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 1jt3_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLVYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.826 175.800 0.044 0.000 0.967 1 F CA 0.000 58.027 58.000 0.044 0.000 1.383 1 F CB 0.000 39.020 39.000 0.034 0.000 1.145 2 N N 3.297 121.999 118.700 0.003 0.000 2.411 2 N HA 0.430 5.170 4.740 -0.001 0.000 0.259 2 N C -0.453 174.975 175.510 -0.136 0.000 1.103 2 N CA 0.191 53.216 53.050 -0.041 0.000 0.954 2 N CB 1.326 39.822 38.487 0.016 0.000 1.085 2 N HN 0.322 nan 8.380 nan 0.000 0.485 3 L N 3.425 124.532 121.223 -0.192 0.000 2.344 3 L HA 0.579 4.918 4.340 -0.001 0.000 0.272 3 L C -1.962 174.845 176.870 -0.104 0.000 1.035 3 L CA -1.917 52.803 54.840 -0.201 0.000 0.807 3 L CB 1.087 42.975 42.059 -0.284 0.000 1.237 3 L HN 0.237 nan 8.230 nan 0.000 0.442 4 P HA 0.362 nan 4.420 nan 0.000 0.279 4 P C -2.611 174.646 177.300 -0.072 0.000 1.252 4 P CA -1.390 61.672 63.100 -0.062 0.000 0.811 4 P CB -0.123 31.549 31.700 -0.048 0.000 1.035 5 P HA 0.537 nan 4.420 nan 0.000 0.278 5 P C -0.029 177.213 177.300 -0.096 0.000 1.266 5 P CA 0.102 63.160 63.100 -0.071 0.000 0.807 5 P CB 0.518 32.188 31.700 -0.051 0.000 1.094 6 G N 0.434 109.165 108.800 -0.114 0.000 2.479 6 G HA2 0.143 4.103 3.960 -0.001 0.000 0.686 6 G HA3 0.143 4.103 3.960 -0.001 0.000 0.686 6 G C -1.186 173.553 174.900 -0.269 0.000 1.295 6 G CA -0.343 44.667 45.100 -0.150 0.000 0.922 6 G HN 1.008 nan 8.290 nan 0.000 0.582 7 N N -2.453 116.060 118.700 -0.311 0.000 3.038 7 N HA 0.716 5.456 4.740 -0.001 0.000 0.307 7 N C -0.218 174.971 175.510 -0.535 0.000 1.441 7 N CA -0.964 51.801 53.050 -0.475 0.000 0.772 7 N CB 0.712 39.079 38.487 -0.199 0.000 1.651 7 N HN 0.525 nan 8.380 nan 0.000 0.593 8 Y N -0.898 119.423 120.300 0.036 0.000 2.636 8 Y HA 0.452 5.002 4.550 -0.001 0.000 0.260 8 Y C 1.175 177.091 175.900 0.027 0.000 1.177 8 Y CA -0.640 57.483 58.100 0.038 0.000 1.209 8 Y CB 0.103 38.595 38.460 0.054 0.000 1.166 8 Y HN 0.408 nan 8.280 nan 0.000 0.531 9 K N 1.093 121.545 120.400 0.086 0.000 2.063 9 K HA -0.114 4.206 4.320 -0.001 0.000 0.208 9 K C 1.232 177.865 176.600 0.055 0.000 1.048 9 K CA 1.706 58.031 56.287 0.063 0.000 0.928 9 K CB -0.097 32.419 32.500 0.026 0.000 0.713 9 K HN 0.263 nan 8.250 nan 0.000 0.442 10 K N 1.477 121.903 120.400 0.044 0.000 2.350 10 K HA 0.360 4.680 4.320 -0.001 0.000 0.241 10 K C -2.903 173.720 176.600 0.037 0.000 0.994 10 K CA -2.170 54.135 56.287 0.030 0.000 0.839 10 K CB 0.598 33.104 32.500 0.010 0.000 1.244 10 K HN -0.223 nan 8.250 nan 0.000 0.443 11 P HA 0.312 nan 4.420 nan 0.000 0.271 11 P C -0.873 176.432 177.300 0.009 0.000 1.244 11 P CA -0.194 62.912 63.100 0.009 0.000 0.793 11 P CB 0.403 32.093 31.700 -0.017 0.000 0.984 12 K N -0.272 120.131 120.400 0.005 0.000 2.548 12 K HA 0.526 4.846 4.320 -0.001 0.000 0.282 12 K C -0.801 175.800 176.600 0.002 0.000 1.006 12 K CA -0.749 55.546 56.287 0.013 0.000 0.892 12 K CB 1.357 33.886 32.500 0.048 0.000 1.499 12 K HN 0.336 nan 8.250 nan 0.000 0.433 13 L N 1.820 123.060 121.223 0.028 0.000 2.329 13 L HA 0.519 4.858 4.340 -0.001 0.000 0.279 13 L C -0.267 176.720 176.870 0.196 0.000 1.014 13 L CA -0.967 53.908 54.840 0.060 0.000 0.814 13 L CB 1.091 43.133 42.059 -0.027 0.000 1.257 13 L HN 0.295 nan 8.230 nan 0.000 0.424 14 L N 3.768 125.127 121.223 0.228 0.000 2.287 14 L HA 0.302 4.642 4.340 -0.001 0.000 0.280 14 L C -0.797 176.400 176.870 0.545 0.000 1.055 14 L CA -0.478 54.526 54.840 0.273 0.000 0.863 14 L CB 0.537 42.543 42.059 -0.089 0.000 1.245 14 L HN 0.474 nan 8.230 nan 0.000 0.432 15 Y N 3.686 124.257 120.300 0.452 0.000 2.365 15 Y HA 0.204 4.753 4.550 -0.001 0.000 0.340 15 Y C 0.069 176.101 175.900 0.220 0.000 1.016 15 Y CA -0.336 57.951 58.100 0.311 0.000 1.196 15 Y CB 1.040 39.645 38.460 0.242 0.000 1.167 15 Y HN 0.565 nan 8.280 nan 0.000 0.509 16 C N 6.305 125.342 119.300 -0.439 0.000 2.325 16 C HA 0.235 4.695 4.460 -0.001 0.000 0.347 16 C C 1.790 176.294 174.990 -0.810 0.000 1.263 16 C CA 0.222 58.847 59.018 -0.654 0.000 1.806 16 C CB -0.380 27.007 27.740 -0.590 0.000 2.405 16 C HN 1.138 nan 8.230 nan 0.000 0.537 17 S N 4.025 119.398 115.700 -0.544 0.000 2.365 17 S HA -0.177 4.292 4.470 -0.001 0.000 0.225 17 S C 1.964 176.376 174.600 -0.314 0.000 1.039 17 S CA 2.386 60.394 58.200 -0.321 0.000 1.033 17 S CB -0.437 62.580 63.200 -0.306 0.000 0.887 17 S HN 0.952 nan 8.310 nan 0.000 0.447 18 N N 0.687 119.176 118.700 -0.352 0.000 2.027 18 N HA -0.116 4.624 4.740 -0.001 0.000 0.200 18 N C 1.357 176.764 175.510 -0.172 0.000 1.042 18 N CA 2.246 55.147 53.050 -0.248 0.000 0.871 18 N CB -0.792 37.542 38.487 -0.256 0.000 1.063 18 N HN 0.453 nan 8.380 nan 0.000 0.438 19 G N -3.438 105.272 108.800 -0.150 0.000 3.274 19 G HA2 0.391 4.351 3.960 -0.001 0.000 0.250 19 G HA3 0.391 4.351 3.960 -0.001 0.000 0.250 19 G C 0.529 175.176 174.900 -0.421 0.000 1.024 19 G CA 0.345 45.371 45.100 -0.124 0.000 0.840 19 G HN 0.690 nan 8.290 nan 0.000 0.522 20 G N 0.194 108.674 108.800 -0.533 0.000 2.149 20 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.235 20 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.235 20 G C -0.075 174.308 174.900 -0.862 0.000 1.018 20 G CA 0.144 44.799 45.100 -0.741 0.000 0.728 20 G HN 0.726 nan 8.290 nan 0.000 0.508 21 H N -1.229 117.467 119.070 -0.623 0.000 2.483 21 H HA 0.686 5.241 4.556 -0.000 0.000 0.338 21 H C -0.103 174.955 175.328 -0.450 0.000 1.152 21 H CA -0.499 55.279 56.048 -0.450 0.000 1.264 21 H CB 0.764 30.403 29.762 -0.205 0.000 1.510 21 H HN 0.121 nan 8.280 nan 0.000 0.530 22 F N 1.303 121.355 119.950 0.170 0.000 2.408 22 F HA 0.168 4.694 4.527 -0.001 0.000 0.344 22 F C -0.018 175.866 175.800 0.140 0.000 1.112 22 F CA -1.018 57.085 58.000 0.172 0.000 1.096 22 F CB 0.677 39.770 39.000 0.155 0.000 1.129 22 F HN 0.289 nan 8.300 nan 0.000 0.486 23 L N 4.877 126.283 121.223 0.304 0.000 2.584 23 L HA 0.144 4.483 4.340 -0.001 0.000 0.272 23 L C 0.107 177.041 176.870 0.107 0.000 1.195 23 L CA 0.500 55.424 54.840 0.140 0.000 0.920 23 L CB -0.143 41.895 42.059 -0.035 0.000 1.173 23 L HN 0.690 nan 8.230 nan 0.000 0.489 24 R N 5.780 126.330 120.500 0.083 0.000 2.534 24 R HA 0.567 4.907 4.340 -0.001 0.000 0.301 24 R C -1.272 175.046 176.300 0.030 0.000 0.961 24 R CA -0.653 55.495 56.100 0.079 0.000 0.871 24 R CB 0.926 31.294 30.300 0.114 0.000 1.170 24 R HN 0.739 nan 8.270 nan 0.000 0.446 25 I N 6.794 127.379 120.570 0.025 0.000 2.347 25 I HA 0.203 4.372 4.170 -0.001 0.000 0.283 25 I C -0.106 175.970 176.117 -0.068 0.000 1.058 25 I CA -0.638 60.652 61.300 -0.017 0.000 1.202 25 I CB 1.177 39.158 38.000 -0.031 0.000 1.386 25 I HN 0.470 nan 8.210 nan 0.000 0.475 26 L N 8.113 129.271 121.223 -0.108 0.000 2.456 26 L HA 0.148 4.488 4.340 -0.001 0.000 0.272 26 L C -1.045 175.685 176.870 -0.233 0.000 1.189 26 L CA -1.322 53.374 54.840 -0.241 0.000 0.846 26 L CB 0.327 42.302 42.059 -0.140 0.000 1.111 26 L HN 0.339 nan 8.230 nan 0.000 0.475 27 P HA -0.192 nan 4.420 nan 0.000 0.220 27 P C 0.575 177.824 177.300 -0.084 0.000 1.144 27 P CA 1.116 64.100 63.100 -0.193 0.000 0.800 27 P CB -0.071 31.521 31.700 -0.178 0.000 0.772 28 D N -1.842 118.512 120.400 -0.077 0.000 2.340 28 D HA 0.087 4.726 4.640 -0.001 0.000 0.220 28 D C 1.424 177.727 176.300 0.004 0.000 1.039 28 D CA 0.526 54.510 54.000 -0.028 0.000 0.866 28 D CB -0.853 39.932 40.800 -0.026 0.000 0.913 28 D HN 0.251 nan 8.370 nan 0.000 0.523 29 G N -0.590 108.217 108.800 0.011 0.000 2.176 29 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.232 29 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.232 29 G C 0.387 175.335 174.900 0.079 0.000 0.986 29 G CA 0.234 45.379 45.100 0.074 0.000 0.643 29 G HN 0.460 nan 8.290 nan 0.000 0.522 30 T N 0.666 115.236 114.554 0.026 0.000 2.907 30 T HA 0.528 4.877 4.350 -0.001 0.000 0.298 30 T C 0.117 174.825 174.700 0.013 0.000 1.017 30 T CA 0.143 62.256 62.100 0.022 0.000 1.118 30 T CB 2.439 71.304 68.868 -0.004 0.000 0.948 30 T HN 0.569 nan 8.240 nan 0.000 0.531 31 V N 4.198 124.125 119.914 0.022 0.000 2.638 31 V HA 0.597 4.717 4.120 -0.001 0.000 0.306 31 V C -0.596 175.497 176.094 -0.000 0.000 1.052 31 V CA -0.756 61.548 62.300 0.007 0.000 0.885 31 V CB 1.923 33.749 31.823 0.006 0.000 0.999 31 V HN 1.120 nan 8.190 nan 0.000 0.424 32 D N 3.050 123.448 120.400 -0.003 0.000 3.103 32 D HA 0.619 5.258 4.640 -0.001 0.000 0.337 32 D C -0.294 176.005 176.300 -0.002 0.000 1.356 32 D CA -0.205 53.783 54.000 -0.019 0.000 0.951 32 D CB 1.575 42.359 40.800 -0.028 0.000 1.438 32 D HN 0.754 nan 8.370 nan 0.000 0.562 33 G N -1.570 107.206 108.800 -0.040 0.000 2.620 33 G HA2 0.548 4.507 3.960 -0.001 0.000 0.301 33 G HA3 0.548 4.507 3.960 -0.001 0.000 0.301 33 G C -1.402 173.567 174.900 0.116 0.000 1.347 33 G CA -0.468 44.647 45.100 0.024 0.000 0.971 33 G HN 0.527 nan 8.290 nan 0.000 0.488 34 T N -0.424 114.288 114.554 0.264 0.000 2.903 34 T HA 0.444 4.793 4.350 -0.001 0.000 0.299 34 T C 0.753 175.618 174.700 0.275 0.000 1.093 34 T CA -0.631 61.645 62.100 0.294 0.000 1.002 34 T CB 1.733 70.733 68.868 0.221 0.000 1.127 34 T HN 0.402 nan 8.240 nan 0.000 0.488 35 R N 1.011 121.607 120.500 0.160 0.000 2.300 35 R HA 0.146 4.486 4.340 -0.001 0.000 0.199 35 R C -0.051 176.396 176.300 0.244 0.000 0.920 35 R CA -0.073 56.056 56.100 0.048 0.000 1.046 35 R CB 0.157 30.398 30.300 -0.098 0.000 0.984 35 R HN 0.505 nan 8.270 nan 0.000 0.493 36 D N 1.040 121.586 120.400 0.244 0.000 2.348 36 D HA 0.002 4.641 4.640 -0.001 0.000 0.259 36 D C 1.249 177.684 176.300 0.225 0.000 1.296 36 D CA 0.127 54.248 54.000 0.201 0.000 0.931 36 D CB 0.795 41.671 40.800 0.127 0.000 1.067 36 D HN 0.134 nan 8.370 nan 0.000 0.503 37 R N 2.418 123.047 120.500 0.215 0.000 2.241 37 R HA -0.101 4.239 4.340 -0.001 0.000 0.224 37 R C 1.971 178.229 176.300 -0.069 0.000 1.101 37 R CA 1.640 57.753 56.100 0.022 0.000 0.995 37 R CB -1.159 29.174 30.300 0.056 0.000 0.870 37 R HN 0.579 nan 8.270 nan 0.000 0.463 38 S N -0.335 115.361 115.700 -0.007 0.000 2.575 38 S HA 0.011 4.481 4.470 -0.001 0.000 0.215 38 S C 0.389 174.966 174.600 -0.038 0.000 0.966 38 S CA -0.064 58.117 58.200 -0.031 0.000 0.911 38 S CB -0.136 63.058 63.200 -0.011 0.000 0.780 38 S HN 0.577 nan 8.310 nan 0.000 0.514 39 D N 1.767 122.157 120.400 -0.017 0.000 2.455 39 D HA 0.011 4.651 4.640 -0.001 0.000 0.241 39 D C 0.429 176.672 176.300 -0.095 0.000 1.138 39 D CA 0.193 54.186 54.000 -0.012 0.000 0.877 39 D CB 0.851 41.691 40.800 0.067 0.000 1.187 39 D HN 0.190 nan 8.370 nan 0.000 0.451 40 Q N 2.347 122.032 119.800 -0.192 0.000 2.365 40 Q HA -0.023 4.316 4.340 -0.001 0.000 0.203 40 Q C 0.225 175.912 176.000 -0.522 0.000 0.929 40 Q CA 0.473 56.066 55.803 -0.350 0.000 0.948 40 Q CB -0.036 28.460 28.738 -0.404 0.000 1.043 40 Q HN 0.584 nan 8.270 nan 0.000 0.505 41 H N -0.726 118.333 119.070 -0.019 0.000 2.674 41 H HA 0.205 4.761 4.556 -0.001 0.000 0.274 41 H C 1.487 176.802 175.328 -0.021 0.000 1.121 41 H CA -0.084 55.953 56.048 -0.019 0.000 1.132 41 H CB 0.427 30.185 29.762 -0.006 0.000 1.606 41 H HN 0.182 nan 8.280 nan 0.000 0.558 42 I N -1.928 118.657 120.570 0.026 0.000 3.883 42 I HA 0.174 4.344 4.170 -0.001 0.000 0.326 42 I C -0.337 175.755 176.117 -0.040 0.000 1.283 42 I CA -0.218 61.089 61.300 0.012 0.000 1.161 42 I CB 0.255 38.257 38.000 0.002 0.000 1.012 42 I HN -0.098 nan 8.210 nan 0.000 0.421 43 Q N 3.114 122.877 119.800 -0.061 0.000 2.323 43 Q HA 0.579 4.919 4.340 -0.001 0.000 0.257 43 Q C -1.010 174.955 176.000 -0.059 0.000 1.022 43 Q CA 0.534 56.296 55.803 -0.069 0.000 0.919 43 Q CB 1.164 29.854 28.738 -0.079 0.000 1.220 43 Q HN 0.458 nan 8.270 nan 0.000 0.427 44 L N 1.922 123.111 121.223 -0.058 0.000 2.346 44 L HA 0.514 4.854 4.340 -0.001 0.000 0.276 44 L C -0.306 176.534 176.870 -0.051 0.000 1.006 44 L CA -1.217 53.580 54.840 -0.072 0.000 0.817 44 L CB 1.703 43.702 42.059 -0.101 0.000 1.272 44 L HN 0.389 nan 8.230 nan 0.000 0.421 45 Q N 2.768 122.532 119.800 -0.060 0.000 2.340 45 Q HA 0.550 4.890 4.340 -0.001 0.000 0.259 45 Q C -1.403 174.591 176.000 -0.011 0.000 0.964 45 Q CA -0.300 55.489 55.803 -0.023 0.000 0.900 45 Q CB 1.370 30.086 28.738 -0.037 0.000 1.228 45 Q HN 0.465 nan 8.270 nan 0.000 0.449 46 L N 2.557 123.814 121.223 0.056 0.000 2.379 46 L HA 0.702 5.041 4.340 -0.001 0.000 0.269 46 L C -0.247 176.579 176.870 -0.074 0.000 1.084 46 L CA 0.131 54.991 54.840 0.033 0.000 0.802 46 L CB 1.792 43.953 42.059 0.170 0.000 1.175 46 L HN 0.870 nan 8.230 nan 0.000 0.448 47 S N 0.562 116.122 115.700 -0.234 0.000 2.541 47 S HA 0.890 5.360 4.470 -0.001 0.000 0.271 47 S C -0.935 173.404 174.600 -0.434 0.000 1.133 47 S CA -0.796 57.227 58.200 -0.296 0.000 0.876 47 S CB 1.698 64.905 63.200 0.011 0.000 1.105 47 S HN 0.767 nan 8.310 nan 0.000 0.470 48 A N 1.313 123.852 122.820 -0.469 0.000 2.249 48 A HA 0.649 4.969 4.320 -0.001 0.000 0.314 48 A C 0.858 178.414 177.584 -0.046 0.000 1.290 48 A CA -0.490 51.382 52.037 -0.275 0.000 0.893 48 A CB 0.671 19.592 19.000 -0.132 0.000 1.165 48 A HN 0.969 nan 8.150 nan 0.000 0.530 49 E N 2.214 122.384 120.200 -0.049 0.000 2.016 49 E HA 0.009 4.359 4.350 -0.001 0.000 0.190 49 E C 0.384 176.996 176.600 0.020 0.000 0.985 49 E CA 1.893 58.295 56.400 0.005 0.000 0.802 49 E CB 0.134 29.759 29.700 -0.126 0.000 0.762 49 E HN 0.596 nan 8.360 nan 0.000 0.448 50 S N -1.326 114.381 115.700 0.011 0.000 2.661 50 S HA 0.449 4.919 4.470 -0.001 0.000 0.285 50 S C -1.173 173.482 174.600 0.091 0.000 1.138 50 S CA -0.761 57.469 58.200 0.049 0.000 0.855 50 S CB 1.920 65.143 63.200 0.037 0.000 1.136 50 S HN 0.010 nan 8.310 nan 0.000 0.484 51 V N 2.269 122.267 119.914 0.140 0.000 2.509 51 V HA 0.344 4.464 4.120 -0.001 0.000 0.297 51 V C 1.494 177.734 176.094 0.244 0.000 1.014 51 V CA 1.633 64.057 62.300 0.206 0.000 1.127 51 V CB -0.478 31.510 31.823 0.274 0.000 0.925 51 V HN 1.387 nan 8.190 nan 0.000 0.480 52 G N 4.014 112.901 108.800 0.146 0.000 2.199 52 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.254 52 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.254 52 G C -0.011 174.950 174.900 0.103 0.000 0.982 52 G CA 0.181 45.330 45.100 0.080 0.000 0.632 52 G HN 0.692 nan 8.290 nan 0.000 0.529 53 E N 0.149 120.394 120.200 0.076 0.000 2.158 53 E HA 0.575 4.924 4.350 -0.001 0.000 0.271 53 E C 0.150 176.709 176.600 -0.067 0.000 0.911 53 E CA -0.409 55.995 56.400 0.006 0.000 0.767 53 E CB 2.612 32.281 29.700 -0.052 0.000 1.120 53 E HN 0.785 nan 8.360 nan 0.000 0.405 54 V N 0.119 120.009 119.914 -0.041 0.000 3.141 54 V HA 0.585 4.705 4.120 -0.001 0.000 0.312 54 V C -1.342 174.696 176.094 -0.094 0.000 1.157 54 V CA -0.890 61.353 62.300 -0.094 0.000 1.041 54 V CB 1.210 33.037 31.823 0.008 0.000 1.071 54 V HN 0.514 nan 8.190 nan 0.000 0.441 55 Y N 1.020 121.363 120.300 0.071 0.000 2.409 55 Y HA 0.772 5.322 4.550 -0.001 0.000 0.339 55 Y C 0.064 175.996 175.900 0.053 0.000 1.033 55 Y CA -1.073 57.121 58.100 0.156 0.000 1.094 55 Y CB 2.030 40.625 38.460 0.224 0.000 1.210 55 Y HN 0.557 nan 8.280 nan 0.000 0.456 56 I N 3.654 124.353 120.570 0.214 0.000 2.466 56 I HA 0.314 4.484 4.170 -0.001 0.000 0.279 56 I C -0.622 175.450 176.117 -0.075 0.000 1.033 56 I CA -0.653 60.626 61.300 -0.036 0.000 1.123 56 I CB 1.171 39.021 38.000 -0.250 0.000 1.237 56 I HN 0.410 nan 8.210 nan 0.000 0.460 57 K N 4.252 124.551 120.400 -0.168 0.000 2.207 57 K HA 0.435 4.755 4.320 -0.001 0.000 0.255 57 K C -0.095 176.367 176.600 -0.231 0.000 0.941 57 K CA -0.433 55.645 56.287 -0.349 0.000 0.825 57 K CB 1.921 34.056 32.500 -0.608 0.000 1.119 57 K HN 0.521 nan 8.250 nan 0.000 0.430 58 S N 2.244 117.815 115.700 -0.216 0.000 2.488 58 S HA -0.004 4.466 4.470 -0.001 0.000 0.278 58 S C 1.190 175.722 174.600 -0.113 0.000 1.259 58 S CA 0.016 58.144 58.200 -0.121 0.000 1.061 58 S CB 0.641 63.798 63.200 -0.072 0.000 0.910 58 S HN 0.735 nan 8.310 nan 0.000 0.491 59 T N 2.099 116.603 114.554 -0.082 0.000 2.904 59 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 59 T C 1.443 176.112 174.700 -0.051 0.000 1.059 59 T CA 1.167 63.224 62.100 -0.072 0.000 1.137 59 T CB -0.374 68.457 68.868 -0.061 0.000 0.879 59 T HN 0.652 nan 8.240 nan 0.000 0.467 60 E N 1.966 122.148 120.200 -0.030 0.000 2.028 60 E HA -0.088 4.262 4.350 -0.001 0.000 0.190 60 E C 2.391 179.009 176.600 0.031 0.000 0.984 60 E CA 2.058 58.455 56.400 -0.005 0.000 0.800 60 E CB -0.538 29.163 29.700 0.002 0.000 0.758 60 E HN 0.738 nan 8.360 nan 0.000 0.448 61 T N -4.357 110.224 114.554 0.046 0.000 3.015 61 T HA 0.301 4.651 4.350 -0.001 0.000 0.250 61 T C 1.538 176.226 174.700 -0.020 0.000 1.057 61 T CA 0.703 62.821 62.100 0.028 0.000 1.066 61 T CB 0.378 69.268 68.868 0.037 0.000 0.959 61 T HN 0.349 nan 8.240 nan 0.000 0.488 62 G N 1.240 109.997 108.800 -0.072 0.000 2.179 62 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.260 62 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.260 62 G C -0.111 174.667 174.900 -0.203 0.000 0.977 62 G CA 0.130 45.148 45.100 -0.137 0.000 0.641 62 G HN 0.702 nan 8.290 nan 0.000 0.533 63 Q N -0.500 119.224 119.800 -0.128 0.000 2.352 63 Q HA 0.501 4.840 4.340 -0.001 0.000 0.260 63 Q C -0.494 175.401 176.000 -0.175 0.000 0.976 63 Q CA -0.177 55.589 55.803 -0.062 0.000 0.881 63 Q CB 0.616 29.352 28.738 -0.003 0.000 1.235 63 Q HN 0.427 nan 8.270 nan 0.000 0.419 64 Y N 1.054 121.335 120.300 -0.032 0.000 2.323 64 Y HA 0.216 4.765 4.550 -0.001 0.000 0.331 64 Y C 0.050 175.917 175.900 -0.055 0.000 1.092 64 Y CA -0.818 57.270 58.100 -0.021 0.000 1.150 64 Y CB 0.676 39.139 38.460 0.005 0.000 1.200 64 Y HN 0.508 nan 8.280 nan 0.000 0.472 65 L N 3.300 124.576 121.223 0.089 0.000 2.453 65 L HA 0.539 4.879 4.340 -0.001 0.000 0.272 65 L C -0.160 176.786 176.870 0.127 0.000 1.182 65 L CA 0.374 55.211 54.840 -0.005 0.000 0.858 65 L CB -0.162 41.806 42.059 -0.152 0.000 1.120 65 L HN 0.763 nan 8.230 nan 0.000 0.474 66 A N 6.036 128.810 122.820 -0.077 0.000 2.609 66 A HA 0.713 5.033 4.320 -0.001 0.000 0.291 66 A C -1.299 176.276 177.584 -0.015 0.000 1.096 66 A CA -0.665 51.311 52.037 -0.102 0.000 0.684 66 A CB 1.358 19.984 19.000 -0.624 0.000 1.282 66 A HN 0.739 nan 8.150 nan 0.000 0.412 67 M N 2.360 122.091 119.600 0.217 0.000 2.204 67 M HA 0.411 4.890 4.480 -0.001 0.000 0.293 67 M C -1.072 175.502 176.300 0.456 0.000 0.994 67 M CA -0.589 54.931 55.300 0.367 0.000 0.925 67 M CB 1.283 34.131 32.600 0.413 0.000 1.577 67 M HN 0.983 nan 8.290 nan 0.000 0.439 68 D N 2.107 122.794 120.400 0.479 0.000 2.393 68 D HA 0.042 4.682 4.640 -0.001 0.000 0.246 68 D C 0.822 177.303 176.300 0.302 0.000 1.275 68 D CA -0.118 54.093 54.000 0.352 0.000 0.979 68 D CB 0.398 41.278 40.800 0.133 0.000 1.101 68 D HN 0.597 nan 8.370 nan 0.000 0.505 69 T N -1.552 113.153 114.554 0.252 0.000 2.849 69 T HA -0.160 4.189 4.350 -0.001 0.000 0.270 69 T C 0.675 175.487 174.700 0.186 0.000 1.066 69 T CA 1.408 63.660 62.100 0.253 0.000 1.130 69 T CB -0.473 68.504 68.868 0.181 0.000 0.864 69 T HN 0.356 nan 8.240 nan 0.000 0.481 70 D N -0.257 120.197 120.400 0.091 0.000 2.325 70 D HA 0.262 4.901 4.640 -0.001 0.000 0.225 70 D C 1.420 177.584 176.300 -0.225 0.000 1.096 70 D CA 0.699 54.695 54.000 -0.006 0.000 0.844 70 D CB 0.016 40.804 40.800 -0.019 0.000 0.925 70 D HN 0.560 nan 8.370 nan 0.000 0.513 71 G N 0.992 109.644 108.800 -0.247 0.000 2.143 71 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.249 71 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.249 71 G C 0.243 175.022 174.900 -0.202 0.000 0.981 71 G CA -0.214 44.563 45.100 -0.539 0.000 0.665 71 G HN 0.333 nan 8.290 nan 0.000 0.528 72 L N 0.903 122.104 121.223 -0.037 0.000 2.305 72 L HA 0.503 4.842 4.340 -0.001 0.000 0.281 72 L C 0.880 177.861 176.870 0.184 0.000 1.085 72 L CA -0.992 53.870 54.840 0.037 0.000 0.813 72 L CB 1.579 43.656 42.059 0.029 0.000 1.157 72 L HN -0.061 nan 8.230 nan 0.000 0.436 73 V N 4.282 124.287 119.914 0.152 0.000 2.530 73 V HA 0.230 4.350 4.120 -0.001 0.000 0.282 73 V C -0.383 175.853 176.094 0.237 0.000 1.048 73 V CA -0.112 62.297 62.300 0.182 0.000 0.997 73 V CB 0.689 32.566 31.823 0.092 0.000 0.987 73 V HN 0.652 nan 8.190 nan 0.000 0.477 74 Y N 1.935 122.287 120.300 0.087 0.000 2.655 74 Y HA 0.831 5.381 4.550 -0.001 0.000 0.336 74 Y C 0.002 175.951 175.900 0.082 0.000 1.154 74 Y CA -1.468 56.670 58.100 0.064 0.000 1.055 74 Y CB 1.491 39.985 38.460 0.057 0.000 1.295 74 Y HN 0.633 nan 8.280 nan 0.000 0.465 75 G N 1.056 109.907 108.800 0.085 0.000 2.347 75 G HA2 0.445 4.404 3.960 -0.001 0.000 0.314 75 G HA3 0.445 4.404 3.960 -0.001 0.000 0.314 75 G C -1.149 173.837 174.900 0.143 0.000 1.126 75 G CA -0.551 44.557 45.100 0.013 0.000 0.929 75 G HN 0.707 nan 8.290 nan 0.000 0.441 76 S N 1.543 117.277 115.700 0.057 0.000 2.489 76 S HA 0.223 4.692 4.470 -0.001 0.000 0.291 76 S C 1.203 175.932 174.600 0.215 0.000 1.151 76 S CA -0.691 57.637 58.200 0.214 0.000 1.082 76 S CB 1.318 64.620 63.200 0.170 0.000 1.019 76 S HN 0.562 nan 8.310 nan 0.000 0.492 77 Q N 1.932 121.841 119.800 0.182 0.000 2.297 77 Q HA 0.023 4.362 4.340 -0.001 0.000 0.204 77 Q C 0.801 176.902 176.000 0.169 0.000 0.962 77 Q CA 0.863 56.759 55.803 0.155 0.000 0.879 77 Q CB -0.251 28.547 28.738 0.100 0.000 0.947 77 Q HN 0.866 nan 8.270 nan 0.000 0.462 78 T N -1.195 113.419 114.554 0.101 0.000 2.893 78 T HA 0.524 4.874 4.350 -0.001 0.000 0.291 78 T C -2.917 171.632 174.700 -0.252 0.000 1.028 78 T CA -2.323 59.751 62.100 -0.042 0.000 0.995 78 T CB 2.666 71.512 68.868 -0.036 0.000 1.051 78 T HN -0.208 nan 8.240 nan 0.000 0.470 79 P HA 0.363 nan 4.420 nan 0.000 0.281 79 P C -1.121 176.022 177.300 -0.262 0.000 1.252 79 P CA -0.241 62.409 63.100 -0.750 0.000 0.778 79 P CB 0.498 31.527 31.700 -1.118 0.000 0.895 80 N N 0.007 118.647 118.700 -0.099 0.000 2.972 80 N HA 0.109 4.849 4.740 -0.001 0.000 0.262 80 N C 0.794 176.307 175.510 0.004 0.000 1.478 80 N CA -0.944 52.092 53.050 -0.024 0.000 0.841 80 N CB 0.289 38.777 38.487 0.002 0.000 1.512 80 N HN 0.349 nan 8.380 nan 0.000 0.548 81 E N -0.624 119.563 120.200 -0.020 0.000 2.333 81 E HA -0.247 4.102 4.350 -0.001 0.000 0.200 81 E C 0.176 176.712 176.600 -0.107 0.000 1.010 81 E CA 1.356 57.715 56.400 -0.067 0.000 0.841 81 E CB -0.269 29.382 29.700 -0.081 0.000 0.757 81 E HN 0.701 nan 8.360 nan 0.000 0.508 82 E N -0.414 119.760 120.200 -0.045 0.000 2.481 82 E HA -0.006 4.344 4.350 -0.001 0.000 0.195 82 E C 1.216 177.736 176.600 -0.134 0.000 1.047 82 E CA 0.337 56.712 56.400 -0.042 0.000 0.867 82 E CB 0.191 29.975 29.700 0.141 0.000 0.858 82 E HN 0.386 nan 8.360 nan 0.000 0.513 83 C N 0.588 119.840 119.300 -0.080 0.000 2.696 83 C HA 0.221 4.681 4.460 -0.001 0.000 0.264 83 C C 0.987 175.928 174.990 -0.081 0.000 1.288 83 C CA -0.448 58.603 59.018 0.056 0.000 1.717 83 C CB -0.618 27.263 27.740 0.235 0.000 1.893 83 C HN 0.232 nan 8.230 nan 0.000 0.577 84 L N 0.932 121.925 121.223 -0.383 0.000 2.326 84 L HA 0.478 4.818 4.340 -0.001 0.000 0.278 84 L C -0.657 175.839 176.870 -0.623 0.000 1.092 84 L CA 0.172 54.738 54.840 -0.457 0.000 0.810 84 L CB 0.565 42.376 42.059 -0.413 0.000 1.153 84 L HN 0.108 nan 8.230 nan 0.000 0.439 85 F N 2.339 122.248 119.950 -0.069 0.000 2.576 85 F HA 0.481 5.007 4.527 -0.000 0.000 0.313 85 F C -0.291 175.546 175.800 0.062 0.000 1.078 85 F CA -0.725 57.305 58.000 0.049 0.000 0.921 85 F CB 1.631 40.731 39.000 0.168 0.000 1.232 85 F HN 0.128 nan 8.300 nan 0.000 0.459 86 L N 2.257 123.628 121.223 0.246 0.000 2.282 86 L HA 0.324 4.664 4.340 -0.001 0.000 0.287 86 L C 0.057 177.004 176.870 0.128 0.000 1.075 86 L CA -0.251 54.680 54.840 0.151 0.000 0.839 86 L CB 0.708 42.827 42.059 0.100 0.000 1.219 86 L HN 0.640 nan 8.230 nan 0.000 0.434 87 E N 5.152 125.398 120.200 0.077 0.000 2.152 87 E HA 0.270 4.620 4.350 -0.001 0.000 0.285 87 E C -0.716 175.805 176.600 -0.131 0.000 1.043 87 E CA -0.576 55.733 56.400 -0.151 0.000 0.839 87 E CB 0.652 30.368 29.700 0.026 0.000 1.069 87 E HN 0.437 nan 8.360 nan 0.000 0.399 88 R N 3.074 123.478 120.500 -0.161 0.000 2.867 88 R HA 0.384 4.724 4.340 -0.001 0.000 0.268 88 R C -0.738 175.538 176.300 -0.041 0.000 1.014 88 R CA -1.136 54.925 56.100 -0.065 0.000 0.946 88 R CB 1.035 31.367 30.300 0.054 0.000 1.208 88 R HN 0.529 nan 8.270 nan 0.000 0.477 89 L N 1.109 122.325 121.223 -0.012 0.000 2.417 89 L HA 0.330 4.669 4.340 -0.001 0.000 0.268 89 L C -0.352 176.574 176.870 0.094 0.000 1.158 89 L CA 0.322 55.177 54.840 0.025 0.000 0.819 89 L CB 0.647 42.709 42.059 0.006 0.000 1.112 89 L HN 0.568 nan 8.230 nan 0.000 0.458 90 E N 2.404 122.689 120.200 0.141 0.000 2.292 90 E HA 0.316 4.666 4.350 -0.001 0.000 0.272 90 E C -0.757 175.983 176.600 0.234 0.000 0.881 90 E CA -0.274 56.241 56.400 0.191 0.000 0.754 90 E CB 1.161 30.985 29.700 0.207 0.000 1.201 90 E HN 0.612 nan 8.360 nan 0.000 0.425 91 E N 2.800 123.110 120.200 0.182 0.000 2.539 91 E HA -0.334 4.016 4.350 -0.001 0.000 0.253 91 E C -0.681 176.010 176.600 0.153 0.000 1.145 91 E CA 0.799 57.307 56.400 0.181 0.000 0.738 91 E CB -1.546 28.320 29.700 0.278 0.000 1.308 91 E HN 0.803 nan 8.360 nan 0.000 0.409 92 N N -2.013 116.754 118.700 0.111 0.000 2.693 92 N HA -0.283 4.457 4.740 -0.001 0.000 0.249 92 N C 0.310 175.883 175.510 0.105 0.000 1.119 92 N CA 1.606 54.703 53.050 0.078 0.000 0.717 92 N CB -0.831 37.684 38.487 0.046 0.000 1.071 92 N HN 0.634 nan 8.380 nan 0.000 0.555 93 H N -2.751 116.284 119.070 -0.059 0.000 2.040 93 H HA 0.238 4.793 4.556 -0.001 0.000 0.152 93 H C -0.424 174.762 175.328 -0.237 0.000 0.955 93 H CA 0.228 56.144 56.048 -0.221 0.000 0.849 93 H CB 0.288 29.786 29.762 -0.440 0.000 0.800 93 H HN 0.166 nan 8.280 nan 0.000 0.375 94 Y N 0.905 121.195 120.300 -0.017 0.000 2.392 94 Y HA 0.416 4.965 4.550 -0.001 0.000 0.323 94 Y C 0.102 175.996 175.900 -0.010 0.000 1.291 94 Y CA -0.721 57.347 58.100 -0.053 0.000 1.345 94 Y CB 0.522 38.996 38.460 0.023 0.000 1.320 94 Y HN 0.151 nan 8.280 nan 0.000 0.518 95 N N -0.068 118.775 118.700 0.238 0.000 2.400 95 N HA 0.420 5.160 4.740 -0.001 0.000 0.288 95 N C -0.998 174.575 175.510 0.104 0.000 1.024 95 N CA -0.679 52.424 53.050 0.088 0.000 0.894 95 N CB 1.534 40.085 38.487 0.106 0.000 1.173 95 N HN 0.629 nan 8.380 nan 0.000 0.487 96 T N -1.254 113.239 114.554 -0.101 0.000 2.887 96 T HA 0.600 4.949 4.350 -0.001 0.000 0.288 96 T C -1.155 173.379 174.700 -0.277 0.000 1.021 96 T CA -0.612 61.512 62.100 0.040 0.000 1.000 96 T CB 0.797 69.776 68.868 0.186 0.000 1.034 96 T HN 0.279 nan 8.240 nan 0.000 0.467 97 Y N 1.296 121.789 120.300 0.321 0.000 2.363 97 Y HA 0.536 5.086 4.550 -0.001 0.000 0.325 97 Y C -0.060 176.058 175.900 0.363 0.000 0.984 97 Y CA -1.147 57.093 58.100 0.234 0.000 1.248 97 Y CB 1.145 39.562 38.460 -0.072 0.000 1.116 97 Y HN 0.582 nan 8.280 nan 0.000 0.470 98 I N 2.428 123.217 120.570 0.364 0.000 2.331 98 I HA 0.170 4.340 4.170 -0.001 0.000 0.292 98 I C 0.468 176.726 176.117 0.235 0.000 0.998 98 I CA -0.685 60.687 61.300 0.119 0.000 1.267 98 I CB 1.479 39.377 38.000 -0.171 0.000 1.386 98 I HN 0.534 nan 8.210 nan 0.000 0.476 99 S N 6.256 122.088 115.700 0.219 0.000 2.546 99 S HA -0.051 4.418 4.470 -0.001 0.000 0.290 99 S C 1.240 175.755 174.600 -0.141 0.000 1.262 99 S CA 0.031 58.225 58.200 -0.010 0.000 1.083 99 S CB 0.358 63.682 63.200 0.208 0.000 0.859 99 S HN 0.761 nan 8.310 nan 0.000 0.495 100 K N 3.944 124.175 120.400 -0.282 0.000 2.057 100 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 100 K C 2.009 178.455 176.600 -0.256 0.000 1.050 100 K CA 1.502 57.657 56.287 -0.219 0.000 0.935 100 K CB -0.248 32.117 32.500 -0.224 0.000 0.715 100 K HN 0.587 nan 8.250 nan 0.000 0.439 101 K N 0.491 120.687 120.400 -0.341 0.000 2.063 101 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 101 K C 0.991 177.180 176.600 -0.685 0.000 1.048 101 K CA 1.655 57.643 56.287 -0.498 0.000 0.928 101 K CB -0.088 32.071 32.500 -0.568 0.000 0.713 101 K HN 0.362 nan 8.250 nan 0.000 0.442 102 H N -0.943 117.972 119.070 -0.259 0.000 2.488 102 H HA 0.357 4.913 4.556 -0.001 0.000 0.294 102 H C 1.089 176.170 175.328 -0.412 0.000 1.088 102 H CA 0.438 56.213 56.048 -0.454 0.000 1.086 102 H CB 0.450 29.795 29.762 -0.694 0.000 1.569 102 H HN 0.269 nan 8.280 nan 0.000 0.548 103 A N 1.714 124.407 122.820 -0.212 0.000 1.948 103 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 103 A C 2.359 179.844 177.584 -0.165 0.000 1.177 103 A CA 1.793 53.728 52.037 -0.170 0.000 0.636 103 A CB -0.094 18.832 19.000 -0.123 0.000 0.815 103 A HN 0.462 nan 8.150 nan 0.000 0.449 104 E N 0.743 120.841 120.200 -0.170 0.000 2.265 104 E HA -0.200 4.150 4.350 -0.001 0.000 0.196 104 E C 1.213 177.731 176.600 -0.136 0.000 0.996 104 E CA 1.555 57.879 56.400 -0.127 0.000 0.832 104 E CB -0.384 29.246 29.700 -0.116 0.000 0.756 104 E HN 0.680 nan 8.360 nan 0.000 0.491 105 K N 0.260 120.506 120.400 -0.256 0.000 2.404 105 K HA 0.078 4.397 4.320 -0.001 0.000 0.194 105 K C -0.216 176.328 176.600 -0.095 0.000 1.023 105 K CA 0.076 56.212 56.287 -0.252 0.000 1.094 105 K CB 0.104 32.215 32.500 -0.648 0.000 0.841 105 K HN -0.043 nan 8.250 nan 0.000 0.523 106 N N 0.571 119.181 118.700 -0.150 0.000 2.738 106 N HA -0.152 4.588 4.740 -0.001 0.000 0.249 106 N C -1.621 173.798 175.510 -0.152 0.000 1.047 106 N CA 0.760 53.666 53.050 -0.240 0.000 0.707 106 N CB -1.220 37.239 38.487 -0.046 0.000 0.937 106 N HN 0.237 nan 8.380 nan 0.000 0.545 107 W N 0.693 121.825 121.300 -0.279 0.000 2.331 107 W HA 0.502 5.162 4.660 -0.001 0.000 0.306 107 W C 0.571 176.999 176.519 -0.151 0.000 1.162 107 W CA -0.534 56.743 57.345 -0.114 0.000 1.232 107 W CB -0.305 29.153 29.460 -0.003 0.000 1.235 107 W HN -0.012 nan 8.180 nan 0.000 0.479 108 F N 0.962 121.067 119.950 0.258 0.000 2.557 108 F HA 0.560 5.087 4.527 -0.000 0.000 0.336 108 F C 0.308 176.231 175.800 0.205 0.000 1.058 108 F CA -1.468 56.661 58.000 0.216 0.000 0.988 108 F CB 0.391 39.450 39.000 0.099 0.000 1.275 108 F HN -0.288 nan 8.300 nan 0.000 0.488 109 V N 0.970 121.155 119.914 0.452 0.000 2.498 109 V HA 0.716 4.835 4.120 -0.001 0.000 0.279 109 V C 0.247 176.569 176.094 0.380 0.000 1.048 109 V CA -0.166 62.298 62.300 0.273 0.000 0.967 109 V CB 0.638 32.472 31.823 0.017 0.000 0.988 109 V HN 0.885 nan 8.190 nan 0.000 0.473 110 G N 4.268 113.220 108.800 0.254 0.000 2.732 110 G HA2 0.632 4.592 3.960 -0.001 0.000 0.296 110 G HA3 0.632 4.592 3.960 -0.001 0.000 0.296 110 G C -1.726 173.206 174.900 0.053 0.000 1.448 110 G CA -0.724 44.466 45.100 0.150 0.000 0.911 110 G HN 0.571 nan 8.290 nan 0.000 0.528 111 L N 1.261 122.452 121.223 -0.052 0.000 2.329 111 L HA 0.518 4.858 4.340 -0.001 0.000 0.279 111 L C 0.448 177.217 176.870 -0.168 0.000 1.014 111 L CA -0.956 53.820 54.840 -0.107 0.000 0.814 111 L CB 2.205 44.199 42.059 -0.107 0.000 1.257 111 L HN 0.383 nan 8.230 nan 0.000 0.424 112 K N 1.441 121.743 120.400 -0.165 0.000 2.102 112 K HA 0.215 4.535 4.320 -0.001 0.000 0.244 112 K C 0.637 177.155 176.600 -0.136 0.000 1.021 112 K CA -0.535 55.666 56.287 -0.144 0.000 0.913 112 K CB 1.035 33.464 32.500 -0.118 0.000 1.062 112 K HN 0.410 nan 8.250 nan 0.000 0.485 113 K N 0.904 121.257 120.400 -0.078 0.000 2.280 113 K HA -0.164 4.155 4.320 -0.001 0.000 0.202 113 K C 1.211 177.852 176.600 0.067 0.000 1.047 113 K CA 1.591 57.879 56.287 0.001 0.000 0.942 113 K CB -0.179 32.310 32.500 -0.018 0.000 0.739 113 K HN 0.496 nan 8.250 nan 0.000 0.457 114 N N -0.355 118.318 118.700 -0.046 0.000 2.398 114 N HA 0.010 4.749 4.740 -0.001 0.000 0.188 114 N C 0.933 176.320 175.510 -0.205 0.000 1.122 114 N CA 0.830 53.850 53.050 -0.049 0.000 0.866 114 N CB 0.504 38.963 38.487 -0.046 0.000 0.970 114 N HN 0.190 nan 8.380 nan 0.000 0.462 115 G N -0.695 107.765 108.800 -0.566 0.000 2.175 115 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.244 115 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.244 115 G C -0.046 174.613 174.900 -0.402 0.000 0.982 115 G CA 0.354 44.879 45.100 -0.959 0.000 0.641 115 G HN 0.873 nan 8.290 nan 0.000 0.527 116 S N -0.705 114.847 115.700 -0.247 0.000 2.541 116 S HA 0.672 5.142 4.470 -0.001 0.000 0.283 116 S C 0.703 175.234 174.600 -0.116 0.000 1.196 116 S CA -0.268 57.847 58.200 -0.141 0.000 1.062 116 S CB 1.952 65.095 63.200 -0.096 0.000 1.009 116 S HN 0.763 nan 8.310 nan 0.000 0.502 117 C N 2.785 122.042 119.300 -0.071 0.000 2.700 117 C HA 0.322 4.782 4.460 -0.001 0.000 0.397 117 C C 1.075 176.035 174.990 -0.049 0.000 1.301 117 C CA -0.343 58.651 59.018 -0.041 0.000 2.219 117 C CB -0.451 27.282 27.740 -0.011 0.000 2.699 117 C HN 0.853 nan 8.230 nan 0.000 0.669 118 K N 0.896 121.272 120.400 -0.040 0.000 2.098 118 K HA 0.442 4.761 4.320 -0.001 0.000 0.258 118 K C -0.019 176.538 176.600 -0.071 0.000 0.973 118 K CA -0.496 55.755 56.287 -0.060 0.000 0.898 118 K CB 0.916 33.377 32.500 -0.064 0.000 1.057 118 K HN 0.563 nan 8.250 nan 0.000 0.447 119 R N 0.390 120.819 120.500 -0.117 0.000 2.410 119 R HA 0.080 4.419 4.340 -0.001 0.000 0.288 119 R C 1.284 177.393 176.300 -0.319 0.000 1.051 119 R CA 0.238 56.217 56.100 -0.202 0.000 1.021 119 R CB 0.783 30.955 30.300 -0.212 0.000 1.032 119 R HN 0.890 nan 8.270 nan 0.000 0.481 120 G N 4.656 113.132 108.800 -0.539 0.000 2.732 120 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.222 120 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.222 120 G C -1.048 173.297 174.900 -0.924 0.000 1.203 120 G CA 0.709 45.278 45.100 -0.887 0.000 0.780 120 G HN 0.599 nan 8.290 nan 0.000 0.621 121 P HA -0.033 nan 4.420 nan 0.000 0.222 121 P C 1.724 178.985 177.300 -0.066 0.000 1.147 121 P CA 0.809 63.710 63.100 -0.332 0.000 0.790 121 P CB 0.042 31.621 31.700 -0.201 0.000 0.780 122 R N -0.597 119.835 120.500 -0.113 0.000 2.275 122 R HA 0.078 4.417 4.340 -0.001 0.000 0.199 122 R C 1.073 177.392 176.300 0.032 0.000 0.989 122 R CA 0.654 56.748 56.100 -0.011 0.000 1.016 122 R CB -1.162 29.102 30.300 -0.060 0.000 0.918 122 R HN 0.316 nan 8.270 nan 0.000 0.473 123 T N 0.149 114.729 114.554 0.044 0.000 2.922 123 T HA 0.399 4.749 4.350 -0.001 0.000 0.285 123 T C 0.025 174.855 174.700 0.215 0.000 1.005 123 T CA -0.585 61.542 62.100 0.045 0.000 1.061 123 T CB 1.453 70.434 68.868 0.188 0.000 1.007 123 T HN 0.419 nan 8.240 nan 0.000 0.502 124 H N -0.293 118.834 119.070 0.096 0.000 3.024 124 H HA 0.216 4.772 4.556 -0.001 0.000 0.324 124 H C -1.674 173.613 175.328 -0.069 0.000 1.347 124 H CA -1.010 55.126 56.048 0.146 0.000 1.182 124 H CB 0.016 29.876 29.762 0.164 0.000 1.889 124 H HN 0.540 nan 8.280 nan 0.000 0.528 125 Y N 0.778 121.228 120.300 0.249 0.000 2.811 125 Y HA 0.233 4.782 4.550 -0.001 0.000 0.334 125 Y C 1.800 177.755 175.900 0.092 0.000 1.247 125 Y CA 2.806 60.940 58.100 0.056 0.000 1.526 125 Y CB 0.269 38.840 38.460 0.184 0.000 1.284 125 Y HN 1.065 nan 8.280 nan 0.000 0.586 126 G N 1.773 110.666 108.800 0.155 0.000 2.218 126 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.216 126 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.216 126 G C 0.062 174.950 174.900 -0.021 0.000 0.994 126 G CA -0.298 44.860 45.100 0.096 0.000 0.637 126 G HN 0.544 nan 8.290 nan 0.000 0.505 127 Q N 0.141 119.848 119.800 -0.156 0.000 2.260 127 Q HA 0.527 4.866 4.340 -0.001 0.000 0.242 127 Q C 0.874 176.711 176.000 -0.273 0.000 0.932 127 Q CA -0.651 55.000 55.803 -0.252 0.000 0.891 127 Q CB 0.930 29.411 28.738 -0.428 0.000 1.222 127 Q HN 0.003 nan 8.270 nan 0.000 0.453 128 K N 0.892 121.139 120.400 -0.255 0.000 2.228 128 K HA -0.009 4.310 4.320 -0.001 0.000 0.202 128 K C 1.694 178.064 176.600 -0.383 0.000 1.051 128 K CA 0.876 56.979 56.287 -0.307 0.000 0.960 128 K CB -0.385 31.972 32.500 -0.238 0.000 0.743 128 K HN 0.679 nan 8.250 nan 0.000 0.458 129 A N 1.885 124.501 122.820 -0.339 0.000 1.978 129 A HA -0.137 4.183 4.320 -0.001 0.000 0.220 129 A C 2.037 179.365 177.584 -0.427 0.000 1.170 129 A CA 1.513 53.341 52.037 -0.348 0.000 0.636 129 A CB -0.727 18.119 19.000 -0.256 0.000 0.810 129 A HN 0.452 nan 8.150 nan 0.000 0.448 130 I N -3.033 117.288 120.570 -0.415 0.000 3.728 130 I HA 0.264 4.434 4.170 -0.001 0.000 0.307 130 I C -0.129 175.779 176.117 -0.347 0.000 1.276 130 I CA -0.185 60.913 61.300 -0.336 0.000 1.285 130 I CB -0.147 37.535 38.000 -0.530 0.000 1.038 130 I HN 0.004 nan 8.210 nan 0.000 0.445 131 L N 2.028 122.925 121.223 -0.544 0.000 2.313 131 L HA 0.417 4.757 4.340 -0.001 0.000 0.282 131 L C -0.879 175.669 176.870 -0.537 0.000 1.092 131 L CA -0.021 54.511 54.840 -0.513 0.000 0.831 131 L CB 0.313 41.818 42.059 -0.923 0.000 1.159 131 L HN 0.019 nan 8.230 nan 0.000 0.442 132 F N 3.270 123.271 119.950 0.085 0.000 2.561 132 F HA 0.618 5.145 4.527 -0.001 0.000 0.321 132 F C -0.166 175.821 175.800 0.311 0.000 1.065 132 F CA -0.654 57.465 58.000 0.198 0.000 0.934 132 F CB 1.934 41.085 39.000 0.251 0.000 1.215 132 F HN 0.185 nan 8.300 nan 0.000 0.471 133 L N 4.035 125.577 121.223 0.532 0.000 2.372 133 L HA 0.457 4.797 4.340 -0.001 0.000 0.274 133 L C -2.607 174.463 176.870 0.332 0.000 0.988 133 L CA -1.973 53.083 54.840 0.361 0.000 0.833 133 L CB 2.325 44.581 42.059 0.327 0.000 1.236 133 L HN 0.258 nan 8.230 nan 0.000 0.410 134 P HA 0.309 nan 4.420 nan 0.000 0.287 134 P C -1.022 176.351 177.300 0.122 0.000 1.307 134 P CA -0.117 63.091 63.100 0.181 0.000 0.777 134 P CB 0.776 32.561 31.700 0.143 0.000 0.883 135 L N 5.819 127.120 121.223 0.131 0.000 2.330 135 L HA 0.585 4.925 4.340 -0.001 0.000 0.271 135 L C -2.213 174.677 176.870 0.033 0.000 1.013 135 L CA -2.918 51.966 54.840 0.074 0.000 0.816 135 L CB 1.638 43.752 42.059 0.090 0.000 1.287 135 L HN 0.109 nan 8.230 nan 0.000 0.435 136 P HA 0.096 nan 4.420 nan 0.000 0.275 136 P C -0.314 176.966 177.300 -0.034 0.000 1.228 136 P CA -0.346 62.747 63.100 -0.011 0.000 0.786 136 P CB 0.838 32.529 31.700 -0.014 0.000 0.927 137 V N 0.000 119.888 119.914 -0.044 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.256 62.300 -0.073 0.000 1.235 137 V CB 0.000 31.780 31.823 -0.071 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556