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 2j4t_1_A DATA FIRST_RESID 2 DATA SEQUENCE NERYEKFLRQ HYDAKPQGRD DRYcESMMKE RKLTSPcKDV NTFIHGTKKN DATA SEQUENCE IRAIcGKKGS PYGENFRISN SPFQITTcTH SRGSPWPPcG YRAFKDFRYI DATA SEQUENCE VIAcEDGWPV HFDESFISP 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.460 175.510 -0.084 0.000 1.280 2 N CA 0.000 52.915 53.050 -0.226 0.000 0.885 2 N CB 0.000 38.166 38.487 -0.535 0.000 1.341 3 E N 2.473 122.643 120.200 -0.049 0.000 2.106 3 E HA 0.068 4.410 4.350 -0.013 0.000 0.192 3 E C 1.347 177.964 176.600 0.030 0.000 0.984 3 E CA 1.536 57.931 56.400 -0.009 0.000 0.806 3 E CB 0.244 29.939 29.700 -0.010 0.000 0.750 3 E HN 0.560 nan 8.360 nan 0.000 0.458 4 R N -0.965 119.557 120.500 0.037 0.000 2.096 4 R HA -0.170 4.162 4.340 -0.013 0.000 0.235 4 R C 2.217 178.621 176.300 0.174 0.000 1.127 4 R CA 1.463 57.615 56.100 0.087 0.000 0.968 4 R CB -0.532 29.808 30.300 0.066 0.000 0.861 4 R HN 0.293 nan 8.270 nan 0.000 0.440 5 Y N 2.186 122.486 120.300 -0.000 0.000 2.242 5 Y HA -0.166 4.376 4.550 -0.013 0.000 0.291 5 Y C 2.008 177.996 175.900 0.146 0.000 1.137 5 Y CA 1.324 59.465 58.100 0.068 0.000 1.181 5 Y CB -0.034 38.378 38.460 -0.081 0.000 0.989 5 Y HN -0.043 nan 8.280 nan 0.000 0.527 6 E N 0.723 120.921 120.200 -0.003 0.000 2.051 6 E HA -0.207 4.136 4.350 -0.013 0.000 0.192 6 E C 2.045 178.633 176.600 -0.021 0.000 0.991 6 E CA 1.558 57.912 56.400 -0.077 0.000 0.799 6 E CB -0.316 29.368 29.700 -0.027 0.000 0.748 6 E HN 0.552 nan 8.360 nan 0.000 0.449 7 K N 0.103 120.530 120.400 0.046 0.000 2.097 7 K HA -0.137 4.175 4.320 -0.013 0.000 0.206 7 K C 2.096 178.751 176.600 0.092 0.000 1.049 7 K CA 1.094 57.416 56.287 0.059 0.000 0.933 7 K CB -0.323 32.228 32.500 0.084 0.000 0.717 7 K HN 0.049 nan 8.250 nan 0.000 0.442 8 F N 1.987 121.952 119.950 0.025 0.000 2.102 8 F HA -0.161 4.358 4.527 -0.013 0.000 0.298 8 F C 1.741 177.566 175.800 0.042 0.000 1.105 8 F CA 1.352 59.409 58.000 0.094 0.000 1.239 8 F CB -0.228 38.849 39.000 0.128 0.000 0.991 8 F HN -0.134 nan 8.300 nan 0.000 0.474 9 L N -0.003 121.156 121.223 -0.108 0.000 2.083 9 L HA -0.191 4.142 4.340 -0.013 0.000 0.209 9 L C 2.749 179.586 176.870 -0.054 0.000 1.083 9 L CA 1.556 56.310 54.840 -0.142 0.000 0.752 9 L CB -0.821 41.138 42.059 -0.168 0.000 0.899 9 L HN 0.131 nan 8.230 nan 0.000 0.433 10 R N 0.294 120.757 120.500 -0.061 0.000 2.073 10 R HA -0.186 4.147 4.340 -0.013 0.000 0.234 10 R C 2.257 178.516 176.300 -0.069 0.000 1.134 10 R CA 1.707 57.786 56.100 -0.036 0.000 0.952 10 R CB -0.099 30.178 30.300 -0.037 0.000 0.850 10 R HN 0.453 nan 8.270 nan 0.000 0.433 11 Q N -1.490 118.175 119.800 -0.225 0.000 2.245 11 Q HA -0.077 4.255 4.340 -0.013 0.000 0.201 11 Q C 0.672 176.105 176.000 -0.945 0.000 0.955 11 Q CA 0.823 56.314 55.803 -0.519 0.000 0.870 11 Q CB 0.398 28.761 28.738 -0.624 0.000 0.945 11 Q HN 0.549 nan 8.270 nan 0.000 0.461 12 H N -2.288 116.495 119.070 -0.479 0.000 2.916 12 H HA 0.156 4.705 4.556 -0.012 0.000 0.262 12 H C -1.076 174.088 175.328 -0.274 0.000 1.178 12 H CA -0.074 55.581 56.048 -0.654 0.000 1.090 12 H CB 0.590 29.744 29.762 -1.012 0.000 1.657 12 H HN 0.073 nan 8.280 nan 0.000 0.601 13 Y N 1.350 121.617 120.300 -0.055 0.000 2.425 13 Y HA 0.424 4.966 4.550 -0.013 0.000 0.344 13 Y C -1.367 174.605 175.900 0.119 0.000 0.969 13 Y CA -1.272 56.842 58.100 0.023 0.000 1.052 13 Y CB 1.822 40.250 38.460 -0.053 0.000 1.215 13 Y HN -0.059 nan 8.280 nan 0.000 0.451 14 D N 4.029 124.047 120.400 -0.637 0.000 2.318 14 D HA 0.420 5.052 4.640 -0.013 0.000 0.233 14 D C 0.185 176.177 176.300 -0.513 0.000 1.348 14 D CA 0.370 54.066 54.000 -0.508 0.000 0.983 14 D CB 1.093 41.804 40.800 -0.148 0.000 1.416 14 D HN 0.726 nan 8.370 nan 0.000 0.558 15 A N 4.172 126.510 122.820 -0.805 0.000 1.859 15 A HA -0.139 4.174 4.320 -0.013 0.000 0.217 15 A C 0.821 178.341 177.584 -0.106 0.000 1.198 15 A CA 1.407 53.267 52.037 -0.296 0.000 0.629 15 A CB -0.243 18.732 19.000 -0.041 0.000 0.830 15 A HN 0.508 nan 8.150 nan 0.000 0.446 16 K N 0.299 120.625 120.400 -0.124 0.000 2.527 16 K HA 0.488 4.801 4.320 -0.013 0.000 0.240 16 K C -3.111 173.393 176.600 -0.159 0.000 0.989 16 K CA -1.869 54.343 56.287 -0.125 0.000 0.985 16 K CB 1.757 34.211 32.500 -0.076 0.000 1.221 16 K HN 0.202 nan 8.250 nan 0.000 0.458 17 P HA 0.175 nan 4.420 nan 0.000 0.279 17 P C -1.071 176.066 177.300 -0.272 0.000 1.276 17 P CA -0.548 62.374 63.100 -0.297 0.000 0.801 17 P CB 1.015 32.298 31.700 -0.694 0.000 1.127 18 Q N -1.512 118.150 119.800 -0.230 0.000 2.271 18 Q HA 0.501 4.833 4.340 -0.013 0.000 0.268 18 Q C 0.473 176.373 176.000 -0.166 0.000 1.021 18 Q CA 0.500 56.207 55.803 -0.159 0.000 0.802 18 Q CB 1.293 29.996 28.738 -0.059 0.000 1.282 18 Q HN 0.803 nan 8.270 nan 0.000 0.431 19 G N 2.724 111.419 108.800 -0.174 0.000 2.498 19 G HA2 -0.394 3.559 3.960 -0.013 0.000 0.229 19 G HA3 -0.394 3.559 3.960 -0.013 0.000 0.229 19 G C 0.157 174.936 174.900 -0.201 0.000 1.156 19 G CA 0.201 45.225 45.100 -0.127 0.000 0.680 19 G HN 0.657 nan 8.290 nan 0.000 0.512 20 R N 1.040 121.262 120.500 -0.462 0.000 3.484 20 R HA -0.225 4.107 4.340 -0.013 0.000 0.260 20 R C 0.371 176.599 176.300 -0.120 0.000 1.053 20 R CA 1.637 57.422 56.100 -0.524 0.000 0.703 20 R CB -1.843 28.203 30.300 -0.424 0.000 1.089 20 R HN 0.890 nan 8.270 nan 0.000 0.459 21 D N -2.070 118.343 120.400 0.022 0.000 2.627 21 D HA 0.213 4.845 4.640 -0.013 0.000 0.259 21 D C 0.546 176.947 176.300 0.168 0.000 1.164 21 D CA -0.746 53.305 54.000 0.084 0.000 1.087 21 D CB 0.147 40.979 40.800 0.054 0.000 1.217 21 D HN -0.251 nan 8.370 nan 0.000 0.630 22 D N -1.007 119.477 120.400 0.140 0.000 2.123 22 D HA -0.133 4.499 4.640 -0.013 0.000 0.196 22 D C 1.829 178.218 176.300 0.149 0.000 0.992 22 D CA 1.175 55.267 54.000 0.154 0.000 0.833 22 D CB -0.125 40.746 40.800 0.118 0.000 0.954 22 D HN 0.334 nan 8.370 nan 0.000 0.455 23 R N -0.920 119.651 120.500 0.119 0.000 2.152 23 R HA -0.161 4.171 4.340 -0.013 0.000 0.232 23 R C 2.145 178.499 176.300 0.089 0.000 1.117 23 R CA 0.753 56.907 56.100 0.091 0.000 0.981 23 R CB -0.245 30.095 30.300 0.067 0.000 0.870 23 R HN 0.277 nan 8.270 nan 0.000 0.451 24 Y N -0.289 120.009 120.300 -0.004 0.000 2.242 24 Y HA -0.260 4.282 4.550 -0.013 0.000 0.291 24 Y C 2.104 177.971 175.900 -0.054 0.000 1.137 24 Y CA 1.433 59.506 58.100 -0.045 0.000 1.181 24 Y CB -0.436 37.993 38.460 -0.052 0.000 0.989 24 Y HN 0.071 nan 8.280 nan 0.000 0.527 25 c N 0.807 119.409 118.600 0.003 0.000 2.453 25 c HA -0.132 4.430 4.570 -0.013 0.000 0.277 25 c C 2.550 176.555 174.090 -0.143 0.000 1.262 25 c CA 1.449 57.728 56.329 -0.083 0.000 1.718 25 c CB -0.912 41.673 42.510 0.124 0.000 2.031 25 c HN 0.623 nan 8.230 nan 0.000 0.480 26 E N 0.637 120.852 120.200 0.025 0.000 2.077 26 E HA -0.155 4.187 4.350 -0.013 0.000 0.193 26 E C 2.260 178.844 176.600 -0.028 0.000 0.989 26 E CA 1.525 57.981 56.400 0.094 0.000 0.800 26 E CB -0.196 29.593 29.700 0.149 0.000 0.746 26 E HN 0.552 nan 8.360 nan 0.000 0.452 27 S N 0.511 116.153 115.700 -0.097 0.000 2.355 27 S HA -0.102 4.360 4.470 -0.013 0.000 0.222 27 S C 1.941 176.405 174.600 -0.226 0.000 1.031 27 S CA 0.851 58.970 58.200 -0.135 0.000 0.993 27 S CB -0.033 63.085 63.200 -0.137 0.000 0.859 27 S HN 0.185 nan 8.310 nan 0.000 0.453 28 M N 1.025 120.383 119.600 -0.403 0.000 2.067 28 M HA 0.015 4.488 4.480 -0.013 0.000 0.260 28 M C 2.094 178.243 176.300 -0.252 0.000 1.069 28 M CA 1.396 56.394 55.300 -0.504 0.000 1.117 28 M CB -1.203 30.800 32.600 -0.995 0.000 1.334 28 M HN 0.290 nan 8.290 nan 0.000 0.407 29 M N -0.202 119.275 119.600 -0.205 0.000 2.149 29 M HA -0.199 4.273 4.480 -0.013 0.000 0.261 29 M C 2.060 178.314 176.300 -0.077 0.000 1.064 29 M CA 1.547 56.756 55.300 -0.152 0.000 1.102 29 M CB -1.390 30.972 32.600 -0.397 0.000 1.369 29 M HN 0.287 nan 8.290 nan 0.000 0.408 30 K N 0.431 120.793 120.400 -0.064 0.000 2.031 30 K HA -0.166 4.146 4.320 -0.013 0.000 0.205 30 K C 1.988 178.560 176.600 -0.048 0.000 1.049 30 K CA 1.394 57.664 56.287 -0.029 0.000 0.939 30 K CB -0.058 32.433 32.500 -0.014 0.000 0.717 30 K HN 0.345 nan 8.250 nan 0.000 0.438 31 E N 0.123 120.273 120.200 -0.083 0.000 2.110 31 E HA -0.169 4.173 4.350 -0.013 0.000 0.193 31 E C 1.276 177.836 176.600 -0.068 0.000 0.988 31 E CA 0.840 57.190 56.400 -0.084 0.000 0.804 31 E CB 0.235 29.859 29.700 -0.127 0.000 0.745 31 E HN 0.142 nan 8.360 nan 0.000 0.458 32 R N 0.659 121.122 120.500 -0.063 0.000 2.320 32 R HA 0.091 4.423 4.340 -0.013 0.000 0.211 32 R C 0.071 176.352 176.300 -0.032 0.000 0.931 32 R CA 0.153 56.233 56.100 -0.034 0.000 1.071 32 R CB -0.187 30.125 30.300 0.020 0.000 1.025 32 R HN 0.167 nan 8.270 nan 0.000 0.495 33 K N 0.683 121.064 120.400 -0.031 0.000 3.162 33 K HA -0.111 4.201 4.320 -0.013 0.000 0.268 33 K C -0.152 176.433 176.600 -0.024 0.000 1.062 33 K CA 0.247 56.521 56.287 -0.023 0.000 0.769 33 K CB -0.841 31.647 32.500 -0.020 0.000 1.274 33 K HN 0.017 nan 8.250 nan 0.000 0.478 34 L N 0.440 121.646 121.223 -0.028 0.000 3.017 34 L HA 0.085 4.417 4.340 -0.013 0.000 0.255 34 L C 1.623 178.500 176.870 0.012 0.000 1.247 34 L CA 1.077 55.899 54.840 -0.030 0.000 1.038 34 L CB -0.098 41.914 42.059 -0.078 0.000 1.380 34 L HN 0.401 nan 8.230 nan 0.000 0.548 35 T N -4.384 110.185 114.554 0.025 0.000 3.092 35 T HA 0.117 4.460 4.350 -0.013 0.000 0.258 35 T C 0.730 175.442 174.700 0.020 0.000 1.031 35 T CA -0.057 62.075 62.100 0.054 0.000 0.925 35 T CB 0.028 68.942 68.868 0.077 0.000 1.036 35 T HN 0.202 nan 8.240 nan 0.000 0.544 36 S N 2.274 117.978 115.700 0.007 0.000 2.399 36 S HA 0.593 5.056 4.470 -0.013 0.000 0.215 36 S C -2.095 172.503 174.600 -0.004 0.000 1.456 36 S CA -1.045 57.155 58.200 0.000 0.000 1.199 36 S CB 0.631 63.832 63.200 0.002 0.000 1.063 36 S HN 0.389 nan 8.310 nan 0.000 0.476 37 P HA 0.454 nan 4.420 nan 0.000 0.282 37 P C -0.373 176.905 177.300 -0.037 0.000 1.287 37 P CA -0.657 62.428 63.100 -0.025 0.000 0.792 37 P CB 0.440 32.121 31.700 -0.031 0.000 1.163 38 c N 0.601 119.146 118.600 -0.091 0.000 2.592 38 c HA 0.106 4.668 4.570 -0.013 0.000 0.408 38 c C 1.160 175.187 174.090 -0.105 0.000 1.436 38 c CA -0.275 55.980 56.329 -0.124 0.000 1.595 38 c CB -1.814 40.407 42.510 -0.482 0.000 2.487 38 c HN 0.475 nan 8.230 nan 0.000 0.610 39 K N 2.216 122.643 120.400 0.044 0.000 2.326 39 K HA 0.021 4.333 4.320 -0.013 0.000 0.275 39 K C 0.923 177.587 176.600 0.106 0.000 1.018 39 K CA -0.035 56.281 56.287 0.049 0.000 0.962 39 K CB 0.504 33.023 32.500 0.033 0.000 0.953 39 K HN 0.749 nan 8.250 nan 0.000 0.475 40 D N 2.094 122.542 120.400 0.080 0.000 2.084 40 D HA -0.084 4.548 4.640 -0.013 0.000 0.196 40 D C -0.332 176.104 176.300 0.227 0.000 0.985 40 D CA 1.077 55.159 54.000 0.137 0.000 0.826 40 D CB 0.422 41.284 40.800 0.103 0.000 0.978 40 D HN 0.166 nan 8.370 nan 0.000 0.456 41 V N -0.137 119.881 119.914 0.174 0.000 2.841 41 V HA 0.468 4.580 4.120 -0.013 0.000 0.310 41 V C -1.045 175.111 176.094 0.104 0.000 1.090 41 V CA -1.017 61.384 62.300 0.168 0.000 0.930 41 V CB 1.847 33.758 31.823 0.147 0.000 1.014 41 V HN 0.229 nan 8.190 nan 0.000 0.425 42 N N 0.974 119.695 118.700 0.034 0.000 2.406 42 N HA 0.577 5.310 4.740 -0.013 0.000 0.283 42 N C -1.243 174.132 175.510 -0.225 0.000 1.074 42 N CA -0.226 52.748 53.050 -0.126 0.000 0.916 42 N CB 2.256 40.555 38.487 -0.314 0.000 1.639 42 N HN 0.661 nan 8.380 nan 0.000 0.485 43 T N 2.754 117.154 114.554 -0.257 0.000 2.823 43 T HA 0.504 4.846 4.350 -0.013 0.000 0.279 43 T C -0.988 173.356 174.700 -0.592 0.000 0.998 43 T CA -0.165 61.739 62.100 -0.326 0.000 0.994 43 T CB 0.298 69.021 68.868 -0.240 0.000 0.960 43 T HN 0.242 nan 8.240 nan 0.000 0.448 44 F N 2.182 122.002 119.950 -0.217 0.000 2.443 44 F HA 0.578 5.098 4.527 -0.012 0.000 0.335 44 F C 0.363 175.878 175.800 -0.474 0.000 1.104 44 F CA -1.174 56.660 58.000 -0.278 0.000 1.013 44 F CB 0.903 39.839 39.000 -0.107 0.000 1.136 44 F HN 0.329 nan 8.300 nan 0.000 0.470 45 I N 3.867 124.304 120.570 -0.222 0.000 2.392 45 I HA 0.300 4.463 4.170 -0.013 0.000 0.295 45 I C -0.148 175.896 176.117 -0.122 0.000 0.985 45 I CA -0.690 60.498 61.300 -0.187 0.000 1.221 45 I CB 1.007 39.009 38.000 0.003 0.000 1.366 45 I HN 0.489 nan 8.210 nan 0.000 0.467 46 H N 3.230 122.430 119.070 0.217 0.000 2.615 46 H HA 0.781 5.329 4.556 -0.012 0.000 0.346 46 H C 0.531 176.020 175.328 0.268 0.000 1.200 46 H CA -0.243 55.894 56.048 0.147 0.000 1.264 46 H CB 1.627 31.433 29.762 0.074 0.000 1.699 46 H HN 0.839 nan 8.280 nan 0.000 0.567 47 G N 0.071 109.076 108.800 0.342 0.000 2.418 47 G HA2 -0.152 3.800 3.960 -0.013 0.000 0.206 47 G HA3 -0.152 3.800 3.960 -0.013 0.000 0.206 47 G C -0.171 174.960 174.900 0.384 0.000 1.202 47 G CA -0.224 45.058 45.100 0.303 0.000 1.061 47 G HN 0.902 nan 8.290 nan 0.000 0.563 48 T N -1.855 112.906 114.554 0.345 0.000 2.936 48 T HA 0.732 5.074 4.350 -0.013 0.000 0.282 48 T C 1.025 175.890 174.700 0.274 0.000 1.003 48 T CA 0.282 62.576 62.100 0.324 0.000 1.005 48 T CB 2.047 71.034 68.868 0.198 0.000 1.097 48 T HN 0.644 nan 8.240 nan 0.000 0.532 49 K N -0.091 120.374 120.400 0.109 0.000 2.243 49 K HA 0.170 4.483 4.320 -0.013 0.000 0.201 49 K C 2.219 178.886 176.600 0.112 0.000 1.051 49 K CA 0.528 56.797 56.287 -0.028 0.000 0.970 49 K CB 0.023 32.456 32.500 -0.112 0.000 0.755 49 K HN 0.517 nan 8.250 nan 0.000 0.465 50 K N 0.649 121.119 120.400 0.118 0.000 2.147 50 K HA -0.047 4.265 4.320 -0.013 0.000 0.205 50 K C 1.376 178.039 176.600 0.105 0.000 1.049 50 K CA 1.081 57.422 56.287 0.089 0.000 0.936 50 K CB -0.010 32.533 32.500 0.072 0.000 0.722 50 K HN 0.110 nan 8.250 nan 0.000 0.446 51 N N 0.804 119.606 118.700 0.171 0.000 2.409 51 N HA -0.025 4.708 4.740 -0.013 0.000 0.179 51 N C 1.672 177.395 175.510 0.355 0.000 1.032 51 N CA 0.830 54.026 53.050 0.243 0.000 0.898 51 N CB 0.080 38.715 38.487 0.247 0.000 0.971 51 N HN 0.213 nan 8.380 nan 0.000 0.441 52 I N 0.922 121.664 120.570 0.286 0.000 2.333 52 I HA -0.141 4.021 4.170 -0.013 0.000 0.246 52 I C 2.787 178.950 176.117 0.076 0.000 1.106 52 I CA 0.853 62.255 61.300 0.170 0.000 1.411 52 I CB -0.194 37.932 38.000 0.209 0.000 1.082 52 I HN 0.094 nan 8.210 nan 0.000 0.420 53 R N 1.139 121.676 120.500 0.063 0.000 2.148 53 R HA 0.133 4.465 4.340 -0.013 0.000 0.223 53 R C 2.285 178.522 176.300 -0.104 0.000 1.088 53 R CA 1.206 57.263 56.100 -0.072 0.000 0.985 53 R CB -1.545 28.656 30.300 -0.164 0.000 0.880 53 R HN 0.473 nan 8.270 nan 0.000 0.451 54 A N 1.085 123.891 122.820 -0.023 0.000 2.070 54 A HA 0.030 4.342 4.320 -0.013 0.000 0.220 54 A C 2.257 179.836 177.584 -0.009 0.000 1.159 54 A CA 1.305 53.330 52.037 -0.020 0.000 0.656 54 A CB -0.428 18.595 19.000 0.038 0.000 0.800 54 A HN 0.545 nan 8.150 nan 0.000 0.453 55 I N -0.831 119.745 120.570 0.009 0.000 2.614 55 I HA -0.257 3.905 4.170 -0.013 0.000 0.258 55 I C 1.695 177.777 176.117 -0.058 0.000 1.189 55 I CA 0.619 61.916 61.300 -0.005 0.000 1.462 55 I CB -0.390 37.590 38.000 -0.034 0.000 1.092 55 I HN 0.339 nan 8.210 nan 0.000 0.442 56 c N 0.815 119.354 118.600 -0.101 0.000 2.562 56 c HA 0.223 4.785 4.570 -0.013 0.000 0.266 56 c C 1.711 175.727 174.090 -0.123 0.000 1.382 56 c CA 0.160 56.410 56.329 -0.132 0.000 1.742 56 c CB -1.564 40.827 42.510 -0.197 0.000 1.812 56 c HN 0.606 nan 8.230 nan 0.000 0.559 57 G N -0.287 108.451 108.800 -0.102 0.000 3.175 57 G HA2 0.279 4.232 3.960 -0.013 0.000 0.153 57 G HA3 0.279 4.232 3.960 -0.013 0.000 0.153 57 G C 0.764 175.635 174.900 -0.050 0.000 1.216 57 G CA -0.149 44.898 45.100 -0.089 0.000 0.943 57 G HN 0.030 nan 8.290 nan 0.000 0.611 58 K N 0.336 120.712 120.400 -0.040 0.000 2.074 58 K HA -0.088 4.224 4.320 -0.013 0.000 0.209 58 K C 1.665 178.265 176.600 -0.000 0.000 1.048 58 K CA 0.977 57.252 56.287 -0.019 0.000 0.926 58 K CB -0.247 32.243 32.500 -0.017 0.000 0.713 58 K HN 0.284 nan 8.250 nan 0.000 0.444 59 K N 1.141 121.548 120.400 0.011 0.000 2.878 59 K HA 0.060 4.372 4.320 -0.013 0.000 0.242 59 K C 0.562 177.196 176.600 0.056 0.000 0.985 59 K CA -0.158 56.155 56.287 0.043 0.000 1.168 59 K CB -0.002 32.537 32.500 0.065 0.000 0.993 59 K HN 0.167 nan 8.250 nan 0.000 0.476 60 G N -0.859 107.956 108.800 0.026 0.000 2.682 60 G HA2 0.480 4.432 3.960 -0.013 0.000 0.290 60 G HA3 0.480 4.432 3.960 -0.013 0.000 0.290 60 G C -1.276 173.627 174.900 0.005 0.000 1.425 60 G CA -0.443 44.667 45.100 0.017 0.000 0.807 60 G HN 0.036 nan 8.290 nan 0.000 0.482 61 S N 0.615 116.315 115.700 0.001 0.000 2.564 61 S HA 0.732 5.194 4.470 -0.013 0.000 0.274 61 S C -2.953 171.662 174.600 0.025 0.000 1.124 61 S CA -0.869 57.336 58.200 0.008 0.000 0.869 61 S CB 2.916 66.122 63.200 0.011 0.000 1.105 61 S HN 0.643 nan 8.310 nan 0.000 0.472 62 P HA 0.139 nan 4.420 nan 0.000 0.271 62 P C -1.437 175.930 177.300 0.111 0.000 1.216 62 P CA -0.078 63.051 63.100 0.050 0.000 0.771 62 P CB 0.242 31.954 31.700 0.019 0.000 0.864 63 Y N 3.252 123.537 120.300 -0.024 0.000 2.658 63 Y HA 0.480 5.030 4.550 -0.000 0.000 0.362 63 Y C 0.523 176.425 175.900 0.003 0.000 1.017 63 Y CA 0.509 58.579 58.100 -0.050 0.000 1.134 63 Y CB 0.199 38.575 38.460 -0.140 0.000 1.144 63 Y HN 0.910 nan 8.280 nan 0.000 0.655 64 G N 2.079 110.781 108.800 -0.164 0.000 2.526 64 G HA2 -0.206 3.746 3.960 -0.013 0.000 0.250 64 G HA3 -0.206 3.746 3.960 -0.013 0.000 0.250 64 G C 0.436 175.332 174.900 -0.006 0.000 1.289 64 G CA -0.092 44.929 45.100 -0.131 0.000 0.947 64 G HN 0.386 nan 8.290 nan 0.000 0.517 65 E N 0.074 120.287 120.200 0.022 0.000 2.170 65 E HA -0.011 4.331 4.350 -0.013 0.000 0.191 65 E C 1.906 178.523 176.600 0.028 0.000 0.981 65 E CA 1.316 57.729 56.400 0.021 0.000 0.830 65 E CB 0.022 29.729 29.700 0.010 0.000 0.775 65 E HN 0.417 nan 8.360 nan 0.000 0.470 66 N N -0.968 117.789 118.700 0.094 0.000 2.220 66 N HA 0.110 4.842 4.740 -0.013 0.000 0.195 66 N C -0.530 174.818 175.510 -0.270 0.000 1.123 66 N CA 0.136 53.139 53.050 -0.078 0.000 0.874 66 N CB 0.522 38.923 38.487 -0.142 0.000 0.995 66 N HN -0.075 nan 8.380 nan 0.000 0.498 67 F N 0.269 120.213 119.950 -0.010 0.000 2.594 67 F HA 0.593 5.111 4.527 -0.015 0.000 0.335 67 F C 0.433 176.230 175.800 -0.006 0.000 1.058 67 F CA -1.027 56.971 58.000 -0.004 0.000 0.981 67 F CB 1.185 40.201 39.000 0.027 0.000 1.289 67 F HN -0.380 nan 8.300 nan 0.000 0.490 68 R N 1.178 121.765 120.500 0.145 0.000 2.750 68 R HA 0.623 4.955 4.340 -0.013 0.000 0.281 68 R C -1.373 174.892 176.300 -0.058 0.000 0.972 68 R CA -0.776 55.345 56.100 0.035 0.000 0.912 68 R CB 2.858 33.139 30.300 -0.031 0.000 1.187 68 R HN 0.789 nan 8.270 nan 0.000 0.464 69 I N 0.718 121.224 120.570 -0.106 0.000 2.603 69 I HA 0.288 4.451 4.170 -0.013 0.000 0.300 69 I C 0.257 176.316 176.117 -0.097 0.000 1.017 69 I CA -0.473 60.669 61.300 -0.264 0.000 1.098 69 I CB 2.018 39.741 38.000 -0.462 0.000 1.279 69 I HN 0.777 nan 8.210 nan 0.000 0.437 70 S N 4.469 120.154 115.700 -0.025 0.000 2.592 70 S HA 0.244 4.706 4.470 -0.013 0.000 0.271 70 S C 0.419 175.159 174.600 0.233 0.000 1.326 70 S CA -0.587 57.704 58.200 0.151 0.000 1.024 70 S CB 1.040 64.423 63.200 0.306 0.000 0.921 70 S HN 0.729 nan 8.310 nan 0.000 0.527 71 N N 0.777 119.612 118.700 0.226 0.000 2.422 71 N HA 0.102 4.834 4.740 -0.013 0.000 0.181 71 N C 0.112 175.833 175.510 0.352 0.000 1.080 71 N CA 0.553 53.726 53.050 0.205 0.000 0.893 71 N CB -0.010 38.549 38.487 0.120 0.000 0.973 71 N HN 0.816 nan 8.380 nan 0.000 0.456 72 S N -0.912 114.989 115.700 0.336 0.000 2.627 72 S HA 0.711 5.173 4.470 -0.013 0.000 0.283 72 S C -3.128 171.307 174.600 -0.276 0.000 1.127 72 S CA -1.510 56.742 58.200 0.087 0.000 0.863 72 S CB 2.737 65.897 63.200 -0.067 0.000 1.121 72 S HN -0.230 nan 8.310 nan 0.000 0.479 73 P HA 0.585 nan 4.420 nan 0.000 0.276 73 P C -1.321 175.476 177.300 -0.839 0.000 1.252 73 P CA -0.397 62.069 63.100 -1.058 0.000 0.802 73 P CB 0.189 30.938 31.700 -1.585 0.000 1.035 74 F N -0.787 118.727 119.950 -0.726 0.000 2.576 74 F HA 0.401 4.920 4.527 -0.013 0.000 0.313 74 F C 0.491 176.205 175.800 -0.144 0.000 1.078 74 F CA -0.806 57.020 58.000 -0.291 0.000 0.921 74 F CB 1.801 40.767 39.000 -0.056 0.000 1.232 74 F HN 0.151 nan 8.300 nan 0.000 0.459 75 Q N 3.266 123.291 119.800 0.376 0.000 2.304 75 Q HA 0.621 4.953 4.340 -0.013 0.000 0.260 75 Q C -1.089 175.083 176.000 0.287 0.000 0.965 75 Q CA 0.107 56.193 55.803 0.473 0.000 0.898 75 Q CB 0.600 29.594 28.738 0.427 0.000 1.196 75 Q HN 0.545 nan 8.270 nan 0.000 0.402 76 I N -0.628 120.062 120.570 0.201 0.000 2.913 76 I HA 0.651 4.814 4.170 -0.013 0.000 0.302 76 I C -1.034 175.127 176.117 0.073 0.000 1.246 76 I CA -0.810 60.489 61.300 -0.001 0.000 1.010 76 I CB 2.783 40.806 38.000 0.039 0.000 1.259 76 I HN 0.342 nan 8.210 nan 0.000 0.434 77 T N 2.352 116.944 114.554 0.064 0.000 2.809 77 T HA 0.469 4.811 4.350 -0.013 0.000 0.284 77 T C -0.308 174.529 174.700 0.229 0.000 0.992 77 T CA -0.464 61.767 62.100 0.218 0.000 0.957 77 T CB 1.454 70.550 68.868 0.380 0.000 0.942 77 T HN 0.691 nan 8.240 nan 0.000 0.439 78 T N 2.653 117.354 114.554 0.244 0.000 2.799 78 T HA 0.370 4.713 4.350 -0.013 0.000 0.286 78 T C -0.072 174.785 174.700 0.261 0.000 0.973 78 T CA -0.392 61.849 62.100 0.234 0.000 1.035 78 T CB 0.251 69.293 68.868 0.290 0.000 0.932 78 T HN 0.674 nan 8.240 nan 0.000 0.469 79 c N 3.849 122.567 118.600 0.196 0.000 2.264 79 c HA 0.600 5.162 4.570 -0.013 0.000 0.324 79 c C 0.795 175.057 174.090 0.286 0.000 1.267 79 c CA -0.765 55.692 56.329 0.213 0.000 1.618 79 c CB 0.012 42.551 42.510 0.048 0.000 2.278 79 c HN 0.846 nan 8.230 nan 0.000 0.499 80 T N 1.948 116.718 114.554 0.361 0.000 2.794 80 T HA 0.265 4.608 4.350 -0.013 0.000 0.280 80 T C -0.308 174.620 174.700 0.381 0.000 0.987 80 T CA -0.056 62.245 62.100 0.335 0.000 0.993 80 T CB 0.508 69.482 68.868 0.178 0.000 0.939 80 T HN 0.756 nan 8.240 nan 0.000 0.449 81 H N 1.752 120.916 119.070 0.157 0.000 2.790 81 H HA 0.220 4.768 4.556 -0.013 0.000 0.358 81 H C 0.265 175.485 175.328 -0.179 0.000 1.103 81 H CA 0.056 55.930 56.048 -0.291 0.000 1.426 81 H CB 0.540 30.170 29.762 -0.220 0.000 1.424 81 H HN 0.437 nan 8.280 nan 0.000 0.599 82 S N 5.266 120.446 115.700 -0.868 0.000 4.139 82 S HA 0.083 4.545 4.470 -0.013 0.000 0.215 82 S C 0.074 174.220 174.600 -0.757 0.000 1.390 82 S CA -0.398 57.448 58.200 -0.590 0.000 0.885 82 S CB -0.707 62.241 63.200 -0.420 0.000 1.560 82 S HN 0.558 nan 8.310 nan 0.000 0.449 83 R N 2.374 122.585 120.500 -0.481 0.000 3.924 83 R HA 0.095 4.428 4.340 -0.013 0.000 0.279 83 R C 0.791 177.002 176.300 -0.147 0.000 0.562 83 R CA 0.495 56.489 56.100 -0.175 0.000 1.007 83 R CB -0.894 29.392 30.300 -0.023 0.000 0.920 83 R HN 0.654 nan 8.270 nan 0.000 0.332 84 G N 0.893 109.632 108.800 -0.103 0.000 2.414 84 G HA2 0.133 4.085 3.960 -0.013 0.000 0.213 84 G HA3 0.133 4.085 3.960 -0.013 0.000 0.213 84 G C -0.484 174.397 174.900 -0.032 0.000 1.444 84 G CA -0.530 44.542 45.100 -0.046 0.000 1.076 84 G HN 0.364 nan 8.290 nan 0.000 0.638 85 S N 1.363 117.087 115.700 0.039 0.000 4.185 85 S HA -0.101 4.362 4.470 -0.013 0.000 0.461 85 S C -0.821 173.839 174.600 0.100 0.000 0.843 85 S CA 0.255 58.481 58.200 0.044 0.000 1.200 85 S CB -0.294 62.909 63.200 0.004 0.000 0.770 85 S HN 0.937 nan 8.310 nan 0.000 0.598 86 P HA 0.052 nan 4.420 nan 0.000 0.247 86 P C 1.114 178.429 177.300 0.024 0.000 1.225 86 P CA 0.923 64.052 63.100 0.047 0.000 0.768 86 P CB -0.477 31.221 31.700 -0.003 0.000 1.020 87 W N 0.918 122.238 121.300 0.033 0.000 2.131 87 W HA 0.062 4.714 4.660 -0.013 0.000 0.357 87 W C -1.334 175.200 176.519 0.026 0.000 1.312 87 W CA -1.191 56.168 57.345 0.022 0.000 1.334 87 W CB -2.078 27.394 29.460 0.020 0.000 1.238 87 W HN 0.025 nan 8.180 nan 0.000 0.626 88 P HA -0.175 nan 4.420 nan 0.000 0.222 88 P C -1.396 175.927 177.300 0.038 0.000 1.155 88 P CA 3.025 66.141 63.100 0.025 0.000 0.890 88 P CB -1.044 30.668 31.700 0.019 0.000 0.790 89 P HA 0.095 nan 4.420 nan 0.000 0.277 89 P C -0.835 176.500 177.300 0.058 0.000 1.354 89 P CA 0.107 63.234 63.100 0.045 0.000 0.891 89 P CB 0.017 31.735 31.700 0.029 0.000 1.058 90 c N 3.923 122.576 118.600 0.089 0.000 2.303 90 c HA 0.523 5.085 4.570 -0.013 0.000 0.341 90 c C 1.429 175.517 174.090 -0.004 0.000 1.244 90 c CA -0.156 56.225 56.329 0.086 0.000 1.765 90 c CB 0.241 42.857 42.510 0.176 0.000 2.379 90 c HN 0.641 nan 8.230 nan 0.000 0.530 91 G N 2.646 111.357 108.800 -0.148 0.000 2.390 91 G HA2 0.556 4.508 3.960 -0.013 0.000 0.270 91 G HA3 0.556 4.508 3.960 -0.013 0.000 0.270 91 G C -1.299 173.340 174.900 -0.434 0.000 1.211 91 G CA 0.096 45.078 45.100 -0.195 0.000 0.842 91 G HN 0.695 nan 8.290 nan 0.000 0.519 92 Y N -0.015 120.325 120.300 0.067 0.000 2.562 92 Y HA 0.613 5.155 4.550 -0.013 0.000 0.345 92 Y C 0.398 176.344 175.900 0.077 0.000 1.045 92 Y CA -0.948 57.204 58.100 0.087 0.000 1.028 92 Y CB 2.412 40.943 38.460 0.117 0.000 1.297 92 Y HN 0.444 nan 8.280 nan 0.000 0.463 93 R N 1.085 121.750 120.500 0.276 0.000 2.686 93 R HA 0.866 5.198 4.340 -0.013 0.000 0.283 93 R C -1.134 175.314 176.300 0.247 0.000 0.978 93 R CA -1.138 55.084 56.100 0.204 0.000 0.897 93 R CB 2.270 32.650 30.300 0.133 0.000 1.192 93 R HN 0.763 nan 8.270 nan 0.000 0.457 94 A N 2.174 125.136 122.820 0.236 0.000 2.295 94 A HA 0.695 5.007 4.320 -0.013 0.000 0.318 94 A C -1.297 176.474 177.584 0.311 0.000 1.134 94 A CA -0.276 51.921 52.037 0.267 0.000 0.827 94 A CB 0.701 19.846 19.000 0.241 0.000 1.136 94 A HN 0.599 nan 8.150 nan 0.000 0.493 95 F N 0.594 120.621 119.950 0.128 0.000 2.671 95 F HA 0.568 5.087 4.527 -0.013 0.000 0.332 95 F C 0.089 175.955 175.800 0.110 0.000 1.189 95 F CA -0.276 57.785 58.000 0.102 0.000 0.988 95 F CB 0.899 39.956 39.000 0.096 0.000 1.258 95 F HN 0.756 nan 8.300 nan 0.000 0.471 96 K N 3.347 123.483 120.400 -0.439 0.000 2.205 96 K HA 0.706 5.018 4.320 -0.013 0.000 0.279 96 K C -1.196 175.050 176.600 -0.590 0.000 1.027 96 K CA -0.290 55.793 56.287 -0.340 0.000 0.932 96 K CB 1.106 33.489 32.500 -0.196 0.000 1.032 96 K HN 0.757 nan 8.250 nan 0.000 0.466 97 D N -0.161 120.090 120.400 -0.249 0.000 2.643 97 D HA 0.596 5.229 4.640 -0.013 0.000 0.283 97 D C -1.839 174.541 176.300 0.134 0.000 1.242 97 D CA -0.516 53.408 54.000 -0.125 0.000 0.863 97 D CB 1.329 42.093 40.800 -0.061 0.000 1.382 97 D HN 0.307 nan 8.370 nan 0.000 0.444 98 F N 1.986 121.921 119.950 -0.024 0.000 2.902 98 F HA 0.485 5.005 4.527 -0.011 0.000 0.368 98 F C -0.794 175.008 175.800 0.004 0.000 1.202 98 F CA -0.372 57.627 58.000 -0.003 0.000 1.109 98 F CB 0.460 39.439 39.000 -0.035 0.000 1.418 98 F HN 0.113 nan 8.300 nan 0.000 0.527 99 R N 2.956 123.344 120.500 -0.187 0.000 2.905 99 R HA 0.389 4.721 4.340 -0.013 0.000 0.260 99 R C -1.508 174.696 176.300 -0.161 0.000 1.086 99 R CA -1.050 54.976 56.100 -0.122 0.000 0.978 99 R CB 1.638 31.982 30.300 0.072 0.000 1.215 99 R HN 0.451 nan 8.270 nan 0.000 0.480 100 Y N 1.176 121.518 120.300 0.069 0.000 2.309 100 Y HA 0.353 4.897 4.550 -0.010 0.000 0.327 100 Y C 1.090 177.104 175.900 0.189 0.000 1.172 100 Y CA -0.326 57.850 58.100 0.127 0.000 1.280 100 Y CB 0.751 39.285 38.460 0.123 0.000 1.234 100 Y HN 0.388 nan 8.280 nan 0.000 0.512 101 I N -0.537 120.129 120.570 0.159 0.000 2.910 101 I HA 0.801 4.963 4.170 -0.013 0.000 0.310 101 I C -1.330 174.565 176.117 -0.369 0.000 1.043 101 I CA -1.248 60.023 61.300 -0.048 0.000 1.053 101 I CB 1.971 39.939 38.000 -0.053 0.000 1.242 101 I HN 0.192 nan 8.210 nan 0.000 0.452 102 V N 5.030 124.585 119.914 -0.598 0.000 2.407 102 V HA 0.498 4.610 4.120 -0.013 0.000 0.291 102 V C 0.095 175.947 176.094 -0.403 0.000 1.018 102 V CA -0.372 61.560 62.300 -0.613 0.000 0.842 102 V CB 1.286 32.563 31.823 -0.911 0.000 0.996 102 V HN 0.713 nan 8.190 nan 0.000 0.426 103 I N 2.126 122.594 120.570 -0.169 0.000 3.264 103 I HA 1.057 5.220 4.170 -0.013 0.000 0.309 103 I C -0.117 176.011 176.117 0.019 0.000 1.099 103 I CA -1.083 60.173 61.300 -0.075 0.000 0.989 103 I CB 2.328 40.257 38.000 -0.119 0.000 1.250 103 I HN 0.528 nan 8.210 nan 0.000 0.478 104 A N 1.533 124.293 122.820 -0.100 0.000 2.342 104 A HA 0.762 5.075 4.320 -0.013 0.000 0.323 104 A C -0.927 176.531 177.584 -0.210 0.000 1.125 104 A CA -0.451 51.398 52.037 -0.313 0.000 0.785 104 A CB 1.016 19.776 19.000 -0.401 0.000 1.221 104 A HN 0.830 nan 8.150 nan 0.000 0.463 105 c N 0.826 119.305 118.600 -0.200 0.000 2.493 105 c HA 0.752 5.314 4.570 -0.013 0.000 0.326 105 c C 0.019 174.052 174.090 -0.096 0.000 1.200 105 c CA -0.489 55.757 56.329 -0.138 0.000 1.739 105 c CB 1.186 43.615 42.510 -0.135 0.000 2.300 105 c HN 0.902 nan 8.230 nan 0.000 0.500 106 E N 1.099 121.283 120.200 -0.028 0.000 2.244 106 E HA 0.206 4.549 4.350 -0.013 0.000 0.260 106 E C -1.008 175.642 176.600 0.083 0.000 0.884 106 E CA -0.218 56.189 56.400 0.011 0.000 0.777 106 E CB 0.963 30.679 29.700 0.025 0.000 1.197 106 E HN 0.722 nan 8.360 nan 0.000 0.416 107 D N 2.737 123.162 120.400 0.042 0.000 2.701 107 D HA -0.231 4.402 4.640 -0.013 0.000 0.235 107 D C 0.793 177.106 176.300 0.023 0.000 1.155 107 D CA 1.639 55.679 54.000 0.067 0.000 0.649 107 D CB -0.844 40.037 40.800 0.136 0.000 1.050 107 D HN 1.032 nan 8.370 nan 0.000 0.425 108 G N -1.733 106.992 108.800 -0.125 0.000 2.175 108 G HA2 -0.302 3.651 3.960 -0.013 0.000 0.244 108 G HA3 -0.302 3.651 3.960 -0.013 0.000 0.244 108 G C -0.096 174.437 174.900 -0.613 0.000 0.982 108 G CA 0.313 45.185 45.100 -0.380 0.000 0.641 108 G HN 0.280 nan 8.290 nan 0.000 0.527 109 W N 0.524 121.705 121.300 -0.198 0.000 2.666 109 W HA 0.637 5.289 4.660 -0.013 0.000 0.334 109 W C -2.369 174.022 176.519 -0.214 0.000 1.051 109 W CA -2.816 54.362 57.345 -0.277 0.000 1.224 109 W CB 1.200 30.449 29.460 -0.351 0.000 1.405 109 W HN -0.085 nan 8.180 nan 0.000 0.513 110 P HA 0.040 nan 4.420 nan 0.000 0.271 110 P C 0.443 177.556 177.300 -0.311 0.000 1.216 110 P CA 0.141 63.029 63.100 -0.354 0.000 0.776 110 P CB 0.967 32.236 31.700 -0.719 0.000 0.881 111 V N -0.875 118.877 119.914 -0.271 0.000 3.359 111 V HA 0.384 4.497 4.120 -0.013 0.000 0.270 111 V C -0.106 176.120 176.094 0.221 0.000 1.583 111 V CA 0.312 62.622 62.300 0.017 0.000 1.019 111 V CB -0.488 31.371 31.823 0.060 0.000 0.831 111 V HN 0.525 nan 8.190 nan 0.000 0.426 112 H N -0.124 118.960 119.070 0.023 0.000 3.038 112 H HA 0.663 5.210 4.556 -0.014 0.000 0.362 112 H C -2.131 173.371 175.328 0.289 0.000 1.167 112 H CA -1.099 55.090 56.048 0.234 0.000 1.197 112 H CB 2.155 31.994 29.762 0.129 0.000 1.840 112 H HN 0.176 nan 8.280 nan 0.000 0.540 113 F N 3.273 122.910 119.950 -0.521 0.000 2.444 113 F HA 0.284 4.805 4.527 -0.009 0.000 0.342 113 F C -0.575 174.827 175.800 -0.664 0.000 1.121 113 F CA -0.811 56.888 58.000 -0.502 0.000 0.997 113 F CB 1.190 39.697 39.000 -0.821 0.000 1.130 113 F HN 0.605 nan 8.300 nan 0.000 0.454 114 D N 5.104 125.032 120.400 -0.786 0.000 2.393 114 D HA 0.105 4.737 4.640 -0.013 0.000 0.232 114 D C 0.810 176.896 176.300 -0.358 0.000 1.192 114 D CA 0.142 53.886 54.000 -0.426 0.000 0.882 114 D CB 0.742 41.325 40.800 -0.363 0.000 1.038 114 D HN 0.524 nan 8.370 nan 0.000 0.499 115 E N 1.620 121.801 120.200 -0.033 0.000 2.150 115 E HA -0.135 4.207 4.350 -0.013 0.000 0.193 115 E C 1.824 178.475 176.600 0.084 0.000 0.985 115 E CA 0.725 57.203 56.400 0.130 0.000 0.814 115 E CB -0.137 29.684 29.700 0.202 0.000 0.752 115 E HN 0.604 nan 8.360 nan 0.000 0.466 116 S N 0.515 116.247 115.700 0.053 0.000 2.423 116 S HA -0.123 4.339 4.470 -0.013 0.000 0.231 116 S C 1.889 176.519 174.600 0.050 0.000 1.014 116 S CA 0.394 58.622 58.200 0.048 0.000 0.965 116 S CB -0.557 62.666 63.200 0.038 0.000 0.785 116 S HN 0.225 nan 8.310 nan 0.000 0.495 117 F N 3.469 123.352 119.950 -0.111 0.000 2.269 117 F HA 0.157 4.675 4.527 -0.016 0.000 0.301 117 F C 1.520 177.280 175.800 -0.067 0.000 1.082 117 F CA 0.921 58.849 58.000 -0.119 0.000 1.360 117 F CB -0.182 38.677 39.000 -0.235 0.000 1.041 117 F HN 0.367 nan 8.300 nan 0.000 0.512 118 I N -1.770 118.753 120.570 -0.078 0.000 3.914 118 I HA 0.213 4.375 4.170 -0.013 0.000 0.333 118 I C 1.711 177.816 176.117 -0.020 0.000 1.449 118 I CA 0.554 61.803 61.300 -0.085 0.000 1.135 118 I CB -0.613 37.450 38.000 0.104 0.000 1.073 118 I HN 0.046 nan 8.210 nan 0.000 0.401 119 S N 1.639 117.317 115.700 -0.037 0.000 2.382 119 S HA 0.087 4.549 4.470 -0.013 0.000 0.228 119 S C -0.171 174.400 174.600 -0.048 0.000 1.027 119 S CA 0.323 58.511 58.200 -0.020 0.000 0.991 119 S CB -2.025 61.167 63.200 -0.014 0.000 0.823 119 S HN 0.583 nan 8.310 nan 0.000 0.469 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 120 P CB 0.000 31.651 31.700 -0.081 0.000 0.726