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 3myj_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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.787 174.900 -0.188 0.000 0.946 1 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 2 S N -0.177 115.368 115.700 -0.258 0.000 2.617 2 S HA 0.711 5.179 4.470 -0.004 0.000 0.269 2 S C -0.476 173.805 174.600 -0.533 0.000 1.292 2 S CA -0.448 57.617 58.200 -0.224 0.000 1.010 2 S CB 0.520 63.651 63.200 -0.115 0.000 0.944 2 S HN 0.513 nan 8.310 nan 0.000 0.536 3 H N -0.105 118.968 119.070 0.005 0.000 2.949 3 H HA 0.649 5.202 4.556 -0.004 0.000 0.356 3 H C -0.743 174.582 175.328 -0.005 0.000 1.212 3 H CA -0.713 55.318 56.048 -0.029 0.000 1.136 3 H CB 1.810 31.495 29.762 -0.129 0.000 1.869 3 H HN 0.687 nan 8.280 nan 0.000 0.556 4 S N 0.576 116.369 115.700 0.156 0.000 2.550 4 S HA 0.542 5.010 4.470 -0.004 0.000 0.270 4 S C -0.870 173.835 174.600 0.175 0.000 1.145 4 S CA -0.971 57.316 58.200 0.145 0.000 0.852 4 S CB 2.596 65.867 63.200 0.119 0.000 1.119 4 S HN 0.609 nan 8.310 nan 0.000 0.465 5 M N 2.530 122.254 119.600 0.206 0.000 2.321 5 M HA 0.640 5.117 4.480 -0.004 0.000 0.315 5 M C -1.394 175.052 176.300 0.244 0.000 1.052 5 M CA -0.323 55.133 55.300 0.259 0.000 0.936 5 M CB 1.417 34.208 32.600 0.318 0.000 1.639 5 M HN 0.846 nan 8.290 nan 0.000 0.433 6 R N 3.503 124.103 120.500 0.167 0.000 2.698 6 R HA 0.455 4.792 4.340 -0.004 0.000 0.275 6 R C -2.106 174.042 176.300 -0.253 0.000 1.001 6 R CA -0.736 55.341 56.100 -0.039 0.000 0.896 6 R CB 2.181 32.345 30.300 -0.226 0.000 1.218 6 R HN 0.691 nan 8.270 nan 0.000 0.462 7 Y N 0.930 120.998 120.300 -0.386 0.000 2.393 7 Y HA 0.506 5.053 4.550 -0.004 0.000 0.341 7 Y C -0.477 174.929 175.900 -0.823 0.000 0.988 7 Y CA -0.515 57.263 58.100 -0.537 0.000 1.078 7 Y CB 1.686 39.753 38.460 -0.654 0.000 1.203 7 Y HN 0.392 nan 8.280 nan 0.000 0.453 8 F N 3.288 122.944 119.950 -0.491 0.000 2.540 8 F HA 0.641 5.166 4.527 -0.003 0.000 0.317 8 F C -1.167 174.269 175.800 -0.608 0.000 1.104 8 F CA -1.031 56.767 58.000 -0.337 0.000 0.913 8 F CB 1.465 40.359 39.000 -0.177 0.000 1.170 8 F HN 0.212 nan 8.300 nan 0.000 0.450 9 F N 0.484 120.454 119.950 0.033 0.000 2.561 9 F HA 0.572 5.096 4.527 -0.004 0.000 0.313 9 F C -0.318 175.413 175.800 -0.116 0.000 1.126 9 F CA -0.829 57.109 58.000 -0.103 0.000 0.918 9 F CB 2.506 41.487 39.000 -0.032 0.000 1.199 9 F HN 0.208 nan 8.300 nan 0.000 0.444 10 T N 1.388 115.927 114.554 -0.025 0.000 2.812 10 T HA 0.451 4.799 4.350 -0.004 0.000 0.282 10 T C -0.871 173.889 174.700 0.100 0.000 0.990 10 T CA -0.750 61.366 62.100 0.027 0.000 0.960 10 T CB 1.630 70.498 68.868 0.000 0.000 0.948 10 T HN 0.498 nan 8.240 nan 0.000 0.438 11 S N 2.581 118.388 115.700 0.179 0.000 2.519 11 S HA 0.694 5.161 4.470 -0.004 0.000 0.309 11 S C -0.885 173.832 174.600 0.195 0.000 1.100 11 S CA -0.535 57.836 58.200 0.286 0.000 1.059 11 S CB 0.543 63.922 63.200 0.299 0.000 1.008 11 S HN 0.490 nan 8.310 nan 0.000 0.478 12 V N 5.075 125.094 119.914 0.175 0.000 2.443 12 V HA 0.442 4.559 4.120 -0.004 0.000 0.293 12 V C 0.196 176.361 176.094 0.118 0.000 1.021 12 V CA -0.914 61.460 62.300 0.124 0.000 0.848 12 V CB 1.536 33.404 31.823 0.075 0.000 0.998 12 V HN 0.989 nan 8.190 nan 0.000 0.424 13 S N 5.106 120.881 115.700 0.124 0.000 2.572 13 S HA 0.479 4.947 4.470 -0.004 0.000 0.279 13 S C 0.085 174.725 174.600 0.066 0.000 1.341 13 S CA -0.521 57.745 58.200 0.110 0.000 1.043 13 S CB 0.671 63.959 63.200 0.148 0.000 0.887 13 S HN 0.715 nan 8.310 nan 0.000 0.516 14 R N 1.620 122.155 120.500 0.059 0.000 2.629 14 R HA 0.292 4.630 4.340 -0.004 0.000 0.277 14 R C -3.030 173.290 176.300 0.033 0.000 1.637 14 R CA -1.593 54.529 56.100 0.037 0.000 1.663 14 R CB 0.948 31.270 30.300 0.037 0.000 1.228 14 R HN 0.481 nan 8.270 nan 0.000 0.632 15 P HA 0.009 nan 4.420 nan 0.000 0.263 15 P C 0.898 178.211 177.300 0.022 0.000 1.195 15 P CA 0.996 64.116 63.100 0.033 0.000 0.762 15 P CB 0.929 32.649 31.700 0.033 0.000 0.799 16 G N 3.599 112.412 108.800 0.022 0.000 2.268 16 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.240 16 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.240 16 G C 0.722 175.632 174.900 0.015 0.000 1.010 16 G CA -0.258 44.852 45.100 0.016 0.000 0.618 16 G HN 0.552 nan 8.290 nan 0.000 0.516 17 R N 0.687 121.198 120.500 0.018 0.000 2.700 17 R HA 0.500 4.838 4.340 -0.004 0.000 0.377 17 R C 1.313 177.626 176.300 0.022 0.000 1.130 17 R CA 0.489 56.599 56.100 0.017 0.000 1.055 17 R CB 0.401 30.709 30.300 0.014 0.000 1.387 17 R HN 1.402 nan 8.270 nan 0.000 0.580 18 G N 1.252 110.067 108.800 0.024 0.000 2.598 18 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.244 18 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.244 18 G C -0.500 174.423 174.900 0.039 0.000 1.302 18 G CA -0.763 44.354 45.100 0.029 0.000 0.903 18 G HN 0.293 nan 8.290 nan 0.000 0.575 19 E N 1.263 121.489 120.200 0.044 0.000 2.508 19 E HA 0.165 4.512 4.350 -0.004 0.000 0.266 19 E C -1.977 174.669 176.600 0.076 0.000 1.010 19 E CA -0.306 56.130 56.400 0.059 0.000 0.955 19 E CB -0.197 29.543 29.700 0.066 0.000 0.946 19 E HN 0.267 nan 8.360 nan 0.000 0.454 20 P HA 0.049 nan 4.420 nan 0.000 0.269 20 P C -0.165 177.228 177.300 0.155 0.000 1.209 20 P CA -0.072 63.100 63.100 0.121 0.000 0.776 20 P CB 0.476 32.260 31.700 0.140 0.000 0.876 21 R N 2.586 123.175 120.500 0.149 0.000 2.491 21 R HA 0.404 4.741 4.340 -0.004 0.000 0.283 21 R C -1.343 175.128 176.300 0.286 0.000 1.072 21 R CA 0.225 56.423 56.100 0.164 0.000 1.048 21 R CB -0.369 29.987 30.300 0.093 0.000 0.983 21 R HN 0.351 nan 8.270 nan 0.000 0.450 22 F N 6.396 126.428 119.950 0.136 0.000 2.536 22 F HA 0.523 5.047 4.527 -0.004 0.000 0.322 22 F C -1.459 174.470 175.800 0.214 0.000 1.144 22 F CA -1.096 57.029 58.000 0.208 0.000 0.924 22 F CB 1.200 40.384 39.000 0.307 0.000 1.181 22 F HN 0.305 nan 8.300 nan 0.000 0.438 23 I N 5.555 125.902 120.570 -0.371 0.000 2.466 23 I HA 0.611 4.778 4.170 -0.004 0.000 0.289 23 I C -0.634 175.174 176.117 -0.516 0.000 1.026 23 I CA -0.735 60.377 61.300 -0.313 0.000 1.078 23 I CB 1.302 39.205 38.000 -0.163 0.000 1.249 23 I HN 0.739 nan 8.210 nan 0.000 0.429 24 A N 6.767 129.375 122.820 -0.353 0.000 2.343 24 A HA 0.852 5.169 4.320 -0.004 0.000 0.316 24 A C -0.614 176.836 177.584 -0.223 0.000 1.104 24 A CA -0.535 51.288 52.037 -0.358 0.000 0.768 24 A CB 1.803 20.738 19.000 -0.109 0.000 1.213 24 A HN 0.603 nan 8.150 nan 0.000 0.456 25 V N -0.250 119.511 119.914 -0.254 0.000 2.876 25 V HA 0.991 5.108 4.120 -0.004 0.000 0.312 25 V C 0.041 176.054 176.094 -0.135 0.000 1.085 25 V CA -0.163 62.040 62.300 -0.162 0.000 0.945 25 V CB 1.576 33.340 31.823 -0.098 0.000 1.017 25 V HN 1.447 nan 8.190 nan 0.000 0.428 26 G N 1.906 110.479 108.800 -0.378 0.000 2.470 26 G HA2 0.687 4.645 3.960 -0.004 0.000 0.320 26 G HA3 0.687 4.645 3.960 -0.004 0.000 0.320 26 G C -1.941 172.710 174.900 -0.414 0.000 1.245 26 G CA -0.603 44.066 45.100 -0.717 0.000 0.935 26 G HN 0.683 nan 8.290 nan 0.000 0.476 27 Y N 0.844 121.201 120.300 0.096 0.000 2.409 27 Y HA 0.464 5.012 4.550 -0.004 0.000 0.343 27 Y C 0.038 176.214 175.900 0.459 0.000 0.973 27 Y CA -0.724 57.605 58.100 0.381 0.000 1.064 27 Y CB 2.794 41.431 38.460 0.296 0.000 1.207 27 Y HN 0.358 nan 8.280 nan 0.000 0.452 28 V N 4.876 125.114 119.914 0.541 0.000 2.370 28 V HA 0.216 4.333 4.120 -0.004 0.000 0.279 28 V C -0.059 176.247 176.094 0.354 0.000 1.029 28 V CA -0.616 61.862 62.300 0.297 0.000 0.870 28 V CB 0.659 32.509 31.823 0.044 0.000 0.984 28 V HN 0.972 nan 8.190 nan 0.000 0.451 29 D N 3.468 124.039 120.400 0.285 0.000 3.740 29 D HA -0.252 4.385 4.640 -0.004 0.000 0.147 29 D C 0.569 177.048 176.300 0.299 0.000 0.885 29 D CA 1.918 56.060 54.000 0.237 0.000 1.051 29 D CB -0.331 40.609 40.800 0.233 0.000 0.480 29 D HN 0.735 nan 8.370 nan 0.000 0.469 30 D N 0.702 121.300 120.400 0.331 0.000 2.427 30 D HA 0.129 4.767 4.640 -0.004 0.000 0.224 30 D C -0.239 176.464 176.300 0.671 0.000 1.157 30 D CA 0.343 54.580 54.000 0.395 0.000 0.828 30 D CB 0.349 41.248 40.800 0.165 0.000 0.974 30 D HN 0.048 nan 8.370 nan 0.000 0.498 31 T N 1.118 116.054 114.554 0.637 0.000 2.791 31 T HA 0.143 4.491 4.350 -0.004 0.000 0.288 31 T C 0.025 174.873 174.700 0.247 0.000 0.999 31 T CA -0.504 61.883 62.100 0.478 0.000 0.952 31 T CB 2.435 71.594 68.868 0.484 0.000 0.938 31 T HN -0.030 nan 8.240 nan 0.000 0.444 32 Q N 2.547 122.231 119.800 -0.192 0.000 2.337 32 Q HA 0.237 4.575 4.340 -0.004 0.000 0.270 32 Q C -0.116 175.765 176.000 -0.199 0.000 1.002 32 Q CA 0.034 55.443 55.803 -0.656 0.000 0.888 32 Q CB 0.313 28.570 28.738 -0.801 0.000 1.222 32 Q HN 0.822 nan 8.270 nan 0.000 0.400 33 F N 2.336 122.059 119.950 -0.379 0.000 2.834 33 F HA 0.303 4.828 4.527 -0.003 0.000 0.332 33 F C -0.486 175.163 175.800 -0.251 0.000 1.056 33 F CA -0.361 57.389 58.000 -0.416 0.000 1.178 33 F CB 0.200 38.809 39.000 -0.652 0.000 1.037 33 F HN 0.195 nan 8.300 nan 0.000 0.580 34 V N 0.440 119.901 119.914 -0.755 0.000 3.181 34 V HA 0.915 5.033 4.120 -0.004 0.000 0.308 34 V C -0.959 174.979 176.094 -0.260 0.000 1.214 34 V CA -1.176 60.900 62.300 -0.372 0.000 1.053 34 V CB 1.975 33.637 31.823 -0.267 0.000 1.069 34 V HN 0.602 nan 8.190 nan 0.000 0.441 35 R N 1.058 121.506 120.500 -0.087 0.000 2.692 35 R HA 0.820 5.157 4.340 -0.004 0.000 0.269 35 R C -2.164 174.186 176.300 0.083 0.000 1.030 35 R CA -0.611 55.455 56.100 -0.056 0.000 0.882 35 R CB 1.708 31.941 30.300 -0.112 0.000 1.250 35 R HN 1.036 nan 8.270 nan 0.000 0.465 36 F N 1.313 121.226 119.950 -0.061 0.000 2.578 36 F HA 0.552 5.077 4.527 -0.003 0.000 0.311 36 F C -1.734 174.050 175.800 -0.025 0.000 1.094 36 F CA -0.678 57.321 58.000 -0.001 0.000 0.923 36 F CB 2.494 41.547 39.000 0.088 0.000 1.230 36 F HN 0.742 nan 8.300 nan 0.000 0.450 37 D N 2.380 122.349 120.400 -0.718 0.000 2.696 37 D HA 0.203 4.841 4.640 -0.004 0.000 0.251 37 D C 0.503 176.309 176.300 -0.823 0.000 1.188 37 D CA 0.007 53.700 54.000 -0.512 0.000 0.876 37 D CB 2.156 42.780 40.800 -0.293 0.000 1.334 37 D HN 0.532 nan 8.370 nan 0.000 0.540 38 S N 2.593 118.061 115.700 -0.387 0.000 2.419 38 S HA -0.184 4.284 4.470 -0.004 0.000 0.235 38 S C 0.947 175.493 174.600 -0.091 0.000 1.019 38 S CA 0.982 59.127 58.200 -0.092 0.000 0.982 38 S CB -0.002 63.378 63.200 0.301 0.000 0.789 38 S HN 0.424 nan 8.310 nan 0.000 0.490 39 D N 2.053 122.392 120.400 -0.103 0.000 2.347 39 D HA 0.407 5.045 4.640 -0.004 0.000 0.213 39 D C 0.940 177.177 176.300 -0.105 0.000 0.985 39 D CA 0.717 54.674 54.000 -0.072 0.000 0.879 39 D CB -0.145 40.628 40.800 -0.046 0.000 0.919 39 D HN 0.624 nan 8.370 nan 0.000 0.526 40 A N 0.281 122.994 122.820 -0.179 0.000 2.296 40 A HA 0.567 4.885 4.320 -0.004 0.000 0.264 40 A C 1.503 179.014 177.584 -0.122 0.000 1.097 40 A CA 0.273 52.216 52.037 -0.156 0.000 0.811 40 A CB 0.580 19.463 19.000 -0.194 0.000 1.072 40 A HN 0.114 nan 8.150 nan 0.000 0.495 41 A N 0.147 122.914 122.820 -0.088 0.000 1.968 41 A HA 0.018 4.335 4.320 -0.004 0.000 0.217 41 A C 2.358 179.916 177.584 -0.043 0.000 1.169 41 A CA 2.036 54.040 52.037 -0.055 0.000 0.638 41 A CB -1.000 17.973 19.000 -0.045 0.000 0.812 41 A HN 1.578 nan 8.150 nan 0.000 0.446 42 S N -1.370 114.295 115.700 -0.059 0.000 2.387 42 S HA -0.140 4.327 4.470 -0.004 0.000 0.226 42 S C 0.777 175.393 174.600 0.027 0.000 1.026 42 S CA 1.031 59.214 58.200 -0.028 0.000 0.972 42 S CB -0.326 62.846 63.200 -0.047 0.000 0.814 42 S HN 0.542 nan 8.310 nan 0.000 0.477 43 Q N 0.833 120.653 119.800 0.035 0.000 2.451 43 Q HA -0.132 4.206 4.340 -0.004 0.000 0.305 43 Q C -0.786 175.435 176.000 0.368 0.000 1.345 43 Q CA 0.921 56.867 55.803 0.237 0.000 0.854 43 Q CB -1.459 27.401 28.738 0.204 0.000 1.162 43 Q HN 0.689 nan 8.270 nan 0.000 0.440 44 R N -0.328 120.371 120.500 0.331 0.000 2.698 44 R HA 0.501 4.839 4.340 -0.004 0.000 0.275 44 R C 0.023 176.545 176.300 0.370 0.000 1.001 44 R CA -1.311 54.950 56.100 0.269 0.000 0.896 44 R CB 0.992 31.351 30.300 0.098 0.000 1.218 44 R HN 0.176 nan 8.270 nan 0.000 0.462 45 M N 1.934 121.730 119.600 0.327 0.000 2.252 45 M HA 0.052 4.530 4.480 -0.004 0.000 0.348 45 M C -0.480 175.939 176.300 0.198 0.000 1.334 45 M CA 1.290 56.787 55.300 0.329 0.000 1.071 45 M CB 0.299 33.098 32.600 0.331 0.000 1.763 45 M HN 0.367 nan 8.290 nan 0.000 0.452 46 E N 6.372 126.617 120.200 0.074 0.000 2.288 46 E HA 0.530 4.877 4.350 -0.004 0.000 0.268 46 E C -2.567 173.930 176.600 -0.172 0.000 0.885 46 E CA -2.120 54.159 56.400 -0.202 0.000 0.767 46 E CB 1.455 31.061 29.700 -0.157 0.000 1.220 46 E HN 0.454 nan 8.360 nan 0.000 0.427 47 P HA 0.207 nan 4.420 nan 0.000 0.277 47 P C -0.213 177.000 177.300 -0.145 0.000 1.240 47 P CA -0.415 62.621 63.100 -0.106 0.000 0.798 47 P CB 1.047 32.648 31.700 -0.166 0.000 0.979 48 R N -0.025 120.380 120.500 -0.159 0.000 2.519 48 R HA 0.486 4.824 4.340 -0.004 0.000 0.375 48 R C -0.230 175.938 176.300 -0.221 0.000 0.926 48 R CA -0.227 55.762 56.100 -0.186 0.000 1.166 48 R CB 0.674 30.852 30.300 -0.204 0.000 1.626 48 R HN 0.569 nan 8.270 nan 0.000 0.529 49 A N 0.938 123.564 122.820 -0.324 0.000 2.422 49 A HA 0.632 4.949 4.320 -0.004 0.000 0.302 49 A C -2.260 175.039 177.584 -0.475 0.000 1.041 49 A CA -1.270 50.482 52.037 -0.475 0.000 0.708 49 A CB 1.943 20.379 19.000 -0.940 0.000 1.257 49 A HN -0.195 nan 8.150 nan 0.000 0.414 50 P HA -0.141 nan 4.420 nan 0.000 0.218 50 P C 1.295 178.575 177.300 -0.034 0.000 1.148 50 P CA 1.466 64.504 63.100 -0.104 0.000 0.822 50 P CB -0.024 31.676 31.700 0.001 0.000 0.784 51 W N -1.472 119.846 121.300 0.031 0.000 2.699 51 W HA 0.123 4.781 4.660 -0.003 0.000 0.249 51 W C 1.146 177.690 176.519 0.040 0.000 1.280 51 W CA 0.007 57.367 57.345 0.024 0.000 1.345 51 W CB -1.195 28.259 29.460 -0.009 0.000 1.128 51 W HN -0.065 nan 8.180 nan 0.000 0.642 52 I N 1.291 121.768 120.570 -0.156 0.000 3.783 52 I HA -0.011 4.156 4.170 -0.004 0.000 0.310 52 I C 2.197 178.465 176.117 0.252 0.000 1.274 52 I CA 0.701 61.999 61.300 -0.003 0.000 1.294 52 I CB -0.144 37.740 38.000 -0.194 0.000 1.051 52 I HN -0.165 nan 8.210 nan 0.000 0.435 53 E N 0.287 120.584 120.200 0.162 0.000 2.160 53 E HA -0.203 4.145 4.350 -0.004 0.000 0.195 53 E C 0.832 177.593 176.600 0.269 0.000 0.991 53 E CA 0.876 57.389 56.400 0.190 0.000 0.810 53 E CB 0.030 29.755 29.700 0.042 0.000 0.742 53 E HN 0.491 nan 8.360 nan 0.000 0.466 54 Q N 0.207 120.140 119.800 0.221 0.000 2.201 54 Q HA 0.074 4.411 4.340 -0.004 0.000 0.217 54 Q C 0.898 177.022 176.000 0.207 0.000 0.860 54 Q CA 0.066 55.992 55.803 0.206 0.000 0.984 54 Q CB 0.733 29.552 28.738 0.136 0.000 1.095 54 Q HN 0.229 nan 8.270 nan 0.000 0.477 55 E N 1.131 121.458 120.200 0.211 0.000 2.160 55 E HA -0.083 4.265 4.350 -0.004 0.000 0.195 55 E C 0.706 177.402 176.600 0.160 0.000 0.991 55 E CA 1.278 57.707 56.400 0.048 0.000 0.810 55 E CB 0.105 29.529 29.700 -0.460 0.000 0.742 55 E HN 0.505 nan 8.360 nan 0.000 0.466 56 G N 0.100 109.106 108.800 0.344 0.000 2.629 56 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.686 56 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.686 56 G C -2.146 173.002 174.900 0.413 0.000 1.232 56 G CA -0.239 45.055 45.100 0.323 0.000 0.803 56 G HN -0.105 nan 8.290 nan 0.000 0.638 57 P HA -0.038 nan 4.420 nan 0.000 0.219 57 P C 1.339 178.795 177.300 0.260 0.000 1.150 57 P CA 1.568 64.864 63.100 0.326 0.000 0.814 57 P CB 0.256 32.080 31.700 0.207 0.000 0.787 58 E N -0.057 120.263 120.200 0.199 0.000 2.058 58 E HA -0.235 4.113 4.350 -0.004 0.000 0.194 58 E C 2.131 178.804 176.600 0.122 0.000 0.997 58 E CA 1.281 57.770 56.400 0.149 0.000 0.801 58 E CB -1.379 28.404 29.700 0.140 0.000 0.746 58 E HN 0.198 nan 8.360 nan 0.000 0.450 59 Y N -0.593 119.712 120.300 0.008 0.000 2.053 59 Y HA -0.263 4.284 4.550 -0.004 0.000 0.277 59 Y C 1.981 177.753 175.900 -0.213 0.000 1.159 59 Y CA 2.528 60.535 58.100 -0.154 0.000 1.125 59 Y CB -0.828 37.451 38.460 -0.302 0.000 0.969 59 Y HN 0.144 nan 8.280 nan 0.000 0.492 60 W N 0.736 122.116 121.300 0.133 0.000 2.363 60 W HA -0.187 4.472 4.660 -0.002 0.000 0.296 60 W C 2.113 178.600 176.519 -0.054 0.000 1.212 60 W CA 1.089 58.448 57.345 0.023 0.000 1.260 60 W CB -0.326 29.216 29.460 0.137 0.000 1.131 60 W HN 0.115 nan 8.180 nan 0.000 0.530 61 D N -0.829 119.678 120.400 0.178 0.000 2.149 61 D HA -0.069 4.569 4.640 -0.004 0.000 0.201 61 D C 2.400 178.696 176.300 -0.006 0.000 0.972 61 D CA 1.622 55.678 54.000 0.093 0.000 0.835 61 D CB -1.075 39.775 40.800 0.085 0.000 0.966 61 D HN 0.194 nan 8.370 nan 0.000 0.476 62 G N 1.025 109.782 108.800 -0.071 0.000 2.418 62 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.217 62 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.217 62 G C 1.499 176.265 174.900 -0.224 0.000 1.158 62 G CA 0.453 45.468 45.100 -0.141 0.000 0.771 62 G HN 0.136 nan 8.290 nan 0.000 0.545 63 E N 0.522 120.525 120.200 -0.328 0.000 2.152 63 E HA -0.059 4.289 4.350 -0.004 0.000 0.192 63 E C 2.723 179.221 176.600 -0.171 0.000 0.983 63 E CA 1.080 57.289 56.400 -0.319 0.000 0.818 63 E CB -0.681 28.747 29.700 -0.454 0.000 0.758 63 E HN 0.323 nan 8.360 nan 0.000 0.467 64 T N 1.267 115.780 114.554 -0.069 0.000 2.674 64 T HA -0.120 4.227 4.350 -0.004 0.000 0.265 64 T C 1.977 176.592 174.700 -0.142 0.000 1.039 64 T CA 1.100 63.171 62.100 -0.048 0.000 1.150 64 T CB -0.107 68.792 68.868 0.051 0.000 0.864 64 T HN 0.122 nan 8.240 nan 0.000 0.427 65 R N 0.956 121.384 120.500 -0.120 0.000 2.112 65 R HA -0.132 4.206 4.340 -0.004 0.000 0.242 65 R C 2.595 178.764 176.300 -0.218 0.000 1.137 65 R CA 1.711 57.729 56.100 -0.137 0.000 0.944 65 R CB -0.190 30.048 30.300 -0.104 0.000 0.857 65 R HN 0.383 nan 8.270 nan 0.000 0.435 66 K N -0.237 120.001 120.400 -0.270 0.000 2.032 66 K HA -0.147 4.171 4.320 -0.004 0.000 0.209 66 K C 2.051 178.215 176.600 -0.726 0.000 1.048 66 K CA 1.487 57.512 56.287 -0.437 0.000 0.927 66 K CB -0.331 31.929 32.500 -0.400 0.000 0.712 66 K HN 0.071 nan 8.250 nan 0.000 0.441 67 V N 1.529 121.126 119.914 -0.528 0.000 2.591 67 V HA -0.183 3.935 4.120 -0.004 0.000 0.249 67 V C 1.818 177.602 176.094 -0.516 0.000 1.053 67 V CA 1.567 63.583 62.300 -0.473 0.000 1.068 67 V CB -0.162 31.484 31.823 -0.296 0.000 0.689 67 V HN 0.248 nan 8.190 nan 0.000 0.462 68 K N -0.007 120.089 120.400 -0.507 0.000 2.057 68 K HA -0.085 4.232 4.320 -0.004 0.000 0.206 68 K C 2.250 178.698 176.600 -0.253 0.000 1.050 68 K CA 1.405 57.461 56.287 -0.384 0.000 0.935 68 K CB -0.380 31.986 32.500 -0.222 0.000 0.715 68 K HN 0.537 nan 8.250 nan 0.000 0.439 69 A N 1.279 123.967 122.820 -0.220 0.000 1.877 69 A HA -0.203 4.114 4.320 -0.004 0.000 0.216 69 A C 1.768 179.304 177.584 -0.081 0.000 1.186 69 A CA 1.623 53.586 52.037 -0.123 0.000 0.620 69 A CB -0.778 18.177 19.000 -0.074 0.000 0.822 69 A HN 0.256 nan 8.150 nan 0.000 0.443 70 H N -0.303 118.600 119.070 -0.277 0.000 2.352 70 H HA -0.093 4.460 4.556 -0.004 0.000 0.299 70 H C 2.584 177.556 175.328 -0.593 0.000 1.097 70 H CA 1.289 57.122 56.048 -0.358 0.000 1.311 70 H CB -0.813 28.861 29.762 -0.147 0.000 1.377 70 H HN 0.494 nan 8.280 nan 0.000 0.504 71 S N -0.074 115.242 115.700 -0.640 0.000 2.359 71 S HA -0.199 4.269 4.470 -0.004 0.000 0.223 71 S C 2.076 176.436 174.600 -0.401 0.000 1.039 71 S CA 1.319 58.964 58.200 -0.925 0.000 1.042 71 S CB 0.009 62.947 63.200 -0.438 0.000 0.915 71 S HN 0.392 nan 8.310 nan 0.000 0.439 72 Q N 0.326 119.978 119.800 -0.246 0.000 2.135 72 Q HA -0.103 4.234 4.340 -0.004 0.000 0.204 72 Q C 2.602 178.501 176.000 -0.168 0.000 0.981 72 Q CA 1.992 57.704 55.803 -0.152 0.000 0.856 72 Q CB -1.434 27.238 28.738 -0.110 0.000 0.902 72 Q HN 0.855 nan 8.270 nan 0.000 0.425 73 T N -1.170 113.237 114.554 -0.245 0.000 2.904 73 T HA -0.130 4.218 4.350 -0.004 0.000 0.267 73 T C 1.546 176.083 174.700 -0.271 0.000 1.059 73 T CA 0.939 62.879 62.100 -0.268 0.000 1.137 73 T CB -0.173 68.505 68.868 -0.317 0.000 0.879 73 T HN 0.276 nan 8.240 nan 0.000 0.467 74 H N 0.586 119.574 119.070 -0.137 0.000 2.495 74 H HA 0.181 4.734 4.556 -0.004 0.000 0.287 74 H C 2.474 177.783 175.328 -0.032 0.000 1.033 74 H CA 1.197 57.213 56.048 -0.054 0.000 1.307 74 H CB -0.167 29.582 29.762 -0.021 0.000 1.401 74 H HN 0.447 nan 8.280 nan 0.000 0.555 75 R N 0.760 121.271 120.500 0.019 0.000 2.073 75 R HA -0.087 4.251 4.340 -0.004 0.000 0.234 75 R C 2.130 178.427 176.300 -0.004 0.000 1.134 75 R CA 1.163 57.274 56.100 0.019 0.000 0.952 75 R CB -0.240 30.055 30.300 -0.008 0.000 0.850 75 R HN -0.000 nan 8.270 nan 0.000 0.433 76 V N 1.563 121.452 119.914 -0.040 0.000 2.295 76 V HA -0.246 3.872 4.120 -0.004 0.000 0.246 76 V C 1.711 177.759 176.094 -0.076 0.000 1.049 76 V CA 2.139 64.402 62.300 -0.061 0.000 1.024 76 V CB -0.554 31.223 31.823 -0.077 0.000 0.648 76 V HN 0.397 nan 8.190 nan 0.000 0.447 77 D N 0.210 120.576 120.400 -0.057 0.000 2.149 77 D HA -0.195 4.443 4.640 -0.004 0.000 0.194 77 D C 2.112 178.347 176.300 -0.108 0.000 1.001 77 D CA 1.392 55.349 54.000 -0.070 0.000 0.849 77 D CB -0.373 40.467 40.800 0.067 0.000 0.939 77 D HN 0.345 nan 8.370 nan 0.000 0.449 78 L N 0.420 121.634 121.223 -0.015 0.000 2.043 78 L HA -0.145 4.193 4.340 -0.004 0.000 0.212 78 L C 2.581 179.406 176.870 -0.075 0.000 1.075 78 L CA 1.644 56.483 54.840 -0.003 0.000 0.752 78 L CB -0.600 41.516 42.059 0.096 0.000 0.891 78 L HN 0.103 nan 8.230 nan 0.000 0.432 79 G N -1.447 107.302 108.800 -0.084 0.000 2.403 79 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.216 79 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.216 79 G C 1.562 176.338 174.900 -0.207 0.000 1.154 79 G CA 1.045 46.081 45.100 -0.106 0.000 0.784 79 G HN 0.303 nan 8.290 nan 0.000 0.538 80 T N 1.579 115.960 114.554 -0.287 0.000 2.708 80 T HA -0.080 4.268 4.350 -0.004 0.000 0.266 80 T C 2.401 176.650 174.700 -0.751 0.000 1.037 80 T CA 1.054 62.852 62.100 -0.502 0.000 1.146 80 T CB -0.211 68.347 68.868 -0.516 0.000 0.865 80 T HN 0.137 nan 8.240 nan 0.000 0.435 81 L N 0.165 121.020 121.223 -0.614 0.000 2.156 81 L HA 0.036 4.374 4.340 -0.004 0.000 0.208 81 L C 2.833 179.557 176.870 -0.243 0.000 1.095 81 L CA 1.081 55.576 54.840 -0.575 0.000 0.770 81 L CB -0.440 41.059 42.059 -0.934 0.000 0.914 81 L HN 0.097 nan 8.230 nan 0.000 0.439 82 R N -0.086 120.297 120.500 -0.195 0.000 2.113 82 R HA -0.189 4.148 4.340 -0.004 0.000 0.244 82 R C 2.311 178.579 176.300 -0.053 0.000 1.142 82 R CA 1.635 57.684 56.100 -0.085 0.000 0.953 82 R CB -0.892 29.367 30.300 -0.068 0.000 0.860 82 R HN 0.491 nan 8.270 nan 0.000 0.438 83 G N -0.411 108.308 108.800 -0.135 0.000 2.408 83 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.217 83 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.217 83 G C 0.927 175.810 174.900 -0.029 0.000 1.150 83 G CA 0.493 45.535 45.100 -0.096 0.000 0.776 83 G HN 0.249 nan 8.290 nan 0.000 0.542 84 Y N -0.336 119.873 120.300 -0.153 0.000 2.242 84 Y HA 0.042 4.589 4.550 -0.004 0.000 0.291 84 Y C 1.897 177.596 175.900 -0.335 0.000 1.137 84 Y CA -0.036 57.888 58.100 -0.293 0.000 1.181 84 Y CB -0.562 37.602 38.460 -0.493 0.000 0.989 84 Y HN 0.316 nan 8.280 nan 0.000 0.527 85 Y N -0.536 119.839 120.300 0.125 0.000 2.485 85 Y HA 0.163 4.710 4.550 -0.004 0.000 0.260 85 Y C 0.765 176.702 175.900 0.060 0.000 1.173 85 Y CA -0.402 57.758 58.100 0.102 0.000 1.252 85 Y CB -0.346 38.200 38.460 0.142 0.000 1.123 85 Y HN 0.042 nan 8.280 nan 0.000 0.524 86 N N 1.660 120.445 118.700 0.141 0.000 2.727 86 N HA -0.234 4.504 4.740 -0.004 0.000 0.251 86 N C -0.927 174.639 175.510 0.092 0.000 1.040 86 N CA 0.496 53.599 53.050 0.089 0.000 0.712 86 N CB -0.866 37.665 38.487 0.074 0.000 0.912 86 N HN 0.500 nan 8.380 nan 0.000 0.545 87 Q N -0.115 119.734 119.800 0.082 0.000 2.235 87 Q HA 0.453 4.791 4.340 -0.004 0.000 0.256 87 Q C 0.003 176.046 176.000 0.071 0.000 0.951 87 Q CA -0.704 55.144 55.803 0.074 0.000 0.890 87 Q CB 1.564 30.305 28.738 0.006 0.000 1.279 87 Q HN 0.384 nan 8.270 nan 0.000 0.444 88 S N 0.587 116.345 115.700 0.097 0.000 2.573 88 S HA -0.057 4.411 4.470 -0.004 0.000 0.277 88 S C 0.839 175.505 174.600 0.111 0.000 1.346 88 S CA 0.007 58.260 58.200 0.089 0.000 1.034 88 S CB 0.777 64.026 63.200 0.083 0.000 0.879 88 S HN 0.757 nan 8.310 nan 0.000 0.528 89 E N 2.203 122.450 120.200 0.079 0.000 2.358 89 E HA 0.001 4.349 4.350 -0.004 0.000 0.195 89 E C 1.921 178.572 176.600 0.084 0.000 1.010 89 E CA 0.695 57.142 56.400 0.079 0.000 0.856 89 E CB -0.225 29.505 29.700 0.049 0.000 0.795 89 E HN 0.783 nan 8.360 nan 0.000 0.504 90 A N 0.816 123.680 122.820 0.073 0.000 1.969 90 A HA 0.028 4.346 4.320 -0.004 0.000 0.218 90 A C 1.428 179.035 177.584 0.038 0.000 1.169 90 A CA 1.107 53.174 52.037 0.050 0.000 0.635 90 A CB -0.452 18.570 19.000 0.037 0.000 0.810 90 A HN 0.261 nan 8.150 nan 0.000 0.445 91 G N -0.604 108.235 108.800 0.065 0.000 2.420 91 G HA2 0.422 4.380 3.960 -0.004 0.000 0.284 91 G HA3 0.422 4.380 3.960 -0.004 0.000 0.284 91 G C -0.062 174.727 174.900 -0.185 0.000 1.177 91 G CA 0.433 45.497 45.100 -0.060 0.000 0.841 91 G HN 0.319 nan 8.290 nan 0.000 0.527 92 S N 0.558 116.079 115.700 -0.299 0.000 2.537 92 S HA 0.493 4.960 4.470 -0.004 0.000 0.275 92 S C -0.352 173.907 174.600 -0.568 0.000 1.272 92 S CA -0.714 57.336 58.200 -0.251 0.000 1.050 92 S CB 0.269 63.391 63.200 -0.130 0.000 0.961 92 S HN 0.595 nan 8.310 nan 0.000 0.496 93 H N 1.745 120.821 119.070 0.009 0.000 2.865 93 H HA 0.458 5.012 4.556 -0.004 0.000 0.372 93 H C -0.783 174.560 175.328 0.024 0.000 1.173 93 H CA -0.656 55.373 56.048 -0.031 0.000 1.147 93 H CB 1.903 31.687 29.762 0.036 0.000 1.805 93 H HN 0.542 nan 8.280 nan 0.000 0.553 94 T N 1.892 116.499 114.554 0.088 0.000 2.812 94 T HA 0.337 4.685 4.350 -0.004 0.000 0.282 94 T C -0.190 174.635 174.700 0.208 0.000 0.990 94 T CA -0.611 61.554 62.100 0.109 0.000 0.960 94 T CB 1.575 70.462 68.868 0.032 0.000 0.948 94 T HN 0.169 nan 8.240 nan 0.000 0.438 95 V N 3.982 124.039 119.914 0.239 0.000 2.417 95 V HA 0.469 4.587 4.120 -0.004 0.000 0.291 95 V C -0.244 175.942 176.094 0.154 0.000 1.024 95 V CA -0.685 61.769 62.300 0.257 0.000 0.861 95 V CB 1.691 33.663 31.823 0.248 0.000 0.985 95 V HN 0.820 nan 8.190 nan 0.000 0.436 96 Q N 3.478 123.376 119.800 0.163 0.000 2.387 96 Q HA 0.721 5.059 4.340 -0.004 0.000 0.273 96 Q C -0.711 175.287 176.000 -0.003 0.000 1.089 96 Q CA -0.799 55.059 55.803 0.091 0.000 0.824 96 Q CB 3.121 31.928 28.738 0.115 0.000 1.367 96 Q HN 0.659 nan 8.270 nan 0.000 0.443 97 R N 2.186 122.641 120.500 -0.075 0.000 2.604 97 R HA 0.567 4.905 4.340 -0.004 0.000 0.281 97 R C -1.833 174.465 176.300 -0.003 0.000 1.020 97 R CA -0.523 55.378 56.100 -0.333 0.000 0.899 97 R CB 1.669 31.536 30.300 -0.721 0.000 1.205 97 R HN 0.614 nan 8.270 nan 0.000 0.450 98 M N 5.003 124.566 119.600 -0.061 0.000 2.386 98 M HA 0.379 4.857 4.480 -0.004 0.000 0.293 98 M C -2.070 174.268 176.300 0.065 0.000 1.120 98 M CA -0.649 54.588 55.300 -0.105 0.000 0.909 98 M CB 2.018 34.504 32.600 -0.190 0.000 1.661 98 M HN 0.730 nan 8.290 nan 0.000 0.452 99 Y N 1.243 121.601 120.300 0.096 0.000 2.588 99 Y HA 0.947 5.495 4.550 -0.003 0.000 0.343 99 Y C -0.434 175.649 175.900 0.305 0.000 1.065 99 Y CA -0.461 57.803 58.100 0.272 0.000 1.038 99 Y CB 1.253 39.959 38.460 0.411 0.000 1.297 99 Y HN 0.956 nan 8.280 nan 0.000 0.467 100 G N -0.635 108.582 108.800 0.694 0.000 2.327 100 G HA2 0.448 4.406 3.960 -0.004 0.000 0.291 100 G HA3 0.448 4.406 3.960 -0.004 0.000 0.291 100 G C -1.700 173.534 174.900 0.556 0.000 1.290 100 G CA -0.473 44.988 45.100 0.601 0.000 0.857 100 G HN 1.643 nan 8.290 nan 0.000 0.520 101 c N -0.786 118.072 118.600 0.430 0.000 2.797 101 c HA 0.882 5.450 4.570 -0.004 0.000 0.306 101 c C -1.255 172.977 174.090 0.237 0.000 1.207 101 c CA -1.225 55.317 56.329 0.355 0.000 1.507 101 c CB 1.656 44.392 42.510 0.376 0.000 2.028 101 c HN 0.700 nan 8.230 nan 0.000 0.475 102 D N 1.499 121.958 120.400 0.098 0.000 2.256 102 D HA 0.651 5.289 4.640 -0.004 0.000 0.246 102 D C 0.035 176.311 176.300 -0.040 0.000 1.042 102 D CA -0.022 54.007 54.000 0.047 0.000 0.841 102 D CB 2.141 42.960 40.800 0.032 0.000 1.223 102 D HN 0.889 nan 8.370 nan 0.000 0.470 103 V N -0.990 118.946 119.914 0.036 0.000 3.046 103 V HA 0.985 5.103 4.120 -0.004 0.000 0.316 103 V C 0.547 176.689 176.094 0.080 0.000 1.104 103 V CA -0.757 61.582 62.300 0.064 0.000 1.006 103 V CB 1.573 33.476 31.823 0.132 0.000 1.058 103 V HN 0.475 nan 8.190 nan 0.000 0.440 104 G N 0.632 109.496 108.800 0.107 0.000 2.531 104 G HA2 0.428 4.386 3.960 -0.004 0.000 0.281 104 G HA3 0.428 4.386 3.960 -0.004 0.000 0.281 104 G C 0.969 175.992 174.900 0.206 0.000 1.382 104 G CA 0.086 45.244 45.100 0.097 0.000 1.045 104 G HN 1.565 nan 8.290 nan 0.000 0.533 105 S N -0.796 114.993 115.700 0.148 0.000 2.481 105 S HA -0.115 4.352 4.470 -0.004 0.000 0.231 105 S C 1.403 176.104 174.600 0.170 0.000 0.996 105 S CA 1.568 59.887 58.200 0.199 0.000 0.942 105 S CB -0.168 63.084 63.200 0.088 0.000 0.768 105 S HN 0.609 nan 8.310 nan 0.000 0.520 106 D N -0.775 119.697 120.400 0.121 0.000 2.349 106 D HA -0.079 4.559 4.640 -0.004 0.000 0.224 106 D C -0.054 176.343 176.300 0.162 0.000 1.029 106 D CA -0.170 53.854 54.000 0.040 0.000 0.879 106 D CB -0.889 39.928 40.800 0.029 0.000 0.906 106 D HN 0.450 nan 8.370 nan 0.000 0.528 107 W N 0.249 121.586 121.300 0.061 0.000 3.834 107 W HA -0.236 4.422 4.660 -0.004 0.000 0.320 107 W C -0.259 176.297 176.519 0.062 0.000 1.201 107 W CA -0.540 56.843 57.345 0.063 0.000 0.701 107 W CB -2.710 26.765 29.460 0.025 0.000 2.264 107 W HN 0.083 nan 8.180 nan 0.000 1.413 108 R N 0.079 120.729 120.500 0.250 0.000 2.457 108 R HA 0.478 4.816 4.340 -0.004 0.000 0.284 108 R C 0.349 176.770 176.300 0.201 0.000 1.024 108 R CA -1.064 55.155 56.100 0.199 0.000 1.025 108 R CB 0.411 30.798 30.300 0.144 0.000 1.063 108 R HN -0.115 nan 8.270 nan 0.000 0.493 109 F N 3.005 122.992 119.950 0.062 0.000 2.604 109 F HA -0.174 4.351 4.527 -0.003 0.000 0.393 109 F C 0.335 176.156 175.800 0.035 0.000 1.043 109 F CA 0.406 58.432 58.000 0.043 0.000 1.227 109 F CB 0.456 39.469 39.000 0.022 0.000 1.016 109 F HN 0.394 nan 8.300 nan 0.000 0.556 110 L N 5.224 126.072 121.223 -0.625 0.000 2.433 110 L HA 0.389 4.726 4.340 -0.004 0.000 0.200 110 L C 0.308 176.676 176.870 -0.836 0.000 1.059 110 L CA 0.813 55.351 54.840 -0.504 0.000 0.835 110 L CB -0.438 41.463 42.059 -0.263 0.000 1.076 110 L HN 0.675 nan 8.230 nan 0.000 0.481 111 R N -2.036 117.697 120.500 -1.278 0.000 2.634 111 R HA 0.548 4.886 4.340 -0.004 0.000 0.263 111 R C -1.145 174.739 176.300 -0.693 0.000 1.060 111 R CA -0.173 55.427 56.100 -0.832 0.000 0.898 111 R CB 1.709 31.722 30.300 -0.477 0.000 1.253 111 R HN 0.132 nan 8.270 nan 0.000 0.461 112 G N 1.502 110.119 108.800 -0.304 0.000 2.563 112 G HA2 0.662 4.620 3.960 -0.004 0.000 0.302 112 G HA3 0.662 4.620 3.960 -0.004 0.000 0.302 112 G C -1.950 172.833 174.900 -0.196 0.000 1.301 112 G CA -0.321 44.809 45.100 0.050 0.000 0.965 112 G HN 0.343 nan 8.290 nan 0.000 0.480 113 Y N 0.192 120.658 120.300 0.276 0.000 2.492 113 Y HA 0.604 5.152 4.550 -0.003 0.000 0.346 113 Y C -0.253 175.885 175.900 0.396 0.000 0.997 113 Y CA -0.942 57.317 58.100 0.265 0.000 1.025 113 Y CB 2.805 41.384 38.460 0.198 0.000 1.263 113 Y HN 0.646 nan 8.280 nan 0.000 0.454 114 H N 3.631 122.969 119.070 0.447 0.000 3.287 114 H HA 0.295 4.849 4.556 -0.003 0.000 0.329 114 H C -1.843 173.829 175.328 0.574 0.000 1.130 114 H CA -0.486 55.853 56.048 0.486 0.000 1.593 114 H CB 1.238 31.241 29.762 0.401 0.000 1.916 114 H HN 0.964 nan 8.280 nan 0.000 0.503 115 Q N 3.649 123.606 119.800 0.260 0.000 2.501 115 Q HA 0.440 4.777 4.340 -0.004 0.000 0.288 115 Q C -1.825 174.387 176.000 0.352 0.000 1.051 115 Q CA -1.141 54.915 55.803 0.422 0.000 0.788 115 Q CB 2.682 31.641 28.738 0.369 0.000 1.469 115 Q HN 0.321 nan 8.270 nan 0.000 0.416 116 Y N -0.617 119.859 120.300 0.293 0.000 2.545 116 Y HA 0.785 5.333 4.550 -0.004 0.000 0.348 116 Y C -0.699 175.381 175.900 0.300 0.000 1.002 116 Y CA -0.704 57.567 58.100 0.286 0.000 1.039 116 Y CB 2.768 41.436 38.460 0.346 0.000 1.271 116 Y HN 0.908 nan 8.280 nan 0.000 0.467 117 A N 1.359 124.431 122.820 0.421 0.000 2.374 117 A HA 0.705 5.022 4.320 -0.004 0.000 0.317 117 A C -2.388 175.407 177.584 0.351 0.000 1.094 117 A CA -0.663 51.585 52.037 0.351 0.000 0.765 117 A CB 1.081 20.220 19.000 0.232 0.000 1.268 117 A HN 0.607 nan 8.150 nan 0.000 0.438 118 Y N 1.412 121.794 120.300 0.136 0.000 2.328 118 Y HA 0.393 4.941 4.550 -0.004 0.000 0.336 118 Y C -0.235 175.679 175.900 0.024 0.000 0.960 118 Y CA -1.121 56.992 58.100 0.021 0.000 1.134 118 Y CB 0.906 39.305 38.460 -0.101 0.000 1.166 118 Y HN 0.893 nan 8.280 nan 0.000 0.464 119 D N 4.481 124.700 120.400 -0.302 0.000 2.708 119 D HA -0.187 4.450 4.640 -0.004 0.000 0.236 119 D C 1.187 177.422 176.300 -0.109 0.000 1.146 119 D CA 1.768 55.598 54.000 -0.283 0.000 0.662 119 D CB -1.128 39.394 40.800 -0.463 0.000 1.059 119 D HN 1.212 nan 8.370 nan 0.000 0.428 120 G N -0.127 108.662 108.800 -0.019 0.000 2.155 120 G HA2 -0.381 3.577 3.960 -0.004 0.000 0.257 120 G HA3 -0.381 3.577 3.960 -0.004 0.000 0.257 120 G C 0.291 175.219 174.900 0.048 0.000 0.983 120 G CA 0.975 46.087 45.100 0.020 0.000 0.676 120 G HN 0.650 nan 8.290 nan 0.000 0.528 121 K N 0.804 121.248 120.400 0.073 0.000 2.221 121 K HA 0.428 4.746 4.320 -0.004 0.000 0.258 121 K C -0.367 176.345 176.600 0.187 0.000 0.944 121 K CA -0.944 55.407 56.287 0.106 0.000 0.823 121 K CB 0.758 33.306 32.500 0.080 0.000 1.113 121 K HN -0.009 nan 8.250 nan 0.000 0.431 122 D N 3.536 124.042 120.400 0.177 0.000 2.772 122 D HA -0.160 4.478 4.640 -0.004 0.000 0.227 122 D C -0.026 176.445 176.300 0.284 0.000 1.114 122 D CA 0.886 55.018 54.000 0.220 0.000 0.832 122 D CB 0.341 41.240 40.800 0.164 0.000 1.154 122 D HN 0.549 nan 8.370 nan 0.000 0.514 123 Y N 3.393 123.810 120.300 0.196 0.000 2.439 123 Y HA 0.352 4.900 4.550 -0.004 0.000 0.281 123 Y C 0.389 176.358 175.900 0.114 0.000 1.145 123 Y CA 0.159 58.362 58.100 0.171 0.000 1.252 123 Y CB 0.696 39.279 38.460 0.205 0.000 1.271 123 Y HN 0.429 nan 8.280 nan 0.000 0.516 124 I N 0.658 121.347 120.570 0.198 0.000 2.827 124 I HA 0.645 4.813 4.170 -0.004 0.000 0.298 124 I C -1.884 174.490 176.117 0.428 0.000 1.235 124 I CA -1.023 60.354 61.300 0.128 0.000 1.021 124 I CB 2.069 39.951 38.000 -0.197 0.000 1.259 124 I HN 0.144 nan 8.210 nan 0.000 0.427 125 A N 6.232 129.350 122.820 0.496 0.000 2.488 125 A HA 0.619 4.937 4.320 -0.004 0.000 0.298 125 A C -1.703 176.230 177.584 0.580 0.000 1.044 125 A CA -0.514 51.848 52.037 0.543 0.000 0.693 125 A CB 1.642 20.849 19.000 0.346 0.000 1.272 125 A HN 0.632 nan 8.150 nan 0.000 0.402 126 L N 2.051 123.567 121.223 0.488 0.000 2.410 126 L HA 0.304 4.642 4.340 -0.004 0.000 0.273 126 L C 0.493 177.331 176.870 -0.053 0.000 1.144 126 L CA 0.577 55.345 54.840 -0.119 0.000 0.863 126 L CB 0.053 41.978 42.059 -0.224 0.000 1.140 126 L HN 0.708 nan 8.230 nan 0.000 0.463 127 K N 3.319 123.628 120.400 -0.151 0.000 2.120 127 K HA 0.049 4.367 4.320 -0.004 0.000 0.245 127 K C 0.807 177.355 176.600 -0.087 0.000 1.024 127 K CA -0.198 56.050 56.287 -0.066 0.000 0.906 127 K CB 0.573 33.037 32.500 -0.061 0.000 1.051 127 K HN 0.669 nan 8.250 nan 0.000 0.491 128 E N 1.042 121.207 120.200 -0.058 0.000 2.160 128 E HA -0.220 4.128 4.350 -0.004 0.000 0.195 128 E C 1.006 177.586 176.600 -0.033 0.000 0.991 128 E CA 1.721 58.084 56.400 -0.061 0.000 0.810 128 E CB 0.090 29.760 29.700 -0.050 0.000 0.742 128 E HN 0.567 nan 8.360 nan 0.000 0.466 129 D N -0.113 120.261 120.400 -0.043 0.000 2.371 129 D HA -0.162 4.476 4.640 -0.004 0.000 0.221 129 D C 0.942 177.208 176.300 -0.057 0.000 0.986 129 D CA 0.385 54.364 54.000 -0.034 0.000 0.899 129 D CB -0.278 40.500 40.800 -0.035 0.000 0.902 129 D HN 0.355 nan 8.370 nan 0.000 0.530 130 L N -1.796 119.368 121.223 -0.098 0.000 4.291 130 L HA -0.302 4.035 4.340 -0.004 0.000 0.413 130 L C 1.292 178.052 176.870 -0.185 0.000 1.162 130 L CA 0.704 55.462 54.840 -0.137 0.000 0.961 130 L CB -1.529 40.488 42.059 -0.070 0.000 2.095 130 L HN 0.192 nan 8.230 nan 0.000 0.838 131 R N -1.067 119.312 120.500 -0.201 0.000 2.383 131 R HA 0.224 4.562 4.340 -0.004 0.000 0.205 131 R C 0.783 176.934 176.300 -0.248 0.000 0.875 131 R CA 0.835 56.839 56.100 -0.160 0.000 1.039 131 R CB 0.858 31.120 30.300 -0.064 0.000 1.267 131 R HN 0.433 nan 8.270 nan 0.000 0.635 132 S N -0.630 114.884 115.700 -0.309 0.000 2.677 132 S HA 0.576 5.043 4.470 -0.004 0.000 0.304 132 S C -1.150 173.211 174.600 -0.398 0.000 1.108 132 S CA -0.878 57.181 58.200 -0.235 0.000 0.944 132 S CB 1.422 64.593 63.200 -0.048 0.000 1.127 132 S HN 0.172 nan 8.310 nan 0.000 0.511 133 W N 0.038 121.390 121.300 0.086 0.000 2.761 133 W HA 0.568 5.226 4.660 -0.003 0.000 0.340 133 W C -0.486 176.062 176.519 0.048 0.000 1.072 133 W CA -0.573 56.830 57.345 0.097 0.000 1.215 133 W CB 2.048 31.564 29.460 0.093 0.000 1.420 133 W HN 0.515 nan 8.180 nan 0.000 0.519 134 T N 2.612 117.348 114.554 0.303 0.000 2.749 134 T HA 0.687 5.035 4.350 -0.004 0.000 0.287 134 T C -0.582 174.181 174.700 0.104 0.000 0.970 134 T CA -0.374 61.825 62.100 0.164 0.000 0.980 134 T CB 0.749 69.703 68.868 0.145 0.000 0.924 134 T HN 0.486 nan 8.240 nan 0.000 0.456 135 A N 1.881 124.704 122.820 0.005 0.000 2.414 135 A HA 0.745 5.063 4.320 -0.004 0.000 0.286 135 A C 0.602 178.122 177.584 -0.106 0.000 1.073 135 A CA -0.653 51.304 52.037 -0.132 0.000 0.727 135 A CB 1.025 19.875 19.000 -0.250 0.000 1.215 135 A HN 0.871 nan 8.150 nan 0.000 0.430 136 A N 1.595 124.359 122.820 -0.093 0.000 2.252 136 A HA 0.385 4.703 4.320 -0.004 0.000 0.213 136 A C 0.465 178.020 177.584 -0.049 0.000 1.188 136 A CA 0.454 52.466 52.037 -0.042 0.000 0.863 136 A CB 0.115 19.118 19.000 0.005 0.000 0.893 136 A HN 0.660 nan 8.150 nan 0.000 0.495 137 D N -1.488 118.854 120.400 -0.096 0.000 2.268 137 D HA 0.411 5.048 4.640 -0.004 0.000 0.249 137 D C 0.963 177.159 176.300 -0.174 0.000 1.008 137 D CA -0.475 53.480 54.000 -0.075 0.000 0.939 137 D CB 1.403 42.197 40.800 -0.011 0.000 1.170 137 D HN -0.046 nan 8.370 nan 0.000 0.468 138 M N 1.620 121.126 119.600 -0.158 0.000 2.117 138 M HA -0.083 4.395 4.480 -0.004 0.000 0.262 138 M C 1.766 177.831 176.300 -0.392 0.000 1.065 138 M CA 1.415 56.577 55.300 -0.230 0.000 1.114 138 M CB -0.767 31.731 32.600 -0.171 0.000 1.361 138 M HN 0.561 nan 8.290 nan 0.000 0.408 139 A N -0.514 122.038 122.820 -0.446 0.000 1.865 139 A HA -0.109 4.209 4.320 -0.004 0.000 0.217 139 A C 2.353 179.566 177.584 -0.619 0.000 1.191 139 A CA 2.474 54.120 52.037 -0.653 0.000 0.623 139 A CB -1.452 17.180 19.000 -0.613 0.000 0.826 139 A HN 0.547 nan 8.150 nan 0.000 0.444 140 A N -0.994 121.455 122.820 -0.619 0.000 1.933 140 A HA -0.210 4.108 4.320 -0.004 0.000 0.218 140 A C 2.105 179.248 177.584 -0.734 0.000 1.175 140 A CA 1.699 53.143 52.037 -0.987 0.000 0.628 140 A CB -0.585 17.843 19.000 -0.953 0.000 0.814 140 A HN 0.684 nan 8.150 nan 0.000 0.444 141 Q N -0.871 118.574 119.800 -0.591 0.000 2.124 141 Q HA -0.125 4.213 4.340 -0.004 0.000 0.202 141 Q C 2.140 177.541 176.000 -0.999 0.000 0.977 141 Q CA 1.846 57.246 55.803 -0.672 0.000 0.850 141 Q CB -0.404 28.058 28.738 -0.459 0.000 0.901 141 Q HN 0.691 nan 8.270 nan 0.000 0.429 142 T N 0.406 114.493 114.554 -0.780 0.000 2.708 142 T HA -0.161 4.187 4.350 -0.004 0.000 0.266 142 T C 1.949 176.293 174.700 -0.594 0.000 1.037 142 T CA 1.769 63.468 62.100 -0.669 0.000 1.146 142 T CB -0.513 67.906 68.868 -0.748 0.000 0.865 142 T HN 0.339 nan 8.240 nan 0.000 0.435 143 T N 1.762 115.931 114.554 -0.641 0.000 2.635 143 T HA -0.156 4.192 4.350 -0.004 0.000 0.267 143 T C 1.954 176.052 174.700 -1.004 0.000 1.040 143 T CA 1.628 63.279 62.100 -0.749 0.000 1.156 143 T CB -0.309 68.094 68.868 -0.776 0.000 0.863 143 T HN 0.422 nan 8.240 nan 0.000 0.430 144 K N 0.246 120.092 120.400 -0.923 0.000 2.089 144 K HA -0.234 4.084 4.320 -0.004 0.000 0.210 144 K C 2.055 178.430 176.600 -0.375 0.000 1.048 144 K CA 1.858 57.715 56.287 -0.716 0.000 0.926 144 K CB -0.239 31.971 32.500 -0.484 0.000 0.714 144 K HN 0.643 nan 8.250 nan 0.000 0.448 145 H N -0.568 118.324 119.070 -0.297 0.000 2.423 145 H HA -0.030 4.523 4.556 -0.004 0.000 0.297 145 H C 1.924 177.166 175.328 -0.144 0.000 1.075 145 H CA 1.120 57.060 56.048 -0.180 0.000 1.342 145 H CB 0.178 29.847 29.762 -0.155 0.000 1.395 145 H HN 0.180 nan 8.280 nan 0.000 0.530 146 K N 0.124 120.475 120.400 -0.081 0.000 2.057 146 K HA -0.156 4.162 4.320 -0.004 0.000 0.207 146 K C 1.459 178.133 176.600 0.123 0.000 1.049 146 K CA 1.161 57.449 56.287 0.002 0.000 0.931 146 K CB 0.035 32.527 32.500 -0.012 0.000 0.714 146 K HN 0.334 nan 8.250 nan 0.000 0.440 147 W N 1.637 122.789 121.300 -0.247 0.000 2.518 147 W HA 0.024 4.682 4.660 -0.003 0.000 0.273 147 W C 1.637 178.055 176.519 -0.169 0.000 1.247 147 W CA 0.229 57.398 57.345 -0.293 0.000 1.288 147 W CB -0.513 28.565 29.460 -0.637 0.000 1.107 147 W HN 0.177 nan 8.180 nan 0.000 0.586 148 E N 0.288 120.538 120.200 0.082 0.000 2.031 148 E HA -0.150 4.197 4.350 -0.004 0.000 0.193 148 E C 2.365 178.850 176.600 -0.191 0.000 0.994 148 E CA 1.605 58.025 56.400 0.032 0.000 0.800 148 E CB -0.474 29.271 29.700 0.075 0.000 0.752 148 E HN 0.090 nan 8.360 nan 0.000 0.447 149 A N 1.280 124.028 122.820 -0.119 0.000 1.940 149 A HA -0.099 4.219 4.320 -0.004 0.000 0.219 149 A C 2.242 179.733 177.584 -0.155 0.000 1.176 149 A CA 1.686 53.633 52.037 -0.149 0.000 0.631 149 A CB -0.441 18.534 19.000 -0.043 0.000 0.814 149 A HN 0.275 nan 8.150 nan 0.000 0.446 150 A N -2.038 120.741 122.820 -0.068 0.000 2.251 150 A HA 0.231 4.549 4.320 -0.004 0.000 0.209 150 A C 0.546 178.175 177.584 0.074 0.000 1.187 150 A CA 0.293 52.341 52.037 0.017 0.000 0.823 150 A CB -0.609 18.399 19.000 0.014 0.000 0.846 150 A HN 0.600 nan 8.150 nan 0.000 0.486 151 H N -1.413 117.699 119.070 0.070 0.000 2.626 151 H HA -0.137 4.417 4.556 -0.003 0.000 0.317 151 H C 1.132 176.496 175.328 0.060 0.000 1.140 151 H CA 0.600 56.695 56.048 0.079 0.000 1.134 151 H CB -1.873 27.915 29.762 0.042 0.000 1.486 151 H HN 0.299 nan 8.280 nan 0.000 0.417 152 V N -0.080 119.911 119.914 0.129 0.000 2.379 152 V HA -0.217 3.901 4.120 -0.004 0.000 0.245 152 V C 2.597 178.780 176.094 0.149 0.000 1.044 152 V CA 1.958 64.268 62.300 0.016 0.000 1.036 152 V CB -0.503 31.154 31.823 -0.277 0.000 0.664 152 V HN 0.707 nan 8.190 nan 0.000 0.453 153 A N -0.016 123.031 122.820 0.379 0.000 1.933 153 A HA -0.250 4.068 4.320 -0.004 0.000 0.218 153 A C 2.107 179.717 177.584 0.043 0.000 1.175 153 A CA 2.034 54.174 52.037 0.171 0.000 0.628 153 A CB -0.436 18.585 19.000 0.035 0.000 0.814 153 A HN 0.574 nan 8.150 nan 0.000 0.444 154 E N -0.049 120.204 120.200 0.088 0.000 2.072 154 E HA -0.181 4.167 4.350 -0.004 0.000 0.191 154 E C 2.227 178.833 176.600 0.010 0.000 0.985 154 E CA 1.481 57.907 56.400 0.043 0.000 0.801 154 E CB -0.263 29.479 29.700 0.070 0.000 0.750 154 E HN 0.764 nan 8.360 nan 0.000 0.452 155 Q N 0.045 119.849 119.800 0.007 0.000 2.135 155 Q HA -0.147 4.190 4.340 -0.004 0.000 0.204 155 Q C 2.153 178.135 176.000 -0.029 0.000 0.981 155 Q CA 1.104 56.890 55.803 -0.028 0.000 0.856 155 Q CB -0.160 28.532 28.738 -0.076 0.000 0.902 155 Q HN 0.295 nan 8.270 nan 0.000 0.425 156 L N 0.121 121.313 121.223 -0.051 0.000 2.109 156 L HA -0.113 4.225 4.340 -0.004 0.000 0.207 156 L C 2.628 179.511 176.870 0.022 0.000 1.086 156 L CA 0.843 55.667 54.840 -0.026 0.000 0.760 156 L CB -0.360 41.642 42.059 -0.094 0.000 0.910 156 L HN 0.174 nan 8.230 nan 0.000 0.437 157 R N 0.771 121.254 120.500 -0.029 0.000 2.096 157 R HA -0.238 4.099 4.340 -0.004 0.000 0.240 157 R C 2.262 178.514 176.300 -0.080 0.000 1.139 157 R CA 1.822 57.878 56.100 -0.073 0.000 0.952 157 R CB -0.319 29.933 30.300 -0.079 0.000 0.854 157 R HN 0.328 nan 8.270 nan 0.000 0.436 158 A N -0.167 122.636 122.820 -0.028 0.000 1.933 158 A HA -0.200 4.118 4.320 -0.004 0.000 0.218 158 A C 2.020 179.617 177.584 0.020 0.000 1.175 158 A CA 1.313 53.339 52.037 -0.019 0.000 0.628 158 A CB -0.774 18.230 19.000 0.006 0.000 0.814 158 A HN 0.668 nan 8.150 nan 0.000 0.444 159 Y N 0.258 120.528 120.300 -0.051 0.000 2.184 159 Y HA -0.024 4.524 4.550 -0.003 0.000 0.290 159 Y C 1.900 177.816 175.900 0.026 0.000 1.129 159 Y CA 1.698 59.792 58.100 -0.009 0.000 1.144 159 Y CB -0.253 38.184 38.460 -0.039 0.000 0.995 159 Y HN 0.179 nan 8.280 nan 0.000 0.513 160 L N 0.070 121.296 121.223 0.004 0.000 2.093 160 L HA -0.150 4.187 4.340 -0.004 0.000 0.208 160 L C 2.153 178.932 176.870 -0.152 0.000 1.085 160 L CA 1.674 56.521 54.840 0.012 0.000 0.755 160 L CB -0.426 41.763 42.059 0.218 0.000 0.904 160 L HN 0.259 nan 8.230 nan 0.000 0.435 161 E N -0.491 119.442 120.200 -0.446 0.000 2.318 161 E HA 0.000 4.348 4.350 -0.004 0.000 0.193 161 E C 1.712 178.132 176.600 -0.299 0.000 0.998 161 E CA 0.612 56.576 56.400 -0.728 0.000 0.859 161 E CB 0.194 29.440 29.700 -0.757 0.000 0.812 161 E HN 0.534 nan 8.360 nan 0.000 0.492 162 G N 0.847 109.529 108.800 -0.198 0.000 2.601 162 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.214 162 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.214 162 G C 1.387 176.240 174.900 -0.079 0.000 2.067 162 G CA 0.436 45.474 45.100 -0.104 0.000 0.774 162 G HN 0.025 nan 8.290 nan 0.000 0.729 163 T N 0.533 115.048 114.554 -0.065 0.000 2.653 163 T HA -0.294 4.054 4.350 -0.004 0.000 0.268 163 T C 2.292 176.964 174.700 -0.046 0.000 1.035 163 T CA 1.703 63.816 62.100 0.022 0.000 1.154 163 T CB -0.796 68.124 68.868 0.086 0.000 0.862 163 T HN 0.375 nan 8.240 nan 0.000 0.441 164 c N 1.087 119.434 118.600 -0.420 0.000 2.432 164 c HA -0.043 4.524 4.570 -0.004 0.000 0.277 164 c C 2.805 176.906 174.090 0.017 0.000 1.249 164 c CA 0.650 56.823 56.329 -0.260 0.000 1.725 164 c CB -1.272 41.045 42.510 -0.321 0.000 2.028 164 c HN 0.421 nan 8.230 nan 0.000 0.477 165 V N 0.886 120.804 119.914 0.007 0.000 2.358 165 V HA -0.179 3.939 4.120 -0.004 0.000 0.246 165 V C 2.386 178.472 176.094 -0.014 0.000 1.047 165 V CA 2.382 64.711 62.300 0.048 0.000 1.035 165 V CB -0.850 31.035 31.823 0.102 0.000 0.658 165 V HN 0.597 nan 8.190 nan 0.000 0.452 166 E N -0.908 119.273 120.200 -0.031 0.000 2.085 166 E HA -0.263 4.084 4.350 -0.004 0.000 0.194 166 E C 2.032 178.466 176.600 -0.277 0.000 0.994 166 E CA 1.918 58.238 56.400 -0.133 0.000 0.801 166 E CB -0.253 29.357 29.700 -0.150 0.000 0.743 166 E HN 0.707 nan 8.360 nan 0.000 0.453 167 W N 0.664 121.832 121.300 -0.220 0.000 2.409 167 W HA -0.076 4.582 4.660 -0.003 0.000 0.299 167 W C 2.145 178.258 176.519 -0.676 0.000 1.203 167 W CA 0.141 57.217 57.345 -0.448 0.000 1.298 167 W CB -0.554 28.718 29.460 -0.313 0.000 1.127 167 W HN 0.095 nan 8.180 nan 0.000 0.528 168 L N 1.380 122.521 121.223 -0.137 0.000 2.021 168 L HA -0.260 4.078 4.340 -0.004 0.000 0.215 168 L C 2.335 178.968 176.870 -0.395 0.000 1.074 168 L CA 1.999 56.739 54.840 -0.167 0.000 0.760 168 L CB -0.918 41.096 42.059 -0.073 0.000 0.889 168 L HN -0.012 nan 8.230 nan 0.000 0.433 169 R N -0.939 119.325 120.500 -0.393 0.000 2.096 169 R HA -0.177 4.161 4.340 -0.004 0.000 0.235 169 R C 2.385 178.456 176.300 -0.382 0.000 1.127 169 R CA 1.499 57.309 56.100 -0.485 0.000 0.968 169 R CB -0.550 29.693 30.300 -0.095 0.000 0.861 169 R HN 0.448 nan 8.270 nan 0.000 0.440 170 R N 0.388 120.664 120.500 -0.373 0.000 2.073 170 R HA -0.169 4.169 4.340 -0.004 0.000 0.234 170 R C 1.869 178.028 176.300 -0.234 0.000 1.134 170 R CA 1.523 57.419 56.100 -0.340 0.000 0.952 170 R CB -0.252 29.719 30.300 -0.547 0.000 0.850 170 R HN 0.150 nan 8.270 nan 0.000 0.433 171 Y N 1.088 121.237 120.300 -0.252 0.000 2.181 171 Y HA -0.171 4.377 4.550 -0.003 0.000 0.288 171 Y C 2.203 177.708 175.900 -0.658 0.000 1.146 171 Y CA 0.883 58.739 58.100 -0.407 0.000 1.164 171 Y CB -0.691 37.502 38.460 -0.445 0.000 0.982 171 Y HN 0.071 nan 8.280 nan 0.000 0.515 172 L N -0.610 120.325 121.223 -0.480 0.000 2.046 172 L HA -0.191 4.146 4.340 -0.004 0.000 0.208 172 L C 2.520 179.188 176.870 -0.337 0.000 1.077 172 L CA 1.332 55.810 54.840 -0.602 0.000 0.747 172 L CB -0.405 41.010 42.059 -1.074 0.000 0.896 172 L HN 0.111 nan 8.230 nan 0.000 0.432 173 E N 0.433 120.517 120.200 -0.193 0.000 2.028 173 E HA -0.169 4.179 4.350 -0.004 0.000 0.191 173 E C 1.902 178.458 176.600 -0.072 0.000 0.988 173 E CA 1.220 57.603 56.400 -0.029 0.000 0.799 173 E CB -0.419 29.299 29.700 0.031 0.000 0.755 173 E HN 0.539 nan 8.360 nan 0.000 0.447 174 N N -0.345 118.304 118.700 -0.084 0.000 2.149 174 N HA -0.134 4.604 4.740 -0.004 0.000 0.188 174 N C 1.332 176.809 175.510 -0.056 0.000 1.019 174 N CA 1.033 54.072 53.050 -0.018 0.000 0.857 174 N CB -0.084 38.454 38.487 0.086 0.000 0.997 174 N HN 0.065 nan 8.380 nan 0.000 0.426 175 G N 1.144 109.749 108.800 -0.326 0.000 3.702 175 G HA2 0.026 3.983 3.960 -0.004 0.000 0.288 175 G HA3 0.026 3.983 3.960 -0.004 0.000 0.288 175 G C 1.030 175.716 174.900 -0.357 0.000 1.193 175 G CA -0.412 44.389 45.100 -0.497 0.000 0.952 175 G HN 0.307 nan 8.290 nan 0.000 0.544 176 K N 0.509 120.799 120.400 -0.184 0.000 2.059 176 K HA -0.177 4.141 4.320 -0.004 0.000 0.212 176 K C 1.555 178.127 176.600 -0.047 0.000 1.050 176 K CA 1.477 57.710 56.287 -0.091 0.000 0.927 176 K CB -0.260 32.232 32.500 -0.012 0.000 0.714 176 K HN 0.298 nan 8.250 nan 0.000 0.447 177 E N 0.243 120.427 120.200 -0.027 0.000 2.187 177 E HA -0.171 4.177 4.350 -0.004 0.000 0.199 177 E C 1.696 178.287 176.600 -0.016 0.000 1.004 177 E CA 1.837 58.236 56.400 -0.002 0.000 0.813 177 E CB -0.075 29.636 29.700 0.017 0.000 0.736 177 E HN 0.503 nan 8.360 nan 0.000 0.468 178 T N 0.274 114.796 114.554 -0.053 0.000 2.980 178 T HA 0.090 4.438 4.350 -0.004 0.000 0.239 178 T C 1.892 176.512 174.700 -0.133 0.000 1.011 178 T CA 0.199 62.241 62.100 -0.097 0.000 1.171 178 T CB 0.093 68.965 68.868 0.006 0.000 0.873 178 T HN 0.010 nan 8.240 nan 0.000 0.431 179 L N 0.841 121.982 121.223 -0.136 0.000 2.270 179 L HA 0.155 4.493 4.340 -0.004 0.000 0.210 179 L C 2.076 179.021 176.870 0.126 0.000 1.104 179 L CA 0.956 55.776 54.840 -0.033 0.000 0.804 179 L CB -0.276 41.611 42.059 -0.287 0.000 0.937 179 L HN 0.215 nan 8.230 nan 0.000 0.450 180 Q N 0.600 120.444 119.800 0.073 0.000 2.220 180 Q HA 0.095 4.433 4.340 -0.004 0.000 0.205 180 Q C 0.227 176.343 176.000 0.194 0.000 0.865 180 Q CA -0.235 55.670 55.803 0.171 0.000 0.960 180 Q CB 0.404 29.226 28.738 0.139 0.000 1.097 180 Q HN 0.440 nan 8.270 nan 0.000 0.493 181 R N 0.687 121.303 120.500 0.194 0.000 2.500 181 R HA 0.320 4.658 4.340 -0.004 0.000 0.275 181 R C -0.517 175.962 176.300 0.299 0.000 1.051 181 R CA -0.144 56.070 56.100 0.190 0.000 1.088 181 R CB 0.643 31.012 30.300 0.114 0.000 1.063 181 R HN -0.181 nan 8.270 nan 0.000 0.511 182 T N -0.173 114.530 114.554 0.249 0.000 2.809 182 T HA 0.257 4.605 4.350 -0.004 0.000 0.296 182 T C -1.052 173.815 174.700 0.279 0.000 1.015 182 T CA -1.060 61.218 62.100 0.297 0.000 0.954 182 T CB 1.195 70.198 68.868 0.225 0.000 0.950 182 T HN 0.514 nan 8.240 nan 0.000 0.450 183 D N 3.035 123.644 120.400 0.347 0.000 2.412 183 D HA 0.525 5.163 4.640 -0.004 0.000 0.224 183 D C 0.374 176.803 176.300 0.216 0.000 1.093 183 D CA -0.197 53.955 54.000 0.253 0.000 0.850 183 D CB 1.284 42.232 40.800 0.247 0.000 1.046 183 D HN 0.871 nan 8.370 nan 0.000 0.507 184 A N 4.198 127.105 122.820 0.144 0.000 2.445 184 A HA 0.418 4.735 4.320 -0.004 0.000 0.242 184 A C -2.048 175.533 177.584 -0.004 0.000 1.075 184 A CA -0.926 51.138 52.037 0.044 0.000 0.777 184 A CB -0.095 18.953 19.000 0.080 0.000 1.013 184 A HN 0.332 nan 8.150 nan 0.000 0.493 185 P HA 0.154 nan 4.420 nan 0.000 0.271 185 P C -0.941 176.410 177.300 0.083 0.000 1.216 185 P CA -0.000 63.118 63.100 0.030 0.000 0.776 185 P CB 0.516 32.130 31.700 -0.144 0.000 0.881 186 K N 1.663 122.154 120.400 0.151 0.000 2.276 186 K HA 0.352 4.669 4.320 -0.004 0.000 0.285 186 K C 0.575 177.288 176.600 0.187 0.000 1.062 186 K CA -0.293 56.077 56.287 0.140 0.000 0.918 186 K CB 0.537 33.114 32.500 0.129 0.000 1.055 186 K HN 0.498 nan 8.250 nan 0.000 0.477 187 T N 0.205 114.854 114.554 0.159 0.000 2.918 187 T HA 0.484 4.832 4.350 -0.004 0.000 0.286 187 T C -0.421 174.432 174.700 0.255 0.000 1.026 187 T CA -0.889 61.317 62.100 0.177 0.000 1.031 187 T CB 1.447 70.365 68.868 0.083 0.000 1.046 187 T HN 0.807 nan 8.240 nan 0.000 0.479 188 H N 0.468 119.656 119.070 0.196 0.000 2.967 188 H HA 0.543 5.096 4.556 -0.004 0.000 0.318 188 H C -1.941 173.584 175.328 0.329 0.000 1.375 188 H CA -1.278 54.883 56.048 0.189 0.000 1.132 188 H CB 1.293 31.121 29.762 0.110 0.000 1.848 188 H HN 0.646 nan 8.280 nan 0.000 0.524 189 M N 1.609 121.436 119.600 0.377 0.000 2.598 189 M HA 0.402 4.880 4.480 -0.004 0.000 0.317 189 M C -0.419 176.251 176.300 0.616 0.000 1.179 189 M CA -0.705 54.885 55.300 0.484 0.000 0.936 189 M CB 2.470 35.462 32.600 0.653 0.000 1.713 189 M HN 0.838 nan 8.290 nan 0.000 0.460 190 T N -2.138 112.688 114.554 0.453 0.000 2.907 190 T HA 0.519 4.867 4.350 -0.004 0.000 0.292 190 T C -1.141 173.486 174.700 -0.120 0.000 1.043 190 T CA -0.738 61.514 62.100 0.253 0.000 1.003 190 T CB 1.800 70.845 68.868 0.295 0.000 1.084 190 T HN 0.730 nan 8.240 nan 0.000 0.483 191 H N 1.017 119.702 119.070 -0.642 0.000 2.689 191 H HA 0.444 4.998 4.556 -0.004 0.000 0.346 191 H C -1.587 173.249 175.328 -0.820 0.000 1.037 191 H CA -0.395 55.146 56.048 -0.845 0.000 1.234 191 H CB 1.396 30.311 29.762 -1.412 0.000 1.572 191 H HN 0.917 nan 8.280 nan 0.000 0.524 192 H N 2.009 120.866 119.070 -0.356 0.000 2.856 192 H HA 0.455 5.009 4.556 -0.004 0.000 0.355 192 H C -0.597 174.567 175.328 -0.274 0.000 1.079 192 H CA -0.518 55.418 56.048 -0.187 0.000 1.240 192 H CB 1.833 31.516 29.762 -0.131 0.000 1.701 192 H HN 0.760 nan 8.280 nan 0.000 0.527 193 A N 2.924 125.725 122.820 -0.032 0.000 2.444 193 A HA 0.196 4.513 4.320 -0.004 0.000 0.273 193 A C 1.060 178.585 177.584 -0.098 0.000 1.136 193 A CA -0.340 51.642 52.037 -0.093 0.000 0.799 193 A CB -0.071 18.910 19.000 -0.032 0.000 1.081 193 A HN 0.665 nan 8.150 nan 0.000 0.509 194 V N 2.645 122.472 119.914 -0.146 0.000 2.427 194 V HA -0.051 4.066 4.120 -0.004 0.000 0.248 194 V C 1.351 177.357 176.094 -0.146 0.000 1.051 194 V CA 2.057 64.278 62.300 -0.132 0.000 1.048 194 V CB -1.308 30.434 31.823 -0.135 0.000 0.666 194 V HN 1.133 nan 8.190 nan 0.000 0.456 195 S N -0.790 114.791 115.700 -0.199 0.000 2.755 195 S HA 0.187 4.655 4.470 -0.004 0.000 0.286 195 S C 0.089 174.530 174.600 -0.263 0.000 1.207 195 S CA -0.007 58.032 58.200 -0.268 0.000 0.892 195 S CB 1.039 63.952 63.200 -0.477 0.000 1.240 195 S HN 0.244 nan 8.310 nan 0.000 0.525 196 D N 0.490 120.719 120.400 -0.285 0.000 2.348 196 D HA -0.040 4.597 4.640 -0.004 0.000 0.216 196 D C 1.076 177.300 176.300 -0.126 0.000 0.970 196 D CA 1.815 55.718 54.000 -0.162 0.000 0.889 196 D CB -0.781 39.977 40.800 -0.070 0.000 0.912 196 D HN 0.870 nan 8.370 nan 0.000 0.524 197 H N -1.482 117.573 119.070 -0.025 0.000 2.986 197 H HA 0.376 4.930 4.556 -0.004 0.000 0.267 197 H C -0.013 175.289 175.328 -0.044 0.000 1.072 197 H CA -0.500 55.532 56.048 -0.025 0.000 1.202 197 H CB 0.053 29.803 29.762 -0.019 0.000 1.535 197 H HN 0.254 nan 8.280 nan 0.000 0.522 198 E N 0.439 120.602 120.200 -0.062 0.000 2.413 198 E HA 0.764 5.112 4.350 -0.004 0.000 0.277 198 E C -1.443 175.049 176.600 -0.180 0.000 0.958 198 E CA -1.633 54.726 56.400 -0.069 0.000 0.779 198 E CB 2.308 32.004 29.700 -0.007 0.000 1.278 198 E HN 0.176 nan 8.360 nan 0.000 0.456 199 A N 0.986 123.642 122.820 -0.274 0.000 2.498 199 A HA 0.624 4.942 4.320 -0.004 0.000 0.298 199 A C -0.728 176.552 177.584 -0.505 0.000 1.075 199 A CA -0.753 51.016 52.037 -0.447 0.000 0.714 199 A CB 1.966 20.522 19.000 -0.739 0.000 1.299 199 A HN 0.490 nan 8.150 nan 0.000 0.407 200 T N 2.086 116.356 114.554 -0.473 0.000 2.817 200 T HA 0.500 4.848 4.350 -0.004 0.000 0.293 200 T C -0.291 174.082 174.700 -0.544 0.000 0.964 200 T CA 0.171 62.011 62.100 -0.433 0.000 1.085 200 T CB 0.127 68.831 68.868 -0.273 0.000 0.921 200 T HN 0.409 nan 8.240 nan 0.000 0.502 201 L N 3.647 124.528 121.223 -0.569 0.000 2.305 201 L HA 0.552 4.890 4.340 -0.004 0.000 0.284 201 L C 0.283 177.010 176.870 -0.238 0.000 1.013 201 L CA -0.731 53.829 54.840 -0.466 0.000 0.819 201 L CB 1.479 43.159 42.059 -0.632 0.000 1.227 201 L HN 0.456 nan 8.230 nan 0.000 0.417 202 R N 3.008 123.518 120.500 0.016 0.000 2.387 202 R HA 0.444 4.781 4.340 -0.004 0.000 0.314 202 R C -1.308 175.183 176.300 0.318 0.000 0.958 202 R CA -0.407 55.756 56.100 0.105 0.000 0.846 202 R CB 1.604 31.785 30.300 -0.198 0.000 1.147 202 R HN 0.649 nan 8.270 nan 0.000 0.447 203 c N 6.219 125.055 118.600 0.394 0.000 2.295 203 c HA 0.570 5.138 4.570 -0.004 0.000 0.331 203 c C -1.032 173.082 174.090 0.040 0.000 1.280 203 c CA -0.582 55.859 56.329 0.187 0.000 1.746 203 c CB -0.344 42.081 42.510 -0.142 0.000 2.328 203 c HN 0.902 nan 8.230 nan 0.000 0.521 204 W N 3.692 124.957 121.300 -0.059 0.000 2.627 204 W HA 0.650 5.308 4.660 -0.004 0.000 0.339 204 W C -0.133 176.405 176.519 0.032 0.000 1.058 204 W CA -0.394 56.948 57.345 -0.005 0.000 1.223 204 W CB 1.589 30.877 29.460 -0.286 0.000 1.389 204 W HN 0.879 nan 8.180 nan 0.000 0.541 205 A N 3.755 126.824 122.820 0.414 0.000 2.353 205 A HA 0.846 5.163 4.320 -0.004 0.000 0.299 205 A C -1.515 176.429 177.584 0.600 0.000 1.089 205 A CA -0.551 51.690 52.037 0.340 0.000 0.736 205 A CB 0.629 19.657 19.000 0.047 0.000 1.195 205 A HN 0.663 nan 8.150 nan 0.000 0.447 206 L N 1.139 122.667 121.223 0.509 0.000 2.333 206 L HA 0.534 4.872 4.340 -0.004 0.000 0.263 206 L C 0.567 177.630 176.870 0.321 0.000 1.014 206 L CA -0.840 54.246 54.840 0.411 0.000 0.820 206 L CB 2.147 44.380 42.059 0.291 0.000 1.352 206 L HN 0.950 nan 8.230 nan 0.000 0.421 207 S N 0.477 116.262 115.700 0.142 0.000 3.581 207 S HA -0.230 4.238 4.470 -0.004 0.000 0.354 207 S C -0.310 174.370 174.600 0.135 0.000 1.059 207 S CA 0.929 59.172 58.200 0.072 0.000 1.060 207 S CB -2.326 60.920 63.200 0.077 0.000 0.908 207 S HN 0.545 nan 8.310 nan 0.000 0.475 208 F N -1.218 118.806 119.950 0.124 0.000 2.440 208 F HA 0.870 5.394 4.527 -0.004 0.000 0.328 208 F C -0.313 175.701 175.800 0.358 0.000 1.070 208 F CA -1.608 56.440 58.000 0.080 0.000 1.011 208 F CB 0.732 39.586 39.000 -0.243 0.000 1.226 208 F HN 0.080 nan 8.300 nan 0.000 0.491 209 Y N 2.656 123.230 120.300 0.457 0.000 2.390 209 Y HA 0.440 4.988 4.550 -0.004 0.000 0.324 209 Y C -2.916 173.299 175.900 0.526 0.000 1.151 209 Y CA -2.344 56.042 58.100 0.477 0.000 1.053 209 Y CB 2.183 40.826 38.460 0.304 0.000 1.277 209 Y HN 0.520 nan 8.280 nan 0.000 0.432 210 P HA 0.213 nan 4.420 nan 0.000 0.275 210 P C 0.015 177.290 177.300 -0.042 0.000 1.266 210 P CA 0.378 63.100 63.100 -0.629 0.000 0.793 210 P CB 1.033 32.405 31.700 -0.546 0.000 1.074 211 A N -0.260 122.312 122.820 -0.414 0.000 1.978 211 A HA -0.171 4.146 4.320 -0.004 0.000 0.220 211 A C 1.163 178.754 177.584 0.011 0.000 1.170 211 A CA 1.092 52.836 52.037 -0.487 0.000 0.636 211 A CB -1.245 17.014 19.000 -1.235 0.000 0.810 211 A HN 0.703 nan 8.150 nan 0.000 0.448 212 E N -0.419 119.721 120.200 -0.101 0.000 2.480 212 E HA 0.368 4.716 4.350 -0.004 0.000 0.258 212 E C -0.571 176.004 176.600 -0.041 0.000 0.984 212 E CA 0.143 56.487 56.400 -0.093 0.000 0.930 212 E CB 0.115 29.718 29.700 -0.162 0.000 0.936 212 E HN 0.446 nan 8.360 nan 0.000 0.466 213 I N 2.913 123.455 120.570 -0.047 0.000 2.882 213 I HA 0.258 4.426 4.170 -0.004 0.000 0.298 213 I C -1.483 174.577 176.117 -0.095 0.000 1.462 213 I CA -0.409 60.837 61.300 -0.091 0.000 1.000 213 I CB 2.467 40.280 38.000 -0.311 0.000 1.340 213 I HN 0.478 nan 8.210 nan 0.000 0.462 214 T N 6.600 121.097 114.554 -0.096 0.000 2.809 214 T HA 0.592 4.940 4.350 -0.004 0.000 0.284 214 T C -1.191 173.458 174.700 -0.085 0.000 0.992 214 T CA -0.301 61.752 62.100 -0.077 0.000 0.957 214 T CB 1.357 70.190 68.868 -0.058 0.000 0.942 214 T HN 0.347 nan 8.240 nan 0.000 0.439 215 L N 4.547 125.721 121.223 -0.083 0.000 2.372 215 L HA 0.755 5.093 4.340 -0.004 0.000 0.274 215 L C -0.220 176.603 176.870 -0.079 0.000 0.988 215 L CA 0.045 54.825 54.840 -0.099 0.000 0.833 215 L CB 1.404 43.399 42.059 -0.106 0.000 1.236 215 L HN 0.862 nan 8.230 nan 0.000 0.410 216 T N -0.192 114.306 114.554 -0.093 0.000 2.883 216 T HA 0.611 4.959 4.350 -0.004 0.000 0.301 216 T C -1.152 173.502 174.700 -0.077 0.000 1.158 216 T CA -0.658 61.426 62.100 -0.026 0.000 1.007 216 T CB 0.944 69.822 68.868 0.016 0.000 1.186 216 T HN 0.449 nan 8.240 nan 0.000 0.499 217 W N 0.764 122.153 121.300 0.147 0.000 2.551 217 W HA 0.646 5.304 4.660 -0.003 0.000 0.330 217 W C 0.142 176.776 176.519 0.191 0.000 1.063 217 W CA -0.506 56.966 57.345 0.211 0.000 1.222 217 W CB 1.872 31.457 29.460 0.208 0.000 1.349 217 W HN 0.692 nan 8.180 nan 0.000 0.536 218 Q N 1.992 122.102 119.800 0.517 0.000 2.387 218 Q HA 0.523 4.861 4.340 -0.004 0.000 0.273 218 Q C -0.786 175.336 176.000 0.204 0.000 1.089 218 Q CA -1.324 54.646 55.803 0.278 0.000 0.824 218 Q CB 2.910 31.737 28.738 0.147 0.000 1.367 218 Q HN 0.354 nan 8.270 nan 0.000 0.443 219 R N 1.594 122.077 120.500 -0.028 0.000 2.360 219 R HA 0.171 4.509 4.340 -0.004 0.000 0.318 219 R C -1.084 175.118 176.300 -0.164 0.000 0.950 219 R CA -0.156 55.740 56.100 -0.340 0.000 0.837 219 R CB 0.581 30.541 30.300 -0.567 0.000 1.165 219 R HN 0.658 nan 8.270 nan 0.000 0.458 220 D N 3.526 123.854 120.400 -0.119 0.000 2.837 220 D HA -0.178 4.460 4.640 -0.004 0.000 0.230 220 D C 0.706 177.002 176.300 -0.006 0.000 1.152 220 D CA 1.881 55.855 54.000 -0.043 0.000 0.736 220 D CB -1.148 39.621 40.800 -0.052 0.000 1.084 220 D HN 1.069 nan 8.370 nan 0.000 0.429 221 G N -1.211 107.606 108.800 0.028 0.000 2.155 221 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.257 221 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.257 221 G C 0.031 174.921 174.900 -0.017 0.000 0.983 221 G CA 0.664 45.779 45.100 0.025 0.000 0.676 221 G HN 0.409 nan 8.290 nan 0.000 0.528 222 E N 0.373 120.564 120.200 -0.016 0.000 2.212 222 E HA 0.413 4.761 4.350 -0.004 0.000 0.270 222 E C -0.121 176.477 176.600 -0.004 0.000 0.956 222 E CA -0.997 55.391 56.400 -0.020 0.000 0.825 222 E CB 1.026 30.712 29.700 -0.023 0.000 1.167 222 E HN 0.173 nan 8.360 nan 0.000 0.400 223 D N 1.173 121.570 120.400 -0.004 0.000 2.571 223 D HA -0.115 4.523 4.640 -0.004 0.000 0.231 223 D C -0.065 176.262 176.300 0.045 0.000 1.133 223 D CA 0.814 54.823 54.000 0.014 0.000 0.862 223 D CB 0.550 41.353 40.800 0.005 0.000 1.179 223 D HN 0.117 nan 8.370 nan 0.000 0.474 224 Q N 2.215 122.066 119.800 0.085 0.000 2.055 224 Q HA 0.084 4.422 4.340 -0.004 0.000 0.226 224 Q C 1.013 177.080 176.000 0.112 0.000 0.805 224 Q CA -0.049 55.826 55.803 0.120 0.000 1.072 224 Q CB 0.601 29.466 28.738 0.212 0.000 1.219 224 Q HN 0.495 nan 8.270 nan 0.000 0.451 225 T N 0.522 115.121 114.554 0.076 0.000 2.746 225 T HA -0.154 4.194 4.350 -0.004 0.000 0.267 225 T C 1.602 176.332 174.700 0.052 0.000 1.039 225 T CA 1.290 63.427 62.100 0.062 0.000 1.142 225 T CB 0.150 69.038 68.868 0.033 0.000 0.866 225 T HN 0.318 nan 8.240 nan 0.000 0.444 226 Q N 0.406 120.231 119.800 0.042 0.000 2.488 226 Q HA -0.011 4.327 4.340 -0.004 0.000 0.211 226 Q C 0.752 176.774 176.000 0.036 0.000 0.967 226 Q CA 0.633 56.455 55.803 0.031 0.000 0.926 226 Q CB 0.284 29.036 28.738 0.023 0.000 0.992 226 Q HN 0.450 nan 8.270 nan 0.000 0.506 227 D N -0.298 120.134 120.400 0.053 0.000 2.535 227 D HA 0.093 4.731 4.640 -0.004 0.000 0.229 227 D C -0.500 175.834 176.300 0.055 0.000 1.238 227 D CA 0.225 54.255 54.000 0.049 0.000 0.824 227 D CB 1.045 41.880 40.800 0.059 0.000 1.045 227 D HN -0.047 nan 8.370 nan 0.000 0.500 228 T N 0.778 115.381 114.554 0.082 0.000 2.797 228 T HA 0.249 4.597 4.350 -0.004 0.000 0.279 228 T C -0.141 174.612 174.700 0.089 0.000 0.991 228 T CA -0.573 61.599 62.100 0.119 0.000 0.979 228 T CB 2.653 71.647 68.868 0.211 0.000 0.943 228 T HN -0.062 nan 8.240 nan 0.000 0.444 229 E N 2.863 123.128 120.200 0.108 0.000 2.130 229 E HA 0.448 4.796 4.350 -0.004 0.000 0.284 229 E C -1.214 175.404 176.600 0.030 0.000 1.018 229 E CA -0.711 55.738 56.400 0.082 0.000 0.817 229 E CB 0.442 30.244 29.700 0.168 0.000 1.078 229 E HN 0.313 nan 8.360 nan 0.000 0.396 230 L N 6.730 127.891 121.223 -0.102 0.000 2.349 230 L HA 0.372 4.710 4.340 -0.004 0.000 0.278 230 L C -0.962 175.685 176.870 -0.372 0.000 0.996 230 L CA -0.933 53.788 54.840 -0.198 0.000 0.825 230 L CB 1.546 43.555 42.059 -0.083 0.000 1.243 230 L HN 0.479 nan 8.230 nan 0.000 0.412 231 V N 1.413 120.922 119.914 -0.675 0.000 2.904 231 V HA 0.500 4.617 4.120 -0.004 0.000 0.305 231 V C 0.424 176.312 176.094 -0.343 0.000 1.067 231 V CA -0.817 61.109 62.300 -0.623 0.000 1.044 231 V CB 1.098 32.324 31.823 -0.994 0.000 1.050 231 V HN 0.883 nan 8.190 nan 0.000 0.475 232 E N 1.149 121.212 120.200 -0.228 0.000 2.413 232 E HA 0.110 4.458 4.350 -0.004 0.000 0.263 232 E C -0.067 176.482 176.600 -0.085 0.000 1.015 232 E CA -0.112 56.212 56.400 -0.126 0.000 0.916 232 E CB 0.581 30.228 29.700 -0.089 0.000 0.947 232 E HN 0.899 nan 8.360 nan 0.000 0.440 233 T N 4.705 119.248 114.554 -0.019 0.000 2.934 233 T HA 0.062 4.410 4.350 -0.004 0.000 0.306 233 T C 0.131 174.895 174.700 0.106 0.000 1.042 233 T CA 0.296 62.448 62.100 0.086 0.000 1.145 233 T CB 0.160 69.093 68.868 0.109 0.000 0.982 233 T HN 0.430 nan 8.240 nan 0.000 0.544 234 R N 2.964 123.574 120.500 0.183 0.000 2.725 234 R HA 0.563 4.901 4.340 -0.004 0.000 0.277 234 R C -3.309 173.126 176.300 0.225 0.000 0.987 234 R CA -2.447 53.757 56.100 0.175 0.000 0.901 234 R CB 1.520 31.882 30.300 0.103 0.000 1.207 234 R HN 0.273 nan 8.270 nan 0.000 0.463 235 P HA 0.096 nan 4.420 nan 0.000 0.281 235 P C 0.045 177.267 177.300 -0.131 0.000 1.252 235 P CA -0.164 62.868 63.100 -0.113 0.000 0.778 235 P CB 1.673 33.349 31.700 -0.039 0.000 0.895 236 A N 3.298 125.972 122.820 -0.244 0.000 2.066 236 A HA 0.234 4.552 4.320 -0.004 0.000 0.218 236 A C 1.698 179.217 177.584 -0.108 0.000 1.157 236 A CA 1.497 53.457 52.037 -0.128 0.000 0.670 236 A CB -1.264 17.656 19.000 -0.132 0.000 0.804 236 A HN 0.700 nan 8.150 nan 0.000 0.453 237 G N -0.169 108.539 108.800 -0.153 0.000 2.195 237 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.224 237 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.224 237 G C 0.350 175.185 174.900 -0.109 0.000 0.990 237 G CA 0.788 45.824 45.100 -0.106 0.000 0.639 237 G HN 0.828 nan 8.290 nan 0.000 0.514 238 D N 0.014 120.332 120.400 -0.135 0.000 2.402 238 D HA 0.433 5.070 4.640 -0.004 0.000 0.216 238 D C 1.646 177.867 176.300 -0.133 0.000 1.128 238 D CA 0.401 54.335 54.000 -0.110 0.000 0.833 238 D CB -0.330 40.419 40.800 -0.086 0.000 0.971 238 D HN 1.574 nan 8.370 nan 0.000 0.503 239 G N 0.126 108.811 108.800 -0.191 0.000 2.157 239 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.248 239 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.248 239 G C 0.435 175.191 174.900 -0.239 0.000 0.979 239 G CA 0.572 45.563 45.100 -0.181 0.000 0.650 239 G HN 0.837 nan 8.290 nan 0.000 0.529 240 T N -2.086 112.255 114.554 -0.355 0.000 2.938 240 T HA 0.843 5.191 4.350 -0.004 0.000 0.285 240 T C -0.323 173.880 174.700 -0.828 0.000 1.028 240 T CA -0.905 60.986 62.100 -0.349 0.000 1.005 240 T CB 2.324 71.105 68.868 -0.144 0.000 1.157 240 T HN 0.468 nan 8.240 nan 0.000 0.550 241 F N -0.308 119.374 119.950 -0.446 0.000 2.603 241 F HA 0.617 5.141 4.527 -0.004 0.000 0.317 241 F C 0.215 175.496 175.800 -0.865 0.000 1.066 241 F CA -0.922 56.674 58.000 -0.674 0.000 0.941 241 F CB 2.530 41.072 39.000 -0.763 0.000 1.291 241 F HN 0.588 nan 8.300 nan 0.000 0.472 242 Q N 1.267 120.997 119.800 -0.117 0.000 2.423 242 Q HA 0.653 4.990 4.340 -0.004 0.000 0.278 242 Q C -1.417 174.853 176.000 0.451 0.000 1.097 242 Q CA -1.289 54.682 55.803 0.280 0.000 0.809 242 Q CB 3.820 32.746 28.738 0.314 0.000 1.391 242 Q HN 0.532 nan 8.270 nan 0.000 0.428 243 K N 1.383 122.089 120.400 0.510 0.000 2.568 243 K HA 0.518 4.836 4.320 -0.004 0.000 0.273 243 K C -1.936 174.731 176.600 0.113 0.000 0.951 243 K CA -0.635 55.779 56.287 0.211 0.000 0.854 243 K CB 1.996 34.616 32.500 0.200 0.000 1.424 243 K HN 0.735 nan 8.250 nan 0.000 0.427 244 W N 0.708 121.894 121.300 -0.191 0.000 3.083 244 W HA 0.826 5.484 4.660 -0.004 0.000 0.333 244 W C -1.911 174.485 176.519 -0.206 0.000 1.217 244 W CA -1.087 56.028 57.345 -0.385 0.000 1.170 244 W CB 1.275 30.095 29.460 -1.066 0.000 1.437 244 W HN 0.677 nan 8.180 nan 0.000 0.557 245 A N 1.276 124.300 122.820 0.340 0.000 2.422 245 A HA 0.878 5.196 4.320 -0.004 0.000 0.302 245 A C -1.453 176.559 177.584 0.712 0.000 1.041 245 A CA -0.535 51.750 52.037 0.413 0.000 0.708 245 A CB 1.373 20.526 19.000 0.254 0.000 1.257 245 A HN 1.329 nan 8.150 nan 0.000 0.414 246 A N 1.194 124.347 122.820 0.555 0.000 2.414 246 A HA 0.839 5.157 4.320 -0.004 0.000 0.306 246 A C -0.373 177.139 177.584 -0.120 0.000 1.054 246 A CA -0.216 51.944 52.037 0.204 0.000 0.724 246 A CB 1.347 20.410 19.000 0.105 0.000 1.267 246 A HN 2.154 nan 8.150 nan 0.000 0.418 247 V N -0.590 118.979 119.914 -0.574 0.000 3.001 247 V HA 0.827 4.945 4.120 -0.004 0.000 0.314 247 V C -0.408 175.372 176.094 -0.523 0.000 1.099 247 V CA -0.911 61.065 62.300 -0.540 0.000 0.989 247 V CB 1.536 32.895 31.823 -0.774 0.000 1.040 247 V HN 0.640 nan 8.190 nan 0.000 0.434 248 V N 2.728 122.420 119.914 -0.370 0.000 2.364 248 V HA 0.398 4.516 4.120 -0.004 0.000 0.272 248 V C -0.021 175.845 176.094 -0.380 0.000 1.036 248 V CA -0.285 61.817 62.300 -0.330 0.000 0.880 248 V CB 1.290 33.006 31.823 -0.178 0.000 0.991 248 V HN 0.712 nan 8.190 nan 0.000 0.460 249 V N 8.744 128.378 119.914 -0.466 0.000 2.370 249 V HA 0.366 4.484 4.120 -0.004 0.000 0.283 249 V C -2.170 173.810 176.094 -0.190 0.000 1.023 249 V CA -1.888 60.134 62.300 -0.465 0.000 0.857 249 V CB 1.754 33.192 31.823 -0.641 0.000 0.985 249 V HN 0.713 nan 8.190 nan 0.000 0.443 250 P HA 0.171 nan 4.420 nan 0.000 0.272 250 P C -0.056 177.259 177.300 0.026 0.000 1.230 250 P CA -0.227 62.880 63.100 0.012 0.000 0.788 250 P CB 0.399 32.126 31.700 0.045 0.000 0.949 251 S N 1.277 117.003 115.700 0.044 0.000 2.931 251 S HA 0.187 4.655 4.470 -0.004 0.000 0.342 251 S C 1.518 176.155 174.600 0.061 0.000 1.220 251 S CA 1.444 59.676 58.200 0.052 0.000 1.045 251 S CB -1.309 61.929 63.200 0.064 0.000 0.758 251 S HN 0.942 nan 8.310 nan 0.000 0.508 252 G N 3.209 112.051 108.800 0.069 0.000 2.143 252 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.249 252 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.249 252 G C 0.278 175.237 174.900 0.100 0.000 0.981 252 G CA 0.368 45.515 45.100 0.078 0.000 0.665 252 G HN 0.701 nan 8.290 nan 0.000 0.528 253 Q N -0.908 118.965 119.800 0.121 0.000 2.159 253 Q HA 0.273 4.610 4.340 -0.004 0.000 0.217 253 Q C 1.674 177.838 176.000 0.273 0.000 0.818 253 Q CA 0.112 56.025 55.803 0.183 0.000 1.008 253 Q CB 0.400 29.269 28.738 0.218 0.000 1.148 253 Q HN 0.520 nan 8.270 nan 0.000 0.491 254 E N 1.686 122.009 120.200 0.205 0.000 2.130 254 E HA -0.253 4.095 4.350 -0.004 0.000 0.196 254 E C 1.992 178.797 176.600 0.342 0.000 0.998 254 E CA 1.545 58.092 56.400 0.246 0.000 0.806 254 E CB 0.076 29.924 29.700 0.246 0.000 0.738 254 E HN 0.336 nan 8.360 nan 0.000 0.459 255 Q N 0.670 120.631 119.800 0.267 0.000 2.369 255 Q HA -0.101 4.236 4.340 -0.004 0.000 0.206 255 Q C 1.448 177.565 176.000 0.196 0.000 0.963 255 Q CA 1.108 57.043 55.803 0.221 0.000 0.894 255 Q CB -0.109 28.720 28.738 0.153 0.000 0.965 255 Q HN 0.288 nan 8.270 nan 0.000 0.475 256 R N -0.573 120.045 120.500 0.196 0.000 2.236 256 R HA 0.076 4.413 4.340 -0.004 0.000 0.208 256 R C -0.017 176.283 176.300 -0.000 0.000 1.036 256 R CA 0.334 56.460 56.100 0.044 0.000 1.001 256 R CB 0.095 30.339 30.300 -0.094 0.000 0.896 256 R HN 0.199 nan 8.270 nan 0.000 0.464 257 Y N 0.794 121.205 120.300 0.185 0.000 2.320 257 Y HA 0.181 4.729 4.550 -0.004 0.000 0.334 257 Y C 0.534 176.700 175.900 0.443 0.000 1.055 257 Y CA -0.560 57.718 58.100 0.297 0.000 1.143 257 Y CB 1.602 40.159 38.460 0.162 0.000 1.193 257 Y HN -0.101 nan 8.280 nan 0.000 0.477 258 T N -0.497 114.409 114.554 0.588 0.000 2.893 258 T HA 0.479 4.826 4.350 -0.004 0.000 0.291 258 T C -0.907 173.836 174.700 0.072 0.000 1.028 258 T CA -0.899 61.385 62.100 0.306 0.000 0.995 258 T CB 1.286 70.221 68.868 0.113 0.000 1.051 258 T HN 0.750 nan 8.240 nan 0.000 0.470 259 c N 3.967 122.277 118.600 -0.482 0.000 2.329 259 c HA 0.586 5.154 4.570 -0.004 0.000 0.329 259 c C -0.385 173.308 174.090 -0.661 0.000 1.275 259 c CA -0.416 55.381 56.329 -0.887 0.000 1.726 259 c CB -0.752 40.948 42.510 -1.351 0.000 2.291 259 c HN 0.991 nan 8.230 nan 0.000 0.514 260 H N 4.278 123.170 119.070 -0.296 0.000 2.481 260 H HA 0.564 5.118 4.556 -0.004 0.000 0.333 260 H C -0.780 174.450 175.328 -0.164 0.000 1.066 260 H CA -0.264 55.685 56.048 -0.164 0.000 1.209 260 H CB 1.845 31.543 29.762 -0.107 0.000 1.445 260 H HN 0.539 nan 8.280 nan 0.000 0.488 261 V N 4.056 123.937 119.914 -0.055 0.000 2.531 261 V HA 0.253 4.371 4.120 -0.004 0.000 0.301 261 V C -0.328 175.746 176.094 -0.033 0.000 1.034 261 V CA -0.817 61.438 62.300 -0.074 0.000 0.865 261 V CB 2.061 33.822 31.823 -0.102 0.000 0.995 261 V HN 0.728 nan 8.190 nan 0.000 0.424 262 Q N 3.625 123.404 119.800 -0.035 0.000 2.365 262 Q HA 0.670 5.007 4.340 -0.004 0.000 0.269 262 Q C -1.186 174.819 176.000 0.008 0.000 1.061 262 Q CA -0.698 55.098 55.803 -0.012 0.000 0.816 262 Q CB 2.945 31.668 28.738 -0.026 0.000 1.325 262 Q HN 0.835 nan 8.270 nan 0.000 0.446 263 H N 0.810 119.829 119.070 -0.086 0.000 3.094 263 H HA 0.040 4.594 4.556 -0.003 0.000 0.335 263 H C -0.330 174.978 175.328 -0.033 0.000 1.254 263 H CA -0.222 55.774 56.048 -0.086 0.000 1.240 263 H CB 2.023 31.714 29.762 -0.119 0.000 1.936 263 H HN 0.886 nan 8.280 nan 0.000 0.536 264 E N 2.116 122.058 120.200 -0.430 0.000 2.153 264 E HA -0.094 4.254 4.350 -0.004 0.000 0.194 264 E C 1.513 178.147 176.600 0.057 0.000 0.988 264 E CA 1.225 57.528 56.400 -0.162 0.000 0.811 264 E CB -0.133 29.439 29.700 -0.213 0.000 0.746 264 E HN 0.756 nan 8.360 nan 0.000 0.466 265 G N 0.438 109.422 108.800 0.306 0.000 2.598 265 G HA2 -0.047 3.911 3.960 -0.004 0.000 0.215 265 G HA3 -0.047 3.911 3.960 -0.004 0.000 0.215 265 G C 0.612 175.619 174.900 0.177 0.000 1.131 265 G CA -0.039 45.233 45.100 0.288 0.000 0.785 265 G HN 0.058 nan 8.290 nan 0.000 0.539 266 L N 1.649 122.964 121.223 0.154 0.000 2.264 266 L HA 0.279 4.617 4.340 -0.004 0.000 0.287 266 L C -1.062 175.839 176.870 0.052 0.000 1.039 266 L CA -1.880 53.010 54.840 0.084 0.000 0.829 266 L CB 1.881 43.980 42.059 0.067 0.000 1.211 266 L HN -0.083 nan 8.230 nan 0.000 0.427 267 P HA -0.140 nan 4.420 nan 0.000 0.216 267 P C -0.123 177.190 177.300 0.021 0.000 1.150 267 P CA 1.359 64.477 63.100 0.030 0.000 0.837 267 P CB 0.304 32.021 31.700 0.028 0.000 0.786 268 K N -0.283 120.130 120.400 0.021 0.000 2.427 268 K HA 0.445 4.763 4.320 -0.004 0.000 0.252 268 K C -2.688 173.922 176.600 0.017 0.000 0.931 268 K CA -2.576 53.721 56.287 0.017 0.000 0.793 268 K CB 1.570 34.078 32.500 0.014 0.000 1.211 268 K HN -0.155 nan 8.250 nan 0.000 0.426 269 P HA -0.031 nan 4.420 nan 0.000 0.265 269 P C -0.686 176.619 177.300 0.007 0.000 1.187 269 P CA 0.139 63.250 63.100 0.018 0.000 0.766 269 P CB 0.476 32.196 31.700 0.033 0.000 0.820 270 L N 2.440 123.655 121.223 -0.015 0.000 2.326 270 L HA 0.315 4.653 4.340 -0.004 0.000 0.278 270 L C 0.712 177.517 176.870 -0.108 0.000 1.092 270 L CA 0.054 54.865 54.840 -0.048 0.000 0.810 270 L CB 0.764 42.788 42.059 -0.058 0.000 1.153 270 L HN 0.295 nan 8.230 nan 0.000 0.439 271 T N 4.710 119.183 114.554 -0.134 0.000 2.815 271 T HA 0.594 4.941 4.350 -0.004 0.000 0.289 271 T C -0.313 174.266 174.700 -0.201 0.000 1.000 271 T CA -0.417 61.513 62.100 -0.283 0.000 0.958 271 T CB 0.856 69.600 68.868 -0.207 0.000 0.944 271 T HN 0.261 nan 8.240 nan 0.000 0.442 272 L N 3.038 124.116 121.223 -0.242 0.000 2.342 272 L HA 0.740 5.078 4.340 -0.004 0.000 0.271 272 L C 0.145 177.003 176.870 -0.020 0.000 1.008 272 L CA -1.051 53.726 54.840 -0.105 0.000 0.818 272 L CB 1.976 43.981 42.059 -0.090 0.000 1.296 272 L HN 0.357 nan 8.230 nan 0.000 0.427 273 R N 1.739 122.285 120.500 0.076 0.000 2.621 273 R HA 0.245 4.583 4.340 -0.004 0.000 0.284 273 R C -1.561 174.881 176.300 0.236 0.000 0.998 273 R CA -0.641 55.575 56.100 0.194 0.000 0.895 273 R CB 2.077 32.456 30.300 0.132 0.000 1.195 273 R HN 0.706 nan 8.270 nan 0.000 0.450 274 W N 6.472 127.891 121.300 0.199 0.000 2.419 274 W HA 0.142 4.800 4.660 -0.004 0.000 0.312 274 W C -0.791 175.787 176.519 0.098 0.000 1.323 274 W CA 0.536 57.971 57.345 0.150 0.000 1.293 274 W CB 0.437 30.002 29.460 0.176 0.000 1.324 274 W HN 0.810 nan 8.180 nan 0.000 0.512 275 E N 0.000 120.038 120.200 -0.271 0.000 2.725 275 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 275 E CA 0.000 56.312 56.400 -0.147 0.000 0.976 275 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440