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 1c44_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSAGDGFKAN LVFKEIEKKL EEEGEQFVKK IGGIFAFKVK DGPGGKEATW DATA SEQUENCE VVDVKNGKGS VLPNSDKKAD CTITMADSDL LALMTGKMNP QSAFFQGKLK DATA SEQUENCE ITGNMGLAMK LQNLQLQPGK AKL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.205 63.200 0.009 0.000 0.593 2 S N 0.782 116.484 115.700 0.003 0.000 2.640 2 S HA 0.632 5.102 4.470 -0.000 0.000 0.262 2 S C 0.773 175.374 174.600 0.002 0.000 1.232 2 S CA -0.062 58.139 58.200 0.001 0.000 0.988 2 S CB 0.719 63.918 63.200 -0.002 0.000 1.034 2 S HN 1.045 nan 8.310 nan 0.000 0.569 3 A N -0.091 122.729 122.820 0.001 0.000 2.606 3 A HA 0.536 4.856 4.320 -0.000 0.000 0.290 3 A C 1.462 179.047 177.584 0.002 0.000 1.174 3 A CA 0.062 52.102 52.037 0.005 0.000 0.958 3 A CB -0.631 18.373 19.000 0.006 0.000 1.194 3 A HN 0.814 nan 8.150 nan 0.000 0.526 4 G N 0.430 109.227 108.800 -0.005 0.000 2.464 4 G HA2 0.069 4.029 3.960 -0.000 0.000 0.217 4 G HA3 0.069 4.029 3.960 -0.000 0.000 0.217 4 G C 0.485 175.369 174.900 -0.026 0.000 1.138 4 G CA 0.817 45.908 45.100 -0.015 0.000 0.793 4 G HN 0.630 nan 8.290 nan 0.000 0.539 5 D N -0.496 119.893 120.400 -0.018 0.000 2.506 5 D HA 0.480 5.120 4.640 -0.000 0.000 0.272 5 D C 0.577 176.883 176.300 0.009 0.000 1.214 5 D CA -0.187 53.797 54.000 -0.027 0.000 1.067 5 D CB 0.223 41.015 40.800 -0.014 0.000 1.117 5 D HN 0.735 nan 8.370 nan 0.000 0.578 6 G N -1.567 107.254 108.800 0.036 0.000 2.879 6 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.686 6 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.686 6 G C -0.781 174.197 174.900 0.129 0.000 1.115 6 G CA -0.845 44.337 45.100 0.136 0.000 0.770 6 G HN 0.322 nan 8.290 nan 0.000 0.601 7 F N 1.619 121.651 119.950 0.137 0.000 2.518 7 F HA 0.312 4.838 4.527 -0.001 0.000 0.359 7 F C 2.067 177.904 175.800 0.063 0.000 1.118 7 F CA 0.306 58.391 58.000 0.141 0.000 1.287 7 F CB 1.025 40.203 39.000 0.297 0.000 1.132 7 F HN 0.574 nan 8.300 nan 0.000 0.587 8 K N 2.007 122.504 120.400 0.161 0.000 2.211 8 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 8 K C 2.035 178.620 176.600 -0.025 0.000 1.050 8 K CA 1.125 57.438 56.287 0.044 0.000 0.945 8 K CB -0.196 32.303 32.500 -0.003 0.000 0.732 8 K HN 0.712 nan 8.250 nan 0.000 0.451 9 A N 1.813 124.635 122.820 0.004 0.000 2.070 9 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 9 A C 1.897 179.223 177.584 -0.430 0.000 1.159 9 A CA 1.629 53.460 52.037 -0.343 0.000 0.656 9 A CB -0.580 18.130 19.000 -0.483 0.000 0.800 9 A HN 0.294 nan 8.150 nan 0.000 0.453 10 N N 0.176 118.851 118.700 -0.042 0.000 2.104 10 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 10 N C 1.521 177.027 175.510 -0.007 0.000 1.024 10 N CA 1.831 54.967 53.050 0.142 0.000 0.853 10 N CB -0.440 38.221 38.487 0.290 0.000 1.008 10 N HN 0.371 nan 8.380 nan 0.000 0.424 11 L N 0.102 121.285 121.223 -0.067 0.000 2.056 11 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 11 L C 2.156 178.890 176.870 -0.228 0.000 1.078 11 L CA 1.186 55.962 54.840 -0.106 0.000 0.749 11 L CB -0.774 41.233 42.059 -0.086 0.000 0.901 11 L HN 0.012 nan 8.230 nan 0.000 0.433 12 V N -0.241 119.437 119.914 -0.394 0.000 2.252 12 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 12 V C 2.341 177.988 176.094 -0.746 0.000 1.056 12 V CA 2.554 64.467 62.300 -0.645 0.000 1.022 12 V CB -0.799 30.433 31.823 -0.984 0.000 0.641 12 V HN 0.421 nan 8.190 nan 0.000 0.445 13 F N -0.187 119.482 119.950 -0.468 0.000 2.367 13 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 13 F C 2.338 178.027 175.800 -0.185 0.000 1.094 13 F CA 1.105 58.862 58.000 -0.406 0.000 1.409 13 F CB -0.255 38.344 39.000 -0.669 0.000 1.064 13 F HN 0.030 nan 8.300 nan 0.000 0.528 14 K N 0.072 120.464 120.400 -0.013 0.000 2.097 14 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 14 K C 1.918 178.486 176.600 -0.053 0.000 1.050 14 K CA 1.074 57.364 56.287 0.005 0.000 0.938 14 K CB -0.082 32.426 32.500 0.013 0.000 0.718 14 K HN 0.135 nan 8.250 nan 0.000 0.442 15 E N 0.855 120.984 120.200 -0.119 0.000 2.107 15 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 15 E C 2.065 178.579 176.600 -0.144 0.000 0.982 15 E CA 0.872 57.195 56.400 -0.129 0.000 0.809 15 E CB -0.085 29.519 29.700 -0.160 0.000 0.756 15 E HN 0.335 nan 8.360 nan 0.000 0.459 16 I N 1.141 121.602 120.570 -0.182 0.000 2.226 16 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 16 I C 2.643 178.684 176.117 -0.126 0.000 1.100 16 I CA 1.219 62.414 61.300 -0.175 0.000 1.374 16 I CB -0.216 37.686 38.000 -0.163 0.000 1.057 16 I HN 0.130 nan 8.210 nan 0.000 0.413 17 E N 1.151 121.319 120.200 -0.053 0.000 2.058 17 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 17 E C 2.155 178.721 176.600 -0.057 0.000 0.997 17 E CA 1.330 57.714 56.400 -0.026 0.000 0.801 17 E CB 0.179 29.892 29.700 0.021 0.000 0.746 17 E HN 0.226 nan 8.360 nan 0.000 0.450 18 K N 0.609 120.972 120.400 -0.061 0.000 2.057 18 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 18 K C 2.129 178.674 176.600 -0.090 0.000 1.049 18 K CA 1.254 57.505 56.287 -0.060 0.000 0.931 18 K CB -0.300 32.168 32.500 -0.052 0.000 0.714 18 K HN -0.002 nan 8.250 nan 0.000 0.440 19 K N 1.448 121.766 120.400 -0.137 0.000 2.097 19 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 19 K C 2.020 178.455 176.600 -0.274 0.000 1.049 19 K CA 0.910 57.081 56.287 -0.194 0.000 0.933 19 K CB -0.194 32.165 32.500 -0.236 0.000 0.717 19 K HN 0.042 nan 8.250 nan 0.000 0.442 20 L N 0.347 121.400 121.223 -0.284 0.000 2.217 20 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 20 L C 2.103 178.909 176.870 -0.106 0.000 1.107 20 L CA 1.033 55.724 54.840 -0.248 0.000 0.783 20 L CB -0.355 41.595 42.059 -0.181 0.000 0.919 20 L HN 0.280 nan 8.230 nan 0.000 0.442 21 E N 0.086 120.239 120.200 -0.078 0.000 2.072 21 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 21 E C 2.017 178.602 176.600 -0.026 0.000 0.985 21 E CA 1.077 57.455 56.400 -0.036 0.000 0.801 21 E CB 0.086 29.771 29.700 -0.026 0.000 0.750 21 E HN 0.375 nan 8.360 nan 0.000 0.452 22 E N 0.798 120.976 120.200 -0.037 0.000 2.028 22 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 22 E C 0.799 177.408 176.600 0.015 0.000 0.984 22 E CA 1.104 57.498 56.400 -0.011 0.000 0.800 22 E CB 0.169 29.861 29.700 -0.014 0.000 0.758 22 E HN 0.217 nan 8.360 nan 0.000 0.448 23 E N -1.124 119.083 120.200 0.013 0.000 2.812 23 E HA 0.229 4.579 4.350 -0.000 0.000 0.211 23 E C 1.245 177.943 176.600 0.163 0.000 0.986 23 E CA 0.158 56.626 56.400 0.114 0.000 1.119 23 E CB 1.011 30.864 29.700 0.256 0.000 1.046 23 E HN 0.211 nan 8.360 nan 0.000 0.474 24 G N 1.795 110.621 108.800 0.044 0.000 2.469 24 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.219 24 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.219 24 G C 1.378 176.380 174.900 0.171 0.000 1.150 24 G CA 0.961 46.102 45.100 0.069 0.000 0.763 24 G HN 0.322 nan 8.290 nan 0.000 0.561 25 E N 0.114 120.389 120.200 0.124 0.000 2.130 25 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 25 E C 2.493 179.174 176.600 0.134 0.000 0.998 25 E CA 1.405 57.870 56.400 0.108 0.000 0.806 25 E CB -0.129 29.614 29.700 0.073 0.000 0.738 25 E HN 0.634 nan 8.360 nan 0.000 0.459 26 Q N -0.588 119.316 119.800 0.174 0.000 2.020 26 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 26 Q C 2.037 178.100 176.000 0.104 0.000 0.982 26 Q CA 1.853 57.730 55.803 0.122 0.000 0.838 26 Q CB -0.223 28.579 28.738 0.107 0.000 0.899 26 Q HN 0.298 nan 8.270 nan 0.000 0.423 27 F N -0.088 119.883 119.950 0.035 0.000 2.126 27 F HA -0.215 4.312 4.527 0.001 0.000 0.299 27 F C 2.257 178.096 175.800 0.066 0.000 1.096 27 F CA 0.786 58.816 58.000 0.049 0.000 1.255 27 F CB -0.713 38.319 39.000 0.053 0.000 0.997 27 F HN -0.101 nan 8.300 nan 0.000 0.479 28 V N -0.003 120.064 119.914 0.255 0.000 2.332 28 V HA -0.304 3.815 4.120 -0.000 0.000 0.248 28 V C 2.339 178.497 176.094 0.108 0.000 1.055 28 V CA 1.858 64.258 62.300 0.166 0.000 1.038 28 V CB -0.531 31.367 31.823 0.126 0.000 0.651 28 V HN 0.298 nan 8.190 nan 0.000 0.450 29 K N -0.254 120.195 120.400 0.082 0.000 2.062 29 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 29 K C 2.232 178.848 176.600 0.028 0.000 1.051 29 K CA 1.213 57.527 56.287 0.044 0.000 0.941 29 K CB -0.139 32.379 32.500 0.031 0.000 0.719 29 K HN 0.398 nan 8.250 nan 0.000 0.440 30 K N 0.022 120.428 120.400 0.009 0.000 2.228 30 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 30 K C 1.863 178.472 176.600 0.015 0.000 1.051 30 K CA 0.644 56.919 56.287 -0.021 0.000 0.960 30 K CB 0.241 32.681 32.500 -0.102 0.000 0.743 30 K HN 0.043 nan 8.250 nan 0.000 0.458 31 I N -0.763 119.850 120.570 0.071 0.000 3.025 31 I HA 0.098 4.268 4.170 -0.000 0.000 0.236 31 I C 1.319 177.512 176.117 0.127 0.000 1.063 31 I CA 1.131 62.518 61.300 0.145 0.000 1.476 31 I CB -1.126 37.036 38.000 0.271 0.000 1.331 31 I HN 0.329 nan 8.210 nan 0.000 0.457 32 G N 1.257 110.136 108.800 0.132 0.000 2.204 32 G HA2 0.004 3.964 3.960 -0.000 0.000 0.244 32 G HA3 0.004 3.964 3.960 -0.000 0.000 0.244 32 G C 0.351 175.266 174.900 0.026 0.000 1.062 32 G CA 0.206 45.349 45.100 0.073 0.000 0.798 32 G HN 0.893 nan 8.290 nan 0.000 0.496 33 G N -1.355 107.458 108.800 0.021 0.000 2.645 33 G HA2 0.687 4.647 3.960 -0.000 0.000 0.292 33 G HA3 0.687 4.647 3.960 -0.000 0.000 0.292 33 G C -0.995 173.806 174.900 -0.165 0.000 1.415 33 G CA -0.874 44.142 45.100 -0.140 0.000 0.785 33 G HN 0.674 nan 8.290 nan 0.000 0.483 34 I N 0.323 120.722 120.570 -0.285 0.000 2.404 34 I HA 0.454 4.624 4.170 -0.000 0.000 0.293 34 I C -1.040 174.848 176.117 -0.381 0.000 0.992 34 I CA -0.497 60.701 61.300 -0.170 0.000 1.149 34 I CB 1.688 39.640 38.000 -0.079 0.000 1.315 34 I HN 0.198 nan 8.210 nan 0.000 0.446 35 F N 4.135 124.104 119.950 0.033 0.000 2.480 35 F HA 0.662 5.189 4.527 -0.001 0.000 0.329 35 F C 0.444 176.213 175.800 -0.051 0.000 1.091 35 F CA -0.655 57.310 58.000 -0.058 0.000 0.972 35 F CB 1.804 40.767 39.000 -0.061 0.000 1.150 35 F HN 0.388 nan 8.300 nan 0.000 0.467 36 A N 3.418 126.238 122.820 0.001 0.000 2.303 36 A HA 0.729 5.049 4.320 -0.000 0.000 0.320 36 A C -1.466 176.088 177.584 -0.051 0.000 1.192 36 A CA -0.415 51.639 52.037 0.029 0.000 0.821 36 A CB 0.088 19.089 19.000 0.002 0.000 1.188 36 A HN 0.605 nan 8.150 nan 0.000 0.492 37 F N 2.254 122.282 119.950 0.130 0.000 2.361 37 F HA 0.322 4.849 4.527 -0.001 0.000 0.364 37 F C 0.666 176.569 175.800 0.172 0.000 1.117 37 F CA -0.077 58.032 58.000 0.182 0.000 1.071 37 F CB 1.774 40.941 39.000 0.277 0.000 1.188 37 F HN 0.438 nan 8.300 nan 0.000 0.464 38 K N 3.875 124.432 120.400 0.261 0.000 2.268 38 K HA 0.440 4.759 4.320 -0.000 0.000 0.276 38 K C -0.888 175.871 176.600 0.264 0.000 1.080 38 K CA -0.494 55.918 56.287 0.209 0.000 0.910 38 K CB 1.575 34.148 32.500 0.122 0.000 1.163 38 K HN 0.293 nan 8.250 nan 0.000 0.465 39 V N 5.205 125.312 119.914 0.321 0.000 2.333 39 V HA 0.184 4.304 4.120 -0.000 0.000 0.274 39 V C 0.198 176.516 176.094 0.372 0.000 1.028 39 V CA -0.673 61.848 62.300 0.368 0.000 0.851 39 V CB 0.762 32.867 31.823 0.469 0.000 1.000 39 V HN 0.584 nan 8.190 nan 0.000 0.456 40 K N 2.037 122.606 120.400 0.282 0.000 2.210 40 K HA 0.414 4.733 4.320 -0.000 0.000 0.236 40 K C 0.011 176.734 176.600 0.205 0.000 1.016 40 K CA -0.731 55.697 56.287 0.234 0.000 0.913 40 K CB 0.652 33.242 32.500 0.148 0.000 1.141 40 K HN 0.606 nan 8.250 nan 0.000 0.462 41 D N -0.069 120.411 120.400 0.134 0.000 2.723 41 D HA -0.135 4.505 4.640 -0.000 0.000 0.236 41 D C 0.457 176.752 176.300 -0.008 0.000 1.138 41 D CA 1.389 55.423 54.000 0.057 0.000 0.676 41 D CB -1.277 39.556 40.800 0.054 0.000 1.069 41 D HN 0.760 nan 8.370 nan 0.000 0.430 42 G N -0.304 108.447 108.800 -0.083 0.000 2.508 42 G HA2 0.518 4.478 3.960 -0.000 0.000 0.278 42 G HA3 0.518 4.478 3.960 -0.000 0.000 0.278 42 G C -2.432 172.196 174.900 -0.452 0.000 1.389 42 G CA -0.898 43.858 45.100 -0.572 0.000 1.050 42 G HN 0.002 nan 8.290 nan 0.000 0.522 43 P HA 0.172 nan 4.420 nan 0.000 0.265 43 P C 0.820 178.015 177.300 -0.175 0.000 1.193 43 P CA 1.369 64.297 63.100 -0.287 0.000 0.765 43 P CB 0.738 32.287 31.700 -0.251 0.000 0.823 44 G N 2.734 111.478 108.800 -0.095 0.000 2.180 44 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.263 44 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.263 44 G C 0.895 175.777 174.900 -0.031 0.000 0.989 44 G CA 0.644 45.716 45.100 -0.047 0.000 0.692 44 G HN 1.085 nan 8.290 nan 0.000 0.526 45 G N -1.403 107.370 108.800 -0.045 0.000 2.143 45 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.249 45 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.249 45 G C 0.430 175.351 174.900 0.035 0.000 0.981 45 G CA 1.182 46.279 45.100 -0.005 0.000 0.665 45 G HN 0.949 nan 8.290 nan 0.000 0.528 46 K N 0.420 120.837 120.400 0.029 0.000 2.180 46 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 46 K C 0.399 177.195 176.600 0.327 0.000 1.014 46 K CA 0.127 56.508 56.287 0.156 0.000 0.913 46 K CB 0.535 33.158 32.500 0.205 0.000 1.008 46 K HN 0.499 nan 8.250 nan 0.000 0.490 47 E N -0.255 120.156 120.200 0.351 0.000 2.312 47 E HA 0.649 4.998 4.350 -0.000 0.000 0.267 47 E C -1.373 175.340 176.600 0.187 0.000 0.894 47 E CA -1.088 55.517 56.400 0.341 0.000 0.773 47 E CB 2.168 31.974 29.700 0.176 0.000 1.241 47 E HN 0.573 nan 8.360 nan 0.000 0.432 48 A N 1.225 124.058 122.820 0.022 0.000 2.606 48 A HA 0.698 5.018 4.320 -0.000 0.000 0.293 48 A C -1.055 176.422 177.584 -0.178 0.000 1.082 48 A CA -0.663 51.184 52.037 -0.317 0.000 0.685 48 A CB 2.123 20.591 19.000 -0.886 0.000 1.284 48 A HN 0.416 nan 8.150 nan 0.000 0.408 49 T N 1.457 115.812 114.554 -0.331 0.000 2.841 49 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 49 T C -1.134 173.391 174.700 -0.292 0.000 1.000 49 T CA -0.129 61.908 62.100 -0.105 0.000 0.977 49 T CB 0.709 69.529 68.868 -0.081 0.000 0.979 49 T HN 0.488 nan 8.240 nan 0.000 0.446 50 W N 1.956 123.078 121.300 -0.298 0.000 2.702 50 W HA 0.611 5.271 4.660 0.000 0.000 0.331 50 W C -0.920 175.447 176.519 -0.254 0.000 1.049 50 W CA -0.825 56.236 57.345 -0.473 0.000 1.230 50 W CB 1.840 30.553 29.460 -1.245 0.000 1.408 50 W HN 0.274 nan 8.180 nan 0.000 0.492 51 V N 3.372 123.312 119.914 0.045 0.000 2.483 51 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 51 V C -0.231 175.966 176.094 0.171 0.000 1.035 51 V CA -0.778 61.595 62.300 0.121 0.000 0.896 51 V CB 1.895 33.750 31.823 0.054 0.000 0.986 51 V HN 0.233 nan 8.190 nan 0.000 0.447 52 V N 3.769 123.869 119.914 0.309 0.000 2.350 52 V HA 0.335 4.455 4.120 -0.000 0.000 0.285 52 V C -0.424 175.862 176.094 0.320 0.000 1.014 52 V CA -0.588 61.908 62.300 0.328 0.000 0.831 52 V CB 1.657 33.754 31.823 0.456 0.000 1.000 52 V HN 0.909 nan 8.190 nan 0.000 0.433 53 D N 4.930 125.450 120.400 0.201 0.000 2.347 53 D HA 0.265 4.905 4.640 -0.000 0.000 0.235 53 D C 0.221 176.630 176.300 0.182 0.000 1.149 53 D CA -0.193 53.902 54.000 0.158 0.000 0.850 53 D CB 1.736 42.591 40.800 0.091 0.000 1.061 53 D HN 0.409 nan 8.370 nan 0.000 0.487 54 V N 2.152 122.208 119.914 0.237 0.000 2.759 54 V HA 0.386 4.506 4.120 -0.000 0.000 0.342 54 V C 0.917 177.117 176.094 0.177 0.000 1.228 54 V CA -0.578 61.864 62.300 0.237 0.000 1.302 54 V CB 0.282 32.310 31.823 0.342 0.000 1.496 54 V HN 0.453 nan 8.190 nan 0.000 0.628 55 K N 0.596 121.064 120.400 0.113 0.000 2.424 55 K HA 0.346 4.666 4.320 -0.000 0.000 0.200 55 K C 0.323 176.956 176.600 0.055 0.000 1.279 55 K CA -0.083 56.244 56.287 0.067 0.000 0.918 55 K CB 0.652 33.169 32.500 0.029 0.000 1.287 55 K HN 0.536 nan 8.250 nan 0.000 0.502 56 N N 0.697 119.430 118.700 0.054 0.000 2.399 56 N HA 0.202 4.942 4.740 -0.000 0.000 0.295 56 N C 0.269 175.807 175.510 0.047 0.000 1.048 56 N CA 0.632 53.707 53.050 0.042 0.000 0.886 56 N CB 1.690 40.196 38.487 0.031 0.000 1.185 56 N HN 0.426 nan 8.380 nan 0.000 0.487 57 G N 2.712 111.536 108.800 0.040 0.000 2.634 57 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.318 57 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.318 57 G C 0.307 175.237 174.900 0.049 0.000 1.207 57 G CA 0.568 45.692 45.100 0.039 0.000 0.987 57 G HN 0.626 nan 8.290 nan 0.000 0.547 58 K N 1.699 122.126 120.400 0.045 0.000 2.455 58 K HA 0.488 4.808 4.320 -0.000 0.000 0.206 58 K C 0.803 177.430 176.600 0.046 0.000 1.027 58 K CA 0.563 56.880 56.287 0.049 0.000 1.113 58 K CB 0.642 33.163 32.500 0.034 0.000 0.850 58 K HN 1.817 nan 8.250 nan 0.000 0.503 59 G N 1.536 110.370 108.800 0.056 0.000 2.795 59 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.664 59 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.664 59 G C -0.540 174.387 174.900 0.045 0.000 1.381 59 G CA -0.412 44.726 45.100 0.063 0.000 0.853 59 G HN 0.355 nan 8.290 nan 0.000 0.545 60 S N -2.363 113.372 115.700 0.059 0.000 2.578 60 S HA 0.707 5.177 4.470 -0.000 0.000 0.272 60 S C -1.145 173.501 174.600 0.077 0.000 1.145 60 S CA -0.172 58.059 58.200 0.052 0.000 0.835 60 S CB 2.019 65.244 63.200 0.043 0.000 1.104 60 S HN 1.947 nan 8.310 nan 0.000 0.458 61 V N 1.866 121.825 119.914 0.076 0.000 2.487 61 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 61 V C -1.353 174.793 176.094 0.086 0.000 1.028 61 V CA -0.583 61.783 62.300 0.110 0.000 0.860 61 V CB 1.165 33.075 31.823 0.144 0.000 0.991 61 V HN 0.792 nan 8.190 nan 0.000 0.427 62 L N 7.323 128.585 121.223 0.065 0.000 2.384 62 L HA 0.489 4.829 4.340 -0.000 0.000 0.261 62 L C -2.565 174.260 176.870 -0.075 0.000 1.024 62 L CA -1.462 53.380 54.840 0.003 0.000 0.899 62 L CB 0.956 43.012 42.059 -0.005 0.000 1.243 62 L HN 0.389 nan 8.230 nan 0.000 0.449 63 P HA 0.109 nan 4.420 nan 0.000 0.268 63 P C -0.106 176.910 177.300 -0.475 0.000 1.204 63 P CA 0.053 62.852 63.100 -0.501 0.000 0.768 63 P CB 0.241 31.731 31.700 -0.351 0.000 0.842 64 N N -1.148 117.163 118.700 -0.649 0.000 2.740 64 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 64 N C -0.444 174.916 175.510 -0.250 0.000 1.062 64 N CA 0.358 53.149 53.050 -0.432 0.000 0.704 64 N CB -1.233 37.037 38.487 -0.362 0.000 0.968 64 N HN 0.372 nan 8.380 nan 0.000 0.547 65 S N 0.431 116.007 115.700 -0.206 0.000 2.541 65 S HA 0.323 4.793 4.470 -0.000 0.000 0.283 65 S C 0.518 175.063 174.600 -0.092 0.000 1.196 65 S CA -0.634 57.495 58.200 -0.119 0.000 1.062 65 S CB 0.922 64.074 63.200 -0.079 0.000 1.009 65 S HN 0.293 nan 8.310 nan 0.000 0.502 66 D N 2.725 123.083 120.400 -0.070 0.000 2.388 66 D HA 0.107 4.747 4.640 -0.000 0.000 0.221 66 D C 0.301 176.578 176.300 -0.039 0.000 1.133 66 D CA -0.284 53.685 54.000 -0.052 0.000 0.831 66 D CB -0.192 40.579 40.800 -0.049 0.000 0.962 66 D HN 0.455 nan 8.370 nan 0.000 0.502 67 K N 2.057 122.436 120.400 -0.035 0.000 2.485 67 K HA -0.051 4.269 4.320 -0.000 0.000 0.277 67 K C 0.542 177.126 176.600 -0.027 0.000 0.990 67 K CA -0.458 55.813 56.287 -0.027 0.000 0.994 67 K CB 0.576 33.065 32.500 -0.019 0.000 0.906 67 K HN 0.106 nan 8.250 nan 0.000 0.488 68 K N 2.461 122.844 120.400 -0.029 0.000 2.436 68 K HA 0.174 4.494 4.320 -0.000 0.000 0.282 68 K C -0.732 175.841 176.600 -0.046 0.000 1.044 68 K CA -0.288 55.978 56.287 -0.035 0.000 1.028 68 K CB 0.885 33.365 32.500 -0.034 0.000 0.919 68 K HN 0.472 nan 8.250 nan 0.000 0.474 69 A N 3.154 125.940 122.820 -0.058 0.000 2.330 69 A HA 0.238 4.558 4.320 -0.000 0.000 0.329 69 A C 0.173 177.680 177.584 -0.127 0.000 1.135 69 A CA -0.907 51.075 52.037 -0.092 0.000 0.817 69 A CB 0.940 19.887 19.000 -0.087 0.000 1.269 69 A HN 0.854 nan 8.150 nan 0.000 0.469 70 D N -0.556 119.726 120.400 -0.198 0.000 2.183 70 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 70 D C 0.308 176.473 176.300 -0.226 0.000 0.969 70 D CA 1.363 55.236 54.000 -0.213 0.000 0.842 70 D CB 0.194 40.832 40.800 -0.271 0.000 0.957 70 D HN 0.446 nan 8.370 nan 0.000 0.484 71 C N 0.456 119.580 119.300 -0.293 0.000 2.686 71 C HA 0.527 4.986 4.460 -0.000 0.000 0.318 71 C C -0.898 174.014 174.990 -0.129 0.000 1.160 71 C CA -0.375 58.523 59.018 -0.199 0.000 1.396 71 C CB 1.278 28.869 27.740 -0.248 0.000 1.924 71 C HN -0.001 nan 8.230 nan 0.000 0.471 72 T N 6.411 120.917 114.554 -0.080 0.000 2.809 72 T HA 0.567 4.917 4.350 -0.000 0.000 0.284 72 T C -0.631 174.027 174.700 -0.071 0.000 0.992 72 T CA -0.072 61.981 62.100 -0.077 0.000 0.957 72 T CB 0.779 69.622 68.868 -0.042 0.000 0.942 72 T HN 0.584 nan 8.240 nan 0.000 0.439 73 I N 2.831 123.316 120.570 -0.142 0.000 2.378 73 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 73 I C 0.064 176.205 176.117 0.040 0.000 0.992 73 I CA -0.553 60.695 61.300 -0.087 0.000 1.154 73 I CB 1.898 39.742 38.000 -0.259 0.000 1.315 73 I HN 0.486 nan 8.210 nan 0.000 0.448 74 T N 7.554 122.159 114.554 0.086 0.000 2.792 74 T HA 0.722 5.072 4.350 -0.000 0.000 0.280 74 T C -0.344 174.439 174.700 0.139 0.000 0.990 74 T CA -0.534 61.641 62.100 0.124 0.000 0.960 74 T CB 1.192 70.114 68.868 0.090 0.000 0.939 74 T HN 0.419 nan 8.240 nan 0.000 0.439 75 M N 1.617 121.320 119.600 0.172 0.000 2.644 75 M HA 0.631 5.111 4.480 -0.000 0.000 0.273 75 M C -0.587 175.804 176.300 0.152 0.000 1.253 75 M CA -1.092 54.297 55.300 0.148 0.000 0.852 75 M CB 2.124 34.819 32.600 0.158 0.000 1.708 75 M HN 0.644 nan 8.290 nan 0.000 0.471 76 A N 0.620 123.509 122.820 0.115 0.000 2.407 76 A HA 0.168 4.488 4.320 -0.000 0.000 0.248 76 A C 0.567 178.226 177.584 0.124 0.000 1.082 76 A CA 0.112 52.217 52.037 0.114 0.000 0.785 76 A CB 0.139 19.182 19.000 0.071 0.000 1.020 76 A HN 0.977 nan 8.150 nan 0.000 0.489 77 D N 1.270 121.763 120.400 0.155 0.000 2.126 77 D HA -0.155 4.485 4.640 -0.000 0.000 0.190 77 D C 1.974 178.312 176.300 0.065 0.000 1.001 77 D CA 2.486 56.581 54.000 0.159 0.000 0.841 77 D CB 0.056 40.967 40.800 0.185 0.000 0.949 77 D HN 0.463 nan 8.370 nan 0.000 0.446 78 S N -0.207 115.515 115.700 0.036 0.000 2.382 78 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 78 S C 1.426 176.028 174.600 0.004 0.000 1.027 78 S CA 1.154 59.359 58.200 0.008 0.000 0.991 78 S CB -0.271 62.931 63.200 0.002 0.000 0.823 78 S HN 0.341 nan 8.310 nan 0.000 0.469 79 D N 1.181 121.595 120.400 0.023 0.000 2.117 79 D HA -0.037 4.602 4.640 -0.000 0.000 0.198 79 D C 1.898 178.204 176.300 0.011 0.000 0.982 79 D CA 0.502 54.515 54.000 0.022 0.000 0.828 79 D CB -0.435 40.389 40.800 0.040 0.000 0.967 79 D HN 0.223 nan 8.370 nan 0.000 0.464 80 L N 0.687 121.921 121.223 0.018 0.000 2.046 80 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 80 L C 2.114 178.920 176.870 -0.106 0.000 1.077 80 L CA 1.265 56.089 54.840 -0.026 0.000 0.747 80 L CB -0.638 41.409 42.059 -0.019 0.000 0.896 80 L HN -0.001 nan 8.230 nan 0.000 0.432 81 L N -0.135 121.028 121.223 -0.099 0.000 2.046 81 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 81 L C 2.501 179.315 176.870 -0.093 0.000 1.077 81 L CA 2.111 56.876 54.840 -0.125 0.000 0.747 81 L CB -1.090 40.915 42.059 -0.090 0.000 0.896 81 L HN 0.294 nan 8.230 nan 0.000 0.432 82 A N -0.633 122.155 122.820 -0.054 0.000 1.902 82 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 82 A C 2.362 179.922 177.584 -0.039 0.000 1.181 82 A CA 1.962 53.976 52.037 -0.038 0.000 0.623 82 A CB -0.974 18.016 19.000 -0.016 0.000 0.818 82 A HN 0.559 nan 8.150 nan 0.000 0.443 83 L N -1.178 120.023 121.223 -0.036 0.000 2.027 83 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 83 L C 2.403 179.237 176.870 -0.060 0.000 1.074 83 L CA 1.470 56.292 54.840 -0.029 0.000 0.745 83 L CB -0.213 41.842 42.059 -0.006 0.000 0.898 83 L HN 0.292 nan 8.230 nan 0.000 0.433 84 M N -0.485 119.049 119.600 -0.109 0.000 2.374 84 M HA -0.073 4.406 4.480 -0.000 0.000 0.264 84 M C 1.693 177.919 176.300 -0.122 0.000 1.067 84 M CA 1.658 56.866 55.300 -0.154 0.000 1.103 84 M CB -1.038 31.400 32.600 -0.270 0.000 1.402 84 M HN 0.481 nan 8.290 nan 0.000 0.444 85 T N -3.857 110.639 114.554 -0.096 0.000 3.176 85 T HA 0.457 4.807 4.350 -0.000 0.000 0.263 85 T C 1.189 175.860 174.700 -0.048 0.000 1.021 85 T CA 0.390 62.445 62.100 -0.075 0.000 0.905 85 T CB 0.063 68.886 68.868 -0.075 0.000 1.057 85 T HN 0.536 nan 8.240 nan 0.000 0.558 86 G N 2.082 110.857 108.800 -0.041 0.000 2.148 86 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 86 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 86 G C 0.971 175.861 174.900 -0.015 0.000 0.981 86 G CA 0.302 45.388 45.100 -0.023 0.000 0.670 86 G HN 0.460 nan 8.290 nan 0.000 0.528 87 K N -0.882 119.507 120.400 -0.018 0.000 2.365 87 K HA 0.307 4.627 4.320 -0.000 0.000 0.197 87 K C 1.168 177.768 176.600 -0.001 0.000 1.042 87 K CA 0.661 56.942 56.287 -0.011 0.000 0.987 87 K CB 0.245 32.736 32.500 -0.016 0.000 0.779 87 K HN 0.639 nan 8.250 nan 0.000 0.484 88 M N 1.368 120.969 119.600 0.002 0.000 2.263 88 M HA 0.230 4.710 4.480 -0.000 0.000 0.295 88 M C -1.071 175.243 176.300 0.024 0.000 1.028 88 M CA -0.476 54.834 55.300 0.016 0.000 0.921 88 M CB 1.673 34.283 32.600 0.017 0.000 1.601 88 M HN -0.123 nan 8.290 nan 0.000 0.440 89 N N 5.764 124.487 118.700 0.038 0.000 2.497 89 N HA 0.178 4.918 4.740 -0.000 0.000 0.268 89 N C -2.124 173.421 175.510 0.060 0.000 1.171 89 N CA -1.041 52.038 53.050 0.047 0.000 0.948 89 N CB 1.445 39.968 38.487 0.060 0.000 1.069 89 N HN 0.441 nan 8.380 nan 0.000 0.460 90 P HA -0.125 nan 4.420 nan 0.000 0.217 90 P C 0.727 178.065 177.300 0.065 0.000 1.150 90 P CA 1.587 64.716 63.100 0.048 0.000 0.832 90 P CB 0.297 32.012 31.700 0.025 0.000 0.787 91 Q N -0.248 119.604 119.800 0.087 0.000 2.046 91 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 91 Q C 2.339 178.493 176.000 0.257 0.000 0.975 91 Q CA 1.650 57.539 55.803 0.144 0.000 0.836 91 Q CB -1.065 27.817 28.738 0.239 0.000 0.896 91 Q HN 0.152 nan 8.270 nan 0.000 0.428 92 S N 1.306 117.149 115.700 0.239 0.000 2.370 92 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 92 S C 2.183 176.882 174.600 0.166 0.000 1.033 92 S CA 1.101 59.442 58.200 0.235 0.000 1.011 92 S CB -0.565 62.718 63.200 0.139 0.000 0.852 92 S HN 0.538 nan 8.310 nan 0.000 0.457 93 A N 1.207 124.096 122.820 0.114 0.000 1.892 93 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 93 A C 1.915 179.536 177.584 0.061 0.000 1.188 93 A CA 1.772 53.856 52.037 0.079 0.000 0.631 93 A CB -0.950 18.094 19.000 0.074 0.000 0.822 93 A HN 0.506 nan 8.150 nan 0.000 0.447 94 F N -0.344 119.537 119.950 -0.114 0.000 2.075 94 F HA -0.146 4.381 4.527 -0.001 0.000 0.297 94 F C 1.939 177.607 175.800 -0.220 0.000 1.113 94 F CA 1.850 59.703 58.000 -0.245 0.000 1.218 94 F CB -0.475 38.247 39.000 -0.464 0.000 0.984 94 F HN 0.215 nan 8.300 nan 0.000 0.472 95 F N 0.394 120.345 119.950 0.003 0.000 2.293 95 F HA -0.135 4.393 4.527 0.001 0.000 0.300 95 F C 2.286 178.006 175.800 -0.134 0.000 1.086 95 F CA 0.957 58.885 58.000 -0.119 0.000 1.375 95 F CB -0.589 38.440 39.000 0.049 0.000 1.045 95 F HN 0.050 nan 8.300 nan 0.000 0.516 96 Q N 0.012 119.853 119.800 0.069 0.000 2.482 96 Q HA 0.110 4.450 4.340 -0.000 0.000 0.209 96 Q C 1.474 177.451 176.000 -0.038 0.000 0.961 96 Q CA 0.579 56.397 55.803 0.024 0.000 0.945 96 Q CB 0.117 28.881 28.738 0.043 0.000 1.012 96 Q HN 0.502 nan 8.270 nan 0.000 0.515 97 G N 1.441 110.170 108.800 -0.119 0.000 2.132 97 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.228 97 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.228 97 G C 0.414 175.275 174.900 -0.064 0.000 1.000 97 G CA 0.277 45.303 45.100 -0.124 0.000 0.693 97 G HN 0.314 nan 8.290 nan 0.000 0.515 98 K N -1.112 119.264 120.400 -0.040 0.000 2.373 98 K HA 0.491 4.811 4.320 -0.000 0.000 0.202 98 K C 0.034 176.657 176.600 0.039 0.000 1.025 98 K CA -0.127 56.166 56.287 0.010 0.000 1.115 98 K CB 0.898 33.413 32.500 0.025 0.000 0.858 98 K HN 0.335 nan 8.250 nan 0.000 0.525 99 L N 0.917 122.162 121.223 0.037 0.000 2.528 99 L HA 0.338 4.678 4.340 -0.000 0.000 0.267 99 L C -1.617 175.328 176.870 0.125 0.000 0.961 99 L CA -0.522 54.379 54.840 0.101 0.000 0.866 99 L CB 1.544 43.688 42.059 0.142 0.000 1.248 99 L HN -0.149 nan 8.230 nan 0.000 0.404 100 K N 5.717 126.179 120.400 0.105 0.000 2.221 100 K HA 0.806 5.126 4.320 -0.000 0.000 0.258 100 K C -1.573 175.080 176.600 0.088 0.000 0.944 100 K CA -0.576 55.772 56.287 0.102 0.000 0.823 100 K CB 1.261 33.802 32.500 0.067 0.000 1.113 100 K HN 0.731 nan 8.250 nan 0.000 0.431 101 I N 3.174 123.792 120.570 0.080 0.000 2.534 101 I HA 0.239 4.409 4.170 -0.000 0.000 0.288 101 I C -0.458 175.672 176.117 0.022 0.000 1.077 101 I CA -0.767 60.555 61.300 0.036 0.000 1.051 101 I CB 2.349 40.360 38.000 0.018 0.000 1.234 101 I HN 0.774 nan 8.210 nan 0.000 0.425 102 T N 1.239 115.795 114.554 0.002 0.000 2.907 102 T HA 0.932 5.282 4.350 -0.000 0.000 0.290 102 T C 0.233 174.916 174.700 -0.028 0.000 1.066 102 T CA -0.038 62.058 62.100 -0.007 0.000 1.012 102 T CB 2.134 71.000 68.868 -0.004 0.000 1.184 102 T HN 1.253 nan 8.240 nan 0.000 0.522 103 G N 1.669 110.450 108.800 -0.031 0.000 2.503 103 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.235 103 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.235 103 G C -0.415 174.454 174.900 -0.052 0.000 1.179 103 G CA -0.165 44.904 45.100 -0.051 0.000 0.944 103 G HN 1.071 nan 8.290 nan 0.000 0.580 104 N N 1.786 120.441 118.700 -0.075 0.000 2.415 104 N HA 0.263 5.002 4.740 -0.000 0.000 0.250 104 N C 1.830 177.313 175.510 -0.044 0.000 1.127 104 N CA -0.303 52.707 53.050 -0.067 0.000 0.945 104 N CB 0.477 38.906 38.487 -0.098 0.000 1.196 104 N HN 0.403 nan 8.380 nan 0.000 0.499 105 M N 2.099 121.679 119.600 -0.033 0.000 2.229 105 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 105 M C 1.999 178.291 176.300 -0.013 0.000 1.063 105 M CA 0.705 55.988 55.300 -0.029 0.000 1.114 105 M CB -1.406 31.166 32.600 -0.047 0.000 1.387 105 M HN 0.551 nan 8.290 nan 0.000 0.420 106 G N 0.737 109.530 108.800 -0.012 0.000 2.446 106 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 106 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 106 G C 1.724 176.647 174.900 0.039 0.000 1.168 106 G CA 0.561 45.662 45.100 0.002 0.000 0.771 106 G HN 0.393 nan 8.290 nan 0.000 0.551 107 L N 0.611 121.859 121.223 0.042 0.000 2.042 107 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 107 L C 3.456 180.511 176.870 0.308 0.000 1.076 107 L CA 1.088 56.013 54.840 0.141 0.000 0.749 107 L CB -0.468 41.566 42.059 -0.043 0.000 0.893 107 L HN 0.334 nan 8.230 nan 0.000 0.432 108 A N -0.253 122.706 122.820 0.232 0.000 1.883 108 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 108 A C 2.286 179.923 177.584 0.088 0.000 1.186 108 A CA 1.758 53.915 52.037 0.201 0.000 0.624 108 A CB -0.386 18.669 19.000 0.091 0.000 0.822 108 A HN 0.299 nan 8.150 nan 0.000 0.444 109 M N -0.341 119.285 119.600 0.043 0.000 2.159 109 M HA -0.113 4.366 4.480 -0.000 0.000 0.263 109 M C 1.887 178.202 176.300 0.025 0.000 1.063 109 M CA 1.607 56.913 55.300 0.010 0.000 1.110 109 M CB -1.216 31.377 32.600 -0.010 0.000 1.374 109 M HN 0.410 nan 8.290 nan 0.000 0.411 110 K N 0.036 120.470 120.400 0.056 0.000 2.147 110 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 110 K C 2.001 178.626 176.600 0.041 0.000 1.049 110 K CA 0.930 57.246 56.287 0.049 0.000 0.936 110 K CB -0.246 32.300 32.500 0.076 0.000 0.722 110 K HN 0.110 nan 8.250 nan 0.000 0.446 111 L N 1.308 122.567 121.223 0.061 0.000 2.095 111 L HA -0.102 4.238 4.340 -0.000 0.000 0.204 111 L C 2.023 178.878 176.870 -0.026 0.000 1.080 111 L CA 1.511 56.334 54.840 -0.028 0.000 0.759 111 L CB -0.114 41.797 42.059 -0.247 0.000 0.914 111 L HN 0.100 nan 8.230 nan 0.000 0.439 112 Q N -0.606 119.188 119.800 -0.010 0.000 2.291 112 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 112 Q C 1.588 177.583 176.000 -0.009 0.000 0.976 112 Q CA 1.088 56.886 55.803 -0.008 0.000 0.875 112 Q CB -0.136 28.597 28.738 -0.008 0.000 0.927 112 Q HN 0.528 nan 8.270 nan 0.000 0.450 113 N N 0.573 119.266 118.700 -0.012 0.000 2.364 113 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 113 N C 1.311 176.808 175.510 -0.022 0.000 1.022 113 N CA 0.759 53.798 53.050 -0.018 0.000 0.883 113 N CB -0.101 38.371 38.487 -0.026 0.000 0.965 113 N HN 0.287 nan 8.380 nan 0.000 0.438 114 L N 0.192 121.404 121.223 -0.019 0.000 2.651 114 L HA -0.103 4.237 4.340 -0.000 0.000 0.236 114 L C 0.267 177.135 176.870 -0.003 0.000 1.173 114 L CA 0.688 55.525 54.840 -0.007 0.000 0.843 114 L CB -0.541 41.541 42.059 0.039 0.000 0.964 114 L HN 0.256 nan 8.230 nan 0.000 0.454 115 Q N -3.174 116.621 119.800 -0.008 0.000 0.478 115 Q HA -0.146 4.194 4.340 -0.000 0.000 0.241 115 Q C 0.633 176.630 176.000 -0.005 0.000 1.090 115 Q CA -0.327 55.472 55.803 -0.006 0.000 0.384 115 Q CB -0.945 27.789 28.738 -0.006 0.000 5.376 115 Q HN -0.008 nan 8.270 nan 0.000 0.295 116 L N 0.938 122.160 121.223 -0.000 0.000 2.525 116 L HA -0.311 4.029 4.340 -0.000 0.000 0.223 116 L C 0.802 177.666 176.870 -0.010 0.000 1.128 116 L CA 2.300 57.141 54.840 0.002 0.000 0.790 116 L CB -0.508 41.553 42.059 0.002 0.000 0.902 116 L HN 0.505 nan 8.230 nan 0.000 0.445 117 Q N -3.881 115.910 119.800 -0.015 0.000 2.392 117 Q HA -0.064 4.276 4.340 -0.000 0.000 0.274 117 Q C -2.387 173.594 176.000 -0.031 0.000 0.849 117 Q CA 0.072 55.859 55.803 -0.026 0.000 1.113 117 Q CB -1.775 26.937 28.738 -0.044 0.000 1.139 117 Q HN 0.340 nan 8.270 nan 0.000 0.691 118 P HA 0.493 nan 4.420 nan 0.000 0.300 118 P C 0.994 178.290 177.300 -0.005 0.000 1.326 118 P CA 1.231 64.320 63.100 -0.019 0.000 0.844 118 P CB 1.696 33.386 31.700 -0.017 0.000 0.992 119 G N 3.592 112.390 108.800 -0.003 0.000 3.079 119 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.214 119 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.214 119 G C 0.476 175.408 174.900 0.053 0.000 1.335 119 G CA 0.245 45.355 45.100 0.017 0.000 0.822 119 G HN 0.730 nan 8.290 nan 0.000 0.545 120 K N 0.381 120.827 120.400 0.076 0.000 3.356 120 K HA -0.120 4.200 4.320 -0.000 0.000 0.270 120 K C 1.269 178.095 176.600 0.377 0.000 0.901 120 K CA 1.346 57.754 56.287 0.200 0.000 0.688 120 K CB -1.269 31.312 32.500 0.135 0.000 1.460 120 K HN 1.599 nan 8.250 nan 0.000 0.458 121 A N 1.037 123.986 122.820 0.215 0.000 2.167 121 A HA 0.056 4.376 4.320 -0.000 0.000 0.208 121 A C 0.556 178.206 177.584 0.110 0.000 1.198 121 A CA 0.165 52.309 52.037 0.180 0.000 0.863 121 A CB 0.133 19.175 19.000 0.071 0.000 0.904 121 A HN 0.412 nan 8.150 nan 0.000 0.484 122 K N 1.447 121.817 120.400 -0.050 0.000 2.216 122 K HA -0.085 4.235 4.320 -0.000 0.000 0.252 122 K C 0.308 176.797 176.600 -0.184 0.000 1.335 122 K CA -0.192 55.984 56.287 -0.184 0.000 1.323 122 K CB -0.715 31.600 32.500 -0.307 0.000 0.776 122 K HN 0.401 nan 8.250 nan 0.000 0.491 123 L N 0.000 121.178 121.223 -0.076 0.000 2.949 123 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 123 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 123 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502