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 3gcq_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSX XXGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKSQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDSE LKILDFGXXX XXXXXXXXXV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSLESRDLL IDEWKSLTYD EVISFVPPPL DATA SEQUENCE DQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.634 176.600 0.056 0.000 1.382 4 E CA 0.000 56.424 56.400 0.041 0.000 0.976 4 E CB 0.000 29.722 29.700 0.037 0.000 0.812 5 R N 2.201 122.749 120.500 0.080 0.000 2.478 5 R HA 0.129 4.952 4.340 0.804 0.000 0.281 5 R C -1.840 174.524 176.300 0.107 0.000 0.939 5 R CA 0.060 56.236 56.100 0.126 0.000 1.120 5 R CB 0.168 30.554 30.300 0.145 0.000 0.885 5 R HN 0.313 nan 8.270 nan 0.000 0.415 6 P HA 0.141 nan 4.420 nan 0.000 0.278 6 P C -0.875 176.463 177.300 0.064 0.000 1.266 6 P CA -0.456 62.639 63.100 -0.008 0.000 0.807 6 P CB 0.711 32.303 31.700 -0.181 0.000 1.094 7 T N 1.073 115.629 114.554 0.004 0.000 2.832 7 T HA 0.363 5.196 4.350 0.804 0.000 0.296 7 T C -0.136 174.583 174.700 0.032 0.000 0.968 7 T CA 0.330 62.482 62.100 0.086 0.000 1.107 7 T CB -0.293 68.609 68.868 0.056 0.000 0.916 7 T HN 0.120 nan 8.240 nan 0.000 0.517 8 F N 2.548 122.516 119.950 0.029 0.000 2.470 8 F HA 0.589 5.597 4.527 0.802 0.000 0.329 8 F C -0.040 175.833 175.800 0.121 0.000 1.072 8 F CA -0.978 57.031 58.000 0.014 0.000 0.989 8 F CB 1.250 40.235 39.000 -0.025 0.000 1.193 8 F HN 0.590 nan 8.300 nan 0.000 0.481 9 Y N 0.013 120.405 120.300 0.153 0.000 2.512 9 Y HA 0.729 5.762 4.550 0.804 0.000 0.348 9 Y C -0.945 175.048 175.900 0.155 0.000 0.990 9 Y CA -1.483 56.690 58.100 0.122 0.000 1.033 9 Y CB 1.221 39.718 38.460 0.060 0.000 1.259 9 Y HN 0.571 nan 8.280 nan 0.000 0.461 10 R N 2.482 123.096 120.500 0.191 0.000 2.668 10 R HA 0.554 5.377 4.340 0.804 0.000 0.279 10 R C -1.454 174.958 176.300 0.186 0.000 0.976 10 R CA -0.802 55.375 56.100 0.129 0.000 0.978 10 R CB 1.762 32.145 30.300 0.137 0.000 1.133 10 R HN 0.993 nan 8.270 nan 0.000 0.484 11 Q N 1.768 121.673 119.800 0.176 0.000 2.468 11 Q HA 0.093 4.915 4.340 0.804 0.000 0.263 11 Q C -1.941 174.194 176.000 0.225 0.000 0.979 11 Q CA -0.577 55.344 55.803 0.196 0.000 0.932 11 Q CB 1.912 30.771 28.738 0.201 0.000 1.462 11 Q HN 0.709 nan 8.270 nan 0.000 0.403 12 E N 3.975 124.286 120.200 0.185 0.000 2.227 12 E HA 0.496 5.329 4.350 0.804 0.000 0.282 12 E C -1.484 175.227 176.600 0.184 0.000 1.015 12 E CA -0.403 56.118 56.400 0.202 0.000 0.823 12 E CB 0.888 30.673 29.700 0.141 0.000 1.081 12 E HN 0.541 nan 8.360 nan 0.000 0.396 13 L N 4.774 126.151 121.223 0.257 0.000 2.404 13 L HA 0.327 5.150 4.340 0.804 0.000 0.272 13 L C -0.752 176.232 176.870 0.189 0.000 0.980 13 L CA -0.882 54.045 54.840 0.145 0.000 0.836 13 L CB 1.567 43.588 42.059 -0.063 0.000 1.238 13 L HN 0.654 nan 8.230 nan 0.000 0.408 14 N N 3.961 122.731 118.700 0.117 0.000 2.667 14 N HA -0.219 5.003 4.740 0.804 0.000 0.263 14 N C 0.498 176.081 175.510 0.120 0.000 1.038 14 N CA 0.692 53.806 53.050 0.107 0.000 0.749 14 N CB -0.569 37.979 38.487 0.102 0.000 0.892 14 N HN 0.645 nan 8.380 nan 0.000 0.546 15 K N -2.460 118.004 120.400 0.106 0.000 3.104 15 K HA -0.232 4.571 4.320 0.804 0.000 0.285 15 K C -0.813 175.847 176.600 0.100 0.000 1.136 15 K CA 1.559 57.900 56.287 0.090 0.000 0.842 15 K CB -1.594 30.943 32.500 0.062 0.000 1.217 15 K HN 0.592 nan 8.250 nan 0.000 0.467 16 T N 1.267 115.918 114.554 0.160 0.000 2.829 16 T HA 0.472 5.305 4.350 0.804 0.000 0.280 16 T C 0.524 175.350 174.700 0.209 0.000 0.999 16 T CA -0.827 61.361 62.100 0.147 0.000 0.983 16 T CB 1.651 70.631 68.868 0.187 0.000 0.968 16 T HN -0.005 nan 8.240 nan 0.000 0.446 17 I N 2.132 122.757 120.570 0.092 0.000 2.754 17 I HA 0.161 4.813 4.170 0.804 0.000 0.285 17 I C -0.585 175.592 176.117 0.099 0.000 1.166 17 I CA -0.100 61.277 61.300 0.128 0.000 1.417 17 I CB 0.341 38.382 38.000 0.068 0.000 1.382 17 I HN 0.732 nan 8.210 nan 0.000 0.588 18 W N 4.310 125.694 121.300 0.140 0.000 2.802 18 W HA 0.376 5.518 4.660 0.803 0.000 0.331 18 W C -0.102 176.452 176.519 0.059 0.000 1.021 18 W CA -0.461 56.995 57.345 0.185 0.000 1.259 18 W CB 1.093 30.629 29.460 0.126 0.000 1.323 18 W HN 0.413 nan 8.180 nan 0.000 0.432 19 E N 3.377 123.714 120.200 0.228 0.000 2.145 19 E HA 0.543 5.376 4.350 0.804 0.000 0.262 19 E C -1.079 175.575 176.600 0.090 0.000 0.883 19 E CA -0.615 55.860 56.400 0.125 0.000 0.748 19 E CB 1.195 30.993 29.700 0.163 0.000 1.140 19 E HN 0.316 nan 8.360 nan 0.000 0.417 20 V N 1.490 121.324 119.914 -0.134 0.000 2.962 20 V HA 0.710 5.313 4.120 0.804 0.000 0.313 20 V C -2.801 172.788 176.094 -0.840 0.000 1.099 20 V CA -2.864 59.118 62.300 -0.530 0.000 0.971 20 V CB 1.627 33.273 31.823 -0.295 0.000 1.028 20 V HN 0.507 nan 8.190 nan 0.000 0.430 21 P HA 0.167 nan 4.420 nan 0.000 0.267 21 P C 0.643 177.757 177.300 -0.310 0.000 1.200 21 P CA 0.300 62.808 63.100 -0.986 0.000 0.772 21 P CB 0.454 31.594 31.700 -0.933 0.000 0.855 22 E N 1.760 121.887 120.200 -0.123 0.000 2.171 22 E HA -0.295 4.537 4.350 0.804 0.000 0.197 22 E C 1.931 178.479 176.600 -0.087 0.000 0.997 22 E CA 0.922 57.341 56.400 0.032 0.000 0.810 22 E CB -0.169 29.500 29.700 -0.052 0.000 0.738 22 E HN 0.384 nan 8.360 nan 0.000 0.467 23 R N 0.295 120.621 120.500 -0.291 0.000 2.165 23 R HA -0.191 4.632 4.340 0.804 0.000 0.254 23 R C 0.013 176.021 176.300 -0.487 0.000 1.153 23 R CA 1.357 57.166 56.100 -0.485 0.000 0.971 23 R CB -0.167 29.650 30.300 -0.805 0.000 0.878 23 R HN 0.164 nan 8.270 nan 0.000 0.449 24 Y N 1.108 121.402 120.300 -0.010 0.000 2.385 24 Y HA 0.275 5.307 4.550 0.803 0.000 0.341 24 Y C 0.052 176.056 175.900 0.174 0.000 0.965 24 Y CA -0.936 57.192 58.100 0.047 0.000 1.180 24 Y CB 1.331 39.793 38.460 0.003 0.000 1.139 24 Y HN 0.011 nan 8.280 nan 0.000 0.502 25 Q N 2.249 122.229 119.800 0.301 0.000 2.351 25 Q HA 0.326 5.148 4.340 0.804 0.000 0.273 25 Q C -0.225 175.908 176.000 0.222 0.000 1.077 25 Q CA -0.855 55.094 55.803 0.244 0.000 0.843 25 Q CB 1.747 30.592 28.738 0.179 0.000 1.367 25 Q HN 0.753 nan 8.270 nan 0.000 0.449 26 N N 0.311 119.099 118.700 0.147 0.000 2.756 26 N HA -0.187 5.035 4.740 0.804 0.000 0.248 26 N C -0.849 174.704 175.510 0.072 0.000 1.062 26 N CA 0.250 53.354 53.050 0.090 0.000 0.696 26 N CB -1.396 37.134 38.487 0.071 0.000 0.946 26 N HN 0.358 nan 8.380 nan 0.000 0.548 27 L N 0.480 121.737 121.223 0.057 0.000 2.499 27 L HA 0.169 4.991 4.340 0.804 0.000 0.273 27 L C 0.936 177.742 176.870 -0.106 0.000 1.195 27 L CA 0.931 55.731 54.840 -0.067 0.000 0.882 27 L CB 0.868 42.820 42.059 -0.178 0.000 1.133 27 L HN 0.279 nan 8.230 nan 0.000 0.483 28 S N 4.669 120.291 115.700 -0.130 0.000 2.736 28 S HA 0.587 5.539 4.470 0.804 0.000 0.285 28 S C -2.675 171.850 174.600 -0.125 0.000 1.163 28 S CA -1.353 56.785 58.200 -0.104 0.000 1.025 28 S CB 1.319 64.496 63.200 -0.039 0.000 1.030 28 S HN 0.266 nan 8.310 nan 0.000 0.486 29 P HA 0.025 nan 4.420 nan 0.000 0.262 29 P C 0.429 177.717 177.300 -0.021 0.000 1.182 29 P CA -0.013 63.040 63.100 -0.078 0.000 0.761 29 P CB 0.472 32.154 31.700 -0.030 0.000 0.795 30 V N 0.603 120.522 119.914 0.008 0.000 3.253 30 V HA 0.671 5.273 4.120 0.804 0.000 0.320 30 V C 0.517 176.646 176.094 0.058 0.000 1.442 30 V CA 0.305 62.626 62.300 0.034 0.000 1.097 30 V CB -0.323 31.525 31.823 0.041 0.000 1.008 30 V HN 0.808 nan 8.190 nan 0.000 0.463 31 G N -0.484 108.355 108.800 0.065 0.000 2.371 31 G HA2 0.332 4.775 3.960 0.804 0.000 0.663 31 G HA3 0.332 4.775 3.960 0.804 0.000 0.663 31 G C -0.747 174.208 174.900 0.091 0.000 1.311 31 G CA -0.038 45.104 45.100 0.071 0.000 0.985 31 G HN 0.714 nan 8.290 nan 0.000 0.566 37 S N -0.961 114.747 115.700 0.013 0.000 2.569 37 S HA 0.810 5.762 4.470 0.804 0.000 0.280 37 S C -1.318 173.456 174.600 0.290 0.000 1.111 37 S CA -0.691 57.604 58.200 0.159 0.000 0.887 37 S CB 2.230 65.574 63.200 0.239 0.000 1.095 37 S HN 1.189 nan 8.310 nan 0.000 0.476 38 V N 0.642 120.732 119.914 0.293 0.000 2.623 38 V HA 0.491 5.093 4.120 0.804 0.000 0.304 38 V C -0.665 175.482 176.094 0.088 0.000 1.054 38 V CA -0.662 61.778 62.300 0.233 0.000 0.882 38 V CB 1.345 33.239 31.823 0.119 0.000 1.002 38 V HN 1.173 nan 8.190 nan 0.000 0.424 39 C N 3.696 122.956 119.300 -0.066 0.000 2.382 39 C HA 0.818 5.760 4.460 0.804 0.000 0.327 39 C C 0.981 175.912 174.990 -0.099 0.000 1.250 39 C CA -0.742 58.132 59.018 -0.240 0.000 1.707 39 C CB 1.006 28.365 27.740 -0.636 0.000 2.272 39 C HN 1.033 nan 8.230 nan 0.000 0.506 40 A N 2.587 125.373 122.820 -0.057 0.000 2.477 40 A HA 0.637 5.440 4.320 0.804 0.000 0.246 40 A C 0.209 177.794 177.584 0.002 0.000 1.078 40 A CA 0.290 52.324 52.037 -0.006 0.000 0.770 40 A CB 0.132 19.143 19.000 0.019 0.000 1.011 40 A HN 1.435 nan 8.150 nan 0.000 0.494 41 A N 1.407 124.259 122.820 0.053 0.000 2.566 41 A HA 0.697 5.499 4.320 0.804 0.000 0.292 41 A C -1.098 176.603 177.584 0.195 0.000 1.112 41 A CA -0.503 51.606 52.037 0.119 0.000 0.707 41 A CB 0.886 19.958 19.000 0.119 0.000 1.302 41 A HN 1.304 nan 8.150 nan 0.000 0.409 42 F N 1.459 121.472 119.950 0.105 0.000 2.405 42 F HA 0.469 5.480 4.527 0.807 0.000 0.355 42 F C -0.087 175.797 175.800 0.140 0.000 1.121 42 F CA -0.488 57.571 58.000 0.098 0.000 1.112 42 F CB 1.146 40.178 39.000 0.052 0.000 1.126 42 F HN 0.527 nan 8.300 nan 0.000 0.481 43 D N 4.450 124.545 120.400 -0.508 0.000 2.468 43 D HA 0.054 5.176 4.640 0.804 0.000 0.218 43 D C 1.380 177.300 176.300 -0.633 0.000 1.155 43 D CA 0.135 53.921 54.000 -0.356 0.000 0.924 43 D CB 0.909 41.631 40.800 -0.129 0.000 1.029 43 D HN 0.725 nan 8.370 nan 0.000 0.515 44 T N 1.270 115.645 114.554 -0.298 0.000 2.822 44 T HA -0.262 4.570 4.350 0.804 0.000 0.270 44 T C 1.739 176.383 174.700 -0.093 0.000 1.064 44 T CA 1.181 63.265 62.100 -0.026 0.000 1.131 44 T CB 0.024 68.953 68.868 0.103 0.000 0.858 44 T HN 0.236 nan 8.240 nan 0.000 0.483 45 K N 1.553 121.847 120.400 -0.177 0.000 2.097 45 K HA -0.047 4.755 4.320 0.804 0.000 0.205 45 K C 2.327 178.871 176.600 -0.093 0.000 1.050 45 K CA 1.760 57.970 56.287 -0.127 0.000 0.938 45 K CB -0.256 32.153 32.500 -0.152 0.000 0.718 45 K HN 0.649 nan 8.250 nan 0.000 0.442 46 T N -5.612 108.863 114.554 -0.131 0.000 2.955 46 T HA 0.323 5.155 4.350 0.804 0.000 0.251 46 T C 1.440 176.085 174.700 -0.092 0.000 1.002 46 T CA 0.370 62.419 62.100 -0.086 0.000 0.970 46 T CB 0.761 69.590 68.868 -0.064 0.000 1.091 46 T HN 0.279 nan 8.240 nan 0.000 0.495 47 G N 1.855 110.531 108.800 -0.205 0.000 2.284 47 G HA2 -0.209 4.233 3.960 0.804 0.000 0.230 47 G HA3 -0.209 4.233 3.960 0.804 0.000 0.230 47 G C -0.012 174.717 174.900 -0.285 0.000 1.021 47 G CA -0.018 44.986 45.100 -0.161 0.000 0.619 47 G HN 0.674 nan 8.290 nan 0.000 0.510 48 L N 1.516 122.605 121.223 -0.224 0.000 2.461 48 L HA 0.454 5.276 4.340 0.804 0.000 0.272 48 L C 1.217 178.002 176.870 -0.142 0.000 1.197 48 L CA -0.565 54.223 54.840 -0.088 0.000 0.836 48 L CB 0.289 42.363 42.059 0.024 0.000 1.105 48 L HN 0.039 nan 8.230 nan 0.000 0.477 49 R N 2.049 122.563 120.500 0.023 0.000 2.389 49 R HA 0.400 5.222 4.340 0.804 0.000 0.295 49 R C -0.509 175.830 176.300 0.064 0.000 1.075 49 R CA -0.242 55.901 56.100 0.072 0.000 1.005 49 R CB 1.236 31.608 30.300 0.120 0.000 0.987 49 R HN 0.583 nan 8.270 nan 0.000 0.452 50 V N -0.814 119.128 119.914 0.048 0.000 3.046 50 V HA 0.868 5.471 4.120 0.804 0.000 0.316 50 V C -0.343 175.755 176.094 0.008 0.000 1.104 50 V CA -1.270 61.041 62.300 0.019 0.000 1.006 50 V CB 2.044 33.858 31.823 -0.015 0.000 1.058 50 V HN 0.746 nan 8.190 nan 0.000 0.440 51 A N 2.048 124.859 122.820 -0.015 0.000 2.276 51 A HA 0.803 5.605 4.320 0.804 0.000 0.316 51 A C -0.547 177.014 177.584 -0.040 0.000 1.229 51 A CA -0.603 51.425 52.037 -0.015 0.000 0.851 51 A CB 1.135 20.128 19.000 -0.012 0.000 1.165 51 A HN 1.278 nan 8.150 nan 0.000 0.513 52 V N 3.462 123.379 119.914 0.005 0.000 2.357 52 V HA 0.347 4.950 4.120 0.804 0.000 0.284 52 V C 0.166 176.408 176.094 0.246 0.000 1.018 52 V CA -0.510 61.838 62.300 0.080 0.000 0.841 52 V CB 1.264 33.173 31.823 0.144 0.000 0.991 52 V HN 0.884 nan 8.190 nan 0.000 0.437 53 K N 4.706 125.177 120.400 0.117 0.000 2.293 53 K HA 0.409 5.211 4.320 0.804 0.000 0.267 53 K C -0.229 176.316 176.600 -0.092 0.000 1.010 53 K CA -0.666 55.667 56.287 0.077 0.000 0.875 53 K CB 0.926 33.393 32.500 -0.055 0.000 1.106 53 K HN 0.600 nan 8.250 nan 0.000 0.450 54 K N 6.918 127.171 120.400 -0.245 0.000 2.263 54 K HA 0.179 4.982 4.320 0.804 0.000 0.282 54 K C -0.256 176.008 176.600 -0.561 0.000 1.089 54 K CA -0.488 55.300 56.287 -0.831 0.000 0.907 54 K CB 0.386 32.017 32.500 -1.447 0.000 1.148 54 K HN 0.622 nan 8.250 nan 0.000 0.470 55 L N 2.645 123.558 121.223 -0.517 0.000 2.514 55 L HA -0.031 4.791 4.340 0.804 0.000 0.280 55 L C 0.756 177.403 176.870 -0.372 0.000 1.223 55 L CA 0.109 54.716 54.840 -0.388 0.000 0.864 55 L CB 0.696 42.526 42.059 -0.381 0.000 1.118 55 L HN 0.628 nan 8.230 nan 0.000 0.494 56 S N 4.644 120.185 115.700 -0.265 0.000 2.439 56 S HA 0.196 5.149 4.470 0.804 0.000 0.282 56 S C 0.410 174.927 174.600 -0.139 0.000 1.170 56 S CA -0.735 57.351 58.200 -0.190 0.000 1.054 56 S CB 0.080 63.211 63.200 -0.116 0.000 0.956 56 S HN 0.671 nan 8.310 nan 0.000 0.490 57 R N 3.123 123.526 120.500 -0.161 0.000 3.158 57 R HA -0.107 4.716 4.340 0.804 0.000 0.244 57 R C -2.119 174.103 176.300 -0.131 0.000 0.900 57 R CA 0.637 56.659 56.100 -0.131 0.000 0.618 57 R CB -2.192 28.051 30.300 -0.095 0.000 1.061 57 R HN 0.600 nan 8.270 nan 0.000 0.471 58 P HA -0.143 nan 4.420 nan 0.000 0.220 58 P C 0.484 177.339 177.300 -0.741 0.000 1.148 58 P CA 1.325 64.006 63.100 -0.699 0.000 0.803 58 P CB 0.026 30.988 31.700 -1.230 0.000 0.782 59 F N -0.562 119.349 119.950 -0.065 0.000 2.881 59 F HA 0.355 5.362 4.527 0.800 0.000 0.343 59 F C 2.138 177.892 175.800 -0.077 0.000 1.233 59 F CA -0.751 57.218 58.000 -0.051 0.000 1.262 59 F CB -0.696 38.257 39.000 -0.078 0.000 0.980 59 F HN -0.130 nan 8.300 nan 0.000 0.506 60 Q N 1.401 121.165 119.800 -0.060 0.000 2.170 60 Q HA -0.076 4.747 4.340 0.804 0.000 0.203 60 Q C 0.484 176.397 176.000 -0.146 0.000 0.976 60 Q CA 1.451 57.135 55.803 -0.198 0.000 0.858 60 Q CB 0.357 28.768 28.738 -0.544 0.000 0.907 60 Q HN 0.476 nan 8.270 nan 0.000 0.433 61 S N -2.832 112.820 115.700 -0.079 0.000 2.636 61 S HA 0.238 5.190 4.470 0.804 0.000 0.266 61 S C 0.406 175.038 174.600 0.053 0.000 1.147 61 S CA -0.783 57.401 58.200 -0.027 0.000 0.815 61 S CB -0.123 63.028 63.200 -0.082 0.000 1.119 61 S HN 0.176 nan 8.310 nan 0.000 0.470 62 I N 0.876 121.483 120.570 0.062 0.000 2.394 62 I HA -0.064 4.589 4.170 0.804 0.000 0.251 62 I C 2.017 178.103 176.117 -0.051 0.000 1.136 62 I CA 1.070 62.409 61.300 0.066 0.000 1.425 62 I CB -0.283 37.796 38.000 0.131 0.000 1.079 62 I HN 0.591 nan 8.210 nan 0.000 0.425 63 I N -0.178 120.392 120.570 0.001 0.000 2.202 63 I HA -0.317 4.335 4.170 0.804 0.000 0.242 63 I C 2.493 178.594 176.117 -0.027 0.000 1.091 63 I CA 1.398 62.687 61.300 -0.019 0.000 1.368 63 I CB -0.463 37.558 38.000 0.035 0.000 1.058 63 I HN 0.244 nan 8.210 nan 0.000 0.410 64 H N 0.568 119.565 119.070 -0.121 0.000 2.321 64 H HA -0.096 4.943 4.556 0.805 0.000 0.300 64 H C 2.272 177.498 175.328 -0.171 0.000 1.087 64 H CA 1.667 57.627 56.048 -0.147 0.000 1.319 64 H CB -0.396 29.283 29.762 -0.138 0.000 1.379 64 H HN 0.316 nan 8.280 nan 0.000 0.501 65 A N 0.676 123.517 122.820 0.034 0.000 1.902 65 A HA -0.212 4.591 4.320 0.804 0.000 0.217 65 A C 2.220 179.704 177.584 -0.167 0.000 1.181 65 A CA 1.841 53.942 52.037 0.107 0.000 0.623 65 A CB -0.443 18.751 19.000 0.324 0.000 0.818 65 A HN 0.354 nan 8.150 nan 0.000 0.443 66 K N -0.751 119.298 120.400 -0.586 0.000 2.057 66 K HA -0.161 4.641 4.320 0.804 0.000 0.207 66 K C 2.373 178.780 176.600 -0.321 0.000 1.049 66 K CA 1.581 57.366 56.287 -0.838 0.000 0.931 66 K CB -0.146 31.854 32.500 -0.832 0.000 0.714 66 K HN 0.487 nan 8.250 nan 0.000 0.440 67 R N -0.088 120.273 120.500 -0.231 0.000 2.075 67 R HA -0.099 4.723 4.340 0.804 0.000 0.232 67 R C 1.851 178.071 176.300 -0.134 0.000 1.126 67 R CA 1.892 57.889 56.100 -0.173 0.000 0.963 67 R CB -0.261 29.910 30.300 -0.215 0.000 0.858 67 R HN 0.109 nan 8.270 nan 0.000 0.435 68 T N 0.164 114.640 114.554 -0.129 0.000 2.652 68 T HA -0.230 4.602 4.350 0.804 0.000 0.267 68 T C 1.393 176.125 174.700 0.054 0.000 1.039 68 T CA 1.755 63.797 62.100 -0.096 0.000 1.153 68 T CB -0.549 68.201 68.868 -0.196 0.000 0.863 68 T HN 0.426 nan 8.240 nan 0.000 0.428 69 Y N 1.944 122.260 120.300 0.028 0.000 2.128 69 Y HA -0.205 4.839 4.550 0.822 0.000 0.284 69 Y C 2.767 178.714 175.900 0.078 0.000 1.154 69 Y CA 1.871 60.046 58.100 0.124 0.000 1.149 69 Y CB -0.137 38.445 38.460 0.202 0.000 0.976 69 Y HN -0.012 nan 8.280 nan 0.000 0.505 70 R N 0.469 120.971 120.500 0.003 0.000 2.073 70 R HA -0.216 4.606 4.340 0.804 0.000 0.234 70 R C 2.399 178.647 176.300 -0.087 0.000 1.134 70 R CA 1.947 58.013 56.100 -0.057 0.000 0.952 70 R CB -0.445 29.850 30.300 -0.009 0.000 0.850 70 R HN 0.566 nan 8.270 nan 0.000 0.433 71 E N 0.386 120.533 120.200 -0.089 0.000 2.077 71 E HA -0.206 4.627 4.350 0.804 0.000 0.193 71 E C 2.078 178.623 176.600 -0.092 0.000 0.989 71 E CA 1.050 57.388 56.400 -0.103 0.000 0.800 71 E CB -0.090 29.536 29.700 -0.123 0.000 0.746 71 E HN 0.413 nan 8.360 nan 0.000 0.452 72 L N 0.555 121.730 121.223 -0.080 0.000 2.017 72 L HA -0.187 4.635 4.340 0.804 0.000 0.208 72 L C 2.710 179.556 176.870 -0.040 0.000 1.073 72 L CA 1.359 56.165 54.840 -0.056 0.000 0.745 72 L CB -0.232 41.823 42.059 -0.006 0.000 0.894 72 L HN 0.177 nan 8.230 nan 0.000 0.432 73 R N -0.441 119.997 120.500 -0.103 0.000 2.091 73 R HA -0.203 4.619 4.340 0.804 0.000 0.238 73 R C 2.263 178.613 176.300 0.084 0.000 1.136 73 R CA 1.433 57.516 56.100 -0.028 0.000 0.959 73 R CB -0.410 29.790 30.300 -0.167 0.000 0.856 73 R HN 0.391 nan 8.270 nan 0.000 0.437 74 L N 0.537 121.741 121.223 -0.032 0.000 2.017 74 L HA -0.199 4.624 4.340 0.804 0.000 0.208 74 L C 2.397 179.237 176.870 -0.051 0.000 1.073 74 L CA 1.249 55.981 54.840 -0.180 0.000 0.745 74 L CB -0.290 41.636 42.059 -0.222 0.000 0.894 74 L HN 0.231 nan 8.230 nan 0.000 0.432 75 L N -0.639 120.569 121.223 -0.026 0.000 2.093 75 L HA -0.222 4.600 4.340 0.804 0.000 0.208 75 L C 2.549 179.468 176.870 0.082 0.000 1.085 75 L CA 1.204 56.046 54.840 0.004 0.000 0.755 75 L CB -0.414 41.622 42.059 -0.038 0.000 0.904 75 L HN 0.208 nan 8.230 nan 0.000 0.435 76 K N -0.904 119.572 120.400 0.127 0.000 2.097 76 K HA -0.240 4.562 4.320 0.804 0.000 0.206 76 K C 2.043 178.764 176.600 0.202 0.000 1.049 76 K CA 1.439 57.859 56.287 0.221 0.000 0.933 76 K CB -0.183 32.463 32.500 0.244 0.000 0.717 76 K HN 0.281 nan 8.250 nan 0.000 0.442 77 H N -0.357 118.769 119.070 0.094 0.000 2.470 77 H HA 0.098 4.792 4.556 0.230 0.000 0.289 77 H C 0.059 175.461 175.328 0.122 0.000 1.033 77 H CA 0.494 56.603 56.048 0.101 0.000 1.331 77 H CB 0.326 30.129 29.762 0.068 0.000 1.414 77 H HN -0.083 nan 8.280 nan 0.000 0.545 78 M N 1.728 121.415 119.600 0.145 0.000 2.194 78 M HA 0.138 5.100 4.480 0.804 0.000 0.347 78 M C -0.610 175.731 176.300 0.069 0.000 1.439 78 M CA 0.639 56.040 55.300 0.168 0.000 1.131 78 M CB 0.565 33.236 32.600 0.119 0.000 1.733 78 M HN 0.158 nan 8.290 nan 0.000 0.467 79 K N 3.075 123.498 120.400 0.039 0.000 2.827 79 K HA 0.337 5.140 4.320 0.804 0.000 0.186 79 K C -0.907 175.543 176.600 -0.249 0.000 1.093 79 K CA -0.350 55.901 56.287 -0.061 0.000 0.993 79 K CB 1.259 33.756 32.500 -0.005 0.000 1.199 79 K HN 0.581 nan 8.250 nan 0.000 0.598 80 H N 0.636 119.438 119.070 -0.446 0.000 3.046 80 H HA 0.116 5.152 4.556 0.800 0.000 0.363 80 H C -0.105 175.049 175.328 -0.291 0.000 1.203 80 H CA -0.327 55.391 56.048 -0.549 0.000 1.169 80 H CB 1.796 30.906 29.762 -1.087 0.000 1.851 80 H HN 0.371 nan 8.280 nan 0.000 0.546 81 E N 1.850 121.766 120.200 -0.473 0.000 2.209 81 E HA -0.149 4.683 4.350 0.804 0.000 0.196 81 E C 0.208 176.764 176.600 -0.073 0.000 0.993 81 E CA 1.412 57.669 56.400 -0.238 0.000 0.819 81 E CB 0.153 29.691 29.700 -0.271 0.000 0.745 81 E HN 0.483 nan 8.360 nan 0.000 0.477 82 N N -0.498 118.293 118.700 0.152 0.000 2.275 82 N HA 0.114 5.337 4.740 0.804 0.000 0.236 82 N C -1.425 174.096 175.510 0.019 0.000 1.154 82 N CA -0.197 52.898 53.050 0.074 0.000 0.866 82 N CB 1.462 39.978 38.487 0.048 0.000 1.093 82 N HN -0.167 nan 8.380 nan 0.000 0.515 83 V N 0.984 120.910 119.914 0.021 0.000 2.760 83 V HA 0.293 4.895 4.120 0.804 0.000 0.309 83 V C 0.066 176.157 176.094 -0.005 0.000 1.077 83 V CA -1.164 61.124 62.300 -0.021 0.000 0.910 83 V CB 2.519 34.310 31.823 -0.052 0.000 1.008 83 V HN 0.154 nan 8.190 nan 0.000 0.424 84 I N 3.146 123.716 120.570 -0.001 0.000 2.919 84 I HA 0.304 4.956 4.170 0.804 0.000 0.303 84 I C 0.884 177.010 176.117 0.015 0.000 1.221 84 I CA 1.138 62.441 61.300 0.006 0.000 1.444 84 I CB 0.414 38.397 38.000 -0.029 0.000 1.331 84 I HN 0.829 nan 8.210 nan 0.000 0.572 85 G N 7.227 116.051 108.800 0.040 0.000 2.473 85 G HA2 0.499 4.941 3.960 0.804 0.000 0.321 85 G HA3 0.499 4.941 3.960 0.804 0.000 0.321 85 G C -1.130 173.778 174.900 0.014 0.000 1.200 85 G CA -0.852 44.272 45.100 0.039 0.000 0.963 85 G HN 0.588 nan 8.290 nan 0.000 0.483 86 L N 1.600 122.853 121.223 0.049 0.000 2.281 86 L HA 0.267 5.089 4.340 0.804 0.000 0.285 86 L C 1.045 177.977 176.870 0.103 0.000 1.074 86 L CA -0.491 54.367 54.840 0.031 0.000 0.817 86 L CB 1.282 43.375 42.059 0.056 0.000 1.168 86 L HN 0.524 nan 8.230 nan 0.000 0.434 87 L N 2.653 123.870 121.223 -0.010 0.000 2.209 87 L HA 0.128 4.951 4.340 0.804 0.000 0.207 87 L C 0.068 177.055 176.870 0.195 0.000 1.094 87 L CA 0.671 55.539 54.840 0.047 0.000 0.790 87 L CB 0.033 42.033 42.059 -0.098 0.000 0.932 87 L HN 0.632 nan 8.230 nan 0.000 0.447 88 D N -2.070 118.300 120.400 -0.050 0.000 2.683 88 D HA 0.352 5.474 4.640 0.804 0.000 0.246 88 D C -1.704 174.299 176.300 -0.495 0.000 1.238 88 D CA -0.219 53.670 54.000 -0.185 0.000 0.759 88 D CB 2.335 43.262 40.800 0.211 0.000 1.349 88 D HN -0.279 nan 8.370 nan 0.000 0.426 89 V N 2.913 122.470 119.914 -0.596 0.000 2.808 89 V HA 0.917 5.519 4.120 0.804 0.000 0.308 89 V C -1.654 174.424 176.094 -0.027 0.000 1.099 89 V CA -0.473 61.599 62.300 -0.380 0.000 0.920 89 V CB 1.223 32.771 31.823 -0.458 0.000 1.014 89 V HN 0.542 nan 8.190 nan 0.000 0.425 90 F N 2.571 122.565 119.950 0.073 0.000 2.645 90 F HA 0.898 5.908 4.527 0.805 0.000 0.310 90 F C -0.713 175.292 175.800 0.341 0.000 1.102 90 F CA -0.687 57.431 58.000 0.197 0.000 0.952 90 F CB 1.735 40.867 39.000 0.219 0.000 1.326 90 F HN 0.555 nan 8.300 nan 0.000 0.456 91 T N 1.402 116.333 114.554 0.627 0.000 2.893 91 T HA 0.520 5.352 4.350 0.804 0.000 0.293 91 T C -2.323 172.627 174.700 0.417 0.000 1.027 91 T CA -2.034 60.431 62.100 0.608 0.000 0.988 91 T CB 1.880 71.126 68.868 0.630 0.000 1.043 91 T HN 0.570 nan 8.240 nan 0.000 0.461 92 P HA 0.219 nan 4.420 nan 0.000 0.242 92 P C 0.128 177.253 177.300 -0.291 0.000 1.197 92 P CA -0.029 62.724 63.100 -0.579 0.000 0.765 92 P CB -0.197 31.285 31.700 -0.363 0.000 0.936 93 A N 1.404 124.255 122.820 0.051 0.000 2.440 93 A HA 0.208 5.010 4.320 0.804 0.000 0.251 93 A C 1.360 179.005 177.584 0.102 0.000 1.089 93 A CA -0.484 51.621 52.037 0.113 0.000 0.779 93 A CB 0.207 19.382 19.000 0.292 0.000 1.022 93 A HN 0.166 nan 8.150 nan 0.000 0.492 94 R N 1.286 121.821 120.500 0.058 0.000 2.312 94 R HA 0.169 4.991 4.340 0.804 0.000 0.205 94 R C 0.188 176.549 176.300 0.101 0.000 0.904 94 R CA 0.728 56.875 56.100 0.078 0.000 1.052 94 R CB -0.144 30.178 30.300 0.037 0.000 1.014 94 R HN 0.650 nan 8.270 nan 0.000 0.503 95 S N -0.366 115.363 115.700 0.048 0.000 2.588 95 S HA 0.229 5.181 4.470 0.804 0.000 0.275 95 S C 0.374 174.771 174.600 -0.339 0.000 1.130 95 S CA -1.021 57.140 58.200 -0.065 0.000 0.855 95 S CB 1.943 65.112 63.200 -0.053 0.000 1.116 95 S HN 0.043 nan 8.310 nan 0.000 0.472 96 L N 1.567 122.389 121.223 -0.669 0.000 2.079 96 L HA -0.064 4.758 4.340 0.804 0.000 0.210 96 L C 2.499 179.186 176.870 -0.304 0.000 1.081 96 L CA 2.275 56.604 54.840 -0.852 0.000 0.752 96 L CB -1.069 40.591 42.059 -0.666 0.000 0.896 96 L HN 0.887 nan 8.230 nan 0.000 0.433 97 E N 0.722 120.810 120.200 -0.187 0.000 2.153 97 E HA -0.272 4.560 4.350 0.804 0.000 0.194 97 E C 1.573 178.145 176.600 -0.045 0.000 0.988 97 E CA 1.523 57.867 56.400 -0.094 0.000 0.811 97 E CB -0.673 28.986 29.700 -0.070 0.000 0.746 97 E HN 0.896 nan 8.360 nan 0.000 0.466 98 E N 0.085 120.269 120.200 -0.026 0.000 2.437 98 E HA 0.035 4.868 4.350 0.804 0.000 0.189 98 E C -0.163 176.504 176.600 0.111 0.000 1.054 98 E CA -0.583 55.832 56.400 0.026 0.000 0.874 98 E CB -0.371 29.342 29.700 0.021 0.000 1.011 98 E HN 0.004 nan 8.360 nan 0.000 0.474 99 F N 2.260 122.154 119.950 -0.092 0.000 2.462 99 F HA 0.249 5.257 4.527 0.802 0.000 0.360 99 F C 0.344 176.178 175.800 0.057 0.000 1.134 99 F CA -0.457 57.535 58.000 -0.012 0.000 1.148 99 F CB 0.289 39.219 39.000 -0.117 0.000 1.147 99 F HN -0.033 nan 8.300 nan 0.000 0.550 100 N N 2.275 120.919 118.700 -0.094 0.000 2.075 100 N HA 0.069 5.291 4.740 0.804 0.000 0.226 100 N C -1.155 174.250 175.510 -0.175 0.000 1.343 100 N CA -0.162 52.801 53.050 -0.145 0.000 0.881 100 N CB 0.405 38.866 38.487 -0.042 0.000 1.100 100 N HN 0.430 nan 8.380 nan 0.000 0.495 101 D N 0.755 121.081 120.400 -0.123 0.000 2.619 101 D HA 0.355 5.478 4.640 0.804 0.000 0.241 101 D C -1.017 175.286 176.300 0.004 0.000 1.087 101 D CA -0.282 53.639 54.000 -0.131 0.000 0.851 101 D CB 3.118 43.896 40.800 -0.037 0.000 1.474 101 D HN -0.239 nan 8.370 nan 0.000 0.478 102 V N 2.511 122.300 119.914 -0.209 0.000 2.577 102 V HA 0.353 4.956 4.120 0.804 0.000 0.303 102 V C -1.272 174.595 176.094 -0.379 0.000 1.042 102 V CA -0.716 61.539 62.300 -0.075 0.000 0.872 102 V CB 1.432 33.218 31.823 -0.062 0.000 0.998 102 V HN 0.408 nan 8.190 nan 0.000 0.423 103 Y N 4.487 124.520 120.300 -0.444 0.000 2.364 103 Y HA 0.696 5.727 4.550 0.802 0.000 0.340 103 Y C -0.066 175.442 175.900 -0.652 0.000 0.975 103 Y CA -0.782 56.909 58.100 -0.681 0.000 1.089 103 Y CB 1.777 39.464 38.460 -1.289 0.000 1.192 103 Y HN 0.406 nan 8.280 nan 0.000 0.454 104 L N 3.959 125.006 121.223 -0.294 0.000 2.325 104 L HA 0.777 5.600 4.340 0.804 0.000 0.278 104 L C -0.928 175.814 176.870 -0.214 0.000 1.023 104 L CA -1.209 53.474 54.840 -0.260 0.000 0.811 104 L CB 1.672 43.606 42.059 -0.208 0.000 1.249 104 L HN 0.306 nan 8.230 nan 0.000 0.431 105 V N 0.964 120.751 119.914 -0.212 0.000 2.487 105 V HA 0.660 5.263 4.120 0.804 0.000 0.298 105 V C 0.022 176.024 176.094 -0.153 0.000 1.028 105 V CA -0.450 61.742 62.300 -0.179 0.000 0.860 105 V CB 1.844 33.545 31.823 -0.203 0.000 0.991 105 V HN 0.940 nan 8.190 nan 0.000 0.427 106 T N 0.009 114.481 114.554 -0.137 0.000 2.883 106 T HA 0.515 5.348 4.350 0.804 0.000 0.296 106 T C -0.458 174.173 174.700 -0.114 0.000 1.117 106 T CA -0.827 61.190 62.100 -0.139 0.000 1.006 106 T CB 1.450 70.262 68.868 -0.094 0.000 1.191 106 T HN 0.573 nan 8.240 nan 0.000 0.508 107 H N 0.730 119.790 119.070 -0.016 0.000 3.001 107 H HA 0.141 5.179 4.556 0.803 0.000 0.334 107 H C 0.087 175.409 175.328 -0.010 0.000 1.034 107 H CA -0.245 55.799 56.048 -0.007 0.000 1.420 107 H CB 0.492 30.250 29.762 -0.005 0.000 1.405 107 H HN 0.455 nan 8.280 nan 0.000 0.593 108 L N 4.689 125.992 121.223 0.134 0.000 2.410 108 L HA 0.096 4.918 4.340 0.804 0.000 0.273 108 L C 0.445 177.365 176.870 0.083 0.000 1.152 108 L CA 0.009 54.899 54.840 0.083 0.000 0.855 108 L CB 0.328 42.432 42.059 0.075 0.000 1.129 108 L HN 0.632 nan 8.230 nan 0.000 0.463 109 M N 4.182 123.826 119.600 0.074 0.000 2.264 109 M HA 0.567 5.529 4.480 0.804 0.000 0.352 109 M C 0.633 176.978 176.300 0.076 0.000 1.173 109 M CA 0.330 55.676 55.300 0.076 0.000 1.075 109 M CB 1.569 34.228 32.600 0.099 0.000 1.621 109 M HN 0.579 nan 8.290 nan 0.000 0.457 110 G N 2.904 111.740 108.800 0.061 0.000 2.624 110 G HA2 0.481 4.923 3.960 0.804 0.000 0.216 110 G HA3 0.481 4.923 3.960 0.804 0.000 0.216 110 G C 0.082 175.015 174.900 0.054 0.000 1.274 110 G CA 0.319 45.451 45.100 0.054 0.000 0.856 110 G HN 0.944 nan 8.290 nan 0.000 0.555 111 A N 0.064 122.913 122.820 0.047 0.000 2.322 111 A HA 0.661 5.464 4.320 0.804 0.000 0.327 111 A C -0.835 176.771 177.584 0.037 0.000 1.134 111 A CA -0.157 51.902 52.037 0.037 0.000 0.831 111 A CB 1.436 20.455 19.000 0.032 0.000 1.288 111 A HN 0.501 nan 8.150 nan 0.000 0.472 112 D N -0.631 119.778 120.400 0.016 0.000 2.449 112 D HA 0.365 5.488 4.640 0.804 0.000 0.250 112 D C 0.399 176.686 176.300 -0.021 0.000 1.050 112 D CA -0.682 53.319 54.000 0.001 0.000 1.024 112 D CB 0.575 41.360 40.800 -0.024 0.000 1.218 112 D HN 0.174 nan 8.370 nan 0.000 0.566 113 L N 0.416 121.613 121.223 -0.043 0.000 2.376 113 L HA 0.073 4.895 4.340 0.804 0.000 0.219 113 L C 1.586 178.429 176.870 -0.044 0.000 1.133 113 L CA 1.194 56.000 54.840 -0.055 0.000 0.816 113 L CB -1.064 40.942 42.059 -0.087 0.000 0.933 113 L HN 0.611 nan 8.230 nan 0.000 0.449 114 N N -0.886 117.786 118.700 -0.048 0.000 2.244 114 N HA -0.177 5.045 4.740 0.804 0.000 0.183 114 N C 1.263 176.769 175.510 -0.006 0.000 1.016 114 N CA 0.883 53.919 53.050 -0.024 0.000 0.866 114 N CB 0.160 38.623 38.487 -0.040 0.000 0.980 114 N HN 0.431 nan 8.380 nan 0.000 0.430 115 N N 1.216 119.908 118.700 -0.013 0.000 2.135 115 N HA -0.076 5.147 4.740 0.804 0.000 0.186 115 N C 1.888 177.406 175.510 0.014 0.000 1.027 115 N CA 0.780 53.831 53.050 0.002 0.000 0.849 115 N CB -0.363 38.125 38.487 0.002 0.000 1.002 115 N HN 0.304 nan 8.380 nan 0.000 0.425 116 I N 0.433 121.012 120.570 0.014 0.000 2.226 116 I HA -0.176 4.476 4.170 0.804 0.000 0.245 116 I C 2.371 178.504 176.117 0.026 0.000 1.100 116 I CA 0.650 61.968 61.300 0.030 0.000 1.374 116 I CB -0.224 37.794 38.000 0.030 0.000 1.057 116 I HN -0.059 nan 8.210 nan 0.000 0.413 117 V N 1.337 121.256 119.914 0.010 0.000 2.307 117 V HA -0.272 4.330 4.120 0.804 0.000 0.245 117 V C 2.653 178.762 176.094 0.025 0.000 1.045 117 V CA 2.533 64.842 62.300 0.015 0.000 1.024 117 V CB -0.513 31.320 31.823 0.016 0.000 0.651 117 V HN 0.478 nan 8.190 nan 0.000 0.449 118 K N -0.851 119.565 120.400 0.027 0.000 2.487 118 K HA 0.165 4.967 4.320 0.804 0.000 0.192 118 K C 1.795 178.410 176.600 0.025 0.000 1.027 118 K CA 1.158 57.462 56.287 0.029 0.000 1.054 118 K CB -0.334 32.185 32.500 0.033 0.000 0.824 118 K HN 0.665 nan 8.250 nan 0.000 0.510 119 S N -1.083 114.633 115.700 0.027 0.000 2.733 119 S HA 0.242 5.195 4.470 0.804 0.000 0.247 119 S C 0.058 174.679 174.600 0.035 0.000 1.043 119 S CA -0.319 57.898 58.200 0.029 0.000 1.066 119 S CB 0.167 63.384 63.200 0.028 0.000 1.045 119 S HN 0.562 nan 8.310 nan 0.000 0.586 120 Q N -0.030 119.794 119.800 0.039 0.000 2.565 120 Q HA 0.567 5.390 4.340 0.804 0.000 0.294 120 Q C -1.462 174.565 176.000 0.046 0.000 1.005 120 Q CA -0.780 55.053 55.803 0.050 0.000 0.771 120 Q CB 2.069 30.852 28.738 0.076 0.000 1.486 120 Q HN 0.162 nan 8.270 nan 0.000 0.422 121 K N 1.536 121.967 120.400 0.051 0.000 2.367 121 K HA 0.520 5.322 4.320 0.804 0.000 0.263 121 K C -0.767 175.877 176.600 0.074 0.000 1.000 121 K CA -0.363 55.954 56.287 0.050 0.000 0.891 121 K CB 0.209 32.732 32.500 0.039 0.000 1.117 121 K HN 0.484 nan 8.250 nan 0.000 0.443 122 L N 3.276 124.546 121.223 0.078 0.000 2.331 122 L HA 0.318 5.140 4.340 0.804 0.000 0.278 122 L C 1.273 178.213 176.870 0.117 0.000 1.106 122 L CA -0.804 54.107 54.840 0.118 0.000 0.824 122 L CB 1.450 43.548 42.059 0.065 0.000 1.142 122 L HN 0.938 nan 8.230 nan 0.000 0.443 123 T N -2.020 112.627 114.554 0.154 0.000 2.860 123 T HA -0.014 4.819 4.350 0.804 0.000 0.299 123 T C 0.769 175.558 174.700 0.150 0.000 1.045 123 T CA -0.608 61.571 62.100 0.132 0.000 1.071 123 T CB 1.289 70.231 68.868 0.124 0.000 0.985 123 T HN 0.660 nan 8.240 nan 0.000 0.537 124 D N 0.629 121.107 120.400 0.130 0.000 2.123 124 D HA -0.147 4.975 4.640 0.804 0.000 0.196 124 D C 1.369 177.765 176.300 0.159 0.000 0.992 124 D CA 1.427 55.521 54.000 0.155 0.000 0.833 124 D CB -0.180 40.707 40.800 0.146 0.000 0.954 124 D HN 0.630 nan 8.370 nan 0.000 0.455 125 D N -1.246 119.238 120.400 0.140 0.000 2.133 125 D HA -0.194 4.928 4.640 0.804 0.000 0.195 125 D C 1.753 178.207 176.300 0.256 0.000 0.997 125 D CA 1.056 55.151 54.000 0.157 0.000 0.840 125 D CB -0.429 40.440 40.800 0.115 0.000 0.947 125 D HN 0.510 nan 8.370 nan 0.000 0.452 126 H N -0.236 118.912 119.070 0.131 0.000 2.363 126 H HA -0.038 5.000 4.556 0.804 0.000 0.301 126 H C 2.007 177.425 175.328 0.150 0.000 1.074 126 H CA 0.699 56.840 56.048 0.155 0.000 1.354 126 H CB 0.295 30.126 29.762 0.115 0.000 1.397 126 H HN -0.076 nan 8.280 nan 0.000 0.516 127 V N 1.315 121.315 119.914 0.143 0.000 2.282 127 V HA -0.328 4.274 4.120 0.804 0.000 0.249 127 V C 2.363 178.574 176.094 0.195 0.000 1.057 127 V CA 2.078 64.442 62.300 0.107 0.000 1.032 127 V CB -0.703 31.211 31.823 0.152 0.000 0.645 127 V HN 0.516 nan 8.190 nan 0.000 0.447 128 Q N -1.226 118.683 119.800 0.182 0.000 2.112 128 Q HA -0.260 4.562 4.340 0.804 0.000 0.206 128 Q C 2.170 178.303 176.000 0.222 0.000 0.987 128 Q CA 2.307 58.184 55.803 0.123 0.000 0.858 128 Q CB -0.300 28.433 28.738 -0.007 0.000 0.905 128 Q HN 0.667 nan 8.270 nan 0.000 0.420 129 F N 0.605 120.476 119.950 -0.131 0.000 2.187 129 F HA -0.043 4.967 4.527 0.805 0.000 0.295 129 F C 1.659 177.362 175.800 -0.161 0.000 1.091 129 F CA 0.917 58.654 58.000 -0.438 0.000 1.308 129 F CB -0.225 38.587 39.000 -0.314 0.000 1.030 129 F HN -0.046 nan 8.300 nan 0.000 0.487 130 L N -0.224 120.885 121.223 -0.191 0.000 2.027 130 L HA -0.232 4.590 4.340 0.804 0.000 0.206 130 L C 2.476 179.226 176.870 -0.200 0.000 1.074 130 L CA 0.806 55.469 54.840 -0.295 0.000 0.745 130 L CB -0.737 41.170 42.059 -0.253 0.000 0.898 130 L HN 0.067 nan 8.230 nan 0.000 0.433 131 I N -0.900 119.650 120.570 -0.033 0.000 2.226 131 I HA -0.324 4.329 4.170 0.804 0.000 0.245 131 I C 2.536 178.530 176.117 -0.205 0.000 1.100 131 I CA 1.589 62.896 61.300 0.012 0.000 1.374 131 I CB -1.276 36.896 38.000 0.286 0.000 1.057 131 I HN 0.255 nan 8.210 nan 0.000 0.413 132 Y N 2.254 122.311 120.300 -0.405 0.000 2.081 132 Y HA -0.323 4.712 4.550 0.807 0.000 0.280 132 Y C 2.791 178.433 175.900 -0.431 0.000 1.163 132 Y CA 2.140 59.817 58.100 -0.704 0.000 1.135 132 Y CB -0.508 37.687 38.460 -0.441 0.000 0.970 132 Y HN 0.246 nan 8.280 nan 0.000 0.498 133 Q N -0.293 119.259 119.800 -0.414 0.000 2.119 133 Q HA -0.146 4.677 4.340 0.804 0.000 0.201 133 Q C 2.361 178.141 176.000 -0.367 0.000 0.972 133 Q CA 1.851 57.403 55.803 -0.419 0.000 0.847 133 Q CB -0.172 28.323 28.738 -0.404 0.000 0.903 133 Q HN 0.577 nan 8.270 nan 0.000 0.433 134 I N 0.548 120.925 120.570 -0.322 0.000 2.127 134 I HA -0.317 4.336 4.170 0.804 0.000 0.241 134 I C 2.126 178.066 176.117 -0.296 0.000 1.075 134 I CA 1.231 62.374 61.300 -0.263 0.000 1.334 134 I CB -0.288 37.586 38.000 -0.209 0.000 1.040 134 I HN 0.210 nan 8.210 nan 0.000 0.405 135 L N 0.125 121.137 121.223 -0.353 0.000 2.131 135 L HA -0.193 4.630 4.340 0.804 0.000 0.210 135 L C 2.757 179.409 176.870 -0.363 0.000 1.092 135 L CA 1.175 55.812 54.840 -0.339 0.000 0.759 135 L CB -0.512 41.323 42.059 -0.374 0.000 0.903 135 L HN 0.221 nan 8.230 nan 0.000 0.435 136 R N 0.137 120.346 120.500 -0.484 0.000 2.073 136 R HA -0.106 4.717 4.340 0.804 0.000 0.229 136 R C 2.276 178.414 176.300 -0.270 0.000 1.120 136 R CA 1.326 57.209 56.100 -0.361 0.000 0.967 136 R CB -0.398 29.624 30.300 -0.463 0.000 0.862 136 R HN 0.347 nan 8.270 nan 0.000 0.436 137 G N 0.833 109.452 108.800 -0.302 0.000 2.408 137 G HA2 -0.202 4.240 3.960 0.804 0.000 0.217 137 G HA3 -0.202 4.240 3.960 0.804 0.000 0.217 137 G C 1.434 176.125 174.900 -0.347 0.000 1.150 137 G CA 0.330 45.158 45.100 -0.453 0.000 0.776 137 G HN 0.205 nan 8.290 nan 0.000 0.542 138 L N 0.074 121.102 121.223 -0.325 0.000 2.056 138 L HA -0.040 4.782 4.340 0.804 0.000 0.207 138 L C 2.844 179.469 176.870 -0.408 0.000 1.078 138 L CA 1.561 56.130 54.840 -0.452 0.000 0.749 138 L CB -0.362 41.403 42.059 -0.490 0.000 0.901 138 L HN 0.289 nan 8.230 nan 0.000 0.433 139 K N -0.263 120.002 120.400 -0.226 0.000 2.059 139 K HA -0.309 4.494 4.320 0.804 0.000 0.212 139 K C 2.250 178.827 176.600 -0.038 0.000 1.050 139 K CA 2.154 58.395 56.287 -0.075 0.000 0.927 139 K CB -0.421 32.061 32.500 -0.030 0.000 0.714 139 K HN 0.182 nan 8.250 nan 0.000 0.447 140 Y N 1.097 121.256 120.300 -0.235 0.000 2.114 140 Y HA -0.186 4.846 4.550 0.804 0.000 0.284 140 Y C 1.900 177.732 175.900 -0.113 0.000 1.143 140 Y CA 1.884 59.864 58.100 -0.199 0.000 1.135 140 Y CB -0.150 38.017 38.460 -0.488 0.000 0.980 140 Y HN 0.039 nan 8.280 nan 0.000 0.499 141 I N -0.460 120.079 120.570 -0.051 0.000 2.179 141 I HA -0.373 4.280 4.170 0.804 0.000 0.242 141 I C 2.246 178.372 176.117 0.014 0.000 1.088 141 I CA 1.873 63.147 61.300 -0.044 0.000 1.357 141 I CB -0.575 37.414 38.000 -0.019 0.000 1.051 141 I HN 0.359 nan 8.210 nan 0.000 0.409 142 H N -0.308 118.736 119.070 -0.043 0.000 2.421 142 H HA -0.129 4.906 4.556 0.799 0.000 0.298 142 H C 2.474 177.780 175.328 -0.036 0.000 1.087 142 H CA 1.212 57.248 56.048 -0.021 0.000 1.330 142 H CB 0.099 29.861 29.762 0.000 0.000 1.388 142 H HN 0.386 nan 8.280 nan 0.000 0.526 143 S N 0.474 116.204 115.700 0.049 0.000 2.453 143 S HA -0.003 4.950 4.470 0.804 0.000 0.231 143 S C 2.049 176.629 174.600 -0.034 0.000 1.005 143 S CA 0.517 58.714 58.200 -0.006 0.000 0.949 143 S CB 0.091 63.268 63.200 -0.038 0.000 0.774 143 S HN 0.394 nan 8.310 nan 0.000 0.510 144 A N 1.410 124.189 122.820 -0.069 0.000 2.278 144 A HA 0.214 5.017 4.320 0.804 0.000 0.212 144 A C 0.415 178.018 177.584 0.032 0.000 1.213 144 A CA 0.342 52.364 52.037 -0.023 0.000 0.840 144 A CB -0.484 18.477 19.000 -0.065 0.000 0.866 144 A HN 0.468 nan 8.150 nan 0.000 0.489 145 D N -0.917 119.505 120.400 0.036 0.000 2.723 145 D HA -0.158 4.964 4.640 0.804 0.000 0.236 145 D C -0.355 175.983 176.300 0.063 0.000 1.138 145 D CA 1.017 55.043 54.000 0.044 0.000 0.676 145 D CB -1.599 39.223 40.800 0.037 0.000 1.069 145 D HN 0.548 nan 8.370 nan 0.000 0.430 146 I N 0.577 121.190 120.570 0.072 0.000 2.441 146 I HA 0.401 5.054 4.170 0.804 0.000 0.295 146 I C 0.706 176.918 176.117 0.158 0.000 0.994 146 I CA -0.861 60.483 61.300 0.073 0.000 1.144 146 I CB 1.706 39.700 38.000 -0.010 0.000 1.314 146 I HN -0.132 nan 8.210 nan 0.000 0.445 147 I N 4.666 125.322 120.570 0.142 0.000 2.404 147 I HA 0.212 4.864 4.170 0.804 0.000 0.293 147 I C 0.867 177.100 176.117 0.193 0.000 0.992 147 I CA -0.417 61.004 61.300 0.202 0.000 1.149 147 I CB 1.715 39.826 38.000 0.185 0.000 1.315 147 I HN 0.672 nan 8.210 nan 0.000 0.446 148 H N 5.881 125.038 119.070 0.145 0.000 2.307 148 H HA 0.013 5.052 4.556 0.805 0.000 0.303 148 H C 1.122 176.487 175.328 0.062 0.000 1.073 148 H CA 2.001 58.093 56.048 0.074 0.000 1.338 148 H CB 0.286 30.074 29.762 0.044 0.000 1.389 148 H HN 0.596 nan 8.280 nan 0.000 0.503 149 R N -1.724 118.940 120.500 0.274 0.000 3.749 149 R HA -0.201 4.621 4.340 0.804 0.000 0.476 149 R C -0.404 175.996 176.300 0.167 0.000 0.814 149 R CA 1.550 57.733 56.100 0.139 0.000 1.494 149 R CB -1.682 28.663 30.300 0.075 0.000 2.164 149 R HN 0.452 nan 8.270 nan 0.000 0.473 150 D N 0.199 120.834 120.400 0.392 0.000 2.740 150 D HA 0.259 5.381 4.640 0.804 0.000 0.301 150 D C -0.614 175.781 176.300 0.157 0.000 1.408 150 D CA -0.200 53.964 54.000 0.274 0.000 0.808 150 D CB 0.525 41.465 40.800 0.234 0.000 1.128 150 D HN 0.045 nan 8.370 nan 0.000 0.465 151 L N 2.064 123.257 121.223 -0.051 0.000 2.462 151 L HA 0.260 5.082 4.340 0.804 0.000 0.272 151 L C 0.341 177.082 176.870 -0.214 0.000 1.166 151 L CA 0.637 55.301 54.840 -0.294 0.000 0.880 151 L CB 0.198 42.083 42.059 -0.290 0.000 1.142 151 L HN 0.087 nan 8.230 nan 0.000 0.473 152 K N 2.112 122.309 120.400 -0.338 0.000 2.625 152 K HA 0.385 5.187 4.320 0.804 0.000 0.284 152 K C -2.781 173.546 176.600 -0.454 0.000 0.984 152 K CA -1.516 54.376 56.287 -0.658 0.000 0.865 152 K CB 1.138 33.300 32.500 -0.564 0.000 1.468 152 K HN -0.098 nan 8.250 nan 0.000 0.407 153 P HA -0.284 nan 4.420 nan 0.000 0.216 153 P C 1.244 178.448 177.300 -0.160 0.000 1.154 153 P CA 2.164 65.118 63.100 -0.242 0.000 0.865 153 P CB 0.050 31.652 31.700 -0.163 0.000 0.789 154 S N -1.730 113.869 115.700 -0.167 0.000 2.474 154 S HA -0.113 4.839 4.470 0.804 0.000 0.235 154 S C 1.445 176.009 174.600 -0.060 0.000 0.997 154 S CA 1.096 59.199 58.200 -0.162 0.000 0.949 154 S CB -1.422 61.639 63.200 -0.232 0.000 0.766 154 S HN 0.254 nan 8.310 nan 0.000 0.517 155 N N 0.538 119.233 118.700 -0.009 0.000 2.314 155 N HA 0.339 5.562 4.740 0.804 0.000 0.200 155 N C -1.020 174.523 175.510 0.056 0.000 1.135 155 N CA -0.043 53.080 53.050 0.121 0.000 0.835 155 N CB 0.174 38.720 38.487 0.097 0.000 0.989 155 N HN 0.373 nan 8.380 nan 0.000 0.478 156 L N 1.021 122.248 121.223 0.006 0.000 2.406 156 L HA 0.559 5.382 4.340 0.804 0.000 0.270 156 L C -0.580 176.290 176.870 0.001 0.000 0.982 156 L CA -0.795 54.025 54.840 -0.033 0.000 0.843 156 L CB 1.684 43.682 42.059 -0.101 0.000 1.225 156 L HN -0.085 nan 8.230 nan 0.000 0.412 157 A N 3.696 126.529 122.820 0.023 0.000 2.327 157 A HA 0.811 5.614 4.320 0.804 0.000 0.283 157 A C -0.419 177.161 177.584 -0.006 0.000 1.127 157 A CA -0.385 51.674 52.037 0.037 0.000 0.810 157 A CB 1.077 20.112 19.000 0.058 0.000 1.066 157 A HN 0.417 nan 8.150 nan 0.000 0.492 158 V N 3.839 123.755 119.914 0.002 0.000 2.569 158 V HA 0.287 4.889 4.120 0.804 0.000 0.301 158 V C -0.386 175.720 176.094 0.021 0.000 1.044 158 V CA -1.000 61.296 62.300 -0.006 0.000 0.874 158 V CB 1.509 33.327 31.823 -0.009 0.000 1.002 158 V HN 1.107 nan 8.190 nan 0.000 0.424 159 N N 2.825 121.536 118.700 0.019 0.000 2.418 159 N HA 0.242 5.464 4.740 0.804 0.000 0.283 159 N C 0.654 176.193 175.510 0.049 0.000 1.267 159 N CA -0.588 52.480 53.050 0.029 0.000 0.975 159 N CB 0.628 39.122 38.487 0.012 0.000 1.167 159 N HN 0.566 nan 8.380 nan 0.000 0.581 160 E N -1.679 118.546 120.200 0.042 0.000 2.338 160 E HA -0.142 4.690 4.350 0.804 0.000 0.197 160 E C -0.196 176.434 176.600 0.051 0.000 1.007 160 E CA 0.740 57.166 56.400 0.044 0.000 0.849 160 E CB -0.032 29.687 29.700 0.032 0.000 0.774 160 E HN 0.532 nan 8.360 nan 0.000 0.506 161 D N -0.525 119.912 120.400 0.062 0.000 2.325 161 D HA 0.053 5.175 4.640 0.804 0.000 0.225 161 D C -0.049 176.355 176.300 0.174 0.000 1.096 161 D CA 0.032 54.085 54.000 0.089 0.000 0.844 161 D CB 0.138 40.983 40.800 0.074 0.000 0.925 161 D HN -0.175 nan 8.370 nan 0.000 0.513 162 S N -0.040 115.758 115.700 0.164 0.000 3.445 162 S HA -0.245 4.708 4.470 0.804 0.000 0.319 162 S C 0.099 174.757 174.600 0.098 0.000 1.209 162 S CA 0.592 58.928 58.200 0.227 0.000 0.934 162 S CB -1.436 62.028 63.200 0.439 0.000 0.999 162 S HN 0.510 nan 8.310 nan 0.000 0.582 163 E N 0.152 120.388 120.200 0.061 0.000 2.313 163 E HA 0.536 5.369 4.350 0.804 0.000 0.276 163 E C -0.047 176.495 176.600 -0.096 0.000 1.031 163 E CA -0.234 56.141 56.400 -0.041 0.000 0.857 163 E CB 0.979 30.683 29.700 0.008 0.000 1.040 163 E HN 0.418 nan 8.360 nan 0.000 0.408 164 L N 2.683 123.806 121.223 -0.167 0.000 2.346 164 L HA 0.494 5.316 4.340 0.804 0.000 0.274 164 L C -1.163 175.640 176.870 -0.111 0.000 1.007 164 L CA -0.563 54.188 54.840 -0.148 0.000 0.818 164 L CB 1.047 42.973 42.059 -0.221 0.000 1.284 164 L HN 0.385 nan 8.230 nan 0.000 0.424 165 K N 5.321 125.677 120.400 -0.074 0.000 2.378 165 K HA 0.518 5.321 4.320 0.804 0.000 0.252 165 K C -1.170 175.404 176.600 -0.043 0.000 0.931 165 K CA -0.635 55.622 56.287 -0.051 0.000 0.794 165 K CB 2.316 34.801 32.500 -0.025 0.000 1.181 165 K HN 0.532 nan 8.250 nan 0.000 0.425 166 I N 5.533 126.075 120.570 -0.046 0.000 2.471 166 I HA 0.127 4.780 4.170 0.804 0.000 0.286 166 I C -0.007 176.130 176.117 0.032 0.000 1.079 166 I CA -0.244 61.041 61.300 -0.025 0.000 1.398 166 I CB 0.058 38.031 38.000 -0.044 0.000 1.403 166 I HN 0.423 nan 8.210 nan 0.000 0.530 167 L N 3.669 124.940 121.223 0.079 0.000 2.223 167 L HA 0.808 5.631 4.340 0.804 0.000 0.243 167 L C -1.135 175.845 176.870 0.183 0.000 1.105 167 L CA -0.777 54.103 54.840 0.066 0.000 0.943 167 L CB 1.234 43.263 42.059 -0.050 0.000 1.542 167 L HN 0.216 nan 8.230 nan 0.000 0.437 168 D N -1.115 119.307 120.400 0.037 0.000 2.375 168 D HA 0.347 5.469 4.640 0.804 0.000 0.241 168 D C -0.178 176.123 176.300 0.003 0.000 1.361 168 D CA -0.294 53.741 54.000 0.057 0.000 0.995 168 D CB 0.880 41.597 40.800 -0.139 0.000 1.312 168 D HN 0.504 nan 8.370 nan 0.000 0.576 169 F N 2.150 122.093 119.950 -0.012 0.000 2.451 169 F HA 0.140 5.151 4.527 0.808 0.000 0.299 169 F C 1.924 177.695 175.800 -0.049 0.000 1.101 169 F CA 1.459 59.441 58.000 -0.030 0.000 1.436 169 F CB 0.035 39.021 39.000 -0.025 0.000 1.074 169 F HN 0.613 nan 8.300 nan 0.000 0.553 184 A N 2.985 124.964 122.820 -1.402 0.000 2.388 184 A HA 0.598 5.400 4.320 0.804 0.000 0.257 184 A C 1.300 178.599 177.584 -0.475 0.000 1.095 184 A CA 0.549 52.013 52.037 -0.956 0.000 0.791 184 A CB 0.781 19.078 19.000 -1.172 0.000 1.029 184 A HN 0.878 nan 8.150 nan 0.000 0.489 185 T N 1.089 115.540 114.554 -0.172 0.000 2.867 185 T HA -0.151 4.682 4.350 0.804 0.000 0.268 185 T C 2.009 176.767 174.700 0.096 0.000 1.057 185 T CA 1.803 63.933 62.100 0.049 0.000 1.136 185 T CB -0.253 68.630 68.868 0.025 0.000 0.874 185 T HN 0.831 nan 8.240 nan 0.000 0.466 186 R N -0.040 120.444 120.500 -0.027 0.000 2.148 186 R HA -0.089 4.734 4.340 0.804 0.000 0.227 186 R C 1.715 178.108 176.300 0.155 0.000 1.103 186 R CA 1.141 57.250 56.100 0.015 0.000 0.983 186 R CB -0.612 29.687 30.300 -0.000 0.000 0.874 186 R HN 0.358 nan 8.270 nan 0.000 0.451 187 W N 0.610 121.889 121.300 -0.035 0.000 2.364 187 W HA -0.088 5.054 4.660 0.804 0.000 0.281 187 W C 0.812 177.138 176.519 -0.322 0.000 1.219 187 W CA 0.433 57.641 57.345 -0.229 0.000 1.220 187 W CB -0.629 28.548 29.460 -0.472 0.000 1.127 187 W HN 0.189 nan 8.180 nan 0.000 0.556 188 Y N -1.040 119.479 120.300 0.366 0.000 2.481 188 Y HA 0.270 5.303 4.550 0.805 0.000 0.247 188 Y C 1.212 177.320 175.900 0.347 0.000 1.151 188 Y CA -0.464 57.828 58.100 0.319 0.000 1.238 188 Y CB -0.098 38.476 38.460 0.190 0.000 1.179 188 Y HN -0.435 nan 8.280 nan 0.000 0.524 189 R N 1.511 122.200 120.500 0.315 0.000 2.390 189 R HA 0.518 5.340 4.340 0.804 0.000 0.291 189 R C 0.234 176.462 176.300 -0.120 0.000 1.070 189 R CA -0.303 55.860 56.100 0.105 0.000 1.014 189 R CB 1.006 31.274 30.300 -0.052 0.000 1.007 189 R HN 0.161 nan 8.270 nan 0.000 0.466 190 A N 5.205 127.812 122.820 -0.354 0.000 2.483 190 A HA 0.136 4.939 4.320 0.804 0.000 0.238 190 A C -1.195 175.878 177.584 -0.852 0.000 1.070 190 A CA -1.030 50.388 52.037 -1.031 0.000 0.770 190 A CB 0.002 18.642 19.000 -0.600 0.000 1.008 190 A HN 0.521 nan 8.150 nan 0.000 0.497 191 P HA -0.205 nan 4.420 nan 0.000 0.221 191 P C 0.931 177.965 177.300 -0.444 0.000 1.145 191 P CA 1.526 64.233 63.100 -0.655 0.000 0.795 191 P CB 0.108 31.405 31.700 -0.671 0.000 0.775 192 E N 0.489 120.370 120.200 -0.532 0.000 2.208 192 E HA -0.090 4.742 4.350 0.804 0.000 0.193 192 E C 2.076 178.611 176.600 -0.108 0.000 0.988 192 E CA 0.783 56.902 56.400 -0.468 0.000 0.828 192 E CB -1.053 28.081 29.700 -0.944 0.000 0.763 192 E HN 0.321 nan 8.360 nan 0.000 0.478 193 I N 0.636 121.073 120.570 -0.221 0.000 2.500 193 I HA -0.173 4.480 4.170 0.804 0.000 0.252 193 I C 2.546 178.600 176.117 -0.104 0.000 1.142 193 I CA 0.561 61.767 61.300 -0.157 0.000 1.451 193 I CB -0.296 37.519 38.000 -0.308 0.000 1.093 193 I HN -0.013 nan 8.210 nan 0.000 0.430 194 M N 1.059 120.547 119.600 -0.186 0.000 2.073 194 M HA -0.189 4.774 4.480 0.804 0.000 0.258 194 M C 2.412 178.710 176.300 -0.004 0.000 1.070 194 M CA 1.684 56.885 55.300 -0.165 0.000 1.103 194 M CB -1.520 30.954 32.600 -0.210 0.000 1.321 194 M HN 0.336 nan 8.290 nan 0.000 0.405 195 L N 0.313 121.568 121.223 0.053 0.000 2.693 195 L HA 0.114 4.937 4.340 0.804 0.000 0.242 195 L C 1.019 177.989 176.870 0.165 0.000 1.157 195 L CA 1.048 55.975 54.840 0.145 0.000 0.929 195 L CB -2.517 39.736 42.059 0.323 0.000 1.103 195 L HN 0.680 nan 8.230 nan 0.000 0.430 196 N N -0.805 117.977 118.700 0.138 0.000 2.716 196 N HA -0.241 4.982 4.740 0.804 0.000 0.250 196 N C 0.030 175.634 175.510 0.157 0.000 1.033 196 N CA 0.512 53.639 53.050 0.127 0.000 0.727 196 N CB -1.589 36.933 38.487 0.059 0.000 0.950 196 N HN 0.764 nan 8.380 nan 0.000 0.541 197 W N 0.892 122.185 121.300 -0.012 0.000 2.293 197 W HA -0.122 5.020 4.660 0.803 0.000 0.342 197 W C 2.039 178.537 176.519 -0.034 0.000 1.274 197 W CA 0.306 57.620 57.345 -0.051 0.000 1.290 197 W CB 0.213 29.629 29.460 -0.073 0.000 1.176 197 W HN 0.237 nan 8.180 nan 0.000 0.570 198 M N 3.075 122.626 119.600 -0.081 0.000 2.066 198 M HA -0.139 4.824 4.480 0.804 0.000 0.259 198 M C 0.843 177.132 176.300 -0.018 0.000 1.074 198 M CA 1.887 57.156 55.300 -0.051 0.000 1.114 198 M CB -1.484 31.069 32.600 -0.078 0.000 1.306 198 M HN 0.393 nan 8.290 nan 0.000 0.411 199 H N -0.919 118.182 119.070 0.052 0.000 2.615 199 H HA 0.637 5.675 4.556 0.804 0.000 0.346 199 H C -1.467 173.876 175.328 0.026 0.000 1.200 199 H CA -0.923 55.055 56.048 -0.117 0.000 1.264 199 H CB 1.121 30.857 29.762 -0.043 0.000 1.699 199 H HN 0.421 nan 8.280 nan 0.000 0.567 200 Y N -1.195 119.246 120.300 0.235 0.000 2.625 200 Y HA 0.345 5.376 4.550 0.802 0.000 0.338 200 Y C -0.719 175.259 175.900 0.131 0.000 1.123 200 Y CA -1.365 56.809 58.100 0.123 0.000 1.046 200 Y CB 0.803 39.261 38.460 -0.003 0.000 1.299 200 Y HN 0.648 nan 8.280 nan 0.000 0.464 201 N N 0.199 119.055 118.700 0.261 0.000 2.463 201 N HA 0.180 5.402 4.740 0.804 0.000 0.270 201 N C 0.511 176.068 175.510 0.078 0.000 1.205 201 N CA -0.367 52.758 53.050 0.125 0.000 0.974 201 N CB 1.225 39.753 38.487 0.068 0.000 1.197 201 N HN 0.818 nan 8.380 nan 0.000 0.504 202 Q N -0.784 118.982 119.800 -0.058 0.000 2.234 202 Q HA -0.152 4.670 4.340 0.804 0.000 0.206 202 Q C 1.167 177.060 176.000 -0.179 0.000 0.980 202 Q CA 1.737 57.370 55.803 -0.284 0.000 0.869 202 Q CB -0.215 28.134 28.738 -0.648 0.000 0.912 202 Q HN 0.844 nan 8.270 nan 0.000 0.436 203 T N -2.103 112.426 114.554 -0.043 0.000 3.163 203 T HA -0.029 4.804 4.350 0.804 0.000 0.260 203 T C 1.823 176.581 174.700 0.097 0.000 1.156 203 T CA 0.702 62.835 62.100 0.055 0.000 1.072 203 T CB -0.502 68.406 68.868 0.065 0.000 0.937 203 T HN 0.248 nan 8.240 nan 0.000 0.528 204 V N 0.004 119.951 119.914 0.055 0.000 2.380 204 V HA -0.185 4.418 4.120 0.804 0.000 0.251 204 V C 2.094 178.276 176.094 0.147 0.000 1.063 204 V CA 2.050 64.373 62.300 0.038 0.000 1.055 204 V CB -0.818 30.946 31.823 -0.098 0.000 0.657 204 V HN 0.278 nan 8.190 nan 0.000 0.455 205 D N 0.247 120.751 120.400 0.174 0.000 2.183 205 D HA 0.000 5.123 4.640 0.804 0.000 0.203 205 D C 2.182 178.595 176.300 0.188 0.000 0.969 205 D CA 1.147 55.269 54.000 0.205 0.000 0.842 205 D CB -0.057 40.942 40.800 0.332 0.000 0.957 205 D HN 0.419 nan 8.370 nan 0.000 0.484 206 I N 0.364 121.060 120.570 0.210 0.000 2.252 206 I HA -0.215 4.437 4.170 0.804 0.000 0.245 206 I C 2.399 178.623 176.117 0.179 0.000 1.102 206 I CA 0.678 62.076 61.300 0.164 0.000 1.385 206 I CB -1.038 37.055 38.000 0.155 0.000 1.064 206 I HN 0.277 nan 8.210 nan 0.000 0.414 207 W N 2.359 123.692 121.300 0.056 0.000 2.301 207 W HA -0.316 4.825 4.660 0.802 0.000 0.325 207 W C 2.633 179.215 176.519 0.104 0.000 1.250 207 W CA 2.401 59.790 57.345 0.073 0.000 1.261 207 W CB -0.379 29.106 29.460 0.042 0.000 1.157 207 W HN 0.135 nan 8.180 nan 0.000 0.473 208 S N 0.781 116.686 115.700 0.342 0.000 2.365 208 S HA -0.229 4.724 4.470 0.804 0.000 0.225 208 S C 1.812 176.472 174.600 0.101 0.000 1.039 208 S CA 2.020 60.373 58.200 0.255 0.000 1.033 208 S CB -1.051 62.273 63.200 0.207 0.000 0.887 208 S HN 0.172 nan 8.310 nan 0.000 0.447 209 V N 1.982 121.920 119.914 0.039 0.000 2.332 209 V HA -0.200 4.403 4.120 0.804 0.000 0.248 209 V C 2.675 178.743 176.094 -0.043 0.000 1.055 209 V CA 1.975 64.266 62.300 -0.016 0.000 1.038 209 V CB -1.697 30.115 31.823 -0.018 0.000 0.651 209 V HN 0.607 nan 8.190 nan 0.000 0.450 210 G N -1.098 107.649 108.800 -0.088 0.000 2.446 210 G HA2 -0.292 4.150 3.960 0.804 0.000 0.217 210 G HA3 -0.292 4.150 3.960 0.804 0.000 0.217 210 G C 1.735 176.509 174.900 -0.209 0.000 1.168 210 G CA 1.402 46.391 45.100 -0.184 0.000 0.771 210 G HN 0.546 nan 8.290 nan 0.000 0.551 211 C N 0.240 119.430 119.300 -0.184 0.000 2.429 211 C HA 0.050 4.993 4.460 0.804 0.000 0.277 211 C C 2.859 177.891 174.990 0.070 0.000 1.262 211 C CA 0.516 59.485 59.018 -0.082 0.000 1.733 211 C CB -1.000 26.801 27.740 0.101 0.000 2.010 211 C HN 0.475 nan 8.230 nan 0.000 0.483 212 I N 0.408 121.054 120.570 0.127 0.000 2.163 212 I HA -0.277 4.376 4.170 0.804 0.000 0.240 212 I C 2.671 178.788 176.117 -0.001 0.000 1.081 212 I CA 1.756 63.105 61.300 0.082 0.000 1.353 212 I CB -0.504 37.480 38.000 -0.027 0.000 1.054 212 I HN 0.350 nan 8.210 nan 0.000 0.407 213 M N 0.908 120.482 119.600 -0.044 0.000 2.082 213 M HA -0.274 4.688 4.480 0.804 0.000 0.258 213 M C 2.467 178.698 176.300 -0.115 0.000 1.069 213 M CA 2.373 57.631 55.300 -0.069 0.000 1.102 213 M CB -0.199 32.351 32.600 -0.083 0.000 1.336 213 M HN 0.284 nan 8.290 nan 0.000 0.404 214 A N 0.143 122.860 122.820 -0.172 0.000 1.884 214 A HA -0.307 4.495 4.320 0.804 0.000 0.219 214 A C 1.957 179.520 177.584 -0.035 0.000 1.197 214 A CA 2.381 54.321 52.037 -0.162 0.000 0.637 214 A CB -1.167 17.748 19.000 -0.141 0.000 0.827 214 A HN 0.759 nan 8.150 nan 0.000 0.450 215 E N -0.321 119.864 120.200 -0.024 0.000 2.110 215 E HA -0.147 4.685 4.350 0.804 0.000 0.193 215 E C 1.938 178.542 176.600 0.006 0.000 0.988 215 E CA 1.069 57.471 56.400 0.004 0.000 0.804 215 E CB -0.212 29.530 29.700 0.069 0.000 0.745 215 E HN 0.655 nan 8.360 nan 0.000 0.458 216 L N 0.430 121.650 121.223 -0.005 0.000 2.141 216 L HA -0.172 4.651 4.340 0.804 0.000 0.209 216 L C 2.470 179.343 176.870 0.005 0.000 1.094 216 L CA 0.716 55.550 54.840 -0.009 0.000 0.763 216 L CB -0.347 41.694 42.059 -0.030 0.000 0.908 216 L HN 0.259 nan 8.230 nan 0.000 0.437 217 L N -0.546 120.676 121.223 -0.001 0.000 2.109 217 L HA -0.119 4.704 4.340 0.804 0.000 0.207 217 L C 2.583 179.477 176.870 0.040 0.000 1.086 217 L CA 1.762 56.611 54.840 0.015 0.000 0.760 217 L CB -0.569 41.473 42.059 -0.030 0.000 0.910 217 L HN 0.416 nan 8.230 nan 0.000 0.437 218 T N -4.819 109.760 114.554 0.042 0.000 3.022 218 T HA 0.219 5.052 4.350 0.804 0.000 0.250 218 T C 1.493 176.194 174.700 0.001 0.000 1.060 218 T CA 0.451 62.569 62.100 0.030 0.000 1.013 218 T CB 0.654 69.536 68.868 0.024 0.000 0.982 218 T HN 0.381 nan 8.240 nan 0.000 0.508 219 G N 1.915 110.717 108.800 0.003 0.000 2.166 219 G HA2 -0.273 4.170 3.960 0.804 0.000 0.260 219 G HA3 -0.273 4.170 3.960 0.804 0.000 0.260 219 G C 0.028 174.915 174.900 -0.022 0.000 0.986 219 G CA 0.226 45.324 45.100 -0.002 0.000 0.683 219 G HN 0.731 nan 8.290 nan 0.000 0.527 220 R N -0.251 120.222 120.500 -0.046 0.000 2.686 220 R HA 0.507 5.330 4.340 0.804 0.000 0.286 220 R C -0.200 176.024 176.300 -0.127 0.000 0.969 220 R CA -0.639 55.405 56.100 -0.093 0.000 0.898 220 R CB 1.207 31.431 30.300 -0.127 0.000 1.183 220 R HN 0.118 nan 8.270 nan 0.000 0.456 221 T N 3.268 117.715 114.554 -0.180 0.000 2.871 221 T HA -0.048 4.784 4.350 0.804 0.000 0.296 221 T C 1.324 175.804 174.700 -0.367 0.000 0.998 221 T CA -0.044 61.888 62.100 -0.280 0.000 1.162 221 T CB 0.411 68.961 68.868 -0.530 0.000 0.947 221 T HN 0.349 nan 8.240 nan 0.000 0.536 222 L N 3.382 124.358 121.223 -0.411 0.000 2.044 222 L HA 0.257 5.079 4.340 0.804 0.000 0.205 222 L C 0.429 176.846 176.870 -0.754 0.000 1.075 222 L CA 1.630 56.083 54.840 -0.645 0.000 0.747 222 L CB -0.180 41.375 42.059 -0.840 0.000 0.903 222 L HN 0.700 nan 8.230 nan 0.000 0.435 223 F N 1.168 120.953 119.950 -0.276 0.000 2.550 223 F HA 0.368 5.377 4.527 0.803 0.000 0.348 223 F C -2.009 173.522 175.800 -0.447 0.000 1.219 223 F CA -1.654 56.200 58.000 -0.243 0.000 1.203 223 F CB 0.695 39.653 39.000 -0.071 0.000 1.436 223 F HN 0.008 nan 8.300 nan 0.000 0.541 224 P HA 0.100 nan 4.420 nan 0.000 0.220 224 P C 0.567 177.616 177.300 -0.419 0.000 1.806 224 P CA 0.181 62.593 63.100 -1.147 0.000 0.976 224 P CB 0.175 31.251 31.700 -1.039 0.000 1.952 225 G N 1.330 110.114 108.800 -0.027 0.000 2.340 225 G HA2 0.118 4.560 3.960 0.804 0.000 0.245 225 G HA3 0.118 4.560 3.960 0.804 0.000 0.245 225 G C 1.278 176.380 174.900 0.336 0.000 1.294 225 G CA -0.041 45.167 45.100 0.179 0.000 0.896 225 G HN 0.346 nan 8.290 nan 0.000 0.522 226 T N -0.847 113.834 114.554 0.211 0.000 2.995 226 T HA 0.079 4.912 4.350 0.804 0.000 0.269 226 T C 0.631 175.438 174.700 0.178 0.000 1.091 226 T CA 1.324 63.545 62.100 0.202 0.000 1.128 226 T CB -0.284 68.656 68.868 0.120 0.000 0.891 226 T HN 0.741 nan 8.240 nan 0.000 0.492 227 D N -1.876 118.632 120.400 0.180 0.000 3.103 227 D HA 0.243 5.366 4.640 0.804 0.000 0.337 227 D C 0.553 177.012 176.300 0.265 0.000 1.356 227 D CA -0.909 53.203 54.000 0.188 0.000 0.951 227 D CB 0.071 40.924 40.800 0.089 0.000 1.438 227 D HN 0.038 nan 8.370 nan 0.000 0.562 228 H N -0.980 118.105 119.070 0.025 0.000 2.448 228 H HA 0.100 5.139 4.556 0.804 0.000 0.292 228 H C 1.309 176.632 175.328 -0.008 0.000 1.035 228 H CA 0.308 56.360 56.048 0.006 0.000 1.349 228 H CB 0.385 30.138 29.762 -0.016 0.000 1.425 228 H HN 0.196 nan 8.280 nan 0.000 0.539 229 I N 1.030 121.671 120.570 0.119 0.000 2.286 229 I HA -0.194 4.459 4.170 0.804 0.000 0.245 229 I C 2.120 178.278 176.117 0.068 0.000 1.104 229 I CA 1.154 62.490 61.300 0.060 0.000 1.397 229 I CB -0.822 37.197 38.000 0.031 0.000 1.072 229 I HN 0.231 nan 8.210 nan 0.000 0.417 230 D N 0.422 120.867 120.400 0.075 0.000 2.149 230 D HA -0.267 4.855 4.640 0.804 0.000 0.198 230 D C 2.144 178.476 176.300 0.053 0.000 0.990 230 D CA 1.329 55.370 54.000 0.067 0.000 0.839 230 D CB 0.154 41.002 40.800 0.079 0.000 0.948 230 D HN 0.164 nan 8.370 nan 0.000 0.460 231 Q N -0.144 119.691 119.800 0.059 0.000 2.046 231 Q HA -0.030 4.792 4.340 0.804 0.000 0.200 231 Q C 2.250 178.208 176.000 -0.071 0.000 0.975 231 Q CA 1.100 56.914 55.803 0.018 0.000 0.836 231 Q CB -0.450 28.300 28.738 0.019 0.000 0.896 231 Q HN 0.363 nan 8.270 nan 0.000 0.428 232 L N 0.480 121.671 121.223 -0.054 0.000 2.042 232 L HA -0.251 4.572 4.340 0.804 0.000 0.210 232 L C 2.537 179.383 176.870 -0.039 0.000 1.076 232 L CA 1.974 56.777 54.840 -0.061 0.000 0.749 232 L CB -0.631 41.440 42.059 0.021 0.000 0.893 232 L HN 0.379 nan 8.230 nan 0.000 0.432 233 K N 0.567 120.973 120.400 0.009 0.000 2.009 233 K HA -0.214 4.589 4.320 0.804 0.000 0.210 233 K C 2.138 178.735 176.600 -0.005 0.000 1.049 233 K CA 1.451 57.749 56.287 0.020 0.000 0.929 233 K CB -0.127 32.396 32.500 0.038 0.000 0.714 233 K HN 0.258 nan 8.250 nan 0.000 0.440 234 L N 0.772 121.988 121.223 -0.011 0.000 2.083 234 L HA -0.176 4.646 4.340 0.804 0.000 0.209 234 L C 2.495 179.336 176.870 -0.048 0.000 1.083 234 L CA 0.983 55.840 54.840 0.028 0.000 0.752 234 L CB -0.364 41.755 42.059 0.100 0.000 0.899 234 L HN 0.235 nan 8.230 nan 0.000 0.433 235 I N -0.240 120.116 120.570 -0.358 0.000 2.179 235 I HA -0.312 4.340 4.170 0.804 0.000 0.242 235 I C 2.395 178.432 176.117 -0.134 0.000 1.088 235 I CA 1.373 62.303 61.300 -0.617 0.000 1.357 235 I CB -0.223 37.442 38.000 -0.558 0.000 1.051 235 I HN 0.197 nan 8.210 nan 0.000 0.409 236 L N 0.119 121.303 121.223 -0.065 0.000 2.191 236 L HA -0.188 4.634 4.340 0.804 0.000 0.212 236 L C 2.689 179.584 176.870 0.042 0.000 1.103 236 L CA 1.006 55.851 54.840 0.009 0.000 0.769 236 L CB -0.575 41.486 42.059 0.003 0.000 0.908 236 L HN 0.252 nan 8.230 nan 0.000 0.438 237 R N 0.258 120.782 120.500 0.040 0.000 2.081 237 R HA -0.205 4.617 4.340 0.804 0.000 0.235 237 R C 2.270 178.616 176.300 0.076 0.000 1.131 237 R CA 1.438 57.568 56.100 0.051 0.000 0.960 237 R CB -0.099 30.227 30.300 0.044 0.000 0.856 237 R HN 0.202 nan 8.270 nan 0.000 0.436 238 L N 0.117 121.416 121.223 0.127 0.000 2.049 238 L HA -0.060 4.762 4.340 0.804 0.000 0.203 238 L C 2.022 179.027 176.870 0.224 0.000 1.074 238 L CA 1.568 56.486 54.840 0.130 0.000 0.749 238 L CB -0.166 41.995 42.059 0.170 0.000 0.907 238 L HN 0.138 nan 8.230 nan 0.000 0.439 239 V N -2.049 118.022 119.914 0.262 0.000 3.608 239 V HA 0.520 5.123 4.120 0.804 0.000 0.269 239 V C 0.992 177.201 176.094 0.191 0.000 1.245 239 V CA 0.205 62.695 62.300 0.316 0.000 1.138 239 V CB -1.303 30.738 31.823 0.363 0.000 0.841 239 V HN 0.712 nan 8.190 nan 0.000 0.451 240 G N 0.988 109.866 108.800 0.130 0.000 2.730 240 G HA2 -0.041 4.402 3.960 0.804 0.000 0.686 240 G HA3 -0.041 4.402 3.960 0.804 0.000 0.686 240 G C -0.197 174.737 174.900 0.057 0.000 1.343 240 G CA -0.167 44.983 45.100 0.082 0.000 0.826 240 G HN 1.502 nan 8.290 nan 0.000 0.582 241 T N -0.128 114.445 114.554 0.032 0.000 2.899 241 T HA 0.608 5.440 4.350 0.804 0.000 0.295 241 T C -1.836 172.878 174.700 0.023 0.000 1.033 241 T CA -0.708 61.401 62.100 0.015 0.000 1.084 241 T CB 1.205 70.068 68.868 -0.009 0.000 0.979 241 T HN 0.555 nan 8.240 nan 0.000 0.532 242 P HA 0.251 nan 4.420 nan 0.000 0.264 242 P C 0.596 177.912 177.300 0.027 0.000 1.183 242 P CA 0.078 63.196 63.100 0.031 0.000 0.763 242 P CB 0.042 31.767 31.700 0.042 0.000 0.807 243 G N 1.472 110.290 108.800 0.031 0.000 2.580 243 G HA2 0.359 4.802 3.960 0.804 0.000 0.278 243 G HA3 0.359 4.802 3.960 0.804 0.000 0.278 243 G C 1.073 175.990 174.900 0.029 0.000 1.212 243 G CA -0.066 45.050 45.100 0.027 0.000 0.939 243 G HN 0.493 nan 8.290 nan 0.000 0.513 244 A N -0.868 121.967 122.820 0.025 0.000 2.070 244 A HA -0.042 4.761 4.320 0.804 0.000 0.220 244 A C 2.004 179.607 177.584 0.032 0.000 1.159 244 A CA 2.012 54.065 52.037 0.026 0.000 0.656 244 A CB -0.412 18.600 19.000 0.020 0.000 0.800 244 A HN 0.796 nan 8.150 nan 0.000 0.453 245 E N -0.678 119.542 120.200 0.032 0.000 2.106 245 E HA -0.172 4.661 4.350 0.804 0.000 0.192 245 E C 1.825 178.454 176.600 0.048 0.000 0.984 245 E CA 1.245 57.667 56.400 0.037 0.000 0.806 245 E CB -0.152 29.567 29.700 0.033 0.000 0.750 245 E HN 0.462 nan 8.360 nan 0.000 0.458 246 L N 0.535 121.788 121.223 0.050 0.000 2.095 246 L HA -0.071 4.752 4.340 0.804 0.000 0.204 246 L C 2.093 179.016 176.870 0.089 0.000 1.080 246 L CA 1.062 55.941 54.840 0.066 0.000 0.759 246 L CB -0.472 41.618 42.059 0.052 0.000 0.914 246 L HN 0.241 nan 8.230 nan 0.000 0.439 247 L N 0.118 121.384 121.223 0.072 0.000 2.081 247 L HA -0.242 4.580 4.340 0.804 0.000 0.212 247 L C 2.425 179.338 176.870 0.072 0.000 1.080 247 L CA 1.666 56.550 54.840 0.073 0.000 0.754 247 L CB -1.210 40.878 42.059 0.048 0.000 0.893 247 L HN 0.374 nan 8.230 nan 0.000 0.433 248 K N -0.129 120.308 120.400 0.062 0.000 2.442 248 K HA -0.148 4.654 4.320 0.804 0.000 0.198 248 K C 1.463 178.107 176.600 0.073 0.000 1.044 248 K CA 0.766 57.087 56.287 0.056 0.000 0.948 248 K CB 0.090 32.618 32.500 0.047 0.000 0.762 248 K HN 0.441 nan 8.250 nan 0.000 0.472 249 K N 0.357 120.820 120.400 0.106 0.000 2.358 249 K HA 0.163 4.966 4.320 0.804 0.000 0.200 249 K C 0.056 176.775 176.600 0.198 0.000 1.030 249 K CA -0.102 56.273 56.287 0.147 0.000 1.097 249 K CB 0.715 33.315 32.500 0.166 0.000 0.862 249 K HN -0.063 nan 8.250 nan 0.000 0.534 250 I N 2.494 123.154 120.570 0.151 0.000 2.308 250 I HA -0.017 4.635 4.170 0.804 0.000 0.293 250 I C 1.630 177.716 176.117 -0.051 0.000 1.078 250 I CA 0.283 61.624 61.300 0.068 0.000 1.292 250 I CB 0.423 38.465 38.000 0.071 0.000 1.423 250 I HN 0.050 nan 8.210 nan 0.000 0.493 251 S N 3.708 119.324 115.700 -0.141 0.000 2.406 251 S HA -0.072 4.880 4.470 0.804 0.000 0.228 251 S C 1.121 175.626 174.600 -0.158 0.000 1.020 251 S CA 0.321 58.445 58.200 -0.127 0.000 0.965 251 S CB -0.047 63.075 63.200 -0.129 0.000 0.798 251 S HN 0.653 nan 8.310 nan 0.000 0.488 252 S N 0.919 116.466 115.700 -0.254 0.000 2.481 252 S HA 0.249 5.202 4.470 0.804 0.000 0.276 252 S C 0.832 175.362 174.600 -0.117 0.000 1.247 252 S CA -0.435 57.643 58.200 -0.204 0.000 1.053 252 S CB 0.873 63.903 63.200 -0.282 0.000 0.925 252 S HN 0.461 nan 8.310 nan 0.000 0.491 253 E N 3.373 123.526 120.200 -0.077 0.000 2.070 253 E HA -0.157 4.675 4.350 0.804 0.000 0.197 253 E C 2.196 178.781 176.600 -0.025 0.000 1.004 253 E CA 2.084 58.459 56.400 -0.041 0.000 0.805 253 E CB -0.166 29.515 29.700 -0.033 0.000 0.744 253 E HN 0.888 nan 8.360 nan 0.000 0.451 254 S N -0.017 115.662 115.700 -0.035 0.000 2.355 254 S HA -0.104 4.848 4.470 0.804 0.000 0.222 254 S C 2.252 176.865 174.600 0.021 0.000 1.031 254 S CA 1.031 59.224 58.200 -0.012 0.000 0.993 254 S CB -0.416 62.764 63.200 -0.032 0.000 0.859 254 S HN 0.300 nan 8.310 nan 0.000 0.453 255 A N 2.307 125.116 122.820 -0.018 0.000 1.902 255 A HA -0.057 4.745 4.320 0.804 0.000 0.217 255 A C 2.363 180.006 177.584 0.099 0.000 1.181 255 A CA 1.591 53.650 52.037 0.037 0.000 0.623 255 A CB -0.833 18.122 19.000 -0.076 0.000 0.818 255 A HN 0.605 nan 8.150 nan 0.000 0.443 256 R N -0.227 120.293 120.500 0.033 0.000 2.070 256 R HA -0.172 4.651 4.340 0.804 0.000 0.233 256 R C 2.322 178.651 176.300 0.049 0.000 1.137 256 R CA 1.662 57.785 56.100 0.039 0.000 0.945 256 R CB -0.417 29.888 30.300 0.008 0.000 0.845 256 R HN 0.680 nan 8.270 nan 0.000 0.430 257 N N -0.093 118.636 118.700 0.048 0.000 2.061 257 N HA -0.266 4.956 4.740 0.804 0.000 0.193 257 N C 1.823 177.377 175.510 0.073 0.000 1.030 257 N CA 1.839 54.919 53.050 0.049 0.000 0.856 257 N CB -0.322 38.193 38.487 0.045 0.000 1.023 257 N HN 0.320 nan 8.380 nan 0.000 0.424 258 Y N 1.412 121.711 120.300 -0.001 0.000 2.165 258 Y HA -0.111 4.921 4.550 0.804 0.000 0.286 258 Y C 2.345 178.252 175.900 0.012 0.000 1.155 258 Y CA 1.440 59.544 58.100 0.005 0.000 1.164 258 Y CB -0.383 38.081 38.460 0.006 0.000 0.978 258 Y HN 0.065 nan 8.280 nan 0.000 0.513 259 I N 0.269 120.816 120.570 -0.039 0.000 2.179 259 I HA -0.346 4.306 4.170 0.804 0.000 0.242 259 I C 2.394 178.435 176.117 -0.128 0.000 1.088 259 I CA 1.756 62.988 61.300 -0.113 0.000 1.357 259 I CB -0.498 37.528 38.000 0.042 0.000 1.051 259 I HN 0.254 nan 8.210 nan 0.000 0.409 260 Q N -0.023 119.740 119.800 -0.060 0.000 2.291 260 Q HA -0.140 4.683 4.340 0.804 0.000 0.206 260 Q C 2.203 178.157 176.000 -0.077 0.000 0.976 260 Q CA 1.292 57.065 55.803 -0.050 0.000 0.875 260 Q CB -0.002 28.725 28.738 -0.018 0.000 0.927 260 Q HN 0.410 nan 8.270 nan 0.000 0.450 261 S N 0.191 115.819 115.700 -0.119 0.000 2.489 261 S HA 0.050 5.003 4.470 0.804 0.000 0.228 261 S C 0.620 175.123 174.600 -0.162 0.000 0.995 261 S CA 0.125 58.253 58.200 -0.121 0.000 0.934 261 S CB 0.082 63.221 63.200 -0.102 0.000 0.771 261 S HN 0.249 nan 8.310 nan 0.000 0.522 262 L N 2.097 123.181 121.223 -0.232 0.000 2.461 262 L HA 0.120 4.943 4.340 0.804 0.000 0.272 262 L C 0.425 177.229 176.870 -0.110 0.000 1.197 262 L CA -0.111 54.603 54.840 -0.209 0.000 0.836 262 L CB 0.050 41.965 42.059 -0.240 0.000 1.105 262 L HN -0.047 nan 8.230 nan 0.000 0.477 263 T N 2.654 117.160 114.554 -0.080 0.000 2.738 263 T HA 0.058 4.890 4.350 0.804 0.000 0.293 263 T C 0.152 174.828 174.700 -0.040 0.000 0.913 263 T CA -0.231 61.840 62.100 -0.047 0.000 1.103 263 T CB 0.388 69.237 68.868 -0.032 0.000 0.880 263 T HN 0.532 nan 8.240 nan 0.000 0.526 264 Q N 4.618 124.399 119.800 -0.032 0.000 2.368 264 Q HA 0.010 4.833 4.340 0.804 0.000 0.331 264 Q C -0.498 175.497 176.000 -0.009 0.000 1.086 264 Q CA 0.638 56.429 55.803 -0.019 0.000 1.031 264 Q CB 0.326 29.057 28.738 -0.012 0.000 1.125 264 Q HN 0.481 nan 8.270 nan 0.000 0.389 265 M N 5.991 125.590 119.600 -0.001 0.000 2.393 265 M HA 0.489 5.451 4.480 0.804 0.000 0.316 265 M C -2.368 173.947 176.300 0.024 0.000 1.087 265 M CA -2.191 53.115 55.300 0.011 0.000 0.937 265 M CB 1.727 34.335 32.600 0.013 0.000 1.668 265 M HN 0.645 nan 8.290 nan 0.000 0.438 266 P HA 0.245 nan 4.420 nan 0.000 0.281 266 P C -0.856 176.482 177.300 0.063 0.000 1.249 266 P CA -0.551 62.573 63.100 0.040 0.000 0.810 266 P CB 1.040 32.760 31.700 0.033 0.000 1.008 267 K N 3.200 123.645 120.400 0.076 0.000 2.436 267 K HA 0.118 4.921 4.320 0.804 0.000 0.282 267 K C 0.295 176.974 176.600 0.132 0.000 1.044 267 K CA 0.039 56.397 56.287 0.118 0.000 1.028 267 K CB -0.014 32.547 32.500 0.102 0.000 0.919 267 K HN 0.485 nan 8.250 nan 0.000 0.474 268 M N 3.151 122.863 119.600 0.187 0.000 2.240 268 M HA 0.002 4.964 4.480 0.804 0.000 0.333 268 M C 0.747 177.214 176.300 0.278 0.000 1.110 268 M CA 0.151 55.560 55.300 0.183 0.000 1.173 268 M CB 0.429 33.107 32.600 0.131 0.000 1.458 268 M HN 0.576 nan 8.290 nan 0.000 0.458 269 N N 1.797 120.618 118.700 0.202 0.000 2.408 269 N HA 0.131 5.353 4.740 0.804 0.000 0.257 269 N C 0.063 175.778 175.510 0.342 0.000 1.064 269 N CA -0.197 52.981 53.050 0.212 0.000 0.952 269 N CB 0.529 39.080 38.487 0.107 0.000 1.093 269 N HN 0.617 nan 8.380 nan 0.000 0.490 270 F N 2.280 122.283 119.950 0.087 0.000 2.333 270 F HA -0.149 4.860 4.527 0.803 0.000 0.300 270 F C 2.397 178.319 175.800 0.203 0.000 1.083 270 F CA 0.363 58.479 58.000 0.192 0.000 1.395 270 F CB 0.189 39.339 39.000 0.251 0.000 1.056 270 F HN 0.648 nan 8.300 nan 0.000 0.529 271 A N 0.348 123.339 122.820 0.286 0.000 1.968 271 A HA -0.156 4.647 4.320 0.804 0.000 0.217 271 A C 1.696 179.344 177.584 0.106 0.000 1.169 271 A CA 1.345 53.486 52.037 0.173 0.000 0.638 271 A CB -0.485 18.578 19.000 0.105 0.000 0.812 271 A HN 0.263 nan 8.150 nan 0.000 0.446 272 N N -0.365 118.383 118.700 0.081 0.000 2.521 272 N HA 0.021 5.243 4.740 0.804 0.000 0.188 272 N C 1.173 176.654 175.510 -0.049 0.000 1.146 272 N CA 0.904 53.966 53.050 0.019 0.000 0.893 272 N CB 0.359 38.858 38.487 0.019 0.000 0.975 272 N HN 0.325 nan 8.380 nan 0.000 0.451 273 V N -0.896 118.960 119.914 -0.097 0.000 2.908 273 V HA 0.166 4.768 4.120 0.804 0.000 0.240 273 V C 0.255 176.060 176.094 -0.483 0.000 1.117 273 V CA 0.514 62.596 62.300 -0.364 0.000 1.133 273 V CB -0.048 31.390 31.823 -0.643 0.000 0.857 273 V HN 0.007 nan 8.190 nan 0.000 0.478 274 F N 1.682 121.587 119.950 -0.074 0.000 2.759 274 F HA 0.404 5.413 4.527 0.805 0.000 0.322 274 F C 0.443 176.217 175.800 -0.043 0.000 1.199 274 F CA -0.514 57.440 58.000 -0.077 0.000 1.272 274 F CB -0.124 38.829 39.000 -0.078 0.000 1.467 274 F HN -0.045 nan 8.300 nan 0.000 0.561 275 I N 1.826 122.412 120.570 0.026 0.000 2.828 275 I HA -0.038 4.615 4.170 0.804 0.000 0.292 275 I C 1.426 177.567 176.117 0.040 0.000 1.206 275 I CA 0.948 62.262 61.300 0.022 0.000 1.420 275 I CB -0.573 37.416 38.000 -0.018 0.000 1.368 275 I HN 0.769 nan 8.210 nan 0.000 0.556 276 G N 4.675 113.501 108.800 0.044 0.000 2.217 276 G HA2 -0.200 4.243 3.960 0.804 0.000 0.246 276 G HA3 -0.200 4.243 3.960 0.804 0.000 0.246 276 G C 0.522 175.452 174.900 0.050 0.000 0.990 276 G CA 0.126 45.249 45.100 0.040 0.000 0.627 276 G HN 1.027 nan 8.290 nan 0.000 0.522 277 A N 0.125 122.986 122.820 0.067 0.000 2.386 277 A HA 0.569 5.371 4.320 0.804 0.000 0.248 277 A C 0.710 178.315 177.584 0.035 0.000 1.082 277 A CA 0.472 52.541 52.037 0.052 0.000 0.789 277 A CB 0.230 19.259 19.000 0.049 0.000 1.025 277 A HN 0.938 nan 8.150 nan 0.000 0.490 278 N N 1.454 120.174 118.700 0.034 0.000 2.294 278 N HA 0.009 5.231 4.740 0.804 0.000 0.263 278 N C -1.838 173.668 175.510 -0.006 0.000 1.281 278 N CA -1.167 51.908 53.050 0.042 0.000 0.846 278 N CB 0.693 39.249 38.487 0.115 0.000 1.061 278 N HN 0.209 nan 8.380 nan 0.000 0.478 279 P HA -0.033 nan 4.420 nan 0.000 0.221 279 P C 1.368 178.655 177.300 -0.023 0.000 1.150 279 P CA 0.860 63.960 63.100 -0.001 0.000 0.800 279 P CB 0.294 32.004 31.700 0.017 0.000 0.787 280 L N -1.177 120.049 121.223 0.005 0.000 2.156 280 L HA -0.082 4.741 4.340 0.804 0.000 0.208 280 L C 2.436 179.166 176.870 -0.234 0.000 1.095 280 L CA 1.249 56.117 54.840 0.046 0.000 0.770 280 L CB -1.017 41.159 42.059 0.195 0.000 0.914 280 L HN -0.038 nan 8.230 nan 0.000 0.439 281 A N -0.116 122.393 122.820 -0.518 0.000 1.873 281 A HA -0.137 4.665 4.320 0.804 0.000 0.215 281 A C 2.328 179.568 177.584 -0.573 0.000 1.186 281 A CA 1.603 53.039 52.037 -1.002 0.000 0.616 281 A CB -0.805 17.730 19.000 -0.776 0.000 0.823 281 A HN 0.153 nan 8.150 nan 0.000 0.442 282 V N 0.727 120.446 119.914 -0.326 0.000 2.287 282 V HA -0.317 4.286 4.120 0.804 0.000 0.248 282 V C 2.354 178.351 176.094 -0.161 0.000 1.053 282 V CA 2.639 64.819 62.300 -0.200 0.000 1.027 282 V CB -0.930 30.877 31.823 -0.027 0.000 0.646 282 V HN 0.765 nan 8.190 nan 0.000 0.447 283 D N -0.389 119.930 120.400 -0.136 0.000 2.123 283 D HA -0.200 4.923 4.640 0.804 0.000 0.196 283 D C 1.955 178.155 176.300 -0.167 0.000 0.992 283 D CA 1.332 55.283 54.000 -0.082 0.000 0.833 283 D CB -0.119 40.718 40.800 0.062 0.000 0.954 283 D HN 0.305 nan 8.370 nan 0.000 0.455 284 L N 0.107 121.098 121.223 -0.386 0.000 2.056 284 L HA -0.018 4.805 4.340 0.804 0.000 0.207 284 L C 2.110 178.794 176.870 -0.311 0.000 1.078 284 L CA 1.396 55.901 54.840 -0.559 0.000 0.749 284 L CB -0.532 40.999 42.059 -0.880 0.000 0.901 284 L HN 0.185 nan 8.230 nan 0.000 0.433 285 L N -0.524 120.521 121.223 -0.297 0.000 2.081 285 L HA -0.226 4.597 4.340 0.804 0.000 0.212 285 L C 2.608 179.468 176.870 -0.017 0.000 1.080 285 L CA 1.329 56.070 54.840 -0.166 0.000 0.754 285 L CB -0.740 41.161 42.059 -0.263 0.000 0.893 285 L HN 0.350 nan 8.230 nan 0.000 0.433 286 E N 0.262 120.355 120.200 -0.179 0.000 2.153 286 E HA -0.209 4.624 4.350 0.804 0.000 0.194 286 E C 2.084 178.549 176.600 -0.226 0.000 0.988 286 E CA 1.097 57.214 56.400 -0.472 0.000 0.811 286 E CB 0.003 29.402 29.700 -0.502 0.000 0.746 286 E HN 0.522 nan 8.360 nan 0.000 0.466 287 K N -0.333 119.987 120.400 -0.134 0.000 2.305 287 K HA 0.098 4.901 4.320 0.804 0.000 0.199 287 K C 2.098 178.691 176.600 -0.012 0.000 1.047 287 K CA 0.534 56.787 56.287 -0.058 0.000 0.976 287 K CB 0.146 32.626 32.500 -0.033 0.000 0.765 287 K HN 0.063 nan 8.250 nan 0.000 0.474 288 M N 0.131 119.716 119.600 -0.026 0.000 2.325 288 M HA 0.029 4.991 4.480 0.804 0.000 0.265 288 M C 0.872 177.200 176.300 0.047 0.000 1.094 288 M CA 0.996 56.301 55.300 0.008 0.000 1.161 288 M CB 0.254 32.824 32.600 -0.049 0.000 1.358 288 M HN -0.024 nan 8.290 nan 0.000 0.446 289 L N 1.563 122.795 121.223 0.016 0.000 2.998 289 L HA 0.224 5.047 4.340 0.804 0.000 0.234 289 L C -0.631 176.418 176.870 0.298 0.000 1.350 289 L CA -0.642 54.187 54.840 -0.019 0.000 1.202 289 L CB -0.412 41.597 42.059 -0.082 0.000 1.583 289 L HN -0.044 nan 8.230 nan 0.000 0.456 290 V N 0.600 120.692 119.914 0.297 0.000 2.465 290 V HA 0.051 4.653 4.120 0.804 0.000 0.279 290 V C 1.123 177.399 176.094 0.303 0.000 1.045 290 V CA -0.416 62.029 62.300 0.241 0.000 0.938 290 V CB 2.280 34.173 31.823 0.117 0.000 0.986 290 V HN 0.334 nan 8.190 nan 0.000 0.467 291 L N 2.721 124.069 121.223 0.209 0.000 2.027 291 L HA 0.029 4.851 4.340 0.804 0.000 0.206 291 L C 1.327 178.167 176.870 -0.050 0.000 1.074 291 L CA 1.542 56.415 54.840 0.055 0.000 0.745 291 L CB -0.331 41.745 42.059 0.028 0.000 0.898 291 L HN 0.808 nan 8.230 nan 0.000 0.433 292 D N -1.263 119.134 120.400 -0.006 0.000 2.363 292 D HA -0.027 5.096 4.640 0.804 0.000 0.263 292 D C 1.381 177.671 176.300 -0.017 0.000 1.258 292 D CA 0.741 54.724 54.000 -0.029 0.000 0.907 292 D CB 1.094 41.900 40.800 0.009 0.000 1.107 292 D HN 0.323 nan 8.370 nan 0.000 0.495 293 S N 2.713 118.371 115.700 -0.070 0.000 2.428 293 S HA -0.156 4.796 4.470 0.804 0.000 0.230 293 S C 1.195 175.799 174.600 0.007 0.000 1.014 293 S CA 0.488 58.664 58.200 -0.040 0.000 0.957 293 S CB 0.071 63.209 63.200 -0.104 0.000 0.784 293 S HN 0.436 nan 8.310 nan 0.000 0.499 294 D N 1.705 122.112 120.400 0.012 0.000 2.263 294 D HA -0.004 5.118 4.640 0.804 0.000 0.208 294 D C 1.549 177.869 176.300 0.033 0.000 0.971 294 D CA 0.856 54.874 54.000 0.030 0.000 0.867 294 D CB -0.028 40.794 40.800 0.037 0.000 0.929 294 D HN 0.393 nan 8.370 nan 0.000 0.492 295 K N 0.189 120.610 120.400 0.034 0.000 2.354 295 K HA 0.125 4.928 4.320 0.804 0.000 0.194 295 K C 0.790 177.419 176.600 0.048 0.000 1.038 295 K CA -0.202 56.108 56.287 0.038 0.000 1.052 295 K CB 0.669 33.189 32.500 0.034 0.000 0.861 295 K HN 0.050 nan 8.250 nan 0.000 0.535 296 R N 1.302 121.839 120.500 0.061 0.000 2.570 296 R HA 0.097 4.920 4.340 0.804 0.000 0.277 296 R C 0.403 176.745 176.300 0.070 0.000 1.039 296 R CA -0.077 56.071 56.100 0.080 0.000 1.065 296 R CB 0.263 30.628 30.300 0.108 0.000 0.964 296 R HN 0.092 nan 8.270 nan 0.000 0.428 297 I N 2.505 123.116 120.570 0.068 0.000 2.813 297 I HA -0.071 4.582 4.170 0.804 0.000 0.287 297 I C 0.716 176.882 176.117 0.082 0.000 1.196 297 I CA 0.495 61.837 61.300 0.071 0.000 1.421 297 I CB 0.788 38.829 38.000 0.068 0.000 1.365 297 I HN 0.734 nan 8.210 nan 0.000 0.591 298 T N 3.634 118.238 114.554 0.083 0.000 2.862 298 T HA 0.497 5.329 4.350 0.804 0.000 0.276 298 T C 1.002 175.763 174.700 0.102 0.000 0.974 298 T CA -0.198 61.959 62.100 0.096 0.000 0.966 298 T CB 1.566 70.486 68.868 0.085 0.000 1.072 298 T HN 0.698 nan 8.240 nan 0.000 0.538 299 A N 0.837 123.731 122.820 0.124 0.000 1.877 299 A HA 0.198 5.001 4.320 0.804 0.000 0.216 299 A C 2.656 180.261 177.584 0.036 0.000 1.186 299 A CA 1.848 53.920 52.037 0.058 0.000 0.620 299 A CB -1.615 17.399 19.000 0.023 0.000 0.822 299 A HN 1.252 nan 8.150 nan 0.000 0.443 300 A N -0.693 122.163 122.820 0.061 0.000 1.908 300 A HA -0.249 4.554 4.320 0.804 0.000 0.218 300 A C 2.132 179.756 177.584 0.067 0.000 1.181 300 A CA 1.836 53.911 52.037 0.064 0.000 0.627 300 A CB -0.630 18.417 19.000 0.078 0.000 0.818 300 A HN 0.668 nan 8.150 nan 0.000 0.445 301 Q N -0.739 119.107 119.800 0.076 0.000 2.084 301 Q HA -0.074 4.748 4.340 0.804 0.000 0.202 301 Q C 2.427 178.492 176.000 0.109 0.000 0.978 301 Q CA 1.372 57.225 55.803 0.084 0.000 0.844 301 Q CB -0.415 28.374 28.738 0.085 0.000 0.898 301 Q HN 0.685 nan 8.270 nan 0.000 0.426 302 A N 0.883 123.776 122.820 0.122 0.000 1.940 302 A HA -0.171 4.631 4.320 0.804 0.000 0.219 302 A C 2.014 179.763 177.584 0.275 0.000 1.176 302 A CA 1.157 53.315 52.037 0.201 0.000 0.631 302 A CB -0.680 18.413 19.000 0.155 0.000 0.814 302 A HN 0.317 nan 8.150 nan 0.000 0.446 303 L N -1.264 120.013 121.223 0.090 0.000 2.362 303 L HA -0.116 4.706 4.340 0.804 0.000 0.219 303 L C 2.529 179.295 176.870 -0.174 0.000 1.134 303 L CA 0.806 55.662 54.840 0.027 0.000 0.807 303 L CB -0.213 41.846 42.059 0.001 0.000 0.927 303 L HN 0.438 nan 8.230 nan 0.000 0.447 304 A N -2.544 120.163 122.820 -0.189 0.000 2.348 304 A HA 0.004 4.807 4.320 0.804 0.000 0.224 304 A C 0.816 178.416 177.584 0.027 0.000 1.227 304 A CA -0.256 51.584 52.037 -0.327 0.000 0.885 304 A CB -0.412 18.513 19.000 -0.124 0.000 0.933 304 A HN 0.287 nan 8.150 nan 0.000 0.506 305 H N 0.384 119.519 119.070 0.109 0.000 2.848 305 H HA 0.290 5.329 4.556 0.804 0.000 0.341 305 H C 1.486 176.872 175.328 0.098 0.000 1.060 305 H CA 0.448 56.563 56.048 0.110 0.000 1.444 305 H CB 1.196 31.035 29.762 0.129 0.000 1.446 305 H HN 0.191 nan 8.280 nan 0.000 0.583 306 A N 5.387 128.047 122.820 -0.267 0.000 1.971 306 A HA -0.312 4.491 4.320 0.804 0.000 0.222 306 A C 2.012 179.627 177.584 0.052 0.000 1.182 306 A CA 1.822 53.789 52.037 -0.117 0.000 0.649 306 A CB -1.142 17.724 19.000 -0.224 0.000 0.818 306 A HN 0.882 nan 8.150 nan 0.000 0.458 307 Y N -0.599 119.732 120.300 0.052 0.000 2.228 307 Y HA -0.222 4.810 4.550 0.803 0.000 0.285 307 Y C 1.191 176.913 175.900 -0.297 0.000 1.178 307 Y CA 1.672 59.665 58.100 -0.178 0.000 1.202 307 Y CB -0.405 37.793 38.460 -0.436 0.000 0.974 307 Y HN 0.354 nan 8.280 nan 0.000 0.527 308 F N -1.372 118.708 119.950 0.216 0.000 2.639 308 F HA 0.364 5.376 4.527 0.808 0.000 0.300 308 F C 1.939 177.800 175.800 0.102 0.000 1.109 308 F CA 0.099 58.191 58.000 0.155 0.000 1.335 308 F CB -0.496 38.684 39.000 0.299 0.000 1.014 308 F HN 0.016 nan 8.300 nan 0.000 0.537 309 A N 1.060 123.967 122.820 0.144 0.000 1.971 309 A HA -0.324 4.479 4.320 0.804 0.000 0.222 309 A C 2.252 179.826 177.584 -0.016 0.000 1.182 309 A CA 2.458 54.543 52.037 0.080 0.000 0.649 309 A CB -0.697 18.312 19.000 0.016 0.000 0.818 309 A HN 0.641 nan 8.150 nan 0.000 0.458 310 Q N -3.018 116.688 119.800 -0.158 0.000 2.425 310 Q HA 0.074 4.897 4.340 0.804 0.000 0.204 310 Q C 1.128 176.726 176.000 -0.671 0.000 0.933 310 Q CA 1.049 56.600 55.803 -0.419 0.000 0.939 310 Q CB -0.237 28.176 28.738 -0.542 0.000 1.044 310 Q HN 0.759 nan 8.270 nan 0.000 0.513 311 Y N -0.772 119.423 120.300 -0.176 0.000 2.589 311 Y HA 0.177 5.210 4.550 0.804 0.000 0.271 311 Y C 0.791 176.462 175.900 -0.383 0.000 1.107 311 Y CA -0.628 57.218 58.100 -0.423 0.000 1.273 311 Y CB 0.190 38.138 38.460 -0.853 0.000 1.266 311 Y HN 0.234 nan 8.280 nan 0.000 0.504 312 H N 2.151 121.157 119.070 -0.107 0.000 3.107 312 H HA 0.002 5.040 4.556 0.803 0.000 0.301 312 H C -0.985 174.410 175.328 0.111 0.000 0.981 312 H CA 0.499 56.624 56.048 0.127 0.000 1.443 312 H CB 0.469 30.368 29.762 0.227 0.000 1.479 312 H HN 0.169 nan 8.280 nan 0.000 0.564 313 D N 7.929 128.303 120.400 -0.043 0.000 2.358 313 D HA 0.145 5.268 4.640 0.804 0.000 0.253 313 D C -1.982 174.249 176.300 -0.114 0.000 1.288 313 D CA -2.199 51.708 54.000 -0.156 0.000 0.950 313 D CB 1.655 42.453 40.800 -0.003 0.000 1.197 313 D HN 0.345 nan 8.370 nan 0.000 0.550 314 P HA -0.012 nan 4.420 nan 0.000 0.230 314 P C 0.174 177.493 177.300 0.031 0.000 1.158 314 P CA 0.537 63.624 63.100 -0.021 0.000 0.769 314 P CB 0.576 32.266 31.700 -0.016 0.000 0.807 315 D N -0.526 119.876 120.400 0.002 0.000 2.339 315 D HA -0.005 5.118 4.640 0.804 0.000 0.217 315 D C 0.348 176.673 176.300 0.041 0.000 1.050 315 D CA 0.719 54.733 54.000 0.024 0.000 0.856 315 D CB 0.002 40.806 40.800 0.007 0.000 0.922 315 D HN 0.190 nan 8.370 nan 0.000 0.518 316 D N 0.485 120.923 120.400 0.063 0.000 2.952 316 D HA 0.079 5.202 4.640 0.804 0.000 0.373 316 D C -0.771 175.600 176.300 0.118 0.000 1.360 316 D CA -0.153 53.892 54.000 0.076 0.000 0.788 316 D CB 0.055 40.896 40.800 0.067 0.000 1.192 316 D HN -0.137 nan 8.370 nan 0.000 0.462 317 E N 1.504 121.786 120.200 0.136 0.000 3.666 317 E HA 0.229 5.062 4.350 0.804 0.000 0.230 317 E C -2.400 174.306 176.600 0.177 0.000 1.235 317 E CA -1.509 54.992 56.400 0.168 0.000 1.096 317 E CB 1.422 31.233 29.700 0.186 0.000 1.287 317 E HN 0.250 nan 8.360 nan 0.000 0.406 318 P HA 0.052 nan 4.420 nan 0.000 0.274 318 P C 0.029 177.506 177.300 0.296 0.000 1.246 318 P CA -0.335 62.897 63.100 0.219 0.000 0.795 318 P CB 1.033 32.856 31.700 0.206 0.000 1.006 319 V N -2.400 117.644 119.914 0.216 0.000 3.093 319 V HA 0.883 5.485 4.120 0.804 0.000 0.320 319 V C -0.082 176.047 176.094 0.057 0.000 1.093 319 V CA -1.252 61.117 62.300 0.116 0.000 1.016 319 V CB 0.935 32.789 31.823 0.052 0.000 1.096 319 V HN 0.738 nan 8.190 nan 0.000 0.452 320 A N 0.819 123.465 122.820 -0.289 0.000 2.282 320 A HA 0.639 5.441 4.320 0.804 0.000 0.319 320 A C -0.191 177.349 177.584 -0.074 0.000 1.121 320 A CA -0.630 51.154 52.037 -0.423 0.000 0.836 320 A CB 0.184 18.624 19.000 -0.935 0.000 1.146 320 A HN 0.956 nan 8.150 nan 0.000 0.494 321 D N 1.697 122.113 120.400 0.027 0.000 2.378 321 D HA 0.281 5.403 4.640 0.804 0.000 0.238 321 D C -2.085 174.357 176.300 0.237 0.000 1.180 321 D CA -0.535 53.541 54.000 0.127 0.000 0.895 321 D CB 0.081 40.959 40.800 0.131 0.000 1.192 321 D HN 0.315 nan 8.370 nan 0.000 0.438 322 P HA 0.025 nan 4.420 nan 0.000 0.269 322 P C -1.016 176.341 177.300 0.096 0.000 1.209 322 P CA -0.092 63.072 63.100 0.107 0.000 0.776 322 P CB 0.304 32.039 31.700 0.057 0.000 0.876 323 Y N 1.353 121.559 120.300 -0.156 0.000 2.361 323 Y HA 0.306 5.210 4.550 0.592 0.000 0.337 323 Y C -0.544 175.263 175.900 -0.155 0.000 0.965 323 Y CA -1.051 56.849 58.100 -0.333 0.000 1.091 323 Y CB 1.345 39.492 38.460 -0.523 0.000 1.182 323 Y HN 0.221 nan 8.280 nan 0.000 0.450 324 D N 4.692 124.696 120.400 -0.659 0.000 2.393 324 D HA 0.120 5.242 4.640 0.804 0.000 0.232 324 D C 0.229 176.214 176.300 -0.525 0.000 1.192 324 D CA 0.317 54.060 54.000 -0.429 0.000 0.882 324 D CB 1.228 41.867 40.800 -0.269 0.000 1.038 324 D HN 0.825 nan 8.370 nan 0.000 0.499 325 Q N 1.276 120.936 119.800 -0.233 0.000 2.472 325 Q HA -0.062 4.760 4.340 0.804 0.000 0.208 325 Q C 1.892 177.892 176.000 0.000 0.000 0.958 325 Q CA 0.468 56.233 55.803 -0.063 0.000 0.932 325 Q CB 0.292 29.079 28.738 0.081 0.000 1.007 325 Q HN 0.568 nan 8.270 nan 0.000 0.508 326 S N -0.029 115.658 115.700 -0.021 0.000 2.423 326 S HA -0.105 4.847 4.470 0.804 0.000 0.231 326 S C 1.806 176.455 174.600 0.083 0.000 1.014 326 S CA 0.633 58.849 58.200 0.027 0.000 0.965 326 S CB -0.280 62.922 63.200 0.005 0.000 0.785 326 S HN 0.349 nan 8.310 nan 0.000 0.495 327 L N 1.947 123.224 121.223 0.090 0.000 2.083 327 L HA -0.085 4.738 4.340 0.804 0.000 0.209 327 L C 2.870 180.004 176.870 0.440 0.000 1.083 327 L CA 1.797 56.761 54.840 0.207 0.000 0.752 327 L CB -0.664 41.525 42.059 0.217 0.000 0.899 327 L HN 0.620 nan 8.230 nan 0.000 0.433 328 E N -0.404 120.062 120.200 0.443 0.000 2.478 328 E HA -0.071 4.762 4.350 0.804 0.000 0.194 328 E C 1.478 178.288 176.600 0.351 0.000 1.045 328 E CA 0.907 57.623 56.400 0.526 0.000 0.868 328 E CB 0.029 29.930 29.700 0.334 0.000 0.885 328 E HN 0.440 nan 8.360 nan 0.000 0.505 329 S N 0.196 116.077 115.700 0.302 0.000 2.554 329 S HA 0.232 5.184 4.470 0.804 0.000 0.226 329 S C 0.641 175.389 174.600 0.248 0.000 0.980 329 S CA -0.775 57.557 58.200 0.220 0.000 0.939 329 S CB 0.066 63.343 63.200 0.129 0.000 0.832 329 S HN 0.039 nan 8.310 nan 0.000 0.486 330 R N 1.555 122.255 120.500 0.333 0.000 2.738 330 R HA 0.305 5.128 4.340 0.804 0.000 0.275 330 R C -0.861 175.591 176.300 0.254 0.000 1.121 330 R CA -0.184 56.020 56.100 0.175 0.000 1.207 330 R CB 0.158 30.448 30.300 -0.016 0.000 1.141 330 R HN 0.296 nan 8.270 nan 0.000 0.571 331 D N 1.953 122.413 120.400 0.100 0.000 2.472 331 D HA 0.262 5.385 4.640 0.804 0.000 0.234 331 D C -0.417 175.879 176.300 -0.006 0.000 1.088 331 D CA -0.032 54.040 54.000 0.121 0.000 0.882 331 D CB 0.856 41.701 40.800 0.075 0.000 1.037 331 D HN 0.186 nan 8.370 nan 0.000 0.520 332 L N 1.072 122.276 121.223 -0.031 0.000 2.309 332 L HA 0.439 5.262 4.340 0.804 0.000 0.261 332 L C -0.060 176.723 176.870 -0.144 0.000 1.021 332 L CA -1.169 53.460 54.840 -0.352 0.000 0.823 332 L CB 1.790 43.172 42.059 -1.129 0.000 1.366 332 L HN -0.016 nan 8.230 nan 0.000 0.423 333 L N 1.375 122.494 121.223 -0.172 0.000 2.466 333 L HA 0.136 4.958 4.340 0.804 0.000 0.257 333 L C 1.538 178.442 176.870 0.056 0.000 1.189 333 L CA 0.166 54.987 54.840 -0.030 0.000 0.813 333 L CB 0.344 42.368 42.059 -0.057 0.000 1.118 333 L HN 0.553 nan 8.230 nan 0.000 0.471 334 I N 0.774 121.427 120.570 0.139 0.000 2.151 334 I HA -0.277 4.375 4.170 0.804 0.000 0.243 334 I C 1.742 177.917 176.117 0.096 0.000 1.080 334 I CA 1.440 62.859 61.300 0.199 0.000 1.339 334 I CB -0.572 37.502 38.000 0.123 0.000 1.039 334 I HN 0.620 nan 8.210 nan 0.000 0.409 335 D N 0.507 120.905 120.400 -0.003 0.000 2.219 335 D HA -0.141 4.982 4.640 0.804 0.000 0.205 335 D C 2.199 178.448 176.300 -0.085 0.000 0.970 335 D CA 0.815 54.777 54.000 -0.063 0.000 0.851 335 D CB 0.053 40.814 40.800 -0.065 0.000 0.943 335 D HN 0.449 nan 8.370 nan 0.000 0.488 336 E N -0.917 119.209 120.200 -0.124 0.000 2.051 336 E HA -0.117 4.715 4.350 0.804 0.000 0.189 336 E C 2.053 178.525 176.600 -0.214 0.000 0.979 336 E CA 0.498 56.766 56.400 -0.220 0.000 0.803 336 E CB -0.184 29.302 29.700 -0.358 0.000 0.761 336 E HN 0.419 nan 8.360 nan 0.000 0.451 337 W N 1.754 122.995 121.300 -0.098 0.000 2.350 337 W HA -0.160 4.975 4.660 0.793 0.000 0.289 337 W C 2.467 178.968 176.519 -0.031 0.000 1.215 337 W CA 0.768 58.056 57.345 -0.095 0.000 1.236 337 W CB 0.034 29.495 29.460 0.003 0.000 1.130 337 W HN 0.019 nan 8.180 nan 0.000 0.541 338 K N 0.344 120.778 120.400 0.057 0.000 2.026 338 K HA -0.206 4.596 4.320 0.804 0.000 0.208 338 K C 2.400 179.025 176.600 0.042 0.000 1.048 338 K CA 1.815 57.918 56.287 -0.306 0.000 0.929 338 K CB -0.530 31.654 32.500 -0.526 0.000 0.713 338 K HN -0.025 nan 8.250 nan 0.000 0.439 339 S N 0.235 115.951 115.700 0.027 0.000 2.383 339 S HA -0.080 4.873 4.470 0.804 0.000 0.227 339 S C 1.929 176.618 174.600 0.148 0.000 1.026 339 S CA 1.004 59.246 58.200 0.070 0.000 0.981 339 S CB -0.286 62.908 63.200 -0.010 0.000 0.818 339 S HN 0.356 nan 8.310 nan 0.000 0.472 340 L N 0.820 122.113 121.223 0.117 0.000 2.046 340 L HA -0.086 4.737 4.340 0.804 0.000 0.208 340 L C 2.869 179.972 176.870 0.389 0.000 1.077 340 L CA 1.680 56.626 54.840 0.177 0.000 0.747 340 L CB -1.101 40.944 42.059 -0.024 0.000 0.896 340 L HN 0.343 nan 8.230 nan 0.000 0.432 341 T N -1.414 113.439 114.554 0.498 0.000 2.746 341 T HA -0.254 4.579 4.350 0.804 0.000 0.267 341 T C 1.702 176.644 174.700 0.403 0.000 1.039 341 T CA 1.381 63.846 62.100 0.607 0.000 1.142 341 T CB -0.400 68.960 68.868 0.820 0.000 0.866 341 T HN 0.273 nan 8.240 nan 0.000 0.444 342 Y N 2.507 122.886 120.300 0.130 0.000 2.128 342 Y HA -0.219 4.815 4.550 0.807 0.000 0.284 342 Y C 2.067 177.892 175.900 -0.123 0.000 1.154 342 Y CA 1.571 59.464 58.100 -0.345 0.000 1.149 342 Y CB -0.482 37.666 38.460 -0.520 0.000 0.976 342 Y HN 0.164 nan 8.280 nan 0.000 0.505 343 D N -0.037 120.385 120.400 0.035 0.000 2.123 343 D HA -0.177 4.946 4.640 0.804 0.000 0.196 343 D C 2.013 178.322 176.300 0.016 0.000 0.992 343 D CA 1.562 55.567 54.000 0.008 0.000 0.833 343 D CB -0.242 40.618 40.800 0.100 0.000 0.954 343 D HN 0.469 nan 8.370 nan 0.000 0.455 344 E N 0.465 120.729 120.200 0.106 0.000 2.110 344 E HA -0.086 4.746 4.350 0.804 0.000 0.193 344 E C 2.446 179.096 176.600 0.084 0.000 0.988 344 E CA 0.244 56.716 56.400 0.119 0.000 0.804 344 E CB -0.192 29.602 29.700 0.157 0.000 0.745 344 E HN 0.182 nan 8.360 nan 0.000 0.458 345 V N 1.782 121.699 119.914 0.005 0.000 2.307 345 V HA -0.228 4.375 4.120 0.804 0.000 0.245 345 V C 2.345 178.416 176.094 -0.039 0.000 1.045 345 V CA 1.203 63.485 62.300 -0.031 0.000 1.024 345 V CB -0.348 31.406 31.823 -0.115 0.000 0.651 345 V HN 0.193 nan 8.190 nan 0.000 0.449 346 I N 1.257 121.704 120.570 -0.204 0.000 2.286 346 I HA -0.139 4.514 4.170 0.804 0.000 0.248 346 I C 2.393 178.498 176.117 -0.019 0.000 1.115 346 I CA 2.113 63.308 61.300 -0.175 0.000 1.392 346 I CB -1.415 36.389 38.000 -0.327 0.000 1.065 346 I HN 0.530 nan 8.210 nan 0.000 0.418 347 S N -0.066 115.645 115.700 0.018 0.000 2.650 347 S HA 0.006 4.959 4.470 0.804 0.000 0.219 347 S C 0.599 175.259 174.600 0.099 0.000 0.960 347 S CA -0.481 57.748 58.200 0.049 0.000 0.925 347 S CB -1.057 62.171 63.200 0.047 0.000 0.775 347 S HN 0.207 nan 8.310 nan 0.000 0.525 348 F N 2.867 122.817 119.950 0.000 0.000 2.538 348 F HA 0.412 5.414 4.527 0.792 0.000 0.371 348 F C -0.307 175.507 175.800 0.023 0.000 1.087 348 F CA -0.631 57.381 58.000 0.021 0.000 1.250 348 F CB 0.674 39.694 39.000 0.034 0.000 1.110 348 F HN -0.058 nan 8.300 nan 0.000 0.570 349 V N 8.670 128.125 119.914 -0.766 0.000 2.357 349 V HA 0.331 4.933 4.120 0.804 0.000 0.284 349 V C -1.885 173.598 176.094 -1.018 0.000 1.018 349 V CA -1.669 60.250 62.300 -0.635 0.000 0.841 349 V CB 1.045 32.677 31.823 -0.318 0.000 0.991 349 V HN 0.679 nan 8.190 nan 0.000 0.437 350 P HA 0.280 nan 4.420 nan 0.000 0.272 350 P C -2.559 174.620 177.300 -0.202 0.000 1.230 350 P CA -1.183 61.715 63.100 -0.337 0.000 0.788 350 P CB -0.083 31.621 31.700 0.007 0.000 0.949 351 P HA 0.275 nan 4.420 nan 0.000 0.272 351 P C -2.410 174.877 177.300 -0.022 0.000 1.230 351 P CA -1.225 61.854 63.100 -0.034 0.000 0.788 351 P CB -1.155 30.559 31.700 0.023 0.000 0.949 352 P HA 0.194 nan 4.420 nan 0.000 0.268 352 P C 0.034 177.336 177.300 0.004 0.000 1.205 352 P CA -0.038 63.055 63.100 -0.012 0.000 0.771 352 P CB 0.350 32.041 31.700 -0.014 0.000 0.858 353 L N 2.686 123.912 121.223 0.004 0.000 2.452 353 L HA 0.008 4.830 4.340 0.804 0.000 0.267 353 L C 1.416 178.293 176.870 0.012 0.000 1.188 353 L CA -0.205 54.642 54.840 0.012 0.000 0.821 353 L CB 0.423 42.485 42.059 0.006 0.000 1.102 353 L HN 0.446 nan 8.230 nan 0.000 0.470 354 D N 1.162 121.573 120.400 0.018 0.000 2.182 354 D HA -0.203 4.919 4.640 0.804 0.000 0.193 354 D C 0.719 177.023 176.300 0.007 0.000 0.999 354 D CA 1.567 55.575 54.000 0.014 0.000 0.850 354 D CB -0.036 40.774 40.800 0.017 0.000 0.994 354 D HN 0.587 nan 8.370 nan 0.000 0.450 355 Q N 0.000 119.805 119.800 0.008 0.000 2.315 355 Q HA 0.000 4.822 4.340 0.804 0.000 0.214 355 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 355 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481