G HA2 0.605 4.562 3.960 -0.004 0.000 0.306 84 G HA3 0.605 4.562 3.960 -0.004 0.000 0.306 84 G C -2.059 172.880 174.900 0.065 0.000 1.320 84 G CA -0.546 44.557 45.100 0.006 0.000 0.800 84 G HN 0.204 nan 8.290 nan 0.000 0.481 85 F N -0.179 119.709 119.950 -0.102 0.000 2.654 85 F HA 0.555 5.080 4.527 -0.005 0.000 0.314 85 F C -1.338 174.409 175.800 -0.089 0.000 1.116 85 F CA -0.721 57.214 58.000 -0.107 0.000 1.017 85 F CB 2.176 41.117 39.000 -0.098 0.000 1.285 85 F HN 0.532 nan 8.300 nan 0.000 0.448 86 N N 4.181 122.762 118.700 -0.198 0.000 2.265 86 N HA 0.768 5.505 4.740 -0.004 0.000 0.300 86 N C -1.814 173.612 175.510 -0.141 0.000 1.148 86 N CA -0.762 52.211 53.050 -0.129 0.000 0.772 86 N CB 2.437 40.764 38.487 -0.268 0.000 1.434 86 N HN 0.373 nan 8.380 nan 0.000 0.481 87 L N 1.524 122.731 121.223 -0.026 0.000 2.329 87 L HA 0.676 5.013 4.340 -0.004 0.000 0.279 87 L C -1.261 175.564 176.870 -0.075 0.000 1.014 87 L CA -0.942 53.904 54.840 0.010 0.000 0.814 87 L CB 1.404 43.555 42.059 0.152 0.000 1.257 87 L HN 0.327 nan 8.230 nan 0.000 0.424 88 L N 3.803 124.972 121.223 -0.091 0.000 2.445 88 L HA 0.558 4.895 4.340 -0.004 0.000 0.262 88 L C -1.186 175.666 176.870 -0.031 0.000 0.974 88 L CA -0.115 54.663 54.840 -0.102 0.000 0.822 88 L CB 2.162 44.047 42.059 -0.288 0.000 1.339 88 L HN 0.695 nan 8.230 nan 0.000 0.409 89 N N 3.031 121.693 118.700 -0.063 0.000 2.336 89 N HA 0.425 5.162 4.740 -0.004 0.000 0.290 89 N C -1.891 173.535 175.510 -0.140 0.000 1.058 89 N CA -0.516 52.429 53.050 -0.175 0.000 0.865 89 N CB 1.604 39.971 38.487 -0.200 0.000 1.581 89 N HN 0.666 nan 8.380 nan 0.000 0.480 90 N N 2.332 120.911 118.700 -0.202 0.000 2.372 90 N HA 0.370 5.107 4.740 -0.004 0.000 0.285 90 N C -1.359 174.058 175.510 -0.155 0.000 1.008 90 N CA -0.432 52.540 53.050 -0.130 0.000 0.880 90 N CB 1.254 39.681 38.487 -0.101 0.000 1.239 90 N HN 0.533 nan 8.380 nan 0.000 0.484 91 N N 0.975 119.636 118.700 -0.065 0.000 2.448 91 N HA 0.517 5.255 4.740 -0.004 0.000 0.279 91 N C -0.085 175.494 175.510 0.115 0.000 1.025 91 N CA -0.456 52.592 53.050 -0.004 0.000 0.898 91 N CB 2.290 40.741 38.487 -0.061 0.000 1.303 91 N HN 0.756 nan 8.380 nan 0.000 0.495 92 G N 2.017 110.920 108.800 0.172 0.000 2.788 92 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.686 92 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.686 92 G C 0.806 175.834 174.900 0.213 0.000 1.147 92 G CA -0.132 45.123 45.100 0.258 0.000 0.755 92 G HN 0.671 nan 8.290 nan 0.000 0.634 93 E N 1.108 121.495 120.200 0.312 0.000 2.160 93 E HA -0.118 4.230 4.350 -0.004 0.000 0.195 93 E C 1.960 178.650 176.600 0.150 0.000 0.991 93 E CA 1.652 58.206 56.400 0.258 0.000 0.810 93 E CB 0.040 29.929 29.700 0.315 0.000 0.742 93 E HN 0.399 nan 8.360 nan 0.000 0.466 94 K N 0.277 120.757 120.400 0.133 0.000 2.439 94 K HA 0.128 4.445 4.320 -0.004 0.000 0.197 94 K C 1.383 178.031 176.600 0.080 0.000 1.041 94 K CA 1.046 57.391 56.287 0.095 0.000 0.970 94 K CB 0.085 32.636 32.500 0.085 0.000 0.773 94 K HN 0.321 nan 8.250 nan 0.000 0.479 95 A N -0.277 122.593 122.820 0.083 0.000 2.465 95 A HA 0.446 4.763 4.320 -0.004 0.000 0.255 95 A C 1.108 178.716 177.584 0.040 0.000 1.274 95 A CA 0.535 52.609 52.037 0.062 0.000 0.920 95 A CB 0.091 19.131 19.000 0.065 0.000 1.033 95 A HN 0.278 nan 8.150 nan 0.000 0.516 96 G N -0.864 107.961 108.800 0.042 0.000 2.176 96 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.232 96 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.232 96 G C 0.174 175.064 174.900 -0.017 0.000 0.986 96 G CA 0.227 45.341 45.100 0.023 0.000 0.643 96 G HN 0.729 nan 8.290 nan 0.000 0.522 97 Q N 0.810 120.571 119.800 -0.066 0.000 2.296 97 Q HA 0.528 4.865 4.340 -0.004 0.000 0.262 97 Q C 1.568 177.362 176.000 -0.342 0.000 0.981 97 Q CA 0.823 56.470 55.803 -0.260 0.000 0.905 97 Q CB 0.563 29.046 28.738 -0.425 0.000 1.186 97 Q HN 0.525 nan 8.270 nan 0.000 0.399 98 T N -0.750 113.609 114.554 -0.324 0.000 2.954 98 T HA 0.233 4.581 4.350 -0.004 0.000 0.252 98 T C 0.139 174.676 174.700 -0.271 0.000 0.983 98 T CA -0.129 61.867 62.100 -0.174 0.000 0.941 98 T CB 0.529 69.399 68.868 0.003 0.000 1.141 98 T HN 0.274 nan 8.240 nan 0.000 0.500 99 V N 2.374 122.050 119.914 -0.398 0.000 2.384 99 V HA 0.485 4.603 4.120 -0.004 0.000 0.287 99 V C -0.831 174.983 176.094 -0.466 0.000 1.020 99 V CA -0.925 61.133 62.300 -0.404 0.000 0.850 99 V CB 0.976 32.362 31.823 -0.727 0.000 0.987 99 V HN 0.410 nan 8.190 nan 0.000 0.436 100 F N 4.182 124.061 119.950 -0.118 0.000 2.871 100 F HA 0.360 4.888 4.527 0.001 0.000 0.317 100 F C 0.560 176.407 175.800 0.077 0.000 1.193 100 F CA -0.124 57.830 58.000 -0.078 0.000 1.311 100 F CB -0.278 38.505 39.000 -0.362 0.000 1.380 100 F HN 0.584 nan 8.300 nan 0.000 0.557 101 H N -0.491 118.599 119.070 0.033 0.000 2.877 101 H HA 0.252 4.805 4.556 -0.005 0.000 0.347 101 H C -0.643 174.831 175.328 0.245 0.000 1.042 101 H CA -1.250 54.833 56.048 0.058 0.000 1.276 101 H CB 0.967 30.846 29.762 0.195 0.000 1.681 101 H HN 0.099 nan 8.280 nan 0.000 0.521 102 F N 7.359 127.374 119.950 0.107 0.000 2.623 102 F HA 0.102 4.625 4.527 -0.006 0.000 0.383 102 F C -0.420 175.628 175.800 0.413 0.000 1.077 102 F CA 0.823 58.919 58.000 0.160 0.000 1.268 102 F CB 0.160 39.157 39.000 -0.005 0.000 1.053 102 F HN 0.663 nan 8.300 nan 0.000 0.571 103 H N 5.409 123.999 119.070 -0.799 0.000 3.079 103 H HA 0.406 4.959 4.556 -0.005 0.000 0.356 103 H C -1.904 172.994 175.328 -0.717 0.000 1.221 103 H CA -1.339 54.395 56.048 -0.523 0.000 1.185 103 H CB 0.572 30.231 29.762 -0.171 0.000 1.882 103 H HN 0.678 nan 8.280 nan 0.000 0.543 104 L N 2.829 123.837 121.223 -0.360 0.000 2.309 104 L HA 0.283 4.621 4.340 -0.004 0.000 0.282 104 L C 0.229 176.983 176.870 -0.195 0.000 1.036 104 L CA -0.736 53.963 54.840 -0.235 0.000 0.806 104 L CB 1.028 43.103 42.059 0.028 0.000 1.220 104 L HN 0.548 nan 8.230 nan 0.000 0.429 105 H N 4.530 123.544 119.070 -0.093 0.000 2.620 105 H HA 0.259 4.812 4.556 -0.005 0.000 0.313 105 H C -0.800 174.492 175.328 -0.061 0.000 1.075 105 H CA -0.614 55.418 56.048 -0.027 0.000 1.397 105 H CB 1.617 31.336 29.762 -0.072 0.000 1.446 105 H HN 0.186 nan 8.280 nan 0.000 0.493 106 L N 5.678 126.960 121.223 0.099 0.000 2.262 106 L HA 0.307 4.644 4.340 -0.004 0.000 0.288 106 L C 0.204 176.944 176.870 -0.216 0.000 1.035 106 L CA 0.102 54.976 54.840 0.056 0.000 0.820 106 L CB 0.629 42.834 42.059 0.243 0.000 1.204 106 L HN 0.472 nan 8.230 nan 0.000 0.424 107 I N 6.007 126.176 120.570 -0.668 0.000 2.437 107 I HA 0.328 4.495 4.170 -0.004 0.000 0.279 107 I C -2.165 173.312 176.117 -1.068 0.000 1.028 107 I CA -1.840 59.019 61.300 -0.736 0.000 1.142 107 I CB 1.538 39.111 38.000 -0.713 0.000 1.266 107 I HN 0.358 nan 8.210 nan 0.000 0.461 108 P HA 0.184 nan 4.420 nan 0.000 0.272 108 P C -0.810 176.162 177.300 -0.547 0.000 1.223 108 P CA -0.358 62.304 63.100 -0.731 0.000 0.784 108 P CB 0.775 32.289 31.700 -0.311 0.000 0.923 109 R N 1.978 122.153 120.500 -0.541 0.000 2.534 109 R HA 0.328 4.665 4.340 -0.004 0.000 0.301 109 R C -0.131 175.859 176.300 -0.516 0.000 0.961 109 R CA -0.483 55.400 56.100 -0.362 0.000 0.871 109 R CB 1.101 31.306 30.300 -0.158 0.000 1.170 109 R HN 0.556 nan 8.270 nan 0.000 0.446 110 Y N -0.641 119.657 120.300 -0.003 0.000 2.452 110 Y HA 0.372 4.920 4.550 -0.005 0.000 0.262 110 Y C 1.351 177.252 175.900 0.003 0.000 1.089 110 Y CA 0.466 58.571 58.100 0.007 0.000 1.262 110 Y CB 1.253 39.712 38.460 -0.001 0.000 1.236 110 Y HN 0.869 nan 8.280 nan 0.000 0.512 111 G N -0.015 108.860 108.800 0.126 0.000 2.334 111 G HA2 -0.085 3.872 3.960 -0.004 0.000 0.249 111 G HA3 -0.085 3.872 3.960 -0.004 0.000 0.249 111 G C -0.051 174.877 174.900 0.045 0.000 1.327 111 G CA -0.383 44.759 45.100 0.070 0.000 0.979 111 G HN -0.018 nan 8.290 nan 0.000 0.471 112 E N -0.125 120.091 120.200 0.027 0.000 2.209 112 E HA -0.150 4.197 4.350 -0.004 0.000 0.196 112 E C 1.792 178.398 176.600 0.009 0.000 0.993 112 E CA 1.307 57.713 56.400 0.010 0.000 0.819 112 E CB 0.021 29.724 29.700 0.004 0.000 0.745 112 E HN 0.283 nan 8.360 nan 0.000 0.477 113 N N 1.054 119.765 118.700 0.019 0.000 2.461 113 N HA -0.054 4.683 4.740 -0.004 0.000 0.188 113 N C -0.759 174.763 175.510 0.021 0.000 1.134 113 N CA 0.144 53.200 53.050 0.011 0.000 0.878 113 N CB 0.167 38.655 38.487 0.001 0.000 0.972 113 N HN -0.013 nan 8.380 nan 0.000 0.456 114 D N -0.844 119.579 120.400 0.037 0.000 2.493 114 D HA 0.046 4.683 4.640 -0.004 0.000 0.240 114 D C 1.147 177.459 176.300 0.021 0.000 1.142 114 D CA 0.390 54.419 54.000 0.049 0.000 0.872 114 D CB 0.808 41.638 40.800 0.050 0.000 1.173 114 D HN 0.247 nan 8.370 nan 0.000 0.467 115 G N 1.411 110.230 108.800 0.031 0.000 3.314 115 G HA2 0.115 4.072 3.960 -0.004 0.000 0.238 115 G HA3 0.115 4.072 3.960 -0.004 0.000 0.238 115 G C -0.164 174.767 174.900 0.051 0.000 1.184 115 G CA -0.174 44.940 45.100 0.023 0.000 0.806 115 G HN 0.353 nan 8.290 nan 0.000 0.536 116 F N 0.591 120.475 119.950 -0.110 0.000 2.556 116 F HA 0.727 5.251 4.527 -0.005 0.000 0.314 116 F C -0.054 175.687 175.800 -0.098 0.000 1.106 116 F CA -0.918 57.002 58.000 -0.133 0.000 0.911 116 F CB 2.010 40.886 39.000 -0.207 0.000 1.190 116 F HN 0.089 nan 8.300 nan 0.000 0.448 117 G N 2.585 110.669 108.800 -1.193 0.000 2.692 117 G HA2 0.713 4.671 3.960 -0.004 0.000 0.291 117 G HA3 0.713 4.671 3.960 -0.004 0.000 0.291 117 G C -2.303 171.963 174.900 -1.058 0.000 1.423 117 G CA -0.545 43.971 45.100 -0.972 0.000 0.843 117 G HN 0.993 nan 8.290 nan 0.000 0.486 118 A N -0.011 122.455 122.820 -0.589 0.000 2.342 118 A HA 0.770 5.088 4.320 -0.004 0.000 0.323 118 A C -0.477 177.077 177.584 -0.050 0.000 1.125 118 A CA -0.566 51.322 52.037 -0.249 0.000 0.785 118 A CB 1.810 20.779 19.000 -0.052 0.000 1.221 118 A HN 1.122 nan 8.150 nan 0.000 0.463 119 V N 2.993 122.927 119.914 0.033 0.000 2.498 119 V HA 0.315 4.432 4.120 -0.004 0.000 0.279 119 V C -0.569 175.662 176.094 0.229 0.000 1.048 119 V CA -0.108 62.240 62.300 0.081 0.000 0.967 119 V CB 0.913 32.757 31.823 0.036 0.000 0.988 119 V HN 0.824 nan 8.190 nan 0.000 0.473 120 W N 6.261 127.543 121.300 -0.031 0.000 2.631 120 W HA 0.487 5.144 4.660 -0.005 0.000 0.321 120 W C -1.025 175.485 176.519 -0.015 0.000 1.004 120 W CA -0.915 56.423 57.345 -0.011 0.000 1.291 120 W CB 1.709 31.160 29.460 -0.015 0.000 1.300 120 W HN 0.472 nan 8.180 nan 0.000 0.422 121 K N 3.837 124.079 120.400 -0.262 0.000 2.449 121 K HA 0.214 4.532 4.320 -0.004 0.000 0.257 121 K C 0.142 176.529 176.600 -0.356 0.000 0.989 121 K CA -0.393 55.757 56.287 -0.229 0.000 0.916 121 K CB 2.308 34.706 32.500 -0.169 0.000 1.136 121 K HN 0.177 nan 8.250 nan 0.000 0.439 122 S N 1.781 117.321 115.700 -0.267 0.000 2.562 122 S HA 0.043 4.510 4.470 -0.004 0.000 0.281 122 S C 0.244 174.666 174.600 -0.297 0.000 1.333 122 S CA -0.114 57.968 58.200 -0.196 0.000 1.052 122 S CB 0.264 63.436 63.200 -0.047 0.000 0.884 122 S HN 0.620 nan 8.310 nan 0.000 0.506 123 H N 3.363 122.422 119.070 -0.018 0.000 2.510 123 H HA 0.169 4.723 4.556 -0.004 0.000 0.266 123 H C 1.352 176.778 175.328 0.163 0.000 1.146 123 H CA -0.116 55.978 56.048 0.077 0.000 0.993 123 H CB 0.282 30.133 29.762 0.149 0.000 1.727 123 H HN 0.785 nan 8.280 nan 0.000 0.590 124 Q N 1.935 121.829 119.800 0.157 0.000 2.096 124 Q HA -0.180 4.157 4.340 -0.004 0.000 0.208 124 Q C 1.725 177.835 176.000 0.184 0.000 0.993 124 Q CA 2.178 58.069 55.803 0.147 0.000 0.862 124 Q CB 0.215 28.999 28.738 0.076 0.000 0.915 124 Q HN 0.424 nan 8.270 nan 0.000 0.416 125 N N -0.238 118.537 118.700 0.124 0.000 2.521 125 N HA -0.118 4.620 4.740 -0.004 0.000 0.188 125 N C 0.117 175.674 175.510 0.078 0.000 1.146 125 N CA 0.818 53.921 53.050 0.089 0.000 0.893 125 N CB 0.037 38.551 38.487 0.047 0.000 0.975 125 N HN 0.438 nan 8.380 nan 0.000 0.451 126 E N -0.972 119.295 120.200 0.111 0.000 2.474 126 E HA 0.079 4.427 4.350 -0.004 0.000 0.195 126 E C -0.697 175.751 176.600 -0.253 0.000 1.039 126 E CA -0.002 56.364 56.400 -0.057 0.000 0.881 126 E CB 0.068 29.719 29.700 -0.081 0.000 0.970 126 E HN 0.400 nan 8.360 nan 0.000 0.486 127 Y N 0.531 120.844 120.300 0.022 0.000 2.425 127 Y HA 0.201 4.749 4.550 -0.005 0.000 0.344 127 Y C 0.784 176.691 175.900 0.011 0.000 0.969 127 Y CA -1.072 57.035 58.100 0.012 0.000 1.052 127 Y CB 1.712 40.179 38.460 0.012 0.000 1.215 127 Y HN -0.143 nan 8.280 nan 0.000 0.451 131 N N 1.419 120.163 118.700 0.073 0.000 2.069 131 N HA -0.104 4.634 4.740 -0.004 0.000 0.191 131 N C 1.951 177.535 175.510 0.124 0.000 1.031 131 N CA 1.675 54.791 53.050 0.110 0.000 0.852 131 N CB 0.041 38.632 38.487 0.173 0.000 1.018 131 N HN 0.142 nan 8.380 nan 0.000 0.423 132 L N 0.898 122.187 121.223 0.110 0.000 2.046 132 L HA -0.207 4.131 4.340 -0.004 0.000 0.208 132 L C 2.736 179.622 176.870 0.027 0.000 1.077 132 L CA 1.141 56.009 54.840 0.046 0.000 0.747 132 L CB -0.509 41.560 42.059 0.016 0.000 0.896 132 L HN 0.320 nan 8.230 nan 0.000 0.432 133 Q N 0.335 120.153 119.800 0.030 0.000 2.084 133 Q HA -0.222 4.115 4.340 -0.004 0.000 0.202 133 Q C 1.942 177.955 176.000 0.020 0.000 0.978 133 Q CA 1.776 57.591 55.803 0.020 0.000 0.844 133 Q CB 0.076 28.826 28.738 0.020 0.000 0.898 133 Q HN 0.490 nan 8.270 nan 0.000 0.426 134 N N 0.443 119.160 118.700 0.028 0.000 2.188 134 N HA -0.096 4.641 4.740 -0.004 0.000 0.184 134 N C 1.834 177.359 175.510 0.025 0.000 1.018 134 N CA 1.139 54.205 53.050 0.025 0.000 0.858 134 N CB -0.212 38.293 38.487 0.029 0.000 0.989 134 N HN 0.329 nan 8.380 nan 0.000 0.426 135 I N 1.120 121.711 120.570 0.034 0.000 2.179 135 I HA -0.237 3.930 4.170 -0.004 0.000 0.242 135 I C 2.314 178.437 176.117 0.010 0.000 1.088 135 I CA 1.087 62.403 61.300 0.027 0.000 1.357 135 I CB -0.293 37.726 38.000 0.033 0.000 1.051 135 I HN 0.059 nan 8.210 nan 0.000 0.409 136 A N 0.710 123.533 122.820 0.005 0.000 1.877 136 A HA -0.239 4.079 4.320 -0.004 0.000 0.216 136 A C 2.493 180.079 177.584 0.003 0.000 1.186 136 A CA 2.348 54.385 52.037 -0.000 0.000 0.620 136 A CB -0.935 18.063 19.000 -0.003 0.000 0.822 136 A HN 0.533 nan 8.150 nan 0.000 0.443 137 S N -1.200 114.504 115.700 0.006 0.000 2.423 137 S HA -0.121 4.347 4.470 -0.004 0.000 0.231 137 S C 1.806 176.409 174.600 0.005 0.000 1.014 137 S CA 1.758 59.961 58.200 0.005 0.000 0.965 137 S CB -1.041 62.163 63.200 0.006 0.000 0.785 137 S HN 0.477 nan 8.310 nan 0.000 0.495 138 T N 2.921 117.479 114.554 0.007 0.000 2.708 138 T HA 0.103 4.450 4.350 -0.004 0.000 0.266 138 T C 1.714 176.417 174.700 0.004 0.000 1.037 138 T CA 1.588 63.691 62.100 0.006 0.000 1.146 138 T CB -0.463 68.410 68.868 0.009 0.000 0.865 138 T HN 0.422 nan 8.240 nan 0.000 0.435 139 I N 1.345 121.918 120.570 0.005 0.000 2.163 139 I HA -0.141 4.027 4.170 -0.004 0.000 0.240 139 I C 2.975 179.094 176.117 0.004 0.000 1.081 139 I CA 1.088 62.391 61.300 0.005 0.000 1.353 139 I CB -0.588 37.416 38.000 0.006 0.000 1.054 139 I HN 0.168 nan 8.210 nan 0.000 0.407 140 A N 1.157 123.978 122.820 0.002 0.000 1.917 140 A HA -0.242 4.075 4.320 -0.004 0.000 0.219 140 A C 1.999 179.583 177.584 0.000 0.000 1.182 140 A CA 2.145 54.182 52.037 0.000 0.000 0.633 140 A CB -0.763 18.237 19.000 -0.000 0.000 0.819 140 A HN 0.456 nan 8.150 nan 0.000 0.448 141 N N -0.525 118.175 118.700 0.001 0.000 2.512 141 N HA -0.045 4.693 4.740 -0.004 0.000 0.183 141 N C 1.508 177.018 175.510 -0.001 0.000 1.073 141 N CA 1.165 54.215 53.050 -0.000 0.000 0.911 141 N CB 0.001 38.488 38.487 0.000 0.000 0.964 141 N HN 0.475 nan 8.380 nan 0.000 0.447 142 S N -0.144 115.556 115.700 0.000 0.000 2.535 142 S HA 0.131 4.598 4.470 -0.004 0.000 0.214 142 S C 0.422 175.022 174.600 0.001 0.000 0.980 142 S CA -0.336 57.863 58.200 -0.001 0.000 0.907 142 S CB 0.200 63.399 63.200 -0.001 0.000 0.790 142 S HN -0.122 nan 8.310 nan 0.000 0.510 143 V N 3.672 123.587 119.914 0.001 0.000 2.485 143 V HA 0.188 4.305 4.120 -0.004 0.000 0.287 143 V C 0.364 176.457 176.094 -0.001 0.000 1.022 143 V CA 0.311 62.611 62.300 0.001 0.000 1.067 143 V CB 0.473 32.295 31.823 -0.001 0.000 0.967 143 V HN 0.349 nan 8.190 nan 0.000 0.479 144 K N 0.000 120.400 120.400 -0.000 0.000 2.780 144 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 144 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 144 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543