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 2jcc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEALRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.773 174.900 -0.211 0.000 0.946 1 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 2 S N -0.038 115.495 115.700 -0.277 0.000 2.584 2 S HA 0.704 5.172 4.470 -0.004 0.000 0.273 2 S C -0.417 173.884 174.600 -0.498 0.000 1.311 2 S CA -0.167 57.891 58.200 -0.236 0.000 1.034 2 S CB 0.850 63.977 63.200 -0.122 0.000 0.939 2 S HN 0.714 nan 8.310 nan 0.000 0.513 3 H N 0.238 119.304 119.070 -0.007 0.000 2.985 3 H HA 0.715 5.268 4.556 -0.004 0.000 0.360 3 H C -0.621 174.687 175.328 -0.033 0.000 1.221 3 H CA -0.537 55.485 56.048 -0.044 0.000 1.121 3 H CB 1.928 31.607 29.762 -0.138 0.000 1.854 3 H HN 0.913 nan 8.280 nan 0.000 0.551 4 S N 0.845 116.626 115.700 0.135 0.000 2.579 4 S HA 0.617 5.085 4.470 -0.004 0.000 0.272 4 S C -0.895 173.782 174.600 0.128 0.000 1.141 4 S CA -0.947 57.320 58.200 0.111 0.000 0.843 4 S CB 2.755 66.014 63.200 0.098 0.000 1.122 4 S HN 0.593 nan 8.310 nan 0.000 0.468 5 M N 1.986 121.675 119.600 0.149 0.000 2.395 5 M HA 0.664 5.142 4.480 -0.004 0.000 0.307 5 M C -1.484 174.909 176.300 0.154 0.000 1.091 5 M CA -0.378 55.026 55.300 0.173 0.000 0.919 5 M CB 1.612 34.331 32.600 0.199 0.000 1.662 5 M HN 0.828 nan 8.290 nan 0.000 0.440 6 R N 3.340 123.890 120.500 0.084 0.000 2.651 6 R HA 0.446 4.784 4.340 -0.004 0.000 0.278 6 R C -2.140 173.964 176.300 -0.327 0.000 1.010 6 R CA -0.641 55.397 56.100 -0.103 0.000 0.896 6 R CB 2.044 32.249 30.300 -0.158 0.000 1.211 6 R HN 0.738 nan 8.270 nan 0.000 0.456 7 Y N 1.012 121.052 120.300 -0.435 0.000 2.429 7 Y HA 0.549 5.098 4.550 -0.002 0.000 0.342 7 Y C -0.414 174.834 175.900 -1.088 0.000 1.004 7 Y CA -0.652 57.070 58.100 -0.630 0.000 1.075 7 Y CB 1.843 39.867 38.460 -0.727 0.000 1.214 7 Y HN 0.371 nan 8.280 nan 0.000 0.455 8 F N 2.928 122.465 119.950 -0.689 0.000 2.547 8 F HA 0.589 5.113 4.527 -0.005 0.000 0.316 8 F C -1.257 174.058 175.800 -0.809 0.000 1.121 8 F CA -1.175 56.492 58.000 -0.554 0.000 0.911 8 F CB 1.253 40.112 39.000 -0.234 0.000 1.179 8 F HN 0.194 nan 8.300 nan 0.000 0.443 9 F N 0.548 120.530 119.950 0.053 0.000 2.540 9 F HA 0.685 5.211 4.527 -0.002 0.000 0.317 9 F C -0.171 175.574 175.800 -0.092 0.000 1.104 9 F CA -0.913 57.045 58.000 -0.069 0.000 0.913 9 F CB 2.376 41.424 39.000 0.081 0.000 1.170 9 F HN 0.209 nan 8.300 nan 0.000 0.450 10 T N 1.427 115.965 114.554 -0.027 0.000 2.881 10 T HA 0.548 4.896 4.350 -0.004 0.000 0.291 10 T C -0.864 173.869 174.700 0.055 0.000 0.990 10 T CA -0.953 61.157 62.100 0.017 0.000 0.976 10 T CB 1.341 70.203 68.868 -0.010 0.000 0.970 10 T HN 0.602 nan 8.240 nan 0.000 0.438 11 S N 1.750 117.559 115.700 0.180 0.000 2.532 11 S HA 0.822 5.290 4.470 -0.004 0.000 0.299 11 S C -0.693 174.027 174.600 0.200 0.000 1.105 11 S CA -0.794 57.575 58.200 0.281 0.000 1.018 11 S CB 1.454 64.936 63.200 0.470 0.000 1.021 11 S HN 0.450 nan 8.310 nan 0.000 0.483 12 V N 2.590 122.607 119.914 0.172 0.000 2.588 12 V HA 0.630 4.748 4.120 -0.004 0.000 0.304 12 V C 0.330 176.500 176.094 0.128 0.000 1.042 12 V CA -0.808 61.569 62.300 0.127 0.000 0.877 12 V CB 1.829 33.697 31.823 0.075 0.000 0.996 12 V HN 1.097 nan 8.190 nan 0.000 0.425 13 S N 4.752 120.531 115.700 0.131 0.000 2.548 13 S HA 0.566 5.034 4.470 -0.004 0.000 0.277 13 S C -0.128 174.519 174.600 0.078 0.000 1.315 13 S CA -0.585 57.687 58.200 0.121 0.000 1.050 13 S CB 0.593 63.889 63.200 0.160 0.000 0.918 13 S HN 0.699 nan 8.310 nan 0.000 0.497 14 R N 2.948 123.489 120.500 0.068 0.000 2.494 14 R HA 0.329 4.667 4.340 -0.004 0.000 0.284 14 R C -1.893 174.431 176.300 0.040 0.000 1.525 14 R CA -1.864 54.263 56.100 0.045 0.000 1.460 14 R CB 1.167 31.492 30.300 0.043 0.000 1.134 14 R HN 0.556 nan 8.270 nan 0.000 0.592 15 P HA -0.173 nan 4.420 nan 0.000 0.218 15 P C 1.102 178.417 177.300 0.024 0.000 1.148 15 P CA 1.313 64.434 63.100 0.034 0.000 0.822 15 P CB 0.356 32.075 31.700 0.031 0.000 0.784 16 G N -0.964 107.847 108.800 0.018 0.000 2.679 16 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.212 16 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.212 16 G C 0.974 175.883 174.900 0.015 0.000 1.137 16 G CA 0.075 45.183 45.100 0.013 0.000 0.787 16 G HN 0.277 nan 8.290 nan 0.000 0.534 17 R N -2.443 118.069 120.500 0.020 0.000 2.905 17 R HA 0.462 4.800 4.340 -0.004 0.000 0.260 17 R C 1.416 177.732 176.300 0.027 0.000 1.086 17 R CA -0.370 55.743 56.100 0.022 0.000 0.978 17 R CB 0.842 31.155 30.300 0.022 0.000 1.215 17 R HN 0.006 nan 8.270 nan 0.000 0.480 18 G N 0.490 109.306 108.800 0.026 0.000 2.505 18 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.214 18 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.214 18 G C -0.140 174.782 174.900 0.037 0.000 1.237 18 G CA 0.533 45.650 45.100 0.028 0.000 0.802 18 G HN 0.518 nan 8.290 nan 0.000 0.549 19 E N 1.488 121.713 120.200 0.042 0.000 2.277 19 E HA 0.342 4.690 4.350 -0.004 0.000 0.274 19 E C -2.311 174.332 176.600 0.072 0.000 1.022 19 E CA -2.029 54.404 56.400 0.056 0.000 0.853 19 E CB 1.457 31.192 29.700 0.058 0.000 1.086 19 E HN 0.167 nan 8.360 nan 0.000 0.397 20 P HA 0.076 nan 4.420 nan 0.000 0.272 20 P C -0.751 176.636 177.300 0.146 0.000 1.240 20 P CA -0.411 62.761 63.100 0.121 0.000 0.791 20 P CB 0.660 32.447 31.700 0.146 0.000 0.978 21 R N 1.342 121.932 120.500 0.151 0.000 2.265 21 R HA 0.499 4.837 4.340 -0.004 0.000 0.319 21 R C -1.425 175.030 176.300 0.259 0.000 1.006 21 R CA -0.423 55.773 56.100 0.159 0.000 0.880 21 R CB -0.298 30.057 30.300 0.092 0.000 1.077 21 R HN 0.428 nan 8.270 nan 0.000 0.454 22 F N 5.829 125.860 119.950 0.136 0.000 2.507 22 F HA 0.614 5.143 4.527 0.004 0.000 0.325 22 F C -1.290 174.637 175.800 0.211 0.000 1.116 22 F CA -0.900 57.227 58.000 0.211 0.000 0.930 22 F CB 1.091 40.261 39.000 0.284 0.000 1.146 22 F HN 0.424 nan 8.300 nan 0.000 0.447 23 I N 5.372 125.668 120.570 -0.456 0.000 2.533 23 I HA 0.724 4.892 4.170 -0.004 0.000 0.290 23 I C -0.959 174.876 176.117 -0.470 0.000 1.056 23 I CA -0.936 60.166 61.300 -0.329 0.000 1.057 23 I CB 2.051 39.963 38.000 -0.146 0.000 1.240 23 I HN 0.759 nan 8.210 nan 0.000 0.423 24 A N 5.745 128.442 122.820 -0.206 0.000 2.393 24 A HA 0.903 5.221 4.320 -0.004 0.000 0.306 24 A C -0.943 176.597 177.584 -0.074 0.000 1.050 24 A CA -0.609 51.352 52.037 -0.127 0.000 0.724 24 A CB 1.836 20.960 19.000 0.208 0.000 1.248 24 A HN 0.679 nan 8.150 nan 0.000 0.424 25 V N -0.504 119.330 119.914 -0.133 0.000 2.925 25 V HA 0.993 5.111 4.120 -0.004 0.000 0.311 25 V C -0.001 176.032 176.094 -0.102 0.000 1.104 25 V CA -0.113 62.119 62.300 -0.112 0.000 0.954 25 V CB 1.593 33.353 31.823 -0.105 0.000 1.022 25 V HN 1.572 nan 8.190 nan 0.000 0.427 26 G N 1.810 110.393 108.800 -0.363 0.000 2.415 26 G HA2 0.677 4.635 3.960 -0.004 0.000 0.327 26 G HA3 0.677 4.635 3.960 -0.004 0.000 0.327 26 G C -1.845 172.842 174.900 -0.355 0.000 1.182 26 G CA -0.599 44.129 45.100 -0.620 0.000 0.924 26 G HN 0.698 nan 8.290 nan 0.000 0.470 27 Y N 0.748 121.097 120.300 0.080 0.000 2.429 27 Y HA 0.487 5.034 4.550 -0.004 0.000 0.342 27 Y C 0.070 176.204 175.900 0.389 0.000 1.004 27 Y CA -0.697 57.589 58.100 0.311 0.000 1.075 27 Y CB 2.782 41.396 38.460 0.257 0.000 1.214 27 Y HN 0.332 nan 8.280 nan 0.000 0.455 28 V N 4.634 124.866 119.914 0.530 0.000 2.347 28 V HA 0.229 4.346 4.120 -0.004 0.000 0.280 28 V C -0.099 176.194 176.094 0.332 0.000 1.021 28 V CA -0.684 61.794 62.300 0.295 0.000 0.847 28 V CB 0.744 32.634 31.823 0.112 0.000 0.990 28 V HN 0.965 nan 8.190 nan 0.000 0.444 29 D N 3.307 123.864 120.400 0.262 0.000 3.899 29 D HA -0.251 4.386 4.640 -0.004 0.000 0.146 29 D C 0.653 177.123 176.300 0.284 0.000 0.820 29 D CA 2.013 56.154 54.000 0.234 0.000 1.056 29 D CB -0.295 40.657 40.800 0.254 0.000 0.474 29 D HN 0.735 nan 8.370 nan 0.000 0.457 30 D N 0.675 121.281 120.400 0.343 0.000 2.388 30 D HA 0.113 4.751 4.640 -0.004 0.000 0.221 30 D C -0.252 176.466 176.300 0.695 0.000 1.133 30 D CA 0.350 54.622 54.000 0.454 0.000 0.831 30 D CB 0.290 41.298 40.800 0.346 0.000 0.962 30 D HN 0.069 nan 8.370 nan 0.000 0.502 31 T N 1.116 116.044 114.554 0.625 0.000 2.788 31 T HA 0.133 4.481 4.350 -0.004 0.000 0.296 31 T C 0.140 175.000 174.700 0.267 0.000 1.009 31 T CA -0.522 61.851 62.100 0.456 0.000 0.949 31 T CB 2.328 71.462 68.868 0.444 0.000 0.946 31 T HN -0.019 nan 8.240 nan 0.000 0.453 32 Q N 2.630 122.343 119.800 -0.145 0.000 2.300 32 Q HA 0.159 4.496 4.340 -0.004 0.000 0.280 32 Q C -0.046 175.849 176.000 -0.174 0.000 1.033 32 Q CA 0.180 55.641 55.803 -0.570 0.000 0.903 32 Q CB 0.273 28.590 28.738 -0.703 0.000 1.195 32 Q HN 0.866 nan 8.270 nan 0.000 0.386 33 F N 2.824 122.576 119.950 -0.329 0.000 2.778 33 F HA 0.317 4.842 4.527 -0.002 0.000 0.314 33 F C -0.469 175.185 175.800 -0.244 0.000 1.073 33 F CA -0.366 57.404 58.000 -0.383 0.000 1.218 33 F CB 0.592 39.273 39.000 -0.532 0.000 1.037 33 F HN 0.198 nan 8.300 nan 0.000 0.594 34 V N 0.497 119.970 119.914 -0.734 0.000 3.087 34 V HA 0.813 4.931 4.120 -0.004 0.000 0.306 34 V C -1.057 174.883 176.094 -0.257 0.000 1.187 34 V CA -1.244 60.834 62.300 -0.371 0.000 0.999 34 V CB 1.881 33.537 31.823 -0.278 0.000 1.049 34 V HN 0.543 nan 8.190 nan 0.000 0.431 35 R N 2.008 122.457 120.500 -0.085 0.000 2.771 35 R HA 0.883 5.221 4.340 -0.004 0.000 0.274 35 R C -1.932 174.444 176.300 0.127 0.000 0.987 35 R CA -0.647 55.435 56.100 -0.030 0.000 0.908 35 R CB 2.224 32.475 30.300 -0.083 0.000 1.213 35 R HN 0.914 nan 8.270 nan 0.000 0.468 36 F N 1.240 121.186 119.950 -0.006 0.000 2.569 36 F HA 0.473 4.995 4.527 -0.009 0.000 0.312 36 F C -1.758 174.072 175.800 0.050 0.000 1.109 36 F CA -0.627 57.407 58.000 0.057 0.000 0.919 36 F CB 2.461 41.550 39.000 0.149 0.000 1.211 36 F HN 0.780 nan 8.300 nan 0.000 0.446 37 D N 2.452 122.410 120.400 -0.737 0.000 2.788 37 D HA 0.197 4.835 4.640 -0.004 0.000 0.247 37 D C 0.455 176.373 176.300 -0.636 0.000 1.236 37 D CA -0.005 53.720 54.000 -0.459 0.000 0.898 37 D CB 2.134 42.782 40.800 -0.253 0.000 1.401 37 D HN 0.483 nan 8.370 nan 0.000 0.549 38 S N 2.609 118.189 115.700 -0.199 0.000 2.440 38 S HA -0.172 4.295 4.470 -0.004 0.000 0.238 38 S C 0.736 175.304 174.600 -0.052 0.000 1.010 38 S CA 1.060 59.258 58.200 -0.003 0.000 0.972 38 S CB -0.044 63.318 63.200 0.270 0.000 0.774 38 S HN 0.445 nan 8.310 nan 0.000 0.501 39 D N 1.443 121.793 120.400 -0.083 0.000 2.369 39 D HA 0.489 5.127 4.640 -0.004 0.000 0.211 39 D C 0.690 176.937 176.300 -0.089 0.000 1.077 39 D CA 0.460 54.426 54.000 -0.057 0.000 0.842 39 D CB 0.456 41.238 40.800 -0.030 0.000 0.947 39 D HN 0.595 nan 8.370 nan 0.000 0.509 40 A N 0.486 123.213 122.820 -0.155 0.000 2.366 40 A HA 0.533 4.851 4.320 -0.004 0.000 0.249 40 A C 1.595 179.119 177.584 -0.100 0.000 1.084 40 A CA 0.274 52.226 52.037 -0.142 0.000 0.794 40 A CB 0.541 19.421 19.000 -0.201 0.000 1.034 40 A HN 0.157 nan 8.150 nan 0.000 0.491 41 A N 0.590 123.366 122.820 -0.072 0.000 2.014 41 A HA 0.004 4.322 4.320 -0.004 0.000 0.218 41 A C 2.313 179.877 177.584 -0.033 0.000 1.163 41 A CA 2.071 54.081 52.037 -0.044 0.000 0.652 41 A CB -0.826 18.152 19.000 -0.037 0.000 0.808 41 A HN 1.576 nan 8.150 nan 0.000 0.449 42 S N -2.079 113.593 115.700 -0.046 0.000 2.425 42 S HA -0.073 4.395 4.470 -0.004 0.000 0.225 42 S C 0.863 175.483 174.600 0.033 0.000 1.024 42 S CA 0.901 59.090 58.200 -0.017 0.000 0.951 42 S CB -0.161 63.019 63.200 -0.033 0.000 0.796 42 S HN 0.479 nan 8.310 nan 0.000 0.498 43 Q N 0.363 120.181 119.800 0.030 0.000 2.481 43 Q HA -0.151 4.187 4.340 -0.004 0.000 0.272 43 Q C -0.493 175.741 176.000 0.389 0.000 1.157 43 Q CA 1.050 56.970 55.803 0.196 0.000 0.935 43 Q CB -1.702 27.138 28.738 0.170 0.000 1.338 43 Q HN 0.753 nan 8.270 nan 0.000 0.494 44 R N -0.795 119.897 120.500 0.319 0.000 2.854 44 R HA 0.585 4.923 4.340 -0.004 0.000 0.271 44 R C 0.056 176.621 176.300 0.442 0.000 0.994 44 R CA -1.341 54.956 56.100 0.328 0.000 0.945 44 R CB 0.803 31.189 30.300 0.145 0.000 1.194 44 R HN 0.034 nan 8.270 nan 0.000 0.476 45 M N 2.030 121.859 119.600 0.381 0.000 2.252 45 M HA 0.032 4.510 4.480 -0.004 0.000 0.348 45 M C -0.681 175.748 176.300 0.215 0.000 1.334 45 M CA 1.116 56.632 55.300 0.360 0.000 1.071 45 M CB 0.285 33.098 32.600 0.355 0.000 1.763 45 M HN 0.369 nan 8.290 nan 0.000 0.452 46 E N 6.493 126.767 120.200 0.124 0.000 2.212 46 E HA 0.518 4.866 4.350 -0.004 0.000 0.268 46 E C -2.505 174.075 176.600 -0.034 0.000 0.902 46 E CA -2.103 54.253 56.400 -0.074 0.000 0.779 46 E CB 1.083 30.733 29.700 -0.085 0.000 1.172 46 E HN 0.449 nan 8.360 nan 0.000 0.409 47 P HA 0.177 nan 4.420 nan 0.000 0.278 47 P C -0.234 177.005 177.300 -0.102 0.000 1.238 47 P CA -0.417 62.679 63.100 -0.006 0.000 0.794 47 P CB 1.114 32.772 31.700 -0.069 0.000 0.955 48 R N 0.355 120.773 120.500 -0.136 0.000 2.541 48 R HA 0.470 4.808 4.340 -0.004 0.000 0.332 48 R C 0.007 176.183 176.300 -0.207 0.000 0.951 48 R CA -0.235 55.763 56.100 -0.170 0.000 1.136 48 R CB 0.672 30.859 30.300 -0.189 0.000 1.449 48 R HN 0.563 nan 8.270 nan 0.000 0.531 49 A N 1.088 123.719 122.820 -0.315 0.000 2.414 49 A HA 0.631 4.949 4.320 -0.004 0.000 0.306 49 A C -2.162 175.118 177.584 -0.507 0.000 1.054 49 A CA -1.345 50.407 52.037 -0.475 0.000 0.724 49 A CB 1.885 20.347 19.000 -0.897 0.000 1.267 49 A HN -0.199 nan 8.150 nan 0.000 0.418 50 P HA -0.172 nan 4.420 nan 0.000 0.215 50 P C 1.342 178.575 177.300 -0.112 0.000 1.157 50 P CA 1.888 64.912 63.100 -0.127 0.000 0.874 50 P CB -0.102 31.612 31.700 0.023 0.000 0.790 51 W N -1.416 119.899 121.300 0.026 0.000 2.800 51 W HA 0.132 4.790 4.660 -0.003 0.000 0.249 51 W C 1.201 177.734 176.519 0.024 0.000 1.294 51 W CA -0.129 57.226 57.345 0.017 0.000 1.402 51 W CB -1.335 28.119 29.460 -0.010 0.000 1.126 51 W HN -0.100 nan 8.180 nan 0.000 0.652 52 I N 1.889 122.249 120.570 -0.351 0.000 3.251 52 I HA -0.082 4.085 4.170 -0.004 0.000 0.277 52 I C 2.057 178.275 176.117 0.169 0.000 1.268 52 I CA 1.087 62.308 61.300 -0.133 0.000 1.449 52 I CB -0.332 37.538 38.000 -0.218 0.000 1.083 52 I HN -0.108 nan 8.210 nan 0.000 0.464 53 E N 0.029 120.311 120.200 0.137 0.000 2.208 53 E HA -0.238 4.110 4.350 -0.004 0.000 0.193 53 E C 1.846 178.581 176.600 0.226 0.000 0.988 53 E CA 0.919 57.447 56.400 0.214 0.000 0.828 53 E CB -0.069 29.679 29.700 0.080 0.000 0.763 53 E HN 0.691 nan 8.360 nan 0.000 0.478 54 Q N 0.912 120.812 119.800 0.167 0.000 2.488 54 Q HA -0.027 4.311 4.340 -0.004 0.000 0.211 54 Q C 0.049 176.124 176.000 0.126 0.000 0.967 54 Q CA 0.482 56.369 55.803 0.140 0.000 0.926 54 Q CB 0.039 28.846 28.738 0.116 0.000 0.992 54 Q HN 0.031 nan 8.270 nan 0.000 0.506 55 E N 1.823 122.090 120.200 0.111 0.000 2.413 55 E HA 0.143 4.491 4.350 -0.004 0.000 0.263 55 E C 0.353 177.065 176.600 0.188 0.000 1.015 55 E CA 0.543 56.928 56.400 -0.023 0.000 0.916 55 E CB 0.706 30.099 29.700 -0.512 0.000 0.947 55 E HN 0.371 nan 8.360 nan 0.000 0.440 56 G N 2.442 111.321 108.800 0.132 0.000 2.588 56 G HA2 0.171 4.128 3.960 -0.004 0.000 0.278 56 G HA3 0.171 4.128 3.960 -0.004 0.000 0.278 56 G C -1.644 173.460 174.900 0.340 0.000 1.307 56 G CA -0.848 44.381 45.100 0.215 0.000 1.016 56 G HN 0.308 nan 8.290 nan 0.000 0.503 57 P HA 0.011 nan 4.420 nan 0.000 0.221 57 P C 1.566 179.018 177.300 0.253 0.000 1.150 57 P CA 0.662 63.954 63.100 0.320 0.000 0.800 57 P CB 0.322 32.140 31.700 0.197 0.000 0.787 58 E N -1.125 119.184 120.200 0.181 0.000 2.110 58 E HA -0.200 4.147 4.350 -0.004 0.000 0.193 58 E C 1.931 178.603 176.600 0.120 0.000 0.988 58 E CA 1.117 57.596 56.400 0.131 0.000 0.804 58 E CB -0.925 28.838 29.700 0.106 0.000 0.745 58 E HN 0.370 nan 8.360 nan 0.000 0.458 59 Y N -0.359 119.917 120.300 -0.040 0.000 2.200 59 Y HA -0.220 4.329 4.550 -0.002 0.000 0.290 59 Y C 1.963 177.745 175.900 -0.196 0.000 1.137 59 Y CA 1.636 59.626 58.100 -0.184 0.000 1.163 59 Y CB -0.495 37.742 38.460 -0.371 0.000 0.988 59 Y HN 0.008 nan 8.280 nan 0.000 0.518 60 W N 0.748 122.123 121.300 0.124 0.000 2.409 60 W HA -0.134 4.523 4.660 -0.006 0.000 0.299 60 W C 2.212 178.713 176.519 -0.029 0.000 1.203 60 W CA 0.930 58.289 57.345 0.023 0.000 1.298 60 W CB -0.378 29.146 29.460 0.108 0.000 1.127 60 W HN 0.007 nan 8.180 nan 0.000 0.528 61 D N -0.196 120.326 120.400 0.203 0.000 2.104 61 D HA -0.163 4.474 4.640 -0.004 0.000 0.194 61 D C 2.358 178.673 176.300 0.025 0.000 0.994 61 D CA 1.946 56.009 54.000 0.104 0.000 0.830 61 D CB -1.183 39.673 40.800 0.093 0.000 0.959 61 D HN 0.228 nan 8.370 nan 0.000 0.452 62 G N 1.179 109.967 108.800 -0.021 0.000 2.459 62 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.217 62 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.217 62 G C 1.532 176.359 174.900 -0.122 0.000 1.183 62 G CA 0.669 45.729 45.100 -0.067 0.000 0.776 62 G HN 0.165 nan 8.290 nan 0.000 0.552 63 E N 0.389 120.448 120.200 -0.236 0.000 2.072 63 E HA -0.079 4.268 4.350 -0.004 0.000 0.191 63 E C 2.780 179.311 176.600 -0.115 0.000 0.985 63 E CA 1.285 57.542 56.400 -0.238 0.000 0.801 63 E CB -0.913 28.534 29.700 -0.422 0.000 0.750 63 E HN 0.331 nan 8.360 nan 0.000 0.452 64 T N 2.087 116.623 114.554 -0.030 0.000 2.684 64 T HA -0.197 4.150 4.350 -0.004 0.000 0.267 64 T C 1.944 176.589 174.700 -0.093 0.000 1.036 64 T CA 1.989 64.076 62.100 -0.022 0.000 1.148 64 T CB -0.204 68.708 68.868 0.073 0.000 0.863 64 T HN 0.343 nan 8.240 nan 0.000 0.436 65 R N 1.597 122.062 120.500 -0.059 0.000 2.081 65 R HA -0.023 4.315 4.340 -0.004 0.000 0.235 65 R C 2.176 178.424 176.300 -0.085 0.000 1.131 65 R CA 1.379 57.439 56.100 -0.066 0.000 0.960 65 R CB -0.366 29.912 30.300 -0.038 0.000 0.856 65 R HN 0.288 nan 8.270 nan 0.000 0.436 66 K N 0.816 121.173 120.400 -0.071 0.000 2.063 66 K HA -0.091 4.227 4.320 -0.004 0.000 0.208 66 K C 2.163 178.772 176.600 0.016 0.000 1.048 66 K CA 1.475 57.755 56.287 -0.012 0.000 0.928 66 K CB -0.295 32.198 32.500 -0.013 0.000 0.713 66 K HN 0.064 nan 8.250 nan 0.000 0.442 67 V N 1.797 121.607 119.914 -0.174 0.000 2.427 67 V HA -0.220 3.898 4.120 -0.004 0.000 0.248 67 V C 1.767 177.632 176.094 -0.381 0.000 1.051 67 V CA 1.698 63.831 62.300 -0.277 0.000 1.048 67 V CB -0.184 31.438 31.823 -0.335 0.000 0.666 67 V HN 0.242 nan 8.190 nan 0.000 0.456 68 K N 0.028 120.180 120.400 -0.414 0.000 2.147 68 K HA -0.054 4.263 4.320 -0.004 0.000 0.205 68 K C 2.146 178.586 176.600 -0.267 0.000 1.049 68 K CA 1.390 57.463 56.287 -0.358 0.000 0.936 68 K CB -0.328 32.047 32.500 -0.207 0.000 0.722 68 K HN 0.563 nan 8.250 nan 0.000 0.446 69 A N 0.656 123.355 122.820 -0.200 0.000 1.970 69 A HA -0.111 4.207 4.320 -0.004 0.000 0.216 69 A C 1.703 179.098 177.584 -0.315 0.000 1.170 69 A CA 0.923 52.832 52.037 -0.212 0.000 0.645 69 A CB -0.529 18.371 19.000 -0.166 0.000 0.816 69 A HN 0.278 nan 8.150 nan 0.000 0.447 70 H N -0.689 118.130 119.070 -0.418 0.000 2.319 70 H HA -0.126 4.428 4.556 -0.005 0.000 0.299 70 H C 2.673 177.474 175.328 -0.877 0.000 1.092 70 H CA 1.663 57.361 56.048 -0.583 0.000 1.302 70 H CB -0.104 29.430 29.762 -0.381 0.000 1.373 70 H HN 0.578 nan 8.280 nan 0.000 0.497 71 S N 0.272 115.436 115.700 -0.893 0.000 2.359 71 S HA -0.196 4.271 4.470 -0.004 0.000 0.222 71 S C 2.133 176.354 174.600 -0.632 0.000 1.038 71 S CA 1.370 58.756 58.200 -1.357 0.000 1.051 71 S CB -0.022 62.659 63.200 -0.864 0.000 0.944 71 S HN 0.385 nan 8.310 nan 0.000 0.433 72 Q N 0.249 119.813 119.800 -0.393 0.000 2.096 72 Q HA -0.087 4.250 4.340 -0.004 0.000 0.204 72 Q C 2.430 178.299 176.000 -0.219 0.000 0.982 72 Q CA 1.912 57.575 55.803 -0.233 0.000 0.850 72 Q CB -1.370 27.264 28.738 -0.174 0.000 0.901 72 Q HN 0.621 nan 8.270 nan 0.000 0.422 73 T N 0.376 114.742 114.554 -0.313 0.000 2.665 73 T HA -0.181 4.167 4.350 -0.004 0.000 0.268 73 T C 1.594 176.212 174.700 -0.138 0.000 1.035 73 T CA 1.846 63.781 62.100 -0.276 0.000 1.151 73 T CB -0.391 68.216 68.868 -0.436 0.000 0.862 73 T HN 0.538 nan 8.240 nan 0.000 0.438 74 H N -0.097 118.930 119.070 -0.072 0.000 2.470 74 H HA 0.159 4.713 4.556 -0.004 0.000 0.289 74 H C 2.582 177.940 175.328 0.051 0.000 1.033 74 H CA 0.656 56.736 56.048 0.053 0.000 1.331 74 H CB 0.105 29.991 29.762 0.206 0.000 1.414 74 H HN 0.171 nan 8.280 nan 0.000 0.545 75 R N 0.929 121.479 120.500 0.083 0.000 2.083 75 R HA -0.132 4.206 4.340 -0.004 0.000 0.237 75 R C 1.841 178.159 176.300 0.029 0.000 1.137 75 R CA 1.569 57.704 56.100 0.059 0.000 0.951 75 R CB -0.306 29.997 30.300 0.004 0.000 0.851 75 R HN 0.130 nan 8.270 nan 0.000 0.434 76 V N 1.366 121.275 119.914 -0.008 0.000 2.548 76 V HA -0.172 3.946 4.120 -0.004 0.000 0.249 76 V C 1.575 177.638 176.094 -0.052 0.000 1.055 76 V CA 1.850 64.129 62.300 -0.036 0.000 1.065 76 V CB -0.442 31.349 31.823 -0.054 0.000 0.681 76 V HN 0.367 nan 8.190 nan 0.000 0.462 77 D N 0.312 120.707 120.400 -0.008 0.000 2.123 77 D HA -0.168 4.470 4.640 -0.004 0.000 0.196 77 D C 2.136 178.369 176.300 -0.112 0.000 0.992 77 D CA 1.232 55.206 54.000 -0.043 0.000 0.833 77 D CB -0.268 40.595 40.800 0.105 0.000 0.954 77 D HN 0.325 nan 8.370 nan 0.000 0.455 78 L N 0.469 121.682 121.223 -0.017 0.000 2.012 78 L HA -0.155 4.183 4.340 -0.004 0.000 0.210 78 L C 2.589 179.412 176.870 -0.078 0.000 1.073 78 L CA 1.656 56.493 54.840 -0.005 0.000 0.748 78 L CB -0.794 41.318 42.059 0.089 0.000 0.891 78 L HN 0.118 nan 8.230 nan 0.000 0.431 79 G N -0.995 107.760 108.800 -0.076 0.000 2.446 79 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.217 79 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.217 79 G C 1.529 176.306 174.900 -0.205 0.000 1.168 79 G CA 1.343 46.381 45.100 -0.103 0.000 0.771 79 G HN 0.340 nan 8.290 nan 0.000 0.551 80 T N 1.487 115.865 114.554 -0.292 0.000 2.684 80 T HA -0.090 4.258 4.350 -0.004 0.000 0.267 80 T C 2.425 176.646 174.700 -0.799 0.000 1.036 80 T CA 1.196 62.974 62.100 -0.536 0.000 1.148 80 T CB -0.253 68.278 68.868 -0.562 0.000 0.863 80 T HN 0.162 nan 8.240 nan 0.000 0.436 81 L N 0.429 121.272 121.223 -0.633 0.000 2.027 81 L HA -0.013 4.325 4.340 -0.004 0.000 0.206 81 L C 2.869 179.585 176.870 -0.256 0.000 1.074 81 L CA 1.264 55.757 54.840 -0.579 0.000 0.745 81 L CB -0.512 41.014 42.059 -0.887 0.000 0.898 81 L HN 0.149 nan 8.230 nan 0.000 0.433 82 R N 0.385 120.763 120.500 -0.205 0.000 2.170 82 R HA -0.164 4.174 4.340 -0.004 0.000 0.242 82 R C 2.101 178.372 176.300 -0.049 0.000 1.145 82 R CA 1.512 57.558 56.100 -0.090 0.000 0.984 82 R CB -0.383 29.868 30.300 -0.082 0.000 0.869 82 R HN 0.403 nan 8.270 nan 0.000 0.455 83 G N -0.366 108.357 108.800 -0.128 0.000 2.404 83 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.214 83 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.214 83 G C 0.831 175.737 174.900 0.010 0.000 1.189 83 G CA 0.385 45.436 45.100 -0.081 0.000 0.789 83 G HN 0.249 nan 8.290 nan 0.000 0.533 84 Y N 0.398 120.606 120.300 -0.154 0.000 2.081 84 Y HA -0.133 4.418 4.550 0.002 0.000 0.280 84 Y C 2.350 178.083 175.900 -0.278 0.000 1.163 84 Y CA 0.528 58.461 58.100 -0.278 0.000 1.135 84 Y CB -1.077 37.101 38.460 -0.470 0.000 0.970 84 Y HN 0.318 nan 8.280 nan 0.000 0.498 85 Y N -0.013 120.366 120.300 0.133 0.000 2.461 85 Y HA 0.116 4.663 4.550 -0.006 0.000 0.277 85 Y C 0.514 176.452 175.900 0.064 0.000 1.182 85 Y CA -0.248 57.913 58.100 0.100 0.000 1.276 85 Y CB -0.582 37.957 38.460 0.132 0.000 1.087 85 Y HN 0.142 nan 8.280 nan 0.000 0.519 86 N N 1.525 120.317 118.700 0.152 0.000 2.738 86 N HA -0.222 4.516 4.740 -0.004 0.000 0.249 86 N C -0.785 174.785 175.510 0.101 0.000 1.047 86 N CA 0.708 53.818 53.050 0.100 0.000 0.707 86 N CB -1.201 37.335 38.487 0.082 0.000 0.937 86 N HN 0.550 nan 8.380 nan 0.000 0.545 87 Q N 0.029 119.886 119.800 0.095 0.000 2.214 87 Q HA 0.476 4.813 4.340 -0.004 0.000 0.251 87 Q C 0.820 176.863 176.000 0.073 0.000 0.936 87 Q CA -0.559 55.294 55.803 0.083 0.000 0.894 87 Q CB 1.301 30.057 28.738 0.029 0.000 1.252 87 Q HN 0.396 nan 8.270 nan 0.000 0.448 88 S N 0.849 116.606 115.700 0.095 0.000 2.640 88 S HA 0.074 4.541 4.470 -0.004 0.000 0.262 88 S C 0.307 174.970 174.600 0.105 0.000 1.232 88 S CA -0.202 58.048 58.200 0.083 0.000 0.988 88 S CB 0.587 63.831 63.200 0.074 0.000 1.034 88 S HN 0.635 nan 8.310 nan 0.000 0.569 89 E N -0.126 120.124 120.200 0.084 0.000 2.460 89 E HA 0.371 4.718 4.350 -0.004 0.000 0.200 89 E C 1.635 178.288 176.600 0.089 0.000 1.011 89 E CA 0.592 57.044 56.400 0.087 0.000 0.912 89 E CB -0.215 29.518 29.700 0.056 0.000 0.953 89 E HN 0.668 nan 8.360 nan 0.000 0.494 90 A N 1.035 123.900 122.820 0.075 0.000 2.119 90 A HA 0.225 4.543 4.320 -0.004 0.000 0.216 90 A C 1.395 179.001 177.584 0.037 0.000 1.152 90 A CA 0.853 52.920 52.037 0.050 0.000 0.708 90 A CB -0.273 18.748 19.000 0.036 0.000 0.805 90 A HN 0.189 nan 8.150 nan 0.000 0.460 91 G N -0.559 108.276 108.800 0.058 0.000 2.371 91 G HA2 0.437 4.394 3.960 -0.004 0.000 0.326 91 G HA3 0.437 4.394 3.960 -0.004 0.000 0.326 91 G C -0.189 174.623 174.900 -0.146 0.000 1.127 91 G CA 0.045 45.115 45.100 -0.051 0.000 0.885 91 G HN 0.151 nan 8.290 nan 0.000 0.477 92 S N 0.776 116.338 115.700 -0.230 0.000 2.564 92 S HA 0.412 4.879 4.470 -0.004 0.000 0.278 92 S C -0.319 173.992 174.600 -0.482 0.000 1.333 92 S CA -0.442 57.638 58.200 -0.199 0.000 1.048 92 S CB 0.133 63.267 63.200 -0.110 0.000 0.900 92 S HN 0.585 nan 8.310 nan 0.000 0.505 93 H N 1.383 120.465 119.070 0.019 0.000 2.961 93 H HA 0.396 4.949 4.556 -0.005 0.000 0.371 93 H C -0.919 174.427 175.328 0.030 0.000 1.190 93 H CA -0.617 55.423 56.048 -0.013 0.000 1.138 93 H CB 1.853 31.657 29.762 0.071 0.000 1.816 93 H HN 0.517 nan 8.280 nan 0.000 0.551 94 T N 1.970 116.580 114.554 0.093 0.000 2.824 94 T HA 0.370 4.718 4.350 -0.004 0.000 0.282 94 T C -0.124 174.691 174.700 0.191 0.000 0.993 94 T CA -0.641 61.523 62.100 0.107 0.000 0.967 94 T CB 1.682 70.569 68.868 0.031 0.000 0.960 94 T HN 0.173 nan 8.240 nan 0.000 0.441 95 V N 3.785 123.836 119.914 0.229 0.000 2.459 95 V HA 0.489 4.607 4.120 -0.004 0.000 0.295 95 V C -0.308 175.870 176.094 0.141 0.000 1.029 95 V CA -0.775 61.667 62.300 0.236 0.000 0.874 95 V CB 1.681 33.630 31.823 0.210 0.000 0.985 95 V HN 0.828 nan 8.190 nan 0.000 0.438 96 Q N 3.562 123.440 119.800 0.130 0.000 2.375 96 Q HA 0.690 5.028 4.340 -0.004 0.000 0.271 96 Q C -0.763 175.236 176.000 -0.002 0.000 1.074 96 Q CA -0.731 55.118 55.803 0.077 0.000 0.808 96 Q CB 3.270 32.065 28.738 0.096 0.000 1.327 96 Q HN 0.673 nan 8.270 nan 0.000 0.441 97 R N 2.217 122.685 120.500 -0.054 0.000 2.744 97 R HA 0.666 5.004 4.340 -0.004 0.000 0.279 97 R C -1.617 174.709 176.300 0.045 0.000 0.977 97 R CA -0.603 55.362 56.100 -0.225 0.000 0.906 97 R CB 1.755 31.791 30.300 -0.439 0.000 1.197 97 R HN 0.601 nan 8.270 nan 0.000 0.463 98 M N 4.450 124.041 119.600 -0.015 0.000 2.378 98 M HA 0.347 4.825 4.480 -0.004 0.000 0.289 98 M C -2.140 174.246 176.300 0.143 0.000 1.136 98 M CA -0.616 54.624 55.300 -0.099 0.000 0.917 98 M CB 2.026 34.497 32.600 -0.215 0.000 1.669 98 M HN 0.742 nan 8.290 nan 0.000 0.461 99 Y N 1.318 121.725 120.300 0.177 0.000 2.609 99 Y HA 0.928 5.475 4.550 -0.006 0.000 0.336 99 Y C -0.622 175.502 175.900 0.375 0.000 1.129 99 Y CA -0.457 57.864 58.100 0.368 0.000 1.040 99 Y CB 1.202 40.016 38.460 0.590 0.000 1.310 99 Y HN 0.948 nan 8.280 nan 0.000 0.460 100 G N -0.499 108.734 108.800 0.722 0.000 2.315 100 G HA2 0.477 4.434 3.960 -0.004 0.000 0.294 100 G HA3 0.477 4.434 3.960 -0.004 0.000 0.294 100 G C -1.572 173.661 174.900 0.556 0.000 1.300 100 G CA -0.428 45.035 45.100 0.604 0.000 0.843 100 G HN 1.574 nan 8.290 nan 0.000 0.527 101 c N -0.811 118.033 118.600 0.406 0.000 2.779 101 c HA 0.936 5.503 4.570 -0.004 0.000 0.314 101 c C -1.036 173.176 174.090 0.203 0.000 1.231 101 c CA -1.157 55.361 56.329 0.315 0.000 1.652 101 c CB 1.751 44.465 42.510 0.340 0.000 2.198 101 c HN 0.698 nan 8.230 nan 0.000 0.483 102 D N 0.697 121.124 120.400 0.046 0.000 2.342 102 D HA 0.672 5.310 4.640 -0.004 0.000 0.243 102 D C -0.339 175.904 176.300 -0.094 0.000 1.019 102 D CA -0.069 53.933 54.000 0.004 0.000 0.864 102 D CB 2.125 42.928 40.800 0.004 0.000 1.315 102 D HN 0.907 nan 8.370 nan 0.000 0.468 103 V N -1.573 118.330 119.914 -0.019 0.000 2.914 103 V HA 0.934 5.052 4.120 -0.004 0.000 0.314 103 V C 0.633 176.752 176.094 0.042 0.000 1.084 103 V CA -0.765 61.542 62.300 0.011 0.000 0.963 103 V CB 1.467 33.324 31.823 0.057 0.000 1.025 103 V HN 0.512 nan 8.190 nan 0.000 0.432 104 G N 1.535 110.374 108.800 0.065 0.000 2.525 104 G HA2 0.336 4.294 3.960 -0.004 0.000 0.276 104 G HA3 0.336 4.294 3.960 -0.004 0.000 0.276 104 G C 1.114 176.108 174.900 0.157 0.000 1.388 104 G CA 0.195 45.336 45.100 0.069 0.000 1.050 104 G HN 1.647 nan 8.290 nan 0.000 0.520 105 S N -0.750 115.017 115.700 0.111 0.000 2.428 105 S HA -0.122 4.346 4.470 -0.004 0.000 0.230 105 S C 1.590 176.275 174.600 0.141 0.000 1.014 105 S CA 1.604 59.889 58.200 0.141 0.000 0.957 105 S CB -0.195 63.033 63.200 0.047 0.000 0.784 105 S HN 0.635 nan 8.310 nan 0.000 0.499 106 D N -0.722 119.741 120.400 0.106 0.000 2.363 106 D HA -0.124 4.514 4.640 -0.004 0.000 0.220 106 D C -0.081 176.333 176.300 0.191 0.000 0.994 106 D CA 0.048 54.080 54.000 0.052 0.000 0.890 106 D CB -0.859 39.963 40.800 0.036 0.000 0.906 106 D HN 0.493 nan 8.370 nan 0.000 0.530 107 W N 0.256 121.582 121.300 0.042 0.000 3.382 107 W HA -0.203 4.455 4.660 -0.003 0.000 0.323 107 W C -0.262 176.286 176.519 0.047 0.000 1.237 107 W CA -0.592 56.784 57.345 0.051 0.000 0.652 107 W CB -2.660 26.822 29.460 0.037 0.000 2.310 107 W HN 0.057 nan 8.180 nan 0.000 1.304 108 R N -0.073 120.569 120.500 0.237 0.000 2.668 108 R HA 0.561 4.899 4.340 -0.004 0.000 0.279 108 R C 0.217 176.618 176.300 0.168 0.000 0.976 108 R CA -1.161 55.047 56.100 0.181 0.000 0.978 108 R CB 0.713 31.096 30.300 0.137 0.000 1.133 108 R HN -0.157 nan 8.270 nan 0.000 0.484 109 F N 2.599 122.572 119.950 0.037 0.000 2.608 109 F HA -0.046 4.479 4.527 -0.004 0.000 0.380 109 F C 0.290 176.099 175.800 0.015 0.000 1.083 109 F CA 0.661 58.671 58.000 0.016 0.000 1.266 109 F CB 0.418 39.414 39.000 -0.005 0.000 1.076 109 F HN 0.424 nan 8.300 nan 0.000 0.574 110 L N 4.969 125.777 121.223 -0.693 0.000 2.526 110 L HA 0.316 4.654 4.340 -0.004 0.000 0.210 110 L C 0.086 176.495 176.870 -0.768 0.000 1.048 110 L CA -0.086 54.444 54.840 -0.517 0.000 0.852 110 L CB 0.011 41.908 42.059 -0.270 0.000 1.128 110 L HN 0.640 nan 8.230 nan 0.000 0.482 111 R N -0.935 118.865 120.500 -1.166 0.000 2.728 111 R HA 0.649 4.986 4.340 -0.004 0.000 0.274 111 R C -1.127 174.770 176.300 -0.673 0.000 1.032 111 R CA -0.749 54.869 56.100 -0.803 0.000 0.866 111 R CB 1.106 31.123 30.300 -0.471 0.000 1.263 111 R HN -0.092 nan 8.270 nan 0.000 0.475 112 G N 0.360 108.915 108.800 -0.408 0.000 2.690 112 G HA2 0.689 4.647 3.960 -0.004 0.000 0.293 112 G HA3 0.689 4.647 3.960 -0.004 0.000 0.293 112 G C -1.987 172.700 174.900 -0.356 0.000 1.399 112 G CA -0.720 44.302 45.100 -0.131 0.000 0.890 112 G HN 0.351 nan 8.290 nan 0.000 0.485 113 Y N -0.762 119.709 120.300 0.284 0.000 2.512 113 Y HA 0.695 5.243 4.550 -0.004 0.000 0.348 113 Y C -0.365 175.808 175.900 0.456 0.000 0.990 113 Y CA -0.922 57.356 58.100 0.297 0.000 1.033 113 Y CB 2.957 41.548 38.460 0.218 0.000 1.259 113 Y HN 0.791 nan 8.280 nan 0.000 0.461 114 H N 2.004 121.377 119.070 0.505 0.000 3.287 114 H HA 0.404 4.957 4.556 -0.005 0.000 0.330 114 H C -1.603 174.091 175.328 0.610 0.000 1.064 114 H CA -0.562 55.819 56.048 0.555 0.000 1.544 114 H CB 0.898 30.973 29.762 0.522 0.000 1.918 114 H HN 0.712 nan 8.280 nan 0.000 0.477 115 Q N 3.338 123.284 119.800 0.243 0.000 2.462 115 Q HA 0.441 4.778 4.340 -0.004 0.000 0.285 115 Q C -1.770 174.362 176.000 0.221 0.000 1.035 115 Q CA -1.152 54.859 55.803 0.346 0.000 0.799 115 Q CB 2.461 31.398 28.738 0.332 0.000 1.452 115 Q HN 0.387 nan 8.270 nan 0.000 0.404 116 Y N -0.469 119.961 120.300 0.217 0.000 2.545 116 Y HA 0.824 5.370 4.550 -0.006 0.000 0.348 116 Y C -0.642 175.400 175.900 0.237 0.000 1.002 116 Y CA -0.607 57.618 58.100 0.208 0.000 1.039 116 Y CB 2.823 41.420 38.460 0.228 0.000 1.271 116 Y HN 0.917 nan 8.280 nan 0.000 0.467 117 A N 1.494 124.525 122.820 0.352 0.000 2.401 117 A HA 0.712 5.029 4.320 -0.004 0.000 0.310 117 A C -2.431 175.345 177.584 0.320 0.000 1.075 117 A CA -0.690 51.534 52.037 0.312 0.000 0.746 117 A CB 1.232 20.352 19.000 0.200 0.000 1.277 117 A HN 0.618 nan 8.150 nan 0.000 0.425 118 Y N 1.148 121.531 120.300 0.139 0.000 2.350 118 Y HA 0.432 4.979 4.550 -0.004 0.000 0.338 118 Y C -0.071 175.855 175.900 0.042 0.000 0.961 118 Y CA -0.956 57.175 58.100 0.052 0.000 1.100 118 Y CB 1.155 39.607 38.460 -0.013 0.000 1.179 118 Y HN 0.894 nan 8.280 nan 0.000 0.454 119 D N 4.441 124.612 120.400 -0.382 0.000 2.737 119 D HA -0.206 4.432 4.640 -0.004 0.000 0.233 119 D C 1.226 177.447 176.300 -0.132 0.000 1.155 119 D CA 2.055 55.856 54.000 -0.331 0.000 0.667 119 D CB -1.093 39.388 40.800 -0.532 0.000 1.060 119 D HN 1.230 nan 8.370 nan 0.000 0.427 120 G N -1.087 107.691 108.800 -0.036 0.000 2.241 120 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.244 120 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.244 120 G C 0.298 175.220 174.900 0.037 0.000 0.998 120 G CA 0.546 45.647 45.100 0.002 0.000 0.621 120 G HN 0.483 nan 8.290 nan 0.000 0.519 121 K N 1.449 121.881 120.400 0.052 0.000 2.138 121 K HA 0.443 4.760 4.320 -0.004 0.000 0.263 121 K C -0.514 176.188 176.600 0.169 0.000 0.965 121 K CA -0.913 55.428 56.287 0.091 0.000 0.868 121 K CB 1.226 33.769 32.500 0.071 0.000 1.083 121 K HN 0.139 nan 8.250 nan 0.000 0.443 122 D N 1.593 122.091 120.400 0.162 0.000 2.525 122 D HA -0.126 4.512 4.640 -0.004 0.000 0.235 122 D C 0.014 176.476 176.300 0.270 0.000 1.137 122 D CA 0.956 55.081 54.000 0.207 0.000 0.868 122 D CB 0.509 41.403 40.800 0.155 0.000 1.180 122 D HN 0.572 nan 8.370 nan 0.000 0.465 123 Y N 2.611 123.018 120.300 0.180 0.000 2.697 123 Y HA 0.349 4.898 4.550 -0.001 0.000 0.268 123 Y C 0.205 176.155 175.900 0.083 0.000 1.092 123 Y CA 0.052 58.243 58.100 0.153 0.000 1.304 123 Y CB 0.795 39.367 38.460 0.187 0.000 1.446 123 Y HN 0.422 nan 8.280 nan 0.000 0.491 124 I N 0.461 121.150 120.570 0.199 0.000 2.918 124 I HA 0.667 4.835 4.170 -0.004 0.000 0.301 124 I C -1.887 174.446 176.117 0.360 0.000 1.312 124 I CA -0.968 60.391 61.300 0.097 0.000 1.007 124 I CB 2.181 40.078 38.000 -0.172 0.000 1.281 124 I HN 0.132 nan 8.210 nan 0.000 0.440 125 A N 5.333 128.422 122.820 0.448 0.000 2.574 125 A HA 0.634 4.951 4.320 -0.004 0.000 0.297 125 A C -1.854 176.127 177.584 0.662 0.000 1.062 125 A CA -0.526 51.843 52.037 0.553 0.000 0.686 125 A CB 1.503 20.722 19.000 0.364 0.000 1.285 125 A HN 0.627 nan 8.150 nan 0.000 0.403 126 L N 1.639 123.232 121.223 0.617 0.000 2.455 126 L HA 0.268 4.606 4.340 -0.004 0.000 0.272 126 L C 0.527 177.460 176.870 0.105 0.000 1.174 126 L CA 0.778 55.722 54.840 0.173 0.000 0.869 126 L CB 0.133 42.260 42.059 0.113 0.000 1.130 126 L HN 0.683 nan 8.230 nan 0.000 0.474 127 K N 3.278 123.666 120.400 -0.021 0.000 2.090 127 K HA 0.085 4.402 4.320 -0.004 0.000 0.250 127 K C 0.823 177.405 176.600 -0.030 0.000 1.004 127 K CA -0.442 55.847 56.287 0.003 0.000 0.919 127 K CB 0.927 33.420 32.500 -0.011 0.000 1.045 127 K HN 0.681 nan 8.250 nan 0.000 0.471 128 E N 1.259 121.449 120.200 -0.016 0.000 2.130 128 E HA -0.251 4.097 4.350 -0.004 0.000 0.196 128 E C 1.003 177.581 176.600 -0.036 0.000 0.998 128 E CA 1.911 58.289 56.400 -0.037 0.000 0.806 128 E CB 0.096 29.783 29.700 -0.021 0.000 0.738 128 E HN 0.580 nan 8.360 nan 0.000 0.459 129 D N 0.099 120.479 120.400 -0.034 0.000 2.378 129 D HA -0.184 4.454 4.640 -0.004 0.000 0.222 129 D C 1.099 177.369 176.300 -0.050 0.000 0.980 129 D CA 0.517 54.498 54.000 -0.033 0.000 0.907 129 D CB -0.400 40.380 40.800 -0.032 0.000 0.899 129 D HN 0.384 nan 8.370 nan 0.000 0.527 130 L N -1.890 119.285 121.223 -0.080 0.000 4.232 130 L HA -0.275 4.063 4.340 -0.004 0.000 0.415 130 L C 1.078 177.844 176.870 -0.174 0.000 1.168 130 L CA 0.706 55.478 54.840 -0.113 0.000 0.966 130 L CB -1.783 40.257 42.059 -0.032 0.000 2.052 130 L HN 0.140 nan 8.230 nan 0.000 0.887 131 R N -1.839 118.544 120.500 -0.194 0.000 2.541 131 R HA 0.307 4.645 4.340 -0.004 0.000 0.332 131 R C 0.152 176.292 176.300 -0.266 0.000 0.951 131 R CA 0.400 56.383 56.100 -0.194 0.000 1.136 131 R CB 1.088 31.331 30.300 -0.095 0.000 1.449 131 R HN 0.275 nan 8.270 nan 0.000 0.531 132 S N -0.564 114.939 115.700 -0.328 0.000 2.599 132 S HA 0.517 4.985 4.470 -0.004 0.000 0.294 132 S C -1.304 173.069 174.600 -0.378 0.000 1.094 132 S CA -0.755 57.289 58.200 -0.261 0.000 0.931 132 S CB 1.552 64.703 63.200 -0.082 0.000 1.093 132 S HN 0.137 nan 8.310 nan 0.000 0.488 133 W N 0.519 121.877 121.300 0.095 0.000 2.689 133 W HA 0.542 5.202 4.660 -0.001 0.000 0.340 133 W C -0.430 176.118 176.519 0.048 0.000 1.060 133 W CA -0.651 56.759 57.345 0.109 0.000 1.218 133 W CB 1.620 31.150 29.460 0.116 0.000 1.410 133 W HN 0.382 nan 8.180 nan 0.000 0.528 134 T N 2.446 117.192 114.554 0.321 0.000 2.758 134 T HA 0.653 5.000 4.350 -0.004 0.000 0.285 134 T C -0.477 174.272 174.700 0.082 0.000 0.981 134 T CA -0.488 61.708 62.100 0.160 0.000 0.965 134 T CB 0.982 69.933 68.868 0.138 0.000 0.927 134 T HN 0.478 nan 8.240 nan 0.000 0.448 135 A N 1.929 124.736 122.820 -0.022 0.000 2.319 135 A HA 0.766 5.084 4.320 -0.004 0.000 0.310 135 A C 1.071 178.572 177.584 -0.138 0.000 1.152 135 A CA -0.700 51.237 52.037 -0.166 0.000 0.783 135 A CB 0.827 19.666 19.000 -0.267 0.000 1.184 135 A HN 0.919 nan 8.150 nan 0.000 0.474 136 A N 2.116 124.852 122.820 -0.139 0.000 1.975 136 A HA 0.282 4.600 4.320 -0.004 0.000 0.215 136 A C 0.814 178.361 177.584 -0.062 0.000 1.170 136 A CA 1.585 53.586 52.037 -0.059 0.000 0.656 136 A CB -0.188 18.812 19.000 -0.000 0.000 0.821 136 A HN 0.854 nan 8.150 nan 0.000 0.449 137 D N -3.243 117.089 120.400 -0.114 0.000 2.687 137 D HA 0.340 4.977 4.640 -0.004 0.000 0.264 137 D C 0.718 176.914 176.300 -0.173 0.000 1.091 137 D CA -0.685 53.269 54.000 -0.077 0.000 1.123 137 D CB 0.124 40.955 40.800 0.051 0.000 1.407 137 D HN -0.126 nan 8.370 nan 0.000 0.591 138 M N 0.137 119.646 119.600 -0.152 0.000 2.175 138 M HA 0.042 4.520 4.480 -0.004 0.000 0.264 138 M C 2.075 178.161 176.300 -0.357 0.000 1.063 138 M CA 1.484 56.654 55.300 -0.217 0.000 1.119 138 M CB -1.580 30.925 32.600 -0.158 0.000 1.377 138 M HN 0.689 nan 8.290 nan 0.000 0.415 139 A N 0.449 123.024 122.820 -0.408 0.000 1.892 139 A HA -0.085 4.233 4.320 -0.004 0.000 0.218 139 A C 2.400 179.631 177.584 -0.588 0.000 1.188 139 A CA 2.357 54.020 52.037 -0.624 0.000 0.631 139 A CB -0.988 17.601 19.000 -0.685 0.000 0.822 139 A HN 0.486 nan 8.150 nan 0.000 0.447 140 A N -1.568 120.897 122.820 -0.592 0.000 2.067 140 A HA -0.137 4.181 4.320 -0.004 0.000 0.219 140 A C 2.065 179.255 177.584 -0.656 0.000 1.158 140 A CA 1.451 52.963 52.037 -0.876 0.000 0.661 140 A CB -0.377 17.941 19.000 -1.138 0.000 0.801 140 A HN 0.535 nan 8.150 nan 0.000 0.452 141 Q N -0.510 118.960 119.800 -0.551 0.000 2.167 141 Q HA -0.107 4.230 4.340 -0.004 0.000 0.202 141 Q C 2.094 177.672 176.000 -0.703 0.000 0.970 141 Q CA 1.873 57.323 55.803 -0.589 0.000 0.855 141 Q CB -0.643 27.832 28.738 -0.439 0.000 0.911 141 Q HN 0.693 nan 8.270 nan 0.000 0.438 142 T N 0.610 114.823 114.554 -0.567 0.000 2.708 142 T HA -0.112 4.235 4.350 -0.004 0.000 0.266 142 T C 1.911 176.362 174.700 -0.415 0.000 1.037 142 T CA 1.818 63.644 62.100 -0.457 0.000 1.146 142 T CB -0.360 68.108 68.868 -0.666 0.000 0.865 142 T HN 0.308 nan 8.240 nan 0.000 0.435 143 T N 1.648 115.897 114.554 -0.508 0.000 2.720 143 T HA -0.101 4.247 4.350 -0.004 0.000 0.268 143 T C 1.946 176.091 174.700 -0.926 0.000 1.037 143 T CA 1.215 62.901 62.100 -0.689 0.000 1.144 143 T CB -0.195 68.213 68.868 -0.767 0.000 0.864 143 T HN 0.376 nan 8.240 nan 0.000 0.444 144 K N 0.017 119.945 120.400 -0.786 0.000 2.147 144 K HA -0.155 4.163 4.320 -0.004 0.000 0.205 144 K C 2.036 178.477 176.600 -0.266 0.000 1.049 144 K CA 1.427 57.351 56.287 -0.605 0.000 0.936 144 K CB -0.136 32.078 32.500 -0.475 0.000 0.722 144 K HN 0.599 nan 8.250 nan 0.000 0.446 145 H N -0.236 118.713 119.070 -0.201 0.000 2.363 145 H HA -0.014 4.539 4.556 -0.005 0.000 0.301 145 H C 2.009 177.307 175.328 -0.049 0.000 1.074 145 H CA 1.136 57.125 56.048 -0.100 0.000 1.354 145 H CB 0.257 29.953 29.762 -0.109 0.000 1.397 145 H HN 0.117 nan 8.280 nan 0.000 0.516 146 K N 0.179 120.605 120.400 0.044 0.000 2.044 146 K HA -0.207 4.110 4.320 -0.004 0.000 0.210 146 K C 1.720 178.463 176.600 0.238 0.000 1.049 146 K CA 1.526 57.873 56.287 0.101 0.000 0.927 146 K CB -0.090 32.454 32.500 0.074 0.000 0.713 146 K HN 0.346 nan 8.250 nan 0.000 0.443 147 W N 1.493 122.742 121.300 -0.085 0.000 2.418 147 W HA -0.025 4.630 4.660 -0.008 0.000 0.292 147 W C 1.833 178.365 176.519 0.021 0.000 1.213 147 W CA 0.443 57.742 57.345 -0.077 0.000 1.283 147 W CB -0.649 28.641 29.460 -0.284 0.000 1.119 147 W HN 0.192 nan 8.180 nan 0.000 0.542 148 E N -0.103 120.250 120.200 0.255 0.000 2.106 148 E HA -0.125 4.222 4.350 -0.004 0.000 0.192 148 E C 2.302 178.861 176.600 -0.068 0.000 0.984 148 E CA 1.381 57.855 56.400 0.124 0.000 0.806 148 E CB -0.320 29.465 29.700 0.142 0.000 0.750 148 E HN 0.115 nan 8.360 nan 0.000 0.458 149 A N 1.018 123.852 122.820 0.024 0.000 1.969 149 A HA 0.003 4.320 4.320 -0.004 0.000 0.218 149 A C 2.154 179.802 177.584 0.106 0.000 1.169 149 A CA 1.452 53.503 52.037 0.023 0.000 0.635 149 A CB -0.182 18.853 19.000 0.059 0.000 0.810 149 A HN 0.249 nan 8.150 nan 0.000 0.445 150 A N -1.708 121.193 122.820 0.135 0.000 2.379 150 A HA 0.300 4.618 4.320 -0.004 0.000 0.236 150 A C 0.419 178.155 177.584 0.253 0.000 1.272 150 A CA 0.085 52.235 52.037 0.189 0.000 0.886 150 A CB -0.668 18.397 19.000 0.108 0.000 0.962 150 A HN 0.600 nan 8.150 nan 0.000 0.504 151 H N -1.225 117.898 119.070 0.089 0.000 2.604 151 H HA -0.141 4.412 4.556 -0.005 0.000 0.321 151 H C 1.049 176.414 175.328 0.061 0.000 1.132 151 H CA 0.410 56.508 56.048 0.084 0.000 1.129 151 H CB -1.777 28.010 29.762 0.042 0.000 1.526 151 H HN 0.308 nan 8.280 nan 0.000 0.415 152 V N 0.080 120.088 119.914 0.157 0.000 2.358 152 V HA -0.250 3.868 4.120 -0.004 0.000 0.246 152 V C 2.653 178.817 176.094 0.118 0.000 1.047 152 V CA 1.985 64.311 62.300 0.043 0.000 1.035 152 V CB -0.601 31.111 31.823 -0.186 0.000 0.658 152 V HN 0.727 nan 8.190 nan 0.000 0.452 153 A N -0.216 122.764 122.820 0.267 0.000 1.892 153 A HA -0.332 3.986 4.320 -0.004 0.000 0.218 153 A C 2.271 179.843 177.584 -0.019 0.000 1.188 153 A CA 2.332 54.384 52.037 0.025 0.000 0.631 153 A CB -0.594 18.312 19.000 -0.156 0.000 0.822 153 A HN 0.626 nan 8.150 nan 0.000 0.447 154 E N -0.705 119.516 120.200 0.036 0.000 2.153 154 E HA -0.220 4.128 4.350 -0.004 0.000 0.194 154 E C 2.160 178.758 176.600 -0.004 0.000 0.988 154 E CA 1.230 57.643 56.400 0.021 0.000 0.811 154 E CB -0.098 29.648 29.700 0.077 0.000 0.746 154 E HN 0.782 nan 8.360 nan 0.000 0.466 155 Q N -0.036 119.762 119.800 -0.004 0.000 2.187 155 Q HA -0.032 4.306 4.340 -0.004 0.000 0.199 155 Q C 2.309 178.280 176.000 -0.047 0.000 0.957 155 Q CA 0.497 56.279 55.803 -0.034 0.000 0.857 155 Q CB 0.141 28.844 28.738 -0.057 0.000 0.929 155 Q HN 0.354 nan 8.270 nan 0.000 0.453 156 L N 0.557 121.740 121.223 -0.067 0.000 2.056 156 L HA -0.180 4.158 4.340 -0.004 0.000 0.207 156 L C 2.679 179.544 176.870 -0.008 0.000 1.078 156 L CA 1.091 55.892 54.840 -0.066 0.000 0.749 156 L CB -0.208 41.782 42.059 -0.115 0.000 0.901 156 L HN 0.186 nan 8.230 nan 0.000 0.433 157 R N -0.069 120.398 120.500 -0.055 0.000 2.091 157 R HA -0.225 4.113 4.340 -0.004 0.000 0.238 157 R C 2.205 178.433 176.300 -0.121 0.000 1.136 157 R CA 1.592 57.632 56.100 -0.101 0.000 0.959 157 R CB -0.302 29.936 30.300 -0.104 0.000 0.856 157 R HN 0.427 nan 8.270 nan 0.000 0.437 158 A N 0.131 122.911 122.820 -0.066 0.000 1.917 158 A HA -0.251 4.067 4.320 -0.004 0.000 0.219 158 A C 2.032 179.602 177.584 -0.023 0.000 1.182 158 A CA 1.609 53.614 52.037 -0.054 0.000 0.633 158 A CB -0.905 18.081 19.000 -0.024 0.000 0.819 158 A HN 0.677 nan 8.150 nan 0.000 0.448 159 Y N 0.268 120.511 120.300 -0.095 0.000 2.184 159 Y HA -0.053 4.496 4.550 -0.001 0.000 0.290 159 Y C 1.933 177.815 175.900 -0.030 0.000 1.129 159 Y CA 1.686 59.753 58.100 -0.055 0.000 1.144 159 Y CB -0.370 38.049 38.460 -0.068 0.000 0.995 159 Y HN 0.180 nan 8.280 nan 0.000 0.513 160 L N 0.183 121.320 121.223 -0.144 0.000 2.083 160 L HA -0.190 4.148 4.340 -0.004 0.000 0.209 160 L C 1.823 178.479 176.870 -0.357 0.000 1.083 160 L CA 1.822 56.559 54.840 -0.172 0.000 0.752 160 L CB -0.439 41.659 42.059 0.065 0.000 0.899 160 L HN 0.295 nan 8.230 nan 0.000 0.433 161 E N -0.999 118.874 120.200 -0.545 0.000 2.479 161 E HA 0.064 4.411 4.350 -0.004 0.000 0.193 161 E C 1.393 177.799 176.600 -0.324 0.000 1.049 161 E CA 0.336 56.307 56.400 -0.714 0.000 0.870 161 E CB 0.528 29.767 29.700 -0.768 0.000 0.944 161 E HN 0.518 nan 8.360 nan 0.000 0.492 162 G N 0.236 108.894 108.800 -0.237 0.000 2.522 162 G HA2 -0.084 3.874 3.960 -0.004 0.000 0.177 162 G HA3 -0.084 3.874 3.960 -0.004 0.000 0.177 162 G C 1.382 176.202 174.900 -0.134 0.000 1.298 162 G CA 0.187 45.202 45.100 -0.142 0.000 0.670 162 G HN 0.053 nan 8.290 nan 0.000 0.664 163 T N 0.748 115.208 114.554 -0.155 0.000 2.708 163 T HA -0.179 4.169 4.350 -0.004 0.000 0.266 163 T C 2.297 176.875 174.700 -0.203 0.000 1.037 163 T CA 1.556 63.586 62.100 -0.116 0.000 1.146 163 T CB -0.670 68.234 68.868 0.060 0.000 0.865 163 T HN 0.363 nan 8.240 nan 0.000 0.435 164 c N 1.220 119.527 118.600 -0.487 0.000 2.413 164 c HA -0.049 4.519 4.570 -0.004 0.000 0.276 164 c C 2.790 176.830 174.090 -0.084 0.000 1.236 164 c CA 0.580 56.731 56.329 -0.295 0.000 1.735 164 c CB -1.268 41.009 42.510 -0.389 0.000 2.031 164 c HN 0.368 nan 8.230 nan 0.000 0.474 165 V N 0.545 120.417 119.914 -0.069 0.000 2.295 165 V HA -0.208 3.910 4.120 -0.004 0.000 0.246 165 V C 2.525 178.571 176.094 -0.080 0.000 1.049 165 V CA 2.488 64.781 62.300 -0.012 0.000 1.024 165 V CB -0.817 31.042 31.823 0.061 0.000 0.648 165 V HN 0.653 nan 8.190 nan 0.000 0.447 166 E N -0.149 119.995 120.200 -0.093 0.000 2.077 166 E HA -0.220 4.127 4.350 -0.004 0.000 0.193 166 E C 2.219 178.694 176.600 -0.208 0.000 0.989 166 E CA 1.348 57.682 56.400 -0.109 0.000 0.800 166 E CB -0.190 29.464 29.700 -0.076 0.000 0.746 166 E HN 0.582 nan 8.360 nan 0.000 0.452 167 A N 0.947 123.620 122.820 -0.246 0.000 1.898 167 A HA -0.147 4.171 4.320 -0.004 0.000 0.216 167 A C 2.103 179.202 177.584 -0.809 0.000 1.181 167 A CA 1.109 52.831 52.037 -0.525 0.000 0.620 167 A CB -0.636 18.203 19.000 -0.269 0.000 0.819 167 A HN 0.367 nan 8.150 nan 0.000 0.442 168 L N 0.216 121.207 121.223 -0.386 0.000 2.012 168 L HA -0.185 4.152 4.340 -0.004 0.000 0.210 168 L C 2.443 179.049 176.870 -0.441 0.000 1.073 168 L CA 2.042 56.705 54.840 -0.295 0.000 0.748 168 L CB -0.704 41.262 42.059 -0.155 0.000 0.891 168 L HN 0.360 nan 8.230 nan 0.000 0.431 169 R N -0.799 119.452 120.500 -0.416 0.000 2.073 169 R HA -0.195 4.142 4.340 -0.004 0.000 0.234 169 R C 2.432 178.519 176.300 -0.354 0.000 1.134 169 R CA 1.666 57.495 56.100 -0.452 0.000 0.952 169 R CB -0.541 29.661 30.300 -0.164 0.000 0.850 169 R HN 0.404 nan 8.270 nan 0.000 0.433 170 R N 0.197 120.494 120.500 -0.339 0.000 2.103 170 R HA -0.206 4.132 4.340 -0.004 0.000 0.242 170 R C 1.857 178.018 176.300 -0.232 0.000 1.142 170 R CA 1.749 57.677 56.100 -0.287 0.000 0.960 170 R CB -0.205 29.872 30.300 -0.371 0.000 0.858 170 R HN 0.212 nan 8.270 nan 0.000 0.439 171 Y N 0.567 120.709 120.300 -0.262 0.000 2.184 171 Y HA -0.087 4.460 4.550 -0.004 0.000 0.290 171 Y C 2.192 177.729 175.900 -0.605 0.000 1.129 171 Y CA 0.631 58.505 58.100 -0.377 0.000 1.144 171 Y CB -0.767 37.455 38.460 -0.397 0.000 0.995 171 Y HN 0.015 nan 8.280 nan 0.000 0.513 172 L N -0.123 120.825 121.223 -0.458 0.000 2.129 172 L HA -0.248 4.090 4.340 -0.004 0.000 0.212 172 L C 2.294 178.973 176.870 -0.318 0.000 1.087 172 L CA 1.855 56.359 54.840 -0.559 0.000 0.757 172 L CB -0.262 41.242 42.059 -0.926 0.000 0.896 172 L HN 0.185 nan 8.230 nan 0.000 0.434 173 E N -0.486 119.602 120.200 -0.186 0.000 2.276 173 E HA -0.075 4.273 4.350 -0.004 0.000 0.193 173 E C 1.791 178.362 176.600 -0.048 0.000 0.983 173 E CA 0.504 56.892 56.400 -0.020 0.000 0.861 173 E CB 0.168 29.910 29.700 0.069 0.000 0.817 173 E HN 0.310 nan 8.360 nan 0.000 0.485 174 N N -0.332 118.320 118.700 -0.079 0.000 2.333 174 N HA 0.016 4.754 4.740 -0.004 0.000 0.178 174 N C 1.182 176.656 175.510 -0.060 0.000 1.018 174 N CA 1.241 54.287 53.050 -0.007 0.000 0.882 174 N CB -0.022 38.529 38.487 0.105 0.000 0.984 174 N HN 0.190 nan 8.380 nan 0.000 0.434 175 G N 0.683 109.270 108.800 -0.355 0.000 3.518 175 G HA2 0.003 3.961 3.960 -0.004 0.000 0.273 175 G HA3 0.003 3.961 3.960 -0.004 0.000 0.273 175 G C 1.235 175.892 174.900 -0.405 0.000 1.199 175 G CA -0.319 44.398 45.100 -0.638 0.000 0.899 175 G HN 0.168 nan 8.290 nan 0.000 0.533 176 K N 1.549 121.829 120.400 -0.201 0.000 2.044 176 K HA -0.187 4.131 4.320 -0.004 0.000 0.210 176 K C 2.430 178.989 176.600 -0.069 0.000 1.049 176 K CA 1.750 57.976 56.287 -0.101 0.000 0.927 176 K CB 0.054 32.541 32.500 -0.022 0.000 0.713 176 K HN 0.384 nan 8.250 nan 0.000 0.443 177 E N -0.182 119.988 120.200 -0.051 0.000 2.267 177 E HA -0.162 4.186 4.350 -0.004 0.000 0.197 177 E C 1.134 177.711 176.600 -0.038 0.000 0.998 177 E CA 1.668 58.056 56.400 -0.021 0.000 0.830 177 E CB -0.244 29.458 29.700 0.004 0.000 0.751 177 E HN 0.274 nan 8.360 nan 0.000 0.491 178 T N 0.321 114.822 114.554 -0.089 0.000 3.085 178 T HA 0.271 4.619 4.350 -0.004 0.000 0.241 178 T C 1.898 176.515 174.700 -0.140 0.000 0.988 178 T CA 0.235 62.268 62.100 -0.112 0.000 1.117 178 T CB 0.038 68.883 68.868 -0.040 0.000 0.978 178 T HN 0.037 nan 8.240 nan 0.000 0.454 179 L N 0.825 121.940 121.223 -0.179 0.000 2.375 179 L HA 0.219 4.557 4.340 -0.004 0.000 0.215 179 L C 1.998 178.899 176.870 0.052 0.000 1.108 179 L CA 0.915 55.699 54.840 -0.093 0.000 0.830 179 L CB -0.214 41.637 42.059 -0.347 0.000 0.959 179 L HN 0.177 nan 8.230 nan 0.000 0.457 180 Q N 0.581 120.397 119.800 0.027 0.000 2.204 180 Q HA 0.101 4.439 4.340 -0.004 0.000 0.209 180 Q C 0.259 176.363 176.000 0.173 0.000 0.861 180 Q CA -0.243 55.644 55.803 0.139 0.000 0.971 180 Q CB 0.497 29.305 28.738 0.116 0.000 1.095 180 Q HN 0.449 nan 8.270 nan 0.000 0.486 181 R N -0.622 119.979 120.500 0.168 0.000 2.546 181 R HA 0.488 4.826 4.340 -0.004 0.000 0.266 181 R C -0.617 175.851 176.300 0.279 0.000 1.086 181 R CA -0.175 56.025 56.100 0.168 0.000 1.160 181 R CB 0.982 31.334 30.300 0.087 0.000 1.138 181 R HN -0.307 nan 8.270 nan 0.000 0.567 182 T N 1.081 115.781 114.554 0.244 0.000 3.031 182 T HA 0.228 4.575 4.350 -0.004 0.000 0.305 182 T C -1.720 173.142 174.700 0.270 0.000 0.985 182 T CA -0.731 61.544 62.100 0.291 0.000 1.008 182 T CB 1.198 70.194 68.868 0.213 0.000 1.005 182 T HN 0.533 nan 8.240 nan 0.000 0.444 183 D N 2.704 123.313 120.400 0.349 0.000 2.440 183 D HA 0.530 5.167 4.640 -0.004 0.000 0.239 183 D C -0.025 176.421 176.300 0.243 0.000 1.084 183 D CA -0.318 53.839 54.000 0.262 0.000 0.843 183 D CB 1.718 42.661 40.800 0.237 0.000 1.097 183 D HN 0.655 nan 8.370 nan 0.000 0.531 184 A N 3.915 126.834 122.820 0.165 0.000 2.425 184 A HA 0.449 4.766 4.320 -0.004 0.000 0.249 184 A C -2.093 175.512 177.584 0.035 0.000 1.084 184 A CA -0.939 51.145 52.037 0.079 0.000 0.781 184 A CB -0.072 18.987 19.000 0.098 0.000 1.019 184 A HN 0.309 nan 8.150 nan 0.000 0.490 185 P HA 0.122 nan 4.420 nan 0.000 0.268 185 P C -0.868 176.487 177.300 0.091 0.000 1.204 185 P CA 0.149 63.274 63.100 0.041 0.000 0.768 185 P CB 0.456 32.056 31.700 -0.168 0.000 0.842 186 K N 1.986 122.481 120.400 0.159 0.000 2.248 186 K HA 0.373 4.691 4.320 -0.004 0.000 0.281 186 K C 0.328 177.056 176.600 0.214 0.000 1.054 186 K CA -0.302 56.072 56.287 0.145 0.000 0.903 186 K CB 0.729 33.302 32.500 0.121 0.000 1.077 186 K HN 0.492 nan 8.250 nan 0.000 0.474 187 T N 0.464 115.136 114.554 0.196 0.000 2.863 187 T HA 0.497 4.845 4.350 -0.004 0.000 0.285 187 T C -0.486 174.417 174.700 0.339 0.000 1.009 187 T CA -0.955 61.294 62.100 0.248 0.000 0.989 187 T CB 1.535 70.478 68.868 0.125 0.000 1.004 187 T HN 0.778 nan 8.240 nan 0.000 0.455 188 H N 1.082 120.274 119.070 0.203 0.000 2.967 188 H HA 0.590 5.143 4.556 -0.004 0.000 0.318 188 H C -2.001 173.509 175.328 0.302 0.000 1.375 188 H CA -1.373 54.797 56.048 0.203 0.000 1.132 188 H CB 1.568 31.416 29.762 0.143 0.000 1.848 188 H HN 0.724 nan 8.280 nan 0.000 0.524 189 M N 1.847 121.596 119.600 0.248 0.000 2.465 189 M HA 0.402 4.879 4.480 -0.004 0.000 0.316 189 M C -0.978 175.474 176.300 0.253 0.000 1.121 189 M CA -0.575 54.870 55.300 0.242 0.000 0.934 189 M CB 2.244 35.064 32.600 0.367 0.000 1.692 189 M HN 0.904 nan 8.290 nan 0.000 0.444 190 T N -0.711 113.889 114.554 0.077 0.000 2.876 190 T HA 0.486 4.833 4.350 -0.004 0.000 0.289 190 T C -0.996 173.431 174.700 -0.455 0.000 1.014 190 T CA -0.736 61.309 62.100 -0.091 0.000 0.986 190 T CB 1.647 70.552 68.868 0.061 0.000 1.021 190 T HN 0.711 nan 8.240 nan 0.000 0.458 191 H N 1.359 119.924 119.070 -0.842 0.000 2.469 191 H HA 0.475 5.029 4.556 -0.004 0.000 0.342 191 H C -1.290 173.536 175.328 -0.837 0.000 1.115 191 H CA -0.386 55.109 56.048 -0.921 0.000 1.204 191 H CB 1.345 30.384 29.762 -1.204 0.000 1.492 191 H HN 0.885 nan 8.280 nan 0.000 0.499 192 H N 1.749 120.477 119.070 -0.571 0.000 2.877 192 H HA 0.440 4.994 4.556 -0.004 0.000 0.347 192 H C -0.789 174.337 175.328 -0.336 0.000 1.042 192 H CA -0.539 55.344 56.048 -0.275 0.000 1.276 192 H CB 1.784 31.406 29.762 -0.233 0.000 1.681 192 H HN 0.711 nan 8.280 nan 0.000 0.521 193 A N 3.175 126.016 122.820 0.035 0.000 2.478 193 A HA 0.327 4.644 4.320 -0.004 0.000 0.327 193 A C 1.489 179.049 177.584 -0.041 0.000 1.431 193 A CA -0.375 51.669 52.037 0.011 0.000 1.014 193 A CB -0.582 18.481 19.000 0.104 0.000 1.143 193 A HN 0.720 nan 8.150 nan 0.000 0.532 194 V N 1.568 121.420 119.914 -0.105 0.000 2.287 194 V HA -0.029 4.088 4.120 -0.004 0.000 0.248 194 V C 0.979 176.999 176.094 -0.123 0.000 1.053 194 V CA 2.062 64.293 62.300 -0.115 0.000 1.027 194 V CB -1.523 30.217 31.823 -0.139 0.000 0.646 194 V HN 1.255 nan 8.190 nan 0.000 0.447 195 S N -1.909 113.688 115.700 -0.171 0.000 2.757 195 S HA 0.375 4.843 4.470 -0.004 0.000 0.285 195 S C 0.023 174.498 174.600 -0.208 0.000 1.196 195 S CA 0.065 58.144 58.200 -0.201 0.000 0.856 195 S CB 1.051 64.078 63.200 -0.288 0.000 1.212 195 S HN 0.152 nan 8.310 nan 0.000 0.516 196 D N 0.781 121.070 120.400 -0.185 0.000 2.309 196 D HA 0.033 4.670 4.640 -0.004 0.000 0.212 196 D C 1.179 177.470 176.300 -0.015 0.000 0.968 196 D CA 2.003 55.961 54.000 -0.070 0.000 0.882 196 D CB -0.276 40.523 40.800 -0.001 0.000 0.918 196 D HN 0.824 nan 8.370 nan 0.000 0.503 197 H N -2.851 116.219 119.070 -0.000 0.000 3.398 197 H HA 0.494 5.048 4.556 -0.004 0.000 0.260 197 H C -0.041 175.278 175.328 -0.015 0.000 1.189 197 H CA -0.454 55.593 56.048 -0.002 0.000 1.145 197 H CB 0.308 30.068 29.762 -0.003 0.000 1.599 197 H HN -0.133 nan 8.280 nan 0.000 0.615 198 E N 0.305 120.425 120.200 -0.132 0.000 2.416 198 E HA 0.786 5.134 4.350 -0.004 0.000 0.273 198 E C -1.426 175.093 176.600 -0.134 0.000 0.935 198 E CA -1.305 55.047 56.400 -0.081 0.000 0.784 198 E CB 2.666 32.319 29.700 -0.079 0.000 1.301 198 E HN 0.328 nan 8.360 nan 0.000 0.454 199 A N 1.142 123.850 122.820 -0.186 0.000 2.512 199 A HA 0.429 4.747 4.320 -0.004 0.000 0.294 199 A C -0.927 176.388 177.584 -0.448 0.000 1.054 199 A CA -0.741 51.111 52.037 -0.309 0.000 0.756 199 A CB 1.380 20.219 19.000 -0.270 0.000 1.293 199 A HN 0.391 nan 8.150 nan 0.000 0.395 200 T N 2.977 117.261 114.554 -0.451 0.000 2.832 200 T HA 0.519 4.867 4.350 -0.004 0.000 0.296 200 T C -0.056 174.309 174.700 -0.558 0.000 0.968 200 T CA 0.209 62.045 62.100 -0.439 0.000 1.107 200 T CB 0.176 68.864 68.868 -0.300 0.000 0.916 200 T HN 0.442 nan 8.240 nan 0.000 0.517 201 L N 3.460 124.357 121.223 -0.545 0.000 2.322 201 L HA 0.572 4.909 4.340 -0.004 0.000 0.281 201 L C 0.393 177.178 176.870 -0.142 0.000 1.014 201 L CA -0.757 53.833 54.840 -0.418 0.000 0.815 201 L CB 1.663 43.488 42.059 -0.390 0.000 1.247 201 L HN 0.431 nan 8.230 nan 0.000 0.421 202 R N 2.276 122.748 120.500 -0.048 0.000 2.494 202 R HA 0.429 4.766 4.340 -0.004 0.000 0.305 202 R C -1.341 174.996 176.300 0.061 0.000 0.959 202 R CA -0.480 55.595 56.100 -0.042 0.000 0.864 202 R CB 1.712 31.760 30.300 -0.420 0.000 1.159 202 R HN 0.657 nan 8.270 nan 0.000 0.446 203 c N 6.486 125.149 118.600 0.105 0.000 2.223 203 c HA 0.459 5.027 4.570 -0.004 0.000 0.324 203 c C -0.763 173.289 174.090 -0.062 0.000 1.196 203 c CA -0.711 55.602 56.329 -0.026 0.000 1.628 203 c CB -0.785 41.569 42.510 -0.261 0.000 2.229 203 c HN 0.845 nan 8.230 nan 0.000 0.486 204 W N 4.530 125.815 121.300 -0.025 0.000 2.365 204 W HA 0.570 5.227 4.660 -0.004 0.000 0.316 204 W C 0.167 176.759 176.519 0.121 0.000 1.164 204 W CA -0.265 57.110 57.345 0.049 0.000 1.204 204 W CB 1.214 30.551 29.460 -0.204 0.000 1.213 204 W HN 0.860 nan 8.180 nan 0.000 0.539 205 A N 5.147 128.250 122.820 0.471 0.000 2.353 205 A HA 0.858 5.176 4.320 -0.004 0.000 0.299 205 A C -1.425 176.539 177.584 0.633 0.000 1.089 205 A CA -0.569 51.698 52.037 0.384 0.000 0.736 205 A CB 0.698 19.762 19.000 0.105 0.000 1.195 205 A HN 0.677 nan 8.150 nan 0.000 0.447 206 L N 1.106 122.661 121.223 0.554 0.000 2.376 206 L HA 0.568 4.906 4.340 -0.004 0.000 0.258 206 L C 1.031 178.100 176.870 0.331 0.000 1.013 206 L CA -0.759 54.338 54.840 0.429 0.000 0.822 206 L CB 2.094 44.339 42.059 0.310 0.000 1.388 206 L HN 0.931 nan 8.230 nan 0.000 0.413 207 S N 1.099 116.888 115.700 0.148 0.000 3.473 207 S HA -0.227 4.241 4.470 -0.004 0.000 0.339 207 S C -0.197 174.478 174.600 0.126 0.000 1.148 207 S CA 1.017 59.262 58.200 0.074 0.000 0.969 207 S CB -1.212 62.036 63.200 0.080 0.000 0.936 207 S HN 0.479 nan 8.310 nan 0.000 0.530 208 F N -0.350 119.664 119.950 0.108 0.000 2.403 208 F HA 0.810 5.335 4.527 -0.004 0.000 0.326 208 F C -0.532 175.468 175.800 0.332 0.000 1.081 208 F CA -1.331 56.714 58.000 0.075 0.000 1.041 208 F CB 0.600 39.470 39.000 -0.215 0.000 1.234 208 F HN 0.126 nan 8.300 nan 0.000 0.503 209 Y N 2.194 122.753 120.300 0.432 0.000 2.480 209 Y HA 0.505 5.053 4.550 -0.004 0.000 0.329 209 Y C -2.982 173.247 175.900 0.549 0.000 1.127 209 Y CA -2.361 56.027 58.100 0.480 0.000 1.037 209 Y CB 2.256 40.885 38.460 0.282 0.000 1.320 209 Y HN 0.473 nan 8.280 nan 0.000 0.446 210 P HA 0.302 nan 4.420 nan 0.000 0.289 210 P C -0.079 177.233 177.300 0.020 0.000 1.299 210 P CA 0.383 63.095 63.100 -0.647 0.000 0.766 210 P CB 0.750 32.099 31.700 -0.585 0.000 1.226 211 A N -1.197 121.450 122.820 -0.287 0.000 2.019 211 A HA -0.154 4.164 4.320 -0.004 0.000 0.219 211 A C 1.087 178.676 177.584 0.009 0.000 1.164 211 A CA 1.025 52.818 52.037 -0.406 0.000 0.644 211 A CB -1.175 17.241 19.000 -0.974 0.000 0.805 211 A HN 0.624 nan 8.150 nan 0.000 0.449 212 E N -0.214 119.957 120.200 -0.049 0.000 2.417 212 E HA 0.403 4.751 4.350 -0.004 0.000 0.261 212 E C -0.896 175.721 176.600 0.029 0.000 1.000 212 E CA 0.082 56.453 56.400 -0.049 0.000 0.919 212 E CB 0.194 29.821 29.700 -0.121 0.000 0.955 212 E HN 0.464 nan 8.360 nan 0.000 0.455 213 I N 2.490 123.055 120.570 -0.009 0.000 2.984 213 I HA 0.236 4.403 4.170 -0.004 0.000 0.303 213 I C -1.469 174.597 176.117 -0.084 0.000 1.381 213 I CA -0.383 60.876 61.300 -0.067 0.000 0.988 213 I CB 2.587 40.399 38.000 -0.314 0.000 1.307 213 I HN 0.400 nan 8.210 nan 0.000 0.460 214 T N 6.519 121.019 114.554 -0.090 0.000 2.881 214 T HA 0.568 4.916 4.350 -0.004 0.000 0.291 214 T C -0.887 173.768 174.700 -0.076 0.000 0.990 214 T CA -0.407 61.651 62.100 -0.070 0.000 0.976 214 T CB 1.152 69.989 68.868 -0.052 0.000 0.970 214 T HN 0.277 nan 8.240 nan 0.000 0.438 215 L N 4.077 125.258 121.223 -0.070 0.000 2.342 215 L HA 0.625 4.963 4.340 -0.004 0.000 0.276 215 L C 0.268 177.110 176.870 -0.048 0.000 0.997 215 L CA -0.818 53.973 54.840 -0.082 0.000 0.838 215 L CB 1.540 43.544 42.059 -0.091 0.000 1.224 215 L HN 0.744 nan 8.230 nan 0.000 0.416 216 T N -2.234 112.293 114.554 -0.045 0.000 2.876 216 T HA 0.556 4.904 4.350 -0.004 0.000 0.289 216 T C -1.035 173.690 174.700 0.042 0.000 1.014 216 T CA -0.659 61.454 62.100 0.021 0.000 0.986 216 T CB 1.471 70.338 68.868 -0.001 0.000 1.021 216 T HN 0.333 nan 8.240 nan 0.000 0.458 217 W N 1.194 122.561 121.300 0.112 0.000 2.496 217 W HA 0.558 5.215 4.660 -0.004 0.000 0.327 217 W C 0.334 176.934 176.519 0.134 0.000 1.086 217 W CA -0.565 56.882 57.345 0.170 0.000 1.222 217 W CB 1.611 31.169 29.460 0.164 0.000 1.304 217 W HN 0.593 nan 8.180 nan 0.000 0.547 218 Q N 2.447 122.531 119.800 0.473 0.000 2.375 218 Q HA 0.464 4.801 4.340 -0.004 0.000 0.271 218 Q C -0.899 175.167 176.000 0.110 0.000 1.074 218 Q CA -1.301 54.641 55.803 0.231 0.000 0.808 218 Q CB 3.046 31.887 28.738 0.172 0.000 1.327 218 Q HN 0.396 nan 8.270 nan 0.000 0.441 219 R N 2.102 122.549 120.500 -0.089 0.000 2.388 219 R HA 0.170 4.508 4.340 -0.004 0.000 0.314 219 R C -1.180 175.016 176.300 -0.174 0.000 0.959 219 R CA -0.142 55.742 56.100 -0.360 0.000 0.851 219 R CB 0.490 30.453 30.300 -0.562 0.000 1.168 219 R HN 0.628 nan 8.270 nan 0.000 0.472 220 D N 3.682 124.009 120.400 -0.122 0.000 2.746 220 D HA -0.168 4.469 4.640 -0.004 0.000 0.236 220 D C 0.807 177.097 176.300 -0.017 0.000 1.129 220 D CA 1.827 55.798 54.000 -0.049 0.000 0.691 220 D CB -1.254 39.513 40.800 -0.054 0.000 1.077 220 D HN 1.050 nan 8.370 nan 0.000 0.432 221 G N -0.578 108.228 108.800 0.010 0.000 2.234 221 G HA2 -0.386 3.572 3.960 -0.004 0.000 0.260 221 G HA3 -0.386 3.572 3.960 -0.004 0.000 0.260 221 G C 0.161 175.050 174.900 -0.017 0.000 0.987 221 G CA 0.592 45.701 45.100 0.014 0.000 0.625 221 G HN 0.630 nan 8.290 nan 0.000 0.532 222 E N 1.081 121.268 120.200 -0.022 0.000 2.266 222 E HA 0.327 4.675 4.350 -0.004 0.000 0.277 222 E C -0.705 175.886 176.600 -0.015 0.000 1.018 222 E CA -0.758 55.627 56.400 -0.025 0.000 0.840 222 E CB 0.409 30.094 29.700 -0.026 0.000 1.082 222 E HN 0.184 nan 8.360 nan 0.000 0.395 223 D N 3.564 123.953 120.400 -0.018 0.000 2.412 223 D HA -0.052 4.586 4.640 -0.004 0.000 0.257 223 D C -0.245 176.077 176.300 0.037 0.000 1.217 223 D CA 0.526 54.528 54.000 0.003 0.000 0.897 223 D CB 0.865 41.657 40.800 -0.013 0.000 1.132 223 D HN 0.338 nan 8.370 nan 0.000 0.493 224 Q N 2.168 122.022 119.800 0.089 0.000 2.810 224 Q HA 0.118 4.455 4.340 -0.004 0.000 0.236 224 Q C 0.571 176.639 176.000 0.113 0.000 1.278 224 Q CA -0.159 55.708 55.803 0.107 0.000 1.065 224 Q CB 0.234 29.073 28.738 0.169 0.000 1.364 224 Q HN 0.248 nan 8.270 nan 0.000 0.570 225 T N 0.804 115.399 114.554 0.069 0.000 2.698 225 T HA -0.086 4.261 4.350 -0.004 0.000 0.260 225 T C 0.263 174.993 174.700 0.051 0.000 1.044 225 T CA 0.780 62.916 62.100 0.059 0.000 1.149 225 T CB 0.013 68.900 68.868 0.031 0.000 0.864 225 T HN 0.356 nan 8.240 nan 0.000 0.419 226 Q N 1.247 121.068 119.800 0.036 0.000 2.294 226 Q HA 0.334 4.672 4.340 -0.004 0.000 0.257 226 Q C -0.305 175.710 176.000 0.025 0.000 0.955 226 Q CA 0.258 56.077 55.803 0.025 0.000 0.936 226 Q CB 0.762 29.509 28.738 0.015 0.000 1.188 226 Q HN 0.352 nan 8.270 nan 0.000 0.420 227 D N 0.830 121.240 120.400 0.015 0.000 3.343 227 D HA -0.118 4.519 4.640 -0.004 0.000 0.142 227 D C -0.897 175.388 176.300 -0.025 0.000 0.642 227 D CA 0.960 54.956 54.000 -0.007 0.000 0.792 227 D CB -0.874 39.925 40.800 -0.001 0.000 1.379 227 D HN 0.574 nan 8.370 nan 0.000 0.418 228 T N 2.244 116.812 114.554 0.023 0.000 2.870 228 T HA 0.359 4.706 4.350 -0.004 0.000 0.300 228 T C -0.242 174.495 174.700 0.061 0.000 0.989 228 T CA 0.061 62.200 62.100 0.065 0.000 1.139 228 T CB 1.281 70.263 68.868 0.191 0.000 0.920 228 T HN -0.005 nan 8.240 nan 0.000 0.537 229 E N 2.654 122.908 120.200 0.090 0.000 2.133 229 E HA 0.392 4.740 4.350 -0.004 0.000 0.274 229 E C -0.945 175.710 176.600 0.091 0.000 0.930 229 E CA -0.664 55.795 56.400 0.099 0.000 0.770 229 E CB 2.035 31.833 29.700 0.162 0.000 1.104 229 E HN 0.327 nan 8.360 nan 0.000 0.403 230 L N 3.794 124.976 121.223 -0.068 0.000 2.349 230 L HA 0.270 4.607 4.340 -0.004 0.000 0.278 230 L C -0.545 176.094 176.870 -0.384 0.000 0.996 230 L CA -0.917 53.803 54.840 -0.199 0.000 0.825 230 L CB 1.702 43.705 42.059 -0.094 0.000 1.243 230 L HN 0.267 nan 8.230 nan 0.000 0.412 231 V N 1.073 120.546 119.914 -0.735 0.000 2.785 231 V HA 0.527 4.645 4.120 -0.004 0.000 0.300 231 V C 0.262 176.121 176.094 -0.391 0.000 1.062 231 V CA -0.918 60.981 62.300 -0.667 0.000 1.029 231 V CB 1.294 32.480 31.823 -1.061 0.000 1.024 231 V HN 0.804 nan 8.190 nan 0.000 0.477 232 E N 2.293 122.340 120.200 -0.256 0.000 2.480 232 E HA 0.087 4.435 4.350 -0.004 0.000 0.258 232 E C 0.230 176.750 176.600 -0.133 0.000 0.984 232 E CA 0.388 56.692 56.400 -0.160 0.000 0.930 232 E CB 0.071 29.703 29.700 -0.115 0.000 0.936 232 E HN 0.911 nan 8.360 nan 0.000 0.466 233 T N 6.138 120.643 114.554 -0.082 0.000 2.905 233 T HA 0.046 4.394 4.350 -0.004 0.000 0.299 233 T C 0.057 174.772 174.700 0.024 0.000 1.024 233 T CA 0.392 62.494 62.100 0.003 0.000 1.151 233 T CB -0.041 68.828 68.868 0.002 0.000 0.987 233 T HN 0.488 nan 8.240 nan 0.000 0.535 234 R N 3.201 123.771 120.500 0.117 0.000 2.750 234 R HA 0.597 4.935 4.340 -0.004 0.000 0.281 234 R C -3.245 173.222 176.300 0.278 0.000 0.972 234 R CA -2.494 53.697 56.100 0.152 0.000 0.912 234 R CB 1.479 31.838 30.300 0.099 0.000 1.187 234 R HN 0.268 nan 8.270 nan 0.000 0.464 235 P HA 0.098 nan 4.420 nan 0.000 0.280 235 P C -0.106 177.168 177.300 -0.042 0.000 1.244 235 P CA -0.227 62.920 63.100 0.079 0.000 0.784 235 P CB 1.734 33.491 31.700 0.095 0.000 0.913 236 A N 3.011 125.730 122.820 -0.168 0.000 2.016 236 A HA 0.301 4.619 4.320 -0.004 0.000 0.217 236 A C 1.650 179.181 177.584 -0.089 0.000 1.162 236 A CA 1.500 53.478 52.037 -0.098 0.000 0.662 236 A CB -1.182 17.748 19.000 -0.118 0.000 0.812 236 A HN 0.691 nan 8.150 nan 0.000 0.450 237 G N -0.266 108.455 108.800 -0.131 0.000 2.211 237 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.201 237 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.201 237 G C 0.217 175.054 174.900 -0.105 0.000 0.997 237 G CA 0.674 45.718 45.100 -0.093 0.000 0.652 237 G HN 0.816 nan 8.290 nan 0.000 0.500 238 D N -0.046 120.272 120.400 -0.137 0.000 2.538 238 D HA 0.440 5.078 4.640 -0.004 0.000 0.231 238 D C 1.552 177.756 176.300 -0.160 0.000 1.229 238 D CA 0.237 54.165 54.000 -0.120 0.000 0.828 238 D CB -0.278 40.467 40.800 -0.092 0.000 1.035 238 D HN 1.523 nan 8.370 nan 0.000 0.495 239 G N 0.458 109.122 108.800 -0.227 0.000 2.179 239 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.260 239 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.260 239 G C 0.458 175.140 174.900 -0.363 0.000 0.977 239 G CA 0.670 45.605 45.100 -0.276 0.000 0.641 239 G HN 0.810 nan 8.290 nan 0.000 0.533 240 T N -1.775 112.539 114.554 -0.400 0.000 2.949 240 T HA 0.809 5.157 4.350 -0.004 0.000 0.287 240 T C -0.152 174.103 174.700 -0.741 0.000 1.034 240 T CA -0.899 60.972 62.100 -0.381 0.000 1.018 240 T CB 2.281 71.051 68.868 -0.163 0.000 1.135 240 T HN 0.323 nan 8.240 nan 0.000 0.532 241 F N -0.200 119.509 119.950 -0.402 0.000 2.594 241 F HA 0.630 5.154 4.527 -0.004 0.000 0.335 241 F C 0.451 175.773 175.800 -0.797 0.000 1.058 241 F CA -1.068 56.555 58.000 -0.627 0.000 0.981 241 F CB 2.211 40.775 39.000 -0.727 0.000 1.289 241 F HN 0.494 nan 8.300 nan 0.000 0.490 242 Q N 1.313 121.043 119.800 -0.117 0.000 2.331 242 Q HA 0.512 4.849 4.340 -0.004 0.000 0.272 242 Q C -1.368 174.858 176.000 0.377 0.000 1.062 242 Q CA -1.118 54.818 55.803 0.221 0.000 0.806 242 Q CB 3.530 32.436 28.738 0.280 0.000 1.312 242 Q HN 0.476 nan 8.270 nan 0.000 0.431 243 K N 2.196 122.912 120.400 0.526 0.000 2.508 243 K HA 0.562 4.880 4.320 -0.004 0.000 0.260 243 K C -1.774 174.911 176.600 0.142 0.000 0.949 243 K CA -0.639 55.785 56.287 0.228 0.000 0.834 243 K CB 2.093 34.718 32.500 0.209 0.000 1.365 243 K HN 0.717 nan 8.250 nan 0.000 0.437 244 W N 0.666 121.857 121.300 -0.182 0.000 3.029 244 W HA 0.822 5.480 4.660 -0.003 0.000 0.339 244 W C -1.958 174.426 176.519 -0.226 0.000 1.198 244 W CA -1.096 56.008 57.345 -0.402 0.000 1.148 244 W CB 1.302 30.102 29.460 -1.100 0.000 1.451 244 W HN 0.669 nan 8.180 nan 0.000 0.564 245 A N 1.201 124.281 122.820 0.435 0.000 2.455 245 A HA 0.845 5.163 4.320 -0.004 0.000 0.300 245 A C -1.561 176.482 177.584 0.764 0.000 1.040 245 A CA -0.490 51.866 52.037 0.531 0.000 0.697 245 A CB 1.309 20.498 19.000 0.314 0.000 1.265 245 A HN 1.349 nan 8.150 nan 0.000 0.407 246 A N 0.983 124.154 122.820 0.585 0.000 2.401 246 A HA 0.859 5.177 4.320 -0.004 0.000 0.310 246 A C -0.525 176.903 177.584 -0.259 0.000 1.075 246 A CA -0.219 51.906 52.037 0.146 0.000 0.746 246 A CB 1.499 20.496 19.000 -0.006 0.000 1.277 246 A HN 2.195 nan 8.150 nan 0.000 0.425 247 V N -0.127 119.355 119.914 -0.719 0.000 2.709 247 V HA 0.688 4.806 4.120 -0.004 0.000 0.308 247 V C -0.345 175.397 176.094 -0.586 0.000 1.062 247 V CA -0.883 60.990 62.300 -0.710 0.000 0.901 247 V CB 1.147 32.367 31.823 -1.004 0.000 1.003 247 V HN 0.652 nan 8.190 nan 0.000 0.425 248 V N 4.888 124.576 119.914 -0.377 0.000 2.446 248 V HA 0.298 4.416 4.120 -0.004 0.000 0.276 248 V C 0.226 176.107 176.094 -0.355 0.000 1.030 248 V CA 0.173 62.286 62.300 -0.311 0.000 1.033 248 V CB 1.002 32.718 31.823 -0.179 0.000 0.993 248 V HN 0.738 nan 8.190 nan 0.000 0.477 249 V N 8.115 127.779 119.914 -0.416 0.000 2.540 249 V HA 0.380 4.497 4.120 -0.004 0.000 0.302 249 V C -2.326 173.654 176.094 -0.190 0.000 1.035 249 V CA -2.286 59.749 62.300 -0.441 0.000 0.873 249 V CB 2.184 33.548 31.823 -0.764 0.000 0.992 249 V HN 0.675 nan 8.190 nan 0.000 0.428 250 P HA 0.021 nan 4.420 nan 0.000 0.260 250 P C 0.087 177.410 177.300 0.039 0.000 1.172 250 P CA 0.423 63.542 63.100 0.032 0.000 0.760 250 P CB 0.252 31.994 31.700 0.070 0.000 0.773 251 S N 3.005 118.741 115.700 0.059 0.000 2.599 251 S HA 0.154 4.621 4.470 -0.004 0.000 0.303 251 S C 1.753 176.407 174.600 0.089 0.000 1.267 251 S CA 1.402 59.648 58.200 0.076 0.000 1.055 251 S CB -0.677 62.569 63.200 0.076 0.000 0.790 251 S HN 0.923 nan 8.310 nan 0.000 0.500 252 G N 2.865 111.728 108.800 0.105 0.000 2.212 252 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.266 252 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.266 252 G C 0.391 175.365 174.900 0.122 0.000 0.978 252 G CA 0.583 45.746 45.100 0.105 0.000 0.632 252 G HN 0.702 nan 8.290 nan 0.000 0.537 253 Q N -0.496 119.384 119.800 0.133 0.000 2.188 253 Q HA 0.285 4.623 4.340 -0.004 0.000 0.212 253 Q C 1.675 177.820 176.000 0.242 0.000 0.846 253 Q CA 0.061 55.970 55.803 0.178 0.000 0.989 253 Q CB 0.309 29.159 28.738 0.186 0.000 1.114 253 Q HN 0.545 nan 8.270 nan 0.000 0.488 254 E N 1.096 121.425 120.200 0.214 0.000 2.077 254 E HA -0.182 4.166 4.350 -0.004 0.000 0.193 254 E C 1.175 178.001 176.600 0.378 0.000 0.989 254 E CA 1.241 57.789 56.400 0.247 0.000 0.800 254 E CB 0.146 30.063 29.700 0.363 0.000 0.746 254 E HN 0.328 nan 8.360 nan 0.000 0.452 255 Q N -0.085 119.911 119.800 0.328 0.000 2.415 255 Q HA 0.068 4.405 4.340 -0.004 0.000 0.206 255 Q C 0.937 177.088 176.000 0.253 0.000 0.946 255 Q CA 0.186 56.159 55.803 0.283 0.000 0.951 255 Q CB 0.225 29.074 28.738 0.185 0.000 1.026 255 Q HN 0.182 nan 8.270 nan 0.000 0.510 256 R N -0.537 120.143 120.500 0.301 0.000 2.334 256 R HA 0.116 4.453 4.340 -0.004 0.000 0.220 256 R C -0.440 175.906 176.300 0.077 0.000 0.917 256 R CA 0.134 56.330 56.100 0.160 0.000 1.073 256 R CB 0.425 30.775 30.300 0.083 0.000 1.056 256 R HN 0.091 nan 8.270 nan 0.000 0.506 257 Y N 0.410 120.835 120.300 0.208 0.000 2.409 257 Y HA 0.309 4.856 4.550 -0.004 0.000 0.339 257 Y C 0.422 176.545 175.900 0.372 0.000 1.033 257 Y CA -0.911 57.375 58.100 0.310 0.000 1.094 257 Y CB 2.087 40.729 38.460 0.303 0.000 1.210 257 Y HN -0.129 nan 8.280 nan 0.000 0.456 258 T N -0.977 113.875 114.554 0.497 0.000 2.881 258 T HA 0.422 4.770 4.350 -0.004 0.000 0.290 258 T C -0.975 173.749 174.700 0.039 0.000 1.000 258 T CA -0.816 61.418 62.100 0.223 0.000 0.978 258 T CB 0.828 69.759 68.868 0.106 0.000 0.997 258 T HN 0.805 nan 8.240 nan 0.000 0.443 259 c N 4.570 122.917 118.600 -0.422 0.000 2.350 259 c HA 0.581 5.148 4.570 -0.004 0.000 0.348 259 c C -0.300 173.515 174.090 -0.458 0.000 1.260 259 c CA -0.338 55.575 56.329 -0.694 0.000 1.966 259 c CB -0.764 41.097 42.510 -1.082 0.000 2.380 259 c HN 1.004 nan 8.230 nan 0.000 0.535 260 H N 4.736 123.644 119.070 -0.270 0.000 2.646 260 H HA 0.431 4.984 4.556 -0.004 0.000 0.328 260 H C -0.782 174.462 175.328 -0.139 0.000 0.998 260 H CA -0.392 55.567 56.048 -0.147 0.000 1.225 260 H CB 1.670 31.379 29.762 -0.090 0.000 1.457 260 H HN 0.547 nan 8.280 nan 0.000 0.505 261 V N 4.067 123.960 119.914 -0.035 0.000 2.427 261 V HA 0.226 4.344 4.120 -0.004 0.000 0.286 261 V C 0.011 176.089 176.094 -0.026 0.000 1.034 261 V CA -0.664 61.600 62.300 -0.059 0.000 0.893 261 V CB 1.782 33.553 31.823 -0.087 0.000 0.982 261 V HN 0.724 nan 8.190 nan 0.000 0.452 262 Q N 2.998 122.778 119.800 -0.033 0.000 2.337 262 Q HA 0.655 4.992 4.340 -0.004 0.000 0.270 262 Q C -1.360 174.650 176.000 0.017 0.000 1.043 262 Q CA -0.695 55.103 55.803 -0.009 0.000 0.794 262 Q CB 2.893 31.619 28.738 -0.020 0.000 1.281 262 Q HN 0.915 nan 8.270 nan 0.000 0.446 263 H N 0.087 119.106 119.070 -0.084 0.000 3.112 263 H HA 0.104 4.657 4.556 -0.004 0.000 0.347 263 H C -0.041 175.269 175.328 -0.030 0.000 1.188 263 H CA -0.243 55.755 56.048 -0.083 0.000 1.240 263 H CB 1.472 31.161 29.762 -0.123 0.000 1.920 263 H HN 0.665 nan 8.280 nan 0.000 0.535 264 E N 2.421 122.366 120.200 -0.425 0.000 2.114 264 E HA -0.176 4.171 4.350 -0.004 0.000 0.199 264 E C 1.733 178.341 176.600 0.013 0.000 1.008 264 E CA 1.404 57.679 56.400 -0.209 0.000 0.810 264 E CB -0.128 29.408 29.700 -0.273 0.000 0.739 264 E HN 0.796 nan 8.360 nan 0.000 0.456 265 G N 0.299 109.258 108.800 0.264 0.000 2.535 265 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.218 265 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.218 265 G C 0.426 175.444 174.900 0.197 0.000 1.122 265 G CA 0.058 45.351 45.100 0.321 0.000 0.769 265 G HN -0.006 nan 8.290 nan 0.000 0.549 266 L N 1.022 122.346 121.223 0.168 0.000 2.264 266 L HA 0.424 4.762 4.340 -0.004 0.000 0.287 266 L C -1.137 175.770 176.870 0.062 0.000 1.039 266 L CA -2.055 52.845 54.840 0.100 0.000 0.829 266 L CB 1.884 43.998 42.059 0.091 0.000 1.211 266 L HN -0.144 nan 8.230 nan 0.000 0.427 267 P HA -0.141 nan 4.420 nan 0.000 0.216 267 P C -0.559 176.757 177.300 0.026 0.000 1.154 267 P CA 1.457 64.578 63.100 0.035 0.000 0.865 267 P CB 0.248 31.968 31.700 0.033 0.000 0.789 268 K N -1.684 118.732 120.400 0.026 0.000 2.464 268 K HA 0.399 4.717 4.320 -0.004 0.000 0.253 268 K C -2.826 173.787 176.600 0.022 0.000 0.933 268 K CA -2.376 53.924 56.287 0.021 0.000 0.801 268 K CB 1.781 34.292 32.500 0.018 0.000 1.271 268 K HN -0.258 nan 8.250 nan 0.000 0.430 269 P HA 0.040 nan 4.420 nan 0.000 0.263 269 P C -0.806 176.503 177.300 0.015 0.000 1.195 269 P CA 0.079 63.194 63.100 0.025 0.000 0.762 269 P CB 0.389 32.112 31.700 0.039 0.000 0.799 270 L N 2.755 123.975 121.223 -0.006 0.000 2.399 270 L HA 0.452 4.790 4.340 -0.004 0.000 0.266 270 L C 0.554 177.358 176.870 -0.110 0.000 1.114 270 L CA -0.061 54.756 54.840 -0.039 0.000 0.804 270 L CB 0.752 42.790 42.059 -0.034 0.000 1.146 270 L HN 0.279 nan 8.230 nan 0.000 0.451 271 T N 3.430 117.891 114.554 -0.155 0.000 2.906 271 T HA 0.478 4.826 4.350 -0.004 0.000 0.302 271 T C -0.391 174.180 174.700 -0.215 0.000 1.002 271 T CA -0.427 61.478 62.100 -0.325 0.000 0.988 271 T CB 0.810 69.501 68.868 -0.295 0.000 0.972 271 T HN 0.266 nan 8.240 nan 0.000 0.447 272 L N 3.460 124.542 121.223 -0.235 0.000 2.296 272 L HA 0.625 4.963 4.340 -0.004 0.000 0.286 272 L C 0.347 177.200 176.870 -0.027 0.000 1.023 272 L CA -0.794 53.986 54.840 -0.099 0.000 0.812 272 L CB 1.640 43.653 42.059 -0.076 0.000 1.223 272 L HN 0.363 nan 8.230 nan 0.000 0.421 273 R N 3.138 123.676 120.500 0.064 0.000 2.670 273 R HA 0.289 4.626 4.340 -0.004 0.000 0.289 273 R C -1.047 175.397 176.300 0.240 0.000 0.965 273 R CA -0.632 55.568 56.100 0.166 0.000 0.899 273 R CB 2.237 32.606 30.300 0.116 0.000 1.173 273 R HN 0.654 nan 8.270 nan 0.000 0.456 274 W N 5.788 127.174 121.300 0.143 0.000 2.238 274 W HA 0.132 4.789 4.660 -0.004 0.000 0.321 274 W C -0.762 175.808 176.519 0.086 0.000 1.293 274 W CA 0.172 57.596 57.345 0.132 0.000 1.204 274 W CB 0.794 30.364 29.460 0.182 0.000 1.167 274 W HN 0.764 nan 8.180 nan 0.000 0.553 275 E N 0.000 119.665 120.200 -0.892 0.000 2.725 275 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 275 E CA 0.000 55.914 56.400 -0.810 0.000 0.976 275 E CB 0.000 29.474 29.700 -0.377 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440