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 2h5o_1_A DATA FIRST_RESID 5 DATA SEQUENCE MAIIKEFMRF KVRMEGSVNG HEFEIEGEGE GRPYEGFQTA KLKVTKGGPL DATA SEQUENCE PFAWDILSPQ FXXXSKAYVK HPADIPDYFK LSFPEGFKWE RVMNFEDGGV DATA SEQUENCE VTVTQDSSLQ DGEFIYKVKL RGTNFPSDGP VMQKKTMGWE ASSERMYPED DATA SEQUENCE GALKGEIKMR LKLKDGGHYT SEVKTTYKAK KPVQLPGAYI VGIKLDITSH DATA SEQUENCE NEDYTIVEQY ERAEGRH 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.308 176.300 0.013 0.000 1.140 5 M CA 0.000 55.304 55.300 0.007 0.000 0.988 5 M CB 0.000 32.602 32.600 0.003 0.000 1.302 6 A N 0.642 123.470 122.820 0.014 0.000 2.546 6 A HA 0.531 4.849 4.320 -0.004 0.000 0.243 6 A C 0.936 178.543 177.584 0.038 0.000 1.063 6 A CA 0.506 52.563 52.037 0.032 0.000 0.757 6 A CB -0.692 18.327 19.000 0.031 0.000 0.991 6 A HN 1.373 nan 8.150 nan 0.000 0.503 7 I N 1.895 122.499 120.570 0.055 0.000 2.179 7 I HA -0.150 4.017 4.170 -0.004 0.000 0.242 7 I C 0.533 176.652 176.117 0.003 0.000 1.088 7 I CA 1.236 62.559 61.300 0.038 0.000 1.357 7 I CB -0.167 37.879 38.000 0.077 0.000 1.051 7 I HN 0.544 nan 8.210 nan 0.000 0.409 8 I N 1.872 122.477 120.570 0.058 0.000 2.312 8 I HA 0.144 4.312 4.170 -0.004 0.000 0.290 8 I C 0.029 176.232 176.117 0.145 0.000 1.008 8 I CA -0.659 60.654 61.300 0.021 0.000 1.226 8 I CB 0.713 38.736 38.000 0.037 0.000 1.371 8 I HN -0.022 nan 8.210 nan 0.000 0.468 9 K N 5.260 125.689 120.400 0.048 0.000 2.102 9 K HA 0.130 4.447 4.320 -0.004 0.000 0.244 9 K C 1.114 177.847 176.600 0.221 0.000 1.021 9 K CA -0.295 56.056 56.287 0.107 0.000 0.913 9 K CB 0.593 33.122 32.500 0.048 0.000 1.062 9 K HN 0.625 nan 8.250 nan 0.000 0.485 10 E N -0.110 120.218 120.200 0.212 0.000 2.347 10 E HA -0.098 4.249 4.350 -0.004 0.000 0.196 10 E C -0.014 176.753 176.600 0.278 0.000 1.008 10 E CA 0.723 57.286 56.400 0.271 0.000 0.852 10 E CB -0.074 29.728 29.700 0.170 0.000 0.783 10 E HN 0.321 nan 8.360 nan 0.000 0.505 11 F N 1.541 121.540 119.950 0.081 0.000 2.493 11 F HA 0.510 5.034 4.527 -0.005 0.000 0.329 11 F C -1.114 174.717 175.800 0.052 0.000 1.126 11 F CA -1.240 56.803 58.000 0.073 0.000 0.937 11 F CB 1.569 40.606 39.000 0.063 0.000 1.146 11 F HN -0.236 nan 8.300 nan 0.000 0.442 12 M N 6.077 125.317 119.600 -0.600 0.000 2.433 12 M HA 0.463 4.940 4.480 -0.004 0.000 0.290 12 M C -0.818 175.236 176.300 -0.410 0.000 1.173 12 M CA -0.485 54.540 55.300 -0.457 0.000 0.905 12 M CB 2.932 35.376 32.600 -0.260 0.000 1.692 12 M HN 0.645 nan 8.290 nan 0.000 0.462 13 R N 1.480 121.781 120.500 -0.330 0.000 2.758 13 R HA 0.888 5.225 4.340 -0.004 0.000 0.265 13 R C -1.007 175.340 176.300 0.077 0.000 1.016 13 R CA -0.533 55.466 56.100 -0.168 0.000 1.040 13 R CB 1.781 31.962 30.300 -0.199 0.000 1.152 13 R HN 0.618 nan 8.270 nan 0.000 0.503 14 F N -1.813 118.124 119.950 -0.021 0.000 2.643 14 F HA 0.646 5.170 4.527 -0.005 0.000 0.314 14 F C -1.283 174.468 175.800 -0.081 0.000 1.096 14 F CA -1.366 56.583 58.000 -0.085 0.000 0.953 14 F CB 1.343 40.227 39.000 -0.195 0.000 1.345 14 F HN -0.012 nan 8.300 nan 0.000 0.468 15 K N 1.722 122.235 120.400 0.189 0.000 2.318 15 K HA 0.773 5.091 4.320 -0.004 0.000 0.249 15 K C -1.589 175.190 176.600 0.298 0.000 0.942 15 K CA -0.933 55.460 56.287 0.176 0.000 0.808 15 K CB 2.613 35.163 32.500 0.083 0.000 1.189 15 K HN 0.746 nan 8.250 nan 0.000 0.428 16 V N 1.172 121.300 119.914 0.358 0.000 2.925 16 V HA 0.618 4.735 4.120 -0.004 0.000 0.311 16 V C -1.408 174.884 176.094 0.329 0.000 1.104 16 V CA -0.586 61.972 62.300 0.431 0.000 0.954 16 V CB 2.161 34.398 31.823 0.690 0.000 1.022 16 V HN 0.656 nan 8.190 nan 0.000 0.427 17 R N 5.561 126.237 120.500 0.294 0.000 2.628 17 R HA 0.691 5.028 4.340 -0.004 0.000 0.288 17 R C -0.651 175.796 176.300 0.245 0.000 0.980 17 R CA -0.507 55.741 56.100 0.245 0.000 0.891 17 R CB 1.924 32.314 30.300 0.151 0.000 1.188 17 R HN 0.960 nan 8.270 nan 0.000 0.450 18 M N 1.321 121.091 119.600 0.283 0.000 2.321 18 M HA 0.520 4.997 4.480 -0.004 0.000 0.315 18 M C -1.005 175.342 176.300 0.078 0.000 1.052 18 M CA -0.319 55.096 55.300 0.193 0.000 0.936 18 M CB 1.886 34.681 32.600 0.324 0.000 1.639 18 M HN 0.677 nan 8.290 nan 0.000 0.433 19 E N 2.787 122.954 120.200 -0.056 0.000 2.171 19 E HA 0.723 5.070 4.350 -0.004 0.000 0.271 19 E C -0.571 175.823 176.600 -0.343 0.000 0.916 19 E CA -0.702 55.590 56.400 -0.181 0.000 0.774 19 E CB 2.234 31.860 29.700 -0.123 0.000 1.128 19 E HN 0.890 nan 8.360 nan 0.000 0.403 20 G N 0.730 109.092 108.800 -0.730 0.000 2.684 20 G HA2 0.566 4.524 3.960 -0.004 0.000 0.290 20 G HA3 0.566 4.524 3.960 -0.004 0.000 0.290 20 G C -1.232 173.222 174.900 -0.743 0.000 1.425 20 G CA -0.643 43.992 45.100 -0.776 0.000 0.822 20 G HN 0.450 nan 8.290 nan 0.000 0.482 21 S N -1.562 114.008 115.700 -0.218 0.000 2.541 21 S HA 0.768 5.235 4.470 -0.004 0.000 0.271 21 S C -1.467 173.232 174.600 0.166 0.000 1.133 21 S CA -0.735 57.512 58.200 0.079 0.000 0.876 21 S CB 2.081 65.296 63.200 0.026 0.000 1.105 21 S HN 1.085 nan 8.310 nan 0.000 0.470 22 V N 2.846 122.871 119.914 0.185 0.000 2.525 22 V HA 0.485 4.602 4.120 -0.004 0.000 0.299 22 V C -0.484 175.641 176.094 0.052 0.000 1.034 22 V CA -0.822 61.438 62.300 -0.067 0.000 0.863 22 V CB 1.067 32.403 31.823 -0.812 0.000 0.999 22 V HN 1.060 nan 8.190 nan 0.000 0.423 23 N N 3.882 122.638 118.700 0.093 0.000 2.710 23 N HA -0.216 4.521 4.740 -0.004 0.000 0.249 23 N C 1.175 176.758 175.510 0.121 0.000 1.059 23 N CA 1.929 55.044 53.050 0.109 0.000 0.720 23 N CB -1.039 37.519 38.487 0.119 0.000 0.983 23 N HN 1.553 nan 8.380 nan 0.000 0.544 24 G N -1.528 107.342 108.800 0.116 0.000 2.179 24 G HA2 -0.369 3.588 3.960 -0.004 0.000 0.260 24 G HA3 -0.369 3.588 3.960 -0.004 0.000 0.260 24 G C -0.186 174.804 174.900 0.151 0.000 0.977 24 G CA 0.462 45.624 45.100 0.104 0.000 0.641 24 G HN 0.805 nan 8.290 nan 0.000 0.533 25 H N 2.043 121.201 119.070 0.148 0.000 2.864 25 H HA 0.394 4.948 4.556 -0.004 0.000 0.281 25 H C -0.013 175.501 175.328 0.309 0.000 1.093 25 H CA 0.047 56.226 56.048 0.219 0.000 1.453 25 H CB 0.381 30.312 29.762 0.281 0.000 1.462 25 H HN 0.478 nan 8.280 nan 0.000 0.480 26 E N 5.522 125.692 120.200 -0.049 0.000 2.331 26 E HA 0.213 4.560 4.350 -0.004 0.000 0.272 26 E C -0.522 176.169 176.600 0.153 0.000 1.036 26 E CA -0.262 56.142 56.400 0.007 0.000 0.864 26 E CB 1.227 30.884 29.700 -0.072 0.000 1.035 26 E HN 0.483 nan 8.360 nan 0.000 0.408 27 F N -1.092 118.925 119.950 0.111 0.000 2.711 27 F HA 0.565 5.090 4.527 -0.004 0.000 0.313 27 F C -0.960 174.926 175.800 0.143 0.000 1.141 27 F CA -1.079 57.017 58.000 0.161 0.000 0.941 27 F CB 1.394 40.572 39.000 0.296 0.000 1.349 27 F HN 0.192 nan 8.300 nan 0.000 0.464 28 E N 1.489 121.864 120.200 0.292 0.000 2.317 28 E HA 0.710 5.057 4.350 -0.004 0.000 0.270 28 E C -1.529 175.295 176.600 0.373 0.000 0.885 28 E CA -0.889 55.645 56.400 0.223 0.000 0.760 28 E CB 3.431 33.205 29.700 0.123 0.000 1.227 28 E HN 0.605 nan 8.360 nan 0.000 0.434 29 I N 1.486 122.277 120.570 0.368 0.000 2.647 29 I HA 0.312 4.479 4.170 -0.004 0.000 0.295 29 I C -0.661 175.621 176.117 0.275 0.000 1.078 29 I CA -0.532 60.988 61.300 0.366 0.000 1.048 29 I CB 2.168 40.473 38.000 0.508 0.000 1.239 29 I HN 0.379 nan 8.210 nan 0.000 0.421 30 E N 3.070 123.389 120.200 0.198 0.000 2.266 30 E HA 0.757 5.104 4.350 -0.004 0.000 0.268 30 E C -0.610 176.056 176.600 0.110 0.000 0.879 30 E CA -0.759 55.736 56.400 0.159 0.000 0.762 30 E CB 2.902 32.673 29.700 0.119 0.000 1.199 30 E HN 0.785 nan 8.360 nan 0.000 0.422 31 G N 1.303 110.173 108.800 0.117 0.000 2.663 31 G HA2 0.538 4.495 3.960 -0.004 0.000 0.299 31 G HA3 0.538 4.495 3.960 -0.004 0.000 0.299 31 G C -1.580 173.349 174.900 0.049 0.000 1.372 31 G CA -0.707 44.426 45.100 0.055 0.000 0.781 31 G HN 0.539 nan 8.290 nan 0.000 0.491 32 E N -1.316 118.846 120.200 -0.064 0.000 2.383 32 E HA 0.731 5.079 4.350 -0.004 0.000 0.275 32 E C -0.500 175.776 176.600 -0.540 0.000 0.918 32 E CA -1.083 55.175 56.400 -0.237 0.000 0.764 32 E CB 2.276 31.881 29.700 -0.158 0.000 1.252 32 E HN 1.156 nan 8.360 nan 0.000 0.449 33 G N 0.626 108.756 108.800 -1.118 0.000 2.682 33 G HA2 0.601 4.559 3.960 -0.004 0.000 0.290 33 G HA3 0.601 4.559 3.960 -0.004 0.000 0.290 33 G C -1.554 172.856 174.900 -0.816 0.000 1.425 33 G CA -0.652 43.701 45.100 -1.245 0.000 0.807 33 G HN 0.788 nan 8.290 nan 0.000 0.482 34 E N -1.620 118.353 120.200 -0.378 0.000 2.416 34 E HA 0.732 5.080 4.350 -0.004 0.000 0.280 34 E C -0.336 176.244 176.600 -0.034 0.000 1.055 34 E CA -0.766 55.545 56.400 -0.148 0.000 0.825 34 E CB 1.755 31.434 29.700 -0.034 0.000 1.312 34 E HN 1.699 nan 8.360 nan 0.000 0.452 35 G N 0.277 109.115 108.800 0.064 0.000 2.325 35 G HA2 0.365 4.322 3.960 -0.004 0.000 0.295 35 G HA3 0.365 4.322 3.960 -0.004 0.000 0.295 35 G C -1.601 173.388 174.900 0.147 0.000 1.274 35 G CA -1.080 44.060 45.100 0.067 0.000 0.857 35 G HN 0.360 nan 8.290 nan 0.000 0.499 36 R N 0.978 121.372 120.500 -0.177 0.000 2.363 36 R HA 0.316 4.653 4.340 -0.004 0.000 0.297 36 R C -2.066 174.200 176.300 -0.056 0.000 1.208 36 R CA -1.588 54.436 56.100 -0.126 0.000 1.121 36 R CB 2.442 32.561 30.300 -0.301 0.000 1.124 36 R HN 0.190 nan 8.270 nan 0.000 0.561 37 P HA -0.144 nan 4.420 nan 0.000 0.219 37 P C 0.340 177.474 177.300 -0.276 0.000 1.146 37 P CA 1.299 64.215 63.100 -0.307 0.000 0.808 37 P CB 0.145 31.448 31.700 -0.662 0.000 0.779 38 Y N -0.581 119.728 120.300 0.016 0.000 2.523 38 Y HA 0.075 4.622 4.550 -0.004 0.000 0.279 38 Y C 2.031 177.980 175.900 0.080 0.000 1.139 38 Y CA 0.568 58.702 58.100 0.056 0.000 1.296 38 Y CB -0.464 38.028 38.460 0.052 0.000 1.045 38 Y HN 0.047 nan 8.280 nan 0.000 0.538 39 E N -0.619 119.697 120.200 0.192 0.000 2.447 39 E HA 0.151 4.498 4.350 -0.004 0.000 0.195 39 E C 1.237 177.971 176.600 0.223 0.000 1.028 39 E CA 0.445 56.978 56.400 0.222 0.000 0.876 39 E CB 0.255 30.134 29.700 0.297 0.000 0.885 39 E HN 0.410 nan 8.360 nan 0.000 0.500 40 G N 1.987 110.861 108.800 0.124 0.000 2.248 40 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.263 40 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.263 40 G C -0.269 174.746 174.900 0.193 0.000 1.082 40 G CA 0.607 45.784 45.100 0.127 0.000 0.863 40 G HN 0.294 nan 8.290 nan 0.000 0.495 41 F N -1.924 118.078 119.950 0.086 0.000 2.645 41 F HA 0.885 5.409 4.527 -0.005 0.000 0.310 41 F C -0.645 175.129 175.800 -0.043 0.000 1.102 41 F CA -0.902 57.057 58.000 -0.067 0.000 0.952 41 F CB 1.345 40.319 39.000 -0.043 0.000 1.326 41 F HN 0.574 nan 8.300 nan 0.000 0.456 42 Q N 0.400 120.170 119.800 -0.050 0.000 2.578 42 Q HA 0.645 4.982 4.340 -0.004 0.000 0.284 42 Q C -1.937 174.071 176.000 0.013 0.000 0.960 42 Q CA -0.990 54.744 55.803 -0.114 0.000 0.809 42 Q CB 2.349 30.806 28.738 -0.468 0.000 1.462 42 Q HN 0.959 nan 8.270 nan 0.000 0.392 43 T N -1.530 113.090 114.554 0.111 0.000 2.893 43 T HA 0.926 5.274 4.350 -0.004 0.000 0.291 43 T C -0.715 174.032 174.700 0.078 0.000 1.028 43 T CA -0.358 61.843 62.100 0.169 0.000 0.995 43 T CB 1.856 70.864 68.868 0.233 0.000 1.051 43 T HN 0.942 nan 8.240 nan 0.000 0.470 44 A N 1.794 124.685 122.820 0.119 0.000 2.475 44 A HA 0.815 5.132 4.320 -0.004 0.000 0.301 44 A C -0.749 176.858 177.584 0.038 0.000 1.059 44 A CA -1.036 51.042 52.037 0.069 0.000 0.710 44 A CB 1.755 20.937 19.000 0.303 0.000 1.288 44 A HN 0.951 nan 8.150 nan 0.000 0.408 45 K N 2.536 122.917 120.400 -0.032 0.000 2.483 45 K HA 0.566 4.884 4.320 -0.004 0.000 0.256 45 K C -1.558 175.009 176.600 -0.054 0.000 0.961 45 K CA -0.557 55.703 56.287 -0.044 0.000 0.873 45 K CB 0.710 33.178 32.500 -0.053 0.000 1.107 45 K HN 0.518 nan 8.250 nan 0.000 0.432 46 L N 3.604 124.783 121.223 -0.073 0.000 2.334 46 L HA 0.535 4.873 4.340 -0.004 0.000 0.276 46 L C -0.374 176.474 176.870 -0.037 0.000 1.014 46 L CA -0.630 54.171 54.840 -0.065 0.000 0.815 46 L CB 1.406 43.427 42.059 -0.063 0.000 1.268 46 L HN 0.645 nan 8.230 nan 0.000 0.428 47 K N 1.618 122.041 120.400 0.038 0.000 2.397 47 K HA 0.540 4.857 4.320 -0.004 0.000 0.253 47 K C -1.009 175.682 176.600 0.151 0.000 0.932 47 K CA -0.794 55.527 56.287 0.057 0.000 0.795 47 K CB 2.781 35.304 32.500 0.038 0.000 1.159 47 K HN 0.203 nan 8.250 nan 0.000 0.424 48 V N 3.150 123.163 119.914 0.166 0.000 2.415 48 V HA -0.006 4.111 4.120 -0.004 0.000 0.267 48 V C 1.298 177.491 176.094 0.166 0.000 1.042 48 V CA 0.263 62.697 62.300 0.223 0.000 1.000 48 V CB 0.453 32.405 31.823 0.215 0.000 1.015 48 V HN 1.024 nan 8.190 nan 0.000 0.478 49 T N 1.393 116.056 114.554 0.182 0.000 3.014 49 T HA 0.282 4.630 4.350 -0.004 0.000 0.250 49 T C 0.499 175.277 174.700 0.130 0.000 1.060 49 T CA 0.046 62.225 62.100 0.132 0.000 1.040 49 T CB 0.333 69.273 68.868 0.119 0.000 0.971 49 T HN 0.498 nan 8.240 nan 0.000 0.497 50 K N 0.055 120.557 120.400 0.171 0.000 2.501 50 K HA 0.526 4.843 4.320 -0.004 0.000 0.252 50 K C 0.197 176.930 176.600 0.221 0.000 0.934 50 K CA -0.439 55.940 56.287 0.153 0.000 0.797 50 K CB 2.043 34.614 32.500 0.117 0.000 1.270 50 K HN 0.143 nan 8.250 nan 0.000 0.431 51 G N 1.132 110.045 108.800 0.188 0.000 2.143 51 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.249 51 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.249 51 G C 0.338 175.450 174.900 0.353 0.000 0.981 51 G CA -0.055 45.199 45.100 0.256 0.000 0.665 51 G HN 0.822 nan 8.290 nan 0.000 0.528 52 G N 0.314 109.244 108.800 0.218 0.000 2.507 52 G HA2 0.673 4.630 3.960 -0.004 0.000 0.271 52 G HA3 0.673 4.630 3.960 -0.004 0.000 0.271 52 G C -1.234 173.731 174.900 0.108 0.000 1.189 52 G CA -0.357 44.827 45.100 0.140 0.000 0.859 52 G HN 0.332 nan 8.290 nan 0.000 0.542 53 P HA 0.298 nan 4.420 nan 0.000 0.278 53 P C -0.259 176.970 177.300 -0.118 0.000 1.238 53 P CA -0.507 62.584 63.100 -0.016 0.000 0.794 53 P CB 1.357 33.039 31.700 -0.030 0.000 0.955 54 L N 4.109 125.178 121.223 -0.257 0.000 2.410 54 L HA 0.181 4.519 4.340 -0.004 0.000 0.273 54 L C -1.284 175.209 176.870 -0.629 0.000 1.152 54 L CA -1.443 53.032 54.840 -0.609 0.000 0.855 54 L CB 0.434 41.874 42.059 -1.032 0.000 1.129 54 L HN 0.297 nan 8.230 nan 0.000 0.463 55 P HA 0.100 nan 4.420 nan 0.000 0.249 55 P C -0.889 176.292 177.300 -0.198 0.000 1.544 55 P CA 0.149 63.055 63.100 -0.323 0.000 0.932 55 P CB -0.303 31.251 31.700 -0.245 0.000 1.524 56 F N -3.078 116.702 119.950 -0.284 0.000 2.711 56 F HA 0.759 5.284 4.527 -0.003 0.000 0.313 56 F C -0.975 174.635 175.800 -0.317 0.000 1.141 56 F CA -2.284 55.530 58.000 -0.311 0.000 0.941 56 F CB 0.357 39.148 39.000 -0.348 0.000 1.349 56 F HN -0.188 nan 8.300 nan 0.000 0.464 57 A N 2.617 125.364 122.820 -0.122 0.000 2.522 57 A HA 0.039 4.356 4.320 -0.004 0.000 0.256 57 A C 0.800 178.346 177.584 -0.063 0.000 1.086 57 A CA -0.114 51.804 52.037 -0.197 0.000 0.763 57 A CB -0.442 18.431 19.000 -0.212 0.000 1.024 57 A HN 1.050 nan 8.150 nan 0.000 0.502 58 W N 2.816 123.916 121.300 -0.334 0.000 2.331 58 W HA -0.192 4.466 4.660 -0.004 0.000 0.291 58 W C 0.398 176.967 176.519 0.083 0.000 1.214 58 W CA 2.127 59.399 57.345 -0.121 0.000 1.228 58 W CB -0.080 29.309 29.460 -0.118 0.000 1.135 58 W HN 0.842 nan 8.180 nan 0.000 0.537 59 D N 1.009 121.507 120.400 0.163 0.000 2.228 59 D HA -0.228 4.409 4.640 -0.004 0.000 0.203 59 D C 1.949 178.475 176.300 0.377 0.000 0.988 59 D CA 2.060 56.193 54.000 0.221 0.000 0.864 59 D CB -0.604 40.121 40.800 -0.124 0.000 0.928 59 D HN 0.510 nan 8.370 nan 0.000 0.469 60 I N -2.505 118.189 120.570 0.207 0.000 2.928 60 I HA -0.070 4.097 4.170 -0.004 0.000 0.266 60 I C 1.861 178.097 176.117 0.198 0.000 1.234 60 I CA 0.698 62.186 61.300 0.314 0.000 1.483 60 I CB -0.185 37.852 38.000 0.061 0.000 1.097 60 I HN -0.113 nan 8.210 nan 0.000 0.455 61 L N 1.103 122.324 121.223 -0.004 0.000 2.354 61 L HA 0.022 4.359 4.340 -0.004 0.000 0.212 61 L C 2.893 179.718 176.870 -0.076 0.000 1.091 61 L CA 0.940 55.690 54.840 -0.151 0.000 0.828 61 L CB -0.512 41.273 42.059 -0.457 0.000 0.973 61 L HN 0.402 nan 8.230 nan 0.000 0.461 62 S N 0.756 116.500 115.700 0.073 0.000 2.370 62 S HA -0.088 4.380 4.470 -0.004 0.000 0.226 62 S C -0.609 174.140 174.600 0.248 0.000 1.033 62 S CA 0.920 59.346 58.200 0.377 0.000 1.011 62 S CB -1.794 61.766 63.200 0.600 0.000 0.852 62 S HN 0.231 nan 8.310 nan 0.000 0.457 63 P HA 0.069 nan 4.420 nan 0.000 0.239 63 P C 0.883 178.128 177.300 -0.092 0.000 1.184 63 P CA 0.667 63.706 63.100 -0.101 0.000 0.760 63 P CB -0.085 31.428 31.700 -0.311 0.000 0.884 64 Q N -1.664 118.090 119.800 -0.077 0.000 2.392 64 Q HA 0.174 4.511 4.340 -0.004 0.000 0.203 64 Q C 0.561 176.435 176.000 -0.212 0.000 0.917 64 Q CA 0.390 56.151 55.803 -0.070 0.000 0.939 64 Q CB -0.191 28.415 28.738 -0.220 0.000 1.063 64 Q HN 0.334 nan 8.270 nan 0.000 0.516 70 K N 0.968 121.242 120.400 -0.209 0.000 2.486 70 K HA 0.251 4.568 4.320 -0.004 0.000 0.194 70 K C 1.949 178.345 176.600 -0.340 0.000 1.033 70 K CA 0.873 56.831 56.287 -0.549 0.000 1.004 70 K CB -0.282 31.340 32.500 -1.465 0.000 0.798 70 K HN 0.625 nan 8.250 nan 0.000 0.495 71 A N 0.131 122.916 122.820 -0.058 0.000 2.070 71 A HA -0.143 4.174 4.320 -0.004 0.000 0.220 71 A C 0.692 178.118 177.584 -0.263 0.000 1.159 71 A CA 0.982 52.923 52.037 -0.160 0.000 0.656 71 A CB -0.434 18.147 19.000 -0.697 0.000 0.800 71 A HN 0.243 nan 8.150 nan 0.000 0.453 72 Y N -0.363 119.835 120.300 -0.170 0.000 2.867 72 Y HA 0.404 4.952 4.550 -0.004 0.000 0.351 72 Y C -0.087 175.748 175.900 -0.110 0.000 1.046 72 Y CA -0.615 57.407 58.100 -0.131 0.000 1.520 72 Y CB 0.022 38.423 38.460 -0.100 0.000 1.337 72 Y HN -0.041 nan 8.280 nan 0.000 0.525 73 V N 1.283 121.217 119.914 0.034 0.000 2.394 73 V HA 0.192 4.310 4.120 -0.004 0.000 0.282 73 V C 0.140 176.282 176.094 0.081 0.000 1.031 73 V CA -1.503 60.805 62.300 0.013 0.000 0.881 73 V CB 1.653 33.462 31.823 -0.023 0.000 0.982 73 V HN 0.233 nan 8.190 nan 0.000 0.451 74 K N 3.829 124.243 120.400 0.023 0.000 2.383 74 K HA 0.264 4.581 4.320 -0.004 0.000 0.286 74 K C -0.838 175.761 176.600 -0.003 0.000 1.051 74 K CA -0.129 56.202 56.287 0.073 0.000 0.974 74 K CB 0.173 32.724 32.500 0.086 0.000 0.968 74 K HN 0.783 nan 8.250 nan 0.000 0.475 75 H N 3.696 122.801 119.070 0.058 0.000 2.495 75 H HA 0.340 4.893 4.556 -0.004 0.000 0.348 75 H C -2.205 173.129 175.328 0.010 0.000 1.113 75 H CA -1.717 54.342 56.048 0.018 0.000 1.195 75 H CB 1.408 31.160 29.762 -0.017 0.000 1.521 75 H HN 0.586 nan 8.280 nan 0.000 0.509 76 P HA 0.098 nan 4.420 nan 0.000 0.272 76 P C 0.275 177.607 177.300 0.053 0.000 1.223 76 P CA -0.292 62.839 63.100 0.051 0.000 0.784 76 P CB 0.900 32.602 31.700 0.005 0.000 0.923 77 A N 2.357 125.211 122.820 0.057 0.000 2.024 77 A HA -0.179 4.138 4.320 -0.004 0.000 0.220 77 A C 1.521 179.121 177.584 0.027 0.000 1.164 77 A CA 1.830 53.895 52.037 0.046 0.000 0.643 77 A CB -0.992 18.035 19.000 0.045 0.000 0.806 77 A HN 0.699 nan 8.150 nan 0.000 0.451 78 D N -0.722 119.700 120.400 0.037 0.000 2.340 78 D HA 0.071 4.709 4.640 -0.004 0.000 0.220 78 D C 0.298 176.603 176.300 0.008 0.000 1.039 78 D CA 0.047 54.072 54.000 0.042 0.000 0.866 78 D CB -0.178 40.681 40.800 0.098 0.000 0.913 78 D HN 0.456 nan 8.370 nan 0.000 0.523 79 I N 1.632 122.162 120.570 -0.067 0.000 2.354 79 I HA 0.248 4.415 4.170 -0.004 0.000 0.286 79 I C -2.400 173.599 176.117 -0.196 0.000 1.007 79 I CA -2.324 58.859 61.300 -0.195 0.000 1.167 79 I CB 1.707 39.460 38.000 -0.412 0.000 1.320 79 I HN -0.398 nan 8.210 nan 0.000 0.458 80 P HA -0.071 nan 4.420 nan 0.000 0.262 80 P C -0.560 176.547 177.300 -0.320 0.000 1.182 80 P CA 0.061 63.054 63.100 -0.179 0.000 0.761 80 P CB 0.459 32.086 31.700 -0.123 0.000 0.795 81 D N 2.596 122.783 120.400 -0.354 0.000 2.494 81 D HA 0.005 4.642 4.640 -0.004 0.000 0.217 81 D C 0.717 176.784 176.300 -0.389 0.000 1.153 81 D CA -0.395 53.244 54.000 -0.602 0.000 0.954 81 D CB -0.190 40.328 40.800 -0.471 0.000 1.034 81 D HN 0.314 nan 8.370 nan 0.000 0.518 82 Y N 3.659 123.571 120.300 -0.646 0.000 2.165 82 Y HA -0.237 4.310 4.550 -0.005 0.000 0.286 82 Y C 1.219 176.728 175.900 -0.653 0.000 1.155 82 Y CA 1.742 59.446 58.100 -0.660 0.000 1.164 82 Y CB -0.223 37.722 38.460 -0.858 0.000 0.978 82 Y HN 0.327 nan 8.280 nan 0.000 0.513 83 F N 0.158 119.901 119.950 -0.344 0.000 2.084 83 F HA -0.160 4.365 4.527 -0.004 0.000 0.296 83 F C 2.385 178.116 175.800 -0.115 0.000 1.111 83 F CA 1.640 59.346 58.000 -0.491 0.000 1.224 83 F CB -0.564 38.172 39.000 -0.441 0.000 0.991 83 F HN -0.197 nan 8.300 nan 0.000 0.471 84 K N 0.551 121.035 120.400 0.140 0.000 2.097 84 K HA -0.125 4.192 4.320 -0.004 0.000 0.206 84 K C 1.978 178.688 176.600 0.185 0.000 1.049 84 K CA 1.202 57.634 56.287 0.242 0.000 0.933 84 K CB -0.501 32.034 32.500 0.058 0.000 0.717 84 K HN 0.296 nan 8.250 nan 0.000 0.442 85 L N 1.262 122.471 121.223 -0.023 0.000 2.265 85 L HA -0.153 4.184 4.340 -0.004 0.000 0.215 85 L C 2.415 179.225 176.870 -0.099 0.000 1.117 85 L CA 1.081 55.885 54.840 -0.059 0.000 0.782 85 L CB -0.465 41.515 42.059 -0.132 0.000 0.914 85 L HN 0.261 nan 8.230 nan 0.000 0.441 86 S N -1.055 114.516 115.700 -0.216 0.000 2.522 86 S HA 0.007 4.474 4.470 -0.004 0.000 0.227 86 S C 0.651 175.107 174.600 -0.241 0.000 0.986 86 S CA -0.213 57.802 58.200 -0.307 0.000 0.929 86 S CB -0.395 62.532 63.200 -0.455 0.000 0.769 86 S HN 0.121 nan 8.310 nan 0.000 0.529 87 F N 2.692 122.693 119.950 0.085 0.000 2.380 87 F HA 0.369 4.894 4.527 -0.005 0.000 0.325 87 F C -0.914 174.929 175.800 0.070 0.000 1.136 87 F CA -2.119 55.955 58.000 0.124 0.000 1.171 87 F CB 0.632 39.757 39.000 0.208 0.000 1.230 87 F HN -0.050 nan 8.300 nan 0.000 0.554 88 P HA -0.045 nan 4.420 nan 0.000 0.231 88 P C 0.595 178.062 177.300 0.278 0.000 1.168 88 P CA 1.007 64.320 63.100 0.355 0.000 0.779 88 P CB 0.211 32.024 31.700 0.187 0.000 0.844 89 E N 0.433 120.697 120.200 0.106 0.000 2.058 89 E HA 0.089 4.437 4.350 -0.004 0.000 0.194 89 E C 1.475 178.053 176.600 -0.037 0.000 0.997 89 E CA 1.528 57.948 56.400 0.032 0.000 0.801 89 E CB -0.811 28.882 29.700 -0.011 0.000 0.746 89 E HN 0.339 nan 8.360 nan 0.000 0.450 90 G N -0.447 108.208 108.800 -0.241 0.000 2.512 90 G HA2 -0.075 3.883 3.960 -0.004 0.000 0.210 90 G HA3 -0.075 3.883 3.960 -0.004 0.000 0.210 90 G C -0.629 174.141 174.900 -0.217 0.000 1.295 90 G CA -0.438 44.343 45.100 -0.532 0.000 0.934 90 G HN 0.442 nan 8.290 nan 0.000 0.554 91 F N -1.656 118.148 119.950 -0.243 0.000 2.668 91 F HA 0.891 5.415 4.527 -0.005 0.000 0.309 91 F C -0.572 175.247 175.800 0.031 0.000 1.117 91 F CA -1.381 56.570 58.000 -0.082 0.000 0.951 91 F CB 1.368 40.359 39.000 -0.016 0.000 1.323 91 F HN 0.613 nan 8.300 nan 0.000 0.451 92 K N 1.784 122.302 120.400 0.197 0.000 2.221 92 K HA 0.546 4.863 4.320 -0.004 0.000 0.243 92 K C -1.569 175.238 176.600 0.345 0.000 0.968 92 K CA -0.801 55.526 56.287 0.067 0.000 0.846 92 K CB 2.379 34.882 32.500 0.005 0.000 1.141 92 K HN 0.828 nan 8.250 nan 0.000 0.434 93 W N 0.890 122.218 121.300 0.047 0.000 3.107 93 W HA 0.458 5.115 4.660 -0.005 0.000 0.331 93 W C -1.376 175.067 176.519 -0.126 0.000 1.204 93 W CA -0.781 56.540 57.345 -0.040 0.000 1.184 93 W CB 0.910 30.337 29.460 -0.054 0.000 1.421 93 W HN 0.714 nan 8.180 nan 0.000 0.544 94 E N 2.160 122.458 120.200 0.164 0.000 2.292 94 E HA 0.729 5.076 4.350 -0.004 0.000 0.272 94 E C -1.592 175.063 176.600 0.091 0.000 0.881 94 E CA -1.066 55.376 56.400 0.069 0.000 0.754 94 E CB 3.397 33.088 29.700 -0.015 0.000 1.201 94 E HN 0.546 nan 8.360 nan 0.000 0.425 95 R N 2.228 122.798 120.500 0.116 0.000 2.673 95 R HA 0.596 4.933 4.340 -0.004 0.000 0.281 95 R C -1.857 174.452 176.300 0.015 0.000 0.991 95 R CA -0.782 55.352 56.100 0.057 0.000 0.896 95 R CB 2.312 32.708 30.300 0.160 0.000 1.201 95 R HN 0.473 nan 8.270 nan 0.000 0.457 96 V N 5.100 124.994 119.914 -0.033 0.000 2.531 96 V HA 0.456 4.573 4.120 -0.004 0.000 0.301 96 V C -0.450 175.595 176.094 -0.080 0.000 1.034 96 V CA -0.685 61.594 62.300 -0.035 0.000 0.865 96 V CB 1.911 33.710 31.823 -0.040 0.000 0.995 96 V HN 0.761 nan 8.190 nan 0.000 0.424 97 M N 4.761 124.317 119.600 -0.073 0.000 2.114 97 M HA 0.521 4.998 4.480 -0.004 0.000 0.332 97 M C -0.710 175.468 176.300 -0.203 0.000 1.014 97 M CA -0.414 54.756 55.300 -0.216 0.000 0.956 97 M CB 1.307 33.762 32.600 -0.240 0.000 1.551 97 M HN 0.458 nan 8.290 nan 0.000 0.427 98 N N 3.557 122.101 118.700 -0.261 0.000 2.485 98 N HA 0.417 5.154 4.740 -0.004 0.000 0.243 98 N C -1.235 174.141 175.510 -0.224 0.000 0.987 98 N CA -0.039 52.921 53.050 -0.150 0.000 0.940 98 N CB 0.744 39.169 38.487 -0.103 0.000 1.122 98 N HN 0.415 nan 8.380 nan 0.000 0.509 99 F N 0.772 120.675 119.950 -0.079 0.000 2.380 99 F HA 0.127 4.652 4.527 -0.004 0.000 0.325 99 F C 2.143 177.867 175.800 -0.128 0.000 1.136 99 F CA -0.620 57.293 58.000 -0.146 0.000 1.171 99 F CB 1.050 40.014 39.000 -0.060 0.000 1.230 99 F HN 0.461 nan 8.300 nan 0.000 0.554 100 E N -0.233 119.964 120.200 -0.005 0.000 2.268 100 E HA -0.177 4.170 4.350 -0.004 0.000 0.195 100 E C 0.522 177.201 176.600 0.131 0.000 0.995 100 E CA 1.307 57.734 56.400 0.045 0.000 0.836 100 E CB -0.393 29.329 29.700 0.036 0.000 0.763 100 E HN 0.673 nan 8.360 nan 0.000 0.491 101 D N -0.178 120.371 120.400 0.249 0.000 2.342 101 D HA 0.112 4.749 4.640 -0.004 0.000 0.221 101 D C 1.245 177.620 176.300 0.125 0.000 1.101 101 D CA 0.375 54.502 54.000 0.212 0.000 0.837 101 D CB 0.508 41.486 40.800 0.298 0.000 0.938 101 D HN 0.334 nan 8.370 nan 0.000 0.508 102 G N -0.747 108.107 108.800 0.089 0.000 2.194 102 G HA2 -0.163 3.794 3.960 -0.004 0.000 0.236 102 G HA3 -0.163 3.794 3.960 -0.004 0.000 0.236 102 G C 0.700 175.535 174.900 -0.107 0.000 0.987 102 G CA -0.110 44.992 45.100 0.003 0.000 0.635 102 G HN 0.767 nan 8.290 nan 0.000 0.520 103 G N -0.722 107.953 108.800 -0.208 0.000 2.554 103 G HA2 0.563 4.521 3.960 -0.004 0.000 0.238 103 G HA3 0.563 4.521 3.960 -0.004 0.000 0.238 103 G C -0.257 174.416 174.900 -0.379 0.000 1.259 103 G CA 0.592 45.181 45.100 -0.852 0.000 0.843 103 G HN 1.143 nan 8.290 nan 0.000 0.582 104 V N 1.319 120.986 119.914 -0.412 0.000 2.686 104 V HA 0.411 4.528 4.120 -0.004 0.000 0.306 104 V C -0.399 175.736 176.094 0.069 0.000 1.065 104 V CA -0.693 61.584 62.300 -0.039 0.000 0.894 104 V CB 1.963 33.750 31.823 -0.060 0.000 1.004 104 V HN 0.574 nan 8.190 nan 0.000 0.424 105 V N 3.648 123.709 119.914 0.245 0.000 2.448 105 V HA 0.694 4.811 4.120 -0.004 0.000 0.295 105 V C 0.189 176.355 176.094 0.119 0.000 1.025 105 V CA -0.292 62.152 62.300 0.241 0.000 0.859 105 V CB 2.221 34.285 31.823 0.401 0.000 0.988 105 V HN 1.036 nan 8.190 nan 0.000 0.431 106 T N 2.790 117.386 114.554 0.070 0.000 2.829 106 T HA 0.850 5.197 4.350 -0.004 0.000 0.280 106 T C -0.968 173.738 174.700 0.011 0.000 0.999 106 T CA -0.568 61.549 62.100 0.028 0.000 0.983 106 T CB 1.691 70.559 68.868 0.000 0.000 0.968 106 T HN 0.378 nan 8.240 nan 0.000 0.446 107 V N 3.140 123.055 119.914 0.001 0.000 2.841 107 V HA 0.776 4.893 4.120 -0.004 0.000 0.310 107 V C -0.034 175.962 176.094 -0.162 0.000 1.090 107 V CA -0.959 61.304 62.300 -0.061 0.000 0.930 107 V CB 2.238 34.084 31.823 0.038 0.000 1.014 107 V HN 1.255 nan 8.190 nan 0.000 0.425 108 T N 0.972 115.351 114.554 -0.292 0.000 2.906 108 T HA 0.795 5.143 4.350 -0.004 0.000 0.295 108 T C -1.063 173.251 174.700 -0.643 0.000 1.061 108 T CA -0.773 61.087 62.100 -0.398 0.000 1.000 108 T CB 2.552 71.278 68.868 -0.236 0.000 1.103 108 T HN 0.642 nan 8.240 nan 0.000 0.486 109 Q N 0.944 120.236 119.800 -0.846 0.000 2.340 109 Q HA 0.308 4.645 4.340 -0.004 0.000 0.276 109 Q C -2.232 173.385 176.000 -0.637 0.000 1.048 109 Q CA -0.453 54.771 55.803 -0.964 0.000 0.832 109 Q CB 2.967 30.525 28.738 -1.966 0.000 1.373 109 Q HN 0.904 nan 8.270 nan 0.000 0.409 110 D N 1.261 121.416 120.400 -0.408 0.000 2.375 110 D HA 0.478 5.115 4.640 -0.004 0.000 0.247 110 D C -1.290 174.891 176.300 -0.199 0.000 1.061 110 D CA -0.113 53.728 54.000 -0.265 0.000 0.834 110 D CB 1.644 42.357 40.800 -0.146 0.000 1.247 110 D HN 0.389 nan 8.370 nan 0.000 0.489 111 S N 1.310 116.840 115.700 -0.284 0.000 2.502 111 S HA 0.664 5.131 4.470 -0.004 0.000 0.304 111 S C -0.564 174.057 174.600 0.036 0.000 1.097 111 S CA -0.677 57.462 58.200 -0.101 0.000 1.045 111 S CB 1.597 64.451 63.200 -0.577 0.000 1.019 111 S HN 0.579 nan 8.310 nan 0.000 0.481 112 S N 1.783 117.681 115.700 0.329 0.000 2.638 112 S HA 0.768 5.236 4.470 -0.004 0.000 0.274 112 S C -1.652 173.278 174.600 0.551 0.000 1.157 112 S CA -0.893 57.550 58.200 0.404 0.000 0.826 112 S CB 1.164 64.475 63.200 0.184 0.000 1.139 112 S HN 0.478 nan 8.310 nan 0.000 0.474 113 L N 1.335 122.841 121.223 0.472 0.000 2.294 113 L HA 0.607 4.944 4.340 -0.004 0.000 0.283 113 L C -0.970 175.957 176.870 0.095 0.000 1.015 113 L CA 0.040 54.997 54.840 0.196 0.000 0.831 113 L CB 0.810 42.934 42.059 0.109 0.000 1.217 113 L HN 0.849 nan 8.230 nan 0.000 0.420 114 Q N 3.366 123.184 119.800 0.030 0.000 2.305 114 Q HA 0.286 4.623 4.340 -0.004 0.000 0.271 114 Q C -0.728 175.261 176.000 -0.019 0.000 1.046 114 Q CA -0.727 55.087 55.803 0.019 0.000 0.798 114 Q CB 1.994 30.755 28.738 0.037 0.000 1.286 114 Q HN 0.714 nan 8.270 nan 0.000 0.435 115 D N 1.432 121.822 120.400 -0.018 0.000 2.686 115 D HA -0.228 4.410 4.640 -0.004 0.000 0.235 115 D C 0.728 176.996 176.300 -0.053 0.000 1.160 115 D CA 1.674 55.659 54.000 -0.026 0.000 0.645 115 D CB -0.860 39.932 40.800 -0.013 0.000 1.039 115 D HN 1.045 nan 8.370 nan 0.000 0.423 116 G N -0.530 108.220 108.800 -0.083 0.000 2.159 116 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.256 116 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.256 116 G C 0.126 174.905 174.900 -0.202 0.000 0.977 116 G CA 0.574 45.598 45.100 -0.126 0.000 0.652 116 G HN 0.585 nan 8.290 nan 0.000 0.531 117 E N -1.300 118.775 120.200 -0.209 0.000 2.408 117 E HA 0.566 4.913 4.350 -0.004 0.000 0.275 117 E C -0.645 175.806 176.600 -0.247 0.000 0.935 117 E CA -1.134 55.108 56.400 -0.262 0.000 0.775 117 E CB 1.336 30.961 29.700 -0.125 0.000 1.277 117 E HN 0.091 nan 8.360 nan 0.000 0.455 118 F N 1.458 121.327 119.950 -0.135 0.000 2.471 118 F HA 0.182 4.706 4.527 -0.005 0.000 0.353 118 F C 0.494 176.147 175.800 -0.245 0.000 1.113 118 F CA -0.296 57.578 58.000 -0.211 0.000 1.262 118 F CB 0.509 39.315 39.000 -0.322 0.000 1.146 118 F HN 0.103 nan 8.300 nan 0.000 0.578 119 I N 3.810 124.403 120.570 0.038 0.000 2.436 119 I HA 0.254 4.422 4.170 -0.004 0.000 0.289 119 I C -0.923 175.274 176.117 0.132 0.000 1.010 119 I CA -1.087 60.229 61.300 0.026 0.000 1.098 119 I CB 1.216 39.263 38.000 0.080 0.000 1.266 119 I HN 0.379 nan 8.210 nan 0.000 0.434 120 Y N 4.968 125.342 120.300 0.123 0.000 2.364 120 Y HA 0.503 5.050 4.550 -0.005 0.000 0.340 120 Y C 0.305 176.224 175.900 0.032 0.000 0.975 120 Y CA -1.343 56.779 58.100 0.037 0.000 1.089 120 Y CB 1.702 40.186 38.460 0.040 0.000 1.192 120 Y HN 0.339 nan 8.280 nan 0.000 0.454 121 K N 3.684 124.147 120.400 0.105 0.000 2.463 121 K HA 0.702 5.019 4.320 -0.004 0.000 0.255 121 K C -1.872 174.666 176.600 -0.103 0.000 0.942 121 K CA -0.477 55.825 56.287 0.024 0.000 0.814 121 K CB 1.529 34.025 32.500 -0.006 0.000 1.122 121 K HN 0.527 nan 8.250 nan 0.000 0.425 122 V N 1.658 121.519 119.914 -0.088 0.000 2.769 122 V HA 0.742 4.860 4.120 -0.004 0.000 0.312 122 V C -0.184 175.812 176.094 -0.164 0.000 1.061 122 V CA -1.042 61.130 62.300 -0.212 0.000 0.931 122 V CB 1.438 33.128 31.823 -0.220 0.000 1.010 122 V HN 0.786 nan 8.190 nan 0.000 0.433 123 K N 2.944 123.218 120.400 -0.210 0.000 2.471 123 K HA 0.900 5.217 4.320 -0.004 0.000 0.252 123 K C -1.473 175.036 176.600 -0.153 0.000 0.938 123 K CA -0.494 55.696 56.287 -0.162 0.000 0.796 123 K CB 1.938 34.352 32.500 -0.145 0.000 1.161 123 K HN 0.883 nan 8.250 nan 0.000 0.425 124 L N 1.058 122.206 121.223 -0.124 0.000 2.401 124 L HA 0.800 5.138 4.340 -0.004 0.000 0.266 124 L C -0.593 176.249 176.870 -0.047 0.000 0.991 124 L CA -0.873 53.928 54.840 -0.065 0.000 0.818 124 L CB 2.245 44.295 42.059 -0.015 0.000 1.321 124 L HN 0.842 nan 8.230 nan 0.000 0.413 125 R N 3.049 123.546 120.500 -0.006 0.000 2.483 125 R HA 0.651 4.988 4.340 -0.004 0.000 0.303 125 R C -1.014 175.319 176.300 0.056 0.000 0.987 125 R CA -0.440 55.666 56.100 0.010 0.000 0.881 125 R CB 1.766 32.060 30.300 -0.010 0.000 1.177 125 R HN 0.834 nan 8.270 nan 0.000 0.451 126 G N 1.850 110.700 108.800 0.083 0.000 2.379 126 G HA2 0.548 4.506 3.960 -0.004 0.000 0.327 126 G HA3 0.548 4.506 3.960 -0.004 0.000 0.327 126 G C -0.684 174.283 174.900 0.113 0.000 1.145 126 G CA -0.358 44.841 45.100 0.166 0.000 0.905 126 G HN 0.598 nan 8.290 nan 0.000 0.466 127 T N -1.216 113.342 114.554 0.008 0.000 2.841 127 T HA 0.437 4.784 4.350 -0.004 0.000 0.296 127 T C 0.369 174.935 174.700 -0.224 0.000 1.166 127 T CA -0.799 61.276 62.100 -0.042 0.000 1.007 127 T CB 1.590 70.433 68.868 -0.042 0.000 1.253 127 T HN 0.607 nan 8.240 nan 0.000 0.511 128 N N -0.470 118.161 118.700 -0.115 0.000 2.714 128 N HA -0.151 4.586 4.740 -0.004 0.000 0.250 128 N C -0.977 174.406 175.510 -0.212 0.000 1.117 128 N CA 0.429 53.396 53.050 -0.139 0.000 0.719 128 N CB -1.230 37.164 38.487 -0.155 0.000 1.081 128 N HN 0.635 nan 8.380 nan 0.000 0.557 129 F N 1.409 121.343 119.950 -0.026 0.000 2.504 129 F HA 0.194 4.719 4.527 -0.004 0.000 0.369 129 F C -1.412 174.370 175.800 -0.030 0.000 1.082 129 F CA -1.422 56.551 58.000 -0.044 0.000 1.216 129 F CB 0.363 39.300 39.000 -0.106 0.000 1.108 129 F HN -0.118 nan 8.300 nan 0.000 0.554 130 P HA -0.018 nan 4.420 nan 0.000 0.265 130 P C 0.437 177.773 177.300 0.060 0.000 1.193 130 P CA 0.120 63.263 63.100 0.072 0.000 0.765 130 P CB 0.788 32.520 31.700 0.054 0.000 0.823 131 S N 1.214 116.938 115.700 0.040 0.000 2.419 131 S HA -0.174 4.293 4.470 -0.004 0.000 0.233 131 S C 1.086 175.686 174.600 -0.000 0.000 1.016 131 S CA 1.360 59.575 58.200 0.025 0.000 0.974 131 S CB -0.746 62.468 63.200 0.023 0.000 0.786 131 S HN 0.564 nan 8.310 nan 0.000 0.492 132 D N 1.248 121.645 120.400 -0.005 0.000 2.340 132 D HA 0.264 4.901 4.640 -0.004 0.000 0.217 132 D C 0.859 177.132 176.300 -0.045 0.000 1.081 132 D CA 0.017 54.003 54.000 -0.023 0.000 0.842 132 D CB -0.604 40.188 40.800 -0.015 0.000 0.934 132 D HN 0.422 nan 8.370 nan 0.000 0.511 133 G N 1.369 110.141 108.800 -0.048 0.000 2.580 133 G HA2 0.318 4.276 3.960 -0.004 0.000 0.278 133 G HA3 0.318 4.276 3.960 -0.004 0.000 0.278 133 G C -1.402 173.383 174.900 -0.192 0.000 1.212 133 G CA -1.113 43.926 45.100 -0.102 0.000 0.939 133 G HN -0.102 nan 8.290 nan 0.000 0.513 134 P HA -0.070 nan 4.420 nan 0.000 0.221 134 P C 1.873 178.950 177.300 -0.370 0.000 1.150 134 P CA 0.466 63.346 63.100 -0.367 0.000 0.800 134 P CB 0.177 31.566 31.700 -0.519 0.000 0.787 135 V N 0.090 119.748 119.914 -0.427 0.000 2.283 135 V HA -0.176 3.942 4.120 -0.004 0.000 0.243 135 V C 2.596 178.514 176.094 -0.294 0.000 1.039 135 V CA 1.713 63.748 62.300 -0.441 0.000 1.016 135 V CB -1.047 30.302 31.823 -0.790 0.000 0.650 135 V HN 0.022 nan 8.190 nan 0.000 0.449 136 M N -0.564 118.908 119.600 -0.213 0.000 2.394 136 M HA -0.006 4.471 4.480 -0.004 0.000 0.264 136 M C 1.781 178.018 176.300 -0.106 0.000 1.073 136 M CA 1.163 56.398 55.300 -0.108 0.000 1.111 136 M CB -0.835 31.740 32.600 -0.042 0.000 1.401 136 M HN 0.348 nan 8.290 nan 0.000 0.448 137 Q N 0.438 120.158 119.800 -0.133 0.000 2.319 137 Q HA 0.124 4.461 4.340 -0.004 0.000 0.202 137 Q C -0.094 175.818 176.000 -0.146 0.000 0.896 137 Q CA 0.014 55.745 55.803 -0.120 0.000 0.942 137 Q CB 0.310 28.985 28.738 -0.106 0.000 1.083 137 Q HN 0.437 nan 8.270 nan 0.000 0.510 138 K N 0.963 121.250 120.400 -0.187 0.000 3.244 138 K HA -0.142 4.175 4.320 -0.004 0.000 0.270 138 K C 0.008 176.491 176.600 -0.194 0.000 1.016 138 K CA 0.308 56.463 56.287 -0.220 0.000 0.754 138 K CB -0.534 31.827 32.500 -0.231 0.000 1.326 138 K HN 0.018 nan 8.250 nan 0.000 0.465 139 K N 0.377 120.658 120.400 -0.198 0.000 2.498 139 K HA 0.043 4.360 4.320 -0.004 0.000 0.207 139 K C 0.631 177.124 176.600 -0.178 0.000 1.033 139 K CA 0.337 56.523 56.287 -0.169 0.000 1.138 139 K CB 0.826 33.231 32.500 -0.158 0.000 0.860 139 K HN 0.521 nan 8.250 nan 0.000 0.490 140 T N -1.571 112.863 114.554 -0.200 0.000 2.950 140 T HA 0.645 4.992 4.350 -0.004 0.000 0.288 140 T C 0.496 175.100 174.700 -0.160 0.000 1.035 140 T CA -0.908 61.073 62.100 -0.199 0.000 1.028 140 T CB 1.346 70.066 68.868 -0.246 0.000 1.109 140 T HN 0.186 nan 8.240 nan 0.000 0.514 141 M N -0.357 119.155 119.600 -0.147 0.000 4.494 141 M HA 0.590 5.067 4.480 -0.004 0.000 0.546 141 M C 0.130 176.396 176.300 -0.058 0.000 2.065 141 M CA -0.496 54.758 55.300 -0.078 0.000 0.552 141 M CB 0.331 32.903 32.600 -0.048 0.000 1.463 141 M HN 1.399 nan 8.290 nan 0.000 0.596 142 G N 0.287 109.007 108.800 -0.133 0.000 2.629 142 G HA2 -0.103 3.854 3.960 -0.004 0.000 0.686 142 G HA3 -0.103 3.854 3.960 -0.004 0.000 0.686 142 G C -1.525 173.311 174.900 -0.106 0.000 1.232 142 G CA -1.078 43.976 45.100 -0.077 0.000 0.803 142 G HN 0.559 nan 8.290 nan 0.000 0.638 143 W N 1.351 122.745 121.300 0.158 0.000 2.272 143 W HA 0.544 5.202 4.660 -0.003 0.000 0.318 143 W C 1.002 177.602 176.519 0.135 0.000 1.255 143 W CA -0.575 56.860 57.345 0.149 0.000 1.200 143 W CB 0.771 30.308 29.460 0.129 0.000 1.170 143 W HN 0.505 nan 8.180 nan 0.000 0.549 144 E N 1.577 122.008 120.200 0.385 0.000 2.408 144 E HA 0.212 4.560 4.350 -0.004 0.000 0.259 144 E C 0.275 177.006 176.600 0.218 0.000 1.110 144 E CA -0.113 56.441 56.400 0.257 0.000 0.929 144 E CB 0.397 30.209 29.700 0.187 0.000 0.971 144 E HN 0.514 nan 8.360 nan 0.000 0.438 145 A N 1.847 124.754 122.820 0.145 0.000 2.561 145 A HA 0.120 4.438 4.320 -0.004 0.000 0.234 145 A C 0.064 177.685 177.584 0.061 0.000 1.055 145 A CA 0.282 52.375 52.037 0.095 0.000 0.756 145 A CB 0.149 19.192 19.000 0.072 0.000 0.986 145 A HN 0.414 nan 8.150 nan 0.000 0.505 146 S N 0.539 116.249 115.700 0.016 0.000 2.568 146 S HA 0.607 5.074 4.470 -0.004 0.000 0.302 146 S C -0.218 174.352 174.600 -0.050 0.000 1.082 146 S CA -0.549 57.632 58.200 -0.032 0.000 1.009 146 S CB 1.744 64.887 63.200 -0.096 0.000 1.069 146 S HN 0.666 nan 8.310 nan 0.000 0.500 147 S N 1.859 117.524 115.700 -0.058 0.000 2.594 147 S HA 0.256 4.724 4.470 -0.004 0.000 0.322 147 S C -0.502 174.041 174.600 -0.096 0.000 1.085 147 S CA -0.634 57.524 58.200 -0.070 0.000 1.116 147 S CB 0.751 63.924 63.200 -0.046 0.000 0.979 147 S HN 0.720 nan 8.310 nan 0.000 0.465 148 E N 3.477 123.597 120.200 -0.133 0.000 2.089 148 E HA 0.142 4.489 4.350 -0.004 0.000 0.284 148 E C -0.385 176.111 176.600 -0.173 0.000 1.023 148 E CA -0.546 55.761 56.400 -0.156 0.000 0.819 148 E CB 0.443 30.027 29.700 -0.193 0.000 1.076 148 E HN 0.442 nan 8.360 nan 0.000 0.396 149 R N 4.760 125.198 120.500 -0.103 0.000 2.248 149 R HA 0.220 4.557 4.340 -0.004 0.000 0.328 149 R C -0.121 176.127 176.300 -0.087 0.000 1.067 149 R CA -0.189 55.876 56.100 -0.059 0.000 0.924 149 R CB 0.588 30.916 30.300 0.047 0.000 1.013 149 R HN 0.426 nan 8.270 nan 0.000 0.454 150 M N 4.316 123.773 119.600 -0.237 0.000 2.300 150 M HA 0.347 4.824 4.480 -0.004 0.000 0.348 150 M C -0.702 175.541 176.300 -0.095 0.000 1.151 150 M CA -0.827 54.263 55.300 -0.350 0.000 1.046 150 M CB 1.206 33.416 32.600 -0.650 0.000 1.647 150 M HN 0.505 nan 8.290 nan 0.000 0.451 151 Y N 0.488 120.740 120.300 -0.079 0.000 2.519 151 Y HA 0.698 5.245 4.550 -0.005 0.000 0.336 151 Y C -3.007 172.859 175.900 -0.057 0.000 1.089 151 Y CA -2.643 55.434 58.100 -0.039 0.000 1.025 151 Y CB 0.614 39.053 38.460 -0.034 0.000 1.318 151 Y HN 0.437 nan 8.280 nan 0.000 0.452 152 P HA 0.170 nan 4.420 nan 0.000 0.276 152 P C -0.993 176.357 177.300 0.083 0.000 1.235 152 P CA 0.248 63.338 63.100 -0.017 0.000 0.772 152 P CB 1.745 33.432 31.700 -0.022 0.000 0.871 153 E N 2.650 122.864 120.200 0.024 0.000 2.347 153 E HA 0.201 4.549 4.350 -0.004 0.000 0.285 153 E C -1.072 175.542 176.600 0.023 0.000 0.925 153 E CA -0.465 55.979 56.400 0.073 0.000 0.779 153 E CB 0.880 30.696 29.700 0.194 0.000 1.233 153 E HN 0.279 nan 8.360 nan 0.000 0.414 154 D N 3.260 123.672 120.400 0.021 0.000 2.723 154 D HA -0.188 4.449 4.640 -0.004 0.000 0.236 154 D C 0.663 176.966 176.300 0.006 0.000 1.138 154 D CA 2.737 56.745 54.000 0.013 0.000 0.676 154 D CB -1.242 39.568 40.800 0.017 0.000 1.069 154 D HN 1.187 nan 8.370 nan 0.000 0.430 155 G N -2.298 106.501 108.800 -0.002 0.000 2.148 155 G HA2 0.092 4.049 3.960 -0.004 0.000 0.254 155 G HA3 0.092 4.049 3.960 -0.004 0.000 0.254 155 G C 0.471 175.368 174.900 -0.006 0.000 0.981 155 G CA 0.973 46.074 45.100 0.001 0.000 0.670 155 G HN 1.468 nan 8.290 nan 0.000 0.528 156 A N -1.449 121.341 122.820 -0.050 0.000 2.504 156 A HA 0.916 5.233 4.320 -0.004 0.000 0.285 156 A C -0.984 176.453 177.584 -0.245 0.000 1.261 156 A CA -0.545 51.441 52.037 -0.086 0.000 0.741 156 A CB 1.393 20.396 19.000 0.006 0.000 1.327 156 A HN 1.306 nan 8.150 nan 0.000 0.441 157 L N 0.867 121.896 121.223 -0.323 0.000 2.280 157 L HA 0.477 4.814 4.340 -0.004 0.000 0.287 157 L C -0.387 176.390 176.870 -0.154 0.000 1.023 157 L CA -0.080 54.558 54.840 -0.337 0.000 0.819 157 L CB 0.723 42.453 42.059 -0.547 0.000 1.212 157 L HN 0.612 nan 8.230 nan 0.000 0.420 158 K N 3.740 123.913 120.400 -0.378 0.000 2.156 158 K HA 0.740 5.057 4.320 -0.004 0.000 0.271 158 K C -0.086 176.141 176.600 -0.622 0.000 0.995 158 K CA -0.647 55.335 56.287 -0.509 0.000 0.890 158 K CB 1.549 33.646 32.500 -0.672 0.000 1.073 158 K HN 0.782 nan 8.250 nan 0.000 0.454 159 G N 2.044 110.673 108.800 -0.284 0.000 2.513 159 G HA2 0.386 4.343 3.960 -0.004 0.000 0.317 159 G HA3 0.386 4.343 3.960 -0.004 0.000 0.317 159 G C -1.102 173.715 174.900 -0.138 0.000 1.277 159 G CA -0.505 44.484 45.100 -0.186 0.000 0.955 159 G HN 0.553 nan 8.290 nan 0.000 0.484 160 E N 0.844 121.009 120.200 -0.060 0.000 2.222 160 E HA 0.570 4.917 4.350 -0.004 0.000 0.267 160 E C -0.841 175.724 176.600 -0.057 0.000 0.884 160 E CA -0.573 55.816 56.400 -0.018 0.000 0.764 160 E CB 2.756 32.508 29.700 0.086 0.000 1.169 160 E HN 0.428 nan 8.360 nan 0.000 0.413 161 I N 1.261 121.776 120.570 -0.093 0.000 2.686 161 I HA 0.346 4.513 4.170 -0.004 0.000 0.295 161 I C -0.635 175.418 176.117 -0.106 0.000 1.114 161 I CA -0.989 60.246 61.300 -0.109 0.000 1.038 161 I CB 2.221 40.124 38.000 -0.161 0.000 1.238 161 I HN 0.262 nan 8.210 nan 0.000 0.420 162 K N 6.566 126.918 120.400 -0.080 0.000 2.299 162 K HA 0.558 4.876 4.320 -0.004 0.000 0.268 162 K C -0.860 175.711 176.600 -0.048 0.000 1.075 162 K CA -0.358 55.887 56.287 -0.070 0.000 0.936 162 K CB 0.665 33.136 32.500 -0.047 0.000 1.228 162 K HN 0.591 nan 8.250 nan 0.000 0.454 163 M N 3.165 122.732 119.600 -0.054 0.000 2.274 163 M HA 0.344 4.822 4.480 -0.004 0.000 0.344 163 M C -0.191 176.250 176.300 0.234 0.000 1.161 163 M CA -0.209 55.116 55.300 0.042 0.000 1.126 163 M CB 1.409 33.919 32.600 -0.149 0.000 1.522 163 M HN 0.318 nan 8.290 nan 0.000 0.461 164 R N 2.011 122.735 120.500 0.374 0.000 2.435 164 R HA 0.501 4.838 4.340 -0.004 0.000 0.308 164 R C -1.599 174.959 176.300 0.430 0.000 0.975 164 R CA -0.753 55.542 56.100 0.326 0.000 0.867 164 R CB 1.416 31.789 30.300 0.122 0.000 1.171 164 R HN 0.423 nan 8.270 nan 0.000 0.470 165 L N 3.204 124.574 121.223 0.244 0.000 2.264 165 L HA 0.337 4.674 4.340 -0.004 0.000 0.289 165 L C -0.338 176.561 176.870 0.047 0.000 1.044 165 L CA -0.270 54.475 54.840 -0.158 0.000 0.807 165 L CB 0.808 42.566 42.059 -0.502 0.000 1.192 165 L HN 0.419 nan 8.230 nan 0.000 0.425 166 K N 4.427 124.816 120.400 -0.019 0.000 2.326 166 K HA 0.337 4.654 4.320 -0.004 0.000 0.275 166 K C -0.936 175.556 176.600 -0.181 0.000 1.018 166 K CA -0.560 55.634 56.287 -0.156 0.000 0.962 166 K CB 0.628 33.062 32.500 -0.111 0.000 0.953 166 K HN 0.332 nan 8.250 nan 0.000 0.475 167 L N 3.100 124.191 121.223 -0.220 0.000 2.322 167 L HA 0.195 4.532 4.340 -0.004 0.000 0.279 167 L C 1.367 178.153 176.870 -0.140 0.000 1.036 167 L CA 0.061 54.805 54.840 -0.160 0.000 0.807 167 L CB 1.216 43.195 42.059 -0.133 0.000 1.226 167 L HN 0.537 nan 8.230 nan 0.000 0.433 168 K N 0.694 121.027 120.400 -0.112 0.000 2.152 168 K HA -0.155 4.162 4.320 -0.004 0.000 0.206 168 K C 0.286 176.845 176.600 -0.068 0.000 1.048 168 K CA 1.400 57.639 56.287 -0.081 0.000 0.933 168 K CB 0.179 32.636 32.500 -0.071 0.000 0.721 168 K HN 0.591 nan 8.250 nan 0.000 0.447 169 D N -0.563 119.794 120.400 -0.072 0.000 2.349 169 D HA 0.088 4.726 4.640 -0.004 0.000 0.215 169 D C 0.529 176.798 176.300 -0.052 0.000 1.016 169 D CA 0.576 54.544 54.000 -0.053 0.000 0.870 169 D CB 0.687 41.459 40.800 -0.046 0.000 0.917 169 D HN 0.330 nan 8.370 nan 0.000 0.524 170 G N -1.193 107.559 108.800 -0.079 0.000 2.539 170 G HA2 0.459 4.416 3.960 -0.004 0.000 0.686 170 G HA3 0.459 4.416 3.960 -0.004 0.000 0.686 170 G C 0.133 174.964 174.900 -0.115 0.000 1.258 170 G CA -0.457 44.591 45.100 -0.087 0.000 0.846 170 G HN 0.710 nan 8.290 nan 0.000 0.647 171 G N -0.310 108.402 108.800 -0.148 0.000 2.712 171 G HA2 0.481 4.438 3.960 -0.004 0.000 0.683 171 G HA3 0.481 4.438 3.960 -0.004 0.000 0.683 171 G C -0.631 173.997 174.900 -0.454 0.000 1.320 171 G CA 0.579 45.613 45.100 -0.110 0.000 0.847 171 G HN 2.146 nan 8.290 nan 0.000 0.553 172 H N -1.622 117.484 119.070 0.061 0.000 2.907 172 H HA 0.729 5.283 4.556 -0.004 0.000 0.361 172 H C -1.111 174.317 175.328 0.166 0.000 1.194 172 H CA -0.553 55.549 56.048 0.091 0.000 1.152 172 H CB 1.886 31.702 29.762 0.090 0.000 1.867 172 H HN 0.810 nan 8.280 nan 0.000 0.561 173 Y N 0.424 120.826 120.300 0.170 0.000 2.346 173 Y HA 0.424 4.972 4.550 -0.003 0.000 0.332 173 Y C -0.813 175.222 175.900 0.224 0.000 0.985 173 Y CA -0.595 57.598 58.100 0.155 0.000 1.112 173 Y CB 1.772 40.296 38.460 0.107 0.000 1.170 173 Y HN 0.660 nan 8.280 nan 0.000 0.447 174 T N 4.199 118.732 114.554 -0.035 0.000 2.907 174 T HA 0.547 4.894 4.350 -0.004 0.000 0.284 174 T C -1.039 173.552 174.700 -0.180 0.000 1.004 174 T CA -0.291 61.784 62.100 -0.042 0.000 1.063 174 T CB 0.885 69.748 68.868 -0.009 0.000 0.992 174 T HN 0.578 nan 8.240 nan 0.000 0.483 175 S N 1.666 117.270 115.700 -0.159 0.000 2.547 175 S HA 0.414 4.881 4.470 -0.004 0.000 0.281 175 S C -1.068 173.366 174.600 -0.277 0.000 1.118 175 S CA -0.657 57.303 58.200 -0.400 0.000 0.947 175 S CB 1.319 64.097 63.200 -0.705 0.000 1.053 175 S HN 0.521 nan 8.310 nan 0.000 0.482 176 E N 2.038 122.075 120.200 -0.271 0.000 2.130 176 E HA 0.483 4.830 4.350 -0.004 0.000 0.284 176 E C -0.692 175.782 176.600 -0.210 0.000 1.018 176 E CA -0.546 55.741 56.400 -0.188 0.000 0.817 176 E CB 1.459 31.081 29.700 -0.131 0.000 1.078 176 E HN 0.503 nan 8.360 nan 0.000 0.396 177 V N 3.834 123.635 119.914 -0.188 0.000 2.495 177 V HA 0.510 4.627 4.120 -0.004 0.000 0.298 177 V C -0.057 175.952 176.094 -0.142 0.000 1.031 177 V CA -0.892 61.292 62.300 -0.193 0.000 0.871 177 V CB 1.835 33.513 31.823 -0.242 0.000 0.988 177 V HN 0.580 nan 8.190 nan 0.000 0.432 178 K N 2.474 122.796 120.400 -0.129 0.000 2.471 178 K HA 0.728 5.045 4.320 -0.004 0.000 0.252 178 K C -1.023 175.488 176.600 -0.148 0.000 0.938 178 K CA -0.560 55.660 56.287 -0.111 0.000 0.796 178 K CB 2.396 34.857 32.500 -0.066 0.000 1.161 178 K HN 0.723 nan 8.250 nan 0.000 0.425 179 T N 1.148 115.575 114.554 -0.212 0.000 2.876 179 T HA 0.365 4.712 4.350 -0.004 0.000 0.289 179 T C -0.627 173.842 174.700 -0.385 0.000 1.014 179 T CA -0.642 61.246 62.100 -0.353 0.000 0.986 179 T CB 1.756 70.241 68.868 -0.640 0.000 1.021 179 T HN 0.349 nan 8.240 nan 0.000 0.458 180 T N 3.091 117.444 114.554 -0.334 0.000 2.791 180 T HA 0.474 4.821 4.350 -0.004 0.000 0.288 180 T C -1.081 173.502 174.700 -0.195 0.000 0.999 180 T CA -0.497 61.471 62.100 -0.220 0.000 0.952 180 T CB 0.140 68.958 68.868 -0.083 0.000 0.938 180 T HN 0.416 nan 8.240 nan 0.000 0.444 181 Y N 2.210 122.588 120.300 0.130 0.000 2.328 181 Y HA 0.588 5.136 4.550 -0.005 0.000 0.337 181 Y C 0.498 176.565 175.900 0.280 0.000 1.008 181 Y CA -0.914 57.366 58.100 0.299 0.000 1.129 181 Y CB 1.255 39.925 38.460 0.350 0.000 1.185 181 Y HN 0.413 nan 8.280 nan 0.000 0.476 182 K N 2.309 122.996 120.400 0.479 0.000 2.578 182 K HA 0.759 5.077 4.320 -0.004 0.000 0.250 182 K C -0.937 175.844 176.600 0.303 0.000 0.955 182 K CA -0.593 55.915 56.287 0.368 0.000 0.825 182 K CB 1.099 33.721 32.500 0.203 0.000 1.151 182 K HN 0.801 nan 8.250 nan 0.000 0.432 183 A N 3.368 126.292 122.820 0.173 0.000 2.483 183 A HA 0.121 4.439 4.320 -0.004 0.000 0.238 183 A C 0.338 177.921 177.584 -0.001 0.000 1.070 183 A CA 0.111 52.102 52.037 -0.077 0.000 0.770 183 A CB 0.320 19.051 19.000 -0.449 0.000 1.008 183 A HN 0.944 nan 8.150 nan 0.000 0.497 184 K N 0.327 120.710 120.400 -0.028 0.000 2.432 184 K HA -0.025 4.293 4.320 -0.004 0.000 0.196 184 K C 0.444 177.029 176.600 -0.025 0.000 1.038 184 K CA 1.143 57.420 56.287 -0.017 0.000 0.986 184 K CB -0.051 32.433 32.500 -0.026 0.000 0.782 184 K HN 0.770 nan 8.250 nan 0.000 0.485 185 K N 0.619 120.991 120.400 -0.048 0.000 2.443 185 K HA 0.387 4.704 4.320 -0.004 0.000 0.251 185 K C -3.072 173.500 176.600 -0.046 0.000 0.972 185 K CA -2.287 53.977 56.287 -0.039 0.000 0.833 185 K CB 1.533 34.007 32.500 -0.044 0.000 1.317 185 K HN -0.332 nan 8.250 nan 0.000 0.441 186 P HA -0.001 nan 4.420 nan 0.000 0.267 186 P C -0.588 176.693 177.300 -0.032 0.000 1.205 186 P CA -0.384 62.712 63.100 -0.007 0.000 0.765 186 P CB 1.015 32.718 31.700 0.004 0.000 0.828 187 V N 2.512 122.412 119.914 -0.024 0.000 3.007 187 V HA 0.373 4.490 4.120 -0.004 0.000 0.311 187 V C -0.388 175.741 176.094 0.059 0.000 1.120 187 V CA -1.211 61.060 62.300 -0.049 0.000 0.980 187 V CB 1.988 33.684 31.823 -0.212 0.000 1.033 187 V HN 0.643 nan 8.190 nan 0.000 0.429 188 Q N 3.841 123.655 119.800 0.024 0.000 2.339 188 Q HA 0.183 4.520 4.340 -0.004 0.000 0.308 188 Q C -1.181 174.867 176.000 0.080 0.000 1.097 188 Q CA 0.378 56.200 55.803 0.031 0.000 1.007 188 Q CB 0.150 28.885 28.738 -0.005 0.000 1.051 188 Q HN 0.743 nan 8.270 nan 0.000 0.381 189 L N 6.226 127.470 121.223 0.035 0.000 2.350 189 L HA 0.477 4.814 4.340 -0.004 0.000 0.275 189 L C -1.709 175.113 176.870 -0.081 0.000 1.099 189 L CA -2.198 52.602 54.840 -0.066 0.000 0.808 189 L CB 0.943 42.919 42.059 -0.137 0.000 1.149 189 L HN 0.741 nan 8.230 nan 0.000 0.442 190 P HA 0.176 nan 4.420 nan 0.000 0.279 190 P C -0.246 177.039 177.300 -0.025 0.000 1.282 190 P CA -0.410 62.631 63.100 -0.099 0.000 0.788 190 P CB 0.581 32.171 31.700 -0.183 0.000 1.139 191 G N -0.975 107.836 108.800 0.019 0.000 2.588 191 G HA2 0.457 4.414 3.960 -0.004 0.000 0.281 191 G HA3 0.457 4.414 3.960 -0.004 0.000 0.281 191 G C -0.322 174.688 174.900 0.183 0.000 1.236 191 G CA -0.330 44.819 45.100 0.081 0.000 0.969 191 G HN 0.651 nan 8.290 nan 0.000 0.504 192 A N -0.707 122.227 122.820 0.190 0.000 2.520 192 A HA 0.559 4.877 4.320 -0.004 0.000 0.235 192 A C -0.276 177.509 177.584 0.334 0.000 1.065 192 A CA 0.737 52.919 52.037 0.243 0.000 0.764 192 A CB -0.441 18.667 19.000 0.180 0.000 1.002 192 A HN 1.642 nan 8.150 nan 0.000 0.502 193 Y N -0.901 119.428 120.300 0.048 0.000 2.895 193 Y HA 0.722 5.269 4.550 -0.004 0.000 0.339 193 Y C -1.420 174.478 175.900 -0.004 0.000 1.363 193 Y CA -1.696 56.411 58.100 0.011 0.000 1.085 193 Y CB 0.859 39.279 38.460 -0.068 0.000 1.500 193 Y HN 0.421 nan 8.280 nan 0.000 0.442 194 I N 2.382 122.889 120.570 -0.104 0.000 2.545 194 I HA 0.466 4.633 4.170 -0.004 0.000 0.292 194 I C -0.892 175.099 176.117 -0.211 0.000 1.040 194 I CA -1.390 59.790 61.300 -0.199 0.000 1.068 194 I CB 1.649 39.612 38.000 -0.061 0.000 1.251 194 I HN 0.560 nan 8.210 nan 0.000 0.424 195 V N 4.707 124.450 119.914 -0.285 0.000 2.350 195 V HA 0.620 4.738 4.120 -0.004 0.000 0.276 195 V C 0.726 176.736 176.094 -0.140 0.000 1.028 195 V CA -0.602 61.574 62.300 -0.206 0.000 0.860 195 V CB 1.338 33.009 31.823 -0.253 0.000 0.990 195 V HN 0.917 nan 8.190 nan 0.000 0.453 196 G N 5.456 114.202 108.800 -0.090 0.000 2.353 196 G HA2 0.682 4.639 3.960 -0.004 0.000 0.284 196 G HA3 0.682 4.639 3.960 -0.004 0.000 0.284 196 G C -0.764 174.102 174.900 -0.056 0.000 1.172 196 G CA -0.287 44.778 45.100 -0.058 0.000 0.854 196 G HN 0.616 nan 8.290 nan 0.000 0.485 197 I N 1.188 121.727 120.570 -0.052 0.000 2.582 197 I HA 0.458 4.626 4.170 -0.004 0.000 0.292 197 I C -0.484 175.633 176.117 -0.000 0.000 1.066 197 I CA -1.037 60.232 61.300 -0.051 0.000 1.053 197 I CB 2.792 40.728 38.000 -0.106 0.000 1.241 197 I HN 0.323 nan 8.210 nan 0.000 0.421 198 K N 6.282 126.702 120.400 0.033 0.000 2.507 198 K HA 0.653 4.971 4.320 -0.004 0.000 0.251 198 K C -2.067 174.605 176.600 0.119 0.000 0.943 198 K CA -0.376 55.967 56.287 0.092 0.000 0.794 198 K CB 1.830 34.404 32.500 0.122 0.000 1.188 198 K HN 0.608 nan 8.250 nan 0.000 0.428 199 L N 3.282 124.604 121.223 0.165 0.000 2.341 199 L HA 0.660 4.997 4.340 -0.004 0.000 0.278 199 L C -1.450 175.597 176.870 0.296 0.000 1.005 199 L CA -0.243 54.725 54.840 0.214 0.000 0.818 199 L CB 1.475 43.649 42.059 0.192 0.000 1.259 199 L HN 0.706 nan 8.230 nan 0.000 0.418 200 D N 5.561 126.147 120.400 0.309 0.000 2.879 200 D HA 0.369 5.006 4.640 -0.004 0.000 0.236 200 D C -0.544 175.927 176.300 0.286 0.000 1.171 200 D CA -0.321 53.852 54.000 0.289 0.000 0.868 200 D CB 2.823 43.766 40.800 0.239 0.000 1.598 200 D HN 0.425 nan 8.370 nan 0.000 0.497 201 I N 1.741 122.473 120.570 0.271 0.000 2.517 201 I HA -0.045 4.122 4.170 -0.004 0.000 0.285 201 I C 1.895 178.108 176.117 0.160 0.000 1.106 201 I CA 0.379 61.813 61.300 0.225 0.000 1.402 201 I CB 0.741 38.884 38.000 0.238 0.000 1.399 201 I HN 0.453 nan 8.210 nan 0.000 0.535 202 T N 0.410 115.034 114.554 0.117 0.000 3.037 202 T HA 0.094 4.441 4.350 -0.004 0.000 0.252 202 T C 0.633 175.328 174.700 -0.010 0.000 1.073 202 T CA -0.150 61.982 62.100 0.053 0.000 1.091 202 T CB 0.385 69.280 68.868 0.045 0.000 0.935 202 T HN 0.485 nan 8.240 nan 0.000 0.488 203 S N 0.810 116.489 115.700 -0.034 0.000 2.537 203 S HA 0.602 5.069 4.470 -0.004 0.000 0.270 203 S C -1.849 172.651 174.600 -0.168 0.000 1.142 203 S CA -0.852 57.262 58.200 -0.143 0.000 0.870 203 S CB 1.281 64.403 63.200 -0.129 0.000 1.112 203 S HN 0.847 nan 8.310 nan 0.000 0.466 204 H N 0.630 119.513 119.070 -0.312 0.000 3.064 204 H HA 0.646 5.199 4.556 -0.006 0.000 0.352 204 H C -0.521 174.552 175.328 -0.426 0.000 1.260 204 H CA -1.052 54.707 56.048 -0.481 0.000 1.160 204 H CB 0.326 29.561 29.762 -0.879 0.000 1.879 204 H HN 0.558 nan 8.280 nan 0.000 0.544 205 N N 0.453 118.992 118.700 -0.267 0.000 2.366 205 N HA 0.019 4.757 4.740 -0.004 0.000 0.277 205 N C 0.862 176.293 175.510 -0.131 0.000 1.275 205 N CA -0.258 52.669 53.050 -0.205 0.000 0.964 205 N CB 0.517 38.919 38.487 -0.140 0.000 1.167 205 N HN 0.950 nan 8.380 nan 0.000 0.568 206 E N -1.263 118.884 120.200 -0.087 0.000 2.153 206 E HA -0.202 4.146 4.350 -0.004 0.000 0.194 206 E C -0.209 176.408 176.600 0.029 0.000 0.988 206 E CA 1.430 57.814 56.400 -0.027 0.000 0.811 206 E CB -0.058 29.627 29.700 -0.026 0.000 0.746 206 E HN 0.747 nan 8.360 nan 0.000 0.466 207 D N -1.822 118.590 120.400 0.020 0.000 2.402 207 D HA -0.072 4.565 4.640 -0.004 0.000 0.216 207 D C -0.467 175.917 176.300 0.141 0.000 1.128 207 D CA -0.528 53.519 54.000 0.079 0.000 0.833 207 D CB -0.531 40.284 40.800 0.025 0.000 0.971 207 D HN 0.187 nan 8.370 nan 0.000 0.503 208 Y N 0.252 120.490 120.300 -0.103 0.000 3.825 208 Y HA -0.292 4.254 4.550 -0.006 0.000 0.221 208 Y C 1.579 177.357 175.900 -0.203 0.000 1.195 208 Y CA 0.951 58.922 58.100 -0.215 0.000 1.699 208 Y CB -2.679 35.625 38.460 -0.259 0.000 1.531 208 Y HN 0.319 nan 8.280 nan 0.000 0.640 209 T N -3.213 111.321 114.554 -0.034 0.000 3.100 209 T HA 0.348 4.695 4.350 -0.004 0.000 0.253 209 T C 0.476 175.130 174.700 -0.077 0.000 1.118 209 T CA 0.460 62.548 62.100 -0.019 0.000 1.058 209 T CB 0.481 69.357 68.868 0.012 0.000 0.953 209 T HN 0.324 nan 8.240 nan 0.000 0.515 210 I N 1.554 122.030 120.570 -0.156 0.000 2.478 210 I HA 0.539 4.707 4.170 -0.004 0.000 0.287 210 I C -1.299 174.638 176.117 -0.299 0.000 1.042 210 I CA -1.236 59.954 61.300 -0.184 0.000 1.067 210 I CB 2.534 40.458 38.000 -0.126 0.000 1.233 210 I HN -0.121 nan 8.210 nan 0.000 0.431 211 V N 5.536 125.217 119.914 -0.387 0.000 2.686 211 V HA 0.409 4.527 4.120 -0.004 0.000 0.306 211 V C -0.507 175.442 176.094 -0.243 0.000 1.065 211 V CA -0.678 61.336 62.300 -0.477 0.000 0.894 211 V CB 2.344 33.475 31.823 -1.153 0.000 1.004 211 V HN 0.666 nan 8.190 nan 0.000 0.424 212 E N 3.799 123.920 120.200 -0.131 0.000 2.183 212 E HA 0.651 4.998 4.350 -0.004 0.000 0.271 212 E C -1.059 175.583 176.600 0.070 0.000 0.919 212 E CA -0.700 55.689 56.400 -0.019 0.000 0.781 212 E CB 2.300 31.991 29.700 -0.015 0.000 1.140 212 E HN 0.788 nan 8.360 nan 0.000 0.402 213 Q N 1.955 121.850 119.800 0.157 0.000 2.389 213 Q HA 0.482 4.819 4.340 -0.004 0.000 0.277 213 Q C -1.580 174.592 176.000 0.287 0.000 1.082 213 Q CA -1.068 54.883 55.803 0.247 0.000 0.810 213 Q CB 2.038 30.976 28.738 0.332 0.000 1.374 213 Q HN 0.604 nan 8.270 nan 0.000 0.422 214 Y N 0.472 120.869 120.300 0.162 0.000 2.409 214 Y HA 0.496 5.043 4.550 -0.005 0.000 0.343 214 Y C -1.163 174.834 175.900 0.161 0.000 0.973 214 Y CA -0.591 57.601 58.100 0.153 0.000 1.064 214 Y CB 2.075 40.606 38.460 0.119 0.000 1.207 214 Y HN 0.845 nan 8.280 nan 0.000 0.452 215 E N 6.086 126.064 120.200 -0.371 0.000 2.293 215 E HA 0.412 4.759 4.350 -0.004 0.000 0.270 215 E C -1.709 174.634 176.600 -0.427 0.000 0.879 215 E CA -1.095 55.157 56.400 -0.246 0.000 0.756 215 E CB 2.017 31.665 29.700 -0.088 0.000 1.208 215 E HN 0.841 nan 8.360 nan 0.000 0.428 216 R N 1.979 122.377 120.500 -0.170 0.000 2.561 216 R HA 0.743 5.080 4.340 -0.004 0.000 0.297 216 R C -1.848 174.446 176.300 -0.010 0.000 0.969 216 R CA -0.406 55.670 56.100 -0.039 0.000 0.879 216 R CB 1.820 32.171 30.300 0.084 0.000 1.178 216 R HN 0.447 nan 8.270 nan 0.000 0.445 217 A N 3.418 126.238 122.820 0.000 0.000 2.459 217 A HA 0.457 4.774 4.320 -0.004 0.000 0.296 217 A C -1.536 176.027 177.584 -0.035 0.000 1.039 217 A CA -0.629 51.383 52.037 -0.042 0.000 0.698 217 A CB 1.805 20.749 19.000 -0.094 0.000 1.261 217 A HN 0.797 nan 8.150 nan 0.000 0.405 218 E N 1.840 122.005 120.200 -0.058 0.000 2.290 218 E HA 0.546 4.893 4.350 -0.004 0.000 0.274 218 E C 0.014 176.550 176.600 -0.107 0.000 0.889 218 E CA -0.587 55.771 56.400 -0.069 0.000 0.760 218 E CB 1.791 31.489 29.700 -0.003 0.000 1.206 218 E HN 0.995 nan 8.360 nan 0.000 0.419 219 G N 3.123 111.809 108.800 -0.190 0.000 2.467 219 G HA2 0.505 4.462 3.960 -0.004 0.000 0.257 219 G HA3 0.505 4.462 3.960 -0.004 0.000 0.257 219 G C -0.537 174.342 174.900 -0.034 0.000 1.227 219 G CA -0.338 44.703 45.100 -0.097 0.000 0.835 219 G HN 0.632 nan 8.290 nan 0.000 0.556 220 R N 0.185 120.704 120.500 0.031 0.000 2.734 220 R HA 0.369 4.706 4.340 -0.004 0.000 0.271 220 R C -0.993 175.307 176.300 0.000 0.000 1.021 220 R CA -1.002 55.093 56.100 -0.009 0.000 0.893 220 R CB 0.898 31.214 30.300 0.027 0.000 1.244 220 R HN 0.511 nan 8.270 nan 0.000 0.464 221 H N 0.000 119.127 119.070 0.094 0.000 2.539 221 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 221 H CA 0.000 56.106 56.048 0.097 0.000 1.023 221 H CB 0.000 29.797 29.762 0.058 0.000 1.292 221 H HN 0.000 nan 8.280 nan 0.000 0.496