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 3ft3_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 EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWVAVVVP 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 3.897 3.960 -0.104 0.000 0.244 1 G C 0.000 174.701 174.900 -0.332 0.000 0.946 1 G CA 0.000 44.983 45.100 -0.196 0.000 0.502 2 S N 0.159 115.653 115.700 -0.343 0.000 2.632 2 S HA 0.782 5.189 4.470 -0.104 0.000 0.271 2 S C -0.361 173.906 174.600 -0.556 0.000 1.260 2 S CA -0.602 57.397 58.200 -0.335 0.000 1.010 2 S CB 1.308 64.395 63.200 -0.187 0.000 0.965 2 S HN 0.696 nan 8.310 nan 0.000 0.534 3 H N 0.158 119.128 119.070 -0.166 0.000 2.821 3 H HA 0.638 5.130 4.556 -0.106 0.000 0.373 3 H C -0.624 174.658 175.328 -0.077 0.000 1.165 3 H CA -0.593 55.372 56.048 -0.138 0.000 1.154 3 H CB 2.091 31.716 29.762 -0.229 0.000 1.765 3 H HN 0.880 nan 8.280 nan 0.000 0.549 4 S N 1.487 117.256 115.700 0.115 0.000 2.542 4 S HA 0.605 5.012 4.470 -0.104 0.000 0.293 4 S C -0.390 174.297 174.600 0.145 0.000 1.089 4 S CA -0.972 57.295 58.200 0.112 0.000 0.961 4 S CB 2.479 65.726 63.200 0.079 0.000 1.062 4 S HN 0.617 nan 8.310 nan 0.000 0.483 5 M N 2.677 122.379 119.600 0.170 0.000 2.190 5 M HA 0.575 4.993 4.480 -0.104 0.000 0.312 5 M C -1.248 175.144 176.300 0.154 0.000 0.990 5 M CA -0.346 55.069 55.300 0.193 0.000 0.927 5 M CB 1.341 34.096 32.600 0.259 0.000 1.571 5 M HN 0.857 nan 8.290 nan 0.000 0.427 6 R N 3.342 123.882 120.500 0.067 0.000 2.686 6 R HA 0.531 4.808 4.340 -0.104 0.000 0.283 6 R C -2.011 174.106 176.300 -0.306 0.000 0.978 6 R CA -0.597 55.440 56.100 -0.106 0.000 0.897 6 R CB 2.328 32.505 30.300 -0.204 0.000 1.192 6 R HN 0.669 nan 8.270 nan 0.000 0.457 7 Y N 1.749 121.845 120.300 -0.340 0.000 2.364 7 Y HA 0.439 4.925 4.550 -0.107 0.000 0.340 7 Y C -0.657 174.687 175.900 -0.928 0.000 0.975 7 Y CA -0.634 57.135 58.100 -0.553 0.000 1.089 7 Y CB 1.469 39.556 38.460 -0.623 0.000 1.192 7 Y HN 0.389 nan 8.280 nan 0.000 0.454 8 F N 3.700 123.322 119.950 -0.546 0.000 2.467 8 F HA 0.580 5.051 4.527 -0.094 0.000 0.336 8 F C -1.045 174.355 175.800 -0.668 0.000 1.123 8 F CA -1.062 56.686 58.000 -0.420 0.000 0.964 8 F CB 1.060 39.958 39.000 -0.170 0.000 1.136 8 F HN 0.231 nan 8.300 nan 0.000 0.447 9 F N 0.778 120.788 119.950 0.100 0.000 2.529 9 F HA 0.620 5.093 4.527 -0.090 0.000 0.320 9 F C -0.191 175.549 175.800 -0.099 0.000 1.118 9 F CA -0.838 57.112 58.000 -0.082 0.000 0.915 9 F CB 2.364 41.368 39.000 0.007 0.000 1.161 9 F HN 0.213 nan 8.300 nan 0.000 0.445 10 T N 1.400 115.920 114.554 -0.057 0.000 2.840 10 T HA 0.449 4.736 4.350 -0.104 0.000 0.287 10 T C -0.836 173.879 174.700 0.025 0.000 0.991 10 T CA -0.755 61.343 62.100 -0.003 0.000 0.964 10 T CB 1.705 70.559 68.868 -0.024 0.000 0.954 10 T HN 0.509 nan 8.240 nan 0.000 0.438 11 S N 2.036 117.824 115.700 0.146 0.000 2.503 11 S HA 0.768 5.176 4.470 -0.104 0.000 0.301 11 S C -0.870 173.832 174.600 0.171 0.000 1.087 11 S CA -0.540 57.805 58.200 0.242 0.000 1.042 11 S CB 0.807 64.213 63.200 0.343 0.000 1.043 11 S HN 0.499 nan 8.310 nan 0.000 0.489 12 V N 4.440 124.443 119.914 0.148 0.000 2.447 12 V HA 0.410 4.468 4.120 -0.104 0.000 0.292 12 V C 0.143 176.303 176.094 0.110 0.000 1.021 12 V CA -0.911 61.453 62.300 0.106 0.000 0.850 12 V CB 1.434 33.292 31.823 0.058 0.000 1.005 12 V HN 0.993 nan 8.190 nan 0.000 0.426 13 S N 5.087 120.864 115.700 0.127 0.000 2.572 13 S HA 0.433 4.841 4.470 -0.104 0.000 0.279 13 S C 0.098 174.747 174.600 0.082 0.000 1.341 13 S CA -0.372 57.899 58.200 0.120 0.000 1.043 13 S CB 0.559 63.853 63.200 0.157 0.000 0.887 13 S HN 0.716 nan 8.310 nan 0.000 0.516 14 R N 2.253 122.795 120.500 0.070 0.000 2.629 14 R HA 0.282 4.559 4.340 -0.104 0.000 0.277 14 R C -1.934 174.395 176.300 0.048 0.000 1.637 14 R CA -1.676 54.453 56.100 0.049 0.000 1.663 14 R CB 1.001 31.326 30.300 0.041 0.000 1.228 14 R HN 0.582 nan 8.270 nan 0.000 0.632 15 P HA -0.204 nan 4.420 nan 0.000 0.216 15 P C 1.448 178.770 177.300 0.037 0.000 1.150 15 P CA 1.515 64.647 63.100 0.053 0.000 0.837 15 P CB 0.311 32.050 31.700 0.065 0.000 0.786 16 G N 0.669 109.487 108.800 0.030 0.000 2.783 16 G HA2 -0.277 3.620 3.960 -0.104 0.000 0.225 16 G HA3 -0.277 3.620 3.960 -0.104 0.000 0.225 16 G C 0.951 175.864 174.900 0.022 0.000 1.191 16 G CA 0.946 46.060 45.100 0.022 0.000 0.774 16 G HN 0.450 nan 8.290 nan 0.000 0.632 17 R N -1.615 118.898 120.500 0.023 0.000 2.561 17 R HA 0.506 4.784 4.340 -0.104 0.000 0.266 17 R C -0.137 176.178 176.300 0.025 0.000 1.091 17 R CA 0.287 56.400 56.100 0.021 0.000 0.927 17 R CB 0.790 31.100 30.300 0.016 0.000 1.240 17 R HN 1.423 nan 8.270 nan 0.000 0.449 18 G N 2.326 111.142 108.800 0.026 0.000 2.685 18 G HA2 -0.191 3.706 3.960 -0.104 0.000 0.387 18 G HA3 -0.191 3.706 3.960 -0.104 0.000 0.387 18 G C -0.952 173.971 174.900 0.038 0.000 1.324 18 G CA -0.452 44.666 45.100 0.030 0.000 0.878 18 G HN 0.636 nan 8.290 nan 0.000 0.527 19 E N 0.628 120.854 120.200 0.043 0.000 2.342 19 E HA 0.424 4.711 4.350 -0.104 0.000 0.257 19 E C -2.221 174.422 176.600 0.072 0.000 1.150 19 E CA -1.369 55.063 56.400 0.054 0.000 0.926 19 E CB 0.310 30.041 29.700 0.052 0.000 1.074 19 E HN 0.328 nan 8.360 nan 0.000 0.449 20 P HA -0.028 nan 4.420 nan 0.000 0.267 20 P C -0.520 176.866 177.300 0.143 0.000 1.200 20 P CA -0.044 63.127 63.100 0.119 0.000 0.772 20 P CB 0.399 32.189 31.700 0.149 0.000 0.855 21 R N 3.084 123.659 120.500 0.125 0.000 2.421 21 R HA 0.240 4.518 4.340 -0.104 0.000 0.305 21 R C -1.376 175.049 176.300 0.208 0.000 1.039 21 R CA 0.345 56.518 56.100 0.123 0.000 1.003 21 R CB -1.222 29.116 30.300 0.063 0.000 0.959 21 R HN 0.376 nan 8.270 nan 0.000 0.427 22 F N 5.951 125.936 119.950 0.057 0.000 2.518 22 F HA 0.587 5.061 4.527 -0.089 0.000 0.323 22 F C -1.161 174.701 175.800 0.103 0.000 1.129 22 F CA -1.104 56.952 58.000 0.093 0.000 0.920 22 F CB 1.154 40.248 39.000 0.156 0.000 1.160 22 F HN 0.442 nan 8.300 nan 0.000 0.440 23 I N 5.658 125.904 120.570 -0.540 0.000 2.478 23 I HA 0.624 4.731 4.170 -0.104 0.000 0.287 23 I C -0.969 174.812 176.117 -0.560 0.000 1.042 23 I CA -0.841 60.207 61.300 -0.419 0.000 1.067 23 I CB 1.904 39.775 38.000 -0.215 0.000 1.233 23 I HN 0.774 nan 8.210 nan 0.000 0.431 24 A N 6.571 129.162 122.820 -0.381 0.000 2.343 24 A HA 0.875 5.133 4.320 -0.104 0.000 0.316 24 A C -0.759 176.727 177.584 -0.164 0.000 1.104 24 A CA -0.566 51.304 52.037 -0.278 0.000 0.768 24 A CB 1.538 20.524 19.000 -0.023 0.000 1.213 24 A HN 0.547 nan 8.150 nan 0.000 0.456 25 V N 0.014 119.823 119.914 -0.175 0.000 2.735 25 V HA 0.964 5.022 4.120 -0.104 0.000 0.310 25 V C 0.173 176.222 176.094 -0.075 0.000 1.061 25 V CA -0.184 62.043 62.300 -0.122 0.000 0.913 25 V CB 1.423 33.203 31.823 -0.072 0.000 1.005 25 V HN 1.336 nan 8.190 nan 0.000 0.428 26 G N 2.256 110.886 108.800 -0.284 0.000 2.415 26 G HA2 0.690 4.587 3.960 -0.104 0.000 0.327 26 G HA3 0.690 4.587 3.960 -0.104 0.000 0.327 26 G C -1.846 172.845 174.900 -0.348 0.000 1.182 26 G CA -0.617 44.209 45.100 -0.456 0.000 0.924 26 G HN 0.663 nan 8.290 nan 0.000 0.470 27 Y N 0.413 120.781 120.300 0.113 0.000 2.462 27 Y HA 0.492 4.997 4.550 -0.075 0.000 0.346 27 Y C -0.056 176.087 175.900 0.404 0.000 0.976 27 Y CA -0.755 57.562 58.100 0.362 0.000 1.044 27 Y CB 2.882 41.520 38.460 0.296 0.000 1.230 27 Y HN 0.359 nan 8.280 nan 0.000 0.455 28 V N 4.386 124.606 119.914 0.510 0.000 2.347 28 V HA 0.250 4.307 4.120 -0.104 0.000 0.280 28 V C -0.139 176.158 176.094 0.338 0.000 1.021 28 V CA -0.742 61.721 62.300 0.272 0.000 0.847 28 V CB 0.764 32.610 31.823 0.039 0.000 0.990 28 V HN 0.974 nan 8.190 nan 0.000 0.444 29 D N 3.419 123.981 120.400 0.271 0.000 3.899 29 D HA -0.254 4.323 4.640 -0.104 0.000 0.146 29 D C 0.596 177.071 176.300 0.292 0.000 0.820 29 D CA 1.938 56.076 54.000 0.231 0.000 1.056 29 D CB -0.310 40.634 40.800 0.239 0.000 0.474 29 D HN 0.706 nan 8.370 nan 0.000 0.457 30 D N 0.720 121.329 120.400 0.350 0.000 2.388 30 D HA 0.127 4.705 4.640 -0.104 0.000 0.221 30 D C -0.245 176.486 176.300 0.718 0.000 1.133 30 D CA 0.411 54.673 54.000 0.438 0.000 0.831 30 D CB 0.224 41.180 40.800 0.260 0.000 0.962 30 D HN 0.076 nan 8.370 nan 0.000 0.502 31 T N 0.996 115.956 114.554 0.677 0.000 2.772 31 T HA 0.156 4.443 4.350 -0.104 0.000 0.288 31 T C 0.107 174.998 174.700 0.319 0.000 0.994 31 T CA -0.542 61.856 62.100 0.496 0.000 0.951 31 T CB 2.386 71.510 68.868 0.427 0.000 0.933 31 T HN -0.047 nan 8.240 nan 0.000 0.447 32 Q N 2.405 122.149 119.800 -0.093 0.000 2.337 32 Q HA 0.233 4.510 4.340 -0.104 0.000 0.270 32 Q C -0.140 175.776 176.000 -0.140 0.000 1.002 32 Q CA 0.051 55.511 55.803 -0.572 0.000 0.888 32 Q CB 0.323 28.650 28.738 -0.684 0.000 1.222 32 Q HN 0.837 nan 8.270 nan 0.000 0.400 33 F N 2.241 121.996 119.950 -0.324 0.000 2.819 33 F HA 0.297 4.764 4.527 -0.100 0.000 0.325 33 F C -0.484 175.164 175.800 -0.254 0.000 1.041 33 F CA -0.351 57.419 58.000 -0.383 0.000 1.184 33 F CB 0.302 38.968 39.000 -0.557 0.000 1.019 33 F HN 0.182 nan 8.300 nan 0.000 0.590 34 V N 0.551 119.995 119.914 -0.783 0.000 3.114 34 V HA 0.878 4.935 4.120 -0.104 0.000 0.308 34 V C -0.932 174.998 176.094 -0.274 0.000 1.168 34 V CA -1.146 60.917 62.300 -0.395 0.000 1.015 34 V CB 1.969 33.604 31.823 -0.314 0.000 1.050 34 V HN 0.615 nan 8.190 nan 0.000 0.433 35 R N 1.674 122.116 120.500 -0.096 0.000 2.739 35 R HA 0.843 5.121 4.340 -0.104 0.000 0.271 35 R C -2.189 174.170 176.300 0.099 0.000 1.010 35 R CA -0.633 55.434 56.100 -0.055 0.000 0.897 35 R CB 2.063 32.296 30.300 -0.112 0.000 1.236 35 R HN 0.908 nan 8.270 nan 0.000 0.466 36 F N 1.413 121.322 119.950 -0.068 0.000 2.569 36 F HA 0.491 4.954 4.527 -0.106 0.000 0.312 36 F C -1.583 174.187 175.800 -0.050 0.000 1.109 36 F CA -0.716 57.277 58.000 -0.012 0.000 0.919 36 F CB 2.355 41.403 39.000 0.079 0.000 1.211 36 F HN 0.705 nan 8.300 nan 0.000 0.446 37 D N 2.655 122.635 120.400 -0.699 0.000 2.696 37 D HA 0.185 4.763 4.640 -0.104 0.000 0.251 37 D C 0.581 176.452 176.300 -0.715 0.000 1.188 37 D CA -0.026 53.669 54.000 -0.510 0.000 0.876 37 D CB 2.192 42.816 40.800 -0.294 0.000 1.334 37 D HN 0.565 nan 8.370 nan 0.000 0.540 38 S N 2.551 118.045 115.700 -0.343 0.000 2.419 38 S HA -0.177 4.230 4.470 -0.104 0.000 0.233 38 S C 0.997 175.528 174.600 -0.116 0.000 1.016 38 S CA 0.943 59.067 58.200 -0.126 0.000 0.974 38 S CB 0.067 63.383 63.200 0.193 0.000 0.786 38 S HN 0.386 nan 8.310 nan 0.000 0.492 39 D N 1.982 122.309 120.400 -0.121 0.000 2.347 39 D HA 0.421 4.999 4.640 -0.104 0.000 0.213 39 D C 0.832 177.065 176.300 -0.111 0.000 0.985 39 D CA 0.632 54.581 54.000 -0.085 0.000 0.879 39 D CB -0.017 40.747 40.800 -0.060 0.000 0.919 39 D HN 0.620 nan 8.370 nan 0.000 0.526 40 A N 0.209 122.922 122.820 -0.178 0.000 2.366 40 A HA 0.541 4.798 4.320 -0.104 0.000 0.249 40 A C 1.506 179.018 177.584 -0.121 0.000 1.084 40 A CA 0.283 52.224 52.037 -0.159 0.000 0.794 40 A CB 0.643 19.518 19.000 -0.208 0.000 1.034 40 A HN 0.138 nan 8.150 nan 0.000 0.491 41 A N 0.783 123.552 122.820 -0.086 0.000 1.968 41 A HA -0.007 4.251 4.320 -0.104 0.000 0.217 41 A C 2.378 179.938 177.584 -0.040 0.000 1.169 41 A CA 2.056 54.061 52.037 -0.054 0.000 0.638 41 A CB -0.982 17.991 19.000 -0.044 0.000 0.812 41 A HN 1.657 nan 8.150 nan 0.000 0.446 42 S N -1.482 114.187 115.700 -0.052 0.000 2.402 42 S HA -0.186 4.221 4.470 -0.104 0.000 0.229 42 S C 0.945 175.565 174.600 0.033 0.000 1.021 42 S CA 1.223 59.411 58.200 -0.020 0.000 0.974 42 S CB -0.349 62.829 63.200 -0.036 0.000 0.800 42 S HN 0.529 nan 8.310 nan 0.000 0.484 43 Q N 0.369 120.183 119.800 0.024 0.000 2.461 43 Q HA -0.138 4.140 4.340 -0.104 0.000 0.273 43 Q C -0.728 175.493 176.000 0.368 0.000 1.163 43 Q CA 0.991 56.902 55.803 0.179 0.000 0.929 43 Q CB -1.244 27.590 28.738 0.159 0.000 1.334 43 Q HN 0.653 nan 8.270 nan 0.000 0.499 44 R N -0.272 120.407 120.500 0.299 0.000 2.750 44 R HA 0.497 4.775 4.340 -0.104 0.000 0.281 44 R C 0.260 176.819 176.300 0.431 0.000 0.972 44 R CA -1.372 54.917 56.100 0.316 0.000 0.912 44 R CB 0.832 31.218 30.300 0.142 0.000 1.187 44 R HN 0.154 nan 8.270 nan 0.000 0.464 45 M N 1.915 121.767 119.600 0.421 0.000 2.260 45 M HA 0.006 4.424 4.480 -0.104 0.000 0.348 45 M C -0.567 175.896 176.300 0.271 0.000 1.342 45 M CA 1.236 56.775 55.300 0.399 0.000 1.040 45 M CB 0.196 33.016 32.600 0.367 0.000 1.810 45 M HN 0.368 nan 8.290 nan 0.000 0.453 46 E N 6.866 127.140 120.200 0.124 0.000 2.238 46 E HA 0.506 4.794 4.350 -0.104 0.000 0.267 46 E C -2.517 174.007 176.600 -0.126 0.000 0.887 46 E CA -2.144 54.165 56.400 -0.151 0.000 0.769 46 E CB 1.100 30.715 29.700 -0.141 0.000 1.187 46 E HN 0.454 nan 8.360 nan 0.000 0.416 47 P HA 0.068 nan 4.420 nan 0.000 0.271 47 P C -0.194 177.013 177.300 -0.154 0.000 1.218 47 P CA -0.126 62.908 63.100 -0.110 0.000 0.780 47 P CB 0.939 32.517 31.700 -0.203 0.000 0.901 48 R N 0.481 120.881 120.500 -0.167 0.000 2.541 48 R HA 0.450 4.727 4.340 -0.104 0.000 0.332 48 R C -0.081 176.088 176.300 -0.220 0.000 0.951 48 R CA -0.122 55.864 56.100 -0.190 0.000 1.136 48 R CB 1.133 31.310 30.300 -0.206 0.000 1.449 48 R HN 0.537 nan 8.270 nan 0.000 0.531 49 A N 1.382 124.008 122.820 -0.323 0.000 2.422 49 A HA 0.530 4.787 4.320 -0.104 0.000 0.302 49 A C -2.171 175.134 177.584 -0.465 0.000 1.041 49 A CA -1.331 50.426 52.037 -0.465 0.000 0.708 49 A CB 1.792 20.272 19.000 -0.867 0.000 1.257 49 A HN -0.210 nan 8.150 nan 0.000 0.414 50 P HA -0.192 nan 4.420 nan 0.000 0.216 50 P C 1.442 178.708 177.300 -0.057 0.000 1.154 50 P CA 1.880 64.919 63.100 -0.102 0.000 0.865 50 P CB -0.228 31.478 31.700 0.010 0.000 0.789 51 W N -0.520 120.804 121.300 0.041 0.000 2.465 51 W HA 0.015 4.621 4.660 -0.089 0.000 0.268 51 W C 1.488 178.044 176.519 0.062 0.000 1.242 51 W CA -0.076 57.294 57.345 0.041 0.000 1.248 51 W CB -1.527 27.943 29.460 0.017 0.000 1.118 51 W HN -0.121 nan 8.180 nan 0.000 0.587 52 I N 1.875 122.285 120.570 -0.267 0.000 3.059 52 I HA -0.083 4.024 4.170 -0.104 0.000 0.270 52 I C 2.045 178.257 176.117 0.158 0.000 1.238 52 I CA 1.145 62.386 61.300 -0.099 0.000 1.478 52 I CB -0.345 37.503 38.000 -0.253 0.000 1.097 52 I HN -0.120 nan 8.210 nan 0.000 0.455 53 E N -0.174 120.106 120.200 0.134 0.000 2.409 53 E HA -0.204 4.083 4.350 -0.104 0.000 0.198 53 E C 1.870 178.592 176.600 0.204 0.000 1.024 53 E CA 0.450 56.971 56.400 0.201 0.000 0.861 53 E CB -0.051 29.686 29.700 0.062 0.000 0.788 53 E HN 0.623 nan 8.360 nan 0.000 0.521 54 Q N 0.766 120.669 119.800 0.172 0.000 2.181 54 Q HA -0.113 4.164 4.340 -0.104 0.000 0.205 54 Q C 0.270 176.366 176.000 0.160 0.000 0.980 54 Q CA 0.708 56.605 55.803 0.157 0.000 0.862 54 Q CB 0.033 28.869 28.738 0.162 0.000 0.905 54 Q HN 0.241 nan 8.270 nan 0.000 0.429 55 E N 0.878 121.159 120.200 0.135 0.000 2.384 55 E HA 0.149 4.436 4.350 -0.104 0.000 0.266 55 E C 0.201 176.953 176.600 0.254 0.000 1.012 55 E CA 0.147 56.581 56.400 0.056 0.000 0.901 55 E CB 0.771 30.187 29.700 -0.473 0.000 0.967 55 E HN 0.208 nan 8.360 nan 0.000 0.435 56 G N 2.806 111.747 108.800 0.234 0.000 2.535 56 G HA2 0.172 4.069 3.960 -0.104 0.000 0.282 56 G HA3 0.172 4.069 3.960 -0.104 0.000 0.282 56 G C -1.586 173.550 174.900 0.393 0.000 1.350 56 G CA -0.952 44.322 45.100 0.290 0.000 1.039 56 G HN 0.266 nan 8.290 nan 0.000 0.509 57 P HA -0.156 nan 4.420 nan 0.000 0.216 57 P C 1.869 179.344 177.300 0.291 0.000 1.154 57 P CA 1.723 65.028 63.100 0.340 0.000 0.865 57 P CB 0.132 31.954 31.700 0.204 0.000 0.789 58 E N -0.704 119.621 120.200 0.208 0.000 2.153 58 E HA -0.237 4.051 4.350 -0.104 0.000 0.194 58 E C 2.041 178.700 176.600 0.099 0.000 0.988 58 E CA 1.271 57.757 56.400 0.144 0.000 0.811 58 E CB -1.497 28.279 29.700 0.128 0.000 0.746 58 E HN 0.330 nan 8.360 nan 0.000 0.466 59 Y N 0.604 120.875 120.300 -0.050 0.000 2.114 59 Y HA -0.206 4.278 4.550 -0.110 0.000 0.284 59 Y C 1.996 177.695 175.900 -0.335 0.000 1.143 59 Y CA 2.310 60.246 58.100 -0.273 0.000 1.135 59 Y CB -0.577 37.601 38.460 -0.469 0.000 0.980 59 Y HN -0.021 nan 8.280 nan 0.000 0.499 60 W N 0.490 121.923 121.300 0.223 0.000 2.358 60 W HA -0.152 4.440 4.660 -0.114 0.000 0.303 60 W C 2.315 178.836 176.519 0.004 0.000 1.208 60 W CA 1.271 58.683 57.345 0.113 0.000 1.274 60 W CB -0.735 28.816 29.460 0.152 0.000 1.138 60 W HN 0.153 nan 8.180 nan 0.000 0.515 61 D N -0.213 120.304 120.400 0.195 0.000 2.123 61 D HA -0.144 4.433 4.640 -0.104 0.000 0.196 61 D C 2.419 178.714 176.300 -0.007 0.000 0.992 61 D CA 2.090 56.147 54.000 0.094 0.000 0.833 61 D CB -0.734 40.118 40.800 0.086 0.000 0.954 61 D HN 0.049 nan 8.370 nan 0.000 0.455 62 G N -0.186 108.561 108.800 -0.088 0.000 2.394 62 G HA2 -0.194 3.704 3.960 -0.104 0.000 0.215 62 G HA3 -0.194 3.704 3.960 -0.104 0.000 0.215 62 G C 1.574 176.334 174.900 -0.233 0.000 1.165 62 G CA 0.441 45.441 45.100 -0.166 0.000 0.784 62 G HN 0.187 nan 8.290 nan 0.000 0.535 63 E N 0.578 120.583 120.200 -0.325 0.000 2.152 63 E HA -0.049 4.238 4.350 -0.104 0.000 0.192 63 E C 2.727 179.212 176.600 -0.191 0.000 0.983 63 E CA 1.004 57.211 56.400 -0.321 0.000 0.818 63 E CB -0.646 28.819 29.700 -0.391 0.000 0.758 63 E HN 0.315 nan 8.360 nan 0.000 0.467 64 T N 1.237 115.738 114.554 -0.088 0.000 2.777 64 T HA -0.142 4.146 4.350 -0.104 0.000 0.266 64 T C 1.936 176.545 174.700 -0.152 0.000 1.040 64 T CA 1.358 63.406 62.100 -0.087 0.000 1.141 64 T CB -0.064 68.830 68.868 0.043 0.000 0.868 64 T HN 0.166 nan 8.240 nan 0.000 0.444 65 R N 1.302 121.736 120.500 -0.109 0.000 2.080 65 R HA -0.124 4.153 4.340 -0.104 0.000 0.236 65 R C 2.251 178.470 176.300 -0.135 0.000 1.137 65 R CA 1.644 57.684 56.100 -0.101 0.000 0.943 65 R CB -0.100 30.156 30.300 -0.073 0.000 0.846 65 R HN 0.314 nan 8.270 nan 0.000 0.431 66 K N -0.206 120.094 120.400 -0.166 0.000 2.057 66 K HA -0.083 4.175 4.320 -0.104 0.000 0.206 66 K C 2.022 178.464 176.600 -0.263 0.000 1.050 66 K CA 1.278 57.460 56.287 -0.174 0.000 0.935 66 K CB -0.188 32.179 32.500 -0.221 0.000 0.715 66 K HN 0.080 nan 8.250 nan 0.000 0.439 67 V N 1.800 121.502 119.914 -0.355 0.000 2.667 67 V HA -0.200 3.858 4.120 -0.104 0.000 0.252 67 V C 1.770 177.647 176.094 -0.362 0.000 1.065 67 V CA 1.653 63.732 62.300 -0.369 0.000 1.083 67 V CB -0.181 31.424 31.823 -0.364 0.000 0.692 67 V HN 0.247 nan 8.190 nan 0.000 0.468 68 K N -0.064 120.098 120.400 -0.398 0.000 2.062 68 K HA -0.026 4.232 4.320 -0.104 0.000 0.205 68 K C 2.253 178.735 176.600 -0.196 0.000 1.051 68 K CA 1.293 57.393 56.287 -0.312 0.000 0.941 68 K CB -0.352 32.028 32.500 -0.200 0.000 0.719 68 K HN 0.522 nan 8.250 nan 0.000 0.440 69 A N 1.246 123.994 122.820 -0.121 0.000 1.902 69 A HA -0.195 4.062 4.320 -0.104 0.000 0.217 69 A C 1.786 179.343 177.584 -0.044 0.000 1.181 69 A CA 1.309 53.307 52.037 -0.066 0.000 0.623 69 A CB -0.842 18.140 19.000 -0.029 0.000 0.818 69 A HN 0.342 nan 8.150 nan 0.000 0.443 70 H N 0.224 119.176 119.070 -0.197 0.000 2.353 70 H HA -0.154 4.340 4.556 -0.103 0.000 0.298 70 H C 2.758 177.945 175.328 -0.234 0.000 1.103 70 H CA 1.754 57.708 56.048 -0.158 0.000 1.293 70 H CB -0.015 29.672 29.762 -0.125 0.000 1.372 70 H HN 0.729 nan 8.280 nan 0.000 0.501 71 S N 0.775 116.129 115.700 -0.577 0.000 2.382 71 S HA -0.169 4.238 4.470 -0.104 0.000 0.228 71 S C 1.978 176.355 174.600 -0.371 0.000 1.027 71 S CA 0.875 58.420 58.200 -1.091 0.000 0.991 71 S CB -0.087 62.457 63.200 -1.094 0.000 0.823 71 S HN 0.342 nan 8.310 nan 0.000 0.469 72 Q N 1.089 120.761 119.800 -0.213 0.000 2.119 72 Q HA -0.038 4.240 4.340 -0.104 0.000 0.201 72 Q C 2.426 178.378 176.000 -0.080 0.000 0.972 72 Q CA 1.844 57.580 55.803 -0.110 0.000 0.847 72 Q CB -1.413 27.273 28.738 -0.087 0.000 0.903 72 Q HN 0.659 nan 8.270 nan 0.000 0.433 73 T N 1.047 115.541 114.554 -0.100 0.000 2.684 73 T HA -0.154 4.133 4.350 -0.104 0.000 0.267 73 T C 1.642 176.285 174.700 -0.094 0.000 1.036 73 T CA 1.367 63.391 62.100 -0.127 0.000 1.148 73 T CB -0.313 68.415 68.868 -0.232 0.000 0.863 73 T HN 0.421 nan 8.240 nan 0.000 0.436 74 H N 0.640 119.688 119.070 -0.037 0.000 2.353 74 H HA -0.026 4.470 4.556 -0.100 0.000 0.300 74 H C 2.670 178.023 175.328 0.042 0.000 1.090 74 H CA 1.456 57.539 56.048 0.058 0.000 1.327 74 H CB -0.147 29.683 29.762 0.112 0.000 1.383 74 H HN 0.254 nan 8.280 nan 0.000 0.508 75 R N 1.158 121.723 120.500 0.109 0.000 2.094 75 R HA -0.134 4.143 4.340 -0.104 0.000 0.239 75 R C 2.357 178.674 176.300 0.027 0.000 1.137 75 R CA 1.790 57.927 56.100 0.062 0.000 0.943 75 R CB -0.354 29.958 30.300 0.019 0.000 0.850 75 R HN 0.054 nan 8.270 nan 0.000 0.433 76 V N 1.775 121.686 119.914 -0.006 0.000 2.282 76 V HA -0.276 3.782 4.120 -0.104 0.000 0.249 76 V C 1.860 177.923 176.094 -0.052 0.000 1.057 76 V CA 2.252 64.531 62.300 -0.035 0.000 1.032 76 V CB -0.609 31.186 31.823 -0.047 0.000 0.645 76 V HN 0.402 nan 8.190 nan 0.000 0.447 77 D N -0.026 120.358 120.400 -0.027 0.000 2.117 77 D HA -0.134 4.444 4.640 -0.104 0.000 0.197 77 D C 2.119 178.371 176.300 -0.081 0.000 0.987 77 D CA 1.147 55.118 54.000 -0.047 0.000 0.829 77 D CB -0.356 40.489 40.800 0.076 0.000 0.961 77 D HN 0.344 nan 8.370 nan 0.000 0.460 78 L N 0.430 121.663 121.223 0.017 0.000 2.079 78 L HA -0.124 4.153 4.340 -0.104 0.000 0.210 78 L C 2.487 179.325 176.870 -0.053 0.000 1.081 78 L CA 1.483 56.344 54.840 0.035 0.000 0.752 78 L CB -0.555 41.585 42.059 0.135 0.000 0.896 78 L HN 0.105 nan 8.230 nan 0.000 0.433 79 G N -1.295 107.464 108.800 -0.069 0.000 2.404 79 G HA2 -0.211 3.687 3.960 -0.104 0.000 0.215 79 G HA3 -0.211 3.687 3.960 -0.104 0.000 0.215 79 G C 1.568 176.349 174.900 -0.199 0.000 1.174 79 G CA 1.125 46.166 45.100 -0.098 0.000 0.780 79 G HN 0.270 nan 8.290 nan 0.000 0.537 80 T N 1.578 115.966 114.554 -0.277 0.000 2.708 80 T HA -0.050 4.238 4.350 -0.104 0.000 0.266 80 T C 2.423 176.678 174.700 -0.741 0.000 1.037 80 T CA 0.988 62.787 62.100 -0.501 0.000 1.146 80 T CB -0.249 68.324 68.868 -0.492 0.000 0.865 80 T HN 0.119 nan 8.240 nan 0.000 0.435 81 L N 0.418 121.286 121.223 -0.592 0.000 2.093 81 L HA -0.046 4.231 4.340 -0.104 0.000 0.208 81 L C 2.868 179.577 176.870 -0.269 0.000 1.085 81 L CA 1.171 55.686 54.840 -0.543 0.000 0.755 81 L CB -0.563 40.892 42.059 -1.007 0.000 0.904 81 L HN 0.189 nan 8.230 nan 0.000 0.435 82 R N 0.488 120.842 120.500 -0.243 0.000 2.096 82 R HA -0.176 4.102 4.340 -0.104 0.000 0.240 82 R C 2.288 178.553 176.300 -0.058 0.000 1.139 82 R CA 1.751 57.785 56.100 -0.110 0.000 0.952 82 R CB -0.539 29.699 30.300 -0.104 0.000 0.854 82 R HN 0.393 nan 8.270 nan 0.000 0.436 83 G N -0.290 108.424 108.800 -0.143 0.000 2.446 83 G HA2 -0.277 3.621 3.960 -0.104 0.000 0.217 83 G HA3 -0.277 3.621 3.960 -0.104 0.000 0.217 83 G C 1.000 175.894 174.900 -0.010 0.000 1.168 83 G CA 0.857 45.894 45.100 -0.104 0.000 0.771 83 G HN 0.316 nan 8.290 nan 0.000 0.551 84 Y N -0.159 120.070 120.300 -0.117 0.000 2.181 84 Y HA -0.021 4.466 4.550 -0.105 0.000 0.288 84 Y C 2.231 177.959 175.900 -0.287 0.000 1.146 84 Y CA 0.172 58.132 58.100 -0.234 0.000 1.164 84 Y CB -0.911 37.335 38.460 -0.356 0.000 0.982 84 Y HN 0.316 nan 8.280 nan 0.000 0.515 85 Y N 0.004 120.383 120.300 0.132 0.000 2.471 85 Y HA 0.097 4.585 4.550 -0.103 0.000 0.286 85 Y C 0.389 176.335 175.900 0.077 0.000 1.188 85 Y CA -0.317 57.854 58.100 0.118 0.000 1.286 85 Y CB -0.661 37.904 38.460 0.175 0.000 1.072 85 Y HN 0.038 nan 8.280 nan 0.000 0.517 86 N N 1.538 120.322 118.700 0.139 0.000 2.714 86 N HA -0.225 4.452 4.740 -0.104 0.000 0.253 86 N C -0.836 174.736 175.510 0.103 0.000 1.024 86 N CA 0.730 53.836 53.050 0.094 0.000 0.726 86 N CB -1.159 37.376 38.487 0.080 0.000 0.908 86 N HN 0.524 nan 8.380 nan 0.000 0.542 87 Q N -0.759 119.096 119.800 0.092 0.000 2.204 87 Q HA 0.541 4.818 4.340 -0.104 0.000 0.254 87 Q C 0.305 176.353 176.000 0.080 0.000 0.981 87 Q CA -0.745 55.113 55.803 0.092 0.000 0.897 87 Q CB 1.385 30.147 28.738 0.040 0.000 1.273 87 Q HN 0.290 nan 8.270 nan 0.000 0.464 88 S N 0.206 115.973 115.700 0.113 0.000 2.579 88 S HA -0.021 4.386 4.470 -0.104 0.000 0.275 88 S C 0.469 175.130 174.600 0.102 0.000 1.345 88 S CA -0.094 58.163 58.200 0.095 0.000 1.031 88 S CB 0.542 63.798 63.200 0.094 0.000 0.892 88 S HN 0.627 nan 8.310 nan 0.000 0.529 89 E N 2.367 122.609 120.200 0.071 0.000 2.516 89 E HA 0.020 4.308 4.350 -0.104 0.000 0.199 89 E C 1.792 178.439 176.600 0.079 0.000 1.069 89 E CA 0.675 57.115 56.400 0.067 0.000 0.876 89 E CB -0.113 29.612 29.700 0.042 0.000 0.843 89 E HN 0.709 nan 8.360 nan 0.000 0.530 90 A N 1.214 124.083 122.820 0.081 0.000 1.903 90 A HA 0.141 4.398 4.320 -0.104 0.000 0.213 90 A C 1.541 179.165 177.584 0.066 0.000 1.185 90 A CA 0.839 52.914 52.037 0.063 0.000 0.628 90 A CB -0.324 18.705 19.000 0.049 0.000 0.830 90 A HN 0.253 nan 8.150 nan 0.000 0.446 91 G N -0.554 108.303 108.800 0.095 0.000 2.507 91 G HA2 0.414 4.311 3.960 -0.104 0.000 0.271 91 G HA3 0.414 4.311 3.960 -0.104 0.000 0.271 91 G C -0.080 174.824 174.900 0.007 0.000 1.189 91 G CA 0.342 45.453 45.100 0.018 0.000 0.859 91 G HN 0.277 nan 8.290 nan 0.000 0.542 92 S N 0.193 115.816 115.700 -0.128 0.000 2.523 92 S HA 0.410 4.818 4.470 -0.104 0.000 0.275 92 S C -0.237 174.166 174.600 -0.328 0.000 1.281 92 S CA -0.641 57.499 58.200 -0.101 0.000 1.050 92 S CB 0.010 63.165 63.200 -0.075 0.000 0.937 92 S HN 0.569 nan 8.310 nan 0.000 0.492 93 H N 1.876 120.954 119.070 0.014 0.000 2.855 93 H HA 0.480 4.973 4.556 -0.105 0.000 0.363 93 H C -0.662 174.667 175.328 0.001 0.000 1.185 93 H CA -0.709 55.316 56.048 -0.037 0.000 1.174 93 H CB 1.983 31.759 29.762 0.024 0.000 1.857 93 H HN 0.490 nan 8.280 nan 0.000 0.565 94 T N 1.717 116.298 114.554 0.045 0.000 2.848 94 T HA 0.333 4.620 4.350 -0.104 0.000 0.285 94 T C -0.274 174.515 174.700 0.149 0.000 0.995 94 T CA -0.625 61.517 62.100 0.070 0.000 0.970 94 T CB 1.726 70.590 68.868 -0.008 0.000 0.976 94 T HN 0.171 nan 8.240 nan 0.000 0.441 95 V N 3.643 123.679 119.914 0.202 0.000 2.483 95 V HA 0.518 4.575 4.120 -0.104 0.000 0.295 95 V C -0.312 175.830 176.094 0.081 0.000 1.035 95 V CA -0.722 61.676 62.300 0.163 0.000 0.896 95 V CB 1.736 33.697 31.823 0.230 0.000 0.986 95 V HN 0.827 nan 8.190 nan 0.000 0.447 96 Q N 3.355 123.139 119.800 -0.026 0.000 2.375 96 Q HA 0.667 4.944 4.340 -0.104 0.000 0.271 96 Q C -0.845 175.148 176.000 -0.011 0.000 1.074 96 Q CA -0.710 55.118 55.803 0.042 0.000 0.808 96 Q CB 3.219 32.001 28.738 0.073 0.000 1.327 96 Q HN 0.637 nan 8.270 nan 0.000 0.441 97 R N 2.400 123.014 120.500 0.190 0.000 2.621 97 R HA 0.568 4.846 4.340 -0.104 0.000 0.284 97 R C -1.631 174.854 176.300 0.307 0.000 0.998 97 R CA -0.566 55.688 56.100 0.257 0.000 0.895 97 R CB 1.714 32.283 30.300 0.449 0.000 1.195 97 R HN 0.614 nan 8.270 nan 0.000 0.450 98 M N 5.064 124.760 119.600 0.160 0.000 2.464 98 M HA 0.398 4.815 4.480 -0.104 0.000 0.308 98 M C -2.032 174.352 176.300 0.140 0.000 1.127 98 M CA -0.596 54.684 55.300 -0.034 0.000 0.913 98 M CB 1.828 34.337 32.600 -0.152 0.000 1.689 98 M HN 0.731 nan 8.290 nan 0.000 0.445 99 Y N 1.377 121.764 120.300 0.145 0.000 2.656 99 Y HA 0.891 5.384 4.550 -0.095 0.000 0.334 99 Y C -0.752 175.368 175.900 0.367 0.000 1.179 99 Y CA -0.417 57.876 58.100 0.321 0.000 1.050 99 Y CB 0.880 39.623 38.460 0.471 0.000 1.308 99 Y HN 1.001 nan 8.280 nan 0.000 0.456 100 G N -0.528 108.731 108.800 0.766 0.000 2.327 100 G HA2 0.503 4.400 3.960 -0.104 0.000 0.291 100 G HA3 0.503 4.400 3.960 -0.104 0.000 0.291 100 G C -1.596 173.636 174.900 0.553 0.000 1.290 100 G CA -0.388 45.090 45.100 0.630 0.000 0.857 100 G HN 1.828 nan 8.290 nan 0.000 0.520 101 c N -0.973 117.877 118.600 0.416 0.000 3.086 101 c HA 0.877 5.384 4.570 -0.104 0.000 0.311 101 c C -1.359 172.861 174.090 0.217 0.000 1.260 101 c CA -1.180 55.341 56.329 0.319 0.000 1.426 101 c CB 1.512 44.195 42.510 0.288 0.000 1.826 101 c HN 0.755 nan 8.230 nan 0.000 0.474 102 D N 1.102 121.555 120.400 0.088 0.000 2.252 102 D HA 0.645 5.222 4.640 -0.104 0.000 0.245 102 D C 0.013 176.251 176.300 -0.103 0.000 1.009 102 D CA -0.163 53.842 54.000 0.007 0.000 0.870 102 D CB 2.076 42.873 40.800 -0.005 0.000 1.251 102 D HN 0.891 nan 8.370 nan 0.000 0.460 103 V N -1.121 118.747 119.914 -0.075 0.000 2.732 103 V HA 0.950 5.008 4.120 -0.104 0.000 0.310 103 V C 0.733 176.753 176.094 -0.124 0.000 1.053 103 V CA -0.761 61.479 62.300 -0.100 0.000 0.957 103 V CB 1.414 33.178 31.823 -0.097 0.000 1.018 103 V HN 0.476 nan 8.190 nan 0.000 0.452 104 G N 1.263 110.006 108.800 -0.096 0.000 2.525 104 G HA2 0.380 4.278 3.960 -0.104 0.000 0.287 104 G HA3 0.380 4.278 3.960 -0.104 0.000 0.287 104 G C 0.739 175.608 174.900 -0.052 0.000 1.350 104 G CA 0.056 45.108 45.100 -0.079 0.000 1.039 104 G HN 0.893 nan 8.290 nan 0.000 0.513 105 S N 0.115 115.807 115.700 -0.014 0.000 2.500 105 S HA -0.098 4.309 4.470 -0.104 0.000 0.239 105 S C 1.639 176.370 174.600 0.217 0.000 0.989 105 S CA 1.417 59.657 58.200 0.066 0.000 0.951 105 S CB -0.145 63.082 63.200 0.046 0.000 0.759 105 S HN 0.744 nan 8.310 nan 0.000 0.523 106 D N -1.356 119.150 120.400 0.176 0.000 2.328 106 D HA -0.043 4.535 4.640 -0.104 0.000 0.221 106 D C -0.075 176.445 176.300 0.367 0.000 1.072 106 D CA -0.237 53.898 54.000 0.226 0.000 0.850 106 D CB -0.551 40.323 40.800 0.122 0.000 0.922 106 D HN 0.380 nan 8.370 nan 0.000 0.516 107 W N 0.554 121.870 121.300 0.028 0.000 3.520 107 W HA -0.245 4.354 4.660 -0.102 0.000 0.305 107 W C -0.032 176.506 176.519 0.032 0.000 1.150 107 W CA 0.009 57.373 57.345 0.032 0.000 0.656 107 W CB -2.257 27.212 29.460 0.013 0.000 2.198 107 W HN 0.031 nan 8.180 nan 0.000 1.417 108 R N -0.000 120.610 120.500 0.184 0.000 2.720 108 R HA 0.520 4.797 4.340 -0.104 0.000 0.272 108 R C 0.262 176.637 176.300 0.125 0.000 0.991 108 R CA -1.290 54.903 56.100 0.155 0.000 1.010 108 R CB 0.630 31.010 30.300 0.135 0.000 1.141 108 R HN -0.131 nan 8.270 nan 0.000 0.494 109 F N 2.043 122.009 119.950 0.026 0.000 2.604 109 F HA -0.156 4.308 4.527 -0.105 0.000 0.390 109 F C 0.511 176.312 175.800 0.002 0.000 1.053 109 F CA 0.481 58.486 58.000 0.008 0.000 1.256 109 F CB 0.450 39.449 39.000 -0.003 0.000 0.996 109 F HN 0.429 nan 8.300 nan 0.000 0.564 110 L N 5.362 126.020 121.223 -0.941 0.000 2.586 110 L HA 0.469 4.746 4.340 -0.104 0.000 0.204 110 L C -0.052 176.195 176.870 -1.038 0.000 1.053 110 L CA 0.686 55.090 54.840 -0.726 0.000 0.856 110 L CB -0.010 41.840 42.059 -0.348 0.000 1.192 110 L HN 0.671 nan 8.230 nan 0.000 0.484 111 R N -1.410 118.397 120.500 -1.155 0.000 2.680 111 R HA 0.639 4.916 4.340 -0.104 0.000 0.269 111 R C -1.191 174.832 176.300 -0.461 0.000 1.026 111 R CA -0.309 55.371 56.100 -0.701 0.000 0.889 111 R CB 1.769 31.806 30.300 -0.438 0.000 1.241 111 R HN 0.195 nan 8.270 nan 0.000 0.463 112 G N 0.994 109.632 108.800 -0.270 0.000 2.563 112 G HA2 0.682 4.580 3.960 -0.104 0.000 0.302 112 G HA3 0.682 4.580 3.960 -0.104 0.000 0.302 112 G C -1.817 172.891 174.900 -0.319 0.000 1.301 112 G CA -0.323 44.763 45.100 -0.023 0.000 0.965 112 G HN 0.359 nan 8.290 nan 0.000 0.480 113 Y N 0.249 120.705 120.300 0.260 0.000 2.492 113 Y HA 0.570 5.059 4.550 -0.101 0.000 0.346 113 Y C -0.366 175.771 175.900 0.395 0.000 0.997 113 Y CA -0.987 57.269 58.100 0.260 0.000 1.025 113 Y CB 2.819 41.399 38.460 0.200 0.000 1.263 113 Y HN 0.631 nan 8.280 nan 0.000 0.454 114 H N 3.479 122.811 119.070 0.436 0.000 3.277 114 H HA 0.309 4.804 4.556 -0.102 0.000 0.329 114 H C -1.795 173.841 175.328 0.514 0.000 1.034 114 H CA -0.584 55.759 56.048 0.491 0.000 1.530 114 H CB 1.291 31.308 29.762 0.426 0.000 1.837 114 H HN 0.959 nan 8.280 nan 0.000 0.493 115 Q N 3.998 123.962 119.800 0.273 0.000 2.387 115 Q HA 0.402 4.679 4.340 -0.104 0.000 0.273 115 Q C -1.597 174.606 176.000 0.338 0.000 1.089 115 Q CA -1.259 54.764 55.803 0.366 0.000 0.824 115 Q CB 3.095 32.021 28.738 0.313 0.000 1.367 115 Q HN 0.456 nan 8.270 nan 0.000 0.443 116 Y N 0.132 120.633 120.300 0.335 0.000 2.477 116 Y HA 0.704 5.194 4.550 -0.100 0.000 0.347 116 Y C -1.654 174.464 175.900 0.364 0.000 0.981 116 Y CA -0.602 57.715 58.100 0.362 0.000 1.033 116 Y CB 2.304 41.055 38.460 0.485 0.000 1.245 116 Y HN 0.911 nan 8.280 nan 0.000 0.455 117 A N 4.247 127.228 122.820 0.268 0.000 2.475 117 A HA 0.648 4.906 4.320 -0.104 0.000 0.301 117 A C -2.597 175.160 177.584 0.289 0.000 1.059 117 A CA -0.586 51.647 52.037 0.328 0.000 0.710 117 A CB 1.157 20.274 19.000 0.194 0.000 1.288 117 A HN 0.674 nan 8.150 nan 0.000 0.408 118 Y N 1.196 121.604 120.300 0.179 0.000 2.350 118 Y HA 0.465 4.952 4.550 -0.105 0.000 0.338 118 Y C -0.122 175.791 175.900 0.021 0.000 0.961 118 Y CA -0.811 57.319 58.100 0.050 0.000 1.100 118 Y CB 1.262 39.690 38.460 -0.053 0.000 1.179 118 Y HN 0.891 nan 8.280 nan 0.000 0.454 119 D N 4.343 124.491 120.400 -0.420 0.000 2.751 119 D HA -0.181 4.397 4.640 -0.104 0.000 0.233 119 D C 1.085 177.297 176.300 -0.146 0.000 1.149 119 D CA 2.036 55.810 54.000 -0.376 0.000 0.682 119 D CB -1.195 39.258 40.800 -0.579 0.000 1.068 119 D HN 1.288 nan 8.370 nan 0.000 0.429 120 G N -0.887 107.883 108.800 -0.049 0.000 2.141 120 G HA2 -0.343 3.554 3.960 -0.104 0.000 0.242 120 G HA3 -0.343 3.554 3.960 -0.104 0.000 0.242 120 G C 0.237 175.160 174.900 0.040 0.000 0.982 120 G CA 0.631 45.730 45.100 -0.001 0.000 0.662 120 G HN 0.487 nan 8.290 nan 0.000 0.527 121 K N 0.510 120.955 120.400 0.074 0.000 2.371 121 K HA 0.422 4.679 4.320 -0.104 0.000 0.251 121 K C -0.758 175.964 176.600 0.203 0.000 0.934 121 K CA -1.146 55.211 56.287 0.117 0.000 0.798 121 K CB 1.364 33.925 32.500 0.102 0.000 1.204 121 K HN 0.047 nan 8.250 nan 0.000 0.427 122 D N 1.423 121.943 120.400 0.199 0.000 2.548 122 D HA -0.137 4.441 4.640 -0.104 0.000 0.231 122 D C -0.016 176.493 176.300 0.347 0.000 1.142 122 D CA 0.916 55.069 54.000 0.255 0.000 0.866 122 D CB 0.397 41.313 40.800 0.195 0.000 1.190 122 D HN 0.507 nan 8.370 nan 0.000 0.469 123 Y N 1.889 122.357 120.300 0.281 0.000 2.886 123 Y HA 0.393 4.880 4.550 -0.104 0.000 0.244 123 Y C -0.031 175.983 175.900 0.190 0.000 1.017 123 Y CA -0.068 58.199 58.100 0.277 0.000 1.389 123 Y CB 0.670 39.378 38.460 0.415 0.000 1.477 123 Y HN 0.420 nan 8.280 nan 0.000 0.466 124 I N 0.909 121.647 120.570 0.280 0.000 2.827 124 I HA 0.684 4.791 4.170 -0.104 0.000 0.298 124 I C -1.792 174.604 176.117 0.465 0.000 1.235 124 I CA -1.013 60.385 61.300 0.162 0.000 1.021 124 I CB 2.107 40.008 38.000 -0.165 0.000 1.259 124 I HN 0.213 nan 8.210 nan 0.000 0.427 125 A N 6.005 129.130 122.820 0.509 0.000 2.515 125 A HA 0.664 4.921 4.320 -0.104 0.000 0.298 125 A C -1.773 176.170 177.584 0.598 0.000 1.059 125 A CA -0.525 51.861 52.037 0.582 0.000 0.698 125 A CB 1.715 20.947 19.000 0.386 0.000 1.289 125 A HN 0.626 nan 8.150 nan 0.000 0.404 126 L N 1.488 122.993 121.223 0.470 0.000 2.380 126 L HA 0.380 4.657 4.340 -0.104 0.000 0.273 126 L C 0.470 177.332 176.870 -0.013 0.000 1.138 126 L CA 0.373 55.160 54.840 -0.089 0.000 0.832 126 L CB 0.359 42.279 42.059 -0.232 0.000 1.124 126 L HN 0.731 nan 8.230 nan 0.000 0.454 127 K N 3.202 123.529 120.400 -0.121 0.000 2.118 127 K HA 0.121 4.379 4.320 -0.104 0.000 0.240 127 K C 0.892 177.457 176.600 -0.058 0.000 1.035 127 K CA -0.472 55.791 56.287 -0.040 0.000 0.899 127 K CB 0.495 32.970 32.500 -0.042 0.000 1.085 127 K HN 0.625 nan 8.250 nan 0.000 0.498 128 E N 1.310 121.491 120.200 -0.031 0.000 2.153 128 E HA -0.200 4.087 4.350 -0.104 0.000 0.194 128 E C 1.202 177.775 176.600 -0.044 0.000 0.988 128 E CA 1.478 57.848 56.400 -0.050 0.000 0.811 128 E CB 0.004 29.684 29.700 -0.033 0.000 0.746 128 E HN 0.589 nan 8.360 nan 0.000 0.466 129 D N 0.485 120.859 120.400 -0.043 0.000 2.378 129 D HA -0.168 4.410 4.640 -0.104 0.000 0.222 129 D C 1.088 177.349 176.300 -0.065 0.000 0.980 129 D CA 0.310 54.287 54.000 -0.038 0.000 0.907 129 D CB -0.358 40.420 40.800 -0.036 0.000 0.899 129 D HN 0.217 nan 8.370 nan 0.000 0.527 130 L N -1.739 119.420 121.223 -0.107 0.000 4.232 130 L HA -0.284 3.994 4.340 -0.104 0.000 0.415 130 L C 1.176 177.922 176.870 -0.206 0.000 1.168 130 L CA 0.538 55.283 54.840 -0.158 0.000 0.966 130 L CB -1.649 40.358 42.059 -0.087 0.000 2.052 130 L HN 0.149 nan 8.230 nan 0.000 0.887 131 R N -0.918 119.460 120.500 -0.204 0.000 2.469 131 R HA 0.218 4.496 4.340 -0.104 0.000 0.250 131 R C 0.567 176.747 176.300 -0.201 0.000 0.909 131 R CA 0.784 56.786 56.100 -0.163 0.000 1.050 131 R CB 1.009 31.260 30.300 -0.081 0.000 1.256 131 R HN 0.513 nan 8.270 nan 0.000 0.550 132 S N -1.530 113.985 115.700 -0.309 0.000 2.671 132 S HA 0.553 4.960 4.470 -0.104 0.000 0.277 132 S C -1.556 172.798 174.600 -0.410 0.000 1.165 132 S CA -1.034 57.014 58.200 -0.254 0.000 0.822 132 S CB 1.282 64.452 63.200 -0.050 0.000 1.150 132 S HN 0.167 nan 8.310 nan 0.000 0.479 133 W N 0.138 121.478 121.300 0.065 0.000 2.781 133 W HA 0.640 5.236 4.660 -0.106 0.000 0.345 133 W C -0.565 175.982 176.519 0.046 0.000 1.085 133 W CA -0.540 56.852 57.345 0.079 0.000 1.198 133 W CB 2.087 31.593 29.460 0.077 0.000 1.423 133 W HN 0.575 nan 8.180 nan 0.000 0.532 134 T N 2.486 117.226 114.554 0.310 0.000 2.756 134 T HA 0.622 4.909 4.350 -0.104 0.000 0.290 134 T C -0.304 174.472 174.700 0.125 0.000 0.985 134 T CA -0.405 61.802 62.100 0.178 0.000 0.955 134 T CB 0.632 69.591 68.868 0.152 0.000 0.930 134 T HN 0.476 nan 8.240 nan 0.000 0.451 135 A N 2.223 125.058 122.820 0.027 0.000 2.292 135 A HA 0.749 5.006 4.320 -0.104 0.000 0.319 135 A C 1.244 178.786 177.584 -0.070 0.000 1.206 135 A CA -0.628 51.347 52.037 -0.103 0.000 0.835 135 A CB 0.622 19.511 19.000 -0.185 0.000 1.164 135 A HN 0.934 nan 8.150 nan 0.000 0.505 136 A N 2.041 124.813 122.820 -0.081 0.000 2.072 136 A HA 0.342 4.600 4.320 -0.104 0.000 0.216 136 A C 0.668 178.254 177.584 0.003 0.000 1.156 136 A CA 1.593 53.632 52.037 0.003 0.000 0.701 136 A CB -0.268 18.776 19.000 0.072 0.000 0.816 136 A HN 0.944 nan 8.150 nan 0.000 0.458 137 D N -4.228 116.141 120.400 -0.050 0.000 2.759 137 D HA 0.272 4.850 4.640 -0.104 0.000 0.321 137 D C 0.449 176.684 176.300 -0.109 0.000 1.267 137 D CA -0.637 53.349 54.000 -0.023 0.000 0.933 137 D CB -0.209 40.643 40.800 0.087 0.000 1.431 137 D HN -0.179 nan 8.370 nan 0.000 0.504 138 M N 0.117 119.655 119.600 -0.104 0.000 2.229 138 M HA 0.111 4.528 4.480 -0.104 0.000 0.264 138 M C 2.026 178.163 176.300 -0.271 0.000 1.063 138 M CA 1.657 56.856 55.300 -0.168 0.000 1.114 138 M CB -1.588 30.928 32.600 -0.140 0.000 1.387 138 M HN 0.677 nan 8.290 nan 0.000 0.420 139 A N 0.511 123.152 122.820 -0.298 0.000 1.908 139 A HA -0.027 4.231 4.320 -0.104 0.000 0.218 139 A C 2.436 179.784 177.584 -0.393 0.000 1.181 139 A CA 2.174 53.953 52.037 -0.429 0.000 0.627 139 A CB -0.931 17.800 19.000 -0.447 0.000 0.818 139 A HN 0.472 nan 8.150 nan 0.000 0.445 140 A N -1.243 121.300 122.820 -0.462 0.000 2.019 140 A HA -0.161 4.096 4.320 -0.104 0.000 0.219 140 A C 2.041 179.309 177.584 -0.527 0.000 1.164 140 A CA 1.493 53.031 52.037 -0.832 0.000 0.644 140 A CB -0.424 17.977 19.000 -0.998 0.000 0.805 140 A HN 0.536 nan 8.150 nan 0.000 0.449 141 Q N -0.437 119.142 119.800 -0.368 0.000 2.170 141 Q HA -0.134 4.143 4.340 -0.104 0.000 0.203 141 Q C 2.089 177.921 176.000 -0.281 0.000 0.976 141 Q CA 1.949 57.589 55.803 -0.273 0.000 0.858 141 Q CB -0.802 27.810 28.738 -0.210 0.000 0.907 141 Q HN 0.692 nan 8.270 nan 0.000 0.433 142 T N 0.594 114.931 114.554 -0.362 0.000 2.708 142 T HA -0.103 4.184 4.350 -0.104 0.000 0.266 142 T C 1.931 176.446 174.700 -0.308 0.000 1.037 142 T CA 1.793 63.689 62.100 -0.339 0.000 1.146 142 T CB -0.318 68.211 68.868 -0.565 0.000 0.865 142 T HN 0.310 nan 8.240 nan 0.000 0.435 143 T N 1.600 115.899 114.554 -0.426 0.000 2.746 143 T HA -0.082 4.205 4.350 -0.104 0.000 0.267 143 T C 1.972 176.144 174.700 -0.881 0.000 1.039 143 T CA 1.330 63.013 62.100 -0.695 0.000 1.142 143 T CB -0.185 68.186 68.868 -0.829 0.000 0.866 143 T HN 0.428 nan 8.240 nan 0.000 0.444 144 K N 0.196 120.210 120.400 -0.644 0.000 2.032 144 K HA -0.241 4.016 4.320 -0.104 0.000 0.209 144 K C 2.252 178.684 176.600 -0.280 0.000 1.048 144 K CA 1.855 57.841 56.287 -0.501 0.000 0.927 144 K CB -0.239 32.110 32.500 -0.251 0.000 0.712 144 K HN 0.447 nan 8.250 nan 0.000 0.441 145 H N 0.671 119.586 119.070 -0.259 0.000 2.353 145 H HA -0.081 4.412 4.556 -0.104 0.000 0.300 145 H C 2.024 177.273 175.328 -0.132 0.000 1.090 145 H CA 2.271 58.226 56.048 -0.156 0.000 1.327 145 H CB 0.051 29.726 29.762 -0.145 0.000 1.383 145 H HN 0.195 nan 8.280 nan 0.000 0.508 146 K N -0.644 119.621 120.400 -0.226 0.000 2.057 146 K HA -0.162 4.095 4.320 -0.104 0.000 0.207 146 K C 1.543 178.117 176.600 -0.044 0.000 1.049 146 K CA 1.538 57.723 56.287 -0.169 0.000 0.931 146 K CB -0.205 32.249 32.500 -0.075 0.000 0.714 146 K HN 0.344 nan 8.250 nan 0.000 0.440 147 W N 1.651 122.733 121.300 -0.363 0.000 2.518 147 W HA 0.033 4.630 4.660 -0.106 0.000 0.273 147 W C 1.763 178.148 176.519 -0.223 0.000 1.247 147 W CA 0.399 57.524 57.345 -0.366 0.000 1.288 147 W CB -0.421 28.611 29.460 -0.713 0.000 1.107 147 W HN 0.246 nan 8.180 nan 0.000 0.586 148 E N -0.036 120.157 120.200 -0.011 0.000 2.072 148 E HA -0.112 4.175 4.350 -0.104 0.000 0.191 148 E C 2.330 178.753 176.600 -0.297 0.000 0.985 148 E CA 1.376 57.754 56.400 -0.037 0.000 0.801 148 E CB -0.327 29.362 29.700 -0.019 0.000 0.750 148 E HN 0.088 nan 8.360 nan 0.000 0.452 149 A N 1.012 123.608 122.820 -0.373 0.000 1.969 149 A HA -0.024 4.234 4.320 -0.104 0.000 0.218 149 A C 2.148 179.485 177.584 -0.411 0.000 1.169 149 A CA 1.518 53.310 52.037 -0.410 0.000 0.635 149 A CB -0.216 18.545 19.000 -0.400 0.000 0.810 149 A HN 0.255 nan 8.150 nan 0.000 0.445 150 A N -1.904 120.748 122.820 -0.279 0.000 2.345 150 A HA 0.388 4.646 4.320 -0.104 0.000 0.225 150 A C 0.550 178.095 177.584 -0.066 0.000 1.243 150 A CA 0.421 52.375 52.037 -0.139 0.000 0.875 150 A CB -0.647 18.308 19.000 -0.075 0.000 0.929 150 A HN 0.696 nan 8.150 nan 0.000 0.502 151 H N -2.184 116.894 119.070 0.014 0.000 2.713 151 H HA -0.157 4.337 4.556 -0.105 0.000 0.311 151 H C 1.045 176.383 175.328 0.016 0.000 1.175 151 H CA 0.303 56.369 56.048 0.030 0.000 1.143 151 H CB -2.299 27.463 29.762 0.000 0.000 1.434 151 H HN 0.210 nan 8.280 nan 0.000 0.418 152 V N -0.530 119.432 119.914 0.080 0.000 2.343 152 V HA -0.334 3.723 4.120 -0.104 0.000 0.247 152 V C 2.611 178.769 176.094 0.106 0.000 1.051 152 V CA 2.138 64.429 62.300 -0.015 0.000 1.036 152 V CB -0.886 30.788 31.823 -0.248 0.000 0.654 152 V HN 0.807 nan 8.190 nan 0.000 0.451 153 A N 0.052 123.036 122.820 0.273 0.000 1.892 153 A HA -0.279 3.978 4.320 -0.104 0.000 0.218 153 A C 2.112 179.685 177.584 -0.019 0.000 1.188 153 A CA 2.204 54.265 52.037 0.040 0.000 0.631 153 A CB -0.572 18.378 19.000 -0.085 0.000 0.822 153 A HN 0.553 nan 8.150 nan 0.000 0.447 154 E N 0.176 120.396 120.200 0.034 0.000 2.058 154 E HA -0.213 4.075 4.350 -0.104 0.000 0.194 154 E C 2.219 178.811 176.600 -0.014 0.000 0.997 154 E CA 1.779 58.182 56.400 0.004 0.000 0.801 154 E CB -0.453 29.264 29.700 0.028 0.000 0.746 154 E HN 0.797 nan 8.360 nan 0.000 0.450 155 Q N -0.337 119.457 119.800 -0.010 0.000 2.084 155 Q HA -0.141 4.136 4.340 -0.104 0.000 0.202 155 Q C 2.082 178.066 176.000 -0.027 0.000 0.978 155 Q CA 0.998 56.782 55.803 -0.032 0.000 0.844 155 Q CB -0.203 28.494 28.738 -0.069 0.000 0.898 155 Q HN 0.164 nan 8.270 nan 0.000 0.426 156 L N 0.936 122.129 121.223 -0.050 0.000 2.093 156 L HA -0.121 4.156 4.340 -0.104 0.000 0.208 156 L C 2.375 179.272 176.870 0.044 0.000 1.085 156 L CA 1.671 56.493 54.840 -0.030 0.000 0.755 156 L CB -0.510 41.490 42.059 -0.098 0.000 0.904 156 L HN 0.091 nan 8.230 nan 0.000 0.435 157 R N -0.700 119.786 120.500 -0.024 0.000 2.081 157 R HA -0.148 4.130 4.340 -0.104 0.000 0.235 157 R C 2.136 178.391 176.300 -0.074 0.000 1.131 157 R CA 1.366 57.427 56.100 -0.064 0.000 0.960 157 R CB -0.285 29.955 30.300 -0.100 0.000 0.856 157 R HN 0.398 nan 8.270 nan 0.000 0.436 158 A N 0.361 123.160 122.820 -0.034 0.000 1.908 158 A HA -0.244 4.014 4.320 -0.104 0.000 0.218 158 A C 2.034 179.632 177.584 0.023 0.000 1.181 158 A CA 1.514 53.535 52.037 -0.026 0.000 0.627 158 A CB -0.959 18.039 19.000 -0.004 0.000 0.818 158 A HN 0.664 nan 8.150 nan 0.000 0.445 159 Y N 0.533 120.812 120.300 -0.034 0.000 2.114 159 Y HA -0.170 4.316 4.550 -0.107 0.000 0.284 159 Y C 1.923 177.860 175.900 0.061 0.000 1.143 159 Y CA 2.012 60.123 58.100 0.018 0.000 1.135 159 Y CB -0.422 38.038 38.460 -0.000 0.000 0.980 159 Y HN 0.198 nan 8.280 nan 0.000 0.499 160 L N 0.185 121.379 121.223 -0.048 0.000 2.046 160 L HA -0.185 4.092 4.340 -0.104 0.000 0.208 160 L C 2.218 179.032 176.870 -0.094 0.000 1.077 160 L CA 1.841 56.644 54.840 -0.061 0.000 0.747 160 L CB -0.518 41.642 42.059 0.167 0.000 0.896 160 L HN 0.268 nan 8.230 nan 0.000 0.432 161 E N -0.558 119.457 120.200 -0.308 0.000 2.435 161 E HA -0.006 4.281 4.350 -0.104 0.000 0.195 161 E C 1.512 177.984 176.600 -0.213 0.000 1.029 161 E CA 0.485 56.550 56.400 -0.558 0.000 0.865 161 E CB 0.226 29.482 29.700 -0.739 0.000 0.833 161 E HN 0.557 nan 8.360 nan 0.000 0.510 162 G N 0.161 108.881 108.800 -0.134 0.000 2.542 162 G HA2 -0.063 3.835 3.960 -0.104 0.000 0.208 162 G HA3 -0.063 3.835 3.960 -0.104 0.000 0.208 162 G C 1.230 176.117 174.900 -0.021 0.000 1.976 162 G CA 0.295 45.360 45.100 -0.058 0.000 0.722 162 G HN 0.002 nan 8.290 nan 0.000 0.798 163 T N 0.678 115.240 114.554 0.015 0.000 2.620 163 T HA -0.312 3.975 4.350 -0.104 0.000 0.267 163 T C 2.282 177.037 174.700 0.091 0.000 1.044 163 T CA 1.922 64.102 62.100 0.134 0.000 1.161 163 T CB -0.796 68.211 68.868 0.232 0.000 0.862 163 T HN 0.400 nan 8.240 nan 0.000 0.438 164 c N 1.716 120.136 118.600 -0.300 0.000 2.398 164 c HA -0.095 4.412 4.570 -0.104 0.000 0.276 164 c C 2.925 177.053 174.090 0.062 0.000 1.222 164 c CA 1.353 57.545 56.329 -0.227 0.000 1.746 164 c CB -1.344 40.857 42.510 -0.516 0.000 2.039 164 c HN 0.574 nan 8.230 nan 0.000 0.470 165 V N -0.735 119.212 119.914 0.056 0.000 2.591 165 V HA -0.077 3.980 4.120 -0.104 0.000 0.249 165 V C 2.158 178.285 176.094 0.054 0.000 1.053 165 V CA 2.158 64.515 62.300 0.096 0.000 1.068 165 V CB -1.156 30.761 31.823 0.157 0.000 0.689 165 V HN 0.595 nan 8.190 nan 0.000 0.462 166 E N 0.016 120.234 120.200 0.030 0.000 2.058 166 E HA -0.215 4.073 4.350 -0.104 0.000 0.194 166 E C 1.859 178.342 176.600 -0.194 0.000 0.997 166 E CA 2.149 58.505 56.400 -0.072 0.000 0.801 166 E CB -0.314 29.325 29.700 -0.101 0.000 0.746 166 E HN 0.771 nan 8.360 nan 0.000 0.450 167 W N 0.603 121.819 121.300 -0.140 0.000 2.418 167 W HA -0.067 4.531 4.660 -0.104 0.000 0.292 167 W C 2.149 178.324 176.519 -0.573 0.000 1.213 167 W CA 0.136 57.253 57.345 -0.381 0.000 1.283 167 W CB -0.435 28.859 29.460 -0.277 0.000 1.119 167 W HN 0.114 nan 8.180 nan 0.000 0.542 168 L N 1.205 122.414 121.223 -0.024 0.000 2.042 168 L HA -0.184 4.093 4.340 -0.104 0.000 0.210 168 L C 2.286 179.096 176.870 -0.100 0.000 1.076 168 L CA 1.925 56.767 54.840 0.003 0.000 0.749 168 L CB -0.847 41.251 42.059 0.065 0.000 0.893 168 L HN -0.050 nan 8.230 nan 0.000 0.432 169 R N -0.946 119.512 120.500 -0.069 0.000 2.081 169 R HA -0.167 4.110 4.340 -0.104 0.000 0.235 169 R C 2.479 178.797 176.300 0.029 0.000 1.131 169 R CA 1.550 57.679 56.100 0.049 0.000 0.960 169 R CB -0.428 29.979 30.300 0.178 0.000 0.856 169 R HN 0.407 nan 8.270 nan 0.000 0.436 170 R N 0.134 120.545 120.500 -0.147 0.000 2.073 170 R HA -0.175 4.102 4.340 -0.104 0.000 0.234 170 R C 1.916 178.186 176.300 -0.050 0.000 1.134 170 R CA 1.641 57.637 56.100 -0.173 0.000 0.952 170 R CB -0.251 29.810 30.300 -0.400 0.000 0.850 170 R HN 0.193 nan 8.270 nan 0.000 0.433 171 Y N 1.065 121.345 120.300 -0.034 0.000 2.165 171 Y HA -0.193 4.303 4.550 -0.090 0.000 0.286 171 Y C 2.277 177.897 175.900 -0.467 0.000 1.155 171 Y CA 0.972 58.944 58.100 -0.213 0.000 1.164 171 Y CB -0.793 37.511 38.460 -0.259 0.000 0.978 171 Y HN 0.057 nan 8.280 nan 0.000 0.513 172 L N -0.192 120.905 121.223 -0.210 0.000 2.083 172 L HA -0.219 4.059 4.340 -0.104 0.000 0.209 172 L C 2.527 179.322 176.870 -0.125 0.000 1.083 172 L CA 1.851 56.503 54.840 -0.313 0.000 0.752 172 L CB -0.492 41.280 42.059 -0.479 0.000 0.899 172 L HN 0.253 nan 8.230 nan 0.000 0.433 173 E N 0.231 120.448 120.200 0.028 0.000 2.047 173 E HA -0.211 4.076 4.350 -0.104 0.000 0.191 173 E C 1.920 178.504 176.600 -0.027 0.000 0.987 173 E CA 1.232 57.657 56.400 0.041 0.000 0.799 173 E CB 0.116 29.840 29.700 0.039 0.000 0.752 173 E HN 0.425 nan 8.360 nan 0.000 0.449 174 N N 0.100 118.785 118.700 -0.025 0.000 2.166 174 N HA -0.094 4.583 4.740 -0.104 0.000 0.186 174 N C 1.393 176.884 175.510 -0.031 0.000 1.019 174 N CA 1.421 54.489 53.050 0.029 0.000 0.856 174 N CB -0.390 38.192 38.487 0.158 0.000 0.993 174 N HN 0.234 nan 8.380 nan 0.000 0.426 175 G N 0.913 109.519 108.800 -0.324 0.000 3.609 175 G HA2 0.015 3.913 3.960 -0.104 0.000 0.280 175 G HA3 0.015 3.913 3.960 -0.104 0.000 0.280 175 G C 1.158 175.820 174.900 -0.397 0.000 1.155 175 G CA -0.277 44.462 45.100 -0.601 0.000 0.876 175 G HN 0.379 nan 8.290 nan 0.000 0.535 176 K N 0.334 120.616 120.400 -0.195 0.000 2.152 176 K HA -0.102 4.155 4.320 -0.104 0.000 0.206 176 K C 1.570 178.130 176.600 -0.066 0.000 1.048 176 K CA 1.387 57.608 56.287 -0.110 0.000 0.933 176 K CB -0.043 32.440 32.500 -0.028 0.000 0.721 176 K HN 0.162 nan 8.250 nan 0.000 0.447 177 E N 0.768 120.942 120.200 -0.042 0.000 2.160 177 E HA -0.158 4.130 4.350 -0.104 0.000 0.195 177 E C 1.955 178.544 176.600 -0.018 0.000 0.991 177 E CA 2.285 58.679 56.400 -0.009 0.000 0.810 177 E CB -0.125 29.585 29.700 0.016 0.000 0.742 177 E HN 0.751 nan 8.360 nan 0.000 0.466 178 T N -2.795 111.727 114.554 -0.053 0.000 3.085 178 T HA 0.166 4.453 4.350 -0.104 0.000 0.241 178 T C 1.877 176.502 174.700 -0.125 0.000 0.988 178 T CA -0.244 61.812 62.100 -0.075 0.000 1.117 178 T CB -0.415 68.442 68.868 -0.018 0.000 0.978 178 T HN -0.004 nan 8.240 nan 0.000 0.454 179 L N 0.964 122.077 121.223 -0.184 0.000 2.131 179 L HA 0.002 4.279 4.340 -0.104 0.000 0.210 179 L C 2.507 179.372 176.870 -0.009 0.000 1.092 179 L CA 1.388 56.134 54.840 -0.156 0.000 0.759 179 L CB -0.525 41.286 42.059 -0.414 0.000 0.903 179 L HN 0.406 nan 8.230 nan 0.000 0.435 180 Q N -0.758 119.030 119.800 -0.020 0.000 2.219 180 Q HA 0.130 4.408 4.340 -0.104 0.000 0.209 180 Q C 0.411 176.490 176.000 0.131 0.000 0.854 180 Q CA -0.146 55.705 55.803 0.079 0.000 0.960 180 Q CB 0.787 29.552 28.738 0.045 0.000 1.116 180 Q HN 0.306 nan 8.270 nan 0.000 0.500 181 R N 2.093 122.661 120.500 0.113 0.000 2.349 181 R HA 0.192 4.469 4.340 -0.104 0.000 0.299 181 R C -0.451 175.988 176.300 0.231 0.000 1.027 181 R CA 0.094 56.270 56.100 0.128 0.000 0.958 181 R CB 0.859 31.200 30.300 0.069 0.000 1.047 181 R HN -0.025 nan 8.270 nan 0.000 0.468 182 T N 0.370 115.059 114.554 0.224 0.000 2.767 182 T HA 0.291 4.578 4.350 -0.104 0.000 0.284 182 T C -0.638 174.233 174.700 0.285 0.000 0.973 182 T CA -1.050 61.229 62.100 0.300 0.000 0.996 182 T CB 1.396 70.396 68.868 0.220 0.000 0.927 182 T HN 0.372 nan 8.240 nan 0.000 0.456 183 D N 2.787 123.409 120.400 0.370 0.000 2.412 183 D HA 0.507 5.084 4.640 -0.104 0.000 0.224 183 D C 0.306 176.759 176.300 0.254 0.000 1.093 183 D CA -0.219 53.946 54.000 0.274 0.000 0.850 183 D CB 1.219 42.176 40.800 0.262 0.000 1.046 183 D HN 0.892 nan 8.370 nan 0.000 0.507 184 A N 4.211 127.132 122.820 0.169 0.000 2.445 184 A HA 0.399 4.656 4.320 -0.104 0.000 0.242 184 A C -2.084 175.500 177.584 -0.001 0.000 1.075 184 A CA -0.938 51.140 52.037 0.067 0.000 0.777 184 A CB -0.101 18.949 19.000 0.084 0.000 1.013 184 A HN 0.318 nan 8.150 nan 0.000 0.493 185 P HA 0.108 nan 4.420 nan 0.000 0.268 185 P C -0.977 176.363 177.300 0.067 0.000 1.205 185 P CA 0.136 63.240 63.100 0.005 0.000 0.771 185 P CB 0.415 31.997 31.700 -0.196 0.000 0.858 186 K N 1.931 122.415 120.400 0.140 0.000 2.268 186 K HA 0.292 4.549 4.320 -0.104 0.000 0.276 186 K C 0.534 177.248 176.600 0.189 0.000 1.080 186 K CA -0.368 55.996 56.287 0.127 0.000 0.910 186 K CB 0.251 32.816 32.500 0.109 0.000 1.163 186 K HN 0.469 nan 8.250 nan 0.000 0.465 187 T N 0.363 115.013 114.554 0.160 0.000 2.907 187 T HA 0.408 4.695 4.350 -0.104 0.000 0.284 187 T C -0.152 174.721 174.700 0.289 0.000 1.004 187 T CA -0.717 61.503 62.100 0.199 0.000 1.063 187 T CB 1.249 70.171 68.868 0.090 0.000 0.992 187 T HN 0.749 nan 8.240 nan 0.000 0.483 188 H N 1.007 120.178 119.070 0.169 0.000 2.981 188 H HA 0.543 5.035 4.556 -0.106 0.000 0.327 188 H C -1.927 173.562 175.328 0.268 0.000 1.342 188 H CA -1.319 54.824 56.048 0.159 0.000 1.123 188 H CB 1.583 31.395 29.762 0.083 0.000 1.851 188 H HN 0.756 nan 8.280 nan 0.000 0.531 189 M N 2.093 121.827 119.600 0.222 0.000 2.456 189 M HA 0.392 4.810 4.480 -0.104 0.000 0.324 189 M C -0.765 175.697 176.300 0.271 0.000 1.124 189 M CA -0.494 54.951 55.300 0.242 0.000 0.959 189 M CB 2.035 34.826 32.600 0.318 0.000 1.692 189 M HN 0.911 nan 8.290 nan 0.000 0.444 190 T N -0.431 114.283 114.554 0.268 0.000 2.942 190 T HA 0.515 4.802 4.350 -0.104 0.000 0.289 190 T C -1.035 173.688 174.700 0.038 0.000 1.044 190 T CA -0.666 61.524 62.100 0.150 0.000 1.023 190 T CB 1.597 70.566 68.868 0.168 0.000 1.123 190 T HN 0.763 nan 8.240 nan 0.000 0.512 191 H N 0.972 119.858 119.070 -0.306 0.000 2.689 191 H HA 0.333 4.827 4.556 -0.105 0.000 0.346 191 H C -1.350 173.677 175.328 -0.501 0.000 1.037 191 H CA -0.549 55.338 56.048 -0.269 0.000 1.234 191 H CB 1.258 30.938 29.762 -0.136 0.000 1.572 191 H HN 0.808 nan 8.280 nan 0.000 0.524 192 H N 3.113 122.016 119.070 -0.279 0.000 2.823 192 H HA 0.307 4.800 4.556 -0.105 0.000 0.332 192 H C -0.367 174.811 175.328 -0.250 0.000 0.980 192 H CA -0.635 55.321 56.048 -0.154 0.000 1.286 192 H CB 1.595 31.292 29.762 -0.108 0.000 1.541 192 H HN 0.679 nan 8.280 nan 0.000 0.521 193 A N 2.694 125.493 122.820 -0.035 0.000 2.492 193 A HA 0.199 4.456 4.320 -0.104 0.000 0.254 193 A C 1.415 178.977 177.584 -0.036 0.000 1.091 193 A CA -0.071 51.936 52.037 -0.049 0.000 0.768 193 A CB -0.008 18.999 19.000 0.013 0.000 1.028 193 A HN 0.636 nan 8.150 nan 0.000 0.498 194 V N 0.804 120.681 119.914 -0.062 0.000 3.644 194 V HA 0.358 4.415 4.120 -0.104 0.000 0.267 194 V C 0.602 176.677 176.094 -0.032 0.000 1.277 194 V CA 1.152 63.424 62.300 -0.047 0.000 1.096 194 V CB -1.513 30.273 31.823 -0.061 0.000 0.828 194 V HN 1.420 nan 8.190 nan 0.000 0.446 195 S N -1.474 114.205 115.700 -0.035 0.000 2.694 195 S HA 0.354 4.762 4.470 -0.104 0.000 0.273 195 S C -0.209 174.344 174.600 -0.079 0.000 1.180 195 S CA 0.115 58.297 58.200 -0.030 0.000 0.864 195 S CB 0.945 64.153 63.200 0.013 0.000 1.198 195 S HN 0.048 nan 8.310 nan 0.000 0.499 196 D N 0.168 120.475 120.400 -0.156 0.000 2.312 196 D HA 0.080 4.657 4.640 -0.104 0.000 0.211 196 D C 0.879 176.872 176.300 -0.512 0.000 0.964 196 D CA 1.161 54.945 54.000 -0.361 0.000 0.877 196 D CB -0.164 40.312 40.800 -0.541 0.000 0.924 196 D HN 0.572 nan 8.370 nan 0.000 0.515 197 H N -0.832 118.226 119.070 -0.019 0.000 3.241 197 H HA 0.335 4.828 4.556 -0.104 0.000 0.260 197 H C 0.058 175.363 175.328 -0.037 0.000 1.084 197 H CA 0.127 56.161 56.048 -0.023 0.000 1.203 197 H CB 1.396 31.146 29.762 -0.021 0.000 1.524 197 H HN 0.069 nan 8.280 nan 0.000 0.521 198 E N 0.272 120.487 120.200 0.024 0.000 2.367 198 E HA 0.719 5.006 4.350 -0.104 0.000 0.273 198 E C -1.114 175.427 176.600 -0.098 0.000 0.903 198 E CA -0.769 55.608 56.400 -0.038 0.000 0.764 198 E CB 3.048 32.725 29.700 -0.038 0.000 1.252 198 E HN 0.266 nan 8.360 nan 0.000 0.446 199 A N 0.826 123.540 122.820 -0.178 0.000 2.572 199 A HA 0.719 4.976 4.320 -0.104 0.000 0.295 199 A C -1.000 176.378 177.584 -0.344 0.000 1.072 199 A CA -0.750 51.105 52.037 -0.303 0.000 0.691 199 A CB 1.755 20.456 19.000 -0.498 0.000 1.291 199 A HN 0.424 nan 8.150 nan 0.000 0.404 200 T N 2.253 116.618 114.554 -0.316 0.000 2.767 200 T HA 0.543 4.830 4.350 -0.104 0.000 0.288 200 T C -0.333 174.218 174.700 -0.248 0.000 0.963 200 T CA -0.020 61.936 62.100 -0.240 0.000 1.019 200 T CB 0.130 68.927 68.868 -0.118 0.000 0.923 200 T HN 0.410 nan 8.240 nan 0.000 0.468 201 L N 3.884 124.941 121.223 -0.275 0.000 2.272 201 L HA 0.591 4.868 4.340 -0.104 0.000 0.289 201 L C 0.386 177.307 176.870 0.085 0.000 1.032 201 L CA -0.776 53.985 54.840 -0.131 0.000 0.810 201 L CB 1.181 43.044 42.059 -0.326 0.000 1.205 201 L HN 0.412 nan 8.230 nan 0.000 0.422 202 R N 2.838 123.464 120.500 0.210 0.000 2.393 202 R HA 0.437 4.715 4.340 -0.104 0.000 0.315 202 R C -1.226 175.214 176.300 0.233 0.000 0.952 202 R CA -0.406 55.786 56.100 0.154 0.000 0.842 202 R CB 1.600 31.816 30.300 -0.140 0.000 1.163 202 R HN 0.742 nan 8.270 nan 0.000 0.450 203 c N 6.742 125.481 118.600 0.231 0.000 2.255 203 c HA 0.563 5.070 4.570 -0.104 0.000 0.326 203 c C -1.019 173.068 174.090 -0.006 0.000 1.258 203 c CA -0.661 55.709 56.329 0.068 0.000 1.676 203 c CB -0.605 41.751 42.510 -0.258 0.000 2.314 203 c HN 0.902 nan 8.230 nan 0.000 0.509 204 W N 4.427 125.671 121.300 -0.092 0.000 2.520 204 W HA 0.614 5.209 4.660 -0.109 0.000 0.323 204 W C 0.007 176.556 176.519 0.050 0.000 1.062 204 W CA -0.391 56.952 57.345 -0.003 0.000 1.215 204 W CB 1.530 30.851 29.460 -0.232 0.000 1.340 204 W HN 0.927 nan 8.180 nan 0.000 0.516 205 A N 4.833 127.875 122.820 0.370 0.000 2.291 205 A HA 0.850 5.108 4.320 -0.104 0.000 0.311 205 A C -1.241 176.677 177.584 0.557 0.000 1.224 205 A CA -0.536 51.684 52.037 0.306 0.000 0.821 205 A CB 0.446 19.450 19.000 0.006 0.000 1.172 205 A HN 0.704 nan 8.150 nan 0.000 0.494 206 L N 1.713 123.229 121.223 0.488 0.000 2.323 206 L HA 0.540 4.818 4.340 -0.104 0.000 0.265 206 L C 0.975 178.034 176.870 0.315 0.000 1.012 206 L CA -0.149 54.936 54.840 0.409 0.000 0.820 206 L CB 2.076 44.318 42.059 0.305 0.000 1.334 206 L HN 1.294 nan 8.230 nan 0.000 0.427 207 S N 0.157 115.940 115.700 0.138 0.000 3.581 207 S HA -0.246 4.161 4.470 -0.104 0.000 0.354 207 S C -0.368 174.309 174.600 0.129 0.000 1.059 207 S CA 1.049 59.289 58.200 0.067 0.000 1.060 207 S CB -2.770 60.475 63.200 0.075 0.000 0.908 207 S HN 0.565 nan 8.310 nan 0.000 0.475 208 F N -1.363 118.663 119.950 0.126 0.000 2.432 208 F HA 0.883 5.354 4.527 -0.093 0.000 0.329 208 F C -0.309 175.699 175.800 0.347 0.000 1.076 208 F CA -1.765 56.285 58.000 0.082 0.000 1.018 208 F CB 0.614 39.471 39.000 -0.239 0.000 1.201 208 F HN 0.227 nan 8.300 nan 0.000 0.489 209 Y N 2.931 123.495 120.300 0.441 0.000 2.482 209 Y HA 0.498 4.981 4.550 -0.112 0.000 0.334 209 Y C -2.938 173.256 175.900 0.490 0.000 1.091 209 Y CA -2.326 56.049 58.100 0.458 0.000 1.027 209 Y CB 2.374 41.012 38.460 0.297 0.000 1.306 209 Y HN 0.524 nan 8.280 nan 0.000 0.446 210 P HA 0.247 nan 4.420 nan 0.000 0.289 210 P C -0.130 177.104 177.300 -0.109 0.000 1.299 210 P CA 0.299 62.946 63.100 -0.755 0.000 0.766 210 P CB 0.972 32.264 31.700 -0.680 0.000 1.226 211 A N -1.045 121.498 122.820 -0.462 0.000 2.015 211 A HA -0.104 4.154 4.320 -0.104 0.000 0.219 211 A C 1.127 178.683 177.584 -0.047 0.000 1.163 211 A CA 1.045 52.739 52.037 -0.571 0.000 0.646 211 A CB -1.142 17.075 19.000 -1.305 0.000 0.806 211 A HN 0.582 nan 8.150 nan 0.000 0.448 212 E N -0.070 120.057 120.200 -0.121 0.000 2.480 212 E HA 0.394 4.681 4.350 -0.104 0.000 0.258 212 E C -0.580 176.001 176.600 -0.031 0.000 0.984 212 E CA 0.472 56.812 56.400 -0.101 0.000 0.930 212 E CB 0.009 29.609 29.700 -0.168 0.000 0.936 212 E HN 0.407 nan 8.360 nan 0.000 0.466 213 I N 2.888 123.422 120.570 -0.060 0.000 2.882 213 I HA 0.308 4.415 4.170 -0.104 0.000 0.298 213 I C -1.366 174.676 176.117 -0.124 0.000 1.462 213 I CA -0.377 60.855 61.300 -0.115 0.000 1.000 213 I CB 2.256 40.035 38.000 -0.368 0.000 1.340 213 I HN 0.458 nan 8.210 nan 0.000 0.462 214 T N 6.703 121.179 114.554 -0.131 0.000 2.812 214 T HA 0.590 4.878 4.350 -0.104 0.000 0.282 214 T C -0.766 173.856 174.700 -0.131 0.000 0.990 214 T CA -0.427 61.609 62.100 -0.106 0.000 0.960 214 T CB 1.260 70.087 68.868 -0.070 0.000 0.948 214 T HN 0.278 nan 8.240 nan 0.000 0.438 215 L N 3.793 124.944 121.223 -0.119 0.000 2.356 215 L HA 0.758 5.036 4.340 -0.104 0.000 0.277 215 L C 0.082 176.889 176.870 -0.105 0.000 0.996 215 L CA -0.632 54.123 54.840 -0.142 0.000 0.822 215 L CB 1.997 43.966 42.059 -0.150 0.000 1.256 215 L HN 0.849 nan 8.230 nan 0.000 0.413 216 T N -2.029 112.453 114.554 -0.120 0.000 2.894 216 T HA 0.489 4.776 4.350 -0.104 0.000 0.309 216 T C -1.400 173.241 174.700 -0.100 0.000 1.208 216 T CA -0.776 61.300 62.100 -0.039 0.000 1.016 216 T CB 1.241 70.135 68.868 0.043 0.000 1.192 216 T HN 0.373 nan 8.240 nan 0.000 0.491 217 W N 1.055 122.407 121.300 0.087 0.000 2.469 217 W HA 0.604 5.201 4.660 -0.104 0.000 0.320 217 W C 0.260 176.829 176.519 0.083 0.000 1.086 217 W CA -0.552 56.859 57.345 0.111 0.000 1.211 217 W CB 1.753 31.294 29.460 0.135 0.000 1.298 217 W HN 0.653 nan 8.180 nan 0.000 0.525 218 Q N 2.608 122.626 119.800 0.363 0.000 2.345 218 Q HA 0.496 4.773 4.340 -0.104 0.000 0.268 218 Q C -0.420 175.666 176.000 0.144 0.000 1.054 218 Q CA -1.240 54.674 55.803 0.185 0.000 0.835 218 Q CB 2.468 31.240 28.738 0.056 0.000 1.339 218 Q HN 0.151 nan 8.270 nan 0.000 0.447 219 R N 2.066 122.552 120.500 -0.023 0.000 2.360 219 R HA 0.124 4.402 4.340 -0.104 0.000 0.318 219 R C -1.119 175.061 176.300 -0.200 0.000 0.950 219 R CA -0.109 55.815 56.100 -0.294 0.000 0.837 219 R CB 0.521 30.607 30.300 -0.356 0.000 1.165 219 R HN 0.728 nan 8.270 nan 0.000 0.458 220 D N 3.226 123.506 120.400 -0.199 0.000 2.701 220 D HA -0.198 4.380 4.640 -0.104 0.000 0.235 220 D C 0.728 176.988 176.300 -0.067 0.000 1.155 220 D CA 1.848 55.781 54.000 -0.112 0.000 0.649 220 D CB -0.933 39.801 40.800 -0.111 0.000 1.050 220 D HN 1.037 nan 8.370 nan 0.000 0.425 221 G N -0.994 107.776 108.800 -0.051 0.000 2.143 221 G HA2 -0.316 3.582 3.960 -0.104 0.000 0.249 221 G HA3 -0.316 3.582 3.960 -0.104 0.000 0.249 221 G C -0.006 174.869 174.900 -0.042 0.000 0.981 221 G CA 0.423 45.498 45.100 -0.043 0.000 0.665 221 G HN 0.405 nan 8.290 nan 0.000 0.528 222 E N 0.756 120.935 120.200 -0.034 0.000 2.222 222 E HA 0.315 4.602 4.350 -0.104 0.000 0.267 222 E C -0.581 176.024 176.600 0.008 0.000 0.884 222 E CA -0.743 55.645 56.400 -0.020 0.000 0.764 222 E CB 1.138 30.826 29.700 -0.020 0.000 1.169 222 E HN 0.207 nan 8.360 nan 0.000 0.413 223 D N 1.974 122.384 120.400 0.017 0.000 2.525 223 D HA -0.090 4.487 4.640 -0.104 0.000 0.235 223 D C 0.003 176.348 176.300 0.075 0.000 1.137 223 D CA 0.954 54.986 54.000 0.053 0.000 0.868 223 D CB 0.602 41.426 40.800 0.040 0.000 1.180 223 D HN 0.265 nan 8.370 nan 0.000 0.465 224 Q N 0.766 120.646 119.800 0.132 0.000 2.327 224 Q HA 0.312 4.589 4.340 -0.104 0.000 0.270 224 Q C 0.186 176.272 176.000 0.144 0.000 1.022 224 Q CA -0.535 55.349 55.803 0.134 0.000 0.773 224 Q CB 1.120 29.964 28.738 0.178 0.000 1.251 224 Q HN 0.442 nan 8.270 nan 0.000 0.457 225 T N -0.208 114.402 114.554 0.094 0.000 2.978 225 T HA 0.180 4.467 4.350 -0.104 0.000 0.248 225 T C 0.467 175.204 174.700 0.062 0.000 1.018 225 T CA -0.062 62.088 62.100 0.083 0.000 1.026 225 T CB 0.212 69.114 68.868 0.058 0.000 1.032 225 T HN 0.549 nan 8.240 nan 0.000 0.485 226 Q N 1.795 121.625 119.800 0.049 0.000 2.337 226 Q HA 0.125 4.402 4.340 -0.104 0.000 0.270 226 Q C -0.313 175.699 176.000 0.021 0.000 1.002 226 Q CA 0.275 56.097 55.803 0.031 0.000 0.888 226 Q CB 0.310 29.064 28.738 0.026 0.000 1.222 226 Q HN 0.348 nan 8.270 nan 0.000 0.400 227 D N 0.554 120.957 120.400 0.005 0.000 2.981 227 D HA -0.138 4.440 4.640 -0.104 0.000 0.223 227 D C -0.273 176.008 176.300 -0.031 0.000 1.151 227 D CA 1.531 55.519 54.000 -0.021 0.000 0.827 227 D CB -1.478 39.297 40.800 -0.042 0.000 1.101 227 D HN 0.704 nan 8.370 nan 0.000 0.426 228 T N -2.296 112.267 114.554 0.015 0.000 2.885 228 T HA 0.604 4.892 4.350 -0.104 0.000 0.285 228 T C -0.312 174.437 174.700 0.082 0.000 1.019 228 T CA -0.800 61.334 62.100 0.057 0.000 1.010 228 T CB 3.294 72.245 68.868 0.138 0.000 1.022 228 T HN 0.155 nan 8.240 nan 0.000 0.466 229 E N 1.592 121.877 120.200 0.142 0.000 2.187 229 E HA 0.571 4.859 4.350 -0.104 0.000 0.268 229 E C -1.753 174.899 176.600 0.087 0.000 0.896 229 E CA -1.076 55.400 56.400 0.125 0.000 0.766 229 E CB 1.529 31.345 29.700 0.194 0.000 1.142 229 E HN 0.605 nan 8.360 nan 0.000 0.408 230 L N 6.461 127.632 121.223 -0.086 0.000 2.342 230 L HA 0.388 4.665 4.340 -0.104 0.000 0.276 230 L C -0.990 175.632 176.870 -0.414 0.000 0.997 230 L CA -0.830 53.878 54.840 -0.220 0.000 0.838 230 L CB 1.479 43.477 42.059 -0.100 0.000 1.224 230 L HN 0.492 nan 8.230 nan 0.000 0.416 231 V N 1.663 121.101 119.914 -0.794 0.000 3.003 231 V HA 0.522 4.579 4.120 -0.104 0.000 0.305 231 V C 0.357 176.222 176.094 -0.380 0.000 1.078 231 V CA -0.684 61.216 62.300 -0.667 0.000 1.083 231 V CB 0.758 32.005 31.823 -0.960 0.000 1.039 231 V HN 0.729 nan 8.190 nan 0.000 0.481 232 E N 1.731 121.784 120.200 -0.244 0.000 2.398 232 E HA 0.185 4.473 4.350 -0.104 0.000 0.263 232 E C 0.388 176.928 176.600 -0.100 0.000 1.046 232 E CA 0.075 56.390 56.400 -0.142 0.000 0.908 232 E CB 0.485 30.127 29.700 -0.097 0.000 0.963 232 E HN 0.871 nan 8.360 nan 0.000 0.431 233 T N 3.624 118.157 114.554 -0.036 0.000 2.934 233 T HA 0.156 4.444 4.350 -0.104 0.000 0.306 233 T C 0.615 175.367 174.700 0.086 0.000 1.042 233 T CA 0.191 62.328 62.100 0.062 0.000 1.145 233 T CB 0.155 69.068 68.868 0.075 0.000 0.982 233 T HN 0.364 nan 8.240 nan 0.000 0.544 234 R N 2.566 123.163 120.500 0.161 0.000 2.725 234 R HA 0.552 4.829 4.340 -0.104 0.000 0.277 234 R C -3.336 173.086 176.300 0.203 0.000 0.987 234 R CA -2.474 53.718 56.100 0.152 0.000 0.901 234 R CB 1.434 31.782 30.300 0.081 0.000 1.207 234 R HN 0.276 nan 8.270 nan 0.000 0.463 235 P HA 0.079 nan 4.420 nan 0.000 0.276 235 P C 0.025 177.238 177.300 -0.146 0.000 1.230 235 P CA -0.118 62.880 63.100 -0.170 0.000 0.776 235 P CB 1.643 33.264 31.700 -0.131 0.000 0.888 236 A N 3.301 125.984 122.820 -0.229 0.000 2.016 236 A HA 0.257 4.514 4.320 -0.104 0.000 0.217 236 A C 1.683 179.202 177.584 -0.108 0.000 1.162 236 A CA 1.585 53.551 52.037 -0.118 0.000 0.662 236 A CB -1.204 17.726 19.000 -0.117 0.000 0.812 236 A HN 0.687 nan 8.150 nan 0.000 0.450 237 G N -0.343 108.361 108.800 -0.159 0.000 2.211 237 G HA2 -0.217 3.680 3.960 -0.104 0.000 0.201 237 G HA3 -0.217 3.680 3.960 -0.104 0.000 0.201 237 G C 0.226 175.058 174.900 -0.114 0.000 0.997 237 G CA 0.727 45.757 45.100 -0.116 0.000 0.652 237 G HN 0.803 nan 8.290 nan 0.000 0.500 238 D N -0.321 120.000 120.400 -0.132 0.000 2.462 238 D HA 0.463 5.040 4.640 -0.104 0.000 0.221 238 D C 1.626 177.852 176.300 -0.125 0.000 1.173 238 D CA 0.416 54.353 54.000 -0.105 0.000 0.831 238 D CB -0.166 40.586 40.800 -0.079 0.000 1.001 238 D HN 1.533 nan 8.370 nan 0.000 0.499 239 G N -0.028 108.664 108.800 -0.181 0.000 2.194 239 G HA2 -0.259 3.639 3.960 -0.104 0.000 0.236 239 G HA3 -0.259 3.639 3.960 -0.104 0.000 0.236 239 G C 0.545 175.299 174.900 -0.243 0.000 0.987 239 G CA 0.411 45.406 45.100 -0.176 0.000 0.635 239 G HN 0.804 nan 8.290 nan 0.000 0.520 240 T N -1.632 112.736 114.554 -0.312 0.000 2.889 240 T HA 0.826 5.113 4.350 -0.104 0.000 0.278 240 T C -0.201 174.055 174.700 -0.740 0.000 0.995 240 T CA -0.773 61.144 62.100 -0.305 0.000 0.966 240 T CB 2.119 70.916 68.868 -0.118 0.000 1.237 240 T HN 0.448 nan 8.240 nan 0.000 0.591 241 F N -0.342 119.337 119.950 -0.452 0.000 2.603 241 F HA 0.597 5.066 4.527 -0.098 0.000 0.317 241 F C 0.188 175.490 175.800 -0.830 0.000 1.066 241 F CA -0.993 56.612 58.000 -0.659 0.000 0.941 241 F CB 2.480 41.008 39.000 -0.787 0.000 1.291 241 F HN 0.558 nan 8.300 nan 0.000 0.472 242 Q N 1.288 121.029 119.800 -0.097 0.000 2.423 242 Q HA 0.657 4.934 4.340 -0.104 0.000 0.278 242 Q C -1.407 174.828 176.000 0.392 0.000 1.097 242 Q CA -1.291 54.658 55.803 0.243 0.000 0.809 242 Q CB 3.803 32.703 28.738 0.271 0.000 1.391 242 Q HN 0.536 nan 8.270 nan 0.000 0.428 243 K N 1.422 122.102 120.400 0.466 0.000 2.568 243 K HA 0.539 4.797 4.320 -0.104 0.000 0.273 243 K C -1.991 174.684 176.600 0.125 0.000 0.951 243 K CA -0.641 55.755 56.287 0.182 0.000 0.854 243 K CB 2.079 34.676 32.500 0.162 0.000 1.424 243 K HN 0.761 nan 8.250 nan 0.000 0.427 244 W N 1.437 122.633 121.300 -0.173 0.000 3.167 244 W HA 0.682 5.279 4.660 -0.105 0.000 0.324 244 W C -2.068 174.313 176.519 -0.229 0.000 1.230 244 W CA -0.944 56.181 57.345 -0.366 0.000 1.184 244 W CB 0.792 29.660 29.460 -0.987 0.000 1.414 244 W HN 0.330 nan 8.180 nan 0.000 0.551 245 V N 1.999 122.106 119.914 0.322 0.000 2.789 245 V HA 0.883 4.940 4.120 -0.104 0.000 0.311 245 V C -0.936 175.570 176.094 0.686 0.000 1.073 245 V CA -0.449 62.086 62.300 0.391 0.000 0.921 245 V CB 1.483 33.399 31.823 0.156 0.000 1.009 245 V HN 0.996 nan 8.190 nan 0.000 0.426 246 A N 4.789 127.995 122.820 0.645 0.000 2.435 246 A HA 0.924 5.181 4.320 -0.104 0.000 0.304 246 A C -1.401 176.226 177.584 0.072 0.000 1.064 246 A CA -0.528 51.737 52.037 0.379 0.000 0.727 246 A CB 2.122 21.217 19.000 0.157 0.000 1.284 246 A HN 1.478 nan 8.150 nan 0.000 0.415 247 V N 2.079 121.794 119.914 -0.332 0.000 2.841 247 V HA 0.633 4.690 4.120 -0.104 0.000 0.310 247 V C -1.055 174.758 176.094 -0.467 0.000 1.090 247 V CA -0.474 61.514 62.300 -0.521 0.000 0.930 247 V CB 2.200 33.407 31.823 -1.028 0.000 1.014 247 V HN 0.834 nan 8.190 nan 0.000 0.425 248 V N 6.559 126.268 119.914 -0.342 0.000 2.427 248 V HA 0.674 4.732 4.120 -0.104 0.000 0.286 248 V C -0.083 175.790 176.094 -0.368 0.000 1.034 248 V CA -0.115 62.001 62.300 -0.306 0.000 0.893 248 V CB 1.488 33.204 31.823 -0.179 0.000 0.982 248 V HN 0.920 nan 8.190 nan 0.000 0.452 249 V N 3.326 122.999 119.914 -0.402 0.000 2.962 249 V HA 0.756 4.813 4.120 -0.104 0.000 0.313 249 V C -2.961 173.013 176.094 -0.199 0.000 1.099 249 V CA -3.003 59.047 62.300 -0.417 0.000 0.971 249 V CB 2.279 33.605 31.823 -0.829 0.000 1.028 249 V HN 0.642 nan 8.190 nan 0.000 0.430 250 P HA 0.217 nan 4.420 nan 0.000 0.267 250 P C 0.017 177.306 177.300 -0.018 0.000 1.205 250 P CA 0.280 63.368 63.100 -0.020 0.000 0.765 250 P CB 0.469 32.183 31.700 0.024 0.000 0.828 251 S N 2.236 117.935 115.700 -0.002 0.000 2.560 251 S HA 0.374 4.781 4.470 -0.104 0.000 0.284 251 S C 1.393 176.002 174.600 0.015 0.000 1.327 251 S CA 0.365 58.571 58.200 0.010 0.000 1.055 251 S CB -0.190 63.016 63.200 0.010 0.000 0.868 251 S HN 0.947 nan 8.310 nan 0.000 0.506 252 G N 1.900 110.700 108.800 0.000 0.000 2.234 252 G HA2 -0.213 3.684 3.960 -0.104 0.000 0.235 252 G HA3 -0.213 3.684 3.960 -0.104 0.000 0.235 252 G C 0.566 175.462 174.900 -0.005 0.000 0.997 252 G CA 0.196 45.287 45.100 -0.014 0.000 0.623 252 G HN 0.633 nan 8.290 nan 0.000 0.514 253 Q N 0.079 119.895 119.800 0.025 0.000 2.198 253 Q HA 0.309 4.586 4.340 -0.104 0.000 0.209 253 Q C 1.696 177.792 176.000 0.159 0.000 0.848 253 Q CA 0.521 56.375 55.803 0.085 0.000 0.974 253 Q CB 0.542 29.361 28.738 0.134 0.000 1.115 253 Q HN 0.655 nan 8.270 nan 0.000 0.494 254 E N 0.738 120.970 120.200 0.054 0.000 2.209 254 E HA -0.216 4.072 4.350 -0.104 0.000 0.196 254 E C 1.514 178.201 176.600 0.146 0.000 0.993 254 E CA 1.108 57.546 56.400 0.063 0.000 0.819 254 E CB 0.107 29.767 29.700 -0.066 0.000 0.745 254 E HN 0.275 nan 8.360 nan 0.000 0.477 255 Q N 0.131 119.956 119.800 0.041 0.000 2.226 255 Q HA -0.074 4.204 4.340 -0.104 0.000 0.204 255 Q C 1.725 177.777 176.000 0.087 0.000 0.975 255 Q CA 1.105 56.932 55.803 0.040 0.000 0.866 255 Q CB -0.154 28.580 28.738 -0.007 0.000 0.915 255 Q HN 0.259 nan 8.270 nan 0.000 0.440 256 R N -0.747 119.789 120.500 0.061 0.000 2.189 256 R HA -0.041 4.237 4.340 -0.104 0.000 0.223 256 R C -0.055 176.131 176.300 -0.189 0.000 1.092 256 R CA 0.580 56.605 56.100 -0.125 0.000 0.989 256 R CB -0.085 30.009 30.300 -0.343 0.000 0.876 256 R HN 0.267 nan 8.270 nan 0.000 0.457 257 Y N 0.835 121.186 120.300 0.086 0.000 2.320 257 Y HA 0.208 4.695 4.550 -0.104 0.000 0.334 257 Y C 0.550 176.667 175.900 0.361 0.000 1.055 257 Y CA -0.628 57.580 58.100 0.180 0.000 1.143 257 Y CB 1.707 40.170 38.460 0.005 0.000 1.193 257 Y HN -0.099 nan 8.280 nan 0.000 0.477 258 T N -0.609 114.273 114.554 0.545 0.000 2.876 258 T HA 0.419 4.706 4.350 -0.104 0.000 0.289 258 T C -0.995 173.849 174.700 0.241 0.000 1.014 258 T CA -0.869 61.465 62.100 0.389 0.000 0.986 258 T CB 1.144 70.130 68.868 0.197 0.000 1.021 258 T HN 0.757 nan 8.240 nan 0.000 0.458 259 c N 3.728 122.242 118.600 -0.144 0.000 2.307 259 c HA 0.508 5.015 4.570 -0.104 0.000 0.340 259 c C 0.106 174.102 174.090 -0.157 0.000 1.275 259 c CA -0.390 55.589 56.329 -0.583 0.000 1.811 259 c CB -1.028 40.949 42.510 -0.888 0.000 2.372 259 c HN 1.065 nan 8.230 nan 0.000 0.531 260 H N 3.860 122.780 119.070 -0.250 0.000 2.457 260 H HA 0.627 5.120 4.556 -0.104 0.000 0.335 260 H C -1.106 174.131 175.328 -0.153 0.000 1.115 260 H CA -0.391 55.575 56.048 -0.138 0.000 1.219 260 H CB 1.675 31.389 29.762 -0.080 0.000 1.471 260 H HN 0.567 nan 8.280 nan 0.000 0.491 261 V N 5.333 125.038 119.914 -0.348 0.000 2.483 261 V HA 0.210 4.267 4.120 -0.104 0.000 0.297 261 V C -0.601 175.296 176.094 -0.328 0.000 1.027 261 V CA -0.807 61.322 62.300 -0.286 0.000 0.855 261 V CB 1.688 33.386 31.823 -0.209 0.000 0.995 261 V HN 0.768 nan 8.190 nan 0.000 0.424 262 Q N 3.834 123.492 119.800 -0.237 0.000 2.316 262 Q HA 0.647 4.924 4.340 -0.104 0.000 0.264 262 Q C -0.964 174.996 176.000 -0.066 0.000 0.987 262 Q CA -0.550 55.156 55.803 -0.162 0.000 0.852 262 Q CB 2.433 31.093 28.738 -0.131 0.000 1.287 262 Q HN 0.827 nan 8.270 nan 0.000 0.448 263 H N 1.113 120.087 119.070 -0.160 0.000 3.112 263 H HA 0.032 4.524 4.556 -0.107 0.000 0.347 263 H C -0.237 175.044 175.328 -0.079 0.000 1.188 263 H CA -0.212 55.752 56.048 -0.139 0.000 1.240 263 H CB 1.966 31.630 29.762 -0.164 0.000 1.920 263 H HN 0.898 nan 8.280 nan 0.000 0.535 264 E N 2.353 122.268 120.200 -0.474 0.000 2.219 264 E HA -0.107 4.180 4.350 -0.104 0.000 0.198 264 E C 1.405 177.967 176.600 -0.064 0.000 0.998 264 E CA 1.289 57.535 56.400 -0.258 0.000 0.818 264 E CB -0.150 29.367 29.700 -0.305 0.000 0.741 264 E HN 0.760 nan 8.360 nan 0.000 0.477 265 G N 0.330 109.210 108.800 0.134 0.000 2.848 265 G HA2 0.036 3.934 3.960 -0.104 0.000 0.208 265 G HA3 0.036 3.934 3.960 -0.104 0.000 0.208 265 G C 0.446 175.440 174.900 0.157 0.000 1.152 265 G CA -0.109 45.141 45.100 0.250 0.000 0.789 265 G HN 0.051 nan 8.290 nan 0.000 0.531 266 L N 0.406 121.695 121.223 0.110 0.000 2.298 266 L HA 0.320 4.598 4.340 -0.104 0.000 0.284 266 L C -1.528 175.354 176.870 0.019 0.000 1.013 266 L CA -1.929 52.941 54.840 0.050 0.000 0.824 266 L CB 2.356 44.428 42.059 0.021 0.000 1.221 266 L HN -0.136 nan 8.230 nan 0.000 0.418 267 P HA -0.124 nan 4.420 nan 0.000 0.216 267 P C -0.045 177.256 177.300 0.003 0.000 1.150 267 P CA 1.244 64.351 63.100 0.011 0.000 0.837 267 P CB 0.243 31.953 31.700 0.016 0.000 0.786 268 K N -0.945 119.455 120.400 -0.000 0.000 2.378 268 K HA 0.391 4.648 4.320 -0.104 0.000 0.252 268 K C -2.779 173.800 176.600 -0.034 0.000 0.931 268 K CA -2.673 53.610 56.287 -0.005 0.000 0.794 268 K CB 1.499 34.004 32.500 0.008 0.000 1.181 268 K HN -0.274 nan 8.250 nan 0.000 0.425 269 P HA -0.080 nan 4.420 nan 0.000 0.266 269 P C -0.925 176.279 177.300 -0.161 0.000 1.193 269 P CA -0.276 62.706 63.100 -0.195 0.000 0.770 269 P CB 0.354 31.863 31.700 -0.317 0.000 0.836 270 L N 2.670 123.766 121.223 -0.211 0.000 2.357 270 L HA 0.405 4.683 4.340 -0.104 0.000 0.273 270 L C 0.535 177.371 176.870 -0.056 0.000 1.080 270 L CA 0.652 55.432 54.840 -0.099 0.000 0.803 270 L CB 0.765 42.776 42.059 -0.081 0.000 1.174 270 L HN 0.287 nan 8.230 nan 0.000 0.443 271 T N 4.054 118.646 114.554 0.063 0.000 2.847 271 T HA 0.553 4.840 4.350 -0.104 0.000 0.291 271 T C -0.582 174.175 174.700 0.095 0.000 0.998 271 T CA -0.390 61.798 62.100 0.145 0.000 0.967 271 T CB 0.728 69.708 68.868 0.186 0.000 0.954 271 T HN 0.106 nan 8.240 nan 0.000 0.441 272 L N 4.022 125.293 121.223 0.080 0.000 2.275 272 L HA 0.515 4.792 4.340 -0.104 0.000 0.288 272 L C 0.665 177.648 176.870 0.190 0.000 1.046 272 L CA -0.166 54.740 54.840 0.111 0.000 0.805 272 L CB 0.723 42.830 42.059 0.081 0.000 1.193 272 L HN 0.424 nan 8.230 nan 0.000 0.426 273 R N 3.966 124.611 120.500 0.242 0.000 2.402 273 R HA 0.433 4.711 4.340 -0.104 0.000 0.290 273 R C -1.005 175.614 176.300 0.532 0.000 1.321 273 R CA -0.404 55.891 56.100 0.324 0.000 1.283 273 R CB 1.203 31.661 30.300 0.263 0.000 1.111 273 R HN 0.661 nan 8.270 nan 0.000 0.578 274 W N 1.526 122.936 121.300 0.183 0.000 2.669 274 W HA 0.105 4.702 4.660 -0.105 0.000 0.450 274 W C -0.923 175.703 176.519 0.178 0.000 0.979 274 W CA -0.249 57.187 57.345 0.152 0.000 1.254 274 W CB 1.001 30.528 29.460 0.111 0.000 1.432 274 W HN 0.265 nan 8.180 nan 0.000 0.625 275 E N 0.000 119.968 120.200 -0.386 0.000 2.725 275 E HA 0.000 4.287 4.350 -0.104 0.000 0.291 275 E CA 0.000 56.230 56.400 -0.284 0.000 0.976 275 E CB 0.000 29.790 29.700 0.149 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440