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 3hub_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKSQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDSE LKILDFGXXX XXXXXXXXXX XTRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSLESRDLL 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 0.055 0.000 1.382 4 E CA 0.000 56.423 56.400 0.039 0.000 0.976 4 E CB 0.000 29.719 29.700 0.032 0.000 0.812 5 R N 2.415 122.965 120.500 0.083 0.000 2.537 5 R HA 0.214 4.586 4.340 0.053 0.000 0.281 5 R C -1.615 174.765 176.300 0.134 0.000 0.988 5 R CA -0.397 55.787 56.100 0.139 0.000 1.077 5 R CB -0.022 30.374 30.300 0.160 0.000 0.932 5 R HN 0.538 nan 8.270 nan 0.000 0.409 6 P HA 0.036 nan 4.420 nan 0.000 0.271 6 P C -0.759 176.616 177.300 0.126 0.000 1.233 6 P CA -0.182 62.922 63.100 0.006 0.000 0.789 6 P CB 0.348 31.910 31.700 -0.230 0.000 0.951 7 T N 1.677 116.264 114.554 0.055 0.000 2.834 7 T HA 0.249 4.631 4.350 0.053 0.000 0.298 7 T C 0.150 174.911 174.700 0.101 0.000 0.966 7 T CA 0.372 62.551 62.100 0.132 0.000 1.141 7 T CB -0.437 68.477 68.868 0.077 0.000 0.905 7 T HN 0.100 nan 8.240 nan 0.000 0.535 8 F N 2.326 122.293 119.950 0.028 0.000 2.408 8 F HA 0.589 5.147 4.527 0.053 0.000 0.325 8 F C 0.162 176.040 175.800 0.129 0.000 1.082 8 F CA -1.124 56.883 58.000 0.012 0.000 1.032 8 F CB 0.991 39.972 39.000 -0.031 0.000 1.259 8 F HN 0.594 nan 8.300 nan 0.000 0.503 9 Y N -1.592 118.804 120.300 0.161 0.000 2.545 9 Y HA 0.874 5.456 4.550 0.054 0.000 0.348 9 Y C -0.490 175.506 175.900 0.160 0.000 1.002 9 Y CA -1.745 56.431 58.100 0.127 0.000 1.039 9 Y CB 0.471 38.971 38.460 0.068 0.000 1.271 9 Y HN 0.664 nan 8.280 nan 0.000 0.467 10 R N 2.115 122.740 120.500 0.208 0.000 2.407 10 R HA 0.759 5.131 4.340 0.053 0.000 0.303 10 R C -1.228 175.189 176.300 0.194 0.000 0.981 10 R CA -0.614 55.574 56.100 0.147 0.000 0.905 10 R CB 1.330 31.717 30.300 0.146 0.000 1.099 10 R HN 0.928 nan 8.270 nan 0.000 0.459 11 Q N 1.306 121.204 119.800 0.162 0.000 2.313 11 Q HA 0.198 4.570 4.340 0.053 0.000 0.255 11 Q C -1.222 174.854 176.000 0.126 0.000 0.944 11 Q CA -0.504 55.398 55.803 0.164 0.000 0.881 11 Q CB 1.671 30.539 28.738 0.217 0.000 1.375 11 Q HN 0.887 nan 8.270 nan 0.000 0.422 12 E N 4.494 124.753 120.200 0.098 0.000 2.417 12 E HA 0.304 4.686 4.350 0.053 0.000 0.261 12 E C -1.490 175.098 176.600 -0.019 0.000 1.000 12 E CA 0.242 56.690 56.400 0.080 0.000 0.919 12 E CB 0.502 30.242 29.700 0.067 0.000 0.955 12 E HN 0.535 nan 8.360 nan 0.000 0.455 13 L N 4.378 125.550 121.223 -0.083 0.000 2.482 13 L HA 0.277 4.649 4.340 0.053 0.000 0.263 13 L C -0.003 176.752 176.870 -0.191 0.000 0.957 13 L CA -0.686 53.946 54.840 -0.347 0.000 0.836 13 L CB 1.830 43.323 42.059 -0.943 0.000 1.324 13 L HN 0.832 nan 8.230 nan 0.000 0.406 14 N N 1.798 120.425 118.700 -0.120 0.000 2.693 14 N HA -0.253 4.519 4.740 0.053 0.000 0.249 14 N C -0.544 175.030 175.510 0.106 0.000 1.119 14 N CA 1.019 54.091 53.050 0.037 0.000 0.717 14 N CB -0.724 37.850 38.487 0.145 0.000 1.071 14 N HN 0.637 nan 8.380 nan 0.000 0.555 15 K N -1.978 118.469 120.400 0.078 0.000 3.117 15 K HA -0.222 4.130 4.320 0.053 0.000 0.269 15 K C -0.282 176.390 176.600 0.121 0.000 1.098 15 K CA 1.319 57.655 56.287 0.082 0.000 0.785 15 K CB -1.815 30.718 32.500 0.054 0.000 1.242 15 K HN 0.595 nan 8.250 nan 0.000 0.491 16 T N -2.779 111.897 114.554 0.204 0.000 2.864 16 T HA 0.598 4.980 4.350 0.053 0.000 0.299 16 T C -0.482 174.417 174.700 0.331 0.000 1.166 16 T CA -1.187 61.053 62.100 0.232 0.000 1.007 16 T CB 1.543 70.540 68.868 0.215 0.000 1.219 16 T HN 0.058 nan 8.240 nan 0.000 0.506 17 I N 3.070 123.798 120.570 0.264 0.000 2.294 17 I HA 0.237 4.439 4.170 0.053 0.000 0.295 17 I C -0.414 175.939 176.117 0.393 0.000 1.098 17 I CA -0.511 60.956 61.300 0.279 0.000 1.277 17 I CB -0.402 37.702 38.000 0.172 0.000 1.434 17 I HN 0.665 nan 8.210 nan 0.000 0.498 18 W N 5.466 126.841 121.300 0.126 0.000 2.218 18 W HA 0.284 4.976 4.660 0.053 0.000 0.326 18 W C 0.767 177.321 176.519 0.058 0.000 1.276 18 W CA -0.453 57.000 57.345 0.180 0.000 1.210 18 W CB 0.270 29.826 29.460 0.160 0.000 1.143 18 W HN 0.412 nan 8.180 nan 0.000 0.563 19 E N 2.410 122.732 120.200 0.202 0.000 2.235 19 E HA 0.428 4.810 4.350 0.053 0.000 0.252 19 E C -1.307 175.321 176.600 0.046 0.000 0.886 19 E CA -0.475 55.990 56.400 0.108 0.000 0.767 19 E CB 1.161 30.963 29.700 0.170 0.000 1.205 19 E HN 0.321 nan 8.360 nan 0.000 0.421 20 V N 1.403 121.194 119.914 -0.205 0.000 2.864 20 V HA 0.710 4.862 4.120 0.053 0.000 0.314 20 V C -2.751 172.903 176.094 -0.734 0.000 1.073 20 V CA -2.858 59.176 62.300 -0.443 0.000 0.956 20 V CB 1.522 33.215 31.823 -0.218 0.000 1.023 20 V HN 0.472 nan 8.190 nan 0.000 0.435 21 P HA 0.127 nan 4.420 nan 0.000 0.267 21 P C 0.772 177.877 177.300 -0.325 0.000 1.200 21 P CA 0.126 62.621 63.100 -1.008 0.000 0.772 21 P CB 0.422 31.498 31.700 -1.040 0.000 0.855 22 E N 4.413 124.529 120.200 -0.140 0.000 2.265 22 E HA -0.258 4.124 4.350 0.053 0.000 0.196 22 E C 1.545 178.100 176.600 -0.075 0.000 0.996 22 E CA 0.707 57.147 56.400 0.067 0.000 0.832 22 E CB -0.491 29.201 29.700 -0.013 0.000 0.756 22 E HN 0.419 nan 8.360 nan 0.000 0.491 23 R N 0.920 121.251 120.500 -0.282 0.000 2.154 23 R HA -0.187 4.185 4.340 0.053 0.000 0.248 23 R C 0.120 176.170 176.300 -0.415 0.000 1.155 23 R CA 1.163 57.010 56.100 -0.422 0.000 0.979 23 R CB -0.937 28.973 30.300 -0.651 0.000 0.869 23 R HN 0.240 nan 8.270 nan 0.000 0.452 24 Y N 2.005 122.287 120.300 -0.031 0.000 2.383 24 Y HA 0.264 4.846 4.550 0.054 0.000 0.344 24 Y C 0.297 176.302 175.900 0.175 0.000 0.986 24 Y CA -0.904 57.221 58.100 0.042 0.000 1.175 24 Y CB 1.028 39.504 38.460 0.027 0.000 1.152 24 Y HN 0.022 nan 8.280 nan 0.000 0.511 25 Q N 2.549 122.522 119.800 0.288 0.000 2.348 25 Q HA 0.304 4.676 4.340 0.053 0.000 0.271 25 Q C -0.264 175.875 176.000 0.232 0.000 1.067 25 Q CA -0.797 55.144 55.803 0.230 0.000 0.839 25 Q CB 1.830 30.682 28.738 0.190 0.000 1.354 25 Q HN 0.755 nan 8.270 nan 0.000 0.447 26 N N 0.651 119.451 118.700 0.166 0.000 2.780 26 N HA -0.178 4.594 4.740 0.053 0.000 0.247 26 N C -1.040 174.531 175.510 0.102 0.000 1.076 26 N CA 0.256 53.374 53.050 0.114 0.000 0.688 26 N CB -1.286 37.259 38.487 0.096 0.000 0.957 26 N HN 0.385 nan 8.380 nan 0.000 0.551 27 L N 1.080 122.364 121.223 0.101 0.000 2.418 27 L HA 0.218 4.590 4.340 0.053 0.000 0.274 27 L C 0.910 177.753 176.870 -0.045 0.000 1.135 27 L CA 0.570 55.426 54.840 0.027 0.000 0.870 27 L CB 0.951 43.003 42.059 -0.012 0.000 1.154 27 L HN 0.366 nan 8.230 nan 0.000 0.462 28 S N 4.174 119.846 115.700 -0.048 0.000 2.547 28 S HA 0.740 5.242 4.470 0.053 0.000 0.281 28 S C -2.837 171.720 174.600 -0.072 0.000 1.118 28 S CA -1.667 56.492 58.200 -0.068 0.000 0.947 28 S CB 2.047 65.232 63.200 -0.025 0.000 1.053 28 S HN 0.233 nan 8.310 nan 0.000 0.482 29 P HA 0.222 nan 4.420 nan 0.000 0.266 29 P C -0.502 176.803 177.300 0.008 0.000 1.193 29 P CA -0.212 62.858 63.100 -0.051 0.000 0.770 29 P CB 0.454 32.123 31.700 -0.052 0.000 0.836 30 V N -1.556 118.389 119.914 0.051 0.000 3.078 30 V HA 0.850 5.002 4.120 0.053 0.000 0.311 30 V C 0.906 177.100 176.094 0.167 0.000 1.138 30 V CA -0.247 62.102 62.300 0.080 0.000 1.007 30 V CB 1.126 32.980 31.823 0.052 0.000 1.045 30 V HN 0.775 nan 8.190 nan 0.000 0.432 31 G N 1.092 110.019 108.800 0.212 0.000 2.189 31 G HA2 -0.238 3.754 3.960 0.053 0.000 0.267 31 G HA3 -0.238 3.754 3.960 0.053 0.000 0.267 31 G C 0.657 175.636 174.900 0.132 0.000 0.975 31 G CA 0.680 45.999 45.100 0.366 0.000 0.644 31 G HN 2.100 nan 8.290 nan 0.000 0.537 32 S N -1.290 114.462 115.700 0.087 0.000 3.410 32 S HA 0.044 4.546 4.470 0.053 0.000 0.369 32 S C 2.520 177.118 174.600 -0.004 0.000 0.961 32 S CA 2.077 60.295 58.200 0.031 0.000 1.248 32 S CB -1.379 61.829 63.200 0.013 0.000 0.914 32 S HN 2.664 nan 8.310 nan 0.000 0.497 33 G N -0.330 108.481 108.800 0.018 0.000 2.184 33 G HA2 -0.247 3.745 3.960 0.053 0.000 0.264 33 G HA3 -0.247 3.745 3.960 0.053 0.000 0.264 33 G C 0.845 175.681 174.900 -0.105 0.000 0.975 33 G CA 0.760 45.853 45.100 -0.013 0.000 0.642 33 G HN 1.667 nan 8.290 nan 0.000 0.536 34 A N -1.057 121.613 122.820 -0.250 0.000 2.168 34 A HA 0.413 4.765 4.320 0.053 0.000 0.215 34 A C 1.646 178.839 177.584 -0.652 0.000 1.152 34 A CA 1.932 53.665 52.037 -0.506 0.000 0.716 34 A CB -0.262 18.306 19.000 -0.721 0.000 0.794 34 A HN 0.789 nan 8.150 nan 0.000 0.465 35 Y N -1.555 118.739 120.300 -0.009 0.000 2.453 35 Y HA 0.440 5.022 4.550 0.054 0.000 0.247 35 Y C 1.452 177.340 175.900 -0.021 0.000 1.124 35 Y CA -0.072 58.020 58.100 -0.014 0.000 1.243 35 Y CB 0.272 38.733 38.460 0.000 0.000 1.213 35 Y HN 0.466 nan 8.280 nan 0.000 0.523 36 G N 0.006 108.849 108.800 0.071 0.000 2.378 36 G HA2 -0.160 3.833 3.960 0.053 0.000 0.198 36 G HA3 -0.160 3.833 3.960 0.053 0.000 0.198 36 G C -0.777 174.176 174.900 0.089 0.000 1.223 36 G CA -0.448 44.678 45.100 0.043 0.000 1.088 36 G HN 0.058 nan 8.290 nan 0.000 0.530 37 S N 0.064 115.818 115.700 0.090 0.000 2.642 37 S HA 0.584 5.086 4.470 0.053 0.000 0.309 37 S C -0.114 174.691 174.600 0.342 0.000 1.125 37 S CA -0.141 58.187 58.200 0.215 0.000 1.055 37 S CB -0.215 63.096 63.200 0.185 0.000 1.157 37 S HN 1.261 nan 8.310 nan 0.000 0.513 38 V N 4.618 124.719 119.914 0.312 0.000 2.604 38 V HA 0.552 4.704 4.120 0.053 0.000 0.305 38 V C -0.241 175.972 176.094 0.197 0.000 1.043 38 V CA -0.837 61.638 62.300 0.292 0.000 0.888 38 V CB 1.621 33.548 31.823 0.173 0.000 0.995 38 V HN 0.831 nan 8.190 nan 0.000 0.429 39 C N 3.147 122.552 119.300 0.174 0.000 2.507 39 C HA 0.828 5.320 4.460 0.053 0.000 0.319 39 C C 0.801 175.824 174.990 0.055 0.000 1.208 39 C CA -0.923 58.100 59.018 0.010 0.000 1.619 39 C CB 1.227 28.860 27.740 -0.178 0.000 2.230 39 C HN 1.042 nan 8.230 nan 0.000 0.492 40 A N 2.154 124.995 122.820 0.036 0.000 2.462 40 A HA 0.670 5.022 4.320 0.053 0.000 0.243 40 A C 0.187 177.822 177.584 0.086 0.000 1.076 40 A CA 0.450 52.521 52.037 0.058 0.000 0.773 40 A CB 0.129 19.160 19.000 0.052 0.000 1.010 40 A HN 1.621 nan 8.150 nan 0.000 0.493 41 A N 0.897 123.794 122.820 0.128 0.000 2.609 41 A HA 0.677 5.029 4.320 0.053 0.000 0.291 41 A C -1.315 176.433 177.584 0.272 0.000 1.096 41 A CA -0.471 51.682 52.037 0.193 0.000 0.684 41 A CB 0.860 19.980 19.000 0.201 0.000 1.282 41 A HN 1.306 nan 8.150 nan 0.000 0.412 42 F N 1.517 121.548 119.950 0.135 0.000 2.411 42 F HA 0.500 5.059 4.527 0.053 0.000 0.352 42 F C -0.250 175.641 175.800 0.152 0.000 1.123 42 F CA -0.933 57.136 58.000 0.116 0.000 1.044 42 F CB 1.302 40.342 39.000 0.066 0.000 1.135 42 F HN 0.538 nan 8.300 nan 0.000 0.461 43 D N 3.954 124.078 120.400 -0.459 0.000 2.393 43 D HA 0.076 4.748 4.640 0.053 0.000 0.232 43 D C 1.303 177.150 176.300 -0.755 0.000 1.192 43 D CA 0.127 53.897 54.000 -0.383 0.000 0.882 43 D CB 1.172 41.890 40.800 -0.136 0.000 1.038 43 D HN 0.699 nan 8.370 nan 0.000 0.499 44 T N 1.362 115.630 114.554 -0.478 0.000 2.881 44 T HA -0.211 4.171 4.350 0.053 0.000 0.270 44 T C 1.666 176.223 174.700 -0.239 0.000 1.068 44 T CA 1.221 63.148 62.100 -0.289 0.000 1.131 44 T CB -0.010 68.808 68.868 -0.083 0.000 0.871 44 T HN 0.422 nan 8.240 nan 0.000 0.479 45 K N 1.452 121.690 120.400 -0.270 0.000 2.031 45 K HA -0.084 4.268 4.320 0.053 0.000 0.205 45 K C 2.407 178.922 176.600 -0.142 0.000 1.049 45 K CA 1.743 57.916 56.287 -0.189 0.000 0.939 45 K CB -0.333 32.042 32.500 -0.209 0.000 0.717 45 K HN 0.541 nan 8.250 nan 0.000 0.438 46 T N -4.013 110.442 114.554 -0.166 0.000 3.037 46 T HA 0.230 4.612 4.350 0.053 0.000 0.251 46 T C 1.328 175.965 174.700 -0.105 0.000 1.079 46 T CA 0.438 62.475 62.100 -0.104 0.000 1.067 46 T CB 0.386 69.212 68.868 -0.069 0.000 0.948 46 T HN 0.413 nan 8.240 nan 0.000 0.496 47 G N 1.321 109.980 108.800 -0.235 0.000 2.148 47 G HA2 -0.196 3.796 3.960 0.053 0.000 0.254 47 G HA3 -0.196 3.796 3.960 0.053 0.000 0.254 47 G C -0.133 174.724 174.900 -0.073 0.000 0.981 47 G CA 0.256 45.267 45.100 -0.148 0.000 0.670 47 G HN 0.634 nan 8.290 nan 0.000 0.528 48 L N 0.045 121.150 121.223 -0.196 0.000 2.343 48 L HA 0.582 4.954 4.340 0.053 0.000 0.275 48 L C 1.121 178.002 176.870 0.019 0.000 1.056 48 L CA -1.032 53.810 54.840 0.003 0.000 0.804 48 L CB 1.108 43.182 42.059 0.026 0.000 1.203 48 L HN 0.070 nan 8.230 nan 0.000 0.440 49 R N 1.819 122.434 120.500 0.193 0.000 2.308 49 R HA 0.507 4.879 4.340 0.053 0.000 0.305 49 R C -0.743 175.640 176.300 0.138 0.000 1.053 49 R CA -0.398 55.835 56.100 0.222 0.000 0.957 49 R CB 1.363 31.791 30.300 0.212 0.000 1.022 49 R HN 0.489 nan 8.270 nan 0.000 0.461 50 V N -1.056 118.925 119.914 0.112 0.000 3.102 50 V HA 0.911 5.063 4.120 0.053 0.000 0.312 50 V C -0.750 175.367 176.094 0.039 0.000 1.135 50 V CA -1.210 61.123 62.300 0.055 0.000 1.022 50 V CB 2.072 33.916 31.823 0.035 0.000 1.056 50 V HN 0.786 nan 8.190 nan 0.000 0.436 51 A N 1.852 124.674 122.820 0.005 0.000 2.303 51 A HA 0.843 5.195 4.320 0.053 0.000 0.320 51 A C -0.662 176.917 177.584 -0.009 0.000 1.192 51 A CA -0.657 51.386 52.037 0.009 0.000 0.821 51 A CB 1.407 20.399 19.000 -0.012 0.000 1.188 51 A HN 1.366 nan 8.150 nan 0.000 0.492 52 V N 2.984 122.928 119.914 0.051 0.000 2.370 52 V HA 0.390 4.542 4.120 0.053 0.000 0.283 52 V C 0.201 176.409 176.094 0.191 0.000 1.023 52 V CA -0.554 61.794 62.300 0.081 0.000 0.857 52 V CB 1.269 33.187 31.823 0.159 0.000 0.985 52 V HN 0.876 nan 8.190 nan 0.000 0.443 53 K N 4.442 124.854 120.400 0.020 0.000 2.265 53 K HA 0.409 4.761 4.320 0.053 0.000 0.267 53 K C -0.277 176.136 176.600 -0.312 0.000 0.994 53 K CA -0.689 55.572 56.287 -0.044 0.000 0.860 53 K CB 1.006 33.460 32.500 -0.076 0.000 1.099 53 K HN 0.635 nan 8.250 nan 0.000 0.448 54 K N 6.455 126.494 120.400 -0.601 0.000 2.273 54 K HA 0.174 4.526 4.320 0.053 0.000 0.287 54 K C -0.294 175.889 176.600 -0.696 0.000 1.089 54 K CA -0.449 55.157 56.287 -1.136 0.000 0.909 54 K CB 0.401 31.836 32.500 -1.775 0.000 1.123 54 K HN 0.625 nan 8.250 nan 0.000 0.473 55 L N 3.434 124.273 121.223 -0.639 0.000 2.514 55 L HA -0.021 4.351 4.340 0.053 0.000 0.280 55 L C 0.494 177.096 176.870 -0.446 0.000 1.223 55 L CA 0.133 54.700 54.840 -0.455 0.000 0.864 55 L CB 0.671 42.466 42.059 -0.440 0.000 1.118 55 L HN 0.734 nan 8.230 nan 0.000 0.494 56 S N 3.301 118.810 115.700 -0.318 0.000 2.437 56 S HA 0.469 4.971 4.470 0.053 0.000 0.305 56 S C 0.125 174.540 174.600 -0.308 0.000 1.109 56 S CA -0.974 57.061 58.200 -0.275 0.000 1.099 56 S CB 1.495 64.593 63.200 -0.170 0.000 1.004 56 S HN 0.715 nan 8.310 nan 0.000 0.475 57 R N 0.158 120.444 120.500 -0.357 0.000 3.333 57 R HA -0.105 4.267 4.340 0.053 0.000 0.256 57 R C -2.149 173.807 176.300 -0.573 0.000 1.010 57 R CA 0.596 56.415 56.100 -0.469 0.000 0.680 57 R CB -2.382 27.558 30.300 -0.601 0.000 1.102 57 R HN 0.590 nan 8.270 nan 0.000 0.440 58 P HA -0.096 nan 4.420 nan 0.000 0.222 58 P C 0.400 177.270 177.300 -0.716 0.000 1.153 58 P CA 1.157 63.804 63.100 -0.755 0.000 0.798 58 P CB 0.105 31.095 31.700 -1.184 0.000 0.796 59 F N -0.437 119.419 119.950 -0.156 0.000 2.850 59 F HA 0.351 4.911 4.527 0.054 0.000 0.329 59 F C 2.073 177.820 175.800 -0.088 0.000 1.182 59 F CA -0.766 57.183 58.000 -0.084 0.000 1.270 59 F CB -0.671 38.269 39.000 -0.100 0.000 0.979 59 F HN -0.107 nan 8.300 nan 0.000 0.506 60 Q N 1.175 120.937 119.800 -0.064 0.000 2.187 60 Q HA 0.022 4.394 4.340 0.053 0.000 0.199 60 Q C 0.475 176.492 176.000 0.028 0.000 0.957 60 Q CA 1.269 57.014 55.803 -0.096 0.000 0.857 60 Q CB 0.396 28.933 28.738 -0.335 0.000 0.929 60 Q HN 0.340 nan 8.270 nan 0.000 0.453 61 S N -2.191 113.579 115.700 0.115 0.000 2.671 61 S HA 0.357 4.859 4.470 0.053 0.000 0.277 61 S C 0.563 175.249 174.600 0.143 0.000 1.165 61 S CA -0.824 57.458 58.200 0.137 0.000 0.822 61 S CB 0.187 63.490 63.200 0.173 0.000 1.150 61 S HN 0.203 nan 8.310 nan 0.000 0.479 62 I N 0.674 121.318 120.570 0.122 0.000 2.226 62 I HA -0.136 4.066 4.170 0.053 0.000 0.245 62 I C 1.596 177.729 176.117 0.027 0.000 1.100 62 I CA 1.124 62.513 61.300 0.148 0.000 1.374 62 I CB -0.167 37.934 38.000 0.168 0.000 1.057 62 I HN 0.593 nan 8.210 nan 0.000 0.413 63 I N -0.202 120.357 120.570 -0.018 0.000 2.353 63 I HA -0.235 3.967 4.170 0.053 0.000 0.248 63 I C 2.381 178.378 176.117 -0.201 0.000 1.119 63 I CA 1.615 62.837 61.300 -0.130 0.000 1.417 63 I CB -1.595 36.327 38.000 -0.130 0.000 1.078 63 I HN 0.273 nan 8.210 nan 0.000 0.421 64 H N 0.978 119.975 119.070 -0.122 0.000 2.267 64 H HA -0.125 4.464 4.556 0.055 0.000 0.297 64 H C 2.338 177.558 175.328 -0.180 0.000 1.080 64 H CA 2.195 58.154 56.048 -0.149 0.000 1.278 64 H CB -0.030 29.657 29.762 -0.125 0.000 1.365 64 H HN 0.314 nan 8.280 nan 0.000 0.489 65 A N 0.976 123.824 122.820 0.046 0.000 1.884 65 A HA -0.320 4.032 4.320 0.053 0.000 0.219 65 A C 2.162 179.582 177.584 -0.273 0.000 1.197 65 A CA 2.208 54.295 52.037 0.083 0.000 0.637 65 A CB -0.692 18.484 19.000 0.293 0.000 0.827 65 A HN 0.431 nan 8.150 nan 0.000 0.450 66 K N -0.884 119.052 120.400 -0.772 0.000 2.063 66 K HA -0.182 4.170 4.320 0.053 0.000 0.208 66 K C 2.312 178.566 176.600 -0.576 0.000 1.048 66 K CA 1.751 57.244 56.287 -1.323 0.000 0.928 66 K CB -0.146 31.714 32.500 -1.066 0.000 0.713 66 K HN 0.410 nan 8.250 nan 0.000 0.442 67 R N -0.494 119.803 120.500 -0.339 0.000 2.115 67 R HA -0.030 4.342 4.340 0.053 0.000 0.226 67 R C 2.205 178.417 176.300 -0.146 0.000 1.100 67 R CA 1.664 57.635 56.100 -0.214 0.000 0.980 67 R CB -0.137 30.034 30.300 -0.214 0.000 0.875 67 R HN 0.221 nan 8.270 nan 0.000 0.445 68 T N -0.124 114.353 114.554 -0.127 0.000 2.708 68 T HA -0.221 4.161 4.350 0.053 0.000 0.266 68 T C 1.387 176.107 174.700 0.033 0.000 1.037 68 T CA 1.565 63.611 62.100 -0.089 0.000 1.146 68 T CB -0.422 68.351 68.868 -0.157 0.000 0.865 68 T HN 0.343 nan 8.240 nan 0.000 0.435 69 Y N 2.101 122.378 120.300 -0.038 0.000 2.181 69 Y HA -0.140 4.441 4.550 0.052 0.000 0.288 69 Y C 2.704 178.635 175.900 0.052 0.000 1.146 69 Y CA 1.654 59.803 58.100 0.081 0.000 1.164 69 Y CB -0.163 38.388 38.460 0.150 0.000 0.982 69 Y HN -0.013 nan 8.280 nan 0.000 0.515 70 R N 0.532 121.054 120.500 0.037 0.000 2.070 70 R HA -0.215 4.157 4.340 0.053 0.000 0.233 70 R C 2.385 178.648 176.300 -0.062 0.000 1.137 70 R CA 1.988 58.080 56.100 -0.014 0.000 0.945 70 R CB -0.526 29.767 30.300 -0.011 0.000 0.845 70 R HN 0.538 nan 8.270 nan 0.000 0.430 71 E N 0.511 120.658 120.200 -0.089 0.000 2.058 71 E HA -0.229 4.153 4.350 0.053 0.000 0.194 71 E C 2.132 178.682 176.600 -0.082 0.000 0.997 71 E CA 1.298 57.629 56.400 -0.116 0.000 0.801 71 E CB -0.119 29.499 29.700 -0.138 0.000 0.746 71 E HN 0.408 nan 8.360 nan 0.000 0.450 72 L N 0.596 121.777 121.223 -0.069 0.000 1.989 72 L HA -0.233 4.139 4.340 0.053 0.000 0.211 72 L C 2.723 179.577 176.870 -0.026 0.000 1.071 72 L CA 1.534 56.346 54.840 -0.047 0.000 0.749 72 L CB -0.270 41.781 42.059 -0.013 0.000 0.890 72 L HN 0.198 nan 8.230 nan 0.000 0.431 73 R N -0.526 119.922 120.500 -0.088 0.000 2.081 73 R HA -0.173 4.199 4.340 0.053 0.000 0.235 73 R C 2.258 178.649 176.300 0.153 0.000 1.131 73 R CA 1.182 57.284 56.100 0.003 0.000 0.960 73 R CB -0.424 29.811 30.300 -0.108 0.000 0.856 73 R HN 0.387 nan 8.270 nan 0.000 0.436 74 L N 0.821 122.086 121.223 0.070 0.000 1.971 74 L HA -0.259 4.113 4.340 0.053 0.000 0.215 74 L C 2.517 179.500 176.870 0.188 0.000 1.072 74 L CA 1.551 56.389 54.840 -0.002 0.000 0.758 74 L CB -0.513 41.529 42.059 -0.028 0.000 0.889 74 L HN 0.240 nan 8.230 nan 0.000 0.433 75 L N -0.537 120.792 121.223 0.176 0.000 2.042 75 L HA -0.281 4.091 4.340 0.053 0.000 0.210 75 L C 2.632 179.620 176.870 0.196 0.000 1.076 75 L CA 1.477 56.447 54.840 0.217 0.000 0.749 75 L CB -0.516 41.606 42.059 0.105 0.000 0.893 75 L HN 0.255 nan 8.230 nan 0.000 0.432 76 K N -1.114 119.397 120.400 0.186 0.000 2.147 76 K HA -0.234 4.118 4.320 0.053 0.000 0.205 76 K C 2.046 178.795 176.600 0.249 0.000 1.049 76 K CA 1.408 57.843 56.287 0.246 0.000 0.936 76 K CB -0.165 32.481 32.500 0.244 0.000 0.722 76 K HN 0.320 nan 8.250 nan 0.000 0.446 77 H N -0.301 118.861 119.070 0.154 0.000 2.448 77 H HA 0.111 4.699 4.556 0.054 0.000 0.292 77 H C 0.125 175.544 175.328 0.152 0.000 1.035 77 H CA 0.512 56.649 56.048 0.149 0.000 1.349 77 H CB 0.343 30.177 29.762 0.118 0.000 1.425 77 H HN -0.094 nan 8.280 nan 0.000 0.539 78 M N 2.186 121.890 119.600 0.175 0.000 2.341 78 M HA 0.137 4.649 4.480 0.053 0.000 0.336 78 M C -0.739 175.593 176.300 0.054 0.000 1.489 78 M CA 0.614 55.989 55.300 0.126 0.000 1.278 78 M CB 0.257 32.806 32.600 -0.086 0.000 1.657 78 M HN 0.163 nan 8.290 nan 0.000 0.455 79 K N 3.084 123.501 120.400 0.028 0.000 2.579 79 K HA 0.475 4.827 4.320 0.053 0.000 0.225 79 K C -1.076 175.361 176.600 -0.271 0.000 0.992 79 K CA -0.383 55.864 56.287 -0.067 0.000 1.018 79 K CB 1.283 33.777 32.500 -0.010 0.000 1.249 79 K HN 0.638 nan 8.250 nan 0.000 0.489 80 H N -0.170 118.642 119.070 -0.430 0.000 3.121 80 H HA 0.069 4.658 4.556 0.055 0.000 0.337 80 H C 0.030 175.160 175.328 -0.330 0.000 1.198 80 H CA -0.435 55.271 56.048 -0.569 0.000 1.274 80 H CB 1.386 30.451 29.762 -1.161 0.000 1.954 80 H HN 0.440 nan 8.280 nan 0.000 0.531 81 E N 2.044 121.957 120.200 -0.478 0.000 2.209 81 E HA -0.155 4.227 4.350 0.053 0.000 0.196 81 E C 0.149 176.683 176.600 -0.111 0.000 0.993 81 E CA 1.361 57.605 56.400 -0.261 0.000 0.819 81 E CB 0.023 29.547 29.700 -0.294 0.000 0.745 81 E HN 0.540 nan 8.360 nan 0.000 0.477 82 N N 0.061 118.826 118.700 0.109 0.000 2.273 82 N HA 0.114 4.886 4.740 0.053 0.000 0.231 82 N C -1.295 174.171 175.510 -0.073 0.000 1.134 82 N CA -0.195 52.862 53.050 0.012 0.000 0.856 82 N CB 1.281 39.748 38.487 -0.034 0.000 1.068 82 N HN -0.161 nan 8.380 nan 0.000 0.510 83 V N 1.244 121.105 119.914 -0.087 0.000 2.733 83 V HA 0.253 4.405 4.120 0.053 0.000 0.306 83 V C -0.342 175.679 176.094 -0.122 0.000 1.084 83 V CA -0.951 61.222 62.300 -0.210 0.000 0.905 83 V CB 2.272 33.854 31.823 -0.402 0.000 1.010 83 V HN 0.110 nan 8.190 nan 0.000 0.424 84 I N 4.123 124.685 120.570 -0.014 0.000 2.664 84 I HA 0.241 4.443 4.170 0.053 0.000 0.284 84 I C 1.069 177.270 176.117 0.140 0.000 1.154 84 I CA 1.165 62.549 61.300 0.139 0.000 1.402 84 I CB 0.288 38.450 38.000 0.271 0.000 1.395 84 I HN 0.827 nan 8.210 nan 0.000 0.545 85 G N 6.931 115.806 108.800 0.125 0.000 3.107 85 G HA2 0.713 4.705 3.960 0.053 0.000 0.232 85 G HA3 0.713 4.705 3.960 0.053 0.000 0.232 85 G C -0.864 174.106 174.900 0.117 0.000 1.339 85 G CA -0.744 44.433 45.100 0.129 0.000 1.033 85 G HN 0.426 nan 8.290 nan 0.000 0.567 86 L N 0.739 122.036 121.223 0.124 0.000 2.313 86 L HA 0.370 4.742 4.340 0.053 0.000 0.283 86 L C 1.043 178.002 176.870 0.149 0.000 1.013 86 L CA -0.578 54.302 54.840 0.067 0.000 0.816 86 L CB 2.072 44.106 42.059 -0.042 0.000 1.236 86 L HN 0.420 nan 8.230 nan 0.000 0.419 87 L N 1.294 122.542 121.223 0.042 0.000 2.131 87 L HA 0.108 4.480 4.340 0.053 0.000 0.206 87 L C 0.159 177.180 176.870 0.253 0.000 1.087 87 L CA 1.022 55.919 54.840 0.095 0.000 0.767 87 L CB 0.011 42.037 42.059 -0.055 0.000 0.917 87 L HN 0.648 nan 8.230 nan 0.000 0.441 88 D N -2.117 118.315 120.400 0.053 0.000 2.623 88 D HA 0.436 5.108 4.640 0.053 0.000 0.241 88 D C -1.625 174.443 176.300 -0.388 0.000 1.241 88 D CA -0.254 53.746 54.000 -0.001 0.000 0.788 88 D CB 2.695 43.696 40.800 0.335 0.000 1.413 88 D HN -0.280 nan 8.370 nan 0.000 0.429 89 V N 2.876 122.518 119.914 -0.452 0.000 2.777 89 V HA 0.872 5.024 4.120 0.053 0.000 0.306 89 V C -1.693 174.423 176.094 0.036 0.000 1.112 89 V CA -0.476 61.628 62.300 -0.328 0.000 0.917 89 V CB 1.104 32.650 31.823 -0.463 0.000 1.018 89 V HN 0.548 nan 8.190 nan 0.000 0.426 90 F N 2.642 122.640 119.950 0.079 0.000 2.662 90 F HA 0.921 5.481 4.527 0.054 0.000 0.312 90 F C -0.669 175.326 175.800 0.325 0.000 1.113 90 F CA -0.650 57.468 58.000 0.197 0.000 0.951 90 F CB 1.828 40.960 39.000 0.220 0.000 1.344 90 F HN 0.552 nan 8.300 nan 0.000 0.462 91 T N 0.586 115.498 114.554 0.597 0.000 2.909 91 T HA 0.529 4.911 4.350 0.053 0.000 0.299 91 T C -2.510 172.440 174.700 0.417 0.000 1.073 91 T CA -1.947 60.496 62.100 0.571 0.000 0.999 91 T CB 1.878 71.116 68.868 0.616 0.000 1.098 91 T HN 0.516 nan 8.240 nan 0.000 0.477 92 P HA 0.267 nan 4.420 nan 0.000 0.242 92 P C -0.135 176.995 177.300 -0.283 0.000 1.197 92 P CA -0.026 62.758 63.100 -0.528 0.000 0.765 92 P CB -0.187 31.318 31.700 -0.325 0.000 0.936 93 A N 0.458 123.306 122.820 0.047 0.000 2.327 93 A HA 0.314 4.666 4.320 0.053 0.000 0.283 93 A C 1.162 178.818 177.584 0.121 0.000 1.127 93 A CA -0.490 51.621 52.037 0.124 0.000 0.810 93 A CB 0.493 19.677 19.000 0.307 0.000 1.066 93 A HN 0.003 nan 8.150 nan 0.000 0.492 94 R N 0.735 121.282 120.500 0.079 0.000 2.254 94 R HA 0.117 4.489 4.340 0.053 0.000 0.195 94 R C 0.336 176.709 176.300 0.122 0.000 0.957 94 R CA 0.978 57.128 56.100 0.083 0.000 1.024 94 R CB 0.094 30.416 30.300 0.036 0.000 0.952 94 R HN 0.792 nan 8.270 nan 0.000 0.484 95 S N -1.134 114.619 115.700 0.089 0.000 2.638 95 S HA 0.199 4.701 4.470 0.053 0.000 0.274 95 S C 0.357 174.755 174.600 -0.337 0.000 1.157 95 S CA -0.942 57.236 58.200 -0.036 0.000 0.826 95 S CB 1.569 64.740 63.200 -0.048 0.000 1.139 95 S HN -0.001 nan 8.310 nan 0.000 0.474 96 L N 1.576 122.407 121.223 -0.652 0.000 2.017 96 L HA -0.022 4.350 4.340 0.053 0.000 0.208 96 L C 2.554 179.237 176.870 -0.311 0.000 1.073 96 L CA 2.313 56.656 54.840 -0.829 0.000 0.745 96 L CB -1.032 40.630 42.059 -0.661 0.000 0.894 96 L HN 0.881 nan 8.230 nan 0.000 0.432 97 E N -0.416 119.670 120.200 -0.189 0.000 2.267 97 E HA -0.266 4.116 4.350 0.053 0.000 0.197 97 E C 1.840 178.413 176.600 -0.044 0.000 0.998 97 E CA 1.521 57.864 56.400 -0.095 0.000 0.830 97 E CB -0.626 29.033 29.700 -0.069 0.000 0.751 97 E HN 0.697 nan 8.360 nan 0.000 0.491 98 E N -0.163 120.022 120.200 -0.024 0.000 2.230 98 E HA -0.015 4.367 4.350 0.053 0.000 0.192 98 E C -0.042 176.630 176.600 0.120 0.000 0.987 98 E CA -0.384 56.038 56.400 0.037 0.000 0.841 98 E CB -0.064 29.665 29.700 0.048 0.000 0.783 98 E HN 0.092 nan 8.360 nan 0.000 0.481 99 F N 2.610 122.512 119.950 -0.081 0.000 2.506 99 F HA -0.094 4.465 4.527 0.053 0.000 0.387 99 F C 0.867 176.699 175.800 0.054 0.000 1.053 99 F CA 0.375 58.379 58.000 0.006 0.000 1.083 99 F CB -0.016 38.916 39.000 -0.114 0.000 1.010 99 F HN -0.056 nan 8.300 nan 0.000 0.551 100 N N 2.895 121.581 118.700 -0.023 0.000 2.430 100 N HA 0.045 4.817 4.740 0.053 0.000 0.235 100 N C -0.696 174.734 175.510 -0.134 0.000 1.108 100 N CA 0.128 53.142 53.050 -0.059 0.000 0.834 100 N CB 0.431 38.912 38.487 -0.010 0.000 1.430 100 N HN 0.454 nan 8.380 nan 0.000 0.463 101 D N 0.867 121.190 120.400 -0.127 0.000 2.457 101 D HA 0.442 5.114 4.640 0.053 0.000 0.240 101 D C -0.597 175.629 176.300 -0.124 0.000 1.041 101 D CA -0.327 53.534 54.000 -0.231 0.000 0.861 101 D CB 3.417 44.086 40.800 -0.219 0.000 1.394 101 D HN -0.305 nan 8.370 nan 0.000 0.473 102 V N 1.899 121.620 119.914 -0.323 0.000 2.588 102 V HA 0.370 4.522 4.120 0.053 0.000 0.304 102 V C -1.286 174.515 176.094 -0.488 0.000 1.042 102 V CA -0.711 61.486 62.300 -0.170 0.000 0.877 102 V CB 1.395 33.144 31.823 -0.123 0.000 0.996 102 V HN 0.417 nan 8.190 nan 0.000 0.425 103 Y N 4.429 124.412 120.300 -0.530 0.000 2.361 103 Y HA 0.711 5.293 4.550 0.054 0.000 0.337 103 Y C -0.193 175.268 175.900 -0.731 0.000 0.965 103 Y CA -0.828 56.806 58.100 -0.777 0.000 1.091 103 Y CB 1.735 39.417 38.460 -1.296 0.000 1.182 103 Y HN 0.416 nan 8.280 nan 0.000 0.450 104 L N 4.029 125.045 121.223 -0.345 0.000 2.329 104 L HA 0.814 5.186 4.340 0.053 0.000 0.279 104 L C -0.848 175.899 176.870 -0.205 0.000 1.014 104 L CA -1.181 53.496 54.840 -0.270 0.000 0.814 104 L CB 1.611 43.548 42.059 -0.203 0.000 1.257 104 L HN 0.291 nan 8.230 nan 0.000 0.424 105 V N 1.369 121.175 119.914 -0.180 0.000 2.540 105 V HA 0.676 4.828 4.120 0.053 0.000 0.302 105 V C -0.070 175.963 176.094 -0.102 0.000 1.035 105 V CA -0.309 61.907 62.300 -0.140 0.000 0.873 105 V CB 1.828 33.564 31.823 -0.145 0.000 0.992 105 V HN 0.873 nan 8.190 nan 0.000 0.428 106 T N 1.384 115.884 114.554 -0.089 0.000 2.812 106 T HA 0.422 4.804 4.350 0.053 0.000 0.294 106 T C -0.754 173.889 174.700 -0.095 0.000 1.159 106 T CA -0.591 61.454 62.100 -0.091 0.000 1.008 106 T CB 1.221 70.087 68.868 -0.003 0.000 1.289 106 T HN 0.745 nan 8.240 nan 0.000 0.514 107 H N 1.645 120.728 119.070 0.023 0.000 3.034 107 H HA 0.107 4.695 4.556 0.053 0.000 0.324 107 H C -0.030 175.301 175.328 0.005 0.000 1.015 107 H CA 0.026 56.087 56.048 0.020 0.000 1.429 107 H CB 0.411 30.182 29.762 0.015 0.000 1.429 107 H HN 0.204 nan 8.280 nan 0.000 0.585 108 L N 5.113 126.417 121.223 0.135 0.000 2.363 108 L HA -0.018 4.354 4.340 0.053 0.000 0.286 108 L C 1.083 177.996 176.870 0.072 0.000 1.106 108 L CA -0.013 54.872 54.840 0.076 0.000 0.859 108 L CB 0.253 42.356 42.059 0.074 0.000 1.223 108 L HN 0.573 nan 8.230 nan 0.000 0.446 109 M N 2.535 122.156 119.600 0.036 0.000 2.287 109 M HA 0.224 4.736 4.480 0.053 0.000 0.266 109 M C 1.696 178.000 176.300 0.006 0.000 1.079 109 M CA 1.065 56.373 55.300 0.013 0.000 1.146 109 M CB -1.098 31.497 32.600 -0.010 0.000 1.374 109 M HN 0.776 nan 8.290 nan 0.000 0.435 110 G N 0.444 109.236 108.800 -0.013 0.000 2.175 110 G HA2 -0.087 3.905 3.960 0.053 0.000 0.244 110 G HA3 -0.087 3.905 3.960 0.053 0.000 0.244 110 G C 0.234 175.132 174.900 -0.003 0.000 0.982 110 G CA 0.465 45.561 45.100 -0.006 0.000 0.641 110 G HN 0.904 nan 8.290 nan 0.000 0.527 111 A N -0.605 122.211 122.820 -0.007 0.000 2.602 111 A HA 0.759 5.111 4.320 0.053 0.000 0.290 111 A C -0.716 176.868 177.584 -0.001 0.000 1.114 111 A CA 0.384 52.426 52.037 0.008 0.000 0.683 111 A CB 1.072 20.085 19.000 0.022 0.000 1.281 111 A HN 0.990 nan 8.150 nan 0.000 0.416 112 D N -0.841 119.570 120.400 0.018 0.000 2.621 112 D HA 0.503 5.175 4.640 0.053 0.000 0.255 112 D C 0.870 177.168 176.300 -0.003 0.000 1.122 112 D CA -0.651 53.354 54.000 0.008 0.000 1.096 112 D CB 0.252 41.075 40.800 0.039 0.000 1.282 112 D HN 0.276 nan 8.370 nan 0.000 0.619 113 L N 0.520 121.726 121.223 -0.029 0.000 1.971 113 L HA -0.184 4.188 4.340 0.053 0.000 0.215 113 L C 1.665 178.525 176.870 -0.016 0.000 1.072 113 L CA 1.924 56.738 54.840 -0.042 0.000 0.758 113 L CB -1.352 40.656 42.059 -0.085 0.000 0.889 113 L HN 0.426 nan 8.230 nan 0.000 0.433 114 N N 0.035 118.732 118.700 -0.005 0.000 2.091 114 N HA -0.254 4.518 4.740 0.053 0.000 0.193 114 N C 1.455 176.984 175.510 0.033 0.000 1.021 114 N CA 1.876 54.940 53.050 0.024 0.000 0.862 114 N CB -0.835 37.673 38.487 0.036 0.000 1.018 114 N HN 0.433 nan 8.380 nan 0.000 0.429 115 N N 0.113 118.833 118.700 0.032 0.000 2.609 115 N HA -0.012 4.760 4.740 0.053 0.000 0.190 115 N C 0.975 176.509 175.510 0.040 0.000 1.157 115 N CA 0.306 53.379 53.050 0.038 0.000 0.918 115 N CB 0.114 38.625 38.487 0.040 0.000 0.978 115 N HN 0.225 nan 8.380 nan 0.000 0.448 116 I N -1.534 119.059 120.570 0.039 0.000 4.592 116 I HA 0.044 4.246 4.170 0.053 0.000 0.329 116 I C 1.305 177.460 176.117 0.064 0.000 1.309 116 I CA 0.060 61.393 61.300 0.056 0.000 1.243 116 I CB 0.661 38.696 38.000 0.059 0.000 1.241 116 I HN -0.028 nan 8.210 nan 0.000 0.434 117 V N -1.943 117.996 119.914 0.042 0.000 3.048 117 V HA 0.268 4.420 4.120 0.053 0.000 0.241 117 V C 0.960 177.083 176.094 0.047 0.000 1.129 117 V CA 0.197 62.521 62.300 0.039 0.000 1.128 117 V CB -0.599 31.230 31.823 0.011 0.000 0.849 117 V HN 0.292 nan 8.190 nan 0.000 0.475 118 K N 1.871 122.299 120.400 0.047 0.000 3.148 118 K HA -0.196 4.156 4.320 0.053 0.000 0.267 118 K C 0.521 177.151 176.600 0.050 0.000 0.996 118 K CA 0.774 57.091 56.287 0.049 0.000 0.737 118 K CB -2.465 30.063 32.500 0.046 0.000 1.308 118 K HN 0.900 nan 8.250 nan 0.000 0.470 119 S N -2.276 113.456 115.700 0.054 0.000 3.380 119 S HA -0.247 4.255 4.470 0.053 0.000 0.300 119 S C 0.237 174.861 174.600 0.040 0.000 1.255 119 S CA 1.307 59.538 58.200 0.052 0.000 0.963 119 S CB -0.836 62.397 63.200 0.054 0.000 1.106 119 S HN 0.525 nan 8.310 nan 0.000 0.629 120 Q N 1.065 120.890 119.800 0.041 0.000 2.222 120 Q HA 0.404 4.776 4.340 0.053 0.000 0.252 120 Q C 0.369 176.392 176.000 0.039 0.000 0.926 120 Q CA -0.466 55.361 55.803 0.040 0.000 0.899 120 Q CB 0.799 29.565 28.738 0.047 0.000 1.250 120 Q HN 0.371 nan 8.270 nan 0.000 0.441 121 K N 1.375 121.798 120.400 0.038 0.000 2.524 121 K HA -0.002 4.350 4.320 0.053 0.000 0.279 121 K C -0.244 176.392 176.600 0.060 0.000 0.993 121 K CA -0.011 56.301 56.287 0.042 0.000 1.030 121 K CB 0.319 32.843 32.500 0.041 0.000 0.891 121 K HN 0.209 nan 8.250 nan 0.000 0.488 122 L N 2.094 123.353 121.223 0.061 0.000 2.375 122 L HA 0.222 4.594 4.340 0.053 0.000 0.268 122 L C 0.772 177.715 176.870 0.122 0.000 1.058 122 L CA -0.170 54.731 54.840 0.102 0.000 0.803 122 L CB 1.314 43.385 42.059 0.020 0.000 1.212 122 L HN 0.755 nan 8.230 nan 0.000 0.451 123 T N -2.470 112.188 114.554 0.174 0.000 2.898 123 T HA 0.065 4.447 4.350 0.053 0.000 0.301 123 T C 0.876 175.672 174.700 0.160 0.000 1.049 123 T CA -0.259 61.927 62.100 0.143 0.000 1.095 123 T CB 0.452 69.394 68.868 0.124 0.000 0.976 123 T HN 0.620 nan 8.240 nan 0.000 0.539 124 D N 1.014 121.494 120.400 0.133 0.000 2.158 124 D HA -0.153 4.519 4.640 0.053 0.000 0.197 124 D C 1.268 177.662 176.300 0.156 0.000 0.995 124 D CA 1.800 55.895 54.000 0.158 0.000 0.846 124 D CB -0.231 40.655 40.800 0.145 0.000 0.941 124 D HN 0.753 nan 8.370 nan 0.000 0.456 125 D N -1.528 118.954 120.400 0.138 0.000 2.117 125 D HA -0.159 4.513 4.640 0.053 0.000 0.197 125 D C 1.793 178.273 176.300 0.300 0.000 0.987 125 D CA 1.080 55.178 54.000 0.162 0.000 0.829 125 D CB -0.270 40.589 40.800 0.098 0.000 0.961 125 D HN 0.290 nan 8.370 nan 0.000 0.460 126 H N 0.430 119.597 119.070 0.162 0.000 2.357 126 H HA -0.005 4.584 4.556 0.054 0.000 0.301 126 H C 1.891 177.342 175.328 0.204 0.000 1.082 126 H CA 0.786 56.952 56.048 0.197 0.000 1.342 126 H CB -0.392 29.452 29.762 0.137 0.000 1.389 126 H HN -0.015 nan 8.280 nan 0.000 0.511 127 V N 0.807 120.846 119.914 0.208 0.000 2.343 127 V HA -0.277 3.875 4.120 0.053 0.000 0.247 127 V C 2.438 178.698 176.094 0.275 0.000 1.051 127 V CA 2.040 64.436 62.300 0.160 0.000 1.036 127 V CB -0.547 31.381 31.823 0.176 0.000 0.654 127 V HN 0.453 nan 8.190 nan 0.000 0.451 128 Q N -1.008 118.945 119.800 0.255 0.000 2.030 128 Q HA -0.233 4.139 4.340 0.053 0.000 0.204 128 Q C 2.212 178.447 176.000 0.392 0.000 0.986 128 Q CA 2.178 58.132 55.803 0.251 0.000 0.843 128 Q CB -0.357 28.408 28.738 0.045 0.000 0.904 128 Q HN 0.603 nan 8.270 nan 0.000 0.420 129 F N 1.360 121.318 119.950 0.014 0.000 2.065 129 F HA -0.238 4.322 4.527 0.055 0.000 0.298 129 F C 1.840 177.574 175.800 -0.110 0.000 1.112 129 F CA 1.457 59.239 58.000 -0.363 0.000 1.212 129 F CB -0.451 38.406 39.000 -0.238 0.000 0.975 129 F HN -0.011 nan 8.300 nan 0.000 0.476 130 L N -0.411 120.737 121.223 -0.124 0.000 2.046 130 L HA -0.258 4.114 4.340 0.053 0.000 0.208 130 L C 2.435 179.203 176.870 -0.171 0.000 1.077 130 L CA 0.843 55.534 54.840 -0.248 0.000 0.747 130 L CB -0.665 41.279 42.059 -0.191 0.000 0.896 130 L HN 0.148 nan 8.230 nan 0.000 0.432 131 I N -1.384 119.195 120.570 0.014 0.000 2.406 131 I HA -0.266 3.936 4.170 0.053 0.000 0.249 131 I C 2.487 178.515 176.117 -0.148 0.000 1.122 131 I CA 1.264 62.595 61.300 0.052 0.000 1.431 131 I CB -1.225 36.962 38.000 0.311 0.000 1.087 131 I HN 0.229 nan 8.210 nan 0.000 0.424 132 Y N 2.498 122.616 120.300 -0.304 0.000 2.069 132 Y HA -0.339 4.244 4.550 0.054 0.000 0.278 132 Y C 2.769 178.423 175.900 -0.410 0.000 1.175 132 Y CA 2.182 59.917 58.100 -0.607 0.000 1.134 132 Y CB -0.499 37.747 38.460 -0.356 0.000 0.965 132 Y HN 0.238 nan 8.280 nan 0.000 0.498 133 Q N -0.278 119.233 119.800 -0.482 0.000 2.079 133 Q HA -0.158 4.214 4.340 0.053 0.000 0.200 133 Q C 2.368 178.132 176.000 -0.394 0.000 0.974 133 Q CA 2.003 57.520 55.803 -0.477 0.000 0.840 133 Q CB -0.233 28.234 28.738 -0.452 0.000 0.898 133 Q HN 0.579 nan 8.270 nan 0.000 0.430 134 I N 0.611 120.983 120.570 -0.330 0.000 2.163 134 I HA -0.326 3.876 4.170 0.053 0.000 0.243 134 I C 2.134 178.070 176.117 -0.301 0.000 1.085 134 I CA 1.279 62.417 61.300 -0.270 0.000 1.347 134 I CB -0.290 37.586 38.000 -0.207 0.000 1.044 134 I HN 0.196 nan 8.210 nan 0.000 0.408 135 L N -0.030 120.981 121.223 -0.353 0.000 2.156 135 L HA -0.151 4.221 4.340 0.053 0.000 0.208 135 L C 2.751 179.400 176.870 -0.368 0.000 1.095 135 L CA 1.028 55.664 54.840 -0.339 0.000 0.770 135 L CB -0.493 41.347 42.059 -0.364 0.000 0.914 135 L HN 0.194 nan 8.230 nan 0.000 0.439 136 R N 0.217 120.423 120.500 -0.489 0.000 2.075 136 R HA -0.124 4.248 4.340 0.053 0.000 0.232 136 R C 2.254 178.388 176.300 -0.277 0.000 1.126 136 R CA 1.459 57.336 56.100 -0.372 0.000 0.963 136 R CB -0.417 29.586 30.300 -0.496 0.000 0.858 136 R HN 0.363 nan 8.270 nan 0.000 0.435 137 G N 0.828 109.432 108.800 -0.326 0.000 2.402 137 G HA2 -0.218 3.774 3.960 0.053 0.000 0.216 137 G HA3 -0.218 3.774 3.960 0.053 0.000 0.216 137 G C 1.219 175.882 174.900 -0.395 0.000 1.162 137 G CA 0.223 45.048 45.100 -0.460 0.000 0.777 137 G HN 0.224 nan 8.290 nan 0.000 0.539 138 L N 0.763 121.776 121.223 -0.351 0.000 2.217 138 L HA 0.155 4.527 4.340 0.053 0.000 0.211 138 L C 2.592 179.175 176.870 -0.478 0.000 1.107 138 L CA 1.549 56.118 54.840 -0.451 0.000 0.783 138 L CB -0.466 41.334 42.059 -0.432 0.000 0.919 138 L HN 0.227 nan 8.230 nan 0.000 0.442 139 K N -1.672 118.565 120.400 -0.272 0.000 2.057 139 K HA -0.264 4.088 4.320 0.053 0.000 0.207 139 K C 2.268 178.828 176.600 -0.066 0.000 1.049 139 K CA 1.692 57.908 56.287 -0.119 0.000 0.931 139 K CB -0.340 32.126 32.500 -0.057 0.000 0.714 139 K HN 0.317 nan 8.250 nan 0.000 0.440 140 Y N 1.527 121.664 120.300 -0.271 0.000 2.089 140 Y HA -0.198 4.384 4.550 0.053 0.000 0.282 140 Y C 1.970 177.771 175.900 -0.166 0.000 1.139 140 Y CA 1.861 59.811 58.100 -0.250 0.000 1.123 140 Y CB -0.285 37.840 38.460 -0.559 0.000 0.980 140 Y HN -0.017 nan 8.280 nan 0.000 0.493 141 I N -0.204 120.289 120.570 -0.127 0.000 2.194 141 I HA -0.437 3.765 4.170 0.053 0.000 0.246 141 I C 2.218 178.345 176.117 0.016 0.000 1.093 141 I CA 2.120 63.358 61.300 -0.103 0.000 1.355 141 I CB -0.635 37.328 38.000 -0.062 0.000 1.046 141 I HN 0.398 nan 8.210 nan 0.000 0.413 142 H N -0.413 118.626 119.070 -0.052 0.000 2.457 142 H HA -0.095 4.493 4.556 0.053 0.000 0.294 142 H C 2.461 177.772 175.328 -0.028 0.000 1.064 142 H CA 1.048 57.087 56.048 -0.014 0.000 1.330 142 H CB 0.112 29.878 29.762 0.007 0.000 1.395 142 H HN 0.414 nan 8.280 nan 0.000 0.541 143 S N 0.470 116.199 115.700 0.049 0.000 2.461 143 S HA 0.020 4.522 4.470 0.053 0.000 0.228 143 S C 2.099 176.684 174.600 -0.025 0.000 1.005 143 S CA 0.449 58.648 58.200 -0.002 0.000 0.942 143 S CB 0.114 63.289 63.200 -0.042 0.000 0.776 143 S HN 0.379 nan 8.310 nan 0.000 0.514 144 A N 1.045 123.826 122.820 -0.066 0.000 2.238 144 A HA 0.236 4.588 4.320 0.053 0.000 0.208 144 A C 0.935 178.556 177.584 0.062 0.000 1.177 144 A CA 0.661 52.698 52.037 0.001 0.000 0.804 144 A CB -0.769 18.207 19.000 -0.040 0.000 0.823 144 A HN 0.473 nan 8.150 nan 0.000 0.482 145 D N -1.534 118.903 120.400 0.062 0.000 2.945 145 D HA -0.150 4.522 4.640 0.053 0.000 0.225 145 D C -0.326 176.035 176.300 0.101 0.000 1.158 145 D CA 0.827 54.873 54.000 0.075 0.000 0.805 145 D CB -1.708 39.133 40.800 0.069 0.000 1.098 145 D HN 0.540 nan 8.370 nan 0.000 0.426 146 I N 0.557 121.195 120.570 0.114 0.000 2.428 146 I HA 0.364 4.566 4.170 0.053 0.000 0.296 146 I C 0.894 177.126 176.117 0.192 0.000 0.985 146 I CA -0.903 60.478 61.300 0.136 0.000 1.260 146 I CB 1.386 39.443 38.000 0.095 0.000 1.389 146 I HN -0.086 nan 8.210 nan 0.000 0.484 147 I N 4.828 125.502 120.570 0.174 0.000 2.339 147 I HA 0.168 4.370 4.170 0.053 0.000 0.290 147 I C 1.195 177.441 176.117 0.215 0.000 0.994 147 I CA -0.490 60.930 61.300 0.199 0.000 1.191 147 I CB 1.373 39.472 38.000 0.166 0.000 1.343 147 I HN 0.665 nan 8.210 nan 0.000 0.458 148 H N 6.713 125.893 119.070 0.182 0.000 2.270 148 H HA -0.047 4.539 4.556 0.051 0.000 0.299 148 H C 1.344 176.707 175.328 0.059 0.000 1.077 148 H CA 2.180 58.305 56.048 0.129 0.000 1.294 148 H CB 0.397 30.236 29.762 0.129 0.000 1.371 148 H HN 0.652 nan 8.280 nan 0.000 0.491 149 R N -1.020 119.626 120.500 0.243 0.000 3.590 149 R HA -0.185 4.187 4.340 0.053 0.000 0.463 149 R C -0.451 175.921 176.300 0.119 0.000 0.657 149 R CA 1.387 57.524 56.100 0.062 0.000 1.512 149 R CB -1.302 28.959 30.300 -0.066 0.000 2.154 149 R HN 0.383 nan 8.270 nan 0.000 0.409 150 D N 0.313 120.910 120.400 0.329 0.000 2.997 150 D HA 0.219 4.891 4.640 0.053 0.000 0.362 150 D C -0.877 175.542 176.300 0.198 0.000 1.298 150 D CA -0.189 53.947 54.000 0.226 0.000 0.756 150 D CB 0.408 41.302 40.800 0.158 0.000 1.216 150 D HN 0.077 nan 8.370 nan 0.000 0.496 151 L N 2.311 123.549 121.223 0.024 0.000 2.361 151 L HA 0.299 4.671 4.340 0.053 0.000 0.278 151 L C 0.193 177.007 176.870 -0.094 0.000 1.113 151 L CA 0.422 55.118 54.840 -0.239 0.000 0.849 151 L CB 0.297 42.205 42.059 -0.253 0.000 1.155 151 L HN 0.234 nan 8.230 nan 0.000 0.452 152 K N 3.320 123.608 120.400 -0.187 0.000 2.548 152 K HA 0.465 4.817 4.320 0.053 0.000 0.282 152 K C -2.789 173.589 176.600 -0.371 0.000 1.006 152 K CA -1.614 54.437 56.287 -0.393 0.000 0.892 152 K CB 1.311 33.684 32.500 -0.212 0.000 1.499 152 K HN -0.034 nan 8.250 nan 0.000 0.433 153 P HA -0.201 nan 4.420 nan 0.000 0.216 153 P C 1.156 178.378 177.300 -0.129 0.000 1.150 153 P CA 1.838 64.781 63.100 -0.262 0.000 0.843 153 P CB 0.059 31.617 31.700 -0.236 0.000 0.787 154 S N -1.714 113.929 115.700 -0.095 0.000 2.474 154 S HA -0.104 4.398 4.470 0.053 0.000 0.235 154 S C 1.449 176.070 174.600 0.035 0.000 0.997 154 S CA 1.032 59.230 58.200 -0.004 0.000 0.949 154 S CB -1.274 61.928 63.200 0.004 0.000 0.766 154 S HN 0.278 nan 8.310 nan 0.000 0.517 155 N N 0.388 119.081 118.700 -0.011 0.000 2.268 155 N HA 0.337 5.109 4.740 0.053 0.000 0.204 155 N C -0.966 174.543 175.510 -0.002 0.000 1.124 155 N CA -0.046 53.022 53.050 0.030 0.000 0.838 155 N CB 0.232 38.737 38.487 0.030 0.000 0.994 155 N HN 0.330 nan 8.380 nan 0.000 0.489 156 L N 1.195 122.395 121.223 -0.038 0.000 2.377 156 L HA 0.523 4.895 4.340 0.053 0.000 0.270 156 L C -0.470 176.375 176.870 -0.043 0.000 0.991 156 L CA -0.781 54.023 54.840 -0.061 0.000 0.851 156 L CB 1.617 43.609 42.059 -0.112 0.000 1.218 156 L HN -0.071 nan 8.230 nan 0.000 0.420 157 A N 3.953 126.754 122.820 -0.032 0.000 2.409 157 A HA 0.700 5.052 4.320 0.053 0.000 0.262 157 A C -0.297 177.259 177.584 -0.045 0.000 1.113 157 A CA -0.211 51.806 52.037 -0.034 0.000 0.790 157 A CB 0.582 19.566 19.000 -0.028 0.000 1.046 157 A HN 0.426 nan 8.150 nan 0.000 0.496 158 V N 3.924 123.818 119.914 -0.033 0.000 2.668 158 V HA 0.300 4.452 4.120 0.053 0.000 0.304 158 V C -0.361 175.731 176.094 -0.003 0.000 1.071 158 V CA -1.056 61.228 62.300 -0.027 0.000 0.894 158 V CB 1.787 33.597 31.823 -0.022 0.000 1.008 158 V HN 1.101 nan 8.190 nan 0.000 0.425 159 N N 2.323 121.025 118.700 0.003 0.000 2.418 159 N HA 0.230 5.002 4.740 0.053 0.000 0.283 159 N C 0.720 176.256 175.510 0.044 0.000 1.267 159 N CA -0.555 52.508 53.050 0.021 0.000 0.975 159 N CB 0.660 39.157 38.487 0.017 0.000 1.167 159 N HN 0.637 nan 8.380 nan 0.000 0.581 160 E N -1.421 118.806 120.200 0.044 0.000 2.204 160 E HA -0.143 4.239 4.350 0.053 0.000 0.195 160 E C -0.034 176.606 176.600 0.066 0.000 0.990 160 E CA 0.900 57.331 56.400 0.051 0.000 0.821 160 E CB -0.030 29.693 29.700 0.039 0.000 0.750 160 E HN 0.498 nan 8.360 nan 0.000 0.477 161 D N -0.484 119.959 120.400 0.072 0.000 2.349 161 D HA 0.027 4.699 4.640 0.053 0.000 0.224 161 D C 0.246 176.664 176.300 0.197 0.000 1.029 161 D CA 0.226 54.286 54.000 0.100 0.000 0.879 161 D CB 0.310 41.158 40.800 0.081 0.000 0.906 161 D HN -0.135 nan 8.370 nan 0.000 0.528 162 S N -0.109 115.695 115.700 0.172 0.000 3.490 162 S HA -0.208 4.294 4.470 0.053 0.000 0.301 162 S C 0.030 174.689 174.600 0.098 0.000 1.233 162 S CA 0.414 58.739 58.200 0.207 0.000 0.914 162 S CB -1.159 62.306 63.200 0.442 0.000 1.047 162 S HN 0.451 nan 8.310 nan 0.000 0.602 163 E N 0.311 120.556 120.200 0.075 0.000 2.338 163 E HA 0.536 4.918 4.350 0.053 0.000 0.272 163 E C -0.009 176.527 176.600 -0.107 0.000 1.029 163 E CA -0.111 56.265 56.400 -0.041 0.000 0.872 163 E CB 1.032 30.741 29.700 0.015 0.000 1.015 163 E HN 0.443 nan 8.360 nan 0.000 0.417 164 L N 2.440 123.556 121.223 -0.178 0.000 2.386 164 L HA 0.512 4.884 4.340 0.053 0.000 0.271 164 L C -1.429 175.357 176.870 -0.139 0.000 0.993 164 L CA -0.646 54.096 54.840 -0.162 0.000 0.819 164 L CB 1.231 43.156 42.059 -0.224 0.000 1.294 164 L HN 0.423 nan 8.230 nan 0.000 0.414 165 K N 5.455 125.797 120.400 -0.097 0.000 2.371 165 K HA 0.546 4.898 4.320 0.053 0.000 0.251 165 K C -1.182 175.393 176.600 -0.042 0.000 0.934 165 K CA -0.635 55.609 56.287 -0.070 0.000 0.798 165 K CB 2.713 35.192 32.500 -0.034 0.000 1.204 165 K HN 0.509 nan 8.250 nan 0.000 0.427 166 I N 4.585 125.130 120.570 -0.043 0.000 2.441 166 I HA 0.183 4.385 4.170 0.053 0.000 0.287 166 I C -0.024 176.224 176.117 0.217 0.000 1.049 166 I CA -0.618 60.696 61.300 0.023 0.000 1.381 166 I CB 0.383 38.365 38.000 -0.029 0.000 1.409 166 I HN 0.404 nan 8.210 nan 0.000 0.523 167 L N 2.968 124.358 121.223 0.278 0.000 2.322 167 L HA 0.736 5.108 4.340 0.053 0.000 0.269 167 L C -0.217 176.882 176.870 0.382 0.000 1.012 167 L CA -0.680 54.385 54.840 0.375 0.000 0.815 167 L CB 1.416 43.582 42.059 0.178 0.000 1.295 167 L HN 0.458 nan 8.230 nan 0.000 0.438 168 D N 0.527 120.895 120.400 -0.052 0.000 2.873 168 D HA -0.190 4.482 4.640 0.053 0.000 0.228 168 D C -0.844 175.115 176.300 -0.568 0.000 1.122 168 D CA 1.163 54.972 54.000 -0.318 0.000 0.758 168 D CB -1.079 39.692 40.800 -0.048 0.000 1.094 168 D HN 0.584 nan 8.370 nan 0.000 0.434 169 F N -0.253 119.559 119.950 -0.230 0.000 2.406 169 F HA 0.638 5.196 4.527 0.053 0.000 0.358 169 F C 1.223 176.835 175.800 -0.314 0.000 1.161 169 F CA 0.042 57.816 58.000 -0.377 0.000 1.185 169 F CB 0.881 39.901 39.000 0.034 0.000 1.421 169 F HN 0.148 nan 8.300 nan 0.000 0.576 186 R N -0.329 120.051 120.500 -0.200 0.000 2.362 186 R HA 0.163 4.535 4.340 0.053 0.000 0.227 186 R C 0.956 177.295 176.300 0.064 0.000 0.905 186 R CA 0.058 56.114 56.100 -0.072 0.000 1.067 186 R CB -0.097 30.103 30.300 -0.167 0.000 1.078 186 R HN 0.518 nan 8.270 nan 0.000 0.516 187 W N 0.586 121.829 121.300 -0.096 0.000 2.468 187 W HA -0.013 4.672 4.660 0.042 0.000 0.262 187 W C 0.510 176.792 176.519 -0.394 0.000 1.241 187 W CA 0.459 57.631 57.345 -0.288 0.000 1.232 187 W CB -0.464 28.697 29.460 -0.498 0.000 1.124 187 W HN 0.186 nan 8.180 nan 0.000 0.597 188 Y N -0.509 119.997 120.300 0.344 0.000 2.449 188 Y HA 0.224 4.807 4.550 0.054 0.000 0.254 188 Y C 1.238 177.347 175.900 0.350 0.000 1.140 188 Y CA -0.336 57.953 58.100 0.316 0.000 1.272 188 Y CB -0.253 38.323 38.460 0.193 0.000 1.114 188 Y HN -0.402 nan 8.280 nan 0.000 0.525 189 R N 1.639 122.318 120.500 0.300 0.000 2.442 189 R HA 0.411 4.783 4.340 0.053 0.000 0.291 189 R C 0.374 176.633 176.300 -0.068 0.000 1.069 189 R CA -0.123 56.051 56.100 0.124 0.000 1.022 189 R CB 0.648 30.954 30.300 0.011 0.000 0.976 189 R HN 0.138 nan 8.270 nan 0.000 0.443 190 A N 5.605 128.277 122.820 -0.247 0.000 2.520 190 A HA 0.095 4.447 4.320 0.053 0.000 0.235 190 A C -1.180 175.944 177.584 -0.767 0.000 1.065 190 A CA -1.015 50.509 52.037 -0.854 0.000 0.764 190 A CB -0.034 18.689 19.000 -0.462 0.000 1.002 190 A HN 0.502 nan 8.150 nan 0.000 0.502 191 P HA -0.211 nan 4.420 nan 0.000 0.216 191 P C 1.164 178.128 177.300 -0.560 0.000 1.150 191 P CA 1.688 64.387 63.100 -0.668 0.000 0.837 191 P CB 0.001 31.288 31.700 -0.688 0.000 0.786 192 E N -0.128 119.644 120.200 -0.713 0.000 2.204 192 E HA -0.114 4.269 4.350 0.053 0.000 0.194 192 E C 1.848 178.283 176.600 -0.274 0.000 0.989 192 E CA 0.961 56.876 56.400 -0.807 0.000 0.824 192 E CB -0.833 28.202 29.700 -1.108 0.000 0.756 192 E HN 0.196 nan 8.360 nan 0.000 0.477 193 I N 1.518 121.929 120.570 -0.265 0.000 2.233 193 I HA -0.186 4.016 4.170 0.053 0.000 0.243 193 I C 2.750 178.844 176.117 -0.039 0.000 1.093 193 I CA 0.818 62.031 61.300 -0.145 0.000 1.380 193 I CB -0.969 36.901 38.000 -0.216 0.000 1.067 193 I HN 0.080 nan 8.210 nan 0.000 0.413 194 M N 0.492 120.044 119.600 -0.080 0.000 2.103 194 M HA -0.262 4.250 4.480 0.053 0.000 0.255 194 M C 2.219 178.595 176.300 0.126 0.000 1.074 194 M CA 2.014 57.330 55.300 0.026 0.000 1.090 194 M CB -1.122 31.431 32.600 -0.078 0.000 1.325 194 M HN 0.235 nan 8.290 nan 0.000 0.403 195 L N -0.669 120.598 121.223 0.074 0.000 2.591 195 L HA 0.022 4.394 4.340 0.053 0.000 0.228 195 L C 0.321 177.365 176.870 0.291 0.000 1.133 195 L CA -0.086 54.872 54.840 0.197 0.000 0.880 195 L CB -0.487 41.748 42.059 0.294 0.000 1.033 195 L HN 0.460 nan 8.230 nan 0.000 0.450 196 N N -0.570 118.271 118.700 0.236 0.000 2.754 196 N HA -0.236 4.536 4.740 0.053 0.000 0.248 196 N C -0.227 175.475 175.510 0.319 0.000 1.093 196 N CA 0.228 53.413 53.050 0.225 0.000 0.699 196 N CB -0.844 37.714 38.487 0.118 0.000 1.016 196 N HN 0.332 nan 8.380 nan 0.000 0.552 197 W N 0.269 121.608 121.300 0.065 0.000 2.293 197 W HA -0.104 4.521 4.660 -0.057 0.000 0.342 197 W C 1.978 178.504 176.519 0.013 0.000 1.274 197 W CA -0.126 57.255 57.345 0.060 0.000 1.290 197 W CB 0.157 29.686 29.460 0.115 0.000 1.176 197 W HN 0.312 nan 8.180 nan 0.000 0.570 198 M N 2.197 121.826 119.600 0.049 0.000 2.132 198 M HA -0.154 4.358 4.480 0.053 0.000 0.263 198 M C 0.016 176.050 176.300 -0.444 0.000 1.065 198 M CA 1.896 57.058 55.300 -0.229 0.000 1.122 198 M CB -0.083 32.280 32.600 -0.396 0.000 1.365 198 M HN 0.373 nan 8.290 nan 0.000 0.411 199 H N -1.265 117.784 119.070 -0.036 0.000 2.533 199 H HA 0.492 5.080 4.556 0.054 0.000 0.343 199 H C -1.441 173.835 175.328 -0.087 0.000 1.160 199 H CA -0.505 55.435 56.048 -0.180 0.000 1.218 199 H CB 0.889 30.633 29.762 -0.031 0.000 1.566 199 H HN 0.163 nan 8.280 nan 0.000 0.522 200 Y N -1.209 119.224 120.300 0.222 0.000 2.624 200 Y HA 0.331 4.904 4.550 0.039 0.000 0.334 200 Y C -0.968 174.975 175.900 0.073 0.000 1.155 200 Y CA -1.495 56.678 58.100 0.122 0.000 1.046 200 Y CB 0.680 39.170 38.460 0.050 0.000 1.316 200 Y HN 0.753 nan 8.280 nan 0.000 0.457 201 N N 0.144 119.000 118.700 0.261 0.000 2.741 201 N HA 0.226 4.998 4.740 0.053 0.000 0.310 201 N C -0.008 175.548 175.510 0.078 0.000 1.295 201 N CA -0.630 52.506 53.050 0.143 0.000 0.893 201 N CB 1.278 39.809 38.487 0.073 0.000 1.247 201 N HN 0.943 nan 8.380 nan 0.000 0.596 202 Q N -0.696 119.065 119.800 -0.065 0.000 2.291 202 Q HA -0.100 4.272 4.340 0.053 0.000 0.206 202 Q C 1.423 177.366 176.000 -0.096 0.000 0.976 202 Q CA 2.051 57.669 55.803 -0.309 0.000 0.875 202 Q CB -0.320 27.963 28.738 -0.758 0.000 0.927 202 Q HN 0.864 nan 8.270 nan 0.000 0.450 203 T N -2.070 112.496 114.554 0.019 0.000 3.160 203 T HA -0.018 4.364 4.350 0.053 0.000 0.257 203 T C 1.872 176.657 174.700 0.142 0.000 1.147 203 T CA 0.654 62.819 62.100 0.109 0.000 1.064 203 T CB -0.444 68.489 68.868 0.108 0.000 0.949 203 T HN 0.244 nan 8.240 nan 0.000 0.526 204 V N 0.194 120.160 119.914 0.087 0.000 2.453 204 V HA -0.191 3.961 4.120 0.053 0.000 0.252 204 V C 1.971 178.162 176.094 0.162 0.000 1.068 204 V CA 2.115 64.452 62.300 0.062 0.000 1.070 204 V CB -0.752 31.006 31.823 -0.107 0.000 0.664 204 V HN 0.301 nan 8.190 nan 0.000 0.461 205 D N 0.265 120.774 120.400 0.183 0.000 2.213 205 D HA 0.032 4.704 4.640 0.053 0.000 0.205 205 D C 2.260 178.666 176.300 0.178 0.000 0.961 205 D CA 1.132 55.251 54.000 0.198 0.000 0.853 205 D CB -0.068 40.898 40.800 0.278 0.000 0.967 205 D HN 0.418 nan 8.370 nan 0.000 0.496 206 I N 0.837 121.525 120.570 0.197 0.000 2.194 206 I HA -0.260 3.942 4.170 0.053 0.000 0.246 206 I C 2.386 178.593 176.117 0.150 0.000 1.093 206 I CA 0.931 62.322 61.300 0.151 0.000 1.355 206 I CB -1.112 36.978 38.000 0.151 0.000 1.046 206 I HN 0.292 nan 8.210 nan 0.000 0.413 207 W N 2.123 123.466 121.300 0.071 0.000 2.335 207 W HA -0.240 4.471 4.660 0.086 0.000 0.311 207 W C 2.585 179.176 176.519 0.120 0.000 1.213 207 W CA 2.025 59.423 57.345 0.089 0.000 1.274 207 W CB -0.307 29.185 29.460 0.054 0.000 1.148 207 W HN 0.133 nan 8.180 nan 0.000 0.498 208 S N 0.708 116.606 115.700 0.329 0.000 2.368 208 S HA -0.183 4.319 4.470 0.053 0.000 0.225 208 S C 1.852 176.518 174.600 0.111 0.000 1.030 208 S CA 1.639 59.999 58.200 0.266 0.000 0.999 208 S CB -0.817 62.516 63.200 0.222 0.000 0.844 208 S HN 0.119 nan 8.310 nan 0.000 0.459 209 V N 1.898 121.838 119.914 0.043 0.000 2.407 209 V HA -0.149 4.003 4.120 0.053 0.000 0.248 209 V C 2.636 178.702 176.094 -0.047 0.000 1.055 209 V CA 1.888 64.181 62.300 -0.012 0.000 1.049 209 V CB -1.539 30.275 31.823 -0.017 0.000 0.662 209 V HN 0.596 nan 8.190 nan 0.000 0.455 210 G N -1.166 107.572 108.800 -0.104 0.000 2.422 210 G HA2 -0.266 3.726 3.960 0.053 0.000 0.218 210 G HA3 -0.266 3.726 3.960 0.053 0.000 0.218 210 G C 1.702 176.488 174.900 -0.190 0.000 1.146 210 G CA 1.352 46.338 45.100 -0.190 0.000 0.769 210 G HN 0.551 nan 8.290 nan 0.000 0.547 211 C N 0.183 119.404 119.300 -0.132 0.000 2.446 211 C HA 0.126 4.618 4.460 0.053 0.000 0.277 211 C C 2.812 177.868 174.990 0.109 0.000 1.275 211 C CA 0.263 59.269 59.018 -0.021 0.000 1.727 211 C CB -0.949 26.896 27.740 0.175 0.000 2.010 211 C HN 0.464 nan 8.230 nan 0.000 0.486 212 I N 0.607 121.263 120.570 0.145 0.000 2.113 212 I HA -0.298 3.904 4.170 0.053 0.000 0.238 212 I C 2.698 178.812 176.117 -0.005 0.000 1.070 212 I CA 1.900 63.244 61.300 0.073 0.000 1.332 212 I CB -0.489 37.491 38.000 -0.033 0.000 1.044 212 I HN 0.344 nan 8.210 nan 0.000 0.402 213 M N 0.738 120.307 119.600 -0.053 0.000 2.080 213 M HA -0.251 4.261 4.480 0.053 0.000 0.260 213 M C 2.421 178.625 176.300 -0.160 0.000 1.068 213 M CA 2.307 57.551 55.300 -0.092 0.000 1.109 213 M CB -0.168 32.363 32.600 -0.116 0.000 1.342 213 M HN 0.289 nan 8.290 nan 0.000 0.405 214 A N 0.297 122.984 122.820 -0.222 0.000 1.873 214 A HA -0.295 4.057 4.320 0.053 0.000 0.218 214 A C 1.965 179.507 177.584 -0.069 0.000 1.193 214 A CA 2.273 54.163 52.037 -0.244 0.000 0.629 214 A CB -1.197 17.706 19.000 -0.161 0.000 0.826 214 A HN 0.755 nan 8.150 nan 0.000 0.447 215 E N -0.137 120.043 120.200 -0.033 0.000 2.118 215 E HA -0.183 4.199 4.350 0.053 0.000 0.195 215 E C 1.904 178.509 176.600 0.008 0.000 0.992 215 E CA 1.183 57.588 56.400 0.008 0.000 0.804 215 E CB -0.253 29.496 29.700 0.082 0.000 0.741 215 E HN 0.637 nan 8.360 nan 0.000 0.458 216 L N 0.332 121.549 121.223 -0.010 0.000 2.083 216 L HA -0.179 4.193 4.340 0.053 0.000 0.209 216 L C 2.576 179.443 176.870 -0.007 0.000 1.083 216 L CA 0.863 55.693 54.840 -0.018 0.000 0.752 216 L CB -0.377 41.660 42.059 -0.038 0.000 0.899 216 L HN 0.283 nan 8.230 nan 0.000 0.433 217 L N -0.596 120.615 121.223 -0.021 0.000 2.109 217 L HA -0.134 4.238 4.340 0.053 0.000 0.207 217 L C 2.606 179.492 176.870 0.027 0.000 1.086 217 L CA 1.780 56.618 54.840 -0.005 0.000 0.760 217 L CB -0.563 41.457 42.059 -0.065 0.000 0.910 217 L HN 0.405 nan 8.230 nan 0.000 0.437 218 T N -4.881 109.693 114.554 0.035 0.000 3.037 218 T HA 0.269 4.651 4.350 0.053 0.000 0.251 218 T C 1.524 176.234 174.700 0.017 0.000 1.079 218 T CA 0.499 62.625 62.100 0.044 0.000 1.067 218 T CB 0.768 69.674 68.868 0.063 0.000 0.948 218 T HN 0.412 nan 8.240 nan 0.000 0.496 219 G N 2.316 111.125 108.800 0.016 0.000 2.199 219 G HA2 -0.269 3.723 3.960 0.053 0.000 0.254 219 G HA3 -0.269 3.723 3.960 0.053 0.000 0.254 219 G C 0.157 175.062 174.900 0.007 0.000 0.982 219 G CA 0.182 45.291 45.100 0.015 0.000 0.632 219 G HN 0.982 nan 8.290 nan 0.000 0.529 220 R N 0.435 120.927 120.500 -0.013 0.000 2.670 220 R HA 0.627 4.999 4.340 0.053 0.000 0.289 220 R C -0.359 175.893 176.300 -0.081 0.000 0.965 220 R CA -0.080 55.991 56.100 -0.049 0.000 0.899 220 R CB 0.919 31.170 30.300 -0.081 0.000 1.173 220 R HN 0.037 nan 8.270 nan 0.000 0.456 221 T N 4.054 118.536 114.554 -0.121 0.000 2.905 221 T HA -0.029 4.353 4.350 0.053 0.000 0.299 221 T C 1.239 175.741 174.700 -0.330 0.000 1.024 221 T CA -0.174 61.797 62.100 -0.215 0.000 1.151 221 T CB 0.562 69.179 68.868 -0.418 0.000 0.987 221 T HN 0.570 nan 8.240 nan 0.000 0.535 222 L N 2.970 123.963 121.223 -0.383 0.000 2.095 222 L HA 0.295 4.667 4.340 0.053 0.000 0.204 222 L C 0.409 176.837 176.870 -0.738 0.000 1.080 222 L CA 1.577 56.045 54.840 -0.621 0.000 0.759 222 L CB -0.030 41.546 42.059 -0.805 0.000 0.914 222 L HN 0.688 nan 8.230 nan 0.000 0.439 223 F N 1.058 120.827 119.950 -0.301 0.000 2.531 223 F HA 0.378 4.948 4.527 0.070 0.000 0.333 223 F C -2.022 173.438 175.800 -0.567 0.000 1.292 223 F CA -1.632 56.191 58.000 -0.295 0.000 1.184 223 F CB 0.542 39.473 39.000 -0.115 0.000 1.426 223 F HN -0.007 nan 8.300 nan 0.000 0.559 224 P HA 0.115 nan 4.420 nan 0.000 0.220 224 P C 0.627 177.623 177.300 -0.508 0.000 1.806 224 P CA 0.175 62.519 63.100 -1.259 0.000 0.976 224 P CB 0.167 31.200 31.700 -1.112 0.000 1.952 225 G N 1.304 109.981 108.800 -0.205 0.000 2.414 225 G HA2 0.115 4.107 3.960 0.053 0.000 0.236 225 G HA3 0.115 4.107 3.960 0.053 0.000 0.236 225 G C 1.149 176.184 174.900 0.224 0.000 1.293 225 G CA -0.100 45.032 45.100 0.053 0.000 0.869 225 G HN 0.340 nan 8.290 nan 0.000 0.556 226 T N -1.419 113.222 114.554 0.145 0.000 3.113 226 T HA 0.178 4.560 4.350 0.053 0.000 0.256 226 T C 0.436 175.219 174.700 0.137 0.000 1.131 226 T CA 0.837 63.035 62.100 0.162 0.000 1.074 226 T CB -0.225 68.704 68.868 0.101 0.000 0.944 226 T HN 0.774 nan 8.240 nan 0.000 0.516 227 D N -1.674 118.799 120.400 0.121 0.000 2.809 227 D HA 0.109 4.781 4.640 0.053 0.000 0.336 227 D C 0.383 176.738 176.300 0.091 0.000 1.367 227 D CA -0.837 53.230 54.000 0.113 0.000 0.815 227 D CB -0.024 40.843 40.800 0.112 0.000 1.381 227 D HN -0.070 nan 8.370 nan 0.000 0.471 228 H N -0.513 118.576 119.070 0.032 0.000 2.290 228 H HA 0.004 4.581 4.556 0.035 0.000 0.298 228 H C 1.762 177.089 175.328 -0.002 0.000 1.087 228 H CA 1.983 58.038 56.048 0.011 0.000 1.291 228 H CB 0.159 29.917 29.762 -0.007 0.000 1.369 228 H HN 0.305 nan 8.280 nan 0.000 0.492 229 I N 0.547 121.194 120.570 0.128 0.000 2.179 229 I HA -0.241 3.961 4.170 0.053 0.000 0.242 229 I C 2.427 178.572 176.117 0.046 0.000 1.088 229 I CA 1.347 62.683 61.300 0.061 0.000 1.357 229 I CB -0.229 37.795 38.000 0.041 0.000 1.051 229 I HN 0.151 nan 8.210 nan 0.000 0.409 230 D N 0.472 120.903 120.400 0.052 0.000 2.126 230 D HA -0.247 4.425 4.640 0.053 0.000 0.190 230 D C 2.206 178.520 176.300 0.022 0.000 1.001 230 D CA 1.588 55.612 54.000 0.040 0.000 0.841 230 D CB -0.031 40.798 40.800 0.050 0.000 0.949 230 D HN 0.251 nan 8.370 nan 0.000 0.446 231 Q N -0.320 119.490 119.800 0.016 0.000 2.045 231 Q HA -0.187 4.185 4.340 0.053 0.000 0.206 231 Q C 2.696 178.640 176.000 -0.092 0.000 0.991 231 Q CA 1.073 56.862 55.803 -0.023 0.000 0.851 231 Q CB -0.503 28.208 28.738 -0.044 0.000 0.911 231 Q HN 0.424 nan 8.270 nan 0.000 0.418 232 L N 0.583 121.761 121.223 -0.075 0.000 2.013 232 L HA -0.257 4.115 4.340 0.053 0.000 0.212 232 L C 2.509 179.350 176.870 -0.048 0.000 1.073 232 L CA 1.542 56.331 54.840 -0.085 0.000 0.753 232 L CB -0.285 41.756 42.059 -0.031 0.000 0.890 232 L HN 0.175 nan 8.230 nan 0.000 0.432 233 K N -0.268 120.132 120.400 0.000 0.000 2.057 233 K HA -0.152 4.200 4.320 0.053 0.000 0.207 233 K C 2.025 178.634 176.600 0.015 0.000 1.049 233 K CA 1.191 57.492 56.287 0.023 0.000 0.931 233 K CB -0.209 32.313 32.500 0.037 0.000 0.714 233 K HN 0.214 nan 8.250 nan 0.000 0.440 234 L N 0.584 121.815 121.223 0.013 0.000 2.042 234 L HA -0.210 4.162 4.340 0.053 0.000 0.210 234 L C 2.297 179.215 176.870 0.081 0.000 1.076 234 L CA 1.227 56.116 54.840 0.082 0.000 0.749 234 L CB -0.532 41.617 42.059 0.151 0.000 0.893 234 L HN 0.171 nan 8.230 nan 0.000 0.432 235 I N -0.323 120.111 120.570 -0.226 0.000 2.179 235 I HA -0.308 3.894 4.170 0.053 0.000 0.242 235 I C 2.465 178.570 176.117 -0.019 0.000 1.088 235 I CA 1.341 62.400 61.300 -0.401 0.000 1.357 235 I CB -0.244 37.446 38.000 -0.517 0.000 1.051 235 I HN 0.189 nan 8.210 nan 0.000 0.409 236 L N 0.091 121.306 121.223 -0.014 0.000 2.083 236 L HA -0.205 4.167 4.340 0.053 0.000 0.209 236 L C 2.720 179.634 176.870 0.073 0.000 1.083 236 L CA 1.238 56.102 54.840 0.040 0.000 0.752 236 L CB -0.496 41.583 42.059 0.033 0.000 0.899 236 L HN 0.223 nan 8.230 nan 0.000 0.433 237 R N -0.098 120.444 120.500 0.071 0.000 2.115 237 R HA -0.169 4.203 4.340 0.053 0.000 0.230 237 R C 2.186 178.537 176.300 0.086 0.000 1.111 237 R CA 1.014 57.154 56.100 0.067 0.000 0.976 237 R CB 0.002 30.332 30.300 0.050 0.000 0.870 237 R HN 0.191 nan 8.270 nan 0.000 0.445 238 L N -0.090 121.222 121.223 0.149 0.000 2.102 238 L HA -0.023 4.349 4.340 0.053 0.000 0.202 238 L C 1.528 178.539 176.870 0.235 0.000 1.076 238 L CA 1.244 56.169 54.840 0.141 0.000 0.761 238 L CB 0.235 42.417 42.059 0.205 0.000 0.921 238 L HN 0.101 nan 8.230 nan 0.000 0.444 239 V N -1.965 118.114 119.914 0.276 0.000 3.249 239 V HA 0.631 4.783 4.120 0.053 0.000 0.338 239 V C 0.778 176.982 176.094 0.183 0.000 1.363 239 V CA -0.121 62.356 62.300 0.296 0.000 1.205 239 V CB -1.265 30.784 31.823 0.377 0.000 1.164 239 V HN 0.549 nan 8.190 nan 0.000 0.458 240 G N 1.355 110.236 108.800 0.136 0.000 2.860 240 G HA2 -0.119 3.873 3.960 0.053 0.000 0.553 240 G HA3 -0.119 3.873 3.960 0.053 0.000 0.553 240 G C -0.116 174.828 174.900 0.073 0.000 1.439 240 G CA -0.153 45.001 45.100 0.091 0.000 0.879 240 G HN 1.503 nan 8.290 nan 0.000 0.545 241 T N -0.120 114.464 114.554 0.051 0.000 2.904 241 T HA 0.648 5.030 4.350 0.053 0.000 0.290 241 T C -1.958 172.770 174.700 0.045 0.000 1.018 241 T CA -0.744 61.380 62.100 0.040 0.000 1.075 241 T CB 1.638 70.517 68.868 0.018 0.000 0.986 241 T HN 0.698 nan 8.240 nan 0.000 0.523 242 P HA 0.223 nan 4.420 nan 0.000 0.263 242 P C 0.691 178.019 177.300 0.047 0.000 1.195 242 P CA -0.050 63.083 63.100 0.055 0.000 0.762 242 P CB 0.122 31.863 31.700 0.069 0.000 0.799 243 G N 2.089 110.916 108.800 0.046 0.000 2.611 243 G HA2 0.287 4.279 3.960 0.053 0.000 0.273 243 G HA3 0.287 4.279 3.960 0.053 0.000 0.273 243 G C 1.234 176.156 174.900 0.037 0.000 1.305 243 G CA 0.013 45.135 45.100 0.037 0.000 1.010 243 G HN 0.471 nan 8.290 nan 0.000 0.509 244 A N -0.898 121.940 122.820 0.030 0.000 1.908 244 A HA -0.123 4.229 4.320 0.053 0.000 0.218 244 A C 2.143 179.746 177.584 0.033 0.000 1.181 244 A CA 2.308 54.362 52.037 0.028 0.000 0.627 244 A CB -0.596 18.416 19.000 0.021 0.000 0.818 244 A HN 0.832 nan 8.150 nan 0.000 0.445 245 E N -0.666 119.554 120.200 0.034 0.000 2.047 245 E HA -0.175 4.207 4.350 0.053 0.000 0.191 245 E C 1.885 178.513 176.600 0.048 0.000 0.987 245 E CA 1.289 57.711 56.400 0.037 0.000 0.799 245 E CB -0.293 29.427 29.700 0.034 0.000 0.752 245 E HN 0.381 nan 8.360 nan 0.000 0.449 246 L N 0.949 122.206 121.223 0.056 0.000 2.046 246 L HA -0.088 4.284 4.340 0.053 0.000 0.208 246 L C 2.308 179.229 176.870 0.085 0.000 1.077 246 L CA 1.559 56.444 54.840 0.075 0.000 0.747 246 L CB -0.823 41.282 42.059 0.075 0.000 0.896 246 L HN 0.404 nan 8.230 nan 0.000 0.432 247 L N -0.286 120.979 121.223 0.070 0.000 2.127 247 L HA -0.221 4.151 4.340 0.053 0.000 0.211 247 L C 2.424 179.326 176.870 0.053 0.000 1.089 247 L CA 1.779 56.659 54.840 0.066 0.000 0.757 247 L CB -0.679 41.409 42.059 0.048 0.000 0.899 247 L HN 0.242 nan 8.230 nan 0.000 0.434 248 K N -0.553 119.873 120.400 0.043 0.000 2.280 248 K HA -0.140 4.212 4.320 0.053 0.000 0.202 248 K C 1.619 178.241 176.600 0.037 0.000 1.047 248 K CA 1.227 57.534 56.287 0.033 0.000 0.942 248 K CB 0.021 32.537 32.500 0.027 0.000 0.739 248 K HN 0.367 nan 8.250 nan 0.000 0.457 249 K N 0.297 120.732 120.400 0.058 0.000 2.404 249 K HA 0.100 4.452 4.320 0.053 0.000 0.194 249 K C -0.223 176.424 176.600 0.077 0.000 1.023 249 K CA 0.020 56.348 56.287 0.068 0.000 1.094 249 K CB 0.529 33.082 32.500 0.088 0.000 0.841 249 K HN 0.015 nan 8.250 nan 0.000 0.523 250 I N 1.463 122.073 120.570 0.067 0.000 2.363 250 I HA 0.003 4.205 4.170 0.053 0.000 0.292 250 I C 1.543 177.629 176.117 -0.052 0.000 1.075 250 I CA 0.335 61.645 61.300 0.017 0.000 1.333 250 I CB 0.814 38.841 38.000 0.045 0.000 1.415 250 I HN -0.007 nan 8.210 nan 0.000 0.502 251 S N 4.735 120.367 115.700 -0.113 0.000 2.345 251 S HA -0.113 4.389 4.470 0.053 0.000 0.220 251 S C 1.214 175.739 174.600 -0.125 0.000 1.031 251 S CA 1.044 59.175 58.200 -0.116 0.000 0.996 251 S CB 0.110 63.226 63.200 -0.139 0.000 0.882 251 S HN 0.760 nan 8.310 nan 0.000 0.445 252 S N 1.296 116.879 115.700 -0.195 0.000 2.498 252 S HA 0.056 4.558 4.470 0.053 0.000 0.281 252 S C 1.037 175.578 174.600 -0.098 0.000 1.265 252 S CA 0.149 58.249 58.200 -0.166 0.000 1.071 252 S CB 0.787 63.836 63.200 -0.252 0.000 0.894 252 S HN 0.603 nan 8.310 nan 0.000 0.491 253 E N 4.430 124.591 120.200 -0.064 0.000 2.110 253 E HA -0.151 4.231 4.350 0.053 0.000 0.193 253 E C 1.918 178.510 176.600 -0.014 0.000 0.988 253 E CA 1.574 57.955 56.400 -0.032 0.000 0.804 253 E CB -0.529 29.156 29.700 -0.024 0.000 0.745 253 E HN 0.747 nan 8.360 nan 0.000 0.458 254 S N 1.187 116.873 115.700 -0.023 0.000 2.368 254 S HA -0.125 4.377 4.470 0.053 0.000 0.225 254 S C 2.311 176.933 174.600 0.037 0.000 1.030 254 S CA 1.020 59.221 58.200 0.002 0.000 0.999 254 S CB -0.558 62.629 63.200 -0.021 0.000 0.844 254 S HN 0.459 nan 8.310 nan 0.000 0.459 255 A N 2.475 125.295 122.820 -0.000 0.000 1.898 255 A HA 0.013 4.365 4.320 0.053 0.000 0.216 255 A C 2.425 180.075 177.584 0.109 0.000 1.181 255 A CA 1.131 53.202 52.037 0.057 0.000 0.620 255 A CB -0.606 18.363 19.000 -0.051 0.000 0.819 255 A HN 0.574 nan 8.150 nan 0.000 0.442 256 R N 0.014 120.542 120.500 0.046 0.000 2.082 256 R HA -0.177 4.195 4.340 0.053 0.000 0.234 256 R C 2.010 178.345 176.300 0.058 0.000 1.136 256 R CA 1.849 57.977 56.100 0.048 0.000 0.935 256 R CB -0.812 29.497 30.300 0.016 0.000 0.842 256 R HN 0.725 nan 8.270 nan 0.000 0.430 257 N N -0.107 118.627 118.700 0.057 0.000 2.061 257 N HA -0.257 4.515 4.740 0.053 0.000 0.193 257 N C 1.836 177.392 175.510 0.076 0.000 1.030 257 N CA 1.426 54.509 53.050 0.055 0.000 0.856 257 N CB -0.344 38.177 38.487 0.057 0.000 1.023 257 N HN 0.212 nan 8.380 nan 0.000 0.424 258 Y N 1.685 121.992 120.300 0.012 0.000 2.128 258 Y HA -0.153 4.460 4.550 0.105 0.000 0.284 258 Y C 2.080 177.997 175.900 0.027 0.000 1.154 258 Y CA 1.277 59.389 58.100 0.020 0.000 1.149 258 Y CB -0.325 38.152 38.460 0.027 0.000 0.976 258 Y HN -0.000 nan 8.280 nan 0.000 0.505 259 I N 0.124 120.711 120.570 0.029 0.000 2.179 259 I HA -0.381 3.821 4.170 0.053 0.000 0.242 259 I C 2.451 178.510 176.117 -0.097 0.000 1.088 259 I CA 1.866 63.144 61.300 -0.037 0.000 1.357 259 I CB -0.455 37.592 38.000 0.077 0.000 1.051 259 I HN 0.298 nan 8.210 nan 0.000 0.409 260 Q N -0.063 119.705 119.800 -0.054 0.000 2.084 260 Q HA -0.196 4.176 4.340 0.053 0.000 0.202 260 Q C 2.270 178.221 176.000 -0.082 0.000 0.978 260 Q CA 1.894 57.668 55.803 -0.048 0.000 0.844 260 Q CB -0.264 28.462 28.738 -0.020 0.000 0.898 260 Q HN 0.583 nan 8.270 nan 0.000 0.426 261 S N -0.048 115.583 115.700 -0.115 0.000 2.528 261 S HA -0.080 4.422 4.470 0.053 0.000 0.244 261 S C 0.712 175.191 174.600 -0.203 0.000 0.982 261 S CA 0.125 58.239 58.200 -0.142 0.000 0.953 261 S CB -0.369 62.749 63.200 -0.136 0.000 0.754 261 S HN 0.171 nan 8.310 nan 0.000 0.529 262 L N 1.588 122.668 121.223 -0.238 0.000 2.436 262 L HA 0.264 4.636 4.340 0.053 0.000 0.265 262 L C 0.913 177.718 176.870 -0.107 0.000 1.168 262 L CA -0.350 54.364 54.840 -0.210 0.000 0.815 262 L CB 0.870 42.809 42.059 -0.201 0.000 1.109 262 L HN 0.121 nan 8.230 nan 0.000 0.462 263 T N 3.313 117.821 114.554 -0.078 0.000 2.727 263 T HA 0.122 4.504 4.350 0.053 0.000 0.295 263 T C 0.185 174.868 174.700 -0.029 0.000 0.915 263 T CA -0.553 61.522 62.100 -0.042 0.000 1.066 263 T CB 0.006 68.856 68.868 -0.029 0.000 0.891 263 T HN 0.493 nan 8.240 nan 0.000 0.516 264 Q N 3.921 123.709 119.800 -0.020 0.000 2.326 264 Q HA 0.262 4.634 4.340 0.053 0.000 0.314 264 Q C 0.108 176.109 176.000 0.003 0.000 1.091 264 Q CA 0.471 56.270 55.803 -0.006 0.000 0.974 264 Q CB 0.400 29.137 28.738 -0.001 0.000 1.220 264 Q HN 0.820 nan 8.270 nan 0.000 0.398 265 M N 0.254 119.862 119.600 0.013 0.000 2.520 265 M HA 0.616 5.128 4.480 0.053 0.000 0.280 265 M C -2.845 173.474 176.300 0.032 0.000 1.232 265 M CA -2.203 53.108 55.300 0.020 0.000 0.892 265 M CB 2.318 34.930 32.600 0.019 0.000 1.728 265 M HN 0.206 nan 8.290 nan 0.000 0.475 266 P HA 0.182 nan 4.420 nan 0.000 0.275 266 P C -1.336 176.002 177.300 0.064 0.000 1.227 266 P CA -0.218 62.907 63.100 0.042 0.000 0.781 266 P CB 0.982 32.703 31.700 0.035 0.000 0.906 267 K N 3.326 123.774 120.400 0.079 0.000 2.511 267 K HA 0.041 4.393 4.320 0.053 0.000 0.280 267 K C 0.468 177.145 176.600 0.128 0.000 1.008 267 K CA 0.074 56.434 56.287 0.122 0.000 1.050 267 K CB 0.037 32.608 32.500 0.118 0.000 0.889 267 K HN 0.443 nan 8.250 nan 0.000 0.484 268 M N 3.280 122.976 119.600 0.160 0.000 2.248 268 M HA -0.021 4.491 4.480 0.053 0.000 0.337 268 M C 0.684 177.116 176.300 0.219 0.000 1.121 268 M CA 0.098 55.475 55.300 0.128 0.000 1.155 268 M CB 0.432 33.063 32.600 0.051 0.000 1.514 268 M HN 0.606 nan 8.290 nan 0.000 0.452 269 N N 1.829 120.618 118.700 0.147 0.000 2.442 269 N HA 0.085 4.857 4.740 0.053 0.000 0.265 269 N C 0.141 175.802 175.510 0.250 0.000 1.138 269 N CA 0.167 53.330 53.050 0.188 0.000 0.956 269 N CB 0.561 39.105 38.487 0.096 0.000 1.067 269 N HN 0.545 nan 8.380 nan 0.000 0.474 270 F N 2.026 121.989 119.950 0.022 0.000 2.293 270 F HA -0.152 4.406 4.527 0.051 0.000 0.300 270 F C 2.384 178.240 175.800 0.093 0.000 1.086 270 F CA 0.528 58.573 58.000 0.076 0.000 1.375 270 F CB 0.161 39.287 39.000 0.211 0.000 1.045 270 F HN 0.633 nan 8.300 nan 0.000 0.516 271 A N 0.344 123.310 122.820 0.245 0.000 1.978 271 A HA -0.246 4.106 4.320 0.053 0.000 0.220 271 A C 1.666 179.284 177.584 0.058 0.000 1.170 271 A CA 2.130 54.251 52.037 0.141 0.000 0.636 271 A CB -0.634 18.422 19.000 0.095 0.000 0.810 271 A HN 0.346 nan 8.150 nan 0.000 0.448 272 N N -1.262 117.444 118.700 0.009 0.000 2.353 272 N HA 0.103 4.875 4.740 0.053 0.000 0.185 272 N C 1.134 176.542 175.510 -0.169 0.000 1.098 272 N CA 0.729 53.745 53.050 -0.056 0.000 0.872 272 N CB 0.441 38.905 38.487 -0.039 0.000 0.970 272 N HN 0.254 nan 8.380 nan 0.000 0.467 273 V N -0.804 118.922 119.914 -0.313 0.000 2.795 273 V HA 0.160 4.312 4.120 0.053 0.000 0.243 273 V C 0.029 175.690 176.094 -0.722 0.000 1.069 273 V CA 0.808 62.720 62.300 -0.647 0.000 1.089 273 V CB -0.108 31.096 31.823 -1.033 0.000 0.756 273 V HN 0.091 nan 8.190 nan 0.000 0.471 274 F N 0.639 120.523 119.950 -0.110 0.000 2.578 274 F HA 0.487 5.045 4.527 0.051 0.000 0.314 274 F C 0.238 176.009 175.800 -0.050 0.000 1.225 274 F CA -0.487 57.459 58.000 -0.091 0.000 1.215 274 F CB -0.200 38.747 39.000 -0.090 0.000 1.448 274 F HN -0.039 nan 8.300 nan 0.000 0.548 275 I N 1.498 122.091 120.570 0.038 0.000 2.587 275 I HA 0.184 4.386 4.170 0.053 0.000 0.284 275 I C 1.353 177.498 176.117 0.046 0.000 1.134 275 I CA 0.897 62.212 61.300 0.027 0.000 1.410 275 I CB 0.010 38.001 38.000 -0.015 0.000 1.392 275 I HN 0.727 nan 8.210 nan 0.000 0.545 276 G N 4.049 112.878 108.800 0.049 0.000 2.241 276 G HA2 -0.237 3.755 3.960 0.053 0.000 0.244 276 G HA3 -0.237 3.755 3.960 0.053 0.000 0.244 276 G C 0.573 175.504 174.900 0.051 0.000 0.998 276 G CA -0.108 45.018 45.100 0.043 0.000 0.621 276 G HN 1.018 nan 8.290 nan 0.000 0.519 277 A N 0.280 123.140 122.820 0.066 0.000 2.583 277 A HA 0.391 4.743 4.320 0.053 0.000 0.231 277 A C 0.861 178.471 177.584 0.042 0.000 1.065 277 A CA 0.795 52.861 52.037 0.049 0.000 0.760 277 A CB 0.030 19.050 19.000 0.033 0.000 1.001 277 A HN 1.028 nan 8.150 nan 0.000 0.509 278 N N 1.311 120.040 118.700 0.049 0.000 2.294 278 N HA 0.000 4.772 4.740 0.053 0.000 0.263 278 N C -1.712 173.812 175.510 0.022 0.000 1.281 278 N CA -1.132 51.957 53.050 0.064 0.000 0.846 278 N CB 0.719 39.298 38.487 0.153 0.000 1.061 278 N HN 0.220 nan 8.380 nan 0.000 0.478 279 P HA -0.052 nan 4.420 nan 0.000 0.221 279 P C 1.399 178.707 177.300 0.013 0.000 1.150 279 P CA 0.955 64.069 63.100 0.023 0.000 0.800 279 P CB 0.239 31.958 31.700 0.032 0.000 0.787 280 L N -1.073 120.180 121.223 0.051 0.000 2.131 280 L HA -0.144 4.228 4.340 0.053 0.000 0.210 280 L C 2.488 179.242 176.870 -0.193 0.000 1.092 280 L CA 1.463 56.364 54.840 0.103 0.000 0.759 280 L CB -1.247 40.961 42.059 0.248 0.000 0.903 280 L HN -0.041 nan 8.230 nan 0.000 0.435 281 A N -0.079 122.484 122.820 -0.428 0.000 1.873 281 A HA -0.127 4.225 4.320 0.053 0.000 0.215 281 A C 2.360 179.625 177.584 -0.531 0.000 1.186 281 A CA 1.689 53.183 52.037 -0.905 0.000 0.616 281 A CB -0.820 17.763 19.000 -0.695 0.000 0.823 281 A HN 0.159 nan 8.150 nan 0.000 0.442 282 V N 0.566 120.315 119.914 -0.275 0.000 2.343 282 V HA -0.282 3.870 4.120 0.053 0.000 0.247 282 V C 2.300 178.329 176.094 -0.108 0.000 1.051 282 V CA 2.550 64.779 62.300 -0.118 0.000 1.036 282 V CB -0.867 30.982 31.823 0.044 0.000 0.654 282 V HN 0.774 nan 8.190 nan 0.000 0.451 283 D N -0.440 119.894 120.400 -0.109 0.000 2.117 283 D HA -0.192 4.480 4.640 0.053 0.000 0.197 283 D C 1.991 178.184 176.300 -0.178 0.000 0.987 283 D CA 1.122 55.082 54.000 -0.066 0.000 0.829 283 D CB -0.079 40.767 40.800 0.077 0.000 0.961 283 D HN 0.256 nan 8.370 nan 0.000 0.460 284 L N 0.326 121.308 121.223 -0.401 0.000 2.017 284 L HA -0.083 4.289 4.340 0.053 0.000 0.208 284 L C 2.141 178.827 176.870 -0.308 0.000 1.073 284 L CA 1.507 56.026 54.840 -0.534 0.000 0.745 284 L CB -0.638 40.962 42.059 -0.766 0.000 0.894 284 L HN 0.231 nan 8.230 nan 0.000 0.432 285 L N -0.745 120.307 121.223 -0.285 0.000 2.042 285 L HA -0.238 4.134 4.340 0.053 0.000 0.210 285 L C 2.625 179.480 176.870 -0.025 0.000 1.076 285 L CA 1.390 56.145 54.840 -0.142 0.000 0.749 285 L CB -0.819 41.127 42.059 -0.188 0.000 0.893 285 L HN 0.345 nan 8.230 nan 0.000 0.432 286 E N 0.481 120.553 120.200 -0.214 0.000 2.097 286 E HA -0.270 4.112 4.350 0.053 0.000 0.196 286 E C 2.127 178.571 176.600 -0.260 0.000 1.000 286 E CA 1.496 57.575 56.400 -0.535 0.000 0.804 286 E CB -0.164 29.253 29.700 -0.471 0.000 0.740 286 E HN 0.498 nan 8.360 nan 0.000 0.454 287 K N -0.371 119.936 120.400 -0.156 0.000 2.296 287 K HA 0.087 4.439 4.320 0.053 0.000 0.200 287 K C 2.109 178.690 176.600 -0.032 0.000 1.048 287 K CA 0.504 56.747 56.287 -0.073 0.000 0.966 287 K CB 0.124 32.593 32.500 -0.052 0.000 0.754 287 K HN 0.071 nan 8.250 nan 0.000 0.466 288 M N -0.155 119.413 119.600 -0.053 0.000 2.447 288 M HA 0.041 4.553 4.480 0.053 0.000 0.266 288 M C 0.435 176.733 176.300 -0.002 0.000 1.120 288 M CA 0.879 56.166 55.300 -0.022 0.000 1.166 288 M CB 0.428 32.984 32.600 -0.073 0.000 1.349 288 M HN -0.042 nan 8.290 nan 0.000 0.463 289 L N 1.661 122.866 121.223 -0.029 0.000 2.701 289 L HA 0.308 4.680 4.340 0.053 0.000 0.237 289 L C -0.973 176.023 176.870 0.211 0.000 1.204 289 L CA -0.647 54.136 54.840 -0.095 0.000 1.109 289 L CB 0.218 42.213 42.059 -0.106 0.000 1.409 289 L HN -0.093 nan 8.230 nan 0.000 0.428 290 V N 1.196 121.284 119.914 0.290 0.000 2.398 290 V HA 0.109 4.261 4.120 0.053 0.000 0.286 290 V C 1.093 177.405 176.094 0.364 0.000 1.026 290 V CA -0.579 61.875 62.300 0.256 0.000 0.868 290 V CB 2.239 34.141 31.823 0.132 0.000 0.982 290 V HN 0.424 nan 8.190 nan 0.000 0.443 291 L N 2.776 124.166 121.223 0.278 0.000 2.013 291 L HA -0.086 4.286 4.340 0.053 0.000 0.212 291 L C 1.224 178.112 176.870 0.031 0.000 1.073 291 L CA 1.853 56.770 54.840 0.128 0.000 0.753 291 L CB -0.394 41.716 42.059 0.086 0.000 0.890 291 L HN 0.808 nan 8.230 nan 0.000 0.432 292 D N -1.350 119.090 120.400 0.067 0.000 2.338 292 D HA 0.025 4.697 4.640 0.053 0.000 0.255 292 D C 1.447 177.783 176.300 0.060 0.000 1.237 292 D CA 0.740 54.770 54.000 0.049 0.000 0.883 292 D CB 1.228 42.065 40.800 0.061 0.000 1.087 292 D HN 0.365 nan 8.370 nan 0.000 0.485 293 S N 2.809 118.527 115.700 0.030 0.000 2.419 293 S HA -0.188 4.314 4.470 0.053 0.000 0.233 293 S C 1.124 175.765 174.600 0.068 0.000 1.016 293 S CA 0.790 59.020 58.200 0.050 0.000 0.974 293 S CB 0.030 63.240 63.200 0.017 0.000 0.786 293 S HN 0.475 nan 8.310 nan 0.000 0.492 294 D N 1.680 122.118 120.400 0.063 0.000 2.310 294 D HA 0.002 4.674 4.640 0.053 0.000 0.212 294 D C 1.563 177.898 176.300 0.059 0.000 0.965 294 D CA 0.841 54.876 54.000 0.059 0.000 0.879 294 D CB -0.058 40.774 40.800 0.054 0.000 0.921 294 D HN 0.605 nan 8.370 nan 0.000 0.510 295 K N 0.397 120.836 120.400 0.065 0.000 2.353 295 K HA 0.136 4.488 4.320 0.053 0.000 0.195 295 K C 0.560 177.200 176.600 0.067 0.000 1.031 295 K CA -0.189 56.134 56.287 0.060 0.000 1.079 295 K CB 0.977 33.510 32.500 0.055 0.000 0.857 295 K HN 0.019 nan 8.250 nan 0.000 0.535 296 R N 1.444 121.996 120.500 0.087 0.000 2.543 296 R HA 0.173 4.545 4.340 0.053 0.000 0.277 296 R C 0.466 176.813 176.300 0.078 0.000 1.074 296 R CA -0.283 55.873 56.100 0.094 0.000 1.076 296 R CB 0.567 30.948 30.300 0.136 0.000 0.993 296 R HN 0.064 nan 8.270 nan 0.000 0.459 297 I N 2.152 122.762 120.570 0.067 0.000 2.880 297 I HA -0.151 4.051 4.170 0.053 0.000 0.296 297 I C 1.005 177.173 176.117 0.085 0.000 1.220 297 I CA 0.848 62.190 61.300 0.071 0.000 1.435 297 I CB 0.643 38.679 38.000 0.060 0.000 1.339 297 I HN 0.775 nan 8.210 nan 0.000 0.583 298 T N 3.534 118.141 114.554 0.089 0.000 2.810 298 T HA 0.489 4.871 4.350 0.053 0.000 0.277 298 T C 0.925 175.686 174.700 0.102 0.000 0.973 298 T CA -0.164 61.999 62.100 0.106 0.000 0.949 298 T CB 1.478 70.405 68.868 0.099 0.000 1.075 298 T HN 0.668 nan 8.240 nan 0.000 0.537 299 A N 0.199 123.089 122.820 0.116 0.000 1.930 299 A HA 0.370 4.722 4.320 0.053 0.000 0.215 299 A C 2.617 180.214 177.584 0.022 0.000 1.176 299 A CA 1.315 53.377 52.037 0.042 0.000 0.632 299 A CB -1.497 17.485 19.000 -0.029 0.000 0.819 299 A HN 1.183 nan 8.150 nan 0.000 0.445 300 A N -0.349 122.502 122.820 0.052 0.000 1.908 300 A HA -0.234 4.118 4.320 0.053 0.000 0.218 300 A C 2.112 179.731 177.584 0.059 0.000 1.181 300 A CA 1.799 53.869 52.037 0.055 0.000 0.627 300 A CB -0.570 18.475 19.000 0.075 0.000 0.818 300 A HN 0.638 nan 8.150 nan 0.000 0.445 301 Q N -0.706 119.139 119.800 0.074 0.000 2.079 301 Q HA -0.042 4.330 4.340 0.053 0.000 0.200 301 Q C 2.417 178.488 176.000 0.118 0.000 0.974 301 Q CA 1.409 57.264 55.803 0.088 0.000 0.840 301 Q CB -0.393 28.400 28.738 0.092 0.000 0.898 301 Q HN 0.679 nan 8.270 nan 0.000 0.430 302 A N 0.772 123.668 122.820 0.126 0.000 1.933 302 A HA -0.148 4.204 4.320 0.053 0.000 0.218 302 A C 2.019 179.777 177.584 0.289 0.000 1.175 302 A CA 1.023 53.190 52.037 0.217 0.000 0.628 302 A CB -0.657 18.444 19.000 0.169 0.000 0.814 302 A HN 0.315 nan 8.150 nan 0.000 0.444 303 L N -1.076 120.187 121.223 0.067 0.000 2.265 303 L HA -0.168 4.204 4.340 0.053 0.000 0.215 303 L C 2.654 179.376 176.870 -0.248 0.000 1.117 303 L CA 0.875 55.682 54.840 -0.055 0.000 0.782 303 L CB -0.248 41.758 42.059 -0.088 0.000 0.914 303 L HN 0.460 nan 8.230 nan 0.000 0.441 304 A N -2.452 120.262 122.820 -0.176 0.000 2.275 304 A HA -0.027 4.325 4.320 0.053 0.000 0.212 304 A C 0.970 178.593 177.584 0.066 0.000 1.201 304 A CA -0.169 51.739 52.037 -0.215 0.000 0.843 304 A CB -0.433 18.546 19.000 -0.034 0.000 0.873 304 A HN 0.306 nan 8.150 nan 0.000 0.492 305 H N -0.000 119.141 119.070 0.119 0.000 2.790 305 H HA 0.307 4.896 4.556 0.054 0.000 0.358 305 H C 1.424 176.817 175.328 0.107 0.000 1.103 305 H CA 0.495 56.614 56.048 0.118 0.000 1.426 305 H CB 1.183 31.025 29.762 0.133 0.000 1.424 305 H HN 0.136 nan 8.280 nan 0.000 0.599 306 A N 4.912 127.589 122.820 -0.238 0.000 2.024 306 A HA -0.249 4.103 4.320 0.053 0.000 0.220 306 A C 2.020 179.654 177.584 0.082 0.000 1.164 306 A CA 1.243 53.239 52.037 -0.067 0.000 0.643 306 A CB -0.967 17.933 19.000 -0.166 0.000 0.806 306 A HN 0.852 nan 8.150 nan 0.000 0.451 307 Y N -0.372 119.973 120.300 0.075 0.000 2.228 307 Y HA -0.251 4.331 4.550 0.054 0.000 0.285 307 Y C 1.023 176.710 175.900 -0.355 0.000 1.178 307 Y CA 1.686 59.643 58.100 -0.239 0.000 1.202 307 Y CB -0.405 37.717 38.460 -0.565 0.000 0.974 307 Y HN 0.357 nan 8.280 nan 0.000 0.527 308 F N -1.559 118.492 119.950 0.168 0.000 2.684 308 F HA 0.383 4.941 4.527 0.052 0.000 0.298 308 F C 1.857 177.690 175.800 0.054 0.000 1.120 308 F CA 0.135 58.197 58.000 0.104 0.000 1.332 308 F CB -0.432 38.730 39.000 0.268 0.000 0.986 308 F HN 0.004 nan 8.300 nan 0.000 0.524 309 A N 0.856 123.746 122.820 0.117 0.000 1.986 309 A HA -0.287 4.065 4.320 0.053 0.000 0.220 309 A C 2.274 179.832 177.584 -0.044 0.000 1.171 309 A CA 2.202 54.277 52.037 0.065 0.000 0.640 309 A CB -0.613 18.396 19.000 0.015 0.000 0.811 309 A HN 0.631 nan 8.150 nan 0.000 0.451 310 Q N -2.843 116.839 119.800 -0.196 0.000 2.432 310 Q HA 0.002 4.374 4.340 0.053 0.000 0.205 310 Q C 1.240 176.904 176.000 -0.561 0.000 0.945 310 Q CA 1.223 56.775 55.803 -0.417 0.000 0.924 310 Q CB -0.297 28.090 28.738 -0.586 0.000 1.016 310 Q HN 0.794 nan 8.270 nan 0.000 0.503 311 Y N -0.914 119.285 120.300 -0.168 0.000 2.526 311 Y HA 0.157 4.739 4.550 0.054 0.000 0.265 311 Y C 0.535 176.114 175.900 -0.536 0.000 1.092 311 Y CA -0.805 57.031 58.100 -0.440 0.000 1.277 311 Y CB 0.415 38.442 38.460 -0.722 0.000 1.228 311 Y HN 0.200 nan 8.280 nan 0.000 0.507 312 H N 2.062 121.019 119.070 -0.189 0.000 3.107 312 H HA 0.094 4.682 4.556 0.054 0.000 0.301 312 H C -1.047 174.325 175.328 0.073 0.000 0.981 312 H CA 0.032 56.112 56.048 0.053 0.000 1.443 312 H CB 0.176 30.059 29.762 0.201 0.000 1.479 312 H HN 0.068 nan 8.280 nan 0.000 0.564 313 D N 6.919 127.253 120.400 -0.111 0.000 2.421 313 D HA 0.188 4.860 4.640 0.053 0.000 0.254 313 D C -2.066 174.122 176.300 -0.188 0.000 1.238 313 D CA -2.252 51.634 54.000 -0.190 0.000 0.919 313 D CB 1.567 42.355 40.800 -0.019 0.000 1.152 313 D HN 0.350 nan 8.370 nan 0.000 0.552 314 P HA -0.032 nan 4.420 nan 0.000 0.228 314 P C 0.191 177.493 177.300 0.002 0.000 1.151 314 P CA 0.709 63.753 63.100 -0.092 0.000 0.770 314 P CB 0.563 32.220 31.700 -0.072 0.000 0.786 315 D N -0.830 119.559 120.400 -0.018 0.000 2.349 315 D HA 0.014 4.686 4.640 0.053 0.000 0.214 315 D C 0.097 176.410 176.300 0.023 0.000 1.063 315 D CA 0.500 54.506 54.000 0.010 0.000 0.847 315 D CB 0.240 41.038 40.800 -0.002 0.000 0.933 315 D HN 0.146 nan 8.370 nan 0.000 0.513 316 D N 0.813 121.235 120.400 0.037 0.000 2.861 316 D HA 0.122 4.794 4.640 0.053 0.000 0.357 316 D C -0.784 175.566 176.300 0.083 0.000 1.250 316 D CA -0.132 53.895 54.000 0.044 0.000 0.802 316 D CB 0.059 40.880 40.800 0.036 0.000 1.141 316 D HN -0.146 nan 8.370 nan 0.000 0.489 317 E N 1.306 121.568 120.200 0.103 0.000 3.666 317 E HA 0.238 4.620 4.350 0.053 0.000 0.230 317 E C -2.375 174.318 176.600 0.156 0.000 1.235 317 E CA -1.565 54.918 56.400 0.137 0.000 1.096 317 E CB 1.314 31.116 29.700 0.169 0.000 1.287 317 E HN 0.209 nan 8.360 nan 0.000 0.406 318 P HA 0.007 nan 4.420 nan 0.000 0.270 318 P C -0.234 177.256 177.300 0.317 0.000 1.223 318 P CA -0.338 62.888 63.100 0.210 0.000 0.785 318 P CB 0.713 32.516 31.700 0.172 0.000 0.923 319 V N -2.265 117.793 119.914 0.240 0.000 2.881 319 V HA 0.884 5.036 4.120 0.053 0.000 0.316 319 V C -0.166 175.970 176.094 0.071 0.000 1.070 319 V CA -1.395 60.989 62.300 0.141 0.000 0.976 319 V CB 1.223 33.086 31.823 0.067 0.000 1.038 319 V HN 0.686 nan 8.190 nan 0.000 0.446 320 A N 1.499 124.148 122.820 -0.285 0.000 2.293 320 A HA 0.600 4.952 4.320 0.053 0.000 0.302 320 A C -0.127 177.408 177.584 -0.081 0.000 1.119 320 A CA -0.587 51.204 52.037 -0.410 0.000 0.823 320 A CB 0.118 18.593 19.000 -0.874 0.000 1.097 320 A HN 0.947 nan 8.150 nan 0.000 0.491 321 D N 1.871 122.271 120.400 -0.001 0.000 2.443 321 D HA 0.320 4.992 4.640 0.053 0.000 0.239 321 D C -2.273 174.174 176.300 0.246 0.000 1.136 321 D CA -0.435 53.631 54.000 0.110 0.000 0.879 321 D CB 0.269 41.141 40.800 0.119 0.000 1.195 321 D HN 0.230 nan 8.370 nan 0.000 0.443 322 P HA 0.127 nan 4.420 nan 0.000 0.274 322 P C -0.956 176.421 177.300 0.128 0.000 1.237 322 P CA -0.303 62.878 63.100 0.136 0.000 0.793 322 P CB 0.358 32.103 31.700 0.074 0.000 0.977 323 Y N 0.670 120.896 120.300 -0.124 0.000 2.364 323 Y HA 0.341 4.923 4.550 0.052 0.000 0.340 323 Y C -0.302 175.520 175.900 -0.130 0.000 0.975 323 Y CA -0.927 56.988 58.100 -0.309 0.000 1.089 323 Y CB 1.210 39.349 38.460 -0.535 0.000 1.192 323 Y HN 0.226 nan 8.280 nan 0.000 0.454 324 D N 5.098 125.125 120.400 -0.621 0.000 2.453 324 D HA 0.019 4.691 4.640 0.053 0.000 0.223 324 D C 0.766 176.738 176.300 -0.547 0.000 1.183 324 D CA 0.373 54.119 54.000 -0.424 0.000 0.933 324 D CB 0.759 41.394 40.800 -0.276 0.000 1.038 324 D HN 0.824 nan 8.370 nan 0.000 0.513 325 Q N 2.173 121.822 119.800 -0.251 0.000 2.437 325 Q HA -0.134 4.238 4.340 0.053 0.000 0.210 325 Q C 1.370 177.373 176.000 0.006 0.000 0.972 325 Q CA 0.822 56.595 55.803 -0.049 0.000 0.903 325 Q CB 0.281 29.082 28.738 0.104 0.000 0.967 325 Q HN 0.527 nan 8.270 nan 0.000 0.486 326 S N -0.424 115.266 115.700 -0.017 0.000 2.428 326 S HA -0.074 4.428 4.470 0.053 0.000 0.230 326 S C 1.942 176.586 174.600 0.073 0.000 1.014 326 S CA 0.404 58.621 58.200 0.029 0.000 0.957 326 S CB -0.354 62.852 63.200 0.009 0.000 0.784 326 S HN 0.432 nan 8.310 nan 0.000 0.499 327 L N 1.918 123.184 121.223 0.071 0.000 2.083 327 L HA -0.085 4.287 4.340 0.053 0.000 0.209 327 L C 2.946 180.054 176.870 0.396 0.000 1.083 327 L CA 1.878 56.827 54.840 0.181 0.000 0.752 327 L CB -0.625 41.544 42.059 0.184 0.000 0.899 327 L HN 0.642 nan 8.230 nan 0.000 0.433 328 E N -0.296 120.141 120.200 0.394 0.000 2.481 328 E HA -0.067 4.315 4.350 0.053 0.000 0.195 328 E C 0.937 177.730 176.600 0.321 0.000 1.047 328 E CA 0.818 57.500 56.400 0.470 0.000 0.867 328 E CB 0.072 29.975 29.700 0.338 0.000 0.858 328 E HN 0.409 nan 8.360 nan 0.000 0.513 329 S N 0.638 116.493 115.700 0.257 0.000 2.562 329 S HA 0.334 4.836 4.470 0.053 0.000 0.246 329 S C 0.189 174.914 174.600 0.209 0.000 1.056 329 S CA -0.802 57.514 58.200 0.193 0.000 1.042 329 S CB 0.154 63.420 63.200 0.111 0.000 0.822 329 S HN 0.075 nan 8.310 nan 0.000 0.465 330 R N 1.366 122.055 120.500 0.314 0.000 2.583 330 R HA 0.369 4.741 4.340 0.053 0.000 0.268 330 R C -0.879 175.567 176.300 0.243 0.000 1.101 330 R CA -0.533 55.666 56.100 0.165 0.000 1.180 330 R CB 0.313 30.591 30.300 -0.037 0.000 1.128 330 R HN 0.249 nan 8.270 nan 0.000 0.568 331 D N 2.350 122.804 120.400 0.089 0.000 2.472 331 D HA 0.255 4.927 4.640 0.053 0.000 0.234 331 D C -0.293 175.994 176.300 -0.022 0.000 1.088 331 D CA -0.039 54.028 54.000 0.111 0.000 0.882 331 D CB 0.892 41.733 40.800 0.068 0.000 1.037 331 D HN 0.191 nan 8.370 nan 0.000 0.520 332 L N 0.726 121.903 121.223 -0.078 0.000 2.286 332 L HA 0.540 4.912 4.340 0.053 0.000 0.265 332 L C 0.454 177.225 176.870 -0.165 0.000 1.012 332 L CA -1.160 53.444 54.840 -0.393 0.000 0.818 332 L CB 1.495 42.844 42.059 -1.183 0.000 1.337 332 L HN 0.007 nan 8.230 nan 0.000 0.438 333 L N 0.766 121.879 121.223 -0.183 0.000 2.456 333 L HA 0.241 4.613 4.340 0.053 0.000 0.257 333 L C 1.356 178.250 176.870 0.039 0.000 1.162 333 L CA -0.269 54.547 54.840 -0.039 0.000 0.808 333 L CB 1.062 43.084 42.059 -0.062 0.000 1.136 333 L HN 0.575 nan 8.230 nan 0.000 0.466 334 I N 0.457 121.104 120.570 0.127 0.000 2.208 334 I HA -0.267 3.935 4.170 0.053 0.000 0.245 334 I C 1.565 177.751 176.117 0.114 0.000 1.097 334 I CA 1.291 62.713 61.300 0.202 0.000 1.363 334 I CB -0.143 37.942 38.000 0.142 0.000 1.051 334 I HN 0.739 nan 8.210 nan 0.000 0.413 335 D N 0.515 120.925 120.400 0.017 0.000 2.219 335 D HA -0.142 4.530 4.640 0.053 0.000 0.205 335 D C 2.071 178.339 176.300 -0.052 0.000 0.970 335 D CA 0.973 54.950 54.000 -0.039 0.000 0.851 335 D CB -0.066 40.705 40.800 -0.049 0.000 0.943 335 D HN 0.422 nan 8.370 nan 0.000 0.488 336 E N -0.639 119.508 120.200 -0.088 0.000 2.051 336 E HA -0.096 4.286 4.350 0.053 0.000 0.189 336 E C 2.018 178.530 176.600 -0.148 0.000 0.979 336 E CA 0.506 56.799 56.400 -0.179 0.000 0.803 336 E CB -0.114 29.396 29.700 -0.318 0.000 0.761 336 E HN 0.381 nan 8.360 nan 0.000 0.451 337 W N 1.623 122.884 121.300 -0.065 0.000 2.363 337 W HA -0.129 4.563 4.660 0.054 0.000 0.296 337 W C 2.451 179.010 176.519 0.067 0.000 1.212 337 W CA 0.650 57.963 57.345 -0.052 0.000 1.260 337 W CB 0.067 29.537 29.460 0.016 0.000 1.131 337 W HN 0.006 nan 8.180 nan 0.000 0.530 338 K N 0.219 120.747 120.400 0.214 0.000 2.057 338 K HA -0.209 4.143 4.320 0.053 0.000 0.207 338 K C 2.339 179.011 176.600 0.119 0.000 1.049 338 K CA 1.730 57.957 56.287 -0.100 0.000 0.931 338 K CB -0.449 31.746 32.500 -0.508 0.000 0.714 338 K HN -0.005 nan 8.250 nan 0.000 0.440 339 S N 0.362 116.105 115.700 0.072 0.000 2.387 339 S HA -0.033 4.469 4.470 0.053 0.000 0.226 339 S C 1.921 176.628 174.600 0.178 0.000 1.026 339 S CA 0.657 58.908 58.200 0.085 0.000 0.972 339 S CB -0.199 63.002 63.200 0.003 0.000 0.814 339 S HN 0.345 nan 8.310 nan 0.000 0.477 340 L N 0.824 122.157 121.223 0.183 0.000 2.046 340 L HA -0.096 4.276 4.340 0.053 0.000 0.208 340 L C 2.776 179.916 176.870 0.451 0.000 1.077 340 L CA 1.693 56.698 54.840 0.274 0.000 0.747 340 L CB -1.047 41.107 42.059 0.158 0.000 0.896 340 L HN 0.350 nan 8.230 nan 0.000 0.432 341 T N -1.629 113.259 114.554 0.557 0.000 2.821 341 T HA -0.219 4.163 4.350 0.053 0.000 0.267 341 T C 1.666 176.612 174.700 0.411 0.000 1.046 341 T CA 1.058 63.524 62.100 0.611 0.000 1.139 341 T CB -0.308 69.044 68.868 0.806 0.000 0.871 341 T HN 0.270 nan 8.240 nan 0.000 0.454 342 Y N 2.445 122.811 120.300 0.110 0.000 2.181 342 Y HA -0.166 4.416 4.550 0.053 0.000 0.288 342 Y C 1.987 177.796 175.900 -0.151 0.000 1.146 342 Y CA 1.384 59.249 58.100 -0.393 0.000 1.164 342 Y CB -0.366 37.748 38.460 -0.577 0.000 0.982 342 Y HN 0.141 nan 8.280 nan 0.000 0.515 343 D N 0.005 120.429 120.400 0.040 0.000 2.117 343 D HA -0.175 4.497 4.640 0.053 0.000 0.197 343 D C 1.987 178.300 176.300 0.022 0.000 0.987 343 D CA 1.485 55.495 54.000 0.017 0.000 0.829 343 D CB -0.282 40.585 40.800 0.112 0.000 0.961 343 D HN 0.439 nan 8.370 nan 0.000 0.460 344 E N 0.505 120.763 120.200 0.098 0.000 2.118 344 E HA -0.115 4.267 4.350 0.053 0.000 0.195 344 E C 2.400 179.045 176.600 0.074 0.000 0.992 344 E CA 0.395 56.858 56.400 0.104 0.000 0.804 344 E CB -0.268 29.504 29.700 0.121 0.000 0.741 344 E HN 0.212 nan 8.360 nan 0.000 0.458 345 V N 1.488 121.392 119.914 -0.015 0.000 2.323 345 V HA -0.199 3.953 4.120 0.053 0.000 0.244 345 V C 2.297 178.371 176.094 -0.034 0.000 1.041 345 V CA 1.084 63.361 62.300 -0.038 0.000 1.025 345 V CB -0.281 31.465 31.823 -0.128 0.000 0.656 345 V HN 0.180 nan 8.190 nan 0.000 0.451 346 I N 1.181 121.639 120.570 -0.186 0.000 2.353 346 I HA -0.110 4.092 4.170 0.053 0.000 0.248 346 I C 2.465 178.573 176.117 -0.015 0.000 1.119 346 I CA 1.983 63.188 61.300 -0.159 0.000 1.417 346 I CB -1.302 36.536 38.000 -0.270 0.000 1.078 346 I HN 0.517 nan 8.210 nan 0.000 0.421 347 S N -0.088 115.624 115.700 0.021 0.000 2.603 347 S HA -0.007 4.495 4.470 0.053 0.000 0.220 347 S C 0.725 175.385 174.600 0.100 0.000 0.967 347 S CA -0.415 57.816 58.200 0.053 0.000 0.920 347 S CB -0.891 62.342 63.200 0.055 0.000 0.773 347 S HN 0.193 nan 8.310 nan 0.000 0.529 348 F N 2.887 122.841 119.950 0.006 0.000 2.578 348 F HA 0.425 4.984 4.527 0.053 0.000 0.381 348 F C -0.351 175.466 175.800 0.030 0.000 1.069 348 F CA -0.591 57.426 58.000 0.029 0.000 1.231 348 F CB 0.639 39.666 39.000 0.044 0.000 1.086 348 F HN -0.075 nan 8.300 nan 0.000 0.564 349 V N 8.687 128.131 119.914 -0.783 0.000 2.444 349 V HA 0.345 4.497 4.120 0.053 0.000 0.294 349 V C -1.968 173.463 176.094 -1.106 0.000 1.022 349 V CA -1.700 60.201 62.300 -0.664 0.000 0.850 349 V CB 1.475 33.118 31.823 -0.301 0.000 0.992 349 V HN 0.672 nan 8.190 nan 0.000 0.426 350 P HA 0.265 nan 4.420 nan 0.000 0.272 350 P C -2.540 174.627 177.300 -0.221 0.000 1.223 350 P CA -1.180 61.660 63.100 -0.433 0.000 0.784 350 P CB -0.162 31.521 31.700 -0.028 0.000 0.923 351 P HA 0.160 nan 4.420 nan 0.000 0.269 351 P C -1.974 175.310 177.300 -0.027 0.000 1.215 351 P CA -0.825 62.254 63.100 -0.035 0.000 0.780 351 P CB -1.022 30.697 31.700 0.031 0.000 0.898 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 352 P CB 0.000 31.688 31.700 -0.019 0.000 0.726