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 1w84_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPPL DATA SEQUENCE DQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.627 176.600 0.044 0.000 1.382 4 E CA 0.000 56.418 56.400 0.029 0.000 0.976 4 E CB 0.000 29.720 29.700 0.033 0.000 0.812 5 R N 2.920 123.459 120.500 0.065 0.000 2.298 5 R HA 0.310 4.654 4.340 0.007 0.000 0.310 5 R C -2.119 174.239 176.300 0.097 0.000 1.068 5 R CA -1.315 54.851 56.100 0.110 0.000 0.957 5 R CB 0.777 31.158 30.300 0.134 0.000 1.003 5 R HN 0.127 nan 8.270 nan 0.000 0.454 6 P HA 0.111 nan 4.420 nan 0.000 0.274 6 P C -0.817 176.516 177.300 0.054 0.000 1.246 6 P CA -0.365 62.715 63.100 -0.034 0.000 0.795 6 P CB 0.721 32.283 31.700 -0.231 0.000 1.006 7 T N 1.406 115.961 114.554 0.003 0.000 2.884 7 T HA 0.328 4.682 4.350 0.007 0.000 0.298 7 T C -0.128 174.589 174.700 0.028 0.000 0.998 7 T CA 0.391 62.547 62.100 0.093 0.000 1.124 7 T CB -0.245 68.656 68.868 0.054 0.000 0.931 7 T HN 0.135 nan 8.240 nan 0.000 0.531 8 F N 2.525 122.500 119.950 0.041 0.000 2.458 8 F HA 0.567 5.097 4.527 0.005 0.000 0.330 8 F C -0.096 175.793 175.800 0.149 0.000 1.082 8 F CA -1.067 56.958 58.000 0.041 0.000 0.995 8 F CB 1.284 40.278 39.000 -0.010 0.000 1.170 8 F HN 0.565 nan 8.300 nan 0.000 0.478 9 Y N -0.066 120.324 120.300 0.149 0.000 2.499 9 Y HA 0.759 5.312 4.550 0.004 0.000 0.347 9 Y C -0.804 175.191 175.900 0.157 0.000 0.987 9 Y CA -1.758 56.417 58.100 0.124 0.000 1.044 9 Y CB 1.083 39.583 38.460 0.066 0.000 1.245 9 Y HN 0.476 nan 8.280 nan 0.000 0.461 10 R N 2.047 122.646 120.500 0.164 0.000 2.536 10 R HA 0.504 4.848 4.340 0.007 0.000 0.279 10 R C -1.238 175.146 176.300 0.139 0.000 1.001 10 R CA -0.959 55.205 56.100 0.107 0.000 1.027 10 R CB 1.654 32.030 30.300 0.126 0.000 1.096 10 R HN 0.930 nan 8.270 nan 0.000 0.502 11 Q N 1.423 121.306 119.800 0.137 0.000 2.430 11 Q HA 0.070 4.414 4.340 0.007 0.000 0.253 11 Q C -1.837 174.285 176.000 0.202 0.000 0.945 11 Q CA -0.380 55.522 55.803 0.164 0.000 0.964 11 Q CB 1.925 30.749 28.738 0.143 0.000 1.460 11 Q HN 0.629 nan 8.270 nan 0.000 0.428 12 E N 4.572 124.872 120.200 0.166 0.000 2.194 12 E HA 0.429 4.783 4.350 0.007 0.000 0.284 12 E C -1.339 175.360 176.600 0.166 0.000 1.035 12 E CA -0.224 56.281 56.400 0.175 0.000 0.836 12 E CB 0.680 30.451 29.700 0.118 0.000 1.070 12 E HN 0.519 nan 8.360 nan 0.000 0.401 13 L N 5.181 126.542 121.223 0.230 0.000 2.406 13 L HA 0.373 4.717 4.340 0.007 0.000 0.270 13 L C -0.398 176.575 176.870 0.171 0.000 0.982 13 L CA -0.749 54.175 54.840 0.140 0.000 0.843 13 L CB 1.244 43.301 42.059 -0.003 0.000 1.225 13 L HN 0.801 nan 8.230 nan 0.000 0.412 14 N N 3.836 122.598 118.700 0.104 0.000 2.708 14 N HA -0.183 4.561 4.740 0.007 0.000 0.255 14 N C -0.264 175.303 175.510 0.095 0.000 1.046 14 N CA 0.140 53.242 53.050 0.087 0.000 0.715 14 N CB -0.360 38.175 38.487 0.080 0.000 0.895 14 N HN 0.644 nan 8.380 nan 0.000 0.545 15 K N -3.387 117.063 120.400 0.083 0.000 3.274 15 K HA -0.201 4.123 4.320 0.007 0.000 0.300 15 K C 0.000 176.639 176.600 0.064 0.000 1.230 15 K CA 1.922 58.247 56.287 0.063 0.000 0.884 15 K CB -2.347 30.175 32.500 0.037 0.000 1.242 15 K HN 0.785 nan 8.250 nan 0.000 0.467 16 T N -1.967 112.655 114.554 0.114 0.000 2.912 16 T HA 0.653 5.007 4.350 0.007 0.000 0.299 16 T C 0.027 174.814 174.700 0.145 0.000 1.052 16 T CA -1.083 61.061 62.100 0.073 0.000 0.996 16 T CB 2.135 71.018 68.868 0.024 0.000 1.070 16 T HN 0.018 nan 8.240 nan 0.000 0.465 17 I N 2.662 123.257 120.570 0.043 0.000 2.337 17 I HA 0.253 4.427 4.170 0.007 0.000 0.291 17 I C -0.786 175.373 176.117 0.070 0.000 1.046 17 I CA -0.728 60.635 61.300 0.104 0.000 1.324 17 I CB 0.131 38.167 38.000 0.060 0.000 1.409 17 I HN 0.747 nan 8.210 nan 0.000 0.494 18 W N 5.539 126.909 121.300 0.116 0.000 2.335 18 W HA 0.401 5.066 4.660 0.007 0.000 0.307 18 W C 0.539 177.101 176.519 0.071 0.000 1.117 18 W CA -0.491 56.963 57.345 0.181 0.000 1.228 18 W CB 0.828 30.358 29.460 0.117 0.000 1.240 18 W HN 0.432 nan 8.180 nan 0.000 0.468 19 E N 3.593 123.951 120.200 0.262 0.000 2.186 19 E HA 0.463 4.817 4.350 0.007 0.000 0.255 19 E C -1.150 175.492 176.600 0.070 0.000 0.881 19 E CA -0.535 55.943 56.400 0.130 0.000 0.752 19 E CB 0.899 30.699 29.700 0.166 0.000 1.176 19 E HN 0.353 nan 8.360 nan 0.000 0.421 20 V N 1.338 121.196 119.914 -0.092 0.000 3.040 20 V HA 0.723 4.847 4.120 0.007 0.000 0.312 20 V C -2.790 172.905 176.094 -0.665 0.000 1.115 20 V CA -2.883 59.193 62.300 -0.374 0.000 0.998 20 V CB 1.594 33.308 31.823 -0.182 0.000 1.042 20 V HN 0.482 nan 8.190 nan 0.000 0.433 21 P HA 0.205 nan 4.420 nan 0.000 0.269 21 P C 0.613 177.755 177.300 -0.263 0.000 1.209 21 P CA 0.146 62.696 63.100 -0.917 0.000 0.776 21 P CB 0.461 31.597 31.700 -0.941 0.000 0.876 22 E N 2.243 122.365 120.200 -0.131 0.000 2.171 22 E HA -0.283 4.071 4.350 0.007 0.000 0.197 22 E C 1.891 178.431 176.600 -0.101 0.000 0.997 22 E CA 1.017 57.415 56.400 -0.004 0.000 0.810 22 E CB -0.216 29.428 29.700 -0.094 0.000 0.738 22 E HN 0.501 nan 8.360 nan 0.000 0.467 23 R N 0.637 120.966 120.500 -0.285 0.000 2.154 23 R HA -0.176 4.169 4.340 0.007 0.000 0.248 23 R C 0.169 176.217 176.300 -0.421 0.000 1.155 23 R CA 1.140 56.989 56.100 -0.420 0.000 0.979 23 R CB -0.683 29.230 30.300 -0.645 0.000 0.869 23 R HN 0.112 nan 8.270 nan 0.000 0.452 24 Y N 1.982 122.268 120.300 -0.023 0.000 2.383 24 Y HA 0.335 4.889 4.550 0.005 0.000 0.344 24 Y C 0.321 176.311 175.900 0.151 0.000 0.986 24 Y CA -0.647 57.471 58.100 0.031 0.000 1.175 24 Y CB 0.919 39.380 38.460 0.001 0.000 1.152 24 Y HN 0.020 nan 8.280 nan 0.000 0.511 25 Q N 1.562 121.528 119.800 0.276 0.000 2.458 25 Q HA 0.356 4.700 4.340 0.007 0.000 0.282 25 Q C -0.293 175.829 176.000 0.202 0.000 1.106 25 Q CA -0.979 54.962 55.803 0.230 0.000 0.814 25 Q CB 1.807 30.642 28.738 0.161 0.000 1.425 25 Q HN 0.700 nan 8.270 nan 0.000 0.437 26 N N 0.186 118.968 118.700 0.138 0.000 2.738 26 N HA -0.187 4.558 4.740 0.007 0.000 0.249 26 N C -0.947 174.594 175.510 0.053 0.000 1.047 26 N CA 0.356 53.455 53.050 0.081 0.000 0.707 26 N CB -1.415 37.112 38.487 0.066 0.000 0.937 26 N HN 0.356 nan 8.380 nan 0.000 0.545 27 L N 0.271 121.513 121.223 0.031 0.000 2.462 27 L HA 0.212 4.556 4.340 0.007 0.000 0.272 27 L C 0.937 177.731 176.870 -0.126 0.000 1.166 27 L CA 0.788 55.573 54.840 -0.092 0.000 0.880 27 L CB 0.994 42.938 42.059 -0.191 0.000 1.142 27 L HN 0.271 nan 8.230 nan 0.000 0.473 28 S N 4.862 120.470 115.700 -0.154 0.000 2.672 28 S HA 0.624 5.098 4.470 0.007 0.000 0.291 28 S C -2.672 171.838 174.600 -0.151 0.000 1.145 28 S CA -1.404 56.724 58.200 -0.119 0.000 1.013 28 S CB 1.329 64.495 63.200 -0.057 0.000 1.017 28 S HN 0.262 nan 8.310 nan 0.000 0.487 29 P HA 0.175 nan 4.420 nan 0.000 0.264 29 P C -1.153 176.118 177.300 -0.048 0.000 1.183 29 P CA -0.144 62.897 63.100 -0.099 0.000 0.763 29 P CB 0.560 32.234 31.700 -0.043 0.000 0.807 30 V N 2.448 122.347 119.914 -0.025 0.000 2.841 30 V HA 0.628 4.752 4.120 0.007 0.000 0.310 30 V C 0.992 177.094 176.094 0.012 0.000 1.090 30 V CA 0.503 62.799 62.300 -0.006 0.000 0.930 30 V CB 1.295 33.115 31.823 -0.006 0.000 1.014 30 V HN 0.907 nan 8.190 nan 0.000 0.425 31 G N 4.303 113.108 108.800 0.008 0.000 2.815 31 G HA2 -0.241 3.723 3.960 0.007 0.000 0.326 31 G HA3 -0.241 3.723 3.960 0.007 0.000 0.326 31 G C 0.335 175.234 174.900 -0.002 0.000 1.191 31 G CA 0.741 45.844 45.100 0.006 0.000 0.965 31 G HN 1.260 nan 8.290 nan 0.000 0.564 32 S N -2.009 113.687 115.700 -0.006 0.000 2.683 32 S HA 0.666 5.140 4.470 0.007 0.000 0.269 32 S C -0.319 174.256 174.600 -0.042 0.000 1.165 32 S CA 0.517 58.699 58.200 -0.031 0.000 0.840 32 S CB 1.481 64.642 63.200 -0.064 0.000 1.169 32 S HN 2.306 nan 8.310 nan 0.000 0.490 33 G N 0.138 108.888 108.800 -0.084 0.000 3.627 33 G HA2 0.564 4.528 3.960 0.007 0.000 0.295 33 G HA3 0.564 4.528 3.960 0.007 0.000 0.295 33 G C 0.050 174.859 174.900 -0.152 0.000 2.784 33 G CA 0.388 45.424 45.100 -0.106 0.000 0.644 33 G HN 0.819 nan 8.290 nan 0.000 0.341 34 A N 0.970 123.621 122.820 -0.281 0.000 1.943 34 A HA 0.290 4.614 4.320 0.007 0.000 0.213 34 A C 1.743 179.228 177.584 -0.166 0.000 1.181 34 A CA 1.175 53.054 52.037 -0.263 0.000 0.653 34 A CB -0.257 18.526 19.000 -0.363 0.000 0.833 34 A HN 0.565 nan 8.150 nan 0.000 0.451 35 Y N -0.013 120.243 120.300 -0.073 0.000 2.206 35 Y HA 0.378 4.933 4.550 0.007 0.000 0.292 35 Y C 1.484 177.318 175.900 -0.110 0.000 1.123 35 Y CA 0.028 58.070 58.100 -0.096 0.000 1.142 35 Y CB -0.802 37.600 38.460 -0.096 0.000 1.006 35 Y HN 0.325 nan 8.280 nan 0.000 0.518 36 G N -1.308 107.512 108.800 0.034 0.000 2.667 36 G HA2 0.420 4.384 3.960 0.007 0.000 0.294 36 G HA3 0.420 4.384 3.960 0.007 0.000 0.294 36 G C -1.289 173.600 174.900 -0.019 0.000 1.467 36 G CA -0.944 44.126 45.100 -0.050 0.000 0.852 36 G HN -0.053 nan 8.290 nan 0.000 0.521 37 S N -0.764 114.918 115.700 -0.030 0.000 2.564 37 S HA 0.500 4.974 4.470 0.007 0.000 0.278 37 S C 0.158 174.950 174.600 0.320 0.000 1.333 37 S CA -0.379 57.904 58.200 0.138 0.000 1.048 37 S CB 1.497 64.807 63.200 0.183 0.000 0.900 37 S HN 0.688 nan 8.310 nan 0.000 0.505 38 V N 2.506 122.612 119.914 0.320 0.000 2.487 38 V HA 0.388 4.512 4.120 0.007 0.000 0.298 38 V C -0.250 175.899 176.094 0.092 0.000 1.028 38 V CA -0.700 61.754 62.300 0.256 0.000 0.860 38 V CB 1.380 33.274 31.823 0.118 0.000 0.991 38 V HN 1.021 nan 8.190 nan 0.000 0.427 39 C N 3.777 123.016 119.300 -0.102 0.000 2.456 39 C HA 0.856 5.320 4.460 0.007 0.000 0.325 39 C C 0.798 175.691 174.990 -0.162 0.000 1.217 39 C CA -0.712 58.103 59.018 -0.339 0.000 1.687 39 C CB 1.284 28.494 27.740 -0.883 0.000 2.270 39 C HN 1.015 nan 8.230 nan 0.000 0.499 40 A N 2.273 125.026 122.820 -0.111 0.000 2.340 40 A HA 0.847 5.171 4.320 0.007 0.000 0.268 40 A C 0.012 177.574 177.584 -0.036 0.000 1.100 40 A CA 0.177 52.188 52.037 -0.042 0.000 0.803 40 A CB 0.406 19.401 19.000 -0.010 0.000 1.043 40 A HN 1.546 nan 8.150 nan 0.000 0.488 41 A N 0.600 123.438 122.820 0.029 0.000 2.602 41 A HA 0.681 5.005 4.320 0.007 0.000 0.290 41 A C -1.404 176.295 177.584 0.191 0.000 1.114 41 A CA -0.472 51.625 52.037 0.100 0.000 0.683 41 A CB 0.733 19.791 19.000 0.096 0.000 1.281 41 A HN 1.448 nan 8.150 nan 0.000 0.416 42 F N 1.315 121.319 119.950 0.090 0.000 2.411 42 F HA 0.545 5.076 4.527 0.007 0.000 0.352 42 F C -0.334 175.536 175.800 0.117 0.000 1.123 42 F CA -0.641 57.408 58.000 0.082 0.000 1.044 42 F CB 1.280 40.306 39.000 0.042 0.000 1.135 42 F HN 0.531 nan 8.300 nan 0.000 0.461 43 D N 3.976 124.051 120.400 -0.542 0.000 2.380 43 D HA 0.107 4.752 4.640 0.007 0.000 0.230 43 D C 1.163 177.000 176.300 -0.771 0.000 1.154 43 D CA 0.018 53.756 54.000 -0.436 0.000 0.859 43 D CB 1.214 41.907 40.800 -0.179 0.000 1.045 43 D HN 0.675 nan 8.370 nan 0.000 0.495 44 T N 1.068 115.358 114.554 -0.439 0.000 2.995 44 T HA -0.083 4.271 4.350 0.007 0.000 0.269 44 T C 1.555 176.150 174.700 -0.176 0.000 1.091 44 T CA 0.774 62.760 62.100 -0.190 0.000 1.128 44 T CB 0.048 68.929 68.868 0.021 0.000 0.891 44 T HN 0.274 nan 8.240 nan 0.000 0.492 45 K N 1.029 121.287 120.400 -0.236 0.000 2.062 45 K HA -0.030 4.294 4.320 0.007 0.000 0.205 45 K C 2.722 179.240 176.600 -0.137 0.000 1.051 45 K CA 1.756 57.941 56.287 -0.170 0.000 0.941 45 K CB -0.191 32.197 32.500 -0.187 0.000 0.719 45 K HN 0.628 nan 8.250 nan 0.000 0.440 46 T N -3.556 110.893 114.554 -0.174 0.000 3.051 46 T HA 0.145 4.499 4.350 0.007 0.000 0.255 46 T C 1.414 176.037 174.700 -0.129 0.000 1.085 46 T CA 0.585 62.612 62.100 -0.122 0.000 1.109 46 T CB 0.470 69.278 68.868 -0.099 0.000 0.921 46 T HN 0.312 nan 8.240 nan 0.000 0.488 47 G N 1.359 110.004 108.800 -0.258 0.000 2.148 47 G HA2 -0.196 3.769 3.960 0.007 0.000 0.254 47 G HA3 -0.196 3.769 3.960 0.007 0.000 0.254 47 G C -0.141 174.627 174.900 -0.220 0.000 0.981 47 G CA 0.292 45.258 45.100 -0.224 0.000 0.670 47 G HN 0.642 nan 8.290 nan 0.000 0.528 48 L N -0.104 120.937 121.223 -0.303 0.000 2.322 48 L HA 0.605 4.949 4.340 0.007 0.000 0.279 48 L C 1.051 177.847 176.870 -0.123 0.000 1.036 48 L CA -1.144 53.636 54.840 -0.099 0.000 0.807 48 L CB 1.267 43.303 42.059 -0.039 0.000 1.226 48 L HN 0.068 nan 8.230 nan 0.000 0.433 49 R N 1.725 122.266 120.500 0.070 0.000 2.389 49 R HA 0.466 4.810 4.340 0.007 0.000 0.295 49 R C -0.692 175.652 176.300 0.072 0.000 1.075 49 R CA -0.340 55.832 56.100 0.120 0.000 1.005 49 R CB 1.094 31.491 30.300 0.163 0.000 0.987 49 R HN 0.490 nan 8.270 nan 0.000 0.452 50 V N -1.020 118.929 119.914 0.057 0.000 2.962 50 V HA 0.881 5.005 4.120 0.007 0.000 0.313 50 V C -0.632 175.472 176.094 0.017 0.000 1.099 50 V CA -1.237 61.077 62.300 0.023 0.000 0.971 50 V CB 2.065 33.891 31.823 0.006 0.000 1.028 50 V HN 0.800 nan 8.190 nan 0.000 0.430 51 A N 2.594 125.419 122.820 0.008 0.000 2.288 51 A HA 0.842 5.167 4.320 0.007 0.000 0.320 51 A C -0.535 177.046 177.584 -0.005 0.000 1.217 51 A CA -0.640 51.402 52.037 0.008 0.000 0.840 51 A CB 1.248 20.266 19.000 0.030 0.000 1.179 51 A HN 1.383 nan 8.150 nan 0.000 0.504 52 V N 2.929 122.853 119.914 0.016 0.000 2.384 52 V HA 0.407 4.532 4.120 0.007 0.000 0.287 52 V C 0.140 176.388 176.094 0.256 0.000 1.020 52 V CA -0.602 61.754 62.300 0.094 0.000 0.850 52 V CB 1.342 33.245 31.823 0.133 0.000 0.987 52 V HN 0.902 nan 8.190 nan 0.000 0.436 53 K N 4.356 124.850 120.400 0.156 0.000 2.265 53 K HA 0.458 4.782 4.320 0.007 0.000 0.267 53 K C -0.442 176.111 176.600 -0.079 0.000 0.994 53 K CA -0.665 55.687 56.287 0.109 0.000 0.860 53 K CB 1.147 33.656 32.500 0.015 0.000 1.099 53 K HN 0.647 nan 8.250 nan 0.000 0.448 54 K N 5.994 126.216 120.400 -0.296 0.000 2.234 54 K HA 0.246 4.570 4.320 0.007 0.000 0.277 54 K C -0.632 175.651 176.600 -0.528 0.000 1.038 54 K CA -0.562 55.246 56.287 -0.798 0.000 0.888 54 K CB 0.662 32.332 32.500 -1.383 0.000 1.091 54 K HN 0.609 nan 8.250 nan 0.000 0.467 55 L N 2.998 123.922 121.223 -0.499 0.000 2.380 55 L HA 0.111 4.455 4.340 0.007 0.000 0.273 55 L C 0.198 176.863 176.870 -0.342 0.000 1.138 55 L CA -0.249 54.384 54.840 -0.346 0.000 0.832 55 L CB 1.378 43.238 42.059 -0.331 0.000 1.124 55 L HN 0.640 nan 8.230 nan 0.000 0.454 56 S N 4.174 119.737 115.700 -0.230 0.000 2.422 56 S HA 0.216 4.690 4.470 0.007 0.000 0.283 56 S C 0.104 174.597 174.600 -0.178 0.000 1.163 56 S CA -0.534 57.552 58.200 -0.190 0.000 1.054 56 S CB 0.202 63.334 63.200 -0.113 0.000 0.967 56 S HN 0.597 nan 8.310 nan 0.000 0.499 57 R N 1.133 121.496 120.500 -0.228 0.000 3.209 57 R HA -0.124 4.221 4.340 0.007 0.000 0.252 57 R C -2.241 173.895 176.300 -0.275 0.000 0.958 57 R CA 0.306 56.269 56.100 -0.227 0.000 0.651 57 R CB -1.730 28.461 30.300 -0.183 0.000 1.142 57 R HN 0.500 nan 8.270 nan 0.000 0.441 58 P HA -0.132 nan 4.420 nan 0.000 0.219 58 P C 0.411 177.263 177.300 -0.746 0.000 1.150 58 P CA 1.339 63.988 63.100 -0.751 0.000 0.814 58 P CB 0.091 31.030 31.700 -1.268 0.000 0.787 59 F N -0.452 119.451 119.950 -0.079 0.000 2.908 59 F HA 0.394 4.925 4.527 0.007 0.000 0.328 59 F C 2.121 177.882 175.800 -0.064 0.000 1.211 59 F CA -0.823 57.151 58.000 -0.044 0.000 1.291 59 F CB -0.654 38.306 39.000 -0.067 0.000 0.962 59 F HN -0.120 nan 8.300 nan 0.000 0.505 60 Q N 0.885 120.658 119.800 -0.045 0.000 2.083 60 Q HA -0.029 4.315 4.340 0.007 0.000 0.198 60 Q C 0.754 176.688 176.000 -0.109 0.000 0.969 60 Q CA 1.285 56.993 55.803 -0.158 0.000 0.838 60 Q CB 0.425 28.913 28.738 -0.416 0.000 0.900 60 Q HN 0.479 nan 8.270 nan 0.000 0.436 61 S N -2.281 113.383 115.700 -0.060 0.000 2.732 61 S HA 0.345 4.819 4.470 0.007 0.000 0.293 61 S C 0.859 175.538 174.600 0.132 0.000 1.159 61 S CA -0.810 57.413 58.200 0.039 0.000 0.847 61 S CB 0.251 63.477 63.200 0.045 0.000 1.169 61 S HN 0.235 nan 8.310 nan 0.000 0.501 62 I N 0.513 121.168 120.570 0.141 0.000 2.226 62 I HA -0.144 4.030 4.170 0.007 0.000 0.245 62 I C 1.983 178.151 176.117 0.085 0.000 1.100 62 I CA 1.398 62.811 61.300 0.188 0.000 1.374 62 I CB -0.509 37.617 38.000 0.210 0.000 1.057 62 I HN 0.567 nan 8.210 nan 0.000 0.413 63 I N -0.075 120.546 120.570 0.085 0.000 2.226 63 I HA -0.290 3.884 4.170 0.007 0.000 0.245 63 I C 2.473 178.574 176.117 -0.025 0.000 1.100 63 I CA 1.564 62.874 61.300 0.018 0.000 1.374 63 I CB -0.569 37.461 38.000 0.049 0.000 1.057 63 I HN 0.180 nan 8.210 nan 0.000 0.413 64 H N 0.363 119.396 119.070 -0.061 0.000 2.357 64 H HA -0.008 4.552 4.556 0.007 0.000 0.301 64 H C 2.304 177.587 175.328 -0.074 0.000 1.082 64 H CA 1.415 57.415 56.048 -0.080 0.000 1.342 64 H CB -0.430 29.285 29.762 -0.079 0.000 1.389 64 H HN 0.304 nan 8.280 nan 0.000 0.511 65 A N 0.912 123.821 122.820 0.149 0.000 1.883 65 A HA -0.237 4.087 4.320 0.007 0.000 0.217 65 A C 2.198 179.764 177.584 -0.030 0.000 1.186 65 A CA 1.938 54.128 52.037 0.256 0.000 0.624 65 A CB -0.490 18.753 19.000 0.404 0.000 0.822 65 A HN 0.390 nan 8.150 nan 0.000 0.444 66 K N -0.611 119.483 120.400 -0.510 0.000 2.057 66 K HA -0.153 4.171 4.320 0.007 0.000 0.207 66 K C 2.355 178.751 176.600 -0.341 0.000 1.049 66 K CA 1.382 57.094 56.287 -0.958 0.000 0.931 66 K CB -0.189 31.616 32.500 -1.158 0.000 0.714 66 K HN 0.441 nan 8.250 nan 0.000 0.440 67 R N 0.026 120.398 120.500 -0.213 0.000 2.081 67 R HA -0.104 4.240 4.340 0.007 0.000 0.235 67 R C 1.820 178.058 176.300 -0.103 0.000 1.131 67 R CA 1.998 58.010 56.100 -0.147 0.000 0.960 67 R CB -0.287 29.890 30.300 -0.204 0.000 0.856 67 R HN 0.217 nan 8.270 nan 0.000 0.436 68 T N 0.147 114.660 114.554 -0.069 0.000 2.708 68 T HA -0.206 4.148 4.350 0.007 0.000 0.266 68 T C 1.396 176.132 174.700 0.061 0.000 1.037 68 T CA 1.562 63.646 62.100 -0.026 0.000 1.146 68 T CB -0.539 68.307 68.868 -0.037 0.000 0.865 68 T HN 0.361 nan 8.240 nan 0.000 0.435 69 Y N 2.241 122.537 120.300 -0.006 0.000 2.128 69 Y HA -0.150 4.404 4.550 0.007 0.000 0.284 69 Y C 2.701 178.502 175.900 -0.164 0.000 1.154 69 Y CA 1.489 59.564 58.100 -0.042 0.000 1.149 69 Y CB -0.314 38.136 38.460 -0.017 0.000 0.976 69 Y HN -0.017 nan 8.280 nan 0.000 0.505 70 R N 0.402 120.803 120.500 -0.165 0.000 2.080 70 R HA -0.247 4.097 4.340 0.007 0.000 0.236 70 R C 2.390 178.631 176.300 -0.098 0.000 1.137 70 R CA 2.065 58.130 56.100 -0.059 0.000 0.943 70 R CB -0.493 29.900 30.300 0.155 0.000 0.846 70 R HN 0.570 nan 8.270 nan 0.000 0.431 71 E N 0.064 120.201 120.200 -0.104 0.000 2.058 71 E HA -0.237 4.117 4.350 0.007 0.000 0.194 71 E C 1.990 178.508 176.600 -0.137 0.000 0.997 71 E CA 1.437 57.765 56.400 -0.119 0.000 0.801 71 E CB -0.122 29.507 29.700 -0.118 0.000 0.746 71 E HN 0.277 nan 8.360 nan 0.000 0.450 72 L N 1.102 122.240 121.223 -0.142 0.000 2.056 72 L HA -0.121 4.223 4.340 0.007 0.000 0.207 72 L C 2.276 179.057 176.870 -0.147 0.000 1.078 72 L CA 1.562 56.327 54.840 -0.125 0.000 0.749 72 L CB -0.466 41.552 42.059 -0.067 0.000 0.901 72 L HN 0.034 nan 8.230 nan 0.000 0.433 73 R N -0.480 119.849 120.500 -0.286 0.000 2.094 73 R HA -0.184 4.160 4.340 0.007 0.000 0.239 73 R C 2.260 178.567 176.300 0.010 0.000 1.137 73 R CA 1.869 57.848 56.100 -0.203 0.000 0.943 73 R CB -1.398 28.620 30.300 -0.469 0.000 0.850 73 R HN 0.363 nan 8.270 nan 0.000 0.433 74 L N 0.505 121.692 121.223 -0.060 0.000 2.017 74 L HA -0.142 4.202 4.340 0.007 0.000 0.208 74 L C 2.127 178.854 176.870 -0.239 0.000 1.073 74 L CA 1.369 56.072 54.840 -0.229 0.000 0.745 74 L CB -0.444 41.447 42.059 -0.280 0.000 0.894 74 L HN 0.058 nan 8.230 nan 0.000 0.432 75 L N -0.496 120.623 121.223 -0.174 0.000 2.093 75 L HA -0.180 4.164 4.340 0.007 0.000 0.208 75 L C 2.428 179.291 176.870 -0.011 0.000 1.085 75 L CA 1.601 56.370 54.840 -0.118 0.000 0.755 75 L CB -1.043 40.955 42.059 -0.102 0.000 0.904 75 L HN 0.267 nan 8.230 nan 0.000 0.435 76 K N -1.606 118.817 120.400 0.038 0.000 2.147 76 K HA -0.220 4.104 4.320 0.007 0.000 0.205 76 K C 2.063 178.738 176.600 0.125 0.000 1.049 76 K CA 1.188 57.560 56.287 0.143 0.000 0.936 76 K CB -0.161 32.442 32.500 0.173 0.000 0.722 76 K HN 0.317 nan 8.250 nan 0.000 0.446 77 H N -0.038 119.032 119.070 -0.001 0.000 2.395 77 H HA 0.069 4.629 4.556 0.007 0.000 0.299 77 H C 0.175 175.531 175.328 0.046 0.000 1.070 77 H CA 0.763 56.809 56.048 -0.004 0.000 1.356 77 H CB 0.271 29.932 29.762 -0.168 0.000 1.401 77 H HN -0.085 nan 8.280 nan 0.000 0.524 78 M N 1.891 121.525 119.600 0.057 0.000 2.292 78 M HA 0.087 4.571 4.480 0.007 0.000 0.342 78 M C -0.557 175.774 176.300 0.051 0.000 1.538 78 M CA 0.783 56.156 55.300 0.121 0.000 1.163 78 M CB 0.111 32.735 32.600 0.040 0.000 1.823 78 M HN 0.178 nan 8.290 nan 0.000 0.462 79 K N 3.062 123.478 120.400 0.026 0.000 2.753 79 K HA 0.352 4.676 4.320 0.007 0.000 0.185 79 K C -1.152 175.310 176.600 -0.230 0.000 1.071 79 K CA -0.359 55.895 56.287 -0.055 0.000 0.999 79 K CB 0.997 33.493 32.500 -0.007 0.000 1.244 79 K HN 0.613 nan 8.250 nan 0.000 0.594 80 H N -0.462 118.349 119.070 -0.432 0.000 3.038 80 H HA 0.132 4.693 4.556 0.007 0.000 0.362 80 H C 0.392 175.554 175.328 -0.276 0.000 1.167 80 H CA -0.423 55.302 56.048 -0.538 0.000 1.197 80 H CB 1.509 30.594 29.762 -1.130 0.000 1.840 80 H HN 0.276 nan 8.280 nan 0.000 0.540 81 E N 1.994 121.805 120.200 -0.649 0.000 2.097 81 E HA -0.216 4.138 4.350 0.007 0.000 0.196 81 E C 0.263 176.734 176.600 -0.215 0.000 1.000 81 E CA 1.780 57.956 56.400 -0.373 0.000 0.804 81 E CB 0.018 29.499 29.700 -0.365 0.000 0.740 81 E HN 0.600 nan 8.360 nan 0.000 0.454 82 N N -0.287 118.338 118.700 -0.124 0.000 2.313 82 N HA 0.072 4.816 4.740 0.007 0.000 0.207 82 N C -1.226 174.327 175.510 0.071 0.000 1.141 82 N CA -0.228 52.830 53.050 0.014 0.000 0.830 82 N CB 1.004 39.505 38.487 0.023 0.000 1.008 82 N HN -0.141 nan 8.380 nan 0.000 0.481 83 V N 0.867 120.835 119.914 0.089 0.000 2.841 83 V HA 0.260 4.384 4.120 0.007 0.000 0.310 83 V C 0.064 176.224 176.094 0.110 0.000 1.090 83 V CA -1.200 61.180 62.300 0.133 0.000 0.930 83 V CB 2.640 34.568 31.823 0.175 0.000 1.014 83 V HN 0.130 nan 8.190 nan 0.000 0.425 84 I N 3.080 123.750 120.570 0.167 0.000 2.906 84 I HA 0.269 4.444 4.170 0.007 0.000 0.301 84 I C 0.815 177.000 176.117 0.114 0.000 1.221 84 I CA 0.930 62.319 61.300 0.147 0.000 1.435 84 I CB 0.236 38.343 38.000 0.178 0.000 1.345 84 I HN 0.823 nan 8.210 nan 0.000 0.558 85 G N 7.394 116.269 108.800 0.125 0.000 2.454 85 G HA2 0.506 4.470 3.960 0.007 0.000 0.329 85 G HA3 0.506 4.470 3.960 0.007 0.000 0.329 85 G C -0.992 173.966 174.900 0.096 0.000 1.177 85 G CA -0.845 44.321 45.100 0.110 0.000 0.951 85 G HN 0.608 nan 8.290 nan 0.000 0.485 86 L N 1.873 123.152 121.223 0.093 0.000 2.278 86 L HA 0.236 4.580 4.340 0.007 0.000 0.287 86 L C 1.221 178.174 176.870 0.139 0.000 1.072 86 L CA -0.513 54.359 54.840 0.053 0.000 0.819 86 L CB 1.246 43.307 42.059 0.002 0.000 1.176 86 L HN 0.535 nan 8.230 nan 0.000 0.435 87 L N 2.402 123.645 121.223 0.035 0.000 2.095 87 L HA 0.067 4.411 4.340 0.007 0.000 0.204 87 L C 0.269 177.257 176.870 0.195 0.000 1.080 87 L CA 0.982 55.873 54.840 0.084 0.000 0.759 87 L CB -0.044 41.980 42.059 -0.058 0.000 0.914 87 L HN 0.630 nan 8.230 nan 0.000 0.439 88 D N -1.949 118.423 120.400 -0.047 0.000 2.654 88 D HA 0.387 5.031 4.640 0.007 0.000 0.231 88 D C -1.630 174.412 176.300 -0.430 0.000 1.239 88 D CA -0.223 53.692 54.000 -0.143 0.000 0.790 88 D CB 2.754 43.712 40.800 0.263 0.000 1.480 88 D HN -0.272 nan 8.370 nan 0.000 0.442 89 V N 3.439 123.032 119.914 -0.534 0.000 2.686 89 V HA 0.902 5.026 4.120 0.007 0.000 0.306 89 V C -1.594 174.501 176.094 0.002 0.000 1.065 89 V CA -0.471 61.628 62.300 -0.335 0.000 0.894 89 V CB 1.150 32.731 31.823 -0.403 0.000 1.004 89 V HN 0.504 nan 8.190 nan 0.000 0.424 90 F N 2.593 122.602 119.950 0.097 0.000 2.662 90 F HA 0.895 5.426 4.527 0.006 0.000 0.312 90 F C -0.704 175.299 175.800 0.338 0.000 1.113 90 F CA -0.722 57.404 58.000 0.211 0.000 0.951 90 F CB 1.799 40.948 39.000 0.248 0.000 1.344 90 F HN 0.524 nan 8.300 nan 0.000 0.462 91 T N 1.451 116.361 114.554 0.594 0.000 2.893 91 T HA 0.492 4.846 4.350 0.007 0.000 0.293 91 T C -2.238 172.639 174.700 0.295 0.000 1.027 91 T CA -1.937 60.489 62.100 0.543 0.000 0.988 91 T CB 1.862 71.088 68.868 0.597 0.000 1.043 91 T HN 0.563 nan 8.240 nan 0.000 0.461 92 P HA 0.173 nan 4.420 nan 0.000 0.230 92 P C 0.303 177.447 177.300 -0.261 0.000 1.158 92 P CA 0.056 62.782 63.100 -0.625 0.000 0.769 92 P CB -0.201 31.254 31.700 -0.407 0.000 0.807 93 A N 0.892 123.743 122.820 0.052 0.000 2.520 93 A HA 0.055 4.379 4.320 0.007 0.000 0.245 93 A C 1.307 178.957 177.584 0.110 0.000 1.072 93 A CA -0.029 52.084 52.037 0.127 0.000 0.761 93 A CB -0.080 19.113 19.000 0.321 0.000 1.004 93 A HN 0.072 nan 8.150 nan 0.000 0.499 94 R N 0.872 121.413 120.500 0.068 0.000 2.280 94 R HA 0.088 4.432 4.340 0.007 0.000 0.195 94 R C 0.366 176.732 176.300 0.109 0.000 0.935 94 R CA 0.960 57.108 56.100 0.079 0.000 1.033 94 R CB 0.069 30.393 30.300 0.040 0.000 0.964 94 R HN 0.844 nan 8.270 nan 0.000 0.489 95 S N -1.312 114.430 115.700 0.069 0.000 2.651 95 S HA 0.173 4.647 4.470 0.007 0.000 0.279 95 S C 0.348 174.761 174.600 -0.312 0.000 1.148 95 S CA -0.917 57.258 58.200 -0.042 0.000 0.837 95 S CB 1.410 64.581 63.200 -0.047 0.000 1.138 95 S HN -0.014 nan 8.310 nan 0.000 0.478 96 L N 0.990 121.801 121.223 -0.688 0.000 2.127 96 L HA 0.065 4.409 4.340 0.007 0.000 0.211 96 L C 2.054 178.759 176.870 -0.275 0.000 1.089 96 L CA 2.118 56.471 54.840 -0.811 0.000 0.757 96 L CB -1.149 40.493 42.059 -0.694 0.000 0.899 96 L HN 0.845 nan 8.230 nan 0.000 0.434 97 E N 0.152 120.249 120.200 -0.171 0.000 2.072 97 E HA -0.202 4.152 4.350 0.007 0.000 0.191 97 E C 1.923 178.502 176.600 -0.035 0.000 0.985 97 E CA 1.496 57.845 56.400 -0.085 0.000 0.801 97 E CB -0.233 29.427 29.700 -0.066 0.000 0.750 97 E HN 0.809 nan 8.360 nan 0.000 0.452 98 E N -0.082 120.111 120.200 -0.011 0.000 2.489 98 E HA -0.045 4.309 4.350 0.007 0.000 0.193 98 E C -0.186 176.481 176.600 0.111 0.000 1.057 98 E CA -0.381 56.038 56.400 0.033 0.000 0.866 98 E CB -0.194 29.523 29.700 0.028 0.000 0.916 98 E HN 0.076 nan 8.360 nan 0.000 0.500 99 F N 2.643 122.556 119.950 -0.061 0.000 2.533 99 F HA 0.125 4.655 4.527 0.006 0.000 0.378 99 F C 0.572 176.435 175.800 0.104 0.000 1.070 99 F CA 0.105 58.121 58.000 0.027 0.000 1.172 99 F CB 0.340 39.306 39.000 -0.056 0.000 1.085 99 F HN 0.013 nan 8.300 nan 0.000 0.552 100 N N 2.407 120.994 118.700 -0.189 0.000 1.952 100 N HA 0.023 4.767 4.740 0.007 0.000 0.228 100 N C -1.319 174.026 175.510 -0.275 0.000 1.398 100 N CA -0.163 52.766 53.050 -0.202 0.000 0.817 100 N CB 0.330 38.775 38.487 -0.070 0.000 1.101 100 N HN 0.444 nan 8.380 nan 0.000 0.498 101 D N 0.908 121.182 120.400 -0.209 0.000 2.646 101 D HA 0.386 5.030 4.640 0.007 0.000 0.245 101 D C -0.822 175.449 176.300 -0.048 0.000 1.099 101 D CA -0.259 53.620 54.000 -0.202 0.000 0.849 101 D CB 2.900 43.642 40.800 -0.098 0.000 1.448 101 D HN -0.195 nan 8.370 nan 0.000 0.489 102 V N 2.414 122.203 119.914 -0.208 0.000 2.588 102 V HA 0.412 4.536 4.120 0.007 0.000 0.304 102 V C -1.124 174.773 176.094 -0.329 0.000 1.042 102 V CA -0.753 61.514 62.300 -0.055 0.000 0.877 102 V CB 1.249 33.061 31.823 -0.019 0.000 0.996 102 V HN 0.402 nan 8.190 nan 0.000 0.425 103 Y N 4.431 124.491 120.300 -0.399 0.000 2.393 103 Y HA 0.748 5.302 4.550 0.006 0.000 0.341 103 Y C -0.161 175.378 175.900 -0.601 0.000 0.988 103 Y CA -0.821 56.915 58.100 -0.607 0.000 1.078 103 Y CB 1.878 39.654 38.460 -1.141 0.000 1.203 103 Y HN 0.418 nan 8.280 nan 0.000 0.453 104 L N 3.854 124.929 121.223 -0.246 0.000 2.362 104 L HA 0.764 5.108 4.340 0.007 0.000 0.275 104 L C -1.121 175.658 176.870 -0.153 0.000 0.998 104 L CA -1.088 53.624 54.840 -0.214 0.000 0.820 104 L CB 1.864 43.831 42.059 -0.154 0.000 1.270 104 L HN 0.300 nan 8.230 nan 0.000 0.415 105 V N 1.403 121.224 119.914 -0.155 0.000 2.495 105 V HA 0.710 4.835 4.120 0.007 0.000 0.298 105 V C -0.081 175.963 176.094 -0.085 0.000 1.031 105 V CA -0.340 61.893 62.300 -0.112 0.000 0.871 105 V CB 1.832 33.591 31.823 -0.107 0.000 0.988 105 V HN 0.851 nan 8.190 nan 0.000 0.432 106 T N 1.661 116.177 114.554 -0.063 0.000 2.812 106 T HA 0.505 4.859 4.350 0.007 0.000 0.294 106 T C -0.860 173.805 174.700 -0.059 0.000 1.159 106 T CA -0.599 61.468 62.100 -0.054 0.000 1.008 106 T CB 1.114 70.000 68.868 0.030 0.000 1.289 106 T HN 0.796 nan 8.240 nan 0.000 0.514 107 H N 1.107 120.193 119.070 0.028 0.000 2.928 107 H HA 0.333 4.893 4.556 0.007 0.000 0.338 107 H C 0.120 175.463 175.328 0.024 0.000 1.047 107 H CA -0.279 55.785 56.048 0.026 0.000 1.435 107 H CB 0.239 30.014 29.762 0.021 0.000 1.428 107 H HN 0.241 nan 8.280 nan 0.000 0.590 108 L N 4.220 125.525 121.223 0.137 0.000 2.462 108 L HA 0.123 4.467 4.340 0.007 0.000 0.272 108 L C -0.114 176.805 176.870 0.083 0.000 1.166 108 L CA 0.029 54.922 54.840 0.089 0.000 0.880 108 L CB -0.101 42.004 42.059 0.076 0.000 1.142 108 L HN 0.713 nan 8.230 nan 0.000 0.473 109 M N 3.547 123.183 119.600 0.059 0.000 2.336 109 M HA 0.703 5.187 4.480 0.007 0.000 0.342 109 M C 0.545 176.861 176.300 0.027 0.000 1.128 109 M CA 0.261 55.583 55.300 0.037 0.000 1.016 109 M CB 1.672 34.289 32.600 0.028 0.000 1.665 109 M HN 0.438 nan 8.290 nan 0.000 0.445 110 G N 1.927 110.738 108.800 0.018 0.000 2.615 110 G HA2 0.554 4.518 3.960 0.007 0.000 0.213 110 G HA3 0.554 4.518 3.960 0.007 0.000 0.213 110 G C 0.052 174.955 174.900 0.005 0.000 1.215 110 G CA 0.181 45.289 45.100 0.013 0.000 0.843 110 G HN 0.980 nan 8.290 nan 0.000 0.571 111 A N 0.834 123.653 122.820 -0.002 0.000 2.312 111 A HA 0.615 4.939 4.320 0.007 0.000 0.326 111 A C -0.647 176.925 177.584 -0.019 0.000 1.172 111 A CA -0.340 51.691 52.037 -0.010 0.000 0.821 111 A CB 0.934 19.925 19.000 -0.014 0.000 1.166 111 A HN 0.471 nan 8.150 nan 0.000 0.493 112 D N 0.917 121.304 120.400 -0.022 0.000 2.385 112 D HA 0.308 4.952 4.640 0.007 0.000 0.254 112 D C 0.695 176.968 176.300 -0.044 0.000 1.053 112 D CA -0.772 53.206 54.000 -0.037 0.000 0.992 112 D CB 0.558 41.336 40.800 -0.036 0.000 1.145 112 D HN 0.185 nan 8.370 nan 0.000 0.523 113 L N 0.577 121.762 121.223 -0.064 0.000 2.131 113 L HA -0.081 4.263 4.340 0.007 0.000 0.210 113 L C 1.553 178.398 176.870 -0.043 0.000 1.092 113 L CA 1.613 56.414 54.840 -0.064 0.000 0.759 113 L CB -1.204 40.800 42.059 -0.091 0.000 0.903 113 L HN 0.459 nan 8.230 nan 0.000 0.435 114 N N 0.417 119.092 118.700 -0.042 0.000 2.061 114 N HA -0.232 4.512 4.740 0.007 0.000 0.193 114 N C 1.550 177.063 175.510 0.004 0.000 1.030 114 N CA 1.993 55.036 53.050 -0.012 0.000 0.856 114 N CB -0.352 38.128 38.487 -0.011 0.000 1.023 114 N HN 0.580 nan 8.380 nan 0.000 0.424 115 N N -0.345 118.353 118.700 -0.004 0.000 2.166 115 N HA -0.090 4.654 4.740 0.007 0.000 0.186 115 N C 1.436 176.946 175.510 0.001 0.000 1.019 115 N CA 0.769 53.820 53.050 0.002 0.000 0.856 115 N CB 0.057 38.542 38.487 -0.003 0.000 0.993 115 N HN 0.198 nan 8.380 nan 0.000 0.426 116 I N 0.464 121.029 120.570 -0.009 0.000 2.163 116 I HA -0.139 4.035 4.170 0.007 0.000 0.240 116 I C 2.357 178.477 176.117 0.006 0.000 1.081 116 I CA 0.933 62.227 61.300 -0.011 0.000 1.353 116 I CB -1.209 36.773 38.000 -0.030 0.000 1.054 116 I HN 0.057 nan 8.210 nan 0.000 0.407 117 V N 1.058 120.979 119.914 0.011 0.000 2.427 117 V HA -0.269 3.855 4.120 0.007 0.000 0.248 117 V C 2.671 178.785 176.094 0.034 0.000 1.051 117 V CA 2.015 64.331 62.300 0.028 0.000 1.048 117 V CB -0.375 31.468 31.823 0.033 0.000 0.666 117 V HN 0.400 nan 8.190 nan 0.000 0.456 118 K N -1.039 119.381 120.400 0.032 0.000 2.002 118 K HA -0.174 4.150 4.320 0.007 0.000 0.209 118 K C 1.990 178.608 176.600 0.030 0.000 1.048 118 K CA 2.297 58.605 56.287 0.036 0.000 0.930 118 K CB -0.297 32.225 32.500 0.037 0.000 0.714 118 K HN 0.618 nan 8.250 nan 0.000 0.438 119 C N 0.201 119.515 119.300 0.024 0.000 2.674 119 C HA 0.207 4.671 4.460 0.007 0.000 0.276 119 C C 0.587 175.590 174.990 0.022 0.000 1.300 119 C CA -0.464 58.567 59.018 0.021 0.000 1.732 119 C CB -0.181 27.568 27.740 0.016 0.000 2.076 119 C HN 0.473 nan 8.230 nan 0.000 0.548 120 Q N 0.633 120.447 119.800 0.024 0.000 2.348 120 Q HA 0.364 4.708 4.340 0.007 0.000 0.271 120 Q C -0.662 175.368 176.000 0.049 0.000 1.067 120 Q CA -0.283 55.539 55.803 0.032 0.000 0.839 120 Q CB 1.348 30.098 28.738 0.019 0.000 1.354 120 Q HN 0.319 nan 8.270 nan 0.000 0.447 121 K N 1.972 122.409 120.400 0.063 0.000 2.297 121 K HA 0.298 4.622 4.320 0.007 0.000 0.286 121 K C -0.794 175.885 176.600 0.132 0.000 1.053 121 K CA -0.080 56.254 56.287 0.078 0.000 0.940 121 K CB 0.495 33.034 32.500 0.065 0.000 1.019 121 K HN 0.419 nan 8.250 nan 0.000 0.475 122 L N 3.340 124.647 121.223 0.141 0.000 2.287 122 L HA 0.203 4.547 4.340 0.007 0.000 0.287 122 L C 0.949 177.909 176.870 0.150 0.000 1.022 122 L CA -0.772 54.205 54.840 0.228 0.000 0.814 122 L CB 1.428 43.595 42.059 0.180 0.000 1.217 122 L HN 0.735 nan 8.230 nan 0.000 0.420 123 T N -2.453 112.148 114.554 0.078 0.000 2.766 123 T HA 0.000 4.354 4.350 0.007 0.000 0.295 123 T C 0.807 175.516 174.700 0.015 0.000 1.024 123 T CA -0.446 61.624 62.100 -0.050 0.000 1.018 123 T CB 1.211 69.934 68.868 -0.243 0.000 1.002 123 T HN 0.626 nan 8.240 nan 0.000 0.532 124 D N -0.152 120.266 120.400 0.030 0.000 2.149 124 D HA -0.147 4.498 4.640 0.007 0.000 0.198 124 D C 1.662 178.011 176.300 0.082 0.000 0.990 124 D CA 1.376 55.435 54.000 0.099 0.000 0.839 124 D CB -0.374 40.494 40.800 0.114 0.000 0.948 124 D HN 0.769 nan 8.370 nan 0.000 0.460 125 D N -1.290 119.113 120.400 0.005 0.000 2.144 125 D HA -0.189 4.456 4.640 0.007 0.000 0.199 125 D C 1.726 178.119 176.300 0.156 0.000 0.984 125 D CA 1.127 55.154 54.000 0.045 0.000 0.834 125 D CB -0.053 40.730 40.800 -0.029 0.000 0.955 125 D HN 0.308 nan 8.370 nan 0.000 0.465 126 H N -0.538 118.607 119.070 0.125 0.000 2.353 126 H HA -0.031 4.530 4.556 0.007 0.000 0.300 126 H C 2.379 177.786 175.328 0.131 0.000 1.090 126 H CA 1.145 57.276 56.048 0.138 0.000 1.327 126 H CB -0.670 29.154 29.762 0.103 0.000 1.383 126 H HN 0.105 nan 8.280 nan 0.000 0.508 127 V N 1.227 121.291 119.914 0.250 0.000 2.295 127 V HA -0.265 3.859 4.120 0.007 0.000 0.246 127 V C 2.468 178.706 176.094 0.240 0.000 1.049 127 V CA 1.695 64.128 62.300 0.221 0.000 1.024 127 V CB -0.595 31.370 31.823 0.237 0.000 0.648 127 V HN 0.375 nan 8.190 nan 0.000 0.447 128 Q N -1.022 118.869 119.800 0.151 0.000 2.062 128 Q HA -0.287 4.057 4.340 0.007 0.000 0.209 128 Q C 2.185 178.290 176.000 0.175 0.000 0.996 128 Q CA 2.520 58.351 55.803 0.047 0.000 0.859 128 Q CB -0.352 28.356 28.738 -0.050 0.000 0.920 128 Q HN 0.636 nan 8.270 nan 0.000 0.415 129 F N 0.658 120.488 119.950 -0.200 0.000 2.163 129 F HA -0.098 4.433 4.527 0.007 0.000 0.297 129 F C 1.748 177.443 175.800 -0.176 0.000 1.094 129 F CA 1.041 58.737 58.000 -0.506 0.000 1.290 129 F CB -0.229 38.476 39.000 -0.492 0.000 1.017 129 F HN -0.022 nan 8.300 nan 0.000 0.483 130 L N -0.368 120.778 121.223 -0.129 0.000 2.027 130 L HA -0.239 4.105 4.340 0.007 0.000 0.206 130 L C 2.428 179.208 176.870 -0.149 0.000 1.074 130 L CA 0.795 55.514 54.840 -0.202 0.000 0.745 130 L CB -0.663 41.352 42.059 -0.073 0.000 0.898 130 L HN 0.081 nan 8.230 nan 0.000 0.433 131 I N -1.120 119.456 120.570 0.010 0.000 2.315 131 I HA -0.293 3.881 4.170 0.007 0.000 0.248 131 I C 2.489 178.508 176.117 -0.163 0.000 1.117 131 I CA 1.401 62.724 61.300 0.037 0.000 1.404 131 I CB -1.229 36.947 38.000 0.294 0.000 1.071 131 I HN 0.254 nan 8.210 nan 0.000 0.419 132 Y N 2.388 122.458 120.300 -0.382 0.000 2.102 132 Y HA -0.323 4.231 4.550 0.007 0.000 0.280 132 Y C 2.727 178.377 175.900 -0.415 0.000 1.178 132 Y CA 2.100 59.799 58.100 -0.669 0.000 1.146 132 Y CB -0.398 37.805 38.460 -0.428 0.000 0.968 132 Y HN 0.254 nan 8.280 nan 0.000 0.504 133 Q N -0.278 119.275 119.800 -0.412 0.000 2.119 133 Q HA -0.140 4.205 4.340 0.007 0.000 0.201 133 Q C 2.350 178.142 176.000 -0.347 0.000 0.972 133 Q CA 1.871 57.423 55.803 -0.419 0.000 0.847 133 Q CB -0.162 28.315 28.738 -0.436 0.000 0.903 133 Q HN 0.573 nan 8.270 nan 0.000 0.433 134 I N 0.588 120.975 120.570 -0.305 0.000 2.179 134 I HA -0.306 3.869 4.170 0.007 0.000 0.242 134 I C 2.127 178.078 176.117 -0.277 0.000 1.088 134 I CA 1.186 62.333 61.300 -0.255 0.000 1.357 134 I CB -0.271 37.605 38.000 -0.206 0.000 1.051 134 I HN 0.194 nan 8.210 nan 0.000 0.409 135 L N 0.148 121.178 121.223 -0.322 0.000 2.083 135 L HA -0.200 4.145 4.340 0.007 0.000 0.209 135 L C 2.755 179.421 176.870 -0.341 0.000 1.083 135 L CA 1.206 55.856 54.840 -0.316 0.000 0.752 135 L CB -0.553 41.296 42.059 -0.350 0.000 0.899 135 L HN 0.217 nan 8.230 nan 0.000 0.433 136 R N 0.250 120.477 120.500 -0.454 0.000 2.073 136 R HA -0.128 4.217 4.340 0.007 0.000 0.234 136 R C 2.300 178.473 176.300 -0.212 0.000 1.134 136 R CA 1.516 57.407 56.100 -0.348 0.000 0.952 136 R CB -0.494 29.528 30.300 -0.464 0.000 0.850 136 R HN 0.349 nan 8.270 nan 0.000 0.433 137 G N 0.773 109.452 108.800 -0.201 0.000 2.418 137 G HA2 -0.217 3.747 3.960 0.007 0.000 0.217 137 G HA3 -0.217 3.747 3.960 0.007 0.000 0.217 137 G C 1.212 175.976 174.900 -0.226 0.000 1.158 137 G CA 0.342 45.293 45.100 -0.249 0.000 0.771 137 G HN 0.179 nan 8.290 nan 0.000 0.545 138 L N 0.807 121.870 121.223 -0.266 0.000 2.046 138 L HA 0.045 4.389 4.340 0.007 0.000 0.208 138 L C 2.675 179.307 176.870 -0.396 0.000 1.077 138 L CA 1.662 56.257 54.840 -0.408 0.000 0.747 138 L CB -0.670 41.104 42.059 -0.476 0.000 0.896 138 L HN 0.222 nan 8.230 nan 0.000 0.432 139 K N -1.483 118.784 120.400 -0.221 0.000 2.074 139 K HA -0.284 4.040 4.320 0.007 0.000 0.209 139 K C 2.333 178.904 176.600 -0.048 0.000 1.048 139 K CA 1.923 58.158 56.287 -0.087 0.000 0.926 139 K CB -0.391 32.082 32.500 -0.045 0.000 0.713 139 K HN 0.286 nan 8.250 nan 0.000 0.444 140 Y N 1.360 121.513 120.300 -0.245 0.000 2.070 140 Y HA -0.238 4.316 4.550 0.007 0.000 0.280 140 Y C 2.004 177.847 175.900 -0.094 0.000 1.148 140 Y CA 1.977 59.935 58.100 -0.237 0.000 1.125 140 Y CB -0.310 37.782 38.460 -0.614 0.000 0.975 140 Y HN 0.009 nan 8.280 nan 0.000 0.492 141 I N -0.259 120.320 120.570 0.015 0.000 2.127 141 I HA -0.415 3.759 4.170 0.007 0.000 0.241 141 I C 2.344 178.524 176.117 0.105 0.000 1.075 141 I CA 2.109 63.457 61.300 0.079 0.000 1.334 141 I CB -0.635 37.487 38.000 0.203 0.000 1.040 141 I HN 0.374 nan 8.210 nan 0.000 0.405 142 H N -0.358 118.718 119.070 0.009 0.000 2.421 142 H HA -0.130 4.430 4.556 0.007 0.000 0.298 142 H C 2.506 177.822 175.328 -0.019 0.000 1.087 142 H CA 1.142 57.197 56.048 0.012 0.000 1.330 142 H CB 0.006 29.783 29.762 0.025 0.000 1.388 142 H HN 0.410 nan 8.280 nan 0.000 0.526 143 S N 0.790 116.525 115.700 0.059 0.000 2.419 143 S HA -0.078 4.396 4.470 0.007 0.000 0.233 143 S C 2.053 176.635 174.600 -0.030 0.000 1.016 143 S CA 0.692 58.889 58.200 -0.006 0.000 0.974 143 S CB -0.056 63.112 63.200 -0.053 0.000 0.786 143 S HN 0.406 nan 8.310 nan 0.000 0.492 144 A N 0.995 123.776 122.820 -0.065 0.000 2.302 144 A HA 0.267 4.591 4.320 0.007 0.000 0.219 144 A C 0.409 178.019 177.584 0.045 0.000 1.243 144 A CA 0.266 52.288 52.037 -0.024 0.000 0.856 144 A CB -0.510 18.425 19.000 -0.108 0.000 0.893 144 A HN 0.380 nan 8.150 nan 0.000 0.491 145 D N -0.901 119.527 120.400 0.047 0.000 2.751 145 D HA -0.164 4.480 4.640 0.007 0.000 0.233 145 D C -0.300 176.050 176.300 0.083 0.000 1.149 145 D CA 1.114 55.143 54.000 0.047 0.000 0.682 145 D CB -1.497 39.315 40.800 0.021 0.000 1.068 145 D HN 0.583 nan 8.370 nan 0.000 0.429 146 I N 0.602 121.243 120.570 0.118 0.000 2.377 146 I HA 0.342 4.516 4.170 0.007 0.000 0.293 146 I C 0.760 177.022 176.117 0.243 0.000 0.987 146 I CA -0.746 60.648 61.300 0.157 0.000 1.185 146 I CB 1.404 39.462 38.000 0.096 0.000 1.341 146 I HN -0.152 nan 8.210 nan 0.000 0.455 147 I N 5.372 126.080 120.570 0.229 0.000 2.362 147 I HA 0.179 4.353 4.170 0.007 0.000 0.289 147 I C 1.207 177.501 176.117 0.295 0.000 0.994 147 I CA -0.514 60.946 61.300 0.268 0.000 1.158 147 I CB 1.391 39.541 38.000 0.251 0.000 1.315 147 I HN 0.684 nan 8.210 nan 0.000 0.451 148 H N 6.712 125.899 119.070 0.196 0.000 2.293 148 H HA -0.069 4.491 4.556 0.007 0.000 0.300 148 H C 1.611 176.961 175.328 0.036 0.000 1.082 148 H CA 2.229 58.305 56.048 0.046 0.000 1.308 148 H CB 0.405 30.055 29.762 -0.187 0.000 1.375 148 H HN 0.708 nan 8.280 nan 0.000 0.495 149 R N -0.608 120.035 120.500 0.238 0.000 3.603 149 R HA -0.186 4.158 4.340 0.007 0.000 0.479 149 R C -0.611 175.748 176.300 0.099 0.000 0.745 149 R CA 1.402 57.560 56.100 0.096 0.000 1.476 149 R CB -1.315 28.980 30.300 -0.008 0.000 2.147 149 R HN 0.439 nan 8.270 nan 0.000 0.447 150 D N 0.026 120.585 120.400 0.265 0.000 3.007 150 D HA 0.253 4.897 4.640 0.007 0.000 0.363 150 D C -0.748 175.612 176.300 0.100 0.000 1.474 150 D CA -0.228 53.873 54.000 0.167 0.000 0.767 150 D CB 0.390 41.295 40.800 0.175 0.000 1.227 150 D HN 0.168 nan 8.370 nan 0.000 0.471 151 L N 1.972 123.150 121.223 -0.076 0.000 2.410 151 L HA 0.299 4.643 4.340 0.007 0.000 0.273 151 L C 0.446 177.185 176.870 -0.219 0.000 1.144 151 L CA 0.479 55.132 54.840 -0.312 0.000 0.863 151 L CB 0.370 42.233 42.059 -0.328 0.000 1.140 151 L HN 0.129 nan 8.230 nan 0.000 0.463 152 K N 2.336 122.538 120.400 -0.330 0.000 2.579 152 K HA 0.431 4.756 4.320 0.007 0.000 0.284 152 K C -2.760 173.558 176.600 -0.470 0.000 0.990 152 K CA -1.626 54.297 56.287 -0.606 0.000 0.880 152 K CB 1.282 33.440 32.500 -0.570 0.000 1.488 152 K HN -0.090 nan 8.250 nan 0.000 0.425 153 P HA -0.265 nan 4.420 nan 0.000 0.216 153 P C 1.322 178.516 177.300 -0.176 0.000 1.150 153 P CA 2.051 64.986 63.100 -0.275 0.000 0.843 153 P CB 0.060 31.637 31.700 -0.206 0.000 0.787 154 S N -1.807 113.798 115.700 -0.159 0.000 2.474 154 S HA -0.076 4.398 4.470 0.007 0.000 0.235 154 S C 1.516 176.075 174.600 -0.068 0.000 0.997 154 S CA 0.901 59.049 58.200 -0.086 0.000 0.949 154 S CB -1.021 62.145 63.200 -0.058 0.000 0.766 154 S HN 0.075 nan 8.310 nan 0.000 0.517 155 N N 1.139 119.780 118.700 -0.098 0.000 2.268 155 N HA 0.329 5.073 4.740 0.007 0.000 0.204 155 N C -0.778 174.667 175.510 -0.108 0.000 1.124 155 N CA 0.162 53.167 53.050 -0.074 0.000 0.838 155 N CB 0.231 38.681 38.487 -0.062 0.000 0.994 155 N HN 0.482 nan 8.380 nan 0.000 0.489 156 L N 0.788 121.939 121.223 -0.120 0.000 2.345 156 L HA 0.550 4.894 4.340 0.007 0.000 0.274 156 L C -0.159 176.657 176.870 -0.089 0.000 0.999 156 L CA -0.851 53.913 54.840 -0.126 0.000 0.849 156 L CB 1.582 43.544 42.059 -0.162 0.000 1.220 156 L HN -0.124 nan 8.230 nan 0.000 0.422 157 A N 3.993 126.772 122.820 -0.068 0.000 2.366 157 A HA 0.715 5.039 4.320 0.007 0.000 0.272 157 A C -0.289 177.254 177.584 -0.068 0.000 1.135 157 A CA -0.284 51.724 52.037 -0.050 0.000 0.804 157 A CB 0.757 19.742 19.000 -0.024 0.000 1.064 157 A HN 0.425 nan 8.150 nan 0.000 0.499 158 V N 3.906 123.783 119.914 -0.061 0.000 2.709 158 V HA 0.356 4.480 4.120 0.007 0.000 0.308 158 V C -0.253 175.814 176.094 -0.046 0.000 1.062 158 V CA -0.964 61.294 62.300 -0.070 0.000 0.901 158 V CB 1.793 33.569 31.823 -0.078 0.000 1.003 158 V HN 1.103 nan 8.190 nan 0.000 0.425 159 N N 2.437 121.113 118.700 -0.040 0.000 2.538 159 N HA 0.278 5.022 4.740 0.007 0.000 0.292 159 N C 0.564 176.065 175.510 -0.014 0.000 1.262 159 N CA -0.680 52.358 53.050 -0.020 0.000 0.976 159 N CB 0.681 39.158 38.487 -0.016 0.000 1.161 159 N HN 0.589 nan 8.380 nan 0.000 0.598 160 E N -1.290 118.908 120.200 -0.004 0.000 2.268 160 E HA -0.098 4.257 4.350 0.007 0.000 0.195 160 E C -0.254 176.349 176.600 0.005 0.000 0.995 160 E CA 0.856 57.255 56.400 -0.003 0.000 0.836 160 E CB -0.067 29.635 29.700 0.003 0.000 0.763 160 E HN 0.528 nan 8.360 nan 0.000 0.491 161 D N -0.426 119.989 120.400 0.024 0.000 2.325 161 D HA 0.046 4.690 4.640 0.007 0.000 0.234 161 D C 0.214 176.587 176.300 0.121 0.000 1.122 161 D CA 0.076 54.110 54.000 0.056 0.000 0.850 161 D CB -0.020 40.818 40.800 0.063 0.000 0.921 161 D HN 0.103 nan 8.370 nan 0.000 0.513 162 C N 1.182 120.521 119.300 0.064 0.000 4.358 162 C HA -0.183 4.281 4.460 0.007 0.000 0.287 162 C C 0.537 175.537 174.990 0.017 0.000 1.414 162 C CA 0.060 59.118 59.018 0.068 0.000 1.949 162 C CB -2.321 25.508 27.740 0.148 0.000 1.274 162 C HN 0.383 nan 8.230 nan 0.000 0.793 163 E N -0.190 120.019 120.200 0.014 0.000 2.229 163 E HA 0.528 4.883 4.350 0.007 0.000 0.283 163 E C -0.099 176.413 176.600 -0.146 0.000 1.030 163 E CA -0.152 56.202 56.400 -0.076 0.000 0.836 163 E CB 1.167 30.868 29.700 0.002 0.000 1.068 163 E HN 0.558 nan 8.360 nan 0.000 0.401 164 L N 2.956 124.043 121.223 -0.225 0.000 2.334 164 L HA 0.492 4.837 4.340 0.007 0.000 0.276 164 L C -1.033 175.745 176.870 -0.153 0.000 1.014 164 L CA -0.534 54.188 54.840 -0.195 0.000 0.815 164 L CB 1.059 42.965 42.059 -0.255 0.000 1.268 164 L HN 0.371 nan 8.230 nan 0.000 0.428 165 K N 4.970 125.302 120.400 -0.112 0.000 2.427 165 K HA 0.510 4.834 4.320 0.007 0.000 0.252 165 K C -1.324 175.237 176.600 -0.066 0.000 0.931 165 K CA -0.661 55.583 56.287 -0.072 0.000 0.793 165 K CB 2.363 34.838 32.500 -0.041 0.000 1.211 165 K HN 0.514 nan 8.250 nan 0.000 0.426 166 I N 4.109 124.649 120.570 -0.050 0.000 2.371 166 I HA 0.166 4.340 4.170 0.007 0.000 0.290 166 I C -0.412 175.728 176.117 0.037 0.000 1.028 166 I CA -0.397 60.849 61.300 -0.089 0.000 1.345 166 I CB 0.391 38.288 38.000 -0.172 0.000 1.407 166 I HN 0.259 nan 8.210 nan 0.000 0.501 167 L N 4.891 126.129 121.223 0.025 0.000 2.256 167 L HA 0.461 4.805 4.340 0.007 0.000 0.261 167 L C -0.328 176.631 176.870 0.148 0.000 1.022 167 L CA -0.372 54.547 54.840 0.132 0.000 0.828 167 L CB 1.091 43.197 42.059 0.079 0.000 1.374 167 L HN 0.494 nan 8.230 nan 0.000 0.436 168 D N 0.503 121.015 120.400 0.186 0.000 2.848 168 D HA -0.209 4.435 4.640 0.007 0.000 0.245 168 D C -0.963 175.302 176.300 -0.060 0.000 1.122 168 D CA 0.549 54.598 54.000 0.081 0.000 0.769 168 D CB -0.866 39.965 40.800 0.051 0.000 1.025 168 D HN 0.095 nan 8.370 nan 0.000 0.423 169 F N 0.422 120.195 119.950 -0.295 0.000 2.496 169 F HA 0.350 4.881 4.527 0.006 0.000 0.344 169 F C 2.053 177.589 175.800 -0.440 0.000 1.155 169 F CA 0.343 57.945 58.000 -0.663 0.000 1.302 169 F CB 0.623 39.394 39.000 -0.382 0.000 1.159 169 F HN 0.136 nan 8.300 nan 0.000 0.595 170 G N 3.416 112.045 108.800 -0.285 0.000 2.661 170 G HA2 0.264 4.228 3.960 0.007 0.000 0.292 170 G HA3 0.264 4.228 3.960 0.007 0.000 0.292 170 G C 0.520 175.384 174.900 -0.060 0.000 0.781 170 G CA -0.098 44.942 45.100 -0.101 0.000 1.860 170 G HN 0.676 nan 8.290 nan 0.000 0.512 171 L N 1.426 122.583 121.223 -0.109 0.000 2.349 171 L HA 0.334 4.678 4.340 0.007 0.000 0.200 171 L C 1.883 178.670 176.870 -0.139 0.000 1.064 171 L CA 0.490 55.265 54.840 -0.109 0.000 0.821 171 L CB -0.107 41.868 42.059 -0.140 0.000 1.027 171 L HN 0.474 nan 8.230 nan 0.000 0.476 172 A N 0.023 122.715 122.820 -0.213 0.000 2.295 172 A HA 0.514 4.838 4.320 0.007 0.000 0.318 172 A C -0.316 177.169 177.584 -0.164 0.000 1.134 172 A CA -0.568 51.342 52.037 -0.212 0.000 0.827 172 A CB 0.510 19.336 19.000 -0.290 0.000 1.136 172 A HN 0.046 nan 8.150 nan 0.000 0.493 173 R N 1.031 121.469 120.500 -0.104 0.000 2.537 173 R HA 0.148 4.492 4.340 0.007 0.000 0.280 173 R C -0.595 175.666 176.300 -0.065 0.000 1.058 173 R CA 0.141 56.219 56.100 -0.036 0.000 1.057 173 R CB 0.001 30.293 30.300 -0.013 0.000 0.973 173 R HN 0.801 nan 8.270 nan 0.000 0.438 174 H N -0.150 118.892 119.070 -0.047 0.000 2.679 174 H HA 0.035 4.595 4.556 0.007 0.000 0.369 174 H C 0.635 175.956 175.328 -0.012 0.000 1.178 174 H CA 0.492 56.526 56.048 -0.024 0.000 1.419 174 H CB 0.505 30.252 29.762 -0.026 0.000 1.458 174 H HN 0.552 nan 8.280 nan 0.000 0.605 175 T N -0.985 113.634 114.554 0.108 0.000 2.868 175 T HA 0.012 4.366 4.350 0.007 0.000 0.292 175 T C 0.843 175.590 174.700 0.078 0.000 1.028 175 T CA -0.832 61.309 62.100 0.069 0.000 1.059 175 T CB 0.761 69.657 68.868 0.046 0.000 0.991 175 T HN 0.473 nan 8.240 nan 0.000 0.531 176 D N 0.565 120.996 120.400 0.051 0.000 2.178 176 D HA -0.093 4.551 4.640 0.007 0.000 0.201 176 D C 1.595 177.927 176.300 0.054 0.000 0.980 176 D CA 1.334 55.363 54.000 0.048 0.000 0.842 176 D CB -0.331 40.482 40.800 0.022 0.000 0.948 176 D HN 0.826 nan 8.370 nan 0.000 0.472 177 D N 0.731 121.156 120.400 0.043 0.000 2.117 177 D HA -0.144 4.500 4.640 0.007 0.000 0.198 177 D C 1.964 178.285 176.300 0.034 0.000 0.982 177 D CA 1.144 55.166 54.000 0.036 0.000 0.828 177 D CB 0.025 40.841 40.800 0.026 0.000 0.967 177 D HN 0.394 nan 8.370 nan 0.000 0.464 178 E N -0.519 119.707 120.200 0.044 0.000 2.347 178 E HA -0.129 4.225 4.350 0.007 0.000 0.196 178 E C 1.461 178.056 176.600 -0.008 0.000 1.008 178 E CA 0.485 56.906 56.400 0.035 0.000 0.852 178 E CB -0.181 29.571 29.700 0.085 0.000 0.783 178 E HN 0.298 nan 8.360 nan 0.000 0.505 179 M N 1.589 121.191 119.600 0.003 0.000 2.561 179 M HA 0.120 4.604 4.480 0.007 0.000 0.238 179 M C 0.114 176.416 176.300 0.002 0.000 1.131 179 M CA 0.529 55.802 55.300 -0.044 0.000 1.046 179 M CB 0.227 32.826 32.600 -0.000 0.000 1.532 179 M HN -0.081 nan 8.290 nan 0.000 0.497 180 T N 0.830 115.408 114.554 0.040 0.000 2.837 180 T HA 0.604 4.958 4.350 0.007 0.000 0.285 180 T C 0.696 175.425 174.700 0.048 0.000 0.984 180 T CA 0.370 62.520 62.100 0.084 0.000 1.049 180 T CB 1.750 70.666 68.868 0.080 0.000 0.947 180 T HN 0.622 nan 8.240 nan 0.000 0.472 181 G N 1.761 110.615 108.800 0.089 0.000 2.545 181 G HA2 -0.221 3.743 3.960 0.007 0.000 0.216 181 G HA3 -0.221 3.743 3.960 0.007 0.000 0.216 181 G C -0.779 174.233 174.900 0.186 0.000 1.314 181 G CA -0.611 44.567 45.100 0.130 0.000 0.906 181 G HN 0.767 nan 8.290 nan 0.000 0.563 182 Y N 1.664 122.032 120.300 0.113 0.000 2.570 182 Y HA 0.473 5.027 4.550 0.007 0.000 0.336 182 Y C 0.859 176.809 175.900 0.083 0.000 1.284 182 Y CA 0.044 58.295 58.100 0.252 0.000 1.761 182 Y CB -0.183 38.427 38.460 0.250 0.000 1.724 182 Y HN 1.090 nan 8.280 nan 0.000 0.455 183 V N 1.296 120.950 119.914 -0.432 0.000 2.638 183 V HA 0.738 4.863 4.120 0.007 0.000 0.306 183 V C 0.590 175.659 176.094 -1.708 0.000 1.052 183 V CA -0.339 61.467 62.300 -0.824 0.000 0.885 183 V CB 1.104 32.692 31.823 -0.392 0.000 0.999 183 V HN 0.512 nan 8.190 nan 0.000 0.424 184 A N 2.869 124.695 122.820 -1.657 0.000 2.070 184 A HA -0.052 4.272 4.320 0.007 0.000 0.220 184 A C 2.055 179.368 177.584 -0.451 0.000 1.159 184 A CA 2.189 53.521 52.037 -1.174 0.000 0.656 184 A CB -0.883 17.819 19.000 -0.498 0.000 0.800 184 A HN 1.521 nan 8.150 nan 0.000 0.453 185 T N -2.893 111.414 114.554 -0.413 0.000 2.977 185 T HA -0.113 4.242 4.350 0.007 0.000 0.271 185 T C 1.728 176.272 174.700 -0.260 0.000 1.105 185 T CA 1.443 63.391 62.100 -0.253 0.000 1.116 185 T CB -0.151 68.589 68.868 -0.214 0.000 0.878 185 T HN 0.540 nan 8.240 nan 0.000 0.509 186 R N -1.476 118.834 120.500 -0.316 0.000 2.344 186 R HA 0.163 4.507 4.340 0.007 0.000 0.209 186 R C 1.375 177.655 176.300 -0.033 0.000 0.886 186 R CA -0.194 55.776 56.100 -0.217 0.000 1.040 186 R CB 0.171 30.290 30.300 -0.302 0.000 1.114 186 R HN 0.351 nan 8.270 nan 0.000 0.547 187 W N 0.170 121.383 121.300 -0.145 0.000 2.421 187 W HA -0.104 4.560 4.660 0.007 0.000 0.270 187 W C 0.654 176.954 176.519 -0.366 0.000 1.233 187 W CA 0.651 57.819 57.345 -0.295 0.000 1.226 187 W CB -0.532 28.622 29.460 -0.510 0.000 1.121 187 W HN 0.160 nan 8.180 nan 0.000 0.579 188 Y N -0.339 120.118 120.300 0.262 0.000 2.458 188 Y HA 0.233 4.787 4.550 0.007 0.000 0.256 188 Y C 1.187 177.240 175.900 0.255 0.000 1.159 188 Y CA -0.332 57.914 58.100 0.243 0.000 1.261 188 Y CB -0.263 38.272 38.460 0.126 0.000 1.119 188 Y HN -0.431 nan 8.280 nan 0.000 0.524 189 R N 1.397 122.034 120.500 0.228 0.000 2.390 189 R HA 0.503 4.847 4.340 0.007 0.000 0.291 189 R C 0.242 176.499 176.300 -0.070 0.000 1.070 189 R CA -0.326 55.810 56.100 0.059 0.000 1.014 189 R CB 0.787 31.031 30.300 -0.093 0.000 1.007 189 R HN 0.164 nan 8.270 nan 0.000 0.466 190 A N 4.925 127.595 122.820 -0.250 0.000 2.462 190 A HA 0.210 4.534 4.320 0.007 0.000 0.243 190 A C -1.248 175.864 177.584 -0.785 0.000 1.076 190 A CA -1.044 50.494 52.037 -0.833 0.000 0.773 190 A CB 0.053 18.772 19.000 -0.468 0.000 1.010 190 A HN 0.458 nan 8.150 nan 0.000 0.493 191 P HA -0.176 nan 4.420 nan 0.000 0.220 191 P C 1.117 177.678 177.300 -1.231 0.000 1.148 191 P CA 1.419 63.921 63.100 -0.996 0.000 0.803 191 P CB 0.097 31.181 31.700 -1.027 0.000 0.782 192 E N 0.415 120.027 120.200 -0.980 0.000 2.106 192 E HA -0.152 4.202 4.350 0.007 0.000 0.192 192 E C 2.117 178.488 176.600 -0.382 0.000 0.984 192 E CA 0.857 56.866 56.400 -0.650 0.000 0.806 192 E CB -1.209 28.425 29.700 -0.109 0.000 0.750 192 E HN 0.286 nan 8.360 nan 0.000 0.458 193 I N 0.230 120.600 120.570 -0.333 0.000 2.406 193 I HA -0.136 4.038 4.170 0.007 0.000 0.249 193 I C 2.818 178.786 176.117 -0.249 0.000 1.122 193 I CA 0.677 61.822 61.300 -0.257 0.000 1.431 193 I CB -0.015 37.800 38.000 -0.309 0.000 1.087 193 I HN 0.077 nan 8.210 nan 0.000 0.424 194 M N 0.202 119.618 119.600 -0.308 0.000 2.117 194 M HA -0.190 4.294 4.480 0.007 0.000 0.262 194 M C 1.392 177.631 176.300 -0.101 0.000 1.065 194 M CA 1.946 57.127 55.300 -0.198 0.000 1.114 194 M CB 0.051 32.497 32.600 -0.255 0.000 1.361 194 M HN 0.214 nan 8.290 nan 0.000 0.408 195 L N -0.145 120.904 121.223 -0.290 0.000 2.667 195 L HA 0.160 4.504 4.340 0.007 0.000 0.232 195 L C 0.389 177.206 176.870 -0.089 0.000 1.138 195 L CA -0.337 54.388 54.840 -0.191 0.000 0.921 195 L CB -0.254 41.665 42.059 -0.233 0.000 1.180 195 L HN 0.431 nan 8.230 nan 0.000 0.487 196 N N -0.147 118.489 118.700 -0.105 0.000 2.714 196 N HA -0.240 4.504 4.740 0.007 0.000 0.253 196 N C 0.416 176.043 175.510 0.196 0.000 1.024 196 N CA 0.293 53.367 53.050 0.040 0.000 0.726 196 N CB -0.900 37.619 38.487 0.053 0.000 0.908 196 N HN 0.295 nan 8.380 nan 0.000 0.542 197 W N -0.045 121.262 121.300 0.013 0.000 2.388 197 W HA 0.152 4.817 4.660 0.007 0.000 0.294 197 W C 1.599 178.120 176.519 0.004 0.000 1.212 197 W CA 1.187 58.535 57.345 0.004 0.000 1.271 197 W CB -0.470 28.983 29.460 -0.010 0.000 1.126 197 W HN 0.528 nan 8.180 nan 0.000 0.535 198 M N -3.423 116.328 119.600 0.253 0.000 3.147 198 M HA 0.312 4.796 4.480 0.007 0.000 0.276 198 M C -1.128 175.297 176.300 0.208 0.000 1.211 198 M CA -0.834 54.555 55.300 0.148 0.000 0.820 198 M CB 1.664 34.347 32.600 0.139 0.000 1.621 198 M HN -0.194 nan 8.290 nan 0.000 0.507 199 H N 1.654 120.771 119.070 0.078 0.000 3.091 199 H HA 0.230 4.791 4.556 0.007 0.000 0.289 199 H C -0.964 174.384 175.328 0.032 0.000 0.995 199 H CA -0.177 55.888 56.048 0.028 0.000 1.461 199 H CB 0.064 29.800 29.762 -0.042 0.000 1.510 199 H HN 0.512 nan 8.280 nan 0.000 0.546 200 Y N 2.947 123.316 120.300 0.116 0.000 2.330 200 Y HA 0.164 4.718 4.550 0.007 0.000 0.341 200 Y C 0.070 175.987 175.900 0.029 0.000 1.278 200 Y CA -1.003 57.127 58.100 0.049 0.000 1.453 200 Y CB 0.539 39.006 38.460 0.011 0.000 1.342 200 Y HN 0.770 nan 8.280 nan 0.000 0.590 201 N N -1.455 117.294 118.700 0.083 0.000 3.204 201 N HA 0.158 4.902 4.740 0.007 0.000 0.285 201 N C 0.117 175.670 175.510 0.071 0.000 1.536 201 N CA -0.611 52.422 53.050 -0.029 0.000 0.832 201 N CB 0.880 39.340 38.487 -0.044 0.000 1.645 201 N HN 0.740 nan 8.380 nan 0.000 0.586 202 Q N -1.251 118.507 119.800 -0.070 0.000 2.226 202 Q HA -0.149 4.195 4.340 0.007 0.000 0.204 202 Q C 1.231 177.142 176.000 -0.148 0.000 0.975 202 Q CA 1.990 57.649 55.803 -0.240 0.000 0.866 202 Q CB -0.553 27.773 28.738 -0.686 0.000 0.915 202 Q HN 0.710 nan 8.270 nan 0.000 0.440 203 T N 1.128 115.666 114.554 -0.027 0.000 2.869 203 T HA -0.140 4.214 4.350 0.007 0.000 0.270 203 T C 1.849 176.651 174.700 0.170 0.000 1.082 203 T CA 1.535 63.693 62.100 0.097 0.000 1.123 203 T CB -0.533 68.392 68.868 0.096 0.000 0.856 203 T HN 0.459 nan 8.240 nan 0.000 0.499 204 V N 0.131 120.140 119.914 0.157 0.000 2.380 204 V HA -0.178 3.946 4.120 0.007 0.000 0.251 204 V C 2.124 178.346 176.094 0.213 0.000 1.063 204 V CA 2.366 64.762 62.300 0.161 0.000 1.055 204 V CB -0.856 31.029 31.823 0.103 0.000 0.657 204 V HN 0.358 nan 8.190 nan 0.000 0.455 205 D N 0.477 121.009 120.400 0.220 0.000 2.178 205 D HA -0.054 4.590 4.640 0.007 0.000 0.202 205 D C 2.209 178.627 176.300 0.197 0.000 0.974 205 D CA 1.419 55.547 54.000 0.213 0.000 0.841 205 D CB -0.128 40.848 40.800 0.293 0.000 0.953 205 D HN 0.448 nan 8.370 nan 0.000 0.478 206 I N 0.349 121.060 120.570 0.234 0.000 2.315 206 I HA -0.210 3.965 4.170 0.007 0.000 0.248 206 I C 2.390 178.628 176.117 0.202 0.000 1.117 206 I CA 0.645 62.059 61.300 0.189 0.000 1.404 206 I CB -1.080 37.032 38.000 0.188 0.000 1.071 206 I HN 0.265 nan 8.210 nan 0.000 0.419 207 W N 2.342 123.702 121.300 0.099 0.000 2.318 207 W HA -0.260 4.404 4.660 0.007 0.000 0.313 207 W C 2.565 179.162 176.519 0.129 0.000 1.221 207 W CA 2.071 59.484 57.345 0.113 0.000 1.266 207 W CB -0.319 29.197 29.460 0.093 0.000 1.150 207 W HN 0.123 nan 8.180 nan 0.000 0.496 208 S N 0.749 116.651 115.700 0.335 0.000 2.370 208 S HA -0.205 4.269 4.470 0.007 0.000 0.226 208 S C 1.829 176.493 174.600 0.107 0.000 1.033 208 S CA 1.788 60.137 58.200 0.247 0.000 1.011 208 S CB -0.863 62.448 63.200 0.185 0.000 0.852 208 S HN 0.144 nan 8.310 nan 0.000 0.457 209 V N 1.768 121.709 119.914 0.046 0.000 2.343 209 V HA -0.144 3.980 4.120 0.007 0.000 0.247 209 V C 2.640 178.716 176.094 -0.030 0.000 1.051 209 V CA 1.887 64.184 62.300 -0.006 0.000 1.036 209 V CB -1.554 30.263 31.823 -0.011 0.000 0.654 209 V HN 0.593 nan 8.190 nan 0.000 0.451 210 G N -0.997 107.757 108.800 -0.077 0.000 2.418 210 G HA2 -0.269 3.695 3.960 0.007 0.000 0.217 210 G HA3 -0.269 3.695 3.960 0.007 0.000 0.217 210 G C 1.740 176.525 174.900 -0.192 0.000 1.158 210 G CA 1.333 46.331 45.100 -0.170 0.000 0.771 210 G HN 0.541 nan 8.290 nan 0.000 0.545 211 C N 0.355 119.557 119.300 -0.165 0.000 2.413 211 C HA -0.002 4.463 4.460 0.007 0.000 0.276 211 C C 2.841 177.873 174.990 0.070 0.000 1.248 211 C CA 0.586 59.561 59.018 -0.072 0.000 1.742 211 C CB -1.038 26.760 27.740 0.096 0.000 2.017 211 C HN 0.474 nan 8.230 nan 0.000 0.481 212 I N 0.332 120.977 120.570 0.126 0.000 2.163 212 I HA -0.267 3.907 4.170 0.007 0.000 0.240 212 I C 2.662 178.787 176.117 0.014 0.000 1.081 212 I CA 1.728 63.079 61.300 0.084 0.000 1.353 212 I CB -0.486 37.505 38.000 -0.016 0.000 1.054 212 I HN 0.332 nan 8.210 nan 0.000 0.407 213 M N 0.837 120.420 119.600 -0.028 0.000 2.082 213 M HA -0.274 4.210 4.480 0.007 0.000 0.258 213 M C 2.415 178.650 176.300 -0.108 0.000 1.069 213 M CA 2.360 57.630 55.300 -0.051 0.000 1.102 213 M CB -0.171 32.383 32.600 -0.076 0.000 1.336 213 M HN 0.286 nan 8.290 nan 0.000 0.404 214 A N -0.102 122.615 122.820 -0.172 0.000 1.883 214 A HA -0.276 4.048 4.320 0.007 0.000 0.217 214 A C 1.959 179.531 177.584 -0.020 0.000 1.186 214 A CA 2.213 54.147 52.037 -0.171 0.000 0.624 214 A CB -1.034 17.874 19.000 -0.153 0.000 0.822 214 A HN 0.745 nan 8.150 nan 0.000 0.444 215 E N -0.225 119.970 120.200 -0.009 0.000 2.106 215 E HA -0.130 4.224 4.350 0.007 0.000 0.192 215 E C 1.913 178.534 176.600 0.035 0.000 0.984 215 E CA 0.888 57.304 56.400 0.026 0.000 0.806 215 E CB -0.202 29.549 29.700 0.085 0.000 0.750 215 E HN 0.647 nan 8.360 nan 0.000 0.458 216 L N 0.408 121.649 121.223 0.030 0.000 2.046 216 L HA -0.194 4.150 4.340 0.007 0.000 0.208 216 L C 2.546 179.446 176.870 0.049 0.000 1.077 216 L CA 0.890 55.755 54.840 0.042 0.000 0.747 216 L CB -0.431 41.658 42.059 0.050 0.000 0.896 216 L HN 0.268 nan 8.230 nan 0.000 0.432 217 L N -0.456 120.785 121.223 0.030 0.000 2.093 217 L HA -0.164 4.180 4.340 0.007 0.000 0.208 217 L C 2.629 179.538 176.870 0.064 0.000 1.085 217 L CA 1.913 56.777 54.840 0.040 0.000 0.755 217 L CB -0.642 41.410 42.059 -0.012 0.000 0.904 217 L HN 0.456 nan 8.230 nan 0.000 0.435 218 T N -4.943 109.652 114.554 0.068 0.000 3.014 218 T HA 0.234 4.588 4.350 0.007 0.000 0.250 218 T C 1.509 176.223 174.700 0.024 0.000 1.060 218 T CA 0.479 62.609 62.100 0.050 0.000 1.040 218 T CB 0.715 69.607 68.868 0.040 0.000 0.971 218 T HN 0.408 nan 8.240 nan 0.000 0.497 219 G N 1.880 110.697 108.800 0.029 0.000 2.162 219 G HA2 -0.219 3.746 3.960 0.007 0.000 0.260 219 G HA3 -0.219 3.746 3.960 0.007 0.000 0.260 219 G C 0.060 174.969 174.900 0.015 0.000 0.976 219 G CA 0.040 45.156 45.100 0.026 0.000 0.655 219 G HN 0.675 nan 8.290 nan 0.000 0.533 220 R N 0.101 120.597 120.500 -0.007 0.000 2.744 220 R HA 0.520 4.864 4.340 0.007 0.000 0.279 220 R C -0.073 176.179 176.300 -0.080 0.000 0.977 220 R CA -0.393 55.681 56.100 -0.043 0.000 0.906 220 R CB 0.814 31.068 30.300 -0.077 0.000 1.197 220 R HN 0.154 nan 8.270 nan 0.000 0.463 221 T N 2.803 117.280 114.554 -0.128 0.000 2.908 221 T HA -0.026 4.329 4.350 0.007 0.000 0.301 221 T C 1.607 176.105 174.700 -0.337 0.000 1.019 221 T CA -0.166 61.791 62.100 -0.237 0.000 1.152 221 T CB 0.512 69.108 68.868 -0.454 0.000 0.966 221 T HN 0.363 nan 8.240 nan 0.000 0.540 222 L N 2.575 123.554 121.223 -0.408 0.000 2.027 222 L HA 0.203 4.548 4.340 0.007 0.000 0.206 222 L C 0.398 176.815 176.870 -0.754 0.000 1.074 222 L CA 1.769 56.219 54.840 -0.650 0.000 0.745 222 L CB -0.217 41.318 42.059 -0.873 0.000 0.898 222 L HN 0.643 nan 8.230 nan 0.000 0.433 223 F N 1.009 120.785 119.950 -0.289 0.000 2.523 223 F HA 0.402 4.933 4.527 0.007 0.000 0.322 223 F C -2.111 173.364 175.800 -0.542 0.000 1.361 223 F CA -2.752 55.087 58.000 -0.268 0.000 1.151 223 F CB 0.015 38.960 39.000 -0.091 0.000 1.391 223 F HN 0.040 nan 8.300 nan 0.000 0.566 224 P HA 0.154 nan 4.420 nan 0.000 0.225 224 P C 0.601 177.614 177.300 -0.479 0.000 1.813 224 P CA 0.258 62.507 63.100 -1.418 0.000 1.013 224 P CB 0.378 31.375 31.700 -1.173 0.000 1.961 225 G N 1.403 110.115 108.800 -0.146 0.000 2.442 225 G HA2 0.206 4.170 3.960 0.007 0.000 0.249 225 G HA3 0.206 4.170 3.960 0.007 0.000 0.249 225 G C 1.184 176.312 174.900 0.380 0.000 1.263 225 G CA -0.202 44.989 45.100 0.151 0.000 0.846 225 G HN 0.337 nan 8.290 nan 0.000 0.555 226 T N -1.679 113.068 114.554 0.321 0.000 3.085 226 T HA 0.160 4.514 4.350 0.007 0.000 0.263 226 T C 0.450 175.298 174.700 0.246 0.000 1.127 226 T CA 0.917 63.226 62.100 0.349 0.000 1.103 226 T CB -0.386 68.592 68.868 0.182 0.000 0.921 226 T HN 0.790 nan 8.240 nan 0.000 0.510 227 D N -2.284 118.231 120.400 0.192 0.000 2.738 227 D HA 0.181 4.825 4.640 0.007 0.000 0.308 227 D C 0.448 176.827 176.300 0.132 0.000 1.311 227 D CA -0.919 53.177 54.000 0.160 0.000 0.799 227 D CB 0.069 40.959 40.800 0.150 0.000 1.332 227 D HN -0.071 nan 8.370 nan 0.000 0.441 228 H N -0.576 118.516 119.070 0.037 0.000 2.353 228 H HA -0.087 4.473 4.556 0.007 0.000 0.298 228 H C 1.459 176.795 175.328 0.014 0.000 1.103 228 H CA 1.515 57.566 56.048 0.005 0.000 1.293 228 H CB 0.126 29.868 29.762 -0.032 0.000 1.372 228 H HN 0.316 nan 8.280 nan 0.000 0.501 229 I N 0.676 121.338 120.570 0.153 0.000 2.333 229 I HA -0.167 4.007 4.170 0.007 0.000 0.246 229 I C 2.274 178.463 176.117 0.120 0.000 1.106 229 I CA 0.973 62.344 61.300 0.118 0.000 1.411 229 I CB -1.025 37.008 38.000 0.056 0.000 1.082 229 I HN 0.170 nan 8.210 nan 0.000 0.420 230 D N 0.743 121.206 120.400 0.106 0.000 2.123 230 D HA -0.278 4.366 4.640 0.007 0.000 0.196 230 D C 2.247 178.596 176.300 0.082 0.000 0.992 230 D CA 1.494 55.551 54.000 0.095 0.000 0.833 230 D CB 0.046 40.906 40.800 0.099 0.000 0.954 230 D HN 0.321 nan 8.370 nan 0.000 0.455 231 Q N -0.856 118.989 119.800 0.076 0.000 2.079 231 Q HA -0.131 4.213 4.340 0.007 0.000 0.200 231 Q C 2.174 178.157 176.000 -0.030 0.000 0.974 231 Q CA 0.869 56.694 55.803 0.037 0.000 0.840 231 Q CB -0.188 28.570 28.738 0.033 0.000 0.898 231 Q HN 0.353 nan 8.270 nan 0.000 0.430 232 L N 1.186 122.411 121.223 0.005 0.000 2.042 232 L HA -0.209 4.136 4.340 0.007 0.000 0.210 232 L C 1.889 178.779 176.870 0.034 0.000 1.076 232 L CA 1.920 56.769 54.840 0.014 0.000 0.749 232 L CB -0.289 41.848 42.059 0.131 0.000 0.893 232 L HN 0.073 nan 8.230 nan 0.000 0.432 233 K N -0.773 119.669 120.400 0.070 0.000 2.057 233 K HA -0.152 4.172 4.320 0.007 0.000 0.207 233 K C 2.073 178.702 176.600 0.049 0.000 1.049 233 K CA 1.693 58.020 56.287 0.067 0.000 0.931 233 K CB -0.358 32.189 32.500 0.078 0.000 0.714 233 K HN 0.346 nan 8.250 nan 0.000 0.440 234 L N 0.746 121.998 121.223 0.047 0.000 2.042 234 L HA -0.215 4.129 4.340 0.007 0.000 0.210 234 L C 2.361 179.274 176.870 0.071 0.000 1.076 234 L CA 1.219 56.117 54.840 0.097 0.000 0.749 234 L CB -0.491 41.669 42.059 0.170 0.000 0.893 234 L HN 0.177 nan 8.230 nan 0.000 0.432 235 I N -0.285 120.151 120.570 -0.224 0.000 2.142 235 I HA -0.315 3.859 4.170 0.007 0.000 0.240 235 I C 2.405 178.520 176.117 -0.004 0.000 1.078 235 I CA 1.418 62.463 61.300 -0.424 0.000 1.343 235 I CB -0.247 37.462 38.000 -0.484 0.000 1.046 235 I HN 0.191 nan 8.210 nan 0.000 0.405 236 L N 0.054 121.296 121.223 0.033 0.000 2.141 236 L HA -0.182 4.162 4.340 0.007 0.000 0.209 236 L C 2.688 179.615 176.870 0.096 0.000 1.094 236 L CA 0.922 55.814 54.840 0.087 0.000 0.763 236 L CB -0.586 41.516 42.059 0.073 0.000 0.908 236 L HN 0.212 nan 8.230 nan 0.000 0.437 237 R N 0.638 121.189 120.500 0.085 0.000 2.091 237 R HA -0.217 4.127 4.340 0.007 0.000 0.238 237 R C 2.154 178.518 176.300 0.107 0.000 1.136 237 R CA 1.640 57.789 56.100 0.081 0.000 0.959 237 R CB -0.396 29.943 30.300 0.065 0.000 0.856 237 R HN 0.214 nan 8.270 nan 0.000 0.437 238 L N -0.295 121.021 121.223 0.156 0.000 2.034 238 L HA -0.013 4.331 4.340 0.007 0.000 0.203 238 L C 2.074 179.116 176.870 0.285 0.000 1.074 238 L CA 1.780 56.720 54.840 0.167 0.000 0.748 238 L CB -0.277 41.899 42.059 0.195 0.000 0.905 238 L HN 0.196 nan 8.230 nan 0.000 0.439 239 V N -2.271 117.834 119.914 0.318 0.000 3.354 239 V HA 0.544 4.668 4.120 0.007 0.000 0.258 239 V C 0.958 177.191 176.094 0.231 0.000 1.159 239 V CA 0.313 62.825 62.300 0.353 0.000 1.125 239 V CB -1.081 30.988 31.823 0.410 0.000 0.774 239 V HN 0.712 nan 8.190 nan 0.000 0.464 240 G N 0.752 109.657 108.800 0.174 0.000 2.619 240 G HA2 0.030 3.994 3.960 0.007 0.000 0.686 240 G HA3 0.030 3.994 3.960 0.007 0.000 0.686 240 G C -0.293 174.664 174.900 0.096 0.000 1.256 240 G CA -0.325 44.844 45.100 0.116 0.000 0.826 240 G HN 1.260 nan 8.290 nan 0.000 0.619 241 T N 0.255 114.842 114.554 0.055 0.000 2.899 241 T HA 0.635 4.990 4.350 0.007 0.000 0.295 241 T C -1.949 172.759 174.700 0.014 0.000 1.033 241 T CA -0.719 61.396 62.100 0.025 0.000 1.084 241 T CB 1.279 70.141 68.868 -0.011 0.000 0.979 241 T HN 0.561 nan 8.240 nan 0.000 0.532 242 P HA 0.382 nan 4.420 nan 0.000 0.272 242 P C 0.507 177.780 177.300 -0.044 0.000 1.223 242 P CA -0.304 62.774 63.100 -0.035 0.000 0.784 242 P CB 0.229 31.859 31.700 -0.116 0.000 0.923 243 G N 0.203 108.986 108.800 -0.028 0.000 2.557 243 G HA2 0.384 4.348 3.960 0.007 0.000 0.292 243 G HA3 0.384 4.348 3.960 0.007 0.000 0.292 243 G C 1.051 175.923 174.900 -0.048 0.000 1.237 243 G CA -0.097 44.985 45.100 -0.030 0.000 0.978 243 G HN 0.465 nan 8.290 nan 0.000 0.498 244 A N -0.963 121.833 122.820 -0.041 0.000 1.940 244 A HA -0.081 4.243 4.320 0.007 0.000 0.219 244 A C 2.043 179.600 177.584 -0.045 0.000 1.176 244 A CA 2.159 54.169 52.037 -0.046 0.000 0.631 244 A CB -0.575 18.404 19.000 -0.035 0.000 0.814 244 A HN 0.784 nan 8.150 nan 0.000 0.446 245 E N -0.688 119.493 120.200 -0.030 0.000 2.058 245 E HA -0.218 4.136 4.350 0.007 0.000 0.194 245 E C 1.918 178.500 176.600 -0.029 0.000 0.997 245 E CA 1.518 57.905 56.400 -0.022 0.000 0.801 245 E CB -0.197 29.498 29.700 -0.008 0.000 0.746 245 E HN 0.462 nan 8.360 nan 0.000 0.450 246 L N 0.920 122.123 121.223 -0.034 0.000 2.056 246 L HA -0.100 4.245 4.340 0.007 0.000 0.207 246 L C 2.172 178.978 176.870 -0.107 0.000 1.078 246 L CA 1.334 56.146 54.840 -0.046 0.000 0.749 246 L CB -0.458 41.582 42.059 -0.031 0.000 0.901 246 L HN 0.218 nan 8.230 nan 0.000 0.433 247 L N -0.466 120.677 121.223 -0.133 0.000 2.013 247 L HA -0.303 4.041 4.340 0.007 0.000 0.212 247 L C 2.593 179.382 176.870 -0.135 0.000 1.073 247 L CA 1.750 56.486 54.840 -0.174 0.000 0.753 247 L CB -0.584 41.386 42.059 -0.147 0.000 0.890 247 L HN 0.259 nan 8.230 nan 0.000 0.432 248 K N 0.072 120.419 120.400 -0.089 0.000 2.113 248 K HA -0.214 4.110 4.320 0.007 0.000 0.208 248 K C 1.961 178.525 176.600 -0.060 0.000 1.047 248 K CA 1.457 57.705 56.287 -0.066 0.000 0.928 248 K CB -0.095 32.378 32.500 -0.045 0.000 0.716 248 K HN 0.323 nan 8.250 nan 0.000 0.446 249 K N 0.466 120.832 120.400 -0.056 0.000 2.432 249 K HA 0.040 4.364 4.320 0.007 0.000 0.196 249 K C 0.368 176.945 176.600 -0.038 0.000 1.038 249 K CA 0.339 56.606 56.287 -0.034 0.000 0.986 249 K CB 0.108 32.605 32.500 -0.005 0.000 0.782 249 K HN 0.117 nan 8.250 nan 0.000 0.485 250 I N 2.046 122.561 120.570 -0.093 0.000 2.389 250 I HA -0.054 4.120 4.170 0.007 0.000 0.295 250 I C 0.921 176.994 176.117 -0.072 0.000 1.117 250 I CA -0.064 61.170 61.300 -0.111 0.000 1.317 250 I CB 1.134 38.934 38.000 -0.334 0.000 1.431 250 I HN 0.050 nan 8.210 nan 0.000 0.521 251 S N 2.759 118.441 115.700 -0.029 0.000 2.402 251 S HA -0.118 4.356 4.470 0.007 0.000 0.229 251 S C 1.144 175.731 174.600 -0.023 0.000 1.021 251 S CA 0.516 58.693 58.200 -0.039 0.000 0.974 251 S CB -0.033 63.127 63.200 -0.067 0.000 0.800 251 S HN 0.729 nan 8.310 nan 0.000 0.484 252 S N 1.390 117.095 115.700 0.007 0.000 2.488 252 S HA 0.079 4.553 4.470 0.007 0.000 0.278 252 S C 1.003 175.598 174.600 -0.008 0.000 1.259 252 S CA -0.434 57.778 58.200 0.021 0.000 1.061 252 S CB 0.751 63.998 63.200 0.078 0.000 0.910 252 S HN 0.483 nan 8.310 nan 0.000 0.491 253 E N 3.702 123.898 120.200 -0.007 0.000 2.072 253 E HA -0.100 4.255 4.350 0.007 0.000 0.191 253 E C 1.905 178.504 176.600 -0.002 0.000 0.985 253 E CA 1.163 57.555 56.400 -0.014 0.000 0.801 253 E CB -0.232 29.462 29.700 -0.010 0.000 0.750 253 E HN 0.735 nan 8.360 nan 0.000 0.452 254 S N -0.342 115.368 115.700 0.018 0.000 2.355 254 S HA -0.100 4.374 4.470 0.007 0.000 0.222 254 S C 2.026 176.669 174.600 0.072 0.000 1.031 254 S CA 1.124 59.348 58.200 0.039 0.000 0.993 254 S CB -0.257 62.963 63.200 0.034 0.000 0.859 254 S HN 0.422 nan 8.310 nan 0.000 0.453 255 A N 1.702 124.568 122.820 0.077 0.000 1.908 255 A HA -0.139 4.185 4.320 0.007 0.000 0.218 255 A C 2.189 179.761 177.584 -0.020 0.000 1.181 255 A CA 1.862 53.967 52.037 0.113 0.000 0.627 255 A CB -0.750 18.357 19.000 0.179 0.000 0.818 255 A HN 0.616 nan 8.150 nan 0.000 0.445 256 R N -0.447 119.994 120.500 -0.099 0.000 2.073 256 R HA -0.133 4.211 4.340 0.007 0.000 0.234 256 R C 2.061 178.305 176.300 -0.094 0.000 1.134 256 R CA 1.513 57.519 56.100 -0.157 0.000 0.952 256 R CB -0.306 29.912 30.300 -0.137 0.000 0.850 256 R HN 0.548 nan 8.270 nan 0.000 0.433 257 N N -0.137 118.545 118.700 -0.030 0.000 2.061 257 N HA -0.244 4.500 4.740 0.007 0.000 0.193 257 N C 1.610 177.133 175.510 0.021 0.000 1.030 257 N CA 1.535 54.584 53.050 -0.003 0.000 0.856 257 N CB -0.436 38.066 38.487 0.026 0.000 1.023 257 N HN 0.290 nan 8.380 nan 0.000 0.424 258 Y N 1.691 121.971 120.300 -0.032 0.000 2.181 258 Y HA -0.067 4.487 4.550 0.007 0.000 0.288 258 Y C 2.301 178.189 175.900 -0.020 0.000 1.146 258 Y CA 1.148 59.242 58.100 -0.010 0.000 1.164 258 Y CB -0.586 37.886 38.460 0.020 0.000 0.982 258 Y HN -0.014 nan 8.280 nan 0.000 0.515 259 I N 0.372 120.786 120.570 -0.260 0.000 2.194 259 I HA -0.395 3.779 4.170 0.007 0.000 0.246 259 I C 2.296 178.244 176.117 -0.282 0.000 1.093 259 I CA 1.917 63.023 61.300 -0.323 0.000 1.355 259 I CB -0.464 37.371 38.000 -0.274 0.000 1.046 259 I HN 0.321 nan 8.210 nan 0.000 0.413 260 Q N 0.007 119.685 119.800 -0.203 0.000 2.291 260 Q HA -0.146 4.198 4.340 0.007 0.000 0.205 260 Q C 2.280 178.195 176.000 -0.142 0.000 0.970 260 Q CA 1.557 57.271 55.803 -0.147 0.000 0.876 260 Q CB -0.142 28.534 28.738 -0.103 0.000 0.935 260 Q HN 0.623 nan 8.270 nan 0.000 0.455 261 S N -0.284 115.306 115.700 -0.183 0.000 2.447 261 S HA -0.055 4.419 4.470 0.007 0.000 0.233 261 S C 0.713 175.214 174.600 -0.165 0.000 1.006 261 S CA 0.132 58.241 58.200 -0.150 0.000 0.957 261 S CB -0.012 63.116 63.200 -0.120 0.000 0.773 261 S HN 0.070 nan 8.310 nan 0.000 0.507 262 L N 2.840 123.923 121.223 -0.234 0.000 2.417 262 L HA 0.377 4.721 4.340 0.007 0.000 0.268 262 L C 0.634 177.445 176.870 -0.099 0.000 1.158 262 L CA 0.182 54.919 54.840 -0.173 0.000 0.819 262 L CB 0.224 42.163 42.059 -0.199 0.000 1.112 262 L HN 0.098 nan 8.230 nan 0.000 0.458 263 T N 2.918 117.436 114.554 -0.060 0.000 2.888 263 T HA 0.117 4.471 4.350 0.007 0.000 0.301 263 T C 0.324 175.004 174.700 -0.032 0.000 1.001 263 T CA -0.333 61.744 62.100 -0.038 0.000 1.147 263 T CB 0.091 68.947 68.868 -0.020 0.000 0.931 263 T HN 0.416 nan 8.240 nan 0.000 0.541 264 Q N 2.587 122.371 119.800 -0.027 0.000 2.337 264 Q HA 0.369 4.713 4.340 0.007 0.000 0.270 264 Q C -0.330 175.668 176.000 -0.002 0.000 1.002 264 Q CA 0.368 56.160 55.803 -0.019 0.000 0.888 264 Q CB 0.574 29.300 28.738 -0.019 0.000 1.222 264 Q HN 0.553 nan 8.270 nan 0.000 0.400 265 M N 3.552 123.158 119.600 0.009 0.000 2.393 265 M HA 0.440 4.924 4.480 0.007 0.000 0.299 265 M C -2.388 173.934 176.300 0.037 0.000 1.103 265 M CA -2.121 53.194 55.300 0.024 0.000 0.910 265 M CB 2.390 35.010 32.600 0.032 0.000 1.659 265 M HN 0.420 nan 8.290 nan 0.000 0.445 266 P HA 0.168 nan 4.420 nan 0.000 0.276 266 P C -1.225 176.124 177.300 0.082 0.000 1.252 266 P CA -0.504 62.628 63.100 0.053 0.000 0.802 266 P CB 0.738 32.464 31.700 0.043 0.000 1.035 267 K N 1.831 122.290 120.400 0.099 0.000 2.489 267 K HA 0.083 4.407 4.320 0.007 0.000 0.278 267 K C 0.363 177.061 176.600 0.163 0.000 1.000 267 K CA 0.070 56.450 56.287 0.155 0.000 1.012 267 K CB 0.030 32.608 32.500 0.131 0.000 0.903 267 K HN 0.414 nan 8.250 nan 0.000 0.485 268 M N 2.689 122.425 119.600 0.228 0.000 2.202 268 M HA 0.009 4.494 4.480 0.007 0.000 0.316 268 M C 0.697 177.164 176.300 0.278 0.000 1.138 268 M CA -0.236 55.179 55.300 0.192 0.000 1.151 268 M CB 0.428 33.098 32.600 0.117 0.000 1.422 268 M HN 0.569 nan 8.290 nan 0.000 0.471 269 N N 1.187 119.998 118.700 0.184 0.000 2.405 269 N HA 0.010 4.754 4.740 0.007 0.000 0.260 269 N C 0.013 175.694 175.510 0.285 0.000 1.152 269 N CA 0.229 53.395 53.050 0.194 0.000 0.948 269 N CB 0.360 38.907 38.487 0.100 0.000 1.111 269 N HN 0.447 nan 8.380 nan 0.000 0.485 270 F N 2.539 122.531 119.950 0.069 0.000 2.293 270 F HA -0.025 4.507 4.527 0.007 0.000 0.300 270 F C 2.287 178.183 175.800 0.160 0.000 1.086 270 F CA 0.711 58.803 58.000 0.153 0.000 1.375 270 F CB -0.811 38.322 39.000 0.222 0.000 1.045 270 F HN 0.659 nan 8.300 nan 0.000 0.516 271 A N -0.026 122.954 122.820 0.265 0.000 2.019 271 A HA -0.166 4.158 4.320 0.007 0.000 0.219 271 A C 1.948 179.577 177.584 0.076 0.000 1.164 271 A CA 1.655 53.785 52.037 0.154 0.000 0.644 271 A CB -0.587 18.474 19.000 0.101 0.000 0.805 271 A HN 0.318 nan 8.150 nan 0.000 0.449 272 N N -0.437 118.289 118.700 0.044 0.000 2.422 272 N HA 0.021 4.765 4.740 0.007 0.000 0.181 272 N C 1.383 176.826 175.510 -0.111 0.000 1.080 272 N CA 0.995 54.033 53.050 -0.020 0.000 0.893 272 N CB 0.194 38.675 38.487 -0.009 0.000 0.973 272 N HN 0.321 nan 8.380 nan 0.000 0.456 273 V N -0.231 119.558 119.914 -0.207 0.000 2.374 273 V HA 0.050 4.174 4.120 0.007 0.000 0.241 273 V C 0.433 176.150 176.094 -0.628 0.000 1.034 273 V CA 0.907 62.894 62.300 -0.523 0.000 1.037 273 V CB -0.336 30.966 31.823 -0.867 0.000 0.682 273 V HN 0.021 nan 8.190 nan 0.000 0.463 274 F N 1.014 120.906 119.950 -0.098 0.000 2.660 274 F HA 0.446 4.977 4.527 0.007 0.000 0.342 274 F C 0.406 176.178 175.800 -0.046 0.000 1.195 274 F CA -0.733 57.218 58.000 -0.083 0.000 1.300 274 F CB -1.003 37.946 39.000 -0.085 0.000 1.616 274 F HN -0.013 nan 8.300 nan 0.000 0.592 275 I N 1.339 121.922 120.570 0.022 0.000 2.668 275 I HA 0.150 4.324 4.170 0.007 0.000 0.285 275 I C 1.434 177.574 176.117 0.039 0.000 1.168 275 I CA 0.853 62.165 61.300 0.020 0.000 1.424 275 I CB -0.023 37.966 38.000 -0.017 0.000 1.377 275 I HN 0.715 nan 8.210 nan 0.000 0.560 276 G N 4.079 112.903 108.800 0.040 0.000 2.179 276 G HA2 -0.226 3.738 3.960 0.007 0.000 0.260 276 G HA3 -0.226 3.738 3.960 0.007 0.000 0.260 276 G C 0.405 175.331 174.900 0.044 0.000 0.977 276 G CA -0.017 45.105 45.100 0.036 0.000 0.641 276 G HN 1.006 nan 8.290 nan 0.000 0.533 277 A N -0.088 122.767 122.820 0.059 0.000 2.351 277 A HA 0.577 4.901 4.320 0.007 0.000 0.257 277 A C 0.738 178.335 177.584 0.021 0.000 1.087 277 A CA 0.332 52.394 52.037 0.041 0.000 0.798 277 A CB 0.267 19.290 19.000 0.037 0.000 1.033 277 A HN 0.785 nan 8.150 nan 0.000 0.488 278 N N 1.445 120.153 118.700 0.013 0.000 2.365 278 N HA 0.025 4.769 4.740 0.007 0.000 0.265 278 N C -1.786 173.704 175.510 -0.035 0.000 1.288 278 N CA -1.332 51.731 53.050 0.020 0.000 0.869 278 N CB 0.730 39.276 38.487 0.099 0.000 1.071 278 N HN 0.187 nan 8.380 nan 0.000 0.480 279 P HA -0.151 nan 4.420 nan 0.000 0.217 279 P C 1.377 178.655 177.300 -0.037 0.000 1.148 279 P CA 0.657 63.750 63.100 -0.011 0.000 0.828 279 P CB 0.317 32.023 31.700 0.011 0.000 0.783 280 L N -0.790 120.418 121.223 -0.026 0.000 2.093 280 L HA -0.080 4.265 4.340 0.007 0.000 0.208 280 L C 2.392 179.064 176.870 -0.330 0.000 1.085 280 L CA 1.738 56.572 54.840 -0.012 0.000 0.755 280 L CB -2.082 40.063 42.059 0.143 0.000 0.904 280 L HN -0.070 nan 8.230 nan 0.000 0.435 281 A N -0.880 121.555 122.820 -0.642 0.000 1.902 281 A HA -0.144 4.180 4.320 0.007 0.000 0.217 281 A C 2.424 179.681 177.584 -0.544 0.000 1.181 281 A CA 1.843 53.274 52.037 -1.009 0.000 0.623 281 A CB -0.812 17.661 19.000 -0.879 0.000 0.818 281 A HN 0.208 nan 8.150 nan 0.000 0.443 282 V N 0.399 120.130 119.914 -0.305 0.000 2.295 282 V HA -0.280 3.844 4.120 0.007 0.000 0.246 282 V C 2.315 178.336 176.094 -0.122 0.000 1.049 282 V CA 2.510 64.727 62.300 -0.140 0.000 1.024 282 V CB -0.911 30.925 31.823 0.023 0.000 0.648 282 V HN 0.726 nan 8.190 nan 0.000 0.447 283 D N -0.273 120.057 120.400 -0.117 0.000 2.104 283 D HA -0.218 4.426 4.640 0.007 0.000 0.194 283 D C 1.977 178.189 176.300 -0.146 0.000 0.994 283 D CA 1.442 55.400 54.000 -0.069 0.000 0.830 283 D CB -0.140 40.701 40.800 0.068 0.000 0.959 283 D HN 0.262 nan 8.370 nan 0.000 0.452 284 L N 0.195 121.198 121.223 -0.367 0.000 2.046 284 L HA -0.069 4.275 4.340 0.007 0.000 0.208 284 L C 2.126 178.831 176.870 -0.275 0.000 1.077 284 L CA 1.455 55.983 54.840 -0.520 0.000 0.747 284 L CB -0.607 40.997 42.059 -0.758 0.000 0.896 284 L HN 0.225 nan 8.230 nan 0.000 0.432 285 L N -0.678 120.391 121.223 -0.257 0.000 2.042 285 L HA -0.265 4.079 4.340 0.007 0.000 0.210 285 L C 2.520 179.385 176.870 -0.008 0.000 1.076 285 L CA 1.681 56.437 54.840 -0.139 0.000 0.749 285 L CB -0.591 41.344 42.059 -0.207 0.000 0.893 285 L HN 0.363 nan 8.230 nan 0.000 0.432 286 E N -0.073 120.035 120.200 -0.154 0.000 2.160 286 E HA -0.250 4.104 4.350 0.007 0.000 0.195 286 E C 2.115 178.615 176.600 -0.167 0.000 0.991 286 E CA 1.160 57.320 56.400 -0.400 0.000 0.810 286 E CB 0.001 29.389 29.700 -0.521 0.000 0.742 286 E HN 0.467 nan 8.360 nan 0.000 0.466 287 K N -0.198 120.146 120.400 -0.093 0.000 2.228 287 K HA 0.021 4.345 4.320 0.007 0.000 0.202 287 K C 2.017 178.632 176.600 0.025 0.000 1.051 287 K CA 0.804 57.080 56.287 -0.018 0.000 0.960 287 K CB 0.102 32.606 32.500 0.007 0.000 0.743 287 K HN 0.133 nan 8.250 nan 0.000 0.458 288 M N 0.071 119.673 119.600 0.004 0.000 2.325 288 M HA -0.014 4.470 4.480 0.007 0.000 0.265 288 M C 0.211 176.544 176.300 0.054 0.000 1.094 288 M CA 0.688 56.008 55.300 0.033 0.000 1.161 288 M CB 0.240 32.826 32.600 -0.025 0.000 1.358 288 M HN -0.046 nan 8.290 nan 0.000 0.446 289 L N 1.807 123.031 121.223 0.002 0.000 2.648 289 L HA 0.251 4.595 4.340 0.007 0.000 0.238 289 L C -0.557 176.471 176.870 0.264 0.000 1.316 289 L CA -0.143 54.655 54.840 -0.070 0.000 1.241 289 L CB -0.786 41.225 42.059 -0.079 0.000 1.499 289 L HN -0.098 nan 8.230 nan 0.000 0.411 290 V N 1.145 121.283 119.914 0.374 0.000 2.417 290 V HA 0.192 4.316 4.120 0.007 0.000 0.291 290 V C 1.125 177.484 176.094 0.442 0.000 1.024 290 V CA -0.568 61.929 62.300 0.330 0.000 0.861 290 V CB 2.412 34.355 31.823 0.200 0.000 0.985 290 V HN 0.356 nan 8.190 nan 0.000 0.436 291 L N 2.802 124.236 121.223 0.353 0.000 2.056 291 L HA 0.068 4.412 4.340 0.007 0.000 0.207 291 L C 1.249 178.239 176.870 0.201 0.000 1.078 291 L CA 1.620 56.619 54.840 0.265 0.000 0.749 291 L CB -0.192 42.009 42.059 0.237 0.000 0.901 291 L HN 0.761 nan 8.230 nan 0.000 0.433 292 D N -1.135 119.368 120.400 0.173 0.000 2.346 292 D HA -0.022 4.622 4.640 0.007 0.000 0.260 292 D C 1.473 177.857 176.300 0.140 0.000 1.252 292 D CA 0.745 54.827 54.000 0.137 0.000 0.895 292 D CB 1.191 42.049 40.800 0.097 0.000 1.097 292 D HN 0.343 nan 8.370 nan 0.000 0.489 293 S N 3.024 118.804 115.700 0.133 0.000 2.419 293 S HA -0.206 4.269 4.470 0.007 0.000 0.235 293 S C 1.171 175.835 174.600 0.106 0.000 1.019 293 S CA 0.917 59.193 58.200 0.126 0.000 0.982 293 S CB 0.013 63.279 63.200 0.110 0.000 0.789 293 S HN 0.446 nan 8.310 nan 0.000 0.490 294 D N 1.686 122.139 120.400 0.088 0.000 2.263 294 D HA -0.001 4.643 4.640 0.007 0.000 0.208 294 D C 1.656 177.999 176.300 0.072 0.000 0.971 294 D CA 1.005 55.047 54.000 0.070 0.000 0.867 294 D CB -0.142 40.691 40.800 0.055 0.000 0.929 294 D HN 0.606 nan 8.370 nan 0.000 0.492 295 K N 0.006 120.457 120.400 0.084 0.000 2.374 295 K HA 0.151 4.475 4.320 0.007 0.000 0.196 295 K C 0.608 177.265 176.600 0.094 0.000 1.023 295 K CA -0.210 56.126 56.287 0.080 0.000 1.103 295 K CB 0.863 33.408 32.500 0.075 0.000 0.848 295 K HN -0.022 nan 8.250 nan 0.000 0.528 296 R N 1.302 121.872 120.500 0.117 0.000 2.594 296 R HA 0.177 4.521 4.340 0.007 0.000 0.272 296 R C 0.292 176.658 176.300 0.109 0.000 1.074 296 R CA -0.264 55.914 56.100 0.130 0.000 1.105 296 R CB 0.640 31.042 30.300 0.171 0.000 1.008 296 R HN 0.083 nan 8.270 nan 0.000 0.472 297 I N 1.892 122.525 120.570 0.104 0.000 2.752 297 I HA -0.067 4.108 4.170 0.007 0.000 0.287 297 I C 0.794 176.979 176.117 0.114 0.000 1.188 297 I CA 0.445 61.807 61.300 0.102 0.000 1.427 297 I CB 0.805 38.865 38.000 0.099 0.000 1.365 297 I HN 0.737 nan 8.210 nan 0.000 0.585 298 T N 3.660 118.282 114.554 0.113 0.000 2.824 298 T HA 0.443 4.797 4.350 0.007 0.000 0.277 298 T C 1.064 175.838 174.700 0.124 0.000 0.975 298 T CA -0.163 62.015 62.100 0.129 0.000 0.966 298 T CB 1.543 70.481 68.868 0.117 0.000 1.054 298 T HN 0.693 nan 8.240 nan 0.000 0.533 299 A N 0.794 123.695 122.820 0.134 0.000 1.877 299 A HA 0.199 4.523 4.320 0.007 0.000 0.216 299 A C 2.658 180.268 177.584 0.044 0.000 1.186 299 A CA 1.847 53.917 52.037 0.055 0.000 0.620 299 A CB -1.605 17.384 19.000 -0.019 0.000 0.822 299 A HN 1.239 nan 8.150 nan 0.000 0.443 300 A N -0.661 122.201 122.820 0.070 0.000 1.877 300 A HA -0.237 4.087 4.320 0.007 0.000 0.216 300 A C 2.124 179.760 177.584 0.087 0.000 1.186 300 A CA 1.823 53.906 52.037 0.077 0.000 0.620 300 A CB -0.663 18.388 19.000 0.085 0.000 0.822 300 A HN 0.639 nan 8.150 nan 0.000 0.443 301 Q N -0.627 119.230 119.800 0.095 0.000 2.096 301 Q HA -0.115 4.229 4.340 0.007 0.000 0.204 301 Q C 2.375 178.456 176.000 0.135 0.000 0.982 301 Q CA 1.668 57.534 55.803 0.105 0.000 0.850 301 Q CB -0.421 28.380 28.738 0.104 0.000 0.901 301 Q HN 0.690 nan 8.270 nan 0.000 0.422 302 A N 0.511 123.419 122.820 0.148 0.000 1.969 302 A HA -0.123 4.201 4.320 0.007 0.000 0.218 302 A C 2.019 179.786 177.584 0.304 0.000 1.169 302 A CA 0.937 53.111 52.037 0.230 0.000 0.635 302 A CB -0.559 18.556 19.000 0.192 0.000 0.810 302 A HN 0.300 nan 8.150 nan 0.000 0.445 303 L N -0.872 120.426 121.223 0.124 0.000 2.131 303 L HA -0.166 4.178 4.340 0.007 0.000 0.210 303 L C 2.746 179.523 176.870 -0.155 0.000 1.092 303 L CA 0.982 55.857 54.840 0.059 0.000 0.759 303 L CB -0.312 41.769 42.059 0.038 0.000 0.903 303 L HN 0.416 nan 8.230 nan 0.000 0.435 304 A N -2.236 120.473 122.820 -0.185 0.000 2.238 304 A HA -0.072 4.252 4.320 0.007 0.000 0.208 304 A C 0.971 178.552 177.584 -0.006 0.000 1.177 304 A CA -0.019 51.841 52.037 -0.295 0.000 0.804 304 A CB -0.673 18.288 19.000 -0.064 0.000 0.823 304 A HN 0.311 nan 8.150 nan 0.000 0.482 305 H N -0.015 119.103 119.070 0.080 0.000 2.815 305 H HA 0.294 4.854 4.556 0.007 0.000 0.350 305 H C 1.464 176.834 175.328 0.069 0.000 1.080 305 H CA 0.464 56.563 56.048 0.086 0.000 1.433 305 H CB 1.186 31.013 29.762 0.109 0.000 1.432 305 H HN 0.171 nan 8.280 nan 0.000 0.592 306 A N 5.163 127.926 122.820 -0.096 0.000 2.032 306 A HA -0.264 4.060 4.320 0.007 0.000 0.221 306 A C 1.981 179.640 177.584 0.126 0.000 1.165 306 A CA 1.347 53.395 52.037 0.018 0.000 0.645 306 A CB -0.895 18.064 19.000 -0.068 0.000 0.807 306 A HN 0.853 nan 8.150 nan 0.000 0.453 307 Y N -0.271 120.057 120.300 0.046 0.000 2.193 307 Y HA -0.208 4.346 4.550 0.007 0.000 0.285 307 Y C 0.956 176.699 175.900 -0.263 0.000 1.166 307 Y CA 1.414 59.377 58.100 -0.228 0.000 1.181 307 Y CB -0.393 37.734 38.460 -0.555 0.000 0.976 307 Y HN 0.323 nan 8.280 nan 0.000 0.520 308 F N -0.839 119.209 119.950 0.162 0.000 2.660 308 F HA 0.384 4.915 4.527 0.007 0.000 0.297 308 F C 1.922 177.769 175.800 0.078 0.000 1.132 308 F CA 0.063 58.130 58.000 0.112 0.000 1.372 308 F CB -1.036 38.119 39.000 0.258 0.000 1.003 308 F HN 0.063 nan 8.300 nan 0.000 0.524 309 A N -0.083 122.819 122.820 0.138 0.000 1.978 309 A HA -0.250 4.074 4.320 0.007 0.000 0.220 309 A C 2.193 179.754 177.584 -0.038 0.000 1.170 309 A CA 1.617 53.702 52.037 0.079 0.000 0.636 309 A CB -0.512 18.507 19.000 0.032 0.000 0.810 309 A HN 0.447 nan 8.150 nan 0.000 0.448 310 Q N -2.155 117.535 119.800 -0.183 0.000 2.170 310 Q HA -0.173 4.171 4.340 0.007 0.000 0.203 310 Q C 1.298 176.884 176.000 -0.690 0.000 0.976 310 Q CA 1.818 57.328 55.803 -0.489 0.000 0.858 310 Q CB -0.179 28.104 28.738 -0.757 0.000 0.907 310 Q HN 0.912 nan 8.270 nan 0.000 0.433 311 Y N -2.431 117.768 120.300 -0.168 0.000 2.483 311 Y HA 0.120 4.674 4.550 0.007 0.000 0.258 311 Y C 0.568 176.224 175.900 -0.406 0.000 1.083 311 Y CA -0.451 57.400 58.100 -0.415 0.000 1.283 311 Y CB 0.061 38.034 38.460 -0.812 0.000 1.178 311 Y HN 0.071 nan 8.280 nan 0.000 0.515 312 H N 1.991 120.996 119.070 -0.109 0.000 3.046 312 H HA 0.195 4.755 4.556 0.007 0.000 0.303 312 H C -1.008 174.381 175.328 0.101 0.000 1.002 312 H CA -0.063 56.056 56.048 0.118 0.000 1.460 312 H CB 0.195 30.082 29.762 0.209 0.000 1.493 312 H HN 0.063 nan 8.280 nan 0.000 0.559 313 D N 7.001 127.338 120.400 -0.106 0.000 2.402 313 D HA 0.172 4.817 4.640 0.007 0.000 0.252 313 D C -2.115 174.090 176.300 -0.159 0.000 1.294 313 D CA -2.110 51.792 54.000 -0.163 0.000 0.948 313 D CB 1.553 42.352 40.800 -0.002 0.000 1.202 313 D HN 0.354 nan 8.370 nan 0.000 0.561 314 P HA -0.038 nan 4.420 nan 0.000 0.225 314 P C 0.315 177.624 177.300 0.014 0.000 1.148 314 P CA 0.590 63.647 63.100 -0.073 0.000 0.779 314 P CB 0.591 32.258 31.700 -0.056 0.000 0.780 315 D N -0.426 119.974 120.400 -0.002 0.000 2.349 315 D HA -0.035 4.609 4.640 0.007 0.000 0.224 315 D C 0.341 176.668 176.300 0.044 0.000 1.029 315 D CA 0.847 54.861 54.000 0.024 0.000 0.879 315 D CB 0.009 40.815 40.800 0.011 0.000 0.906 315 D HN 0.180 nan 8.370 nan 0.000 0.528 316 D N 0.579 121.016 120.400 0.062 0.000 2.945 316 D HA 0.094 4.738 4.640 0.007 0.000 0.366 316 D C -0.757 175.619 176.300 0.128 0.000 1.352 316 D CA -0.151 53.899 54.000 0.083 0.000 0.810 316 D CB -0.019 40.826 40.800 0.075 0.000 1.170 316 D HN -0.115 nan 8.370 nan 0.000 0.461 317 E N 1.491 121.772 120.200 0.136 0.000 3.386 317 E HA 0.219 4.573 4.350 0.007 0.000 0.236 317 E C -2.392 174.309 176.600 0.168 0.000 1.227 317 E CA -1.476 55.020 56.400 0.160 0.000 0.970 317 E CB 1.543 31.345 29.700 0.170 0.000 1.343 317 E HN 0.233 nan 8.360 nan 0.000 0.397 318 P HA 0.054 nan 4.420 nan 0.000 0.274 318 P C 0.028 177.487 177.300 0.264 0.000 1.246 318 P CA -0.351 62.885 63.100 0.227 0.000 0.795 318 P CB 1.006 32.856 31.700 0.250 0.000 1.006 319 V N -2.174 117.859 119.914 0.197 0.000 2.966 319 V HA 0.849 4.973 4.120 0.007 0.000 0.317 319 V C 0.049 176.174 176.094 0.052 0.000 1.070 319 V CA -1.229 61.129 62.300 0.096 0.000 1.008 319 V CB 0.813 32.661 31.823 0.042 0.000 1.070 319 V HN 0.731 nan 8.190 nan 0.000 0.457 320 A N 1.068 123.710 122.820 -0.297 0.000 2.286 320 A HA 0.547 4.871 4.320 0.007 0.000 0.286 320 A C -0.032 177.522 177.584 -0.049 0.000 1.097 320 A CA -0.531 51.247 52.037 -0.430 0.000 0.821 320 A CB -0.026 18.446 19.000 -0.880 0.000 1.076 320 A HN 0.963 nan 8.150 nan 0.000 0.490 321 D N 1.155 121.583 120.400 0.047 0.000 2.382 321 D HA 0.306 4.950 4.640 0.007 0.000 0.240 321 D C -2.292 174.165 176.300 0.261 0.000 1.146 321 D CA -0.612 53.467 54.000 0.131 0.000 0.897 321 D CB -0.035 40.828 40.800 0.104 0.000 1.197 321 D HN 0.198 nan 8.370 nan 0.000 0.432 322 P HA -0.034 nan 4.420 nan 0.000 0.264 322 P C -0.776 176.631 177.300 0.178 0.000 1.183 322 P CA 0.232 63.418 63.100 0.144 0.000 0.763 322 P CB 0.081 31.837 31.700 0.092 0.000 0.807 323 Y N 2.939 123.151 120.300 -0.146 0.000 2.334 323 Y HA 0.291 4.845 4.550 0.007 0.000 0.336 323 Y C -0.277 175.546 175.900 -0.127 0.000 0.960 323 Y CA -1.336 56.552 58.100 -0.353 0.000 1.164 323 Y CB 0.758 38.849 38.460 -0.615 0.000 1.155 323 Y HN 0.256 nan 8.280 nan 0.000 0.478 324 D N 5.023 125.188 120.400 -0.391 0.000 2.352 324 D HA 0.081 4.725 4.640 0.007 0.000 0.245 324 D C -0.137 175.901 176.300 -0.436 0.000 1.224 324 D CA 0.348 54.181 54.000 -0.279 0.000 0.879 324 D CB 1.050 41.796 40.800 -0.091 0.000 1.057 324 D HN 0.853 nan 8.370 nan 0.000 0.491 325 Q N 1.704 121.285 119.800 -0.366 0.000 2.172 325 Q HA 0.033 4.378 4.340 0.007 0.000 0.217 325 Q C 1.462 177.263 176.000 -0.332 0.000 0.832 325 Q CA -0.161 55.399 55.803 -0.405 0.000 1.010 325 Q CB 0.433 28.961 28.738 -0.350 0.000 1.133 325 Q HN 0.532 nan 8.270 nan 0.000 0.489 326 S N -0.323 115.310 115.700 -0.113 0.000 2.447 326 S HA -0.173 4.301 4.470 0.007 0.000 0.233 326 S C 1.643 176.257 174.600 0.024 0.000 1.006 326 S CA 0.638 58.807 58.200 -0.051 0.000 0.957 326 S CB -0.653 62.550 63.200 0.005 0.000 0.773 326 S HN 0.597 nan 8.310 nan 0.000 0.507 327 F N 2.495 122.505 119.950 0.099 0.000 2.192 327 F HA -0.030 4.501 4.527 0.007 0.000 0.301 327 F C 2.043 178.006 175.800 0.272 0.000 1.079 327 F CA 1.340 59.492 58.000 0.253 0.000 1.303 327 F CB -0.796 38.494 39.000 0.483 0.000 1.024 327 F HN 0.075 nan 8.300 nan 0.000 0.494 328 E N 1.120 120.942 120.200 -0.630 0.000 2.118 328 E HA -0.188 4.166 4.350 0.007 0.000 0.195 328 E C 2.333 178.870 176.600 -0.104 0.000 0.992 328 E CA 1.718 57.852 56.400 -0.444 0.000 0.804 328 E CB -0.598 28.787 29.700 -0.524 0.000 0.741 328 E HN 0.661 nan 8.360 nan 0.000 0.458 329 S N -0.024 115.636 115.700 -0.066 0.000 2.593 329 S HA 0.064 4.538 4.470 0.007 0.000 0.217 329 S C 0.987 175.623 174.600 0.059 0.000 0.966 329 S CA -0.237 57.960 58.200 -0.006 0.000 0.914 329 S CB 0.220 63.401 63.200 -0.031 0.000 0.776 329 S HN 0.007 nan 8.310 nan 0.000 0.523 330 R N 1.411 121.993 120.500 0.137 0.000 2.404 330 R HA 0.305 4.649 4.340 0.007 0.000 0.291 330 R C -1.431 175.006 176.300 0.227 0.000 1.025 330 R CA -0.408 55.780 56.100 0.146 0.000 0.991 330 R CB 0.513 30.902 30.300 0.149 0.000 1.053 330 R HN 0.193 nan 8.270 nan 0.000 0.479 331 D N 5.365 125.837 120.400 0.121 0.000 2.381 331 D HA 0.320 4.965 4.640 0.007 0.000 0.235 331 D C -0.387 175.919 176.300 0.010 0.000 1.068 331 D CA -0.197 53.889 54.000 0.143 0.000 0.832 331 D CB 1.576 42.431 40.800 0.092 0.000 1.101 331 D HN 0.335 nan 8.370 nan 0.000 0.515 332 L N 1.108 122.318 121.223 -0.022 0.000 2.303 332 L HA 0.518 4.863 4.340 0.007 0.000 0.256 332 L C 0.135 176.931 176.870 -0.123 0.000 1.034 332 L CA -1.061 53.585 54.840 -0.323 0.000 0.832 332 L CB 1.760 43.190 42.059 -1.048 0.000 1.403 332 L HN 0.054 nan 8.230 nan 0.000 0.419 333 L N 0.670 121.793 121.223 -0.167 0.000 2.468 333 L HA 0.269 4.613 4.340 0.007 0.000 0.254 333 L C 1.256 178.153 176.870 0.045 0.000 1.171 333 L CA -0.288 54.536 54.840 -0.027 0.000 0.809 333 L CB 0.732 42.758 42.059 -0.056 0.000 1.155 333 L HN 0.566 nan 8.230 nan 0.000 0.473 334 I N 0.322 120.971 120.570 0.132 0.000 2.127 334 I HA -0.281 3.893 4.170 0.007 0.000 0.241 334 I C 1.735 177.899 176.117 0.078 0.000 1.075 334 I CA 1.409 62.823 61.300 0.191 0.000 1.334 334 I CB -0.204 37.877 38.000 0.135 0.000 1.040 334 I HN 0.714 nan 8.210 nan 0.000 0.405 335 D N 0.527 120.919 120.400 -0.014 0.000 2.263 335 D HA -0.151 4.493 4.640 0.007 0.000 0.208 335 D C 2.063 178.295 176.300 -0.114 0.000 0.971 335 D CA 1.000 54.953 54.000 -0.079 0.000 0.867 335 D CB -0.139 40.616 40.800 -0.074 0.000 0.929 335 D HN 0.489 nan 8.370 nan 0.000 0.492 336 E N -0.401 119.707 120.200 -0.154 0.000 2.072 336 E HA -0.124 4.230 4.350 0.007 0.000 0.190 336 E C 2.096 178.517 176.600 -0.298 0.000 0.982 336 E CA 0.568 56.808 56.400 -0.266 0.000 0.803 336 E CB -0.169 29.305 29.700 -0.377 0.000 0.755 336 E HN 0.402 nan 8.360 nan 0.000 0.453 337 W N 1.761 122.982 121.300 -0.132 0.000 2.358 337 W HA -0.139 4.525 4.660 0.007 0.000 0.303 337 W C 2.501 178.941 176.519 -0.133 0.000 1.208 337 W CA 0.721 57.973 57.345 -0.155 0.000 1.274 337 W CB 0.008 29.459 29.460 -0.015 0.000 1.138 337 W HN 0.006 nan 8.180 nan 0.000 0.515 338 K N 0.302 120.706 120.400 0.006 0.000 2.032 338 K HA -0.228 4.096 4.320 0.007 0.000 0.209 338 K C 2.363 178.930 176.600 -0.055 0.000 1.048 338 K CA 1.828 57.901 56.287 -0.358 0.000 0.927 338 K CB -0.531 31.582 32.500 -0.645 0.000 0.712 338 K HN -0.012 nan 8.250 nan 0.000 0.441 339 S N 0.136 115.800 115.700 -0.059 0.000 2.356 339 S HA -0.118 4.356 4.470 0.007 0.000 0.223 339 S C 1.891 176.515 174.600 0.039 0.000 1.032 339 S CA 0.977 59.167 58.200 -0.016 0.000 1.005 339 S CB -0.277 62.879 63.200 -0.072 0.000 0.867 339 S HN 0.275 nan 8.310 nan 0.000 0.449 340 L N 1.683 122.885 121.223 -0.036 0.000 2.013 340 L HA -0.093 4.251 4.340 0.007 0.000 0.212 340 L C 2.750 179.742 176.870 0.202 0.000 1.073 340 L CA 2.201 57.017 54.840 -0.041 0.000 0.753 340 L CB -1.686 40.115 42.059 -0.429 0.000 0.890 340 L HN 0.347 nan 8.230 nan 0.000 0.432 341 T N -2.075 112.664 114.554 0.309 0.000 2.708 341 T HA -0.265 4.089 4.350 0.007 0.000 0.266 341 T C 1.752 176.628 174.700 0.293 0.000 1.037 341 T CA 1.595 63.981 62.100 0.478 0.000 1.146 341 T CB -0.521 68.741 68.868 0.657 0.000 0.865 341 T HN 0.301 nan 8.240 nan 0.000 0.435 342 Y N 2.447 122.740 120.300 -0.011 0.000 2.128 342 Y HA -0.206 4.348 4.550 0.006 0.000 0.284 342 Y C 2.060 177.849 175.900 -0.185 0.000 1.154 342 Y CA 1.544 59.393 58.100 -0.419 0.000 1.149 342 Y CB -0.499 37.631 38.460 -0.550 0.000 0.976 342 Y HN 0.150 nan 8.280 nan 0.000 0.505 343 D N 0.039 120.428 120.400 -0.018 0.000 2.123 343 D HA -0.184 4.460 4.640 0.007 0.000 0.196 343 D C 2.011 178.291 176.300 -0.033 0.000 0.992 343 D CA 1.629 55.605 54.000 -0.040 0.000 0.833 343 D CB -0.235 40.593 40.800 0.047 0.000 0.954 343 D HN 0.474 nan 8.370 nan 0.000 0.455 344 E N 0.369 120.601 120.200 0.053 0.000 2.106 344 E HA -0.080 4.274 4.350 0.007 0.000 0.192 344 E C 2.457 179.087 176.600 0.051 0.000 0.984 344 E CA 0.254 56.701 56.400 0.079 0.000 0.806 344 E CB -0.169 29.602 29.700 0.120 0.000 0.750 344 E HN 0.193 nan 8.360 nan 0.000 0.458 345 V N 2.573 122.471 119.914 -0.027 0.000 2.270 345 V HA -0.239 3.886 4.120 0.007 0.000 0.245 345 V C 2.593 178.654 176.094 -0.056 0.000 1.043 345 V CA 1.897 64.169 62.300 -0.047 0.000 1.014 345 V CB -0.737 31.020 31.823 -0.111 0.000 0.645 345 V HN 0.328 nan 8.190 nan 0.000 0.447 346 I N 0.463 120.890 120.570 -0.238 0.000 2.394 346 I HA -0.118 4.056 4.170 0.007 0.000 0.251 346 I C 2.361 178.449 176.117 -0.048 0.000 1.136 346 I CA 1.956 63.137 61.300 -0.198 0.000 1.425 346 I CB -0.677 37.084 38.000 -0.397 0.000 1.079 346 I HN 0.394 nan 8.210 nan 0.000 0.425 347 S N 0.535 116.224 115.700 -0.019 0.000 2.561 347 S HA -0.004 4.470 4.470 0.007 0.000 0.225 347 S C 0.718 175.357 174.600 0.064 0.000 0.977 347 S CA -0.446 57.766 58.200 0.021 0.000 0.926 347 S CB -1.039 62.173 63.200 0.021 0.000 0.769 347 S HN 0.473 nan 8.310 nan 0.000 0.533 348 F N 3.001 122.942 119.950 -0.014 0.000 2.578 348 F HA 0.405 4.936 4.527 0.007 0.000 0.376 348 F C -0.370 175.437 175.800 0.013 0.000 1.085 348 F CA -0.394 57.611 58.000 0.007 0.000 1.260 348 F CB 0.630 39.643 39.000 0.022 0.000 1.095 348 F HN -0.078 nan 8.300 nan 0.000 0.573 349 V N 8.368 127.755 119.914 -0.878 0.000 2.409 349 V HA 0.357 4.481 4.120 0.007 0.000 0.291 349 V C -1.946 173.515 176.094 -1.054 0.000 1.020 349 V CA -1.735 60.175 62.300 -0.651 0.000 0.848 349 V CB 1.303 32.920 31.823 -0.343 0.000 0.990 349 V HN 0.680 nan 8.190 nan 0.000 0.430 350 P HA 0.289 nan 4.420 nan 0.000 0.272 350 P C -2.562 174.639 177.300 -0.165 0.000 1.223 350 P CA -1.097 61.855 63.100 -0.246 0.000 0.784 350 P CB -0.071 31.662 31.700 0.054 0.000 0.923 351 P HA 0.281 nan 4.420 nan 0.000 0.274 351 P C -2.114 175.177 177.300 -0.016 0.000 1.237 351 P CA -1.119 61.964 63.100 -0.029 0.000 0.793 351 P CB -0.843 30.875 31.700 0.029 0.000 0.977 352 P HA 0.301 nan 4.420 nan 0.000 0.289 352 P C -0.805 176.495 177.300 -0.001 0.000 1.299 352 P CA -0.390 62.701 63.100 -0.015 0.000 0.766 352 P CB 0.439 32.128 31.700 -0.019 0.000 1.226 353 L N 0.787 122.008 121.223 -0.004 0.000 2.325 353 L HA 0.326 4.670 4.340 0.007 0.000 0.279 353 L C 1.089 177.961 176.870 0.002 0.000 1.054 353 L CA 0.713 55.554 54.840 0.002 0.000 0.804 353 L CB 0.465 42.523 42.059 -0.003 0.000 1.200 353 L HN 0.377 nan 8.230 nan 0.000 0.436 354 D N 0.353 120.756 120.400 0.006 0.000 2.846 354 D HA 0.341 4.985 4.640 0.007 0.000 0.200 354 D C 0.291 176.595 176.300 0.006 0.000 1.421 354 D CA 0.882 54.884 54.000 0.004 0.000 1.400 354 D CB 0.906 41.706 40.800 0.002 0.000 1.461 354 D HN 0.437 nan 8.370 nan 0.000 0.352 355 Q N 0.000 119.806 119.800 0.010 0.000 2.315 355 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 355 Q CA 0.000 nan 55.803 nan 0.000 1.022 355 Q CB 0.000 nan 28.738 nan 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481