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 1ijk_1_B DATA FIRST_RESID 1 DATA SEQUENCE DcPSGWSSYE GNcYKFFQQK MNWADAERFc SEQAKGGHLV SIKIYSKEKD DATA SEQUENCE FVGDLVTKNI QSSDLYAWIG LRVENKEKQC SSEWSDGSSV SYENVVERTV DATA SEQUENCE KKcFALEKDL GFVLWINLYc AQKNPFVcKS PPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 c N 3.761 122.378 118.600 0.029 0.000 2.705 2 c HA 0.461 5.032 4.570 0.001 0.000 0.382 2 c C -1.090 172.997 174.090 -0.004 0.000 1.322 2 c CA -0.823 55.508 56.329 0.004 0.000 2.290 2 c CB 0.471 43.046 42.510 0.109 0.000 2.650 2 c HN 0.342 nan 8.230 nan 0.000 0.695 3 P HA 0.025 nan 4.420 nan 0.000 0.300 3 P C -0.475 176.888 177.300 0.105 0.000 1.294 3 P CA -0.025 63.030 63.100 -0.076 0.000 0.757 3 P CB 0.125 31.655 31.700 -0.283 0.000 1.377 4 S N -1.419 114.367 115.700 0.144 0.000 2.474 4 S HA 0.431 4.902 4.470 0.001 0.000 0.276 4 S C 1.162 175.945 174.600 0.306 0.000 1.227 4 S CA 0.563 58.875 58.200 0.187 0.000 1.050 4 S CB -1.328 61.947 63.200 0.125 0.000 0.939 4 S HN 0.861 nan 8.310 nan 0.000 0.490 5 G N 4.330 113.256 108.800 0.210 0.000 2.217 5 G HA2 -0.238 3.723 3.960 0.001 0.000 0.246 5 G HA3 -0.238 3.723 3.960 0.001 0.000 0.246 5 G C -0.184 174.760 174.900 0.073 0.000 0.990 5 G CA 0.020 45.182 45.100 0.103 0.000 0.627 5 G HN 0.624 nan 8.290 nan 0.000 0.522 6 W N 1.800 123.112 121.300 0.021 0.000 2.376 6 W HA 0.747 5.407 4.660 0.001 0.000 0.322 6 W C 0.593 177.188 176.519 0.127 0.000 1.160 6 W CA -0.202 57.182 57.345 0.065 0.000 1.218 6 W CB 1.305 30.811 29.460 0.076 0.000 1.205 6 W HN 0.130 nan 8.180 nan 0.000 0.559 7 S N 1.032 116.988 115.700 0.426 0.000 2.690 7 S HA 0.690 5.160 4.470 0.001 0.000 0.291 7 S C -0.309 174.652 174.600 0.600 0.000 1.138 7 S CA -0.911 57.573 58.200 0.475 0.000 1.013 7 S CB 1.362 64.869 63.200 0.511 0.000 1.053 7 S HN 0.370 nan 8.310 nan 0.000 0.539 8 S N 0.839 116.831 115.700 0.486 0.000 2.536 8 S HA 0.787 5.257 4.470 0.001 0.000 0.298 8 S C -1.389 173.313 174.600 0.169 0.000 1.083 8 S CA -0.677 57.735 58.200 0.354 0.000 0.995 8 S CB 1.270 64.585 63.200 0.191 0.000 1.058 8 S HN 0.741 nan 8.310 nan 0.000 0.488 9 Y N 0.334 120.639 120.300 0.010 0.000 2.521 9 Y HA 0.409 4.959 4.550 0.001 0.000 0.332 9 Y C -0.170 175.721 175.900 -0.015 0.000 1.121 9 Y CA -0.481 57.451 58.100 -0.279 0.000 1.037 9 Y CB 1.486 39.325 38.460 -1.036 0.000 1.330 9 Y HN 0.892 nan 8.280 nan 0.000 0.452 10 E N 3.356 123.295 120.200 -0.434 0.000 2.312 10 E HA -0.216 4.135 4.350 0.001 0.000 0.232 10 E C 1.014 177.615 176.600 0.002 0.000 1.355 10 E CA 2.314 58.592 56.400 -0.203 0.000 0.713 10 E CB -1.213 28.430 29.700 -0.095 0.000 1.178 10 E HN 1.216 nan 8.360 nan 0.000 0.378 11 G N -2.143 106.666 108.800 0.015 0.000 2.201 11 G HA2 -0.242 3.719 3.960 0.001 0.000 0.212 11 G HA3 -0.242 3.719 3.960 0.001 0.000 0.212 11 G C 0.182 175.109 174.900 0.046 0.000 0.994 11 G CA -0.052 45.066 45.100 0.030 0.000 0.644 11 G HN 0.287 nan 8.290 nan 0.000 0.508 12 N N -0.916 117.840 118.700 0.093 0.000 2.701 12 N HA 0.673 5.413 4.740 0.001 0.000 0.290 12 N C -0.789 174.712 175.510 -0.015 0.000 1.338 12 N CA 0.121 53.163 53.050 -0.013 0.000 0.799 12 N CB 1.668 40.080 38.487 -0.125 0.000 1.491 12 N HN 0.171 nan 8.380 nan 0.000 0.540 13 c N 1.162 119.693 118.600 -0.114 0.000 2.379 13 c HA 0.599 5.169 4.570 0.001 0.000 0.323 13 c C -0.748 173.441 174.090 0.164 0.000 1.262 13 c CA -0.724 55.695 56.329 0.151 0.000 1.581 13 c CB -1.010 41.570 42.510 0.117 0.000 2.221 13 c HN 0.554 nan 8.230 nan 0.000 0.497 14 Y N 1.186 121.853 120.300 0.611 0.000 2.524 14 Y HA 0.702 5.253 4.550 0.001 0.000 0.344 14 Y C 0.122 176.007 175.900 -0.025 0.000 1.012 14 Y CA -0.770 57.550 58.100 0.366 0.000 1.068 14 Y CB 1.529 40.223 38.460 0.390 0.000 1.249 14 Y HN 0.539 nan 8.280 nan 0.000 0.468 15 K N 2.017 122.248 120.400 -0.282 0.000 2.571 15 K HA 0.400 4.721 4.320 0.001 0.000 0.252 15 K C -2.221 173.994 176.600 -0.643 0.000 0.956 15 K CA -0.503 55.301 56.287 -0.806 0.000 0.822 15 K CB 0.974 32.279 32.500 -1.991 0.000 1.286 15 K HN 0.497 nan 8.250 nan 0.000 0.439 16 F N 5.342 124.875 119.950 -0.695 0.000 2.404 16 F HA 0.615 5.143 4.527 0.001 0.000 0.345 16 F C -1.384 173.899 175.800 -0.862 0.000 1.110 16 F CA -0.438 57.205 58.000 -0.594 0.000 1.130 16 F CB 0.480 39.211 39.000 -0.448 0.000 1.129 16 F HN 0.424 nan 8.300 nan 0.000 0.500 17 F N 4.757 123.625 119.950 -1.804 0.000 2.495 17 F HA 0.331 4.858 4.527 0.001 0.000 0.327 17 F C 1.006 175.777 175.800 -1.716 0.000 1.103 17 F CA -0.560 56.546 58.000 -1.490 0.000 0.949 17 F CB 1.816 39.871 39.000 -1.575 0.000 1.142 17 F HN 0.435 nan 8.300 nan 0.000 0.457 18 Q N 0.798 120.179 119.800 -0.699 0.000 2.331 18 Q HA 0.013 4.354 4.340 0.001 0.000 0.203 18 Q C 0.061 175.926 176.000 -0.225 0.000 0.944 18 Q CA 0.460 56.073 55.803 -0.316 0.000 0.892 18 Q CB 0.063 28.785 28.738 -0.026 0.000 0.983 18 Q HN 0.717 nan 8.270 nan 0.000 0.482 19 Q N 1.362 121.018 119.800 -0.240 0.000 2.308 19 Q HA -0.046 4.294 4.340 0.001 0.000 0.313 19 Q C -0.605 175.378 176.000 -0.028 0.000 1.075 19 Q CA 0.911 56.647 55.803 -0.113 0.000 0.995 19 Q CB 0.224 28.886 28.738 -0.127 0.000 1.107 19 Q HN -0.101 nan 8.270 nan 0.000 0.380 20 K N 3.408 123.820 120.400 0.020 0.000 2.248 20 K HA 0.444 4.765 4.320 0.001 0.000 0.281 20 K C -0.411 176.245 176.600 0.092 0.000 1.054 20 K CA 0.143 56.472 56.287 0.070 0.000 0.903 20 K CB 0.764 33.289 32.500 0.042 0.000 1.077 20 K HN 0.481 nan 8.250 nan 0.000 0.474 21 M N 1.804 121.496 119.600 0.154 0.000 2.631 21 M HA 0.219 4.700 4.480 0.001 0.000 0.288 21 M C -0.549 175.902 176.300 0.253 0.000 1.260 21 M CA -1.258 54.104 55.300 0.104 0.000 0.842 21 M CB 2.069 34.639 32.600 -0.049 0.000 1.743 21 M HN 0.578 nan 8.290 nan 0.000 0.461 22 N N -0.488 118.308 118.700 0.161 0.000 2.354 22 N HA 0.049 4.789 4.740 0.001 0.000 0.246 22 N C 0.221 175.732 175.510 0.003 0.000 1.285 22 N CA -0.419 52.776 53.050 0.241 0.000 0.925 22 N CB 0.464 38.986 38.487 0.058 0.000 1.174 22 N HN 0.831 nan 8.380 nan 0.000 0.478 23 W N 0.849 121.761 121.300 -0.646 0.000 2.318 23 W HA -0.219 4.441 4.660 0.001 0.000 0.313 23 W C 2.150 178.282 176.519 -0.645 0.000 1.221 23 W CA 2.912 59.482 57.345 -1.292 0.000 1.266 23 W CB -0.594 27.941 29.460 -1.542 0.000 1.150 23 W HN 0.717 nan 8.180 nan 0.000 0.496 24 A N -0.306 122.418 122.820 -0.159 0.000 1.930 24 A HA -0.184 4.137 4.320 0.001 0.000 0.217 24 A C 1.633 179.044 177.584 -0.288 0.000 1.175 24 A CA 2.017 53.943 52.037 -0.186 0.000 0.627 24 A CB -0.877 18.124 19.000 0.002 0.000 0.815 24 A HN 0.302 nan 8.150 nan 0.000 0.443 25 D N 0.010 120.265 120.400 -0.243 0.000 2.183 25 D HA 0.060 4.700 4.640 0.001 0.000 0.203 25 D C 2.165 178.242 176.300 -0.371 0.000 0.969 25 D CA 1.258 55.127 54.000 -0.218 0.000 0.842 25 D CB -0.339 40.383 40.800 -0.131 0.000 0.957 25 D HN 0.410 nan 8.370 nan 0.000 0.484 26 A N 0.956 123.413 122.820 -0.605 0.000 1.898 26 A HA -0.194 4.127 4.320 0.001 0.000 0.216 26 A C 2.131 179.231 177.584 -0.806 0.000 1.181 26 A CA 1.795 53.174 52.037 -1.096 0.000 0.620 26 A CB -0.471 17.811 19.000 -1.197 0.000 0.819 26 A HN 0.147 nan 8.150 nan 0.000 0.442 27 E N 0.321 120.071 120.200 -0.750 0.000 2.077 27 E HA -0.207 4.143 4.350 0.001 0.000 0.193 27 E C 2.135 178.549 176.600 -0.310 0.000 0.989 27 E CA 1.768 57.817 56.400 -0.584 0.000 0.800 27 E CB -0.349 28.857 29.700 -0.823 0.000 0.746 27 E HN 0.551 nan 8.360 nan 0.000 0.452 28 R N -1.101 119.239 120.500 -0.268 0.000 2.073 28 R HA -0.137 4.203 4.340 0.001 0.000 0.234 28 R C 2.371 178.599 176.300 -0.119 0.000 1.134 28 R CA 1.519 57.523 56.100 -0.161 0.000 0.952 28 R CB -0.648 29.575 30.300 -0.129 0.000 0.850 28 R HN 0.330 nan 8.270 nan 0.000 0.433 29 F N 0.933 120.708 119.950 -0.292 0.000 2.091 29 F HA -0.323 4.205 4.527 0.001 0.000 0.299 29 F C 2.173 177.850 175.800 -0.204 0.000 1.103 29 F CA 1.643 59.490 58.000 -0.255 0.000 1.228 29 F CB -0.589 38.219 39.000 -0.320 0.000 0.984 29 F HN 0.090 nan 8.300 nan 0.000 0.477 30 c N 0.153 118.835 118.600 0.138 0.000 2.435 30 c HA -0.128 4.442 4.570 0.001 0.000 0.279 30 c C 3.188 177.259 174.090 -0.030 0.000 1.321 30 c CA 1.367 57.784 56.329 0.147 0.000 1.752 30 c CB -1.657 40.943 42.510 0.150 0.000 1.959 30 c HN 0.720 nan 8.230 nan 0.000 0.500 31 S N 0.722 116.337 115.700 -0.142 0.000 2.453 31 S HA -0.088 4.382 4.470 0.001 0.000 0.231 31 S C 1.384 175.873 174.600 -0.186 0.000 1.005 31 S CA 1.175 59.241 58.200 -0.223 0.000 0.949 31 S CB -0.509 62.549 63.200 -0.237 0.000 0.774 31 S HN 0.741 nan 8.310 nan 0.000 0.510 32 E N 0.331 120.411 120.200 -0.201 0.000 2.447 32 E HA 0.075 4.426 4.350 0.001 0.000 0.195 32 E C 1.770 178.242 176.600 -0.214 0.000 1.028 32 E CA 0.161 56.433 56.400 -0.213 0.000 0.876 32 E CB 0.056 29.604 29.700 -0.253 0.000 0.885 32 E HN 0.488 nan 8.360 nan 0.000 0.500 33 Q N -0.173 119.513 119.800 -0.191 0.000 2.378 33 Q HA 0.109 4.450 4.340 0.001 0.000 0.205 33 Q C 0.414 176.369 176.000 -0.076 0.000 0.954 33 Q CA 0.505 56.269 55.803 -0.065 0.000 0.901 33 Q CB 0.808 29.681 28.738 0.224 0.000 0.981 33 Q HN 0.149 nan 8.270 nan 0.000 0.483 34 A N -0.952 121.798 122.820 -0.116 0.000 2.549 34 A HA 0.551 4.871 4.320 0.001 0.000 0.291 34 A C -1.210 176.286 177.584 -0.147 0.000 1.034 34 A CA -0.376 51.563 52.037 -0.163 0.000 0.655 34 A CB 0.240 19.088 19.000 -0.252 0.000 1.299 34 A HN -0.030 nan 8.150 nan 0.000 0.427 35 K N 0.171 120.489 120.400 -0.138 0.000 2.378 35 K HA 0.551 4.872 4.320 0.001 0.000 0.288 35 K C 1.353 177.884 176.600 -0.115 0.000 1.057 35 K CA 0.496 56.713 56.287 -0.117 0.000 0.971 35 K CB -0.304 32.140 32.500 -0.093 0.000 0.975 35 K HN 2.757 nan 8.250 nan 0.000 0.475 36 G N 1.315 110.035 108.800 -0.134 0.000 2.137 36 G HA2 -0.045 3.915 3.960 0.001 0.000 0.237 36 G HA3 -0.045 3.915 3.960 0.001 0.000 0.237 36 G C 0.561 175.365 174.900 -0.160 0.000 1.002 36 G CA 0.239 45.270 45.100 -0.115 0.000 0.702 36 G HN 1.630 nan 8.290 nan 0.000 0.515 37 G N -0.593 108.057 108.800 -0.249 0.000 2.356 37 G HA2 0.632 4.593 3.960 0.001 0.000 0.298 37 G HA3 0.632 4.593 3.960 0.001 0.000 0.298 37 G C -0.481 174.190 174.900 -0.382 0.000 1.145 37 G CA -0.308 44.695 45.100 -0.162 0.000 0.850 37 G HN 0.422 nan 8.290 nan 0.000 0.487 38 H N 0.412 119.519 119.070 0.061 0.000 2.990 38 H HA 0.251 4.807 4.556 0.001 0.000 0.336 38 H C -0.356 174.997 175.328 0.040 0.000 1.306 38 H CA -0.671 55.381 56.048 0.006 0.000 1.118 38 H CB 1.542 31.298 29.762 -0.010 0.000 1.856 38 H HN 0.308 nan 8.280 nan 0.000 0.538 39 L N 1.548 122.833 121.223 0.104 0.000 2.525 39 L HA -0.044 4.297 4.340 0.001 0.000 0.278 39 L C 1.000 177.960 176.870 0.150 0.000 1.218 39 L CA 0.086 54.967 54.840 0.068 0.000 0.878 39 L CB 0.436 42.414 42.059 -0.135 0.000 1.127 39 L HN 0.268 nan 8.230 nan 0.000 0.492 40 V N 4.399 124.440 119.914 0.212 0.000 2.843 40 V HA -0.050 4.071 4.120 0.001 0.000 0.305 40 V C 0.510 176.697 176.094 0.155 0.000 1.120 40 V CA 0.299 62.744 62.300 0.241 0.000 1.254 40 V CB 1.174 33.184 31.823 0.313 0.000 0.901 40 V HN 0.924 nan 8.190 nan 0.000 0.503 41 S N 7.123 122.923 115.700 0.167 0.000 2.503 41 S HA 0.803 5.274 4.470 0.001 0.000 0.301 41 S C -0.851 173.834 174.600 0.141 0.000 1.087 41 S CA -0.852 57.400 58.200 0.086 0.000 1.042 41 S CB 1.693 64.938 63.200 0.075 0.000 1.043 41 S HN 0.636 nan 8.310 nan 0.000 0.489 42 I N 1.503 122.128 120.570 0.093 0.000 2.533 42 I HA 0.360 4.530 4.170 0.001 0.000 0.290 42 I C -0.376 175.880 176.117 0.231 0.000 1.056 42 I CA -0.818 60.594 61.300 0.187 0.000 1.057 42 I CB 2.350 40.501 38.000 0.253 0.000 1.240 42 I HN 0.571 nan 8.210 nan 0.000 0.423 43 K N 5.650 126.167 120.400 0.195 0.000 2.278 43 K HA 0.205 4.526 4.320 0.001 0.000 0.289 43 K C 1.115 177.788 176.600 0.122 0.000 1.080 43 K CA -0.065 56.314 56.287 0.153 0.000 0.934 43 K CB 1.005 33.588 32.500 0.137 0.000 1.093 43 K HN 0.582 nan 8.250 nan 0.000 0.459 44 I N 2.700 123.306 120.570 0.059 0.000 2.130 44 I HA -0.354 3.817 4.170 0.001 0.000 0.241 44 I C 0.183 176.107 176.117 -0.321 0.000 1.023 44 I CA 1.801 62.931 61.300 -0.282 0.000 1.293 44 I CB 0.125 37.676 38.000 -0.748 0.000 1.001 44 I HN 0.517 nan 8.210 nan 0.000 0.407 45 Y N 1.965 122.271 120.300 0.009 0.000 2.821 45 Y HA 0.415 4.965 4.550 0.001 0.000 0.331 45 Y C 0.418 176.344 175.900 0.043 0.000 1.251 45 Y CA -0.418 57.684 58.100 0.004 0.000 1.494 45 Y CB -0.229 38.226 38.460 -0.008 0.000 1.493 45 Y HN 0.184 nan 8.280 nan 0.000 0.496 46 S N -1.313 114.490 115.700 0.171 0.000 2.688 46 S HA 0.710 5.180 4.470 0.001 0.000 0.275 46 S C 0.665 175.351 174.600 0.143 0.000 1.175 46 S CA -0.452 57.842 58.200 0.156 0.000 0.818 46 S CB 1.347 64.642 63.200 0.159 0.000 1.157 46 S HN 0.235 nan 8.310 nan 0.000 0.482 47 K N -0.030 120.474 120.400 0.172 0.000 2.365 47 K HA 0.290 4.610 4.320 0.001 0.000 0.197 47 K C 1.660 178.313 176.600 0.088 0.000 1.042 47 K CA 1.229 57.625 56.287 0.183 0.000 0.987 47 K CB -1.033 31.631 32.500 0.273 0.000 0.779 47 K HN 0.801 nan 8.250 nan 0.000 0.484 48 E N 0.707 120.933 120.200 0.044 0.000 2.204 48 E HA -0.223 4.127 4.350 0.001 0.000 0.195 48 E C 2.061 178.591 176.600 -0.117 0.000 0.990 48 E CA 1.228 57.476 56.400 -0.253 0.000 0.821 48 E CB -0.007 29.688 29.700 -0.009 0.000 0.750 48 E HN 0.586 nan 8.360 nan 0.000 0.477 49 K N 0.452 120.868 120.400 0.027 0.000 2.009 49 K HA -0.201 4.120 4.320 0.001 0.000 0.210 49 K C 1.496 178.120 176.600 0.040 0.000 1.049 49 K CA 1.965 58.300 56.287 0.079 0.000 0.929 49 K CB -0.035 32.525 32.500 0.100 0.000 0.714 49 K HN 0.188 nan 8.250 nan 0.000 0.440 50 D N -0.286 120.131 120.400 0.029 0.000 2.234 50 D HA -0.122 4.519 4.640 0.001 0.000 0.205 50 D C 1.739 178.025 176.300 -0.024 0.000 0.962 50 D CA 0.591 54.604 54.000 0.022 0.000 0.855 50 D CB -0.123 40.709 40.800 0.054 0.000 0.951 50 D HN 0.176 nan 8.370 nan 0.000 0.500 51 F N 2.297 122.097 119.950 -0.250 0.000 2.031 51 F HA -0.228 4.299 4.527 0.001 0.000 0.295 51 F C 2.219 177.840 175.800 -0.298 0.000 1.133 51 F CA 1.180 58.967 58.000 -0.355 0.000 1.188 51 F CB -0.596 37.873 39.000 -0.885 0.000 0.974 51 F HN -0.255 nan 8.300 nan 0.000 0.473 52 V N 0.832 120.497 119.914 -0.415 0.000 2.469 52 V HA -0.234 3.886 4.120 0.001 0.000 0.251 52 V C 2.715 178.678 176.094 -0.220 0.000 1.064 52 V CA 1.746 63.826 62.300 -0.367 0.000 1.066 52 V CB -1.855 29.894 31.823 -0.123 0.000 0.667 52 V HN 0.600 nan 8.190 nan 0.000 0.461 53 G N -0.390 108.341 108.800 -0.114 0.000 2.421 53 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 53 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 53 G C 1.319 176.175 174.900 -0.074 0.000 1.171 53 G CA 0.944 46.040 45.100 -0.007 0.000 0.775 53 G HN 0.492 nan 8.290 nan 0.000 0.543 54 D N 0.109 120.416 120.400 -0.154 0.000 2.117 54 D HA -0.084 4.556 4.640 0.001 0.000 0.198 54 D C 2.469 178.607 176.300 -0.270 0.000 0.982 54 D CA 0.674 54.574 54.000 -0.167 0.000 0.828 54 D CB -0.085 40.633 40.800 -0.137 0.000 0.967 54 D HN 0.186 nan 8.370 nan 0.000 0.464 55 L N 1.064 122.025 121.223 -0.436 0.000 2.043 55 L HA -0.168 4.172 4.340 0.001 0.000 0.212 55 L C 2.200 178.830 176.870 -0.400 0.000 1.075 55 L CA 1.457 56.025 54.840 -0.452 0.000 0.752 55 L CB -0.469 41.227 42.059 -0.604 0.000 0.891 55 L HN -0.140 nan 8.230 nan 0.000 0.432 56 V N -1.387 118.271 119.914 -0.426 0.000 2.591 56 V HA -0.175 3.945 4.120 0.001 0.000 0.249 56 V C 2.376 178.036 176.094 -0.723 0.000 1.053 56 V CA 1.730 63.596 62.300 -0.723 0.000 1.068 56 V CB -0.575 30.803 31.823 -0.742 0.000 0.689 56 V HN 0.501 nan 8.190 nan 0.000 0.462 57 T N 1.045 115.397 114.554 -0.335 0.000 2.674 57 T HA -0.179 4.171 4.350 0.001 0.000 0.265 57 T C 1.177 175.752 174.700 -0.209 0.000 1.039 57 T CA 1.529 63.545 62.100 -0.141 0.000 1.150 57 T CB -0.273 68.598 68.868 0.004 0.000 0.864 57 T HN 0.675 nan 8.240 nan 0.000 0.427 58 K N 1.432 121.706 120.400 -0.210 0.000 3.006 58 K HA 0.395 4.715 4.320 0.001 0.000 0.262 58 K C 0.114 176.576 176.600 -0.230 0.000 1.289 58 K CA 0.072 56.253 56.287 -0.177 0.000 1.245 58 K CB -0.001 32.422 32.500 -0.128 0.000 1.614 58 K HN 0.225 nan 8.250 nan 0.000 0.322 59 N N -0.323 118.181 118.700 -0.327 0.000 2.251 59 N HA -0.018 4.723 4.740 0.001 0.000 0.323 59 N C -0.705 174.510 175.510 -0.490 0.000 0.966 59 N CA -0.300 52.541 53.050 -0.349 0.000 0.656 59 N CB 0.152 38.413 38.487 -0.376 0.000 2.147 59 N HN 0.270 nan 8.380 nan 0.000 0.877 60 I N 3.267 123.382 120.570 -0.759 0.000 2.933 60 I HA -0.024 4.147 4.170 0.001 0.000 0.308 60 I C 0.057 176.007 176.117 -0.280 0.000 1.122 60 I CA 0.557 61.401 61.300 -0.759 0.000 2.449 60 I CB -0.375 37.146 38.000 -0.799 0.000 1.646 60 I HN 0.111 nan 8.210 nan 0.000 1.133 61 Q N 3.969 123.683 119.800 -0.144 0.000 2.892 61 Q HA 0.212 4.553 4.340 0.001 0.000 0.237 61 Q C -0.434 175.549 176.000 -0.029 0.000 1.157 61 Q CA 0.185 55.950 55.803 -0.063 0.000 0.939 61 Q CB -0.386 28.335 28.738 -0.029 0.000 1.715 61 Q HN 0.664 nan 8.270 nan 0.000 0.451 62 S N -1.532 114.141 115.700 -0.045 0.000 2.611 62 S HA 0.137 4.607 4.470 0.001 0.000 0.270 62 S C 0.056 174.638 174.600 -0.030 0.000 1.131 62 S CA -0.657 57.530 58.200 -0.022 0.000 0.826 62 S CB 1.196 64.399 63.200 0.004 0.000 1.095 62 S HN 0.183 nan 8.310 nan 0.000 0.461 63 S N 0.856 116.544 115.700 -0.021 0.000 2.634 63 S HA 0.120 4.591 4.470 0.001 0.000 0.221 63 S C 0.006 174.593 174.600 -0.022 0.000 0.952 63 S CA -0.220 57.967 58.200 -0.021 0.000 0.930 63 S CB -0.563 62.620 63.200 -0.029 0.000 0.780 63 S HN 0.571 nan 8.310 nan 0.000 0.498 64 D N 1.430 121.822 120.400 -0.012 0.000 2.515 64 D HA -0.041 4.599 4.640 0.001 0.000 0.232 64 D C 1.007 177.301 176.300 -0.010 0.000 1.157 64 D CA 0.481 54.469 54.000 -0.020 0.000 0.871 64 D CB 0.667 41.476 40.800 0.015 0.000 1.200 64 D HN 0.301 nan 8.370 nan 0.000 0.466 65 L N 0.849 121.959 121.223 -0.189 0.000 2.590 65 L HA 0.129 4.470 4.340 0.001 0.000 0.227 65 L C -0.007 176.639 176.870 -0.372 0.000 1.099 65 L CA 0.183 54.784 54.840 -0.399 0.000 0.872 65 L CB 0.082 41.663 42.059 -0.795 0.000 1.088 65 L HN 0.348 nan 8.230 nan 0.000 0.479 66 Y N -0.627 119.773 120.300 0.167 0.000 2.524 66 Y HA 0.690 5.241 4.550 0.001 0.000 0.347 66 Y C -0.268 175.682 175.900 0.083 0.000 1.005 66 Y CA -1.232 56.948 58.100 0.132 0.000 1.025 66 Y CB 1.856 40.250 38.460 -0.109 0.000 1.275 66 Y HN -0.233 nan 8.280 nan 0.000 0.460 67 A N 1.919 124.933 122.820 0.325 0.000 2.357 67 A HA 0.487 4.808 4.320 0.001 0.000 0.295 67 A C -1.562 176.216 177.584 0.322 0.000 1.121 67 A CA -0.658 51.524 52.037 0.242 0.000 0.742 67 A CB 0.403 19.522 19.000 0.199 0.000 1.181 67 A HN 0.865 nan 8.150 nan 0.000 0.454 68 W N 2.648 124.121 121.300 0.289 0.000 2.231 68 W HA 0.397 5.057 4.660 0.001 0.000 0.341 68 W C 0.649 177.297 176.519 0.216 0.000 1.298 68 W CA 0.018 57.521 57.345 0.264 0.000 1.266 68 W CB 0.505 30.086 29.460 0.202 0.000 1.172 68 W HN 0.669 nan 8.180 nan 0.000 0.568 69 I N -0.684 120.192 120.570 0.509 0.000 3.206 69 I HA 0.714 4.884 4.170 0.001 0.000 0.313 69 I C 1.013 177.286 176.117 0.260 0.000 1.103 69 I CA -1.137 60.315 61.300 0.254 0.000 0.985 69 I CB 1.520 39.544 38.000 0.041 0.000 1.240 69 I HN 0.530 nan 8.210 nan 0.000 0.464 70 G N 1.597 110.470 108.800 0.123 0.000 2.848 70 G HA2 0.087 4.048 3.960 0.001 0.000 0.208 70 G HA3 0.087 4.048 3.960 0.001 0.000 0.208 70 G C 0.294 175.346 174.900 0.253 0.000 1.152 70 G CA 0.090 45.272 45.100 0.137 0.000 0.789 70 G HN 0.400 nan 8.290 nan 0.000 0.531 71 L N 1.264 122.567 121.223 0.135 0.000 2.331 71 L HA 0.611 4.951 4.340 0.001 0.000 0.278 71 L C 0.323 177.298 176.870 0.175 0.000 1.106 71 L CA -0.843 54.008 54.840 0.018 0.000 0.824 71 L CB 0.719 42.544 42.059 -0.391 0.000 1.142 71 L HN 0.390 nan 8.230 nan 0.000 0.443 72 R N 3.362 123.898 120.500 0.062 0.000 2.668 72 R HA 0.635 4.975 4.340 0.001 0.000 0.272 72 R C -1.661 174.617 176.300 -0.037 0.000 1.019 72 R CA -0.988 55.029 56.100 -0.137 0.000 0.894 72 R CB 1.056 30.947 30.300 -0.682 0.000 1.228 72 R HN 0.301 nan 8.270 nan 0.000 0.460 73 V N 2.988 122.872 119.914 -0.050 0.000 2.617 73 V HA -0.069 4.051 4.120 0.001 0.000 0.304 73 V C 1.307 177.361 176.094 -0.066 0.000 1.040 73 V CA 0.591 62.882 62.300 -0.015 0.000 1.149 73 V CB 1.101 32.889 31.823 -0.058 0.000 0.914 73 V HN 0.939 nan 8.190 nan 0.000 0.487 74 E N 4.325 124.508 120.200 -0.029 0.000 2.250 74 E HA -0.016 4.334 4.350 0.001 0.000 0.192 74 E C 0.667 177.247 176.600 -0.034 0.000 0.986 74 E CA 0.067 56.448 56.400 -0.031 0.000 0.849 74 E CB 0.210 29.902 29.700 -0.013 0.000 0.797 74 E HN 0.821 nan 8.360 nan 0.000 0.482 75 N N 1.503 120.183 118.700 -0.033 0.000 2.407 75 N HA -0.054 4.687 4.740 0.001 0.000 0.250 75 N C 0.604 176.089 175.510 -0.043 0.000 1.236 75 N CA -0.057 52.973 53.050 -0.034 0.000 0.879 75 N CB 0.683 39.149 38.487 -0.036 0.000 1.088 75 N HN -0.087 nan 8.380 nan 0.000 0.450 76 K N 1.452 121.831 120.400 -0.035 0.000 2.217 76 K HA -0.022 4.298 4.320 0.001 0.000 0.202 76 K C -0.025 176.551 176.600 -0.041 0.000 1.051 76 K CA 0.829 57.096 56.287 -0.035 0.000 0.952 76 K CB -0.020 32.466 32.500 -0.023 0.000 0.736 76 K HN 0.547 nan 8.250 nan 0.000 0.453 77 E N 0.584 120.758 120.200 -0.044 0.000 2.442 77 E HA -0.034 4.317 4.350 0.001 0.000 0.260 77 E C 0.561 177.123 176.600 -0.064 0.000 1.148 77 E CA 0.415 56.783 56.400 -0.052 0.000 0.976 77 E CB 0.361 30.026 29.700 -0.059 0.000 0.967 77 E HN 0.016 nan 8.360 nan 0.000 0.454 78 K N 0.501 120.858 120.400 -0.071 0.000 2.432 78 K HA -0.060 4.261 4.320 0.001 0.000 0.196 78 K C -0.105 176.440 176.600 -0.092 0.000 1.038 78 K CA 0.442 56.682 56.287 -0.078 0.000 0.986 78 K CB -0.090 32.363 32.500 -0.079 0.000 0.782 78 K HN 0.432 nan 8.250 nan 0.000 0.485 79 Q N -1.514 118.226 119.800 -0.100 0.000 2.352 79 Q HA 0.231 4.572 4.340 0.001 0.000 0.270 79 Q C -0.569 175.368 176.000 -0.105 0.000 1.006 79 Q CA -0.712 55.026 55.803 -0.109 0.000 0.880 79 Q CB 0.810 29.466 28.738 -0.137 0.000 1.392 79 Q HN 0.025 nan 8.270 nan 0.000 0.401 80 C N 0.683 119.931 119.300 -0.088 0.000 2.480 80 C HA 0.448 4.908 4.460 0.001 0.000 0.317 80 C C 0.620 175.559 174.990 -0.085 0.000 1.300 80 C CA -0.303 58.670 59.018 -0.074 0.000 1.706 80 C CB -1.205 26.507 27.740 -0.046 0.000 1.840 80 C HN 0.702 nan 8.230 nan 0.000 0.596 81 S N 0.964 116.588 115.700 -0.127 0.000 2.439 81 S HA 0.203 4.674 4.470 0.001 0.000 0.282 81 S C 1.357 175.865 174.600 -0.152 0.000 1.170 81 S CA -0.028 58.084 58.200 -0.145 0.000 1.054 81 S CB 0.750 63.823 63.200 -0.212 0.000 0.956 81 S HN 0.616 nan 8.310 nan 0.000 0.490 82 S N 4.414 120.056 115.700 -0.097 0.000 2.357 82 S HA 0.035 4.506 4.470 0.001 0.000 0.221 82 S C 0.324 174.885 174.600 -0.065 0.000 1.031 82 S CA 0.725 58.886 58.200 -0.066 0.000 0.982 82 S CB -0.160 63.023 63.200 -0.028 0.000 0.853 82 S HN 0.847 nan 8.310 nan 0.000 0.458 83 E N -1.334 118.831 120.200 -0.058 0.000 2.359 83 E HA 0.467 4.818 4.350 0.001 0.000 0.266 83 E C -1.274 175.309 176.600 -0.029 0.000 0.920 83 E CA -1.027 55.380 56.400 0.010 0.000 0.788 83 E CB 0.498 30.244 29.700 0.076 0.000 1.279 83 E HN 0.374 nan 8.360 nan 0.000 0.438 84 W N 0.536 121.841 121.300 0.009 0.000 2.030 84 W HA 0.121 4.782 4.660 0.001 0.000 0.371 84 W C 1.767 178.291 176.519 0.008 0.000 1.456 84 W CA 0.051 57.401 57.345 0.008 0.000 1.570 84 W CB 0.373 29.841 29.460 0.013 0.000 1.249 84 W HN 0.673 nan 8.180 nan 0.000 0.677 85 S N -0.911 114.960 115.700 0.285 0.000 2.474 85 S HA -0.219 4.251 4.470 0.001 0.000 0.235 85 S C 0.961 175.638 174.600 0.128 0.000 0.997 85 S CA 1.530 59.822 58.200 0.155 0.000 0.949 85 S CB -0.750 62.525 63.200 0.124 0.000 0.766 85 S HN 0.593 nan 8.310 nan 0.000 0.517 86 D N 1.666 122.157 120.400 0.151 0.000 2.113 86 D HA 0.316 4.957 4.640 0.001 0.000 0.206 86 D C 1.656 178.008 176.300 0.088 0.000 0.979 86 D CA 1.313 55.365 54.000 0.087 0.000 0.862 86 D CB -0.943 39.885 40.800 0.047 0.000 1.013 86 D HN 0.529 nan 8.370 nan 0.000 0.455 87 G N -1.036 107.834 108.800 0.117 0.000 4.142 87 G HA2 -0.020 3.940 3.960 0.001 0.000 0.200 87 G HA3 -0.020 3.940 3.960 0.001 0.000 0.200 87 G C -0.023 174.951 174.900 0.124 0.000 0.811 87 G CA 0.174 45.333 45.100 0.099 0.000 0.855 87 G HN 0.621 nan 8.290 nan 0.000 0.455 88 S N 1.876 117.662 115.700 0.144 0.000 2.563 88 S HA 0.434 4.904 4.470 0.001 0.000 0.294 88 S C 0.917 175.679 174.600 0.269 0.000 1.279 88 S CA 0.515 58.813 58.200 0.164 0.000 1.069 88 S CB 0.958 64.216 63.200 0.098 0.000 0.828 88 S HN 1.528 nan 8.310 nan 0.000 0.497 89 S N 2.526 118.337 115.700 0.185 0.000 2.580 89 S HA 0.396 4.867 4.470 0.001 0.000 0.266 89 S C 0.093 174.840 174.600 0.245 0.000 1.354 89 S CA -0.932 57.364 58.200 0.160 0.000 1.008 89 S CB 0.177 63.437 63.200 0.100 0.000 0.898 89 S HN 0.761 nan 8.310 nan 0.000 0.555 90 V N 1.279 121.272 119.914 0.132 0.000 2.532 90 V HA 0.659 4.779 4.120 0.001 0.000 0.295 90 V C 0.734 176.898 176.094 0.117 0.000 1.041 90 V CA -0.216 62.160 62.300 0.128 0.000 0.926 90 V CB 1.309 33.036 31.823 -0.160 0.000 0.992 90 V HN 1.092 nan 8.190 nan 0.000 0.457 91 S N 2.217 118.026 115.700 0.181 0.000 3.369 91 S HA 0.110 4.580 4.470 0.001 0.000 0.251 91 S C -0.181 174.531 174.600 0.188 0.000 1.093 91 S CA -0.119 58.166 58.200 0.143 0.000 0.952 91 S CB -0.063 63.222 63.200 0.141 0.000 0.965 91 S HN 0.658 nan 8.310 nan 0.000 0.436 92 Y N 4.039 124.419 120.300 0.133 0.000 2.480 92 Y HA 0.612 5.163 4.550 0.001 0.000 0.341 92 Y C -0.091 175.895 175.900 0.143 0.000 1.031 92 Y CA -0.153 58.020 58.100 0.121 0.000 1.295 92 Y CB 0.271 38.805 38.460 0.123 0.000 1.162 92 Y HN 0.305 nan 8.280 nan 0.000 0.523 93 E N 4.330 124.319 120.200 -0.351 0.000 2.336 93 E HA 0.355 4.706 4.350 0.001 0.000 0.267 93 E C -1.232 175.076 176.600 -0.487 0.000 0.906 93 E CA -0.758 55.423 56.400 -0.366 0.000 0.781 93 E CB 1.357 30.953 29.700 -0.174 0.000 1.261 93 E HN 0.806 nan 8.360 nan 0.000 0.436 94 N N 2.387 120.886 118.700 -0.334 0.000 2.581 94 N HA 0.142 4.882 4.740 0.001 0.000 0.274 94 N C -1.659 173.772 175.510 -0.132 0.000 1.629 94 N CA -0.103 52.811 53.050 -0.226 0.000 0.884 94 N CB 0.957 39.298 38.487 -0.243 0.000 1.423 94 N HN 0.086 nan 8.380 nan 0.000 0.507 95 V N 1.660 121.498 119.914 -0.126 0.000 2.530 95 V HA 0.186 4.306 4.120 0.001 0.000 0.282 95 V C 0.763 176.805 176.094 -0.087 0.000 1.048 95 V CA -0.383 61.854 62.300 -0.105 0.000 0.997 95 V CB 1.476 33.230 31.823 -0.115 0.000 0.987 95 V HN -0.019 nan 8.190 nan 0.000 0.477 96 V N 5.576 125.439 119.914 -0.086 0.000 2.446 96 V HA 0.049 4.169 4.120 0.001 0.000 0.276 96 V C 1.374 177.399 176.094 -0.115 0.000 1.030 96 V CA 0.183 62.431 62.300 -0.087 0.000 1.033 96 V CB 0.131 31.902 31.823 -0.087 0.000 0.993 96 V HN 0.995 nan 8.190 nan 0.000 0.477 97 E N 4.755 124.897 120.200 -0.097 0.000 2.048 97 E HA -0.282 4.069 4.350 0.001 0.000 0.202 97 E C 2.032 178.488 176.600 -0.240 0.000 1.021 97 E CA 1.902 58.242 56.400 -0.099 0.000 0.825 97 E CB -0.155 29.528 29.700 -0.027 0.000 0.756 97 E HN 0.765 nan 8.360 nan 0.000 0.454 98 R N 0.238 120.540 120.500 -0.329 0.000 2.417 98 R HA -0.089 4.251 4.340 0.001 0.000 0.220 98 R C 1.592 177.425 176.300 -0.779 0.000 1.128 98 R CA 1.328 56.966 56.100 -0.771 0.000 1.048 98 R CB -0.382 29.683 30.300 -0.391 0.000 0.835 98 R HN 0.005 nan 8.270 nan 0.000 0.483 99 T N 0.309 114.609 114.554 -0.423 0.000 3.001 99 T HA 0.183 4.534 4.350 0.001 0.000 0.251 99 T C 0.186 174.759 174.700 -0.212 0.000 1.040 99 T CA -0.267 61.665 62.100 -0.280 0.000 0.985 99 T CB 0.333 69.098 68.868 -0.173 0.000 1.011 99 T HN 0.008 nan 8.240 nan 0.000 0.509 100 V N 3.279 123.077 119.914 -0.193 0.000 2.508 100 V HA 0.272 4.393 4.120 0.001 0.000 0.281 100 V C 0.008 176.082 176.094 -0.035 0.000 1.041 100 V CA 0.057 62.298 62.300 -0.098 0.000 1.016 100 V CB 0.763 32.549 31.823 -0.061 0.000 0.984 100 V HN 0.236 nan 8.190 nan 0.000 0.478 101 K N 4.836 125.192 120.400 -0.075 0.000 2.484 101 K HA 0.408 4.728 4.320 0.001 0.000 0.226 101 K C 0.020 176.498 176.600 -0.204 0.000 1.031 101 K CA -0.325 55.906 56.287 -0.094 0.000 1.026 101 K CB 1.181 33.609 32.500 -0.119 0.000 1.412 101 K HN 0.504 nan 8.250 nan 0.000 0.492 102 K N 0.237 120.500 120.400 -0.229 0.000 2.373 102 K HA 0.170 4.491 4.320 0.001 0.000 0.200 102 K C -0.132 176.171 176.600 -0.495 0.000 1.054 102 K CA -0.038 56.058 56.287 -0.319 0.000 1.065 102 K CB 0.674 33.020 32.500 -0.258 0.000 0.886 102 K HN 0.390 nan 8.250 nan 0.000 0.546 103 c N 1.331 119.590 118.600 -0.567 0.000 2.329 103 c HA 0.494 5.065 4.570 0.001 0.000 0.329 103 c C -0.155 173.771 174.090 -0.273 0.000 1.275 103 c CA -1.131 54.717 56.329 -0.802 0.000 1.726 103 c CB -0.491 41.207 42.510 -1.353 0.000 2.291 103 c HN 0.155 nan 8.230 nan 0.000 0.514 104 F N 1.831 121.742 119.950 -0.065 0.000 2.377 104 F HA 0.649 5.176 4.527 0.001 0.000 0.328 104 F C 0.705 176.762 175.800 0.429 0.000 1.094 104 F CA 0.135 58.232 58.000 0.162 0.000 1.093 104 F CB 0.959 39.960 39.000 0.002 0.000 1.214 104 F HN 0.712 nan 8.300 nan 0.000 0.518 105 A N 2.158 125.275 122.820 0.494 0.000 2.594 105 A HA 0.762 5.082 4.320 0.001 0.000 0.291 105 A C -1.598 176.195 177.584 0.349 0.000 1.105 105 A CA -0.774 51.503 52.037 0.400 0.000 0.694 105 A CB 1.151 20.231 19.000 0.133 0.000 1.291 105 A HN 0.682 nan 8.150 nan 0.000 0.410 106 L N 1.018 122.471 121.223 0.383 0.000 2.350 106 L HA 0.433 4.774 4.340 0.001 0.000 0.275 106 L C 0.531 177.706 176.870 0.508 0.000 1.099 106 L CA -0.201 54.915 54.840 0.459 0.000 0.808 106 L CB 1.343 43.694 42.059 0.487 0.000 1.149 106 L HN 0.866 nan 8.230 nan 0.000 0.442 107 E N 2.288 122.688 120.200 0.333 0.000 2.231 107 E HA 0.093 4.443 4.350 0.001 0.000 0.277 107 E C 0.400 176.721 176.600 -0.466 0.000 0.999 107 E CA -0.438 56.059 56.400 0.161 0.000 0.827 107 E CB 1.626 31.419 29.700 0.155 0.000 1.101 107 E HN 0.465 nan 8.360 nan 0.000 0.393 108 K N 2.854 122.787 120.400 -0.778 0.000 1.985 108 K HA -0.118 4.203 4.320 0.001 0.000 0.210 108 K C -0.339 175.776 176.600 -0.809 0.000 1.047 108 K CA 1.384 56.765 56.287 -1.509 0.000 0.932 108 K CB -0.084 31.969 32.500 -0.745 0.000 0.716 108 K HN 0.547 nan 8.250 nan 0.000 0.439 109 D N 1.066 121.226 120.400 -0.401 0.000 2.571 109 D HA -0.082 4.558 4.640 0.001 0.000 0.231 109 D C 0.542 176.725 176.300 -0.195 0.000 1.133 109 D CA 0.823 54.685 54.000 -0.231 0.000 0.862 109 D CB 0.542 41.263 40.800 -0.131 0.000 1.179 109 D HN 0.194 nan 8.370 nan 0.000 0.474 110 L N 1.556 122.697 121.223 -0.137 0.000 5.044 110 L HA -0.237 4.103 4.340 0.001 0.000 0.412 110 L C 1.033 177.853 176.870 -0.083 0.000 0.971 110 L CA 1.141 55.930 54.840 -0.086 0.000 1.411 110 L CB -2.148 39.877 42.059 -0.056 0.000 1.884 110 L HN 0.973 nan 8.230 nan 0.000 0.631 111 G N -0.563 108.141 108.800 -0.159 0.000 2.303 111 G HA2 -0.236 3.725 3.960 0.001 0.000 0.260 111 G HA3 -0.236 3.725 3.960 0.001 0.000 0.260 111 G C 0.311 175.248 174.900 0.063 0.000 1.106 111 G CA -0.182 44.877 45.100 -0.068 0.000 0.900 111 G HN 0.517 nan 8.290 nan 0.000 0.495 112 F N -3.118 116.838 119.950 0.011 0.000 2.943 112 F HA -0.205 4.322 4.527 0.001 0.000 0.258 112 F C 1.585 177.439 175.800 0.090 0.000 0.995 112 F CA 1.158 59.189 58.000 0.052 0.000 0.896 112 F CB -1.590 37.410 39.000 -0.001 0.000 0.821 112 F HN 0.329 nan 8.300 nan 0.000 0.828 113 V N -0.495 119.527 119.914 0.179 0.000 3.539 113 V HA 0.210 4.331 4.120 0.001 0.000 0.262 113 V C 0.865 177.072 176.094 0.189 0.000 1.381 113 V CA 0.259 62.667 62.300 0.181 0.000 1.060 113 V CB 0.487 32.362 31.823 0.088 0.000 0.842 113 V HN 0.215 nan 8.190 nan 0.000 0.445 114 L N 0.637 121.954 121.223 0.156 0.000 2.312 114 L HA 0.368 4.709 4.340 0.001 0.000 0.281 114 L C -0.407 176.686 176.870 0.373 0.000 1.070 114 L CA -0.382 54.529 54.840 0.118 0.000 0.805 114 L CB 0.758 42.853 42.059 0.059 0.000 1.174 114 L HN 0.211 nan 8.230 nan 0.000 0.434 115 W N 3.745 125.120 121.300 0.125 0.000 2.298 115 W HA 0.702 5.362 4.660 0.001 0.000 0.358 115 W C -0.073 176.591 176.519 0.242 0.000 1.241 115 W CA -1.009 56.464 57.345 0.213 0.000 1.385 115 W CB 0.712 30.287 29.460 0.191 0.000 1.225 115 W HN 0.262 nan 8.180 nan 0.000 0.654 116 I N 2.730 123.632 120.570 0.553 0.000 2.731 116 I HA 0.144 4.314 4.170 0.001 0.000 0.289 116 I C -0.946 175.154 176.117 -0.029 0.000 1.399 116 I CA -0.689 60.754 61.300 0.238 0.000 1.048 116 I CB 1.262 39.302 38.000 0.067 0.000 1.345 116 I HN 0.450 nan 8.210 nan 0.000 0.425 117 N N 8.292 126.755 118.700 -0.394 0.000 2.499 117 N HA 0.540 5.281 4.740 0.001 0.000 0.281 117 N C -1.456 173.827 175.510 -0.378 0.000 1.098 117 N CA -0.305 52.236 53.050 -0.848 0.000 0.979 117 N CB 1.978 39.796 38.487 -1.115 0.000 1.121 117 N HN 0.597 nan 8.380 nan 0.000 0.466 118 L N 0.201 121.282 121.223 -0.236 0.000 2.277 118 L HA 0.364 4.705 4.340 0.001 0.000 0.254 118 L C -0.750 176.175 176.870 0.090 0.000 1.044 118 L CA -1.388 53.413 54.840 -0.065 0.000 0.842 118 L CB 0.938 42.938 42.059 -0.099 0.000 1.422 118 L HN 0.439 nan 8.230 nan 0.000 0.422 119 Y N 0.403 120.711 120.300 0.014 0.000 2.531 119 Y HA 0.094 4.644 4.550 0.001 0.000 0.347 119 Y C 0.979 176.974 175.900 0.159 0.000 1.024 119 Y CA -1.171 56.946 58.100 0.028 0.000 1.306 119 Y CB 0.565 39.036 38.460 0.019 0.000 1.149 119 Y HN 0.612 nan 8.280 nan 0.000 0.527 120 c N 3.922 122.497 118.600 -0.042 0.000 2.396 120 c HA -0.254 4.316 4.570 0.001 0.000 0.277 120 c C 2.727 176.696 174.090 -0.201 0.000 1.231 120 c CA 1.565 57.783 56.329 -0.185 0.000 1.775 120 c CB -1.860 40.479 42.510 -0.285 0.000 2.036 120 c HN 0.987 nan 8.230 nan 0.000 0.484 121 A N -0.195 122.239 122.820 -0.644 0.000 2.178 121 A HA -0.140 4.181 4.320 0.001 0.000 0.218 121 A C 1.314 178.713 177.584 -0.308 0.000 1.157 121 A CA 0.753 52.463 52.037 -0.546 0.000 0.689 121 A CB -0.539 17.980 19.000 -0.801 0.000 0.787 121 A HN 0.798 nan 8.150 nan 0.000 0.465 122 Q N 0.462 120.140 119.800 -0.204 0.000 2.421 122 Q HA 0.186 4.526 4.340 0.001 0.000 0.255 122 Q C -0.745 175.389 176.000 0.222 0.000 1.013 122 Q CA 0.215 56.052 55.803 0.056 0.000 0.895 122 Q CB 0.347 29.149 28.738 0.107 0.000 1.271 122 Q HN 0.379 nan 8.270 nan 0.000 0.460 123 K N 3.506 123.980 120.400 0.122 0.000 2.293 123 K HA 0.418 4.738 4.320 0.001 0.000 0.267 123 K C -0.978 175.642 176.600 0.034 0.000 1.010 123 K CA -0.591 55.779 56.287 0.140 0.000 0.875 123 K CB 1.027 33.580 32.500 0.088 0.000 1.106 123 K HN 0.575 nan 8.250 nan 0.000 0.450 124 N N 2.705 121.397 118.700 -0.013 0.000 2.455 124 N HA 0.445 5.186 4.740 0.001 0.000 0.278 124 N C -2.842 172.694 175.510 0.044 0.000 1.291 124 N CA -1.580 51.375 53.050 -0.159 0.000 0.780 124 N CB 2.127 40.225 38.487 -0.648 0.000 1.520 124 N HN 0.247 nan 8.380 nan 0.000 0.486 125 P HA 0.379 nan 4.420 nan 0.000 0.277 125 P C -1.105 176.299 177.300 0.173 0.000 1.271 125 P CA -0.044 63.067 63.100 0.019 0.000 0.795 125 P CB 0.599 32.335 31.700 0.059 0.000 1.101 126 F N -3.253 116.565 119.950 -0.220 0.000 2.745 126 F HA 0.653 5.181 4.527 0.001 0.000 0.316 126 F C -1.719 174.042 175.800 -0.064 0.000 1.155 126 F CA -1.452 56.535 58.000 -0.021 0.000 0.937 126 F CB 0.493 39.522 39.000 0.048 0.000 1.361 126 F HN -0.029 nan 8.300 nan 0.000 0.472 127 V N 1.180 121.271 119.914 0.295 0.000 2.495 127 V HA 0.511 4.631 4.120 0.001 0.000 0.298 127 V C -0.557 175.741 176.094 0.340 0.000 1.031 127 V CA -0.670 61.757 62.300 0.211 0.000 0.871 127 V CB 1.323 33.278 31.823 0.220 0.000 0.988 127 V HN 1.057 nan 8.190 nan 0.000 0.432 128 c N 4.132 122.917 118.600 0.309 0.000 2.365 128 c HA 0.743 5.313 4.570 0.001 0.000 0.349 128 c C 0.100 174.380 174.090 0.316 0.000 1.191 128 c CA -0.755 55.795 56.329 0.368 0.000 2.114 128 c CB 1.233 44.047 42.510 0.507 0.000 2.367 128 c HN 0.950 nan 8.230 nan 0.000 0.530 129 K N 1.522 122.121 120.400 0.331 0.000 2.565 129 K HA 0.568 4.888 4.320 0.001 0.000 0.249 129 K C -0.943 175.774 176.600 0.195 0.000 0.958 129 K CA 0.063 56.477 56.287 0.212 0.000 0.806 129 K CB 1.312 33.878 32.500 0.110 0.000 1.194 129 K HN 0.921 nan 8.250 nan 0.000 0.434 130 S N 3.190 118.980 115.700 0.150 0.000 2.569 130 S HA 0.661 5.132 4.470 0.001 0.000 0.280 130 S C -2.939 171.616 174.600 -0.075 0.000 1.111 130 S CA -1.477 56.727 58.200 0.007 0.000 0.887 130 S CB 1.899 65.055 63.200 -0.074 0.000 1.095 130 S HN 0.465 nan 8.310 nan 0.000 0.476 131 P HA 0.345 nan 4.420 nan 0.000 0.278 131 P C -2.713 174.523 177.300 -0.105 0.000 1.238 131 P CA -1.626 61.433 63.100 -0.067 0.000 0.794 131 P CB -0.395 31.284 31.700 -0.036 0.000 0.955 132 P HA 0.018 nan 4.420 nan 0.000 0.258 132 P C -1.853 175.385 177.300 -0.104 0.000 1.172 132 P CA -0.480 62.558 63.100 -0.104 0.000 0.762 132 P CB -0.921 30.742 31.700 -0.061 0.000 0.764 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.031 63.100 -0.115 0.000 0.800 133 P CB 0.000 31.618 31.700 -0.137 0.000 0.726