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 2bia_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQVFNFNAGP SALPKPALER AQKELLNFND TQMSVMELSH RSQSYEEVHE DATA SEQUENCE QAQNLLRELL QIPNDYQILF LQGGASLQFT MLPMNLLTKG TIGNYVLTGS DATA SEQUENCE WSEKALKEAK LLGETHIAAS TKANSYQSIP DFSEFQLNEN DAYLHITSNN DATA SEQUENCE TIYGTQYQNF PEINHAPLIA DMSSDILSRP LKVNQFGMIY AGAQKNLGPS DATA SEQUENCE GVTVVIVKKD LLXXXVEQVP TMLQYATHIK SDSLYNTPPT FSIYMLRNVL DATA SEQUENCE DWIKDLGGAE AIAKQNEEKA KIIYDTIDES NGFYVGHAEK GSRSLMNVTF DATA SEQUENCE NLRNEELNQQ FLAKAKEQGF VGLNGHRSVG GCRASIYNAV PIDACIALRE DATA SEQUENCE LMIQFKENA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.501 176.600 -0.165 0.000 0.988 2 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 2 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 3 Q N 0.688 120.368 119.800 -0.200 0.000 2.295 3 Q HA 0.626 4.970 4.340 0.008 0.000 0.259 3 Q C -0.604 175.066 176.000 -0.550 0.000 0.976 3 Q CA -0.172 55.399 55.803 -0.388 0.000 0.923 3 Q CB 1.496 30.062 28.738 -0.286 0.000 1.185 3 Q HN 0.364 nan 8.270 nan 0.000 0.410 4 V N 5.143 124.596 119.914 -0.768 0.000 2.760 4 V HA 0.523 4.648 4.120 0.008 0.000 0.309 4 V C -1.236 174.324 176.094 -0.890 0.000 1.077 4 V CA -0.723 61.191 62.300 -0.645 0.000 0.910 4 V CB 1.581 33.217 31.823 -0.313 0.000 1.008 4 V HN 0.633 nan 8.190 nan 0.000 0.424 5 F N 2.901 122.708 119.950 -0.238 0.000 2.445 5 F HA 0.456 4.985 4.527 0.005 0.000 0.348 5 F C 0.354 176.113 175.800 -0.068 0.000 1.125 5 F CA -0.611 57.266 58.000 -0.205 0.000 0.983 5 F CB 1.412 40.263 39.000 -0.249 0.000 1.198 5 F HN 0.410 nan 8.300 nan 0.000 0.436 6 N N 3.697 122.359 118.700 -0.063 0.000 2.602 6 N HA 0.166 4.911 4.740 0.008 0.000 0.238 6 N C -0.500 174.919 175.510 -0.151 0.000 1.084 6 N CA -0.199 52.822 53.050 -0.047 0.000 0.952 6 N CB -0.051 38.391 38.487 -0.075 0.000 1.244 6 N HN 0.440 nan 8.380 nan 0.000 0.512 7 F N 0.788 120.810 119.950 0.121 0.000 2.713 7 F HA 0.289 4.819 4.527 0.006 0.000 0.294 7 F C 0.848 176.679 175.800 0.052 0.000 1.152 7 F CA -0.701 57.346 58.000 0.078 0.000 1.385 7 F CB -0.224 38.841 39.000 0.109 0.000 0.981 7 F HN 0.231 nan 8.300 nan 0.000 0.514 8 N N 0.943 119.747 118.700 0.174 0.000 2.412 8 N HA 0.030 4.775 4.740 0.008 0.000 0.254 8 N C 1.040 176.671 175.510 0.202 0.000 1.232 8 N CA 0.419 53.566 53.050 0.161 0.000 0.880 8 N CB 1.229 39.791 38.487 0.125 0.000 1.076 8 N HN 0.279 nan 8.380 nan 0.000 0.458 9 A N 1.233 124.188 122.820 0.225 0.000 2.275 9 A HA 0.390 4.715 4.320 0.008 0.000 0.212 9 A C 0.764 178.596 177.584 0.414 0.000 1.201 9 A CA 0.670 52.904 52.037 0.329 0.000 0.843 9 A CB -0.224 18.927 19.000 0.252 0.000 0.873 9 A HN 0.740 nan 8.150 nan 0.000 0.492 10 G N 0.271 109.229 108.800 0.263 0.000 2.400 10 G HA2 0.345 4.310 3.960 0.008 0.000 0.199 10 G HA3 0.345 4.310 3.960 0.008 0.000 0.199 10 G C -2.990 171.965 174.900 0.093 0.000 1.383 10 G CA -0.792 44.387 45.100 0.132 0.000 1.117 10 G HN 0.117 nan 8.290 nan 0.000 0.621 11 P HA 0.617 nan 4.420 nan 0.000 0.271 11 P C 0.162 177.505 177.300 0.071 0.000 1.244 11 P CA -0.097 63.022 63.100 0.031 0.000 0.793 11 P CB 0.834 32.544 31.700 0.017 0.000 0.984 12 S N -1.193 114.540 115.700 0.056 0.000 2.720 12 S HA 0.684 5.159 4.470 0.008 0.000 0.287 12 S C -0.878 173.744 174.600 0.036 0.000 1.168 12 S CA -0.669 57.597 58.200 0.109 0.000 0.832 12 S CB 1.198 64.549 63.200 0.251 0.000 1.166 12 S HN 0.628 nan 8.310 nan 0.000 0.493 13 A N 0.745 123.581 122.820 0.026 0.000 2.561 13 A HA 0.468 4.793 4.320 0.008 0.000 0.234 13 A C -0.527 177.002 177.584 -0.091 0.000 1.055 13 A CA 0.382 52.389 52.037 -0.050 0.000 0.756 13 A CB -0.543 18.409 19.000 -0.080 0.000 0.986 13 A HN 0.617 nan 8.150 nan 0.000 0.505 14 L N 2.269 123.402 121.223 -0.151 0.000 2.323 14 L HA 0.468 4.813 4.340 0.008 0.000 0.265 14 L C -2.226 174.421 176.870 -0.372 0.000 1.012 14 L CA -2.277 52.420 54.840 -0.239 0.000 0.820 14 L CB 2.006 43.953 42.059 -0.188 0.000 1.334 14 L HN 0.420 nan 8.230 nan 0.000 0.427 15 P HA 0.098 nan 4.420 nan 0.000 0.267 15 P C -0.086 176.917 177.300 -0.494 0.000 1.209 15 P CA -0.171 62.374 63.100 -0.924 0.000 0.763 15 P CB 0.548 31.169 31.700 -1.798 0.000 0.816 16 K N 4.340 124.548 120.400 -0.320 0.000 2.044 16 K HA -0.155 4.170 4.320 0.008 0.000 0.210 16 K C -0.857 175.670 176.600 -0.123 0.000 1.049 16 K CA 2.004 58.192 56.287 -0.165 0.000 0.927 16 K CB -1.639 30.809 32.500 -0.087 0.000 0.713 16 K HN 0.453 nan 8.250 nan 0.000 0.443 17 P HA -0.149 nan 4.420 nan 0.000 0.216 17 P C 1.075 178.354 177.300 -0.035 0.000 1.150 17 P CA 1.544 64.643 63.100 -0.002 0.000 0.837 17 P CB 0.000 31.785 31.700 0.141 0.000 0.786 18 A N -0.882 121.860 122.820 -0.131 0.000 1.930 18 A HA -0.132 4.192 4.320 0.008 0.000 0.217 18 A C 2.209 179.741 177.584 -0.087 0.000 1.175 18 A CA 1.281 53.245 52.037 -0.121 0.000 0.627 18 A CB -1.556 17.324 19.000 -0.199 0.000 0.815 18 A HN 0.124 nan 8.150 nan 0.000 0.443 19 L N -0.984 120.186 121.223 -0.088 0.000 2.109 19 L HA -0.139 4.206 4.340 0.008 0.000 0.207 19 L C 2.577 179.458 176.870 0.019 0.000 1.086 19 L CA 1.297 56.121 54.840 -0.026 0.000 0.760 19 L CB -0.386 41.644 42.059 -0.048 0.000 0.910 19 L HN 0.462 nan 8.230 nan 0.000 0.437 20 E N -0.323 119.878 120.200 0.001 0.000 2.110 20 E HA -0.266 4.089 4.350 0.008 0.000 0.193 20 E C 2.221 178.855 176.600 0.057 0.000 0.988 20 E CA 0.924 57.339 56.400 0.026 0.000 0.804 20 E CB -0.037 29.672 29.700 0.015 0.000 0.745 20 E HN 0.293 nan 8.360 nan 0.000 0.458 21 R N 0.739 121.274 120.500 0.059 0.000 2.081 21 R HA -0.140 4.205 4.340 0.008 0.000 0.235 21 R C 2.243 178.647 176.300 0.173 0.000 1.131 21 R CA 1.330 57.488 56.100 0.097 0.000 0.960 21 R CB -0.209 30.135 30.300 0.073 0.000 0.856 21 R HN 0.136 nan 8.270 nan 0.000 0.436 22 A N 0.848 123.780 122.820 0.187 0.000 1.908 22 A HA -0.261 4.064 4.320 0.008 0.000 0.218 22 A C 2.122 179.855 177.584 0.249 0.000 1.181 22 A CA 1.651 53.888 52.037 0.332 0.000 0.627 22 A CB -0.696 18.511 19.000 0.345 0.000 0.818 22 A HN 0.602 nan 8.150 nan 0.000 0.445 23 Q N -0.338 119.556 119.800 0.157 0.000 2.050 23 Q HA -0.251 4.094 4.340 0.008 0.000 0.202 23 Q C 2.167 178.225 176.000 0.096 0.000 0.980 23 Q CA 2.141 58.008 55.803 0.107 0.000 0.840 23 Q CB -0.179 28.598 28.738 0.066 0.000 0.898 23 Q HN 0.681 nan 8.270 nan 0.000 0.424 24 K N 0.407 120.866 120.400 0.098 0.000 2.063 24 K HA -0.182 4.143 4.320 0.008 0.000 0.208 24 K C 1.217 177.874 176.600 0.094 0.000 1.048 24 K CA 1.773 58.108 56.287 0.081 0.000 0.928 24 K CB 0.025 32.569 32.500 0.075 0.000 0.713 24 K HN 0.401 nan 8.250 nan 0.000 0.442 25 E N 0.365 120.651 120.200 0.142 0.000 2.496 25 E HA -0.013 4.342 4.350 0.008 0.000 0.200 25 E C 1.372 178.060 176.600 0.145 0.000 1.016 25 E CA -0.164 56.326 56.400 0.151 0.000 0.962 25 E CB 0.167 29.996 29.700 0.215 0.000 1.071 25 E HN 0.150 nan 8.360 nan 0.000 0.457 26 L N 0.649 121.941 121.223 0.114 0.000 2.131 26 L HA -0.090 4.255 4.340 0.008 0.000 0.210 26 L C 1.879 178.770 176.870 0.036 0.000 1.092 26 L CA 1.590 56.475 54.840 0.075 0.000 0.759 26 L CB -0.028 42.060 42.059 0.048 0.000 0.903 26 L HN 0.309 nan 8.230 nan 0.000 0.435 27 L N -1.622 119.625 121.223 0.040 0.000 2.513 27 L HA 0.157 4.501 4.340 0.008 0.000 0.222 27 L C 0.301 177.198 176.870 0.045 0.000 1.096 27 L CA 0.090 54.946 54.840 0.026 0.000 0.857 27 L CB -0.130 41.938 42.059 0.015 0.000 1.026 27 L HN 0.266 nan 8.230 nan 0.000 0.469 28 N N 0.211 118.953 118.700 0.069 0.000 2.675 28 N HA 0.120 4.865 4.740 0.008 0.000 0.254 28 N C -1.392 174.181 175.510 0.104 0.000 1.224 28 N CA -0.469 52.623 53.050 0.071 0.000 0.777 28 N CB 0.605 39.113 38.487 0.035 0.000 1.256 28 N HN -0.046 nan 8.380 nan 0.000 0.531 29 F N 3.539 123.485 119.950 -0.007 0.000 2.438 29 F HA 0.358 4.890 4.527 0.007 0.000 0.356 29 F C 1.123 176.934 175.800 0.019 0.000 1.099 29 F CA -0.109 57.889 58.000 -0.003 0.000 1.185 29 F CB 0.465 39.436 39.000 -0.049 0.000 1.115 29 F HN 0.546 nan 8.300 nan 0.000 0.526 30 N N 4.495 122.705 118.700 -0.816 0.000 2.727 30 N HA -0.266 4.479 4.740 0.008 0.000 0.249 30 N C -0.185 175.155 175.510 -0.283 0.000 1.048 30 N CA 1.387 54.025 53.050 -0.687 0.000 0.714 30 N CB -1.160 36.680 38.487 -1.077 0.000 0.959 30 N HN 0.864 nan 8.380 nan 0.000 0.544 31 D N -3.441 116.863 120.400 -0.159 0.000 2.983 31 D HA -0.229 4.415 4.640 0.008 0.000 0.225 31 D C 1.009 177.286 176.300 -0.038 0.000 1.174 31 D CA 1.551 55.507 54.000 -0.073 0.000 0.831 31 D CB -1.667 39.093 40.800 -0.066 0.000 1.104 31 D HN 0.766 nan 8.370 nan 0.000 0.421 32 T N -3.535 111.007 114.554 -0.019 0.000 3.081 32 T HA -0.061 4.293 4.350 0.008 0.000 0.255 32 T C 1.114 175.835 174.700 0.035 0.000 1.113 32 T CA 0.784 62.901 62.100 0.027 0.000 1.082 32 T CB 0.456 69.377 68.868 0.088 0.000 0.939 32 T HN 0.117 nan 8.240 nan 0.000 0.506 33 Q N -0.403 119.416 119.800 0.032 0.000 2.465 33 Q HA -0.121 4.224 4.340 0.008 0.000 0.248 33 Q C -0.324 175.699 176.000 0.038 0.000 0.819 33 Q CA 1.015 56.835 55.803 0.029 0.000 1.219 33 Q CB -2.342 26.406 28.738 0.017 0.000 1.472 33 Q HN 0.669 nan 8.270 nan 0.000 0.630 34 M N -0.652 118.986 119.600 0.063 0.000 2.644 34 M HA 0.444 4.929 4.480 0.008 0.000 0.304 34 M C 0.335 176.684 176.300 0.082 0.000 1.215 34 M CA -0.589 54.746 55.300 0.059 0.000 0.871 34 M CB 2.244 34.879 32.600 0.059 0.000 1.740 34 M HN 0.018 nan 8.290 nan 0.000 0.464 35 S N 0.240 115.960 115.700 0.032 0.000 2.579 35 S HA 0.115 4.590 4.470 0.008 0.000 0.275 35 S C 0.980 175.561 174.600 -0.032 0.000 1.345 35 S CA -0.474 57.728 58.200 0.005 0.000 1.031 35 S CB 1.060 64.230 63.200 -0.051 0.000 0.892 35 S HN 0.615 nan 8.310 nan 0.000 0.529 36 V N 5.420 125.230 119.914 -0.173 0.000 2.469 36 V HA -0.173 3.952 4.120 0.008 0.000 0.251 36 V C 2.073 178.060 176.094 -0.179 0.000 1.064 36 V CA 2.269 64.325 62.300 -0.407 0.000 1.066 36 V CB -0.542 30.662 31.823 -1.033 0.000 0.667 36 V HN 0.949 nan 8.190 nan 0.000 0.461 37 M N -0.960 118.577 119.600 -0.104 0.000 2.549 37 M HA -0.117 4.368 4.480 0.008 0.000 0.260 37 M C 1.510 177.763 176.300 -0.079 0.000 1.076 37 M CA 1.485 56.736 55.300 -0.082 0.000 1.090 37 M CB -0.150 32.364 32.600 -0.142 0.000 1.418 37 M HN 0.412 nan 8.290 nan 0.000 0.486 38 E N -0.121 120.044 120.200 -0.059 0.000 2.498 38 E HA 0.225 4.579 4.350 0.008 0.000 0.203 38 E C -0.235 176.356 176.600 -0.015 0.000 1.013 38 E CA -0.191 56.187 56.400 -0.036 0.000 0.927 38 E CB 0.527 30.214 29.700 -0.021 0.000 1.012 38 E HN 0.415 nan 8.360 nan 0.000 0.482 39 L N 1.077 122.290 121.223 -0.016 0.000 2.375 39 L HA 0.215 4.559 4.340 0.008 0.000 0.271 39 L C 0.646 177.517 176.870 0.001 0.000 1.107 39 L CA -0.603 54.249 54.840 0.020 0.000 0.806 39 L CB 1.288 43.389 42.059 0.070 0.000 1.146 39 L HN -0.063 nan 8.230 nan 0.000 0.447 40 S N 0.890 116.606 115.700 0.026 0.000 2.549 40 S HA -0.026 4.449 4.470 0.008 0.000 0.286 40 S C 1.337 175.954 174.600 0.028 0.000 1.314 40 S CA -0.535 57.682 58.200 0.029 0.000 1.062 40 S CB 0.340 63.534 63.200 -0.010 0.000 0.865 40 S HN 0.758 nan 8.310 nan 0.000 0.498 41 H N 5.092 124.084 119.070 -0.131 0.000 2.559 41 H HA 0.144 4.704 4.556 0.008 0.000 0.273 41 H C 0.976 176.346 175.328 0.070 0.000 1.000 41 H CA 0.522 56.479 56.048 -0.151 0.000 1.195 41 H CB -0.129 29.470 29.762 -0.272 0.000 1.368 41 H HN 0.620 nan 8.280 nan 0.000 0.592 42 R N 1.534 121.812 120.500 -0.370 0.000 2.362 42 R HA 0.102 4.447 4.340 0.008 0.000 0.227 42 R C 0.583 176.846 176.300 -0.061 0.000 0.905 42 R CA 0.378 56.333 56.100 -0.243 0.000 1.067 42 R CB 0.439 30.537 30.300 -0.336 0.000 1.078 42 R HN 0.334 nan 8.270 nan 0.000 0.516 43 S N -0.006 115.702 115.700 0.014 0.000 2.585 43 S HA 0.024 4.499 4.470 0.008 0.000 0.273 43 S C 1.099 175.752 174.600 0.088 0.000 1.339 43 S CA -0.540 57.694 58.200 0.057 0.000 1.028 43 S CB 2.054 65.307 63.200 0.089 0.000 0.906 43 S HN 0.154 nan 8.310 nan 0.000 0.528 44 Q N 1.143 120.984 119.800 0.069 0.000 2.167 44 Q HA -0.101 4.244 4.340 0.008 0.000 0.202 44 Q C 2.002 178.063 176.000 0.102 0.000 0.970 44 Q CA 1.562 57.406 55.803 0.068 0.000 0.855 44 Q CB -0.341 28.427 28.738 0.049 0.000 0.911 44 Q HN 0.919 nan 8.270 nan 0.000 0.438 45 S N 0.143 115.928 115.700 0.141 0.000 2.359 45 S HA -0.198 4.276 4.470 0.008 0.000 0.224 45 S C 1.566 176.320 174.600 0.257 0.000 1.035 45 S CA 1.424 59.759 58.200 0.224 0.000 1.018 45 S CB -0.571 62.788 63.200 0.265 0.000 0.876 45 S HN 0.528 nan 8.310 nan 0.000 0.448 46 Y N 2.161 122.533 120.300 0.121 0.000 2.220 46 Y HA -0.023 4.531 4.550 0.007 0.000 0.291 46 Y C 2.160 178.136 175.900 0.127 0.000 1.129 46 Y CA 1.331 59.485 58.100 0.090 0.000 1.161 46 Y CB -0.411 38.081 38.460 0.053 0.000 0.997 46 Y HN 0.247 nan 8.280 nan 0.000 0.522 47 E N 0.001 120.179 120.200 -0.037 0.000 2.153 47 E HA -0.231 4.124 4.350 0.008 0.000 0.194 47 E C 1.931 178.490 176.600 -0.068 0.000 0.988 47 E CA 1.443 57.792 56.400 -0.084 0.000 0.811 47 E CB -0.069 29.643 29.700 0.021 0.000 0.746 47 E HN 0.634 nan 8.360 nan 0.000 0.466 48 E N -0.047 120.144 120.200 -0.015 0.000 2.150 48 E HA -0.138 4.217 4.350 0.008 0.000 0.193 48 E C 2.058 178.663 176.600 0.009 0.000 0.985 48 E CA 0.743 57.157 56.400 0.024 0.000 0.814 48 E CB 0.205 29.948 29.700 0.071 0.000 0.752 48 E HN 0.045 nan 8.360 nan 0.000 0.466 49 V N 0.353 120.239 119.914 -0.046 0.000 2.307 49 V HA -0.262 3.863 4.120 0.008 0.000 0.245 49 V C 2.124 178.156 176.094 -0.103 0.000 1.045 49 V CA 2.152 64.427 62.300 -0.042 0.000 1.024 49 V CB -0.525 31.270 31.823 -0.047 0.000 0.651 49 V HN 0.331 nan 8.190 nan 0.000 0.449 50 H N 0.806 119.628 119.070 -0.413 0.000 2.290 50 H HA -0.245 4.316 4.556 0.008 0.000 0.298 50 H C 2.347 177.703 175.328 0.047 0.000 1.087 50 H CA 2.436 58.364 56.048 -0.200 0.000 1.291 50 H CB -0.005 29.569 29.762 -0.313 0.000 1.369 50 H HN 0.646 nan 8.280 nan 0.000 0.492 51 E N -0.342 119.908 120.200 0.082 0.000 2.107 51 E HA -0.205 4.149 4.350 0.008 0.000 0.191 51 E C 2.360 178.981 176.600 0.035 0.000 0.982 51 E CA 1.009 57.443 56.400 0.058 0.000 0.809 51 E CB -0.186 29.550 29.700 0.061 0.000 0.756 51 E HN 0.620 nan 8.360 nan 0.000 0.459 52 Q N 0.037 119.855 119.800 0.030 0.000 2.124 52 Q HA -0.178 4.166 4.340 0.008 0.000 0.202 52 Q C 2.138 178.154 176.000 0.028 0.000 0.977 52 Q CA 1.497 57.315 55.803 0.026 0.000 0.850 52 Q CB -0.196 28.560 28.738 0.030 0.000 0.901 52 Q HN 0.457 nan 8.270 nan 0.000 0.429 53 A N 0.551 123.392 122.820 0.035 0.000 1.902 53 A HA -0.240 4.085 4.320 0.008 0.000 0.217 53 A C 1.914 179.607 177.584 0.182 0.000 1.181 53 A CA 1.548 53.621 52.037 0.059 0.000 0.623 53 A CB -0.478 18.494 19.000 -0.047 0.000 0.818 53 A HN 0.475 nan 8.150 nan 0.000 0.443 54 Q N -0.366 119.541 119.800 0.179 0.000 2.084 54 Q HA -0.167 4.178 4.340 0.008 0.000 0.202 54 Q C 1.897 177.907 176.000 0.018 0.000 0.978 54 Q CA 1.465 57.295 55.803 0.045 0.000 0.844 54 Q CB -0.230 28.437 28.738 -0.118 0.000 0.898 54 Q HN 0.620 nan 8.270 nan 0.000 0.426 55 N N 0.647 119.357 118.700 0.017 0.000 2.104 55 N HA -0.139 4.605 4.740 0.008 0.000 0.190 55 N C 1.753 177.268 175.510 0.009 0.000 1.024 55 N CA 1.058 54.113 53.050 0.009 0.000 0.853 55 N CB -0.248 38.246 38.487 0.012 0.000 1.008 55 N HN 0.203 nan 8.380 nan 0.000 0.424 56 L N 0.252 121.485 121.223 0.016 0.000 2.093 56 L HA -0.078 4.267 4.340 0.008 0.000 0.208 56 L C 2.179 179.054 176.870 0.008 0.000 1.085 56 L CA 0.643 55.488 54.840 0.009 0.000 0.755 56 L CB -0.344 41.718 42.059 0.006 0.000 0.904 56 L HN 0.112 nan 8.230 nan 0.000 0.435 57 L N -0.596 120.641 121.223 0.022 0.000 2.046 57 L HA -0.216 4.129 4.340 0.008 0.000 0.208 57 L C 2.826 179.688 176.870 -0.013 0.000 1.077 57 L CA 1.197 56.044 54.840 0.012 0.000 0.747 57 L CB -0.386 41.696 42.059 0.038 0.000 0.896 57 L HN 0.203 nan 8.230 nan 0.000 0.432 58 R N 0.092 120.584 120.500 -0.014 0.000 2.083 58 R HA -0.241 4.103 4.340 0.008 0.000 0.237 58 R C 2.267 178.553 176.300 -0.023 0.000 1.137 58 R CA 1.989 58.075 56.100 -0.024 0.000 0.951 58 R CB -0.165 30.125 30.300 -0.017 0.000 0.851 58 R HN 0.399 nan 8.270 nan 0.000 0.434 59 E N 0.246 120.437 120.200 -0.014 0.000 2.028 59 E HA -0.197 4.158 4.350 0.008 0.000 0.191 59 E C 2.036 178.625 176.600 -0.018 0.000 0.988 59 E CA 1.294 57.686 56.400 -0.014 0.000 0.799 59 E CB -0.076 29.618 29.700 -0.010 0.000 0.755 59 E HN 0.395 nan 8.360 nan 0.000 0.447 60 L N 0.368 121.581 121.223 -0.018 0.000 2.093 60 L HA -0.106 4.239 4.340 0.008 0.000 0.208 60 L C 2.227 179.083 176.870 -0.024 0.000 1.085 60 L CA 0.677 55.505 54.840 -0.020 0.000 0.755 60 L CB -0.040 42.010 42.059 -0.015 0.000 0.904 60 L HN 0.233 nan 8.230 nan 0.000 0.435 61 L N -1.074 120.129 121.223 -0.033 0.000 2.607 61 L HA 0.091 4.436 4.340 0.008 0.000 0.228 61 L C 0.367 177.205 176.870 -0.054 0.000 1.123 61 L CA -0.027 54.785 54.840 -0.047 0.000 0.890 61 L CB -0.011 42.004 42.059 -0.072 0.000 1.103 61 L HN 0.256 nan 8.230 nan 0.000 0.468 62 Q N 1.116 120.891 119.800 -0.042 0.000 2.443 62 Q HA -0.193 4.152 4.340 0.008 0.000 0.337 62 Q C -0.331 175.629 176.000 -0.066 0.000 1.401 62 Q CA 0.378 56.157 55.803 -0.040 0.000 0.943 62 Q CB -1.224 27.498 28.738 -0.027 0.000 1.177 62 Q HN 0.475 nan 8.270 nan 0.000 0.394 63 I N 1.500 122.023 120.570 -0.078 0.000 2.452 63 I HA 0.162 4.337 4.170 0.008 0.000 0.287 63 I C -1.614 174.475 176.117 -0.046 0.000 1.079 63 I CA -1.920 59.307 61.300 -0.122 0.000 1.387 63 I CB 0.304 38.239 38.000 -0.108 0.000 1.404 63 I HN 0.027 nan 8.210 nan 0.000 0.522 64 P HA 0.067 nan 4.420 nan 0.000 0.269 64 P C 0.267 177.655 177.300 0.148 0.000 1.217 64 P CA -0.221 62.934 63.100 0.092 0.000 0.783 64 P CB 0.489 32.299 31.700 0.183 0.000 0.898 65 N N 1.150 119.909 118.700 0.097 0.000 2.289 65 N HA -0.141 4.603 4.740 0.008 0.000 0.184 65 N C 0.726 176.278 175.510 0.069 0.000 1.016 65 N CA 1.252 54.343 53.050 0.069 0.000 0.872 65 N CB -0.563 37.947 38.487 0.038 0.000 0.973 65 N HN 0.565 nan 8.380 nan 0.000 0.433 66 D N -1.226 119.225 120.400 0.085 0.000 2.328 66 D HA -0.077 4.568 4.640 0.008 0.000 0.226 66 D C -0.300 175.911 176.300 -0.150 0.000 1.066 66 D CA -0.015 53.966 54.000 -0.031 0.000 0.861 66 D CB -0.631 40.122 40.800 -0.078 0.000 0.912 66 D HN 0.161 nan 8.370 nan 0.000 0.521 67 Y N 0.537 120.818 120.300 -0.031 0.000 2.387 67 Y HA 0.416 4.971 4.550 0.008 0.000 0.336 67 Y C 0.587 176.455 175.900 -0.054 0.000 1.067 67 Y CA -1.057 57.017 58.100 -0.044 0.000 1.114 67 Y CB 1.477 39.910 38.460 -0.045 0.000 1.208 67 Y HN -0.177 nan 8.280 nan 0.000 0.458 68 Q N 2.241 122.075 119.800 0.055 0.000 2.301 68 Q HA 0.675 5.019 4.340 0.008 0.000 0.267 68 Q C -1.639 174.342 176.000 -0.033 0.000 1.035 68 Q CA -0.724 55.079 55.803 -0.000 0.000 0.856 68 Q CB 1.295 30.019 28.738 -0.023 0.000 1.337 68 Q HN 0.716 nan 8.270 nan 0.000 0.450 69 I N 4.200 124.704 120.570 -0.110 0.000 2.339 69 I HA 0.311 4.486 4.170 0.008 0.000 0.290 69 I C -0.824 175.069 176.117 -0.373 0.000 0.994 69 I CA -0.403 60.766 61.300 -0.217 0.000 1.191 69 I CB 1.011 38.855 38.000 -0.259 0.000 1.343 69 I HN 0.448 nan 8.210 nan 0.000 0.458 70 L N 6.139 127.182 121.223 -0.299 0.000 2.334 70 L HA 0.581 4.926 4.340 0.008 0.000 0.273 70 L C -0.970 175.747 176.870 -0.255 0.000 1.013 70 L CA -0.571 54.112 54.840 -0.261 0.000 0.816 70 L CB 1.538 43.574 42.059 -0.039 0.000 1.278 70 L HN 0.435 nan 8.230 nan 0.000 0.431 71 F N 3.431 123.387 119.950 0.010 0.000 2.403 71 F HA 0.553 5.085 4.527 0.008 0.000 0.355 71 F C -0.101 175.692 175.800 -0.011 0.000 1.119 71 F CA -0.711 57.286 58.000 -0.004 0.000 1.007 71 F CB 1.281 40.285 39.000 0.006 0.000 1.194 71 F HN 0.154 nan 8.300 nan 0.000 0.443 72 L N 2.665 123.960 121.223 0.119 0.000 2.303 72 L HA 0.533 4.878 4.340 0.008 0.000 0.266 72 L C -0.404 176.459 176.870 -0.012 0.000 1.011 72 L CA -1.116 53.702 54.840 -0.037 0.000 0.818 72 L CB 2.083 44.051 42.059 -0.152 0.000 1.326 72 L HN 0.537 nan 8.230 nan 0.000 0.435 73 Q N -0.442 119.333 119.800 -0.042 0.000 2.195 73 Q HA 0.534 4.879 4.340 0.008 0.000 0.250 73 Q C 0.529 176.495 176.000 -0.056 0.000 0.988 73 Q CA 0.094 55.877 55.803 -0.033 0.000 0.911 73 Q CB 1.668 30.395 28.738 -0.018 0.000 1.258 73 Q HN 0.905 nan 8.270 nan 0.000 0.475 74 G N -0.614 108.154 108.800 -0.053 0.000 2.213 74 G HA2 -0.073 3.892 3.960 0.008 0.000 0.226 74 G HA3 -0.073 3.892 3.960 0.008 0.000 0.226 74 G C 0.431 175.276 174.900 -0.092 0.000 0.992 74 G CA -0.120 44.940 45.100 -0.066 0.000 0.632 74 G HN 1.316 nan 8.290 nan 0.000 0.511 75 G N -0.861 107.882 108.800 -0.094 0.000 2.795 75 G HA2 0.329 4.293 3.960 0.008 0.000 0.664 75 G HA3 0.329 4.293 3.960 0.008 0.000 0.664 75 G C 1.118 175.913 174.900 -0.175 0.000 1.381 75 G CA 0.996 46.022 45.100 -0.124 0.000 0.853 75 G HN 1.881 nan 8.290 nan 0.000 0.545 76 A N -0.324 122.372 122.820 -0.208 0.000 2.024 76 A HA 0.133 4.457 4.320 0.008 0.000 0.220 76 A C 2.772 179.955 177.584 -0.669 0.000 1.164 76 A CA 2.879 54.772 52.037 -0.241 0.000 0.643 76 A CB -0.635 18.265 19.000 -0.168 0.000 0.806 76 A HN 1.595 nan 8.150 nan 0.000 0.451 77 S N -0.662 114.648 115.700 -0.651 0.000 2.383 77 S HA -0.151 4.324 4.470 0.008 0.000 0.229 77 S C 1.789 176.134 174.600 -0.425 0.000 1.030 77 S CA 1.469 59.222 58.200 -0.746 0.000 1.002 77 S CB -0.355 62.704 63.200 -0.236 0.000 0.829 77 S HN 0.518 nan 8.310 nan 0.000 0.467 78 L N 1.746 122.811 121.223 -0.263 0.000 2.201 78 L HA -0.013 4.332 4.340 0.008 0.000 0.212 78 L C 2.141 178.908 176.870 -0.172 0.000 1.105 78 L CA 1.524 56.271 54.840 -0.156 0.000 0.775 78 L CB -0.564 41.422 42.059 -0.122 0.000 0.913 78 L HN 0.120 nan 8.230 nan 0.000 0.440 79 Q N -0.685 118.945 119.800 -0.284 0.000 2.170 79 Q HA -0.155 4.190 4.340 0.008 0.000 0.203 79 Q C 2.270 178.171 176.000 -0.165 0.000 0.976 79 Q CA 1.657 57.247 55.803 -0.355 0.000 0.858 79 Q CB -0.499 27.750 28.738 -0.815 0.000 0.907 79 Q HN 0.615 nan 8.270 nan 0.000 0.433 80 F N -0.257 119.622 119.950 -0.117 0.000 2.202 80 F HA -0.234 4.298 4.527 0.008 0.000 0.301 80 F C 2.444 178.239 175.800 -0.009 0.000 1.082 80 F CA 1.111 59.108 58.000 -0.004 0.000 1.313 80 F CB 0.011 39.056 39.000 0.076 0.000 1.024 80 F HN 0.137 nan 8.300 nan 0.000 0.495 81 T N -0.882 113.762 114.554 0.151 0.000 3.034 81 T HA 0.009 4.363 4.350 0.008 0.000 0.248 81 T C 1.779 176.497 174.700 0.030 0.000 1.040 81 T CA 0.080 62.233 62.100 0.088 0.000 1.107 81 T CB -0.002 68.906 68.868 0.067 0.000 0.932 81 T HN 0.136 nan 8.240 nan 0.000 0.474 82 M N 0.629 120.209 119.600 -0.033 0.000 2.117 82 M HA -0.001 4.483 4.480 0.008 0.000 0.262 82 M C 1.980 178.277 176.300 -0.004 0.000 1.065 82 M CA 1.381 56.615 55.300 -0.111 0.000 1.114 82 M CB -0.168 32.281 32.600 -0.252 0.000 1.361 82 M HN 0.351 nan 8.290 nan 0.000 0.408 83 L N 1.347 122.612 121.223 0.070 0.000 1.970 83 L HA -0.086 4.259 4.340 0.008 0.000 0.212 83 L C -0.988 175.938 176.870 0.094 0.000 1.071 83 L CA 2.215 57.117 54.840 0.102 0.000 0.751 83 L CB -1.910 40.101 42.059 -0.079 0.000 0.889 83 L HN 0.118 nan 8.230 nan 0.000 0.432 84 P HA -0.180 nan 4.420 nan 0.000 0.220 84 P C 1.976 179.374 177.300 0.164 0.000 1.148 84 P CA 1.733 64.983 63.100 0.249 0.000 0.803 84 P CB -0.217 31.647 31.700 0.272 0.000 0.782 85 M N -0.811 118.848 119.600 0.098 0.000 2.149 85 M HA -0.137 4.348 4.480 0.008 0.000 0.261 85 M C 1.902 178.238 176.300 0.060 0.000 1.064 85 M CA 1.615 56.948 55.300 0.055 0.000 1.102 85 M CB -0.542 32.058 32.600 -0.000 0.000 1.369 85 M HN 0.016 nan 8.290 nan 0.000 0.408 86 N N -0.532 118.224 118.700 0.093 0.000 2.402 86 N HA 0.068 4.813 4.740 0.008 0.000 0.174 86 N C 1.482 177.075 175.510 0.139 0.000 1.027 86 N CA 0.963 54.087 53.050 0.124 0.000 0.891 86 N CB 0.529 39.168 38.487 0.254 0.000 1.016 86 N HN 0.343 nan 8.380 nan 0.000 0.439 87 L N 0.367 121.694 121.223 0.173 0.000 2.672 87 L HA 0.215 4.559 4.340 0.008 0.000 0.236 87 L C 0.040 177.038 176.870 0.214 0.000 1.092 87 L CA -0.041 54.914 54.840 0.191 0.000 0.887 87 L CB 0.615 42.813 42.059 0.232 0.000 1.168 87 L HN 0.010 nan 8.230 nan 0.000 0.502 88 L N 2.130 123.490 121.223 0.229 0.000 2.422 88 L HA 0.209 4.554 4.340 0.008 0.000 0.256 88 L C 0.703 177.631 176.870 0.096 0.000 1.202 88 L CA -0.013 54.932 54.840 0.175 0.000 1.119 88 L CB -0.222 41.973 42.059 0.226 0.000 1.383 88 L HN 0.060 nan 8.230 nan 0.000 0.411 89 T N 0.058 114.653 114.554 0.069 0.000 2.816 89 T HA 0.308 4.662 4.350 0.008 0.000 0.282 89 T C 0.275 174.993 174.700 0.030 0.000 0.993 89 T CA -0.810 61.318 62.100 0.045 0.000 0.994 89 T CB 0.839 69.729 68.868 0.037 0.000 1.025 89 T HN 0.502 nan 8.240 nan 0.000 0.529 90 K N -0.063 120.351 120.400 0.023 0.000 2.414 90 K HA 0.391 4.715 4.320 0.008 0.000 0.272 90 K C 1.419 178.025 176.600 0.010 0.000 0.993 90 K CA 0.967 57.264 56.287 0.017 0.000 0.964 90 K CB -0.494 32.015 32.500 0.015 0.000 0.925 90 K HN 1.166 nan 8.250 nan 0.000 0.487 91 G N 1.807 110.611 108.800 0.007 0.000 2.162 91 G HA2 -0.290 3.674 3.960 0.008 0.000 0.260 91 G HA3 -0.290 3.674 3.960 0.008 0.000 0.260 91 G C 0.123 175.019 174.900 -0.007 0.000 0.976 91 G CA 0.839 45.940 45.100 0.001 0.000 0.655 91 G HN 1.036 nan 8.290 nan 0.000 0.533 92 T N -1.846 112.703 114.554 -0.008 0.000 2.927 92 T HA 0.809 5.163 4.350 0.008 0.000 0.286 92 T C -0.188 174.487 174.700 -0.042 0.000 1.040 92 T CA -0.909 61.174 62.100 -0.028 0.000 1.010 92 T CB 2.661 71.512 68.868 -0.029 0.000 1.177 92 T HN 0.581 nan 8.240 nan 0.000 0.546 93 I N 0.433 120.951 120.570 -0.087 0.000 2.498 93 I HA 0.528 4.702 4.170 0.008 0.000 0.290 93 I C 0.542 176.514 176.117 -0.242 0.000 1.032 93 I CA -1.180 60.064 61.300 -0.094 0.000 1.073 93 I CB 2.165 40.122 38.000 -0.072 0.000 1.251 93 I HN 0.966 nan 8.210 nan 0.000 0.426 94 G N 3.794 112.474 108.800 -0.200 0.000 2.391 94 G HA2 0.203 4.168 3.960 0.008 0.000 0.305 94 G HA3 0.203 4.168 3.960 0.008 0.000 0.305 94 G C -0.541 174.318 174.900 -0.069 0.000 1.072 94 G CA -0.228 44.590 45.100 -0.471 0.000 1.016 94 G HN 0.513 nan 8.290 nan 0.000 0.418 95 N N 1.467 120.001 118.700 -0.276 0.000 2.419 95 N HA 0.422 5.167 4.740 0.008 0.000 0.277 95 N C -1.417 174.050 175.510 -0.072 0.000 1.006 95 N CA -0.492 52.580 53.050 0.036 0.000 0.923 95 N CB 0.950 39.470 38.487 0.055 0.000 1.140 95 N HN 0.368 nan 8.380 nan 0.000 0.488 96 Y N 1.041 121.394 120.300 0.088 0.000 2.393 96 Y HA 0.423 4.978 4.550 0.008 0.000 0.341 96 Y C 0.001 175.913 175.900 0.020 0.000 0.988 96 Y CA -0.853 57.311 58.100 0.107 0.000 1.078 96 Y CB 1.673 40.173 38.460 0.067 0.000 1.203 96 Y HN 0.109 nan 8.280 nan 0.000 0.453 97 V N 5.408 125.400 119.914 0.129 0.000 2.333 97 V HA 0.272 4.396 4.120 0.008 0.000 0.274 97 V C -0.236 175.966 176.094 0.180 0.000 1.028 97 V CA -0.770 61.555 62.300 0.041 0.000 0.851 97 V CB 0.737 32.512 31.823 -0.079 0.000 1.000 97 V HN 0.559 nan 8.190 nan 0.000 0.456 98 L N 5.615 126.935 121.223 0.162 0.000 2.283 98 L HA 0.381 4.726 4.340 0.008 0.000 0.287 98 L C 1.007 177.997 176.870 0.200 0.000 1.073 98 L CA -0.024 54.923 54.840 0.177 0.000 0.822 98 L CB 1.043 43.231 42.059 0.215 0.000 1.186 98 L HN 0.831 nan 8.230 nan 0.000 0.436 99 T N -1.677 112.890 114.554 0.022 0.000 3.145 99 T HA 0.533 4.887 4.350 0.008 0.000 0.281 99 T C 0.435 174.779 174.700 -0.594 0.000 1.003 99 T CA 0.037 62.111 62.100 -0.042 0.000 0.901 99 T CB 0.816 69.779 68.868 0.159 0.000 1.112 99 T HN 0.735 nan 8.240 nan 0.000 0.535 100 G N 0.785 108.859 108.800 -1.211 0.000 2.321 100 G HA2 0.374 4.339 3.960 0.008 0.000 0.296 100 G HA3 0.374 4.339 3.960 0.008 0.000 0.296 100 G C 0.408 174.887 174.900 -0.702 0.000 1.287 100 G CA 0.113 44.438 45.100 -1.291 0.000 0.846 100 G HN 0.177 nan 8.290 nan 0.000 0.508 101 S N -1.366 114.201 115.700 -0.222 0.000 2.406 101 S HA -0.035 4.440 4.470 0.008 0.000 0.228 101 S C 1.752 176.220 174.600 -0.221 0.000 1.020 101 S CA 1.853 59.950 58.200 -0.173 0.000 0.965 101 S CB -0.355 62.747 63.200 -0.162 0.000 0.798 101 S HN 0.570 nan 8.310 nan 0.000 0.488 102 W N 1.806 123.105 121.300 -0.002 0.000 2.402 102 W HA 0.058 4.723 4.660 0.007 0.000 0.286 102 W C 2.886 179.364 176.519 -0.068 0.000 1.221 102 W CA 0.659 58.030 57.345 0.044 0.000 1.257 102 W CB -0.391 29.161 29.460 0.153 0.000 1.120 102 W HN 0.262 nan 8.180 nan 0.000 0.551 103 S N 0.374 116.163 115.700 0.148 0.000 2.370 103 S HA -0.227 4.248 4.470 0.008 0.000 0.226 103 S C 1.427 175.998 174.600 -0.049 0.000 1.033 103 S CA 1.654 59.914 58.200 0.100 0.000 1.011 103 S CB -0.438 62.815 63.200 0.087 0.000 0.852 103 S HN 0.375 nan 8.310 nan 0.000 0.457 104 E N 0.741 120.893 120.200 -0.080 0.000 2.110 104 E HA -0.123 4.231 4.350 0.008 0.000 0.193 104 E C 2.041 178.532 176.600 -0.182 0.000 0.988 104 E CA 0.791 57.127 56.400 -0.107 0.000 0.804 104 E CB 0.013 29.681 29.700 -0.053 0.000 0.745 104 E HN 0.207 nan 8.360 nan 0.000 0.458 105 K N 0.401 120.690 120.400 -0.186 0.000 2.097 105 K HA -0.043 4.281 4.320 0.008 0.000 0.205 105 K C 2.010 178.308 176.600 -0.504 0.000 1.050 105 K CA 1.054 57.225 56.287 -0.193 0.000 0.938 105 K CB -0.400 32.145 32.500 0.074 0.000 0.718 105 K HN 0.092 nan 8.250 nan 0.000 0.442 106 A N 1.511 123.793 122.820 -0.896 0.000 1.873 106 A HA -0.124 4.201 4.320 0.008 0.000 0.215 106 A C 2.231 179.452 177.584 -0.605 0.000 1.186 106 A CA 1.270 52.723 52.037 -0.974 0.000 0.616 106 A CB -0.587 17.915 19.000 -0.830 0.000 0.823 106 A HN 0.241 nan 8.150 nan 0.000 0.442 107 L N 0.092 120.872 121.223 -0.739 0.000 2.083 107 L HA -0.144 4.200 4.340 0.008 0.000 0.209 107 L C 2.225 178.786 176.870 -0.515 0.000 1.083 107 L CA 2.737 56.943 54.840 -1.057 0.000 0.752 107 L CB -0.547 41.041 42.059 -0.785 0.000 0.899 107 L HN 0.443 nan 8.230 nan 0.000 0.433 108 K N -0.710 119.505 120.400 -0.308 0.000 2.063 108 K HA -0.213 4.112 4.320 0.008 0.000 0.208 108 K C 1.949 178.488 176.600 -0.102 0.000 1.048 108 K CA 1.684 57.876 56.287 -0.160 0.000 0.928 108 K CB -0.069 32.374 32.500 -0.094 0.000 0.713 108 K HN 0.361 nan 8.250 nan 0.000 0.442 109 E N 0.133 120.287 120.200 -0.076 0.000 2.153 109 E HA -0.146 4.208 4.350 0.008 0.000 0.194 109 E C 1.856 178.464 176.600 0.012 0.000 0.988 109 E CA 1.152 57.561 56.400 0.015 0.000 0.811 109 E CB -0.202 29.566 29.700 0.113 0.000 0.746 109 E HN 0.453 nan 8.360 nan 0.000 0.466 110 A N 1.410 124.207 122.820 -0.037 0.000 1.968 110 A HA -0.133 4.192 4.320 0.008 0.000 0.217 110 A C 2.004 179.601 177.584 0.021 0.000 1.169 110 A CA 1.049 53.119 52.037 0.055 0.000 0.638 110 A CB -0.235 18.856 19.000 0.151 0.000 0.812 110 A HN 0.085 nan 8.150 nan 0.000 0.446 111 K N -0.231 120.140 120.400 -0.047 0.000 2.280 111 K HA -0.005 4.319 4.320 0.008 0.000 0.202 111 K C 1.691 178.291 176.600 0.000 0.000 1.047 111 K CA 0.770 57.041 56.287 -0.027 0.000 0.942 111 K CB -0.322 32.144 32.500 -0.056 0.000 0.739 111 K HN 0.460 nan 8.250 nan 0.000 0.457 112 L N 0.577 121.804 121.223 0.007 0.000 2.083 112 L HA -0.176 4.169 4.340 0.008 0.000 0.209 112 L C 1.890 178.776 176.870 0.028 0.000 1.083 112 L CA 1.340 56.191 54.840 0.018 0.000 0.752 112 L CB -0.096 41.978 42.059 0.024 0.000 0.899 112 L HN 0.225 nan 8.230 nan 0.000 0.433 113 L N -2.017 119.231 121.223 0.042 0.000 2.664 113 L HA 0.346 4.690 4.340 0.008 0.000 0.233 113 L C 0.734 177.636 176.870 0.054 0.000 1.113 113 L CA 0.104 54.975 54.840 0.051 0.000 0.896 113 L CB 0.452 42.554 42.059 0.071 0.000 1.163 113 L HN 0.238 nan 8.230 nan 0.000 0.497 114 G N -0.289 108.541 108.800 0.050 0.000 2.321 114 G HA2 0.092 4.057 3.960 0.008 0.000 0.296 114 G HA3 0.092 4.057 3.960 0.008 0.000 0.296 114 G C -1.777 173.148 174.900 0.042 0.000 1.287 114 G CA -0.673 44.455 45.100 0.047 0.000 0.846 114 G HN -0.100 nan 8.290 nan 0.000 0.508 115 E N -0.000 120.221 120.200 0.035 0.000 2.360 115 E HA 0.505 4.859 4.350 0.008 0.000 0.269 115 E C 0.459 177.090 176.600 0.052 0.000 1.022 115 E CA 0.167 56.588 56.400 0.035 0.000 0.887 115 E CB 0.577 30.291 29.700 0.024 0.000 0.990 115 E HN 0.670 nan 8.360 nan 0.000 0.426 116 T N 1.300 115.895 114.554 0.069 0.000 2.888 116 T HA 0.444 4.799 4.350 0.008 0.000 0.288 116 T C -0.695 174.112 174.700 0.177 0.000 1.063 116 T CA -0.901 61.267 62.100 0.114 0.000 1.010 116 T CB 1.630 70.530 68.868 0.055 0.000 1.214 116 T HN 0.585 nan 8.240 nan 0.000 0.533 117 H N -0.678 118.442 119.070 0.083 0.000 3.064 117 H HA 0.415 4.976 4.556 0.008 0.000 0.352 117 H C -1.807 173.582 175.328 0.101 0.000 1.260 117 H CA -0.775 55.312 56.048 0.065 0.000 1.160 117 H CB 1.878 31.665 29.762 0.042 0.000 1.879 117 H HN 0.663 nan 8.280 nan 0.000 0.544 118 I N 3.663 123.953 120.570 -0.467 0.000 2.328 118 I HA 0.215 4.389 4.170 0.008 0.000 0.287 118 I C 1.239 177.165 176.117 -0.320 0.000 1.012 118 I CA -0.219 60.933 61.300 -0.248 0.000 1.195 118 I CB 1.557 39.462 38.000 -0.157 0.000 1.350 118 I HN 0.672 nan 8.210 nan 0.000 0.464 119 A N 5.347 128.121 122.820 -0.077 0.000 2.014 119 A HA 0.485 4.809 4.320 0.008 0.000 0.218 119 A C 1.021 178.565 177.584 -0.067 0.000 1.163 119 A CA 1.265 53.287 52.037 -0.025 0.000 0.652 119 A CB 0.021 18.943 19.000 -0.130 0.000 0.808 119 A HN 0.836 nan 8.150 nan 0.000 0.449 120 A N -2.429 120.333 122.820 -0.097 0.000 2.569 120 A HA 0.592 4.916 4.320 0.008 0.000 0.292 120 A C -0.582 177.023 177.584 0.034 0.000 1.032 120 A CA 0.365 52.403 52.037 0.001 0.000 0.669 120 A CB 0.048 19.102 19.000 0.090 0.000 1.290 120 A HN 1.264 nan 8.150 nan 0.000 0.422 121 S N -0.501 115.246 115.700 0.079 0.000 2.543 121 S HA 0.623 5.098 4.470 0.008 0.000 0.273 121 S C 0.036 174.689 174.600 0.088 0.000 1.152 121 S CA 0.523 58.790 58.200 0.112 0.000 0.910 121 S CB 1.291 64.533 63.200 0.070 0.000 1.105 121 S HN 1.981 nan 8.310 nan 0.000 0.465 122 T N 1.268 115.906 114.554 0.141 0.000 3.174 122 T HA 0.279 4.633 4.350 0.008 0.000 0.269 122 T C 1.281 175.797 174.700 -0.306 0.000 1.017 122 T CA -0.229 61.879 62.100 0.014 0.000 0.899 122 T CB 0.106 69.038 68.868 0.106 0.000 1.077 122 T HN 0.626 nan 8.240 nan 0.000 0.552 123 K N 1.702 121.791 120.400 -0.518 0.000 2.103 123 K HA -0.068 4.256 4.320 0.008 0.000 0.207 123 K C 2.427 178.681 176.600 -0.577 0.000 1.048 123 K CA 1.406 57.027 56.287 -1.111 0.000 0.930 123 K CB -0.611 31.559 32.500 -0.550 0.000 0.716 123 K HN 0.405 nan 8.250 nan 0.000 0.444 124 A N 1.290 123.933 122.820 -0.296 0.000 1.978 124 A HA -0.194 4.131 4.320 0.008 0.000 0.220 124 A C 1.693 179.181 177.584 -0.161 0.000 1.170 124 A CA 1.710 53.640 52.037 -0.179 0.000 0.636 124 A CB -0.581 18.355 19.000 -0.106 0.000 0.810 124 A HN 0.590 nan 8.150 nan 0.000 0.448 125 N N -0.031 118.565 118.700 -0.172 0.000 2.327 125 N HA 0.063 4.808 4.740 0.008 0.000 0.231 125 N C -0.565 174.880 175.510 -0.108 0.000 1.130 125 N CA 0.571 53.555 53.050 -0.110 0.000 0.845 125 N CB -0.081 38.359 38.487 -0.077 0.000 1.073 125 N HN 0.197 nan 8.380 nan 0.000 0.496 126 S N 0.454 116.039 115.700 -0.192 0.000 3.549 126 S HA -0.225 4.249 4.470 0.008 0.000 0.366 126 S C -0.368 174.212 174.600 -0.034 0.000 1.012 126 S CA 0.605 58.728 58.200 -0.130 0.000 1.141 126 S CB -2.204 61.081 63.200 0.142 0.000 0.910 126 S HN 0.694 nan 8.310 nan 0.000 0.471 127 Y N -1.842 118.394 120.300 -0.107 0.000 3.125 127 Y HA -0.310 4.245 4.550 0.008 0.000 0.200 127 Y C 1.296 177.245 175.900 0.083 0.000 1.373 127 Y CA 0.725 58.735 58.100 -0.151 0.000 1.180 127 Y CB -1.882 36.191 38.460 -0.647 0.000 1.381 127 Y HN 0.564 nan 8.280 nan 0.000 0.501 128 Q N -0.093 119.778 119.800 0.118 0.000 2.392 128 Q HA 0.093 4.437 4.340 0.008 0.000 0.203 128 Q C 0.681 176.696 176.000 0.026 0.000 0.917 128 Q CA 0.680 56.471 55.803 -0.021 0.000 0.939 128 Q CB 0.624 29.248 28.738 -0.189 0.000 1.063 128 Q HN 0.520 nan 8.270 nan 0.000 0.516 129 S N -1.211 114.527 115.700 0.064 0.000 2.625 129 S HA 0.473 4.947 4.470 0.008 0.000 0.271 129 S C -0.904 173.714 174.600 0.030 0.000 1.161 129 S CA -1.025 57.190 58.200 0.025 0.000 0.820 129 S CB 1.164 64.353 63.200 -0.019 0.000 1.137 129 S HN -0.024 nan 8.310 nan 0.000 0.470 130 I N 2.723 123.265 120.570 -0.046 0.000 2.395 130 I HA 0.406 4.581 4.170 0.008 0.000 0.289 130 I C -1.895 174.199 176.117 -0.037 0.000 1.023 130 I CA -2.141 59.092 61.300 -0.112 0.000 1.350 130 I CB 0.068 37.863 38.000 -0.342 0.000 1.409 130 I HN 0.571 nan 8.210 nan 0.000 0.507 131 P HA 0.079 nan 4.420 nan 0.000 0.272 131 P C -0.576 176.802 177.300 0.130 0.000 1.223 131 P CA -0.279 62.917 63.100 0.159 0.000 0.784 131 P CB 0.747 32.633 31.700 0.310 0.000 0.923 132 D N 0.370 120.787 120.400 0.029 0.000 2.425 132 D HA 0.049 4.694 4.640 0.008 0.000 0.247 132 D C 0.949 177.211 176.300 -0.063 0.000 1.147 132 D CA -0.028 53.894 54.000 -0.130 0.000 0.879 132 D CB 0.008 40.742 40.800 -0.111 0.000 1.179 132 D HN 0.266 nan 8.370 nan 0.000 0.456 133 F N 1.179 120.901 119.950 -0.380 0.000 2.216 133 F HA -0.200 4.331 4.527 0.008 0.000 0.300 133 F C 2.649 178.092 175.800 -0.594 0.000 1.085 133 F CA 0.325 57.760 58.000 -0.942 0.000 1.326 133 F CB -0.202 38.404 39.000 -0.656 0.000 1.027 133 F HN 0.418 nan 8.300 nan 0.000 0.497 134 S N -0.069 115.574 115.700 -0.096 0.000 2.469 134 S HA -0.162 4.313 4.470 0.008 0.000 0.238 134 S C 1.310 175.935 174.600 0.043 0.000 0.998 134 S CA 0.992 59.175 58.200 -0.028 0.000 0.957 134 S CB -0.416 62.767 63.200 -0.028 0.000 0.764 134 S HN 0.460 nan 8.310 nan 0.000 0.514 135 E N 0.235 120.498 120.200 0.104 0.000 2.478 135 E HA 0.153 4.508 4.350 0.008 0.000 0.194 135 E C -0.565 176.262 176.600 0.378 0.000 1.045 135 E CA -0.196 56.327 56.400 0.205 0.000 0.868 135 E CB -0.050 29.775 29.700 0.208 0.000 0.885 135 E HN 0.496 nan 8.360 nan 0.000 0.505 136 F N 2.301 122.325 119.950 0.124 0.000 2.572 136 F HA 0.024 4.556 4.527 0.008 0.000 0.370 136 F C 1.157 177.012 175.800 0.092 0.000 1.103 136 F CA -0.328 57.744 58.000 0.119 0.000 1.286 136 F CB 0.300 39.370 39.000 0.118 0.000 1.105 136 F HN -0.177 nan 8.300 nan 0.000 0.583 137 Q N 5.123 125.080 119.800 0.262 0.000 2.398 137 Q HA 0.436 4.781 4.340 0.008 0.000 0.251 137 Q C -0.470 175.653 176.000 0.204 0.000 0.999 137 Q CA -0.200 55.735 55.803 0.219 0.000 0.874 137 Q CB 1.511 30.410 28.738 0.269 0.000 1.215 137 Q HN 0.560 nan 8.270 nan 0.000 0.470 138 L N 1.573 122.837 121.223 0.068 0.000 2.332 138 L HA 0.570 4.915 4.340 0.008 0.000 0.269 138 L C 0.271 177.079 176.870 -0.103 0.000 1.016 138 L CA -0.921 53.897 54.840 -0.036 0.000 0.809 138 L CB 1.179 43.078 42.059 -0.267 0.000 1.280 138 L HN 0.383 nan 8.230 nan 0.000 0.447 139 N N 0.302 118.969 118.700 -0.055 0.000 2.238 139 N HA 0.123 4.868 4.740 0.008 0.000 0.302 139 N C 0.202 175.758 175.510 0.077 0.000 1.072 139 N CA -0.544 52.470 53.050 -0.059 0.000 0.792 139 N CB 2.638 41.032 38.487 -0.156 0.000 1.425 139 N HN 0.669 nan 8.380 nan 0.000 0.478 140 E N 1.183 121.404 120.200 0.037 0.000 2.130 140 E HA -0.214 4.141 4.350 0.008 0.000 0.196 140 E C 0.541 177.178 176.600 0.063 0.000 0.998 140 E CA 1.454 57.897 56.400 0.071 0.000 0.806 140 E CB 0.136 29.850 29.700 0.024 0.000 0.738 140 E HN 0.542 nan 8.360 nan 0.000 0.459 141 N N 0.882 119.591 118.700 0.016 0.000 2.327 141 N HA -0.002 4.742 4.740 0.008 0.000 0.231 141 N C -0.917 174.570 175.510 -0.038 0.000 1.130 141 N CA -0.041 53.002 53.050 -0.012 0.000 0.845 141 N CB 0.065 38.539 38.487 -0.021 0.000 1.073 141 N HN -0.052 nan 8.380 nan 0.000 0.496 142 D N 0.876 121.264 120.400 -0.020 0.000 2.424 142 D HA 0.128 4.773 4.640 0.008 0.000 0.244 142 D C 0.978 177.182 176.300 -0.160 0.000 1.134 142 D CA 0.005 53.947 54.000 -0.096 0.000 0.881 142 D CB 1.589 42.375 40.800 -0.023 0.000 1.191 142 D HN 0.337 nan 8.370 nan 0.000 0.445 143 A N 3.084 125.771 122.820 -0.222 0.000 2.016 143 A HA 0.029 4.354 4.320 0.008 0.000 0.217 143 A C 0.149 177.706 177.584 -0.044 0.000 1.162 143 A CA 1.079 53.036 52.037 -0.134 0.000 0.662 143 A CB -0.297 18.653 19.000 -0.084 0.000 0.812 143 A HN 0.676 nan 8.150 nan 0.000 0.450 144 Y N -5.134 115.121 120.300 -0.075 0.000 2.702 144 Y HA 0.618 5.173 4.550 0.008 0.000 0.336 144 Y C -1.407 174.436 175.900 -0.096 0.000 1.203 144 Y CA -1.861 56.182 58.100 -0.095 0.000 1.072 144 Y CB 0.582 39.011 38.460 -0.053 0.000 1.327 144 Y HN -0.011 nan 8.280 nan 0.000 0.456 145 L N 3.239 124.543 121.223 0.134 0.000 2.305 145 L HA 0.485 4.829 4.340 0.008 0.000 0.284 145 L C -1.030 175.906 176.870 0.110 0.000 1.013 145 L CA -0.367 54.524 54.840 0.086 0.000 0.819 145 L CB 0.917 43.038 42.059 0.104 0.000 1.227 145 L HN 0.883 nan 8.230 nan 0.000 0.417 146 H N 6.312 125.316 119.070 -0.109 0.000 2.467 146 H HA 0.553 5.114 4.556 0.008 0.000 0.326 146 H C -0.916 174.373 175.328 -0.065 0.000 1.094 146 H CA -0.440 55.517 56.048 -0.152 0.000 1.253 146 H CB 1.412 30.898 29.762 -0.460 0.000 1.439 146 H HN 0.773 nan 8.280 nan 0.000 0.479 147 I N 1.164 121.546 120.570 -0.313 0.000 3.002 147 I HA 0.469 4.644 4.170 0.008 0.000 0.310 147 I C -0.916 175.061 176.117 -0.233 0.000 1.087 147 I CA -0.905 60.319 61.300 -0.127 0.000 1.017 147 I CB 2.558 40.434 38.000 -0.207 0.000 1.226 147 I HN 0.314 nan 8.210 nan 0.000 0.443 148 T N 1.869 116.447 114.554 0.039 0.000 2.788 148 T HA 0.211 4.566 4.350 0.008 0.000 0.296 148 T C 1.066 175.850 174.700 0.140 0.000 1.009 148 T CA -0.218 61.926 62.100 0.072 0.000 0.949 148 T CB 1.331 70.330 68.868 0.218 0.000 0.946 148 T HN 0.827 nan 8.240 nan 0.000 0.453 149 S N 3.188 118.908 115.700 0.034 0.000 2.383 149 S HA -0.051 4.424 4.470 0.008 0.000 0.227 149 S C 0.740 175.559 174.600 0.365 0.000 1.026 149 S CA 0.435 58.765 58.200 0.215 0.000 0.981 149 S CB -0.239 63.077 63.200 0.192 0.000 0.818 149 S HN 0.637 nan 8.310 nan 0.000 0.472 150 N N 1.309 120.153 118.700 0.241 0.000 2.410 150 N HA 0.293 5.037 4.740 0.008 0.000 0.287 150 N C -2.019 173.638 175.510 0.245 0.000 1.044 150 N CA -0.509 52.690 53.050 0.248 0.000 0.881 150 N CB 1.042 39.654 38.487 0.208 0.000 1.405 150 N HN 0.101 nan 8.380 nan 0.000 0.490 151 N N 2.759 121.624 118.700 0.276 0.000 2.602 151 N HA 0.080 4.825 4.740 0.008 0.000 0.238 151 N C 0.332 176.035 175.510 0.323 0.000 1.084 151 N CA 0.006 53.237 53.050 0.302 0.000 0.952 151 N CB 1.046 39.686 38.487 0.255 0.000 1.244 151 N HN 0.611 nan 8.380 nan 0.000 0.512 152 T N 0.924 115.693 114.554 0.357 0.000 2.759 152 T HA -0.085 4.270 4.350 0.008 0.000 0.269 152 T C 1.900 176.745 174.700 0.242 0.000 1.042 152 T CA 1.036 63.329 62.100 0.322 0.000 1.140 152 T CB 0.177 69.259 68.868 0.357 0.000 0.864 152 T HN 0.454 nan 8.240 nan 0.000 0.455 153 I N -1.213 119.468 120.570 0.185 0.000 2.852 153 I HA 0.038 4.213 4.170 0.008 0.000 0.264 153 I C 1.630 177.563 176.117 -0.306 0.000 1.179 153 I CA 0.927 62.150 61.300 -0.129 0.000 1.480 153 I CB -0.015 37.723 38.000 -0.437 0.000 1.111 153 I HN 0.194 nan 8.210 nan 0.000 0.441 154 Y N 0.470 120.786 120.300 0.027 0.000 2.497 154 Y HA 0.272 4.827 4.550 0.008 0.000 0.265 154 Y C 1.796 177.778 175.900 0.137 0.000 1.111 154 Y CA 0.468 58.567 58.100 -0.001 0.000 1.288 154 Y CB 0.483 38.992 38.460 0.082 0.000 1.082 154 Y HN 0.192 nan 8.280 nan 0.000 0.536 155 G N 1.430 110.396 108.800 0.278 0.000 2.182 155 G HA2 -0.255 3.709 3.960 0.008 0.000 0.248 155 G HA3 -0.255 3.709 3.960 0.008 0.000 0.248 155 G C 0.092 175.178 174.900 0.310 0.000 1.042 155 G CA 0.403 45.673 45.100 0.284 0.000 0.775 155 G HN 0.428 nan 8.290 nan 0.000 0.501 156 T N -3.262 111.469 114.554 0.294 0.000 2.932 156 T HA 0.791 5.146 4.350 0.008 0.000 0.289 156 T C -0.652 174.176 174.700 0.214 0.000 1.039 156 T CA -0.105 62.132 62.100 0.228 0.000 1.024 156 T CB 2.838 71.830 68.868 0.206 0.000 1.090 156 T HN 0.846 nan 8.240 nan 0.000 0.496 157 Q N 0.585 120.485 119.800 0.166 0.000 2.320 157 Q HA 0.348 4.693 4.340 0.008 0.000 0.272 157 Q C -1.821 174.275 176.000 0.162 0.000 1.023 157 Q CA -0.833 55.097 55.803 0.212 0.000 0.855 157 Q CB 1.795 30.651 28.738 0.195 0.000 1.367 157 Q HN 0.760 nan 8.270 nan 0.000 0.406 158 Y N 2.723 123.077 120.300 0.092 0.000 2.632 158 Y HA -0.084 4.471 4.550 0.008 0.000 0.329 158 Y C 1.372 177.179 175.900 -0.155 0.000 1.174 158 Y CA 0.567 58.663 58.100 -0.007 0.000 1.469 158 Y CB 0.732 39.154 38.460 -0.064 0.000 1.242 158 Y HN 0.621 nan 8.280 nan 0.000 0.540 159 Q N 2.293 122.069 119.800 -0.041 0.000 2.187 159 Q HA -0.031 4.313 4.340 0.008 0.000 0.199 159 Q C -0.131 175.782 176.000 -0.145 0.000 0.957 159 Q CA 0.981 56.737 55.803 -0.079 0.000 0.857 159 Q CB -0.127 28.562 28.738 -0.082 0.000 0.929 159 Q HN 0.839 nan 8.270 nan 0.000 0.453 160 N N -1.659 116.943 118.700 -0.163 0.000 3.039 160 N HA 0.493 5.238 4.740 0.008 0.000 0.257 160 N C -1.309 174.099 175.510 -0.170 0.000 1.497 160 N CA -0.688 52.236 53.050 -0.209 0.000 0.861 160 N CB 0.359 38.867 38.487 0.036 0.000 1.479 160 N HN -0.155 nan 8.380 nan 0.000 0.547 161 F N -0.774 119.358 119.950 0.302 0.000 2.522 161 F HA 0.638 5.170 4.527 0.008 0.000 0.324 161 F C -2.060 173.643 175.800 -0.161 0.000 1.077 161 F CA -1.965 56.082 58.000 0.078 0.000 0.944 161 F CB 2.169 41.137 39.000 -0.054 0.000 1.175 161 F HN 0.253 nan 8.300 nan 0.000 0.468 162 P HA 0.046 nan 4.420 nan 0.000 0.275 162 P C -0.887 176.307 177.300 -0.177 0.000 1.228 162 P CA -0.242 62.560 63.100 -0.497 0.000 0.786 162 P CB 0.778 32.044 31.700 -0.723 0.000 0.927 163 E N 2.412 122.562 120.200 -0.083 0.000 1.941 163 E HA 0.235 4.590 4.350 0.008 0.000 0.275 163 E C -0.284 176.302 176.600 -0.023 0.000 1.113 163 E CA -0.253 56.118 56.400 -0.048 0.000 0.878 163 E CB 0.178 29.872 29.700 -0.008 0.000 1.070 163 E HN 0.293 nan 8.360 nan 0.000 0.399 164 I N 3.259 123.816 120.570 -0.021 0.000 2.362 164 I HA 0.199 4.374 4.170 0.008 0.000 0.289 164 I C 0.852 177.011 176.117 0.070 0.000 0.994 164 I CA -0.395 60.948 61.300 0.071 0.000 1.158 164 I CB 1.144 39.193 38.000 0.082 0.000 1.315 164 I HN 0.288 nan 8.210 nan 0.000 0.451 165 N N 4.086 122.867 118.700 0.134 0.000 2.145 165 N HA -0.032 4.713 4.740 0.008 0.000 0.219 165 N C 1.264 176.840 175.510 0.110 0.000 1.266 165 N CA 0.011 53.110 53.050 0.081 0.000 0.902 165 N CB 0.454 38.974 38.487 0.054 0.000 1.078 165 N HN 0.642 nan 8.380 nan 0.000 0.513 166 H N 0.337 119.408 119.070 0.001 0.000 2.551 166 H HA 0.531 5.092 4.556 0.008 0.000 0.266 166 H C 0.096 175.424 175.328 0.000 0.000 0.964 166 H CA 0.136 56.184 56.048 0.001 0.000 1.180 166 H CB 0.447 30.211 29.762 0.003 0.000 1.408 166 H HN 0.080 nan 8.280 nan 0.000 0.563 167 A N 1.108 123.611 122.820 -0.530 0.000 2.597 167 A HA 0.448 4.772 4.320 0.008 0.000 0.292 167 A C -2.985 174.472 177.584 -0.211 0.000 1.057 167 A CA -1.331 50.435 52.037 -0.452 0.000 0.674 167 A CB 1.065 19.633 19.000 -0.720 0.000 1.278 167 A HN 0.066 nan 8.150 nan 0.000 0.416 168 P HA 0.296 nan 4.420 nan 0.000 0.267 168 P C -0.539 176.764 177.300 0.005 0.000 1.205 168 P CA 0.019 63.103 63.100 -0.026 0.000 0.765 168 P CB 0.532 32.235 31.700 0.006 0.000 0.828 169 L N 5.380 126.596 121.223 -0.011 0.000 2.319 169 L HA 0.288 4.633 4.340 0.008 0.000 0.280 169 L C -0.464 176.454 176.870 0.081 0.000 1.099 169 L CA 0.086 54.922 54.840 -0.005 0.000 0.828 169 L CB -0.237 41.724 42.059 -0.163 0.000 1.150 169 L HN 0.184 nan 8.230 nan 0.000 0.442 170 I N 5.182 125.774 120.570 0.037 0.000 2.465 170 I HA 0.673 4.848 4.170 0.008 0.000 0.291 170 I C -0.145 175.840 176.117 -0.220 0.000 1.014 170 I CA -0.856 60.429 61.300 -0.024 0.000 1.093 170 I CB 1.176 39.149 38.000 -0.045 0.000 1.267 170 I HN 0.731 nan 8.210 nan 0.000 0.431 171 A N 3.920 126.551 122.820 -0.315 0.000 2.359 171 A HA 0.503 4.828 4.320 0.008 0.000 0.303 171 A C -0.802 176.324 177.584 -0.763 0.000 1.066 171 A CA -0.585 51.121 52.037 -0.550 0.000 0.730 171 A CB 1.103 19.739 19.000 -0.607 0.000 1.211 171 A HN 0.639 nan 8.150 nan 0.000 0.439 172 D N 3.217 123.115 120.400 -0.837 0.000 2.383 172 D HA 0.259 4.904 4.640 0.008 0.000 0.245 172 D C 0.342 176.342 176.300 -0.500 0.000 1.263 172 D CA 0.213 53.657 54.000 -0.927 0.000 0.936 172 D CB 0.179 40.770 40.800 -0.349 0.000 1.053 172 D HN 0.452 nan 8.370 nan 0.000 0.507 173 M N 2.283 121.587 119.600 -0.494 0.000 2.655 173 M HA 0.059 4.544 4.480 0.008 0.000 0.311 173 M C 1.574 177.739 176.300 -0.224 0.000 1.229 173 M CA -0.346 54.779 55.300 -0.292 0.000 0.972 173 M CB 0.423 32.832 32.600 -0.319 0.000 1.366 173 M HN 0.146 nan 8.290 nan 0.000 0.500 174 S N 1.161 116.712 115.700 -0.248 0.000 2.380 174 S HA -0.138 4.337 4.470 0.008 0.000 0.229 174 S C 1.758 176.230 174.600 -0.213 0.000 1.043 174 S CA 2.158 60.220 58.200 -0.231 0.000 1.038 174 S CB -0.120 62.908 63.200 -0.286 0.000 0.872 174 S HN 0.686 nan 8.310 nan 0.000 0.456 175 S N 0.597 116.216 115.700 -0.136 0.000 2.575 175 S HA 0.180 4.655 4.470 0.008 0.000 0.237 175 S C 0.272 174.899 174.600 0.045 0.000 0.975 175 S CA 0.131 58.285 58.200 -0.076 0.000 0.960 175 S CB 0.149 63.413 63.200 0.108 0.000 0.822 175 S HN 0.605 nan 8.310 nan 0.000 0.472 176 D N -0.265 120.139 120.400 0.006 0.000 2.523 176 D HA 0.168 4.813 4.640 0.008 0.000 0.269 176 D C -0.045 176.266 176.300 0.019 0.000 1.374 176 D CA -0.573 53.469 54.000 0.069 0.000 0.820 176 D CB -0.775 40.105 40.800 0.132 0.000 1.211 176 D HN 0.339 nan 8.370 nan 0.000 0.502 177 I N 1.801 122.338 120.570 -0.054 0.000 2.683 177 I HA 0.129 4.304 4.170 0.008 0.000 0.286 177 I C 0.835 176.934 176.117 -0.031 0.000 1.175 177 I CA -0.127 61.130 61.300 -0.073 0.000 1.429 177 I CB 0.332 38.260 38.000 -0.119 0.000 1.371 177 I HN 0.155 nan 8.210 nan 0.000 0.569 178 L N 5.576 126.788 121.223 -0.018 0.000 3.865 178 L HA -0.241 4.104 4.340 0.008 0.000 0.408 178 L C 1.292 178.186 176.870 0.041 0.000 1.209 178 L CA 1.647 56.490 54.840 0.005 0.000 0.940 178 L CB -2.276 39.782 42.059 -0.002 0.000 1.971 178 L HN 0.915 nan 8.230 nan 0.000 0.899 179 S N -1.350 114.385 115.700 0.059 0.000 2.535 179 S HA 0.370 4.844 4.470 0.008 0.000 0.214 179 S C 0.680 175.328 174.600 0.080 0.000 0.980 179 S CA 0.207 58.461 58.200 0.089 0.000 0.907 179 S CB 0.214 63.487 63.200 0.120 0.000 0.790 179 S HN 0.784 nan 8.310 nan 0.000 0.510 180 R N -1.109 119.432 120.500 0.068 0.000 2.728 180 R HA 0.537 4.882 4.340 0.008 0.000 0.274 180 R C -3.707 172.628 176.300 0.058 0.000 1.032 180 R CA -1.844 54.296 56.100 0.066 0.000 0.866 180 R CB -0.598 29.752 30.300 0.084 0.000 1.263 180 R HN -0.091 nan 8.270 nan 0.000 0.475 181 P HA 0.124 nan 4.420 nan 0.000 0.269 181 P C -1.165 176.186 177.300 0.084 0.000 1.215 181 P CA -0.410 62.719 63.100 0.049 0.000 0.780 181 P CB 0.441 32.167 31.700 0.042 0.000 0.898 182 L N 2.160 123.425 121.223 0.071 0.000 2.388 182 L HA 0.430 4.775 4.340 0.008 0.000 0.264 182 L C -0.581 176.341 176.870 0.087 0.000 0.998 182 L CA -0.759 54.146 54.840 0.108 0.000 0.817 182 L CB 1.997 44.073 42.059 0.028 0.000 1.338 182 L HN 0.173 nan 8.230 nan 0.000 0.414 183 K N 3.272 123.760 120.400 0.147 0.000 2.257 183 K HA 0.304 4.628 4.320 0.008 0.000 0.270 183 K C 0.678 177.336 176.600 0.097 0.000 1.098 183 K CA -0.286 56.055 56.287 0.090 0.000 0.943 183 K CB 1.155 33.708 32.500 0.088 0.000 1.316 183 K HN 0.521 nan 8.250 nan 0.000 0.447 184 V N 2.111 122.012 119.914 -0.021 0.000 2.626 184 V HA -0.229 3.895 4.120 0.008 0.000 0.252 184 V C 1.601 177.629 176.094 -0.109 0.000 1.067 184 V CA 1.363 63.594 62.300 -0.115 0.000 1.081 184 V CB -0.354 31.215 31.823 -0.423 0.000 0.686 184 V HN 0.711 nan 8.190 nan 0.000 0.468 185 N N 0.226 118.881 118.700 -0.075 0.000 2.519 185 N HA -0.164 4.581 4.740 0.008 0.000 0.186 185 N C 1.781 177.307 175.510 0.027 0.000 1.062 185 N CA 0.913 54.002 53.050 0.064 0.000 0.910 185 N CB -0.174 38.350 38.487 0.062 0.000 0.958 185 N HN 0.618 nan 8.380 nan 0.000 0.445 186 Q N -1.003 118.732 119.800 -0.110 0.000 2.436 186 Q HA 0.020 4.365 4.340 0.008 0.000 0.209 186 Q C -0.348 175.289 176.000 -0.604 0.000 0.965 186 Q CA 0.632 56.192 55.803 -0.406 0.000 0.910 186 Q CB 0.173 28.497 28.738 -0.690 0.000 0.980 186 Q HN 0.255 nan 8.270 nan 0.000 0.491 187 F N -2.109 117.813 119.950 -0.046 0.000 2.561 187 F HA 0.414 4.946 4.527 0.008 0.000 0.321 187 F C 1.168 177.014 175.800 0.077 0.000 1.065 187 F CA -0.911 57.055 58.000 -0.056 0.000 0.934 187 F CB 1.384 40.291 39.000 -0.155 0.000 1.215 187 F HN -0.218 nan 8.300 nan 0.000 0.471 188 G N 1.090 110.005 108.800 0.192 0.000 2.539 188 G HA2 0.157 4.122 3.960 0.008 0.000 0.215 188 G HA3 0.157 4.122 3.960 0.008 0.000 0.215 188 G C 0.061 175.024 174.900 0.105 0.000 1.141 188 G CA 0.297 45.463 45.100 0.110 0.000 0.806 188 G HN 0.441 nan 8.290 nan 0.000 0.533 189 M N 0.237 119.899 119.600 0.104 0.000 2.414 189 M HA 0.515 5.000 4.480 0.008 0.000 0.287 189 M C -2.292 173.977 176.300 -0.052 0.000 1.181 189 M CA -0.539 54.770 55.300 0.015 0.000 0.933 189 M CB 2.365 34.914 32.600 -0.085 0.000 1.732 189 M HN -0.092 nan 8.290 nan 0.000 0.486 190 I N 4.617 125.118 120.570 -0.115 0.000 2.545 190 I HA 0.548 4.723 4.170 0.008 0.000 0.292 190 I C -1.476 174.600 176.117 -0.068 0.000 1.040 190 I CA -0.674 60.467 61.300 -0.265 0.000 1.068 190 I CB 2.362 40.078 38.000 -0.474 0.000 1.251 190 I HN 0.689 nan 8.210 nan 0.000 0.424 191 Y N 3.849 124.040 120.300 -0.181 0.000 2.581 191 Y HA 0.953 5.508 4.550 0.008 0.000 0.345 191 Y C -0.985 174.846 175.900 -0.116 0.000 1.036 191 Y CA -1.357 56.675 58.100 -0.112 0.000 1.042 191 Y CB 1.818 40.247 38.460 -0.052 0.000 1.289 191 Y HN 0.599 nan 8.280 nan 0.000 0.471 192 A N 1.311 124.154 122.820 0.039 0.000 2.512 192 A HA 0.637 4.962 4.320 0.008 0.000 0.294 192 A C -0.294 177.263 177.584 -0.046 0.000 1.054 192 A CA -0.351 51.640 52.037 -0.076 0.000 0.756 192 A CB 0.596 19.514 19.000 -0.136 0.000 1.293 192 A HN 1.600 nan 8.150 nan 0.000 0.395 193 G N 0.589 109.334 108.800 -0.091 0.000 2.432 193 G HA2 0.525 4.490 3.960 0.008 0.000 0.239 193 G HA3 0.525 4.490 3.960 0.008 0.000 0.239 193 G C 1.073 175.899 174.900 -0.122 0.000 1.291 193 G CA 0.332 45.368 45.100 -0.106 0.000 0.863 193 G HN 1.862 nan 8.290 nan 0.000 0.560 194 A N 1.609 124.364 122.820 -0.108 0.000 2.066 194 A HA -0.048 4.277 4.320 0.008 0.000 0.218 194 A C 2.190 179.684 177.584 -0.151 0.000 1.157 194 A CA 1.474 53.437 52.037 -0.125 0.000 0.670 194 A CB -0.148 18.775 19.000 -0.128 0.000 0.804 194 A HN 0.735 nan 8.150 nan 0.000 0.453 195 Q N -0.021 119.691 119.800 -0.148 0.000 2.491 195 Q HA -0.011 4.334 4.340 0.008 0.000 0.214 195 Q C 0.734 176.613 176.000 -0.203 0.000 0.970 195 Q CA 1.091 56.812 55.803 -0.137 0.000 0.960 195 Q CB -0.147 28.535 28.738 -0.093 0.000 0.996 195 Q HN 0.692 nan 8.270 nan 0.000 0.524 196 K N -0.325 119.881 120.400 -0.323 0.000 2.325 196 K HA 0.154 4.478 4.320 0.008 0.000 0.203 196 K C 1.046 177.330 176.600 -0.526 0.000 1.128 196 K CA 0.472 56.362 56.287 -0.662 0.000 0.931 196 K CB 0.476 32.372 32.500 -1.007 0.000 1.125 196 K HN 0.018 nan 8.250 nan 0.000 0.487 197 N N -0.231 118.280 118.700 -0.315 0.000 2.166 197 N HA 0.242 4.987 4.740 0.008 0.000 0.213 197 N C 0.726 176.192 175.510 -0.074 0.000 1.222 197 N CA 0.224 53.194 53.050 -0.134 0.000 0.900 197 N CB 1.028 39.461 38.487 -0.089 0.000 1.055 197 N HN -0.000 nan 8.380 nan 0.000 0.515 198 L N -1.745 119.411 121.223 -0.112 0.000 2.840 198 L HA 0.517 4.862 4.340 0.008 0.000 0.249 198 L C 0.835 177.632 176.870 -0.121 0.000 1.119 198 L CA 0.034 54.819 54.840 -0.092 0.000 0.930 198 L CB 0.866 42.868 42.059 -0.095 0.000 1.295 198 L HN 0.075 nan 8.230 nan 0.000 0.534 199 G N -0.075 108.645 108.800 -0.134 0.000 2.344 199 G HA2 0.208 4.173 3.960 0.008 0.000 0.282 199 G HA3 0.208 4.173 3.960 0.008 0.000 0.282 199 G C -3.199 171.629 174.900 -0.121 0.000 1.281 199 G CA -0.518 44.493 45.100 -0.148 0.000 0.877 199 G HN -0.300 nan 8.290 nan 0.000 0.494 200 P HA 0.498 nan 4.420 nan 0.000 0.281 200 P C 0.114 177.379 177.300 -0.057 0.000 1.281 200 P CA -0.311 62.755 63.100 -0.056 0.000 0.811 200 P CB 1.570 33.266 31.700 -0.007 0.000 1.154 201 S N -1.445 114.235 115.700 -0.033 0.000 2.584 201 S HA 0.423 4.898 4.470 0.008 0.000 0.270 201 S C 1.230 175.815 174.600 -0.025 0.000 1.346 201 S CA 1.144 59.323 58.200 -0.035 0.000 1.018 201 S CB -1.095 62.094 63.200 -0.019 0.000 0.899 201 S HN 0.889 nan 8.310 nan 0.000 0.542 202 G N 1.137 109.918 108.800 -0.033 0.000 2.316 202 G HA2 -0.138 3.827 3.960 0.008 0.000 0.203 202 G HA3 -0.138 3.827 3.960 0.008 0.000 0.203 202 G C -0.091 174.790 174.900 -0.032 0.000 0.999 202 G CA 0.029 45.115 45.100 -0.022 0.000 0.649 202 G HN 1.290 nan 8.290 nan 0.000 0.489 203 V N 1.383 121.265 119.914 -0.053 0.000 2.789 203 V HA 0.837 4.962 4.120 0.008 0.000 0.311 203 V C -0.653 175.415 176.094 -0.042 0.000 1.073 203 V CA 0.281 62.550 62.300 -0.051 0.000 0.921 203 V CB 2.294 34.048 31.823 -0.115 0.000 1.009 203 V HN 0.361 nan 8.190 nan 0.000 0.426 204 T N 5.191 119.746 114.554 0.003 0.000 2.807 204 T HA 0.551 4.906 4.350 0.008 0.000 0.279 204 T C -0.647 174.118 174.700 0.108 0.000 0.993 204 T CA -0.304 61.809 62.100 0.022 0.000 0.970 204 T CB 1.514 70.379 68.868 -0.004 0.000 0.950 204 T HN 0.505 nan 8.240 nan 0.000 0.441 205 V N 4.079 124.058 119.914 0.107 0.000 2.407 205 V HA 0.458 4.583 4.120 0.008 0.000 0.278 205 V C -0.179 175.971 176.094 0.093 0.000 1.037 205 V CA -0.534 61.867 62.300 0.169 0.000 0.900 205 V CB 1.465 33.378 31.823 0.149 0.000 0.983 205 V HN 0.693 nan 8.190 nan 0.000 0.459 206 V N 6.813 126.763 119.914 0.060 0.000 2.443 206 V HA 0.499 4.624 4.120 0.008 0.000 0.293 206 V C -0.319 175.758 176.094 -0.029 0.000 1.021 206 V CA -0.381 61.938 62.300 0.032 0.000 0.848 206 V CB 1.720 33.572 31.823 0.049 0.000 0.998 206 V HN 0.681 nan 8.190 nan 0.000 0.424 207 I N 5.316 125.865 120.570 -0.036 0.000 2.339 207 I HA 0.596 4.771 4.170 0.008 0.000 0.290 207 I C -0.528 175.604 176.117 0.026 0.000 0.994 207 I CA -0.644 60.641 61.300 -0.025 0.000 1.191 207 I CB 1.838 39.796 38.000 -0.070 0.000 1.343 207 I HN 0.398 nan 8.210 nan 0.000 0.458 208 V N 6.739 126.684 119.914 0.052 0.000 2.709 208 V HA 0.378 4.503 4.120 0.008 0.000 0.308 208 V C -0.389 175.667 176.094 -0.063 0.000 1.062 208 V CA -0.879 61.407 62.300 -0.023 0.000 0.901 208 V CB 2.164 33.873 31.823 -0.191 0.000 1.003 208 V HN 0.746 nan 8.190 nan 0.000 0.425 209 K N 5.461 125.727 120.400 -0.223 0.000 2.402 209 K HA 0.196 4.521 4.320 0.008 0.000 0.285 209 K C 1.142 177.548 176.600 -0.323 0.000 1.054 209 K CA 0.308 56.236 56.287 -0.597 0.000 1.001 209 K CB 0.620 32.798 32.500 -0.536 0.000 0.946 209 K HN 0.718 nan 8.250 nan 0.000 0.473 210 K N 2.507 122.738 120.400 -0.282 0.000 2.009 210 K HA -0.189 4.136 4.320 0.008 0.000 0.210 210 K C 1.199 177.726 176.600 -0.121 0.000 1.049 210 K CA 2.167 58.364 56.287 -0.151 0.000 0.929 210 K CB -0.057 32.376 32.500 -0.111 0.000 0.714 210 K HN 0.850 nan 8.250 nan 0.000 0.440 211 D N 0.826 121.146 120.400 -0.134 0.000 2.310 211 D HA -0.164 4.480 4.640 0.008 0.000 0.212 211 D C 1.891 178.141 176.300 -0.082 0.000 0.965 211 D CA 0.649 54.594 54.000 -0.092 0.000 0.879 211 D CB -0.250 40.497 40.800 -0.088 0.000 0.921 211 D HN 0.065 nan 8.370 nan 0.000 0.510 212 L N -1.093 120.065 121.223 -0.108 0.000 2.027 212 L HA 0.137 4.482 4.340 0.008 0.000 0.206 212 L C 0.671 177.506 176.870 -0.058 0.000 1.074 212 L CA 1.174 55.963 54.840 -0.085 0.000 0.745 212 L CB -0.056 41.936 42.059 -0.112 0.000 0.898 212 L HN 0.173 nan 8.230 nan 0.000 0.433 218 E N 2.599 122.796 120.200 -0.006 0.000 2.417 218 E HA 0.420 4.775 4.350 0.008 0.000 0.261 218 E C 0.697 177.292 176.600 -0.007 0.000 1.000 218 E CA 0.775 57.170 56.400 -0.008 0.000 0.919 218 E CB 0.766 30.464 29.700 -0.003 0.000 0.955 218 E HN 1.203 nan 8.360 nan 0.000 0.455 219 Q N -0.948 118.845 119.800 -0.012 0.000 2.376 219 Q HA -0.144 4.201 4.340 0.008 0.000 0.187 219 Q C -0.297 175.693 176.000 -0.016 0.000 0.603 219 Q CA 0.802 56.598 55.803 -0.011 0.000 1.346 219 Q CB -1.611 27.125 28.738 -0.004 0.000 1.243 219 Q HN 0.611 nan 8.270 nan 0.000 0.930 220 V N 1.932 121.831 119.914 -0.025 0.000 2.465 220 V HA 0.334 4.458 4.120 0.008 0.000 0.279 220 V C -1.904 174.161 176.094 -0.050 0.000 1.045 220 V CA -1.299 60.981 62.300 -0.035 0.000 0.938 220 V CB 1.164 32.962 31.823 -0.041 0.000 0.986 220 V HN 0.005 nan 8.190 nan 0.000 0.467 221 P HA 0.017 nan 4.420 nan 0.000 0.263 221 P C 1.139 178.387 177.300 -0.087 0.000 1.175 221 P CA 0.426 63.497 63.100 -0.050 0.000 0.761 221 P CB 0.345 32.024 31.700 -0.035 0.000 0.794 222 T N 2.016 116.509 114.554 -0.103 0.000 2.653 222 T HA -0.207 4.148 4.350 0.008 0.000 0.268 222 T C 1.694 176.224 174.700 -0.284 0.000 1.035 222 T CA 1.411 63.388 62.100 -0.205 0.000 1.154 222 T CB -0.406 68.344 68.868 -0.196 0.000 0.862 222 T HN 0.382 nan 8.240 nan 0.000 0.441 223 M N 0.379 119.891 119.600 -0.148 0.000 2.460 223 M HA 0.141 4.626 4.480 0.008 0.000 0.263 223 M C 1.633 177.952 176.300 0.032 0.000 1.071 223 M CA 1.058 56.326 55.300 -0.054 0.000 1.096 223 M CB -0.866 31.777 32.600 0.071 0.000 1.408 223 M HN 0.280 nan 8.290 nan 0.000 0.463 224 L N -0.983 120.198 121.223 -0.071 0.000 2.640 224 L HA 0.114 4.459 4.340 0.008 0.000 0.230 224 L C 0.351 177.096 176.870 -0.208 0.000 1.123 224 L CA -0.123 54.645 54.840 -0.119 0.000 0.900 224 L CB 0.061 42.059 42.059 -0.101 0.000 1.146 224 L HN 0.190 nan 8.230 nan 0.000 0.484 225 Q N -0.845 118.842 119.800 -0.189 0.000 2.279 225 Q HA 0.123 4.468 4.340 0.008 0.000 0.256 225 Q C 0.124 176.047 176.000 -0.129 0.000 0.937 225 Q CA -0.286 55.411 55.803 -0.177 0.000 0.933 225 Q CB 1.035 29.684 28.738 -0.149 0.000 1.189 225 Q HN 0.178 nan 8.270 nan 0.000 0.417 226 Y N 1.231 121.551 120.300 0.033 0.000 2.256 226 Y HA -0.294 4.261 4.550 0.008 0.000 0.288 226 Y C 2.246 178.161 175.900 0.024 0.000 1.155 226 Y CA 1.108 59.250 58.100 0.071 0.000 1.203 226 Y CB -0.028 38.444 38.460 0.020 0.000 0.980 226 Y HN 0.818 nan 8.280 nan 0.000 0.530 227 A N -0.320 122.562 122.820 0.104 0.000 1.940 227 A HA -0.230 4.095 4.320 0.008 0.000 0.219 227 A C 2.250 179.793 177.584 -0.069 0.000 1.176 227 A CA 2.260 54.307 52.037 0.017 0.000 0.631 227 A CB -1.194 17.799 19.000 -0.012 0.000 0.814 227 A HN 0.416 nan 8.150 nan 0.000 0.446 228 T N -0.724 113.707 114.554 -0.205 0.000 2.684 228 T HA -0.146 4.208 4.350 0.008 0.000 0.267 228 T C 1.789 176.296 174.700 -0.322 0.000 1.036 228 T CA 1.655 63.503 62.100 -0.420 0.000 1.148 228 T CB -0.442 67.938 68.868 -0.813 0.000 0.863 228 T HN 0.671 nan 8.240 nan 0.000 0.436 229 H N 0.089 119.141 119.070 -0.031 0.000 2.436 229 H HA 0.207 4.768 4.556 0.008 0.000 0.294 229 H C 2.383 177.746 175.328 0.059 0.000 1.048 229 H CA 0.703 56.780 56.048 0.049 0.000 1.353 229 H CB -0.243 29.559 29.762 0.066 0.000 1.414 229 H HN 0.337 nan 8.280 nan 0.000 0.536 230 I N 1.134 121.792 120.570 0.146 0.000 2.179 230 I HA -0.273 3.902 4.170 0.008 0.000 0.242 230 I C 2.653 178.804 176.117 0.057 0.000 1.088 230 I CA 1.458 62.808 61.300 0.084 0.000 1.357 230 I CB -0.113 37.922 38.000 0.059 0.000 1.051 230 I HN 0.109 nan 8.210 nan 0.000 0.409 231 K N 0.837 121.257 120.400 0.033 0.000 2.147 231 K HA -0.097 4.227 4.320 0.008 0.000 0.205 231 K C 1.599 178.232 176.600 0.055 0.000 1.049 231 K CA 1.791 58.093 56.287 0.027 0.000 0.936 231 K CB 0.001 32.501 32.500 -0.001 0.000 0.722 231 K HN 0.128 nan 8.250 nan 0.000 0.446 232 S N 0.689 116.439 115.700 0.084 0.000 2.577 232 S HA 0.032 4.507 4.470 0.008 0.000 0.219 232 S C -0.448 174.240 174.600 0.146 0.000 0.962 232 S CA 0.276 58.554 58.200 0.130 0.000 0.921 232 S CB 0.068 63.394 63.200 0.210 0.000 0.789 232 S HN 0.527 nan 8.310 nan 0.000 0.497 233 D N 1.737 122.219 120.400 0.136 0.000 2.772 233 D HA -0.187 4.458 4.640 0.008 0.000 0.233 233 D C -0.051 176.407 176.300 0.264 0.000 1.143 233 D CA 0.816 54.908 54.000 0.154 0.000 0.700 233 D CB -2.046 38.837 40.800 0.138 0.000 1.076 233 D HN 0.291 nan 8.370 nan 0.000 0.430 234 S N -2.085 113.780 115.700 0.276 0.000 3.587 234 S HA -0.253 4.222 4.470 0.008 0.000 0.337 234 S C 0.891 175.703 174.600 0.354 0.000 1.119 234 S CA 0.907 59.323 58.200 0.360 0.000 0.976 234 S CB -1.481 61.918 63.200 0.332 0.000 0.922 234 S HN 0.598 nan 8.310 nan 0.000 0.503 235 L N -0.723 120.657 121.223 0.261 0.000 3.267 235 L HA 0.318 4.662 4.340 0.008 0.000 0.289 235 L C 1.375 178.367 176.870 0.203 0.000 1.260 235 L CA -0.276 54.675 54.840 0.186 0.000 1.034 235 L CB -0.016 42.091 42.059 0.080 0.000 1.413 235 L HN 0.392 nan 8.230 nan 0.000 0.594 236 Y N 2.024 122.404 120.300 0.133 0.000 2.145 236 Y HA -0.151 4.403 4.550 0.008 0.000 0.286 236 Y C 1.469 177.417 175.900 0.079 0.000 1.145 236 Y CA 1.511 59.653 58.100 0.070 0.000 1.148 236 Y CB 0.266 38.717 38.460 -0.014 0.000 0.981 236 Y HN 0.486 nan 8.280 nan 0.000 0.507 237 N N -1.303 117.396 118.700 -0.001 0.000 3.100 237 N HA 0.143 4.888 4.740 0.008 0.000 0.344 237 N C -0.998 174.431 175.510 -0.135 0.000 1.413 237 N CA -0.230 52.745 53.050 -0.125 0.000 0.752 237 N CB 0.334 38.785 38.487 -0.061 0.000 1.519 237 N HN -0.060 nan 8.380 nan 0.000 0.620 238 T N 2.413 116.776 114.554 -0.318 0.000 2.769 238 T HA 0.275 4.630 4.350 0.008 0.000 0.293 238 T C -2.094 172.452 174.700 -0.257 0.000 0.931 238 T CA -0.487 61.246 62.100 -0.612 0.000 1.139 238 T CB 0.474 68.989 68.868 -0.589 0.000 0.881 238 T HN 0.459 nan 8.240 nan 0.000 0.532 239 P HA 0.292 nan 4.420 nan 0.000 0.276 239 P C -2.743 174.526 177.300 -0.052 0.000 1.261 239 P CA -2.145 60.961 63.100 0.009 0.000 0.800 239 P CB -0.184 31.639 31.700 0.205 0.000 1.066 240 P HA 0.036 nan 4.420 nan 0.000 0.252 240 P C 1.063 178.371 177.300 0.015 0.000 1.727 240 P CA 0.118 63.216 63.100 -0.003 0.000 1.134 240 P CB -0.685 31.020 31.700 0.008 0.000 1.876 241 T N -0.817 113.700 114.554 -0.061 0.000 2.821 241 T HA -0.198 4.156 4.350 0.008 0.000 0.267 241 T C 1.435 176.202 174.700 0.112 0.000 1.046 241 T CA 0.760 62.816 62.100 -0.072 0.000 1.139 241 T CB -1.024 67.598 68.868 -0.410 0.000 0.871 241 T HN 0.112 nan 8.240 nan 0.000 0.454 242 F N 2.203 122.134 119.950 -0.031 0.000 2.206 242 F HA 0.088 4.620 4.527 0.007 0.000 0.298 242 F C 2.510 178.351 175.800 0.068 0.000 1.090 242 F CA 0.870 58.882 58.000 0.020 0.000 1.323 242 F CB -0.405 38.578 39.000 -0.028 0.000 1.028 242 F HN 0.113 nan 8.300 nan 0.000 0.492 243 S N 0.650 116.371 115.700 0.036 0.000 2.382 243 S HA -0.138 4.337 4.470 0.008 0.000 0.228 243 S C 2.103 176.580 174.600 -0.204 0.000 1.027 243 S CA 1.528 59.673 58.200 -0.093 0.000 0.991 243 S CB -0.418 62.757 63.200 -0.042 0.000 0.823 243 S HN 0.387 nan 8.310 nan 0.000 0.469 244 I N 0.129 120.608 120.570 -0.151 0.000 2.353 244 I HA -0.148 4.026 4.170 0.008 0.000 0.248 244 I C 2.222 178.215 176.117 -0.206 0.000 1.119 244 I CA 1.050 62.191 61.300 -0.266 0.000 1.417 244 I CB -0.349 37.569 38.000 -0.138 0.000 1.078 244 I HN 0.284 nan 8.210 nan 0.000 0.421 245 Y N 1.350 121.512 120.300 -0.231 0.000 2.128 245 Y HA -0.311 4.243 4.550 0.007 0.000 0.284 245 Y C 2.544 178.227 175.900 -0.361 0.000 1.154 245 Y CA 1.801 59.728 58.100 -0.288 0.000 1.149 245 Y CB -0.113 38.133 38.460 -0.356 0.000 0.976 245 Y HN 0.007 nan 8.280 nan 0.000 0.505 246 M N -0.512 118.726 119.600 -0.603 0.000 2.175 246 M HA -0.121 4.364 4.480 0.008 0.000 0.264 246 M C 2.251 178.302 176.300 -0.416 0.000 1.063 246 M CA 1.169 56.109 55.300 -0.600 0.000 1.119 246 M CB -1.346 30.960 32.600 -0.490 0.000 1.377 246 M HN 0.527 nan 8.290 nan 0.000 0.415 247 L N 0.638 121.650 121.223 -0.352 0.000 2.012 247 L HA -0.193 4.152 4.340 0.008 0.000 0.210 247 L C 2.650 179.370 176.870 -0.251 0.000 1.073 247 L CA 1.939 56.607 54.840 -0.287 0.000 0.748 247 L CB -0.742 41.105 42.059 -0.355 0.000 0.891 247 L HN 0.190 nan 8.230 nan 0.000 0.431 248 R N 0.002 120.331 120.500 -0.285 0.000 2.096 248 R HA -0.212 4.132 4.340 0.008 0.000 0.240 248 R C 2.063 178.241 176.300 -0.203 0.000 1.139 248 R CA 2.101 58.075 56.100 -0.210 0.000 0.952 248 R CB -0.863 29.314 30.300 -0.205 0.000 0.854 248 R HN 0.502 nan 8.270 nan 0.000 0.436 249 N N 0.109 118.602 118.700 -0.344 0.000 2.104 249 N HA -0.135 4.610 4.740 0.008 0.000 0.190 249 N C 1.835 177.275 175.510 -0.117 0.000 1.024 249 N CA 1.466 54.355 53.050 -0.268 0.000 0.853 249 N CB -0.444 37.798 38.487 -0.410 0.000 1.008 249 N HN 0.038 nan 8.380 nan 0.000 0.424 250 V N 1.170 121.006 119.914 -0.130 0.000 2.343 250 V HA -0.150 3.975 4.120 0.008 0.000 0.247 250 V C 2.241 178.397 176.094 0.104 0.000 1.051 250 V CA 1.147 63.432 62.300 -0.026 0.000 1.036 250 V CB -0.545 31.226 31.823 -0.086 0.000 0.654 250 V HN 0.252 nan 8.190 nan 0.000 0.451 251 L N -0.389 120.844 121.223 0.016 0.000 2.083 251 L HA -0.177 4.167 4.340 0.008 0.000 0.209 251 L C 2.377 179.278 176.870 0.051 0.000 1.083 251 L CA 1.473 56.335 54.840 0.036 0.000 0.752 251 L CB -0.737 41.318 42.059 -0.007 0.000 0.899 251 L HN 0.314 nan 8.230 nan 0.000 0.433 252 D N -0.713 119.711 120.400 0.040 0.000 2.144 252 D HA -0.236 4.408 4.640 0.008 0.000 0.199 252 D C 1.770 178.123 176.300 0.089 0.000 0.984 252 D CA 1.094 55.119 54.000 0.043 0.000 0.834 252 D CB -0.106 40.710 40.800 0.028 0.000 0.955 252 D HN 0.433 nan 8.370 nan 0.000 0.465 253 W N 1.488 122.757 121.300 -0.053 0.000 2.379 253 W HA -0.090 4.574 4.660 0.006 0.000 0.307 253 W C 2.102 178.604 176.519 -0.029 0.000 1.200 253 W CA 1.041 58.362 57.345 -0.039 0.000 1.297 253 W CB -0.431 29.003 29.460 -0.044 0.000 1.140 253 W HN -0.136 nan 8.180 nan 0.000 0.507 254 I N 0.842 121.438 120.570 0.044 0.000 2.226 254 I HA -0.327 3.847 4.170 0.008 0.000 0.245 254 I C 2.558 178.562 176.117 -0.189 0.000 1.100 254 I CA 1.867 63.062 61.300 -0.175 0.000 1.374 254 I CB -0.739 37.280 38.000 0.033 0.000 1.057 254 I HN -0.022 nan 8.210 nan 0.000 0.413 255 K N 0.985 121.330 120.400 -0.092 0.000 2.026 255 K HA -0.235 4.090 4.320 0.008 0.000 0.208 255 K C 1.643 178.172 176.600 -0.118 0.000 1.048 255 K CA 1.976 58.214 56.287 -0.083 0.000 0.929 255 K CB -0.043 32.433 32.500 -0.040 0.000 0.713 255 K HN 0.175 nan 8.250 nan 0.000 0.439 256 D N 0.721 121.038 120.400 -0.137 0.000 2.218 256 D HA -0.139 4.506 4.640 0.008 0.000 0.204 256 D C 1.665 177.839 176.300 -0.211 0.000 0.976 256 D CA 1.062 54.977 54.000 -0.143 0.000 0.853 256 D CB -0.013 40.718 40.800 -0.116 0.000 0.939 256 D HN 0.375 nan 8.370 nan 0.000 0.481 257 L N -3.902 117.116 121.223 -0.341 0.000 2.558 257 L HA 0.465 4.810 4.340 0.008 0.000 0.225 257 L C 1.368 178.107 176.870 -0.219 0.000 1.128 257 L CA 0.824 55.458 54.840 -0.344 0.000 0.868 257 L CB 0.230 41.947 42.059 -0.570 0.000 1.006 257 L HN 0.020 nan 8.230 nan 0.000 0.454 258 G N -2.201 106.495 108.800 -0.172 0.000 2.198 258 G HA2 0.283 4.248 3.960 0.008 0.000 0.156 258 G HA3 0.283 4.248 3.960 0.008 0.000 0.156 258 G C 0.704 175.547 174.900 -0.095 0.000 1.012 258 G CA -0.373 44.660 45.100 -0.111 0.000 0.692 258 G HN 1.263 nan 8.290 nan 0.000 0.492 259 G N -0.588 108.144 108.800 -0.113 0.000 2.615 259 G HA2 0.297 4.262 3.960 0.008 0.000 0.218 259 G HA3 0.297 4.262 3.960 0.008 0.000 0.218 259 G C 1.173 176.038 174.900 -0.059 0.000 1.339 259 G CA 1.310 46.365 45.100 -0.075 0.000 0.884 259 G HN 1.819 nan 8.290 nan 0.000 0.559 260 A N -0.998 121.803 122.820 -0.032 0.000 1.968 260 A HA 0.202 4.526 4.320 0.008 0.000 0.217 260 A C 2.069 179.649 177.584 -0.006 0.000 1.169 260 A CA 2.343 54.373 52.037 -0.012 0.000 0.638 260 A CB -0.393 18.606 19.000 -0.001 0.000 0.812 260 A HN 0.795 nan 8.150 nan 0.000 0.446 261 E N -0.132 120.060 120.200 -0.012 0.000 2.107 261 E HA 0.051 4.405 4.350 0.008 0.000 0.191 261 E C 2.222 178.814 176.600 -0.014 0.000 0.982 261 E CA 0.947 57.344 56.400 -0.006 0.000 0.809 261 E CB -0.252 29.444 29.700 -0.006 0.000 0.756 261 E HN 0.586 nan 8.360 nan 0.000 0.459 262 A N 0.734 123.533 122.820 -0.036 0.000 1.898 262 A HA -0.138 4.186 4.320 0.008 0.000 0.216 262 A C 2.189 179.743 177.584 -0.050 0.000 1.181 262 A CA 0.949 52.955 52.037 -0.052 0.000 0.620 262 A CB -0.447 18.501 19.000 -0.086 0.000 0.819 262 A HN 0.250 nan 8.150 nan 0.000 0.442 263 I N -0.436 120.101 120.570 -0.054 0.000 2.394 263 I HA -0.141 4.033 4.170 0.008 0.000 0.251 263 I C 2.592 178.723 176.117 0.023 0.000 1.136 263 I CA 1.145 62.429 61.300 -0.026 0.000 1.425 263 I CB -0.079 37.914 38.000 -0.012 0.000 1.079 263 I HN 0.301 nan 8.210 nan 0.000 0.425 264 A N 0.158 122.993 122.820 0.025 0.000 1.902 264 A HA -0.236 4.089 4.320 0.008 0.000 0.217 264 A C 2.321 179.930 177.584 0.040 0.000 1.181 264 A CA 1.697 53.760 52.037 0.043 0.000 0.623 264 A CB -0.514 18.510 19.000 0.040 0.000 0.818 264 A HN 0.382 nan 8.150 nan 0.000 0.443 265 K N -0.794 119.620 120.400 0.023 0.000 2.057 265 K HA -0.224 4.100 4.320 0.008 0.000 0.207 265 K C 2.392 179.011 176.600 0.032 0.000 1.049 265 K CA 1.717 58.018 56.287 0.023 0.000 0.931 265 K CB -0.161 32.344 32.500 0.008 0.000 0.714 265 K HN 0.703 nan 8.250 nan 0.000 0.440 266 Q N 0.829 120.647 119.800 0.030 0.000 2.119 266 Q HA -0.153 4.192 4.340 0.008 0.000 0.201 266 Q C 1.627 177.668 176.000 0.068 0.000 0.972 266 Q CA 1.391 57.222 55.803 0.046 0.000 0.847 266 Q CB 0.120 28.886 28.738 0.046 0.000 0.903 266 Q HN 0.228 nan 8.270 nan 0.000 0.433 267 N N 0.612 119.358 118.700 0.077 0.000 2.188 267 N HA -0.139 4.606 4.740 0.008 0.000 0.184 267 N C 1.342 176.908 175.510 0.094 0.000 1.018 267 N CA 1.369 54.477 53.050 0.096 0.000 0.858 267 N CB -0.085 38.467 38.487 0.108 0.000 0.989 267 N HN 0.386 nan 8.380 nan 0.000 0.426 268 E N 0.328 120.576 120.200 0.081 0.000 2.150 268 E HA -0.181 4.174 4.350 0.008 0.000 0.193 268 E C 1.584 178.232 176.600 0.080 0.000 0.985 268 E CA 0.755 57.205 56.400 0.083 0.000 0.814 268 E CB 0.057 29.795 29.700 0.063 0.000 0.752 268 E HN 0.297 nan 8.360 nan 0.000 0.466 269 E N 1.630 121.870 120.200 0.065 0.000 2.072 269 E HA -0.171 4.184 4.350 0.008 0.000 0.191 269 E C 1.600 178.238 176.600 0.062 0.000 0.985 269 E CA 1.413 57.847 56.400 0.058 0.000 0.801 269 E CB 0.073 29.801 29.700 0.047 0.000 0.750 269 E HN 0.040 nan 8.360 nan 0.000 0.452 270 K N -0.033 120.409 120.400 0.070 0.000 2.032 270 K HA -0.074 4.251 4.320 0.008 0.000 0.209 270 K C 2.158 178.790 176.600 0.054 0.000 1.048 270 K CA 1.516 57.844 56.287 0.069 0.000 0.927 270 K CB -0.328 32.222 32.500 0.082 0.000 0.712 270 K HN 0.217 nan 8.250 nan 0.000 0.441 271 A N 1.536 124.405 122.820 0.081 0.000 1.898 271 A HA -0.218 4.107 4.320 0.008 0.000 0.216 271 A C 2.039 179.705 177.584 0.137 0.000 1.181 271 A CA 1.743 53.834 52.037 0.091 0.000 0.620 271 A CB -0.424 18.716 19.000 0.233 0.000 0.819 271 A HN 0.274 nan 8.150 nan 0.000 0.442 272 K N -0.097 120.388 120.400 0.141 0.000 2.063 272 K HA -0.148 4.177 4.320 0.008 0.000 0.208 272 K C 1.777 178.416 176.600 0.066 0.000 1.048 272 K CA 1.789 58.150 56.287 0.124 0.000 0.928 272 K CB -0.378 32.170 32.500 0.081 0.000 0.713 272 K HN 0.488 nan 8.250 nan 0.000 0.442 273 I N 1.038 121.625 120.570 0.028 0.000 2.163 273 I HA -0.312 3.863 4.170 0.008 0.000 0.243 273 I C 2.246 178.321 176.117 -0.070 0.000 1.085 273 I CA 1.351 62.645 61.300 -0.010 0.000 1.347 273 I CB -0.193 37.806 38.000 -0.002 0.000 1.044 273 I HN 0.220 nan 8.210 nan 0.000 0.408 274 I N -0.899 119.592 120.570 -0.132 0.000 2.333 274 I HA -0.252 3.923 4.170 0.008 0.000 0.246 274 I C 2.361 178.302 176.117 -0.293 0.000 1.106 274 I CA 1.457 62.583 61.300 -0.289 0.000 1.411 274 I CB -0.482 37.285 38.000 -0.389 0.000 1.082 274 I HN 0.147 nan 8.210 nan 0.000 0.420 275 Y N 1.169 121.411 120.300 -0.096 0.000 2.242 275 Y HA -0.230 4.325 4.550 0.009 0.000 0.291 275 Y C 2.357 178.214 175.900 -0.072 0.000 1.137 275 Y CA 0.928 58.981 58.100 -0.080 0.000 1.181 275 Y CB -0.224 38.218 38.460 -0.031 0.000 0.989 275 Y HN 0.162 nan 8.280 nan 0.000 0.527 276 D N -0.717 119.738 120.400 0.092 0.000 2.144 276 D HA -0.142 4.503 4.640 0.008 0.000 0.199 276 D C 2.074 178.373 176.300 -0.000 0.000 0.984 276 D CA 1.694 55.719 54.000 0.042 0.000 0.834 276 D CB -0.449 40.367 40.800 0.027 0.000 0.955 276 D HN 0.259 nan 8.370 nan 0.000 0.465 277 T N 0.758 115.276 114.554 -0.060 0.000 2.746 277 T HA -0.064 4.291 4.350 0.008 0.000 0.267 277 T C 2.215 176.871 174.700 -0.075 0.000 1.039 277 T CA 0.547 62.589 62.100 -0.098 0.000 1.142 277 T CB -0.142 68.604 68.868 -0.204 0.000 0.866 277 T HN 0.155 nan 8.240 nan 0.000 0.444 278 I N 1.262 121.752 120.570 -0.133 0.000 2.179 278 I HA -0.168 4.007 4.170 0.008 0.000 0.242 278 I C 2.238 178.391 176.117 0.060 0.000 1.088 278 I CA 1.220 62.491 61.300 -0.050 0.000 1.357 278 I CB -0.300 37.641 38.000 -0.099 0.000 1.051 278 I HN 0.126 nan 8.210 nan 0.000 0.409 279 D N 0.578 121.010 120.400 0.054 0.000 2.178 279 D HA -0.143 4.502 4.640 0.008 0.000 0.202 279 D C 1.776 178.104 176.300 0.048 0.000 0.974 279 D CA 1.060 55.094 54.000 0.055 0.000 0.841 279 D CB -0.157 40.671 40.800 0.046 0.000 0.953 279 D HN 0.430 nan 8.370 nan 0.000 0.478 280 E N 0.092 120.318 120.200 0.043 0.000 2.489 280 E HA -0.009 4.346 4.350 0.008 0.000 0.193 280 E C 1.350 177.982 176.600 0.053 0.000 1.057 280 E CA -0.012 56.410 56.400 0.037 0.000 0.866 280 E CB 0.215 29.928 29.700 0.023 0.000 0.916 280 E HN 0.129 nan 8.360 nan 0.000 0.500 281 S N -0.048 115.708 115.700 0.093 0.000 2.593 281 S HA -0.007 4.467 4.470 0.008 0.000 0.217 281 S C 0.327 174.988 174.600 0.101 0.000 0.966 281 S CA -0.105 58.173 58.200 0.131 0.000 0.914 281 S CB -0.412 62.968 63.200 0.299 0.000 0.776 281 S HN 0.298 nan 8.310 nan 0.000 0.523 282 N N 0.935 119.677 118.700 0.071 0.000 2.740 282 N HA -0.170 4.575 4.740 0.008 0.000 0.248 282 N C 0.689 176.238 175.510 0.065 0.000 1.062 282 N CA 0.233 53.315 53.050 0.054 0.000 0.704 282 N CB -1.548 36.962 38.487 0.039 0.000 0.968 282 N HN 0.848 nan 8.380 nan 0.000 0.547 283 G N -1.169 107.673 108.800 0.070 0.000 2.179 283 G HA2 -0.407 3.558 3.960 0.008 0.000 0.260 283 G HA3 -0.407 3.558 3.960 0.008 0.000 0.260 283 G C 0.579 175.495 174.900 0.026 0.000 0.977 283 G CA 0.458 45.586 45.100 0.046 0.000 0.641 283 G HN 0.461 nan 8.290 nan 0.000 0.533 284 F N 0.732 120.611 119.950 -0.118 0.000 2.146 284 F HA 0.310 4.842 4.527 0.008 0.000 0.298 284 F C 1.175 176.720 175.800 -0.425 0.000 1.096 284 F CA 1.091 58.922 58.000 -0.282 0.000 1.275 284 F CB 0.062 38.829 39.000 -0.388 0.000 1.008 284 F HN 0.235 nan 8.300 nan 0.000 0.480 285 Y N -0.309 120.053 120.300 0.104 0.000 2.360 285 Y HA 0.536 5.091 4.550 0.008 0.000 0.337 285 Y C -0.545 175.366 175.900 0.018 0.000 1.039 285 Y CA -1.244 56.858 58.100 0.004 0.000 1.109 285 Y CB 1.504 39.905 38.460 -0.098 0.000 1.201 285 Y HN -0.456 nan 8.280 nan 0.000 0.458 286 V N 2.824 122.860 119.914 0.203 0.000 2.483 286 V HA 0.547 4.672 4.120 0.008 0.000 0.297 286 V C 0.299 176.523 176.094 0.217 0.000 1.027 286 V CA -0.975 61.416 62.300 0.152 0.000 0.855 286 V CB 1.568 33.441 31.823 0.083 0.000 0.995 286 V HN 0.979 nan 8.190 nan 0.000 0.424 287 G N 1.400 110.322 108.800 0.204 0.000 2.467 287 G HA2 0.214 4.179 3.960 0.008 0.000 0.257 287 G HA3 0.214 4.179 3.960 0.008 0.000 0.257 287 G C 0.684 175.720 174.900 0.227 0.000 1.227 287 G CA -0.080 45.179 45.100 0.266 0.000 0.835 287 G HN 0.893 nan 8.290 nan 0.000 0.556 288 H N 1.678 120.859 119.070 0.184 0.000 2.403 288 H HA 0.145 4.705 4.556 0.008 0.000 0.298 288 H C 1.439 176.859 175.328 0.153 0.000 1.059 288 H CA 0.954 57.095 56.048 0.156 0.000 1.363 288 H CB 0.143 30.004 29.762 0.164 0.000 1.410 288 H HN 0.502 nan 8.280 nan 0.000 0.528 289 A N 1.562 124.460 122.820 0.129 0.000 2.388 289 A HA 0.145 4.469 4.320 0.008 0.000 0.257 289 A C 0.063 177.629 177.584 -0.029 0.000 1.095 289 A CA -0.345 51.725 52.037 0.054 0.000 0.791 289 A CB 0.235 19.340 19.000 0.175 0.000 1.029 289 A HN 0.579 nan 8.150 nan 0.000 0.489 290 E N 0.977 121.140 120.200 -0.063 0.000 2.413 290 E HA 0.007 4.362 4.350 0.008 0.000 0.263 290 E C 0.701 177.257 176.600 -0.074 0.000 1.015 290 E CA -0.092 56.270 56.400 -0.065 0.000 0.916 290 E CB 0.634 30.295 29.700 -0.065 0.000 0.947 290 E HN 0.615 nan 8.360 nan 0.000 0.440 291 K N 1.939 122.285 120.400 -0.091 0.000 2.074 291 K HA -0.190 4.134 4.320 0.008 0.000 0.209 291 K C 1.884 178.401 176.600 -0.139 0.000 1.048 291 K CA 1.450 57.655 56.287 -0.137 0.000 0.926 291 K CB -0.289 32.143 32.500 -0.112 0.000 0.713 291 K HN 0.688 nan 8.250 nan 0.000 0.444 292 G N 0.248 108.985 108.800 -0.104 0.000 2.559 292 G HA2 -0.149 3.815 3.960 0.008 0.000 0.216 292 G HA3 -0.149 3.815 3.960 0.008 0.000 0.216 292 G C 1.159 176.001 174.900 -0.097 0.000 1.126 292 G CA 0.507 45.545 45.100 -0.102 0.000 0.778 292 G HN 0.179 nan 8.290 nan 0.000 0.543 293 S N -0.576 115.076 115.700 -0.080 0.000 2.629 293 S HA 0.260 4.734 4.470 0.008 0.000 0.236 293 S C 0.808 175.405 174.600 -0.004 0.000 1.010 293 S CA -0.678 57.495 58.200 -0.046 0.000 0.981 293 S CB 0.554 63.736 63.200 -0.029 0.000 0.919 293 S HN 0.305 nan 8.310 nan 0.000 0.514 294 R N 2.527 122.991 120.500 -0.061 0.000 2.502 294 R HA 0.095 4.440 4.340 0.008 0.000 0.292 294 R C 0.413 176.762 176.300 0.082 0.000 0.998 294 R CA 0.169 56.235 56.100 -0.057 0.000 1.056 294 R CB 0.284 30.298 30.300 -0.477 0.000 0.939 294 R HN 0.151 nan 8.270 nan 0.000 0.411 295 S N 2.738 118.577 115.700 0.232 0.000 2.564 295 S HA 0.075 4.550 4.470 0.008 0.000 0.278 295 S C 1.314 176.099 174.600 0.309 0.000 1.333 295 S CA -0.579 57.770 58.200 0.249 0.000 1.048 295 S CB 0.559 63.912 63.200 0.256 0.000 0.900 295 S HN 0.567 nan 8.310 nan 0.000 0.505 296 L N 4.083 125.447 121.223 0.236 0.000 2.558 296 L HA 0.090 4.435 4.340 0.008 0.000 0.225 296 L C 1.749 178.728 176.870 0.182 0.000 1.128 296 L CA 0.180 55.153 54.840 0.223 0.000 0.868 296 L CB -0.225 41.936 42.059 0.170 0.000 1.006 296 L HN 0.662 nan 8.230 nan 0.000 0.454 297 M N -0.991 118.721 119.600 0.187 0.000 2.800 297 M HA 0.152 4.637 4.480 0.008 0.000 0.257 297 M C -0.139 176.192 176.300 0.051 0.000 1.309 297 M CA 0.727 56.128 55.300 0.167 0.000 1.202 297 M CB -0.130 32.645 32.600 0.292 0.000 1.273 297 M HN 0.110 nan 8.290 nan 0.000 0.528 298 N N 0.329 119.097 118.700 0.114 0.000 2.491 298 N HA 0.373 5.118 4.740 0.008 0.000 0.274 298 N C -1.189 174.390 175.510 0.114 0.000 1.023 298 N CA -0.179 52.916 53.050 0.075 0.000 0.902 298 N CB 2.559 41.122 38.487 0.127 0.000 1.267 298 N HN -0.199 nan 8.380 nan 0.000 0.503 299 V N 1.800 121.745 119.914 0.053 0.000 2.348 299 V HA 0.398 4.522 4.120 0.008 0.000 0.270 299 V C 0.295 176.488 176.094 0.164 0.000 1.037 299 V CA -0.585 61.737 62.300 0.038 0.000 0.872 299 V CB 0.479 32.154 31.823 -0.246 0.000 1.002 299 V HN 0.750 nan 8.190 nan 0.000 0.464 300 T N 3.223 117.909 114.554 0.220 0.000 2.829 300 T HA 0.859 5.213 4.350 0.008 0.000 0.282 300 T C -0.718 174.164 174.700 0.303 0.000 0.990 300 T CA -0.516 61.684 62.100 0.167 0.000 1.028 300 T CB 1.342 70.271 68.868 0.100 0.000 0.951 300 T HN 0.677 nan 8.240 nan 0.000 0.460 301 F N 0.123 120.084 119.950 0.017 0.000 2.741 301 F HA 0.745 5.276 4.527 0.007 0.000 0.311 301 F C -1.561 174.230 175.800 -0.015 0.000 1.149 301 F CA -1.365 56.646 58.000 0.018 0.000 0.930 301 F CB 1.037 40.020 39.000 -0.029 0.000 1.312 301 F HN 0.814 nan 8.300 nan 0.000 0.450 302 N N 0.516 119.291 118.700 0.125 0.000 2.455 302 N HA 0.714 5.459 4.740 0.008 0.000 0.278 302 N C -2.030 173.505 175.510 0.041 0.000 1.291 302 N CA -0.824 52.215 53.050 -0.018 0.000 0.780 302 N CB 2.017 40.486 38.487 -0.030 0.000 1.520 302 N HN 0.679 nan 8.380 nan 0.000 0.486 303 L N 0.224 121.393 121.223 -0.090 0.000 2.567 303 L HA 0.492 4.836 4.340 0.008 0.000 0.238 303 L C 1.941 178.663 176.870 -0.247 0.000 1.168 303 L CA -0.544 54.133 54.840 -0.271 0.000 0.817 303 L CB 0.340 42.202 42.059 -0.329 0.000 1.409 303 L HN 0.615 nan 8.230 nan 0.000 0.502 304 R N -0.211 120.074 120.500 -0.357 0.000 2.189 304 R HA -0.044 4.301 4.340 0.008 0.000 0.223 304 R C -0.453 175.771 176.300 -0.125 0.000 1.092 304 R CA 0.838 56.809 56.100 -0.214 0.000 0.989 304 R CB -0.347 29.818 30.300 -0.225 0.000 0.876 304 R HN 0.827 nan 8.270 nan 0.000 0.457 305 N N -2.364 116.267 118.700 -0.115 0.000 2.934 305 N HA -0.014 4.730 4.740 0.008 0.000 0.253 305 N C -0.031 175.454 175.510 -0.042 0.000 1.466 305 N CA -0.675 52.339 53.050 -0.060 0.000 0.858 305 N CB 0.597 39.060 38.487 -0.041 0.000 1.459 305 N HN -0.364 nan 8.380 nan 0.000 0.532 306 E N 0.019 120.205 120.200 -0.024 0.000 2.110 306 E HA -0.207 4.148 4.350 0.008 0.000 0.193 306 E C 1.186 177.788 176.600 0.004 0.000 0.988 306 E CA 1.630 58.021 56.400 -0.014 0.000 0.804 306 E CB -0.069 29.625 29.700 -0.010 0.000 0.745 306 E HN 0.735 nan 8.360 nan 0.000 0.458 307 E N -0.260 119.949 120.200 0.015 0.000 2.106 307 E HA -0.158 4.197 4.350 0.008 0.000 0.192 307 E C 2.098 178.745 176.600 0.079 0.000 0.984 307 E CA 0.891 57.315 56.400 0.040 0.000 0.806 307 E CB -0.121 29.602 29.700 0.037 0.000 0.750 307 E HN 0.329 nan 8.360 nan 0.000 0.458 308 L N 0.976 122.244 121.223 0.074 0.000 2.093 308 L HA -0.172 4.172 4.340 0.008 0.000 0.208 308 L C 2.442 179.391 176.870 0.132 0.000 1.085 308 L CA 0.773 55.704 54.840 0.151 0.000 0.755 308 L CB -0.501 41.585 42.059 0.045 0.000 0.904 308 L HN 0.163 nan 8.230 nan 0.000 0.435 309 N N -0.283 118.439 118.700 0.037 0.000 2.036 309 N HA -0.213 4.531 4.740 0.008 0.000 0.195 309 N C 1.920 177.469 175.510 0.066 0.000 1.037 309 N CA 1.290 54.354 53.050 0.024 0.000 0.855 309 N CB -0.195 38.276 38.487 -0.026 0.000 1.033 309 N HN 0.282 nan 8.380 nan 0.000 0.423 310 Q N 0.721 120.550 119.800 0.048 0.000 2.084 310 Q HA -0.107 4.238 4.340 0.008 0.000 0.202 310 Q C 2.037 178.073 176.000 0.059 0.000 0.978 310 Q CA 1.187 57.013 55.803 0.039 0.000 0.844 310 Q CB -0.323 28.435 28.738 0.033 0.000 0.898 310 Q HN 0.582 nan 8.270 nan 0.000 0.426 311 Q N -0.540 119.338 119.800 0.129 0.000 2.084 311 Q HA -0.146 4.198 4.340 0.008 0.000 0.202 311 Q C 1.887 177.921 176.000 0.056 0.000 0.978 311 Q CA 1.186 57.110 55.803 0.202 0.000 0.844 311 Q CB -0.247 28.748 28.738 0.428 0.000 0.898 311 Q HN 0.269 nan 8.270 nan 0.000 0.426 312 F N 1.185 120.923 119.950 -0.352 0.000 2.069 312 F HA -0.231 4.301 4.527 0.008 0.000 0.298 312 F C 1.730 177.310 175.800 -0.366 0.000 1.113 312 F CA 1.447 58.965 58.000 -0.804 0.000 1.214 312 F CB -0.191 38.432 39.000 -0.629 0.000 0.978 312 F HN -0.033 nan 8.300 nan 0.000 0.474 313 L N -0.273 120.796 121.223 -0.257 0.000 2.141 313 L HA -0.140 4.204 4.340 0.008 0.000 0.209 313 L C 2.755 179.492 176.870 -0.221 0.000 1.094 313 L CA 0.953 55.625 54.840 -0.280 0.000 0.763 313 L CB -1.091 40.919 42.059 -0.081 0.000 0.908 313 L HN 0.275 nan 8.230 nan 0.000 0.437 314 A N 0.368 123.111 122.820 -0.129 0.000 1.902 314 A HA -0.257 4.068 4.320 0.008 0.000 0.217 314 A C 2.310 179.852 177.584 -0.071 0.000 1.181 314 A CA 2.047 54.047 52.037 -0.061 0.000 0.623 314 A CB -0.372 18.628 19.000 0.000 0.000 0.818 314 A HN 0.253 nan 8.150 nan 0.000 0.443 315 K N 0.241 120.570 120.400 -0.118 0.000 2.057 315 K HA 0.058 4.383 4.320 0.008 0.000 0.206 315 K C 1.974 178.499 176.600 -0.125 0.000 1.050 315 K CA 1.603 57.850 56.287 -0.067 0.000 0.935 315 K CB -0.585 31.922 32.500 0.012 0.000 0.715 315 K HN 0.297 nan 8.250 nan 0.000 0.439 316 A N 1.280 123.880 122.820 -0.368 0.000 1.865 316 A HA -0.250 4.074 4.320 0.008 0.000 0.217 316 A C 2.170 179.805 177.584 0.085 0.000 1.191 316 A CA 2.209 54.067 52.037 -0.299 0.000 0.623 316 A CB -0.723 17.886 19.000 -0.651 0.000 0.826 316 A HN 0.479 nan 8.150 nan 0.000 0.444 317 K N 0.049 120.451 120.400 0.004 0.000 2.097 317 K HA -0.203 4.122 4.320 0.008 0.000 0.206 317 K C 2.043 178.695 176.600 0.085 0.000 1.049 317 K CA 1.677 58.007 56.287 0.071 0.000 0.933 317 K CB -0.200 32.313 32.500 0.022 0.000 0.717 317 K HN 0.680 nan 8.250 nan 0.000 0.442 318 E N -0.012 120.226 120.200 0.065 0.000 2.204 318 E HA -0.184 4.170 4.350 0.008 0.000 0.194 318 E C 1.134 177.794 176.600 0.100 0.000 0.989 318 E CA 0.792 57.232 56.400 0.068 0.000 0.824 318 E CB 0.150 29.884 29.700 0.056 0.000 0.756 318 E HN 0.332 nan 8.360 nan 0.000 0.477 319 Q N -0.283 119.620 119.800 0.171 0.000 2.322 319 Q HA 0.108 4.453 4.340 0.008 0.000 0.203 319 Q C 0.884 176.996 176.000 0.186 0.000 0.923 319 Q CA 0.753 56.693 55.803 0.228 0.000 0.949 319 Q CB 1.115 30.075 28.738 0.370 0.000 1.039 319 Q HN 0.542 nan 8.270 nan 0.000 0.496 320 G N 0.532 109.406 108.800 0.123 0.000 2.176 320 G HA2 -0.243 3.722 3.960 0.008 0.000 0.232 320 G HA3 -0.243 3.722 3.960 0.008 0.000 0.232 320 G C -0.190 174.713 174.900 0.006 0.000 0.986 320 G CA -0.489 44.602 45.100 -0.015 0.000 0.643 320 G HN 0.275 nan 8.290 nan 0.000 0.522 321 F N 0.647 120.739 119.950 0.237 0.000 2.427 321 F HA 0.576 5.108 4.527 0.009 0.000 0.352 321 F C 0.760 176.665 175.800 0.175 0.000 1.100 321 F CA -0.497 57.677 58.000 0.290 0.000 1.191 321 F CB 1.670 40.764 39.000 0.158 0.000 1.128 321 F HN -0.024 nan 8.300 nan 0.000 0.533 322 V N 2.086 122.221 119.914 0.369 0.000 2.555 322 V HA 0.666 4.790 4.120 0.008 0.000 0.302 322 V C 0.479 176.725 176.094 0.252 0.000 1.038 322 V CA -0.329 62.107 62.300 0.227 0.000 0.887 322 V CB 1.131 33.034 31.823 0.133 0.000 0.991 322 V HN 0.973 nan 8.190 nan 0.000 0.434 323 G N 3.385 112.285 108.800 0.166 0.000 2.157 323 G HA2 -0.210 3.755 3.960 0.008 0.000 0.239 323 G HA3 -0.210 3.755 3.960 0.008 0.000 0.239 323 G C 0.534 175.504 174.900 0.116 0.000 0.982 323 G CA 0.339 45.526 45.100 0.145 0.000 0.650 323 G HN 0.626 nan 8.290 nan 0.000 0.527 324 L N -0.032 121.238 121.223 0.078 0.000 2.395 324 L HA 0.126 4.471 4.340 0.008 0.000 0.218 324 L C 1.319 178.155 176.870 -0.055 0.000 1.130 324 L CA 0.095 54.926 54.840 -0.014 0.000 0.826 324 L CB -0.338 41.672 42.059 -0.082 0.000 0.941 324 L HN 0.198 nan 8.230 nan 0.000 0.451 325 N N 0.859 119.539 118.700 -0.033 0.000 2.412 325 N HA 0.088 4.833 4.740 0.008 0.000 0.258 325 N C 0.590 176.062 175.510 -0.063 0.000 1.236 325 N CA 0.471 53.487 53.050 -0.056 0.000 0.882 325 N CB 0.569 39.033 38.487 -0.038 0.000 1.066 325 N HN 0.112 nan 8.380 nan 0.000 0.465 326 G N 0.822 109.561 108.800 -0.102 0.000 2.664 326 G HA2 -0.087 3.878 3.960 0.008 0.000 0.242 326 G HA3 -0.087 3.878 3.960 0.008 0.000 0.242 326 G C -0.167 174.711 174.900 -0.036 0.000 1.225 326 G CA -0.322 44.727 45.100 -0.086 0.000 0.849 326 G HN 0.667 nan 8.290 nan 0.000 0.581 327 H N 0.848 119.859 119.070 -0.099 0.000 3.038 327 H HA -0.050 4.510 4.556 0.008 0.000 0.338 327 H C 2.048 177.321 175.328 -0.091 0.000 1.041 327 H CA 0.471 56.470 56.048 -0.081 0.000 1.394 327 H CB 0.711 30.404 29.762 -0.116 0.000 1.357 327 H HN 0.672 nan 8.280 nan 0.000 0.600 328 R N 2.064 122.235 120.500 -0.548 0.000 2.127 328 R HA -0.139 4.206 4.340 0.008 0.000 0.238 328 R C 1.684 177.917 176.300 -0.112 0.000 1.134 328 R CA 1.671 57.606 56.100 -0.275 0.000 0.975 328 R CB -0.580 29.550 30.300 -0.284 0.000 0.865 328 R HN 0.552 nan 8.270 nan 0.000 0.447 329 S N 0.731 116.452 115.700 0.035 0.000 2.447 329 S HA -0.063 4.412 4.470 0.008 0.000 0.233 329 S C 1.938 176.559 174.600 0.036 0.000 1.006 329 S CA 0.853 59.122 58.200 0.114 0.000 0.957 329 S CB 0.002 63.338 63.200 0.227 0.000 0.773 329 S HN 0.418 nan 8.310 nan 0.000 0.507 330 V N -3.522 116.384 119.914 -0.014 0.000 3.485 330 V HA 0.637 4.761 4.120 0.008 0.000 0.280 330 V C 1.249 177.294 176.094 -0.081 0.000 1.495 330 V CA 0.035 62.282 62.300 -0.088 0.000 1.018 330 V CB -0.770 30.887 31.823 -0.277 0.000 0.818 330 V HN 0.767 nan 8.190 nan 0.000 0.436 331 G N 0.954 109.709 108.800 -0.075 0.000 2.575 331 G HA2 0.212 4.177 3.960 0.008 0.000 0.267 331 G HA3 0.212 4.177 3.960 0.008 0.000 0.267 331 G C 1.101 175.934 174.900 -0.111 0.000 1.264 331 G CA 0.580 45.631 45.100 -0.081 0.000 0.935 331 G HN 2.397 nan 8.290 nan 0.000 0.568 332 G N -2.195 106.537 108.800 -0.114 0.000 2.569 332 G HA2 0.105 4.069 3.960 0.008 0.000 0.259 332 G HA3 0.105 4.069 3.960 0.008 0.000 0.259 332 G C 0.396 175.145 174.900 -0.252 0.000 1.263 332 G CA 0.965 45.959 45.100 -0.176 0.000 0.928 332 G HN 2.319 nan 8.290 nan 0.000 0.572 333 C N -0.587 118.440 119.300 -0.455 0.000 2.707 333 C HA 0.920 5.384 4.460 0.008 0.000 0.313 333 C C 0.369 175.056 174.990 -0.505 0.000 1.209 333 C CA -0.568 58.103 59.018 -0.578 0.000 1.635 333 C CB 1.770 28.839 27.740 -1.119 0.000 2.206 333 C HN 0.980 nan 8.230 nan 0.000 0.485 334 R N 1.216 121.550 120.500 -0.278 0.000 2.502 334 R HA 0.622 4.967 4.340 0.008 0.000 0.298 334 R C -1.110 175.162 176.300 -0.047 0.000 1.018 334 R CA -0.087 55.942 56.100 -0.118 0.000 0.899 334 R CB 1.146 31.422 30.300 -0.040 0.000 1.181 334 R HN 0.949 nan 8.270 nan 0.000 0.444 335 A N 3.200 126.025 122.820 0.008 0.000 2.280 335 A HA 0.398 4.723 4.320 0.008 0.000 0.320 335 A C -0.596 177.035 177.584 0.079 0.000 1.366 335 A CA -0.457 51.581 52.037 0.001 0.000 0.938 335 A CB 1.016 19.944 19.000 -0.121 0.000 1.157 335 A HN 0.654 nan 8.150 nan 0.000 0.536 336 S N 2.300 118.057 115.700 0.095 0.000 2.439 336 S HA 0.384 4.859 4.470 0.008 0.000 0.282 336 S C 0.486 174.974 174.600 -0.187 0.000 1.170 336 S CA -0.306 57.764 58.200 -0.216 0.000 1.054 336 S CB 0.015 62.976 63.200 -0.398 0.000 0.956 336 S HN 0.709 nan 8.310 nan 0.000 0.490 337 I N 0.493 120.920 120.570 -0.239 0.000 3.137 337 I HA 0.401 4.576 4.170 0.008 0.000 0.343 337 I C -0.454 175.638 176.117 -0.042 0.000 1.394 337 I CA -0.864 60.392 61.300 -0.074 0.000 0.952 337 I CB -0.408 37.630 38.000 0.063 0.000 1.921 337 I HN 0.443 nan 8.210 nan 0.000 0.530 338 Y N 0.711 121.056 120.300 0.075 0.000 2.379 338 Y HA 0.008 4.562 4.550 0.008 0.000 0.354 338 Y C 1.810 177.748 175.900 0.064 0.000 1.269 338 Y CA -0.280 57.857 58.100 0.061 0.000 1.532 338 Y CB 0.098 38.579 38.460 0.035 0.000 1.371 338 Y HN 0.275 nan 8.280 nan 0.000 0.666 339 N N 0.628 119.491 118.700 0.272 0.000 2.069 339 N HA -0.246 4.498 4.740 0.008 0.000 0.196 339 N C 1.516 177.178 175.510 0.253 0.000 1.024 339 N CA 1.815 55.015 53.050 0.250 0.000 0.869 339 N CB -0.601 38.048 38.487 0.269 0.000 1.035 339 N HN 0.707 nan 8.380 nan 0.000 0.434 340 A N 0.182 123.061 122.820 0.099 0.000 2.218 340 A HA 0.163 4.488 4.320 0.008 0.000 0.209 340 A C 0.558 178.115 177.584 -0.045 0.000 1.168 340 A CA -0.147 51.832 52.037 -0.097 0.000 0.804 340 A CB 0.135 18.952 19.000 -0.306 0.000 0.834 340 A HN 0.026 nan 8.150 nan 0.000 0.482 341 V N 3.381 123.295 119.914 -0.001 0.000 2.485 341 V HA 0.140 4.264 4.120 0.008 0.000 0.287 341 V C -1.975 174.110 176.094 -0.015 0.000 1.022 341 V CA -1.121 61.131 62.300 -0.079 0.000 1.067 341 V CB 0.406 32.138 31.823 -0.152 0.000 0.967 341 V HN 0.346 nan 8.190 nan 0.000 0.479 342 P HA 0.343 nan 4.420 nan 0.000 0.279 342 P C 1.080 178.415 177.300 0.057 0.000 1.252 342 P CA -0.463 62.670 63.100 0.056 0.000 0.811 342 P CB 1.319 33.054 31.700 0.057 0.000 1.035 343 I N 0.197 120.814 120.570 0.078 0.000 2.335 343 I HA -0.234 3.941 4.170 0.008 0.000 0.251 343 I C 1.484 177.647 176.117 0.077 0.000 1.129 343 I CA 1.583 62.927 61.300 0.074 0.000 1.402 343 I CB -0.593 37.448 38.000 0.068 0.000 1.069 343 I HN 0.282 nan 8.210 nan 0.000 0.424 344 D N 1.101 121.551 120.400 0.084 0.000 2.178 344 D HA -0.138 4.507 4.640 0.008 0.000 0.201 344 D C 2.222 178.588 176.300 0.110 0.000 0.980 344 D CA 1.383 55.443 54.000 0.099 0.000 0.842 344 D CB -0.023 40.849 40.800 0.119 0.000 0.948 344 D HN 0.363 nan 8.370 nan 0.000 0.472 345 A N -0.156 122.739 122.820 0.126 0.000 1.929 345 A HA -0.142 4.183 4.320 0.008 0.000 0.216 345 A C 2.441 180.159 177.584 0.223 0.000 1.176 345 A CA 1.033 53.151 52.037 0.134 0.000 0.628 345 A CB -0.722 18.291 19.000 0.021 0.000 0.816 345 A HN 0.356 nan 8.150 nan 0.000 0.444 346 C N -0.605 118.826 119.300 0.219 0.000 2.440 346 C HA 0.005 4.469 4.460 0.008 0.000 0.278 346 C C 2.508 177.556 174.990 0.096 0.000 1.295 346 C CA 0.683 59.846 59.018 0.242 0.000 1.738 346 C CB -1.315 26.521 27.740 0.160 0.000 1.987 346 C HN 0.615 nan 8.230 nan 0.000 0.492 347 I N 1.664 122.270 120.570 0.061 0.000 2.226 347 I HA -0.217 3.958 4.170 0.008 0.000 0.245 347 I C 2.773 178.890 176.117 0.001 0.000 1.100 347 I CA 1.610 62.924 61.300 0.024 0.000 1.374 347 I CB -0.520 37.500 38.000 0.033 0.000 1.057 347 I HN 0.282 nan 8.210 nan 0.000 0.413 348 A N 0.643 123.439 122.820 -0.041 0.000 1.902 348 A HA -0.212 4.112 4.320 0.008 0.000 0.217 348 A C 2.241 179.849 177.584 0.041 0.000 1.181 348 A CA 1.452 53.424 52.037 -0.108 0.000 0.623 348 A CB -0.737 17.849 19.000 -0.690 0.000 0.818 348 A HN 0.379 nan 8.150 nan 0.000 0.443 349 L N 0.144 121.401 121.223 0.057 0.000 2.017 349 L HA -0.142 4.203 4.340 0.008 0.000 0.208 349 L C 2.458 179.205 176.870 -0.205 0.000 1.073 349 L CA 2.517 57.234 54.840 -0.205 0.000 0.745 349 L CB -0.720 41.196 42.059 -0.238 0.000 0.894 349 L HN 0.512 nan 8.230 nan 0.000 0.432 350 R N -0.618 119.806 120.500 -0.126 0.000 2.094 350 R HA -0.202 4.142 4.340 0.008 0.000 0.239 350 R C 2.046 178.303 176.300 -0.071 0.000 1.137 350 R CA 1.909 57.935 56.100 -0.123 0.000 0.943 350 R CB -0.286 29.969 30.300 -0.076 0.000 0.850 350 R HN 0.411 nan 8.270 nan 0.000 0.433 351 E N 0.676 120.859 120.200 -0.028 0.000 2.150 351 E HA -0.190 4.165 4.350 0.008 0.000 0.193 351 E C 1.978 178.598 176.600 0.034 0.000 0.985 351 E CA 0.859 57.266 56.400 0.011 0.000 0.814 351 E CB -0.305 29.413 29.700 0.030 0.000 0.752 351 E HN 0.340 nan 8.360 nan 0.000 0.466 352 L N 0.272 121.501 121.223 0.010 0.000 2.027 352 L HA -0.100 4.244 4.340 0.008 0.000 0.206 352 L C 2.337 179.285 176.870 0.129 0.000 1.074 352 L CA 1.453 56.309 54.840 0.027 0.000 0.745 352 L CB -0.311 41.639 42.059 -0.181 0.000 0.898 352 L HN 0.042 nan 8.230 nan 0.000 0.433 353 M N -0.932 118.707 119.600 0.066 0.000 2.108 353 M HA -0.255 4.229 4.480 0.008 0.000 0.261 353 M C 2.242 178.687 176.300 0.243 0.000 1.066 353 M CA 2.044 57.424 55.300 0.132 0.000 1.107 353 M CB -0.431 31.953 32.600 -0.359 0.000 1.356 353 M HN 0.282 nan 8.290 nan 0.000 0.406 354 I N -0.304 120.327 120.570 0.102 0.000 2.252 354 I HA -0.304 3.871 4.170 0.008 0.000 0.245 354 I C 2.707 178.866 176.117 0.071 0.000 1.102 354 I CA 1.370 62.717 61.300 0.078 0.000 1.385 354 I CB -0.393 37.624 38.000 0.027 0.000 1.064 354 I HN 0.424 nan 8.210 nan 0.000 0.414 355 Q N 0.658 120.519 119.800 0.100 0.000 2.119 355 Q HA -0.261 4.083 4.340 0.008 0.000 0.201 355 Q C 2.291 178.354 176.000 0.105 0.000 0.972 355 Q CA 1.756 57.609 55.803 0.084 0.000 0.847 355 Q CB -0.237 28.560 28.738 0.099 0.000 0.903 355 Q HN 0.450 nan 8.270 nan 0.000 0.433 356 F N 1.588 121.591 119.950 0.088 0.000 2.171 356 F HA -0.136 4.395 4.527 0.006 0.000 0.300 356 F C 2.309 178.086 175.800 -0.039 0.000 1.090 356 F CA 1.874 59.954 58.000 0.133 0.000 1.293 356 F CB -0.061 39.167 39.000 0.381 0.000 1.013 356 F HN 0.034 nan 8.300 nan 0.000 0.486 357 K N 0.030 120.378 120.400 -0.085 0.000 2.057 357 K HA -0.179 4.146 4.320 0.008 0.000 0.206 357 K C 1.965 178.242 176.600 -0.540 0.000 1.050 357 K CA 1.594 57.397 56.287 -0.806 0.000 0.935 357 K CB -0.169 31.863 32.500 -0.779 0.000 0.715 357 K HN 0.128 nan 8.250 nan 0.000 0.439 358 E N 0.802 120.838 120.200 -0.272 0.000 2.106 358 E HA -0.120 4.235 4.350 0.008 0.000 0.192 358 E C 1.276 177.766 176.600 -0.183 0.000 0.984 358 E CA 0.889 57.176 56.400 -0.189 0.000 0.806 358 E CB -0.135 29.504 29.700 -0.101 0.000 0.750 358 E HN 0.356 nan 8.360 nan 0.000 0.458 359 N N 0.205 118.779 118.700 -0.210 0.000 2.336 359 N HA 0.093 4.837 4.740 0.008 0.000 0.189 359 N C 0.183 175.532 175.510 -0.269 0.000 1.113 359 N CA 0.184 53.115 53.050 -0.197 0.000 0.858 359 N CB 0.343 38.732 38.487 -0.163 0.000 0.970 359 N HN 0.036 nan 8.380 nan 0.000 0.471 360 A N 0.000 122.623 122.820 -0.328 0.000 2.254 360 A HA 0.000 4.325 4.320 0.008 0.000 0.244 360 A CA 0.000 51.874 52.037 -0.272 0.000 0.836 360 A CB 0.000 18.896 19.000 -0.173 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486