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 2ijq_1_B DATA FIRST_RESID 25 DATA SEQUENCE WEHETLRRAV VHGVRLYNSG EFHESHDCFE DEWYNYGRGN TESKFLHGMV DATA SEQUENCE QVAAGAYKHF DFEDDDGMRS LFRTSLQYFR GVPNDYYGVD LLDVRTTVTN DATA SEQUENCE ALSDPSALHG WQIRLDGE 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 25 W HA 0.000 nan 4.660 nan 0.000 0.303 25 W C 0.000 176.514 176.519 -0.009 0.000 1.175 25 W CA 0.000 57.300 57.345 -0.075 0.000 1.226 25 W CB 0.000 29.482 29.460 0.036 0.000 1.126 26 E N 0.139 120.370 120.200 0.052 0.000 4.746 26 E HA -0.328 4.021 4.350 -0.003 0.000 0.185 26 E C -0.018 176.400 176.600 -0.302 0.000 1.356 26 E CA 2.393 58.718 56.400 -0.127 0.000 2.233 26 E CB -1.007 28.611 29.700 -0.136 0.000 1.906 26 E HN 0.338 nan 8.360 nan 0.000 0.323 27 H N -0.157 119.143 119.070 0.383 0.000 2.762 27 H HA 0.208 4.762 4.556 -0.003 0.000 0.310 27 H C 0.340 175.873 175.328 0.341 0.000 1.004 27 H CA -0.153 56.091 56.048 0.327 0.000 1.267 27 H CB 1.821 31.792 29.762 0.348 0.000 1.437 27 H HN 0.105 nan 8.280 nan 0.000 0.498 28 E N 1.941 122.337 120.200 0.327 0.000 2.152 28 E HA -0.113 4.235 4.350 -0.003 0.000 0.192 28 E C 1.951 178.664 176.600 0.188 0.000 0.983 28 E CA 1.511 58.070 56.400 0.265 0.000 0.818 28 E CB 0.219 30.039 29.700 0.201 0.000 0.758 28 E HN 0.749 nan 8.360 nan 0.000 0.467 29 T N -1.024 113.645 114.554 0.192 0.000 2.867 29 T HA -0.143 4.206 4.350 -0.003 0.000 0.268 29 T C 1.781 176.564 174.700 0.139 0.000 1.057 29 T CA 0.973 63.158 62.100 0.142 0.000 1.136 29 T CB -0.268 68.680 68.868 0.133 0.000 0.874 29 T HN 0.104 nan 8.240 nan 0.000 0.466 30 L N 2.245 123.570 121.223 0.171 0.000 2.005 30 L HA 0.173 4.511 4.340 -0.003 0.000 0.207 30 L C 2.799 179.623 176.870 -0.075 0.000 1.072 30 L CA 1.982 56.811 54.840 -0.018 0.000 0.744 30 L CB -1.257 40.605 42.059 -0.327 0.000 0.895 30 L HN 0.385 nan 8.230 nan 0.000 0.433 31 R N -0.480 120.039 120.500 0.031 0.000 2.091 31 R HA -0.164 4.174 4.340 -0.003 0.000 0.238 31 R C 2.353 178.600 176.300 -0.088 0.000 1.136 31 R CA 1.787 57.849 56.100 -0.063 0.000 0.959 31 R CB -0.376 29.684 30.300 -0.400 0.000 0.856 31 R HN 0.308 nan 8.270 nan 0.000 0.437 32 R N -0.198 120.285 120.500 -0.028 0.000 2.092 32 R HA 0.025 4.363 4.340 -0.003 0.000 0.231 32 R C 2.373 178.675 176.300 0.002 0.000 1.119 32 R CA 1.166 57.253 56.100 -0.021 0.000 0.970 32 R CB -0.287 30.008 30.300 -0.008 0.000 0.864 32 R HN 0.390 nan 8.270 nan 0.000 0.440 33 A N 0.535 123.366 122.820 0.018 0.000 1.933 33 A HA -0.103 4.216 4.320 -0.003 0.000 0.218 33 A C 2.264 179.830 177.584 -0.030 0.000 1.175 33 A CA 1.201 53.237 52.037 -0.002 0.000 0.628 33 A CB -0.368 18.654 19.000 0.036 0.000 0.814 33 A HN 0.109 nan 8.150 nan 0.000 0.444 34 V N -0.527 119.447 119.914 0.100 0.000 2.307 34 V HA -0.215 3.904 4.120 -0.003 0.000 0.245 34 V C 2.577 178.734 176.094 0.105 0.000 1.045 34 V CA 1.918 64.358 62.300 0.233 0.000 1.024 34 V CB -0.712 31.270 31.823 0.265 0.000 0.651 34 V HN 0.369 nan 8.190 nan 0.000 0.449 35 V N -0.166 119.764 119.914 0.026 0.000 2.287 35 V HA -0.325 3.793 4.120 -0.003 0.000 0.248 35 V C 2.434 178.550 176.094 0.037 0.000 1.053 35 V CA 2.664 64.972 62.300 0.013 0.000 1.027 35 V CB -0.830 30.982 31.823 -0.019 0.000 0.646 35 V HN 0.702 nan 8.190 nan 0.000 0.447 36 H N 0.439 119.452 119.070 -0.095 0.000 2.333 36 H HA 0.006 4.559 4.556 -0.004 0.000 0.302 36 H C 2.205 177.426 175.328 -0.178 0.000 1.075 36 H CA 1.756 57.729 56.048 -0.124 0.000 1.348 36 H CB -0.616 29.063 29.762 -0.138 0.000 1.393 36 H HN 0.333 nan 8.280 nan 0.000 0.509 37 G N -0.273 108.292 108.800 -0.392 0.000 2.408 37 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.217 37 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.217 37 G C 1.798 176.624 174.900 -0.124 0.000 1.150 37 G CA 0.980 45.669 45.100 -0.684 0.000 0.776 37 G HN 0.367 nan 8.290 nan 0.000 0.542 38 V N 0.596 120.565 119.914 0.092 0.000 2.307 38 V HA -0.140 3.979 4.120 -0.003 0.000 0.245 38 V C 2.890 179.028 176.094 0.073 0.000 1.045 38 V CA 1.761 64.163 62.300 0.169 0.000 1.024 38 V CB -0.476 31.425 31.823 0.130 0.000 0.651 38 V HN 0.288 nan 8.190 nan 0.000 0.449 39 R N -0.373 120.120 120.500 -0.012 0.000 2.103 39 R HA -0.176 4.163 4.340 -0.003 0.000 0.242 39 R C 2.303 178.544 176.300 -0.099 0.000 1.142 39 R CA 1.664 57.735 56.100 -0.048 0.000 0.960 39 R CB -0.548 29.725 30.300 -0.045 0.000 0.858 39 R HN 0.427 nan 8.270 nan 0.000 0.439 40 L N -0.901 120.211 121.223 -0.185 0.000 2.046 40 L HA -0.231 4.108 4.340 -0.003 0.000 0.208 40 L C 2.401 179.180 176.870 -0.152 0.000 1.077 40 L CA 1.386 56.090 54.840 -0.226 0.000 0.747 40 L CB -0.553 41.304 42.059 -0.337 0.000 0.896 40 L HN 0.205 nan 8.230 nan 0.000 0.432 41 Y N 1.230 121.485 120.300 -0.074 0.000 2.145 41 Y HA -0.278 4.270 4.550 -0.004 0.000 0.286 41 Y C 2.478 178.356 175.900 -0.037 0.000 1.145 41 Y CA 1.816 59.955 58.100 0.064 0.000 1.148 41 Y CB -0.102 38.489 38.460 0.217 0.000 0.981 41 Y HN 0.230 nan 8.280 nan 0.000 0.507 42 N N -0.345 118.432 118.700 0.130 0.000 2.289 42 N HA -0.132 4.606 4.740 -0.003 0.000 0.184 42 N C 1.563 176.991 175.510 -0.135 0.000 1.016 42 N CA 1.483 54.545 53.050 0.020 0.000 0.872 42 N CB -0.368 38.126 38.487 0.011 0.000 0.973 42 N HN 0.281 nan 8.380 nan 0.000 0.433 43 S N -0.868 114.709 115.700 -0.205 0.000 2.593 43 S HA 0.237 4.705 4.470 -0.003 0.000 0.217 43 S C 1.373 175.735 174.600 -0.396 0.000 0.966 43 S CA 0.433 58.488 58.200 -0.242 0.000 0.914 43 S CB 0.298 63.376 63.200 -0.204 0.000 0.776 43 S HN 0.539 nan 8.310 nan 0.000 0.523 44 G N 1.941 110.337 108.800 -0.673 0.000 2.136 44 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.242 44 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.242 44 G C -0.260 173.911 174.900 -1.215 0.000 0.989 44 G CA -0.261 44.123 45.100 -1.192 0.000 0.682 44 G HN 0.564 nan 8.290 nan 0.000 0.522 45 E N 0.323 120.042 120.200 -0.801 0.000 1.964 45 E HA 0.441 4.789 4.350 -0.003 0.000 0.264 45 E C 0.793 177.152 176.600 -0.401 0.000 1.120 45 E CA -0.774 55.330 56.400 -0.495 0.000 1.061 45 E CB -0.079 29.449 29.700 -0.288 0.000 1.190 45 E HN 0.362 nan 8.360 nan 0.000 0.459 46 F N -0.220 119.693 119.950 -0.063 0.000 2.206 46 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 46 F C 2.238 177.993 175.800 -0.075 0.000 1.090 46 F CA 0.978 58.974 58.000 -0.006 0.000 1.323 46 F CB -0.503 38.585 39.000 0.146 0.000 1.028 46 F HN 0.564 nan 8.300 nan 0.000 0.492 47 H N 0.053 118.908 119.070 -0.358 0.000 2.353 47 H HA -0.131 4.423 4.556 -0.003 0.000 0.300 47 H C 2.049 177.297 175.328 -0.135 0.000 1.090 47 H CA 1.199 56.957 56.048 -0.483 0.000 1.327 47 H CB 0.333 29.696 29.762 -0.664 0.000 1.383 47 H HN 0.064 nan 8.280 nan 0.000 0.508 48 E N 0.219 120.342 120.200 -0.129 0.000 2.077 48 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 48 E C 2.397 178.927 176.600 -0.118 0.000 0.989 48 E CA 0.684 56.989 56.400 -0.159 0.000 0.800 48 E CB -0.473 29.129 29.700 -0.163 0.000 0.746 48 E HN 0.276 nan 8.360 nan 0.000 0.452 49 S N 0.186 115.850 115.700 -0.058 0.000 2.365 49 S HA -0.241 4.228 4.470 -0.003 0.000 0.225 49 S C 1.984 176.649 174.600 0.108 0.000 1.039 49 S CA 1.672 59.870 58.200 -0.004 0.000 1.033 49 S CB -0.377 62.979 63.200 0.260 0.000 0.887 49 S HN 0.435 nan 8.310 nan 0.000 0.447 50 H N 1.047 120.200 119.070 0.140 0.000 2.290 50 H HA -0.113 4.441 4.556 -0.003 0.000 0.298 50 H C 1.610 176.971 175.328 0.054 0.000 1.087 50 H CA 2.264 58.402 56.048 0.151 0.000 1.291 50 H CB -0.722 29.123 29.762 0.139 0.000 1.369 50 H HN 0.390 nan 8.280 nan 0.000 0.492 51 D N 0.254 120.708 120.400 0.091 0.000 2.144 51 D HA -0.146 4.492 4.640 -0.003 0.000 0.199 51 D C 2.586 178.857 176.300 -0.049 0.000 0.984 51 D CA 1.052 55.056 54.000 0.007 0.000 0.834 51 D CB -1.093 39.696 40.800 -0.019 0.000 0.955 51 D HN 0.361 nan 8.370 nan 0.000 0.465 52 C N 0.315 119.548 119.300 -0.111 0.000 2.386 52 C HA -0.238 4.220 4.460 -0.003 0.000 0.279 52 C C 2.620 177.497 174.990 -0.188 0.000 1.208 52 C CA 0.679 59.587 59.018 -0.183 0.000 1.747 52 C CB -1.491 26.028 27.740 -0.367 0.000 2.046 52 C HN 0.199 nan 8.230 nan 0.000 0.453 53 F N 1.238 121.151 119.950 -0.060 0.000 2.126 53 F HA -0.074 4.451 4.527 -0.003 0.000 0.299 53 F C 2.472 178.206 175.800 -0.109 0.000 1.096 53 F CA 2.093 60.035 58.000 -0.096 0.000 1.255 53 F CB -1.024 37.869 39.000 -0.179 0.000 0.997 53 F HN 0.458 nan 8.300 nan 0.000 0.479 54 E N 0.371 120.534 120.200 -0.061 0.000 2.072 54 E HA -0.215 4.133 4.350 -0.003 0.000 0.191 54 E C 1.732 178.341 176.600 0.015 0.000 0.985 54 E CA 1.517 57.814 56.400 -0.171 0.000 0.801 54 E CB -0.094 29.393 29.700 -0.354 0.000 0.750 54 E HN 0.245 nan 8.360 nan 0.000 0.452 55 D N 0.514 120.993 120.400 0.132 0.000 2.116 55 D HA -0.209 4.429 4.640 -0.003 0.000 0.193 55 D C 1.876 178.337 176.300 0.268 0.000 0.998 55 D CA 1.446 55.612 54.000 0.277 0.000 0.836 55 D CB -0.271 40.627 40.800 0.165 0.000 0.951 55 D HN 0.221 nan 8.370 nan 0.000 0.449 56 E N -0.413 119.912 120.200 0.207 0.000 2.208 56 E HA -0.109 4.239 4.350 -0.003 0.000 0.193 56 E C 1.827 178.637 176.600 0.349 0.000 0.988 56 E CA 0.515 57.066 56.400 0.252 0.000 0.828 56 E CB -0.406 29.438 29.700 0.241 0.000 0.763 56 E HN 0.409 nan 8.360 nan 0.000 0.478 57 W N 0.142 121.485 121.300 0.072 0.000 2.338 57 W HA -0.263 4.395 4.660 -0.003 0.000 0.304 57 W C 1.164 177.717 176.519 0.057 0.000 1.212 57 W CA 1.852 59.212 57.345 0.026 0.000 1.264 57 W CB -0.646 28.692 29.460 -0.203 0.000 1.142 57 W HN 0.117 nan 8.180 nan 0.000 0.512 58 Y N 1.001 121.307 120.300 0.009 0.000 2.538 58 Y HA -0.226 4.322 4.550 -0.003 0.000 0.287 58 Y C 1.988 177.719 175.900 -0.282 0.000 1.157 58 Y CA 1.621 59.576 58.100 -0.240 0.000 1.338 58 Y CB -1.111 37.323 38.460 -0.043 0.000 0.970 58 Y HN 0.076 nan 8.280 nan 0.000 0.564 59 N N -1.166 117.443 118.700 -0.151 0.000 2.336 59 N HA -0.005 4.733 4.740 -0.003 0.000 0.189 59 N C -0.878 174.141 175.510 -0.819 0.000 1.113 59 N CA 0.388 53.151 53.050 -0.478 0.000 0.858 59 N CB 0.143 38.254 38.487 -0.627 0.000 0.970 59 N HN 0.269 nan 8.380 nan 0.000 0.471 60 Y N -0.516 119.665 120.300 -0.199 0.000 2.536 60 Y HA 0.544 5.092 4.550 -0.003 0.000 0.347 60 Y C 0.994 176.770 175.900 -0.206 0.000 1.000 60 Y CA -1.429 56.560 58.100 -0.184 0.000 1.051 60 Y CB 0.991 39.361 38.460 -0.150 0.000 1.259 60 Y HN -0.196 nan 8.280 nan 0.000 0.468 61 G N 1.532 110.357 108.800 0.041 0.000 2.442 61 G HA2 0.161 4.120 3.960 -0.003 0.000 0.249 61 G HA3 0.161 4.120 3.960 -0.003 0.000 0.249 61 G C 0.504 175.409 174.900 0.008 0.000 1.263 61 G CA -0.680 44.420 45.100 -0.000 0.000 0.846 61 G HN 0.647 nan 8.290 nan 0.000 0.555 62 R N 2.029 122.522 120.500 -0.011 0.000 2.341 62 R HA -0.050 4.288 4.340 -0.003 0.000 0.213 62 R C 1.803 178.158 176.300 0.091 0.000 1.082 62 R CA 0.858 56.977 56.100 0.032 0.000 1.017 62 R CB -0.267 30.059 30.300 0.045 0.000 0.860 62 R HN 0.553 nan 8.270 nan 0.000 0.473 63 G N -0.362 108.482 108.800 0.074 0.000 3.079 63 G HA2 0.014 3.972 3.960 -0.003 0.000 0.233 63 G HA3 0.014 3.972 3.960 -0.003 0.000 0.233 63 G C 0.369 175.317 174.900 0.080 0.000 1.062 63 G CA -0.502 44.644 45.100 0.076 0.000 0.809 63 G HN 0.224 nan 8.290 nan 0.000 0.535 64 N N 0.530 119.282 118.700 0.087 0.000 2.329 64 N HA 0.005 4.743 4.740 -0.003 0.000 0.237 64 N C 1.476 177.041 175.510 0.091 0.000 1.258 64 N CA 0.411 53.516 53.050 0.092 0.000 0.866 64 N CB 0.795 39.344 38.487 0.104 0.000 1.102 64 N HN -0.056 nan 8.380 nan 0.000 0.440 65 T N 1.791 116.390 114.554 0.075 0.000 2.699 65 T HA -0.194 4.154 4.350 -0.003 0.000 0.268 65 T C 1.314 176.059 174.700 0.076 0.000 1.036 65 T CA 1.465 63.581 62.100 0.026 0.000 1.147 65 T CB -0.193 68.659 68.868 -0.026 0.000 0.862 65 T HN 0.552 nan 8.240 nan 0.000 0.446 66 E N 0.974 121.228 120.200 0.090 0.000 2.051 66 E HA -0.082 4.266 4.350 -0.003 0.000 0.192 66 E C 2.483 179.096 176.600 0.021 0.000 0.991 66 E CA 1.256 57.636 56.400 -0.032 0.000 0.799 66 E CB -0.407 28.935 29.700 -0.595 0.000 0.748 66 E HN 0.374 nan 8.360 nan 0.000 0.449 67 S N -0.155 115.587 115.700 0.070 0.000 2.383 67 S HA -0.146 4.323 4.470 -0.003 0.000 0.227 67 S C 1.715 176.527 174.600 0.353 0.000 1.026 67 S CA 1.142 59.481 58.200 0.231 0.000 0.981 67 S CB -0.023 63.267 63.200 0.151 0.000 0.818 67 S HN 0.083 nan 8.310 nan 0.000 0.472 68 K N -0.157 120.400 120.400 0.261 0.000 2.002 68 K HA -0.086 4.233 4.320 -0.003 0.000 0.209 68 K C 1.856 178.589 176.600 0.222 0.000 1.048 68 K CA 1.749 58.196 56.287 0.266 0.000 0.930 68 K CB -0.440 32.179 32.500 0.197 0.000 0.714 68 K HN 0.490 nan 8.250 nan 0.000 0.438 69 F N 1.897 121.910 119.950 0.105 0.000 2.102 69 F HA -0.184 4.341 4.527 -0.004 0.000 0.298 69 F C 1.757 177.617 175.800 0.100 0.000 1.105 69 F CA 1.354 59.461 58.000 0.178 0.000 1.239 69 F CB -0.331 38.771 39.000 0.171 0.000 0.991 69 F HN -0.094 nan 8.300 nan 0.000 0.474 70 L N -0.501 120.690 121.223 -0.054 0.000 2.017 70 L HA -0.262 4.076 4.340 -0.003 0.000 0.208 70 L C 2.573 179.232 176.870 -0.351 0.000 1.073 70 L CA 1.961 56.687 54.840 -0.191 0.000 0.745 70 L CB -1.063 41.115 42.059 0.198 0.000 0.894 70 L HN 0.230 nan 8.230 nan 0.000 0.432 71 H N -0.362 118.483 119.070 -0.375 0.000 2.352 71 H HA -0.141 4.414 4.556 -0.002 0.000 0.299 71 H C 2.127 176.976 175.328 -0.798 0.000 1.097 71 H CA 1.681 57.261 56.048 -0.780 0.000 1.311 71 H CB -0.176 29.035 29.762 -0.920 0.000 1.377 71 H HN 0.291 nan 8.280 nan 0.000 0.504 72 G N 0.084 108.484 108.800 -0.667 0.000 2.440 72 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.218 72 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.218 72 G C 1.514 175.917 174.900 -0.829 0.000 1.154 72 G CA 1.033 45.428 45.100 -1.174 0.000 0.767 72 G HN 0.268 nan 8.290 nan 0.000 0.552 73 M N 0.390 119.584 119.600 -0.677 0.000 2.117 73 M HA -0.011 4.467 4.480 -0.003 0.000 0.262 73 M C 2.813 178.788 176.300 -0.541 0.000 1.065 73 M CA 0.644 55.491 55.300 -0.756 0.000 1.114 73 M CB -1.228 30.360 32.600 -1.686 0.000 1.361 73 M HN 0.111 nan 8.290 nan 0.000 0.408 74 V N 1.324 120.932 119.914 -0.510 0.000 2.278 74 V HA -0.316 3.803 4.120 -0.003 0.000 0.251 74 V C 2.693 178.699 176.094 -0.147 0.000 1.062 74 V CA 1.868 63.946 62.300 -0.370 0.000 1.038 74 V CB -0.926 30.461 31.823 -0.726 0.000 0.646 74 V HN 0.513 nan 8.190 nan 0.000 0.447 75 Q N -0.468 119.187 119.800 -0.243 0.000 2.119 75 Q HA -0.123 4.215 4.340 -0.003 0.000 0.201 75 Q C 2.357 178.461 176.000 0.173 0.000 0.972 75 Q CA 1.645 57.428 55.803 -0.034 0.000 0.847 75 Q CB -0.852 27.845 28.738 -0.069 0.000 0.903 75 Q HN 0.588 nan 8.270 nan 0.000 0.433 76 V N 1.829 121.804 119.914 0.102 0.000 2.343 76 V HA -0.253 3.865 4.120 -0.003 0.000 0.247 76 V C 2.507 178.885 176.094 0.472 0.000 1.051 76 V CA 1.883 64.321 62.300 0.231 0.000 1.036 76 V CB -1.162 30.684 31.823 0.039 0.000 0.654 76 V HN 0.375 nan 8.190 nan 0.000 0.451 77 A N -0.029 123.040 122.820 0.415 0.000 1.898 77 A HA -0.033 4.285 4.320 -0.003 0.000 0.216 77 A C 2.426 180.301 177.584 0.485 0.000 1.181 77 A CA 1.945 54.343 52.037 0.601 0.000 0.620 77 A CB -0.782 18.577 19.000 0.597 0.000 0.819 77 A HN 0.554 nan 8.150 nan 0.000 0.442 78 A N -0.391 122.669 122.820 0.399 0.000 1.902 78 A HA 0.143 4.461 4.320 -0.003 0.000 0.217 78 A C 2.423 180.157 177.584 0.249 0.000 1.181 78 A CA 1.909 54.121 52.037 0.293 0.000 0.623 78 A CB -1.438 17.687 19.000 0.209 0.000 0.818 78 A HN 0.720 nan 8.150 nan 0.000 0.443 79 G N -0.304 108.653 108.800 0.263 0.000 2.446 79 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.217 79 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.217 79 G C 1.780 176.673 174.900 -0.012 0.000 1.168 79 G CA 1.676 46.814 45.100 0.063 0.000 0.771 79 G HN 0.847 nan 8.290 nan 0.000 0.551 80 A N -0.299 122.652 122.820 0.218 0.000 1.940 80 A HA -0.074 4.244 4.320 -0.003 0.000 0.219 80 A C 2.249 179.777 177.584 -0.093 0.000 1.176 80 A CA 1.828 53.867 52.037 0.003 0.000 0.631 80 A CB -0.664 18.217 19.000 -0.199 0.000 0.814 80 A HN 0.457 nan 8.150 nan 0.000 0.446 81 Y N 0.970 121.231 120.300 -0.064 0.000 2.181 81 Y HA -0.176 4.372 4.550 -0.004 0.000 0.288 81 Y C 2.185 178.256 175.900 0.287 0.000 1.146 81 Y CA 1.861 60.089 58.100 0.213 0.000 1.164 81 Y CB -0.150 38.479 38.460 0.282 0.000 0.982 81 Y HN 0.194 nan 8.280 nan 0.000 0.515 82 K N -0.729 119.767 120.400 0.159 0.000 2.009 82 K HA -0.263 4.056 4.320 -0.003 0.000 0.210 82 K C 2.061 178.686 176.600 0.042 0.000 1.049 82 K CA 2.034 58.348 56.287 0.045 0.000 0.929 82 K CB -1.134 31.322 32.500 -0.074 0.000 0.714 82 K HN 0.482 nan 8.250 nan 0.000 0.440 83 H N 0.185 119.168 119.070 -0.145 0.000 2.256 83 H HA -0.092 4.462 4.556 -0.004 0.000 0.299 83 H C 1.969 177.177 175.328 -0.200 0.000 1.071 83 H CA 2.013 57.906 56.048 -0.258 0.000 1.280 83 H CB -0.380 29.090 29.762 -0.486 0.000 1.370 83 H HN 0.068 nan 8.280 nan 0.000 0.490 84 F N 0.331 120.209 119.950 -0.119 0.000 2.163 84 F HA -0.025 4.503 4.527 0.001 0.000 0.297 84 F C 2.041 177.759 175.800 -0.137 0.000 1.094 84 F CA 1.543 59.467 58.000 -0.127 0.000 1.290 84 F CB -0.228 38.863 39.000 0.152 0.000 1.017 84 F HN 0.269 nan 8.300 nan 0.000 0.483 85 D N -1.869 118.554 120.400 0.039 0.000 2.301 85 D HA 0.016 4.654 4.640 -0.003 0.000 0.206 85 D C 1.137 177.030 176.300 -0.678 0.000 0.979 85 D CA 0.980 54.780 54.000 -0.335 0.000 0.874 85 D CB -0.067 40.423 40.800 -0.517 0.000 0.968 85 D HN 0.208 nan 8.370 nan 0.000 0.510 86 F N 0.277 120.097 119.950 -0.216 0.000 2.729 86 F HA 0.252 4.778 4.527 -0.002 0.000 0.315 86 F C -0.028 175.671 175.800 -0.168 0.000 1.102 86 F CA -0.410 57.466 58.000 -0.206 0.000 1.204 86 F CB 0.045 38.893 39.000 -0.254 0.000 1.052 86 F HN -0.303 nan 8.300 nan 0.000 0.551 87 E N 1.715 121.868 120.200 -0.079 0.000 2.165 87 E HA -0.284 4.064 4.350 -0.003 0.000 0.203 87 E C -0.533 176.043 176.600 -0.041 0.000 1.335 87 E CA 0.582 56.915 56.400 -0.112 0.000 0.708 87 E CB -0.949 28.692 29.700 -0.098 0.000 1.105 87 E HN 0.269 nan 8.360 nan 0.000 0.346 88 D N 0.124 120.511 120.400 -0.021 0.000 2.460 88 D HA 0.131 4.770 4.640 -0.003 0.000 0.268 88 D C 0.166 176.438 176.300 -0.046 0.000 1.153 88 D CA -0.554 53.429 54.000 -0.029 0.000 0.929 88 D CB 0.614 41.391 40.800 -0.039 0.000 1.015 88 D HN -0.080 nan 8.370 nan 0.000 0.502 89 D N 1.126 121.508 120.400 -0.030 0.000 2.178 89 D HA -0.122 4.516 4.640 -0.003 0.000 0.202 89 D C 1.105 177.340 176.300 -0.107 0.000 0.974 89 D CA 0.772 54.740 54.000 -0.054 0.000 0.841 89 D CB 0.379 41.161 40.800 -0.029 0.000 0.953 89 D HN 0.433 nan 8.370 nan 0.000 0.478 90 D N -0.325 120.025 120.400 -0.083 0.000 2.144 90 D HA -0.051 4.587 4.640 -0.003 0.000 0.200 90 D C 2.159 178.400 176.300 -0.099 0.000 0.978 90 D CA 1.160 55.110 54.000 -0.083 0.000 0.833 90 D CB -0.478 40.286 40.800 -0.061 0.000 0.961 90 D HN 0.266 nan 8.370 nan 0.000 0.470 91 G N 0.814 109.549 108.800 -0.107 0.000 2.408 91 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.217 91 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.217 91 G C 1.521 176.329 174.900 -0.153 0.000 1.150 91 G CA 0.449 45.479 45.100 -0.117 0.000 0.776 91 G HN 0.172 nan 8.290 nan 0.000 0.542 92 M N 0.108 119.575 119.600 -0.222 0.000 2.067 92 M HA -0.036 4.443 4.480 -0.003 0.000 0.260 92 M C 2.743 178.750 176.300 -0.488 0.000 1.069 92 M CA 1.379 56.418 55.300 -0.436 0.000 1.117 92 M CB -0.253 32.053 32.600 -0.490 0.000 1.334 92 M HN 0.161 nan 8.290 nan 0.000 0.407 93 R N -0.526 119.797 120.500 -0.295 0.000 2.105 93 R HA -0.111 4.228 4.340 -0.003 0.000 0.239 93 R C 2.246 178.515 176.300 -0.051 0.000 1.135 93 R CA 1.879 57.886 56.100 -0.156 0.000 0.967 93 R CB -0.269 29.970 30.300 -0.102 0.000 0.861 93 R HN 0.437 nan 8.270 nan 0.000 0.442 94 S N 1.083 116.750 115.700 -0.056 0.000 2.348 94 S HA -0.102 4.366 4.470 -0.003 0.000 0.221 94 S C 1.965 176.588 174.600 0.038 0.000 1.033 94 S CA 1.045 59.240 58.200 -0.008 0.000 1.010 94 S CB -0.223 62.964 63.200 -0.022 0.000 0.891 94 S HN 0.197 nan 8.310 nan 0.000 0.442 95 L N 0.197 121.436 121.223 0.028 0.000 2.042 95 L HA -0.121 4.217 4.340 -0.003 0.000 0.210 95 L C 2.304 179.337 176.870 0.273 0.000 1.076 95 L CA 1.151 56.058 54.840 0.111 0.000 0.749 95 L CB -0.570 41.545 42.059 0.093 0.000 0.893 95 L HN 0.229 nan 8.230 nan 0.000 0.432 96 F N 0.045 119.994 119.950 -0.003 0.000 2.171 96 F HA -0.164 4.361 4.527 -0.004 0.000 0.300 96 F C 2.767 178.571 175.800 0.007 0.000 1.090 96 F CA 1.182 59.184 58.000 0.002 0.000 1.293 96 F CB -0.800 38.188 39.000 -0.021 0.000 1.013 96 F HN 0.032 nan 8.300 nan 0.000 0.486 97 R N -0.313 120.303 120.500 0.193 0.000 2.092 97 R HA -0.115 4.224 4.340 -0.003 0.000 0.231 97 R C 1.987 178.330 176.300 0.071 0.000 1.119 97 R CA 1.773 57.932 56.100 0.098 0.000 0.970 97 R CB -0.315 30.021 30.300 0.060 0.000 0.864 97 R HN 0.147 nan 8.270 nan 0.000 0.440 98 T N 0.106 114.716 114.554 0.093 0.000 2.821 98 T HA -0.130 4.218 4.350 -0.003 0.000 0.267 98 T C 1.845 176.636 174.700 0.152 0.000 1.046 98 T CA 1.505 63.674 62.100 0.115 0.000 1.139 98 T CB -0.148 68.820 68.868 0.167 0.000 0.871 98 T HN 0.487 nan 8.240 nan 0.000 0.454 99 S N 2.147 117.897 115.700 0.082 0.000 2.368 99 S HA -0.026 4.443 4.470 -0.003 0.000 0.225 99 S C 2.109 176.637 174.600 -0.120 0.000 1.030 99 S CA 0.801 58.934 58.200 -0.112 0.000 0.999 99 S CB -0.932 62.161 63.200 -0.178 0.000 0.844 99 S HN 0.449 nan 8.310 nan 0.000 0.459 100 L N 1.434 122.691 121.223 0.056 0.000 2.081 100 L HA -0.198 4.141 4.340 -0.003 0.000 0.212 100 L C 3.120 180.026 176.870 0.059 0.000 1.080 100 L CA 1.713 56.630 54.840 0.127 0.000 0.754 100 L CB -0.794 41.309 42.059 0.074 0.000 0.893 100 L HN 0.488 nan 8.230 nan 0.000 0.433 101 Q N -0.980 118.800 119.800 -0.033 0.000 2.079 101 Q HA -0.205 4.133 4.340 -0.003 0.000 0.200 101 Q C 2.181 178.049 176.000 -0.221 0.000 0.974 101 Q CA 1.609 57.323 55.803 -0.148 0.000 0.840 101 Q CB -0.354 28.231 28.738 -0.255 0.000 0.898 101 Q HN 0.489 nan 8.270 nan 0.000 0.430 102 Y N -0.412 119.799 120.300 -0.149 0.000 2.224 102 Y HA -0.170 4.379 4.550 -0.003 0.000 0.289 102 Y C 1.880 177.716 175.900 -0.107 0.000 1.146 102 Y CA 0.959 58.945 58.100 -0.191 0.000 1.182 102 Y CB -0.139 38.133 38.460 -0.313 0.000 0.983 102 Y HN 0.058 nan 8.280 nan 0.000 0.524 103 F N -0.217 119.794 119.950 0.101 0.000 2.558 103 F HA 0.042 4.567 4.527 -0.003 0.000 0.298 103 F C 1.092 176.899 175.800 0.012 0.000 1.119 103 F CA -0.022 58.012 58.000 0.057 0.000 1.451 103 F CB -0.649 38.368 39.000 0.029 0.000 1.091 103 F HN -0.247 nan 8.300 nan 0.000 0.563 104 R N 0.321 120.915 120.500 0.157 0.000 2.504 104 R HA 0.203 4.541 4.340 -0.003 0.000 0.291 104 R C 1.447 177.775 176.300 0.048 0.000 0.974 104 R CA 1.042 57.183 56.100 0.068 0.000 1.077 104 R CB -0.418 29.888 30.300 0.009 0.000 0.926 104 R HN 0.459 nan 8.270 nan 0.000 0.407 105 G N 1.514 110.331 108.800 0.028 0.000 2.299 105 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.237 105 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.237 105 G C 0.269 175.158 174.900 -0.017 0.000 1.027 105 G CA -0.004 45.100 45.100 0.006 0.000 0.619 105 G HN 0.470 nan 8.290 nan 0.000 0.513 106 V N 3.465 123.371 119.914 -0.012 0.000 2.673 106 V HA 0.345 4.463 4.120 -0.003 0.000 0.303 106 V C -1.020 175.011 176.094 -0.105 0.000 1.046 106 V CA -0.604 61.620 62.300 -0.126 0.000 1.126 106 V CB 0.781 32.572 31.823 -0.053 0.000 0.934 106 V HN 0.249 nan 8.190 nan 0.000 0.487 107 P HA 0.071 nan 4.420 nan 0.000 0.267 107 P C 0.515 177.817 177.300 0.004 0.000 1.201 107 P CA -0.021 63.067 63.100 -0.020 0.000 0.775 107 P CB 0.373 32.113 31.700 0.066 0.000 0.854 108 N N 0.519 119.227 118.700 0.015 0.000 2.364 108 N HA -0.091 4.647 4.740 -0.003 0.000 0.183 108 N C -0.159 175.369 175.510 0.030 0.000 1.022 108 N CA 1.430 54.485 53.050 0.010 0.000 0.883 108 N CB -0.178 38.314 38.487 0.008 0.000 0.965 108 N HN 0.483 nan 8.380 nan 0.000 0.438 109 D N -0.829 119.608 120.400 0.062 0.000 2.788 109 D HA 0.159 4.798 4.640 -0.003 0.000 0.247 109 D C -1.417 174.971 176.300 0.147 0.000 1.236 109 D CA -0.319 53.731 54.000 0.083 0.000 0.898 109 D CB 1.797 42.634 40.800 0.061 0.000 1.401 109 D HN -0.034 nan 8.370 nan 0.000 0.549 110 Y N 1.877 122.136 120.300 -0.069 0.000 2.362 110 Y HA 0.158 4.707 4.550 -0.003 0.000 0.326 110 Y C -0.672 175.166 175.900 -0.102 0.000 1.083 110 Y CA -0.691 57.326 58.100 -0.138 0.000 1.073 110 Y CB 0.500 38.776 38.460 -0.308 0.000 1.211 110 Y HN 0.461 nan 8.280 nan 0.000 0.433 111 Y N 3.831 123.892 120.300 -0.399 0.000 4.079 111 Y HA -0.247 4.300 4.550 -0.004 0.000 0.223 111 Y C 1.500 177.221 175.900 -0.299 0.000 1.155 111 Y CA 1.889 59.761 58.100 -0.379 0.000 1.805 111 Y CB -1.242 36.918 38.460 -0.500 0.000 1.571 111 Y HN 1.140 nan 8.280 nan 0.000 0.654 112 G N -2.189 106.595 108.800 -0.025 0.000 2.241 112 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.244 112 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.244 112 G C 0.015 174.951 174.900 0.058 0.000 0.998 112 G CA -0.121 44.991 45.100 0.019 0.000 0.621 112 G HN 0.597 nan 8.290 nan 0.000 0.519 113 V N 1.759 121.732 119.914 0.097 0.000 2.530 113 V HA 0.463 4.581 4.120 -0.003 0.000 0.282 113 V C 0.289 176.444 176.094 0.102 0.000 1.048 113 V CA 0.047 62.429 62.300 0.136 0.000 0.997 113 V CB 1.682 33.682 31.823 0.294 0.000 0.987 113 V HN 0.377 nan 8.190 nan 0.000 0.477 114 D N 4.069 124.513 120.400 0.073 0.000 2.393 114 D HA 0.224 4.862 4.640 -0.003 0.000 0.232 114 D C 0.608 176.922 176.300 0.022 0.000 1.192 114 D CA -0.162 53.869 54.000 0.053 0.000 0.882 114 D CB 1.057 41.891 40.800 0.057 0.000 1.038 114 D HN 0.346 nan 8.370 nan 0.000 0.499 115 L N 3.585 124.797 121.223 -0.019 0.000 2.240 115 L HA -0.024 4.314 4.340 -0.003 0.000 0.211 115 L C 1.998 178.791 176.870 -0.129 0.000 1.106 115 L CA 0.358 55.113 54.840 -0.142 0.000 0.793 115 L CB -0.290 41.666 42.059 -0.171 0.000 0.927 115 L HN 0.455 nan 8.230 nan 0.000 0.446 116 L N -0.092 121.098 121.223 -0.055 0.000 2.012 116 L HA -0.270 4.068 4.340 -0.003 0.000 0.210 116 L C 2.179 179.025 176.870 -0.040 0.000 1.073 116 L CA 1.964 56.778 54.840 -0.043 0.000 0.748 116 L CB -0.718 41.333 42.059 -0.014 0.000 0.891 116 L HN 0.342 nan 8.230 nan 0.000 0.431 117 D N -1.604 118.801 120.400 0.009 0.000 2.097 117 D HA -0.153 4.485 4.640 -0.003 0.000 0.197 117 D C 2.181 178.503 176.300 0.036 0.000 0.984 117 D CA 1.194 55.233 54.000 0.065 0.000 0.826 117 D CB 0.124 41.037 40.800 0.189 0.000 0.973 117 D HN 0.100 nan 8.370 nan 0.000 0.460 118 V N 0.535 120.479 119.914 0.051 0.000 2.255 118 V HA -0.265 3.853 4.120 -0.003 0.000 0.247 118 V C 2.583 178.523 176.094 -0.258 0.000 1.051 118 V CA 2.122 64.403 62.300 -0.031 0.000 1.018 118 V CB -0.547 31.176 31.823 -0.165 0.000 0.641 118 V HN 0.217 nan 8.190 nan 0.000 0.445 119 R N -0.442 119.913 120.500 -0.243 0.000 2.091 119 R HA -0.154 4.185 4.340 -0.003 0.000 0.238 119 R C 2.418 178.605 176.300 -0.190 0.000 1.136 119 R CA 1.958 57.946 56.100 -0.187 0.000 0.959 119 R CB -0.786 29.439 30.300 -0.124 0.000 0.856 119 R HN 0.526 nan 8.270 nan 0.000 0.437 120 T N 0.117 114.563 114.554 -0.181 0.000 2.652 120 T HA -0.161 4.187 4.350 -0.003 0.000 0.267 120 T C 1.849 176.383 174.700 -0.276 0.000 1.039 120 T CA 2.029 64.022 62.100 -0.179 0.000 1.153 120 T CB -0.326 68.463 68.868 -0.132 0.000 0.863 120 T HN 0.333 nan 8.240 nan 0.000 0.428 121 T N 1.666 115.940 114.554 -0.467 0.000 2.777 121 T HA -0.047 4.301 4.350 -0.003 0.000 0.266 121 T C 2.191 176.581 174.700 -0.517 0.000 1.040 121 T CA 0.843 62.536 62.100 -0.678 0.000 1.141 121 T CB -0.501 67.437 68.868 -1.550 0.000 0.868 121 T HN 0.125 nan 8.240 nan 0.000 0.444 122 V N 1.768 121.352 119.914 -0.550 0.000 2.295 122 V HA -0.203 3.916 4.120 -0.003 0.000 0.246 122 V C 2.795 178.775 176.094 -0.189 0.000 1.049 122 V CA 2.132 64.110 62.300 -0.536 0.000 1.024 122 V CB -1.196 30.262 31.823 -0.609 0.000 0.648 122 V HN 0.548 nan 8.190 nan 0.000 0.447 123 T N 0.576 115.036 114.554 -0.157 0.000 2.652 123 T HA -0.192 4.156 4.350 -0.003 0.000 0.267 123 T C 1.778 176.436 174.700 -0.069 0.000 1.039 123 T CA 1.796 63.850 62.100 -0.076 0.000 1.153 123 T CB -0.440 68.385 68.868 -0.071 0.000 0.863 123 T HN 0.446 nan 8.240 nan 0.000 0.428 124 N N 1.711 120.342 118.700 -0.114 0.000 2.223 124 N HA 0.027 4.765 4.740 -0.003 0.000 0.185 124 N C 2.061 177.518 175.510 -0.087 0.000 1.016 124 N CA 1.158 54.147 53.050 -0.102 0.000 0.863 124 N CB -0.664 37.747 38.487 -0.128 0.000 0.983 124 N HN 0.455 nan 8.380 nan 0.000 0.429 125 A N 1.242 124.018 122.820 -0.072 0.000 2.019 125 A HA -0.056 4.263 4.320 -0.003 0.000 0.219 125 A C 2.237 179.810 177.584 -0.019 0.000 1.164 125 A CA 0.777 52.795 52.037 -0.032 0.000 0.644 125 A CB -0.729 18.363 19.000 0.154 0.000 0.805 125 A HN 0.241 nan 8.150 nan 0.000 0.449 126 L N -0.730 120.513 121.223 0.033 0.000 2.187 126 L HA -0.177 4.161 4.340 -0.003 0.000 0.213 126 L C 2.569 179.417 176.870 -0.036 0.000 1.100 126 L CA 1.433 56.276 54.840 0.005 0.000 0.765 126 L CB -0.265 41.810 42.059 0.026 0.000 0.904 126 L HN 0.352 nan 8.230 nan 0.000 0.437 127 S N -2.023 113.649 115.700 -0.047 0.000 2.460 127 S HA -0.005 4.464 4.470 -0.003 0.000 0.226 127 S C 0.370 174.930 174.600 -0.067 0.000 1.057 127 S CA 0.134 58.303 58.200 -0.051 0.000 0.948 127 S CB 0.287 63.459 63.200 -0.046 0.000 0.822 127 S HN 0.338 nan 8.310 nan 0.000 0.512 128 D N 0.106 120.452 120.400 -0.090 0.000 2.386 128 D HA 0.366 5.004 4.640 -0.003 0.000 0.247 128 D C -2.466 173.724 176.300 -0.183 0.000 1.336 128 D CA -1.974 51.959 54.000 -0.113 0.000 0.976 128 D CB 1.613 42.358 40.800 -0.091 0.000 1.257 128 D HN -0.169 nan 8.370 nan 0.000 0.570 129 P HA -0.146 nan 4.420 nan 0.000 0.218 129 P C 1.244 178.185 177.300 -0.598 0.000 1.146 129 P CA 1.050 63.891 63.100 -0.433 0.000 0.813 129 P CB 0.163 31.610 31.700 -0.422 0.000 0.778 130 S N -1.005 114.384 115.700 -0.518 0.000 2.595 130 S HA -0.009 4.459 4.470 -0.003 0.000 0.235 130 S C 1.901 176.226 174.600 -0.458 0.000 0.974 130 S CA 0.709 58.412 58.200 -0.828 0.000 0.942 130 S CB -1.108 61.884 63.200 -0.347 0.000 0.766 130 S HN 0.110 nan 8.310 nan 0.000 0.536 131 A N 1.871 124.521 122.820 -0.283 0.000 2.024 131 A HA 0.090 4.408 4.320 -0.003 0.000 0.220 131 A C 2.153 179.696 177.584 -0.068 0.000 1.164 131 A CA 1.306 53.247 52.037 -0.160 0.000 0.643 131 A CB -0.711 18.184 19.000 -0.175 0.000 0.806 131 A HN 0.620 nan 8.150 nan 0.000 0.451 132 L N -0.972 120.233 121.223 -0.031 0.000 2.313 132 L HA -0.038 4.300 4.340 -0.003 0.000 0.214 132 L C 0.442 177.731 176.870 0.698 0.000 1.119 132 L CA 0.027 55.081 54.840 0.358 0.000 0.809 132 L CB -0.520 41.745 42.059 0.344 0.000 0.933 132 L HN 0.462 nan 8.230 nan 0.000 0.449 133 H N 0.048 119.378 119.070 0.435 0.000 3.026 133 H HA 0.155 4.710 4.556 -0.003 0.000 0.289 133 H C 1.240 176.784 175.328 0.360 0.000 1.022 133 H CA 0.070 56.396 56.048 0.463 0.000 1.477 133 H CB 0.516 30.477 29.762 0.332 0.000 1.510 133 H HN 0.305 nan 8.280 nan 0.000 0.535 134 G N 3.149 112.213 108.800 0.440 0.000 2.184 134 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.264 134 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.264 134 G C 0.033 175.140 174.900 0.345 0.000 0.975 134 G CA 0.085 45.367 45.100 0.302 0.000 0.642 134 G HN 0.697 nan 8.290 nan 0.000 0.536 135 W N 2.925 124.381 121.300 0.260 0.000 2.304 135 W HA 0.634 5.294 4.660 0.001 0.000 0.313 135 W C 0.178 176.861 176.519 0.275 0.000 1.323 135 W CA -0.388 57.099 57.345 0.236 0.000 1.223 135 W CB 0.619 30.222 29.460 0.238 0.000 1.237 135 W HN 0.163 nan 8.180 nan 0.000 0.535 136 Q N 7.031 126.579 119.800 -0.421 0.000 2.333 136 Q HA 0.349 4.687 4.340 -0.003 0.000 0.267 136 Q C -0.347 175.125 176.000 -0.880 0.000 1.012 136 Q CA -1.039 54.493 55.803 -0.451 0.000 0.824 136 Q CB 2.207 30.845 28.738 -0.167 0.000 1.290 136 Q HN 0.539 nan 8.270 nan 0.000 0.449 137 I N 2.938 123.002 120.570 -0.843 0.000 2.587 137 I HA 0.029 4.197 4.170 -0.003 0.000 0.284 137 I C 0.800 176.764 176.117 -0.255 0.000 1.134 137 I CA 0.267 61.184 61.300 -0.637 0.000 1.410 137 I CB 0.146 37.847 38.000 -0.498 0.000 1.392 137 I HN 0.190 nan 8.210 nan 0.000 0.545 138 R N 5.362 125.780 120.500 -0.137 0.000 2.441 138 R HA 0.437 4.776 4.340 -0.003 0.000 0.284 138 R C -0.859 175.437 176.300 -0.007 0.000 1.070 138 R CA -0.916 55.159 56.100 -0.043 0.000 1.047 138 R CB 1.103 31.406 30.300 0.005 0.000 1.016 138 R HN 0.321 nan 8.270 nan 0.000 0.477 139 L N 3.454 124.679 121.223 0.004 0.000 2.305 139 L HA 0.152 4.490 4.340 -0.003 0.000 0.284 139 L C -0.602 176.286 176.870 0.031 0.000 1.013 139 L CA -0.609 54.242 54.840 0.019 0.000 0.819 139 L CB 1.093 43.157 42.059 0.010 0.000 1.227 139 L HN 0.676 nan 8.230 nan 0.000 0.417 140 D N 2.533 122.961 120.400 0.047 0.000 2.916 140 D HA -0.022 4.617 4.640 -0.003 0.000 0.209 140 D C 0.621 176.952 176.300 0.051 0.000 1.255 140 D CA 1.045 55.084 54.000 0.064 0.000 0.627 140 D CB -1.598 39.263 40.800 0.102 0.000 0.959 140 D HN 1.129 nan 8.370 nan 0.000 0.393 141 G N -0.379 108.446 108.800 0.041 0.000 3.445 141 G HA2 0.193 4.151 3.960 -0.003 0.000 0.634 141 G HA3 0.193 4.151 3.960 -0.003 0.000 0.634 141 G C -0.251 174.666 174.900 0.029 0.000 0.909 141 G CA 0.009 45.130 45.100 0.035 0.000 0.740 141 G HN 1.054 nan 8.290 nan 0.000 0.441 142 E N 0.000 120.214 120.200 0.024 0.000 2.725 142 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 142 E CA 0.000 56.411 56.400 0.018 0.000 0.976 142 E CB 0.000 29.706 29.700 0.011 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440