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 3hv5_1_B DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAX XXXXXXXXXV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 0.000 176.633 176.600 0.056 0.000 1.382 4 E CA 0.000 56.422 56.400 0.037 0.000 0.976 4 E CB 0.000 29.721 29.700 0.035 0.000 0.812 5 R N 2.135 122.679 120.500 0.073 0.000 2.442 5 R HA 0.434 4.768 4.340 -0.011 0.000 0.291 5 R C -1.711 174.659 176.300 0.117 0.000 1.069 5 R CA -0.651 55.518 56.100 0.116 0.000 1.022 5 R CB 0.432 30.805 30.300 0.121 0.000 0.976 5 R HN 0.565 nan 8.270 nan 0.000 0.443 6 P HA 0.107 nan 4.420 nan 0.000 0.275 6 P C -0.881 176.511 177.300 0.154 0.000 1.270 6 P CA -0.320 62.819 63.100 0.065 0.000 0.791 6 P CB 0.439 32.092 31.700 -0.079 0.000 1.089 7 T N 0.663 115.258 114.554 0.067 0.000 2.744 7 T HA 0.401 4.745 4.350 -0.011 0.000 0.291 7 T C -0.172 174.598 174.700 0.118 0.000 0.957 7 T CA 0.050 62.230 62.100 0.133 0.000 1.002 7 T CB -0.219 68.690 68.868 0.068 0.000 0.919 7 T HN 0.097 nan 8.240 nan 0.000 0.468 8 F N 3.123 123.101 119.950 0.046 0.000 2.379 8 F HA 0.523 5.043 4.527 -0.011 0.000 0.332 8 F C 0.207 176.106 175.800 0.165 0.000 1.096 8 F CA -1.127 56.908 58.000 0.057 0.000 1.105 8 F CB 0.871 39.868 39.000 -0.005 0.000 1.189 8 F HN 0.579 nan 8.300 nan 0.000 0.515 9 Y N 0.155 120.530 120.300 0.126 0.000 2.524 9 Y HA 0.785 5.328 4.550 -0.011 0.000 0.344 9 Y C -0.768 175.227 175.900 0.158 0.000 1.012 9 Y CA -1.543 56.627 58.100 0.117 0.000 1.068 9 Y CB 1.227 39.724 38.460 0.062 0.000 1.249 9 Y HN 0.571 nan 8.280 nan 0.000 0.468 10 R N 2.699 123.292 120.500 0.156 0.000 2.532 10 R HA 0.496 4.829 4.340 -0.011 0.000 0.295 10 R C -1.074 175.303 176.300 0.128 0.000 0.968 10 R CA -0.465 55.694 56.100 0.098 0.000 0.916 10 R CB 1.471 31.845 30.300 0.123 0.000 1.124 10 R HN 1.014 nan 8.270 nan 0.000 0.463 11 Q N 1.097 120.973 119.800 0.127 0.000 2.814 11 Q HA 0.376 4.710 4.340 -0.011 0.000 0.322 11 Q C -1.596 174.522 176.000 0.197 0.000 0.861 11 Q CA -1.090 54.809 55.803 0.158 0.000 0.773 11 Q CB 1.799 30.634 28.738 0.161 0.000 1.423 11 Q HN 0.521 nan 8.270 nan 0.000 0.495 12 E N 0.645 120.953 120.200 0.179 0.000 2.256 12 E HA 0.539 4.882 4.350 -0.011 0.000 0.268 12 E C -1.804 174.903 176.600 0.178 0.000 0.877 12 E CA -0.674 55.850 56.400 0.206 0.000 0.757 12 E CB 1.770 31.555 29.700 0.142 0.000 1.183 12 E HN 0.559 nan 8.360 nan 0.000 0.418 13 L N 4.392 125.766 121.223 0.252 0.000 2.377 13 L HA 0.401 4.735 4.340 -0.011 0.000 0.270 13 L C -0.603 176.365 176.870 0.164 0.000 0.991 13 L CA -0.669 54.241 54.840 0.117 0.000 0.851 13 L CB 1.221 43.203 42.059 -0.128 0.000 1.218 13 L HN 0.706 nan 8.230 nan 0.000 0.420 14 N N 2.787 121.546 118.700 0.098 0.000 2.642 14 N HA -0.273 4.460 4.740 -0.011 0.000 0.269 14 N C 0.603 176.179 175.510 0.110 0.000 1.073 14 N CA 0.970 54.073 53.050 0.088 0.000 0.748 14 N CB -0.637 37.894 38.487 0.074 0.000 0.894 14 N HN 0.802 nan 8.380 nan 0.000 0.548 15 K N -2.900 117.560 120.400 0.099 0.000 3.020 15 K HA -0.254 4.059 4.320 -0.011 0.000 0.266 15 K C 0.152 176.808 176.600 0.094 0.000 1.067 15 K CA 1.983 58.320 56.287 0.083 0.000 0.780 15 K CB -2.463 30.069 32.500 0.053 0.000 1.220 15 K HN 0.672 nan 8.250 nan 0.000 0.483 16 T N 0.307 114.958 114.554 0.162 0.000 2.848 16 T HA 0.674 5.018 4.350 -0.011 0.000 0.285 16 T C 0.073 174.880 174.700 0.178 0.000 0.995 16 T CA -0.789 61.389 62.100 0.129 0.000 0.970 16 T CB 1.357 70.330 68.868 0.175 0.000 0.976 16 T HN 0.326 nan 8.240 nan 0.000 0.441 17 I N 2.569 123.158 120.570 0.032 0.000 2.517 17 I HA 0.109 4.272 4.170 -0.011 0.000 0.285 17 I C -0.618 175.484 176.117 -0.025 0.000 1.106 17 I CA -0.683 60.656 61.300 0.064 0.000 1.402 17 I CB -0.421 37.596 38.000 0.028 0.000 1.399 17 I HN 0.728 nan 8.210 nan 0.000 0.535 18 W N 5.874 127.249 121.300 0.125 0.000 2.299 18 W HA 0.402 5.055 4.660 -0.011 0.000 0.319 18 W C 0.461 177.036 176.519 0.093 0.000 1.008 18 W CA -0.514 56.946 57.345 0.191 0.000 1.384 18 W CB 0.823 30.356 29.460 0.122 0.000 1.220 18 W HN 0.452 nan 8.180 nan 0.000 0.402 19 E N 3.097 123.474 120.200 0.295 0.000 2.101 19 E HA 0.511 4.854 4.350 -0.011 0.000 0.260 19 E C -1.269 175.382 176.600 0.085 0.000 0.897 19 E CA -0.286 56.205 56.400 0.152 0.000 0.744 19 E CB 0.987 30.802 29.700 0.192 0.000 1.140 19 E HN 0.185 nan 8.360 nan 0.000 0.419 20 V N 5.625 125.467 119.914 -0.119 0.000 2.876 20 V HA 0.438 4.551 4.120 -0.011 0.000 0.312 20 V C -2.321 173.295 176.094 -0.796 0.000 1.085 20 V CA -2.221 59.816 62.300 -0.439 0.000 0.945 20 V CB 2.108 33.808 31.823 -0.205 0.000 1.017 20 V HN 0.681 nan 8.190 nan 0.000 0.428 21 P HA 0.170 nan 4.420 nan 0.000 0.270 21 P C 0.590 177.714 177.300 -0.294 0.000 1.223 21 P CA -0.004 62.440 63.100 -1.094 0.000 0.785 21 P CB 0.705 31.778 31.700 -1.046 0.000 0.923 22 E N 0.986 121.072 120.200 -0.190 0.000 2.265 22 E HA -0.217 4.127 4.350 -0.011 0.000 0.196 22 E C 1.831 178.335 176.600 -0.159 0.000 0.996 22 E CA 0.657 57.003 56.400 -0.091 0.000 0.832 22 E CB -0.061 29.564 29.700 -0.125 0.000 0.756 22 E HN 0.432 nan 8.360 nan 0.000 0.491 23 R N -0.034 120.273 120.500 -0.320 0.000 2.193 23 R HA -0.114 4.220 4.340 -0.011 0.000 0.229 23 R C 0.100 176.132 176.300 -0.447 0.000 1.110 23 R CA 0.849 56.678 56.100 -0.451 0.000 0.988 23 R CB -0.400 29.515 30.300 -0.643 0.000 0.871 23 R HN 0.085 nan 8.270 nan 0.000 0.458 24 Y N 1.651 121.946 120.300 -0.007 0.000 2.328 24 Y HA 0.351 4.895 4.550 -0.011 0.000 0.337 24 Y C 0.346 176.350 175.900 0.174 0.000 1.008 24 Y CA -1.039 57.101 58.100 0.067 0.000 1.129 24 Y CB 1.277 39.772 38.460 0.058 0.000 1.185 24 Y HN -0.062 nan 8.280 nan 0.000 0.476 25 Q N 1.042 121.026 119.800 0.306 0.000 2.445 25 Q HA 0.331 4.664 4.340 -0.011 0.000 0.281 25 Q C -0.250 175.887 176.000 0.229 0.000 1.101 25 Q CA -1.189 54.760 55.803 0.243 0.000 0.833 25 Q CB 1.680 30.509 28.738 0.152 0.000 1.416 25 Q HN 0.803 nan 8.270 nan 0.000 0.451 26 N N -0.559 118.233 118.700 0.153 0.000 2.735 26 N HA -0.220 4.513 4.740 -0.011 0.000 0.248 26 N C -0.873 174.683 175.510 0.077 0.000 1.083 26 N CA -0.016 53.092 53.050 0.097 0.000 0.703 26 N CB -1.283 37.249 38.487 0.076 0.000 1.005 26 N HN 0.285 nan 8.380 nan 0.000 0.550 27 L N 0.740 122.008 121.223 0.075 0.000 2.660 27 L HA 0.073 4.406 4.340 -0.011 0.000 0.272 27 L C 0.631 177.430 176.870 -0.118 0.000 1.194 27 L CA 1.099 55.908 54.840 -0.052 0.000 0.945 27 L CB 0.680 42.671 42.059 -0.113 0.000 1.212 27 L HN 0.257 nan 8.230 nan 0.000 0.490 28 S N 5.599 121.215 115.700 -0.139 0.000 2.756 28 S HA 0.581 5.045 4.470 -0.011 0.000 0.303 28 S C -2.613 171.892 174.600 -0.159 0.000 1.135 28 S CA -1.536 56.593 58.200 -0.119 0.000 1.066 28 S CB 1.160 64.332 63.200 -0.047 0.000 1.008 28 S HN 0.245 nan 8.310 nan 0.000 0.482 29 P HA -0.011 nan 4.420 nan 0.000 0.260 29 P C 0.702 177.964 177.300 -0.064 0.000 1.172 29 P CA 0.085 63.097 63.100 -0.147 0.000 0.760 29 P CB 0.555 32.202 31.700 -0.088 0.000 0.773 30 V N 1.337 121.232 119.914 -0.032 0.000 3.548 30 V HA 0.612 4.725 4.120 -0.011 0.000 0.279 30 V C 0.583 176.694 176.094 0.027 0.000 1.446 30 V CA 0.571 62.873 62.300 0.004 0.000 1.023 30 V CB 0.147 31.984 31.823 0.023 0.000 0.820 30 V HN 0.597 nan 8.190 nan 0.000 0.438 31 G N -0.959 107.867 108.800 0.044 0.000 2.655 31 G HA2 0.555 4.509 3.960 -0.011 0.000 0.296 31 G HA3 0.555 4.509 3.960 -0.011 0.000 0.296 31 G C -1.549 173.400 174.900 0.081 0.000 1.485 31 G CA 0.242 45.377 45.100 0.060 0.000 0.869 31 G HN 0.414 nan 8.290 nan 0.000 0.540 32 S N -0.982 114.750 115.700 0.054 0.000 2.537 32 S HA 0.949 5.412 4.470 -0.011 0.000 0.271 32 S C -0.014 174.582 174.600 -0.007 0.000 1.148 32 S CA 0.517 58.746 58.200 0.049 0.000 0.868 32 S CB 1.608 64.843 63.200 0.057 0.000 1.115 32 S HN 2.373 nan 8.310 nan 0.000 0.461 33 G N 0.838 109.618 108.800 -0.034 0.000 2.325 33 G HA2 0.551 4.505 3.960 -0.011 0.000 0.295 33 G HA3 0.551 4.505 3.960 -0.011 0.000 0.295 33 G C 0.379 175.205 174.900 -0.124 0.000 1.274 33 G CA 0.129 45.165 45.100 -0.107 0.000 0.857 33 G HN 1.228 nan 8.290 nan 0.000 0.499 34 A N -1.155 121.533 122.820 -0.221 0.000 2.172 34 A HA 0.192 4.505 4.320 -0.011 0.000 0.216 34 A C 1.535 179.142 177.584 0.038 0.000 1.154 34 A CA 1.847 53.809 52.037 -0.125 0.000 0.701 34 A CB -0.504 18.409 19.000 -0.146 0.000 0.789 34 A HN 0.637 nan 8.150 nan 0.000 0.465 35 Y N -1.055 119.197 120.300 -0.080 0.000 2.481 35 Y HA 0.432 4.974 4.550 -0.012 0.000 0.258 35 Y C 1.362 177.148 175.900 -0.191 0.000 1.103 35 Y CA -0.289 57.712 58.100 -0.165 0.000 1.287 35 Y CB -0.250 38.127 38.460 -0.138 0.000 1.108 35 Y HN 0.361 nan 8.280 nan 0.000 0.529 36 G N -0.981 107.819 108.800 -0.001 0.000 2.352 36 G HA2 0.357 4.311 3.960 -0.011 0.000 0.302 36 G HA3 0.357 4.311 3.960 -0.011 0.000 0.302 36 G C -1.414 173.481 174.900 -0.008 0.000 1.370 36 G CA -0.876 44.183 45.100 -0.068 0.000 0.918 36 G HN -0.079 nan 8.290 nan 0.000 0.610 37 S N -1.433 114.277 115.700 0.018 0.000 2.542 37 S HA 0.825 5.289 4.470 -0.011 0.000 0.293 37 S C -0.499 174.309 174.600 0.346 0.000 1.089 37 S CA -0.766 57.558 58.200 0.205 0.000 0.961 37 S CB 2.083 65.506 63.200 0.371 0.000 1.062 37 S HN 1.112 nan 8.310 nan 0.000 0.483 38 V N 1.159 121.248 119.914 0.292 0.000 2.540 38 V HA 0.457 4.570 4.120 -0.011 0.000 0.302 38 V C -0.518 175.607 176.094 0.052 0.000 1.035 38 V CA -0.702 61.738 62.300 0.233 0.000 0.873 38 V CB 1.381 33.287 31.823 0.139 0.000 0.992 38 V HN 1.056 nan 8.190 nan 0.000 0.428 39 C N 3.590 122.824 119.300 -0.111 0.000 2.376 39 C HA 0.824 5.277 4.460 -0.011 0.000 0.335 39 C C 0.958 175.896 174.990 -0.086 0.000 1.229 39 C CA -0.741 58.120 59.018 -0.263 0.000 1.867 39 C CB 1.001 28.369 27.740 -0.621 0.000 2.319 39 C HN 1.029 nan 8.230 nan 0.000 0.515 40 A N 2.344 125.134 122.820 -0.049 0.000 2.407 40 A HA 0.716 5.030 4.320 -0.011 0.000 0.248 40 A C 0.158 177.752 177.584 0.016 0.000 1.082 40 A CA 0.288 52.332 52.037 0.011 0.000 0.785 40 A CB 0.202 19.222 19.000 0.034 0.000 1.020 40 A HN 1.513 nan 8.150 nan 0.000 0.489 41 A N 0.591 123.456 122.820 0.076 0.000 2.602 41 A HA 0.668 4.982 4.320 -0.011 0.000 0.290 41 A C -1.258 176.464 177.584 0.231 0.000 1.114 41 A CA -0.491 51.633 52.037 0.145 0.000 0.683 41 A CB 0.767 19.858 19.000 0.152 0.000 1.281 41 A HN 1.356 nan 8.150 nan 0.000 0.416 42 F N 1.446 121.465 119.950 0.114 0.000 2.404 42 F HA 0.492 5.012 4.527 -0.011 0.000 0.354 42 F C -0.103 175.782 175.800 0.142 0.000 1.122 42 F CA -0.557 57.505 58.000 0.104 0.000 1.080 42 F CB 1.085 40.121 39.000 0.059 0.000 1.131 42 F HN 0.544 nan 8.300 nan 0.000 0.471 43 D N 4.297 124.464 120.400 -0.387 0.000 2.393 43 D HA 0.067 4.701 4.640 -0.011 0.000 0.232 43 D C 1.380 177.317 176.300 -0.604 0.000 1.192 43 D CA 0.199 54.016 54.000 -0.305 0.000 0.882 43 D CB 1.005 41.741 40.800 -0.106 0.000 1.038 43 D HN 0.696 nan 8.370 nan 0.000 0.499 44 T N 1.421 115.778 114.554 -0.329 0.000 2.759 44 T HA -0.259 4.084 4.350 -0.011 0.000 0.269 44 T C 1.661 176.268 174.700 -0.154 0.000 1.042 44 T CA 1.101 63.129 62.100 -0.120 0.000 1.140 44 T CB -0.183 68.692 68.868 0.012 0.000 0.864 44 T HN 0.394 nan 8.240 nan 0.000 0.455 45 K N 1.398 121.672 120.400 -0.210 0.000 2.442 45 K HA -0.053 4.260 4.320 -0.011 0.000 0.198 45 K C 1.684 178.208 176.600 -0.127 0.000 1.042 45 K CA 1.467 57.661 56.287 -0.156 0.000 0.958 45 K CB -0.039 32.354 32.500 -0.179 0.000 0.766 45 K HN 0.721 nan 8.250 nan 0.000 0.474 46 T N -6.450 108.001 114.554 -0.172 0.000 3.092 46 T HA 0.173 4.516 4.350 -0.011 0.000 0.273 46 T C 1.126 175.734 174.700 -0.152 0.000 0.898 46 T CA 0.444 62.470 62.100 -0.122 0.000 0.868 46 T CB 0.574 69.387 68.868 -0.091 0.000 1.228 46 T HN 0.157 nan 8.240 nan 0.000 0.555 47 G N 2.026 110.630 108.800 -0.327 0.000 2.166 47 G HA2 -0.243 3.710 3.960 -0.011 0.000 0.260 47 G HA3 -0.243 3.710 3.960 -0.011 0.000 0.260 47 G C -0.050 174.639 174.900 -0.353 0.000 0.986 47 G CA 0.662 45.522 45.100 -0.401 0.000 0.683 47 G HN 0.730 nan 8.290 nan 0.000 0.527 48 L N 0.545 121.589 121.223 -0.299 0.000 2.371 48 L HA 0.494 4.827 4.340 -0.011 0.000 0.272 48 L C 1.286 178.080 176.870 -0.128 0.000 1.124 48 L CA -0.921 53.859 54.840 -0.100 0.000 0.816 48 L CB 0.600 42.676 42.059 0.029 0.000 1.129 48 L HN 0.019 nan 8.230 nan 0.000 0.448 49 R N 2.170 122.699 120.500 0.048 0.000 2.491 49 R HA 0.427 4.760 4.340 -0.011 0.000 0.283 49 R C -0.489 175.869 176.300 0.098 0.000 1.072 49 R CA -0.270 55.895 56.100 0.107 0.000 1.048 49 R CB 1.107 31.496 30.300 0.148 0.000 0.983 49 R HN 0.560 nan 8.270 nan 0.000 0.450 50 V N -1.577 118.389 119.914 0.086 0.000 3.102 50 V HA 0.881 4.994 4.120 -0.011 0.000 0.312 50 V C -0.639 175.477 176.094 0.038 0.000 1.135 50 V CA -1.259 61.073 62.300 0.052 0.000 1.022 50 V CB 2.137 33.983 31.823 0.038 0.000 1.056 50 V HN 0.788 nan 8.190 nan 0.000 0.436 51 A N 1.936 124.762 122.820 0.011 0.000 2.287 51 A HA 0.826 5.139 4.320 -0.011 0.000 0.317 51 A C -0.655 176.919 177.584 -0.017 0.000 1.220 51 A CA -0.631 51.415 52.037 0.015 0.000 0.835 51 A CB 1.292 20.311 19.000 0.030 0.000 1.180 51 A HN 1.341 nan 8.150 nan 0.000 0.500 52 V N 3.383 123.311 119.914 0.022 0.000 2.347 52 V HA 0.329 4.442 4.120 -0.011 0.000 0.280 52 V C 0.246 176.468 176.094 0.214 0.000 1.021 52 V CA -0.541 61.811 62.300 0.086 0.000 0.847 52 V CB 1.249 33.183 31.823 0.186 0.000 0.990 52 V HN 0.865 nan 8.190 nan 0.000 0.444 53 K N 4.884 125.333 120.400 0.082 0.000 2.253 53 K HA 0.361 4.674 4.320 -0.011 0.000 0.277 53 K C -0.178 176.345 176.600 -0.129 0.000 1.053 53 K CA -0.587 55.725 56.287 0.042 0.000 0.892 53 K CB 0.753 33.228 32.500 -0.042 0.000 1.102 53 K HN 0.611 nan 8.250 nan 0.000 0.469 54 K N 6.305 126.538 120.400 -0.279 0.000 2.248 54 K HA 0.201 4.514 4.320 -0.011 0.000 0.281 54 K C -0.471 175.799 176.600 -0.549 0.000 1.054 54 K CA -0.490 55.297 56.287 -0.834 0.000 0.903 54 K CB 0.572 32.141 32.500 -1.551 0.000 1.077 54 K HN 0.593 nan 8.250 nan 0.000 0.474 55 L N 2.574 123.488 121.223 -0.517 0.000 2.397 55 L HA 0.091 4.425 4.340 -0.011 0.000 0.271 55 L C 0.661 177.300 176.870 -0.387 0.000 1.148 55 L CA -0.225 54.380 54.840 -0.390 0.000 0.825 55 L CB 1.329 43.157 42.059 -0.386 0.000 1.117 55 L HN 0.602 nan 8.230 nan 0.000 0.456 56 S N 3.168 118.695 115.700 -0.290 0.000 2.475 56 S HA 0.260 4.723 4.470 -0.011 0.000 0.281 56 S C 0.385 174.902 174.600 -0.137 0.000 1.198 56 S CA -0.592 57.490 58.200 -0.197 0.000 1.063 56 S CB 0.086 63.234 63.200 -0.087 0.000 0.972 56 S HN 0.658 nan 8.310 nan 0.000 0.486 57 R N 2.860 123.295 120.500 -0.109 0.000 3.225 57 R HA -0.123 4.210 4.340 -0.011 0.000 0.245 57 R C -1.960 174.309 176.300 -0.051 0.000 0.928 57 R CA 0.587 56.664 56.100 -0.037 0.000 0.632 57 R CB -1.776 28.550 30.300 0.044 0.000 1.038 57 R HN 0.571 nan 8.270 nan 0.000 0.461 58 P HA -0.176 nan 4.420 nan 0.000 0.219 58 P C 0.454 177.248 177.300 -0.844 0.000 1.146 58 P CA 1.474 64.132 63.100 -0.737 0.000 0.808 58 P CB 0.045 31.072 31.700 -1.121 0.000 0.779 59 F N -1.242 118.686 119.950 -0.036 0.000 2.735 59 F HA 0.346 4.866 4.527 -0.011 0.000 0.304 59 F C 2.062 177.860 175.800 -0.003 0.000 1.119 59 F CA -0.265 57.729 58.000 -0.011 0.000 1.280 59 F CB -0.473 38.493 39.000 -0.056 0.000 0.994 59 F HN -0.172 nan 8.300 nan 0.000 0.520 60 Q N 0.253 120.092 119.800 0.066 0.000 2.424 60 Q HA 0.107 4.440 4.340 -0.011 0.000 0.204 60 Q C 0.667 176.646 176.000 -0.035 0.000 0.933 60 Q CA 0.498 56.306 55.803 0.008 0.000 0.929 60 Q CB 0.488 29.202 28.738 -0.041 0.000 1.037 60 Q HN 0.410 nan 8.270 nan 0.000 0.511 61 S N -1.689 113.988 115.700 -0.039 0.000 2.651 61 S HA 0.298 4.761 4.470 -0.011 0.000 0.279 61 S C 0.398 175.021 174.600 0.039 0.000 1.148 61 S CA -0.809 57.363 58.200 -0.046 0.000 0.837 61 S CB 0.971 64.064 63.200 -0.178 0.000 1.138 61 S HN 0.032 nan 8.310 nan 0.000 0.478 62 I N 0.993 121.587 120.570 0.040 0.000 2.202 62 I HA 0.068 4.231 4.170 -0.011 0.000 0.242 62 I C 1.974 178.086 176.117 -0.007 0.000 1.091 62 I CA 1.079 62.422 61.300 0.072 0.000 1.368 62 I CB -0.421 37.637 38.000 0.097 0.000 1.058 62 I HN 0.791 nan 8.210 nan 0.000 0.410 63 I N -0.237 120.325 120.570 -0.013 0.000 2.286 63 I HA -0.346 3.817 4.170 -0.011 0.000 0.248 63 I C 2.391 178.505 176.117 -0.006 0.000 1.115 63 I CA 1.461 62.740 61.300 -0.035 0.000 1.392 63 I CB -0.687 37.309 38.000 -0.006 0.000 1.065 63 I HN 0.373 nan 8.210 nan 0.000 0.418 64 H N 0.229 119.216 119.070 -0.137 0.000 2.326 64 H HA -0.109 4.440 4.556 -0.011 0.000 0.301 64 H C 2.403 177.608 175.328 -0.205 0.000 1.081 64 H CA 1.100 57.042 56.048 -0.176 0.000 1.334 64 H CB 0.142 29.810 29.762 -0.157 0.000 1.385 64 H HN 0.352 nan 8.280 nan 0.000 0.504 65 A N 1.558 124.388 122.820 0.017 0.000 1.908 65 A HA -0.194 4.119 4.320 -0.011 0.000 0.218 65 A C 2.240 179.717 177.584 -0.177 0.000 1.181 65 A CA 1.488 53.585 52.037 0.099 0.000 0.627 65 A CB -0.331 18.879 19.000 0.350 0.000 0.818 65 A HN 0.297 nan 8.150 nan 0.000 0.445 66 K N -0.706 119.364 120.400 -0.549 0.000 2.009 66 K HA -0.163 4.151 4.320 -0.011 0.000 0.210 66 K C 2.344 178.693 176.600 -0.417 0.000 1.049 66 K CA 1.740 57.494 56.287 -0.888 0.000 0.929 66 K CB -0.251 31.817 32.500 -0.720 0.000 0.714 66 K HN 0.409 nan 8.250 nan 0.000 0.440 67 R N 0.133 120.451 120.500 -0.304 0.000 2.105 67 R HA -0.097 4.236 4.340 -0.011 0.000 0.239 67 R C 2.423 178.595 176.300 -0.212 0.000 1.135 67 R CA 1.709 57.647 56.100 -0.270 0.000 0.967 67 R CB -0.423 29.679 30.300 -0.331 0.000 0.861 67 R HN 0.243 nan 8.270 nan 0.000 0.442 68 T N 0.267 114.706 114.554 -0.191 0.000 2.652 68 T HA -0.237 4.107 4.350 -0.011 0.000 0.267 68 T C 1.499 176.236 174.700 0.062 0.000 1.039 68 T CA 1.606 63.633 62.100 -0.121 0.000 1.153 68 T CB -0.500 68.248 68.868 -0.201 0.000 0.863 68 T HN 0.351 nan 8.240 nan 0.000 0.428 69 Y N 1.837 122.181 120.300 0.073 0.000 2.128 69 Y HA -0.171 4.372 4.550 -0.012 0.000 0.284 69 Y C 2.840 178.845 175.900 0.174 0.000 1.154 69 Y CA 1.405 59.629 58.100 0.206 0.000 1.149 69 Y CB -0.083 38.604 38.460 0.380 0.000 0.976 69 Y HN -0.048 nan 8.280 nan 0.000 0.505 70 R N 0.349 120.876 120.500 0.045 0.000 2.094 70 R HA -0.268 4.065 4.340 -0.011 0.000 0.239 70 R C 2.355 178.602 176.300 -0.089 0.000 1.137 70 R CA 2.261 58.360 56.100 -0.002 0.000 0.943 70 R CB -0.439 29.795 30.300 -0.110 0.000 0.850 70 R HN 0.538 nan 8.270 nan 0.000 0.433 71 E N 0.064 120.195 120.200 -0.115 0.000 2.072 71 E HA -0.192 4.151 4.350 -0.011 0.000 0.191 71 E C 2.036 178.578 176.600 -0.097 0.000 0.985 71 E CA 0.910 57.240 56.400 -0.117 0.000 0.801 71 E CB -0.040 29.572 29.700 -0.146 0.000 0.750 71 E HN 0.136 nan 8.360 nan 0.000 0.452 72 L N 1.454 122.622 121.223 -0.093 0.000 2.027 72 L HA -0.131 4.202 4.340 -0.011 0.000 0.206 72 L C 2.461 179.288 176.870 -0.072 0.000 1.074 72 L CA 1.813 56.610 54.840 -0.072 0.000 0.745 72 L CB -0.612 41.439 42.059 -0.012 0.000 0.898 72 L HN 0.021 nan 8.230 nan 0.000 0.433 73 R N -0.822 119.573 120.500 -0.176 0.000 2.094 73 R HA -0.239 4.095 4.340 -0.011 0.000 0.239 73 R C 2.310 178.638 176.300 0.046 0.000 1.137 73 R CA 2.297 58.306 56.100 -0.151 0.000 0.943 73 R CB -0.655 29.356 30.300 -0.481 0.000 0.850 73 R HN 0.422 nan 8.270 nan 0.000 0.433 74 L N 1.131 122.360 121.223 0.011 0.000 1.970 74 L HA -0.169 4.165 4.340 -0.011 0.000 0.212 74 L C 2.158 179.071 176.870 0.072 0.000 1.071 74 L CA 1.774 56.645 54.840 0.050 0.000 0.751 74 L CB -0.606 41.455 42.059 0.002 0.000 0.889 74 L HN 0.272 nan 8.230 nan 0.000 0.432 75 L N -0.884 120.351 121.223 0.019 0.000 2.201 75 L HA -0.203 4.130 4.340 -0.011 0.000 0.212 75 L C 2.492 179.382 176.870 0.033 0.000 1.105 75 L CA 1.013 55.863 54.840 0.017 0.000 0.775 75 L CB -0.541 41.498 42.059 -0.033 0.000 0.913 75 L HN 0.308 nan 8.230 nan 0.000 0.440 76 K N -0.665 119.750 120.400 0.025 0.000 2.209 76 K HA -0.159 4.154 4.320 -0.011 0.000 0.204 76 K C 1.209 177.683 176.600 -0.211 0.000 1.048 76 K CA 1.142 57.410 56.287 -0.031 0.000 0.940 76 K CB -0.034 32.434 32.500 -0.054 0.000 0.729 76 K HN 0.403 nan 8.250 nan 0.000 0.451 77 H N -1.307 117.761 119.070 -0.003 0.000 2.594 77 H HA 0.205 4.755 4.556 -0.011 0.000 0.279 77 H C -0.412 174.985 175.328 0.114 0.000 1.042 77 H CA -0.121 55.927 56.048 -0.001 0.000 1.177 77 H CB 0.487 30.213 29.762 -0.061 0.000 1.524 77 H HN -0.097 nan 8.280 nan 0.000 0.537 78 M N 1.393 121.108 119.600 0.192 0.000 2.055 78 M HA 0.264 4.737 4.480 -0.011 0.000 0.347 78 M C -0.645 175.764 176.300 0.182 0.000 1.123 78 M CA 0.100 55.565 55.300 0.274 0.000 1.035 78 M CB 0.651 33.367 32.600 0.194 0.000 1.484 78 M HN 0.074 nan 8.290 nan 0.000 0.428 79 K N 2.849 123.365 120.400 0.194 0.000 2.752 79 K HA 0.341 4.654 4.320 -0.011 0.000 0.199 79 K C -1.023 175.500 176.600 -0.128 0.000 1.069 79 K CA -0.372 55.940 56.287 0.042 0.000 1.033 79 K CB 1.387 33.931 32.500 0.072 0.000 1.229 79 K HN 0.557 nan 8.250 nan 0.000 0.572 80 H N 0.896 119.768 119.070 -0.331 0.000 3.029 80 H HA 0.091 4.641 4.556 -0.011 0.000 0.358 80 H C 0.003 175.174 175.328 -0.262 0.000 1.129 80 H CA -0.308 55.444 56.048 -0.493 0.000 1.230 80 H CB 1.831 30.960 29.762 -1.054 0.000 1.827 80 H HN 0.305 nan 8.280 nan 0.000 0.530 81 E N 2.209 122.179 120.200 -0.382 0.000 2.171 81 E HA -0.164 4.179 4.350 -0.011 0.000 0.197 81 E C 0.534 177.115 176.600 -0.032 0.000 0.997 81 E CA 1.789 58.088 56.400 -0.168 0.000 0.810 81 E CB 0.053 29.642 29.700 -0.186 0.000 0.738 81 E HN 0.557 nan 8.360 nan 0.000 0.467 82 N N -0.708 118.081 118.700 0.149 0.000 2.251 82 N HA 0.138 4.872 4.740 -0.011 0.000 0.217 82 N C -1.266 174.254 175.510 0.016 0.000 1.124 82 N CA -0.165 52.928 53.050 0.073 0.000 0.843 82 N CB 1.235 39.749 38.487 0.046 0.000 1.024 82 N HN -0.138 nan 8.380 nan 0.000 0.501 83 V N 1.057 120.988 119.914 0.028 0.000 2.709 83 V HA 0.273 4.387 4.120 -0.011 0.000 0.308 83 V C 0.123 176.222 176.094 0.008 0.000 1.062 83 V CA -1.117 61.180 62.300 -0.004 0.000 0.901 83 V CB 2.619 34.438 31.823 -0.008 0.000 1.003 83 V HN 0.164 nan 8.190 nan 0.000 0.425 84 I N 3.236 123.803 120.570 -0.005 0.000 2.906 84 I HA 0.191 4.354 4.170 -0.011 0.000 0.302 84 I C 0.832 176.962 176.117 0.022 0.000 1.220 84 I CA 0.977 62.273 61.300 -0.007 0.000 1.441 84 I CB 0.363 38.326 38.000 -0.061 0.000 1.336 84 I HN 0.824 nan 8.210 nan 0.000 0.565 85 G N 7.448 116.273 108.800 0.043 0.000 2.454 85 G HA2 0.502 4.455 3.960 -0.011 0.000 0.329 85 G HA3 0.502 4.455 3.960 -0.011 0.000 0.329 85 G C -0.989 173.932 174.900 0.036 0.000 1.177 85 G CA -0.810 44.321 45.100 0.052 0.000 0.951 85 G HN 0.587 nan 8.290 nan 0.000 0.485 86 L N 1.604 122.856 121.223 0.049 0.000 2.281 86 L HA 0.194 4.527 4.340 -0.011 0.000 0.285 86 L C 0.794 177.729 176.870 0.107 0.000 1.074 86 L CA -0.689 54.170 54.840 0.031 0.000 0.817 86 L CB 1.517 43.592 42.059 0.027 0.000 1.168 86 L HN 0.427 nan 8.230 nan 0.000 0.434 87 L N 2.695 123.933 121.223 0.025 0.000 2.202 87 L HA 0.223 4.557 4.340 -0.011 0.000 0.205 87 L C 0.230 177.213 176.870 0.187 0.000 1.083 87 L CA 1.269 56.143 54.840 0.057 0.000 0.790 87 L CB -0.077 41.921 42.059 -0.101 0.000 0.942 87 L HN 0.592 nan 8.230 nan 0.000 0.452 88 D N -2.496 117.910 120.400 0.011 0.000 2.663 88 D HA 0.389 5.022 4.640 -0.011 0.000 0.233 88 D C -1.636 174.430 176.300 -0.390 0.000 1.240 88 D CA -0.179 53.784 54.000 -0.063 0.000 0.774 88 D CB 2.169 43.115 40.800 0.243 0.000 1.443 88 D HN -0.269 nan 8.370 nan 0.000 0.441 89 V N 3.361 122.932 119.914 -0.572 0.000 2.760 89 V HA 0.924 5.038 4.120 -0.011 0.000 0.309 89 V C -1.569 174.514 176.094 -0.019 0.000 1.077 89 V CA -0.455 61.613 62.300 -0.387 0.000 0.910 89 V CB 1.280 32.805 31.823 -0.496 0.000 1.008 89 V HN 0.525 nan 8.190 nan 0.000 0.424 90 F N 2.485 122.483 119.950 0.081 0.000 2.685 90 F HA 0.923 5.444 4.527 -0.010 0.000 0.315 90 F C -0.751 175.243 175.800 0.324 0.000 1.126 90 F CA -0.581 57.545 58.000 0.211 0.000 0.950 90 F CB 1.766 40.923 39.000 0.260 0.000 1.360 90 F HN 0.602 nan 8.300 nan 0.000 0.469 91 T N 0.624 115.580 114.554 0.670 0.000 2.956 91 T HA 0.485 4.829 4.350 -0.011 0.000 0.312 91 T C -2.540 172.287 174.700 0.212 0.000 1.151 91 T CA -1.586 60.833 62.100 0.531 0.000 1.024 91 T CB 1.906 71.128 68.868 0.591 0.000 1.140 91 T HN 0.447 nan 8.240 nan 0.000 0.473 92 P HA 0.142 nan 4.420 nan 0.000 0.218 92 P C 0.365 177.503 177.300 -0.270 0.000 1.149 92 P CA 0.492 63.303 63.100 -0.481 0.000 0.817 92 P CB -0.107 31.505 31.700 -0.148 0.000 0.785 93 A N 0.418 123.246 122.820 0.013 0.000 2.547 93 A HA 0.017 4.330 4.320 -0.011 0.000 0.233 93 A C 0.954 178.570 177.584 0.054 0.000 1.067 93 A CA 0.394 52.468 52.037 0.062 0.000 0.763 93 A CB 0.072 19.182 19.000 0.183 0.000 1.007 93 A HN 0.161 nan 8.150 nan 0.000 0.506 94 R N 0.476 121.000 120.500 0.039 0.000 2.437 94 R HA 0.258 4.592 4.340 -0.011 0.000 0.257 94 R C 0.112 176.474 176.300 0.103 0.000 0.927 94 R CA 0.581 56.725 56.100 0.075 0.000 1.078 94 R CB -0.148 30.174 30.300 0.035 0.000 1.161 94 R HN 0.649 nan 8.270 nan 0.000 0.529 95 S N -0.797 114.920 115.700 0.029 0.000 2.651 95 S HA 0.313 4.776 4.470 -0.011 0.000 0.279 95 S C 0.180 174.543 174.600 -0.395 0.000 1.148 95 S CA -1.005 57.162 58.200 -0.056 0.000 0.837 95 S CB 1.370 64.548 63.200 -0.037 0.000 1.138 95 S HN 0.031 nan 8.310 nan 0.000 0.478 96 L N 1.029 121.920 121.223 -0.554 0.000 2.376 96 L HA 0.086 4.419 4.340 -0.011 0.000 0.219 96 L C 2.221 178.924 176.870 -0.278 0.000 1.133 96 L CA 1.659 56.064 54.840 -0.725 0.000 0.816 96 L CB -0.769 41.012 42.059 -0.463 0.000 0.933 96 L HN 0.834 nan 8.230 nan 0.000 0.449 97 E N -0.321 119.779 120.200 -0.167 0.000 2.170 97 E HA -0.177 4.166 4.350 -0.011 0.000 0.191 97 E C 1.324 177.887 176.600 -0.062 0.000 0.981 97 E CA 1.034 57.380 56.400 -0.091 0.000 0.830 97 E CB -0.403 29.260 29.700 -0.062 0.000 0.775 97 E HN 0.677 nan 8.360 nan 0.000 0.470 98 E N 0.369 120.537 120.200 -0.055 0.000 2.479 98 E HA 0.062 4.406 4.350 -0.011 0.000 0.193 98 E C -0.338 176.283 176.600 0.035 0.000 1.049 98 E CA -0.423 55.968 56.400 -0.014 0.000 0.870 98 E CB -0.174 29.522 29.700 -0.008 0.000 0.944 98 E HN 0.043 nan 8.360 nan 0.000 0.492 99 F N 2.096 121.934 119.950 -0.187 0.000 2.462 99 F HA 0.170 4.691 4.527 -0.011 0.000 0.360 99 F C 0.528 176.318 175.800 -0.017 0.000 1.134 99 F CA -0.167 57.739 58.000 -0.156 0.000 1.148 99 F CB 0.136 38.891 39.000 -0.408 0.000 1.147 99 F HN -0.142 nan 8.300 nan 0.000 0.550 100 N N 3.169 121.733 118.700 -0.226 0.000 2.011 100 N HA 0.034 4.767 4.740 -0.011 0.000 0.228 100 N C -1.219 174.217 175.510 -0.123 0.000 1.378 100 N CA 0.032 53.014 53.050 -0.114 0.000 0.852 100 N CB 0.770 39.237 38.487 -0.033 0.000 1.111 100 N HN 0.481 nan 8.380 nan 0.000 0.497 101 D N 0.897 121.224 120.400 -0.122 0.000 2.896 101 D HA 0.250 4.883 4.640 -0.011 0.000 0.241 101 D C -0.927 175.410 176.300 0.062 0.000 1.188 101 D CA -0.290 53.662 54.000 -0.080 0.000 0.879 101 D CB 3.377 44.221 40.800 0.073 0.000 1.553 101 D HN -0.201 nan 8.370 nan 0.000 0.515 102 V N 2.002 121.863 119.914 -0.088 0.000 2.656 102 V HA 0.646 4.759 4.120 -0.011 0.000 0.307 102 V C -1.898 174.064 176.094 -0.221 0.000 1.051 102 V CA -0.345 61.982 62.300 0.045 0.000 0.893 102 V CB 1.362 33.288 31.823 0.172 0.000 0.999 102 V HN 0.382 nan 8.190 nan 0.000 0.426 103 Y N 5.559 125.616 120.300 -0.406 0.000 2.409 103 Y HA 0.743 5.287 4.550 -0.010 0.000 0.343 103 Y C -0.098 175.427 175.900 -0.625 0.000 0.973 103 Y CA -1.031 56.700 58.100 -0.617 0.000 1.064 103 Y CB 2.044 39.846 38.460 -1.097 0.000 1.207 103 Y HN 0.589 nan 8.280 nan 0.000 0.452 104 L N 3.691 124.750 121.223 -0.272 0.000 2.341 104 L HA 0.767 5.100 4.340 -0.011 0.000 0.278 104 L C -0.950 175.809 176.870 -0.185 0.000 1.005 104 L CA -1.075 53.621 54.840 -0.240 0.000 0.818 104 L CB 1.728 43.676 42.059 -0.185 0.000 1.259 104 L HN 0.299 nan 8.230 nan 0.000 0.418 105 V N 1.342 121.149 119.914 -0.178 0.000 2.495 105 V HA 0.713 4.827 4.120 -0.011 0.000 0.298 105 V C 0.159 176.186 176.094 -0.112 0.000 1.031 105 V CA -0.354 61.863 62.300 -0.138 0.000 0.871 105 V CB 1.925 33.663 31.823 -0.142 0.000 0.988 105 V HN 0.940 nan 8.190 nan 0.000 0.432 106 T N 0.427 114.922 114.554 -0.098 0.000 2.838 106 T HA 0.566 4.910 4.350 -0.011 0.000 0.292 106 T C -0.451 174.193 174.700 -0.093 0.000 1.113 106 T CA -0.829 61.212 62.100 -0.099 0.000 1.008 106 T CB 1.139 69.974 68.868 -0.055 0.000 1.259 106 T HN 0.612 nan 8.240 nan 0.000 0.520 107 H N 0.304 119.381 119.070 0.012 0.000 3.001 107 H HA 0.335 4.884 4.556 -0.011 0.000 0.334 107 H C 0.218 175.561 175.328 0.025 0.000 1.034 107 H CA -0.284 55.778 56.048 0.022 0.000 1.420 107 H CB 0.227 30.002 29.762 0.021 0.000 1.405 107 H HN 0.468 nan 8.280 nan 0.000 0.593 108 L N 3.987 125.309 121.223 0.165 0.000 2.455 108 L HA 0.071 4.404 4.340 -0.011 0.000 0.272 108 L C -0.406 176.551 176.870 0.146 0.000 1.174 108 L CA 0.319 55.239 54.840 0.133 0.000 0.869 108 L CB 0.217 42.347 42.059 0.118 0.000 1.130 108 L HN 0.593 nan 8.230 nan 0.000 0.474 109 M N 5.458 125.161 119.600 0.171 0.000 2.055 109 M HA 0.293 4.766 4.480 -0.011 0.000 0.346 109 M C 1.099 177.518 176.300 0.199 0.000 1.074 109 M CA -0.293 55.127 55.300 0.200 0.000 1.009 109 M CB 0.620 33.381 32.600 0.268 0.000 1.423 109 M HN 0.758 nan 8.290 nan 0.000 0.410 110 G N 3.146 112.021 108.800 0.124 0.000 2.524 110 G HA2 0.077 4.030 3.960 -0.011 0.000 0.215 110 G HA3 0.077 4.030 3.960 -0.011 0.000 0.215 110 G C 0.475 175.407 174.900 0.053 0.000 1.239 110 G CA 0.529 45.678 45.100 0.081 0.000 0.798 110 G HN 0.760 nan 8.290 nan 0.000 0.557 111 A N 0.840 123.693 122.820 0.056 0.000 2.290 111 A HA 0.583 4.897 4.320 -0.011 0.000 0.310 111 A C -0.298 177.307 177.584 0.035 0.000 1.202 111 A CA -0.244 51.810 52.037 0.029 0.000 0.837 111 A CB 0.776 19.798 19.000 0.036 0.000 1.139 111 A HN 0.488 nan 8.150 nan 0.000 0.509 112 D N 1.447 121.834 120.400 -0.021 0.000 2.487 112 D HA 0.284 4.918 4.640 -0.011 0.000 0.262 112 D C 0.866 177.160 176.300 -0.010 0.000 1.130 112 D CA -0.756 53.235 54.000 -0.014 0.000 1.038 112 D CB 0.313 41.042 40.800 -0.118 0.000 1.142 112 D HN 0.192 nan 8.370 nan 0.000 0.575 113 L N 0.250 121.464 121.223 -0.015 0.000 2.083 113 L HA -0.053 4.281 4.340 -0.011 0.000 0.209 113 L C 1.494 178.348 176.870 -0.027 0.000 1.083 113 L CA 1.864 56.689 54.840 -0.026 0.000 0.752 113 L CB -1.096 40.934 42.059 -0.048 0.000 0.899 113 L HN 0.533 nan 8.230 nan 0.000 0.433 114 N N -0.635 118.045 118.700 -0.032 0.000 2.381 114 N HA -0.146 4.587 4.740 -0.011 0.000 0.182 114 N C 0.870 176.375 175.510 -0.007 0.000 1.025 114 N CA 0.635 53.678 53.050 -0.011 0.000 0.888 114 N CB -0.134 38.355 38.487 0.003 0.000 0.965 114 N HN 0.500 nan 8.380 nan 0.000 0.438 115 N N 0.010 118.699 118.700 -0.017 0.000 2.680 115 N HA 0.017 4.750 4.740 -0.011 0.000 0.197 115 N C 0.738 176.253 175.510 0.008 0.000 1.288 115 N CA 0.404 53.450 53.050 -0.006 0.000 0.924 115 N CB 0.315 38.796 38.487 -0.009 0.000 1.025 115 N HN 0.328 nan 8.380 nan 0.000 0.447 116 I N -2.339 118.233 120.570 0.004 0.000 4.676 116 I HA -0.051 4.112 4.170 -0.011 0.000 0.306 116 I C 0.866 176.976 176.117 -0.011 0.000 1.178 116 I CA 0.230 61.534 61.300 0.006 0.000 1.335 116 I CB 0.523 38.527 38.000 0.008 0.000 1.541 116 I HN -0.136 nan 8.210 nan 0.000 0.469 117 V N 2.187 122.091 119.914 -0.017 0.000 3.383 117 V HA -0.103 4.011 4.120 -0.011 0.000 0.272 117 V C 1.968 178.063 176.094 0.002 0.000 1.181 117 V CA 1.175 63.465 62.300 -0.015 0.000 1.171 117 V CB -1.379 30.442 31.823 -0.002 0.000 0.800 117 V HN 0.328 nan 8.190 nan 0.000 0.515 118 K N 0.988 121.392 120.400 0.007 0.000 2.056 118 K HA -0.019 4.294 4.320 -0.011 0.000 0.205 118 K C 2.094 178.700 176.600 0.011 0.000 1.035 118 K CA 1.585 57.880 56.287 0.012 0.000 0.955 118 K CB -0.518 31.991 32.500 0.015 0.000 0.769 118 K HN 0.643 nan 8.250 nan 0.000 0.447 119 C N 1.900 121.209 119.300 0.015 0.000 2.626 119 C HA 0.156 4.609 4.460 -0.011 0.000 0.266 119 C C 0.486 175.492 174.990 0.026 0.000 1.317 119 C CA -0.489 58.541 59.018 0.021 0.000 1.716 119 C CB -1.310 26.445 27.740 0.025 0.000 1.819 119 C HN 0.421 nan 8.230 nan 0.000 0.578 120 Q N -1.544 118.269 119.800 0.023 0.000 2.472 120 Q HA 0.566 4.899 4.340 -0.011 0.000 0.281 120 Q C -1.047 174.964 176.000 0.018 0.000 0.997 120 Q CA -0.604 55.217 55.803 0.030 0.000 0.828 120 Q CB 1.293 30.065 28.738 0.057 0.000 1.443 120 Q HN 0.113 nan 8.270 nan 0.000 0.390 121 K N 2.527 122.941 120.400 0.023 0.000 2.292 121 K HA 0.342 4.655 4.320 -0.011 0.000 0.290 121 K C -0.225 176.395 176.600 0.033 0.000 1.083 121 K CA -0.458 55.840 56.287 0.020 0.000 0.918 121 K CB -0.065 32.447 32.500 0.021 0.000 1.089 121 K HN 0.421 nan 8.250 nan 0.000 0.473 122 L N 2.828 124.058 121.223 0.011 0.000 2.461 122 L HA 0.204 4.537 4.340 -0.011 0.000 0.272 122 L C 1.547 178.462 176.870 0.075 0.000 1.197 122 L CA 0.205 55.055 54.840 0.017 0.000 0.836 122 L CB 0.480 42.469 42.059 -0.115 0.000 1.105 122 L HN 0.926 nan 8.230 nan 0.000 0.477 123 T N -1.942 112.696 114.554 0.141 0.000 2.849 123 T HA 0.089 4.433 4.350 -0.011 0.000 0.284 123 T C 0.961 175.750 174.700 0.148 0.000 1.004 123 T CA -0.606 61.572 62.100 0.131 0.000 1.021 123 T CB 1.096 70.042 68.868 0.131 0.000 1.013 123 T HN 0.557 nan 8.240 nan 0.000 0.527 124 D N 0.154 120.633 120.400 0.132 0.000 2.133 124 D HA -0.178 4.456 4.640 -0.011 0.000 0.195 124 D C 1.648 178.047 176.300 0.164 0.000 0.997 124 D CA 1.719 55.815 54.000 0.159 0.000 0.840 124 D CB -0.366 40.522 40.800 0.147 0.000 0.947 124 D HN 0.852 nan 8.370 nan 0.000 0.452 125 D N -1.969 118.523 120.400 0.154 0.000 2.224 125 D HA -0.141 4.492 4.640 -0.011 0.000 0.205 125 D C 1.970 178.425 176.300 0.259 0.000 0.965 125 D CA 0.920 55.028 54.000 0.180 0.000 0.852 125 D CB -0.111 40.772 40.800 0.139 0.000 0.947 125 D HN 0.422 nan 8.370 nan 0.000 0.494 126 H N -1.002 118.147 119.070 0.131 0.000 2.357 126 H HA -0.072 4.477 4.556 -0.011 0.000 0.301 126 H C 1.987 177.403 175.328 0.146 0.000 1.082 126 H CA 1.172 57.309 56.048 0.150 0.000 1.342 126 H CB 0.273 30.102 29.762 0.112 0.000 1.389 126 H HN 0.030 nan 8.280 nan 0.000 0.511 127 V N 1.101 121.144 119.914 0.216 0.000 2.287 127 V HA -0.319 3.795 4.120 -0.011 0.000 0.248 127 V C 2.328 178.572 176.094 0.250 0.000 1.053 127 V CA 2.088 64.493 62.300 0.175 0.000 1.027 127 V CB -0.661 31.273 31.823 0.185 0.000 0.646 127 V HN 0.528 nan 8.190 nan 0.000 0.447 128 Q N -1.119 118.799 119.800 0.197 0.000 2.045 128 Q HA -0.254 4.080 4.340 -0.011 0.000 0.206 128 Q C 2.203 178.305 176.000 0.169 0.000 0.991 128 Q CA 2.288 58.160 55.803 0.114 0.000 0.851 128 Q CB -0.358 28.335 28.738 -0.074 0.000 0.911 128 Q HN 0.620 nan 8.270 nan 0.000 0.418 129 F N 1.124 120.925 119.950 -0.248 0.000 2.102 129 F HA -0.174 4.347 4.527 -0.011 0.000 0.298 129 F C 1.793 177.505 175.800 -0.147 0.000 1.105 129 F CA 1.264 58.948 58.000 -0.528 0.000 1.239 129 F CB -0.328 38.427 39.000 -0.409 0.000 0.991 129 F HN -0.022 nan 8.300 nan 0.000 0.474 130 L N -0.424 120.752 121.223 -0.078 0.000 2.017 130 L HA -0.250 4.083 4.340 -0.011 0.000 0.208 130 L C 2.438 179.235 176.870 -0.122 0.000 1.073 130 L CA 0.835 55.582 54.840 -0.155 0.000 0.745 130 L CB -0.726 41.309 42.059 -0.040 0.000 0.894 130 L HN 0.097 nan 8.230 nan 0.000 0.432 131 I N -1.154 119.438 120.570 0.036 0.000 2.353 131 I HA -0.279 3.884 4.170 -0.011 0.000 0.248 131 I C 2.497 178.530 176.117 -0.141 0.000 1.119 131 I CA 1.368 62.707 61.300 0.065 0.000 1.417 131 I CB -1.189 36.997 38.000 0.310 0.000 1.078 131 I HN 0.248 nan 8.210 nan 0.000 0.421 132 Y N 2.448 122.541 120.300 -0.345 0.000 2.081 132 Y HA -0.311 4.233 4.550 -0.011 0.000 0.280 132 Y C 2.733 178.384 175.900 -0.415 0.000 1.163 132 Y CA 2.047 59.740 58.100 -0.678 0.000 1.135 132 Y CB -0.432 37.774 38.460 -0.423 0.000 0.970 132 Y HN 0.234 nan 8.280 nan 0.000 0.498 133 Q N -0.281 119.297 119.800 -0.370 0.000 2.170 133 Q HA -0.159 4.174 4.340 -0.011 0.000 0.203 133 Q C 2.316 178.119 176.000 -0.328 0.000 0.976 133 Q CA 1.907 57.485 55.803 -0.375 0.000 0.858 133 Q CB -0.187 28.322 28.738 -0.382 0.000 0.907 133 Q HN 0.582 nan 8.270 nan 0.000 0.433 134 I N 0.322 120.720 120.570 -0.286 0.000 2.252 134 I HA -0.283 3.880 4.170 -0.011 0.000 0.245 134 I C 2.051 178.002 176.117 -0.278 0.000 1.102 134 I CA 1.093 62.251 61.300 -0.238 0.000 1.385 134 I CB -0.141 37.751 38.000 -0.179 0.000 1.064 134 I HN 0.175 nan 8.210 nan 0.000 0.414 135 L N -0.004 121.016 121.223 -0.337 0.000 2.156 135 L HA -0.140 4.194 4.340 -0.011 0.000 0.208 135 L C 2.732 179.386 176.870 -0.360 0.000 1.095 135 L CA 0.990 55.631 54.840 -0.332 0.000 0.770 135 L CB -0.439 41.392 42.059 -0.380 0.000 0.914 135 L HN 0.183 nan 8.230 nan 0.000 0.439 136 R N 0.095 120.312 120.500 -0.472 0.000 2.066 136 R HA -0.117 4.216 4.340 -0.011 0.000 0.232 136 R C 2.270 178.422 176.300 -0.246 0.000 1.131 136 R CA 1.415 57.296 56.100 -0.364 0.000 0.955 136 R CB -0.465 29.540 30.300 -0.492 0.000 0.851 136 R HN 0.370 nan 8.270 nan 0.000 0.432 137 G N 1.065 109.696 108.800 -0.282 0.000 2.418 137 G HA2 -0.252 3.701 3.960 -0.011 0.000 0.217 137 G HA3 -0.252 3.701 3.960 -0.011 0.000 0.217 137 G C 1.270 175.974 174.900 -0.328 0.000 1.158 137 G CA 0.426 45.282 45.100 -0.407 0.000 0.771 137 G HN 0.217 nan 8.290 nan 0.000 0.545 138 L N 0.779 121.816 121.223 -0.310 0.000 2.056 138 L HA 0.094 4.427 4.340 -0.011 0.000 0.207 138 L C 2.729 179.361 176.870 -0.397 0.000 1.078 138 L CA 2.079 56.667 54.840 -0.420 0.000 0.749 138 L CB -0.563 41.225 42.059 -0.452 0.000 0.901 138 L HN 0.277 nan 8.230 nan 0.000 0.433 139 K N -1.552 118.715 120.400 -0.220 0.000 2.059 139 K HA -0.322 3.991 4.320 -0.011 0.000 0.212 139 K C 2.318 178.905 176.600 -0.021 0.000 1.050 139 K CA 2.349 58.594 56.287 -0.070 0.000 0.927 139 K CB -0.545 31.940 32.500 -0.026 0.000 0.714 139 K HN 0.358 nan 8.250 nan 0.000 0.447 140 Y N 1.266 121.435 120.300 -0.219 0.000 2.114 140 Y HA -0.183 4.361 4.550 -0.011 0.000 0.284 140 Y C 1.978 177.808 175.900 -0.116 0.000 1.143 140 Y CA 1.857 59.843 58.100 -0.191 0.000 1.135 140 Y CB -0.210 37.961 38.460 -0.483 0.000 0.980 140 Y HN 0.035 nan 8.280 nan 0.000 0.499 141 I N -0.312 120.215 120.570 -0.072 0.000 2.127 141 I HA -0.427 3.736 4.170 -0.011 0.000 0.241 141 I C 2.281 178.403 176.117 0.008 0.000 1.075 141 I CA 2.107 63.368 61.300 -0.066 0.000 1.334 141 I CB -0.714 37.266 38.000 -0.033 0.000 1.040 141 I HN 0.372 nan 8.210 nan 0.000 0.405 142 H N -0.194 118.844 119.070 -0.053 0.000 2.456 142 H HA -0.130 4.419 4.556 -0.011 0.000 0.296 142 H C 2.429 177.724 175.328 -0.054 0.000 1.079 142 H CA 1.178 57.204 56.048 -0.038 0.000 1.322 142 H CB 0.056 29.809 29.762 -0.015 0.000 1.388 142 H HN 0.412 nan 8.280 nan 0.000 0.538 143 S N 0.312 116.032 115.700 0.033 0.000 2.522 143 S HA 0.060 4.524 4.470 -0.011 0.000 0.227 143 S C 2.011 176.570 174.600 -0.068 0.000 0.986 143 S CA 0.392 58.578 58.200 -0.022 0.000 0.929 143 S CB 0.217 63.390 63.200 -0.045 0.000 0.769 143 S HN 0.392 nan 8.310 nan 0.000 0.529 144 A N 0.766 123.522 122.820 -0.107 0.000 2.251 144 A HA 0.313 4.627 4.320 -0.011 0.000 0.209 144 A C 0.556 178.125 177.584 -0.025 0.000 1.187 144 A CA 0.361 52.347 52.037 -0.085 0.000 0.823 144 A CB -0.713 18.208 19.000 -0.131 0.000 0.846 144 A HN 0.467 nan 8.150 nan 0.000 0.486 145 D N -0.995 119.399 120.400 -0.010 0.000 2.723 145 D HA -0.122 4.512 4.640 -0.011 0.000 0.236 145 D C -0.538 175.752 176.300 -0.017 0.000 1.138 145 D CA 0.681 54.675 54.000 -0.010 0.000 0.676 145 D CB -0.809 39.986 40.800 -0.009 0.000 1.069 145 D HN 0.290 nan 8.370 nan 0.000 0.430 146 I N 0.847 121.425 120.570 0.012 0.000 2.493 146 I HA 0.451 4.614 4.170 -0.011 0.000 0.298 146 I C 0.722 176.893 176.117 0.090 0.000 0.998 146 I CA -0.646 60.663 61.300 0.015 0.000 1.137 146 I CB 1.575 39.580 38.000 0.008 0.000 1.310 146 I HN -0.031 nan 8.210 nan 0.000 0.445 147 I N 4.500 125.105 120.570 0.058 0.000 2.404 147 I HA 0.218 4.382 4.170 -0.011 0.000 0.293 147 I C 1.203 177.404 176.117 0.140 0.000 0.992 147 I CA -0.538 60.841 61.300 0.132 0.000 1.149 147 I CB 1.787 39.843 38.000 0.094 0.000 1.315 147 I HN 0.615 nan 8.210 nan 0.000 0.446 148 H N 5.925 125.065 119.070 0.118 0.000 2.326 148 H HA -0.034 4.515 4.556 -0.011 0.000 0.301 148 H C 1.036 176.401 175.328 0.061 0.000 1.081 148 H CA 2.145 58.230 56.048 0.062 0.000 1.334 148 H CB 0.264 30.051 29.762 0.042 0.000 1.385 148 H HN 0.618 nan 8.280 nan 0.000 0.504 149 R N -1.741 118.928 120.500 0.282 0.000 3.785 149 R HA -0.171 4.162 4.340 -0.011 0.000 0.476 149 R C -0.495 175.932 176.300 0.210 0.000 0.905 149 R CA 1.193 57.406 56.100 0.189 0.000 1.412 149 R CB -1.636 28.746 30.300 0.138 0.000 2.077 149 R HN 0.402 nan 8.270 nan 0.000 0.504 150 D N 0.170 120.819 120.400 0.415 0.000 3.078 150 D HA 0.217 4.851 4.640 -0.011 0.000 0.363 150 D C -0.855 175.585 176.300 0.233 0.000 1.391 150 D CA -0.178 54.004 54.000 0.304 0.000 0.754 150 D CB 0.366 41.304 40.800 0.231 0.000 1.238 150 D HN 0.093 nan 8.370 nan 0.000 0.500 151 L N 2.224 123.467 121.223 0.033 0.000 2.369 151 L HA 0.252 4.586 4.340 -0.011 0.000 0.279 151 L C 0.322 177.089 176.870 -0.171 0.000 1.108 151 L CA 0.472 55.167 54.840 -0.243 0.000 0.852 151 L CB 0.205 42.121 42.059 -0.240 0.000 1.169 151 L HN 0.112 nan 8.230 nan 0.000 0.452 152 K N 2.946 123.187 120.400 -0.266 0.000 2.575 152 K HA 0.450 4.763 4.320 -0.011 0.000 0.279 152 K C -2.768 173.603 176.600 -0.382 0.000 0.969 152 K CA -1.651 54.310 56.287 -0.544 0.000 0.868 152 K CB 1.524 33.789 32.500 -0.391 0.000 1.457 152 K HN -0.086 nan 8.250 nan 0.000 0.426 153 P HA -0.208 nan 4.420 nan 0.000 0.218 153 P C 1.174 178.407 177.300 -0.112 0.000 1.148 153 P CA 1.570 64.547 63.100 -0.205 0.000 0.822 153 P CB 0.064 31.676 31.700 -0.146 0.000 0.784 154 S N -1.903 113.729 115.700 -0.113 0.000 2.603 154 S HA -0.042 4.421 4.470 -0.011 0.000 0.229 154 S C 1.302 175.928 174.600 0.043 0.000 0.972 154 S CA 0.703 58.838 58.200 -0.109 0.000 0.935 154 S CB -1.362 61.758 63.200 -0.133 0.000 0.769 154 S HN 0.211 nan 8.310 nan 0.000 0.536 155 N N 0.377 119.158 118.700 0.136 0.000 2.238 155 N HA 0.375 5.108 4.740 -0.011 0.000 0.222 155 N C -1.117 174.526 175.510 0.222 0.000 1.133 155 N CA -0.101 53.150 53.050 0.335 0.000 0.854 155 N CB 0.390 38.997 38.487 0.200 0.000 1.041 155 N HN 0.344 nan 8.380 nan 0.000 0.510 156 L N 1.192 122.521 121.223 0.177 0.000 2.372 156 L HA 0.566 4.899 4.340 -0.011 0.000 0.273 156 L C -0.493 176.467 176.870 0.150 0.000 0.989 156 L CA -0.829 54.059 54.840 0.081 0.000 0.841 156 L CB 1.679 43.719 42.059 -0.031 0.000 1.225 156 L HN -0.060 nan 8.230 nan 0.000 0.414 157 A N 3.966 126.890 122.820 0.174 0.000 2.362 157 A HA 0.691 5.005 4.320 -0.011 0.000 0.276 157 A C -0.322 177.304 177.584 0.069 0.000 1.153 157 A CA -0.277 51.863 52.037 0.172 0.000 0.813 157 A CB 0.687 19.787 19.000 0.167 0.000 1.081 157 A HN 0.424 nan 8.150 nan 0.000 0.507 158 V N 4.504 124.455 119.914 0.062 0.000 2.483 158 V HA 0.287 4.400 4.120 -0.011 0.000 0.297 158 V C -0.150 175.975 176.094 0.053 0.000 1.027 158 V CA -0.941 61.383 62.300 0.040 0.000 0.855 158 V CB 1.519 33.364 31.823 0.037 0.000 0.995 158 V HN 1.106 nan 8.190 nan 0.000 0.424 159 N N 3.173 121.902 118.700 0.047 0.000 2.431 159 N HA 0.220 4.953 4.740 -0.011 0.000 0.289 159 N C 0.716 176.262 175.510 0.061 0.000 1.277 159 N CA -0.553 52.526 53.050 0.049 0.000 0.972 159 N CB 0.537 39.042 38.487 0.031 0.000 1.143 159 N HN 0.487 nan 8.380 nan 0.000 0.578 160 E N -1.103 119.128 120.200 0.051 0.000 2.209 160 E HA -0.127 4.217 4.350 -0.011 0.000 0.196 160 E C 0.050 176.683 176.600 0.054 0.000 0.993 160 E CA 1.405 57.835 56.400 0.049 0.000 0.819 160 E CB -0.165 29.557 29.700 0.037 0.000 0.745 160 E HN 0.538 nan 8.360 nan 0.000 0.477 161 D N -1.085 119.353 120.400 0.064 0.000 2.340 161 D HA 0.090 4.723 4.640 -0.011 0.000 0.217 161 D C -0.048 176.347 176.300 0.158 0.000 1.081 161 D CA 0.124 54.172 54.000 0.080 0.000 0.842 161 D CB 0.280 41.124 40.800 0.073 0.000 0.934 161 D HN 0.110 nan 8.370 nan 0.000 0.511 162 C N 1.392 120.787 119.300 0.158 0.000 4.417 162 C HA -0.161 4.292 4.460 -0.011 0.000 0.284 162 C C 0.515 175.588 174.990 0.138 0.000 1.379 162 C CA -0.264 58.883 59.018 0.216 0.000 1.918 162 C CB -2.635 25.311 27.740 0.344 0.000 1.280 162 C HN 0.369 nan 8.230 nan 0.000 0.783 163 E N 0.063 120.319 120.200 0.094 0.000 2.223 163 E HA 0.489 4.833 4.350 -0.011 0.000 0.282 163 E C -0.035 176.532 176.600 -0.054 0.000 1.046 163 E CA -0.012 56.389 56.400 0.001 0.000 0.857 163 E CB 0.839 30.562 29.700 0.039 0.000 1.055 163 E HN 0.569 nan 8.360 nan 0.000 0.409 164 L N 3.454 124.597 121.223 -0.134 0.000 2.317 164 L HA 0.463 4.796 4.340 -0.011 0.000 0.281 164 L C -0.981 175.839 176.870 -0.084 0.000 1.024 164 L CA -0.508 54.266 54.840 -0.109 0.000 0.810 164 L CB 0.777 42.734 42.059 -0.169 0.000 1.240 164 L HN 0.379 nan 8.230 nan 0.000 0.427 165 K N 5.605 125.976 120.400 -0.048 0.000 2.378 165 K HA 0.517 4.830 4.320 -0.011 0.000 0.252 165 K C -1.271 175.305 176.600 -0.041 0.000 0.931 165 K CA -0.673 55.590 56.287 -0.040 0.000 0.794 165 K CB 2.471 34.957 32.500 -0.023 0.000 1.181 165 K HN 0.516 nan 8.250 nan 0.000 0.425 166 I N 5.067 125.605 120.570 -0.053 0.000 2.395 166 I HA 0.305 4.468 4.170 -0.011 0.000 0.289 166 I C 0.128 176.236 176.117 -0.015 0.000 1.023 166 I CA -0.453 60.819 61.300 -0.046 0.000 1.350 166 I CB 0.409 38.367 38.000 -0.070 0.000 1.409 166 I HN 0.464 nan 8.210 nan 0.000 0.507 167 L N 2.702 123.923 121.223 -0.004 0.000 2.332 167 L HA 0.768 5.101 4.340 -0.011 0.000 0.242 167 L C -1.279 175.628 176.870 0.062 0.000 1.127 167 L CA -0.887 53.918 54.840 -0.059 0.000 0.948 167 L CB 1.799 43.672 42.059 -0.310 0.000 1.553 167 L HN 0.263 nan 8.230 nan 0.000 0.419 168 D N -0.537 119.818 120.400 -0.076 0.000 2.420 168 D HA 0.342 4.976 4.640 -0.011 0.000 0.255 168 D C -0.004 176.272 176.300 -0.040 0.000 1.185 168 D CA -0.314 53.680 54.000 -0.010 0.000 0.904 168 D CB 1.002 41.741 40.800 -0.102 0.000 1.102 168 D HN 0.514 nan 8.370 nan 0.000 0.534 169 F N 1.329 121.307 119.950 0.046 0.000 2.451 169 F HA 0.124 4.644 4.527 -0.012 0.000 0.299 169 F C 2.037 177.858 175.800 0.036 0.000 1.101 169 F CA 0.443 58.463 58.000 0.033 0.000 1.436 169 F CB 0.056 39.071 39.000 0.025 0.000 1.074 169 F HN 0.330 nan 8.300 nan 0.000 0.553 170 G N 0.311 109.246 108.800 0.226 0.000 2.365 170 G HA2 0.325 4.278 3.960 -0.011 0.000 0.249 170 G HA3 0.325 4.278 3.960 -0.011 0.000 0.249 170 G C 0.375 175.387 174.900 0.187 0.000 1.288 170 G CA -0.293 44.913 45.100 0.176 0.000 0.887 170 G HN 0.338 nan 8.290 nan 0.000 0.524 171 L N 1.270 122.549 121.223 0.092 0.000 2.966 171 L HA 0.454 4.788 4.340 -0.011 0.000 0.262 171 L C 1.114 177.773 176.870 -0.351 0.000 1.165 171 L CA 0.158 55.012 54.840 0.023 0.000 0.978 171 L CB 0.120 42.194 42.059 0.024 0.000 1.337 171 L HN 0.650 nan 8.230 nan 0.000 0.563 184 A N 2.400 124.604 122.820 -1.026 0.000 2.454 184 A HA 0.537 4.851 4.320 -0.011 0.000 0.260 184 A C 1.454 178.789 177.584 -0.415 0.000 1.106 184 A CA 0.811 52.297 52.037 -0.918 0.000 0.780 184 A CB 0.568 18.615 19.000 -1.589 0.000 1.044 184 A HN 0.822 nan 8.150 nan 0.000 0.498 185 T N 1.889 116.360 114.554 -0.138 0.000 2.624 185 T HA -0.253 4.090 4.350 -0.011 0.000 0.268 185 T C 2.152 176.914 174.700 0.105 0.000 1.041 185 T CA 1.877 64.015 62.100 0.064 0.000 1.159 185 T CB -0.321 68.581 68.868 0.056 0.000 0.863 185 T HN 0.787 nan 8.240 nan 0.000 0.434 186 R N -0.273 120.231 120.500 0.006 0.000 2.234 186 R HA -0.233 4.101 4.340 -0.011 0.000 0.262 186 R C 1.993 178.377 176.300 0.139 0.000 1.150 186 R CA 2.325 58.444 56.100 0.031 0.000 0.981 186 R CB -0.490 29.851 30.300 0.069 0.000 0.899 186 R HN 0.471 nan 8.270 nan 0.000 0.458 187 W N -0.661 120.632 121.300 -0.012 0.000 2.465 187 W HA -0.086 4.567 4.660 -0.012 0.000 0.268 187 W C 1.037 177.335 176.519 -0.368 0.000 1.242 187 W CA 0.510 57.714 57.345 -0.237 0.000 1.248 187 W CB -0.576 28.604 29.460 -0.467 0.000 1.118 187 W HN 0.254 nan 8.180 nan 0.000 0.587 188 Y N -1.007 119.514 120.300 0.368 0.000 2.557 188 Y HA 0.266 4.809 4.550 -0.011 0.000 0.247 188 Y C 1.127 177.226 175.900 0.332 0.000 1.164 188 Y CA -0.685 57.610 58.100 0.325 0.000 1.218 188 Y CB -0.146 38.441 38.460 0.212 0.000 1.210 188 Y HN -0.363 nan 8.280 nan 0.000 0.529 189 R N 1.841 122.523 120.500 0.303 0.000 2.308 189 R HA 0.611 4.944 4.340 -0.011 0.000 0.305 189 R C 0.097 176.327 176.300 -0.116 0.000 1.053 189 R CA -0.271 55.886 56.100 0.095 0.000 0.957 189 R CB 0.537 30.807 30.300 -0.050 0.000 1.022 189 R HN 0.189 nan 8.270 nan 0.000 0.461 190 A N 6.525 129.171 122.820 -0.290 0.000 2.498 190 A HA 0.183 4.496 4.320 -0.011 0.000 0.239 190 A C -1.576 175.551 177.584 -0.762 0.000 1.068 190 A CA -1.190 50.362 52.037 -0.808 0.000 0.766 190 A CB 0.101 18.811 19.000 -0.484 0.000 1.003 190 A HN 0.792 nan 8.150 nan 0.000 0.497 191 P HA -0.236 nan 4.420 nan 0.000 0.215 191 P C 1.157 178.224 177.300 -0.390 0.000 1.153 191 P CA 1.639 64.369 63.100 -0.617 0.000 0.853 191 P CB -0.005 31.308 31.700 -0.644 0.000 0.788 192 E N 0.733 120.655 120.200 -0.463 0.000 2.171 192 E HA -0.181 4.162 4.350 -0.011 0.000 0.197 192 E C 2.074 178.610 176.600 -0.107 0.000 0.997 192 E CA 1.186 57.396 56.400 -0.317 0.000 0.810 192 E CB -1.264 27.976 29.700 -0.767 0.000 0.738 192 E HN 0.327 nan 8.360 nan 0.000 0.467 193 I N 0.487 120.869 120.570 -0.313 0.000 2.353 193 I HA -0.161 4.002 4.170 -0.011 0.000 0.248 193 I C 2.724 178.777 176.117 -0.108 0.000 1.119 193 I CA 0.915 62.046 61.300 -0.281 0.000 1.417 193 I CB -0.244 37.479 38.000 -0.462 0.000 1.078 193 I HN 0.025 nan 8.210 nan 0.000 0.421 194 M N -0.071 119.427 119.600 -0.170 0.000 2.476 194 M HA -0.077 4.397 4.480 -0.011 0.000 0.262 194 M C 1.676 177.987 176.300 0.018 0.000 1.079 194 M CA 1.244 56.464 55.300 -0.134 0.000 1.104 194 M CB 0.076 32.483 32.600 -0.322 0.000 1.409 194 M HN 0.245 nan 8.290 nan 0.000 0.467 195 L N -0.339 120.916 121.223 0.053 0.000 2.628 195 L HA 0.109 4.442 4.340 -0.011 0.000 0.229 195 L C 0.330 177.279 176.870 0.133 0.000 1.137 195 L CA -0.164 54.747 54.840 0.119 0.000 0.909 195 L CB -0.396 41.812 42.059 0.248 0.000 1.137 195 L HN 0.386 nan 8.230 nan 0.000 0.470 196 N N 0.230 119.016 118.700 0.143 0.000 2.738 196 N HA -0.246 4.488 4.740 -0.011 0.000 0.249 196 N C -0.244 175.373 175.510 0.178 0.000 1.047 196 N CA 0.232 53.367 53.050 0.142 0.000 0.707 196 N CB -0.916 37.611 38.487 0.067 0.000 0.937 196 N HN 0.332 nan 8.380 nan 0.000 0.545 197 W N 0.146 121.488 121.300 0.071 0.000 2.170 197 W HA 0.061 4.718 4.660 -0.005 0.000 0.342 197 W C 1.578 178.177 176.519 0.133 0.000 1.294 197 W CA 0.033 57.435 57.345 0.096 0.000 1.246 197 W CB 0.332 29.859 29.460 0.111 0.000 1.156 197 W HN 0.335 nan 8.180 nan 0.000 0.572 198 M N 1.619 121.344 119.600 0.209 0.000 2.486 198 M HA -0.063 4.410 4.480 -0.011 0.000 0.264 198 M C 0.850 177.245 176.300 0.160 0.000 1.125 198 M CA 0.788 56.175 55.300 0.146 0.000 1.144 198 M CB -0.170 32.453 32.600 0.038 0.000 1.353 198 M HN 0.184 nan 8.290 nan 0.000 0.466 199 H N 0.082 119.241 119.070 0.148 0.000 2.463 199 H HA 0.340 4.889 4.556 -0.012 0.000 0.332 199 H C -1.691 173.750 175.328 0.188 0.000 1.127 199 H CA -0.492 55.594 56.048 0.064 0.000 1.238 199 H CB 0.952 30.760 29.762 0.077 0.000 1.478 199 H HN 0.173 nan 8.280 nan 0.000 0.499 200 Y N 2.281 122.347 120.300 -0.389 0.000 2.588 200 Y HA 0.380 4.922 4.550 -0.013 0.000 0.343 200 Y C -1.111 174.458 175.900 -0.550 0.000 1.065 200 Y CA -1.168 56.705 58.100 -0.378 0.000 1.038 200 Y CB 0.919 39.274 38.460 -0.176 0.000 1.297 200 Y HN 0.674 nan 8.280 nan 0.000 0.467 201 N N -0.542 118.107 118.700 -0.084 0.000 3.100 201 N HA 0.267 5.001 4.740 -0.011 0.000 0.344 201 N C -0.023 175.460 175.510 -0.044 0.000 1.413 201 N CA -0.846 52.139 53.050 -0.109 0.000 0.752 201 N CB 0.525 38.987 38.487 -0.042 0.000 1.519 201 N HN 0.774 nan 8.380 nan 0.000 0.620 202 Q N -1.063 118.643 119.800 -0.157 0.000 2.369 202 Q HA -0.042 4.292 4.340 -0.011 0.000 0.206 202 Q C 1.064 176.940 176.000 -0.207 0.000 0.963 202 Q CA 1.486 57.077 55.803 -0.354 0.000 0.894 202 Q CB -0.514 27.696 28.738 -0.880 0.000 0.965 202 Q HN 0.868 nan 8.270 nan 0.000 0.475 203 T N -1.151 113.353 114.554 -0.083 0.000 3.007 203 T HA -0.105 4.239 4.350 -0.011 0.000 0.270 203 T C 2.038 176.775 174.700 0.062 0.000 1.107 203 T CA 0.916 63.025 62.100 0.015 0.000 1.118 203 T CB -0.692 68.185 68.868 0.015 0.000 0.889 203 T HN 0.287 nan 8.240 nan 0.000 0.506 204 V N 0.564 120.488 119.914 0.016 0.000 2.380 204 V HA -0.215 3.898 4.120 -0.011 0.000 0.251 204 V C 2.060 178.235 176.094 0.134 0.000 1.063 204 V CA 2.266 64.570 62.300 0.006 0.000 1.055 204 V CB -0.886 30.847 31.823 -0.150 0.000 0.657 204 V HN 0.286 nan 8.190 nan 0.000 0.455 205 D N 0.199 120.699 120.400 0.166 0.000 2.194 205 D HA 0.019 4.652 4.640 -0.011 0.000 0.204 205 D C 2.197 178.604 176.300 0.178 0.000 0.964 205 D CA 1.158 55.279 54.000 0.201 0.000 0.846 205 D CB -0.081 40.902 40.800 0.305 0.000 0.962 205 D HN 0.428 nan 8.370 nan 0.000 0.490 206 I N 0.573 121.258 120.570 0.192 0.000 2.286 206 I HA -0.225 3.939 4.170 -0.011 0.000 0.248 206 I C 2.334 178.534 176.117 0.138 0.000 1.115 206 I CA 0.734 62.120 61.300 0.144 0.000 1.392 206 I CB -0.976 37.104 38.000 0.133 0.000 1.065 206 I HN 0.277 nan 8.210 nan 0.000 0.418 207 W N 2.230 123.557 121.300 0.046 0.000 2.333 207 W HA -0.257 4.399 4.660 -0.008 0.000 0.316 207 W C 2.616 179.196 176.519 0.102 0.000 1.215 207 W CA 2.102 59.483 57.345 0.060 0.000 1.278 207 W CB -0.433 29.036 29.460 0.014 0.000 1.154 207 W HN 0.119 nan 8.180 nan 0.000 0.486 208 S N 0.928 116.812 115.700 0.306 0.000 2.365 208 S HA -0.231 4.233 4.470 -0.011 0.000 0.225 208 S C 1.827 176.490 174.600 0.105 0.000 1.039 208 S CA 2.028 60.377 58.200 0.248 0.000 1.033 208 S CB -0.987 62.341 63.200 0.214 0.000 0.887 208 S HN 0.163 nan 8.310 nan 0.000 0.447 209 V N 1.876 121.812 119.914 0.038 0.000 2.407 209 V HA -0.149 3.965 4.120 -0.011 0.000 0.248 209 V C 2.674 178.742 176.094 -0.045 0.000 1.055 209 V CA 1.832 64.126 62.300 -0.011 0.000 1.049 209 V CB -1.676 30.136 31.823 -0.017 0.000 0.662 209 V HN 0.597 nan 8.190 nan 0.000 0.455 210 G N -0.904 107.834 108.800 -0.103 0.000 2.440 210 G HA2 -0.293 3.660 3.960 -0.011 0.000 0.218 210 G HA3 -0.293 3.660 3.960 -0.011 0.000 0.218 210 G C 1.706 176.485 174.900 -0.203 0.000 1.154 210 G CA 1.470 46.449 45.100 -0.203 0.000 0.767 210 G HN 0.553 nan 8.290 nan 0.000 0.552 211 C N 0.143 119.357 119.300 -0.142 0.000 2.440 211 C HA 0.139 4.593 4.460 -0.011 0.000 0.278 211 C C 2.837 177.888 174.990 0.100 0.000 1.295 211 C CA 0.293 59.295 59.018 -0.026 0.000 1.738 211 C CB -0.937 26.900 27.740 0.162 0.000 1.987 211 C HN 0.466 nan 8.230 nan 0.000 0.492 212 I N 0.628 121.284 120.570 0.143 0.000 2.202 212 I HA -0.253 3.910 4.170 -0.011 0.000 0.242 212 I C 2.669 178.790 176.117 0.006 0.000 1.091 212 I CA 1.663 63.021 61.300 0.097 0.000 1.368 212 I CB -0.447 37.549 38.000 -0.007 0.000 1.058 212 I HN 0.353 nan 8.210 nan 0.000 0.410 213 M N 0.778 120.352 119.600 -0.044 0.000 2.175 213 M HA -0.172 4.301 4.480 -0.011 0.000 0.264 213 M C 2.386 178.599 176.300 -0.145 0.000 1.063 213 M CA 1.942 57.197 55.300 -0.076 0.000 1.119 213 M CB -0.101 32.448 32.600 -0.085 0.000 1.377 213 M HN 0.245 nan 8.290 nan 0.000 0.415 214 A N 0.481 123.179 122.820 -0.204 0.000 1.865 214 A HA -0.270 4.043 4.320 -0.011 0.000 0.217 214 A C 1.959 179.503 177.584 -0.068 0.000 1.191 214 A CA 2.194 54.086 52.037 -0.242 0.000 0.623 214 A CB -1.033 17.836 19.000 -0.219 0.000 0.826 214 A HN 0.734 nan 8.150 nan 0.000 0.444 215 E N -0.177 120.001 120.200 -0.036 0.000 2.153 215 E HA -0.138 4.206 4.350 -0.011 0.000 0.194 215 E C 1.848 178.444 176.600 -0.007 0.000 0.988 215 E CA 0.966 57.365 56.400 -0.002 0.000 0.811 215 E CB -0.206 29.532 29.700 0.064 0.000 0.746 215 E HN 0.652 nan 8.360 nan 0.000 0.466 216 L N 0.329 121.539 121.223 -0.021 0.000 2.156 216 L HA -0.128 4.206 4.340 -0.011 0.000 0.208 216 L C 2.456 179.312 176.870 -0.022 0.000 1.095 216 L CA 0.592 55.413 54.840 -0.031 0.000 0.770 216 L CB -0.376 41.662 42.059 -0.036 0.000 0.914 216 L HN 0.250 nan 8.230 nan 0.000 0.439 217 L N -0.270 120.935 121.223 -0.030 0.000 2.056 217 L HA -0.149 4.185 4.340 -0.011 0.000 0.207 217 L C 2.697 179.585 176.870 0.031 0.000 1.078 217 L CA 1.940 56.774 54.840 -0.010 0.000 0.749 217 L CB -0.728 41.286 42.059 -0.076 0.000 0.901 217 L HN 0.421 nan 8.230 nan 0.000 0.433 218 T N -4.699 109.881 114.554 0.043 0.000 3.037 218 T HA 0.255 4.598 4.350 -0.011 0.000 0.252 218 T C 1.504 176.201 174.700 -0.006 0.000 1.073 218 T CA 0.550 62.668 62.100 0.030 0.000 1.091 218 T CB 0.773 69.656 68.868 0.026 0.000 0.935 218 T HN 0.443 nan 8.240 nan 0.000 0.488 219 G N 2.384 111.178 108.800 -0.009 0.000 2.195 219 G HA2 -0.233 3.720 3.960 -0.011 0.000 0.246 219 G HA3 -0.233 3.720 3.960 -0.011 0.000 0.246 219 G C 0.128 175.014 174.900 -0.024 0.000 0.984 219 G CA 0.073 45.164 45.100 -0.015 0.000 0.633 219 G HN 0.991 nan 8.290 nan 0.000 0.525 220 R N -0.351 120.124 120.500 -0.042 0.000 2.771 220 R HA 0.674 5.007 4.340 -0.011 0.000 0.274 220 R C -0.363 175.869 176.300 -0.112 0.000 0.987 220 R CA -0.328 55.727 56.100 -0.075 0.000 0.908 220 R CB 0.539 30.777 30.300 -0.103 0.000 1.213 220 R HN 0.044 nan 8.270 nan 0.000 0.468 221 T N 2.735 117.195 114.554 -0.157 0.000 2.849 221 T HA -0.057 4.286 4.350 -0.011 0.000 0.289 221 T C 1.174 175.668 174.700 -0.343 0.000 1.010 221 T CA -0.038 61.905 62.100 -0.262 0.000 1.161 221 T CB 0.371 68.917 68.868 -0.538 0.000 0.989 221 T HN 0.543 nan 8.240 nan 0.000 0.523 222 L N 3.035 124.031 121.223 -0.378 0.000 2.095 222 L HA 0.315 4.648 4.340 -0.011 0.000 0.204 222 L C 0.358 176.795 176.870 -0.720 0.000 1.080 222 L CA 1.525 56.017 54.840 -0.580 0.000 0.759 222 L CB -0.000 41.629 42.059 -0.717 0.000 0.914 222 L HN 0.680 nan 8.230 nan 0.000 0.439 223 F N 1.371 121.174 119.950 -0.244 0.000 2.550 223 F HA 0.386 4.908 4.527 -0.009 0.000 0.348 223 F C -2.037 173.537 175.800 -0.377 0.000 1.219 223 F CA -1.641 56.238 58.000 -0.200 0.000 1.203 223 F CB 0.775 39.748 39.000 -0.045 0.000 1.436 223 F HN -0.014 nan 8.300 nan 0.000 0.541 224 P HA 0.120 nan 4.420 nan 0.000 0.220 224 P C 0.543 177.674 177.300 -0.281 0.000 1.806 224 P CA 0.189 62.777 63.100 -0.853 0.000 0.976 224 P CB 0.240 31.491 31.700 -0.748 0.000 1.952 225 G N 1.012 109.831 108.800 0.033 0.000 2.491 225 G HA2 0.209 4.162 3.960 -0.011 0.000 0.242 225 G HA3 0.209 4.162 3.960 -0.011 0.000 0.242 225 G C 1.127 176.226 174.900 0.331 0.000 1.266 225 G CA -0.116 45.102 45.100 0.196 0.000 0.844 225 G HN 0.311 nan 8.290 nan 0.000 0.571 226 T N -1.757 112.924 114.554 0.211 0.000 3.051 226 T HA 0.183 4.527 4.350 -0.011 0.000 0.255 226 T C 0.455 175.253 174.700 0.163 0.000 1.085 226 T CA 0.895 63.114 62.100 0.199 0.000 1.109 226 T CB -0.083 68.858 68.868 0.122 0.000 0.921 226 T HN 0.700 nan 8.240 nan 0.000 0.488 227 D N -1.611 118.885 120.400 0.160 0.000 2.759 227 D HA 0.253 4.887 4.640 -0.011 0.000 0.321 227 D C 0.485 176.918 176.300 0.222 0.000 1.267 227 D CA -0.949 53.139 54.000 0.146 0.000 0.933 227 D CB 0.167 41.008 40.800 0.067 0.000 1.431 227 D HN 0.029 nan 8.370 nan 0.000 0.504 228 H N -0.927 118.159 119.070 0.027 0.000 2.389 228 H HA -0.016 4.534 4.556 -0.011 0.000 0.299 228 H C 1.329 176.657 175.328 0.000 0.000 1.081 228 H CA 0.569 56.624 56.048 0.012 0.000 1.345 228 H CB 0.261 30.017 29.762 -0.008 0.000 1.393 228 H HN 0.236 nan 8.280 nan 0.000 0.520 229 I N 0.874 121.521 120.570 0.128 0.000 2.202 229 I HA -0.208 3.955 4.170 -0.011 0.000 0.242 229 I C 2.201 178.351 176.117 0.055 0.000 1.091 229 I CA 1.225 62.561 61.300 0.059 0.000 1.368 229 I CB -0.922 37.097 38.000 0.032 0.000 1.058 229 I HN 0.261 nan 8.210 nan 0.000 0.410 230 D N 0.348 120.790 120.400 0.070 0.000 2.144 230 D HA -0.262 4.372 4.640 -0.011 0.000 0.199 230 D C 2.137 178.474 176.300 0.061 0.000 0.984 230 D CA 1.274 55.314 54.000 0.067 0.000 0.834 230 D CB 0.122 40.969 40.800 0.078 0.000 0.955 230 D HN 0.149 nan 8.370 nan 0.000 0.465 231 Q N -0.023 119.819 119.800 0.071 0.000 2.030 231 Q HA -0.095 4.238 4.340 -0.011 0.000 0.204 231 Q C 2.220 178.183 176.000 -0.062 0.000 0.986 231 Q CA 1.515 57.339 55.803 0.035 0.000 0.843 231 Q CB -0.483 28.269 28.738 0.024 0.000 0.904 231 Q HN 0.423 nan 8.270 nan 0.000 0.420 232 L N 0.258 121.445 121.223 -0.060 0.000 2.083 232 L HA -0.174 4.159 4.340 -0.011 0.000 0.209 232 L C 2.537 179.377 176.870 -0.050 0.000 1.083 232 L CA 1.631 56.417 54.840 -0.089 0.000 0.752 232 L CB -0.532 41.497 42.059 -0.050 0.000 0.899 232 L HN 0.250 nan 8.230 nan 0.000 0.433 233 K N 0.719 121.119 120.400 0.001 0.000 2.057 233 K HA -0.188 4.125 4.320 -0.011 0.000 0.207 233 K C 2.121 178.736 176.600 0.026 0.000 1.049 233 K CA 1.407 57.710 56.287 0.026 0.000 0.931 233 K CB -0.109 32.417 32.500 0.043 0.000 0.714 233 K HN 0.247 nan 8.250 nan 0.000 0.440 234 L N 0.883 122.124 121.223 0.030 0.000 2.046 234 L HA -0.177 4.156 4.340 -0.011 0.000 0.208 234 L C 2.475 179.394 176.870 0.082 0.000 1.077 234 L CA 1.066 55.970 54.840 0.106 0.000 0.747 234 L CB -0.452 41.723 42.059 0.193 0.000 0.896 234 L HN 0.236 nan 8.230 nan 0.000 0.432 235 I N 0.009 120.433 120.570 -0.245 0.000 2.127 235 I HA -0.344 3.819 4.170 -0.011 0.000 0.241 235 I C 2.454 178.562 176.117 -0.016 0.000 1.075 235 I CA 1.586 62.642 61.300 -0.408 0.000 1.334 235 I CB -0.353 37.353 38.000 -0.491 0.000 1.040 235 I HN 0.222 nan 8.210 nan 0.000 0.405 236 L N -0.090 121.133 121.223 0.000 0.000 2.093 236 L HA -0.170 4.163 4.340 -0.011 0.000 0.208 236 L C 2.693 179.614 176.870 0.084 0.000 1.085 236 L CA 1.034 55.905 54.840 0.051 0.000 0.755 236 L CB -0.551 41.530 42.059 0.036 0.000 0.904 236 L HN 0.109 nan 8.230 nan 0.000 0.435 237 R N -0.126 120.425 120.500 0.085 0.000 2.117 237 R HA -0.200 4.134 4.340 -0.011 0.000 0.243 237 R C 2.090 178.462 176.300 0.120 0.000 1.143 237 R CA 1.530 57.683 56.100 0.089 0.000 0.968 237 R CB -0.401 29.947 30.300 0.079 0.000 0.863 237 R HN 0.205 nan 8.270 nan 0.000 0.444 238 L N -0.658 120.679 121.223 0.191 0.000 2.130 238 L HA -0.012 4.321 4.340 -0.011 0.000 0.200 238 L C 1.813 178.855 176.870 0.286 0.000 1.075 238 L CA 1.120 56.087 54.840 0.211 0.000 0.768 238 L CB -0.028 42.205 42.059 0.290 0.000 0.933 238 L HN 0.101 nan 8.230 nan 0.000 0.451 239 V N -2.282 117.818 119.914 0.310 0.000 3.506 239 V HA 0.529 4.642 4.120 -0.011 0.000 0.263 239 V C 0.933 177.143 176.094 0.192 0.000 1.203 239 V CA 0.201 62.693 62.300 0.319 0.000 1.133 239 V CB -1.206 30.837 31.823 0.368 0.000 0.802 239 V HN 0.602 nan 8.190 nan 0.000 0.459 240 G N 1.076 109.962 108.800 0.145 0.000 2.712 240 G HA2 -0.051 3.903 3.960 -0.011 0.000 0.686 240 G HA3 -0.051 3.903 3.960 -0.011 0.000 0.686 240 G C -0.222 174.723 174.900 0.075 0.000 1.321 240 G CA -0.273 44.885 45.100 0.096 0.000 0.813 240 G HN 1.384 nan 8.290 nan 0.000 0.599 241 T N 0.422 115.007 114.554 0.053 0.000 2.900 241 T HA 0.568 4.912 4.350 -0.011 0.000 0.307 241 T C -1.748 172.977 174.700 0.043 0.000 1.065 241 T CA -0.508 61.617 62.100 0.041 0.000 1.105 241 T CB 0.973 69.856 68.868 0.026 0.000 0.979 241 T HN 0.603 nan 8.240 nan 0.000 0.544 242 P HA 0.284 nan 4.420 nan 0.000 0.266 242 P C 0.567 177.890 177.300 0.040 0.000 1.193 242 P CA -0.101 63.026 63.100 0.046 0.000 0.770 242 P CB 0.025 31.760 31.700 0.059 0.000 0.836 243 G N 0.517 109.340 108.800 0.039 0.000 2.547 243 G HA2 0.394 4.347 3.960 -0.011 0.000 0.291 243 G HA3 0.394 4.347 3.960 -0.011 0.000 0.291 243 G C 1.085 176.006 174.900 0.034 0.000 1.211 243 G CA -0.100 45.019 45.100 0.033 0.000 0.950 243 G HN 0.478 nan 8.290 nan 0.000 0.504 244 A N -0.794 122.043 122.820 0.028 0.000 1.948 244 A HA -0.105 4.208 4.320 -0.011 0.000 0.220 244 A C 2.019 179.622 177.584 0.033 0.000 1.177 244 A CA 2.121 54.174 52.037 0.028 0.000 0.636 244 A CB -0.459 18.553 19.000 0.021 0.000 0.815 244 A HN 0.728 nan 8.150 nan 0.000 0.449 245 E N -0.805 119.414 120.200 0.032 0.000 2.150 245 E HA -0.155 4.188 4.350 -0.011 0.000 0.193 245 E C 1.860 178.487 176.600 0.046 0.000 0.985 245 E CA 1.246 57.667 56.400 0.035 0.000 0.814 245 E CB -0.095 29.623 29.700 0.029 0.000 0.752 245 E HN 0.511 nan 8.360 nan 0.000 0.466 246 L N 0.682 121.935 121.223 0.051 0.000 2.131 246 L HA -0.034 4.299 4.340 -0.011 0.000 0.206 246 L C 2.057 178.983 176.870 0.094 0.000 1.087 246 L CA 1.173 56.054 54.840 0.068 0.000 0.767 246 L CB -0.350 41.744 42.059 0.057 0.000 0.917 246 L HN 0.120 nan 8.230 nan 0.000 0.441 247 L N 0.296 121.565 121.223 0.076 0.000 2.127 247 L HA -0.225 4.109 4.340 -0.011 0.000 0.211 247 L C 2.389 179.299 176.870 0.067 0.000 1.089 247 L CA 1.802 56.687 54.840 0.075 0.000 0.757 247 L CB -0.649 41.440 42.059 0.051 0.000 0.899 247 L HN 0.432 nan 8.230 nan 0.000 0.434 248 K N -0.025 120.410 120.400 0.058 0.000 2.525 248 K HA -0.076 4.237 4.320 -0.011 0.000 0.192 248 K C 1.236 177.873 176.600 0.061 0.000 1.029 248 K CA 0.789 57.105 56.287 0.048 0.000 1.029 248 K CB 0.059 32.581 32.500 0.037 0.000 0.814 248 K HN 0.226 nan 8.250 nan 0.000 0.503 249 K N 0.974 121.430 120.400 0.094 0.000 2.387 249 K HA 0.279 4.593 4.320 -0.011 0.000 0.203 249 K C -0.333 176.376 176.600 0.183 0.000 1.030 249 K CA -0.190 56.173 56.287 0.127 0.000 1.099 249 K CB 0.591 33.175 32.500 0.140 0.000 0.863 249 K HN 0.145 nan 8.250 nan 0.000 0.529 250 I N 2.028 122.680 120.570 0.135 0.000 2.297 250 I HA -0.009 4.154 4.170 -0.011 0.000 0.291 250 I C 1.371 177.458 176.117 -0.049 0.000 1.033 250 I CA -0.175 61.161 61.300 0.061 0.000 1.253 250 I CB 1.543 39.584 38.000 0.070 0.000 1.396 250 I HN 0.074 nan 8.210 nan 0.000 0.476 251 S N 2.646 118.271 115.700 -0.125 0.000 2.446 251 S HA -0.059 4.404 4.470 -0.011 0.000 0.225 251 S C 1.135 175.656 174.600 -0.133 0.000 1.016 251 S CA -0.081 58.054 58.200 -0.109 0.000 0.943 251 S CB 0.030 63.167 63.200 -0.104 0.000 0.786 251 S HN 0.599 nan 8.310 nan 0.000 0.508 252 S N 1.540 117.114 115.700 -0.211 0.000 2.488 252 S HA 0.162 4.626 4.470 -0.011 0.000 0.278 252 S C 0.915 175.449 174.600 -0.110 0.000 1.259 252 S CA -0.498 57.596 58.200 -0.178 0.000 1.061 252 S CB 0.744 63.790 63.200 -0.256 0.000 0.910 252 S HN 0.559 nan 8.310 nan 0.000 0.491 253 E N 3.728 123.886 120.200 -0.071 0.000 2.047 253 E HA -0.140 4.203 4.350 -0.011 0.000 0.191 253 E C 1.920 178.507 176.600 -0.022 0.000 0.987 253 E CA 1.576 57.953 56.400 -0.039 0.000 0.799 253 E CB -0.243 29.440 29.700 -0.028 0.000 0.752 253 E HN 0.886 nan 8.360 nan 0.000 0.449 254 S N 0.639 116.324 115.700 -0.025 0.000 2.383 254 S HA -0.060 4.403 4.470 -0.011 0.000 0.227 254 S C 2.220 176.837 174.600 0.029 0.000 1.026 254 S CA 0.867 59.069 58.200 0.003 0.000 0.981 254 S CB -0.307 62.888 63.200 -0.009 0.000 0.818 254 S HN 0.388 nan 8.310 nan 0.000 0.472 255 A N 2.756 125.567 122.820 -0.015 0.000 1.873 255 A HA -0.137 4.177 4.320 -0.011 0.000 0.218 255 A C 2.411 180.032 177.584 0.062 0.000 1.193 255 A CA 1.673 53.713 52.037 0.006 0.000 0.629 255 A CB -0.820 18.118 19.000 -0.103 0.000 0.826 255 A HN 0.515 nan 8.150 nan 0.000 0.447 256 R N -0.491 120.018 120.500 0.015 0.000 2.080 256 R HA -0.173 4.160 4.340 -0.011 0.000 0.236 256 R C 2.185 178.508 176.300 0.038 0.000 1.137 256 R CA 1.873 57.989 56.100 0.027 0.000 0.943 256 R CB -0.597 29.704 30.300 0.003 0.000 0.846 256 R HN 0.742 nan 8.270 nan 0.000 0.431 257 N N -0.679 118.045 118.700 0.039 0.000 2.036 257 N HA -0.264 4.469 4.740 -0.011 0.000 0.195 257 N C 1.786 177.326 175.510 0.049 0.000 1.037 257 N CA 1.639 54.712 53.050 0.038 0.000 0.855 257 N CB -0.257 38.259 38.487 0.047 0.000 1.033 257 N HN 0.237 nan 8.380 nan 0.000 0.423 258 Y N 1.661 121.956 120.300 -0.007 0.000 2.133 258 Y HA -0.114 4.432 4.550 -0.008 0.000 0.287 258 Y C 2.193 178.097 175.900 0.006 0.000 1.134 258 Y CA 1.303 59.403 58.100 -0.001 0.000 1.133 258 Y CB -0.254 38.204 38.460 -0.003 0.000 0.987 258 Y HN -0.014 nan 8.280 nan 0.000 0.502 259 I N 0.395 121.026 120.570 0.101 0.000 2.194 259 I HA -0.396 3.767 4.170 -0.011 0.000 0.246 259 I C 2.291 178.374 176.117 -0.056 0.000 1.093 259 I CA 1.793 63.112 61.300 0.032 0.000 1.355 259 I CB -0.469 37.596 38.000 0.108 0.000 1.046 259 I HN 0.363 nan 8.210 nan 0.000 0.413 260 Q N -0.064 119.711 119.800 -0.041 0.000 2.291 260 Q HA -0.170 4.163 4.340 -0.011 0.000 0.205 260 Q C 2.355 178.303 176.000 -0.088 0.000 0.970 260 Q CA 1.674 57.450 55.803 -0.046 0.000 0.876 260 Q CB -0.105 28.622 28.738 -0.019 0.000 0.935 260 Q HN 0.643 nan 8.270 nan 0.000 0.455 261 S N 0.022 115.626 115.700 -0.161 0.000 2.414 261 S HA -0.025 4.438 4.470 -0.011 0.000 0.227 261 S C 0.907 175.385 174.600 -0.203 0.000 1.022 261 S CA -0.117 57.967 58.200 -0.193 0.000 0.958 261 S CB -0.374 62.663 63.200 -0.271 0.000 0.797 261 S HN 0.216 nan 8.310 nan 0.000 0.493 262 L N 2.908 123.980 121.223 -0.253 0.000 2.543 262 L HA 0.065 4.398 4.340 -0.011 0.000 0.285 262 L C 0.459 177.273 176.870 -0.092 0.000 1.236 262 L CA -0.153 54.581 54.840 -0.177 0.000 0.871 262 L CB -0.290 41.688 42.059 -0.135 0.000 1.121 262 L HN 0.206 nan 8.230 nan 0.000 0.501 263 T N 2.831 117.347 114.554 -0.064 0.000 2.928 263 T HA -0.019 4.324 4.350 -0.011 0.000 0.305 263 T C 0.214 174.902 174.700 -0.020 0.000 1.035 263 T CA -0.283 61.796 62.100 -0.034 0.000 1.145 263 T CB 0.603 69.458 68.868 -0.022 0.000 0.963 263 T HN 0.517 nan 8.240 nan 0.000 0.545 264 Q N 2.183 121.977 119.800 -0.011 0.000 2.330 264 Q HA 0.212 4.545 4.340 -0.011 0.000 0.279 264 Q C -0.735 175.271 176.000 0.010 0.000 1.024 264 Q CA 0.391 56.195 55.803 0.001 0.000 0.900 264 Q CB 0.328 29.068 28.738 0.004 0.000 1.221 264 Q HN 0.583 nan 8.270 nan 0.000 0.396 265 M N 5.817 125.429 119.600 0.020 0.000 2.321 265 M HA 0.438 4.912 4.480 -0.011 0.000 0.315 265 M C -2.241 174.082 176.300 0.040 0.000 1.052 265 M CA -2.133 53.185 55.300 0.030 0.000 0.936 265 M CB 2.065 34.688 32.600 0.037 0.000 1.639 265 M HN 0.479 nan 8.290 nan 0.000 0.433 266 P HA 0.124 nan 4.420 nan 0.000 0.274 266 P C -1.165 176.179 177.300 0.072 0.000 1.231 266 P CA -0.441 62.688 63.100 0.048 0.000 0.790 266 P CB 0.662 32.386 31.700 0.040 0.000 0.951 267 K N 2.927 123.376 120.400 0.082 0.000 2.412 267 K HA 0.119 4.433 4.320 -0.011 0.000 0.284 267 K C 0.384 177.065 176.600 0.135 0.000 1.046 267 K CA -0.226 56.134 56.287 0.122 0.000 0.999 267 K CB 0.170 32.724 32.500 0.090 0.000 0.941 267 K HN 0.392 nan 8.250 nan 0.000 0.474 268 M N 2.595 122.307 119.600 0.188 0.000 2.232 268 M HA -0.024 4.450 4.480 -0.011 0.000 0.321 268 M C 0.668 177.116 176.300 0.247 0.000 1.101 268 M CA 0.280 55.682 55.300 0.171 0.000 1.181 268 M CB -0.059 32.615 32.600 0.122 0.000 1.432 268 M HN 0.578 nan 8.290 nan 0.000 0.457 269 N N 1.199 120.004 118.700 0.175 0.000 2.408 269 N HA 0.123 4.856 4.740 -0.011 0.000 0.257 269 N C 0.213 175.902 175.510 0.298 0.000 1.064 269 N CA -0.128 53.037 53.050 0.192 0.000 0.952 269 N CB 0.528 39.074 38.487 0.097 0.000 1.093 269 N HN 0.484 nan 8.380 nan 0.000 0.490 270 F N 2.427 122.421 119.950 0.073 0.000 2.234 270 F HA -0.143 4.377 4.527 -0.012 0.000 0.299 270 F C 2.490 178.400 175.800 0.182 0.000 1.087 270 F CA 0.560 58.663 58.000 0.172 0.000 1.340 270 F CB 0.170 39.292 39.000 0.204 0.000 1.031 270 F HN 0.660 nan 8.300 nan 0.000 0.500 271 A N 0.221 123.207 122.820 0.276 0.000 1.972 271 A HA -0.255 4.058 4.320 -0.011 0.000 0.219 271 A C 1.815 179.462 177.584 0.105 0.000 1.169 271 A CA 2.148 54.283 52.037 0.164 0.000 0.635 271 A CB -0.778 18.281 19.000 0.098 0.000 0.810 271 A HN 0.375 nan 8.150 nan 0.000 0.446 272 N N -0.343 118.401 118.700 0.072 0.000 2.207 272 N HA -0.086 4.647 4.740 -0.011 0.000 0.182 272 N C 1.520 176.985 175.510 -0.074 0.000 1.020 272 N CA 1.455 54.509 53.050 0.005 0.000 0.858 272 N CB -0.236 38.252 38.487 0.001 0.000 0.991 272 N HN 0.141 nan 8.380 nan 0.000 0.427 273 V N -0.075 119.749 119.914 -0.150 0.000 2.255 273 V HA -0.179 3.934 4.120 -0.011 0.000 0.247 273 V C 0.548 176.314 176.094 -0.546 0.000 1.051 273 V CA 1.418 63.446 62.300 -0.453 0.000 1.018 273 V CB -0.607 30.760 31.823 -0.761 0.000 0.641 273 V HN 0.217 nan 8.190 nan 0.000 0.445 274 F N -0.497 119.397 119.950 -0.093 0.000 2.753 274 F HA 0.385 4.906 4.527 -0.012 0.000 0.314 274 F C 1.323 177.093 175.800 -0.049 0.000 1.215 274 F CA -0.015 57.931 58.000 -0.090 0.000 1.243 274 F CB -0.140 38.798 39.000 -0.104 0.000 1.400 274 F HN -0.008 nan 8.300 nan 0.000 0.548 275 I N 0.527 121.123 120.570 0.044 0.000 2.361 275 I HA -0.188 3.975 4.170 -0.011 0.000 0.251 275 I C 2.218 178.363 176.117 0.046 0.000 1.133 275 I CA 1.436 62.758 61.300 0.036 0.000 1.413 275 I CB -0.067 37.930 38.000 -0.004 0.000 1.073 275 I HN 0.511 nan 8.210 nan 0.000 0.424 276 G N 0.457 109.286 108.800 0.049 0.000 2.920 276 G HA2 0.294 4.247 3.960 -0.011 0.000 0.208 276 G HA3 0.294 4.247 3.960 -0.011 0.000 0.208 276 G C 0.469 175.401 174.900 0.053 0.000 1.159 276 G CA 0.375 45.501 45.100 0.043 0.000 0.784 276 G HN 0.458 nan 8.290 nan 0.000 0.535 277 A N 0.176 123.036 122.820 0.068 0.000 2.312 277 A HA 0.553 4.867 4.320 -0.011 0.000 0.328 277 A C 0.238 177.840 177.584 0.030 0.000 1.158 277 A CA -0.740 51.323 52.037 0.042 0.000 0.821 277 A CB 0.592 19.600 19.000 0.014 0.000 1.170 277 A HN 0.133 nan 8.150 nan 0.000 0.490 278 N N 1.476 120.194 118.700 0.030 0.000 2.294 278 N HA 0.008 4.741 4.740 -0.011 0.000 0.263 278 N C -1.792 173.711 175.510 -0.012 0.000 1.281 278 N CA -1.116 51.960 53.050 0.043 0.000 0.846 278 N CB 0.821 39.388 38.487 0.132 0.000 1.061 278 N HN 0.210 nan 8.380 nan 0.000 0.478 279 P HA -0.072 nan 4.420 nan 0.000 0.218 279 P C 1.530 178.822 177.300 -0.013 0.000 1.149 279 P CA 0.904 64.007 63.100 0.005 0.000 0.817 279 P CB 0.281 31.995 31.700 0.023 0.000 0.785 280 L N -1.110 120.123 121.223 0.017 0.000 2.083 280 L HA -0.160 4.173 4.340 -0.011 0.000 0.209 280 L C 2.391 179.153 176.870 -0.179 0.000 1.083 280 L CA 1.603 56.480 54.840 0.062 0.000 0.752 280 L CB -1.024 41.159 42.059 0.206 0.000 0.899 280 L HN -0.011 nan 8.230 nan 0.000 0.433 281 A N -0.569 121.963 122.820 -0.481 0.000 1.929 281 A HA -0.094 4.219 4.320 -0.011 0.000 0.216 281 A C 2.306 179.584 177.584 -0.510 0.000 1.176 281 A CA 1.184 52.654 52.037 -0.944 0.000 0.628 281 A CB -0.588 17.871 19.000 -0.902 0.000 0.816 281 A HN 0.172 nan 8.150 nan 0.000 0.444 282 V N 0.671 120.418 119.914 -0.279 0.000 2.261 282 V HA -0.288 3.826 4.120 -0.011 0.000 0.246 282 V C 2.376 178.406 176.094 -0.107 0.000 1.047 282 V CA 2.548 64.765 62.300 -0.139 0.000 1.015 282 V CB -0.849 30.977 31.823 0.005 0.000 0.642 282 V HN 0.737 nan 8.190 nan 0.000 0.446 283 D N -0.233 120.111 120.400 -0.093 0.000 2.116 283 D HA -0.229 4.404 4.640 -0.011 0.000 0.193 283 D C 1.952 178.166 176.300 -0.142 0.000 0.998 283 D CA 1.684 55.650 54.000 -0.057 0.000 0.836 283 D CB -0.181 40.662 40.800 0.072 0.000 0.951 283 D HN 0.278 nan 8.370 nan 0.000 0.449 284 L N 0.071 121.095 121.223 -0.332 0.000 2.027 284 L HA -0.020 4.314 4.340 -0.011 0.000 0.206 284 L C 2.242 178.949 176.870 -0.272 0.000 1.074 284 L CA 1.383 55.931 54.840 -0.487 0.000 0.745 284 L CB -0.592 41.026 42.059 -0.735 0.000 0.898 284 L HN 0.207 nan 8.230 nan 0.000 0.433 285 L N -0.643 120.428 121.223 -0.253 0.000 2.081 285 L HA -0.280 4.053 4.340 -0.011 0.000 0.212 285 L C 2.479 179.360 176.870 0.019 0.000 1.080 285 L CA 1.640 56.398 54.840 -0.136 0.000 0.754 285 L CB -0.519 41.412 42.059 -0.215 0.000 0.893 285 L HN 0.372 nan 8.230 nan 0.000 0.433 286 E N -0.302 119.844 120.200 -0.090 0.000 2.268 286 E HA -0.202 4.142 4.350 -0.011 0.000 0.195 286 E C 1.937 178.428 176.600 -0.181 0.000 0.995 286 E CA 0.873 57.072 56.400 -0.335 0.000 0.836 286 E CB 0.185 29.603 29.700 -0.469 0.000 0.763 286 E HN 0.368 nan 8.360 nan 0.000 0.491 287 K N -0.769 119.564 120.400 -0.111 0.000 2.379 287 K HA 0.126 4.440 4.320 -0.011 0.000 0.194 287 K C 1.664 178.251 176.600 -0.023 0.000 1.031 287 K CA 0.309 56.562 56.287 -0.057 0.000 1.037 287 K CB 0.334 32.806 32.500 -0.046 0.000 0.824 287 K HN 0.103 nan 8.250 nan 0.000 0.516 288 M N -0.005 119.570 119.600 -0.040 0.000 2.556 288 M HA 0.074 4.548 4.480 -0.011 0.000 0.264 288 M C 0.583 176.870 176.300 -0.022 0.000 1.163 288 M CA 0.807 56.091 55.300 -0.026 0.000 1.186 288 M CB 0.453 33.006 32.600 -0.080 0.000 1.321 288 M HN -0.043 nan 8.290 nan 0.000 0.485 289 L N 1.830 123.018 121.223 -0.059 0.000 2.865 289 L HA 0.261 4.594 4.340 -0.011 0.000 0.233 289 L C -0.889 176.104 176.870 0.205 0.000 1.320 289 L CA -0.632 54.104 54.840 -0.172 0.000 1.225 289 L CB -0.335 41.637 42.059 -0.145 0.000 1.542 289 L HN -0.054 nan 8.230 nan 0.000 0.432 290 V N 0.422 120.521 119.914 0.307 0.000 2.483 290 V HA 0.149 4.263 4.120 -0.011 0.000 0.295 290 V C 1.032 177.337 176.094 0.352 0.000 1.035 290 V CA -0.620 61.842 62.300 0.270 0.000 0.896 290 V CB 2.506 34.407 31.823 0.129 0.000 0.986 290 V HN 0.312 nan 8.190 nan 0.000 0.447 291 L N 2.106 123.460 121.223 0.218 0.000 1.994 291 L HA -0.007 4.327 4.340 -0.011 0.000 0.208 291 L C 1.358 178.194 176.870 -0.057 0.000 1.071 291 L CA 1.682 56.544 54.840 0.037 0.000 0.745 291 L CB -0.510 41.560 42.059 0.018 0.000 0.892 291 L HN 0.825 nan 8.230 nan 0.000 0.431 292 D N -1.087 119.305 120.400 -0.013 0.000 2.368 292 D HA -0.048 4.585 4.640 -0.011 0.000 0.268 292 D C 1.470 177.753 176.300 -0.027 0.000 1.298 292 D CA 0.717 54.694 54.000 -0.038 0.000 0.938 292 D CB 0.879 41.680 40.800 0.002 0.000 1.101 292 D HN 0.321 nan 8.370 nan 0.000 0.509 293 S N 2.703 118.348 115.700 -0.092 0.000 2.442 293 S HA -0.187 4.277 4.470 -0.011 0.000 0.236 293 S C 1.193 175.787 174.600 -0.010 0.000 1.007 293 S CA 0.709 58.875 58.200 -0.056 0.000 0.965 293 S CB 0.079 63.198 63.200 -0.136 0.000 0.773 293 S HN 0.424 nan 8.310 nan 0.000 0.504 294 D N 1.485 121.881 120.400 -0.007 0.000 2.264 294 D HA 0.024 4.657 4.640 -0.011 0.000 0.208 294 D C 1.559 177.874 176.300 0.024 0.000 0.966 294 D CA 0.827 54.837 54.000 0.016 0.000 0.864 294 D CB -0.046 40.767 40.800 0.021 0.000 0.933 294 D HN 0.385 nan 8.370 nan 0.000 0.499 295 K N 0.396 120.812 120.400 0.026 0.000 2.358 295 K HA 0.147 4.460 4.320 -0.011 0.000 0.197 295 K C 0.556 177.181 176.600 0.041 0.000 1.025 295 K CA -0.133 56.173 56.287 0.032 0.000 1.104 295 K CB 0.811 33.328 32.500 0.029 0.000 0.855 295 K HN 0.106 nan 8.250 nan 0.000 0.531 296 R N 1.007 121.538 120.500 0.053 0.000 2.491 296 R HA 0.183 4.516 4.340 -0.011 0.000 0.283 296 R C 0.512 176.845 176.300 0.056 0.000 1.072 296 R CA -0.271 55.869 56.100 0.066 0.000 1.048 296 R CB 0.588 30.946 30.300 0.096 0.000 0.983 296 R HN 0.064 nan 8.270 nan 0.000 0.450 297 I N 2.312 122.912 120.570 0.051 0.000 2.815 297 I HA -0.095 4.068 4.170 -0.011 0.000 0.291 297 I C 0.875 177.033 176.117 0.067 0.000 1.209 297 I CA 0.558 61.892 61.300 0.056 0.000 1.431 297 I CB 0.745 38.774 38.000 0.049 0.000 1.351 297 I HN 0.739 nan 8.210 nan 0.000 0.585 298 T N 3.756 118.353 114.554 0.072 0.000 2.816 298 T HA 0.422 4.765 4.350 -0.011 0.000 0.282 298 T C 1.058 175.810 174.700 0.088 0.000 0.993 298 T CA -0.165 61.986 62.100 0.086 0.000 0.994 298 T CB 1.584 70.500 68.868 0.080 0.000 1.025 298 T HN 0.704 nan 8.240 nan 0.000 0.529 299 A N 1.055 123.941 122.820 0.109 0.000 1.902 299 A HA 0.207 4.520 4.320 -0.011 0.000 0.217 299 A C 2.669 180.265 177.584 0.019 0.000 1.181 299 A CA 1.826 53.887 52.037 0.041 0.000 0.623 299 A CB -1.596 17.405 19.000 0.003 0.000 0.818 299 A HN 1.258 nan 8.150 nan 0.000 0.443 300 A N -0.546 122.306 122.820 0.052 0.000 1.883 300 A HA -0.256 4.058 4.320 -0.011 0.000 0.217 300 A C 2.131 179.748 177.584 0.054 0.000 1.186 300 A CA 1.799 53.868 52.037 0.054 0.000 0.624 300 A CB -0.709 18.335 19.000 0.073 0.000 0.822 300 A HN 0.654 nan 8.150 nan 0.000 0.444 301 Q N -0.807 119.033 119.800 0.068 0.000 2.135 301 Q HA -0.112 4.221 4.340 -0.011 0.000 0.204 301 Q C 2.335 178.397 176.000 0.104 0.000 0.981 301 Q CA 1.432 57.283 55.803 0.080 0.000 0.856 301 Q CB -0.374 28.413 28.738 0.083 0.000 0.902 301 Q HN 0.698 nan 8.270 nan 0.000 0.425 302 A N 0.573 123.456 122.820 0.105 0.000 2.014 302 A HA -0.071 4.243 4.320 -0.011 0.000 0.218 302 A C 1.993 179.731 177.584 0.257 0.000 1.163 302 A CA 0.644 52.791 52.037 0.182 0.000 0.652 302 A CB -0.428 18.657 19.000 0.142 0.000 0.808 302 A HN 0.270 nan 8.150 nan 0.000 0.449 303 L N -0.974 120.278 121.223 0.049 0.000 2.191 303 L HA -0.158 4.175 4.340 -0.011 0.000 0.212 303 L C 2.508 179.242 176.870 -0.227 0.000 1.103 303 L CA 1.023 55.830 54.840 -0.055 0.000 0.769 303 L CB -0.238 41.759 42.059 -0.103 0.000 0.908 303 L HN 0.419 nan 8.230 nan 0.000 0.438 304 A N -2.427 120.277 122.820 -0.193 0.000 2.379 304 A HA 0.009 4.322 4.320 -0.011 0.000 0.236 304 A C 0.640 178.271 177.584 0.079 0.000 1.272 304 A CA -0.235 51.666 52.037 -0.227 0.000 0.886 304 A CB -0.574 18.403 19.000 -0.038 0.000 0.962 304 A HN 0.293 nan 8.150 nan 0.000 0.504 305 H N -0.030 119.117 119.070 0.128 0.000 2.582 305 H HA 0.426 4.975 4.556 -0.011 0.000 0.345 305 H C 1.366 176.779 175.328 0.141 0.000 1.104 305 H CA 0.334 56.467 56.048 0.141 0.000 1.390 305 H CB 1.525 31.389 29.762 0.170 0.000 1.461 305 H HN 0.150 nan 8.280 nan 0.000 0.551 306 A N 5.029 127.690 122.820 -0.266 0.000 1.997 306 A HA -0.304 4.010 4.320 -0.011 0.000 0.221 306 A C 1.940 179.563 177.584 0.065 0.000 1.172 306 A CA 1.755 53.733 52.037 -0.099 0.000 0.645 306 A CB -1.103 17.781 19.000 -0.193 0.000 0.813 306 A HN 0.865 nan 8.150 nan 0.000 0.454 307 Y N -0.637 119.688 120.300 0.042 0.000 2.315 307 Y HA -0.173 4.370 4.550 -0.011 0.000 0.288 307 Y C 1.141 176.891 175.900 -0.249 0.000 1.154 307 Y CA 1.387 59.395 58.100 -0.153 0.000 1.229 307 Y CB -0.378 37.863 38.460 -0.365 0.000 0.980 307 Y HN 0.329 nan 8.280 nan 0.000 0.540 308 F N -1.083 118.999 119.950 0.220 0.000 2.639 308 F HA 0.332 4.852 4.527 -0.011 0.000 0.300 308 F C 1.968 177.840 175.800 0.121 0.000 1.109 308 F CA 0.119 58.213 58.000 0.157 0.000 1.335 308 F CB -0.339 38.839 39.000 0.295 0.000 1.014 308 F HN 0.055 nan 8.300 nan 0.000 0.537 309 A N 0.223 123.147 122.820 0.173 0.000 1.978 309 A HA -0.287 4.027 4.320 -0.011 0.000 0.220 309 A C 2.179 179.766 177.584 0.005 0.000 1.170 309 A CA 1.905 54.007 52.037 0.108 0.000 0.636 309 A CB -0.462 18.565 19.000 0.046 0.000 0.810 309 A HN 0.434 nan 8.150 nan 0.000 0.448 310 Q N -1.917 117.823 119.800 -0.100 0.000 2.297 310 Q HA -0.074 4.259 4.340 -0.011 0.000 0.204 310 Q C 1.183 176.850 176.000 -0.554 0.000 0.962 310 Q CA 1.714 57.295 55.803 -0.370 0.000 0.879 310 Q CB -0.303 28.106 28.738 -0.547 0.000 0.947 310 Q HN 0.771 nan 8.270 nan 0.000 0.462 311 Y N -2.048 118.159 120.300 -0.154 0.000 2.535 311 Y HA 0.202 4.745 4.550 -0.011 0.000 0.266 311 Y C 0.429 176.035 175.900 -0.490 0.000 1.088 311 Y CA -0.209 57.629 58.100 -0.436 0.000 1.285 311 Y CB 0.014 38.026 38.460 -0.747 0.000 1.166 311 Y HN 0.094 nan 8.280 nan 0.000 0.525 312 H N 1.997 120.972 119.070 -0.157 0.000 3.125 312 H HA 0.120 4.669 4.556 -0.011 0.000 0.310 312 H C -0.978 174.409 175.328 0.099 0.000 0.980 312 H CA 0.143 56.255 56.048 0.107 0.000 1.422 312 H CB 0.178 30.072 29.762 0.220 0.000 1.432 312 H HN 0.095 nan 8.280 nan 0.000 0.577 313 D N 6.677 127.035 120.400 -0.070 0.000 2.375 313 D HA 0.166 4.800 4.640 -0.011 0.000 0.241 313 D C -2.147 174.078 176.300 -0.126 0.000 1.361 313 D CA -1.896 51.988 54.000 -0.193 0.000 0.995 313 D CB 1.532 42.322 40.800 -0.017 0.000 1.312 313 D HN 0.324 nan 8.370 nan 0.000 0.576 314 P HA -0.047 nan 4.420 nan 0.000 0.225 314 P C 0.225 177.553 177.300 0.047 0.000 1.148 314 P CA 0.754 63.859 63.100 0.009 0.000 0.779 314 P CB 0.513 32.221 31.700 0.013 0.000 0.780 315 D N -0.740 119.667 120.400 0.012 0.000 2.328 315 D HA 0.011 4.644 4.640 -0.011 0.000 0.221 315 D C 0.252 176.577 176.300 0.042 0.000 1.072 315 D CA 0.625 54.642 54.000 0.029 0.000 0.850 315 D CB 0.010 40.816 40.800 0.011 0.000 0.922 315 D HN 0.192 nan 8.370 nan 0.000 0.516 316 D N 0.508 120.945 120.400 0.061 0.000 3.078 316 D HA 0.075 4.708 4.640 -0.011 0.000 0.363 316 D C -0.776 175.588 176.300 0.107 0.000 1.391 316 D CA -0.129 53.911 54.000 0.068 0.000 0.754 316 D CB 0.058 40.892 40.800 0.058 0.000 1.238 316 D HN -0.149 nan 8.370 nan 0.000 0.500 317 E N 1.229 121.506 120.200 0.129 0.000 3.352 317 E HA 0.237 4.581 4.350 -0.011 0.000 0.254 317 E C -2.476 174.236 176.600 0.186 0.000 1.229 317 E CA -1.450 55.050 56.400 0.166 0.000 0.949 317 E CB 1.511 31.327 29.700 0.194 0.000 1.373 317 E HN 0.201 nan 8.360 nan 0.000 0.392 318 P HA 0.130 nan 4.420 nan 0.000 0.276 318 P C -0.247 177.285 177.300 0.386 0.000 1.261 318 P CA -0.473 62.779 63.100 0.254 0.000 0.800 318 P CB 0.835 32.665 31.700 0.218 0.000 1.066 319 V N -3.428 116.674 119.914 0.313 0.000 3.166 319 V HA 0.896 5.009 4.120 -0.011 0.000 0.317 319 V C 0.007 176.160 176.094 0.098 0.000 1.136 319 V CA -1.463 60.952 62.300 0.191 0.000 1.035 319 V CB 0.872 32.747 31.823 0.087 0.000 1.110 319 V HN 0.702 nan 8.190 nan 0.000 0.450 320 A N 1.289 123.950 122.820 -0.265 0.000 2.346 320 A HA 0.531 4.844 4.320 -0.011 0.000 0.252 320 A C 0.224 177.798 177.584 -0.018 0.000 1.089 320 A CA 0.352 52.171 52.037 -0.364 0.000 0.797 320 A CB -0.192 18.534 19.000 -0.457 0.000 1.047 320 A HN 1.282 nan 8.150 nan 0.000 0.494 321 D N -0.090 120.360 120.400 0.083 0.000 2.393 321 D HA 0.252 4.886 4.640 -0.011 0.000 0.246 321 D C -1.733 174.651 176.300 0.141 0.000 1.275 321 D CA -1.023 53.076 54.000 0.166 0.000 0.979 321 D CB -0.207 40.755 40.800 0.270 0.000 1.101 321 D HN 0.207 nan 8.370 nan 0.000 0.505 322 P HA -0.003 nan 4.420 nan 0.000 0.241 322 P C -0.276 177.037 177.300 0.020 0.000 1.191 322 P CA 0.072 63.208 63.100 0.060 0.000 0.771 322 P CB -0.119 31.579 31.700 -0.004 0.000 0.929 323 Y N 1.556 121.800 120.300 -0.094 0.000 2.610 323 Y HA 0.075 4.618 4.550 -0.011 0.000 0.332 323 Y C 1.263 177.095 175.900 -0.112 0.000 1.201 323 Y CA -0.140 57.855 58.100 -0.175 0.000 1.465 323 Y CB -0.355 37.813 38.460 -0.486 0.000 1.283 323 Y HN -0.104 nan 8.280 nan 0.000 0.563 324 D N 2.713 123.150 120.400 0.062 0.000 2.383 324 D HA 0.025 4.658 4.640 -0.011 0.000 0.252 324 D C 0.121 176.574 176.300 0.256 0.000 1.166 324 D CA 0.098 54.173 54.000 0.125 0.000 0.879 324 D CB 0.925 41.798 40.800 0.122 0.000 1.164 324 D HN 0.486 nan 8.370 nan 0.000 0.462 325 Q N 1.217 121.168 119.800 0.252 0.000 2.217 325 Q HA 0.091 4.424 4.340 -0.011 0.000 0.217 325 Q C -0.209 175.861 176.000 0.116 0.000 0.844 325 Q CA 0.091 56.075 55.803 0.302 0.000 0.957 325 Q CB 0.516 29.319 28.738 0.108 0.000 1.127 325 Q HN 0.477 nan 8.270 nan 0.000 0.503 326 S N 0.271 116.039 115.700 0.113 0.000 2.532 326 S HA 0.497 4.960 4.470 -0.011 0.000 0.256 326 S C -0.169 174.433 174.600 0.003 0.000 1.298 326 S CA -0.860 57.276 58.200 -0.108 0.000 1.166 326 S CB -0.749 62.420 63.200 -0.052 0.000 1.022 326 S HN 0.242 nan 8.310 nan 0.000 0.480 327 F N -0.686 119.310 119.950 0.077 0.000 2.815 327 F HA 0.559 5.080 4.527 -0.010 0.000 0.335 327 F C 1.064 176.947 175.800 0.139 0.000 1.179 327 F CA -1.016 57.053 58.000 0.115 0.000 1.204 327 F CB -0.282 38.820 39.000 0.170 0.000 1.050 327 F HN 0.410 nan 8.300 nan 0.000 0.510 328 E N 0.783 120.945 120.200 -0.062 0.000 2.187 328 E HA -0.281 4.062 4.350 -0.011 0.000 0.199 328 E C 2.234 178.903 176.600 0.116 0.000 1.004 328 E CA 1.608 58.003 56.400 -0.009 0.000 0.813 328 E CB -0.049 29.605 29.700 -0.077 0.000 0.736 328 E HN 0.524 nan 8.360 nan 0.000 0.468 329 S N 0.624 116.398 115.700 0.124 0.000 2.390 329 S HA -0.233 4.231 4.470 -0.011 0.000 0.234 329 S C 0.809 175.508 174.600 0.165 0.000 1.063 329 S CA 1.085 59.360 58.200 0.125 0.000 1.108 329 S CB -0.232 63.036 63.200 0.113 0.000 0.975 329 S HN 0.178 nan 8.310 nan 0.000 0.442 330 R N 2.061 122.709 120.500 0.247 0.000 2.486 330 R HA 0.015 4.348 4.340 -0.011 0.000 0.303 330 R C -0.607 175.864 176.300 0.285 0.000 0.958 330 R CA 0.475 56.709 56.100 0.224 0.000 1.077 330 R CB -0.027 30.423 30.300 0.251 0.000 0.921 330 R HN 0.391 nan 8.270 nan 0.000 0.406 331 D N 4.394 124.882 120.400 0.147 0.000 2.607 331 D HA 0.147 4.780 4.640 -0.011 0.000 0.318 331 D C -0.679 175.676 176.300 0.091 0.000 1.212 331 D CA -0.379 53.722 54.000 0.168 0.000 0.861 331 D CB 0.425 41.290 40.800 0.109 0.000 1.064 331 D HN 0.127 nan 8.370 nan 0.000 0.500 332 L N 0.765 122.031 121.223 0.073 0.000 2.492 332 L HA 0.529 4.862 4.340 -0.011 0.000 0.263 332 L C 0.137 177.014 176.870 0.013 0.000 1.062 332 L CA -0.796 53.944 54.840 -0.167 0.000 0.817 332 L CB 0.417 42.007 42.059 -0.782 0.000 1.441 332 L HN 0.127 nan 8.230 nan 0.000 0.493 333 L N -0.014 121.163 121.223 -0.076 0.000 2.344 333 L HA 0.403 4.736 4.340 -0.011 0.000 0.272 333 L C 1.225 178.169 176.870 0.125 0.000 1.035 333 L CA 0.146 55.016 54.840 0.050 0.000 0.807 333 L CB 1.026 43.084 42.059 -0.002 0.000 1.237 333 L HN 0.431 nan 8.230 nan 0.000 0.442 334 I N 0.736 121.432 120.570 0.211 0.000 2.181 334 I HA -0.378 3.786 4.170 -0.011 0.000 0.247 334 I C 1.274 177.492 176.117 0.168 0.000 1.081 334 I CA 1.437 62.898 61.300 0.268 0.000 1.340 334 I CB -0.067 38.049 38.000 0.193 0.000 1.036 334 I HN 0.738 nan 8.210 nan 0.000 0.417 335 D N 0.029 120.456 120.400 0.045 0.000 2.178 335 D HA -0.197 4.437 4.640 -0.011 0.000 0.201 335 D C 2.039 178.304 176.300 -0.058 0.000 0.980 335 D CA 1.079 55.062 54.000 -0.029 0.000 0.842 335 D CB -0.128 40.647 40.800 -0.043 0.000 0.948 335 D HN 0.478 nan 8.370 nan 0.000 0.472 336 E N -0.641 119.492 120.200 -0.111 0.000 2.076 336 E HA -0.102 4.242 4.350 -0.011 0.000 0.190 336 E C 1.926 178.405 176.600 -0.203 0.000 0.979 336 E CA 0.457 56.722 56.400 -0.225 0.000 0.807 336 E CB -0.052 29.418 29.700 -0.383 0.000 0.761 336 E HN 0.317 nan 8.360 nan 0.000 0.454 337 W N 1.528 122.810 121.300 -0.030 0.000 2.338 337 W HA -0.182 4.472 4.660 -0.011 0.000 0.304 337 W C 2.507 179.088 176.519 0.104 0.000 1.212 337 W CA 1.000 58.357 57.345 0.019 0.000 1.264 337 W CB -0.055 29.493 29.460 0.147 0.000 1.142 337 W HN 0.064 nan 8.180 nan 0.000 0.512 338 K N 0.754 121.280 120.400 0.211 0.000 2.002 338 K HA -0.216 4.097 4.320 -0.011 0.000 0.209 338 K C 2.232 178.907 176.600 0.126 0.000 1.048 338 K CA 2.192 58.411 56.287 -0.113 0.000 0.930 338 K CB -0.498 31.680 32.500 -0.536 0.000 0.714 338 K HN 0.170 nan 8.250 nan 0.000 0.438 339 S N 1.280 117.009 115.700 0.047 0.000 2.368 339 S HA -0.127 4.336 4.470 -0.011 0.000 0.224 339 S C 2.200 176.855 174.600 0.091 0.000 1.029 339 S CA 0.931 59.170 58.200 0.065 0.000 0.988 339 S CB -0.707 62.493 63.200 -0.001 0.000 0.838 339 S HN 0.286 nan 8.310 nan 0.000 0.462 340 L N 1.407 122.646 121.223 0.026 0.000 2.013 340 L HA -0.166 4.168 4.340 -0.011 0.000 0.212 340 L C 3.030 180.074 176.870 0.290 0.000 1.073 340 L CA 1.908 56.749 54.840 0.002 0.000 0.753 340 L CB -1.560 40.243 42.059 -0.427 0.000 0.890 340 L HN 0.394 nan 8.230 nan 0.000 0.432 341 T N -1.603 113.225 114.554 0.456 0.000 2.746 341 T HA -0.247 4.096 4.350 -0.011 0.000 0.267 341 T C 1.716 176.624 174.700 0.347 0.000 1.039 341 T CA 1.367 63.824 62.100 0.595 0.000 1.142 341 T CB -0.416 68.953 68.868 0.835 0.000 0.866 341 T HN 0.241 nan 8.240 nan 0.000 0.444 342 Y N 2.454 122.746 120.300 -0.014 0.000 2.145 342 Y HA -0.173 4.370 4.550 -0.011 0.000 0.286 342 Y C 2.083 177.877 175.900 -0.177 0.000 1.145 342 Y CA 1.158 58.983 58.100 -0.458 0.000 1.148 342 Y CB -0.627 37.449 38.460 -0.641 0.000 0.981 342 Y HN 0.156 nan 8.280 nan 0.000 0.507 343 D N 0.023 120.397 120.400 -0.043 0.000 2.116 343 D HA -0.197 4.436 4.640 -0.011 0.000 0.193 343 D C 2.021 178.303 176.300 -0.029 0.000 0.998 343 D CA 1.761 55.729 54.000 -0.054 0.000 0.836 343 D CB -0.216 40.607 40.800 0.039 0.000 0.951 343 D HN 0.445 nan 8.370 nan 0.000 0.449 344 E N 0.342 120.591 120.200 0.081 0.000 2.106 344 E HA -0.079 4.264 4.350 -0.011 0.000 0.192 344 E C 2.478 179.118 176.600 0.066 0.000 0.984 344 E CA 0.229 56.696 56.400 0.112 0.000 0.806 344 E CB -0.211 29.602 29.700 0.189 0.000 0.750 344 E HN 0.189 nan 8.360 nan 0.000 0.458 345 V N 1.479 121.393 119.914 -0.001 0.000 2.343 345 V HA -0.231 3.882 4.120 -0.011 0.000 0.247 345 V C 2.364 178.432 176.094 -0.042 0.000 1.051 345 V CA 1.493 63.778 62.300 -0.025 0.000 1.036 345 V CB -0.435 31.354 31.823 -0.058 0.000 0.654 345 V HN 0.171 nan 8.190 nan 0.000 0.451 346 I N 0.902 121.347 120.570 -0.209 0.000 2.406 346 I HA -0.132 4.031 4.170 -0.011 0.000 0.249 346 I C 2.411 178.505 176.117 -0.038 0.000 1.122 346 I CA 1.555 62.750 61.300 -0.176 0.000 1.431 346 I CB -0.442 37.355 38.000 -0.338 0.000 1.087 346 I HN 0.405 nan 8.210 nan 0.000 0.424 347 S N 0.743 116.431 115.700 -0.020 0.000 2.607 347 S HA -0.046 4.417 4.470 -0.011 0.000 0.224 347 S C 0.711 175.333 174.600 0.036 0.000 0.969 347 S CA -0.373 57.831 58.200 0.007 0.000 0.927 347 S CB -0.858 62.348 63.200 0.010 0.000 0.772 347 S HN 0.291 nan 8.310 nan 0.000 0.533 348 F N 2.713 122.634 119.950 -0.048 0.000 2.543 348 F HA 0.460 4.980 4.527 -0.011 0.000 0.375 348 F C -0.475 175.307 175.800 -0.030 0.000 1.075 348 F CA -0.505 57.469 58.000 -0.043 0.000 1.225 348 F CB 0.720 39.708 39.000 -0.021 0.000 1.099 348 F HN -0.079 nan 8.300 nan 0.000 0.561 349 V N 8.759 128.119 119.914 -0.922 0.000 2.378 349 V HA 0.327 4.441 4.120 -0.011 0.000 0.288 349 V C -1.884 173.522 176.094 -1.146 0.000 1.016 349 V CA -1.680 60.166 62.300 -0.757 0.000 0.840 349 V CB 1.121 32.720 31.823 -0.374 0.000 0.994 349 V HN 0.697 nan 8.190 nan 0.000 0.431 350 P HA 0.252 nan 4.420 nan 0.000 0.270 350 P C -2.475 174.702 177.300 -0.205 0.000 1.223 350 P CA -1.028 61.832 63.100 -0.401 0.000 0.785 350 P CB -0.180 31.540 31.700 0.033 0.000 0.923 351 P HA 0.240 nan 4.420 nan 0.000 0.272 351 P C -2.241 175.049 177.300 -0.017 0.000 1.230 351 P CA -0.897 62.185 63.100 -0.031 0.000 0.788 351 P CB -1.082 30.633 31.700 0.025 0.000 0.949 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 352 P CB 0.000 31.697 31.700 -0.005 0.000 0.726