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 3ft4_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 3.895 3.960 -0.109 0.000 0.244 1 G C 0.000 174.719 174.900 -0.302 0.000 0.946 1 G CA 0.000 44.993 45.100 -0.179 0.000 0.502 2 S N 0.376 115.891 115.700 -0.308 0.000 2.632 2 S HA 0.777 5.181 4.470 -0.109 0.000 0.267 2 S C -0.285 173.998 174.600 -0.528 0.000 1.276 2 S CA -0.581 57.433 58.200 -0.311 0.000 0.998 2 S CB 1.296 64.391 63.200 -0.176 0.000 0.953 2 S HN 0.702 nan 8.310 nan 0.000 0.547 3 H N -0.110 118.857 119.070 -0.172 0.000 2.865 3 H HA 0.656 5.146 4.556 -0.110 0.000 0.372 3 H C -0.561 174.713 175.328 -0.091 0.000 1.173 3 H CA -0.579 55.381 56.048 -0.146 0.000 1.147 3 H CB 2.090 31.712 29.762 -0.233 0.000 1.805 3 H HN 0.888 nan 8.280 nan 0.000 0.553 4 S N 1.203 116.962 115.700 0.098 0.000 2.599 4 S HA 0.652 5.057 4.470 -0.109 0.000 0.294 4 S C -0.448 174.225 174.600 0.121 0.000 1.094 4 S CA -0.971 57.278 58.200 0.082 0.000 0.931 4 S CB 2.689 65.909 63.200 0.033 0.000 1.093 4 S HN 0.607 nan 8.310 nan 0.000 0.488 5 M N 2.291 121.980 119.600 0.148 0.000 2.263 5 M HA 0.572 4.987 4.480 -0.109 0.000 0.295 5 M C -1.605 174.778 176.300 0.139 0.000 1.028 5 M CA -0.382 55.028 55.300 0.183 0.000 0.921 5 M CB 1.444 34.205 32.600 0.268 0.000 1.601 5 M HN 0.767 nan 8.290 nan 0.000 0.440 6 R N 3.886 124.413 120.500 0.045 0.000 2.621 6 R HA 0.452 4.726 4.340 -0.109 0.000 0.284 6 R C -2.072 174.023 176.300 -0.341 0.000 0.998 6 R CA -0.599 55.416 56.100 -0.141 0.000 0.895 6 R CB 2.028 32.175 30.300 -0.255 0.000 1.195 6 R HN 0.716 nan 8.270 nan 0.000 0.450 7 Y N 1.386 121.464 120.300 -0.370 0.000 2.377 7 Y HA 0.481 4.966 4.550 -0.109 0.000 0.339 7 Y C -0.271 175.040 175.900 -0.982 0.000 1.011 7 Y CA -0.588 57.159 58.100 -0.589 0.000 1.093 7 Y CB 1.577 39.628 38.460 -0.682 0.000 1.201 7 Y HN 0.371 nan 8.280 nan 0.000 0.455 8 F N 3.424 123.025 119.950 -0.582 0.000 2.493 8 F HA 0.574 5.043 4.527 -0.098 0.000 0.329 8 F C -1.119 174.260 175.800 -0.701 0.000 1.126 8 F CA -1.096 56.634 58.000 -0.451 0.000 0.937 8 F CB 1.054 39.940 39.000 -0.190 0.000 1.146 8 F HN 0.219 nan 8.300 nan 0.000 0.442 9 F N 0.685 120.670 119.950 0.057 0.000 2.529 9 F HA 0.653 5.123 4.527 -0.094 0.000 0.320 9 F C -0.167 175.531 175.800 -0.170 0.000 1.118 9 F CA -0.863 57.043 58.000 -0.156 0.000 0.915 9 F CB 2.405 41.344 39.000 -0.102 0.000 1.161 9 F HN 0.208 nan 8.300 nan 0.000 0.445 10 T N 1.523 115.997 114.554 -0.134 0.000 2.879 10 T HA 0.524 4.809 4.350 -0.109 0.000 0.290 10 T C -0.821 173.858 174.700 -0.035 0.000 0.993 10 T CA -0.822 61.245 62.100 -0.056 0.000 0.975 10 T CB 1.545 70.380 68.868 -0.054 0.000 0.981 10 T HN 0.464 nan 8.240 nan 0.000 0.439 11 S N 2.082 117.849 115.700 0.111 0.000 2.519 11 S HA 0.664 5.069 4.470 -0.109 0.000 0.309 11 S C -0.575 174.127 174.600 0.169 0.000 1.100 11 S CA -0.682 57.662 58.200 0.240 0.000 1.059 11 S CB 1.396 64.821 63.200 0.375 0.000 1.008 11 S HN 0.519 nan 8.310 nan 0.000 0.478 12 V N 3.514 123.514 119.914 0.144 0.000 2.443 12 V HA 0.429 4.484 4.120 -0.109 0.000 0.293 12 V C 0.258 176.417 176.094 0.107 0.000 1.021 12 V CA -0.889 61.471 62.300 0.100 0.000 0.848 12 V CB 1.635 33.489 31.823 0.051 0.000 0.998 12 V HN 0.982 nan 8.190 nan 0.000 0.424 13 S N 5.046 120.819 115.700 0.120 0.000 2.572 13 S HA 0.498 4.903 4.470 -0.109 0.000 0.279 13 S C 0.034 174.680 174.600 0.076 0.000 1.341 13 S CA -0.535 57.733 58.200 0.114 0.000 1.043 13 S CB 0.670 63.960 63.200 0.150 0.000 0.887 13 S HN 0.704 nan 8.310 nan 0.000 0.516 14 R N 1.999 122.538 120.500 0.066 0.000 2.651 14 R HA 0.296 4.571 4.340 -0.109 0.000 0.282 14 R C -1.929 174.397 176.300 0.044 0.000 1.565 14 R CA -1.713 54.414 56.100 0.044 0.000 1.661 14 R CB 0.963 31.286 30.300 0.039 0.000 1.189 14 R HN 0.565 nan 8.270 nan 0.000 0.621 15 P HA -0.214 nan 4.420 nan 0.000 0.216 15 P C 1.424 178.745 177.300 0.035 0.000 1.153 15 P CA 1.590 64.719 63.100 0.049 0.000 0.858 15 P CB 0.283 32.017 31.700 0.058 0.000 0.789 16 G N 0.217 109.033 108.800 0.027 0.000 2.556 16 G HA2 -0.259 3.636 3.960 -0.109 0.000 0.220 16 G HA3 -0.259 3.636 3.960 -0.109 0.000 0.220 16 G C 0.980 175.892 174.900 0.020 0.000 1.156 16 G CA 0.737 45.849 45.100 0.020 0.000 0.766 16 G HN 0.446 nan 8.290 nan 0.000 0.583 17 R N -2.017 118.496 120.500 0.022 0.000 2.633 17 R HA 0.484 4.759 4.340 -0.109 0.000 0.256 17 R C -0.093 176.222 176.300 0.025 0.000 1.131 17 R CA 0.240 56.352 56.100 0.021 0.000 0.994 17 R CB 0.371 30.681 30.300 0.016 0.000 1.261 17 R HN 1.246 nan 8.270 nan 0.000 0.446 18 G N 2.460 111.276 108.800 0.026 0.000 2.728 18 G HA2 -0.222 3.673 3.960 -0.109 0.000 0.294 18 G HA3 -0.222 3.673 3.960 -0.109 0.000 0.294 18 G C -0.906 174.017 174.900 0.039 0.000 1.342 18 G CA -0.209 44.910 45.100 0.030 0.000 0.866 18 G HN 0.718 nan 8.290 nan 0.000 0.534 19 E N 0.611 120.838 120.200 0.045 0.000 2.371 19 E HA 0.480 4.764 4.350 -0.109 0.000 0.257 19 E C -2.326 174.318 176.600 0.074 0.000 1.134 19 E CA -1.402 55.032 56.400 0.056 0.000 0.919 19 E CB 0.207 29.941 29.700 0.057 0.000 1.025 19 E HN 0.383 nan 8.360 nan 0.000 0.438 20 P HA -0.017 nan 4.420 nan 0.000 0.268 20 P C -0.676 176.711 177.300 0.144 0.000 1.208 20 P CA -0.181 62.991 63.100 0.121 0.000 0.777 20 P CB 0.436 32.227 31.700 0.152 0.000 0.875 21 R N 2.401 122.979 120.500 0.130 0.000 2.316 21 R HA 0.342 4.617 4.340 -0.109 0.000 0.314 21 R C -1.429 174.999 176.300 0.212 0.000 1.069 21 R CA 0.147 56.325 56.100 0.129 0.000 0.959 21 R CB -0.856 29.482 30.300 0.064 0.000 0.987 21 R HN 0.338 nan 8.270 nan 0.000 0.446 22 F N 6.065 126.061 119.950 0.076 0.000 2.493 22 F HA 0.567 5.037 4.527 -0.095 0.000 0.329 22 F C -1.098 174.779 175.800 0.128 0.000 1.126 22 F CA -1.102 56.968 58.000 0.116 0.000 0.937 22 F CB 1.021 40.133 39.000 0.185 0.000 1.146 22 F HN 0.442 nan 8.300 nan 0.000 0.442 23 I N 5.540 125.821 120.570 -0.482 0.000 2.499 23 I HA 0.655 4.760 4.170 -0.109 0.000 0.288 23 I C -0.872 174.930 176.117 -0.525 0.000 1.048 23 I CA -0.833 60.249 61.300 -0.364 0.000 1.062 23 I CB 1.910 39.792 38.000 -0.197 0.000 1.238 23 I HN 0.738 nan 8.210 nan 0.000 0.426 24 A N 6.339 128.977 122.820 -0.303 0.000 2.355 24 A HA 0.906 5.160 4.320 -0.109 0.000 0.317 24 A C -0.820 176.675 177.584 -0.149 0.000 1.094 24 A CA -0.575 51.319 52.037 -0.238 0.000 0.764 24 A CB 1.639 20.660 19.000 0.035 0.000 1.230 24 A HN 0.574 nan 8.150 nan 0.000 0.448 25 V N -0.381 119.424 119.914 -0.182 0.000 2.789 25 V HA 0.972 5.026 4.120 -0.109 0.000 0.311 25 V C 0.080 176.120 176.094 -0.090 0.000 1.073 25 V CA -0.173 62.050 62.300 -0.128 0.000 0.921 25 V CB 1.459 33.232 31.823 -0.083 0.000 1.009 25 V HN 1.444 nan 8.190 nan 0.000 0.426 26 G N 1.961 110.575 108.800 -0.311 0.000 2.461 26 G HA2 0.708 4.603 3.960 -0.109 0.000 0.323 26 G HA3 0.708 4.603 3.960 -0.109 0.000 0.323 26 G C -1.950 172.737 174.900 -0.355 0.000 1.229 26 G CA -0.654 44.121 45.100 -0.542 0.000 0.941 26 G HN 0.666 nan 8.290 nan 0.000 0.477 27 Y N 0.449 120.798 120.300 0.082 0.000 2.462 27 Y HA 0.495 5.000 4.550 -0.075 0.000 0.346 27 Y C -0.079 176.058 175.900 0.394 0.000 0.976 27 Y CA -0.754 57.555 58.100 0.348 0.000 1.044 27 Y CB 2.900 41.523 38.460 0.272 0.000 1.230 27 Y HN 0.369 nan 8.280 nan 0.000 0.455 28 V N 4.509 124.729 119.914 0.510 0.000 2.370 28 V HA 0.247 4.302 4.120 -0.109 0.000 0.283 28 V C -0.136 176.152 176.094 0.323 0.000 1.023 28 V CA -0.702 61.757 62.300 0.265 0.000 0.857 28 V CB 0.773 32.616 31.823 0.033 0.000 0.985 28 V HN 0.978 nan 8.190 nan 0.000 0.443 29 D N 3.443 123.993 120.400 0.249 0.000 3.740 29 D HA -0.254 4.321 4.640 -0.109 0.000 0.147 29 D C 0.590 177.052 176.300 0.270 0.000 0.885 29 D CA 1.863 55.989 54.000 0.209 0.000 1.051 29 D CB -0.301 40.635 40.800 0.225 0.000 0.480 29 D HN 0.696 nan 8.370 nan 0.000 0.469 30 D N 0.675 121.265 120.400 0.318 0.000 2.342 30 D HA 0.116 4.691 4.640 -0.109 0.000 0.221 30 D C -0.215 176.504 176.300 0.698 0.000 1.101 30 D CA 0.459 54.701 54.000 0.404 0.000 0.837 30 D CB 0.181 41.106 40.800 0.207 0.000 0.938 30 D HN 0.078 nan 8.370 nan 0.000 0.508 31 T N 1.002 115.955 114.554 0.664 0.000 2.772 31 T HA 0.160 4.445 4.350 -0.109 0.000 0.288 31 T C 0.095 174.986 174.700 0.318 0.000 0.994 31 T CA -0.543 61.853 62.100 0.493 0.000 0.951 31 T CB 2.326 71.463 68.868 0.448 0.000 0.933 31 T HN -0.042 nan 8.240 nan 0.000 0.447 32 Q N 2.473 122.215 119.800 -0.096 0.000 2.337 32 Q HA 0.238 4.513 4.340 -0.109 0.000 0.270 32 Q C -0.110 175.804 176.000 -0.144 0.000 1.002 32 Q CA 0.012 55.475 55.803 -0.567 0.000 0.888 32 Q CB 0.316 28.628 28.738 -0.709 0.000 1.222 32 Q HN 0.834 nan 8.270 nan 0.000 0.400 33 F N 2.409 122.164 119.950 -0.325 0.000 2.819 33 F HA 0.300 4.763 4.527 -0.106 0.000 0.325 33 F C -0.495 175.156 175.800 -0.248 0.000 1.041 33 F CA -0.339 57.430 58.000 -0.384 0.000 1.184 33 F CB 0.302 38.964 39.000 -0.564 0.000 1.019 33 F HN 0.191 nan 8.300 nan 0.000 0.590 34 V N 0.257 119.718 119.914 -0.755 0.000 3.159 34 V HA 0.814 4.869 4.120 -0.109 0.000 0.308 34 V C -0.815 175.119 176.094 -0.267 0.000 1.190 34 V CA -1.091 60.980 62.300 -0.383 0.000 1.037 34 V CB 1.934 33.574 31.823 -0.305 0.000 1.060 34 V HN 0.626 nan 8.190 nan 0.000 0.437 35 R N 1.566 122.009 120.500 -0.095 0.000 2.764 35 R HA 0.800 5.075 4.340 -0.109 0.000 0.270 35 R C -2.486 173.872 176.300 0.097 0.000 1.014 35 R CA -0.633 55.435 56.100 -0.054 0.000 0.904 35 R CB 2.330 32.562 30.300 -0.113 0.000 1.236 35 R HN 0.899 nan 8.270 nan 0.000 0.466 36 F N 1.447 121.363 119.950 -0.057 0.000 2.574 36 F HA 0.440 4.902 4.527 -0.109 0.000 0.313 36 F C -1.739 174.045 175.800 -0.027 0.000 1.130 36 F CA -0.659 57.340 58.000 -0.002 0.000 0.936 36 F CB 2.288 41.338 39.000 0.083 0.000 1.219 36 F HN 0.670 nan 8.300 nan 0.000 0.445 37 D N 2.704 122.642 120.400 -0.770 0.000 2.696 37 D HA 0.197 4.772 4.640 -0.109 0.000 0.251 37 D C 0.563 176.418 176.300 -0.741 0.000 1.188 37 D CA -0.015 53.666 54.000 -0.531 0.000 0.876 37 D CB 2.273 42.893 40.800 -0.300 0.000 1.334 37 D HN 0.569 nan 8.370 nan 0.000 0.540 38 S N 2.548 118.053 115.700 -0.326 0.000 2.419 38 S HA -0.164 4.241 4.470 -0.109 0.000 0.233 38 S C 0.973 175.511 174.600 -0.104 0.000 1.016 38 S CA 0.875 59.017 58.200 -0.096 0.000 0.974 38 S CB 0.098 63.425 63.200 0.211 0.000 0.786 38 S HN 0.396 nan 8.310 nan 0.000 0.492 39 D N 1.987 122.316 120.400 -0.118 0.000 2.348 39 D HA 0.412 4.987 4.640 -0.109 0.000 0.211 39 D C 0.820 177.054 176.300 -0.109 0.000 0.998 39 D CA 0.564 54.515 54.000 -0.083 0.000 0.873 39 D CB 0.006 40.771 40.800 -0.058 0.000 0.925 39 D HN 0.603 nan 8.370 nan 0.000 0.524 40 A N 0.225 122.938 122.820 -0.178 0.000 2.332 40 A HA 0.547 4.801 4.320 -0.109 0.000 0.258 40 A C 1.521 179.033 177.584 -0.119 0.000 1.087 40 A CA 0.275 52.217 52.037 -0.159 0.000 0.802 40 A CB 0.709 19.583 19.000 -0.211 0.000 1.042 40 A HN 0.117 nan 8.150 nan 0.000 0.489 41 A N 0.847 123.616 122.820 -0.085 0.000 1.898 41 A HA -0.047 4.208 4.320 -0.109 0.000 0.216 41 A C 2.421 179.982 177.584 -0.040 0.000 1.181 41 A CA 2.268 54.273 52.037 -0.053 0.000 0.620 41 A CB -1.142 17.831 19.000 -0.045 0.000 0.819 41 A HN 1.692 nan 8.150 nan 0.000 0.442 42 S N -1.576 114.092 115.700 -0.052 0.000 2.399 42 S HA -0.203 4.201 4.470 -0.109 0.000 0.231 42 S C 0.927 175.546 174.600 0.031 0.000 1.022 42 S CA 1.290 59.477 58.200 -0.022 0.000 0.983 42 S CB -0.385 62.790 63.200 -0.042 0.000 0.803 42 S HN 0.550 nan 8.310 nan 0.000 0.480 43 Q N 0.347 120.162 119.800 0.025 0.000 2.457 43 Q HA -0.134 4.141 4.340 -0.109 0.000 0.283 43 Q C -0.762 175.455 176.000 0.361 0.000 1.234 43 Q CA 0.965 56.880 55.803 0.188 0.000 0.877 43 Q CB -1.221 27.618 28.738 0.168 0.000 1.250 43 Q HN 0.645 nan 8.270 nan 0.000 0.481 44 R N -0.223 120.450 120.500 0.288 0.000 2.750 44 R HA 0.501 4.776 4.340 -0.109 0.000 0.281 44 R C 0.247 176.792 176.300 0.409 0.000 0.972 44 R CA -1.355 54.923 56.100 0.298 0.000 0.912 44 R CB 0.848 31.224 30.300 0.127 0.000 1.187 44 R HN 0.165 nan 8.270 nan 0.000 0.464 45 M N 1.841 121.683 119.600 0.404 0.000 2.252 45 M HA 0.027 4.442 4.480 -0.109 0.000 0.348 45 M C -0.439 175.999 176.300 0.230 0.000 1.334 45 M CA 1.245 56.773 55.300 0.380 0.000 1.071 45 M CB 0.232 33.048 32.600 0.359 0.000 1.763 45 M HN 0.364 nan 8.290 nan 0.000 0.452 46 E N 6.782 127.031 120.200 0.081 0.000 2.212 46 E HA 0.505 4.790 4.350 -0.109 0.000 0.268 46 E C -2.515 173.972 176.600 -0.188 0.000 0.902 46 E CA -2.159 54.124 56.400 -0.196 0.000 0.779 46 E CB 1.262 30.863 29.700 -0.164 0.000 1.172 46 E HN 0.472 nan 8.360 nan 0.000 0.409 47 P HA 0.087 nan 4.420 nan 0.000 0.271 47 P C -0.208 176.991 177.300 -0.169 0.000 1.218 47 P CA -0.188 62.814 63.100 -0.163 0.000 0.780 47 P CB 0.975 32.532 31.700 -0.239 0.000 0.901 48 R N 0.448 120.847 120.500 -0.168 0.000 2.541 48 R HA 0.461 4.736 4.340 -0.109 0.000 0.332 48 R C 0.059 176.228 176.300 -0.218 0.000 0.951 48 R CA -0.187 55.799 56.100 -0.189 0.000 1.136 48 R CB 0.784 30.962 30.300 -0.203 0.000 1.449 48 R HN 0.547 nan 8.270 nan 0.000 0.531 49 A N 1.580 124.208 122.820 -0.321 0.000 2.449 49 A HA 0.590 4.845 4.320 -0.109 0.000 0.302 49 A C -2.113 175.181 177.584 -0.485 0.000 1.048 49 A CA -1.311 50.444 52.037 -0.471 0.000 0.708 49 A CB 1.947 20.442 19.000 -0.842 0.000 1.274 49 A HN -0.208 nan 8.150 nan 0.000 0.410 50 P HA -0.168 nan 4.420 nan 0.000 0.216 50 P C 1.352 178.615 177.300 -0.062 0.000 1.150 50 P CA 1.670 64.704 63.100 -0.110 0.000 0.843 50 P CB -0.185 31.521 31.700 0.009 0.000 0.787 51 W N -0.627 120.703 121.300 0.051 0.000 2.519 51 W HA 0.049 4.654 4.660 -0.093 0.000 0.266 51 W C 1.468 178.032 176.519 0.074 0.000 1.253 51 W CA -0.165 57.210 57.345 0.050 0.000 1.274 51 W CB -1.481 27.995 29.460 0.026 0.000 1.114 51 W HN -0.134 nan 8.180 nan 0.000 0.596 52 I N 1.919 122.359 120.570 -0.216 0.000 3.059 52 I HA -0.096 4.009 4.170 -0.109 0.000 0.270 52 I C 2.081 178.302 176.117 0.173 0.000 1.238 52 I CA 1.147 62.418 61.300 -0.048 0.000 1.478 52 I CB -0.378 37.518 38.000 -0.172 0.000 1.097 52 I HN -0.104 nan 8.210 nan 0.000 0.455 53 E N -0.126 120.162 120.200 0.146 0.000 2.472 53 E HA -0.214 4.070 4.350 -0.109 0.000 0.200 53 E C 1.752 178.478 176.600 0.209 0.000 1.046 53 E CA 0.381 56.910 56.400 0.214 0.000 0.871 53 E CB -0.073 29.674 29.700 0.078 0.000 0.806 53 E HN 0.646 nan 8.360 nan 0.000 0.533 54 Q N 0.620 120.526 119.800 0.176 0.000 2.291 54 Q HA -0.071 4.204 4.340 -0.109 0.000 0.205 54 Q C 0.217 176.303 176.000 0.143 0.000 0.970 54 Q CA 0.605 56.500 55.803 0.154 0.000 0.876 54 Q CB 0.189 29.023 28.738 0.159 0.000 0.935 54 Q HN 0.211 nan 8.270 nan 0.000 0.455 55 E N 0.816 121.083 120.200 0.112 0.000 2.338 55 E HA 0.195 4.480 4.350 -0.109 0.000 0.272 55 E C 0.166 176.891 176.600 0.207 0.000 1.029 55 E CA 0.012 56.419 56.400 0.011 0.000 0.872 55 E CB 0.959 30.325 29.700 -0.557 0.000 1.015 55 E HN 0.180 nan 8.360 nan 0.000 0.417 56 G N 2.789 111.708 108.800 0.198 0.000 2.588 56 G HA2 0.142 4.037 3.960 -0.109 0.000 0.278 56 G HA3 0.142 4.037 3.960 -0.109 0.000 0.278 56 G C -1.418 173.692 174.900 0.349 0.000 1.307 56 G CA -0.895 44.361 45.100 0.259 0.000 1.016 56 G HN 0.292 nan 8.290 nan 0.000 0.503 57 P HA -0.154 nan 4.420 nan 0.000 0.217 57 P C 1.594 179.056 177.300 0.270 0.000 1.148 57 P CA 1.545 64.853 63.100 0.345 0.000 0.828 57 P CB 0.090 31.920 31.700 0.216 0.000 0.783 58 E N -0.019 120.299 120.200 0.196 0.000 2.110 58 E HA -0.237 4.047 4.350 -0.109 0.000 0.193 58 E C 2.137 178.798 176.600 0.102 0.000 0.988 58 E CA 1.185 57.669 56.400 0.140 0.000 0.804 58 E CB -1.553 28.224 29.700 0.129 0.000 0.745 58 E HN 0.303 nan 8.360 nan 0.000 0.458 59 Y N 0.629 120.898 120.300 -0.051 0.000 2.114 59 Y HA -0.212 4.270 4.550 -0.115 0.000 0.284 59 Y C 2.070 177.783 175.900 -0.312 0.000 1.143 59 Y CA 2.334 60.281 58.100 -0.255 0.000 1.135 59 Y CB -0.616 37.582 38.460 -0.438 0.000 0.980 59 Y HN -0.014 nan 8.280 nan 0.000 0.499 60 W N 0.748 122.177 121.300 0.215 0.000 2.363 60 W HA -0.182 4.409 4.660 -0.116 0.000 0.296 60 W C 2.520 179.038 176.519 -0.002 0.000 1.212 60 W CA 1.174 58.578 57.345 0.099 0.000 1.260 60 W CB -0.637 28.916 29.460 0.154 0.000 1.131 60 W HN 0.155 nan 8.180 nan 0.000 0.530 61 D N 0.308 120.827 120.400 0.199 0.000 2.104 61 D HA -0.166 4.409 4.640 -0.109 0.000 0.194 61 D C 2.338 178.635 176.300 -0.005 0.000 0.994 61 D CA 2.149 56.206 54.000 0.095 0.000 0.830 61 D CB -0.717 40.135 40.800 0.085 0.000 0.959 61 D HN 0.171 nan 8.370 nan 0.000 0.452 62 G N 0.532 109.282 108.800 -0.084 0.000 2.421 62 G HA2 -0.232 3.663 3.960 -0.109 0.000 0.216 62 G HA3 -0.232 3.663 3.960 -0.109 0.000 0.216 62 G C 1.610 176.373 174.900 -0.228 0.000 1.171 62 G CA 0.615 45.619 45.100 -0.160 0.000 0.775 62 G HN 0.246 nan 8.290 nan 0.000 0.543 63 E N 0.515 120.509 120.200 -0.344 0.000 2.110 63 E HA -0.081 4.204 4.350 -0.109 0.000 0.193 63 E C 2.732 179.225 176.600 -0.179 0.000 0.988 63 E CA 1.247 57.452 56.400 -0.325 0.000 0.804 63 E CB -0.834 28.613 29.700 -0.422 0.000 0.745 63 E HN 0.329 nan 8.360 nan 0.000 0.458 64 T N 1.221 115.731 114.554 -0.074 0.000 2.708 64 T HA -0.157 4.128 4.350 -0.109 0.000 0.266 64 T C 1.936 176.556 174.700 -0.133 0.000 1.037 64 T CA 1.428 63.492 62.100 -0.061 0.000 1.146 64 T CB -0.090 68.814 68.868 0.059 0.000 0.865 64 T HN 0.167 nan 8.240 nan 0.000 0.435 65 R N 1.189 121.631 120.500 -0.097 0.000 2.080 65 R HA -0.117 4.157 4.340 -0.109 0.000 0.236 65 R C 2.295 178.519 176.300 -0.126 0.000 1.137 65 R CA 1.622 57.665 56.100 -0.094 0.000 0.943 65 R CB -0.095 30.165 30.300 -0.066 0.000 0.846 65 R HN 0.324 nan 8.270 nan 0.000 0.431 66 K N -0.211 120.098 120.400 -0.152 0.000 2.057 66 K HA -0.102 4.153 4.320 -0.109 0.000 0.207 66 K C 2.028 178.493 176.600 -0.225 0.000 1.049 66 K CA 1.367 57.563 56.287 -0.152 0.000 0.931 66 K CB -0.241 32.142 32.500 -0.194 0.000 0.714 66 K HN 0.087 nan 8.250 nan 0.000 0.440 67 V N 1.872 121.589 119.914 -0.329 0.000 2.548 67 V HA -0.200 3.854 4.120 -0.109 0.000 0.249 67 V C 1.819 177.688 176.094 -0.375 0.000 1.055 67 V CA 1.637 63.720 62.300 -0.361 0.000 1.065 67 V CB -0.197 31.410 31.823 -0.359 0.000 0.681 67 V HN 0.255 nan 8.190 nan 0.000 0.462 68 K N -0.041 120.122 120.400 -0.395 0.000 2.097 68 K HA -0.056 4.199 4.320 -0.109 0.000 0.205 68 K C 2.243 178.722 176.600 -0.201 0.000 1.050 68 K CA 1.330 57.428 56.287 -0.315 0.000 0.938 68 K CB -0.352 32.028 32.500 -0.201 0.000 0.718 68 K HN 0.529 nan 8.250 nan 0.000 0.442 69 A N 1.161 123.906 122.820 -0.125 0.000 1.902 69 A HA -0.193 4.062 4.320 -0.109 0.000 0.217 69 A C 1.725 179.274 177.584 -0.059 0.000 1.181 69 A CA 1.535 53.528 52.037 -0.072 0.000 0.623 69 A CB -0.739 18.242 19.000 -0.031 0.000 0.818 69 A HN 0.252 nan 8.150 nan 0.000 0.443 70 H N 0.754 119.697 119.070 -0.212 0.000 2.353 70 H HA -0.132 4.360 4.556 -0.106 0.000 0.298 70 H C 2.729 177.867 175.328 -0.317 0.000 1.103 70 H CA 2.014 57.950 56.048 -0.187 0.000 1.293 70 H CB -0.365 29.316 29.762 -0.134 0.000 1.372 70 H HN 0.663 nan 8.280 nan 0.000 0.501 71 S N 0.061 115.388 115.700 -0.622 0.000 2.382 71 S HA -0.183 4.222 4.470 -0.109 0.000 0.228 71 S C 1.936 176.295 174.600 -0.402 0.000 1.027 71 S CA 0.973 58.494 58.200 -1.131 0.000 0.991 71 S CB -0.038 62.538 63.200 -1.041 0.000 0.823 71 S HN 0.328 nan 8.310 nan 0.000 0.469 72 Q N 1.164 120.825 119.800 -0.233 0.000 2.079 72 Q HA -0.028 4.247 4.340 -0.109 0.000 0.200 72 Q C 2.435 178.377 176.000 -0.098 0.000 0.974 72 Q CA 1.853 57.582 55.803 -0.124 0.000 0.840 72 Q CB -1.425 27.255 28.738 -0.096 0.000 0.898 72 Q HN 0.654 nan 8.270 nan 0.000 0.430 73 T N 1.026 115.505 114.554 -0.125 0.000 2.684 73 T HA -0.159 4.126 4.350 -0.109 0.000 0.267 73 T C 1.633 176.258 174.700 -0.125 0.000 1.036 73 T CA 1.372 63.384 62.100 -0.147 0.000 1.148 73 T CB -0.291 68.430 68.868 -0.244 0.000 0.863 73 T HN 0.406 nan 8.240 nan 0.000 0.436 74 H N 0.533 119.565 119.070 -0.063 0.000 2.387 74 H HA 0.014 4.507 4.556 -0.104 0.000 0.299 74 H C 2.650 177.996 175.328 0.030 0.000 1.090 74 H CA 1.295 57.363 56.048 0.034 0.000 1.332 74 H CB -0.098 29.722 29.762 0.096 0.000 1.386 74 H HN 0.264 nan 8.280 nan 0.000 0.516 75 R N 1.278 121.831 120.500 0.088 0.000 2.081 75 R HA -0.100 4.175 4.340 -0.109 0.000 0.235 75 R C 2.178 178.493 176.300 0.025 0.000 1.131 75 R CA 1.287 57.422 56.100 0.058 0.000 0.960 75 R CB -0.197 30.115 30.300 0.020 0.000 0.856 75 R HN 0.046 nan 8.270 nan 0.000 0.436 76 V N 1.751 121.660 119.914 -0.008 0.000 2.343 76 V HA -0.223 3.832 4.120 -0.109 0.000 0.247 76 V C 1.734 177.797 176.094 -0.052 0.000 1.051 76 V CA 2.104 64.383 62.300 -0.036 0.000 1.036 76 V CB -0.536 31.258 31.823 -0.049 0.000 0.654 76 V HN 0.349 nan 8.190 nan 0.000 0.451 77 D N 0.174 120.557 120.400 -0.027 0.000 2.123 77 D HA -0.148 4.427 4.640 -0.109 0.000 0.196 77 D C 2.133 178.390 176.300 -0.072 0.000 0.992 77 D CA 1.195 55.172 54.000 -0.039 0.000 0.833 77 D CB -0.355 40.496 40.800 0.086 0.000 0.954 77 D HN 0.326 nan 8.370 nan 0.000 0.455 78 L N 0.507 121.743 121.223 0.022 0.000 2.043 78 L HA -0.141 4.134 4.340 -0.109 0.000 0.212 78 L C 2.553 179.397 176.870 -0.043 0.000 1.075 78 L CA 1.603 56.471 54.840 0.047 0.000 0.752 78 L CB -0.716 41.426 42.059 0.138 0.000 0.891 78 L HN 0.112 nan 8.230 nan 0.000 0.432 79 G N -1.157 107.610 108.800 -0.056 0.000 2.421 79 G HA2 -0.250 3.645 3.960 -0.109 0.000 0.216 79 G HA3 -0.250 3.645 3.960 -0.109 0.000 0.216 79 G C 1.560 176.344 174.900 -0.193 0.000 1.171 79 G CA 1.298 46.344 45.100 -0.091 0.000 0.775 79 G HN 0.300 nan 8.290 nan 0.000 0.543 80 T N 1.380 115.772 114.554 -0.271 0.000 2.684 80 T HA -0.048 4.237 4.350 -0.109 0.000 0.267 80 T C 2.421 176.678 174.700 -0.739 0.000 1.036 80 T CA 1.009 62.809 62.100 -0.500 0.000 1.148 80 T CB -0.240 68.335 68.868 -0.487 0.000 0.863 80 T HN 0.126 nan 8.240 nan 0.000 0.436 81 L N 0.588 121.465 121.223 -0.577 0.000 2.093 81 L HA -0.045 4.230 4.340 -0.109 0.000 0.208 81 L C 2.939 179.639 176.870 -0.284 0.000 1.085 81 L CA 1.078 55.584 54.840 -0.557 0.000 0.755 81 L CB -0.532 40.949 42.059 -0.963 0.000 0.904 81 L HN 0.186 nan 8.230 nan 0.000 0.435 82 R N 0.593 120.955 120.500 -0.231 0.000 2.103 82 R HA -0.185 4.090 4.340 -0.109 0.000 0.242 82 R C 2.099 178.366 176.300 -0.055 0.000 1.142 82 R CA 1.849 57.888 56.100 -0.103 0.000 0.960 82 R CB -0.498 29.747 30.300 -0.092 0.000 0.858 82 R HN 0.404 nan 8.270 nan 0.000 0.439 83 G N -0.380 108.335 108.800 -0.142 0.000 2.404 83 G HA2 -0.241 3.654 3.960 -0.109 0.000 0.215 83 G HA3 -0.241 3.654 3.960 -0.109 0.000 0.215 83 G C 1.045 175.941 174.900 -0.006 0.000 1.174 83 G CA 0.443 45.484 45.100 -0.099 0.000 0.780 83 G HN 0.290 nan 8.290 nan 0.000 0.537 84 Y N 0.096 120.313 120.300 -0.140 0.000 2.165 84 Y HA -0.060 4.425 4.550 -0.109 0.000 0.286 84 Y C 2.176 177.886 175.900 -0.318 0.000 1.155 84 Y CA 0.181 58.123 58.100 -0.264 0.000 1.164 84 Y CB -0.912 37.310 38.460 -0.396 0.000 0.978 84 Y HN 0.306 nan 8.280 nan 0.000 0.513 85 Y N 0.134 120.508 120.300 0.124 0.000 2.471 85 Y HA 0.098 4.583 4.550 -0.108 0.000 0.286 85 Y C 0.358 176.303 175.900 0.074 0.000 1.188 85 Y CA -0.369 57.797 58.100 0.110 0.000 1.286 85 Y CB -0.718 37.838 38.460 0.160 0.000 1.072 85 Y HN 0.057 nan 8.280 nan 0.000 0.517 86 N N 1.339 120.121 118.700 0.138 0.000 2.725 86 N HA -0.231 4.444 4.740 -0.109 0.000 0.251 86 N C -0.780 174.793 175.510 0.104 0.000 1.031 86 N CA 0.756 53.862 53.050 0.095 0.000 0.720 86 N CB -1.323 37.212 38.487 0.080 0.000 0.930 86 N HN 0.529 nan 8.380 nan 0.000 0.543 87 Q N -0.739 119.119 119.800 0.096 0.000 2.215 87 Q HA 0.561 4.836 4.340 -0.109 0.000 0.256 87 Q C 0.299 176.347 176.000 0.080 0.000 0.972 87 Q CA -0.665 55.196 55.803 0.096 0.000 0.889 87 Q CB 1.522 30.292 28.738 0.053 0.000 1.281 87 Q HN 0.258 nan 8.270 nan 0.000 0.456 88 S N 0.133 115.898 115.700 0.108 0.000 2.593 88 S HA 0.008 4.413 4.470 -0.109 0.000 0.269 88 S C 0.424 175.084 174.600 0.101 0.000 1.334 88 S CA -0.217 58.037 58.200 0.089 0.000 1.015 88 S CB 0.545 63.796 63.200 0.085 0.000 0.912 88 S HN 0.617 nan 8.310 nan 0.000 0.541 89 E N 1.844 122.087 120.200 0.072 0.000 2.516 89 E HA 0.056 4.341 4.350 -0.109 0.000 0.199 89 E C 1.687 178.336 176.600 0.082 0.000 1.069 89 E CA 0.655 57.097 56.400 0.071 0.000 0.876 89 E CB -0.130 29.598 29.700 0.045 0.000 0.843 89 E HN 0.636 nan 8.360 nan 0.000 0.530 90 A N 1.492 124.362 122.820 0.082 0.000 1.935 90 A HA 0.146 4.401 4.320 -0.109 0.000 0.214 90 A C 1.570 179.191 177.584 0.061 0.000 1.178 90 A CA 0.806 52.881 52.037 0.062 0.000 0.640 90 A CB -0.349 18.680 19.000 0.047 0.000 0.825 90 A HN 0.264 nan 8.150 nan 0.000 0.447 91 G N -0.623 108.235 108.800 0.096 0.000 2.507 91 G HA2 0.416 4.310 3.960 -0.109 0.000 0.271 91 G HA3 0.416 4.310 3.960 -0.109 0.000 0.271 91 G C -0.093 174.788 174.900 -0.032 0.000 1.189 91 G CA 0.403 45.502 45.100 -0.002 0.000 0.859 91 G HN 0.308 nan 8.290 nan 0.000 0.542 92 S N -0.049 115.538 115.700 -0.188 0.000 2.499 92 S HA 0.512 4.917 4.470 -0.109 0.000 0.279 92 S C -0.342 174.031 174.600 -0.378 0.000 1.219 92 S CA -0.735 57.382 58.200 -0.137 0.000 1.062 92 S CB 0.191 63.338 63.200 -0.088 0.000 0.978 92 S HN 0.589 nan 8.310 nan 0.000 0.489 93 H N 1.686 120.756 119.070 0.001 0.000 2.907 93 H HA 0.509 4.999 4.556 -0.109 0.000 0.361 93 H C -0.742 174.573 175.328 -0.022 0.000 1.194 93 H CA -0.738 55.274 56.048 -0.061 0.000 1.152 93 H CB 1.963 31.712 29.762 -0.021 0.000 1.867 93 H HN 0.531 nan 8.280 nan 0.000 0.561 94 T N 1.501 116.069 114.554 0.024 0.000 2.886 94 T HA 0.347 4.631 4.350 -0.109 0.000 0.292 94 T C -0.443 174.327 174.700 0.116 0.000 1.012 94 T CA -0.628 61.502 62.100 0.050 0.000 0.982 94 T CB 1.885 70.742 68.868 -0.020 0.000 1.018 94 T HN 0.173 nan 8.240 nan 0.000 0.451 95 V N 3.461 123.477 119.914 0.171 0.000 2.448 95 V HA 0.480 4.535 4.120 -0.109 0.000 0.295 95 V C -0.467 175.664 176.094 0.061 0.000 1.025 95 V CA -0.680 61.700 62.300 0.133 0.000 0.859 95 V CB 1.746 33.686 31.823 0.195 0.000 0.988 95 V HN 0.827 nan 8.190 nan 0.000 0.431 96 Q N 3.744 123.527 119.800 -0.029 0.000 2.353 96 Q HA 0.678 4.953 4.340 -0.109 0.000 0.268 96 Q C -0.735 175.283 176.000 0.029 0.000 1.045 96 Q CA -0.676 55.153 55.803 0.043 0.000 0.811 96 Q CB 3.097 31.879 28.738 0.074 0.000 1.305 96 Q HN 0.620 nan 8.270 nan 0.000 0.447 97 R N 2.451 123.076 120.500 0.210 0.000 2.621 97 R HA 0.562 4.837 4.340 -0.109 0.000 0.284 97 R C -1.639 174.846 176.300 0.309 0.000 0.998 97 R CA -0.581 55.697 56.100 0.298 0.000 0.895 97 R CB 1.616 32.209 30.300 0.488 0.000 1.195 97 R HN 0.572 nan 8.270 nan 0.000 0.450 98 M N 5.139 124.838 119.600 0.165 0.000 2.395 98 M HA 0.382 4.797 4.480 -0.109 0.000 0.307 98 M C -2.036 174.331 176.300 0.111 0.000 1.091 98 M CA -0.638 54.637 55.300 -0.042 0.000 0.919 98 M CB 1.804 34.296 32.600 -0.180 0.000 1.662 98 M HN 0.718 nan 8.290 nan 0.000 0.440 99 Y N 1.416 121.789 120.300 0.121 0.000 2.638 99 Y HA 0.909 5.399 4.550 -0.100 0.000 0.335 99 Y C -0.698 175.402 175.900 0.334 0.000 1.155 99 Y CA -0.518 57.752 58.100 0.285 0.000 1.046 99 Y CB 1.000 39.702 38.460 0.403 0.000 1.303 99 Y HN 0.980 nan 8.280 nan 0.000 0.460 100 G N -0.537 108.706 108.800 0.738 0.000 2.324 100 G HA2 0.504 4.399 3.960 -0.109 0.000 0.293 100 G HA3 0.504 4.399 3.960 -0.109 0.000 0.293 100 G C -1.632 173.601 174.900 0.555 0.000 1.297 100 G CA -0.409 45.045 45.100 0.589 0.000 0.853 100 G HN 1.785 nan 8.290 nan 0.000 0.535 101 c N -0.916 117.932 118.600 0.414 0.000 3.086 101 c HA 0.889 5.394 4.570 -0.109 0.000 0.311 101 c C -1.342 172.879 174.090 0.219 0.000 1.260 101 c CA -1.197 55.340 56.329 0.346 0.000 1.426 101 c CB 1.568 44.268 42.510 0.316 0.000 1.826 101 c HN 0.759 nan 8.230 nan 0.000 0.474 102 D N 0.989 121.449 120.400 0.100 0.000 2.252 102 D HA 0.671 5.246 4.640 -0.109 0.000 0.245 102 D C -0.066 176.169 176.300 -0.108 0.000 1.009 102 D CA -0.161 53.843 54.000 0.006 0.000 0.870 102 D CB 2.098 42.897 40.800 -0.002 0.000 1.251 102 D HN 0.902 nan 8.370 nan 0.000 0.460 103 V N -1.372 118.495 119.914 -0.079 0.000 2.769 103 V HA 0.963 5.017 4.120 -0.109 0.000 0.312 103 V C 0.668 176.691 176.094 -0.117 0.000 1.058 103 V CA -0.767 61.477 62.300 -0.095 0.000 0.952 103 V CB 1.457 33.229 31.823 -0.086 0.000 1.019 103 V HN 0.488 nan 8.190 nan 0.000 0.445 104 G N 1.114 109.865 108.800 -0.081 0.000 2.525 104 G HA2 0.398 4.293 3.960 -0.109 0.000 0.287 104 G HA3 0.398 4.293 3.960 -0.109 0.000 0.287 104 G C 0.738 175.616 174.900 -0.036 0.000 1.350 104 G CA 0.068 45.129 45.100 -0.066 0.000 1.039 104 G HN 0.899 nan 8.290 nan 0.000 0.513 105 S N 0.186 115.888 115.700 0.003 0.000 2.469 105 S HA -0.104 4.301 4.470 -0.109 0.000 0.238 105 S C 1.627 176.365 174.600 0.230 0.000 0.998 105 S CA 1.479 59.729 58.200 0.083 0.000 0.957 105 S CB -0.151 63.083 63.200 0.056 0.000 0.764 105 S HN 0.750 nan 8.310 nan 0.000 0.514 106 D N -1.326 119.185 120.400 0.186 0.000 2.328 106 D HA -0.039 4.536 4.640 -0.109 0.000 0.221 106 D C -0.077 176.437 176.300 0.357 0.000 1.072 106 D CA -0.258 53.877 54.000 0.225 0.000 0.850 106 D CB -0.581 40.294 40.800 0.124 0.000 0.922 106 D HN 0.378 nan 8.370 nan 0.000 0.516 107 W N 0.619 121.938 121.300 0.032 0.000 3.520 107 W HA -0.260 4.337 4.660 -0.106 0.000 0.305 107 W C -0.026 176.517 176.519 0.040 0.000 1.150 107 W CA 0.054 57.422 57.345 0.037 0.000 0.656 107 W CB -2.259 27.213 29.460 0.019 0.000 2.198 107 W HN 0.047 nan 8.180 nan 0.000 1.417 108 R N -0.000 120.619 120.500 0.199 0.000 2.643 108 R HA 0.519 4.794 4.340 -0.109 0.000 0.272 108 R C 0.274 176.662 176.300 0.147 0.000 0.995 108 R CA -1.230 54.971 56.100 0.168 0.000 1.032 108 R CB 0.518 30.905 30.300 0.145 0.000 1.126 108 R HN -0.116 nan 8.270 nan 0.000 0.505 109 F N 1.946 121.920 119.950 0.039 0.000 2.623 109 F HA -0.137 4.324 4.527 -0.109 0.000 0.386 109 F C 0.582 176.393 175.800 0.018 0.000 1.068 109 F CA 0.366 58.380 58.000 0.024 0.000 1.265 109 F CB 0.464 39.471 39.000 0.013 0.000 1.026 109 F HN 0.415 nan 8.300 nan 0.000 0.568 110 L N 5.530 126.266 121.223 -0.812 0.000 2.586 110 L HA 0.465 4.739 4.340 -0.109 0.000 0.204 110 L C -0.049 176.253 176.870 -0.947 0.000 1.053 110 L CA 0.757 55.218 54.840 -0.633 0.000 0.856 110 L CB -0.048 41.828 42.059 -0.304 0.000 1.192 110 L HN 0.665 nan 8.230 nan 0.000 0.484 111 R N -1.413 118.424 120.500 -1.105 0.000 2.707 111 R HA 0.645 4.920 4.340 -0.109 0.000 0.272 111 R C -1.138 174.899 176.300 -0.438 0.000 1.011 111 R CA -0.310 55.383 56.100 -0.679 0.000 0.893 111 R CB 1.770 31.842 30.300 -0.380 0.000 1.233 111 R HN 0.206 nan 8.270 nan 0.000 0.464 112 G N 0.930 109.596 108.800 -0.224 0.000 2.563 112 G HA2 0.693 4.588 3.960 -0.109 0.000 0.302 112 G HA3 0.693 4.588 3.960 -0.109 0.000 0.302 112 G C -1.837 172.914 174.900 -0.249 0.000 1.301 112 G CA -0.318 44.822 45.100 0.066 0.000 0.965 112 G HN 0.343 nan 8.290 nan 0.000 0.480 113 Y N -0.024 120.430 120.300 0.257 0.000 2.504 113 Y HA 0.600 5.088 4.550 -0.104 0.000 0.344 113 Y C -0.444 175.692 175.900 0.394 0.000 1.023 113 Y CA -1.075 57.179 58.100 0.257 0.000 1.020 113 Y CB 2.720 41.298 38.460 0.198 0.000 1.282 113 Y HN 0.653 nan 8.280 nan 0.000 0.454 114 H N 3.382 122.711 119.070 0.432 0.000 3.277 114 H HA 0.282 4.774 4.556 -0.106 0.000 0.329 114 H C -1.751 173.884 175.328 0.512 0.000 1.034 114 H CA -0.526 55.817 56.048 0.492 0.000 1.530 114 H CB 1.453 31.471 29.762 0.425 0.000 1.837 114 H HN 0.941 nan 8.280 nan 0.000 0.493 115 Q N 4.135 124.153 119.800 0.362 0.000 2.433 115 Q HA 0.420 4.695 4.340 -0.109 0.000 0.279 115 Q C -1.793 174.470 176.000 0.439 0.000 1.105 115 Q CA -1.253 54.824 55.803 0.457 0.000 0.815 115 Q CB 3.262 32.222 28.738 0.370 0.000 1.403 115 Q HN 0.455 nan 8.270 nan 0.000 0.435 116 Y N 0.068 120.601 120.300 0.388 0.000 2.433 116 Y HA 0.689 5.176 4.550 -0.105 0.000 0.337 116 Y C -1.827 174.305 175.900 0.388 0.000 1.026 116 Y CA -0.439 57.902 58.100 0.401 0.000 1.037 116 Y CB 2.240 41.010 38.460 0.517 0.000 1.245 116 Y HN 0.979 nan 8.280 nan 0.000 0.443 117 A N 4.634 127.619 122.820 0.276 0.000 2.413 117 A HA 0.714 4.969 4.320 -0.109 0.000 0.307 117 A C -2.548 175.196 177.584 0.266 0.000 1.087 117 A CA -0.627 51.600 52.037 0.317 0.000 0.750 117 A CB 1.240 20.357 19.000 0.195 0.000 1.296 117 A HN 0.702 nan 8.150 nan 0.000 0.423 118 Y N 0.979 121.378 120.300 0.165 0.000 2.361 118 Y HA 0.436 4.920 4.550 -0.109 0.000 0.337 118 Y C -0.301 175.612 175.900 0.022 0.000 0.965 118 Y CA -0.937 57.192 58.100 0.049 0.000 1.091 118 Y CB 1.292 39.743 38.460 -0.014 0.000 1.182 118 Y HN 0.885 nan 8.280 nan 0.000 0.450 119 D N 4.472 124.604 120.400 -0.447 0.000 2.701 119 D HA -0.185 4.390 4.640 -0.109 0.000 0.235 119 D C 1.142 177.359 176.300 -0.139 0.000 1.155 119 D CA 2.027 55.809 54.000 -0.363 0.000 0.649 119 D CB -1.139 39.347 40.800 -0.523 0.000 1.050 119 D HN 1.287 nan 8.370 nan 0.000 0.425 120 G N -0.766 108.006 108.800 -0.047 0.000 2.148 120 G HA2 -0.359 3.535 3.960 -0.109 0.000 0.254 120 G HA3 -0.359 3.535 3.960 -0.109 0.000 0.254 120 G C 0.227 175.154 174.900 0.044 0.000 0.981 120 G CA 0.804 45.906 45.100 0.004 0.000 0.670 120 G HN 0.514 nan 8.290 nan 0.000 0.528 121 K N 0.409 120.855 120.400 0.078 0.000 2.318 121 K HA 0.439 4.694 4.320 -0.109 0.000 0.249 121 K C -0.758 175.969 176.600 0.212 0.000 0.942 121 K CA -1.188 55.173 56.287 0.124 0.000 0.808 121 K CB 1.375 33.940 32.500 0.108 0.000 1.189 121 K HN 0.026 nan 8.250 nan 0.000 0.428 122 D N 1.448 121.973 120.400 0.209 0.000 2.571 122 D HA -0.129 4.446 4.640 -0.109 0.000 0.231 122 D C -0.040 176.475 176.300 0.359 0.000 1.133 122 D CA 0.859 55.019 54.000 0.267 0.000 0.862 122 D CB 0.360 41.283 40.800 0.205 0.000 1.179 122 D HN 0.509 nan 8.370 nan 0.000 0.474 123 Y N 2.364 122.842 120.300 0.297 0.000 2.740 123 Y HA 0.389 4.874 4.550 -0.109 0.000 0.257 123 Y C 0.092 176.108 175.900 0.193 0.000 1.064 123 Y CA -0.013 58.260 58.100 0.288 0.000 1.351 123 Y CB 0.693 39.414 38.460 0.435 0.000 1.439 123 Y HN 0.420 nan 8.280 nan 0.000 0.488 124 I N 0.881 121.624 120.570 0.290 0.000 2.752 124 I HA 0.665 4.769 4.170 -0.109 0.000 0.295 124 I C -1.823 174.575 176.117 0.468 0.000 1.219 124 I CA -0.986 60.413 61.300 0.166 0.000 1.030 124 I CB 2.043 39.946 38.000 -0.163 0.000 1.259 124 I HN 0.195 nan 8.210 nan 0.000 0.423 125 A N 6.241 129.363 122.820 0.504 0.000 2.486 125 A HA 0.658 4.913 4.320 -0.109 0.000 0.300 125 A C -1.639 176.285 177.584 0.566 0.000 1.048 125 A CA -0.540 51.841 52.037 0.573 0.000 0.696 125 A CB 1.688 20.917 19.000 0.383 0.000 1.278 125 A HN 0.647 nan 8.150 nan 0.000 0.405 126 L N 1.622 123.100 121.223 0.424 0.000 2.416 126 L HA 0.320 4.595 4.340 -0.109 0.000 0.272 126 L C 0.462 177.301 176.870 -0.052 0.000 1.161 126 L CA 0.527 55.270 54.840 -0.163 0.000 0.845 126 L CB 0.213 42.090 42.059 -0.303 0.000 1.119 126 L HN 0.707 nan 8.230 nan 0.000 0.464 127 K N 3.236 123.545 120.400 -0.151 0.000 2.120 127 K HA 0.063 4.318 4.320 -0.109 0.000 0.245 127 K C 0.849 177.400 176.600 -0.083 0.000 1.024 127 K CA -0.260 55.988 56.287 -0.065 0.000 0.906 127 K CB 0.631 33.094 32.500 -0.061 0.000 1.051 127 K HN 0.707 nan 8.250 nan 0.000 0.491 128 E N 1.277 121.445 120.200 -0.054 0.000 2.130 128 E HA -0.258 4.027 4.350 -0.109 0.000 0.196 128 E C 1.028 177.591 176.600 -0.061 0.000 0.998 128 E CA 1.975 58.331 56.400 -0.072 0.000 0.806 128 E CB 0.068 29.739 29.700 -0.049 0.000 0.738 128 E HN 0.606 nan 8.360 nan 0.000 0.459 129 D N 0.062 120.428 120.400 -0.056 0.000 2.371 129 D HA -0.171 4.404 4.640 -0.109 0.000 0.221 129 D C 1.081 177.339 176.300 -0.070 0.000 0.986 129 D CA 0.465 54.437 54.000 -0.047 0.000 0.899 129 D CB -0.380 40.393 40.800 -0.045 0.000 0.902 129 D HN 0.408 nan 8.370 nan 0.000 0.530 130 L N -1.707 119.447 121.223 -0.115 0.000 4.232 130 L HA -0.291 3.984 4.340 -0.109 0.000 0.415 130 L C 1.121 177.867 176.870 -0.207 0.000 1.168 130 L CA 0.541 55.284 54.840 -0.162 0.000 0.966 130 L CB -1.679 40.330 42.059 -0.083 0.000 2.052 130 L HN 0.178 nan 8.230 nan 0.000 0.887 131 R N -0.931 119.443 120.500 -0.209 0.000 2.469 131 R HA 0.224 4.499 4.340 -0.109 0.000 0.250 131 R C 0.660 176.836 176.300 -0.207 0.000 0.909 131 R CA 0.805 56.805 56.100 -0.167 0.000 1.050 131 R CB 1.035 31.284 30.300 -0.085 0.000 1.256 131 R HN 0.516 nan 8.270 nan 0.000 0.550 132 S N -1.335 114.176 115.700 -0.314 0.000 2.705 132 S HA 0.561 4.966 4.470 -0.109 0.000 0.280 132 S C -1.554 172.785 174.600 -0.435 0.000 1.174 132 S CA -1.013 57.032 58.200 -0.259 0.000 0.823 132 S CB 1.311 64.483 63.200 -0.048 0.000 1.162 132 S HN 0.174 nan 8.310 nan 0.000 0.487 133 W N 0.093 121.428 121.300 0.058 0.000 2.844 133 W HA 0.628 5.221 4.660 -0.111 0.000 0.340 133 W C -0.665 175.878 176.519 0.040 0.000 1.093 133 W CA -0.552 56.836 57.345 0.071 0.000 1.212 133 W CB 2.102 31.607 29.460 0.075 0.000 1.422 133 W HN 0.569 nan 8.180 nan 0.000 0.515 134 T N 2.528 117.266 114.554 0.307 0.000 2.756 134 T HA 0.615 4.900 4.350 -0.109 0.000 0.290 134 T C -0.266 174.508 174.700 0.124 0.000 0.985 134 T CA -0.402 61.803 62.100 0.175 0.000 0.955 134 T CB 0.590 69.548 68.868 0.150 0.000 0.930 134 T HN 0.476 nan 8.240 nan 0.000 0.451 135 A N 2.269 125.105 122.820 0.027 0.000 2.276 135 A HA 0.752 5.007 4.320 -0.109 0.000 0.316 135 A C 1.301 178.845 177.584 -0.067 0.000 1.229 135 A CA -0.609 51.366 52.037 -0.102 0.000 0.851 135 A CB 0.585 19.471 19.000 -0.188 0.000 1.165 135 A HN 0.928 nan 8.150 nan 0.000 0.513 136 A N 2.154 124.932 122.820 -0.070 0.000 1.968 136 A HA 0.270 4.525 4.320 -0.109 0.000 0.217 136 A C 0.780 178.367 177.584 0.005 0.000 1.169 136 A CA 1.776 53.819 52.037 0.010 0.000 0.638 136 A CB -0.299 18.749 19.000 0.080 0.000 0.812 136 A HN 0.926 nan 8.150 nan 0.000 0.446 137 D N -4.171 116.202 120.400 -0.045 0.000 2.812 137 D HA 0.328 4.903 4.640 -0.109 0.000 0.318 137 D C 0.509 176.746 176.300 -0.106 0.000 1.234 137 D CA -0.652 53.336 54.000 -0.021 0.000 0.989 137 D CB -0.154 40.699 40.800 0.088 0.000 1.442 137 D HN -0.159 nan 8.370 nan 0.000 0.537 138 M N 0.025 119.565 119.600 -0.100 0.000 2.254 138 M HA 0.130 4.545 4.480 -0.109 0.000 0.265 138 M C 1.995 178.135 176.300 -0.266 0.000 1.066 138 M CA 1.499 56.701 55.300 -0.163 0.000 1.123 138 M CB -1.550 30.969 32.600 -0.134 0.000 1.388 138 M HN 0.674 nan 8.290 nan 0.000 0.425 139 A N 0.372 123.018 122.820 -0.290 0.000 1.902 139 A HA 0.003 4.258 4.320 -0.109 0.000 0.217 139 A C 2.404 179.746 177.584 -0.404 0.000 1.181 139 A CA 2.042 53.822 52.037 -0.428 0.000 0.623 139 A CB -0.854 17.866 19.000 -0.468 0.000 0.818 139 A HN 0.466 nan 8.150 nan 0.000 0.443 140 A N -1.240 121.299 122.820 -0.469 0.000 2.067 140 A HA -0.120 4.135 4.320 -0.109 0.000 0.219 140 A C 2.025 179.285 177.584 -0.539 0.000 1.158 140 A CA 1.335 52.861 52.037 -0.851 0.000 0.661 140 A CB -0.384 17.981 19.000 -1.060 0.000 0.801 140 A HN 0.525 nan 8.150 nan 0.000 0.452 141 Q N -0.141 119.436 119.800 -0.371 0.000 2.170 141 Q HA -0.164 4.111 4.340 -0.109 0.000 0.203 141 Q C 2.340 178.169 176.000 -0.286 0.000 0.976 141 Q CA 2.083 57.721 55.803 -0.275 0.000 0.858 141 Q CB -0.864 27.750 28.738 -0.206 0.000 0.907 141 Q HN 0.906 nan 8.270 nan 0.000 0.433 142 T N -2.307 112.027 114.554 -0.366 0.000 2.777 142 T HA -0.089 4.196 4.350 -0.109 0.000 0.266 142 T C 1.983 176.494 174.700 -0.314 0.000 1.040 142 T CA 1.698 63.591 62.100 -0.344 0.000 1.141 142 T CB -0.438 68.103 68.868 -0.545 0.000 0.868 142 T HN 0.085 nan 8.240 nan 0.000 0.444 143 T N 1.435 115.728 114.554 -0.435 0.000 2.821 143 T HA 0.023 4.308 4.350 -0.109 0.000 0.267 143 T C 1.884 176.069 174.700 -0.859 0.000 1.046 143 T CA 1.454 63.134 62.100 -0.700 0.000 1.139 143 T CB -0.280 68.094 68.868 -0.823 0.000 0.871 143 T HN 0.560 nan 8.240 nan 0.000 0.454 144 K N 0.263 120.289 120.400 -0.622 0.000 2.032 144 K HA -0.241 4.014 4.320 -0.109 0.000 0.209 144 K C 2.243 178.686 176.600 -0.261 0.000 1.048 144 K CA 1.831 57.836 56.287 -0.469 0.000 0.927 144 K CB -0.243 32.113 32.500 -0.240 0.000 0.712 144 K HN 0.429 nan 8.250 nan 0.000 0.441 145 H N 0.750 119.669 119.070 -0.251 0.000 2.319 145 H HA -0.127 4.364 4.556 -0.109 0.000 0.299 145 H C 2.045 177.293 175.328 -0.133 0.000 1.092 145 H CA 2.443 58.398 56.048 -0.157 0.000 1.302 145 H CB 0.010 29.683 29.762 -0.149 0.000 1.373 145 H HN 0.182 nan 8.280 nan 0.000 0.497 146 K N -0.672 119.597 120.400 -0.218 0.000 2.063 146 K HA -0.173 4.082 4.320 -0.109 0.000 0.208 146 K C 1.754 178.326 176.600 -0.046 0.000 1.048 146 K CA 1.610 57.799 56.287 -0.163 0.000 0.928 146 K CB -0.243 32.208 32.500 -0.082 0.000 0.713 146 K HN 0.352 nan 8.250 nan 0.000 0.442 147 W N 1.673 122.755 121.300 -0.364 0.000 2.436 147 W HA -0.008 4.586 4.660 -0.110 0.000 0.284 147 W C 1.848 178.219 176.519 -0.246 0.000 1.225 147 W CA 0.545 57.663 57.345 -0.378 0.000 1.271 147 W CB -0.537 28.490 29.460 -0.721 0.000 1.114 147 W HN 0.259 nan 8.180 nan 0.000 0.559 148 E N -0.027 120.156 120.200 -0.028 0.000 2.047 148 E HA -0.130 4.155 4.350 -0.109 0.000 0.191 148 E C 2.348 178.771 176.600 -0.295 0.000 0.987 148 E CA 1.451 57.825 56.400 -0.043 0.000 0.799 148 E CB -0.446 29.241 29.700 -0.022 0.000 0.752 148 E HN 0.095 nan 8.360 nan 0.000 0.449 149 A N 1.188 123.768 122.820 -0.399 0.000 1.972 149 A HA -0.082 4.173 4.320 -0.109 0.000 0.219 149 A C 2.208 179.473 177.584 -0.532 0.000 1.169 149 A CA 1.636 53.395 52.037 -0.463 0.000 0.635 149 A CB -0.356 18.383 19.000 -0.436 0.000 0.810 149 A HN 0.268 nan 8.150 nan 0.000 0.446 150 A N -1.713 120.898 122.820 -0.348 0.000 2.275 150 A HA 0.353 4.608 4.320 -0.109 0.000 0.212 150 A C 0.585 178.089 177.584 -0.132 0.000 1.201 150 A CA 0.493 52.407 52.037 -0.206 0.000 0.843 150 A CB -0.731 18.208 19.000 -0.103 0.000 0.873 150 A HN 0.740 nan 8.150 nan 0.000 0.492 151 H N -2.189 116.884 119.070 0.005 0.000 2.626 151 H HA -0.154 4.337 4.556 -0.109 0.000 0.317 151 H C 1.017 176.352 175.328 0.012 0.000 1.140 151 H CA 0.263 56.326 56.048 0.025 0.000 1.134 151 H CB -2.356 27.406 29.762 -0.001 0.000 1.486 151 H HN 0.199 nan 8.280 nan 0.000 0.417 152 V N -0.399 119.556 119.914 0.067 0.000 2.332 152 V HA -0.339 3.716 4.120 -0.109 0.000 0.248 152 V C 2.607 178.759 176.094 0.097 0.000 1.055 152 V CA 2.168 64.455 62.300 -0.022 0.000 1.038 152 V CB -0.869 30.797 31.823 -0.262 0.000 0.651 152 V HN 0.826 nan 8.190 nan 0.000 0.450 153 A N -0.109 122.866 122.820 0.257 0.000 1.940 153 A HA -0.259 3.995 4.320 -0.109 0.000 0.219 153 A C 2.111 179.686 177.584 -0.016 0.000 1.176 153 A CA 2.112 54.177 52.037 0.047 0.000 0.631 153 A CB -0.493 18.457 19.000 -0.083 0.000 0.814 153 A HN 0.555 nan 8.150 nan 0.000 0.446 154 E N 0.074 120.293 120.200 0.031 0.000 2.072 154 E HA -0.163 4.121 4.350 -0.109 0.000 0.191 154 E C 2.233 178.825 176.600 -0.013 0.000 0.985 154 E CA 1.572 57.973 56.400 0.001 0.000 0.801 154 E CB -0.352 29.358 29.700 0.018 0.000 0.750 154 E HN 0.791 nan 8.360 nan 0.000 0.452 155 Q N -0.291 119.503 119.800 -0.009 0.000 2.119 155 Q HA -0.091 4.184 4.340 -0.109 0.000 0.201 155 Q C 2.067 178.057 176.000 -0.017 0.000 0.972 155 Q CA 0.843 56.632 55.803 -0.024 0.000 0.847 155 Q CB -0.139 28.567 28.738 -0.054 0.000 0.903 155 Q HN 0.176 nan 8.270 nan 0.000 0.433 156 L N 1.075 122.275 121.223 -0.038 0.000 2.093 156 L HA -0.123 4.152 4.340 -0.109 0.000 0.208 156 L C 2.366 179.266 176.870 0.051 0.000 1.085 156 L CA 1.665 56.498 54.840 -0.012 0.000 0.755 156 L CB -0.410 41.603 42.059 -0.076 0.000 0.904 156 L HN 0.053 nan 8.230 nan 0.000 0.435 157 R N -0.574 119.915 120.500 -0.018 0.000 2.081 157 R HA -0.160 4.114 4.340 -0.109 0.000 0.235 157 R C 2.129 178.387 176.300 -0.071 0.000 1.131 157 R CA 1.438 57.503 56.100 -0.059 0.000 0.960 157 R CB -0.340 29.904 30.300 -0.094 0.000 0.856 157 R HN 0.456 nan 8.270 nan 0.000 0.436 158 A N 0.176 122.980 122.820 -0.028 0.000 1.877 158 A HA -0.224 4.031 4.320 -0.109 0.000 0.216 158 A C 2.037 179.639 177.584 0.029 0.000 1.186 158 A CA 1.397 53.422 52.037 -0.021 0.000 0.620 158 A CB -0.966 18.034 19.000 0.001 0.000 0.822 158 A HN 0.646 nan 8.150 nan 0.000 0.443 159 Y N 0.638 120.924 120.300 -0.023 0.000 2.128 159 Y HA -0.190 4.293 4.550 -0.112 0.000 0.284 159 Y C 1.898 177.844 175.900 0.076 0.000 1.154 159 Y CA 2.041 60.158 58.100 0.028 0.000 1.149 159 Y CB -0.366 38.097 38.460 0.005 0.000 0.976 159 Y HN 0.205 nan 8.280 nan 0.000 0.505 160 L N -0.002 121.209 121.223 -0.020 0.000 2.093 160 L HA -0.159 4.116 4.340 -0.109 0.000 0.208 160 L C 2.167 179.001 176.870 -0.060 0.000 1.085 160 L CA 1.723 56.554 54.840 -0.016 0.000 0.755 160 L CB -0.465 41.714 42.059 0.201 0.000 0.904 160 L HN 0.237 nan 8.230 nan 0.000 0.435 161 E N -0.554 119.468 120.200 -0.295 0.000 2.442 161 E HA 0.010 4.295 4.350 -0.109 0.000 0.195 161 E C 1.494 177.981 176.600 -0.187 0.000 1.030 161 E CA 0.438 56.521 56.400 -0.527 0.000 0.869 161 E CB 0.281 29.563 29.700 -0.696 0.000 0.857 161 E HN 0.533 nan 8.360 nan 0.000 0.505 162 G N 0.149 108.881 108.800 -0.114 0.000 2.560 162 G HA2 -0.062 3.833 3.960 -0.109 0.000 0.212 162 G HA3 -0.062 3.833 3.960 -0.109 0.000 0.212 162 G C 1.232 176.130 174.900 -0.003 0.000 2.038 162 G CA 0.301 45.377 45.100 -0.041 0.000 0.728 162 G HN 0.006 nan 8.290 nan 0.000 0.784 163 T N 0.641 115.213 114.554 0.030 0.000 2.620 163 T HA -0.307 3.978 4.350 -0.109 0.000 0.267 163 T C 2.281 177.049 174.700 0.113 0.000 1.044 163 T CA 1.867 64.058 62.100 0.153 0.000 1.161 163 T CB -0.800 68.214 68.868 0.244 0.000 0.862 163 T HN 0.392 nan 8.240 nan 0.000 0.438 164 c N 1.710 120.143 118.600 -0.277 0.000 2.393 164 c HA -0.101 4.403 4.570 -0.109 0.000 0.276 164 c C 2.938 177.085 174.090 0.095 0.000 1.215 164 c CA 1.403 57.619 56.329 -0.188 0.000 1.743 164 c CB -1.323 40.921 42.510 -0.444 0.000 2.044 164 c HN 0.575 nan 8.230 nan 0.000 0.464 165 V N -0.370 119.596 119.914 0.087 0.000 2.667 165 V HA -0.105 3.949 4.120 -0.109 0.000 0.252 165 V C 2.295 178.435 176.094 0.076 0.000 1.065 165 V CA 2.326 64.698 62.300 0.120 0.000 1.083 165 V CB -1.140 30.791 31.823 0.181 0.000 0.692 165 V HN 0.750 nan 8.190 nan 0.000 0.468 166 E N 0.020 120.254 120.200 0.056 0.000 2.038 166 E HA -0.272 4.013 4.350 -0.109 0.000 0.195 166 E C 1.891 178.397 176.600 -0.156 0.000 1.000 166 E CA 2.370 58.743 56.400 -0.044 0.000 0.803 166 E CB -0.342 29.323 29.700 -0.059 0.000 0.750 166 E HN 0.747 nan 8.360 nan 0.000 0.448 167 W N 0.464 121.687 121.300 -0.128 0.000 2.418 167 W HA -0.072 4.522 4.660 -0.109 0.000 0.292 167 W C 2.267 178.433 176.519 -0.587 0.000 1.213 167 W CA 0.450 57.573 57.345 -0.370 0.000 1.283 167 W CB -0.521 28.793 29.460 -0.243 0.000 1.119 167 W HN 0.234 nan 8.180 nan 0.000 0.542 168 L N 1.238 122.463 121.223 0.003 0.000 2.013 168 L HA -0.215 4.060 4.340 -0.109 0.000 0.212 168 L C 2.322 179.142 176.870 -0.084 0.000 1.073 168 L CA 1.967 56.828 54.840 0.034 0.000 0.753 168 L CB -0.940 41.171 42.059 0.087 0.000 0.890 168 L HN -0.046 nan 8.230 nan 0.000 0.432 169 R N -0.932 119.536 120.500 -0.053 0.000 2.091 169 R HA -0.161 4.114 4.340 -0.109 0.000 0.238 169 R C 2.349 178.666 176.300 0.029 0.000 1.136 169 R CA 1.817 57.954 56.100 0.062 0.000 0.959 169 R CB -0.295 30.109 30.300 0.174 0.000 0.856 169 R HN 0.455 nan 8.270 nan 0.000 0.437 170 R N -0.548 119.857 120.500 -0.157 0.000 2.070 170 R HA -0.153 4.122 4.340 -0.109 0.000 0.233 170 R C 2.180 178.431 176.300 -0.080 0.000 1.137 170 R CA 1.644 57.625 56.100 -0.199 0.000 0.945 170 R CB -0.498 29.538 30.300 -0.440 0.000 0.845 170 R HN 0.243 nan 8.270 nan 0.000 0.430 171 Y N 1.284 121.560 120.300 -0.040 0.000 2.165 171 Y HA -0.170 4.324 4.550 -0.094 0.000 0.286 171 Y C 2.301 177.917 175.900 -0.473 0.000 1.155 171 Y CA 0.747 58.722 58.100 -0.209 0.000 1.164 171 Y CB -0.877 37.427 38.460 -0.260 0.000 0.978 171 Y HN -0.001 nan 8.280 nan 0.000 0.513 172 L N -0.142 120.950 121.223 -0.218 0.000 2.012 172 L HA -0.250 4.025 4.340 -0.109 0.000 0.210 172 L C 2.571 179.363 176.870 -0.130 0.000 1.073 172 L CA 1.952 56.604 54.840 -0.314 0.000 0.748 172 L CB -0.532 41.263 42.059 -0.441 0.000 0.891 172 L HN 0.268 nan 8.230 nan 0.000 0.431 173 E N 0.193 120.410 120.200 0.028 0.000 2.047 173 E HA -0.224 4.061 4.350 -0.109 0.000 0.191 173 E C 1.913 178.497 176.600 -0.028 0.000 0.987 173 E CA 1.341 57.764 56.400 0.038 0.000 0.799 173 E CB 0.098 29.818 29.700 0.033 0.000 0.752 173 E HN 0.446 nan 8.360 nan 0.000 0.449 174 N N -0.083 118.601 118.700 -0.027 0.000 2.166 174 N HA -0.091 4.584 4.740 -0.109 0.000 0.186 174 N C 1.397 176.893 175.510 -0.023 0.000 1.019 174 N CA 1.352 54.419 53.050 0.029 0.000 0.856 174 N CB -0.330 38.248 38.487 0.151 0.000 0.993 174 N HN 0.221 nan 8.380 nan 0.000 0.426 175 G N 0.809 109.429 108.800 -0.300 0.000 3.523 175 G HA2 0.003 3.897 3.960 -0.109 0.000 0.270 175 G HA3 0.003 3.897 3.960 -0.109 0.000 0.270 175 G C 1.170 175.855 174.900 -0.359 0.000 1.134 175 G CA -0.236 44.533 45.100 -0.551 0.000 0.825 175 G HN 0.379 nan 8.290 nan 0.000 0.534 176 K N 0.514 120.806 120.400 -0.181 0.000 2.160 176 K HA -0.150 4.105 4.320 -0.109 0.000 0.206 176 K C 1.561 178.124 176.600 -0.061 0.000 1.047 176 K CA 1.538 57.765 56.287 -0.101 0.000 0.930 176 K CB -0.081 32.407 32.500 -0.020 0.000 0.720 176 K HN 0.158 nan 8.250 nan 0.000 0.450 177 E N 0.749 120.926 120.200 -0.038 0.000 2.204 177 E HA -0.134 4.150 4.350 -0.109 0.000 0.195 177 E C 1.935 178.529 176.600 -0.012 0.000 0.990 177 E CA 2.044 58.442 56.400 -0.004 0.000 0.821 177 E CB -0.164 29.548 29.700 0.020 0.000 0.750 177 E HN 0.751 nan 8.360 nan 0.000 0.477 178 T N -2.547 111.981 114.554 -0.043 0.000 3.114 178 T HA 0.153 4.438 4.350 -0.109 0.000 0.240 178 T C 1.900 176.530 174.700 -0.116 0.000 0.983 178 T CA -0.229 61.832 62.100 -0.066 0.000 1.151 178 T CB -0.538 68.322 68.868 -0.013 0.000 0.974 178 T HN 0.004 nan 8.240 nan 0.000 0.442 179 L N 1.048 122.167 121.223 -0.173 0.000 2.187 179 L HA -0.040 4.235 4.340 -0.109 0.000 0.213 179 L C 2.481 179.349 176.870 -0.004 0.000 1.100 179 L CA 1.424 56.179 54.840 -0.141 0.000 0.765 179 L CB -0.603 41.224 42.059 -0.386 0.000 0.904 179 L HN 0.410 nan 8.230 nan 0.000 0.437 180 Q N -0.755 119.036 119.800 -0.015 0.000 2.219 180 Q HA 0.139 4.414 4.340 -0.109 0.000 0.209 180 Q C 0.373 176.451 176.000 0.129 0.000 0.854 180 Q CA -0.145 55.708 55.803 0.083 0.000 0.960 180 Q CB 0.780 29.547 28.738 0.050 0.000 1.116 180 Q HN 0.292 nan 8.270 nan 0.000 0.500 181 R N 2.182 122.748 120.500 0.110 0.000 2.265 181 R HA 0.183 4.458 4.340 -0.109 0.000 0.319 181 R C -0.450 175.981 176.300 0.218 0.000 1.006 181 R CA 0.039 56.213 56.100 0.124 0.000 0.880 181 R CB 0.855 31.195 30.300 0.066 0.000 1.077 181 R HN -0.018 nan 8.270 nan 0.000 0.454 182 T N 0.559 115.250 114.554 0.228 0.000 2.806 182 T HA 0.258 4.543 4.350 -0.109 0.000 0.290 182 T C -0.449 174.425 174.700 0.290 0.000 0.966 182 T CA -0.942 61.345 62.100 0.312 0.000 1.060 182 T CB 1.317 70.333 68.868 0.246 0.000 0.927 182 T HN 0.391 nan 8.240 nan 0.000 0.485 183 D N 2.658 123.281 120.400 0.372 0.000 2.454 183 D HA 0.494 5.069 4.640 -0.109 0.000 0.225 183 D C 0.335 176.780 176.300 0.243 0.000 1.081 183 D CA -0.234 53.928 54.000 0.271 0.000 0.864 183 D CB 1.153 42.107 40.800 0.256 0.000 1.040 183 D HN 0.905 nan 8.370 nan 0.000 0.517 184 A N 4.158 127.080 122.820 0.172 0.000 2.483 184 A HA 0.348 4.603 4.320 -0.109 0.000 0.238 184 A C -2.053 175.538 177.584 0.011 0.000 1.070 184 A CA -0.831 51.249 52.037 0.072 0.000 0.770 184 A CB -0.168 18.890 19.000 0.097 0.000 1.008 184 A HN 0.306 nan 8.150 nan 0.000 0.497 185 P HA 0.128 nan 4.420 nan 0.000 0.268 185 P C -0.973 176.375 177.300 0.081 0.000 1.204 185 P CA 0.091 63.205 63.100 0.023 0.000 0.768 185 P CB 0.412 31.995 31.700 -0.195 0.000 0.842 186 K N 1.911 122.403 120.400 0.153 0.000 2.284 186 K HA 0.312 4.567 4.320 -0.109 0.000 0.287 186 K C 0.578 177.297 176.600 0.198 0.000 1.081 186 K CA -0.331 56.043 56.287 0.144 0.000 0.910 186 K CB 0.186 32.766 32.500 0.133 0.000 1.088 186 K HN 0.470 nan 8.250 nan 0.000 0.478 187 T N 0.554 115.208 114.554 0.167 0.000 2.859 187 T HA 0.436 4.721 4.350 -0.109 0.000 0.281 187 T C -0.320 174.543 174.700 0.272 0.000 1.005 187 T CA -0.841 61.371 62.100 0.185 0.000 1.025 187 T CB 1.263 70.179 68.868 0.080 0.000 0.977 187 T HN 0.779 nan 8.240 nan 0.000 0.458 188 H N 1.228 120.409 119.070 0.185 0.000 2.948 188 H HA 0.571 5.061 4.556 -0.110 0.000 0.315 188 H C -1.961 173.551 175.328 0.307 0.000 1.360 188 H CA -1.314 54.847 56.048 0.188 0.000 1.125 188 H CB 1.703 31.537 29.762 0.121 0.000 1.844 188 H HN 0.754 nan 8.280 nan 0.000 0.529 189 M N 2.220 122.023 119.600 0.339 0.000 2.393 189 M HA 0.371 4.785 4.480 -0.109 0.000 0.316 189 M C -0.873 175.730 176.300 0.505 0.000 1.087 189 M CA -0.482 55.049 55.300 0.385 0.000 0.937 189 M CB 2.073 34.959 32.600 0.478 0.000 1.668 189 M HN 0.905 nan 8.290 nan 0.000 0.438 190 T N -0.283 114.517 114.554 0.410 0.000 2.950 190 T HA 0.516 4.800 4.350 -0.109 0.000 0.288 190 T C -1.003 173.747 174.700 0.082 0.000 1.035 190 T CA -0.639 61.664 62.100 0.339 0.000 1.028 190 T CB 1.568 70.644 68.868 0.346 0.000 1.109 190 T HN 0.770 nan 8.240 nan 0.000 0.514 191 H N 1.472 120.454 119.070 -0.146 0.000 2.689 191 H HA 0.405 4.896 4.556 -0.109 0.000 0.346 191 H C -1.534 173.689 175.328 -0.175 0.000 1.037 191 H CA -0.504 55.267 56.048 -0.461 0.000 1.234 191 H CB 1.369 30.507 29.762 -1.040 0.000 1.572 191 H HN 1.091 nan 8.280 nan 0.000 0.524 192 H N 2.620 121.389 119.070 -0.501 0.000 2.934 192 H HA 0.603 5.093 4.556 -0.109 0.000 0.340 192 H C -1.280 173.827 175.328 -0.369 0.000 1.008 192 H CA -0.617 55.253 56.048 -0.297 0.000 1.317 192 H CB 0.729 30.397 29.762 -0.156 0.000 1.670 192 H HN 0.662 nan 8.280 nan 0.000 0.516 193 A N 2.764 125.517 122.820 -0.111 0.000 2.520 193 A HA 0.349 4.603 4.320 -0.109 0.000 0.245 193 A C 1.316 178.894 177.584 -0.010 0.000 1.072 193 A CA 0.188 52.163 52.037 -0.103 0.000 0.761 193 A CB -0.184 18.805 19.000 -0.019 0.000 1.004 193 A HN 1.263 nan 8.150 nan 0.000 0.499 194 V N 0.637 120.517 119.914 -0.057 0.000 3.644 194 V HA 0.364 4.419 4.120 -0.109 0.000 0.267 194 V C 0.612 176.693 176.094 -0.022 0.000 1.277 194 V CA 1.159 63.455 62.300 -0.008 0.000 1.096 194 V CB -1.415 30.396 31.823 -0.019 0.000 0.828 194 V HN 1.437 nan 8.190 nan 0.000 0.446 195 S N -1.424 114.252 115.700 -0.040 0.000 2.724 195 S HA 0.395 4.800 4.470 -0.109 0.000 0.278 195 S C -0.174 174.371 174.600 -0.093 0.000 1.190 195 S CA 0.125 58.302 58.200 -0.038 0.000 0.860 195 S CB 1.085 64.288 63.200 0.004 0.000 1.206 195 S HN 0.035 nan 8.310 nan 0.000 0.507 196 D N 0.070 120.363 120.400 -0.178 0.000 2.348 196 D HA 0.118 4.693 4.640 -0.109 0.000 0.216 196 D C 0.800 176.778 176.300 -0.536 0.000 0.970 196 D CA 1.078 54.847 54.000 -0.385 0.000 0.889 196 D CB -0.124 40.333 40.800 -0.571 0.000 0.912 196 D HN 0.577 nan 8.370 nan 0.000 0.524 197 H N -1.006 118.052 119.070 -0.019 0.000 3.170 197 H HA 0.341 4.832 4.556 -0.109 0.000 0.264 197 H C -0.017 175.284 175.328 -0.045 0.000 1.113 197 H CA 0.057 56.092 56.048 -0.022 0.000 1.194 197 H CB 1.403 31.154 29.762 -0.018 0.000 1.553 197 H HN 0.052 nan 8.280 nan 0.000 0.538 198 E N 0.436 120.639 120.200 0.005 0.000 2.367 198 E HA 0.709 4.993 4.350 -0.109 0.000 0.273 198 E C -1.082 175.418 176.600 -0.166 0.000 0.903 198 E CA -0.713 55.642 56.400 -0.076 0.000 0.764 198 E CB 3.001 32.659 29.700 -0.071 0.000 1.252 198 E HN 0.281 nan 8.360 nan 0.000 0.446 199 A N 1.038 123.686 122.820 -0.286 0.000 2.515 199 A HA 0.785 5.040 4.320 -0.109 0.000 0.296 199 A C -0.930 176.283 177.584 -0.619 0.000 1.094 199 A CA -0.725 51.013 52.037 -0.498 0.000 0.718 199 A CB 1.783 20.385 19.000 -0.664 0.000 1.307 199 A HN 0.442 nan 8.150 nan 0.000 0.408 200 T N 2.059 116.106 114.554 -0.846 0.000 2.794 200 T HA 0.556 4.841 4.350 -0.109 0.000 0.280 200 T C -0.402 173.802 174.700 -0.826 0.000 0.987 200 T CA -0.116 61.483 62.100 -0.836 0.000 0.993 200 T CB 0.332 68.576 68.868 -1.041 0.000 0.939 200 T HN 0.421 nan 8.240 nan 0.000 0.449 201 L N 3.588 124.422 121.223 -0.648 0.000 2.282 201 L HA 0.613 4.888 4.340 -0.109 0.000 0.288 201 L C 0.374 177.163 176.870 -0.136 0.000 1.033 201 L CA -0.820 53.757 54.840 -0.438 0.000 0.807 201 L CB 1.269 43.015 42.059 -0.522 0.000 1.209 201 L HN 0.413 nan 8.230 nan 0.000 0.423 202 R N 2.611 123.123 120.500 0.019 0.000 2.439 202 R HA 0.430 4.705 4.340 -0.109 0.000 0.310 202 R C -1.289 175.103 176.300 0.152 0.000 0.955 202 R CA -0.416 55.707 56.100 0.038 0.000 0.853 202 R CB 1.665 31.799 30.300 -0.276 0.000 1.171 202 R HN 0.746 nan 8.270 nan 0.000 0.449 203 c N 6.644 125.335 118.600 0.153 0.000 2.255 203 c HA 0.555 5.060 4.570 -0.109 0.000 0.326 203 c C -1.028 173.026 174.090 -0.060 0.000 1.258 203 c CA -0.632 55.698 56.329 0.002 0.000 1.676 203 c CB -0.609 41.703 42.510 -0.329 0.000 2.314 203 c HN 0.895 nan 8.230 nan 0.000 0.509 204 W N 4.463 125.682 121.300 -0.135 0.000 2.520 204 W HA 0.615 5.207 4.660 -0.113 0.000 0.323 204 W C -0.024 176.495 176.519 -0.000 0.000 1.062 204 W CA -0.387 56.917 57.345 -0.067 0.000 1.215 204 W CB 1.556 30.802 29.460 -0.356 0.000 1.340 204 W HN 0.917 nan 8.180 nan 0.000 0.516 205 A N 4.913 127.942 122.820 0.349 0.000 2.291 205 A HA 0.866 5.120 4.320 -0.109 0.000 0.311 205 A C -1.273 176.647 177.584 0.559 0.000 1.224 205 A CA -0.541 51.674 52.037 0.297 0.000 0.821 205 A CB 0.469 19.474 19.000 0.008 0.000 1.172 205 A HN 0.696 nan 8.150 nan 0.000 0.494 206 L N 1.212 122.729 121.223 0.490 0.000 2.333 206 L HA 0.619 4.894 4.340 -0.109 0.000 0.263 206 L C 1.018 178.083 176.870 0.325 0.000 1.014 206 L CA -0.815 54.271 54.840 0.409 0.000 0.820 206 L CB 1.969 44.209 42.059 0.301 0.000 1.352 206 L HN 0.843 nan 8.230 nan 0.000 0.421 207 S N 1.008 116.791 115.700 0.138 0.000 3.635 207 S HA -0.205 4.200 4.470 -0.109 0.000 0.328 207 S C -0.243 174.441 174.600 0.140 0.000 1.135 207 S CA 0.748 58.993 58.200 0.074 0.000 0.942 207 S CB -1.201 62.052 63.200 0.089 0.000 0.930 207 S HN 0.502 nan 8.310 nan 0.000 0.512 208 F N -0.275 119.749 119.950 0.124 0.000 2.403 208 F HA 0.822 5.291 4.527 -0.097 0.000 0.326 208 F C -0.480 175.529 175.800 0.349 0.000 1.081 208 F CA -1.280 56.769 58.000 0.082 0.000 1.041 208 F CB 0.619 39.476 39.000 -0.238 0.000 1.234 208 F HN 0.142 nan 8.300 nan 0.000 0.503 209 Y N 2.615 123.178 120.300 0.437 0.000 2.480 209 Y HA 0.446 4.926 4.550 -0.117 0.000 0.329 209 Y C -2.894 173.309 175.900 0.505 0.000 1.127 209 Y CA -2.278 56.101 58.100 0.465 0.000 1.037 209 Y CB 2.255 40.898 38.460 0.305 0.000 1.320 209 Y HN 0.523 nan 8.280 nan 0.000 0.446 210 P HA 0.194 nan 4.420 nan 0.000 0.286 210 P C -0.055 177.194 177.300 -0.084 0.000 1.293 210 P CA 0.500 63.171 63.100 -0.714 0.000 0.770 210 P CB 0.854 32.185 31.700 -0.616 0.000 1.206 211 A N -0.915 121.636 122.820 -0.448 0.000 1.969 211 A HA -0.122 4.133 4.320 -0.109 0.000 0.218 211 A C 1.152 178.715 177.584 -0.036 0.000 1.169 211 A CA 1.125 52.830 52.037 -0.554 0.000 0.635 211 A CB -1.192 17.068 19.000 -1.233 0.000 0.810 211 A HN 0.604 nan 8.150 nan 0.000 0.445 212 E N -0.224 119.905 120.200 -0.119 0.000 2.480 212 E HA 0.377 4.662 4.350 -0.109 0.000 0.258 212 E C -0.527 176.058 176.600 -0.024 0.000 0.984 212 E CA 0.504 56.847 56.400 -0.096 0.000 0.930 212 E CB 0.006 29.608 29.700 -0.164 0.000 0.936 212 E HN 0.409 nan 8.360 nan 0.000 0.466 213 I N 2.727 123.269 120.570 -0.046 0.000 2.947 213 I HA 0.300 4.405 4.170 -0.109 0.000 0.301 213 I C -1.427 174.628 176.117 -0.103 0.000 1.453 213 I CA -0.355 60.893 61.300 -0.087 0.000 0.984 213 I CB 2.225 40.044 38.000 -0.301 0.000 1.333 213 I HN 0.483 nan 8.210 nan 0.000 0.475 214 T N 6.435 120.925 114.554 -0.107 0.000 2.809 214 T HA 0.602 4.887 4.350 -0.109 0.000 0.284 214 T C -0.829 173.808 174.700 -0.105 0.000 0.992 214 T CA -0.420 61.626 62.100 -0.090 0.000 0.957 214 T CB 1.169 69.998 68.868 -0.066 0.000 0.942 214 T HN 0.278 nan 8.240 nan 0.000 0.439 215 L N 3.815 124.974 121.223 -0.108 0.000 2.381 215 L HA 0.759 5.034 4.340 -0.109 0.000 0.274 215 L C 0.094 176.894 176.870 -0.117 0.000 0.988 215 L CA -0.677 54.081 54.840 -0.136 0.000 0.824 215 L CB 2.077 44.043 42.059 -0.155 0.000 1.263 215 L HN 0.837 nan 8.230 nan 0.000 0.410 216 T N -2.142 112.333 114.554 -0.131 0.000 2.868 216 T HA 0.521 4.806 4.350 -0.109 0.000 0.306 216 T C -1.374 173.284 174.700 -0.070 0.000 1.224 216 T CA -0.776 61.292 62.100 -0.052 0.000 1.012 216 T CB 1.345 70.215 68.868 0.003 0.000 1.221 216 T HN 0.373 nan 8.240 nan 0.000 0.499 217 W N 0.863 122.239 121.300 0.127 0.000 2.551 217 W HA 0.624 5.219 4.660 -0.108 0.000 0.330 217 W C 0.248 176.870 176.519 0.171 0.000 1.063 217 W CA -0.574 56.880 57.345 0.182 0.000 1.222 217 W CB 1.785 31.340 29.460 0.158 0.000 1.349 217 W HN 0.647 nan 8.180 nan 0.000 0.536 218 Q N 2.303 122.417 119.800 0.524 0.000 2.377 218 Q HA 0.495 4.770 4.340 -0.109 0.000 0.271 218 Q C -0.753 175.383 176.000 0.226 0.000 1.077 218 Q CA -1.266 54.711 55.803 0.290 0.000 0.820 218 Q CB 2.896 31.746 28.738 0.187 0.000 1.347 218 Q HN 0.358 nan 8.270 nan 0.000 0.444 219 R N 1.758 122.271 120.500 0.023 0.000 2.393 219 R HA 0.144 4.419 4.340 -0.109 0.000 0.315 219 R C -1.018 175.188 176.300 -0.156 0.000 0.952 219 R CA -0.192 55.755 56.100 -0.256 0.000 0.842 219 R CB 0.666 30.697 30.300 -0.448 0.000 1.163 219 R HN 0.651 nan 8.270 nan 0.000 0.450 220 D N 3.525 123.837 120.400 -0.145 0.000 2.737 220 D HA -0.189 4.386 4.640 -0.109 0.000 0.233 220 D C 0.660 176.949 176.300 -0.019 0.000 1.155 220 D CA 1.949 55.910 54.000 -0.066 0.000 0.667 220 D CB -0.987 39.766 40.800 -0.078 0.000 1.060 220 D HN 1.075 nan 8.370 nan 0.000 0.427 221 G N -0.202 108.609 108.800 0.017 0.000 2.148 221 G HA2 -0.343 3.552 3.960 -0.109 0.000 0.254 221 G HA3 -0.343 3.552 3.960 -0.109 0.000 0.254 221 G C 0.067 174.961 174.900 -0.010 0.000 0.981 221 G CA 0.633 45.747 45.100 0.024 0.000 0.670 221 G HN 0.618 nan 8.290 nan 0.000 0.528 222 E N 0.224 120.418 120.200 -0.011 0.000 2.256 222 E HA 0.434 4.719 4.350 -0.109 0.000 0.267 222 E C -0.726 175.876 176.600 0.003 0.000 0.892 222 E CA -1.017 55.373 56.400 -0.017 0.000 0.775 222 E CB 0.977 30.668 29.700 -0.016 0.000 1.207 222 E HN 0.078 nan 8.360 nan 0.000 0.420 223 D N 2.404 122.802 120.400 -0.003 0.000 2.472 223 D HA -0.031 4.544 4.640 -0.109 0.000 0.237 223 D C -0.496 175.844 176.300 0.066 0.000 1.141 223 D CA 0.809 54.827 54.000 0.030 0.000 0.875 223 D CB 0.882 41.687 40.800 0.008 0.000 1.192 223 D HN 0.324 nan 8.370 nan 0.000 0.450 224 Q N 0.464 120.341 119.800 0.128 0.000 2.310 224 Q HA 0.338 4.613 4.340 -0.109 0.000 0.270 224 Q C 0.041 176.127 176.000 0.144 0.000 1.025 224 Q CA -0.522 55.361 55.803 0.132 0.000 0.772 224 Q CB 1.130 29.972 28.738 0.173 0.000 1.253 224 Q HN 0.484 nan 8.270 nan 0.000 0.450 225 T N -0.341 114.269 114.554 0.092 0.000 2.969 225 T HA 0.188 4.472 4.350 -0.109 0.000 0.250 225 T C 0.457 175.192 174.700 0.057 0.000 1.021 225 T CA -0.079 62.069 62.100 0.081 0.000 1.003 225 T CB 0.238 69.138 68.868 0.053 0.000 1.040 225 T HN 0.546 nan 8.240 nan 0.000 0.492 226 Q N 1.815 121.642 119.800 0.045 0.000 2.364 226 Q HA 0.142 4.417 4.340 -0.109 0.000 0.267 226 Q C -0.337 175.670 176.000 0.012 0.000 0.999 226 Q CA 0.249 56.067 55.803 0.025 0.000 0.886 226 Q CB 0.301 29.051 28.738 0.021 0.000 1.243 226 Q HN 0.348 nan 8.270 nan 0.000 0.415 227 D N 0.958 121.355 120.400 -0.005 0.000 2.870 227 D HA -0.137 4.438 4.640 -0.109 0.000 0.228 227 D C -0.828 175.441 176.300 -0.051 0.000 1.147 227 D CA 1.096 55.075 54.000 -0.035 0.000 0.757 227 D CB -1.387 39.378 40.800 -0.057 0.000 1.091 227 D HN 0.431 nan 8.370 nan 0.000 0.429 228 T N 0.466 115.020 114.554 -0.001 0.000 2.885 228 T HA 0.530 4.815 4.350 -0.109 0.000 0.285 228 T C -0.112 174.630 174.700 0.070 0.000 1.019 228 T CA -0.647 61.477 62.100 0.040 0.000 1.010 228 T CB 3.104 72.042 68.868 0.117 0.000 1.022 228 T HN 0.158 nan 8.240 nan 0.000 0.466 229 E N 2.177 122.453 120.200 0.126 0.000 2.293 229 E HA 0.705 4.989 4.350 -0.109 0.000 0.270 229 E C -1.282 175.377 176.600 0.100 0.000 0.879 229 E CA -0.853 55.618 56.400 0.119 0.000 0.756 229 E CB 1.236 31.050 29.700 0.190 0.000 1.208 229 E HN 0.626 nan 8.360 nan 0.000 0.428 230 L N 0.888 122.048 121.223 -0.106 0.000 2.194 230 L HA 0.873 5.148 4.340 -0.109 0.000 0.248 230 L C -1.000 175.480 176.870 -0.649 0.000 1.071 230 L CA -1.101 53.525 54.840 -0.358 0.000 0.901 230 L CB 1.388 43.326 42.059 -0.201 0.000 1.497 230 L HN 0.371 nan 8.230 nan 0.000 0.442 231 V N -2.532 116.881 119.914 -0.834 0.000 2.914 231 V HA 0.610 4.665 4.120 -0.109 0.000 0.314 231 V C -0.459 175.409 176.094 -0.376 0.000 1.084 231 V CA -0.722 61.185 62.300 -0.655 0.000 0.963 231 V CB 1.648 32.930 31.823 -0.902 0.000 1.025 231 V HN 0.801 nan 8.190 nan 0.000 0.432 232 E N 1.247 121.309 120.200 -0.231 0.000 2.398 232 E HA 0.198 4.483 4.350 -0.109 0.000 0.263 232 E C 0.273 176.817 176.600 -0.093 0.000 1.046 232 E CA 0.071 56.391 56.400 -0.134 0.000 0.908 232 E CB 0.638 30.283 29.700 -0.091 0.000 0.963 232 E HN 0.845 nan 8.360 nan 0.000 0.431 233 T N 3.617 118.152 114.554 -0.032 0.000 2.934 233 T HA 0.127 4.412 4.350 -0.109 0.000 0.306 233 T C 0.625 175.379 174.700 0.091 0.000 1.042 233 T CA 0.271 62.411 62.100 0.067 0.000 1.145 233 T CB 0.133 69.052 68.868 0.085 0.000 0.982 233 T HN 0.367 nan 8.240 nan 0.000 0.544 234 R N 2.664 123.262 120.500 0.163 0.000 2.725 234 R HA 0.570 4.845 4.340 -0.109 0.000 0.277 234 R C -3.330 173.089 176.300 0.198 0.000 0.987 234 R CA -2.479 53.715 56.100 0.156 0.000 0.901 234 R CB 1.414 31.764 30.300 0.083 0.000 1.207 234 R HN 0.273 nan 8.270 nan 0.000 0.463 235 P HA 0.089 nan 4.420 nan 0.000 0.280 235 P C 0.030 177.236 177.300 -0.157 0.000 1.244 235 P CA -0.151 62.840 63.100 -0.182 0.000 0.784 235 P CB 1.654 33.269 31.700 -0.142 0.000 0.913 236 A N 3.309 125.982 122.820 -0.246 0.000 1.968 236 A HA 0.238 4.493 4.320 -0.109 0.000 0.217 236 A C 1.694 179.207 177.584 -0.118 0.000 1.169 236 A CA 1.614 53.572 52.037 -0.132 0.000 0.638 236 A CB -1.299 17.620 19.000 -0.135 0.000 0.812 236 A HN 0.698 nan 8.150 nan 0.000 0.446 237 G N -0.327 108.371 108.800 -0.171 0.000 2.201 237 G HA2 -0.231 3.664 3.960 -0.109 0.000 0.212 237 G HA3 -0.231 3.664 3.960 -0.109 0.000 0.212 237 G C 0.249 175.080 174.900 -0.115 0.000 0.994 237 G CA 0.776 45.803 45.100 -0.122 0.000 0.644 237 G HN 0.829 nan 8.290 nan 0.000 0.508 238 D N -0.276 120.046 120.400 -0.131 0.000 2.462 238 D HA 0.455 5.030 4.640 -0.109 0.000 0.221 238 D C 1.641 177.868 176.300 -0.123 0.000 1.173 238 D CA 0.414 54.351 54.000 -0.104 0.000 0.831 238 D CB -0.220 40.533 40.800 -0.079 0.000 1.001 238 D HN 1.534 nan 8.370 nan 0.000 0.499 239 G N -0.042 108.649 108.800 -0.181 0.000 2.194 239 G HA2 -0.252 3.643 3.960 -0.109 0.000 0.236 239 G HA3 -0.252 3.643 3.960 -0.109 0.000 0.236 239 G C 0.526 175.285 174.900 -0.234 0.000 0.987 239 G CA 0.381 45.379 45.100 -0.171 0.000 0.635 239 G HN 0.804 nan 8.290 nan 0.000 0.520 240 T N -1.597 112.767 114.554 -0.316 0.000 2.922 240 T HA 0.825 5.110 4.350 -0.109 0.000 0.281 240 T C -0.185 174.054 174.700 -0.768 0.000 1.005 240 T CA -0.791 61.128 62.100 -0.302 0.000 0.982 240 T CB 2.153 70.949 68.868 -0.120 0.000 1.158 240 T HN 0.422 nan 8.240 nan 0.000 0.566 241 F N -0.349 119.328 119.950 -0.455 0.000 2.611 241 F HA 0.612 5.077 4.527 -0.103 0.000 0.324 241 F C 0.285 175.558 175.800 -0.879 0.000 1.061 241 F CA -0.992 56.606 58.000 -0.670 0.000 0.954 241 F CB 2.434 40.973 39.000 -0.767 0.000 1.301 241 F HN 0.549 nan 8.300 nan 0.000 0.482 242 Q N 1.234 120.949 119.800 -0.141 0.000 2.423 242 Q HA 0.633 4.907 4.340 -0.109 0.000 0.278 242 Q C -1.400 174.837 176.000 0.396 0.000 1.097 242 Q CA -1.270 54.666 55.803 0.222 0.000 0.809 242 Q CB 3.769 32.661 28.738 0.256 0.000 1.391 242 Q HN 0.525 nan 8.270 nan 0.000 0.428 243 K N 1.571 122.258 120.400 0.478 0.000 2.568 243 K HA 0.495 4.750 4.320 -0.109 0.000 0.273 243 K C -1.988 174.684 176.600 0.121 0.000 0.951 243 K CA -0.609 55.792 56.287 0.191 0.000 0.854 243 K CB 1.969 34.575 32.500 0.178 0.000 1.424 243 K HN 0.752 nan 8.250 nan 0.000 0.427 244 W N 1.610 122.806 121.300 -0.173 0.000 3.083 244 W HA 0.704 5.299 4.660 -0.109 0.000 0.333 244 W C -1.950 174.427 176.519 -0.238 0.000 1.217 244 W CA -0.968 56.153 57.345 -0.374 0.000 1.170 244 W CB 0.832 29.707 29.460 -0.976 0.000 1.437 244 W HN 0.314 nan 8.180 nan 0.000 0.557 245 V N 1.814 121.878 119.914 0.250 0.000 2.789 245 V HA 0.872 4.927 4.120 -0.109 0.000 0.311 245 V C -0.935 175.535 176.094 0.627 0.000 1.073 245 V CA -0.462 62.032 62.300 0.322 0.000 0.921 245 V CB 1.458 33.340 31.823 0.098 0.000 1.009 245 V HN 1.013 nan 8.190 nan 0.000 0.426 246 A N 4.706 127.897 122.820 0.617 0.000 2.413 246 A HA 0.956 5.210 4.320 -0.109 0.000 0.307 246 A C -1.315 176.291 177.584 0.037 0.000 1.087 246 A CA -0.505 51.752 52.037 0.367 0.000 0.750 246 A CB 2.150 21.235 19.000 0.141 0.000 1.296 246 A HN 1.599 nan 8.150 nan 0.000 0.423 247 V N 1.396 121.056 119.914 -0.424 0.000 2.925 247 V HA 0.646 4.701 4.120 -0.109 0.000 0.311 247 V C -1.212 174.535 176.094 -0.577 0.000 1.104 247 V CA -0.470 61.463 62.300 -0.612 0.000 0.954 247 V CB 2.237 33.389 31.823 -1.117 0.000 1.022 247 V HN 0.855 nan 8.190 nan 0.000 0.427 248 V N 6.279 125.934 119.914 -0.431 0.000 2.427 248 V HA 0.732 4.787 4.120 -0.109 0.000 0.286 248 V C -0.148 175.687 176.094 -0.432 0.000 1.034 248 V CA -0.069 61.992 62.300 -0.399 0.000 0.893 248 V CB 1.534 33.210 31.823 -0.245 0.000 0.982 248 V HN 0.988 nan 8.190 nan 0.000 0.452 249 V N 3.203 122.835 119.914 -0.471 0.000 3.007 249 V HA 0.748 4.803 4.120 -0.109 0.000 0.311 249 V C -2.996 172.958 176.094 -0.232 0.000 1.120 249 V CA -2.968 59.060 62.300 -0.452 0.000 0.980 249 V CB 2.293 33.578 31.823 -0.897 0.000 1.033 249 V HN 0.634 nan 8.190 nan 0.000 0.429 250 P HA 0.214 nan 4.420 nan 0.000 0.267 250 P C 0.034 177.324 177.300 -0.016 0.000 1.205 250 P CA 0.288 63.374 63.100 -0.024 0.000 0.765 250 P CB 0.453 32.171 31.700 0.030 0.000 0.828 251 S N 2.283 117.982 115.700 -0.001 0.000 2.537 251 S HA 0.362 4.767 4.470 -0.109 0.000 0.286 251 S C 1.389 176.028 174.600 0.064 0.000 1.299 251 S CA 0.354 58.571 58.200 0.027 0.000 1.067 251 S CB -0.338 62.877 63.200 0.025 0.000 0.864 251 S HN 0.953 nan 8.310 nan 0.000 0.494 252 G N 2.257 111.108 108.800 0.086 0.000 2.213 252 G HA2 -0.211 3.684 3.960 -0.109 0.000 0.236 252 G HA3 -0.211 3.684 3.960 -0.109 0.000 0.236 252 G C 0.573 175.541 174.900 0.115 0.000 0.991 252 G CA 0.152 45.310 45.100 0.097 0.000 0.629 252 G HN 0.631 nan 8.290 nan 0.000 0.517 253 Q N 0.104 119.977 119.800 0.122 0.000 2.198 253 Q HA 0.303 4.578 4.340 -0.109 0.000 0.209 253 Q C 1.733 177.897 176.000 0.273 0.000 0.848 253 Q CA 0.539 56.448 55.803 0.177 0.000 0.974 253 Q CB 0.520 29.373 28.738 0.192 0.000 1.115 253 Q HN 0.660 nan 8.270 nan 0.000 0.494 254 E N 0.890 121.218 120.200 0.214 0.000 2.160 254 E HA -0.232 4.053 4.350 -0.109 0.000 0.195 254 E C 1.551 178.384 176.600 0.389 0.000 0.991 254 E CA 1.324 57.871 56.400 0.244 0.000 0.810 254 E CB 0.061 29.885 29.700 0.206 0.000 0.742 254 E HN 0.329 nan 8.360 nan 0.000 0.466 255 Q N 0.188 120.176 119.800 0.313 0.000 2.291 255 Q HA -0.058 4.216 4.340 -0.109 0.000 0.206 255 Q C 1.634 177.756 176.000 0.203 0.000 0.976 255 Q CA 0.999 56.951 55.803 0.248 0.000 0.875 255 Q CB -0.217 28.619 28.738 0.163 0.000 0.927 255 Q HN 0.222 nan 8.270 nan 0.000 0.450 256 R N -0.565 120.043 120.500 0.180 0.000 2.189 256 R HA -0.023 4.252 4.340 -0.109 0.000 0.223 256 R C -0.107 176.144 176.300 -0.082 0.000 1.092 256 R CA 0.603 56.688 56.100 -0.024 0.000 0.989 256 R CB -0.019 30.133 30.300 -0.246 0.000 0.876 256 R HN 0.295 nan 8.270 nan 0.000 0.457 257 Y N 0.406 120.797 120.300 0.151 0.000 2.341 257 Y HA 0.220 4.704 4.550 -0.109 0.000 0.337 257 Y C 0.470 176.597 175.900 0.379 0.000 1.014 257 Y CA -0.765 57.470 58.100 0.225 0.000 1.111 257 Y CB 1.846 40.337 38.460 0.052 0.000 1.194 257 Y HN -0.116 nan 8.280 nan 0.000 0.462 258 T N -0.704 114.185 114.554 0.559 0.000 2.876 258 T HA 0.445 4.730 4.350 -0.109 0.000 0.289 258 T C -0.973 173.818 174.700 0.152 0.000 1.014 258 T CA -0.863 61.426 62.100 0.316 0.000 0.986 258 T CB 1.239 70.165 68.868 0.097 0.000 1.021 258 T HN 0.758 nan 8.240 nan 0.000 0.458 259 c N 4.091 122.504 118.600 -0.313 0.000 2.319 259 c HA 0.576 5.081 4.570 -0.109 0.000 0.335 259 c C -0.307 173.449 174.090 -0.556 0.000 1.274 259 c CA -0.349 55.566 56.329 -0.690 0.000 1.806 259 c CB -0.952 41.017 42.510 -0.902 0.000 2.329 259 c HN 0.981 nan 8.230 nan 0.000 0.524 260 H N 4.216 123.138 119.070 -0.247 0.000 2.489 260 H HA 0.554 5.045 4.556 -0.109 0.000 0.343 260 H C -0.854 174.384 175.328 -0.150 0.000 1.086 260 H CA -0.379 55.587 56.048 -0.137 0.000 1.198 260 H CB 1.856 31.571 29.762 -0.079 0.000 1.490 260 H HN 0.503 nan 8.280 nan 0.000 0.504 261 V N 3.707 123.604 119.914 -0.030 0.000 2.483 261 V HA 0.222 4.277 4.120 -0.109 0.000 0.297 261 V C -0.310 175.767 176.094 -0.029 0.000 1.027 261 V CA -0.812 61.448 62.300 -0.066 0.000 0.855 261 V CB 1.915 33.679 31.823 -0.097 0.000 0.995 261 V HN 0.724 nan 8.190 nan 0.000 0.424 262 Q N 3.876 123.654 119.800 -0.037 0.000 2.331 262 Q HA 0.605 4.880 4.340 -0.109 0.000 0.267 262 Q C -1.028 174.979 176.000 0.012 0.000 1.006 262 Q CA -0.498 55.297 55.803 -0.014 0.000 0.818 262 Q CB 2.286 31.007 28.738 -0.029 0.000 1.276 262 Q HN 0.825 nan 8.270 nan 0.000 0.450 263 H N 1.315 120.330 119.070 -0.090 0.000 3.085 263 H HA 0.041 4.530 4.556 -0.111 0.000 0.356 263 H C -0.040 175.264 175.328 -0.040 0.000 1.178 263 H CA -0.196 55.797 56.048 -0.092 0.000 1.214 263 H CB 1.991 31.678 29.762 -0.124 0.000 1.881 263 H HN 0.890 nan 8.280 nan 0.000 0.538 264 E N 2.488 122.423 120.200 -0.442 0.000 2.187 264 E HA -0.150 4.135 4.350 -0.109 0.000 0.199 264 E C 1.530 178.119 176.600 -0.019 0.000 1.004 264 E CA 1.652 57.913 56.400 -0.233 0.000 0.813 264 E CB -0.261 29.258 29.700 -0.302 0.000 0.736 264 E HN 0.787 nan 8.360 nan 0.000 0.468 265 G N 0.216 109.134 108.800 0.197 0.000 2.679 265 G HA2 -0.022 3.873 3.960 -0.109 0.000 0.212 265 G HA3 -0.022 3.873 3.960 -0.109 0.000 0.212 265 G C 0.453 175.461 174.900 0.180 0.000 1.137 265 G CA 0.018 45.286 45.100 0.281 0.000 0.787 265 G HN 0.089 nan 8.290 nan 0.000 0.534 266 L N 1.213 122.523 121.223 0.144 0.000 2.280 266 L HA 0.299 4.574 4.340 -0.109 0.000 0.287 266 L C -1.128 175.773 176.870 0.051 0.000 1.023 266 L CA -1.928 52.963 54.840 0.085 0.000 0.819 266 L CB 2.237 44.340 42.059 0.073 0.000 1.212 266 L HN -0.108 nan 8.230 nan 0.000 0.420 267 P HA -0.145 nan 4.420 nan 0.000 0.219 267 P C -0.028 177.286 177.300 0.023 0.000 1.146 267 P CA 1.185 64.304 63.100 0.030 0.000 0.808 267 P CB 0.304 32.022 31.700 0.030 0.000 0.779 268 K N -0.302 120.114 120.400 0.027 0.000 2.501 268 K HA 0.473 4.728 4.320 -0.109 0.000 0.252 268 K C -3.023 173.592 176.600 0.026 0.000 0.934 268 K CA -2.349 53.952 56.287 0.023 0.000 0.797 268 K CB 2.098 34.612 32.500 0.023 0.000 1.270 268 K HN -0.322 nan 8.250 nan 0.000 0.431 269 P HA -0.024 nan 4.420 nan 0.000 0.267 269 P C -0.998 176.320 177.300 0.030 0.000 1.200 269 P CA -0.412 62.706 63.100 0.030 0.000 0.772 269 P CB 0.342 32.067 31.700 0.042 0.000 0.855 270 L N 2.466 123.696 121.223 0.012 0.000 2.357 270 L HA 0.410 4.684 4.340 -0.109 0.000 0.273 270 L C 0.479 177.313 176.870 -0.060 0.000 1.080 270 L CA 0.621 55.453 54.840 -0.014 0.000 0.803 270 L CB 0.815 42.859 42.059 -0.025 0.000 1.174 270 L HN 0.302 nan 8.230 nan 0.000 0.443 271 T N 4.175 118.674 114.554 -0.092 0.000 2.847 271 T HA 0.617 4.902 4.350 -0.109 0.000 0.291 271 T C -0.577 174.026 174.700 -0.161 0.000 0.998 271 T CA -0.394 61.564 62.100 -0.236 0.000 0.967 271 T CB 0.833 69.603 68.868 -0.163 0.000 0.954 271 T HN 0.111 nan 8.240 nan 0.000 0.441 272 L N 3.665 124.773 121.223 -0.190 0.000 2.317 272 L HA 0.615 4.890 4.340 -0.109 0.000 0.281 272 L C 0.421 177.302 176.870 0.017 0.000 1.024 272 L CA -0.456 54.349 54.840 -0.057 0.000 0.810 272 L CB 1.189 43.229 42.059 -0.031 0.000 1.240 272 L HN 0.418 nan 8.230 nan 0.000 0.427 273 R N 1.939 122.491 120.500 0.087 0.000 2.599 273 R HA 0.263 4.538 4.340 -0.109 0.000 0.295 273 R C -1.165 175.274 176.300 0.233 0.000 0.963 273 R CA -0.646 55.555 56.100 0.168 0.000 0.883 273 R CB 1.927 32.289 30.300 0.103 0.000 1.171 273 R HN 0.656 nan 8.270 nan 0.000 0.450 274 W N 5.293 126.685 121.300 0.153 0.000 2.529 274 W HA 0.066 4.660 4.660 -0.110 0.000 0.319 274 W C -0.819 175.746 176.519 0.075 0.000 1.362 274 W CA 0.229 57.650 57.345 0.126 0.000 1.348 274 W CB 0.532 30.084 29.460 0.153 0.000 1.403 274 W HN 0.683 nan 8.180 nan 0.000 0.519 275 E N 0.000 119.879 120.200 -0.535 0.000 2.725 275 E HA 0.000 4.285 4.350 -0.109 0.000 0.291 275 E CA 0.000 56.148 56.400 -0.420 0.000 0.976 275 E CB 0.000 29.519 29.700 -0.302 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440