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 1alc_1_A DATA FIRST_RESID 1 DATA SEQUENCE KQFTKcELSQ NLYDIDGYGR IALPELIcTM FHTSGYDTQA IVENDESTEY DATA SEQUENCE GLFQISNALW cKSSQSPQSR NIcDITcDKF LDDDITDDIM cAKKILDIKG DATA SEQUENCE IDYWIAHKAL cTEKLEQWLc EK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.340 176.600 -0.433 0.000 0.988 1 K CA 0.000 56.106 56.287 -0.302 0.000 0.838 1 K CB 0.000 32.254 32.500 -0.410 0.000 1.064 2 Q N 3.371 122.960 119.800 -0.352 0.000 2.271 2 Q HA 0.377 4.712 4.340 -0.007 0.000 0.258 2 Q C -0.905 174.896 176.000 -0.331 0.000 0.936 2 Q CA -0.593 55.071 55.803 -0.232 0.000 0.909 2 Q CB 1.065 29.777 28.738 -0.043 0.000 1.253 2 Q HN 0.365 nan 8.270 nan 0.000 0.440 3 F N -0.127 119.874 119.950 0.085 0.000 2.408 3 F HA 0.330 4.852 4.527 -0.008 0.000 0.325 3 F C 1.073 176.880 175.800 0.012 0.000 1.082 3 F CA -0.415 57.581 58.000 -0.007 0.000 1.032 3 F CB 1.247 40.180 39.000 -0.112 0.000 1.259 3 F HN 0.274 nan 8.300 nan 0.000 0.503 4 T N 0.209 114.845 114.554 0.137 0.000 2.927 4 T HA 0.157 4.502 4.350 -0.007 0.000 0.281 4 T C 1.217 175.807 174.700 -0.183 0.000 0.998 4 T CA -0.599 61.529 62.100 0.047 0.000 1.019 4 T CB 1.197 70.086 68.868 0.036 0.000 1.061 4 T HN 0.634 nan 8.240 nan 0.000 0.518 5 K N 0.917 121.213 120.400 -0.174 0.000 2.044 5 K HA -0.106 4.209 4.320 -0.007 0.000 0.210 5 K C 2.196 178.683 176.600 -0.189 0.000 1.049 5 K CA 1.718 57.845 56.287 -0.267 0.000 0.927 5 K CB -0.542 31.969 32.500 0.018 0.000 0.713 5 K HN 0.676 nan 8.250 nan 0.000 0.443 6 c N 1.250 119.790 118.600 -0.100 0.000 2.457 6 c HA -0.031 4.535 4.570 -0.007 0.000 0.278 6 c C 2.657 176.691 174.090 -0.094 0.000 1.309 6 c CA 0.945 57.230 56.329 -0.074 0.000 1.735 6 c CB -0.671 41.808 42.510 -0.052 0.000 1.992 6 c HN 0.657 nan 8.230 nan 0.000 0.493 7 E N 0.249 120.400 120.200 -0.081 0.000 2.153 7 E HA -0.201 4.145 4.350 -0.007 0.000 0.194 7 E C 2.064 178.562 176.600 -0.170 0.000 0.988 7 E CA 1.077 57.443 56.400 -0.057 0.000 0.811 7 E CB -0.339 29.397 29.700 0.061 0.000 0.746 7 E HN 0.495 nan 8.360 nan 0.000 0.466 8 L N 0.893 121.955 121.223 -0.268 0.000 2.127 8 L HA -0.031 4.305 4.340 -0.007 0.000 0.203 8 L C 2.529 179.257 176.870 -0.238 0.000 1.080 8 L CA 1.647 56.242 54.840 -0.409 0.000 0.768 8 L CB -0.831 40.917 42.059 -0.518 0.000 0.924 8 L HN 0.240 nan 8.230 nan 0.000 0.444 9 S N -0.613 114.996 115.700 -0.152 0.000 2.400 9 S HA -0.232 4.234 4.470 -0.007 0.000 0.232 9 S C 1.837 176.439 174.600 0.003 0.000 1.025 9 S CA 1.312 59.492 58.200 -0.034 0.000 0.993 9 S CB 0.021 63.228 63.200 0.010 0.000 0.808 9 S HN 0.487 nan 8.310 nan 0.000 0.478 10 Q N 0.460 120.216 119.800 -0.074 0.000 2.020 10 Q HA -0.083 4.253 4.340 -0.007 0.000 0.202 10 Q C 1.765 177.734 176.000 -0.052 0.000 0.982 10 Q CA 1.500 57.248 55.803 -0.092 0.000 0.838 10 Q CB -0.242 28.432 28.738 -0.107 0.000 0.899 10 Q HN 0.503 nan 8.270 nan 0.000 0.423 11 N N 0.065 118.706 118.700 -0.099 0.000 2.459 11 N HA -0.031 4.705 4.740 -0.007 0.000 0.181 11 N C 0.908 176.378 175.510 -0.066 0.000 1.046 11 N CA 0.763 53.752 53.050 -0.102 0.000 0.904 11 N CB 0.263 38.626 38.487 -0.207 0.000 0.964 11 N HN 0.229 nan 8.380 nan 0.000 0.444 12 L N -0.500 120.697 121.223 -0.045 0.000 2.965 12 L HA 0.176 4.511 4.340 -0.007 0.000 0.254 12 L C 1.141 178.036 176.870 0.042 0.000 1.220 12 L CA -0.221 54.603 54.840 -0.026 0.000 1.023 12 L CB -0.106 41.922 42.059 -0.052 0.000 1.355 12 L HN -0.038 nan 8.230 nan 0.000 0.545 13 Y N 1.359 121.620 120.300 -0.066 0.000 2.128 13 Y HA -0.265 4.280 4.550 -0.007 0.000 0.284 13 Y C 1.997 177.878 175.900 -0.031 0.000 1.154 13 Y CA 1.579 59.654 58.100 -0.042 0.000 1.149 13 Y CB 0.097 38.535 38.460 -0.035 0.000 0.976 13 Y HN 0.223 nan 8.280 nan 0.000 0.505 14 D N 0.595 120.994 120.400 -0.002 0.000 2.396 14 D HA -0.036 4.599 4.640 -0.007 0.000 0.255 14 D C 1.502 177.757 176.300 -0.076 0.000 1.224 14 D CA 0.694 54.657 54.000 -0.062 0.000 0.894 14 D CB -0.523 40.271 40.800 -0.011 0.000 0.939 14 D HN 0.632 nan 8.370 nan 0.000 0.506 15 I N -2.627 117.885 120.570 -0.097 0.000 4.181 15 I HA 0.169 4.335 4.170 -0.007 0.000 0.331 15 I C 0.264 176.364 176.117 -0.030 0.000 1.312 15 I CA -0.324 60.928 61.300 -0.080 0.000 1.146 15 I CB 0.392 38.311 38.000 -0.136 0.000 1.074 15 I HN -0.319 nan 8.210 nan 0.000 0.402 16 D N 2.443 122.781 120.400 -0.103 0.000 2.487 16 D HA 0.287 4.922 4.640 -0.007 0.000 0.243 16 D C 1.469 177.733 176.300 -0.060 0.000 1.154 16 D CA 2.020 55.955 54.000 -0.108 0.000 0.876 16 D CB 0.618 41.279 40.800 -0.231 0.000 1.161 16 D HN 0.575 nan 8.370 nan 0.000 0.478 17 G N 3.217 111.998 108.800 -0.031 0.000 2.184 17 G HA2 -0.354 3.602 3.960 -0.007 0.000 0.264 17 G HA3 -0.354 3.602 3.960 -0.007 0.000 0.264 17 G C 0.300 175.186 174.900 -0.023 0.000 0.975 17 G CA 0.397 45.478 45.100 -0.031 0.000 0.642 17 G HN 0.655 nan 8.290 nan 0.000 0.536 18 Y N 1.457 121.707 120.300 -0.084 0.000 2.677 18 Y HA 0.337 4.882 4.550 -0.008 0.000 0.335 18 Y C 1.564 177.423 175.900 -0.068 0.000 1.162 18 Y CA 1.101 59.154 58.100 -0.077 0.000 1.483 18 Y CB 0.248 38.655 38.460 -0.090 0.000 1.209 18 Y HN 1.281 nan 8.280 nan 0.000 0.528 19 G N 5.441 113.884 108.800 -0.594 0.000 2.187 19 G HA2 -0.407 3.549 3.960 -0.007 0.000 0.261 19 G HA3 -0.407 3.549 3.960 -0.007 0.000 0.261 19 G C 0.485 175.309 174.900 -0.125 0.000 1.000 19 G CA 0.512 45.422 45.100 -0.317 0.000 0.718 19 G HN 1.262 nan 8.290 nan 0.000 0.519 20 R N -2.689 117.744 120.500 -0.112 0.000 3.774 20 R HA -0.238 4.098 4.340 -0.007 0.000 0.320 20 R C 0.614 176.895 176.300 -0.031 0.000 1.175 20 R CA 1.611 57.675 56.100 -0.060 0.000 0.849 20 R CB -3.058 27.216 30.300 -0.044 0.000 1.365 20 R HN 1.661 nan 8.270 nan 0.000 0.502 21 I N -2.390 118.164 120.570 -0.026 0.000 2.499 21 I HA 0.770 4.935 4.170 -0.007 0.000 0.296 21 I C 0.557 176.665 176.117 -0.015 0.000 0.992 21 I CA -0.633 60.653 61.300 -0.023 0.000 1.297 21 I CB 1.559 39.535 38.000 -0.039 0.000 1.410 21 I HN 0.203 nan 8.210 nan 0.000 0.507 22 A N 5.255 128.073 122.820 -0.005 0.000 2.301 22 A HA 0.457 4.773 4.320 -0.007 0.000 0.312 22 A C 0.634 178.215 177.584 -0.004 0.000 1.182 22 A CA -0.689 51.352 52.037 0.006 0.000 0.826 22 A CB 1.049 20.072 19.000 0.038 0.000 1.134 22 A HN 0.996 nan 8.150 nan 0.000 0.501 23 L N 3.962 125.179 121.223 -0.008 0.000 2.013 23 L HA -0.051 4.284 4.340 -0.007 0.000 0.212 23 L C -0.882 176.001 176.870 0.022 0.000 1.073 23 L CA 2.748 57.585 54.840 -0.005 0.000 0.753 23 L CB -1.170 40.889 42.059 -0.000 0.000 0.890 23 L HN 0.516 nan 8.230 nan 0.000 0.432 24 P HA -0.188 nan 4.420 nan 0.000 0.217 24 P C 1.460 178.765 177.300 0.009 0.000 1.150 24 P CA 1.561 64.739 63.100 0.131 0.000 0.832 24 P CB -0.004 31.819 31.700 0.205 0.000 0.787 25 E N -0.217 119.993 120.200 0.016 0.000 2.038 25 E HA -0.206 4.140 4.350 -0.007 0.000 0.195 25 E C 1.945 178.505 176.600 -0.066 0.000 1.000 25 E CA 1.070 57.484 56.400 0.023 0.000 0.803 25 E CB -0.771 28.995 29.700 0.111 0.000 0.750 25 E HN 0.099 nan 8.360 nan 0.000 0.448 26 L N 0.404 121.566 121.223 -0.102 0.000 2.141 26 L HA -0.144 4.191 4.340 -0.007 0.000 0.209 26 L C 2.086 178.862 176.870 -0.157 0.000 1.094 26 L CA 0.767 55.502 54.840 -0.174 0.000 0.763 26 L CB -0.103 41.844 42.059 -0.187 0.000 0.908 26 L HN 0.268 nan 8.230 nan 0.000 0.437 27 I N -0.540 119.965 120.570 -0.107 0.000 2.202 27 I HA -0.320 3.846 4.170 -0.007 0.000 0.242 27 I C 2.870 178.861 176.117 -0.210 0.000 1.091 27 I CA 1.380 62.666 61.300 -0.022 0.000 1.368 27 I CB -1.737 36.324 38.000 0.103 0.000 1.058 27 I HN 0.528 nan 8.210 nan 0.000 0.410 28 c N 1.235 119.404 118.600 -0.718 0.000 2.413 28 c HA -0.219 4.347 4.570 -0.007 0.000 0.276 28 c C 3.074 176.885 174.090 -0.465 0.000 1.236 28 c CA 2.048 57.478 56.329 -1.498 0.000 1.735 28 c CB -1.095 40.492 42.510 -1.539 0.000 2.031 28 c HN 0.536 nan 8.230 nan 0.000 0.474 29 T N 1.477 115.892 114.554 -0.232 0.000 2.684 29 T HA -0.159 4.187 4.350 -0.007 0.000 0.267 29 T C 1.838 176.480 174.700 -0.096 0.000 1.036 29 T CA 1.996 64.045 62.100 -0.085 0.000 1.148 29 T CB -0.277 68.513 68.868 -0.131 0.000 0.863 29 T HN 0.445 nan 8.240 nan 0.000 0.436 30 M N 0.563 120.096 119.600 -0.112 0.000 2.159 30 M HA 0.079 4.555 4.480 -0.007 0.000 0.263 30 M C 2.078 178.308 176.300 -0.117 0.000 1.063 30 M CA 1.045 56.314 55.300 -0.051 0.000 1.110 30 M CB -1.485 31.142 32.600 0.045 0.000 1.374 30 M HN 0.264 nan 8.290 nan 0.000 0.411 31 F N 1.605 121.358 119.950 -0.328 0.000 2.069 31 F HA -0.248 4.276 4.527 -0.005 0.000 0.298 31 F C 2.535 178.077 175.800 -0.429 0.000 1.113 31 F CA 1.928 59.547 58.000 -0.636 0.000 1.214 31 F CB -0.664 38.050 39.000 -0.477 0.000 0.978 31 F HN 0.273 nan 8.300 nan 0.000 0.474 32 H N -1.068 117.740 119.070 -0.435 0.000 2.495 32 H HA -0.026 4.527 4.556 -0.005 0.000 0.287 32 H C 2.075 177.225 175.328 -0.297 0.000 1.033 32 H CA 1.545 57.328 56.048 -0.441 0.000 1.307 32 H CB -0.495 29.175 29.762 -0.153 0.000 1.401 32 H HN 0.321 nan 8.280 nan 0.000 0.555 33 T N -0.041 114.453 114.554 -0.100 0.000 2.809 33 T HA -0.078 4.268 4.350 -0.007 0.000 0.260 33 T C 1.962 176.630 174.700 -0.053 0.000 1.039 33 T CA 1.689 63.784 62.100 -0.008 0.000 1.141 33 T CB 0.035 68.973 68.868 0.118 0.000 0.869 33 T HN 0.465 nan 8.240 nan 0.000 0.437 34 S N -1.183 114.439 115.700 -0.130 0.000 2.800 34 S HA 0.437 4.903 4.470 -0.007 0.000 0.266 34 S C 1.436 175.934 174.600 -0.170 0.000 1.029 34 S CA 0.474 58.614 58.200 -0.100 0.000 1.302 34 S CB 0.227 63.414 63.200 -0.022 0.000 1.212 34 S HN 0.692 nan 8.310 nan 0.000 0.683 35 G N 1.592 110.182 108.800 -0.350 0.000 2.198 35 G HA2 -0.338 3.617 3.960 -0.007 0.000 0.260 35 G HA3 -0.338 3.617 3.960 -0.007 0.000 0.260 35 G C 0.300 175.062 174.900 -0.230 0.000 1.025 35 G CA 0.206 45.044 45.100 -0.436 0.000 0.769 35 G HN 1.158 nan 8.290 nan 0.000 0.507 36 Y N -2.620 117.721 120.300 0.069 0.000 4.032 36 Y HA -0.210 4.336 4.550 -0.005 0.000 0.230 36 Y C 0.648 176.606 175.900 0.097 0.000 1.202 36 Y CA 0.415 58.589 58.100 0.124 0.000 1.878 36 Y CB -1.746 36.850 38.460 0.226 0.000 1.586 36 Y HN 0.502 nan 8.280 nan 0.000 0.673 37 D N 1.100 121.572 120.400 0.121 0.000 2.280 37 D HA 0.240 4.875 4.640 -0.007 0.000 0.236 37 D C 1.160 177.482 176.300 0.037 0.000 1.082 37 D CA 0.327 54.351 54.000 0.040 0.000 0.834 37 D CB 1.489 42.296 40.800 0.010 0.000 1.100 37 D HN 0.216 nan 8.370 nan 0.000 0.486 38 T N 0.875 115.437 114.554 0.013 0.000 3.035 38 T HA -0.093 4.252 4.350 -0.007 0.000 0.268 38 T C 1.201 175.946 174.700 0.074 0.000 1.109 38 T CA 0.965 63.097 62.100 0.054 0.000 1.119 38 T CB 0.017 68.917 68.868 0.053 0.000 0.900 38 T HN 0.415 nan 8.240 nan 0.000 0.503 39 Q N 0.564 120.393 119.800 0.049 0.000 2.247 39 Q HA 0.529 4.865 4.340 -0.007 0.000 0.204 39 Q C 0.620 176.666 176.000 0.078 0.000 0.872 39 Q CA -0.365 55.479 55.803 0.068 0.000 0.951 39 Q CB 0.478 29.238 28.738 0.036 0.000 1.099 39 Q HN 0.659 nan 8.270 nan 0.000 0.501 40 A N 1.423 124.284 122.820 0.069 0.000 2.548 40 A HA 0.243 4.558 4.320 -0.007 0.000 0.247 40 A C -0.249 177.380 177.584 0.075 0.000 1.067 40 A CA 0.442 52.510 52.037 0.052 0.000 0.757 40 A CB -0.053 18.969 19.000 0.037 0.000 0.996 40 A HN 0.343 nan 8.150 nan 0.000 0.504 41 I N 3.036 123.629 120.570 0.037 0.000 2.499 41 I HA 0.388 4.554 4.170 -0.007 0.000 0.288 41 I C -1.049 175.034 176.117 -0.058 0.000 1.048 41 I CA -0.670 60.627 61.300 -0.005 0.000 1.062 41 I CB 2.283 40.323 38.000 0.066 0.000 1.238 41 I HN 0.297 nan 8.210 nan 0.000 0.426 42 V N 5.184 125.021 119.914 -0.128 0.000 2.524 42 V HA 0.307 4.422 4.120 -0.007 0.000 0.297 42 V C -0.194 175.824 176.094 -0.127 0.000 1.035 42 V CA -0.690 61.552 62.300 -0.096 0.000 0.867 42 V CB 2.063 33.852 31.823 -0.056 0.000 1.004 42 V HN 0.634 nan 8.190 nan 0.000 0.426 43 E N 3.839 123.989 120.200 -0.083 0.000 2.229 43 E HA 0.333 4.678 4.350 -0.007 0.000 0.283 43 E C -0.065 176.509 176.600 -0.043 0.000 1.030 43 E CA -0.043 56.318 56.400 -0.064 0.000 0.836 43 E CB 1.350 31.028 29.700 -0.036 0.000 1.068 43 E HN 0.704 nan 8.360 nan 0.000 0.401 44 N N 2.859 121.536 118.700 -0.037 0.000 2.433 44 N HA -0.032 4.703 4.740 -0.007 0.000 0.213 44 N C 0.630 176.130 175.510 -0.016 0.000 1.032 44 N CA 0.443 53.478 53.050 -0.026 0.000 1.047 44 N CB 0.314 38.786 38.487 -0.024 0.000 1.293 44 N HN 0.503 nan 8.380 nan 0.000 0.524 45 D N 0.192 120.586 120.400 -0.009 0.000 2.943 45 D HA 0.083 4.719 4.640 -0.007 0.000 0.282 45 D C 1.114 177.413 176.300 -0.001 0.000 1.148 45 D CA 0.702 54.699 54.000 -0.005 0.000 1.006 45 D CB 0.274 41.072 40.800 -0.003 0.000 1.168 45 D HN 0.221 nan 8.370 nan 0.000 0.450 46 E N 0.876 121.078 120.200 0.003 0.000 2.564 46 E HA 0.071 4.416 4.350 -0.007 0.000 0.203 46 E C 1.067 177.676 176.600 0.015 0.000 0.867 46 E CA 0.171 56.577 56.400 0.009 0.000 1.250 46 E CB 0.596 30.303 29.700 0.012 0.000 1.215 46 E HN 0.161 nan 8.360 nan 0.000 0.566 47 S N 1.140 116.850 115.700 0.017 0.000 2.608 47 S HA 0.350 4.816 4.470 -0.007 0.000 0.261 47 S C 0.267 174.860 174.600 -0.011 0.000 1.314 47 S CA -0.193 58.024 58.200 0.028 0.000 0.992 47 S CB 1.264 64.489 63.200 0.043 0.000 0.935 47 S HN 0.011 nan 8.310 nan 0.000 0.564 48 T N 0.821 115.354 114.554 -0.037 0.000 2.896 48 T HA 0.562 4.907 4.350 -0.007 0.000 0.297 48 T C -1.279 173.218 174.700 -0.337 0.000 1.108 48 T CA -0.740 61.219 62.100 -0.234 0.000 1.004 48 T CB 1.674 70.314 68.868 -0.379 0.000 1.159 48 T HN 0.726 nan 8.240 nan 0.000 0.499 49 E N 0.331 120.286 120.200 -0.408 0.000 2.222 49 E HA 0.571 4.917 4.350 -0.007 0.000 0.267 49 E C -1.503 174.889 176.600 -0.347 0.000 0.884 49 E CA -0.663 55.611 56.400 -0.210 0.000 0.764 49 E CB 1.606 31.311 29.700 0.008 0.000 1.169 49 E HN 0.529 nan 8.360 nan 0.000 0.413 50 Y N 0.803 121.241 120.300 0.230 0.000 2.485 50 Y HA 0.619 5.167 4.550 -0.004 0.000 0.345 50 Y C 0.866 176.914 175.900 0.247 0.000 0.998 50 Y CA -0.309 57.931 58.100 0.233 0.000 1.059 50 Y CB 2.157 40.788 38.460 0.286 0.000 1.234 50 Y HN 0.754 nan 8.280 nan 0.000 0.461 51 G N 1.099 110.105 108.800 0.343 0.000 2.698 51 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.233 51 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.233 51 G C 0.498 175.464 174.900 0.110 0.000 1.352 51 G CA 0.100 45.334 45.100 0.224 0.000 0.879 51 G HN 0.963 nan 8.290 nan 0.000 0.567 52 L N -1.270 119.934 121.223 -0.033 0.000 2.131 52 L HA 0.136 4.472 4.340 -0.007 0.000 0.210 52 L C 2.505 179.260 176.870 -0.190 0.000 1.092 52 L CA 2.453 57.181 54.840 -0.187 0.000 0.759 52 L CB -0.253 41.574 42.059 -0.385 0.000 0.903 52 L HN 0.502 nan 8.230 nan 0.000 0.435 53 F N -0.787 119.231 119.950 0.114 0.000 2.754 53 F HA 0.142 4.663 4.527 -0.009 0.000 0.297 53 F C 0.990 177.035 175.800 0.408 0.000 1.122 53 F CA -0.400 57.732 58.000 0.220 0.000 1.400 53 F CB -0.251 38.809 39.000 0.099 0.000 1.117 53 F HN 0.036 nan 8.300 nan 0.000 0.587 54 Q N 1.040 121.080 119.800 0.400 0.000 2.453 54 Q HA -0.213 4.123 4.340 -0.007 0.000 0.330 54 Q C -0.368 175.867 176.000 0.392 0.000 1.417 54 Q CA 0.326 56.328 55.803 0.332 0.000 0.902 54 Q CB -1.875 27.034 28.738 0.284 0.000 1.154 54 Q HN 0.513 nan 8.270 nan 0.000 0.395 55 I N -1.726 119.074 120.570 0.383 0.000 2.371 55 I HA 0.403 4.569 4.170 -0.007 0.000 0.290 55 I C 0.268 176.684 176.117 0.499 0.000 1.028 55 I CA -0.467 61.025 61.300 0.319 0.000 1.345 55 I CB 1.650 39.716 38.000 0.110 0.000 1.407 55 I HN 0.125 nan 8.210 nan 0.000 0.501 56 S N 4.759 120.781 115.700 0.536 0.000 2.564 56 S HA 0.203 4.669 4.470 -0.007 0.000 0.278 56 S C 1.120 176.002 174.600 0.470 0.000 1.333 56 S CA 0.015 58.501 58.200 0.476 0.000 1.048 56 S CB -0.068 63.408 63.200 0.461 0.000 0.900 56 S HN 0.881 nan 8.310 nan 0.000 0.505 57 N N 3.345 122.272 118.700 0.379 0.000 2.336 57 N HA 0.124 4.859 4.740 -0.007 0.000 0.189 57 N C 1.240 176.842 175.510 0.154 0.000 1.113 57 N CA 0.250 53.483 53.050 0.305 0.000 0.858 57 N CB 0.096 38.821 38.487 0.397 0.000 0.970 57 N HN 0.487 nan 8.380 nan 0.000 0.471 58 A N 0.346 123.242 122.820 0.126 0.000 2.119 58 A HA 0.115 4.430 4.320 -0.007 0.000 0.216 58 A C 1.730 179.278 177.584 -0.061 0.000 1.152 58 A CA 0.667 52.727 52.037 0.038 0.000 0.708 58 A CB -0.113 18.914 19.000 0.044 0.000 0.805 58 A HN 0.405 nan 8.150 nan 0.000 0.460 59 L N -5.035 116.111 121.223 -0.128 0.000 3.174 59 L HA 0.276 4.611 4.340 -0.007 0.000 0.313 59 L C 1.291 177.839 176.870 -0.535 0.000 1.021 59 L CA 0.263 54.839 54.840 -0.440 0.000 1.269 59 L CB -0.054 41.565 42.059 -0.732 0.000 2.173 59 L HN 0.426 nan 8.230 nan 0.000 0.591 60 W N 0.241 121.579 121.300 0.062 0.000 2.588 60 W HA 0.270 4.923 4.660 -0.012 0.000 0.277 60 W C 1.105 177.682 176.519 0.097 0.000 1.221 60 W CA 0.515 57.899 57.345 0.066 0.000 1.355 60 W CB -0.019 29.469 29.460 0.045 0.000 1.083 60 W HN 0.240 nan 8.180 nan 0.000 0.581 61 c N 0.037 118.805 118.600 0.280 0.000 2.913 61 c HA 0.705 5.270 4.570 -0.007 0.000 0.322 61 c C -0.261 173.849 174.090 0.032 0.000 1.292 61 c CA -1.532 54.863 56.329 0.111 0.000 1.649 61 c CB 1.223 43.742 42.510 0.014 0.000 2.139 61 c HN 0.145 nan 8.230 nan 0.000 0.475 62 K N 1.370 121.742 120.400 -0.047 0.000 2.240 62 K HA 0.621 4.937 4.320 -0.007 0.000 0.271 62 K C -0.830 175.724 176.600 -0.078 0.000 1.018 62 K CA 0.486 56.745 56.287 -0.047 0.000 0.874 62 K CB 1.470 33.939 32.500 -0.052 0.000 1.098 62 K HN 0.974 nan 8.250 nan 0.000 0.458 63 S N 1.897 117.579 115.700 -0.030 0.000 2.549 63 S HA 0.169 4.635 4.470 -0.007 0.000 0.280 63 S C 0.856 175.460 174.600 0.007 0.000 1.109 63 S CA -0.231 57.954 58.200 -0.025 0.000 0.905 63 S CB 1.413 64.646 63.200 0.054 0.000 1.081 63 S HN 0.697 nan 8.310 nan 0.000 0.477 64 S N 2.796 118.498 115.700 0.003 0.000 2.465 64 S HA -0.190 4.275 4.470 -0.007 0.000 0.241 64 S C 1.559 176.175 174.600 0.026 0.000 1.000 64 S CA 1.461 59.667 58.200 0.010 0.000 0.964 64 S CB -0.530 62.674 63.200 0.007 0.000 0.763 64 S HN 0.819 nan 8.310 nan 0.000 0.512 65 Q N 0.863 120.693 119.800 0.050 0.000 2.230 65 Q HA 0.069 4.405 4.340 -0.007 0.000 0.202 65 Q C -0.217 175.812 176.000 0.048 0.000 0.963 65 Q CA 0.951 56.790 55.803 0.059 0.000 0.866 65 Q CB 0.158 28.952 28.738 0.094 0.000 0.931 65 Q HN 0.553 nan 8.270 nan 0.000 0.452 66 S N 1.150 116.878 115.700 0.046 0.000 2.312 66 S HA 0.222 4.688 4.470 -0.007 0.000 0.173 66 S C -2.290 172.319 174.600 0.015 0.000 1.488 66 S CA -0.961 57.258 58.200 0.032 0.000 1.239 66 S CB 1.639 64.866 63.200 0.045 0.000 1.215 66 S HN 0.253 nan 8.310 nan 0.000 0.438 67 P HA -0.144 nan 4.420 nan 0.000 0.220 67 P C 0.645 177.939 177.300 -0.009 0.000 1.148 67 P CA 1.068 64.167 63.100 -0.002 0.000 0.803 67 P CB 0.044 31.742 31.700 -0.002 0.000 0.782 68 Q N -0.412 119.382 119.800 -0.010 0.000 2.415 68 Q HA 0.131 4.467 4.340 -0.007 0.000 0.206 68 Q C 1.020 177.003 176.000 -0.030 0.000 0.946 68 Q CA 0.001 55.792 55.803 -0.019 0.000 0.951 68 Q CB -0.596 28.132 28.738 -0.017 0.000 1.026 68 Q HN 0.018 nan 8.270 nan 0.000 0.510 69 S N 0.565 116.249 115.700 -0.026 0.000 2.568 69 S HA 0.081 4.546 4.470 -0.007 0.000 0.282 69 S C 0.901 175.465 174.600 -0.061 0.000 1.338 69 S CA -0.386 57.789 58.200 -0.043 0.000 1.045 69 S CB 0.726 63.914 63.200 -0.019 0.000 0.873 69 S HN 0.407 nan 8.310 nan 0.000 0.516 70 R N 2.551 122.990 120.500 -0.103 0.000 2.236 70 R HA 0.033 4.369 4.340 -0.007 0.000 0.208 70 R C 0.691 176.934 176.300 -0.094 0.000 1.036 70 R CA 0.635 56.667 56.100 -0.113 0.000 1.001 70 R CB -0.481 29.720 30.300 -0.166 0.000 0.896 70 R HN 0.944 nan 8.270 nan 0.000 0.464 71 N N 1.013 119.663 118.700 -0.083 0.000 2.705 71 N HA -0.184 4.552 4.740 -0.007 0.000 0.255 71 N C 0.515 176.020 175.510 -0.007 0.000 1.008 71 N CA -0.363 52.672 53.050 -0.024 0.000 0.742 71 N CB -0.143 38.333 38.487 -0.019 0.000 0.906 71 N HN 0.078 nan 8.380 nan 0.000 0.541 72 I N -0.185 120.359 120.570 -0.043 0.000 2.264 72 I HA -0.239 3.926 4.170 -0.007 0.000 0.248 72 I C 2.311 178.518 176.117 0.151 0.000 1.111 72 I CA 0.973 62.281 61.300 0.014 0.000 1.382 72 I CB -1.434 36.483 38.000 -0.139 0.000 1.060 72 I HN 0.545 nan 8.210 nan 0.000 0.418 73 c N 0.153 118.900 118.600 0.244 0.000 2.576 73 c HA 0.057 4.623 4.570 -0.007 0.000 0.267 73 c C 1.040 175.213 174.090 0.138 0.000 1.364 73 c CA -0.427 56.040 56.329 0.230 0.000 1.723 73 c CB -1.654 41.054 42.510 0.330 0.000 1.778 73 c HN 0.595 nan 8.230 nan 0.000 0.572 74 D N 0.447 120.900 120.400 0.088 0.000 2.697 74 D HA -0.197 4.439 4.640 -0.007 0.000 0.238 74 D C -0.420 175.889 176.300 0.015 0.000 1.152 74 D CA 0.651 54.674 54.000 0.038 0.000 0.666 74 D CB -1.025 39.795 40.800 0.034 0.000 1.037 74 D HN 0.646 nan 8.370 nan 0.000 0.423 75 I N -0.733 119.828 120.570 -0.015 0.000 3.004 75 I HA 0.345 4.511 4.170 -0.007 0.000 0.305 75 I C -0.389 175.614 176.117 -0.189 0.000 1.312 75 I CA -0.705 60.535 61.300 -0.099 0.000 0.992 75 I CB 2.057 39.995 38.000 -0.103 0.000 1.282 75 I HN 0.023 nan 8.210 nan 0.000 0.449 76 T N 3.634 118.054 114.554 -0.223 0.000 2.884 76 T HA 0.130 4.476 4.350 -0.007 0.000 0.298 76 T C 1.113 175.545 174.700 -0.447 0.000 0.998 76 T CA -0.259 61.690 62.100 -0.253 0.000 1.124 76 T CB 0.414 69.172 68.868 -0.183 0.000 0.931 76 T HN 0.750 nan 8.240 nan 0.000 0.531 77 c N 3.661 121.981 118.600 -0.466 0.000 2.409 77 c HA -0.036 4.529 4.570 -0.007 0.000 0.288 77 c C 2.255 175.979 174.090 -0.610 0.000 1.395 77 c CA 0.961 56.890 56.329 -0.667 0.000 1.792 77 c CB -1.720 40.224 42.510 -0.944 0.000 1.847 77 c HN 1.061 nan 8.230 nan 0.000 0.534 78 D N 0.798 120.946 120.400 -0.419 0.000 2.219 78 D HA -0.148 4.488 4.640 -0.007 0.000 0.205 78 D C 1.898 178.097 176.300 -0.168 0.000 0.970 78 D CA 1.045 54.900 54.000 -0.242 0.000 0.851 78 D CB -0.265 40.441 40.800 -0.158 0.000 0.943 78 D HN 0.164 nan 8.370 nan 0.000 0.488 79 K N -0.018 120.218 120.400 -0.274 0.000 2.362 79 K HA -0.037 4.279 4.320 -0.007 0.000 0.200 79 K C 1.142 177.803 176.600 0.102 0.000 1.046 79 K CA 0.451 56.650 56.287 -0.146 0.000 0.952 79 K CB -0.417 31.945 32.500 -0.231 0.000 0.753 79 K HN 0.462 nan 8.250 nan 0.000 0.466 80 F N 0.055 120.028 119.950 0.039 0.000 2.732 80 F HA 0.115 4.637 4.527 -0.008 0.000 0.303 80 F C 1.311 177.177 175.800 0.110 0.000 1.110 80 F CA -0.212 57.852 58.000 0.106 0.000 1.355 80 F CB 0.171 39.270 39.000 0.165 0.000 1.081 80 F HN -0.144 nan 8.300 nan 0.000 0.565 81 L N -0.372 120.989 121.223 0.230 0.000 2.858 81 L HA 0.145 4.481 4.340 -0.007 0.000 0.251 81 L C 0.091 177.028 176.870 0.112 0.000 1.149 81 L CA -0.412 54.523 54.840 0.160 0.000 0.955 81 L CB -0.265 41.866 42.059 0.121 0.000 1.289 81 L HN 0.015 nan 8.230 nan 0.000 0.542 82 D N -1.553 118.919 120.400 0.120 0.000 2.529 82 D HA 0.068 4.704 4.640 -0.007 0.000 0.273 82 D C 0.350 176.708 176.300 0.097 0.000 1.197 82 D CA -0.520 53.533 54.000 0.087 0.000 1.070 82 D CB 0.486 41.330 40.800 0.073 0.000 1.134 82 D HN 0.023 nan 8.370 nan 0.000 0.590 83 D N -2.247 118.198 120.400 0.076 0.000 2.336 83 D HA 0.064 4.699 4.640 -0.007 0.000 0.228 83 D C -0.603 175.774 176.300 0.129 0.000 1.120 83 D CA -0.290 53.760 54.000 0.084 0.000 0.839 83 D CB -0.341 40.479 40.800 0.033 0.000 0.932 83 D HN 0.247 nan 8.370 nan 0.000 0.509 84 D N 0.864 121.341 120.400 0.128 0.000 2.461 84 D HA 0.127 4.762 4.640 -0.007 0.000 0.240 84 D C 1.040 177.431 176.300 0.150 0.000 1.094 84 D CA -0.795 53.281 54.000 0.126 0.000 0.868 84 D CB 0.765 41.623 40.800 0.098 0.000 1.062 84 D HN 0.256 nan 8.370 nan 0.000 0.530 85 I N 0.653 121.311 120.570 0.147 0.000 3.749 85 I HA 0.081 4.247 4.170 -0.007 0.000 0.314 85 I C 0.960 177.154 176.117 0.129 0.000 1.267 85 I CA -0.182 61.201 61.300 0.138 0.000 1.169 85 I CB -0.149 37.893 38.000 0.070 0.000 1.009 85 I HN 0.057 nan 8.210 nan 0.000 0.444 86 T N 2.241 116.857 114.554 0.103 0.000 2.595 86 T HA -0.204 4.142 4.350 -0.007 0.000 0.264 86 T C 1.475 176.229 174.700 0.090 0.000 1.058 86 T CA 2.334 64.478 62.100 0.074 0.000 1.166 86 T CB -0.494 68.408 68.868 0.057 0.000 0.863 86 T HN 0.677 nan 8.240 nan 0.000 0.415 87 D N 2.032 122.517 120.400 0.141 0.000 2.133 87 D HA -0.152 4.484 4.640 -0.007 0.000 0.195 87 D C 1.481 177.903 176.300 0.204 0.000 0.997 87 D CA 1.396 55.516 54.000 0.200 0.000 0.840 87 D CB -0.923 40.034 40.800 0.261 0.000 0.947 87 D HN 0.320 nan 8.370 nan 0.000 0.452 88 D N 0.469 120.970 120.400 0.169 0.000 2.106 88 D HA -0.146 4.489 4.640 -0.007 0.000 0.191 88 D C 2.177 178.401 176.300 -0.126 0.000 0.997 88 D CA 1.026 54.969 54.000 -0.095 0.000 0.834 88 D CB -0.379 40.530 40.800 0.182 0.000 0.956 88 D HN 0.298 nan 8.370 nan 0.000 0.448 89 I N 0.034 120.620 120.570 0.026 0.000 2.208 89 I HA -0.254 3.912 4.170 -0.007 0.000 0.245 89 I C 2.027 177.994 176.117 -0.251 0.000 1.097 89 I CA 0.718 61.915 61.300 -0.172 0.000 1.363 89 I CB -0.101 37.865 38.000 -0.057 0.000 1.051 89 I HN 0.047 nan 8.210 nan 0.000 0.413 90 M N -0.480 119.049 119.600 -0.119 0.000 2.132 90 M HA -0.222 4.253 4.480 -0.007 0.000 0.263 90 M C 2.565 178.793 176.300 -0.121 0.000 1.065 90 M CA 1.419 56.659 55.300 -0.099 0.000 1.122 90 M CB -1.792 30.798 32.600 -0.017 0.000 1.365 90 M HN 0.428 nan 8.290 nan 0.000 0.411 91 c N 0.546 119.078 118.600 -0.114 0.000 2.429 91 c HA -0.050 4.516 4.570 -0.007 0.000 0.277 91 c C 2.939 176.822 174.090 -0.345 0.000 1.262 91 c CA 1.273 57.520 56.329 -0.137 0.000 1.733 91 c CB -1.212 41.294 42.510 -0.006 0.000 2.010 91 c HN 0.596 nan 8.230 nan 0.000 0.483 92 A N 0.211 122.731 122.820 -0.499 0.000 1.908 92 A HA -0.216 4.100 4.320 -0.007 0.000 0.218 92 A C 2.240 179.602 177.584 -0.370 0.000 1.181 92 A CA 2.003 53.700 52.037 -0.566 0.000 0.627 92 A CB -0.647 17.706 19.000 -1.078 0.000 0.818 92 A HN 0.767 nan 8.150 nan 0.000 0.445 93 K N -0.519 119.668 120.400 -0.356 0.000 2.057 93 K HA -0.144 4.171 4.320 -0.007 0.000 0.207 93 K C 2.193 178.732 176.600 -0.102 0.000 1.049 93 K CA 1.648 57.769 56.287 -0.276 0.000 0.931 93 K CB -0.162 32.141 32.500 -0.329 0.000 0.714 93 K HN 0.428 nan 8.250 nan 0.000 0.440 94 K N 0.792 121.114 120.400 -0.130 0.000 2.032 94 K HA -0.123 4.193 4.320 -0.007 0.000 0.209 94 K C 2.065 178.579 176.600 -0.142 0.000 1.048 94 K CA 1.369 57.620 56.287 -0.060 0.000 0.927 94 K CB -0.111 32.391 32.500 0.003 0.000 0.712 94 K HN 0.074 nan 8.250 nan 0.000 0.441 95 I N 1.029 121.338 120.570 -0.435 0.000 2.179 95 I HA -0.320 3.846 4.170 -0.007 0.000 0.242 95 I C 2.115 178.072 176.117 -0.268 0.000 1.088 95 I CA 1.220 62.096 61.300 -0.707 0.000 1.357 95 I CB -0.256 36.956 38.000 -1.313 0.000 1.051 95 I HN 0.131 nan 8.210 nan 0.000 0.409 96 L N 0.198 121.357 121.223 -0.106 0.000 2.083 96 L HA -0.247 4.089 4.340 -0.007 0.000 0.209 96 L C 2.127 179.035 176.870 0.063 0.000 1.083 96 L CA 1.277 56.151 54.840 0.056 0.000 0.752 96 L CB -0.677 41.474 42.059 0.152 0.000 0.899 96 L HN 0.256 nan 8.230 nan 0.000 0.433 97 D N -0.077 120.366 120.400 0.071 0.000 2.117 97 D HA -0.107 4.529 4.640 -0.007 0.000 0.198 97 D C 2.235 178.566 176.300 0.052 0.000 0.982 97 D CA 1.387 55.427 54.000 0.065 0.000 0.828 97 D CB 0.087 40.936 40.800 0.082 0.000 0.967 97 D HN 0.330 nan 8.370 nan 0.000 0.464 98 I N -0.248 120.362 120.570 0.067 0.000 2.512 98 I HA -0.082 4.084 4.170 -0.007 0.000 0.247 98 I C 2.156 178.337 176.117 0.106 0.000 1.094 98 I CA 0.568 61.931 61.300 0.105 0.000 1.427 98 I CB 0.103 38.216 38.000 0.189 0.000 1.149 98 I HN -0.148 nan 8.210 nan 0.000 0.438 99 K N 1.067 121.529 120.400 0.103 0.000 2.078 99 K HA 0.293 4.609 4.320 -0.007 0.000 0.203 99 K C 0.657 177.298 176.600 0.068 0.000 1.043 99 K CA 1.198 57.547 56.287 0.104 0.000 0.960 99 K CB 0.083 32.651 32.500 0.115 0.000 0.761 99 K HN 0.342 nan 8.250 nan 0.000 0.448 100 G N -0.103 108.724 108.800 0.044 0.000 2.555 100 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.686 100 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.686 100 G C 0.243 175.221 174.900 0.131 0.000 1.275 100 G CA -0.286 44.857 45.100 0.072 0.000 0.871 100 G HN 0.234 nan 8.290 nan 0.000 0.603 101 I N 0.069 120.733 120.570 0.156 0.000 2.700 101 I HA -0.094 4.072 4.170 -0.007 0.000 0.261 101 I C 1.623 177.927 176.117 0.313 0.000 1.219 101 I CA 1.543 63.001 61.300 0.264 0.000 1.463 101 I CB -0.055 37.891 38.000 -0.090 0.000 1.092 101 I HN 0.518 nan 8.210 nan 0.000 0.452 102 D N -0.191 120.325 120.400 0.194 0.000 2.378 102 D HA -0.188 4.447 4.640 -0.007 0.000 0.227 102 D C 1.567 177.925 176.300 0.095 0.000 1.012 102 D CA 0.472 54.572 54.000 0.167 0.000 0.905 102 D CB -0.070 40.806 40.800 0.127 0.000 0.895 102 D HN 0.505 nan 8.370 nan 0.000 0.532 103 Y N 0.447 120.703 120.300 -0.073 0.000 2.207 103 Y HA -0.165 4.386 4.550 0.001 0.000 0.287 103 Y C 0.499 176.212 175.900 -0.313 0.000 1.156 103 Y CA 0.948 58.848 58.100 -0.333 0.000 1.182 103 Y CB 0.019 38.003 38.460 -0.794 0.000 0.979 103 Y HN -0.078 nan 8.280 nan 0.000 0.521 104 W N 2.189 123.477 121.300 -0.020 0.000 2.311 104 W HA 0.192 4.848 4.660 -0.008 0.000 0.317 104 W C 1.322 177.824 176.519 -0.029 0.000 1.065 104 W CA -0.886 56.422 57.345 -0.061 0.000 1.364 104 W CB 0.684 30.183 29.460 0.064 0.000 1.233 104 W HN 0.125 nan 8.180 nan 0.000 0.409 105 I N 3.376 123.995 120.570 0.082 0.000 2.423 105 I HA -0.291 3.874 4.170 -0.007 0.000 0.254 105 I C 2.007 178.159 176.117 0.058 0.000 1.151 105 I CA 1.849 63.176 61.300 0.044 0.000 1.421 105 I CB -0.004 37.982 38.000 -0.023 0.000 1.079 105 I HN 0.387 nan 8.210 nan 0.000 0.431 106 A N -0.033 122.840 122.820 0.089 0.000 2.067 106 A HA -0.258 4.058 4.320 -0.007 0.000 0.219 106 A C 2.223 179.814 177.584 0.011 0.000 1.158 106 A CA 1.381 53.422 52.037 0.007 0.000 0.661 106 A CB -1.047 17.980 19.000 0.046 0.000 0.801 106 A HN 0.673 nan 8.150 nan 0.000 0.452 107 H N 0.872 119.957 119.070 0.024 0.000 2.253 107 H HA -0.172 4.379 4.556 -0.008 0.000 0.296 107 H C 1.915 177.241 175.328 -0.003 0.000 1.074 107 H CA 2.212 58.268 56.048 0.014 0.000 1.263 107 H CB 0.006 29.811 29.762 0.072 0.000 1.363 107 H HN 0.572 nan 8.280 nan 0.000 0.489 108 K N 0.575 120.937 120.400 -0.064 0.000 2.097 108 K HA -0.033 4.282 4.320 -0.007 0.000 0.206 108 K C 2.433 178.963 176.600 -0.117 0.000 1.049 108 K CA 0.955 57.176 56.287 -0.110 0.000 0.933 108 K CB -0.115 32.381 32.500 -0.005 0.000 0.717 108 K HN 0.212 nan 8.250 nan 0.000 0.442 109 A N 1.846 124.611 122.820 -0.092 0.000 1.829 109 A HA -0.097 4.219 4.320 -0.007 0.000 0.216 109 A C 1.982 179.492 177.584 -0.125 0.000 1.207 109 A CA 1.508 53.485 52.037 -0.101 0.000 0.622 109 A CB -0.544 18.391 19.000 -0.108 0.000 0.846 109 A HN 0.267 nan 8.150 nan 0.000 0.447 110 L N -1.499 119.619 121.223 -0.175 0.000 2.966 110 L HA 0.158 4.493 4.340 -0.007 0.000 0.262 110 L C -0.358 176.469 176.870 -0.072 0.000 1.165 110 L CA -0.369 54.389 54.840 -0.136 0.000 0.978 110 L CB 0.939 42.810 42.059 -0.312 0.000 1.337 110 L HN 0.385 nan 8.230 nan 0.000 0.563 111 c N 0.710 119.218 118.600 -0.154 0.000 2.878 111 c HA 0.436 5.002 4.570 -0.007 0.000 0.313 111 c C 1.288 175.233 174.090 -0.242 0.000 1.397 111 c CA -0.270 55.974 56.329 -0.142 0.000 1.636 111 c CB -1.246 41.201 42.510 -0.105 0.000 2.075 111 c HN 0.516 nan 8.230 nan 0.000 0.518 112 T N -2.543 111.925 114.554 -0.142 0.000 3.941 112 T HA 0.230 4.575 4.350 -0.007 0.000 0.320 112 T C -0.650 174.038 174.700 -0.019 0.000 0.912 112 T CA -0.156 61.879 62.100 -0.109 0.000 0.989 112 T CB -0.385 68.367 68.868 -0.194 0.000 1.177 112 T HN 0.702 nan 8.240 nan 0.000 0.507 113 E N 1.878 122.096 120.200 0.030 0.000 2.388 113 E HA 0.330 4.675 4.350 -0.007 0.000 0.289 113 E C -1.078 175.596 176.600 0.123 0.000 0.944 113 E CA -1.422 55.014 56.400 0.061 0.000 0.792 113 E CB 1.409 31.134 29.700 0.043 0.000 1.239 113 E HN 0.321 nan 8.360 nan 0.000 0.412 114 K N 2.149 122.617 120.400 0.112 0.000 4.007 114 K HA -0.199 4.117 4.320 -0.007 0.000 0.279 114 K C -0.832 175.915 176.600 0.245 0.000 0.919 114 K CA 0.338 56.703 56.287 0.129 0.000 0.800 114 K CB -1.051 31.504 32.500 0.093 0.000 1.572 114 K HN 0.463 nan 8.250 nan 0.000 0.443 115 L N 1.822 123.206 121.223 0.268 0.000 2.612 115 L HA 0.109 4.445 4.340 -0.007 0.000 0.230 115 L C 2.427 179.510 176.870 0.356 0.000 1.140 115 L CA 0.886 56.006 54.840 0.466 0.000 0.896 115 L CB -0.518 41.695 42.059 0.257 0.000 1.065 115 L HN 0.505 nan 8.230 nan 0.000 0.447 116 E N 0.383 120.683 120.200 0.166 0.000 2.023 116 E HA -0.294 4.052 4.350 -0.007 0.000 0.196 116 E C 1.799 178.377 176.600 -0.036 0.000 1.003 116 E CA 1.698 58.132 56.400 0.056 0.000 0.809 116 E CB 0.110 29.817 29.700 0.013 0.000 0.755 116 E HN 0.708 nan 8.360 nan 0.000 0.449 117 Q N -0.596 119.078 119.800 -0.211 0.000 2.458 117 Q HA -0.184 4.151 4.340 -0.007 0.000 0.215 117 Q C 1.096 176.739 176.000 -0.595 0.000 0.989 117 Q CA 1.789 57.294 55.803 -0.496 0.000 0.895 117 Q CB -0.724 27.561 28.738 -0.755 0.000 0.934 117 Q HN 0.359 nan 8.270 nan 0.000 0.475 118 W N 0.554 121.858 121.300 0.006 0.000 3.330 118 W HA 0.401 5.057 4.660 -0.007 0.000 0.348 118 W C -0.376 176.153 176.519 0.016 0.000 1.205 118 W CA -0.869 56.486 57.345 0.018 0.000 1.841 118 W CB 0.351 29.840 29.460 0.048 0.000 1.084 118 W HN -0.022 nan 8.180 nan 0.000 0.665 119 L N 0.555 121.853 121.223 0.124 0.000 2.375 119 L HA 0.603 4.938 4.340 -0.007 0.000 0.268 119 L C 0.121 177.014 176.870 0.038 0.000 1.058 119 L CA -0.610 54.285 54.840 0.091 0.000 0.803 119 L CB 1.277 43.379 42.059 0.072 0.000 1.212 119 L HN -0.131 nan 8.230 nan 0.000 0.451 120 c N 0.848 119.468 118.600 0.033 0.000 3.241 120 c HA 0.651 5.217 4.570 -0.007 0.000 0.312 120 c C 0.069 174.150 174.090 -0.015 0.000 1.350 120 c CA -0.161 56.167 56.329 -0.002 0.000 1.415 120 c CB 1.917 44.420 42.510 -0.012 0.000 1.770 120 c HN 0.992 nan 8.230 nan 0.000 0.466 121 E N 1.176 121.356 120.200 -0.034 0.000 2.513 121 E HA 0.340 4.685 4.350 -0.007 0.000 0.159 121 E C -0.573 175.993 176.600 -0.057 0.000 0.884 121 E CA 0.110 56.478 56.400 -0.054 0.000 1.351 121 E CB 0.339 30.011 29.700 -0.047 0.000 1.203 121 E HN 0.671 nan 8.360 nan 0.000 0.584 122 K N 0.000 120.372 120.400 -0.046 0.000 2.780 122 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 122 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 122 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543