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_A 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 XXXXEKKTVQ EYFTVNALES TILDT 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 0.000 176.354 176.600 -0.411 0.000 0.988 34 K CA 0.000 56.060 56.287 -0.377 0.000 0.838 34 K CB 0.000 32.165 32.500 -0.558 0.000 1.064 35 E N 0.578 120.619 120.200 -0.266 0.000 2.358 35 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 35 E C 1.397 177.946 176.600 -0.084 0.000 1.010 35 E CA 2.278 58.597 56.400 -0.133 0.000 0.856 35 E CB -0.405 29.269 29.700 -0.042 0.000 0.795 35 E HN 0.868 nan 8.360 nan 0.000 0.504 36 Y N -0.871 119.414 120.300 -0.026 0.000 2.293 36 Y HA 0.102 4.652 4.550 -0.000 0.000 0.291 36 Y C 1.865 177.747 175.900 -0.030 0.000 1.137 36 Y CA 0.973 59.053 58.100 -0.034 0.000 1.202 36 Y CB -0.686 37.752 38.460 -0.038 0.000 0.990 36 Y HN -0.031 nan 8.280 nan 0.000 0.537 37 E N 1.072 121.099 120.200 -0.287 0.000 2.077 37 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 37 E C 2.208 178.765 176.600 -0.071 0.000 0.989 37 E CA 1.430 57.738 56.400 -0.153 0.000 0.800 37 E CB -0.405 29.149 29.700 -0.244 0.000 0.746 37 E HN 0.365 nan 8.360 nan 0.000 0.452 38 V N 0.829 120.692 119.914 -0.086 0.000 2.233 38 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 38 V C 2.185 178.265 176.094 -0.024 0.000 1.050 38 V CA 1.587 63.854 62.300 -0.055 0.000 1.010 38 V CB -0.436 31.354 31.823 -0.055 0.000 0.637 38 V HN 0.315 nan 8.190 nan 0.000 0.444 39 I N -0.387 120.181 120.570 -0.003 0.000 2.252 39 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 39 I C 2.465 178.598 176.117 0.026 0.000 1.102 39 I CA 1.556 62.865 61.300 0.015 0.000 1.385 39 I CB -1.165 36.847 38.000 0.020 0.000 1.064 39 I HN 0.377 nan 8.210 nan 0.000 0.414 40 K N 0.868 121.291 120.400 0.038 0.000 2.063 40 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 40 K C 1.785 178.412 176.600 0.044 0.000 1.048 40 K CA 1.608 57.917 56.287 0.037 0.000 0.928 40 K CB -0.309 32.227 32.500 0.061 0.000 0.713 40 K HN 0.418 nan 8.250 nan 0.000 0.442 41 N N 1.129 119.857 118.700 0.047 0.000 2.409 41 N HA -0.144 4.596 4.740 -0.000 0.000 0.179 41 N C 0.901 176.473 175.510 0.103 0.000 1.032 41 N CA 1.123 54.230 53.050 0.094 0.000 0.898 41 N CB 0.041 38.569 38.487 0.069 0.000 0.971 41 N HN 0.059 nan 8.380 nan 0.000 0.441 42 D N 1.013 121.427 120.400 0.023 0.000 2.084 42 D HA -0.075 4.565 4.640 -0.000 0.000 0.196 42 D C 2.122 178.476 176.300 0.089 0.000 0.985 42 D CA 0.933 54.940 54.000 0.013 0.000 0.826 42 D CB -0.298 40.507 40.800 0.008 0.000 0.978 42 D HN 0.057 nan 8.370 nan 0.000 0.456 43 V N 0.886 120.854 119.914 0.091 0.000 2.332 43 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 43 V C 2.381 178.486 176.094 0.017 0.000 1.055 43 V CA 1.735 64.098 62.300 0.105 0.000 1.038 43 V CB -0.460 31.422 31.823 0.099 0.000 0.651 43 V HN 0.137 nan 8.190 nan 0.000 0.450 44 E N -0.709 119.515 120.200 0.041 0.000 2.085 44 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 44 E C 2.132 178.719 176.600 -0.022 0.000 0.994 44 E CA 1.742 58.148 56.400 0.009 0.000 0.801 44 E CB -0.147 29.590 29.700 0.062 0.000 0.743 44 E HN 0.757 nan 8.360 nan 0.000 0.453 45 H N 0.227 119.262 119.070 -0.059 0.000 2.363 45 H HA 0.021 4.577 4.556 -0.000 0.000 0.301 45 H C 0.451 175.726 175.328 -0.089 0.000 1.074 45 H CA 1.094 57.103 56.048 -0.065 0.000 1.354 45 H CB -0.131 29.608 29.762 -0.039 0.000 1.397 45 H HN 0.083 nan 8.280 nan 0.000 0.516 49 A N 1.177 123.830 122.820 -0.279 0.000 1.908 49 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 49 A C 1.094 178.441 177.584 -0.394 0.000 1.181 49 A CA 2.228 54.097 52.037 -0.280 0.000 0.627 49 A CB -0.355 18.588 19.000 -0.095 0.000 0.818 49 A HN 0.291 nan 8.150 nan 0.000 0.445 50 D N -1.197 119.041 120.400 -0.271 0.000 2.325 50 D HA 0.083 4.723 4.640 -0.000 0.000 0.225 50 D C -0.504 175.646 176.300 -0.250 0.000 1.096 50 D CA 0.072 53.971 54.000 -0.167 0.000 0.844 50 D CB -0.268 40.561 40.800 0.048 0.000 0.925 50 D HN 0.563 nan 8.370 nan 0.000 0.513 51 H N -0.274 118.607 119.070 -0.315 0.000 2.756 51 H HA -0.169 4.387 4.556 0.000 0.000 0.315 51 H C 0.033 175.237 175.328 -0.208 0.000 1.210 51 H CA 0.429 56.258 56.048 -0.365 0.000 1.150 51 H CB -2.037 27.216 29.762 -0.848 0.000 1.463 51 H HN 0.315 nan 8.280 nan 0.000 0.427 52 I N 1.622 122.146 120.570 -0.077 0.000 2.312 52 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 52 I C 0.766 176.905 176.117 0.036 0.000 1.008 52 I CA 0.036 61.338 61.300 0.003 0.000 1.226 52 I CB 1.480 39.464 38.000 -0.027 0.000 1.371 52 I HN 0.024 nan 8.210 nan 0.000 0.468 53 T N 6.310 120.896 114.554 0.053 0.000 2.829 53 T HA 0.580 4.930 4.350 -0.000 0.000 0.282 53 T C -0.907 173.837 174.700 0.074 0.000 0.990 53 T CA -0.287 61.800 62.100 -0.023 0.000 1.028 53 T CB 0.832 69.686 68.868 -0.023 0.000 0.951 53 T HN 0.455 nan 8.240 nan 0.000 0.460 54 Y N -0.424 119.852 120.300 -0.040 0.000 2.597 54 Y HA 0.802 5.352 4.550 -0.000 0.000 0.340 54 Y C -0.925 174.953 175.900 -0.037 0.000 1.097 54 Y CA -1.293 56.785 58.100 -0.037 0.000 1.037 54 Y CB 1.519 39.944 38.460 -0.059 0.000 1.305 54 Y HN 0.475 nan 8.280 nan 0.000 0.463 55 E N 0.567 120.837 120.200 0.117 0.000 2.321 55 E HA 0.463 4.813 4.350 -0.000 0.000 0.278 55 E C -0.539 176.104 176.600 0.071 0.000 0.902 55 E CA -0.782 55.636 56.400 0.030 0.000 0.758 55 E CB 1.981 31.680 29.700 -0.001 0.000 1.213 55 E HN 1.291 nan 8.360 nan 0.000 0.426 56 G N 3.001 111.830 108.800 0.049 0.000 2.350 56 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.298 56 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.298 56 G C -0.225 174.695 174.900 0.033 0.000 1.037 56 G CA 0.235 45.357 45.100 0.037 0.000 1.074 56 G HN 0.331 nan 8.290 nan 0.000 0.511 57 L N 0.152 121.401 121.223 0.042 0.000 2.282 57 L HA 0.306 4.646 4.340 -0.000 0.000 0.288 57 L C 0.668 177.503 176.870 -0.059 0.000 1.033 57 L CA -1.168 53.654 54.840 -0.031 0.000 0.807 57 L CB 1.271 43.296 42.059 -0.057 0.000 1.209 57 L HN 0.212 nan 8.230 nan 0.000 0.423 58 N N 2.840 121.479 118.700 -0.101 0.000 2.411 58 N HA -0.049 4.691 4.740 -0.000 0.000 0.265 58 N C 0.412 175.863 175.510 -0.099 0.000 1.266 58 N CA 0.669 53.669 53.050 -0.084 0.000 0.889 58 N CB 0.725 39.161 38.487 -0.085 0.000 1.069 58 N HN 0.486 nan 8.380 nan 0.000 0.476 59 K N 1.307 121.673 120.400 -0.056 0.000 2.358 59 K HA 0.130 4.450 4.320 -0.000 0.000 0.197 59 K C -0.386 176.195 176.600 -0.033 0.000 1.025 59 K CA 0.065 56.322 56.287 -0.050 0.000 1.104 59 K CB 0.465 32.950 32.500 -0.024 0.000 0.855 59 K HN 0.526 nan 8.250 nan 0.000 0.531 60 E N 1.008 121.192 120.200 -0.026 0.000 2.216 60 E HA 0.248 4.598 4.350 -0.000 0.000 0.279 60 E C -0.561 176.036 176.600 -0.005 0.000 0.997 60 E CA -0.316 56.078 56.400 -0.011 0.000 0.817 60 E CB 1.631 31.328 29.700 -0.005 0.000 1.096 60 E HN 0.149 nan 8.360 nan 0.000 0.393 61 A N 2.728 125.546 122.820 -0.003 0.000 2.483 61 A HA 0.374 4.694 4.320 -0.000 0.000 0.238 61 A C 0.496 178.084 177.584 0.007 0.000 1.070 61 A CA 0.067 52.107 52.037 0.005 0.000 0.770 61 A CB 0.074 19.068 19.000 -0.010 0.000 1.008 61 A HN 0.646 nan 8.150 nan 0.000 0.497 62 T N -0.552 114.012 114.554 0.017 0.000 2.901 62 T HA 0.677 5.027 4.350 -0.000 0.000 0.293 62 T C -0.933 173.735 174.700 -0.054 0.000 1.084 62 T CA -0.942 61.147 62.100 -0.019 0.000 1.008 62 T CB 1.617 70.474 68.868 -0.019 0.000 1.170 62 T HN 0.557 nan 8.240 nan 0.000 0.509 63 E N 0.236 120.372 120.200 -0.106 0.000 2.179 63 E HA 0.621 4.971 4.350 -0.000 0.000 0.275 63 E C 0.037 176.463 176.600 -0.290 0.000 0.945 63 E CA -0.652 55.645 56.400 -0.172 0.000 0.792 63 E CB 1.980 31.580 29.700 -0.167 0.000 1.125 63 E HN 0.955 nan 8.360 nan 0.000 0.397 64 G N 1.365 109.960 108.800 -0.342 0.000 3.176 64 G HA2 0.665 4.625 3.960 -0.000 0.000 0.272 64 G HA3 0.665 4.625 3.960 -0.000 0.000 0.272 64 G C -1.506 173.019 174.900 -0.625 0.000 1.349 64 G CA -0.464 44.409 45.100 -0.377 0.000 0.953 64 G HN 0.374 nan 8.290 nan 0.000 0.559 65 Y N -0.962 119.445 120.300 0.179 0.000 2.504 65 Y HA 0.565 5.115 4.550 -0.000 0.000 0.344 65 Y C 0.419 176.421 175.900 0.169 0.000 1.023 65 Y CA -0.963 57.232 58.100 0.159 0.000 1.020 65 Y CB 2.117 40.685 38.460 0.180 0.000 1.282 65 Y HN 0.365 nan 8.280 nan 0.000 0.454 66 R N 3.748 124.402 120.500 0.256 0.000 2.438 66 R HA 0.568 4.908 4.340 -0.000 0.000 0.287 66 R C -0.644 175.728 176.300 0.120 0.000 1.077 66 R CA -0.252 55.943 56.100 0.159 0.000 1.034 66 R CB 0.534 30.889 30.300 0.092 0.000 0.993 66 R HN 0.769 nan 8.270 nan 0.000 0.459 67 I N -1.097 119.483 120.570 0.017 0.000 3.042 67 I HA 0.619 4.789 4.170 -0.000 0.000 0.310 67 I C -0.503 175.537 176.117 -0.128 0.000 1.117 67 I CA -0.834 60.409 61.300 -0.095 0.000 1.003 67 I CB 2.455 40.277 38.000 -0.296 0.000 1.228 67 I HN 0.599 nan 8.210 nan 0.000 0.443 68 T N 0.644 115.118 114.554 -0.134 0.000 2.916 68 T HA 0.922 5.272 4.350 -0.000 0.000 0.292 68 T C -0.596 173.952 174.700 -0.255 0.000 1.064 68 T CA -0.593 61.406 62.100 -0.169 0.000 1.011 68 T CB 1.968 70.758 68.868 -0.130 0.000 1.152 68 T HN 1.319 nan 8.240 nan 0.000 0.510 69 A N 1.609 124.225 122.820 -0.339 0.000 2.606 69 A HA 0.754 5.074 4.320 -0.000 0.000 0.293 69 A C -1.127 176.228 177.584 -0.381 0.000 1.082 69 A CA -1.045 50.654 52.037 -0.563 0.000 0.685 69 A CB 1.387 19.809 19.000 -0.962 0.000 1.284 69 A HN 0.779 nan 8.150 nan 0.000 0.408 70 N N 0.871 119.346 118.700 -0.375 0.000 2.487 70 N HA 0.415 5.155 4.740 -0.000 0.000 0.292 70 N C -0.626 174.740 175.510 -0.239 0.000 1.108 70 N CA -0.291 52.609 53.050 -0.250 0.000 0.956 70 N CB 1.583 39.948 38.487 -0.203 0.000 1.176 70 N HN 0.682 nan 8.380 nan 0.000 0.484 71 Q N 1.347 121.047 119.800 -0.165 0.000 2.296 71 Q HA 0.063 4.403 4.340 -0.000 0.000 0.263 71 Q C -0.593 175.325 176.000 -0.136 0.000 1.026 71 Q CA -0.123 55.606 55.803 -0.123 0.000 0.912 71 Q CB 0.338 29.032 28.738 -0.073 0.000 1.198 71 Q HN 0.285 nan 8.270 nan 0.000 0.407 72 K N 2.227 122.528 120.400 -0.164 0.000 2.453 72 K HA 0.072 4.392 4.320 -0.000 0.000 0.280 72 K C -0.700 175.722 176.600 -0.297 0.000 1.045 72 K CA 0.260 56.373 56.287 -0.290 0.000 1.059 72 K CB 0.354 32.593 32.500 -0.436 0.000 0.901 72 K HN 0.489 nan 8.250 nan 0.000 0.475 73 S N 4.881 120.423 115.700 -0.264 0.000 2.422 73 S HA 0.364 4.834 4.470 -0.000 0.000 0.298 73 S C -0.942 173.546 174.600 -0.186 0.000 1.118 73 S CA -0.774 57.341 58.200 -0.142 0.000 1.083 73 S CB 0.036 63.188 63.200 -0.081 0.000 0.971 73 S HN 0.460 nan 8.310 nan 0.000 0.478 74 F N 4.409 124.362 119.950 0.005 0.000 2.434 74 F HA 0.238 4.765 4.527 0.000 0.000 0.358 74 F C 1.395 177.204 175.800 0.015 0.000 1.136 74 F CA -0.256 57.754 58.000 0.015 0.000 1.157 74 F CB 0.700 39.714 39.000 0.022 0.000 1.167 74 F HN 0.628 nan 8.300 nan 0.000 0.539 75 S N 3.017 118.795 115.700 0.130 0.000 2.589 75 S HA 0.117 4.587 4.470 -0.000 0.000 0.265 75 S C 1.388 176.051 174.600 0.105 0.000 1.342 75 S CA -0.666 57.588 58.200 0.089 0.000 1.005 75 S CB 1.155 64.381 63.200 0.045 0.000 0.909 75 S HN 0.791 nan 8.310 nan 0.000 0.555 76 K N 0.703 121.145 120.400 0.070 0.000 2.002 76 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 76 K C 2.186 178.817 176.600 0.051 0.000 1.048 76 K CA 1.629 57.949 56.287 0.055 0.000 0.930 76 K CB -0.397 32.125 32.500 0.037 0.000 0.714 76 K HN 0.793 nan 8.250 nan 0.000 0.438 77 E N 0.568 120.796 120.200 0.046 0.000 2.086 77 E HA -0.285 4.065 4.350 -0.000 0.000 0.205 77 E C 1.919 178.554 176.600 0.059 0.000 1.027 77 E CA 2.071 58.497 56.400 0.043 0.000 0.830 77 E CB -0.057 29.665 29.700 0.035 0.000 0.751 77 E HN 0.399 nan 8.360 nan 0.000 0.456 78 E N -0.062 120.188 120.200 0.084 0.000 2.118 78 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 78 E C 2.140 178.813 176.600 0.122 0.000 0.992 78 E CA 1.045 57.519 56.400 0.122 0.000 0.804 78 E CB -0.072 29.739 29.700 0.185 0.000 0.741 78 E HN 0.349 nan 8.360 nan 0.000 0.458 79 I N 1.205 121.833 120.570 0.098 0.000 2.333 79 I HA -0.193 3.977 4.170 -0.000 0.000 0.246 79 I C 2.025 178.155 176.117 0.022 0.000 1.106 79 I CA 0.985 62.312 61.300 0.045 0.000 1.411 79 I CB -0.190 37.821 38.000 0.018 0.000 1.082 79 I HN 0.108 nan 8.210 nan 0.000 0.420 80 E N 1.453 121.669 120.200 0.027 0.000 2.368 80 E HA 0.183 4.533 4.350 -0.000 0.000 0.188 80 E C 1.290 177.908 176.600 0.030 0.000 1.061 80 E CA 0.344 56.755 56.400 0.019 0.000 0.933 80 E CB 0.297 30.004 29.700 0.012 0.000 1.091 80 E HN 0.383 nan 8.360 nan 0.000 0.458 81 A N 1.032 123.878 122.820 0.043 0.000 2.169 81 A HA 0.196 4.516 4.320 -0.000 0.000 0.210 81 A C 1.076 178.693 177.584 0.055 0.000 1.168 81 A CA -0.268 51.797 52.037 0.048 0.000 0.813 81 A CB -0.008 19.025 19.000 0.055 0.000 0.861 81 A HN 0.245 nan 8.150 nan 0.000 0.481 82 L N 1.473 122.730 121.223 0.056 0.000 2.456 82 L HA 0.172 4.512 4.340 -0.000 0.000 0.277 82 L C 0.326 177.235 176.870 0.065 0.000 1.124 82 L CA -0.212 54.669 54.840 0.069 0.000 0.880 82 L CB 0.336 42.432 42.059 0.062 0.000 1.192 82 L HN 0.214 nan 8.230 nan 0.000 0.463 83 K N 3.391 123.838 120.400 0.079 0.000 2.249 83 K HA 0.110 4.430 4.320 -0.000 0.000 0.280 83 K C -0.119 176.545 176.600 0.106 0.000 1.033 83 K CA -0.277 56.054 56.287 0.073 0.000 0.946 83 K CB 0.616 33.152 32.500 0.061 0.000 1.005 83 K HN 0.507 nan 8.250 nan 0.000 0.469 84 D N 2.575 123.029 120.400 0.091 0.000 2.746 84 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 84 D C -1.218 175.179 176.300 0.161 0.000 1.129 84 D CA 1.113 55.186 54.000 0.121 0.000 0.691 84 D CB -0.921 39.960 40.800 0.136 0.000 1.077 84 D HN 0.639 nan 8.370 nan 0.000 0.432 85 Q N -0.537 119.307 119.800 0.072 0.000 2.271 85 Q HA 0.435 4.775 4.340 -0.000 0.000 0.268 85 Q C -0.517 175.449 176.000 -0.058 0.000 1.021 85 Q CA -0.942 54.849 55.803 -0.020 0.000 0.802 85 Q CB 2.489 31.193 28.738 -0.055 0.000 1.282 85 Q HN -0.187 nan 8.270 nan 0.000 0.431 86 K N 2.737 123.081 120.400 -0.093 0.000 2.292 86 K HA 0.523 4.843 4.320 -0.000 0.000 0.257 86 K C -2.516 173.999 176.600 -0.141 0.000 0.940 86 K CA -2.117 54.117 56.287 -0.089 0.000 0.811 86 K CB 1.715 34.181 32.500 -0.058 0.000 1.120 86 K HN 0.412 nan 8.250 nan 0.000 0.428 87 P HA 0.284 nan 4.420 nan 0.000 0.275 87 P C -0.369 176.845 177.300 -0.144 0.000 1.228 87 P CA -0.318 62.684 63.100 -0.163 0.000 0.786 87 P CB 0.941 32.564 31.700 -0.128 0.000 0.927 93 S N -0.692 115.081 115.700 0.123 0.000 2.819 93 S HA 0.496 4.966 4.470 -0.000 0.000 0.299 93 S C 0.249 174.890 174.600 0.068 0.000 1.192 93 S CA -0.417 57.827 58.200 0.073 0.000 0.847 93 S CB 1.467 64.699 63.200 0.052 0.000 1.224 93 S HN 0.300 nan 8.310 nan 0.000 0.537 94 D N 1.256 121.683 120.400 0.045 0.000 2.092 94 D HA -0.097 4.543 4.640 -0.000 0.000 0.193 94 D C 1.332 177.655 176.300 0.040 0.000 0.994 94 D CA 1.623 55.643 54.000 0.033 0.000 0.828 94 D CB -0.397 40.416 40.800 0.022 0.000 0.963 94 D HN 0.641 nan 8.370 nan 0.000 0.450 95 D N -0.657 119.776 120.400 0.054 0.000 2.117 95 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 95 D C 0.424 176.774 176.300 0.082 0.000 0.982 95 D CA 0.700 54.736 54.000 0.059 0.000 0.828 95 D CB 0.183 41.022 40.800 0.064 0.000 0.967 95 D HN 0.234 nan 8.370 nan 0.000 0.464 96 H N -0.315 118.757 119.070 0.003 0.000 2.496 96 H HA 0.407 4.963 4.556 -0.000 0.000 0.342 96 H C -0.522 174.813 175.328 0.011 0.000 1.170 96 H CA -0.235 55.817 56.048 0.006 0.000 1.274 96 H CB 0.945 30.710 29.762 0.005 0.000 1.538 96 H HN -0.276 nan 8.280 nan 0.000 0.542 97 K N 2.501 122.682 120.400 -0.365 0.000 2.502 97 K HA 0.336 4.656 4.320 -0.000 0.000 0.257 97 K C -1.552 174.924 176.600 -0.206 0.000 0.938 97 K CA -1.022 55.171 56.287 -0.157 0.000 0.819 97 K CB 2.792 35.232 32.500 -0.100 0.000 1.333 97 K HN 0.292 nan 8.250 nan 0.000 0.434 98 V N 2.492 122.434 119.914 0.046 0.000 2.294 98 V HA 0.078 4.198 4.120 -0.000 0.000 0.272 98 V C 1.268 177.489 176.094 0.211 0.000 1.027 98 V CA -0.354 62.028 62.300 0.137 0.000 0.823 98 V CB 0.441 32.385 31.823 0.202 0.000 1.030 98 V HN 1.025 nan 8.190 nan 0.000 0.457 99 T N -0.360 114.276 114.554 0.137 0.000 3.067 99 T HA 0.088 4.438 4.350 -0.000 0.000 0.257 99 T C 0.820 175.680 174.700 0.266 0.000 1.105 99 T CA 0.484 62.698 62.100 0.189 0.000 1.104 99 T CB 0.359 69.269 68.868 0.070 0.000 0.925 99 T HN 0.499 nan 8.240 nan 0.000 0.498 100 S N 0.574 116.366 115.700 0.153 0.000 2.647 100 S HA 0.638 5.108 4.470 -0.000 0.000 0.300 100 S C -0.463 174.090 174.600 -0.079 0.000 1.129 100 S CA -0.947 57.290 58.200 0.063 0.000 1.029 100 S CB 0.517 63.749 63.200 0.053 0.000 1.007 100 S HN 0.405 nan 8.310 nan 0.000 0.484 101 L N 3.886 124.950 121.223 -0.264 0.000 2.468 101 L HA 0.625 4.965 4.340 -0.000 0.000 0.254 101 L C 0.319 177.032 176.870 -0.262 0.000 1.171 101 L CA -0.438 54.179 54.840 -0.371 0.000 0.809 101 L CB 1.068 42.770 42.059 -0.595 0.000 1.155 101 L HN 0.680 nan 8.230 nan 0.000 0.473 105 F N 2.670 122.629 119.950 0.016 0.000 2.412 105 F HA 0.248 4.775 4.527 -0.000 0.000 0.348 105 F C 1.646 177.454 175.800 0.014 0.000 1.102 105 F CA 0.337 58.356 58.000 0.033 0.000 1.196 105 F CB 1.534 40.566 39.000 0.055 0.000 1.144 105 F HN 0.837 nan 8.300 nan 0.000 0.541 106 A N 3.451 126.402 122.820 0.218 0.000 1.873 106 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 106 A C 0.644 178.290 177.584 0.103 0.000 1.193 106 A CA 1.423 53.530 52.037 0.116 0.000 0.629 106 A CB -0.435 18.620 19.000 0.092 0.000 0.826 106 A HN 0.727 nan 8.150 nan 0.000 0.447 107 N N 0.293 119.059 118.700 0.109 0.000 2.354 107 N HA 0.407 5.147 4.740 -0.000 0.000 0.287 107 N C -3.166 172.380 175.510 0.061 0.000 1.016 107 N CA -1.308 51.780 53.050 0.064 0.000 0.871 107 N CB 1.469 39.971 38.487 0.025 0.000 1.299 107 N HN 0.181 nan 8.380 nan 0.000 0.482 108 P HA 0.250 nan 4.420 nan 0.000 0.271 108 P C -0.334 176.940 177.300 -0.043 0.000 1.218 108 P CA -0.108 63.024 63.100 0.053 0.000 0.780 108 P CB 1.093 32.836 31.700 0.072 0.000 0.901 109 I N 1.350 121.851 120.570 -0.115 0.000 2.336 109 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 109 I C 0.731 176.800 176.117 -0.080 0.000 0.991 109 I CA -0.853 60.352 61.300 -0.159 0.000 1.227 109 I CB 1.397 39.207 38.000 -0.316 0.000 1.366 109 I HN 0.319 nan 8.210 nan 0.000 0.466 110 A N 7.727 130.513 122.820 -0.057 0.000 2.488 110 A HA 0.516 4.836 4.320 -0.000 0.000 0.249 110 A C -0.156 177.412 177.584 -0.028 0.000 1.083 110 A CA -0.049 51.971 52.037 -0.029 0.000 0.768 110 A CB 0.086 19.073 19.000 -0.022 0.000 1.017 110 A HN 0.691 nan 8.150 nan 0.000 0.496 111 L N 1.659 122.876 121.223 -0.010 0.000 2.358 111 L HA 0.484 4.824 4.340 -0.000 0.000 0.268 111 L C 0.955 177.825 176.870 0.001 0.000 1.032 111 L CA -0.541 54.298 54.840 -0.002 0.000 0.805 111 L CB 1.684 43.751 42.059 0.014 0.000 1.253 111 L HN 0.725 nan 8.230 nan 0.000 0.452 112 S N -0.640 115.061 115.700 0.003 0.000 2.672 112 S HA 0.258 4.728 4.470 -0.000 0.000 0.276 112 S C 0.784 175.386 174.600 0.003 0.000 1.207 112 S CA -0.649 57.552 58.200 0.002 0.000 1.002 112 S CB 1.182 64.383 63.200 0.001 0.000 0.998 112 S HN 0.560 nan 8.310 nan 0.000 0.542 113 K N 2.213 122.614 120.400 0.001 0.000 1.975 113 K HA 0.027 4.347 4.320 -0.000 0.000 0.210 113 K C 1.446 178.045 176.600 -0.000 0.000 1.041 113 K CA 1.075 57.363 56.287 0.001 0.000 0.942 113 K CB -0.250 32.250 32.500 0.000 0.000 0.729 113 K HN 0.440 nan 8.250 nan 0.000 0.439 114 K N 0.344 120.743 120.400 -0.001 0.000 2.361 114 K HA 0.004 4.324 4.320 -0.000 0.000 0.194 114 K C 0.657 177.256 176.600 -0.002 0.000 1.032 114 K CA 0.355 56.641 56.287 -0.003 0.000 1.048 114 K CB 0.398 32.896 32.500 -0.003 0.000 0.842 114 K HN 0.041 nan 8.250 nan 0.000 0.526 115 D N 0.748 121.148 120.400 0.000 0.000 2.525 115 D HA 0.106 4.746 4.640 -0.000 0.000 0.229 115 D C 0.962 177.265 176.300 0.006 0.000 1.202 115 D CA -0.143 53.859 54.000 0.002 0.000 0.828 115 D CB 0.028 40.830 40.800 0.004 0.000 1.008 115 D HN 0.071 nan 8.370 nan 0.000 0.493 116 I N 0.110 120.682 120.570 0.004 0.000 2.208 116 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 116 I C 1.867 177.995 176.117 0.018 0.000 1.097 116 I CA 1.413 62.719 61.300 0.010 0.000 1.363 116 I CB 0.303 38.306 38.000 0.005 0.000 1.051 116 I HN 0.058 nan 8.210 nan 0.000 0.413 117 E N 0.333 120.536 120.200 0.004 0.000 2.051 117 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 117 E C 1.757 178.379 176.600 0.035 0.000 0.991 117 E CA 1.556 57.956 56.400 0.001 0.000 0.799 117 E CB -0.112 29.570 29.700 -0.030 0.000 0.748 117 E HN 0.560 nan 8.360 nan 0.000 0.449 118 D N 0.855 121.274 120.400 0.031 0.000 2.117 118 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 118 D C 1.479 177.810 176.300 0.052 0.000 0.987 118 D CA 1.075 55.101 54.000 0.043 0.000 0.829 118 D CB -0.405 40.411 40.800 0.027 0.000 0.961 118 D HN 0.105 nan 8.370 nan 0.000 0.460 119 D N 0.425 120.848 120.400 0.039 0.000 2.149 119 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 119 D C 1.960 178.292 176.300 0.053 0.000 0.990 119 D CA 1.373 55.392 54.000 0.031 0.000 0.839 119 D CB -0.188 40.621 40.800 0.016 0.000 0.948 119 D HN 0.165 nan 8.370 nan 0.000 0.460 120 A N 0.471 123.351 122.820 0.101 0.000 1.873 120 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 120 A C 2.073 179.817 177.584 0.267 0.000 1.186 120 A CA 1.309 53.463 52.037 0.194 0.000 0.616 120 A CB -0.585 18.583 19.000 0.280 0.000 0.823 120 A HN 0.180 nan 8.150 nan 0.000 0.442 121 Q N -0.565 119.415 119.800 0.300 0.000 2.096 121 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 121 Q C 2.434 178.505 176.000 0.119 0.000 0.982 121 Q CA 1.371 57.358 55.803 0.307 0.000 0.850 121 Q CB -0.423 28.455 28.738 0.232 0.000 0.901 121 Q HN 0.684 nan 8.270 nan 0.000 0.422 122 A N 1.043 123.906 122.820 0.071 0.000 1.883 122 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 122 A C 2.088 179.661 177.584 -0.019 0.000 1.186 122 A CA 1.326 53.376 52.037 0.022 0.000 0.624 122 A CB -0.736 18.272 19.000 0.013 0.000 0.822 122 A HN 0.357 nan 8.150 nan 0.000 0.444 123 L N -0.218 120.983 121.223 -0.037 0.000 1.994 123 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 123 L C 2.447 179.232 176.870 -0.141 0.000 1.071 123 L CA 1.973 56.757 54.840 -0.094 0.000 0.745 123 L CB -0.339 41.660 42.059 -0.100 0.000 0.892 123 L HN 0.178 nan 8.230 nan 0.000 0.431 124 V N -0.951 118.832 119.914 -0.217 0.000 2.332 124 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 124 V C 2.531 178.507 176.094 -0.197 0.000 1.055 124 V CA 1.992 64.071 62.300 -0.368 0.000 1.038 124 V CB -0.640 30.755 31.823 -0.715 0.000 0.651 124 V HN 0.499 nan 8.190 nan 0.000 0.450 125 S N 0.499 116.147 115.700 -0.086 0.000 2.345 125 S HA -0.164 4.306 4.470 -0.000 0.000 0.219 125 S C 2.261 176.850 174.600 -0.019 0.000 1.031 125 S CA 1.610 59.800 58.200 -0.017 0.000 0.984 125 S CB -0.369 62.845 63.200 0.023 0.000 0.874 125 S HN 0.804 nan 8.310 nan 0.000 0.451 126 S N 1.784 117.468 115.700 -0.026 0.000 2.368 126 S HA 0.012 4.482 4.470 -0.000 0.000 0.224 126 S C 1.596 176.188 174.600 -0.014 0.000 1.029 126 S CA 0.927 59.117 58.200 -0.016 0.000 0.988 126 S CB -0.283 62.904 63.200 -0.021 0.000 0.838 126 S HN 0.382 nan 8.310 nan 0.000 0.462 127 K N 0.067 120.447 120.400 -0.034 0.000 2.361 127 K HA 0.419 4.739 4.320 -0.000 0.000 0.194 127 K C -0.132 176.466 176.600 -0.003 0.000 1.032 127 K CA 0.079 56.371 56.287 0.009 0.000 1.048 127 K CB 0.299 32.819 32.500 0.034 0.000 0.842 127 K HN 0.419 nan 8.250 nan 0.000 0.526 128 I N 1.391 121.904 120.570 -0.095 0.000 2.441 128 I HA 0.116 4.286 4.170 -0.000 0.000 0.295 128 I C -0.103 176.005 176.117 -0.014 0.000 0.994 128 I CA -0.962 60.247 61.300 -0.151 0.000 1.144 128 I CB 1.776 39.529 38.000 -0.411 0.000 1.314 128 I HN -0.013 nan 8.210 nan 0.000 0.445 129 Q N 4.766 124.608 119.800 0.069 0.000 2.618 129 Q HA -0.147 4.193 4.340 -0.000 0.000 0.344 129 Q C -0.172 175.941 176.000 0.188 0.000 1.073 129 Q CA 1.102 56.996 55.803 0.151 0.000 1.105 129 Q CB 0.040 28.933 28.738 0.259 0.000 1.028 129 Q HN 0.507 nan 8.270 nan 0.000 0.397 130 D N 1.675 122.173 120.400 0.164 0.000 2.911 130 D HA -0.219 4.421 4.640 -0.000 0.000 0.227 130 D C 0.900 177.362 176.300 0.271 0.000 1.164 130 D CA 0.872 54.985 54.000 0.189 0.000 0.782 130 D CB -1.221 39.705 40.800 0.211 0.000 1.094 130 D HN 0.860 nan 8.370 nan 0.000 0.425 131 G N 1.520 110.435 108.800 0.191 0.000 2.469 131 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 131 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 131 G C 1.397 176.440 174.900 0.239 0.000 1.150 131 G CA 1.257 46.465 45.100 0.180 0.000 0.763 131 G HN 0.520 nan 8.290 nan 0.000 0.561 132 E N 1.379 121.664 120.200 0.141 0.000 2.333 132 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 132 E C 1.842 178.494 176.600 0.087 0.000 1.007 132 E CA 0.980 57.442 56.400 0.104 0.000 0.845 132 E CB -0.378 29.355 29.700 0.054 0.000 0.766 132 E HN 0.440 nan 8.360 nan 0.000 0.507 133 K N -0.261 120.180 120.400 0.068 0.000 2.366 133 K HA 0.003 4.323 4.320 -0.000 0.000 0.198 133 K C -0.058 176.475 176.600 -0.112 0.000 1.044 133 K CA 0.374 56.614 56.287 -0.079 0.000 0.973 133 K CB -0.019 32.366 32.500 -0.191 0.000 0.767 133 K HN 0.133 nan 8.250 nan 0.000 0.475 134 Y N 1.244 121.620 120.300 0.126 0.000 2.342 134 Y HA 0.259 4.809 4.550 0.000 0.000 0.334 134 Y C 0.100 176.184 175.900 0.306 0.000 1.067 134 Y CA -0.690 57.547 58.100 0.229 0.000 1.128 134 Y CB 1.214 39.813 38.460 0.231 0.000 1.200 134 Y HN -0.273 nan 8.280 nan 0.000 0.464 135 K N 3.487 124.168 120.400 0.468 0.000 2.244 135 K HA 0.400 4.720 4.320 -0.000 0.000 0.260 135 K C -1.058 175.760 176.600 0.362 0.000 0.951 135 K CA -1.089 55.415 56.287 0.362 0.000 0.826 135 K CB 1.195 33.767 32.500 0.121 0.000 1.108 135 K HN 0.664 nan 8.250 nan 0.000 0.433 136 L N 4.701 125.926 121.223 0.004 0.000 2.514 136 L HA -0.014 4.326 4.340 -0.000 0.000 0.280 136 L C 0.377 177.190 176.870 -0.097 0.000 1.223 136 L CA 0.896 55.373 54.840 -0.605 0.000 0.864 136 L CB 0.405 42.036 42.059 -0.714 0.000 1.118 136 L HN 0.900 nan 8.230 nan 0.000 0.494 137 W N 4.697 125.715 121.300 -0.471 0.000 3.517 137 W HA 0.229 4.889 4.660 0.000 0.000 0.234 137 W C -0.105 176.192 176.519 -0.370 0.000 0.972 137 W CA -0.102 56.971 57.345 -0.453 0.000 2.002 137 W CB 0.520 29.422 29.460 -0.931 0.000 1.018 137 W HN 0.565 nan 8.180 nan 0.000 0.712 138 K N 1.451 121.608 120.400 -0.404 0.000 2.525 138 K HA 0.365 4.685 4.320 -0.000 0.000 0.254 138 K C -1.813 174.650 176.600 -0.229 0.000 0.934 138 K CA -0.435 55.601 56.287 -0.419 0.000 0.802 138 K CB 2.574 34.832 32.500 -0.403 0.000 1.295 138 K HN -0.231 nan 8.250 nan 0.000 0.433 139 V N 3.383 123.183 119.914 -0.190 0.000 2.350 139 V HA 0.215 4.335 4.120 -0.000 0.000 0.276 139 V C -0.697 175.346 176.094 -0.084 0.000 1.028 139 V CA -0.490 61.744 62.300 -0.110 0.000 0.860 139 V CB 1.258 33.027 31.823 -0.090 0.000 0.990 139 V HN 0.697 nan 8.190 nan 0.000 0.453 140 D N 4.160 124.531 120.400 -0.049 0.000 2.472 140 D HA 0.308 4.948 4.640 -0.000 0.000 0.234 140 D C 0.824 177.121 176.300 -0.005 0.000 1.088 140 D CA -0.474 53.509 54.000 -0.028 0.000 0.882 140 D CB 1.485 42.279 40.800 -0.011 0.000 1.037 140 D HN 0.423 nan 8.370 nan 0.000 0.520 141 K N 0.546 120.941 120.400 -0.008 0.000 2.155 141 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 141 K C 2.023 178.632 176.600 0.014 0.000 1.052 141 K CA 1.057 57.347 56.287 0.004 0.000 0.948 141 K CB 0.181 32.680 32.500 -0.002 0.000 0.728 141 K HN 0.321 nan 8.250 nan 0.000 0.448 142 S N 1.622 117.329 115.700 0.012 0.000 2.368 142 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 142 S C 1.605 176.224 174.600 0.031 0.000 1.030 142 S CA 1.081 59.292 58.200 0.019 0.000 0.999 142 S CB -0.183 63.026 63.200 0.015 0.000 0.844 142 S HN 0.230 nan 8.310 nan 0.000 0.459 143 K N 0.997 121.421 120.400 0.039 0.000 2.404 143 K HA 0.235 4.555 4.320 -0.000 0.000 0.194 143 K C -0.327 176.321 176.600 0.081 0.000 1.023 143 K CA -0.139 56.185 56.287 0.062 0.000 1.094 143 K CB 0.038 32.580 32.500 0.070 0.000 0.841 143 K HN 0.226 nan 8.250 nan 0.000 0.523 144 K N 2.004 122.440 120.400 0.059 0.000 3.148 144 K HA -0.215 4.105 4.320 -0.000 0.000 0.267 144 K C -0.904 175.744 176.600 0.080 0.000 0.996 144 K CA 1.119 57.446 56.287 0.066 0.000 0.737 144 K CB -1.760 30.785 32.500 0.075 0.000 1.308 144 K HN 0.583 nan 8.250 nan 0.000 0.470 145 E N -0.084 120.141 120.200 0.043 0.000 2.321 145 E HA 0.518 4.868 4.350 -0.000 0.000 0.278 145 E C -0.741 175.857 176.600 -0.003 0.000 0.902 145 E CA -1.019 55.379 56.400 -0.003 0.000 0.758 145 E CB 1.521 31.177 29.700 -0.073 0.000 1.213 145 E HN 0.153 nan 8.360 nan 0.000 0.426 146 I N 3.261 123.844 120.570 0.021 0.000 2.437 146 I HA 0.432 4.602 4.170 -0.000 0.000 0.298 146 I C -0.213 175.972 176.117 0.113 0.000 0.984 146 I CA -1.018 60.311 61.300 0.049 0.000 1.214 146 I CB 1.241 39.313 38.000 0.120 0.000 1.365 146 I HN 0.488 nan 8.210 nan 0.000 0.469 147 I N 5.395 125.986 120.570 0.035 0.000 2.466 147 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 147 I C -1.092 175.032 176.117 0.012 0.000 1.026 147 I CA -0.414 60.941 61.300 0.092 0.000 1.078 147 I CB 1.624 39.633 38.000 0.015 0.000 1.249 147 I HN 0.282 nan 8.210 nan 0.000 0.429 148 F N 5.331 125.296 119.950 0.024 0.000 2.469 148 F HA 0.556 5.083 4.527 -0.000 0.000 0.332 148 F C -0.332 175.644 175.800 0.294 0.000 1.103 148 F CA -0.645 57.440 58.000 0.141 0.000 0.979 148 F CB 1.340 40.426 39.000 0.142 0.000 1.137 148 F HN 0.119 nan 8.300 nan 0.000 0.463 149 F N 1.336 121.546 119.950 0.433 0.000 2.443 149 F HA 0.374 4.901 4.527 0.000 0.000 0.335 149 F C 0.435 176.452 175.800 0.362 0.000 1.104 149 F CA -1.426 56.748 58.000 0.289 0.000 1.013 149 F CB 1.379 40.394 39.000 0.025 0.000 1.136 149 F HN 0.432 nan 8.300 nan 0.000 0.470 150 Q N 1.117 121.159 119.800 0.403 0.000 2.421 150 Q HA 0.375 4.715 4.340 -0.000 0.000 0.255 150 Q C -0.141 175.874 176.000 0.026 0.000 1.013 150 Q CA 0.008 55.792 55.803 -0.032 0.000 0.895 150 Q CB 0.900 29.534 28.738 -0.173 0.000 1.271 150 Q HN 0.849 nan 8.270 nan 0.000 0.460 151 T N -0.104 114.405 114.554 -0.076 0.000 2.907 151 T HA 0.528 4.878 4.350 -0.000 0.000 0.290 151 T C -1.576 173.055 174.700 -0.115 0.000 1.066 151 T CA -0.694 61.361 62.100 -0.075 0.000 1.012 151 T CB 1.233 70.021 68.868 -0.134 0.000 1.184 151 T HN 0.592 nan 8.240 nan 0.000 0.522 152 Y N 0.181 120.318 120.300 -0.273 0.000 2.361 152 Y HA 0.408 4.958 4.550 -0.000 0.000 0.328 152 Y C -0.119 175.646 175.900 -0.225 0.000 1.044 152 Y CA -0.749 57.080 58.100 -0.451 0.000 1.085 152 Y CB 1.142 39.149 38.460 -0.756 0.000 1.194 152 Y HN 1.054 nan 8.280 nan 0.000 0.438 153 E N 4.583 124.286 120.200 -0.829 0.000 2.269 153 E HA -0.280 4.070 4.350 -0.000 0.000 0.223 153 E C 1.088 177.400 176.600 -0.479 0.000 1.244 153 E CA 1.137 57.154 56.400 -0.638 0.000 0.713 153 E CB -1.265 27.994 29.700 -0.735 0.000 1.178 153 E HN 1.332 nan 8.360 nan 0.000 0.370 154 G N -0.464 108.084 108.800 -0.420 0.000 2.253 154 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.251 154 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.251 154 G C 0.164 174.776 174.900 -0.480 0.000 0.998 154 G CA 0.654 45.478 45.100 -0.461 0.000 0.621 154 G HN 0.526 nan 8.290 nan 0.000 0.524 155 H N -0.786 118.268 119.070 -0.025 0.000 2.525 155 H HA 0.540 5.096 4.556 -0.000 0.000 0.340 155 H C -0.045 175.234 175.328 -0.081 0.000 1.168 155 H CA -0.780 55.278 56.048 0.016 0.000 1.247 155 H CB 0.662 30.568 29.762 0.240 0.000 1.568 155 H HN 0.224 nan 8.280 nan 0.000 0.536 156 Y N 0.253 120.519 120.300 -0.056 0.000 2.397 156 Y HA 0.081 4.631 4.550 -0.000 0.000 0.335 156 Y C 0.947 176.612 175.900 -0.393 0.000 1.213 156 Y CA -0.175 57.713 58.100 -0.353 0.000 1.391 156 Y CB 0.572 38.481 38.460 -0.918 0.000 1.293 156 Y HN 0.333 nan 8.280 nan 0.000 0.557 157 I N 4.162 124.651 120.570 -0.135 0.000 2.282 157 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 157 I C -0.879 174.928 176.117 -0.517 0.000 1.090 157 I CA -0.210 60.966 61.300 -0.205 0.000 1.231 157 I CB -0.234 37.693 38.000 -0.122 0.000 1.434 157 I HN 0.467 nan 8.210 nan 0.000 0.487 158 Y N 5.684 125.763 120.300 -0.367 0.000 2.465 158 Y HA 0.192 4.742 4.550 -0.000 0.000 0.331 158 Y C 0.650 176.132 175.900 -0.696 0.000 1.102 158 Y CA 0.127 57.837 58.100 -0.650 0.000 1.358 158 Y CB 0.462 38.726 38.460 -0.327 0.000 1.213 158 Y HN 0.530 nan 8.280 nan 0.000 0.525 159 Q N 2.291 121.527 119.800 -0.940 0.000 2.528 159 Q HA 0.432 4.772 4.340 -0.000 0.000 0.289 159 Q C -1.041 174.836 176.000 -0.206 0.000 1.091 159 Q CA -1.434 54.053 55.803 -0.526 0.000 0.797 159 Q CB 2.249 30.644 28.738 -0.571 0.000 1.466 159 Q HN 0.508 nan 8.270 nan 0.000 0.436 160 K N 0.680 121.048 120.400 -0.053 0.000 2.237 160 K HA 0.189 4.509 4.320 -0.000 0.000 0.270 160 K C 0.213 176.894 176.600 0.135 0.000 1.015 160 K CA 0.050 56.373 56.287 0.059 0.000 0.949 160 K CB 0.640 33.165 32.500 0.042 0.000 0.976 160 K HN 0.690 nan 8.250 nan 0.000 0.472 161 T N -1.902 112.756 114.554 0.173 0.000 3.243 161 T HA 0.122 4.472 4.350 -0.000 0.000 0.264 161 T C -0.013 174.762 174.700 0.125 0.000 1.000 161 T CA -0.490 61.721 62.100 0.185 0.000 0.901 161 T CB -0.056 68.941 68.868 0.216 0.000 1.083 161 T HN 0.332 nan 8.240 nan 0.000 0.559 162 D N 2.625 123.085 120.400 0.101 0.000 2.562 162 D HA 0.125 4.765 4.640 -0.000 0.000 0.271 162 D C 0.968 177.314 176.300 0.078 0.000 1.198 162 D CA -0.351 53.697 54.000 0.079 0.000 1.071 162 D CB -0.429 40.410 40.800 0.064 0.000 1.011 162 D HN 0.637 nan 8.370 nan 0.000 0.327 163 N N 1.031 119.770 118.700 0.064 0.000 2.267 163 N HA -0.002 4.738 4.740 -0.000 0.000 0.226 163 N C -2.077 173.474 175.510 0.068 0.000 1.314 163 N CA -0.800 52.286 53.050 0.061 0.000 0.887 163 N CB 0.486 39.001 38.487 0.047 0.000 1.120 163 N HN -0.032 nan 8.380 nan 0.000 0.440 164 P HA 0.064 nan 4.420 nan 0.000 0.245 164 P C 0.652 177.985 177.300 0.054 0.000 1.212 164 P CA 0.361 63.501 63.100 0.068 0.000 0.774 164 P CB 0.251 31.990 31.700 0.064 0.000 0.999 165 S N -0.741 114.986 115.700 0.045 0.000 2.383 165 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 165 S C 1.112 175.730 174.600 0.031 0.000 1.026 165 S CA 0.846 59.066 58.200 0.034 0.000 0.981 165 S CB -0.569 62.649 63.200 0.029 0.000 0.818 165 S HN 0.295 nan 8.310 nan 0.000 0.472 169 G N 3.358 112.211 108.800 0.089 0.000 3.582 169 G HA2 0.655 4.615 3.960 -0.000 0.000 0.302 169 G HA3 0.655 4.615 3.960 -0.000 0.000 0.302 169 G C -1.111 173.999 174.900 0.350 0.000 1.418 169 G CA -0.099 45.109 45.100 0.181 0.000 0.718 169 G HN 0.274 nan 8.290 nan 0.000 0.479 170 Q N -0.176 119.881 119.800 0.428 0.000 2.501 170 Q HA 0.671 5.011 4.340 -0.000 0.000 0.288 170 Q C -1.447 174.679 176.000 0.209 0.000 1.051 170 Q CA -1.084 54.990 55.803 0.451 0.000 0.788 170 Q CB 3.457 32.406 28.738 0.352 0.000 1.469 170 Q HN 0.179 nan 8.270 nan 0.000 0.416 171 V N 1.474 121.408 119.914 0.034 0.000 2.483 171 V HA 0.413 4.533 4.120 -0.000 0.000 0.297 171 V C -0.926 175.186 176.094 0.029 0.000 1.027 171 V CA -0.645 61.547 62.300 -0.180 0.000 0.855 171 V CB 1.885 33.297 31.823 -0.685 0.000 0.995 171 V HN 0.508 nan 8.190 nan 0.000 0.424 172 V N 6.525 126.456 119.914 0.028 0.000 2.378 172 V HA 0.463 4.583 4.120 -0.000 0.000 0.288 172 V C -0.146 175.889 176.094 -0.098 0.000 1.016 172 V CA -0.500 61.792 62.300 -0.014 0.000 0.840 172 V CB 1.669 33.446 31.823 -0.077 0.000 0.994 172 V HN 0.633 nan 8.190 nan 0.000 0.431 173 L N 5.123 126.319 121.223 -0.046 0.000 2.305 173 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 173 L C -0.108 176.696 176.870 -0.109 0.000 1.085 173 L CA -0.460 54.384 54.840 0.006 0.000 0.813 173 L CB 0.581 42.699 42.059 0.098 0.000 1.157 173 L HN 0.578 nan 8.230 nan 0.000 0.436 174 H N 5.053 124.201 119.070 0.129 0.000 2.504 174 H HA 0.521 5.077 4.556 -0.000 0.000 0.322 174 H C -0.457 174.927 175.328 0.094 0.000 1.055 174 H CA -0.399 55.703 56.048 0.091 0.000 1.231 174 H CB 1.639 31.437 29.762 0.060 0.000 1.417 174 H HN 0.401 nan 8.280 nan 0.000 0.472 175 L N 2.545 123.876 121.223 0.180 0.000 2.319 175 L HA 0.506 4.846 4.340 -0.000 0.000 0.267 175 L C 0.036 176.966 176.870 0.100 0.000 1.011 175 L CA -0.920 53.995 54.840 0.125 0.000 0.818 175 L CB 1.806 43.918 42.059 0.089 0.000 1.316 175 L HN 0.465 nan 8.230 nan 0.000 0.432 176 N N -0.554 118.192 118.700 0.077 0.000 2.405 176 N HA 0.649 5.389 4.740 -0.000 0.000 0.274 176 N C -0.233 175.302 175.510 0.042 0.000 1.170 176 N CA 0.694 53.777 53.050 0.055 0.000 0.848 176 N CB 2.177 40.692 38.487 0.048 0.000 1.629 176 N HN 1.008 nan 8.380 nan 0.000 0.481 177 G N 1.644 110.463 108.800 0.032 0.000 2.498 177 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.245 177 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.245 177 G C -0.884 174.029 174.900 0.023 0.000 1.204 177 G CA -0.404 44.711 45.100 0.024 0.000 0.933 177 G HN 0.668 nan 8.290 nan 0.000 0.574 178 K N 1.658 122.069 120.400 0.019 0.000 2.383 178 K HA 0.144 4.464 4.320 -0.000 0.000 0.286 178 K C 0.323 176.935 176.600 0.020 0.000 1.051 178 K CA -0.041 56.255 56.287 0.016 0.000 0.974 178 K CB 0.001 32.508 32.500 0.011 0.000 0.968 178 K HN 0.478 nan 8.250 nan 0.000 0.475 179 N N 3.891 122.604 118.700 0.021 0.000 3.096 179 N HA -0.212 4.528 4.740 -0.000 0.000 0.305 179 N C -1.049 174.476 175.510 0.025 0.000 1.112 179 N CA 1.221 54.286 53.050 0.025 0.000 0.852 179 N CB -0.479 38.019 38.487 0.018 0.000 0.946 179 N HN 0.517 nan 8.380 nan 0.000 0.628 180 E N -0.408 119.813 120.200 0.036 0.000 2.246 180 E HA 0.313 4.663 4.350 -0.000 0.000 0.266 180 E C -0.642 175.998 176.600 0.068 0.000 0.880 180 E CA -0.795 55.626 56.400 0.035 0.000 0.762 180 E CB 1.915 31.632 29.700 0.029 0.000 1.180 180 E HN -0.031 nan 8.360 nan 0.000 0.416 181 V N 4.072 124.029 119.914 0.072 0.000 2.470 181 V HA -0.002 4.118 4.120 -0.000 0.000 0.276 181 V C 0.898 177.140 176.094 0.247 0.000 1.040 181 V CA 0.181 62.576 62.300 0.158 0.000 1.008 181 V CB 1.061 32.980 31.823 0.160 0.000 0.990 181 V HN 0.643 nan 8.190 nan 0.000 0.477 182 V N 3.463 123.531 119.914 0.257 0.000 2.795 182 V HA 0.143 4.263 4.120 -0.000 0.000 0.243 182 V C 0.838 177.073 176.094 0.235 0.000 1.069 182 V CA 1.291 63.726 62.300 0.224 0.000 1.089 182 V CB 0.569 32.471 31.823 0.132 0.000 0.756 182 V HN 0.985 nan 8.190 nan 0.000 0.471 183 S N -0.490 115.348 115.700 0.229 0.000 2.661 183 S HA 0.697 5.167 4.470 -0.000 0.000 0.268 183 S C -1.404 173.306 174.600 0.183 0.000 1.162 183 S CA -0.561 57.663 58.200 0.040 0.000 0.817 183 S CB 2.002 65.182 63.200 -0.034 0.000 1.141 183 S HN 0.533 nan 8.310 nan 0.000 0.477 184 Y N -1.020 119.239 120.300 -0.069 0.000 2.624 184 Y HA 0.802 5.352 4.550 -0.000 0.000 0.334 184 Y C -1.978 173.898 175.900 -0.040 0.000 1.155 184 Y CA -1.041 57.041 58.100 -0.030 0.000 1.046 184 Y CB 0.794 39.186 38.460 -0.114 0.000 1.316 184 Y HN 0.598 nan 8.280 nan 0.000 0.457 185 D N 2.004 122.473 120.400 0.115 0.000 2.248 185 D HA 0.337 4.977 4.640 -0.000 0.000 0.246 185 D C -1.359 175.001 176.300 0.100 0.000 1.027 185 D CA -0.470 53.549 54.000 0.031 0.000 0.853 185 D CB 2.458 43.314 40.800 0.092 0.000 1.243 185 D HN 0.699 nan 8.370 nan 0.000 0.462 186 Q N 0.452 120.271 119.800 0.032 0.000 2.331 186 Q HA 0.543 4.883 4.340 -0.000 0.000 0.272 186 Q C -1.504 174.569 176.000 0.122 0.000 1.062 186 Q CA -0.655 55.191 55.803 0.072 0.000 0.806 186 Q CB 1.950 30.738 28.738 0.083 0.000 1.312 186 Q HN 0.570 nan 8.270 nan 0.000 0.431 187 T N -0.394 114.302 114.554 0.237 0.000 2.909 187 T HA 0.762 5.112 4.350 -0.000 0.000 0.299 187 T C -0.713 174.216 174.700 0.382 0.000 1.073 187 T CA -0.603 61.680 62.100 0.304 0.000 0.999 187 T CB 1.963 70.952 68.868 0.201 0.000 1.098 187 T HN 0.424 nan 8.240 nan 0.000 0.477 188 T N 2.651 117.397 114.554 0.321 0.000 2.912 188 T HA 0.582 4.932 4.350 -0.000 0.000 0.299 188 T C -0.681 174.037 174.700 0.030 0.000 1.052 188 T CA -0.783 61.456 62.100 0.230 0.000 0.996 188 T CB 1.215 70.234 68.868 0.252 0.000 1.070 188 T HN 0.631 nan 8.240 nan 0.000 0.465 189 L N 2.985 124.187 121.223 -0.035 0.000 2.325 189 L HA 0.698 5.038 4.340 -0.000 0.000 0.278 189 L C 0.387 177.070 176.870 -0.311 0.000 1.023 189 L CA -0.717 53.986 54.840 -0.229 0.000 0.811 189 L CB 1.452 43.342 42.059 -0.281 0.000 1.249 189 L HN 0.793 nan 8.230 nan 0.000 0.431 190 E N 0.286 120.211 120.200 -0.459 0.000 2.445 190 E HA 0.393 4.743 4.350 -0.000 0.000 0.273 190 E C -0.863 175.457 176.600 -0.467 0.000 0.961 190 E CA -0.854 55.340 56.400 -0.344 0.000 0.807 190 E CB 1.824 31.407 29.700 -0.196 0.000 1.362 190 E HN 0.437 nan 8.360 nan 0.000 0.453 191 T N 0.596 115.014 114.554 -0.227 0.000 3.803 191 T HA -0.197 4.153 4.350 -0.000 0.000 0.376 191 T C -0.615 173.955 174.700 -0.217 0.000 0.761 191 T CA 0.695 62.696 62.100 -0.165 0.000 1.962 191 T CB -2.011 66.759 68.868 -0.163 0.000 1.780 191 T HN 0.345 nan 8.240 nan 0.000 0.771 192 F N 1.739 121.624 119.950 -0.108 0.000 2.495 192 F HA 0.401 4.928 4.527 -0.000 0.000 0.365 192 F C 1.223 176.940 175.800 -0.137 0.000 1.090 192 F CA -0.019 57.877 58.000 -0.173 0.000 1.235 192 F CB 0.662 39.541 39.000 -0.201 0.000 1.119 192 F HN -0.074 nan 8.300 nan 0.000 0.562 193 K N 3.532 123.930 120.400 -0.003 0.000 2.316 193 K HA 0.331 4.651 4.320 -0.000 0.000 0.251 193 K C -0.895 175.672 176.600 -0.054 0.000 0.934 193 K CA -0.887 55.383 56.287 -0.028 0.000 0.802 193 K CB 2.176 34.649 32.500 -0.045 0.000 1.171 193 K HN 0.627 nan 8.250 nan 0.000 0.426 194 Q N 2.353 122.109 119.800 -0.074 0.000 2.274 194 Q HA 0.312 4.652 4.340 -0.000 0.000 0.256 194 Q C 1.024 177.013 176.000 -0.018 0.000 0.927 194 Q CA -0.190 55.559 55.803 -0.090 0.000 0.939 194 Q CB 0.994 29.532 28.738 -0.333 0.000 1.201 194 Q HN 0.645 nan 8.270 nan 0.000 0.426 195 I N -1.114 119.479 120.570 0.040 0.000 4.227 195 I HA 0.267 4.437 4.170 -0.000 0.000 0.334 195 I C -0.089 176.076 176.117 0.080 0.000 1.341 195 I CA 0.014 61.341 61.300 0.044 0.000 1.123 195 I CB 0.820 38.834 38.000 0.023 0.000 1.097 195 I HN 0.488 nan 8.210 nan 0.000 0.399 196 Q N 3.198 123.082 119.800 0.139 0.000 2.520 196 Q HA 0.217 4.557 4.340 -0.000 0.000 0.237 196 Q C -1.539 174.589 176.000 0.213 0.000 0.875 196 Q CA -0.583 55.305 55.803 0.141 0.000 1.028 196 Q CB 1.929 30.723 28.738 0.094 0.000 1.534 196 Q HN 0.460 nan 8.270 nan 0.000 0.471 197 K N 3.286 123.816 120.400 0.217 0.000 2.205 197 K HA 0.515 4.835 4.320 -0.000 0.000 0.279 197 K C -0.748 175.855 176.600 0.005 0.000 1.027 197 K CA -0.189 56.168 56.287 0.117 0.000 0.932 197 K CB 1.458 34.042 32.500 0.141 0.000 1.032 197 K HN 0.525 nan 8.250 nan 0.000 0.466 198 E N 1.349 121.507 120.200 -0.069 0.000 2.446 198 E HA 0.121 4.471 4.350 -0.000 0.000 0.276 198 E C -1.413 175.143 176.600 -0.074 0.000 0.969 198 E CA -1.066 55.307 56.400 -0.044 0.000 0.800 198 E CB 2.223 31.918 29.700 -0.009 0.000 1.341 198 E HN 0.662 nan 8.360 nan 0.000 0.460 199 S N 1.379 117.053 115.700 -0.043 0.000 2.510 199 S HA 0.249 4.719 4.470 -0.000 0.000 0.279 199 S C -0.048 174.542 174.600 -0.017 0.000 1.284 199 S CA -0.466 57.712 58.200 -0.038 0.000 1.059 199 S CB -0.055 63.128 63.200 -0.028 0.000 0.901 199 S HN 0.275 nan 8.310 nan 0.000 0.491 200 L N 5.453 126.674 121.223 -0.002 0.000 2.421 200 L HA 0.538 4.878 4.340 -0.000 0.000 0.263 200 L C 0.700 177.636 176.870 0.109 0.000 1.122 200 L CA -0.915 53.962 54.840 0.062 0.000 0.804 200 L CB 0.838 42.950 42.059 0.088 0.000 1.150 200 L HN 0.673 nan 8.230 nan 0.000 0.457 201 I N -1.501 119.180 120.570 0.185 0.000 2.713 201 I HA 0.361 4.531 4.170 -0.000 0.000 0.300 201 I C 0.588 176.846 176.117 0.234 0.000 1.009 201 I CA -0.505 60.889 61.300 0.157 0.000 1.305 201 I CB 1.608 39.681 38.000 0.120 0.000 1.430 201 I HN 0.676 nan 8.210 nan 0.000 0.546 202 T N 1.383 115.965 114.554 0.045 0.000 2.828 202 T HA 0.264 4.614 4.350 -0.000 0.000 0.290 202 T C 0.293 174.786 174.700 -0.345 0.000 1.019 202 T CA -0.524 61.537 62.100 -0.064 0.000 1.031 202 T CB 0.809 69.622 68.868 -0.091 0.000 1.001 202 T HN 0.767 nan 8.240 nan 0.000 0.531 206 A N 1.415 124.113 122.820 -0.203 0.000 1.933 206 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 206 A C 2.271 179.778 177.584 -0.128 0.000 1.175 206 A CA 1.811 53.770 52.037 -0.130 0.000 0.628 206 A CB -0.572 18.314 19.000 -0.190 0.000 0.814 206 A HN 0.151 nan 8.150 nan 0.000 0.444 207 V N 0.066 119.860 119.914 -0.201 0.000 2.358 207 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 207 V C 2.378 178.382 176.094 -0.149 0.000 1.047 207 V CA 2.185 64.371 62.300 -0.190 0.000 1.035 207 V CB -0.770 30.889 31.823 -0.272 0.000 0.658 207 V HN 0.639 nan 8.190 nan 0.000 0.452 208 E N -0.313 119.790 120.200 -0.161 0.000 2.118 208 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 208 E C 2.143 178.765 176.600 0.036 0.000 0.992 208 E CA 1.155 57.515 56.400 -0.067 0.000 0.804 208 E CB -0.193 29.448 29.700 -0.098 0.000 0.741 208 E HN 0.323 nan 8.360 nan 0.000 0.458 209 L N 0.776 121.992 121.223 -0.012 0.000 2.046 209 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 209 L C 2.152 179.055 176.870 0.055 0.000 1.077 209 L CA 1.465 56.329 54.840 0.039 0.000 0.747 209 L CB -0.440 41.626 42.059 0.010 0.000 0.896 209 L HN 0.161 nan 8.230 nan 0.000 0.432 210 L N -2.427 118.769 121.223 -0.045 0.000 2.012 210 L HA -0.296 4.043 4.340 -0.000 0.000 0.210 210 L C 2.489 179.300 176.870 -0.098 0.000 1.073 210 L CA 1.548 56.288 54.840 -0.167 0.000 0.748 210 L CB -0.779 41.064 42.059 -0.360 0.000 0.891 210 L HN 0.293 nan 8.230 nan 0.000 0.431 211 Y N -0.298 119.926 120.300 -0.126 0.000 2.114 211 Y HA -0.372 4.178 4.550 -0.000 0.000 0.284 211 Y C 2.687 178.573 175.900 -0.024 0.000 1.143 211 Y CA 1.699 59.748 58.100 -0.085 0.000 1.135 211 Y CB -0.713 37.709 38.460 -0.063 0.000 0.980 211 Y HN 0.145 nan 8.280 nan 0.000 0.499 212 Y N 1.407 121.675 120.300 -0.053 0.000 2.139 212 Y HA -0.310 4.240 4.550 -0.000 0.000 0.282 212 Y C 1.685 177.488 175.900 -0.162 0.000 1.179 212 Y CA 2.402 60.439 58.100 -0.106 0.000 1.161 212 Y CB -0.525 37.922 38.460 -0.021 0.000 0.970 212 Y HN 0.328 nan 8.280 nan 0.000 0.511 213 Q N 0.580 120.277 119.800 -0.171 0.000 2.225 213 Q HA 0.028 4.368 4.340 -0.000 0.000 0.222 213 Q C 0.037 175.904 176.000 -0.221 0.000 0.887 213 Q CA 0.273 55.938 55.803 -0.230 0.000 0.958 213 Q CB -0.354 28.339 28.738 -0.076 0.000 1.058 213 Q HN 0.556 nan 8.270 nan 0.000 0.459 214 N N 0.822 119.345 118.700 -0.294 0.000 2.725 214 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 214 N C 0.465 175.873 175.510 -0.170 0.000 1.103 214 N CA -0.030 52.861 53.050 -0.266 0.000 0.707 214 N CB -0.044 38.310 38.487 -0.222 0.000 1.043 214 N HN 0.349 nan 8.380 nan 0.000 0.553 215 Q N -0.266 119.425 119.800 -0.181 0.000 2.391 215 Q HA 0.212 4.552 4.340 -0.000 0.000 0.211 215 Q C 0.547 176.481 176.000 -0.111 0.000 0.908 215 Q CA 0.539 56.261 55.803 -0.136 0.000 0.920 215 Q CB 0.535 29.067 28.738 -0.344 0.000 1.056 215 Q HN 0.514 nan 8.270 nan 0.000 0.523 216 L N 1.983 123.128 121.223 -0.130 0.000 2.275 216 L HA 0.288 4.628 4.340 -0.000 0.000 0.288 216 L C 0.271 177.124 176.870 -0.028 0.000 1.046 216 L CA -0.377 54.438 54.840 -0.042 0.000 0.805 216 L CB 1.108 43.193 42.059 0.043 0.000 1.193 216 L HN -0.221 nan 8.230 nan 0.000 0.426 217 K N 2.429 122.771 120.400 -0.096 0.000 2.126 217 K HA 0.240 4.560 4.320 -0.000 0.000 0.257 217 K C -0.115 176.484 176.600 -0.002 0.000 1.007 217 K CA -0.705 55.510 56.287 -0.120 0.000 0.928 217 K CB 0.945 33.224 32.500 -0.368 0.000 1.013 217 K HN 0.515 nan 8.250 nan 0.000 0.473 218 E N 0.596 120.830 120.200 0.057 0.000 2.459 218 E HA -0.144 4.206 4.350 -0.000 0.000 0.264 218 E C -0.599 176.139 176.600 0.229 0.000 1.055 218 E CA 0.713 57.186 56.400 0.123 0.000 0.957 218 E CB 0.055 29.878 29.700 0.206 0.000 0.952 218 E HN 0.453 nan 8.360 nan 0.000 0.448 219 Y N -0.972 119.406 120.300 0.129 0.000 4.079 219 Y HA -0.304 4.246 4.550 0.000 0.000 0.223 219 Y C 0.454 176.425 175.900 0.119 0.000 1.155 219 Y CA 0.629 58.799 58.100 0.117 0.000 1.805 219 Y CB -2.058 36.441 38.460 0.066 0.000 1.571 219 Y HN 0.371 nan 8.280 nan 0.000 0.654 220 S N -1.683 114.140 115.700 0.204 0.000 2.654 220 S HA 0.769 5.239 4.470 -0.000 0.000 0.283 220 S C 0.159 174.855 174.600 0.159 0.000 1.180 220 S CA -0.615 57.707 58.200 0.204 0.000 1.021 220 S CB 2.466 65.760 63.200 0.156 0.000 1.018 220 S HN 0.138 nan 8.310 nan 0.000 0.532 221 T N 1.557 116.206 114.554 0.158 0.000 2.807 221 T HA 0.449 4.799 4.350 -0.000 0.000 0.279 221 T C -0.588 174.184 174.700 0.120 0.000 0.993 221 T CA -0.567 61.606 62.100 0.121 0.000 0.970 221 T CB 1.222 70.150 68.868 0.099 0.000 0.950 221 T HN 0.520 nan 8.240 nan 0.000 0.441 222 V N 5.677 125.663 119.914 0.120 0.000 2.339 222 V HA 0.186 4.306 4.120 -0.000 0.000 0.261 222 V C 1.272 177.427 176.094 0.102 0.000 1.058 222 V CA -0.402 61.966 62.300 0.114 0.000 0.897 222 V CB 0.644 32.536 31.823 0.115 0.000 1.052 222 V HN 0.754 nan 8.190 nan 0.000 0.480 223 K N 2.553 123.008 120.400 0.092 0.000 2.228 223 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 223 K C 0.825 177.484 176.600 0.098 0.000 1.051 223 K CA 0.762 57.099 56.287 0.083 0.000 0.960 223 K CB 0.292 32.833 32.500 0.068 0.000 0.743 223 K HN 0.795 nan 8.250 nan 0.000 0.458 224 S N -1.646 114.123 115.700 0.114 0.000 2.552 224 S HA 0.287 4.757 4.470 -0.000 0.000 0.272 224 S C -1.248 173.441 174.600 0.148 0.000 1.150 224 S CA -1.063 57.221 58.200 0.139 0.000 0.849 224 S CB 1.592 64.898 63.200 0.175 0.000 1.113 224 S HN 0.110 nan 8.310 nan 0.000 0.458 225 C N 3.396 122.792 119.300 0.160 0.000 3.164 225 C HA 0.597 5.057 4.460 -0.000 0.000 0.250 225 C C -0.745 174.462 174.990 0.362 0.000 1.151 225 C CA -0.490 58.637 59.018 0.182 0.000 1.449 225 C CB -0.831 26.891 27.740 -0.030 0.000 1.825 225 C HN 0.795 nan 8.230 nan 0.000 0.478 226 K N 2.605 123.273 120.400 0.447 0.000 2.098 226 K HA 0.453 4.773 4.320 -0.000 0.000 0.258 226 K C -0.724 176.259 176.600 0.637 0.000 0.973 226 K CA -0.262 56.347 56.287 0.538 0.000 0.898 226 K CB 1.940 34.749 32.500 0.515 0.000 1.057 226 K HN 0.619 nan 8.250 nan 0.000 0.447 227 F N -0.205 119.957 119.950 0.353 0.000 2.432 227 F HA 0.594 5.121 4.527 -0.000 0.000 0.329 227 F C 0.440 176.232 175.800 -0.014 0.000 1.076 227 F CA 0.379 58.334 58.000 -0.075 0.000 1.018 227 F CB 1.671 40.418 39.000 -0.423 0.000 1.201 227 F HN 0.663 nan 8.300 nan 0.000 0.489 228 G N 2.357 110.541 108.800 -1.026 0.000 2.427 228 G HA2 0.357 4.317 3.960 -0.000 0.000 0.306 228 G HA3 0.357 4.317 3.960 -0.000 0.000 0.306 228 G C -2.445 171.927 174.900 -0.881 0.000 1.280 228 G CA -0.739 44.039 45.100 -0.537 0.000 0.837 228 G HN 0.553 nan 8.290 nan 0.000 0.482 229 Y N -1.113 119.045 120.300 -0.237 0.000 2.545 229 Y HA 0.692 5.242 4.550 -0.000 0.000 0.348 229 Y C 0.328 176.162 175.900 -0.109 0.000 1.002 229 Y CA -0.791 57.189 58.100 -0.200 0.000 1.039 229 Y CB 2.592 40.955 38.460 -0.161 0.000 1.271 229 Y HN 0.682 nan 8.280 nan 0.000 0.467 230 V N -0.862 119.077 119.914 0.043 0.000 2.962 230 V HA 0.964 5.084 4.120 -0.000 0.000 0.313 230 V C -0.417 175.651 176.094 -0.043 0.000 1.099 230 V CA -1.459 60.834 62.300 -0.012 0.000 0.971 230 V CB 1.439 33.250 31.823 -0.021 0.000 1.028 230 V HN 0.971 nan 8.190 nan 0.000 0.430 231 A N 1.833 124.608 122.820 -0.076 0.000 2.451 231 A HA 0.370 4.690 4.320 -0.000 0.000 0.266 231 A C 0.753 178.273 177.584 -0.106 0.000 1.119 231 A CA 0.037 52.008 52.037 -0.110 0.000 0.786 231 A CB 0.483 19.425 19.000 -0.097 0.000 1.061 231 A HN 1.039 nan 8.150 nan 0.000 0.503 232 Q N 0.982 120.663 119.800 -0.199 0.000 2.302 232 Q HA 0.195 4.535 4.340 -0.000 0.000 0.202 232 Q C -0.847 175.148 176.000 -0.008 0.000 0.936 232 Q CA 1.154 56.873 55.803 -0.141 0.000 0.886 232 Q CB 0.171 28.774 28.738 -0.225 0.000 0.986 232 Q HN 0.945 nan 8.270 nan 0.000 0.487 233 Y N -4.914 115.377 120.300 -0.015 0.000 2.916 233 Y HA 0.382 4.932 4.550 -0.000 0.000 0.397 233 Y C -3.211 172.674 175.900 -0.024 0.000 1.135 233 Y CA -2.286 55.804 58.100 -0.016 0.000 1.299 233 Y CB -0.198 38.255 38.460 -0.011 0.000 1.515 233 Y HN -0.190 nan 8.280 nan 0.000 0.502 234 P HA 0.681 nan 4.420 nan 0.000 0.301 234 P C -1.272 176.133 177.300 0.175 0.000 1.309 234 P CA -0.591 62.576 63.100 0.111 0.000 0.782 234 P CB 2.397 34.133 31.700 0.059 0.000 1.282 235 L N -0.442 120.827 121.223 0.076 0.000 2.513 235 L HA 0.143 4.483 4.340 -0.000 0.000 0.256 235 L C -0.286 176.592 176.870 0.013 0.000 1.163 235 L CA -0.032 54.844 54.840 0.060 0.000 0.895 235 L CB 0.088 42.202 42.059 0.091 0.000 1.076 235 L HN 0.609 nan 8.230 nan 0.000 0.491 236 T N -0.878 113.678 114.554 0.004 0.000 14.137 236 T HA -0.363 3.987 4.350 -0.000 0.000 0.419 236 T C 0.986 175.670 174.700 -0.026 0.000 1.441 236 T CA 1.359 63.451 62.100 -0.013 0.000 2.333 236 T CB -0.870 67.987 68.868 -0.018 0.000 2.760 236 T HN 0.549 nan 8.240 nan 0.000 0.269 237 S N 1.274 116.950 115.700 -0.041 0.000 2.522 237 S HA 0.117 4.587 4.470 -0.000 0.000 0.227 237 S C 0.686 175.239 174.600 -0.078 0.000 0.986 237 S CA 1.279 59.444 58.200 -0.059 0.000 0.929 237 S CB -0.493 62.666 63.200 -0.067 0.000 0.769 237 S HN 0.686 nan 8.310 nan 0.000 0.529 238 T N 3.023 117.536 114.554 -0.068 0.000 2.856 238 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 238 T C -0.538 174.106 174.700 -0.093 0.000 0.980 238 T CA -0.363 61.682 62.100 -0.092 0.000 1.091 238 T CB 1.239 70.065 68.868 -0.069 0.000 0.936 238 T HN 0.205 nan 8.240 nan 0.000 0.503 239 Q N 1.896 121.610 119.800 -0.142 0.000 2.312 239 Q HA 0.504 4.844 4.340 -0.000 0.000 0.263 239 Q C -0.863 175.009 176.000 -0.212 0.000 0.995 239 Q CA -0.628 55.077 55.803 -0.163 0.000 0.853 239 Q CB 2.565 31.206 28.738 -0.162 0.000 1.300 239 Q HN 0.399 nan 8.270 nan 0.000 0.448 240 V N 4.078 123.805 119.914 -0.311 0.000 2.427 240 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 240 V C -0.225 175.663 176.094 -0.342 0.000 1.034 240 V CA -0.522 61.557 62.300 -0.368 0.000 0.893 240 V CB 1.359 32.806 31.823 -0.628 0.000 0.982 240 V HN 0.558 nan 8.190 nan 0.000 0.452 241 L N 4.422 125.522 121.223 -0.206 0.000 2.362 241 L HA 0.878 5.218 4.340 -0.000 0.000 0.275 241 L C 0.039 176.915 176.870 0.011 0.000 0.998 241 L CA -0.414 54.360 54.840 -0.110 0.000 0.820 241 L CB 1.979 43.969 42.059 -0.115 0.000 1.270 241 L HN 0.714 nan 8.230 nan 0.000 0.415 242 A N 4.262 127.100 122.820 0.030 0.000 2.355 242 A HA 0.935 5.255 4.320 -0.000 0.000 0.324 242 A C -2.665 174.891 177.584 -0.047 0.000 1.117 242 A CA -1.739 50.317 52.037 0.032 0.000 0.785 242 A CB 1.157 20.145 19.000 -0.020 0.000 1.254 242 A HN 0.370 nan 8.150 nan 0.000 0.453 243 P HA 0.380 nan 4.420 nan 0.000 0.275 243 P C -0.447 176.499 177.300 -0.589 0.000 1.228 243 P CA 0.048 62.694 63.100 -0.756 0.000 0.786 243 P CB 1.121 32.407 31.700 -0.691 0.000 0.927 244 V N -1.316 118.132 119.914 -0.778 0.000 3.114 244 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 244 V C -1.508 174.241 176.094 -0.574 0.000 1.168 244 V CA -1.221 60.796 62.300 -0.471 0.000 1.015 244 V CB 1.894 33.587 31.823 -0.217 0.000 1.050 244 V HN 0.423 nan 8.190 nan 0.000 0.433 245 W N 1.556 122.807 121.300 -0.082 0.000 2.390 245 W HA 0.711 5.371 4.660 -0.000 0.000 0.312 245 W C 0.593 177.106 176.519 -0.011 0.000 1.123 245 W CA -0.579 56.767 57.345 0.003 0.000 1.202 245 W CB 1.396 30.887 29.460 0.051 0.000 1.251 245 W HN 0.403 nan 8.180 nan 0.000 0.511 246 R N 4.592 125.239 120.500 0.245 0.000 2.278 246 R HA 0.373 4.713 4.340 -0.000 0.000 0.322 246 R C -0.989 175.439 176.300 0.213 0.000 1.058 246 R CA -0.550 55.588 56.100 0.063 0.000 0.991 246 R CB 0.021 30.156 30.300 -0.276 0.000 1.140 246 R HN 0.626 nan 8.270 nan 0.000 0.518 247 I N 2.628 123.343 120.570 0.242 0.000 2.315 247 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 247 I C 0.456 176.730 176.117 0.261 0.000 1.006 247 I CA -0.154 61.291 61.300 0.241 0.000 1.265 247 I CB 1.820 39.945 38.000 0.208 0.000 1.387 247 I HN 0.197 nan 8.210 nan 0.000 0.475 248 T N 6.047 120.720 114.554 0.198 0.000 2.795 248 T HA 0.538 4.888 4.350 -0.000 0.000 0.282 248 T C -0.265 174.482 174.700 0.078 0.000 0.980 248 T CA -0.359 61.795 62.100 0.090 0.000 1.012 248 T CB 1.557 70.480 68.868 0.091 0.000 0.936 248 T HN 0.187 nan 8.240 nan 0.000 0.457 249 V N 3.827 123.765 119.914 0.040 0.000 2.823 249 V HA 0.618 4.738 4.120 -0.000 0.000 0.312 249 V C -0.439 175.705 176.094 0.083 0.000 1.072 249 V CA -0.917 61.456 62.300 0.121 0.000 0.937 249 V CB 2.150 34.130 31.823 0.261 0.000 1.013 249 V HN 0.988 nan 8.190 nan 0.000 0.430 250 E N 3.833 124.111 120.200 0.130 0.000 2.367 250 E HA 0.775 5.125 4.350 -0.000 0.000 0.273 250 E C -1.792 174.953 176.600 0.241 0.000 0.903 250 E CA -0.766 55.704 56.400 0.118 0.000 0.764 250 E CB 2.785 32.482 29.700 -0.005 0.000 1.252 250 E HN 0.692 nan 8.360 nan 0.000 0.446 251 Y N -1.234 119.082 120.300 0.028 0.000 2.670 251 Y HA 0.548 5.098 4.550 0.000 0.000 0.334 251 Y C -0.801 175.116 175.900 0.029 0.000 1.185 251 Y CA -1.398 56.732 58.100 0.050 0.000 1.053 251 Y CB 0.952 39.457 38.460 0.076 0.000 1.298 251 Y HN 0.309 nan 8.280 nan 0.000 0.459 252 E N 1.713 121.970 120.200 0.095 0.000 2.314 252 E HA 0.445 4.795 4.350 -0.000 0.000 0.262 252 E C -1.075 175.525 176.600 -0.000 0.000 1.093 252 E CA -0.580 55.809 56.400 -0.018 0.000 0.908 252 E CB 2.009 31.716 29.700 0.012 0.000 1.091 252 E HN 0.662 nan 8.360 nan 0.000 0.425 259 K N 2.371 122.755 120.400 -0.027 0.000 2.298 259 K HA 0.299 4.619 4.320 -0.000 0.000 0.280 259 K C -0.331 176.245 176.600 -0.041 0.000 1.032 259 K CA -0.271 55.996 56.287 -0.033 0.000 0.958 259 K CB 1.029 33.508 32.500 -0.035 0.000 0.978 259 K HN 0.093 nan 8.250 nan 0.000 0.472 260 K N 0.956 121.322 120.400 -0.057 0.000 2.270 260 K HA 0.244 4.564 4.320 -0.000 0.000 0.255 260 K C -1.066 175.466 176.600 -0.114 0.000 0.936 260 K CA -0.369 55.873 56.287 -0.075 0.000 0.809 260 K CB 1.674 34.128 32.500 -0.076 0.000 1.131 260 K HN 0.385 nan 8.250 nan 0.000 0.427 261 T N 3.260 117.750 114.554 -0.108 0.000 2.875 261 T HA 0.254 4.604 4.350 -0.000 0.000 0.307 261 T C -0.731 173.858 174.700 -0.186 0.000 1.013 261 T CA -0.413 61.606 62.100 -0.136 0.000 0.970 261 T CB 0.124 68.945 68.868 -0.079 0.000 0.986 261 T HN 0.226 nan 8.240 nan 0.000 0.536 262 V N 4.723 124.434 119.914 -0.337 0.000 2.612 262 V HA 0.398 4.518 4.120 -0.000 0.000 0.301 262 V C 0.015 175.893 176.094 -0.360 0.000 1.046 262 V CA -0.722 61.362 62.300 -0.360 0.000 0.946 262 V CB 1.904 33.441 31.823 -0.477 0.000 1.003 262 V HN 0.767 nan 8.190 nan 0.000 0.459 263 Q N 2.672 122.343 119.800 -0.216 0.000 2.348 263 Q HA 0.684 5.024 4.340 -0.000 0.000 0.271 263 Q C -1.144 174.680 176.000 -0.293 0.000 1.067 263 Q CA -0.680 54.979 55.803 -0.241 0.000 0.839 263 Q CB 2.771 31.324 28.738 -0.308 0.000 1.354 263 Q HN 0.659 nan 8.270 nan 0.000 0.447 264 E N 0.801 120.776 120.200 -0.374 0.000 2.266 264 E HA 0.398 4.748 4.350 -0.000 0.000 0.268 264 E C -1.645 174.521 176.600 -0.723 0.000 0.879 264 E CA -0.607 55.544 56.400 -0.415 0.000 0.762 264 E CB 1.535 31.130 29.700 -0.176 0.000 1.199 264 E HN 0.412 nan 8.360 nan 0.000 0.422 265 Y N 1.685 121.781 120.300 -0.339 0.000 2.341 265 Y HA 0.465 5.015 4.550 -0.000 0.000 0.338 265 Y C -0.615 175.028 175.900 -0.430 0.000 0.965 265 Y CA -0.749 57.211 58.100 -0.233 0.000 1.108 265 Y CB 0.882 39.294 38.460 -0.081 0.000 1.180 265 Y HN 0.359 nan 8.280 nan 0.000 0.458 266 F N 0.629 120.669 119.950 0.151 0.000 2.522 266 F HA 0.649 5.176 4.527 0.000 0.000 0.324 266 F C -0.022 175.819 175.800 0.069 0.000 1.077 266 F CA -0.910 57.148 58.000 0.098 0.000 0.944 266 F CB 2.288 41.332 39.000 0.073 0.000 1.175 266 F HN 0.230 nan 8.300 nan 0.000 0.468 267 T N 2.490 117.185 114.554 0.235 0.000 2.833 267 T HA 0.517 4.867 4.350 -0.000 0.000 0.297 267 T C -0.807 173.971 174.700 0.130 0.000 1.015 267 T CA -0.535 61.634 62.100 0.115 0.000 0.963 267 T CB 1.183 70.059 68.868 0.013 0.000 0.955 267 T HN 0.245 nan 8.240 nan 0.000 0.449 268 V N 4.340 124.341 119.914 0.144 0.000 2.435 268 V HA 0.369 4.489 4.120 -0.000 0.000 0.290 268 V C 0.621 176.776 176.094 0.102 0.000 1.030 268 V CA -1.151 61.233 62.300 0.141 0.000 0.881 268 V CB 1.621 33.556 31.823 0.186 0.000 0.983 268 V HN 0.865 nan 8.190 nan 0.000 0.445 269 N N 3.336 122.074 118.700 0.063 0.000 2.452 269 N HA 0.107 4.847 4.740 -0.000 0.000 0.266 269 N C 0.977 176.505 175.510 0.030 0.000 1.209 269 N CA 0.333 53.390 53.050 0.012 0.000 0.929 269 N CB 1.404 39.904 38.487 0.021 0.000 1.063 269 N HN 0.827 nan 8.380 nan 0.000 0.472 270 A N 4.971 127.745 122.820 -0.076 0.000 2.123 270 A HA 0.101 4.421 4.320 -0.000 0.000 0.214 270 A C 0.987 178.585 177.584 0.023 0.000 1.152 270 A CA 0.156 52.159 52.037 -0.057 0.000 0.728 270 A CB 0.032 18.777 19.000 -0.426 0.000 0.814 270 A HN 0.682 nan 8.150 nan 0.000 0.464 271 L N 0.930 122.149 121.223 -0.006 0.000 2.410 271 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 271 L C 0.409 177.293 176.870 0.023 0.000 1.144 271 L CA -0.237 54.609 54.840 0.008 0.000 0.863 271 L CB 0.815 42.877 42.059 0.005 0.000 1.140 271 L HN 0.376 nan 8.230 nan 0.000 0.463 272 E N 2.608 122.819 120.200 0.018 0.000 2.044 272 E HA 0.187 4.537 4.350 -0.000 0.000 0.282 272 E C -0.528 176.071 176.600 -0.002 0.000 1.031 272 E CA -0.259 56.143 56.400 0.004 0.000 0.824 272 E CB 0.586 30.280 29.700 -0.010 0.000 1.076 272 E HN 0.539 nan 8.360 nan 0.000 0.395 273 S N 1.740 117.441 115.700 0.001 0.000 2.598 273 S HA 0.084 4.554 4.470 -0.000 0.000 0.209 273 S C 0.633 175.234 174.600 0.001 0.000 1.029 273 S CA -0.261 57.941 58.200 0.003 0.000 1.172 273 S CB 0.236 63.445 63.200 0.014 0.000 1.427 273 S HN 0.527 nan 8.310 nan 0.000 0.418 274 T N 0.000 114.548 114.554 -0.009 0.000 2.814 274 T HA 0.344 4.694 4.350 -0.000 0.000 0.254 274 T C 0.704 175.399 174.700 -0.008 0.000 1.037 274 T CA 0.432 62.526 62.100 -0.010 0.000 1.143 274 T CB -0.415 68.439 68.868 -0.024 0.000 0.866 274 T HN 0.544 nan 8.240 nan 0.000 0.431 275 I N 1.690 122.252 120.570 -0.012 0.000 2.339 275 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 275 I C 0.460 176.575 176.117 -0.003 0.000 0.994 275 I CA -0.530 60.765 61.300 -0.007 0.000 1.191 275 I CB 2.025 40.019 38.000 -0.011 0.000 1.343 275 I HN 0.138 nan 8.210 nan 0.000 0.458 276 L N 4.529 125.753 121.223 0.001 0.000 2.357 276 L HA 0.290 4.630 4.340 -0.000 0.000 0.211 276 L C 0.506 177.380 176.870 0.005 0.000 1.075 276 L CA 0.716 55.559 54.840 0.005 0.000 0.830 276 L CB 0.182 42.245 42.059 0.007 0.000 0.996 276 L HN 0.603 nan 8.230 nan 0.000 0.467 277 D N -1.671 118.732 120.400 0.005 0.000 2.661 277 D HA 0.383 5.023 4.640 -0.000 0.000 0.228 277 D C -1.207 175.096 176.300 0.005 0.000 1.210 277 D CA -0.030 53.973 54.000 0.005 0.000 0.826 277 D CB 2.869 43.672 40.800 0.006 0.000 1.542 277 D HN -0.219 nan 8.370 nan 0.000 0.447 278 T N 0.000 114.557 114.554 0.005 0.000 3.816 278 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 278 T CA 0.000 62.103 62.100 0.006 0.000 1.349 278 T CB 0.000 68.872 68.868 0.006 0.000 0.612 278 T HN 0.000 nan 8.240 nan 0.000 0.658