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 2fgf_1_A DATA FIRST_RESID 19 DATA SEQUENCE DPKRLYCKNG GFFLRIHPDG RVDGVREKSD PHIKLQLQAE ERGVVSIKGV DATA SEQUENCE CANRYLAMKE DGRLLASKCV TDECFFFERL ESNNYNTYRS RKYTSWYVAL DATA SEQUENCE KRTGQYKLGS KTGPGQKAIL FLPMSAK 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 19 D HA 0.000 nan 4.640 nan 0.000 0.175 19 D C 0.000 176.298 176.300 -0.003 0.000 2.045 19 D CA 0.000 54.001 54.000 0.001 0.000 0.868 19 D CB 0.000 40.807 40.800 0.012 0.000 0.688 20 P HA 0.273 nan 4.420 nan 0.000 0.272 20 P C -0.782 176.505 177.300 -0.021 0.000 1.223 20 P CA -0.255 62.829 63.100 -0.027 0.000 0.784 20 P CB 1.046 32.721 31.700 -0.042 0.000 0.923 21 K N 0.636 121.023 120.400 -0.021 0.000 2.499 21 K HA 0.589 4.916 4.320 0.011 0.000 0.277 21 K C -0.822 175.777 176.600 -0.002 0.000 1.025 21 K CA -1.109 55.177 56.287 -0.002 0.000 0.900 21 K CB 1.894 34.408 32.500 0.024 0.000 1.494 21 K HN 0.348 nan 8.250 nan 0.000 0.442 22 R N 0.454 120.981 120.500 0.045 0.000 2.711 22 R HA 0.529 4.876 4.340 0.011 0.000 0.284 22 R C -0.798 175.643 176.300 0.235 0.000 0.968 22 R CA -0.894 55.272 56.100 0.111 0.000 0.924 22 R CB 1.645 31.987 30.300 0.071 0.000 1.162 22 R HN 0.435 nan 8.270 nan 0.000 0.465 23 L N 3.327 124.729 121.223 0.298 0.000 2.318 23 L HA 0.367 4.713 4.340 0.011 0.000 0.277 23 L C -1.091 176.128 176.870 0.581 0.000 1.008 23 L CA -0.762 54.285 54.840 0.344 0.000 0.846 23 L CB 1.046 43.110 42.059 0.009 0.000 1.220 23 L HN 0.580 nan 8.230 nan 0.000 0.423 24 Y N 3.682 124.222 120.300 0.400 0.000 2.367 24 Y HA 0.266 4.822 4.550 0.010 0.000 0.342 24 Y C 0.129 176.131 175.900 0.170 0.000 0.979 24 Y CA -0.328 57.842 58.100 0.116 0.000 1.161 24 Y CB 1.165 39.573 38.460 -0.086 0.000 1.155 24 Y HN 0.625 nan 8.280 nan 0.000 0.503 25 C N 8.272 127.363 119.300 -0.349 0.000 2.415 25 C HA 0.182 4.649 4.460 0.011 0.000 0.369 25 C C 1.729 176.341 174.990 -0.630 0.000 1.279 25 C CA -0.499 58.188 59.018 -0.551 0.000 1.886 25 C CB -0.363 27.092 27.740 -0.475 0.000 2.468 25 C HN 1.153 nan 8.230 nan 0.000 0.553 26 K N 3.552 123.707 120.400 -0.409 0.000 2.209 26 K HA -0.145 4.182 4.320 0.011 0.000 0.204 26 K C 0.761 177.204 176.600 -0.261 0.000 1.048 26 K CA 1.214 57.338 56.287 -0.273 0.000 0.940 26 K CB -0.140 32.150 32.500 -0.351 0.000 0.729 26 K HN 0.749 nan 8.250 nan 0.000 0.451 27 N N 0.048 118.581 118.700 -0.278 0.000 2.895 27 N HA 0.074 4.820 4.740 0.011 0.000 0.277 27 N C -0.057 175.399 175.510 -0.090 0.000 1.185 27 N CA 0.869 53.811 53.050 -0.180 0.000 1.106 27 N CB 0.294 38.670 38.487 -0.184 0.000 1.422 27 N HN 0.392 nan 8.380 nan 0.000 0.521 28 G N 1.044 109.809 108.800 -0.058 0.000 2.218 28 G HA2 -0.138 3.828 3.960 0.011 0.000 0.216 28 G HA3 -0.138 3.828 3.960 0.011 0.000 0.216 28 G C 0.616 175.501 174.900 -0.026 0.000 0.994 28 G CA -0.093 45.049 45.100 0.070 0.000 0.637 28 G HN 1.317 nan 8.290 nan 0.000 0.505 29 G N -0.851 107.799 108.800 -0.250 0.000 2.303 29 G HA2 0.024 3.991 3.960 0.011 0.000 0.260 29 G HA3 0.024 3.991 3.960 0.011 0.000 0.260 29 G C -0.108 174.422 174.900 -0.616 0.000 1.106 29 G CA 0.336 45.140 45.100 -0.492 0.000 0.900 29 G HN 1.269 nan 8.290 nan 0.000 0.495 30 F N -0.689 118.948 119.950 -0.522 0.000 2.520 30 F HA 0.738 5.266 4.527 0.002 0.000 0.322 30 F C 0.459 176.124 175.800 -0.225 0.000 1.103 30 F CA -1.435 56.420 58.000 -0.241 0.000 0.926 30 F CB 1.281 40.239 39.000 -0.071 0.000 1.154 30 F HN 0.043 nan 8.300 nan 0.000 0.453 31 F N 3.164 123.282 119.950 0.279 0.000 2.412 31 F HA 0.343 4.875 4.527 0.008 0.000 0.348 31 F C 0.204 176.138 175.800 0.222 0.000 1.102 31 F CA -0.671 57.490 58.000 0.268 0.000 1.196 31 F CB 0.618 39.752 39.000 0.223 0.000 1.144 31 F HN 0.200 nan 8.300 nan 0.000 0.541 32 L N 4.333 125.778 121.223 0.371 0.000 2.455 32 L HA 0.278 4.624 4.340 0.011 0.000 0.272 32 L C -0.072 176.876 176.870 0.130 0.000 1.174 32 L CA 0.252 55.211 54.840 0.198 0.000 0.869 32 L CB 0.239 42.317 42.059 0.031 0.000 1.130 32 L HN 0.702 nan 8.230 nan 0.000 0.474 33 R N 5.112 125.667 120.500 0.091 0.000 2.621 33 R HA 0.641 4.988 4.340 0.011 0.000 0.292 33 R C -1.555 174.730 176.300 -0.025 0.000 0.969 33 R CA -0.596 55.510 56.100 0.010 0.000 0.887 33 R CB 1.114 31.401 30.300 -0.022 0.000 1.180 33 R HN 0.742 nan 8.270 nan 0.000 0.450 34 I N 4.743 125.278 120.570 -0.059 0.000 2.382 34 I HA 0.308 4.485 4.170 0.011 0.000 0.286 34 I C -0.086 175.978 176.117 -0.090 0.000 1.002 34 I CA -0.759 60.527 61.300 -0.023 0.000 1.135 34 I CB 1.342 39.327 38.000 -0.025 0.000 1.288 34 I HN 0.542 nan 8.210 nan 0.000 0.448 35 H N 7.254 126.268 119.070 -0.093 0.000 2.482 35 H HA 0.202 4.763 4.556 0.009 0.000 0.344 35 H C -1.533 173.692 175.328 -0.172 0.000 1.151 35 H CA -1.582 54.321 56.048 -0.241 0.000 1.300 35 H CB 1.571 31.227 29.762 -0.177 0.000 1.494 35 H HN 0.374 nan 8.280 nan 0.000 0.542 36 P HA -0.156 nan 4.420 nan 0.000 0.219 36 P C 0.677 177.978 177.300 0.002 0.000 1.146 36 P CA 1.216 64.305 63.100 -0.018 0.000 0.808 36 P CB 0.179 31.875 31.700 -0.007 0.000 0.779 37 D N -1.485 118.914 120.400 -0.002 0.000 2.349 37 D HA 0.092 4.738 4.640 0.011 0.000 0.224 37 D C 1.489 177.789 176.300 0.000 0.000 1.029 37 D CA 0.644 54.639 54.000 -0.008 0.000 0.879 37 D CB -0.789 39.991 40.800 -0.033 0.000 0.906 37 D HN 0.286 nan 8.370 nan 0.000 0.528 38 G N -0.087 108.725 108.800 0.019 0.000 2.213 38 G HA2 -0.276 3.690 3.960 0.011 0.000 0.226 38 G HA3 -0.276 3.690 3.960 0.011 0.000 0.226 38 G C 0.368 175.288 174.900 0.032 0.000 0.992 38 G CA -0.206 44.909 45.100 0.024 0.000 0.632 38 G HN 0.433 nan 8.290 nan 0.000 0.511 39 R N -0.076 120.438 120.500 0.025 0.000 2.582 39 R HA 0.581 4.927 4.340 0.011 0.000 0.271 39 R C -0.415 176.001 176.300 0.193 0.000 1.078 39 R CA -0.033 56.092 56.100 0.042 0.000 1.127 39 R CB 1.517 31.738 30.300 -0.132 0.000 1.038 39 R HN 0.139 nan 8.270 nan 0.000 0.500 40 V N 2.047 122.080 119.914 0.199 0.000 2.709 40 V HA 0.304 4.430 4.120 0.011 0.000 0.308 40 V C -0.657 175.604 176.094 0.279 0.000 1.062 40 V CA -0.653 61.772 62.300 0.209 0.000 0.901 40 V CB 1.866 33.741 31.823 0.087 0.000 1.003 40 V HN 1.036 nan 8.190 nan 0.000 0.425 41 D N 2.409 122.955 120.400 0.244 0.000 3.145 41 D HA 0.597 5.243 4.640 0.011 0.000 0.345 41 D C -0.260 176.136 176.300 0.160 0.000 1.391 41 D CA -0.106 54.010 54.000 0.194 0.000 0.930 41 D CB 1.306 42.211 40.800 0.176 0.000 1.451 41 D HN 0.788 nan 8.370 nan 0.000 0.555 42 G N -1.283 107.583 108.800 0.109 0.000 2.481 42 G HA2 0.683 4.649 3.960 0.011 0.000 0.315 42 G HA3 0.683 4.649 3.960 0.011 0.000 0.315 42 G C -0.714 174.410 174.900 0.373 0.000 1.231 42 G CA -0.629 44.596 45.100 0.209 0.000 0.968 42 G HN 1.063 nan 8.290 nan 0.000 0.482 43 V N -0.787 119.438 119.914 0.518 0.000 3.007 43 V HA 0.574 4.701 4.120 0.011 0.000 0.311 43 V C 0.645 176.997 176.094 0.430 0.000 1.120 43 V CA -1.207 61.388 62.300 0.492 0.000 0.980 43 V CB 2.046 34.046 31.823 0.295 0.000 1.033 43 V HN 0.775 nan 8.190 nan 0.000 0.429 44 R N -0.188 120.419 120.500 0.178 0.000 2.210 44 R HA 0.148 4.495 4.340 0.011 0.000 0.203 44 R C 0.288 176.727 176.300 0.231 0.000 1.010 44 R CA 0.233 56.338 56.100 0.009 0.000 1.008 44 R CB 0.301 30.465 30.300 -0.226 0.000 0.923 44 R HN 0.840 nan 8.270 nan 0.000 0.469 45 E N 2.493 122.814 120.200 0.202 0.000 2.166 45 E HA -0.036 4.321 4.350 0.011 0.000 0.279 45 E C 0.643 177.287 176.600 0.073 0.000 1.095 45 E CA 0.019 56.498 56.400 0.130 0.000 0.888 45 E CB 0.846 30.594 29.700 0.080 0.000 1.041 45 E HN 0.173 nan 8.360 nan 0.000 0.414 46 K N 1.868 122.283 120.400 0.024 0.000 2.362 46 K HA -0.096 4.231 4.320 0.011 0.000 0.200 46 K C 1.001 177.441 176.600 -0.266 0.000 1.046 46 K CA 1.338 57.448 56.287 -0.296 0.000 0.952 46 K CB 0.064 32.459 32.500 -0.174 0.000 0.753 46 K HN 0.323 nan 8.250 nan 0.000 0.466 47 S N 0.321 115.944 115.700 -0.128 0.000 2.605 47 S HA -0.022 4.454 4.470 0.011 0.000 0.217 47 S C 0.224 174.762 174.600 -0.103 0.000 0.958 47 S CA -0.542 57.590 58.200 -0.113 0.000 0.919 47 S CB -0.237 62.922 63.200 -0.068 0.000 0.780 47 S HN 0.301 nan 8.310 nan 0.000 0.507 48 D N 3.524 123.867 120.400 -0.095 0.000 2.450 48 D HA 0.076 4.723 4.640 0.011 0.000 0.247 48 D C -1.244 174.981 176.300 -0.126 0.000 1.162 48 D CA -1.295 52.666 54.000 -0.065 0.000 0.879 48 D CB 1.520 42.314 40.800 -0.010 0.000 1.163 48 D HN 0.118 nan 8.370 nan 0.000 0.472 49 P HA -0.114 nan 4.420 nan 0.000 0.222 49 P C 0.846 177.932 177.300 -0.357 0.000 1.153 49 P CA 0.857 63.789 63.100 -0.281 0.000 0.798 49 P CB 0.172 31.672 31.700 -0.333 0.000 0.796 50 H N 0.132 119.139 119.070 -0.105 0.000 2.563 50 H HA 0.087 4.649 4.556 0.010 0.000 0.272 50 H C 1.707 176.960 175.328 -0.126 0.000 1.005 50 H CA 0.652 56.620 56.048 -0.132 0.000 1.171 50 H CB -0.287 29.350 29.762 -0.208 0.000 1.351 50 H HN 0.347 nan 8.280 nan 0.000 0.602 51 I N -1.967 118.568 120.570 -0.058 0.000 3.956 51 I HA 0.229 4.405 4.170 0.011 0.000 0.333 51 I C -0.225 175.846 176.117 -0.077 0.000 1.302 51 I CA -0.380 60.893 61.300 -0.045 0.000 1.122 51 I CB 0.266 38.231 38.000 -0.058 0.000 1.013 51 I HN -0.255 nan 8.210 nan 0.000 0.405 52 K N 2.741 123.079 120.400 -0.103 0.000 2.312 52 K HA 0.632 4.958 4.320 0.011 0.000 0.287 52 K C -0.837 175.712 176.600 -0.084 0.000 1.062 52 K CA 0.177 56.406 56.287 -0.098 0.000 0.934 52 K CB 1.176 33.609 32.500 -0.112 0.000 1.027 52 K HN 0.282 nan 8.250 nan 0.000 0.478 53 L N 2.395 123.573 121.223 -0.075 0.000 2.354 53 L HA 0.476 4.822 4.340 0.011 0.000 0.264 53 L C -0.377 176.448 176.870 -0.075 0.000 1.008 53 L CA -1.041 53.746 54.840 -0.088 0.000 0.819 53 L CB 2.183 44.179 42.059 -0.105 0.000 1.339 53 L HN 0.416 nan 8.230 nan 0.000 0.420 54 Q N 2.871 122.622 119.800 -0.082 0.000 2.331 54 Q HA 0.588 4.934 4.340 0.011 0.000 0.267 54 Q C -1.403 174.574 176.000 -0.039 0.000 1.006 54 Q CA -0.564 55.208 55.803 -0.052 0.000 0.818 54 Q CB 2.766 31.472 28.738 -0.053 0.000 1.276 54 Q HN 0.403 nan 8.270 nan 0.000 0.450 55 L N 3.048 124.267 121.223 -0.007 0.000 2.296 55 L HA 0.447 4.793 4.340 0.011 0.000 0.286 55 L C -0.605 176.304 176.870 0.065 0.000 1.023 55 L CA -0.667 54.186 54.840 0.021 0.000 0.812 55 L CB 1.407 43.487 42.059 0.035 0.000 1.223 55 L HN 0.587 nan 8.230 nan 0.000 0.421 56 Q N 2.060 121.920 119.800 0.099 0.000 2.340 56 Q HA 0.647 4.994 4.340 0.011 0.000 0.268 56 Q C -0.335 175.753 176.000 0.147 0.000 1.031 56 Q CA -0.353 55.519 55.803 0.116 0.000 0.804 56 Q CB 2.527 31.344 28.738 0.131 0.000 1.286 56 Q HN 0.734 nan 8.270 nan 0.000 0.448 57 A N 2.067 124.963 122.820 0.126 0.000 2.340 57 A HA 0.374 4.700 4.320 0.011 0.000 0.268 57 A C 0.143 177.796 177.584 0.115 0.000 1.100 57 A CA -0.300 51.815 52.037 0.130 0.000 0.803 57 A CB 0.514 19.576 19.000 0.104 0.000 1.043 57 A HN 0.759 nan 8.150 nan 0.000 0.488 58 E N 1.372 121.635 120.200 0.106 0.000 2.205 58 E HA 0.103 4.460 4.350 0.011 0.000 0.219 58 E C 0.080 176.685 176.600 0.009 0.000 0.948 58 E CA 0.457 56.876 56.400 0.031 0.000 0.993 58 E CB -0.498 29.167 29.700 -0.058 0.000 1.441 58 E HN 0.839 nan 8.360 nan 0.000 0.511 59 E N 0.856 121.053 120.200 -0.006 0.000 2.351 59 E HA 0.260 4.616 4.350 0.011 0.000 0.255 59 E C -0.222 176.411 176.600 0.054 0.000 1.188 59 E CA -0.333 56.074 56.400 0.011 0.000 0.940 59 E CB 0.593 30.292 29.700 -0.001 0.000 1.094 59 E HN -0.016 nan 8.360 nan 0.000 0.474 60 R N 0.444 120.981 120.500 0.060 0.000 2.522 60 R HA 0.239 4.585 4.340 0.011 0.000 0.284 60 R C 0.812 177.182 176.300 0.116 0.000 1.032 60 R CA 0.868 57.015 56.100 0.078 0.000 1.049 60 R CB 0.012 30.350 30.300 0.064 0.000 0.956 60 R HN 0.866 nan 8.270 nan 0.000 0.422 61 G N 1.331 110.211 108.800 0.134 0.000 2.179 61 G HA2 -0.266 3.701 3.960 0.011 0.000 0.260 61 G HA3 -0.266 3.701 3.960 0.011 0.000 0.260 61 G C 0.031 175.072 174.900 0.234 0.000 0.977 61 G CA 0.052 45.264 45.100 0.186 0.000 0.641 61 G HN 0.446 nan 8.290 nan 0.000 0.533 62 V N 1.013 121.027 119.914 0.168 0.000 2.513 62 V HA 0.787 4.913 4.120 0.011 0.000 0.299 62 V C 0.519 176.725 176.094 0.187 0.000 1.035 62 V CA -0.177 62.193 62.300 0.117 0.000 0.889 62 V CB 1.803 33.615 31.823 -0.018 0.000 0.988 62 V HN 1.174 nan 8.190 nan 0.000 0.440 63 V N 1.640 121.711 119.914 0.261 0.000 3.007 63 V HA 0.921 5.048 4.120 0.011 0.000 0.311 63 V C -0.299 175.961 176.094 0.277 0.000 1.120 63 V CA -0.668 61.797 62.300 0.276 0.000 0.980 63 V CB 2.048 34.029 31.823 0.264 0.000 1.033 63 V HN 0.878 nan 8.190 nan 0.000 0.429 64 S N 2.362 118.172 115.700 0.182 0.000 2.638 64 S HA 0.867 5.344 4.470 0.011 0.000 0.298 64 S C -0.583 174.069 174.600 0.087 0.000 1.111 64 S CA -0.784 57.434 58.200 0.030 0.000 1.027 64 S CB 1.582 64.739 63.200 -0.072 0.000 1.064 64 S HN 0.836 nan 8.310 nan 0.000 0.525 65 I N 1.125 121.728 120.570 0.055 0.000 2.439 65 I HA 0.442 4.618 4.170 0.011 0.000 0.285 65 I C -0.407 175.661 176.117 -0.081 0.000 1.021 65 I CA -0.456 60.799 61.300 -0.076 0.000 1.091 65 I CB 1.853 39.701 38.000 -0.255 0.000 1.242 65 I HN 0.630 nan 8.210 nan 0.000 0.439 66 K N 4.180 124.489 120.400 -0.151 0.000 2.221 66 K HA 0.627 4.953 4.320 0.011 0.000 0.258 66 K C 0.027 176.501 176.600 -0.210 0.000 0.944 66 K CA -0.542 55.564 56.287 -0.302 0.000 0.823 66 K CB 1.919 34.143 32.500 -0.461 0.000 1.113 66 K HN 0.748 nan 8.250 nan 0.000 0.431 67 G N 2.456 111.144 108.800 -0.186 0.000 2.358 67 G HA2 0.133 4.099 3.960 0.011 0.000 0.273 67 G HA3 0.133 4.099 3.960 0.011 0.000 0.273 67 G C 0.955 175.786 174.900 -0.114 0.000 1.215 67 G CA -0.597 44.436 45.100 -0.111 0.000 0.910 67 G HN 0.510 nan 8.290 nan 0.000 0.467 68 V N 2.557 122.410 119.914 -0.101 0.000 2.252 68 V HA -0.284 3.843 4.120 0.011 0.000 0.249 68 V C 2.917 178.966 176.094 -0.074 0.000 1.056 68 V CA 2.322 64.566 62.300 -0.093 0.000 1.022 68 V CB -0.770 31.000 31.823 -0.088 0.000 0.641 68 V HN 0.857 nan 8.190 nan 0.000 0.445 69 C N 0.076 119.333 119.300 -0.070 0.000 2.442 69 C HA -0.084 4.382 4.460 0.011 0.000 0.279 69 C C 3.083 178.092 174.990 0.032 0.000 1.237 69 C CA 0.825 59.815 59.018 -0.048 0.000 1.722 69 C CB -1.434 26.205 27.740 -0.169 0.000 2.056 69 C HN 0.646 nan 8.230 nan 0.000 0.469 70 A N 0.313 123.187 122.820 0.090 0.000 2.019 70 A HA -0.096 4.231 4.320 0.011 0.000 0.219 70 A C 1.172 178.751 177.584 -0.008 0.000 1.164 70 A CA 1.597 53.674 52.037 0.067 0.000 0.644 70 A CB -0.697 18.338 19.000 0.059 0.000 0.805 70 A HN 0.737 nan 8.150 nan 0.000 0.449 71 N N -1.176 117.487 118.700 -0.062 0.000 2.725 71 N HA -0.161 4.586 4.740 0.011 0.000 0.251 71 N C -0.430 174.996 175.510 -0.141 0.000 1.031 71 N CA 1.036 54.018 53.050 -0.114 0.000 0.720 71 N CB -1.111 37.343 38.487 -0.055 0.000 0.930 71 N HN 0.695 nan 8.380 nan 0.000 0.543 72 R N 0.168 120.558 120.500 -0.185 0.000 2.744 72 R HA 0.387 4.733 4.340 0.011 0.000 0.279 72 R C -0.964 175.191 176.300 -0.240 0.000 0.977 72 R CA -0.669 55.353 56.100 -0.130 0.000 0.906 72 R CB 1.074 31.362 30.300 -0.021 0.000 1.197 72 R HN 0.095 nan 8.270 nan 0.000 0.463 73 Y N 1.200 121.480 120.300 -0.033 0.000 2.334 73 Y HA 0.272 4.829 4.550 0.011 0.000 0.328 73 Y C 0.238 176.114 175.900 -0.040 0.000 1.130 73 Y CA -0.792 57.274 58.100 -0.057 0.000 1.163 73 Y CB 0.955 39.357 38.460 -0.096 0.000 1.207 73 Y HN 0.331 nan 8.280 nan 0.000 0.471 74 L N 3.330 124.616 121.223 0.105 0.000 2.410 74 L HA 0.528 4.874 4.340 0.011 0.000 0.273 74 L C -0.164 176.826 176.870 0.201 0.000 1.144 74 L CA 0.176 55.061 54.840 0.074 0.000 0.863 74 L CB -0.366 41.656 42.059 -0.062 0.000 1.140 74 L HN 0.715 nan 8.230 nan 0.000 0.463 75 A N 6.411 129.328 122.820 0.162 0.000 2.380 75 A HA 0.728 5.055 4.320 0.011 0.000 0.315 75 A C -0.811 176.906 177.584 0.221 0.000 1.101 75 A CA -0.724 51.423 52.037 0.184 0.000 0.771 75 A CB 1.273 20.325 19.000 0.086 0.000 1.287 75 A HN 0.779 nan 8.150 nan 0.000 0.436 76 M N 2.348 122.120 119.600 0.287 0.000 2.227 76 M HA 0.389 4.875 4.480 0.011 0.000 0.335 76 M C -0.670 175.795 176.300 0.276 0.000 1.053 76 M CA -0.679 54.793 55.300 0.286 0.000 0.973 76 M CB 1.072 33.948 32.600 0.460 0.000 1.623 76 M HN 0.611 nan 8.290 nan 0.000 0.434 77 K N 2.711 123.195 120.400 0.140 0.000 2.098 77 K HA 0.154 4.481 4.320 0.011 0.000 0.244 77 K C 0.801 177.365 176.600 -0.061 0.000 1.014 77 K CA -0.277 56.070 56.287 0.099 0.000 0.917 77 K CB 0.508 33.029 32.500 0.034 0.000 1.072 77 K HN 0.789 nan 8.250 nan 0.000 0.477 78 E N 0.462 120.626 120.200 -0.061 0.000 2.265 78 E HA -0.204 4.152 4.350 0.011 0.000 0.196 78 E C -0.121 176.483 176.600 0.007 0.000 0.996 78 E CA 1.520 57.821 56.400 -0.164 0.000 0.832 78 E CB -0.094 29.640 29.700 0.058 0.000 0.756 78 E HN 0.537 nan 8.360 nan 0.000 0.491 79 D N -0.494 119.897 120.400 -0.015 0.000 2.358 79 D HA 0.165 4.811 4.640 0.011 0.000 0.224 79 D C 1.231 177.425 176.300 -0.176 0.000 1.123 79 D CA 0.295 54.262 54.000 -0.055 0.000 0.833 79 D CB 0.461 41.245 40.800 -0.026 0.000 0.946 79 D HN 0.310 nan 8.370 nan 0.000 0.505 80 G N 1.086 109.744 108.800 -0.237 0.000 2.205 80 G HA2 -0.360 3.607 3.960 0.011 0.000 0.261 80 G HA3 -0.360 3.607 3.960 0.011 0.000 0.261 80 G C 0.432 175.241 174.900 -0.152 0.000 0.980 80 G CA 0.220 45.098 45.100 -0.370 0.000 0.632 80 G HN 0.757 nan 8.290 nan 0.000 0.533 81 R N 0.472 120.895 120.500 -0.127 0.000 2.560 81 R HA 0.660 5.006 4.340 0.011 0.000 0.270 81 R C -0.052 176.013 176.300 -0.392 0.000 1.074 81 R CA -0.733 55.189 56.100 -0.297 0.000 1.140 81 R CB 0.538 30.729 30.300 -0.182 0.000 1.073 81 R HN 0.219 nan 8.270 nan 0.000 0.527 82 L N 4.015 124.733 121.223 -0.841 0.000 2.292 82 L HA 0.411 4.758 4.340 0.011 0.000 0.284 82 L C -0.522 176.129 176.870 -0.366 0.000 1.065 82 L CA -0.961 53.588 54.840 -0.485 0.000 0.806 82 L CB 1.161 42.963 42.059 -0.429 0.000 1.175 82 L HN 0.644 nan 8.230 nan 0.000 0.431 83 L N 1.969 123.112 121.223 -0.132 0.000 2.502 83 L HA 0.983 5.329 4.340 0.011 0.000 0.253 83 L C -0.851 176.021 176.870 0.003 0.000 1.070 83 L CA -0.851 53.956 54.840 -0.056 0.000 0.871 83 L CB 1.789 43.827 42.059 -0.035 0.000 1.487 83 L HN 0.440 nan 8.230 nan 0.000 0.408 84 A N 0.456 123.289 122.820 0.023 0.000 2.291 84 A HA 0.777 5.104 4.320 0.011 0.000 0.311 84 A C -0.398 177.218 177.584 0.053 0.000 1.224 84 A CA -0.360 51.702 52.037 0.040 0.000 0.821 84 A CB 0.969 19.987 19.000 0.030 0.000 1.172 84 A HN 0.732 nan 8.150 nan 0.000 0.494 85 S N 1.386 117.138 115.700 0.085 0.000 2.499 85 S HA 0.276 4.753 4.470 0.011 0.000 0.279 85 S C 1.114 175.799 174.600 0.142 0.000 1.219 85 S CA -0.473 57.785 58.200 0.096 0.000 1.062 85 S CB 0.923 64.174 63.200 0.085 0.000 0.978 85 S HN 0.714 nan 8.310 nan 0.000 0.489 86 K N 2.009 122.473 120.400 0.106 0.000 2.217 86 K HA 0.041 4.367 4.320 0.011 0.000 0.202 86 K C 0.562 177.265 176.600 0.171 0.000 1.051 86 K CA 0.503 56.864 56.287 0.125 0.000 0.952 86 K CB 0.070 32.613 32.500 0.073 0.000 0.736 86 K HN 0.639 nan 8.250 nan 0.000 0.453 87 C N 2.007 121.371 119.300 0.107 0.000 2.307 87 C HA 0.338 4.805 4.460 0.011 0.000 0.340 87 C C 0.214 175.181 174.990 -0.038 0.000 1.275 87 C CA -1.429 57.620 59.018 0.051 0.000 1.811 87 C CB -0.235 27.518 27.740 0.022 0.000 2.372 87 C HN 0.217 nan 8.230 nan 0.000 0.531 88 V N 5.837 125.622 119.914 -0.215 0.000 2.655 88 V HA 0.570 4.696 4.120 0.011 0.000 0.300 88 V C 0.514 176.524 176.094 -0.140 0.000 1.044 88 V CA 0.333 62.396 62.300 -0.394 0.000 1.095 88 V CB 0.273 31.811 31.823 -0.476 0.000 0.952 88 V HN 1.022 nan 8.190 nan 0.000 0.485 89 T N -0.098 114.392 114.554 -0.106 0.000 2.858 89 T HA 0.418 4.774 4.350 0.011 0.000 0.285 89 T C 0.579 175.306 174.700 0.044 0.000 1.052 89 T CA 0.032 62.116 62.100 -0.026 0.000 1.009 89 T CB 1.733 70.585 68.868 -0.027 0.000 1.241 89 T HN 0.751 nan 8.240 nan 0.000 0.542 90 D N -0.414 119.999 120.400 0.022 0.000 2.384 90 D HA -0.105 4.542 4.640 0.011 0.000 0.222 90 D C 1.031 177.301 176.300 -0.049 0.000 0.976 90 D CA 0.756 54.767 54.000 0.017 0.000 0.915 90 D CB -0.312 40.436 40.800 -0.086 0.000 0.896 90 D HN 0.806 nan 8.370 nan 0.000 0.523 91 E N -0.893 119.263 120.200 -0.074 0.000 2.489 91 E HA 0.069 4.426 4.350 0.011 0.000 0.193 91 E C 0.549 177.019 176.600 -0.217 0.000 1.057 91 E CA -0.081 56.257 56.400 -0.104 0.000 0.866 91 E CB 0.142 29.863 29.700 0.034 0.000 0.916 91 E HN 0.308 nan 8.360 nan 0.000 0.500 92 C N 0.650 119.749 119.300 -0.336 0.000 2.780 92 C HA 0.296 4.762 4.460 0.011 0.000 0.287 92 C C -0.005 174.342 174.990 -1.071 0.000 1.288 92 C CA -0.551 58.140 59.018 -0.545 0.000 1.713 92 C CB -1.311 26.076 27.740 -0.588 0.000 1.955 92 C HN 0.119 nan 8.230 nan 0.000 0.613 93 F N 0.227 119.780 119.950 -0.662 0.000 2.508 93 F HA 0.678 5.213 4.527 0.012 0.000 0.325 93 F C -0.231 174.972 175.800 -0.996 0.000 1.090 93 F CA -0.874 56.773 58.000 -0.589 0.000 0.945 93 F CB 0.987 39.737 39.000 -0.416 0.000 1.156 93 F HN -0.042 nan 8.300 nan 0.000 0.463 94 F N 1.798 121.751 119.950 0.004 0.000 2.578 94 F HA 0.493 5.027 4.527 0.012 0.000 0.311 94 F C -0.811 174.995 175.800 0.009 0.000 1.094 94 F CA -1.198 56.812 58.000 0.016 0.000 0.923 94 F CB 1.377 40.492 39.000 0.191 0.000 1.230 94 F HN 0.174 nan 8.300 nan 0.000 0.450 95 F N 1.363 121.475 119.950 0.271 0.000 2.456 95 F HA 0.251 4.784 4.527 0.010 0.000 0.358 95 F C 0.499 176.410 175.800 0.185 0.000 1.095 95 F CA -0.287 57.820 58.000 0.179 0.000 1.216 95 F CB 0.726 39.782 39.000 0.093 0.000 1.125 95 F HN 0.433 nan 8.300 nan 0.000 0.549 96 E N 4.552 124.938 120.200 0.308 0.000 2.134 96 E HA 0.358 4.715 4.350 0.011 0.000 0.278 96 E C -0.853 175.782 176.600 0.057 0.000 0.959 96 E CA -0.822 55.623 56.400 0.075 0.000 0.783 96 E CB 0.986 30.786 29.700 0.167 0.000 1.095 96 E HN 0.631 nan 8.360 nan 0.000 0.399 97 R N 4.585 125.069 120.500 -0.026 0.000 2.621 97 R HA 0.295 4.642 4.340 0.011 0.000 0.292 97 R C -1.381 174.925 176.300 0.011 0.000 0.969 97 R CA -0.910 55.208 56.100 0.030 0.000 0.887 97 R CB 1.056 31.400 30.300 0.073 0.000 1.180 97 R HN 0.470 nan 8.270 nan 0.000 0.450 98 L N 3.739 124.983 121.223 0.036 0.000 2.369 98 L HA 0.256 4.603 4.340 0.011 0.000 0.279 98 L C -0.134 176.771 176.870 0.057 0.000 1.108 98 L CA 0.691 55.560 54.840 0.048 0.000 0.852 98 L CB 0.682 42.770 42.059 0.048 0.000 1.169 98 L HN 0.647 nan 8.230 nan 0.000 0.452 99 E N 2.135 122.383 120.200 0.080 0.000 2.700 99 E HA 0.397 4.754 4.350 0.011 0.000 0.253 99 E C -0.353 176.306 176.600 0.098 0.000 1.175 99 E CA -0.585 55.864 56.400 0.082 0.000 1.010 99 E CB 1.363 31.118 29.700 0.090 0.000 1.284 99 E HN 0.641 nan 8.360 nan 0.000 0.557 100 S N 0.588 116.343 115.700 0.091 0.000 2.572 100 S HA 0.039 4.515 4.470 0.011 0.000 0.279 100 S C 0.104 174.808 174.600 0.173 0.000 1.341 100 S CA 0.102 58.361 58.200 0.098 0.000 1.043 100 S CB -0.072 63.167 63.200 0.066 0.000 0.887 100 S HN 0.585 nan 8.310 nan 0.000 0.516 101 N N 1.657 120.435 118.700 0.130 0.000 2.776 101 N HA -0.182 4.565 4.740 0.011 0.000 0.249 101 N C -0.386 175.150 175.510 0.043 0.000 1.111 101 N CA 0.471 53.598 53.050 0.128 0.000 0.711 101 N CB -1.254 37.374 38.487 0.235 0.000 1.065 101 N HN 0.694 nan 8.380 nan 0.000 0.556 102 N N -3.821 114.897 118.700 0.030 0.000 2.909 102 N HA -0.227 4.519 4.740 0.011 0.000 0.242 102 N C -0.737 174.728 175.510 -0.075 0.000 0.975 102 N CA 1.251 54.279 53.050 -0.037 0.000 0.921 102 N CB -1.378 37.050 38.487 -0.099 0.000 1.112 102 N HN 0.553 nan 8.380 nan 0.000 0.581 103 Y N 1.259 121.597 120.300 0.063 0.000 2.336 103 Y HA 0.318 4.874 4.550 0.010 0.000 0.331 103 Y C 1.375 177.322 175.900 0.078 0.000 1.211 103 Y CA 0.212 58.362 58.100 0.083 0.000 1.346 103 Y CB 0.645 39.133 38.460 0.047 0.000 1.271 103 Y HN -0.048 nan 8.280 nan 0.000 0.538 104 N N 0.304 119.160 118.700 0.260 0.000 2.292 104 N HA 0.423 5.169 4.740 0.011 0.000 0.303 104 N C -1.101 174.447 175.510 0.063 0.000 1.140 104 N CA -0.522 52.587 53.050 0.098 0.000 0.788 104 N CB 2.209 40.726 38.487 0.050 0.000 1.361 104 N HN 0.647 nan 8.380 nan 0.000 0.489 105 T N -1.318 113.156 114.554 -0.133 0.000 2.924 105 T HA 0.613 4.970 4.350 0.011 0.000 0.291 105 T C -1.192 173.285 174.700 -0.372 0.000 1.045 105 T CA -0.549 61.545 62.100 -0.010 0.000 1.015 105 T CB 1.143 70.111 68.868 0.167 0.000 1.103 105 T HN 0.333 nan 8.240 nan 0.000 0.496 106 Y N -0.023 120.523 120.300 0.411 0.000 2.333 106 Y HA 0.551 5.108 4.550 0.011 0.000 0.324 106 Y C 0.279 176.415 175.900 0.392 0.000 1.033 106 Y CA -0.984 57.300 58.100 0.307 0.000 1.224 106 Y CB 1.685 40.138 38.460 -0.012 0.000 1.120 106 Y HN 0.678 nan 8.280 nan 0.000 0.457 107 R N 1.777 122.539 120.500 0.436 0.000 2.393 107 R HA 0.528 4.874 4.340 0.011 0.000 0.310 107 R C -0.021 176.516 176.300 0.395 0.000 0.968 107 R CA -0.520 55.688 56.100 0.180 0.000 0.867 107 R CB 1.227 31.457 30.300 -0.117 0.000 1.124 107 R HN 0.651 nan 8.270 nan 0.000 0.450 108 S N 2.367 118.264 115.700 0.329 0.000 2.552 108 S HA -0.025 4.452 4.470 0.011 0.000 0.289 108 S C 1.211 175.776 174.600 -0.058 0.000 1.304 108 S CA 0.007 58.248 58.200 0.069 0.000 1.063 108 S CB 0.740 64.028 63.200 0.147 0.000 0.848 108 S HN 0.787 nan 8.310 nan 0.000 0.499 109 R N 3.230 123.514 120.500 -0.360 0.000 2.148 109 R HA 0.011 4.357 4.340 0.011 0.000 0.223 109 R C 2.130 178.269 176.300 -0.268 0.000 1.088 109 R CA 1.429 57.275 56.100 -0.422 0.000 0.985 109 R CB -0.080 29.862 30.300 -0.596 0.000 0.880 109 R HN 0.747 nan 8.270 nan 0.000 0.451 110 K N -0.907 119.262 120.400 -0.386 0.000 2.141 110 K HA -0.021 4.306 4.320 0.011 0.000 0.202 110 K C -0.355 175.826 176.600 -0.699 0.000 1.045 110 K CA 0.536 56.478 56.287 -0.575 0.000 0.971 110 K CB 0.342 32.351 32.500 -0.819 0.000 0.795 110 K HN 0.034 nan 8.250 nan 0.000 0.459 111 Y N 1.578 121.692 120.300 -0.310 0.000 2.841 111 Y HA 0.126 4.683 4.550 0.011 0.000 0.329 111 Y C 0.744 176.380 175.900 -0.439 0.000 1.062 111 Y CA -0.586 57.145 58.100 -0.616 0.000 1.281 111 Y CB 0.818 38.669 38.460 -1.015 0.000 1.147 111 Y HN 0.092 nan 8.280 nan 0.000 0.521 112 T N -3.723 110.710 114.554 -0.201 0.000 3.163 112 T HA -0.104 4.253 4.350 0.011 0.000 0.260 112 T C 1.315 175.976 174.700 -0.066 0.000 1.156 112 T CA 0.963 63.022 62.100 -0.068 0.000 1.072 112 T CB -0.157 68.697 68.868 -0.024 0.000 0.937 112 T HN 0.498 nan 8.240 nan 0.000 0.528 113 S N -1.702 113.954 115.700 -0.074 0.000 2.559 113 S HA 0.288 4.765 4.470 0.011 0.000 0.226 113 S C -0.356 174.426 174.600 0.303 0.000 1.000 113 S CA -1.050 57.212 58.200 0.103 0.000 0.948 113 S CB -0.215 63.106 63.200 0.202 0.000 0.870 113 S HN 0.463 nan 8.310 nan 0.000 0.497 114 W N 1.698 123.013 121.300 0.025 0.000 2.469 114 W HA 0.642 5.310 4.660 0.013 0.000 0.320 114 W C -0.675 175.864 176.519 0.033 0.000 1.086 114 W CA -2.119 55.286 57.345 0.099 0.000 1.211 114 W CB -0.006 29.542 29.460 0.147 0.000 1.298 114 W HN 0.058 nan 8.180 nan 0.000 0.525 115 Y N 0.438 120.986 120.300 0.414 0.000 2.487 115 Y HA 0.446 5.002 4.550 0.010 0.000 0.337 115 Y C 0.453 176.543 175.900 0.317 0.000 1.076 115 Y CA -1.235 57.077 58.100 0.353 0.000 1.115 115 Y CB 0.905 39.527 38.460 0.271 0.000 1.235 115 Y HN -0.061 nan 8.280 nan 0.000 0.468 116 V N 2.558 122.748 119.914 0.460 0.000 2.655 116 V HA 0.530 4.657 4.120 0.011 0.000 0.300 116 V C 0.109 176.474 176.094 0.451 0.000 1.044 116 V CA 0.201 62.680 62.300 0.297 0.000 1.095 116 V CB 0.176 32.014 31.823 0.024 0.000 0.952 116 V HN 0.847 nan 8.190 nan 0.000 0.485 117 A N 5.609 128.651 122.820 0.371 0.000 2.605 117 A HA 0.829 5.155 4.320 0.011 0.000 0.294 117 A C -1.481 176.249 177.584 0.244 0.000 1.062 117 A CA -0.612 51.617 52.037 0.319 0.000 0.682 117 A CB 1.324 20.432 19.000 0.180 0.000 1.278 117 A HN 0.650 nan 8.150 nan 0.000 0.410 118 L N 1.256 122.552 121.223 0.121 0.000 2.362 118 L HA 0.507 4.853 4.340 0.011 0.000 0.271 118 L C 0.052 176.875 176.870 -0.078 0.000 1.002 118 L CA -0.816 54.043 54.840 0.031 0.000 0.818 118 L CB 2.260 44.335 42.059 0.027 0.000 1.298 118 L HN 0.780 nan 8.230 nan 0.000 0.420 119 K N 1.017 121.342 120.400 -0.125 0.000 2.138 119 K HA 0.264 4.590 4.320 0.011 0.000 0.251 119 K C 0.773 177.264 176.600 -0.182 0.000 1.015 119 K CA -0.461 55.739 56.287 -0.146 0.000 0.917 119 K CB 0.897 33.298 32.500 -0.164 0.000 1.021 119 K HN 0.442 nan 8.250 nan 0.000 0.485 120 R N 0.198 120.626 120.500 -0.120 0.000 2.249 120 R HA -0.124 4.222 4.340 0.011 0.000 0.230 120 R C 1.823 178.080 176.300 -0.071 0.000 1.121 120 R CA 1.776 57.846 56.100 -0.051 0.000 0.997 120 R CB -0.383 29.905 30.300 -0.019 0.000 0.867 120 R HN 0.757 nan 8.270 nan 0.000 0.465 121 T N -3.883 110.545 114.554 -0.211 0.000 3.088 121 T HA 0.144 4.501 4.350 0.011 0.000 0.259 121 T C 1.500 175.767 174.700 -0.723 0.000 1.122 121 T CA 0.609 62.551 62.100 -0.263 0.000 1.095 121 T CB 0.549 69.303 68.868 -0.189 0.000 0.930 121 T HN 0.379 nan 8.240 nan 0.000 0.508 122 G N 0.767 108.902 108.800 -1.108 0.000 2.175 122 G HA2 -0.239 3.728 3.960 0.011 0.000 0.244 122 G HA3 -0.239 3.728 3.960 0.011 0.000 0.244 122 G C -0.103 174.470 174.900 -0.544 0.000 0.982 122 G CA 0.005 44.252 45.100 -1.423 0.000 0.641 122 G HN 0.669 nan 8.290 nan 0.000 0.527 123 Q N -0.164 119.402 119.800 -0.391 0.000 2.312 123 Q HA 0.549 4.896 4.340 0.011 0.000 0.236 123 Q C 0.647 176.490 176.000 -0.262 0.000 0.965 123 Q CA -0.615 55.001 55.803 -0.312 0.000 0.894 123 Q CB 0.469 28.991 28.738 -0.359 0.000 1.225 123 Q HN 0.680 nan 8.270 nan 0.000 0.478 124 Y N -0.817 119.448 120.300 -0.058 0.000 2.426 124 Y HA 0.256 4.815 4.550 0.014 0.000 0.344 124 Y C -0.177 175.700 175.900 -0.039 0.000 1.256 124 Y CA -0.824 57.262 58.100 -0.024 0.000 1.451 124 Y CB 0.404 38.870 38.460 0.009 0.000 1.342 124 Y HN 0.381 nan 8.280 nan 0.000 0.600 125 K N 3.044 123.551 120.400 0.179 0.000 2.206 125 K HA 0.416 4.743 4.320 0.011 0.000 0.264 125 K C -0.953 175.771 176.600 0.206 0.000 0.967 125 K CA -0.696 55.648 56.287 0.095 0.000 0.844 125 K CB 0.740 33.262 32.500 0.037 0.000 1.099 125 K HN 0.889 nan 8.250 nan 0.000 0.441 126 L N 3.798 125.100 121.223 0.131 0.000 2.578 126 L HA -0.068 4.278 4.340 0.011 0.000 0.279 126 L C 1.760 178.576 176.870 -0.090 0.000 1.227 126 L CA 0.282 55.136 54.840 0.023 0.000 0.900 126 L CB 0.377 42.383 42.059 -0.089 0.000 1.144 126 L HN 1.066 nan 8.230 nan 0.000 0.496 127 G N 1.498 110.217 108.800 -0.134 0.000 2.450 127 G HA2 -0.284 3.683 3.960 0.011 0.000 0.220 127 G HA3 -0.284 3.683 3.960 0.011 0.000 0.220 127 G C 1.538 176.126 174.900 -0.521 0.000 1.130 127 G CA 0.901 45.946 45.100 -0.092 0.000 0.760 127 G HN 0.770 nan 8.290 nan 0.000 0.557 128 S N 0.102 115.132 115.700 -1.118 0.000 2.469 128 S HA -0.015 4.461 4.470 0.011 0.000 0.238 128 S C 1.624 175.953 174.600 -0.451 0.000 0.998 128 S CA 1.221 58.675 58.200 -1.242 0.000 0.957 128 S CB -0.031 62.574 63.200 -0.991 0.000 0.764 128 S HN 0.484 nan 8.310 nan 0.000 0.514 129 K N 1.840 122.091 120.400 -0.249 0.000 2.478 129 K HA 0.158 4.484 4.320 0.011 0.000 0.205 129 K C 0.251 176.837 176.600 -0.024 0.000 1.033 129 K CA 0.076 56.301 56.287 -0.103 0.000 1.091 129 K CB 0.853 33.298 32.500 -0.091 0.000 0.844 129 K HN 0.561 nan 8.250 nan 0.000 0.507 130 T N -2.034 112.538 114.554 0.029 0.000 2.897 130 T HA 0.730 5.087 4.350 0.011 0.000 0.278 130 T C 0.527 175.319 174.700 0.154 0.000 0.981 130 T CA -0.717 61.449 62.100 0.111 0.000 0.973 130 T CB 2.013 71.031 68.868 0.249 0.000 1.092 130 T HN 0.131 nan 8.240 nan 0.000 0.543 131 G N -0.228 108.625 108.800 0.089 0.000 2.623 131 G HA2 0.565 4.531 3.960 0.011 0.000 0.290 131 G HA3 0.565 4.531 3.960 0.011 0.000 0.290 131 G C -2.557 172.259 174.900 -0.139 0.000 1.437 131 G CA -1.122 44.029 45.100 0.085 0.000 0.798 131 G HN 0.457 nan 8.290 nan 0.000 0.488 132 P HA 0.051 nan 4.420 nan 0.000 0.223 132 P C 1.291 178.473 177.300 -0.196 0.000 1.151 132 P CA 1.329 64.280 63.100 -0.248 0.000 0.787 132 P CB 0.370 32.065 31.700 -0.009 0.000 0.788 133 G N -0.649 108.078 108.800 -0.122 0.000 3.337 133 G HA2 0.056 4.022 3.960 0.011 0.000 0.246 133 G HA3 0.056 4.022 3.960 0.011 0.000 0.246 133 G C 0.440 175.269 174.900 -0.120 0.000 1.131 133 G CA -0.165 44.872 45.100 -0.105 0.000 0.773 133 G HN 0.277 nan 8.290 nan 0.000 0.544 134 Q N -0.061 119.652 119.800 -0.145 0.000 2.299 134 Q HA 0.267 4.614 4.340 0.011 0.000 0.246 134 Q C 0.944 176.844 176.000 -0.166 0.000 0.935 134 Q CA -0.353 55.371 55.803 -0.132 0.000 0.887 134 Q CB 1.908 30.577 28.738 -0.114 0.000 1.223 134 Q HN 0.164 nan 8.270 nan 0.000 0.439 135 K N 1.431 121.735 120.400 -0.161 0.000 2.217 135 K HA -0.106 4.220 4.320 0.011 0.000 0.202 135 K C 1.677 178.137 176.600 -0.233 0.000 1.051 135 K CA 1.085 57.249 56.287 -0.205 0.000 0.952 135 K CB -0.040 32.354 32.500 -0.176 0.000 0.736 135 K HN 0.730 nan 8.250 nan 0.000 0.453 136 A N 1.498 124.208 122.820 -0.183 0.000 2.076 136 A HA -0.126 4.201 4.320 0.011 0.000 0.220 136 A C 1.925 179.380 177.584 -0.216 0.000 1.160 136 A CA 1.511 53.440 52.037 -0.180 0.000 0.653 136 A CB -0.729 18.212 19.000 -0.098 0.000 0.801 136 A HN 0.591 nan 8.150 nan 0.000 0.455 137 I N -3.621 116.835 120.570 -0.189 0.000 3.793 137 I HA 0.312 4.489 4.170 0.011 0.000 0.315 137 I C -0.135 175.900 176.117 -0.137 0.000 1.275 137 I CA -0.134 61.115 61.300 -0.085 0.000 1.214 137 I CB 0.008 37.914 38.000 -0.157 0.000 1.018 137 I HN -0.018 nan 8.210 nan 0.000 0.439 138 L N 2.296 123.328 121.223 -0.317 0.000 2.260 138 L HA 0.435 4.781 4.340 0.011 0.000 0.289 138 L C -1.074 175.637 176.870 -0.265 0.000 1.057 138 L CA -0.269 54.455 54.840 -0.193 0.000 0.811 138 L CB 0.655 42.529 42.059 -0.309 0.000 1.184 138 L HN 0.025 nan 8.230 nan 0.000 0.429 139 F N 3.558 123.684 119.950 0.293 0.000 2.495 139 F HA 0.422 4.955 4.527 0.009 0.000 0.327 139 F C -0.082 175.937 175.800 0.365 0.000 1.103 139 F CA -0.800 57.400 58.000 0.333 0.000 0.949 139 F CB 1.801 40.998 39.000 0.328 0.000 1.142 139 F HN 0.211 nan 8.300 nan 0.000 0.457 140 L N 6.210 127.715 121.223 0.470 0.000 2.257 140 L HA 0.575 4.921 4.340 0.011 0.000 0.290 140 L C -2.601 174.424 176.870 0.259 0.000 1.044 140 L CA -2.172 52.770 54.840 0.171 0.000 0.810 140 L CB 0.649 42.737 42.059 0.049 0.000 1.193 140 L HN 0.245 nan 8.230 nan 0.000 0.425 141 P HA 0.323 nan 4.420 nan 0.000 0.276 141 P C -0.948 176.427 177.300 0.125 0.000 1.230 141 P CA 0.010 63.216 63.100 0.177 0.000 0.776 141 P CB 0.801 32.593 31.700 0.154 0.000 0.888 142 M N 1.012 120.691 119.600 0.131 0.000 2.572 142 M HA 0.319 4.805 4.480 0.011 0.000 0.299 142 M C 0.301 176.633 176.300 0.053 0.000 1.205 142 M CA -0.793 54.562 55.300 0.091 0.000 0.876 142 M CB 2.420 35.103 32.600 0.139 0.000 1.728 142 M HN 0.171 nan 8.290 nan 0.000 0.458 143 S N 0.433 116.148 115.700 0.023 0.000 2.579 143 S HA 0.510 4.986 4.470 0.011 0.000 0.275 143 S C 0.311 174.901 174.600 -0.017 0.000 1.345 143 S CA 0.454 58.655 58.200 0.003 0.000 1.031 143 S CB 0.960 64.157 63.200 -0.005 0.000 0.892 143 S HN 0.703 nan 8.310 nan 0.000 0.529 144 A N 3.783 126.584 122.820 -0.032 0.000 2.213 144 A HA 0.796 5.122 4.320 0.011 0.000 0.220 144 A C 0.706 178.259 177.584 -0.052 0.000 2.232 144 A CA 0.912 52.912 52.037 -0.062 0.000 1.017 144 A CB -0.800 18.159 19.000 -0.068 0.000 1.372 144 A HN 1.418 nan 8.150 nan 0.000 0.614 145 K N 0.000 120.374 120.400 -0.043 0.000 2.780 145 K HA 0.000 4.326 4.320 0.011 0.000 0.191 145 K CA 0.000 nan 56.287 nan 0.000 0.838 145 K CB 0.000 nan 32.500 nan 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543