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 3nfd_1_A DATA FIRST_RESID 6 DATA SEQUENCE EAXTVGVDLV HIPGFAEQLS RPGSTFEQVF SPLERRHAQT RXXXXXXXXX DATA SEQUENCE XXXAGSRTEH LAGRWAAKEA FIKAWSQAIY GKPPVIEPDL VNFAEIEVLP DATA SEQUENCE DRWGRVALQL KGEVAAKLQE SIGDVELALS ISHDGDYATA LCLLRYQR 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.466 176.600 -0.223 0.000 1.382 6 E CA 0.000 56.310 56.400 -0.150 0.000 0.976 6 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 10 V N -0.061 119.888 119.914 0.058 0.000 2.769 10 V HA 0.948 5.072 4.120 0.006 0.000 0.312 10 V C 0.057 176.172 176.094 0.036 0.000 1.061 10 V CA 0.229 62.556 62.300 0.046 0.000 0.931 10 V CB 1.741 33.584 31.823 0.033 0.000 1.010 10 V HN 1.633 nan 8.190 nan 0.000 0.433 11 G N 3.507 112.329 108.800 0.035 0.000 2.590 11 G HA2 0.621 4.585 3.960 0.006 0.000 0.310 11 G HA3 0.621 4.585 3.960 0.006 0.000 0.310 11 G C -1.689 173.224 174.900 0.022 0.000 1.347 11 G CA -0.425 44.689 45.100 0.023 0.000 0.963 11 G HN 0.978 nan 8.290 nan 0.000 0.494 12 V N 1.447 121.368 119.914 0.011 0.000 2.769 12 V HA 0.796 4.920 4.120 0.006 0.000 0.312 12 V C -1.435 174.655 176.094 -0.006 0.000 1.061 12 V CA -0.721 61.583 62.300 0.007 0.000 0.931 12 V CB 2.373 34.201 31.823 0.008 0.000 1.010 12 V HN 0.795 nan 8.190 nan 0.000 0.433 13 D N 3.250 123.643 120.400 -0.012 0.000 2.857 13 D HA 0.595 5.239 4.640 0.006 0.000 0.227 13 D C -1.723 174.579 176.300 0.004 0.000 1.192 13 D CA -0.285 53.699 54.000 -0.027 0.000 0.857 13 D CB 2.114 42.855 40.800 -0.097 0.000 1.645 13 D HN 0.521 nan 8.370 nan 0.000 0.482 14 L N 3.364 124.609 121.223 0.037 0.000 2.365 14 L HA 0.734 5.078 4.340 0.006 0.000 0.273 14 L C -1.574 175.389 176.870 0.155 0.000 1.000 14 L CA -0.692 54.209 54.840 0.103 0.000 0.819 14 L CB 1.955 44.078 42.059 0.105 0.000 1.284 14 L HN 0.306 nan 8.230 nan 0.000 0.418 15 V N 3.722 123.753 119.914 0.196 0.000 2.483 15 V HA 0.274 4.398 4.120 0.006 0.000 0.297 15 V C -0.934 175.280 176.094 0.200 0.000 1.027 15 V CA -0.734 61.685 62.300 0.198 0.000 0.855 15 V CB 1.412 33.282 31.823 0.079 0.000 0.995 15 V HN 0.782 nan 8.190 nan 0.000 0.424 16 H N 4.524 123.636 119.070 0.070 0.000 3.015 16 H HA 0.348 4.905 4.556 0.002 0.000 0.268 16 H C 0.885 176.146 175.328 -0.111 0.000 1.113 16 H CA 0.032 55.940 56.048 -0.234 0.000 1.479 16 H CB 0.555 30.247 29.762 -0.118 0.000 1.493 16 H HN 0.622 nan 8.280 nan 0.000 0.486 17 I N 6.635 126.947 120.570 -0.430 0.000 2.208 17 I HA -0.168 4.005 4.170 0.006 0.000 0.245 17 I C -0.662 175.298 176.117 -0.262 0.000 1.097 17 I CA 0.623 61.771 61.300 -0.253 0.000 1.363 17 I CB -0.987 36.871 38.000 -0.237 0.000 1.051 17 I HN 0.570 nan 8.210 nan 0.000 0.413 18 P HA -0.133 nan 4.420 nan 0.000 0.216 18 P C 1.584 178.793 177.300 -0.151 0.000 1.150 18 P CA 1.671 64.569 63.100 -0.337 0.000 0.837 18 P CB -0.179 31.284 31.700 -0.395 0.000 0.786 19 G N -1.336 107.407 108.800 -0.096 0.000 2.403 19 G HA2 -0.250 3.714 3.960 0.006 0.000 0.216 19 G HA3 -0.250 3.714 3.960 0.006 0.000 0.216 19 G C 1.397 176.370 174.900 0.121 0.000 1.154 19 G CA 0.101 45.280 45.100 0.130 0.000 0.784 19 G HN 0.202 nan 8.290 nan 0.000 0.538 20 F N 2.331 122.267 119.950 -0.022 0.000 2.095 20 F HA -0.025 4.512 4.527 0.017 0.000 0.298 20 F C 2.779 178.517 175.800 -0.104 0.000 1.104 20 F CA 1.682 59.644 58.000 -0.062 0.000 1.232 20 F CB -0.024 38.905 39.000 -0.118 0.000 0.987 20 F HN 0.222 nan 8.300 nan 0.000 0.475 21 A N -0.102 122.677 122.820 -0.069 0.000 1.898 21 A HA -0.190 4.134 4.320 0.006 0.000 0.216 21 A C 2.267 179.764 177.584 -0.145 0.000 1.181 21 A CA 1.550 53.501 52.037 -0.143 0.000 0.620 21 A CB -0.963 18.005 19.000 -0.053 0.000 0.819 21 A HN 0.497 nan 8.150 nan 0.000 0.442 22 E N 0.274 120.424 120.200 -0.082 0.000 2.049 22 E HA -0.273 4.081 4.350 0.006 0.000 0.198 22 E C 2.130 178.689 176.600 -0.068 0.000 1.007 22 E CA 1.893 58.259 56.400 -0.055 0.000 0.809 22 E CB -0.335 29.356 29.700 -0.014 0.000 0.749 22 E HN 0.758 nan 8.360 nan 0.000 0.450 23 Q N -0.025 119.734 119.800 -0.069 0.000 2.045 23 Q HA -0.203 4.140 4.340 0.006 0.000 0.206 23 Q C 2.427 178.386 176.000 -0.069 0.000 0.991 23 Q CA 1.551 57.327 55.803 -0.045 0.000 0.851 23 Q CB -0.273 28.504 28.738 0.066 0.000 0.911 23 Q HN 0.211 nan 8.270 nan 0.000 0.418 24 L N 0.950 122.043 121.223 -0.217 0.000 2.191 24 L HA -0.138 4.206 4.340 0.006 0.000 0.212 24 L C 2.223 179.020 176.870 -0.122 0.000 1.103 24 L CA 1.867 56.569 54.840 -0.229 0.000 0.769 24 L CB -0.394 41.363 42.059 -0.503 0.000 0.908 24 L HN 0.198 nan 8.230 nan 0.000 0.438 25 S N -1.518 114.117 115.700 -0.109 0.000 2.607 25 S HA 0.080 4.553 4.470 0.006 0.000 0.224 25 S C 0.937 175.507 174.600 -0.051 0.000 0.969 25 S CA -0.249 57.908 58.200 -0.071 0.000 0.927 25 S CB -0.222 62.940 63.200 -0.064 0.000 0.772 25 S HN 0.197 nan 8.310 nan 0.000 0.533 26 R N 1.291 121.761 120.500 -0.050 0.000 2.828 26 R HA 0.645 4.989 4.340 0.006 0.000 0.264 26 R C -2.090 174.186 176.300 -0.040 0.000 1.022 26 R CA -2.321 53.754 56.100 -0.042 0.000 1.021 26 R CB -0.612 29.660 30.300 -0.047 0.000 1.163 26 R HN 0.009 nan 8.270 nan 0.000 0.494 27 P HA -0.324 nan 4.420 nan 0.000 0.297 27 P C 0.414 177.697 177.300 -0.029 0.000 1.923 27 P CA 2.233 65.313 63.100 -0.033 0.000 1.732 27 P CB -0.040 31.636 31.700 -0.040 0.000 0.302 28 G N -3.183 105.599 108.800 -0.031 0.000 2.168 28 G HA2 -0.258 3.705 3.960 0.006 0.000 0.263 28 G HA3 -0.258 3.705 3.960 0.006 0.000 0.263 28 G C 0.274 175.132 174.900 -0.068 0.000 0.977 28 G CA 0.626 45.701 45.100 -0.042 0.000 0.659 28 G HN 0.803 nan 8.290 nan 0.000 0.533 29 S N 0.367 116.023 115.700 -0.073 0.000 2.523 29 S HA 0.491 4.965 4.470 0.006 0.000 0.275 29 S C 2.116 176.605 174.600 -0.184 0.000 1.281 29 S CA 0.952 59.077 58.200 -0.125 0.000 1.050 29 S CB 0.758 63.915 63.200 -0.072 0.000 0.937 29 S HN 1.077 nan 8.310 nan 0.000 0.492 30 T N 3.623 117.983 114.554 -0.324 0.000 2.714 30 T HA -0.218 4.135 4.350 0.006 0.000 0.268 30 T C 1.203 175.655 174.700 -0.414 0.000 1.036 30 T CA 1.659 63.518 62.100 -0.402 0.000 1.148 30 T CB -0.860 67.663 68.868 -0.575 0.000 0.856 30 T HN 0.658 nan 8.240 nan 0.000 0.462 31 F N 2.457 122.243 119.950 -0.274 0.000 2.664 31 F HA 0.078 4.608 4.527 0.005 0.000 0.297 31 F C 2.280 178.028 175.800 -0.087 0.000 1.164 31 F CA -0.251 57.582 58.000 -0.279 0.000 1.472 31 F CB -0.741 38.081 39.000 -0.296 0.000 1.108 31 F HN 0.226 nan 8.300 nan 0.000 0.596 32 E N 0.279 120.516 120.200 0.061 0.000 2.033 32 E HA -0.238 4.116 4.350 0.006 0.000 0.199 32 E C 1.246 177.909 176.600 0.105 0.000 1.011 32 E CA 1.443 57.893 56.400 0.083 0.000 0.815 32 E CB -0.404 29.316 29.700 0.033 0.000 0.755 32 E HN 0.434 nan 8.360 nan 0.000 0.451 33 Q N -0.164 119.670 119.800 0.056 0.000 2.189 33 Q HA 0.145 4.489 4.340 0.006 0.000 0.221 33 Q C 1.302 177.349 176.000 0.078 0.000 0.848 33 Q CA -0.094 55.755 55.803 0.077 0.000 1.007 33 Q CB 1.125 29.901 28.738 0.064 0.000 1.116 33 Q HN -0.030 nan 8.270 nan 0.000 0.481 34 V N -0.387 119.519 119.914 -0.014 0.000 2.878 34 V HA 0.083 4.207 4.120 0.006 0.000 0.250 34 V C -0.029 175.936 176.094 -0.215 0.000 1.075 34 V CA 1.005 63.214 62.300 -0.152 0.000 1.096 34 V CB 0.054 31.589 31.823 -0.480 0.000 0.724 34 V HN 0.222 nan 8.190 nan 0.000 0.467 35 F N 0.605 120.675 119.950 0.200 0.000 2.436 35 F HA 0.508 5.035 4.527 0.001 0.000 0.340 35 F C 0.845 176.728 175.800 0.139 0.000 1.113 35 F CA -1.031 57.075 58.000 0.176 0.000 1.022 35 F CB 1.190 40.282 39.000 0.153 0.000 1.128 35 F HN -0.068 nan 8.300 nan 0.000 0.466 36 S N 2.820 118.703 115.700 0.306 0.000 2.589 36 S HA 0.237 4.711 4.470 0.006 0.000 0.265 36 S C -1.937 172.766 174.600 0.173 0.000 1.342 36 S CA -0.894 57.422 58.200 0.194 0.000 1.005 36 S CB 1.069 64.358 63.200 0.148 0.000 0.909 36 S HN 0.392 nan 8.310 nan 0.000 0.555 37 P HA -0.172 nan 4.420 nan 0.000 0.217 37 P C 1.731 179.086 177.300 0.093 0.000 1.162 37 P CA 0.827 63.984 63.100 0.094 0.000 0.901 37 P CB -0.095 31.645 31.700 0.068 0.000 0.793 38 L N 0.198 121.474 121.223 0.088 0.000 2.012 38 L HA -0.186 4.157 4.340 0.006 0.000 0.210 38 L C 2.029 178.970 176.870 0.118 0.000 1.073 38 L CA 1.922 56.810 54.840 0.079 0.000 0.748 38 L CB -1.630 40.460 42.059 0.051 0.000 0.891 38 L HN -0.001 nan 8.230 nan 0.000 0.431 39 E N -0.752 119.538 120.200 0.151 0.000 2.085 39 E HA -0.251 4.103 4.350 0.006 0.000 0.194 39 E C 2.310 179.004 176.600 0.157 0.000 0.994 39 E CA 1.430 57.950 56.400 0.200 0.000 0.801 39 E CB -0.168 29.695 29.700 0.273 0.000 0.743 39 E HN 0.468 nan 8.360 nan 0.000 0.453 40 R N 0.317 120.891 120.500 0.123 0.000 2.115 40 R HA -0.067 4.276 4.340 0.006 0.000 0.230 40 R C 2.347 178.665 176.300 0.031 0.000 1.111 40 R CA 0.936 57.066 56.100 0.050 0.000 0.976 40 R CB -0.025 30.321 30.300 0.076 0.000 0.870 40 R HN -0.037 nan 8.270 nan 0.000 0.445 41 R N -0.878 119.658 120.500 0.059 0.000 2.066 41 R HA -0.117 4.226 4.340 0.006 0.000 0.232 41 R C 2.123 178.444 176.300 0.036 0.000 1.131 41 R CA 1.502 57.626 56.100 0.039 0.000 0.955 41 R CB -0.490 29.843 30.300 0.055 0.000 0.851 41 R HN 0.252 nan 8.270 nan 0.000 0.432 42 H N 0.121 119.175 119.070 -0.027 0.000 2.319 42 H HA -0.117 4.442 4.556 0.004 0.000 0.297 42 H C 1.687 176.912 175.328 -0.172 0.000 1.097 42 H CA 2.166 58.177 56.048 -0.063 0.000 1.285 42 H CB -0.344 29.424 29.762 0.010 0.000 1.368 42 H HN 0.288 nan 8.280 nan 0.000 0.495 43 A N 0.191 122.916 122.820 -0.158 0.000 1.978 43 A HA -0.189 4.134 4.320 0.006 0.000 0.220 43 A C 2.236 179.653 177.584 -0.277 0.000 1.170 43 A CA 1.693 53.553 52.037 -0.295 0.000 0.636 43 A CB -0.287 18.663 19.000 -0.083 0.000 0.810 43 A HN 0.513 nan 8.150 nan 0.000 0.448 44 Q N -0.331 119.361 119.800 -0.180 0.000 2.245 44 Q HA -0.049 4.295 4.340 0.006 0.000 0.201 44 Q C 0.782 176.684 176.000 -0.165 0.000 0.955 44 Q CA 1.199 56.917 55.803 -0.142 0.000 0.870 44 Q CB -0.735 27.954 28.738 -0.082 0.000 0.945 44 Q HN 0.649 nan 8.270 nan 0.000 0.461 45 T N 1.794 116.221 114.554 -0.211 0.000 4.292 45 T HA -0.053 4.301 4.350 0.006 0.000 0.259 45 T C 0.611 175.171 174.700 -0.233 0.000 0.931 45 T CA 0.423 62.390 62.100 -0.221 0.000 1.255 45 T CB -0.308 68.434 68.868 -0.210 0.000 1.249 45 T HN 0.049 nan 8.240 nan 0.000 0.651 60 G N -0.107 108.665 108.800 -0.046 0.000 2.798 60 G HA2 0.554 4.518 3.960 0.006 0.000 0.286 60 G HA3 0.554 4.518 3.960 0.006 0.000 0.286 60 G C -0.528 174.331 174.900 -0.069 0.000 1.389 60 G CA 0.392 45.463 45.100 -0.049 0.000 0.894 60 G HN 0.912 nan 8.290 nan 0.000 0.488 61 S N 0.001 115.653 115.700 -0.081 0.000 2.549 61 S HA 0.133 4.606 4.470 0.006 0.000 0.283 61 S C 1.625 176.186 174.600 -0.066 0.000 1.320 61 S CA -0.516 57.642 58.200 -0.070 0.000 1.058 61 S CB 1.546 64.729 63.200 -0.028 0.000 0.882 61 S HN 0.617 nan 8.310 nan 0.000 0.498 62 R N 1.642 122.095 120.500 -0.079 0.000 2.159 62 R HA -0.181 4.162 4.340 0.006 0.000 0.252 62 R C 2.161 178.442 176.300 -0.032 0.000 1.144 62 R CA 2.196 58.254 56.100 -0.071 0.000 0.961 62 R CB -1.148 29.102 30.300 -0.083 0.000 0.877 62 R HN 0.666 nan 8.270 nan 0.000 0.444 63 T N 0.704 115.236 114.554 -0.036 0.000 2.708 63 T HA -0.143 4.211 4.350 0.006 0.000 0.266 63 T C 1.587 176.270 174.700 -0.029 0.000 1.037 63 T CA 1.563 63.672 62.100 0.015 0.000 1.146 63 T CB -0.150 68.723 68.868 0.009 0.000 0.865 63 T HN 0.425 nan 8.240 nan 0.000 0.435 64 E N -0.033 120.081 120.200 -0.143 0.000 2.110 64 E HA -0.194 4.159 4.350 0.006 0.000 0.193 64 E C 2.045 178.382 176.600 -0.439 0.000 0.988 64 E CA 1.286 57.469 56.400 -0.362 0.000 0.804 64 E CB -0.196 29.209 29.700 -0.491 0.000 0.745 64 E HN 0.644 nan 8.360 nan 0.000 0.458 65 H N 0.643 119.518 119.070 -0.324 0.000 2.357 65 H HA -0.033 4.529 4.556 0.011 0.000 0.301 65 H C 1.937 177.180 175.328 -0.141 0.000 1.082 65 H CA 1.371 57.316 56.048 -0.172 0.000 1.342 65 H CB -0.060 29.641 29.762 -0.102 0.000 1.389 65 H HN 0.042 nan 8.280 nan 0.000 0.511 66 L N -0.121 121.016 121.223 -0.145 0.000 2.083 66 L HA -0.120 4.223 4.340 0.006 0.000 0.209 66 L C 2.858 179.578 176.870 -0.251 0.000 1.083 66 L CA 0.874 55.577 54.840 -0.228 0.000 0.752 66 L CB -0.660 41.280 42.059 -0.198 0.000 0.899 66 L HN 0.465 nan 8.230 nan 0.000 0.433 67 A N 0.422 122.891 122.820 -0.585 0.000 1.940 67 A HA -0.155 4.168 4.320 0.006 0.000 0.219 67 A C 2.405 179.764 177.584 -0.375 0.000 1.176 67 A CA 1.816 53.241 52.037 -1.020 0.000 0.631 67 A CB -1.216 17.280 19.000 -0.839 0.000 0.814 67 A HN 0.450 nan 8.150 nan 0.000 0.446 68 G N -0.867 107.794 108.800 -0.232 0.000 2.418 68 G HA2 -0.195 3.769 3.960 0.006 0.000 0.217 68 G HA3 -0.195 3.769 3.960 0.006 0.000 0.217 68 G C 1.687 176.559 174.900 -0.047 0.000 1.158 68 G CA 1.057 46.108 45.100 -0.080 0.000 0.771 68 G HN 0.449 nan 8.290 nan 0.000 0.545 69 R N -0.540 119.933 120.500 -0.045 0.000 2.092 69 R HA 0.013 4.356 4.340 0.006 0.000 0.231 69 R C 2.096 178.564 176.300 0.279 0.000 1.119 69 R CA 0.827 57.002 56.100 0.124 0.000 0.970 69 R CB -0.803 29.611 30.300 0.190 0.000 0.864 69 R HN 0.669 nan 8.270 nan 0.000 0.440 70 W N 0.722 122.075 121.300 0.088 0.000 2.358 70 W HA -0.221 4.453 4.660 0.023 0.000 0.303 70 W C 1.659 178.176 176.519 -0.003 0.000 1.208 70 W CA 1.364 58.718 57.345 0.016 0.000 1.274 70 W CB -0.120 29.309 29.460 -0.051 0.000 1.138 70 W HN 0.199 nan 8.180 nan 0.000 0.515 71 A N 1.054 123.777 122.820 -0.162 0.000 1.908 71 A HA -0.133 4.190 4.320 0.006 0.000 0.218 71 A C 2.103 179.596 177.584 -0.152 0.000 1.181 71 A CA 2.599 54.502 52.037 -0.222 0.000 0.627 71 A CB -1.334 17.613 19.000 -0.090 0.000 0.818 71 A HN 0.366 nan 8.150 nan 0.000 0.445 72 A N -0.167 122.624 122.820 -0.049 0.000 1.902 72 A HA -0.159 4.165 4.320 0.006 0.000 0.217 72 A C 2.108 179.724 177.584 0.055 0.000 1.181 72 A CA 1.842 53.889 52.037 0.017 0.000 0.623 72 A CB -0.418 18.608 19.000 0.044 0.000 0.818 72 A HN 0.561 nan 8.150 nan 0.000 0.443 73 K N -0.272 120.151 120.400 0.040 0.000 2.026 73 K HA -0.118 4.205 4.320 0.006 0.000 0.208 73 K C 1.977 178.643 176.600 0.110 0.000 1.048 73 K CA 1.405 57.784 56.287 0.153 0.000 0.929 73 K CB -0.161 32.471 32.500 0.221 0.000 0.713 73 K HN 0.461 nan 8.250 nan 0.000 0.439 74 E N 0.638 120.686 120.200 -0.253 0.000 2.110 74 E HA -0.172 4.182 4.350 0.006 0.000 0.193 74 E C 2.107 178.670 176.600 -0.062 0.000 0.988 74 E CA 1.169 57.419 56.400 -0.251 0.000 0.804 74 E CB -0.122 29.245 29.700 -0.555 0.000 0.745 74 E HN 0.331 nan 8.360 nan 0.000 0.458 75 A N 1.051 123.852 122.820 -0.031 0.000 1.930 75 A HA -0.157 4.167 4.320 0.006 0.000 0.217 75 A C 2.024 179.660 177.584 0.088 0.000 1.175 75 A CA 1.043 53.093 52.037 0.021 0.000 0.627 75 A CB -0.802 18.215 19.000 0.029 0.000 0.815 75 A HN 0.317 nan 8.150 nan 0.000 0.443 76 F N 0.707 120.675 119.950 0.030 0.000 2.134 76 F HA -0.191 4.335 4.527 -0.002 0.000 0.299 76 F C 1.907 177.790 175.800 0.138 0.000 1.097 76 F CA 1.649 59.693 58.000 0.074 0.000 1.264 76 F CB -0.046 38.998 39.000 0.073 0.000 1.001 76 F HN 0.133 nan 8.300 nan 0.000 0.479 77 I N 1.050 121.573 120.570 -0.077 0.000 2.208 77 I HA -0.282 3.892 4.170 0.006 0.000 0.245 77 I C 2.219 178.244 176.117 -0.154 0.000 1.097 77 I CA 1.562 62.778 61.300 -0.140 0.000 1.363 77 I CB -1.270 36.764 38.000 0.057 0.000 1.051 77 I HN 0.278 nan 8.210 nan 0.000 0.413 78 K N 0.636 120.985 120.400 -0.085 0.000 2.097 78 K HA -0.082 4.242 4.320 0.006 0.000 0.205 78 K C 2.203 178.769 176.600 -0.056 0.000 1.050 78 K CA 1.415 57.666 56.287 -0.061 0.000 0.938 78 K CB -0.135 32.349 32.500 -0.027 0.000 0.718 78 K HN 0.269 nan 8.250 nan 0.000 0.442 79 A N 0.985 123.766 122.820 -0.065 0.000 1.930 79 A HA -0.181 4.143 4.320 0.006 0.000 0.217 79 A C 1.871 179.436 177.584 -0.030 0.000 1.175 79 A CA 1.107 53.126 52.037 -0.029 0.000 0.627 79 A CB -0.718 18.284 19.000 0.004 0.000 0.815 79 A HN 0.544 nan 8.150 nan 0.000 0.443 80 W N 1.555 122.615 121.300 -0.400 0.000 2.379 80 W HA -0.104 4.555 4.660 -0.001 0.000 0.307 80 W C 2.313 178.675 176.519 -0.262 0.000 1.200 80 W CA 1.386 58.487 57.345 -0.406 0.000 1.297 80 W CB -0.947 28.139 29.460 -0.624 0.000 1.140 80 W HN 0.315 nan 8.180 nan 0.000 0.507 81 S N 0.530 116.134 115.700 -0.159 0.000 2.370 81 S HA -0.255 4.219 4.470 0.006 0.000 0.226 81 S C 1.746 176.308 174.600 -0.063 0.000 1.033 81 S CA 1.619 59.694 58.200 -0.209 0.000 1.011 81 S CB -0.508 62.581 63.200 -0.184 0.000 0.852 81 S HN 0.291 nan 8.310 nan 0.000 0.457 82 Q N 0.961 120.763 119.800 0.005 0.000 2.124 82 Q HA 0.047 4.391 4.340 0.006 0.000 0.202 82 Q C 2.441 178.507 176.000 0.111 0.000 0.977 82 Q CA 1.372 57.229 55.803 0.089 0.000 0.850 82 Q CB -0.755 28.026 28.738 0.073 0.000 0.901 82 Q HN 0.595 nan 8.270 nan 0.000 0.429 83 A N 1.129 123.977 122.820 0.046 0.000 2.125 83 A HA -0.104 4.220 4.320 0.006 0.000 0.219 83 A C 1.732 179.341 177.584 0.041 0.000 1.156 83 A CA 1.080 53.109 52.037 -0.012 0.000 0.671 83 A CB -0.577 18.172 19.000 -0.418 0.000 0.794 83 A HN 0.483 nan 8.150 nan 0.000 0.459 84 I N -5.261 115.331 120.570 0.036 0.000 3.654 84 I HA 0.368 4.542 4.170 0.006 0.000 0.337 84 I C 0.152 176.295 176.117 0.043 0.000 1.568 84 I CA -1.041 60.277 61.300 0.030 0.000 1.115 84 I CB -0.263 37.709 38.000 -0.046 0.000 1.300 84 I HN 0.127 nan 8.210 nan 0.000 0.471 85 Y N 3.092 123.383 120.300 -0.014 0.000 2.969 85 Y HA 0.210 4.763 4.550 0.004 0.000 0.339 85 Y C 1.566 177.460 175.900 -0.011 0.000 1.272 85 Y CA 1.743 59.835 58.100 -0.014 0.000 1.577 85 Y CB 0.419 38.883 38.460 0.008 0.000 1.234 85 Y HN 0.619 nan 8.280 nan 0.000 0.590 86 G N 3.683 112.212 108.800 -0.452 0.000 2.176 86 G HA2 -0.273 3.690 3.960 0.006 0.000 0.253 86 G HA3 -0.273 3.690 3.960 0.006 0.000 0.253 86 G C 0.002 174.819 174.900 -0.139 0.000 0.979 86 G CA 0.295 45.230 45.100 -0.274 0.000 0.641 86 G HN 0.598 nan 8.290 nan 0.000 0.530 87 K N 0.957 121.287 120.400 -0.117 0.000 2.328 87 K HA 0.593 4.917 4.320 0.006 0.000 0.246 87 K C -2.475 174.053 176.600 -0.120 0.000 0.955 87 K CA -1.971 54.263 56.287 -0.088 0.000 0.817 87 K CB 2.366 34.840 32.500 -0.044 0.000 1.208 87 K HN 0.029 nan 8.250 nan 0.000 0.432 88 P HA 0.178 nan 4.420 nan 0.000 0.272 88 P C -2.578 174.626 177.300 -0.161 0.000 1.230 88 P CA -1.269 61.757 63.100 -0.123 0.000 0.788 88 P CB -0.524 31.120 31.700 -0.092 0.000 0.949 89 P HA -0.053 nan 4.420 nan 0.000 0.263 89 P C 1.085 178.232 177.300 -0.255 0.000 1.175 89 P CA 0.132 63.069 63.100 -0.272 0.000 0.761 89 P CB 0.212 31.773 31.700 -0.232 0.000 0.794 90 V N 3.537 123.231 119.914 -0.367 0.000 2.323 90 V HA -0.106 4.018 4.120 0.006 0.000 0.244 90 V C 1.227 177.219 176.094 -0.171 0.000 1.041 90 V CA 1.451 63.616 62.300 -0.225 0.000 1.025 90 V CB -0.540 31.191 31.823 -0.154 0.000 0.656 90 V HN 0.444 nan 8.190 nan 0.000 0.451 91 I N 0.342 120.754 120.570 -0.263 0.000 2.378 91 I HA 0.278 4.452 4.170 0.006 0.000 0.291 91 I C -0.098 175.924 176.117 -0.158 0.000 0.992 91 I CA -0.677 60.532 61.300 -0.151 0.000 1.154 91 I CB 1.496 39.433 38.000 -0.105 0.000 1.315 91 I HN 0.095 nan 8.210 nan 0.000 0.448 92 E N 7.219 127.360 120.200 -0.098 0.000 2.868 92 E HA -0.096 4.258 4.350 0.006 0.000 0.246 92 E C -1.657 174.898 176.600 -0.075 0.000 0.962 92 E CA -0.787 55.566 56.400 -0.078 0.000 0.955 92 E CB 0.199 29.871 29.700 -0.047 0.000 0.903 92 E HN 0.362 nan 8.360 nan 0.000 0.524 93 P HA -0.202 nan 4.420 nan 0.000 0.217 93 P C 0.648 177.965 177.300 0.028 0.000 1.158 93 P CA 1.380 64.462 63.100 -0.029 0.000 0.887 93 P CB 0.263 31.955 31.700 -0.014 0.000 0.792 94 D N -1.807 118.607 120.400 0.023 0.000 2.349 94 D HA 0.019 4.663 4.640 0.006 0.000 0.224 94 D C 0.931 177.253 176.300 0.037 0.000 1.029 94 D CA 0.611 54.639 54.000 0.048 0.000 0.879 94 D CB 0.173 40.990 40.800 0.027 0.000 0.906 94 D HN 0.157 nan 8.370 nan 0.000 0.528 95 L N 0.120 121.346 121.223 0.006 0.000 2.766 95 L HA 0.121 4.465 4.340 0.006 0.000 0.242 95 L C 0.418 177.271 176.870 -0.029 0.000 1.136 95 L CA 0.118 54.956 54.840 -0.004 0.000 0.933 95 L CB 0.475 42.526 42.059 -0.014 0.000 1.241 95 L HN -0.271 nan 8.230 nan 0.000 0.522 96 V N 1.648 121.514 119.914 -0.080 0.000 2.529 96 V HA -0.005 4.118 4.120 0.006 0.000 0.292 96 V C 0.657 176.634 176.094 -0.196 0.000 1.028 96 V CA -0.094 62.078 62.300 -0.214 0.000 1.074 96 V CB 0.563 32.098 31.823 -0.479 0.000 0.958 96 V HN 0.339 nan 8.190 nan 0.000 0.481 97 N N 4.466 123.093 118.700 -0.122 0.000 2.482 97 N HA 0.178 4.921 4.740 0.006 0.000 0.242 97 N C 0.448 175.938 175.510 -0.034 0.000 1.100 97 N CA -0.072 52.967 53.050 -0.019 0.000 0.946 97 N CB 0.231 38.729 38.487 0.019 0.000 1.227 97 N HN 0.503 nan 8.380 nan 0.000 0.508 98 F N 1.764 121.779 119.950 0.109 0.000 2.451 98 F HA 0.023 4.552 4.527 0.003 0.000 0.299 98 F C 2.191 178.050 175.800 0.098 0.000 1.101 98 F CA 0.607 58.689 58.000 0.135 0.000 1.436 98 F CB -0.056 39.058 39.000 0.190 0.000 1.074 98 F HN 0.617 nan 8.300 nan 0.000 0.553 99 A N -0.304 122.652 122.820 0.226 0.000 2.168 99 A HA -0.108 4.216 4.320 0.006 0.000 0.215 99 A C 1.909 179.562 177.584 0.114 0.000 1.152 99 A CA 0.970 53.107 52.037 0.167 0.000 0.716 99 A CB -0.588 18.496 19.000 0.139 0.000 0.794 99 A HN 0.415 nan 8.150 nan 0.000 0.465 100 E N -0.646 119.604 120.200 0.084 0.000 2.502 100 E HA 0.096 4.449 4.350 0.006 0.000 0.194 100 E C -0.409 176.194 176.600 0.005 0.000 1.062 100 E CA 0.156 56.579 56.400 0.039 0.000 0.867 100 E CB 0.041 29.756 29.700 0.025 0.000 0.888 100 E HN 0.640 nan 8.360 nan 0.000 0.510 101 I N 2.584 123.179 120.570 0.041 0.000 2.479 101 I HA 0.095 4.269 4.170 0.006 0.000 0.279 101 I C -0.118 176.017 176.117 0.029 0.000 1.102 101 I CA -0.452 60.830 61.300 -0.031 0.000 1.196 101 I CB 0.384 38.426 38.000 0.069 0.000 1.427 101 I HN 0.002 nan 8.210 nan 0.000 0.503 102 E N 4.864 125.061 120.200 -0.004 0.000 2.216 102 E HA 0.469 4.822 4.350 0.006 0.000 0.279 102 E C -1.043 175.566 176.600 0.014 0.000 0.997 102 E CA -0.791 55.638 56.400 0.048 0.000 0.817 102 E CB 2.096 31.832 29.700 0.060 0.000 1.096 102 E HN 0.163 nan 8.360 nan 0.000 0.393 103 V N 4.729 124.677 119.914 0.057 0.000 2.372 103 V HA 0.122 4.246 4.120 0.006 0.000 0.261 103 V C -0.275 175.824 176.094 0.010 0.000 1.055 103 V CA -0.543 61.777 62.300 0.032 0.000 0.930 103 V CB 0.282 32.139 31.823 0.057 0.000 1.031 103 V HN 0.622 nan 8.190 nan 0.000 0.479 104 L N 10.113 131.326 121.223 -0.017 0.000 2.255 104 L HA 0.604 4.948 4.340 0.006 0.000 0.289 104 L C -2.052 174.787 176.870 -0.050 0.000 1.046 104 L CA -1.497 53.318 54.840 -0.041 0.000 0.816 104 L CB 1.409 43.448 42.059 -0.032 0.000 1.197 104 L HN 0.385 nan 8.230 nan 0.000 0.427 105 P HA 0.267 nan 4.420 nan 0.000 0.281 105 P C -1.326 175.940 177.300 -0.058 0.000 1.249 105 P CA -0.471 62.579 63.100 -0.084 0.000 0.810 105 P CB 1.215 32.797 31.700 -0.197 0.000 1.008 106 D N 0.922 121.333 120.400 0.019 0.000 2.478 106 D HA 0.112 4.755 4.640 0.006 0.000 0.269 106 D C 1.314 177.581 176.300 -0.055 0.000 1.232 106 D CA -0.634 53.389 54.000 0.039 0.000 1.059 106 D CB 0.391 41.308 40.800 0.195 0.000 1.104 106 D HN 0.276 nan 8.370 nan 0.000 0.566 107 R N -0.789 119.558 120.500 -0.255 0.000 2.159 107 R HA -0.080 4.263 4.340 0.006 0.000 0.237 107 R C 0.750 176.664 176.300 -0.644 0.000 1.131 107 R CA 1.230 56.944 56.100 -0.644 0.000 0.982 107 R CB -0.073 29.465 30.300 -1.270 0.000 0.868 107 R HN 0.612 nan 8.270 nan 0.000 0.453 108 W N -0.576 120.739 121.300 0.025 0.000 3.239 108 W HA 0.338 5.000 4.660 0.003 0.000 0.348 108 W C 0.780 177.323 176.519 0.041 0.000 1.183 108 W CA 0.329 57.692 57.345 0.029 0.000 1.819 108 W CB 0.657 30.128 29.460 0.018 0.000 1.091 108 W HN 0.441 nan 8.180 nan 0.000 0.629 109 G N 1.608 110.513 108.800 0.174 0.000 2.159 109 G HA2 -0.320 3.644 3.960 0.006 0.000 0.256 109 G HA3 -0.320 3.644 3.960 0.006 0.000 0.256 109 G C 0.341 175.326 174.900 0.142 0.000 0.977 109 G CA -0.243 44.950 45.100 0.155 0.000 0.652 109 G HN 0.093 nan 8.290 nan 0.000 0.531 110 R N -0.234 120.362 120.500 0.159 0.000 2.734 110 R HA 0.512 4.855 4.340 0.006 0.000 0.266 110 R C 0.788 177.135 176.300 0.078 0.000 1.044 110 R CA 0.486 56.654 56.100 0.113 0.000 1.128 110 R CB 0.790 31.162 30.300 0.120 0.000 1.010 110 R HN 0.888 nan 8.270 nan 0.000 0.461 111 V N -1.496 118.451 119.914 0.055 0.000 2.680 111 V HA 0.961 5.085 4.120 0.006 0.000 0.309 111 V C -0.501 175.606 176.094 0.023 0.000 1.052 111 V CA -1.127 61.194 62.300 0.035 0.000 0.908 111 V CB 1.969 33.814 31.823 0.036 0.000 1.001 111 V HN 0.794 nan 8.190 nan 0.000 0.431 112 A N 4.274 127.098 122.820 0.007 0.000 2.422 112 A HA 0.816 5.139 4.320 0.006 0.000 0.302 112 A C -0.872 176.694 177.584 -0.029 0.000 1.041 112 A CA -0.779 51.254 52.037 -0.006 0.000 0.708 112 A CB 1.527 20.524 19.000 -0.005 0.000 1.257 112 A HN 1.032 nan 8.150 nan 0.000 0.414 113 L N 1.867 123.058 121.223 -0.054 0.000 2.361 113 L HA 0.296 4.640 4.340 0.006 0.000 0.278 113 L C 0.616 177.406 176.870 -0.134 0.000 1.113 113 L CA 0.192 54.960 54.840 -0.121 0.000 0.849 113 L CB 0.803 42.739 42.059 -0.205 0.000 1.155 113 L HN 0.825 nan 8.230 nan 0.000 0.452 114 Q N 3.797 123.525 119.800 -0.121 0.000 2.425 114 Q HA 0.364 4.708 4.340 0.006 0.000 0.254 114 Q C -1.246 174.674 176.000 -0.133 0.000 1.032 114 Q CA -0.897 54.844 55.803 -0.104 0.000 0.798 114 Q CB 0.968 29.672 28.738 -0.057 0.000 1.210 114 Q HN 0.413 nan 8.270 nan 0.000 0.491 115 L N 4.286 125.404 121.223 -0.175 0.000 2.350 115 L HA 0.479 4.822 4.340 0.006 0.000 0.275 115 L C 0.102 176.911 176.870 -0.102 0.000 1.099 115 L CA 0.280 55.007 54.840 -0.188 0.000 0.808 115 L CB 1.041 42.944 42.059 -0.259 0.000 1.149 115 L HN 0.628 nan 8.230 nan 0.000 0.442 116 K N 0.522 120.881 120.400 -0.068 0.000 2.399 116 K HA 0.813 5.137 4.320 0.006 0.000 0.260 116 K C 0.350 176.941 176.600 -0.016 0.000 1.049 116 K CA -0.504 55.763 56.287 -0.034 0.000 0.890 116 K CB 0.596 33.087 32.500 -0.016 0.000 1.430 116 K HN 0.568 nan 8.250 nan 0.000 0.459 117 G N 1.154 109.951 108.800 -0.005 0.000 2.652 117 G HA2 -0.452 3.512 3.960 0.006 0.000 0.318 117 G HA3 -0.452 3.512 3.960 0.006 0.000 0.318 117 G C 0.887 175.796 174.900 0.014 0.000 1.295 117 G CA 1.067 46.171 45.100 0.008 0.000 0.999 117 G HN 0.906 nan 8.290 nan 0.000 0.548 118 E N -0.459 119.758 120.200 0.029 0.000 2.031 118 E HA -0.080 4.274 4.350 0.006 0.000 0.193 118 E C 2.854 179.503 176.600 0.082 0.000 0.994 118 E CA 1.917 58.347 56.400 0.050 0.000 0.800 118 E CB -0.245 29.485 29.700 0.050 0.000 0.752 118 E HN 0.381 nan 8.360 nan 0.000 0.447 119 V N 1.431 121.398 119.914 0.089 0.000 2.231 119 V HA -0.350 3.774 4.120 0.006 0.000 0.248 119 V C 2.499 178.577 176.094 -0.028 0.000 1.054 119 V CA 2.136 64.513 62.300 0.128 0.000 1.015 119 V CB -0.995 30.904 31.823 0.128 0.000 0.638 119 V HN 0.486 nan 8.190 nan 0.000 0.444 120 A N -0.215 122.572 122.820 -0.056 0.000 1.892 120 A HA -0.206 4.118 4.320 0.006 0.000 0.218 120 A C 2.418 179.956 177.584 -0.077 0.000 1.188 120 A CA 2.591 54.570 52.037 -0.097 0.000 0.631 120 A CB -0.944 18.013 19.000 -0.072 0.000 0.822 120 A HN 0.640 nan 8.150 nan 0.000 0.447 121 A N -0.756 122.049 122.820 -0.025 0.000 1.877 121 A HA -0.130 4.194 4.320 0.006 0.000 0.216 121 A C 2.047 179.640 177.584 0.014 0.000 1.186 121 A CA 2.158 54.193 52.037 -0.003 0.000 0.620 121 A CB -0.366 18.644 19.000 0.017 0.000 0.822 121 A HN 0.351 nan 8.150 nan 0.000 0.443 122 K N -0.605 119.831 120.400 0.061 0.000 2.155 122 K HA 0.018 4.341 4.320 0.006 0.000 0.203 122 K C 1.761 178.439 176.600 0.131 0.000 1.052 122 K CA 0.880 57.266 56.287 0.164 0.000 0.948 122 K CB -0.769 31.933 32.500 0.336 0.000 0.728 122 K HN 0.422 nan 8.250 nan 0.000 0.448 123 L N 1.042 122.142 121.223 -0.205 0.000 2.017 123 L HA -0.191 4.153 4.340 0.006 0.000 0.208 123 L C 2.295 179.030 176.870 -0.225 0.000 1.073 123 L CA 1.809 56.306 54.840 -0.572 0.000 0.745 123 L CB -0.701 40.874 42.059 -0.806 0.000 0.894 123 L HN 0.158 nan 8.230 nan 0.000 0.432 124 Q N 0.356 120.074 119.800 -0.136 0.000 2.077 124 Q HA -0.274 4.070 4.340 0.006 0.000 0.206 124 Q C 2.012 178.008 176.000 -0.007 0.000 0.989 124 Q CA 2.541 58.308 55.803 -0.060 0.000 0.853 124 Q CB -0.288 28.425 28.738 -0.041 0.000 0.907 124 Q HN 0.792 nan 8.270 nan 0.000 0.418 125 E N -0.957 119.257 120.200 0.024 0.000 2.158 125 E HA -0.090 4.263 4.350 0.006 0.000 0.191 125 E C 1.884 178.529 176.600 0.074 0.000 0.982 125 E CA 1.121 57.551 56.400 0.049 0.000 0.823 125 E CB -0.252 29.479 29.700 0.053 0.000 0.766 125 E HN 0.415 nan 8.360 nan 0.000 0.468 126 S N 1.916 117.687 115.700 0.118 0.000 2.357 126 S HA -0.083 4.390 4.470 0.006 0.000 0.221 126 S C 2.164 176.828 174.600 0.107 0.000 1.031 126 S CA 1.018 59.311 58.200 0.155 0.000 0.982 126 S CB -0.546 62.855 63.200 0.335 0.000 0.853 126 S HN 0.585 nan 8.310 nan 0.000 0.458 127 I N -3.171 117.433 120.570 0.057 0.000 4.439 127 I HA 0.591 4.765 4.170 0.006 0.000 0.331 127 I C 0.977 177.130 176.117 0.060 0.000 1.345 127 I CA -0.086 61.231 61.300 0.028 0.000 1.193 127 I CB 0.389 38.290 38.000 -0.164 0.000 1.221 127 I HN 0.500 nan 8.210 nan 0.000 0.429 128 G N 2.155 110.970 108.800 0.025 0.000 2.527 128 G HA2 -0.216 3.748 3.960 0.006 0.000 0.227 128 G HA3 -0.216 3.748 3.960 0.006 0.000 0.227 128 G C -1.066 173.840 174.900 0.010 0.000 1.291 128 G CA -0.012 45.106 45.100 0.029 0.000 0.904 128 G HN 0.358 nan 8.290 nan 0.000 0.577 129 D N 1.035 121.451 120.400 0.026 0.000 2.458 129 D HA 0.420 5.063 4.640 0.006 0.000 0.243 129 D C 0.941 177.265 176.300 0.041 0.000 1.146 129 D CA 1.019 55.030 54.000 0.019 0.000 0.877 129 D CB 1.313 42.126 40.800 0.022 0.000 1.176 129 D HN 1.281 nan 8.370 nan 0.000 0.461 130 V N -0.600 119.325 119.914 0.018 0.000 3.001 130 V HA 0.619 4.743 4.120 0.006 0.000 0.314 130 V C -0.409 175.705 176.094 0.034 0.000 1.099 130 V CA -1.022 61.303 62.300 0.042 0.000 0.989 130 V CB 2.295 34.120 31.823 0.004 0.000 1.040 130 V HN 0.426 nan 8.190 nan 0.000 0.434 131 E N 1.806 122.039 120.200 0.054 0.000 2.176 131 E HA 0.710 5.064 4.350 0.006 0.000 0.267 131 E C -1.603 175.029 176.600 0.054 0.000 0.893 131 E CA -0.717 55.707 56.400 0.040 0.000 0.761 131 E CB 1.881 31.603 29.700 0.036 0.000 1.133 131 E HN 0.802 nan 8.360 nan 0.000 0.409 132 L N 2.766 124.013 121.223 0.040 0.000 2.334 132 L HA 0.852 5.196 4.340 0.006 0.000 0.273 132 L C -0.582 176.314 176.870 0.043 0.000 1.013 132 L CA -0.875 53.999 54.840 0.057 0.000 0.816 132 L CB 1.985 44.073 42.059 0.048 0.000 1.278 132 L HN 0.615 nan 8.230 nan 0.000 0.431 133 A N 2.756 125.608 122.820 0.054 0.000 2.422 133 A HA 0.829 5.153 4.320 0.006 0.000 0.302 133 A C -1.686 175.928 177.584 0.049 0.000 1.041 133 A CA -0.396 51.666 52.037 0.041 0.000 0.708 133 A CB 1.867 20.889 19.000 0.036 0.000 1.257 133 A HN 0.504 nan 8.150 nan 0.000 0.414 134 L N 1.305 122.551 121.223 0.039 0.000 2.354 134 L HA 0.925 5.269 4.340 0.006 0.000 0.264 134 L C -0.230 176.660 176.870 0.033 0.000 1.008 134 L CA 0.044 54.909 54.840 0.042 0.000 0.819 134 L CB 2.225 44.306 42.059 0.037 0.000 1.339 134 L HN 0.825 nan 8.230 nan 0.000 0.420 135 S N 3.192 118.911 115.700 0.032 0.000 2.537 135 S HA 0.812 5.286 4.470 0.006 0.000 0.270 135 S C -1.378 173.236 174.600 0.024 0.000 1.142 135 S CA -0.525 57.691 58.200 0.026 0.000 0.870 135 S CB 0.968 64.180 63.200 0.020 0.000 1.112 135 S HN 0.541 nan 8.310 nan 0.000 0.466 136 I N 2.209 122.792 120.570 0.021 0.000 2.730 136 I HA 0.649 4.822 4.170 0.006 0.000 0.298 136 I C -0.410 175.708 176.117 0.002 0.000 1.089 136 I CA -0.525 60.788 61.300 0.022 0.000 1.041 136 I CB 2.327 40.347 38.000 0.032 0.000 1.235 136 I HN 0.553 nan 8.210 nan 0.000 0.423 137 S N 3.018 118.719 115.700 0.002 0.000 2.541 137 S HA 0.712 5.185 4.470 0.006 0.000 0.271 137 S C -1.598 172.998 174.600 -0.006 0.000 1.133 137 S CA -0.562 57.598 58.200 -0.065 0.000 0.876 137 S CB 1.111 64.286 63.200 -0.042 0.000 1.105 137 S HN 0.774 nan 8.310 nan 0.000 0.470 138 H N 0.427 119.512 119.070 0.026 0.000 2.930 138 H HA 0.889 5.447 4.556 0.004 0.000 0.371 138 H C -1.486 173.868 175.328 0.043 0.000 1.169 138 H CA -0.724 55.345 56.048 0.034 0.000 1.157 138 H CB 1.658 31.425 29.762 0.007 0.000 1.789 138 H HN 0.437 nan 8.280 nan 0.000 0.547 139 D N 0.261 120.775 120.400 0.190 0.000 2.654 139 D HA 0.442 5.086 4.640 0.006 0.000 0.231 139 D C 0.889 177.285 176.300 0.161 0.000 1.239 139 D CA 0.903 54.991 54.000 0.146 0.000 0.790 139 D CB 2.001 42.846 40.800 0.075 0.000 1.480 139 D HN 1.078 nan 8.370 nan 0.000 0.442 140 G N 2.141 111.016 108.800 0.125 0.000 2.611 140 G HA2 -0.292 3.671 3.960 0.006 0.000 0.301 140 G HA3 -0.292 3.671 3.960 0.006 0.000 0.301 140 G C 0.326 175.272 174.900 0.078 0.000 1.233 140 G CA 0.639 45.808 45.100 0.115 0.000 0.993 140 G HN 0.599 nan 8.290 nan 0.000 0.553 141 D N 0.536 120.981 120.400 0.076 0.000 2.342 141 D HA 0.356 4.999 4.640 0.006 0.000 0.221 141 D C -0.146 175.896 176.300 -0.430 0.000 1.101 141 D CA 0.563 54.457 54.000 -0.177 0.000 0.837 141 D CB 0.160 40.829 40.800 -0.219 0.000 0.938 141 D HN 0.326 nan 8.370 nan 0.000 0.508 142 Y N 0.049 120.393 120.300 0.073 0.000 2.477 142 Y HA 0.589 5.144 4.550 0.009 0.000 0.347 142 Y C -0.009 175.938 175.900 0.079 0.000 0.981 142 Y CA -1.269 56.881 58.100 0.083 0.000 1.033 142 Y CB 1.867 40.387 38.460 0.100 0.000 1.245 142 Y HN -0.207 nan 8.280 nan 0.000 0.455 143 A N 1.220 124.151 122.820 0.185 0.000 2.356 143 A HA 0.873 5.197 4.320 0.006 0.000 0.323 143 A C -0.686 176.972 177.584 0.123 0.000 1.119 143 A CA -0.667 51.456 52.037 0.144 0.000 0.790 143 A CB 1.830 20.848 19.000 0.030 0.000 1.273 143 A HN 0.618 nan 8.150 nan 0.000 0.452 144 T N -0.672 113.934 114.554 0.087 0.000 2.923 144 T HA 0.702 5.056 4.350 0.006 0.000 0.311 144 T C -1.102 173.616 174.700 0.029 0.000 1.183 144 T CA 0.342 62.474 62.100 0.053 0.000 1.020 144 T CB 1.396 70.295 68.868 0.052 0.000 1.165 144 T HN 2.019 nan 8.240 nan 0.000 0.482 145 A N 2.979 125.807 122.820 0.013 0.000 2.539 145 A HA 0.918 5.242 4.320 0.006 0.000 0.296 145 A C -1.894 175.700 177.584 0.016 0.000 1.073 145 A CA -0.635 51.410 52.037 0.013 0.000 0.700 145 A CB 1.677 20.680 19.000 0.005 0.000 1.296 145 A HN 0.804 nan 8.150 nan 0.000 0.405 146 L N 0.495 121.733 121.223 0.025 0.000 2.408 146 L HA 0.678 5.022 4.340 0.006 0.000 0.268 146 L C -0.963 175.935 176.870 0.046 0.000 0.986 146 L CA -0.257 54.601 54.840 0.030 0.000 0.820 146 L CB 2.081 44.154 42.059 0.024 0.000 1.303 146 L HN 0.919 nan 8.230 nan 0.000 0.411 147 C N 4.650 123.986 119.300 0.059 0.000 2.441 147 C HA 0.737 5.200 4.460 0.006 0.000 0.318 147 C C -0.952 174.085 174.990 0.078 0.000 1.222 147 C CA -0.788 58.282 59.018 0.087 0.000 1.474 147 C CB 0.946 28.771 27.740 0.143 0.000 2.125 147 C HN 0.731 nan 8.230 nan 0.000 0.479 148 L N 6.447 127.716 121.223 0.077 0.000 2.296 148 L HA 0.728 5.072 4.340 0.006 0.000 0.286 148 L C -0.907 176.020 176.870 0.095 0.000 1.023 148 L CA -0.198 54.687 54.840 0.074 0.000 0.812 148 L CB 1.322 43.415 42.059 0.056 0.000 1.223 148 L HN 0.795 nan 8.230 nan 0.000 0.421 149 L N 5.886 127.175 121.223 0.109 0.000 2.342 149 L HA 0.601 4.945 4.340 0.006 0.000 0.276 149 L C -0.860 176.128 176.870 0.196 0.000 0.997 149 L CA -0.502 54.418 54.840 0.133 0.000 0.838 149 L CB 0.779 42.900 42.059 0.102 0.000 1.224 149 L HN 0.685 nan 8.230 nan 0.000 0.416 150 R N 4.920 125.526 120.500 0.177 0.000 2.387 150 R HA 0.577 4.921 4.340 0.006 0.000 0.314 150 R C -1.411 175.037 176.300 0.246 0.000 0.958 150 R CA -0.427 55.778 56.100 0.175 0.000 0.846 150 R CB 1.652 31.999 30.300 0.078 0.000 1.147 150 R HN 0.583 nan 8.270 nan 0.000 0.447 151 Y N -1.373 118.934 120.300 0.012 0.000 2.728 151 Y HA 0.411 4.962 4.550 0.002 0.000 0.330 151 Y C -1.028 174.879 175.900 0.010 0.000 1.234 151 Y CA -1.453 56.653 58.100 0.009 0.000 1.070 151 Y CB 1.465 39.933 38.460 0.013 0.000 1.300 151 Y HN 0.297 nan 8.280 nan 0.000 0.467 152 Q N 1.699 121.525 119.800 0.043 0.000 2.278 152 Q HA 0.739 5.082 4.340 0.006 0.000 0.257 152 Q C -1.289 174.665 176.000 -0.076 0.000 0.928 152 Q CA -0.492 55.279 55.803 -0.054 0.000 0.932 152 Q CB 1.203 29.952 28.738 0.017 0.000 1.221 152 Q HN 0.805 nan 8.270 nan 0.000 0.434 153 R N 0.000 120.401 120.500 -0.165 0.000 2.786 153 R HA 0.000 4.344 4.340 0.006 0.000 0.208 153 R CA 0.000 56.041 56.100 -0.098 0.000 0.921 153 R CB 0.000 30.313 30.300 0.022 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535