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 1s28_1_D DATA FIRST_RESID 1 DATA SEQUENCE GAXKNSFDRL IDGLAKDYGX PGFPEKKHEH EVYCFEFKEV SIRIYQDKFK DATA SEQUENCE WVYFLSDIGV IDNLDSNACQ SLLRLNEFNL RTPFFTVGLN EKKDGVVHTR DATA SEQUENCE IPLLNLDNVE XRRVFEALLN LSGEVKKTFG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.931 174.900 0.052 0.000 0.946 1 G CA 0.000 45.132 45.100 0.053 0.000 0.502 5 N N 0.946 119.701 118.700 0.091 0.000 2.192 5 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 5 N C 1.468 177.011 175.510 0.054 0.000 1.013 5 N CA 1.696 54.782 53.050 0.060 0.000 0.863 5 N CB -0.408 38.103 38.487 0.040 0.000 0.990 5 N HN 0.247 nan 8.380 nan 0.000 0.430 6 S N -0.020 115.727 115.700 0.078 0.000 2.345 6 S HA -0.035 4.435 4.470 -0.000 0.000 0.220 6 S C 1.628 176.279 174.600 0.084 0.000 1.031 6 S CA 0.463 58.704 58.200 0.069 0.000 0.996 6 S CB -0.399 62.849 63.200 0.080 0.000 0.882 6 S HN 0.336 nan 8.310 nan 0.000 0.445 7 F N 2.625 122.573 119.950 -0.003 0.000 2.202 7 F HA -0.147 4.380 4.527 -0.000 0.000 0.301 7 F C 1.861 177.613 175.800 -0.079 0.000 1.082 7 F CA 1.652 59.640 58.000 -0.021 0.000 1.313 7 F CB -0.465 38.544 39.000 0.016 0.000 1.024 7 F HN 0.198 nan 8.300 nan 0.000 0.495 8 D N 0.052 120.419 120.400 -0.055 0.000 2.084 8 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 8 D C 2.440 178.610 176.300 -0.217 0.000 0.990 8 D CA 1.318 55.218 54.000 -0.167 0.000 0.826 8 D CB -0.411 40.365 40.800 -0.040 0.000 0.971 8 D HN 0.301 nan 8.370 nan 0.000 0.453 9 R N 0.078 120.499 120.500 -0.131 0.000 2.117 9 R HA -0.154 4.185 4.340 -0.000 0.000 0.243 9 R C 2.254 178.443 176.300 -0.185 0.000 1.143 9 R CA 0.585 56.611 56.100 -0.122 0.000 0.968 9 R CB -0.499 29.759 30.300 -0.070 0.000 0.863 9 R HN 0.161 nan 8.270 nan 0.000 0.444 10 L N 1.257 122.336 121.223 -0.241 0.000 1.933 10 L HA -0.233 4.107 4.340 -0.000 0.000 0.220 10 L C 2.033 178.666 176.870 -0.395 0.000 1.078 10 L CA 1.869 56.531 54.840 -0.298 0.000 0.773 10 L CB -0.723 41.135 42.059 -0.336 0.000 0.890 10 L HN 0.043 nan 8.230 nan 0.000 0.434 11 I N 0.295 120.514 120.570 -0.586 0.000 2.091 11 I HA -0.369 3.801 4.170 -0.000 0.000 0.240 11 I C 2.491 178.448 176.117 -0.267 0.000 1.046 11 I CA 2.082 63.064 61.300 -0.529 0.000 1.306 11 I CB -1.724 35.776 38.000 -0.833 0.000 1.018 11 I HN 0.513 nan 8.210 nan 0.000 0.404 12 D N 0.742 121.006 120.400 -0.227 0.000 2.157 12 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 12 D C 2.209 178.453 176.300 -0.093 0.000 1.004 12 D CA 1.985 55.915 54.000 -0.115 0.000 0.854 12 D CB -0.495 40.247 40.800 -0.097 0.000 0.936 12 D HN 0.377 nan 8.370 nan 0.000 0.446 13 G N -0.050 108.669 108.800 -0.134 0.000 2.421 13 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 13 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 13 G C 1.853 176.681 174.900 -0.119 0.000 1.171 13 G CA 0.923 45.951 45.100 -0.119 0.000 0.775 13 G HN 0.383 nan 8.290 nan 0.000 0.543 14 L N 1.035 122.124 121.223 -0.222 0.000 2.201 14 L HA 0.095 4.435 4.340 -0.000 0.000 0.212 14 L C 3.252 180.165 176.870 0.072 0.000 1.105 14 L CA 1.100 55.769 54.840 -0.284 0.000 0.775 14 L CB -0.360 41.089 42.059 -1.015 0.000 0.913 14 L HN 0.255 nan 8.230 nan 0.000 0.440 15 A N 0.133 123.041 122.820 0.148 0.000 1.877 15 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 15 A C 2.353 180.017 177.584 0.133 0.000 1.186 15 A CA 1.576 53.756 52.037 0.239 0.000 0.620 15 A CB -0.365 18.716 19.000 0.135 0.000 0.822 15 A HN 0.333 nan 8.150 nan 0.000 0.443 16 K N -0.577 119.851 120.400 0.046 0.000 2.209 16 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 16 K C 0.443 177.018 176.600 -0.041 0.000 1.048 16 K CA 1.379 57.666 56.287 0.001 0.000 0.940 16 K CB -0.109 32.376 32.500 -0.025 0.000 0.729 16 K HN 0.439 nan 8.250 nan 0.000 0.451 17 D N -1.445 118.914 120.400 -0.068 0.000 2.398 17 D HA 0.039 4.679 4.640 -0.000 0.000 0.210 17 D C 0.166 176.119 176.300 -0.579 0.000 1.094 17 D CA 0.465 54.282 54.000 -0.306 0.000 0.839 17 D CB 0.524 41.092 40.800 -0.387 0.000 0.963 17 D HN 0.215 nan 8.370 nan 0.000 0.506 18 Y N -0.162 120.158 120.300 0.034 0.000 2.825 18 Y HA 0.360 4.910 4.550 -0.000 0.000 0.259 18 Y C 1.183 177.191 175.900 0.179 0.000 1.113 18 Y CA -0.324 57.844 58.100 0.112 0.000 1.241 18 Y CB 0.922 39.460 38.460 0.131 0.000 1.331 18 Y HN -0.070 nan 8.280 nan 0.000 0.570 22 G N -0.448 107.960 108.800 -0.654 0.000 2.434 22 G HA2 0.632 4.592 3.960 -0.000 0.000 0.330 22 G HA3 0.632 4.592 3.960 -0.000 0.000 0.330 22 G C -1.246 173.231 174.900 -0.705 0.000 1.155 22 G CA -0.560 44.275 45.100 -0.442 0.000 0.917 22 G HN 0.247 nan 8.290 nan 0.000 0.493 23 F N 1.163 121.010 119.950 -0.171 0.000 2.453 23 F HA 0.334 4.861 4.527 -0.000 0.000 0.358 23 F C -1.799 173.913 175.800 -0.146 0.000 1.129 23 F CA -1.609 56.261 58.000 -0.216 0.000 1.200 23 F CB 0.917 39.780 39.000 -0.229 0.000 1.431 23 F HN 0.180 nan 8.300 nan 0.000 0.503 24 P HA 0.076 nan 4.420 nan 0.000 0.272 24 P C -0.268 177.039 177.300 0.011 0.000 1.248 24 P CA -0.316 62.778 63.100 -0.010 0.000 0.799 24 P CB 0.715 32.396 31.700 -0.031 0.000 0.997 25 E N 0.030 120.234 120.200 0.006 0.000 2.318 25 E HA 0.182 4.532 4.350 -0.000 0.000 0.265 25 E C -0.452 176.151 176.600 0.005 0.000 1.069 25 E CA -0.824 55.577 56.400 0.001 0.000 0.893 25 E CB 0.361 30.053 29.700 -0.013 0.000 1.076 25 E HN 0.124 nan 8.360 nan 0.000 0.414 26 K N 2.446 122.846 120.400 -0.000 0.000 2.253 26 K HA -0.085 4.235 4.320 -0.000 0.000 0.273 26 K C 0.643 177.218 176.600 -0.042 0.000 1.118 26 K CA 0.474 56.761 56.287 -0.001 0.000 1.100 26 K CB -0.090 32.399 32.500 -0.019 0.000 0.932 26 K HN 0.378 nan 8.250 nan 0.000 0.433 27 K N 2.381 122.744 120.400 -0.063 0.000 2.017 27 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 27 K C 0.189 176.618 176.600 -0.284 0.000 1.035 27 K CA 0.470 56.628 56.287 -0.215 0.000 0.947 27 K CB 0.144 32.430 32.500 -0.357 0.000 0.749 27 K HN 0.595 nan 8.250 nan 0.000 0.443 28 H N 1.160 120.168 119.070 -0.104 0.000 2.603 28 H HA 0.037 4.593 4.556 -0.000 0.000 0.370 28 H C -0.250 174.979 175.328 -0.165 0.000 1.225 28 H CA 0.047 55.994 56.048 -0.168 0.000 1.410 28 H CB 0.792 30.386 29.762 -0.280 0.000 1.495 28 H HN 0.354 nan 8.280 nan 0.000 0.602 29 E N 0.173 120.326 120.200 -0.078 0.000 2.349 29 E HA 0.008 4.357 4.350 -0.000 0.000 0.265 29 E C -0.182 176.278 176.600 -0.233 0.000 1.064 29 E CA -0.351 55.901 56.400 -0.246 0.000 0.886 29 E CB 0.392 29.842 29.700 -0.417 0.000 1.036 29 E HN 0.670 nan 8.360 nan 0.000 0.413 30 H N -0.170 118.849 119.070 -0.085 0.000 3.882 30 H HA -0.191 4.365 4.556 -0.000 0.000 0.165 30 H C -0.151 175.069 175.328 -0.181 0.000 0.896 30 H CA 1.251 57.197 56.048 -0.170 0.000 1.243 30 H CB -1.407 28.269 29.762 -0.143 0.000 0.958 30 H HN 0.715 nan 8.280 nan 0.000 0.400 31 E N 1.054 121.238 120.200 -0.026 0.000 2.398 31 E HA 0.281 4.630 4.350 -0.000 0.000 0.263 31 E C 1.374 177.931 176.600 -0.072 0.000 1.046 31 E CA 0.654 57.042 56.400 -0.021 0.000 0.908 31 E CB 0.950 30.679 29.700 0.049 0.000 0.963 31 E HN 0.208 nan 8.360 nan 0.000 0.431 32 V N 2.536 122.381 119.914 -0.116 0.000 3.294 32 V HA 0.334 4.454 4.120 -0.000 0.000 0.255 32 V C -0.538 175.350 176.094 -0.343 0.000 1.528 32 V CA -0.052 62.060 62.300 -0.313 0.000 1.086 32 V CB -0.050 31.453 31.823 -0.534 0.000 0.906 32 V HN 0.646 nan 8.190 nan 0.000 0.433 33 Y N -0.271 120.087 120.300 0.096 0.000 2.534 33 Y HA 0.751 5.301 4.550 -0.000 0.000 0.345 33 Y C -0.716 175.253 175.900 0.114 0.000 1.031 33 Y CA -0.815 57.361 58.100 0.127 0.000 1.022 33 Y CB 2.220 40.873 38.460 0.323 0.000 1.292 33 Y HN 0.127 nan 8.280 nan 0.000 0.459 34 C N 3.992 123.341 119.300 0.081 0.000 2.716 34 C HA 0.676 5.136 4.460 -0.000 0.000 0.366 34 C C -1.828 172.915 174.990 -0.411 0.000 1.073 34 C CA -0.876 58.075 59.018 -0.111 0.000 1.260 34 C CB -0.627 27.014 27.740 -0.164 0.000 1.755 34 C HN 0.694 nan 8.230 nan 0.000 0.475 35 F N 3.684 123.536 119.950 -0.162 0.000 2.507 35 F HA 0.561 5.088 4.527 -0.000 0.000 0.325 35 F C 0.114 175.712 175.800 -0.337 0.000 1.116 35 F CA -0.402 57.379 58.000 -0.365 0.000 0.930 35 F CB 1.508 40.364 39.000 -0.240 0.000 1.146 35 F HN 0.593 nan 8.300 nan 0.000 0.447 36 E N 3.362 123.338 120.200 -0.374 0.000 2.145 36 E HA 0.422 4.772 4.350 -0.000 0.000 0.270 36 E C -1.670 174.739 176.600 -0.317 0.000 0.906 36 E CA -0.571 55.704 56.400 -0.209 0.000 0.761 36 E CB 0.784 30.381 29.700 -0.172 0.000 1.116 36 E HN 0.462 nan 8.360 nan 0.000 0.408 37 F N 4.750 124.708 119.950 0.014 0.000 2.300 37 F HA 0.304 4.831 4.527 -0.000 0.000 0.364 37 F C 1.109 176.934 175.800 0.040 0.000 1.090 37 F CA -0.562 57.457 58.000 0.032 0.000 1.200 37 F CB 0.984 40.013 39.000 0.048 0.000 1.493 37 F HN 0.505 nan 8.300 nan 0.000 0.518 38 K N 1.139 121.605 120.400 0.110 0.000 2.152 38 K HA -0.189 4.130 4.320 -0.000 0.000 0.206 38 K C 1.602 178.272 176.600 0.116 0.000 1.048 38 K CA 1.502 57.841 56.287 0.088 0.000 0.933 38 K CB 0.051 32.576 32.500 0.042 0.000 0.721 38 K HN 0.616 nan 8.250 nan 0.000 0.447 39 E N 0.260 120.558 120.200 0.163 0.000 2.085 39 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 39 E C 1.531 178.221 176.600 0.150 0.000 0.994 39 E CA 1.757 58.257 56.400 0.168 0.000 0.801 39 E CB -0.002 29.845 29.700 0.244 0.000 0.743 39 E HN 0.263 nan 8.360 nan 0.000 0.453 40 V N -2.624 117.384 119.914 0.156 0.000 3.271 40 V HA 0.232 4.352 4.120 -0.000 0.000 0.327 40 V C 0.353 176.469 176.094 0.037 0.000 1.389 40 V CA -0.234 62.112 62.300 0.077 0.000 1.156 40 V CB 0.293 32.124 31.823 0.012 0.000 1.103 40 V HN 0.052 nan 8.190 nan 0.000 0.453 41 S N 0.541 116.284 115.700 0.072 0.000 3.477 41 S HA -0.187 4.283 4.470 -0.000 0.000 0.357 41 S C 0.074 174.710 174.600 0.060 0.000 1.083 41 S CA 1.303 59.538 58.200 0.058 0.000 1.042 41 S CB -1.693 61.527 63.200 0.033 0.000 0.911 41 S HN 0.768 nan 8.310 nan 0.000 0.490 42 I N 0.520 121.151 120.570 0.101 0.000 2.474 42 I HA 0.503 4.673 4.170 -0.000 0.000 0.294 42 I C 0.387 176.652 176.117 0.247 0.000 1.005 42 I CA -0.616 60.760 61.300 0.127 0.000 1.113 42 I CB 1.838 39.831 38.000 -0.012 0.000 1.289 42 I HN 0.009 nan 8.210 nan 0.000 0.436 43 R N 5.525 126.159 120.500 0.223 0.000 2.637 43 R HA 0.649 4.989 4.340 -0.000 0.000 0.291 43 R C -1.290 175.113 176.300 0.172 0.000 0.963 43 R CA -0.865 55.311 56.100 0.127 0.000 0.901 43 R CB 2.044 32.311 30.300 -0.054 0.000 1.160 43 R HN 0.386 nan 8.270 nan 0.000 0.457 44 I N 4.091 124.750 120.570 0.149 0.000 2.382 44 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 44 I C -0.634 175.580 176.117 0.161 0.000 1.002 44 I CA -0.886 60.539 61.300 0.207 0.000 1.135 44 I CB 0.684 38.891 38.000 0.344 0.000 1.288 44 I HN 0.533 nan 8.210 nan 0.000 0.448 45 Y N 3.706 124.159 120.300 0.255 0.000 2.534 45 Y HA 0.570 5.120 4.550 -0.000 0.000 0.329 45 Y C 0.476 176.525 175.900 0.248 0.000 1.154 45 Y CA -0.738 57.491 58.100 0.215 0.000 1.192 45 Y CB 1.437 39.887 38.460 -0.017 0.000 1.275 45 Y HN 0.468 nan 8.280 nan 0.000 0.491 46 Q N 2.034 122.042 119.800 0.347 0.000 2.303 46 Q HA 0.240 4.580 4.340 -0.000 0.000 0.267 46 Q C -1.477 174.605 176.000 0.138 0.000 1.011 46 Q CA -0.800 55.116 55.803 0.189 0.000 0.740 46 Q CB 1.433 30.150 28.738 -0.034 0.000 1.250 46 Q HN 0.781 nan 8.270 nan 0.000 0.458 47 D N 1.957 122.532 120.400 0.292 0.000 2.346 47 D HA -0.095 4.545 4.640 -0.000 0.000 0.236 47 D C 0.722 176.990 176.300 -0.053 0.000 1.259 47 D CA 0.549 54.666 54.000 0.194 0.000 0.898 47 D CB 0.949 42.050 40.800 0.501 0.000 1.178 47 D HN 0.550 nan 8.370 nan 0.000 0.457 48 K N 0.497 120.701 120.400 -0.327 0.000 2.361 48 K HA 0.020 4.340 4.320 -0.000 0.000 0.196 48 K C 0.558 176.834 176.600 -0.541 0.000 1.039 48 K CA 0.319 56.293 56.287 -0.523 0.000 1.001 48 K CB -0.006 32.046 32.500 -0.745 0.000 0.795 48 K HN 0.449 nan 8.250 nan 0.000 0.495 49 F N 1.948 121.936 119.950 0.063 0.000 2.730 49 F HA 0.290 4.817 4.527 -0.000 0.000 0.295 49 F C -0.207 175.735 175.800 0.236 0.000 1.143 49 F CA -0.669 57.398 58.000 0.111 0.000 1.367 49 F CB 0.543 39.589 39.000 0.076 0.000 0.970 49 F HN -0.175 nan 8.300 nan 0.000 0.514 50 K N -0.634 119.912 120.400 0.243 0.000 3.239 50 K HA -0.215 4.105 4.320 -0.000 0.000 0.270 50 K C -1.502 175.217 176.600 0.198 0.000 1.049 50 K CA 0.500 56.889 56.287 0.171 0.000 0.769 50 K CB -1.946 30.613 32.500 0.098 0.000 1.305 50 K HN 0.428 nan 8.250 nan 0.000 0.469 51 W N -0.250 121.083 121.300 0.056 0.000 2.702 51 W HA 0.517 5.176 4.660 -0.000 0.000 0.331 51 W C 0.096 176.609 176.519 -0.010 0.000 1.049 51 W CA -0.678 56.647 57.345 -0.033 0.000 1.230 51 W CB 1.518 30.902 29.460 -0.126 0.000 1.408 51 W HN 0.015 nan 8.180 nan 0.000 0.492 52 V N 5.018 124.984 119.914 0.087 0.000 2.532 52 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 52 V C -1.516 174.593 176.094 0.026 0.000 1.041 52 V CA -0.630 61.732 62.300 0.105 0.000 0.926 52 V CB 0.928 32.782 31.823 0.053 0.000 0.992 52 V HN 0.410 nan 8.190 nan 0.000 0.457 53 Y N 5.039 125.333 120.300 -0.010 0.000 2.499 53 Y HA 0.680 5.230 4.550 -0.000 0.000 0.347 53 Y C -0.639 175.202 175.900 -0.099 0.000 0.987 53 Y CA -1.200 56.946 58.100 0.076 0.000 1.044 53 Y CB 1.997 40.594 38.460 0.227 0.000 1.245 53 Y HN 0.547 nan 8.280 nan 0.000 0.461 54 F N 3.394 123.657 119.950 0.521 0.000 2.460 54 F HA 0.506 5.033 4.527 -0.000 0.000 0.341 54 F C -0.888 175.149 175.800 0.395 0.000 1.130 54 F CA -0.813 57.436 58.000 0.414 0.000 0.962 54 F CB 1.503 40.696 39.000 0.321 0.000 1.171 54 F HN 0.189 nan 8.300 nan 0.000 0.436 55 L N 3.455 124.977 121.223 0.498 0.000 2.333 55 L HA 0.708 5.048 4.340 -0.000 0.000 0.280 55 L C -0.485 176.537 176.870 0.253 0.000 1.004 55 L CA -0.316 54.756 54.840 0.387 0.000 0.820 55 L CB 1.571 43.875 42.059 0.408 0.000 1.247 55 L HN 0.494 nan 8.230 nan 0.000 0.416 56 S N 3.759 119.571 115.700 0.187 0.000 2.500 56 S HA 0.597 5.067 4.470 -0.000 0.000 0.301 56 S C -1.221 173.422 174.600 0.071 0.000 1.092 56 S CA -0.722 57.526 58.200 0.081 0.000 1.030 56 S CB 0.945 64.141 63.200 -0.006 0.000 1.031 56 S HN 0.698 nan 8.310 nan 0.000 0.483 57 D N 4.759 125.188 120.400 0.048 0.000 2.427 57 D HA 0.314 4.954 4.640 -0.000 0.000 0.226 57 D C 1.101 177.412 176.300 0.018 0.000 1.076 57 D CA -0.262 53.762 54.000 0.041 0.000 0.849 57 D CB 1.306 42.135 40.800 0.047 0.000 1.052 57 D HN 0.575 nan 8.370 nan 0.000 0.515 58 I N 1.305 121.880 120.570 0.009 0.000 2.676 58 I HA -0.018 4.152 4.170 -0.000 0.000 0.259 58 I C 1.597 177.721 176.117 0.011 0.000 1.194 58 I CA 0.576 61.875 61.300 -0.002 0.000 1.473 58 I CB -0.123 37.866 38.000 -0.017 0.000 1.096 58 I HN 0.590 nan 8.210 nan 0.000 0.443 59 G N 0.369 109.180 108.800 0.018 0.000 2.408 59 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.204 59 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.204 59 G C -0.641 174.273 174.900 0.023 0.000 1.186 59 G CA -0.389 44.724 45.100 0.022 0.000 1.139 59 G HN -0.038 nan 8.290 nan 0.000 0.563 60 V N 0.753 120.682 119.914 0.026 0.000 2.919 60 V HA 0.761 4.881 4.120 -0.000 0.000 0.316 60 V C 0.284 176.400 176.094 0.036 0.000 1.077 60 V CA -0.742 61.574 62.300 0.028 0.000 0.977 60 V CB 1.789 33.627 31.823 0.025 0.000 1.039 60 V HN 0.728 nan 8.190 nan 0.000 0.441 61 I N 1.408 122.001 120.570 0.038 0.000 2.382 61 I HA 0.358 4.528 4.170 -0.000 0.000 0.286 61 I C 0.339 176.482 176.117 0.043 0.000 1.002 61 I CA -0.145 61.185 61.300 0.051 0.000 1.135 61 I CB 1.574 39.608 38.000 0.058 0.000 1.288 61 I HN 0.605 nan 8.210 nan 0.000 0.448 62 D N 5.102 125.527 120.400 0.042 0.000 2.328 62 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 62 D C -0.546 175.774 176.300 0.033 0.000 1.072 62 D CA 0.312 54.331 54.000 0.032 0.000 0.850 62 D CB 0.350 41.167 40.800 0.027 0.000 0.922 62 D HN 0.648 nan 8.370 nan 0.000 0.516 63 N N 0.437 119.162 118.700 0.042 0.000 2.629 63 N HA 0.116 4.855 4.740 -0.000 0.000 0.277 63 N C -1.047 174.495 175.510 0.054 0.000 1.188 63 N CA -0.439 52.635 53.050 0.041 0.000 0.835 63 N CB -0.089 38.420 38.487 0.035 0.000 1.420 63 N HN -0.125 nan 8.380 nan 0.000 0.542 64 L N 0.972 122.222 121.223 0.046 0.000 2.358 64 L HA 0.480 4.820 4.340 -0.000 0.000 0.274 64 L C -0.568 176.330 176.870 0.048 0.000 1.136 64 L CA -0.393 54.478 54.840 0.052 0.000 0.970 64 L CB -0.038 42.046 42.059 0.041 0.000 1.314 64 L HN 0.314 nan 8.230 nan 0.000 0.427 65 D N 0.491 120.925 120.400 0.057 0.000 2.362 65 D HA 0.154 4.794 4.640 -0.000 0.000 0.247 65 D C 1.011 177.344 176.300 0.055 0.000 1.050 65 D CA -0.138 53.889 54.000 0.045 0.000 0.839 65 D CB 2.325 43.145 40.800 0.033 0.000 1.283 65 D HN 0.423 nan 8.370 nan 0.000 0.477 66 S N 2.868 118.594 115.700 0.045 0.000 2.372 66 S HA -0.272 4.198 4.470 -0.000 0.000 0.227 66 S C 1.348 175.981 174.600 0.055 0.000 1.044 66 S CA 1.165 59.393 58.200 0.048 0.000 1.050 66 S CB -0.183 63.038 63.200 0.036 0.000 0.901 66 S HN 0.438 nan 8.310 nan 0.000 0.447 67 N N 2.675 121.400 118.700 0.042 0.000 2.094 67 N HA -0.067 4.673 4.740 -0.000 0.000 0.191 67 N C 2.050 177.595 175.510 0.058 0.000 1.023 67 N CA 1.627 54.700 53.050 0.038 0.000 0.857 67 N CB -0.929 37.567 38.487 0.016 0.000 1.013 67 N HN 0.692 nan 8.380 nan 0.000 0.426 68 A N 0.847 123.708 122.820 0.067 0.000 1.873 68 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 68 A C 2.722 180.458 177.584 0.253 0.000 1.186 68 A CA 1.392 53.504 52.037 0.125 0.000 0.616 68 A CB -1.234 17.835 19.000 0.114 0.000 0.823 68 A HN 0.522 nan 8.150 nan 0.000 0.442 69 C N -0.176 119.223 119.300 0.165 0.000 2.359 69 C HA -0.262 4.198 4.460 -0.000 0.000 0.279 69 C C 2.620 177.689 174.990 0.131 0.000 1.191 69 C CA 2.087 61.185 59.018 0.133 0.000 1.764 69 C CB -1.682 26.108 27.740 0.083 0.000 2.026 69 C HN 0.687 nan 8.230 nan 0.000 0.442 70 Q N 0.509 120.372 119.800 0.105 0.000 1.978 70 Q HA -0.238 4.102 4.340 -0.000 0.000 0.211 70 Q C 2.471 178.547 176.000 0.126 0.000 1.013 70 Q CA 2.592 58.451 55.803 0.094 0.000 0.869 70 Q CB -0.673 28.110 28.738 0.074 0.000 0.953 70 Q HN 0.794 nan 8.270 nan 0.000 0.415 71 S N 0.830 116.626 115.700 0.160 0.000 2.413 71 S HA -0.200 4.270 4.470 -0.000 0.000 0.237 71 S C 1.748 176.524 174.600 0.293 0.000 1.044 71 S CA 1.266 59.594 58.200 0.213 0.000 1.024 71 S CB -0.304 63.016 63.200 0.199 0.000 0.829 71 S HN 0.222 nan 8.310 nan 0.000 0.475 72 L N 1.303 122.694 121.223 0.280 0.000 2.013 72 L HA 0.190 4.530 4.340 -0.000 0.000 0.204 72 L C 1.941 178.794 176.870 -0.028 0.000 1.081 72 L CA 1.454 56.269 54.840 -0.043 0.000 0.751 72 L CB -0.638 41.318 42.059 -0.171 0.000 0.901 72 L HN 0.359 nan 8.230 nan 0.000 0.440 73 L N -0.429 120.805 121.223 0.020 0.000 2.642 73 L HA -0.132 4.208 4.340 -0.000 0.000 0.236 73 L C 2.060 178.969 176.870 0.064 0.000 1.169 73 L CA 0.662 55.525 54.840 0.037 0.000 0.851 73 L CB -0.292 41.795 42.059 0.047 0.000 0.968 73 L HN 0.288 nan 8.230 nan 0.000 0.453 74 R N -0.667 119.877 120.500 0.074 0.000 2.290 74 R HA 0.130 4.470 4.340 -0.000 0.000 0.197 74 R C 1.582 177.934 176.300 0.087 0.000 0.913 74 R CA 0.650 56.803 56.100 0.088 0.000 1.040 74 R CB -0.204 30.154 30.300 0.097 0.000 0.992 74 R HN 0.455 nan 8.270 nan 0.000 0.500 75 L N 0.329 121.589 121.223 0.061 0.000 2.478 75 L HA 0.041 4.380 4.340 -0.000 0.000 0.223 75 L C 0.441 177.350 176.870 0.065 0.000 1.140 75 L CA 0.503 55.364 54.840 0.034 0.000 0.842 75 L CB -0.137 41.901 42.059 -0.035 0.000 0.953 75 L HN 0.140 nan 8.230 nan 0.000 0.452 76 N N 0.291 119.072 118.700 0.136 0.000 2.314 76 N HA -0.011 4.729 4.740 -0.000 0.000 0.200 76 N C 0.131 175.845 175.510 0.340 0.000 1.135 76 N CA -0.032 53.200 53.050 0.303 0.000 0.835 76 N CB -0.150 38.476 38.487 0.233 0.000 0.989 76 N HN 0.487 nan 8.380 nan 0.000 0.478 77 E N 0.100 120.442 120.200 0.236 0.000 2.442 77 E HA -0.095 4.255 4.350 -0.000 0.000 0.262 77 E C -0.342 176.407 176.600 0.249 0.000 1.004 77 E CA -0.421 56.103 56.400 0.207 0.000 0.928 77 E CB 0.409 30.199 29.700 0.150 0.000 0.937 77 E HN 0.118 nan 8.360 nan 0.000 0.446 78 F N 3.210 123.195 119.950 0.058 0.000 2.496 78 F HA 0.212 4.739 4.527 -0.000 0.000 0.344 78 F C -0.083 175.741 175.800 0.040 0.000 1.155 78 F CA 0.430 58.420 58.000 -0.018 0.000 1.302 78 F CB 0.526 39.488 39.000 -0.063 0.000 1.159 78 F HN 0.858 nan 8.300 nan 0.000 0.595 79 N N 2.663 120.604 118.700 -1.265 0.000 3.545 79 N HA 0.168 4.908 4.740 -0.000 0.000 0.227 79 N C -1.935 173.025 175.510 -0.917 0.000 1.380 79 N CA -0.871 51.719 53.050 -0.767 0.000 0.892 79 N CB 0.453 38.812 38.487 -0.213 0.000 1.441 79 N HN 0.527 nan 8.380 nan 0.000 0.497 80 L N 0.027 120.983 121.223 -0.445 0.000 2.998 80 L HA 0.364 4.704 4.340 -0.000 0.000 0.234 80 L C 0.139 176.929 176.870 -0.133 0.000 1.350 80 L CA -0.416 54.271 54.840 -0.255 0.000 1.202 80 L CB -0.552 41.456 42.059 -0.085 0.000 1.583 80 L HN 0.272 nan 8.230 nan 0.000 0.456 81 R N 0.745 121.178 120.500 -0.112 0.000 2.349 81 R HA 0.308 4.648 4.340 -0.000 0.000 0.299 81 R C 0.583 176.869 176.300 -0.023 0.000 1.027 81 R CA -0.310 55.770 56.100 -0.034 0.000 0.958 81 R CB 1.164 31.469 30.300 0.007 0.000 1.047 81 R HN 0.219 nan 8.270 nan 0.000 0.468 82 T N -0.266 114.269 114.554 -0.031 0.000 2.791 82 T HA 0.110 4.460 4.350 -0.000 0.000 0.323 82 T C -2.063 172.587 174.700 -0.084 0.000 1.082 82 T CA -0.934 61.140 62.100 -0.044 0.000 1.084 82 T CB -0.245 68.601 68.868 -0.038 0.000 0.992 82 T HN 0.398 nan 8.240 nan 0.000 0.547 83 P HA -0.161 nan 4.420 nan 0.000 0.024 83 P C -0.868 176.147 177.300 -0.476 0.000 0.593 83 P CA 0.564 63.506 63.100 -0.264 0.000 1.037 83 P CB -0.971 30.567 31.700 -0.270 0.000 1.893 84 F N 3.311 122.999 119.950 -0.436 0.000 2.427 84 F HA 0.438 4.965 4.527 -0.000 0.000 0.352 84 F C 0.147 175.648 175.800 -0.499 0.000 1.100 84 F CA -0.389 57.383 58.000 -0.379 0.000 1.191 84 F CB 0.345 39.226 39.000 -0.198 0.000 1.128 84 F HN -0.019 nan 8.300 nan 0.000 0.533 85 F N 4.421 123.987 119.950 -0.640 0.000 2.371 85 F HA 0.263 4.790 4.527 -0.000 0.000 0.363 85 F C 0.624 176.061 175.800 -0.605 0.000 1.122 85 F CA -0.546 57.172 58.000 -0.469 0.000 1.129 85 F CB 0.810 39.600 39.000 -0.350 0.000 1.173 85 F HN 0.334 nan 8.300 nan 0.000 0.489 86 T N 3.796 118.223 114.554 -0.212 0.000 2.832 86 T HA 0.340 4.690 4.350 -0.000 0.000 0.296 86 T C -0.073 174.565 174.700 -0.104 0.000 0.968 86 T CA -0.364 61.661 62.100 -0.125 0.000 1.107 86 T CB 0.929 69.685 68.868 -0.187 0.000 0.916 86 T HN 0.189 nan 8.240 nan 0.000 0.517 87 V N 3.575 123.472 119.914 -0.029 0.000 2.370 87 V HA 0.772 4.892 4.120 -0.000 0.000 0.283 87 V C 0.712 176.832 176.094 0.043 0.000 1.023 87 V CA -0.241 62.052 62.300 -0.012 0.000 0.857 87 V CB 1.276 33.047 31.823 -0.087 0.000 0.985 87 V HN 1.065 nan 8.190 nan 0.000 0.443 88 G N 3.871 112.725 108.800 0.089 0.000 2.975 88 G HA2 0.711 4.671 3.960 -0.000 0.000 0.291 88 G HA3 0.711 4.671 3.960 -0.000 0.000 0.291 88 G C -2.087 172.847 174.900 0.056 0.000 1.334 88 G CA -0.693 44.464 45.100 0.094 0.000 0.843 88 G HN 0.416 nan 8.290 nan 0.000 0.548 89 L N 0.874 122.128 121.223 0.051 0.000 2.356 89 L HA 0.450 4.790 4.340 -0.000 0.000 0.277 89 L C 0.386 177.275 176.870 0.031 0.000 0.996 89 L CA -0.788 54.071 54.840 0.032 0.000 0.822 89 L CB 1.395 43.468 42.059 0.025 0.000 1.256 89 L HN 0.718 nan 8.230 nan 0.000 0.413 90 N N 1.658 120.373 118.700 0.026 0.000 2.178 90 N HA -0.102 4.638 4.740 -0.000 0.000 0.217 90 N C 0.498 176.019 175.510 0.019 0.000 1.342 90 N CA 0.705 53.768 53.050 0.021 0.000 0.884 90 N CB 0.535 39.035 38.487 0.023 0.000 1.105 90 N HN 0.651 nan 8.380 nan 0.000 0.444 91 E N -0.358 119.851 120.200 0.015 0.000 2.463 91 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 91 E C -0.223 176.384 176.600 0.012 0.000 1.083 91 E CA 0.478 56.885 56.400 0.012 0.000 0.872 91 E CB 0.080 29.784 29.700 0.007 0.000 0.966 91 E HN 0.411 nan 8.360 nan 0.000 0.491 92 K N 0.556 120.964 120.400 0.014 0.000 3.413 92 K HA 0.109 4.429 4.320 -0.000 0.000 0.180 92 K C -0.766 175.845 176.600 0.017 0.000 1.038 92 K CA -0.292 56.004 56.287 0.014 0.000 0.864 92 K CB 0.721 33.229 32.500 0.013 0.000 0.739 92 K HN -0.163 nan 8.250 nan 0.000 0.477 93 K N 1.400 121.811 120.400 0.019 0.000 3.071 93 K HA -0.192 4.128 4.320 -0.000 0.000 0.262 93 K C -1.100 175.513 176.600 0.021 0.000 0.977 93 K CA 0.964 57.264 56.287 0.021 0.000 0.721 93 K CB -1.239 31.274 32.500 0.022 0.000 1.293 93 K HN 0.422 nan 8.250 nan 0.000 0.475 94 D N -0.304 120.108 120.400 0.020 0.000 2.256 94 D HA 0.330 4.970 4.640 -0.000 0.000 0.246 94 D C 0.791 177.101 176.300 0.018 0.000 1.042 94 D CA -0.279 53.734 54.000 0.020 0.000 0.841 94 D CB 1.413 42.226 40.800 0.022 0.000 1.223 94 D HN 0.244 nan 8.370 nan 0.000 0.470 95 G N 0.391 109.197 108.800 0.011 0.000 2.287 95 G HA2 0.316 4.276 3.960 -0.000 0.000 0.235 95 G HA3 0.316 4.276 3.960 -0.000 0.000 0.235 95 G C -0.266 174.644 174.900 0.016 0.000 1.258 95 G CA 0.100 45.198 45.100 -0.003 0.000 0.884 95 G HN 0.303 nan 8.290 nan 0.000 0.518 96 V N 3.081 123.013 119.914 0.029 0.000 2.817 96 V HA 0.557 4.677 4.120 -0.000 0.000 0.303 96 V C -1.069 175.107 176.094 0.137 0.000 1.151 96 V CA -0.593 61.753 62.300 0.077 0.000 0.929 96 V CB 2.363 34.230 31.823 0.073 0.000 1.030 96 V HN 0.692 nan 8.190 nan 0.000 0.427 97 V N 7.205 127.224 119.914 0.175 0.000 2.524 97 V HA 0.678 4.798 4.120 -0.000 0.000 0.297 97 V C -0.754 175.535 176.094 0.325 0.000 1.035 97 V CA -0.488 61.927 62.300 0.192 0.000 0.867 97 V CB 1.676 33.511 31.823 0.019 0.000 1.004 97 V HN 1.081 nan 8.190 nan 0.000 0.426 98 H N 1.932 121.116 119.070 0.191 0.000 2.931 98 H HA 0.883 5.439 4.556 -0.000 0.000 0.331 98 H C -0.987 174.526 175.328 0.309 0.000 1.273 98 H CA -0.932 55.284 56.048 0.280 0.000 1.171 98 H CB 2.310 32.224 29.762 0.254 0.000 1.898 98 H HN 0.462 nan 8.280 nan 0.000 0.562 99 T N 0.381 115.167 114.554 0.387 0.000 2.769 99 T HA 0.600 4.950 4.350 -0.000 0.000 0.306 99 T C -0.762 174.144 174.700 0.342 0.000 1.400 99 T CA -1.124 61.105 62.100 0.215 0.000 1.007 99 T CB 2.441 71.328 68.868 0.032 0.000 1.392 99 T HN 0.883 nan 8.240 nan 0.000 0.500 100 R N 0.286 120.915 120.500 0.216 0.000 2.707 100 R HA 0.899 5.239 4.340 -0.000 0.000 0.272 100 R C -1.806 174.610 176.300 0.194 0.000 1.011 100 R CA -1.077 55.095 56.100 0.120 0.000 0.893 100 R CB 1.597 31.864 30.300 -0.054 0.000 1.233 100 R HN 0.594 nan 8.270 nan 0.000 0.464 101 I N 1.288 121.913 120.570 0.092 0.000 2.710 101 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 101 I C -2.569 173.219 176.117 -0.548 0.000 1.318 101 I CA -2.472 58.726 61.300 -0.170 0.000 1.045 101 I CB 3.263 41.251 38.000 -0.020 0.000 1.307 101 I HN 0.503 nan 8.210 nan 0.000 0.424 102 P HA 0.076 nan 4.420 nan 0.000 0.269 102 P C 0.250 177.254 177.300 -0.493 0.000 1.209 102 P CA -0.293 62.071 63.100 -1.226 0.000 0.776 102 P CB 1.570 32.527 31.700 -1.239 0.000 0.876 103 L N 2.099 123.128 121.223 -0.322 0.000 2.270 103 L HA 0.076 4.416 4.340 -0.000 0.000 0.210 103 L C 1.235 178.050 176.870 -0.092 0.000 1.104 103 L CA 0.596 55.363 54.840 -0.122 0.000 0.804 103 L CB -0.813 41.217 42.059 -0.047 0.000 0.937 103 L HN 0.305 nan 8.230 nan 0.000 0.450 104 L N 1.338 122.485 121.223 -0.126 0.000 2.615 104 L HA -0.050 4.290 4.340 -0.000 0.000 0.271 104 L C 1.080 177.908 176.870 -0.070 0.000 1.183 104 L CA 0.818 55.611 54.840 -0.078 0.000 0.933 104 L CB -0.959 41.052 42.059 -0.080 0.000 1.199 104 L HN 0.533 nan 8.230 nan 0.000 0.487 105 N N 2.825 121.503 118.700 -0.036 0.000 2.754 105 N HA -0.249 4.491 4.740 -0.000 0.000 0.248 105 N C -0.932 174.561 175.510 -0.028 0.000 1.093 105 N CA 0.545 53.579 53.050 -0.027 0.000 0.699 105 N CB -0.555 37.914 38.487 -0.031 0.000 1.016 105 N HN 0.520 nan 8.380 nan 0.000 0.552 106 L N 1.319 122.530 121.223 -0.020 0.000 2.342 106 L HA 0.482 4.822 4.340 -0.000 0.000 0.276 106 L C -0.285 176.598 176.870 0.023 0.000 0.997 106 L CA -0.489 54.348 54.840 -0.006 0.000 0.838 106 L CB 1.458 43.507 42.059 -0.016 0.000 1.224 106 L HN 0.055 nan 8.230 nan 0.000 0.416 107 D N 1.756 122.168 120.400 0.020 0.000 2.358 107 D HA 0.124 4.764 4.640 -0.000 0.000 0.244 107 D C 1.268 177.587 176.300 0.033 0.000 1.163 107 D CA 0.161 54.175 54.000 0.023 0.000 0.945 107 D CB 1.054 41.860 40.800 0.010 0.000 1.152 107 D HN 0.660 nan 8.370 nan 0.000 0.451 108 N N 1.494 120.206 118.700 0.021 0.000 2.289 108 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 108 N C 1.604 177.113 175.510 -0.001 0.000 1.016 108 N CA 0.872 53.926 53.050 0.007 0.000 0.872 108 N CB -0.388 38.079 38.487 -0.034 0.000 0.973 108 N HN 0.230 nan 8.380 nan 0.000 0.433 109 V N 1.047 120.959 119.914 -0.004 0.000 2.343 109 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 109 V C 1.724 177.820 176.094 0.004 0.000 1.051 109 V CA 1.370 63.666 62.300 -0.007 0.000 1.036 109 V CB -0.667 31.152 31.823 -0.007 0.000 0.654 109 V HN 0.424 nan 8.190 nan 0.000 0.451 113 R N 0.843 121.351 120.500 0.013 0.000 2.094 113 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 113 R C 2.095 178.396 176.300 0.002 0.000 1.137 113 R CA 2.173 58.281 56.100 0.013 0.000 0.943 113 R CB -0.569 29.737 30.300 0.010 0.000 0.850 113 R HN -0.024 nan 8.270 nan 0.000 0.433 114 V N 1.109 121.004 119.914 -0.032 0.000 2.282 114 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 114 V C 2.012 177.983 176.094 -0.204 0.000 1.057 114 V CA 2.060 64.314 62.300 -0.076 0.000 1.032 114 V CB -0.642 31.059 31.823 -0.204 0.000 0.645 114 V HN 0.226 nan 8.190 nan 0.000 0.447 115 F N 1.096 120.737 119.950 -0.515 0.000 2.026 115 F HA -0.204 4.322 4.527 -0.000 0.000 0.296 115 F C 2.639 178.272 175.800 -0.279 0.000 1.133 115 F CA 2.253 59.955 58.000 -0.496 0.000 1.188 115 F CB -0.325 38.479 39.000 -0.326 0.000 0.968 115 F HN 0.087 nan 8.300 nan 0.000 0.476 116 E N 0.761 121.031 120.200 0.117 0.000 2.065 116 E HA -0.307 4.043 4.350 -0.000 0.000 0.201 116 E C 2.375 178.885 176.600 -0.151 0.000 1.016 116 E CA 1.409 57.821 56.400 0.020 0.000 0.818 116 E CB -1.145 28.600 29.700 0.075 0.000 0.749 116 E HN 0.532 nan 8.360 nan 0.000 0.453 117 A N 1.450 124.192 122.820 -0.131 0.000 1.892 117 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 117 A C 2.276 179.552 177.584 -0.514 0.000 1.188 117 A CA 1.816 53.733 52.037 -0.199 0.000 0.631 117 A CB -0.751 18.245 19.000 -0.008 0.000 0.822 117 A HN 0.269 nan 8.150 nan 0.000 0.447 118 L N -0.465 120.380 121.223 -0.630 0.000 2.042 118 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 118 L C 2.246 178.765 176.870 -0.586 0.000 1.076 118 L CA 1.600 55.919 54.840 -0.869 0.000 0.749 118 L CB -0.592 41.167 42.059 -0.500 0.000 0.893 118 L HN 0.444 nan 8.230 nan 0.000 0.432 119 L N -0.473 120.448 121.223 -0.502 0.000 1.955 119 L HA -0.282 4.058 4.340 -0.000 0.000 0.213 119 L C 2.457 179.171 176.870 -0.260 0.000 1.072 119 L CA 1.885 56.506 54.840 -0.366 0.000 0.755 119 L CB -0.658 41.225 42.059 -0.294 0.000 0.888 119 L HN 0.428 nan 8.230 nan 0.000 0.432 120 N N 0.089 118.653 118.700 -0.225 0.000 2.060 120 N HA -0.271 4.469 4.740 -0.000 0.000 0.195 120 N C 1.748 177.138 175.510 -0.199 0.000 1.028 120 N CA 1.692 54.640 53.050 -0.170 0.000 0.861 120 N CB -0.575 37.826 38.487 -0.144 0.000 1.029 120 N HN 0.228 nan 8.380 nan 0.000 0.428 121 L N 1.467 122.504 121.223 -0.309 0.000 2.042 121 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 121 L C 2.155 178.888 176.870 -0.229 0.000 1.076 121 L CA 1.563 56.218 54.840 -0.309 0.000 0.749 121 L CB -0.638 41.106 42.059 -0.524 0.000 0.893 121 L HN 0.013 nan 8.230 nan 0.000 0.432 122 S N -0.137 115.418 115.700 -0.241 0.000 2.382 122 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 122 S C 1.869 176.410 174.600 -0.098 0.000 1.027 122 S CA 0.941 59.046 58.200 -0.158 0.000 0.991 122 S CB -1.033 62.074 63.200 -0.155 0.000 0.823 122 S HN 0.724 nan 8.310 nan 0.000 0.469 123 G N 1.907 110.647 108.800 -0.100 0.000 2.552 123 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 123 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 123 G C 1.181 176.062 174.900 -0.031 0.000 1.240 123 G CA 0.830 45.897 45.100 -0.056 0.000 0.796 123 G HN 0.533 nan 8.290 nan 0.000 0.568 124 E N -0.099 120.077 120.200 -0.041 0.000 2.086 124 E HA -0.168 4.182 4.350 -0.000 0.000 0.200 124 E C 2.669 179.295 176.600 0.043 0.000 1.012 124 E CA 1.369 57.764 56.400 -0.008 0.000 0.812 124 E CB -0.320 29.365 29.700 -0.025 0.000 0.743 124 E HN 0.289 nan 8.360 nan 0.000 0.453 125 V N 1.150 121.074 119.914 0.018 0.000 2.427 125 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 125 V C 2.329 178.497 176.094 0.123 0.000 1.051 125 V CA 1.720 64.058 62.300 0.063 0.000 1.048 125 V CB -0.365 31.404 31.823 -0.090 0.000 0.666 125 V HN 0.186 nan 8.190 nan 0.000 0.456 126 K N 0.513 120.944 120.400 0.051 0.000 2.025 126 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 126 K C 1.361 178.013 176.600 0.087 0.000 1.049 126 K CA 1.192 57.515 56.287 0.060 0.000 0.933 126 K CB -0.050 32.461 32.500 0.019 0.000 0.714 126 K HN 0.287 nan 8.250 nan 0.000 0.438 127 K N 0.674 121.111 120.400 0.062 0.000 3.216 127 K HA 0.026 4.346 4.320 -0.000 0.000 0.277 127 K C -0.154 176.475 176.600 0.048 0.000 1.246 127 K CA 0.191 56.505 56.287 0.045 0.000 1.227 127 K CB 0.531 33.043 32.500 0.020 0.000 1.487 127 K HN 0.202 nan 8.250 nan 0.000 0.341 128 T N -1.454 113.156 114.554 0.093 0.000 3.680 128 T HA 0.077 4.426 4.350 -0.000 0.000 0.299 128 T C 0.595 175.229 174.700 -0.110 0.000 0.922 128 T CA -0.129 61.966 62.100 -0.007 0.000 1.100 128 T CB -0.087 68.812 68.868 0.053 0.000 1.149 128 T HN 0.132 nan 8.240 nan 0.000 0.507 129 F N 1.763 121.710 119.950 -0.005 0.000 2.717 129 F HA 0.605 5.132 4.527 -0.000 0.000 0.297 129 F C 1.552 177.353 175.800 0.002 0.000 1.113 129 F CA 0.470 58.470 58.000 0.000 0.000 1.319 129 F CB 0.541 39.542 39.000 0.002 0.000 1.097 129 F HN 0.461 nan 8.300 nan 0.000 0.595 130 G N 0.000 108.913 108.800 0.189 0.000 5.446 130 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 130 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 130 G CA 0.000 45.163 45.100 0.105 0.000 0.502 130 G HN 0.000 nan 8.290 nan 0.000 0.925