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 2o3o_1_H DATA FIRST_RESID 34 DATA SEQUENCE KEYEVIKNDV EHDXKADHIT YEGLNKEATE GYRITANQKS FSKEEIEALK DATA SEQUENCE DQKPLXDXPS DDHKVTSLKX KFANPIALSK KDIEDDAQAL VSSKIQDGEK DATA SEQUENCE YKLWKVDKSK KEIIFFQTYE GHYIYQKTDN PSNXIGQVVL HLNGKNEVVS DATA SEQUENCE YDQTTLETFK QIQKESLITE XDAVELLYYQ NQLKEYSTVK SCKFGYVAQY DATA SEQUENCE PLTSTQVLAP VWRITVEYEK XXXXXXKTVQ EYFTVNALES TILDTDQ 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.401 176.600 -0.332 0.000 0.988 34 K CA 0.000 56.099 56.287 -0.314 0.000 0.838 34 K CB 0.000 32.049 32.500 -0.751 0.000 1.064 35 E N -0.183 119.858 120.200 -0.264 0.000 2.367 35 E HA 0.103 4.453 4.350 -0.000 0.000 0.204 35 E C 1.608 178.128 176.600 -0.134 0.000 0.840 35 E CA 1.424 57.739 56.400 -0.142 0.000 1.051 35 E CB -0.111 29.578 29.700 -0.019 0.000 1.051 35 E HN 0.805 nan 8.360 nan 0.000 0.509 36 Y N 0.356 120.633 120.300 -0.039 0.000 2.173 36 Y HA -0.216 4.334 4.550 -0.000 0.000 0.282 36 Y C 2.030 177.903 175.900 -0.045 0.000 1.192 36 Y CA 1.549 59.620 58.100 -0.048 0.000 1.176 36 Y CB -0.841 37.594 38.460 -0.042 0.000 0.969 36 Y HN 0.094 nan 8.280 nan 0.000 0.519 37 E N 1.212 121.130 120.200 -0.469 0.000 2.016 37 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 37 E C 2.203 178.706 176.600 -0.161 0.000 0.985 37 E CA 1.617 57.853 56.400 -0.273 0.000 0.802 37 E CB -0.612 28.873 29.700 -0.359 0.000 0.762 37 E HN 0.253 nan 8.360 nan 0.000 0.448 38 V N 1.329 121.135 119.914 -0.180 0.000 2.313 38 V HA -0.320 3.800 4.120 -0.000 0.000 0.253 38 V C 2.311 178.364 176.094 -0.069 0.000 1.070 38 V CA 1.798 64.032 62.300 -0.109 0.000 1.057 38 V CB -0.576 31.186 31.823 -0.102 0.000 0.653 38 V HN 0.363 nan 8.190 nan 0.000 0.450 39 I N -0.745 119.786 120.570 -0.065 0.000 2.333 39 I HA -0.119 4.051 4.170 -0.000 0.000 0.246 39 I C 2.418 178.516 176.117 -0.031 0.000 1.106 39 I CA 1.352 62.625 61.300 -0.046 0.000 1.411 39 I CB -1.133 36.830 38.000 -0.061 0.000 1.082 39 I HN 0.358 nan 8.210 nan 0.000 0.420 40 K N 1.404 121.784 120.400 -0.032 0.000 2.032 40 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 40 K C 1.511 178.107 176.600 -0.006 0.000 1.048 40 K CA 1.976 58.251 56.287 -0.021 0.000 0.927 40 K CB -0.263 32.227 32.500 -0.017 0.000 0.712 40 K HN 0.444 nan 8.250 nan 0.000 0.441 41 N N 0.081 118.780 118.700 -0.002 0.000 2.353 41 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 41 N C 0.693 176.260 175.510 0.095 0.000 1.098 41 N CA 0.730 53.804 53.050 0.041 0.000 0.872 41 N CB 0.098 38.609 38.487 0.039 0.000 0.970 41 N HN 0.018 nan 8.380 nan 0.000 0.467 42 D N 0.239 120.666 120.400 0.045 0.000 2.144 42 D HA -0.035 4.604 4.640 -0.000 0.000 0.200 42 D C 1.784 178.150 176.300 0.111 0.000 0.978 42 D CA 0.635 54.665 54.000 0.050 0.000 0.833 42 D CB 0.098 40.906 40.800 0.013 0.000 0.961 42 D HN 0.116 nan 8.370 nan 0.000 0.470 43 V N 0.332 120.308 119.914 0.104 0.000 2.407 43 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 43 V C 2.302 178.454 176.094 0.096 0.000 1.041 43 V CA 1.269 63.667 62.300 0.164 0.000 1.040 43 V CB -0.330 31.586 31.823 0.156 0.000 0.671 43 V HN 0.081 nan 8.190 nan 0.000 0.455 44 E N -0.286 119.941 120.200 0.046 0.000 2.118 44 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 44 E C 2.049 178.644 176.600 -0.008 0.000 0.992 44 E CA 1.726 58.123 56.400 -0.005 0.000 0.804 44 E CB -0.174 29.507 29.700 -0.031 0.000 0.741 44 E HN 0.746 nan 8.360 nan 0.000 0.458 45 H N 0.133 119.193 119.070 -0.015 0.000 2.299 45 H HA -0.019 4.537 4.556 -0.000 0.000 0.302 45 H C 0.449 175.755 175.328 -0.036 0.000 1.078 45 H CA 1.398 57.431 56.048 -0.024 0.000 1.323 45 H CB -0.026 29.728 29.762 -0.013 0.000 1.381 45 H HN 0.124 nan 8.280 nan 0.000 0.498 49 A N 1.135 123.789 122.820 -0.276 0.000 1.908 49 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 49 A C 1.128 178.495 177.584 -0.361 0.000 1.181 49 A CA 2.174 54.049 52.037 -0.270 0.000 0.627 49 A CB -0.557 18.392 19.000 -0.085 0.000 0.818 49 A HN 0.405 nan 8.150 nan 0.000 0.445 50 D N -0.552 119.690 120.400 -0.263 0.000 2.324 50 D HA 0.049 4.689 4.640 -0.000 0.000 0.235 50 D C -0.492 175.619 176.300 -0.315 0.000 1.095 50 D CA 0.220 54.093 54.000 -0.210 0.000 0.871 50 D CB -0.480 40.284 40.800 -0.060 0.000 0.906 50 D HN 0.583 nan 8.370 nan 0.000 0.522 51 H N -0.213 118.621 119.070 -0.394 0.000 2.702 51 H HA -0.169 4.387 4.556 -0.000 0.000 0.328 51 H C -0.033 175.113 175.328 -0.303 0.000 1.111 51 H CA 0.441 56.258 56.048 -0.385 0.000 1.109 51 H CB -1.832 27.593 29.762 -0.561 0.000 1.606 51 H HN 0.295 nan 8.280 nan 0.000 0.399 52 I N 1.556 121.975 120.570 -0.252 0.000 2.433 52 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 52 I C 0.599 176.487 176.117 -0.382 0.000 1.001 52 I CA -0.417 60.744 61.300 -0.231 0.000 1.119 52 I CB 2.176 40.044 38.000 -0.220 0.000 1.289 52 I HN 0.070 nan 8.210 nan 0.000 0.438 53 T N 5.978 120.376 114.554 -0.261 0.000 2.749 53 T HA 0.327 4.677 4.350 -0.000 0.000 0.287 53 T C -0.352 174.244 174.700 -0.173 0.000 0.970 53 T CA -0.114 61.802 62.100 -0.307 0.000 0.980 53 T CB 0.158 68.942 68.868 -0.140 0.000 0.924 53 T HN 0.441 nan 8.240 nan 0.000 0.456 54 Y N 0.834 121.100 120.300 -0.057 0.000 2.634 54 Y HA 0.474 5.024 4.550 -0.000 0.000 0.292 54 Y C 0.147 176.014 175.900 -0.055 0.000 0.996 54 Y CA -1.982 56.080 58.100 -0.063 0.000 1.165 54 Y CB -0.623 37.783 38.460 -0.089 0.000 1.194 54 Y HN 0.579 nan 8.280 nan 0.000 0.585 55 E N -0.386 119.903 120.200 0.149 0.000 2.250 55 E HA 0.593 4.943 4.350 -0.000 0.000 0.265 55 E C 0.741 177.374 176.600 0.056 0.000 1.033 55 E CA -0.950 55.512 56.400 0.103 0.000 0.888 55 E CB 1.480 31.218 29.700 0.064 0.000 1.151 55 E HN 0.478 nan 8.360 nan 0.000 0.412 56 G N 1.210 110.032 108.800 0.037 0.000 2.176 56 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 56 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 56 G C -0.254 174.648 174.900 0.004 0.000 1.024 56 G CA 0.276 45.391 45.100 0.025 0.000 0.755 56 G HN 0.386 nan 8.290 nan 0.000 0.507 57 L N 0.603 121.817 121.223 -0.015 0.000 2.318 57 L HA 0.318 4.658 4.340 -0.000 0.000 0.277 57 L C 0.431 177.247 176.870 -0.090 0.000 1.008 57 L CA -1.153 53.645 54.840 -0.071 0.000 0.846 57 L CB 1.304 43.315 42.059 -0.080 0.000 1.220 57 L HN 0.149 nan 8.230 nan 0.000 0.423 58 N N 3.152 121.793 118.700 -0.099 0.000 2.315 58 N HA -0.088 4.652 4.740 -0.000 0.000 0.270 58 N C 0.731 176.182 175.510 -0.099 0.000 1.329 58 N CA 0.653 53.657 53.050 -0.077 0.000 0.860 58 N CB 0.664 39.120 38.487 -0.052 0.000 1.095 58 N HN 0.484 nan 8.380 nan 0.000 0.487 59 K N 1.483 121.840 120.400 -0.073 0.000 2.393 59 K HA 0.086 4.406 4.320 -0.000 0.000 0.193 59 K C -0.285 176.288 176.600 -0.044 0.000 1.026 59 K CA 0.247 56.488 56.287 -0.077 0.000 1.064 59 K CB 0.394 32.849 32.500 -0.076 0.000 0.833 59 K HN 0.491 nan 8.250 nan 0.000 0.521 60 E N 1.435 121.620 120.200 -0.024 0.000 2.197 60 E HA 0.306 4.656 4.350 -0.000 0.000 0.281 60 E C -0.468 176.144 176.600 0.020 0.000 0.995 60 E CA -0.384 56.014 56.400 -0.003 0.000 0.808 60 E CB 1.501 31.202 29.700 0.001 0.000 1.093 60 E HN 0.132 nan 8.360 nan 0.000 0.394 61 A N 2.726 125.561 122.820 0.025 0.000 2.407 61 A HA 0.463 4.783 4.320 -0.000 0.000 0.248 61 A C 0.555 178.165 177.584 0.045 0.000 1.082 61 A CA -0.102 51.964 52.037 0.048 0.000 0.785 61 A CB 0.141 19.160 19.000 0.032 0.000 1.020 61 A HN 0.674 nan 8.150 nan 0.000 0.489 62 T N -0.684 113.907 114.554 0.062 0.000 2.888 62 T HA 0.689 5.039 4.350 -0.000 0.000 0.288 62 T C -0.572 174.117 174.700 -0.017 0.000 1.063 62 T CA -0.924 61.186 62.100 0.017 0.000 1.010 62 T CB 1.255 70.127 68.868 0.007 0.000 1.214 62 T HN 0.559 nan 8.240 nan 0.000 0.533 63 E N -0.422 119.744 120.200 -0.056 0.000 2.250 63 E HA 0.695 5.045 4.350 -0.000 0.000 0.269 63 E C 0.018 176.546 176.600 -0.120 0.000 1.018 63 E CA -0.610 55.731 56.400 -0.099 0.000 0.873 63 E CB 1.619 31.248 29.700 -0.117 0.000 1.134 63 E HN 1.043 nan 8.360 nan 0.000 0.403 64 G N 0.334 109.034 108.800 -0.167 0.000 2.677 64 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 64 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 64 G C -1.876 172.930 174.900 -0.156 0.000 1.435 64 G CA -0.549 44.516 45.100 -0.059 0.000 0.826 64 G HN 0.287 nan 8.290 nan 0.000 0.491 65 Y N -0.255 120.131 120.300 0.143 0.000 2.499 65 Y HA 0.610 5.160 4.550 -0.000 0.000 0.347 65 Y C 0.722 176.700 175.900 0.131 0.000 0.987 65 Y CA -0.835 57.341 58.100 0.127 0.000 1.044 65 Y CB 2.221 40.766 38.460 0.142 0.000 1.245 65 Y HN 0.338 nan 8.280 nan 0.000 0.461 66 R N 2.983 123.612 120.500 0.216 0.000 2.298 66 R HA 0.477 4.817 4.340 -0.000 0.000 0.310 66 R C -1.002 175.351 176.300 0.089 0.000 1.068 66 R CA -0.306 55.870 56.100 0.127 0.000 0.957 66 R CB 0.435 30.776 30.300 0.069 0.000 1.003 66 R HN 0.408 nan 8.270 nan 0.000 0.454 67 I N 1.504 122.069 120.570 -0.009 0.000 2.693 67 I HA 0.369 4.539 4.170 -0.000 0.000 0.303 67 I C 0.633 176.659 176.117 -0.151 0.000 1.025 67 I CA -0.742 60.489 61.300 -0.115 0.000 1.086 67 I CB 1.649 39.444 38.000 -0.340 0.000 1.268 67 I HN 0.639 nan 8.210 nan 0.000 0.440 68 T N 0.768 115.229 114.554 -0.156 0.000 2.907 68 T HA 0.934 5.284 4.350 -0.000 0.000 0.292 68 T C -0.734 173.781 174.700 -0.308 0.000 1.043 68 T CA -0.779 61.195 62.100 -0.210 0.000 1.003 68 T CB 2.344 71.121 68.868 -0.153 0.000 1.084 68 T HN 0.946 nan 8.240 nan 0.000 0.483 69 A N 2.454 125.040 122.820 -0.390 0.000 2.488 69 A HA 0.723 5.043 4.320 -0.000 0.000 0.298 69 A C -0.862 176.480 177.584 -0.404 0.000 1.044 69 A CA -1.035 50.640 52.037 -0.603 0.000 0.693 69 A CB 1.232 19.644 19.000 -0.980 0.000 1.272 69 A HN 0.776 nan 8.150 nan 0.000 0.402 70 N N 1.208 119.693 118.700 -0.358 0.000 2.530 70 N HA 0.398 5.138 4.740 -0.000 0.000 0.277 70 N C -0.303 175.064 175.510 -0.238 0.000 1.168 70 N CA -0.146 52.758 53.050 -0.243 0.000 0.979 70 N CB 1.024 39.396 38.487 -0.191 0.000 1.141 70 N HN 0.700 nan 8.380 nan 0.000 0.459 71 Q N 1.259 120.952 119.800 -0.178 0.000 2.337 71 Q HA 0.107 4.447 4.340 -0.000 0.000 0.255 71 Q C -0.792 175.103 176.000 -0.175 0.000 0.997 71 Q CA -0.466 55.248 55.803 -0.148 0.000 0.925 71 Q CB 0.352 29.030 28.738 -0.099 0.000 1.212 71 Q HN 0.265 nan 8.270 nan 0.000 0.436 72 K N 2.399 122.663 120.400 -0.226 0.000 2.437 72 K HA 0.021 4.341 4.320 -0.000 0.000 0.277 72 K C -0.634 175.678 176.600 -0.480 0.000 1.073 72 K CA 0.348 56.400 56.287 -0.392 0.000 1.105 72 K CB 0.167 32.344 32.500 -0.538 0.000 0.881 72 K HN 0.482 nan 8.250 nan 0.000 0.475 73 S N 4.981 120.466 115.700 -0.359 0.000 2.465 73 S HA 0.323 4.793 4.470 -0.000 0.000 0.279 73 S C -0.788 173.625 174.600 -0.312 0.000 1.201 73 S CA -0.720 57.330 58.200 -0.250 0.000 1.053 73 S CB -0.078 63.038 63.200 -0.139 0.000 0.953 73 S HN 0.429 nan 8.310 nan 0.000 0.488 74 F N 3.856 123.796 119.950 -0.016 0.000 2.420 74 F HA 0.314 4.841 4.527 -0.000 0.000 0.352 74 F C 1.252 177.049 175.800 -0.004 0.000 1.108 74 F CA -0.434 57.566 58.000 -0.000 0.000 1.162 74 F CB 1.171 40.178 39.000 0.011 0.000 1.118 74 F HN 0.605 nan 8.300 nan 0.000 0.510 75 S N 2.880 118.679 115.700 0.164 0.000 2.652 75 S HA 0.249 4.719 4.470 -0.000 0.000 0.270 75 S C 1.258 175.916 174.600 0.097 0.000 1.243 75 S CA -0.878 57.378 58.200 0.093 0.000 0.999 75 S CB 1.510 64.743 63.200 0.055 0.000 0.973 75 S HN 0.809 nan 8.310 nan 0.000 0.544 76 K N 0.995 121.433 120.400 0.064 0.000 2.052 76 K HA -0.243 4.077 4.320 -0.000 0.000 0.215 76 K C 1.783 178.413 176.600 0.050 0.000 1.053 76 K CA 2.347 58.664 56.287 0.050 0.000 0.934 76 K CB -0.312 32.209 32.500 0.036 0.000 0.717 76 K HN 0.828 nan 8.250 nan 0.000 0.450 77 E N -0.296 119.934 120.200 0.050 0.000 2.230 77 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 77 E C 1.929 178.565 176.600 0.060 0.000 0.987 77 E CA 0.593 57.020 56.400 0.045 0.000 0.841 77 E CB 0.125 29.847 29.700 0.036 0.000 0.783 77 E HN 0.417 nan 8.360 nan 0.000 0.481 78 E N 0.900 121.152 120.200 0.086 0.000 2.110 78 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 78 E C 2.038 178.700 176.600 0.103 0.000 0.988 78 E CA 0.808 57.280 56.400 0.120 0.000 0.804 78 E CB 0.007 29.826 29.700 0.199 0.000 0.745 78 E HN 0.257 nan 8.360 nan 0.000 0.458 79 I N 1.445 122.064 120.570 0.082 0.000 2.162 79 I HA -0.256 3.914 4.170 -0.000 0.000 0.238 79 I C 2.538 178.665 176.117 0.016 0.000 1.076 79 I CA 1.344 62.661 61.300 0.027 0.000 1.353 79 I CB -0.368 37.639 38.000 0.011 0.000 1.063 79 I HN 0.142 nan 8.210 nan 0.000 0.408 80 E N 1.808 122.021 120.200 0.022 0.000 2.338 80 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 80 E C 1.992 178.609 176.600 0.027 0.000 1.007 80 E CA 0.969 57.380 56.400 0.018 0.000 0.849 80 E CB -0.253 29.456 29.700 0.016 0.000 0.774 80 E HN 0.454 nan 8.360 nan 0.000 0.506 81 A N 1.616 124.459 122.820 0.038 0.000 2.125 81 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 81 A C 1.365 178.978 177.584 0.048 0.000 1.156 81 A CA 0.368 52.431 52.037 0.043 0.000 0.671 81 A CB -0.506 18.525 19.000 0.052 0.000 0.794 81 A HN 0.237 nan 8.150 nan 0.000 0.459 82 L N 1.126 122.378 121.223 0.048 0.000 2.433 82 L HA 0.108 4.448 4.340 -0.000 0.000 0.284 82 L C 0.544 177.450 176.870 0.060 0.000 1.120 82 L CA -0.320 54.556 54.840 0.061 0.000 0.879 82 L CB 0.209 42.300 42.059 0.054 0.000 1.232 82 L HN 0.272 nan 8.230 nan 0.000 0.454 83 K N 4.141 124.582 120.400 0.068 0.000 2.401 83 K HA -0.015 4.305 4.320 -0.000 0.000 0.278 83 K C 0.116 176.771 176.600 0.091 0.000 1.018 83 K CA -0.141 56.185 56.287 0.064 0.000 0.981 83 K CB 0.437 32.969 32.500 0.054 0.000 0.933 83 K HN 0.537 nan 8.250 nan 0.000 0.477 84 D N 2.292 122.738 120.400 0.076 0.000 2.870 84 D HA -0.176 4.464 4.640 -0.000 0.000 0.228 84 D C -1.028 175.352 176.300 0.132 0.000 1.147 84 D CA 1.155 55.213 54.000 0.097 0.000 0.757 84 D CB -0.750 40.112 40.800 0.103 0.000 1.091 84 D HN 0.676 nan 8.370 nan 0.000 0.429 85 Q N -0.489 119.354 119.800 0.072 0.000 2.347 85 Q HA 0.469 4.809 4.340 -0.000 0.000 0.271 85 Q C -0.321 175.645 176.000 -0.056 0.000 1.064 85 Q CA -0.872 54.927 55.803 -0.006 0.000 0.800 85 Q CB 2.559 31.264 28.738 -0.055 0.000 1.304 85 Q HN -0.189 nan 8.270 nan 0.000 0.438 86 K N 2.548 122.889 120.400 -0.097 0.000 2.244 86 K HA 0.496 4.816 4.320 -0.000 0.000 0.260 86 K C -2.528 173.982 176.600 -0.150 0.000 0.951 86 K CA -2.088 54.143 56.287 -0.093 0.000 0.826 86 K CB 1.624 34.086 32.500 -0.063 0.000 1.108 86 K HN 0.421 nan 8.250 nan 0.000 0.433 87 P HA 0.227 nan 4.420 nan 0.000 0.271 87 P C -0.307 176.914 177.300 -0.131 0.000 1.216 87 P CA -0.209 62.798 63.100 -0.156 0.000 0.776 87 P CB 0.806 32.439 31.700 -0.112 0.000 0.881 93 S N -1.064 114.688 115.700 0.087 0.000 2.643 93 S HA 0.406 4.876 4.470 -0.000 0.000 0.270 93 S C 0.265 174.897 174.600 0.054 0.000 1.166 93 S CA -0.483 57.756 58.200 0.065 0.000 0.815 93 S CB 1.346 64.588 63.200 0.069 0.000 1.139 93 S HN 0.347 nan 8.310 nan 0.000 0.472 94 D N 1.203 121.626 120.400 0.038 0.000 2.157 94 D HA -0.174 4.466 4.640 -0.000 0.000 0.191 94 D C 1.151 177.475 176.300 0.040 0.000 1.004 94 D CA 1.885 55.903 54.000 0.030 0.000 0.854 94 D CB -0.335 40.478 40.800 0.023 0.000 0.936 94 D HN 0.647 nan 8.370 nan 0.000 0.446 95 D N -0.929 119.506 120.400 0.058 0.000 2.194 95 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 95 D C 0.128 176.513 176.300 0.141 0.000 0.964 95 D CA 0.697 54.743 54.000 0.076 0.000 0.846 95 D CB 0.332 41.168 40.800 0.060 0.000 0.962 95 D HN 0.219 nan 8.370 nan 0.000 0.490 96 H N -0.539 118.537 119.070 0.009 0.000 2.768 96 H HA 0.423 4.979 4.556 -0.000 0.000 0.371 96 H C -1.049 174.291 175.328 0.019 0.000 1.151 96 H CA -0.642 55.414 56.048 0.013 0.000 1.165 96 H CB 1.320 31.090 29.762 0.013 0.000 1.722 96 H HN -0.347 nan 8.280 nan 0.000 0.543 97 K N 3.339 123.443 120.400 -0.493 0.000 2.450 97 K HA 0.341 4.661 4.320 -0.000 0.000 0.257 97 K C -1.119 175.252 176.600 -0.382 0.000 0.953 97 K CA -0.892 55.209 56.287 -0.309 0.000 0.844 97 K CB 2.141 34.530 32.500 -0.185 0.000 1.103 97 K HN 0.268 nan 8.250 nan 0.000 0.429 98 V N 3.688 123.530 119.914 -0.120 0.000 2.356 98 V HA 0.017 4.137 4.120 -0.000 0.000 0.258 98 V C 1.253 177.454 176.094 0.178 0.000 1.065 98 V CA 0.164 62.480 62.300 0.027 0.000 0.935 98 V CB 0.283 32.175 31.823 0.115 0.000 1.061 98 V HN 0.929 nan 8.190 nan 0.000 0.484 99 T N -0.357 114.273 114.554 0.127 0.000 3.054 99 T HA 0.192 4.542 4.350 -0.000 0.000 0.255 99 T C 0.604 175.468 174.700 0.275 0.000 1.035 99 T CA -0.019 62.200 62.100 0.197 0.000 0.941 99 T CB 0.396 69.291 68.868 0.045 0.000 1.026 99 T HN 0.431 nan 8.240 nan 0.000 0.533 100 S N 0.883 116.700 115.700 0.196 0.000 2.707 100 S HA 0.637 5.107 4.470 -0.000 0.000 0.303 100 S C -0.656 173.951 174.600 0.011 0.000 1.132 100 S CA -0.801 57.474 58.200 0.125 0.000 1.046 100 S CB 0.537 63.792 63.200 0.092 0.000 1.004 100 S HN 0.427 nan 8.310 nan 0.000 0.483 101 L N 4.238 125.394 121.223 -0.111 0.000 2.375 101 L HA 0.613 4.953 4.340 -0.000 0.000 0.271 101 L C 0.280 177.043 176.870 -0.178 0.000 1.107 101 L CA -0.356 54.331 54.840 -0.255 0.000 0.806 101 L CB 1.372 43.148 42.059 -0.473 0.000 1.146 101 L HN 0.576 nan 8.230 nan 0.000 0.447 105 F N 2.663 122.604 119.950 -0.015 0.000 2.427 105 F HA 0.241 4.767 4.527 -0.000 0.000 0.352 105 F C 1.584 177.388 175.800 0.006 0.000 1.100 105 F CA 0.277 58.288 58.000 0.017 0.000 1.191 105 F CB 1.568 40.598 39.000 0.050 0.000 1.128 105 F HN 0.839 nan 8.300 nan 0.000 0.533 106 A N 3.771 126.714 122.820 0.206 0.000 1.884 106 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 106 A C 0.693 178.339 177.584 0.102 0.000 1.197 106 A CA 1.452 53.555 52.037 0.110 0.000 0.637 106 A CB -0.422 18.630 19.000 0.088 0.000 0.827 106 A HN 0.740 nan 8.150 nan 0.000 0.450 107 N N 0.471 119.240 118.700 0.114 0.000 2.442 107 N HA 0.378 5.118 4.740 -0.000 0.000 0.274 107 N C -3.147 172.402 175.510 0.065 0.000 1.002 107 N CA -1.180 51.911 53.050 0.068 0.000 0.910 107 N CB 1.630 40.136 38.487 0.032 0.000 1.244 107 N HN 0.197 nan 8.380 nan 0.000 0.492 108 P HA 0.235 nan 4.420 nan 0.000 0.272 108 P C -0.322 176.955 177.300 -0.038 0.000 1.223 108 P CA -0.104 63.034 63.100 0.063 0.000 0.784 108 P CB 1.147 32.895 31.700 0.080 0.000 0.923 109 I N 1.282 121.786 120.570 -0.109 0.000 2.328 109 I HA 0.322 4.491 4.170 -0.000 0.000 0.287 109 I C 0.810 176.882 176.117 -0.076 0.000 1.012 109 I CA -0.808 60.397 61.300 -0.158 0.000 1.195 109 I CB 1.041 38.840 38.000 -0.334 0.000 1.350 109 I HN 0.324 nan 8.210 nan 0.000 0.464 110 A N 7.829 130.619 122.820 -0.050 0.000 2.540 110 A HA 0.486 4.806 4.320 -0.000 0.000 0.239 110 A C -0.247 177.321 177.584 -0.027 0.000 1.061 110 A CA 0.274 52.296 52.037 -0.026 0.000 0.758 110 A CB 0.111 19.099 19.000 -0.020 0.000 0.991 110 A HN 0.711 nan 8.150 nan 0.000 0.502 111 L N 1.807 123.024 121.223 -0.009 0.000 2.333 111 L HA 0.479 4.819 4.340 -0.000 0.000 0.269 111 L C 0.939 177.808 176.870 -0.001 0.000 1.010 111 L CA -0.647 54.191 54.840 -0.003 0.000 0.818 111 L CB 1.861 43.926 42.059 0.011 0.000 1.306 111 L HN 0.810 nan 8.230 nan 0.000 0.430 112 S N 0.464 116.163 115.700 -0.000 0.000 2.587 112 S HA 0.093 4.563 4.470 -0.000 0.000 0.260 112 S C 0.922 175.523 174.600 0.001 0.000 1.353 112 S CA -0.047 58.153 58.200 -0.000 0.000 0.995 112 S CB 0.664 63.864 63.200 0.000 0.000 0.912 112 S HN 0.713 nan 8.310 nan 0.000 0.568 113 K N 1.463 121.863 120.400 -0.001 0.000 2.121 113 K HA 0.150 4.470 4.320 -0.000 0.000 0.203 113 K C 1.476 178.074 176.600 -0.003 0.000 1.041 113 K CA 0.405 56.691 56.287 -0.001 0.000 0.969 113 K CB -0.190 32.310 32.500 -0.001 0.000 0.799 113 K HN 0.530 nan 8.250 nan 0.000 0.456 114 K N 0.489 120.887 120.400 -0.003 0.000 2.367 114 K HA 0.094 4.414 4.320 -0.000 0.000 0.194 114 K C 0.465 177.063 176.600 -0.004 0.000 1.027 114 K CA 0.310 56.594 56.287 -0.004 0.000 1.075 114 K CB 0.573 33.071 32.500 -0.003 0.000 0.845 114 K HN 0.074 nan 8.250 nan 0.000 0.529 115 D N 0.987 121.386 120.400 -0.001 0.000 2.563 115 D HA 0.143 4.783 4.640 -0.000 0.000 0.237 115 D C 1.170 177.472 176.300 0.004 0.000 1.282 115 D CA -0.092 53.909 54.000 0.001 0.000 0.816 115 D CB 0.499 41.301 40.800 0.003 0.000 1.066 115 D HN 0.066 nan 8.370 nan 0.000 0.501 116 I N 0.863 121.433 120.570 0.001 0.000 2.285 116 I HA -0.339 3.831 4.170 -0.000 0.000 0.253 116 I C 1.737 177.863 176.117 0.015 0.000 1.104 116 I CA 1.637 62.941 61.300 0.005 0.000 1.372 116 I CB 0.355 38.353 38.000 -0.003 0.000 1.057 116 I HN 0.054 nan 8.210 nan 0.000 0.431 117 E N 0.162 120.366 120.200 0.006 0.000 2.072 117 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 117 E C 1.721 178.357 176.600 0.059 0.000 0.982 117 E CA 1.329 57.737 56.400 0.013 0.000 0.803 117 E CB -0.147 29.542 29.700 -0.018 0.000 0.755 117 E HN 0.571 nan 8.360 nan 0.000 0.453 118 D N 1.388 121.814 120.400 0.044 0.000 2.117 118 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 118 D C 1.443 177.775 176.300 0.053 0.000 0.987 118 D CA 1.204 55.235 54.000 0.051 0.000 0.829 118 D CB -0.455 40.362 40.800 0.029 0.000 0.961 118 D HN 0.122 nan 8.370 nan 0.000 0.460 119 D N 0.450 120.873 120.400 0.039 0.000 2.149 119 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 119 D C 1.963 178.291 176.300 0.045 0.000 0.990 119 D CA 1.564 55.580 54.000 0.028 0.000 0.839 119 D CB -0.205 40.604 40.800 0.016 0.000 0.948 119 D HN 0.201 nan 8.370 nan 0.000 0.460 120 A N 0.432 123.313 122.820 0.102 0.000 1.855 120 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 120 A C 2.102 179.801 177.584 0.191 0.000 1.191 120 A CA 1.042 53.194 52.037 0.191 0.000 0.613 120 A CB -0.456 18.738 19.000 0.325 0.000 0.829 120 A HN 0.038 nan 8.150 nan 0.000 0.442 121 Q N -0.331 119.622 119.800 0.254 0.000 2.062 121 Q HA -0.269 4.071 4.340 -0.000 0.000 0.209 121 Q C 2.491 178.494 176.000 0.005 0.000 0.996 121 Q CA 1.957 57.858 55.803 0.163 0.000 0.859 121 Q CB -0.848 27.997 28.738 0.179 0.000 0.920 121 Q HN 0.641 nan 8.270 nan 0.000 0.415 122 A N 0.983 123.813 122.820 0.017 0.000 1.903 122 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 122 A C 2.172 179.722 177.584 -0.055 0.000 1.191 122 A CA 1.824 53.851 52.037 -0.017 0.000 0.638 122 A CB -0.909 18.086 19.000 -0.009 0.000 0.823 122 A HN 0.368 nan 8.150 nan 0.000 0.451 123 L N -0.139 121.044 121.223 -0.068 0.000 1.989 123 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 123 L C 2.426 179.204 176.870 -0.154 0.000 1.071 123 L CA 2.276 57.049 54.840 -0.112 0.000 0.749 123 L CB -0.586 41.409 42.059 -0.107 0.000 0.890 123 L HN 0.178 nan 8.230 nan 0.000 0.431 124 V N -0.926 118.843 119.914 -0.242 0.000 2.244 124 V HA -0.266 3.854 4.120 -0.000 0.000 0.244 124 V C 2.568 178.534 176.094 -0.214 0.000 1.042 124 V CA 1.901 63.981 62.300 -0.366 0.000 1.006 124 V CB -0.846 30.546 31.823 -0.718 0.000 0.641 124 V HN 0.524 nan 8.190 nan 0.000 0.446 125 S N 0.817 116.432 115.700 -0.141 0.000 2.407 125 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 125 S C 2.079 176.651 174.600 -0.046 0.000 1.036 125 S CA 1.990 60.153 58.200 -0.062 0.000 1.013 125 S CB -0.321 62.859 63.200 -0.032 0.000 0.820 125 S HN 0.845 nan 8.310 nan 0.000 0.476 126 S N -0.115 115.551 115.700 -0.056 0.000 2.497 126 S HA 0.269 4.739 4.470 -0.000 0.000 0.221 126 S C 1.398 175.984 174.600 -0.023 0.000 1.037 126 S CA -0.146 58.033 58.200 -0.034 0.000 0.920 126 S CB 0.097 63.275 63.200 -0.035 0.000 0.800 126 S HN 0.363 nan 8.310 nan 0.000 0.505 127 K N 0.001 120.379 120.400 -0.036 0.000 2.435 127 K HA 0.451 4.771 4.320 -0.000 0.000 0.199 127 K C -0.197 176.410 176.600 0.012 0.000 1.153 127 K CA 0.081 56.379 56.287 0.018 0.000 0.974 127 K CB 0.545 33.078 32.500 0.055 0.000 0.997 127 K HN 0.337 nan 8.250 nan 0.000 0.547 128 I N 1.592 122.100 120.570 -0.104 0.000 2.498 128 I HA 0.115 4.285 4.170 -0.000 0.000 0.301 128 I C 0.212 176.298 176.117 -0.050 0.000 0.984 128 I CA -0.818 60.373 61.300 -0.182 0.000 1.204 128 I CB 1.524 39.225 38.000 -0.499 0.000 1.362 128 I HN 0.034 nan 8.210 nan 0.000 0.471 129 Q N 4.312 124.127 119.800 0.024 0.000 2.330 129 Q HA -0.058 4.282 4.340 -0.000 0.000 0.279 129 Q C -0.260 175.839 176.000 0.165 0.000 1.024 129 Q CA 0.343 56.215 55.803 0.114 0.000 0.900 129 Q CB 0.339 29.194 28.738 0.195 0.000 1.221 129 Q HN 0.579 nan 8.270 nan 0.000 0.396 130 D N 2.236 122.722 120.400 0.144 0.000 2.882 130 D HA -0.225 4.415 4.640 -0.000 0.000 0.229 130 D C 0.820 177.258 176.300 0.230 0.000 1.167 130 D CA 0.942 55.037 54.000 0.158 0.000 0.759 130 D CB -1.300 39.606 40.800 0.177 0.000 1.088 130 D HN 0.875 nan 8.370 nan 0.000 0.425 131 G N 1.417 110.310 108.800 0.155 0.000 2.469 131 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.220 131 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.220 131 G C 1.458 176.455 174.900 0.162 0.000 1.136 131 G CA 1.277 46.454 45.100 0.129 0.000 0.759 131 G HN 0.552 nan 8.290 nan 0.000 0.562 132 E N 1.375 121.623 120.200 0.080 0.000 2.171 132 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 132 E C 1.612 178.229 176.600 0.029 0.000 0.997 132 E CA 1.194 57.617 56.400 0.039 0.000 0.810 132 E CB -0.469 29.234 29.700 0.004 0.000 0.738 132 E HN 0.414 nan 8.360 nan 0.000 0.467 133 K N -0.065 120.336 120.400 0.002 0.000 2.522 133 K HA 0.080 4.400 4.320 -0.000 0.000 0.194 133 K C -0.409 176.039 176.600 -0.253 0.000 1.026 133 K CA 0.064 56.256 56.287 -0.158 0.000 1.119 133 K CB -0.056 32.304 32.500 -0.234 0.000 0.856 133 K HN 0.156 nan 8.250 nan 0.000 0.513 134 Y N 0.634 120.960 120.300 0.043 0.000 2.485 134 Y HA 0.324 4.874 4.550 -0.000 0.000 0.345 134 Y C -0.122 175.905 175.900 0.210 0.000 0.998 134 Y CA -1.057 57.122 58.100 0.131 0.000 1.059 134 Y CB 1.810 40.311 38.460 0.069 0.000 1.234 134 Y HN -0.243 nan 8.280 nan 0.000 0.461 135 K N 2.554 123.259 120.400 0.508 0.000 2.422 135 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 135 K C -1.682 175.256 176.600 0.563 0.000 0.933 135 K CA -1.018 55.539 56.287 0.449 0.000 0.798 135 K CB 1.615 34.204 32.500 0.148 0.000 1.238 135 K HN 0.629 nan 8.250 nan 0.000 0.428 136 L N 5.416 126.834 121.223 0.326 0.000 2.462 136 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 136 L C 0.364 177.232 176.870 -0.003 0.000 1.166 136 L CA 0.594 55.268 54.840 -0.277 0.000 0.880 136 L CB 0.357 42.199 42.059 -0.361 0.000 1.142 136 L HN 0.908 nan 8.230 nan 0.000 0.473 137 W N 5.734 126.768 121.300 -0.443 0.000 2.798 137 W HA 0.192 4.852 4.660 -0.000 0.000 0.260 137 W C -0.035 176.238 176.519 -0.411 0.000 1.165 137 W CA -0.114 56.928 57.345 -0.506 0.000 1.501 137 W CB 0.577 29.385 29.460 -1.086 0.000 1.023 137 W HN 0.588 nan 8.180 nan 0.000 0.615 138 K N 1.307 121.412 120.400 -0.491 0.000 2.570 138 K HA 0.246 4.566 4.320 -0.000 0.000 0.256 138 K C -2.008 174.412 176.600 -0.301 0.000 0.939 138 K CA -0.401 55.596 56.287 -0.483 0.000 0.833 138 K CB 1.988 34.203 32.500 -0.475 0.000 1.318 138 K HN -0.260 nan 8.250 nan 0.000 0.433 139 V N 3.614 123.382 119.914 -0.243 0.000 2.348 139 V HA 0.210 4.330 4.120 -0.000 0.000 0.270 139 V C -0.506 175.519 176.094 -0.116 0.000 1.037 139 V CA -0.428 61.778 62.300 -0.157 0.000 0.872 139 V CB 1.157 32.905 31.823 -0.125 0.000 1.002 139 V HN 0.659 nan 8.190 nan 0.000 0.464 140 D N 4.490 124.844 120.400 -0.077 0.000 2.392 140 D HA 0.294 4.934 4.640 -0.000 0.000 0.228 140 D C 0.885 177.173 176.300 -0.020 0.000 1.074 140 D CA -0.412 53.560 54.000 -0.046 0.000 0.838 140 D CB 1.539 42.325 40.800 -0.024 0.000 1.067 140 D HN 0.423 nan 8.370 nan 0.000 0.511 141 K N 1.146 121.534 120.400 -0.020 0.000 2.103 141 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 141 K C 1.899 178.503 176.600 0.006 0.000 1.052 141 K CA 0.986 57.269 56.287 -0.007 0.000 0.945 141 K CB 0.109 32.601 32.500 -0.012 0.000 0.722 141 K HN 0.382 nan 8.250 nan 0.000 0.443 142 S N 1.453 117.156 115.700 0.006 0.000 2.383 142 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 142 S C 1.675 176.291 174.600 0.026 0.000 1.026 142 S CA 0.837 59.045 58.200 0.014 0.000 0.981 142 S CB -0.063 63.144 63.200 0.011 0.000 0.818 142 S HN 0.176 nan 8.310 nan 0.000 0.472 143 K N 0.982 121.402 120.400 0.033 0.000 2.404 143 K HA 0.211 4.531 4.320 -0.000 0.000 0.194 143 K C -0.393 176.253 176.600 0.076 0.000 1.023 143 K CA -0.139 56.181 56.287 0.056 0.000 1.094 143 K CB 0.013 32.552 32.500 0.064 0.000 0.841 143 K HN 0.285 nan 8.250 nan 0.000 0.523 144 K N 2.246 122.679 120.400 0.056 0.000 3.490 144 K HA -0.223 4.097 4.320 -0.000 0.000 0.273 144 K C -0.659 175.996 176.600 0.092 0.000 0.916 144 K CA 1.085 57.411 56.287 0.066 0.000 0.718 144 K CB -1.383 31.161 32.500 0.073 0.000 1.477 144 K HN 0.568 nan 8.250 nan 0.000 0.452 145 E N -0.387 119.844 120.200 0.052 0.000 2.407 145 E HA 0.561 4.911 4.350 -0.000 0.000 0.279 145 E C -0.910 175.680 176.600 -0.018 0.000 1.012 145 E CA -1.126 55.285 56.400 0.018 0.000 0.800 145 E CB 1.515 31.210 29.700 -0.008 0.000 1.276 145 E HN 0.125 nan 8.360 nan 0.000 0.452 146 I N 1.973 122.528 120.570 -0.026 0.000 2.436 146 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 146 I C -0.509 175.571 176.117 -0.061 0.000 1.010 146 I CA -1.016 60.242 61.300 -0.070 0.000 1.098 146 I CB 1.560 39.535 38.000 -0.041 0.000 1.266 146 I HN 0.437 nan 8.210 nan 0.000 0.434 147 I N 5.662 126.134 120.570 -0.164 0.000 2.377 147 I HA 0.414 4.584 4.170 -0.000 0.000 0.293 147 I C -0.970 175.008 176.117 -0.232 0.000 0.987 147 I CA -0.422 60.833 61.300 -0.074 0.000 1.185 147 I CB 1.337 39.328 38.000 -0.015 0.000 1.341 147 I HN 0.322 nan 8.210 nan 0.000 0.455 148 F N 5.239 125.196 119.950 0.012 0.000 2.495 148 F HA 0.531 5.058 4.527 -0.000 0.000 0.327 148 F C -0.317 175.638 175.800 0.258 0.000 1.103 148 F CA -0.551 57.514 58.000 0.109 0.000 0.949 148 F CB 1.469 40.535 39.000 0.111 0.000 1.142 148 F HN 0.143 nan 8.300 nan 0.000 0.457 149 F N 1.313 121.541 119.950 0.464 0.000 2.422 149 F HA 0.356 4.883 4.527 -0.000 0.000 0.333 149 F C 0.479 176.508 175.800 0.381 0.000 1.095 149 F CA -1.429 56.764 58.000 0.322 0.000 1.038 149 F CB 1.141 40.197 39.000 0.094 0.000 1.156 149 F HN 0.429 nan 8.300 nan 0.000 0.483 150 Q N 1.169 121.224 119.800 0.425 0.000 2.428 150 Q HA 0.298 4.638 4.340 -0.000 0.000 0.276 150 Q C -0.262 175.775 176.000 0.061 0.000 1.059 150 Q CA 0.155 55.938 55.803 -0.034 0.000 0.923 150 Q CB 0.712 29.357 28.738 -0.155 0.000 1.283 150 Q HN 0.846 nan 8.270 nan 0.000 0.447 151 T N 0.224 114.749 114.554 -0.048 0.000 2.940 151 T HA 0.495 4.845 4.350 -0.000 0.000 0.288 151 T C -1.470 173.188 174.700 -0.070 0.000 1.045 151 T CA -0.703 61.382 62.100 -0.024 0.000 1.018 151 T CB 1.031 69.850 68.868 -0.082 0.000 1.151 151 T HN 0.572 nan 8.240 nan 0.000 0.529 152 Y N 0.359 120.539 120.300 -0.200 0.000 2.386 152 Y HA 0.364 4.914 4.550 -0.000 0.000 0.334 152 Y C 0.065 175.881 175.900 -0.139 0.000 1.002 152 Y CA -0.846 57.035 58.100 -0.366 0.000 1.068 152 Y CB 1.164 39.272 38.460 -0.588 0.000 1.203 152 Y HN 0.997 nan 8.280 nan 0.000 0.443 153 E N 4.467 124.216 120.200 -0.751 0.000 2.199 153 E HA -0.320 4.030 4.350 -0.000 0.000 0.208 153 E C 1.159 177.574 176.600 -0.308 0.000 1.310 153 E CA 1.047 57.171 56.400 -0.460 0.000 0.709 153 E CB -1.316 28.175 29.700 -0.348 0.000 1.127 153 E HN 1.238 nan 8.360 nan 0.000 0.354 154 G N -0.162 108.460 108.800 -0.297 0.000 2.347 154 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.247 154 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.247 154 G C 0.250 174.961 174.900 -0.314 0.000 1.037 154 G CA 0.602 45.511 45.100 -0.318 0.000 0.622 154 G HN 0.564 nan 8.290 nan 0.000 0.521 155 H N -0.107 118.969 119.070 0.010 0.000 2.629 155 H HA 0.385 4.941 4.556 -0.000 0.000 0.357 155 H C 0.396 175.718 175.328 -0.011 0.000 1.121 155 H CA -0.286 55.800 56.048 0.064 0.000 1.406 155 H CB 0.271 30.225 29.762 0.320 0.000 1.456 155 H HN 0.331 nan 8.280 nan 0.000 0.579 156 Y N 0.863 121.172 120.300 0.015 0.000 2.597 156 Y HA -0.011 4.539 4.550 -0.000 0.000 0.336 156 Y C 1.148 176.835 175.900 -0.355 0.000 1.216 156 Y CA 0.008 57.946 58.100 -0.271 0.000 1.463 156 Y CB 0.398 38.395 38.460 -0.771 0.000 1.303 156 Y HN 0.380 nan 8.280 nan 0.000 0.576 157 I N 5.017 125.543 120.570 -0.074 0.000 2.313 157 I HA 0.101 4.271 4.170 -0.000 0.000 0.286 157 I C -0.769 175.078 176.117 -0.449 0.000 1.091 157 I CA -0.426 60.785 61.300 -0.148 0.000 1.216 157 I CB -0.233 37.722 38.000 -0.074 0.000 1.434 157 I HN 0.507 nan 8.210 nan 0.000 0.487 158 Y N 5.589 125.696 120.300 -0.321 0.000 2.497 158 Y HA 0.157 4.707 4.550 -0.000 0.000 0.334 158 Y C 0.767 176.234 175.900 -0.722 0.000 1.199 158 Y CA 0.082 57.789 58.100 -0.656 0.000 1.425 158 Y CB 0.500 38.763 38.460 -0.328 0.000 1.291 158 Y HN 0.508 nan 8.280 nan 0.000 0.562 159 Q N 0.983 120.258 119.800 -0.876 0.000 2.578 159 Q HA 0.431 4.771 4.340 -0.000 0.000 0.284 159 Q C -1.716 174.103 176.000 -0.302 0.000 0.960 159 Q CA -1.431 54.057 55.803 -0.525 0.000 0.809 159 Q CB 1.733 30.157 28.738 -0.523 0.000 1.462 159 Q HN 0.483 nan 8.270 nan 0.000 0.392 160 K N 0.776 121.112 120.400 -0.107 0.000 2.355 160 K HA 0.186 4.506 4.320 -0.000 0.000 0.270 160 K C 0.412 177.057 176.600 0.075 0.000 1.003 160 K CA 0.694 56.988 56.287 0.012 0.000 0.957 160 K CB 0.579 33.090 32.500 0.019 0.000 0.939 160 K HN 0.796 nan 8.250 nan 0.000 0.482 161 T N -2.293 112.341 114.554 0.134 0.000 3.174 161 T HA 0.097 4.447 4.350 -0.000 0.000 0.269 161 T C 0.281 175.052 174.700 0.117 0.000 1.017 161 T CA -0.353 61.846 62.100 0.166 0.000 0.899 161 T CB 0.082 69.083 68.868 0.221 0.000 1.077 161 T HN 0.353 nan 8.240 nan 0.000 0.552 162 D N 2.653 123.106 120.400 0.089 0.000 2.277 162 D HA 0.093 4.733 4.640 -0.000 0.000 0.208 162 D C 0.821 177.161 176.300 0.068 0.000 0.962 162 D CA 0.638 54.681 54.000 0.071 0.000 0.865 162 D CB 0.121 40.955 40.800 0.057 0.000 0.939 162 D HN 0.862 nan 8.370 nan 0.000 0.510 163 N N -2.322 116.421 118.700 0.072 0.000 3.348 163 N HA 0.123 4.863 4.740 -0.000 0.000 0.233 163 N C -2.792 172.760 175.510 0.071 0.000 1.440 163 N CA -0.989 52.101 53.050 0.067 0.000 0.887 163 N CB 1.296 39.814 38.487 0.052 0.000 1.410 163 N HN -0.398 nan 8.380 nan 0.000 0.502 164 P HA 0.002 nan 4.420 nan 0.000 0.223 164 P C 0.905 178.240 177.300 0.058 0.000 1.151 164 P CA 0.905 64.048 63.100 0.072 0.000 0.787 164 P CB 0.123 31.864 31.700 0.068 0.000 0.788 165 S N -0.993 114.736 115.700 0.048 0.000 2.387 165 S HA -0.111 4.358 4.470 -0.000 0.000 0.230 165 S C 1.177 175.796 174.600 0.031 0.000 1.035 165 S CA 1.105 59.327 58.200 0.037 0.000 1.014 165 S CB -0.722 62.498 63.200 0.033 0.000 0.836 165 S HN 0.263 nan 8.310 nan 0.000 0.466 169 G N 2.787 111.639 108.800 0.087 0.000 3.982 169 G HA2 0.575 4.535 3.960 -0.000 0.000 0.274 169 G HA3 0.575 4.535 3.960 -0.000 0.000 0.274 169 G C -1.159 173.943 174.900 0.337 0.000 1.847 169 G CA -0.195 45.013 45.100 0.180 0.000 0.608 169 G HN 0.256 nan 8.290 nan 0.000 0.407 170 Q N -0.325 119.711 119.800 0.393 0.000 2.484 170 Q HA 0.766 5.106 4.340 -0.000 0.000 0.285 170 Q C -1.227 174.934 176.000 0.267 0.000 1.097 170 Q CA -1.189 54.885 55.803 0.451 0.000 0.802 170 Q CB 3.516 32.474 28.738 0.366 0.000 1.444 170 Q HN 0.141 nan 8.270 nan 0.000 0.429 171 V N 1.342 121.317 119.914 0.101 0.000 2.531 171 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 171 V C -0.956 175.199 176.094 0.101 0.000 1.034 171 V CA -0.681 61.550 62.300 -0.116 0.000 0.865 171 V CB 1.983 33.428 31.823 -0.629 0.000 0.995 171 V HN 0.512 nan 8.190 nan 0.000 0.424 172 V N 6.396 126.351 119.914 0.068 0.000 2.409 172 V HA 0.506 4.626 4.120 -0.000 0.000 0.291 172 V C -0.286 175.764 176.094 -0.073 0.000 1.020 172 V CA -0.529 61.781 62.300 0.016 0.000 0.848 172 V CB 1.747 33.541 31.823 -0.047 0.000 0.990 172 V HN 0.634 nan 8.190 nan 0.000 0.430 173 L N 5.113 126.323 121.223 -0.022 0.000 2.289 173 L HA 0.584 4.924 4.340 -0.000 0.000 0.285 173 L C -0.194 176.599 176.870 -0.129 0.000 1.049 173 L CA -0.596 54.255 54.840 0.019 0.000 0.804 173 L CB 0.916 43.073 42.059 0.162 0.000 1.195 173 L HN 0.593 nan 8.230 nan 0.000 0.428 174 H N 4.560 123.722 119.070 0.153 0.000 2.458 174 H HA 0.567 5.123 4.556 -0.000 0.000 0.330 174 H C -0.548 174.843 175.328 0.105 0.000 1.111 174 H CA -0.480 55.631 56.048 0.105 0.000 1.245 174 H CB 2.016 31.823 29.762 0.074 0.000 1.456 174 H HN 0.374 nan 8.280 nan 0.000 0.488 175 L N 2.366 123.705 121.223 0.194 0.000 2.354 175 L HA 0.424 4.764 4.340 -0.000 0.000 0.269 175 L C 0.026 176.955 176.870 0.098 0.000 1.005 175 L CA -0.854 54.062 54.840 0.127 0.000 0.819 175 L CB 1.909 44.020 42.059 0.088 0.000 1.311 175 L HN 0.487 nan 8.230 nan 0.000 0.423 176 N N -0.044 118.702 118.700 0.076 0.000 2.329 176 N HA 0.767 5.507 4.740 -0.000 0.000 0.282 176 N C -0.091 175.443 175.510 0.040 0.000 1.198 176 N CA 0.800 53.880 53.050 0.051 0.000 0.790 176 N CB 2.459 40.972 38.487 0.043 0.000 1.579 176 N HN 0.871 nan 8.380 nan 0.000 0.475 177 G N 1.835 110.652 108.800 0.029 0.000 3.035 177 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.242 177 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.242 177 G C -1.086 173.825 174.900 0.018 0.000 1.524 177 G CA -0.381 44.732 45.100 0.022 0.000 1.038 177 G HN 0.574 nan 8.290 nan 0.000 0.561 178 K N 2.298 122.708 120.400 0.017 0.000 2.484 178 K HA 0.355 4.675 4.320 -0.000 0.000 0.226 178 K C -0.011 176.599 176.600 0.016 0.000 1.031 178 K CA -0.322 55.973 56.287 0.014 0.000 1.026 178 K CB 0.138 32.644 32.500 0.009 0.000 1.412 178 K HN 0.553 nan 8.250 nan 0.000 0.492 179 N N 2.324 121.038 118.700 0.023 0.000 2.714 179 N HA -0.175 4.565 4.740 -0.000 0.000 0.253 179 N C -1.103 174.423 175.510 0.027 0.000 1.024 179 N CA 1.034 54.100 53.050 0.027 0.000 0.726 179 N CB -0.715 37.783 38.487 0.017 0.000 0.908 179 N HN 0.668 nan 8.380 nan 0.000 0.542 180 E N 0.219 120.441 120.200 0.036 0.000 2.113 180 E HA 0.336 4.686 4.350 -0.000 0.000 0.273 180 E C 0.137 176.780 176.600 0.071 0.000 0.924 180 E CA -0.772 55.649 56.400 0.035 0.000 0.764 180 E CB 1.779 31.498 29.700 0.030 0.000 1.104 180 E HN -0.026 nan 8.360 nan 0.000 0.406 181 V N 4.194 124.153 119.914 0.074 0.000 2.493 181 V HA -0.080 4.040 4.120 -0.000 0.000 0.292 181 V C 1.149 177.396 176.094 0.254 0.000 1.016 181 V CA 0.327 62.725 62.300 0.164 0.000 1.097 181 V CB 0.727 32.650 31.823 0.167 0.000 0.947 181 V HN 0.622 nan 8.190 nan 0.000 0.479 182 V N 3.512 123.587 119.914 0.268 0.000 2.575 182 V HA 0.115 4.235 4.120 -0.000 0.000 0.242 182 V C 0.884 177.132 176.094 0.257 0.000 1.045 182 V CA 1.360 63.800 62.300 0.234 0.000 1.065 182 V CB 0.400 32.306 31.823 0.138 0.000 0.717 182 V HN 0.982 nan 8.190 nan 0.000 0.467 183 S N -0.437 115.412 115.700 0.248 0.000 2.672 183 S HA 0.708 5.178 4.470 -0.000 0.000 0.271 183 S C -1.382 173.331 174.600 0.188 0.000 1.171 183 S CA -0.616 57.608 58.200 0.040 0.000 0.817 183 S CB 2.093 65.267 63.200 -0.043 0.000 1.150 183 S HN 0.519 nan 8.310 nan 0.000 0.478 184 Y N -0.916 119.364 120.300 -0.035 0.000 2.597 184 Y HA 0.837 5.387 4.550 -0.000 0.000 0.340 184 Y C -1.822 174.060 175.900 -0.030 0.000 1.097 184 Y CA -1.043 57.043 58.100 -0.024 0.000 1.037 184 Y CB 0.862 39.270 38.460 -0.087 0.000 1.305 184 Y HN 0.575 nan 8.280 nan 0.000 0.463 185 D N 1.933 122.460 120.400 0.212 0.000 2.248 185 D HA 0.339 4.979 4.640 -0.000 0.000 0.246 185 D C -1.350 175.062 176.300 0.187 0.000 1.027 185 D CA -0.356 53.732 54.000 0.146 0.000 0.853 185 D CB 2.229 43.114 40.800 0.142 0.000 1.243 185 D HN 0.704 nan 8.370 nan 0.000 0.462 186 Q N 0.829 120.710 119.800 0.136 0.000 2.284 186 Q HA 0.471 4.811 4.340 -0.000 0.000 0.269 186 Q C -1.528 174.574 176.000 0.170 0.000 1.026 186 Q CA -0.645 55.227 55.803 0.115 0.000 0.831 186 Q CB 1.732 30.521 28.738 0.085 0.000 1.322 186 Q HN 0.551 nan 8.270 nan 0.000 0.419 187 T N -0.141 114.566 114.554 0.255 0.000 2.924 187 T HA 0.845 5.195 4.350 -0.000 0.000 0.291 187 T C -0.558 174.377 174.700 0.391 0.000 1.045 187 T CA -0.594 61.699 62.100 0.322 0.000 1.015 187 T CB 2.047 71.044 68.868 0.214 0.000 1.103 187 T HN 0.450 nan 8.240 nan 0.000 0.496 188 T N 1.752 116.496 114.554 0.316 0.000 2.993 188 T HA 0.505 4.855 4.350 -0.000 0.000 0.312 188 T C -0.705 174.017 174.700 0.037 0.000 1.115 188 T CA -0.762 61.478 62.100 0.233 0.000 1.027 188 T CB 1.089 70.127 68.868 0.284 0.000 1.116 188 T HN 0.642 nan 8.240 nan 0.000 0.464 189 L N 2.976 124.190 121.223 -0.014 0.000 2.325 189 L HA 0.720 5.060 4.340 -0.000 0.000 0.279 189 L C 0.488 177.241 176.870 -0.195 0.000 1.054 189 L CA -0.680 54.048 54.840 -0.185 0.000 0.804 189 L CB 1.153 43.033 42.059 -0.299 0.000 1.200 189 L HN 0.790 nan 8.230 nan 0.000 0.436 190 E N -0.180 119.829 120.200 -0.318 0.000 2.446 190 E HA 0.455 4.805 4.350 -0.000 0.000 0.276 190 E C -0.955 175.479 176.600 -0.277 0.000 0.969 190 E CA -0.956 55.330 56.400 -0.190 0.000 0.800 190 E CB 1.778 31.411 29.700 -0.111 0.000 1.341 190 E HN 0.470 nan 8.360 nan 0.000 0.460 191 T N 0.494 115.003 114.554 -0.075 0.000 3.886 191 T HA -0.199 4.151 4.350 -0.000 0.000 0.371 191 T C -0.403 174.238 174.700 -0.099 0.000 0.760 191 T CA 0.656 62.722 62.100 -0.057 0.000 1.966 191 T CB -2.134 66.676 68.868 -0.097 0.000 1.793 191 T HN 0.369 nan 8.240 nan 0.000 0.798 192 F N 1.942 121.860 119.950 -0.053 0.000 2.563 192 F HA 0.357 4.884 4.527 -0.000 0.000 0.363 192 F C 1.359 177.122 175.800 -0.061 0.000 1.123 192 F CA 0.092 58.050 58.000 -0.070 0.000 1.307 192 F CB 0.644 39.653 39.000 0.015 0.000 1.115 192 F HN 0.217 nan 8.300 nan 0.000 0.592 193 K N 3.088 123.525 120.400 0.061 0.000 2.565 193 K HA 0.307 4.627 4.320 -0.000 0.000 0.249 193 K C -1.516 175.086 176.600 0.003 0.000 0.958 193 K CA -0.900 55.401 56.287 0.023 0.000 0.806 193 K CB 1.486 33.980 32.500 -0.010 0.000 1.194 193 K HN 0.597 nan 8.250 nan 0.000 0.434 194 Q N 3.504 123.301 119.800 -0.005 0.000 2.369 194 Q HA 0.154 4.494 4.340 -0.000 0.000 0.247 194 Q C 1.065 177.114 176.000 0.081 0.000 1.083 194 Q CA -0.159 55.645 55.803 0.003 0.000 0.905 194 Q CB 0.311 28.919 28.738 -0.217 0.000 1.305 194 Q HN 0.745 nan 8.270 nan 0.000 0.465 195 I N -0.615 120.012 120.570 0.095 0.000 2.852 195 I HA 0.065 4.235 4.170 -0.000 0.000 0.264 195 I C 0.498 176.686 176.117 0.118 0.000 1.179 195 I CA 0.491 61.840 61.300 0.081 0.000 1.480 195 I CB 0.391 38.415 38.000 0.040 0.000 1.111 195 I HN 0.412 nan 8.210 nan 0.000 0.441 196 Q N 1.848 121.749 119.800 0.169 0.000 2.281 196 Q HA 0.348 4.688 4.340 -0.000 0.000 0.263 196 Q C -1.207 174.845 176.000 0.088 0.000 0.989 196 Q CA -0.687 55.189 55.803 0.121 0.000 0.852 196 Q CB 2.098 30.875 28.738 0.066 0.000 1.337 196 Q HN 0.209 nan 8.270 nan 0.000 0.418 197 K N 2.760 123.133 120.400 -0.046 0.000 2.205 197 K HA 0.337 4.657 4.320 -0.000 0.000 0.279 197 K C -0.936 175.535 176.600 -0.215 0.000 1.027 197 K CA 0.002 56.058 56.287 -0.384 0.000 0.932 197 K CB 0.899 33.127 32.500 -0.452 0.000 1.032 197 K HN 0.570 nan 8.250 nan 0.000 0.466 198 E N 1.344 121.404 120.200 -0.233 0.000 2.383 198 E HA 0.093 4.443 4.350 -0.000 0.000 0.275 198 E C -1.424 175.112 176.600 -0.107 0.000 0.918 198 E CA -0.763 55.566 56.400 -0.118 0.000 0.764 198 E CB 2.144 31.807 29.700 -0.061 0.000 1.252 198 E HN 0.477 nan 8.360 nan 0.000 0.449 199 S N 1.509 117.170 115.700 -0.064 0.000 2.564 199 S HA 0.336 4.806 4.470 -0.000 0.000 0.278 199 S C -0.226 174.366 174.600 -0.013 0.000 1.333 199 S CA -0.251 57.925 58.200 -0.040 0.000 1.048 199 S CB 0.164 63.346 63.200 -0.030 0.000 0.900 199 S HN 0.281 nan 8.310 nan 0.000 0.505 200 L N 4.708 125.939 121.223 0.013 0.000 2.322 200 L HA 0.628 4.968 4.340 -0.000 0.000 0.269 200 L C 0.361 177.305 176.870 0.125 0.000 1.012 200 L CA -1.121 53.758 54.840 0.065 0.000 0.815 200 L CB 1.574 43.675 42.059 0.071 0.000 1.295 200 L HN 0.671 nan 8.230 nan 0.000 0.438 201 I N -1.562 119.126 120.570 0.195 0.000 2.823 201 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 201 I C 0.588 176.906 176.117 0.334 0.000 1.091 201 I CA -0.401 61.028 61.300 0.214 0.000 1.365 201 I CB 1.381 39.496 38.000 0.192 0.000 1.427 201 I HN 0.679 nan 8.210 nan 0.000 0.583 202 T N 1.346 115.988 114.554 0.146 0.000 2.788 202 T HA 0.308 4.658 4.350 -0.000 0.000 0.280 202 T C 0.248 174.800 174.700 -0.247 0.000 0.984 202 T CA -0.604 61.516 62.100 0.033 0.000 0.972 202 T CB 0.834 69.677 68.868 -0.042 0.000 1.039 202 T HN 0.758 nan 8.240 nan 0.000 0.530 206 A N 1.606 124.383 122.820 -0.072 0.000 1.902 206 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 206 A C 2.310 179.873 177.584 -0.035 0.000 1.181 206 A CA 1.895 53.919 52.037 -0.021 0.000 0.623 206 A CB -0.666 18.302 19.000 -0.052 0.000 0.818 206 A HN 0.140 nan 8.150 nan 0.000 0.443 207 V N 0.186 120.055 119.914 -0.075 0.000 2.295 207 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 207 V C 2.379 178.478 176.094 0.007 0.000 1.049 207 V CA 2.253 64.527 62.300 -0.043 0.000 1.024 207 V CB -0.923 30.876 31.823 -0.040 0.000 0.648 207 V HN 0.629 nan 8.190 nan 0.000 0.447 208 E N -0.278 119.924 120.200 0.004 0.000 2.110 208 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 208 E C 2.109 178.786 176.600 0.129 0.000 0.988 208 E CA 1.154 57.595 56.400 0.069 0.000 0.804 208 E CB -0.189 29.518 29.700 0.011 0.000 0.745 208 E HN 0.367 nan 8.360 nan 0.000 0.458 209 L N 0.692 121.965 121.223 0.083 0.000 2.141 209 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 209 L C 1.990 178.916 176.870 0.093 0.000 1.094 209 L CA 1.221 56.138 54.840 0.129 0.000 0.763 209 L CB -0.112 42.004 42.059 0.095 0.000 0.908 209 L HN 0.115 nan 8.230 nan 0.000 0.437 210 L N -2.494 118.724 121.223 -0.009 0.000 2.044 210 L HA -0.227 4.113 4.340 -0.000 0.000 0.205 210 L C 2.415 179.233 176.870 -0.086 0.000 1.075 210 L CA 1.189 55.934 54.840 -0.158 0.000 0.747 210 L CB -0.682 41.164 42.059 -0.356 0.000 0.903 210 L HN 0.275 nan 8.230 nan 0.000 0.435 211 Y N -0.247 120.000 120.300 -0.088 0.000 2.181 211 Y HA -0.373 4.177 4.550 -0.000 0.000 0.288 211 Y C 2.652 178.558 175.900 0.010 0.000 1.146 211 Y CA 1.674 59.747 58.100 -0.045 0.000 1.164 211 Y CB -0.604 37.853 38.460 -0.005 0.000 0.982 211 Y HN 0.198 nan 8.280 nan 0.000 0.515 212 Y N 1.415 121.654 120.300 -0.102 0.000 2.081 212 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 212 Y C 1.987 177.779 175.900 -0.180 0.000 1.163 212 Y CA 2.411 60.421 58.100 -0.150 0.000 1.135 212 Y CB -0.888 37.550 38.460 -0.037 0.000 0.970 212 Y HN 0.284 nan 8.280 nan 0.000 0.498 213 Q N 0.544 120.131 119.800 -0.356 0.000 2.387 213 Q HA -0.053 4.287 4.340 -0.000 0.000 0.211 213 Q C 0.092 175.913 176.000 -0.299 0.000 0.952 213 Q CA 0.639 56.188 55.803 -0.422 0.000 0.957 213 Q CB -0.221 28.369 28.738 -0.246 0.000 1.002 213 Q HN 0.533 nan 8.270 nan 0.000 0.502 214 N N -0.057 118.456 118.700 -0.312 0.000 2.869 214 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 214 N C 0.368 175.778 175.510 -0.167 0.000 1.104 214 N CA 0.641 53.538 53.050 -0.255 0.000 0.760 214 N CB -0.653 37.707 38.487 -0.212 0.000 1.108 214 N HN 0.309 nan 8.380 nan 0.000 0.555 215 Q N -0.480 119.218 119.800 -0.170 0.000 2.391 215 Q HA 0.250 4.590 4.340 -0.000 0.000 0.211 215 Q C 0.587 176.532 176.000 -0.092 0.000 0.908 215 Q CA 0.446 56.176 55.803 -0.121 0.000 0.920 215 Q CB 0.732 29.285 28.738 -0.307 0.000 1.056 215 Q HN 0.480 nan 8.270 nan 0.000 0.523 216 L N 2.219 123.396 121.223 -0.078 0.000 2.264 216 L HA 0.295 4.635 4.340 -0.000 0.000 0.289 216 L C -0.072 176.800 176.870 0.003 0.000 1.044 216 L CA -0.487 54.345 54.840 -0.015 0.000 0.807 216 L CB 0.867 42.985 42.059 0.099 0.000 1.192 216 L HN -0.234 nan 8.230 nan 0.000 0.425 217 K N 1.982 122.332 120.400 -0.084 0.000 2.126 217 K HA 0.234 4.554 4.320 -0.000 0.000 0.257 217 K C -0.092 176.550 176.600 0.070 0.000 1.007 217 K CA -0.514 55.757 56.287 -0.028 0.000 0.928 217 K CB 0.661 33.099 32.500 -0.102 0.000 1.013 217 K HN 0.396 nan 8.250 nan 0.000 0.473 218 E N 1.118 121.385 120.200 0.111 0.000 2.437 218 E HA -0.108 4.242 4.350 -0.000 0.000 0.263 218 E C -0.741 175.993 176.600 0.223 0.000 1.030 218 E CA 0.522 56.990 56.400 0.112 0.000 0.934 218 E CB -0.002 29.795 29.700 0.163 0.000 0.943 218 E HN 0.405 nan 8.360 nan 0.000 0.444 219 Y N -0.534 119.821 120.300 0.093 0.000 3.125 219 Y HA -0.279 4.271 4.550 -0.000 0.000 0.200 219 Y C 0.037 175.984 175.900 0.078 0.000 1.373 219 Y CA 0.528 58.670 58.100 0.070 0.000 1.180 219 Y CB -2.057 36.420 38.460 0.030 0.000 1.381 219 Y HN 0.417 nan 8.280 nan 0.000 0.501 220 S N -1.893 113.896 115.700 0.149 0.000 2.648 220 S HA 0.932 5.402 4.470 -0.000 0.000 0.305 220 S C -0.071 174.577 174.600 0.080 0.000 1.094 220 S CA -0.634 57.654 58.200 0.147 0.000 0.983 220 S CB 2.952 66.233 63.200 0.135 0.000 1.101 220 S HN 0.159 nan 8.310 nan 0.000 0.514 221 T N 1.038 115.646 114.554 0.090 0.000 2.893 221 T HA 0.540 4.890 4.350 -0.000 0.000 0.291 221 T C -0.855 173.882 174.700 0.061 0.000 1.028 221 T CA -0.634 61.496 62.100 0.050 0.000 0.995 221 T CB 1.539 70.434 68.868 0.044 0.000 1.051 221 T HN 0.544 nan 8.240 nan 0.000 0.470 222 V N 4.351 124.293 119.914 0.046 0.000 2.318 222 V HA 0.254 4.374 4.120 -0.000 0.000 0.271 222 V C 1.038 177.165 176.094 0.054 0.000 1.030 222 V CA -0.527 61.808 62.300 0.059 0.000 0.844 222 V CB 0.849 32.706 31.823 0.056 0.000 1.015 222 V HN 0.729 nan 8.190 nan 0.000 0.460 223 K N 2.532 122.966 120.400 0.058 0.000 1.986 223 K HA 0.071 4.391 4.320 -0.000 0.000 0.215 223 K C 1.213 177.859 176.600 0.076 0.000 1.033 223 K CA 1.072 57.393 56.287 0.058 0.000 0.962 223 K CB -0.111 32.418 32.500 0.048 0.000 0.755 223 K HN 0.708 nan 8.250 nan 0.000 0.444 224 S N -0.434 115.326 115.700 0.101 0.000 2.617 224 S HA 0.240 4.710 4.470 -0.000 0.000 0.283 224 S C -0.201 174.484 174.600 0.142 0.000 1.189 224 S CA -0.807 57.475 58.200 0.137 0.000 1.036 224 S CB 1.497 64.809 63.200 0.188 0.000 1.014 224 S HN 0.387 nan 8.310 nan 0.000 0.522 225 C N 4.846 124.237 119.300 0.151 0.000 2.978 225 C HA 0.538 4.998 4.460 -0.000 0.000 0.274 225 C C -0.672 174.512 174.990 0.323 0.000 1.087 225 C CA -0.732 58.380 59.018 0.157 0.000 1.453 225 C CB -0.893 26.824 27.740 -0.038 0.000 1.838 225 C HN 0.891 nan 8.230 nan 0.000 0.470 226 K N 3.051 123.717 120.400 0.444 0.000 2.110 226 K HA 0.386 4.706 4.320 -0.000 0.000 0.263 226 K C -0.614 176.409 176.600 0.705 0.000 0.975 226 K CA -0.269 56.354 56.287 0.560 0.000 0.895 226 K CB 1.878 34.706 32.500 0.546 0.000 1.060 226 K HN 0.648 nan 8.250 nan 0.000 0.448 227 F N 0.269 120.497 119.950 0.463 0.000 2.377 227 F HA 0.516 5.043 4.527 -0.000 0.000 0.328 227 F C 0.612 176.475 175.800 0.105 0.000 1.094 227 F CA 0.643 58.676 58.000 0.055 0.000 1.093 227 F CB 1.268 40.096 39.000 -0.287 0.000 1.214 227 F HN 0.670 nan 8.300 nan 0.000 0.518 228 G N 2.474 110.621 108.800 -1.089 0.000 2.500 228 G HA2 0.401 4.361 3.960 -0.000 0.000 0.299 228 G HA3 0.401 4.361 3.960 -0.000 0.000 0.299 228 G C -2.322 171.993 174.900 -0.976 0.000 1.242 228 G CA -0.671 44.086 45.100 -0.573 0.000 0.859 228 G HN 0.556 nan 8.290 nan 0.000 0.481 229 Y N -1.412 118.746 120.300 -0.236 0.000 2.588 229 Y HA 0.684 5.234 4.550 -0.000 0.000 0.343 229 Y C 0.175 176.023 175.900 -0.085 0.000 1.065 229 Y CA -0.721 57.265 58.100 -0.190 0.000 1.038 229 Y CB 2.362 40.725 38.460 -0.161 0.000 1.297 229 Y HN 0.760 nan 8.280 nan 0.000 0.467 230 V N -1.087 118.866 119.914 0.066 0.000 3.102 230 V HA 0.988 5.108 4.120 -0.000 0.000 0.312 230 V C -0.616 175.459 176.094 -0.031 0.000 1.135 230 V CA -1.399 60.902 62.300 0.001 0.000 1.022 230 V CB 1.552 33.370 31.823 -0.009 0.000 1.056 230 V HN 1.023 nan 8.190 nan 0.000 0.436 231 A N 1.455 124.233 122.820 -0.069 0.000 2.395 231 A HA 0.390 4.710 4.320 -0.000 0.000 0.286 231 A C 0.816 178.358 177.584 -0.069 0.000 1.193 231 A CA -0.129 51.850 52.037 -0.097 0.000 0.852 231 A CB 0.233 19.174 19.000 -0.098 0.000 1.118 231 A HN 0.993 nan 8.150 nan 0.000 0.524 232 Q N 0.936 120.674 119.800 -0.103 0.000 1.965 232 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 232 Q C -0.260 175.807 176.000 0.110 0.000 0.981 232 Q CA 1.957 57.761 55.803 0.001 0.000 0.834 232 Q CB -0.073 28.666 28.738 0.002 0.000 0.900 232 Q HN 0.939 nan 8.270 nan 0.000 0.426 233 Y N -2.794 117.493 120.300 -0.022 0.000 2.655 233 Y HA 0.650 5.200 4.550 -0.000 0.000 0.336 233 Y C -2.886 172.994 175.900 -0.032 0.000 1.154 233 Y CA -3.131 54.955 58.100 -0.023 0.000 1.055 233 Y CB 0.691 39.141 38.460 -0.017 0.000 1.295 233 Y HN -0.136 nan 8.280 nan 0.000 0.465 234 P HA 0.551 nan 4.420 nan 0.000 0.290 234 P C -1.419 175.955 177.300 0.122 0.000 1.283 234 P CA -0.549 62.579 63.100 0.046 0.000 0.869 234 P CB 2.491 34.208 31.700 0.028 0.000 1.100 235 L N 1.317 122.570 121.223 0.050 0.000 2.409 235 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 235 L C 1.123 177.997 176.870 0.006 0.000 0.980 235 L CA -0.571 54.302 54.840 0.055 0.000 0.826 235 L CB 1.712 43.811 42.059 0.066 0.000 1.268 235 L HN 0.485 nan 8.230 nan 0.000 0.407 236 T N 0.943 115.501 114.554 0.006 0.000 11.712 236 T HA -0.406 3.944 4.350 -0.000 0.000 0.372 236 T C 0.966 175.651 174.700 -0.024 0.000 1.500 236 T CA 2.452 64.547 62.100 -0.009 0.000 2.132 236 T CB -0.803 68.057 68.868 -0.014 0.000 2.531 236 T HN 0.709 nan 8.240 nan 0.000 0.620 237 S N 1.869 117.544 115.700 -0.041 0.000 2.581 237 S HA 0.499 4.968 4.470 -0.000 0.000 0.245 237 S C -0.491 174.059 174.600 -0.084 0.000 1.115 237 S CA 0.003 58.167 58.200 -0.059 0.000 1.093 237 S CB 0.061 63.224 63.200 -0.062 0.000 0.853 237 S HN 0.600 nan 8.310 nan 0.000 0.479 238 T N 1.783 116.287 114.554 -0.083 0.000 2.894 238 T HA 0.469 4.819 4.350 -0.000 0.000 0.309 238 T C -1.849 172.774 174.700 -0.128 0.000 1.208 238 T CA -0.645 61.384 62.100 -0.118 0.000 1.016 238 T CB 1.891 70.697 68.868 -0.103 0.000 1.192 238 T HN 0.123 nan 8.240 nan 0.000 0.491 239 Q N 1.781 121.471 119.800 -0.184 0.000 2.321 239 Q HA 0.492 4.832 4.340 -0.000 0.000 0.270 239 Q C -0.994 174.839 176.000 -0.278 0.000 1.032 239 Q CA -0.577 55.100 55.803 -0.211 0.000 0.784 239 Q CB 2.524 31.145 28.738 -0.195 0.000 1.264 239 Q HN 0.461 nan 8.270 nan 0.000 0.448 240 V N 4.332 124.006 119.914 -0.399 0.000 2.432 240 V HA 0.352 4.471 4.120 -0.000 0.000 0.271 240 V C 0.246 176.120 176.094 -0.367 0.000 1.046 240 V CA -0.291 61.727 62.300 -0.469 0.000 0.945 240 V CB 0.712 31.994 31.823 -0.902 0.000 0.992 240 V HN 0.546 nan 8.190 nan 0.000 0.471 241 L N 4.519 125.603 121.223 -0.231 0.000 2.334 241 L HA 0.894 5.234 4.340 -0.000 0.000 0.276 241 L C 0.114 176.972 176.870 -0.020 0.000 1.014 241 L CA -0.474 54.290 54.840 -0.126 0.000 0.815 241 L CB 1.870 43.841 42.059 -0.147 0.000 1.268 241 L HN 0.721 nan 8.230 nan 0.000 0.428 242 A N 4.132 126.977 122.820 0.043 0.000 2.414 242 A HA 0.856 5.176 4.320 -0.000 0.000 0.306 242 A C -2.708 174.872 177.584 -0.006 0.000 1.054 242 A CA -1.572 50.497 52.037 0.053 0.000 0.724 242 A CB 1.721 20.724 19.000 0.005 0.000 1.267 242 A HN 0.371 nan 8.150 nan 0.000 0.418 243 P HA 0.365 nan 4.420 nan 0.000 0.269 243 P C -0.264 176.719 177.300 -0.527 0.000 1.209 243 P CA 0.172 62.884 63.100 -0.646 0.000 0.776 243 P CB 0.981 32.419 31.700 -0.437 0.000 0.876 244 V N -1.583 117.872 119.914 -0.765 0.000 3.206 244 V HA 0.624 4.744 4.120 -0.000 0.000 0.305 244 V C -1.785 173.984 176.094 -0.541 0.000 1.257 244 V CA -1.219 60.808 62.300 -0.455 0.000 1.057 244 V CB 2.084 33.792 31.823 -0.192 0.000 1.075 244 V HN 0.463 nan 8.190 nan 0.000 0.443 245 W N 0.964 122.225 121.300 -0.066 0.000 2.417 245 W HA 0.735 5.395 4.660 -0.000 0.000 0.315 245 W C 0.314 176.836 176.519 0.005 0.000 1.045 245 W CA -0.604 56.752 57.345 0.019 0.000 1.221 245 W CB 1.809 31.311 29.460 0.071 0.000 1.309 245 W HN 0.383 nan 8.180 nan 0.000 0.453 246 R N 3.989 124.657 120.500 0.280 0.000 2.234 246 R HA 0.470 4.810 4.340 -0.000 0.000 0.324 246 R C -0.792 175.663 176.300 0.257 0.000 1.054 246 R CA -0.550 55.626 56.100 0.127 0.000 0.912 246 R CB 0.514 30.795 30.300 -0.032 0.000 1.030 246 R HN 0.603 nan 8.270 nan 0.000 0.455 247 I N 2.292 123.015 120.570 0.255 0.000 2.418 247 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 247 I C 0.139 176.405 176.117 0.248 0.000 1.008 247 I CA -0.542 60.905 61.300 0.245 0.000 1.104 247 I CB 2.306 40.441 38.000 0.224 0.000 1.264 247 I HN 0.252 nan 8.210 nan 0.000 0.438 248 T N 5.823 120.474 114.554 0.162 0.000 2.767 248 T HA 0.531 4.881 4.350 -0.000 0.000 0.284 248 T C -0.113 174.619 174.700 0.053 0.000 0.973 248 T CA -0.325 61.788 62.100 0.021 0.000 0.996 248 T CB 1.438 70.303 68.868 -0.005 0.000 0.927 248 T HN 0.193 nan 8.240 nan 0.000 0.456 249 V N 3.945 123.890 119.914 0.051 0.000 2.919 249 V HA 0.681 4.801 4.120 -0.000 0.000 0.316 249 V C -0.299 175.861 176.094 0.111 0.000 1.077 249 V CA -1.005 61.372 62.300 0.128 0.000 0.977 249 V CB 2.094 34.066 31.823 0.248 0.000 1.039 249 V HN 0.981 nan 8.190 nan 0.000 0.441 250 E N 2.633 122.930 120.200 0.162 0.000 2.356 250 E HA 0.762 5.112 4.350 -0.000 0.000 0.275 250 E C -1.559 175.192 176.600 0.252 0.000 0.904 250 E CA -0.752 55.743 56.400 0.159 0.000 0.757 250 E CB 2.623 32.335 29.700 0.020 0.000 1.232 250 E HN 0.718 nan 8.360 nan 0.000 0.442 251 Y N -0.990 119.323 120.300 0.022 0.000 2.953 251 Y HA 0.585 5.135 4.550 -0.000 0.000 0.321 251 Y C -1.204 174.714 175.900 0.030 0.000 1.514 251 Y CA -1.278 56.848 58.100 0.043 0.000 1.091 251 Y CB 0.603 39.103 38.460 0.067 0.000 1.700 251 Y HN 0.363 nan 8.280 nan 0.000 0.436 252 E N 0.933 121.177 120.200 0.072 0.000 2.285 252 E HA 0.716 5.066 4.350 -0.000 0.000 0.254 252 E C -1.255 175.330 176.600 -0.025 0.000 1.011 252 E CA -0.983 55.404 56.400 -0.022 0.000 0.873 252 E CB 1.960 31.690 29.700 0.050 0.000 1.229 252 E HN 0.573 nan 8.360 nan 0.000 0.422 261 T N 1.262 115.734 114.554 -0.137 0.000 3.241 261 T HA 0.240 4.590 4.350 -0.000 0.000 0.387 261 T C 0.182 174.751 174.700 -0.218 0.000 1.451 261 T CA -0.387 61.613 62.100 -0.167 0.000 1.363 261 T CB 0.855 69.665 68.868 -0.097 0.000 1.074 261 T HN -0.009 nan 8.240 nan 0.000 0.598 262 V N 2.541 122.218 119.914 -0.396 0.000 3.003 262 V HA 0.305 4.425 4.120 -0.000 0.000 0.305 262 V C 0.393 176.311 176.094 -0.292 0.000 1.078 262 V CA -0.602 61.468 62.300 -0.383 0.000 1.083 262 V CB 1.012 32.486 31.823 -0.580 0.000 1.039 262 V HN 0.652 nan 8.190 nan 0.000 0.481 263 Q N 1.553 121.262 119.800 -0.152 0.000 2.353 263 Q HA 0.540 4.880 4.340 -0.000 0.000 0.268 263 Q C -1.006 174.890 176.000 -0.173 0.000 1.045 263 Q CA -0.528 55.176 55.803 -0.164 0.000 0.811 263 Q CB 2.859 31.453 28.738 -0.239 0.000 1.305 263 Q HN 0.728 nan 8.270 nan 0.000 0.447 264 E N 1.395 121.467 120.200 -0.214 0.000 2.238 264 E HA 0.412 4.762 4.350 -0.000 0.000 0.267 264 E C -1.538 174.702 176.600 -0.600 0.000 0.887 264 E CA -0.564 55.666 56.400 -0.283 0.000 0.769 264 E CB 1.568 31.187 29.700 -0.135 0.000 1.187 264 E HN 0.403 nan 8.360 nan 0.000 0.416 265 Y N 1.368 121.446 120.300 -0.371 0.000 2.393 265 Y HA 0.474 5.024 4.550 -0.000 0.000 0.341 265 Y C -0.635 174.976 175.900 -0.482 0.000 0.988 265 Y CA -0.688 57.260 58.100 -0.254 0.000 1.078 265 Y CB 1.153 39.568 38.460 -0.076 0.000 1.203 265 Y HN 0.376 nan 8.280 nan 0.000 0.453 266 F N 0.756 120.806 119.950 0.166 0.000 2.547 266 F HA 0.486 5.013 4.527 -0.000 0.000 0.316 266 F C -0.262 175.576 175.800 0.063 0.000 1.121 266 F CA -0.875 57.184 58.000 0.098 0.000 0.911 266 F CB 2.332 41.377 39.000 0.074 0.000 1.179 266 F HN 0.256 nan 8.300 nan 0.000 0.443 267 T N 3.507 118.193 114.554 0.221 0.000 2.788 267 T HA 0.504 4.854 4.350 -0.000 0.000 0.296 267 T C -0.528 174.251 174.700 0.132 0.000 1.009 267 T CA -0.496 61.664 62.100 0.101 0.000 0.949 267 T CB 1.057 69.917 68.868 -0.015 0.000 0.946 267 T HN 0.207 nan 8.240 nan 0.000 0.453 268 V N 4.671 124.677 119.914 0.154 0.000 2.472 268 V HA 0.342 4.462 4.120 -0.000 0.000 0.290 268 V C 0.751 176.916 176.094 0.118 0.000 1.037 268 V CA -1.154 61.237 62.300 0.152 0.000 0.908 268 V CB 1.574 33.514 31.823 0.196 0.000 0.985 268 V HN 0.838 nan 8.190 nan 0.000 0.454 269 N N 2.695 121.445 118.700 0.083 0.000 2.454 269 N HA 0.150 4.890 4.740 -0.000 0.000 0.254 269 N C 0.756 176.306 175.510 0.067 0.000 1.228 269 N CA 0.431 53.505 53.050 0.040 0.000 0.900 269 N CB 1.374 39.888 38.487 0.044 0.000 1.089 269 N HN 0.814 nan 8.380 nan 0.000 0.449 270 A N 4.607 127.415 122.820 -0.019 0.000 2.197 270 A HA 0.214 4.534 4.320 -0.000 0.000 0.210 270 A C 0.764 178.367 177.584 0.031 0.000 1.180 270 A CA -0.166 51.866 52.037 -0.007 0.000 0.846 270 A CB 0.173 18.995 19.000 -0.295 0.000 0.884 270 A HN 0.612 nan 8.150 nan 0.000 0.487 271 L N 0.434 121.663 121.223 0.011 0.000 2.416 271 L HA 0.162 4.501 4.340 -0.000 0.000 0.272 271 L C 1.149 178.038 176.870 0.032 0.000 1.161 271 L CA -0.061 54.790 54.840 0.018 0.000 0.845 271 L CB 0.844 42.911 42.059 0.014 0.000 1.119 271 L HN 0.378 nan 8.230 nan 0.000 0.464 272 E N 1.279 121.493 120.200 0.023 0.000 2.451 272 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 272 E C -0.230 176.372 176.600 0.003 0.000 1.027 272 E CA -0.222 56.189 56.400 0.018 0.000 0.914 272 E CB 0.536 30.243 29.700 0.012 0.000 1.054 272 E HN 0.726 nan 8.360 nan 0.000 0.461 273 S N -0.749 114.955 115.700 0.006 0.000 2.586 273 S HA 0.347 4.817 4.470 -0.000 0.000 0.274 273 S C 0.666 175.267 174.600 0.002 0.000 1.281 273 S CA -0.128 58.072 58.200 -0.000 0.000 1.035 273 S CB 1.728 64.930 63.200 0.003 0.000 0.962 273 S HN 0.191 nan 8.310 nan 0.000 0.512 274 T N -1.143 113.407 114.554 -0.005 0.000 3.739 274 T HA 0.244 4.594 4.350 -0.000 0.000 0.306 274 T C 0.177 174.873 174.700 -0.008 0.000 0.912 274 T CA -0.374 61.724 62.100 -0.003 0.000 1.117 274 T CB -0.560 68.307 68.868 -0.002 0.000 1.129 274 T HN 0.529 nan 8.240 nan 0.000 0.514 275 I N 3.743 124.304 120.570 -0.016 0.000 2.291 275 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 275 I C -0.236 175.871 176.117 -0.015 0.000 1.064 275 I CA -0.691 60.599 61.300 -0.016 0.000 1.269 275 I CB 0.740 38.726 38.000 -0.023 0.000 1.418 275 I HN 0.242 nan 8.210 nan 0.000 0.485 276 L N 5.027 126.243 121.223 -0.010 0.000 2.454 276 L HA 0.292 4.632 4.340 -0.000 0.000 0.256 276 L C 0.718 177.583 176.870 -0.009 0.000 1.136 276 L CA -0.669 54.166 54.840 -0.009 0.000 0.804 276 L CB 0.399 42.455 42.059 -0.006 0.000 1.181 276 L HN 0.522 nan 8.230 nan 0.000 0.469 277 D N 0.839 121.234 120.400 -0.008 0.000 2.425 277 D HA 0.048 4.688 4.640 -0.000 0.000 0.247 277 D C -0.997 175.299 176.300 -0.006 0.000 1.147 277 D CA 0.246 54.242 54.000 -0.008 0.000 0.879 277 D CB 0.875 41.671 40.800 -0.006 0.000 1.179 277 D HN 0.464 nan 8.370 nan 0.000 0.456 278 T N 3.140 117.691 114.554 -0.006 0.000 2.840 278 T HA 0.173 4.523 4.350 -0.000 0.000 0.287 278 T C -0.815 173.883 174.700 -0.004 0.000 0.991 278 T CA -0.869 61.228 62.100 -0.005 0.000 0.964 278 T CB 1.259 70.124 68.868 -0.005 0.000 0.954 278 T HN 0.221 nan 8.240 nan 0.000 0.438 279 D N 4.124 124.522 120.400 -0.003 0.000 2.368 279 D HA 0.326 4.966 4.640 -0.000 0.000 0.268 279 D C 0.442 176.740 176.300 -0.002 0.000 1.298 279 D CA 1.088 55.086 54.000 -0.003 0.000 0.938 279 D CB 0.033 40.832 40.800 -0.002 0.000 1.101 279 D HN 0.519 nan 8.370 nan 0.000 0.509 280 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 280 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 280 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 280 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 280 Q HN 0.000 nan 8.270 nan 0.000 0.481