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 3mgt_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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.813 174.900 -0.145 0.000 0.946 1 G CA 0.000 45.058 45.100 -0.069 0.000 0.502 2 S N -0.728 114.848 115.700 -0.207 0.000 2.632 2 S HA 0.781 5.251 4.470 -0.000 0.000 0.267 2 S C -0.379 173.941 174.600 -0.467 0.000 1.276 2 S CA -0.404 57.684 58.200 -0.187 0.000 0.998 2 S CB 1.227 64.373 63.200 -0.090 0.000 0.953 2 S HN 0.750 nan 8.310 nan 0.000 0.547 3 H N -0.471 118.580 119.070 -0.031 0.000 2.985 3 H HA 0.676 5.232 4.556 -0.000 0.000 0.360 3 H C -0.731 174.572 175.328 -0.040 0.000 1.221 3 H CA -0.574 55.435 56.048 -0.066 0.000 1.121 3 H CB 1.990 31.642 29.762 -0.185 0.000 1.854 3 H HN 0.902 nan 8.280 nan 0.000 0.551 4 S N 0.874 116.649 115.700 0.126 0.000 2.595 4 S HA 0.668 5.138 4.470 -0.000 0.000 0.281 4 S C -0.683 173.988 174.600 0.119 0.000 1.117 4 S CA -0.950 57.312 58.200 0.105 0.000 0.873 4 S CB 2.851 66.097 63.200 0.076 0.000 1.108 4 S HN 0.609 nan 8.310 nan 0.000 0.477 5 M N 2.057 121.740 119.600 0.139 0.000 2.327 5 M HA 0.614 5.094 4.480 -0.000 0.000 0.298 5 M C -1.714 174.650 176.300 0.106 0.000 1.065 5 M CA -0.381 55.012 55.300 0.155 0.000 0.916 5 M CB 1.630 34.363 32.600 0.222 0.000 1.630 5 M HN 0.806 nan 8.290 nan 0.000 0.442 6 R N 3.665 124.147 120.500 -0.029 0.000 2.628 6 R HA 0.454 4.794 4.340 -0.000 0.000 0.288 6 R C -2.079 173.894 176.300 -0.545 0.000 0.980 6 R CA -0.629 55.291 56.100 -0.300 0.000 0.891 6 R CB 1.854 31.800 30.300 -0.590 0.000 1.188 6 R HN 0.708 nan 8.270 nan 0.000 0.450 7 Y N 1.351 121.326 120.300 -0.542 0.000 2.377 7 Y HA 0.473 5.023 4.550 -0.000 0.000 0.339 7 Y C -0.257 175.031 175.900 -1.020 0.000 1.011 7 Y CA -0.573 57.090 58.100 -0.728 0.000 1.093 7 Y CB 1.468 39.482 38.460 -0.743 0.000 1.201 7 Y HN 0.368 nan 8.280 nan 0.000 0.455 8 F N 3.423 123.076 119.950 -0.493 0.000 2.482 8 F HA 0.566 5.093 4.527 -0.000 0.000 0.331 8 F C -1.078 174.341 175.800 -0.634 0.000 1.115 8 F CA -1.148 56.624 58.000 -0.380 0.000 0.955 8 F CB 0.990 39.883 39.000 -0.178 0.000 1.136 8 F HN 0.217 nan 8.300 nan 0.000 0.452 9 F N 0.861 120.877 119.950 0.110 0.000 2.518 9 F HA 0.559 5.086 4.527 0.000 0.000 0.323 9 F C -0.089 175.708 175.800 -0.005 0.000 1.129 9 F CA -0.833 57.147 58.000 -0.034 0.000 0.920 9 F CB 2.201 41.232 39.000 0.052 0.000 1.160 9 F HN 0.228 nan 8.300 nan 0.000 0.440 10 T N 1.602 116.169 114.554 0.022 0.000 2.809 10 T HA 0.393 4.743 4.350 -0.000 0.000 0.284 10 T C -0.676 174.100 174.700 0.128 0.000 0.992 10 T CA -0.704 61.448 62.100 0.086 0.000 0.957 10 T CB 1.498 70.381 68.868 0.025 0.000 0.942 10 T HN 0.489 nan 8.240 nan 0.000 0.439 11 S N 2.752 118.622 115.700 0.283 0.000 2.498 11 S HA 0.663 5.133 4.470 -0.000 0.000 0.317 11 S C -0.693 174.061 174.600 0.257 0.000 1.090 11 S CA -0.554 57.856 58.200 0.350 0.000 1.089 11 S CB 0.426 63.923 63.200 0.495 0.000 0.997 11 S HN 0.491 nan 8.310 nan 0.000 0.470 12 V N 5.147 125.182 119.914 0.201 0.000 2.443 12 V HA 0.442 4.562 4.120 -0.000 0.000 0.293 12 V C 0.189 176.366 176.094 0.139 0.000 1.021 12 V CA -0.950 61.439 62.300 0.147 0.000 0.848 12 V CB 1.485 33.362 31.823 0.091 0.000 0.998 12 V HN 0.972 nan 8.190 nan 0.000 0.424 13 S N 5.010 120.800 115.700 0.149 0.000 2.564 13 S HA 0.457 4.926 4.470 -0.000 0.000 0.278 13 S C 0.078 174.733 174.600 0.091 0.000 1.333 13 S CA -0.553 57.726 58.200 0.132 0.000 1.048 13 S CB 0.607 63.906 63.200 0.164 0.000 0.900 13 S HN 0.708 nan 8.310 nan 0.000 0.505 14 R N 2.045 122.590 120.500 0.076 0.000 2.724 14 R HA 0.301 4.641 4.340 -0.000 0.000 0.284 14 R C -2.902 173.427 176.300 0.047 0.000 1.481 14 R CA -1.814 54.317 56.100 0.052 0.000 1.652 14 R CB 0.658 30.986 30.300 0.045 0.000 1.175 14 R HN 0.481 nan 8.270 nan 0.000 0.613 15 P HA -0.056 nan 4.420 nan 0.000 0.261 15 P C 0.870 178.189 177.300 0.032 0.000 1.183 15 P CA 1.100 64.228 63.100 0.047 0.000 0.761 15 P CB 0.730 32.462 31.700 0.053 0.000 0.785 16 G N 3.412 112.230 108.800 0.030 0.000 2.189 16 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 16 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 16 G C 0.787 175.699 174.900 0.020 0.000 0.975 16 G CA -0.002 45.111 45.100 0.022 0.000 0.644 16 G HN 0.589 nan 8.290 nan 0.000 0.537 17 R N -0.179 120.335 120.500 0.023 0.000 2.596 17 R HA 0.478 4.818 4.340 -0.000 0.000 0.369 17 R C 1.287 177.603 176.300 0.025 0.000 1.042 17 R CA 0.505 56.618 56.100 0.021 0.000 1.120 17 R CB 0.641 30.952 30.300 0.019 0.000 1.353 17 R HN 1.371 nan 8.270 nan 0.000 0.564 18 G N 1.228 110.045 108.800 0.028 0.000 2.512 18 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.210 18 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.210 18 G C -0.795 174.129 174.900 0.041 0.000 1.295 18 G CA -0.881 44.237 45.100 0.031 0.000 0.934 18 G HN 0.140 nan 8.290 nan 0.000 0.554 19 E N 1.581 121.808 120.200 0.044 0.000 2.437 19 E HA 0.264 4.614 4.350 -0.000 0.000 0.263 19 E C -1.943 174.702 176.600 0.075 0.000 1.030 19 E CA -0.637 55.797 56.400 0.058 0.000 0.934 19 E CB 0.131 29.867 29.700 0.061 0.000 0.943 19 E HN 0.258 nan 8.360 nan 0.000 0.444 20 P HA 0.066 nan 4.420 nan 0.000 0.269 20 P C -0.133 177.257 177.300 0.150 0.000 1.209 20 P CA -0.165 63.007 63.100 0.121 0.000 0.776 20 P CB 0.472 32.257 31.700 0.141 0.000 0.876 21 R N 2.611 123.197 120.500 0.143 0.000 2.491 21 R HA 0.399 4.739 4.340 -0.000 0.000 0.283 21 R C -1.298 175.155 176.300 0.255 0.000 1.072 21 R CA 0.204 56.395 56.100 0.152 0.000 1.048 21 R CB -0.597 29.756 30.300 0.090 0.000 0.983 21 R HN 0.413 nan 8.270 nan 0.000 0.450 22 F N 6.293 126.301 119.950 0.096 0.000 2.562 22 F HA 0.515 5.042 4.527 -0.000 0.000 0.319 22 F C -1.482 174.407 175.800 0.148 0.000 1.154 22 F CA -1.003 57.074 58.000 0.129 0.000 0.931 22 F CB 1.136 40.237 39.000 0.168 0.000 1.198 22 F HN 0.290 nan 8.300 nan 0.000 0.444 23 I N 5.302 125.558 120.570 -0.522 0.000 2.509 23 I HA 0.704 4.873 4.170 -0.000 0.000 0.293 23 I C -0.570 175.169 176.117 -0.630 0.000 1.020 23 I CA -0.833 60.211 61.300 -0.428 0.000 1.088 23 I CB 1.399 39.276 38.000 -0.205 0.000 1.267 23 I HN 0.757 nan 8.210 nan 0.000 0.430 24 A N 6.179 128.766 122.820 -0.388 0.000 2.356 24 A HA 0.843 5.163 4.320 -0.000 0.000 0.310 24 A C -0.745 176.712 177.584 -0.212 0.000 1.075 24 A CA -0.541 51.286 52.037 -0.349 0.000 0.746 24 A CB 1.927 20.854 19.000 -0.121 0.000 1.221 24 A HN 0.637 nan 8.150 nan 0.000 0.443 25 V N -0.379 119.391 119.914 -0.240 0.000 2.925 25 V HA 1.000 5.120 4.120 -0.000 0.000 0.311 25 V C -0.018 175.981 176.094 -0.158 0.000 1.104 25 V CA -0.077 62.140 62.300 -0.139 0.000 0.954 25 V CB 1.551 33.377 31.823 0.004 0.000 1.022 25 V HN 1.549 nan 8.190 nan 0.000 0.427 26 G N 1.983 110.555 108.800 -0.380 0.000 2.495 26 G HA2 0.718 4.678 3.960 -0.000 0.000 0.318 26 G HA3 0.718 4.678 3.960 -0.000 0.000 0.318 26 G C -2.019 172.675 174.900 -0.343 0.000 1.257 26 G CA -0.661 44.048 45.100 -0.651 0.000 0.962 26 G HN 0.703 nan 8.290 nan 0.000 0.483 27 Y N 0.166 120.478 120.300 0.020 0.000 2.499 27 Y HA 0.555 5.106 4.550 0.000 0.000 0.347 27 Y C -0.124 175.977 175.900 0.336 0.000 0.987 27 Y CA -0.811 57.471 58.100 0.303 0.000 1.044 27 Y CB 2.931 41.543 38.460 0.254 0.000 1.245 27 Y HN 0.367 nan 8.280 nan 0.000 0.461 28 V N 4.007 124.190 119.914 0.449 0.000 2.378 28 V HA 0.288 4.408 4.120 -0.000 0.000 0.288 28 V C -0.304 175.975 176.094 0.308 0.000 1.016 28 V CA -0.792 61.652 62.300 0.240 0.000 0.840 28 V CB 0.834 32.677 31.823 0.033 0.000 0.994 28 V HN 0.971 nan 8.190 nan 0.000 0.431 29 D N 3.426 123.977 120.400 0.253 0.000 3.740 29 D HA -0.241 4.399 4.640 -0.000 0.000 0.147 29 D C 0.538 177.027 176.300 0.315 0.000 0.885 29 D CA 1.849 55.990 54.000 0.235 0.000 1.051 29 D CB -0.294 40.661 40.800 0.258 0.000 0.480 29 D HN 0.703 nan 8.370 nan 0.000 0.469 30 D N 0.649 121.271 120.400 0.369 0.000 2.395 30 D HA 0.160 4.800 4.640 -0.000 0.000 0.226 30 D C -0.287 176.462 176.300 0.748 0.000 1.146 30 D CA 0.423 54.710 54.000 0.479 0.000 0.830 30 D CB 0.143 41.092 40.800 0.249 0.000 0.958 30 D HN 0.051 nan 8.370 nan 0.000 0.501 31 T N 0.856 115.807 114.554 0.661 0.000 2.815 31 T HA 0.165 4.515 4.350 -0.000 0.000 0.289 31 T C -0.025 174.836 174.700 0.268 0.000 1.000 31 T CA -0.589 61.792 62.100 0.468 0.000 0.958 31 T CB 2.484 71.600 68.868 0.413 0.000 0.944 31 T HN -0.035 nan 8.240 nan 0.000 0.442 32 Q N 2.402 122.096 119.800 -0.178 0.000 2.352 32 Q HA 0.293 4.633 4.340 -0.000 0.000 0.260 32 Q C -0.201 175.706 176.000 -0.155 0.000 0.976 32 Q CA -0.014 55.390 55.803 -0.665 0.000 0.881 32 Q CB 0.358 28.559 28.738 -0.894 0.000 1.235 32 Q HN 0.819 nan 8.270 nan 0.000 0.419 33 F N 1.699 121.439 119.950 -0.351 0.000 2.856 33 F HA 0.291 4.818 4.527 -0.001 0.000 0.338 33 F C -0.584 175.072 175.800 -0.239 0.000 1.005 33 F CA -0.349 57.428 58.000 -0.372 0.000 1.155 33 F CB 0.230 38.933 39.000 -0.495 0.000 1.010 33 F HN 0.194 nan 8.300 nan 0.000 0.587 34 V N 0.706 120.136 119.914 -0.807 0.000 3.130 34 V HA 0.911 5.031 4.120 -0.000 0.000 0.310 34 V C -0.884 175.030 176.094 -0.300 0.000 1.158 34 V CA -1.146 60.897 62.300 -0.429 0.000 1.029 34 V CB 1.929 33.523 31.823 -0.382 0.000 1.057 34 V HN 0.614 nan 8.190 nan 0.000 0.436 35 R N 1.494 121.920 120.500 -0.123 0.000 2.680 35 R HA 0.832 5.172 4.340 -0.000 0.000 0.269 35 R C -2.154 174.184 176.300 0.064 0.000 1.026 35 R CA -0.628 55.425 56.100 -0.078 0.000 0.889 35 R CB 1.908 32.136 30.300 -0.121 0.000 1.241 35 R HN 0.963 nan 8.270 nan 0.000 0.463 36 F N 1.556 121.451 119.950 -0.092 0.000 2.574 36 F HA 0.481 5.007 4.527 -0.000 0.000 0.313 36 F C -1.758 174.008 175.800 -0.058 0.000 1.130 36 F CA -0.605 57.375 58.000 -0.033 0.000 0.936 36 F CB 2.408 41.442 39.000 0.056 0.000 1.219 36 F HN 0.749 nan 8.300 nan 0.000 0.445 37 D N 2.701 122.657 120.400 -0.740 0.000 2.593 37 D HA 0.212 4.852 4.640 -0.000 0.000 0.251 37 D C 0.518 176.421 176.300 -0.662 0.000 1.140 37 D CA -0.089 53.618 54.000 -0.489 0.000 0.855 37 D CB 2.137 42.763 40.800 -0.290 0.000 1.267 37 D HN 0.514 nan 8.370 nan 0.000 0.532 38 S N 2.473 118.022 115.700 -0.253 0.000 2.442 38 S HA -0.149 4.321 4.470 -0.000 0.000 0.236 38 S C 0.937 175.493 174.600 -0.075 0.000 1.007 38 S CA 0.804 58.980 58.200 -0.041 0.000 0.965 38 S CB 0.080 63.438 63.200 0.263 0.000 0.773 38 S HN 0.404 nan 8.310 nan 0.000 0.504 39 D N 1.836 122.176 120.400 -0.099 0.000 2.354 39 D HA 0.430 5.070 4.640 -0.000 0.000 0.209 39 D C 0.882 177.121 176.300 -0.101 0.000 1.015 39 D CA 0.553 54.511 54.000 -0.070 0.000 0.867 39 D CB 0.076 40.848 40.800 -0.047 0.000 0.933 39 D HN 0.588 nan 8.370 nan 0.000 0.520 40 A N 0.266 122.986 122.820 -0.168 0.000 2.313 40 A HA 0.569 4.889 4.320 -0.000 0.000 0.261 40 A C 1.483 178.990 177.584 -0.128 0.000 1.090 40 A CA 0.297 52.239 52.037 -0.158 0.000 0.807 40 A CB 0.645 19.520 19.000 -0.209 0.000 1.055 40 A HN 0.114 nan 8.150 nan 0.000 0.492 41 A N 0.443 123.205 122.820 -0.097 0.000 1.897 41 A HA -0.000 4.320 4.320 -0.000 0.000 0.215 41 A C 2.434 179.983 177.584 -0.058 0.000 1.181 41 A CA 2.103 54.101 52.037 -0.065 0.000 0.620 41 A CB -1.268 17.700 19.000 -0.053 0.000 0.821 41 A HN 1.668 nan 8.150 nan 0.000 0.443 42 S N -1.452 114.203 115.700 -0.075 0.000 2.374 42 S HA -0.254 4.215 4.470 -0.000 0.000 0.227 42 S C 0.944 175.541 174.600 -0.006 0.000 1.037 42 S CA 1.461 59.631 58.200 -0.050 0.000 1.024 42 S CB -0.439 62.716 63.200 -0.074 0.000 0.861 42 S HN 0.571 nan 8.310 nan 0.000 0.456 43 Q N 0.209 119.992 119.800 -0.028 0.000 2.475 43 Q HA -0.134 4.206 4.340 -0.000 0.000 0.280 43 Q C -0.437 175.755 176.000 0.320 0.000 1.234 43 Q CA 1.010 56.883 55.803 0.117 0.000 0.873 43 Q CB -1.620 27.198 28.738 0.135 0.000 1.256 43 Q HN 0.769 nan 8.270 nan 0.000 0.475 44 R N -0.621 120.020 120.500 0.236 0.000 2.795 44 R HA 0.569 4.909 4.340 -0.000 0.000 0.275 44 R C -0.001 176.521 176.300 0.370 0.000 0.981 44 R CA -1.257 55.008 56.100 0.276 0.000 0.917 44 R CB 0.976 31.331 30.300 0.092 0.000 1.202 44 R HN 0.054 nan 8.270 nan 0.000 0.469 45 M N 1.877 121.688 119.600 0.352 0.000 2.238 45 M HA 0.068 4.548 4.480 -0.000 0.000 0.350 45 M C -0.707 175.655 176.300 0.104 0.000 1.321 45 M CA 1.127 56.623 55.300 0.326 0.000 1.097 45 M CB 0.322 33.133 32.600 0.351 0.000 1.713 45 M HN 0.390 nan 8.290 nan 0.000 0.455 46 E N 6.166 126.365 120.200 -0.002 0.000 2.256 46 E HA 0.514 4.864 4.350 -0.000 0.000 0.267 46 E C -2.524 173.935 176.600 -0.235 0.000 0.892 46 E CA -2.110 54.120 56.400 -0.282 0.000 0.775 46 E CB 1.479 31.053 29.700 -0.210 0.000 1.207 46 E HN 0.454 nan 8.360 nan 0.000 0.420 47 P HA 0.139 nan 4.420 nan 0.000 0.275 47 P C -0.263 176.945 177.300 -0.153 0.000 1.227 47 P CA -0.273 62.767 63.100 -0.101 0.000 0.781 47 P CB 0.937 32.565 31.700 -0.120 0.000 0.906 48 R N 0.641 121.043 120.500 -0.164 0.000 2.549 48 R HA 0.490 4.830 4.340 -0.000 0.000 0.361 48 R C 0.025 176.195 176.300 -0.216 0.000 0.969 48 R CA -0.256 55.732 56.100 -0.187 0.000 1.158 48 R CB 0.755 30.934 30.300 -0.201 0.000 1.456 48 R HN 0.539 nan 8.270 nan 0.000 0.540 49 A N 1.443 124.072 122.820 -0.319 0.000 2.475 49 A HA 0.614 4.933 4.320 -0.000 0.000 0.301 49 A C -2.123 175.165 177.584 -0.494 0.000 1.059 49 A CA -1.291 50.462 52.037 -0.474 0.000 0.710 49 A CB 1.968 20.451 19.000 -0.862 0.000 1.288 49 A HN -0.196 nan 8.150 nan 0.000 0.408 50 P HA -0.120 nan 4.420 nan 0.000 0.218 50 P C 1.185 178.440 177.300 -0.076 0.000 1.149 50 P CA 1.325 64.349 63.100 -0.127 0.000 0.817 50 P CB -0.139 31.558 31.700 -0.005 0.000 0.785 51 W N -1.027 120.293 121.300 0.034 0.000 3.077 51 W HA 0.192 4.852 4.660 -0.001 0.000 0.245 51 W C 0.902 177.447 176.519 0.043 0.000 1.316 51 W CA -0.254 57.108 57.345 0.029 0.000 1.537 51 W CB -0.978 28.484 29.460 0.003 0.000 1.131 51 W HN -0.116 nan 8.180 nan 0.000 0.695 52 I N 0.969 121.398 120.570 -0.235 0.000 4.181 52 I HA 0.075 4.245 4.170 -0.000 0.000 0.331 52 I C 2.070 178.294 176.117 0.178 0.000 1.312 52 I CA 0.374 61.620 61.300 -0.090 0.000 1.146 52 I CB -0.090 37.721 38.000 -0.315 0.000 1.074 52 I HN -0.189 nan 8.210 nan 0.000 0.402 53 E N 0.174 120.448 120.200 0.122 0.000 2.160 53 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 53 E C 0.932 177.691 176.600 0.266 0.000 0.991 53 E CA 0.824 57.333 56.400 0.181 0.000 0.810 53 E CB 0.070 29.792 29.700 0.037 0.000 0.742 53 E HN 0.442 nan 8.360 nan 0.000 0.466 54 Q N 0.537 120.461 119.800 0.207 0.000 2.220 54 Q HA 0.106 4.446 4.340 -0.000 0.000 0.205 54 Q C -0.279 175.830 176.000 0.181 0.000 0.865 54 Q CA 0.110 56.025 55.803 0.185 0.000 0.960 54 Q CB 0.582 29.394 28.738 0.124 0.000 1.097 54 Q HN 0.118 nan 8.270 nan 0.000 0.493 55 E N 0.569 120.868 120.200 0.165 0.000 2.418 55 E HA 0.250 4.600 4.350 -0.000 0.000 0.261 55 E C 0.358 177.036 176.600 0.129 0.000 1.070 55 E CA 0.200 56.588 56.400 -0.020 0.000 0.931 55 E CB 0.486 29.856 29.700 -0.550 0.000 0.954 55 E HN 0.284 nan 8.360 nan 0.000 0.439 56 G N 3.364 112.236 108.800 0.119 0.000 2.690 56 G HA2 0.035 3.995 3.960 -0.000 0.000 0.239 56 G HA3 0.035 3.995 3.960 -0.000 0.000 0.239 56 G C -1.620 173.457 174.900 0.295 0.000 1.233 56 G CA -0.800 44.417 45.100 0.195 0.000 0.847 56 G HN 0.539 nan 8.290 nan 0.000 0.588 57 P HA -0.080 nan 4.420 nan 0.000 0.220 57 P C 1.620 179.062 177.300 0.235 0.000 1.148 57 P CA 0.794 64.072 63.100 0.296 0.000 0.803 57 P CB 0.265 32.081 31.700 0.193 0.000 0.782 58 E N -0.793 119.514 120.200 0.178 0.000 2.051 58 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 58 E C 1.915 178.578 176.600 0.106 0.000 0.991 58 E CA 1.301 57.778 56.400 0.130 0.000 0.799 58 E CB -0.721 29.050 29.700 0.120 0.000 0.748 58 E HN 0.235 nan 8.360 nan 0.000 0.449 59 Y N -0.371 119.911 120.300 -0.031 0.000 2.097 59 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 59 Y C 2.132 177.917 175.900 -0.192 0.000 1.152 59 Y CA 2.423 60.409 58.100 -0.189 0.000 1.136 59 Y CB -0.782 37.471 38.460 -0.344 0.000 0.975 59 Y HN 0.061 nan 8.280 nan 0.000 0.498 60 W N 0.726 122.155 121.300 0.215 0.000 2.388 60 W HA -0.160 4.500 4.660 -0.001 0.000 0.294 60 W C 2.127 178.642 176.519 -0.007 0.000 1.212 60 W CA 0.880 58.287 57.345 0.104 0.000 1.271 60 W CB -0.305 29.253 29.460 0.164 0.000 1.126 60 W HN 0.075 nan 8.180 nan 0.000 0.535 61 D N -0.433 120.098 120.400 0.220 0.000 2.117 61 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 61 D C 2.362 178.671 176.300 0.016 0.000 0.987 61 D CA 1.796 55.862 54.000 0.111 0.000 0.829 61 D CB -1.130 39.725 40.800 0.092 0.000 0.961 61 D HN 0.201 nan 8.370 nan 0.000 0.460 62 G N 1.088 109.854 108.800 -0.057 0.000 2.433 62 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 62 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 62 G C 1.516 176.302 174.900 -0.190 0.000 1.186 62 G CA 0.544 45.562 45.100 -0.137 0.000 0.779 62 G HN 0.133 nan 8.290 nan 0.000 0.543 63 E N 0.475 120.500 120.200 -0.291 0.000 2.110 63 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 63 E C 2.759 179.288 176.600 -0.118 0.000 0.988 63 E CA 1.338 57.579 56.400 -0.266 0.000 0.804 63 E CB -0.862 28.633 29.700 -0.343 0.000 0.745 63 E HN 0.348 nan 8.360 nan 0.000 0.458 64 T N 1.211 115.755 114.554 -0.016 0.000 2.708 64 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 64 T C 1.939 176.588 174.700 -0.084 0.000 1.037 64 T CA 1.492 63.590 62.100 -0.004 0.000 1.146 64 T CB -0.127 68.794 68.868 0.089 0.000 0.865 64 T HN 0.186 nan 8.240 nan 0.000 0.435 65 R N 1.268 121.732 120.500 -0.060 0.000 2.097 65 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 65 R C 2.300 178.545 176.300 -0.091 0.000 1.135 65 R CA 1.796 57.857 56.100 -0.065 0.000 0.934 65 R CB -0.142 30.129 30.300 -0.047 0.000 0.846 65 R HN 0.315 nan 8.270 nan 0.000 0.431 66 K N -0.170 120.165 120.400 -0.108 0.000 2.057 66 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 66 K C 2.036 178.577 176.600 -0.098 0.000 1.049 66 K CA 1.408 57.646 56.287 -0.082 0.000 0.931 66 K CB -0.285 32.142 32.500 -0.122 0.000 0.714 66 K HN 0.093 nan 8.250 nan 0.000 0.440 67 V N 1.781 121.548 119.914 -0.245 0.000 2.626 67 V HA -0.241 3.879 4.120 -0.000 0.000 0.252 67 V C 1.793 177.686 176.094 -0.335 0.000 1.067 67 V CA 1.730 63.846 62.300 -0.308 0.000 1.081 67 V CB -0.204 31.403 31.823 -0.360 0.000 0.686 67 V HN 0.258 nan 8.190 nan 0.000 0.468 68 K N -0.200 119.997 120.400 -0.339 0.000 2.103 68 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 68 K C 2.248 178.739 176.600 -0.181 0.000 1.052 68 K CA 1.292 57.409 56.287 -0.284 0.000 0.945 68 K CB -0.355 32.048 32.500 -0.163 0.000 0.722 68 K HN 0.536 nan 8.250 nan 0.000 0.443 69 A N 0.945 123.704 122.820 -0.101 0.000 1.902 69 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 69 A C 1.683 179.218 177.584 -0.082 0.000 1.181 69 A CA 1.528 53.522 52.037 -0.072 0.000 0.623 69 A CB -0.721 18.256 19.000 -0.039 0.000 0.818 69 A HN 0.254 nan 8.150 nan 0.000 0.443 70 H N -0.475 118.469 119.070 -0.210 0.000 2.289 70 H HA -0.118 4.438 4.556 0.000 0.000 0.296 70 H C 2.666 177.768 175.328 -0.376 0.000 1.091 70 H CA 1.798 57.727 56.048 -0.199 0.000 1.274 70 H CB -0.426 29.238 29.762 -0.164 0.000 1.364 70 H HN 0.497 nan 8.280 nan 0.000 0.490 71 S N -0.343 114.937 115.700 -0.699 0.000 2.359 71 S HA -0.239 4.231 4.470 -0.000 0.000 0.223 71 S C 2.074 176.408 174.600 -0.443 0.000 1.039 71 S CA 1.544 59.019 58.200 -1.208 0.000 1.042 71 S CB -0.066 62.636 63.200 -0.831 0.000 0.915 71 S HN 0.382 nan 8.310 nan 0.000 0.439 72 Q N 0.323 119.979 119.800 -0.239 0.000 2.079 72 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 72 Q C 2.442 178.394 176.000 -0.081 0.000 0.974 72 Q CA 1.772 57.504 55.803 -0.119 0.000 0.840 72 Q CB -1.478 27.206 28.738 -0.090 0.000 0.898 72 Q HN 0.598 nan 8.270 nan 0.000 0.430 73 T N 0.487 114.987 114.554 -0.090 0.000 2.720 73 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 73 T C 1.574 176.235 174.700 -0.065 0.000 1.037 73 T CA 1.822 63.868 62.100 -0.091 0.000 1.144 73 T CB -0.314 68.470 68.868 -0.139 0.000 0.864 73 T HN 0.404 nan 8.240 nan 0.000 0.444 74 H N 0.368 119.383 119.070 -0.091 0.000 2.389 74 H HA 0.110 4.666 4.556 0.000 0.000 0.299 74 H C 2.510 177.844 175.328 0.010 0.000 1.081 74 H CA 1.330 57.385 56.048 0.013 0.000 1.345 74 H CB -0.086 29.716 29.762 0.066 0.000 1.393 74 H HN 0.150 nan 8.280 nan 0.000 0.520 75 R N 0.164 120.715 120.500 0.085 0.000 2.105 75 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 75 R C 1.878 178.185 176.300 0.011 0.000 1.135 75 R CA 1.318 57.448 56.100 0.050 0.000 0.967 75 R CB -0.232 30.076 30.300 0.014 0.000 0.861 75 R HN 0.161 nan 8.270 nan 0.000 0.442 76 V N 0.850 120.749 119.914 -0.025 0.000 2.323 76 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 76 V C 1.590 177.626 176.094 -0.097 0.000 1.041 76 V CA 1.900 64.163 62.300 -0.061 0.000 1.025 76 V CB -0.441 31.339 31.823 -0.072 0.000 0.656 76 V HN 0.339 nan 8.190 nan 0.000 0.451 77 D N 0.362 120.701 120.400 -0.101 0.000 2.158 77 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 77 D C 2.131 178.326 176.300 -0.174 0.000 0.995 77 D CA 1.297 55.198 54.000 -0.165 0.000 0.846 77 D CB -0.283 40.421 40.800 -0.161 0.000 0.941 77 D HN 0.336 nan 8.370 nan 0.000 0.456 78 L N 0.495 121.686 121.223 -0.052 0.000 2.012 78 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 78 L C 2.626 179.446 176.870 -0.083 0.000 1.073 78 L CA 1.569 56.407 54.840 -0.004 0.000 0.748 78 L CB -0.738 41.381 42.059 0.100 0.000 0.891 78 L HN 0.097 nan 8.230 nan 0.000 0.431 79 G N -1.034 107.711 108.800 -0.090 0.000 2.421 79 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 79 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 79 G C 1.563 176.331 174.900 -0.221 0.000 1.171 79 G CA 1.286 46.316 45.100 -0.115 0.000 0.775 79 G HN 0.293 nan 8.290 nan 0.000 0.543 80 T N 1.419 115.787 114.554 -0.310 0.000 2.684 80 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 80 T C 2.441 176.657 174.700 -0.807 0.000 1.036 80 T CA 1.097 62.871 62.100 -0.543 0.000 1.148 80 T CB -0.254 68.278 68.868 -0.560 0.000 0.863 80 T HN 0.137 nan 8.240 nan 0.000 0.436 81 L N 0.411 121.235 121.223 -0.664 0.000 2.083 81 L HA -0.037 4.302 4.340 -0.000 0.000 0.209 81 L C 2.895 179.572 176.870 -0.322 0.000 1.083 81 L CA 1.143 55.598 54.840 -0.640 0.000 0.752 81 L CB -0.448 41.027 42.059 -0.974 0.000 0.899 81 L HN 0.127 nan 8.230 nan 0.000 0.433 82 R N 0.178 120.531 120.500 -0.246 0.000 2.120 82 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 82 R C 2.129 178.388 176.300 -0.069 0.000 1.123 82 R CA 1.450 57.481 56.100 -0.115 0.000 0.975 82 R CB -0.346 29.896 30.300 -0.097 0.000 0.866 82 R HN 0.442 nan 8.270 nan 0.000 0.446 83 G N -0.460 108.246 108.800 -0.157 0.000 2.394 83 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.214 83 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.214 83 G C 0.974 175.859 174.900 -0.024 0.000 1.176 83 G CA 0.235 45.272 45.100 -0.105 0.000 0.786 83 G HN 0.254 nan 8.290 nan 0.000 0.533 84 Y N 0.159 120.345 120.300 -0.190 0.000 2.193 84 Y HA -0.106 4.444 4.550 -0.000 0.000 0.285 84 Y C 2.042 177.717 175.900 -0.375 0.000 1.166 84 Y CA 0.329 58.226 58.100 -0.339 0.000 1.181 84 Y CB -0.758 37.381 38.460 -0.535 0.000 0.976 84 Y HN 0.330 nan 8.280 nan 0.000 0.520 85 Y N -0.499 119.868 120.300 0.111 0.000 2.485 85 Y HA 0.162 4.711 4.550 -0.000 0.000 0.260 85 Y C 0.389 176.327 175.900 0.063 0.000 1.173 85 Y CA -0.569 57.587 58.100 0.094 0.000 1.252 85 Y CB -0.929 37.609 38.460 0.130 0.000 1.123 85 Y HN 0.142 nan 8.280 nan 0.000 0.524 86 N N 1.036 119.817 118.700 0.135 0.000 2.714 86 N HA -0.243 4.496 4.740 -0.000 0.000 0.252 86 N C -0.596 174.977 175.510 0.104 0.000 1.014 86 N CA 0.238 53.343 53.050 0.092 0.000 0.735 86 N CB -0.822 37.711 38.487 0.077 0.000 0.924 86 N HN 0.515 nan 8.380 nan 0.000 0.540 87 Q N -0.033 119.829 119.800 0.104 0.000 2.205 87 Q HA 0.468 4.808 4.340 -0.000 0.000 0.249 87 Q C 0.275 176.328 176.000 0.088 0.000 0.948 87 Q CA -0.623 55.243 55.803 0.105 0.000 0.895 87 Q CB 1.452 30.234 28.738 0.074 0.000 1.249 87 Q HN 0.249 nan 8.270 nan 0.000 0.458 88 S N 0.064 115.833 115.700 0.116 0.000 2.580 88 S HA -0.082 4.388 4.470 -0.000 0.000 0.266 88 S C 0.693 175.359 174.600 0.110 0.000 1.354 88 S CA 0.078 58.337 58.200 0.099 0.000 1.008 88 S CB 0.643 63.899 63.200 0.094 0.000 0.898 88 S HN 0.737 nan 8.310 nan 0.000 0.555 89 E N 1.271 121.519 120.200 0.080 0.000 2.474 89 E HA 0.247 4.597 4.350 -0.000 0.000 0.195 89 E C 1.298 177.948 176.600 0.082 0.000 1.039 89 E CA 0.415 56.860 56.400 0.076 0.000 0.881 89 E CB -0.112 29.615 29.700 0.046 0.000 0.970 89 E HN 0.692 nan 8.360 nan 0.000 0.486 90 A N 0.347 123.214 122.820 0.077 0.000 2.195 90 A HA 0.288 4.608 4.320 -0.000 0.000 0.210 90 A C 1.169 178.787 177.584 0.056 0.000 1.165 90 A CA 0.385 52.457 52.037 0.057 0.000 0.806 90 A CB 0.205 19.229 19.000 0.039 0.000 0.847 90 A HN 0.208 nan 8.150 nan 0.000 0.482 91 G N -0.141 108.716 108.800 0.095 0.000 2.372 91 G HA2 0.415 4.375 3.960 -0.000 0.000 0.283 91 G HA3 0.415 4.375 3.960 -0.000 0.000 0.283 91 G C -0.080 174.816 174.900 -0.006 0.000 1.177 91 G CA 0.117 45.232 45.100 0.025 0.000 0.842 91 G HN 0.180 nan 8.290 nan 0.000 0.503 92 S N 1.104 116.713 115.700 -0.152 0.000 2.523 92 S HA 0.481 4.951 4.470 -0.000 0.000 0.275 92 S C -0.302 174.082 174.600 -0.360 0.000 1.281 92 S CA -0.458 57.671 58.200 -0.118 0.000 1.050 92 S CB 0.180 63.332 63.200 -0.080 0.000 0.937 92 S HN 0.644 nan 8.310 nan 0.000 0.492 93 H N 0.952 120.030 119.070 0.014 0.000 2.907 93 H HA 0.571 5.127 4.556 -0.000 0.000 0.361 93 H C -0.624 174.709 175.328 0.009 0.000 1.194 93 H CA -0.616 55.409 56.048 -0.039 0.000 1.152 93 H CB 1.967 31.730 29.762 0.001 0.000 1.867 93 H HN 0.514 nan 8.280 nan 0.000 0.561 94 T N 1.412 116.008 114.554 0.071 0.000 2.848 94 T HA 0.476 4.826 4.350 -0.000 0.000 0.285 94 T C -0.888 173.945 174.700 0.222 0.000 0.995 94 T CA -0.721 61.449 62.100 0.118 0.000 0.970 94 T CB 1.182 70.077 68.868 0.045 0.000 0.976 94 T HN 0.216 nan 8.240 nan 0.000 0.441 95 V N 3.743 123.854 119.914 0.329 0.000 2.448 95 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 95 V C -0.373 175.958 176.094 0.396 0.000 1.025 95 V CA -0.776 61.775 62.300 0.419 0.000 0.859 95 V CB 1.690 33.785 31.823 0.453 0.000 0.988 95 V HN 0.834 nan 8.190 nan 0.000 0.431 96 Q N 3.550 123.568 119.800 0.362 0.000 2.377 96 Q HA 0.713 5.053 4.340 -0.000 0.000 0.271 96 Q C -0.728 175.415 176.000 0.239 0.000 1.077 96 Q CA -0.767 55.219 55.803 0.306 0.000 0.820 96 Q CB 3.192 32.064 28.738 0.224 0.000 1.347 96 Q HN 0.642 nan 8.270 nan 0.000 0.444 97 R N 2.227 122.857 120.500 0.215 0.000 2.621 97 R HA 0.580 4.920 4.340 -0.000 0.000 0.284 97 R C -1.715 174.719 176.300 0.223 0.000 0.998 97 R CA -0.573 55.500 56.100 -0.045 0.000 0.895 97 R CB 1.669 31.823 30.300 -0.242 0.000 1.195 97 R HN 0.615 nan 8.270 nan 0.000 0.450 98 M N 5.212 124.886 119.600 0.122 0.000 2.386 98 M HA 0.366 4.846 4.480 -0.000 0.000 0.293 98 M C -2.091 174.328 176.300 0.197 0.000 1.120 98 M CA -0.625 54.738 55.300 0.106 0.000 0.909 98 M CB 1.832 34.502 32.600 0.116 0.000 1.661 98 M HN 0.727 nan 8.290 nan 0.000 0.452 99 Y N 1.615 122.047 120.300 0.220 0.000 2.625 99 Y HA 0.937 5.487 4.550 -0.000 0.000 0.338 99 Y C -0.504 175.617 175.900 0.368 0.000 1.123 99 Y CA -0.389 57.925 58.100 0.357 0.000 1.046 99 Y CB 1.089 39.856 38.460 0.513 0.000 1.299 99 Y HN 0.999 nan 8.280 nan 0.000 0.464 100 G N -0.613 108.626 108.800 0.731 0.000 2.345 100 G HA2 0.467 4.427 3.960 -0.000 0.000 0.285 100 G HA3 0.467 4.427 3.960 -0.000 0.000 0.285 100 G C -1.618 173.605 174.900 0.538 0.000 1.297 100 G CA -0.431 45.015 45.100 0.576 0.000 0.875 100 G HN 1.767 nan 8.290 nan 0.000 0.506 101 c N -0.990 117.855 118.600 0.409 0.000 3.086 101 c HA 0.876 5.446 4.570 -0.000 0.000 0.311 101 c C -1.406 172.824 174.090 0.233 0.000 1.260 101 c CA -1.256 55.286 56.329 0.355 0.000 1.426 101 c CB 1.675 44.389 42.510 0.341 0.000 1.826 101 c HN 0.777 nan 8.230 nan 0.000 0.474 102 D N 1.296 121.771 120.400 0.124 0.000 2.248 102 D HA 0.642 5.282 4.640 -0.000 0.000 0.246 102 D C -0.089 176.170 176.300 -0.069 0.000 1.027 102 D CA -0.076 53.950 54.000 0.042 0.000 0.853 102 D CB 2.148 42.977 40.800 0.049 0.000 1.243 102 D HN 0.927 nan 8.370 nan 0.000 0.462 103 V N -1.370 118.540 119.914 -0.006 0.000 2.815 103 V HA 0.927 5.047 4.120 -0.000 0.000 0.314 103 V C 0.668 176.792 176.094 0.051 0.000 1.064 103 V CA -0.798 61.511 62.300 0.015 0.000 0.952 103 V CB 1.490 33.353 31.823 0.066 0.000 1.020 103 V HN 0.497 nan 8.190 nan 0.000 0.439 104 G N 1.367 110.211 108.800 0.074 0.000 2.611 104 G HA2 0.347 4.307 3.960 -0.000 0.000 0.273 104 G HA3 0.347 4.307 3.960 -0.000 0.000 0.273 104 G C 0.809 175.825 174.900 0.192 0.000 1.305 104 G CA 0.132 45.282 45.100 0.084 0.000 1.010 104 G HN 1.020 nan 8.290 nan 0.000 0.509 105 S N -0.034 115.746 115.700 0.133 0.000 2.469 105 S HA -0.106 4.363 4.470 -0.000 0.000 0.238 105 S C 1.413 176.125 174.600 0.188 0.000 0.998 105 S CA 1.637 59.934 58.200 0.163 0.000 0.957 105 S CB -0.154 63.083 63.200 0.060 0.000 0.764 105 S HN 0.741 nan 8.310 nan 0.000 0.514 106 D N -2.068 118.421 120.400 0.149 0.000 2.398 106 D HA 0.074 4.714 4.640 -0.000 0.000 0.210 106 D C -0.216 176.188 176.300 0.173 0.000 1.094 106 D CA -0.326 53.685 54.000 0.017 0.000 0.839 106 D CB -0.270 40.527 40.800 -0.005 0.000 0.963 106 D HN 0.317 nan 8.370 nan 0.000 0.506 107 W N 1.286 122.612 121.300 0.043 0.000 2.248 107 W HA -0.221 4.439 4.660 -0.001 0.000 0.283 107 W C -0.191 176.352 176.519 0.041 0.000 1.116 107 W CA -0.568 56.805 57.345 0.046 0.000 0.508 107 W CB -2.496 26.974 29.460 0.016 0.000 2.155 107 W HN 0.209 nan 8.180 nan 0.000 1.207 108 R N 0.253 120.896 120.500 0.238 0.000 2.500 108 R HA 0.559 4.899 4.340 -0.000 0.000 0.277 108 R C 0.344 176.742 176.300 0.164 0.000 1.026 108 R CA -0.992 55.216 56.100 0.179 0.000 1.058 108 R CB 0.626 31.006 30.300 0.133 0.000 1.078 108 R HN -0.076 nan 8.270 nan 0.000 0.509 109 F N 2.145 122.127 119.950 0.054 0.000 2.623 109 F HA -0.101 4.426 4.527 -0.000 0.000 0.386 109 F C 0.313 176.134 175.800 0.034 0.000 1.068 109 F CA 0.227 58.249 58.000 0.037 0.000 1.265 109 F CB 0.575 39.585 39.000 0.017 0.000 1.026 109 F HN 0.594 nan 8.300 nan 0.000 0.568 110 L N 5.506 126.194 121.223 -0.891 0.000 2.614 110 L HA 0.429 4.769 4.340 -0.000 0.000 0.185 110 L C 0.004 176.325 176.870 -0.915 0.000 1.098 110 L CA 0.635 55.094 54.840 -0.635 0.000 0.852 110 L CB -0.006 41.877 42.059 -0.293 0.000 1.213 110 L HN 0.637 nan 8.230 nan 0.000 0.491 111 R N -1.515 118.399 120.500 -0.978 0.000 2.774 111 R HA 0.688 5.028 4.340 -0.000 0.000 0.272 111 R C -0.991 175.058 176.300 -0.419 0.000 1.000 111 R CA -0.496 55.218 56.100 -0.644 0.000 0.906 111 R CB 1.450 31.520 30.300 -0.383 0.000 1.227 111 R HN 0.161 nan 8.270 nan 0.000 0.468 112 G N 0.911 109.611 108.800 -0.166 0.000 2.571 112 G HA2 0.655 4.615 3.960 -0.000 0.000 0.304 112 G HA3 0.655 4.615 3.960 -0.000 0.000 0.304 112 G C -1.716 173.064 174.900 -0.200 0.000 1.314 112 G CA -0.387 44.778 45.100 0.108 0.000 0.975 112 G HN 0.350 nan 8.290 nan 0.000 0.485 113 Y N -0.419 120.054 120.300 0.288 0.000 2.512 113 Y HA 0.677 5.227 4.550 -0.000 0.000 0.348 113 Y C -0.260 175.897 175.900 0.427 0.000 0.990 113 Y CA -0.929 57.344 58.100 0.289 0.000 1.033 113 Y CB 2.973 41.571 38.460 0.231 0.000 1.259 113 Y HN 0.811 nan 8.280 nan 0.000 0.461 114 H N 2.016 121.357 119.070 0.452 0.000 3.235 114 H HA 0.424 4.980 4.556 -0.000 0.000 0.324 114 H C -1.689 173.948 175.328 0.515 0.000 1.059 114 H CA -0.497 55.837 56.048 0.477 0.000 1.497 114 H CB 0.905 30.908 29.762 0.402 0.000 1.986 114 H HN 0.702 nan 8.280 nan 0.000 0.444 115 Q N 3.642 123.557 119.800 0.193 0.000 2.482 115 Q HA 0.364 4.704 4.340 -0.000 0.000 0.286 115 Q C -1.777 174.362 176.000 0.231 0.000 1.007 115 Q CA -1.126 54.886 55.803 0.348 0.000 0.801 115 Q CB 2.313 31.264 28.738 0.356 0.000 1.455 115 Q HN 0.427 nan 8.270 nan 0.000 0.398 116 Y N -0.283 120.206 120.300 0.315 0.000 2.562 116 Y HA 0.842 5.393 4.550 0.000 0.000 0.343 116 Y C -0.493 175.602 175.900 0.324 0.000 1.025 116 Y CA -0.445 57.844 58.100 0.316 0.000 1.082 116 Y CB 2.785 41.454 38.460 0.347 0.000 1.264 116 Y HN 0.908 nan 8.280 nan 0.000 0.478 117 A N 1.401 124.498 122.820 0.462 0.000 2.498 117 A HA 0.686 5.006 4.320 -0.000 0.000 0.298 117 A C -2.509 175.313 177.584 0.396 0.000 1.075 117 A CA -0.630 51.638 52.037 0.386 0.000 0.714 117 A CB 1.237 20.395 19.000 0.263 0.000 1.299 117 A HN 0.610 nan 8.150 nan 0.000 0.407 118 Y N 1.235 121.643 120.300 0.180 0.000 2.338 118 Y HA 0.427 4.977 4.550 -0.000 0.000 0.333 118 Y C -0.241 175.697 175.900 0.063 0.000 0.968 118 Y CA -0.973 57.177 58.100 0.084 0.000 1.123 118 Y CB 1.169 39.619 38.460 -0.016 0.000 1.165 118 Y HN 0.881 nan 8.280 nan 0.000 0.452 119 D N 4.694 124.873 120.400 -0.367 0.000 2.701 119 D HA -0.196 4.444 4.640 -0.000 0.000 0.235 119 D C 1.185 177.421 176.300 -0.107 0.000 1.155 119 D CA 1.986 55.806 54.000 -0.300 0.000 0.649 119 D CB -1.063 39.465 40.800 -0.453 0.000 1.050 119 D HN 1.257 nan 8.370 nan 0.000 0.425 120 G N -0.377 108.416 108.800 -0.012 0.000 2.199 120 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.254 120 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.254 120 G C 0.252 175.187 174.900 0.059 0.000 0.982 120 G CA 0.911 46.025 45.100 0.023 0.000 0.632 120 G HN 0.761 nan 8.290 nan 0.000 0.529 121 K N 0.469 120.920 120.400 0.086 0.000 2.259 121 K HA 0.643 4.963 4.320 -0.000 0.000 0.249 121 K C -0.820 175.899 176.600 0.198 0.000 0.942 121 K CA -0.987 55.372 56.287 0.120 0.000 0.816 121 K CB 1.709 34.265 32.500 0.093 0.000 1.155 121 K HN -0.107 nan 8.250 nan 0.000 0.428 122 D N 1.839 122.352 120.400 0.187 0.000 2.658 122 D HA -0.118 4.522 4.640 -0.000 0.000 0.230 122 D C -0.317 176.157 176.300 0.290 0.000 1.118 122 D CA 0.705 54.842 54.000 0.229 0.000 0.848 122 D CB 0.258 41.160 40.800 0.171 0.000 1.160 122 D HN 0.629 nan 8.370 nan 0.000 0.497 123 Y N 3.238 123.663 120.300 0.208 0.000 2.687 123 Y HA 0.351 4.901 4.550 -0.000 0.000 0.246 123 Y C 0.322 176.293 175.900 0.118 0.000 1.061 123 Y CA 0.088 58.295 58.100 0.178 0.000 1.400 123 Y CB 0.499 39.085 38.460 0.209 0.000 1.325 123 Y HN 0.417 nan 8.280 nan 0.000 0.498 124 I N 0.944 121.640 120.570 0.211 0.000 2.730 124 I HA 0.693 4.862 4.170 -0.000 0.000 0.298 124 I C -1.688 174.687 176.117 0.430 0.000 1.089 124 I CA -1.074 60.298 61.300 0.121 0.000 1.041 124 I CB 2.036 39.952 38.000 -0.139 0.000 1.235 124 I HN 0.244 nan 8.210 nan 0.000 0.423 125 A N 6.445 129.556 122.820 0.485 0.000 2.427 125 A HA 0.581 4.901 4.320 -0.000 0.000 0.298 125 A C -1.607 176.311 177.584 0.557 0.000 1.036 125 A CA -0.527 51.831 52.037 0.536 0.000 0.701 125 A CB 1.510 20.717 19.000 0.346 0.000 1.250 125 A HN 0.646 nan 8.150 nan 0.000 0.412 126 L N 2.260 123.755 121.223 0.454 0.000 2.410 126 L HA 0.283 4.623 4.340 -0.000 0.000 0.273 126 L C 0.531 177.375 176.870 -0.044 0.000 1.144 126 L CA 0.540 55.290 54.840 -0.150 0.000 0.863 126 L CB -0.003 41.915 42.059 -0.235 0.000 1.140 126 L HN 0.697 nan 8.230 nan 0.000 0.463 127 K N 3.421 123.739 120.400 -0.136 0.000 2.149 127 K HA 0.007 4.327 4.320 -0.000 0.000 0.245 127 K C 0.852 177.405 176.600 -0.078 0.000 1.024 127 K CA -0.062 56.191 56.287 -0.056 0.000 0.899 127 K CB 0.557 33.025 32.500 -0.053 0.000 1.038 127 K HN 0.728 nan 8.250 nan 0.000 0.496 128 E N 1.181 121.351 120.200 -0.051 0.000 2.153 128 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 128 E C 0.884 177.458 176.600 -0.044 0.000 0.988 128 E CA 1.818 58.179 56.400 -0.065 0.000 0.811 128 E CB 0.063 29.733 29.700 -0.051 0.000 0.746 128 E HN 0.581 nan 8.360 nan 0.000 0.466 129 D N 0.149 120.522 120.400 -0.046 0.000 2.378 129 D HA -0.169 4.471 4.640 -0.000 0.000 0.222 129 D C 0.895 177.158 176.300 -0.061 0.000 0.980 129 D CA 0.426 54.404 54.000 -0.037 0.000 0.907 129 D CB -0.447 40.332 40.800 -0.035 0.000 0.899 129 D HN 0.360 nan 8.370 nan 0.000 0.527 130 L N -1.484 119.677 121.223 -0.104 0.000 3.717 130 L HA -0.300 4.040 4.340 -0.000 0.000 0.414 130 L C 0.849 177.613 176.870 -0.177 0.000 1.228 130 L CA 0.477 55.229 54.840 -0.147 0.000 0.918 130 L CB -1.678 40.334 42.059 -0.078 0.000 1.865 130 L HN 0.226 nan 8.230 nan 0.000 0.922 131 R N -1.668 118.710 120.500 -0.203 0.000 2.637 131 R HA 0.182 4.522 4.340 -0.000 0.000 0.262 131 R C 0.576 176.763 176.300 -0.188 0.000 0.959 131 R CA 0.701 56.712 56.100 -0.148 0.000 1.061 131 R CB 0.994 31.258 30.300 -0.061 0.000 1.610 131 R HN 0.458 nan 8.270 nan 0.000 0.548 132 S N -0.930 114.601 115.700 -0.282 0.000 2.709 132 S HA 0.640 5.110 4.470 -0.000 0.000 0.302 132 S C -1.283 173.074 174.600 -0.406 0.000 1.127 132 S CA -0.842 57.233 58.200 -0.208 0.000 0.905 132 S CB 1.489 64.662 63.200 -0.044 0.000 1.151 132 S HN 0.185 nan 8.310 nan 0.000 0.510 133 W N 0.011 121.350 121.300 0.066 0.000 2.819 133 W HA 0.554 5.213 4.660 -0.000 0.000 0.337 133 W C -0.695 175.839 176.519 0.025 0.000 1.077 133 W CA -0.575 56.812 57.345 0.070 0.000 1.226 133 W CB 2.100 31.595 29.460 0.058 0.000 1.419 133 W HN 0.550 nan 8.180 nan 0.000 0.502 134 T N 2.768 117.487 114.554 0.274 0.000 2.743 134 T HA 0.604 4.954 4.350 -0.000 0.000 0.292 134 T C -0.181 174.575 174.700 0.092 0.000 0.972 134 T CA -0.353 61.836 62.100 0.148 0.000 0.967 134 T CB 0.532 69.479 68.868 0.132 0.000 0.926 134 T HN 0.468 nan 8.240 nan 0.000 0.459 135 A N 2.398 125.212 122.820 -0.009 0.000 2.288 135 A HA 0.766 5.086 4.320 -0.000 0.000 0.320 135 A C 1.291 178.805 177.584 -0.117 0.000 1.217 135 A CA -0.587 51.364 52.037 -0.144 0.000 0.840 135 A CB 0.619 19.470 19.000 -0.248 0.000 1.179 135 A HN 0.910 nan 8.150 nan 0.000 0.504 136 A N 2.454 125.194 122.820 -0.134 0.000 1.858 136 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 136 A C 0.889 178.444 177.584 -0.047 0.000 1.190 136 A CA 2.074 54.084 52.037 -0.046 0.000 0.617 136 A CB -0.391 18.618 19.000 0.014 0.000 0.827 136 A HN 0.890 nan 8.150 nan 0.000 0.443 137 D N -4.067 116.275 120.400 -0.097 0.000 2.904 137 D HA 0.353 4.993 4.640 -0.000 0.000 0.290 137 D C 0.723 176.938 176.300 -0.141 0.000 1.180 137 D CA -0.680 53.284 54.000 -0.059 0.000 1.065 137 D CB -0.225 40.604 40.800 0.049 0.000 1.386 137 D HN -0.102 nan 8.370 nan 0.000 0.599 138 M N -0.112 119.419 119.600 -0.116 0.000 2.175 138 M HA 0.058 4.538 4.480 -0.000 0.000 0.264 138 M C 1.961 178.084 176.300 -0.295 0.000 1.063 138 M CA 1.507 56.705 55.300 -0.171 0.000 1.119 138 M CB -1.328 31.198 32.600 -0.122 0.000 1.377 138 M HN 0.657 nan 8.290 nan 0.000 0.415 139 A N 0.175 122.800 122.820 -0.325 0.000 1.877 139 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 139 A C 2.375 179.634 177.584 -0.541 0.000 1.186 139 A CA 2.048 53.775 52.037 -0.517 0.000 0.620 139 A CB -0.883 17.782 19.000 -0.559 0.000 0.822 139 A HN 0.467 nan 8.150 nan 0.000 0.443 140 A N -1.025 121.447 122.820 -0.580 0.000 2.015 140 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 140 A C 2.050 179.212 177.584 -0.703 0.000 1.163 140 A CA 1.488 52.933 52.037 -0.987 0.000 0.646 140 A CB -0.445 17.889 19.000 -1.109 0.000 0.806 140 A HN 0.653 nan 8.150 nan 0.000 0.448 141 Q N -0.966 118.511 119.800 -0.538 0.000 2.230 141 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 141 Q C 1.970 177.544 176.000 -0.710 0.000 0.963 141 Q CA 1.633 57.092 55.803 -0.574 0.000 0.866 141 Q CB -0.186 28.323 28.738 -0.382 0.000 0.931 141 Q HN 0.668 nan 8.270 nan 0.000 0.452 142 T N 0.028 114.264 114.554 -0.531 0.000 2.737 142 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 142 T C 1.874 176.302 174.700 -0.454 0.000 1.038 142 T CA 1.672 63.519 62.100 -0.422 0.000 1.144 142 T CB -0.327 68.205 68.868 -0.561 0.000 0.866 142 T HN 0.300 nan 8.240 nan 0.000 0.434 143 T N 1.651 115.858 114.554 -0.578 0.000 2.788 143 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 143 T C 1.943 176.074 174.700 -0.949 0.000 1.044 143 T CA 1.165 62.822 62.100 -0.739 0.000 1.139 143 T CB -0.152 68.224 68.868 -0.820 0.000 0.867 143 T HN 0.400 nan 8.240 nan 0.000 0.454 144 K N 0.223 120.126 120.400 -0.829 0.000 2.032 144 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 144 K C 2.229 178.554 176.600 -0.458 0.000 1.048 144 K CA 1.498 57.355 56.287 -0.717 0.000 0.927 144 K CB -0.130 32.013 32.500 -0.595 0.000 0.712 144 K HN 0.423 nan 8.250 nan 0.000 0.441 145 H N 0.495 119.413 119.070 -0.253 0.000 2.353 145 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 145 H C 2.065 177.320 175.328 -0.122 0.000 1.090 145 H CA 1.417 57.376 56.048 -0.150 0.000 1.327 145 H CB -0.207 29.473 29.762 -0.136 0.000 1.383 145 H HN 0.257 nan 8.280 nan 0.000 0.508 146 K N 0.148 120.521 120.400 -0.046 0.000 2.044 146 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 146 K C 1.869 178.557 176.600 0.146 0.000 1.049 146 K CA 1.714 58.008 56.287 0.013 0.000 0.927 146 K CB -0.057 32.419 32.500 -0.041 0.000 0.713 146 K HN 0.187 nan 8.250 nan 0.000 0.443 147 W N 1.256 122.408 121.300 -0.247 0.000 2.576 147 W HA 0.045 4.705 4.660 -0.000 0.000 0.270 147 W C 1.761 178.196 176.519 -0.140 0.000 1.255 147 W CA 0.343 57.523 57.345 -0.275 0.000 1.314 147 W CB -0.437 28.659 29.460 -0.608 0.000 1.101 147 W HN 0.244 nan 8.180 nan 0.000 0.595 148 E N 0.230 120.491 120.200 0.102 0.000 2.072 148 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 148 E C 2.341 178.872 176.600 -0.115 0.000 0.985 148 E CA 1.470 57.925 56.400 0.092 0.000 0.801 148 E CB -0.433 29.337 29.700 0.117 0.000 0.750 148 E HN 0.093 nan 8.360 nan 0.000 0.452 149 A N 1.207 123.976 122.820 -0.084 0.000 1.972 149 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 149 A C 2.183 179.642 177.584 -0.210 0.000 1.169 149 A CA 1.561 53.508 52.037 -0.150 0.000 0.635 149 A CB -0.290 18.684 19.000 -0.044 0.000 0.810 149 A HN 0.256 nan 8.150 nan 0.000 0.446 150 A N -1.847 120.913 122.820 -0.099 0.000 2.345 150 A HA 0.308 4.628 4.320 -0.000 0.000 0.225 150 A C 0.459 178.087 177.584 0.073 0.000 1.243 150 A CA 0.162 52.198 52.037 -0.000 0.000 0.875 150 A CB -0.547 18.459 19.000 0.010 0.000 0.929 150 A HN 0.590 nan 8.150 nan 0.000 0.502 151 H N -1.354 117.760 119.070 0.074 0.000 2.692 151 H HA -0.140 4.416 4.556 -0.000 0.000 0.316 151 H C 1.154 176.519 175.328 0.062 0.000 1.176 151 H CA 0.577 56.674 56.048 0.081 0.000 1.142 151 H CB -2.006 27.781 29.762 0.041 0.000 1.475 151 H HN 0.298 nan 8.280 nan 0.000 0.423 152 V N -0.041 119.955 119.914 0.137 0.000 2.407 152 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 152 V C 2.644 178.828 176.094 0.149 0.000 1.055 152 V CA 2.072 64.395 62.300 0.038 0.000 1.049 152 V CB -0.567 31.150 31.823 -0.177 0.000 0.662 152 V HN 0.725 nan 8.190 nan 0.000 0.455 153 A N -0.182 122.837 122.820 0.332 0.000 1.902 153 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 153 A C 2.118 179.718 177.584 0.027 0.000 1.181 153 A CA 1.967 54.084 52.037 0.134 0.000 0.623 153 A CB -0.496 18.516 19.000 0.020 0.000 0.818 153 A HN 0.528 nan 8.150 nan 0.000 0.443 154 E N 0.085 120.327 120.200 0.071 0.000 2.058 154 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 154 E C 2.275 178.873 176.600 -0.005 0.000 0.997 154 E CA 1.904 58.322 56.400 0.030 0.000 0.801 154 E CB -0.306 29.426 29.700 0.053 0.000 0.746 154 E HN 0.785 nan 8.360 nan 0.000 0.450 155 Q N -0.201 119.595 119.800 -0.007 0.000 2.046 155 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 155 Q C 2.348 178.322 176.000 -0.042 0.000 0.975 155 Q CA 1.034 56.816 55.803 -0.035 0.000 0.836 155 Q CB -0.174 28.525 28.738 -0.065 0.000 0.896 155 Q HN 0.269 nan 8.270 nan 0.000 0.428 156 L N 0.391 121.567 121.223 -0.078 0.000 2.083 156 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 156 L C 2.705 179.579 176.870 0.006 0.000 1.083 156 L CA 1.150 55.939 54.840 -0.085 0.000 0.752 156 L CB -0.344 41.591 42.059 -0.208 0.000 0.899 156 L HN 0.203 nan 8.230 nan 0.000 0.433 157 R N 0.179 120.656 120.500 -0.040 0.000 2.083 157 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 157 R C 2.333 178.582 176.300 -0.084 0.000 1.137 157 R CA 1.565 57.622 56.100 -0.072 0.000 0.951 157 R CB -0.279 29.969 30.300 -0.087 0.000 0.851 157 R HN 0.348 nan 8.270 nan 0.000 0.434 158 A N 0.135 122.930 122.820 -0.042 0.000 1.908 158 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 158 A C 2.045 179.630 177.584 0.001 0.000 1.181 158 A CA 1.561 53.578 52.037 -0.034 0.000 0.627 158 A CB -0.954 18.041 19.000 -0.009 0.000 0.818 158 A HN 0.667 nan 8.150 nan 0.000 0.445 159 Y N 0.483 120.746 120.300 -0.062 0.000 2.145 159 Y HA -0.132 4.418 4.550 -0.000 0.000 0.286 159 Y C 1.894 177.806 175.900 0.020 0.000 1.145 159 Y CA 1.919 60.008 58.100 -0.019 0.000 1.148 159 Y CB -0.357 38.075 38.460 -0.047 0.000 0.981 159 Y HN 0.192 nan 8.280 nan 0.000 0.507 160 L N 0.068 121.250 121.223 -0.068 0.000 2.191 160 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 160 L C 2.057 178.801 176.870 -0.210 0.000 1.103 160 L CA 1.633 56.421 54.840 -0.086 0.000 0.769 160 L CB -0.384 41.749 42.059 0.124 0.000 0.908 160 L HN 0.306 nan 8.230 nan 0.000 0.438 161 E N -0.843 119.128 120.200 -0.380 0.000 2.415 161 E HA 0.043 4.393 4.350 -0.000 0.000 0.197 161 E C 1.627 178.085 176.600 -0.236 0.000 1.007 161 E CA 0.399 56.461 56.400 -0.564 0.000 0.890 161 E CB 0.412 29.715 29.700 -0.661 0.000 0.891 161 E HN 0.494 nan 8.360 nan 0.000 0.496 162 G N 0.491 109.195 108.800 -0.161 0.000 2.601 162 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 162 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 162 G C 1.305 176.184 174.900 -0.036 0.000 2.067 162 G CA 0.637 45.694 45.100 -0.070 0.000 0.774 162 G HN 0.162 nan 8.290 nan 0.000 0.729 163 T N -0.445 114.107 114.554 -0.003 0.000 2.699 163 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 163 T C 2.366 177.105 174.700 0.065 0.000 1.036 163 T CA 2.448 64.631 62.100 0.138 0.000 1.147 163 T CB -0.912 68.090 68.868 0.224 0.000 0.862 163 T HN 0.365 nan 8.240 nan 0.000 0.446 164 c N 0.542 118.936 118.600 -0.342 0.000 2.393 164 c HA -0.045 4.525 4.570 -0.000 0.000 0.276 164 c C 2.740 176.855 174.090 0.042 0.000 1.215 164 c CA 1.189 57.380 56.329 -0.229 0.000 1.743 164 c CB -1.368 40.880 42.510 -0.436 0.000 2.044 164 c HN 0.518 nan 8.230 nan 0.000 0.464 165 V N 0.835 120.770 119.914 0.035 0.000 2.307 165 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 165 V C 2.503 178.606 176.094 0.015 0.000 1.045 165 V CA 2.384 64.730 62.300 0.075 0.000 1.024 165 V CB -1.001 30.899 31.823 0.129 0.000 0.651 165 V HN 0.679 nan 8.190 nan 0.000 0.449 166 E N -0.856 119.350 120.200 0.009 0.000 2.065 166 E HA -0.306 4.044 4.350 -0.000 0.000 0.201 166 E C 2.007 178.457 176.600 -0.251 0.000 1.016 166 E CA 2.502 58.847 56.400 -0.092 0.000 0.818 166 E CB -0.232 29.440 29.700 -0.046 0.000 0.749 166 E HN 0.708 nan 8.360 nan 0.000 0.453 167 W N 0.184 121.371 121.300 -0.189 0.000 2.476 167 W HA 0.001 4.661 4.660 -0.001 0.000 0.281 167 W C 2.129 178.270 176.519 -0.631 0.000 1.230 167 W CA 0.149 57.239 57.345 -0.426 0.000 1.287 167 W CB -0.423 28.849 29.460 -0.313 0.000 1.108 167 W HN 0.225 nan 8.180 nan 0.000 0.567 168 L N 1.340 122.508 121.223 -0.092 0.000 2.013 168 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 168 L C 2.331 179.002 176.870 -0.332 0.000 1.073 168 L CA 1.949 56.726 54.840 -0.105 0.000 0.753 168 L CB -0.942 41.092 42.059 -0.041 0.000 0.890 168 L HN -0.053 nan 8.230 nan 0.000 0.432 169 R N -0.812 119.488 120.500 -0.333 0.000 2.094 169 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 169 R C 2.496 178.585 176.300 -0.353 0.000 1.137 169 R CA 1.882 57.760 56.100 -0.371 0.000 0.943 169 R CB -0.572 29.656 30.300 -0.119 0.000 0.850 169 R HN 0.406 nan 8.270 nan 0.000 0.433 170 R N 0.178 120.428 120.500 -0.416 0.000 2.091 170 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 170 R C 2.019 178.156 176.300 -0.272 0.000 1.136 170 R CA 1.692 57.545 56.100 -0.411 0.000 0.959 170 R CB -0.241 29.643 30.300 -0.693 0.000 0.856 170 R HN 0.243 nan 8.270 nan 0.000 0.437 171 Y N 0.936 121.107 120.300 -0.214 0.000 2.181 171 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 171 Y C 2.308 177.830 175.900 -0.630 0.000 1.146 171 Y CA 0.855 58.742 58.100 -0.355 0.000 1.164 171 Y CB -0.788 37.457 38.460 -0.359 0.000 0.982 171 Y HN 0.020 nan 8.280 nan 0.000 0.515 172 L N -0.191 120.761 121.223 -0.452 0.000 2.079 172 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 172 L C 2.219 178.898 176.870 -0.318 0.000 1.081 172 L CA 1.653 56.154 54.840 -0.566 0.000 0.752 172 L CB -0.495 40.967 42.059 -0.995 0.000 0.896 172 L HN 0.280 nan 8.230 nan 0.000 0.433 173 E N -0.048 120.043 120.200 -0.183 0.000 2.028 173 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 173 E C 1.898 178.442 176.600 -0.092 0.000 0.984 173 E CA 1.230 57.605 56.400 -0.043 0.000 0.800 173 E CB -0.143 29.559 29.700 0.005 0.000 0.758 173 E HN 0.553 nan 8.360 nan 0.000 0.448 174 N N -0.025 118.612 118.700 -0.105 0.000 2.223 174 N HA -0.087 4.653 4.740 -0.000 0.000 0.185 174 N C 1.372 176.832 175.510 -0.084 0.000 1.016 174 N CA 0.761 53.796 53.050 -0.026 0.000 0.863 174 N CB 0.063 38.611 38.487 0.102 0.000 0.983 174 N HN 0.065 nan 8.380 nan 0.000 0.429 175 G N 1.133 109.671 108.800 -0.437 0.000 3.707 175 G HA2 0.020 3.979 3.960 -0.000 0.000 0.286 175 G HA3 0.020 3.979 3.960 -0.000 0.000 0.286 175 G C 1.054 175.646 174.900 -0.513 0.000 1.112 175 G CA -0.372 44.252 45.100 -0.794 0.000 0.861 175 G HN 0.275 nan 8.290 nan 0.000 0.534 176 K N 0.379 120.623 120.400 -0.259 0.000 2.113 176 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 176 K C 1.745 178.294 176.600 -0.085 0.000 1.047 176 K CA 1.649 57.854 56.287 -0.137 0.000 0.928 176 K CB -0.137 32.338 32.500 -0.041 0.000 0.716 176 K HN 0.329 nan 8.250 nan 0.000 0.446 177 E N 0.192 120.355 120.200 -0.062 0.000 2.153 177 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 177 E C 1.115 177.698 176.600 -0.027 0.000 0.988 177 E CA 1.693 58.083 56.400 -0.016 0.000 0.811 177 E CB 0.101 29.809 29.700 0.014 0.000 0.746 177 E HN 0.520 nan 8.360 nan 0.000 0.466 178 T N 0.289 114.797 114.554 -0.076 0.000 2.925 178 T HA 0.078 4.428 4.350 -0.000 0.000 0.245 178 T C 1.770 176.391 174.700 -0.132 0.000 1.025 178 T CA 0.437 62.489 62.100 -0.081 0.000 1.149 178 T CB 0.021 68.915 68.868 0.043 0.000 0.866 178 T HN 0.098 nan 8.240 nan 0.000 0.437 179 L N 0.775 121.880 121.223 -0.197 0.000 2.418 179 L HA 0.168 4.508 4.340 -0.000 0.000 0.218 179 L C 1.931 178.834 176.870 0.054 0.000 1.125 179 L CA 0.877 55.660 54.840 -0.096 0.000 0.835 179 L CB -0.309 41.556 42.059 -0.323 0.000 0.953 179 L HN 0.217 nan 8.230 nan 0.000 0.454 180 Q N 0.687 120.504 119.800 0.029 0.000 2.188 180 Q HA 0.130 4.470 4.340 -0.000 0.000 0.212 180 Q C 0.137 176.229 176.000 0.154 0.000 0.846 180 Q CA -0.237 55.645 55.803 0.131 0.000 0.989 180 Q CB 0.558 29.361 28.738 0.108 0.000 1.114 180 Q HN 0.437 nan 8.270 nan 0.000 0.488 181 R N -0.088 120.506 120.500 0.158 0.000 2.500 181 R HA 0.443 4.783 4.340 -0.000 0.000 0.277 181 R C -0.880 175.583 176.300 0.273 0.000 1.026 181 R CA -0.206 55.993 56.100 0.165 0.000 1.058 181 R CB 0.940 31.302 30.300 0.102 0.000 1.078 181 R HN -0.278 nan 8.270 nan 0.000 0.509 182 T N 2.082 116.779 114.554 0.238 0.000 2.809 182 T HA 0.186 4.536 4.350 -0.000 0.000 0.296 182 T C -1.328 173.542 174.700 0.283 0.000 1.015 182 T CA -0.787 61.489 62.100 0.294 0.000 0.954 182 T CB 1.148 70.148 68.868 0.220 0.000 0.950 182 T HN 0.483 nan 8.240 nan 0.000 0.450 183 D N 3.023 123.641 120.400 0.364 0.000 2.428 183 D HA 0.465 5.105 4.640 -0.000 0.000 0.221 183 D C 0.311 176.758 176.300 0.246 0.000 1.123 183 D CA -0.288 53.879 54.000 0.278 0.000 0.869 183 D CB 0.916 41.879 40.800 0.271 0.000 1.032 183 D HN 0.693 nan 8.370 nan 0.000 0.506 184 A N 4.237 127.162 122.820 0.176 0.000 2.498 184 A HA 0.337 4.656 4.320 -0.000 0.000 0.239 184 A C -2.017 175.589 177.584 0.037 0.000 1.068 184 A CA -0.892 51.199 52.037 0.089 0.000 0.766 184 A CB -0.138 18.927 19.000 0.108 0.000 1.003 184 A HN 0.302 nan 8.150 nan 0.000 0.497 185 P HA 0.149 nan 4.420 nan 0.000 0.268 185 P C -0.783 176.585 177.300 0.113 0.000 1.204 185 P CA -0.060 63.081 63.100 0.069 0.000 0.768 185 P CB 0.450 32.075 31.700 -0.126 0.000 0.842 186 K N 1.897 122.405 120.400 0.179 0.000 2.276 186 K HA 0.391 4.711 4.320 -0.000 0.000 0.285 186 K C 0.330 177.062 176.600 0.219 0.000 1.062 186 K CA -0.063 56.321 56.287 0.161 0.000 0.918 186 K CB 0.141 32.725 32.500 0.140 0.000 1.055 186 K HN 0.473 nan 8.250 nan 0.000 0.477 187 T N 1.033 115.700 114.554 0.188 0.000 2.888 187 T HA 0.661 5.011 4.350 -0.000 0.000 0.284 187 T C -0.430 174.443 174.700 0.288 0.000 1.017 187 T CA -0.834 61.395 62.100 0.215 0.000 1.022 187 T CB 1.227 70.161 68.868 0.109 0.000 1.013 187 T HN 0.731 nan 8.240 nan 0.000 0.465 188 H N 1.200 120.388 119.070 0.197 0.000 2.948 188 H HA 0.610 5.166 4.556 0.000 0.000 0.315 188 H C -1.955 173.561 175.328 0.315 0.000 1.360 188 H CA -1.304 54.855 56.048 0.184 0.000 1.125 188 H CB 1.716 31.539 29.762 0.102 0.000 1.844 188 H HN 0.769 nan 8.280 nan 0.000 0.529 189 M N 1.957 121.739 119.600 0.303 0.000 2.464 189 M HA 0.394 4.874 4.480 -0.000 0.000 0.308 189 M C -1.039 175.558 176.300 0.496 0.000 1.127 189 M CA -0.514 55.015 55.300 0.382 0.000 0.913 189 M CB 2.280 35.186 32.600 0.510 0.000 1.689 189 M HN 0.907 nan 8.290 nan 0.000 0.445 190 T N -0.594 114.174 114.554 0.358 0.000 2.912 190 T HA 0.492 4.842 4.350 -0.000 0.000 0.288 190 T C -1.065 173.522 174.700 -0.189 0.000 1.030 190 T CA -0.651 61.560 62.100 0.186 0.000 1.020 190 T CB 1.518 70.514 68.868 0.213 0.000 1.056 190 T HN 0.745 nan 8.240 nan 0.000 0.480 191 H N 1.731 120.416 119.070 -0.641 0.000 2.727 191 H HA 0.329 4.885 4.556 -0.000 0.000 0.330 191 H C -1.295 173.587 175.328 -0.744 0.000 0.986 191 H CA -0.478 55.043 56.048 -0.878 0.000 1.251 191 H CB 0.807 29.639 29.762 -1.550 0.000 1.493 191 H HN 0.722 nan 8.280 nan 0.000 0.515 192 H N 2.993 121.816 119.070 -0.412 0.000 2.744 192 H HA 0.308 4.864 4.556 -0.000 0.000 0.339 192 H C -0.391 174.771 175.328 -0.277 0.000 1.004 192 H CA -0.550 55.370 56.048 -0.214 0.000 1.257 192 H CB 1.746 31.416 29.762 -0.153 0.000 1.552 192 H HN 0.705 nan 8.280 nan 0.000 0.522 193 A N 3.701 126.512 122.820 -0.016 0.000 2.451 193 A HA 0.219 4.539 4.320 -0.000 0.000 0.266 193 A C 1.228 178.784 177.584 -0.047 0.000 1.119 193 A CA -0.283 51.726 52.037 -0.047 0.000 0.786 193 A CB 0.125 19.144 19.000 0.032 0.000 1.061 193 A HN 0.568 nan 8.150 nan 0.000 0.503 194 V N 2.962 122.822 119.914 -0.091 0.000 2.221 194 V HA -0.109 4.011 4.120 -0.000 0.000 0.240 194 V C 1.738 177.822 176.094 -0.017 0.000 1.041 194 V CA 2.462 64.722 62.300 -0.066 0.000 0.991 194 V CB -0.807 30.959 31.823 -0.095 0.000 0.634 194 V HN 1.088 nan 8.190 nan 0.000 0.450 195 S N 0.309 116.016 115.700 0.012 0.000 2.998 195 S HA 0.256 4.726 4.470 -0.000 0.000 0.307 195 S C 0.476 175.120 174.600 0.073 0.000 1.063 195 S CA 0.150 58.386 58.200 0.061 0.000 0.895 195 S CB 0.818 64.096 63.200 0.131 0.000 1.362 195 S HN 0.478 nan 8.310 nan 0.000 0.657 196 D N -0.189 120.272 120.400 0.102 0.000 2.349 196 D HA -0.005 4.635 4.640 -0.000 0.000 0.224 196 D C 1.024 177.410 176.300 0.143 0.000 1.029 196 D CA 0.712 54.768 54.000 0.093 0.000 0.879 196 D CB -0.394 40.443 40.800 0.062 0.000 0.906 196 D HN 0.749 nan 8.370 nan 0.000 0.528 197 H N -1.159 117.904 119.070 -0.011 0.000 2.916 197 H HA 0.464 5.020 4.556 -0.000 0.000 0.262 197 H C -0.624 174.688 175.328 -0.027 0.000 1.178 197 H CA -0.416 55.625 56.048 -0.012 0.000 1.090 197 H CB -0.017 29.740 29.762 -0.009 0.000 1.657 197 H HN 0.100 nan 8.280 nan 0.000 0.601 198 E N 0.208 120.253 120.200 -0.259 0.000 2.407 198 E HA 0.716 5.065 4.350 -0.000 0.000 0.279 198 E C -1.615 174.849 176.600 -0.226 0.000 1.012 198 E CA -0.903 55.299 56.400 -0.329 0.000 0.800 198 E CB 2.782 32.218 29.700 -0.441 0.000 1.276 198 E HN 0.366 nan 8.360 nan 0.000 0.452 199 A N 0.943 123.581 122.820 -0.303 0.000 2.549 199 A HA 0.654 4.974 4.320 -0.000 0.000 0.297 199 A C -1.012 176.261 177.584 -0.517 0.000 1.061 199 A CA -0.640 51.142 52.037 -0.425 0.000 0.690 199 A CB 1.925 20.565 19.000 -0.600 0.000 1.287 199 A HN 0.368 nan 8.150 nan 0.000 0.402 200 T N 1.930 116.178 114.554 -0.509 0.000 2.771 200 T HA 0.474 4.824 4.350 -0.000 0.000 0.291 200 T C -0.642 173.703 174.700 -0.591 0.000 0.954 200 T CA 0.022 61.844 62.100 -0.462 0.000 1.045 200 T CB 0.464 69.158 68.868 -0.290 0.000 0.917 200 T HN 0.405 nan 8.240 nan 0.000 0.484 201 L N 4.187 125.046 121.223 -0.605 0.000 2.276 201 L HA 0.491 4.831 4.340 -0.000 0.000 0.286 201 L C 0.153 176.865 176.870 -0.263 0.000 1.024 201 L CA -0.312 54.212 54.840 -0.526 0.000 0.826 201 L CB 0.813 42.425 42.059 -0.744 0.000 1.211 201 L HN 0.505 nan 8.230 nan 0.000 0.422 202 R N 3.851 124.322 120.500 -0.047 0.000 2.343 202 R HA 0.457 4.797 4.340 -0.000 0.000 0.320 202 R C -1.299 175.140 176.300 0.231 0.000 0.956 202 R CA -0.439 55.681 56.100 0.032 0.000 0.836 202 R CB 1.142 31.285 30.300 -0.262 0.000 1.151 202 R HN 0.701 nan 8.270 nan 0.000 0.450 203 c N 6.530 125.327 118.600 0.329 0.000 2.285 203 c HA 0.512 5.082 4.570 -0.000 0.000 0.335 203 c C -0.961 173.149 174.090 0.034 0.000 1.267 203 c CA -0.611 55.816 56.329 0.164 0.000 1.762 203 c CB -0.522 41.931 42.510 -0.094 0.000 2.365 203 c HN 0.881 nan 8.230 nan 0.000 0.527 204 W N 4.235 125.501 121.300 -0.057 0.000 2.520 204 W HA 0.608 5.268 4.660 0.001 0.000 0.323 204 W C -0.020 176.543 176.519 0.074 0.000 1.062 204 W CA -0.369 56.973 57.345 -0.004 0.000 1.215 204 W CB 1.416 30.689 29.460 -0.313 0.000 1.340 204 W HN 0.884 nan 8.180 nan 0.000 0.516 205 A N 4.821 127.896 122.820 0.426 0.000 2.304 205 A HA 0.853 5.173 4.320 -0.000 0.000 0.314 205 A C -1.337 176.619 177.584 0.620 0.000 1.187 205 A CA -0.570 51.703 52.037 0.393 0.000 0.810 205 A CB 0.517 19.613 19.000 0.159 0.000 1.183 205 A HN 0.694 nan 8.150 nan 0.000 0.487 206 L N 1.424 122.958 121.223 0.518 0.000 2.354 206 L HA 0.591 4.931 4.340 -0.000 0.000 0.264 206 L C 0.933 177.973 176.870 0.283 0.000 1.008 206 L CA -0.735 54.343 54.840 0.396 0.000 0.819 206 L CB 2.025 44.266 42.059 0.304 0.000 1.339 206 L HN 0.937 nan 8.230 nan 0.000 0.420 207 S N 1.664 117.418 115.700 0.090 0.000 3.682 207 S HA -0.211 4.259 4.470 -0.000 0.000 0.354 207 S C -0.326 174.338 174.600 0.108 0.000 1.034 207 S CA 0.760 58.983 58.200 0.038 0.000 1.084 207 S CB -1.266 61.975 63.200 0.069 0.000 0.903 207 S HN 0.501 nan 8.310 nan 0.000 0.470 208 F N -0.397 119.635 119.950 0.137 0.000 2.483 208 F HA 0.853 5.380 4.527 -0.000 0.000 0.329 208 F C -0.570 175.439 175.800 0.348 0.000 1.064 208 F CA -1.383 56.668 58.000 0.086 0.000 0.986 208 F CB 0.721 39.583 39.000 -0.230 0.000 1.218 208 F HN 0.146 nan 8.300 nan 0.000 0.484 209 Y N 1.935 122.527 120.300 0.487 0.000 2.480 209 Y HA 0.519 5.069 4.550 0.001 0.000 0.329 209 Y C -2.999 173.228 175.900 0.545 0.000 1.127 209 Y CA -2.383 56.026 58.100 0.515 0.000 1.037 209 Y CB 2.380 41.048 38.460 0.347 0.000 1.320 209 Y HN 0.445 nan 8.280 nan 0.000 0.446 210 P HA 0.279 nan 4.420 nan 0.000 0.286 210 P C -0.129 177.126 177.300 -0.076 0.000 1.293 210 P CA 0.468 63.133 63.100 -0.725 0.000 0.770 210 P CB 0.756 32.094 31.700 -0.603 0.000 1.206 211 A N -0.930 121.619 122.820 -0.452 0.000 1.969 211 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 211 A C 1.057 178.608 177.584 -0.054 0.000 1.169 211 A CA 1.134 52.861 52.037 -0.517 0.000 0.635 211 A CB -1.230 17.067 19.000 -1.172 0.000 0.810 211 A HN 0.579 nan 8.150 nan 0.000 0.445 212 E N -0.109 120.010 120.200 -0.134 0.000 2.480 212 E HA 0.351 4.701 4.350 -0.000 0.000 0.258 212 E C -0.536 176.021 176.600 -0.072 0.000 0.984 212 E CA 0.514 56.843 56.400 -0.120 0.000 0.930 212 E CB -0.046 29.548 29.700 -0.176 0.000 0.936 212 E HN 0.415 nan 8.360 nan 0.000 0.466 213 I N 2.980 123.500 120.570 -0.085 0.000 2.908 213 I HA 0.294 4.464 4.170 -0.000 0.000 0.300 213 I C -1.343 174.705 176.117 -0.115 0.000 1.385 213 I CA -0.428 60.797 61.300 -0.125 0.000 1.004 213 I CB 2.310 40.094 38.000 -0.361 0.000 1.309 213 I HN 0.418 nan 8.210 nan 0.000 0.449 214 T N 6.703 121.192 114.554 -0.108 0.000 2.815 214 T HA 0.558 4.908 4.350 -0.000 0.000 0.289 214 T C -1.106 173.543 174.700 -0.085 0.000 1.000 214 T CA -0.280 61.770 62.100 -0.083 0.000 0.958 214 T CB 1.181 70.010 68.868 -0.064 0.000 0.944 214 T HN 0.284 nan 8.240 nan 0.000 0.442 215 L N 3.658 124.834 121.223 -0.079 0.000 2.372 215 L HA 0.753 5.093 4.340 -0.000 0.000 0.274 215 L C -0.347 176.487 176.870 -0.060 0.000 0.988 215 L CA 0.096 54.885 54.840 -0.086 0.000 0.833 215 L CB 1.791 43.801 42.059 -0.082 0.000 1.236 215 L HN 0.679 nan 8.230 nan 0.000 0.410 216 T N 3.233 117.742 114.554 -0.076 0.000 2.916 216 T HA 0.561 4.911 4.350 -0.000 0.000 0.305 216 T C -1.790 172.910 174.700 0.000 0.000 1.119 216 T CA -0.265 61.836 62.100 0.003 0.000 1.008 216 T CB 0.670 69.547 68.868 0.015 0.000 1.129 216 T HN 0.451 nan 8.240 nan 0.000 0.480 217 W N 2.289 123.679 121.300 0.150 0.000 2.551 217 W HA 0.660 5.320 4.660 -0.000 0.000 0.330 217 W C 0.093 176.730 176.519 0.197 0.000 1.063 217 W CA -0.531 56.943 57.345 0.215 0.000 1.222 217 W CB 1.591 31.163 29.460 0.187 0.000 1.349 217 W HN 0.506 nan 8.180 nan 0.000 0.536 218 Q N 2.266 122.394 119.800 0.547 0.000 2.394 218 Q HA 0.507 4.847 4.340 -0.000 0.000 0.273 218 Q C -0.858 175.279 176.000 0.228 0.000 1.089 218 Q CA -1.320 54.666 55.803 0.304 0.000 0.812 218 Q CB 3.087 31.943 28.738 0.196 0.000 1.353 218 Q HN 0.357 nan 8.270 nan 0.000 0.438 219 R N 1.639 122.140 120.500 0.003 0.000 2.360 219 R HA 0.168 4.508 4.340 -0.000 0.000 0.318 219 R C -1.059 175.156 176.300 -0.142 0.000 0.950 219 R CA -0.186 55.744 56.100 -0.283 0.000 0.837 219 R CB 0.570 30.571 30.300 -0.498 0.000 1.165 219 R HN 0.651 nan 8.270 nan 0.000 0.458 220 D N 3.492 123.827 120.400 -0.109 0.000 2.751 220 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 220 D C 0.720 177.016 176.300 -0.007 0.000 1.149 220 D CA 1.984 55.959 54.000 -0.042 0.000 0.682 220 D CB -1.051 39.716 40.800 -0.055 0.000 1.068 220 D HN 1.060 nan 8.370 nan 0.000 0.429 221 G N -0.212 108.603 108.800 0.026 0.000 2.148 221 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 221 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 221 G C 0.022 174.919 174.900 -0.005 0.000 0.981 221 G CA 0.589 45.704 45.100 0.025 0.000 0.670 221 G HN 0.772 nan 8.290 nan 0.000 0.528 222 E N 0.232 120.429 120.200 -0.004 0.000 2.171 222 E HA 0.586 4.936 4.350 -0.000 0.000 0.271 222 E C 0.053 176.662 176.600 0.014 0.000 0.916 222 E CA -0.170 56.225 56.400 -0.007 0.000 0.774 222 E CB 1.117 30.809 29.700 -0.012 0.000 1.128 222 E HN 0.466 nan 8.360 nan 0.000 0.403 223 D N 3.534 123.938 120.400 0.007 0.000 2.488 223 D HA -0.002 4.638 4.640 -0.000 0.000 0.238 223 D C 0.224 176.563 176.300 0.064 0.000 1.138 223 D CA -0.135 53.885 54.000 0.032 0.000 0.873 223 D CB 0.497 nan 40.800 nan 0.000 1.183 223 D HN 0.497 nan 8.370 nan 0.000 0.458 224 Q N 1.397 121.269 119.800 0.120 0.000 2.268 224 Q HA 0.122 4.462 4.340 -0.000 0.000 0.289 224 Q C 1.807 177.870 176.000 0.104 0.000 0.893 224 Q CA 0.016 55.894 55.803 0.125 0.000 1.057 224 Q CB 0.062 28.919 28.738 0.199 0.000 1.173 224 Q HN 0.764 nan 8.270 nan 0.000 0.449 225 T N 0.428 115.026 114.554 0.072 0.000 2.665 225 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 225 T C 1.504 176.228 174.700 0.041 0.000 1.035 225 T CA 1.409 63.541 62.100 0.053 0.000 1.151 225 T CB 0.107 68.992 68.868 0.028 0.000 0.862 225 T HN 0.407 nan 8.240 nan 0.000 0.438 226 Q N 0.462 120.282 119.800 0.032 0.000 2.444 226 Q HA 0.034 4.374 4.340 -0.000 0.000 0.206 226 Q C 0.448 176.462 176.000 0.023 0.000 0.948 226 Q CA 0.543 56.359 55.803 0.021 0.000 0.946 226 Q CB 0.327 29.074 28.738 0.015 0.000 1.027 226 Q HN 0.565 nan 8.270 nan 0.000 0.513 227 D N 0.418 120.840 120.400 0.036 0.000 2.599 227 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 227 D C -0.516 175.799 176.300 0.025 0.000 1.313 227 D CA 0.157 54.172 54.000 0.026 0.000 0.815 227 D CB 1.140 41.959 40.800 0.032 0.000 1.077 227 D HN -0.066 nan 8.370 nan 0.000 0.492 228 T N 0.767 115.351 114.554 0.049 0.000 2.807 228 T HA 0.195 4.544 4.350 -0.000 0.000 0.279 228 T C -0.181 174.552 174.700 0.055 0.000 0.993 228 T CA -0.510 61.635 62.100 0.075 0.000 0.970 228 T CB 2.717 71.686 68.868 0.168 0.000 0.950 228 T HN -0.057 nan 8.240 nan 0.000 0.441 229 E N 3.009 123.251 120.200 0.071 0.000 2.089 229 E HA 0.374 4.724 4.350 -0.000 0.000 0.284 229 E C -1.266 175.336 176.600 0.003 0.000 1.023 229 E CA -0.644 55.792 56.400 0.060 0.000 0.819 229 E CB 0.443 30.229 29.700 0.143 0.000 1.076 229 E HN 0.280 nan 8.360 nan 0.000 0.396 230 L N 6.658 127.809 121.223 -0.121 0.000 2.319 230 L HA 0.300 4.640 4.340 -0.000 0.000 0.281 230 L C -0.763 175.866 176.870 -0.402 0.000 1.005 230 L CA -0.855 53.845 54.840 -0.234 0.000 0.828 230 L CB 1.493 43.486 42.059 -0.110 0.000 1.227 230 L HN 0.374 nan 8.230 nan 0.000 0.415 231 V N 1.774 121.246 119.914 -0.736 0.000 2.834 231 V HA 0.463 4.583 4.120 -0.000 0.000 0.301 231 V C 0.351 176.223 176.094 -0.370 0.000 1.066 231 V CA -0.807 61.102 62.300 -0.652 0.000 1.052 231 V CB 1.209 32.420 31.823 -1.020 0.000 1.021 231 V HN 0.916 nan 8.190 nan 0.000 0.480 232 E N 2.167 122.226 120.200 -0.235 0.000 2.414 232 E HA 0.070 4.419 4.350 -0.000 0.000 0.263 232 E C -0.036 176.513 176.600 -0.085 0.000 1.000 232 E CA -0.266 56.056 56.400 -0.130 0.000 0.914 232 E CB 0.513 30.160 29.700 -0.088 0.000 0.948 232 E HN 0.897 nan 8.360 nan 0.000 0.444 233 T N 5.399 119.939 114.554 -0.022 0.000 2.905 233 T HA 0.016 4.366 4.350 -0.000 0.000 0.299 233 T C 0.106 174.878 174.700 0.120 0.000 1.024 233 T CA 0.373 62.524 62.100 0.084 0.000 1.151 233 T CB 0.048 68.974 68.868 0.097 0.000 0.987 233 T HN 0.473 nan 8.240 nan 0.000 0.535 234 R N 3.010 123.624 120.500 0.189 0.000 2.744 234 R HA 0.567 4.907 4.340 -0.000 0.000 0.279 234 R C -3.317 173.106 176.300 0.206 0.000 0.977 234 R CA -2.511 53.695 56.100 0.177 0.000 0.906 234 R CB 1.516 31.875 30.300 0.098 0.000 1.197 234 R HN 0.258 nan 8.270 nan 0.000 0.463 235 P HA 0.087 nan 4.420 nan 0.000 0.276 235 P C 0.012 177.220 177.300 -0.154 0.000 1.235 235 P CA -0.146 62.837 63.100 -0.196 0.000 0.772 235 P CB 1.633 33.245 31.700 -0.147 0.000 0.871 236 A N 3.244 125.921 122.820 -0.238 0.000 2.067 236 A HA 0.268 4.588 4.320 -0.000 0.000 0.217 236 A C 1.676 179.194 177.584 -0.110 0.000 1.156 236 A CA 1.461 53.424 52.037 -0.124 0.000 0.683 236 A CB -1.197 17.729 19.000 -0.124 0.000 0.808 236 A HN 0.689 nan 8.150 nan 0.000 0.455 237 G N -0.262 108.443 108.800 -0.158 0.000 2.201 237 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.212 237 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.212 237 G C 0.286 175.118 174.900 -0.113 0.000 0.994 237 G CA 0.717 45.749 45.100 -0.113 0.000 0.644 237 G HN 0.803 nan 8.290 nan 0.000 0.508 238 D N -0.170 120.150 120.400 -0.133 0.000 2.501 238 D HA 0.442 5.082 4.640 -0.000 0.000 0.224 238 D C 1.589 177.813 176.300 -0.126 0.000 1.202 238 D CA 0.397 54.334 54.000 -0.106 0.000 0.829 238 D CB -0.228 40.525 40.800 -0.080 0.000 1.023 238 D HN 1.565 nan 8.370 nan 0.000 0.499 239 G N 0.252 108.938 108.800 -0.190 0.000 2.175 239 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 239 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 239 G C 0.430 175.196 174.900 -0.223 0.000 0.982 239 G CA 0.438 45.425 45.100 -0.188 0.000 0.641 239 G HN 0.817 nan 8.290 nan 0.000 0.527 240 T N -1.788 112.582 114.554 -0.306 0.000 2.938 240 T HA 0.841 5.191 4.350 -0.000 0.000 0.285 240 T C -0.255 174.051 174.700 -0.656 0.000 1.028 240 T CA -0.898 61.049 62.100 -0.254 0.000 1.005 240 T CB 2.306 71.108 68.868 -0.110 0.000 1.157 240 T HN 0.437 nan 8.240 nan 0.000 0.550 241 F N -0.278 119.399 119.950 -0.454 0.000 2.611 241 F HA 0.648 5.175 4.527 0.000 0.000 0.324 241 F C 0.331 175.599 175.800 -0.886 0.000 1.061 241 F CA -0.982 56.651 58.000 -0.612 0.000 0.954 241 F CB 2.292 40.962 39.000 -0.550 0.000 1.301 241 F HN 0.590 nan 8.300 nan 0.000 0.482 242 Q N 0.813 120.533 119.800 -0.132 0.000 2.451 242 Q HA 0.676 5.016 4.340 -0.000 0.000 0.281 242 Q C -1.445 174.775 176.000 0.367 0.000 1.099 242 Q CA -1.331 54.583 55.803 0.184 0.000 0.806 242 Q CB 3.776 32.679 28.738 0.276 0.000 1.419 242 Q HN 0.532 nan 8.270 nan 0.000 0.427 243 K N 1.260 121.930 120.400 0.450 0.000 2.587 243 K HA 0.468 4.788 4.320 -0.000 0.000 0.276 243 K C -2.070 174.599 176.600 0.115 0.000 0.956 243 K CA -0.608 55.790 56.287 0.185 0.000 0.857 243 K CB 1.912 34.534 32.500 0.203 0.000 1.431 243 K HN 0.776 nan 8.250 nan 0.000 0.420 244 W N 1.125 122.318 121.300 -0.179 0.000 3.107 244 W HA 0.797 5.457 4.660 -0.001 0.000 0.331 244 W C -1.927 174.473 176.519 -0.199 0.000 1.204 244 W CA -1.022 56.109 57.345 -0.358 0.000 1.184 244 W CB 1.256 30.121 29.460 -0.993 0.000 1.421 244 W HN 0.674 nan 8.180 nan 0.000 0.544 245 A N 1.664 124.683 122.820 0.332 0.000 2.365 245 A HA 0.928 5.248 4.320 -0.000 0.000 0.318 245 A C -1.194 176.800 177.584 0.684 0.000 1.091 245 A CA -0.527 51.763 52.037 0.421 0.000 0.763 245 A CB 1.404 20.584 19.000 0.300 0.000 1.248 245 A HN 1.299 nan 8.150 nan 0.000 0.442 246 A N 0.931 124.059 122.820 0.513 0.000 2.454 246 A HA 0.875 5.195 4.320 -0.000 0.000 0.302 246 A C -0.506 176.972 177.584 -0.177 0.000 1.079 246 A CA -0.147 51.979 52.037 0.148 0.000 0.731 246 A CB 1.493 20.533 19.000 0.067 0.000 1.299 246 A HN 2.225 nan 8.150 nan 0.000 0.413 247 V N -1.302 118.276 119.914 -0.561 0.000 3.007 247 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 247 V C -0.645 175.109 176.094 -0.567 0.000 1.120 247 V CA -0.885 61.067 62.300 -0.581 0.000 0.980 247 V CB 1.366 32.677 31.823 -0.853 0.000 1.033 247 V HN 0.722 nan 8.190 nan 0.000 0.429 248 V N 2.997 122.664 119.914 -0.412 0.000 2.385 248 V HA 0.447 4.567 4.120 -0.000 0.000 0.269 248 V C 0.015 175.849 176.094 -0.433 0.000 1.043 248 V CA -0.241 61.833 62.300 -0.376 0.000 0.906 248 V CB 1.269 32.950 31.823 -0.237 0.000 0.995 248 V HN 0.726 nan 8.190 nan 0.000 0.467 249 V N 8.252 127.865 119.914 -0.501 0.000 2.384 249 V HA 0.374 4.494 4.120 -0.000 0.000 0.287 249 V C -2.279 173.670 176.094 -0.242 0.000 1.020 249 V CA -2.062 59.967 62.300 -0.452 0.000 0.850 249 V CB 1.829 33.286 31.823 -0.611 0.000 0.987 249 V HN 0.714 nan 8.190 nan 0.000 0.436 250 P HA 0.148 nan 4.420 nan 0.000 0.271 250 P C -0.115 177.157 177.300 -0.048 0.000 1.218 250 P CA -0.107 62.931 63.100 -0.103 0.000 0.780 250 P CB 0.349 32.032 31.700 -0.027 0.000 0.901 251 S N 2.017 117.689 115.700 -0.047 0.000 2.702 251 S HA 0.203 4.673 4.470 -0.000 0.000 0.314 251 S C 1.546 176.169 174.600 0.039 0.000 1.244 251 S CA 0.902 59.107 58.200 0.010 0.000 1.058 251 S CB -1.073 62.150 63.200 0.038 0.000 0.783 251 S HN 0.980 nan 8.310 nan 0.000 0.503 252 G N 2.846 111.679 108.800 0.056 0.000 2.148 252 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 252 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 252 G C 0.285 175.239 174.900 0.090 0.000 0.981 252 G CA 0.373 45.515 45.100 0.071 0.000 0.670 252 G HN 0.722 nan 8.290 nan 0.000 0.528 253 Q N -0.841 119.026 119.800 0.111 0.000 2.194 253 Q HA 0.280 4.620 4.340 -0.000 0.000 0.214 253 Q C 1.764 177.921 176.000 0.261 0.000 0.838 253 Q CA 0.217 56.119 55.803 0.165 0.000 0.972 253 Q CB 0.313 29.165 28.738 0.189 0.000 1.131 253 Q HN 0.536 nan 8.270 nan 0.000 0.498 254 E N 1.714 122.043 120.200 0.215 0.000 2.097 254 E HA -0.297 4.053 4.350 -0.000 0.000 0.196 254 E C 1.848 178.654 176.600 0.343 0.000 1.000 254 E CA 1.974 58.533 56.400 0.265 0.000 0.804 254 E CB -0.105 29.748 29.700 0.255 0.000 0.740 254 E HN 0.485 nan 8.360 nan 0.000 0.454 255 Q N 0.529 120.484 119.800 0.258 0.000 2.234 255 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 255 Q C 1.765 177.876 176.000 0.185 0.000 0.980 255 Q CA 1.453 57.381 55.803 0.208 0.000 0.869 255 Q CB -0.224 28.596 28.738 0.137 0.000 0.912 255 Q HN 0.157 nan 8.270 nan 0.000 0.436 256 R N -0.710 119.888 120.500 0.164 0.000 2.235 256 R HA 0.017 4.357 4.340 -0.000 0.000 0.213 256 R C -0.160 176.130 176.300 -0.017 0.000 1.059 256 R CA 0.492 56.600 56.100 0.014 0.000 0.997 256 R CB 0.041 30.259 30.300 -0.137 0.000 0.884 256 R HN 0.282 nan 8.270 nan 0.000 0.462 257 Y N 0.433 120.844 120.300 0.185 0.000 2.342 257 Y HA 0.195 4.745 4.550 -0.000 0.000 0.334 257 Y C 0.501 176.661 175.900 0.432 0.000 1.067 257 Y CA -0.583 57.700 58.100 0.305 0.000 1.128 257 Y CB 1.818 40.397 38.460 0.199 0.000 1.200 257 Y HN -0.120 nan 8.280 nan 0.000 0.464 258 T N -0.574 114.333 114.554 0.589 0.000 2.886 258 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 258 T C -0.949 173.678 174.700 -0.121 0.000 1.012 258 T CA -0.852 61.373 62.100 0.208 0.000 0.982 258 T CB 0.931 69.815 68.868 0.026 0.000 1.018 258 T HN 0.774 nan 8.240 nan 0.000 0.451 259 c N 4.671 122.851 118.600 -0.700 0.000 2.350 259 c HA 0.583 5.153 4.570 -0.000 0.000 0.348 259 c C -0.284 173.379 174.090 -0.711 0.000 1.260 259 c CA -0.340 55.362 56.329 -1.046 0.000 1.966 259 c CB -0.807 40.905 42.510 -1.330 0.000 2.380 259 c HN 0.995 nan 8.230 nan 0.000 0.535 260 H N 4.458 123.331 119.070 -0.328 0.000 2.505 260 H HA 0.510 5.066 4.556 -0.000 0.000 0.338 260 H C -0.898 174.333 175.328 -0.162 0.000 1.057 260 H CA -0.392 55.551 56.048 -0.176 0.000 1.202 260 H CB 1.713 31.410 29.762 -0.108 0.000 1.466 260 H HN 0.509 nan 8.280 nan 0.000 0.499 261 V N 4.113 124.002 119.914 -0.042 0.000 2.444 261 V HA 0.232 4.352 4.120 -0.000 0.000 0.294 261 V C -0.323 175.754 176.094 -0.028 0.000 1.022 261 V CA -0.797 61.466 62.300 -0.061 0.000 0.850 261 V CB 1.746 33.520 31.823 -0.081 0.000 0.992 261 V HN 0.731 nan 8.190 nan 0.000 0.426 262 Q N 3.365 123.144 119.800 -0.034 0.000 2.330 262 Q HA 0.747 5.087 4.340 -0.000 0.000 0.269 262 Q C -1.101 174.899 176.000 0.000 0.000 1.022 262 Q CA -0.674 55.119 55.803 -0.017 0.000 0.796 262 Q CB 2.745 31.464 28.738 -0.031 0.000 1.271 262 Q HN 0.901 nan 8.270 nan 0.000 0.450 263 H N -0.249 118.761 119.070 -0.100 0.000 3.094 263 H HA 0.065 4.621 4.556 -0.000 0.000 0.346 263 H C 0.013 175.310 175.328 -0.053 0.000 1.238 263 H CA -0.380 55.601 56.048 -0.112 0.000 1.209 263 H CB 1.669 31.331 29.762 -0.167 0.000 1.911 263 H HN 0.745 nan 8.280 nan 0.000 0.540 264 E N 2.263 122.120 120.200 -0.571 0.000 2.187 264 E HA -0.147 4.203 4.350 -0.000 0.000 0.199 264 E C 1.406 178.006 176.600 0.000 0.000 1.004 264 E CA 1.628 57.867 56.400 -0.268 0.000 0.813 264 E CB -0.310 29.188 29.700 -0.337 0.000 0.736 264 E HN 0.761 nan 8.360 nan 0.000 0.468 265 G N 0.013 108.974 108.800 0.268 0.000 2.985 265 G HA2 0.095 4.055 3.960 -0.000 0.000 0.209 265 G HA3 0.095 4.055 3.960 -0.000 0.000 0.209 265 G C 0.312 175.318 174.900 0.177 0.000 1.165 265 G CA -0.301 44.962 45.100 0.271 0.000 0.776 265 G HN 0.046 nan 8.290 nan 0.000 0.541 266 L N 0.914 122.226 121.223 0.147 0.000 2.265 266 L HA 0.293 4.632 4.340 -0.000 0.000 0.289 266 L C -1.147 175.754 176.870 0.053 0.000 1.033 266 L CA -1.826 53.065 54.840 0.086 0.000 0.814 266 L CB 2.025 44.127 42.059 0.071 0.000 1.203 266 L HN -0.086 nan 8.230 nan 0.000 0.423 267 P HA -0.185 nan 4.420 nan 0.000 0.217 267 P C -0.658 176.654 177.300 0.021 0.000 1.162 267 P CA 1.549 64.667 63.100 0.030 0.000 0.901 267 P CB 0.117 31.833 31.700 0.027 0.000 0.793 268 K N -2.636 117.776 120.400 0.021 0.000 2.502 268 K HA 0.561 4.881 4.320 -0.000 0.000 0.257 268 K C -3.119 173.491 176.600 0.017 0.000 0.938 268 K CA -2.539 53.758 56.287 0.016 0.000 0.819 268 K CB 0.846 33.354 32.500 0.013 0.000 1.333 268 K HN -0.320 nan 8.250 nan 0.000 0.434 269 P HA -0.048 nan 4.420 nan 0.000 0.264 269 P C -0.767 176.540 177.300 0.012 0.000 1.179 269 P CA 0.126 63.237 63.100 0.017 0.000 0.763 269 P CB 0.363 32.080 31.700 0.027 0.000 0.806 270 L N 2.325 123.545 121.223 -0.005 0.000 2.350 270 L HA 0.363 4.703 4.340 -0.000 0.000 0.275 270 L C 0.555 177.377 176.870 -0.079 0.000 1.099 270 L CA -0.014 54.807 54.840 -0.032 0.000 0.808 270 L CB 0.880 42.916 42.059 -0.039 0.000 1.149 270 L HN 0.288 nan 8.230 nan 0.000 0.442 271 T N 4.270 118.759 114.554 -0.109 0.000 2.864 271 T HA 0.535 4.885 4.350 -0.000 0.000 0.310 271 T C -0.300 174.287 174.700 -0.189 0.000 1.040 271 T CA -0.425 61.535 62.100 -0.235 0.000 0.977 271 T CB 0.578 69.358 68.868 -0.147 0.000 0.976 271 T HN 0.259 nan 8.240 nan 0.000 0.459 272 L N 3.157 124.233 121.223 -0.245 0.000 2.325 272 L HA 0.724 5.064 4.340 -0.000 0.000 0.278 272 L C 0.271 177.104 176.870 -0.060 0.000 1.023 272 L CA -1.037 53.729 54.840 -0.123 0.000 0.811 272 L CB 1.743 43.739 42.059 -0.106 0.000 1.249 272 L HN 0.358 nan 8.230 nan 0.000 0.431 273 R N 2.003 122.535 120.500 0.053 0.000 2.673 273 R HA 0.270 4.610 4.340 -0.000 0.000 0.281 273 R C -1.515 174.927 176.300 0.237 0.000 0.991 273 R CA -0.671 55.534 56.100 0.175 0.000 0.896 273 R CB 2.243 32.615 30.300 0.121 0.000 1.201 273 R HN 0.708 nan 8.270 nan 0.000 0.457 274 W N 6.206 127.613 121.300 0.178 0.000 2.419 274 W HA 0.163 4.823 4.660 -0.000 0.000 0.312 274 W C -0.797 175.774 176.519 0.087 0.000 1.323 274 W CA 0.525 57.954 57.345 0.139 0.000 1.293 274 W CB 0.448 30.014 29.460 0.177 0.000 1.324 274 W HN 0.825 nan 8.180 nan 0.000 0.512 275 E N 0.000 119.977 120.200 -0.371 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.261 56.400 -0.232 0.000 0.976 275 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440