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 1t60_1_T DATA FIRST_RESID 3 DATA SEQUENCE DHGFLVTRHS QTTDDPQcPP GTKILYHGYS LLYVQGNERA HGQDLGTAGS DATA SEQUENCE cLRKFSTMPF LFcNINNVcN FASRNDYSYW LSTPEPMPMS MAPITGENIR DATA SEQUENCE PFISRcAVcE APAMVMAVHS QTIQIPQcPT GWSSLWIGYS FVMHTSAGAE DATA SEQUENCE GSGQALASPG ScLEEFRSAP FIEcHGRGTc NYYANAYSFW LATIERSEMF DATA SEQUENCE KKPTPSTLKA GELRTHVSRc QVcMRRT 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.179 176.300 -0.202 0.000 2.045 3 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 3 D CB 0.000 40.868 40.800 0.113 0.000 0.688 4 H N -0.299 118.720 119.070 -0.085 0.000 2.553 4 H HA 0.559 5.115 4.556 0.000 0.000 0.265 4 H C 0.788 175.850 175.328 -0.442 0.000 0.964 4 H CA 1.179 57.054 56.048 -0.287 0.000 1.156 4 H CB 1.276 30.826 29.762 -0.354 0.000 1.411 4 H HN 0.325 nan 8.280 nan 0.000 0.558 5 G N -0.006 108.585 108.800 -0.349 0.000 2.337 5 G HA2 -0.186 3.774 3.960 0.000 0.000 0.134 5 G HA3 -0.186 3.774 3.960 0.000 0.000 0.134 5 G C -0.505 174.217 174.900 -0.296 0.000 1.052 5 G CA -0.749 44.196 45.100 -0.257 0.000 0.737 5 G HN 0.149 nan 8.290 nan 0.000 0.485 6 F N -0.274 119.709 119.950 0.055 0.000 2.371 6 F HA 0.802 5.329 4.527 0.000 0.000 0.329 6 F C 1.023 176.846 175.800 0.039 0.000 1.107 6 F CA -0.715 57.311 58.000 0.045 0.000 1.137 6 F CB 1.145 40.165 39.000 0.034 0.000 1.214 6 F HN 0.009 nan 8.300 nan 0.000 0.536 7 L N 2.306 123.668 121.223 0.232 0.000 2.388 7 L HA 0.742 5.082 4.340 0.000 0.000 0.264 7 L C -1.137 175.811 176.870 0.130 0.000 0.998 7 L CA -1.125 53.799 54.840 0.140 0.000 0.817 7 L CB 2.272 44.392 42.059 0.101 0.000 1.338 7 L HN 0.402 nan 8.230 nan 0.000 0.414 8 V N 1.080 121.053 119.914 0.098 0.000 2.709 8 V HA 0.650 4.770 4.120 0.000 0.000 0.308 8 V C -0.633 175.516 176.094 0.092 0.000 1.062 8 V CA 0.087 62.458 62.300 0.119 0.000 0.901 8 V CB 2.386 34.288 31.823 0.131 0.000 1.003 8 V HN 0.827 nan 8.190 nan 0.000 0.425 9 T N 7.229 121.860 114.554 0.129 0.000 2.829 9 T HA 0.610 4.960 4.350 0.000 0.000 0.280 9 T C -0.565 174.158 174.700 0.039 0.000 0.999 9 T CA -0.489 61.621 62.100 0.018 0.000 0.983 9 T CB 1.308 70.186 68.868 0.017 0.000 0.968 9 T HN 0.725 nan 8.240 nan 0.000 0.446 10 R N 1.348 121.730 120.500 -0.196 0.000 2.750 10 R HA 0.402 4.742 4.340 0.000 0.000 0.281 10 R C -1.217 174.786 176.300 -0.495 0.000 0.972 10 R CA -0.714 55.192 56.100 -0.323 0.000 0.912 10 R CB 1.326 31.414 30.300 -0.353 0.000 1.187 10 R HN 0.701 nan 8.270 nan 0.000 0.464 11 H N 1.011 120.005 119.070 -0.127 0.000 2.489 11 H HA 0.124 4.680 4.556 0.000 0.000 0.343 11 H C 0.789 176.064 175.328 -0.089 0.000 1.086 11 H CA -0.223 55.800 56.048 -0.041 0.000 1.198 11 H CB 2.393 32.179 29.762 0.039 0.000 1.490 11 H HN 0.739 nan 8.280 nan 0.000 0.504 12 S N 1.980 117.706 115.700 0.045 0.000 2.425 12 S HA -0.113 4.357 4.470 0.000 0.000 0.225 12 S C 0.713 175.331 174.600 0.030 0.000 1.024 12 S CA 0.443 58.643 58.200 -0.001 0.000 0.951 12 S CB 0.127 63.324 63.200 -0.005 0.000 0.796 12 S HN 0.766 nan 8.310 nan 0.000 0.498 13 Q N 0.962 120.811 119.800 0.082 0.000 2.503 13 Q HA -0.149 4.191 4.340 0.000 0.000 0.267 13 Q C 0.022 176.050 176.000 0.047 0.000 1.030 13 Q CA 0.964 56.814 55.803 0.077 0.000 1.041 13 Q CB -2.527 26.244 28.738 0.055 0.000 1.406 13 Q HN 0.934 nan 8.270 nan 0.000 0.524 14 T N -6.340 108.236 114.554 0.036 0.000 2.681 14 T HA 0.447 4.797 4.350 0.000 0.000 0.296 14 T C 0.853 175.552 174.700 -0.002 0.000 1.157 14 T CA -0.154 61.947 62.100 0.003 0.000 1.025 14 T CB 1.393 70.251 68.868 -0.016 0.000 1.441 14 T HN 0.097 nan 8.240 nan 0.000 0.504 15 T N -1.718 112.818 114.554 -0.031 0.000 3.148 15 T HA 0.194 4.544 4.350 0.000 0.000 0.253 15 T C -0.046 174.621 174.700 -0.055 0.000 1.134 15 T CA 0.037 62.113 62.100 -0.040 0.000 1.051 15 T CB -0.438 68.395 68.868 -0.058 0.000 0.959 15 T HN 0.576 nan 8.240 nan 0.000 0.525 16 D N 2.386 122.756 120.400 -0.051 0.000 2.225 16 D HA 0.278 4.918 4.640 0.000 0.000 0.249 16 D C -0.491 175.768 176.300 -0.068 0.000 1.052 16 D CA -0.420 53.541 54.000 -0.065 0.000 0.909 16 D CB 1.112 41.880 40.800 -0.053 0.000 1.186 16 D HN 0.187 nan 8.370 nan 0.000 0.431 17 D N 2.076 122.411 120.400 -0.109 0.000 2.424 17 D HA 0.151 4.791 4.640 0.000 0.000 0.244 17 D C -1.843 174.442 176.300 -0.024 0.000 1.134 17 D CA -0.805 53.135 54.000 -0.100 0.000 0.881 17 D CB 0.624 41.208 40.800 -0.361 0.000 1.191 17 D HN 0.109 nan 8.370 nan 0.000 0.445 18 P HA 0.113 nan 4.420 nan 0.000 0.281 18 P C -0.514 176.816 177.300 0.050 0.000 1.249 18 P CA -0.682 62.416 63.100 -0.002 0.000 0.810 18 P CB 1.099 32.760 31.700 -0.064 0.000 1.008 19 Q N 0.592 120.404 119.800 0.021 0.000 2.259 19 Q HA 0.215 4.555 4.340 0.000 0.000 0.249 19 Q C -0.092 175.927 176.000 0.031 0.000 0.914 19 Q CA -0.200 55.632 55.803 0.048 0.000 0.904 19 Q CB 0.874 29.633 28.738 0.034 0.000 1.213 19 Q HN 0.488 nan 8.270 nan 0.000 0.428 20 c N 4.949 123.571 118.600 0.036 0.000 2.662 20 c HA 0.202 4.772 4.570 0.000 0.000 0.420 20 c C -1.338 172.792 174.090 0.067 0.000 1.314 20 c CA -0.708 55.640 56.329 0.030 0.000 1.963 20 c CB -0.371 42.145 42.510 0.010 0.000 2.686 20 c HN 0.637 nan 8.230 nan 0.000 0.609 21 P HA 0.228 nan 4.420 nan 0.000 0.273 21 P C -2.682 174.673 177.300 0.091 0.000 1.250 21 P CA -1.136 62.045 63.100 0.137 0.000 0.793 21 P CB -0.460 31.382 31.700 0.237 0.000 1.011 22 P HA 0.042 nan 4.420 nan 0.000 0.265 22 P C 1.031 178.358 177.300 0.045 0.000 1.187 22 P CA 1.477 64.609 63.100 0.054 0.000 0.766 22 P CB -0.266 31.464 31.700 0.049 0.000 0.820 23 G N 1.040 109.860 108.800 0.033 0.000 2.179 23 G HA2 -0.206 3.755 3.960 0.000 0.000 0.260 23 G HA3 -0.206 3.755 3.960 0.000 0.000 0.260 23 G C 0.269 175.188 174.900 0.031 0.000 0.977 23 G CA 0.448 45.563 45.100 0.024 0.000 0.641 23 G HN 0.880 nan 8.290 nan 0.000 0.533 24 T N -1.821 112.757 114.554 0.040 0.000 2.924 24 T HA 0.727 5.077 4.350 0.000 0.000 0.291 24 T C -0.468 174.251 174.700 0.032 0.000 1.045 24 T CA -0.030 62.095 62.100 0.042 0.000 1.015 24 T CB 2.362 71.262 68.868 0.054 0.000 1.103 24 T HN 0.902 nan 8.240 nan 0.000 0.496 25 K N 1.648 122.063 120.400 0.026 0.000 2.259 25 K HA 0.662 4.982 4.320 0.000 0.000 0.252 25 K C -0.646 175.950 176.600 -0.007 0.000 0.936 25 K CA -1.139 55.158 56.287 0.016 0.000 0.810 25 K CB 1.707 34.220 32.500 0.022 0.000 1.143 25 K HN 0.515 nan 8.250 nan 0.000 0.427 26 I N 2.962 123.520 120.570 -0.020 0.000 2.775 26 I HA -0.106 4.064 4.170 0.000 0.000 0.290 26 I C 0.228 176.315 176.117 -0.051 0.000 1.203 26 I CA -0.174 61.078 61.300 -0.080 0.000 1.433 26 I CB 0.612 38.575 38.000 -0.062 0.000 1.354 26 I HN 0.898 nan 8.210 nan 0.000 0.579 27 L N 7.976 129.141 121.223 -0.097 0.000 2.519 27 L HA 0.383 4.723 4.340 0.000 0.000 0.194 27 L C -0.827 176.118 176.870 0.124 0.000 1.072 27 L CA 0.400 55.254 54.840 0.023 0.000 0.845 27 L CB 0.009 42.090 42.059 0.036 0.000 1.138 27 L HN 0.750 nan 8.230 nan 0.000 0.487 28 Y N -3.173 117.060 120.300 -0.111 0.000 2.687 28 Y HA 0.543 5.093 4.550 0.000 0.000 0.338 28 Y C -1.263 174.522 175.900 -0.192 0.000 1.189 28 Y CA -1.633 56.421 58.100 -0.077 0.000 1.097 28 Y CB 0.181 38.647 38.460 0.011 0.000 1.342 28 Y HN 0.005 nan 8.280 nan 0.000 0.461 29 H N 0.498 119.654 119.070 0.144 0.000 2.595 29 H HA 0.923 5.479 4.556 0.000 0.000 0.346 29 H C 0.274 175.698 175.328 0.160 0.000 1.181 29 H CA 0.005 56.069 56.048 0.026 0.000 1.242 29 H CB 2.062 31.811 29.762 -0.021 0.000 1.652 29 H HN 1.103 nan 8.280 nan 0.000 0.548 30 G N -0.513 108.392 108.800 0.175 0.000 2.500 30 G HA2 0.260 4.220 3.960 0.000 0.000 0.299 30 G HA3 0.260 4.220 3.960 0.000 0.000 0.299 30 G C -1.938 172.948 174.900 -0.025 0.000 1.242 30 G CA -0.724 44.466 45.100 0.149 0.000 0.859 30 G HN 0.399 nan 8.290 nan 0.000 0.481 31 Y N 0.473 120.999 120.300 0.376 0.000 2.387 31 Y HA 0.578 5.128 4.550 0.000 0.000 0.336 31 Y C 0.633 176.900 175.900 0.612 0.000 1.067 31 Y CA -0.614 57.746 58.100 0.432 0.000 1.114 31 Y CB 2.335 41.024 38.460 0.381 0.000 1.208 31 Y HN 0.275 nan 8.280 nan 0.000 0.458 32 S N 3.696 119.839 115.700 0.738 0.000 2.423 32 S HA 0.185 4.655 4.470 0.000 0.000 0.302 32 S C -0.562 174.374 174.600 0.561 0.000 1.143 32 S CA -0.422 58.152 58.200 0.623 0.000 1.080 32 S CB -0.395 63.085 63.200 0.467 0.000 1.081 32 S HN 0.440 nan 8.310 nan 0.000 0.522 33 L N 5.093 126.475 121.223 0.264 0.000 2.265 33 L HA 0.392 4.732 4.340 0.000 0.000 0.288 33 L C 0.584 177.366 176.870 -0.146 0.000 1.058 33 L CA -0.102 54.566 54.840 -0.286 0.000 0.809 33 L CB 0.839 42.626 42.059 -0.453 0.000 1.179 33 L HN 0.540 nan 8.230 nan 0.000 0.429 34 L N 6.128 127.248 121.223 -0.172 0.000 2.130 34 L HA 0.295 4.635 4.340 0.000 0.000 0.200 34 L C -0.409 176.488 176.870 0.045 0.000 1.075 34 L CA 1.075 55.877 54.840 -0.063 0.000 0.768 34 L CB -0.167 41.827 42.059 -0.108 0.000 0.933 34 L HN 0.790 nan 8.230 nan 0.000 0.451 35 Y N -3.074 117.093 120.300 -0.222 0.000 2.774 35 Y HA 0.528 5.078 4.550 0.000 0.000 0.346 35 Y C -1.087 174.801 175.900 -0.020 0.000 1.222 35 Y CA -1.593 56.410 58.100 -0.162 0.000 1.088 35 Y CB 0.103 38.473 38.460 -0.149 0.000 1.354 35 Y HN -0.093 nan 8.280 nan 0.000 0.455 36 V N -0.499 119.449 119.914 0.056 0.000 3.113 36 V HA 0.799 4.919 4.120 0.000 0.000 0.316 36 V C -1.156 175.058 176.094 0.201 0.000 1.125 36 V CA -0.947 61.387 62.300 0.057 0.000 1.026 36 V CB 1.901 33.658 31.823 -0.109 0.000 1.080 36 V HN 1.049 nan 8.190 nan 0.000 0.444 37 Q N 0.320 120.298 119.800 0.297 0.000 2.350 37 Q HA 0.647 4.987 4.340 0.000 0.000 0.255 37 Q C -0.666 175.573 176.000 0.399 0.000 0.951 37 Q CA -0.214 55.794 55.803 0.341 0.000 0.751 37 Q CB 1.577 30.557 28.738 0.404 0.000 1.296 37 Q HN 1.346 nan 8.270 nan 0.000 0.453 38 G N 2.728 111.661 108.800 0.222 0.000 2.544 38 G HA2 0.348 4.308 3.960 0.000 0.000 0.313 38 G HA3 0.348 4.308 3.960 0.000 0.000 0.313 38 G C -0.158 174.803 174.900 0.101 0.000 1.316 38 G CA -0.530 44.714 45.100 0.240 0.000 0.944 38 G HN 0.800 nan 8.290 nan 0.000 0.489 39 N N 1.742 120.473 118.700 0.053 0.000 2.727 39 N HA -0.236 4.504 4.740 0.000 0.000 0.249 39 N C 0.824 176.347 175.510 0.022 0.000 1.048 39 N CA 1.504 54.530 53.050 -0.040 0.000 0.714 39 N CB -1.050 37.349 38.487 -0.147 0.000 0.959 39 N HN 0.933 nan 8.380 nan 0.000 0.544 40 E N -3.236 117.024 120.200 0.100 0.000 3.628 40 E HA -0.318 4.032 4.350 0.000 0.000 0.309 40 E C -0.049 176.594 176.600 0.071 0.000 0.839 40 E CA 0.971 57.432 56.400 0.101 0.000 1.123 40 E CB -1.051 28.686 29.700 0.061 0.000 1.568 40 E HN 0.677 nan 8.360 nan 0.000 0.440 41 R N 0.788 121.330 120.500 0.071 0.000 2.393 41 R HA 0.606 4.946 4.340 0.000 0.000 0.315 41 R C -0.494 175.859 176.300 0.090 0.000 0.952 41 R CA 0.176 56.304 56.100 0.047 0.000 0.842 41 R CB 1.230 31.535 30.300 0.008 0.000 1.163 41 R HN 0.093 nan 8.270 nan 0.000 0.450 42 A N 2.977 125.849 122.820 0.087 0.000 2.354 42 A HA 0.265 4.585 4.320 0.000 0.000 0.269 42 A C -0.983 176.684 177.584 0.138 0.000 1.109 42 A CA -0.128 52.002 52.037 0.156 0.000 0.800 42 A CB 0.487 19.517 19.000 0.051 0.000 1.045 42 A HN 0.847 nan 8.150 nan 0.000 0.489 43 H N 0.324 119.438 119.070 0.073 0.000 3.096 43 H HA 0.534 5.090 4.556 0.000 0.000 0.335 43 H C 0.016 175.367 175.328 0.039 0.000 0.990 43 H CA 0.272 56.315 56.048 -0.009 0.000 1.393 43 H CB 0.797 30.524 29.762 -0.058 0.000 1.742 43 H HN 0.891 nan 8.280 nan 0.000 0.501 44 G N 2.280 110.816 108.800 -0.441 0.000 2.531 44 G HA2 0.467 4.427 3.960 0.000 0.000 0.313 44 G HA3 0.467 4.427 3.960 0.000 0.000 0.313 44 G C -1.088 173.544 174.900 -0.447 0.000 1.238 44 G CA -0.697 44.206 45.100 -0.328 0.000 0.994 44 G HN 0.525 nan 8.290 nan 0.000 0.493 45 Q N 0.823 120.500 119.800 -0.206 0.000 2.320 45 Q HA 0.164 4.504 4.340 0.000 0.000 0.268 45 Q C -0.916 175.065 176.000 -0.033 0.000 1.023 45 Q CA -0.595 55.140 55.803 -0.112 0.000 0.744 45 Q CB 2.021 30.730 28.738 -0.047 0.000 1.246 45 Q HN 0.779 nan 8.270 nan 0.000 0.462 46 D N 3.156 123.545 120.400 -0.017 0.000 2.586 46 D HA -0.079 4.561 4.640 0.000 0.000 0.234 46 D C 0.908 177.269 176.300 0.102 0.000 1.132 46 D CA 0.245 54.260 54.000 0.024 0.000 0.860 46 D CB 0.948 41.768 40.800 0.033 0.000 1.159 46 D HN 0.579 nan 8.370 nan 0.000 0.490 47 L N 3.489 124.790 121.223 0.129 0.000 2.450 47 L HA -0.091 4.249 4.340 0.000 0.000 0.224 47 L C 2.264 179.351 176.870 0.361 0.000 1.149 47 L CA 1.009 55.989 54.840 0.234 0.000 0.816 47 L CB -0.184 41.977 42.059 0.170 0.000 0.932 47 L HN 0.520 nan 8.230 nan 0.000 0.449 48 G N -0.953 107.999 108.800 0.254 0.000 3.042 48 G HA2 -0.004 3.956 3.960 0.000 0.000 0.212 48 G HA3 -0.004 3.956 3.960 0.000 0.000 0.212 48 G C 0.670 175.685 174.900 0.191 0.000 1.166 48 G CA 0.495 45.743 45.100 0.247 0.000 0.767 48 G HN 0.363 nan 8.290 nan 0.000 0.546 49 T N -3.686 110.972 114.554 0.174 0.000 2.940 49 T HA 0.625 4.975 4.350 0.000 0.000 0.288 49 T C 1.427 176.214 174.700 0.146 0.000 1.033 49 T CA 0.153 62.337 62.100 0.140 0.000 1.033 49 T CB 1.990 70.925 68.868 0.113 0.000 1.079 49 T HN 0.104 nan 8.240 nan 0.000 0.496 50 A N 0.970 123.868 122.820 0.130 0.000 2.125 50 A HA 0.200 4.520 4.320 0.000 0.000 0.219 50 A C 2.267 179.973 177.584 0.204 0.000 1.156 50 A CA 1.446 53.574 52.037 0.152 0.000 0.671 50 A CB -1.429 17.678 19.000 0.179 0.000 0.794 50 A HN 1.141 nan 8.150 nan 0.000 0.459 51 G N -0.117 108.781 108.800 0.162 0.000 2.509 51 G HA2 -0.079 3.881 3.960 0.000 0.000 0.218 51 G HA3 -0.079 3.881 3.960 0.000 0.000 0.218 51 G C 1.566 176.554 174.900 0.147 0.000 1.124 51 G CA 1.261 46.446 45.100 0.143 0.000 0.776 51 G HN 0.865 nan 8.290 nan 0.000 0.547 52 S N -1.900 113.910 115.700 0.183 0.000 2.605 52 S HA 0.192 4.662 4.470 0.000 0.000 0.217 52 S C 0.500 175.308 174.600 0.347 0.000 0.958 52 S CA -0.330 58.002 58.200 0.220 0.000 0.919 52 S CB -0.242 63.114 63.200 0.260 0.000 0.780 52 S HN 0.153 nan 8.310 nan 0.000 0.507 53 c N 2.406 121.197 118.600 0.319 0.000 2.437 53 c HA 0.687 5.257 4.570 0.000 0.000 0.307 53 c C -0.774 173.597 174.090 0.468 0.000 1.093 53 c CA -0.964 55.585 56.329 0.365 0.000 1.463 53 c CB -0.959 41.652 42.510 0.170 0.000 1.926 53 c HN 0.518 nan 8.230 nan 0.000 0.420 54 L N 5.594 127.118 121.223 0.501 0.000 2.307 54 L HA 0.523 4.863 4.340 0.000 0.000 0.282 54 L C 1.532 178.705 176.870 0.505 0.000 1.051 54 L CA 0.374 55.495 54.840 0.469 0.000 0.804 54 L CB 0.961 43.322 42.059 0.504 0.000 1.197 54 L HN 0.624 nan 8.230 nan 0.000 0.431 55 R N 1.300 121.999 120.500 0.332 0.000 2.148 55 R HA -0.017 4.324 4.340 0.000 0.000 0.227 55 R C -0.194 176.336 176.300 0.384 0.000 1.103 55 R CA 1.141 57.411 56.100 0.284 0.000 0.983 55 R CB 0.064 30.407 30.300 0.071 0.000 0.874 55 R HN 0.489 nan 8.270 nan 0.000 0.451 56 K N -0.152 120.473 120.400 0.375 0.000 2.375 56 K HA 0.253 4.573 4.320 0.000 0.000 0.249 56 K C -1.388 175.344 176.600 0.221 0.000 0.942 56 K CA -0.824 55.654 56.287 0.318 0.000 0.806 56 K CB 2.199 34.801 32.500 0.171 0.000 1.227 56 K HN -0.179 nan 8.250 nan 0.000 0.430 57 F N 0.831 120.594 119.950 -0.312 0.000 2.425 57 F HA 0.589 5.116 4.527 0.000 0.000 0.331 57 F C -0.359 175.242 175.800 -0.333 0.000 1.085 57 F CA -0.044 57.567 58.000 -0.648 0.000 1.028 57 F CB 1.754 39.858 39.000 -1.494 0.000 1.177 57 F HN 0.465 nan 8.300 nan 0.000 0.487 58 S N 1.863 116.694 115.700 -1.449 0.000 2.558 58 S HA 0.216 4.686 4.470 0.000 0.000 0.277 58 S C 0.273 174.284 174.600 -0.981 0.000 1.143 58 S CA -0.073 57.596 58.200 -0.885 0.000 0.865 58 S CB 0.971 64.025 63.200 -0.242 0.000 1.102 58 S HN 0.935 nan 8.310 nan 0.000 0.454 59 T N 0.848 115.065 114.554 -0.562 0.000 3.035 59 T HA 0.122 4.472 4.350 0.000 0.000 0.268 59 T C 0.625 175.230 174.700 -0.159 0.000 1.109 59 T CA 0.858 62.803 62.100 -0.258 0.000 1.119 59 T CB -0.233 68.560 68.868 -0.125 0.000 0.900 59 T HN 0.413 nan 8.240 nan 0.000 0.503 60 M N 2.543 122.033 119.600 -0.183 0.000 2.073 60 M HA 0.377 4.857 4.480 0.000 0.000 0.218 60 M C -2.657 173.610 176.300 -0.054 0.000 0.949 60 M CA -3.094 52.061 55.300 -0.242 0.000 0.722 60 M CB 1.853 34.215 32.600 -0.396 0.000 1.762 60 M HN -0.213 nan 8.290 nan 0.000 0.348 61 P HA 0.151 nan 4.420 nan 0.000 0.253 61 P C -0.704 176.772 177.300 0.292 0.000 1.281 61 P CA 0.426 63.638 63.100 0.187 0.000 0.792 61 P CB -0.566 31.294 31.700 0.267 0.000 1.193 62 F N -0.489 119.574 119.950 0.188 0.000 2.711 62 F HA 0.703 5.230 4.527 0.000 0.000 0.313 62 F C -1.588 174.368 175.800 0.260 0.000 1.141 62 F CA -1.852 56.251 58.000 0.172 0.000 0.941 62 F CB 0.463 39.548 39.000 0.142 0.000 1.349 62 F HN -0.264 nan 8.300 nan 0.000 0.464 63 L N 0.305 121.768 121.223 0.400 0.000 2.301 63 L HA 0.941 5.281 4.340 0.000 0.000 0.249 63 L C -1.205 175.888 176.870 0.373 0.000 1.069 63 L CA -1.514 53.487 54.840 0.269 0.000 0.865 63 L CB 1.511 43.648 42.059 0.132 0.000 1.467 63 L HN 0.867 nan 8.230 nan 0.000 0.419 64 F N -2.000 118.073 119.950 0.206 0.000 2.588 64 F HA 0.920 5.447 4.527 0.000 0.000 0.314 64 F C -0.850 175.010 175.800 0.100 0.000 1.069 64 F CA -1.337 56.757 58.000 0.157 0.000 0.931 64 F CB 1.347 40.442 39.000 0.158 0.000 1.260 64 F HN 0.658 nan 8.300 nan 0.000 0.465 65 c N 2.442 121.223 118.600 0.303 0.000 2.634 65 c HA 0.703 5.273 4.570 0.000 0.000 0.313 65 c C -0.392 173.824 174.090 0.210 0.000 1.198 65 c CA -0.690 55.746 56.329 0.178 0.000 1.605 65 c CB 1.306 43.872 42.510 0.093 0.000 2.196 65 c HN 0.983 nan 8.230 nan 0.000 0.486 66 N N 1.298 120.095 118.700 0.161 0.000 2.563 66 N HA 0.401 5.141 4.740 0.000 0.000 0.288 66 N C 0.882 176.437 175.510 0.075 0.000 1.246 66 N CA -1.005 52.121 53.050 0.128 0.000 0.946 66 N CB 0.267 38.836 38.487 0.136 0.000 1.213 66 N HN 0.570 nan 8.380 nan 0.000 0.578 67 I N -2.632 117.972 120.570 0.058 0.000 2.850 67 I HA -0.060 4.110 4.170 0.000 0.000 0.266 67 I C -0.102 176.035 176.117 0.034 0.000 1.257 67 I CA 1.202 62.525 61.300 0.039 0.000 1.465 67 I CB -1.488 36.529 38.000 0.029 0.000 1.091 67 I HN 0.375 nan 8.210 nan 0.000 0.467 68 N N 2.190 120.913 118.700 0.038 0.000 2.313 68 N HA 0.028 4.768 4.740 0.000 0.000 0.207 68 N C -0.192 175.333 175.510 0.027 0.000 1.141 68 N CA 0.149 53.217 53.050 0.030 0.000 0.830 68 N CB -0.596 37.909 38.487 0.030 0.000 1.008 68 N HN 0.510 nan 8.380 nan 0.000 0.481 69 N N -0.675 118.043 118.700 0.030 0.000 2.735 69 N HA -0.155 4.585 4.740 0.000 0.000 0.248 69 N C -1.324 174.197 175.510 0.019 0.000 1.083 69 N CA 0.081 53.145 53.050 0.024 0.000 0.703 69 N CB -0.870 37.626 38.487 0.016 0.000 1.005 69 N HN -0.067 nan 8.380 nan 0.000 0.550 70 V N 0.655 120.584 119.914 0.026 0.000 2.495 70 V HA 0.478 4.598 4.120 0.000 0.000 0.298 70 V C 0.378 176.473 176.094 0.003 0.000 1.031 70 V CA -0.629 61.678 62.300 0.013 0.000 0.871 70 V CB 1.854 33.689 31.823 0.019 0.000 0.988 70 V HN 0.217 nan 8.190 nan 0.000 0.432 71 c N 4.062 122.637 118.600 -0.041 0.000 2.435 71 c HA 0.599 5.169 4.570 0.000 0.000 0.333 71 c C -0.030 173.935 174.090 -0.209 0.000 1.202 71 c CA -0.984 55.279 56.329 -0.110 0.000 1.830 71 c CB 1.227 43.693 42.510 -0.074 0.000 2.326 71 c HN 0.839 nan 8.230 nan 0.000 0.507 72 N N 1.156 119.558 118.700 -0.497 0.000 2.354 72 N HA 0.475 5.215 4.740 0.000 0.000 0.287 72 N C -1.561 173.662 175.510 -0.479 0.000 1.016 72 N CA -0.295 52.441 53.050 -0.523 0.000 0.871 72 N CB 1.997 40.077 38.487 -0.678 0.000 1.299 72 N HN 0.679 nan 8.380 nan 0.000 0.482 73 F N 2.148 121.892 119.950 -0.344 0.000 2.427 73 F HA 0.486 5.013 4.527 0.000 0.000 0.348 73 F C 0.766 176.447 175.800 -0.199 0.000 1.125 73 F CA -0.739 57.106 58.000 -0.259 0.000 0.989 73 F CB 0.772 39.664 39.000 -0.180 0.000 1.165 73 F HN 0.705 nan 8.300 nan 0.000 0.442 74 A N 3.491 125.819 122.820 -0.819 0.000 2.798 74 A HA -0.265 4.055 4.320 0.000 0.000 0.282 74 A C 1.304 178.646 177.584 -0.404 0.000 1.464 74 A CA 1.398 52.983 52.037 -0.752 0.000 0.844 74 A CB -2.304 15.990 19.000 -1.176 0.000 1.006 74 A HN 0.768 nan 8.150 nan 0.000 0.577 75 S N -1.811 113.741 115.700 -0.247 0.000 2.486 75 S HA 0.135 4.605 4.470 0.000 0.000 0.220 75 S C 1.377 175.946 174.600 -0.051 0.000 1.011 75 S CA 0.810 58.932 58.200 -0.131 0.000 0.921 75 S CB 0.213 63.358 63.200 -0.092 0.000 0.785 75 S HN 0.772 nan 8.310 nan 0.000 0.517 76 R N 1.260 121.769 120.500 0.014 0.000 2.424 76 R HA 0.342 4.682 4.340 0.000 0.000 0.166 76 R C -0.597 175.671 176.300 -0.054 0.000 1.347 76 R CA -0.401 55.722 56.100 0.039 0.000 1.274 76 R CB 0.271 30.672 30.300 0.167 0.000 1.949 76 R HN 0.078 nan 8.270 nan 0.000 0.537 77 N N 1.343 120.009 118.700 -0.057 0.000 2.757 77 N HA 0.190 4.930 4.740 0.000 0.000 0.296 77 N C -1.614 173.771 175.510 -0.209 0.000 1.874 77 N CA -0.066 52.882 53.050 -0.170 0.000 0.885 77 N CB 0.952 39.355 38.487 -0.142 0.000 1.242 77 N HN 0.328 nan 8.380 nan 0.000 0.488 78 D N 0.250 120.549 120.400 -0.167 0.000 2.385 78 D HA 0.414 5.054 4.640 0.000 0.000 0.254 78 D C -0.221 175.987 176.300 -0.153 0.000 1.053 78 D CA 0.072 54.070 54.000 -0.002 0.000 0.992 78 D CB 1.170 42.080 40.800 0.183 0.000 1.145 78 D HN 0.100 nan 8.370 nan 0.000 0.523 79 Y N -0.752 119.636 120.300 0.147 0.000 2.602 79 Y HA 0.504 5.054 4.550 0.000 0.000 0.342 79 Y C 0.237 176.127 175.900 -0.017 0.000 1.029 79 Y CA -1.031 57.056 58.100 -0.022 0.000 1.080 79 Y CB 1.750 40.118 38.460 -0.154 0.000 1.284 79 Y HN 0.223 nan 8.280 nan 0.000 0.485 80 S N -0.049 115.592 115.700 -0.099 0.000 2.548 80 S HA 0.758 5.229 4.470 0.000 0.000 0.276 80 S C -1.992 172.357 174.600 -0.419 0.000 1.129 80 S CA -0.833 57.296 58.200 -0.118 0.000 0.931 80 S CB 0.954 64.225 63.200 0.119 0.000 1.068 80 S HN 0.506 nan 8.310 nan 0.000 0.480 81 Y N 0.698 120.742 120.300 -0.427 0.000 2.391 81 Y HA 0.686 5.236 4.550 0.000 0.000 0.341 81 Y C -1.031 174.656 175.900 -0.355 0.000 0.965 81 Y CA -0.603 57.321 58.100 -0.292 0.000 1.067 81 Y CB 1.501 39.566 38.460 -0.659 0.000 1.199 81 Y HN 0.782 nan 8.280 nan 0.000 0.450 82 W N 3.294 124.735 121.300 0.236 0.000 2.844 82 W HA 0.662 5.322 4.660 0.000 0.000 0.340 82 W C -1.086 175.581 176.519 0.246 0.000 1.093 82 W CA -1.015 56.473 57.345 0.238 0.000 1.212 82 W CB 0.999 30.638 29.460 0.297 0.000 1.422 82 W HN 0.243 nan 8.180 nan 0.000 0.515 83 L N 3.028 124.491 121.223 0.400 0.000 2.485 83 L HA 0.201 4.541 4.340 0.000 0.000 0.275 83 L C 0.935 177.996 176.870 0.319 0.000 1.207 83 L CA 0.345 55.361 54.840 0.293 0.000 0.855 83 L CB 0.281 42.428 42.059 0.146 0.000 1.114 83 L HN 0.622 nan 8.230 nan 0.000 0.485 84 S N 0.369 116.232 115.700 0.273 0.000 2.766 84 S HA 0.710 5.180 4.470 0.000 0.000 0.307 84 S C -0.153 174.560 174.600 0.190 0.000 1.121 84 S CA -0.515 57.843 58.200 0.264 0.000 0.980 84 S CB 1.922 65.332 63.200 0.351 0.000 1.159 84 S HN 0.680 nan 8.310 nan 0.000 0.546 85 T N -2.553 112.098 114.554 0.161 0.000 2.893 85 T HA 0.580 4.930 4.350 0.000 0.000 0.279 85 T C -2.347 172.373 174.700 0.034 0.000 0.991 85 T CA -1.770 60.367 62.100 0.062 0.000 0.950 85 T CB 0.133 68.993 68.868 -0.012 0.000 1.223 85 T HN 0.365 nan 8.240 nan 0.000 0.585 86 P HA 0.198 nan 4.420 nan 0.000 0.245 86 P C 0.016 177.258 177.300 -0.097 0.000 1.212 86 P CA 0.104 63.172 63.100 -0.053 0.000 0.774 86 P CB -0.072 31.595 31.700 -0.055 0.000 0.999 87 E N 1.795 121.891 120.200 -0.174 0.000 2.694 87 E HA -0.037 4.313 4.350 0.000 0.000 0.250 87 E C -2.029 174.468 176.600 -0.171 0.000 0.963 87 E CA -1.325 54.871 56.400 -0.341 0.000 0.949 87 E CB -0.526 28.633 29.700 -0.902 0.000 0.911 87 E HN 0.132 nan 8.360 nan 0.000 0.500 88 P HA -0.010 nan 4.420 nan 0.000 0.267 88 P C -0.480 176.914 177.300 0.156 0.000 1.205 88 P CA 0.143 63.236 63.100 -0.010 0.000 0.765 88 P CB 0.511 32.191 31.700 -0.033 0.000 0.828 89 M N 5.609 125.285 119.600 0.127 0.000 2.238 89 M HA 0.201 4.681 4.480 0.000 0.000 0.350 89 M C -2.082 174.279 176.300 0.102 0.000 1.321 89 M CA -1.581 53.820 55.300 0.168 0.000 1.097 89 M CB 0.157 32.750 32.600 -0.012 0.000 1.713 89 M HN 0.205 nan 8.290 nan 0.000 0.455 90 P HA -0.056 nan 4.420 nan 0.000 0.264 90 P C 0.122 177.434 177.300 0.021 0.000 1.179 90 P CA 0.088 63.226 63.100 0.064 0.000 0.763 90 P CB 0.472 32.201 31.700 0.048 0.000 0.806 91 M N 1.918 121.526 119.600 0.014 0.000 2.108 91 M HA -0.193 4.287 4.480 0.000 0.000 0.261 91 M C 1.923 178.222 176.300 -0.003 0.000 1.066 91 M CA 2.247 57.548 55.300 0.001 0.000 1.107 91 M CB -2.035 30.566 32.600 0.001 0.000 1.356 91 M HN 0.417 nan 8.290 nan 0.000 0.406 92 S N -0.279 115.421 115.700 0.000 0.000 2.419 92 S HA -0.124 4.346 4.470 0.000 0.000 0.235 92 S C 1.480 176.075 174.600 -0.010 0.000 1.019 92 S CA 1.299 59.497 58.200 -0.003 0.000 0.982 92 S CB -0.712 62.487 63.200 -0.001 0.000 0.789 92 S HN 0.626 nan 8.310 nan 0.000 0.490 93 M N -0.770 118.819 119.600 -0.018 0.000 2.856 93 M HA -0.195 4.285 4.480 0.000 0.000 0.189 93 M C 0.322 176.594 176.300 -0.047 0.000 0.612 93 M CA 0.520 55.798 55.300 -0.036 0.000 0.673 93 M CB -2.250 30.331 32.600 -0.030 0.000 2.440 93 M HN 0.604 nan 8.290 nan 0.000 0.437 94 A N 0.100 122.899 122.820 -0.034 0.000 2.302 94 A HA 0.726 5.046 4.320 0.000 0.000 0.285 94 A C -2.127 175.424 177.584 -0.055 0.000 1.105 94 A CA -1.177 50.843 52.037 -0.027 0.000 0.816 94 A CB 0.184 19.178 19.000 -0.010 0.000 1.067 94 A HN 0.096 nan 8.150 nan 0.000 0.489 95 P HA 0.061 nan 4.420 nan 0.000 0.265 95 P C -0.451 176.801 177.300 -0.081 0.000 1.187 95 P CA 0.239 63.309 63.100 -0.050 0.000 0.766 95 P CB 0.206 31.936 31.700 0.049 0.000 0.820 96 I N 1.543 122.021 120.570 -0.154 0.000 2.612 96 I HA 0.439 4.609 4.170 0.000 0.000 0.295 96 I C 0.926 176.985 176.117 -0.096 0.000 1.011 96 I CA 0.237 61.439 61.300 -0.164 0.000 1.326 96 I CB 0.828 38.615 38.000 -0.356 0.000 1.427 96 I HN 0.306 nan 8.210 nan 0.000 0.537 97 T N 1.884 116.405 114.554 -0.054 0.000 2.843 97 T HA 0.613 4.963 4.350 0.000 0.000 0.302 97 T C 0.231 174.923 174.700 -0.014 0.000 1.232 97 T CA 0.489 62.572 62.100 -0.029 0.000 1.009 97 T CB 1.461 70.319 68.868 -0.017 0.000 1.254 97 T HN 1.151 nan 8.240 nan 0.000 0.504 98 G N 2.834 111.631 108.800 -0.005 0.000 2.634 98 G HA2 -0.261 3.699 3.960 0.000 0.000 0.309 98 G HA3 -0.261 3.699 3.960 0.000 0.000 0.309 98 G C 0.727 175.624 174.900 -0.006 0.000 1.265 98 G CA 0.872 45.973 45.100 0.001 0.000 0.998 98 G HN 0.753 nan 8.290 nan 0.000 0.551 99 E N 1.485 121.682 120.200 -0.005 0.000 2.268 99 E HA -0.062 4.288 4.350 0.000 0.000 0.195 99 E C 2.370 178.969 176.600 -0.003 0.000 0.995 99 E CA 0.947 57.339 56.400 -0.013 0.000 0.836 99 E CB -0.364 29.332 29.700 -0.006 0.000 0.763 99 E HN 0.509 nan 8.360 nan 0.000 0.491 100 N N 0.732 119.444 118.700 0.021 0.000 2.519 100 N HA -0.097 4.643 4.740 0.000 0.000 0.186 100 N C 1.846 177.448 175.510 0.152 0.000 1.062 100 N CA 0.557 53.655 53.050 0.079 0.000 0.910 100 N CB -0.036 38.493 38.487 0.070 0.000 0.958 100 N HN 0.308 nan 8.380 nan 0.000 0.445 101 I N 0.636 121.227 120.570 0.035 0.000 2.406 101 I HA -0.141 4.029 4.170 0.000 0.000 0.249 101 I C 2.570 178.669 176.117 -0.031 0.000 1.122 101 I CA 0.374 61.669 61.300 -0.009 0.000 1.431 101 I CB -0.130 37.781 38.000 -0.148 0.000 1.087 101 I HN 0.003 nan 8.210 nan 0.000 0.424 102 R N 1.356 121.768 120.500 -0.147 0.000 2.159 102 R HA -0.219 4.121 4.340 0.000 0.000 0.249 102 R C -0.610 175.628 176.300 -0.102 0.000 1.136 102 R CA 2.373 58.359 56.100 -0.191 0.000 0.951 102 R CB -1.300 28.930 30.300 -0.116 0.000 0.876 102 R HN 0.225 nan 8.270 nan 0.000 0.440 103 P HA -0.115 nan 4.420 nan 0.000 0.225 103 P C 0.237 177.355 177.300 -0.303 0.000 1.148 103 P CA 1.207 64.181 63.100 -0.209 0.000 0.779 103 P CB 0.036 31.549 31.700 -0.312 0.000 0.780 104 F N -1.635 118.265 119.950 -0.083 0.000 2.754 104 F HA 0.112 4.639 4.527 0.000 0.000 0.297 104 F C 1.128 176.909 175.800 -0.031 0.000 1.122 104 F CA -0.022 57.959 58.000 -0.032 0.000 1.400 104 F CB -0.030 38.955 39.000 -0.025 0.000 1.117 104 F HN -0.214 nan 8.300 nan 0.000 0.587 105 I N 0.237 120.830 120.570 0.040 0.000 2.342 105 I HA 0.118 4.288 4.170 0.000 0.000 0.291 105 I C 0.718 176.921 176.117 0.142 0.000 1.010 105 I CA -0.538 60.787 61.300 0.042 0.000 1.308 105 I CB 0.818 38.666 38.000 -0.254 0.000 1.400 105 I HN -0.152 nan 8.210 nan 0.000 0.488 106 S N 7.021 122.855 115.700 0.224 0.000 2.576 106 S HA 0.301 4.771 4.470 0.000 0.000 0.276 106 S C 0.253 174.992 174.600 0.233 0.000 1.339 106 S CA -0.411 57.913 58.200 0.207 0.000 1.039 106 S CB 0.556 63.893 63.200 0.229 0.000 0.902 106 S HN 0.440 nan 8.310 nan 0.000 0.516 107 R N 1.245 121.823 120.500 0.130 0.000 2.674 107 R HA 0.656 4.996 4.340 0.000 0.000 0.266 107 R C -0.231 176.135 176.300 0.110 0.000 1.016 107 R CA -0.516 55.617 56.100 0.056 0.000 1.062 107 R CB 0.749 31.015 30.300 -0.056 0.000 1.142 107 R HN 0.896 nan 8.270 nan 0.000 0.517 108 c N -1.944 116.695 118.600 0.065 0.000 3.291 108 c HA 0.965 5.535 4.570 0.000 0.000 0.316 108 c C -0.649 173.393 174.090 -0.079 0.000 1.391 108 c CA -1.187 55.112 56.329 -0.050 0.000 1.394 108 c CB 1.498 43.948 42.510 -0.099 0.000 1.744 108 c HN 0.840 nan 8.230 nan 0.000 0.461 109 A N 0.475 123.159 122.820 -0.226 0.000 2.449 109 A HA 0.821 5.141 4.320 0.000 0.000 0.302 109 A C -1.299 176.041 177.584 -0.407 0.000 1.048 109 A CA -0.444 51.368 52.037 -0.374 0.000 0.708 109 A CB 1.409 20.223 19.000 -0.310 0.000 1.274 109 A HN 1.437 nan 8.150 nan 0.000 0.410 110 V N 1.224 120.793 119.914 -0.575 0.000 2.384 110 V HA 0.467 4.587 4.120 0.000 0.000 0.287 110 V C -0.430 175.484 176.094 -0.301 0.000 1.020 110 V CA -0.418 61.609 62.300 -0.455 0.000 0.850 110 V CB 0.862 32.250 31.823 -0.724 0.000 0.987 110 V HN 1.027 nan 8.190 nan 0.000 0.436 111 c N 3.404 121.922 118.600 -0.136 0.000 2.561 111 c HA 0.567 5.137 4.570 0.000 0.000 0.319 111 c C 0.150 174.244 174.090 0.007 0.000 1.198 111 c CA -1.080 55.212 56.329 -0.062 0.000 1.665 111 c CB 1.281 43.775 42.510 -0.027 0.000 2.258 111 c HN 0.930 nan 8.230 nan 0.000 0.493 112 E N 1.309 121.524 120.200 0.025 0.000 2.289 112 E HA 0.552 4.902 4.350 0.000 0.000 0.278 112 E C -0.272 176.378 176.600 0.084 0.000 1.032 112 E CA -0.053 56.385 56.400 0.063 0.000 0.854 112 E CB 0.785 30.516 29.700 0.052 0.000 1.046 112 E HN 0.868 nan 8.360 nan 0.000 0.409 113 A N 5.095 127.996 122.820 0.136 0.000 2.330 113 A HA 0.513 4.833 4.320 0.000 0.000 0.329 113 A C -2.039 175.660 177.584 0.191 0.000 1.135 113 A CA -1.374 50.738 52.037 0.126 0.000 0.817 113 A CB 1.137 20.195 19.000 0.097 0.000 1.269 113 A HN 0.680 nan 8.150 nan 0.000 0.469 114 P HA 0.233 nan 4.420 nan 0.000 0.240 114 P C 0.243 177.563 177.300 0.034 0.000 1.190 114 P CA 1.268 64.442 63.100 0.124 0.000 0.781 114 P CB 0.487 32.211 31.700 0.040 0.000 0.931 115 A N -0.883 121.781 122.820 -0.261 0.000 2.568 115 A HA 0.666 4.986 4.320 0.000 0.000 0.291 115 A C -0.350 176.654 177.584 -0.965 0.000 1.159 115 A CA -0.666 50.896 52.037 -0.792 0.000 0.679 115 A CB 0.555 19.245 19.000 -0.517 0.000 1.285 115 A HN -0.229 nan 8.150 nan 0.000 0.428 116 M N 0.718 119.709 119.600 -1.015 0.000 2.245 116 M HA 0.394 4.874 4.480 0.000 0.000 0.330 116 M C -0.384 175.800 176.300 -0.194 0.000 1.098 116 M CA 0.277 55.269 55.300 -0.513 0.000 1.172 116 M CB 0.551 32.974 32.600 -0.295 0.000 1.467 116 M HN 0.430 nan 8.290 nan 0.000 0.454 117 V N 3.457 123.378 119.914 0.013 0.000 2.876 117 V HA 0.698 4.818 4.120 0.000 0.000 0.312 117 V C -0.173 176.000 176.094 0.132 0.000 1.085 117 V CA -0.824 61.539 62.300 0.105 0.000 0.945 117 V CB 2.184 34.006 31.823 -0.002 0.000 1.017 117 V HN 1.014 nan 8.190 nan 0.000 0.428 118 M N 2.677 122.325 119.600 0.081 0.000 2.755 118 M HA 1.016 5.496 4.480 0.000 0.000 0.273 118 M C -1.381 174.817 176.300 -0.169 0.000 1.278 118 M CA -0.773 54.493 55.300 -0.057 0.000 0.819 118 M CB 2.393 34.889 32.600 -0.173 0.000 1.694 118 M HN 0.691 nan 8.290 nan 0.000 0.460 119 A N 1.255 123.971 122.820 -0.173 0.000 2.386 119 A HA 0.829 5.149 4.320 0.000 0.000 0.311 119 A C -0.824 176.571 177.584 -0.316 0.000 1.068 119 A CA -0.646 51.238 52.037 -0.255 0.000 0.743 119 A CB 1.619 20.518 19.000 -0.170 0.000 1.258 119 A HN 1.342 nan 8.150 nan 0.000 0.429 120 V N 0.028 119.694 119.914 -0.414 0.000 2.769 120 V HA 0.724 4.844 4.120 0.000 0.000 0.312 120 V C -0.685 175.126 176.094 -0.471 0.000 1.061 120 V CA -0.709 61.389 62.300 -0.336 0.000 0.931 120 V CB 1.650 33.320 31.823 -0.254 0.000 1.010 120 V HN 0.879 nan 8.190 nan 0.000 0.433 121 H N 2.589 121.636 119.070 -0.040 0.000 2.538 121 H HA 0.448 5.004 4.556 0.000 0.000 0.353 121 H C 0.573 175.892 175.328 -0.016 0.000 1.109 121 H CA 0.110 56.155 56.048 -0.004 0.000 1.192 121 H CB 2.445 32.224 29.762 0.028 0.000 1.555 121 H HN 0.883 nan 8.280 nan 0.000 0.518 122 S N 1.443 117.197 115.700 0.089 0.000 2.456 122 S HA -0.076 4.394 4.470 0.000 0.000 0.224 122 S C 0.644 175.273 174.600 0.047 0.000 1.035 122 S CA 0.100 58.323 58.200 0.038 0.000 0.940 122 S CB 0.238 63.440 63.200 0.004 0.000 0.799 122 S HN 0.746 nan 8.310 nan 0.000 0.508 123 Q N 1.146 120.993 119.800 0.078 0.000 2.503 123 Q HA -0.150 4.190 4.340 0.000 0.000 0.267 123 Q C 0.012 176.029 176.000 0.028 0.000 1.030 123 Q CA 0.949 56.788 55.803 0.060 0.000 1.041 123 Q CB -2.529 26.230 28.738 0.036 0.000 1.406 123 Q HN 0.917 nan 8.270 nan 0.000 0.524 124 T N -3.846 110.719 114.554 0.020 0.000 2.754 124 T HA 0.653 5.003 4.350 0.000 0.000 0.296 124 T C 0.785 175.474 174.700 -0.018 0.000 1.205 124 T CA -0.449 61.644 62.100 -0.011 0.000 1.009 124 T CB 0.872 69.728 68.868 -0.020 0.000 1.368 124 T HN 0.322 nan 8.240 nan 0.000 0.509 125 I N -1.705 118.841 120.570 -0.039 0.000 3.428 125 I HA 0.194 4.364 4.170 0.000 0.000 0.286 125 I C 0.396 176.483 176.117 -0.050 0.000 1.287 125 I CA -0.132 61.140 61.300 -0.046 0.000 1.396 125 I CB -0.282 37.685 38.000 -0.055 0.000 1.062 125 I HN 0.341 nan 8.210 nan 0.000 0.471 126 Q N 1.679 121.454 119.800 -0.041 0.000 2.312 126 Q HA 0.414 4.754 4.340 0.000 0.000 0.236 126 Q C -0.523 175.448 176.000 -0.048 0.000 0.965 126 Q CA -0.619 55.159 55.803 -0.041 0.000 0.894 126 Q CB 2.169 30.888 28.738 -0.032 0.000 1.225 126 Q HN 0.196 nan 8.270 nan 0.000 0.478 127 I N 3.765 124.304 120.570 -0.051 0.000 2.371 127 I HA 0.148 4.319 4.170 0.000 0.000 0.290 127 I C -1.911 174.174 176.117 -0.053 0.000 1.028 127 I CA -1.893 59.372 61.300 -0.059 0.000 1.345 127 I CB 0.410 38.377 38.000 -0.055 0.000 1.407 127 I HN 0.279 nan 8.210 nan 0.000 0.501 128 P HA 0.109 nan 4.420 nan 0.000 0.276 128 P C -0.880 176.374 177.300 -0.078 0.000 1.235 128 P CA -0.466 62.593 63.100 -0.068 0.000 0.772 128 P CB 0.616 32.267 31.700 -0.081 0.000 0.871 129 Q N 1.232 120.992 119.800 -0.067 0.000 2.354 129 Q HA 0.205 4.545 4.340 0.000 0.000 0.244 129 Q C 0.051 175.997 176.000 -0.090 0.000 0.969 129 Q CA -0.336 55.430 55.803 -0.062 0.000 0.885 129 Q CB 0.696 29.409 28.738 -0.041 0.000 1.241 129 Q HN 0.526 nan 8.270 nan 0.000 0.461 130 c N 2.983 121.536 118.600 -0.078 0.000 2.689 130 c HA 0.214 4.784 4.570 0.000 0.000 0.409 130 c C -1.705 172.322 174.090 -0.106 0.000 1.293 130 c CA -0.962 55.303 56.329 -0.107 0.000 2.136 130 c CB -0.701 41.800 42.510 -0.015 0.000 2.719 130 c HN 0.655 nan 8.230 nan 0.000 0.644 131 P HA 0.145 nan 4.420 nan 0.000 0.272 131 P C -0.316 177.029 177.300 0.074 0.000 1.230 131 P CA 0.074 63.063 63.100 -0.185 0.000 0.788 131 P CB 0.209 31.602 31.700 -0.512 0.000 0.949 132 T N 1.691 116.301 114.554 0.093 0.000 2.905 132 T HA 0.294 4.644 4.350 0.000 0.000 0.299 132 T C 1.392 176.241 174.700 0.247 0.000 1.024 132 T CA 1.523 63.701 62.100 0.131 0.000 1.151 132 T CB -0.456 68.459 68.868 0.078 0.000 0.987 132 T HN 0.830 nan 8.240 nan 0.000 0.535 133 G N 2.114 111.015 108.800 0.169 0.000 2.195 133 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 133 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 133 G C -0.220 174.701 174.900 0.034 0.000 0.984 133 G CA -0.487 44.664 45.100 0.085 0.000 0.633 133 G HN 0.640 nan 8.290 nan 0.000 0.525 134 W N 1.082 122.350 121.300 -0.053 0.000 2.627 134 W HA 0.781 5.441 4.660 0.000 0.000 0.339 134 W C 0.256 176.737 176.519 -0.063 0.000 1.058 134 W CA -0.580 56.725 57.345 -0.067 0.000 1.223 134 W CB 1.787 31.199 29.460 -0.080 0.000 1.389 134 W HN 0.129 nan 8.180 nan 0.000 0.541 135 S N 0.844 116.635 115.700 0.152 0.000 2.532 135 S HA 0.449 4.919 4.470 0.000 0.000 0.301 135 S C -0.379 174.253 174.600 0.055 0.000 1.083 135 S CA -0.796 57.447 58.200 0.072 0.000 1.025 135 S CB 1.751 64.965 63.200 0.024 0.000 1.056 135 S HN 0.367 nan 8.310 nan 0.000 0.494 136 S N 1.572 117.288 115.700 0.026 0.000 2.564 136 S HA 0.354 4.824 4.470 0.000 0.000 0.278 136 S C 0.747 175.349 174.600 0.003 0.000 1.333 136 S CA -0.557 57.639 58.200 -0.007 0.000 1.048 136 S CB -0.036 63.164 63.200 0.000 0.000 0.900 136 S HN 0.652 nan 8.310 nan 0.000 0.505 137 L N 2.661 123.855 121.223 -0.050 0.000 2.445 137 L HA 0.420 4.760 4.340 0.000 0.000 0.207 137 L C 0.009 177.035 176.870 0.259 0.000 1.053 137 L CA -0.078 54.789 54.840 0.045 0.000 0.841 137 L CB 0.151 42.146 42.059 -0.107 0.000 1.074 137 L HN 0.879 nan 8.230 nan 0.000 0.479 138 W N -1.036 120.286 121.300 0.036 0.000 2.982 138 W HA 0.608 5.268 4.660 0.000 0.000 0.344 138 W C -1.900 174.634 176.519 0.025 0.000 1.215 138 W CA -1.292 56.075 57.345 0.037 0.000 1.182 138 W CB 0.068 29.561 29.460 0.055 0.000 1.437 138 W HN -0.297 nan 8.180 nan 0.000 0.570 139 I N 2.010 122.809 120.570 0.382 0.000 2.648 139 I HA 0.949 5.119 4.170 0.000 0.000 0.304 139 I C 0.572 176.868 176.117 0.299 0.000 1.009 139 I CA -0.616 60.810 61.300 0.210 0.000 1.114 139 I CB 1.822 39.873 38.000 0.086 0.000 1.293 139 I HN 0.894 nan 8.210 nan 0.000 0.449 140 G N 2.575 111.470 108.800 0.159 0.000 2.570 140 G HA2 0.499 4.459 3.960 0.000 0.000 0.310 140 G HA3 0.499 4.459 3.960 0.000 0.000 0.310 140 G C -2.214 172.687 174.900 0.000 0.000 1.266 140 G CA -0.403 44.825 45.100 0.212 0.000 0.825 140 G HN 0.319 nan 8.290 nan 0.000 0.483 141 Y N 0.378 120.898 120.300 0.367 0.000 2.429 141 Y HA 0.561 5.111 4.550 0.000 0.000 0.342 141 Y C 0.601 176.889 175.900 0.646 0.000 1.004 141 Y CA -0.722 57.638 58.100 0.434 0.000 1.075 141 Y CB 2.440 41.130 38.460 0.383 0.000 1.214 141 Y HN 0.304 nan 8.280 nan 0.000 0.455 142 S N 3.855 120.003 115.700 0.748 0.000 2.519 142 S HA 0.067 4.537 4.470 0.000 0.000 0.320 142 S C -0.785 174.272 174.600 0.761 0.000 1.179 142 S CA -0.130 58.486 58.200 0.694 0.000 1.173 142 S CB -0.821 62.673 63.200 0.491 0.000 1.224 142 S HN 0.404 nan 8.310 nan 0.000 0.542 143 F N 4.864 125.025 119.950 0.352 0.000 2.391 143 F HA 0.403 4.930 4.527 0.000 0.000 0.359 143 F C 0.620 176.360 175.800 -0.100 0.000 1.122 143 F CA -1.036 56.886 58.000 -0.131 0.000 1.120 143 F CB 0.464 39.330 39.000 -0.222 0.000 1.142 143 F HN 0.290 nan 8.300 nan 0.000 0.483 144 V N 6.021 125.740 119.914 -0.325 0.000 2.521 144 V HA 0.115 4.235 4.120 0.000 0.000 0.239 144 V C 0.619 176.377 176.094 -0.560 0.000 1.053 144 V CA 1.441 63.530 62.300 -0.352 0.000 1.073 144 V CB -0.463 31.262 31.823 -0.163 0.000 0.746 144 V HN 0.788 nan 8.190 nan 0.000 0.476 145 M N -0.350 118.896 119.600 -0.591 0.000 3.419 145 M HA 0.604 5.084 4.480 0.000 0.000 0.287 145 M C -1.494 174.610 176.300 -0.326 0.000 1.333 145 M CA -0.794 54.120 55.300 -0.643 0.000 0.843 145 M CB 2.314 34.542 32.600 -0.619 0.000 1.686 145 M HN 0.307 nan 8.290 nan 0.000 0.491 146 H N -1.388 117.546 119.070 -0.226 0.000 3.003 146 H HA 0.735 5.291 4.556 0.000 0.000 0.327 146 H C -2.063 173.246 175.328 -0.033 0.000 1.353 146 H CA -0.321 55.786 56.048 0.099 0.000 1.142 146 H CB 1.694 31.449 29.762 -0.012 0.000 1.864 146 H HN 1.012 nan 8.280 nan 0.000 0.529 147 T N -1.481 113.303 114.554 0.383 0.000 2.900 147 T HA 0.604 4.954 4.350 0.000 0.000 0.303 147 T C -0.389 174.554 174.700 0.405 0.000 1.142 147 T CA -0.274 61.969 62.100 0.239 0.000 1.007 147 T CB 2.718 71.739 68.868 0.255 0.000 1.156 147 T HN 0.694 nan 8.240 nan 0.000 0.490 148 S N 0.252 116.116 115.700 0.274 0.000 4.019 148 S HA 0.766 5.236 4.470 0.000 0.000 0.199 148 S C 0.068 174.782 174.600 0.190 0.000 1.177 148 S CA 0.088 58.485 58.200 0.328 0.000 1.478 148 S CB -0.131 63.358 63.200 0.481 0.000 1.580 148 S HN 1.425 nan 8.310 nan 0.000 0.766 149 A N 0.410 123.317 122.820 0.144 0.000 2.540 149 A HA 0.457 4.777 4.320 0.000 0.000 0.239 149 A C 1.368 178.934 177.584 -0.030 0.000 1.061 149 A CA 0.812 52.838 52.037 -0.019 0.000 0.758 149 A CB -1.390 17.416 19.000 -0.323 0.000 0.991 149 A HN 2.029 nan 8.150 nan 0.000 0.502 150 G N 1.004 109.813 108.800 0.015 0.000 2.180 150 G HA2 0.072 4.032 3.960 0.000 0.000 0.263 150 G HA3 0.072 4.032 3.960 0.000 0.000 0.263 150 G C 1.146 176.068 174.900 0.037 0.000 0.989 150 G CA 1.259 46.376 45.100 0.028 0.000 0.692 150 G HN 2.711 nan 8.290 nan 0.000 0.526 151 A N -2.239 120.621 122.820 0.067 0.000 2.861 151 A HA -0.173 4.147 4.320 0.000 0.000 0.261 151 A C 0.813 178.411 177.584 0.022 0.000 1.351 151 A CA 2.381 54.469 52.037 0.086 0.000 0.904 151 A CB -1.276 17.772 19.000 0.080 0.000 1.076 151 A HN 1.009 nan 8.150 nan 0.000 0.729 152 E N -0.637 119.563 120.200 0.000 0.000 2.345 152 E HA 0.641 4.991 4.350 0.000 0.000 0.259 152 E C 0.761 177.278 176.600 -0.139 0.000 1.117 152 E CA 0.747 57.114 56.400 -0.056 0.000 0.913 152 E CB 1.330 31.025 29.700 -0.009 0.000 1.057 152 E HN 1.275 nan 8.360 nan 0.000 0.432 153 G N -0.414 108.185 108.800 -0.336 0.000 2.348 153 G HA2 0.448 4.408 3.960 0.000 0.000 0.296 153 G HA3 0.448 4.408 3.960 0.000 0.000 0.296 153 G C -1.081 173.278 174.900 -0.902 0.000 1.258 153 G CA 0.107 44.745 45.100 -0.769 0.000 0.868 153 G HN 0.663 nan 8.290 nan 0.000 0.488 154 S N -2.234 112.711 115.700 -1.258 0.000 2.727 154 S HA 0.951 5.421 4.470 0.000 0.000 0.278 154 S C -0.108 173.857 174.600 -1.058 0.000 1.186 154 S CA 0.250 57.907 58.200 -0.906 0.000 0.836 154 S CB 1.457 64.262 63.200 -0.659 0.000 1.186 154 S HN 2.382 nan 8.310 nan 0.000 0.499 155 G N -0.538 107.882 108.800 -0.633 0.000 2.788 155 G HA2 0.634 4.594 3.960 0.000 0.000 0.293 155 G HA3 0.634 4.594 3.960 0.000 0.000 0.293 155 G C -2.081 172.609 174.900 -0.351 0.000 1.392 155 G CA -0.712 44.052 45.100 -0.560 0.000 0.810 155 G HN 0.602 nan 8.290 nan 0.000 0.508 156 Q N -0.571 119.035 119.800 -0.324 0.000 2.301 156 Q HA 0.664 5.004 4.340 0.000 0.000 0.267 156 Q C -0.214 175.714 176.000 -0.120 0.000 1.035 156 Q CA -0.899 54.800 55.803 -0.173 0.000 0.856 156 Q CB 2.108 30.771 28.738 -0.126 0.000 1.337 156 Q HN 0.811 nan 8.270 nan 0.000 0.450 157 A N 2.328 125.118 122.820 -0.049 0.000 2.409 157 A HA 0.262 4.582 4.320 0.000 0.000 0.267 157 A C 0.919 178.512 177.584 0.015 0.000 1.127 157 A CA -0.260 51.761 52.037 -0.027 0.000 0.795 157 A CB -0.094 18.906 19.000 0.001 0.000 1.061 157 A HN 0.824 nan 8.150 nan 0.000 0.502 158 L N 2.122 123.341 121.223 -0.007 0.000 2.456 158 L HA -0.163 4.177 4.340 0.000 0.000 0.224 158 L C 2.447 179.430 176.870 0.188 0.000 1.148 158 L CA 1.233 56.100 54.840 0.046 0.000 0.825 158 L CB -0.214 41.782 42.059 -0.104 0.000 0.937 158 L HN 0.839 nan 8.230 nan 0.000 0.450 159 A N -1.456 121.417 122.820 0.089 0.000 2.238 159 A HA 0.057 4.377 4.320 0.000 0.000 0.210 159 A C 1.267 178.882 177.584 0.051 0.000 1.179 159 A CA 0.206 52.277 52.037 0.056 0.000 0.827 159 A CB 0.018 19.031 19.000 0.021 0.000 0.856 159 A HN 0.276 nan 8.150 nan 0.000 0.488 160 S N -0.490 115.260 115.700 0.083 0.000 2.616 160 S HA 0.445 4.915 4.470 0.000 0.000 0.277 160 S C -1.962 172.710 174.600 0.120 0.000 1.234 160 S CA -1.395 56.859 58.200 0.090 0.000 1.028 160 S CB 1.201 64.459 63.200 0.095 0.000 0.988 160 S HN 0.024 nan 8.310 nan 0.000 0.522 161 P HA 0.052 nan 4.420 nan 0.000 0.222 161 P C 1.353 178.863 177.300 0.350 0.000 1.147 161 P CA 0.926 64.123 63.100 0.162 0.000 0.790 161 P CB -0.182 31.602 31.700 0.141 0.000 0.780 162 G N 0.012 108.992 108.800 0.300 0.000 2.470 162 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 162 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 162 G C 1.412 176.512 174.900 0.334 0.000 1.121 162 G CA 0.952 46.245 45.100 0.322 0.000 0.766 162 G HN 0.418 nan 8.290 nan 0.000 0.553 163 S N -1.955 113.927 115.700 0.303 0.000 2.593 163 S HA 0.153 4.623 4.470 0.000 0.000 0.217 163 S C 0.650 175.551 174.600 0.503 0.000 0.966 163 S CA -0.167 58.236 58.200 0.338 0.000 0.914 163 S CB -0.199 63.162 63.200 0.268 0.000 0.776 163 S HN 0.165 nan 8.310 nan 0.000 0.523 164 c N 2.646 121.532 118.600 0.477 0.000 2.492 164 c HA 0.561 5.131 4.570 0.000 0.000 0.284 164 c C -0.209 174.237 174.090 0.593 0.000 1.082 164 c CA -1.126 55.504 56.329 0.502 0.000 1.555 164 c CB -1.356 41.345 42.510 0.319 0.000 1.798 164 c HN 0.620 nan 8.230 nan 0.000 0.413 165 L N 4.996 126.555 121.223 0.559 0.000 2.331 165 L HA 0.270 4.610 4.340 0.000 0.000 0.278 165 L C 1.417 178.551 176.870 0.441 0.000 1.106 165 L CA 0.152 55.252 54.840 0.435 0.000 0.824 165 L CB 1.128 43.383 42.059 0.327 0.000 1.142 165 L HN 0.678 nan 8.230 nan 0.000 0.443 166 E N 1.677 122.030 120.200 0.255 0.000 2.153 166 E HA -0.110 4.240 4.350 0.000 0.000 0.194 166 E C -0.208 176.567 176.600 0.291 0.000 0.988 166 E CA 0.992 57.519 56.400 0.212 0.000 0.811 166 E CB 0.228 29.900 29.700 -0.047 0.000 0.746 166 E HN 0.586 nan 8.360 nan 0.000 0.466 167 E N 0.238 120.571 120.200 0.221 0.000 2.199 167 E HA 0.209 4.559 4.350 0.000 0.000 0.265 167 E C -1.289 175.339 176.600 0.046 0.000 0.882 167 E CA -0.641 55.849 56.400 0.149 0.000 0.759 167 E CB 1.441 31.180 29.700 0.065 0.000 1.148 167 E HN -0.037 nan 8.360 nan 0.000 0.412 168 F N 3.949 123.667 119.950 -0.386 0.000 2.443 168 F HA 0.283 4.810 4.527 0.000 0.000 0.353 168 F C -0.296 175.294 175.800 -0.351 0.000 1.101 168 F CA -0.077 57.527 58.000 -0.660 0.000 1.226 168 F CB 0.468 38.628 39.000 -1.400 0.000 1.140 168 F HN 0.253 nan 8.300 nan 0.000 0.557 169 R N 4.257 124.134 120.500 -1.038 0.000 2.533 169 R HA 0.180 4.520 4.340 0.000 0.000 0.288 169 R C 0.335 176.196 176.300 -0.731 0.000 1.039 169 R CA -0.598 55.143 56.100 -0.599 0.000 0.909 169 R CB 1.647 31.812 30.300 -0.224 0.000 1.195 169 R HN 0.717 nan 8.270 nan 0.000 0.438 170 S N 1.185 116.610 115.700 -0.459 0.000 2.423 170 S HA -0.061 4.410 4.470 0.000 0.000 0.231 170 S C 0.826 175.402 174.600 -0.041 0.000 1.014 170 S CA 1.438 59.532 58.200 -0.177 0.000 0.965 170 S CB 0.193 63.387 63.200 -0.009 0.000 0.785 170 S HN 0.675 nan 8.310 nan 0.000 0.495 171 A N 1.741 124.506 122.820 -0.091 0.000 2.842 171 A HA 0.502 4.822 4.320 0.000 0.000 0.339 171 A C -1.904 175.675 177.584 -0.008 0.000 1.177 171 A CA -1.182 50.814 52.037 -0.068 0.000 0.797 171 A CB 0.749 19.704 19.000 -0.075 0.000 1.094 171 A HN 0.144 nan 8.150 nan 0.000 0.474 172 P HA 0.074 nan 4.420 nan 0.000 0.241 172 P C -0.079 177.363 177.300 0.238 0.000 1.191 172 P CA 0.690 63.834 63.100 0.074 0.000 0.771 172 P CB -0.263 31.390 31.700 -0.078 0.000 0.929 173 F N -1.248 118.796 119.950 0.157 0.000 2.650 173 F HA 0.722 5.250 4.527 0.000 0.000 0.320 173 F C -1.016 174.824 175.800 0.066 0.000 1.091 173 F CA -2.177 55.911 58.000 0.146 0.000 0.962 173 F CB 0.929 39.999 39.000 0.116 0.000 1.363 173 F HN -0.320 nan 8.300 nan 0.000 0.482 174 I N 1.033 121.686 120.570 0.137 0.000 2.689 174 I HA 0.390 4.560 4.170 0.000 0.000 0.299 174 I C -1.209 174.980 176.117 0.119 0.000 1.059 174 I CA -0.655 60.474 61.300 -0.284 0.000 1.055 174 I CB 2.043 39.760 38.000 -0.471 0.000 1.243 174 I HN 0.937 nan 8.210 nan 0.000 0.425 175 E N 6.347 126.555 120.200 0.014 0.000 2.197 175 E HA 0.421 4.771 4.350 0.000 0.000 0.281 175 E C -1.690 174.748 176.600 -0.270 0.000 0.995 175 E CA -0.549 55.830 56.400 -0.035 0.000 0.808 175 E CB 1.276 31.146 29.700 0.284 0.000 1.093 175 E HN 0.652 nan 8.360 nan 0.000 0.394 176 c N 3.216 121.576 118.600 -0.399 0.000 2.614 176 c HA 0.566 5.136 4.570 0.000 0.000 0.320 176 c C -0.772 173.008 174.090 -0.517 0.000 1.200 176 c CA -0.675 55.407 56.329 -0.412 0.000 1.700 176 c CB 0.877 43.356 42.510 -0.051 0.000 2.275 176 c HN 0.865 nan 8.230 nan 0.000 0.492 177 H N -0.644 118.363 119.070 -0.105 0.000 2.731 177 H HA 0.445 5.001 4.556 0.000 0.000 0.368 177 H C 1.106 176.299 175.328 -0.225 0.000 1.168 177 H CA -0.166 55.743 56.048 -0.232 0.000 1.181 177 H CB 1.089 30.702 29.762 -0.248 0.000 1.743 177 H HN 0.787 nan 8.280 nan 0.000 0.547 178 G N 0.365 109.068 108.800 -0.162 0.000 2.479 178 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 178 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 178 G C 1.538 176.306 174.900 -0.221 0.000 1.115 178 G CA 0.489 45.437 45.100 -0.254 0.000 0.757 178 G HN 0.568 nan 8.290 nan 0.000 0.560 179 R N -0.306 120.110 120.500 -0.139 0.000 2.152 179 R HA 0.081 4.421 4.340 0.000 0.000 0.232 179 R C 1.926 178.176 176.300 -0.083 0.000 1.117 179 R CA 1.055 57.087 56.100 -0.112 0.000 0.981 179 R CB -0.103 30.150 30.300 -0.077 0.000 0.870 179 R HN 0.449 nan 8.270 nan 0.000 0.451 180 G N -0.421 108.341 108.800 -0.063 0.000 2.205 180 G HA2 -0.216 3.744 3.960 0.000 0.000 0.180 180 G HA3 -0.216 3.744 3.960 0.000 0.000 0.180 180 G C 0.077 174.967 174.900 -0.017 0.000 1.004 180 G CA 0.107 45.180 45.100 -0.046 0.000 0.670 180 G HN 0.426 nan 8.290 nan 0.000 0.496 181 T N -1.311 113.253 114.554 0.016 0.000 2.907 181 T HA 0.704 5.054 4.350 0.000 0.000 0.284 181 T C 0.129 174.779 174.700 -0.083 0.000 1.004 181 T CA -0.213 61.908 62.100 0.035 0.000 1.063 181 T CB 2.556 71.528 68.868 0.174 0.000 0.992 181 T HN 0.706 nan 8.240 nan 0.000 0.483 182 c N 2.339 120.863 118.600 -0.127 0.000 2.994 182 c HA 0.960 5.530 4.570 0.000 0.000 0.304 182 c C -0.170 173.770 174.090 -0.249 0.000 1.273 182 c CA -0.652 55.539 56.329 -0.229 0.000 1.537 182 c CB 1.799 44.179 42.510 -0.216 0.000 2.001 182 c HN 1.155 nan 8.230 nan 0.000 0.471 183 N N -1.025 117.484 118.700 -0.318 0.000 3.501 183 N HA 0.307 5.047 4.740 0.000 0.000 0.235 183 N C -2.323 172.841 175.510 -0.577 0.000 1.442 183 N CA -0.584 52.189 53.050 -0.461 0.000 0.872 183 N CB 0.502 38.669 38.487 -0.534 0.000 1.414 183 N HN 0.625 nan 8.380 nan 0.000 0.485 184 Y N 1.104 121.117 120.300 -0.478 0.000 2.335 184 Y HA 0.461 5.011 4.550 0.000 0.000 0.339 184 Y C -0.483 175.140 175.900 -0.463 0.000 0.987 184 Y CA -0.212 57.688 58.100 -0.333 0.000 1.140 184 Y CB 0.774 39.099 38.460 -0.224 0.000 1.173 184 Y HN 0.320 nan 8.280 nan 0.000 0.486 185 Y N 0.366 120.720 120.300 0.089 0.000 2.457 185 Y HA 0.464 5.014 4.550 0.000 0.000 0.333 185 Y C 1.146 177.052 175.900 0.010 0.000 1.119 185 Y CA -0.686 57.454 58.100 0.067 0.000 1.143 185 Y CB 1.678 40.198 38.460 0.099 0.000 1.230 185 Y HN 0.722 nan 8.280 nan 0.000 0.469 186 A N 1.536 124.440 122.820 0.141 0.000 2.024 186 A HA -0.232 4.088 4.320 0.000 0.000 0.220 186 A C 1.763 179.293 177.584 -0.091 0.000 1.164 186 A CA 1.968 54.016 52.037 0.017 0.000 0.643 186 A CB -0.687 18.334 19.000 0.035 0.000 0.806 186 A HN 0.861 nan 8.150 nan 0.000 0.451 187 N N 0.515 119.202 118.700 -0.022 0.000 2.461 187 N HA 0.204 4.944 4.740 0.000 0.000 0.188 187 N C 0.501 175.866 175.510 -0.242 0.000 1.134 187 N CA 0.707 53.680 53.050 -0.128 0.000 0.878 187 N CB -0.623 37.893 38.487 0.049 0.000 0.972 187 N HN 0.355 nan 8.380 nan 0.000 0.456 188 A N 0.295 123.041 122.820 -0.123 0.000 2.477 188 A HA 0.396 4.716 4.320 0.000 0.000 0.246 188 A C -1.055 176.424 177.584 -0.175 0.000 1.078 188 A CA -0.061 51.975 52.037 -0.001 0.000 0.770 188 A CB -0.141 18.852 19.000 -0.011 0.000 1.011 188 A HN 0.360 nan 8.150 nan 0.000 0.494 189 Y N 0.573 121.038 120.300 0.275 0.000 2.477 189 Y HA 0.478 5.028 4.550 0.000 0.000 0.347 189 Y C 0.477 176.538 175.900 0.267 0.000 0.981 189 Y CA -0.422 57.767 58.100 0.150 0.000 1.033 189 Y CB 2.534 41.014 38.460 0.034 0.000 1.245 189 Y HN 0.787 nan 8.280 nan 0.000 0.455 190 S N 2.339 118.227 115.700 0.313 0.000 2.473 190 S HA 0.731 5.201 4.470 0.000 0.000 0.307 190 S C -1.290 173.329 174.600 0.032 0.000 1.094 190 S CA -0.643 57.776 58.200 0.366 0.000 1.070 190 S CB 0.584 64.056 63.200 0.454 0.000 1.019 190 S HN 0.423 nan 8.310 nan 0.000 0.480 191 F N 1.906 121.867 119.950 0.018 0.000 2.458 191 F HA 0.685 5.212 4.527 0.000 0.000 0.336 191 F C -0.565 175.129 175.800 -0.176 0.000 1.114 191 F CA -0.641 57.360 58.000 0.001 0.000 0.987 191 F CB 1.366 40.325 39.000 -0.069 0.000 1.130 191 F HN 0.621 nan 8.300 nan 0.000 0.458 192 W N 3.324 124.845 121.300 0.367 0.000 2.950 192 W HA 0.642 5.303 4.660 0.000 0.000 0.340 192 W C -1.171 175.489 176.519 0.236 0.000 1.139 192 W CA -0.923 56.633 57.345 0.352 0.000 1.188 192 W CB 0.903 30.615 29.460 0.419 0.000 1.426 192 W HN 0.174 nan 8.180 nan 0.000 0.531 193 L N 2.903 124.369 121.223 0.405 0.000 2.453 193 L HA 0.406 4.746 4.340 0.000 0.000 0.272 193 L C 0.749 177.777 176.870 0.263 0.000 1.182 193 L CA -0.245 54.735 54.840 0.233 0.000 0.858 193 L CB 0.154 42.288 42.059 0.125 0.000 1.120 193 L HN 0.634 nan 8.230 nan 0.000 0.474 194 A N 2.157 125.089 122.820 0.187 0.000 2.252 194 A HA 0.596 4.916 4.320 0.000 0.000 0.305 194 A C 0.109 177.759 177.584 0.110 0.000 1.097 194 A CA -0.449 51.690 52.037 0.171 0.000 0.849 194 A CB 0.813 19.908 19.000 0.158 0.000 1.142 194 A HN 0.713 nan 8.150 nan 0.000 0.499 195 T N -0.605 113.997 114.554 0.080 0.000 2.869 195 T HA 0.629 4.979 4.350 0.000 0.000 0.295 195 T C -0.258 174.443 174.700 0.002 0.000 0.987 195 T CA -0.074 62.034 62.100 0.014 0.000 1.109 195 T CB 0.022 68.852 68.868 -0.063 0.000 0.932 195 T HN 0.379 nan 8.240 nan 0.000 0.518 196 I N 1.674 122.239 120.570 -0.008 0.000 2.582 196 I HA 0.375 4.545 4.170 0.000 0.000 0.292 196 I C 0.006 176.109 176.117 -0.024 0.000 1.066 196 I CA -0.963 60.327 61.300 -0.018 0.000 1.053 196 I CB 2.467 40.451 38.000 -0.028 0.000 1.241 196 I HN 0.724 nan 8.210 nan 0.000 0.421 197 E N 4.578 124.764 120.200 -0.023 0.000 2.167 197 E HA 0.207 4.557 4.350 0.000 0.000 0.284 197 E C 0.966 177.561 176.600 -0.009 0.000 1.016 197 E CA -0.479 55.910 56.400 -0.017 0.000 0.817 197 E CB 1.140 30.832 29.700 -0.015 0.000 1.080 197 E HN 0.447 nan 8.360 nan 0.000 0.397 198 R N 2.300 122.799 120.500 -0.003 0.000 2.178 198 R HA -0.231 4.109 4.340 0.000 0.000 0.257 198 R C 1.519 177.838 176.300 0.032 0.000 1.163 198 R CA 2.666 58.773 56.100 0.011 0.000 0.981 198 R CB -0.241 30.068 30.300 0.015 0.000 0.878 198 R HN 0.510 nan 8.270 nan 0.000 0.454 199 S N 0.191 115.907 115.700 0.027 0.000 2.406 199 S HA -0.037 4.433 4.470 0.000 0.000 0.228 199 S C 0.711 175.341 174.600 0.050 0.000 1.020 199 S CA 1.083 59.307 58.200 0.040 0.000 0.965 199 S CB 0.018 63.234 63.200 0.026 0.000 0.798 199 S HN 0.355 nan 8.310 nan 0.000 0.488 200 E N 0.742 120.959 120.200 0.028 0.000 2.437 200 E HA 0.296 4.646 4.350 0.000 0.000 0.195 200 E C 1.076 177.672 176.600 -0.007 0.000 1.029 200 E CA -0.136 56.279 56.400 0.024 0.000 0.948 200 E CB -0.294 29.413 29.700 0.013 0.000 1.082 200 E HN 0.543 nan 8.360 nan 0.000 0.456 201 M N -0.470 119.113 119.600 -0.027 0.000 2.065 201 M HA -0.101 4.379 4.480 0.000 0.000 0.259 201 M C 0.708 176.798 176.300 -0.349 0.000 1.069 201 M CA 1.699 56.876 55.300 -0.206 0.000 1.110 201 M CB -0.288 32.155 32.600 -0.262 0.000 1.328 201 M HN 0.048 nan 8.290 nan 0.000 0.405 202 F N 0.779 120.732 119.950 0.006 0.000 2.898 202 F HA 0.291 4.818 4.527 0.000 0.000 0.290 202 F C 0.146 175.950 175.800 0.006 0.000 1.195 202 F CA -0.125 57.878 58.000 0.005 0.000 1.387 202 F CB -0.207 38.795 39.000 0.003 0.000 0.976 202 F HN -0.113 nan 8.300 nan 0.000 0.510 203 K N 0.509 120.964 120.400 0.091 0.000 2.318 203 K HA 0.279 4.599 4.320 0.000 0.000 0.249 203 K C -0.191 176.430 176.600 0.036 0.000 0.942 203 K CA -1.242 55.086 56.287 0.068 0.000 0.808 203 K CB 2.235 34.769 32.500 0.055 0.000 1.189 203 K HN -0.060 nan 8.250 nan 0.000 0.428 204 K N 3.134 123.556 120.400 0.036 0.000 2.473 204 K HA 0.010 4.330 4.320 0.000 0.000 0.277 204 K C -2.203 174.408 176.600 0.019 0.000 1.052 204 K CA -0.772 55.531 56.287 0.025 0.000 1.114 204 K CB 0.078 32.593 32.500 0.025 0.000 0.869 204 K HN 0.189 nan 8.250 nan 0.000 0.481 205 P HA -0.009 nan 4.420 nan 0.000 0.267 205 P C -1.074 176.240 177.300 0.024 0.000 1.200 205 P CA 0.031 63.141 63.100 0.017 0.000 0.772 205 P CB 0.666 32.375 31.700 0.015 0.000 0.855 206 T N 4.439 119.013 114.554 0.033 0.000 2.747 206 T HA 0.309 4.659 4.350 0.000 0.000 0.301 206 T C -2.016 172.701 174.700 0.027 0.000 0.952 206 T CA -1.057 61.062 62.100 0.032 0.000 0.983 206 T CB -0.222 68.671 68.868 0.043 0.000 0.930 206 T HN 0.292 nan 8.240 nan 0.000 0.494 207 P HA 0.281 nan 4.420 nan 0.000 0.265 207 P C -0.564 176.727 177.300 -0.016 0.000 1.187 207 P CA -0.073 63.028 63.100 0.001 0.000 0.766 207 P CB 0.516 32.217 31.700 0.002 0.000 0.820 208 S N 0.679 116.350 115.700 -0.048 0.000 2.533 208 S HA 0.596 5.066 4.470 0.000 0.000 0.271 208 S C -1.318 173.218 174.600 -0.107 0.000 1.143 208 S CA -0.536 57.605 58.200 -0.099 0.000 0.891 208 S CB 1.110 64.186 63.200 -0.207 0.000 1.105 208 S HN 0.310 nan 8.310 nan 0.000 0.468 209 T N 4.713 119.211 114.554 -0.093 0.000 2.930 209 T HA 0.465 4.815 4.350 0.000 0.000 0.313 209 T C -0.797 173.856 174.700 -0.078 0.000 1.019 209 T CA -0.408 61.652 62.100 -0.068 0.000 1.004 209 T CB 0.336 69.186 68.868 -0.030 0.000 0.987 209 T HN 0.510 nan 8.240 nan 0.000 0.456 210 L N 3.072 124.239 121.223 -0.095 0.000 2.322 210 L HA 0.603 4.943 4.340 0.000 0.000 0.279 210 L C 0.446 177.291 176.870 -0.042 0.000 1.036 210 L CA -1.043 53.747 54.840 -0.083 0.000 0.807 210 L CB 1.336 43.322 42.059 -0.122 0.000 1.226 210 L HN 0.335 nan 8.230 nan 0.000 0.433 211 K N 1.191 121.572 120.400 -0.032 0.000 2.168 211 K HA 0.649 4.969 4.320 0.000 0.000 0.239 211 K C -0.223 176.363 176.600 -0.023 0.000 0.999 211 K CA -0.911 55.364 56.287 -0.019 0.000 0.900 211 K CB 1.456 33.947 32.500 -0.015 0.000 1.111 211 K HN 0.675 nan 8.250 nan 0.000 0.452 212 A N 0.605 123.415 122.820 -0.016 0.000 2.580 212 A HA 0.284 4.604 4.320 0.000 0.000 0.244 212 A C 1.116 178.683 177.584 -0.029 0.000 1.045 212 A CA 1.385 53.410 52.037 -0.020 0.000 0.761 212 A CB -1.163 17.828 19.000 -0.016 0.000 0.962 212 A HN 0.920 nan 8.150 nan 0.000 0.512 213 G N 1.473 110.247 108.800 -0.042 0.000 2.491 213 G HA2 -0.223 3.737 3.960 0.000 0.000 0.203 213 G HA3 -0.223 3.737 3.960 0.000 0.000 0.203 213 G C 0.797 175.667 174.900 -0.050 0.000 1.052 213 G CA 0.601 45.676 45.100 -0.042 0.000 0.675 213 G HN 0.870 nan 8.290 nan 0.000 0.504 214 E N 0.191 120.363 120.200 -0.046 0.000 2.498 214 E HA 0.350 4.700 4.350 0.000 0.000 0.203 214 E C 2.180 178.747 176.600 -0.055 0.000 1.013 214 E CA -0.163 56.216 56.400 -0.034 0.000 0.927 214 E CB 0.073 29.767 29.700 -0.011 0.000 1.012 214 E HN 0.323 nan 8.360 nan 0.000 0.482 215 L N 1.457 122.614 121.223 -0.109 0.000 1.941 215 L HA -0.244 4.096 4.340 0.000 0.000 0.224 215 L C 2.216 178.914 176.870 -0.287 0.000 1.081 215 L CA 1.984 56.713 54.840 -0.185 0.000 0.784 215 L CB -0.667 41.258 42.059 -0.223 0.000 0.894 215 L HN 0.122 nan 8.230 nan 0.000 0.436 216 R N -1.469 118.754 120.500 -0.462 0.000 2.316 216 R HA -0.190 4.150 4.340 0.000 0.000 0.232 216 R C 2.097 178.298 176.300 -0.164 0.000 1.137 216 R CA 1.266 57.085 56.100 -0.468 0.000 1.012 216 R CB -0.727 29.327 30.300 -0.409 0.000 0.859 216 R HN 0.435 nan 8.270 nan 0.000 0.474 217 T N -0.644 113.870 114.554 -0.067 0.000 2.929 217 T HA -0.140 4.210 4.350 0.000 0.000 0.271 217 T C 0.697 175.366 174.700 -0.050 0.000 1.085 217 T CA 1.298 63.389 62.100 -0.015 0.000 1.125 217 T CB -0.043 68.854 68.868 0.050 0.000 0.874 217 T HN 0.376 nan 8.240 nan 0.000 0.494 218 H N -0.774 118.249 119.070 -0.079 0.000 2.672 218 H HA 0.438 4.994 4.556 0.000 0.000 0.277 218 H C -0.169 175.157 175.328 -0.003 0.000 1.074 218 H CA -0.321 55.709 56.048 -0.031 0.000 1.173 218 H CB 0.565 30.317 29.762 -0.017 0.000 1.558 218 H HN 0.149 nan 8.280 nan 0.000 0.539 219 V N 1.023 120.966 119.914 0.048 0.000 2.407 219 V HA 0.154 4.274 4.120 0.000 0.000 0.278 219 V C 0.651 176.837 176.094 0.154 0.000 1.037 219 V CA -0.709 61.654 62.300 0.105 0.000 0.900 219 V CB 1.592 33.394 31.823 -0.035 0.000 0.983 219 V HN 0.305 nan 8.190 nan 0.000 0.459 220 S N 5.548 121.374 115.700 0.211 0.000 2.568 220 S HA 0.282 4.752 4.470 0.000 0.000 0.282 220 S C 0.124 174.832 174.600 0.181 0.000 1.338 220 S CA -0.424 57.881 58.200 0.176 0.000 1.045 220 S CB 0.219 63.541 63.200 0.203 0.000 0.873 220 S HN 0.625 nan 8.310 nan 0.000 0.516 221 R N 1.449 121.993 120.500 0.072 0.000 2.643 221 R HA 0.679 5.019 4.340 0.000 0.000 0.272 221 R C -0.152 176.169 176.300 0.035 0.000 0.995 221 R CA -0.624 55.456 56.100 -0.034 0.000 1.032 221 R CB 0.432 30.651 30.300 -0.135 0.000 1.126 221 R HN 0.893 nan 8.270 nan 0.000 0.505 222 c N -1.129 117.460 118.600 -0.019 0.000 3.291 222 c HA 0.745 5.315 4.570 0.000 0.000 0.316 222 c C -0.912 173.112 174.090 -0.111 0.000 1.391 222 c CA -0.904 55.359 56.329 -0.108 0.000 1.394 222 c CB 1.871 44.281 42.510 -0.167 0.000 1.744 222 c HN 0.811 nan 8.230 nan 0.000 0.461 223 Q N 0.467 120.150 119.800 -0.194 0.000 2.315 223 Q HA 0.705 5.045 4.340 0.000 0.000 0.273 223 Q C -1.883 173.939 176.000 -0.297 0.000 1.053 223 Q CA -0.432 55.263 55.803 -0.180 0.000 0.817 223 Q CB 2.374 31.027 28.738 -0.141 0.000 1.326 223 Q HN 0.796 nan 8.270 nan 0.000 0.423 224 V N 3.368 123.011 119.914 -0.453 0.000 2.407 224 V HA 0.489 4.609 4.120 0.000 0.000 0.278 224 V C -0.532 175.320 176.094 -0.403 0.000 1.037 224 V CA -0.382 61.553 62.300 -0.608 0.000 0.900 224 V CB 0.996 31.994 31.823 -1.375 0.000 0.983 224 V HN 0.890 nan 8.190 nan 0.000 0.459 225 c N 5.688 124.154 118.600 -0.223 0.000 2.614 225 c HA 0.746 5.316 4.570 0.000 0.000 0.320 225 c C -0.018 174.193 174.090 0.202 0.000 1.200 225 c CA -0.905 55.422 56.329 -0.004 0.000 1.700 225 c CB 1.443 43.977 42.510 0.040 0.000 2.275 225 c HN 0.918 nan 8.230 nan 0.000 0.492 226 M N 2.060 121.778 119.600 0.196 0.000 2.465 226 M HA 0.456 4.936 4.480 0.000 0.000 0.316 226 M C -0.025 176.163 176.300 -0.187 0.000 1.121 226 M CA -0.374 54.951 55.300 0.042 0.000 0.934 226 M CB 1.110 33.670 32.600 -0.066 0.000 1.692 226 M HN 0.638 nan 8.290 nan 0.000 0.444 227 R N 4.805 124.835 120.500 -0.784 0.000 3.268 227 R HA 0.310 4.650 4.340 0.000 0.000 0.217 227 R C -1.299 174.626 176.300 -0.625 0.000 1.568 227 R CA 0.312 55.659 56.100 -1.255 0.000 1.322 227 R CB -0.742 28.480 30.300 -1.797 0.000 1.280 227 R HN 0.752 nan 8.270 nan 0.000 0.667 228 R N 1.073 121.348 120.500 -0.375 0.000 2.594 228 R HA 0.210 4.550 4.340 0.000 0.000 0.265 228 R C -1.146 175.077 176.300 -0.129 0.000 1.070 228 R CA -0.251 55.716 56.100 -0.222 0.000 0.909 228 R CB 1.301 31.502 30.300 -0.165 0.000 1.243 228 R HN 0.536 nan 8.270 nan 0.000 0.455 229 T N 0.000 114.496 114.554 -0.097 0.000 3.816 229 T HA 0.000 4.350 4.350 0.000 0.000 0.228 229 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 229 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658