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 3jtt_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT SMSRPGRWEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WVEQEGPEYW DRETRNMKAE TQNAPVNLRN LRGYYNQSEA GSHTIQRMYG DATA SEQUENCE cDLGPDGRLL RGYHQSAYDG KDYIALNEDL RSWTAADMAA QNTQRKWEAA DATA SEQUENCE GEAEQHRTYL EGEcLEWLRR YLENGKETLQ RADPPKTHVT HHPVSDQEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGKEQRYTcH VQHEGLREPL TLRWEP 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.799 174.900 -0.168 0.000 0.946 1 G CA 0.000 45.028 45.100 -0.119 0.000 0.502 2 S N -0.138 115.430 115.700 -0.219 0.000 2.578 2 S HA 0.840 5.309 4.470 -0.001 0.000 0.301 2 S C -0.782 173.619 174.600 -0.332 0.000 1.091 2 S CA -0.672 57.422 58.200 -0.176 0.000 1.032 2 S CB 1.926 65.092 63.200 -0.057 0.000 1.064 2 S HN 0.710 nan 8.310 nan 0.000 0.508 3 H N 0.433 119.527 119.070 0.040 0.000 2.812 3 H HA 0.814 5.370 4.556 -0.001 0.000 0.355 3 H C -0.399 174.976 175.328 0.080 0.000 1.207 3 H CA -0.605 55.476 56.048 0.056 0.000 1.217 3 H CB 1.933 31.721 29.762 0.044 0.000 1.874 3 H HN 0.917 nan 8.280 nan 0.000 0.581 4 S N 0.533 116.380 115.700 0.245 0.000 2.537 4 S HA 0.435 4.904 4.470 -0.001 0.000 0.271 4 S C -0.959 173.772 174.600 0.218 0.000 1.148 4 S CA -0.978 57.343 58.200 0.202 0.000 0.868 4 S CB 2.205 65.500 63.200 0.158 0.000 1.115 4 S HN 0.600 nan 8.310 nan 0.000 0.461 5 M N 2.901 122.631 119.600 0.217 0.000 2.311 5 M HA 0.641 5.120 4.480 -0.001 0.000 0.325 5 M C -1.313 175.073 176.300 0.143 0.000 1.061 5 M CA -0.384 55.058 55.300 0.236 0.000 0.957 5 M CB 1.295 34.077 32.600 0.305 0.000 1.646 5 M HN 0.769 nan 8.290 nan 0.000 0.434 6 R N 3.667 124.193 120.500 0.044 0.000 2.686 6 R HA 0.477 4.817 4.340 -0.001 0.000 0.283 6 R C -2.073 173.917 176.300 -0.516 0.000 0.978 6 R CA -0.574 55.389 56.100 -0.229 0.000 0.897 6 R CB 2.036 32.241 30.300 -0.158 0.000 1.192 6 R HN 0.702 nan 8.270 nan 0.000 0.457 7 Y N 1.238 121.104 120.300 -0.723 0.000 2.446 7 Y HA 0.499 5.048 4.550 -0.001 0.000 0.345 7 Y C -0.442 174.966 175.900 -0.819 0.000 0.984 7 Y CA -0.715 57.023 58.100 -0.604 0.000 1.058 7 Y CB 1.753 39.780 38.460 -0.721 0.000 1.220 7 Y HN 0.377 nan 8.280 nan 0.000 0.455 8 F N 3.238 123.316 119.950 0.214 0.000 2.500 8 F HA 0.397 4.923 4.527 -0.001 0.000 0.349 8 F C -1.179 174.841 175.800 0.368 0.000 1.127 8 F CA -1.207 56.906 58.000 0.188 0.000 0.998 8 F CB 0.547 39.630 39.000 0.139 0.000 1.237 8 F HN 0.285 nan 8.300 nan 0.000 0.439 9 Y N 1.177 121.590 120.300 0.188 0.000 2.323 9 Y HA 0.545 5.095 4.550 -0.001 0.000 0.331 9 Y C 0.450 176.381 175.900 0.051 0.000 1.092 9 Y CA -1.646 56.505 58.100 0.085 0.000 1.150 9 Y CB 1.707 40.347 38.460 0.301 0.000 1.200 9 Y HN 0.367 nan 8.280 nan 0.000 0.472 10 T N 2.399 116.962 114.554 0.014 0.000 2.847 10 T HA 0.383 4.733 4.350 -0.001 0.000 0.291 10 T C -0.544 174.181 174.700 0.042 0.000 0.998 10 T CA -0.758 61.367 62.100 0.043 0.000 0.967 10 T CB 0.695 69.560 68.868 -0.006 0.000 0.954 10 T HN 0.446 nan 8.240 nan 0.000 0.441 11 S N 3.924 119.726 115.700 0.171 0.000 2.474 11 S HA 0.533 5.002 4.470 -0.001 0.000 0.321 11 S C -0.302 174.379 174.600 0.134 0.000 1.080 11 S CA -0.748 57.582 58.200 0.216 0.000 1.106 11 S CB 0.424 63.798 63.200 0.289 0.000 0.984 11 S HN 0.589 nan 8.310 nan 0.000 0.464 12 M N 3.047 122.702 119.600 0.091 0.000 2.181 12 M HA 0.365 4.845 4.480 -0.001 0.000 0.323 12 M C 0.195 176.527 176.300 0.054 0.000 1.004 12 M CA -0.543 54.785 55.300 0.047 0.000 0.941 12 M CB 1.821 34.410 32.600 -0.017 0.000 1.579 12 M HN 0.593 nan 8.290 nan 0.000 0.427 13 S N 2.934 118.679 115.700 0.075 0.000 2.601 13 S HA 0.707 5.176 4.470 -0.001 0.000 0.271 13 S C -0.132 174.488 174.600 0.034 0.000 1.305 13 S CA -0.850 57.396 58.200 0.077 0.000 1.022 13 S CB 0.759 64.035 63.200 0.126 0.000 0.940 13 S HN 0.877 nan 8.310 nan 0.000 0.525 14 R N -0.426 120.103 120.500 0.048 0.000 3.033 14 R HA 0.371 4.711 4.340 -0.001 0.000 0.236 14 R C -3.462 172.907 176.300 0.116 0.000 1.774 14 R CA -1.353 54.767 56.100 0.033 0.000 1.401 14 R CB -0.285 29.981 30.300 -0.057 0.000 1.539 14 R HN 0.356 nan 8.270 nan 0.000 0.618 15 P HA 0.047 nan 4.420 nan 0.000 0.271 15 P C 0.969 178.343 177.300 0.125 0.000 1.238 15 P CA 0.228 63.392 63.100 0.108 0.000 0.794 15 P CB 0.702 32.444 31.700 0.070 0.000 0.959 16 G N 0.890 109.759 108.800 0.114 0.000 2.524 16 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.215 16 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.215 16 G C 0.184 175.137 174.900 0.087 0.000 1.239 16 G CA 0.606 45.753 45.100 0.079 0.000 0.798 16 G HN 0.364 nan 8.290 nan 0.000 0.557 17 R N -1.121 119.430 120.500 0.085 0.000 2.412 17 R HA 0.331 4.671 4.340 -0.001 0.000 0.304 17 R C -2.020 174.341 176.300 0.102 0.000 1.066 17 R CA -0.532 55.604 56.100 0.060 0.000 0.923 17 R CB 1.285 31.574 30.300 -0.019 0.000 1.156 17 R HN 0.350 nan 8.270 nan 0.000 0.513 18 W N 3.055 124.360 121.300 0.008 0.000 4.000 18 W HA 0.139 4.798 4.660 -0.001 0.000 0.302 18 W C -0.500 176.028 176.519 0.016 0.000 1.206 18 W CA -0.675 56.675 57.345 0.009 0.000 1.286 18 W CB 1.229 30.692 29.460 0.005 0.000 1.234 18 W HN 0.367 nan 8.180 nan 0.000 0.477 19 E N 4.832 125.248 120.200 0.360 0.000 2.568 19 E HA -0.014 4.335 4.350 -0.001 0.000 0.262 19 E C -1.790 174.902 176.600 0.152 0.000 0.961 19 E CA -0.630 55.895 56.400 0.207 0.000 0.945 19 E CB 0.081 29.888 29.700 0.177 0.000 0.924 19 E HN -0.000 nan 8.360 nan 0.000 0.467 20 P HA -0.031 nan 4.420 nan 0.000 0.269 20 P C -0.125 177.219 177.300 0.072 0.000 1.211 20 P CA 0.332 63.480 63.100 0.081 0.000 0.781 20 P CB 0.629 32.384 31.700 0.092 0.000 0.877 21 R N 1.729 122.259 120.500 0.050 0.000 2.562 21 R HA 0.545 4.884 4.340 -0.001 0.000 0.298 21 R C -1.599 174.786 176.300 0.142 0.000 0.961 21 R CA -0.781 55.348 56.100 0.047 0.000 0.881 21 R CB 0.798 31.056 30.300 -0.070 0.000 1.159 21 R HN 0.416 nan 8.270 nan 0.000 0.450 22 F N 6.135 126.098 119.950 0.021 0.000 2.477 22 F HA 0.533 5.060 4.527 -0.001 0.000 0.335 22 F C -1.325 174.515 175.800 0.068 0.000 1.130 22 F CA -0.691 57.346 58.000 0.061 0.000 0.948 22 F CB 0.990 40.047 39.000 0.095 0.000 1.154 22 F HN 0.338 nan 8.300 nan 0.000 0.439 23 I N 5.770 125.950 120.570 -0.648 0.000 2.433 23 I HA 0.719 4.888 4.170 -0.001 0.000 0.292 23 I C -0.621 175.074 176.117 -0.704 0.000 1.001 23 I CA -0.963 60.037 61.300 -0.500 0.000 1.119 23 I CB 1.843 39.699 38.000 -0.241 0.000 1.289 23 I HN 0.758 nan 8.210 nan 0.000 0.438 24 A N 5.897 128.496 122.820 -0.368 0.000 2.386 24 A HA 0.894 5.214 4.320 -0.001 0.000 0.311 24 A C -1.195 176.448 177.584 0.098 0.000 1.068 24 A CA -0.528 51.423 52.037 -0.143 0.000 0.743 24 A CB 1.901 20.797 19.000 -0.173 0.000 1.258 24 A HN 0.429 nan 8.150 nan 0.000 0.429 25 V N 0.761 120.821 119.914 0.243 0.000 2.888 25 V HA 0.775 4.894 4.120 -0.001 0.000 0.309 25 V C 0.378 176.577 176.094 0.176 0.000 1.114 25 V CA -0.061 62.324 62.300 0.142 0.000 0.940 25 V CB 2.409 34.295 31.823 0.105 0.000 1.021 25 V HN 1.371 nan 8.190 nan 0.000 0.426 26 G N 2.312 110.946 108.800 -0.277 0.000 2.513 26 G HA2 0.701 4.661 3.960 -0.001 0.000 0.317 26 G HA3 0.701 4.661 3.960 -0.001 0.000 0.317 26 G C -1.933 172.570 174.900 -0.663 0.000 1.277 26 G CA -0.345 44.301 45.100 -0.756 0.000 0.955 26 G HN 0.449 nan 8.290 nan 0.000 0.484 27 Y N 0.464 120.755 120.300 -0.015 0.000 2.499 27 Y HA 0.547 5.096 4.550 -0.001 0.000 0.347 27 Y C -0.117 176.080 175.900 0.496 0.000 0.987 27 Y CA -0.799 57.508 58.100 0.344 0.000 1.044 27 Y CB 3.009 41.662 38.460 0.321 0.000 1.245 27 Y HN 0.355 nan 8.280 nan 0.000 0.461 28 V N 4.111 124.424 119.914 0.665 0.000 2.378 28 V HA 0.286 4.405 4.120 -0.001 0.000 0.288 28 V C -0.380 175.967 176.094 0.420 0.000 1.016 28 V CA -0.718 61.829 62.300 0.410 0.000 0.840 28 V CB 0.783 32.728 31.823 0.203 0.000 0.994 28 V HN 0.989 nan 8.190 nan 0.000 0.431 29 D N 3.443 124.046 120.400 0.338 0.000 3.845 29 D HA -0.234 4.405 4.640 -0.001 0.000 0.144 29 D C 0.599 177.075 176.300 0.293 0.000 0.889 29 D CA 1.840 56.010 54.000 0.284 0.000 1.096 29 D CB -0.375 40.623 40.800 0.331 0.000 0.515 29 D HN 0.682 nan 8.370 nan 0.000 0.525 30 D N 0.455 121.056 120.400 0.335 0.000 2.388 30 D HA 0.173 4.812 4.640 -0.001 0.000 0.221 30 D C -0.334 176.374 176.300 0.681 0.000 1.133 30 D CA 0.412 54.631 54.000 0.366 0.000 0.831 30 D CB 0.235 41.121 40.800 0.142 0.000 0.962 30 D HN 0.063 nan 8.370 nan 0.000 0.502 31 T N 0.896 115.880 114.554 0.716 0.000 2.791 31 T HA 0.182 4.531 4.350 -0.001 0.000 0.288 31 T C 0.044 175.061 174.700 0.528 0.000 0.999 31 T CA -0.562 61.913 62.100 0.625 0.000 0.952 31 T CB 2.455 71.676 68.868 0.589 0.000 0.938 31 T HN -0.038 nan 8.240 nan 0.000 0.444 32 Q N 2.305 122.201 119.800 0.159 0.000 2.373 32 Q HA 0.298 4.638 4.340 -0.001 0.000 0.255 32 Q C -0.187 175.753 176.000 -0.100 0.000 0.980 32 Q CA 0.026 55.578 55.803 -0.419 0.000 0.882 32 Q CB 0.345 28.701 28.738 -0.636 0.000 1.249 32 Q HN 0.833 nan 8.270 nan 0.000 0.438 33 F N 1.349 121.114 119.950 -0.309 0.000 2.912 33 F HA 0.298 4.825 4.527 -0.001 0.000 0.357 33 F C -0.663 175.017 175.800 -0.199 0.000 1.003 33 F CA -0.345 57.425 58.000 -0.383 0.000 1.132 33 F CB 0.309 38.962 39.000 -0.578 0.000 1.055 33 F HN 0.219 nan 8.300 nan 0.000 0.572 34 V N -0.109 119.390 119.914 -0.692 0.000 3.130 34 V HA 0.780 4.900 4.120 -0.001 0.000 0.310 34 V C -0.940 175.046 176.094 -0.180 0.000 1.158 34 V CA -1.142 60.992 62.300 -0.276 0.000 1.029 34 V CB 1.935 33.657 31.823 -0.169 0.000 1.057 34 V HN 0.552 nan 8.190 nan 0.000 0.436 35 R N 1.266 121.769 120.500 0.006 0.000 2.643 35 R HA 0.756 5.095 4.340 -0.001 0.000 0.269 35 R C -2.618 173.786 176.300 0.174 0.000 1.037 35 R CA -0.534 55.584 56.100 0.030 0.000 0.894 35 R CB 2.488 32.766 30.300 -0.036 0.000 1.238 35 R HN 0.936 nan 8.270 nan 0.000 0.459 36 F N 2.254 122.189 119.950 -0.025 0.000 2.608 36 F HA 0.419 4.945 4.527 -0.001 0.000 0.309 36 F C -1.806 173.967 175.800 -0.044 0.000 1.103 36 F CA -0.501 57.498 58.000 -0.003 0.000 0.954 36 F CB 2.319 41.352 39.000 0.055 0.000 1.267 36 F HN 0.616 nan 8.300 nan 0.000 0.444 37 D N 2.422 122.296 120.400 -0.877 0.000 2.478 37 D HA 0.164 4.804 4.640 -0.001 0.000 0.240 37 D C 0.395 176.257 176.300 -0.731 0.000 1.364 37 D CA 0.102 53.752 54.000 -0.584 0.000 0.987 37 D CB 1.851 42.460 40.800 -0.319 0.000 1.328 37 D HN 0.503 nan 8.370 nan 0.000 0.584 38 S N 2.236 117.665 115.700 -0.453 0.000 2.493 38 S HA -0.165 4.305 4.470 -0.001 0.000 0.243 38 S C 1.018 175.539 174.600 -0.131 0.000 0.991 38 S CA 0.906 58.991 58.200 -0.191 0.000 0.957 38 S CB 0.132 63.415 63.200 0.138 0.000 0.756 38 S HN 0.360 nan 8.310 nan 0.000 0.521 39 D N 1.765 122.071 120.400 -0.157 0.000 2.301 39 D HA 0.402 5.041 4.640 -0.001 0.000 0.206 39 D C 1.055 177.297 176.300 -0.097 0.000 0.979 39 D CA 0.707 54.651 54.000 -0.092 0.000 0.874 39 D CB -0.158 40.582 40.800 -0.100 0.000 0.968 39 D HN 0.587 nan 8.370 nan 0.000 0.510 40 A N 0.365 123.087 122.820 -0.163 0.000 2.386 40 A HA 0.460 4.780 4.320 -0.001 0.000 0.246 40 A C 1.492 179.017 177.584 -0.098 0.000 1.089 40 A CA 0.487 52.443 52.037 -0.135 0.000 0.790 40 A CB 0.452 19.346 19.000 -0.177 0.000 1.042 40 A HN 0.144 nan 8.150 nan 0.000 0.497 41 A N 0.607 123.388 122.820 -0.065 0.000 1.897 41 A HA 0.023 4.343 4.320 -0.001 0.000 0.215 41 A C 2.472 180.037 177.584 -0.033 0.000 1.181 41 A CA 1.980 53.995 52.037 -0.037 0.000 0.620 41 A CB -1.177 17.807 19.000 -0.027 0.000 0.821 41 A HN 1.403 nan 8.150 nan 0.000 0.443 42 S N -1.337 114.335 115.700 -0.046 0.000 2.380 42 S HA -0.337 4.132 4.470 -0.001 0.000 0.229 42 S C 1.097 175.707 174.600 0.015 0.000 1.050 42 S CA 2.218 60.403 58.200 -0.025 0.000 1.100 42 S CB -0.343 62.834 63.200 -0.039 0.000 0.984 42 S HN 0.597 nan 8.310 nan 0.000 0.434 43 Q N -0.246 119.559 119.800 0.008 0.000 2.503 43 Q HA -0.135 4.204 4.340 -0.001 0.000 0.267 43 Q C -0.475 175.702 176.000 0.294 0.000 1.030 43 Q CA 1.199 57.078 55.803 0.126 0.000 1.041 43 Q CB -1.721 27.078 28.738 0.103 0.000 1.406 43 Q HN 0.777 nan 8.270 nan 0.000 0.524 44 R N -0.751 119.919 120.500 0.283 0.000 2.774 44 R HA 0.613 4.952 4.340 -0.001 0.000 0.272 44 R C -0.091 176.457 176.300 0.412 0.000 1.000 44 R CA -1.283 55.004 56.100 0.312 0.000 0.906 44 R CB 0.767 31.162 30.300 0.158 0.000 1.227 44 R HN 0.062 nan 8.270 nan 0.000 0.468 45 M N 2.126 121.956 119.600 0.383 0.000 2.268 45 M HA 0.077 4.556 4.480 -0.001 0.000 0.349 45 M C -0.749 175.757 176.300 0.343 0.000 1.485 45 M CA 0.999 56.544 55.300 0.409 0.000 1.094 45 M CB 0.254 33.074 32.600 0.367 0.000 1.843 45 M HN 0.381 nan 8.290 nan 0.000 0.460 46 E N 7.131 127.453 120.200 0.204 0.000 2.191 46 E HA 0.475 4.824 4.350 -0.001 0.000 0.274 46 E C -2.453 174.177 176.600 0.050 0.000 0.948 46 E CA -2.119 54.277 56.400 -0.008 0.000 0.802 46 E CB 0.758 30.428 29.700 -0.050 0.000 1.137 46 E HN 0.484 nan 8.360 nan 0.000 0.397 47 P HA 0.094 nan 4.420 nan 0.000 0.271 47 P C -0.211 177.059 177.300 -0.049 0.000 1.216 47 P CA -0.252 62.882 63.100 0.056 0.000 0.771 47 P CB 0.927 32.586 31.700 -0.070 0.000 0.864 48 R N 0.949 121.401 120.500 -0.079 0.000 2.549 48 R HA 0.495 4.835 4.340 -0.001 0.000 0.344 48 R C -0.039 176.146 176.300 -0.193 0.000 0.979 48 R CA -0.378 55.641 56.100 -0.135 0.000 1.140 48 R CB 0.542 30.749 30.300 -0.155 0.000 1.377 48 R HN 0.572 nan 8.270 nan 0.000 0.541 49 A N 0.464 123.110 122.820 -0.289 0.000 2.455 49 A HA 0.612 4.931 4.320 -0.001 0.000 0.300 49 A C -2.274 175.005 177.584 -0.509 0.000 1.040 49 A CA -1.208 50.523 52.037 -0.511 0.000 0.697 49 A CB 1.870 20.270 19.000 -1.000 0.000 1.265 49 A HN -0.175 nan 8.150 nan 0.000 0.407 50 P HA -0.160 nan 4.420 nan 0.000 0.216 50 P C 1.264 178.517 177.300 -0.077 0.000 1.153 50 P CA 1.800 64.811 63.100 -0.147 0.000 0.858 50 P CB -0.054 31.629 31.700 -0.029 0.000 0.789 51 W N -0.330 121.010 121.300 0.067 0.000 3.077 51 W HA 0.109 4.768 4.660 -0.001 0.000 0.245 51 W C 0.752 177.327 176.519 0.094 0.000 1.316 51 W CA 0.509 57.892 57.345 0.064 0.000 1.537 51 W CB -1.206 28.276 29.460 0.036 0.000 1.131 51 W HN -0.108 nan 8.180 nan 0.000 0.695 52 V N -1.918 118.026 119.914 0.050 0.000 3.431 52 V HA 0.076 4.196 4.120 -0.001 0.000 0.253 52 V C 1.945 178.242 176.094 0.339 0.000 1.184 52 V CA 0.947 63.358 62.300 0.184 0.000 1.104 52 V CB -0.534 31.346 31.823 0.095 0.000 0.799 52 V HN 0.040 nan 8.190 nan 0.000 0.462 53 E N 0.658 121.006 120.200 0.248 0.000 2.171 53 E HA -0.185 4.165 4.350 -0.001 0.000 0.197 53 E C 1.136 177.901 176.600 0.276 0.000 0.997 53 E CA 1.101 57.651 56.400 0.250 0.000 0.810 53 E CB -0.012 29.732 29.700 0.074 0.000 0.738 53 E HN 0.586 nan 8.360 nan 0.000 0.467 54 Q N 1.399 121.331 119.800 0.221 0.000 3.179 54 Q HA 0.065 4.405 4.340 -0.001 0.000 0.328 54 Q C -0.701 175.415 176.000 0.194 0.000 1.336 54 Q CA 0.554 56.468 55.803 0.186 0.000 0.939 54 Q CB 0.190 29.015 28.738 0.146 0.000 1.658 54 Q HN 0.174 nan 8.270 nan 0.000 0.486 55 E N -0.110 120.262 120.200 0.286 0.000 2.293 55 E HA 0.428 4.777 4.350 -0.001 0.000 0.270 55 E C -0.054 176.743 176.600 0.329 0.000 0.879 55 E CA -0.680 55.829 56.400 0.181 0.000 0.756 55 E CB 2.050 31.611 29.700 -0.231 0.000 1.208 55 E HN 0.367 nan 8.360 nan 0.000 0.428 56 G N 2.048 110.991 108.800 0.240 0.000 2.630 56 G HA2 0.108 4.067 3.960 -0.001 0.000 0.236 56 G HA3 0.108 4.067 3.960 -0.001 0.000 0.236 56 G C -1.690 173.449 174.900 0.397 0.000 1.248 56 G CA -0.739 44.524 45.100 0.273 0.000 0.844 56 G HN 0.269 nan 8.290 nan 0.000 0.588 57 P HA -0.065 nan 4.420 nan 0.000 0.220 57 P C 1.427 178.907 177.300 0.301 0.000 1.148 57 P CA 1.078 64.394 63.100 0.359 0.000 0.803 57 P CB 0.271 32.100 31.700 0.216 0.000 0.782 58 E N -1.304 119.035 120.200 0.232 0.000 2.204 58 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 58 E C 1.804 178.498 176.600 0.158 0.000 0.990 58 E CA 0.716 57.218 56.400 0.170 0.000 0.821 58 E CB -0.420 29.369 29.700 0.149 0.000 0.750 58 E HN 0.228 nan 8.360 nan 0.000 0.477 59 Y N -0.474 119.855 120.300 0.048 0.000 2.153 59 Y HA -0.183 4.367 4.550 -0.001 0.000 0.289 59 Y C 1.456 177.255 175.900 -0.168 0.000 1.127 59 Y CA 1.938 59.966 58.100 -0.120 0.000 1.131 59 Y CB -0.556 37.755 38.460 -0.248 0.000 0.995 59 Y HN 0.071 nan 8.280 nan 0.000 0.505 60 W N 0.897 122.329 121.300 0.221 0.000 2.525 60 W HA -0.076 4.583 4.660 -0.001 0.000 0.259 60 W C 1.816 178.330 176.519 -0.008 0.000 1.253 60 W CA 0.801 58.203 57.345 0.094 0.000 1.262 60 W CB -0.194 29.382 29.460 0.193 0.000 1.122 60 W HN 0.105 nan 8.180 nan 0.000 0.607 61 D N -0.229 120.279 120.400 0.179 0.000 2.123 61 D HA -0.133 4.506 4.640 -0.001 0.000 0.200 61 D C 2.125 178.420 176.300 -0.009 0.000 0.976 61 D CA 1.127 55.182 54.000 0.091 0.000 0.831 61 D CB -0.359 40.494 40.800 0.089 0.000 0.974 61 D HN 0.114 nan 8.370 nan 0.000 0.469 62 R N 0.837 121.287 120.500 -0.084 0.000 2.062 62 R HA -0.107 4.233 4.340 -0.001 0.000 0.231 62 R C 1.762 177.938 176.300 -0.208 0.000 1.136 62 R CA 1.060 57.072 56.100 -0.147 0.000 0.948 62 R CB 0.066 30.256 30.300 -0.183 0.000 0.845 62 R HN -0.014 nan 8.270 nan 0.000 0.430 63 E N 0.133 120.141 120.200 -0.321 0.000 2.130 63 E HA -0.174 4.176 4.350 -0.001 0.000 0.196 63 E C 1.914 178.401 176.600 -0.188 0.000 0.998 63 E CA 1.870 58.088 56.400 -0.303 0.000 0.806 63 E CB -0.439 29.029 29.700 -0.387 0.000 0.738 63 E HN 0.415 nan 8.360 nan 0.000 0.459 64 T N 1.029 115.526 114.554 -0.096 0.000 2.857 64 T HA -0.057 4.292 4.350 -0.001 0.000 0.266 64 T C 1.909 176.513 174.700 -0.161 0.000 1.048 64 T CA 0.804 62.852 62.100 -0.087 0.000 1.139 64 T CB -0.043 68.851 68.868 0.044 0.000 0.874 64 T HN 0.153 nan 8.240 nan 0.000 0.455 65 R N 1.216 121.641 120.500 -0.124 0.000 2.091 65 R HA -0.064 4.276 4.340 -0.001 0.000 0.238 65 R C 2.326 178.515 176.300 -0.186 0.000 1.136 65 R CA 1.331 57.356 56.100 -0.125 0.000 0.959 65 R CB -0.322 29.924 30.300 -0.091 0.000 0.856 65 R HN 0.337 nan 8.270 nan 0.000 0.437 66 N N 0.410 118.981 118.700 -0.216 0.000 2.058 66 N HA -0.124 4.615 4.740 -0.001 0.000 0.191 66 N C 1.771 177.059 175.510 -0.370 0.000 1.037 66 N CA 1.329 54.232 53.050 -0.245 0.000 0.848 66 N CB -0.194 38.164 38.487 -0.215 0.000 1.021 66 N HN 0.097 nan 8.380 nan 0.000 0.422 67 M N 1.274 120.569 119.600 -0.509 0.000 2.080 67 M HA -0.097 4.383 4.480 -0.001 0.000 0.260 67 M C 1.802 177.647 176.300 -0.759 0.000 1.068 67 M CA 1.372 56.146 55.300 -0.877 0.000 1.109 67 M CB -0.979 30.603 32.600 -1.696 0.000 1.342 67 M HN 0.139 nan 8.290 nan 0.000 0.405 68 K N -0.033 120.081 120.400 -0.476 0.000 2.057 68 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 68 K C 2.122 178.587 176.600 -0.225 0.000 1.049 68 K CA 1.444 57.600 56.287 -0.219 0.000 0.931 68 K CB -0.256 32.183 32.500 -0.101 0.000 0.714 68 K HN 0.314 nan 8.250 nan 0.000 0.440 69 A N 1.673 124.343 122.820 -0.250 0.000 1.898 69 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 69 A C 1.914 179.330 177.584 -0.280 0.000 1.181 69 A CA 1.325 53.236 52.037 -0.210 0.000 0.620 69 A CB -0.236 18.659 19.000 -0.175 0.000 0.819 69 A HN 0.171 nan 8.150 nan 0.000 0.442 70 E N -0.238 119.688 120.200 -0.456 0.000 2.110 70 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 70 E C 2.051 178.223 176.600 -0.714 0.000 0.988 70 E CA 1.729 57.728 56.400 -0.669 0.000 0.804 70 E CB -0.714 28.267 29.700 -1.198 0.000 0.745 70 E HN 0.612 nan 8.360 nan 0.000 0.458 71 T N 1.691 115.871 114.554 -0.622 0.000 2.867 71 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 71 T C 1.779 176.409 174.700 -0.117 0.000 1.057 71 T CA 0.828 62.764 62.100 -0.273 0.000 1.136 71 T CB 0.021 68.882 68.868 -0.013 0.000 0.874 71 T HN 0.049 nan 8.240 nan 0.000 0.466 72 Q N 1.056 120.782 119.800 -0.124 0.000 2.172 72 Q HA 0.069 4.408 4.340 -0.001 0.000 0.200 72 Q C 2.087 178.053 176.000 -0.056 0.000 0.964 72 Q CA 0.835 56.600 55.803 -0.064 0.000 0.855 72 Q CB -0.354 28.348 28.738 -0.060 0.000 0.918 72 Q HN 0.464 nan 8.270 nan 0.000 0.444 73 N N 0.859 119.507 118.700 -0.088 0.000 2.270 73 N HA -0.043 4.696 4.740 -0.001 0.000 0.181 73 N C 1.660 177.159 175.510 -0.018 0.000 1.016 73 N CA 1.019 54.039 53.050 -0.050 0.000 0.870 73 N CB -0.209 38.245 38.487 -0.057 0.000 0.979 73 N HN 0.189 nan 8.380 nan 0.000 0.431 74 A N 2.122 124.927 122.820 -0.026 0.000 1.884 74 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 74 A C -0.210 177.406 177.584 0.055 0.000 1.197 74 A CA 1.789 53.855 52.037 0.047 0.000 0.637 74 A CB -1.668 17.388 19.000 0.094 0.000 0.827 74 A HN 0.233 nan 8.150 nan 0.000 0.450 75 P HA -0.094 nan 4.420 nan 0.000 0.215 75 P C 1.611 178.921 177.300 0.017 0.000 1.153 75 P CA 1.523 64.647 63.100 0.040 0.000 0.853 75 P CB -0.204 31.517 31.700 0.035 0.000 0.788 76 V N 0.062 119.978 119.914 0.004 0.000 2.307 76 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 76 V C 2.176 178.250 176.094 -0.034 0.000 1.045 76 V CA 1.958 64.249 62.300 -0.015 0.000 1.024 76 V CB -1.402 30.415 31.823 -0.010 0.000 0.651 76 V HN 0.091 nan 8.190 nan 0.000 0.449 77 N N 0.655 119.350 118.700 -0.008 0.000 2.036 77 N HA -0.163 4.577 4.740 -0.001 0.000 0.195 77 N C 1.800 177.269 175.510 -0.067 0.000 1.037 77 N CA 1.615 54.654 53.050 -0.018 0.000 0.855 77 N CB -0.619 37.896 38.487 0.047 0.000 1.033 77 N HN 0.396 nan 8.380 nan 0.000 0.423 78 L N 0.596 121.815 121.223 -0.006 0.000 2.131 78 L HA -0.084 4.255 4.340 -0.001 0.000 0.210 78 L C 2.618 179.456 176.870 -0.052 0.000 1.092 78 L CA 0.916 55.766 54.840 0.017 0.000 0.759 78 L CB -0.245 41.868 42.059 0.089 0.000 0.903 78 L HN 0.141 nan 8.230 nan 0.000 0.435 79 R N 0.482 120.940 120.500 -0.070 0.000 2.093 79 R HA -0.076 4.263 4.340 -0.001 0.000 0.224 79 R C 1.782 177.952 176.300 -0.217 0.000 1.101 79 R CA 1.299 57.341 56.100 -0.098 0.000 0.979 79 R CB -0.384 29.881 30.300 -0.059 0.000 0.877 79 R HN 0.529 nan 8.270 nan 0.000 0.441 80 N N 0.163 118.691 118.700 -0.288 0.000 2.039 80 N HA -0.181 4.558 4.740 -0.001 0.000 0.193 80 N C 1.842 176.731 175.510 -1.036 0.000 1.044 80 N CA 1.256 53.974 53.050 -0.554 0.000 0.847 80 N CB -0.124 38.115 38.487 -0.412 0.000 1.030 80 N HN 0.003 nan 8.380 nan 0.000 0.422 81 L N 1.397 122.145 121.223 -0.792 0.000 2.127 81 L HA -0.119 4.220 4.340 -0.001 0.000 0.211 81 L C 2.425 179.020 176.870 -0.459 0.000 1.089 81 L CA 1.196 55.595 54.840 -0.735 0.000 0.757 81 L CB -0.449 41.143 42.059 -0.778 0.000 0.899 81 L HN 0.159 nan 8.230 nan 0.000 0.434 82 R N -0.225 120.077 120.500 -0.330 0.000 2.127 82 R HA -0.149 4.191 4.340 -0.001 0.000 0.238 82 R C 2.073 178.291 176.300 -0.137 0.000 1.134 82 R CA 1.468 57.465 56.100 -0.171 0.000 0.975 82 R CB -0.540 29.695 30.300 -0.109 0.000 0.865 82 R HN 0.501 nan 8.270 nan 0.000 0.447 83 G N -1.024 107.621 108.800 -0.258 0.000 2.453 83 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.215 83 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.215 83 G C 0.935 175.781 174.900 -0.090 0.000 1.147 83 G CA 0.053 45.050 45.100 -0.173 0.000 0.802 83 G HN 0.259 nan 8.290 nan 0.000 0.535 84 Y N -0.120 120.059 120.300 -0.202 0.000 2.274 84 Y HA 0.017 4.566 4.550 -0.001 0.000 0.290 84 Y C 1.789 177.453 175.900 -0.394 0.000 1.145 84 Y CA -0.083 57.805 58.100 -0.352 0.000 1.203 84 Y CB -0.640 37.493 38.460 -0.545 0.000 0.984 84 Y HN 0.288 nan 8.280 nan 0.000 0.533 85 Y N -0.303 120.038 120.300 0.068 0.000 2.485 85 Y HA 0.166 4.715 4.550 -0.001 0.000 0.260 85 Y C 0.910 176.834 175.900 0.040 0.000 1.173 85 Y CA -0.522 57.614 58.100 0.060 0.000 1.252 85 Y CB -0.453 38.053 38.460 0.077 0.000 1.123 85 Y HN 0.081 nan 8.280 nan 0.000 0.524 86 N N 1.504 120.273 118.700 0.115 0.000 2.727 86 N HA -0.246 4.494 4.740 -0.001 0.000 0.249 86 N C -0.971 174.594 175.510 0.091 0.000 1.048 86 N CA 0.611 53.709 53.050 0.079 0.000 0.714 86 N CB -0.986 37.545 38.487 0.074 0.000 0.959 86 N HN 0.505 nan 8.380 nan 0.000 0.544 87 Q N -0.029 119.824 119.800 0.090 0.000 2.241 87 Q HA 0.402 4.741 4.340 -0.001 0.000 0.254 87 Q C 0.394 176.444 176.000 0.084 0.000 0.917 87 Q CA -0.476 55.387 55.803 0.099 0.000 0.919 87 Q CB 1.316 30.105 28.738 0.085 0.000 1.237 87 Q HN 0.482 nan 8.270 nan 0.000 0.434 88 S N 1.198 116.958 115.700 0.100 0.000 2.584 88 S HA 0.025 4.495 4.470 -0.001 0.000 0.270 88 S C 0.282 174.937 174.600 0.092 0.000 1.346 88 S CA -0.583 57.664 58.200 0.079 0.000 1.018 88 S CB 0.665 63.907 63.200 0.070 0.000 0.899 88 S HN 0.564 nan 8.310 nan 0.000 0.542 89 E N 1.217 121.456 120.200 0.066 0.000 2.382 89 E HA 0.316 4.665 4.350 -0.001 0.000 0.190 89 E C 0.640 177.283 176.600 0.072 0.000 1.125 89 E CA 0.576 57.017 56.400 0.068 0.000 0.929 89 E CB -0.756 28.971 29.700 0.045 0.000 1.053 89 E HN 0.683 nan 8.360 nan 0.000 0.475 90 A N 0.242 123.108 122.820 0.076 0.000 2.606 90 A HA 0.611 4.931 4.320 -0.001 0.000 0.290 90 A C 0.685 178.301 177.584 0.052 0.000 1.174 90 A CA 0.005 52.078 52.037 0.059 0.000 0.958 90 A CB 0.283 19.309 19.000 0.044 0.000 1.194 90 A HN 0.214 nan 8.150 nan 0.000 0.526 91 G N -0.863 107.982 108.800 0.075 0.000 2.574 91 G HA2 0.514 4.473 3.960 -0.001 0.000 0.299 91 G HA3 0.514 4.473 3.960 -0.001 0.000 0.299 91 G C -0.667 174.183 174.900 -0.082 0.000 1.298 91 G CA -0.331 44.764 45.100 -0.010 0.000 0.952 91 G HN 0.101 nan 8.290 nan 0.000 0.477 92 S N 0.481 116.022 115.700 -0.264 0.000 2.554 92 S HA 0.640 5.110 4.470 -0.001 0.000 0.278 92 S C -0.601 173.654 174.600 -0.575 0.000 1.242 92 S CA -0.512 57.538 58.200 -0.250 0.000 1.051 92 S CB 0.704 63.807 63.200 -0.162 0.000 0.986 92 S HN 0.562 nan 8.310 nan 0.000 0.502 93 H N 0.315 119.364 119.070 -0.034 0.000 3.008 93 H HA 0.488 5.043 4.556 -0.001 0.000 0.354 93 H C -0.934 174.355 175.328 -0.066 0.000 1.252 93 H CA -0.583 55.405 56.048 -0.100 0.000 1.117 93 H CB 2.005 31.748 29.762 -0.031 0.000 1.857 93 H HN 0.467 nan 8.280 nan 0.000 0.547 94 T N 2.295 116.842 114.554 -0.012 0.000 2.881 94 T HA 0.487 4.837 4.350 -0.001 0.000 0.290 94 T C 0.162 174.918 174.700 0.094 0.000 1.000 94 T CA -0.586 61.531 62.100 0.028 0.000 0.978 94 T CB 1.119 69.974 68.868 -0.021 0.000 0.997 94 T HN 0.286 nan 8.240 nan 0.000 0.443 95 I N 3.114 123.786 120.570 0.169 0.000 2.389 95 I HA 0.372 4.541 4.170 -0.001 0.000 0.288 95 I C -0.058 176.174 176.117 0.192 0.000 0.999 95 I CA -0.725 60.696 61.300 0.201 0.000 1.129 95 I CB 1.782 39.899 38.000 0.195 0.000 1.288 95 I HN 0.420 nan 8.210 nan 0.000 0.444 96 Q N 5.501 125.412 119.800 0.185 0.000 2.266 96 Q HA 0.638 4.977 4.340 -0.001 0.000 0.261 96 Q C -0.696 175.430 176.000 0.211 0.000 0.985 96 Q CA -0.865 55.056 55.803 0.197 0.000 0.873 96 Q CB 2.977 31.812 28.738 0.162 0.000 1.306 96 Q HN 0.439 nan 8.270 nan 0.000 0.447 97 R N 2.250 122.879 120.500 0.215 0.000 2.538 97 R HA 0.463 4.802 4.340 -0.001 0.000 0.292 97 R C -1.626 174.677 176.300 0.006 0.000 1.008 97 R CA -0.442 55.726 56.100 0.113 0.000 0.896 97 R CB 1.265 31.623 30.300 0.097 0.000 1.187 97 R HN 0.519 nan 8.270 nan 0.000 0.440 98 M N 6.193 125.772 119.600 -0.035 0.000 2.253 98 M HA 0.349 4.829 4.480 -0.001 0.000 0.314 98 M C -1.956 174.296 176.300 -0.079 0.000 1.019 98 M CA -0.687 54.504 55.300 -0.182 0.000 0.932 98 M CB 1.451 33.977 32.600 -0.124 0.000 1.606 98 M HN 0.744 nan 8.290 nan 0.000 0.430 99 Y N 2.054 122.236 120.300 -0.196 0.000 2.615 99 Y HA 0.938 5.488 4.550 -0.001 0.000 0.341 99 Y C -0.513 175.482 175.900 0.158 0.000 1.089 99 Y CA -0.505 57.632 58.100 0.060 0.000 1.049 99 Y CB 1.317 39.838 38.460 0.102 0.000 1.296 99 Y HN 0.922 nan 8.280 nan 0.000 0.470 100 G N -0.575 108.516 108.800 0.485 0.000 2.324 100 G HA2 0.433 4.392 3.960 -0.001 0.000 0.293 100 G HA3 0.433 4.392 3.960 -0.001 0.000 0.293 100 G C -1.733 173.442 174.900 0.459 0.000 1.297 100 G CA -0.519 44.823 45.100 0.403 0.000 0.853 100 G HN 1.546 nan 8.290 nan 0.000 0.535 101 c N -0.680 118.128 118.600 0.346 0.000 2.634 101 c HA 0.864 5.433 4.570 -0.001 0.000 0.313 101 c C -1.075 173.162 174.090 0.245 0.000 1.198 101 c CA -1.307 55.182 56.329 0.266 0.000 1.605 101 c CB 1.604 44.213 42.510 0.164 0.000 2.196 101 c HN 0.644 nan 8.230 nan 0.000 0.486 102 D N 1.937 122.464 120.400 0.212 0.000 2.256 102 D HA 0.501 5.141 4.640 -0.001 0.000 0.240 102 D C -0.611 175.757 176.300 0.114 0.000 1.062 102 D CA -0.013 54.095 54.000 0.179 0.000 0.832 102 D CB 1.799 42.716 40.800 0.196 0.000 1.135 102 D HN 0.648 nan 8.370 nan 0.000 0.484 103 L N 2.532 123.825 121.223 0.117 0.000 2.264 103 L HA 0.573 4.912 4.340 -0.001 0.000 0.289 103 L C 0.476 177.392 176.870 0.076 0.000 1.044 103 L CA -0.213 54.682 54.840 0.091 0.000 0.807 103 L CB 1.027 43.152 42.059 0.109 0.000 1.192 103 L HN 0.349 nan 8.230 nan 0.000 0.425 104 G N 4.730 113.558 108.800 0.046 0.000 2.537 104 G HA2 0.399 4.358 3.960 -0.001 0.000 0.273 104 G HA3 0.399 4.358 3.960 -0.001 0.000 0.273 104 G C -1.963 172.956 174.900 0.031 0.000 1.189 104 G CA -1.011 44.107 45.100 0.030 0.000 0.881 104 G HN 0.658 nan 8.290 nan 0.000 0.535 105 P HA -0.035 nan 4.420 nan 0.000 0.228 105 P C 0.967 178.275 177.300 0.014 0.000 1.151 105 P CA 1.155 64.266 63.100 0.017 0.000 0.770 105 P CB 0.245 31.947 31.700 0.003 0.000 0.786 106 D N -2.122 118.283 120.400 0.009 0.000 2.339 106 D HA 0.089 4.728 4.640 -0.001 0.000 0.217 106 D C 1.396 177.696 176.300 -0.000 0.000 1.050 106 D CA 0.551 54.552 54.000 0.002 0.000 0.856 106 D CB -0.810 39.989 40.800 -0.002 0.000 0.922 106 D HN 0.170 nan 8.370 nan 0.000 0.518 107 G N 0.417 109.221 108.800 0.007 0.000 2.143 107 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.249 107 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.249 107 G C 0.255 175.151 174.900 -0.006 0.000 0.981 107 G CA 0.154 45.254 45.100 -0.000 0.000 0.665 107 G HN 0.558 nan 8.290 nan 0.000 0.528 108 R N -1.069 119.430 120.500 -0.002 0.000 2.902 108 R HA 0.710 5.049 4.340 -0.001 0.000 0.258 108 R C 0.050 176.350 176.300 0.001 0.000 1.071 108 R CA -1.153 54.943 56.100 -0.007 0.000 1.024 108 R CB 0.820 31.113 30.300 -0.011 0.000 1.184 108 R HN 0.246 nan 8.270 nan 0.000 0.492 109 L N 3.260 124.480 121.223 -0.004 0.000 2.597 109 L HA 0.007 4.346 4.340 -0.001 0.000 0.271 109 L C 0.454 177.324 176.870 -0.001 0.000 1.157 109 L CA 0.485 55.326 54.840 0.001 0.000 0.928 109 L CB 0.509 42.562 42.059 -0.009 0.000 1.216 109 L HN 0.690 nan 8.230 nan 0.000 0.481 110 L N 4.955 126.186 121.223 0.013 0.000 2.127 110 L HA 0.269 4.609 4.340 -0.001 0.000 0.203 110 L C 0.815 177.675 176.870 -0.016 0.000 1.080 110 L CA 0.991 55.835 54.840 0.007 0.000 0.768 110 L CB -0.203 41.872 42.059 0.027 0.000 0.924 110 L HN 0.827 nan 8.230 nan 0.000 0.444 111 R N -1.569 118.918 120.500 -0.022 0.000 2.604 111 R HA 0.520 4.860 4.340 -0.001 0.000 0.261 111 R C -1.079 175.110 176.300 -0.186 0.000 1.080 111 R CA -0.133 55.886 56.100 -0.134 0.000 0.917 111 R CB 1.024 31.220 30.300 -0.174 0.000 1.252 111 R HN 0.141 nan 8.270 nan 0.000 0.456 112 G N 1.810 110.433 108.800 -0.294 0.000 2.454 112 G HA2 0.647 4.606 3.960 -0.001 0.000 0.329 112 G HA3 0.647 4.606 3.960 -0.001 0.000 0.329 112 G C -1.774 172.908 174.900 -0.364 0.000 1.177 112 G CA -0.362 44.642 45.100 -0.160 0.000 0.951 112 G HN 0.389 nan 8.290 nan 0.000 0.485 113 Y N -1.151 119.295 120.300 0.244 0.000 2.524 113 Y HA 0.588 5.138 4.550 -0.001 0.000 0.347 113 Y C -0.356 175.793 175.900 0.414 0.000 1.005 113 Y CA -0.761 57.492 58.100 0.255 0.000 1.025 113 Y CB 2.995 41.562 38.460 0.178 0.000 1.275 113 Y HN 0.792 nan 8.280 nan 0.000 0.460 114 H N 2.073 121.363 119.070 0.368 0.000 3.225 114 H HA 0.294 4.850 4.556 -0.001 0.000 0.338 114 H C -1.777 173.740 175.328 0.315 0.000 1.433 114 H CA -0.501 55.702 56.048 0.258 0.000 1.648 114 H CB 0.641 30.344 29.762 -0.098 0.000 2.064 114 H HN 0.674 nan 8.280 nan 0.000 0.587 115 Q N 2.870 122.816 119.800 0.243 0.000 2.359 115 Q HA 0.708 5.047 4.340 -0.001 0.000 0.274 115 Q C -1.409 174.731 176.000 0.233 0.000 1.074 115 Q CA -1.272 54.721 55.803 0.316 0.000 0.810 115 Q CB 2.805 31.715 28.738 0.287 0.000 1.342 115 Q HN 0.367 nan 8.270 nan 0.000 0.427 116 S N 0.330 116.226 115.700 0.326 0.000 2.600 116 S HA 0.941 5.411 4.470 -0.001 0.000 0.300 116 S C -1.156 173.642 174.600 0.330 0.000 1.087 116 S CA -0.587 57.801 58.200 0.313 0.000 0.965 116 S CB 1.843 65.283 63.200 0.399 0.000 1.089 116 S HN 0.815 nan 8.310 nan 0.000 0.496 117 A N 1.194 124.179 122.820 0.275 0.000 2.454 117 A HA 0.772 5.092 4.320 -0.001 0.000 0.302 117 A C -2.078 175.656 177.584 0.251 0.000 1.079 117 A CA -0.529 51.670 52.037 0.271 0.000 0.731 117 A CB 1.153 20.266 19.000 0.188 0.000 1.299 117 A HN 0.762 nan 8.150 nan 0.000 0.413 118 Y N 1.351 121.703 120.300 0.087 0.000 2.338 118 Y HA 0.431 4.980 4.550 -0.001 0.000 0.328 118 Y C -0.363 175.542 175.900 0.010 0.000 0.965 118 Y CA -0.919 57.173 58.100 -0.013 0.000 1.208 118 Y CB 0.802 39.206 38.460 -0.095 0.000 1.132 118 Y HN 0.872 nan 8.280 nan 0.000 0.469 119 D N 4.378 124.572 120.400 -0.344 0.000 2.800 119 D HA -0.174 4.466 4.640 -0.001 0.000 0.232 119 D C 1.142 177.372 176.300 -0.117 0.000 1.137 119 D CA 1.825 55.646 54.000 -0.297 0.000 0.718 119 D CB -1.242 39.295 40.800 -0.438 0.000 1.084 119 D HN 1.227 nan 8.370 nan 0.000 0.432 120 G N -0.889 107.890 108.800 -0.035 0.000 2.176 120 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.253 120 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.253 120 G C 0.270 175.194 174.900 0.039 0.000 0.979 120 G CA 0.619 45.722 45.100 0.006 0.000 0.641 120 G HN 0.444 nan 8.290 nan 0.000 0.530 121 K N 0.778 121.217 120.400 0.065 0.000 2.207 121 K HA 0.371 4.690 4.320 -0.001 0.000 0.255 121 K C -0.719 175.984 176.600 0.172 0.000 0.941 121 K CA -1.013 55.335 56.287 0.101 0.000 0.825 121 K CB 1.130 33.683 32.500 0.089 0.000 1.119 121 K HN 0.061 nan 8.250 nan 0.000 0.430 122 D N 1.875 122.371 120.400 0.159 0.000 2.583 122 D HA -0.136 4.503 4.640 -0.001 0.000 0.232 122 D C 0.214 176.669 176.300 0.259 0.000 1.128 122 D CA 0.842 54.958 54.000 0.192 0.000 0.859 122 D CB 0.341 41.227 40.800 0.144 0.000 1.169 122 D HN 0.489 nan 8.370 nan 0.000 0.481 123 Y N 3.097 123.488 120.300 0.153 0.000 2.624 123 Y HA 0.377 4.927 4.550 -0.001 0.000 0.260 123 Y C 0.251 176.209 175.900 0.097 0.000 1.090 123 Y CA 0.094 58.282 58.100 0.146 0.000 1.347 123 Y CB 0.561 39.124 38.460 0.173 0.000 1.349 123 Y HN 0.430 nan 8.280 nan 0.000 0.502 124 I N 0.651 121.300 120.570 0.133 0.000 2.894 124 I HA 0.680 4.849 4.170 -0.001 0.000 0.302 124 I C -1.875 174.442 176.117 0.334 0.000 1.188 124 I CA -1.062 60.270 61.300 0.054 0.000 1.014 124 I CB 2.149 40.032 38.000 -0.194 0.000 1.242 124 I HN 0.200 nan 8.210 nan 0.000 0.430 125 A N 6.067 129.142 122.820 0.425 0.000 2.517 125 A HA 0.581 4.900 4.320 -0.001 0.000 0.297 125 A C -1.737 176.165 177.584 0.531 0.000 1.050 125 A CA -0.497 51.839 52.037 0.499 0.000 0.694 125 A CB 1.500 20.687 19.000 0.311 0.000 1.277 125 A HN 0.647 nan 8.150 nan 0.000 0.400 126 L N 2.247 123.718 121.223 0.414 0.000 2.455 126 L HA 0.260 4.599 4.340 -0.001 0.000 0.272 126 L C 0.211 177.037 176.870 -0.072 0.000 1.174 126 L CA 0.158 54.881 54.840 -0.195 0.000 0.869 126 L CB 0.045 41.854 42.059 -0.416 0.000 1.130 126 L HN 0.730 nan 8.230 nan 0.000 0.474 127 N N 2.941 121.548 118.700 -0.155 0.000 2.354 127 N HA -0.010 4.730 4.740 -0.001 0.000 0.246 127 N C 0.640 176.088 175.510 -0.102 0.000 1.285 127 N CA -0.145 52.857 53.050 -0.080 0.000 0.925 127 N CB 0.401 38.843 38.487 -0.076 0.000 1.174 127 N HN 0.708 nan 8.380 nan 0.000 0.478 128 E N -0.015 120.139 120.200 -0.077 0.000 2.338 128 E HA -0.182 4.167 4.350 -0.001 0.000 0.197 128 E C 0.225 176.767 176.600 -0.098 0.000 1.007 128 E CA 0.873 57.214 56.400 -0.099 0.000 0.849 128 E CB 0.099 29.753 29.700 -0.076 0.000 0.774 128 E HN 0.531 nan 8.360 nan 0.000 0.506 129 D N 0.085 120.429 120.400 -0.093 0.000 2.355 129 D HA -0.143 4.497 4.640 -0.001 0.000 0.218 129 D C 1.078 177.311 176.300 -0.110 0.000 1.004 129 D CA 0.195 54.142 54.000 -0.088 0.000 0.880 129 D CB -0.314 40.441 40.800 -0.074 0.000 0.911 129 D HN 0.350 nan 8.370 nan 0.000 0.528 130 L N -1.406 119.729 121.223 -0.148 0.000 4.179 130 L HA -0.301 4.038 4.340 -0.001 0.000 0.418 130 L C 1.075 177.817 176.870 -0.213 0.000 1.168 130 L CA 0.644 55.379 54.840 -0.175 0.000 0.972 130 L CB -1.498 40.503 42.059 -0.097 0.000 2.005 130 L HN 0.188 nan 8.230 nan 0.000 0.935 131 R N -1.091 119.275 120.500 -0.223 0.000 2.521 131 R HA 0.212 4.551 4.340 -0.001 0.000 0.289 131 R C 0.474 176.638 176.300 -0.226 0.000 0.936 131 R CA 0.759 56.749 56.100 -0.185 0.000 1.089 131 R CB 1.113 31.352 30.300 -0.101 0.000 1.348 131 R HN 0.460 nan 8.270 nan 0.000 0.536 132 S N -1.183 114.326 115.700 -0.319 0.000 2.618 132 S HA 0.560 5.029 4.470 -0.001 0.000 0.277 132 S C -1.361 173.008 174.600 -0.384 0.000 1.138 132 S CA -1.003 57.044 58.200 -0.256 0.000 0.844 132 S CB 1.381 64.532 63.200 -0.081 0.000 1.127 132 S HN 0.170 nan 8.310 nan 0.000 0.474 133 W N 0.226 121.548 121.300 0.036 0.000 2.647 133 W HA 0.651 5.310 4.660 -0.001 0.000 0.353 133 W C -0.383 176.145 176.519 0.015 0.000 1.080 133 W CA -0.576 56.797 57.345 0.047 0.000 1.208 133 W CB 2.043 31.538 29.460 0.058 0.000 1.396 133 W HN 0.580 nan 8.180 nan 0.000 0.573 134 T N 2.289 117.015 114.554 0.287 0.000 2.833 134 T HA 0.592 4.942 4.350 -0.001 0.000 0.297 134 T C -0.380 174.371 174.700 0.086 0.000 1.015 134 T CA -0.464 61.722 62.100 0.144 0.000 0.963 134 T CB 0.542 69.476 68.868 0.110 0.000 0.955 134 T HN 0.487 nan 8.240 nan 0.000 0.449 135 A N 2.197 125.014 122.820 -0.006 0.000 2.309 135 A HA 0.766 5.086 4.320 -0.001 0.000 0.298 135 A C 1.430 178.949 177.584 -0.108 0.000 1.165 135 A CA -0.421 51.533 52.037 -0.138 0.000 0.821 135 A CB 0.465 19.331 19.000 -0.223 0.000 1.102 135 A HN 0.939 nan 8.150 nan 0.000 0.500 136 A N 1.982 124.719 122.820 -0.138 0.000 1.969 136 A HA 0.253 4.573 4.320 -0.001 0.000 0.218 136 A C 0.677 178.241 177.584 -0.034 0.000 1.169 136 A CA 1.925 53.937 52.037 -0.042 0.000 0.635 136 A CB -0.432 18.579 19.000 0.019 0.000 0.810 136 A HN 0.998 nan 8.150 nan 0.000 0.445 137 D N -4.972 115.372 120.400 -0.092 0.000 2.768 137 D HA 0.273 4.913 4.640 -0.001 0.000 0.327 137 D C 0.352 176.566 176.300 -0.143 0.000 1.302 137 D CA -0.694 53.270 54.000 -0.061 0.000 0.897 137 D CB -0.235 40.590 40.800 0.040 0.000 1.420 137 D HN -0.189 nan 8.370 nan 0.000 0.494 138 M N 0.021 119.547 119.600 -0.123 0.000 2.358 138 M HA 0.030 4.510 4.480 -0.001 0.000 0.264 138 M C 1.845 177.972 176.300 -0.288 0.000 1.064 138 M CA 1.528 56.722 55.300 -0.177 0.000 1.093 138 M CB -1.364 31.159 32.600 -0.128 0.000 1.401 138 M HN 0.682 nan 8.290 nan 0.000 0.440 139 A N 0.251 122.885 122.820 -0.311 0.000 1.855 139 A HA 0.029 4.348 4.320 -0.001 0.000 0.215 139 A C 2.409 179.668 177.584 -0.541 0.000 1.191 139 A CA 1.951 53.689 52.037 -0.498 0.000 0.613 139 A CB -0.954 17.620 19.000 -0.709 0.000 0.829 139 A HN 0.451 nan 8.150 nan 0.000 0.442 140 A N -1.025 121.494 122.820 -0.503 0.000 2.024 140 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 140 A C 2.062 179.267 177.584 -0.632 0.000 1.164 140 A CA 1.812 53.328 52.037 -0.868 0.000 0.643 140 A CB -0.533 17.792 19.000 -1.125 0.000 0.806 140 A HN 0.646 nan 8.150 nan 0.000 0.451 141 Q N -0.377 119.142 119.800 -0.469 0.000 2.291 141 Q HA -0.131 4.208 4.340 -0.001 0.000 0.205 141 Q C 1.626 177.376 176.000 -0.418 0.000 0.970 141 Q CA 1.143 56.720 55.803 -0.376 0.000 0.876 141 Q CB -0.082 28.500 28.738 -0.259 0.000 0.935 141 Q HN 0.656 nan 8.270 nan 0.000 0.455 142 N N -0.578 117.789 118.700 -0.555 0.000 2.104 142 N HA -0.128 4.611 4.740 -0.001 0.000 0.190 142 N C 1.608 176.811 175.510 -0.511 0.000 1.024 142 N CA 1.792 54.475 53.050 -0.612 0.000 0.853 142 N CB -0.420 37.363 38.487 -1.174 0.000 1.008 142 N HN 0.203 nan 8.380 nan 0.000 0.424 143 T N 1.088 115.298 114.554 -0.574 0.000 2.737 143 T HA -0.149 4.201 4.350 -0.001 0.000 0.265 143 T C 1.896 176.087 174.700 -0.848 0.000 1.038 143 T CA 1.032 62.727 62.100 -0.676 0.000 1.144 143 T CB -0.213 68.219 68.868 -0.728 0.000 0.866 143 T HN 0.343 nan 8.240 nan 0.000 0.434 144 Q N 0.814 120.191 119.800 -0.705 0.000 2.135 144 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 144 Q C 2.396 178.208 176.000 -0.313 0.000 0.981 144 Q CA 1.408 56.881 55.803 -0.549 0.000 0.856 144 Q CB -0.041 28.492 28.738 -0.342 0.000 0.902 144 Q HN 0.421 nan 8.270 nan 0.000 0.425 145 R N -0.164 120.177 120.500 -0.265 0.000 2.115 145 R HA -0.079 4.261 4.340 -0.001 0.000 0.230 145 R C 2.285 178.524 176.300 -0.101 0.000 1.111 145 R CA 1.431 57.441 56.100 -0.149 0.000 0.976 145 R CB 0.067 30.278 30.300 -0.149 0.000 0.870 145 R HN 0.199 nan 8.270 nan 0.000 0.445 146 K N -0.600 119.712 120.400 -0.147 0.000 2.007 146 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 146 K C 1.717 178.392 176.600 0.126 0.000 1.047 146 K CA 1.138 57.411 56.287 -0.023 0.000 0.937 146 K CB -0.042 32.441 32.500 -0.028 0.000 0.718 146 K HN 0.186 nan 8.250 nan 0.000 0.438 147 W N 1.923 123.103 121.300 -0.201 0.000 2.465 147 W HA -0.030 4.629 4.660 -0.001 0.000 0.268 147 W C 1.633 178.116 176.519 -0.060 0.000 1.242 147 W CA 0.442 57.656 57.345 -0.218 0.000 1.248 147 W CB -0.558 28.563 29.460 -0.564 0.000 1.118 147 W HN 0.241 nan 8.180 nan 0.000 0.587 148 E N -0.110 120.189 120.200 0.164 0.000 2.076 148 E HA -0.069 4.280 4.350 -0.001 0.000 0.190 148 E C 2.363 179.033 176.600 0.118 0.000 0.979 148 E CA 1.159 57.666 56.400 0.179 0.000 0.807 148 E CB -0.292 29.486 29.700 0.131 0.000 0.761 148 E HN 0.083 nan 8.360 nan 0.000 0.454 149 A N 1.231 124.098 122.820 0.080 0.000 1.972 149 A HA -0.057 4.263 4.320 -0.001 0.000 0.219 149 A C 2.198 179.819 177.584 0.060 0.000 1.169 149 A CA 1.556 53.627 52.037 0.056 0.000 0.635 149 A CB -0.309 18.713 19.000 0.036 0.000 0.810 149 A HN 0.254 nan 8.150 nan 0.000 0.446 150 A N -1.253 121.613 122.820 0.078 0.000 2.307 150 A HA 0.442 4.762 4.320 -0.001 0.000 0.218 150 A C 1.527 179.146 177.584 0.058 0.000 1.228 150 A CA 0.871 52.942 52.037 0.057 0.000 0.857 150 A CB -1.131 17.898 19.000 0.049 0.000 0.897 150 A HN 1.822 nan 8.150 nan 0.000 0.495 151 G N 0.258 109.111 108.800 0.088 0.000 2.371 151 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.299 151 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.299 151 G C 0.484 175.441 174.900 0.094 0.000 1.014 151 G CA 0.840 45.996 45.100 0.094 0.000 1.097 151 G HN 0.551 nan 8.290 nan 0.000 0.512 152 E N -0.229 120.056 120.200 0.142 0.000 2.230 152 E HA 0.337 4.686 4.350 -0.001 0.000 0.192 152 E C 2.641 179.351 176.600 0.183 0.000 0.987 152 E CA 1.671 58.123 56.400 0.086 0.000 0.841 152 E CB -0.300 29.354 29.700 -0.076 0.000 0.783 152 E HN 0.801 nan 8.360 nan 0.000 0.481 153 A N 1.093 124.091 122.820 0.297 0.000 1.837 153 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 153 A C 1.081 178.648 177.584 -0.028 0.000 1.210 153 A CA 1.748 53.793 52.037 0.014 0.000 0.632 153 A CB -1.085 17.866 19.000 -0.082 0.000 0.843 153 A HN 0.444 nan 8.150 nan 0.000 0.448 154 E N -1.673 118.528 120.200 0.002 0.000 2.404 154 E HA 0.314 4.663 4.350 -0.001 0.000 0.261 154 E C 0.145 176.762 176.600 0.028 0.000 1.074 154 E CA 0.394 56.798 56.400 0.007 0.000 0.917 154 E CB 0.538 30.242 29.700 0.006 0.000 0.965 154 E HN 0.531 nan 8.360 nan 0.000 0.433 155 Q N -0.356 119.461 119.800 0.029 0.000 2.430 155 Q HA -0.284 4.056 4.340 -0.001 0.000 0.226 155 Q C -0.381 175.654 176.000 0.058 0.000 0.681 155 Q CA 1.764 57.586 55.803 0.032 0.000 1.295 155 Q CB -1.906 26.841 28.738 0.015 0.000 1.294 155 Q HN 0.933 nan 8.270 nan 0.000 0.805 156 H N -1.671 117.381 119.070 -0.029 0.000 3.412 156 H HA 0.249 4.804 4.556 -0.001 0.000 0.233 156 H C 1.542 176.906 175.328 0.061 0.000 0.953 156 H CA 0.365 56.394 56.048 -0.032 0.000 1.049 156 H CB 0.314 29.983 29.762 -0.155 0.000 1.406 156 H HN 0.254 nan 8.280 nan 0.000 0.557 157 R N 0.780 121.313 120.500 0.054 0.000 2.081 157 R HA -0.079 4.261 4.340 -0.001 0.000 0.235 157 R C 1.549 177.851 176.300 0.003 0.000 1.131 157 R CA 1.924 58.030 56.100 0.011 0.000 0.960 157 R CB -0.010 30.282 30.300 -0.014 0.000 0.856 157 R HN 0.169 nan 8.270 nan 0.000 0.436 158 T N 0.229 114.793 114.554 0.017 0.000 2.720 158 T HA -0.216 4.134 4.350 -0.001 0.000 0.268 158 T C 1.383 176.098 174.700 0.025 0.000 1.037 158 T CA 1.694 63.805 62.100 0.018 0.000 1.144 158 T CB -0.478 68.406 68.868 0.027 0.000 0.864 158 T HN 0.439 nan 8.240 nan 0.000 0.444 159 Y N 1.725 121.963 120.300 -0.102 0.000 2.114 159 Y HA -0.068 4.482 4.550 -0.001 0.000 0.284 159 Y C 2.056 177.900 175.900 -0.094 0.000 1.143 159 Y CA 1.190 59.221 58.100 -0.114 0.000 1.135 159 Y CB -0.515 37.812 38.460 -0.220 0.000 0.980 159 Y HN 0.081 nan 8.280 nan 0.000 0.499 160 L N 0.215 121.426 121.223 -0.019 0.000 2.079 160 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 160 L C 2.119 178.941 176.870 -0.080 0.000 1.081 160 L CA 1.868 56.684 54.840 -0.039 0.000 0.752 160 L CB -0.464 41.622 42.059 0.045 0.000 0.896 160 L HN 0.361 nan 8.230 nan 0.000 0.433 161 E N -1.043 119.118 120.200 -0.065 0.000 2.442 161 E HA 0.001 4.350 4.350 -0.001 0.000 0.195 161 E C 1.643 178.203 176.600 -0.066 0.000 1.030 161 E CA 0.460 56.829 56.400 -0.051 0.000 0.869 161 E CB 0.319 29.999 29.700 -0.034 0.000 0.857 161 E HN 0.532 nan 8.360 nan 0.000 0.505 162 G N 0.726 109.469 108.800 -0.096 0.000 2.478 162 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.211 162 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.211 162 G C 1.101 175.939 174.900 -0.103 0.000 1.726 162 G CA -0.150 44.902 45.100 -0.080 0.000 0.725 162 G HN -0.014 nan 8.290 nan 0.000 0.654 163 E N -0.326 119.795 120.200 -0.133 0.000 2.077 163 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 163 E C 2.466 178.980 176.600 -0.143 0.000 0.989 163 E CA 1.181 57.548 56.400 -0.055 0.000 0.800 163 E CB -0.222 29.490 29.700 0.020 0.000 0.746 163 E HN 0.379 nan 8.360 nan 0.000 0.452 164 c N 0.561 118.823 118.600 -0.562 0.000 2.403 164 c HA -0.138 4.432 4.570 -0.001 0.000 0.277 164 c C 2.327 176.397 174.090 -0.033 0.000 1.248 164 c CA 0.584 56.726 56.329 -0.313 0.000 1.762 164 c CB -0.800 41.543 42.510 -0.279 0.000 2.014 164 c HN 0.340 nan 8.230 nan 0.000 0.486 165 L N 0.706 121.887 121.223 -0.070 0.000 2.162 165 L HA 0.093 4.432 4.340 -0.001 0.000 0.205 165 L C 2.532 179.370 176.870 -0.054 0.000 1.086 165 L CA 1.803 56.624 54.840 -0.032 0.000 0.778 165 L CB -1.323 40.710 42.059 -0.044 0.000 0.928 165 L HN 0.476 nan 8.230 nan 0.000 0.446 166 E N -2.078 118.078 120.200 -0.074 0.000 2.107 166 E HA -0.233 4.116 4.350 -0.001 0.000 0.191 166 E C 2.025 178.461 176.600 -0.273 0.000 0.982 166 E CA 1.215 57.510 56.400 -0.175 0.000 0.809 166 E CB -0.158 29.420 29.700 -0.204 0.000 0.756 166 E HN 0.452 nan 8.360 nan 0.000 0.459 167 W N 0.502 121.662 121.300 -0.233 0.000 2.518 167 W HA -0.007 4.652 4.660 -0.001 0.000 0.273 167 W C 2.014 178.197 176.519 -0.560 0.000 1.247 167 W CA -0.028 57.059 57.345 -0.430 0.000 1.288 167 W CB -0.169 29.091 29.460 -0.333 0.000 1.107 167 W HN 0.110 nan 8.180 nan 0.000 0.586 168 L N 1.222 122.429 121.223 -0.026 0.000 2.017 168 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 168 L C 2.286 179.093 176.870 -0.106 0.000 1.073 168 L CA 1.942 56.795 54.840 0.023 0.000 0.745 168 L CB -0.900 41.208 42.059 0.082 0.000 0.894 168 L HN -0.079 nan 8.230 nan 0.000 0.432 169 R N -0.676 119.738 120.500 -0.142 0.000 2.105 169 R HA -0.212 4.127 4.340 -0.001 0.000 0.239 169 R C 2.409 178.570 176.300 -0.232 0.000 1.135 169 R CA 1.708 57.702 56.100 -0.178 0.000 0.967 169 R CB -0.491 29.714 30.300 -0.159 0.000 0.861 169 R HN 0.431 nan 8.270 nan 0.000 0.442 170 R N 0.261 120.573 120.500 -0.314 0.000 2.070 170 R HA -0.185 4.154 4.340 -0.001 0.000 0.233 170 R C 1.843 178.003 176.300 -0.234 0.000 1.137 170 R CA 1.654 57.545 56.100 -0.347 0.000 0.945 170 R CB -0.417 29.544 30.300 -0.564 0.000 0.845 170 R HN 0.142 nan 8.270 nan 0.000 0.430 171 Y N 1.028 121.226 120.300 -0.170 0.000 2.165 171 Y HA -0.178 4.371 4.550 -0.001 0.000 0.286 171 Y C 2.170 177.708 175.900 -0.602 0.000 1.155 171 Y CA 1.117 59.008 58.100 -0.349 0.000 1.164 171 Y CB -0.650 37.571 38.460 -0.398 0.000 0.978 171 Y HN 0.074 nan 8.280 nan 0.000 0.513 172 L N -0.463 120.571 121.223 -0.314 0.000 2.131 172 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 172 L C 2.436 179.112 176.870 -0.324 0.000 1.092 172 L CA 1.642 56.245 54.840 -0.396 0.000 0.759 172 L CB -0.351 41.471 42.059 -0.396 0.000 0.903 172 L HN 0.152 nan 8.230 nan 0.000 0.435 173 E N 0.500 120.554 120.200 -0.243 0.000 2.051 173 E HA -0.156 4.193 4.350 -0.001 0.000 0.189 173 E C 1.870 178.380 176.600 -0.150 0.000 0.979 173 E CA 1.205 57.499 56.400 -0.176 0.000 0.803 173 E CB 0.007 29.618 29.700 -0.148 0.000 0.761 173 E HN 0.291 nan 8.360 nan 0.000 0.451 174 N N -0.259 118.359 118.700 -0.137 0.000 2.331 174 N HA -0.021 4.719 4.740 -0.001 0.000 0.180 174 N C 1.264 176.732 175.510 -0.069 0.000 1.019 174 N CA 1.317 54.340 53.050 -0.045 0.000 0.881 174 N CB -0.196 38.334 38.487 0.071 0.000 0.972 174 N HN 0.279 nan 8.380 nan 0.000 0.435 175 G N -0.033 108.560 108.800 -0.345 0.000 3.393 175 G HA2 0.004 3.963 3.960 -0.001 0.000 0.255 175 G HA3 0.004 3.963 3.960 -0.001 0.000 0.255 175 G C 1.222 175.932 174.900 -0.316 0.000 1.097 175 G CA -0.337 44.459 45.100 -0.506 0.000 0.780 175 G HN 0.134 nan 8.290 nan 0.000 0.540 176 K N 0.676 120.945 120.400 -0.218 0.000 2.052 176 K HA -0.235 4.085 4.320 -0.001 0.000 0.215 176 K C 2.006 178.559 176.600 -0.079 0.000 1.053 176 K CA 1.880 58.080 56.287 -0.144 0.000 0.934 176 K CB 0.050 32.490 32.500 -0.101 0.000 0.717 176 K HN 0.223 nan 8.250 nan 0.000 0.450 177 E N -0.820 119.352 120.200 -0.046 0.000 2.333 177 E HA -0.125 4.225 4.350 -0.001 0.000 0.198 177 E C 1.651 178.248 176.600 -0.006 0.000 1.007 177 E CA 1.721 58.115 56.400 -0.011 0.000 0.845 177 E CB 0.106 29.811 29.700 0.008 0.000 0.766 177 E HN 0.640 nan 8.360 nan 0.000 0.507 178 T N -3.127 111.413 114.554 -0.024 0.000 3.098 178 T HA 0.159 4.509 4.350 -0.001 0.000 0.246 178 T C 1.874 176.528 174.700 -0.077 0.000 0.983 178 T CA -0.297 61.781 62.100 -0.037 0.000 1.094 178 T CB -0.453 68.419 68.868 0.007 0.000 1.035 178 T HN -0.008 nan 8.240 nan 0.000 0.456 179 L N 1.077 122.243 121.223 -0.094 0.000 2.079 179 L HA -0.058 4.281 4.340 -0.001 0.000 0.210 179 L C 2.451 179.375 176.870 0.090 0.000 1.081 179 L CA 1.528 56.340 54.840 -0.046 0.000 0.752 179 L CB -0.584 41.332 42.059 -0.238 0.000 0.896 179 L HN 0.400 nan 8.230 nan 0.000 0.433 180 Q N -0.567 119.255 119.800 0.036 0.000 2.204 180 Q HA 0.128 4.467 4.340 -0.001 0.000 0.209 180 Q C 0.294 176.362 176.000 0.114 0.000 0.861 180 Q CA -0.119 55.750 55.803 0.110 0.000 0.971 180 Q CB 0.625 29.384 28.738 0.035 0.000 1.095 180 Q HN 0.295 nan 8.270 nan 0.000 0.486 181 R N 0.953 121.516 120.500 0.106 0.000 2.393 181 R HA 0.575 4.914 4.340 -0.001 0.000 0.310 181 R C -1.289 175.132 176.300 0.203 0.000 0.968 181 R CA -0.193 55.976 56.100 0.114 0.000 0.867 181 R CB 1.169 31.507 30.300 0.064 0.000 1.124 181 R HN 0.029 nan 8.270 nan 0.000 0.450 182 A N 4.315 127.266 122.820 0.218 0.000 2.258 182 A HA 0.273 4.593 4.320 -0.001 0.000 0.316 182 A C -1.126 176.641 177.584 0.305 0.000 1.279 182 A CA -0.814 51.416 52.037 0.321 0.000 0.876 182 A CB 0.702 19.852 19.000 0.249 0.000 1.170 182 A HN 0.725 nan 8.150 nan 0.000 0.520 183 D N 5.170 125.786 120.400 0.360 0.000 2.316 183 D HA 0.331 4.970 4.640 -0.001 0.000 0.245 183 D C -2.353 174.097 176.300 0.249 0.000 1.171 183 D CA -1.096 53.061 54.000 0.262 0.000 0.856 183 D CB 1.160 42.096 40.800 0.226 0.000 1.090 183 D HN 0.300 nan 8.370 nan 0.000 0.476 184 P HA 0.180 nan 4.420 nan 0.000 0.275 184 P C -2.555 174.764 177.300 0.031 0.000 1.228 184 P CA -1.417 61.740 63.100 0.094 0.000 0.786 184 P CB 0.077 31.844 31.700 0.112 0.000 0.927 185 P HA 0.155 nan 4.420 nan 0.000 0.271 185 P C -0.537 176.803 177.300 0.067 0.000 1.216 185 P CA -0.003 63.114 63.100 0.028 0.000 0.771 185 P CB 0.666 32.240 31.700 -0.210 0.000 0.864 186 K N 1.631 122.109 120.400 0.130 0.000 2.258 186 K HA 0.411 4.730 4.320 -0.001 0.000 0.284 186 K C 0.589 177.268 176.600 0.131 0.000 1.051 186 K CA -0.312 56.048 56.287 0.121 0.000 0.923 186 K CB 0.496 33.076 32.500 0.133 0.000 1.046 186 K HN 0.486 nan 8.250 nan 0.000 0.474 187 T N 0.078 114.697 114.554 0.108 0.000 2.887 187 T HA 0.518 4.868 4.350 -0.001 0.000 0.288 187 T C -0.577 174.218 174.700 0.159 0.000 1.021 187 T CA -0.945 61.204 62.100 0.082 0.000 1.000 187 T CB 1.341 70.225 68.868 0.026 0.000 1.034 187 T HN 0.857 nan 8.240 nan 0.000 0.467 188 H N -1.233 117.956 119.070 0.198 0.000 2.932 188 H HA 0.686 5.242 4.556 -0.001 0.000 0.307 188 H C -2.145 173.368 175.328 0.308 0.000 1.391 188 H CA -1.058 55.107 56.048 0.195 0.000 1.130 188 H CB 1.162 31.003 29.762 0.131 0.000 1.836 188 H HN 0.584 nan 8.280 nan 0.000 0.522 189 V N 1.448 121.686 119.914 0.540 0.000 2.709 189 V HA 0.440 4.560 4.120 -0.001 0.000 0.308 189 V C 0.119 176.538 176.094 0.541 0.000 1.062 189 V CA -0.312 62.311 62.300 0.539 0.000 0.901 189 V CB 1.723 33.846 31.823 0.501 0.000 1.003 189 V HN 1.051 nan 8.190 nan 0.000 0.425 190 T N -0.181 114.638 114.554 0.442 0.000 2.932 190 T HA 0.622 4.971 4.350 -0.001 0.000 0.289 190 T C -0.862 173.746 174.700 -0.154 0.000 1.039 190 T CA -0.629 61.577 62.100 0.177 0.000 1.024 190 T CB 1.990 70.996 68.868 0.230 0.000 1.090 190 T HN 0.823 nan 8.240 nan 0.000 0.496 191 H N 1.270 119.957 119.070 -0.639 0.000 2.744 191 H HA 0.332 4.887 4.556 -0.001 0.000 0.339 191 H C -1.366 173.443 175.328 -0.865 0.000 1.004 191 H CA -0.586 54.929 56.048 -0.889 0.000 1.257 191 H CB 1.190 29.958 29.762 -1.657 0.000 1.552 191 H HN 0.760 nan 8.280 nan 0.000 0.522 192 H N 4.877 123.470 119.070 -0.796 0.000 2.689 192 H HA 0.244 4.799 4.556 -0.001 0.000 0.346 192 H C -2.670 172.268 175.328 -0.650 0.000 1.037 192 H CA -1.889 53.811 56.048 -0.580 0.000 1.234 192 H CB 2.266 31.841 29.762 -0.313 0.000 1.572 192 H HN 0.480 nan 8.280 nan 0.000 0.524 193 P HA 0.011 nan 4.420 nan 0.000 0.271 193 P C 0.701 177.911 177.300 -0.151 0.000 1.216 193 P CA -0.083 62.870 63.100 -0.246 0.000 0.771 193 P CB 1.530 33.157 31.700 -0.123 0.000 0.864 194 V N 1.484 121.318 119.914 -0.132 0.000 2.788 194 V HA 0.031 4.151 4.120 -0.001 0.000 0.241 194 V C 1.112 177.167 176.094 -0.066 0.000 1.083 194 V CA 1.905 64.148 62.300 -0.096 0.000 1.103 194 V CB 0.111 31.875 31.823 -0.099 0.000 0.800 194 V HN 0.770 nan 8.190 nan 0.000 0.476 195 S N -1.961 113.705 115.700 -0.057 0.000 3.287 195 S HA 0.328 4.798 4.470 -0.001 0.000 0.324 195 S C 0.093 174.679 174.600 -0.024 0.000 1.205 195 S CA -0.210 57.969 58.200 -0.035 0.000 1.020 195 S CB 1.112 64.294 63.200 -0.030 0.000 1.398 195 S HN 0.065 nan 8.310 nan 0.000 0.679 196 D N 0.203 120.596 120.400 -0.012 0.000 2.277 196 D HA 0.191 4.830 4.640 -0.001 0.000 0.209 196 D C 1.576 177.877 176.300 0.003 0.000 0.970 196 D CA 0.902 54.902 54.000 -0.000 0.000 0.874 196 D CB -0.110 40.691 40.800 0.003 0.000 0.982 196 D HN 0.405 nan 8.370 nan 0.000 0.504 197 Q N 0.065 119.863 119.800 -0.004 0.000 2.398 197 Q HA 0.173 4.512 4.340 -0.001 0.000 0.204 197 Q C -0.064 175.931 176.000 -0.009 0.000 0.932 197 Q CA 0.561 56.363 55.803 -0.001 0.000 0.916 197 Q CB 0.749 29.487 28.738 -0.002 0.000 1.024 197 Q HN 0.242 nan 8.270 nan 0.000 0.504 198 E N -1.545 118.640 120.200 -0.025 0.000 2.416 198 E HA 0.785 5.134 4.350 -0.001 0.000 0.273 198 E C -1.509 175.047 176.600 -0.074 0.000 0.935 198 E CA -0.882 55.487 56.400 -0.050 0.000 0.784 198 E CB 2.199 31.862 29.700 -0.062 0.000 1.301 198 E HN 0.045 nan 8.360 nan 0.000 0.454 199 A N 0.555 123.306 122.820 -0.116 0.000 2.602 199 A HA 0.691 5.010 4.320 -0.001 0.000 0.290 199 A C -1.209 176.224 177.584 -0.253 0.000 1.114 199 A CA -0.614 51.312 52.037 -0.185 0.000 0.683 199 A CB 2.077 21.020 19.000 -0.094 0.000 1.281 199 A HN 0.373 nan 8.150 nan 0.000 0.416 200 T N 1.470 115.822 114.554 -0.336 0.000 2.779 200 T HA 0.584 4.934 4.350 -0.001 0.000 0.280 200 T C -0.763 173.735 174.700 -0.336 0.000 0.987 200 T CA -0.066 61.855 62.100 -0.298 0.000 0.966 200 T CB 0.285 69.033 68.868 -0.199 0.000 0.933 200 T HN 0.418 nan 8.240 nan 0.000 0.442 201 L N 3.798 124.796 121.223 -0.376 0.000 2.305 201 L HA 0.600 4.940 4.340 -0.001 0.000 0.284 201 L C 0.268 177.050 176.870 -0.147 0.000 1.013 201 L CA -0.780 53.854 54.840 -0.344 0.000 0.819 201 L CB 1.469 43.133 42.059 -0.658 0.000 1.227 201 L HN 0.374 nan 8.230 nan 0.000 0.417 202 R N 2.873 123.427 120.500 0.091 0.000 2.437 202 R HA 0.445 4.785 4.340 -0.001 0.000 0.310 202 R C -1.223 175.284 176.300 0.345 0.000 0.955 202 R CA -0.434 55.770 56.100 0.173 0.000 0.851 202 R CB 1.630 31.854 30.300 -0.128 0.000 1.161 202 R HN 0.693 nan 8.270 nan 0.000 0.446 203 c N 6.433 125.266 118.600 0.389 0.000 2.285 203 c HA 0.531 5.101 4.570 -0.001 0.000 0.335 203 c C -0.858 173.227 174.090 -0.009 0.000 1.267 203 c CA -0.630 55.801 56.329 0.171 0.000 1.762 203 c CB -0.543 41.882 42.510 -0.142 0.000 2.365 203 c HN 0.898 nan 8.230 nan 0.000 0.527 204 W N 4.118 125.380 121.300 -0.064 0.000 2.496 204 W HA 0.617 5.276 4.660 -0.000 0.000 0.327 204 W C -0.015 176.443 176.519 -0.102 0.000 1.086 204 W CA -0.347 56.919 57.345 -0.131 0.000 1.222 204 W CB 1.489 30.569 29.460 -0.633 0.000 1.304 204 W HN 0.907 nan 8.180 nan 0.000 0.547 205 A N 4.345 127.353 122.820 0.313 0.000 2.385 205 A HA 0.818 5.137 4.320 -0.001 0.000 0.290 205 A C -1.527 176.376 177.584 0.533 0.000 1.094 205 A CA -0.573 51.613 52.037 0.249 0.000 0.729 205 A CB 0.553 19.544 19.000 -0.014 0.000 1.194 205 A HN 0.650 nan 8.150 nan 0.000 0.442 206 L N 1.249 122.743 121.223 0.453 0.000 2.354 206 L HA 0.736 5.076 4.340 -0.001 0.000 0.264 206 L C 1.169 178.231 176.870 0.320 0.000 1.008 206 L CA -0.390 54.685 54.840 0.391 0.000 0.819 206 L CB 2.088 44.307 42.059 0.266 0.000 1.339 206 L HN 1.268 nan 8.230 nan 0.000 0.420 207 G N 1.765 110.645 108.800 0.134 0.000 2.305 207 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.287 207 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.287 207 G C -0.335 174.635 174.900 0.116 0.000 1.036 207 G CA 0.709 45.846 45.100 0.062 0.000 0.887 207 G HN 0.545 nan 8.290 nan 0.000 0.505 208 F N -1.871 118.142 119.950 0.105 0.000 2.497 208 F HA 0.891 5.418 4.527 -0.001 0.000 0.331 208 F C -0.243 175.751 175.800 0.325 0.000 1.060 208 F CA -2.633 55.398 58.000 0.052 0.000 0.989 208 F CB 1.306 40.131 39.000 -0.292 0.000 1.245 208 F HN 0.168 nan 8.300 nan 0.000 0.486 209 Y N 2.024 122.584 120.300 0.434 0.000 2.480 209 Y HA 0.491 5.040 4.550 -0.001 0.000 0.329 209 Y C -2.973 173.264 175.900 0.562 0.000 1.127 209 Y CA -2.492 55.904 58.100 0.492 0.000 1.037 209 Y CB 2.269 40.924 38.460 0.325 0.000 1.320 209 Y HN 0.501 nan 8.280 nan 0.000 0.446 210 P HA 0.245 nan 4.420 nan 0.000 0.289 210 P C -0.073 177.200 177.300 -0.046 0.000 1.299 210 P CA 0.450 63.193 63.100 -0.594 0.000 0.766 210 P CB 0.883 32.265 31.700 -0.530 0.000 1.226 211 A N -0.803 121.740 122.820 -0.462 0.000 1.972 211 A HA -0.134 4.186 4.320 -0.001 0.000 0.219 211 A C 1.117 178.663 177.584 -0.063 0.000 1.169 211 A CA 1.184 52.869 52.037 -0.587 0.000 0.635 211 A CB -1.287 16.905 19.000 -1.347 0.000 0.810 211 A HN 0.603 nan 8.150 nan 0.000 0.446 212 E N 0.075 120.200 120.200 -0.123 0.000 2.585 212 E HA 0.287 4.637 4.350 -0.001 0.000 0.252 212 E C -0.454 176.142 176.600 -0.006 0.000 0.981 212 E CA 0.557 56.906 56.400 -0.086 0.000 0.943 212 E CB -0.210 29.408 29.700 -0.137 0.000 0.923 212 E HN 0.440 nan 8.360 nan 0.000 0.486 213 I N 2.898 123.449 120.570 -0.031 0.000 3.149 213 I HA 0.404 4.573 4.170 -0.001 0.000 0.310 213 I C -1.323 174.737 176.117 -0.094 0.000 1.343 213 I CA -0.530 60.727 61.300 -0.072 0.000 0.955 213 I CB 2.342 40.191 38.000 -0.251 0.000 1.309 213 I HN 0.463 nan 8.210 nan 0.000 0.478 214 T N 5.315 119.805 114.554 -0.106 0.000 2.949 214 T HA 0.530 4.880 4.350 -0.001 0.000 0.300 214 T C -0.987 173.655 174.700 -0.096 0.000 0.988 214 T CA -0.348 61.700 62.100 -0.087 0.000 0.993 214 T CB 1.075 69.904 68.868 -0.066 0.000 0.984 214 T HN 0.254 nan 8.240 nan 0.000 0.442 215 L N 3.989 125.154 121.223 -0.096 0.000 2.325 215 L HA 0.747 5.086 4.340 -0.001 0.000 0.281 215 L C 0.213 177.040 176.870 -0.073 0.000 1.004 215 L CA -0.736 54.039 54.840 -0.108 0.000 0.823 215 L CB 1.734 43.723 42.059 -0.117 0.000 1.236 215 L HN 0.756 nan 8.230 nan 0.000 0.415 216 T N -1.973 112.531 114.554 -0.082 0.000 2.916 216 T HA 0.463 4.813 4.350 -0.001 0.000 0.298 216 T C -1.198 173.492 174.700 -0.016 0.000 1.031 216 T CA -0.682 61.412 62.100 -0.010 0.000 0.993 216 T CB 1.046 69.910 68.868 -0.006 0.000 1.045 216 T HN 0.351 nan 8.240 nan 0.000 0.454 217 W N 1.666 123.031 121.300 0.108 0.000 2.365 217 W HA 0.555 5.215 4.660 -0.001 0.000 0.316 217 W C 0.475 177.100 176.519 0.176 0.000 1.164 217 W CA -0.421 57.027 57.345 0.172 0.000 1.204 217 W CB 1.399 30.953 29.460 0.158 0.000 1.213 217 W HN 0.618 nan 8.180 nan 0.000 0.539 218 Q N 2.980 123.096 119.800 0.528 0.000 2.394 218 Q HA 0.561 4.900 4.340 -0.001 0.000 0.273 218 Q C -0.833 175.316 176.000 0.248 0.000 1.089 218 Q CA -1.249 54.732 55.803 0.296 0.000 0.812 218 Q CB 3.160 31.979 28.738 0.136 0.000 1.353 218 Q HN 0.411 nan 8.270 nan 0.000 0.438 219 R N 1.646 122.176 120.500 0.050 0.000 2.564 219 R HA 0.162 4.501 4.340 -0.001 0.000 0.284 219 R C -1.220 175.019 176.300 -0.102 0.000 1.031 219 R CA -0.229 55.758 56.100 -0.188 0.000 0.904 219 R CB 0.947 30.920 30.300 -0.545 0.000 1.199 219 R HN 0.693 nan 8.270 nan 0.000 0.443 220 D N 3.038 123.383 120.400 -0.090 0.000 2.811 220 D HA -0.181 4.458 4.640 -0.001 0.000 0.231 220 D C 0.625 176.911 176.300 -0.022 0.000 1.157 220 D CA 1.976 55.947 54.000 -0.048 0.000 0.716 220 D CB -1.105 39.662 40.800 -0.054 0.000 1.077 220 D HN 1.078 nan 8.370 nan 0.000 0.428 221 G N -0.486 108.311 108.800 -0.006 0.000 2.160 221 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.251 221 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.251 221 G C -0.002 174.882 174.900 -0.027 0.000 1.008 221 G CA 0.725 45.818 45.100 -0.012 0.000 0.724 221 G HN 0.581 nan 8.290 nan 0.000 0.514 222 E N 0.152 120.343 120.200 -0.014 0.000 2.293 222 E HA 0.549 4.898 4.350 -0.001 0.000 0.270 222 E C -0.815 175.801 176.600 0.026 0.000 0.879 222 E CA -0.909 55.488 56.400 -0.005 0.000 0.756 222 E CB 1.049 30.749 29.700 0.001 0.000 1.208 222 E HN 0.055 nan 8.360 nan 0.000 0.428 223 D N 2.631 123.045 120.400 0.023 0.000 2.345 223 D HA 0.140 4.780 4.640 -0.001 0.000 0.247 223 D C -0.317 176.040 176.300 0.094 0.000 1.108 223 D CA -0.081 53.955 54.000 0.059 0.000 0.894 223 D CB 0.903 41.718 40.800 0.025 0.000 1.203 223 D HN 0.253 nan 8.370 nan 0.000 0.430 224 Q N 1.805 121.698 119.800 0.154 0.000 3.135 224 Q HA 0.122 4.462 4.340 -0.001 0.000 0.344 224 Q C 0.914 176.978 176.000 0.107 0.000 1.321 224 Q CA -0.152 55.739 55.803 0.148 0.000 1.050 224 Q CB -0.107 28.757 28.738 0.210 0.000 1.498 224 Q HN 0.387 nan 8.270 nan 0.000 0.503 225 T N 1.422 116.019 114.554 0.072 0.000 2.544 225 T HA -0.218 4.131 4.350 -0.001 0.000 0.264 225 T C 1.438 176.162 174.700 0.040 0.000 1.096 225 T CA 1.834 63.964 62.100 0.049 0.000 1.181 225 T CB 0.018 68.903 68.868 0.028 0.000 0.864 225 T HN 0.549 nan 8.240 nan 0.000 0.415 226 Q N 1.301 121.119 119.800 0.031 0.000 2.329 226 Q HA 0.033 4.372 4.340 -0.001 0.000 0.208 226 Q C -0.313 175.700 176.000 0.021 0.000 0.934 226 Q CA 0.780 56.595 55.803 0.020 0.000 0.951 226 Q CB -0.179 28.568 28.738 0.014 0.000 1.017 226 Q HN 0.525 nan 8.270 nan 0.000 0.490 227 D N 0.023 120.442 120.400 0.032 0.000 2.500 227 D HA 0.076 4.715 4.640 -0.001 0.000 0.218 227 D C -0.516 175.795 176.300 0.018 0.000 1.140 227 D CA 0.172 54.182 54.000 0.016 0.000 0.830 227 D CB 0.822 41.633 40.800 0.019 0.000 1.055 227 D HN 0.038 nan 8.370 nan 0.000 0.512 228 T N 1.020 115.608 114.554 0.055 0.000 2.743 228 T HA 0.176 4.525 4.350 -0.001 0.000 0.293 228 T C -0.237 174.497 174.700 0.057 0.000 0.945 228 T CA -0.405 61.752 62.100 0.094 0.000 1.030 228 T CB 1.416 70.380 68.868 0.159 0.000 0.912 228 T HN -0.019 nan 8.240 nan 0.000 0.483 229 E N 4.470 124.710 120.200 0.068 0.000 2.014 229 E HA 0.251 4.601 4.350 -0.001 0.000 0.275 229 E C -0.843 175.706 176.600 -0.084 0.000 0.997 229 E CA -0.414 55.996 56.400 0.018 0.000 0.804 229 E CB 0.258 30.008 29.700 0.082 0.000 1.090 229 E HN 0.544 nan 8.360 nan 0.000 0.401 230 L N 5.820 126.955 121.223 -0.146 0.000 2.255 230 L HA 0.245 4.584 4.340 -0.001 0.000 0.289 230 L C -0.065 176.572 176.870 -0.390 0.000 1.046 230 L CA -0.917 53.769 54.840 -0.257 0.000 0.816 230 L CB 1.241 43.211 42.059 -0.148 0.000 1.197 230 L HN 0.387 nan 8.230 nan 0.000 0.427 231 V N 0.559 120.048 119.914 -0.709 0.000 2.649 231 V HA 0.234 4.354 4.120 -0.001 0.000 0.292 231 V C 0.434 176.296 176.094 -0.386 0.000 1.055 231 V CA -0.914 60.996 62.300 -0.649 0.000 1.023 231 V CB 1.122 32.303 31.823 -1.069 0.000 0.992 231 V HN 0.835 nan 8.190 nan 0.000 0.480 232 E N 2.543 122.599 120.200 -0.240 0.000 2.568 232 E HA -0.023 4.326 4.350 -0.001 0.000 0.262 232 E C 0.000 176.530 176.600 -0.116 0.000 0.961 232 E CA -0.032 56.280 56.400 -0.147 0.000 0.945 232 E CB 0.424 30.064 29.700 -0.099 0.000 0.924 232 E HN 0.878 nan 8.360 nan 0.000 0.467 233 T N 5.484 119.995 114.554 -0.071 0.000 2.902 233 T HA 0.064 4.413 4.350 -0.001 0.000 0.301 233 T C 0.129 174.863 174.700 0.057 0.000 1.012 233 T CA 0.128 62.233 62.100 0.008 0.000 1.151 233 T CB 0.133 69.001 68.868 0.000 0.000 0.946 233 T HN 0.451 nan 8.240 nan 0.000 0.542 234 R N 3.615 124.194 120.500 0.133 0.000 2.854 234 R HA 0.636 4.975 4.340 -0.001 0.000 0.271 234 R C -3.168 173.268 176.300 0.227 0.000 0.996 234 R CA -2.535 53.657 56.100 0.155 0.000 0.961 234 R CB 1.211 31.577 30.300 0.110 0.000 1.182 234 R HN 0.250 nan 8.270 nan 0.000 0.479 235 P HA 0.125 nan 4.420 nan 0.000 0.286 235 P C -0.063 177.179 177.300 -0.096 0.000 1.269 235 P CA -0.234 62.819 63.100 -0.078 0.000 0.787 235 P CB 1.702 33.364 31.700 -0.063 0.000 0.920 236 A N 3.543 126.251 122.820 -0.187 0.000 1.969 236 A HA 0.205 4.524 4.320 -0.001 0.000 0.218 236 A C 1.709 179.244 177.584 -0.082 0.000 1.169 236 A CA 1.773 53.752 52.037 -0.097 0.000 0.635 236 A CB -1.348 17.584 19.000 -0.114 0.000 0.810 236 A HN 0.689 nan 8.150 nan 0.000 0.445 237 G N -0.485 108.241 108.800 -0.124 0.000 2.218 237 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.216 237 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.216 237 G C 0.307 175.155 174.900 -0.086 0.000 0.994 237 G CA 0.797 45.846 45.100 -0.085 0.000 0.637 237 G HN 0.832 nan 8.290 nan 0.000 0.505 238 D N -0.151 120.186 120.400 -0.104 0.000 2.462 238 D HA 0.457 5.097 4.640 -0.001 0.000 0.221 238 D C 1.671 177.910 176.300 -0.101 0.000 1.173 238 D CA 0.571 54.521 54.000 -0.083 0.000 0.831 238 D CB -0.175 40.589 40.800 -0.059 0.000 1.001 238 D HN 1.559 nan 8.370 nan 0.000 0.499 239 G N 0.051 108.756 108.800 -0.158 0.000 2.232 239 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.226 239 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.226 239 G C 0.630 175.375 174.900 -0.259 0.000 0.996 239 G CA 0.378 45.384 45.100 -0.156 0.000 0.626 239 G HN 0.786 nan 8.290 nan 0.000 0.509 240 T N -1.367 113.010 114.554 -0.294 0.000 2.888 240 T HA 0.798 5.147 4.350 -0.001 0.000 0.283 240 T C 0.014 174.261 174.700 -0.756 0.000 1.013 240 T CA -0.461 61.455 62.100 -0.307 0.000 0.938 240 T CB 1.735 70.540 68.868 -0.106 0.000 1.298 240 T HN 0.492 nan 8.240 nan 0.000 0.580 241 F N -0.588 119.091 119.950 -0.453 0.000 2.620 241 F HA 0.611 5.138 4.527 -0.000 0.000 0.320 241 F C 0.168 175.503 175.800 -0.775 0.000 1.069 241 F CA -1.054 56.578 58.000 -0.613 0.000 0.953 241 F CB 2.421 41.004 39.000 -0.695 0.000 1.322 241 F HN 0.562 nan 8.300 nan 0.000 0.479 242 Q N 0.989 120.745 119.800 -0.074 0.000 2.423 242 Q HA 0.669 5.009 4.340 -0.001 0.000 0.278 242 Q C -1.455 174.766 176.000 0.367 0.000 1.097 242 Q CA -1.314 54.632 55.803 0.238 0.000 0.809 242 Q CB 3.806 32.723 28.738 0.298 0.000 1.391 242 Q HN 0.533 nan 8.270 nan 0.000 0.428 243 K N 1.363 122.030 120.400 0.446 0.000 2.598 243 K HA 0.400 4.720 4.320 -0.001 0.000 0.271 243 K C -2.025 174.623 176.600 0.081 0.000 0.947 243 K CA -0.567 55.820 56.287 0.167 0.000 0.854 243 K CB 1.693 34.298 32.500 0.176 0.000 1.401 243 K HN 0.760 nan 8.250 nan 0.000 0.415 244 W N 0.889 122.056 121.300 -0.222 0.000 3.029 244 W HA 0.831 5.490 4.660 -0.001 0.000 0.339 244 W C -1.872 174.512 176.519 -0.226 0.000 1.198 244 W CA -1.117 55.984 57.345 -0.407 0.000 1.148 244 W CB 1.391 30.223 29.460 -1.046 0.000 1.451 244 W HN 0.670 nan 8.180 nan 0.000 0.564 245 A N 1.284 124.257 122.820 0.255 0.000 2.381 245 A HA 0.801 5.121 4.320 -0.001 0.000 0.299 245 A C -1.249 176.688 177.584 0.589 0.000 1.049 245 A CA -0.515 51.699 52.037 0.294 0.000 0.715 245 A CB 1.090 20.189 19.000 0.165 0.000 1.222 245 A HN 1.179 nan 8.150 nan 0.000 0.428 246 A N 1.231 124.353 122.820 0.503 0.000 2.355 246 A HA 0.868 5.188 4.320 -0.001 0.000 0.324 246 A C -0.863 176.742 177.584 0.035 0.000 1.117 246 A CA -0.670 51.537 52.037 0.283 0.000 0.785 246 A CB 1.624 20.790 19.000 0.277 0.000 1.254 246 A HN 2.074 nan 8.150 nan 0.000 0.453 247 V N 2.485 122.224 119.914 -0.292 0.000 2.808 247 V HA 0.543 4.663 4.120 -0.001 0.000 0.308 247 V C -1.113 174.730 176.094 -0.418 0.000 1.099 247 V CA -0.478 61.603 62.300 -0.366 0.000 0.920 247 V CB 2.093 33.589 31.823 -0.545 0.000 1.014 247 V HN 0.794 nan 8.190 nan 0.000 0.425 248 V N 7.254 126.998 119.914 -0.283 0.000 2.432 248 V HA 0.559 4.679 4.120 -0.001 0.000 0.271 248 V C 0.044 175.955 176.094 -0.304 0.000 1.046 248 V CA 0.256 62.401 62.300 -0.258 0.000 0.945 248 V CB 1.385 33.118 31.823 -0.150 0.000 0.992 248 V HN 0.939 nan 8.190 nan 0.000 0.471 249 V N 4.084 123.793 119.914 -0.341 0.000 2.962 249 V HA 0.744 4.864 4.120 -0.001 0.000 0.313 249 V C -2.889 173.124 176.094 -0.135 0.000 1.099 249 V CA -3.063 59.036 62.300 -0.335 0.000 0.971 249 V CB 2.124 33.513 31.823 -0.723 0.000 1.028 249 V HN 0.602 nan 8.190 nan 0.000 0.430 250 P HA 0.221 nan 4.420 nan 0.000 0.265 250 P C -0.042 177.280 177.300 0.036 0.000 1.193 250 P CA 0.452 63.564 63.100 0.021 0.000 0.765 250 P CB 0.431 32.170 31.700 0.064 0.000 0.823 251 S N 1.953 117.674 115.700 0.036 0.000 2.572 251 S HA 0.348 4.818 4.470 -0.001 0.000 0.279 251 S C 1.600 176.245 174.600 0.075 0.000 1.341 251 S CA 0.855 59.092 58.200 0.061 0.000 1.043 251 S CB -0.188 63.047 63.200 0.057 0.000 0.887 251 S HN 0.906 nan 8.310 nan 0.000 0.516 252 G N 1.801 110.658 108.800 0.095 0.000 2.184 252 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.264 252 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.264 252 G C 0.248 175.208 174.900 0.100 0.000 0.975 252 G CA 0.486 45.641 45.100 0.092 0.000 0.642 252 G HN 0.620 nan 8.290 nan 0.000 0.536 253 K N 0.018 120.492 120.400 0.124 0.000 2.792 253 K HA 0.166 4.486 4.320 -0.001 0.000 0.207 253 K C 1.263 178.008 176.600 0.242 0.000 1.103 253 K CA -0.101 56.279 56.287 0.154 0.000 1.048 253 K CB 0.387 32.978 32.500 0.152 0.000 0.777 253 K HN 0.331 nan 8.250 nan 0.000 0.468 254 E N 0.505 120.839 120.200 0.225 0.000 2.110 254 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 254 E C 1.289 178.095 176.600 0.343 0.000 0.988 254 E CA 1.146 57.711 56.400 0.275 0.000 0.804 254 E CB 0.186 30.095 29.700 0.347 0.000 0.745 254 E HN 0.182 nan 8.360 nan 0.000 0.458 255 Q N 0.454 120.402 119.800 0.247 0.000 2.488 255 Q HA 0.035 4.375 4.340 -0.001 0.000 0.211 255 Q C 1.505 177.600 176.000 0.159 0.000 0.967 255 Q CA 0.489 56.408 55.803 0.193 0.000 0.926 255 Q CB 0.010 28.812 28.738 0.107 0.000 0.992 255 Q HN 0.146 nan 8.270 nan 0.000 0.506 256 R N -0.889 119.690 120.500 0.132 0.000 2.310 256 R HA 0.066 4.405 4.340 -0.001 0.000 0.202 256 R C -0.467 175.736 176.300 -0.162 0.000 0.933 256 R CA 0.162 56.235 56.100 -0.045 0.000 1.054 256 R CB 0.416 30.622 30.300 -0.156 0.000 0.985 256 R HN 0.200 nan 8.270 nan 0.000 0.489 257 Y N 0.201 120.613 120.300 0.187 0.000 2.341 257 Y HA 0.194 4.744 4.550 -0.001 0.000 0.338 257 Y C 0.406 176.612 175.900 0.511 0.000 0.965 257 Y CA -0.816 57.468 58.100 0.307 0.000 1.108 257 Y CB 2.012 40.562 38.460 0.150 0.000 1.180 257 Y HN -0.131 nan 8.280 nan 0.000 0.458 258 T N -0.499 114.434 114.554 0.632 0.000 2.861 258 T HA 0.432 4.782 4.350 -0.001 0.000 0.287 258 T C -0.742 174.025 174.700 0.112 0.000 1.003 258 T CA -0.821 61.499 62.100 0.366 0.000 0.977 258 T CB 1.073 70.039 68.868 0.164 0.000 0.996 258 T HN 0.767 nan 8.240 nan 0.000 0.448 259 c N 4.328 122.610 118.600 -0.529 0.000 2.388 259 c HA 0.485 5.054 4.570 -0.001 0.000 0.362 259 c C -0.081 173.731 174.090 -0.464 0.000 1.266 259 c CA -0.381 55.403 56.329 -0.909 0.000 2.028 259 c CB -0.904 40.758 42.510 -1.413 0.000 2.440 259 c HN 0.991 nan 8.230 nan 0.000 0.547 260 H N 4.857 123.732 119.070 -0.324 0.000 2.685 260 H HA 0.348 4.904 4.556 -0.000 0.000 0.307 260 H C -0.629 174.595 175.328 -0.173 0.000 1.017 260 H CA -0.303 55.637 56.048 -0.180 0.000 1.237 260 H CB 1.427 31.125 29.762 -0.107 0.000 1.409 260 H HN 0.511 nan 8.280 nan 0.000 0.488 261 V N 4.852 124.707 119.914 -0.098 0.000 2.406 261 V HA 0.137 4.256 4.120 -0.001 0.000 0.272 261 V C 0.090 176.150 176.094 -0.057 0.000 1.043 261 V CA -0.474 61.764 62.300 -0.103 0.000 0.915 261 V CB 1.313 33.060 31.823 -0.128 0.000 0.988 261 V HN 0.713 nan 8.190 nan 0.000 0.466 262 Q N 3.850 123.617 119.800 -0.055 0.000 2.333 262 Q HA 0.640 4.979 4.340 -0.001 0.000 0.268 262 Q C -1.100 174.896 176.000 -0.005 0.000 1.007 262 Q CA -0.601 55.187 55.803 -0.026 0.000 0.810 262 Q CB 2.510 31.230 28.738 -0.030 0.000 1.264 262 Q HN 0.873 nan 8.270 nan 0.000 0.452 263 H N 0.144 119.155 119.070 -0.098 0.000 2.996 263 H HA 0.067 4.622 4.556 -0.001 0.000 0.368 263 H C 0.039 175.346 175.328 -0.035 0.000 1.185 263 H CA -0.524 55.468 56.048 -0.094 0.000 1.160 263 H CB 1.540 31.223 29.762 -0.132 0.000 1.820 263 H HN 0.734 nan 8.280 nan 0.000 0.547 264 E N 1.978 121.882 120.200 -0.494 0.000 2.478 264 E HA -0.008 4.341 4.350 -0.001 0.000 0.198 264 E C 0.816 177.389 176.600 -0.045 0.000 1.046 264 E CA 0.840 57.102 56.400 -0.230 0.000 0.870 264 E CB 0.075 29.625 29.700 -0.250 0.000 0.818 264 E HN 0.687 nan 8.360 nan 0.000 0.527 265 G N 1.079 109.976 108.800 0.161 0.000 2.985 265 G HA2 0.157 4.116 3.960 -0.001 0.000 0.209 265 G HA3 0.157 4.116 3.960 -0.001 0.000 0.209 265 G C 0.452 175.459 174.900 0.178 0.000 1.165 265 G CA -0.275 44.987 45.100 0.271 0.000 0.776 265 G HN 0.077 nan 8.290 nan 0.000 0.541 266 L N -0.148 121.158 121.223 0.139 0.000 2.325 266 L HA 0.458 4.798 4.340 -0.001 0.000 0.278 266 L C 1.449 178.347 176.870 0.048 0.000 1.023 266 L CA -0.965 53.925 54.840 0.083 0.000 0.811 266 L CB 2.011 44.111 42.059 0.069 0.000 1.249 266 L HN -0.048 nan 8.230 nan 0.000 0.431 267 R N 0.716 121.238 120.500 0.038 0.000 2.073 267 R HA 0.054 4.393 4.340 -0.001 0.000 0.229 267 R C -0.214 176.097 176.300 0.018 0.000 1.120 267 R CA 0.946 57.061 56.100 0.025 0.000 0.967 267 R CB 0.187 30.501 30.300 0.023 0.000 0.862 267 R HN 0.639 nan 8.270 nan 0.000 0.436 268 E N 0.419 120.630 120.200 0.018 0.000 2.293 268 E HA 0.304 4.654 4.350 -0.001 0.000 0.270 268 E C -2.619 173.988 176.600 0.012 0.000 0.879 268 E CA -2.409 53.999 56.400 0.013 0.000 0.756 268 E CB 1.998 31.705 29.700 0.011 0.000 1.208 268 E HN -0.120 nan 8.360 nan 0.000 0.428 269 P HA -0.076 nan 4.420 nan 0.000 0.263 269 P C -0.777 176.514 177.300 -0.014 0.000 1.175 269 P CA -0.134 62.973 63.100 0.012 0.000 0.761 269 P CB 0.308 32.034 31.700 0.044 0.000 0.794 270 L N 3.802 125.002 121.223 -0.039 0.000 2.380 270 L HA 0.297 4.636 4.340 -0.001 0.000 0.273 270 L C 0.445 177.222 176.870 -0.156 0.000 1.138 270 L CA 0.988 55.785 54.840 -0.072 0.000 0.832 270 L CB 0.446 42.468 42.059 -0.061 0.000 1.124 270 L HN 0.316 nan 8.230 nan 0.000 0.454 271 T N 5.485 119.934 114.554 -0.175 0.000 2.841 271 T HA 0.767 5.116 4.350 -0.001 0.000 0.285 271 T C -1.173 173.421 174.700 -0.177 0.000 0.991 271 T CA -0.372 61.551 62.100 -0.295 0.000 0.966 271 T CB 1.061 69.742 68.868 -0.313 0.000 0.962 271 T HN 0.352 nan 8.240 nan 0.000 0.438 272 L N 1.155 122.269 121.223 -0.182 0.000 2.540 272 L HA 0.785 5.124 4.340 -0.001 0.000 0.256 272 L C -0.521 176.358 176.870 0.014 0.000 1.001 272 L CA -1.181 53.623 54.840 -0.059 0.000 0.843 272 L CB 1.362 43.409 42.059 -0.020 0.000 1.436 272 L HN 0.450 nan 8.230 nan 0.000 0.410 273 R N -0.555 120.018 120.500 0.122 0.000 2.922 273 R HA 0.484 4.824 4.340 -0.001 0.000 0.256 273 R C -1.696 174.804 176.300 0.333 0.000 1.138 273 R CA -0.725 55.539 56.100 0.274 0.000 0.995 273 R CB 1.814 32.251 30.300 0.228 0.000 1.226 273 R HN 0.803 nan 8.270 nan 0.000 0.481 274 W N 2.368 123.793 121.300 0.209 0.000 2.368 274 W HA 0.105 4.765 4.660 -0.001 0.000 0.316 274 W C -0.765 175.797 176.519 0.071 0.000 1.375 274 W CA -0.178 57.254 57.345 0.144 0.000 1.261 274 W CB 0.438 29.959 29.460 0.102 0.000 1.298 274 W HN 0.376 nan 8.180 nan 0.000 0.539 275 E N 7.676 127.738 120.200 -0.229 0.000 2.103 275 E HA 0.196 4.546 4.350 -0.001 0.000 0.254 275 E C -1.714 174.541 176.600 -0.576 0.000 0.940 275 E CA -1.634 54.533 56.400 -0.389 0.000 0.771 275 E CB 0.405 30.034 29.700 -0.120 0.000 1.153 275 E HN 0.290 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.687 63.100 -0.689 0.000 0.800 276 P CB 0.000 31.213 31.700 -0.811 0.000 0.726