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 3hv6_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSX XXXSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKXXKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGXXX 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 0.000 176.632 176.600 0.053 0.000 1.382 4 E CA 0.000 56.422 56.400 0.037 0.000 0.976 4 E CB 0.000 29.717 29.700 0.029 0.000 0.812 5 R N 2.407 122.954 120.500 0.078 0.000 2.421 5 R HA 0.337 5.142 4.340 0.775 0.000 0.305 5 R C -1.592 174.777 176.300 0.116 0.000 1.039 5 R CA -0.697 55.480 56.100 0.128 0.000 1.003 5 R CB 0.014 30.406 30.300 0.153 0.000 0.959 5 R HN 0.561 nan 8.270 nan 0.000 0.427 6 P HA -0.009 nan 4.420 nan 0.000 0.271 6 P C -0.782 176.560 177.300 0.069 0.000 1.233 6 P CA -0.038 63.049 63.100 -0.021 0.000 0.795 6 P CB 0.361 31.928 31.700 -0.221 0.000 0.936 7 T N 1.270 115.827 114.554 0.005 0.000 2.806 7 T HA 0.392 5.207 4.350 0.775 0.000 0.290 7 T C 0.012 174.744 174.700 0.054 0.000 0.966 7 T CA 0.099 62.259 62.100 0.099 0.000 1.060 7 T CB -0.105 68.799 68.868 0.059 0.000 0.927 7 T HN 0.099 nan 8.240 nan 0.000 0.485 8 F N 2.498 122.472 119.950 0.040 0.000 2.403 8 F HA 0.590 5.581 4.527 0.773 0.000 0.326 8 F C 0.031 175.915 175.800 0.140 0.000 1.081 8 F CA -1.046 56.975 58.000 0.035 0.000 1.041 8 F CB 1.090 40.087 39.000 -0.006 0.000 1.234 8 F HN 0.602 nan 8.300 nan 0.000 0.503 9 Y N -0.067 120.324 120.300 0.152 0.000 2.524 9 Y HA 0.700 5.715 4.550 0.775 0.000 0.347 9 Y C -1.015 174.978 175.900 0.156 0.000 1.005 9 Y CA -1.495 56.678 58.100 0.122 0.000 1.025 9 Y CB 1.240 39.736 38.460 0.060 0.000 1.275 9 Y HN 0.597 nan 8.280 nan 0.000 0.460 10 R N 3.036 123.640 120.500 0.173 0.000 2.604 10 R HA 0.589 5.394 4.340 0.775 0.000 0.287 10 R C -1.321 175.077 176.300 0.164 0.000 0.970 10 R CA -0.574 55.597 56.100 0.119 0.000 0.946 10 R CB 1.679 32.060 30.300 0.135 0.000 1.127 10 R HN 1.055 nan 8.270 nan 0.000 0.473 11 Q N 1.023 120.918 119.800 0.159 0.000 2.633 11 Q HA 0.244 5.049 4.340 0.775 0.000 0.289 11 Q C -1.792 174.328 176.000 0.201 0.000 0.940 11 Q CA -1.036 54.871 55.803 0.174 0.000 0.785 11 Q CB 1.558 30.403 28.738 0.179 0.000 1.467 11 Q HN 0.580 nan 8.270 nan 0.000 0.401 12 E N 1.343 121.642 120.200 0.164 0.000 2.175 12 E HA 0.570 5.385 4.350 0.775 0.000 0.278 12 E C -1.546 175.140 176.600 0.142 0.000 0.969 12 E CA -0.741 55.767 56.400 0.180 0.000 0.796 12 E CB 1.136 30.915 29.700 0.132 0.000 1.104 12 E HN 0.551 nan 8.360 nan 0.000 0.395 13 L N 4.721 126.057 121.223 0.189 0.000 2.457 13 L HA 0.334 5.139 4.340 0.775 0.000 0.266 13 L C -0.853 176.098 176.870 0.136 0.000 0.979 13 L CA -0.733 54.149 54.840 0.070 0.000 0.857 13 L CB 1.429 43.377 42.059 -0.185 0.000 1.213 13 L HN 0.640 nan 8.230 nan 0.000 0.418 14 N N 3.666 122.420 118.700 0.089 0.000 2.727 14 N HA -0.198 5.007 4.740 0.775 0.000 0.251 14 N C 0.257 175.832 175.510 0.108 0.000 1.040 14 N CA 0.906 54.009 53.050 0.089 0.000 0.712 14 N CB -0.672 37.866 38.487 0.086 0.000 0.912 14 N HN 0.734 nan 8.380 nan 0.000 0.545 15 K N -4.391 116.069 120.400 0.100 0.000 3.587 15 K HA -0.172 4.613 4.320 0.775 0.000 0.294 15 K C -0.467 176.198 176.600 0.108 0.000 1.279 15 K CA 1.736 58.076 56.287 0.088 0.000 1.004 15 K CB -1.688 30.852 32.500 0.066 0.000 1.276 15 K HN 0.512 nan 8.250 nan 0.000 0.459 16 T N 1.516 116.174 114.554 0.174 0.000 2.797 16 T HA 0.561 5.376 4.350 0.775 0.000 0.279 16 T C 0.556 175.428 174.700 0.287 0.000 0.991 16 T CA -0.640 61.576 62.100 0.194 0.000 0.979 16 T CB 1.953 70.982 68.868 0.268 0.000 0.943 16 T HN 0.057 nan 8.240 nan 0.000 0.444 17 I N 2.477 123.145 120.570 0.163 0.000 2.474 17 I HA 0.249 4.884 4.170 0.775 0.000 0.287 17 I C -0.807 175.420 176.117 0.183 0.000 1.048 17 I CA -0.230 61.191 61.300 0.201 0.000 1.383 17 I CB 0.818 38.889 38.000 0.118 0.000 1.412 17 I HN 0.602 nan 8.210 nan 0.000 0.531 18 W N 5.116 126.492 121.300 0.127 0.000 2.554 18 W HA 0.385 5.510 4.660 0.774 0.000 0.324 18 W C -0.200 176.350 176.519 0.052 0.000 1.018 18 W CA -0.500 56.949 57.345 0.172 0.000 1.243 18 W CB 1.168 30.699 29.460 0.118 0.000 1.345 18 W HN 0.344 nan 8.180 nan 0.000 0.441 19 E N 3.442 123.769 120.200 0.213 0.000 2.207 19 E HA 0.492 5.307 4.350 0.775 0.000 0.250 19 E C -1.117 175.532 176.600 0.082 0.000 0.890 19 E CA -0.534 55.937 56.400 0.119 0.000 0.749 19 E CB 0.994 30.798 29.700 0.172 0.000 1.193 19 E HN 0.340 nan 8.360 nan 0.000 0.423 20 V N 1.403 121.233 119.914 -0.141 0.000 2.914 20 V HA 0.731 5.316 4.120 0.775 0.000 0.314 20 V C -2.748 172.873 176.094 -0.788 0.000 1.084 20 V CA -2.941 59.086 62.300 -0.455 0.000 0.963 20 V CB 1.554 33.217 31.823 -0.267 0.000 1.025 20 V HN 0.482 nan 8.190 nan 0.000 0.432 21 P HA 0.125 nan 4.420 nan 0.000 0.266 21 P C 0.774 177.886 177.300 -0.314 0.000 1.195 21 P CA 0.230 62.739 63.100 -0.984 0.000 0.768 21 P CB 0.388 31.525 31.700 -0.939 0.000 0.838 22 E N 4.287 124.415 120.200 -0.121 0.000 2.209 22 E HA -0.293 4.522 4.350 0.775 0.000 0.196 22 E C 1.758 178.309 176.600 -0.081 0.000 0.993 22 E CA 0.672 57.106 56.400 0.058 0.000 0.819 22 E CB -0.527 29.154 29.700 -0.030 0.000 0.745 22 E HN 0.334 nan 8.360 nan 0.000 0.477 23 R N 0.774 121.109 120.500 -0.274 0.000 2.208 23 R HA -0.210 4.595 4.340 0.775 0.000 0.262 23 R C -0.035 175.971 176.300 -0.490 0.000 1.166 23 R CA 1.556 57.378 56.100 -0.464 0.000 0.987 23 R CB -0.376 29.475 30.300 -0.748 0.000 0.887 23 R HN 0.292 nan 8.270 nan 0.000 0.459 24 Y N 1.197 121.481 120.300 -0.026 0.000 2.367 24 Y HA 0.307 5.322 4.550 0.774 0.000 0.342 24 Y C 0.073 176.079 175.900 0.177 0.000 0.979 24 Y CA -0.927 57.197 58.100 0.040 0.000 1.161 24 Y CB 1.381 39.837 38.460 -0.007 0.000 1.155 24 Y HN 0.044 nan 8.280 nan 0.000 0.503 25 Q N 2.032 122.021 119.800 0.315 0.000 2.399 25 Q HA 0.328 5.133 4.340 0.775 0.000 0.276 25 Q C -0.294 175.848 176.000 0.237 0.000 1.098 25 Q CA -0.908 55.051 55.803 0.261 0.000 0.827 25 Q CB 1.859 30.713 28.738 0.194 0.000 1.386 25 Q HN 0.773 nan 8.270 nan 0.000 0.443 26 N N -0.073 118.722 118.700 0.159 0.000 2.758 26 N HA -0.183 5.022 4.740 0.775 0.000 0.248 26 N C -0.791 174.763 175.510 0.074 0.000 1.076 26 N CA 0.338 53.447 53.050 0.098 0.000 0.696 26 N CB -1.754 36.780 38.487 0.079 0.000 0.979 26 N HN 0.397 nan 8.380 nan 0.000 0.550 27 L N 0.336 121.594 121.223 0.059 0.000 2.525 27 L HA 0.193 4.998 4.340 0.775 0.000 0.278 27 L C 0.972 177.779 176.870 -0.105 0.000 1.218 27 L CA 0.952 55.754 54.840 -0.063 0.000 0.878 27 L CB 0.741 42.696 42.059 -0.173 0.000 1.127 27 L HN 0.324 nan 8.230 nan 0.000 0.492 28 S N 4.396 120.015 115.700 -0.135 0.000 2.668 28 S HA 0.630 5.565 4.470 0.775 0.000 0.277 28 S C -2.755 171.769 174.600 -0.128 0.000 1.170 28 S CA -1.309 56.827 58.200 -0.105 0.000 0.994 28 S CB 1.497 64.673 63.200 -0.040 0.000 1.051 28 S HN 0.254 nan 8.310 nan 0.000 0.484 29 P HA 0.136 nan 4.420 nan 0.000 0.268 29 P C 0.678 177.963 177.300 -0.025 0.000 1.208 29 P CA -0.310 62.735 63.100 -0.093 0.000 0.777 29 P CB 0.700 32.369 31.700 -0.052 0.000 0.875 30 V N -0.278 119.645 119.914 0.016 0.000 3.102 30 V HA 0.557 5.142 4.120 0.775 0.000 0.225 30 V C 0.627 176.762 176.094 0.070 0.000 1.301 30 V CA 0.745 63.073 62.300 0.047 0.000 1.308 30 V CB -0.559 31.305 31.823 0.069 0.000 1.129 30 V HN 0.562 nan 8.190 nan 0.000 0.502 31 G N -0.229 108.640 108.800 0.115 0.000 2.707 31 G HA2 0.683 5.108 3.960 0.775 0.000 0.299 31 G HA3 0.683 5.108 3.960 0.775 0.000 0.299 31 G C -1.167 173.816 174.900 0.137 0.000 1.442 31 G CA 0.023 45.201 45.100 0.128 0.000 1.009 31 G HN 0.337 nan 8.290 nan 0.000 0.515 38 V N 0.850 120.949 119.914 0.308 0.000 2.709 38 V HA 0.639 5.224 4.120 0.775 0.000 0.308 38 V C -0.394 175.769 176.094 0.115 0.000 1.062 38 V CA -0.567 61.889 62.300 0.261 0.000 0.901 38 V CB 1.583 33.493 31.823 0.146 0.000 1.003 38 V HN 1.223 nan 8.190 nan 0.000 0.425 39 C N 3.387 122.670 119.300 -0.028 0.000 2.411 39 C HA 0.843 5.768 4.460 0.775 0.000 0.330 39 C C 0.855 175.798 174.990 -0.079 0.000 1.224 39 C CA -0.748 58.142 59.018 -0.213 0.000 1.770 39 C CB 1.169 28.552 27.740 -0.595 0.000 2.297 39 C HN 1.029 nan 8.230 nan 0.000 0.507 40 A N 2.284 125.075 122.820 -0.048 0.000 2.388 40 A HA 0.753 5.538 4.320 0.775 0.000 0.257 40 A C 0.104 177.691 177.584 0.005 0.000 1.095 40 A CA 0.216 52.253 52.037 0.000 0.000 0.791 40 A CB 0.252 19.265 19.000 0.022 0.000 1.029 40 A HN 1.491 nan 8.150 nan 0.000 0.489 41 A N 0.909 123.762 122.820 0.055 0.000 2.593 41 A HA 0.683 5.468 4.320 0.775 0.000 0.290 41 A C -1.253 176.451 177.584 0.199 0.000 1.126 41 A CA -0.493 51.617 52.037 0.121 0.000 0.695 41 A CB 0.805 19.878 19.000 0.122 0.000 1.290 41 A HN 1.359 nan 8.150 nan 0.000 0.414 42 F N 1.552 121.565 119.950 0.105 0.000 2.385 42 F HA 0.480 5.473 4.527 0.778 0.000 0.360 42 F C -0.145 175.736 175.800 0.135 0.000 1.122 42 F CA -0.534 57.524 58.000 0.096 0.000 1.090 42 F CB 1.015 40.046 39.000 0.051 0.000 1.150 42 F HN 0.536 nan 8.300 nan 0.000 0.472 43 D N 4.304 124.422 120.400 -0.470 0.000 2.365 43 D HA 0.066 5.171 4.640 0.775 0.000 0.237 43 D C 1.285 177.193 176.300 -0.654 0.000 1.190 43 D CA 0.078 53.861 54.000 -0.361 0.000 0.867 43 D CB 1.190 41.916 40.800 -0.123 0.000 1.050 43 D HN 0.696 nan 8.370 nan 0.000 0.491 44 T N 1.255 115.596 114.554 -0.356 0.000 2.915 44 T HA -0.177 4.638 4.350 0.775 0.000 0.269 44 T C 1.649 176.263 174.700 -0.144 0.000 1.071 44 T CA 0.931 62.959 62.100 -0.119 0.000 1.132 44 T CB -0.027 68.866 68.868 0.042 0.000 0.878 44 T HN 0.397 nan 8.240 nan 0.000 0.479 45 K N 1.384 121.656 120.400 -0.213 0.000 2.155 45 K HA -0.074 4.711 4.320 0.775 0.000 0.203 45 K C 2.125 178.654 176.600 -0.118 0.000 1.052 45 K CA 1.635 57.832 56.287 -0.151 0.000 0.948 45 K CB -0.094 32.303 32.500 -0.172 0.000 0.728 45 K HN 0.613 nan 8.250 nan 0.000 0.448 46 T N -4.878 109.580 114.554 -0.160 0.000 2.959 46 T HA 0.243 5.058 4.350 0.775 0.000 0.254 46 T C 1.207 175.836 174.700 -0.119 0.000 1.003 46 T CA 0.385 62.419 62.100 -0.109 0.000 0.950 46 T CB 0.779 69.596 68.868 -0.084 0.000 1.090 46 T HN 0.285 nan 8.240 nan 0.000 0.503 47 G N 1.620 110.273 108.800 -0.245 0.000 2.162 47 G HA2 -0.207 4.218 3.960 0.775 0.000 0.260 47 G HA3 -0.207 4.218 3.960 0.775 0.000 0.260 47 G C -0.096 174.660 174.900 -0.239 0.000 0.976 47 G CA 0.322 45.300 45.100 -0.203 0.000 0.655 47 G HN 0.641 nan 8.290 nan 0.000 0.533 48 L N -0.038 121.007 121.223 -0.296 0.000 2.357 48 L HA 0.556 5.361 4.340 0.775 0.000 0.273 48 L C 1.220 177.988 176.870 -0.170 0.000 1.080 48 L CA -1.019 53.747 54.840 -0.123 0.000 0.803 48 L CB 0.977 43.019 42.059 -0.030 0.000 1.174 48 L HN 0.055 nan 8.230 nan 0.000 0.443 49 R N 1.474 121.985 120.500 0.018 0.000 2.340 49 R HA 0.439 5.244 4.340 0.775 0.000 0.300 49 R C -0.700 175.632 176.300 0.054 0.000 1.069 49 R CA -0.321 55.824 56.100 0.074 0.000 0.984 49 R CB 1.204 31.582 30.300 0.129 0.000 1.003 49 R HN 0.500 nan 8.270 nan 0.000 0.459 50 V N -0.706 119.234 119.914 0.043 0.000 3.001 50 V HA 0.885 5.470 4.120 0.775 0.000 0.314 50 V C -0.555 175.544 176.094 0.008 0.000 1.099 50 V CA -1.221 61.087 62.300 0.013 0.000 0.989 50 V CB 2.009 33.827 31.823 -0.008 0.000 1.040 50 V HN 0.786 nan 8.190 nan 0.000 0.434 51 A N 2.035 124.847 122.820 -0.014 0.000 2.304 51 A HA 0.837 5.622 4.320 0.775 0.000 0.323 51 A C -0.597 176.968 177.584 -0.032 0.000 1.195 51 A CA -0.645 51.386 52.037 -0.010 0.000 0.826 51 A CB 1.329 20.324 19.000 -0.009 0.000 1.184 51 A HN 1.338 nan 8.150 nan 0.000 0.496 52 V N 3.316 123.243 119.914 0.022 0.000 2.357 52 V HA 0.377 4.962 4.120 0.775 0.000 0.284 52 V C 0.144 176.397 176.094 0.265 0.000 1.018 52 V CA -0.605 61.760 62.300 0.108 0.000 0.841 52 V CB 1.343 33.283 31.823 0.194 0.000 0.991 52 V HN 0.888 nan 8.190 nan 0.000 0.437 53 K N 4.962 125.422 120.400 0.100 0.000 2.265 53 K HA 0.424 5.209 4.320 0.775 0.000 0.267 53 K C -0.389 176.113 176.600 -0.164 0.000 0.994 53 K CA -0.663 55.646 56.287 0.036 0.000 0.860 53 K CB 1.079 33.519 32.500 -0.101 0.000 1.099 53 K HN 0.623 nan 8.250 nan 0.000 0.448 54 K N 6.684 126.879 120.400 -0.342 0.000 2.262 54 K HA 0.209 4.994 4.320 0.775 0.000 0.282 54 K C -0.349 175.879 176.600 -0.619 0.000 1.066 54 K CA -0.515 55.231 56.287 -0.901 0.000 0.901 54 K CB 0.570 32.159 32.500 -1.518 0.000 1.089 54 K HN 0.628 nan 8.250 nan 0.000 0.476 55 L N 2.412 123.269 121.223 -0.611 0.000 2.461 55 L HA 0.067 4.872 4.340 0.775 0.000 0.272 55 L C 0.673 177.285 176.870 -0.430 0.000 1.197 55 L CA -0.125 54.445 54.840 -0.450 0.000 0.836 55 L CB 1.191 42.986 42.059 -0.439 0.000 1.105 55 L HN 0.610 nan 8.230 nan 0.000 0.477 56 S N 3.284 118.784 115.700 -0.333 0.000 2.438 56 S HA 0.293 5.228 4.470 0.775 0.000 0.293 56 S C 0.310 174.770 174.600 -0.235 0.000 1.141 56 S CA -0.647 57.398 58.200 -0.259 0.000 1.080 56 S CB 0.276 63.368 63.200 -0.180 0.000 0.978 56 S HN 0.660 nan 8.310 nan 0.000 0.479 57 R N 2.940 123.332 120.500 -0.181 0.000 3.225 57 R HA -0.107 4.698 4.340 0.775 0.000 0.245 57 R C -1.923 174.302 176.300 -0.124 0.000 0.928 57 R CA 0.656 56.704 56.100 -0.086 0.000 0.632 57 R CB -1.615 28.720 30.300 0.058 0.000 1.038 57 R HN 0.635 nan 8.270 nan 0.000 0.461 58 P HA -0.154 nan 4.420 nan 0.000 0.220 58 P C 0.436 177.238 177.300 -0.830 0.000 1.148 58 P CA 1.430 64.070 63.100 -0.765 0.000 0.803 58 P CB 0.082 31.052 31.700 -1.216 0.000 0.782 59 F N -1.052 118.872 119.950 -0.044 0.000 2.805 59 F HA 0.363 5.352 4.527 0.770 0.000 0.317 59 F C 2.194 177.983 175.800 -0.018 0.000 1.146 59 F CA -0.621 57.366 58.000 -0.023 0.000 1.265 59 F CB -0.555 38.394 39.000 -0.086 0.000 0.992 59 F HN -0.159 nan 8.300 nan 0.000 0.511 60 Q N 1.029 120.869 119.800 0.067 0.000 2.119 60 Q HA -0.068 4.737 4.340 0.775 0.000 0.201 60 Q C 0.657 176.613 176.000 -0.073 0.000 0.972 60 Q CA 1.420 57.201 55.803 -0.038 0.000 0.847 60 Q CB 0.360 29.011 28.738 -0.146 0.000 0.903 60 Q HN 0.474 nan 8.270 nan 0.000 0.433 61 S N -2.527 113.121 115.700 -0.087 0.000 2.697 61 S HA 0.331 5.266 4.470 0.775 0.000 0.289 61 S C 0.755 175.393 174.600 0.064 0.000 1.149 61 S CA -0.829 57.339 58.200 -0.053 0.000 0.850 61 S CB 0.325 63.425 63.200 -0.167 0.000 1.151 61 S HN 0.210 nan 8.310 nan 0.000 0.491 62 I N 0.894 121.519 120.570 0.092 0.000 2.208 62 I HA -0.166 4.469 4.170 0.775 0.000 0.245 62 I C 1.852 178.020 176.117 0.084 0.000 1.097 62 I CA 1.148 62.553 61.300 0.176 0.000 1.363 62 I CB -0.313 37.803 38.000 0.193 0.000 1.051 62 I HN 0.598 nan 8.210 nan 0.000 0.413 63 I N 0.153 120.755 120.570 0.052 0.000 2.179 63 I HA -0.300 4.335 4.170 0.775 0.000 0.242 63 I C 2.604 178.768 176.117 0.078 0.000 1.088 63 I CA 1.916 63.241 61.300 0.041 0.000 1.357 63 I CB -1.695 36.346 38.000 0.068 0.000 1.051 63 I HN 0.284 nan 8.210 nan 0.000 0.409 64 H N 0.969 119.996 119.070 -0.071 0.000 2.353 64 H HA 0.014 5.035 4.556 0.775 0.000 0.300 64 H C 2.284 177.533 175.328 -0.132 0.000 1.090 64 H CA 1.480 57.460 56.048 -0.113 0.000 1.327 64 H CB -0.388 29.303 29.762 -0.119 0.000 1.383 64 H HN 0.315 nan 8.280 nan 0.000 0.508 65 A N 0.639 123.522 122.820 0.106 0.000 1.902 65 A HA -0.187 4.598 4.320 0.775 0.000 0.217 65 A C 2.269 179.841 177.584 -0.021 0.000 1.181 65 A CA 1.794 53.941 52.037 0.184 0.000 0.623 65 A CB -0.383 18.871 19.000 0.424 0.000 0.818 65 A HN 0.380 nan 8.150 nan 0.000 0.443 66 K N -0.530 119.634 120.400 -0.393 0.000 2.155 66 K HA -0.108 4.677 4.320 0.775 0.000 0.203 66 K C 2.293 178.719 176.600 -0.290 0.000 1.052 66 K CA 1.184 56.985 56.287 -0.810 0.000 0.948 66 K CB -0.143 31.693 32.500 -1.107 0.000 0.728 66 K HN 0.459 nan 8.250 nan 0.000 0.448 67 R N -0.007 120.387 120.500 -0.176 0.000 2.075 67 R HA -0.091 4.714 4.340 0.775 0.000 0.232 67 R C 1.804 178.031 176.300 -0.122 0.000 1.126 67 R CA 1.927 57.954 56.100 -0.122 0.000 0.963 67 R CB -0.317 29.895 30.300 -0.146 0.000 0.858 67 R HN 0.119 nan 8.270 nan 0.000 0.435 68 T N 0.143 114.612 114.554 -0.143 0.000 2.652 68 T HA -0.236 4.579 4.350 0.775 0.000 0.267 68 T C 1.405 176.097 174.700 -0.013 0.000 1.039 68 T CA 1.792 63.808 62.100 -0.141 0.000 1.153 68 T CB -0.519 68.196 68.868 -0.255 0.000 0.863 68 T HN 0.424 nan 8.240 nan 0.000 0.428 69 Y N 1.875 122.133 120.300 -0.070 0.000 2.181 69 Y HA -0.170 4.857 4.550 0.795 0.000 0.288 69 Y C 2.779 178.567 175.900 -0.187 0.000 1.146 69 Y CA 1.699 59.754 58.100 -0.076 0.000 1.164 69 Y CB -0.109 38.313 38.460 -0.063 0.000 0.982 69 Y HN -0.014 nan 8.280 nan 0.000 0.515 70 R N 0.540 120.940 120.500 -0.166 0.000 2.083 70 R HA -0.253 4.552 4.340 0.775 0.000 0.237 70 R C 2.319 178.578 176.300 -0.069 0.000 1.137 70 R CA 2.158 58.237 56.100 -0.035 0.000 0.951 70 R CB -0.422 29.982 30.300 0.174 0.000 0.851 70 R HN 0.560 nan 8.270 nan 0.000 0.434 71 E N -0.037 120.107 120.200 -0.095 0.000 2.046 71 E HA -0.187 4.628 4.350 0.775 0.000 0.190 71 E C 2.016 178.545 176.600 -0.118 0.000 0.982 71 E CA 0.925 57.263 56.400 -0.105 0.000 0.800 71 E CB -0.071 29.553 29.700 -0.127 0.000 0.756 71 E HN 0.270 nan 8.360 nan 0.000 0.449 72 L N 1.352 122.495 121.223 -0.134 0.000 2.017 72 L HA -0.149 4.656 4.340 0.775 0.000 0.208 72 L C 2.273 179.073 176.870 -0.116 0.000 1.073 72 L CA 1.656 56.426 54.840 -0.117 0.000 0.745 72 L CB -0.412 41.602 42.059 -0.074 0.000 0.894 72 L HN 0.039 nan 8.230 nan 0.000 0.432 73 R N -0.749 119.612 120.500 -0.231 0.000 2.083 73 R HA -0.142 4.663 4.340 0.775 0.000 0.237 73 R C 2.168 178.498 176.300 0.049 0.000 1.137 73 R CA 1.430 57.441 56.100 -0.149 0.000 0.951 73 R CB -1.200 28.868 30.300 -0.387 0.000 0.851 73 R HN 0.319 nan 8.270 nan 0.000 0.434 74 L N 1.099 122.311 121.223 -0.019 0.000 1.994 74 L HA -0.103 4.702 4.340 0.775 0.000 0.208 74 L C 2.358 179.185 176.870 -0.073 0.000 1.071 74 L CA 1.505 56.250 54.840 -0.158 0.000 0.745 74 L CB -0.864 41.111 42.059 -0.140 0.000 0.892 74 L HN 0.111 nan 8.230 nan 0.000 0.431 75 L N -0.920 120.276 121.223 -0.045 0.000 2.079 75 L HA -0.268 4.537 4.340 0.775 0.000 0.210 75 L C 2.497 179.400 176.870 0.055 0.000 1.081 75 L CA 1.309 56.140 54.840 -0.015 0.000 0.752 75 L CB -0.523 41.503 42.059 -0.056 0.000 0.896 75 L HN 0.273 nan 8.230 nan 0.000 0.433 76 K N -1.091 119.361 120.400 0.087 0.000 2.209 76 K HA -0.227 4.558 4.320 0.775 0.000 0.204 76 K C 1.992 178.699 176.600 0.179 0.000 1.048 76 K CA 1.232 57.627 56.287 0.180 0.000 0.940 76 K CB -0.166 32.454 32.500 0.201 0.000 0.729 76 K HN 0.301 nan 8.250 nan 0.000 0.451 77 H N -0.174 118.933 119.070 0.060 0.000 2.470 77 H HA 0.099 4.837 4.556 0.305 0.000 0.289 77 H C 0.140 175.528 175.328 0.101 0.000 1.033 77 H CA 0.515 56.602 56.048 0.066 0.000 1.331 77 H CB 0.322 30.058 29.762 -0.043 0.000 1.414 77 H HN -0.090 nan 8.280 nan 0.000 0.545 78 M N 1.728 121.406 119.600 0.129 0.000 2.194 78 M HA 0.126 5.071 4.480 0.775 0.000 0.347 78 M C -0.582 175.762 176.300 0.073 0.000 1.439 78 M CA 0.730 56.129 55.300 0.166 0.000 1.131 78 M CB 0.455 33.124 32.600 0.116 0.000 1.733 78 M HN 0.165 nan 8.290 nan 0.000 0.467 79 K N 3.084 123.510 120.400 0.043 0.000 2.827 79 K HA 0.308 5.093 4.320 0.775 0.000 0.186 79 K C -0.940 175.511 176.600 -0.248 0.000 1.093 79 K CA -0.325 55.929 56.287 -0.054 0.000 0.993 79 K CB 1.215 33.712 32.500 -0.006 0.000 1.199 79 K HN 0.591 nan 8.250 nan 0.000 0.598 80 H N 0.691 119.484 119.070 -0.462 0.000 3.038 80 H HA 0.120 5.138 4.556 0.771 0.000 0.362 80 H C -0.037 175.094 175.328 -0.327 0.000 1.167 80 H CA -0.298 55.389 56.048 -0.602 0.000 1.197 80 H CB 1.740 30.790 29.762 -1.187 0.000 1.840 80 H HN 0.354 nan 8.280 nan 0.000 0.540 81 E N 2.030 121.925 120.200 -0.507 0.000 2.209 81 E HA -0.165 4.650 4.350 0.775 0.000 0.196 81 E C 0.192 176.731 176.600 -0.101 0.000 0.993 81 E CA 1.426 57.666 56.400 -0.267 0.000 0.819 81 E CB 0.151 29.674 29.700 -0.294 0.000 0.745 81 E HN 0.495 nan 8.360 nan 0.000 0.477 82 N N -0.481 118.293 118.700 0.123 0.000 2.275 82 N HA 0.114 5.319 4.740 0.775 0.000 0.236 82 N C -1.417 174.090 175.510 -0.004 0.000 1.154 82 N CA -0.211 52.861 53.050 0.036 0.000 0.866 82 N CB 1.448 39.937 38.487 0.003 0.000 1.093 82 N HN -0.166 nan 8.380 nan 0.000 0.515 83 V N 0.960 120.876 119.914 0.003 0.000 2.760 83 V HA 0.316 4.901 4.120 0.775 0.000 0.309 83 V C -0.011 176.077 176.094 -0.010 0.000 1.077 83 V CA -1.166 61.119 62.300 -0.025 0.000 0.910 83 V CB 2.204 34.004 31.823 -0.039 0.000 1.008 83 V HN 0.043 nan 8.190 nan 0.000 0.424 84 I N 3.353 123.922 120.570 -0.003 0.000 2.948 84 I HA 0.404 5.039 4.170 0.775 0.000 0.303 84 I C 0.838 176.967 176.117 0.020 0.000 1.224 84 I CA 1.387 62.691 61.300 0.007 0.000 1.442 84 I CB 0.431 38.419 38.000 -0.020 0.000 1.328 84 I HN 0.814 nan 8.210 nan 0.000 0.578 85 G N 6.798 115.628 108.800 0.051 0.000 2.600 85 G HA2 0.522 4.947 3.960 0.775 0.000 0.303 85 G HA3 0.522 4.947 3.960 0.775 0.000 0.303 85 G C -1.425 173.500 174.900 0.042 0.000 1.253 85 G CA -0.872 44.262 45.100 0.057 0.000 0.974 85 G HN 0.623 nan 8.290 nan 0.000 0.483 86 L N 1.573 122.839 121.223 0.072 0.000 2.255 86 L HA 0.215 5.020 4.340 0.775 0.000 0.289 86 L C 0.660 177.623 176.870 0.155 0.000 1.046 86 L CA -0.768 54.101 54.840 0.049 0.000 0.816 86 L CB 1.494 43.584 42.059 0.052 0.000 1.197 86 L HN 0.380 nan 8.230 nan 0.000 0.427 87 L N 2.659 123.908 121.223 0.043 0.000 2.179 87 L HA 0.168 4.973 4.340 0.775 0.000 0.208 87 L C 0.419 177.439 176.870 0.250 0.000 1.096 87 L CA 1.279 56.177 54.840 0.097 0.000 0.779 87 L CB -0.422 41.594 42.059 -0.071 0.000 0.922 87 L HN 0.592 nan 8.230 nan 0.000 0.443 88 D N -2.723 117.679 120.400 0.002 0.000 2.648 88 D HA 0.403 5.508 4.640 0.775 0.000 0.244 88 D C -1.565 174.444 176.300 -0.485 0.000 1.244 88 D CA -0.249 53.683 54.000 -0.114 0.000 0.772 88 D CB 2.187 43.139 40.800 0.253 0.000 1.379 88 D HN -0.293 nan 8.370 nan 0.000 0.428 89 V N 3.009 122.574 119.914 -0.582 0.000 2.808 89 V HA 0.896 5.481 4.120 0.775 0.000 0.308 89 V C -1.657 174.417 176.094 -0.032 0.000 1.099 89 V CA -0.487 61.579 62.300 -0.390 0.000 0.920 89 V CB 1.218 32.740 31.823 -0.501 0.000 1.014 89 V HN 0.528 nan 8.190 nan 0.000 0.425 90 F N 2.603 122.593 119.950 0.067 0.000 2.662 90 F HA 0.910 5.903 4.527 0.776 0.000 0.312 90 F C -0.712 175.292 175.800 0.341 0.000 1.113 90 F CA -0.647 57.471 58.000 0.197 0.000 0.951 90 F CB 1.792 40.928 39.000 0.226 0.000 1.344 90 F HN 0.564 nan 8.300 nan 0.000 0.462 91 T N 1.254 116.172 114.554 0.608 0.000 2.912 91 T HA 0.496 5.311 4.350 0.775 0.000 0.299 91 T C -2.324 172.591 174.700 0.358 0.000 1.052 91 T CA -1.967 60.474 62.100 0.568 0.000 0.996 91 T CB 1.918 71.158 68.868 0.620 0.000 1.070 91 T HN 0.557 nan 8.240 nan 0.000 0.465 92 P HA 0.178 nan 4.420 nan 0.000 0.234 92 P C 0.319 177.435 177.300 -0.306 0.000 1.167 92 P CA 0.066 62.751 63.100 -0.692 0.000 0.763 92 P CB -0.195 31.223 31.700 -0.470 0.000 0.835 93 A N 0.865 123.708 122.820 0.038 0.000 2.462 93 A HA 0.148 4.933 4.320 0.775 0.000 0.243 93 A C 1.193 178.837 177.584 0.099 0.000 1.076 93 A CA -0.224 51.878 52.037 0.109 0.000 0.773 93 A CB 0.116 19.290 19.000 0.289 0.000 1.010 93 A HN 0.072 nan 8.150 nan 0.000 0.493 94 R N 0.823 121.358 120.500 0.059 0.000 2.290 94 R HA 0.157 4.962 4.340 0.775 0.000 0.197 94 R C 0.219 176.577 176.300 0.097 0.000 0.913 94 R CA 0.849 56.990 56.100 0.070 0.000 1.040 94 R CB 0.104 30.422 30.300 0.031 0.000 0.992 94 R HN 0.793 nan 8.270 nan 0.000 0.500 95 S N -1.265 114.465 115.700 0.050 0.000 2.625 95 S HA 0.180 5.115 4.470 0.775 0.000 0.271 95 S C 0.283 174.645 174.600 -0.395 0.000 1.161 95 S CA -0.939 57.222 58.200 -0.066 0.000 0.820 95 S CB 1.238 64.400 63.200 -0.063 0.000 1.137 95 S HN -0.025 nan 8.310 nan 0.000 0.470 96 L N 1.658 122.436 121.223 -0.741 0.000 2.042 96 L HA -0.056 4.749 4.340 0.775 0.000 0.210 96 L C 2.524 179.193 176.870 -0.336 0.000 1.076 96 L CA 2.348 56.663 54.840 -0.876 0.000 0.749 96 L CB -1.175 40.502 42.059 -0.637 0.000 0.893 96 L HN 0.858 nan 8.230 nan 0.000 0.432 97 E N 0.519 120.593 120.200 -0.210 0.000 2.160 97 E HA -0.271 4.544 4.350 0.775 0.000 0.195 97 E C 1.655 178.211 176.600 -0.074 0.000 0.991 97 E CA 1.666 57.995 56.400 -0.118 0.000 0.810 97 E CB -0.627 29.023 29.700 -0.085 0.000 0.742 97 E HN 0.885 nan 8.360 nan 0.000 0.466 98 E N -0.030 120.141 120.200 -0.050 0.000 2.481 98 E HA 0.028 4.843 4.350 0.775 0.000 0.198 98 E C -0.038 176.602 176.600 0.066 0.000 1.027 98 E CA -0.616 55.783 56.400 -0.002 0.000 0.900 98 E CB -0.341 29.362 29.700 0.004 0.000 0.993 98 E HN 0.004 nan 8.360 nan 0.000 0.482 99 F N 2.923 122.789 119.950 -0.141 0.000 2.506 99 F HA 0.125 5.115 4.527 0.773 0.000 0.369 99 F C 0.503 176.287 175.800 -0.027 0.000 1.114 99 F CA -0.014 57.940 58.000 -0.077 0.000 1.121 99 F CB 0.114 38.984 39.000 -0.216 0.000 1.104 99 F HN -0.014 nan 8.300 nan 0.000 0.564 100 N N 2.801 121.412 118.700 -0.149 0.000 2.118 100 N HA 0.052 5.257 4.740 0.775 0.000 0.226 100 N C -1.105 174.348 175.510 -0.096 0.000 1.305 100 N CA -0.090 52.890 53.050 -0.116 0.000 0.890 100 N CB 0.393 38.862 38.487 -0.029 0.000 1.118 100 N HN 0.490 nan 8.380 nan 0.000 0.511 101 D N 0.702 121.034 120.400 -0.113 0.000 2.732 101 D HA 0.345 5.450 4.640 0.775 0.000 0.229 101 D C -1.054 175.229 176.300 -0.028 0.000 1.152 101 D CA -0.285 53.636 54.000 -0.130 0.000 0.854 101 D CB 3.336 44.105 40.800 -0.053 0.000 1.590 101 D HN -0.233 nan 8.370 nan 0.000 0.468 102 V N 2.172 121.931 119.914 -0.258 0.000 2.623 102 V HA 0.382 4.967 4.120 0.775 0.000 0.304 102 V C -1.329 174.471 176.094 -0.490 0.000 1.054 102 V CA -0.712 61.499 62.300 -0.148 0.000 0.882 102 V CB 1.512 33.278 31.823 -0.094 0.000 1.002 102 V HN 0.425 nan 8.190 nan 0.000 0.424 103 Y N 4.381 124.387 120.300 -0.489 0.000 2.409 103 Y HA 0.724 5.738 4.550 0.773 0.000 0.343 103 Y C -0.132 175.366 175.900 -0.670 0.000 0.973 103 Y CA -0.821 56.858 58.100 -0.701 0.000 1.064 103 Y CB 1.919 39.610 38.460 -1.282 0.000 1.207 103 Y HN 0.425 nan 8.280 nan 0.000 0.452 104 L N 4.046 125.082 121.223 -0.311 0.000 2.322 104 L HA 0.730 5.535 4.340 0.775 0.000 0.281 104 L C -0.965 175.783 176.870 -0.204 0.000 1.014 104 L CA -1.138 53.541 54.840 -0.268 0.000 0.815 104 L CB 1.591 43.516 42.059 -0.223 0.000 1.247 104 L HN 0.303 nan 8.230 nan 0.000 0.421 105 V N 1.329 121.124 119.914 -0.197 0.000 2.459 105 V HA 0.681 5.266 4.120 0.775 0.000 0.295 105 V C 0.214 176.231 176.094 -0.128 0.000 1.029 105 V CA -0.400 61.807 62.300 -0.155 0.000 0.874 105 V CB 1.712 33.439 31.823 -0.161 0.000 0.985 105 V HN 0.937 nan 8.190 nan 0.000 0.438 106 T N 0.294 114.780 114.554 -0.113 0.000 2.865 106 T HA 0.576 5.391 4.350 0.775 0.000 0.294 106 T C -0.484 174.160 174.700 -0.093 0.000 1.119 106 T CA -0.843 61.198 62.100 -0.099 0.000 1.007 106 T CB 1.148 69.978 68.868 -0.062 0.000 1.225 106 T HN 0.602 nan 8.240 nan 0.000 0.515 107 H N 0.051 119.114 119.070 -0.010 0.000 2.928 107 H HA 0.369 5.388 4.556 0.773 0.000 0.338 107 H C -0.061 175.263 175.328 -0.006 0.000 1.047 107 H CA -0.229 55.816 56.048 -0.004 0.000 1.435 107 H CB 0.370 30.129 29.762 -0.006 0.000 1.428 107 H HN 0.424 nan 8.280 nan 0.000 0.590 108 L N 4.304 125.607 121.223 0.133 0.000 2.313 108 L HA 0.145 4.950 4.340 0.775 0.000 0.282 108 L C -0.655 176.265 176.870 0.083 0.000 1.092 108 L CA 0.037 54.929 54.840 0.086 0.000 0.831 108 L CB 0.128 42.231 42.059 0.074 0.000 1.159 108 L HN 0.581 nan 8.230 nan 0.000 0.442 109 M N 3.142 122.779 119.600 0.062 0.000 2.471 109 M HA 0.337 5.282 4.480 0.775 0.000 0.309 109 M C 1.386 177.711 176.300 0.042 0.000 1.186 109 M CA -0.122 55.202 55.300 0.040 0.000 1.008 109 M CB 0.859 33.474 32.600 0.026 0.000 1.551 109 M HN 0.676 nan 8.290 nan 0.000 0.477 110 G N 0.761 109.579 108.800 0.029 0.000 2.421 110 G HA2 0.235 4.660 3.960 0.775 0.000 0.216 110 G HA3 0.235 4.660 3.960 0.775 0.000 0.216 110 G C 0.391 175.310 174.900 0.032 0.000 1.171 110 G CA 1.072 46.190 45.100 0.030 0.000 0.775 110 G HN 0.860 nan 8.290 nan 0.000 0.543 111 A N -0.716 122.121 122.820 0.028 0.000 2.506 111 A HA 0.592 5.377 4.320 0.775 0.000 0.305 111 A C -1.718 175.883 177.584 0.028 0.000 1.166 111 A CA 0.091 52.145 52.037 0.029 0.000 0.638 111 A CB 0.552 19.563 19.000 0.019 0.000 1.336 111 A HN 0.330 nan 8.150 nan 0.000 0.493 112 D N -1.560 118.852 120.400 0.021 0.000 2.449 112 D HA 0.514 5.619 4.640 0.775 0.000 0.250 112 D C 0.456 176.751 176.300 -0.008 0.000 1.050 112 D CA -0.606 53.401 54.000 0.011 0.000 1.024 112 D CB 0.689 41.499 40.800 0.016 0.000 1.218 112 D HN 0.275 nan 8.370 nan 0.000 0.566 113 L N 0.549 121.758 121.223 -0.024 0.000 2.291 113 L HA 0.053 4.858 4.340 0.775 0.000 0.214 113 L C 1.612 178.474 176.870 -0.013 0.000 1.120 113 L CA 1.258 56.081 54.840 -0.028 0.000 0.799 113 L CB -1.217 40.812 42.059 -0.051 0.000 0.925 113 L HN 0.646 nan 8.230 nan 0.000 0.446 114 N N -0.410 118.279 118.700 -0.019 0.000 2.244 114 N HA -0.159 5.046 4.740 0.775 0.000 0.183 114 N C 0.713 176.232 175.510 0.015 0.000 1.016 114 N CA 0.841 53.893 53.050 0.002 0.000 0.866 114 N CB 0.128 38.606 38.487 -0.014 0.000 0.980 114 N HN 0.381 nan 8.380 nan 0.000 0.430 115 N N 0.951 119.654 118.700 0.005 0.000 2.313 115 N HA 0.063 5.268 4.740 0.775 0.000 0.207 115 N C 1.158 176.679 175.510 0.018 0.000 1.141 115 N CA 0.048 53.105 53.050 0.012 0.000 0.830 115 N CB 0.535 39.026 38.487 0.005 0.000 1.008 115 N HN 0.595 nan 8.380 nan 0.000 0.481 116 I N -4.203 116.379 120.570 0.021 0.000 4.033 116 I HA 0.232 4.867 4.170 0.775 0.000 0.296 116 I C 0.550 176.691 176.117 0.039 0.000 1.210 116 I CA 0.110 61.428 61.300 0.029 0.000 1.341 116 I CB 0.307 38.322 38.000 0.025 0.000 1.369 116 I HN -0.259 nan 8.210 nan 0.000 0.453 117 V N 3.778 123.716 119.914 0.039 0.000 2.008 117 V HA 0.469 5.054 4.120 0.775 0.000 0.262 117 V C 0.455 176.581 176.094 0.053 0.000 1.580 117 V CA 0.624 62.953 62.300 0.049 0.000 1.515 117 V CB -1.038 30.817 31.823 0.053 0.000 1.474 117 V HN 0.484 nan 8.190 nan 0.000 0.504 122 L N 1.859 123.129 121.223 0.078 0.000 2.334 122 L HA 0.716 5.521 4.340 0.775 0.000 0.272 122 L C 1.326 178.243 176.870 0.078 0.000 1.020 122 L CA -1.006 53.899 54.840 0.109 0.000 0.812 122 L CB 2.142 44.296 42.059 0.159 0.000 1.264 122 L HN 1.050 nan 8.230 nan 0.000 0.439 123 T N -3.375 111.200 114.554 0.035 0.000 2.860 123 T HA 0.003 4.818 4.350 0.775 0.000 0.299 123 T C 0.668 175.410 174.700 0.070 0.000 1.045 123 T CA -0.368 61.729 62.100 -0.005 0.000 1.071 123 T CB 1.167 69.954 68.868 -0.135 0.000 0.985 123 T HN 0.700 nan 8.240 nan 0.000 0.537 124 D N 0.119 120.563 120.400 0.074 0.000 2.144 124 D HA -0.150 4.955 4.640 0.775 0.000 0.199 124 D C 1.660 178.044 176.300 0.140 0.000 0.984 124 D CA 1.489 55.571 54.000 0.135 0.000 0.834 124 D CB -0.268 40.609 40.800 0.129 0.000 0.955 124 D HN 0.811 nan 8.370 nan 0.000 0.465 125 D N -1.389 119.069 120.400 0.097 0.000 2.144 125 D HA -0.163 4.942 4.640 0.775 0.000 0.200 125 D C 1.753 178.235 176.300 0.304 0.000 0.978 125 D CA 1.267 55.361 54.000 0.156 0.000 0.833 125 D CB -0.147 40.716 40.800 0.104 0.000 0.961 125 D HN 0.458 nan 8.370 nan 0.000 0.470 126 H N -1.088 118.065 119.070 0.139 0.000 2.357 126 H HA -0.051 4.971 4.556 0.776 0.000 0.301 126 H C 2.172 177.593 175.328 0.154 0.000 1.082 126 H CA 0.951 57.092 56.048 0.155 0.000 1.342 126 H CB 0.383 30.213 29.762 0.114 0.000 1.389 126 H HN 0.056 nan 8.280 nan 0.000 0.511 127 V N 1.105 121.189 119.914 0.283 0.000 2.295 127 V HA -0.284 4.301 4.120 0.775 0.000 0.246 127 V C 2.232 178.495 176.094 0.281 0.000 1.049 127 V CA 1.734 64.183 62.300 0.248 0.000 1.024 127 V CB -0.538 31.437 31.823 0.254 0.000 0.648 127 V HN 0.455 nan 8.190 nan 0.000 0.447 128 Q N -1.123 118.802 119.800 0.209 0.000 2.077 128 Q HA -0.251 4.554 4.340 0.775 0.000 0.206 128 Q C 2.184 178.373 176.000 0.314 0.000 0.989 128 Q CA 2.281 58.158 55.803 0.123 0.000 0.853 128 Q CB -0.304 28.422 28.738 -0.019 0.000 0.907 128 Q HN 0.635 nan 8.270 nan 0.000 0.418 129 F N 0.764 120.659 119.950 -0.091 0.000 2.163 129 F HA -0.087 4.906 4.527 0.777 0.000 0.297 129 F C 1.707 177.414 175.800 -0.156 0.000 1.094 129 F CA 1.033 58.758 58.000 -0.459 0.000 1.290 129 F CB -0.174 38.510 39.000 -0.528 0.000 1.017 129 F HN -0.036 nan 8.300 nan 0.000 0.483 130 L N -0.395 120.756 121.223 -0.119 0.000 2.027 130 L HA -0.224 4.581 4.340 0.775 0.000 0.206 130 L C 2.423 179.216 176.870 -0.127 0.000 1.074 130 L CA 0.695 55.411 54.840 -0.206 0.000 0.745 130 L CB -0.700 41.308 42.059 -0.085 0.000 0.898 130 L HN 0.064 nan 8.230 nan 0.000 0.433 131 I N -0.859 119.743 120.570 0.053 0.000 2.286 131 I HA -0.311 4.324 4.170 0.775 0.000 0.248 131 I C 2.506 178.562 176.117 -0.101 0.000 1.115 131 I CA 1.540 62.894 61.300 0.091 0.000 1.392 131 I CB -1.229 36.973 38.000 0.338 0.000 1.065 131 I HN 0.267 nan 8.210 nan 0.000 0.418 132 Y N 2.269 122.410 120.300 -0.264 0.000 2.097 132 Y HA -0.294 4.722 4.550 0.778 0.000 0.282 132 Y C 2.760 178.412 175.900 -0.413 0.000 1.152 132 Y CA 1.997 59.720 58.100 -0.628 0.000 1.136 132 Y CB -0.436 37.806 38.460 -0.363 0.000 0.975 132 Y HN 0.214 nan 8.280 nan 0.000 0.498 133 Q N -0.039 119.493 119.800 -0.447 0.000 2.084 133 Q HA -0.180 4.625 4.340 0.775 0.000 0.202 133 Q C 2.350 178.124 176.000 -0.377 0.000 0.978 133 Q CA 2.081 57.611 55.803 -0.456 0.000 0.844 133 Q CB -0.237 28.225 28.738 -0.461 0.000 0.898 133 Q HN 0.585 nan 8.270 nan 0.000 0.426 134 I N 0.601 120.982 120.570 -0.314 0.000 2.127 134 I HA -0.330 4.305 4.170 0.775 0.000 0.241 134 I C 2.153 178.099 176.117 -0.285 0.000 1.075 134 I CA 1.270 62.419 61.300 -0.251 0.000 1.334 134 I CB -0.323 37.567 38.000 -0.184 0.000 1.040 134 I HN 0.206 nan 8.210 nan 0.000 0.405 135 L N 0.091 121.109 121.223 -0.341 0.000 2.131 135 L HA -0.207 4.598 4.340 0.775 0.000 0.210 135 L C 2.743 179.393 176.870 -0.368 0.000 1.092 135 L CA 1.241 55.879 54.840 -0.336 0.000 0.759 135 L CB -0.569 41.270 42.059 -0.367 0.000 0.903 135 L HN 0.223 nan 8.230 nan 0.000 0.435 136 R N 0.264 120.471 120.500 -0.489 0.000 2.066 136 R HA -0.112 4.693 4.340 0.775 0.000 0.232 136 R C 2.319 178.448 176.300 -0.284 0.000 1.131 136 R CA 1.410 57.287 56.100 -0.372 0.000 0.955 136 R CB -0.495 29.525 30.300 -0.466 0.000 0.851 136 R HN 0.337 nan 8.270 nan 0.000 0.432 137 G N 0.896 109.508 108.800 -0.313 0.000 2.422 137 G HA2 -0.226 4.199 3.960 0.775 0.000 0.218 137 G HA3 -0.226 4.199 3.960 0.775 0.000 0.218 137 G C 1.436 176.127 174.900 -0.348 0.000 1.146 137 G CA 0.614 45.448 45.100 -0.444 0.000 0.769 137 G HN 0.238 nan 8.290 nan 0.000 0.547 138 L N 0.072 121.099 121.223 -0.327 0.000 2.093 138 L HA -0.016 4.789 4.340 0.775 0.000 0.208 138 L C 2.812 179.411 176.870 -0.452 0.000 1.085 138 L CA 1.363 55.927 54.840 -0.461 0.000 0.755 138 L CB -0.308 41.462 42.059 -0.482 0.000 0.904 138 L HN 0.248 nan 8.230 nan 0.000 0.435 139 K N -0.173 120.077 120.400 -0.250 0.000 2.044 139 K HA -0.294 4.491 4.320 0.775 0.000 0.210 139 K C 2.278 178.838 176.600 -0.066 0.000 1.049 139 K CA 2.002 58.229 56.287 -0.101 0.000 0.927 139 K CB -0.345 32.130 32.500 -0.042 0.000 0.713 139 K HN 0.183 nan 8.250 nan 0.000 0.443 140 Y N 1.274 121.418 120.300 -0.260 0.000 2.114 140 Y HA -0.195 4.819 4.550 0.773 0.000 0.284 140 Y C 1.934 177.752 175.900 -0.137 0.000 1.143 140 Y CA 1.903 59.868 58.100 -0.226 0.000 1.135 140 Y CB -0.204 37.932 38.460 -0.539 0.000 0.980 140 Y HN 0.016 nan 8.280 nan 0.000 0.499 141 I N -0.315 120.202 120.570 -0.089 0.000 2.163 141 I HA -0.399 4.236 4.170 0.775 0.000 0.243 141 I C 2.249 178.358 176.117 -0.012 0.000 1.085 141 I CA 2.029 63.282 61.300 -0.078 0.000 1.347 141 I CB -0.628 37.353 38.000 -0.033 0.000 1.044 141 I HN 0.375 nan 8.210 nan 0.000 0.408 142 H N -0.221 118.817 119.070 -0.054 0.000 2.423 142 H HA -0.119 4.899 4.556 0.771 0.000 0.297 142 H C 2.471 177.771 175.328 -0.047 0.000 1.075 142 H CA 1.151 57.180 56.048 -0.031 0.000 1.342 142 H CB 0.055 29.812 29.762 -0.008 0.000 1.395 142 H HN 0.392 nan 8.280 nan 0.000 0.530 143 S N 0.519 116.243 115.700 0.039 0.000 2.474 143 S HA -0.027 4.908 4.470 0.775 0.000 0.235 143 S C 1.985 176.567 174.600 -0.031 0.000 0.997 143 S CA 0.596 58.792 58.200 -0.008 0.000 0.949 143 S CB 0.070 63.245 63.200 -0.042 0.000 0.766 143 S HN 0.408 nan 8.310 nan 0.000 0.517 144 A N 1.140 123.923 122.820 -0.062 0.000 2.307 144 A HA 0.269 5.054 4.320 0.775 0.000 0.218 144 A C 0.403 178.006 177.584 0.032 0.000 1.228 144 A CA 0.223 52.247 52.037 -0.023 0.000 0.857 144 A CB -0.305 18.650 19.000 -0.075 0.000 0.897 144 A HN 0.404 nan 8.150 nan 0.000 0.495 145 D N -0.876 119.543 120.400 0.033 0.000 2.800 145 D HA -0.153 4.952 4.640 0.775 0.000 0.232 145 D C -0.322 176.009 176.300 0.052 0.000 1.137 145 D CA 1.001 55.022 54.000 0.034 0.000 0.718 145 D CB -1.565 39.248 40.800 0.022 0.000 1.084 145 D HN 0.545 nan 8.370 nan 0.000 0.432 146 I N 0.675 121.286 120.570 0.068 0.000 2.412 146 I HA 0.391 5.026 4.170 0.775 0.000 0.296 146 I C 0.723 176.924 176.117 0.141 0.000 0.987 146 I CA -0.766 60.575 61.300 0.069 0.000 1.180 146 I CB 1.604 39.602 38.000 -0.003 0.000 1.340 146 I HN -0.139 nan 8.210 nan 0.000 0.455 147 I N 4.811 125.451 120.570 0.117 0.000 2.404 147 I HA 0.213 4.848 4.170 0.775 0.000 0.293 147 I C 0.835 177.064 176.117 0.187 0.000 0.992 147 I CA -0.457 60.949 61.300 0.177 0.000 1.149 147 I CB 1.779 39.864 38.000 0.140 0.000 1.315 147 I HN 0.665 nan 8.210 nan 0.000 0.446 148 H N 6.076 125.244 119.070 0.162 0.000 2.276 148 H HA -0.028 4.994 4.556 0.776 0.000 0.301 148 H C 1.025 176.413 175.328 0.099 0.000 1.073 148 H CA 2.385 58.494 56.048 0.101 0.000 1.311 148 H CB 0.278 30.086 29.762 0.076 0.000 1.379 148 H HN 0.607 nan 8.280 nan 0.000 0.494 149 R N -1.987 118.712 120.500 0.332 0.000 3.590 149 R HA -0.173 4.632 4.340 0.775 0.000 0.463 149 R C -0.375 176.060 176.300 0.226 0.000 0.657 149 R CA 1.190 57.420 56.100 0.216 0.000 1.512 149 R CB -1.645 28.762 30.300 0.177 0.000 2.154 149 R HN 0.402 nan 8.270 nan 0.000 0.409 150 D N 0.577 121.244 120.400 0.445 0.000 2.908 150 D HA 0.275 5.380 4.640 0.775 0.000 0.361 150 D C -0.576 175.830 176.300 0.176 0.000 1.416 150 D CA -0.159 54.024 54.000 0.305 0.000 0.796 150 D CB 0.366 41.309 40.800 0.238 0.000 1.185 150 D HN 0.099 nan 8.370 nan 0.000 0.451 151 L N 1.865 123.065 121.223 -0.039 0.000 2.410 151 L HA 0.246 5.051 4.340 0.775 0.000 0.273 151 L C 0.430 177.184 176.870 -0.192 0.000 1.144 151 L CA 0.507 55.155 54.840 -0.321 0.000 0.863 151 L CB 0.376 42.265 42.059 -0.283 0.000 1.140 151 L HN 0.130 nan 8.230 nan 0.000 0.463 152 K N 2.439 122.656 120.400 -0.304 0.000 2.607 152 K HA 0.390 5.175 4.320 0.775 0.000 0.287 152 K C -2.797 173.552 176.600 -0.419 0.000 0.996 152 K CA -1.500 54.443 56.287 -0.573 0.000 0.876 152 K CB 1.251 33.472 32.500 -0.465 0.000 1.496 152 K HN -0.063 nan 8.250 nan 0.000 0.415 153 P HA -0.237 nan 4.420 nan 0.000 0.217 153 P C 1.155 178.375 177.300 -0.132 0.000 1.148 153 P CA 1.910 64.874 63.100 -0.225 0.000 0.828 153 P CB 0.074 31.685 31.700 -0.149 0.000 0.783 154 S N -1.949 113.675 115.700 -0.126 0.000 2.515 154 S HA -0.050 4.885 4.470 0.775 0.000 0.231 154 S C 1.421 176.027 174.600 0.010 0.000 0.987 154 S CA 0.781 58.934 58.200 -0.079 0.000 0.936 154 S CB -1.303 61.819 63.200 -0.129 0.000 0.766 154 S HN 0.234 nan 8.310 nan 0.000 0.528 155 N N 0.545 119.247 118.700 0.004 0.000 2.314 155 N HA 0.332 5.537 4.740 0.775 0.000 0.200 155 N C -0.944 174.584 175.510 0.030 0.000 1.135 155 N CA -0.072 53.033 53.050 0.091 0.000 0.835 155 N CB 0.157 38.700 38.487 0.092 0.000 0.989 155 N HN 0.373 nan 8.380 nan 0.000 0.478 156 L N 0.925 122.140 121.223 -0.012 0.000 2.325 156 L HA 0.651 5.456 4.340 0.775 0.000 0.281 156 L C -0.562 176.303 176.870 -0.009 0.000 1.004 156 L CA -0.871 53.945 54.840 -0.040 0.000 0.823 156 L CB 1.789 43.794 42.059 -0.089 0.000 1.236 156 L HN -0.105 nan 8.230 nan 0.000 0.415 157 A N 3.867 126.683 122.820 -0.006 0.000 2.318 157 A HA 0.883 5.668 4.320 0.775 0.000 0.324 157 A C -0.726 176.842 177.584 -0.027 0.000 1.170 157 A CA -0.503 51.540 52.037 0.010 0.000 0.810 157 A CB 1.456 20.473 19.000 0.029 0.000 1.198 157 A HN 0.416 nan 8.150 nan 0.000 0.484 158 V N 2.921 122.821 119.914 -0.023 0.000 2.841 158 V HA 0.327 4.912 4.120 0.775 0.000 0.310 158 V C -0.034 176.046 176.094 -0.024 0.000 1.090 158 V CA -0.902 61.371 62.300 -0.045 0.000 0.930 158 V CB 1.956 33.743 31.823 -0.060 0.000 1.014 158 V HN 1.051 nan 8.190 nan 0.000 0.425 159 N N 1.396 120.080 118.700 -0.028 0.000 2.447 159 N HA 0.293 5.498 4.740 0.775 0.000 0.271 159 N C 0.681 176.188 175.510 -0.006 0.000 1.226 159 N CA -0.676 52.368 53.050 -0.010 0.000 0.980 159 N CB 1.306 39.786 38.487 -0.011 0.000 1.206 159 N HN 0.715 nan 8.380 nan 0.000 0.558 160 E N 0.192 120.397 120.200 0.008 0.000 2.208 160 E HA -0.143 4.672 4.350 0.775 0.000 0.193 160 E C 0.213 176.824 176.600 0.017 0.000 0.988 160 E CA 0.697 57.105 56.400 0.013 0.000 0.828 160 E CB 0.035 29.748 29.700 0.022 0.000 0.763 160 E HN 0.490 nan 8.360 nan 0.000 0.478 161 D N 0.070 120.485 120.400 0.024 0.000 2.354 161 D HA -0.120 4.985 4.640 0.775 0.000 0.216 161 D C 0.624 176.976 176.300 0.087 0.000 0.970 161 D CA 0.631 54.660 54.000 0.047 0.000 0.905 161 D CB -0.028 40.801 40.800 0.048 0.000 0.903 161 D HN 0.204 nan 8.370 nan 0.000 0.508 162 C N 0.500 119.821 119.300 0.035 0.000 4.400 162 C HA -0.171 4.754 4.460 0.775 0.000 0.275 162 C C 0.491 175.473 174.990 -0.013 0.000 1.391 162 C CA -0.203 58.826 59.018 0.018 0.000 1.816 162 C CB -2.521 25.283 27.740 0.107 0.000 1.404 162 C HN 0.398 nan 8.230 nan 0.000 0.754 163 E N -0.111 120.089 120.200 -0.000 0.000 2.373 163 E HA 0.507 5.322 4.350 0.775 0.000 0.267 163 E C -0.075 176.437 176.600 -0.146 0.000 1.032 163 E CA 0.100 56.450 56.400 -0.083 0.000 0.889 163 E CB 0.804 30.484 29.700 -0.033 0.000 0.984 163 E HN 0.573 nan 8.360 nan 0.000 0.425 164 L N 2.373 123.471 121.223 -0.208 0.000 2.370 164 L HA 0.533 5.338 4.340 0.775 0.000 0.266 164 L C -1.398 175.388 176.870 -0.140 0.000 1.002 164 L CA -0.601 54.132 54.840 -0.180 0.000 0.818 164 L CB 1.287 43.201 42.059 -0.242 0.000 1.325 164 L HN 0.401 nan 8.230 nan 0.000 0.418 165 K N 5.120 125.461 120.400 -0.098 0.000 2.468 165 K HA 0.518 5.303 4.320 0.775 0.000 0.252 165 K C -1.292 175.275 176.600 -0.056 0.000 0.932 165 K CA -0.623 55.621 56.287 -0.071 0.000 0.794 165 K CB 2.533 35.005 32.500 -0.045 0.000 1.241 165 K HN 0.509 nan 8.250 nan 0.000 0.428 166 I N 5.063 125.601 120.570 -0.053 0.000 2.471 166 I HA 0.128 4.763 4.170 0.775 0.000 0.286 166 I C -0.121 176.014 176.117 0.029 0.000 1.079 166 I CA -0.345 60.940 61.300 -0.025 0.000 1.398 166 I CB 0.086 38.067 38.000 -0.033 0.000 1.403 166 I HN 0.404 nan 8.210 nan 0.000 0.530 167 L N 3.828 125.094 121.223 0.073 0.000 2.223 167 L HA 0.802 5.607 4.340 0.775 0.000 0.243 167 L C -1.042 175.934 176.870 0.177 0.000 1.105 167 L CA -0.753 54.127 54.840 0.067 0.000 0.943 167 L CB 1.039 43.083 42.059 -0.026 0.000 1.542 167 L HN 0.299 nan 8.230 nan 0.000 0.437 168 D N -1.233 119.195 120.400 0.047 0.000 2.375 168 D HA 0.316 5.421 4.640 0.775 0.000 0.241 168 D C -0.118 176.189 176.300 0.012 0.000 1.361 168 D CA -0.363 53.681 54.000 0.073 0.000 0.995 168 D CB 0.770 41.499 40.800 -0.120 0.000 1.312 168 D HN 0.467 nan 8.370 nan 0.000 0.576 169 F N 2.552 122.505 119.950 0.004 0.000 2.269 169 F HA 0.145 5.139 4.527 0.779 0.000 0.301 169 F C 1.913 177.691 175.800 -0.036 0.000 1.082 169 F CA 1.866 59.856 58.000 -0.018 0.000 1.360 169 F CB 0.000 38.993 39.000 -0.011 0.000 1.041 169 F HN 0.661 nan 8.300 nan 0.000 0.512 184 A N 4.385 126.594 122.820 -1.017 0.000 2.477 184 A HA 0.491 5.276 4.320 0.775 0.000 0.246 184 A C 1.341 178.689 177.584 -0.395 0.000 1.078 184 A CA 0.956 52.487 52.037 -0.845 0.000 0.770 184 A CB 0.747 18.965 19.000 -1.303 0.000 1.011 184 A HN 1.075 nan 8.150 nan 0.000 0.494 185 T N 1.519 115.983 114.554 -0.149 0.000 2.720 185 T HA -0.203 4.612 4.350 0.775 0.000 0.268 185 T C 2.082 176.837 174.700 0.092 0.000 1.037 185 T CA 2.076 64.204 62.100 0.046 0.000 1.144 185 T CB -0.313 68.575 68.868 0.033 0.000 0.864 185 T HN 0.860 nan 8.240 nan 0.000 0.444 186 R N -0.013 120.480 120.500 -0.011 0.000 2.139 186 R HA -0.156 4.649 4.340 0.775 0.000 0.243 186 R C 1.915 178.310 176.300 0.159 0.000 1.145 186 R CA 1.778 57.899 56.100 0.035 0.000 0.976 186 R CB -0.817 29.533 30.300 0.082 0.000 0.866 186 R HN 0.388 nan 8.270 nan 0.000 0.449 187 W N 0.381 121.662 121.300 -0.031 0.000 2.421 187 W HA -0.066 5.059 4.660 0.775 0.000 0.270 187 W C 0.924 177.217 176.519 -0.376 0.000 1.233 187 W CA 0.338 57.531 57.345 -0.254 0.000 1.226 187 W CB -0.590 28.574 29.460 -0.494 0.000 1.121 187 W HN 0.200 nan 8.180 nan 0.000 0.579 188 Y N -0.925 119.599 120.300 0.372 0.000 2.481 188 Y HA 0.265 5.280 4.550 0.776 0.000 0.247 188 Y C 1.169 177.273 175.900 0.341 0.000 1.151 188 Y CA -0.468 57.826 58.100 0.324 0.000 1.238 188 Y CB -0.149 38.433 38.460 0.204 0.000 1.179 188 Y HN -0.409 nan 8.280 nan 0.000 0.524 189 R N 1.374 122.062 120.500 0.314 0.000 2.390 189 R HA 0.535 5.340 4.340 0.775 0.000 0.291 189 R C 0.212 176.492 176.300 -0.033 0.000 1.070 189 R CA -0.337 55.838 56.100 0.124 0.000 1.014 189 R CB 0.906 31.181 30.300 -0.041 0.000 1.007 189 R HN 0.135 nan 8.270 nan 0.000 0.466 190 A N 4.954 127.649 122.820 -0.209 0.000 2.498 190 A HA 0.148 4.933 4.320 0.775 0.000 0.239 190 A C -1.256 175.909 177.584 -0.699 0.000 1.068 190 A CA -1.156 50.435 52.037 -0.743 0.000 0.766 190 A CB 0.054 18.797 19.000 -0.428 0.000 1.003 190 A HN 0.533 nan 8.150 nan 0.000 0.497 191 P HA -0.230 nan 4.420 nan 0.000 0.216 191 P C 1.105 178.200 177.300 -0.341 0.000 1.150 191 P CA 1.631 64.386 63.100 -0.575 0.000 0.837 191 P CB 0.019 31.341 31.700 -0.630 0.000 0.786 192 E N 0.684 120.650 120.200 -0.390 0.000 2.160 192 E HA -0.167 4.648 4.350 0.775 0.000 0.195 192 E C 2.101 178.659 176.600 -0.069 0.000 0.991 192 E CA 1.073 57.345 56.400 -0.214 0.000 0.810 192 E CB -1.258 28.075 29.700 -0.613 0.000 0.742 192 E HN 0.317 nan 8.360 nan 0.000 0.466 193 I N 0.517 120.928 120.570 -0.265 0.000 2.439 193 I HA -0.178 4.457 4.170 0.775 0.000 0.251 193 I C 2.686 178.726 176.117 -0.127 0.000 1.139 193 I CA 1.000 62.142 61.300 -0.262 0.000 1.438 193 I CB -0.201 37.559 38.000 -0.401 0.000 1.085 193 I HN 0.040 nan 8.210 nan 0.000 0.427 194 M N -0.110 119.388 119.600 -0.171 0.000 2.419 194 M HA -0.033 4.912 4.480 0.775 0.000 0.264 194 M C 1.517 177.833 176.300 0.026 0.000 1.082 194 M CA 1.045 56.262 55.300 -0.139 0.000 1.119 194 M CB 0.082 32.502 32.600 -0.299 0.000 1.398 194 M HN 0.184 nan 8.290 nan 0.000 0.453 195 L N 0.208 121.471 121.223 0.066 0.000 2.660 195 L HA 0.067 4.872 4.340 0.775 0.000 0.238 195 L C 0.461 177.401 176.870 0.117 0.000 1.161 195 L CA -0.158 54.755 54.840 0.121 0.000 0.937 195 L CB -1.240 40.964 42.059 0.241 0.000 1.122 195 L HN 0.417 nan 8.230 nan 0.000 0.435 196 N N 0.250 119.020 118.700 0.117 0.000 2.708 196 N HA -0.257 4.948 4.740 0.775 0.000 0.249 196 N C -0.022 175.587 175.510 0.165 0.000 1.097 196 N CA 0.249 53.368 53.050 0.114 0.000 0.710 196 N CB -0.836 37.683 38.487 0.053 0.000 1.032 196 N HN 0.413 nan 8.380 nan 0.000 0.551 197 W N 0.268 121.595 121.300 0.045 0.000 2.343 197 W HA -0.106 5.019 4.660 0.775 0.000 0.337 197 W C 1.734 178.309 176.519 0.093 0.000 1.320 197 W CA 0.369 57.763 57.345 0.080 0.000 1.290 197 W CB 0.088 29.613 29.460 0.108 0.000 1.206 197 W HN 0.357 nan 8.180 nan 0.000 0.565 198 M N 4.842 124.505 119.600 0.105 0.000 2.065 198 M HA -0.184 4.761 4.480 0.775 0.000 0.259 198 M C 0.728 176.932 176.300 -0.160 0.000 1.071 198 M CA 2.112 57.340 55.300 -0.119 0.000 1.109 198 M CB -0.610 31.780 32.600 -0.350 0.000 1.313 198 M HN 0.296 nan 8.290 nan 0.000 0.408 199 H N -1.543 117.665 119.070 0.231 0.000 2.567 199 H HA 0.519 5.539 4.556 0.774 0.000 0.345 199 H C -1.366 174.080 175.328 0.198 0.000 1.169 199 H CA -0.624 55.477 56.048 0.088 0.000 1.227 199 H CB 0.673 30.485 29.762 0.083 0.000 1.607 199 H HN 0.397 nan 8.280 nan 0.000 0.534 200 Y N -0.663 119.739 120.300 0.170 0.000 2.624 200 Y HA 0.284 5.299 4.550 0.775 0.000 0.334 200 Y C -0.903 174.995 175.900 -0.003 0.000 1.155 200 Y CA -1.307 56.806 58.100 0.021 0.000 1.046 200 Y CB 1.073 39.509 38.460 -0.039 0.000 1.316 200 Y HN 0.672 nan 8.280 nan 0.000 0.457 201 N N 0.490 119.278 118.700 0.146 0.000 2.671 201 N HA 0.146 5.351 4.740 0.775 0.000 0.303 201 N C 0.478 176.012 175.510 0.040 0.000 1.277 201 N CA -0.288 52.782 53.050 0.033 0.000 0.933 201 N CB 0.821 39.295 38.487 -0.022 0.000 1.190 201 N HN 1.009 nan 8.380 nan 0.000 0.600 202 Q N -1.244 118.490 119.800 -0.110 0.000 2.291 202 Q HA -0.084 4.721 4.340 0.775 0.000 0.205 202 Q C 0.642 176.510 176.000 -0.221 0.000 0.970 202 Q CA 1.774 57.385 55.803 -0.320 0.000 0.876 202 Q CB -0.826 27.435 28.738 -0.795 0.000 0.935 202 Q HN 0.771 nan 8.270 nan 0.000 0.455 203 T N -0.716 113.790 114.554 -0.080 0.000 3.163 203 T HA 0.028 4.843 4.350 0.775 0.000 0.260 203 T C 1.823 176.573 174.700 0.084 0.000 1.156 203 T CA 0.601 62.718 62.100 0.027 0.000 1.072 203 T CB -0.311 68.580 68.868 0.039 0.000 0.937 203 T HN 0.341 nan 8.240 nan 0.000 0.528 204 V N 0.011 119.959 119.914 0.058 0.000 2.469 204 V HA -0.173 4.412 4.120 0.775 0.000 0.251 204 V C 2.000 178.194 176.094 0.166 0.000 1.064 204 V CA 1.857 64.193 62.300 0.060 0.000 1.066 204 V CB -0.697 31.086 31.823 -0.067 0.000 0.667 204 V HN 0.236 nan 8.190 nan 0.000 0.461 205 D N 0.479 120.989 120.400 0.183 0.000 2.183 205 D HA -0.019 5.086 4.640 0.775 0.000 0.203 205 D C 2.189 178.607 176.300 0.196 0.000 0.969 205 D CA 1.253 55.385 54.000 0.219 0.000 0.842 205 D CB -0.084 40.916 40.800 0.333 0.000 0.957 205 D HN 0.424 nan 8.370 nan 0.000 0.484 206 I N 0.412 121.106 120.570 0.206 0.000 2.315 206 I HA -0.213 4.422 4.170 0.775 0.000 0.248 206 I C 2.362 178.575 176.117 0.161 0.000 1.117 206 I CA 0.650 62.044 61.300 0.157 0.000 1.404 206 I CB -0.999 37.087 38.000 0.142 0.000 1.071 206 I HN 0.273 nan 8.210 nan 0.000 0.419 207 W N 2.286 123.624 121.300 0.063 0.000 2.317 207 W HA -0.270 4.854 4.660 0.773 0.000 0.318 207 W C 2.589 179.180 176.519 0.121 0.000 1.227 207 W CA 2.130 59.524 57.345 0.082 0.000 1.269 207 W CB -0.387 29.101 29.460 0.046 0.000 1.155 207 W HN 0.113 nan 8.180 nan 0.000 0.484 208 S N 0.795 116.687 115.700 0.320 0.000 2.359 208 S HA -0.212 4.723 4.470 0.775 0.000 0.224 208 S C 1.839 176.505 174.600 0.109 0.000 1.035 208 S CA 1.894 60.246 58.200 0.253 0.000 1.018 208 S CB -0.910 62.417 63.200 0.212 0.000 0.876 208 S HN 0.153 nan 8.310 nan 0.000 0.448 209 V N 1.897 121.841 119.914 0.050 0.000 2.332 209 V HA -0.178 4.407 4.120 0.775 0.000 0.248 209 V C 2.662 178.738 176.094 -0.031 0.000 1.055 209 V CA 1.902 64.202 62.300 0.000 0.000 1.038 209 V CB -1.699 30.122 31.823 -0.002 0.000 0.651 209 V HN 0.588 nan 8.190 nan 0.000 0.450 210 G N -0.755 107.993 108.800 -0.088 0.000 2.491 210 G HA2 -0.317 4.108 3.960 0.775 0.000 0.218 210 G HA3 -0.317 4.108 3.960 0.775 0.000 0.218 210 G C 1.758 176.544 174.900 -0.190 0.000 1.180 210 G CA 1.506 46.493 45.100 -0.188 0.000 0.774 210 G HN 0.540 nan 8.290 nan 0.000 0.562 211 C N 0.305 119.511 119.300 -0.157 0.000 2.413 211 C HA -0.019 4.906 4.460 0.775 0.000 0.276 211 C C 2.871 177.926 174.990 0.107 0.000 1.236 211 C CA 0.693 59.697 59.018 -0.022 0.000 1.735 211 C CB -1.096 26.752 27.740 0.180 0.000 2.031 211 C HN 0.478 nan 8.230 nan 0.000 0.474 212 I N 0.374 121.032 120.570 0.146 0.000 2.202 212 I HA -0.276 4.359 4.170 0.775 0.000 0.242 212 I C 2.666 178.801 176.117 0.030 0.000 1.091 212 I CA 1.818 63.178 61.300 0.100 0.000 1.368 212 I CB -0.490 37.507 38.000 -0.007 0.000 1.058 212 I HN 0.365 nan 8.210 nan 0.000 0.410 213 M N 0.886 120.478 119.600 -0.013 0.000 2.106 213 M HA -0.255 4.690 4.480 0.775 0.000 0.259 213 M C 2.364 178.611 176.300 -0.089 0.000 1.068 213 M CA 2.333 57.613 55.300 -0.034 0.000 1.100 213 M CB -0.152 32.413 32.600 -0.057 0.000 1.351 213 M HN 0.260 nan 8.290 nan 0.000 0.404 214 A N -0.018 122.712 122.820 -0.150 0.000 1.877 214 A HA -0.247 4.538 4.320 0.775 0.000 0.216 214 A C 1.982 179.545 177.584 -0.035 0.000 1.186 214 A CA 2.047 53.972 52.037 -0.187 0.000 0.620 214 A CB -0.991 17.891 19.000 -0.197 0.000 0.822 214 A HN 0.748 nan 8.150 nan 0.000 0.443 215 E N -0.042 120.155 120.200 -0.004 0.000 2.110 215 E HA -0.151 4.664 4.350 0.775 0.000 0.193 215 E C 1.885 178.510 176.600 0.041 0.000 0.988 215 E CA 1.052 57.471 56.400 0.033 0.000 0.804 215 E CB -0.227 29.536 29.700 0.105 0.000 0.745 215 E HN 0.637 nan 8.360 nan 0.000 0.458 216 L N 0.441 121.687 121.223 0.039 0.000 2.093 216 L HA -0.171 4.634 4.340 0.775 0.000 0.208 216 L C 2.557 179.458 176.870 0.052 0.000 1.085 216 L CA 0.788 55.658 54.840 0.051 0.000 0.755 216 L CB -0.401 41.694 42.059 0.060 0.000 0.904 216 L HN 0.262 nan 8.230 nan 0.000 0.435 217 L N -0.458 120.784 121.223 0.032 0.000 2.109 217 L HA -0.138 4.667 4.340 0.775 0.000 0.207 217 L C 2.635 179.536 176.870 0.051 0.000 1.086 217 L CA 1.839 56.700 54.840 0.035 0.000 0.760 217 L CB -0.598 41.451 42.059 -0.018 0.000 0.910 217 L HN 0.437 nan 8.230 nan 0.000 0.437 218 T N -4.692 109.895 114.554 0.055 0.000 3.014 218 T HA 0.202 5.017 4.350 0.775 0.000 0.250 218 T C 1.500 176.211 174.700 0.018 0.000 1.060 218 T CA 0.480 62.608 62.100 0.046 0.000 1.040 218 T CB 0.622 69.521 68.868 0.052 0.000 0.971 218 T HN 0.392 nan 8.240 nan 0.000 0.497 219 G N 1.796 110.610 108.800 0.023 0.000 2.168 219 G HA2 -0.271 4.154 3.960 0.775 0.000 0.257 219 G HA3 -0.271 4.154 3.960 0.775 0.000 0.257 219 G C 0.042 174.941 174.900 -0.000 0.000 0.997 219 G CA 0.280 45.391 45.100 0.019 0.000 0.708 219 G HN 0.734 nan 8.290 nan 0.000 0.520 220 R N -0.312 120.174 120.500 -0.023 0.000 2.686 220 R HA 0.511 5.316 4.340 0.775 0.000 0.286 220 R C -0.121 176.120 176.300 -0.098 0.000 0.969 220 R CA -0.629 55.430 56.100 -0.068 0.000 0.898 220 R CB 1.207 31.446 30.300 -0.102 0.000 1.183 220 R HN 0.120 nan 8.270 nan 0.000 0.456 221 T N 3.209 117.672 114.554 -0.151 0.000 2.908 221 T HA -0.020 4.795 4.350 0.775 0.000 0.301 221 T C 1.616 176.125 174.700 -0.318 0.000 1.019 221 T CA 0.132 62.092 62.100 -0.234 0.000 1.152 221 T CB 0.496 69.068 68.868 -0.493 0.000 0.966 221 T HN 0.414 nan 8.240 nan 0.000 0.540 222 L N 2.244 123.254 121.223 -0.356 0.000 2.017 222 L HA 0.087 4.892 4.340 0.775 0.000 0.208 222 L C 0.312 176.760 176.870 -0.702 0.000 1.073 222 L CA 1.646 56.121 54.840 -0.609 0.000 0.745 222 L CB 0.062 41.607 42.059 -0.856 0.000 0.894 222 L HN 0.661 nan 8.230 nan 0.000 0.432 223 F N 0.027 119.832 119.950 -0.242 0.000 2.660 223 F HA 0.283 5.275 4.527 0.774 0.000 0.352 223 F C -2.038 173.502 175.800 -0.434 0.000 1.257 223 F CA -1.637 56.236 58.000 -0.213 0.000 1.200 223 F CB 0.768 39.743 39.000 -0.042 0.000 1.473 223 F HN -0.049 nan 8.300 nan 0.000 0.561 224 P HA 0.103 nan 4.420 nan 0.000 0.220 224 P C 0.622 177.687 177.300 -0.393 0.000 1.806 224 P CA 0.210 62.640 63.100 -1.118 0.000 0.976 224 P CB 0.126 31.216 31.700 -1.016 0.000 1.952 225 G N 1.146 109.933 108.800 -0.022 0.000 2.484 225 G HA2 0.128 4.553 3.960 0.775 0.000 0.235 225 G HA3 0.128 4.553 3.960 0.775 0.000 0.235 225 G C 1.225 176.321 174.900 0.327 0.000 1.282 225 G CA -0.003 45.205 45.100 0.179 0.000 0.857 225 G HN 0.336 nan 8.290 nan 0.000 0.571 226 T N -1.575 113.105 114.554 0.210 0.000 3.043 226 T HA 0.152 4.967 4.350 0.775 0.000 0.263 226 T C 0.509 175.311 174.700 0.171 0.000 1.094 226 T CA 1.078 63.298 62.100 0.201 0.000 1.127 226 T CB -0.205 68.738 68.868 0.124 0.000 0.905 226 T HN 0.726 nan 8.240 nan 0.000 0.490 227 D N -1.803 118.698 120.400 0.169 0.000 2.768 227 D HA 0.254 5.359 4.640 0.775 0.000 0.327 227 D C 0.392 176.837 176.300 0.240 0.000 1.302 227 D CA -0.955 53.135 54.000 0.151 0.000 0.897 227 D CB 0.110 40.944 40.800 0.057 0.000 1.420 227 D HN 0.074 nan 8.370 nan 0.000 0.494 228 H N -0.791 118.300 119.070 0.035 0.000 2.456 228 H HA -0.027 4.994 4.556 0.775 0.000 0.296 228 H C 1.196 176.531 175.328 0.013 0.000 1.079 228 H CA 0.508 56.568 56.048 0.020 0.000 1.322 228 H CB 0.196 29.957 29.762 -0.000 0.000 1.388 228 H HN 0.236 nan 8.280 nan 0.000 0.538 229 I N 0.671 121.320 120.570 0.132 0.000 2.235 229 I HA -0.179 4.456 4.170 0.775 0.000 0.241 229 I C 2.154 178.316 176.117 0.076 0.000 1.085 229 I CA 1.035 62.383 61.300 0.079 0.000 1.378 229 I CB -0.960 37.068 38.000 0.046 0.000 1.076 229 I HN 0.197 nan 8.210 nan 0.000 0.415 230 D N 0.631 121.079 120.400 0.080 0.000 2.158 230 D HA -0.276 4.829 4.640 0.775 0.000 0.197 230 D C 2.151 178.492 176.300 0.068 0.000 0.995 230 D CA 1.468 55.512 54.000 0.074 0.000 0.846 230 D CB 0.134 40.984 40.800 0.083 0.000 0.941 230 D HN 0.178 nan 8.370 nan 0.000 0.456 231 Q N -0.084 119.768 119.800 0.086 0.000 2.030 231 Q HA -0.103 4.702 4.340 0.775 0.000 0.204 231 Q C 2.243 178.215 176.000 -0.045 0.000 0.986 231 Q CA 1.519 57.354 55.803 0.052 0.000 0.843 231 Q CB -0.451 28.331 28.738 0.072 0.000 0.904 231 Q HN 0.416 nan 8.270 nan 0.000 0.420 232 L N 0.246 121.447 121.223 -0.037 0.000 2.083 232 L HA -0.195 4.610 4.340 0.775 0.000 0.209 232 L C 2.607 179.452 176.870 -0.041 0.000 1.083 232 L CA 1.258 56.057 54.840 -0.068 0.000 0.752 232 L CB -0.598 41.452 42.059 -0.016 0.000 0.899 232 L HN 0.219 nan 8.230 nan 0.000 0.433 233 K N 0.742 121.148 120.400 0.008 0.000 2.020 233 K HA -0.204 4.581 4.320 0.775 0.000 0.212 233 K C 2.090 178.697 176.600 0.012 0.000 1.050 233 K CA 1.749 58.051 56.287 0.024 0.000 0.929 233 K CB -0.356 32.170 32.500 0.042 0.000 0.714 233 K HN 0.290 nan 8.250 nan 0.000 0.443 234 L N 0.482 121.713 121.223 0.014 0.000 2.083 234 L HA -0.175 4.630 4.340 0.775 0.000 0.209 234 L C 2.542 179.423 176.870 0.019 0.000 1.083 234 L CA 0.900 55.782 54.840 0.070 0.000 0.752 234 L CB -0.385 41.764 42.059 0.150 0.000 0.899 234 L HN 0.170 nan 8.230 nan 0.000 0.433 235 I N -0.086 120.306 120.570 -0.297 0.000 2.142 235 I HA -0.324 4.311 4.170 0.775 0.000 0.240 235 I C 2.429 178.498 176.117 -0.081 0.000 1.078 235 I CA 1.494 62.461 61.300 -0.555 0.000 1.343 235 I CB -0.241 37.435 38.000 -0.539 0.000 1.046 235 I HN 0.197 nan 8.210 nan 0.000 0.405 236 L N -0.092 121.110 121.223 -0.036 0.000 2.131 236 L HA -0.182 4.623 4.340 0.775 0.000 0.210 236 L C 2.714 179.624 176.870 0.067 0.000 1.092 236 L CA 1.040 55.899 54.840 0.032 0.000 0.759 236 L CB -0.607 41.463 42.059 0.019 0.000 0.903 236 L HN 0.181 nan 8.230 nan 0.000 0.435 237 R N -0.172 120.367 120.500 0.064 0.000 2.091 237 R HA -0.207 4.598 4.340 0.775 0.000 0.238 237 R C 2.227 178.584 176.300 0.096 0.000 1.136 237 R CA 1.585 57.727 56.100 0.070 0.000 0.959 237 R CB -0.375 29.960 30.300 0.058 0.000 0.856 237 R HN 0.239 nan 8.270 nan 0.000 0.437 238 L N 0.250 121.570 121.223 0.162 0.000 2.049 238 L HA -0.089 4.716 4.340 0.775 0.000 0.203 238 L C 2.070 179.091 176.870 0.252 0.000 1.074 238 L CA 1.438 56.377 54.840 0.166 0.000 0.749 238 L CB -0.119 42.090 42.059 0.250 0.000 0.907 238 L HN 0.036 nan 8.230 nan 0.000 0.439 239 V N -2.559 117.531 119.914 0.293 0.000 3.590 239 V HA 0.571 5.156 4.120 0.775 0.000 0.265 239 V C 1.012 177.230 176.094 0.207 0.000 1.239 239 V CA 0.166 62.666 62.300 0.333 0.000 1.117 239 V CB -1.177 30.876 31.823 0.384 0.000 0.818 239 V HN 0.659 nan 8.190 nan 0.000 0.451 240 G N 1.111 110.001 108.800 0.149 0.000 2.730 240 G HA2 -0.058 4.367 3.960 0.775 0.000 0.686 240 G HA3 -0.058 4.367 3.960 0.775 0.000 0.686 240 G C -0.224 174.719 174.900 0.072 0.000 1.343 240 G CA -0.319 44.838 45.100 0.096 0.000 0.826 240 G HN 1.294 nan 8.290 nan 0.000 0.582 241 T N 0.334 114.917 114.554 0.047 0.000 2.918 241 T HA 0.555 5.370 4.350 0.775 0.000 0.302 241 T C -1.918 172.805 174.700 0.039 0.000 1.045 241 T CA -0.572 61.547 62.100 0.033 0.000 1.114 241 T CB 1.039 69.914 68.868 0.012 0.000 0.965 241 T HN 0.582 nan 8.240 nan 0.000 0.540 242 P HA 0.282 nan 4.420 nan 0.000 0.265 242 P C 0.591 177.914 177.300 0.038 0.000 1.187 242 P CA -0.052 63.074 63.100 0.045 0.000 0.766 242 P CB 0.102 31.835 31.700 0.056 0.000 0.820 243 G N 0.861 109.684 108.800 0.038 0.000 2.557 243 G HA2 0.393 4.818 3.960 0.775 0.000 0.292 243 G HA3 0.393 4.818 3.960 0.775 0.000 0.292 243 G C 1.109 176.028 174.900 0.032 0.000 1.237 243 G CA -0.094 45.025 45.100 0.032 0.000 0.978 243 G HN 0.473 nan 8.290 nan 0.000 0.498 244 A N -0.695 122.141 122.820 0.027 0.000 1.927 244 A HA -0.175 4.610 4.320 0.775 0.000 0.220 244 A C 2.086 179.688 177.584 0.031 0.000 1.185 244 A CA 2.356 54.409 52.037 0.026 0.000 0.639 244 A CB -0.648 18.364 19.000 0.020 0.000 0.820 244 A HN 0.814 nan 8.150 nan 0.000 0.451 245 E N -0.793 119.425 120.200 0.030 0.000 2.106 245 E HA -0.186 4.629 4.350 0.775 0.000 0.192 245 E C 1.905 178.530 176.600 0.041 0.000 0.984 245 E CA 1.333 57.751 56.400 0.031 0.000 0.806 245 E CB -0.214 29.502 29.700 0.026 0.000 0.750 245 E HN 0.439 nan 8.360 nan 0.000 0.458 246 L N 1.066 122.316 121.223 0.046 0.000 2.027 246 L HA -0.081 4.724 4.340 0.775 0.000 0.206 246 L C 2.244 179.168 176.870 0.089 0.000 1.074 246 L CA 1.427 56.305 54.840 0.063 0.000 0.745 246 L CB -0.543 41.550 42.059 0.057 0.000 0.898 246 L HN 0.242 nan 8.230 nan 0.000 0.433 247 L N -0.492 120.775 121.223 0.073 0.000 2.129 247 L HA -0.281 4.524 4.340 0.775 0.000 0.212 247 L C 2.556 179.466 176.870 0.066 0.000 1.087 247 L CA 1.366 56.249 54.840 0.072 0.000 0.757 247 L CB -0.566 41.522 42.059 0.048 0.000 0.896 247 L HN 0.294 nan 8.230 nan 0.000 0.434 248 K N 0.129 120.563 120.400 0.056 0.000 2.211 248 K HA -0.186 4.599 4.320 0.775 0.000 0.204 248 K C 1.466 178.103 176.600 0.060 0.000 1.047 248 K CA 1.222 57.538 56.287 0.047 0.000 0.935 248 K CB 0.032 32.555 32.500 0.039 0.000 0.728 248 K HN 0.365 nan 8.250 nan 0.000 0.452 249 K N 0.143 120.598 120.400 0.092 0.000 2.373 249 K HA 0.202 4.987 4.320 0.775 0.000 0.202 249 K C -0.010 176.701 176.600 0.185 0.000 1.025 249 K CA -0.033 56.330 56.287 0.127 0.000 1.115 249 K CB 0.655 33.237 32.500 0.137 0.000 0.858 249 K HN 0.042 nan 8.250 nan 0.000 0.525 250 I N 2.202 122.854 120.570 0.136 0.000 2.291 250 I HA -0.014 4.621 4.170 0.775 0.000 0.290 250 I C 1.315 177.415 176.117 -0.028 0.000 1.050 250 I CA -0.226 61.114 61.300 0.068 0.000 1.245 250 I CB 1.474 39.517 38.000 0.072 0.000 1.405 250 I HN 0.082 nan 8.210 nan 0.000 0.478 251 S N 2.452 118.101 115.700 -0.086 0.000 2.428 251 S HA -0.083 4.852 4.470 0.775 0.000 0.230 251 S C 1.183 175.716 174.600 -0.111 0.000 1.014 251 S CA -0.034 58.118 58.200 -0.080 0.000 0.957 251 S CB -0.044 63.116 63.200 -0.065 0.000 0.784 251 S HN 0.600 nan 8.310 nan 0.000 0.499 252 S N 1.803 117.393 115.700 -0.184 0.000 2.443 252 S HA 0.124 5.059 4.470 0.775 0.000 0.284 252 S C 1.221 175.769 174.600 -0.087 0.000 1.206 252 S CA -0.515 57.592 58.200 -0.155 0.000 1.074 252 S CB 0.144 63.212 63.200 -0.221 0.000 0.963 252 S HN 0.346 nan 8.310 nan 0.000 0.501 253 E N 3.535 123.700 120.200 -0.058 0.000 2.065 253 E HA -0.174 4.641 4.350 0.775 0.000 0.201 253 E C 2.247 178.836 176.600 -0.017 0.000 1.016 253 E CA 2.017 58.399 56.400 -0.030 0.000 0.818 253 E CB -0.554 29.131 29.700 -0.024 0.000 0.749 253 E HN 0.921 nan 8.360 nan 0.000 0.453 254 S N 0.864 116.548 115.700 -0.026 0.000 2.356 254 S HA -0.104 4.831 4.470 0.775 0.000 0.223 254 S C 2.278 176.891 174.600 0.022 0.000 1.032 254 S CA 1.352 59.548 58.200 -0.008 0.000 1.005 254 S CB -0.409 62.771 63.200 -0.032 0.000 0.867 254 S HN 0.325 nan 8.310 nan 0.000 0.449 255 A N 2.486 125.299 122.820 -0.012 0.000 1.877 255 A HA -0.046 4.739 4.320 0.775 0.000 0.216 255 A C 2.402 180.025 177.584 0.066 0.000 1.186 255 A CA 1.354 53.406 52.037 0.025 0.000 0.620 255 A CB -0.671 18.294 19.000 -0.058 0.000 0.822 255 A HN 0.497 nan 8.150 nan 0.000 0.443 256 R N -0.374 120.139 120.500 0.022 0.000 2.080 256 R HA -0.149 4.656 4.340 0.775 0.000 0.236 256 R C 2.040 178.365 176.300 0.042 0.000 1.137 256 R CA 1.615 57.734 56.100 0.031 0.000 0.943 256 R CB -0.473 29.834 30.300 0.011 0.000 0.846 256 R HN 0.563 nan 8.270 nan 0.000 0.431 257 N N 0.047 118.775 118.700 0.046 0.000 2.069 257 N HA -0.222 4.983 4.740 0.775 0.000 0.191 257 N C 1.700 177.252 175.510 0.070 0.000 1.031 257 N CA 1.332 54.411 53.050 0.049 0.000 0.852 257 N CB -0.441 38.076 38.487 0.050 0.000 1.018 257 N HN 0.252 nan 8.380 nan 0.000 0.423 258 Y N 1.829 122.125 120.300 -0.007 0.000 2.114 258 Y HA -0.078 4.937 4.550 0.775 0.000 0.284 258 Y C 2.366 178.269 175.900 0.004 0.000 1.143 258 Y CA 1.257 59.356 58.100 -0.002 0.000 1.135 258 Y CB -0.492 37.965 38.460 -0.004 0.000 0.980 258 Y HN -0.042 nan 8.280 nan 0.000 0.499 259 I N 0.171 120.766 120.570 0.042 0.000 2.118 259 I HA -0.417 4.218 4.170 0.775 0.000 0.241 259 I C 2.346 178.417 176.117 -0.077 0.000 1.070 259 I CA 1.953 63.241 61.300 -0.021 0.000 1.327 259 I CB -0.557 37.479 38.000 0.061 0.000 1.034 259 I HN 0.333 nan 8.210 nan 0.000 0.405 260 Q N -0.084 119.690 119.800 -0.042 0.000 2.291 260 Q HA -0.129 4.676 4.340 0.775 0.000 0.206 260 Q C 2.127 178.080 176.000 -0.078 0.000 0.976 260 Q CA 1.351 57.128 55.803 -0.043 0.000 0.875 260 Q CB -0.061 28.668 28.738 -0.016 0.000 0.927 260 Q HN 0.423 nan 8.270 nan 0.000 0.450 261 S N 0.260 115.882 115.700 -0.130 0.000 2.562 261 S HA 0.096 5.031 4.470 0.775 0.000 0.221 261 S C 0.667 175.147 174.600 -0.200 0.000 0.975 261 S CA 0.021 58.131 58.200 -0.150 0.000 0.918 261 S CB 0.113 63.219 63.200 -0.156 0.000 0.772 261 S HN 0.223 nan 8.310 nan 0.000 0.531 262 L N 1.866 122.947 121.223 -0.237 0.000 2.464 262 L HA 0.150 4.955 4.340 0.775 0.000 0.264 262 L C 0.497 177.303 176.870 -0.107 0.000 1.199 262 L CA -0.248 54.468 54.840 -0.205 0.000 0.818 262 L CB 0.121 42.065 42.059 -0.192 0.000 1.102 262 L HN -0.010 nan 8.230 nan 0.000 0.473 263 T N 2.217 116.723 114.554 -0.078 0.000 2.799 263 T HA 0.004 4.819 4.350 0.775 0.000 0.296 263 T C 0.175 174.856 174.700 -0.032 0.000 0.947 263 T CA -0.184 61.889 62.100 -0.044 0.000 1.141 263 T CB 0.429 69.278 68.868 -0.031 0.000 0.891 263 T HN 0.421 nan 8.240 nan 0.000 0.533 264 Q N 3.406 123.192 119.800 -0.022 0.000 2.330 264 Q HA 0.240 5.045 4.340 0.775 0.000 0.279 264 Q C -0.685 175.316 176.000 0.001 0.000 1.024 264 Q CA 0.518 56.315 55.803 -0.010 0.000 0.900 264 Q CB 0.393 29.128 28.738 -0.005 0.000 1.221 264 Q HN 0.634 nan 8.270 nan 0.000 0.396 265 M N 5.393 124.999 119.600 0.012 0.000 2.393 265 M HA 0.444 5.389 4.480 0.775 0.000 0.299 265 M C -2.334 173.988 176.300 0.036 0.000 1.103 265 M CA -1.986 53.328 55.300 0.022 0.000 0.910 265 M CB 2.489 35.105 32.600 0.026 0.000 1.659 265 M HN 0.455 nan 8.290 nan 0.000 0.445 266 P HA 0.168 nan 4.420 nan 0.000 0.276 266 P C -1.288 176.058 177.300 0.077 0.000 1.244 266 P CA -0.503 62.627 63.100 0.050 0.000 0.801 266 P CB 0.772 32.497 31.700 0.042 0.000 1.006 267 K N 2.433 122.889 120.400 0.093 0.000 2.484 267 K HA 0.081 4.866 4.320 0.775 0.000 0.280 267 K C 0.460 177.155 176.600 0.159 0.000 1.013 267 K CA 0.026 56.402 56.287 0.147 0.000 1.029 267 K CB 0.011 32.590 32.500 0.132 0.000 0.902 267 K HN 0.438 nan 8.250 nan 0.000 0.481 268 M N 2.934 122.657 119.600 0.206 0.000 2.232 268 M HA -0.048 4.897 4.480 0.775 0.000 0.321 268 M C 0.496 176.958 176.300 0.271 0.000 1.101 268 M CA 0.327 55.731 55.300 0.173 0.000 1.181 268 M CB 0.279 32.932 32.600 0.087 0.000 1.432 268 M HN 0.617 nan 8.290 nan 0.000 0.457 269 N N 0.329 119.140 118.700 0.184 0.000 2.420 269 N HA 0.119 5.324 4.740 0.775 0.000 0.262 269 N C 0.037 175.727 175.510 0.299 0.000 1.144 269 N CA -0.130 53.045 53.050 0.209 0.000 0.952 269 N CB 0.459 39.011 38.487 0.108 0.000 1.081 269 N HN 0.497 nan 8.380 nan 0.000 0.480 270 F N 2.403 122.400 119.950 0.078 0.000 2.234 270 F HA -0.079 4.912 4.527 0.774 0.000 0.299 270 F C 2.394 178.305 175.800 0.185 0.000 1.087 270 F CA 0.291 58.396 58.000 0.175 0.000 1.340 270 F CB 0.143 39.277 39.000 0.224 0.000 1.031 270 F HN 0.657 nan 8.300 nan 0.000 0.500 271 A N 0.107 123.096 122.820 0.281 0.000 2.125 271 A HA -0.177 4.608 4.320 0.775 0.000 0.219 271 A C 1.752 179.391 177.584 0.091 0.000 1.156 271 A CA 1.660 53.796 52.037 0.165 0.000 0.671 271 A CB -0.485 18.579 19.000 0.106 0.000 0.794 271 A HN 0.334 nan 8.150 nan 0.000 0.459 272 N N -0.568 118.164 118.700 0.054 0.000 2.415 272 N HA 0.004 5.209 4.740 0.775 0.000 0.174 272 N C 1.564 177.005 175.510 -0.114 0.000 1.048 272 N CA 1.172 54.212 53.050 -0.018 0.000 0.895 272 N CB -0.079 38.401 38.487 -0.013 0.000 1.036 272 N HN 0.264 nan 8.380 nan 0.000 0.449 273 V N 0.245 120.034 119.914 -0.209 0.000 2.358 273 V HA -0.070 4.515 4.120 0.775 0.000 0.246 273 V C 0.610 176.305 176.094 -0.665 0.000 1.047 273 V CA 1.286 63.258 62.300 -0.545 0.000 1.035 273 V CB -0.469 30.809 31.823 -0.907 0.000 0.658 273 V HN 0.108 nan 8.190 nan 0.000 0.452 274 F N 1.349 121.236 119.950 -0.104 0.000 2.883 274 F HA 0.438 5.431 4.527 0.776 0.000 0.312 274 F C 0.678 176.446 175.800 -0.053 0.000 1.246 274 F CA -0.790 57.154 58.000 -0.093 0.000 1.238 274 F CB -0.222 38.721 39.000 -0.096 0.000 1.195 274 F HN 0.042 nan 8.300 nan 0.000 0.526 275 I N -0.890 119.694 120.570 0.023 0.000 2.741 275 I HA 0.321 4.956 4.170 0.775 0.000 0.288 275 I C 1.191 177.330 176.117 0.036 0.000 1.192 275 I CA 0.625 61.938 61.300 0.021 0.000 1.426 275 I CB -0.039 37.950 38.000 -0.017 0.000 1.367 275 I HN 0.602 nan 8.210 nan 0.000 0.563 276 G N 3.517 112.340 108.800 0.038 0.000 2.205 276 G HA2 -0.217 4.208 3.960 0.775 0.000 0.261 276 G HA3 -0.217 4.208 3.960 0.775 0.000 0.261 276 G C 0.420 175.344 174.900 0.041 0.000 0.980 276 G CA 0.107 45.226 45.100 0.033 0.000 0.632 276 G HN 1.362 nan 8.290 nan 0.000 0.533 277 A N 0.021 122.874 122.820 0.056 0.000 2.386 277 A HA 0.558 5.343 4.320 0.775 0.000 0.248 277 A C 0.772 178.372 177.584 0.027 0.000 1.082 277 A CA 0.436 52.499 52.037 0.043 0.000 0.789 277 A CB 0.212 19.236 19.000 0.039 0.000 1.025 277 A HN 0.897 nan 8.150 nan 0.000 0.490 278 N N 1.369 120.087 118.700 0.029 0.000 2.294 278 N HA -0.013 5.192 4.740 0.775 0.000 0.263 278 N C -1.783 173.719 175.510 -0.012 0.000 1.281 278 N CA -1.110 51.965 53.050 0.041 0.000 0.846 278 N CB 0.655 39.222 38.487 0.134 0.000 1.061 278 N HN 0.198 nan 8.380 nan 0.000 0.478 279 P HA -0.103 nan 4.420 nan 0.000 0.219 279 P C 1.431 178.719 177.300 -0.020 0.000 1.146 279 P CA 1.034 64.135 63.100 0.001 0.000 0.808 279 P CB 0.258 31.969 31.700 0.018 0.000 0.779 280 L N -1.203 120.021 121.223 0.002 0.000 2.056 280 L HA -0.131 4.674 4.340 0.775 0.000 0.207 280 L C 2.489 179.208 176.870 -0.251 0.000 1.078 280 L CA 1.446 56.311 54.840 0.042 0.000 0.749 280 L CB -1.177 41.006 42.059 0.207 0.000 0.901 280 L HN -0.045 nan 8.230 nan 0.000 0.433 281 A N -0.175 122.285 122.820 -0.601 0.000 1.902 281 A HA -0.159 4.626 4.320 0.775 0.000 0.217 281 A C 2.338 179.600 177.584 -0.536 0.000 1.181 281 A CA 1.848 53.284 52.037 -1.001 0.000 0.623 281 A CB -0.837 17.657 19.000 -0.844 0.000 0.818 281 A HN 0.190 nan 8.150 nan 0.000 0.443 282 V N 0.467 120.207 119.914 -0.290 0.000 2.295 282 V HA -0.276 4.309 4.120 0.775 0.000 0.246 282 V C 2.358 178.379 176.094 -0.122 0.000 1.049 282 V CA 2.522 64.734 62.300 -0.146 0.000 1.024 282 V CB -0.875 30.954 31.823 0.011 0.000 0.648 282 V HN 0.723 nan 8.190 nan 0.000 0.447 283 D N -0.234 120.101 120.400 -0.108 0.000 2.104 283 D HA -0.194 4.911 4.640 0.775 0.000 0.194 283 D C 2.141 178.351 176.300 -0.150 0.000 0.994 283 D CA 1.395 55.358 54.000 -0.061 0.000 0.830 283 D CB -0.188 40.660 40.800 0.080 0.000 0.959 283 D HN 0.312 nan 8.370 nan 0.000 0.452 284 L N 0.014 121.025 121.223 -0.352 0.000 2.017 284 L HA -0.165 4.640 4.340 0.775 0.000 0.208 284 L C 2.440 179.131 176.870 -0.297 0.000 1.073 284 L CA 1.049 55.580 54.840 -0.515 0.000 0.745 284 L CB -0.350 41.260 42.059 -0.748 0.000 0.894 284 L HN 0.244 nan 8.230 nan 0.000 0.432 285 L N -0.373 120.679 121.223 -0.285 0.000 2.043 285 L HA -0.282 4.523 4.340 0.775 0.000 0.212 285 L C 2.528 179.352 176.870 -0.076 0.000 1.075 285 L CA 1.551 56.283 54.840 -0.180 0.000 0.752 285 L CB -0.606 41.289 42.059 -0.273 0.000 0.891 285 L HN 0.337 nan 8.230 nan 0.000 0.432 286 E N 0.150 120.214 120.200 -0.228 0.000 2.160 286 E HA -0.239 4.576 4.350 0.775 0.000 0.195 286 E C 2.065 178.504 176.600 -0.269 0.000 0.991 286 E CA 1.121 57.196 56.400 -0.541 0.000 0.810 286 E CB -0.045 29.331 29.700 -0.541 0.000 0.742 286 E HN 0.494 nan 8.360 nan 0.000 0.466 287 K N -0.215 120.091 120.400 -0.157 0.000 2.305 287 K HA 0.074 4.859 4.320 0.775 0.000 0.199 287 K C 1.985 178.566 176.600 -0.032 0.000 1.047 287 K CA 0.532 56.775 56.287 -0.073 0.000 0.976 287 K CB 0.179 32.657 32.500 -0.035 0.000 0.765 287 K HN 0.094 nan 8.250 nan 0.000 0.474 288 M N 0.159 119.728 119.600 -0.052 0.000 2.325 288 M HA 0.020 4.965 4.480 0.775 0.000 0.265 288 M C 0.649 176.951 176.300 0.002 0.000 1.094 288 M CA 0.981 56.269 55.300 -0.020 0.000 1.161 288 M CB 0.244 32.802 32.600 -0.070 0.000 1.358 288 M HN -0.026 nan 8.290 nan 0.000 0.446 289 L N 1.908 123.107 121.223 -0.040 0.000 2.719 289 L HA 0.249 5.054 4.340 0.775 0.000 0.236 289 L C -0.964 176.049 176.870 0.238 0.000 1.285 289 L CA -0.638 54.146 54.840 -0.093 0.000 1.222 289 L CB -0.292 41.703 42.059 -0.107 0.000 1.493 289 L HN -0.057 nan 8.230 nan 0.000 0.415 290 V N 0.916 121.031 119.914 0.335 0.000 2.417 290 V HA 0.140 4.725 4.120 0.775 0.000 0.291 290 V C 0.973 177.273 176.094 0.343 0.000 1.024 290 V CA -0.609 61.853 62.300 0.270 0.000 0.861 290 V CB 2.398 34.297 31.823 0.127 0.000 0.985 290 V HN 0.366 nan 8.190 nan 0.000 0.436 291 L N 2.388 123.754 121.223 0.238 0.000 2.012 291 L HA -0.029 4.776 4.340 0.775 0.000 0.210 291 L C 1.321 178.160 176.870 -0.052 0.000 1.073 291 L CA 1.754 56.624 54.840 0.050 0.000 0.748 291 L CB -0.311 41.765 42.059 0.029 0.000 0.891 291 L HN 0.826 nan 8.230 nan 0.000 0.431 292 D N -1.284 119.111 120.400 -0.009 0.000 2.342 292 D HA -0.019 5.086 4.640 0.775 0.000 0.260 292 D C 1.437 177.711 176.300 -0.043 0.000 1.278 292 D CA 0.746 54.718 54.000 -0.047 0.000 0.910 292 D CB 1.089 41.884 40.800 -0.007 0.000 1.079 292 D HN 0.341 nan 8.370 nan 0.000 0.496 293 S N 2.854 118.485 115.700 -0.115 0.000 2.399 293 S HA -0.191 4.744 4.470 0.775 0.000 0.231 293 S C 1.181 175.760 174.600 -0.035 0.000 1.022 293 S CA 0.726 58.879 58.200 -0.078 0.000 0.983 293 S CB 0.029 63.135 63.200 -0.157 0.000 0.803 293 S HN 0.456 nan 8.310 nan 0.000 0.480 294 D N 1.595 121.969 120.400 -0.042 0.000 2.309 294 D HA -0.009 5.096 4.640 0.775 0.000 0.212 294 D C 1.387 177.689 176.300 0.003 0.000 0.968 294 D CA 0.846 54.836 54.000 -0.018 0.000 0.882 294 D CB -0.053 40.738 40.800 -0.015 0.000 0.918 294 D HN 0.404 nan 8.370 nan 0.000 0.503 295 K N 0.397 120.803 120.400 0.011 0.000 2.358 295 K HA 0.155 4.940 4.320 0.775 0.000 0.197 295 K C 0.618 177.238 176.600 0.034 0.000 1.025 295 K CA -0.136 56.164 56.287 0.022 0.000 1.104 295 K CB 0.861 33.374 32.500 0.021 0.000 0.855 295 K HN 0.124 nan 8.250 nan 0.000 0.531 296 R N 0.753 121.281 120.500 0.047 0.000 2.539 296 R HA 0.240 5.045 4.340 0.775 0.000 0.275 296 R C 0.508 176.841 176.300 0.055 0.000 1.077 296 R CA -0.431 55.708 56.100 0.066 0.000 1.097 296 R CB 0.706 31.067 30.300 0.102 0.000 1.018 296 R HN 0.036 nan 8.270 nan 0.000 0.483 297 I N 1.656 122.259 120.570 0.054 0.000 2.752 297 I HA -0.069 4.566 4.170 0.775 0.000 0.287 297 I C 0.788 176.947 176.117 0.071 0.000 1.188 297 I CA 0.420 61.756 61.300 0.060 0.000 1.427 297 I CB 0.825 38.862 38.000 0.061 0.000 1.365 297 I HN 0.740 nan 8.210 nan 0.000 0.585 298 T N 3.730 118.328 114.554 0.073 0.000 2.816 298 T HA 0.423 5.238 4.350 0.775 0.000 0.282 298 T C 1.052 175.807 174.700 0.092 0.000 0.993 298 T CA -0.160 61.993 62.100 0.088 0.000 0.994 298 T CB 1.515 70.430 68.868 0.078 0.000 1.025 298 T HN 0.711 nan 8.240 nan 0.000 0.529 299 A N 0.974 123.861 122.820 0.111 0.000 1.898 299 A HA 0.219 5.004 4.320 0.775 0.000 0.216 299 A C 2.668 180.267 177.584 0.025 0.000 1.181 299 A CA 1.753 53.816 52.037 0.043 0.000 0.620 299 A CB -1.583 17.411 19.000 -0.010 0.000 0.819 299 A HN 1.248 nan 8.150 nan 0.000 0.442 300 A N -0.558 122.293 122.820 0.052 0.000 1.908 300 A HA -0.240 4.545 4.320 0.775 0.000 0.218 300 A C 2.131 179.754 177.584 0.064 0.000 1.181 300 A CA 1.788 53.859 52.037 0.057 0.000 0.627 300 A CB -0.632 18.410 19.000 0.070 0.000 0.818 300 A HN 0.662 nan 8.150 nan 0.000 0.445 301 Q N -0.668 119.175 119.800 0.071 0.000 2.084 301 Q HA -0.071 4.734 4.340 0.775 0.000 0.202 301 Q C 2.413 178.477 176.000 0.106 0.000 0.978 301 Q CA 1.376 57.227 55.803 0.080 0.000 0.844 301 Q CB -0.417 28.369 28.738 0.080 0.000 0.898 301 Q HN 0.678 nan 8.270 nan 0.000 0.426 302 A N 0.977 123.867 122.820 0.118 0.000 1.940 302 A HA -0.164 4.621 4.320 0.775 0.000 0.219 302 A C 2.059 179.796 177.584 0.255 0.000 1.176 302 A CA 1.114 53.271 52.037 0.199 0.000 0.631 302 A CB -0.704 18.393 19.000 0.162 0.000 0.814 302 A HN 0.307 nan 8.150 nan 0.000 0.446 303 L N -1.061 120.205 121.223 0.072 0.000 2.187 303 L HA -0.181 4.624 4.340 0.775 0.000 0.213 303 L C 2.659 179.435 176.870 -0.157 0.000 1.100 303 L CA 0.984 55.837 54.840 0.022 0.000 0.765 303 L CB -0.321 41.757 42.059 0.033 0.000 0.904 303 L HN 0.431 nan 8.230 nan 0.000 0.437 304 A N -2.428 120.273 122.820 -0.198 0.000 2.275 304 A HA -0.027 4.758 4.320 0.775 0.000 0.212 304 A C 0.911 178.490 177.584 -0.008 0.000 1.201 304 A CA -0.186 51.639 52.037 -0.354 0.000 0.843 304 A CB -0.560 18.360 19.000 -0.134 0.000 0.873 304 A HN 0.302 nan 8.150 nan 0.000 0.492 305 H N 0.168 119.297 119.070 0.098 0.000 2.897 305 H HA 0.251 5.272 4.556 0.775 0.000 0.347 305 H C 1.476 176.868 175.328 0.107 0.000 1.068 305 H CA 0.509 56.631 56.048 0.123 0.000 1.426 305 H CB 1.129 30.989 29.762 0.163 0.000 1.410 305 H HN 0.185 nan 8.280 nan 0.000 0.597 306 A N 5.221 127.903 122.820 -0.230 0.000 2.032 306 A HA -0.271 4.514 4.320 0.775 0.000 0.221 306 A C 2.002 179.640 177.584 0.091 0.000 1.165 306 A CA 1.435 53.429 52.037 -0.071 0.000 0.645 306 A CB -0.928 17.969 19.000 -0.172 0.000 0.807 306 A HN 0.860 nan 8.150 nan 0.000 0.453 307 Y N -0.496 119.855 120.300 0.084 0.000 2.298 307 Y HA -0.195 4.819 4.550 0.774 0.000 0.287 307 Y C 1.079 176.786 175.900 -0.322 0.000 1.164 307 Y CA 1.400 59.374 58.100 -0.210 0.000 1.229 307 Y CB -0.375 37.789 38.460 -0.493 0.000 0.977 307 Y HN 0.350 nan 8.280 nan 0.000 0.538 308 F N -1.408 118.662 119.950 0.200 0.000 2.647 308 F HA 0.356 5.350 4.527 0.778 0.000 0.300 308 F C 1.983 177.820 175.800 0.063 0.000 1.106 308 F CA 0.140 58.219 58.000 0.131 0.000 1.313 308 F CB -0.463 38.715 39.000 0.297 0.000 1.007 308 F HN 0.016 nan 8.300 nan 0.000 0.536 309 A N 1.044 123.942 122.820 0.130 0.000 1.958 309 A HA -0.319 4.466 4.320 0.775 0.000 0.221 309 A C 2.291 179.848 177.584 -0.046 0.000 1.178 309 A CA 2.381 54.458 52.037 0.067 0.000 0.642 309 A CB -0.716 18.290 19.000 0.011 0.000 0.816 309 A HN 0.631 nan 8.150 nan 0.000 0.453 310 Q N -2.802 116.874 119.800 -0.206 0.000 2.435 310 Q HA -0.029 4.776 4.340 0.775 0.000 0.207 310 Q C 1.296 176.931 176.000 -0.608 0.000 0.956 310 Q CA 1.408 56.940 55.803 -0.450 0.000 0.917 310 Q CB -0.318 28.050 28.738 -0.617 0.000 0.997 310 Q HN 0.786 nan 8.270 nan 0.000 0.497 311 Y N -0.970 119.234 120.300 -0.160 0.000 2.535 311 Y HA 0.174 5.189 4.550 0.775 0.000 0.264 311 Y C 0.581 176.206 175.900 -0.458 0.000 1.087 311 Y CA -0.726 57.125 58.100 -0.415 0.000 1.285 311 Y CB 0.293 38.319 38.460 -0.723 0.000 1.200 311 Y HN 0.203 nan 8.280 nan 0.000 0.514 312 H N 1.924 120.899 119.070 -0.159 0.000 2.964 312 H HA 0.147 5.167 4.556 0.774 0.000 0.328 312 H C -0.971 174.410 175.328 0.088 0.000 1.030 312 H CA 0.133 56.232 56.048 0.084 0.000 1.445 312 H CB 0.345 30.234 29.762 0.212 0.000 1.449 312 H HN 0.079 nan 8.280 nan 0.000 0.581 313 D N 6.826 127.101 120.400 -0.208 0.000 2.323 313 D HA 0.156 5.261 4.640 0.775 0.000 0.242 313 D C -2.123 174.050 176.300 -0.211 0.000 1.347 313 D CA -2.024 51.830 54.000 -0.244 0.000 0.988 313 D CB 1.433 42.206 40.800 -0.044 0.000 1.314 313 D HN 0.355 nan 8.370 nan 0.000 0.564 314 P HA -0.082 nan 4.420 nan 0.000 0.220 314 P C 0.215 177.524 177.300 0.015 0.000 1.144 314 P CA 0.898 63.957 63.100 -0.067 0.000 0.800 314 P CB 0.511 32.194 31.700 -0.029 0.000 0.772 315 D N -1.001 119.393 120.400 -0.010 0.000 2.340 315 D HA 0.015 5.120 4.640 0.775 0.000 0.217 315 D C 0.258 176.574 176.300 0.027 0.000 1.081 315 D CA 0.473 54.483 54.000 0.016 0.000 0.842 315 D CB 0.060 40.863 40.800 0.004 0.000 0.934 315 D HN 0.168 nan 8.370 nan 0.000 0.511 316 D N 0.760 121.183 120.400 0.039 0.000 2.945 316 D HA 0.092 5.197 4.640 0.775 0.000 0.366 316 D C -0.657 175.697 176.300 0.091 0.000 1.352 316 D CA -0.148 53.883 54.000 0.051 0.000 0.810 316 D CB 0.019 40.845 40.800 0.042 0.000 1.170 316 D HN -0.116 nan 8.370 nan 0.000 0.461 317 E N 1.373 121.640 120.200 0.111 0.000 3.666 317 E HA 0.221 5.036 4.350 0.775 0.000 0.230 317 E C -2.400 174.300 176.600 0.167 0.000 1.235 317 E CA -1.518 54.973 56.400 0.151 0.000 1.096 317 E CB 1.372 31.174 29.700 0.170 0.000 1.287 317 E HN 0.223 nan 8.360 nan 0.000 0.406 318 P HA -0.001 nan 4.420 nan 0.000 0.272 318 P C 0.165 177.642 177.300 0.295 0.000 1.223 318 P CA -0.254 62.976 63.100 0.217 0.000 0.784 318 P CB 0.910 32.733 31.700 0.206 0.000 0.923 319 V N -1.211 118.828 119.914 0.209 0.000 3.109 319 V HA 0.822 5.407 4.120 0.775 0.000 0.317 319 V C 0.085 176.237 176.094 0.097 0.000 1.074 319 V CA -1.170 61.208 62.300 0.130 0.000 1.033 319 V CB 0.670 32.525 31.823 0.054 0.000 1.111 319 V HN 0.697 nan 8.190 nan 0.000 0.458 320 A N 0.856 123.517 122.820 -0.265 0.000 2.304 320 A HA 0.541 5.326 4.320 0.775 0.000 0.301 320 A C -0.056 177.495 177.584 -0.055 0.000 1.132 320 A CA -0.579 51.213 52.037 -0.409 0.000 0.819 320 A CB -0.022 18.404 19.000 -0.957 0.000 1.094 320 A HN 0.962 nan 8.150 nan 0.000 0.492 321 D N 2.298 122.726 120.400 0.047 0.000 2.478 321 D HA 0.184 5.289 4.640 0.775 0.000 0.234 321 D C -1.992 174.457 176.300 0.248 0.000 1.154 321 D CA -0.239 53.844 54.000 0.138 0.000 0.874 321 D CB 0.130 41.011 40.800 0.135 0.000 1.198 321 D HN 0.325 nan 8.370 nan 0.000 0.455 322 P HA -0.002 nan 4.420 nan 0.000 0.269 322 P C -0.905 176.479 177.300 0.140 0.000 1.215 322 P CA -0.048 63.127 63.100 0.124 0.000 0.780 322 P CB 0.290 32.034 31.700 0.074 0.000 0.898 323 Y N 1.355 121.570 120.300 -0.142 0.000 2.338 323 Y HA 0.323 5.182 4.550 0.514 0.000 0.333 323 Y C -0.699 175.122 175.900 -0.131 0.000 0.968 323 Y CA -1.238 56.661 58.100 -0.334 0.000 1.123 323 Y CB 1.216 39.325 38.460 -0.584 0.000 1.165 323 Y HN 0.227 nan 8.280 nan 0.000 0.452 324 D N 4.628 124.662 120.400 -0.611 0.000 2.365 324 D HA 0.151 5.256 4.640 0.775 0.000 0.237 324 D C -0.128 175.857 176.300 -0.524 0.000 1.190 324 D CA 0.244 54.002 54.000 -0.404 0.000 0.867 324 D CB 1.038 41.727 40.800 -0.184 0.000 1.050 324 D HN 0.768 nan 8.370 nan 0.000 0.491 325 Q N 1.861 121.456 119.800 -0.342 0.000 2.222 325 Q HA 0.031 4.836 4.340 0.775 0.000 0.206 325 Q C 1.461 177.290 176.000 -0.284 0.000 0.877 325 Q CA -0.118 55.511 55.803 -0.291 0.000 0.958 325 Q CB 0.412 29.032 28.738 -0.197 0.000 1.075 325 Q HN 0.604 nan 8.270 nan 0.000 0.483 326 S N 0.323 115.963 115.700 -0.100 0.000 2.419 326 S HA -0.202 4.733 4.470 0.775 0.000 0.233 326 S C 1.707 176.311 174.600 0.007 0.000 1.016 326 S CA 0.907 59.080 58.200 -0.045 0.000 0.974 326 S CB -0.714 62.493 63.200 0.012 0.000 0.786 326 S HN 0.611 nan 8.310 nan 0.000 0.492 327 F N 2.468 122.490 119.950 0.120 0.000 2.307 327 F HA 0.054 5.031 4.527 0.750 0.000 0.301 327 F C 1.989 177.961 175.800 0.286 0.000 1.076 327 F CA 1.093 59.260 58.000 0.278 0.000 1.383 327 F CB -0.707 38.581 39.000 0.480 0.000 1.055 327 F HN 0.067 nan 8.300 nan 0.000 0.526 328 E N 1.114 120.881 120.200 -0.722 0.000 2.153 328 E HA -0.178 4.637 4.350 0.775 0.000 0.194 328 E C 2.361 178.898 176.600 -0.104 0.000 0.988 328 E CA 1.518 57.621 56.400 -0.494 0.000 0.811 328 E CB -0.514 28.858 29.700 -0.547 0.000 0.746 328 E HN 0.661 nan 8.360 nan 0.000 0.466 329 S N 0.227 115.896 115.700 -0.052 0.000 2.561 329 S HA 0.033 4.968 4.470 0.775 0.000 0.225 329 S C 0.994 175.647 174.600 0.088 0.000 0.977 329 S CA -0.067 58.140 58.200 0.011 0.000 0.926 329 S CB 0.056 63.251 63.200 -0.008 0.000 0.769 329 S HN 0.034 nan 8.310 nan 0.000 0.533 330 R N 1.440 122.054 120.500 0.189 0.000 2.457 330 R HA 0.440 5.245 4.340 0.775 0.000 0.284 330 R C -1.257 175.233 176.300 0.317 0.000 1.024 330 R CA -0.475 55.754 56.100 0.215 0.000 1.025 330 R CB 0.482 30.892 30.300 0.184 0.000 1.063 330 R HN 0.257 nan 8.270 nan 0.000 0.493 331 D N 3.541 124.047 120.400 0.176 0.000 2.461 331 D HA 0.302 5.407 4.640 0.775 0.000 0.240 331 D C -0.294 176.041 176.300 0.058 0.000 1.094 331 D CA -0.184 53.932 54.000 0.195 0.000 0.868 331 D CB 1.261 42.131 40.800 0.115 0.000 1.062 331 D HN 0.199 nan 8.370 nan 0.000 0.530 332 L N 0.833 122.067 121.223 0.020 0.000 2.286 332 L HA 0.541 5.346 4.340 0.775 0.000 0.265 332 L C 0.334 177.106 176.870 -0.163 0.000 1.012 332 L CA -1.167 53.455 54.840 -0.363 0.000 0.818 332 L CB 1.534 42.891 42.059 -1.169 0.000 1.337 332 L HN 0.022 nan 8.230 nan 0.000 0.438 333 L N 0.954 122.060 121.223 -0.195 0.000 2.453 333 L HA 0.225 5.030 4.340 0.775 0.000 0.261 333 L C 1.394 178.272 176.870 0.013 0.000 1.179 333 L CA -0.261 54.548 54.840 -0.052 0.000 0.813 333 L CB 0.843 42.861 42.059 -0.069 0.000 1.110 333 L HN 0.576 nan 8.230 nan 0.000 0.466 334 I N 0.630 121.267 120.570 0.111 0.000 2.145 334 I HA -0.324 4.311 4.170 0.775 0.000 0.244 334 I C 1.651 177.825 176.117 0.096 0.000 1.075 334 I CA 1.474 62.882 61.300 0.179 0.000 1.332 334 I CB -0.168 37.907 38.000 0.125 0.000 1.033 334 I HN 0.760 nan 8.210 nan 0.000 0.410 335 D N 0.381 120.779 120.400 -0.003 0.000 2.264 335 D HA -0.134 4.971 4.640 0.775 0.000 0.208 335 D C 2.060 178.309 176.300 -0.085 0.000 0.966 335 D CA 0.918 54.883 54.000 -0.058 0.000 0.864 335 D CB -0.092 40.666 40.800 -0.071 0.000 0.933 335 D HN 0.482 nan 8.370 nan 0.000 0.499 336 E N -0.366 119.754 120.200 -0.134 0.000 2.046 336 E HA -0.126 4.689 4.350 0.775 0.000 0.190 336 E C 2.080 178.544 176.600 -0.227 0.000 0.982 336 E CA 0.615 56.872 56.400 -0.240 0.000 0.800 336 E CB -0.179 29.288 29.700 -0.388 0.000 0.756 336 E HN 0.392 nan 8.360 nan 0.000 0.449 337 W N 1.796 123.047 121.300 -0.082 0.000 2.363 337 W HA -0.150 4.968 4.660 0.763 0.000 0.296 337 W C 2.495 179.013 176.519 -0.000 0.000 1.212 337 W CA 0.742 58.028 57.345 -0.098 0.000 1.260 337 W CB 0.022 29.495 29.460 0.023 0.000 1.131 337 W HN 0.021 nan 8.180 nan 0.000 0.530 338 K N 0.233 120.738 120.400 0.174 0.000 2.032 338 K HA -0.227 4.558 4.320 0.775 0.000 0.209 338 K C 2.332 178.971 176.600 0.064 0.000 1.048 338 K CA 1.853 58.070 56.287 -0.117 0.000 0.927 338 K CB -0.592 31.593 32.500 -0.524 0.000 0.712 338 K HN -0.043 nan 8.250 nan 0.000 0.441 339 S N 0.451 116.161 115.700 0.016 0.000 2.382 339 S HA -0.078 4.857 4.470 0.775 0.000 0.228 339 S C 1.889 176.555 174.600 0.110 0.000 1.027 339 S CA 1.079 59.307 58.200 0.048 0.000 0.991 339 S CB -0.220 62.963 63.200 -0.028 0.000 0.823 339 S HN 0.348 nan 8.310 nan 0.000 0.469 340 L N 0.536 121.787 121.223 0.047 0.000 2.093 340 L HA -0.074 4.731 4.340 0.775 0.000 0.208 340 L C 2.724 179.774 176.870 0.299 0.000 1.085 340 L CA 1.450 56.314 54.840 0.040 0.000 0.755 340 L CB -0.907 40.944 42.059 -0.347 0.000 0.904 340 L HN 0.322 nan 8.230 nan 0.000 0.435 341 T N -1.448 113.359 114.554 0.420 0.000 2.737 341 T HA -0.234 4.581 4.350 0.775 0.000 0.265 341 T C 1.706 176.625 174.700 0.365 0.000 1.038 341 T CA 1.210 63.645 62.100 0.558 0.000 1.144 341 T CB -0.378 68.938 68.868 0.747 0.000 0.866 341 T HN 0.226 nan 8.240 nan 0.000 0.434 342 Y N 2.547 122.919 120.300 0.118 0.000 2.114 342 Y HA -0.251 4.766 4.550 0.778 0.000 0.282 342 Y C 2.122 177.940 175.900 -0.137 0.000 1.165 342 Y CA 1.647 59.553 58.100 -0.323 0.000 1.148 342 Y CB -0.548 37.649 38.460 -0.438 0.000 0.972 342 Y HN 0.180 nan 8.280 nan 0.000 0.504 343 D N -0.137 120.276 120.400 0.022 0.000 2.104 343 D HA -0.180 4.925 4.640 0.775 0.000 0.194 343 D C 2.053 178.343 176.300 -0.017 0.000 0.994 343 D CA 1.619 55.610 54.000 -0.014 0.000 0.830 343 D CB -0.283 40.559 40.800 0.071 0.000 0.959 343 D HN 0.442 nan 8.370 nan 0.000 0.452 344 E N 0.466 120.711 120.200 0.075 0.000 2.118 344 E HA -0.105 4.710 4.350 0.775 0.000 0.195 344 E C 2.456 179.086 176.600 0.051 0.000 0.992 344 E CA 0.311 56.763 56.400 0.088 0.000 0.804 344 E CB -0.296 29.476 29.700 0.120 0.000 0.741 344 E HN 0.195 nan 8.360 nan 0.000 0.458 345 V N 1.724 121.617 119.914 -0.034 0.000 2.261 345 V HA -0.239 4.346 4.120 0.775 0.000 0.246 345 V C 2.372 178.416 176.094 -0.084 0.000 1.047 345 V CA 1.270 63.525 62.300 -0.075 0.000 1.015 345 V CB -0.407 31.312 31.823 -0.173 0.000 0.642 345 V HN 0.175 nan 8.190 nan 0.000 0.446 346 I N 1.424 121.839 120.570 -0.259 0.000 2.208 346 I HA -0.182 4.453 4.170 0.775 0.000 0.245 346 I C 2.564 178.658 176.117 -0.038 0.000 1.097 346 I CA 2.289 63.469 61.300 -0.201 0.000 1.363 346 I CB -1.502 36.305 38.000 -0.322 0.000 1.051 346 I HN 0.549 nan 8.210 nan 0.000 0.413 347 S N -0.081 115.618 115.700 -0.001 0.000 2.607 347 S HA -0.049 4.886 4.470 0.775 0.000 0.224 347 S C 0.812 175.459 174.600 0.079 0.000 0.969 347 S CA -0.421 57.799 58.200 0.034 0.000 0.927 347 S CB -0.995 62.226 63.200 0.035 0.000 0.772 347 S HN 0.211 nan 8.310 nan 0.000 0.533 348 F N 3.129 123.071 119.950 -0.014 0.000 2.578 348 F HA 0.372 5.355 4.527 0.760 0.000 0.381 348 F C -0.352 175.455 175.800 0.011 0.000 1.069 348 F CA -0.509 57.495 58.000 0.007 0.000 1.231 348 F CB 0.579 39.589 39.000 0.018 0.000 1.086 348 F HN -0.066 nan 8.300 nan 0.000 0.564 349 V N 8.763 128.217 119.914 -0.767 0.000 2.357 349 V HA 0.320 4.905 4.120 0.775 0.000 0.284 349 V C -1.891 173.560 176.094 -1.071 0.000 1.018 349 V CA -1.709 60.188 62.300 -0.672 0.000 0.841 349 V CB 0.993 32.621 31.823 -0.325 0.000 0.991 349 V HN 0.671 nan 8.190 nan 0.000 0.437 350 P HA 0.250 nan 4.420 nan 0.000 0.270 350 P C -2.505 174.663 177.300 -0.221 0.000 1.223 350 P CA -1.058 61.794 63.100 -0.413 0.000 0.785 350 P CB -0.143 31.557 31.700 -0.000 0.000 0.923 351 P HA 0.261 nan 4.420 nan 0.000 0.272 351 P C -2.348 174.934 177.300 -0.030 0.000 1.230 351 P CA -1.123 61.950 63.100 -0.045 0.000 0.788 351 P CB -1.012 30.696 31.700 0.014 0.000 0.949 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 352 P CB 0.000 31.689 31.700 -0.018 0.000 0.726