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 1aif_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQSPAF MAASPGEKVT ITcSVSSSIS SSNLHWYQQK SETSPKPWIY DATA SEQUENCE GTSNLASGVP VRFSGSGSGT SYSLTISSME AEDAATYYcQ QWNSYPYTFG DATA SEQUENCE GGTKLEIKRA DAAPTVSIFP PSSEQLTSGG ASVVcFLNNF YPKDINVKWK DATA SEQUENCE IDGSERQNGV LNSWTDQDSK DSTYSMSSTL TLTKDEYERH NSYTcEATHK DATA SEQUENCE TSTSPIVKSF NRNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.290 176.300 -0.017 0.000 2.045 1 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 2 I N 1.435 121.990 120.570 -0.026 0.000 2.406 2 I HA 0.375 4.545 4.170 0.001 0.000 0.290 2 I C -0.503 175.589 176.117 -0.042 0.000 0.999 2 I CA -0.827 60.454 61.300 -0.032 0.000 1.124 2 I CB 1.708 39.683 38.000 -0.041 0.000 1.289 2 I HN -0.017 nan 8.210 nan 0.000 0.441 3 Q N 6.190 125.969 119.800 -0.036 0.000 2.333 3 Q HA 0.690 5.030 4.340 0.001 0.000 0.268 3 Q C -1.324 174.650 176.000 -0.043 0.000 1.007 3 Q CA -0.404 55.379 55.803 -0.033 0.000 0.810 3 Q CB 2.394 31.123 28.738 -0.016 0.000 1.264 3 Q HN 0.470 nan 8.270 nan 0.000 0.452 4 L N 1.792 122.981 121.223 -0.057 0.000 2.334 4 L HA 0.801 5.142 4.340 0.001 0.000 0.273 4 L C -0.168 176.685 176.870 -0.028 0.000 1.013 4 L CA -0.242 54.558 54.840 -0.067 0.000 0.816 4 L CB 2.184 44.162 42.059 -0.134 0.000 1.278 4 L HN 0.787 nan 8.230 nan 0.000 0.431 5 T N -0.948 113.601 114.554 -0.009 0.000 2.916 5 T HA 0.602 4.953 4.350 0.001 0.000 0.305 5 T C -0.803 173.914 174.700 0.027 0.000 1.119 5 T CA -0.976 61.129 62.100 0.009 0.000 1.008 5 T CB 1.521 70.395 68.868 0.010 0.000 1.129 5 T HN 0.467 nan 8.240 nan 0.000 0.480 6 Q N 1.582 121.400 119.800 0.031 0.000 2.347 6 Q HA 0.530 4.871 4.340 0.001 0.000 0.262 6 Q C -0.734 175.288 176.000 0.037 0.000 0.980 6 Q CA -0.736 55.105 55.803 0.063 0.000 0.867 6 Q CB 1.747 30.540 28.738 0.092 0.000 1.242 6 Q HN 0.767 nan 8.270 nan 0.000 0.453 7 S N 4.714 120.451 115.700 0.061 0.000 2.430 7 S HA 0.506 4.977 4.470 0.001 0.000 0.289 7 S C -2.328 172.302 174.600 0.051 0.000 1.143 7 S CA -1.036 57.189 58.200 0.042 0.000 1.067 7 S CB 0.563 63.793 63.200 0.049 0.000 0.964 7 S HN 0.438 nan 8.310 nan 0.000 0.485 8 P HA 0.627 nan 4.420 nan 0.000 0.321 8 P C 0.400 177.648 177.300 -0.086 0.000 1.259 8 P CA -0.748 62.344 63.100 -0.014 0.000 0.864 8 P CB 1.007 32.713 31.700 0.010 0.000 1.355 9 A N -1.022 121.687 122.820 -0.186 0.000 1.843 9 A HA 0.224 4.545 4.320 0.001 0.000 0.213 9 A C 0.213 177.406 177.584 -0.653 0.000 1.202 9 A CA 1.444 53.166 52.037 -0.525 0.000 0.607 9 A CB -1.095 17.448 19.000 -0.760 0.000 0.847 9 A HN 0.454 nan 8.150 nan 0.000 0.445 10 F N -2.030 117.926 119.950 0.010 0.000 2.551 10 F HA 0.744 5.271 4.527 0.001 0.000 0.316 10 F C -0.139 175.676 175.800 0.024 0.000 1.089 10 F CA -0.944 57.065 58.000 0.014 0.000 0.915 10 F CB 1.825 40.825 39.000 0.001 0.000 1.186 10 F HN 0.119 nan 8.300 nan 0.000 0.456 11 M N 2.085 121.813 119.600 0.213 0.000 2.755 11 M HA 0.901 5.382 4.480 0.001 0.000 0.298 11 M C -1.701 174.676 176.300 0.128 0.000 1.251 11 M CA -0.853 54.527 55.300 0.134 0.000 0.817 11 M CB 2.496 35.153 32.600 0.094 0.000 1.760 11 M HN 0.689 nan 8.290 nan 0.000 0.473 12 A N 1.519 124.397 122.820 0.096 0.000 2.429 12 A HA 0.902 5.223 4.320 0.001 0.000 0.289 12 A C -1.732 175.893 177.584 0.068 0.000 1.043 12 A CA -0.216 51.878 52.037 0.095 0.000 0.722 12 A CB 0.804 19.863 19.000 0.099 0.000 1.243 12 A HN 1.247 nan 8.150 nan 0.000 0.415 13 A N 1.901 124.757 122.820 0.060 0.000 2.356 13 A HA 0.787 5.108 4.320 0.001 0.000 0.310 13 A C 0.203 177.800 177.584 0.021 0.000 1.075 13 A CA -0.095 51.961 52.037 0.031 0.000 0.746 13 A CB 0.937 19.945 19.000 0.014 0.000 1.221 13 A HN 1.760 nan 8.150 nan 0.000 0.443 14 S N 2.466 118.172 115.700 0.010 0.000 2.565 14 S HA 0.481 4.952 4.470 0.001 0.000 0.276 14 S C -2.729 171.862 174.600 -0.016 0.000 1.326 14 S CA -1.138 57.061 58.200 -0.002 0.000 1.045 14 S CB 0.332 63.531 63.200 -0.002 0.000 0.918 14 S HN 0.455 nan 8.310 nan 0.000 0.505 15 P HA 0.276 nan 4.420 nan 0.000 0.266 15 P C 0.981 178.263 177.300 -0.031 0.000 1.215 15 P CA 1.090 64.173 63.100 -0.028 0.000 0.763 15 P CB 0.285 31.966 31.700 -0.031 0.000 0.806 16 G N 1.872 110.648 108.800 -0.039 0.000 2.192 16 G HA2 -0.186 3.775 3.960 0.001 0.000 0.193 16 G HA3 -0.186 3.775 3.960 0.001 0.000 0.193 16 G C 0.247 175.119 174.900 -0.047 0.000 0.999 16 G CA -0.338 44.736 45.100 -0.043 0.000 0.659 16 G HN 0.546 nan 8.290 nan 0.000 0.503 17 E N 0.315 120.487 120.200 -0.046 0.000 2.385 17 E HA 0.565 4.916 4.350 0.001 0.000 0.254 17 E C 0.009 176.569 176.600 -0.066 0.000 1.228 17 E CA -0.626 55.747 56.400 -0.044 0.000 0.956 17 E CB 0.506 30.188 29.700 -0.031 0.000 1.116 17 E HN 0.172 nan 8.360 nan 0.000 0.507 18 K N 1.570 121.933 120.400 -0.062 0.000 2.425 18 K HA 0.307 4.628 4.320 0.001 0.000 0.259 18 K C -1.637 174.916 176.600 -0.078 0.000 0.978 18 K CA -0.581 55.657 56.287 -0.081 0.000 0.883 18 K CB 1.217 33.676 32.500 -0.067 0.000 1.110 18 K HN 0.233 nan 8.250 nan 0.000 0.436 19 V N 2.840 122.691 119.914 -0.105 0.000 2.532 19 V HA 0.435 4.556 4.120 0.001 0.000 0.295 19 V C -0.023 176.005 176.094 -0.109 0.000 1.041 19 V CA -0.635 61.608 62.300 -0.094 0.000 0.926 19 V CB 1.572 33.333 31.823 -0.103 0.000 0.992 19 V HN 0.904 nan 8.190 nan 0.000 0.457 20 T N 4.134 118.639 114.554 -0.081 0.000 3.066 20 T HA 0.530 4.881 4.350 0.001 0.000 0.318 20 T C -0.801 173.868 174.700 -0.052 0.000 0.979 20 T CA -0.521 61.529 62.100 -0.084 0.000 1.025 20 T CB 0.442 69.275 68.868 -0.058 0.000 1.002 20 T HN 0.649 nan 8.240 nan 0.000 0.453 21 I N 2.820 123.341 120.570 -0.081 0.000 2.331 21 I HA 0.654 4.824 4.170 0.001 0.000 0.292 21 I C 0.498 176.673 176.117 0.097 0.000 0.998 21 I CA -0.722 60.580 61.300 0.004 0.000 1.267 21 I CB 1.324 39.323 38.000 -0.001 0.000 1.386 21 I HN 0.629 nan 8.210 nan 0.000 0.476 22 T N 2.845 117.496 114.554 0.161 0.000 2.847 22 T HA 0.540 4.891 4.350 0.001 0.000 0.279 22 T C -0.261 174.650 174.700 0.353 0.000 0.984 22 T CA -0.702 61.540 62.100 0.237 0.000 0.988 22 T CB 1.733 70.689 68.868 0.146 0.000 1.040 22 T HN 0.880 nan 8.240 nan 0.000 0.528 23 c N 1.731 120.548 118.600 0.361 0.000 2.985 23 c HA 0.802 5.373 4.570 0.001 0.000 0.332 23 c C -1.283 172.926 174.090 0.199 0.000 1.164 23 c CA -0.246 56.216 56.329 0.222 0.000 1.347 23 c CB 0.643 43.191 42.510 0.063 0.000 1.764 23 c HN 1.298 nan 8.230 nan 0.000 0.489 24 S N 4.130 119.889 115.700 0.099 0.000 2.603 24 S HA 0.677 5.148 4.470 0.001 0.000 0.274 24 S C -0.831 173.799 174.600 0.050 0.000 1.168 24 S CA -0.652 57.621 58.200 0.123 0.000 0.963 24 S CB 0.702 63.970 63.200 0.114 0.000 1.078 24 S HN 1.004 nan 8.310 nan 0.000 0.477 25 V N 2.450 122.401 119.914 0.061 0.000 3.385 25 V HA 0.380 4.501 4.120 0.001 0.000 0.301 25 V C 1.788 177.895 176.094 0.020 0.000 1.082 25 V CA 0.101 62.405 62.300 0.007 0.000 1.085 25 V CB 1.121 32.939 31.823 -0.008 0.000 1.152 25 V HN 1.138 nan 8.190 nan 0.000 0.465 26 S N -0.709 114.993 115.700 0.002 0.000 2.456 26 S HA 0.108 4.579 4.470 0.001 0.000 0.224 26 S C 0.681 175.291 174.600 0.015 0.000 1.035 26 S CA 0.102 58.306 58.200 0.008 0.000 0.940 26 S CB 0.085 63.284 63.200 -0.001 0.000 0.799 26 S HN 0.633 nan 8.310 nan 0.000 0.508 27 S N 1.846 117.555 115.700 0.015 0.000 2.536 27 S HA 0.538 5.009 4.470 0.001 0.000 0.298 27 S C -0.589 174.033 174.600 0.037 0.000 1.083 27 S CA -0.830 57.383 58.200 0.022 0.000 0.995 27 S CB 1.823 65.031 63.200 0.014 0.000 1.058 27 S HN 0.395 nan 8.310 nan 0.000 0.488 28 S N 2.439 118.167 115.700 0.046 0.000 2.560 28 S HA 0.181 4.651 4.470 0.001 0.000 0.323 28 S C 0.548 175.191 174.600 0.070 0.000 1.191 28 S CA -0.503 57.737 58.200 0.067 0.000 1.231 28 S CB -1.401 61.833 63.200 0.056 0.000 1.224 28 S HN 0.593 nan 8.310 nan 0.000 0.545 29 I N 0.187 120.806 120.570 0.081 0.000 3.932 29 I HA 0.692 4.863 4.170 0.001 0.000 0.256 29 I C 0.378 176.569 176.117 0.124 0.000 1.408 29 I CA -0.895 60.447 61.300 0.069 0.000 0.882 29 I CB 0.352 38.361 38.000 0.016 0.000 1.657 29 I HN 0.416 nan 8.210 nan 0.000 0.733 30 S N -0.313 115.460 115.700 0.121 0.000 2.473 30 S HA 0.434 4.905 4.470 0.001 0.000 0.307 30 S C 0.632 175.374 174.600 0.237 0.000 1.094 30 S CA -0.208 58.089 58.200 0.162 0.000 1.070 30 S CB 1.281 64.546 63.200 0.108 0.000 1.019 30 S HN 0.704 nan 8.310 nan 0.000 0.480 31 S N 3.480 119.387 115.700 0.345 0.000 2.444 31 S HA -0.202 4.269 4.470 0.001 0.000 0.274 31 S C 1.465 176.258 174.600 0.322 0.000 1.130 31 S CA 2.364 60.850 58.200 0.476 0.000 1.243 31 S CB -1.076 62.257 63.200 0.221 0.000 1.166 31 S HN 0.915 nan 8.310 nan 0.000 0.439 32 S N 1.747 117.569 115.700 0.203 0.000 3.110 32 S HA 0.149 4.620 4.470 0.001 0.000 0.253 32 S C 0.400 175.102 174.600 0.171 0.000 1.074 32 S CA 0.136 58.441 58.200 0.175 0.000 1.201 32 S CB -0.561 62.716 63.200 0.129 0.000 0.889 32 S HN 0.457 nan 8.310 nan 0.000 0.490 33 N N 0.550 119.340 118.700 0.150 0.000 2.228 33 N HA 0.185 4.926 4.740 0.001 0.000 0.237 33 N C -1.322 174.176 175.510 -0.020 0.000 1.382 33 N CA -0.138 52.965 53.050 0.088 0.000 0.787 33 N CB 0.603 39.116 38.487 0.043 0.000 1.320 33 N HN 0.213 nan 8.380 nan 0.000 0.507 34 L N 2.101 123.341 121.223 0.028 0.000 2.318 34 L HA 0.460 4.801 4.340 0.001 0.000 0.277 34 L C -0.953 176.008 176.870 0.152 0.000 1.008 34 L CA -0.260 54.481 54.840 -0.165 0.000 0.846 34 L CB 0.036 41.763 42.059 -0.553 0.000 1.220 34 L HN 0.213 nan 8.230 nan 0.000 0.423 35 H N 3.230 122.280 119.070 -0.033 0.000 2.488 35 H HA 0.373 4.930 4.556 0.002 0.000 0.347 35 H C -1.198 174.059 175.328 -0.118 0.000 1.174 35 H CA -0.212 55.856 56.048 0.033 0.000 1.307 35 H CB 0.950 30.827 29.762 0.192 0.000 1.517 35 H HN 0.520 nan 8.280 nan 0.000 0.554 36 W N 1.827 123.123 121.300 -0.007 0.000 2.683 36 W HA 0.360 5.021 4.660 0.001 0.000 0.329 36 W C -1.068 175.410 176.519 -0.069 0.000 1.037 36 W CA -0.478 56.908 57.345 0.068 0.000 1.232 36 W CB 1.006 30.555 29.460 0.148 0.000 1.390 36 W HN 0.438 nan 8.180 nan 0.000 0.465 37 Y N 2.040 122.677 120.300 0.562 0.000 2.446 37 Y HA 0.405 4.956 4.550 0.002 0.000 0.338 37 Y C 0.186 176.286 175.900 0.333 0.000 1.055 37 Y CA -1.025 57.339 58.100 0.439 0.000 1.101 37 Y CB 1.898 40.563 38.460 0.341 0.000 1.221 37 Y HN 0.229 nan 8.280 nan 0.000 0.460 38 Q N 3.031 122.954 119.800 0.204 0.000 2.340 38 Q HA 0.343 4.683 4.340 0.001 0.000 0.268 38 Q C -1.609 174.266 176.000 -0.208 0.000 1.031 38 Q CA -1.008 54.614 55.803 -0.302 0.000 0.804 38 Q CB 2.097 30.160 28.738 -1.125 0.000 1.286 38 Q HN 0.840 nan 8.270 nan 0.000 0.448 39 Q N 3.670 123.333 119.800 -0.227 0.000 2.325 39 Q HA 0.386 4.727 4.340 0.001 0.000 0.270 39 Q C -1.610 174.290 176.000 -0.166 0.000 1.020 39 Q CA -0.543 55.202 55.803 -0.097 0.000 0.785 39 Q CB 1.552 30.329 28.738 0.066 0.000 1.259 39 Q HN 0.365 nan 8.270 nan 0.000 0.452 40 K N 2.610 122.935 120.400 -0.124 0.000 2.263 40 K HA 0.246 4.567 4.320 0.001 0.000 0.272 40 K C -0.553 176.021 176.600 -0.045 0.000 1.033 40 K CA -0.395 55.831 56.287 -0.101 0.000 0.884 40 K CB 1.282 33.730 32.500 -0.086 0.000 1.107 40 K HN 0.952 nan 8.250 nan 0.000 0.460 41 S N 2.771 118.451 115.700 -0.034 0.000 2.930 41 S HA -0.211 4.260 4.470 0.001 0.000 0.351 41 S C 0.591 175.190 174.600 -0.002 0.000 1.210 41 S CA 0.813 59.008 58.200 -0.008 0.000 0.993 41 S CB 0.120 63.320 63.200 0.000 0.000 0.682 41 S HN 0.959 nan 8.310 nan 0.000 0.484 42 E N -0.195 120.008 120.200 0.005 0.000 4.028 42 E HA -0.216 4.135 4.350 0.001 0.000 0.343 42 E C 0.190 176.793 176.600 0.005 0.000 0.700 42 E CA 1.368 57.771 56.400 0.005 0.000 1.288 42 E CB -1.838 27.865 29.700 0.004 0.000 1.677 42 E HN 1.145 nan 8.360 nan 0.000 0.424 43 T N -2.910 111.646 114.554 0.003 0.000 2.654 43 T HA 0.590 4.941 4.350 0.001 0.000 0.289 43 T C -0.132 174.572 174.700 0.007 0.000 1.062 43 T CA -0.381 61.723 62.100 0.008 0.000 1.041 43 T CB 1.564 70.440 68.868 0.015 0.000 1.417 43 T HN 0.179 nan 8.240 nan 0.000 0.510 44 S N 0.202 115.912 115.700 0.016 0.000 2.578 44 S HA 0.625 5.096 4.470 0.001 0.000 0.283 44 S C -2.940 171.687 174.600 0.045 0.000 1.195 44 S CA -1.345 56.864 58.200 0.016 0.000 1.050 44 S CB 0.151 63.363 63.200 0.021 0.000 1.012 44 S HN 0.549 nan 8.310 nan 0.000 0.511 45 P HA 0.043 nan 4.420 nan 0.000 0.259 45 P C -0.834 176.601 177.300 0.225 0.000 1.163 45 P CA 0.399 63.568 63.100 0.116 0.000 0.760 45 P CB 0.194 31.901 31.700 0.012 0.000 0.762 46 K N 5.607 126.176 120.400 0.281 0.000 2.404 46 K HA 0.330 4.651 4.320 0.001 0.000 0.257 46 K C -2.483 174.406 176.600 0.482 0.000 1.026 46 K CA -2.452 54.033 56.287 0.329 0.000 0.951 46 K CB 0.599 33.252 32.500 0.255 0.000 1.203 46 K HN 0.195 nan 8.250 nan 0.000 0.446 47 P HA -0.175 nan 4.420 nan 0.000 0.247 47 P C -0.403 177.081 177.300 0.306 0.000 1.141 47 P CA 0.499 63.770 63.100 0.286 0.000 0.858 47 P CB 0.130 31.967 31.700 0.228 0.000 0.804 48 W N 4.224 125.499 121.300 -0.041 0.000 2.720 48 W HA 0.186 4.848 4.660 0.002 0.000 0.301 48 W C 0.388 176.883 176.519 -0.041 0.000 1.097 48 W CA 0.252 57.578 57.345 -0.032 0.000 1.573 48 W CB 0.285 29.751 29.460 0.011 0.000 1.160 48 W HN 0.080 nan 8.180 nan 0.000 0.520 49 I N 0.776 121.458 120.570 0.187 0.000 2.465 49 I HA 0.186 4.357 4.170 0.001 0.000 0.291 49 I C -0.963 175.197 176.117 0.072 0.000 1.014 49 I CA -1.068 60.272 61.300 0.068 0.000 1.093 49 I CB 1.634 39.709 38.000 0.125 0.000 1.267 49 I HN -0.096 nan 8.210 nan 0.000 0.431 50 Y N 4.083 124.284 120.300 -0.165 0.000 2.549 50 Y HA 0.942 5.492 4.550 0.001 0.000 0.339 50 Y C 0.515 176.349 175.900 -0.111 0.000 1.053 50 Y CA -0.827 57.063 58.100 -0.350 0.000 1.105 50 Y CB 0.811 38.943 38.460 -0.546 0.000 1.258 50 Y HN 0.827 nan 8.280 nan 0.000 0.478 51 G N 0.778 109.658 108.800 0.133 0.000 2.593 51 G HA2 -0.209 3.752 3.960 0.001 0.000 0.237 51 G HA3 -0.209 3.752 3.960 0.001 0.000 0.237 51 G C 0.188 175.209 174.900 0.201 0.000 1.312 51 G CA 0.054 45.242 45.100 0.146 0.000 0.896 51 G HN 1.099 nan 8.290 nan 0.000 0.574 52 T N -0.053 114.616 114.554 0.193 0.000 3.044 52 T HA 0.451 4.802 4.350 0.001 0.000 0.260 52 T C 1.688 176.495 174.700 0.179 0.000 1.019 52 T CA 1.400 63.672 62.100 0.287 0.000 0.921 52 T CB 0.094 69.166 68.868 0.341 0.000 1.053 52 T HN 1.715 nan 8.240 nan 0.000 0.533 53 S N -0.191 115.543 115.700 0.057 0.000 2.820 53 S HA 0.225 4.695 4.470 0.001 0.000 0.265 53 S C -0.072 174.451 174.600 -0.129 0.000 1.043 53 S CA -0.640 57.549 58.200 -0.018 0.000 1.245 53 S CB 0.026 63.216 63.200 -0.017 0.000 1.187 53 S HN 0.165 nan 8.310 nan 0.000 0.673 54 N N 1.963 120.524 118.700 -0.231 0.000 2.529 54 N HA 0.419 5.159 4.740 0.001 0.000 0.278 54 N C -0.880 174.276 175.510 -0.591 0.000 1.146 54 N CA -0.086 52.658 53.050 -0.510 0.000 0.980 54 N CB 1.154 39.101 38.487 -0.900 0.000 1.124 54 N HN 0.369 nan 8.380 nan 0.000 0.458 55 L N 1.495 122.400 121.223 -0.530 0.000 2.343 55 L HA 0.500 4.841 4.340 0.001 0.000 0.275 55 L C 0.727 177.342 176.870 -0.425 0.000 1.056 55 L CA -0.785 53.794 54.840 -0.436 0.000 0.804 55 L CB 1.275 43.134 42.059 -0.333 0.000 1.203 55 L HN 0.458 nan 8.230 nan 0.000 0.440 56 A N 1.305 123.975 122.820 -0.250 0.000 2.286 56 A HA 0.293 4.614 4.320 0.001 0.000 0.286 56 A C 0.377 177.906 177.584 -0.092 0.000 1.097 56 A CA -0.346 51.722 52.037 0.053 0.000 0.821 56 A CB 0.780 19.840 19.000 0.100 0.000 1.076 56 A HN 0.646 nan 8.150 nan 0.000 0.490 57 S N 0.202 115.904 115.700 0.005 0.000 3.448 57 S HA 0.286 4.757 4.470 0.001 0.000 0.408 57 S C 1.443 175.983 174.600 -0.100 0.000 1.128 57 S CA 1.609 59.786 58.200 -0.039 0.000 1.339 57 S CB -1.057 62.137 63.200 -0.010 0.000 0.915 57 S HN 2.362 nan 8.310 nan 0.000 0.546 58 G N 2.995 111.715 108.800 -0.133 0.000 2.339 58 G HA2 -0.241 3.720 3.960 0.001 0.000 0.209 58 G HA3 -0.241 3.720 3.960 0.001 0.000 0.209 58 G C 0.115 174.858 174.900 -0.261 0.000 1.015 58 G CA -0.286 44.725 45.100 -0.148 0.000 0.635 58 G HN 0.960 nan 8.290 nan 0.000 0.499 59 V N 4.744 124.360 119.914 -0.497 0.000 2.583 59 V HA 0.236 4.357 4.120 0.001 0.000 0.302 59 V C -1.005 174.906 176.094 -0.305 0.000 1.033 59 V CA -0.043 61.785 62.300 -0.788 0.000 1.194 59 V CB 0.348 31.530 31.823 -1.068 0.000 0.879 59 V HN 0.392 nan 8.190 nan 0.000 0.482 60 P HA 0.034 nan 4.420 nan 0.000 0.266 60 P C 0.679 178.074 177.300 0.159 0.000 1.195 60 P CA -0.016 63.155 63.100 0.118 0.000 0.768 60 P CB 0.735 32.586 31.700 0.252 0.000 0.838 61 V N 0.881 120.829 119.914 0.057 0.000 3.593 61 V HA -0.061 4.060 4.120 0.001 0.000 0.275 61 V C 1.684 177.796 176.094 0.030 0.000 1.237 61 V CA 0.767 63.085 62.300 0.030 0.000 1.194 61 V CB -1.836 29.980 31.823 -0.012 0.000 0.949 61 V HN 0.567 nan 8.190 nan 0.000 0.467 62 R N -1.679 118.845 120.500 0.039 0.000 2.334 62 R HA 0.319 4.660 4.340 0.001 0.000 0.216 62 R C 0.089 176.312 176.300 -0.128 0.000 0.905 62 R CA -0.292 55.765 56.100 -0.073 0.000 1.064 62 R CB -0.108 30.105 30.300 -0.146 0.000 1.046 62 R HN 0.424 nan 8.270 nan 0.000 0.508 63 F N 0.999 120.915 119.950 -0.056 0.000 2.377 63 F HA 0.426 4.954 4.527 0.001 0.000 0.328 63 F C 0.204 175.943 175.800 -0.102 0.000 1.094 63 F CA -0.167 57.793 58.000 -0.067 0.000 1.093 63 F CB 2.044 41.018 39.000 -0.043 0.000 1.214 63 F HN -0.115 nan 8.300 nan 0.000 0.518 64 S N 0.597 116.360 115.700 0.105 0.000 2.572 64 S HA 0.674 5.145 4.470 0.001 0.000 0.274 64 S C -0.459 174.110 174.600 -0.051 0.000 1.150 64 S CA -0.879 57.320 58.200 -0.001 0.000 0.944 64 S CB 1.751 64.934 63.200 -0.028 0.000 1.071 64 S HN 0.922 nan 8.310 nan 0.000 0.479 65 G N 1.179 109.952 108.800 -0.046 0.000 2.482 65 G HA2 0.790 4.751 3.960 0.001 0.000 0.317 65 G HA3 0.790 4.751 3.960 0.001 0.000 0.317 65 G C -0.840 174.077 174.900 0.028 0.000 1.241 65 G CA -0.701 44.384 45.100 -0.026 0.000 0.967 65 G HN 1.115 nan 8.290 nan 0.000 0.482 66 S N -0.420 115.324 115.700 0.073 0.000 2.608 66 S HA 0.863 5.334 4.470 0.001 0.000 0.285 66 S C -0.446 174.157 174.600 0.005 0.000 1.108 66 S CA 0.090 58.313 58.200 0.039 0.000 0.858 66 S CB 1.444 64.641 63.200 -0.005 0.000 1.077 66 S HN 2.451 nan 8.310 nan 0.000 0.450 67 G N 0.333 109.062 108.800 -0.118 0.000 2.328 67 G HA2 0.696 4.657 3.960 0.001 0.000 0.295 67 G HA3 0.696 4.657 3.960 0.001 0.000 0.295 67 G C -1.054 173.582 174.900 -0.440 0.000 1.413 67 G CA 0.063 44.938 45.100 -0.375 0.000 0.817 67 G HN 2.288 nan 8.290 nan 0.000 0.546 68 S N -1.090 114.307 115.700 -0.505 0.000 2.582 68 S HA 0.829 5.300 4.470 0.001 0.000 0.296 68 S C 0.369 174.839 174.600 -0.216 0.000 1.118 68 S CA 0.618 58.649 58.200 -0.282 0.000 0.947 68 S CB 1.182 64.308 63.200 -0.124 0.000 1.131 68 S HN 3.020 nan 8.310 nan 0.000 0.453 69 G N 2.739 111.483 108.800 -0.094 0.000 2.709 69 G HA2 -0.110 3.851 3.960 0.001 0.000 0.228 69 G HA3 -0.110 3.851 3.960 0.001 0.000 0.228 69 G C 0.725 175.690 174.900 0.109 0.000 1.215 69 G CA 0.705 45.808 45.100 0.005 0.000 1.003 69 G HN 2.126 nan 8.290 nan 0.000 0.584 70 T N -2.240 112.368 114.554 0.090 0.000 3.037 70 T HA 0.521 4.871 4.350 0.001 0.000 0.252 70 T C 1.031 175.863 174.700 0.220 0.000 1.073 70 T CA 1.529 63.733 62.100 0.173 0.000 1.091 70 T CB 0.361 69.288 68.868 0.098 0.000 0.935 70 T HN 0.981 nan 8.240 nan 0.000 0.488 71 S N 1.521 117.276 115.700 0.092 0.000 2.498 71 S HA 0.614 5.085 4.470 0.001 0.000 0.324 71 S C -1.536 173.072 174.600 0.014 0.000 1.071 71 S CA -0.720 57.554 58.200 0.123 0.000 1.113 71 S CB 0.167 63.409 63.200 0.069 0.000 0.976 71 S HN 0.365 nan 8.310 nan 0.000 0.462 72 Y N 1.680 122.058 120.300 0.130 0.000 2.361 72 Y HA 0.609 5.160 4.550 0.002 0.000 0.332 72 Y C 0.865 176.940 175.900 0.292 0.000 1.101 72 Y CA -0.930 57.295 58.100 0.209 0.000 1.137 72 Y CB 1.403 40.015 38.460 0.254 0.000 1.207 72 Y HN 0.603 nan 8.280 nan 0.000 0.463 73 S N 3.056 118.963 115.700 0.346 0.000 2.709 73 S HA 0.867 5.338 4.470 0.001 0.000 0.302 73 S C -1.514 173.095 174.600 0.016 0.000 1.127 73 S CA -0.850 57.485 58.200 0.226 0.000 0.905 73 S CB 1.939 65.189 63.200 0.082 0.000 1.151 73 S HN 0.753 nan 8.310 nan 0.000 0.510 74 L N 0.412 121.485 121.223 -0.250 0.000 2.422 74 L HA 0.784 5.125 4.340 0.001 0.000 0.264 74 L C -1.594 175.116 176.870 -0.266 0.000 0.984 74 L CA -0.145 54.408 54.840 -0.478 0.000 0.819 74 L CB 2.242 43.688 42.059 -1.020 0.000 1.330 74 L HN 0.951 nan 8.230 nan 0.000 0.410 75 T N 4.964 119.410 114.554 -0.179 0.000 2.971 75 T HA 0.529 4.880 4.350 0.001 0.000 0.304 75 T C -0.696 173.914 174.700 -0.150 0.000 1.038 75 T CA -0.278 61.736 62.100 -0.142 0.000 1.007 75 T CB 1.536 70.343 68.868 -0.101 0.000 1.055 75 T HN 0.373 nan 8.240 nan 0.000 0.451 76 I N 2.469 122.904 120.570 -0.226 0.000 2.312 76 I HA 0.255 4.426 4.170 0.001 0.000 0.290 76 I C 1.453 177.406 176.117 -0.274 0.000 1.008 76 I CA -0.421 60.641 61.300 -0.397 0.000 1.226 76 I CB 1.565 39.269 38.000 -0.494 0.000 1.371 76 I HN 0.623 nan 8.210 nan 0.000 0.468 77 S N 3.805 119.359 115.700 -0.244 0.000 2.444 77 S HA -0.145 4.326 4.470 0.001 0.000 0.225 77 S C 0.807 175.318 174.600 -0.147 0.000 1.042 77 S CA 1.614 59.719 58.200 -0.157 0.000 1.132 77 S CB -0.092 63.030 63.200 -0.129 0.000 1.099 77 S HN 0.803 nan 8.310 nan 0.000 0.417 78 S N 1.495 117.100 115.700 -0.158 0.000 2.528 78 S HA 0.556 5.027 4.470 0.001 0.000 0.303 78 S C -0.404 174.110 174.600 -0.144 0.000 1.123 78 S CA -0.656 57.471 58.200 -0.121 0.000 1.138 78 S CB 0.729 63.877 63.200 -0.087 0.000 0.984 78 S HN 0.379 nan 8.310 nan 0.000 0.474 79 M N 3.589 123.109 119.600 -0.133 0.000 2.240 79 M HA 0.076 4.557 4.480 0.001 0.000 0.346 79 M C -0.089 176.167 176.300 -0.074 0.000 1.236 79 M CA 1.486 56.716 55.300 -0.117 0.000 0.986 79 M CB 0.081 32.637 32.600 -0.074 0.000 1.786 79 M HN 0.641 nan 8.290 nan 0.000 0.457 80 E N 3.125 123.295 120.200 -0.051 0.000 2.447 80 E HA 0.544 4.895 4.350 0.001 0.000 0.258 80 E C 0.004 176.612 176.600 0.014 0.000 0.916 80 E CA -0.025 56.366 56.400 -0.016 0.000 0.846 80 E CB 1.187 30.883 29.700 -0.006 0.000 1.517 80 E HN 0.713 nan 8.360 nan 0.000 0.418 81 A N 0.509 123.340 122.820 0.018 0.000 2.123 81 A HA -0.087 4.234 4.320 0.001 0.000 0.214 81 A C 1.126 178.736 177.584 0.042 0.000 1.152 81 A CA 0.808 52.856 52.037 0.018 0.000 0.728 81 A CB -0.161 18.837 19.000 -0.003 0.000 0.814 81 A HN 0.432 nan 8.150 nan 0.000 0.464 82 E N -0.114 120.132 120.200 0.078 0.000 2.419 82 E HA 0.041 4.392 4.350 0.001 0.000 0.190 82 E C -0.727 175.974 176.600 0.169 0.000 1.040 82 E CA 0.051 56.514 56.400 0.104 0.000 0.900 82 E CB -0.141 29.629 29.700 0.116 0.000 1.054 82 E HN 0.369 nan 8.360 nan 0.000 0.462 83 D N 1.086 121.597 120.400 0.184 0.000 2.369 83 D HA 0.145 4.786 4.640 0.001 0.000 0.211 83 D C 1.105 177.551 176.300 0.243 0.000 1.077 83 D CA 0.254 54.441 54.000 0.312 0.000 0.842 83 D CB 0.541 41.504 40.800 0.272 0.000 0.947 83 D HN 0.285 nan 8.370 nan 0.000 0.509 84 A N 0.571 123.458 122.820 0.110 0.000 2.207 84 A HA 0.305 4.626 4.320 0.001 0.000 0.205 84 A C 1.288 178.862 177.584 -0.018 0.000 1.310 84 A CA 0.423 52.496 52.037 0.059 0.000 0.926 84 A CB -0.638 18.372 19.000 0.017 0.000 0.778 84 A HN 0.202 nan 8.150 nan 0.000 0.497 85 A N -0.828 121.912 122.820 -0.134 0.000 2.445 85 A HA 0.597 4.918 4.320 0.001 0.000 0.270 85 A C 0.539 177.888 177.584 -0.392 0.000 1.495 85 A CA 0.118 51.935 52.037 -0.366 0.000 0.840 85 A CB 0.029 18.619 19.000 -0.682 0.000 1.472 85 A HN 0.258 nan 8.150 nan 0.000 0.541 86 T N -0.043 114.218 114.554 -0.490 0.000 2.809 86 T HA 0.565 4.916 4.350 0.001 0.000 0.284 86 T C -1.554 172.826 174.700 -0.533 0.000 0.992 86 T CA 0.186 62.060 62.100 -0.375 0.000 0.957 86 T CB 0.139 68.851 68.868 -0.261 0.000 0.942 86 T HN 0.335 nan 8.240 nan 0.000 0.439 87 Y N 2.246 122.474 120.300 -0.120 0.000 2.387 87 Y HA 0.635 5.186 4.550 0.001 0.000 0.330 87 Y C -0.436 175.522 175.900 0.098 0.000 1.133 87 Y CA -0.823 57.316 58.100 0.065 0.000 1.152 87 Y CB 1.157 39.692 38.460 0.124 0.000 1.215 87 Y HN 0.561 nan 8.280 nan 0.000 0.466 88 Y N 0.587 121.149 120.300 0.437 0.000 2.470 88 Y HA 0.489 5.039 4.550 0.001 0.000 0.341 88 Y C -0.312 175.683 175.900 0.158 0.000 1.021 88 Y CA -1.494 56.770 58.100 0.274 0.000 1.025 88 Y CB 1.450 40.036 38.460 0.210 0.000 1.266 88 Y HN 0.784 nan 8.280 nan 0.000 0.448 89 c N 1.292 119.824 118.600 -0.113 0.000 2.351 89 c HA 0.844 5.414 4.570 0.001 0.000 0.359 89 c C -0.489 173.408 174.090 -0.322 0.000 1.193 89 c CA -0.607 55.365 56.329 -0.596 0.000 2.270 89 c CB 1.263 43.040 42.510 -1.221 0.000 2.369 89 c HN 0.896 nan 8.230 nan 0.000 0.553 90 Q N 0.605 120.137 119.800 -0.447 0.000 2.340 90 Q HA 0.314 4.655 4.340 0.001 0.000 0.276 90 Q C -1.683 173.857 176.000 -0.767 0.000 1.048 90 Q CA -0.212 55.149 55.803 -0.738 0.000 0.832 90 Q CB 2.070 30.265 28.738 -0.904 0.000 1.373 90 Q HN 0.892 nan 8.270 nan 0.000 0.409 91 Q N 3.261 122.520 119.800 -0.901 0.000 2.372 91 Q HA 0.184 4.525 4.340 0.001 0.000 0.259 91 Q C -1.366 174.209 176.000 -0.709 0.000 0.993 91 Q CA -0.175 55.249 55.803 -0.632 0.000 0.854 91 Q CB 0.457 28.946 28.738 -0.415 0.000 1.231 91 Q HN 0.744 nan 8.270 nan 0.000 0.462 92 W N 3.913 124.905 121.300 -0.513 0.000 2.764 92 W HA 0.288 4.950 4.660 0.002 0.000 0.427 92 W C 0.950 177.342 176.519 -0.213 0.000 0.896 92 W CA -0.493 56.440 57.345 -0.686 0.000 2.307 92 W CB 0.273 29.162 29.460 -0.951 0.000 1.192 92 W HN 0.629 nan 8.180 nan 0.000 0.731 93 N N 0.262 119.015 118.700 0.088 0.000 2.131 93 N HA -0.025 4.716 4.740 0.001 0.000 0.190 93 N C 0.574 176.186 175.510 0.169 0.000 1.055 93 N CA 1.196 54.307 53.050 0.101 0.000 0.853 93 N CB 0.091 38.600 38.487 0.037 0.000 1.035 93 N HN -0.086 nan 8.380 nan 0.000 0.440 94 S N -1.440 114.340 115.700 0.134 0.000 2.536 94 S HA 0.387 4.858 4.470 0.001 0.000 0.298 94 S C -1.390 173.233 174.600 0.039 0.000 1.083 94 S CA -0.702 57.581 58.200 0.139 0.000 0.995 94 S CB 0.131 63.387 63.200 0.093 0.000 1.058 94 S HN 0.203 nan 8.310 nan 0.000 0.488 95 Y N 3.785 123.974 120.300 -0.185 0.000 2.597 95 Y HA 0.263 4.813 4.550 0.001 0.000 0.336 95 Y C -1.360 174.423 175.900 -0.195 0.000 1.216 95 Y CA -1.182 56.696 58.100 -0.369 0.000 1.463 95 Y CB 0.001 38.261 38.460 -0.332 0.000 1.303 95 Y HN 0.478 nan 8.280 nan 0.000 0.576 96 P HA 0.158 nan 4.420 nan 0.000 0.284 96 P C -1.548 175.616 177.300 -0.226 0.000 1.258 96 P CA -0.591 62.398 63.100 -0.186 0.000 0.824 96 P CB 0.887 32.539 31.700 -0.079 0.000 1.038 97 Y N 0.654 120.811 120.300 -0.238 0.000 2.436 97 Y HA 0.268 4.819 4.550 0.001 0.000 0.336 97 Y C 1.508 177.172 175.900 -0.392 0.000 1.049 97 Y CA -0.060 57.763 58.100 -0.461 0.000 1.294 97 Y CB -0.339 37.728 38.460 -0.654 0.000 1.179 97 Y HN 0.310 nan 8.280 nan 0.000 0.520 98 T N 0.349 114.736 114.554 -0.279 0.000 2.942 98 T HA 0.838 5.188 4.350 0.001 0.000 0.289 98 T C -0.823 173.677 174.700 -0.333 0.000 1.044 98 T CA -0.832 61.184 62.100 -0.141 0.000 1.023 98 T CB 1.617 70.429 68.868 -0.094 0.000 1.123 98 T HN 0.164 nan 8.240 nan 0.000 0.512 99 F N -0.691 119.123 119.950 -0.226 0.000 2.611 99 F HA 0.726 5.255 4.527 0.002 0.000 0.324 99 F C 0.988 176.715 175.800 -0.121 0.000 1.061 99 F CA -0.997 56.872 58.000 -0.217 0.000 0.954 99 F CB 1.414 40.261 39.000 -0.256 0.000 1.301 99 F HN 0.990 nan 8.300 nan 0.000 0.482 100 G N -0.307 108.586 108.800 0.154 0.000 2.599 100 G HA2 0.403 4.364 3.960 0.001 0.000 0.264 100 G HA3 0.403 4.364 3.960 0.001 0.000 0.264 100 G C 0.919 175.957 174.900 0.230 0.000 1.200 100 G CA -0.209 44.963 45.100 0.120 0.000 0.896 100 G HN 0.942 nan 8.290 nan 0.000 0.536 101 G N -1.015 107.865 108.800 0.132 0.000 2.509 101 G HA2 0.413 4.374 3.960 0.001 0.000 0.218 101 G HA3 0.413 4.374 3.960 0.001 0.000 0.218 101 G C 1.054 176.022 174.900 0.113 0.000 1.124 101 G CA 0.975 46.147 45.100 0.120 0.000 0.776 101 G HN 2.038 nan 8.290 nan 0.000 0.547 102 G N -0.969 107.851 108.800 0.033 0.000 3.295 102 G HA2 0.021 3.982 3.960 0.001 0.000 0.686 102 G HA3 0.021 3.982 3.960 0.001 0.000 0.686 102 G C -0.264 174.419 174.900 -0.362 0.000 0.958 102 G CA -0.295 44.521 45.100 -0.473 0.000 0.787 102 G HN 0.533 nan 8.290 nan 0.000 0.523 103 T N 3.154 117.622 114.554 -0.143 0.000 2.817 103 T HA 0.465 4.816 4.350 0.001 0.000 0.293 103 T C 0.656 175.320 174.700 -0.061 0.000 0.964 103 T CA -0.077 61.979 62.100 -0.073 0.000 1.085 103 T CB 1.489 70.407 68.868 0.083 0.000 0.921 103 T HN 0.659 nan 8.240 nan 0.000 0.502 104 K N 3.746 124.099 120.400 -0.079 0.000 2.263 104 K HA 0.405 4.726 4.320 0.001 0.000 0.272 104 K C -0.894 175.788 176.600 0.135 0.000 1.033 104 K CA -0.714 55.591 56.287 0.030 0.000 0.884 104 K CB 0.555 33.129 32.500 0.123 0.000 1.107 104 K HN 0.327 nan 8.250 nan 0.000 0.460 105 L N 3.811 125.129 121.223 0.160 0.000 2.399 105 L HA 0.384 4.725 4.340 0.001 0.000 0.265 105 L C -0.581 176.373 176.870 0.140 0.000 1.089 105 L CA 0.284 55.226 54.840 0.169 0.000 0.802 105 L CB 1.280 43.477 42.059 0.232 0.000 1.180 105 L HN 0.818 nan 8.230 nan 0.000 0.454 106 E N 2.317 122.596 120.200 0.131 0.000 2.413 106 E HA 0.494 4.845 4.350 0.001 0.000 0.277 106 E C -1.477 175.182 176.600 0.099 0.000 0.958 106 E CA -0.836 55.633 56.400 0.116 0.000 0.779 106 E CB 1.837 31.630 29.700 0.155 0.000 1.278 106 E HN 0.425 nan 8.360 nan 0.000 0.456 107 I N 1.428 122.043 120.570 0.075 0.000 2.354 107 I HA 0.304 4.475 4.170 0.001 0.000 0.292 107 I C -0.630 175.523 176.117 0.060 0.000 0.989 107 I CA -0.495 60.834 61.300 0.048 0.000 1.188 107 I CB 0.966 38.970 38.000 0.006 0.000 1.342 107 I HN 0.458 nan 8.210 nan 0.000 0.457 108 K N 7.326 127.762 120.400 0.060 0.000 2.412 108 K HA 0.295 4.615 4.320 0.001 0.000 0.281 108 K C -0.276 176.269 176.600 -0.092 0.000 1.027 108 K CA -0.006 56.324 56.287 0.071 0.000 0.989 108 K CB 0.697 33.247 32.500 0.083 0.000 0.935 108 K HN 0.611 nan 8.250 nan 0.000 0.475 109 R N 0.465 120.773 120.500 -0.319 0.000 2.869 109 R HA 0.476 4.817 4.340 0.001 0.000 0.263 109 R C -1.264 174.699 176.300 -0.562 0.000 1.066 109 R CA -0.881 54.837 56.100 -0.636 0.000 0.960 109 R CB 1.817 31.461 30.300 -1.093 0.000 1.221 109 R HN 0.666 nan 8.270 nan 0.000 0.474 110 A N 1.360 123.971 122.820 -0.349 0.000 2.366 110 A HA 0.225 4.545 4.320 0.001 0.000 0.272 110 A C -0.829 176.784 177.584 0.048 0.000 1.135 110 A CA -0.314 51.675 52.037 -0.081 0.000 0.804 110 A CB 0.110 19.085 19.000 -0.042 0.000 1.064 110 A HN 0.657 nan 8.150 nan 0.000 0.499 111 D N 0.821 121.404 120.400 0.304 0.000 2.601 111 D HA 0.339 4.980 4.640 0.001 0.000 0.229 111 D C 0.213 176.717 176.300 0.341 0.000 1.140 111 D CA 2.148 56.415 54.000 0.445 0.000 0.862 111 D CB 0.377 41.327 40.800 0.250 0.000 1.192 111 D HN 0.833 nan 8.370 nan 0.000 0.480 112 A N 1.263 124.349 122.820 0.444 0.000 2.491 112 A HA 0.656 4.977 4.320 0.001 0.000 0.293 112 A C -0.561 177.207 177.584 0.306 0.000 1.047 112 A CA -0.622 51.597 52.037 0.303 0.000 0.735 112 A CB 1.214 20.334 19.000 0.199 0.000 1.281 112 A HN 0.618 nan 8.150 nan 0.000 0.398 113 A N 4.612 127.568 122.820 0.226 0.000 2.488 113 A HA 0.603 4.924 4.320 0.001 0.000 0.249 113 A C -1.619 176.002 177.584 0.062 0.000 1.083 113 A CA -0.681 51.431 52.037 0.124 0.000 0.768 113 A CB -0.501 18.572 19.000 0.122 0.000 1.017 113 A HN 0.645 nan 8.150 nan 0.000 0.496 114 P HA 0.196 nan 4.420 nan 0.000 0.274 114 P C -0.409 176.917 177.300 0.044 0.000 1.256 114 P CA -0.073 63.063 63.100 0.061 0.000 0.795 114 P CB 0.651 32.335 31.700 -0.028 0.000 1.038 115 T N 0.933 115.532 114.554 0.074 0.000 3.149 115 T HA 0.252 4.603 4.350 0.001 0.000 0.373 115 T C 0.311 175.050 174.700 0.065 0.000 1.364 115 T CA -0.347 61.789 62.100 0.061 0.000 1.110 115 T CB -0.349 68.564 68.868 0.075 0.000 1.127 115 T HN 0.083 nan 8.240 nan 0.000 0.576 116 V N 2.594 122.521 119.914 0.020 0.000 2.999 116 V HA 0.403 4.523 4.120 0.001 0.000 0.307 116 V C 0.681 176.793 176.094 0.030 0.000 1.084 116 V CA 0.175 62.478 62.300 0.005 0.000 1.155 116 V CB 1.510 33.300 31.823 -0.055 0.000 0.975 116 V HN 0.771 nan 8.190 nan 0.000 0.490 117 S N 2.905 118.638 115.700 0.055 0.000 2.548 117 S HA 0.580 5.051 4.470 0.001 0.000 0.278 117 S C -1.153 173.473 174.600 0.044 0.000 1.150 117 S CA -0.587 57.640 58.200 0.045 0.000 0.907 117 S CB 1.154 64.496 63.200 0.237 0.000 1.108 117 S HN 0.755 nan 8.310 nan 0.000 0.459 118 I N 4.698 125.196 120.570 -0.121 0.000 2.583 118 I HA 0.505 4.676 4.170 0.001 0.000 0.276 118 I C -1.789 174.199 176.117 -0.216 0.000 1.089 118 I CA -0.683 60.590 61.300 -0.044 0.000 1.103 118 I CB 0.042 38.022 38.000 -0.033 0.000 1.209 118 I HN 0.474 nan 8.210 nan 0.000 0.484 119 F N 8.461 128.250 119.950 -0.268 0.000 2.412 119 F HA 0.555 5.083 4.527 0.001 0.000 0.348 119 F C -1.899 173.652 175.800 -0.415 0.000 1.102 119 F CA -2.475 55.328 58.000 -0.328 0.000 1.196 119 F CB -0.024 38.786 39.000 -0.316 0.000 1.144 119 F HN 0.285 nan 8.300 nan 0.000 0.541 120 P HA 0.297 nan 4.420 nan 0.000 0.282 120 P C -2.624 174.556 177.300 -0.201 0.000 1.287 120 P CA -1.608 61.122 63.100 -0.617 0.000 0.792 120 P CB 0.179 31.260 31.700 -1.032 0.000 1.163 121 P HA -0.049 nan 4.420 nan 0.000 0.271 121 P C -0.112 177.175 177.300 -0.021 0.000 1.212 121 P CA 0.665 63.723 63.100 -0.070 0.000 0.788 121 P CB -0.014 31.659 31.700 -0.045 0.000 0.865 122 S N -0.671 115.020 115.700 -0.014 0.000 2.451 122 S HA 0.305 4.775 4.470 0.001 0.000 0.301 122 S C 1.101 175.711 174.600 0.015 0.000 1.116 122 S CA -0.552 57.647 58.200 -0.003 0.000 1.093 122 S CB 1.273 64.463 63.200 -0.018 0.000 1.017 122 S HN 0.312 nan 8.310 nan 0.000 0.482 123 S N 2.434 118.146 115.700 0.020 0.000 2.427 123 S HA -0.322 4.149 4.470 0.001 0.000 0.261 123 S C 1.706 176.318 174.600 0.021 0.000 1.091 123 S CA 2.323 60.537 58.200 0.024 0.000 1.251 123 S CB -0.842 62.369 63.200 0.017 0.000 1.160 123 S HN 0.916 nan 8.310 nan 0.000 0.436 124 E N 0.688 120.896 120.200 0.013 0.000 2.037 124 E HA -0.277 4.074 4.350 0.001 0.000 0.214 124 E C 2.345 178.952 176.600 0.012 0.000 1.041 124 E CA 1.974 58.380 56.400 0.010 0.000 0.872 124 E CB -0.341 29.362 29.700 0.004 0.000 0.785 124 E HN 0.543 nan 8.360 nan 0.000 0.476 125 Q N -0.044 119.760 119.800 0.008 0.000 2.062 125 Q HA -0.261 4.080 4.340 0.001 0.000 0.209 125 Q C 2.344 178.355 176.000 0.019 0.000 0.996 125 Q CA 2.020 57.827 55.803 0.006 0.000 0.859 125 Q CB -0.289 28.445 28.738 -0.007 0.000 0.920 125 Q HN 0.287 nan 8.270 nan 0.000 0.415 126 L N -0.419 120.825 121.223 0.036 0.000 1.978 126 L HA -0.214 4.127 4.340 0.001 0.000 0.218 126 L C 2.368 179.266 176.870 0.048 0.000 1.075 126 L CA 1.781 56.658 54.840 0.062 0.000 0.767 126 L CB -0.637 41.478 42.059 0.094 0.000 0.890 126 L HN 0.179 nan 8.230 nan 0.000 0.434 127 T N -1.353 113.223 114.554 0.037 0.000 3.434 127 T HA 0.069 4.420 4.350 0.001 0.000 0.249 127 T C 1.267 175.979 174.700 0.020 0.000 1.050 127 T CA 0.488 62.605 62.100 0.028 0.000 0.952 127 T CB -0.143 68.739 68.868 0.023 0.000 1.046 127 T HN 0.283 nan 8.240 nan 0.000 0.590 128 S N -1.079 114.633 115.700 0.020 0.000 2.731 128 S HA 0.559 5.030 4.470 0.001 0.000 0.244 128 S C 1.252 175.861 174.600 0.016 0.000 1.084 128 S CA 0.077 58.285 58.200 0.014 0.000 0.877 128 S CB 0.925 64.131 63.200 0.010 0.000 0.798 128 S HN 0.630 nan 8.310 nan 0.000 0.496 129 G N 0.765 109.577 108.800 0.020 0.000 2.528 129 G HA2 0.397 4.358 3.960 0.001 0.000 0.078 129 G HA3 0.397 4.358 3.960 0.001 0.000 0.078 129 G C 0.080 174.997 174.900 0.028 0.000 1.008 129 G CA -0.099 45.014 45.100 0.022 0.000 1.309 129 G HN 0.557 nan 8.290 nan 0.000 0.564 130 G N -0.029 108.781 108.800 0.016 0.000 2.712 130 G HA2 0.625 4.586 3.960 0.001 0.000 0.258 130 G HA3 0.625 4.586 3.960 0.001 0.000 0.258 130 G C -0.011 174.889 174.900 0.000 0.000 1.241 130 G CA 1.091 46.197 45.100 0.011 0.000 0.923 130 G HN 1.868 nan 8.290 nan 0.000 0.548 131 A N -0.510 122.291 122.820 -0.031 0.000 2.513 131 A HA 0.673 4.993 4.320 0.001 0.000 0.296 131 A C -0.319 177.152 177.584 -0.189 0.000 1.052 131 A CA 0.009 51.993 52.037 -0.088 0.000 0.714 131 A CB 1.277 20.246 19.000 -0.051 0.000 1.279 131 A HN 1.853 nan 8.150 nan 0.000 0.397 132 S N 0.912 116.500 115.700 -0.186 0.000 2.605 132 S HA 0.581 5.052 4.470 0.001 0.000 0.308 132 S C -0.185 174.297 174.600 -0.196 0.000 1.113 132 S CA -0.270 57.804 58.200 -0.210 0.000 1.049 132 S CB 0.881 63.985 63.200 -0.160 0.000 1.001 132 S HN 1.966 nan 8.310 nan 0.000 0.480 133 V N 1.624 121.407 119.914 -0.219 0.000 2.364 133 V HA 0.423 4.544 4.120 0.001 0.000 0.252 133 V C -0.024 176.081 176.094 0.019 0.000 1.075 133 V CA -0.594 61.678 62.300 -0.045 0.000 1.033 133 V CB -0.450 31.492 31.823 0.199 0.000 1.116 133 V HN 0.669 nan 8.190 nan 0.000 0.488 134 V N 5.682 125.643 119.914 0.077 0.000 2.408 134 V HA 0.189 4.310 4.120 0.001 0.000 0.267 134 V C 0.572 176.820 176.094 0.256 0.000 1.047 134 V CA -0.094 62.283 62.300 0.128 0.000 0.937 134 V CB 0.943 32.712 31.823 -0.090 0.000 0.999 134 V HN 1.083 nan 8.190 nan 0.000 0.472 135 c N 8.032 126.924 118.600 0.486 0.000 2.271 135 c HA 0.624 5.195 4.570 0.001 0.000 0.323 135 c C -0.114 174.210 174.090 0.391 0.000 1.245 135 c CA -0.807 55.724 56.329 0.337 0.000 1.548 135 c CB -0.943 41.663 42.510 0.160 0.000 2.214 135 c HN 0.644 nan 8.230 nan 0.000 0.477 136 F N 4.455 124.495 119.950 0.149 0.000 2.378 136 F HA 0.657 5.185 4.527 0.001 0.000 0.319 136 F C 0.368 176.194 175.800 0.044 0.000 1.155 136 F CA -1.149 56.900 58.000 0.083 0.000 1.157 136 F CB 0.921 39.981 39.000 0.100 0.000 1.252 136 F HN 0.407 nan 8.300 nan 0.000 0.550 137 L N 2.512 123.854 121.223 0.199 0.000 2.595 137 L HA 0.266 4.606 4.340 0.001 0.000 0.259 137 L C -1.277 175.705 176.870 0.187 0.000 1.033 137 L CA -0.297 54.596 54.840 0.087 0.000 0.901 137 L CB 1.002 43.003 42.059 -0.097 0.000 1.151 137 L HN 0.549 nan 8.230 nan 0.000 0.453 138 N N 1.516 120.333 118.700 0.195 0.000 2.456 138 N HA 0.507 5.248 4.740 0.001 0.000 0.296 138 N C -0.159 175.481 175.510 0.216 0.000 1.102 138 N CA -0.926 52.247 53.050 0.205 0.000 0.924 138 N CB 0.900 39.463 38.487 0.127 0.000 1.186 138 N HN 0.442 nan 8.380 nan 0.000 0.492 139 N N -1.070 117.707 118.700 0.129 0.000 2.818 139 N HA -0.178 4.563 4.740 0.001 0.000 0.250 139 N C -1.048 174.510 175.510 0.080 0.000 1.108 139 N CA 0.100 53.177 53.050 0.045 0.000 0.745 139 N CB -1.263 37.258 38.487 0.057 0.000 1.104 139 N HN 0.471 nan 8.380 nan 0.000 0.557 140 F N 0.078 120.062 119.950 0.057 0.000 2.368 140 F HA 0.735 5.262 4.527 0.001 0.000 0.315 140 F C 0.052 176.005 175.800 0.255 0.000 1.145 140 F CA -0.986 57.029 58.000 0.025 0.000 1.095 140 F CB 0.381 39.251 39.000 -0.217 0.000 1.286 140 F HN 0.050 nan 8.300 nan 0.000 0.530 141 Y N 0.566 121.051 120.300 0.309 0.000 2.474 141 Y HA 0.505 5.057 4.550 0.002 0.000 0.326 141 Y C -3.194 173.012 175.900 0.511 0.000 1.160 141 Y CA -2.490 55.807 58.100 0.328 0.000 1.056 141 Y CB 1.791 40.352 38.460 0.168 0.000 1.330 141 Y HN 0.419 nan 8.280 nan 0.000 0.447 142 P HA 0.158 nan 4.420 nan 0.000 0.297 142 P C -0.207 177.113 177.300 0.034 0.000 1.303 142 P CA -0.189 62.546 63.100 -0.608 0.000 0.753 142 P CB 0.663 32.022 31.700 -0.568 0.000 1.281 143 K N -0.330 119.988 120.400 -0.137 0.000 2.404 143 K HA 0.027 4.348 4.320 0.001 0.000 0.194 143 K C -0.526 176.105 176.600 0.051 0.000 1.023 143 K CA 0.925 57.154 56.287 -0.096 0.000 1.094 143 K CB -0.818 31.157 32.500 -0.875 0.000 0.841 143 K HN 0.159 nan 8.250 nan 0.000 0.523 144 D N 2.019 122.420 120.400 0.002 0.000 2.662 144 D HA 0.135 4.776 4.640 0.001 0.000 0.228 144 D C -0.453 175.906 176.300 0.098 0.000 1.093 144 D CA 0.173 54.173 54.000 0.001 0.000 1.075 144 D CB -0.329 40.435 40.800 -0.060 0.000 1.122 144 D HN 0.177 nan 8.370 nan 0.000 0.475 145 I N 1.365 122.054 120.570 0.199 0.000 2.957 145 I HA 0.334 4.505 4.170 0.001 0.000 0.310 145 I C 0.240 176.438 176.117 0.134 0.000 1.063 145 I CA -0.916 60.472 61.300 0.146 0.000 1.033 145 I CB 1.831 39.846 38.000 0.025 0.000 1.230 145 I HN 0.019 nan 8.210 nan 0.000 0.447 146 N N 2.555 121.271 118.700 0.027 0.000 2.396 146 N HA 0.748 5.488 4.740 0.001 0.000 0.275 146 N C -1.898 173.576 175.510 -0.060 0.000 1.218 146 N CA -0.448 52.611 53.050 0.015 0.000 0.812 146 N CB 2.387 40.892 38.487 0.031 0.000 1.592 146 N HN 0.357 nan 8.380 nan 0.000 0.480 147 V N 0.248 120.125 119.914 -0.062 0.000 3.048 147 V HA 0.518 4.639 4.120 0.001 0.000 0.303 147 V C -1.141 174.938 176.094 -0.024 0.000 1.214 147 V CA -0.678 61.570 62.300 -0.087 0.000 0.984 147 V CB 2.353 34.079 31.823 -0.161 0.000 1.054 147 V HN 0.776 nan 8.190 nan 0.000 0.430 148 K N 1.697 122.073 120.400 -0.039 0.000 2.469 148 K HA 0.598 4.919 4.320 0.001 0.000 0.254 148 K C -1.953 174.654 176.600 0.012 0.000 0.939 148 K CA -0.278 56.030 56.287 0.035 0.000 0.812 148 K CB 2.058 34.568 32.500 0.016 0.000 1.301 148 K HN 0.582 nan 8.250 nan 0.000 0.433 149 W N 3.023 124.291 121.300 -0.054 0.000 2.296 149 W HA 0.357 5.018 4.660 0.002 0.000 0.316 149 W C -0.520 175.944 176.519 -0.092 0.000 1.022 149 W CA -0.513 56.795 57.345 -0.062 0.000 1.324 149 W CB 1.131 30.553 29.460 -0.063 0.000 1.227 149 W HN 0.350 nan 8.180 nan 0.000 0.409 150 K N 3.643 124.104 120.400 0.101 0.000 2.235 150 K HA 0.717 5.038 4.320 0.001 0.000 0.266 150 K C -0.600 175.984 176.600 -0.026 0.000 0.980 150 K CA -0.672 55.627 56.287 0.021 0.000 0.849 150 K CB 1.542 34.038 32.500 -0.007 0.000 1.098 150 K HN 0.469 nan 8.250 nan 0.000 0.445 151 I N -0.591 119.903 120.570 -0.128 0.000 2.355 151 I HA 0.374 4.545 4.170 0.001 0.000 0.288 151 I C -1.181 174.870 176.117 -0.110 0.000 0.999 151 I CA -0.926 60.217 61.300 -0.261 0.000 1.163 151 I CB 0.963 38.524 38.000 -0.731 0.000 1.316 151 I HN 0.589 nan 8.210 nan 0.000 0.454 152 D N 5.289 125.673 120.400 -0.026 0.000 3.278 152 D HA -0.146 4.495 4.640 0.001 0.000 0.233 152 D C 1.149 177.456 176.300 0.012 0.000 1.149 152 D CA 1.641 55.657 54.000 0.026 0.000 0.957 152 D CB -1.046 39.809 40.800 0.092 0.000 0.913 152 D HN 1.244 nan 8.370 nan 0.000 0.409 153 G N 1.241 110.041 108.800 0.000 0.000 5.186 153 G HA2 -0.390 3.571 3.960 0.001 0.000 0.291 153 G HA3 -0.390 3.571 3.960 0.001 0.000 0.291 153 G C 0.506 175.403 174.900 -0.004 0.000 1.394 153 G CA 1.445 46.545 45.100 -0.000 0.000 1.121 153 G HN 1.694 nan 8.290 nan 0.000 0.802 154 S N 2.802 118.502 115.700 0.000 0.000 2.506 154 S HA 0.412 4.883 4.470 0.001 0.000 0.291 154 S C 0.497 175.087 174.600 -0.017 0.000 1.230 154 S CA 0.663 58.861 58.200 -0.003 0.000 1.107 154 S CB 0.553 63.757 63.200 0.006 0.000 0.942 154 S HN 1.142 nan 8.310 nan 0.000 0.502 155 E N 2.159 122.354 120.200 -0.008 0.000 2.465 155 E HA 0.024 4.375 4.350 0.001 0.000 0.260 155 E C 0.036 176.628 176.600 -0.013 0.000 0.980 155 E CA -0.423 55.977 56.400 0.000 0.000 0.927 155 E CB 0.259 29.966 29.700 0.012 0.000 0.934 155 E HN 0.718 nan 8.360 nan 0.000 0.459 156 R N 2.654 123.137 120.500 -0.027 0.000 2.415 156 R HA 0.081 4.422 4.340 0.001 0.000 0.292 156 R C -1.130 175.137 176.300 -0.054 0.000 1.295 156 R CA -0.645 55.419 56.100 -0.061 0.000 1.137 156 R CB 0.540 30.762 30.300 -0.131 0.000 1.135 156 R HN 0.525 nan 8.270 nan 0.000 0.560 157 Q N 2.039 121.823 119.800 -0.025 0.000 3.150 157 Q HA 0.305 4.646 4.340 0.001 0.000 0.297 157 Q C -1.195 174.780 176.000 -0.041 0.000 1.382 157 Q CA -0.195 55.596 55.803 -0.019 0.000 1.059 157 Q CB -0.251 28.495 28.738 0.013 0.000 1.559 157 Q HN 0.632 nan 8.270 nan 0.000 0.548 158 N N 0.339 118.994 118.700 -0.075 0.000 2.752 158 N HA 0.550 5.291 4.740 0.001 0.000 0.260 158 N C 0.017 175.475 175.510 -0.087 0.000 1.562 158 N CA -0.262 52.750 53.050 -0.064 0.000 0.788 158 N CB 1.545 40.002 38.487 -0.049 0.000 1.192 158 N HN 0.495 nan 8.380 nan 0.000 0.503 159 G N -0.717 108.026 108.800 -0.096 0.000 3.751 159 G HA2 -0.159 3.802 3.960 0.001 0.000 0.216 159 G HA3 -0.159 3.802 3.960 0.001 0.000 0.216 159 G C -0.113 174.716 174.900 -0.120 0.000 0.911 159 G CA -0.515 44.520 45.100 -0.109 0.000 0.869 159 G HN 0.200 nan 8.290 nan 0.000 0.462 160 V N 2.595 122.423 119.914 -0.143 0.000 2.832 160 V HA 0.012 4.133 4.120 0.001 0.000 0.284 160 V C 0.482 176.554 176.094 -0.037 0.000 0.997 160 V CA 1.049 63.284 62.300 -0.108 0.000 1.196 160 V CB -0.238 31.563 31.823 -0.036 0.000 0.832 160 V HN 0.324 nan 8.190 nan 0.000 0.453 161 L N 6.199 127.404 121.223 -0.029 0.000 2.335 161 L HA 0.409 4.750 4.340 0.001 0.000 0.268 161 L C 0.450 177.337 176.870 0.028 0.000 1.037 161 L CA -0.164 54.681 54.840 0.009 0.000 0.895 161 L CB 0.450 42.512 42.059 0.004 0.000 1.266 161 L HN 0.590 nan 8.230 nan 0.000 0.439 162 N N 1.973 120.693 118.700 0.033 0.000 2.442 162 N HA 0.116 4.857 4.740 0.001 0.000 0.265 162 N C -0.395 175.137 175.510 0.037 0.000 1.138 162 N CA 0.091 53.129 53.050 -0.021 0.000 0.956 162 N CB 1.852 40.293 38.487 -0.076 0.000 1.067 162 N HN 0.377 nan 8.380 nan 0.000 0.474 163 S N 2.818 118.512 115.700 -0.009 0.000 2.521 163 S HA 0.507 4.978 4.470 0.001 0.000 0.295 163 S C -0.937 173.720 174.600 0.096 0.000 1.098 163 S CA -0.765 57.499 58.200 0.107 0.000 0.999 163 S CB 1.307 64.544 63.200 0.062 0.000 1.034 163 S HN 0.485 nan 8.310 nan 0.000 0.483 164 W N 1.337 122.664 121.300 0.045 0.000 2.941 164 W HA 0.587 5.247 4.660 -0.000 0.000 0.352 164 W C -0.007 176.553 176.519 0.067 0.000 1.368 164 W CA -0.628 56.763 57.345 0.075 0.000 1.232 164 W CB 1.671 31.171 29.460 0.065 0.000 1.586 164 W HN 0.558 nan 8.180 nan 0.000 0.649 165 T N 0.965 115.806 114.554 0.478 0.000 2.909 165 T HA 0.210 4.561 4.350 0.001 0.000 0.299 165 T C -1.263 173.651 174.700 0.356 0.000 1.073 165 T CA -0.441 61.827 62.100 0.279 0.000 0.999 165 T CB 1.532 70.491 68.868 0.152 0.000 1.098 165 T HN 0.124 nan 8.240 nan 0.000 0.477 166 D N 1.775 122.293 120.400 0.196 0.000 2.329 166 D HA 0.282 4.923 4.640 0.001 0.000 0.246 166 D C 0.296 176.546 176.300 -0.082 0.000 1.111 166 D CA -0.037 54.065 54.000 0.169 0.000 0.941 166 D CB 0.678 41.528 40.800 0.084 0.000 1.169 166 D HN 0.417 nan 8.370 nan 0.000 0.441 167 Q N 1.233 120.817 119.800 -0.360 0.000 2.437 167 Q HA -0.121 4.220 4.340 0.001 0.000 0.363 167 Q C 0.057 175.893 176.000 -0.273 0.000 1.206 167 Q CA 0.834 56.315 55.803 -0.538 0.000 1.070 167 Q CB 0.437 28.939 28.738 -0.395 0.000 1.208 167 Q HN 0.524 nan 8.270 nan 0.000 0.423 168 D N -0.248 119.997 120.400 -0.259 0.000 2.380 168 D HA 0.058 4.699 4.640 0.001 0.000 0.254 168 D C 0.063 176.295 176.300 -0.115 0.000 1.288 168 D CA 0.171 54.083 54.000 -0.146 0.000 1.008 168 D CB 0.896 41.619 40.800 -0.128 0.000 1.099 168 D HN 0.485 nan 8.370 nan 0.000 0.537 169 S N -0.524 115.131 115.700 -0.074 0.000 2.670 169 S HA 0.010 4.481 4.470 0.001 0.000 0.241 169 S C 1.377 175.953 174.600 -0.041 0.000 1.077 169 S CA -0.228 57.942 58.200 -0.050 0.000 0.899 169 S CB 0.637 63.820 63.200 -0.029 0.000 0.835 169 S HN 0.379 nan 8.310 nan 0.000 0.481 170 K N 2.651 123.026 120.400 -0.041 0.000 1.991 170 K HA -0.050 4.271 4.320 0.001 0.000 0.208 170 K C 1.661 178.234 176.600 -0.046 0.000 1.038 170 K CA 2.148 58.414 56.287 -0.033 0.000 0.943 170 K CB -0.397 32.087 32.500 -0.026 0.000 0.736 170 K HN 0.337 nan 8.250 nan 0.000 0.440 171 D N -1.581 118.785 120.400 -0.057 0.000 2.216 171 D HA 0.027 4.668 4.640 0.001 0.000 0.208 171 D C -0.269 175.972 176.300 -0.099 0.000 0.960 171 D CA 0.660 54.619 54.000 -0.068 0.000 0.861 171 D CB 0.281 41.047 40.800 -0.056 0.000 0.985 171 D HN 0.106 nan 8.370 nan 0.000 0.493 172 S N -0.507 115.121 115.700 -0.121 0.000 3.968 172 S HA -0.104 4.366 4.470 0.001 0.000 0.373 172 S C -0.492 173.992 174.600 -0.194 0.000 0.974 172 S CA 0.664 58.765 58.200 -0.165 0.000 1.124 172 S CB -2.071 61.043 63.200 -0.144 0.000 0.862 172 S HN 0.831 nan 8.310 nan 0.000 0.492 173 T N -0.887 113.536 114.554 -0.217 0.000 2.903 173 T HA 0.750 5.101 4.350 0.001 0.000 0.299 173 T C -0.290 174.189 174.700 -0.367 0.000 1.093 173 T CA -0.828 61.150 62.100 -0.203 0.000 1.002 173 T CB 1.082 69.894 68.868 -0.092 0.000 1.127 173 T HN 0.121 nan 8.240 nan 0.000 0.488 174 Y N 0.842 120.925 120.300 -0.362 0.000 2.260 174 Y HA 0.588 5.139 4.550 0.002 0.000 0.339 174 Y C 1.066 176.536 175.900 -0.717 0.000 1.317 174 Y CA -0.081 57.715 58.100 -0.507 0.000 1.514 174 Y CB 0.942 39.055 38.460 -0.577 0.000 1.382 174 Y HN 0.856 nan 8.280 nan 0.000 0.581 175 S N 1.254 116.866 115.700 -0.146 0.000 2.542 175 S HA 0.594 5.065 4.470 0.001 0.000 0.276 175 S C -1.199 173.547 174.600 0.243 0.000 1.148 175 S CA -1.034 57.245 58.200 0.132 0.000 0.886 175 S CB 1.610 64.825 63.200 0.024 0.000 1.109 175 S HN 0.628 nan 8.310 nan 0.000 0.458 176 M N 1.113 120.845 119.600 0.220 0.000 2.622 176 M HA 0.846 5.327 4.480 0.001 0.000 0.276 176 M C -1.238 174.979 176.300 -0.139 0.000 1.265 176 M CA -0.447 54.794 55.300 -0.099 0.000 0.850 176 M CB 2.189 34.483 32.600 -0.508 0.000 1.720 176 M HN 0.698 nan 8.290 nan 0.000 0.465 177 S N 1.100 116.705 115.700 -0.158 0.000 2.634 177 S HA 0.962 5.433 4.470 0.001 0.000 0.296 177 S C -0.868 173.738 174.600 0.011 0.000 1.104 177 S CA 0.035 58.229 58.200 -0.010 0.000 0.920 177 S CB 1.934 65.105 63.200 -0.048 0.000 1.111 177 S HN 1.478 nan 8.310 nan 0.000 0.493 178 S N 0.295 116.091 115.700 0.159 0.000 2.542 178 S HA 0.648 5.119 4.470 0.001 0.000 0.276 178 S C -1.360 173.366 174.600 0.210 0.000 1.148 178 S CA -0.670 57.621 58.200 0.151 0.000 0.886 178 S CB 1.293 64.601 63.200 0.180 0.000 1.109 178 S HN 0.890 nan 8.310 nan 0.000 0.458 179 T N 3.568 118.153 114.554 0.052 0.000 2.841 179 T HA 0.586 4.936 4.350 0.001 0.000 0.285 179 T C -0.890 173.642 174.700 -0.280 0.000 0.991 179 T CA -0.507 61.546 62.100 -0.078 0.000 0.966 179 T CB 1.217 70.057 68.868 -0.046 0.000 0.962 179 T HN 0.758 nan 8.240 nan 0.000 0.438 180 L N 2.945 123.816 121.223 -0.586 0.000 2.325 180 L HA 0.792 5.133 4.340 0.001 0.000 0.279 180 L C -0.040 176.592 176.870 -0.396 0.000 1.054 180 L CA 0.208 54.665 54.840 -0.639 0.000 0.804 180 L CB 1.698 43.098 42.059 -1.099 0.000 1.200 180 L HN 0.702 nan 8.230 nan 0.000 0.436 181 T N 6.081 120.475 114.554 -0.267 0.000 3.011 181 T HA 0.655 5.005 4.350 0.001 0.000 0.303 181 T C -1.206 173.414 174.700 -0.133 0.000 0.997 181 T CA -0.513 61.479 62.100 -0.179 0.000 1.007 181 T CB 0.246 69.040 68.868 -0.125 0.000 1.017 181 T HN 0.543 nan 8.240 nan 0.000 0.443 182 L N 3.212 124.367 121.223 -0.113 0.000 2.350 182 L HA 0.613 4.954 4.340 0.001 0.000 0.260 182 L C 0.263 177.127 176.870 -0.010 0.000 1.015 182 L CA -1.405 53.402 54.840 -0.055 0.000 0.821 182 L CB 2.260 44.300 42.059 -0.032 0.000 1.370 182 L HN 0.513 nan 8.230 nan 0.000 0.416 183 T N -0.459 114.107 114.554 0.020 0.000 2.834 183 T HA 0.044 4.395 4.350 0.001 0.000 0.298 183 T C 0.976 175.729 174.700 0.089 0.000 0.966 183 T CA -0.415 61.709 62.100 0.041 0.000 1.141 183 T CB 1.531 70.422 68.868 0.038 0.000 0.905 183 T HN 0.640 nan 8.240 nan 0.000 0.535 184 K N 2.396 122.858 120.400 0.103 0.000 2.160 184 K HA -0.205 4.116 4.320 0.001 0.000 0.206 184 K C 1.790 178.492 176.600 0.169 0.000 1.047 184 K CA 1.852 58.242 56.287 0.171 0.000 0.930 184 K CB -0.111 32.473 32.500 0.139 0.000 0.720 184 K HN 0.784 nan 8.250 nan 0.000 0.450 185 D N -0.160 120.306 120.400 0.111 0.000 2.218 185 D HA -0.224 4.416 4.640 0.001 0.000 0.204 185 D C 1.657 178.039 176.300 0.137 0.000 0.976 185 D CA 1.085 55.142 54.000 0.095 0.000 0.853 185 D CB -0.132 40.704 40.800 0.060 0.000 0.939 185 D HN 0.351 nan 8.370 nan 0.000 0.481 186 E N -0.302 120.001 120.200 0.173 0.000 2.285 186 E HA -0.188 4.163 4.350 0.001 0.000 0.194 186 E C 1.827 178.666 176.600 0.400 0.000 0.997 186 E CA 0.361 56.907 56.400 0.243 0.000 0.845 186 E CB -0.373 29.425 29.700 0.163 0.000 0.782 186 E HN 0.281 nan 8.360 nan 0.000 0.491 187 Y N 1.624 122.029 120.300 0.176 0.000 2.130 187 Y HA -0.005 4.546 4.550 0.002 0.000 0.287 187 Y C 1.738 177.736 175.900 0.163 0.000 1.124 187 Y CA 1.874 60.092 58.100 0.196 0.000 1.118 187 Y CB -0.428 38.095 38.460 0.105 0.000 0.994 187 Y HN 0.080 nan 8.280 nan 0.000 0.497 188 E N 0.148 120.298 120.200 -0.083 0.000 2.118 188 E HA -0.280 4.071 4.350 0.001 0.000 0.195 188 E C 2.185 178.752 176.600 -0.055 0.000 0.992 188 E CA 1.040 57.312 56.400 -0.213 0.000 0.804 188 E CB -0.391 29.230 29.700 -0.132 0.000 0.741 188 E HN 0.349 nan 8.360 nan 0.000 0.458 189 R N 0.385 120.922 120.500 0.061 0.000 2.438 189 R HA -0.145 4.196 4.340 0.001 0.000 0.227 189 R C -0.150 175.981 176.300 -0.282 0.000 1.153 189 R CA 0.941 57.015 56.100 -0.042 0.000 1.059 189 R CB -0.056 30.259 30.300 0.024 0.000 0.831 189 R HN 0.226 nan 8.270 nan 0.000 0.487 190 H N -4.382 114.774 119.070 0.143 0.000 2.928 190 H HA 0.239 4.796 4.556 0.001 0.000 0.285 190 H C -0.088 175.363 175.328 0.206 0.000 1.438 190 H CA -0.699 55.476 56.048 0.212 0.000 1.176 190 H CB 0.684 30.632 29.762 0.311 0.000 1.864 190 H HN -0.143 nan 8.280 nan 0.000 0.567 191 N N -0.860 118.073 118.700 0.390 0.000 2.919 191 N HA -0.025 4.716 4.740 0.001 0.000 0.263 191 N C -0.164 175.487 175.510 0.236 0.000 0.913 191 N CA 0.636 53.778 53.050 0.152 0.000 1.085 191 N CB 0.242 38.742 38.487 0.021 0.000 1.553 191 N HN 0.329 nan 8.380 nan 0.000 0.932 192 S N 1.013 116.819 115.700 0.177 0.000 2.643 192 S HA 0.068 4.539 4.470 0.001 0.000 0.329 192 S C -1.207 173.491 174.600 0.164 0.000 1.193 192 S CA -0.188 58.076 58.200 0.107 0.000 1.293 192 S CB -1.197 62.035 63.200 0.053 0.000 1.205 192 S HN 0.239 nan 8.310 nan 0.000 0.550 193 Y N 3.662 123.848 120.300 -0.189 0.000 2.491 193 Y HA 0.368 4.920 4.550 0.002 0.000 0.334 193 Y C 0.887 176.834 175.900 0.077 0.000 0.969 193 Y CA -0.927 57.141 58.100 -0.054 0.000 1.241 193 Y CB 1.219 39.506 38.460 -0.288 0.000 1.105 193 Y HN 0.650 nan 8.280 nan 0.000 0.503 194 T N -0.434 114.187 114.554 0.113 0.000 2.863 194 T HA 0.353 4.704 4.350 0.001 0.000 0.285 194 T C -0.729 173.821 174.700 -0.251 0.000 1.009 194 T CA -0.755 61.333 62.100 -0.020 0.000 0.989 194 T CB 1.386 70.233 68.868 -0.035 0.000 1.004 194 T HN 0.636 nan 8.240 nan 0.000 0.455 195 c N 5.663 124.009 118.600 -0.423 0.000 2.376 195 c HA 0.434 5.004 4.570 0.001 0.000 0.341 195 c C 0.604 174.454 174.090 -0.399 0.000 1.106 195 c CA -0.673 55.216 56.329 -0.734 0.000 1.631 195 c CB -2.125 39.840 42.510 -0.908 0.000 1.649 195 c HN 1.007 nan 8.230 nan 0.000 0.456 196 E N 2.824 122.856 120.200 -0.280 0.000 2.344 196 E HA 0.485 4.835 4.350 0.001 0.000 0.270 196 E C -0.415 176.081 176.600 -0.174 0.000 1.021 196 E CA -0.096 56.199 56.400 -0.176 0.000 0.887 196 E CB 1.067 30.700 29.700 -0.112 0.000 0.997 196 E HN 0.667 nan 8.360 nan 0.000 0.429 197 A N 3.838 126.571 122.820 -0.144 0.000 2.311 197 A HA 0.402 4.723 4.320 0.001 0.000 0.306 197 A C -0.560 176.971 177.584 -0.089 0.000 1.189 197 A CA -0.658 51.291 52.037 -0.147 0.000 0.791 197 A CB 1.912 20.802 19.000 -0.184 0.000 1.172 197 A HN 0.607 nan 8.150 nan 0.000 0.481 198 T N 1.979 116.494 114.554 -0.066 0.000 2.792 198 T HA 0.573 4.924 4.350 0.001 0.000 0.280 198 T C -1.082 173.643 174.700 0.041 0.000 0.990 198 T CA -0.375 61.719 62.100 -0.009 0.000 0.960 198 T CB 0.396 69.256 68.868 -0.013 0.000 0.939 198 T HN 0.819 nan 8.240 nan 0.000 0.439 199 H N 4.025 123.058 119.070 -0.060 0.000 2.947 199 H HA 0.302 4.859 4.556 0.001 0.000 0.354 199 H C 0.760 176.085 175.328 -0.005 0.000 1.085 199 H CA -0.535 55.489 56.048 -0.041 0.000 1.253 199 H CB 1.735 31.463 29.762 -0.057 0.000 1.757 199 H HN 0.760 nan 8.280 nan 0.000 0.523 200 K N 1.729 121.909 120.400 -0.366 0.000 2.317 200 K HA -0.211 4.110 4.320 0.001 0.000 0.206 200 K C 0.963 177.417 176.600 -0.243 0.000 1.039 200 K CA 2.414 58.509 56.287 -0.321 0.000 0.935 200 K CB -0.094 32.203 32.500 -0.339 0.000 0.733 200 K HN 0.663 nan 8.250 nan 0.000 0.487 201 T N -2.311 112.091 114.554 -0.253 0.000 3.327 201 T HA 0.282 4.633 4.350 0.001 0.000 0.241 201 T C -0.418 174.339 174.700 0.094 0.000 0.907 201 T CA -0.388 61.731 62.100 0.033 0.000 0.931 201 T CB 0.303 69.321 68.868 0.250 0.000 1.112 201 T HN -0.007 nan 8.240 nan 0.000 0.589 202 S N 0.516 116.245 115.700 0.048 0.000 2.724 202 S HA 0.046 4.517 4.470 0.001 0.000 0.189 202 S C 0.904 175.519 174.600 0.025 0.000 0.650 202 S CA -0.281 57.947 58.200 0.046 0.000 0.769 202 S CB -0.617 62.622 63.200 0.065 0.000 1.348 202 S HN 0.747 nan 8.310 nan 0.000 0.498 203 T N -0.912 113.648 114.554 0.011 0.000 3.118 203 T HA -0.023 4.328 4.350 0.001 0.000 0.269 203 T C 0.838 175.540 174.700 0.003 0.000 1.166 203 T CA 0.910 63.011 62.100 0.003 0.000 1.073 203 T CB -0.463 68.404 68.868 -0.001 0.000 0.884 203 T HN 0.737 nan 8.240 nan 0.000 0.550 204 S N 1.262 116.966 115.700 0.007 0.000 2.512 204 S HA 0.551 5.022 4.470 0.001 0.000 0.291 204 S C -2.589 172.012 174.600 0.002 0.000 1.151 204 S CA -1.609 56.593 58.200 0.002 0.000 1.120 204 S CB 0.571 63.774 63.200 0.004 0.000 1.029 204 S HN 0.094 nan 8.310 nan 0.000 0.485 205 P HA -0.042 nan 4.420 nan 0.000 0.275 205 P C -0.717 176.570 177.300 -0.022 0.000 1.212 205 P CA 0.227 63.317 63.100 -0.016 0.000 0.793 205 P CB 0.210 31.893 31.700 -0.028 0.000 0.820 206 I N -0.116 120.430 120.570 -0.039 0.000 2.441 206 I HA 0.275 4.446 4.170 0.001 0.000 0.295 206 I C 0.100 176.172 176.117 -0.075 0.000 0.994 206 I CA -0.160 61.112 61.300 -0.048 0.000 1.144 206 I CB 1.736 39.706 38.000 -0.051 0.000 1.314 206 I HN -0.039 nan 8.210 nan 0.000 0.445 207 V N 4.160 124.033 119.914 -0.068 0.000 2.886 207 V HA 0.265 4.385 4.120 0.001 0.000 0.368 207 V C -0.008 176.041 176.094 -0.075 0.000 1.313 207 V CA -0.953 61.295 62.300 -0.087 0.000 1.491 207 V CB -0.296 31.486 31.823 -0.068 0.000 1.345 207 V HN 0.570 nan 8.190 nan 0.000 0.646 208 K N 2.746 123.098 120.400 -0.081 0.000 2.511 208 K HA 0.351 4.672 4.320 0.001 0.000 0.280 208 K C 0.450 177.025 176.600 -0.041 0.000 1.008 208 K CA 0.605 56.856 56.287 -0.059 0.000 1.050 208 K CB 0.965 33.422 32.500 -0.072 0.000 0.889 208 K HN 0.808 nan 8.250 nan 0.000 0.484 209 S N 1.659 117.377 115.700 0.029 0.000 2.579 209 S HA 0.732 5.203 4.470 0.001 0.000 0.272 209 S C -0.916 173.833 174.600 0.249 0.000 1.141 209 S CA -1.167 57.111 58.200 0.130 0.000 0.843 209 S CB 1.167 64.406 63.200 0.065 0.000 1.122 209 S HN 0.459 nan 8.310 nan 0.000 0.468 210 F N 0.600 120.594 119.950 0.073 0.000 2.539 210 F HA 0.729 5.256 4.527 0.001 0.000 0.318 210 F C 0.085 175.941 175.800 0.094 0.000 1.135 210 F CA -0.993 57.044 58.000 0.062 0.000 0.915 210 F CB 0.948 39.975 39.000 0.045 0.000 1.176 210 F HN 0.458 nan 8.300 nan 0.000 0.440 211 N N 2.711 121.403 118.700 -0.014 0.000 2.244 211 N HA 0.274 5.014 4.740 0.001 0.000 0.189 211 N C -0.531 174.908 175.510 -0.119 0.000 1.047 211 N CA 0.861 53.848 53.050 -0.106 0.000 0.870 211 N CB 0.065 38.538 38.487 -0.023 0.000 1.041 211 N HN 0.714 nan 8.380 nan 0.000 0.448 212 R N -0.227 120.286 120.500 0.021 0.000 2.725 212 R HA 0.195 4.536 4.340 0.001 0.000 0.276 212 R C -0.182 176.161 176.300 0.072 0.000 1.189 212 R CA -0.255 55.876 56.100 0.051 0.000 1.083 212 R CB 0.880 31.167 30.300 -0.021 0.000 1.262 212 R HN 0.199 nan 8.270 nan 0.000 0.415 213 N N 2.162 120.924 118.700 0.103 0.000 2.503 213 N HA -0.073 4.668 4.740 0.001 0.000 0.210 213 N C 0.542 176.077 175.510 0.042 0.000 1.077 213 N CA 0.730 53.816 53.050 0.059 0.000 0.855 213 N CB 0.625 39.144 38.487 0.053 0.000 1.323 213 N HN 0.538 nan 8.380 nan 0.000 0.452 214 E N 1.206 121.441 120.200 0.059 0.000 1.999 214 E HA 0.010 4.361 4.350 0.001 0.000 0.194 214 E C 1.231 177.840 176.600 0.015 0.000 0.995 214 E CA 0.726 57.150 56.400 0.039 0.000 0.825 214 E CB -0.759 28.978 29.700 0.061 0.000 0.777 214 E HN 0.242 nan 8.360 nan 0.000 0.459 215 C N 0.000 119.301 119.300 0.001 0.000 2.653 215 C HA 0.000 4.461 4.460 0.001 0.000 0.325 215 C CA 0.000 59.005 59.018 -0.021 0.000 1.963 215 C CB 0.000 27.710 27.740 -0.049 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568