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 1y7w_1_B DATA FIRST_RESID 3 DATA SEQUENCE NPNDGYDYMQ HGFDWPGLQE GGTTKYPAcS GSNQSPIDIN TNQLMEPSSR DATA SEQUENCE SGTSAVSLNG LNVDGAQADG ITLTNAKVDL EQGMKVTFDQ PAANLPTIEI DATA SEQUENCE GGTTKSFVPI QFHFHHFLSE HTINGIHYPL ELHIVMQEQD PADVATAQLA DATA SEQUENCE VIGIMYKYSE NGDAFLNSLQ TQIEGKIGDG TASYGDTGVS IDNINVKTQL DATA SEQUENCE LPSSLKYAGY DGSLTTPGcD ERVKWHVFTT PREVTREQMK LFVDVTMGAH DATA SEQUENCE AGADVVNNRM IQDLGDREVY KYNY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.235 175.510 -0.458 0.000 1.280 3 N CA 0.000 52.946 53.050 -0.174 0.000 0.885 3 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 4 P HA 0.031 nan 4.420 nan 0.000 0.220 4 P C -0.458 176.637 177.300 -0.341 0.000 1.152 4 P CA 1.010 63.665 63.100 -0.742 0.000 0.812 4 P CB 0.096 31.555 31.700 -0.402 0.000 0.792 5 N N 0.385 118.878 118.700 -0.345 0.000 2.509 5 N HA 0.046 4.785 4.740 -0.002 0.000 0.287 5 N C 0.286 175.547 175.510 -0.415 0.000 1.121 5 N CA -0.311 52.452 53.050 -0.479 0.000 0.977 5 N CB 0.767 38.671 38.487 -0.971 0.000 1.167 5 N HN -0.055 nan 8.380 nan 0.000 0.476 6 D N 1.444 121.633 120.400 -0.352 0.000 1.888 6 D HA -0.144 4.495 4.640 -0.002 0.000 0.284 6 D C 1.272 177.504 176.300 -0.113 0.000 1.384 6 D CA 1.217 55.132 54.000 -0.141 0.000 1.146 6 D CB -0.662 40.151 40.800 0.022 0.000 2.055 6 D HN 0.708 nan 8.370 nan 0.000 0.666 7 G N -0.795 108.029 108.800 0.040 0.000 3.959 7 G HA2 0.440 4.399 3.960 -0.002 0.000 0.298 7 G HA3 0.440 4.399 3.960 -0.002 0.000 0.298 7 G C -0.801 174.223 174.900 0.207 0.000 1.211 7 G CA -0.334 44.825 45.100 0.099 0.000 1.001 7 G HN 0.450 nan 8.290 nan 0.000 0.561 8 Y N -1.443 118.847 120.300 -0.018 0.000 2.656 8 Y HA 0.688 5.237 4.550 -0.002 0.000 0.334 8 Y C -1.247 174.643 175.900 -0.017 0.000 1.179 8 Y CA -1.800 56.269 58.100 -0.052 0.000 1.050 8 Y CB 1.135 39.327 38.460 -0.447 0.000 1.308 8 Y HN 0.158 nan 8.280 nan 0.000 0.456 9 D N -0.958 119.593 120.400 0.250 0.000 2.752 9 D HA 0.290 4.929 4.640 -0.002 0.000 0.313 9 D C -1.348 175.096 176.300 0.241 0.000 1.225 9 D CA -0.856 53.238 54.000 0.157 0.000 0.976 9 D CB 0.862 41.727 40.800 0.108 0.000 1.443 9 D HN 0.561 nan 8.370 nan 0.000 0.515 10 Y N -0.689 119.737 120.300 0.210 0.000 2.571 10 Y HA 0.251 4.800 4.550 -0.002 0.000 0.275 10 Y C 1.834 177.567 175.900 -0.278 0.000 1.179 10 Y CA -0.409 57.702 58.100 0.018 0.000 1.242 10 Y CB 0.258 38.737 38.460 0.032 0.000 1.126 10 Y HN 0.303 nan 8.280 nan 0.000 0.524 11 M N 0.150 119.755 119.600 0.008 0.000 2.144 11 M HA -0.252 4.227 4.480 -0.002 0.000 0.260 11 M C 1.151 177.385 176.300 -0.110 0.000 1.067 11 M CA 2.178 57.453 55.300 -0.041 0.000 1.095 11 M CB 0.007 32.629 32.600 0.036 0.000 1.365 11 M HN 0.228 nan 8.290 nan 0.000 0.406 12 Q N -1.429 118.313 119.800 -0.097 0.000 2.175 12 Q HA 0.123 4.462 4.340 -0.002 0.000 0.225 12 Q C -0.630 175.319 176.000 -0.085 0.000 0.837 12 Q CA -0.180 55.607 55.803 -0.027 0.000 1.032 12 Q CB 0.218 29.013 28.738 0.095 0.000 1.137 12 Q HN 0.466 nan 8.270 nan 0.000 0.483 13 H N -0.498 118.550 119.070 -0.036 0.000 2.690 13 H HA -0.227 4.328 4.556 -0.002 0.000 0.309 13 H C 1.141 176.178 175.328 -0.486 0.000 1.138 13 H CA 1.120 57.117 56.048 -0.086 0.000 1.142 13 H CB -1.528 28.217 29.762 -0.028 0.000 1.410 13 H HN 0.734 nan 8.280 nan 0.000 0.409 14 G N -0.599 107.618 108.800 -0.972 0.000 2.176 14 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.253 14 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.253 14 G C 0.828 175.254 174.900 -0.790 0.000 0.979 14 G CA 0.554 44.451 45.100 -2.004 0.000 0.641 14 G HN 0.561 nan 8.290 nan 0.000 0.530 15 F N 2.257 121.928 119.950 -0.465 0.000 2.202 15 F HA -0.076 4.450 4.527 -0.001 0.000 0.301 15 F C 2.309 178.033 175.800 -0.127 0.000 1.082 15 F CA 2.143 60.015 58.000 -0.214 0.000 1.313 15 F CB 0.205 39.135 39.000 -0.117 0.000 1.024 15 F HN 0.317 nan 8.300 nan 0.000 0.495 16 D N -1.422 118.922 120.400 -0.093 0.000 2.333 16 D HA -0.161 4.478 4.640 -0.002 0.000 0.208 16 D C 1.765 178.143 176.300 0.129 0.000 0.984 16 D CA 0.261 54.230 54.000 -0.051 0.000 0.873 16 D CB -1.162 39.684 40.800 0.077 0.000 0.935 16 D HN 0.301 nan 8.370 nan 0.000 0.521 17 W N 1.701 123.004 121.300 0.005 0.000 2.318 17 W HA -0.028 4.632 4.660 -0.001 0.000 0.313 17 W C -0.744 175.827 176.519 0.087 0.000 1.221 17 W CA 0.636 58.013 57.345 0.053 0.000 1.266 17 W CB -2.292 27.125 29.460 -0.071 0.000 1.150 17 W HN 0.254 nan 8.180 nan 0.000 0.496 18 P HA -0.041 nan 4.420 nan 0.000 0.222 18 P C 1.614 178.957 177.300 0.071 0.000 1.147 18 P CA 2.203 65.384 63.100 0.134 0.000 0.790 18 P CB -0.369 31.364 31.700 0.056 0.000 0.780 19 G N -1.281 107.542 108.800 0.037 0.000 3.088 19 G HA2 0.108 4.066 3.960 -0.002 0.000 0.217 19 G HA3 0.108 4.066 3.960 -0.002 0.000 0.217 19 G C 0.315 175.227 174.900 0.019 0.000 1.159 19 G CA -0.211 44.889 45.100 -0.001 0.000 0.760 19 G HN 0.179 nan 8.290 nan 0.000 0.550 20 L N 1.137 122.399 121.223 0.066 0.000 2.499 20 L HA 0.218 4.557 4.340 -0.002 0.000 0.273 20 L C 0.205 177.044 176.870 -0.053 0.000 1.195 20 L CA 0.392 55.249 54.840 0.029 0.000 0.882 20 L CB 0.624 42.730 42.059 0.077 0.000 1.133 20 L HN 0.151 nan 8.230 nan 0.000 0.483 21 Q N 3.124 122.893 119.800 -0.051 0.000 2.347 21 Q HA 0.376 4.715 4.340 -0.002 0.000 0.271 21 Q C -1.145 174.814 176.000 -0.068 0.000 1.064 21 Q CA -0.641 55.122 55.803 -0.066 0.000 0.800 21 Q CB 2.952 31.666 28.738 -0.040 0.000 1.304 21 Q HN 0.512 nan 8.270 nan 0.000 0.438 22 E N 0.555 120.705 120.200 -0.084 0.000 2.149 22 E HA 0.324 4.673 4.350 -0.002 0.000 0.255 22 E C -0.234 176.336 176.600 -0.051 0.000 0.888 22 E CA -0.321 56.037 56.400 -0.070 0.000 0.742 22 E CB 1.065 30.709 29.700 -0.092 0.000 1.164 22 E HN 0.918 nan 8.360 nan 0.000 0.422 23 G N 2.767 111.546 108.800 -0.035 0.000 2.350 23 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.298 23 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.298 23 G C 0.858 175.742 174.900 -0.027 0.000 1.037 23 G CA 0.472 45.555 45.100 -0.027 0.000 1.074 23 G HN 1.063 nan 8.290 nan 0.000 0.511 24 G N -1.820 106.964 108.800 -0.027 0.000 2.196 24 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.268 24 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.268 24 G C 0.432 175.314 174.900 -0.029 0.000 0.975 24 G CA 1.165 46.251 45.100 -0.024 0.000 0.648 24 G HN 1.758 nan 8.290 nan 0.000 0.538 25 T N 1.533 116.063 114.554 -0.040 0.000 2.779 25 T HA 0.528 4.877 4.350 -0.002 0.000 0.280 25 T C 0.355 175.016 174.700 -0.066 0.000 0.987 25 T CA 0.064 62.137 62.100 -0.046 0.000 0.966 25 T CB 1.537 70.377 68.868 -0.047 0.000 0.933 25 T HN 0.193 nan 8.240 nan 0.000 0.442 26 T N 3.785 118.305 114.554 -0.056 0.000 2.829 26 T HA 0.038 4.387 4.350 -0.002 0.000 0.293 26 T C 1.524 176.148 174.700 -0.127 0.000 0.970 26 T CA 0.087 62.145 62.100 -0.069 0.000 1.168 26 T CB 0.583 69.433 68.868 -0.031 0.000 0.911 26 T HN 0.544 nan 8.240 nan 0.000 0.535 27 K N 2.448 122.703 120.400 -0.242 0.000 2.057 27 K HA -0.050 4.268 4.320 -0.002 0.000 0.206 27 K C -0.191 176.101 176.600 -0.514 0.000 1.050 27 K CA 1.213 57.198 56.287 -0.502 0.000 0.935 27 K CB 0.135 32.112 32.500 -0.871 0.000 0.715 27 K HN 0.600 nan 8.250 nan 0.000 0.439 28 Y N 0.170 120.456 120.300 -0.024 0.000 2.562 28 Y HA 0.242 4.791 4.550 -0.002 0.000 0.363 28 Y C -2.029 173.866 175.900 -0.009 0.000 0.991 28 Y CA -2.832 55.247 58.100 -0.035 0.000 1.121 28 Y CB 1.054 39.472 38.460 -0.069 0.000 1.159 28 Y HN 0.102 nan 8.280 nan 0.000 0.651 29 P HA -0.181 nan 4.420 nan 0.000 0.218 29 P C 1.322 178.669 177.300 0.079 0.000 1.149 29 P CA 1.619 64.763 63.100 0.074 0.000 0.817 29 P CB 0.414 32.139 31.700 0.040 0.000 0.785 30 A N -0.582 122.289 122.820 0.084 0.000 2.119 30 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 30 A C 2.242 179.871 177.584 0.076 0.000 1.153 30 A CA 0.929 53.007 52.037 0.069 0.000 0.692 30 A CB -1.661 17.373 19.000 0.058 0.000 0.799 30 A HN 0.243 nan 8.150 nan 0.000 0.458 31 c N -0.276 118.381 118.600 0.095 0.000 2.466 31 c HA 0.047 4.616 4.570 -0.002 0.000 0.283 31 c C 2.426 176.575 174.090 0.099 0.000 1.472 31 c CA 1.044 57.439 56.329 0.109 0.000 1.765 31 c CB -1.292 41.314 42.510 0.160 0.000 1.724 31 c HN 0.550 nan 8.230 nan 0.000 0.560 32 S N 0.125 115.872 115.700 0.079 0.000 2.577 32 S HA 0.206 4.675 4.470 -0.002 0.000 0.219 32 S C 1.282 175.912 174.600 0.051 0.000 0.962 32 S CA -0.007 58.227 58.200 0.057 0.000 0.921 32 S CB 0.009 63.234 63.200 0.043 0.000 0.789 32 S HN 0.732 nan 8.310 nan 0.000 0.497 33 G N 1.754 110.589 108.800 0.059 0.000 2.750 33 G HA2 0.179 4.138 3.960 -0.002 0.000 0.250 33 G HA3 0.179 4.138 3.960 -0.002 0.000 0.250 33 G C 0.655 175.588 174.900 0.055 0.000 1.230 33 G CA 0.089 45.223 45.100 0.057 0.000 0.883 33 G HN 0.436 nan 8.290 nan 0.000 0.573 34 S N -1.345 114.387 115.700 0.054 0.000 2.554 34 S HA 0.154 4.623 4.470 -0.002 0.000 0.226 34 S C 0.588 175.228 174.600 0.066 0.000 0.980 34 S CA -0.473 57.757 58.200 0.051 0.000 0.939 34 S CB 0.247 63.471 63.200 0.041 0.000 0.832 34 S HN 0.436 nan 8.310 nan 0.000 0.486 35 N N 2.364 121.116 118.700 0.087 0.000 2.644 35 N HA 0.230 4.969 4.740 -0.002 0.000 0.313 35 N C -0.797 174.803 175.510 0.151 0.000 1.863 35 N CA -0.150 52.974 53.050 0.124 0.000 0.918 35 N CB 0.689 39.254 38.487 0.130 0.000 1.320 35 N HN 0.406 nan 8.380 nan 0.000 0.490 36 Q N 0.302 120.174 119.800 0.120 0.000 2.260 36 Q HA 0.427 4.766 4.340 -0.002 0.000 0.238 36 Q C -0.072 176.000 176.000 0.118 0.000 0.948 36 Q CA -0.010 55.865 55.803 0.120 0.000 0.895 36 Q CB 1.733 30.520 28.738 0.082 0.000 1.218 36 Q HN 0.076 nan 8.270 nan 0.000 0.470 37 S N 1.785 117.547 115.700 0.102 0.000 2.600 37 S HA 0.640 5.109 4.470 -0.002 0.000 0.300 37 S C -2.354 172.179 174.600 -0.113 0.000 1.087 37 S CA -1.142 57.037 58.200 -0.036 0.000 0.965 37 S CB 2.057 65.219 63.200 -0.064 0.000 1.089 37 S HN 0.444 nan 8.310 nan 0.000 0.496 38 P HA 0.548 nan 4.420 nan 0.000 0.282 38 P C -0.855 176.194 177.300 -0.418 0.000 1.287 38 P CA -0.550 62.105 63.100 -0.740 0.000 0.792 38 P CB 0.527 31.656 31.700 -0.952 0.000 1.163 39 I N -4.325 116.006 120.570 -0.397 0.000 3.279 39 I HA 0.580 4.749 4.170 -0.002 0.000 0.315 39 I C -0.968 175.050 176.117 -0.165 0.000 1.187 39 I CA -1.316 59.829 61.300 -0.259 0.000 0.953 39 I CB 1.923 39.689 38.000 -0.390 0.000 1.279 39 I HN 0.065 nan 8.210 nan 0.000 0.465 40 D N 2.009 122.311 120.400 -0.163 0.000 2.304 40 D HA 0.394 5.033 4.640 -0.002 0.000 0.250 40 D C -0.783 175.438 176.300 -0.131 0.000 1.107 40 D CA -0.207 53.721 54.000 -0.121 0.000 0.885 40 D CB 1.032 41.764 40.800 -0.113 0.000 1.192 40 D HN 0.399 nan 8.370 nan 0.000 0.436 41 I N 4.057 124.579 120.570 -0.079 0.000 2.306 41 I HA 0.179 4.348 4.170 -0.002 0.000 0.288 41 I C 0.103 176.182 176.117 -0.064 0.000 1.036 41 I CA -0.579 60.672 61.300 -0.082 0.000 1.221 41 I CB 0.152 38.134 38.000 -0.030 0.000 1.385 41 I HN 0.416 nan 8.210 nan 0.000 0.472 42 N N 4.887 123.531 118.700 -0.093 0.000 2.462 42 N HA 0.075 4.814 4.740 -0.002 0.000 0.242 42 N C 1.156 176.617 175.510 -0.081 0.000 1.010 42 N CA -0.074 52.930 53.050 -0.077 0.000 0.939 42 N CB 1.247 39.680 38.487 -0.091 0.000 1.127 42 N HN 0.629 nan 8.380 nan 0.000 0.509 43 T N 0.866 115.392 114.554 -0.047 0.000 3.025 43 T HA -0.069 4.280 4.350 -0.002 0.000 0.270 43 T C 0.908 175.560 174.700 -0.080 0.000 1.126 43 T CA 1.001 63.069 62.100 -0.053 0.000 1.105 43 T CB -0.171 68.707 68.868 0.018 0.000 0.884 43 T HN 0.441 nan 8.240 nan 0.000 0.522 44 N N 1.298 119.956 118.700 -0.071 0.000 2.412 44 N HA 0.085 4.824 4.740 -0.002 0.000 0.184 44 N C 1.215 176.665 175.510 -0.100 0.000 1.101 44 N CA 0.315 53.321 53.050 -0.073 0.000 0.881 44 N CB 0.072 38.526 38.487 -0.054 0.000 0.969 44 N HN 0.607 nan 8.380 nan 0.000 0.459 45 Q N 0.164 119.889 119.800 -0.124 0.000 2.157 45 Q HA 0.269 4.608 4.340 -0.002 0.000 0.229 45 Q C -0.660 175.219 176.000 -0.200 0.000 0.827 45 Q CA -0.152 55.563 55.803 -0.146 0.000 1.055 45 Q CB 0.809 29.466 28.738 -0.134 0.000 1.157 45 Q HN 0.269 nan 8.270 nan 0.000 0.482 46 L N 1.548 122.634 121.223 -0.228 0.000 2.331 46 L HA 0.279 4.618 4.340 -0.002 0.000 0.278 46 L C 0.156 176.852 176.870 -0.290 0.000 1.106 46 L CA -0.245 54.417 54.840 -0.297 0.000 0.824 46 L CB 0.427 42.265 42.059 -0.368 0.000 1.142 46 L HN 0.119 nan 8.230 nan 0.000 0.443 47 M N 1.947 121.348 119.600 -0.332 0.000 2.368 47 M HA 0.286 4.765 4.480 -0.002 0.000 0.311 47 M C 0.104 176.356 176.300 -0.080 0.000 1.168 47 M CA -0.706 54.471 55.300 -0.204 0.000 1.044 47 M CB 0.833 33.277 32.600 -0.260 0.000 1.506 47 M HN 0.388 nan 8.290 nan 0.000 0.475 48 E N 1.805 121.983 120.200 -0.037 0.000 2.360 48 E HA 0.132 4.481 4.350 -0.002 0.000 0.269 48 E C -1.667 174.894 176.600 -0.065 0.000 1.022 48 E CA -1.510 54.838 56.400 -0.086 0.000 0.887 48 E CB 0.251 29.910 29.700 -0.068 0.000 0.990 48 E HN 0.323 nan 8.360 nan 0.000 0.426 49 P HA -0.216 nan 4.420 nan 0.000 0.217 49 P C 1.291 178.480 177.300 -0.186 0.000 1.151 49 P CA 1.773 64.668 63.100 -0.341 0.000 0.849 49 P CB 0.161 31.642 31.700 -0.364 0.000 0.787 50 S N -0.707 114.931 115.700 -0.104 0.000 2.419 50 S HA -0.146 4.323 4.470 -0.002 0.000 0.233 50 S C 1.912 176.473 174.600 -0.065 0.000 1.016 50 S CA 1.458 59.618 58.200 -0.066 0.000 0.974 50 S CB -1.610 61.567 63.200 -0.038 0.000 0.786 50 S HN 0.284 nan 8.310 nan 0.000 0.492 51 S N 0.960 116.634 115.700 -0.044 0.000 2.555 51 S HA 0.041 4.510 4.470 -0.002 0.000 0.230 51 S C 0.834 175.407 174.600 -0.045 0.000 0.978 51 S CA -0.181 58.028 58.200 0.015 0.000 0.934 51 S CB -0.455 62.822 63.200 0.127 0.000 0.766 51 S HN 0.561 nan 8.310 nan 0.000 0.533 52 R N 2.955 123.274 120.500 -0.302 0.000 2.235 52 R HA 0.283 4.622 4.340 -0.002 0.000 0.338 52 R C -0.425 175.757 176.300 -0.197 0.000 1.087 52 R CA -0.096 55.722 56.100 -0.469 0.000 0.948 52 R CB 0.372 30.022 30.300 -1.083 0.000 1.099 52 R HN 0.401 nan 8.270 nan 0.000 0.483 53 S N 2.495 118.141 115.700 -0.089 0.000 2.562 53 S HA 0.502 4.971 4.470 -0.002 0.000 0.275 53 S C 1.027 175.610 174.600 -0.028 0.000 1.281 53 S CA 0.160 58.334 58.200 -0.042 0.000 1.045 53 S CB 1.745 64.938 63.200 -0.012 0.000 0.962 53 S HN 0.880 nan 8.310 nan 0.000 0.503 54 G N 1.693 110.484 108.800 -0.015 0.000 2.217 54 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.246 54 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.246 54 G C 0.142 175.045 174.900 0.004 0.000 0.990 54 G CA 0.174 45.275 45.100 0.001 0.000 0.627 54 G HN 1.217 nan 8.290 nan 0.000 0.522 55 T N 0.857 115.401 114.554 -0.017 0.000 2.991 55 T HA 0.655 5.004 4.350 -0.002 0.000 0.303 55 T C 0.127 174.826 174.700 -0.002 0.000 1.015 55 T CA 0.273 62.368 62.100 -0.008 0.000 1.007 55 T CB 1.889 70.745 68.868 -0.020 0.000 1.034 55 T HN 1.104 nan 8.240 nan 0.000 0.446 56 S N 2.217 117.933 115.700 0.027 0.000 2.719 56 S HA 0.875 5.344 4.470 -0.002 0.000 0.285 56 S C 0.587 175.213 174.600 0.043 0.000 1.137 56 S CA -0.806 57.431 58.200 0.060 0.000 1.012 56 S CB 0.870 64.104 63.200 0.057 0.000 1.134 56 S HN 0.973 nan 8.310 nan 0.000 0.544 57 A N 0.216 123.092 122.820 0.093 0.000 2.406 57 A HA 0.508 4.827 4.320 -0.002 0.000 0.243 57 A C 0.282 177.860 177.584 -0.010 0.000 1.082 57 A CA -0.432 51.559 52.037 -0.077 0.000 0.786 57 A CB -0.106 18.993 19.000 0.165 0.000 1.029 57 A HN 1.286 nan 8.150 nan 0.000 0.495 58 V N 1.359 121.274 119.914 0.001 0.000 2.607 58 V HA 0.433 4.552 4.120 -0.002 0.000 0.289 58 V C 0.410 176.499 176.094 -0.008 0.000 1.053 58 V CA -0.149 62.113 62.300 -0.063 0.000 0.996 58 V CB 1.512 33.135 31.823 -0.334 0.000 0.995 58 V HN 0.818 nan 8.190 nan 0.000 0.476 59 S N 6.811 122.508 115.700 -0.005 0.000 2.404 59 S HA 0.393 4.862 4.470 -0.002 0.000 0.309 59 S C 0.957 175.548 174.600 -0.015 0.000 1.076 59 S CA -0.497 57.712 58.200 0.015 0.000 1.095 59 S CB 1.074 64.289 63.200 0.026 0.000 0.972 59 S HN 0.712 nan 8.310 nan 0.000 0.484 60 L N 2.965 124.179 121.223 -0.015 0.000 2.131 60 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 60 L C 1.323 178.170 176.870 -0.039 0.000 1.092 60 L CA 0.448 55.261 54.840 -0.046 0.000 0.759 60 L CB -0.621 41.421 42.059 -0.028 0.000 0.903 60 L HN 0.620 nan 8.230 nan 0.000 0.435 61 N N -0.376 118.313 118.700 -0.018 0.000 1.156 61 N HA -0.285 4.454 4.740 -0.002 0.000 0.125 61 N C 1.249 176.740 175.510 -0.032 0.000 0.726 61 N CA 1.924 54.964 53.050 -0.017 0.000 0.887 61 N CB -1.523 36.958 38.487 -0.010 0.000 1.163 61 N HN 0.303 nan 8.380 nan 0.000 0.564 62 G N 0.447 109.225 108.800 -0.036 0.000 2.479 62 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.220 62 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.220 62 G C 1.722 176.578 174.900 -0.073 0.000 1.115 62 G CA 1.194 46.266 45.100 -0.048 0.000 0.757 62 G HN 0.438 nan 8.290 nan 0.000 0.560 63 L N -0.159 121.013 121.223 -0.086 0.000 2.201 63 L HA 0.042 4.381 4.340 -0.002 0.000 0.212 63 L C 2.029 178.826 176.870 -0.121 0.000 1.105 63 L CA 0.754 55.520 54.840 -0.125 0.000 0.775 63 L CB -0.142 41.827 42.059 -0.150 0.000 0.913 63 L HN 0.161 nan 8.230 nan 0.000 0.440 64 N N -0.522 118.128 118.700 -0.084 0.000 2.279 64 N HA 0.104 4.843 4.740 -0.002 0.000 0.226 64 N C -0.846 174.632 175.510 -0.054 0.000 1.126 64 N CA 0.073 53.081 53.050 -0.069 0.000 0.846 64 N CB 0.540 39.005 38.487 -0.036 0.000 1.050 64 N HN -0.124 nan 8.380 nan 0.000 0.502 65 V N 0.767 120.646 119.914 -0.059 0.000 2.531 65 V HA 0.171 4.290 4.120 -0.002 0.000 0.301 65 V C -0.414 175.647 176.094 -0.055 0.000 1.034 65 V CA -1.259 61.013 62.300 -0.047 0.000 0.865 65 V CB 1.531 33.332 31.823 -0.036 0.000 0.995 65 V HN 0.169 nan 8.190 nan 0.000 0.424 66 D N 3.812 124.183 120.400 -0.048 0.000 2.923 66 D HA -0.062 4.577 4.640 -0.002 0.000 0.220 66 D C 1.518 177.790 176.300 -0.048 0.000 1.099 66 D CA 1.237 55.208 54.000 -0.047 0.000 0.807 66 D CB 1.330 42.110 40.800 -0.033 0.000 1.155 66 D HN 0.719 nan 8.370 nan 0.000 0.524 67 G N 3.293 112.057 108.800 -0.059 0.000 2.479 67 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.220 67 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.220 67 G C 1.305 176.182 174.900 -0.038 0.000 1.115 67 G CA 0.752 45.819 45.100 -0.056 0.000 0.757 67 G HN 0.681 nan 8.290 nan 0.000 0.560 68 A N -0.696 122.106 122.820 -0.029 0.000 2.235 68 A HA 0.236 4.555 4.320 -0.002 0.000 0.208 68 A C 1.294 178.868 177.584 -0.017 0.000 1.172 68 A CA 0.376 52.401 52.037 -0.019 0.000 0.786 68 A CB -0.006 18.987 19.000 -0.013 0.000 0.804 68 A HN 0.342 nan 8.150 nan 0.000 0.479 69 Q N -1.471 118.317 119.800 -0.021 0.000 2.227 69 Q HA 0.543 4.882 4.340 -0.002 0.000 0.245 69 Q C 1.182 177.172 176.000 -0.017 0.000 0.926 69 Q CA 0.304 56.096 55.803 -0.017 0.000 0.895 69 Q CB 1.160 29.887 28.738 -0.019 0.000 1.230 69 Q HN 0.190 nan 8.270 nan 0.000 0.450 70 A N 1.865 124.677 122.820 -0.013 0.000 2.024 70 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 70 A C 0.805 178.380 177.584 -0.015 0.000 1.164 70 A CA 2.071 54.100 52.037 -0.012 0.000 0.643 70 A CB -0.255 18.739 19.000 -0.009 0.000 0.806 70 A HN 0.741 nan 8.150 nan 0.000 0.451 71 D N -1.440 118.950 120.400 -0.017 0.000 2.463 71 D HA 0.322 4.961 4.640 -0.002 0.000 0.224 71 D C 0.522 176.806 176.300 -0.027 0.000 1.174 71 D CA 0.397 54.386 54.000 -0.019 0.000 0.829 71 D CB -0.487 40.303 40.800 -0.015 0.000 0.993 71 D HN 0.249 nan 8.370 nan 0.000 0.497 72 G N 0.132 108.913 108.800 -0.032 0.000 2.400 72 G HA2 0.583 4.542 3.960 -0.002 0.000 0.333 72 G HA3 0.583 4.542 3.960 -0.002 0.000 0.333 72 G C -0.518 174.350 174.900 -0.053 0.000 1.143 72 G CA -0.819 44.255 45.100 -0.045 0.000 0.914 72 G HN 0.183 nan 8.290 nan 0.000 0.480 73 I N 1.079 121.606 120.570 -0.072 0.000 2.365 73 I HA 0.290 4.459 4.170 -0.002 0.000 0.291 73 I C 0.109 176.161 176.117 -0.108 0.000 1.004 73 I CA -0.165 61.084 61.300 -0.086 0.000 1.311 73 I CB 1.796 39.735 38.000 -0.102 0.000 1.401 73 I HN 0.246 nan 8.210 nan 0.000 0.491 74 T N 6.993 121.489 114.554 -0.097 0.000 2.829 74 T HA 0.493 4.842 4.350 -0.002 0.000 0.280 74 T C -0.183 174.437 174.700 -0.133 0.000 0.999 74 T CA -0.586 61.452 62.100 -0.104 0.000 0.983 74 T CB 1.293 70.126 68.868 -0.057 0.000 0.968 74 T HN 0.277 nan 8.240 nan 0.000 0.446 75 L N 4.315 125.421 121.223 -0.195 0.000 2.283 75 L HA 0.403 4.742 4.340 -0.002 0.000 0.287 75 L C 1.053 177.897 176.870 -0.044 0.000 1.073 75 L CA -0.643 54.035 54.840 -0.269 0.000 0.822 75 L CB 0.232 41.949 42.059 -0.572 0.000 1.186 75 L HN 0.751 nan 8.230 nan 0.000 0.436 76 T N -0.757 113.820 114.554 0.039 0.000 2.945 76 T HA 0.322 4.670 4.350 -0.002 0.000 0.286 76 T C 0.539 175.313 174.700 0.123 0.000 1.025 76 T CA -0.808 61.335 62.100 0.071 0.000 1.039 76 T CB 1.445 70.341 68.868 0.047 0.000 1.068 76 T HN 0.584 nan 8.240 nan 0.000 0.497 77 N N 0.079 118.836 118.700 0.095 0.000 2.725 77 N HA -0.152 4.587 4.740 -0.002 0.000 0.251 77 N C 0.067 175.650 175.510 0.121 0.000 1.031 77 N CA 0.787 53.891 53.050 0.089 0.000 0.720 77 N CB -1.374 37.155 38.487 0.071 0.000 0.930 77 N HN 1.128 nan 8.380 nan 0.000 0.543 78 A N 0.519 123.427 122.820 0.146 0.000 2.425 78 A HA 0.468 4.787 4.320 -0.002 0.000 0.249 78 A C 0.586 178.240 177.584 0.117 0.000 1.084 78 A CA 0.354 52.502 52.037 0.185 0.000 0.781 78 A CB 0.731 19.854 19.000 0.204 0.000 1.019 78 A HN 0.301 nan 8.150 nan 0.000 0.490 79 K N 0.549 121.000 120.400 0.085 0.000 2.477 79 K HA 0.651 4.970 4.320 -0.002 0.000 0.255 79 K C -1.600 175.017 176.600 0.029 0.000 0.952 79 K CA -0.684 55.630 56.287 0.045 0.000 0.826 79 K CB 2.603 35.111 32.500 0.014 0.000 1.331 79 K HN 0.483 nan 8.250 nan 0.000 0.437 80 V N 1.222 121.161 119.914 0.041 0.000 2.823 80 V HA 0.368 4.487 4.120 -0.002 0.000 0.312 80 V C -1.603 174.525 176.094 0.055 0.000 1.072 80 V CA -0.676 61.656 62.300 0.053 0.000 0.937 80 V CB 2.097 33.977 31.823 0.096 0.000 1.013 80 V HN 0.677 nan 8.190 nan 0.000 0.430 81 D N 5.076 125.519 120.400 0.073 0.000 2.280 81 D HA 0.353 4.992 4.640 -0.002 0.000 0.243 81 D C 0.028 176.400 176.300 0.119 0.000 1.129 81 D CA 0.212 54.263 54.000 0.084 0.000 0.848 81 D CB 1.501 42.354 40.800 0.088 0.000 1.107 81 D HN 0.460 nan 8.370 nan 0.000 0.471 82 L N 3.840 125.129 121.223 0.110 0.000 2.423 82 L HA 0.212 4.551 4.340 -0.002 0.000 0.249 82 L C 0.749 177.716 176.870 0.162 0.000 1.276 82 L CA -0.057 54.868 54.840 0.142 0.000 1.199 82 L CB -0.719 41.428 42.059 0.147 0.000 1.407 82 L HN 0.449 nan 8.230 nan 0.000 0.410 83 E N 0.249 120.557 120.200 0.181 0.000 2.449 83 E HA 0.189 4.538 4.350 -0.002 0.000 0.278 83 E C -1.093 175.659 176.600 0.252 0.000 1.059 83 E CA -1.084 55.446 56.400 0.217 0.000 0.854 83 E CB 0.785 30.648 29.700 0.272 0.000 1.465 83 E HN 0.133 nan 8.360 nan 0.000 0.462 84 Q N -0.134 119.833 119.800 0.277 0.000 2.485 84 Q HA 0.056 4.395 4.340 -0.002 0.000 0.348 84 Q C 0.796 176.996 176.000 0.334 0.000 1.097 84 Q CA 2.301 58.306 55.803 0.336 0.000 1.079 84 Q CB -0.240 28.638 28.738 0.234 0.000 1.108 84 Q HN 0.945 nan 8.270 nan 0.000 0.400 85 G N 3.790 112.910 108.800 0.533 0.000 2.284 85 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.247 85 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.247 85 G C 0.439 175.632 174.900 0.487 0.000 1.012 85 G CA 0.138 45.428 45.100 0.317 0.000 0.618 85 G HN 0.798 nan 8.290 nan 0.000 0.521 86 M N 0.172 120.042 119.600 0.450 0.000 2.175 86 M HA -0.171 4.308 4.480 -0.002 0.000 0.192 86 M C 0.576 177.104 176.300 0.381 0.000 0.473 86 M CA 1.547 57.102 55.300 0.426 0.000 0.414 86 M CB -0.981 31.935 32.600 0.528 0.000 1.069 86 M HN 0.624 nan 8.290 nan 0.000 0.933 87 K N 1.039 121.580 120.400 0.235 0.000 2.448 87 K HA 0.347 4.666 4.320 -0.002 0.000 0.278 87 K C -0.550 176.039 176.600 -0.018 0.000 1.009 87 K CA -0.022 56.339 56.287 0.123 0.000 0.995 87 K CB 0.777 33.324 32.500 0.079 0.000 0.917 87 K HN 0.243 nan 8.250 nan 0.000 0.481 88 V N 4.315 124.077 119.914 -0.254 0.000 2.459 88 V HA 0.300 4.419 4.120 -0.002 0.000 0.295 88 V C -0.034 175.834 176.094 -0.376 0.000 1.029 88 V CA -0.666 61.400 62.300 -0.390 0.000 0.874 88 V CB 1.639 32.880 31.823 -0.969 0.000 0.985 88 V HN 1.052 nan 8.190 nan 0.000 0.438 89 T N 1.696 116.079 114.554 -0.286 0.000 2.926 89 T HA 0.955 5.304 4.350 -0.002 0.000 0.289 89 T C -0.773 173.728 174.700 -0.331 0.000 1.054 89 T CA -0.656 61.099 62.100 -0.575 0.000 1.015 89 T CB 2.209 70.864 68.868 -0.356 0.000 1.167 89 T HN 0.634 nan 8.240 nan 0.000 0.526 90 F N -2.224 117.710 119.950 -0.027 0.000 2.858 90 F HA 0.541 5.066 4.527 -0.002 0.000 0.319 90 F C -1.302 174.500 175.800 0.003 0.000 1.166 90 F CA -1.571 56.427 58.000 -0.004 0.000 0.899 90 F CB 0.025 39.031 39.000 0.011 0.000 1.332 90 F HN 0.357 nan 8.300 nan 0.000 0.461 91 D N 1.431 122.004 120.400 0.287 0.000 2.443 91 D HA 0.027 4.665 4.640 -0.002 0.000 0.239 91 D C -0.438 176.027 176.300 0.275 0.000 1.136 91 D CA 0.296 54.405 54.000 0.181 0.000 0.879 91 D CB 1.063 41.938 40.800 0.124 0.000 1.195 91 D HN 0.610 nan 8.370 nan 0.000 0.443 92 Q N 2.173 122.070 119.800 0.163 0.000 2.271 92 Q HA 0.157 4.496 4.340 -0.002 0.000 0.273 92 Q C -2.218 173.859 176.000 0.129 0.000 1.051 92 Q CA -1.267 54.636 55.803 0.167 0.000 0.901 92 Q CB 0.600 29.385 28.738 0.078 0.000 1.174 92 Q HN 0.088 nan 8.270 nan 0.000 0.385 93 P HA 0.015 nan 4.420 nan 0.000 0.268 93 P C -0.979 176.344 177.300 0.038 0.000 1.205 93 P CA 0.195 63.330 63.100 0.058 0.000 0.771 93 P CB 1.126 32.843 31.700 0.029 0.000 0.858 94 A N 1.562 124.394 122.820 0.019 0.000 2.456 94 A HA 0.618 4.937 4.320 -0.002 0.000 0.237 94 A C 0.586 178.170 177.584 -0.000 0.000 1.217 94 A CA 0.515 52.558 52.037 0.009 0.000 0.962 94 A CB 0.168 19.173 19.000 0.009 0.000 1.079 94 A HN 0.568 nan 8.150 nan 0.000 0.536 95 A N -0.559 122.259 122.820 -0.003 0.000 2.469 95 A HA 0.594 4.913 4.320 -0.002 0.000 0.299 95 A C 0.022 177.600 177.584 -0.011 0.000 1.098 95 A CA -0.335 51.698 52.037 -0.007 0.000 0.737 95 A CB 0.528 19.523 19.000 -0.008 0.000 1.312 95 A HN 0.392 nan 8.150 nan 0.000 0.414 96 N N -0.581 118.112 118.700 -0.011 0.000 2.714 96 N HA -0.136 4.603 4.740 -0.002 0.000 0.250 96 N C -0.356 175.146 175.510 -0.012 0.000 1.117 96 N CA 0.933 53.975 53.050 -0.013 0.000 0.719 96 N CB -1.494 36.981 38.487 -0.020 0.000 1.081 96 N HN 0.655 nan 8.380 nan 0.000 0.557 97 L N 1.284 122.503 121.223 -0.006 0.000 2.485 97 L HA 0.178 4.517 4.340 -0.002 0.000 0.275 97 L C -1.280 175.600 176.870 0.015 0.000 1.207 97 L CA -1.037 53.805 54.840 0.004 0.000 0.855 97 L CB -0.061 42.003 42.059 0.008 0.000 1.114 97 L HN -0.092 nan 8.230 nan 0.000 0.485 98 P HA 0.116 nan 4.420 nan 0.000 0.272 98 P C -0.687 176.674 177.300 0.102 0.000 1.223 98 P CA -0.235 62.878 63.100 0.021 0.000 0.784 98 P CB 1.016 32.695 31.700 -0.035 0.000 0.923 99 T N -0.914 113.694 114.554 0.091 0.000 2.906 99 T HA 0.806 5.155 4.350 -0.002 0.000 0.295 99 T C -0.400 174.388 174.700 0.147 0.000 1.075 99 T CA -0.792 61.407 62.100 0.166 0.000 1.005 99 T CB 1.147 70.067 68.868 0.087 0.000 1.136 99 T HN 0.284 nan 8.240 nan 0.000 0.498 100 I N 0.664 121.379 120.570 0.242 0.000 2.656 100 I HA 0.391 4.560 4.170 -0.002 0.000 0.292 100 I C -0.637 175.582 176.117 0.169 0.000 1.144 100 I CA -0.923 60.472 61.300 0.159 0.000 1.038 100 I CB 2.630 40.696 38.000 0.110 0.000 1.244 100 I HN 0.825 nan 8.210 nan 0.000 0.420 101 E N 6.646 126.904 120.200 0.098 0.000 2.152 101 E HA 0.510 4.859 4.350 -0.002 0.000 0.285 101 E C -1.355 175.289 176.600 0.073 0.000 1.043 101 E CA -0.253 56.192 56.400 0.076 0.000 0.839 101 E CB 0.868 30.598 29.700 0.050 0.000 1.069 101 E HN 0.443 nan 8.360 nan 0.000 0.399 102 I N 4.468 125.085 120.570 0.080 0.000 2.410 102 I HA 0.337 4.506 4.170 -0.002 0.000 0.286 102 I C 0.693 176.837 176.117 0.045 0.000 1.009 102 I CA -0.738 60.604 61.300 0.070 0.000 1.111 102 I CB 1.831 39.897 38.000 0.110 0.000 1.262 102 I HN 0.900 nan 8.210 nan 0.000 0.443 103 G N 4.377 113.197 108.800 0.033 0.000 2.323 103 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.292 103 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.292 103 G C 0.991 175.903 174.900 0.020 0.000 1.040 103 G CA 0.664 45.778 45.100 0.024 0.000 0.942 103 G HN 1.477 nan 8.290 nan 0.000 0.506 104 G N -2.466 106.345 108.800 0.020 0.000 2.179 104 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.260 104 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.260 104 G C 0.386 175.295 174.900 0.015 0.000 0.977 104 G CA 0.981 46.091 45.100 0.016 0.000 0.641 104 G HN 1.725 nan 8.290 nan 0.000 0.533 105 T N 1.512 116.077 114.554 0.019 0.000 2.797 105 T HA 0.567 4.916 4.350 -0.002 0.000 0.279 105 T C 0.115 174.829 174.700 0.022 0.000 0.991 105 T CA 0.069 62.176 62.100 0.013 0.000 0.979 105 T CB 1.752 70.622 68.868 0.003 0.000 0.943 105 T HN 0.161 nan 8.240 nan 0.000 0.444 106 T N 5.070 119.634 114.554 0.016 0.000 2.737 106 T HA 0.277 4.626 4.350 -0.002 0.000 0.296 106 T C 0.168 174.870 174.700 0.003 0.000 0.922 106 T CA -0.286 61.830 62.100 0.026 0.000 1.079 106 T CB 0.200 69.080 68.868 0.020 0.000 0.892 106 T HN 0.338 nan 8.240 nan 0.000 0.514 107 K N 2.199 122.612 120.400 0.023 0.000 2.207 107 K HA 0.556 4.875 4.320 -0.002 0.000 0.255 107 K C -0.273 176.251 176.600 -0.127 0.000 0.941 107 K CA -0.718 55.503 56.287 -0.110 0.000 0.825 107 K CB 1.824 34.202 32.500 -0.204 0.000 1.119 107 K HN 0.383 nan 8.250 nan 0.000 0.430 108 S N 1.579 117.125 115.700 -0.256 0.000 2.541 108 S HA 0.515 4.984 4.470 -0.002 0.000 0.283 108 S C -0.951 173.397 174.600 -0.419 0.000 1.196 108 S CA -0.592 57.511 58.200 -0.162 0.000 1.062 108 S CB 0.296 63.432 63.200 -0.106 0.000 1.009 108 S HN 0.298 nan 8.310 nan 0.000 0.502 109 F N 1.406 121.331 119.950 -0.042 0.000 2.507 109 F HA 0.469 4.995 4.527 -0.002 0.000 0.325 109 F C -0.230 175.550 175.800 -0.034 0.000 1.116 109 F CA -0.802 57.170 58.000 -0.046 0.000 0.930 109 F CB 1.546 40.502 39.000 -0.073 0.000 1.146 109 F HN 0.168 nan 8.300 nan 0.000 0.447 110 V N 4.955 124.934 119.914 0.107 0.000 2.350 110 V HA 0.342 4.461 4.120 -0.002 0.000 0.276 110 V C -2.279 173.898 176.094 0.138 0.000 1.028 110 V CA -2.214 60.141 62.300 0.092 0.000 0.860 110 V CB 1.298 33.151 31.823 0.050 0.000 0.990 110 V HN 0.498 nan 8.190 nan 0.000 0.453 111 P HA 0.192 nan 4.420 nan 0.000 0.267 111 P C 0.712 178.228 177.300 0.360 0.000 1.205 111 P CA 0.236 63.484 63.100 0.247 0.000 0.765 111 P CB 0.508 32.331 31.700 0.204 0.000 0.828 112 I N 0.883 121.592 120.570 0.232 0.000 4.244 112 I HA 0.276 4.445 4.170 -0.002 0.000 0.318 112 I C -0.023 175.922 176.117 -0.287 0.000 1.282 112 I CA -0.005 61.293 61.300 -0.003 0.000 1.276 112 I CB 0.161 38.155 38.000 -0.010 0.000 1.183 112 I HN 0.258 nan 8.210 nan 0.000 0.431 113 Q N 1.660 121.451 119.800 -0.014 0.000 2.829 113 Q HA 0.543 4.882 4.340 -0.002 0.000 0.296 113 Q C -1.225 174.953 176.000 0.297 0.000 0.893 113 Q CA -0.853 54.887 55.803 -0.105 0.000 0.772 113 Q CB 1.301 29.973 28.738 -0.110 0.000 1.489 113 Q HN 0.259 nan 8.270 nan 0.000 0.420 114 F N -1.504 118.561 119.950 0.191 0.000 2.613 114 F HA 0.937 5.463 4.527 -0.002 0.000 0.314 114 F C -0.714 175.050 175.800 -0.059 0.000 1.075 114 F CA -0.628 57.370 58.000 -0.002 0.000 0.945 114 F CB 1.922 40.885 39.000 -0.062 0.000 1.310 114 F HN 0.883 nan 8.300 nan 0.000 0.467 115 H N -0.839 118.311 119.070 0.134 0.000 2.933 115 H HA 0.611 5.166 4.556 -0.002 0.000 0.310 115 H C -2.286 172.853 175.328 -0.315 0.000 1.351 115 H CA -1.197 54.822 56.048 -0.048 0.000 1.137 115 H CB 1.821 31.602 29.762 0.032 0.000 1.853 115 H HN 0.678 nan 8.280 nan 0.000 0.539 116 F N 0.107 120.152 119.950 0.158 0.000 2.577 116 F HA 0.383 4.909 4.527 -0.002 0.000 0.318 116 F C 0.086 175.601 175.800 -0.474 0.000 1.065 116 F CA -0.751 57.188 58.000 -0.102 0.000 0.929 116 F CB 2.017 40.969 39.000 -0.080 0.000 1.237 116 F HN 0.383 nan 8.300 nan 0.000 0.468 117 H N 1.898 120.938 119.070 -0.051 0.000 2.638 117 H HA 0.245 4.800 4.556 -0.002 0.000 0.317 117 H C -0.629 174.532 175.328 -0.278 0.000 1.006 117 H CA -0.501 55.409 56.048 -0.231 0.000 1.222 117 H CB 0.771 30.466 29.762 -0.111 0.000 1.419 117 H HN 0.675 nan 8.280 nan 0.000 0.489 118 H N 1.182 120.142 119.070 -0.184 0.000 2.463 118 H HA 0.174 4.728 4.556 -0.002 0.000 0.332 118 H C -0.060 175.210 175.328 -0.097 0.000 1.127 118 H CA -0.822 54.967 56.048 -0.433 0.000 1.238 118 H CB 1.603 30.842 29.762 -0.873 0.000 1.478 118 H HN 0.529 nan 8.280 nan 0.000 0.499 119 F N -1.167 118.805 119.950 0.037 0.000 2.483 119 F HA -0.259 4.267 4.527 -0.001 0.000 0.654 119 F C -0.303 175.519 175.800 0.036 0.000 0.494 119 F CA 0.713 58.755 58.000 0.070 0.000 1.045 119 F CB -0.858 38.209 39.000 0.111 0.000 1.846 119 F HN 0.480 nan 8.300 nan 0.000 0.262 120 L N 0.585 121.895 121.223 0.146 0.000 2.470 120 L HA 0.492 4.831 4.340 -0.002 0.000 0.268 120 L C 0.212 177.171 176.870 0.149 0.000 0.964 120 L CA -0.520 54.362 54.840 0.070 0.000 0.839 120 L CB 2.041 44.043 42.059 -0.096 0.000 1.276 120 L HN 0.111 nan 8.230 nan 0.000 0.403 121 S N 0.941 116.805 115.700 0.273 0.000 2.584 121 S HA 0.182 4.651 4.470 -0.002 0.000 0.270 121 S C 0.597 175.366 174.600 0.281 0.000 1.346 121 S CA -0.488 57.885 58.200 0.287 0.000 1.018 121 S CB 1.496 64.903 63.200 0.344 0.000 0.899 121 S HN 0.701 nan 8.310 nan 0.000 0.542 122 E N 0.861 121.147 120.200 0.143 0.000 2.030 122 E HA -0.003 4.346 4.350 -0.002 0.000 0.189 122 E C 0.012 176.564 176.600 -0.080 0.000 0.974 122 E CA 0.691 57.093 56.400 0.004 0.000 0.807 122 E CB -0.188 29.422 29.700 -0.148 0.000 0.771 122 E HN 0.766 nan 8.360 nan 0.000 0.451 123 H N 0.402 119.464 119.070 -0.015 0.000 2.603 123 H HA 0.127 4.682 4.556 -0.002 0.000 0.370 123 H C 0.100 175.367 175.328 -0.103 0.000 1.225 123 H CA 0.403 56.401 56.048 -0.082 0.000 1.410 123 H CB 0.897 30.621 29.762 -0.065 0.000 1.495 123 H HN 0.028 nan 8.280 nan 0.000 0.602 124 T N -0.690 113.844 114.554 -0.034 0.000 2.924 124 T HA 0.652 5.001 4.350 -0.002 0.000 0.291 124 T C -0.267 174.449 174.700 0.026 0.000 1.045 124 T CA -0.991 61.039 62.100 -0.116 0.000 1.015 124 T CB 1.212 69.888 68.868 -0.320 0.000 1.103 124 T HN 0.387 nan 8.240 nan 0.000 0.496 125 I N 2.327 122.959 120.570 0.103 0.000 2.410 125 I HA 0.343 4.512 4.170 -0.002 0.000 0.286 125 I C -0.270 175.878 176.117 0.052 0.000 1.009 125 I CA -0.897 60.469 61.300 0.111 0.000 1.111 125 I CB 1.276 39.412 38.000 0.226 0.000 1.262 125 I HN 0.730 nan 8.210 nan 0.000 0.443 126 N N 5.106 123.811 118.700 0.008 0.000 2.727 126 N HA -0.197 4.542 4.740 -0.002 0.000 0.249 126 N C 0.961 176.454 175.510 -0.028 0.000 1.048 126 N CA 1.281 54.325 53.050 -0.010 0.000 0.714 126 N CB -0.911 37.581 38.487 0.009 0.000 0.959 126 N HN 1.177 nan 8.380 nan 0.000 0.544 127 G N -1.637 107.133 108.800 -0.051 0.000 2.184 127 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.264 127 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.264 127 G C 0.072 174.921 174.900 -0.085 0.000 0.975 127 G CA 0.569 45.627 45.100 -0.070 0.000 0.642 127 G HN 0.450 nan 8.290 nan 0.000 0.536 128 I N 1.473 121.987 120.570 -0.094 0.000 2.392 128 I HA 0.422 4.591 4.170 -0.002 0.000 0.295 128 I C 0.618 176.608 176.117 -0.211 0.000 0.985 128 I CA -1.084 60.136 61.300 -0.133 0.000 1.221 128 I CB 1.036 38.934 38.000 -0.170 0.000 1.366 128 I HN 0.053 nan 8.210 nan 0.000 0.467 129 H N 5.072 124.048 119.070 -0.157 0.000 2.488 129 H HA 0.403 4.958 4.556 -0.002 0.000 0.347 129 H C -1.103 174.047 175.328 -0.296 0.000 1.174 129 H CA 0.004 55.999 56.048 -0.088 0.000 1.307 129 H CB 1.649 31.392 29.762 -0.032 0.000 1.517 129 H HN 0.380 nan 8.280 nan 0.000 0.554 130 Y N 0.359 120.752 120.300 0.156 0.000 2.549 130 Y HA 0.177 4.727 4.550 -0.001 0.000 0.339 130 Y C -1.414 174.486 175.900 -0.000 0.000 1.053 130 Y CA -2.169 55.966 58.100 0.059 0.000 1.105 130 Y CB 1.502 39.999 38.460 0.061 0.000 1.258 130 Y HN 0.453 nan 8.280 nan 0.000 0.478 131 P HA 0.041 nan 4.420 nan 0.000 0.241 131 P C -0.639 176.552 177.300 -0.181 0.000 1.191 131 P CA 0.848 63.818 63.100 -0.217 0.000 0.771 131 P CB 0.923 32.109 31.700 -0.857 0.000 0.929 132 L N -0.604 120.601 121.223 -0.029 0.000 2.513 132 L HA 0.533 4.872 4.340 -0.002 0.000 0.261 132 L C -1.480 175.520 176.870 0.216 0.000 0.945 132 L CA -0.905 53.913 54.840 -0.036 0.000 0.848 132 L CB 2.722 44.640 42.059 -0.235 0.000 1.334 132 L HN -0.281 nan 8.230 nan 0.000 0.407 133 E N 3.646 123.964 120.200 0.197 0.000 2.260 133 E HA 0.528 4.877 4.350 -0.002 0.000 0.266 133 E C -1.952 174.755 176.600 0.178 0.000 0.887 133 E CA -0.784 55.757 56.400 0.235 0.000 0.777 133 E CB 1.885 31.701 29.700 0.194 0.000 1.205 133 E HN 0.614 nan 8.360 nan 0.000 0.414 134 L N 4.401 125.762 121.223 0.230 0.000 2.309 134 L HA 0.480 4.819 4.340 -0.002 0.000 0.282 134 L C -1.558 175.330 176.870 0.030 0.000 1.036 134 L CA -0.175 54.666 54.840 0.002 0.000 0.806 134 L CB 1.297 43.419 42.059 0.105 0.000 1.220 134 L HN 0.650 nan 8.230 nan 0.000 0.429 135 H N 5.322 124.284 119.070 -0.180 0.000 2.589 135 H HA 0.504 5.059 4.556 -0.002 0.000 0.335 135 H C -0.871 174.318 175.328 -0.231 0.000 1.019 135 H CA -0.768 55.195 56.048 -0.142 0.000 1.213 135 H CB 1.641 31.306 29.762 -0.160 0.000 1.472 135 H HN 0.543 nan 8.280 nan 0.000 0.508 136 I N 4.537 125.094 120.570 -0.022 0.000 2.312 136 I HA 0.150 4.319 4.170 -0.002 0.000 0.290 136 I C -0.341 175.764 176.117 -0.020 0.000 1.008 136 I CA -0.746 60.556 61.300 0.003 0.000 1.226 136 I CB 1.326 39.265 38.000 -0.102 0.000 1.371 136 I HN 0.258 nan 8.210 nan 0.000 0.468 137 V N 7.701 127.650 119.914 0.058 0.000 2.370 137 V HA 0.443 4.562 4.120 -0.002 0.000 0.279 137 V C 0.217 176.341 176.094 0.050 0.000 1.029 137 V CA -0.357 61.951 62.300 0.013 0.000 0.870 137 V CB 1.304 33.181 31.823 0.091 0.000 0.984 137 V HN 0.652 nan 8.190 nan 0.000 0.451 138 M N 4.618 124.218 119.600 0.000 0.000 2.465 138 M HA 0.560 5.039 4.480 -0.002 0.000 0.316 138 M C -0.715 175.692 176.300 0.178 0.000 1.121 138 M CA -0.470 54.884 55.300 0.090 0.000 0.934 138 M CB 2.399 35.034 32.600 0.058 0.000 1.692 138 M HN 0.642 nan 8.290 nan 0.000 0.444 139 Q N 2.269 122.195 119.800 0.211 0.000 2.342 139 Q HA 0.317 4.656 4.340 -0.002 0.000 0.267 139 Q C -0.912 175.119 176.000 0.052 0.000 1.038 139 Q CA -0.751 55.153 55.803 0.168 0.000 0.832 139 Q CB 2.169 30.943 28.738 0.060 0.000 1.323 139 Q HN 0.731 nan 8.270 nan 0.000 0.448 140 E N 2.360 122.469 120.200 -0.152 0.000 2.442 140 E HA -0.094 4.255 4.350 -0.002 0.000 0.262 140 E C -0.524 175.875 176.600 -0.334 0.000 1.004 140 E CA -0.182 55.810 56.400 -0.680 0.000 0.928 140 E CB 0.618 29.990 29.700 -0.547 0.000 0.937 140 E HN 0.511 nan 8.360 nan 0.000 0.446 141 Q N 2.159 121.755 119.800 -0.341 0.000 2.364 141 Q HA -0.037 4.302 4.340 -0.002 0.000 0.267 141 Q C -0.651 175.265 176.000 -0.139 0.000 0.999 141 Q CA -0.298 55.399 55.803 -0.178 0.000 0.886 141 Q CB 0.479 29.125 28.738 -0.152 0.000 1.243 141 Q HN 0.520 nan 8.270 nan 0.000 0.415 142 D N 3.585 123.932 120.400 -0.089 0.000 3.163 142 D HA -0.151 4.488 4.640 -0.002 0.000 0.207 142 D C -2.279 173.975 176.300 -0.075 0.000 1.209 142 D CA 0.394 54.353 54.000 -0.068 0.000 0.905 142 D CB -0.708 40.058 40.800 -0.057 0.000 0.832 142 D HN 0.456 nan 8.370 nan 0.000 0.387 143 P HA 0.354 nan 4.420 nan 0.000 0.283 143 P C 0.624 177.902 177.300 -0.037 0.000 1.271 143 P CA -0.540 62.525 63.100 -0.058 0.000 0.841 143 P CB 1.240 32.910 31.700 -0.050 0.000 1.122 144 A N 0.939 123.742 122.820 -0.029 0.000 1.873 144 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 144 A C 0.903 178.478 177.584 -0.015 0.000 1.193 144 A CA 1.825 53.851 52.037 -0.019 0.000 0.629 144 A CB -0.829 18.163 19.000 -0.013 0.000 0.826 144 A HN 0.654 nan 8.150 nan 0.000 0.447 145 D N -2.227 118.166 120.400 -0.012 0.000 2.896 145 D HA 0.406 5.045 4.640 -0.002 0.000 0.241 145 D C 0.780 177.076 176.300 -0.008 0.000 1.188 145 D CA -0.402 53.593 54.000 -0.008 0.000 0.879 145 D CB 2.045 42.844 40.800 -0.003 0.000 1.553 145 D HN -0.105 nan 8.370 nan 0.000 0.515 146 V N 3.283 123.192 119.914 -0.008 0.000 2.392 146 V HA -0.225 3.894 4.120 -0.002 0.000 0.249 146 V C 2.446 178.539 176.094 -0.000 0.000 1.059 146 V CA 2.381 64.677 62.300 -0.007 0.000 1.051 146 V CB -0.631 31.187 31.823 -0.008 0.000 0.658 146 V HN 0.733 nan 8.190 nan 0.000 0.455 147 A N 0.234 123.055 122.820 0.002 0.000 2.070 147 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 147 A C 2.131 179.721 177.584 0.010 0.000 1.159 147 A CA 2.211 54.252 52.037 0.006 0.000 0.656 147 A CB -0.528 18.476 19.000 0.006 0.000 0.800 147 A HN 0.665 nan 8.150 nan 0.000 0.453 148 T N -3.914 110.645 114.554 0.009 0.000 3.145 148 T HA 0.628 4.977 4.350 -0.002 0.000 0.281 148 T C 0.503 175.212 174.700 0.015 0.000 1.003 148 T CA 0.342 62.450 62.100 0.013 0.000 0.901 148 T CB -0.264 68.612 68.868 0.013 0.000 1.112 148 T HN 0.628 nan 8.240 nan 0.000 0.535 149 A N 1.570 124.397 122.820 0.012 0.000 2.520 149 A HA 0.435 4.754 4.320 -0.002 0.000 0.235 149 A C 0.518 178.126 177.584 0.039 0.000 1.065 149 A CA -0.244 51.801 52.037 0.014 0.000 0.764 149 A CB -0.003 19.000 19.000 0.004 0.000 1.002 149 A HN 0.528 nan 8.150 nan 0.000 0.502 150 Q N 0.651 120.487 119.800 0.060 0.000 2.289 150 Q HA 0.455 4.794 4.340 -0.002 0.000 0.273 150 Q C -0.965 175.167 176.000 0.221 0.000 1.029 150 Q CA 0.762 56.642 55.803 0.129 0.000 0.896 150 Q CB 0.128 28.977 28.738 0.185 0.000 1.182 150 Q HN 0.548 nan 8.270 nan 0.000 0.385 151 L N 2.430 123.726 121.223 0.120 0.000 2.322 151 L HA 0.922 5.261 4.340 -0.002 0.000 0.269 151 L C -0.618 176.166 176.870 -0.144 0.000 1.012 151 L CA -1.324 53.548 54.840 0.054 0.000 0.815 151 L CB 1.975 43.999 42.059 -0.059 0.000 1.295 151 L HN 0.735 nan 8.230 nan 0.000 0.438 152 A N 1.820 124.463 122.820 -0.295 0.000 2.359 152 A HA 0.771 5.090 4.320 -0.002 0.000 0.303 152 A C -1.165 176.164 177.584 -0.426 0.000 1.066 152 A CA -0.442 51.296 52.037 -0.498 0.000 0.730 152 A CB 1.698 20.113 19.000 -0.974 0.000 1.211 152 A HN 0.351 nan 8.150 nan 0.000 0.439 153 V N 3.462 123.063 119.914 -0.522 0.000 2.604 153 V HA 0.474 4.593 4.120 -0.002 0.000 0.305 153 V C -0.408 175.508 176.094 -0.296 0.000 1.043 153 V CA -0.351 61.604 62.300 -0.575 0.000 0.888 153 V CB 1.833 32.930 31.823 -1.210 0.000 0.995 153 V HN 0.795 nan 8.190 nan 0.000 0.429 154 I N 3.246 123.721 120.570 -0.158 0.000 2.354 154 I HA 0.623 4.792 4.170 -0.002 0.000 0.292 154 I C 0.685 176.895 176.117 0.155 0.000 0.989 154 I CA -0.106 61.202 61.300 0.014 0.000 1.188 154 I CB 1.717 39.644 38.000 -0.122 0.000 1.342 154 I HN 0.747 nan 8.210 nan 0.000 0.457 155 G N 7.173 116.178 108.800 0.341 0.000 2.415 155 G HA2 0.764 4.723 3.960 -0.002 0.000 0.327 155 G HA3 0.764 4.723 3.960 -0.002 0.000 0.327 155 G C -0.897 174.161 174.900 0.263 0.000 1.182 155 G CA -0.389 44.969 45.100 0.431 0.000 0.924 155 G HN 0.472 nan 8.290 nan 0.000 0.470 156 I N 2.598 123.257 120.570 0.149 0.000 2.498 156 I HA 0.355 4.524 4.170 -0.002 0.000 0.290 156 I C -0.217 175.881 176.117 -0.033 0.000 1.032 156 I CA -0.782 60.504 61.300 -0.024 0.000 1.073 156 I CB 2.242 40.125 38.000 -0.195 0.000 1.251 156 I HN 0.132 nan 8.210 nan 0.000 0.426 157 M N 5.007 124.496 119.600 -0.186 0.000 2.528 157 M HA 0.473 4.952 4.480 -0.002 0.000 0.318 157 M C -1.218 174.898 176.300 -0.306 0.000 1.195 157 M CA -0.552 54.628 55.300 -0.199 0.000 1.000 157 M CB 1.221 33.439 32.600 -0.638 0.000 1.615 157 M HN 0.291 nan 8.290 nan 0.000 0.469 158 Y N 0.338 120.602 120.300 -0.060 0.000 2.406 158 Y HA 0.422 4.971 4.550 -0.002 0.000 0.340 158 Y C -0.038 175.903 175.900 0.068 0.000 0.975 158 Y CA -1.169 56.930 58.100 -0.002 0.000 1.056 158 Y CB 1.497 39.961 38.460 0.007 0.000 1.210 158 Y HN 0.502 nan 8.280 nan 0.000 0.448 159 K N 1.602 122.152 120.400 0.250 0.000 2.118 159 K HA 0.517 4.836 4.320 -0.002 0.000 0.254 159 K C -1.261 175.436 176.600 0.160 0.000 0.961 159 K CA -0.827 55.625 56.287 0.274 0.000 0.876 159 K CB 1.367 34.060 32.500 0.322 0.000 1.077 159 K HN 0.607 nan 8.250 nan 0.000 0.440 160 Y N 1.201 121.604 120.300 0.171 0.000 2.497 160 Y HA 0.029 4.578 4.550 -0.002 0.000 0.334 160 Y C 0.867 176.829 175.900 0.103 0.000 1.199 160 Y CA 0.683 58.854 58.100 0.119 0.000 1.425 160 Y CB 1.093 39.606 38.460 0.088 0.000 1.291 160 Y HN 0.903 nan 8.280 nan 0.000 0.562 161 S N 0.692 116.561 115.700 0.282 0.000 2.656 161 S HA 0.300 4.769 4.470 -0.002 0.000 0.273 161 S C -0.226 174.454 174.600 0.134 0.000 1.168 161 S CA -0.975 57.328 58.200 0.171 0.000 0.817 161 S CB 1.480 64.765 63.200 0.141 0.000 1.146 161 S HN 0.685 nan 8.310 nan 0.000 0.475 162 E N 0.225 120.480 120.200 0.090 0.000 2.435 162 E HA 0.131 4.480 4.350 -0.002 0.000 0.195 162 E C -0.489 176.149 176.600 0.064 0.000 1.029 162 E CA 0.378 56.817 56.400 0.065 0.000 0.865 162 E CB -0.129 29.598 29.700 0.045 0.000 0.833 162 E HN 0.559 nan 8.360 nan 0.000 0.510 163 N N 0.624 119.370 118.700 0.076 0.000 2.518 163 N HA 0.251 4.990 4.740 -0.002 0.000 0.254 163 N C -0.318 175.244 175.510 0.087 0.000 0.979 163 N CA -0.310 52.782 53.050 0.069 0.000 0.930 163 N CB 1.913 40.435 38.487 0.058 0.000 1.152 163 N HN 0.031 nan 8.380 nan 0.000 0.505 164 G N 0.478 109.325 108.800 0.079 0.000 2.651 164 G HA2 0.045 4.003 3.960 -0.002 0.000 0.260 164 G HA3 0.045 4.003 3.960 -0.002 0.000 0.260 164 G C -0.348 174.611 174.900 0.098 0.000 1.216 164 G CA -0.266 44.888 45.100 0.091 0.000 0.913 164 G HN 0.534 nan 8.290 nan 0.000 0.535 165 D N -0.670 119.806 120.400 0.126 0.000 2.350 165 D HA 0.416 5.055 4.640 -0.002 0.000 0.249 165 D C 1.304 177.673 176.300 0.115 0.000 1.119 165 D CA 0.421 54.520 54.000 0.165 0.000 0.886 165 D CB 1.342 42.313 40.800 0.286 0.000 1.195 165 D HN 0.318 nan 8.370 nan 0.000 0.437 166 A N 3.736 126.632 122.820 0.126 0.000 1.902 166 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 166 A C 1.959 179.617 177.584 0.124 0.000 1.181 166 A CA 1.091 53.190 52.037 0.104 0.000 0.623 166 A CB -0.937 18.126 19.000 0.105 0.000 0.818 166 A HN 0.774 nan 8.150 nan 0.000 0.443 167 F N 0.456 120.450 119.950 0.073 0.000 2.146 167 F HA -0.079 4.447 4.527 -0.002 0.000 0.298 167 F C 1.858 177.700 175.800 0.070 0.000 1.096 167 F CA 1.496 59.545 58.000 0.081 0.000 1.275 167 F CB -0.123 38.942 39.000 0.108 0.000 1.008 167 F HN 0.125 nan 8.300 nan 0.000 0.480 168 L N 0.339 121.430 121.223 -0.221 0.000 2.083 168 L HA -0.245 4.094 4.340 -0.002 0.000 0.209 168 L C 2.111 178.791 176.870 -0.316 0.000 1.083 168 L CA 1.617 56.231 54.840 -0.377 0.000 0.752 168 L CB -0.927 41.014 42.059 -0.198 0.000 0.899 168 L HN 0.229 nan 8.230 nan 0.000 0.433 169 N N -0.616 117.984 118.700 -0.166 0.000 2.120 169 N HA -0.199 4.540 4.740 -0.002 0.000 0.188 169 N C 2.084 177.506 175.510 -0.146 0.000 1.024 169 N CA 1.474 54.450 53.050 -0.124 0.000 0.852 169 N CB -0.014 38.444 38.487 -0.049 0.000 1.003 169 N HN 0.121 nan 8.380 nan 0.000 0.424 170 S N -0.565 115.044 115.700 -0.153 0.000 2.368 170 S HA -0.052 4.417 4.470 -0.002 0.000 0.224 170 S C 1.822 176.306 174.600 -0.193 0.000 1.029 170 S CA 0.668 58.794 58.200 -0.123 0.000 0.988 170 S CB -0.431 62.747 63.200 -0.036 0.000 0.838 170 S HN 0.334 nan 8.310 nan 0.000 0.462 171 L N 2.003 122.991 121.223 -0.392 0.000 2.017 171 L HA -0.055 4.284 4.340 -0.002 0.000 0.208 171 L C 2.556 179.277 176.870 -0.249 0.000 1.073 171 L CA 2.407 57.038 54.840 -0.350 0.000 0.745 171 L CB -1.083 40.636 42.059 -0.568 0.000 0.894 171 L HN 0.479 nan 8.230 nan 0.000 0.432 172 Q N -1.359 118.274 119.800 -0.278 0.000 2.061 172 Q HA -0.223 4.116 4.340 -0.002 0.000 0.204 172 Q C 1.932 177.850 176.000 -0.137 0.000 0.984 172 Q CA 2.596 58.267 55.803 -0.219 0.000 0.846 172 Q CB -0.159 28.449 28.738 -0.217 0.000 0.902 172 Q HN 0.577 nan 8.270 nan 0.000 0.421 173 T N 0.786 115.271 114.554 -0.115 0.000 2.746 173 T HA -0.189 4.160 4.350 -0.002 0.000 0.267 173 T C 1.713 176.376 174.700 -0.063 0.000 1.039 173 T CA 1.593 63.648 62.100 -0.074 0.000 1.142 173 T CB -0.187 68.647 68.868 -0.057 0.000 0.866 173 T HN 0.406 nan 8.240 nan 0.000 0.444 174 Q N 0.144 119.905 119.800 -0.064 0.000 2.050 174 Q HA -0.024 4.315 4.340 -0.002 0.000 0.202 174 Q C 2.390 178.360 176.000 -0.050 0.000 0.980 174 Q CA 1.346 57.123 55.803 -0.043 0.000 0.840 174 Q CB -0.331 28.391 28.738 -0.026 0.000 0.898 174 Q HN 0.510 nan 8.270 nan 0.000 0.424 175 I N 0.649 121.180 120.570 -0.065 0.000 2.252 175 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 175 I C 2.064 178.140 176.117 -0.069 0.000 1.102 175 I CA 1.123 62.385 61.300 -0.063 0.000 1.385 175 I CB -0.219 37.744 38.000 -0.061 0.000 1.064 175 I HN 0.214 nan 8.210 nan 0.000 0.414 176 E N 0.785 120.947 120.200 -0.063 0.000 2.160 176 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 176 E C 2.287 178.853 176.600 -0.057 0.000 0.991 176 E CA 1.193 57.562 56.400 -0.052 0.000 0.810 176 E CB -0.307 29.367 29.700 -0.044 0.000 0.742 176 E HN 0.618 nan 8.360 nan 0.000 0.466 177 G N 1.477 110.245 108.800 -0.053 0.000 2.402 177 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.216 177 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.216 177 G C 1.456 176.322 174.900 -0.056 0.000 1.162 177 G CA 0.551 45.623 45.100 -0.047 0.000 0.777 177 G HN 0.126 nan 8.290 nan 0.000 0.539 178 K N -0.205 120.156 120.400 -0.066 0.000 2.167 178 K HA 0.147 4.466 4.320 -0.002 0.000 0.203 178 K C 2.326 178.859 176.600 -0.112 0.000 1.052 178 K CA 0.341 56.583 56.287 -0.075 0.000 0.956 178 K CB -0.056 32.402 32.500 -0.070 0.000 0.735 178 K HN 0.180 nan 8.250 nan 0.000 0.451 179 I N 0.897 121.377 120.570 -0.151 0.000 2.252 179 I HA -0.130 4.039 4.170 -0.002 0.000 0.245 179 I C 2.421 178.453 176.117 -0.142 0.000 1.102 179 I CA 1.472 62.637 61.300 -0.225 0.000 1.385 179 I CB -1.373 36.436 38.000 -0.319 0.000 1.064 179 I HN 0.241 nan 8.210 nan 0.000 0.414 180 G N 1.524 110.268 108.800 -0.094 0.000 2.422 180 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 180 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 180 G C 1.013 175.880 174.900 -0.055 0.000 1.146 180 G CA 1.057 46.120 45.100 -0.062 0.000 0.769 180 G HN 0.558 nan 8.290 nan 0.000 0.547 181 D N -1.172 119.194 120.400 -0.057 0.000 2.340 181 D HA 0.252 4.891 4.640 -0.002 0.000 0.217 181 D C 1.623 177.892 176.300 -0.050 0.000 1.081 181 D CA 0.340 54.313 54.000 -0.045 0.000 0.842 181 D CB -0.485 40.293 40.800 -0.037 0.000 0.934 181 D HN 0.419 nan 8.370 nan 0.000 0.511 182 G N 0.427 109.187 108.800 -0.068 0.000 2.155 182 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.257 182 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.257 182 G C 1.058 175.918 174.900 -0.065 0.000 0.983 182 G CA 0.995 46.052 45.100 -0.070 0.000 0.676 182 G HN 0.594 nan 8.290 nan 0.000 0.528 183 T N -3.096 111.419 114.554 -0.064 0.000 3.100 183 T HA 0.653 5.002 4.350 -0.002 0.000 0.253 183 T C 0.912 175.574 174.700 -0.062 0.000 1.118 183 T CA 1.449 63.517 62.100 -0.052 0.000 1.058 183 T CB 0.564 69.408 68.868 -0.040 0.000 0.953 183 T HN 1.812 nan 8.240 nan 0.000 0.515 184 A N 0.214 122.979 122.820 -0.092 0.000 2.587 184 A HA 0.754 5.073 4.320 -0.002 0.000 0.293 184 A C -0.685 176.801 177.584 -0.163 0.000 1.087 184 A CA -0.813 51.162 52.037 -0.102 0.000 0.692 184 A CB 1.735 20.679 19.000 -0.094 0.000 1.291 184 A HN 0.206 nan 8.150 nan 0.000 0.407 185 S N -0.312 115.298 115.700 -0.150 0.000 2.600 185 S HA 0.666 5.135 4.470 -0.002 0.000 0.300 185 S C -1.191 173.311 174.600 -0.164 0.000 1.087 185 S CA -0.367 57.711 58.200 -0.204 0.000 0.965 185 S CB 0.658 63.798 63.200 -0.100 0.000 1.089 185 S HN 0.460 nan 8.310 nan 0.000 0.496 186 Y N 1.463 121.740 120.300 -0.038 0.000 2.610 186 Y HA 0.361 4.910 4.550 -0.001 0.000 0.332 186 Y C 1.746 177.607 175.900 -0.064 0.000 1.201 186 Y CA 1.382 59.455 58.100 -0.044 0.000 1.465 186 Y CB -0.157 38.275 38.460 -0.047 0.000 1.283 186 Y HN 1.040 nan 8.280 nan 0.000 0.563 187 G N 1.367 110.233 108.800 0.110 0.000 2.234 187 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.235 187 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.235 187 G C -0.151 174.764 174.900 0.024 0.000 0.997 187 G CA -0.132 44.971 45.100 0.004 0.000 0.623 187 G HN 0.560 nan 8.290 nan 0.000 0.514 188 D N 1.929 122.344 120.400 0.025 0.000 2.414 188 D HA 0.496 5.135 4.640 -0.002 0.000 0.242 188 D C 1.059 177.378 176.300 0.032 0.000 1.129 188 D CA 1.294 55.303 54.000 0.014 0.000 0.885 188 D CB 1.184 41.980 40.800 -0.005 0.000 1.198 188 D HN 0.548 nan 8.370 nan 0.000 0.437 189 T N -2.556 112.015 114.554 0.027 0.000 2.932 189 T HA 0.574 4.923 4.350 -0.002 0.000 0.289 189 T C 0.912 175.622 174.700 0.017 0.000 1.039 189 T CA -0.455 61.664 62.100 0.032 0.000 1.024 189 T CB 1.764 70.651 68.868 0.032 0.000 1.090 189 T HN 0.540 nan 8.240 nan 0.000 0.496 190 G N 0.609 109.418 108.800 0.014 0.000 2.221 190 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.265 190 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.265 190 G C -0.030 174.876 174.900 0.011 0.000 1.041 190 G CA -0.081 45.022 45.100 0.006 0.000 0.807 190 G HN 1.124 nan 8.290 nan 0.000 0.502 191 V N 1.211 121.135 119.914 0.017 0.000 2.439 191 V HA 0.349 4.468 4.120 -0.002 0.000 0.271 191 V C 1.246 177.355 176.094 0.025 0.000 1.040 191 V CA 0.148 62.457 62.300 0.015 0.000 1.002 191 V CB 1.243 33.073 31.823 0.012 0.000 1.000 191 V HN 0.481 nan 8.190 nan 0.000 0.477 192 S N 6.602 122.316 115.700 0.023 0.000 2.552 192 S HA 0.388 4.857 4.470 -0.002 0.000 0.289 192 S C -0.003 174.625 174.600 0.045 0.000 1.304 192 S CA -0.036 58.185 58.200 0.036 0.000 1.063 192 S CB -0.044 63.173 63.200 0.029 0.000 0.848 192 S HN 0.651 nan 8.310 nan 0.000 0.499 193 I N -1.045 119.568 120.570 0.070 0.000 3.264 193 I HA 0.609 4.778 4.170 -0.002 0.000 0.315 193 I C -0.896 175.283 176.117 0.104 0.000 1.154 193 I CA -1.427 59.925 61.300 0.088 0.000 0.962 193 I CB 1.286 39.360 38.000 0.124 0.000 1.265 193 I HN 0.209 nan 8.210 nan 0.000 0.463 194 D N 2.227 122.696 120.400 0.114 0.000 2.382 194 D HA 0.138 4.777 4.640 -0.002 0.000 0.240 194 D C -0.253 176.128 176.300 0.135 0.000 1.146 194 D CA 0.124 54.190 54.000 0.110 0.000 0.897 194 D CB 0.339 41.203 40.800 0.107 0.000 1.197 194 D HN 0.424 nan 8.370 nan 0.000 0.432 195 N N 0.296 119.053 118.700 0.096 0.000 2.329 195 N HA 0.048 4.787 4.740 -0.002 0.000 0.237 195 N C -0.226 175.331 175.510 0.079 0.000 1.258 195 N CA 0.434 53.529 53.050 0.075 0.000 0.866 195 N CB 0.360 38.871 38.487 0.040 0.000 1.102 195 N HN 0.297 nan 8.380 nan 0.000 0.440 196 I N 1.169 121.752 120.570 0.021 0.000 2.418 196 I HA 0.164 4.333 4.170 -0.002 0.000 0.287 196 I C 0.008 176.047 176.117 -0.130 0.000 1.008 196 I CA -0.807 60.458 61.300 -0.057 0.000 1.104 196 I CB 1.575 39.515 38.000 -0.099 0.000 1.264 196 I HN 0.332 nan 8.210 nan 0.000 0.438 197 N N 5.931 124.556 118.700 -0.126 0.000 2.469 197 N HA 0.137 4.876 4.740 -0.002 0.000 0.239 197 N C 0.754 176.148 175.510 -0.193 0.000 1.053 197 N CA -0.013 52.962 53.050 -0.126 0.000 0.937 197 N CB 1.575 40.016 38.487 -0.076 0.000 1.163 197 N HN 0.423 nan 8.380 nan 0.000 0.509 198 V N 4.103 123.883 119.914 -0.223 0.000 2.252 198 V HA -0.276 3.842 4.120 -0.002 0.000 0.249 198 V C 2.389 178.339 176.094 -0.239 0.000 1.056 198 V CA 1.886 64.020 62.300 -0.276 0.000 1.022 198 V CB -0.494 31.169 31.823 -0.267 0.000 0.641 198 V HN 0.603 nan 8.190 nan 0.000 0.445 199 K N 1.201 121.494 120.400 -0.178 0.000 2.026 199 K HA -0.180 4.139 4.320 -0.002 0.000 0.208 199 K C 2.164 178.686 176.600 -0.130 0.000 1.048 199 K CA 2.479 58.677 56.287 -0.149 0.000 0.929 199 K CB -0.915 31.521 32.500 -0.106 0.000 0.713 199 K HN 0.649 nan 8.250 nan 0.000 0.439 200 T N -2.185 112.305 114.554 -0.106 0.000 3.014 200 T HA 0.009 4.358 4.350 -0.002 0.000 0.263 200 T C 1.749 176.408 174.700 -0.068 0.000 1.078 200 T CA 0.761 62.818 62.100 -0.072 0.000 1.135 200 T CB -0.061 68.781 68.868 -0.043 0.000 0.895 200 T HN 0.337 nan 8.240 nan 0.000 0.480 201 Q N -0.150 119.583 119.800 -0.112 0.000 2.396 201 Q HA 0.405 4.744 4.340 -0.002 0.000 0.220 201 Q C 2.012 177.910 176.000 -0.169 0.000 0.900 201 Q CA 0.262 56.005 55.803 -0.100 0.000 0.925 201 Q CB 0.339 28.989 28.738 -0.147 0.000 1.065 201 Q HN 0.447 nan 8.270 nan 0.000 0.535 202 L N -0.133 120.923 121.223 -0.278 0.000 2.435 202 L HA 0.205 4.544 4.340 -0.002 0.000 0.195 202 L C 0.720 177.400 176.870 -0.316 0.000 1.072 202 L CA -0.033 54.612 54.840 -0.325 0.000 0.833 202 L CB 0.113 41.873 42.059 -0.499 0.000 1.081 202 L HN 0.073 nan 8.230 nan 0.000 0.485 203 L N 2.964 123.986 121.223 -0.334 0.000 2.490 203 L HA 0.097 4.436 4.340 -0.002 0.000 0.274 203 L C -1.813 174.875 176.870 -0.304 0.000 1.201 203 L CA -1.350 53.250 54.840 -0.401 0.000 0.869 203 L CB -0.153 41.691 42.059 -0.359 0.000 1.123 203 L HN -0.032 nan 8.230 nan 0.000 0.484 204 P HA 0.070 nan 4.420 nan 0.000 0.277 204 P C 0.458 177.695 177.300 -0.104 0.000 1.276 204 P CA -0.499 62.484 63.100 -0.195 0.000 0.788 204 P CB 0.621 32.217 31.700 -0.173 0.000 1.114 205 S N -1.666 113.997 115.700 -0.062 0.000 2.442 205 S HA -0.034 4.435 4.470 -0.002 0.000 0.236 205 S C 1.058 175.654 174.600 -0.006 0.000 1.007 205 S CA 0.558 58.739 58.200 -0.032 0.000 0.965 205 S CB -0.615 62.571 63.200 -0.023 0.000 0.773 205 S HN 0.626 nan 8.310 nan 0.000 0.504 206 S N -0.150 115.562 115.700 0.021 0.000 2.526 206 S HA 0.592 5.061 4.470 -0.002 0.000 0.293 206 S C 0.080 174.774 174.600 0.156 0.000 1.092 206 S CA -0.981 57.245 58.200 0.043 0.000 0.980 206 S CB 1.189 64.387 63.200 -0.003 0.000 1.048 206 S HN 0.322 nan 8.310 nan 0.000 0.483 207 L N 2.568 123.892 121.223 0.168 0.000 2.627 207 L HA 0.273 4.612 4.340 -0.002 0.000 0.232 207 L C 0.642 177.628 176.870 0.192 0.000 1.150 207 L CA 0.027 55.077 54.840 0.350 0.000 0.917 207 L CB -0.487 41.740 42.059 0.280 0.000 1.104 207 L HN 0.559 nan 8.230 nan 0.000 0.445 208 K N 1.655 122.064 120.400 0.015 0.000 2.447 208 K HA 0.176 4.494 4.320 -0.002 0.000 0.281 208 K C -0.757 175.789 176.600 -0.089 0.000 1.031 208 K CA 0.314 56.488 56.287 -0.188 0.000 1.019 208 K CB 0.359 32.560 32.500 -0.498 0.000 0.918 208 K HN 0.079 nan 8.250 nan 0.000 0.476 209 Y N -0.884 119.354 120.300 -0.103 0.000 2.638 209 Y HA 0.633 5.182 4.550 -0.002 0.000 0.335 209 Y C -1.646 174.321 175.900 0.111 0.000 1.155 209 Y CA -1.514 56.440 58.100 -0.244 0.000 1.046 209 Y CB 1.131 38.997 38.460 -0.990 0.000 1.303 209 Y HN 0.415 nan 8.280 nan 0.000 0.460 210 A N 1.419 124.428 122.820 0.316 0.000 2.288 210 A HA 0.797 5.116 4.320 -0.002 0.000 0.320 210 A C -0.163 177.708 177.584 0.478 0.000 1.217 210 A CA -0.238 51.961 52.037 0.270 0.000 0.840 210 A CB 0.296 19.375 19.000 0.132 0.000 1.179 210 A HN 1.411 nan 8.150 nan 0.000 0.504 211 G N 0.837 109.970 108.800 0.554 0.000 2.452 211 G HA2 0.684 4.643 3.960 -0.002 0.000 0.324 211 G HA3 0.684 4.643 3.960 -0.002 0.000 0.324 211 G C -0.901 174.320 174.900 0.535 0.000 1.214 211 G CA -0.482 44.907 45.100 0.481 0.000 0.947 211 G HN 1.461 nan 8.290 nan 0.000 0.478 212 Y N -1.082 119.337 120.300 0.197 0.000 2.713 212 Y HA 0.577 5.126 4.550 -0.002 0.000 0.335 212 Y C -1.577 174.437 175.900 0.190 0.000 1.222 212 Y CA -1.668 56.564 58.100 0.221 0.000 1.061 212 Y CB 0.967 39.513 38.460 0.143 0.000 1.314 212 Y HN 0.363 nan 8.280 nan 0.000 0.453 213 D N 1.131 121.660 120.400 0.215 0.000 2.280 213 D HA 0.559 5.198 4.640 -0.002 0.000 0.243 213 D C 0.014 176.424 176.300 0.184 0.000 1.129 213 D CA 0.392 54.453 54.000 0.102 0.000 0.848 213 D CB 1.590 42.478 40.800 0.146 0.000 1.107 213 D HN 1.005 nan 8.370 nan 0.000 0.471 214 G N 0.345 109.224 108.800 0.132 0.000 3.003 214 G HA2 0.605 4.564 3.960 -0.002 0.000 0.243 214 G HA3 0.605 4.564 3.960 -0.002 0.000 0.243 214 G C -0.914 174.165 174.900 0.299 0.000 1.176 214 G CA -0.422 44.862 45.100 0.307 0.000 0.812 214 G HN 0.464 nan 8.290 nan 0.000 0.584 215 S N -1.467 114.482 115.700 0.414 0.000 2.697 215 S HA 0.714 5.183 4.470 -0.002 0.000 0.289 215 S C -0.488 174.353 174.600 0.402 0.000 1.149 215 S CA -0.755 57.627 58.200 0.302 0.000 0.850 215 S CB 1.117 64.439 63.200 0.203 0.000 1.151 215 S HN 0.613 nan 8.310 nan 0.000 0.491 216 L N 1.587 122.946 121.223 0.227 0.000 2.483 216 L HA 0.233 4.572 4.340 -0.002 0.000 0.276 216 L C 1.598 178.622 176.870 0.256 0.000 1.213 216 L CA 0.139 55.110 54.840 0.218 0.000 0.843 216 L CB 0.724 42.839 42.059 0.093 0.000 1.107 216 L HN 1.092 nan 8.230 nan 0.000 0.487 217 T N -3.237 111.514 114.554 0.327 0.000 3.163 217 T HA 0.095 4.444 4.350 -0.002 0.000 0.252 217 T C 0.446 175.328 174.700 0.303 0.000 1.056 217 T CA -0.143 62.136 62.100 0.300 0.000 0.947 217 T CB -0.360 68.680 68.868 0.285 0.000 1.016 217 T HN 0.701 nan 8.240 nan 0.000 0.554 218 T N -0.587 114.021 114.554 0.090 0.000 2.907 218 T HA 0.636 4.985 4.350 -0.002 0.000 0.292 218 T C -3.355 170.992 174.700 -0.589 0.000 1.043 218 T CA -2.479 59.443 62.100 -0.296 0.000 1.003 218 T CB 1.717 70.496 68.868 -0.148 0.000 1.084 218 T HN -0.209 nan 8.240 nan 0.000 0.483 219 P HA 0.210 nan 4.420 nan 0.000 0.266 219 P C 0.988 177.917 177.300 -0.619 0.000 1.195 219 P CA -0.066 62.300 63.100 -1.222 0.000 0.768 219 P CB 0.218 30.467 31.700 -2.420 0.000 0.838 220 G N 1.218 109.832 108.800 -0.311 0.000 3.124 220 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.212 220 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.212 220 G C 0.231 175.056 174.900 -0.125 0.000 1.181 220 G CA -0.033 44.940 45.100 -0.212 0.000 0.803 220 G HN 0.673 nan 8.290 nan 0.000 0.529 221 c N 0.713 119.236 118.600 -0.130 0.000 4.397 221 c HA -0.139 4.430 4.570 -0.002 0.000 0.291 221 c C 0.172 174.285 174.090 0.039 0.000 1.408 221 c CA -0.556 55.767 56.329 -0.009 0.000 1.971 221 c CB -2.649 39.874 42.510 0.022 0.000 1.258 221 c HN 0.607 nan 8.230 nan 0.000 0.795 222 D N 1.360 121.776 120.400 0.026 0.000 2.583 222 D HA 0.168 4.807 4.640 -0.002 0.000 0.232 222 D C 0.609 176.948 176.300 0.065 0.000 1.128 222 D CA 0.810 54.835 54.000 0.042 0.000 0.859 222 D CB 0.512 41.330 40.800 0.030 0.000 1.169 222 D HN 0.557 nan 8.370 nan 0.000 0.481 223 E N 1.786 122.027 120.200 0.067 0.000 1.979 223 E HA 0.092 4.441 4.350 -0.002 0.000 0.285 223 E C 0.462 177.099 176.600 0.062 0.000 1.188 223 E CA -0.224 56.225 56.400 0.082 0.000 1.214 223 E CB 0.118 29.868 29.700 0.083 0.000 1.210 223 E HN 0.383 nan 8.360 nan 0.000 0.477 224 R N -0.352 120.176 120.500 0.047 0.000 2.617 224 R HA 0.249 4.588 4.340 -0.002 0.000 0.432 224 R C -0.859 175.430 176.300 -0.018 0.000 1.018 224 R CA -0.292 55.822 56.100 0.024 0.000 1.077 224 R CB 0.241 30.557 30.300 0.027 0.000 1.394 224 R HN -0.036 nan 8.270 nan 0.000 0.608 225 V N 1.774 121.660 119.914 -0.047 0.000 2.487 225 V HA 0.374 4.493 4.120 -0.002 0.000 0.298 225 V C -0.498 175.443 176.094 -0.255 0.000 1.028 225 V CA -0.953 61.219 62.300 -0.214 0.000 0.860 225 V CB 2.067 33.666 31.823 -0.373 0.000 0.991 225 V HN 0.169 nan 8.190 nan 0.000 0.427 226 K N 3.864 124.074 120.400 -0.316 0.000 2.267 226 K HA 0.311 4.630 4.320 -0.002 0.000 0.282 226 K C -0.834 175.464 176.600 -0.503 0.000 1.078 226 K CA -0.074 56.017 56.287 -0.326 0.000 0.903 226 K CB 1.019 33.361 32.500 -0.262 0.000 1.111 226 K HN 0.599 nan 8.250 nan 0.000 0.475 227 W N 1.441 122.379 121.300 -0.603 0.000 2.381 227 W HA 0.158 4.817 4.660 -0.001 0.000 0.329 227 W C 0.211 176.340 176.519 -0.650 0.000 1.157 227 W CA -0.190 56.823 57.345 -0.553 0.000 1.240 227 W CB 0.834 29.802 29.460 -0.821 0.000 1.199 227 W HN 0.510 nan 8.180 nan 0.000 0.579 228 H N 1.228 120.321 119.070 0.038 0.000 3.036 228 H HA 0.375 4.930 4.556 -0.002 0.000 0.295 228 H C -0.994 174.344 175.328 0.018 0.000 1.124 228 H CA -0.713 55.237 56.048 -0.164 0.000 1.507 228 H CB 0.567 29.945 29.762 -0.640 0.000 1.591 228 H HN 0.022 nan 8.280 nan 0.000 0.510 229 V N 4.275 124.301 119.914 0.186 0.000 2.333 229 V HA 0.196 4.315 4.120 -0.002 0.000 0.274 229 V C 0.016 176.185 176.094 0.125 0.000 1.028 229 V CA -0.588 61.804 62.300 0.155 0.000 0.851 229 V CB -0.227 31.564 31.823 -0.053 0.000 1.000 229 V HN 0.577 nan 8.190 nan 0.000 0.456 230 F N 3.214 123.218 119.950 0.091 0.000 2.504 230 F HA 0.153 4.679 4.527 -0.002 0.000 0.369 230 F C 1.876 177.689 175.800 0.022 0.000 1.082 230 F CA 0.151 58.206 58.000 0.091 0.000 1.216 230 F CB 1.214 40.212 39.000 -0.003 0.000 1.108 230 F HN 0.631 nan 8.300 nan 0.000 0.554 231 T N -2.032 112.592 114.554 0.116 0.000 3.129 231 T HA 0.037 4.386 4.350 -0.002 0.000 0.251 231 T C 0.596 175.306 174.700 0.018 0.000 1.117 231 T CA 0.018 62.156 62.100 0.064 0.000 1.034 231 T CB -0.357 68.583 68.868 0.121 0.000 0.968 231 T HN 0.425 nan 8.240 nan 0.000 0.526 232 T N 5.309 119.883 114.554 0.032 0.000 2.749 232 T HA 0.475 4.824 4.350 -0.002 0.000 0.287 232 T C -2.508 172.149 174.700 -0.073 0.000 0.970 232 T CA -1.233 60.861 62.100 -0.009 0.000 0.980 232 T CB 1.640 70.511 68.868 0.006 0.000 0.924 232 T HN 0.222 nan 8.240 nan 0.000 0.456 233 P HA 0.411 nan 4.420 nan 0.000 0.278 233 P C -0.046 177.147 177.300 -0.179 0.000 1.258 233 P CA -0.787 62.183 63.100 -0.216 0.000 0.811 233 P CB 1.577 33.140 31.700 -0.228 0.000 1.063 234 R N -0.052 120.256 120.500 -0.319 0.000 2.523 234 R HA 0.434 4.773 4.340 -0.002 0.000 0.229 234 R C 0.278 176.564 176.300 -0.023 0.000 1.265 234 R CA -0.625 55.328 56.100 -0.245 0.000 1.081 234 R CB 0.447 30.422 30.300 -0.542 0.000 1.540 234 R HN 0.540 nan 8.270 nan 0.000 0.560 235 E N -0.086 120.199 120.200 0.142 0.000 2.343 235 E HA 0.487 4.835 4.350 -0.002 0.000 0.270 235 E C -1.656 175.113 176.600 0.281 0.000 0.895 235 E CA -0.725 55.796 56.400 0.202 0.000 0.767 235 E CB 2.819 32.602 29.700 0.139 0.000 1.248 235 E HN 0.058 nan 8.360 nan 0.000 0.440 236 V N 1.076 121.126 119.914 0.226 0.000 3.087 236 V HA 0.562 4.681 4.120 -0.002 0.000 0.306 236 V C -1.037 175.202 176.094 0.242 0.000 1.187 236 V CA -0.364 62.040 62.300 0.174 0.000 0.999 236 V CB 2.446 34.303 31.823 0.056 0.000 1.049 236 V HN 0.922 nan 8.190 nan 0.000 0.431 237 T N 2.245 116.920 114.554 0.202 0.000 2.952 237 T HA 0.543 4.892 4.350 -0.002 0.000 0.286 237 T C 0.794 175.640 174.700 0.244 0.000 1.024 237 T CA -0.531 61.702 62.100 0.221 0.000 1.029 237 T CB 1.715 70.647 68.868 0.107 0.000 1.094 237 T HN 0.592 nan 8.240 nan 0.000 0.515 238 R N 0.289 120.870 120.500 0.135 0.000 2.096 238 R HA -0.015 4.324 4.340 -0.002 0.000 0.235 238 R C 2.174 178.535 176.300 0.101 0.000 1.127 238 R CA 1.420 57.578 56.100 0.095 0.000 0.968 238 R CB -0.594 29.666 30.300 -0.067 0.000 0.861 238 R HN 0.738 nan 8.270 nan 0.000 0.440 239 E N 0.054 120.288 120.200 0.057 0.000 2.110 239 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 239 E C 1.872 178.479 176.600 0.011 0.000 0.988 239 E CA 1.197 57.615 56.400 0.030 0.000 0.804 239 E CB -0.029 29.679 29.700 0.013 0.000 0.745 239 E HN 0.401 nan 8.360 nan 0.000 0.458 240 Q N -0.709 119.098 119.800 0.011 0.000 2.083 240 Q HA -0.029 4.310 4.340 -0.002 0.000 0.198 240 Q C 1.869 177.822 176.000 -0.079 0.000 0.969 240 Q CA 0.897 56.665 55.803 -0.059 0.000 0.838 240 Q CB -0.035 28.672 28.738 -0.051 0.000 0.900 240 Q HN 0.253 nan 8.270 nan 0.000 0.436 241 M N 0.749 120.372 119.600 0.038 0.000 2.267 241 M HA -0.180 4.299 4.480 -0.002 0.000 0.263 241 M C 1.936 178.317 176.300 0.135 0.000 1.063 241 M CA 1.356 56.700 55.300 0.073 0.000 1.090 241 M CB -0.709 31.932 32.600 0.069 0.000 1.392 241 M HN 0.101 nan 8.290 nan 0.000 0.422 242 K N 0.558 121.021 120.400 0.104 0.000 2.211 242 K HA -0.195 4.124 4.320 -0.002 0.000 0.204 242 K C 1.895 178.483 176.600 -0.020 0.000 1.047 242 K CA 0.882 57.228 56.287 0.099 0.000 0.935 242 K CB -0.191 32.334 32.500 0.042 0.000 0.728 242 K HN 0.202 nan 8.250 nan 0.000 0.452 243 L N 0.546 121.659 121.223 -0.183 0.000 2.042 243 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 243 L C 1.675 178.321 176.870 -0.373 0.000 1.076 243 L CA 1.794 56.431 54.840 -0.339 0.000 0.749 243 L CB -0.486 41.218 42.059 -0.591 0.000 0.893 243 L HN 0.185 nan 8.230 nan 0.000 0.432 244 F N -1.490 118.354 119.950 -0.177 0.000 2.234 244 F HA -0.148 4.377 4.527 -0.002 0.000 0.299 244 F C 2.235 177.935 175.800 -0.168 0.000 1.087 244 F CA 1.253 59.073 58.000 -0.301 0.000 1.340 244 F CB -0.716 37.947 39.000 -0.562 0.000 1.031 244 F HN -0.062 nan 8.300 nan 0.000 0.500 245 V N -0.297 119.728 119.914 0.185 0.000 2.323 245 V HA -0.246 3.873 4.120 -0.002 0.000 0.244 245 V C 1.917 177.960 176.094 -0.084 0.000 1.041 245 V CA 1.842 64.183 62.300 0.069 0.000 1.025 245 V CB -0.631 31.218 31.823 0.045 0.000 0.656 245 V HN 0.175 nan 8.190 nan 0.000 0.451 246 D N 0.558 120.882 120.400 -0.127 0.000 2.106 246 D HA -0.162 4.477 4.640 -0.002 0.000 0.191 246 D C 2.187 178.140 176.300 -0.579 0.000 0.997 246 D CA 1.578 55.406 54.000 -0.286 0.000 0.834 246 D CB -0.495 40.204 40.800 -0.169 0.000 0.956 246 D HN 0.306 nan 8.370 nan 0.000 0.448 247 V N 0.626 120.328 119.914 -0.353 0.000 2.307 247 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 247 V C 2.490 178.485 176.094 -0.164 0.000 1.045 247 V CA 1.907 64.044 62.300 -0.273 0.000 1.024 247 V CB -0.670 31.135 31.823 -0.030 0.000 0.651 247 V HN 0.235 nan 8.190 nan 0.000 0.449 248 T N 0.084 114.595 114.554 -0.072 0.000 2.643 248 T HA -0.174 4.175 4.350 -0.002 0.000 0.264 248 T C 1.943 176.648 174.700 0.008 0.000 1.045 248 T CA 1.667 63.792 62.100 0.043 0.000 1.155 248 T CB -0.289 68.638 68.868 0.097 0.000 0.863 248 T HN 0.194 nan 8.240 nan 0.000 0.420 249 M N 1.072 120.631 119.600 -0.068 0.000 2.229 249 M HA 0.110 4.589 4.480 -0.002 0.000 0.264 249 M C 2.739 178.959 176.300 -0.135 0.000 1.063 249 M CA 1.104 56.361 55.300 -0.071 0.000 1.114 249 M CB -1.901 30.649 32.600 -0.084 0.000 1.387 249 M HN 0.370 nan 8.290 nan 0.000 0.420 250 G N -0.092 108.513 108.800 -0.326 0.000 2.432 250 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.219 250 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.219 250 G C 1.655 176.481 174.900 -0.123 0.000 1.135 250 G CA 1.103 45.968 45.100 -0.391 0.000 0.767 250 G HN 0.547 nan 8.290 nan 0.000 0.550 251 A N -0.770 121.981 122.820 -0.116 0.000 1.935 251 A HA 0.222 4.540 4.320 -0.002 0.000 0.214 251 A C 0.905 178.212 177.584 -0.462 0.000 1.178 251 A CA 0.488 52.412 52.037 -0.189 0.000 0.640 251 A CB 0.023 18.964 19.000 -0.098 0.000 0.825 251 A HN 0.402 nan 8.150 nan 0.000 0.447 252 H N -2.038 117.042 119.070 0.017 0.000 3.240 252 H HA 0.410 4.965 4.556 -0.002 0.000 0.326 252 H C 0.634 175.967 175.328 0.008 0.000 1.015 252 H CA -0.028 56.032 56.048 0.019 0.000 1.504 252 H CB 1.259 31.038 29.762 0.028 0.000 1.754 252 H HN 0.273 nan 8.280 nan 0.000 0.505 253 A N 2.372 125.241 122.820 0.082 0.000 2.131 253 A HA -0.075 4.244 4.320 -0.002 0.000 0.220 253 A C 2.025 179.644 177.584 0.059 0.000 1.158 253 A CA 1.718 53.783 52.037 0.047 0.000 0.665 253 A CB -0.232 18.784 19.000 0.027 0.000 0.795 253 A HN 0.709 nan 8.150 nan 0.000 0.460 254 G N -1.455 107.397 108.800 0.087 0.000 3.393 254 G HA2 0.470 4.428 3.960 -0.002 0.000 0.255 254 G HA3 0.470 4.428 3.960 -0.002 0.000 0.255 254 G C 0.472 175.413 174.900 0.070 0.000 1.097 254 G CA 0.538 45.678 45.100 0.066 0.000 0.780 254 G HN 0.694 nan 8.290 nan 0.000 0.540 255 A N 0.374 123.252 122.820 0.098 0.000 2.386 255 A HA 0.463 4.782 4.320 -0.002 0.000 0.248 255 A C -0.251 177.391 177.584 0.098 0.000 1.082 255 A CA -0.266 51.827 52.037 0.094 0.000 0.789 255 A CB 0.452 19.537 19.000 0.143 0.000 1.025 255 A HN 0.209 nan 8.150 nan 0.000 0.490 256 D N 1.580 122.054 120.400 0.124 0.000 2.277 256 D HA 0.228 4.867 4.640 -0.002 0.000 0.249 256 D C 1.079 177.465 176.300 0.143 0.000 1.134 256 D CA -0.219 53.858 54.000 0.128 0.000 0.863 256 D CB 1.736 42.643 40.800 0.179 0.000 1.143 256 D HN 0.148 nan 8.370 nan 0.000 0.458 257 V N 2.282 122.266 119.914 0.117 0.000 2.719 257 V HA -0.101 4.018 4.120 -0.002 0.000 0.252 257 V C 0.949 177.226 176.094 0.305 0.000 1.065 257 V CA 0.928 63.324 62.300 0.161 0.000 1.086 257 V CB 0.274 32.077 31.823 -0.032 0.000 0.700 257 V HN 0.353 nan 8.190 nan 0.000 0.467 258 V N 3.162 123.192 119.914 0.193 0.000 2.275 258 V HA 0.293 4.412 4.120 -0.002 0.000 0.272 258 V C 0.144 176.268 176.094 0.050 0.000 1.028 258 V CA -0.618 61.815 62.300 0.221 0.000 0.810 258 V CB 0.875 32.835 31.823 0.229 0.000 1.043 258 V HN 0.681 nan 8.190 nan 0.000 0.453 259 N N 3.912 122.484 118.700 -0.214 0.000 3.209 259 N HA 0.058 4.797 4.740 -0.002 0.000 0.309 259 N C -0.329 174.890 175.510 -0.485 0.000 1.384 259 N CA -0.353 52.211 53.050 -0.809 0.000 1.173 259 N CB 0.066 38.044 38.487 -0.849 0.000 1.460 259 N HN 0.705 nan 8.380 nan 0.000 0.534 260 N N -0.114 118.585 118.700 -0.003 0.000 2.361 260 N HA 0.203 4.942 4.740 -0.002 0.000 0.302 260 N C -0.687 175.096 175.510 0.454 0.000 1.074 260 N CA -0.653 52.526 53.050 0.215 0.000 0.850 260 N CB 2.151 40.725 38.487 0.145 0.000 1.228 260 N HN 0.223 nan 8.380 nan 0.000 0.491 261 R N 2.042 122.755 120.500 0.355 0.000 2.410 261 R HA 0.258 4.597 4.340 -0.002 0.000 0.288 261 R C 0.715 177.054 176.300 0.065 0.000 1.051 261 R CA -0.610 55.599 56.100 0.182 0.000 1.021 261 R CB 0.713 31.104 30.300 0.151 0.000 1.032 261 R HN 0.806 nan 8.270 nan 0.000 0.481 262 M N 3.155 122.760 119.600 0.008 0.000 2.232 262 M HA 0.181 4.660 4.480 -0.002 0.000 0.321 262 M C -0.174 176.101 176.300 -0.042 0.000 1.101 262 M CA -0.124 55.171 55.300 -0.008 0.000 1.181 262 M CB 0.480 33.069 32.600 -0.019 0.000 1.432 262 M HN 0.310 nan 8.290 nan 0.000 0.457 263 I N 2.633 123.176 120.570 -0.046 0.000 2.775 263 I HA -0.044 4.125 4.170 -0.002 0.000 0.290 263 I C 0.547 176.623 176.117 -0.068 0.000 1.203 263 I CA 0.563 61.812 61.300 -0.086 0.000 1.433 263 I CB 0.039 37.990 38.000 -0.082 0.000 1.354 263 I HN 0.754 nan 8.210 nan 0.000 0.579 264 Q N 3.430 123.180 119.800 -0.084 0.000 2.248 264 Q HA 0.254 4.593 4.340 -0.002 0.000 0.263 264 Q C -0.579 175.388 176.000 -0.055 0.000 1.007 264 Q CA -0.841 54.933 55.803 -0.048 0.000 0.877 264 Q CB 1.397 30.117 28.738 -0.030 0.000 1.315 264 Q HN 0.422 nan 8.270 nan 0.000 0.454 265 D N 1.263 121.646 120.400 -0.029 0.000 2.401 265 D HA -0.037 4.602 4.640 -0.002 0.000 0.254 265 D C 0.919 177.195 176.300 -0.041 0.000 1.192 265 D CA -0.101 53.880 54.000 -0.032 0.000 0.885 265 D CB 0.799 41.593 40.800 -0.010 0.000 1.147 265 D HN 0.373 nan 8.370 nan 0.000 0.478 266 L N 4.939 126.121 121.223 -0.068 0.000 2.127 266 L HA 0.035 4.374 4.340 -0.002 0.000 0.211 266 L C 1.475 178.324 176.870 -0.035 0.000 1.089 266 L CA 2.214 57.005 54.840 -0.081 0.000 0.757 266 L CB -0.931 41.061 42.059 -0.112 0.000 0.899 266 L HN 0.799 nan 8.230 nan 0.000 0.434 267 G N -0.305 108.480 108.800 -0.024 0.000 2.547 267 G HA2 -0.427 3.532 3.960 -0.002 0.000 0.271 267 G HA3 -0.427 3.532 3.960 -0.002 0.000 0.271 267 G C 0.218 175.113 174.900 -0.008 0.000 1.209 267 G CA 0.399 45.496 45.100 -0.006 0.000 0.959 267 G HN 0.620 nan 8.290 nan 0.000 0.563 268 D N 0.821 121.225 120.400 0.007 0.000 2.336 268 D HA 0.194 4.833 4.640 -0.002 0.000 0.228 268 D C 1.066 177.373 176.300 0.012 0.000 1.120 268 D CA 0.026 54.030 54.000 0.006 0.000 0.839 268 D CB -0.099 40.711 40.800 0.017 0.000 0.932 268 D HN 0.658 nan 8.370 nan 0.000 0.509 269 R N 0.393 120.900 120.500 0.012 0.000 2.582 269 R HA 0.331 4.670 4.340 -0.002 0.000 0.271 269 R C 0.203 176.474 176.300 -0.048 0.000 1.078 269 R CA -0.356 55.760 56.100 0.027 0.000 1.127 269 R CB 0.812 31.150 30.300 0.064 0.000 1.038 269 R HN 0.061 nan 8.270 nan 0.000 0.500 270 E N 0.825 120.980 120.200 -0.075 0.000 2.249 270 E HA 0.410 4.758 4.350 -0.002 0.000 0.263 270 E C -0.963 175.358 176.600 -0.464 0.000 0.950 270 E CA -0.861 55.342 56.400 -0.328 0.000 0.827 270 E CB 2.217 31.617 29.700 -0.500 0.000 1.220 270 E HN 0.158 nan 8.360 nan 0.000 0.411 271 V N 2.180 121.734 119.914 -0.602 0.000 2.604 271 V HA 0.404 4.523 4.120 -0.002 0.000 0.305 271 V C -1.100 174.619 176.094 -0.626 0.000 1.043 271 V CA -0.796 61.272 62.300 -0.386 0.000 0.888 271 V CB 0.964 32.644 31.823 -0.237 0.000 0.995 271 V HN 0.494 nan 8.190 nan 0.000 0.429 272 Y N 2.417 122.698 120.300 -0.031 0.000 2.446 272 Y HA 0.610 5.159 4.550 -0.001 0.000 0.338 272 Y C 0.409 176.087 175.900 -0.369 0.000 1.055 272 Y CA -1.225 56.739 58.100 -0.227 0.000 1.101 272 Y CB 1.517 39.817 38.460 -0.266 0.000 1.221 272 Y HN 0.579 nan 8.280 nan 0.000 0.460 273 K N 1.440 121.574 120.400 -0.445 0.000 2.183 273 K HA 0.614 4.933 4.320 -0.002 0.000 0.274 273 K C -1.873 174.328 176.600 -0.665 0.000 1.009 273 K CA -0.718 55.208 56.287 -0.601 0.000 0.888 273 K CB 1.055 32.945 32.500 -1.017 0.000 1.078 273 K HN 0.583 nan 8.250 nan 0.000 0.459 274 Y N 0.928 121.041 120.300 -0.311 0.000 2.462 274 Y HA 0.229 4.778 4.550 -0.002 0.000 0.346 274 Y C 0.010 175.818 175.900 -0.153 0.000 0.976 274 Y CA -0.923 56.940 58.100 -0.395 0.000 1.044 274 Y CB 1.916 39.723 38.460 -1.088 0.000 1.230 274 Y HN 0.793 nan 8.280 nan 0.000 0.455 275 N N -0.097 118.653 118.700 0.083 0.000 2.741 275 N HA -0.263 4.476 4.740 -0.002 0.000 0.250 275 N C -0.922 174.606 175.510 0.030 0.000 1.115 275 N CA 0.750 53.837 53.050 0.062 0.000 0.724 275 N CB -1.642 36.877 38.487 0.055 0.000 1.090 275 N HN 0.592 nan 8.380 nan 0.000 0.558 276 Y N 0.000 120.250 120.300 -0.084 0.000 2.660 276 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 276 Y CA 0.000 58.060 58.100 -0.067 0.000 1.940 276 Y CB 0.000 38.404 38.460 -0.093 0.000 1.050 276 Y HN 0.000 nan 8.280 nan 0.000 0.758