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 3ldz_1_C DATA FIRST_RESID 4 DATA SEQUENCE FATNPFDQDV EKATSEMNTA EDWGLILDIC DKVGQSRTGP KDCLRSIMRR DATA SEQUENCE VNHKDPHVAM QALTLLGACV SNCGKIFHLE VCSRDFASEV SNVLNKGHPK DATA SEQUENCE VCEKLKALMV EWTDEFKNDP QLSLISAMIK NLKEQGVTFP 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.807 175.800 0.012 0.000 0.967 4 F CA 0.000 58.007 58.000 0.011 0.000 1.383 4 F CB 0.000 39.006 39.000 0.010 0.000 1.145 5 A N 1.436 124.349 122.820 0.154 0.000 2.330 5 A HA 0.780 5.099 4.320 -0.001 0.000 0.327 5 A C -0.315 177.326 177.584 0.094 0.000 1.155 5 A CA -0.856 51.240 52.037 0.098 0.000 0.803 5 A CB 1.572 20.607 19.000 0.058 0.000 1.208 5 A HN 0.657 nan 8.150 nan 0.000 0.477 6 T N 1.645 116.244 114.554 0.074 0.000 2.869 6 T HA 0.151 4.500 4.350 -0.001 0.000 0.295 6 T C 0.391 175.130 174.700 0.065 0.000 0.987 6 T CA -0.456 61.682 62.100 0.064 0.000 1.109 6 T CB -0.175 68.723 68.868 0.049 0.000 0.932 6 T HN 0.690 nan 8.240 nan 0.000 0.518 7 N N 5.651 124.400 118.700 0.082 0.000 2.440 7 N HA 0.061 4.800 4.740 -0.001 0.000 0.265 7 N C -1.279 174.288 175.510 0.095 0.000 1.239 7 N CA -1.675 51.444 53.050 0.115 0.000 0.909 7 N CB 1.390 39.962 38.487 0.142 0.000 1.066 7 N HN 0.471 nan 8.380 nan 0.000 0.474 8 P HA -0.080 nan 4.420 nan 0.000 0.228 8 P C 0.752 177.913 177.300 -0.232 0.000 1.151 8 P CA 1.045 64.084 63.100 -0.103 0.000 0.770 8 P CB 0.013 31.602 31.700 -0.185 0.000 0.786 9 F N 0.294 120.263 119.950 0.032 0.000 2.619 9 F HA 0.024 4.550 4.527 -0.001 0.000 0.293 9 F C 2.015 177.832 175.800 0.029 0.000 1.119 9 F CA 0.505 58.525 58.000 0.033 0.000 1.445 9 F CB -0.662 38.367 39.000 0.047 0.000 1.119 9 F HN -0.184 nan 8.300 nan 0.000 0.573 10 D N 0.421 120.922 120.400 0.169 0.000 2.157 10 D HA -0.271 4.368 4.640 -0.001 0.000 0.191 10 D C 2.143 178.485 176.300 0.070 0.000 1.004 10 D CA 1.438 55.504 54.000 0.110 0.000 0.854 10 D CB -0.436 40.415 40.800 0.085 0.000 0.936 10 D HN 0.320 nan 8.370 nan 0.000 0.446 11 Q N 0.126 119.950 119.800 0.039 0.000 2.020 11 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 11 Q C 1.581 177.592 176.000 0.018 0.000 0.982 11 Q CA 1.501 57.314 55.803 0.018 0.000 0.838 11 Q CB 0.108 28.844 28.738 -0.003 0.000 0.899 11 Q HN 0.326 nan 8.270 nan 0.000 0.423 12 D N -0.364 120.049 120.400 0.022 0.000 2.117 12 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 12 D C 2.016 178.343 176.300 0.046 0.000 0.987 12 D CA 1.177 55.194 54.000 0.029 0.000 0.829 12 D CB 0.030 40.851 40.800 0.034 0.000 0.961 12 D HN 0.159 nan 8.370 nan 0.000 0.460 13 V N 1.632 121.598 119.914 0.086 0.000 2.343 13 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 13 V C 2.525 178.632 176.094 0.021 0.000 1.051 13 V CA 1.591 63.935 62.300 0.072 0.000 1.036 13 V CB -0.461 31.431 31.823 0.115 0.000 0.654 13 V HN 0.208 nan 8.190 nan 0.000 0.451 14 E N 0.507 120.720 120.200 0.021 0.000 2.051 14 E HA -0.257 4.092 4.350 -0.001 0.000 0.192 14 E C 2.279 178.861 176.600 -0.030 0.000 0.991 14 E CA 1.460 57.858 56.400 -0.004 0.000 0.799 14 E CB -0.047 29.660 29.700 0.012 0.000 0.748 14 E HN 0.588 nan 8.360 nan 0.000 0.449 15 K N -0.095 120.292 120.400 -0.021 0.000 2.147 15 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 15 K C 1.953 178.518 176.600 -0.057 0.000 1.049 15 K CA 1.053 57.320 56.287 -0.033 0.000 0.936 15 K CB -0.058 32.429 32.500 -0.021 0.000 0.722 15 K HN 0.088 nan 8.250 nan 0.000 0.446 16 A N 0.939 123.722 122.820 -0.062 0.000 2.208 16 A HA -0.042 4.277 4.320 -0.001 0.000 0.209 16 A C 1.645 179.147 177.584 -0.137 0.000 1.161 16 A CA 1.292 53.268 52.037 -0.101 0.000 0.782 16 A CB -0.139 18.810 19.000 -0.085 0.000 0.816 16 A HN 0.367 nan 8.150 nan 0.000 0.477 17 T N -3.721 110.759 114.554 -0.125 0.000 3.337 17 T HA 0.307 4.656 4.350 -0.001 0.000 0.299 17 T C 0.334 174.912 174.700 -0.204 0.000 0.998 17 T CA 0.443 62.438 62.100 -0.174 0.000 0.948 17 T CB -0.506 68.281 68.868 -0.134 0.000 1.170 17 T HN 0.128 nan 8.240 nan 0.000 0.508 18 S N 1.876 117.485 115.700 -0.151 0.000 2.560 18 S HA 0.059 4.529 4.470 -0.001 0.000 0.284 18 S C 1.606 176.130 174.600 -0.128 0.000 1.327 18 S CA -0.049 58.081 58.200 -0.117 0.000 1.055 18 S CB 0.585 63.749 63.200 -0.060 0.000 0.868 18 S HN 0.652 nan 8.310 nan 0.000 0.506 19 E N 4.164 124.319 120.200 -0.075 0.000 2.204 19 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 19 E C 1.302 178.000 176.600 0.163 0.000 0.989 19 E CA 0.765 57.208 56.400 0.072 0.000 0.824 19 E CB -0.208 29.520 29.700 0.046 0.000 0.756 19 E HN 0.604 nan 8.360 nan 0.000 0.477 20 M N 1.287 120.928 119.600 0.068 0.000 2.319 20 M HA 0.043 4.522 4.480 -0.001 0.000 0.265 20 M C 0.295 176.641 176.300 0.077 0.000 1.068 20 M CA 0.461 55.794 55.300 0.054 0.000 1.118 20 M CB -1.124 31.488 32.600 0.021 0.000 1.395 20 M HN -0.040 nan 8.290 nan 0.000 0.435 21 N N 1.361 120.117 118.700 0.093 0.000 2.458 21 N HA 0.015 4.754 4.740 -0.001 0.000 0.258 21 N C 1.318 176.927 175.510 0.165 0.000 1.219 21 N CA 0.551 53.647 53.050 0.077 0.000 0.902 21 N CB 0.778 39.257 38.487 -0.014 0.000 1.076 21 N HN 0.316 nan 8.380 nan 0.000 0.455 22 T N -1.547 113.054 114.554 0.079 0.000 3.087 22 T HA 0.371 4.720 4.350 -0.001 0.000 0.237 22 T C 0.697 175.432 174.700 0.058 0.000 0.990 22 T CA -0.016 62.122 62.100 0.063 0.000 1.160 22 T CB -0.085 68.796 68.868 0.021 0.000 0.923 22 T HN 0.448 nan 8.240 nan 0.000 0.442 23 A N 1.535 124.372 122.820 0.029 0.000 2.295 23 A HA 0.598 4.917 4.320 -0.001 0.000 0.318 23 A C -0.418 177.142 177.584 -0.040 0.000 1.134 23 A CA -0.802 51.245 52.037 0.017 0.000 0.827 23 A CB 0.505 19.523 19.000 0.030 0.000 1.136 23 A HN 0.527 nan 8.150 nan 0.000 0.493 24 E N 1.350 121.503 120.200 -0.078 0.000 2.180 24 E HA 0.147 4.496 4.350 -0.001 0.000 0.283 24 E C -1.240 175.165 176.600 -0.326 0.000 1.061 24 E CA -0.278 55.942 56.400 -0.300 0.000 0.861 24 E CB 0.897 30.331 29.700 -0.444 0.000 1.056 24 E HN 0.514 nan 8.360 nan 0.000 0.407 25 D N 3.485 123.706 120.400 -0.299 0.000 2.468 25 D HA 0.040 4.679 4.640 -0.001 0.000 0.218 25 D C -0.159 176.026 176.300 -0.192 0.000 1.155 25 D CA -0.391 53.518 54.000 -0.152 0.000 0.924 25 D CB 0.081 40.831 40.800 -0.083 0.000 1.029 25 D HN 0.495 nan 8.370 nan 0.000 0.515 26 W N 2.425 123.728 121.300 0.006 0.000 2.465 26 W HA 0.061 4.720 4.660 -0.002 0.000 0.268 26 W C 2.370 178.892 176.519 0.005 0.000 1.242 26 W CA 0.514 57.862 57.345 0.005 0.000 1.248 26 W CB 0.031 29.494 29.460 0.006 0.000 1.118 26 W HN 0.528 nan 8.180 nan 0.000 0.587 27 G N 0.364 109.275 108.800 0.184 0.000 2.418 27 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 27 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 27 G C 1.393 176.335 174.900 0.070 0.000 1.158 27 G CA 1.070 46.237 45.100 0.111 0.000 0.771 27 G HN 0.194 nan 8.290 nan 0.000 0.545 28 L N 0.652 121.894 121.223 0.032 0.000 2.109 28 L HA 0.233 4.572 4.340 -0.001 0.000 0.207 28 L C 2.619 179.496 176.870 0.011 0.000 1.086 28 L CA 1.060 55.905 54.840 0.008 0.000 0.760 28 L CB -0.426 41.619 42.059 -0.024 0.000 0.910 28 L HN 0.248 nan 8.230 nan 0.000 0.437 29 I N -0.897 119.669 120.570 -0.007 0.000 2.179 29 I HA -0.337 3.832 4.170 -0.001 0.000 0.242 29 I C 2.325 178.487 176.117 0.074 0.000 1.088 29 I CA 1.393 62.696 61.300 0.005 0.000 1.357 29 I CB -0.351 37.614 38.000 -0.058 0.000 1.051 29 I HN 0.225 nan 8.210 nan 0.000 0.409 30 L N 0.125 121.421 121.223 0.122 0.000 2.131 30 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 30 L C 1.960 178.871 176.870 0.068 0.000 1.092 30 L CA 1.128 56.028 54.840 0.100 0.000 0.759 30 L CB -0.777 41.348 42.059 0.109 0.000 0.903 30 L HN 0.284 nan 8.230 nan 0.000 0.435 31 D N 0.265 120.703 120.400 0.063 0.000 2.183 31 D HA -0.095 4.544 4.640 -0.001 0.000 0.203 31 D C 2.269 178.614 176.300 0.074 0.000 0.969 31 D CA 1.032 55.063 54.000 0.053 0.000 0.842 31 D CB 0.048 40.871 40.800 0.038 0.000 0.957 31 D HN 0.287 nan 8.370 nan 0.000 0.484 32 I N 0.276 120.899 120.570 0.089 0.000 2.202 32 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 32 I C 2.256 178.461 176.117 0.147 0.000 1.091 32 I CA 0.612 62.007 61.300 0.159 0.000 1.368 32 I CB -0.067 38.011 38.000 0.131 0.000 1.058 32 I HN 0.065 nan 8.210 nan 0.000 0.410 33 C N 0.605 119.939 119.300 0.055 0.000 2.413 33 C HA -0.174 4.285 4.460 -0.001 0.000 0.276 33 C C 2.421 177.433 174.990 0.036 0.000 1.248 33 C CA 0.726 59.745 59.018 0.002 0.000 1.742 33 C CB -1.046 26.682 27.740 -0.019 0.000 2.017 33 C HN 0.524 nan 8.230 nan 0.000 0.481 34 D N 0.516 120.949 120.400 0.055 0.000 2.144 34 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 34 D C 2.173 178.522 176.300 0.081 0.000 0.978 34 D CA 1.018 55.049 54.000 0.053 0.000 0.833 34 D CB -0.477 40.348 40.800 0.042 0.000 0.961 34 D HN 0.510 nan 8.370 nan 0.000 0.470 35 K N 0.761 121.237 120.400 0.127 0.000 2.097 35 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 35 K C 2.027 178.807 176.600 0.299 0.000 1.049 35 K CA 0.519 56.907 56.287 0.168 0.000 0.933 35 K CB 0.064 32.649 32.500 0.141 0.000 0.717 35 K HN -0.072 nan 8.250 nan 0.000 0.442 36 V N 0.647 120.749 119.914 0.314 0.000 2.255 36 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 36 V C 2.312 178.491 176.094 0.142 0.000 1.051 36 V CA 2.247 64.678 62.300 0.219 0.000 1.018 36 V CB -0.904 30.954 31.823 0.059 0.000 0.641 36 V HN 0.575 nan 8.190 nan 0.000 0.445 37 G N -1.327 107.525 108.800 0.087 0.000 2.586 37 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.215 37 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.215 37 G C 1.368 176.298 174.900 0.050 0.000 1.128 37 G CA 0.216 45.345 45.100 0.049 0.000 0.774 37 G HN 0.461 nan 8.290 nan 0.000 0.543 38 Q N 0.013 119.856 119.800 0.073 0.000 2.424 38 Q HA 0.114 4.454 4.340 -0.001 0.000 0.204 38 Q C 0.957 176.989 176.000 0.053 0.000 0.933 38 Q CA 0.517 56.352 55.803 0.053 0.000 0.929 38 Q CB 0.556 29.321 28.738 0.045 0.000 1.037 38 Q HN 0.581 nan 8.270 nan 0.000 0.511 39 S N -1.715 114.031 115.700 0.077 0.000 2.556 39 S HA 0.530 5.000 4.470 -0.001 0.000 0.271 39 S C 0.303 174.940 174.600 0.061 0.000 1.135 39 S CA -0.843 57.398 58.200 0.068 0.000 0.858 39 S CB 2.480 65.732 63.200 0.087 0.000 1.114 39 S HN -0.067 nan 8.310 nan 0.000 0.468 40 R N 1.456 121.980 120.500 0.039 0.000 2.091 40 R HA -0.075 4.265 4.340 -0.001 0.000 0.238 40 R C 2.060 178.373 176.300 0.023 0.000 1.136 40 R CA 2.852 58.964 56.100 0.021 0.000 0.959 40 R CB -1.364 28.944 30.300 0.012 0.000 0.856 40 R HN 0.923 nan 8.270 nan 0.000 0.437 41 T N -3.665 110.917 114.554 0.047 0.000 3.065 41 T HA 0.203 4.552 4.350 -0.001 0.000 0.252 41 T C 1.890 176.640 174.700 0.083 0.000 1.099 41 T CA 0.311 62.441 62.100 0.051 0.000 1.063 41 T CB -0.107 68.797 68.868 0.060 0.000 0.948 41 T HN 0.270 nan 8.240 nan 0.000 0.506 42 G N 3.134 112.018 108.800 0.140 0.000 2.599 42 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.219 42 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.219 42 G C -0.530 174.336 174.900 -0.057 0.000 1.193 42 G CA 1.148 46.371 45.100 0.205 0.000 0.778 42 G HN 0.465 nan 8.290 nan 0.000 0.589 43 P HA -0.052 nan 4.420 nan 0.000 0.215 43 P C 1.765 178.939 177.300 -0.209 0.000 1.157 43 P CA 1.687 64.752 63.100 -0.057 0.000 0.868 43 P CB -0.061 31.599 31.700 -0.067 0.000 0.788 44 K N -0.556 119.745 120.400 -0.167 0.000 2.057 44 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 44 K C 1.735 178.276 176.600 -0.099 0.000 1.050 44 K CA 1.540 57.738 56.287 -0.149 0.000 0.935 44 K CB -0.462 31.985 32.500 -0.088 0.000 0.715 44 K HN -0.053 nan 8.250 nan 0.000 0.439 45 D N 0.498 120.865 120.400 -0.055 0.000 2.092 45 D HA -0.212 4.427 4.640 -0.001 0.000 0.193 45 D C 2.005 178.241 176.300 -0.106 0.000 0.994 45 D CA 1.121 55.134 54.000 0.022 0.000 0.828 45 D CB -0.690 40.256 40.800 0.243 0.000 0.963 45 D HN 0.280 nan 8.370 nan 0.000 0.450 46 C N 0.410 119.397 119.300 -0.523 0.000 2.432 46 C HA -0.115 4.345 4.460 -0.001 0.000 0.277 46 C C 2.750 177.672 174.990 -0.114 0.000 1.249 46 C CA 0.512 59.149 59.018 -0.635 0.000 1.725 46 C CB -1.218 25.902 27.740 -1.034 0.000 2.028 46 C HN 0.311 nan 8.230 nan 0.000 0.477 47 L N 1.429 122.633 121.223 -0.031 0.000 2.042 47 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 47 L C 2.734 179.644 176.870 0.067 0.000 1.076 47 L CA 1.939 56.807 54.840 0.046 0.000 0.749 47 L CB -0.869 41.057 42.059 -0.222 0.000 0.893 47 L HN 0.305 nan 8.230 nan 0.000 0.432 48 R N -1.201 119.314 120.500 0.025 0.000 2.081 48 R HA -0.144 4.195 4.340 -0.001 0.000 0.235 48 R C 2.522 178.867 176.300 0.076 0.000 1.131 48 R CA 1.420 57.554 56.100 0.056 0.000 0.960 48 R CB -0.655 29.671 30.300 0.043 0.000 0.856 48 R HN 0.450 nan 8.270 nan 0.000 0.436 49 S N 0.667 116.413 115.700 0.077 0.000 2.368 49 S HA -0.086 4.383 4.470 -0.001 0.000 0.225 49 S C 1.913 176.572 174.600 0.099 0.000 1.030 49 S CA 0.989 59.250 58.200 0.103 0.000 0.999 49 S CB -0.071 63.218 63.200 0.148 0.000 0.844 49 S HN 0.179 nan 8.310 nan 0.000 0.459 50 I N 1.221 121.852 120.570 0.102 0.000 2.163 50 I HA -0.162 4.007 4.170 -0.001 0.000 0.240 50 I C 2.383 178.576 176.117 0.126 0.000 1.081 50 I CA 0.991 62.361 61.300 0.117 0.000 1.353 50 I CB -0.303 37.789 38.000 0.152 0.000 1.054 50 I HN 0.306 nan 8.210 nan 0.000 0.407 51 M N 0.163 119.850 119.600 0.145 0.000 2.267 51 M HA -0.183 4.296 4.480 -0.001 0.000 0.263 51 M C 2.259 178.615 176.300 0.093 0.000 1.063 51 M CA 1.575 56.954 55.300 0.132 0.000 1.090 51 M CB -1.359 31.327 32.600 0.142 0.000 1.392 51 M HN 0.217 nan 8.290 nan 0.000 0.422 52 R N -0.488 120.065 120.500 0.088 0.000 2.092 52 R HA -0.049 4.290 4.340 -0.001 0.000 0.231 52 R C 2.190 178.548 176.300 0.097 0.000 1.119 52 R CA 0.794 56.941 56.100 0.078 0.000 0.970 52 R CB -0.093 30.252 30.300 0.075 0.000 0.864 52 R HN 0.318 nan 8.270 nan 0.000 0.440 53 R N 0.244 120.805 120.500 0.102 0.000 2.153 53 R HA 0.003 4.342 4.340 -0.001 0.000 0.218 53 R C 2.155 178.512 176.300 0.096 0.000 1.072 53 R CA 0.638 56.800 56.100 0.104 0.000 0.990 53 R CB -0.519 29.813 30.300 0.052 0.000 0.889 53 R HN 0.102 nan 8.270 nan 0.000 0.452 54 V N 1.839 121.807 119.914 0.089 0.000 2.548 54 V HA -0.122 3.997 4.120 -0.001 0.000 0.249 54 V C 1.626 177.768 176.094 0.080 0.000 1.055 54 V CA 1.273 63.621 62.300 0.080 0.000 1.065 54 V CB -0.439 31.439 31.823 0.091 0.000 0.681 54 V HN 0.307 nan 8.190 nan 0.000 0.462 55 N N -0.865 117.884 118.700 0.081 0.000 2.461 55 N HA -0.030 4.709 4.740 -0.001 0.000 0.188 55 N C 0.591 176.146 175.510 0.074 0.000 1.134 55 N CA 0.095 53.181 53.050 0.061 0.000 0.878 55 N CB -0.144 38.365 38.487 0.037 0.000 0.972 55 N HN 0.634 nan 8.380 nan 0.000 0.456 56 H N 1.589 120.667 119.070 0.014 0.000 2.790 56 H HA -0.019 4.536 4.556 -0.001 0.000 0.358 56 H C 1.662 176.998 175.328 0.012 0.000 1.103 56 H CA 0.414 56.468 56.048 0.010 0.000 1.426 56 H CB 0.980 30.744 29.762 0.003 0.000 1.424 56 H HN 0.080 nan 8.280 nan 0.000 0.599 57 K N 2.158 122.528 120.400 -0.050 0.000 2.057 57 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 57 K C 0.280 176.978 176.600 0.163 0.000 1.049 57 K CA 1.367 57.677 56.287 0.038 0.000 0.931 57 K CB 0.066 32.535 32.500 -0.052 0.000 0.714 57 K HN 0.446 nan 8.250 nan 0.000 0.440 58 D N 2.168 122.790 120.400 0.370 0.000 2.358 58 D HA 0.088 4.727 4.640 -0.001 0.000 0.258 58 D C -1.848 174.508 176.300 0.092 0.000 1.223 58 D CA -2.475 51.645 54.000 0.201 0.000 0.886 58 D CB 1.588 42.491 40.800 0.171 0.000 1.120 58 D HN -0.028 nan 8.370 nan 0.000 0.482 59 P HA -0.109 nan 4.420 nan 0.000 0.223 59 P C 0.939 178.218 177.300 -0.035 0.000 1.151 59 P CA 0.866 63.925 63.100 -0.069 0.000 0.787 59 P CB 0.141 31.645 31.700 -0.327 0.000 0.788 60 H N -0.206 118.798 119.070 -0.109 0.000 2.389 60 H HA -0.066 4.489 4.556 -0.001 0.000 0.299 60 H C 1.602 176.866 175.328 -0.107 0.000 1.081 60 H CA 1.354 57.343 56.048 -0.099 0.000 1.345 60 H CB -0.771 28.938 29.762 -0.090 0.000 1.393 60 H HN -0.175 nan 8.280 nan 0.000 0.520 61 V N 0.612 120.372 119.914 -0.258 0.000 2.323 61 V HA -0.178 3.942 4.120 -0.001 0.000 0.244 61 V C 2.760 178.731 176.094 -0.205 0.000 1.041 61 V CA 1.524 63.614 62.300 -0.349 0.000 1.025 61 V CB -1.241 30.246 31.823 -0.561 0.000 0.656 61 V HN 0.676 nan 8.190 nan 0.000 0.451 62 A N -0.415 122.349 122.820 -0.095 0.000 1.908 62 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 62 A C 2.232 179.798 177.584 -0.029 0.000 1.181 62 A CA 2.112 54.138 52.037 -0.019 0.000 0.627 62 A CB -0.490 18.527 19.000 0.030 0.000 0.818 62 A HN 0.398 nan 8.150 nan 0.000 0.445 63 M N -0.645 118.924 119.600 -0.052 0.000 2.117 63 M HA -0.158 4.322 4.480 -0.001 0.000 0.262 63 M C 2.262 178.523 176.300 -0.064 0.000 1.065 63 M CA 1.508 56.786 55.300 -0.037 0.000 1.114 63 M CB -1.514 31.072 32.600 -0.023 0.000 1.361 63 M HN 0.543 nan 8.290 nan 0.000 0.408 64 Q N -0.418 119.296 119.800 -0.144 0.000 2.096 64 Q HA -0.120 4.219 4.340 -0.001 0.000 0.204 64 Q C 2.139 178.070 176.000 -0.115 0.000 0.982 64 Q CA 1.849 57.546 55.803 -0.176 0.000 0.850 64 Q CB -0.255 28.317 28.738 -0.277 0.000 0.901 64 Q HN 0.581 nan 8.270 nan 0.000 0.422 65 A N 0.497 123.272 122.820 -0.075 0.000 1.972 65 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 65 A C 1.963 179.575 177.584 0.047 0.000 1.169 65 A CA 1.047 53.078 52.037 -0.010 0.000 0.635 65 A CB -0.479 18.528 19.000 0.013 0.000 0.810 65 A HN 0.296 nan 8.150 nan 0.000 0.446 66 L N -0.344 120.908 121.223 0.047 0.000 2.240 66 L HA -0.086 4.253 4.340 -0.001 0.000 0.211 66 L C 2.886 179.817 176.870 0.101 0.000 1.106 66 L CA 1.508 56.406 54.840 0.096 0.000 0.793 66 L CB -0.511 41.592 42.059 0.074 0.000 0.927 66 L HN 0.635 nan 8.230 nan 0.000 0.446 67 T N -1.965 112.615 114.554 0.043 0.000 2.942 67 T HA -0.128 4.221 4.350 -0.001 0.000 0.265 67 T C 1.826 176.553 174.700 0.045 0.000 1.062 67 T CA 0.608 62.740 62.100 0.054 0.000 1.139 67 T CB -0.164 68.707 68.868 0.006 0.000 0.883 67 T HN 0.134 nan 8.240 nan 0.000 0.468 68 L N 0.629 121.846 121.223 -0.009 0.000 2.056 68 L HA 0.240 4.579 4.340 -0.001 0.000 0.207 68 L C 2.271 179.160 176.870 0.032 0.000 1.078 68 L CA 1.406 56.236 54.840 -0.017 0.000 0.749 68 L CB -1.166 40.872 42.059 -0.036 0.000 0.901 68 L HN 0.338 nan 8.230 nan 0.000 0.433 69 L N -0.046 121.246 121.223 0.115 0.000 1.989 69 L HA -0.057 4.283 4.340 -0.001 0.000 0.211 69 L C 2.357 179.373 176.870 0.243 0.000 1.071 69 L CA 2.253 57.222 54.840 0.216 0.000 0.749 69 L CB -1.524 40.755 42.059 0.366 0.000 0.890 69 L HN 0.309 nan 8.230 nan 0.000 0.431 70 G N -1.181 107.807 108.800 0.315 0.000 2.440 70 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 70 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 70 G C 1.593 176.620 174.900 0.212 0.000 1.154 70 G CA 0.935 46.258 45.100 0.371 0.000 0.767 70 G HN 0.678 nan 8.290 nan 0.000 0.552 71 A N -0.227 122.682 122.820 0.148 0.000 1.933 71 A HA -0.052 4.267 4.320 -0.001 0.000 0.218 71 A C 2.572 180.125 177.584 -0.052 0.000 1.175 71 A CA 1.723 53.829 52.037 0.114 0.000 0.628 71 A CB -0.966 18.149 19.000 0.191 0.000 0.814 71 A HN 0.416 nan 8.150 nan 0.000 0.444 72 C N -1.446 117.715 119.300 -0.231 0.000 2.429 72 C HA -0.060 4.399 4.460 -0.001 0.000 0.277 72 C C 2.762 177.365 174.990 -0.645 0.000 1.262 72 C CA 1.162 59.782 59.018 -0.662 0.000 1.733 72 C CB -1.119 25.891 27.740 -1.216 0.000 2.010 72 C HN 0.461 nan 8.230 nan 0.000 0.483 73 V N 0.162 119.875 119.914 -0.334 0.000 2.427 73 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 73 V C 2.492 178.648 176.094 0.103 0.000 1.051 73 V CA 2.227 64.488 62.300 -0.065 0.000 1.048 73 V CB -0.622 30.943 31.823 -0.430 0.000 0.666 73 V HN 0.542 nan 8.190 nan 0.000 0.456 74 S N 0.561 116.292 115.700 0.051 0.000 2.383 74 S HA -0.111 4.358 4.470 -0.001 0.000 0.227 74 S C 1.638 176.270 174.600 0.054 0.000 1.026 74 S CA 1.451 59.702 58.200 0.085 0.000 0.981 74 S CB -0.191 63.061 63.200 0.087 0.000 0.818 74 S HN 0.667 nan 8.310 nan 0.000 0.472 75 N N -0.630 118.065 118.700 -0.009 0.000 2.257 75 N HA 0.154 4.894 4.740 -0.001 0.000 0.200 75 N C 0.652 176.121 175.510 -0.067 0.000 1.163 75 N CA 0.220 53.254 53.050 -0.026 0.000 0.891 75 N CB 0.072 38.548 38.487 -0.017 0.000 1.067 75 N HN 0.318 nan 8.380 nan 0.000 0.497 76 C N 1.025 120.243 119.300 -0.136 0.000 2.697 76 C HA 0.437 4.896 4.460 -0.001 0.000 0.267 76 C C 1.586 176.478 174.990 -0.164 0.000 1.278 76 C CA -0.018 58.914 59.018 -0.144 0.000 1.708 76 C CB -1.221 26.393 27.740 -0.209 0.000 1.860 76 C HN 0.575 nan 8.230 nan 0.000 0.589 77 G N 1.082 109.744 108.800 -0.230 0.000 2.645 77 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.239 77 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.239 77 G C 0.764 175.157 174.900 -0.845 0.000 1.331 77 G CA 0.309 45.191 45.100 -0.363 0.000 0.890 77 G HN 0.311 nan 8.290 nan 0.000 0.572 78 K N -0.224 119.849 120.400 -0.545 0.000 2.103 78 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 78 K C 2.706 179.103 176.600 -0.339 0.000 1.048 78 K CA 2.099 58.117 56.287 -0.448 0.000 0.930 78 K CB -0.391 32.001 32.500 -0.182 0.000 0.716 78 K HN 0.554 nan 8.250 nan 0.000 0.444 79 I N -0.473 119.956 120.570 -0.235 0.000 2.151 79 I HA -0.291 3.878 4.170 -0.001 0.000 0.243 79 I C 2.209 178.221 176.117 -0.176 0.000 1.080 79 I CA 1.556 62.761 61.300 -0.158 0.000 1.339 79 I CB -0.660 37.285 38.000 -0.092 0.000 1.039 79 I HN 0.029 nan 8.210 nan 0.000 0.409 80 F N 1.187 120.953 119.950 -0.305 0.000 2.186 80 F HA -0.170 4.357 4.527 0.002 0.000 0.299 80 F C 2.738 178.396 175.800 -0.237 0.000 1.090 80 F CA 1.643 59.485 58.000 -0.263 0.000 1.307 80 F CB -0.303 38.551 39.000 -0.243 0.000 1.019 80 F HN 0.060 nan 8.300 nan 0.000 0.489 81 H N 0.202 119.178 119.070 -0.157 0.000 2.352 81 H HA -0.139 4.416 4.556 -0.002 0.000 0.299 81 H C 2.446 177.526 175.328 -0.413 0.000 1.097 81 H CA 1.712 57.539 56.048 -0.368 0.000 1.311 81 H CB -1.034 28.345 29.762 -0.637 0.000 1.377 81 H HN 0.304 nan 8.280 nan 0.000 0.504 82 L N 0.536 121.623 121.223 -0.226 0.000 2.083 82 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 82 L C 2.474 179.203 176.870 -0.236 0.000 1.083 82 L CA 1.124 55.837 54.840 -0.211 0.000 0.752 82 L CB -0.194 41.762 42.059 -0.172 0.000 0.899 82 L HN 0.159 nan 8.230 nan 0.000 0.433 83 E N -0.256 119.739 120.200 -0.343 0.000 2.106 83 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 83 E C 2.362 178.718 176.600 -0.407 0.000 0.984 83 E CA 0.966 57.132 56.400 -0.390 0.000 0.806 83 E CB -0.274 29.085 29.700 -0.569 0.000 0.750 83 E HN 0.286 nan 8.360 nan 0.000 0.458 84 V N 0.535 120.118 119.914 -0.552 0.000 2.548 84 V HA -0.164 3.956 4.120 -0.001 0.000 0.249 84 V C 1.409 177.306 176.094 -0.329 0.000 1.055 84 V CA 0.864 62.731 62.300 -0.721 0.000 1.065 84 V CB -0.140 31.200 31.823 -0.804 0.000 0.681 84 V HN 0.207 nan 8.190 nan 0.000 0.462 85 C N 2.110 121.308 119.300 -0.170 0.000 2.700 85 C HA 0.524 4.983 4.460 -0.001 0.000 0.529 85 C C 0.931 175.918 174.990 -0.005 0.000 1.093 85 C CA -0.409 58.592 59.018 -0.029 0.000 1.320 85 C CB -2.112 25.588 27.740 -0.065 0.000 1.478 85 C HN 0.638 nan 8.230 nan 0.000 0.598 86 S N 0.182 115.919 115.700 0.061 0.000 2.588 86 S HA 0.515 4.985 4.470 -0.001 0.000 0.275 86 S C 0.393 175.065 174.600 0.119 0.000 1.130 86 S CA -0.869 57.370 58.200 0.064 0.000 0.855 86 S CB 1.188 64.406 63.200 0.030 0.000 1.116 86 S HN 0.486 nan 8.310 nan 0.000 0.472 87 R N 0.299 120.846 120.500 0.077 0.000 2.092 87 R HA -0.044 4.296 4.340 -0.001 0.000 0.231 87 R C 0.915 177.261 176.300 0.077 0.000 1.119 87 R CA 1.629 57.772 56.100 0.072 0.000 0.970 87 R CB -0.427 29.899 30.300 0.044 0.000 0.864 87 R HN 0.664 nan 8.270 nan 0.000 0.440 88 D N 0.140 120.587 120.400 0.078 0.000 2.133 88 D HA -0.206 4.433 4.640 -0.001 0.000 0.195 88 D C 1.463 177.832 176.300 0.114 0.000 0.997 88 D CA 1.198 55.244 54.000 0.077 0.000 0.840 88 D CB -0.191 40.649 40.800 0.066 0.000 0.947 88 D HN 0.132 nan 8.370 nan 0.000 0.452 89 F N 1.027 120.989 119.950 0.021 0.000 2.163 89 F HA -0.028 4.497 4.527 -0.003 0.000 0.297 89 F C 2.220 178.064 175.800 0.072 0.000 1.094 89 F CA 1.291 59.320 58.000 0.049 0.000 1.290 89 F CB -0.052 38.979 39.000 0.053 0.000 1.017 89 F HN -0.069 nan 8.300 nan 0.000 0.483 90 A N -0.702 122.184 122.820 0.109 0.000 1.940 90 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 90 A C 2.310 179.867 177.584 -0.045 0.000 1.176 90 A CA 1.963 54.018 52.037 0.030 0.000 0.631 90 A CB -1.398 17.658 19.000 0.093 0.000 0.814 90 A HN 0.484 nan 8.150 nan 0.000 0.446 91 S N -0.688 114.998 115.700 -0.023 0.000 2.356 91 S HA -0.205 4.264 4.470 -0.001 0.000 0.223 91 S C 1.975 176.535 174.600 -0.066 0.000 1.032 91 S CA 1.840 60.025 58.200 -0.026 0.000 1.005 91 S CB -0.319 62.880 63.200 -0.001 0.000 0.867 91 S HN 0.532 nan 8.310 nan 0.000 0.449 92 E N 0.361 120.494 120.200 -0.111 0.000 2.150 92 E HA -0.012 4.338 4.350 -0.001 0.000 0.193 92 E C 1.925 178.397 176.600 -0.214 0.000 0.985 92 E CA 0.940 57.255 56.400 -0.142 0.000 0.814 92 E CB -0.377 29.243 29.700 -0.134 0.000 0.752 92 E HN 0.389 nan 8.360 nan 0.000 0.466 93 V N 0.397 120.113 119.914 -0.330 0.000 2.270 93 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 93 V C 2.332 178.357 176.094 -0.116 0.000 1.043 93 V CA 2.012 64.146 62.300 -0.276 0.000 1.014 93 V CB -0.728 30.905 31.823 -0.316 0.000 0.645 93 V HN 0.456 nan 8.190 nan 0.000 0.447 94 S N 0.757 116.412 115.700 -0.074 0.000 2.399 94 S HA -0.256 4.213 4.470 -0.001 0.000 0.231 94 S C 1.774 176.353 174.600 -0.034 0.000 1.022 94 S CA 1.879 60.059 58.200 -0.033 0.000 0.983 94 S CB -0.853 62.340 63.200 -0.012 0.000 0.803 94 S HN 0.654 nan 8.310 nan 0.000 0.480 95 N N 1.335 120.009 118.700 -0.043 0.000 2.142 95 N HA -0.056 4.683 4.740 -0.001 0.000 0.186 95 N C 1.501 176.994 175.510 -0.029 0.000 1.023 95 N CA 1.472 54.504 53.050 -0.031 0.000 0.852 95 N CB -0.447 38.023 38.487 -0.029 0.000 0.998 95 N HN 0.292 nan 8.380 nan 0.000 0.424 96 V N 0.679 120.569 119.914 -0.040 0.000 2.379 96 V HA -0.120 3.999 4.120 -0.001 0.000 0.245 96 V C 2.257 178.334 176.094 -0.027 0.000 1.044 96 V CA 1.193 63.476 62.300 -0.028 0.000 1.036 96 V CB -0.509 31.295 31.823 -0.032 0.000 0.664 96 V HN 0.356 nan 8.190 nan 0.000 0.453 97 L N 0.189 121.388 121.223 -0.039 0.000 2.131 97 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 97 L C 2.208 179.053 176.870 -0.041 0.000 1.092 97 L CA 1.519 56.331 54.840 -0.046 0.000 0.759 97 L CB -0.666 41.361 42.059 -0.052 0.000 0.903 97 L HN 0.398 nan 8.230 nan 0.000 0.435 98 N N -0.557 118.124 118.700 -0.030 0.000 2.354 98 N HA -0.088 4.651 4.740 -0.001 0.000 0.179 98 N C 1.607 177.104 175.510 -0.022 0.000 1.021 98 N CA 0.823 53.857 53.050 -0.026 0.000 0.887 98 N CB 0.153 38.629 38.487 -0.019 0.000 0.974 98 N HN 0.135 nan 8.380 nan 0.000 0.437 99 K N -0.386 120.004 120.400 -0.016 0.000 2.399 99 K HA 0.259 4.578 4.320 -0.001 0.000 0.196 99 K C 0.846 177.448 176.600 0.004 0.000 1.103 99 K CA -0.033 56.250 56.287 -0.007 0.000 0.986 99 K CB 0.341 32.839 32.500 -0.003 0.000 0.952 99 K HN 0.071 nan 8.250 nan 0.000 0.541 100 G N 1.059 109.863 108.800 0.006 0.000 2.594 100 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.243 100 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.243 100 G C -0.398 174.525 174.900 0.038 0.000 1.229 100 G CA -0.127 44.994 45.100 0.034 0.000 0.843 100 G HN 0.217 nan 8.290 nan 0.000 0.578 101 H N 2.104 121.171 119.070 -0.005 0.000 2.897 101 H HA 0.046 4.601 4.556 -0.002 0.000 0.347 101 H C -1.311 174.006 175.328 -0.017 0.000 1.068 101 H CA -1.081 54.964 56.048 -0.005 0.000 1.426 101 H CB 1.600 31.367 29.762 0.009 0.000 1.410 101 H HN 0.105 nan 8.280 nan 0.000 0.597 102 P HA -0.164 nan 4.420 nan 0.000 0.217 102 P C 1.403 178.694 177.300 -0.014 0.000 1.148 102 P CA 1.702 64.690 63.100 -0.187 0.000 0.828 102 P CB 0.166 31.716 31.700 -0.250 0.000 0.783 103 K N -0.288 120.232 120.400 0.200 0.000 2.057 103 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 103 K C 1.790 178.463 176.600 0.120 0.000 1.049 103 K CA 1.198 57.608 56.287 0.205 0.000 0.931 103 K CB -0.450 32.226 32.500 0.294 0.000 0.714 103 K HN -0.089 nan 8.250 nan 0.000 0.440 104 V N 0.569 120.572 119.914 0.149 0.000 2.307 104 V HA -0.300 3.820 4.120 -0.001 0.000 0.245 104 V C 2.433 178.541 176.094 0.023 0.000 1.045 104 V CA 1.646 63.991 62.300 0.075 0.000 1.024 104 V CB -0.423 31.454 31.823 0.090 0.000 0.651 104 V HN 0.508 nan 8.190 nan 0.000 0.449 105 C N -0.232 119.069 119.300 0.001 0.000 2.413 105 C HA -0.182 4.277 4.460 -0.001 0.000 0.276 105 C C 2.734 177.672 174.990 -0.087 0.000 1.248 105 C CA 1.369 60.352 59.018 -0.057 0.000 1.742 105 C CB -0.895 26.796 27.740 -0.082 0.000 2.017 105 C HN 0.686 nan 8.230 nan 0.000 0.481 106 E N 1.116 121.278 120.200 -0.065 0.000 2.038 106 E HA -0.284 4.065 4.350 -0.001 0.000 0.195 106 E C 2.133 178.694 176.600 -0.064 0.000 1.000 106 E CA 1.562 57.919 56.400 -0.072 0.000 0.803 106 E CB -0.055 29.622 29.700 -0.038 0.000 0.750 106 E HN 0.419 nan 8.360 nan 0.000 0.448 107 K N 0.626 121.005 120.400 -0.034 0.000 2.002 107 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 107 K C 2.091 178.654 176.600 -0.063 0.000 1.048 107 K CA 1.221 57.490 56.287 -0.031 0.000 0.930 107 K CB -0.766 31.735 32.500 0.002 0.000 0.714 107 K HN 0.188 nan 8.250 nan 0.000 0.438 108 L N 1.182 122.375 121.223 -0.051 0.000 2.012 108 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 108 L C 1.782 178.589 176.870 -0.105 0.000 1.073 108 L CA 1.980 56.783 54.840 -0.063 0.000 0.748 108 L CB -0.474 41.574 42.059 -0.018 0.000 0.891 108 L HN 0.144 nan 8.230 nan 0.000 0.431 109 K N -0.640 119.705 120.400 -0.092 0.000 2.147 109 K HA -0.058 4.262 4.320 -0.001 0.000 0.205 109 K C 2.096 178.687 176.600 -0.014 0.000 1.049 109 K CA 1.193 57.453 56.287 -0.045 0.000 0.936 109 K CB -0.383 31.917 32.500 -0.332 0.000 0.722 109 K HN 0.503 nan 8.250 nan 0.000 0.446 110 A N 1.241 124.006 122.820 -0.092 0.000 1.877 110 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 110 A C 2.102 179.555 177.584 -0.218 0.000 1.186 110 A CA 1.219 53.196 52.037 -0.101 0.000 0.620 110 A CB -0.697 18.255 19.000 -0.081 0.000 0.822 110 A HN 0.161 nan 8.150 nan 0.000 0.443 111 L N -1.139 119.871 121.223 -0.356 0.000 2.043 111 L HA -0.281 4.059 4.340 -0.001 0.000 0.212 111 L C 2.913 179.039 176.870 -1.241 0.000 1.075 111 L CA 1.889 56.259 54.840 -0.784 0.000 0.752 111 L CB -0.498 41.055 42.059 -0.844 0.000 0.891 111 L HN 0.447 nan 8.230 nan 0.000 0.432 112 M N -1.279 117.867 119.600 -0.757 0.000 2.108 112 M HA -0.211 4.268 4.480 -0.001 0.000 0.261 112 M C 2.260 178.407 176.300 -0.255 0.000 1.066 112 M CA 1.449 56.500 55.300 -0.415 0.000 1.107 112 M CB -0.405 32.167 32.600 -0.047 0.000 1.356 112 M HN 0.074 nan 8.290 nan 0.000 0.406 113 V N 0.438 120.247 119.914 -0.175 0.000 2.343 113 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 113 V C 2.062 178.074 176.094 -0.137 0.000 1.051 113 V CA 1.898 64.132 62.300 -0.110 0.000 1.036 113 V CB -0.730 31.078 31.823 -0.024 0.000 0.654 113 V HN 0.487 nan 8.190 nan 0.000 0.451 114 E N -0.828 119.254 120.200 -0.197 0.000 2.051 114 E HA -0.232 4.117 4.350 -0.001 0.000 0.192 114 E C 2.142 178.687 176.600 -0.092 0.000 0.991 114 E CA 1.693 58.014 56.400 -0.132 0.000 0.799 114 E CB -0.207 29.414 29.700 -0.132 0.000 0.748 114 E HN 0.669 nan 8.360 nan 0.000 0.449 115 W N 0.812 121.897 121.300 -0.359 0.000 2.381 115 W HA -0.122 4.537 4.660 -0.001 0.000 0.301 115 W C 2.742 178.748 176.519 -0.854 0.000 1.205 115 W CA 1.663 58.511 57.345 -0.828 0.000 1.285 115 W CB -1.605 27.346 29.460 -0.848 0.000 1.133 115 W HN 0.197 nan 8.180 nan 0.000 0.521 116 T N -1.815 112.619 114.554 -0.200 0.000 2.788 116 T HA -0.244 4.105 4.350 -0.001 0.000 0.268 116 T C 1.449 176.111 174.700 -0.063 0.000 1.044 116 T CA 1.898 63.941 62.100 -0.096 0.000 1.139 116 T CB -0.495 68.338 68.868 -0.058 0.000 0.867 116 T HN 0.058 nan 8.240 nan 0.000 0.454 117 D N 0.872 121.226 120.400 -0.076 0.000 2.117 117 D HA -0.096 4.543 4.640 -0.001 0.000 0.198 117 D C 2.245 178.536 176.300 -0.015 0.000 0.982 117 D CA 1.129 55.109 54.000 -0.034 0.000 0.828 117 D CB -0.260 40.522 40.800 -0.031 0.000 0.967 117 D HN 0.603 nan 8.370 nan 0.000 0.464 118 E N -1.164 118.997 120.200 -0.065 0.000 2.077 118 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 118 E C 1.101 177.801 176.600 0.168 0.000 0.989 118 E CA 0.743 57.142 56.400 -0.002 0.000 0.800 118 E CB -0.033 29.617 29.700 -0.084 0.000 0.746 118 E HN 0.340 nan 8.360 nan 0.000 0.452 119 F N 1.294 121.236 119.950 -0.013 0.000 2.797 119 F HA 0.101 4.628 4.527 -0.000 0.000 0.302 119 F C 1.886 177.685 175.800 -0.002 0.000 1.130 119 F CA 0.343 58.327 58.000 -0.026 0.000 1.387 119 F CB -0.526 38.452 39.000 -0.037 0.000 1.107 119 F HN 0.063 nan 8.300 nan 0.000 0.577 120 K N 0.379 120.870 120.400 0.153 0.000 2.127 120 K HA -0.220 4.100 4.320 -0.001 0.000 0.208 120 K C 0.955 177.599 176.600 0.072 0.000 1.047 120 K CA 2.024 58.365 56.287 0.090 0.000 0.927 120 K CB -0.400 32.131 32.500 0.051 0.000 0.716 120 K HN 0.133 nan 8.250 nan 0.000 0.450 121 N N 0.822 119.566 118.700 0.072 0.000 2.336 121 N HA -0.022 4.717 4.740 -0.001 0.000 0.189 121 N C -0.675 174.859 175.510 0.041 0.000 1.113 121 N CA 0.340 53.419 53.050 0.049 0.000 0.858 121 N CB 0.262 38.775 38.487 0.043 0.000 0.970 121 N HN 0.289 nan 8.380 nan 0.000 0.471 122 D N 0.726 121.155 120.400 0.048 0.000 2.381 122 D HA 0.243 4.882 4.640 -0.001 0.000 0.235 122 D C -1.814 174.494 176.300 0.013 0.000 1.068 122 D CA -2.031 51.980 54.000 0.018 0.000 0.832 122 D CB 2.275 43.069 40.800 -0.009 0.000 1.101 122 D HN -0.093 nan 8.370 nan 0.000 0.515 123 P HA -0.045 nan 4.420 nan 0.000 0.223 123 P C 0.926 178.221 177.300 -0.007 0.000 1.151 123 P CA 0.882 63.985 63.100 0.005 0.000 0.787 123 P CB 0.398 32.100 31.700 0.003 0.000 0.788 124 Q N -0.801 118.983 119.800 -0.027 0.000 2.378 124 Q HA 0.068 4.407 4.340 -0.001 0.000 0.205 124 Q C 1.202 177.159 176.000 -0.071 0.000 0.954 124 Q CA 0.680 56.455 55.803 -0.046 0.000 0.901 124 Q CB -0.183 28.519 28.738 -0.059 0.000 0.981 124 Q HN 0.338 nan 8.270 nan 0.000 0.483 125 L N 0.217 121.392 121.223 -0.080 0.000 2.910 125 L HA 0.145 4.484 4.340 -0.001 0.000 0.252 125 L C 1.542 178.453 176.870 0.068 0.000 1.195 125 L CA -0.093 54.670 54.840 -0.127 0.000 1.003 125 L CB 0.269 42.051 42.059 -0.461 0.000 1.328 125 L HN 0.112 nan 8.230 nan 0.000 0.540 126 S N -0.516 115.224 115.700 0.066 0.000 2.507 126 S HA -0.126 4.343 4.470 -0.001 0.000 0.235 126 S C 1.752 176.413 174.600 0.101 0.000 0.988 126 S CA 0.399 58.654 58.200 0.091 0.000 0.944 126 S CB -0.187 63.044 63.200 0.052 0.000 0.762 126 S HN 0.377 nan 8.310 nan 0.000 0.526 127 L N 1.293 122.578 121.223 0.103 0.000 2.079 127 L HA -0.059 4.280 4.340 -0.001 0.000 0.210 127 L C 2.204 179.165 176.870 0.153 0.000 1.081 127 L CA 1.403 56.309 54.840 0.112 0.000 0.752 127 L CB -0.446 41.673 42.059 0.101 0.000 0.896 127 L HN 0.297 nan 8.230 nan 0.000 0.433 128 I N -0.982 119.722 120.570 0.224 0.000 2.226 128 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 128 I C 2.691 178.869 176.117 0.101 0.000 1.100 128 I CA 1.710 63.154 61.300 0.240 0.000 1.374 128 I CB -1.782 36.432 38.000 0.356 0.000 1.057 128 I HN 0.453 nan 8.210 nan 0.000 0.413 129 S N 1.663 117.408 115.700 0.074 0.000 2.382 129 S HA -0.080 4.389 4.470 -0.001 0.000 0.228 129 S C 2.258 176.841 174.600 -0.027 0.000 1.027 129 S CA 0.995 59.192 58.200 -0.006 0.000 0.991 129 S CB -0.557 62.651 63.200 0.015 0.000 0.823 129 S HN 0.394 nan 8.310 nan 0.000 0.469 130 A N 2.024 124.853 122.820 0.015 0.000 1.898 130 A HA 0.128 4.447 4.320 -0.001 0.000 0.216 130 A C 2.390 179.975 177.584 0.000 0.000 1.181 130 A CA 1.543 53.586 52.037 0.010 0.000 0.620 130 A CB -0.766 18.253 19.000 0.032 0.000 0.819 130 A HN 0.570 nan 8.150 nan 0.000 0.442 131 M N -0.630 118.985 119.600 0.024 0.000 2.108 131 M HA -0.136 4.343 4.480 -0.001 0.000 0.261 131 M C 2.131 178.401 176.300 -0.051 0.000 1.066 131 M CA 1.586 56.905 55.300 0.032 0.000 1.107 131 M CB -0.523 32.140 32.600 0.105 0.000 1.356 131 M HN 0.420 nan 8.290 nan 0.000 0.406 132 I N -0.107 120.346 120.570 -0.195 0.000 2.142 132 I HA -0.337 3.833 4.170 -0.001 0.000 0.240 132 I C 2.547 178.456 176.117 -0.347 0.000 1.078 132 I CA 1.453 62.418 61.300 -0.559 0.000 1.343 132 I CB -0.532 37.036 38.000 -0.720 0.000 1.046 132 I HN 0.321 nan 8.210 nan 0.000 0.405 133 K N 1.079 121.372 120.400 -0.178 0.000 2.063 133 K HA -0.263 4.056 4.320 -0.001 0.000 0.208 133 K C 2.061 178.642 176.600 -0.032 0.000 1.048 133 K CA 1.812 58.047 56.287 -0.086 0.000 0.928 133 K CB -0.227 32.241 32.500 -0.052 0.000 0.713 133 K HN 0.298 nan 8.250 nan 0.000 0.442 134 N N 0.623 119.313 118.700 -0.016 0.000 2.188 134 N HA -0.155 4.584 4.740 -0.001 0.000 0.184 134 N C 1.864 177.401 175.510 0.045 0.000 1.018 134 N CA 1.053 54.113 53.050 0.016 0.000 0.858 134 N CB 0.014 38.514 38.487 0.022 0.000 0.989 134 N HN 0.198 nan 8.380 nan 0.000 0.426 135 L N 0.877 122.145 121.223 0.076 0.000 2.156 135 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 135 L C 2.465 179.453 176.870 0.197 0.000 1.095 135 L CA 0.842 55.785 54.840 0.173 0.000 0.770 135 L CB -0.150 42.115 42.059 0.343 0.000 0.914 135 L HN 0.053 nan 8.230 nan 0.000 0.439 136 K N -0.031 120.468 120.400 0.165 0.000 2.148 136 K HA -0.160 4.159 4.320 -0.001 0.000 0.204 136 K C 1.926 178.572 176.600 0.078 0.000 1.050 136 K CA 1.103 57.475 56.287 0.143 0.000 0.942 136 K CB 0.022 32.572 32.500 0.084 0.000 0.724 136 K HN 0.344 nan 8.250 nan 0.000 0.446 137 E N 0.569 120.801 120.200 0.053 0.000 2.150 137 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 137 E C 1.451 178.072 176.600 0.035 0.000 0.985 137 E CA 0.807 57.228 56.400 0.035 0.000 0.814 137 E CB 0.152 29.867 29.700 0.025 0.000 0.752 137 E HN 0.315 nan 8.360 nan 0.000 0.466 138 Q N -0.731 119.096 119.800 0.045 0.000 2.365 138 Q HA 0.063 4.402 4.340 -0.001 0.000 0.203 138 Q C 0.781 176.800 176.000 0.031 0.000 0.929 138 Q CA 0.375 56.199 55.803 0.035 0.000 0.948 138 Q CB 0.797 29.558 28.738 0.038 0.000 1.043 138 Q HN 0.395 nan 8.270 nan 0.000 0.505 139 G N 0.180 109.004 108.800 0.040 0.000 2.157 139 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.248 139 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.248 139 G C 0.182 175.098 174.900 0.027 0.000 0.979 139 G CA 0.027 45.145 45.100 0.030 0.000 0.650 139 G HN 0.226 nan 8.290 nan 0.000 0.529 140 V N 2.287 122.232 119.914 0.051 0.000 2.572 140 V HA 0.500 4.620 4.120 -0.001 0.000 0.291 140 V C 1.150 177.262 176.094 0.030 0.000 1.039 140 V CA 0.557 62.858 62.300 0.002 0.000 1.055 140 V CB 1.097 32.918 31.823 -0.003 0.000 0.969 140 V HN 0.687 nan 8.190 nan 0.000 0.482 141 T N 2.008 116.502 114.554 -0.102 0.000 2.799 141 T HA 0.633 4.982 4.350 -0.001 0.000 0.286 141 T C -0.752 173.819 174.700 -0.216 0.000 0.973 141 T CA -0.336 61.733 62.100 -0.053 0.000 1.035 141 T CB 0.532 69.369 68.868 -0.051 0.000 0.932 141 T HN 0.275 nan 8.240 nan 0.000 0.469 142 F N 3.219 123.153 119.950 -0.027 0.000 2.366 142 F HA 0.380 4.907 4.527 -0.001 0.000 0.357 142 F C -1.671 174.108 175.800 -0.035 0.000 1.107 142 F CA -1.761 56.218 58.000 -0.036 0.000 1.208 142 F CB 0.312 39.289 39.000 -0.037 0.000 1.464 142 F HN 0.514 nan 8.300 nan 0.000 0.501 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.116 63.100 0.027 0.000 0.800 143 P CB 0.000 31.693 31.700 -0.012 0.000 0.726