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_J 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 XXXXXKKTVQ EYFTVNALES TIL 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 0.000 176.348 176.600 -0.420 0.000 0.988 34 K CA 0.000 56.073 56.287 -0.357 0.000 0.838 34 K CB 0.000 32.189 32.500 -0.518 0.000 1.064 35 E N 0.877 120.906 120.200 -0.285 0.000 2.107 35 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 35 E C 1.553 178.080 176.600 -0.122 0.000 0.982 35 E CA 2.572 58.883 56.400 -0.147 0.000 0.809 35 E CB -0.399 29.280 29.700 -0.036 0.000 0.756 35 E HN 0.905 nan 8.360 nan 0.000 0.459 36 Y N -0.584 119.701 120.300 -0.026 0.000 2.483 36 Y HA 0.071 4.622 4.550 0.000 0.000 0.291 36 Y C 1.891 177.773 175.900 -0.029 0.000 1.143 36 Y CA 1.054 59.134 58.100 -0.033 0.000 1.289 36 Y CB -0.712 37.725 38.460 -0.039 0.000 0.983 36 Y HN 0.029 nan 8.280 nan 0.000 0.556 37 E N 1.232 121.235 120.200 -0.328 0.000 2.072 37 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 37 E C 2.056 178.609 176.600 -0.078 0.000 0.985 37 E CA 1.407 57.707 56.400 -0.166 0.000 0.801 37 E CB -0.353 29.203 29.700 -0.240 0.000 0.750 37 E HN 0.341 nan 8.360 nan 0.000 0.452 38 V N 0.885 120.744 119.914 -0.091 0.000 2.287 38 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 38 V C 2.180 178.260 176.094 -0.023 0.000 1.053 38 V CA 1.497 63.762 62.300 -0.058 0.000 1.027 38 V CB -0.444 31.345 31.823 -0.057 0.000 0.646 38 V HN 0.340 nan 8.190 nan 0.000 0.447 39 I N -0.684 119.887 120.570 0.003 0.000 2.500 39 I HA -0.078 4.092 4.170 -0.000 0.000 0.252 39 I C 2.375 178.516 176.117 0.040 0.000 1.142 39 I CA 1.177 62.493 61.300 0.027 0.000 1.451 39 I CB -1.100 36.920 38.000 0.033 0.000 1.093 39 I HN 0.344 nan 8.210 nan 0.000 0.430 40 K N 1.302 121.733 120.400 0.051 0.000 1.985 40 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 40 K C 1.783 178.415 176.600 0.053 0.000 1.047 40 K CA 1.706 58.024 56.287 0.051 0.000 0.932 40 K CB -0.398 32.145 32.500 0.072 0.000 0.716 40 K HN 0.349 nan 8.250 nan 0.000 0.439 41 N N 1.334 120.063 118.700 0.048 0.000 2.520 41 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 41 N C 0.809 176.366 175.510 0.078 0.000 1.068 41 N CA 1.229 54.328 53.050 0.083 0.000 0.911 41 N CB -0.060 38.459 38.487 0.054 0.000 0.961 41 N HN 0.099 nan 8.380 nan 0.000 0.446 42 D N 0.996 121.413 120.400 0.029 0.000 2.075 42 D HA -0.075 4.565 4.640 -0.000 0.000 0.196 42 D C 2.136 178.500 176.300 0.107 0.000 0.985 42 D CA 0.972 54.992 54.000 0.033 0.000 0.834 42 D CB -0.478 40.341 40.800 0.032 0.000 0.987 42 D HN 0.019 nan 8.370 nan 0.000 0.452 43 V N 0.978 120.962 119.914 0.117 0.000 2.277 43 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 43 V C 2.415 178.537 176.094 0.047 0.000 1.067 43 V CA 2.063 64.451 62.300 0.146 0.000 1.047 43 V CB -0.485 31.426 31.823 0.146 0.000 0.649 43 V HN 0.160 nan 8.190 nan 0.000 0.447 44 E N -0.922 119.310 120.200 0.054 0.000 2.086 44 E HA -0.259 4.091 4.350 -0.000 0.000 0.200 44 E C 2.087 178.690 176.600 0.004 0.000 1.012 44 E CA 2.052 58.472 56.400 0.034 0.000 0.812 44 E CB -0.207 29.555 29.700 0.103 0.000 0.743 44 E HN 0.777 nan 8.360 nan 0.000 0.453 45 H N 0.272 119.315 119.070 -0.045 0.000 2.333 45 H HA 0.022 4.578 4.556 -0.000 0.000 0.302 45 H C 0.416 175.698 175.328 -0.075 0.000 1.075 45 H CA 1.149 57.164 56.048 -0.056 0.000 1.348 45 H CB -0.145 29.597 29.762 -0.032 0.000 1.393 45 H HN 0.100 nan 8.280 nan 0.000 0.509 49 A N 1.076 123.734 122.820 -0.269 0.000 1.978 49 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 49 A C 0.965 178.362 177.584 -0.311 0.000 1.170 49 A CA 2.170 54.050 52.037 -0.261 0.000 0.636 49 A CB -0.378 18.567 19.000 -0.092 0.000 0.810 49 A HN 0.316 nan 8.150 nan 0.000 0.448 50 D N -0.609 119.663 120.400 -0.214 0.000 2.336 50 D HA 0.076 4.716 4.640 -0.000 0.000 0.228 50 D C -0.394 175.781 176.300 -0.209 0.000 1.120 50 D CA 0.022 53.951 54.000 -0.118 0.000 0.839 50 D CB -0.485 40.342 40.800 0.045 0.000 0.932 50 D HN 0.545 nan 8.370 nan 0.000 0.509 51 H N -0.182 118.682 119.070 -0.343 0.000 2.626 51 H HA -0.192 4.364 4.556 -0.000 0.000 0.317 51 H C 0.158 175.304 175.328 -0.302 0.000 1.140 51 H CA 0.474 56.257 56.048 -0.441 0.000 1.134 51 H CB -1.880 27.293 29.762 -0.982 0.000 1.486 51 H HN 0.340 nan 8.280 nan 0.000 0.417 52 I N 1.369 121.856 120.570 -0.138 0.000 2.331 52 I HA 0.114 4.284 4.170 -0.000 0.000 0.292 52 I C 0.802 176.880 176.117 -0.065 0.000 0.998 52 I CA -0.011 61.252 61.300 -0.061 0.000 1.267 52 I CB 1.613 39.577 38.000 -0.061 0.000 1.386 52 I HN 0.018 nan 8.210 nan 0.000 0.476 53 T N 6.364 120.898 114.554 -0.033 0.000 2.794 53 T HA 0.560 4.910 4.350 -0.000 0.000 0.280 53 T C -0.938 173.751 174.700 -0.018 0.000 0.987 53 T CA -0.336 61.695 62.100 -0.115 0.000 0.993 53 T CB 0.676 69.504 68.868 -0.067 0.000 0.939 53 T HN 0.434 nan 8.240 nan 0.000 0.449 54 Y N 0.017 120.283 120.300 -0.057 0.000 2.562 54 Y HA 0.812 5.362 4.550 0.000 0.000 0.345 54 Y C -0.687 175.185 175.900 -0.046 0.000 1.045 54 Y CA -1.289 56.780 58.100 -0.051 0.000 1.028 54 Y CB 1.547 39.963 38.460 -0.073 0.000 1.297 54 Y HN 0.421 nan 8.280 nan 0.000 0.463 55 E N 0.917 121.189 120.200 0.119 0.000 2.275 55 E HA 0.452 4.802 4.350 -0.000 0.000 0.270 55 E C -0.319 176.327 176.600 0.076 0.000 0.882 55 E CA -0.794 55.635 56.400 0.050 0.000 0.758 55 E CB 1.911 31.617 29.700 0.010 0.000 1.195 55 E HN 1.200 nan 8.360 nan 0.000 0.419 56 G N 3.163 112.000 108.800 0.061 0.000 2.323 56 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.292 56 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.292 56 G C -0.033 174.882 174.900 0.024 0.000 1.040 56 G CA 0.247 45.369 45.100 0.038 0.000 0.942 56 G HN 0.352 nan 8.290 nan 0.000 0.506 57 L N -0.074 121.163 121.223 0.023 0.000 2.326 57 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 57 L C 0.869 177.691 176.870 -0.080 0.000 1.092 57 L CA -1.122 53.680 54.840 -0.064 0.000 0.810 57 L CB 0.868 42.851 42.059 -0.126 0.000 1.153 57 L HN 0.184 nan 8.230 nan 0.000 0.439 58 N N 2.398 121.028 118.700 -0.117 0.000 2.492 58 N HA 0.009 4.749 4.740 -0.000 0.000 0.262 58 N C 0.249 175.690 175.510 -0.114 0.000 1.202 58 N CA 0.464 53.458 53.050 -0.093 0.000 0.926 58 N CB 0.877 39.313 38.487 -0.086 0.000 1.078 58 N HN 0.517 nan 8.380 nan 0.000 0.454 59 K N 1.067 121.426 120.400 -0.069 0.000 2.355 59 K HA 0.144 4.464 4.320 -0.000 0.000 0.198 59 K C -0.455 176.119 176.600 -0.044 0.000 1.039 59 K CA -0.097 56.151 56.287 -0.064 0.000 1.075 59 K CB 0.573 33.049 32.500 -0.039 0.000 0.870 59 K HN 0.518 nan 8.250 nan 0.000 0.540 60 E N 1.259 121.439 120.200 -0.034 0.000 2.283 60 E HA 0.264 4.614 4.350 -0.000 0.000 0.278 60 E C -0.278 176.312 176.600 -0.017 0.000 1.027 60 E CA -0.275 56.113 56.400 -0.019 0.000 0.843 60 E CB 1.329 31.021 29.700 -0.012 0.000 1.062 60 E HN 0.137 nan 8.360 nan 0.000 0.401 61 A N 2.513 125.325 122.820 -0.014 0.000 2.406 61 A HA 0.488 4.808 4.320 -0.000 0.000 0.243 61 A C 0.491 178.068 177.584 -0.011 0.000 1.082 61 A CA 0.047 52.079 52.037 -0.008 0.000 0.786 61 A CB 0.156 19.145 19.000 -0.019 0.000 1.029 61 A HN 0.702 nan 8.150 nan 0.000 0.495 62 T N -1.187 113.359 114.554 -0.014 0.000 2.812 62 T HA 0.684 5.034 4.350 -0.000 0.000 0.294 62 T C -1.132 173.514 174.700 -0.089 0.000 1.159 62 T CA -0.911 61.157 62.100 -0.053 0.000 1.008 62 T CB 1.613 70.440 68.868 -0.068 0.000 1.289 62 T HN 0.538 nan 8.240 nan 0.000 0.514 63 E N 0.041 120.157 120.200 -0.140 0.000 2.191 63 E HA 0.555 4.905 4.350 -0.000 0.000 0.263 63 E C -0.152 176.257 176.600 -0.320 0.000 0.881 63 E CA -0.708 55.572 56.400 -0.200 0.000 0.757 63 E CB 2.006 31.595 29.700 -0.184 0.000 1.147 63 E HN 0.911 nan 8.360 nan 0.000 0.414 64 G N 1.713 110.312 108.800 -0.334 0.000 3.107 64 G HA2 0.659 4.619 3.960 -0.000 0.000 0.232 64 G HA3 0.659 4.619 3.960 -0.000 0.000 0.232 64 G C -1.310 173.277 174.900 -0.520 0.000 1.339 64 G CA -0.375 44.541 45.100 -0.305 0.000 1.033 64 G HN 0.392 nan 8.290 nan 0.000 0.567 65 Y N -1.009 119.389 120.300 0.164 0.000 2.479 65 Y HA 0.467 5.017 4.550 0.000 0.000 0.338 65 Y C 0.307 176.294 175.900 0.146 0.000 1.055 65 Y CA -0.943 57.242 58.100 0.143 0.000 1.023 65 Y CB 2.197 40.755 38.460 0.164 0.000 1.287 65 Y HN 0.356 nan 8.280 nan 0.000 0.447 66 R N 4.419 125.066 120.500 0.244 0.000 2.389 66 R HA 0.542 4.882 4.340 -0.000 0.000 0.295 66 R C -0.774 175.582 176.300 0.092 0.000 1.075 66 R CA -0.183 56.002 56.100 0.140 0.000 1.005 66 R CB 0.417 30.768 30.300 0.086 0.000 0.987 66 R HN 0.718 nan 8.270 nan 0.000 0.452 67 I N -0.405 120.157 120.570 -0.013 0.000 2.785 67 I HA 0.553 4.723 4.170 -0.000 0.000 0.302 67 I C -0.350 175.675 176.117 -0.152 0.000 1.069 67 I CA -0.931 60.294 61.300 -0.126 0.000 1.045 67 I CB 2.411 40.212 38.000 -0.331 0.000 1.236 67 I HN 0.498 nan 8.210 nan 0.000 0.429 68 T N 1.413 115.882 114.554 -0.141 0.000 2.918 68 T HA 0.905 5.255 4.350 -0.000 0.000 0.286 68 T C -0.368 174.195 174.700 -0.229 0.000 1.026 68 T CA -0.712 61.289 62.100 -0.166 0.000 1.031 68 T CB 1.898 70.689 68.868 -0.128 0.000 1.046 68 T HN 1.177 nan 8.240 nan 0.000 0.479 69 A N 1.982 124.618 122.820 -0.306 0.000 2.574 69 A HA 0.718 5.038 4.320 -0.000 0.000 0.297 69 A C -0.880 176.480 177.584 -0.373 0.000 1.062 69 A CA -1.085 50.648 52.037 -0.506 0.000 0.686 69 A CB 1.229 19.654 19.000 -0.958 0.000 1.285 69 A HN 0.769 nan 8.150 nan 0.000 0.403 70 N N 0.542 119.024 118.700 -0.364 0.000 2.463 70 N HA 0.491 5.231 4.740 -0.000 0.000 0.270 70 N C -0.299 175.064 175.510 -0.244 0.000 1.205 70 N CA -0.165 52.733 53.050 -0.253 0.000 0.974 70 N CB 0.624 38.984 38.487 -0.212 0.000 1.197 70 N HN 0.664 nan 8.380 nan 0.000 0.504 71 Q N 1.121 120.819 119.800 -0.171 0.000 2.377 71 Q HA 0.163 4.503 4.340 -0.000 0.000 0.249 71 Q C -1.048 174.859 176.000 -0.155 0.000 1.005 71 Q CA -0.589 55.133 55.803 -0.134 0.000 0.912 71 Q CB 0.390 29.078 28.738 -0.083 0.000 1.223 71 Q HN 0.303 nan 8.270 nan 0.000 0.459 72 K N 2.158 122.440 120.400 -0.197 0.000 2.491 72 K HA 0.050 4.370 4.320 -0.000 0.000 0.279 72 K C -0.732 175.637 176.600 -0.385 0.000 1.026 72 K CA 0.379 56.465 56.287 -0.335 0.000 1.070 72 K CB 0.331 32.562 32.500 -0.449 0.000 0.887 72 K HN 0.458 nan 8.250 nan 0.000 0.481 73 S N 4.514 120.008 115.700 -0.343 0.000 2.462 73 S HA 0.506 4.976 4.470 -0.000 0.000 0.294 73 S C -1.044 173.389 174.600 -0.278 0.000 1.144 73 S CA -0.827 57.249 58.200 -0.207 0.000 1.088 73 S CB 0.087 63.220 63.200 -0.111 0.000 1.009 73 S HN 0.424 nan 8.310 nan 0.000 0.484 74 F N 3.147 123.092 119.950 -0.008 0.000 2.404 74 F HA 0.434 4.961 4.527 -0.000 0.000 0.339 74 F C 1.108 176.910 175.800 0.003 0.000 1.105 74 F CA -0.452 57.550 58.000 0.005 0.000 1.087 74 F CB 1.587 40.596 39.000 0.015 0.000 1.143 74 F HN 0.599 nan 8.300 nan 0.000 0.491 75 S N 1.896 117.693 115.700 0.161 0.000 2.651 75 S HA 0.402 4.872 4.470 -0.000 0.000 0.291 75 S C 0.928 175.585 174.600 0.094 0.000 1.141 75 S CA -0.901 57.355 58.200 0.093 0.000 1.027 75 S CB 1.886 65.114 63.200 0.047 0.000 1.043 75 S HN 0.705 nan 8.310 nan 0.000 0.530 76 K N 0.984 121.421 120.400 0.062 0.000 2.015 76 K HA -0.195 4.125 4.320 -0.000 0.000 0.216 76 K C 2.103 178.730 176.600 0.044 0.000 1.052 76 K CA 2.183 58.498 56.287 0.046 0.000 0.937 76 K CB -0.401 32.118 32.500 0.032 0.000 0.719 76 K HN 0.809 nan 8.250 nan 0.000 0.446 77 E N 0.166 120.390 120.200 0.040 0.000 2.086 77 E HA -0.302 4.048 4.350 -0.000 0.000 0.205 77 E C 2.010 178.642 176.600 0.052 0.000 1.027 77 E CA 2.059 58.482 56.400 0.038 0.000 0.830 77 E CB -0.068 29.651 29.700 0.032 0.000 0.751 77 E HN 0.379 nan 8.360 nan 0.000 0.456 78 E N 0.037 120.282 120.200 0.075 0.000 2.038 78 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 78 E C 2.216 178.874 176.600 0.096 0.000 1.000 78 E CA 1.257 57.722 56.400 0.108 0.000 0.803 78 E CB -0.157 29.650 29.700 0.178 0.000 0.750 78 E HN 0.281 nan 8.360 nan 0.000 0.448 79 I N 1.505 122.124 120.570 0.082 0.000 2.142 79 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 79 I C 2.237 178.360 176.117 0.009 0.000 1.078 79 I CA 1.482 62.798 61.300 0.028 0.000 1.343 79 I CB -0.335 37.669 38.000 0.007 0.000 1.046 79 I HN 0.149 nan 8.210 nan 0.000 0.405 80 E N 1.311 121.520 120.200 0.015 0.000 2.403 80 E HA 0.152 4.502 4.350 -0.000 0.000 0.187 80 E C 1.202 177.814 176.600 0.019 0.000 1.073 80 E CA 0.500 56.905 56.400 0.008 0.000 0.888 80 E CB 0.153 29.855 29.700 0.004 0.000 1.035 80 E HN 0.447 nan 8.360 nan 0.000 0.471 81 A N 0.982 123.820 122.820 0.031 0.000 2.348 81 A HA 0.243 4.563 4.320 -0.000 0.000 0.224 81 A C 0.759 178.370 177.584 0.045 0.000 1.227 81 A CA -0.401 51.658 52.037 0.037 0.000 0.885 81 A CB 0.120 19.146 19.000 0.044 0.000 0.933 81 A HN 0.231 nan 8.150 nan 0.000 0.506 82 L N 1.409 122.658 121.223 0.044 0.000 2.342 82 L HA 0.225 4.565 4.340 -0.000 0.000 0.285 82 L C 0.333 177.236 176.870 0.054 0.000 1.095 82 L CA -0.344 54.531 54.840 0.057 0.000 0.843 82 L CB 0.671 42.761 42.059 0.052 0.000 1.201 82 L HN 0.198 nan 8.230 nan 0.000 0.445 83 K N 3.405 123.846 120.400 0.067 0.000 2.326 83 K HA 0.057 4.377 4.320 -0.000 0.000 0.275 83 K C -0.039 176.617 176.600 0.094 0.000 1.018 83 K CA -0.146 56.180 56.287 0.064 0.000 0.962 83 K CB 0.481 33.014 32.500 0.055 0.000 0.953 83 K HN 0.534 nan 8.250 nan 0.000 0.475 84 D N 2.420 122.867 120.400 0.079 0.000 2.800 84 D HA -0.183 4.457 4.640 -0.000 0.000 0.232 84 D C -1.098 175.286 176.300 0.140 0.000 1.137 84 D CA 1.072 55.135 54.000 0.104 0.000 0.718 84 D CB -1.014 39.855 40.800 0.117 0.000 1.084 84 D HN 0.633 nan 8.370 nan 0.000 0.432 85 Q N -0.723 119.108 119.800 0.052 0.000 2.315 85 Q HA 0.508 4.848 4.340 -0.000 0.000 0.273 85 Q C -0.430 175.513 176.000 -0.094 0.000 1.053 85 Q CA -0.936 54.830 55.803 -0.061 0.000 0.817 85 Q CB 2.574 31.239 28.738 -0.121 0.000 1.326 85 Q HN -0.197 nan 8.270 nan 0.000 0.423 86 K N 2.098 122.415 120.400 -0.138 0.000 2.318 86 K HA 0.560 4.880 4.320 -0.000 0.000 0.249 86 K C -2.550 173.947 176.600 -0.171 0.000 0.942 86 K CA -2.153 54.063 56.287 -0.118 0.000 0.808 86 K CB 1.612 34.066 32.500 -0.077 0.000 1.189 86 K HN 0.427 nan 8.250 nan 0.000 0.428 87 P HA 0.275 nan 4.420 nan 0.000 0.275 87 P C -0.439 176.775 177.300 -0.142 0.000 1.228 87 P CA -0.246 62.758 63.100 -0.160 0.000 0.786 87 P CB 0.875 32.506 31.700 -0.114 0.000 0.927 93 S N -0.177 115.581 115.700 0.096 0.000 2.851 93 S HA 0.513 4.983 4.470 -0.000 0.000 0.317 93 S C 0.339 174.969 174.600 0.051 0.000 1.144 93 S CA -0.459 57.779 58.200 0.064 0.000 0.862 93 S CB 1.500 64.739 63.200 0.064 0.000 1.259 93 S HN 0.290 nan 8.310 nan 0.000 0.564 94 D N 0.970 121.392 120.400 0.037 0.000 2.144 94 D HA -0.025 4.615 4.640 -0.000 0.000 0.199 94 D C 1.028 177.345 176.300 0.029 0.000 0.984 94 D CA 1.381 55.396 54.000 0.025 0.000 0.834 94 D CB -0.251 40.559 40.800 0.018 0.000 0.955 94 D HN 0.534 nan 8.370 nan 0.000 0.465 95 D N -1.115 119.313 120.400 0.047 0.000 2.240 95 D HA -0.047 4.593 4.640 -0.000 0.000 0.206 95 D C 0.346 176.697 176.300 0.086 0.000 0.963 95 D CA 0.483 54.516 54.000 0.055 0.000 0.863 95 D CB 0.261 41.095 40.800 0.056 0.000 0.973 95 D HN 0.258 nan 8.370 nan 0.000 0.501 96 H N 0.776 119.849 119.070 0.004 0.000 2.476 96 H HA 0.291 4.847 4.556 -0.000 0.000 0.328 96 H C -0.498 174.838 175.328 0.013 0.000 1.073 96 H CA -0.419 55.634 56.048 0.008 0.000 1.229 96 H CB 0.796 30.562 29.762 0.006 0.000 1.432 96 H HN -0.326 nan 8.280 nan 0.000 0.477 97 K N 3.489 123.688 120.400 -0.334 0.000 2.118 97 K HA 0.394 4.714 4.320 -0.000 0.000 0.254 97 K C -0.923 175.493 176.600 -0.306 0.000 0.961 97 K CA -1.133 55.028 56.287 -0.211 0.000 0.876 97 K CB 2.225 34.641 32.500 -0.139 0.000 1.077 97 K HN 0.282 nan 8.250 nan 0.000 0.440 98 V N 2.570 122.467 119.914 -0.029 0.000 2.318 98 V HA 0.068 4.188 4.120 -0.000 0.000 0.271 98 V C 1.002 177.212 176.094 0.192 0.000 1.030 98 V CA -0.292 62.063 62.300 0.092 0.000 0.844 98 V CB 0.670 32.596 31.823 0.172 0.000 1.015 98 V HN 1.010 nan 8.190 nan 0.000 0.460 99 T N -0.479 114.156 114.554 0.135 0.000 3.092 99 T HA 0.207 4.557 4.350 -0.000 0.000 0.258 99 T C 0.559 175.413 174.700 0.258 0.000 1.031 99 T CA -0.057 62.166 62.100 0.205 0.000 0.925 99 T CB 0.326 69.235 68.868 0.068 0.000 1.036 99 T HN 0.414 nan 8.240 nan 0.000 0.544 100 S N 0.999 116.797 115.700 0.163 0.000 2.571 100 S HA 0.515 4.985 4.470 -0.000 0.000 0.238 100 S C -0.582 173.979 174.600 -0.065 0.000 1.153 100 S CA -0.748 57.493 58.200 0.070 0.000 1.141 100 S CB 0.224 63.466 63.200 0.070 0.000 1.133 100 S HN 0.433 nan 8.310 nan 0.000 0.464 101 L N 3.904 124.977 121.223 -0.251 0.000 2.397 101 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 101 L C 0.358 177.085 176.870 -0.238 0.000 1.148 101 L CA -0.049 54.576 54.840 -0.359 0.000 0.825 101 L CB 0.939 42.637 42.059 -0.601 0.000 1.117 101 L HN 0.503 nan 8.230 nan 0.000 0.456 105 F N 2.378 122.315 119.950 -0.021 0.000 2.411 105 F HA 0.285 4.812 4.527 -0.000 0.000 0.350 105 F C 1.542 177.344 175.800 0.003 0.000 1.114 105 F CA 0.202 58.208 58.000 0.009 0.000 1.135 105 F CB 1.714 40.739 39.000 0.041 0.000 1.120 105 F HN 0.840 nan 8.300 nan 0.000 0.495 106 A N 3.318 126.259 122.820 0.201 0.000 1.927 106 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 106 A C 0.683 178.329 177.584 0.103 0.000 1.185 106 A CA 1.590 53.694 52.037 0.111 0.000 0.639 106 A CB -0.370 18.683 19.000 0.090 0.000 0.820 106 A HN 0.699 nan 8.150 nan 0.000 0.451 107 N N -0.518 118.256 118.700 0.123 0.000 2.371 107 N HA 0.375 5.115 4.740 -0.000 0.000 0.291 107 N C -3.205 172.340 175.510 0.059 0.000 1.053 107 N CA -1.256 51.837 53.050 0.073 0.000 0.870 107 N CB 1.638 40.146 38.487 0.035 0.000 1.503 107 N HN 0.000 nan 8.380 nan 0.000 0.485 108 P HA 0.092 nan 4.420 nan 0.000 0.267 108 P C -0.309 176.955 177.300 -0.060 0.000 1.195 108 P CA 0.286 63.401 63.100 0.024 0.000 0.773 108 P CB 0.930 32.652 31.700 0.037 0.000 0.837 109 I N 0.899 121.395 120.570 -0.122 0.000 2.355 109 I HA 0.337 4.506 4.170 -0.000 0.000 0.288 109 I C 0.417 176.484 176.117 -0.084 0.000 0.999 109 I CA -0.933 60.276 61.300 -0.153 0.000 1.163 109 I CB 1.576 39.399 38.000 -0.294 0.000 1.316 109 I HN 0.266 nan 8.210 nan 0.000 0.454 110 A N 8.212 130.998 122.820 -0.056 0.000 2.410 110 A HA 0.446 4.766 4.320 -0.000 0.000 0.292 110 A C -0.029 177.538 177.584 -0.029 0.000 1.232 110 A CA -0.176 51.843 52.037 -0.030 0.000 0.893 110 A CB -0.235 18.752 19.000 -0.022 0.000 1.131 110 A HN 0.683 nan 8.150 nan 0.000 0.530 111 L N 2.398 123.610 121.223 -0.018 0.000 2.395 111 L HA 0.235 4.575 4.340 -0.000 0.000 0.269 111 L C 1.374 178.242 176.870 -0.003 0.000 1.133 111 L CA -0.288 54.546 54.840 -0.009 0.000 0.812 111 L CB 1.336 43.397 42.059 0.004 0.000 1.125 111 L HN 0.821 nan 8.230 nan 0.000 0.452 112 S N 1.678 117.376 115.700 -0.002 0.000 2.612 112 S HA 0.066 4.536 4.470 -0.000 0.000 0.253 112 S C 0.922 175.523 174.600 0.001 0.000 1.346 112 S CA 0.002 58.202 58.200 -0.001 0.000 0.976 112 S CB 0.749 63.949 63.200 -0.000 0.000 0.949 112 S HN 0.685 nan 8.310 nan 0.000 0.584 113 K N 1.018 121.419 120.400 0.000 0.000 2.157 113 K HA 0.184 4.504 4.320 -0.000 0.000 0.207 113 K C 1.865 178.464 176.600 -0.001 0.000 1.030 113 K CA 0.168 56.455 56.287 0.000 0.000 0.965 113 K CB -0.289 32.211 32.500 -0.000 0.000 0.877 113 K HN 0.506 nan 8.250 nan 0.000 0.460 114 K N 0.761 121.161 120.400 -0.002 0.000 2.314 114 K HA 0.003 4.323 4.320 -0.000 0.000 0.198 114 K C 0.240 176.839 176.600 -0.003 0.000 1.045 114 K CA 0.692 56.978 56.287 -0.003 0.000 0.988 114 K CB 0.198 32.696 32.500 -0.003 0.000 0.783 114 K HN 0.052 nan 8.250 nan 0.000 0.484 115 D N 1.181 121.581 120.400 -0.000 0.000 3.018 115 D HA 0.162 4.802 4.640 -0.000 0.000 0.331 115 D C 0.511 176.814 176.300 0.005 0.000 1.334 115 D CA -0.157 53.844 54.000 0.002 0.000 0.900 115 D CB 0.006 40.808 40.800 0.003 0.000 1.059 115 D HN 0.017 nan 8.370 nan 0.000 0.498 116 I N 0.007 120.579 120.570 0.004 0.000 2.400 116 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 116 I C 1.583 177.711 176.117 0.018 0.000 1.109 116 I CA 0.679 61.984 61.300 0.010 0.000 1.425 116 I CB 0.414 38.417 38.000 0.005 0.000 1.094 116 I HN 0.164 nan 8.210 nan 0.000 0.425 117 E N 0.740 120.943 120.200 0.005 0.000 2.058 117 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 117 E C 1.605 178.229 176.600 0.039 0.000 0.997 117 E CA 1.668 58.070 56.400 0.002 0.000 0.801 117 E CB -0.113 29.571 29.700 -0.027 0.000 0.746 117 E HN 0.507 nan 8.360 nan 0.000 0.450 118 D N 0.708 121.127 120.400 0.032 0.000 2.144 118 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 118 D C 1.482 177.812 176.300 0.050 0.000 0.978 118 D CA 0.959 54.984 54.000 0.042 0.000 0.833 118 D CB -0.274 40.542 40.800 0.026 0.000 0.961 118 D HN 0.067 nan 8.370 nan 0.000 0.470 119 D N -0.098 120.324 120.400 0.038 0.000 2.224 119 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 119 D C 1.934 178.258 176.300 0.041 0.000 0.965 119 D CA 0.828 54.844 54.000 0.026 0.000 0.852 119 D CB -0.158 40.648 40.800 0.010 0.000 0.947 119 D HN 0.121 nan 8.370 nan 0.000 0.494 120 A N 0.519 123.393 122.820 0.089 0.000 1.930 120 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 120 A C 2.051 179.760 177.584 0.208 0.000 1.175 120 A CA 1.142 53.275 52.037 0.161 0.000 0.627 120 A CB -0.456 18.705 19.000 0.269 0.000 0.815 120 A HN 0.195 nan 8.150 nan 0.000 0.443 121 Q N -0.652 119.288 119.800 0.234 0.000 2.167 121 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 121 Q C 2.346 178.392 176.000 0.076 0.000 0.970 121 Q CA 1.161 57.098 55.803 0.223 0.000 0.855 121 Q CB -0.340 28.520 28.738 0.205 0.000 0.911 121 Q HN 0.686 nan 8.270 nan 0.000 0.438 122 A N 0.811 123.656 122.820 0.041 0.000 1.969 122 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 122 A C 1.992 179.555 177.584 -0.034 0.000 1.169 122 A CA 0.937 52.977 52.037 0.004 0.000 0.635 122 A CB -0.399 18.601 19.000 -0.000 0.000 0.810 122 A HN 0.331 nan 8.150 nan 0.000 0.445 123 L N -0.024 121.165 121.223 -0.057 0.000 2.044 123 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 123 L C 2.322 179.096 176.870 -0.159 0.000 1.075 123 L CA 1.915 56.688 54.840 -0.113 0.000 0.747 123 L CB -0.730 41.250 42.059 -0.132 0.000 0.903 123 L HN 0.135 nan 8.230 nan 0.000 0.435 124 V N -0.846 118.926 119.914 -0.237 0.000 2.407 124 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 124 V C 2.511 178.481 176.094 -0.206 0.000 1.055 124 V CA 1.828 63.896 62.300 -0.386 0.000 1.049 124 V CB -0.718 30.653 31.823 -0.754 0.000 0.662 124 V HN 0.482 nan 8.190 nan 0.000 0.455 125 S N 0.183 115.824 115.700 -0.097 0.000 2.425 125 S HA -0.088 4.382 4.470 -0.000 0.000 0.225 125 S C 2.160 176.747 174.600 -0.022 0.000 1.024 125 S CA 1.240 59.422 58.200 -0.029 0.000 0.951 125 S CB -0.043 63.163 63.200 0.010 0.000 0.796 125 S HN 0.795 nan 8.310 nan 0.000 0.498 126 S N 0.961 116.642 115.700 -0.032 0.000 2.458 126 S HA 0.218 4.688 4.470 -0.000 0.000 0.223 126 S C 1.410 176.008 174.600 -0.004 0.000 1.019 126 S CA 0.283 58.474 58.200 -0.014 0.000 0.937 126 S CB -0.027 63.163 63.200 -0.017 0.000 0.788 126 S HN 0.310 nan 8.310 nan 0.000 0.511 127 K N -0.159 120.231 120.400 -0.016 0.000 2.412 127 K HA 0.465 4.785 4.320 -0.000 0.000 0.202 127 K C -0.274 176.345 176.600 0.032 0.000 1.102 127 K CA 0.011 56.322 56.287 0.039 0.000 1.027 127 K CB 0.700 33.249 32.500 0.081 0.000 0.931 127 K HN 0.359 nan 8.250 nan 0.000 0.557 128 I N 1.518 122.041 120.570 -0.079 0.000 2.460 128 I HA 0.154 4.324 4.170 -0.000 0.000 0.298 128 I C 0.047 176.151 176.117 -0.023 0.000 0.989 128 I CA -0.895 60.319 61.300 -0.144 0.000 1.173 128 I CB 1.758 39.486 38.000 -0.453 0.000 1.338 128 I HN 0.041 nan 8.210 nan 0.000 0.456 129 Q N 4.487 124.321 119.800 0.057 0.000 2.286 129 Q HA -0.059 4.281 4.340 -0.000 0.000 0.290 129 Q C -0.313 175.792 176.000 0.174 0.000 1.049 129 Q CA 0.600 56.481 55.803 0.131 0.000 0.923 129 Q CB 0.323 29.189 28.738 0.213 0.000 1.183 129 Q HN 0.546 nan 8.270 nan 0.000 0.383 130 D N 1.994 122.486 120.400 0.153 0.000 2.911 130 D HA -0.207 4.433 4.640 -0.000 0.000 0.227 130 D C 0.778 177.236 176.300 0.262 0.000 1.164 130 D CA 0.920 55.026 54.000 0.177 0.000 0.782 130 D CB -1.336 39.582 40.800 0.196 0.000 1.094 130 D HN 0.881 nan 8.370 nan 0.000 0.425 131 G N 1.194 110.101 108.800 0.178 0.000 2.448 131 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 131 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 131 G C 1.433 176.443 174.900 0.183 0.000 1.127 131 G CA 1.100 46.295 45.100 0.158 0.000 0.766 131 G HN 0.510 nan 8.290 nan 0.000 0.552 132 E N 1.277 121.547 120.200 0.116 0.000 2.274 132 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 132 E C 1.812 178.454 176.600 0.069 0.000 0.996 132 E CA 0.708 57.158 56.400 0.083 0.000 0.840 132 E CB -0.347 29.378 29.700 0.041 0.000 0.772 132 E HN 0.358 nan 8.360 nan 0.000 0.491 133 K N -0.110 120.319 120.400 0.048 0.000 2.365 133 K HA -0.003 4.317 4.320 -0.000 0.000 0.199 133 K C 0.002 176.526 176.600 -0.127 0.000 1.045 133 K CA 0.433 56.668 56.287 -0.087 0.000 0.962 133 K CB -0.015 32.369 32.500 -0.193 0.000 0.759 133 K HN 0.150 nan 8.250 nan 0.000 0.469 134 Y N 1.171 121.537 120.300 0.110 0.000 2.323 134 Y HA 0.241 4.791 4.550 -0.000 0.000 0.331 134 Y C 0.151 176.227 175.900 0.293 0.000 1.092 134 Y CA -0.581 57.645 58.100 0.209 0.000 1.150 134 Y CB 1.220 39.801 38.460 0.200 0.000 1.200 134 Y HN -0.261 nan 8.280 nan 0.000 0.472 135 K N 3.470 124.164 120.400 0.489 0.000 2.345 135 K HA 0.397 4.717 4.320 -0.000 0.000 0.255 135 K C -1.206 175.613 176.600 0.366 0.000 0.934 135 K CA -1.106 55.404 56.287 0.371 0.000 0.801 135 K CB 1.263 33.827 32.500 0.107 0.000 1.137 135 K HN 0.668 nan 8.250 nan 0.000 0.424 136 L N 5.223 126.446 121.223 0.000 0.000 2.578 136 L HA -0.053 4.287 4.340 -0.000 0.000 0.279 136 L C 0.483 177.273 176.870 -0.132 0.000 1.227 136 L CA 0.930 55.368 54.840 -0.671 0.000 0.900 136 L CB 0.307 41.958 42.059 -0.680 0.000 1.144 136 L HN 0.893 nan 8.230 nan 0.000 0.496 137 W N 5.517 126.511 121.300 -0.510 0.000 2.798 137 W HA 0.193 4.853 4.660 -0.000 0.000 0.260 137 W C 0.026 176.283 176.519 -0.436 0.000 1.165 137 W CA 0.023 57.038 57.345 -0.549 0.000 1.501 137 W CB 0.516 29.305 29.460 -1.119 0.000 1.023 137 W HN 0.606 nan 8.180 nan 0.000 0.615 138 K N 1.292 121.400 120.400 -0.486 0.000 2.580 138 K HA 0.250 4.570 4.320 -0.000 0.000 0.258 138 K C -1.993 174.452 176.600 -0.259 0.000 0.936 138 K CA -0.418 55.575 56.287 -0.489 0.000 0.852 138 K CB 1.771 33.932 32.500 -0.564 0.000 1.329 138 K HN -0.234 nan 8.250 nan 0.000 0.430 139 V N 3.330 123.119 119.914 -0.209 0.000 2.407 139 V HA 0.302 4.422 4.120 -0.000 0.000 0.278 139 V C -0.498 175.544 176.094 -0.088 0.000 1.037 139 V CA -0.335 61.895 62.300 -0.115 0.000 0.900 139 V CB 1.415 33.184 31.823 -0.090 0.000 0.983 139 V HN 0.734 nan 8.190 nan 0.000 0.459 140 D N 4.102 124.477 120.400 -0.042 0.000 2.408 140 D HA 0.281 4.921 4.640 -0.000 0.000 0.261 140 D C 0.762 177.065 176.300 0.005 0.000 1.190 140 D CA -0.453 53.535 54.000 -0.020 0.000 0.910 140 D CB 1.304 42.105 40.800 0.002 0.000 1.097 140 D HN 0.465 nan 8.370 nan 0.000 0.522 141 K N 0.549 120.948 120.400 -0.002 0.000 2.097 141 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 141 K C 2.083 178.695 176.600 0.019 0.000 1.050 141 K CA 1.283 57.575 56.287 0.008 0.000 0.938 141 K CB 0.149 32.649 32.500 0.000 0.000 0.718 141 K HN 0.335 nan 8.250 nan 0.000 0.442 142 S N 1.971 117.681 115.700 0.016 0.000 2.348 142 S HA -0.157 4.313 4.470 -0.000 0.000 0.221 142 S C 1.693 176.314 174.600 0.035 0.000 1.033 142 S CA 1.080 59.293 58.200 0.022 0.000 1.010 142 S CB -0.318 62.893 63.200 0.018 0.000 0.891 142 S HN 0.222 nan 8.310 nan 0.000 0.442 143 K N 1.406 121.833 120.400 0.045 0.000 2.525 143 K HA 0.135 4.455 4.320 -0.000 0.000 0.192 143 K C -0.274 176.379 176.600 0.089 0.000 1.029 143 K CA 0.101 56.428 56.287 0.067 0.000 1.029 143 K CB -0.186 32.362 32.500 0.080 0.000 0.814 143 K HN 0.318 nan 8.250 nan 0.000 0.503 144 K N 1.943 122.386 120.400 0.072 0.000 3.451 144 K HA -0.212 4.108 4.320 -0.000 0.000 0.273 144 K C -0.649 176.024 176.600 0.121 0.000 0.944 144 K CA 1.116 57.453 56.287 0.083 0.000 0.734 144 K CB -1.666 30.882 32.500 0.080 0.000 1.437 144 K HN 0.609 nan 8.250 nan 0.000 0.454 145 E N -0.307 119.949 120.200 0.093 0.000 2.412 145 E HA 0.600 4.950 4.350 -0.000 0.000 0.279 145 E C -0.871 175.759 176.600 0.049 0.000 0.984 145 E CA -1.117 55.329 56.400 0.078 0.000 0.788 145 E CB 1.675 31.423 29.700 0.080 0.000 1.277 145 E HN 0.139 nan 8.360 nan 0.000 0.455 146 I N 2.262 122.869 120.570 0.062 0.000 2.418 146 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 146 I C -0.526 175.678 176.117 0.145 0.000 1.008 146 I CA -0.888 60.457 61.300 0.074 0.000 1.104 146 I CB 1.493 39.580 38.000 0.144 0.000 1.264 146 I HN 0.439 nan 8.210 nan 0.000 0.438 147 I N 5.874 126.477 120.570 0.055 0.000 2.392 147 I HA 0.399 4.569 4.170 -0.000 0.000 0.295 147 I C -0.911 175.235 176.117 0.047 0.000 0.985 147 I CA -0.419 60.961 61.300 0.132 0.000 1.221 147 I CB 1.272 39.335 38.000 0.105 0.000 1.366 147 I HN 0.302 nan 8.210 nan 0.000 0.467 148 F N 5.221 125.229 119.950 0.096 0.000 2.532 148 F HA 0.531 5.058 4.527 0.000 0.000 0.321 148 F C -0.405 175.643 175.800 0.413 0.000 1.089 148 F CA -0.601 57.516 58.000 0.194 0.000 0.926 148 F CB 1.458 40.544 39.000 0.143 0.000 1.168 148 F HN 0.109 nan 8.300 nan 0.000 0.459 149 F N 1.471 121.691 119.950 0.449 0.000 2.436 149 F HA 0.362 4.889 4.527 -0.000 0.000 0.340 149 F C 0.385 176.411 175.800 0.377 0.000 1.113 149 F CA -1.498 56.689 58.000 0.311 0.000 1.022 149 F CB 1.453 40.498 39.000 0.074 0.000 1.128 149 F HN 0.433 nan 8.300 nan 0.000 0.466 150 Q N 1.474 121.529 119.800 0.424 0.000 2.395 150 Q HA 0.322 4.662 4.340 -0.000 0.000 0.271 150 Q C -0.136 175.879 176.000 0.025 0.000 1.026 150 Q CA 0.116 55.905 55.803 -0.024 0.000 0.900 150 Q CB 0.838 29.461 28.738 -0.191 0.000 1.266 150 Q HN 0.839 nan 8.270 nan 0.000 0.430 151 T N 0.394 114.905 114.554 -0.071 0.000 2.926 151 T HA 0.531 4.881 4.350 -0.000 0.000 0.289 151 T C -1.462 173.170 174.700 -0.112 0.000 1.054 151 T CA -0.706 61.352 62.100 -0.069 0.000 1.015 151 T CB 1.202 69.996 68.868 -0.123 0.000 1.167 151 T HN 0.600 nan 8.240 nan 0.000 0.526 152 Y N 0.067 120.211 120.300 -0.260 0.000 2.361 152 Y HA 0.394 4.944 4.550 -0.000 0.000 0.328 152 Y C -0.019 175.768 175.900 -0.188 0.000 1.044 152 Y CA -0.696 57.140 58.100 -0.441 0.000 1.085 152 Y CB 1.253 39.233 38.460 -0.801 0.000 1.194 152 Y HN 1.041 nan 8.280 nan 0.000 0.438 153 E N 4.182 123.899 120.200 -0.806 0.000 2.328 153 E HA -0.264 4.086 4.350 -0.000 0.000 0.233 153 E C 0.948 177.312 176.600 -0.395 0.000 1.219 153 E CA 1.062 57.140 56.400 -0.537 0.000 0.717 153 E CB -1.309 28.080 29.700 -0.518 0.000 1.210 153 E HN 1.313 nan 8.360 nan 0.000 0.381 154 G N 0.418 108.994 108.800 -0.374 0.000 2.198 154 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 154 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 154 G C -0.094 174.471 174.900 -0.559 0.000 1.025 154 G CA 0.742 45.591 45.100 -0.418 0.000 0.769 154 G HN 0.570 nan 8.290 nan 0.000 0.507 155 H N -1.473 117.558 119.070 -0.064 0.000 2.747 155 H HA 0.417 4.973 4.556 -0.000 0.000 0.371 155 H C -0.078 175.180 175.328 -0.116 0.000 1.161 155 H CA -0.974 55.049 56.048 -0.042 0.000 1.167 155 H CB 1.027 30.853 29.762 0.106 0.000 1.732 155 H HN 0.193 nan 8.280 nan 0.000 0.544 156 Y N 0.764 121.011 120.300 -0.088 0.000 2.497 156 Y HA 0.026 4.576 4.550 -0.000 0.000 0.334 156 Y C 1.182 176.834 175.900 -0.413 0.000 1.199 156 Y CA 0.013 57.899 58.100 -0.356 0.000 1.425 156 Y CB 0.536 38.462 38.460 -0.890 0.000 1.291 156 Y HN 0.341 nan 8.280 nan 0.000 0.562 157 I N 4.892 125.392 120.570 -0.117 0.000 2.282 157 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 157 I C -0.799 175.060 176.117 -0.431 0.000 1.090 157 I CA -0.352 60.840 61.300 -0.179 0.000 1.231 157 I CB -0.258 37.676 38.000 -0.109 0.000 1.434 157 I HN 0.490 nan 8.210 nan 0.000 0.487 158 Y N 6.138 126.290 120.300 -0.246 0.000 2.442 158 Y HA 0.191 4.741 4.550 0.000 0.000 0.330 158 Y C 0.732 176.312 175.900 -0.534 0.000 1.129 158 Y CA -0.072 57.750 58.100 -0.464 0.000 1.365 158 Y CB 0.554 38.877 38.460 -0.228 0.000 1.233 158 Y HN 0.541 nan 8.280 nan 0.000 0.529 159 Q N 1.268 120.667 119.800 -0.668 0.000 2.590 159 Q HA 0.503 4.843 4.340 -0.000 0.000 0.295 159 Q C -1.609 174.236 176.000 -0.258 0.000 0.973 159 Q CA -1.534 53.998 55.803 -0.453 0.000 0.768 159 Q CB 1.859 30.284 28.738 -0.521 0.000 1.479 159 Q HN 0.448 nan 8.270 nan 0.000 0.419 160 K N 0.761 121.103 120.400 -0.096 0.000 2.202 160 K HA 0.238 4.558 4.320 -0.000 0.000 0.264 160 K C 0.186 176.844 176.600 0.098 0.000 1.010 160 K CA 0.347 56.650 56.287 0.026 0.000 0.940 160 K CB 0.733 33.248 32.500 0.026 0.000 0.983 160 K HN 0.787 nan 8.250 nan 0.000 0.475 161 T N -1.785 112.866 114.554 0.162 0.000 3.269 161 T HA 0.159 4.509 4.350 -0.000 0.000 0.269 161 T C -0.171 174.613 174.700 0.139 0.000 0.993 161 T CA -0.429 61.792 62.100 0.202 0.000 0.909 161 T CB -0.022 69.006 68.868 0.266 0.000 1.115 161 T HN 0.348 nan 8.240 nan 0.000 0.543 162 D N 2.550 123.012 120.400 0.104 0.000 2.589 162 D HA 0.169 4.809 4.640 -0.000 0.000 0.262 162 D C 0.825 177.173 176.300 0.081 0.000 1.410 162 D CA 0.287 54.337 54.000 0.083 0.000 1.044 162 D CB -0.166 40.672 40.800 0.064 0.000 1.016 162 D HN 0.732 nan 8.370 nan 0.000 0.349 163 N N -0.000 118.739 118.700 0.066 0.000 2.477 163 N HA 0.321 5.061 4.740 -0.000 0.000 0.284 163 N C -2.247 173.301 175.510 0.063 0.000 1.182 163 N CA -1.251 51.835 53.050 0.061 0.000 0.949 163 N CB 2.191 40.706 38.487 0.047 0.000 1.204 163 N HN -0.227 nan 8.380 nan 0.000 0.526 164 P HA -0.077 nan 4.420 nan 0.000 0.217 164 P C 1.071 178.400 177.300 0.047 0.000 1.150 164 P CA 1.009 64.146 63.100 0.061 0.000 0.832 164 P CB 0.066 31.801 31.700 0.059 0.000 0.787 165 S N -0.583 115.140 115.700 0.039 0.000 2.393 165 S HA -0.175 4.295 4.470 -0.000 0.000 0.234 165 S C 1.170 175.783 174.600 0.022 0.000 1.064 165 S CA 1.352 59.569 58.200 0.029 0.000 1.088 165 S CB -1.068 62.149 63.200 0.027 0.000 0.939 165 S HN 0.270 nan 8.310 nan 0.000 0.448 169 G N 3.108 111.939 108.800 0.051 0.000 3.446 169 G HA2 0.678 4.638 3.960 -0.000 0.000 0.314 169 G HA3 0.678 4.638 3.960 -0.000 0.000 0.314 169 G C -1.147 173.940 174.900 0.312 0.000 1.539 169 G CA -0.091 45.107 45.100 0.163 0.000 0.848 169 G HN 0.255 nan 8.290 nan 0.000 0.488 170 Q N -0.192 119.835 119.800 0.379 0.000 2.501 170 Q HA 0.683 5.023 4.340 -0.000 0.000 0.288 170 Q C -1.453 174.621 176.000 0.123 0.000 1.051 170 Q CA -1.081 54.949 55.803 0.379 0.000 0.788 170 Q CB 3.458 32.380 28.738 0.308 0.000 1.469 170 Q HN 0.203 nan 8.270 nan 0.000 0.416 171 V N 1.360 121.276 119.914 0.003 0.000 2.525 171 V HA 0.424 4.544 4.120 -0.000 0.000 0.299 171 V C -0.986 175.127 176.094 0.032 0.000 1.034 171 V CA -0.669 61.520 62.300 -0.184 0.000 0.863 171 V CB 1.918 33.363 31.823 -0.630 0.000 0.999 171 V HN 0.507 nan 8.190 nan 0.000 0.423 172 V N 6.463 126.386 119.914 0.014 0.000 2.378 172 V HA 0.472 4.592 4.120 -0.000 0.000 0.288 172 V C -0.118 175.882 176.094 -0.157 0.000 1.016 172 V CA -0.482 61.803 62.300 -0.025 0.000 0.840 172 V CB 1.654 33.434 31.823 -0.071 0.000 0.994 172 V HN 0.664 nan 8.190 nan 0.000 0.431 173 L N 5.174 126.361 121.223 -0.060 0.000 2.371 173 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 173 L C -0.017 176.774 176.870 -0.132 0.000 1.124 173 L CA -0.387 54.447 54.840 -0.009 0.000 0.816 173 L CB 0.464 42.583 42.059 0.099 0.000 1.129 173 L HN 0.557 nan 8.230 nan 0.000 0.448 174 H N 3.918 123.084 119.070 0.160 0.000 2.469 174 H HA 0.605 5.161 4.556 -0.000 0.000 0.342 174 H C -0.742 174.650 175.328 0.106 0.000 1.115 174 H CA -0.535 55.581 56.048 0.112 0.000 1.204 174 H CB 1.957 31.770 29.762 0.085 0.000 1.492 174 H HN 0.365 nan 8.280 nan 0.000 0.499 175 L N 2.659 124.005 121.223 0.206 0.000 2.385 175 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 175 L C -0.015 176.913 176.870 0.096 0.000 0.990 175 L CA -0.785 54.133 54.840 0.129 0.000 0.821 175 L CB 1.869 43.985 42.059 0.095 0.000 1.279 175 L HN 0.426 nan 8.230 nan 0.000 0.412 176 N N 1.137 119.882 118.700 0.075 0.000 2.314 176 N HA 0.781 5.521 4.740 -0.000 0.000 0.304 176 N C 0.134 175.667 175.510 0.039 0.000 1.073 176 N CA 0.919 53.999 53.050 0.050 0.000 0.822 176 N CB 2.026 40.537 38.487 0.040 0.000 1.280 176 N HN 0.882 nan 8.380 nan 0.000 0.489 177 G N 2.016 110.834 108.800 0.030 0.000 2.525 177 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 177 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 177 G C -0.848 174.065 174.900 0.022 0.000 1.238 177 G CA -0.492 44.622 45.100 0.022 0.000 0.926 177 G HN 0.668 nan 8.290 nan 0.000 0.574 178 K N 2.246 122.656 120.400 0.017 0.000 2.237 178 K HA 0.127 4.447 4.320 -0.000 0.000 0.283 178 K C 0.463 177.073 176.600 0.017 0.000 1.080 178 K CA 0.281 56.577 56.287 0.015 0.000 0.965 178 K CB -0.327 32.178 32.500 0.010 0.000 1.098 178 K HN 0.548 nan 8.250 nan 0.000 0.434 179 N N 2.612 121.325 118.700 0.022 0.000 2.698 179 N HA -0.208 4.532 4.740 -0.000 0.000 0.258 179 N C -1.068 174.454 175.510 0.020 0.000 0.978 179 N CA 1.162 54.227 53.050 0.023 0.000 0.777 179 N CB -0.842 37.654 38.487 0.015 0.000 0.907 179 N HN 0.627 nan 8.380 nan 0.000 0.543 180 E N -0.464 119.753 120.200 0.029 0.000 2.171 180 E HA 0.448 4.798 4.350 -0.000 0.000 0.271 180 E C -0.177 176.453 176.600 0.051 0.000 0.916 180 E CA -0.769 55.645 56.400 0.024 0.000 0.774 180 E CB 1.831 31.546 29.700 0.024 0.000 1.128 180 E HN -0.033 nan 8.360 nan 0.000 0.403 181 V N 4.393 124.329 119.914 0.036 0.000 2.455 181 V HA 0.002 4.122 4.120 -0.000 0.000 0.273 181 V C 0.734 176.932 176.094 0.174 0.000 1.045 181 V CA 0.140 62.500 62.300 0.099 0.000 0.976 181 V CB 1.021 32.874 31.823 0.051 0.000 0.993 181 V HN 0.650 nan 8.190 nan 0.000 0.475 182 V N 2.978 123.047 119.914 0.257 0.000 3.379 182 V HA 0.200 4.320 4.120 -0.000 0.000 0.249 182 V C 0.745 177.045 176.094 0.344 0.000 1.184 182 V CA 0.847 63.313 62.300 0.277 0.000 1.106 182 V CB 0.334 32.250 31.823 0.155 0.000 0.826 182 V HN 0.882 nan 8.190 nan 0.000 0.465 183 S N 0.158 116.053 115.700 0.326 0.000 2.671 183 S HA 0.808 5.278 4.470 -0.000 0.000 0.277 183 S C -1.256 173.492 174.600 0.245 0.000 1.165 183 S CA -0.613 57.666 58.200 0.132 0.000 0.822 183 S CB 2.465 65.702 63.200 0.063 0.000 1.150 183 S HN 0.550 nan 8.310 nan 0.000 0.479 184 Y N -1.243 119.040 120.300 -0.028 0.000 2.597 184 Y HA 0.795 5.345 4.550 -0.000 0.000 0.340 184 Y C -1.741 174.121 175.900 -0.063 0.000 1.097 184 Y CA -1.054 57.015 58.100 -0.051 0.000 1.037 184 Y CB 0.808 39.216 38.460 -0.087 0.000 1.305 184 Y HN 0.586 nan 8.280 nan 0.000 0.463 185 D N 1.790 122.275 120.400 0.143 0.000 2.198 185 D HA 0.346 4.986 4.640 -0.000 0.000 0.247 185 D C -1.353 175.035 176.300 0.148 0.000 1.010 185 D CA -0.443 53.610 54.000 0.088 0.000 0.880 185 D CB 2.418 43.279 40.800 0.102 0.000 1.209 185 D HN 0.689 nan 8.370 nan 0.000 0.451 186 Q N 0.435 120.282 119.800 0.078 0.000 2.309 186 Q HA 0.474 4.814 4.340 -0.000 0.000 0.273 186 Q C -1.629 174.442 176.000 0.118 0.000 1.040 186 Q CA -0.648 55.193 55.803 0.064 0.000 0.834 186 Q CB 2.003 30.775 28.738 0.057 0.000 1.345 186 Q HN 0.566 nan 8.270 nan 0.000 0.414 187 T N -0.360 114.324 114.554 0.217 0.000 2.900 187 T HA 0.798 5.148 4.350 -0.000 0.000 0.295 187 T C -0.734 174.196 174.700 0.383 0.000 1.044 187 T CA -0.570 61.712 62.100 0.303 0.000 0.995 187 T CB 1.981 70.967 68.868 0.196 0.000 1.072 187 T HN 0.434 nan 8.240 nan 0.000 0.473 188 T N 2.521 117.270 114.554 0.326 0.000 2.912 188 T HA 0.572 4.922 4.350 -0.000 0.000 0.299 188 T C -0.477 174.236 174.700 0.021 0.000 1.052 188 T CA -0.783 61.457 62.100 0.235 0.000 0.996 188 T CB 1.214 70.239 68.868 0.261 0.000 1.070 188 T HN 0.644 nan 8.240 nan 0.000 0.465 189 L N 2.778 123.973 121.223 -0.048 0.000 2.343 189 L HA 0.688 5.028 4.340 -0.000 0.000 0.275 189 L C 0.506 177.179 176.870 -0.328 0.000 1.056 189 L CA -0.684 54.013 54.840 -0.237 0.000 0.804 189 L CB 1.140 43.006 42.059 -0.321 0.000 1.203 189 L HN 0.798 nan 8.230 nan 0.000 0.440 190 E N -0.434 119.490 120.200 -0.459 0.000 2.433 190 E HA 0.435 4.785 4.350 -0.000 0.000 0.273 190 E C -1.047 175.264 176.600 -0.482 0.000 0.950 190 E CA -1.004 55.166 56.400 -0.383 0.000 0.796 190 E CB 1.628 31.195 29.700 -0.222 0.000 1.330 190 E HN 0.463 nan 8.360 nan 0.000 0.455 191 T N 0.568 114.960 114.554 -0.269 0.000 3.580 191 T HA -0.213 4.137 4.350 -0.000 0.000 0.402 191 T C -0.508 174.038 174.700 -0.257 0.000 0.765 191 T CA 0.645 62.634 62.100 -0.186 0.000 2.064 191 T CB -2.031 66.739 68.868 -0.164 0.000 1.724 191 T HN 0.355 nan 8.240 nan 0.000 0.719 192 F N 1.525 121.418 119.950 -0.093 0.000 2.484 192 F HA 0.434 4.961 4.527 0.000 0.000 0.360 192 F C 1.232 176.960 175.800 -0.120 0.000 1.101 192 F CA -0.001 57.908 58.000 -0.152 0.000 1.251 192 F CB 0.784 39.710 39.000 -0.122 0.000 1.132 192 F HN 0.131 nan 8.300 nan 0.000 0.570 193 K N 2.648 123.053 120.400 0.009 0.000 2.468 193 K HA 0.319 4.639 4.320 -0.000 0.000 0.252 193 K C -1.268 175.292 176.600 -0.067 0.000 0.932 193 K CA -0.982 55.288 56.287 -0.028 0.000 0.794 193 K CB 2.131 34.601 32.500 -0.050 0.000 1.241 193 K HN 0.517 nan 8.250 nan 0.000 0.428 194 Q N 2.943 122.685 119.800 -0.097 0.000 2.314 194 Q HA 0.236 4.576 4.340 -0.000 0.000 0.257 194 Q C 0.741 176.706 176.000 -0.058 0.000 0.975 194 Q CA -0.188 55.529 55.803 -0.144 0.000 0.933 194 Q CB 0.831 29.315 28.738 -0.423 0.000 1.195 194 Q HN 0.700 nan 8.270 nan 0.000 0.426 195 I N -0.976 119.599 120.570 0.008 0.000 3.939 195 I HA 0.214 4.384 4.170 -0.000 0.000 0.313 195 I C 0.085 176.244 176.117 0.071 0.000 1.274 195 I CA 0.315 61.630 61.300 0.026 0.000 1.301 195 I CB 0.755 38.761 38.000 0.011 0.000 1.105 195 I HN 0.490 nan 8.210 nan 0.000 0.427 196 Q N 2.664 122.545 119.800 0.134 0.000 2.371 196 Q HA 0.254 4.594 4.340 -0.000 0.000 0.244 196 Q C -1.263 174.875 176.000 0.231 0.000 0.882 196 Q CA -0.481 55.411 55.803 0.147 0.000 0.866 196 Q CB 2.443 31.239 28.738 0.096 0.000 1.399 196 Q HN 0.264 nan 8.270 nan 0.000 0.432 197 K N 3.001 123.553 120.400 0.252 0.000 2.379 197 K HA 0.182 4.502 4.320 -0.000 0.000 0.284 197 K C -0.685 175.922 176.600 0.012 0.000 1.044 197 K CA 0.593 56.976 56.287 0.161 0.000 0.974 197 K CB 0.709 33.334 32.500 0.209 0.000 0.962 197 K HN 0.529 nan 8.250 nan 0.000 0.474 198 E N 1.625 121.774 120.200 -0.086 0.000 2.433 198 E HA 0.132 4.482 4.350 -0.000 0.000 0.278 198 E C -1.524 175.021 176.600 -0.092 0.000 0.976 198 E CA -0.803 55.565 56.400 -0.055 0.000 0.793 198 E CB 2.173 31.866 29.700 -0.012 0.000 1.311 198 E HN 0.481 nan 8.360 nan 0.000 0.460 199 S N 1.452 117.119 115.700 -0.055 0.000 2.499 199 S HA 0.366 4.836 4.470 -0.000 0.000 0.275 199 S C -0.105 174.477 174.600 -0.031 0.000 1.257 199 S CA -0.469 57.700 58.200 -0.052 0.000 1.050 199 S CB 0.048 63.226 63.200 -0.038 0.000 0.937 199 S HN 0.270 nan 8.310 nan 0.000 0.490 200 L N 4.977 126.185 121.223 -0.024 0.000 2.454 200 L HA 0.593 4.933 4.340 -0.000 0.000 0.256 200 L C 0.567 177.489 176.870 0.087 0.000 1.136 200 L CA -0.939 53.922 54.840 0.036 0.000 0.804 200 L CB 0.701 42.780 42.059 0.034 0.000 1.181 200 L HN 0.645 nan 8.230 nan 0.000 0.469 201 I N -2.153 118.529 120.570 0.186 0.000 2.783 201 I HA 0.441 4.611 4.170 -0.000 0.000 0.312 201 I C 0.472 176.727 176.117 0.230 0.000 0.988 201 I CA -0.548 60.847 61.300 0.158 0.000 1.182 201 I CB 1.754 39.829 38.000 0.126 0.000 1.368 201 I HN 0.654 nan 8.210 nan 0.000 0.511 202 T N 0.833 115.406 114.554 0.031 0.000 2.868 202 T HA 0.283 4.633 4.350 -0.000 0.000 0.292 202 T C 0.250 174.718 174.700 -0.387 0.000 1.028 202 T CA -0.486 61.560 62.100 -0.090 0.000 1.059 202 T CB 0.740 69.540 68.868 -0.113 0.000 0.991 202 T HN 0.773 nan 8.240 nan 0.000 0.531 206 A N 1.502 124.202 122.820 -0.199 0.000 1.873 206 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 206 A C 2.294 179.801 177.584 -0.128 0.000 1.193 206 A CA 2.481 54.439 52.037 -0.133 0.000 0.629 206 A CB -0.856 18.000 19.000 -0.240 0.000 0.826 206 A HN 0.150 nan 8.150 nan 0.000 0.447 207 V N -0.185 119.606 119.914 -0.204 0.000 2.358 207 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 207 V C 2.389 178.404 176.094 -0.131 0.000 1.047 207 V CA 2.271 64.458 62.300 -0.188 0.000 1.035 207 V CB -0.907 30.755 31.823 -0.269 0.000 0.658 207 V HN 0.650 nan 8.190 nan 0.000 0.452 208 E N -0.297 119.816 120.200 -0.144 0.000 2.118 208 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 208 E C 2.077 178.716 176.600 0.065 0.000 0.992 208 E CA 1.335 57.711 56.400 -0.040 0.000 0.804 208 E CB -0.197 29.457 29.700 -0.077 0.000 0.741 208 E HN 0.374 nan 8.360 nan 0.000 0.458 209 L N 0.719 121.948 121.223 0.011 0.000 2.027 209 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 209 L C 1.980 178.897 176.870 0.078 0.000 1.074 209 L CA 1.429 56.307 54.840 0.062 0.000 0.745 209 L CB -0.409 41.664 42.059 0.024 0.000 0.898 209 L HN 0.151 nan 8.230 nan 0.000 0.433 210 L N -1.749 119.461 121.223 -0.022 0.000 1.990 210 L HA -0.319 4.021 4.340 -0.000 0.000 0.213 210 L C 2.549 179.373 176.870 -0.077 0.000 1.072 210 L CA 2.034 56.793 54.840 -0.136 0.000 0.755 210 L CB -0.920 40.939 42.059 -0.332 0.000 0.889 210 L HN 0.346 nan 8.230 nan 0.000 0.432 211 Y N -0.323 119.907 120.300 -0.117 0.000 2.114 211 Y HA -0.375 4.175 4.550 -0.000 0.000 0.284 211 Y C 2.688 178.576 175.900 -0.019 0.000 1.143 211 Y CA 1.774 59.828 58.100 -0.077 0.000 1.135 211 Y CB -0.749 37.678 38.460 -0.054 0.000 0.980 211 Y HN 0.163 nan 8.280 nan 0.000 0.499 212 Y N 1.363 121.635 120.300 -0.048 0.000 2.181 212 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 212 Y C 1.750 177.554 175.900 -0.160 0.000 1.179 212 Y CA 2.310 60.346 58.100 -0.107 0.000 1.179 212 Y CB -0.492 37.960 38.460 -0.013 0.000 0.973 212 Y HN 0.299 nan 8.280 nan 0.000 0.519 213 Q N 0.842 120.550 119.800 -0.153 0.000 2.253 213 Q HA -0.045 4.295 4.340 -0.000 0.000 0.210 213 Q C 0.158 176.028 176.000 -0.217 0.000 0.907 213 Q CA 0.434 56.113 55.803 -0.207 0.000 0.948 213 Q CB -0.504 28.213 28.738 -0.034 0.000 1.033 213 Q HN 0.606 nan 8.270 nan 0.000 0.471 214 N N 1.075 119.587 118.700 -0.314 0.000 2.725 214 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 214 N C 0.324 175.737 175.510 -0.161 0.000 1.103 214 N CA 0.223 53.106 53.050 -0.278 0.000 0.707 214 N CB -0.088 38.264 38.487 -0.225 0.000 1.043 214 N HN 0.383 nan 8.380 nan 0.000 0.553 215 Q N -0.228 119.481 119.800 -0.152 0.000 2.356 215 Q HA 0.217 4.557 4.340 -0.000 0.000 0.205 215 Q C 0.480 176.431 176.000 -0.081 0.000 0.901 215 Q CA 0.441 56.197 55.803 -0.079 0.000 0.938 215 Q CB 0.614 29.248 28.738 -0.174 0.000 1.081 215 Q HN 0.510 nan 8.270 nan 0.000 0.517 216 L N 1.293 122.458 121.223 -0.097 0.000 2.317 216 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 216 L C -0.037 176.826 176.870 -0.012 0.000 1.024 216 L CA -0.560 54.261 54.840 -0.031 0.000 0.810 216 L CB 1.501 43.600 42.059 0.067 0.000 1.240 216 L HN -0.238 nan 8.230 nan 0.000 0.427 217 K N 1.540 121.896 120.400 -0.073 0.000 2.098 217 K HA 0.275 4.595 4.320 -0.000 0.000 0.257 217 K C -0.300 176.312 176.600 0.021 0.000 0.999 217 K CA -0.595 55.636 56.287 -0.094 0.000 0.924 217 K CB 0.915 33.216 32.500 -0.331 0.000 1.028 217 K HN 0.443 nan 8.250 nan 0.000 0.466 218 E N 1.069 121.316 120.200 0.079 0.000 2.418 218 E HA -0.079 4.271 4.350 -0.000 0.000 0.261 218 E C -0.710 176.038 176.600 0.246 0.000 1.070 218 E CA 0.376 56.864 56.400 0.147 0.000 0.931 218 E CB 0.113 29.953 29.700 0.233 0.000 0.954 218 E HN 0.450 nan 8.360 nan 0.000 0.439 219 Y N -0.724 119.639 120.300 0.106 0.000 3.589 219 Y HA -0.284 4.266 4.550 -0.000 0.000 0.218 219 Y C 0.131 176.091 175.900 0.100 0.000 1.234 219 Y CA 0.608 58.760 58.100 0.087 0.000 1.576 219 Y CB -2.042 36.440 38.460 0.038 0.000 1.487 219 Y HN 0.400 nan 8.280 nan 0.000 0.616 220 S N -1.936 113.868 115.700 0.173 0.000 2.681 220 S HA 0.874 5.344 4.470 -0.000 0.000 0.299 220 S C 0.019 174.694 174.600 0.125 0.000 1.113 220 S CA -0.668 57.638 58.200 0.177 0.000 1.013 220 S CB 2.726 66.009 63.200 0.138 0.000 1.076 220 S HN 0.124 nan 8.310 nan 0.000 0.534 221 T N 1.439 116.070 114.554 0.129 0.000 2.824 221 T HA 0.455 4.805 4.350 -0.000 0.000 0.282 221 T C -0.640 174.117 174.700 0.095 0.000 0.993 221 T CA -0.573 61.583 62.100 0.094 0.000 0.967 221 T CB 1.339 70.253 68.868 0.078 0.000 0.960 221 T HN 0.526 nan 8.240 nan 0.000 0.441 222 V N 5.246 125.217 119.914 0.095 0.000 2.372 222 V HA 0.182 4.302 4.120 -0.000 0.000 0.261 222 V C 1.288 177.431 176.094 0.082 0.000 1.055 222 V CA -0.384 61.970 62.300 0.091 0.000 0.930 222 V CB 0.702 32.582 31.823 0.094 0.000 1.031 222 V HN 0.729 nan 8.190 nan 0.000 0.479 223 K N 2.671 123.116 120.400 0.075 0.000 2.167 223 K HA 0.087 4.407 4.320 -0.000 0.000 0.203 223 K C 0.821 177.472 176.600 0.085 0.000 1.052 223 K CA 0.854 57.182 56.287 0.070 0.000 0.956 223 K CB 0.246 32.779 32.500 0.056 0.000 0.735 223 K HN 0.858 nan 8.250 nan 0.000 0.451 224 S N -2.175 113.585 115.700 0.101 0.000 2.595 224 S HA 0.309 4.779 4.470 -0.000 0.000 0.270 224 S C -1.348 173.333 174.600 0.135 0.000 1.145 224 S CA -1.123 57.151 58.200 0.124 0.000 0.825 224 S CB 1.542 64.839 63.200 0.162 0.000 1.107 224 S HN 0.071 nan 8.310 nan 0.000 0.461 225 C N 2.373 121.765 119.300 0.154 0.000 2.789 225 C HA 0.668 5.128 4.460 -0.000 0.000 0.324 225 C C -1.154 174.065 174.990 0.382 0.000 1.042 225 C CA -0.439 58.688 59.018 0.181 0.000 1.396 225 C CB -0.310 27.397 27.740 -0.055 0.000 1.870 225 C HN 0.767 nan 8.230 nan 0.000 0.470 226 K N 3.380 124.074 120.400 0.490 0.000 2.156 226 K HA 0.487 4.807 4.320 -0.000 0.000 0.254 226 K C -0.760 176.234 176.600 0.657 0.000 0.950 226 K CA -0.417 56.213 56.287 0.573 0.000 0.849 226 K CB 2.122 34.944 32.500 0.537 0.000 1.100 226 K HN 0.569 nan 8.250 nan 0.000 0.434 227 F N 0.419 120.576 119.950 0.344 0.000 2.379 227 F HA 0.591 5.118 4.527 -0.000 0.000 0.332 227 F C 0.515 176.310 175.800 -0.007 0.000 1.096 227 F CA 0.394 58.312 58.000 -0.137 0.000 1.105 227 F CB 1.335 40.055 39.000 -0.466 0.000 1.189 227 F HN 0.685 nan 8.300 nan 0.000 0.515 228 G N 2.845 111.088 108.800 -0.928 0.000 2.428 228 G HA2 0.374 4.334 3.960 -0.000 0.000 0.305 228 G HA3 0.374 4.334 3.960 -0.000 0.000 0.305 228 G C -2.389 171.959 174.900 -0.919 0.000 1.260 228 G CA -0.715 44.024 45.100 -0.602 0.000 0.853 228 G HN 0.517 nan 8.290 nan 0.000 0.480 229 Y N -0.961 119.177 120.300 -0.271 0.000 2.512 229 Y HA 0.659 5.209 4.550 0.000 0.000 0.348 229 Y C 0.292 176.124 175.900 -0.112 0.000 0.990 229 Y CA -0.815 57.152 58.100 -0.220 0.000 1.033 229 Y CB 2.560 40.890 38.460 -0.217 0.000 1.259 229 Y HN 0.656 nan 8.280 nan 0.000 0.461 230 V N -0.538 119.406 119.914 0.049 0.000 2.914 230 V HA 0.976 5.096 4.120 -0.000 0.000 0.314 230 V C -0.309 175.769 176.094 -0.027 0.000 1.084 230 V CA -1.321 60.980 62.300 0.001 0.000 0.963 230 V CB 1.432 33.255 31.823 -0.000 0.000 1.025 230 V HN 0.974 nan 8.190 nan 0.000 0.432 231 A N 2.208 124.990 122.820 -0.064 0.000 2.454 231 A HA 0.367 4.687 4.320 -0.000 0.000 0.260 231 A C 0.773 178.305 177.584 -0.087 0.000 1.106 231 A CA 0.068 52.047 52.037 -0.098 0.000 0.780 231 A CB 0.536 19.476 19.000 -0.099 0.000 1.044 231 A HN 1.046 nan 8.150 nan 0.000 0.498 232 Q N 0.664 120.368 119.800 -0.160 0.000 2.123 232 Q HA 0.149 4.489 4.340 -0.000 0.000 0.196 232 Q C -0.648 175.372 176.000 0.033 0.000 0.958 232 Q CA 1.398 57.148 55.803 -0.087 0.000 0.841 232 Q CB 0.157 28.800 28.738 -0.159 0.000 0.915 232 Q HN 0.928 nan 8.270 nan 0.000 0.455 233 Y N -4.138 116.154 120.300 -0.013 0.000 2.774 233 Y HA 0.521 5.071 4.550 -0.000 0.000 0.346 233 Y C -3.115 172.771 175.900 -0.023 0.000 1.222 233 Y CA -2.657 55.434 58.100 -0.015 0.000 1.088 233 Y CB 0.148 38.602 38.460 -0.010 0.000 1.354 233 Y HN -0.182 nan 8.280 nan 0.000 0.455 234 P HA 0.582 nan 4.420 nan 0.000 0.283 234 P C -1.019 176.384 177.300 0.172 0.000 1.278 234 P CA -0.507 62.655 63.100 0.104 0.000 0.834 234 P CB 2.375 34.110 31.700 0.059 0.000 1.150 235 L N 0.311 121.578 121.223 0.073 0.000 2.613 235 L HA 0.164 4.504 4.340 -0.000 0.000 0.275 235 L C 0.390 177.268 176.870 0.013 0.000 1.453 235 L CA 0.021 54.899 54.840 0.063 0.000 0.725 235 L CB 0.016 42.119 42.059 0.075 0.000 1.013 235 L HN 0.526 nan 8.230 nan 0.000 0.520 236 T N -0.995 113.564 114.554 0.008 0.000 13.889 236 T HA -0.415 3.935 4.350 -0.000 0.000 0.419 236 T C 1.236 175.919 174.700 -0.028 0.000 1.441 236 T CA 1.929 64.023 62.100 -0.011 0.000 2.341 236 T CB -0.865 67.994 68.868 -0.014 0.000 2.774 236 T HN 0.413 nan 8.240 nan 0.000 0.402 237 S N 1.548 117.224 115.700 -0.040 0.000 2.522 237 S HA 0.155 4.625 4.470 -0.000 0.000 0.227 237 S C 0.608 175.159 174.600 -0.081 0.000 0.986 237 S CA 1.280 59.444 58.200 -0.061 0.000 0.929 237 S CB -0.255 62.907 63.200 -0.063 0.000 0.769 237 S HN 0.675 nan 8.310 nan 0.000 0.529 238 T N 1.995 116.505 114.554 -0.073 0.000 2.895 238 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 238 T C -0.802 173.837 174.700 -0.101 0.000 1.014 238 T CA -0.681 61.360 62.100 -0.099 0.000 1.037 238 T CB 1.621 70.439 68.868 -0.082 0.000 1.006 238 T HN 0.008 nan 8.240 nan 0.000 0.468 239 Q N 1.287 120.999 119.800 -0.148 0.000 2.345 239 Q HA 0.570 4.910 4.340 -0.000 0.000 0.268 239 Q C -1.113 174.752 176.000 -0.225 0.000 1.054 239 Q CA -0.674 55.028 55.803 -0.168 0.000 0.835 239 Q CB 2.678 31.319 28.738 -0.162 0.000 1.339 239 Q HN 0.433 nan 8.270 nan 0.000 0.447 240 V N 3.854 123.567 119.914 -0.335 0.000 2.384 240 V HA 0.441 4.561 4.120 -0.000 0.000 0.287 240 V C -0.230 175.661 176.094 -0.337 0.000 1.020 240 V CA -0.533 61.532 62.300 -0.392 0.000 0.850 240 V CB 1.276 32.682 31.823 -0.695 0.000 0.987 240 V HN 0.536 nan 8.190 nan 0.000 0.436 241 L N 4.618 125.715 121.223 -0.210 0.000 2.322 241 L HA 0.851 5.191 4.340 -0.000 0.000 0.281 241 L C 0.284 177.154 176.870 -0.001 0.000 1.014 241 L CA -0.448 54.323 54.840 -0.114 0.000 0.815 241 L CB 1.760 43.733 42.059 -0.143 0.000 1.247 241 L HN 0.697 nan 8.230 nan 0.000 0.421 242 A N 5.079 127.917 122.820 0.030 0.000 2.325 242 A HA 0.868 5.188 4.320 -0.000 0.000 0.333 242 A C -2.540 175.040 177.584 -0.008 0.000 1.155 242 A CA -1.714 50.350 52.037 0.046 0.000 0.814 242 A CB 0.846 19.846 19.000 -0.000 0.000 1.206 242 A HN 0.404 nan 8.150 nan 0.000 0.482 243 P HA 0.368 nan 4.420 nan 0.000 0.274 243 P C -0.405 176.599 177.300 -0.494 0.000 1.231 243 P CA 0.081 62.771 63.100 -0.684 0.000 0.790 243 P CB 1.124 32.510 31.700 -0.524 0.000 0.951 244 V N -1.341 118.171 119.914 -0.671 0.000 3.159 244 V HA 0.631 4.751 4.120 -0.000 0.000 0.308 244 V C -1.661 174.167 176.094 -0.444 0.000 1.190 244 V CA -1.224 60.856 62.300 -0.367 0.000 1.037 244 V CB 2.100 33.832 31.823 -0.151 0.000 1.060 244 V HN 0.451 nan 8.190 nan 0.000 0.437 245 W N 1.055 122.363 121.300 0.014 0.000 2.429 245 W HA 0.758 5.418 4.660 0.000 0.000 0.314 245 W C 0.284 176.827 176.519 0.041 0.000 1.062 245 W CA -0.439 56.954 57.345 0.079 0.000 1.211 245 W CB 1.753 31.267 29.460 0.091 0.000 1.305 245 W HN 0.665 nan 8.180 nan 0.000 0.476 246 R N 4.314 124.987 120.500 0.287 0.000 2.229 246 R HA 0.543 4.883 4.340 -0.000 0.000 0.332 246 R C -0.923 175.516 176.300 0.232 0.000 0.989 246 R CA -0.359 55.806 56.100 0.108 0.000 0.842 246 R CB 0.397 30.523 30.300 -0.290 0.000 1.119 246 R HN 0.571 nan 8.270 nan 0.000 0.456 247 I N 3.461 124.183 120.570 0.252 0.000 2.354 247 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 247 I C -0.198 176.080 176.117 0.268 0.000 0.989 247 I CA -0.609 60.835 61.300 0.239 0.000 1.188 247 I CB 2.290 40.404 38.000 0.190 0.000 1.342 247 I HN 0.541 nan 8.210 nan 0.000 0.457 248 T N 5.733 120.400 114.554 0.188 0.000 2.771 248 T HA 0.547 4.897 4.350 -0.000 0.000 0.281 248 T C -0.289 174.451 174.700 0.066 0.000 0.982 248 T CA -0.424 61.719 62.100 0.072 0.000 0.978 248 T CB 1.724 70.629 68.868 0.061 0.000 0.930 248 T HN 0.182 nan 8.240 nan 0.000 0.447 249 V N 3.652 123.597 119.914 0.052 0.000 2.823 249 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 249 V C -0.333 175.821 176.094 0.099 0.000 1.072 249 V CA -0.860 61.513 62.300 0.122 0.000 0.937 249 V CB 2.127 34.092 31.823 0.237 0.000 1.013 249 V HN 0.998 nan 8.190 nan 0.000 0.430 250 E N 3.837 124.121 120.200 0.141 0.000 2.416 250 E HA 0.777 5.127 4.350 -0.000 0.000 0.273 250 E C -1.834 174.940 176.600 0.289 0.000 0.935 250 E CA -0.753 55.741 56.400 0.158 0.000 0.784 250 E CB 2.888 32.595 29.700 0.012 0.000 1.301 250 E HN 0.687 nan 8.360 nan 0.000 0.454 251 Y N -1.640 118.679 120.300 0.031 0.000 2.725 251 Y HA 0.570 5.120 4.550 -0.000 0.000 0.333 251 Y C -1.014 174.904 175.900 0.030 0.000 1.242 251 Y CA -1.369 56.761 58.100 0.050 0.000 1.059 251 Y CB 0.899 39.403 38.460 0.073 0.000 1.306 251 Y HN 0.308 nan 8.280 nan 0.000 0.454 252 E N 1.441 121.681 120.200 0.067 0.000 2.280 252 E HA 0.568 4.918 4.350 -0.000 0.000 0.264 252 E C -1.175 175.412 176.600 -0.021 0.000 1.064 252 E CA -0.676 55.699 56.400 -0.042 0.000 0.900 252 E CB 2.001 31.699 29.700 -0.002 0.000 1.123 252 E HN 0.664 nan 8.360 nan 0.000 0.418 260 K N 1.128 121.491 120.400 -0.061 0.000 2.536 260 K HA 0.388 4.708 4.320 -0.000 0.000 0.269 260 K C -1.097 175.431 176.600 -0.119 0.000 0.965 260 K CA -0.556 55.687 56.287 -0.074 0.000 0.860 260 K CB 2.253 34.713 32.500 -0.066 0.000 1.423 260 K HN 0.417 nan 8.250 nan 0.000 0.438 261 T N 2.001 116.489 114.554 -0.110 0.000 2.752 261 T HA 0.199 4.549 4.350 -0.000 0.000 0.295 261 T C -0.512 174.071 174.700 -0.196 0.000 0.923 261 T CA -0.282 61.731 62.100 -0.145 0.000 1.112 261 T CB 0.399 69.215 68.868 -0.086 0.000 0.884 261 T HN 0.226 nan 8.240 nan 0.000 0.525 262 V N 4.765 124.464 119.914 -0.359 0.000 2.630 262 V HA 0.368 4.488 4.120 -0.000 0.000 0.305 262 V C -0.064 175.849 176.094 -0.302 0.000 1.046 262 V CA -0.755 61.323 62.300 -0.371 0.000 0.934 262 V CB 1.977 33.453 31.823 -0.578 0.000 1.003 262 V HN 0.801 nan 8.190 nan 0.000 0.451 263 Q N 2.905 122.602 119.800 -0.171 0.000 2.333 263 Q HA 0.562 4.902 4.340 -0.000 0.000 0.267 263 Q C -1.057 174.797 176.000 -0.243 0.000 1.012 263 Q CA -0.507 55.171 55.803 -0.209 0.000 0.824 263 Q CB 2.712 31.276 28.738 -0.291 0.000 1.290 263 Q HN 0.651 nan 8.270 nan 0.000 0.449 264 E N 1.414 121.479 120.200 -0.225 0.000 2.207 264 E HA 0.429 4.779 4.350 -0.000 0.000 0.270 264 E C -1.426 174.867 176.600 -0.511 0.000 0.927 264 E CA -0.598 55.660 56.400 -0.236 0.000 0.799 264 E CB 1.419 31.130 29.700 0.018 0.000 1.172 264 E HN 0.413 nan 8.360 nan 0.000 0.404 265 Y N 1.098 121.240 120.300 -0.262 0.000 2.409 265 Y HA 0.502 5.052 4.550 0.000 0.000 0.343 265 Y C -0.711 174.956 175.900 -0.390 0.000 0.973 265 Y CA -0.854 57.156 58.100 -0.151 0.000 1.064 265 Y CB 1.198 39.628 38.460 -0.050 0.000 1.207 265 Y HN 0.371 nan 8.280 nan 0.000 0.452 266 F N 0.195 120.249 119.950 0.175 0.000 2.576 266 F HA 0.626 5.153 4.527 -0.000 0.000 0.313 266 F C -0.303 175.547 175.800 0.083 0.000 1.078 266 F CA -0.922 57.146 58.000 0.113 0.000 0.921 266 F CB 2.508 41.561 39.000 0.088 0.000 1.232 266 F HN 0.237 nan 8.300 nan 0.000 0.459 267 T N 2.607 117.305 114.554 0.239 0.000 2.792 267 T HA 0.661 5.011 4.350 -0.000 0.000 0.280 267 T C -0.861 173.936 174.700 0.161 0.000 0.990 267 T CA -0.600 61.583 62.100 0.138 0.000 0.960 267 T CB 1.473 70.371 68.868 0.050 0.000 0.939 267 T HN 0.284 nan 8.240 nan 0.000 0.439 268 V N 3.508 123.524 119.914 0.169 0.000 2.680 268 V HA 0.405 4.525 4.120 -0.000 0.000 0.309 268 V C 0.297 176.471 176.094 0.134 0.000 1.052 268 V CA -1.220 61.180 62.300 0.167 0.000 0.908 268 V CB 1.951 33.898 31.823 0.208 0.000 1.001 268 V HN 0.881 nan 8.190 nan 0.000 0.431 269 N N 2.152 120.911 118.700 0.100 0.000 2.431 269 N HA 0.222 4.962 4.740 -0.000 0.000 0.265 269 N C 1.057 176.616 175.510 0.082 0.000 1.184 269 N CA 0.311 53.395 53.050 0.057 0.000 0.943 269 N CB 1.224 39.742 38.487 0.052 0.000 1.080 269 N HN 0.886 nan 8.380 nan 0.000 0.477 270 A N 4.817 127.639 122.820 0.003 0.000 2.067 270 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 270 A C 0.827 178.445 177.584 0.057 0.000 1.156 270 A CA 0.348 52.398 52.037 0.021 0.000 0.683 270 A CB -0.086 18.758 19.000 -0.261 0.000 0.808 270 A HN 0.639 nan 8.150 nan 0.000 0.455 271 L N 0.537 121.774 121.223 0.023 0.000 2.416 271 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 271 L C 0.503 177.391 176.870 0.030 0.000 1.161 271 L CA -0.153 54.701 54.840 0.023 0.000 0.845 271 L CB 0.716 42.786 42.059 0.019 0.000 1.119 271 L HN 0.368 nan 8.230 nan 0.000 0.464 272 E N 2.036 122.247 120.200 0.018 0.000 2.079 272 E HA 0.131 4.481 4.350 -0.000 0.000 0.252 272 E C -0.392 176.206 176.600 -0.003 0.000 0.992 272 E CA -0.255 56.147 56.400 0.002 0.000 0.829 272 E CB 0.386 30.078 29.700 -0.013 0.000 1.158 272 E HN 0.564 nan 8.360 nan 0.000 0.435 273 S N 1.295 116.998 115.700 0.004 0.000 2.668 273 S HA 0.062 4.532 4.470 -0.000 0.000 0.244 273 S C 1.052 175.654 174.600 0.003 0.000 1.140 273 S CA -0.209 57.995 58.200 0.006 0.000 1.134 273 S CB 0.367 63.578 63.200 0.018 0.000 0.954 273 S HN 0.483 nan 8.310 nan 0.000 0.490 274 T N 0.643 115.193 114.554 -0.007 0.000 2.668 274 T HA 0.200 4.550 4.350 -0.000 0.000 0.258 274 T C 0.781 175.477 174.700 -0.007 0.000 1.051 274 T CA 0.541 62.636 62.100 -0.009 0.000 1.155 274 T CB -0.640 68.214 68.868 -0.024 0.000 0.864 274 T HN 0.508 nan 8.240 nan 0.000 0.413 275 I N 2.733 123.295 120.570 -0.012 0.000 2.304 275 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 275 I C -0.149 175.966 176.117 -0.003 0.000 1.018 275 I CA -0.618 60.677 61.300 -0.007 0.000 1.260 275 I CB 0.970 38.964 38.000 -0.011 0.000 1.390 275 I HN 0.198 nan 8.210 nan 0.000 0.475 276 L N 0.000 121.224 121.223 0.002 0.000 2.949 276 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 276 L CA 0.000 54.843 54.840 0.005 0.000 0.813 276 L CB 0.000 42.064 42.059 0.008 0.000 0.961 276 L HN 0.000 nan 8.230 nan 0.000 0.502