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 2emo_1_A DATA FIRST_RESID 6 DATA SEQUENCE ELFTGVVPIL VELDGDVNGH KFSVSGEGEG DATYGKLTLK FICTTGKLPV DATA SEQUENCE PWPTLVTTLX XXVQCFSRYP DHMKRHDFFK SAMPEGYVQE RTIFFKDDGN DATA SEQUENCE YKTRAEVKFE GDTLVNRIEL KGIDFKEDGN ILGHKLEYNY NSHNVYIMAD DATA SEQUENCE KQKNGIKANF KIRHNIEDGS VQLADHYQQN TPIGDGPVLL PDNHYLSTQS DATA SEQUENCE ALSKDPNEKR DHMVLLEFVT AAGI 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.575 176.600 -0.042 0.000 1.382 6 E CA 0.000 56.404 56.400 0.007 0.000 0.976 6 E CB 0.000 29.744 29.700 0.073 0.000 0.812 7 L N 0.022 121.168 121.223 -0.129 0.000 2.129 7 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 7 L C 1.658 178.295 176.870 -0.389 0.000 1.087 7 L CA 1.896 56.502 54.840 -0.390 0.000 0.757 7 L CB -0.754 40.923 42.059 -0.637 0.000 0.896 7 L HN 0.791 nan 8.230 nan 0.000 0.434 8 F N -0.336 119.619 119.950 0.008 0.000 2.645 8 F HA 0.045 4.572 4.527 -0.000 0.000 0.300 8 F C 2.264 178.075 175.800 0.019 0.000 1.115 8 F CA 0.270 58.286 58.000 0.026 0.000 1.355 8 F CB -0.716 38.268 39.000 -0.026 0.000 1.026 8 F HN 0.077 nan 8.300 nan 0.000 0.536 9 T N -2.421 112.203 114.554 0.117 0.000 2.737 9 T HA 0.050 4.400 4.350 -0.000 0.000 0.265 9 T C 1.630 176.390 174.700 0.099 0.000 1.038 9 T CA 0.967 63.114 62.100 0.078 0.000 1.144 9 T CB -0.702 68.187 68.868 0.036 0.000 0.866 9 T HN 0.235 nan 8.240 nan 0.000 0.434 10 G N 0.950 109.804 108.800 0.091 0.000 2.574 10 G HA2 0.521 4.481 3.960 -0.000 0.000 0.248 10 G HA3 0.521 4.481 3.960 -0.000 0.000 0.248 10 G C -0.715 174.288 174.900 0.172 0.000 1.422 10 G CA -0.580 44.588 45.100 0.113 0.000 1.051 10 G HN 0.369 nan 8.290 nan 0.000 0.560 11 V N -0.492 119.519 119.914 0.160 0.000 2.539 11 V HA 0.469 4.588 4.120 -0.000 0.000 0.292 11 V C -0.059 176.148 176.094 0.189 0.000 1.045 11 V CA -0.549 61.870 62.300 0.199 0.000 0.945 11 V CB 1.475 33.384 31.823 0.144 0.000 0.993 11 V HN 0.342 nan 8.190 nan 0.000 0.464 12 V N 6.256 126.341 119.914 0.284 0.000 2.513 12 V HA 0.464 4.584 4.120 -0.000 0.000 0.299 12 V C -2.213 174.017 176.094 0.225 0.000 1.035 12 V CA -1.787 60.688 62.300 0.293 0.000 0.889 12 V CB 2.443 34.531 31.823 0.441 0.000 0.988 12 V HN 0.783 nan 8.190 nan 0.000 0.440 13 P HA 0.495 nan 4.420 nan 0.000 0.278 13 P C -1.176 176.180 177.300 0.094 0.000 1.238 13 P CA -0.174 62.978 63.100 0.087 0.000 0.794 13 P CB 1.238 32.980 31.700 0.069 0.000 0.955 14 I N 2.194 122.771 120.570 0.010 0.000 2.569 14 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 14 I C -0.452 175.653 176.117 -0.021 0.000 1.088 14 I CA -0.915 60.385 61.300 -0.001 0.000 1.047 14 I CB 2.432 40.366 38.000 -0.111 0.000 1.237 14 I HN 0.131 nan 8.210 nan 0.000 0.421 15 L N 6.196 127.427 121.223 0.013 0.000 2.354 15 L HA 0.742 5.082 4.340 -0.000 0.000 0.269 15 L C -1.166 175.742 176.870 0.063 0.000 1.005 15 L CA -0.823 54.028 54.840 0.018 0.000 0.819 15 L CB 2.427 44.499 42.059 0.022 0.000 1.311 15 L HN 0.362 nan 8.230 nan 0.000 0.423 16 V N 3.379 123.354 119.914 0.103 0.000 2.569 16 V HA 0.416 4.535 4.120 -0.000 0.000 0.301 16 V C -0.545 175.650 176.094 0.168 0.000 1.044 16 V CA -0.766 61.638 62.300 0.174 0.000 0.874 16 V CB 2.141 34.167 31.823 0.338 0.000 1.002 16 V HN 0.645 nan 8.190 nan 0.000 0.424 17 E N 4.491 124.763 120.200 0.119 0.000 2.114 17 E HA 0.515 4.865 4.350 -0.000 0.000 0.266 17 E C -1.446 175.201 176.600 0.079 0.000 0.896 17 E CA -0.364 56.092 56.400 0.093 0.000 0.750 17 E CB 2.322 32.056 29.700 0.056 0.000 1.121 17 E HN 0.592 nan 8.360 nan 0.000 0.413 18 L N 3.652 124.925 121.223 0.084 0.000 2.385 18 L HA 0.443 4.782 4.340 -0.000 0.000 0.273 18 L C -1.401 175.446 176.870 -0.037 0.000 0.990 18 L CA -0.697 54.166 54.840 0.039 0.000 0.821 18 L CB 1.560 43.668 42.059 0.082 0.000 1.279 18 L HN 0.250 nan 8.230 nan 0.000 0.412 19 D N 4.126 124.442 120.400 -0.140 0.000 2.425 19 D HA 0.609 5.249 4.640 -0.000 0.000 0.240 19 D C -0.160 175.821 176.300 -0.531 0.000 1.080 19 D CA -0.005 53.824 54.000 -0.286 0.000 0.836 19 D CB 2.154 42.846 40.800 -0.179 0.000 1.125 19 D HN 0.669 nan 8.370 nan 0.000 0.525 20 G N 0.645 108.727 108.800 -1.197 0.000 2.473 20 G HA2 0.562 4.522 3.960 -0.000 0.000 0.321 20 G HA3 0.562 4.522 3.960 -0.000 0.000 0.321 20 G C -1.306 172.875 174.900 -1.199 0.000 1.200 20 G CA -0.528 43.596 45.100 -1.626 0.000 0.963 20 G HN 0.317 nan 8.290 nan 0.000 0.483 21 D N -0.004 120.112 120.400 -0.473 0.000 2.613 21 D HA 0.373 5.013 4.640 -0.000 0.000 0.230 21 D C -1.500 174.811 176.300 0.018 0.000 1.365 21 D CA -0.167 53.755 54.000 -0.131 0.000 0.976 21 D CB 2.070 42.791 40.800 -0.132 0.000 1.415 21 D HN 0.193 nan 8.370 nan 0.000 0.589 22 V N 3.982 123.954 119.914 0.096 0.000 2.577 22 V HA 0.319 4.438 4.120 -0.000 0.000 0.303 22 V C 0.136 176.193 176.094 -0.062 0.000 1.042 22 V CA -0.849 61.490 62.300 0.066 0.000 0.872 22 V CB 1.576 33.408 31.823 0.015 0.000 0.998 22 V HN 0.675 nan 8.190 nan 0.000 0.423 23 N N 3.643 122.325 118.700 -0.031 0.000 2.721 23 N HA -0.214 4.525 4.740 -0.000 0.000 0.249 23 N C 1.187 176.495 175.510 -0.336 0.000 1.072 23 N CA 1.871 54.829 53.050 -0.153 0.000 0.710 23 N CB -1.087 37.304 38.487 -0.160 0.000 0.993 23 N HN 1.579 nan 8.380 nan 0.000 0.547 24 G N -2.009 106.687 108.800 -0.173 0.000 2.205 24 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.261 24 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.261 24 G C -0.226 174.659 174.900 -0.024 0.000 0.980 24 G CA 0.505 45.541 45.100 -0.106 0.000 0.632 24 G HN 0.675 nan 8.290 nan 0.000 0.533 25 H N 1.255 120.362 119.070 0.062 0.000 2.742 25 H HA 0.527 5.082 4.556 -0.000 0.000 0.302 25 H C 0.713 176.110 175.328 0.115 0.000 1.069 25 H CA -0.075 56.019 56.048 0.076 0.000 1.446 25 H CB 0.917 30.723 29.762 0.073 0.000 1.462 25 H HN 0.245 nan 8.280 nan 0.000 0.499 26 K N 2.847 123.361 120.400 0.192 0.000 2.154 26 K HA 0.434 4.754 4.320 -0.000 0.000 0.264 26 K C -0.322 176.400 176.600 0.204 0.000 1.008 26 K CA -0.243 56.099 56.287 0.091 0.000 0.937 26 K CB 0.614 33.129 32.500 0.025 0.000 1.002 26 K HN 0.550 nan 8.250 nan 0.000 0.469 27 F N -2.670 117.263 119.950 -0.028 0.000 2.746 27 F HA 0.554 5.081 4.527 -0.001 0.000 0.311 27 F C -1.183 174.594 175.800 -0.039 0.000 1.135 27 F CA -0.844 57.129 58.000 -0.045 0.000 0.954 27 F CB 1.282 40.228 39.000 -0.091 0.000 1.276 27 F HN 0.320 nan 8.300 nan 0.000 0.440 28 S N 1.501 117.340 115.700 0.231 0.000 2.548 28 S HA 0.816 5.286 4.470 -0.000 0.000 0.276 28 S C -2.066 172.678 174.600 0.240 0.000 1.129 28 S CA -0.571 57.711 58.200 0.137 0.000 0.931 28 S CB 1.948 65.176 63.200 0.046 0.000 1.068 28 S HN 0.782 nan 8.310 nan 0.000 0.480 29 V N 3.259 123.324 119.914 0.251 0.000 2.483 29 V HA 0.598 4.718 4.120 -0.000 0.000 0.297 29 V C -0.153 176.118 176.094 0.295 0.000 1.027 29 V CA -0.512 61.981 62.300 0.321 0.000 0.855 29 V CB 1.875 33.934 31.823 0.393 0.000 0.995 29 V HN 0.793 nan 8.190 nan 0.000 0.424 30 S N 3.491 119.360 115.700 0.282 0.000 2.451 30 S HA 0.813 5.283 4.470 -0.000 0.000 0.301 30 S C 0.087 174.834 174.600 0.245 0.000 1.116 30 S CA -0.114 58.217 58.200 0.219 0.000 1.093 30 S CB 1.132 64.408 63.200 0.127 0.000 1.017 30 S HN 1.036 nan 8.310 nan 0.000 0.482 31 G N 2.746 111.683 108.800 0.230 0.000 2.453 31 G HA2 0.728 4.688 3.960 -0.000 0.000 0.323 31 G HA3 0.728 4.688 3.960 -0.000 0.000 0.323 31 G C -1.785 173.017 174.900 -0.163 0.000 1.198 31 G CA -0.836 44.211 45.100 -0.088 0.000 0.959 31 G HN 0.654 nan 8.290 nan 0.000 0.482 32 E N -0.576 119.420 120.200 -0.339 0.000 2.363 32 E HA 0.755 5.105 4.350 -0.000 0.000 0.281 32 E C -0.075 176.374 176.600 -0.251 0.000 0.953 32 E CA -0.484 55.794 56.400 -0.204 0.000 0.778 32 E CB 1.556 31.183 29.700 -0.121 0.000 1.220 32 E HN 1.178 nan 8.360 nan 0.000 0.431 33 G N 0.812 109.505 108.800 -0.178 0.000 2.364 33 G HA2 0.494 4.453 3.960 -0.000 0.000 0.286 33 G HA3 0.494 4.453 3.960 -0.000 0.000 0.286 33 G C -1.504 173.317 174.900 -0.131 0.000 1.241 33 G CA -0.795 44.202 45.100 -0.173 0.000 0.887 33 G HN 0.483 nan 8.290 nan 0.000 0.484 34 E N -1.283 118.834 120.200 -0.138 0.000 2.359 34 E HA 0.625 4.975 4.350 -0.000 0.000 0.266 34 E C -0.754 175.745 176.600 -0.168 0.000 0.920 34 E CA -1.081 55.261 56.400 -0.096 0.000 0.788 34 E CB 2.724 32.403 29.700 -0.035 0.000 1.279 34 E HN 0.962 nan 8.360 nan 0.000 0.438 35 G N 1.083 109.820 108.800 -0.104 0.000 2.711 35 G HA2 0.277 4.237 3.960 -0.000 0.000 0.288 35 G HA3 0.277 4.237 3.960 -0.000 0.000 0.288 35 G C -1.613 173.486 174.900 0.332 0.000 1.451 35 G CA -0.536 44.501 45.100 -0.105 0.000 1.186 35 G HN 0.295 nan 8.290 nan 0.000 0.560 36 D N 2.034 122.636 120.400 0.336 0.000 2.359 36 D HA 0.527 5.167 4.640 -0.000 0.000 0.230 36 D C 1.248 177.817 176.300 0.448 0.000 1.118 36 D CA 0.084 54.348 54.000 0.441 0.000 0.844 36 D CB 1.851 42.959 40.800 0.515 0.000 1.059 36 D HN 0.386 nan 8.370 nan 0.000 0.493 37 A N 2.505 125.567 122.820 0.404 0.000 1.930 37 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 37 A C 2.008 179.599 177.584 0.012 0.000 1.175 37 A CA 1.170 53.314 52.037 0.179 0.000 0.627 37 A CB -0.333 18.646 19.000 -0.035 0.000 0.815 37 A HN 0.559 nan 8.150 nan 0.000 0.443 38 T N -1.011 113.462 114.554 -0.134 0.000 2.969 38 T HA -0.153 4.197 4.350 -0.000 0.000 0.271 38 T C 0.386 174.597 174.700 -0.815 0.000 1.127 38 T CA 1.719 63.471 62.100 -0.580 0.000 1.102 38 T CB -0.469 67.825 68.868 -0.957 0.000 0.855 38 T HN 0.725 nan 8.240 nan 0.000 0.536 39 Y N -1.588 118.783 120.300 0.119 0.000 2.767 39 Y HA 0.448 4.998 4.550 -0.000 0.000 0.254 39 Y C 1.540 177.529 175.900 0.149 0.000 1.133 39 Y CA -0.690 57.478 58.100 0.112 0.000 1.225 39 Y CB 0.075 38.614 38.460 0.132 0.000 1.312 39 Y HN 0.086 nan 8.280 nan 0.000 0.560 40 G N 1.455 110.391 108.800 0.226 0.000 2.212 40 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.267 40 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.267 40 G C 0.270 175.349 174.900 0.299 0.000 1.002 40 G CA 0.733 45.954 45.100 0.202 0.000 0.729 40 G HN 0.349 nan 8.290 nan 0.000 0.517 41 K N -0.113 120.503 120.400 0.360 0.000 2.213 41 K HA 0.721 5.041 4.320 -0.000 0.000 0.270 41 K C -0.319 176.318 176.600 0.062 0.000 1.002 41 K CA -0.804 55.623 56.287 0.234 0.000 0.868 41 K CB 0.678 33.400 32.500 0.370 0.000 1.093 41 K HN 0.181 nan 8.250 nan 0.000 0.454 42 L N 2.384 123.536 121.223 -0.117 0.000 2.341 42 L HA 0.527 4.867 4.340 -0.000 0.000 0.267 42 L C -0.920 175.819 176.870 -0.218 0.000 1.009 42 L CA -0.565 54.167 54.840 -0.180 0.000 0.819 42 L CB 2.631 44.587 42.059 -0.172 0.000 1.323 42 L HN 0.736 nan 8.230 nan 0.000 0.425 43 T N 3.270 117.701 114.554 -0.204 0.000 3.011 43 T HA 0.653 5.003 4.350 -0.000 0.000 0.303 43 T C -1.151 173.434 174.700 -0.191 0.000 0.997 43 T CA -0.596 61.395 62.100 -0.182 0.000 1.007 43 T CB 1.496 70.274 68.868 -0.150 0.000 1.017 43 T HN 0.095 nan 8.240 nan 0.000 0.443 44 L N 2.118 123.225 121.223 -0.193 0.000 2.472 44 L HA 0.643 4.982 4.340 -0.000 0.000 0.260 44 L C -0.581 176.012 176.870 -0.460 0.000 0.963 44 L CA -0.884 53.748 54.840 -0.348 0.000 0.829 44 L CB 2.251 44.062 42.059 -0.413 0.000 1.348 44 L HN 0.518 nan 8.230 nan 0.000 0.408 45 K N 1.830 121.880 120.400 -0.582 0.000 2.244 45 K HA 0.643 4.962 4.320 -0.000 0.000 0.260 45 K C -1.618 174.544 176.600 -0.730 0.000 0.951 45 K CA -0.399 55.613 56.287 -0.457 0.000 0.826 45 K CB 1.420 33.772 32.500 -0.247 0.000 1.108 45 K HN 0.325 nan 8.250 nan 0.000 0.433 46 F N 4.316 124.241 119.950 -0.043 0.000 2.477 46 F HA 0.420 4.947 4.527 -0.000 0.000 0.335 46 F C 0.281 176.123 175.800 0.071 0.000 1.130 46 F CA -0.955 57.066 58.000 0.035 0.000 0.948 46 F CB 1.192 40.258 39.000 0.111 0.000 1.154 46 F HN 0.113 nan 8.300 nan 0.000 0.439 47 I N 2.566 123.317 120.570 0.302 0.000 2.336 47 I HA 0.112 4.281 4.170 -0.000 0.000 0.292 47 I C 0.069 176.450 176.117 0.439 0.000 0.991 47 I CA -0.822 60.663 61.300 0.309 0.000 1.227 47 I CB 1.291 39.386 38.000 0.159 0.000 1.366 47 I HN 0.637 nan 8.210 nan 0.000 0.466 48 C N 7.357 126.984 119.300 0.546 0.000 2.551 48 C HA 0.089 4.548 4.460 -0.000 0.000 0.369 48 C C 1.945 177.079 174.990 0.240 0.000 1.154 48 C CA -0.168 59.077 59.018 0.378 0.000 1.456 48 C CB -1.603 26.303 27.740 0.277 0.000 2.037 48 C HN 0.949 nan 8.230 nan 0.000 0.547 49 T N 1.297 115.976 114.554 0.208 0.000 2.897 49 T HA -0.169 4.181 4.350 -0.000 0.000 0.271 49 T C 1.476 176.241 174.700 0.108 0.000 1.084 49 T CA 1.962 64.146 62.100 0.140 0.000 1.123 49 T CB -0.497 68.443 68.868 0.120 0.000 0.865 49 T HN 0.857 nan 8.240 nan 0.000 0.496 50 T N -2.092 112.532 114.554 0.117 0.000 3.081 50 T HA 0.578 4.928 4.350 -0.000 0.000 0.250 50 T C 1.548 176.292 174.700 0.073 0.000 1.100 50 T CA 0.376 62.529 62.100 0.088 0.000 1.038 50 T CB 0.202 69.131 68.868 0.101 0.000 0.962 50 T HN 0.684 nan 8.240 nan 0.000 0.516 51 G N 1.231 110.081 108.800 0.083 0.000 1.676 51 G HA2 0.296 4.256 3.960 -0.000 0.000 0.199 51 G HA3 0.296 4.256 3.960 -0.000 0.000 0.199 51 G C -0.168 174.768 174.900 0.059 0.000 1.990 51 G CA -0.143 44.994 45.100 0.062 0.000 1.393 51 G HN 0.768 nan 8.290 nan 0.000 0.449 52 K N 0.168 120.575 120.400 0.013 0.000 2.389 52 K HA 0.820 5.140 4.320 -0.000 0.000 0.261 52 K C -0.158 176.373 176.600 -0.114 0.000 1.014 52 K CA -0.492 55.776 56.287 -0.033 0.000 0.920 52 K CB 1.172 33.635 32.500 -0.062 0.000 1.149 52 K HN 1.257 nan 8.250 nan 0.000 0.444 53 L N 4.262 125.365 121.223 -0.200 0.000 2.700 53 L HA 0.093 4.433 4.340 -0.000 0.000 0.276 53 L C -1.361 175.286 176.870 -0.372 0.000 1.200 53 L CA -1.057 53.497 54.840 -0.478 0.000 0.951 53 L CB 1.050 42.541 42.059 -0.946 0.000 1.226 53 L HN 0.569 nan 8.230 nan 0.000 0.489 54 P HA -0.097 nan 4.420 nan 0.000 0.216 54 P C -0.452 176.765 177.300 -0.138 0.000 1.150 54 P CA 1.026 64.008 63.100 -0.196 0.000 0.837 54 P CB -0.010 31.614 31.700 -0.127 0.000 0.786 55 V N -6.717 112.968 119.914 -0.381 0.000 2.815 55 V HA 0.626 4.746 4.120 -0.000 0.000 0.314 55 V C -2.897 172.948 176.094 -0.415 0.000 1.064 55 V CA -3.447 58.593 62.300 -0.433 0.000 0.952 55 V CB 1.287 32.819 31.823 -0.485 0.000 1.020 55 V HN -0.291 nan 8.190 nan 0.000 0.439 56 P HA 0.067 nan 4.420 nan 0.000 0.266 56 P C -0.095 177.104 177.300 -0.168 0.000 1.193 56 P CA 0.472 63.460 63.100 -0.187 0.000 0.770 56 P CB 0.318 31.921 31.700 -0.162 0.000 0.836 57 W N 3.916 125.233 121.300 0.028 0.000 2.333 57 W HA -0.134 4.526 4.660 -0.000 0.000 0.316 57 W C -0.577 175.944 176.519 0.003 0.000 1.215 57 W CA 1.652 59.018 57.345 0.034 0.000 1.278 57 W CB -2.387 27.181 29.460 0.179 0.000 1.154 57 W HN 0.557 nan 8.180 nan 0.000 0.486 58 P HA -0.196 nan 4.420 nan 0.000 0.216 58 P C 1.448 178.886 177.300 0.230 0.000 1.150 58 P CA 2.892 66.120 63.100 0.214 0.000 0.837 58 P CB -0.636 31.222 31.700 0.263 0.000 0.786 59 T N -3.415 111.155 114.554 0.026 0.000 3.118 59 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 59 T C 1.201 176.086 174.700 0.309 0.000 1.166 59 T CA 0.907 62.988 62.100 -0.032 0.000 1.073 59 T CB -0.984 67.645 68.868 -0.398 0.000 0.884 59 T HN 0.106 nan 8.240 nan 0.000 0.550 60 L N -0.212 121.146 121.223 0.225 0.000 3.016 60 L HA 0.318 4.658 4.340 -0.000 0.000 0.267 60 L C 1.970 178.921 176.870 0.136 0.000 1.182 60 L CA -0.182 54.782 54.840 0.207 0.000 0.997 60 L CB 0.454 42.518 42.059 0.009 0.000 1.354 60 L HN 0.055 nan 8.230 nan 0.000 0.569 61 V N 0.110 120.106 119.914 0.138 0.000 2.343 61 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 61 V C 2.727 178.858 176.094 0.063 0.000 1.051 61 V CA 2.682 64.971 62.300 -0.020 0.000 1.036 61 V CB -0.796 30.841 31.823 -0.311 0.000 0.654 61 V HN 0.698 nan 8.190 nan 0.000 0.451 62 T N -3.359 111.340 114.554 0.242 0.000 2.995 62 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 62 T C 1.712 176.552 174.700 0.234 0.000 1.091 62 T CA 1.775 64.031 62.100 0.260 0.000 1.128 62 T CB -0.438 68.618 68.868 0.313 0.000 0.891 62 T HN 0.444 nan 8.240 nan 0.000 0.492 63 T N 2.098 116.782 114.554 0.218 0.000 2.809 63 T HA 0.213 4.562 4.350 -0.000 0.000 0.260 63 T C 0.924 175.674 174.700 0.083 0.000 1.039 63 T CA 0.174 62.373 62.100 0.165 0.000 1.141 63 T CB -0.228 68.729 68.868 0.148 0.000 0.869 63 T HN 0.155 nan 8.240 nan 0.000 0.437 69 Q N 0.648 120.510 119.800 0.103 0.000 2.449 69 Q HA -0.184 4.156 4.340 -0.000 0.000 0.214 69 Q C 2.120 177.831 176.000 -0.481 0.000 0.986 69 Q CA 2.029 57.630 55.803 -0.336 0.000 0.893 69 Q CB -0.327 27.953 28.738 -0.762 0.000 0.940 69 Q HN 1.117 nan 8.270 nan 0.000 0.477 70 C N -1.564 117.687 119.300 -0.081 0.000 2.485 70 C HA 0.034 4.494 4.460 -0.000 0.000 0.283 70 C C 1.420 176.040 174.990 -0.616 0.000 1.478 70 C CA -0.359 58.541 59.018 -0.197 0.000 1.741 70 C CB -1.427 26.351 27.740 0.064 0.000 1.675 70 C HN 0.269 nan 8.230 nan 0.000 0.573 71 F N 2.139 121.973 119.950 -0.194 0.000 2.695 71 F HA 0.204 4.731 4.527 -0.000 0.000 0.303 71 F C 1.688 177.424 175.800 -0.107 0.000 1.091 71 F CA 0.110 58.026 58.000 -0.140 0.000 1.300 71 F CB -0.094 38.916 39.000 0.016 0.000 1.071 71 F HN 0.171 nan 8.300 nan 0.000 0.578 72 S N 0.750 116.437 115.700 -0.022 0.000 2.584 72 S HA 0.155 4.625 4.470 -0.000 0.000 0.270 72 S C 0.199 174.798 174.600 -0.000 0.000 1.346 72 S CA -0.848 57.334 58.200 -0.029 0.000 1.018 72 S CB 0.938 64.048 63.200 -0.149 0.000 0.899 72 S HN 0.342 nan 8.310 nan 0.000 0.542 73 R N 0.785 121.269 120.500 -0.025 0.000 2.202 73 R HA 0.255 4.594 4.340 -0.000 0.000 0.334 73 R C -1.777 174.482 176.300 -0.068 0.000 1.036 73 R CA -0.374 55.712 56.100 -0.024 0.000 0.878 73 R CB 0.156 30.440 30.300 -0.026 0.000 1.067 73 R HN 0.749 nan 8.270 nan 0.000 0.457 74 Y N 6.406 126.622 120.300 -0.139 0.000 2.417 74 Y HA 0.304 4.854 4.550 -0.001 0.000 0.336 74 Y C -1.782 174.024 175.900 -0.158 0.000 0.961 74 Y CA -2.174 55.833 58.100 -0.157 0.000 1.215 74 Y CB 1.421 39.796 38.460 -0.141 0.000 1.120 74 Y HN 0.630 nan 8.280 nan 0.000 0.499 75 P HA -0.137 nan 4.420 nan 0.000 0.269 75 P C 0.489 177.761 177.300 -0.046 0.000 1.200 75 P CA 0.450 63.511 63.100 -0.063 0.000 0.779 75 P CB 0.908 32.528 31.700 -0.133 0.000 0.841 76 D N 0.757 121.178 120.400 0.035 0.000 2.123 76 D HA -0.230 4.409 4.640 -0.000 0.000 0.196 76 D C 1.588 177.925 176.300 0.063 0.000 0.992 76 D CA 1.601 55.628 54.000 0.045 0.000 0.833 76 D CB -0.580 40.258 40.800 0.064 0.000 0.954 76 D HN 0.671 nan 8.370 nan 0.000 0.455 77 H N 0.450 119.531 119.070 0.018 0.000 2.423 77 H HA 0.048 4.604 4.556 -0.001 0.000 0.297 77 H C 1.777 177.146 175.328 0.068 0.000 1.075 77 H CA 0.554 56.619 56.048 0.028 0.000 1.342 77 H CB -0.526 29.252 29.762 0.026 0.000 1.395 77 H HN 0.149 nan 8.280 nan 0.000 0.530 78 M N 0.600 119.998 119.600 -0.336 0.000 2.556 78 M HA 0.043 4.523 4.480 -0.000 0.000 0.245 78 M C 1.916 178.260 176.300 0.074 0.000 1.128 78 M CA 0.200 55.483 55.300 -0.028 0.000 1.069 78 M CB 0.190 32.668 32.600 -0.203 0.000 1.469 78 M HN 0.088 nan 8.290 nan 0.000 0.494 79 K N 1.009 121.390 120.400 -0.033 0.000 2.293 79 K HA -0.198 4.121 4.320 -0.000 0.000 0.204 79 K C 1.806 178.311 176.600 -0.158 0.000 1.045 79 K CA 1.246 57.482 56.287 -0.086 0.000 0.933 79 K CB -0.136 32.328 32.500 -0.060 0.000 0.736 79 K HN 0.526 nan 8.250 nan 0.000 0.463 80 R N -0.389 119.984 120.500 -0.211 0.000 2.275 80 R HA -0.016 4.323 4.340 -0.000 0.000 0.199 80 R C 0.687 176.786 176.300 -0.335 0.000 0.989 80 R CA 0.861 56.791 56.100 -0.284 0.000 1.016 80 R CB -0.113 29.994 30.300 -0.322 0.000 0.918 80 R HN 0.318 nan 8.270 nan 0.000 0.473 81 H N 0.065 119.067 119.070 -0.113 0.000 2.505 81 H HA 0.146 4.701 4.556 -0.001 0.000 0.286 81 H C -0.545 174.681 175.328 -0.170 0.000 1.072 81 H CA -0.420 55.588 56.048 -0.066 0.000 1.141 81 H CB 0.389 30.106 29.762 -0.075 0.000 1.550 81 H HN 0.148 nan 8.280 nan 0.000 0.547 82 D N 1.144 121.332 120.400 -0.353 0.000 2.468 82 D HA -0.043 4.596 4.640 -0.000 0.000 0.218 82 D C 0.789 176.961 176.300 -0.213 0.000 1.155 82 D CA -0.501 53.086 54.000 -0.689 0.000 0.924 82 D CB -0.110 40.143 40.800 -0.911 0.000 1.029 82 D HN 0.148 nan 8.370 nan 0.000 0.515 83 F N 3.780 123.661 119.950 -0.114 0.000 2.206 83 F HA -0.092 4.434 4.527 -0.000 0.000 0.298 83 F C 1.259 176.948 175.800 -0.186 0.000 1.090 83 F CA 1.083 58.972 58.000 -0.184 0.000 1.323 83 F CB -0.202 38.622 39.000 -0.293 0.000 1.028 83 F HN 0.187 nan 8.300 nan 0.000 0.492 84 F N 1.272 120.952 119.950 -0.451 0.000 2.120 84 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 84 F C 2.254 177.932 175.800 -0.203 0.000 1.095 84 F CA 1.831 59.579 58.000 -0.419 0.000 1.249 84 F CB -1.084 37.817 39.000 -0.164 0.000 0.995 84 F HN -0.088 nan 8.300 nan 0.000 0.480 85 K N -0.541 119.829 120.400 -0.050 0.000 2.418 85 K HA 0.002 4.321 4.320 -0.000 0.000 0.195 85 K C 2.260 178.829 176.600 -0.052 0.000 1.035 85 K CA 0.730 57.003 56.287 -0.023 0.000 1.003 85 K CB -0.077 32.343 32.500 -0.135 0.000 0.793 85 K HN 0.123 nan 8.250 nan 0.000 0.494 86 S N 1.202 116.772 115.700 -0.216 0.000 2.357 86 S HA -0.102 4.367 4.470 -0.000 0.000 0.221 86 S C 2.143 176.620 174.600 -0.204 0.000 1.031 86 S CA 1.121 59.195 58.200 -0.210 0.000 0.982 86 S CB -0.136 62.899 63.200 -0.275 0.000 0.853 86 S HN 0.356 nan 8.310 nan 0.000 0.458 87 A N 2.075 124.664 122.820 -0.384 0.000 1.986 87 A HA 0.005 4.325 4.320 -0.000 0.000 0.220 87 A C 1.076 178.671 177.584 0.018 0.000 1.171 87 A CA 1.059 52.988 52.037 -0.180 0.000 0.640 87 A CB -0.636 18.324 19.000 -0.066 0.000 0.811 87 A HN 0.515 nan 8.150 nan 0.000 0.451 88 M N -0.147 119.499 119.600 0.077 0.000 2.248 88 M HA 0.152 4.631 4.480 -0.000 0.000 0.337 88 M C -1.619 174.755 176.300 0.124 0.000 1.121 88 M CA -2.193 53.209 55.300 0.170 0.000 1.155 88 M CB -0.415 32.383 32.600 0.330 0.000 1.514 88 M HN 0.093 nan 8.290 nan 0.000 0.452 89 P HA 0.185 nan 4.420 nan 0.000 0.263 89 P C 0.082 177.485 177.300 0.171 0.000 1.448 89 P CA 0.266 63.544 63.100 0.296 0.000 0.983 89 P CB 0.206 32.049 31.700 0.238 0.000 1.481 90 E N 0.305 120.561 120.200 0.094 0.000 2.418 90 E HA 0.201 4.551 4.350 -0.000 0.000 0.197 90 E C 1.202 177.824 176.600 0.036 0.000 1.026 90 E CA 0.596 57.033 56.400 0.062 0.000 0.862 90 E CB -0.260 29.473 29.700 0.055 0.000 0.799 90 E HN 0.333 nan 8.360 nan 0.000 0.518 91 G N 0.479 109.285 108.800 0.010 0.000 2.681 91 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 91 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 91 G C -0.942 173.982 174.900 0.040 0.000 1.353 91 G CA -0.305 44.731 45.100 -0.108 0.000 0.872 91 G HN 0.259 nan 8.290 nan 0.000 0.557 92 Y N -4.044 116.293 120.300 0.061 0.000 2.558 92 Y HA 0.688 5.238 4.550 -0.000 0.000 0.333 92 Y C -0.406 175.563 175.900 0.116 0.000 1.125 92 Y CA -1.486 56.680 58.100 0.109 0.000 1.039 92 Y CB 0.873 39.424 38.460 0.151 0.000 1.331 92 Y HN 0.795 nan 8.280 nan 0.000 0.456 93 V N 3.390 123.517 119.914 0.354 0.000 2.439 93 V HA 0.423 4.543 4.120 -0.000 0.000 0.282 93 V C -0.533 175.731 176.094 0.283 0.000 1.039 93 V CA -0.437 62.013 62.300 0.250 0.000 0.913 93 V CB 1.472 33.389 31.823 0.156 0.000 0.983 93 V HN 0.854 nan 8.190 nan 0.000 0.460 94 Q N 3.971 123.931 119.800 0.266 0.000 2.330 94 Q HA 0.478 4.818 4.340 -0.000 0.000 0.269 94 Q C -1.031 175.079 176.000 0.183 0.000 1.022 94 Q CA -0.561 55.390 55.803 0.247 0.000 0.796 94 Q CB 1.733 30.669 28.738 0.331 0.000 1.271 94 Q HN 0.783 nan 8.270 nan 0.000 0.450 95 E N 3.536 123.830 120.200 0.156 0.000 2.212 95 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 95 E C -0.959 175.732 176.600 0.153 0.000 0.902 95 E CA -0.812 55.668 56.400 0.133 0.000 0.779 95 E CB 2.354 32.118 29.700 0.105 0.000 1.172 95 E HN 0.421 nan 8.360 nan 0.000 0.409 96 R N 0.752 121.339 120.500 0.145 0.000 2.725 96 R HA 0.444 4.784 4.340 -0.000 0.000 0.277 96 R C -1.206 175.154 176.300 0.100 0.000 0.987 96 R CA -0.649 55.546 56.100 0.158 0.000 0.901 96 R CB 2.493 32.918 30.300 0.208 0.000 1.207 96 R HN 0.384 nan 8.270 nan 0.000 0.463 97 T N 3.605 118.215 114.554 0.094 0.000 2.833 97 T HA 0.476 4.825 4.350 -0.000 0.000 0.297 97 T C -0.161 174.420 174.700 -0.199 0.000 1.015 97 T CA -0.475 61.605 62.100 -0.032 0.000 0.963 97 T CB 0.532 69.454 68.868 0.091 0.000 0.955 97 T HN 0.300 nan 8.240 nan 0.000 0.449 98 I N 3.179 123.479 120.570 -0.450 0.000 2.377 98 I HA 0.503 4.673 4.170 -0.000 0.000 0.293 98 I C -0.923 174.649 176.117 -0.909 0.000 0.987 98 I CA -0.901 59.951 61.300 -0.746 0.000 1.185 98 I CB 1.364 38.809 38.000 -0.926 0.000 1.341 98 I HN 0.483 nan 8.210 nan 0.000 0.455 99 F N 5.647 125.348 119.950 -0.415 0.000 2.403 99 F HA 0.460 4.987 4.527 -0.000 0.000 0.355 99 F C -0.401 175.207 175.800 -0.319 0.000 1.119 99 F CA -0.479 57.379 58.000 -0.236 0.000 1.007 99 F CB 0.942 39.900 39.000 -0.070 0.000 1.194 99 F HN 0.184 nan 8.300 nan 0.000 0.443 100 F N 2.526 122.474 119.950 -0.004 0.000 2.405 100 F HA 0.306 4.832 4.527 -0.001 0.000 0.355 100 F C 0.546 176.363 175.800 0.028 0.000 1.121 100 F CA -1.200 56.805 58.000 0.008 0.000 1.112 100 F CB 1.156 40.153 39.000 -0.005 0.000 1.126 100 F HN 0.336 nan 8.300 nan 0.000 0.481 101 K N 4.381 124.905 120.400 0.206 0.000 2.473 101 K HA -0.101 4.219 4.320 -0.000 0.000 0.277 101 K C -0.185 176.469 176.600 0.090 0.000 1.052 101 K CA 0.208 56.567 56.287 0.119 0.000 1.114 101 K CB 0.019 32.572 32.500 0.088 0.000 0.869 101 K HN 0.724 nan 8.250 nan 0.000 0.481 102 D N 2.397 122.828 120.400 0.052 0.000 2.689 102 D HA -0.209 4.431 4.640 -0.000 0.000 0.237 102 D C -0.468 175.836 176.300 0.007 0.000 1.148 102 D CA 1.445 55.457 54.000 0.021 0.000 0.656 102 D CB -0.578 40.233 40.800 0.017 0.000 1.050 102 D HN 0.798 nan 8.370 nan 0.000 0.426 103 D N -2.179 118.213 120.400 -0.013 0.000 3.831 103 D HA 0.510 5.149 4.640 -0.000 0.000 0.327 103 D C 0.746 176.880 176.300 -0.276 0.000 1.505 103 D CA 0.334 54.280 54.000 -0.090 0.000 0.976 103 D CB 0.330 41.128 40.800 -0.003 0.000 1.421 103 D HN 0.085 nan 8.370 nan 0.000 0.624 104 G N -0.778 107.546 108.800 -0.794 0.000 2.574 104 G HA2 0.524 4.483 3.960 -0.000 0.000 0.248 104 G HA3 0.524 4.483 3.960 -0.000 0.000 0.248 104 G C -0.725 173.731 174.900 -0.739 0.000 1.422 104 G CA -0.249 44.065 45.100 -1.311 0.000 1.051 104 G HN 0.673 nan 8.290 nan 0.000 0.560 105 N N -2.609 115.751 118.700 -0.567 0.000 2.336 105 N HA 0.386 5.125 4.740 -0.000 0.000 0.290 105 N C -1.835 173.883 175.510 0.347 0.000 1.058 105 N CA -0.759 52.231 53.050 -0.099 0.000 0.865 105 N CB 1.759 40.017 38.487 -0.381 0.000 1.581 105 N HN 0.277 nan 8.380 nan 0.000 0.480 106 Y N 0.923 121.327 120.300 0.173 0.000 2.334 106 Y HA 0.522 5.072 4.550 -0.000 0.000 0.328 106 Y C 0.077 175.955 175.900 -0.035 0.000 1.130 106 Y CA -0.958 57.230 58.100 0.147 0.000 1.163 106 Y CB 1.531 40.092 38.460 0.169 0.000 1.207 106 Y HN 0.490 nan 8.280 nan 0.000 0.471 107 K N 1.728 122.226 120.400 0.162 0.000 2.471 107 K HA 0.519 4.838 4.320 -0.000 0.000 0.252 107 K C -1.001 175.637 176.600 0.063 0.000 0.938 107 K CA -0.665 55.663 56.287 0.069 0.000 0.796 107 K CB 2.124 34.649 32.500 0.041 0.000 1.161 107 K HN 0.738 nan 8.250 nan 0.000 0.425 108 T N -0.063 114.535 114.554 0.072 0.000 2.933 108 T HA 0.497 4.847 4.350 -0.000 0.000 0.305 108 T C -0.899 173.849 174.700 0.080 0.000 1.092 108 T CA -0.977 61.163 62.100 0.066 0.000 1.008 108 T CB 1.918 70.840 68.868 0.090 0.000 1.102 108 T HN 0.565 nan 8.240 nan 0.000 0.469 109 R N 1.508 122.046 120.500 0.065 0.000 2.599 109 R HA 0.800 5.139 4.340 -0.000 0.000 0.295 109 R C -1.213 175.135 176.300 0.080 0.000 0.963 109 R CA -0.638 55.508 56.100 0.077 0.000 0.883 109 R CB 1.665 31.999 30.300 0.057 0.000 1.171 109 R HN 1.024 nan 8.270 nan 0.000 0.450 110 A N 3.022 125.907 122.820 0.108 0.000 2.469 110 A HA 0.512 4.832 4.320 -0.000 0.000 0.299 110 A C -1.343 176.299 177.584 0.098 0.000 1.098 110 A CA -0.735 51.363 52.037 0.102 0.000 0.737 110 A CB 1.931 21.009 19.000 0.130 0.000 1.312 110 A HN 0.714 nan 8.150 nan 0.000 0.414 111 E N 1.041 121.278 120.200 0.061 0.000 2.186 111 E HA 0.397 4.747 4.350 -0.000 0.000 0.255 111 E C -1.405 175.181 176.600 -0.023 0.000 0.881 111 E CA -0.394 56.023 56.400 0.029 0.000 0.752 111 E CB 1.823 31.536 29.700 0.021 0.000 1.176 111 E HN 0.650 nan 8.360 nan 0.000 0.421 112 V N 3.010 122.856 119.914 -0.114 0.000 2.350 112 V HA 0.590 4.709 4.120 -0.000 0.000 0.285 112 V C -0.778 175.081 176.094 -0.392 0.000 1.014 112 V CA -0.376 61.780 62.300 -0.239 0.000 0.831 112 V CB 0.736 32.416 31.823 -0.238 0.000 1.000 112 V HN 0.566 nan 8.190 nan 0.000 0.433 113 K N 4.206 124.450 120.400 -0.259 0.000 2.495 113 K HA 0.564 4.884 4.320 -0.000 0.000 0.268 113 K C -1.347 175.110 176.600 -0.239 0.000 1.008 113 K CA -0.880 55.273 56.287 -0.224 0.000 0.882 113 K CB 1.743 34.190 32.500 -0.088 0.000 1.443 113 K HN 0.371 nan 8.250 nan 0.000 0.447 114 F N 1.977 121.897 119.950 -0.050 0.000 2.466 114 F HA 0.111 4.638 4.527 -0.001 0.000 0.363 114 F C 0.354 176.138 175.800 -0.026 0.000 1.109 114 F CA 0.113 58.088 58.000 -0.042 0.000 1.161 114 F CB 0.583 39.544 39.000 -0.066 0.000 1.117 114 F HN 0.436 nan 8.300 nan 0.000 0.539 115 E N 3.347 123.640 120.200 0.155 0.000 2.597 115 E HA 0.411 4.761 4.350 -0.000 0.000 0.235 115 E C 0.851 177.523 176.600 0.119 0.000 1.155 115 E CA 0.036 56.500 56.400 0.106 0.000 1.199 115 E CB 0.248 29.980 29.700 0.054 0.000 1.409 115 E HN 0.961 nan 8.360 nan 0.000 0.453 116 G N 2.789 111.668 108.800 0.132 0.000 3.110 116 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.238 116 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.238 116 G C 0.494 175.437 174.900 0.072 0.000 1.647 116 G CA 0.188 45.332 45.100 0.073 0.000 1.146 116 G HN 0.502 nan 8.290 nan 0.000 0.545 117 D N 0.141 120.594 120.400 0.088 0.000 2.479 117 D HA 0.186 4.826 4.640 -0.000 0.000 0.221 117 D C 0.763 177.202 176.300 0.232 0.000 1.104 117 D CA 1.366 55.401 54.000 0.059 0.000 0.849 117 D CB -0.009 40.794 40.800 0.005 0.000 1.072 117 D HN 0.515 nan 8.370 nan 0.000 0.502 118 T N 3.133 117.818 114.554 0.217 0.000 2.733 118 T HA 0.231 4.581 4.350 -0.000 0.000 0.294 118 T C 0.148 174.941 174.700 0.155 0.000 0.956 118 T CA -0.765 61.445 62.100 0.183 0.000 0.987 118 T CB 1.622 70.547 68.868 0.094 0.000 0.920 118 T HN 0.051 nan 8.240 nan 0.000 0.470 119 L N 5.657 126.920 121.223 0.067 0.000 2.534 119 L HA 0.244 4.583 4.340 -0.000 0.000 0.271 119 L C -0.549 176.285 176.870 -0.061 0.000 1.178 119 L CA 0.375 55.064 54.840 -0.250 0.000 0.907 119 L CB -0.161 41.817 42.059 -0.133 0.000 1.164 119 L HN 0.405 nan 8.230 nan 0.000 0.482 120 V N 6.230 126.089 119.914 -0.092 0.000 2.417 120 V HA 0.348 4.467 4.120 -0.000 0.000 0.291 120 V C 0.056 176.133 176.094 -0.029 0.000 1.024 120 V CA -0.834 61.452 62.300 -0.024 0.000 0.861 120 V CB 1.855 33.676 31.823 -0.004 0.000 0.985 120 V HN 0.837 nan 8.190 nan 0.000 0.436 121 N N 4.557 123.271 118.700 0.024 0.000 2.408 121 N HA 0.470 5.209 4.740 -0.000 0.000 0.280 121 N C -0.698 174.846 175.510 0.056 0.000 1.002 121 N CA -0.509 52.568 53.050 0.045 0.000 0.907 121 N CB 1.153 39.700 38.487 0.101 0.000 1.161 121 N HN 0.572 nan 8.380 nan 0.000 0.488 122 R N 3.775 124.301 120.500 0.044 0.000 2.422 122 R HA 0.503 4.842 4.340 -0.000 0.000 0.307 122 R C -0.554 175.773 176.300 0.044 0.000 1.004 122 R CA -0.534 55.591 56.100 0.042 0.000 0.882 122 R CB 0.841 31.157 30.300 0.027 0.000 1.164 122 R HN 0.571 nan 8.270 nan 0.000 0.489 123 I N -0.653 119.943 120.570 0.043 0.000 2.648 123 I HA 0.653 4.823 4.170 -0.000 0.000 0.304 123 I C 0.123 176.235 176.117 -0.009 0.000 1.009 123 I CA -1.073 60.247 61.300 0.033 0.000 1.114 123 I CB 1.982 40.012 38.000 0.049 0.000 1.293 123 I HN 0.479 nan 8.210 nan 0.000 0.449 124 E N 5.363 125.551 120.200 -0.019 0.000 2.220 124 E HA 0.601 4.950 4.350 -0.000 0.000 0.256 124 E C -1.618 174.939 176.600 -0.072 0.000 0.881 124 E CA -0.578 55.783 56.400 -0.064 0.000 0.766 124 E CB 1.962 31.636 29.700 -0.043 0.000 1.187 124 E HN 0.711 nan 8.360 nan 0.000 0.419 125 L N 2.124 123.263 121.223 -0.140 0.000 2.282 125 L HA 0.631 4.970 4.340 -0.000 0.000 0.288 125 L C -0.035 176.743 176.870 -0.154 0.000 1.033 125 L CA -0.636 54.119 54.840 -0.143 0.000 0.807 125 L CB 1.407 43.354 42.059 -0.186 0.000 1.209 125 L HN 0.546 nan 8.230 nan 0.000 0.423 126 K N 3.757 124.114 120.400 -0.071 0.000 2.259 126 K HA 0.781 5.100 4.320 -0.000 0.000 0.252 126 K C -0.977 175.672 176.600 0.081 0.000 0.936 126 K CA -0.597 55.681 56.287 -0.016 0.000 0.810 126 K CB 2.002 34.506 32.500 0.007 0.000 1.143 126 K HN 0.753 nan 8.250 nan 0.000 0.427 127 G N 3.692 112.584 108.800 0.153 0.000 2.719 127 G HA2 0.642 4.601 3.960 -0.000 0.000 0.298 127 G HA3 0.642 4.601 3.960 -0.000 0.000 0.298 127 G C -1.283 173.858 174.900 0.403 0.000 1.411 127 G CA -0.833 44.522 45.100 0.425 0.000 0.991 127 G HN 0.738 nan 8.290 nan 0.000 0.509 128 I N -1.640 119.177 120.570 0.412 0.000 3.004 128 I HA 0.767 4.937 4.170 -0.000 0.000 0.305 128 I C -0.445 175.591 176.117 -0.135 0.000 1.312 128 I CA -0.971 60.431 61.300 0.171 0.000 0.992 128 I CB 2.786 40.824 38.000 0.062 0.000 1.282 128 I HN 0.506 nan 8.210 nan 0.000 0.449 129 D N 0.972 121.290 120.400 -0.138 0.000 2.954 129 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 129 D C -0.451 175.629 176.300 -0.366 0.000 1.022 129 D CA 0.997 54.843 54.000 -0.256 0.000 1.003 129 D CB -1.359 39.257 40.800 -0.307 0.000 1.073 129 D HN 0.489 nan 8.370 nan 0.000 0.438 130 F N 2.219 122.163 119.950 -0.009 0.000 2.502 130 F HA 0.156 4.683 4.527 -0.000 0.000 0.371 130 F C 1.578 177.360 175.800 -0.030 0.000 1.083 130 F CA 0.148 58.127 58.000 -0.036 0.000 1.174 130 F CB 0.367 39.333 39.000 -0.056 0.000 1.096 130 F HN -0.398 nan 8.300 nan 0.000 0.545 131 K N 3.909 124.339 120.400 0.049 0.000 2.412 131 K HA 0.006 4.326 4.320 -0.000 0.000 0.281 131 K C 0.891 177.525 176.600 0.057 0.000 1.027 131 K CA -0.213 56.095 56.287 0.035 0.000 0.989 131 K CB 0.559 33.063 32.500 0.007 0.000 0.935 131 K HN 0.583 nan 8.250 nan 0.000 0.475 132 E N 2.665 122.896 120.200 0.051 0.000 2.301 132 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 132 E C -0.517 176.105 176.600 0.038 0.000 1.171 132 E CA 0.396 56.829 56.400 0.055 0.000 1.142 132 E CB -0.275 29.462 29.700 0.060 0.000 1.218 132 E HN 0.710 nan 8.360 nan 0.000 0.448 133 D N -1.769 118.648 120.400 0.028 0.000 2.430 133 D HA 0.114 4.754 4.640 -0.000 0.000 0.289 133 D C 0.811 177.119 176.300 0.014 0.000 1.215 133 D CA -0.100 53.912 54.000 0.020 0.000 0.838 133 D CB -0.356 40.454 40.800 0.016 0.000 1.290 133 D HN 0.111 nan 8.370 nan 0.000 0.521 134 G N 0.052 108.859 108.800 0.013 0.000 2.507 134 G HA2 0.178 4.137 3.960 -0.000 0.000 0.271 134 G HA3 0.178 4.137 3.960 -0.000 0.000 0.271 134 G C 0.765 175.652 174.900 -0.021 0.000 1.189 134 G CA -0.523 44.580 45.100 0.004 0.000 0.859 134 G HN -0.025 nan 8.290 nan 0.000 0.542 135 N N 0.424 119.108 118.700 -0.027 0.000 2.069 135 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 135 N C 2.140 177.565 175.510 -0.142 0.000 1.031 135 N CA 1.048 54.066 53.050 -0.054 0.000 0.852 135 N CB -0.181 38.291 38.487 -0.026 0.000 1.018 135 N HN 0.369 nan 8.380 nan 0.000 0.423 136 I N 2.007 122.466 120.570 -0.184 0.000 2.052 136 I HA -0.229 3.941 4.170 -0.000 0.000 0.235 136 I C 2.541 178.431 176.117 -0.379 0.000 1.046 136 I CA 0.963 62.049 61.300 -0.356 0.000 1.308 136 I CB -0.954 36.793 38.000 -0.423 0.000 1.031 136 I HN 0.102 nan 8.210 nan 0.000 0.395 137 L N -0.103 120.995 121.223 -0.207 0.000 1.989 137 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 137 L C 1.913 178.671 176.870 -0.185 0.000 1.071 137 L CA 1.828 56.563 54.840 -0.175 0.000 0.749 137 L CB -1.345 40.716 42.059 0.004 0.000 0.890 137 L HN 0.444 nan 8.230 nan 0.000 0.431 138 G N -1.515 107.238 108.800 -0.078 0.000 3.375 138 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.247 138 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.247 138 G C 0.154 175.080 174.900 0.044 0.000 1.343 138 G CA -0.331 44.790 45.100 0.035 0.000 1.368 138 G HN 0.583 nan 8.290 nan 0.000 0.549 139 H N -0.521 118.518 119.070 -0.052 0.000 2.315 139 H HA -0.150 4.406 4.556 -0.000 0.000 0.324 139 H C 0.918 176.240 175.328 -0.011 0.000 0.996 139 H CA 1.252 57.274 56.048 -0.043 0.000 1.090 139 H CB -0.687 29.052 29.762 -0.038 0.000 1.580 139 H HN 0.508 nan 8.280 nan 0.000 0.374 140 K N 0.276 120.674 120.400 -0.004 0.000 2.358 140 K HA 0.135 4.455 4.320 -0.000 0.000 0.197 140 K C 0.160 176.783 176.600 0.037 0.000 1.025 140 K CA -0.213 56.090 56.287 0.028 0.000 1.104 140 K CB 0.697 33.206 32.500 0.015 0.000 0.855 140 K HN -0.023 nan 8.250 nan 0.000 0.531 141 L N 1.891 123.130 121.223 0.025 0.000 2.326 141 L HA 0.189 4.529 4.340 -0.000 0.000 0.278 141 L C 0.289 177.228 176.870 0.115 0.000 1.092 141 L CA -0.064 54.814 54.840 0.063 0.000 0.810 141 L CB 0.823 42.896 42.059 0.023 0.000 1.153 141 L HN 0.012 nan 8.230 nan 0.000 0.439 142 E N 1.019 121.298 120.200 0.132 0.000 2.373 142 E HA 0.020 4.370 4.350 -0.000 0.000 0.263 142 E C -1.124 175.599 176.600 0.205 0.000 1.073 142 E CA -0.268 56.226 56.400 0.157 0.000 0.894 142 E CB 0.561 30.337 29.700 0.126 0.000 1.008 142 E HN 0.397 nan 8.360 nan 0.000 0.420 143 Y N 4.463 124.830 120.300 0.112 0.000 2.613 143 Y HA 0.123 4.673 4.550 -0.000 0.000 0.354 143 Y C -0.382 175.591 175.900 0.122 0.000 1.063 143 Y CA 0.161 58.332 58.100 0.120 0.000 1.384 143 Y CB -0.629 37.878 38.460 0.079 0.000 1.199 143 Y HN 0.635 nan 8.280 nan 0.000 0.517 144 N N 1.918 120.579 118.700 -0.065 0.000 3.386 144 N HA 0.330 5.069 4.740 -0.000 0.000 0.305 144 N C -2.399 173.230 175.510 0.199 0.000 1.380 144 N CA -0.902 52.155 53.050 0.012 0.000 0.832 144 N CB 1.077 39.616 38.487 0.086 0.000 1.714 144 N HN 0.189 nan 8.380 nan 0.000 0.419 145 Y N -1.176 119.126 120.300 0.003 0.000 2.713 145 Y HA 0.540 5.090 4.550 -0.000 0.000 0.335 145 Y C -1.345 174.587 175.900 0.054 0.000 1.222 145 Y CA -0.743 57.395 58.100 0.063 0.000 1.061 145 Y CB 1.541 40.038 38.460 0.062 0.000 1.314 145 Y HN 0.788 nan 8.280 nan 0.000 0.453 146 N N -0.489 118.148 118.700 -0.105 0.000 2.989 146 N HA 0.571 5.311 4.740 -0.000 0.000 0.338 146 N C -1.389 173.917 175.510 -0.341 0.000 1.369 146 N CA -0.588 52.364 53.050 -0.164 0.000 0.794 146 N CB 1.610 39.984 38.487 -0.188 0.000 1.359 146 N HN 0.462 nan 8.380 nan 0.000 0.609 147 S N -1.043 114.333 115.700 -0.541 0.000 2.638 147 S HA 0.621 5.091 4.470 -0.000 0.000 0.298 147 S C -0.988 172.917 174.600 -1.159 0.000 1.111 147 S CA -0.465 57.374 58.200 -0.602 0.000 1.027 147 S CB 1.048 64.109 63.200 -0.232 0.000 1.064 147 S HN 0.487 nan 8.310 nan 0.000 0.525 148 H N -0.011 119.045 119.070 -0.023 0.000 2.942 148 H HA 0.469 5.025 4.556 -0.001 0.000 0.316 148 H C -1.232 174.042 175.328 -0.090 0.000 1.323 148 H CA -0.952 55.074 56.048 -0.036 0.000 1.144 148 H CB 1.066 30.828 29.762 -0.000 0.000 1.866 148 H HN 0.522 nan 8.280 nan 0.000 0.545 149 N N 0.159 118.867 118.700 0.014 0.000 2.442 149 N HA 0.432 5.171 4.740 -0.000 0.000 0.274 149 N C -1.573 173.690 175.510 -0.411 0.000 1.002 149 N CA -0.513 52.369 53.050 -0.280 0.000 0.910 149 N CB 2.241 40.436 38.487 -0.487 0.000 1.244 149 N HN 0.112 nan 8.380 nan 0.000 0.492 150 V N 3.224 122.830 119.914 -0.514 0.000 2.333 150 V HA 0.257 4.377 4.120 -0.000 0.000 0.274 150 V C -0.697 175.133 176.094 -0.440 0.000 1.028 150 V CA -0.620 61.321 62.300 -0.598 0.000 0.851 150 V CB -0.574 30.686 31.823 -0.938 0.000 1.000 150 V HN 0.562 nan 8.190 nan 0.000 0.456 151 Y N 5.220 125.515 120.300 -0.009 0.000 2.316 151 Y HA 0.564 5.114 4.550 -0.000 0.000 0.331 151 Y C 0.268 176.162 175.900 -0.010 0.000 1.083 151 Y CA -0.726 57.385 58.100 0.019 0.000 1.206 151 Y CB 0.908 39.392 38.460 0.040 0.000 1.195 151 Y HN 0.378 nan 8.280 nan 0.000 0.497 152 I N 4.295 124.875 120.570 0.016 0.000 2.646 152 I HA 0.514 4.684 4.170 -0.000 0.000 0.299 152 I C -0.483 175.620 176.117 -0.023 0.000 1.036 152 I CA -1.847 59.429 61.300 -0.040 0.000 1.074 152 I CB 1.617 39.512 38.000 -0.175 0.000 1.258 152 I HN 0.618 nan 8.210 nan 0.000 0.430 153 M N 3.281 122.876 119.600 -0.009 0.000 2.271 153 M HA 0.521 5.000 4.480 -0.000 0.000 0.285 153 M C -0.410 175.868 176.300 -0.038 0.000 1.059 153 M CA -0.508 54.794 55.300 0.004 0.000 0.940 153 M CB 2.383 34.998 32.600 0.024 0.000 1.636 153 M HN 0.667 nan 8.290 nan 0.000 0.460 154 A N 2.170 124.977 122.820 -0.022 0.000 2.489 154 A HA 0.094 4.414 4.320 -0.000 0.000 0.289 154 A C -0.099 177.443 177.584 -0.070 0.000 1.216 154 A CA 0.041 52.037 52.037 -0.067 0.000 0.883 154 A CB -0.421 18.572 19.000 -0.012 0.000 1.110 154 A HN 0.748 nan 8.150 nan 0.000 0.523 155 D N 3.249 123.582 120.400 -0.111 0.000 2.348 155 D HA 0.046 4.686 4.640 -0.000 0.000 0.259 155 D C 0.995 177.250 176.300 -0.075 0.000 1.296 155 D CA 0.099 54.053 54.000 -0.077 0.000 0.931 155 D CB 0.541 41.294 40.800 -0.078 0.000 1.067 155 D HN 0.505 nan 8.370 nan 0.000 0.503 156 K N 2.639 123.014 120.400 -0.041 0.000 2.057 156 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 156 K C 1.915 178.501 176.600 -0.023 0.000 1.049 156 K CA 1.023 57.294 56.287 -0.028 0.000 0.931 156 K CB 0.011 32.505 32.500 -0.009 0.000 0.714 156 K HN 0.594 nan 8.250 nan 0.000 0.440 157 Q N 1.171 120.959 119.800 -0.019 0.000 2.049 157 Q HA -0.134 4.206 4.340 -0.000 0.000 0.198 157 Q C 1.879 177.869 176.000 -0.016 0.000 0.971 157 Q CA 2.076 57.872 55.803 -0.012 0.000 0.833 157 Q CB -0.558 28.176 28.738 -0.007 0.000 0.896 157 Q HN 0.134 nan 8.270 nan 0.000 0.434 158 K N 1.363 121.746 120.400 -0.028 0.000 2.555 158 K HA -0.043 4.277 4.320 -0.000 0.000 0.193 158 K C 1.018 177.589 176.600 -0.047 0.000 1.032 158 K CA 0.963 57.231 56.287 -0.032 0.000 1.004 158 K CB -1.186 31.291 32.500 -0.038 0.000 0.804 158 K HN 0.708 nan 8.250 nan 0.000 0.496 159 N N -2.226 116.441 118.700 -0.055 0.000 2.690 159 N HA -0.168 4.571 4.740 -0.000 0.000 0.249 159 N C 0.594 176.012 175.510 -0.153 0.000 1.125 159 N CA 1.338 54.355 53.050 -0.056 0.000 0.794 159 N CB -1.371 37.120 38.487 0.006 0.000 1.152 159 N HN 0.736 nan 8.380 nan 0.000 0.571 160 G N -0.832 107.816 108.800 -0.253 0.000 2.940 160 G HA2 0.718 4.678 3.960 -0.000 0.000 0.164 160 G HA3 0.718 4.678 3.960 -0.000 0.000 0.164 160 G C -0.062 174.425 174.900 -0.688 0.000 1.326 160 G CA -0.170 44.616 45.100 -0.522 0.000 1.020 160 G HN 0.616 nan 8.290 nan 0.000 0.586 161 I N -3.659 116.529 120.570 -0.636 0.000 3.095 161 I HA 0.792 4.962 4.170 -0.000 0.000 0.310 161 I C -1.200 174.780 176.117 -0.229 0.000 1.196 161 I CA -1.160 59.859 61.300 -0.468 0.000 0.985 161 I CB 2.658 40.287 38.000 -0.617 0.000 1.250 161 I HN 0.245 nan 8.210 nan 0.000 0.446 162 K N 2.346 122.675 120.400 -0.118 0.000 2.316 162 K HA 0.906 5.225 4.320 -0.000 0.000 0.251 162 K C -1.354 175.273 176.600 0.044 0.000 0.934 162 K CA -0.891 55.386 56.287 -0.016 0.000 0.802 162 K CB 2.324 34.828 32.500 0.007 0.000 1.171 162 K HN 0.887 nan 8.250 nan 0.000 0.426 163 A N 2.225 125.113 122.820 0.114 0.000 2.520 163 A HA 0.597 4.917 4.320 -0.000 0.000 0.298 163 A C -1.657 176.060 177.584 0.222 0.000 1.051 163 A CA -0.729 51.428 52.037 0.199 0.000 0.690 163 A CB 1.385 20.546 19.000 0.269 0.000 1.281 163 A HN 0.779 nan 8.150 nan 0.000 0.402 164 N N 0.485 119.339 118.700 0.257 0.000 2.542 164 N HA 0.697 5.436 4.740 -0.000 0.000 0.288 164 N C -1.229 174.436 175.510 0.258 0.000 1.115 164 N CA -0.468 52.631 53.050 0.082 0.000 0.924 164 N CB 0.994 39.470 38.487 -0.018 0.000 1.526 164 N HN 0.911 nan 8.380 nan 0.000 0.515 165 F N 0.403 120.333 119.950 -0.034 0.000 2.668 165 F HA 0.631 5.158 4.527 -0.001 0.000 0.309 165 F C -1.104 174.667 175.800 -0.048 0.000 1.117 165 F CA -1.021 56.993 58.000 0.023 0.000 0.951 165 F CB 1.342 40.344 39.000 0.004 0.000 1.323 165 F HN 0.311 nan 8.300 nan 0.000 0.451 166 K N 2.132 122.556 120.400 0.040 0.000 2.259 166 K HA 0.771 5.090 4.320 -0.000 0.000 0.252 166 K C -1.784 174.752 176.600 -0.107 0.000 0.936 166 K CA -0.677 55.554 56.287 -0.093 0.000 0.810 166 K CB 1.986 34.452 32.500 -0.057 0.000 1.143 166 K HN 0.859 nan 8.250 nan 0.000 0.427 167 I N 3.259 123.687 120.570 -0.236 0.000 2.530 167 I HA 0.400 4.570 4.170 -0.000 0.000 0.297 167 I C -0.557 175.322 176.117 -0.396 0.000 1.011 167 I CA -1.031 59.970 61.300 -0.498 0.000 1.107 167 I CB 2.001 39.641 38.000 -0.600 0.000 1.285 167 I HN 0.523 nan 8.210 nan 0.000 0.436 168 R N 4.875 125.138 120.500 -0.396 0.000 2.360 168 R HA 0.458 4.797 4.340 -0.000 0.000 0.318 168 R C -1.124 174.977 176.300 -0.332 0.000 0.950 168 R CA -0.785 55.177 56.100 -0.231 0.000 0.837 168 R CB 1.084 31.344 30.300 -0.067 0.000 1.165 168 R HN 0.479 nan 8.270 nan 0.000 0.458 169 H N 2.109 121.184 119.070 0.009 0.000 2.517 169 H HA 0.202 4.758 4.556 -0.001 0.000 0.317 169 H C -0.303 175.049 175.328 0.039 0.000 1.080 169 H CA -0.539 55.529 56.048 0.033 0.000 1.301 169 H CB 1.248 31.069 29.762 0.099 0.000 1.425 169 H HN 0.548 nan 8.280 nan 0.000 0.471 170 N N 3.161 121.942 118.700 0.136 0.000 2.529 170 N HA 0.174 4.914 4.740 -0.000 0.000 0.278 170 N C -0.082 175.492 175.510 0.106 0.000 1.146 170 N CA -0.598 52.510 53.050 0.097 0.000 0.980 170 N CB 1.288 39.820 38.487 0.074 0.000 1.124 170 N HN 0.316 nan 8.380 nan 0.000 0.458 171 I N 1.320 121.939 120.570 0.081 0.000 2.577 171 I HA 0.025 4.195 4.170 -0.000 0.000 0.305 171 I C 1.863 178.016 176.117 0.061 0.000 0.986 171 I CA -0.606 60.734 61.300 0.068 0.000 1.189 171 I CB 1.129 39.161 38.000 0.053 0.000 1.355 171 I HN 0.758 nan 8.210 nan 0.000 0.476 172 E N 2.583 122.818 120.200 0.059 0.000 2.301 172 E HA -0.242 4.108 4.350 -0.000 0.000 0.202 172 E C -0.183 176.444 176.600 0.045 0.000 1.017 172 E CA 1.543 57.976 56.400 0.055 0.000 0.831 172 E CB -0.259 29.473 29.700 0.054 0.000 0.742 172 E HN 0.688 nan 8.360 nan 0.000 0.491 173 D N -0.376 120.048 120.400 0.040 0.000 2.738 173 D HA 0.178 4.818 4.640 -0.000 0.000 0.246 173 D C 1.123 177.443 176.300 0.033 0.000 1.270 173 D CA 0.141 54.161 54.000 0.033 0.000 0.833 173 D CB 0.611 41.428 40.800 0.029 0.000 1.040 173 D HN 0.331 nan 8.370 nan 0.000 0.487 174 G N 1.370 110.193 108.800 0.037 0.000 2.623 174 G HA2 -0.388 3.571 3.960 -0.000 0.000 0.241 174 G HA3 -0.388 3.571 3.960 -0.000 0.000 0.241 174 G C 0.668 175.590 174.900 0.036 0.000 1.114 174 G CA 0.505 45.626 45.100 0.035 0.000 0.682 174 G HN 0.473 nan 8.290 nan 0.000 0.524 175 S N 0.037 115.758 115.700 0.036 0.000 2.715 175 S HA 0.233 4.702 4.470 -0.000 0.000 0.318 175 S C 0.470 175.098 174.600 0.046 0.000 1.242 175 S CA 0.327 58.549 58.200 0.037 0.000 1.044 175 S CB 1.780 65.001 63.200 0.035 0.000 0.760 175 S HN 0.912 nan 8.310 nan 0.000 0.501 176 V N 4.463 124.402 119.914 0.041 0.000 2.299 176 V HA 0.135 4.255 4.120 -0.000 0.000 0.255 176 V C 0.428 176.560 176.094 0.064 0.000 1.100 176 V CA -0.389 61.939 62.300 0.047 0.000 0.938 176 V CB 0.591 32.430 31.823 0.027 0.000 1.139 176 V HN 0.832 nan 8.190 nan 0.000 0.490 177 Q N 5.222 125.085 119.800 0.105 0.000 2.262 177 Q HA 0.203 4.542 4.340 -0.000 0.000 0.272 177 Q C -0.762 175.348 176.000 0.183 0.000 1.076 177 Q CA 0.538 56.435 55.803 0.157 0.000 0.905 177 Q CB 0.436 29.297 28.738 0.205 0.000 1.182 177 Q HN 0.676 nan 8.270 nan 0.000 0.390 178 L N 3.426 124.734 121.223 0.141 0.000 2.276 178 L HA 0.632 4.971 4.340 -0.000 0.000 0.286 178 L C -0.160 176.769 176.870 0.098 0.000 1.061 178 L CA -0.827 54.064 54.840 0.085 0.000 0.807 178 L CB 1.190 43.273 42.059 0.039 0.000 1.177 178 L HN 0.752 nan 8.230 nan 0.000 0.429 179 A N 2.786 125.601 122.820 -0.009 0.000 2.536 179 A HA 0.396 4.715 4.320 -0.000 0.000 0.329 179 A C -0.691 176.754 177.584 -0.232 0.000 1.321 179 A CA -0.633 51.287 52.037 -0.195 0.000 0.804 179 A CB 0.123 18.959 19.000 -0.274 0.000 1.126 179 A HN 0.730 nan 8.150 nan 0.000 0.480 180 D N 1.382 121.670 120.400 -0.188 0.000 2.425 180 D HA 0.376 5.015 4.640 -0.000 0.000 0.247 180 D C -0.290 175.801 176.300 -0.349 0.000 1.147 180 D CA 1.348 55.245 54.000 -0.173 0.000 0.879 180 D CB 0.345 41.179 40.800 0.056 0.000 1.179 180 D HN 0.642 nan 8.370 nan 0.000 0.456 181 H N 1.234 119.907 119.070 -0.660 0.000 2.495 181 H HA 0.360 4.915 4.556 -0.001 0.000 0.348 181 H C -0.962 173.861 175.328 -0.842 0.000 1.113 181 H CA -0.545 55.088 56.048 -0.692 0.000 1.195 181 H CB 0.765 29.857 29.762 -1.118 0.000 1.521 181 H HN 0.389 nan 8.280 nan 0.000 0.509 182 Y N 1.640 121.970 120.300 0.049 0.000 2.555 182 Y HA 0.198 4.748 4.550 -0.000 0.000 0.326 182 Y C -0.170 175.798 175.900 0.113 0.000 0.984 182 Y CA -0.654 57.501 58.100 0.092 0.000 1.298 182 Y CB 1.277 39.812 38.460 0.126 0.000 1.094 182 Y HN 0.524 nan 8.280 nan 0.000 0.500 183 Q N 3.668 123.587 119.800 0.198 0.000 2.325 183 Q HA 0.361 4.700 4.340 -0.000 0.000 0.262 183 Q C -1.133 174.966 176.000 0.165 0.000 0.968 183 Q CA -0.682 55.253 55.803 0.220 0.000 0.877 183 Q CB 1.345 30.272 28.738 0.316 0.000 1.253 183 Q HN 0.695 nan 8.270 nan 0.000 0.448 184 Q N 3.878 123.760 119.800 0.138 0.000 2.331 184 Q HA 0.401 4.741 4.340 -0.000 0.000 0.267 184 Q C -1.556 174.478 176.000 0.056 0.000 1.006 184 Q CA -0.593 55.255 55.803 0.075 0.000 0.818 184 Q CB 1.298 30.078 28.738 0.071 0.000 1.276 184 Q HN 0.725 nan 8.270 nan 0.000 0.450 185 N N 1.515 120.195 118.700 -0.033 0.000 2.314 185 N HA 0.480 5.219 4.740 -0.000 0.000 0.294 185 N C -1.663 173.787 175.510 -0.100 0.000 1.029 185 N CA -0.447 52.575 53.050 -0.047 0.000 0.845 185 N CB 2.166 40.549 38.487 -0.174 0.000 1.321 185 N HN 0.541 nan 8.380 nan 0.000 0.481 186 T N -1.018 113.568 114.554 0.053 0.000 2.881 186 T HA 0.521 4.870 4.350 -0.000 0.000 0.290 186 T C -2.976 171.867 174.700 0.239 0.000 1.000 186 T CA -2.155 59.988 62.100 0.071 0.000 0.978 186 T CB 2.002 70.904 68.868 0.056 0.000 0.997 186 T HN 0.133 nan 8.240 nan 0.000 0.443 187 P HA 0.153 nan 4.420 nan 0.000 0.267 187 P C 0.397 177.816 177.300 0.198 0.000 1.201 187 P CA -0.277 63.018 63.100 0.326 0.000 0.775 187 P CB 0.960 32.835 31.700 0.291 0.000 0.854 188 I N -0.442 120.227 120.570 0.165 0.000 3.860 188 I HA 0.148 4.317 4.170 -0.000 0.000 0.319 188 I C 1.400 177.566 176.117 0.082 0.000 1.279 188 I CA 0.484 61.850 61.300 0.110 0.000 1.220 188 I CB 0.095 38.148 38.000 0.088 0.000 1.027 188 I HN 0.430 nan 8.210 nan 0.000 0.428 189 G N 0.015 108.866 108.800 0.086 0.000 3.105 189 G HA2 0.282 4.242 3.960 -0.000 0.000 0.277 189 G HA3 0.282 4.242 3.960 -0.000 0.000 0.277 189 G C -0.517 174.421 174.900 0.064 0.000 1.375 189 G CA -0.205 44.934 45.100 0.064 0.000 0.962 189 G HN 0.002 nan 8.290 nan 0.000 0.541 190 D N -0.274 120.155 120.400 0.049 0.000 2.431 190 D HA 0.139 4.779 4.640 -0.000 0.000 0.213 190 D C 1.189 177.513 176.300 0.039 0.000 1.130 190 D CA -0.003 54.024 54.000 0.044 0.000 0.834 190 D CB 0.940 41.760 40.800 0.034 0.000 0.985 190 D HN 0.447 nan 8.370 nan 0.000 0.504 191 G N 3.779 112.603 108.800 0.040 0.000 2.389 191 G HA2 0.225 4.185 3.960 -0.000 0.000 0.287 191 G HA3 0.225 4.185 3.960 -0.000 0.000 0.287 191 G C -1.904 173.019 174.900 0.038 0.000 1.126 191 G CA -0.652 44.466 45.100 0.031 0.000 1.073 191 G HN -0.056 nan 8.290 nan 0.000 0.429 192 P HA -0.095 nan 4.420 nan 0.000 0.266 192 P C 0.099 177.428 177.300 0.049 0.000 1.162 192 P CA 0.056 63.180 63.100 0.041 0.000 0.758 192 P CB 1.037 32.753 31.700 0.027 0.000 0.774 193 V N 3.463 123.426 119.914 0.082 0.000 3.284 193 V HA 0.373 4.492 4.120 -0.000 0.000 0.309 193 V C 0.339 176.507 176.094 0.123 0.000 1.190 193 V CA -1.109 61.263 62.300 0.121 0.000 1.038 193 V CB 1.785 33.775 31.823 0.278 0.000 1.198 193 V HN 0.349 nan 8.190 nan 0.000 0.465 194 L N 2.737 124.074 121.223 0.189 0.000 2.335 194 L HA 0.366 4.706 4.340 -0.000 0.000 0.268 194 L C -1.052 175.931 176.870 0.189 0.000 1.037 194 L CA -0.572 54.354 54.840 0.144 0.000 0.895 194 L CB 1.071 43.169 42.059 0.064 0.000 1.266 194 L HN 0.394 nan 8.230 nan 0.000 0.439 195 L N 6.146 127.431 121.223 0.103 0.000 2.455 195 L HA 0.255 4.594 4.340 -0.000 0.000 0.272 195 L C -1.779 175.161 176.870 0.117 0.000 1.174 195 L CA -0.721 54.152 54.840 0.056 0.000 0.869 195 L CB -0.078 41.992 42.059 0.019 0.000 1.130 195 L HN 0.311 nan 8.230 nan 0.000 0.474 196 P HA 0.294 nan 4.420 nan 0.000 0.289 196 P C -1.169 176.306 177.300 0.291 0.000 1.302 196 P CA -0.836 62.459 63.100 0.325 0.000 0.923 196 P CB 1.591 33.547 31.700 0.427 0.000 1.238 197 D N 0.740 121.360 120.400 0.367 0.000 2.341 197 D HA 0.128 4.768 4.640 -0.000 0.000 0.245 197 D C 0.057 176.461 176.300 0.173 0.000 1.106 197 D CA 0.215 54.318 54.000 0.171 0.000 0.905 197 D CB 0.150 40.973 40.800 0.038 0.000 1.202 197 D HN 0.189 nan 8.370 nan 0.000 0.426 198 N N 2.621 121.400 118.700 0.133 0.000 2.301 198 N HA -0.021 4.719 4.740 -0.000 0.000 0.267 198 N C -0.003 175.626 175.510 0.198 0.000 1.304 198 N CA 0.706 53.839 53.050 0.138 0.000 0.851 198 N CB 0.053 38.606 38.487 0.109 0.000 1.070 198 N HN 0.427 nan 8.380 nan 0.000 0.483 199 H N -0.285 118.838 119.070 0.088 0.000 2.960 199 H HA 0.430 4.985 4.556 -0.001 0.000 0.323 199 H C -1.188 174.218 175.328 0.131 0.000 1.326 199 H CA -0.902 55.180 56.048 0.056 0.000 1.124 199 H CB 0.681 30.361 29.762 -0.137 0.000 1.853 199 H HN 0.464 nan 8.280 nan 0.000 0.536 200 Y N -0.259 120.003 120.300 -0.064 0.000 2.633 200 Y HA 0.715 5.265 4.550 -0.001 0.000 0.339 200 Y C -1.502 174.224 175.900 -0.290 0.000 1.045 200 Y CA -1.575 56.327 58.100 -0.330 0.000 1.098 200 Y CB 1.574 39.658 38.460 -0.627 0.000 1.296 200 Y HN 0.476 nan 8.280 nan 0.000 0.494 201 L N 2.415 123.516 121.223 -0.203 0.000 2.319 201 L HA 0.443 4.783 4.340 -0.000 0.000 0.281 201 L C -0.264 176.517 176.870 -0.149 0.000 1.005 201 L CA -0.840 53.854 54.840 -0.243 0.000 0.828 201 L CB 2.026 43.910 42.059 -0.292 0.000 1.227 201 L HN 0.805 nan 8.230 nan 0.000 0.415 202 S N 2.113 117.757 115.700 -0.093 0.000 2.399 202 S HA 0.460 4.930 4.470 -0.000 0.000 0.301 202 S C 0.019 174.589 174.600 -0.049 0.000 1.093 202 S CA -0.568 57.610 58.200 -0.036 0.000 1.077 202 S CB 0.177 63.392 63.200 0.025 0.000 0.980 202 S HN 0.611 nan 8.310 nan 0.000 0.494 203 T N 3.740 118.269 114.554 -0.041 0.000 2.943 203 T HA 0.575 4.925 4.350 -0.000 0.000 0.284 203 T C -0.576 174.149 174.700 0.042 0.000 1.015 203 T CA -0.850 61.258 62.100 0.012 0.000 1.042 203 T CB 1.382 70.269 68.868 0.030 0.000 1.055 203 T HN 0.616 nan 8.240 nan 0.000 0.500 204 Q N 0.512 120.372 119.800 0.101 0.000 2.285 204 Q HA 0.591 4.931 4.340 -0.000 0.000 0.269 204 Q C -1.457 174.626 176.000 0.139 0.000 1.030 204 Q CA -0.566 55.309 55.803 0.120 0.000 0.788 204 Q CB 2.231 31.075 28.738 0.176 0.000 1.266 204 Q HN 0.754 nan 8.270 nan 0.000 0.438 205 S N 0.991 116.791 115.700 0.167 0.000 2.547 205 S HA 0.836 5.306 4.470 -0.000 0.000 0.281 205 S C -1.488 173.165 174.600 0.089 0.000 1.118 205 S CA -0.687 57.572 58.200 0.098 0.000 0.947 205 S CB 1.841 65.070 63.200 0.049 0.000 1.053 205 S HN 0.611 nan 8.310 nan 0.000 0.482 206 A N 3.383 126.200 122.820 -0.004 0.000 2.357 206 A HA 0.705 5.025 4.320 -0.000 0.000 0.295 206 A C -0.680 176.861 177.584 -0.071 0.000 1.121 206 A CA -0.661 51.374 52.037 -0.004 0.000 0.742 206 A CB 0.369 19.382 19.000 0.022 0.000 1.181 206 A HN 0.766 nan 8.150 nan 0.000 0.454 207 L N 2.270 123.405 121.223 -0.147 0.000 2.375 207 L HA 0.727 5.066 4.340 -0.000 0.000 0.271 207 L C 0.735 177.569 176.870 -0.061 0.000 1.107 207 L CA -0.237 54.435 54.840 -0.280 0.000 0.806 207 L CB 1.240 42.825 42.059 -0.789 0.000 1.146 207 L HN 0.879 nan 8.230 nan 0.000 0.447 208 S N 0.889 116.709 115.700 0.200 0.000 2.727 208 S HA 0.696 5.166 4.470 -0.000 0.000 0.278 208 S C -0.925 173.803 174.600 0.214 0.000 1.186 208 S CA -1.043 57.342 58.200 0.308 0.000 0.836 208 S CB 2.352 65.619 63.200 0.112 0.000 1.186 208 S HN 0.449 nan 8.310 nan 0.000 0.499 209 K N 0.015 120.461 120.400 0.077 0.000 2.380 209 K HA 0.775 5.095 4.320 -0.000 0.000 0.243 209 K C -1.654 175.001 176.600 0.092 0.000 1.071 209 K CA -0.575 55.722 56.287 0.015 0.000 0.942 209 K CB 0.830 33.282 32.500 -0.079 0.000 1.324 209 K HN 0.775 nan 8.250 nan 0.000 0.517 210 D N 0.258 120.764 120.400 0.177 0.000 2.602 210 D HA 0.281 4.920 4.640 -0.000 0.000 0.245 210 D C -1.989 174.315 176.300 0.007 0.000 1.325 210 D CA -1.864 52.167 54.000 0.051 0.000 0.952 210 D CB 1.402 42.177 40.800 -0.042 0.000 1.317 210 D HN 0.152 nan 8.370 nan 0.000 0.577 211 P HA -0.198 nan 4.420 nan 0.000 0.216 211 P C 1.206 178.479 177.300 -0.045 0.000 1.153 211 P CA 1.716 64.804 63.100 -0.020 0.000 0.858 211 P CB -0.063 31.626 31.700 -0.019 0.000 0.789 212 N N 0.428 119.087 118.700 -0.068 0.000 2.142 212 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 212 N C 1.163 176.593 175.510 -0.133 0.000 1.023 212 N CA 0.954 53.952 53.050 -0.087 0.000 0.852 212 N CB -0.848 37.588 38.487 -0.084 0.000 0.998 212 N HN 0.275 nan 8.380 nan 0.000 0.424 213 E N 0.644 120.703 120.200 -0.234 0.000 2.299 213 E HA 0.135 4.485 4.350 -0.000 0.000 0.272 213 E C 0.417 176.879 176.600 -0.229 0.000 1.043 213 E CA -0.179 56.005 56.400 -0.359 0.000 0.895 213 E CB 0.927 30.123 29.700 -0.840 0.000 1.011 213 E HN 0.294 nan 8.360 nan 0.000 0.432 214 K N 3.648 123.972 120.400 -0.127 0.000 2.356 214 K HA 0.130 4.450 4.320 -0.000 0.000 0.195 214 K C 0.176 176.776 176.600 0.000 0.000 1.037 214 K CA 0.234 56.496 56.287 -0.042 0.000 1.014 214 K CB 0.258 32.739 32.500 -0.032 0.000 0.815 214 K HN 0.375 nan 8.250 nan 0.000 0.507 215 R N 1.926 122.411 120.500 -0.024 0.000 2.441 215 R HA 0.060 4.400 4.340 -0.000 0.000 0.284 215 R C -0.397 176.041 176.300 0.229 0.000 1.070 215 R CA -0.453 55.685 56.100 0.062 0.000 1.047 215 R CB 0.490 30.810 30.300 0.034 0.000 1.016 215 R HN -0.040 nan 8.270 nan 0.000 0.477 216 D N 3.049 123.604 120.400 0.258 0.000 2.520 216 D HA -0.061 4.579 4.640 -0.000 0.000 0.243 216 D C -0.316 176.255 176.300 0.452 0.000 1.160 216 D CA 1.078 55.291 54.000 0.354 0.000 0.877 216 D CB 0.369 41.359 40.800 0.317 0.000 1.150 216 D HN 0.497 nan 8.370 nan 0.000 0.494 217 H N 1.523 120.569 119.070 -0.040 0.000 2.905 217 H HA 0.536 5.092 4.556 -0.000 0.000 0.280 217 H C -1.438 173.147 175.328 -1.238 0.000 1.445 217 H CA -1.200 54.540 56.048 -0.512 0.000 1.165 217 H CB 0.520 30.123 29.762 -0.265 0.000 1.857 217 H HN 0.444 nan 8.280 nan 0.000 0.567 218 M N 1.181 120.014 119.600 -1.278 0.000 2.484 218 M HA 0.570 5.050 4.480 -0.000 0.000 0.289 218 M C -2.091 174.095 176.300 -0.190 0.000 1.206 218 M CA -0.760 54.065 55.300 -0.791 0.000 0.892 218 M CB 2.480 34.615 32.600 -0.775 0.000 1.712 218 M HN 0.366 nan 8.290 nan 0.000 0.462 219 V N 4.573 124.480 119.914 -0.012 0.000 2.444 219 V HA 0.644 4.764 4.120 -0.000 0.000 0.294 219 V C -1.278 174.827 176.094 0.017 0.000 1.022 219 V CA -0.689 61.622 62.300 0.017 0.000 0.850 219 V CB 1.386 33.226 31.823 0.029 0.000 0.992 219 V HN 0.790 nan 8.190 nan 0.000 0.426 220 L N 6.067 127.300 121.223 0.016 0.000 2.381 220 L HA 0.755 5.095 4.340 -0.000 0.000 0.274 220 L C -1.216 175.607 176.870 -0.079 0.000 0.988 220 L CA -0.458 54.370 54.840 -0.021 0.000 0.824 220 L CB 1.688 43.760 42.059 0.022 0.000 1.263 220 L HN 0.622 nan 8.230 nan 0.000 0.410 221 L N 4.691 125.841 121.223 -0.122 0.000 2.280 221 L HA 0.569 4.909 4.340 -0.000 0.000 0.287 221 L C -0.622 176.094 176.870 -0.256 0.000 1.023 221 L CA 0.246 54.949 54.840 -0.228 0.000 0.819 221 L CB 0.971 42.892 42.059 -0.230 0.000 1.212 221 L HN 0.673 nan 8.230 nan 0.000 0.420 222 E N 4.532 124.541 120.200 -0.318 0.000 2.222 222 E HA 0.415 4.765 4.350 -0.000 0.000 0.267 222 E C -1.612 174.830 176.600 -0.263 0.000 0.884 222 E CA -0.593 55.686 56.400 -0.202 0.000 0.764 222 E CB 2.278 31.926 29.700 -0.086 0.000 1.169 222 E HN 0.299 nan 8.360 nan 0.000 0.413 223 F N 1.467 121.425 119.950 0.015 0.000 2.553 223 F HA 0.301 4.828 4.527 -0.001 0.000 0.335 223 F C -0.505 175.292 175.800 -0.005 0.000 1.148 223 F CA -0.785 57.224 58.000 0.016 0.000 0.963 223 F CB 1.555 40.564 39.000 0.014 0.000 1.217 223 F HN 0.076 nan 8.300 nan 0.000 0.441 224 V N 1.760 121.786 119.914 0.187 0.000 2.735 224 V HA 0.845 4.964 4.120 -0.000 0.000 0.310 224 V C -0.519 175.565 176.094 -0.017 0.000 1.061 224 V CA -0.915 61.410 62.300 0.041 0.000 0.913 224 V CB 2.222 34.039 31.823 -0.011 0.000 1.005 224 V HN 0.733 nan 8.190 nan 0.000 0.428 225 T N 0.365 114.858 114.554 -0.101 0.000 2.952 225 T HA 0.795 5.144 4.350 -0.000 0.000 0.305 225 T C -0.449 174.057 174.700 -0.323 0.000 1.064 225 T CA -0.437 61.558 62.100 -0.174 0.000 1.008 225 T CB 1.770 70.565 68.868 -0.121 0.000 1.078 225 T HN 1.179 nan 8.240 nan 0.000 0.459 226 A N 2.111 124.626 122.820 -0.508 0.000 2.354 226 A HA 0.821 5.141 4.320 -0.000 0.000 0.281 226 A C 0.420 177.678 177.584 -0.544 0.000 1.174 226 A CA -0.376 51.232 52.037 -0.715 0.000 0.828 226 A CB -0.374 17.710 19.000 -1.528 0.000 1.099 226 A HN 1.594 nan 8.150 nan 0.000 0.516 227 A N 1.503 123.945 122.820 -0.630 0.000 2.498 227 A HA 0.918 5.237 4.320 -0.000 0.000 0.298 227 A C 0.547 177.523 177.584 -1.014 0.000 1.075 227 A CA 0.136 51.784 52.037 -0.647 0.000 0.714 227 A CB 1.382 20.053 19.000 -0.548 0.000 1.299 227 A HN 2.327 nan 8.150 nan 0.000 0.407 228 G N 0.037 108.487 108.800 -0.584 0.000 4.332 228 G HA2 0.082 4.042 3.960 -0.000 0.000 0.198 228 G HA3 0.082 4.042 3.960 -0.000 0.000 0.198 228 G C 0.138 175.028 174.900 -0.017 0.000 1.460 228 G CA 0.152 45.066 45.100 -0.310 0.000 0.900 228 G HN 0.745 nan 8.290 nan 0.000 0.325 229 I N 0.000 120.518 120.570 -0.086 0.000 2.984 229 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 229 I CA 0.000 61.285 61.300 -0.026 0.000 1.566 229 I CB 0.000 37.893 38.000 -0.178 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494