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 1im9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFST SVSWPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRGEPREP DATA SEQUENCE WVEQEGPEYW DRETQKYKRQ AQADRVNLRK LRGYYNQSED GSHTLQRMFG DATA SEQUENCE cDLGPDGRLL RGYNQFAYDG KDYIALNEDL RSWTAADTAA QITQRKWEAA DATA SEQUENCE REAEQRRAYL EGTcVEWLRR YLENGKETLQ RAEHPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQWD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPEPL TLRWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.820 174.900 -0.134 0.000 0.946 1 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 2 S N -0.800 114.747 115.700 -0.256 0.000 2.585 2 S HA 0.810 5.282 4.470 0.003 0.000 0.277 2 S C -0.463 173.840 174.600 -0.496 0.000 1.241 2 S CA -0.270 57.811 58.200 -0.199 0.000 1.041 2 S CB 1.429 64.577 63.200 -0.086 0.000 0.987 2 S HN 0.772 nan 8.310 nan 0.000 0.512 3 H N -0.073 119.031 119.070 0.057 0.000 2.941 3 H HA 0.825 5.382 4.556 0.003 0.000 0.344 3 H C -0.569 174.822 175.328 0.106 0.000 1.235 3 H CA -0.527 55.569 56.048 0.081 0.000 1.149 3 H CB 2.020 31.827 29.762 0.075 0.000 1.885 3 H HN 0.949 nan 8.280 nan 0.000 0.558 4 S N 0.347 116.210 115.700 0.272 0.000 2.565 4 S HA 0.508 4.980 4.470 0.003 0.000 0.269 4 S C -1.236 173.524 174.600 0.268 0.000 1.153 4 S CA -1.030 57.312 58.200 0.236 0.000 0.835 4 S CB 1.733 65.050 63.200 0.195 0.000 1.122 4 S HN 0.631 nan 8.310 nan 0.000 0.462 5 M N 2.130 121.892 119.600 0.268 0.000 2.321 5 M HA 0.608 5.089 4.480 0.003 0.000 0.315 5 M C -1.425 174.989 176.300 0.189 0.000 1.052 5 M CA -0.405 55.073 55.300 0.297 0.000 0.936 5 M CB 1.373 34.196 32.600 0.371 0.000 1.639 5 M HN 0.765 nan 8.290 nan 0.000 0.433 6 R N 3.503 124.052 120.500 0.081 0.000 2.750 6 R HA 0.489 4.831 4.340 0.003 0.000 0.281 6 R C -2.021 174.018 176.300 -0.435 0.000 0.972 6 R CA -0.631 55.356 56.100 -0.187 0.000 0.912 6 R CB 2.016 32.185 30.300 -0.217 0.000 1.187 6 R HN 0.675 nan 8.270 nan 0.000 0.464 7 Y N 1.525 121.407 120.300 -0.696 0.000 2.326 7 Y HA 0.418 4.970 4.550 0.003 0.000 0.329 7 Y C -0.777 174.646 175.900 -0.796 0.000 0.973 7 Y CA -0.815 56.872 58.100 -0.689 0.000 1.162 7 Y CB 1.284 39.053 38.460 -1.151 0.000 1.147 7 Y HN 0.377 nan 8.280 nan 0.000 0.456 8 F N 2.039 122.000 119.950 0.019 0.000 2.426 8 F HA 0.636 5.164 4.527 0.003 0.000 0.348 8 F C 0.128 175.923 175.800 -0.008 0.000 1.124 8 F CA -0.892 57.101 58.000 -0.012 0.000 1.008 8 F CB 1.734 40.740 39.000 0.010 0.000 1.139 8 F HN 0.314 nan 8.300 nan 0.000 0.452 9 S N 0.825 116.581 115.700 0.094 0.000 2.536 9 S HA 0.878 5.350 4.470 0.003 0.000 0.298 9 S C -0.799 173.722 174.600 -0.130 0.000 1.083 9 S CA -0.707 57.439 58.200 -0.090 0.000 0.995 9 S CB 1.953 65.086 63.200 -0.112 0.000 1.058 9 S HN 0.465 nan 8.310 nan 0.000 0.488 10 T N 2.057 116.441 114.554 -0.283 0.000 2.985 10 T HA 0.496 4.847 4.350 0.003 0.000 0.315 10 T C -0.731 173.876 174.700 -0.154 0.000 1.001 10 T CA -0.537 61.478 62.100 -0.141 0.000 1.016 10 T CB 1.254 70.090 68.868 -0.054 0.000 0.993 10 T HN 0.588 nan 8.240 nan 0.000 0.454 11 S N 2.266 117.952 115.700 -0.022 0.000 2.489 11 S HA 0.705 5.177 4.470 0.003 0.000 0.291 11 S C -0.216 174.439 174.600 0.092 0.000 1.151 11 S CA -0.692 57.567 58.200 0.097 0.000 1.082 11 S CB 1.137 64.466 63.200 0.215 0.000 1.019 11 S HN 0.532 nan 8.310 nan 0.000 0.492 12 V N 3.248 123.221 119.914 0.099 0.000 2.569 12 V HA 0.444 4.565 4.120 0.003 0.000 0.301 12 V C 0.050 176.113 176.094 -0.052 0.000 1.044 12 V CA -0.871 61.428 62.300 -0.002 0.000 0.874 12 V CB 1.895 33.731 31.823 0.021 0.000 1.002 12 V HN 0.972 nan 8.190 nan 0.000 0.424 13 S N 2.887 118.483 115.700 -0.174 0.000 2.652 13 S HA 0.769 5.241 4.470 0.003 0.000 0.270 13 S C -1.162 173.157 174.600 -0.469 0.000 1.243 13 S CA -0.525 57.593 58.200 -0.135 0.000 0.999 13 S CB 1.187 64.373 63.200 -0.022 0.000 0.973 13 S HN 0.631 nan 8.310 nan 0.000 0.544 14 W N -0.168 121.151 121.300 0.032 0.000 3.372 14 W HA 0.434 5.096 4.660 0.003 0.000 0.315 14 W C -2.938 173.588 176.519 0.013 0.000 1.223 14 W CA -1.990 55.359 57.345 0.008 0.000 1.202 14 W CB 1.274 30.739 29.460 0.008 0.000 1.367 14 W HN 0.487 nan 8.180 nan 0.000 0.531 15 P HA 0.186 nan 4.420 nan 0.000 0.267 15 P C 0.778 178.166 177.300 0.147 0.000 1.205 15 P CA 1.699 64.895 63.100 0.161 0.000 0.765 15 P CB 0.700 32.480 31.700 0.134 0.000 0.828 16 G N 2.621 111.484 108.800 0.104 0.000 2.383 16 G HA2 -0.287 3.675 3.960 0.003 0.000 0.229 16 G HA3 -0.287 3.675 3.960 0.003 0.000 0.229 16 G C 0.456 175.405 174.900 0.083 0.000 1.089 16 G CA 0.057 45.204 45.100 0.079 0.000 0.640 16 G HN 0.782 nan 8.290 nan 0.000 0.510 17 R N 1.673 122.247 120.500 0.123 0.000 2.543 17 R HA 0.469 4.811 4.340 0.003 0.000 0.277 17 R C 1.602 177.967 176.300 0.108 0.000 1.074 17 R CA 0.912 57.085 56.100 0.122 0.000 1.076 17 R CB 0.496 30.911 30.300 0.192 0.000 0.993 17 R HN 0.332 nan 8.270 nan 0.000 0.459 18 G N 3.067 111.918 108.800 0.085 0.000 2.557 18 G HA2 -0.134 3.828 3.960 0.003 0.000 0.213 18 G HA3 -0.134 3.828 3.960 0.003 0.000 0.213 18 G C -0.043 174.907 174.900 0.083 0.000 1.221 18 G CA -0.034 45.109 45.100 0.072 0.000 0.832 18 G HN 0.693 nan 8.290 nan 0.000 0.556 19 E N 1.936 122.190 120.200 0.089 0.000 2.259 19 E HA 0.273 4.625 4.350 0.003 0.000 0.281 19 E C -2.160 174.527 176.600 0.146 0.000 1.027 19 E CA -2.257 54.205 56.400 0.103 0.000 0.838 19 E CB 1.617 31.372 29.700 0.092 0.000 1.066 19 E HN 0.088 nan 8.360 nan 0.000 0.401 20 P HA -0.024 nan 4.420 nan 0.000 0.271 20 P C -0.632 176.821 177.300 0.254 0.000 1.233 20 P CA -0.175 63.051 63.100 0.210 0.000 0.789 20 P CB 0.500 32.317 31.700 0.196 0.000 0.951 21 R N 1.634 122.297 120.500 0.272 0.000 2.325 21 R HA 0.245 4.586 4.340 0.003 0.000 0.323 21 R C -1.101 175.357 176.300 0.263 0.000 1.177 21 R CA -0.291 55.962 56.100 0.255 0.000 1.018 21 R CB -1.897 28.562 30.300 0.266 0.000 1.070 21 R HN 0.312 nan 8.270 nan 0.000 0.495 22 F N 5.632 125.685 119.950 0.173 0.000 2.411 22 F HA 0.481 5.010 4.527 0.003 0.000 0.355 22 F C -0.544 175.391 175.800 0.225 0.000 1.117 22 F CA -0.705 57.419 58.000 0.206 0.000 1.139 22 F CB 0.551 39.700 39.000 0.248 0.000 1.120 22 F HN 0.402 nan 8.300 nan 0.000 0.493 23 I N 5.980 126.415 120.570 -0.224 0.000 2.478 23 I HA 0.588 4.760 4.170 0.003 0.000 0.287 23 I C -0.782 175.204 176.117 -0.218 0.000 1.042 23 I CA -0.670 60.586 61.300 -0.072 0.000 1.067 23 I CB 1.662 39.640 38.000 -0.036 0.000 1.233 23 I HN 0.708 nan 8.210 nan 0.000 0.431 24 A N 6.204 129.013 122.820 -0.017 0.000 2.413 24 A HA 0.959 5.280 4.320 0.003 0.000 0.307 24 A C -0.902 176.734 177.584 0.087 0.000 1.087 24 A CA -0.579 51.483 52.037 0.042 0.000 0.750 24 A CB 2.061 21.201 19.000 0.234 0.000 1.296 24 A HN 0.579 nan 8.150 nan 0.000 0.423 25 V N -1.713 118.307 119.914 0.177 0.000 3.114 25 V HA 0.988 5.110 4.120 0.003 0.000 0.308 25 V C -0.062 176.128 176.094 0.161 0.000 1.168 25 V CA -0.159 62.198 62.300 0.095 0.000 1.015 25 V CB 1.490 33.339 31.823 0.043 0.000 1.050 25 V HN 1.697 nan 8.190 nan 0.000 0.433 26 G N 0.843 109.483 108.800 -0.266 0.000 2.566 26 G HA2 0.735 4.697 3.960 0.003 0.000 0.311 26 G HA3 0.735 4.697 3.960 0.003 0.000 0.311 26 G C -2.028 172.404 174.900 -0.780 0.000 1.322 26 G CA -0.631 44.029 45.100 -0.734 0.000 0.969 26 G HN 0.684 nan 8.290 nan 0.000 0.490 27 Y N 0.132 120.297 120.300 -0.225 0.000 2.570 27 Y HA 0.633 5.184 4.550 0.003 0.000 0.345 27 Y C -0.216 175.946 175.900 0.437 0.000 1.014 27 Y CA -0.932 57.285 58.100 0.196 0.000 1.063 27 Y CB 2.999 41.622 38.460 0.272 0.000 1.272 27 Y HN 0.365 nan 8.280 nan 0.000 0.477 28 V N 3.354 123.689 119.914 0.701 0.000 2.419 28 V HA 0.317 4.438 4.120 0.003 0.000 0.287 28 V C -0.743 175.644 176.094 0.488 0.000 1.017 28 V CA -0.718 61.903 62.300 0.536 0.000 0.844 28 V CB 0.640 32.745 31.823 0.472 0.000 1.011 28 V HN 0.979 nan 8.190 nan 0.000 0.429 29 D N 3.247 123.881 120.400 0.390 0.000 3.497 29 D HA -0.205 4.437 4.640 0.003 0.000 0.178 29 D C 0.419 176.938 176.300 0.365 0.000 1.185 29 D CA 1.437 55.629 54.000 0.320 0.000 1.091 29 D CB -0.276 40.736 40.800 0.354 0.000 0.574 29 D HN 0.623 nan 8.370 nan 0.000 0.650 30 D N 0.595 121.223 120.400 0.380 0.000 2.538 30 D HA 0.193 4.834 4.640 0.003 0.000 0.234 30 D C -0.352 176.393 176.300 0.743 0.000 1.191 30 D CA 0.497 54.775 54.000 0.462 0.000 0.828 30 D CB -0.062 40.902 40.800 0.273 0.000 0.981 30 D HN 0.038 nan 8.370 nan 0.000 0.490 31 T N 0.681 115.668 114.554 0.721 0.000 2.840 31 T HA 0.180 4.532 4.350 0.003 0.000 0.287 31 T C -0.202 174.759 174.700 0.436 0.000 0.991 31 T CA -0.611 61.840 62.100 0.586 0.000 0.964 31 T CB 2.523 71.730 68.868 0.565 0.000 0.954 31 T HN -0.026 nan 8.240 nan 0.000 0.438 32 Q N 2.809 122.639 119.800 0.050 0.000 2.288 32 Q HA 0.370 4.712 4.340 0.003 0.000 0.254 32 Q C -0.220 175.669 176.000 -0.184 0.000 0.932 32 Q CA -0.361 55.148 55.803 -0.490 0.000 0.902 32 Q CB 0.412 28.673 28.738 -0.795 0.000 1.203 32 Q HN 0.824 nan 8.270 nan 0.000 0.415 33 F N 2.367 122.144 119.950 -0.289 0.000 2.778 33 F HA 0.436 4.965 4.527 0.003 0.000 0.314 33 F C -0.522 175.180 175.800 -0.163 0.000 1.073 33 F CA -0.408 57.373 58.000 -0.365 0.000 1.218 33 F CB 0.495 39.096 39.000 -0.664 0.000 1.037 33 F HN 0.285 nan 8.300 nan 0.000 0.594 34 V N 1.819 121.375 119.914 -0.596 0.000 3.102 34 V HA 0.847 4.968 4.120 0.003 0.000 0.312 34 V C -1.427 174.565 176.094 -0.170 0.000 1.135 34 V CA -0.853 61.357 62.300 -0.149 0.000 1.022 34 V CB 2.440 34.312 31.823 0.082 0.000 1.056 34 V HN 0.583 nan 8.190 nan 0.000 0.436 35 R N 3.022 123.494 120.500 -0.047 0.000 2.664 35 R HA 0.719 5.061 4.340 0.003 0.000 0.266 35 R C -2.183 174.079 176.300 -0.063 0.000 1.046 35 R CA -0.598 55.454 56.100 -0.081 0.000 0.885 35 R CB 1.399 31.630 30.300 -0.116 0.000 1.254 35 R HN 0.695 nan 8.270 nan 0.000 0.465 36 F N 1.256 121.039 119.950 -0.279 0.000 2.608 36 F HA 0.527 5.056 4.527 0.003 0.000 0.309 36 F C -1.783 173.942 175.800 -0.124 0.000 1.103 36 F CA -0.613 57.205 58.000 -0.305 0.000 0.954 36 F CB 2.632 41.184 39.000 -0.747 0.000 1.267 36 F HN 0.728 nan 8.300 nan 0.000 0.444 37 D N 2.568 122.498 120.400 -0.784 0.000 2.323 37 D HA 0.137 4.779 4.640 0.003 0.000 0.242 37 D C 0.411 176.395 176.300 -0.528 0.000 1.347 37 D CA 0.216 53.977 54.000 -0.399 0.000 0.988 37 D CB 1.645 42.298 40.800 -0.245 0.000 1.314 37 D HN 0.567 nan 8.370 nan 0.000 0.564 38 S N 2.023 117.614 115.700 -0.182 0.000 2.520 38 S HA -0.181 4.291 4.470 0.003 0.000 0.249 38 S C 1.116 175.702 174.600 -0.024 0.000 0.983 38 S CA 0.921 59.123 58.200 0.003 0.000 0.958 38 S CB 0.190 63.603 63.200 0.354 0.000 0.750 38 S HN 0.334 nan 8.310 nan 0.000 0.527 39 D N 1.507 121.874 120.400 -0.055 0.000 2.327 39 D HA 0.431 5.073 4.640 0.003 0.000 0.205 39 D C 1.046 177.299 176.300 -0.077 0.000 0.989 39 D CA 0.606 54.583 54.000 -0.037 0.000 0.873 39 D CB -0.019 40.770 40.800 -0.018 0.000 0.955 39 D HN 0.590 nan 8.370 nan 0.000 0.515 40 A N 0.413 123.153 122.820 -0.133 0.000 2.536 40 A HA 0.334 4.655 4.320 0.003 0.000 0.234 40 A C 1.769 179.294 177.584 -0.100 0.000 1.076 40 A CA 0.570 52.528 52.037 -0.132 0.000 0.769 40 A CB -0.054 18.833 19.000 -0.189 0.000 1.020 40 A HN 0.237 nan 8.150 nan 0.000 0.508 41 A N 1.202 123.974 122.820 -0.081 0.000 1.877 41 A HA -0.078 4.243 4.320 0.003 0.000 0.218 41 A C 1.547 179.100 177.584 -0.052 0.000 1.301 41 A CA 2.456 54.459 52.037 -0.058 0.000 0.699 41 A CB -0.943 18.025 19.000 -0.053 0.000 0.844 41 A HN 1.321 nan 8.150 nan 0.000 0.464 42 S N 0.547 116.212 115.700 -0.058 0.000 2.669 42 S HA 0.536 5.008 4.470 0.003 0.000 0.315 42 S C -2.859 171.699 174.600 -0.069 0.000 1.106 42 S CA -1.390 56.786 58.200 -0.040 0.000 1.107 42 S CB 0.751 63.939 63.200 -0.020 0.000 0.990 42 S HN 0.201 nan 8.310 nan 0.000 0.471 43 P HA 0.187 nan 4.420 nan 0.000 0.260 43 P C -0.669 176.618 177.300 -0.022 0.000 1.185 43 P CA 0.078 63.060 63.100 -0.196 0.000 0.763 43 P CB 0.367 31.991 31.700 -0.126 0.000 0.776 44 R N 2.200 122.647 120.500 -0.087 0.000 2.584 44 R HA 0.476 4.817 4.340 0.003 0.000 0.276 44 R C -0.004 176.409 176.300 0.189 0.000 1.046 44 R CA -0.778 55.392 56.100 0.118 0.000 0.906 44 R CB 2.120 32.435 30.300 0.024 0.000 1.215 44 R HN 0.543 nan 8.270 nan 0.000 0.449 45 G N 1.481 110.535 108.800 0.423 0.000 2.378 45 G HA2 0.320 4.282 3.960 0.003 0.000 0.255 45 G HA3 0.320 4.282 3.960 0.003 0.000 0.255 45 G C -0.499 174.481 174.900 0.135 0.000 1.270 45 G CA -0.115 45.257 45.100 0.454 0.000 0.876 45 G HN 0.471 nan 8.290 nan 0.000 0.521 46 E N 2.544 122.711 120.200 -0.055 0.000 2.266 46 E HA 0.355 4.706 4.350 0.003 0.000 0.268 46 E C -2.504 173.829 176.600 -0.445 0.000 0.879 46 E CA -1.825 54.334 56.400 -0.401 0.000 0.762 46 E CB 3.272 32.816 29.700 -0.260 0.000 1.199 46 E HN 0.328 nan 8.360 nan 0.000 0.422 47 P HA 0.205 nan 4.420 nan 0.000 0.284 47 P C -0.291 176.895 177.300 -0.190 0.000 1.253 47 P CA -0.433 62.499 63.100 -0.281 0.000 0.800 47 P CB 1.294 32.829 31.700 -0.274 0.000 0.961 48 R N 0.749 121.166 120.500 -0.138 0.000 2.437 48 R HA 0.268 4.609 4.340 0.003 0.000 0.257 48 R C 0.154 176.346 176.300 -0.181 0.000 0.927 48 R CA 0.198 56.201 56.100 -0.161 0.000 1.078 48 R CB 0.861 31.058 30.300 -0.171 0.000 1.161 48 R HN 0.554 nan 8.270 nan 0.000 0.529 49 E N -0.305 119.737 120.200 -0.263 0.000 2.356 49 E HA 0.261 4.613 4.350 0.003 0.000 0.275 49 E C -2.234 174.169 176.600 -0.328 0.000 0.904 49 E CA -2.007 54.171 56.400 -0.369 0.000 0.757 49 E CB 2.526 31.765 29.700 -0.768 0.000 1.232 49 E HN -0.304 nan 8.360 nan 0.000 0.442 50 P HA -0.131 nan 4.420 nan 0.000 0.216 50 P C 1.064 178.405 177.300 0.069 0.000 1.150 50 P CA 1.272 64.366 63.100 -0.011 0.000 0.837 50 P CB -0.079 31.658 31.700 0.061 0.000 0.786 51 W N -0.115 121.235 121.300 0.082 0.000 3.003 51 W HA 0.101 4.763 4.660 0.003 0.000 0.244 51 W C -0.036 176.549 176.519 0.110 0.000 1.304 51 W CA 0.329 57.722 57.345 0.080 0.000 1.420 51 W CB -1.141 28.349 29.460 0.050 0.000 1.127 51 W HN -0.047 nan 8.180 nan 0.000 0.702 52 V N -3.756 116.238 119.914 0.133 0.000 3.392 52 V HA 0.186 4.308 4.120 0.003 0.000 0.294 52 V C 1.485 177.856 176.094 0.461 0.000 1.561 52 V CA 0.003 62.452 62.300 0.249 0.000 1.056 52 V CB -0.047 31.868 31.823 0.153 0.000 0.882 52 V HN 0.009 nan 8.190 nan 0.000 0.440 53 E N 2.034 122.420 120.200 0.310 0.000 2.158 53 E HA -0.142 4.209 4.350 0.003 0.000 0.191 53 E C 1.931 178.706 176.600 0.292 0.000 0.982 53 E CA 1.289 57.872 56.400 0.305 0.000 0.823 53 E CB -0.058 29.710 29.700 0.112 0.000 0.766 53 E HN 0.888 nan 8.360 nan 0.000 0.468 54 Q N 1.051 120.982 119.800 0.220 0.000 2.541 54 Q HA -0.035 4.307 4.340 0.003 0.000 0.215 54 Q C 0.324 176.422 176.000 0.163 0.000 0.977 54 Q CA 0.526 56.431 55.803 0.170 0.000 0.934 54 Q CB -0.018 28.806 28.738 0.142 0.000 0.988 54 Q HN -0.004 nan 8.270 nan 0.000 0.521 55 E N 1.153 121.477 120.200 0.206 0.000 2.318 55 E HA 0.383 4.735 4.350 0.003 0.000 0.265 55 E C -0.154 176.567 176.600 0.202 0.000 1.069 55 E CA 0.040 56.480 56.400 0.067 0.000 0.893 55 E CB 0.900 30.446 29.700 -0.257 0.000 1.076 55 E HN 0.336 nan 8.360 nan 0.000 0.414 56 G N 2.274 111.168 108.800 0.155 0.000 2.544 56 G HA2 0.130 4.091 3.960 0.003 0.000 0.242 56 G HA3 0.130 4.091 3.960 0.003 0.000 0.242 56 G C -1.784 173.331 174.900 0.359 0.000 1.247 56 G CA -0.932 44.311 45.100 0.237 0.000 0.840 56 G HN 0.488 nan 8.290 nan 0.000 0.578 57 P HA -0.039 nan 4.420 nan 0.000 0.223 57 P C 1.396 178.860 177.300 0.274 0.000 1.151 57 P CA 0.947 64.242 63.100 0.325 0.000 0.787 57 P CB 0.371 32.199 31.700 0.212 0.000 0.788 58 E N -1.565 118.767 120.200 0.220 0.000 2.285 58 E HA -0.188 4.164 4.350 0.003 0.000 0.194 58 E C 1.678 178.375 176.600 0.162 0.000 0.997 58 E CA 0.430 56.929 56.400 0.165 0.000 0.845 58 E CB -0.332 29.449 29.700 0.135 0.000 0.782 58 E HN 0.202 nan 8.360 nan 0.000 0.491 59 Y N -0.341 119.990 120.300 0.051 0.000 2.130 59 Y HA -0.157 4.394 4.550 0.003 0.000 0.287 59 Y C 1.491 177.319 175.900 -0.121 0.000 1.124 59 Y CA 1.810 59.862 58.100 -0.080 0.000 1.118 59 Y CB -0.672 37.696 38.460 -0.153 0.000 0.994 59 Y HN 0.060 nan 8.280 nan 0.000 0.497 60 W N 1.153 122.511 121.300 0.098 0.000 2.421 60 W HA -0.169 4.493 4.660 0.003 0.000 0.270 60 W C 2.255 178.774 176.519 -0.001 0.000 1.233 60 W CA 1.199 58.551 57.345 0.012 0.000 1.226 60 W CB -0.072 29.479 29.460 0.153 0.000 1.121 60 W HN 0.212 nan 8.180 nan 0.000 0.579 61 D N 0.207 120.729 120.400 0.203 0.000 2.213 61 D HA -0.092 4.549 4.640 0.003 0.000 0.205 61 D C 2.169 178.497 176.300 0.047 0.000 0.961 61 D CA 0.947 55.032 54.000 0.142 0.000 0.853 61 D CB 0.213 41.089 40.800 0.126 0.000 0.967 61 D HN 0.311 nan 8.370 nan 0.000 0.496 62 R N 0.542 121.020 120.500 -0.037 0.000 2.153 62 R HA 0.009 4.351 4.340 0.003 0.000 0.218 62 R C 1.898 178.085 176.300 -0.190 0.000 1.072 62 R CA 0.604 56.644 56.100 -0.099 0.000 0.990 62 R CB -0.231 30.006 30.300 -0.105 0.000 0.889 62 R HN -0.073 nan 8.270 nan 0.000 0.452 63 E N 1.380 121.420 120.200 -0.267 0.000 2.017 63 E HA -0.105 4.246 4.350 0.003 0.000 0.193 63 E C 1.721 178.238 176.600 -0.138 0.000 0.997 63 E CA 2.239 58.438 56.400 -0.336 0.000 0.804 63 E CB -0.331 29.140 29.700 -0.381 0.000 0.757 63 E HN 0.252 nan 8.360 nan 0.000 0.448 64 T N 1.073 115.720 114.554 0.155 0.000 2.778 64 T HA -0.168 4.183 4.350 0.003 0.000 0.269 64 T C 1.513 176.273 174.700 0.100 0.000 1.050 64 T CA 1.309 63.595 62.100 0.310 0.000 1.137 64 T CB -0.161 68.899 68.868 0.319 0.000 0.860 64 T HN 0.145 nan 8.240 nan 0.000 0.468 65 Q N 0.793 120.583 119.800 -0.018 0.000 2.187 65 Q HA 0.076 4.418 4.340 0.003 0.000 0.199 65 Q C 2.305 178.200 176.000 -0.176 0.000 0.957 65 Q CA 0.923 56.686 55.803 -0.067 0.000 0.857 65 Q CB -0.156 28.548 28.738 -0.056 0.000 0.929 65 Q HN 0.556 nan 8.270 nan 0.000 0.453 66 K N -0.112 120.111 120.400 -0.295 0.000 2.025 66 K HA -0.131 4.191 4.320 0.003 0.000 0.207 66 K C 2.151 178.472 176.600 -0.465 0.000 1.049 66 K CA 1.166 57.214 56.287 -0.399 0.000 0.933 66 K CB -0.314 31.861 32.500 -0.540 0.000 0.714 66 K HN 0.158 nan 8.250 nan 0.000 0.438 67 Y N 1.932 121.938 120.300 -0.490 0.000 2.070 67 Y HA -0.200 4.351 4.550 0.003 0.000 0.280 67 Y C 2.326 177.710 175.900 -0.861 0.000 1.148 67 Y CA 1.263 58.834 58.100 -0.881 0.000 1.125 67 Y CB -0.509 36.980 38.460 -1.620 0.000 0.975 67 Y HN -0.016 nan 8.280 nan 0.000 0.492 68 K N -0.210 119.967 120.400 -0.372 0.000 2.160 68 K HA -0.243 4.078 4.320 0.003 0.000 0.206 68 K C 2.295 178.783 176.600 -0.186 0.000 1.047 68 K CA 1.461 57.669 56.287 -0.131 0.000 0.930 68 K CB -0.213 32.304 32.500 0.027 0.000 0.720 68 K HN 0.280 nan 8.250 nan 0.000 0.450 69 R N 0.496 120.860 120.500 -0.226 0.000 2.073 69 R HA -0.133 4.209 4.340 0.003 0.000 0.229 69 R C 2.390 178.553 176.300 -0.227 0.000 1.120 69 R CA 1.312 57.299 56.100 -0.188 0.000 0.967 69 R CB -0.010 30.188 30.300 -0.172 0.000 0.862 69 R HN 0.092 nan 8.270 nan 0.000 0.436 70 Q N 0.359 119.951 119.800 -0.348 0.000 2.016 70 Q HA -0.059 4.282 4.340 0.003 0.000 0.200 70 Q C 1.852 177.599 176.000 -0.422 0.000 0.978 70 Q CA 2.176 57.772 55.803 -0.344 0.000 0.833 70 Q CB -0.382 28.126 28.738 -0.383 0.000 0.895 70 Q HN 0.337 nan 8.270 nan 0.000 0.427 71 A N 0.331 122.651 122.820 -0.835 0.000 1.958 71 A HA -0.318 4.003 4.320 0.003 0.000 0.221 71 A C 2.055 179.575 177.584 -0.107 0.000 1.178 71 A CA 2.047 53.780 52.037 -0.506 0.000 0.642 71 A CB -0.778 18.008 19.000 -0.357 0.000 0.816 71 A HN 0.625 nan 8.150 nan 0.000 0.453 72 Q N -0.960 118.769 119.800 -0.118 0.000 2.083 72 Q HA -0.011 4.331 4.340 0.003 0.000 0.198 72 Q C 2.198 178.184 176.000 -0.024 0.000 0.969 72 Q CA 1.232 57.012 55.803 -0.039 0.000 0.838 72 Q CB -0.302 28.409 28.738 -0.045 0.000 0.900 72 Q HN 0.603 nan 8.270 nan 0.000 0.436 73 A N 0.870 123.663 122.820 -0.045 0.000 1.969 73 A HA -0.176 4.146 4.320 0.003 0.000 0.218 73 A C 1.502 179.098 177.584 0.019 0.000 1.169 73 A CA 1.666 53.693 52.037 -0.016 0.000 0.635 73 A CB -0.473 18.514 19.000 -0.021 0.000 0.810 73 A HN 0.416 nan 8.150 nan 0.000 0.445 74 D N -0.854 119.577 120.400 0.053 0.000 2.309 74 D HA -0.106 4.536 4.640 0.003 0.000 0.212 74 D C 1.917 178.262 176.300 0.075 0.000 0.968 74 D CA 0.671 54.736 54.000 0.107 0.000 0.882 74 D CB -0.234 40.709 40.800 0.239 0.000 0.918 74 D HN 0.546 nan 8.370 nan 0.000 0.503 75 R N 0.502 121.036 120.500 0.056 0.000 2.066 75 R HA -0.113 4.229 4.340 0.003 0.000 0.232 75 R C 2.145 178.450 176.300 0.010 0.000 1.131 75 R CA 1.458 57.585 56.100 0.046 0.000 0.955 75 R CB -0.061 30.264 30.300 0.042 0.000 0.851 75 R HN 0.216 nan 8.270 nan 0.000 0.432 76 V N -0.549 119.361 119.914 -0.006 0.000 2.548 76 V HA -0.110 4.012 4.120 0.003 0.000 0.249 76 V C 1.615 177.667 176.094 -0.071 0.000 1.055 76 V CA 1.662 63.940 62.300 -0.037 0.000 1.065 76 V CB -0.700 31.102 31.823 -0.035 0.000 0.681 76 V HN 0.234 nan 8.190 nan 0.000 0.462 77 N N 1.121 119.790 118.700 -0.051 0.000 2.084 77 N HA -0.074 4.668 4.740 0.003 0.000 0.190 77 N C 1.827 177.243 175.510 -0.157 0.000 1.030 77 N CA 2.152 55.147 53.050 -0.091 0.000 0.849 77 N CB -0.588 37.881 38.487 -0.031 0.000 1.012 77 N HN 0.498 nan 8.380 nan 0.000 0.423 78 L N 0.519 121.684 121.223 -0.097 0.000 2.017 78 L HA -0.129 4.212 4.340 0.003 0.000 0.208 78 L C 2.434 179.231 176.870 -0.122 0.000 1.073 78 L CA 1.023 55.799 54.840 -0.107 0.000 0.745 78 L CB -0.242 41.818 42.059 0.001 0.000 0.894 78 L HN 0.070 nan 8.230 nan 0.000 0.432 79 R N 0.500 120.944 120.500 -0.092 0.000 2.193 79 R HA -0.124 4.218 4.340 0.003 0.000 0.229 79 R C 2.003 178.185 176.300 -0.196 0.000 1.110 79 R CA 1.433 57.475 56.100 -0.097 0.000 0.988 79 R CB -0.169 30.093 30.300 -0.064 0.000 0.871 79 R HN 0.256 nan 8.270 nan 0.000 0.458 80 K N -0.599 119.630 120.400 -0.285 0.000 2.137 80 K HA 0.071 4.393 4.320 0.003 0.000 0.202 80 K C 1.901 178.048 176.600 -0.755 0.000 1.052 80 K CA 0.832 56.809 56.287 -0.517 0.000 0.961 80 K CB -0.013 32.188 32.500 -0.499 0.000 0.741 80 K HN 0.144 nan 8.250 nan 0.000 0.452 81 L N 0.662 121.578 121.223 -0.511 0.000 1.994 81 L HA -0.197 4.145 4.340 0.003 0.000 0.208 81 L C 2.615 179.386 176.870 -0.164 0.000 1.071 81 L CA 1.297 55.895 54.840 -0.402 0.000 0.745 81 L CB -0.375 41.249 42.059 -0.724 0.000 0.892 81 L HN 0.187 nan 8.230 nan 0.000 0.431 82 R N -0.206 120.206 120.500 -0.146 0.000 2.133 82 R HA -0.202 4.140 4.340 0.003 0.000 0.247 82 R C 2.166 178.445 176.300 -0.035 0.000 1.151 82 R CA 1.602 57.675 56.100 -0.045 0.000 0.971 82 R CB -0.526 29.753 30.300 -0.036 0.000 0.866 82 R HN 0.493 nan 8.270 nan 0.000 0.447 83 G N -1.023 107.681 108.800 -0.159 0.000 2.421 83 G HA2 -0.224 3.737 3.960 0.003 0.000 0.217 83 G HA3 -0.224 3.737 3.960 0.003 0.000 0.217 83 G C 0.863 175.720 174.900 -0.071 0.000 1.143 83 G CA 0.294 45.310 45.100 -0.140 0.000 0.784 83 G HN 0.266 nan 8.290 nan 0.000 0.541 84 Y N -0.231 119.976 120.300 -0.155 0.000 2.224 84 Y HA 0.009 4.561 4.550 0.003 0.000 0.289 84 Y C 1.890 177.580 175.900 -0.350 0.000 1.146 84 Y CA 0.118 58.035 58.100 -0.304 0.000 1.182 84 Y CB -0.520 37.655 38.460 -0.475 0.000 0.983 84 Y HN 0.288 nan 8.280 nan 0.000 0.524 85 Y N -0.334 120.059 120.300 0.155 0.000 2.485 85 Y HA 0.162 4.714 4.550 0.003 0.000 0.260 85 Y C 0.964 176.893 175.900 0.048 0.000 1.173 85 Y CA -0.526 57.636 58.100 0.102 0.000 1.252 85 Y CB -0.415 38.119 38.460 0.123 0.000 1.123 85 Y HN 0.108 nan 8.280 nan 0.000 0.524 86 N N 1.982 120.761 118.700 0.132 0.000 2.705 86 N HA -0.238 4.504 4.740 0.003 0.000 0.255 86 N C -0.664 174.897 175.510 0.086 0.000 1.008 86 N CA 0.606 53.704 53.050 0.080 0.000 0.742 86 N CB -0.607 37.920 38.487 0.066 0.000 0.906 86 N HN 0.556 nan 8.380 nan 0.000 0.541 87 Q N -0.214 119.637 119.800 0.086 0.000 2.199 87 Q HA 0.437 4.779 4.340 0.003 0.000 0.232 87 Q C 0.124 176.179 176.000 0.091 0.000 0.969 87 Q CA -0.490 55.363 55.803 0.082 0.000 0.925 87 Q CB 1.187 29.939 28.738 0.024 0.000 1.198 87 Q HN 0.293 nan 8.270 nan 0.000 0.494 88 S N -0.529 115.243 115.700 0.120 0.000 2.654 88 S HA 0.080 4.551 4.470 0.003 0.000 0.283 88 S C 0.478 175.147 174.600 0.115 0.000 1.180 88 S CA -0.452 57.805 58.200 0.096 0.000 1.021 88 S CB 0.752 63.994 63.200 0.071 0.000 1.018 88 S HN 0.601 nan 8.310 nan 0.000 0.532 89 E N 0.995 121.241 120.200 0.077 0.000 2.347 89 E HA -0.086 4.266 4.350 0.003 0.000 0.196 89 E C 0.491 177.125 176.600 0.057 0.000 1.008 89 E CA 0.332 56.775 56.400 0.071 0.000 0.852 89 E CB 0.032 29.764 29.700 0.053 0.000 0.783 89 E HN 0.565 nan 8.360 nan 0.000 0.505 90 D N 0.949 121.378 120.400 0.048 0.000 2.378 90 D HA -0.014 4.628 4.640 0.003 0.000 0.227 90 D C 0.449 176.746 176.300 -0.005 0.000 1.012 90 D CA 0.289 54.308 54.000 0.032 0.000 0.905 90 D CB 0.093 40.911 40.800 0.031 0.000 0.895 90 D HN 0.118 nan 8.370 nan 0.000 0.532 91 G N -0.949 107.819 108.800 -0.053 0.000 2.489 91 G HA2 0.356 4.317 3.960 0.003 0.000 0.327 91 G HA3 0.356 4.317 3.960 0.003 0.000 0.327 91 G C -1.054 173.562 174.900 -0.472 0.000 1.189 91 G CA -0.442 44.508 45.100 -0.251 0.000 0.962 91 G HN 0.024 nan 8.290 nan 0.000 0.486 92 S N 0.097 115.385 115.700 -0.687 0.000 2.474 92 S HA 0.416 4.887 4.470 0.003 0.000 0.320 92 S C -0.479 173.597 174.600 -0.873 0.000 1.067 92 S CA -0.832 56.822 58.200 -0.910 0.000 1.127 92 S CB -0.277 62.078 63.200 -1.407 0.000 0.971 92 S HN 0.526 nan 8.310 nan 0.000 0.472 93 H N 2.636 121.532 119.070 -0.291 0.000 2.483 93 H HA 0.444 5.001 4.556 0.003 0.000 0.338 93 H C -0.128 175.149 175.328 -0.086 0.000 1.152 93 H CA -0.428 55.539 56.048 -0.136 0.000 1.264 93 H CB 1.658 31.477 29.762 0.095 0.000 1.510 93 H HN 0.448 nan 8.280 nan 0.000 0.530 94 T N 2.926 117.552 114.554 0.120 0.000 2.809 94 T HA 0.300 4.651 4.350 0.003 0.000 0.284 94 T C 0.022 174.870 174.700 0.247 0.000 0.992 94 T CA -0.640 61.524 62.100 0.107 0.000 0.957 94 T CB 0.921 69.805 68.868 0.025 0.000 0.942 94 T HN 0.238 nan 8.240 nan 0.000 0.439 95 L N 3.953 125.293 121.223 0.196 0.000 2.298 95 L HA 0.517 4.859 4.340 0.003 0.000 0.284 95 L C -0.522 176.450 176.870 0.170 0.000 1.013 95 L CA -0.523 54.434 54.840 0.195 0.000 0.824 95 L CB 1.266 43.398 42.059 0.122 0.000 1.221 95 L HN 0.625 nan 8.230 nan 0.000 0.418 96 Q N 4.446 124.361 119.800 0.192 0.000 2.306 96 Q HA 0.578 4.920 4.340 0.003 0.000 0.265 96 Q C -1.104 174.981 176.000 0.143 0.000 1.022 96 Q CA -0.701 55.189 55.803 0.144 0.000 0.853 96 Q CB 2.899 31.713 28.738 0.128 0.000 1.327 96 Q HN 0.502 nan 8.270 nan 0.000 0.449 97 R N 2.279 122.804 120.500 0.042 0.000 2.604 97 R HA 0.537 4.879 4.340 0.003 0.000 0.281 97 R C -1.816 174.423 176.300 -0.102 0.000 1.020 97 R CA -0.579 55.428 56.100 -0.155 0.000 0.899 97 R CB 1.627 31.792 30.300 -0.226 0.000 1.205 97 R HN 0.574 nan 8.270 nan 0.000 0.450 98 M N 5.928 125.434 119.600 -0.156 0.000 2.267 98 M HA 0.408 4.889 4.480 0.003 0.000 0.289 98 M C -2.087 174.173 176.300 -0.067 0.000 1.043 98 M CA -0.646 54.533 55.300 -0.202 0.000 0.928 98 M CB 1.575 34.085 32.600 -0.149 0.000 1.613 98 M HN 0.641 nan 8.290 nan 0.000 0.450 99 F N 1.929 121.806 119.950 -0.121 0.000 2.645 99 F HA 0.975 5.504 4.527 0.003 0.000 0.310 99 F C -0.484 175.397 175.800 0.135 0.000 1.102 99 F CA -0.172 57.856 58.000 0.047 0.000 0.952 99 F CB 1.344 40.365 39.000 0.035 0.000 1.326 99 F HN 0.803 nan 8.300 nan 0.000 0.456 100 G N -0.467 108.693 108.800 0.601 0.000 2.344 100 G HA2 0.523 4.485 3.960 0.003 0.000 0.282 100 G HA3 0.523 4.485 3.960 0.003 0.000 0.282 100 G C -1.970 173.215 174.900 0.476 0.000 1.281 100 G CA -0.330 45.075 45.100 0.507 0.000 0.877 100 G HN 1.903 nan 8.290 nan 0.000 0.494 101 c N -0.864 117.961 118.600 0.375 0.000 2.985 101 c HA 0.813 5.385 4.570 0.003 0.000 0.332 101 c C -1.316 172.926 174.090 0.253 0.000 1.164 101 c CA -1.304 55.191 56.329 0.276 0.000 1.347 101 c CB 1.554 44.176 42.510 0.186 0.000 1.764 101 c HN 0.733 nan 8.230 nan 0.000 0.489 102 D N 1.309 121.840 120.400 0.218 0.000 2.163 102 D HA 0.659 5.300 4.640 0.003 0.000 0.248 102 D C -0.911 175.462 176.300 0.121 0.000 1.035 102 D CA -0.038 54.076 54.000 0.189 0.000 0.872 102 D CB 2.078 43.003 40.800 0.208 0.000 1.183 102 D HN 0.500 nan 8.370 nan 0.000 0.445 103 L N 1.596 122.891 121.223 0.120 0.000 2.325 103 L HA 0.407 4.749 4.340 0.003 0.000 0.281 103 L C 0.834 177.748 176.870 0.073 0.000 1.004 103 L CA -0.417 54.481 54.840 0.096 0.000 0.823 103 L CB 1.647 43.783 42.059 0.127 0.000 1.236 103 L HN 0.377 nan 8.230 nan 0.000 0.415 104 G N 3.747 112.576 108.800 0.047 0.000 2.636 104 G HA2 0.262 4.223 3.960 0.003 0.000 0.246 104 G HA3 0.262 4.223 3.960 0.003 0.000 0.246 104 G C -1.837 173.082 174.900 0.033 0.000 1.216 104 G CA -0.864 44.253 45.100 0.029 0.000 0.854 104 G HN 0.616 nan 8.290 nan 0.000 0.572 105 P HA -0.096 nan 4.420 nan 0.000 0.225 105 P C 0.658 177.977 177.300 0.031 0.000 1.141 105 P CA 1.681 64.791 63.100 0.018 0.000 0.774 105 P CB 0.125 31.825 31.700 -0.000 0.000 0.760 106 D N -3.644 116.772 120.400 0.026 0.000 2.379 106 D HA 0.183 4.825 4.640 0.003 0.000 0.218 106 D C 1.419 177.732 176.300 0.022 0.000 1.006 106 D CA 0.603 54.615 54.000 0.019 0.000 0.893 106 D CB -0.492 40.313 40.800 0.009 0.000 1.019 106 D HN 0.071 nan 8.370 nan 0.000 0.503 107 G N -0.211 108.608 108.800 0.033 0.000 2.175 107 G HA2 -0.175 3.786 3.960 0.003 0.000 0.182 107 G HA3 -0.175 3.786 3.960 0.003 0.000 0.182 107 G C -0.135 174.774 174.900 0.015 0.000 1.003 107 G CA -0.604 44.513 45.100 0.028 0.000 0.666 107 G HN 0.142 nan 8.290 nan 0.000 0.506 108 R N -0.109 120.399 120.500 0.014 0.000 2.540 108 R HA 0.533 4.875 4.340 0.003 0.000 0.287 108 R C 0.195 176.501 176.300 0.010 0.000 0.980 108 R CA -1.208 54.894 56.100 0.004 0.000 0.966 108 R CB 1.347 31.646 30.300 -0.002 0.000 1.106 108 R HN 0.376 nan 8.270 nan 0.000 0.480 109 L N 3.670 124.894 121.223 0.002 0.000 2.698 109 L HA -0.044 4.298 4.340 0.003 0.000 0.272 109 L C 1.030 177.896 176.870 -0.006 0.000 1.154 109 L CA 0.726 55.566 54.840 0.002 0.000 0.964 109 L CB -0.217 41.834 42.059 -0.014 0.000 1.272 109 L HN 0.686 nan 8.230 nan 0.000 0.483 110 L N 4.669 125.895 121.223 0.006 0.000 2.162 110 L HA 0.168 4.510 4.340 0.003 0.000 0.205 110 L C 0.900 177.749 176.870 -0.035 0.000 1.086 110 L CA 0.402 55.241 54.840 -0.002 0.000 0.778 110 L CB 0.074 42.146 42.059 0.021 0.000 0.928 110 L HN 0.833 nan 8.230 nan 0.000 0.446 111 R N -1.426 119.040 120.500 -0.057 0.000 2.728 111 R HA 0.379 4.721 4.340 0.003 0.000 0.259 111 R C -1.350 174.794 176.300 -0.261 0.000 1.057 111 R CA -0.127 55.861 56.100 -0.186 0.000 0.908 111 R CB 1.109 31.258 30.300 -0.252 0.000 1.259 111 R HN 0.051 nan 8.270 nan 0.000 0.472 112 G N 2.006 110.596 108.800 -0.351 0.000 2.481 112 G HA2 0.658 4.620 3.960 0.003 0.000 0.315 112 G HA3 0.658 4.620 3.960 0.003 0.000 0.315 112 G C -1.797 172.852 174.900 -0.418 0.000 1.231 112 G CA -0.368 44.597 45.100 -0.225 0.000 0.968 112 G HN 0.339 nan 8.290 nan 0.000 0.482 113 Y N -0.307 120.083 120.300 0.150 0.000 2.536 113 Y HA 0.598 5.150 4.550 0.003 0.000 0.347 113 Y C 0.334 176.365 175.900 0.219 0.000 1.000 113 Y CA -1.109 57.082 58.100 0.152 0.000 1.051 113 Y CB 2.754 41.283 38.460 0.115 0.000 1.259 113 Y HN 0.551 nan 8.280 nan 0.000 0.468 114 N N 2.058 120.988 118.700 0.384 0.000 3.151 114 N HA 0.092 4.834 4.740 0.003 0.000 0.219 114 N C -2.101 173.672 175.510 0.438 0.000 1.434 114 N CA -0.331 52.936 53.050 0.361 0.000 0.767 114 N CB 0.624 39.312 38.487 0.334 0.000 1.564 114 N HN 0.869 nan 8.380 nan 0.000 0.612 115 Q N 1.753 121.718 119.800 0.275 0.000 2.397 115 Q HA 0.516 4.858 4.340 0.003 0.000 0.275 115 Q C -1.498 174.588 176.000 0.144 0.000 1.090 115 Q CA -0.688 55.342 55.803 0.378 0.000 0.809 115 Q CB 1.650 30.587 28.738 0.332 0.000 1.362 115 Q HN 0.111 nan 8.270 nan 0.000 0.431 116 F N 0.341 120.506 119.950 0.359 0.000 2.575 116 F HA 0.866 5.395 4.527 0.003 0.000 0.330 116 F C -0.251 175.735 175.800 0.309 0.000 1.056 116 F CA -0.929 57.266 58.000 0.325 0.000 0.964 116 F CB 2.312 41.531 39.000 0.364 0.000 1.258 116 F HN 0.801 nan 8.300 nan 0.000 0.484 117 A N 1.160 124.244 122.820 0.440 0.000 2.437 117 A HA 0.592 4.914 4.320 0.003 0.000 0.293 117 A C -2.360 175.422 177.584 0.331 0.000 1.038 117 A CA -0.537 51.710 52.037 0.350 0.000 0.708 117 A CB 0.803 19.944 19.000 0.236 0.000 1.251 117 A HN 0.604 nan 8.150 nan 0.000 0.409 118 Y N 2.012 122.393 120.300 0.134 0.000 2.341 118 Y HA 0.404 4.956 4.550 0.003 0.000 0.337 118 Y C 0.220 176.120 175.900 -0.001 0.000 1.014 118 Y CA -0.830 57.279 58.100 0.015 0.000 1.111 118 Y CB 0.828 39.249 38.460 -0.065 0.000 1.194 118 Y HN 0.900 nan 8.280 nan 0.000 0.462 119 D N 4.135 124.439 120.400 -0.159 0.000 2.792 119 D HA -0.202 4.440 4.640 0.003 0.000 0.231 119 D C 1.122 177.357 176.300 -0.108 0.000 1.160 119 D CA 1.793 55.637 54.000 -0.259 0.000 0.697 119 D CB -1.187 39.290 40.800 -0.538 0.000 1.070 119 D HN 1.180 nan 8.370 nan 0.000 0.426 120 G N -0.343 108.454 108.800 -0.006 0.000 2.143 120 G HA2 -0.344 3.618 3.960 0.003 0.000 0.249 120 G HA3 -0.344 3.618 3.960 0.003 0.000 0.249 120 G C 0.192 175.112 174.900 0.034 0.000 0.981 120 G CA 0.605 45.715 45.100 0.017 0.000 0.665 120 G HN 0.577 nan 8.290 nan 0.000 0.528 121 K N 0.608 121.042 120.400 0.058 0.000 2.397 121 K HA 0.434 4.755 4.320 0.003 0.000 0.253 121 K C -0.611 176.090 176.600 0.169 0.000 0.932 121 K CA -0.894 55.442 56.287 0.082 0.000 0.795 121 K CB 1.108 33.629 32.500 0.035 0.000 1.159 121 K HN 0.024 nan 8.250 nan 0.000 0.424 122 D N 2.221 122.722 120.400 0.168 0.000 2.563 122 D HA -0.130 4.512 4.640 0.003 0.000 0.229 122 D C 0.104 176.586 176.300 0.304 0.000 1.159 122 D CA 0.829 54.963 54.000 0.224 0.000 0.869 122 D CB 0.314 41.217 40.800 0.172 0.000 1.203 122 D HN 0.497 nan 8.370 nan 0.000 0.478 123 Y N 1.159 121.585 120.300 0.210 0.000 2.846 123 Y HA 0.418 4.970 4.550 0.003 0.000 0.258 123 Y C -0.141 175.836 175.900 0.130 0.000 1.077 123 Y CA -0.094 58.117 58.100 0.186 0.000 1.270 123 Y CB 0.818 39.408 38.460 0.217 0.000 1.476 123 Y HN 0.432 nan 8.280 nan 0.000 0.460 124 I N 0.737 121.438 120.570 0.219 0.000 2.771 124 I HA 0.610 4.782 4.170 0.003 0.000 0.291 124 I C -2.083 174.320 176.117 0.476 0.000 1.527 124 I CA -0.770 60.611 61.300 0.135 0.000 1.024 124 I CB 1.837 39.719 38.000 -0.197 0.000 1.388 124 I HN 0.133 nan 8.210 nan 0.000 0.447 125 A N 6.154 129.286 122.820 0.519 0.000 2.486 125 A HA 0.705 5.027 4.320 0.003 0.000 0.300 125 A C -1.717 176.277 177.584 0.684 0.000 1.048 125 A CA -0.550 51.855 52.037 0.614 0.000 0.696 125 A CB 1.759 20.997 19.000 0.398 0.000 1.278 125 A HN 0.695 nan 8.150 nan 0.000 0.405 126 L N 1.860 123.432 121.223 0.581 0.000 2.410 126 L HA 0.268 4.609 4.340 0.003 0.000 0.273 126 L C 0.338 177.205 176.870 -0.006 0.000 1.152 126 L CA 0.435 55.256 54.840 -0.031 0.000 0.855 126 L CB -0.034 41.927 42.059 -0.163 0.000 1.129 126 L HN 0.814 nan 8.230 nan 0.000 0.463 127 N N 2.604 121.230 118.700 -0.122 0.000 2.347 127 N HA 0.053 4.794 4.740 0.003 0.000 0.253 127 N C 0.613 176.065 175.510 -0.097 0.000 1.274 127 N CA -0.204 52.813 53.050 -0.055 0.000 0.941 127 N CB 0.441 38.897 38.487 -0.052 0.000 1.200 127 N HN 0.754 nan 8.380 nan 0.000 0.514 128 E N 0.242 120.399 120.200 -0.071 0.000 2.118 128 E HA -0.240 4.112 4.350 0.003 0.000 0.195 128 E C 0.500 177.034 176.600 -0.111 0.000 0.992 128 E CA 1.532 57.871 56.400 -0.101 0.000 0.804 128 E CB -0.007 29.651 29.700 -0.069 0.000 0.741 128 E HN 0.641 nan 8.360 nan 0.000 0.458 129 D N -0.027 120.314 120.400 -0.099 0.000 2.392 129 D HA -0.145 4.497 4.640 0.003 0.000 0.228 129 D C 0.662 176.884 176.300 -0.129 0.000 1.003 129 D CA 0.291 54.233 54.000 -0.098 0.000 0.917 129 D CB -0.486 40.267 40.800 -0.080 0.000 0.890 129 D HN 0.294 nan 8.370 nan 0.000 0.532 130 L N -1.535 119.585 121.223 -0.172 0.000 3.851 130 L HA -0.320 4.021 4.340 0.003 0.000 0.438 130 L C 0.833 177.557 176.870 -0.243 0.000 1.171 130 L CA 0.544 55.253 54.840 -0.219 0.000 0.895 130 L CB -1.636 40.335 42.059 -0.147 0.000 1.800 130 L HN 0.241 nan 8.230 nan 0.000 0.960 131 R N -1.415 118.927 120.500 -0.263 0.000 2.612 131 R HA 0.174 4.516 4.340 0.003 0.000 0.260 131 R C 0.480 176.626 176.300 -0.257 0.000 0.943 131 R CA 0.706 56.676 56.100 -0.216 0.000 1.036 131 R CB 1.024 31.253 30.300 -0.117 0.000 1.520 131 R HN 0.477 nan 8.270 nan 0.000 0.563 132 S N -1.156 114.346 115.700 -0.329 0.000 2.632 132 S HA 0.612 5.084 4.470 0.003 0.000 0.289 132 S C -1.134 173.248 174.600 -0.363 0.000 1.115 132 S CA -0.962 57.089 58.200 -0.248 0.000 0.889 132 S CB 1.534 64.692 63.200 -0.071 0.000 1.116 132 S HN 0.172 nan 8.310 nan 0.000 0.486 133 W N 0.111 121.461 121.300 0.083 0.000 2.758 133 W HA 0.677 5.339 4.660 0.003 0.000 0.355 133 W C -0.416 176.139 176.519 0.060 0.000 1.223 133 W CA -0.709 56.699 57.345 0.104 0.000 1.182 133 W CB 1.559 31.102 29.460 0.137 0.000 1.464 133 W HN 0.604 nan 8.180 nan 0.000 0.630 134 T N 1.679 116.451 114.554 0.364 0.000 3.089 134 T HA 0.524 4.876 4.350 0.003 0.000 0.340 134 T C -0.592 174.176 174.700 0.113 0.000 1.008 134 T CA -0.558 61.654 62.100 0.186 0.000 1.096 134 T CB 0.441 69.405 68.868 0.160 0.000 1.024 134 T HN 0.527 nan 8.240 nan 0.000 0.477 135 A N 1.957 124.785 122.820 0.013 0.000 2.366 135 A HA 0.719 5.041 4.320 0.003 0.000 0.272 135 A C 1.461 178.989 177.584 -0.092 0.000 1.135 135 A CA -0.279 51.679 52.037 -0.131 0.000 0.804 135 A CB 0.260 19.135 19.000 -0.209 0.000 1.064 135 A HN 0.966 nan 8.150 nan 0.000 0.499 136 A N 2.242 124.994 122.820 -0.113 0.000 2.119 136 A HA 0.335 4.657 4.320 0.003 0.000 0.216 136 A C 0.597 178.165 177.584 -0.027 0.000 1.152 136 A CA 1.561 53.582 52.037 -0.026 0.000 0.708 136 A CB -0.452 18.569 19.000 0.035 0.000 0.805 136 A HN 1.035 nan 8.150 nan 0.000 0.460 137 D N -5.630 114.714 120.400 -0.094 0.000 2.792 137 D HA 0.185 4.827 4.640 0.003 0.000 0.335 137 D C 0.608 176.827 176.300 -0.134 0.000 1.353 137 D CA 0.176 54.143 54.000 -0.054 0.000 0.839 137 D CB -0.286 40.552 40.800 0.063 0.000 1.396 137 D HN -0.062 nan 8.370 nan 0.000 0.479 138 T N -2.624 111.869 114.554 -0.103 0.000 2.803 138 T HA -0.105 4.247 4.350 0.003 0.000 0.269 138 T C 1.895 176.423 174.700 -0.287 0.000 1.052 138 T CA 1.614 63.616 62.100 -0.163 0.000 1.136 138 T CB -0.739 68.060 68.868 -0.114 0.000 0.864 138 T HN 0.609 nan 8.240 nan 0.000 0.467 139 A N 2.129 124.753 122.820 -0.327 0.000 1.855 139 A HA 0.405 4.727 4.320 0.003 0.000 0.215 139 A C 2.863 180.091 177.584 -0.594 0.000 1.191 139 A CA 1.689 53.400 52.037 -0.543 0.000 0.613 139 A CB -1.463 17.156 19.000 -0.635 0.000 0.829 139 A HN 0.705 nan 8.150 nan 0.000 0.442 140 A N -0.693 121.744 122.820 -0.638 0.000 2.024 140 A HA -0.233 4.088 4.320 0.003 0.000 0.220 140 A C 2.064 179.256 177.584 -0.653 0.000 1.164 140 A CA 1.738 53.158 52.037 -1.029 0.000 0.643 140 A CB -0.595 17.696 19.000 -1.181 0.000 0.806 140 A HN 0.692 nan 8.150 nan 0.000 0.451 141 Q N -1.094 118.431 119.800 -0.459 0.000 2.124 141 Q HA -0.152 4.189 4.340 0.003 0.000 0.202 141 Q C 1.859 177.634 176.000 -0.376 0.000 0.977 141 Q CA 1.392 56.992 55.803 -0.338 0.000 0.850 141 Q CB -0.305 28.291 28.738 -0.236 0.000 0.901 141 Q HN 0.656 nan 8.270 nan 0.000 0.429 142 I N 0.206 120.493 120.570 -0.471 0.000 2.179 142 I HA -0.268 3.904 4.170 0.003 0.000 0.242 142 I C 2.228 178.051 176.117 -0.490 0.000 1.088 142 I CA 1.492 62.512 61.300 -0.467 0.000 1.357 142 I CB -0.560 37.048 38.000 -0.654 0.000 1.051 142 I HN 0.150 nan 8.210 nan 0.000 0.409 143 T N -0.227 113.944 114.554 -0.639 0.000 2.580 143 T HA -0.336 4.016 4.350 0.003 0.000 0.265 143 T C 1.847 176.022 174.700 -0.876 0.000 1.063 143 T CA 1.938 63.539 62.100 -0.831 0.000 1.170 143 T CB -0.426 67.828 68.868 -1.023 0.000 0.863 143 T HN 0.429 nan 8.240 nan 0.000 0.418 144 Q N 0.737 120.084 119.800 -0.756 0.000 2.103 144 Q HA -0.274 4.067 4.340 0.003 0.000 0.213 144 Q C 2.469 178.331 176.000 -0.229 0.000 1.008 144 Q CA 1.849 57.360 55.803 -0.487 0.000 0.879 144 Q CB -0.123 28.447 28.738 -0.281 0.000 0.946 144 Q HN 0.451 nan 8.270 nan 0.000 0.413 145 R N -0.026 120.351 120.500 -0.204 0.000 2.091 145 R HA -0.141 4.201 4.340 0.003 0.000 0.238 145 R C 2.448 178.709 176.300 -0.065 0.000 1.136 145 R CA 1.762 57.802 56.100 -0.099 0.000 0.959 145 R CB -0.185 30.050 30.300 -0.110 0.000 0.856 145 R HN 0.267 nan 8.270 nan 0.000 0.437 146 K N -0.463 119.857 120.400 -0.134 0.000 2.026 146 K HA -0.160 4.161 4.320 0.003 0.000 0.208 146 K C 1.761 178.427 176.600 0.110 0.000 1.048 146 K CA 1.231 57.489 56.287 -0.049 0.000 0.929 146 K CB -0.081 32.350 32.500 -0.115 0.000 0.713 146 K HN 0.218 nan 8.250 nan 0.000 0.439 147 W N 1.845 123.051 121.300 -0.156 0.000 2.611 147 W HA -0.054 4.608 4.660 0.003 0.000 0.251 147 W C 1.249 177.787 176.519 0.032 0.000 1.265 147 W CA 0.625 57.894 57.345 -0.128 0.000 1.295 147 W CB -0.277 28.952 29.460 -0.385 0.000 1.129 147 W HN 0.243 nan 8.180 nan 0.000 0.630 148 E N -0.894 119.453 120.200 0.246 0.000 2.340 148 E HA 0.075 4.427 4.350 0.003 0.000 0.194 148 E C 2.122 178.804 176.600 0.138 0.000 0.996 148 E CA 0.660 57.192 56.400 0.220 0.000 0.869 148 E CB -0.041 29.770 29.700 0.186 0.000 0.835 148 E HN 0.070 nan 8.360 nan 0.000 0.493 149 A N 0.968 123.853 122.820 0.108 0.000 2.178 149 A HA 0.254 4.576 4.320 0.003 0.000 0.211 149 A C 1.983 179.611 177.584 0.074 0.000 1.157 149 A CA 0.836 52.916 52.037 0.072 0.000 0.780 149 A CB 0.097 19.126 19.000 0.048 0.000 0.828 149 A HN 0.192 nan 8.150 nan 0.000 0.476 150 A N -1.105 121.776 122.820 0.102 0.000 2.430 150 A HA 0.395 4.716 4.320 0.003 0.000 0.243 150 A C 0.961 178.585 177.584 0.067 0.000 1.254 150 A CA -0.119 51.964 52.037 0.077 0.000 0.914 150 A CB -0.131 18.923 19.000 0.091 0.000 0.998 150 A HN 0.343 nan 8.150 nan 0.000 0.515 151 R N -0.533 120.025 120.500 0.096 0.000 3.516 151 R HA -0.248 4.094 4.340 0.003 0.000 0.271 151 R C 0.864 177.213 176.300 0.082 0.000 1.098 151 R CA 0.917 57.072 56.100 0.091 0.000 0.732 151 R CB -1.648 28.683 30.300 0.051 0.000 1.152 151 R HN 0.728 nan 8.270 nan 0.000 0.455 152 E N 0.993 121.257 120.200 0.107 0.000 2.058 152 E HA -0.154 4.198 4.350 0.003 0.000 0.194 152 E C 1.940 178.623 176.600 0.138 0.000 0.997 152 E CA 1.944 58.351 56.400 0.013 0.000 0.801 152 E CB -0.146 29.409 29.700 -0.242 0.000 0.746 152 E HN 0.499 nan 8.360 nan 0.000 0.450 153 A N 0.729 123.742 122.820 0.322 0.000 1.948 153 A HA -0.291 4.031 4.320 0.003 0.000 0.220 153 A C 2.220 179.795 177.584 -0.014 0.000 1.177 153 A CA 1.926 54.013 52.037 0.083 0.000 0.636 153 A CB -0.757 18.165 19.000 -0.130 0.000 0.815 153 A HN 0.482 nan 8.150 nan 0.000 0.449 154 E N -0.758 119.452 120.200 0.017 0.000 2.023 154 E HA -0.290 4.062 4.350 0.003 0.000 0.196 154 E C 2.262 178.859 176.600 -0.005 0.000 1.003 154 E CA 1.552 57.950 56.400 -0.003 0.000 0.809 154 E CB -0.200 29.506 29.700 0.010 0.000 0.755 154 E HN 0.770 nan 8.360 nan 0.000 0.449 155 Q N -0.232 119.566 119.800 -0.003 0.000 2.170 155 Q HA -0.170 4.171 4.340 0.003 0.000 0.203 155 Q C 2.115 178.114 176.000 -0.002 0.000 0.976 155 Q CA 1.054 56.850 55.803 -0.011 0.000 0.858 155 Q CB 0.163 28.879 28.738 -0.036 0.000 0.907 155 Q HN 0.077 nan 8.270 nan 0.000 0.433 156 R N -0.082 120.413 120.500 -0.009 0.000 2.093 156 R HA -0.051 4.290 4.340 0.003 0.000 0.224 156 R C 2.158 178.484 176.300 0.044 0.000 1.101 156 R CA 1.049 57.153 56.100 0.008 0.000 0.979 156 R CB -0.568 29.743 30.300 0.018 0.000 0.877 156 R HN 0.293 nan 8.270 nan 0.000 0.441 157 R N 0.805 121.302 120.500 -0.005 0.000 2.081 157 R HA -0.090 4.252 4.340 0.003 0.000 0.235 157 R C 2.071 178.375 176.300 0.006 0.000 1.131 157 R CA 1.469 57.559 56.100 -0.018 0.000 0.960 157 R CB -0.211 30.059 30.300 -0.050 0.000 0.856 157 R HN 0.177 nan 8.270 nan 0.000 0.436 158 A N 0.675 123.504 122.820 0.015 0.000 1.837 158 A HA -0.298 4.024 4.320 0.003 0.000 0.216 158 A C 2.010 179.612 177.584 0.030 0.000 1.210 158 A CA 1.759 53.807 52.037 0.019 0.000 0.632 158 A CB -1.474 17.542 19.000 0.027 0.000 0.843 158 A HN 0.631 nan 8.150 nan 0.000 0.448 159 Y N 0.622 120.904 120.300 -0.029 0.000 2.096 159 Y HA -0.304 4.248 4.550 0.003 0.000 0.278 159 Y C 2.001 177.918 175.900 0.029 0.000 1.192 159 Y CA 2.270 60.361 58.100 -0.016 0.000 1.143 159 Y CB -0.466 37.943 38.460 -0.084 0.000 0.963 159 Y HN 0.270 nan 8.280 nan 0.000 0.505 160 L N -0.032 121.191 121.223 0.000 0.000 1.948 160 L HA -0.228 4.114 4.340 0.003 0.000 0.212 160 L C 2.494 179.312 176.870 -0.087 0.000 1.074 160 L CA 2.044 56.867 54.840 -0.029 0.000 0.753 160 L CB -0.766 41.345 42.059 0.086 0.000 0.888 160 L HN 0.212 nan 8.230 nan 0.000 0.432 161 E N -0.042 120.127 120.200 -0.050 0.000 2.160 161 E HA -0.141 4.211 4.350 0.003 0.000 0.195 161 E C 1.724 178.288 176.600 -0.061 0.000 0.991 161 E CA 0.907 57.279 56.400 -0.048 0.000 0.810 161 E CB -0.193 29.485 29.700 -0.037 0.000 0.742 161 E HN 0.606 nan 8.360 nan 0.000 0.466 162 G N 0.665 109.415 108.800 -0.082 0.000 2.722 162 G HA2 -0.167 3.795 3.960 0.003 0.000 0.201 162 G HA3 -0.167 3.795 3.960 0.003 0.000 0.201 162 G C 1.377 176.217 174.900 -0.099 0.000 1.926 162 G CA 0.616 45.672 45.100 -0.073 0.000 0.872 162 G HN 0.246 nan 8.290 nan 0.000 0.581 163 T N -0.863 113.625 114.554 -0.109 0.000 2.778 163 T HA -0.247 4.105 4.350 0.003 0.000 0.269 163 T C 2.309 176.948 174.700 -0.102 0.000 1.050 163 T CA 2.305 64.390 62.100 -0.024 0.000 1.137 163 T CB -0.881 68.021 68.868 0.056 0.000 0.860 163 T HN 0.333 nan 8.240 nan 0.000 0.468 164 c N 0.330 118.630 118.600 -0.500 0.000 2.418 164 c HA -0.030 4.541 4.570 0.003 0.000 0.280 164 c C 2.753 176.855 174.090 0.019 0.000 1.223 164 c CA 1.057 57.215 56.329 -0.284 0.000 1.736 164 c CB -1.340 40.992 42.510 -0.298 0.000 2.056 164 c HN 0.519 nan 8.230 nan 0.000 0.459 165 V N 1.341 121.243 119.914 -0.020 0.000 2.252 165 V HA -0.259 3.862 4.120 0.003 0.000 0.249 165 V C 2.387 178.479 176.094 -0.002 0.000 1.056 165 V CA 2.599 64.907 62.300 0.013 0.000 1.022 165 V CB -1.025 30.791 31.823 -0.012 0.000 0.641 165 V HN 0.632 nan 8.190 nan 0.000 0.445 166 E N -1.034 119.148 120.200 -0.030 0.000 2.021 166 E HA -0.300 4.052 4.350 0.003 0.000 0.200 166 E C 2.019 178.517 176.600 -0.170 0.000 1.015 166 E CA 2.136 58.471 56.400 -0.108 0.000 0.824 166 E CB -0.359 29.269 29.700 -0.121 0.000 0.762 166 E HN 0.705 nan 8.360 nan 0.000 0.454 167 W N 0.976 122.166 121.300 -0.185 0.000 2.350 167 W HA -0.139 4.522 4.660 0.003 0.000 0.289 167 W C 2.266 178.512 176.519 -0.455 0.000 1.215 167 W CA 0.542 57.672 57.345 -0.359 0.000 1.236 167 W CB -0.389 28.921 29.460 -0.251 0.000 1.130 167 W HN 0.163 nan 8.180 nan 0.000 0.541 168 L N 0.983 122.254 121.223 0.080 0.000 2.017 168 L HA -0.119 4.223 4.340 0.003 0.000 0.208 168 L C 2.316 179.178 176.870 -0.013 0.000 1.073 168 L CA 1.920 56.846 54.840 0.143 0.000 0.745 168 L CB -0.912 41.253 42.059 0.177 0.000 0.894 168 L HN -0.085 nan 8.230 nan 0.000 0.432 169 R N -0.667 119.785 120.500 -0.080 0.000 2.105 169 R HA -0.186 4.156 4.340 0.003 0.000 0.239 169 R C 2.499 178.678 176.300 -0.201 0.000 1.135 169 R CA 1.640 57.661 56.100 -0.132 0.000 0.967 169 R CB -0.335 29.892 30.300 -0.123 0.000 0.861 169 R HN 0.438 nan 8.270 nan 0.000 0.442 170 R N -0.150 120.168 120.500 -0.304 0.000 2.073 170 R HA -0.176 4.165 4.340 0.003 0.000 0.234 170 R C 1.766 177.931 176.300 -0.225 0.000 1.134 170 R CA 1.610 57.492 56.100 -0.365 0.000 0.952 170 R CB -0.242 29.671 30.300 -0.644 0.000 0.850 170 R HN 0.172 nan 8.270 nan 0.000 0.433 171 Y N 0.903 121.143 120.300 -0.100 0.000 2.181 171 Y HA -0.145 4.407 4.550 0.003 0.000 0.288 171 Y C 2.180 177.797 175.900 -0.472 0.000 1.146 171 Y CA 0.909 58.889 58.100 -0.201 0.000 1.164 171 Y CB -0.684 37.678 38.460 -0.164 0.000 0.982 171 Y HN 0.040 nan 8.280 nan 0.000 0.515 172 L N -0.253 120.832 121.223 -0.231 0.000 2.129 172 L HA -0.261 4.081 4.340 0.003 0.000 0.212 172 L C 2.473 179.168 176.870 -0.292 0.000 1.087 172 L CA 1.726 56.363 54.840 -0.339 0.000 0.757 172 L CB -0.310 41.559 42.059 -0.317 0.000 0.896 172 L HN 0.198 nan 8.230 nan 0.000 0.434 173 E N 0.395 120.467 120.200 -0.212 0.000 2.014 173 E HA -0.158 4.194 4.350 0.003 0.000 0.190 173 E C 1.870 178.391 176.600 -0.131 0.000 0.980 173 E CA 1.289 57.595 56.400 -0.158 0.000 0.807 173 E CB -0.107 29.511 29.700 -0.137 0.000 0.770 173 E HN 0.293 nan 8.360 nan 0.000 0.451 174 N N -0.129 118.517 118.700 -0.090 0.000 2.272 174 N HA -0.107 4.634 4.740 0.003 0.000 0.185 174 N C 1.474 176.972 175.510 -0.021 0.000 1.014 174 N CA 1.348 54.396 53.050 -0.003 0.000 0.870 174 N CB -0.358 38.198 38.487 0.116 0.000 0.975 174 N HN 0.334 nan 8.380 nan 0.000 0.433 175 G N 0.366 109.011 108.800 -0.259 0.000 3.020 175 G HA2 -0.064 3.897 3.960 0.003 0.000 0.217 175 G HA3 -0.064 3.897 3.960 0.003 0.000 0.217 175 G C 1.212 175.922 174.900 -0.315 0.000 1.144 175 G CA -0.090 44.723 45.100 -0.478 0.000 0.760 175 G HN 0.194 nan 8.290 nan 0.000 0.548 176 K N 0.658 120.914 120.400 -0.240 0.000 2.195 176 K HA -0.366 3.955 4.320 0.003 0.000 0.216 176 K C 2.002 178.547 176.600 -0.091 0.000 1.039 176 K CA 2.269 58.464 56.287 -0.154 0.000 0.940 176 K CB -0.152 32.286 32.500 -0.102 0.000 0.778 176 K HN 0.257 nan 8.250 nan 0.000 0.475 177 E N -0.413 119.753 120.200 -0.058 0.000 2.160 177 E HA -0.143 4.209 4.350 0.003 0.000 0.195 177 E C 1.813 178.408 176.600 -0.008 0.000 0.991 177 E CA 2.135 58.527 56.400 -0.015 0.000 0.810 177 E CB -0.064 29.643 29.700 0.011 0.000 0.742 177 E HN 0.740 nan 8.360 nan 0.000 0.466 178 T N -3.117 111.419 114.554 -0.030 0.000 3.114 178 T HA 0.148 4.500 4.350 0.003 0.000 0.240 178 T C 2.043 176.719 174.700 -0.041 0.000 0.983 178 T CA 0.136 62.218 62.100 -0.030 0.000 1.151 178 T CB -0.609 68.262 68.868 0.005 0.000 0.974 178 T HN 0.057 nan 8.240 nan 0.000 0.442 179 L N 0.945 122.119 121.223 -0.082 0.000 2.013 179 L HA -0.124 4.217 4.340 0.003 0.000 0.212 179 L C 2.624 179.558 176.870 0.108 0.000 1.073 179 L CA 1.754 56.585 54.840 -0.016 0.000 0.753 179 L CB -0.665 41.248 42.059 -0.243 0.000 0.890 179 L HN 0.376 nan 8.230 nan 0.000 0.432 180 Q N -0.664 119.153 119.800 0.028 0.000 2.280 180 Q HA 0.078 4.419 4.340 0.003 0.000 0.202 180 Q C 0.238 176.317 176.000 0.132 0.000 0.903 180 Q CA -0.054 55.810 55.803 0.103 0.000 0.948 180 Q CB 0.406 29.146 28.738 0.002 0.000 1.058 180 Q HN 0.219 nan 8.270 nan 0.000 0.493 181 R N 0.490 121.073 120.500 0.139 0.000 2.451 181 R HA 0.553 4.894 4.340 0.003 0.000 0.307 181 R C -1.291 175.147 176.300 0.230 0.000 0.965 181 R CA -0.268 55.920 56.100 0.146 0.000 0.865 181 R CB 1.101 31.456 30.300 0.091 0.000 1.174 181 R HN 0.066 nan 8.270 nan 0.000 0.455 182 A N 2.911 125.890 122.820 0.265 0.000 2.302 182 A HA 0.387 4.709 4.320 0.003 0.000 0.285 182 A C -0.636 177.169 177.584 0.368 0.000 1.105 182 A CA -0.369 51.895 52.037 0.379 0.000 0.816 182 A CB 1.064 20.233 19.000 0.283 0.000 1.067 182 A HN 0.647 nan 8.150 nan 0.000 0.489 183 E N 1.373 121.853 120.200 0.468 0.000 2.191 183 E HA 0.264 4.616 4.350 0.003 0.000 0.263 183 E C -0.467 176.364 176.600 0.384 0.000 0.881 183 E CA -0.528 56.085 56.400 0.355 0.000 0.757 183 E CB 0.496 30.340 29.700 0.241 0.000 1.147 183 E HN 0.758 nan 8.360 nan 0.000 0.414 184 H N 3.509 122.743 119.070 0.273 0.000 2.771 184 H HA 0.349 4.906 4.556 0.003 0.000 0.364 184 H C -2.306 173.114 175.328 0.153 0.000 1.133 184 H CA -1.852 54.341 56.048 0.241 0.000 1.423 184 H CB -0.126 29.748 29.762 0.185 0.000 1.425 184 H HN 0.213 nan 8.280 nan 0.000 0.606 185 P HA 0.162 nan 4.420 nan 0.000 0.275 185 P C -0.730 176.610 177.300 0.068 0.000 1.227 185 P CA -0.461 62.693 63.100 0.089 0.000 0.781 185 P CB 1.093 32.814 31.700 0.036 0.000 0.906 186 K N 1.529 121.976 120.400 0.078 0.000 2.227 186 K HA 0.453 4.775 4.320 0.003 0.000 0.280 186 K C 0.393 177.117 176.600 0.207 0.000 1.041 186 K CA -0.070 56.274 56.287 0.095 0.000 0.905 186 K CB 0.645 33.171 32.500 0.044 0.000 1.068 186 K HN 0.503 nan 8.250 nan 0.000 0.470 187 T N 0.332 115.019 114.554 0.221 0.000 2.916 187 T HA 0.640 4.991 4.350 0.003 0.000 0.292 187 T C -0.844 174.077 174.700 0.368 0.000 1.055 187 T CA -0.905 61.373 62.100 0.296 0.000 1.009 187 T CB 1.416 70.394 68.868 0.184 0.000 1.118 187 T HN 0.762 nan 8.240 nan 0.000 0.497 188 H N -1.229 117.969 119.070 0.214 0.000 3.003 188 H HA 0.615 5.173 4.556 0.003 0.000 0.327 188 H C -2.276 173.256 175.328 0.340 0.000 1.353 188 H CA -1.002 55.173 56.048 0.212 0.000 1.142 188 H CB 0.960 30.808 29.762 0.142 0.000 1.864 188 H HN 0.607 nan 8.280 nan 0.000 0.529 189 V N 2.229 122.305 119.914 0.270 0.000 2.444 189 V HA 0.396 4.518 4.120 0.003 0.000 0.294 189 V C 0.295 176.647 176.094 0.431 0.000 1.022 189 V CA -0.226 62.277 62.300 0.338 0.000 0.850 189 V CB 1.477 33.569 31.823 0.448 0.000 0.992 189 V HN 1.032 nan 8.190 nan 0.000 0.426 190 T N 0.766 115.459 114.554 0.232 0.000 2.929 190 T HA 0.517 4.869 4.350 0.003 0.000 0.284 190 T C -0.540 173.903 174.700 -0.428 0.000 1.014 190 T CA -0.582 61.513 62.100 -0.008 0.000 1.051 190 T CB 1.623 70.456 68.868 -0.059 0.000 1.028 190 T HN 0.727 nan 8.240 nan 0.000 0.485 191 H N 1.879 120.320 119.070 -1.049 0.000 2.800 191 H HA 0.287 4.845 4.556 0.002 0.000 0.322 191 H C -1.280 173.531 175.328 -0.863 0.000 0.979 191 H CA -0.571 54.742 56.048 -1.226 0.000 1.277 191 H CB 0.664 29.014 29.762 -2.352 0.000 1.484 191 H HN 0.707 nan 8.280 nan 0.000 0.512 192 H N 5.434 124.066 119.070 -0.729 0.000 2.658 192 H HA 0.262 4.819 4.556 0.002 0.000 0.337 192 H C -2.537 172.476 175.328 -0.525 0.000 1.009 192 H CA -2.192 53.564 56.048 -0.488 0.000 1.231 192 H CB 1.897 31.483 29.762 -0.295 0.000 1.508 192 H HN 0.493 nan 8.280 nan 0.000 0.517 193 P HA -0.036 nan 4.420 nan 0.000 0.268 193 P C 0.802 177.999 177.300 -0.171 0.000 1.204 193 P CA 0.113 63.081 63.100 -0.219 0.000 0.768 193 P CB 1.383 33.024 31.700 -0.098 0.000 0.842 194 V N 1.708 121.508 119.914 -0.190 0.000 2.922 194 V HA 0.017 4.139 4.120 0.003 0.000 0.242 194 V C 1.111 177.127 176.094 -0.131 0.000 1.094 194 V CA 1.942 64.144 62.300 -0.163 0.000 1.106 194 V CB 0.208 31.915 31.823 -0.194 0.000 0.799 194 V HN 0.763 nan 8.190 nan 0.000 0.474 195 S N -1.357 114.257 115.700 -0.144 0.000 3.341 195 S HA 0.295 4.767 4.470 0.003 0.000 0.326 195 S C 0.092 174.670 174.600 -0.037 0.000 1.178 195 S CA 0.005 58.155 58.200 -0.083 0.000 1.002 195 S CB 1.080 64.216 63.200 -0.105 0.000 1.385 195 S HN 0.094 nan 8.310 nan 0.000 0.710 196 D N 0.694 121.139 120.400 0.075 0.000 2.271 196 D HA 0.117 4.759 4.640 0.003 0.000 0.206 196 D C 1.150 177.530 176.300 0.133 0.000 0.967 196 D CA 1.165 55.227 54.000 0.104 0.000 0.867 196 D CB -0.082 40.792 40.800 0.124 0.000 0.960 196 D HN 0.716 nan 8.370 nan 0.000 0.509 197 H N -1.155 117.903 119.070 -0.021 0.000 2.674 197 H HA 0.447 5.005 4.556 0.004 0.000 0.274 197 H C -0.182 175.126 175.328 -0.034 0.000 1.121 197 H CA -0.164 55.873 56.048 -0.018 0.000 1.132 197 H CB 0.263 30.016 29.762 -0.016 0.000 1.606 197 H HN 0.024 nan 8.280 nan 0.000 0.558 198 E N 0.329 120.304 120.200 -0.376 0.000 2.446 198 E HA 0.781 5.132 4.350 0.003 0.000 0.276 198 E C -1.333 175.109 176.600 -0.263 0.000 0.969 198 E CA -1.217 54.979 56.400 -0.340 0.000 0.800 198 E CB 2.819 32.246 29.700 -0.454 0.000 1.341 198 E HN 0.319 nan 8.360 nan 0.000 0.460 199 A N 0.563 123.210 122.820 -0.290 0.000 2.604 199 A HA 0.606 4.928 4.320 0.003 0.000 0.295 199 A C -1.166 176.164 177.584 -0.424 0.000 1.067 199 A CA -0.654 51.158 52.037 -0.375 0.000 0.683 199 A CB 1.900 20.642 19.000 -0.429 0.000 1.281 199 A HN 0.361 nan 8.150 nan 0.000 0.407 200 T N 1.891 116.170 114.554 -0.458 0.000 2.795 200 T HA 0.589 4.941 4.350 0.003 0.000 0.282 200 T C -0.478 173.924 174.700 -0.497 0.000 0.980 200 T CA -0.055 61.796 62.100 -0.415 0.000 1.012 200 T CB 0.349 69.047 68.868 -0.282 0.000 0.936 200 T HN 0.422 nan 8.240 nan 0.000 0.457 201 L N 3.601 124.522 121.223 -0.503 0.000 2.298 201 L HA 0.573 4.915 4.340 0.003 0.000 0.284 201 L C 0.282 177.013 176.870 -0.232 0.000 1.013 201 L CA -0.709 53.877 54.840 -0.423 0.000 0.824 201 L CB 1.468 43.127 42.059 -0.666 0.000 1.221 201 L HN 0.378 nan 8.230 nan 0.000 0.418 202 R N 2.596 123.070 120.500 -0.043 0.000 2.494 202 R HA 0.464 4.806 4.340 0.003 0.000 0.305 202 R C -1.273 175.127 176.300 0.167 0.000 0.959 202 R CA -0.452 55.644 56.100 -0.006 0.000 0.864 202 R CB 1.826 31.910 30.300 -0.360 0.000 1.159 202 R HN 0.681 nan 8.270 nan 0.000 0.446 203 c N 6.255 125.003 118.600 0.246 0.000 2.273 203 c HA 0.537 5.109 4.570 0.003 0.000 0.328 203 c C -0.933 173.124 174.090 -0.057 0.000 1.275 203 c CA -0.648 55.736 56.329 0.090 0.000 1.704 203 c CB -0.539 41.883 42.510 -0.146 0.000 2.326 203 c HN 0.855 nan 8.230 nan 0.000 0.517 204 W N 4.061 125.346 121.300 -0.025 0.000 2.551 204 W HA 0.608 5.270 4.660 0.002 0.000 0.330 204 W C -0.036 176.565 176.519 0.136 0.000 1.063 204 W CA -0.497 56.883 57.345 0.057 0.000 1.222 204 W CB 1.458 30.840 29.460 -0.130 0.000 1.349 204 W HN 0.876 nan 8.180 nan 0.000 0.536 205 A N 4.569 127.682 122.820 0.488 0.000 2.545 205 A HA 0.723 5.045 4.320 0.003 0.000 0.300 205 A C -1.311 176.623 177.584 0.583 0.000 1.252 205 A CA -0.526 51.753 52.037 0.404 0.000 0.753 205 A CB 0.109 19.226 19.000 0.195 0.000 1.144 205 A HN 0.660 nan 8.150 nan 0.000 0.457 206 L N 1.100 122.597 121.223 0.457 0.000 2.330 206 L HA 0.709 5.050 4.340 0.003 0.000 0.271 206 L C 1.398 178.378 176.870 0.183 0.000 1.013 206 L CA -0.210 54.823 54.840 0.321 0.000 0.816 206 L CB 1.749 43.951 42.059 0.239 0.000 1.287 206 L HN 1.067 nan 8.230 nan 0.000 0.435 207 G N 1.654 110.469 108.800 0.026 0.000 2.212 207 G HA2 -0.324 3.638 3.960 0.003 0.000 0.267 207 G HA3 -0.324 3.638 3.960 0.003 0.000 0.267 207 G C -0.011 174.880 174.900 -0.016 0.000 1.002 207 G CA 0.746 45.819 45.100 -0.044 0.000 0.729 207 G HN 0.569 nan 8.290 nan 0.000 0.517 208 F N -1.418 118.552 119.950 0.034 0.000 2.378 208 F HA 0.813 5.341 4.527 0.003 0.000 0.319 208 F C -0.017 175.928 175.800 0.242 0.000 1.155 208 F CA -2.172 55.801 58.000 -0.044 0.000 1.157 208 F CB 0.745 39.480 39.000 -0.441 0.000 1.252 208 F HN 0.240 nan 8.300 nan 0.000 0.550 209 Y N 1.059 121.636 120.300 0.462 0.000 2.474 209 Y HA 0.435 4.987 4.550 0.003 0.000 0.326 209 Y C -3.015 173.266 175.900 0.636 0.000 1.160 209 Y CA -2.498 55.925 58.100 0.540 0.000 1.056 209 Y CB 1.741 40.407 38.460 0.343 0.000 1.330 209 Y HN 0.427 nan 8.280 nan 0.000 0.447 210 P HA 0.201 nan 4.420 nan 0.000 0.285 210 P C -0.107 177.180 177.300 -0.022 0.000 1.282 210 P CA 1.103 63.783 63.100 -0.700 0.000 0.778 210 P CB 0.634 32.055 31.700 -0.465 0.000 1.222 211 A N -0.937 121.654 122.820 -0.381 0.000 1.897 211 A HA -0.122 4.199 4.320 0.003 0.000 0.215 211 A C 1.051 178.635 177.584 -0.000 0.000 1.181 211 A CA 0.834 52.581 52.037 -0.482 0.000 0.620 211 A CB -1.251 17.073 19.000 -1.127 0.000 0.821 211 A HN 0.637 nan 8.150 nan 0.000 0.443 212 E N 0.029 120.179 120.200 -0.083 0.000 2.585 212 E HA 0.258 4.610 4.350 0.003 0.000 0.252 212 E C -0.604 175.986 176.600 -0.017 0.000 0.981 212 E CA 0.236 56.598 56.400 -0.063 0.000 0.943 212 E CB 0.010 29.652 29.700 -0.097 0.000 0.923 212 E HN 0.475 nan 8.360 nan 0.000 0.486 213 I N 2.819 123.337 120.570 -0.088 0.000 3.149 213 I HA 0.277 4.449 4.170 0.003 0.000 0.310 213 I C -1.441 174.593 176.117 -0.138 0.000 1.343 213 I CA -0.529 60.673 61.300 -0.164 0.000 0.955 213 I CB 2.669 40.330 38.000 -0.566 0.000 1.309 213 I HN 0.425 nan 8.210 nan 0.000 0.478 214 T N 5.339 119.817 114.554 -0.127 0.000 2.965 214 T HA 0.506 4.858 4.350 0.003 0.000 0.306 214 T C -0.827 173.823 174.700 -0.083 0.000 0.991 214 T CA -0.338 61.711 62.100 -0.086 0.000 1.001 214 T CB 0.831 69.667 68.868 -0.054 0.000 0.984 214 T HN 0.242 nan 8.240 nan 0.000 0.446 215 L N 2.662 123.837 121.223 -0.081 0.000 2.334 215 L HA 0.860 5.202 4.340 0.003 0.000 0.275 215 L C 0.357 177.199 176.870 -0.047 0.000 1.036 215 L CA -0.693 54.097 54.840 -0.083 0.000 0.807 215 L CB 1.856 43.870 42.059 -0.075 0.000 1.231 215 L HN 0.610 nan 8.230 nan 0.000 0.438 216 T N 0.861 115.372 114.554 -0.071 0.000 3.767 216 T HA 0.273 4.625 4.350 0.003 0.000 0.360 216 T C -1.547 173.167 174.700 0.024 0.000 1.181 216 T CA -0.487 61.620 62.100 0.012 0.000 1.110 216 T CB 0.378 69.257 68.868 0.019 0.000 1.201 216 T HN 0.417 nan 8.240 nan 0.000 0.474 217 W N 2.904 124.286 121.300 0.136 0.000 2.237 217 W HA 0.634 5.296 4.660 0.004 0.000 0.335 217 W C 0.674 177.301 176.519 0.181 0.000 1.230 217 W CA -0.267 57.197 57.345 0.199 0.000 1.253 217 W CB 0.957 30.545 29.460 0.213 0.000 1.129 217 W HN 0.566 nan 8.180 nan 0.000 0.590 218 Q N 1.769 121.902 119.800 0.554 0.000 2.289 218 Q HA 0.135 4.477 4.340 0.003 0.000 0.270 218 Q C -1.714 174.417 176.000 0.218 0.000 1.038 218 Q CA -0.975 55.005 55.803 0.294 0.000 0.812 218 Q CB 2.297 31.080 28.738 0.074 0.000 1.300 218 Q HN 0.528 nan 8.270 nan 0.000 0.427 219 W N 4.569 125.815 121.300 -0.089 0.000 2.283 219 W HA 0.256 4.917 4.660 0.002 0.000 0.317 219 W C -0.687 175.720 176.519 -0.187 0.000 1.042 219 W CA -0.157 56.946 57.345 -0.404 0.000 1.348 219 W CB 0.511 29.712 29.460 -0.431 0.000 1.216 219 W HN 0.655 nan 8.180 nan 0.000 0.404 220 D N 4.665 124.592 120.400 -0.788 0.000 2.904 220 D HA -0.149 4.493 4.640 0.003 0.000 0.231 220 D C 1.319 177.427 176.300 -0.321 0.000 1.185 220 D CA 2.227 55.826 54.000 -0.667 0.000 0.783 220 D CB -1.018 39.093 40.800 -1.148 0.000 0.961 220 D HN 1.009 nan 8.370 nan 0.000 0.409 221 G N 0.446 109.143 108.800 -0.172 0.000 2.186 221 G HA2 -0.389 3.572 3.960 0.003 0.000 0.266 221 G HA3 -0.389 3.572 3.960 0.003 0.000 0.266 221 G C 0.232 175.086 174.900 -0.075 0.000 0.982 221 G CA 0.802 45.834 45.100 -0.114 0.000 0.670 221 G HN 0.649 nan 8.290 nan 0.000 0.533 222 E N 1.323 121.511 120.200 -0.020 0.000 2.133 222 E HA 0.356 4.708 4.350 0.003 0.000 0.274 222 E C 0.279 176.937 176.600 0.097 0.000 0.930 222 E CA -0.685 55.754 56.400 0.065 0.000 0.770 222 E CB 0.612 30.421 29.700 0.181 0.000 1.104 222 E HN 0.435 nan 8.360 nan 0.000 0.403 223 D N 3.894 124.330 120.400 0.061 0.000 2.423 223 D HA -0.077 4.565 4.640 0.003 0.000 0.238 223 D C -0.161 176.221 176.300 0.136 0.000 1.142 223 D CA 0.015 54.066 54.000 0.085 0.000 0.884 223 D CB 1.163 41.988 40.800 0.041 0.000 1.199 223 D HN 0.423 nan 8.370 nan 0.000 0.438 224 Q N 1.949 121.861 119.800 0.188 0.000 2.182 224 Q HA 0.086 4.427 4.340 0.003 0.000 0.270 224 Q C 0.978 177.067 176.000 0.147 0.000 0.861 224 Q CA -0.191 55.724 55.803 0.186 0.000 1.098 224 Q CB 0.722 29.621 28.738 0.269 0.000 1.188 224 Q HN 0.577 nan 8.270 nan 0.000 0.464 225 T N 1.139 115.760 114.554 0.112 0.000 2.778 225 T HA -0.140 4.211 4.350 0.003 0.000 0.269 225 T C 1.366 176.103 174.700 0.062 0.000 1.050 225 T CA 1.306 63.456 62.100 0.084 0.000 1.137 225 T CB 0.157 69.058 68.868 0.054 0.000 0.860 225 T HN 0.217 nan 8.240 nan 0.000 0.468 226 Q N 0.678 120.510 119.800 0.053 0.000 2.322 226 Q HA 0.137 4.479 4.340 0.003 0.000 0.203 226 Q C 0.296 176.314 176.000 0.030 0.000 0.923 226 Q CA 0.513 56.336 55.803 0.033 0.000 0.949 226 Q CB 0.334 29.087 28.738 0.024 0.000 1.039 226 Q HN 0.413 nan 8.270 nan 0.000 0.496 227 D N -0.719 119.708 120.400 0.045 0.000 2.602 227 D HA 0.098 4.740 4.640 0.003 0.000 0.265 227 D C -0.650 175.669 176.300 0.031 0.000 1.454 227 D CA 0.113 54.129 54.000 0.028 0.000 0.795 227 D CB 0.991 41.806 40.800 0.026 0.000 1.140 227 D HN -0.130 nan 8.370 nan 0.000 0.486 228 T N 0.493 115.085 114.554 0.063 0.000 2.823 228 T HA 0.291 4.642 4.350 0.003 0.000 0.279 228 T C -0.144 174.603 174.700 0.078 0.000 0.998 228 T CA -0.468 61.688 62.100 0.094 0.000 0.994 228 T CB 2.560 71.539 68.868 0.186 0.000 0.960 228 T HN -0.124 nan 8.240 nan 0.000 0.448 229 E N 1.992 122.255 120.200 0.105 0.000 2.259 229 E HA 0.397 4.748 4.350 0.003 0.000 0.281 229 E C -1.247 175.379 176.600 0.042 0.000 1.027 229 E CA -0.575 55.881 56.400 0.094 0.000 0.838 229 E CB 0.651 30.474 29.700 0.206 0.000 1.066 229 E HN 0.237 nan 8.360 nan 0.000 0.401 230 L N 6.032 127.184 121.223 -0.119 0.000 2.442 230 L HA 0.193 4.535 4.340 0.003 0.000 0.261 230 L C -0.822 175.799 176.870 -0.416 0.000 1.000 230 L CA -0.722 53.976 54.840 -0.237 0.000 0.882 230 L CB 1.451 43.446 42.059 -0.108 0.000 1.207 230 L HN 0.323 nan 8.230 nan 0.000 0.443 231 V N 0.888 120.302 119.914 -0.834 0.000 2.763 231 V HA 0.236 4.358 4.120 0.003 0.000 0.306 231 V C 0.689 176.537 176.094 -0.410 0.000 1.059 231 V CA -0.663 61.196 62.300 -0.734 0.000 1.138 231 V CB 0.604 31.730 31.823 -1.161 0.000 0.940 231 V HN 0.843 nan 8.190 nan 0.000 0.489 232 E N 2.191 122.240 120.200 -0.252 0.000 2.437 232 E HA 0.045 4.397 4.350 0.003 0.000 0.263 232 E C -0.064 176.473 176.600 -0.106 0.000 1.030 232 E CA -0.164 56.149 56.400 -0.145 0.000 0.934 232 E CB 0.538 30.180 29.700 -0.097 0.000 0.943 232 E HN 0.893 nan 8.360 nan 0.000 0.444 233 T N 5.277 119.801 114.554 -0.050 0.000 2.817 233 T HA 0.083 4.435 4.350 0.003 0.000 0.295 233 T C 0.119 174.864 174.700 0.075 0.000 0.958 233 T CA 0.043 62.166 62.100 0.039 0.000 1.157 233 T CB 0.040 68.941 68.868 0.056 0.000 0.898 233 T HN 0.390 nan 8.240 nan 0.000 0.536 234 R N 3.986 124.565 120.500 0.132 0.000 2.732 234 R HA 0.599 4.941 4.340 0.003 0.000 0.278 234 R C -3.102 173.343 176.300 0.243 0.000 0.976 234 R CA -2.474 53.722 56.100 0.159 0.000 0.963 234 R CB 1.200 31.560 30.300 0.100 0.000 1.150 234 R HN 0.261 nan 8.270 nan 0.000 0.478 235 P HA 0.116 nan 4.420 nan 0.000 0.286 235 P C -0.263 176.982 177.300 -0.091 0.000 1.269 235 P CA -0.263 62.809 63.100 -0.046 0.000 0.787 235 P CB 1.763 33.443 31.700 -0.034 0.000 0.920 236 A N 2.894 125.602 122.820 -0.186 0.000 2.208 236 A HA 0.359 4.681 4.320 0.003 0.000 0.209 236 A C 1.660 179.183 177.584 -0.102 0.000 1.161 236 A CA 1.024 53.000 52.037 -0.101 0.000 0.782 236 A CB -1.126 17.812 19.000 -0.103 0.000 0.816 236 A HN 0.694 nan 8.150 nan 0.000 0.477 237 G N 0.550 109.264 108.800 -0.143 0.000 2.268 237 G HA2 -0.317 3.645 3.960 0.003 0.000 0.240 237 G HA3 -0.317 3.645 3.960 0.003 0.000 0.240 237 G C 0.465 175.299 174.900 -0.110 0.000 1.010 237 G CA 0.724 45.761 45.100 -0.106 0.000 0.618 237 G HN 0.852 nan 8.290 nan 0.000 0.516 238 D N 0.291 120.615 120.400 -0.127 0.000 2.427 238 D HA 0.451 5.092 4.640 0.003 0.000 0.224 238 D C 1.686 177.909 176.300 -0.128 0.000 1.157 238 D CA 0.607 54.544 54.000 -0.106 0.000 0.828 238 D CB -0.318 40.432 40.800 -0.084 0.000 0.974 238 D HN 1.634 nan 8.370 nan 0.000 0.498 239 G N -0.180 108.510 108.800 -0.183 0.000 2.258 239 G HA2 -0.275 3.687 3.960 0.003 0.000 0.233 239 G HA3 -0.275 3.687 3.960 0.003 0.000 0.233 239 G C 0.589 175.332 174.900 -0.261 0.000 1.006 239 G CA 0.416 45.408 45.100 -0.180 0.000 0.620 239 G HN 0.833 nan 8.290 nan 0.000 0.511 240 T N -1.373 112.996 114.554 -0.310 0.000 2.893 240 T HA 0.819 5.171 4.350 0.003 0.000 0.279 240 T C -0.070 174.186 174.700 -0.740 0.000 0.991 240 T CA -0.537 61.384 62.100 -0.300 0.000 0.950 240 T CB 1.968 70.759 68.868 -0.128 0.000 1.223 240 T HN 0.530 nan 8.240 nan 0.000 0.585 241 F N -0.375 119.316 119.950 -0.432 0.000 2.640 241 F HA 0.634 5.162 4.527 0.003 0.000 0.324 241 F C 0.109 175.408 175.800 -0.835 0.000 1.077 241 F CA -1.020 56.622 58.000 -0.598 0.000 0.965 241 F CB 2.209 40.831 39.000 -0.630 0.000 1.351 241 F HN 0.654 nan 8.300 nan 0.000 0.487 242 Q N 0.638 120.359 119.800 -0.131 0.000 2.495 242 Q HA 0.738 5.079 4.340 0.003 0.000 0.287 242 Q C -1.605 174.617 176.000 0.370 0.000 1.078 242 Q CA -1.395 54.513 55.803 0.174 0.000 0.793 242 Q CB 3.804 32.700 28.738 0.264 0.000 1.459 242 Q HN 0.580 nan 8.270 nan 0.000 0.422 243 K N 0.853 121.531 120.400 0.463 0.000 2.610 243 K HA 0.446 4.767 4.320 0.003 0.000 0.278 243 K C -2.091 174.609 176.600 0.167 0.000 0.964 243 K CA -0.597 55.819 56.287 0.215 0.000 0.859 243 K CB 1.928 34.557 32.500 0.215 0.000 1.434 243 K HN 0.808 nan 8.250 nan 0.000 0.410 244 W N 0.969 122.173 121.300 -0.160 0.000 3.118 244 W HA 0.816 5.478 4.660 0.003 0.000 0.328 244 W C -1.994 174.387 176.519 -0.230 0.000 1.239 244 W CA -1.064 56.045 57.345 -0.393 0.000 1.176 244 W CB 1.420 30.210 29.460 -1.115 0.000 1.433 244 W HN 0.693 nan 8.180 nan 0.000 0.562 245 A N 1.579 124.618 122.820 0.365 0.000 2.374 245 A HA 0.862 5.183 4.320 0.003 0.000 0.305 245 A C -1.269 176.686 177.584 0.617 0.000 1.053 245 A CA -0.460 51.831 52.037 0.423 0.000 0.726 245 A CB 1.260 20.418 19.000 0.264 0.000 1.229 245 A HN 1.268 nan 8.150 nan 0.000 0.431 246 A N 1.171 124.291 122.820 0.499 0.000 2.384 246 A HA 0.897 5.218 4.320 0.003 0.000 0.312 246 A C -1.133 176.403 177.584 -0.079 0.000 1.113 246 A CA -0.715 51.422 52.037 0.167 0.000 0.779 246 A CB 1.760 20.764 19.000 0.006 0.000 1.307 246 A HN 1.691 nan 8.150 nan 0.000 0.436 247 V N 1.100 120.750 119.914 -0.441 0.000 2.888 247 V HA 0.481 4.602 4.120 0.003 0.000 0.309 247 V C -1.022 174.774 176.094 -0.495 0.000 1.114 247 V CA -0.431 61.571 62.300 -0.496 0.000 0.940 247 V CB 2.306 33.640 31.823 -0.815 0.000 1.021 247 V HN 0.789 nan 8.190 nan 0.000 0.426 248 V N 6.130 125.834 119.914 -0.349 0.000 2.394 248 V HA 0.644 4.766 4.120 0.003 0.000 0.282 248 V C -0.144 175.734 176.094 -0.360 0.000 1.031 248 V CA -0.278 61.823 62.300 -0.331 0.000 0.881 248 V CB 1.549 33.237 31.823 -0.224 0.000 0.982 248 V HN 0.779 nan 8.190 nan 0.000 0.451 249 V N 3.488 123.154 119.914 -0.413 0.000 2.962 249 V HA 0.739 4.860 4.120 0.003 0.000 0.313 249 V C -2.929 173.040 176.094 -0.208 0.000 1.099 249 V CA -3.076 58.997 62.300 -0.379 0.000 0.971 249 V CB 2.140 33.513 31.823 -0.751 0.000 1.028 249 V HN 0.625 nan 8.190 nan 0.000 0.430 250 P HA 0.217 nan 4.420 nan 0.000 0.267 250 P C 0.007 177.311 177.300 0.006 0.000 1.209 250 P CA 0.472 63.559 63.100 -0.022 0.000 0.763 250 P CB 0.423 32.149 31.700 0.044 0.000 0.816 251 S N 2.876 118.573 115.700 -0.006 0.000 2.573 251 S HA 0.212 4.684 4.470 0.003 0.000 0.297 251 S C 1.715 176.363 174.600 0.080 0.000 1.280 251 S CA 1.149 59.371 58.200 0.036 0.000 1.061 251 S CB -0.476 62.748 63.200 0.040 0.000 0.812 251 S HN 0.923 nan 8.310 nan 0.000 0.500 252 G N 2.129 110.991 108.800 0.103 0.000 2.225 252 G HA2 -0.223 3.739 3.960 0.003 0.000 0.254 252 G HA3 -0.223 3.739 3.960 0.003 0.000 0.254 252 G C 0.358 175.347 174.900 0.148 0.000 0.988 252 G CA 0.162 45.331 45.100 0.115 0.000 0.625 252 G HN 0.630 nan 8.290 nan 0.000 0.527 253 E N 0.305 120.611 120.200 0.178 0.000 2.499 253 E HA 0.271 4.623 4.350 0.003 0.000 0.199 253 E C 1.730 178.554 176.600 0.373 0.000 1.016 253 E CA 0.253 56.819 56.400 0.276 0.000 0.933 253 E CB 0.282 30.181 29.700 0.332 0.000 1.050 253 E HN 0.614 nan 8.360 nan 0.000 0.462 254 E N 0.861 121.223 120.200 0.270 0.000 2.049 254 E HA -0.245 4.107 4.350 0.003 0.000 0.198 254 E C 1.714 178.555 176.600 0.402 0.000 1.007 254 E CA 1.519 58.102 56.400 0.304 0.000 0.809 254 E CB -0.116 29.760 29.700 0.293 0.000 0.749 254 E HN 0.204 nan 8.360 nan 0.000 0.450 255 Q N 0.198 120.174 119.800 0.293 0.000 2.325 255 Q HA -0.130 4.212 4.340 0.003 0.000 0.211 255 Q C 1.605 177.722 176.000 0.195 0.000 0.988 255 Q CA 1.166 57.102 55.803 0.221 0.000 0.887 255 Q CB -0.164 28.656 28.738 0.137 0.000 0.915 255 Q HN 0.094 nan 8.270 nan 0.000 0.440 256 R N -0.405 120.226 120.500 0.218 0.000 2.276 256 R HA 0.057 4.399 4.340 0.003 0.000 0.203 256 R C -0.139 176.110 176.300 -0.085 0.000 1.017 256 R CA 0.392 56.475 56.100 -0.028 0.000 1.010 256 R CB 0.035 30.272 30.300 -0.105 0.000 0.900 256 R HN 0.334 nan 8.270 nan 0.000 0.469 257 Y N 0.333 120.768 120.300 0.225 0.000 2.387 257 Y HA 0.335 4.886 4.550 0.002 0.000 0.330 257 Y C 0.849 177.038 175.900 0.481 0.000 1.133 257 Y CA -0.683 57.640 58.100 0.372 0.000 1.152 257 Y CB 1.804 40.466 38.460 0.337 0.000 1.215 257 Y HN -0.114 nan 8.280 nan 0.000 0.466 258 T N -1.381 113.588 114.554 0.691 0.000 2.932 258 T HA 0.459 4.811 4.350 0.003 0.000 0.318 258 T C -1.288 173.453 174.700 0.068 0.000 1.265 258 T CA -0.867 61.444 62.100 0.352 0.000 1.036 258 T CB 1.000 69.991 68.868 0.206 0.000 1.209 258 T HN 0.824 nan 8.240 nan 0.000 0.484 259 c N 2.186 120.517 118.600 -0.449 0.000 2.366 259 c HA 0.812 5.383 4.570 0.003 0.000 0.345 259 c C -0.926 172.923 174.090 -0.403 0.000 1.209 259 c CA -0.146 55.754 56.329 -0.714 0.000 2.050 259 c CB -0.400 41.469 42.510 -1.069 0.000 2.359 259 c HN 1.047 nan 8.230 nan 0.000 0.527 260 H N 2.452 121.356 119.070 -0.277 0.000 2.727 260 H HA 0.513 5.071 4.556 0.003 0.000 0.330 260 H C -0.528 174.720 175.328 -0.135 0.000 0.986 260 H CA -0.251 55.708 56.048 -0.149 0.000 1.251 260 H CB 1.489 31.196 29.762 -0.091 0.000 1.493 260 H HN 0.492 nan 8.280 nan 0.000 0.515 261 V N 3.842 123.720 119.914 -0.060 0.000 2.427 261 V HA 0.362 4.484 4.120 0.003 0.000 0.286 261 V C -0.129 175.956 176.094 -0.015 0.000 1.034 261 V CA -0.750 61.517 62.300 -0.054 0.000 0.893 261 V CB 1.535 33.322 31.823 -0.060 0.000 0.982 261 V HN 0.738 nan 8.190 nan 0.000 0.452 262 Q N 3.030 122.818 119.800 -0.020 0.000 2.320 262 Q HA 0.575 4.917 4.340 0.003 0.000 0.268 262 Q C -1.322 174.687 176.000 0.016 0.000 1.023 262 Q CA -0.525 55.278 55.803 0.000 0.000 0.744 262 Q CB 2.250 30.981 28.738 -0.011 0.000 1.246 262 Q HN 0.902 nan 8.270 nan 0.000 0.462 263 H N 0.245 119.271 119.070 -0.073 0.000 2.954 263 H HA 0.066 4.623 4.556 0.003 0.000 0.361 263 H C 0.436 175.759 175.328 -0.009 0.000 1.122 263 H CA -0.464 55.538 56.048 -0.076 0.000 1.217 263 H CB 1.405 31.105 29.762 -0.102 0.000 1.776 263 H HN 0.718 nan 8.280 nan 0.000 0.533 264 E N 2.483 122.362 120.200 -0.536 0.000 2.273 264 E HA -0.133 4.219 4.350 0.003 0.000 0.198 264 E C 1.161 177.674 176.600 -0.143 0.000 1.002 264 E CA 1.478 57.698 56.400 -0.301 0.000 0.828 264 E CB -0.226 29.305 29.700 -0.282 0.000 0.747 264 E HN 0.693 nan 8.360 nan 0.000 0.491 265 G N 0.840 109.592 108.800 -0.080 0.000 3.026 265 G HA2 0.153 4.115 3.960 0.003 0.000 0.208 265 G HA3 0.153 4.115 3.960 0.003 0.000 0.208 265 G C 0.228 175.285 174.900 0.262 0.000 1.169 265 G CA -0.228 45.032 45.100 0.266 0.000 0.788 265 G HN 0.111 nan 8.290 nan 0.000 0.533 266 L N -0.254 121.068 121.223 0.166 0.000 2.334 266 L HA 0.345 4.686 4.340 0.003 0.000 0.276 266 L C -1.345 175.545 176.870 0.034 0.000 1.014 266 L CA -1.989 52.911 54.840 0.100 0.000 0.815 266 L CB 2.359 44.486 42.059 0.112 0.000 1.268 266 L HN -0.088 nan 8.230 nan 0.000 0.428 267 P HA -0.124 nan 4.420 nan 0.000 0.208 267 P C -0.583 176.717 177.300 -0.000 0.000 1.195 267 P CA 0.994 64.092 63.100 -0.004 0.000 0.927 267 P CB 0.208 31.897 31.700 -0.018 0.000 0.778 268 E N -0.952 119.247 120.200 -0.002 0.000 2.244 268 E HA 0.506 4.857 4.350 0.003 0.000 0.266 268 E C -2.726 173.878 176.600 0.006 0.000 0.914 268 E CA -2.783 53.617 56.400 0.001 0.000 0.794 268 E CB 0.578 30.277 29.700 -0.002 0.000 1.210 268 E HN -0.113 nan 8.360 nan 0.000 0.414 269 P HA -0.029 nan 4.420 nan 0.000 0.266 269 P C -0.866 176.429 177.300 -0.009 0.000 1.193 269 P CA 0.154 63.263 63.100 0.014 0.000 0.770 269 P CB 0.417 32.138 31.700 0.034 0.000 0.836 270 L N 1.981 123.187 121.223 -0.027 0.000 2.343 270 L HA 0.422 4.764 4.340 0.003 0.000 0.275 270 L C 0.169 176.923 176.870 -0.193 0.000 1.056 270 L CA -0.057 54.740 54.840 -0.071 0.000 0.804 270 L CB 1.341 43.377 42.059 -0.037 0.000 1.203 270 L HN 0.316 nan 8.230 nan 0.000 0.440 271 T N 3.868 118.284 114.554 -0.230 0.000 2.864 271 T HA 0.511 4.863 4.350 0.003 0.000 0.299 271 T C -0.738 173.822 174.700 -0.233 0.000 1.011 271 T CA -0.440 61.416 62.100 -0.408 0.000 0.975 271 T CB 1.084 69.731 68.868 -0.369 0.000 0.962 271 T HN 0.050 nan 8.240 nan 0.000 0.448 272 L N 2.847 123.927 121.223 -0.238 0.000 2.322 272 L HA 0.762 5.103 4.340 0.003 0.000 0.269 272 L C 0.167 177.015 176.870 -0.037 0.000 1.012 272 L CA -0.793 53.984 54.840 -0.105 0.000 0.815 272 L CB 1.565 43.575 42.059 -0.082 0.000 1.295 272 L HN 0.582 nan 8.230 nan 0.000 0.438 273 R N 1.344 121.885 120.500 0.068 0.000 2.604 273 R HA 0.203 4.545 4.340 0.003 0.000 0.270 273 R C -1.576 174.864 176.300 0.234 0.000 1.052 273 R CA -0.693 55.517 56.100 0.184 0.000 0.902 273 R CB 1.240 31.612 30.300 0.120 0.000 1.233 273 R HN 0.742 nan 8.270 nan 0.000 0.455 274 W N 6.932 128.351 121.300 0.198 0.000 2.308 274 W HA 0.172 4.833 4.660 0.002 0.000 0.324 274 W C -0.499 176.064 176.519 0.073 0.000 1.387 274 W CA 0.659 58.088 57.345 0.141 0.000 1.250 274 W CB 0.481 30.033 29.460 0.153 0.000 1.257 274 W HN 0.757 nan 8.180 nan 0.000 0.554 275 K N 0.000 119.860 120.400 -0.900 0.000 2.780 275 K HA 0.000 4.322 4.320 0.003 0.000 0.191 275 K CA 0.000 55.840 56.287 -0.745 0.000 0.838 275 K CB 0.000 31.914 32.500 -0.976 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543