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 1ijy_1_B DATA FIRST_RESID 5 DATA SEQUENCE ELAcQEITVP LcKGIGYEYT YMPNQFNHDT QDEAGLEVHQ FWPLVEIQcS DATA SEQUENCE PDLKFFLcSM YTPIcLEDYK KPLPPcRSVc ERAKAGcAPL MRQYGFAWPD DATA SEQUENCE RMRcDRLPEQ GNPDTLcMDY ER 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.529 176.600 -0.118 0.000 1.382 5 E CA 0.000 56.340 56.400 -0.099 0.000 0.976 5 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 6 L N 0.969 122.097 121.223 -0.158 0.000 3.521 6 L HA -0.171 4.169 4.340 0.000 0.000 0.653 6 L C -0.372 176.480 176.870 -0.030 0.000 1.077 6 L CA 0.465 55.199 54.840 -0.177 0.000 1.144 6 L CB -1.396 40.474 42.059 -0.316 0.000 1.447 6 L HN 0.358 nan 8.230 nan 0.000 0.811 7 A N 2.922 125.762 122.820 0.032 0.000 2.343 7 A HA 0.476 4.796 4.320 0.000 0.000 0.305 7 A C 0.595 178.255 177.584 0.127 0.000 1.308 7 A CA -0.294 51.780 52.037 0.061 0.000 0.949 7 A CB 0.291 19.325 19.000 0.056 0.000 1.148 7 A HN 0.645 nan 8.150 nan 0.000 0.545 8 c N 2.900 121.576 118.600 0.125 0.000 2.653 8 c HA 0.456 5.026 4.570 0.000 0.000 0.421 8 c C 0.638 174.871 174.090 0.238 0.000 1.334 8 c CA -0.209 56.239 56.329 0.199 0.000 1.885 8 c CB -0.665 41.929 42.510 0.140 0.000 2.645 8 c HN 0.865 nan 8.230 nan 0.000 0.601 9 Q N 1.618 121.593 119.800 0.293 0.000 2.347 9 Q HA 0.485 4.825 4.340 0.000 0.000 0.271 9 Q C -0.863 175.263 176.000 0.211 0.000 1.064 9 Q CA -0.588 55.363 55.803 0.246 0.000 0.800 9 Q CB 1.603 30.427 28.738 0.143 0.000 1.304 9 Q HN 0.760 nan 8.270 nan 0.000 0.438 10 E N 2.989 123.243 120.200 0.090 0.000 2.465 10 E HA 0.054 4.404 4.350 0.000 0.000 0.260 10 E C -0.672 175.833 176.600 -0.158 0.000 0.980 10 E CA -0.255 55.977 56.400 -0.280 0.000 0.927 10 E CB 0.569 30.118 29.700 -0.252 0.000 0.934 10 E HN 0.564 nan 8.360 nan 0.000 0.459 11 I N 4.537 124.980 120.570 -0.211 0.000 2.598 11 I HA -0.069 4.101 4.170 0.000 0.000 0.284 11 I C 1.469 177.529 176.117 -0.095 0.000 1.140 11 I CA 0.486 61.716 61.300 -0.118 0.000 1.420 11 I CB 0.749 38.662 38.000 -0.145 0.000 1.387 11 I HN 0.733 nan 8.210 nan 0.000 0.553 12 T N 1.813 116.336 114.554 -0.052 0.000 2.971 12 T HA 0.142 4.493 4.350 0.000 0.000 0.252 12 T C 0.479 175.174 174.700 -0.009 0.000 1.022 12 T CA -0.193 61.888 62.100 -0.031 0.000 0.980 12 T CB 0.003 68.857 68.868 -0.023 0.000 1.044 12 T HN 0.216 nan 8.240 nan 0.000 0.501 13 V N 4.600 124.507 119.914 -0.013 0.000 2.475 13 V HA 0.097 4.217 4.120 0.000 0.000 0.292 13 V C -1.052 175.120 176.094 0.130 0.000 1.003 13 V CA -0.932 61.379 62.300 0.018 0.000 1.120 13 V CB 0.724 32.539 31.823 -0.012 0.000 0.937 13 V HN 0.248 nan 8.190 nan 0.000 0.476 14 P HA -0.202 nan 4.420 nan 0.000 0.216 14 P C 1.749 179.202 177.300 0.255 0.000 1.157 14 P CA 0.972 64.261 63.100 0.316 0.000 0.880 14 P CB 0.133 32.105 31.700 0.453 0.000 0.791 15 L N -1.082 120.362 121.223 0.368 0.000 2.275 15 L HA -0.077 4.263 4.340 0.000 0.000 0.215 15 L C 1.090 177.902 176.870 -0.096 0.000 1.119 15 L CA 1.647 56.430 54.840 -0.096 0.000 0.790 15 L CB -0.814 41.217 42.059 -0.047 0.000 0.919 15 L HN -0.042 nan 8.230 nan 0.000 0.443 16 c N 1.578 120.172 118.600 -0.009 0.000 2.294 16 c HA 0.270 4.840 4.570 0.000 0.000 0.348 16 c C 0.440 174.461 174.090 -0.114 0.000 1.355 16 c CA -0.878 55.404 56.329 -0.080 0.000 1.774 16 c CB -1.796 40.666 42.510 -0.079 0.000 2.259 16 c HN 0.142 nan 8.230 nan 0.000 0.570 17 K N 0.309 120.657 120.400 -0.086 0.000 2.138 17 K HA 0.528 4.848 4.320 0.000 0.000 0.263 17 K C 0.725 177.282 176.600 -0.072 0.000 0.965 17 K CA -0.095 56.144 56.287 -0.080 0.000 0.868 17 K CB 1.415 33.889 32.500 -0.042 0.000 1.083 17 K HN 0.360 nan 8.250 nan 0.000 0.443 18 G N 2.051 110.817 108.800 -0.058 0.000 2.256 18 G HA2 -0.207 3.754 3.960 0.000 0.000 0.272 18 G HA3 -0.207 3.754 3.960 0.000 0.000 0.272 18 G C 0.355 175.266 174.900 0.019 0.000 1.076 18 G CA 0.523 45.611 45.100 -0.021 0.000 0.882 18 G HN 0.705 nan 8.290 nan 0.000 0.497 19 I N -4.018 116.562 120.570 0.017 0.000 4.154 19 I HA 0.567 4.737 4.170 0.000 0.000 0.334 19 I C 1.525 177.867 176.117 0.374 0.000 1.371 19 I CA 0.288 61.690 61.300 0.170 0.000 1.110 19 I CB 0.567 38.599 38.000 0.053 0.000 1.085 19 I HN 1.131 nan 8.210 nan 0.000 0.398 20 G N 2.045 110.967 108.800 0.204 0.000 2.176 20 G HA2 -0.284 3.677 3.960 0.000 0.000 0.232 20 G HA3 -0.284 3.677 3.960 0.000 0.000 0.232 20 G C -0.003 175.109 174.900 0.354 0.000 0.986 20 G CA 0.296 45.541 45.100 0.240 0.000 0.643 20 G HN 0.797 nan 8.290 nan 0.000 0.522 21 Y N -2.114 118.314 120.300 0.213 0.000 2.581 21 Y HA 0.769 5.319 4.550 0.000 0.000 0.337 21 Y C 0.128 176.107 175.900 0.132 0.000 1.108 21 Y CA -1.044 57.173 58.100 0.196 0.000 1.033 21 Y CB 0.798 39.410 38.460 0.253 0.000 1.318 21 Y HN -0.079 nan 8.280 nan 0.000 0.459 22 E N 0.630 120.948 120.200 0.196 0.000 2.562 22 E HA 0.246 4.596 4.350 0.000 0.000 0.214 22 E C -1.488 174.926 176.600 -0.310 0.000 0.979 22 E CA -0.024 56.300 56.400 -0.127 0.000 1.002 22 E CB 0.648 30.214 29.700 -0.223 0.000 1.048 22 E HN 0.571 nan 8.360 nan 0.000 0.488 23 Y N -0.845 119.597 120.300 0.236 0.000 2.485 23 Y HA 0.667 5.217 4.550 0.000 0.000 0.345 23 Y C 0.432 176.486 175.900 0.257 0.000 0.998 23 Y CA -0.907 57.313 58.100 0.201 0.000 1.059 23 Y CB 2.264 40.824 38.460 0.167 0.000 1.234 23 Y HN -0.265 nan 8.280 nan 0.000 0.461 24 T N 1.110 115.843 114.554 0.297 0.000 2.716 24 T HA 0.696 5.046 4.350 0.000 0.000 0.286 24 T C -1.961 172.856 174.700 0.194 0.000 1.052 24 T CA -0.537 61.670 62.100 0.179 0.000 1.024 24 T CB 0.971 69.876 68.868 0.063 0.000 1.349 24 T HN 0.514 nan 8.240 nan 0.000 0.525 25 Y N -0.218 120.148 120.300 0.110 0.000 2.588 25 Y HA 0.874 5.424 4.550 0.000 0.000 0.343 25 Y C -1.249 174.686 175.900 0.059 0.000 1.065 25 Y CA -1.543 56.602 58.100 0.075 0.000 1.038 25 Y CB 1.321 39.810 38.460 0.049 0.000 1.297 25 Y HN 0.410 nan 8.280 nan 0.000 0.467 26 M N 3.352 123.123 119.600 0.285 0.000 2.501 26 M HA 0.454 4.934 4.480 0.000 0.000 0.293 26 M C -2.862 173.565 176.300 0.212 0.000 1.192 26 M CA -1.965 53.452 55.300 0.194 0.000 0.886 26 M CB 2.147 34.818 32.600 0.118 0.000 1.710 26 M HN 0.722 nan 8.290 nan 0.000 0.457 27 P HA 0.249 nan 4.420 nan 0.000 0.277 27 P C -0.938 176.446 177.300 0.140 0.000 1.240 27 P CA -0.313 62.866 63.100 0.132 0.000 0.798 27 P CB 0.471 32.223 31.700 0.087 0.000 0.979 28 N N 0.580 119.301 118.700 0.035 0.000 2.431 28 N HA -0.019 4.721 4.740 0.000 0.000 0.289 28 N C 1.194 176.590 175.510 -0.189 0.000 1.277 28 N CA -0.426 52.564 53.050 -0.099 0.000 0.972 28 N CB -0.308 38.091 38.487 -0.146 0.000 1.143 28 N HN 0.541 nan 8.380 nan 0.000 0.578 29 Q N -1.333 118.215 119.800 -0.420 0.000 2.364 29 Q HA -0.068 4.272 4.340 0.000 0.000 0.209 29 Q C 0.297 175.911 176.000 -0.643 0.000 0.977 29 Q CA 1.316 56.784 55.803 -0.559 0.000 0.885 29 Q CB -0.565 27.712 28.738 -0.767 0.000 0.941 29 Q HN 0.662 nan 8.270 nan 0.000 0.464 30 F N 0.980 120.734 119.950 -0.327 0.000 2.693 30 F HA 0.278 4.805 4.527 0.000 0.000 0.303 30 F C 0.144 175.716 175.800 -0.381 0.000 1.097 30 F CA -0.503 57.240 58.000 -0.429 0.000 1.330 30 F CB 0.299 38.859 39.000 -0.733 0.000 1.067 30 F HN 0.053 nan 8.300 nan 0.000 0.565 31 N N -0.196 118.430 118.700 -0.122 0.000 2.850 31 N HA -0.244 4.497 4.740 0.000 0.000 0.249 31 N C -0.491 175.069 175.510 0.084 0.000 1.060 31 N CA 0.549 53.591 53.050 -0.013 0.000 0.825 31 N CB -2.067 36.430 38.487 0.017 0.000 1.132 31 N HN 0.522 nan 8.380 nan 0.000 0.564 32 H N 0.743 119.883 119.070 0.117 0.000 2.803 32 H HA 0.073 4.629 4.556 0.000 0.000 0.330 32 H C 0.904 176.275 175.328 0.071 0.000 1.057 32 H CA -0.458 55.651 56.048 0.102 0.000 1.458 32 H CB 0.909 30.754 29.762 0.138 0.000 1.470 32 H HN 0.053 nan 8.280 nan 0.000 0.560 33 D N 1.671 122.178 120.400 0.177 0.000 2.305 33 D HA -0.036 4.604 4.640 0.000 0.000 0.206 33 D C 0.926 177.280 176.300 0.090 0.000 0.974 33 D CA 0.886 54.953 54.000 0.111 0.000 0.871 33 D CB 0.457 41.304 40.800 0.079 0.000 0.947 33 D HN 0.618 nan 8.370 nan 0.000 0.516 34 T N -3.488 111.114 114.554 0.080 0.000 2.864 34 T HA 0.275 4.625 4.350 0.000 0.000 0.299 34 T C 0.775 175.493 174.700 0.030 0.000 1.166 34 T CA -0.727 61.401 62.100 0.047 0.000 1.007 34 T CB 2.325 71.204 68.868 0.019 0.000 1.219 34 T HN -0.277 nan 8.240 nan 0.000 0.506 35 Q N -0.077 119.730 119.800 0.013 0.000 2.167 35 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 35 Q C 1.176 177.137 176.000 -0.064 0.000 0.970 35 Q CA 1.545 57.341 55.803 -0.011 0.000 0.855 35 Q CB -0.130 28.600 28.738 -0.013 0.000 0.911 35 Q HN 0.649 nan 8.270 nan 0.000 0.438 36 D N 0.647 121.006 120.400 -0.068 0.000 2.117 36 D HA -0.178 4.462 4.640 0.000 0.000 0.197 36 D C 1.646 177.858 176.300 -0.147 0.000 0.987 36 D CA 1.032 54.968 54.000 -0.107 0.000 0.829 36 D CB -0.057 40.697 40.800 -0.077 0.000 0.961 36 D HN 0.334 nan 8.370 nan 0.000 0.460 37 E N 0.350 120.471 120.200 -0.133 0.000 2.072 37 E HA -0.143 4.207 4.350 0.000 0.000 0.191 37 E C 1.952 178.306 176.600 -0.410 0.000 0.985 37 E CA 1.076 57.345 56.400 -0.217 0.000 0.801 37 E CB 0.003 29.616 29.700 -0.145 0.000 0.750 37 E HN 0.159 nan 8.360 nan 0.000 0.452 38 A N 0.720 123.361 122.820 -0.299 0.000 1.930 38 A HA -0.055 4.265 4.320 0.000 0.000 0.217 38 A C 2.409 179.870 177.584 -0.205 0.000 1.175 38 A CA 1.560 53.489 52.037 -0.181 0.000 0.627 38 A CB -1.097 18.018 19.000 0.192 0.000 0.815 38 A HN 0.456 nan 8.150 nan 0.000 0.443 39 G N -0.191 108.473 108.800 -0.226 0.000 2.422 39 G HA2 -0.144 3.817 3.960 0.000 0.000 0.218 39 G HA3 -0.144 3.817 3.960 0.000 0.000 0.218 39 G C 1.504 176.170 174.900 -0.390 0.000 1.146 39 G CA 0.944 45.832 45.100 -0.354 0.000 0.769 39 G HN 0.436 nan 8.290 nan 0.000 0.547 40 L N -0.174 120.871 121.223 -0.296 0.000 2.131 40 L HA -0.052 4.288 4.340 0.000 0.000 0.210 40 L C 2.708 179.466 176.870 -0.186 0.000 1.092 40 L CA 1.451 56.161 54.840 -0.217 0.000 0.759 40 L CB -0.189 41.760 42.059 -0.184 0.000 0.903 40 L HN 0.354 nan 8.230 nan 0.000 0.435 41 E N -0.458 119.594 120.200 -0.246 0.000 2.057 41 E HA -0.157 4.193 4.350 0.000 0.000 0.190 41 E C 2.227 178.654 176.600 -0.288 0.000 0.969 41 E CA 0.645 56.905 56.400 -0.234 0.000 0.812 41 E CB 0.194 29.791 29.700 -0.172 0.000 0.777 41 E HN 0.160 nan 8.360 nan 0.000 0.455 42 V N 1.031 120.636 119.914 -0.515 0.000 2.594 42 V HA -0.220 3.901 4.120 0.000 0.000 0.253 42 V C 1.667 177.837 176.094 0.126 0.000 1.069 42 V CA 1.877 63.936 62.300 -0.402 0.000 1.082 42 V CB -0.555 30.932 31.823 -0.560 0.000 0.680 42 V HN 0.410 nan 8.190 nan 0.000 0.469 43 H N -0.832 118.224 119.070 -0.023 0.000 2.545 43 H HA -0.088 4.468 4.556 0.000 0.000 0.282 43 H C 2.155 177.537 175.328 0.091 0.000 1.020 43 H CA 0.887 57.011 56.048 0.127 0.000 1.243 43 H CB 0.288 30.101 29.762 0.085 0.000 1.377 43 H HN 0.586 nan 8.280 nan 0.000 0.581 44 Q N -0.184 119.657 119.800 0.068 0.000 2.436 44 Q HA -0.095 4.245 4.340 0.000 0.000 0.209 44 Q C 0.713 176.579 176.000 -0.223 0.000 0.965 44 Q CA 0.737 56.456 55.803 -0.140 0.000 0.910 44 Q CB 0.187 28.743 28.738 -0.304 0.000 0.980 44 Q HN 0.473 nan 8.270 nan 0.000 0.491 45 F N -1.309 118.622 119.950 -0.032 0.000 2.727 45 F HA 0.004 4.531 4.527 0.000 0.000 0.302 45 F C 1.577 177.384 175.800 0.012 0.000 1.097 45 F CA -0.395 57.584 58.000 -0.035 0.000 1.330 45 F CB 0.014 38.974 39.000 -0.066 0.000 1.084 45 F HN 0.245 nan 8.300 nan 0.000 0.578 46 W N 3.003 124.305 121.300 0.004 0.000 2.302 46 W HA -0.201 4.459 4.660 0.000 0.000 0.320 46 W C -1.026 175.463 176.519 -0.049 0.000 1.241 46 W CA 2.123 59.426 57.345 -0.069 0.000 1.264 46 W CB -1.695 27.660 29.460 -0.174 0.000 1.154 46 W HN 0.050 nan 8.180 nan 0.000 0.483 47 P HA -0.201 nan 4.420 nan 0.000 0.215 47 P C 2.098 179.434 177.300 0.060 0.000 1.153 47 P CA 2.094 65.271 63.100 0.128 0.000 0.853 47 P CB -0.458 31.255 31.700 0.023 0.000 0.788 48 L N -1.335 119.927 121.223 0.065 0.000 2.083 48 L HA -0.147 4.193 4.340 0.000 0.000 0.209 48 L C 2.299 179.208 176.870 0.065 0.000 1.083 48 L CA 1.247 56.141 54.840 0.091 0.000 0.752 48 L CB -0.868 41.300 42.059 0.181 0.000 0.899 48 L HN -0.115 nan 8.230 nan 0.000 0.433 49 V N -0.358 119.562 119.914 0.009 0.000 2.427 49 V HA -0.242 3.878 4.120 0.000 0.000 0.248 49 V C 2.289 178.325 176.094 -0.097 0.000 1.051 49 V CA 1.654 63.911 62.300 -0.072 0.000 1.048 49 V CB -0.412 31.281 31.823 -0.217 0.000 0.666 49 V HN 0.463 nan 8.190 nan 0.000 0.456 50 E N -0.146 119.991 120.200 -0.106 0.000 2.152 50 E HA -0.111 4.239 4.350 0.000 0.000 0.192 50 E C 2.122 178.722 176.600 0.000 0.000 0.983 50 E CA 1.087 57.455 56.400 -0.053 0.000 0.818 50 E CB -0.112 29.601 29.700 0.022 0.000 0.758 50 E HN 0.559 nan 8.360 nan 0.000 0.467 51 I N 0.814 121.395 120.570 0.019 0.000 2.676 51 I HA -0.192 3.979 4.170 0.000 0.000 0.259 51 I C 0.326 176.463 176.117 0.033 0.000 1.194 51 I CA 0.625 61.945 61.300 0.033 0.000 1.473 51 I CB -0.114 37.913 38.000 0.046 0.000 1.096 51 I HN 0.088 nan 8.210 nan 0.000 0.443 52 Q N -0.198 119.619 119.800 0.028 0.000 2.470 52 Q HA -0.234 4.106 4.340 0.000 0.000 0.294 52 Q C 1.412 177.438 176.000 0.044 0.000 1.356 52 Q CA 0.529 56.350 55.803 0.030 0.000 0.805 52 Q CB -2.172 26.578 28.738 0.019 0.000 1.157 52 Q HN 0.801 nan 8.270 nan 0.000 0.431 53 c N -2.465 116.172 118.600 0.063 0.000 2.456 53 c HA 0.264 4.834 4.570 0.000 0.000 0.279 53 c C 1.233 175.356 174.090 0.055 0.000 1.427 53 c CA 0.295 56.664 56.329 0.066 0.000 1.778 53 c CB 0.080 42.646 42.510 0.094 0.000 1.842 53 c HN 0.525 nan 8.230 nan 0.000 0.531 54 S N 0.875 116.613 115.700 0.063 0.000 2.603 54 S HA 0.477 4.947 4.470 0.000 0.000 0.274 54 S C -2.076 172.561 174.600 0.062 0.000 1.168 54 S CA -0.604 57.629 58.200 0.054 0.000 0.963 54 S CB 1.684 64.919 63.200 0.058 0.000 1.078 54 S HN 0.135 nan 8.310 nan 0.000 0.477 55 P HA 0.023 nan 4.420 nan 0.000 0.226 55 P C 0.265 177.619 177.300 0.090 0.000 1.153 55 P CA 0.837 63.971 63.100 0.058 0.000 0.777 55 P CB 0.145 31.871 31.700 0.044 0.000 0.794 56 D N -0.709 119.752 120.400 0.100 0.000 2.354 56 D HA -0.000 4.640 4.640 0.000 0.000 0.209 56 D C 1.899 178.337 176.300 0.231 0.000 1.015 56 D CA 0.022 54.116 54.000 0.156 0.000 0.867 56 D CB -0.060 40.806 40.800 0.112 0.000 0.933 56 D HN 0.083 nan 8.370 nan 0.000 0.520 57 L N 1.926 123.264 121.223 0.191 0.000 2.012 57 L HA -0.188 4.152 4.340 0.000 0.000 0.210 57 L C 2.171 179.148 176.870 0.177 0.000 1.073 57 L CA 1.861 56.843 54.840 0.236 0.000 0.748 57 L CB -0.396 41.780 42.059 0.195 0.000 0.891 57 L HN -0.188 nan 8.230 nan 0.000 0.431 58 K N -1.351 119.113 120.400 0.106 0.000 2.009 58 K HA -0.264 4.057 4.320 0.000 0.000 0.210 58 K C 2.280 178.919 176.600 0.064 0.000 1.049 58 K CA 2.093 58.401 56.287 0.035 0.000 0.929 58 K CB -0.491 32.007 32.500 -0.002 0.000 0.714 58 K HN 0.345 nan 8.250 nan 0.000 0.440 59 F N 1.056 121.035 119.950 0.048 0.000 2.134 59 F HA -0.226 4.301 4.527 0.000 0.000 0.299 59 F C 1.977 177.820 175.800 0.072 0.000 1.097 59 F CA 1.403 59.433 58.000 0.050 0.000 1.264 59 F CB -0.603 38.381 39.000 -0.026 0.000 1.001 59 F HN 0.089 nan 8.300 nan 0.000 0.479 60 F N 1.056 120.943 119.950 -0.105 0.000 2.069 60 F HA -0.219 4.308 4.527 0.000 0.000 0.298 60 F C 1.965 177.642 175.800 -0.204 0.000 1.113 60 F CA 1.995 59.892 58.000 -0.171 0.000 1.214 60 F CB -0.958 38.072 39.000 0.049 0.000 0.978 60 F HN 0.010 nan 8.300 nan 0.000 0.474 61 L N -0.579 120.393 121.223 -0.418 0.000 2.012 61 L HA -0.324 4.016 4.340 0.000 0.000 0.210 61 L C 2.668 179.388 176.870 -0.250 0.000 1.073 61 L CA 1.675 56.241 54.840 -0.457 0.000 0.748 61 L CB -1.183 40.665 42.059 -0.352 0.000 0.891 61 L HN 0.286 nan 8.230 nan 0.000 0.431 62 c N -0.530 117.939 118.600 -0.218 0.000 2.440 62 c HA -0.121 4.449 4.570 0.000 0.000 0.278 62 c C 3.205 177.206 174.090 -0.148 0.000 1.295 62 c CA 0.997 57.254 56.329 -0.122 0.000 1.738 62 c CB -0.992 41.449 42.510 -0.115 0.000 1.987 62 c HN 0.700 nan 8.230 nan 0.000 0.492 63 S N 0.337 115.790 115.700 -0.411 0.000 2.474 63 S HA -0.071 4.399 4.470 0.000 0.000 0.235 63 S C 1.617 176.009 174.600 -0.345 0.000 0.997 63 S CA 1.240 59.180 58.200 -0.434 0.000 0.949 63 S CB -0.292 62.406 63.200 -0.837 0.000 0.766 63 S HN 0.503 nan 8.310 nan 0.000 0.517 64 M N -0.430 118.937 119.600 -0.389 0.000 2.557 64 M HA 0.247 4.727 4.480 0.000 0.000 0.262 64 M C 1.620 177.721 176.300 -0.331 0.000 1.168 64 M CA 1.037 56.090 55.300 -0.412 0.000 1.194 64 M CB -1.089 31.182 32.600 -0.548 0.000 1.311 64 M HN 0.344 nan 8.290 nan 0.000 0.489 65 Y N 1.096 121.350 120.300 -0.076 0.000 2.347 65 Y HA -0.004 4.546 4.550 0.000 0.000 0.294 65 Y C 1.371 177.258 175.900 -0.022 0.000 1.117 65 Y CA 0.995 59.127 58.100 0.054 0.000 1.184 65 Y CB -0.007 38.489 38.460 0.061 0.000 1.047 65 Y HN 0.240 nan 8.280 nan 0.000 0.546 66 T N -0.782 113.813 114.554 0.068 0.000 3.427 66 T HA 0.313 4.663 4.350 0.000 0.000 0.306 66 T C -2.901 171.792 174.700 -0.012 0.000 1.733 66 T CA -2.281 59.824 62.100 0.007 0.000 1.599 66 T CB 0.533 69.420 68.868 0.033 0.000 0.964 66 T HN -0.150 nan 8.240 nan 0.000 0.701 67 P HA 0.106 nan 4.420 nan 0.000 0.266 67 P C 0.375 177.576 177.300 -0.165 0.000 1.193 67 P CA -0.338 62.594 63.100 -0.279 0.000 0.770 67 P CB 0.879 32.269 31.700 -0.517 0.000 0.836 68 I N 1.908 122.345 120.570 -0.222 0.000 2.752 68 I HA -0.070 4.100 4.170 0.000 0.000 0.289 68 I C 1.118 177.313 176.117 0.131 0.000 1.197 68 I CA 0.612 61.754 61.300 -0.263 0.000 1.432 68 I CB -0.092 37.629 38.000 -0.465 0.000 1.359 68 I HN 0.350 nan 8.210 nan 0.000 0.571 69 c N 8.190 126.935 118.600 0.242 0.000 2.396 69 c HA 0.681 5.251 4.570 0.000 0.000 0.321 69 c C -0.262 173.963 174.090 0.227 0.000 1.233 69 c CA -0.553 55.967 56.329 0.319 0.000 1.440 69 c CB -0.032 42.709 42.510 0.384 0.000 2.110 69 c HN 0.700 nan 8.230 nan 0.000 0.473 70 L N 5.114 126.440 121.223 0.172 0.000 2.319 70 L HA 0.552 4.892 4.340 0.000 0.000 0.267 70 L C 0.994 177.901 176.870 0.061 0.000 1.011 70 L CA -0.515 54.396 54.840 0.119 0.000 0.818 70 L CB 1.470 43.622 42.059 0.156 0.000 1.316 70 L HN 0.575 nan 8.230 nan 0.000 0.432 71 E N 0.947 121.154 120.200 0.012 0.000 2.158 71 E HA -0.136 4.214 4.350 0.000 0.000 0.191 71 E C 0.979 177.585 176.600 0.011 0.000 0.982 71 E CA 1.118 57.510 56.400 -0.015 0.000 0.823 71 E CB 0.157 29.826 29.700 -0.051 0.000 0.766 71 E HN 0.731 nan 8.360 nan 0.000 0.468 72 D N -0.621 119.806 120.400 0.044 0.000 2.214 72 D HA -0.158 4.482 4.640 0.000 0.000 0.217 72 D C 0.643 177.003 176.300 0.100 0.000 0.973 72 D CA 0.166 54.202 54.000 0.060 0.000 0.880 72 D CB -0.888 39.952 40.800 0.067 0.000 1.031 72 D HN 0.042 nan 8.370 nan 0.000 0.468 73 Y N 1.744 122.037 120.300 -0.010 0.000 2.531 73 Y HA 0.220 4.770 4.550 0.000 0.000 0.347 73 Y C 0.167 176.053 175.900 -0.023 0.000 1.024 73 Y CA -0.335 57.758 58.100 -0.012 0.000 1.306 73 Y CB 0.608 39.067 38.460 -0.001 0.000 1.149 73 Y HN -0.269 nan 8.280 nan 0.000 0.527 74 K N 7.044 127.253 120.400 -0.318 0.000 2.805 74 K HA 0.202 4.522 4.320 0.000 0.000 0.227 74 K C -0.815 175.523 176.600 -0.437 0.000 1.207 74 K CA -0.158 55.955 56.287 -0.290 0.000 1.153 74 K CB 0.161 32.545 32.500 -0.193 0.000 1.688 74 K HN 0.671 nan 8.250 nan 0.000 0.467 75 K N 0.814 120.876 120.400 -0.564 0.000 2.562 75 K HA 0.371 4.691 4.320 0.000 0.000 0.267 75 K C -3.001 173.498 176.600 -0.168 0.000 0.938 75 K CA -1.608 54.404 56.287 -0.458 0.000 0.840 75 K CB 2.016 34.127 32.500 -0.648 0.000 1.390 75 K HN -0.148 nan 8.250 nan 0.000 0.428 76 P HA 0.003 nan 4.420 nan 0.000 0.265 76 P C -1.218 176.196 177.300 0.190 0.000 1.193 76 P CA -0.284 62.878 63.100 0.102 0.000 0.765 76 P CB 0.374 32.114 31.700 0.067 0.000 0.823 77 L N 6.337 127.683 121.223 0.205 0.000 2.408 77 L HA 0.454 4.794 4.340 0.000 0.000 0.257 77 L C -2.388 174.521 176.870 0.065 0.000 1.053 77 L CA -2.364 52.573 54.840 0.161 0.000 0.922 77 L CB 0.670 42.810 42.059 0.135 0.000 1.261 77 L HN 0.220 nan 8.230 nan 0.000 0.458 78 P HA 0.359 nan 4.420 nan 0.000 0.274 78 P C -2.882 174.455 177.300 0.061 0.000 1.246 78 P CA -1.498 61.614 63.100 0.022 0.000 0.795 78 P CB 0.194 31.907 31.700 0.022 0.000 1.006 79 P HA 0.098 nan 4.420 nan 0.000 0.274 79 P C -0.182 177.216 177.300 0.163 0.000 1.231 79 P CA -0.150 63.067 63.100 0.195 0.000 0.790 79 P CB 0.510 32.377 31.700 0.280 0.000 0.951 80 c N 2.610 121.294 118.600 0.140 0.000 2.595 80 c HA 0.201 4.771 4.570 0.000 0.000 0.384 80 c C 2.599 176.736 174.090 0.077 0.000 1.289 80 c CA -0.331 56.050 56.329 0.087 0.000 2.372 80 c CB -0.621 41.923 42.510 0.056 0.000 2.593 80 c HN 0.752 nan 8.230 nan 0.000 0.639 81 R N 1.277 121.806 120.500 0.048 0.000 2.117 81 R HA -0.162 4.178 4.340 0.000 0.000 0.243 81 R C 2.179 178.463 176.300 -0.027 0.000 1.143 81 R CA 2.368 58.480 56.100 0.020 0.000 0.968 81 R CB -0.350 29.959 30.300 0.014 0.000 0.863 81 R HN 0.938 nan 8.270 nan 0.000 0.444 82 S N -0.263 115.427 115.700 -0.018 0.000 2.383 82 S HA -0.130 4.340 4.470 0.000 0.000 0.229 82 S C 2.048 176.611 174.600 -0.063 0.000 1.030 82 S CA 1.519 59.695 58.200 -0.039 0.000 1.002 82 S CB -0.660 62.529 63.200 -0.019 0.000 0.829 82 S HN 0.177 nan 8.310 nan 0.000 0.467 83 V N 1.280 121.177 119.914 -0.027 0.000 2.295 83 V HA -0.217 3.904 4.120 0.000 0.000 0.246 83 V C 2.903 178.862 176.094 -0.224 0.000 1.049 83 V CA 1.712 64.001 62.300 -0.018 0.000 1.024 83 V CB -1.251 30.675 31.823 0.170 0.000 0.648 83 V HN 0.829 nan 8.190 nan 0.000 0.447 84 c N 0.378 118.747 118.600 -0.384 0.000 2.429 84 c HA -0.140 4.430 4.570 0.000 0.000 0.277 84 c C 2.833 176.621 174.090 -0.503 0.000 1.262 84 c CA 1.214 57.050 56.329 -0.823 0.000 1.733 84 c CB -1.067 41.129 42.510 -0.523 0.000 2.010 84 c HN 0.610 nan 8.230 nan 0.000 0.483 85 E N 0.438 120.459 120.200 -0.297 0.000 2.110 85 E HA -0.174 4.176 4.350 0.000 0.000 0.193 85 E C 2.368 178.812 176.600 -0.261 0.000 0.988 85 E CA 1.132 57.376 56.400 -0.259 0.000 0.804 85 E CB -0.457 29.149 29.700 -0.157 0.000 0.745 85 E HN 0.699 nan 8.360 nan 0.000 0.458 86 R N 0.404 120.782 120.500 -0.204 0.000 2.075 86 R HA -0.013 4.327 4.340 0.000 0.000 0.232 86 R C 2.399 178.592 176.300 -0.177 0.000 1.126 86 R CA 1.088 57.098 56.100 -0.151 0.000 0.963 86 R CB -0.322 29.926 30.300 -0.085 0.000 0.858 86 R HN 0.096 nan 8.270 nan 0.000 0.435 87 A N 1.677 124.368 122.820 -0.215 0.000 1.902 87 A HA -0.210 4.110 4.320 0.000 0.000 0.217 87 A C 2.105 179.484 177.584 -0.342 0.000 1.181 87 A CA 1.502 53.451 52.037 -0.146 0.000 0.623 87 A CB -0.371 18.598 19.000 -0.052 0.000 0.818 87 A HN 0.221 nan 8.150 nan 0.000 0.443 88 K N -0.325 119.629 120.400 -0.743 0.000 2.026 88 K HA -0.080 4.240 4.320 0.000 0.000 0.208 88 K C 2.163 178.385 176.600 -0.630 0.000 1.048 88 K CA 1.235 56.736 56.287 -1.311 0.000 0.929 88 K CB -0.355 31.282 32.500 -1.438 0.000 0.713 88 K HN 0.342 nan 8.250 nan 0.000 0.439 89 A N 0.583 123.167 122.820 -0.393 0.000 1.940 89 A HA -0.094 4.226 4.320 0.000 0.000 0.219 89 A C 2.271 179.770 177.584 -0.141 0.000 1.176 89 A CA 1.968 53.872 52.037 -0.223 0.000 0.631 89 A CB -0.960 17.942 19.000 -0.163 0.000 0.814 89 A HN 0.576 nan 8.150 nan 0.000 0.446 90 G N -2.029 106.696 108.800 -0.125 0.000 2.453 90 G HA2 -0.034 3.926 3.960 0.000 0.000 0.215 90 G HA3 -0.034 3.926 3.960 0.000 0.000 0.215 90 G C 1.275 176.180 174.900 0.008 0.000 1.147 90 G CA 1.304 46.378 45.100 -0.042 0.000 0.802 90 G HN 0.536 nan 8.290 nan 0.000 0.535 91 c N -0.148 118.460 118.600 0.014 0.000 2.964 91 c HA 0.547 5.117 4.570 0.000 0.000 0.358 91 c C 3.199 177.410 174.090 0.202 0.000 1.289 91 c CA 0.041 56.460 56.329 0.150 0.000 1.856 91 c CB 0.039 42.731 42.510 0.304 0.000 2.488 91 c HN 0.497 nan 8.230 nan 0.000 0.604 92 A N 2.514 125.386 122.820 0.086 0.000 1.883 92 A HA -0.119 4.201 4.320 0.000 0.000 0.217 92 A C -0.028 177.654 177.584 0.163 0.000 1.186 92 A CA 2.021 54.167 52.037 0.181 0.000 0.624 92 A CB -1.809 17.169 19.000 -0.037 0.000 0.822 92 A HN 0.431 nan 8.150 nan 0.000 0.444 93 P HA -0.159 nan 4.420 nan 0.000 0.215 93 P C 1.663 179.041 177.300 0.131 0.000 1.153 93 P CA 0.979 64.130 63.100 0.086 0.000 0.853 93 P CB -0.081 31.646 31.700 0.045 0.000 0.788 94 L N -1.397 119.920 121.223 0.157 0.000 2.017 94 L HA -0.147 4.193 4.340 0.000 0.000 0.208 94 L C 2.318 179.372 176.870 0.307 0.000 1.073 94 L CA 1.974 56.942 54.840 0.213 0.000 0.745 94 L CB -1.211 40.966 42.059 0.198 0.000 0.894 94 L HN -0.093 nan 8.230 nan 0.000 0.432 95 M N -1.121 118.653 119.600 0.290 0.000 2.080 95 M HA -0.232 4.248 4.480 0.000 0.000 0.260 95 M C 2.357 178.882 176.300 0.376 0.000 1.068 95 M CA 1.762 57.260 55.300 0.329 0.000 1.109 95 M CB -0.391 32.407 32.600 0.330 0.000 1.342 95 M HN 0.202 nan 8.290 nan 0.000 0.405 96 R N -0.104 120.562 120.500 0.276 0.000 2.120 96 R HA -0.193 4.147 4.340 0.000 0.000 0.234 96 R C 2.172 178.566 176.300 0.157 0.000 1.123 96 R CA 1.369 57.591 56.100 0.204 0.000 0.975 96 R CB -0.511 29.872 30.300 0.138 0.000 0.866 96 R HN 0.539 nan 8.270 nan 0.000 0.446 97 Q N 0.219 120.102 119.800 0.138 0.000 2.135 97 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 97 Q C 0.681 176.616 176.000 -0.109 0.000 0.981 97 Q CA 1.597 57.388 55.803 -0.021 0.000 0.856 97 Q CB 0.053 28.734 28.738 -0.094 0.000 0.902 97 Q HN 0.450 nan 8.270 nan 0.000 0.425 98 Y N -1.248 119.156 120.300 0.173 0.000 2.461 98 Y HA 0.284 4.834 4.550 0.000 0.000 0.277 98 Y C 1.215 177.281 175.900 0.276 0.000 1.182 98 Y CA 0.448 58.689 58.100 0.235 0.000 1.276 98 Y CB 0.981 39.599 38.460 0.264 0.000 1.087 98 Y HN 0.291 nan 8.280 nan 0.000 0.519 99 G N -0.473 108.471 108.800 0.239 0.000 2.130 99 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 99 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 99 G C -0.432 174.293 174.900 -0.290 0.000 0.999 99 G CA -0.487 44.582 45.100 -0.050 0.000 0.686 99 G HN 0.168 nan 8.290 nan 0.000 0.515 100 F N 0.647 120.664 119.950 0.112 0.000 2.520 100 F HA 0.805 5.332 4.527 0.000 0.000 0.322 100 F C 0.558 176.434 175.800 0.125 0.000 1.103 100 F CA -0.549 57.508 58.000 0.096 0.000 0.926 100 F CB 1.935 40.978 39.000 0.073 0.000 1.154 100 F HN 0.302 nan 8.300 nan 0.000 0.453 101 A N 2.635 125.612 122.820 0.261 0.000 2.271 101 A HA 0.284 4.605 4.320 0.000 0.000 0.288 101 A C -0.793 176.991 177.584 0.334 0.000 1.094 101 A CA -0.611 51.580 52.037 0.257 0.000 0.828 101 A CB 0.487 19.597 19.000 0.183 0.000 1.091 101 A HN 0.911 nan 8.150 nan 0.000 0.493 102 W N 1.768 123.158 121.300 0.151 0.000 2.322 102 W HA 0.242 4.902 4.660 0.000 0.000 0.328 102 W C -2.467 174.161 176.519 0.181 0.000 1.395 102 W CA -1.458 55.991 57.345 0.173 0.000 1.267 102 W CB 0.250 29.793 29.460 0.137 0.000 1.259 102 W HN 0.407 nan 8.180 nan 0.000 0.560 103 P HA -0.142 nan 4.420 nan 0.000 0.262 103 P C 0.512 177.784 177.300 -0.045 0.000 1.182 103 P CA 0.755 63.794 63.100 -0.103 0.000 0.761 103 P CB 0.583 32.218 31.700 -0.110 0.000 0.795 104 D N 2.927 123.358 120.400 0.051 0.000 2.149 104 D HA -0.198 4.442 4.640 0.000 0.000 0.198 104 D C 1.571 177.931 176.300 0.101 0.000 0.990 104 D CA 1.367 55.425 54.000 0.097 0.000 0.839 104 D CB 0.037 40.888 40.800 0.085 0.000 0.948 104 D HN 0.232 nan 8.370 nan 0.000 0.460 105 R N -0.865 119.672 120.500 0.060 0.000 2.193 105 R HA -0.028 4.312 4.340 0.000 0.000 0.229 105 R C 1.126 177.517 176.300 0.152 0.000 1.110 105 R CA 0.797 56.959 56.100 0.104 0.000 0.988 105 R CB -0.028 30.221 30.300 -0.085 0.000 0.871 105 R HN 0.345 nan 8.270 nan 0.000 0.458 106 M N 1.470 121.120 119.600 0.082 0.000 2.493 106 M HA 0.062 4.542 4.480 0.000 0.000 0.244 106 M C -0.100 176.487 176.300 0.478 0.000 1.182 106 M CA 0.051 55.484 55.300 0.222 0.000 0.981 106 M CB -0.101 32.455 32.600 -0.074 0.000 1.551 106 M HN 0.045 nan 8.290 nan 0.000 0.476 107 R N -0.797 119.911 120.500 0.347 0.000 2.538 107 R HA 0.053 4.393 4.340 0.000 0.000 0.282 107 R C 0.538 177.020 176.300 0.303 0.000 1.009 107 R CA 0.014 56.328 56.100 0.357 0.000 1.063 107 R CB 0.081 30.518 30.300 0.229 0.000 0.945 107 R HN 0.115 nan 8.270 nan 0.000 0.414 108 c N 1.889 120.630 118.600 0.236 0.000 2.485 108 c HA -0.057 4.514 4.570 0.000 0.000 0.277 108 c C 2.003 176.146 174.090 0.088 0.000 1.376 108 c CA 0.595 57.000 56.329 0.127 0.000 1.759 108 c CB -0.872 41.642 42.510 0.007 0.000 1.970 108 c HN 1.010 nan 8.230 nan 0.000 0.509 109 D N 2.438 122.887 120.400 0.083 0.000 2.265 109 D HA -0.228 4.412 4.640 0.000 0.000 0.208 109 D C 1.825 178.161 176.300 0.059 0.000 0.977 109 D CA 1.075 55.110 54.000 0.058 0.000 0.871 109 D CB -0.559 40.274 40.800 0.055 0.000 0.925 109 D HN 0.672 nan 8.370 nan 0.000 0.485 110 R N 0.105 120.650 120.500 0.075 0.000 2.310 110 R HA 0.242 4.582 4.340 0.000 0.000 0.202 110 R C 0.747 177.081 176.300 0.056 0.000 0.933 110 R CA -0.236 55.900 56.100 0.060 0.000 1.054 110 R CB -0.194 30.143 30.300 0.061 0.000 0.985 110 R HN 0.129 nan 8.270 nan 0.000 0.489 111 L N 3.049 124.315 121.223 0.071 0.000 2.357 111 L HA 0.437 4.777 4.340 0.000 0.000 0.273 111 L C -1.960 174.941 176.870 0.051 0.000 1.080 111 L CA -2.629 52.253 54.840 0.071 0.000 0.803 111 L CB 1.036 43.160 42.059 0.108 0.000 1.174 111 L HN -0.045 nan 8.230 nan 0.000 0.443 112 P HA 0.154 nan 4.420 nan 0.000 0.274 112 P C -1.021 176.300 177.300 0.035 0.000 1.231 112 P CA -0.412 62.710 63.100 0.036 0.000 0.790 112 P CB 1.005 32.727 31.700 0.036 0.000 0.951 113 E N 0.623 120.838 120.200 0.025 0.000 2.250 113 E HA 0.180 4.530 4.350 0.000 0.000 0.269 113 E C -0.011 176.600 176.600 0.019 0.000 1.018 113 E CA -0.751 55.660 56.400 0.020 0.000 0.873 113 E CB 0.751 30.458 29.700 0.012 0.000 1.134 113 E HN 0.408 nan 8.360 nan 0.000 0.403 114 Q N -0.031 119.778 119.800 0.015 0.000 2.330 114 Q HA 0.210 4.550 4.340 0.000 0.000 0.279 114 Q C 0.733 176.739 176.000 0.009 0.000 1.024 114 Q CA 0.745 56.555 55.803 0.013 0.000 0.900 114 Q CB 0.499 29.243 28.738 0.009 0.000 1.221 114 Q HN 0.931 nan 8.270 nan 0.000 0.396 115 G N 2.215 111.020 108.800 0.008 0.000 2.176 115 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 115 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 115 G C -0.016 174.889 174.900 0.009 0.000 0.979 115 G CA 0.228 45.332 45.100 0.006 0.000 0.641 115 G HN 0.852 nan 8.290 nan 0.000 0.530 116 N N 0.863 119.571 118.700 0.012 0.000 2.453 116 N HA 0.506 5.246 4.740 0.000 0.000 0.253 116 N C -0.559 174.959 175.510 0.014 0.000 1.252 116 N CA -0.725 52.333 53.050 0.014 0.000 0.917 116 N CB 0.970 39.468 38.487 0.017 0.000 1.117 116 N HN 0.122 nan 8.380 nan 0.000 0.442 117 P HA 0.076 nan 4.420 nan 0.000 0.249 117 P C -0.530 176.781 177.300 0.018 0.000 1.229 117 P CA 0.550 63.658 63.100 0.014 0.000 0.788 117 P CB 0.471 32.177 31.700 0.011 0.000 1.072 118 D N -0.246 120.166 120.400 0.021 0.000 2.615 118 D HA 0.055 4.695 4.640 0.000 0.000 0.259 118 D C 0.269 176.591 176.300 0.036 0.000 0.999 118 D CA 1.040 55.055 54.000 0.024 0.000 0.938 118 D CB 0.355 41.166 40.800 0.019 0.000 1.121 118 D HN 0.116 nan 8.370 nan 0.000 0.487 119 T N 1.379 115.957 114.554 0.041 0.000 2.886 119 T HA 0.451 4.801 4.350 0.000 0.000 0.292 119 T C 0.091 174.826 174.700 0.057 0.000 1.012 119 T CA -0.637 61.499 62.100 0.061 0.000 0.982 119 T CB 2.401 71.303 68.868 0.056 0.000 1.018 119 T HN -0.114 nan 8.240 nan 0.000 0.451 120 L N 2.731 123.998 121.223 0.074 0.000 2.397 120 L HA 0.547 4.888 4.340 0.000 0.000 0.271 120 L C 0.627 177.513 176.870 0.028 0.000 1.148 120 L CA -0.564 54.287 54.840 0.018 0.000 0.825 120 L CB 0.261 42.278 42.059 -0.071 0.000 1.117 120 L HN 0.869 nan 8.230 nan 0.000 0.456 121 c N 2.042 120.653 118.600 0.018 0.000 3.080 121 c HA 0.723 5.293 4.570 0.000 0.000 0.307 121 c C -0.382 173.734 174.090 0.042 0.000 1.311 121 c CA -1.154 55.199 56.329 0.041 0.000 1.533 121 c CB 1.953 44.495 42.510 0.053 0.000 1.970 121 c HN 0.688 nan 8.230 nan 0.000 0.467 122 M N 2.779 122.428 119.600 0.083 0.000 2.268 122 M HA 0.495 4.975 4.480 0.000 0.000 0.344 122 M C -1.082 175.261 176.300 0.071 0.000 1.106 122 M CA 0.454 55.811 55.300 0.095 0.000 1.010 122 M CB 1.368 34.071 32.600 0.171 0.000 1.649 122 M HN 0.985 nan 8.290 nan 0.000 0.443 123 D N 2.055 122.456 120.400 0.001 0.000 2.616 123 D HA 0.214 4.854 4.640 0.000 0.000 0.238 123 D C -0.010 176.289 176.300 -0.002 0.000 1.354 123 D CA -0.290 53.675 54.000 -0.058 0.000 0.970 123 D CB 0.815 41.617 40.800 0.004 0.000 1.369 123 D HN 0.564 nan 8.370 nan 0.000 0.585 124 Y N 0.883 121.034 120.300 -0.249 0.000 2.333 124 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 124 Y C 1.023 176.852 175.900 -0.118 0.000 1.144 124 Y CA 0.241 58.212 58.100 -0.214 0.000 1.228 124 Y CB 0.527 38.811 38.460 -0.294 0.000 0.985 124 Y HN 0.182 nan 8.280 nan 0.000 0.542 125 E N 1.450 121.687 120.200 0.062 0.000 2.283 125 E HA 0.236 4.586 4.350 0.000 0.000 0.278 125 E C -0.430 176.179 176.600 0.015 0.000 1.027 125 E CA -0.207 56.210 56.400 0.028 0.000 0.843 125 E CB 2.007 31.716 29.700 0.015 0.000 1.062 125 E HN 0.293 nan 8.360 nan 0.000 0.401 126 R N 0.000 120.504 120.500 0.007 0.000 2.786 126 R HA 0.000 4.340 4.340 0.000 0.000 0.208 126 R CA 0.000 56.101 56.100 0.002 0.000 0.921 126 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535