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 2x4s_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.774 174.900 -0.210 0.000 0.946 1 G CA 0.000 45.022 45.100 -0.131 0.000 0.502 2 S N 0.633 116.187 115.700 -0.242 0.000 2.669 2 S HA 0.731 5.201 4.470 -0.001 0.000 0.270 2 S C -0.443 173.875 174.600 -0.470 0.000 1.225 2 S CA -0.254 57.827 58.200 -0.199 0.000 0.991 2 S CB 1.150 64.296 63.200 -0.090 0.000 0.987 2 S HN 0.610 nan 8.310 nan 0.000 0.552 3 H N -0.197 118.857 119.070 -0.026 0.000 2.928 3 H HA 0.628 5.183 4.556 -0.001 0.000 0.371 3 H C -0.503 174.809 175.328 -0.026 0.000 1.186 3 H CA -0.551 55.469 56.048 -0.046 0.000 1.134 3 H CB 1.935 31.611 29.762 -0.144 0.000 1.824 3 H HN 0.876 nan 8.280 nan 0.000 0.554 4 S N 1.471 117.262 115.700 0.152 0.000 2.671 4 S HA 0.718 5.187 4.470 -0.001 0.000 0.299 4 S C -0.542 174.163 174.600 0.174 0.000 1.116 4 S CA -0.895 57.398 58.200 0.154 0.000 0.912 4 S CB 2.770 66.093 63.200 0.205 0.000 1.130 4 S HN 0.623 nan 8.310 nan 0.000 0.501 5 M N 1.449 121.165 119.600 0.194 0.000 2.324 5 M HA 0.584 5.063 4.480 -0.001 0.000 0.288 5 M C -1.758 174.685 176.300 0.239 0.000 1.097 5 M CA -0.325 55.114 55.300 0.231 0.000 0.928 5 M CB 1.813 34.569 32.600 0.260 0.000 1.648 5 M HN 0.938 nan 8.290 nan 0.000 0.460 6 R N 3.045 123.653 120.500 0.180 0.000 2.651 6 R HA 0.515 4.854 4.340 -0.001 0.000 0.278 6 R C -2.115 174.024 176.300 -0.270 0.000 1.010 6 R CA -0.736 55.384 56.100 0.033 0.000 0.896 6 R CB 2.273 32.563 30.300 -0.018 0.000 1.211 6 R HN 0.610 nan 8.270 nan 0.000 0.456 7 Y N 1.326 121.423 120.300 -0.337 0.000 2.364 7 Y HA 0.452 5.001 4.550 -0.001 0.000 0.340 7 Y C -0.571 174.801 175.900 -0.880 0.000 0.975 7 Y CA -0.615 57.159 58.100 -0.544 0.000 1.089 7 Y CB 1.448 39.606 38.460 -0.502 0.000 1.192 7 Y HN 0.389 nan 8.280 nan 0.000 0.454 8 F N 3.876 123.533 119.950 -0.489 0.000 2.426 8 F HA 0.532 5.058 4.527 -0.001 0.000 0.348 8 F C -1.014 174.413 175.800 -0.621 0.000 1.124 8 F CA -0.939 56.851 58.000 -0.350 0.000 1.008 8 F CB 0.812 39.736 39.000 -0.128 0.000 1.139 8 F HN 0.244 nan 8.300 nan 0.000 0.452 9 F N 1.211 121.185 119.950 0.039 0.000 2.477 9 F HA 0.562 5.089 4.527 -0.001 0.000 0.335 9 F C 0.015 175.814 175.800 -0.003 0.000 1.130 9 F CA -0.795 57.158 58.000 -0.079 0.000 0.948 9 F CB 2.049 41.036 39.000 -0.022 0.000 1.154 9 F HN 0.238 nan 8.300 nan 0.000 0.439 10 T N 1.459 116.022 114.554 0.015 0.000 2.841 10 T HA 0.505 4.854 4.350 -0.001 0.000 0.283 10 T C -0.862 173.922 174.700 0.140 0.000 1.000 10 T CA -0.867 61.293 62.100 0.100 0.000 0.977 10 T CB 1.691 70.579 68.868 0.033 0.000 0.979 10 T HN 0.490 nan 8.240 nan 0.000 0.446 11 S N 2.471 118.346 115.700 0.292 0.000 2.779 11 S HA 0.534 5.004 4.470 -0.001 0.000 0.293 11 S C -1.021 173.744 174.600 0.274 0.000 1.150 11 S CA -0.575 57.843 58.200 0.364 0.000 1.057 11 S CB 0.429 63.958 63.200 0.548 0.000 1.021 11 S HN 0.472 nan 8.310 nan 0.000 0.485 12 V N 5.379 125.416 119.914 0.205 0.000 2.313 12 V HA 0.434 4.553 4.120 -0.001 0.000 0.278 12 V C 0.533 176.716 176.094 0.148 0.000 1.017 12 V CA -0.805 61.589 62.300 0.156 0.000 0.823 12 V CB 1.020 32.901 31.823 0.097 0.000 1.010 12 V HN 0.978 nan 8.190 nan 0.000 0.443 13 S N 5.343 121.142 115.700 0.165 0.000 2.537 13 S HA 0.258 4.727 4.470 -0.001 0.000 0.286 13 S C 0.171 174.830 174.600 0.098 0.000 1.299 13 S CA -0.271 58.015 58.200 0.144 0.000 1.067 13 S CB 0.240 63.544 63.200 0.173 0.000 0.864 13 S HN 0.701 nan 8.310 nan 0.000 0.494 14 R N 2.993 123.543 120.500 0.083 0.000 2.790 14 R HA 0.295 4.634 4.340 -0.001 0.000 0.274 14 R C -2.782 173.550 176.300 0.054 0.000 1.334 14 R CA -1.941 54.193 56.100 0.057 0.000 1.543 14 R CB 0.567 30.897 30.300 0.050 0.000 1.154 14 R HN 0.509 nan 8.270 nan 0.000 0.601 15 P HA 0.040 nan 4.420 nan 0.000 0.263 15 P C 0.618 177.941 177.300 0.039 0.000 1.247 15 P CA 0.742 63.876 63.100 0.055 0.000 0.876 15 P CB 0.778 32.518 31.700 0.065 0.000 0.928 16 G N 3.535 112.357 108.800 0.036 0.000 2.176 16 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.232 16 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.232 16 G C 0.552 175.467 174.900 0.024 0.000 0.986 16 G CA -0.447 44.669 45.100 0.028 0.000 0.643 16 G HN 0.525 nan 8.290 nan 0.000 0.522 17 R N -0.369 120.148 120.500 0.027 0.000 2.637 17 R HA 0.529 4.868 4.340 -0.001 0.000 0.446 17 R C 0.928 177.246 176.300 0.030 0.000 1.024 17 R CA 0.481 56.595 56.100 0.024 0.000 1.080 17 R CB 0.930 31.242 30.300 0.021 0.000 1.421 17 R HN 1.509 nan 8.270 nan 0.000 0.593 18 G N 0.476 109.296 108.800 0.034 0.000 2.342 18 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.220 18 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.220 18 G C -1.249 173.680 174.900 0.049 0.000 1.243 18 G CA -0.988 44.135 45.100 0.037 0.000 1.083 18 G HN 0.029 nan 8.290 nan 0.000 0.500 19 E N 1.130 121.364 120.200 0.055 0.000 2.349 19 E HA 0.464 4.813 4.350 -0.001 0.000 0.262 19 E C -2.142 174.514 176.600 0.092 0.000 1.088 19 E CA -1.520 54.921 56.400 0.070 0.000 0.899 19 E CB 0.245 29.988 29.700 0.071 0.000 1.044 19 E HN 0.240 nan 8.360 nan 0.000 0.420 20 P HA -0.039 nan 4.420 nan 0.000 0.260 20 P C -0.206 177.202 177.300 0.180 0.000 1.172 20 P CA 0.403 63.592 63.100 0.148 0.000 0.760 20 P CB 0.248 32.049 31.700 0.168 0.000 0.773 21 R N 3.896 124.495 120.500 0.166 0.000 2.351 21 R HA 0.271 4.610 4.340 -0.001 0.000 0.318 21 R C -0.833 175.617 176.300 0.250 0.000 1.055 21 R CA -0.131 56.070 56.100 0.169 0.000 0.968 21 R CB -0.406 29.954 30.300 0.100 0.000 0.974 21 R HN 0.309 nan 8.270 nan 0.000 0.439 22 F N 6.102 126.127 119.950 0.125 0.000 2.469 22 F HA 0.579 5.106 4.527 -0.001 0.000 0.332 22 F C -0.942 174.966 175.800 0.180 0.000 1.103 22 F CA -0.950 57.143 58.000 0.155 0.000 0.979 22 F CB 0.965 40.073 39.000 0.180 0.000 1.137 22 F HN 0.349 nan 8.300 nan 0.000 0.463 23 I N 5.034 125.204 120.570 -0.667 0.000 2.607 23 I HA 0.610 4.780 4.170 -0.001 0.000 0.290 23 I C -1.189 174.545 176.117 -0.639 0.000 1.129 23 I CA -0.880 60.147 61.300 -0.456 0.000 1.042 23 I CB 1.987 39.862 38.000 -0.207 0.000 1.242 23 I HN 0.764 nan 8.210 nan 0.000 0.421 24 A N 5.895 128.468 122.820 -0.411 0.000 2.371 24 A HA 0.908 5.227 4.320 -0.001 0.000 0.311 24 A C -0.986 176.426 177.584 -0.288 0.000 1.068 24 A CA -0.607 51.164 52.037 -0.443 0.000 0.744 24 A CB 1.961 20.753 19.000 -0.347 0.000 1.239 24 A HN 0.664 nan 8.150 nan 0.000 0.435 25 V N -0.359 119.363 119.914 -0.320 0.000 2.925 25 V HA 0.993 5.112 4.120 -0.001 0.000 0.311 25 V C -0.039 175.835 176.094 -0.366 0.000 1.104 25 V CA 0.010 62.121 62.300 -0.316 0.000 0.954 25 V CB 1.577 33.241 31.823 -0.265 0.000 1.022 25 V HN 1.579 nan 8.190 nan 0.000 0.427 26 G N 2.228 110.602 108.800 -0.710 0.000 2.452 26 G HA2 0.705 4.664 3.960 -0.001 0.000 0.324 26 G HA3 0.705 4.664 3.960 -0.001 0.000 0.324 26 G C -1.950 172.516 174.900 -0.723 0.000 1.214 26 G CA -0.695 43.808 45.100 -0.994 0.000 0.947 26 G HN 0.749 nan 8.290 nan 0.000 0.478 27 Y N 0.431 120.753 120.300 0.037 0.000 2.409 27 Y HA 0.456 5.006 4.550 -0.001 0.000 0.343 27 Y C -0.039 176.129 175.900 0.446 0.000 0.973 27 Y CA -0.760 57.541 58.100 0.335 0.000 1.064 27 Y CB 2.861 41.503 38.460 0.303 0.000 1.207 27 Y HN 0.330 nan 8.280 nan 0.000 0.452 28 V N 4.653 124.903 119.914 0.561 0.000 2.328 28 V HA 0.243 4.362 4.120 -0.001 0.000 0.278 28 V C -0.189 176.094 176.094 0.315 0.000 1.021 28 V CA -0.664 61.798 62.300 0.271 0.000 0.838 28 V CB 0.408 32.236 31.823 0.009 0.000 0.999 28 V HN 0.970 nan 8.190 nan 0.000 0.447 29 D N 3.532 124.099 120.400 0.279 0.000 3.927 29 D HA -0.250 4.389 4.640 -0.001 0.000 0.142 29 D C 0.759 177.235 176.300 0.293 0.000 0.830 29 D CA 1.938 56.088 54.000 0.251 0.000 1.091 29 D CB -0.412 40.551 40.800 0.272 0.000 0.495 29 D HN 0.655 nan 8.370 nan 0.000 0.489 30 D N 0.012 120.609 120.400 0.328 0.000 2.379 30 D HA 0.102 4.742 4.640 -0.001 0.000 0.208 30 D C -0.022 176.661 176.300 0.638 0.000 1.065 30 D CA 0.494 54.734 54.000 0.399 0.000 0.848 30 D CB 0.248 41.215 40.800 0.278 0.000 0.949 30 D HN 0.097 nan 8.370 nan 0.000 0.509 31 T N 1.512 116.432 114.554 0.611 0.000 2.743 31 T HA 0.141 4.490 4.350 -0.001 0.000 0.293 31 T C 0.185 175.177 174.700 0.486 0.000 0.945 31 T CA -0.317 62.085 62.100 0.502 0.000 1.030 31 T CB 1.919 71.007 68.868 0.366 0.000 0.912 31 T HN -0.044 nan 8.240 nan 0.000 0.483 32 Q N 2.143 122.103 119.800 0.267 0.000 2.340 32 Q HA 0.319 4.658 4.340 -0.001 0.000 0.249 32 Q C -0.041 176.051 176.000 0.154 0.000 0.957 32 Q CA -0.166 55.579 55.803 -0.097 0.000 0.882 32 Q CB 0.395 28.887 28.738 -0.409 0.000 1.235 32 Q HN 0.810 nan 8.270 nan 0.000 0.439 33 F N 0.987 120.834 119.950 -0.171 0.000 2.754 33 F HA 0.294 4.821 4.527 -0.001 0.000 0.316 33 F C -0.300 175.353 175.800 -0.245 0.000 0.959 33 F CA -0.375 57.457 58.000 -0.281 0.000 1.148 33 F CB 0.148 38.835 39.000 -0.521 0.000 0.951 33 F HN 0.206 nan 8.300 nan 0.000 0.625 34 V N 0.525 119.961 119.914 -0.795 0.000 3.130 34 V HA 0.888 5.007 4.120 -0.001 0.000 0.310 34 V C -0.675 175.196 176.094 -0.372 0.000 1.158 34 V CA -1.016 61.029 62.300 -0.425 0.000 1.029 34 V CB 1.974 33.585 31.823 -0.352 0.000 1.057 34 V HN 0.687 nan 8.190 nan 0.000 0.436 35 R N 1.644 122.043 120.500 -0.167 0.000 2.781 35 R HA 0.868 5.207 4.340 -0.001 0.000 0.269 35 R C -2.229 174.094 176.300 0.039 0.000 1.025 35 R CA -0.690 55.333 56.100 -0.129 0.000 0.914 35 R CB 2.152 32.359 30.300 -0.154 0.000 1.236 35 R HN 1.022 nan 8.270 nan 0.000 0.465 36 F N 0.885 120.752 119.950 -0.137 0.000 2.650 36 F HA 0.453 4.979 4.527 -0.001 0.000 0.310 36 F C -2.076 173.671 175.800 -0.089 0.000 1.112 36 F CA -0.529 57.429 58.000 -0.070 0.000 0.986 36 F CB 2.499 41.501 39.000 0.004 0.000 1.285 36 F HN 0.721 nan 8.300 nan 0.000 0.440 37 D N 2.188 122.115 120.400 -0.788 0.000 2.936 37 D HA 0.219 4.858 4.640 -0.001 0.000 0.238 37 D C 0.377 176.336 176.300 -0.568 0.000 1.248 37 D CA 0.267 54.002 54.000 -0.442 0.000 0.903 37 D CB 2.355 42.991 40.800 -0.274 0.000 1.544 37 D HN 0.556 nan 8.370 nan 0.000 0.543 38 S N 2.759 118.392 115.700 -0.112 0.000 2.356 38 S HA -0.194 4.276 4.470 -0.001 0.000 0.223 38 S C 0.974 175.540 174.600 -0.056 0.000 1.032 38 S CA 1.163 59.384 58.200 0.035 0.000 1.005 38 S CB -0.167 63.183 63.200 0.249 0.000 0.867 38 S HN 0.428 nan 8.310 nan 0.000 0.449 39 D N 2.594 122.964 120.400 -0.049 0.000 2.392 39 D HA 0.397 5.036 4.640 -0.001 0.000 0.228 39 D C 0.771 177.016 176.300 -0.091 0.000 1.003 39 D CA 0.798 54.769 54.000 -0.049 0.000 0.917 39 D CB -0.298 40.484 40.800 -0.031 0.000 0.890 39 D HN 0.654 nan 8.370 nan 0.000 0.532 40 A N 0.024 122.748 122.820 -0.160 0.000 2.246 40 A HA 0.674 4.994 4.320 -0.001 0.000 0.291 40 A C 1.434 178.932 177.584 -0.144 0.000 1.103 40 A CA 0.109 52.041 52.037 -0.175 0.000 0.844 40 A CB 0.713 19.558 19.000 -0.260 0.000 1.136 40 A HN 0.121 nan 8.150 nan 0.000 0.500 41 A N 0.013 122.760 122.820 -0.122 0.000 1.850 41 A HA 0.066 4.385 4.320 -0.001 0.000 0.212 41 A C 2.370 179.904 177.584 -0.083 0.000 1.208 41 A CA 1.894 53.879 52.037 -0.086 0.000 0.609 41 A CB -1.323 17.634 19.000 -0.071 0.000 0.860 41 A HN 1.704 nan 8.150 nan 0.000 0.448 42 S N -1.665 113.976 115.700 -0.099 0.000 2.469 42 S HA -0.192 4.277 4.470 -0.001 0.000 0.238 42 S C 0.853 175.429 174.600 -0.040 0.000 0.998 42 S CA 1.460 59.617 58.200 -0.071 0.000 0.957 42 S CB -0.342 62.807 63.200 -0.085 0.000 0.764 42 S HN 0.474 nan 8.310 nan 0.000 0.514 43 Q N -0.229 119.520 119.800 -0.085 0.000 2.450 43 Q HA -0.167 4.172 4.340 -0.001 0.000 0.255 43 Q C -0.217 175.912 176.000 0.215 0.000 1.003 43 Q CA 1.269 57.081 55.803 0.016 0.000 1.097 43 Q CB -1.705 27.079 28.738 0.077 0.000 1.544 43 Q HN 0.782 nan 8.270 nan 0.000 0.531 44 R N -0.981 119.594 120.500 0.124 0.000 2.902 44 R HA 0.641 4.981 4.340 -0.001 0.000 0.258 44 R C 0.226 176.735 176.300 0.349 0.000 1.071 44 R CA -1.221 55.026 56.100 0.245 0.000 1.024 44 R CB 0.774 31.132 30.300 0.097 0.000 1.184 44 R HN 0.082 nan 8.270 nan 0.000 0.492 45 M N 1.363 121.194 119.600 0.385 0.000 2.238 45 M HA 0.089 4.568 4.480 -0.001 0.000 0.347 45 M C -0.872 175.513 176.300 0.142 0.000 1.173 45 M CA 1.112 56.606 55.300 0.323 0.000 1.147 45 M CB 0.597 33.369 32.600 0.287 0.000 1.547 45 M HN 0.398 nan 8.290 nan 0.000 0.455 46 E N 5.038 125.265 120.200 0.046 0.000 2.317 46 E HA 0.498 4.847 4.350 -0.001 0.000 0.270 46 E C -2.575 173.959 176.600 -0.110 0.000 0.885 46 E CA -2.066 54.246 56.400 -0.146 0.000 0.760 46 E CB 1.429 31.030 29.700 -0.164 0.000 1.227 46 E HN 0.434 nan 8.360 nan 0.000 0.434 47 P HA 0.097 nan 4.420 nan 0.000 0.271 47 P C -0.185 177.044 177.300 -0.117 0.000 1.220 47 P CA -0.238 62.812 63.100 -0.084 0.000 0.768 47 P CB 1.088 32.677 31.700 -0.186 0.000 0.848 48 R N 1.443 121.876 120.500 -0.111 0.000 2.307 48 R HA 0.389 4.729 4.340 -0.001 0.000 0.200 48 R C 0.813 177.073 176.300 -0.068 0.000 0.893 48 R CA -0.013 56.021 56.100 -0.110 0.000 1.042 48 R CB 0.039 30.250 30.300 -0.148 0.000 1.059 48 R HN 0.552 nan 8.270 nan 0.000 0.530 49 A N 1.073 123.836 122.820 -0.096 0.000 2.387 49 A HA 0.636 4.955 4.320 -0.001 0.000 0.298 49 A C -2.230 175.317 177.584 -0.062 0.000 1.165 49 A CA -1.247 50.769 52.037 -0.035 0.000 0.814 49 A CB 1.488 20.526 19.000 0.064 0.000 1.357 49 A HN -0.120 nan 8.150 nan 0.000 0.443 50 P HA 0.094 nan 4.420 nan 0.000 0.261 50 P C 0.199 177.593 177.300 0.157 0.000 1.352 50 P CA 0.319 63.467 63.100 0.079 0.000 0.891 50 P CB -0.071 31.687 31.700 0.096 0.000 1.383 51 W N -0.946 120.397 121.300 0.071 0.000 2.966 51 W HA 0.486 5.146 4.660 -0.001 0.000 0.406 51 W C -0.279 176.301 176.519 0.101 0.000 1.027 51 W CA -0.441 56.946 57.345 0.070 0.000 1.930 51 W CB -0.318 29.165 29.460 0.039 0.000 1.144 51 W HN -0.210 nan 8.180 nan 0.000 0.626 52 I N 0.574 120.969 120.570 -0.292 0.000 4.779 52 I HA 0.159 4.328 4.170 -0.001 0.000 0.339 52 I C 1.737 177.980 176.117 0.211 0.000 1.293 52 I CA 0.481 61.627 61.300 -0.255 0.000 1.324 52 I CB 0.229 37.893 38.000 -0.560 0.000 1.424 52 I HN -0.233 nan 8.210 nan 0.000 0.489 53 E N 0.660 120.960 120.200 0.168 0.000 2.463 53 E HA -0.085 4.264 4.350 -0.001 0.000 0.201 53 E C 0.255 177.024 176.600 0.280 0.000 1.045 53 E CA 0.674 57.196 56.400 0.204 0.000 0.872 53 E CB 0.144 29.866 29.700 0.038 0.000 0.797 53 E HN 0.371 nan 8.360 nan 0.000 0.538 54 Q N -0.188 119.771 119.800 0.265 0.000 2.506 54 Q HA 0.089 4.428 4.340 -0.001 0.000 0.380 54 Q C -0.007 176.106 176.000 0.189 0.000 0.867 54 Q CA 0.045 55.986 55.803 0.230 0.000 1.093 54 Q CB 1.359 30.181 28.738 0.140 0.000 1.388 54 Q HN 0.060 nan 8.270 nan 0.000 0.400 55 E N 0.985 121.305 120.200 0.199 0.000 2.140 55 E HA 0.211 4.560 4.350 -0.001 0.000 0.191 55 E C 0.350 176.960 176.600 0.016 0.000 0.973 55 E CA 1.000 57.337 56.400 -0.104 0.000 0.829 55 E CB 0.480 29.701 29.700 -0.798 0.000 0.781 55 E HN 0.544 nan 8.360 nan 0.000 0.466 56 G N -0.480 108.424 108.800 0.174 0.000 2.453 56 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.665 56 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.665 56 G C -2.422 172.664 174.900 0.311 0.000 1.411 56 G CA -0.432 44.798 45.100 0.217 0.000 0.889 56 G HN -0.109 nan 8.290 nan 0.000 0.651 57 P HA -0.042 nan 4.420 nan 0.000 0.218 57 P C 1.543 178.973 177.300 0.216 0.000 1.149 57 P CA 1.191 64.465 63.100 0.290 0.000 0.817 57 P CB 0.350 32.160 31.700 0.185 0.000 0.785 58 E N -0.727 119.571 120.200 0.164 0.000 2.085 58 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 58 E C 1.921 178.576 176.600 0.091 0.000 0.994 58 E CA 1.404 57.876 56.400 0.120 0.000 0.801 58 E CB -0.841 28.932 29.700 0.122 0.000 0.743 58 E HN 0.252 nan 8.360 nan 0.000 0.453 59 Y N -0.473 119.786 120.300 -0.069 0.000 2.109 59 Y HA -0.223 4.326 4.550 -0.001 0.000 0.285 59 Y C 2.248 177.999 175.900 -0.248 0.000 1.131 59 Y CA 2.391 60.332 58.100 -0.264 0.000 1.121 59 Y CB -0.913 37.255 38.460 -0.488 0.000 0.987 59 Y HN 0.034 nan 8.280 nan 0.000 0.495 60 W N 0.935 122.320 121.300 0.142 0.000 2.350 60 W HA -0.202 4.458 4.660 -0.001 0.000 0.289 60 W C 1.929 178.417 176.519 -0.052 0.000 1.215 60 W CA 1.014 58.379 57.345 0.034 0.000 1.236 60 W CB -0.235 29.297 29.460 0.119 0.000 1.130 60 W HN 0.165 nan 8.180 nan 0.000 0.541 61 D N -0.905 119.595 120.400 0.167 0.000 2.162 61 D HA -0.064 4.575 4.640 -0.001 0.000 0.203 61 D C 2.411 178.704 176.300 -0.012 0.000 0.967 61 D CA 1.613 55.663 54.000 0.084 0.000 0.840 61 D CB -1.180 39.670 40.800 0.084 0.000 0.972 61 D HN 0.176 nan 8.370 nan 0.000 0.482 62 G N 1.063 109.816 108.800 -0.080 0.000 2.418 62 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 62 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 62 G C 1.497 176.268 174.900 -0.216 0.000 1.158 62 G CA 0.522 45.538 45.100 -0.141 0.000 0.771 62 G HN 0.150 nan 8.290 nan 0.000 0.545 63 E N 0.423 120.423 120.200 -0.334 0.000 2.107 63 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 63 E C 2.780 179.272 176.600 -0.179 0.000 0.982 63 E CA 1.241 57.440 56.400 -0.335 0.000 0.809 63 E CB -0.720 28.684 29.700 -0.494 0.000 0.756 63 E HN 0.321 nan 8.360 nan 0.000 0.459 64 T N 1.536 116.046 114.554 -0.074 0.000 2.652 64 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 64 T C 1.950 176.604 174.700 -0.076 0.000 1.039 64 T CA 1.448 63.538 62.100 -0.016 0.000 1.153 64 T CB -0.181 68.734 68.868 0.078 0.000 0.863 64 T HN 0.137 nan 8.240 nan 0.000 0.428 65 R N 0.963 121.427 120.500 -0.060 0.000 2.117 65 R HA -0.118 4.221 4.340 -0.001 0.000 0.243 65 R C 2.356 178.602 176.300 -0.090 0.000 1.143 65 R CA 1.515 57.579 56.100 -0.061 0.000 0.968 65 R CB -0.066 30.206 30.300 -0.046 0.000 0.863 65 R HN 0.350 nan 8.270 nan 0.000 0.444 66 K N -0.350 119.975 120.400 -0.124 0.000 2.031 66 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 66 K C 2.001 178.506 176.600 -0.158 0.000 1.049 66 K CA 1.268 57.479 56.287 -0.126 0.000 0.939 66 K CB -0.270 32.113 32.500 -0.196 0.000 0.717 66 K HN 0.064 nan 8.250 nan 0.000 0.438 67 V N 1.997 121.749 119.914 -0.269 0.000 2.407 67 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 67 V C 1.767 177.641 176.094 -0.366 0.000 1.055 67 V CA 1.807 63.911 62.300 -0.327 0.000 1.049 67 V CB -0.218 31.347 31.823 -0.430 0.000 0.662 67 V HN 0.266 nan 8.190 nan 0.000 0.455 68 K N 0.006 120.194 120.400 -0.353 0.000 2.097 68 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 68 K C 2.290 178.776 176.600 -0.191 0.000 1.049 68 K CA 1.353 57.478 56.287 -0.269 0.000 0.933 68 K CB -0.452 31.974 32.500 -0.124 0.000 0.717 68 K HN 0.609 nan 8.250 nan 0.000 0.442 69 A N 1.402 124.159 122.820 -0.105 0.000 1.851 69 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 69 A C 1.788 179.313 177.584 -0.098 0.000 1.195 69 A CA 1.805 53.802 52.037 -0.066 0.000 0.622 69 A CB -0.929 18.068 19.000 -0.005 0.000 0.831 69 A HN 0.285 nan 8.150 nan 0.000 0.444 70 H N -0.376 118.538 119.070 -0.259 0.000 2.353 70 H HA -0.103 4.452 4.556 -0.001 0.000 0.298 70 H C 2.570 177.543 175.328 -0.591 0.000 1.103 70 H CA 1.464 57.344 56.048 -0.280 0.000 1.293 70 H CB -0.524 29.092 29.762 -0.243 0.000 1.372 70 H HN 0.516 nan 8.280 nan 0.000 0.501 71 S N -0.333 114.842 115.700 -0.875 0.000 2.368 71 S HA -0.289 4.180 4.470 -0.001 0.000 0.226 71 S C 2.216 176.519 174.600 -0.495 0.000 1.044 71 S CA 1.808 59.254 58.200 -1.257 0.000 1.062 71 S CB -0.154 62.629 63.200 -0.695 0.000 0.931 71 S HN 0.481 nan 8.310 nan 0.000 0.440 72 Q N -0.035 119.605 119.800 -0.268 0.000 2.046 72 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 72 Q C 2.238 178.191 176.000 -0.078 0.000 0.975 72 Q CA 2.051 57.778 55.803 -0.127 0.000 0.836 72 Q CB -0.997 27.682 28.738 -0.099 0.000 0.896 72 Q HN 0.625 nan 8.270 nan 0.000 0.428 73 T N 0.762 115.269 114.554 -0.080 0.000 2.624 73 T HA -0.199 4.150 4.350 -0.001 0.000 0.268 73 T C 1.623 176.332 174.700 0.015 0.000 1.041 73 T CA 1.665 63.738 62.100 -0.045 0.000 1.159 73 T CB -0.490 68.333 68.868 -0.076 0.000 0.863 73 T HN 0.486 nan 8.240 nan 0.000 0.434 74 H N 0.185 119.222 119.070 -0.055 0.000 2.421 74 H HA 0.007 4.563 4.556 -0.001 0.000 0.298 74 H C 2.731 178.084 175.328 0.042 0.000 1.087 74 H CA 1.232 57.316 56.048 0.060 0.000 1.330 74 H CB -0.003 29.855 29.762 0.160 0.000 1.388 74 H HN 0.221 nan 8.280 nan 0.000 0.526 75 R N 0.750 121.315 120.500 0.110 0.000 2.091 75 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 75 R C 2.308 178.626 176.300 0.029 0.000 1.136 75 R CA 1.260 57.400 56.100 0.066 0.000 0.959 75 R CB -0.102 30.210 30.300 0.020 0.000 0.856 75 R HN 0.045 nan 8.270 nan 0.000 0.437 76 V N 1.034 120.943 119.914 -0.007 0.000 2.515 76 V HA -0.198 3.922 4.120 -0.001 0.000 0.250 76 V C 1.608 177.656 176.094 -0.076 0.000 1.058 76 V CA 1.782 64.055 62.300 -0.045 0.000 1.064 76 V CB -0.397 31.389 31.823 -0.062 0.000 0.675 76 V HN 0.348 nan 8.190 nan 0.000 0.461 77 D N 0.134 120.493 120.400 -0.068 0.000 2.117 77 D HA -0.112 4.527 4.640 -0.001 0.000 0.197 77 D C 2.143 178.370 176.300 -0.123 0.000 0.987 77 D CA 1.116 55.038 54.000 -0.129 0.000 0.829 77 D CB -0.121 40.602 40.800 -0.128 0.000 0.961 77 D HN 0.328 nan 8.370 nan 0.000 0.460 78 L N 0.556 121.776 121.223 -0.006 0.000 2.079 78 L HA -0.112 4.227 4.340 -0.001 0.000 0.210 78 L C 2.487 179.342 176.870 -0.025 0.000 1.081 78 L CA 1.370 56.237 54.840 0.044 0.000 0.752 78 L CB -0.487 41.661 42.059 0.149 0.000 0.896 78 L HN 0.075 nan 8.230 nan 0.000 0.433 79 G N -1.198 107.570 108.800 -0.052 0.000 2.453 79 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.215 79 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.215 79 G C 1.527 176.319 174.900 -0.180 0.000 1.201 79 G CA 1.185 46.235 45.100 -0.082 0.000 0.784 79 G HN 0.253 nan 8.290 nan 0.000 0.545 80 T N 1.394 115.786 114.554 -0.269 0.000 2.685 80 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 80 T C 2.422 176.752 174.700 -0.616 0.000 1.034 80 T CA 1.351 63.157 62.100 -0.491 0.000 1.149 80 T CB -0.224 68.313 68.868 -0.552 0.000 0.860 80 T HN 0.154 nan 8.240 nan 0.000 0.449 81 L N -0.104 120.849 121.223 -0.451 0.000 2.131 81 L HA 0.097 4.437 4.340 -0.001 0.000 0.206 81 L C 2.805 179.580 176.870 -0.159 0.000 1.087 81 L CA 0.886 55.494 54.840 -0.387 0.000 0.767 81 L CB -0.455 41.119 42.059 -0.808 0.000 0.917 81 L HN 0.080 nan 8.230 nan 0.000 0.441 82 R N 0.463 120.880 120.500 -0.138 0.000 2.096 82 R HA -0.173 4.166 4.340 -0.001 0.000 0.240 82 R C 2.217 178.512 176.300 -0.008 0.000 1.139 82 R CA 1.750 57.829 56.100 -0.034 0.000 0.952 82 R CB -0.610 29.686 30.300 -0.007 0.000 0.854 82 R HN 0.423 nan 8.270 nan 0.000 0.436 83 G N 0.056 108.811 108.800 -0.076 0.000 2.511 83 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.216 83 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.216 83 G C 1.049 175.951 174.900 0.003 0.000 1.218 83 G CA 0.925 45.988 45.100 -0.062 0.000 0.788 83 G HN 0.289 nan 8.290 nan 0.000 0.560 84 Y N 0.384 120.582 120.300 -0.171 0.000 2.029 84 Y HA -0.215 4.335 4.550 -0.001 0.000 0.269 84 Y C 2.586 178.316 175.900 -0.283 0.000 1.201 84 Y CA 1.197 59.118 58.100 -0.298 0.000 1.115 84 Y CB -1.208 36.945 38.460 -0.512 0.000 0.945 84 Y HN 0.371 nan 8.280 nan 0.000 0.497 85 Y N -0.436 119.940 120.300 0.127 0.000 2.529 85 Y HA 0.030 4.579 4.550 -0.001 0.000 0.290 85 Y C 0.971 176.906 175.900 0.058 0.000 1.177 85 Y CA 0.363 58.514 58.100 0.086 0.000 1.305 85 Y CB -0.160 38.367 38.460 0.111 0.000 1.047 85 Y HN 0.134 nan 8.280 nan 0.000 0.522 86 N N 1.848 120.638 118.700 0.150 0.000 2.746 86 N HA -0.215 4.525 4.740 -0.001 0.000 0.250 86 N C -1.101 174.475 175.510 0.109 0.000 1.055 86 N CA 0.581 53.692 53.050 0.102 0.000 0.699 86 N CB -1.094 37.444 38.487 0.086 0.000 0.919 86 N HN 0.503 nan 8.380 nan 0.000 0.548 87 Q N -0.346 119.516 119.800 0.103 0.000 2.257 87 Q HA 0.497 4.837 4.340 -0.001 0.000 0.262 87 Q C 0.368 176.430 176.000 0.104 0.000 0.997 87 Q CA -0.733 55.129 55.803 0.099 0.000 0.873 87 Q CB 1.247 29.999 28.738 0.023 0.000 1.312 87 Q HN 0.461 nan 8.270 nan 0.000 0.450 88 S N -0.095 115.687 115.700 0.135 0.000 2.572 88 S HA -0.023 4.446 4.470 -0.001 0.000 0.279 88 S C 0.589 175.276 174.600 0.144 0.000 1.341 88 S CA -0.205 58.068 58.200 0.120 0.000 1.043 88 S CB 0.548 63.814 63.200 0.110 0.000 0.887 88 S HN 0.763 nan 8.310 nan 0.000 0.516 89 E N 1.855 122.116 120.200 0.102 0.000 2.485 89 E HA 0.222 4.571 4.350 -0.001 0.000 0.194 89 E C 1.257 177.915 176.600 0.098 0.000 1.098 89 E CA 0.434 56.895 56.400 0.100 0.000 0.878 89 E CB -0.203 29.537 29.700 0.066 0.000 0.939 89 E HN 0.702 nan 8.360 nan 0.000 0.503 90 A N 1.520 124.398 122.820 0.097 0.000 1.887 90 A HA 0.294 4.613 4.320 -0.001 0.000 0.210 90 A C 1.641 179.259 177.584 0.057 0.000 1.221 90 A CA 0.484 52.561 52.037 0.067 0.000 0.635 90 A CB -0.620 18.411 19.000 0.052 0.000 0.881 90 A HN 0.321 nan 8.150 nan 0.000 0.456 91 G N 0.020 108.861 108.800 0.070 0.000 2.491 91 G HA2 0.382 4.342 3.960 -0.001 0.000 0.242 91 G HA3 0.382 4.342 3.960 -0.001 0.000 0.242 91 G C 0.054 174.854 174.900 -0.167 0.000 1.266 91 G CA 0.521 45.588 45.100 -0.056 0.000 0.844 91 G HN 0.326 nan 8.290 nan 0.000 0.571 92 S N 0.582 116.117 115.700 -0.275 0.000 2.537 92 S HA 0.538 5.007 4.470 -0.001 0.000 0.275 92 S C -0.420 173.901 174.600 -0.464 0.000 1.272 92 S CA -0.583 57.492 58.200 -0.209 0.000 1.050 92 S CB 0.293 63.435 63.200 -0.096 0.000 0.961 92 S HN 0.653 nan 8.310 nan 0.000 0.496 93 H N 0.659 119.763 119.070 0.056 0.000 2.928 93 H HA 0.540 5.095 4.556 -0.001 0.000 0.371 93 H C -0.571 174.792 175.328 0.059 0.000 1.186 93 H CA -0.674 55.381 56.048 0.012 0.000 1.134 93 H CB 1.941 31.754 29.762 0.086 0.000 1.824 93 H HN 0.491 nan 8.280 nan 0.000 0.554 94 T N 1.365 115.984 114.554 0.108 0.000 2.863 94 T HA 0.521 4.870 4.350 -0.001 0.000 0.285 94 T C -0.697 174.152 174.700 0.249 0.000 1.009 94 T CA -0.746 61.444 62.100 0.151 0.000 0.989 94 T CB 1.549 70.464 68.868 0.078 0.000 1.004 94 T HN 0.197 nan 8.240 nan 0.000 0.455 95 V N 2.715 122.830 119.914 0.335 0.000 2.628 95 V HA 0.523 4.642 4.120 -0.001 0.000 0.306 95 V C -0.512 175.801 176.094 0.365 0.000 1.045 95 V CA -0.773 61.767 62.300 0.400 0.000 0.905 95 V CB 1.893 33.973 31.823 0.428 0.000 0.997 95 V HN 0.831 nan 8.190 nan 0.000 0.436 96 Q N 3.243 123.241 119.800 0.329 0.000 2.347 96 Q HA 0.680 5.019 4.340 -0.001 0.000 0.271 96 Q C -0.896 175.214 176.000 0.183 0.000 1.064 96 Q CA -0.735 55.232 55.803 0.274 0.000 0.800 96 Q CB 3.290 32.159 28.738 0.219 0.000 1.304 96 Q HN 0.673 nan 8.270 nan 0.000 0.438 97 R N 2.596 123.196 120.500 0.167 0.000 2.673 97 R HA 0.637 4.976 4.340 -0.001 0.000 0.281 97 R C -1.756 174.592 176.300 0.080 0.000 0.991 97 R CA -0.586 55.461 56.100 -0.088 0.000 0.896 97 R CB 1.676 31.826 30.300 -0.250 0.000 1.201 97 R HN 0.592 nan 8.270 nan 0.000 0.457 98 M N 5.413 124.984 119.600 -0.047 0.000 2.238 98 M HA 0.294 4.774 4.480 -0.001 0.000 0.278 98 M C -2.158 174.120 176.300 -0.037 0.000 1.040 98 M CA -0.594 54.630 55.300 -0.127 0.000 0.969 98 M CB 1.673 34.218 32.600 -0.092 0.000 1.694 98 M HN 0.732 nan 8.290 nan 0.000 0.472 99 Y N 1.929 122.259 120.300 0.050 0.000 2.609 99 Y HA 0.999 5.548 4.550 -0.001 0.000 0.342 99 Y C -0.257 175.782 175.900 0.232 0.000 1.058 99 Y CA -0.694 57.505 58.100 0.164 0.000 1.055 99 Y CB 1.359 39.887 38.460 0.113 0.000 1.292 99 Y HN 0.826 nan 8.280 nan 0.000 0.476 100 G N -0.851 108.127 108.800 0.296 0.000 2.428 100 G HA2 0.527 4.486 3.960 -0.001 0.000 0.304 100 G HA3 0.527 4.486 3.960 -0.001 0.000 0.304 100 G C -1.660 172.955 174.900 -0.476 0.000 1.303 100 G CA -0.401 44.735 45.100 0.061 0.000 0.825 100 G HN 1.619 nan 8.290 nan 0.000 0.484 101 c N -1.147 117.268 118.600 -0.308 0.000 3.288 101 c HA 0.916 5.485 4.570 -0.001 0.000 0.318 101 c C -1.717 172.288 174.090 -0.143 0.000 1.356 101 c CA -1.097 55.055 56.329 -0.295 0.000 1.359 101 c CB 1.593 44.078 42.510 -0.042 0.000 1.688 101 c HN 0.760 nan 8.230 nan 0.000 0.467 102 D N 0.472 120.737 120.400 -0.224 0.000 2.601 102 D HA 0.727 5.366 4.640 -0.001 0.000 0.230 102 D C -0.501 175.677 176.300 -0.203 0.000 1.106 102 D CA -0.149 53.775 54.000 -0.125 0.000 0.873 102 D CB 2.155 42.921 40.800 -0.057 0.000 1.515 102 D HN 1.132 nan 8.370 nan 0.000 0.468 103 V N -1.726 118.141 119.914 -0.078 0.000 2.914 103 V HA 0.959 5.079 4.120 -0.001 0.000 0.314 103 V C 0.721 176.837 176.094 0.036 0.000 1.084 103 V CA -0.740 61.547 62.300 -0.022 0.000 0.963 103 V CB 1.450 33.293 31.823 0.033 0.000 1.025 103 V HN 0.529 nan 8.190 nan 0.000 0.432 104 G N 1.238 110.081 108.800 0.073 0.000 2.479 104 G HA2 0.284 4.244 3.960 -0.001 0.000 0.275 104 G HA3 0.284 4.244 3.960 -0.001 0.000 0.275 104 G C 0.801 175.813 174.900 0.187 0.000 1.421 104 G CA 0.238 45.391 45.100 0.089 0.000 1.059 104 G HN 0.992 nan 8.290 nan 0.000 0.535 105 S N 0.240 116.031 115.700 0.153 0.000 2.522 105 S HA -0.038 4.432 4.470 -0.001 0.000 0.227 105 S C 1.536 176.256 174.600 0.200 0.000 0.986 105 S CA 1.036 59.357 58.200 0.202 0.000 0.929 105 S CB -0.092 63.164 63.200 0.093 0.000 0.769 105 S HN 0.713 nan 8.310 nan 0.000 0.529 106 D N -1.145 119.359 120.400 0.174 0.000 2.328 106 D HA -0.047 4.592 4.640 -0.001 0.000 0.221 106 D C -0.153 176.304 176.300 0.262 0.000 1.072 106 D CA -0.175 53.890 54.000 0.108 0.000 0.850 106 D CB -0.366 40.476 40.800 0.070 0.000 0.922 106 D HN 0.293 nan 8.370 nan 0.000 0.516 107 W N 1.160 122.491 121.300 0.051 0.000 3.572 107 W HA -0.248 4.411 4.660 -0.002 0.000 0.298 107 W C 0.057 176.608 176.519 0.053 0.000 1.113 107 W CA -0.451 56.928 57.345 0.056 0.000 0.657 107 W CB -2.406 27.074 29.460 0.034 0.000 2.150 107 W HN 0.088 nan 8.180 nan 0.000 1.471 108 R N 0.129 120.779 120.500 0.249 0.000 2.457 108 R HA 0.368 4.707 4.340 -0.001 0.000 0.284 108 R C 0.292 176.696 176.300 0.174 0.000 1.024 108 R CA -1.179 55.035 56.100 0.190 0.000 1.025 108 R CB 0.416 30.804 30.300 0.146 0.000 1.063 108 R HN -0.154 nan 8.270 nan 0.000 0.493 109 F N 2.696 122.675 119.950 0.049 0.000 2.604 109 F HA -0.162 4.365 4.527 -0.001 0.000 0.393 109 F C 0.724 176.543 175.800 0.032 0.000 1.043 109 F CA 0.377 58.392 58.000 0.026 0.000 1.227 109 F CB 0.432 39.435 39.000 0.004 0.000 1.016 109 F HN 0.427 nan 8.300 nan 0.000 0.556 110 L N 6.186 127.003 121.223 -0.677 0.000 2.356 110 L HA 0.361 4.700 4.340 -0.001 0.000 0.193 110 L C 0.281 176.746 176.870 -0.676 0.000 1.087 110 L CA 0.989 55.554 54.840 -0.458 0.000 0.817 110 L CB -0.245 41.663 42.059 -0.251 0.000 1.035 110 L HN 0.765 nan 8.230 nan 0.000 0.482 111 R N -1.766 118.134 120.500 -1.001 0.000 2.712 111 R HA 0.624 4.963 4.340 -0.001 0.000 0.272 111 R C -1.123 174.897 176.300 -0.467 0.000 1.032 111 R CA -0.506 55.259 56.100 -0.559 0.000 0.874 111 R CB 0.632 30.876 30.300 -0.093 0.000 1.256 111 R HN 0.083 nan 8.270 nan 0.000 0.468 112 G N 0.684 109.490 108.800 0.010 0.000 2.574 112 G HA2 0.719 4.678 3.960 -0.001 0.000 0.299 112 G HA3 0.719 4.678 3.960 -0.001 0.000 0.299 112 G C -1.790 173.107 174.900 -0.006 0.000 1.298 112 G CA -0.894 44.145 45.100 -0.102 0.000 0.952 112 G HN 0.561 nan 8.290 nan 0.000 0.477 113 Y N -0.976 119.456 120.300 0.221 0.000 2.597 113 Y HA 0.789 5.338 4.550 -0.001 0.000 0.340 113 Y C -0.867 175.254 175.900 0.367 0.000 1.097 113 Y CA -1.577 56.664 58.100 0.236 0.000 1.037 113 Y CB 2.159 40.720 38.460 0.169 0.000 1.305 113 Y HN 0.653 nan 8.280 nan 0.000 0.463 114 H N 1.844 121.193 119.070 0.464 0.000 3.287 114 H HA 0.350 4.905 4.556 -0.001 0.000 0.329 114 H C -1.908 173.741 175.328 0.536 0.000 1.130 114 H CA -0.495 55.862 56.048 0.516 0.000 1.593 114 H CB 1.257 31.310 29.762 0.485 0.000 1.916 114 H HN 0.998 nan 8.280 nan 0.000 0.503 115 Q N 3.787 123.907 119.800 0.533 0.000 2.365 115 Q HA 0.358 4.698 4.340 -0.001 0.000 0.269 115 Q C -1.156 175.122 176.000 0.463 0.000 1.061 115 Q CA -1.003 55.120 55.803 0.534 0.000 0.816 115 Q CB 3.016 31.966 28.738 0.353 0.000 1.325 115 Q HN 0.412 nan 8.270 nan 0.000 0.446 116 Y N 0.051 120.631 120.300 0.466 0.000 2.549 116 Y HA 0.734 5.283 4.550 -0.001 0.000 0.339 116 Y C -0.418 175.700 175.900 0.363 0.000 1.053 116 Y CA -0.616 57.724 58.100 0.400 0.000 1.105 116 Y CB 2.318 41.017 38.460 0.397 0.000 1.258 116 Y HN 0.709 nan 8.280 nan 0.000 0.478 117 A N 2.006 125.109 122.820 0.472 0.000 2.488 117 A HA 0.543 4.863 4.320 -0.001 0.000 0.298 117 A C -2.504 175.319 177.584 0.399 0.000 1.044 117 A CA -0.570 51.709 52.037 0.404 0.000 0.693 117 A CB 0.770 19.938 19.000 0.281 0.000 1.272 117 A HN 0.597 nan 8.150 nan 0.000 0.402 118 Y N 2.108 122.553 120.300 0.242 0.000 2.334 118 Y HA 0.456 5.005 4.550 -0.001 0.000 0.336 118 Y C -0.173 175.793 175.900 0.109 0.000 0.960 118 Y CA -0.723 57.467 58.100 0.150 0.000 1.164 118 Y CB 0.758 39.292 38.460 0.124 0.000 1.155 118 Y HN 0.862 nan 8.280 nan 0.000 0.478 119 D N 4.637 124.852 120.400 -0.309 0.000 2.716 119 D HA -0.172 4.468 4.640 -0.001 0.000 0.239 119 D C 1.195 177.444 176.300 -0.085 0.000 1.125 119 D CA 1.637 55.468 54.000 -0.281 0.000 0.681 119 D CB -1.206 39.316 40.800 -0.463 0.000 1.070 119 D HN 1.195 nan 8.370 nan 0.000 0.432 120 G N -0.446 108.357 108.800 0.005 0.000 2.220 120 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.269 120 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.269 120 G C 0.426 175.362 174.900 0.061 0.000 0.977 120 G CA 1.098 46.220 45.100 0.036 0.000 0.634 120 G HN 0.623 nan 8.290 nan 0.000 0.539 121 K N 0.848 121.292 120.400 0.074 0.000 2.207 121 K HA 0.450 4.769 4.320 -0.001 0.000 0.255 121 K C -0.378 176.329 176.600 0.179 0.000 0.941 121 K CA -0.894 55.452 56.287 0.099 0.000 0.825 121 K CB 0.752 33.291 32.500 0.064 0.000 1.119 121 K HN 0.012 nan 8.250 nan 0.000 0.430 122 D N 2.404 122.906 120.400 0.170 0.000 2.571 122 D HA -0.114 4.525 4.640 -0.001 0.000 0.231 122 D C -0.129 176.340 176.300 0.281 0.000 1.133 122 D CA 0.871 55.003 54.000 0.221 0.000 0.862 122 D CB 0.495 41.393 40.800 0.163 0.000 1.179 122 D HN 0.522 nan 8.370 nan 0.000 0.474 123 Y N 2.895 123.328 120.300 0.222 0.000 2.624 123 Y HA 0.381 4.930 4.550 -0.001 0.000 0.260 123 Y C 0.381 176.374 175.900 0.155 0.000 1.090 123 Y CA 0.053 58.279 58.100 0.208 0.000 1.347 123 Y CB 0.640 39.257 38.460 0.261 0.000 1.349 123 Y HN 0.415 nan 8.280 nan 0.000 0.502 124 I N 0.436 121.275 120.570 0.449 0.000 2.913 124 I HA 0.667 4.836 4.170 -0.001 0.000 0.302 124 I C -1.851 174.582 176.117 0.526 0.000 1.246 124 I CA -1.085 60.418 61.300 0.339 0.000 1.010 124 I CB 2.222 40.332 38.000 0.183 0.000 1.259 124 I HN 0.164 nan 8.210 nan 0.000 0.434 125 A N 5.534 128.678 122.820 0.541 0.000 2.517 125 A HA 0.602 4.921 4.320 -0.001 0.000 0.297 125 A C -1.791 176.115 177.584 0.537 0.000 1.050 125 A CA -0.491 51.885 52.037 0.565 0.000 0.694 125 A CB 1.590 20.811 19.000 0.370 0.000 1.277 125 A HN 0.611 nan 8.150 nan 0.000 0.400 126 L N 1.707 123.190 121.223 0.434 0.000 2.410 126 L HA 0.368 4.707 4.340 -0.001 0.000 0.273 126 L C 0.433 177.306 176.870 0.004 0.000 1.152 126 L CA 0.497 55.291 54.840 -0.077 0.000 0.855 126 L CB 0.162 42.125 42.059 -0.160 0.000 1.129 126 L HN 0.693 nan 8.230 nan 0.000 0.463 127 K N 3.517 123.854 120.400 -0.105 0.000 2.138 127 K HA 0.094 4.413 4.320 -0.001 0.000 0.251 127 K C 1.006 177.608 176.600 0.003 0.000 1.015 127 K CA -0.286 55.991 56.287 -0.016 0.000 0.917 127 K CB 0.568 33.049 32.500 -0.032 0.000 1.021 127 K HN 0.662 nan 8.250 nan 0.000 0.485 128 E N 1.173 121.399 120.200 0.044 0.000 2.208 128 E HA -0.271 4.078 4.350 -0.001 0.000 0.202 128 E C 0.973 177.609 176.600 0.059 0.000 1.014 128 E CA 2.064 58.506 56.400 0.070 0.000 0.819 128 E CB -0.040 29.698 29.700 0.064 0.000 0.735 128 E HN 0.578 nan 8.360 nan 0.000 0.469 129 D N -0.263 120.147 120.400 0.016 0.000 2.355 129 D HA -0.078 4.561 4.640 -0.001 0.000 0.218 129 D C 0.725 177.011 176.300 -0.024 0.000 1.004 129 D CA 0.144 54.149 54.000 0.008 0.000 0.880 129 D CB -0.317 40.479 40.800 -0.007 0.000 0.911 129 D HN 0.168 nan 8.370 nan 0.000 0.528 130 L N -0.892 120.293 121.223 -0.063 0.000 3.717 130 L HA -0.271 4.068 4.340 -0.001 0.000 0.411 130 L C 0.256 177.028 176.870 -0.164 0.000 1.233 130 L CA 0.431 55.201 54.840 -0.117 0.000 0.917 130 L CB -1.785 40.247 42.059 -0.045 0.000 1.902 130 L HN 0.325 nan 8.230 nan 0.000 0.894 131 R N -1.210 119.171 120.500 -0.197 0.000 2.527 131 R HA 0.293 4.632 4.340 -0.001 0.000 0.402 131 R C 0.037 176.216 176.300 -0.203 0.000 0.933 131 R CA 0.673 56.679 56.100 -0.157 0.000 1.171 131 R CB 1.280 31.539 30.300 -0.068 0.000 1.612 131 R HN 0.402 nan 8.270 nan 0.000 0.546 132 S N -0.665 114.812 115.700 -0.371 0.000 2.552 132 S HA 0.547 5.016 4.470 -0.001 0.000 0.272 132 S C -1.447 172.884 174.600 -0.448 0.000 1.150 132 S CA -1.040 56.983 58.200 -0.294 0.000 0.849 132 S CB 1.265 64.406 63.200 -0.097 0.000 1.113 132 S HN 0.232 nan 8.310 nan 0.000 0.458 133 W N 0.483 121.812 121.300 0.048 0.000 2.719 133 W HA 0.661 5.320 4.660 -0.001 0.000 0.352 133 W C -0.463 176.069 176.519 0.022 0.000 1.085 133 W CA -0.609 56.770 57.345 0.056 0.000 1.187 133 W CB 2.158 31.642 29.460 0.040 0.000 1.417 133 W HN 0.614 nan 8.180 nan 0.000 0.557 134 T N 2.215 116.961 114.554 0.320 0.000 2.912 134 T HA 0.590 4.939 4.350 -0.001 0.000 0.326 134 T C -0.208 174.566 174.700 0.122 0.000 1.080 134 T CA -0.519 61.682 62.100 0.169 0.000 1.000 134 T CB 0.480 69.435 68.868 0.145 0.000 1.008 134 T HN 0.507 nan 8.240 nan 0.000 0.473 135 A N 2.014 124.841 122.820 0.011 0.000 2.316 135 A HA 0.784 5.103 4.320 -0.001 0.000 0.284 135 A C 1.288 178.814 177.584 -0.098 0.000 1.115 135 A CA -0.469 51.497 52.037 -0.117 0.000 0.812 135 A CB 0.434 19.297 19.000 -0.229 0.000 1.064 135 A HN 0.919 nan 8.150 nan 0.000 0.489 136 A N 1.200 123.936 122.820 -0.141 0.000 2.169 136 A HA 0.417 4.737 4.320 -0.001 0.000 0.210 136 A C 0.601 178.140 177.584 -0.076 0.000 1.168 136 A CA 1.385 53.383 52.037 -0.066 0.000 0.813 136 A CB -0.206 18.788 19.000 -0.009 0.000 0.861 136 A HN 0.971 nan 8.150 nan 0.000 0.481 137 D N -4.108 116.204 120.400 -0.148 0.000 3.376 137 D HA 0.209 4.849 4.640 -0.001 0.000 0.344 137 D C 0.537 176.730 176.300 -0.177 0.000 1.428 137 D CA -0.431 53.505 54.000 -0.106 0.000 0.949 137 D CB -0.365 40.427 40.800 -0.013 0.000 1.451 137 D HN -0.183 nan 8.370 nan 0.000 0.578 138 M N 0.629 120.139 119.600 -0.150 0.000 2.066 138 M HA 0.198 4.677 4.480 -0.001 0.000 0.259 138 M C 2.110 178.192 176.300 -0.364 0.000 1.074 138 M CA 2.885 58.060 55.300 -0.208 0.000 1.114 138 M CB -1.145 31.359 32.600 -0.160 0.000 1.306 138 M HN 0.616 nan 8.290 nan 0.000 0.411 139 A N -0.377 122.156 122.820 -0.477 0.000 1.948 139 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 139 A C 2.330 179.491 177.584 -0.704 0.000 1.177 139 A CA 2.377 53.937 52.037 -0.794 0.000 0.636 139 A CB -1.478 16.921 19.000 -1.002 0.000 0.815 139 A HN 0.628 nan 8.150 nan 0.000 0.449 140 A N -1.126 121.266 122.820 -0.713 0.000 1.883 140 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 140 A C 2.111 179.360 177.584 -0.559 0.000 1.186 140 A CA 1.738 53.254 52.037 -0.867 0.000 0.624 140 A CB -0.569 17.939 19.000 -0.821 0.000 0.822 140 A HN 0.530 nan 8.150 nan 0.000 0.444 141 Q N -0.417 119.115 119.800 -0.447 0.000 2.112 141 Q HA -0.179 4.161 4.340 -0.001 0.000 0.206 141 Q C 2.248 177.981 176.000 -0.446 0.000 0.987 141 Q CA 2.212 57.766 55.803 -0.414 0.000 0.858 141 Q CB -1.167 27.406 28.738 -0.275 0.000 0.905 141 Q HN 0.733 nan 8.270 nan 0.000 0.420 142 T N 0.801 115.138 114.554 -0.363 0.000 2.665 142 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 142 T C 1.955 176.481 174.700 -0.289 0.000 1.035 142 T CA 1.983 63.936 62.100 -0.244 0.000 1.151 142 T CB -0.520 68.097 68.868 -0.417 0.000 0.862 142 T HN 0.353 nan 8.240 nan 0.000 0.438 143 T N 1.603 115.899 114.554 -0.431 0.000 2.720 143 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 143 T C 1.938 176.128 174.700 -0.850 0.000 1.037 143 T CA 1.363 63.057 62.100 -0.678 0.000 1.144 143 T CB -0.224 68.206 68.868 -0.731 0.000 0.864 143 T HN 0.426 nan 8.240 nan 0.000 0.444 144 K N 0.146 120.136 120.400 -0.683 0.000 2.020 144 K HA -0.220 4.100 4.320 -0.001 0.000 0.212 144 K C 2.110 178.467 176.600 -0.405 0.000 1.050 144 K CA 1.843 57.778 56.287 -0.587 0.000 0.929 144 K CB -0.195 32.023 32.500 -0.470 0.000 0.714 144 K HN 0.565 nan 8.250 nan 0.000 0.443 145 H N -0.128 118.818 119.070 -0.207 0.000 2.270 145 H HA -0.114 4.442 4.556 -0.001 0.000 0.299 145 H C 2.161 177.427 175.328 -0.104 0.000 1.077 145 H CA 1.984 57.960 56.048 -0.120 0.000 1.294 145 H CB -0.052 29.644 29.762 -0.110 0.000 1.371 145 H HN 0.188 nan 8.280 nan 0.000 0.491 146 K N 0.189 120.571 120.400 -0.030 0.000 2.127 146 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 146 K C 1.212 177.901 176.600 0.149 0.000 1.047 146 K CA 1.752 58.042 56.287 0.005 0.000 0.927 146 K CB -0.053 32.407 32.500 -0.066 0.000 0.716 146 K HN 0.345 nan 8.250 nan 0.000 0.450 147 W N 1.216 122.398 121.300 -0.197 0.000 2.640 147 W HA 0.106 4.765 4.660 -0.001 0.000 0.268 147 W C 1.687 178.165 176.519 -0.068 0.000 1.263 147 W CA 0.174 57.393 57.345 -0.209 0.000 1.344 147 W CB -0.419 28.740 29.460 -0.502 0.000 1.093 147 W HN 0.212 nan 8.180 nan 0.000 0.603 148 E N 0.573 120.869 120.200 0.160 0.000 2.028 148 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 148 E C 2.385 178.935 176.600 -0.084 0.000 0.988 148 E CA 1.694 58.154 56.400 0.101 0.000 0.799 148 E CB -0.465 29.298 29.700 0.105 0.000 0.755 148 E HN 0.061 nan 8.360 nan 0.000 0.447 149 A N 1.466 124.278 122.820 -0.014 0.000 1.908 149 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 149 A C 2.374 179.983 177.584 0.042 0.000 1.181 149 A CA 1.803 53.828 52.037 -0.020 0.000 0.627 149 A CB -0.735 18.289 19.000 0.040 0.000 0.818 149 A HN 0.298 nan 8.150 nan 0.000 0.445 150 A N -2.574 120.301 122.820 0.092 0.000 2.121 150 A HA -0.028 4.292 4.320 -0.001 0.000 0.218 150 A C 0.953 178.661 177.584 0.207 0.000 1.154 150 A CA 1.147 53.264 52.037 0.134 0.000 0.679 150 A CB -0.672 18.388 19.000 0.100 0.000 0.795 150 A HN 0.715 nan 8.150 nan 0.000 0.458 151 H N -2.631 116.496 119.070 0.095 0.000 2.862 151 H HA -0.146 4.410 4.556 -0.001 0.000 0.290 151 H C 1.210 176.584 175.328 0.076 0.000 1.211 151 H CA 0.527 56.628 56.048 0.089 0.000 1.140 151 H CB -2.004 27.787 29.762 0.048 0.000 1.341 151 H HN 0.323 nan 8.280 nan 0.000 0.392 152 V N 0.182 120.189 119.914 0.154 0.000 2.332 152 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 152 V C 2.735 178.925 176.094 0.160 0.000 1.055 152 V CA 2.211 64.548 62.300 0.063 0.000 1.038 152 V CB -0.761 30.987 31.823 -0.125 0.000 0.651 152 V HN 0.695 nan 8.190 nan 0.000 0.450 153 A N 0.099 123.097 122.820 0.298 0.000 1.927 153 A HA -0.323 3.996 4.320 -0.001 0.000 0.220 153 A C 2.098 179.706 177.584 0.040 0.000 1.185 153 A CA 2.408 54.521 52.037 0.127 0.000 0.639 153 A CB -0.565 18.455 19.000 0.033 0.000 0.820 153 A HN 0.604 nan 8.150 nan 0.000 0.451 154 E N 0.026 120.272 120.200 0.076 0.000 2.106 154 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 154 E C 2.246 178.861 176.600 0.025 0.000 0.984 154 E CA 1.485 57.913 56.400 0.047 0.000 0.806 154 E CB -0.301 29.447 29.700 0.080 0.000 0.750 154 E HN 0.802 nan 8.360 nan 0.000 0.458 155 Q N 0.157 119.975 119.800 0.030 0.000 2.084 155 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 155 Q C 2.288 178.301 176.000 0.022 0.000 0.978 155 Q CA 1.027 56.834 55.803 0.007 0.000 0.844 155 Q CB -0.220 28.501 28.738 -0.028 0.000 0.898 155 Q HN 0.295 nan 8.270 nan 0.000 0.426 156 L N 0.354 121.589 121.223 0.021 0.000 2.005 156 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 156 L C 2.721 179.619 176.870 0.046 0.000 1.072 156 L CA 1.208 56.083 54.840 0.058 0.000 0.744 156 L CB -0.407 41.675 42.059 0.037 0.000 0.895 156 L HN 0.173 nan 8.230 nan 0.000 0.433 157 R N 0.100 120.593 120.500 -0.011 0.000 2.154 157 R HA -0.239 4.101 4.340 -0.001 0.000 0.248 157 R C 2.161 178.405 176.300 -0.093 0.000 1.155 157 R CA 1.602 57.663 56.100 -0.066 0.000 0.979 157 R CB -0.203 30.053 30.300 -0.072 0.000 0.869 157 R HN 0.412 nan 8.270 nan 0.000 0.452 158 A N -0.525 122.277 122.820 -0.030 0.000 1.930 158 A HA -0.159 4.160 4.320 -0.001 0.000 0.215 158 A C 1.894 179.494 177.584 0.027 0.000 1.176 158 A CA 1.008 53.033 52.037 -0.020 0.000 0.632 158 A CB -0.605 18.399 19.000 0.007 0.000 0.819 158 A HN 0.606 nan 8.150 nan 0.000 0.445 159 Y N 0.582 120.857 120.300 -0.042 0.000 2.286 159 Y HA 0.042 4.592 4.550 -0.001 0.000 0.293 159 Y C 1.690 177.604 175.900 0.023 0.000 1.124 159 Y CA 1.242 59.337 58.100 -0.009 0.000 1.178 159 Y CB -0.309 38.130 38.460 -0.034 0.000 1.010 159 Y HN 0.165 nan 8.280 nan 0.000 0.536 160 L N 0.115 121.164 121.223 -0.290 0.000 2.275 160 L HA -0.105 4.234 4.340 -0.001 0.000 0.215 160 L C 1.432 178.179 176.870 -0.206 0.000 1.119 160 L CA 1.475 56.140 54.840 -0.292 0.000 0.790 160 L CB -0.320 41.710 42.059 -0.048 0.000 0.919 160 L HN 0.282 nan 8.230 nan 0.000 0.443 161 E N -1.050 118.959 120.200 -0.318 0.000 2.526 161 E HA 0.121 4.470 4.350 -0.001 0.000 0.208 161 E C 1.401 177.886 176.600 -0.190 0.000 0.997 161 E CA 0.290 56.420 56.400 -0.450 0.000 0.961 161 E CB 0.818 30.130 29.700 -0.648 0.000 1.030 161 E HN 0.436 nan 8.360 nan 0.000 0.483 162 G N 0.502 109.238 108.800 -0.107 0.000 2.446 162 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.200 162 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.200 162 G C 1.358 176.288 174.900 0.051 0.000 1.707 162 G CA 0.253 45.344 45.100 -0.016 0.000 0.697 162 G HN 0.018 nan 8.290 nan 0.000 0.675 163 T N 0.622 115.264 114.554 0.148 0.000 2.720 163 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 163 T C 2.263 177.139 174.700 0.293 0.000 1.037 163 T CA 1.505 63.806 62.100 0.334 0.000 1.144 163 T CB -0.552 68.660 68.868 0.574 0.000 0.864 163 T HN 0.342 nan 8.240 nan 0.000 0.444 164 c N 1.885 120.467 118.600 -0.030 0.000 2.473 164 c HA -0.062 4.507 4.570 -0.001 0.000 0.279 164 c C 2.931 177.082 174.090 0.102 0.000 1.250 164 c CA 1.054 57.369 56.329 -0.022 0.000 1.713 164 c CB -1.246 41.055 42.510 -0.348 0.000 2.066 164 c HN 0.523 nan 8.230 nan 0.000 0.474 165 V N 0.457 120.411 119.914 0.068 0.000 2.407 165 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 165 V C 2.294 178.408 176.094 0.033 0.000 1.055 165 V CA 2.568 64.918 62.300 0.084 0.000 1.049 165 V CB -1.363 30.549 31.823 0.148 0.000 0.662 165 V HN 0.779 nan 8.190 nan 0.000 0.455 166 E N 0.046 120.261 120.200 0.024 0.000 2.013 166 E HA -0.283 4.066 4.350 -0.001 0.000 0.202 166 E C 1.918 178.415 176.600 -0.172 0.000 1.018 166 E CA 2.300 58.652 56.400 -0.081 0.000 0.834 166 E CB -0.458 29.190 29.700 -0.088 0.000 0.770 166 E HN 0.701 nan 8.360 nan 0.000 0.459 167 W N 0.450 121.695 121.300 -0.092 0.000 2.425 167 W HA -0.094 4.565 4.660 -0.001 0.000 0.277 167 W C 2.230 178.491 176.519 -0.430 0.000 1.231 167 W CA 0.402 57.565 57.345 -0.302 0.000 1.248 167 W CB -0.261 29.123 29.460 -0.127 0.000 1.117 167 W HN 0.301 nan 8.180 nan 0.000 0.568 168 L N 1.183 122.459 121.223 0.087 0.000 1.970 168 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 168 L C 2.310 179.049 176.870 -0.219 0.000 1.071 168 L CA 1.954 56.821 54.840 0.045 0.000 0.751 168 L CB -1.093 40.977 42.059 0.019 0.000 0.889 168 L HN -0.067 nan 8.230 nan 0.000 0.432 169 R N -0.784 119.548 120.500 -0.281 0.000 2.105 169 R HA -0.215 4.125 4.340 -0.001 0.000 0.239 169 R C 2.442 178.589 176.300 -0.254 0.000 1.135 169 R CA 1.700 57.569 56.100 -0.384 0.000 0.967 169 R CB -0.388 29.880 30.300 -0.053 0.000 0.861 169 R HN 0.402 nan 8.270 nan 0.000 0.442 170 R N 0.011 120.341 120.500 -0.284 0.000 2.073 170 R HA -0.184 4.155 4.340 -0.001 0.000 0.234 170 R C 1.824 178.040 176.300 -0.140 0.000 1.134 170 R CA 1.693 57.614 56.100 -0.298 0.000 0.952 170 R CB -0.299 29.643 30.300 -0.598 0.000 0.850 170 R HN 0.182 nan 8.270 nan 0.000 0.433 171 Y N 0.672 120.994 120.300 0.037 0.000 2.224 171 Y HA -0.126 4.423 4.550 -0.001 0.000 0.289 171 Y C 2.046 177.771 175.900 -0.290 0.000 1.146 171 Y CA 0.910 59.061 58.100 0.086 0.000 1.182 171 Y CB -0.482 38.075 38.460 0.161 0.000 0.983 171 Y HN 0.057 nan 8.280 nan 0.000 0.524 172 L N -0.329 120.738 121.223 -0.261 0.000 2.187 172 L HA -0.223 4.116 4.340 -0.001 0.000 0.213 172 L C 1.934 178.735 176.870 -0.114 0.000 1.100 172 L CA 1.482 56.078 54.840 -0.407 0.000 0.765 172 L CB -0.328 41.192 42.059 -0.897 0.000 0.904 172 L HN 0.276 nan 8.230 nan 0.000 0.437 173 E N -0.759 119.447 120.200 0.011 0.000 2.102 173 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 173 E C 1.882 178.521 176.600 0.065 0.000 0.971 173 E CA 0.419 56.874 56.400 0.091 0.000 0.821 173 E CB 0.044 29.817 29.700 0.121 0.000 0.777 173 E HN 0.347 nan 8.360 nan 0.000 0.460 174 N N 0.649 119.413 118.700 0.108 0.000 2.061 174 N HA -0.118 4.621 4.740 -0.001 0.000 0.193 174 N C 1.304 176.941 175.510 0.212 0.000 1.030 174 N CA 1.594 54.774 53.050 0.216 0.000 0.856 174 N CB -0.438 38.301 38.487 0.420 0.000 1.023 174 N HN 0.189 nan 8.380 nan 0.000 0.424 175 G N 0.627 109.449 108.800 0.035 0.000 4.291 175 G HA2 0.097 4.056 3.960 -0.001 0.000 0.304 175 G HA3 0.097 4.056 3.960 -0.001 0.000 0.304 175 G C 1.021 175.769 174.900 -0.253 0.000 1.264 175 G CA -0.364 44.632 45.100 -0.174 0.000 1.039 175 G HN 0.342 nan 8.290 nan 0.000 0.578 176 K N 0.209 120.551 120.400 -0.096 0.000 2.063 176 K HA -0.137 4.182 4.320 -0.001 0.000 0.208 176 K C 1.434 178.000 176.600 -0.056 0.000 1.048 176 K CA 1.422 57.673 56.287 -0.060 0.000 0.928 176 K CB -0.113 32.396 32.500 0.015 0.000 0.713 176 K HN 0.371 nan 8.250 nan 0.000 0.442 177 E N 0.465 120.641 120.200 -0.040 0.000 2.268 177 E HA -0.080 4.270 4.350 -0.001 0.000 0.195 177 E C 1.619 178.173 176.600 -0.076 0.000 0.995 177 E CA 1.403 57.785 56.400 -0.031 0.000 0.836 177 E CB -0.002 29.694 29.700 -0.006 0.000 0.763 177 E HN 0.434 nan 8.360 nan 0.000 0.491 178 T N 0.975 115.446 114.554 -0.138 0.000 2.866 178 T HA 0.070 4.419 4.350 -0.001 0.000 0.250 178 T C 1.918 176.446 174.700 -0.287 0.000 1.033 178 T CA 0.412 62.380 62.100 -0.220 0.000 1.145 178 T CB 0.047 68.772 68.868 -0.239 0.000 0.866 178 T HN 0.043 nan 8.240 nan 0.000 0.434 179 L N 0.621 121.656 121.223 -0.313 0.000 2.270 179 L HA 0.144 4.484 4.340 -0.001 0.000 0.210 179 L C 2.064 178.920 176.870 -0.022 0.000 1.104 179 L CA 0.983 55.677 54.840 -0.242 0.000 0.804 179 L CB -0.307 41.466 42.059 -0.476 0.000 0.937 179 L HN 0.235 nan 8.230 nan 0.000 0.450 180 Q N 0.516 120.308 119.800 -0.013 0.000 2.220 180 Q HA 0.108 4.447 4.340 -0.001 0.000 0.205 180 Q C 0.077 176.155 176.000 0.129 0.000 0.865 180 Q CA -0.252 55.620 55.803 0.115 0.000 0.960 180 Q CB 0.481 29.284 28.738 0.107 0.000 1.097 180 Q HN 0.474 nan 8.270 nan 0.000 0.493 181 R N 0.479 121.035 120.500 0.093 0.000 2.528 181 R HA 0.452 4.791 4.340 -0.001 0.000 0.271 181 R C -0.202 176.237 176.300 0.233 0.000 1.056 181 R CA -0.293 55.873 56.100 0.109 0.000 1.117 181 R CB 0.541 30.856 30.300 0.025 0.000 1.085 181 R HN -0.164 nan 8.270 nan 0.000 0.530 182 T N -0.963 113.731 114.554 0.232 0.000 2.890 182 T HA 0.232 4.581 4.350 -0.001 0.000 0.295 182 T C -1.122 173.763 174.700 0.308 0.000 0.993 182 T CA -1.095 61.206 62.100 0.335 0.000 0.979 182 T CB 1.290 70.314 68.868 0.260 0.000 0.967 182 T HN 0.516 nan 8.240 nan 0.000 0.441 183 D N 3.409 124.033 120.400 0.372 0.000 2.380 183 D HA 0.504 5.144 4.640 -0.001 0.000 0.230 183 D C 0.692 177.139 176.300 0.245 0.000 1.154 183 D CA -0.071 54.086 54.000 0.262 0.000 0.859 183 D CB 1.200 42.135 40.800 0.225 0.000 1.045 183 D HN 0.922 nan 8.370 nan 0.000 0.495 184 A N 4.627 127.556 122.820 0.182 0.000 2.466 184 A HA 0.328 4.648 4.320 -0.001 0.000 0.238 184 A C -1.996 175.611 177.584 0.039 0.000 1.074 184 A CA -0.845 51.252 52.037 0.100 0.000 0.774 184 A CB -0.176 18.894 19.000 0.117 0.000 1.015 184 A HN 0.344 nan 8.150 nan 0.000 0.498 185 P HA 0.157 nan 4.420 nan 0.000 0.271 185 P C -0.992 176.369 177.300 0.103 0.000 1.218 185 P CA -0.000 63.138 63.100 0.064 0.000 0.780 185 P CB 0.509 32.139 31.700 -0.116 0.000 0.901 186 K N 1.663 122.161 120.400 0.164 0.000 2.299 186 K HA 0.301 4.621 4.320 -0.001 0.000 0.268 186 K C 0.422 177.138 176.600 0.193 0.000 1.075 186 K CA -0.349 56.028 56.287 0.150 0.000 0.936 186 K CB 0.526 33.108 32.500 0.136 0.000 1.228 186 K HN 0.481 nan 8.250 nan 0.000 0.454 187 T N 0.276 114.924 114.554 0.158 0.000 2.907 187 T HA 0.421 4.770 4.350 -0.001 0.000 0.284 187 T C -0.234 174.606 174.700 0.233 0.000 1.004 187 T CA -0.734 61.459 62.100 0.156 0.000 1.063 187 T CB 1.213 70.125 68.868 0.074 0.000 0.992 187 T HN 0.757 nan 8.240 nan 0.000 0.483 188 H N 0.592 119.791 119.070 0.216 0.000 3.024 188 H HA 0.413 4.968 4.556 -0.001 0.000 0.324 188 H C -1.795 173.725 175.328 0.321 0.000 1.347 188 H CA -1.179 54.996 56.048 0.211 0.000 1.182 188 H CB 0.989 30.840 29.762 0.149 0.000 1.889 188 H HN 0.622 nan 8.280 nan 0.000 0.528 189 M N 1.681 121.544 119.600 0.438 0.000 2.654 189 M HA 0.454 4.933 4.480 -0.001 0.000 0.310 189 M C -0.184 176.425 176.300 0.515 0.000 1.211 189 M CA -0.725 54.833 55.300 0.430 0.000 0.947 189 M CB 2.246 35.141 32.600 0.491 0.000 1.647 189 M HN 0.822 nan 8.290 nan 0.000 0.481 190 T N -2.547 112.167 114.554 0.266 0.000 2.903 190 T HA 0.470 4.820 4.350 -0.001 0.000 0.299 190 T C -1.243 173.213 174.700 -0.406 0.000 1.093 190 T CA -0.797 61.321 62.100 0.030 0.000 1.002 190 T CB 1.983 70.888 68.868 0.061 0.000 1.127 190 T HN 0.721 nan 8.240 nan 0.000 0.488 191 H N 0.962 119.564 119.070 -0.781 0.000 2.609 191 H HA 0.463 5.019 4.556 -0.001 0.000 0.344 191 H C -1.442 173.454 175.328 -0.720 0.000 1.040 191 H CA -0.378 55.126 56.048 -0.907 0.000 1.216 191 H CB 1.234 30.171 29.762 -1.374 0.000 1.529 191 H HN 0.899 nan 8.280 nan 0.000 0.519 192 H N 2.244 121.118 119.070 -0.326 0.000 2.782 192 H HA 0.474 5.029 4.556 -0.001 0.000 0.347 192 H C -0.552 174.654 175.328 -0.203 0.000 1.038 192 H CA -0.738 55.221 56.048 -0.149 0.000 1.255 192 H CB 1.750 31.418 29.762 -0.156 0.000 1.623 192 H HN 0.729 nan 8.280 nan 0.000 0.525 193 A N 3.048 125.910 122.820 0.069 0.000 2.396 193 A HA 0.230 4.549 4.320 -0.001 0.000 0.279 193 A C 0.875 178.421 177.584 -0.062 0.000 1.165 193 A CA -0.378 51.650 52.037 -0.014 0.000 0.824 193 A CB -0.007 19.012 19.000 0.033 0.000 1.100 193 A HN 0.655 nan 8.150 nan 0.000 0.516 194 V N 2.594 122.430 119.914 -0.130 0.000 2.878 194 V HA 0.023 4.143 4.120 -0.001 0.000 0.250 194 V C 1.388 177.401 176.094 -0.136 0.000 1.075 194 V CA 1.738 63.960 62.300 -0.130 0.000 1.096 194 V CB -0.940 30.791 31.823 -0.154 0.000 0.724 194 V HN 1.035 nan 8.190 nan 0.000 0.467 195 S N -0.138 115.450 115.700 -0.188 0.000 2.880 195 S HA 0.247 4.717 4.470 -0.001 0.000 0.308 195 S C 0.381 174.898 174.600 -0.138 0.000 1.195 195 S CA 0.129 58.221 58.200 -0.180 0.000 0.866 195 S CB 1.408 64.410 63.200 -0.330 0.000 1.254 195 S HN 0.231 nan 8.310 nan 0.000 0.571 196 D N 0.077 120.443 120.400 -0.056 0.000 2.289 196 D HA -0.014 4.625 4.640 -0.001 0.000 0.207 196 D C 1.215 177.537 176.300 0.037 0.000 0.966 196 D CA 1.677 55.686 54.000 0.016 0.000 0.868 196 D CB -0.869 39.973 40.800 0.071 0.000 0.943 196 D HN 0.897 nan 8.370 nan 0.000 0.514 197 H N -2.031 117.033 119.070 -0.010 0.000 2.874 197 H HA 0.460 5.015 4.556 -0.001 0.000 0.264 197 H C 0.052 175.363 175.328 -0.028 0.000 1.007 197 H CA -0.480 55.561 56.048 -0.012 0.000 1.207 197 H CB 0.305 30.060 29.762 -0.012 0.000 1.487 197 H HN -0.037 nan 8.280 nan 0.000 0.505 198 E N 0.581 120.483 120.200 -0.495 0.000 2.288 198 E HA 0.710 5.060 4.350 -0.001 0.000 0.268 198 E C -1.287 175.148 176.600 -0.275 0.000 0.885 198 E CA -1.226 54.954 56.400 -0.367 0.000 0.767 198 E CB 2.431 31.852 29.700 -0.466 0.000 1.220 198 E HN 0.411 nan 8.360 nan 0.000 0.427 199 A N 1.677 124.324 122.820 -0.290 0.000 2.449 199 A HA 0.602 4.921 4.320 -0.001 0.000 0.302 199 A C -0.690 176.570 177.584 -0.540 0.000 1.048 199 A CA -0.639 51.163 52.037 -0.392 0.000 0.708 199 A CB 1.823 20.590 19.000 -0.389 0.000 1.274 199 A HN 0.454 nan 8.150 nan 0.000 0.410 200 T N 2.351 116.567 114.554 -0.563 0.000 2.799 200 T HA 0.542 4.892 4.350 -0.001 0.000 0.286 200 T C -0.362 173.922 174.700 -0.693 0.000 0.973 200 T CA 0.014 61.800 62.100 -0.524 0.000 1.035 200 T CB 0.278 68.955 68.868 -0.318 0.000 0.932 200 T HN 0.417 nan 8.240 nan 0.000 0.469 201 L N 3.713 124.539 121.223 -0.662 0.000 2.298 201 L HA 0.558 4.897 4.340 -0.001 0.000 0.284 201 L C 0.312 177.003 176.870 -0.299 0.000 1.013 201 L CA -0.722 53.769 54.840 -0.581 0.000 0.824 201 L CB 1.307 42.907 42.059 -0.765 0.000 1.221 201 L HN 0.410 nan 8.230 nan 0.000 0.418 202 R N 2.714 123.147 120.500 -0.112 0.000 2.445 202 R HA 0.469 4.808 4.340 -0.001 0.000 0.308 202 R C -1.239 175.150 176.300 0.148 0.000 0.961 202 R CA -0.411 55.674 56.100 -0.025 0.000 0.862 202 R CB 1.670 31.757 30.300 -0.355 0.000 1.144 202 R HN 0.660 nan 8.270 nan 0.000 0.447 203 c N 6.077 124.815 118.600 0.229 0.000 2.273 203 c HA 0.501 5.070 4.570 -0.001 0.000 0.328 203 c C -1.023 173.003 174.090 -0.106 0.000 1.275 203 c CA -0.544 55.815 56.329 0.050 0.000 1.704 203 c CB -0.392 41.984 42.510 -0.223 0.000 2.326 203 c HN 0.903 nan 8.230 nan 0.000 0.517 204 W N 4.390 125.642 121.300 -0.080 0.000 2.475 204 W HA 0.602 5.262 4.660 -0.001 0.000 0.317 204 W C -0.091 176.404 176.519 -0.040 0.000 1.046 204 W CA -0.394 56.892 57.345 -0.097 0.000 1.215 204 W CB 1.481 30.635 29.460 -0.510 0.000 1.335 204 W HN 0.881 nan 8.180 nan 0.000 0.471 205 A N 5.428 128.479 122.820 0.385 0.000 2.304 205 A HA 0.841 5.161 4.320 -0.001 0.000 0.314 205 A C -1.243 176.686 177.584 0.575 0.000 1.187 205 A CA -0.521 51.713 52.037 0.328 0.000 0.810 205 A CB 0.596 19.642 19.000 0.077 0.000 1.183 205 A HN 0.688 nan 8.150 nan 0.000 0.487 206 L N 1.100 122.599 121.223 0.461 0.000 2.323 206 L HA 0.522 4.861 4.340 -0.001 0.000 0.265 206 L C 1.077 178.105 176.870 0.263 0.000 1.012 206 L CA -0.969 54.082 54.840 0.352 0.000 0.820 206 L CB 1.897 44.093 42.059 0.228 0.000 1.334 206 L HN 0.824 nan 8.230 nan 0.000 0.427 207 S N 1.446 117.199 115.700 0.088 0.000 3.348 207 S HA -0.222 4.247 4.470 -0.001 0.000 0.366 207 S C -0.192 174.456 174.600 0.081 0.000 0.953 207 S CA 0.550 58.758 58.200 0.012 0.000 1.255 207 S CB -1.301 61.918 63.200 0.031 0.000 0.906 207 S HN 0.420 nan 8.310 nan 0.000 0.495 208 F N -0.351 119.655 119.950 0.094 0.000 2.408 208 F HA 0.826 5.353 4.527 -0.000 0.000 0.325 208 F C -0.418 175.554 175.800 0.286 0.000 1.082 208 F CA -1.465 56.566 58.000 0.053 0.000 1.032 208 F CB 0.575 39.435 39.000 -0.232 0.000 1.259 208 F HN 0.149 nan 8.300 nan 0.000 0.503 209 Y N 1.139 121.690 120.300 0.417 0.000 2.474 209 Y HA 0.437 4.987 4.550 -0.001 0.000 0.326 209 Y C -3.017 173.208 175.900 0.541 0.000 1.160 209 Y CA -2.252 56.127 58.100 0.466 0.000 1.056 209 Y CB 2.114 40.723 38.460 0.249 0.000 1.330 209 Y HN 0.441 nan 8.280 nan 0.000 0.447 210 P HA 0.275 nan 4.420 nan 0.000 0.286 210 P C -0.145 177.239 177.300 0.139 0.000 1.293 210 P CA 0.564 63.391 63.100 -0.455 0.000 0.770 210 P CB 0.756 32.232 31.700 -0.374 0.000 1.206 211 A N -0.908 121.806 122.820 -0.176 0.000 1.969 211 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 211 A C 1.047 178.659 177.584 0.047 0.000 1.169 211 A CA 1.074 52.917 52.037 -0.323 0.000 0.635 211 A CB -1.259 17.036 19.000 -1.174 0.000 0.810 211 A HN 0.600 nan 8.150 nan 0.000 0.445 212 E N -0.087 120.082 120.200 -0.052 0.000 2.558 212 E HA 0.330 4.679 4.350 -0.001 0.000 0.255 212 E C -0.483 176.118 176.600 0.001 0.000 0.968 212 E CA 0.537 56.901 56.400 -0.060 0.000 0.939 212 E CB -0.008 29.623 29.700 -0.116 0.000 0.921 212 E HN 0.409 nan 8.360 nan 0.000 0.477 213 I N 2.935 123.466 120.570 -0.064 0.000 2.882 213 I HA 0.281 4.451 4.170 -0.001 0.000 0.298 213 I C -1.359 174.681 176.117 -0.129 0.000 1.462 213 I CA -0.483 60.738 61.300 -0.131 0.000 1.000 213 I CB 2.373 40.120 38.000 -0.421 0.000 1.340 213 I HN 0.463 nan 8.210 nan 0.000 0.462 214 T N 6.478 120.957 114.554 -0.126 0.000 2.847 214 T HA 0.539 4.889 4.350 -0.001 0.000 0.291 214 T C -0.766 173.863 174.700 -0.119 0.000 0.998 214 T CA -0.383 61.653 62.100 -0.107 0.000 0.967 214 T CB 0.825 69.645 68.868 -0.081 0.000 0.954 214 T HN 0.228 nan 8.240 nan 0.000 0.441 215 L N 4.279 125.427 121.223 -0.126 0.000 2.296 215 L HA 0.729 5.068 4.340 -0.001 0.000 0.286 215 L C 0.612 177.401 176.870 -0.135 0.000 1.023 215 L CA -0.780 53.968 54.840 -0.154 0.000 0.812 215 L CB 1.618 43.581 42.059 -0.161 0.000 1.223 215 L HN 0.710 nan 8.230 nan 0.000 0.421 216 T N -1.699 112.756 114.554 -0.166 0.000 2.896 216 T HA 0.571 4.921 4.350 -0.001 0.000 0.297 216 T C -1.422 173.180 174.700 -0.164 0.000 1.108 216 T CA -0.709 61.332 62.100 -0.098 0.000 1.004 216 T CB 1.675 70.513 68.868 -0.050 0.000 1.159 216 T HN 0.435 nan 8.240 nan 0.000 0.499 217 W N 0.921 122.269 121.300 0.080 0.000 2.632 217 W HA 0.557 5.216 4.660 -0.002 0.000 0.328 217 W C -0.280 176.284 176.519 0.075 0.000 1.044 217 W CA -0.687 56.734 57.345 0.126 0.000 1.225 217 W CB 2.110 31.657 29.460 0.145 0.000 1.396 217 W HN 0.610 nan 8.180 nan 0.000 0.499 218 Q N 3.429 123.464 119.800 0.391 0.000 2.339 218 Q HA 0.336 4.675 4.340 -0.001 0.000 0.268 218 Q C -0.502 175.514 176.000 0.028 0.000 1.027 218 Q CA -1.061 54.829 55.803 0.145 0.000 0.759 218 Q CB 2.532 31.309 28.738 0.065 0.000 1.244 218 Q HN 0.380 nan 8.270 nan 0.000 0.464 219 R N 2.954 123.341 120.500 -0.188 0.000 2.210 219 R HA 0.043 4.382 4.340 -0.001 0.000 0.338 219 R C -0.469 175.692 176.300 -0.232 0.000 1.062 219 R CA 0.290 56.091 56.100 -0.498 0.000 0.902 219 R CB 0.244 30.109 30.300 -0.725 0.000 1.050 219 R HN 0.649 nan 8.270 nan 0.000 0.461 220 D N 3.023 123.331 120.400 -0.154 0.000 2.758 220 D HA -0.218 4.421 4.640 -0.001 0.000 0.191 220 D C 0.663 176.948 176.300 -0.025 0.000 1.036 220 D CA 2.053 56.018 54.000 -0.057 0.000 1.030 220 D CB -0.831 39.934 40.800 -0.059 0.000 1.109 220 D HN 0.937 nan 8.370 nan 0.000 0.430 221 G N -0.109 108.672 108.800 -0.032 0.000 2.227 221 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.168 221 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.168 221 G C -0.252 174.614 174.900 -0.056 0.000 1.006 221 G CA 0.044 45.129 45.100 -0.026 0.000 0.684 221 G HN 0.329 nan 8.290 nan 0.000 0.489 222 E N 1.512 121.677 120.200 -0.057 0.000 2.197 222 E HA 0.294 4.643 4.350 -0.001 0.000 0.281 222 E C -0.928 175.652 176.600 -0.033 0.000 0.995 222 E CA -0.748 55.623 56.400 -0.049 0.000 0.808 222 E CB 1.278 30.951 29.700 -0.046 0.000 1.093 222 E HN 0.236 nan 8.360 nan 0.000 0.394 223 D N 3.173 123.557 120.400 -0.027 0.000 2.382 223 D HA -0.036 4.603 4.640 -0.001 0.000 0.259 223 D C 0.414 176.734 176.300 0.033 0.000 1.224 223 D CA 0.304 54.306 54.000 0.002 0.000 0.894 223 D CB 0.868 41.657 40.800 -0.018 0.000 1.127 223 D HN 0.243 nan 8.370 nan 0.000 0.487 224 Q N 1.265 121.119 119.800 0.089 0.000 2.265 224 Q HA -0.017 4.322 4.340 -0.001 0.000 0.217 224 Q C 1.588 177.644 176.000 0.093 0.000 0.916 224 Q CA 0.066 55.928 55.803 0.099 0.000 0.948 224 Q CB -0.387 28.449 28.738 0.163 0.000 1.020 224 Q HN 0.565 nan 8.270 nan 0.000 0.462 225 T N -2.828 111.765 114.554 0.065 0.000 2.918 225 T HA -0.211 4.139 4.350 -0.001 0.000 0.271 225 T C 1.520 176.242 174.700 0.037 0.000 1.104 225 T CA 1.195 63.324 62.100 0.049 0.000 1.114 225 T CB 0.107 68.987 68.868 0.020 0.000 0.855 225 T HN 0.297 nan 8.240 nan 0.000 0.518 226 Q N 0.318 120.138 119.800 0.033 0.000 2.376 226 Q HA 0.042 4.381 4.340 -0.001 0.000 0.206 226 Q C 0.623 176.640 176.000 0.027 0.000 0.921 226 Q CA 0.697 56.514 55.803 0.023 0.000 0.911 226 Q CB 0.459 29.207 28.738 0.015 0.000 1.032 226 Q HN 0.645 nan 8.270 nan 0.000 0.510 227 D N 0.652 121.076 120.400 0.041 0.000 2.670 227 D HA 0.129 4.769 4.640 -0.001 0.000 0.255 227 D C -0.616 175.710 176.300 0.044 0.000 1.286 227 D CA 0.177 54.198 54.000 0.035 0.000 0.830 227 D CB 1.082 41.904 40.800 0.036 0.000 1.065 227 D HN -0.103 nan 8.370 nan 0.000 0.486 228 T N 0.868 115.463 114.554 0.068 0.000 2.812 228 T HA 0.183 4.533 4.350 -0.001 0.000 0.282 228 T C -0.255 174.499 174.700 0.090 0.000 0.990 228 T CA -0.590 61.578 62.100 0.113 0.000 0.960 228 T CB 2.561 71.553 68.868 0.208 0.000 0.948 228 T HN 0.032 nan 8.240 nan 0.000 0.438 229 E N 3.459 123.724 120.200 0.109 0.000 2.194 229 E HA 0.448 4.798 4.350 -0.001 0.000 0.284 229 E C -1.192 175.423 176.600 0.025 0.000 1.035 229 E CA -0.628 55.824 56.400 0.086 0.000 0.836 229 E CB 0.462 30.265 29.700 0.171 0.000 1.070 229 E HN 0.283 nan 8.360 nan 0.000 0.401 230 L N 6.618 127.768 121.223 -0.121 0.000 2.406 230 L HA 0.303 4.642 4.340 -0.001 0.000 0.270 230 L C -0.953 175.691 176.870 -0.376 0.000 0.982 230 L CA -0.896 53.801 54.840 -0.238 0.000 0.843 230 L CB 1.678 43.665 42.059 -0.119 0.000 1.225 230 L HN 0.531 nan 8.230 nan 0.000 0.412 231 V N 1.142 120.650 119.914 -0.678 0.000 2.834 231 V HA 0.485 4.604 4.120 -0.001 0.000 0.301 231 V C 0.455 176.341 176.094 -0.347 0.000 1.066 231 V CA -0.794 61.157 62.300 -0.583 0.000 1.052 231 V CB 0.861 32.147 31.823 -0.894 0.000 1.021 231 V HN 0.788 nan 8.190 nan 0.000 0.480 232 E N 1.335 121.398 120.200 -0.228 0.000 2.413 232 E HA 0.131 4.480 4.350 -0.001 0.000 0.263 232 E C 0.092 176.624 176.600 -0.114 0.000 1.015 232 E CA 0.026 56.338 56.400 -0.147 0.000 0.916 232 E CB 0.503 30.139 29.700 -0.107 0.000 0.947 232 E HN 0.854 nan 8.360 nan 0.000 0.440 233 T N 4.186 118.695 114.554 -0.076 0.000 2.871 233 T HA 0.021 4.371 4.350 -0.001 0.000 0.296 233 T C 0.221 174.927 174.700 0.011 0.000 0.998 233 T CA 0.372 62.469 62.100 -0.006 0.000 1.162 233 T CB 0.038 68.887 68.868 -0.032 0.000 0.947 233 T HN 0.394 nan 8.240 nan 0.000 0.536 234 R N 2.840 123.399 120.500 0.099 0.000 2.803 234 R HA 0.635 4.974 4.340 -0.001 0.000 0.276 234 R C -3.331 173.130 176.300 0.268 0.000 0.978 234 R CA -2.622 53.562 56.100 0.140 0.000 0.939 234 R CB 0.863 31.220 30.300 0.095 0.000 1.179 234 R HN 0.232 nan 8.270 nan 0.000 0.472 235 P HA 0.100 nan 4.420 nan 0.000 0.275 235 P C -0.202 177.088 177.300 -0.017 0.000 1.227 235 P CA -0.065 63.087 63.100 0.086 0.000 0.781 235 P CB 1.318 33.054 31.700 0.061 0.000 0.906 236 A N 2.709 125.446 122.820 -0.139 0.000 2.021 236 A HA 0.332 4.652 4.320 -0.001 0.000 0.216 236 A C 1.695 179.234 177.584 -0.075 0.000 1.163 236 A CA 1.464 53.450 52.037 -0.085 0.000 0.676 236 A CB -1.193 17.736 19.000 -0.118 0.000 0.818 236 A HN 0.676 nan 8.150 nan 0.000 0.453 237 G N 0.214 108.948 108.800 -0.111 0.000 2.254 237 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.225 237 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.225 237 G C 0.439 175.286 174.900 -0.088 0.000 1.003 237 G CA 0.775 45.829 45.100 -0.077 0.000 0.622 237 G HN 0.819 nan 8.290 nan 0.000 0.507 238 D N 0.392 120.728 120.400 -0.107 0.000 2.358 238 D HA 0.454 5.093 4.640 -0.001 0.000 0.224 238 D C 1.724 177.950 176.300 -0.124 0.000 1.123 238 D CA 0.700 54.645 54.000 -0.093 0.000 0.833 238 D CB -0.244 40.512 40.800 -0.074 0.000 0.946 238 D HN 1.644 nan 8.370 nan 0.000 0.505 239 G N -0.134 108.556 108.800 -0.182 0.000 2.258 239 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.233 239 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.233 239 G C 0.582 175.286 174.900 -0.327 0.000 1.006 239 G CA 0.335 45.315 45.100 -0.201 0.000 0.620 239 G HN 0.813 nan 8.290 nan 0.000 0.511 240 T N -1.118 113.233 114.554 -0.337 0.000 2.897 240 T HA 0.773 5.122 4.350 -0.001 0.000 0.278 240 T C -0.128 174.142 174.700 -0.715 0.000 0.981 240 T CA -0.589 61.292 62.100 -0.366 0.000 0.973 240 T CB 1.890 70.666 68.868 -0.153 0.000 1.092 240 T HN 0.430 nan 8.240 nan 0.000 0.543 241 F N -0.173 119.521 119.950 -0.427 0.000 2.579 241 F HA 0.582 5.108 4.527 -0.001 0.000 0.324 241 F C 0.473 175.727 175.800 -0.909 0.000 1.058 241 F CA -0.963 56.649 58.000 -0.646 0.000 0.944 241 F CB 2.303 40.865 39.000 -0.729 0.000 1.245 241 F HN 0.588 nan 8.300 nan 0.000 0.477 242 Q N 1.062 120.768 119.800 -0.157 0.000 2.433 242 Q HA 0.695 5.035 4.340 -0.001 0.000 0.279 242 Q C -1.358 174.854 176.000 0.354 0.000 1.105 242 Q CA -1.346 54.554 55.803 0.163 0.000 0.815 242 Q CB 3.633 32.544 28.738 0.288 0.000 1.403 242 Q HN 0.551 nan 8.270 nan 0.000 0.435 243 K N 1.227 121.919 120.400 0.486 0.000 2.598 243 K HA 0.402 4.721 4.320 -0.001 0.000 0.271 243 K C -2.070 174.602 176.600 0.120 0.000 0.947 243 K CA -0.591 55.826 56.287 0.217 0.000 0.854 243 K CB 1.776 34.414 32.500 0.230 0.000 1.401 243 K HN 0.781 nan 8.250 nan 0.000 0.415 244 W N 1.451 122.614 121.300 -0.228 0.000 3.031 244 W HA 0.832 5.492 4.660 -0.002 0.000 0.337 244 W C -1.883 174.475 176.519 -0.268 0.000 1.187 244 W CA -1.069 55.987 57.345 -0.481 0.000 1.166 244 W CB 1.436 30.130 29.460 -1.277 0.000 1.437 244 W HN 0.676 nan 8.180 nan 0.000 0.551 245 A N 1.524 124.517 122.820 0.289 0.000 2.393 245 A HA 0.898 5.218 4.320 -0.001 0.000 0.306 245 A C -1.363 176.649 177.584 0.714 0.000 1.050 245 A CA -0.555 51.706 52.037 0.374 0.000 0.724 245 A CB 1.387 20.481 19.000 0.156 0.000 1.248 245 A HN 1.305 nan 8.150 nan 0.000 0.424 246 A N 1.003 124.191 122.820 0.613 0.000 2.454 246 A HA 0.874 5.193 4.320 -0.001 0.000 0.302 246 A C -0.550 176.998 177.584 -0.060 0.000 1.079 246 A CA -0.174 52.029 52.037 0.276 0.000 0.731 246 A CB 1.524 20.611 19.000 0.145 0.000 1.299 246 A HN 2.228 nan 8.150 nan 0.000 0.413 247 V N -0.932 118.686 119.914 -0.494 0.000 2.925 247 V HA 0.786 4.905 4.120 -0.001 0.000 0.311 247 V C -0.623 175.167 176.094 -0.507 0.000 1.104 247 V CA -0.885 61.109 62.300 -0.510 0.000 0.954 247 V CB 1.365 32.754 31.823 -0.724 0.000 1.022 247 V HN 0.742 nan 8.190 nan 0.000 0.427 248 V N 3.390 123.090 119.914 -0.358 0.000 2.385 248 V HA 0.449 4.568 4.120 -0.001 0.000 0.269 248 V C 0.093 175.933 176.094 -0.423 0.000 1.043 248 V CA -0.321 61.763 62.300 -0.358 0.000 0.906 248 V CB 1.081 32.769 31.823 -0.225 0.000 0.995 248 V HN 0.720 nan 8.190 nan 0.000 0.467 249 V N 7.985 127.561 119.914 -0.563 0.000 2.370 249 V HA 0.356 4.475 4.120 -0.001 0.000 0.283 249 V C -2.287 173.608 176.094 -0.332 0.000 1.023 249 V CA -2.201 59.720 62.300 -0.632 0.000 0.857 249 V CB 1.900 33.130 31.823 -0.989 0.000 0.985 249 V HN 0.700 nan 8.190 nan 0.000 0.443 250 P HA 0.071 nan 4.420 nan 0.000 0.264 250 P C 0.052 177.329 177.300 -0.039 0.000 1.193 250 P CA 0.284 63.350 63.100 -0.056 0.000 0.763 250 P CB 0.335 32.054 31.700 0.032 0.000 0.810 251 S N 2.710 118.398 115.700 -0.021 0.000 2.593 251 S HA 0.231 4.700 4.470 -0.001 0.000 0.300 251 S C 1.658 176.289 174.600 0.051 0.000 1.267 251 S CA 1.384 59.596 58.200 0.020 0.000 1.065 251 S CB -0.605 62.615 63.200 0.034 0.000 0.807 251 S HN 0.902 nan 8.310 nan 0.000 0.499 252 G N 2.866 111.709 108.800 0.072 0.000 2.258 252 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.233 252 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.233 252 G C 0.565 175.527 174.900 0.103 0.000 1.006 252 G CA 0.282 45.432 45.100 0.085 0.000 0.620 252 G HN 0.646 nan 8.290 nan 0.000 0.511 253 Q N 0.183 120.042 119.800 0.098 0.000 2.444 253 Q HA 0.216 4.555 4.340 -0.001 0.000 0.206 253 Q C 1.857 177.980 176.000 0.206 0.000 0.948 253 Q CA 0.643 56.539 55.803 0.157 0.000 0.946 253 Q CB 0.055 28.906 28.738 0.188 0.000 1.027 253 Q HN 0.622 nan 8.270 nan 0.000 0.513 254 E N 1.023 121.319 120.200 0.160 0.000 2.219 254 E HA -0.237 4.112 4.350 -0.001 0.000 0.198 254 E C 1.632 178.417 176.600 0.307 0.000 0.998 254 E CA 1.043 57.569 56.400 0.211 0.000 0.818 254 E CB 0.028 29.928 29.700 0.334 0.000 0.741 254 E HN 0.318 nan 8.360 nan 0.000 0.477 255 Q N 0.027 119.983 119.800 0.258 0.000 2.269 255 Q HA -0.019 4.321 4.340 -0.001 0.000 0.201 255 Q C 1.463 177.600 176.000 0.227 0.000 0.946 255 Q CA 0.496 56.434 55.803 0.225 0.000 0.877 255 Q CB 0.201 29.031 28.738 0.154 0.000 0.963 255 Q HN 0.162 nan 8.270 nan 0.000 0.472 256 R N -0.943 119.711 120.500 0.256 0.000 2.307 256 R HA 0.005 4.344 4.340 -0.001 0.000 0.199 256 R C -0.279 176.080 176.300 0.099 0.000 1.000 256 R CA 0.357 56.554 56.100 0.162 0.000 1.023 256 R CB 0.265 30.636 30.300 0.118 0.000 0.908 256 R HN 0.161 nan 8.270 nan 0.000 0.473 257 Y N -0.189 120.204 120.300 0.155 0.000 2.393 257 Y HA 0.259 4.809 4.550 0.001 0.000 0.341 257 Y C 0.428 176.557 175.900 0.381 0.000 0.988 257 Y CA -0.866 57.374 58.100 0.233 0.000 1.078 257 Y CB 2.096 40.616 38.460 0.101 0.000 1.203 257 Y HN -0.122 nan 8.280 nan 0.000 0.453 258 T N -1.055 113.848 114.554 0.581 0.000 2.906 258 T HA 0.524 4.873 4.350 -0.001 0.000 0.295 258 T C -1.263 173.615 174.700 0.298 0.000 1.075 258 T CA -0.881 61.475 62.100 0.426 0.000 1.005 258 T CB 1.539 70.577 68.868 0.283 0.000 1.136 258 T HN 0.738 nan 8.240 nan 0.000 0.498 259 c N 2.458 120.924 118.600 -0.223 0.000 2.369 259 c HA 0.731 5.300 4.570 -0.001 0.000 0.322 259 c C -1.118 172.725 174.090 -0.411 0.000 1.258 259 c CA -0.379 55.545 56.329 -0.675 0.000 1.487 259 c CB -1.000 40.748 42.510 -1.270 0.000 2.165 259 c HN 1.020 nan 8.230 nan 0.000 0.483 260 H N 3.216 122.104 119.070 -0.302 0.000 2.481 260 H HA 0.590 5.146 4.556 -0.000 0.000 0.333 260 H C -0.333 174.885 175.328 -0.184 0.000 1.066 260 H CA -0.325 55.617 56.048 -0.178 0.000 1.209 260 H CB 1.547 31.243 29.762 -0.111 0.000 1.445 260 H HN 0.495 nan 8.280 nan 0.000 0.488 261 V N 4.108 123.977 119.914 -0.074 0.000 2.417 261 V HA 0.290 4.409 4.120 -0.001 0.000 0.291 261 V C -0.284 175.780 176.094 -0.050 0.000 1.024 261 V CA -0.658 61.585 62.300 -0.095 0.000 0.861 261 V CB 1.484 33.239 31.823 -0.113 0.000 0.985 261 V HN 0.759 nan 8.190 nan 0.000 0.436 262 Q N 4.191 123.957 119.800 -0.057 0.000 2.327 262 Q HA 0.507 4.846 4.340 -0.001 0.000 0.270 262 Q C -1.056 174.937 176.000 -0.011 0.000 1.022 262 Q CA -0.379 55.406 55.803 -0.031 0.000 0.773 262 Q CB 1.879 30.593 28.738 -0.040 0.000 1.251 262 Q HN 0.839 nan 8.270 nan 0.000 0.457 263 H N 1.096 120.103 119.070 -0.106 0.000 2.985 263 H HA 0.124 4.679 4.556 -0.001 0.000 0.360 263 H C -0.102 175.197 175.328 -0.048 0.000 1.221 263 H CA -0.287 55.696 56.048 -0.108 0.000 1.121 263 H CB 2.245 31.921 29.762 -0.144 0.000 1.854 263 H HN 0.798 nan 8.280 nan 0.000 0.551 264 E N 1.422 121.186 120.200 -0.727 0.000 2.107 264 E HA -0.035 4.314 4.350 -0.001 0.000 0.191 264 E C 1.418 177.955 176.600 -0.105 0.000 0.982 264 E CA 1.099 57.271 56.400 -0.380 0.000 0.809 264 E CB -0.359 29.073 29.700 -0.447 0.000 0.756 264 E HN 0.752 nan 8.360 nan 0.000 0.459 265 G N 0.876 109.740 108.800 0.108 0.000 2.848 265 G HA2 0.055 4.014 3.960 -0.001 0.000 0.208 265 G HA3 0.055 4.014 3.960 -0.001 0.000 0.208 265 G C 0.487 175.498 174.900 0.186 0.000 1.152 265 G CA -0.215 45.033 45.100 0.246 0.000 0.789 265 G HN 0.084 nan 8.290 nan 0.000 0.531 266 L N 0.727 122.045 121.223 0.159 0.000 2.290 266 L HA 0.251 4.590 4.340 -0.001 0.000 0.284 266 L C -1.102 175.799 176.870 0.051 0.000 1.078 266 L CA -1.767 53.128 54.840 0.092 0.000 0.815 266 L CB 1.789 43.894 42.059 0.076 0.000 1.162 266 L HN -0.056 nan 8.230 nan 0.000 0.435 267 P HA -0.075 nan 4.420 nan 0.000 0.214 267 P C -0.522 176.790 177.300 0.020 0.000 1.163 267 P CA 1.369 64.486 63.100 0.028 0.000 0.883 267 P CB 0.286 32.002 31.700 0.027 0.000 0.788 268 K N -1.601 118.811 120.400 0.020 0.000 2.435 268 K HA 0.474 4.793 4.320 -0.001 0.000 0.251 268 K C -2.787 173.822 176.600 0.015 0.000 0.954 268 K CA -2.460 53.836 56.287 0.015 0.000 0.820 268 K CB 1.137 33.645 32.500 0.013 0.000 1.292 268 K HN -0.245 nan 8.250 nan 0.000 0.436 269 P HA 0.009 nan 4.420 nan 0.000 0.267 269 P C -0.840 176.456 177.300 -0.006 0.000 1.201 269 P CA 0.054 63.161 63.100 0.011 0.000 0.775 269 P CB 0.418 32.137 31.700 0.032 0.000 0.854 270 L N 0.898 122.100 121.223 -0.034 0.000 2.344 270 L HA 0.581 4.920 4.340 -0.001 0.000 0.272 270 L C 0.358 177.119 176.870 -0.182 0.000 1.035 270 L CA -0.373 54.422 54.840 -0.074 0.000 0.807 270 L CB 1.365 43.387 42.059 -0.061 0.000 1.237 270 L HN 0.223 nan 8.230 nan 0.000 0.442 271 T N 2.656 117.074 114.554 -0.225 0.000 2.906 271 T HA 0.541 4.891 4.350 -0.001 0.000 0.302 271 T C -0.584 173.983 174.700 -0.221 0.000 1.002 271 T CA -0.420 61.426 62.100 -0.424 0.000 0.988 271 T CB 1.086 69.694 68.868 -0.433 0.000 0.972 271 T HN 0.144 nan 8.240 nan 0.000 0.447 272 L N 3.607 124.711 121.223 -0.198 0.000 2.307 272 L HA 0.598 4.937 4.340 -0.001 0.000 0.282 272 L C 0.552 177.463 176.870 0.069 0.000 1.051 272 L CA -0.287 54.530 54.840 -0.037 0.000 0.804 272 L CB 0.932 42.989 42.059 -0.004 0.000 1.197 272 L HN 0.358 nan 8.230 nan 0.000 0.431 273 R N 2.452 123.026 120.500 0.123 0.000 2.476 273 R HA 0.168 4.507 4.340 -0.001 0.000 0.305 273 R C -1.058 175.392 176.300 0.249 0.000 0.965 273 R CA -0.597 55.623 56.100 0.199 0.000 0.867 273 R CB 1.623 31.995 30.300 0.121 0.000 1.176 273 R HN 0.679 nan 8.270 nan 0.000 0.447 274 W N 5.520 126.919 121.300 0.164 0.000 2.771 274 W HA 0.017 4.676 4.660 -0.002 0.000 0.407 274 W C -0.707 175.869 176.519 0.095 0.000 1.221 274 W CA 1.090 58.518 57.345 0.138 0.000 1.539 274 W CB 0.249 29.811 29.460 0.171 0.000 1.647 274 W HN 0.639 nan 8.180 nan 0.000 0.469 275 E N 0.000 120.045 120.200 -0.259 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.268 56.400 -0.221 0.000 0.976 275 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440