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 2x1k_1_A DATA FIRST_RESID -19 DATA SEQUENCE SYYHHHHHHL EXXXXXXXXX LSDFYDPRER DPSVSRRPQN RQSDEWIREL DATA SEQUENCE LLRGTIARVA TLWQGEDGAA FPFITPLAYA YRPEQGDLVY STNVVGRLRA DATA SEQUENCE NAGQGHPATL EVSEIGQFLP SNSPLELSVQ YRSVMVFGTA RVLAGEDARA DATA SEQUENCE ALTTLSERVF PGLKVGETTR PISEDDLKRT SVYSLSIDRW SGKENWAEQA DATA SEQUENCE IQEEDWPALG PEWLG 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 -19 S HA 0.000 nan 4.470 nan 0.000 0.327 -19 S C 0.000 174.757 174.600 0.261 0.000 1.055 -19 S CA 0.000 58.311 58.200 0.185 0.000 1.107 -19 S CB 0.000 63.317 63.200 0.196 0.000 0.593 -18 Y N 2.118 122.527 120.300 0.182 0.000 2.097 -18 Y HA -0.174 4.395 4.550 0.032 0.000 0.282 -18 Y C 2.023 178.110 175.900 0.312 0.000 1.152 -18 Y CA 2.416 60.643 58.100 0.212 0.000 1.136 -18 Y CB -0.742 37.797 38.460 0.131 0.000 0.975 -18 Y HN 0.879 nan 8.280 nan 0.000 0.498 -17 Y N -0.016 120.337 120.300 0.089 0.000 2.081 -17 Y HA -0.375 4.194 4.550 0.032 0.000 0.280 -17 Y C 2.848 178.791 175.900 0.071 0.000 1.163 -17 Y CA 2.549 60.676 58.100 0.045 0.000 1.135 -17 Y CB -0.980 37.572 38.460 0.152 0.000 0.970 -17 Y HN 0.441 nan 8.280 nan 0.000 0.498 -16 H N -1.686 117.513 119.070 0.216 0.000 2.353 -16 H HA -0.190 4.385 4.556 0.032 0.000 0.300 -16 H C 2.275 177.670 175.328 0.112 0.000 1.090 -16 H CA 2.223 58.364 56.048 0.156 0.000 1.327 -16 H CB -0.481 29.371 29.762 0.149 0.000 1.383 -16 H HN 0.579 nan 8.280 nan 0.000 0.508 -15 H N -1.217 117.921 119.070 0.113 0.000 2.319 -15 H HA -0.189 4.386 4.556 0.032 0.000 0.299 -15 H C 2.340 177.706 175.328 0.062 0.000 1.092 -15 H CA 2.312 58.416 56.048 0.093 0.000 1.302 -15 H CB -0.454 29.366 29.762 0.098 0.000 1.373 -15 H HN 0.527 nan 8.280 nan 0.000 0.497 -14 H N -0.687 118.166 119.070 -0.362 0.000 2.357 -14 H HA -0.137 4.439 4.556 0.032 0.000 0.301 -14 H C 2.449 177.591 175.328 -0.311 0.000 1.082 -14 H CA 1.977 57.754 56.048 -0.452 0.000 1.342 -14 H CB -0.556 28.758 29.762 -0.746 0.000 1.389 -14 H HN 0.509 nan 8.280 nan 0.000 0.511 -13 H N -0.443 118.354 119.070 -0.456 0.000 2.387 -13 H HA -0.175 4.400 4.556 0.032 0.000 0.299 -13 H C 2.217 177.332 175.328 -0.355 0.000 1.099 -13 H CA 1.886 57.670 56.048 -0.440 0.000 1.315 -13 H CB -0.293 29.235 29.762 -0.390 0.000 1.380 -13 H HN 0.577 nan 8.280 nan 0.000 0.513 -12 H N -0.173 118.744 119.070 -0.256 0.000 2.357 -12 H HA -0.100 4.476 4.556 0.032 0.000 0.301 -12 H C 1.948 177.079 175.328 -0.329 0.000 1.082 -12 H CA 1.218 57.107 56.048 -0.266 0.000 1.342 -12 H CB -0.063 29.532 29.762 -0.278 0.000 1.389 -12 H HN 0.489 nan 8.280 nan 0.000 0.511 -11 H N 0.279 119.193 119.070 -0.260 0.000 2.428 -11 H HA -0.048 4.528 4.556 0.032 0.000 0.296 -11 H C 2.618 177.743 175.328 -0.337 0.000 1.062 -11 H CA 0.913 56.798 56.048 -0.272 0.000 1.350 -11 H CB 0.413 29.991 29.762 -0.306 0.000 1.403 -11 H HN 0.334 nan 8.280 nan 0.000 0.533 -10 L N -0.065 120.939 121.223 -0.366 0.000 2.027 -10 L HA -0.069 4.290 4.340 0.032 0.000 0.206 -10 L C 0.535 177.203 176.870 -0.337 0.000 1.074 -10 L CA 1.081 55.687 54.840 -0.389 0.000 0.745 -10 L CB -0.011 41.723 42.059 -0.542 0.000 0.898 -10 L HN 0.293 nan 8.230 nan 0.000 0.433 2 S N 1.907 117.680 115.700 0.123 0.000 3.275 2 S HA 0.009 4.498 4.470 0.032 0.000 0.130 2 S C 0.466 175.194 174.600 0.214 0.000 0.772 2 S CA -0.609 57.714 58.200 0.204 0.000 0.791 2 S CB 0.206 63.609 63.200 0.339 0.000 1.421 2 S HN 0.750 nan 8.310 nan 0.000 0.596 3 D N 1.009 121.487 120.400 0.130 0.000 2.407 3 D HA -0.198 4.461 4.640 0.032 0.000 0.197 3 D C 1.302 177.643 176.300 0.069 0.000 1.024 3 D CA 1.522 55.574 54.000 0.086 0.000 0.924 3 D CB -0.126 40.717 40.800 0.070 0.000 0.888 3 D HN 0.625 nan 8.370 nan 0.000 0.456 4 F N -0.299 119.600 119.950 -0.085 0.000 2.216 4 F HA -0.190 4.356 4.527 0.032 0.000 0.300 4 F C 1.564 177.112 175.800 -0.420 0.000 1.085 4 F CA 1.203 59.012 58.000 -0.319 0.000 1.326 4 F CB -0.187 38.490 39.000 -0.538 0.000 1.027 4 F HN -0.005 nan 8.300 nan 0.000 0.497 5 Y N -1.100 119.201 120.300 0.001 0.000 2.444 5 Y HA 0.188 4.758 4.550 0.032 0.000 0.249 5 Y C 0.631 176.489 175.900 -0.069 0.000 1.134 5 Y CA -0.750 57.307 58.100 -0.073 0.000 1.261 5 Y CB -0.210 38.263 38.460 0.022 0.000 1.143 5 Y HN -0.193 nan 8.280 nan 0.000 0.523 6 D N 0.812 121.249 120.400 0.062 0.000 2.387 6 D HA 0.216 4.875 4.640 0.032 0.000 0.251 6 D C -2.190 174.099 176.300 -0.017 0.000 1.141 6 D CA -1.620 52.400 54.000 0.033 0.000 0.987 6 D CB 0.163 40.989 40.800 0.044 0.000 1.116 6 D HN -0.097 nan 8.370 nan 0.000 0.491 7 P HA 0.109 nan 4.420 nan 0.000 0.264 7 P C -0.306 176.974 177.300 -0.033 0.000 1.183 7 P CA 0.290 63.377 63.100 -0.022 0.000 0.763 7 P CB 0.430 32.124 31.700 -0.010 0.000 0.807 8 R N 0.471 120.944 120.500 -0.045 0.000 2.781 8 R HA 0.514 4.874 4.340 0.032 0.000 0.269 8 R C -1.155 175.122 176.300 -0.038 0.000 1.025 8 R CA -1.005 55.068 56.100 -0.045 0.000 0.914 8 R CB 1.432 31.691 30.300 -0.069 0.000 1.236 8 R HN 0.220 nan 8.270 nan 0.000 0.465 9 E N 1.652 121.834 120.200 -0.031 0.000 2.231 9 E HA 0.270 4.639 4.350 0.032 0.000 0.277 9 E C -0.671 175.910 176.600 -0.031 0.000 0.999 9 E CA -0.839 55.545 56.400 -0.026 0.000 0.827 9 E CB 1.980 31.670 29.700 -0.016 0.000 1.101 9 E HN 0.328 nan 8.360 nan 0.000 0.393 10 R N 2.723 123.205 120.500 -0.030 0.000 2.532 10 R HA 0.149 4.509 4.340 0.032 0.000 0.297 10 R C -1.305 174.982 176.300 -0.022 0.000 0.984 10 R CA -0.571 55.510 56.100 -0.032 0.000 0.884 10 R CB 1.278 31.553 30.300 -0.042 0.000 1.182 10 R HN 0.437 nan 8.270 nan 0.000 0.442 11 D N 6.127 126.515 120.400 -0.019 0.000 2.325 11 D HA 0.170 4.830 4.640 0.032 0.000 0.251 11 D C -1.523 174.767 176.300 -0.017 0.000 1.196 11 D CA -1.966 52.026 54.000 -0.014 0.000 0.866 11 D CB 1.606 42.399 40.800 -0.010 0.000 1.101 11 D HN 0.340 nan 8.370 nan 0.000 0.476 12 P HA -0.066 nan 4.420 nan 0.000 0.237 12 P C 0.853 178.145 177.300 -0.013 0.000 1.178 12 P CA 0.450 63.541 63.100 -0.015 0.000 0.766 12 P CB 0.128 31.821 31.700 -0.012 0.000 0.876 13 S N -1.974 113.719 115.700 -0.011 0.000 2.548 13 S HA 0.086 4.575 4.470 0.032 0.000 0.215 13 S C 0.815 175.407 174.600 -0.014 0.000 0.976 13 S CA -0.262 57.932 58.200 -0.009 0.000 0.908 13 S CB -0.754 62.444 63.200 -0.004 0.000 0.781 13 S HN -0.127 nan 8.310 nan 0.000 0.519 14 V N 2.848 122.750 119.914 -0.020 0.000 2.583 14 V HA 0.329 4.468 4.120 0.032 0.000 0.287 14 V C 0.814 176.884 176.094 -0.041 0.000 1.051 14 V CA -0.457 61.824 62.300 -0.031 0.000 1.010 14 V CB 1.306 33.111 31.823 -0.030 0.000 0.988 14 V HN 0.532 nan 8.190 nan 0.000 0.478 15 S N 4.626 120.290 115.700 -0.060 0.000 2.593 15 S HA 0.021 4.511 4.470 0.032 0.000 0.300 15 S C 1.095 175.658 174.600 -0.062 0.000 1.267 15 S CA 0.151 58.307 58.200 -0.073 0.000 1.065 15 S CB 0.029 63.154 63.200 -0.126 0.000 0.807 15 S HN 0.691 nan 8.310 nan 0.000 0.499 16 R N 2.822 123.293 120.500 -0.048 0.000 2.359 16 R HA 0.155 4.514 4.340 0.032 0.000 0.231 16 R C 0.307 176.585 176.300 -0.035 0.000 0.913 16 R CA -0.110 55.968 56.100 -0.037 0.000 1.075 16 R CB 0.203 30.488 30.300 -0.026 0.000 1.087 16 R HN 0.550 nan 8.270 nan 0.000 0.515 17 R N 2.415 122.885 120.500 -0.050 0.000 2.537 17 R HA 0.103 4.462 4.340 0.032 0.000 0.280 17 R C -2.019 174.256 176.300 -0.042 0.000 1.058 17 R CA -1.287 54.786 56.100 -0.045 0.000 1.057 17 R CB -0.016 30.245 30.300 -0.065 0.000 0.973 17 R HN -0.021 nan 8.270 nan 0.000 0.438 18 P HA -0.017 nan 4.420 nan 0.000 0.274 18 P C -0.721 176.567 177.300 -0.020 0.000 1.256 18 P CA -0.257 62.834 63.100 -0.014 0.000 0.795 18 P CB 0.563 32.262 31.700 -0.001 0.000 1.038 19 Q N 0.122 119.915 119.800 -0.011 0.000 2.481 19 Q HA -0.254 4.106 4.340 0.032 0.000 0.272 19 Q C -0.075 175.920 176.000 -0.008 0.000 1.157 19 Q CA 0.583 56.385 55.803 -0.001 0.000 0.935 19 Q CB -1.784 26.958 28.738 0.006 0.000 1.338 19 Q HN 0.541 nan 8.270 nan 0.000 0.494 20 N N -1.721 116.956 118.700 -0.038 0.000 2.909 20 N HA -0.157 4.603 4.740 0.032 0.000 0.242 20 N C -0.434 174.991 175.510 -0.142 0.000 0.975 20 N CA 1.217 54.221 53.050 -0.077 0.000 0.921 20 N CB -0.504 37.970 38.487 -0.021 0.000 1.112 20 N HN 0.335 nan 8.380 nan 0.000 0.581 21 R N 1.500 121.932 120.500 -0.114 0.000 2.679 21 R HA 0.157 4.516 4.340 0.032 0.000 0.268 21 R C 0.975 177.121 176.300 -0.256 0.000 1.044 21 R CA 0.422 56.434 56.100 -0.146 0.000 1.105 21 R CB 0.527 30.787 30.300 -0.066 0.000 0.989 21 R HN 0.206 nan 8.270 nan 0.000 0.447 22 Q N 0.156 119.757 119.800 -0.332 0.000 2.445 22 Q HA 0.299 4.658 4.340 0.032 0.000 0.281 22 Q C -0.015 175.871 176.000 -0.190 0.000 1.101 22 Q CA -0.685 54.834 55.803 -0.473 0.000 0.833 22 Q CB 1.817 29.856 28.738 -1.165 0.000 1.416 22 Q HN 0.724 nan 8.270 nan 0.000 0.451 23 S N -0.476 115.157 115.700 -0.111 0.000 2.624 23 S HA 0.136 4.626 4.470 0.032 0.000 0.263 23 S C 0.401 175.081 174.600 0.134 0.000 1.287 23 S CA -0.303 57.925 58.200 0.047 0.000 0.990 23 S CB 0.579 63.822 63.200 0.071 0.000 0.950 23 S HN 0.448 nan 8.310 nan 0.000 0.561 24 D N 0.420 120.939 120.400 0.198 0.000 2.183 24 D HA -0.071 4.589 4.640 0.032 0.000 0.203 24 D C 1.672 178.123 176.300 0.252 0.000 0.969 24 D CA 1.174 55.373 54.000 0.331 0.000 0.842 24 D CB -0.157 40.924 40.800 0.469 0.000 0.957 24 D HN 0.747 nan 8.370 nan 0.000 0.484 25 E N 0.336 120.658 120.200 0.205 0.000 2.072 25 E HA -0.152 4.217 4.350 0.032 0.000 0.191 25 E C 1.836 178.513 176.600 0.128 0.000 0.985 25 E CA 0.800 57.298 56.400 0.163 0.000 0.801 25 E CB -0.399 29.381 29.700 0.134 0.000 0.750 25 E HN 0.371 nan 8.360 nan 0.000 0.452 26 W N 0.326 121.586 121.300 -0.066 0.000 2.374 26 W HA -0.103 4.574 4.660 0.029 0.000 0.288 26 W C 1.656 178.056 176.519 -0.199 0.000 1.218 26 W CA 1.516 58.791 57.345 -0.115 0.000 1.245 26 W CB -0.082 29.311 29.460 -0.112 0.000 1.126 26 W HN 0.076 nan 8.180 nan 0.000 0.545 27 I N 0.284 120.867 120.570 0.022 0.000 2.233 27 I HA -0.275 3.914 4.170 0.032 0.000 0.243 27 I C 2.747 178.523 176.117 -0.568 0.000 1.093 27 I CA 1.644 62.698 61.300 -0.411 0.000 1.380 27 I CB -0.764 36.677 38.000 -0.933 0.000 1.067 27 I HN -0.064 nan 8.210 nan 0.000 0.413 28 R N 1.126 121.413 120.500 -0.356 0.000 2.096 28 R HA -0.231 4.128 4.340 0.032 0.000 0.240 28 R C 2.106 178.387 176.300 -0.032 0.000 1.139 28 R CA 1.831 57.919 56.100 -0.019 0.000 0.952 28 R CB -0.171 30.283 30.300 0.255 0.000 0.854 28 R HN 0.267 nan 8.270 nan 0.000 0.436 29 E N 0.873 120.990 120.200 -0.138 0.000 2.106 29 E HA -0.195 4.174 4.350 0.032 0.000 0.192 29 E C 2.035 178.466 176.600 -0.282 0.000 0.984 29 E CA 0.961 57.254 56.400 -0.179 0.000 0.806 29 E CB -0.377 29.191 29.700 -0.220 0.000 0.750 29 E HN 0.428 nan 8.360 nan 0.000 0.458 30 L N 0.407 121.338 121.223 -0.488 0.000 2.046 30 L HA -0.151 4.208 4.340 0.032 0.000 0.208 30 L C 2.329 179.052 176.870 -0.245 0.000 1.077 30 L CA 1.015 55.549 54.840 -0.511 0.000 0.747 30 L CB -0.138 41.438 42.059 -0.805 0.000 0.896 30 L HN 0.093 nan 8.230 nan 0.000 0.432 31 L N -0.772 120.329 121.223 -0.204 0.000 2.093 31 L HA -0.218 4.141 4.340 0.032 0.000 0.208 31 L C 2.424 179.411 176.870 0.195 0.000 1.085 31 L CA 0.975 55.806 54.840 -0.016 0.000 0.755 31 L CB -0.375 41.526 42.059 -0.263 0.000 0.904 31 L HN 0.317 nan 8.230 nan 0.000 0.435 32 L N -0.102 121.211 121.223 0.151 0.000 2.201 32 L HA -0.149 4.210 4.340 0.032 0.000 0.212 32 L C 2.671 179.547 176.870 0.011 0.000 1.105 32 L CA 1.070 55.986 54.840 0.127 0.000 0.775 32 L CB -0.354 41.761 42.059 0.093 0.000 0.913 32 L HN 0.384 nan 8.230 nan 0.000 0.440 33 R N 0.047 120.525 120.500 -0.037 0.000 2.290 33 R HA 0.158 4.518 4.340 0.032 0.000 0.197 33 R C 0.942 177.204 176.300 -0.063 0.000 0.913 33 R CA 0.342 56.399 56.100 -0.072 0.000 1.040 33 R CB -0.122 30.113 30.300 -0.109 0.000 0.992 33 R HN 0.111 nan 8.270 nan 0.000 0.500 34 G N 0.215 109.013 108.800 -0.002 0.000 2.572 34 G HA2 0.276 4.256 3.960 0.032 0.000 0.261 34 G HA3 0.276 4.256 3.960 0.032 0.000 0.261 34 G C 0.386 175.240 174.900 -0.078 0.000 1.197 34 G CA 0.119 45.256 45.100 0.063 0.000 0.870 34 G HN 0.259 nan 8.290 nan 0.000 0.548 35 T N -2.594 111.943 114.554 -0.028 0.000 2.992 35 T HA 0.312 4.681 4.350 0.032 0.000 0.255 35 T C 0.491 175.205 174.700 0.023 0.000 0.938 35 T CA -0.104 61.876 62.100 -0.199 0.000 0.895 35 T CB 0.327 69.092 68.868 -0.171 0.000 1.221 35 T HN 0.237 nan 8.240 nan 0.000 0.512 36 I N 2.311 123.017 120.570 0.227 0.000 2.474 36 I HA 0.810 4.999 4.170 0.032 0.000 0.294 36 I C -0.064 176.195 176.117 0.237 0.000 1.005 36 I CA -1.061 60.373 61.300 0.223 0.000 1.113 36 I CB 1.269 39.321 38.000 0.087 0.000 1.289 36 I HN 0.397 nan 8.210 nan 0.000 0.436 37 A N 6.561 129.459 122.820 0.130 0.000 2.485 37 A HA 0.907 5.246 4.320 0.032 0.000 0.292 37 A C -0.694 176.823 177.584 -0.112 0.000 1.147 37 A CA -0.721 51.233 52.037 -0.138 0.000 0.750 37 A CB 1.653 20.369 19.000 -0.473 0.000 1.331 37 A HN 0.644 nan 8.150 nan 0.000 0.419 38 R N -0.617 119.793 120.500 -0.150 0.000 2.562 38 R HA 0.642 5.001 4.340 0.032 0.000 0.298 38 R C -1.371 174.823 176.300 -0.176 0.000 0.961 38 R CA -0.313 55.711 56.100 -0.127 0.000 0.881 38 R CB 1.977 32.228 30.300 -0.081 0.000 1.159 38 R HN 0.439 nan 8.270 nan 0.000 0.450 39 V N 2.156 121.961 119.914 -0.183 0.000 2.495 39 V HA 0.747 4.886 4.120 0.032 0.000 0.298 39 V C -0.550 175.500 176.094 -0.075 0.000 1.031 39 V CA -0.867 61.312 62.300 -0.202 0.000 0.871 39 V CB 1.826 33.406 31.823 -0.406 0.000 0.988 39 V HN 0.883 nan 8.190 nan 0.000 0.432 40 A N 3.720 126.519 122.820 -0.035 0.000 2.303 40 A HA 0.905 5.245 4.320 0.032 0.000 0.320 40 A C 0.054 177.656 177.584 0.030 0.000 1.192 40 A CA -0.326 51.729 52.037 0.031 0.000 0.821 40 A CB 1.169 20.192 19.000 0.039 0.000 1.188 40 A HN 0.956 nan 8.150 nan 0.000 0.492 41 T N -0.019 114.556 114.554 0.035 0.000 2.896 41 T HA 0.716 5.085 4.350 0.032 0.000 0.297 41 T C -0.640 173.926 174.700 -0.224 0.000 1.108 41 T CA -0.740 61.310 62.100 -0.083 0.000 1.004 41 T CB 0.945 69.733 68.868 -0.133 0.000 1.159 41 T HN 0.441 nan 8.240 nan 0.000 0.499 42 L N 1.227 122.201 121.223 -0.415 0.000 2.309 42 L HA 0.652 5.011 4.340 0.032 0.000 0.282 42 L C -1.064 175.312 176.870 -0.825 0.000 1.036 42 L CA -0.787 53.791 54.840 -0.436 0.000 0.806 42 L CB 1.099 43.019 42.059 -0.232 0.000 1.220 42 L HN 0.682 nan 8.230 nan 0.000 0.429 43 W N 1.149 122.128 121.300 -0.534 0.000 2.864 43 W HA 0.449 5.126 4.660 0.029 0.000 0.343 43 W C -0.198 176.233 176.519 -0.146 0.000 1.109 43 W CA -0.479 56.562 57.345 -0.508 0.000 1.192 43 W CB 1.593 30.451 29.460 -1.004 0.000 1.426 43 W HN 0.359 nan 8.180 nan 0.000 0.529 44 Q N 1.469 121.399 119.800 0.217 0.000 2.267 44 Q HA 0.552 4.912 4.340 0.032 0.000 0.255 44 Q C 0.301 176.538 176.000 0.395 0.000 0.923 44 Q CA -0.058 55.894 55.803 0.248 0.000 0.925 44 Q CB 0.930 29.750 28.738 0.136 0.000 1.195 44 Q HN 0.702 nan 8.270 nan 0.000 0.417 45 G N 1.741 110.756 108.800 0.359 0.000 2.557 45 G HA2 0.049 4.028 3.960 0.032 0.000 0.302 45 G HA3 0.049 4.028 3.960 0.032 0.000 0.302 45 G C 0.123 175.063 174.900 0.066 0.000 1.311 45 G CA -0.299 44.910 45.100 0.183 0.000 1.030 45 G HN 0.915 nan 8.290 nan 0.000 0.509 46 E N -0.655 119.535 120.200 -0.016 0.000 2.153 46 E HA -0.178 4.192 4.350 0.032 0.000 0.194 46 E C 1.403 178.002 176.600 -0.003 0.000 0.988 46 E CA 1.618 58.017 56.400 -0.001 0.000 0.811 46 E CB 0.072 29.754 29.700 -0.030 0.000 0.746 46 E HN 0.515 nan 8.360 nan 0.000 0.466 47 D N -1.333 119.054 120.400 -0.023 0.000 2.328 47 D HA 0.046 4.705 4.640 0.032 0.000 0.221 47 D C 1.264 177.569 176.300 0.008 0.000 1.072 47 D CA 0.748 54.740 54.000 -0.014 0.000 0.850 47 D CB 0.310 41.090 40.800 -0.032 0.000 0.922 47 D HN 0.344 nan 8.370 nan 0.000 0.516 48 G N -0.106 108.712 108.800 0.029 0.000 2.205 48 G HA2 -0.225 3.754 3.960 0.032 0.000 0.261 48 G HA3 -0.225 3.754 3.960 0.032 0.000 0.261 48 G C 0.524 175.458 174.900 0.056 0.000 0.980 48 G CA 0.287 45.413 45.100 0.044 0.000 0.632 48 G HN 0.867 nan 8.290 nan 0.000 0.533 49 A N 0.280 123.133 122.820 0.055 0.000 2.327 49 A HA 0.883 5.222 4.320 0.032 0.000 0.283 49 A C 0.842 178.517 177.584 0.153 0.000 1.127 49 A CA 0.864 52.945 52.037 0.073 0.000 0.810 49 A CB 0.753 19.782 19.000 0.049 0.000 1.066 49 A HN 2.063 nan 8.150 nan 0.000 0.492 50 A N 1.428 124.331 122.820 0.138 0.000 2.477 50 A HA 0.570 4.910 4.320 0.032 0.000 0.246 50 A C -0.145 177.622 177.584 0.305 0.000 1.078 50 A CA 0.215 52.357 52.037 0.174 0.000 0.770 50 A CB -0.569 18.466 19.000 0.058 0.000 1.011 50 A HN 1.663 nan 8.150 nan 0.000 0.494 51 F N 1.081 121.065 119.950 0.057 0.000 2.626 51 F HA 0.848 5.378 4.527 0.005 0.000 0.311 51 F C -3.041 172.840 175.800 0.135 0.000 1.088 51 F CA -2.700 55.359 58.000 0.098 0.000 0.949 51 F CB 2.193 41.272 39.000 0.132 0.000 1.322 51 F HN 0.335 nan 8.300 nan 0.000 0.461 52 P HA 0.331 nan 4.420 nan 0.000 0.292 52 P C -1.313 176.106 177.300 0.197 0.000 1.283 52 P CA -0.190 62.939 63.100 0.048 0.000 0.835 52 P CB 1.556 33.319 31.700 0.105 0.000 1.017 53 F N 1.714 121.629 119.950 -0.058 0.000 2.380 53 F HA 0.478 5.032 4.527 0.046 0.000 0.321 53 F C 0.954 176.745 175.800 -0.015 0.000 1.103 53 F CA -1.402 56.564 58.000 -0.056 0.000 1.067 53 F CB 0.464 39.425 39.000 -0.065 0.000 1.265 53 F HN 0.095 nan 8.300 nan 0.000 0.517 54 I N 1.224 121.878 120.570 0.141 0.000 2.468 54 I HA 0.267 4.457 4.170 0.032 0.000 0.285 54 I C -0.819 175.303 176.117 0.009 0.000 1.039 54 I CA -0.248 61.086 61.300 0.056 0.000 1.074 54 I CB 2.047 40.062 38.000 0.025 0.000 1.228 54 I HN 0.359 nan 8.210 nan 0.000 0.436 55 T N 7.016 121.569 114.554 -0.002 0.000 2.809 55 T HA 0.432 4.801 4.350 0.032 0.000 0.284 55 T C -2.673 172.001 174.700 -0.043 0.000 0.992 55 T CA -1.354 60.734 62.100 -0.021 0.000 0.957 55 T CB 1.955 70.825 68.868 0.004 0.000 0.942 55 T HN 0.286 nan 8.240 nan 0.000 0.439 56 P HA 0.563 nan 4.420 nan 0.000 0.285 56 P C -1.393 175.908 177.300 0.003 0.000 1.259 56 P CA -0.688 62.400 63.100 -0.020 0.000 0.794 56 P CB 0.829 32.525 31.700 -0.006 0.000 0.940 57 L N -0.319 120.913 121.223 0.016 0.000 2.622 57 L HA 0.832 5.191 4.340 0.032 0.000 0.258 57 L C -0.656 176.290 176.870 0.126 0.000 0.996 57 L CA -1.817 53.062 54.840 0.065 0.000 0.858 57 L CB 0.313 42.409 42.059 0.063 0.000 1.449 57 L HN 0.324 nan 8.230 nan 0.000 0.411 58 A N 0.741 123.647 122.820 0.143 0.000 2.462 58 A HA 0.620 4.959 4.320 0.032 0.000 0.243 58 A C -0.739 176.998 177.584 0.254 0.000 1.076 58 A CA 0.414 52.540 52.037 0.148 0.000 0.773 58 A CB -0.286 18.769 19.000 0.092 0.000 1.010 58 A HN 1.330 nan 8.150 nan 0.000 0.493 59 Y N -1.202 119.155 120.300 0.095 0.000 2.644 59 Y HA 0.781 5.353 4.550 0.037 0.000 0.338 59 Y C -0.466 175.509 175.900 0.125 0.000 1.119 59 Y CA -0.904 57.288 58.100 0.153 0.000 1.060 59 Y CB 1.223 39.771 38.460 0.147 0.000 1.294 59 Y HN 1.017 nan 8.280 nan 0.000 0.472 60 A N 1.751 124.594 122.820 0.038 0.000 2.427 60 A HA 0.519 4.858 4.320 0.032 0.000 0.298 60 A C -2.457 175.305 177.584 0.296 0.000 1.036 60 A CA -0.650 51.356 52.037 -0.052 0.000 0.701 60 A CB 0.857 19.844 19.000 -0.021 0.000 1.250 60 A HN 0.800 nan 8.150 nan 0.000 0.412 61 Y N 2.604 123.006 120.300 0.170 0.000 2.359 61 Y HA 0.479 5.049 4.550 0.034 0.000 0.334 61 Y C 0.270 176.240 175.900 0.116 0.000 1.058 61 Y CA -0.614 57.615 58.100 0.216 0.000 1.244 61 Y CB 0.613 39.219 38.460 0.244 0.000 1.187 61 Y HN 0.601 nan 8.280 nan 0.000 0.510 62 R N 8.583 129.067 120.500 -0.026 0.000 2.332 62 R HA 0.227 4.586 4.340 0.032 0.000 0.306 62 R C -2.102 173.965 176.300 -0.389 0.000 1.117 62 R CA -1.689 54.293 56.100 -0.196 0.000 1.108 62 R CB 0.926 31.207 30.300 -0.031 0.000 1.126 62 R HN 0.492 nan 8.270 nan 0.000 0.548 63 P HA -0.166 nan 4.420 nan 0.000 0.219 63 P C 0.997 178.191 177.300 -0.177 0.000 1.150 63 P CA 1.028 63.774 63.100 -0.589 0.000 0.814 63 P CB 0.455 31.844 31.700 -0.518 0.000 0.787 64 E N 0.263 120.379 120.200 -0.140 0.000 2.077 64 E HA -0.223 4.146 4.350 0.032 0.000 0.193 64 E C 2.004 178.582 176.600 -0.038 0.000 0.989 64 E CA 1.196 57.557 56.400 -0.065 0.000 0.800 64 E CB -0.273 29.393 29.700 -0.057 0.000 0.746 64 E HN 0.080 nan 8.360 nan 0.000 0.452 65 Q N -0.682 119.096 119.800 -0.038 0.000 2.291 65 Q HA 0.075 4.434 4.340 0.032 0.000 0.205 65 Q C 1.097 177.105 176.000 0.014 0.000 0.970 65 Q CA 1.005 56.802 55.803 -0.010 0.000 0.876 65 Q CB 0.268 29.005 28.738 -0.003 0.000 0.935 65 Q HN 0.457 nan 8.270 nan 0.000 0.455 66 G N 1.510 110.330 108.800 0.033 0.000 2.225 66 G HA2 -0.235 3.744 3.960 0.032 0.000 0.264 66 G HA3 -0.235 3.744 3.960 0.032 0.000 0.264 66 G C -0.703 174.278 174.900 0.134 0.000 1.060 66 G CA 0.409 45.562 45.100 0.087 0.000 0.833 66 G HN 0.482 nan 8.290 nan 0.000 0.498 67 D N -1.378 119.132 120.400 0.183 0.000 2.610 67 D HA 0.722 5.381 4.640 0.032 0.000 0.271 67 D C -0.355 176.138 176.300 0.321 0.000 1.174 67 D CA -1.081 53.039 54.000 0.200 0.000 0.949 67 D CB 0.803 41.667 40.800 0.106 0.000 1.430 67 D HN 0.257 nan 8.370 nan 0.000 0.467 68 L N -0.122 121.271 121.223 0.283 0.000 2.362 68 L HA 0.705 5.065 4.340 0.032 0.000 0.271 68 L C -0.168 176.860 176.870 0.263 0.000 1.002 68 L CA -1.219 53.831 54.840 0.350 0.000 0.818 68 L CB 2.032 44.307 42.059 0.361 0.000 1.298 68 L HN 0.505 nan 8.230 nan 0.000 0.420 69 V N 0.061 120.135 119.914 0.267 0.000 2.667 69 V HA 0.836 4.975 4.120 0.032 0.000 0.308 69 V C -1.058 175.211 176.094 0.293 0.000 1.048 69 V CA -0.623 61.765 62.300 0.147 0.000 0.928 69 V CB 1.418 33.291 31.823 0.083 0.000 1.004 69 V HN 0.750 nan 8.190 nan 0.000 0.444 70 Y N 0.433 120.867 120.300 0.224 0.000 2.677 70 Y HA 0.838 5.406 4.550 0.031 0.000 0.334 70 Y C -0.653 175.405 175.900 0.263 0.000 1.196 70 Y CA -0.881 57.357 58.100 0.229 0.000 1.059 70 Y CB 1.273 39.870 38.460 0.228 0.000 1.315 70 Y HN 0.815 nan 8.280 nan 0.000 0.455 71 S N 1.025 116.992 115.700 0.446 0.000 2.594 71 S HA 0.782 5.271 4.470 0.032 0.000 0.296 71 S C -1.319 173.507 174.600 0.376 0.000 1.124 71 S CA 0.106 58.508 58.200 0.336 0.000 1.011 71 S CB 1.478 64.791 63.200 0.188 0.000 1.016 71 S HN 1.181 nan 8.310 nan 0.000 0.485 72 T N 3.141 117.945 114.554 0.416 0.000 3.047 72 T HA 0.423 4.792 4.350 0.032 0.000 0.340 72 T C -0.941 173.947 174.700 0.314 0.000 1.421 72 T CA -0.582 61.710 62.100 0.320 0.000 1.090 72 T CB 1.034 70.082 68.868 0.300 0.000 1.292 72 T HN 0.501 nan 8.240 nan 0.000 0.480 73 N N 1.917 120.737 118.700 0.200 0.000 2.235 73 N HA 0.234 4.993 4.740 0.032 0.000 0.209 73 N C -0.064 175.525 175.510 0.132 0.000 1.122 73 N CA -0.005 53.145 53.050 0.166 0.000 0.845 73 N CB 0.576 39.127 38.487 0.107 0.000 1.004 73 N HN 0.419 nan 8.380 nan 0.000 0.499 74 V N 1.583 121.578 119.914 0.135 0.000 2.555 74 V HA 0.269 4.408 4.120 0.032 0.000 0.286 74 V C 0.542 176.675 176.094 0.065 0.000 1.044 74 V CA -0.329 62.012 62.300 0.069 0.000 1.026 74 V CB 0.810 32.667 31.823 0.056 0.000 0.981 74 V HN 0.058 nan 8.190 nan 0.000 0.480 75 V N 2.468 122.329 119.914 -0.088 0.000 3.182 75 V HA 1.062 5.201 4.120 0.032 0.000 0.308 75 V C 0.125 175.790 176.094 -0.716 0.000 1.240 75 V CA 0.062 62.106 62.300 -0.428 0.000 1.063 75 V CB 1.537 33.274 31.823 -0.145 0.000 1.076 75 V HN 0.816 nan 8.190 nan 0.000 0.446 76 G N 0.135 107.872 108.800 -1.772 0.000 3.134 76 G HA2 0.508 4.487 3.960 0.032 0.000 0.158 76 G HA3 0.508 4.487 3.960 0.032 0.000 0.158 76 G C 0.193 174.918 174.900 -0.292 0.000 1.334 76 G CA 0.186 44.766 45.100 -0.866 0.000 1.001 76 G HN 0.889 nan 8.290 nan 0.000 0.600 77 R N -1.226 119.302 120.500 0.047 0.000 1.950 77 R HA 0.414 4.773 4.340 0.032 0.000 0.197 77 R C 0.481 176.956 176.300 0.292 0.000 1.471 77 R CA 0.327 56.523 56.100 0.160 0.000 1.156 77 R CB -1.018 29.376 30.300 0.157 0.000 0.905 77 R HN 0.298 nan 8.270 nan 0.000 0.489 78 L N 2.162 123.571 121.223 0.309 0.000 2.329 78 L HA 0.516 4.875 4.340 0.032 0.000 0.279 78 L C -0.058 176.906 176.870 0.156 0.000 1.014 78 L CA -0.945 54.033 54.840 0.231 0.000 0.814 78 L CB 1.926 44.051 42.059 0.111 0.000 1.257 78 L HN 0.267 nan 8.230 nan 0.000 0.424 79 R N 1.559 121.929 120.500 -0.216 0.000 2.643 79 R HA 0.339 4.699 4.340 0.032 0.000 0.270 79 R C 0.033 176.122 176.300 -0.352 0.000 1.061 79 R CA -0.354 55.314 56.100 -0.720 0.000 1.107 79 R CB 0.565 30.352 30.300 -0.855 0.000 0.999 79 R HN 0.705 nan 8.270 nan 0.000 0.460 80 A N 3.739 126.335 122.820 -0.372 0.000 3.015 80 A HA 0.153 4.492 4.320 0.032 0.000 0.293 80 A C -0.253 177.225 177.584 -0.175 0.000 1.572 80 A CA -0.258 51.669 52.037 -0.183 0.000 1.274 80 A CB -0.511 18.416 19.000 -0.122 0.000 1.156 80 A HN 0.796 nan 8.150 nan 0.000 0.562 81 N N 0.694 119.306 118.700 -0.145 0.000 2.647 81 N HA 0.398 5.158 4.740 0.032 0.000 0.259 81 N C -1.356 174.114 175.510 -0.067 0.000 1.098 81 N CA -0.214 52.771 53.050 -0.108 0.000 0.984 81 N CB 1.744 40.147 38.487 -0.139 0.000 1.683 81 N HN 0.350 nan 8.380 nan 0.000 0.501 82 A N 1.929 124.724 122.820 -0.041 0.000 2.260 82 A HA 0.776 5.116 4.320 0.032 0.000 0.312 82 A C 0.625 178.199 177.584 -0.016 0.000 1.321 82 A CA 0.501 52.523 52.037 -0.025 0.000 0.928 82 A CB -0.022 18.967 19.000 -0.019 0.000 1.158 82 A HN 1.102 nan 8.150 nan 0.000 0.542 83 G N 1.189 109.984 108.800 -0.009 0.000 2.351 83 G HA2 0.066 4.045 3.960 0.032 0.000 0.353 83 G HA3 0.066 4.045 3.960 0.032 0.000 0.353 83 G C -0.015 174.895 174.900 0.018 0.000 1.358 83 G CA -0.289 44.813 45.100 0.002 0.000 0.995 83 G HN 0.551 nan 8.290 nan 0.000 0.611 84 Q N -0.705 119.108 119.800 0.021 0.000 2.269 84 Q HA 0.207 4.566 4.340 0.032 0.000 0.201 84 Q C 1.487 177.521 176.000 0.056 0.000 0.946 84 Q CA 1.014 56.838 55.803 0.036 0.000 0.877 84 Q CB 0.408 29.158 28.738 0.020 0.000 0.963 84 Q HN 0.816 nan 8.270 nan 0.000 0.472 85 G N 0.211 109.028 108.800 0.027 0.000 2.597 85 G HA2 0.447 4.427 3.960 0.032 0.000 0.317 85 G HA3 0.447 4.427 3.960 0.032 0.000 0.317 85 G C -1.073 173.834 174.900 0.012 0.000 1.230 85 G CA -0.527 44.562 45.100 -0.018 0.000 0.996 85 G HN 0.231 nan 8.290 nan 0.000 0.490 86 H N -1.526 117.525 119.070 -0.032 0.000 2.894 86 H HA 0.480 5.051 4.556 0.025 0.000 0.367 86 H C -3.044 172.247 175.328 -0.061 0.000 1.144 86 H CA -2.144 53.851 56.048 -0.088 0.000 1.180 86 H CB 1.423 31.081 29.762 -0.174 0.000 1.758 86 H HN 0.180 nan 8.280 nan 0.000 0.541 87 P HA 0.297 nan 4.420 nan 0.000 0.268 87 P C -0.794 176.544 177.300 0.063 0.000 1.205 87 P CA 0.121 63.233 63.100 0.019 0.000 0.771 87 P CB 0.696 32.406 31.700 0.017 0.000 0.858 88 A N 2.044 124.903 122.820 0.065 0.000 2.520 88 A HA 0.670 5.009 4.320 0.032 0.000 0.298 88 A C -0.755 176.875 177.584 0.076 0.000 1.051 88 A CA -0.397 51.687 52.037 0.079 0.000 0.690 88 A CB 1.119 20.172 19.000 0.090 0.000 1.281 88 A HN 0.384 nan 8.150 nan 0.000 0.402 89 T N 1.980 116.562 114.554 0.046 0.000 2.797 89 T HA 0.597 4.967 4.350 0.032 0.000 0.279 89 T C -0.680 173.944 174.700 -0.126 0.000 0.991 89 T CA -0.166 61.911 62.100 -0.039 0.000 0.979 89 T CB 0.963 69.854 68.868 0.039 0.000 0.943 89 T HN 0.647 nan 8.240 nan 0.000 0.444 90 L N 2.654 123.750 121.223 -0.211 0.000 2.362 90 L HA 0.645 5.005 4.340 0.032 0.000 0.275 90 L C -0.599 176.107 176.870 -0.273 0.000 0.998 90 L CA -0.490 54.210 54.840 -0.232 0.000 0.820 90 L CB 1.455 43.386 42.059 -0.214 0.000 1.270 90 L HN 0.486 nan 8.230 nan 0.000 0.415 91 E N 4.192 124.244 120.200 -0.246 0.000 2.210 91 E HA 0.519 4.889 4.350 0.032 0.000 0.266 91 E C -1.936 174.525 176.600 -0.231 0.000 0.883 91 E CA -0.565 55.705 56.400 -0.216 0.000 0.761 91 E CB 2.353 31.966 29.700 -0.146 0.000 1.156 91 E HN 0.457 nan 8.360 nan 0.000 0.412 92 V N 2.433 122.217 119.914 -0.217 0.000 2.656 92 V HA 0.548 4.687 4.120 0.032 0.000 0.307 92 V C -0.470 175.576 176.094 -0.080 0.000 1.051 92 V CA -0.600 61.592 62.300 -0.181 0.000 0.893 92 V CB 2.089 33.754 31.823 -0.264 0.000 0.999 92 V HN 0.662 nan 8.190 nan 0.000 0.426 93 S N 2.531 118.217 115.700 -0.024 0.000 2.537 93 S HA 0.519 5.008 4.470 0.032 0.000 0.270 93 S C -1.253 173.387 174.600 0.067 0.000 1.142 93 S CA -0.799 57.427 58.200 0.044 0.000 0.870 93 S CB 2.180 65.417 63.200 0.062 0.000 1.112 93 S HN 0.785 nan 8.310 nan 0.000 0.466 94 E N 1.814 122.088 120.200 0.124 0.000 2.129 94 E HA 0.419 4.789 4.350 0.032 0.000 0.268 94 E C -1.007 175.795 176.600 0.336 0.000 0.900 94 E CA -0.635 55.864 56.400 0.165 0.000 0.755 94 E CB 1.081 30.817 29.700 0.060 0.000 1.117 94 E HN 0.268 nan 8.360 nan 0.000 0.410 95 I N 2.982 123.697 120.570 0.242 0.000 2.339 95 I HA 0.289 4.479 4.170 0.032 0.000 0.290 95 I C 0.919 177.087 176.117 0.085 0.000 0.994 95 I CA -0.165 61.222 61.300 0.144 0.000 1.191 95 I CB 0.807 38.825 38.000 0.029 0.000 1.343 95 I HN 0.624 nan 8.210 nan 0.000 0.458 96 G N 6.245 114.936 108.800 -0.182 0.000 3.182 96 G HA2 0.277 4.256 3.960 0.032 0.000 0.167 96 G HA3 0.277 4.256 3.960 0.032 0.000 0.167 96 G C -0.103 174.614 174.900 -0.304 0.000 1.537 96 G CA -0.064 44.825 45.100 -0.352 0.000 1.046 96 G HN 0.461 nan 8.290 nan 0.000 0.580 97 Q N -0.477 119.110 119.800 -0.355 0.000 2.214 97 Q HA 0.414 4.773 4.340 0.032 0.000 0.251 97 Q C -1.083 174.775 176.000 -0.237 0.000 0.936 97 Q CA -0.621 55.067 55.803 -0.192 0.000 0.894 97 Q CB 1.652 30.334 28.738 -0.094 0.000 1.252 97 Q HN 0.326 nan 8.270 nan 0.000 0.448 98 F N 1.139 121.054 119.950 -0.058 0.000 2.529 98 F HA 0.109 4.655 4.527 0.031 0.000 0.365 98 F C 0.477 176.255 175.800 -0.036 0.000 1.102 98 F CA 0.091 58.069 58.000 -0.037 0.000 1.271 98 F CB 0.374 39.375 39.000 0.002 0.000 1.120 98 F HN 0.195 nan 8.300 nan 0.000 0.579 99 L N 6.577 127.867 121.223 0.112 0.000 2.295 99 L HA 0.385 4.744 4.340 0.032 0.000 0.281 99 L C -2.271 174.619 176.870 0.032 0.000 1.018 99 L CA -2.109 52.755 54.840 0.040 0.000 0.841 99 L CB 1.117 43.157 42.059 -0.033 0.000 1.218 99 L HN 0.351 nan 8.230 nan 0.000 0.424 100 P HA 0.216 nan 4.420 nan 0.000 0.276 100 P C -0.653 176.562 177.300 -0.142 0.000 1.244 100 P CA -0.281 62.745 63.100 -0.123 0.000 0.801 100 P CB 2.034 33.632 31.700 -0.170 0.000 1.006 101 S N 0.430 115.994 115.700 -0.227 0.000 2.570 101 S HA 0.318 4.807 4.470 0.032 0.000 0.270 101 S C 0.431 174.901 174.600 -0.217 0.000 1.149 101 S CA -0.687 57.412 58.200 -0.167 0.000 0.837 101 S CB 0.582 63.715 63.200 -0.113 0.000 1.124 101 S HN 0.525 nan 8.310 nan 0.000 0.465 102 N N 1.291 119.912 118.700 -0.132 0.000 2.322 102 N HA 0.104 4.864 4.740 0.032 0.000 0.194 102 N C -0.122 175.269 175.510 -0.199 0.000 1.126 102 N CA -0.070 52.912 53.050 -0.112 0.000 0.845 102 N CB 0.367 38.919 38.487 0.109 0.000 0.976 102 N HN 0.237 nan 8.380 nan 0.000 0.475 103 S N 1.184 116.782 115.700 -0.169 0.000 2.498 103 S HA 0.406 4.895 4.470 0.032 0.000 0.317 103 S C -1.816 172.679 174.600 -0.175 0.000 1.090 103 S CA -1.601 56.489 58.200 -0.184 0.000 1.089 103 S CB 1.470 64.601 63.200 -0.114 0.000 0.997 103 S HN -0.034 nan 8.310 nan 0.000 0.470 104 P HA -0.024 nan 4.420 nan 0.000 0.221 104 P C 1.053 178.284 177.300 -0.115 0.000 1.150 104 P CA 0.473 63.473 63.100 -0.167 0.000 0.800 104 P CB 0.150 31.743 31.700 -0.177 0.000 0.787 105 L N -0.107 121.054 121.223 -0.102 0.000 2.591 105 L HA 0.088 4.447 4.340 0.032 0.000 0.228 105 L C 1.748 178.585 176.870 -0.055 0.000 1.133 105 L CA 1.200 55.997 54.840 -0.071 0.000 0.880 105 L CB -0.794 41.226 42.059 -0.065 0.000 1.033 105 L HN -0.008 nan 8.230 nan 0.000 0.450 106 E N -0.351 119.811 120.200 -0.064 0.000 2.476 106 E HA 0.158 4.527 4.350 0.032 0.000 0.199 106 E C 0.725 177.300 176.600 -0.041 0.000 1.021 106 E CA -0.209 56.163 56.400 -0.047 0.000 0.907 106 E CB 0.606 30.276 29.700 -0.050 0.000 0.974 106 E HN 0.340 nan 8.360 nan 0.000 0.489 107 L N 1.410 122.602 121.223 -0.052 0.000 2.578 107 L HA -0.027 4.332 4.340 0.032 0.000 0.279 107 L C 0.655 177.537 176.870 0.020 0.000 1.227 107 L CA 0.601 55.424 54.840 -0.029 0.000 0.900 107 L CB 0.126 42.158 42.059 -0.046 0.000 1.144 107 L HN -0.090 nan 8.230 nan 0.000 0.496 108 S N 2.277 118.007 115.700 0.050 0.000 2.607 108 S HA 0.689 5.178 4.470 0.032 0.000 0.273 108 S C -1.424 173.187 174.600 0.018 0.000 1.148 108 S CA -0.562 57.661 58.200 0.039 0.000 0.833 108 S CB 2.171 65.373 63.200 0.003 0.000 1.130 108 S HN 0.313 nan 8.310 nan 0.000 0.470 109 V N 3.026 122.895 119.914 -0.075 0.000 2.638 109 V HA 0.514 4.653 4.120 0.032 0.000 0.306 109 V C -0.934 175.047 176.094 -0.189 0.000 1.052 109 V CA -0.512 61.594 62.300 -0.323 0.000 0.885 109 V CB 1.819 33.211 31.823 -0.717 0.000 0.999 109 V HN 0.990 nan 8.190 nan 0.000 0.424 110 Q N 5.495 125.066 119.800 -0.382 0.000 2.311 110 Q HA 0.402 4.762 4.340 0.032 0.000 0.272 110 Q C -1.285 174.546 176.000 -0.281 0.000 1.012 110 Q CA 0.306 55.770 55.803 -0.566 0.000 0.891 110 Q CB 0.908 28.841 28.738 -1.341 0.000 1.201 110 Q HN 0.780 nan 8.270 nan 0.000 0.391 111 Y N -1.183 119.115 120.300 -0.004 0.000 2.592 111 Y HA 0.651 5.222 4.550 0.035 0.000 0.334 111 Y C -1.498 174.657 175.900 0.426 0.000 1.136 111 Y CA -1.380 56.859 58.100 0.233 0.000 1.042 111 Y CB 1.411 39.907 38.460 0.060 0.000 1.325 111 Y HN 0.414 nan 8.280 nan 0.000 0.457 112 R N 1.893 122.692 120.500 0.498 0.000 2.561 112 R HA 0.759 5.118 4.340 0.032 0.000 0.297 112 R C -1.418 175.135 176.300 0.422 0.000 0.969 112 R CA -1.089 55.270 56.100 0.432 0.000 0.879 112 R CB 2.215 32.701 30.300 0.309 0.000 1.178 112 R HN 0.791 nan 8.270 nan 0.000 0.445 113 S N 1.775 117.737 115.700 0.437 0.000 2.566 113 S HA 0.474 4.963 4.470 0.032 0.000 0.273 113 S C -1.383 173.316 174.600 0.165 0.000 1.157 113 S CA -0.609 57.734 58.200 0.238 0.000 0.938 113 S CB 1.587 64.897 63.200 0.184 0.000 1.087 113 S HN 0.239 nan 8.310 nan 0.000 0.474 114 V N 5.785 125.714 119.914 0.025 0.000 2.495 114 V HA 0.560 4.699 4.120 0.032 0.000 0.298 114 V C -0.223 175.788 176.094 -0.139 0.000 1.031 114 V CA -0.550 61.710 62.300 -0.067 0.000 0.871 114 V CB 1.791 33.502 31.823 -0.185 0.000 0.988 114 V HN 0.921 nan 8.190 nan 0.000 0.432 115 M N 4.423 123.925 119.600 -0.164 0.000 2.268 115 M HA 0.575 5.075 4.480 0.032 0.000 0.344 115 M C -1.132 174.898 176.300 -0.450 0.000 1.106 115 M CA -0.622 54.463 55.300 -0.358 0.000 1.010 115 M CB 1.958 34.314 32.600 -0.407 0.000 1.649 115 M HN 0.389 nan 8.290 nan 0.000 0.443 116 V N 4.348 123.954 119.914 -0.514 0.000 2.448 116 V HA 0.515 4.654 4.120 0.032 0.000 0.295 116 V C -1.008 174.783 176.094 -0.506 0.000 1.025 116 V CA -0.548 61.572 62.300 -0.300 0.000 0.859 116 V CB 1.565 33.328 31.823 -0.100 0.000 0.988 116 V HN 0.583 nan 8.190 nan 0.000 0.431 117 F N 2.843 122.836 119.950 0.072 0.000 2.458 117 F HA 0.912 5.448 4.527 0.015 0.000 0.336 117 F C 0.761 176.572 175.800 0.017 0.000 1.114 117 F CA -0.255 57.766 58.000 0.034 0.000 0.987 117 F CB 2.112 41.129 39.000 0.028 0.000 1.130 117 F HN 0.699 nan 8.300 nan 0.000 0.458 118 G N 0.616 109.517 108.800 0.168 0.000 2.578 118 G HA2 0.532 4.511 3.960 0.032 0.000 0.302 118 G HA3 0.532 4.511 3.960 0.032 0.000 0.302 118 G C -1.686 173.238 174.900 0.041 0.000 1.243 118 G CA -0.749 44.401 45.100 0.083 0.000 0.843 118 G HN 0.420 nan 8.290 nan 0.000 0.486 119 T N 0.704 115.256 114.554 -0.002 0.000 2.809 119 T HA 0.702 5.072 4.350 0.032 0.000 0.284 119 T C -0.004 174.628 174.700 -0.112 0.000 0.992 119 T CA 0.231 62.293 62.100 -0.063 0.000 0.957 119 T CB 1.347 70.184 68.868 -0.053 0.000 0.942 119 T HN 1.105 nan 8.240 nan 0.000 0.439 120 A N 3.884 126.540 122.820 -0.273 0.000 2.306 120 A HA 0.847 5.186 4.320 0.032 0.000 0.314 120 A C 0.159 177.531 177.584 -0.354 0.000 1.164 120 A CA -0.892 50.962 52.037 -0.304 0.000 0.822 120 A CB 0.666 19.464 19.000 -0.337 0.000 1.130 120 A HN 0.910 nan 8.150 nan 0.000 0.496 121 R N 1.353 121.813 120.500 -0.067 0.000 2.673 121 R HA 0.670 5.029 4.340 0.032 0.000 0.281 121 R C -1.509 174.851 176.300 0.100 0.000 0.991 121 R CA -0.660 55.457 56.100 0.028 0.000 0.896 121 R CB 1.491 31.782 30.300 -0.016 0.000 1.201 121 R HN 0.483 nan 8.270 nan 0.000 0.457 122 V N 4.585 124.541 119.914 0.069 0.000 2.637 122 V HA 0.232 4.372 4.120 0.032 0.000 0.296 122 V C -0.028 175.980 176.094 -0.143 0.000 1.046 122 V CA -0.157 62.017 62.300 -0.210 0.000 1.066 122 V CB 0.692 32.383 31.823 -0.221 0.000 0.968 122 V HN 0.629 nan 8.190 nan 0.000 0.483 123 L N 6.033 127.141 121.223 -0.191 0.000 2.375 123 L HA 0.839 5.198 4.340 0.032 0.000 0.268 123 L C 0.189 176.998 176.870 -0.101 0.000 1.058 123 L CA -0.376 54.396 54.840 -0.113 0.000 0.803 123 L CB 1.624 43.622 42.059 -0.102 0.000 1.212 123 L HN 0.755 nan 8.230 nan 0.000 0.451 124 A N 0.467 123.248 122.820 -0.064 0.000 2.469 124 A HA 0.828 5.167 4.320 0.032 0.000 0.299 124 A C 0.193 177.754 177.584 -0.037 0.000 1.098 124 A CA 0.073 52.080 52.037 -0.050 0.000 0.737 124 A CB 1.232 20.210 19.000 -0.038 0.000 1.312 124 A HN 0.950 nan 8.150 nan 0.000 0.414 125 G N 0.503 109.285 108.800 -0.031 0.000 2.614 125 G HA2 -0.284 3.695 3.960 0.032 0.000 0.303 125 G HA3 -0.284 3.695 3.960 0.032 0.000 0.303 125 G C 0.699 175.585 174.900 -0.022 0.000 1.270 125 G CA 0.676 45.763 45.100 -0.023 0.000 0.988 125 G HN 0.848 nan 8.290 nan 0.000 0.551 126 E N 0.796 120.985 120.200 -0.018 0.000 2.265 126 E HA -0.074 4.295 4.350 0.032 0.000 0.196 126 E C 2.081 178.670 176.600 -0.018 0.000 0.996 126 E CA 1.417 57.807 56.400 -0.016 0.000 0.832 126 E CB -0.240 29.452 29.700 -0.014 0.000 0.756 126 E HN 0.526 nan 8.360 nan 0.000 0.491 127 D N 0.850 121.237 120.400 -0.022 0.000 2.097 127 D HA -0.092 4.568 4.640 0.032 0.000 0.197 127 D C 1.913 178.195 176.300 -0.030 0.000 0.984 127 D CA 1.494 55.479 54.000 -0.025 0.000 0.826 127 D CB -0.259 40.524 40.800 -0.029 0.000 0.973 127 D HN 0.145 nan 8.370 nan 0.000 0.460 128 A N 0.867 123.664 122.820 -0.038 0.000 1.877 128 A HA -0.200 4.139 4.320 0.032 0.000 0.216 128 A C 2.184 179.751 177.584 -0.027 0.000 1.186 128 A CA 1.813 53.823 52.037 -0.045 0.000 0.620 128 A CB -0.566 18.399 19.000 -0.057 0.000 0.822 128 A HN 0.153 nan 8.150 nan 0.000 0.443 129 R N -0.342 120.146 120.500 -0.021 0.000 2.091 129 R HA -0.126 4.233 4.340 0.032 0.000 0.238 129 R C 2.241 178.536 176.300 -0.008 0.000 1.136 129 R CA 1.612 57.704 56.100 -0.013 0.000 0.959 129 R CB -0.421 29.871 30.300 -0.013 0.000 0.856 129 R HN 0.432 nan 8.270 nan 0.000 0.437 130 A N 0.532 123.346 122.820 -0.010 0.000 1.898 130 A HA -0.040 4.299 4.320 0.032 0.000 0.216 130 A C 2.344 179.927 177.584 -0.001 0.000 1.181 130 A CA 1.509 53.542 52.037 -0.006 0.000 0.620 130 A CB -0.706 18.288 19.000 -0.009 0.000 0.819 130 A HN 0.549 nan 8.150 nan 0.000 0.442 131 A N -0.262 122.556 122.820 -0.004 0.000 1.898 131 A HA -0.016 4.323 4.320 0.032 0.000 0.216 131 A C 2.159 179.755 177.584 0.019 0.000 1.181 131 A CA 1.444 53.484 52.037 0.005 0.000 0.620 131 A CB -0.602 18.393 19.000 -0.008 0.000 0.819 131 A HN 0.453 nan 8.150 nan 0.000 0.442 132 L N -0.640 120.592 121.223 0.014 0.000 2.083 132 L HA -0.160 4.199 4.340 0.032 0.000 0.209 132 L C 2.789 179.678 176.870 0.031 0.000 1.083 132 L CA 1.705 56.562 54.840 0.029 0.000 0.752 132 L CB -0.706 41.364 42.059 0.019 0.000 0.899 132 L HN 0.367 nan 8.230 nan 0.000 0.433 133 T N -1.441 113.124 114.554 0.018 0.000 2.708 133 T HA -0.180 4.189 4.350 0.032 0.000 0.266 133 T C 1.891 176.606 174.700 0.024 0.000 1.037 133 T CA 1.909 64.019 62.100 0.017 0.000 1.146 133 T CB -0.294 68.578 68.868 0.006 0.000 0.865 133 T HN 0.318 nan 8.240 nan 0.000 0.435 134 T N 2.521 117.087 114.554 0.019 0.000 2.684 134 T HA -0.077 4.292 4.350 0.032 0.000 0.267 134 T C 1.900 176.615 174.700 0.026 0.000 1.036 134 T CA 1.038 63.148 62.100 0.017 0.000 1.148 134 T CB -0.520 68.354 68.868 0.011 0.000 0.863 134 T HN 0.119 nan 8.240 nan 0.000 0.436 135 L N 1.323 122.571 121.223 0.041 0.000 1.970 135 L HA -0.096 4.264 4.340 0.032 0.000 0.212 135 L C 2.504 179.420 176.870 0.077 0.000 1.071 135 L CA 1.937 56.810 54.840 0.054 0.000 0.751 135 L CB -1.096 41.014 42.059 0.085 0.000 0.889 135 L HN 0.114 nan 8.230 nan 0.000 0.432 136 S N -0.434 115.328 115.700 0.103 0.000 2.370 136 S HA -0.205 4.284 4.470 0.032 0.000 0.226 136 S C 1.757 176.478 174.600 0.201 0.000 1.033 136 S CA 1.660 59.965 58.200 0.175 0.000 1.011 136 S CB -0.441 62.814 63.200 0.092 0.000 0.852 136 S HN 0.572 nan 8.310 nan 0.000 0.457 137 E N 0.334 120.595 120.200 0.102 0.000 2.274 137 E HA -0.085 4.284 4.350 0.032 0.000 0.194 137 E C 2.202 178.837 176.600 0.060 0.000 0.996 137 E CA 0.500 56.949 56.400 0.082 0.000 0.840 137 E CB -0.007 29.716 29.700 0.039 0.000 0.772 137 E HN 0.199 nan 8.360 nan 0.000 0.491 138 R N 0.984 121.501 120.500 0.028 0.000 2.062 138 R HA -0.093 4.267 4.340 0.032 0.000 0.226 138 R C 2.217 178.475 176.300 -0.070 0.000 1.125 138 R CA 1.384 57.466 56.100 -0.031 0.000 0.966 138 R CB -0.322 29.940 30.300 -0.063 0.000 0.861 138 R HN 0.187 nan 8.270 nan 0.000 0.433 139 V N -2.132 117.738 119.914 -0.074 0.000 3.406 139 V HA 0.306 4.445 4.120 0.032 0.000 0.263 139 V C 0.058 175.875 176.094 -0.462 0.000 1.172 139 V CA 0.499 62.656 62.300 -0.240 0.000 1.140 139 V CB -0.398 31.274 31.823 -0.250 0.000 0.784 139 V HN 0.039 nan 8.190 nan 0.000 0.467 140 F N 2.432 122.367 119.950 -0.026 0.000 2.371 140 F HA 0.599 5.145 4.527 0.032 0.000 0.343 140 F C -2.528 173.261 175.800 -0.019 0.000 1.150 140 F CA -2.819 55.170 58.000 -0.017 0.000 1.220 140 F CB 0.727 39.721 39.000 -0.010 0.000 1.475 140 F HN 0.057 nan 8.300 nan 0.000 0.521 141 P HA 0.160 nan 4.420 nan 0.000 0.263 141 P C 0.973 178.308 177.300 0.059 0.000 1.195 141 P CA 1.036 64.160 63.100 0.040 0.000 0.762 141 P CB 0.825 32.525 31.700 -0.001 0.000 0.799 142 G N 2.332 111.160 108.800 0.047 0.000 2.234 142 G HA2 -0.250 3.729 3.960 0.032 0.000 0.235 142 G HA3 -0.250 3.729 3.960 0.032 0.000 0.235 142 G C -0.081 174.843 174.900 0.040 0.000 0.997 142 G CA -0.084 45.038 45.100 0.037 0.000 0.623 142 G HN 0.615 nan 8.290 nan 0.000 0.514 143 L N 1.050 122.313 121.223 0.065 0.000 2.397 143 L HA 0.691 5.050 4.340 0.032 0.000 0.271 143 L C -0.426 176.457 176.870 0.022 0.000 1.148 143 L CA -0.385 54.478 54.840 0.038 0.000 0.825 143 L CB 0.574 42.661 42.059 0.045 0.000 1.117 143 L HN -0.063 nan 8.230 nan 0.000 0.456 144 K N 4.822 125.221 120.400 -0.000 0.000 2.502 144 K HA 0.335 4.674 4.320 0.032 0.000 0.254 144 K C -1.131 175.461 176.600 -0.014 0.000 0.947 144 K CA -0.611 55.675 56.287 -0.003 0.000 0.834 144 K CB 1.954 34.453 32.500 -0.002 0.000 1.112 144 K HN 0.415 nan 8.250 nan 0.000 0.427 145 V N 1.820 121.727 119.914 -0.013 0.000 2.529 145 V HA 0.205 4.344 4.120 0.032 0.000 0.292 145 V C 1.480 177.564 176.094 -0.016 0.000 1.028 145 V CA 1.496 63.785 62.300 -0.019 0.000 1.074 145 V CB 0.451 32.266 31.823 -0.013 0.000 0.958 145 V HN 1.073 nan 8.190 nan 0.000 0.481 146 G N 3.534 112.322 108.800 -0.020 0.000 2.213 146 G HA2 -0.227 3.752 3.960 0.032 0.000 0.236 146 G HA3 -0.227 3.752 3.960 0.032 0.000 0.236 146 G C 0.623 175.514 174.900 -0.016 0.000 0.991 146 G CA 0.548 45.638 45.100 -0.016 0.000 0.629 146 G HN 0.682 nan 8.290 nan 0.000 0.517 147 E N -1.011 119.179 120.200 -0.017 0.000 2.870 147 E HA 0.123 4.493 4.350 0.032 0.000 0.185 147 E C 2.381 178.969 176.600 -0.020 0.000 1.084 147 E CA 0.686 57.077 56.400 -0.016 0.000 1.246 147 E CB -0.180 29.513 29.700 -0.012 0.000 1.382 147 E HN 0.201 nan 8.360 nan 0.000 0.492 148 T N 0.711 115.251 114.554 -0.024 0.000 2.720 148 T HA -0.107 4.263 4.350 0.032 0.000 0.268 148 T C 1.124 175.796 174.700 -0.045 0.000 1.037 148 T CA 1.650 63.730 62.100 -0.033 0.000 1.144 148 T CB -0.350 68.495 68.868 -0.038 0.000 0.864 148 T HN 0.397 nan 8.240 nan 0.000 0.444 149 T N 0.504 115.029 114.554 -0.048 0.000 2.932 149 T HA 0.581 4.950 4.350 0.032 0.000 0.289 149 T C -0.192 174.486 174.700 -0.037 0.000 1.039 149 T CA -1.397 60.671 62.100 -0.053 0.000 1.024 149 T CB 1.784 70.610 68.868 -0.069 0.000 1.090 149 T HN 0.444 nan 8.240 nan 0.000 0.496 150 R N 0.841 121.321 120.500 -0.033 0.000 2.811 150 R HA 0.383 4.742 4.340 0.032 0.000 0.265 150 R C -2.512 173.774 176.300 -0.024 0.000 1.026 150 R CA -1.077 55.008 56.100 -0.025 0.000 1.142 150 R CB -1.211 29.076 30.300 -0.022 0.000 1.027 150 R HN 0.340 nan 8.270 nan 0.000 0.465 151 P HA 0.032 nan 4.420 nan 0.000 0.270 151 P C -0.382 176.909 177.300 -0.015 0.000 1.223 151 P CA -0.163 62.927 63.100 -0.016 0.000 0.785 151 P CB 0.391 32.084 31.700 -0.013 0.000 0.923 152 I N 1.089 121.651 120.570 -0.013 0.000 2.494 152 I HA 0.012 4.201 4.170 0.032 0.000 0.289 152 I C 1.212 177.323 176.117 -0.010 0.000 1.106 152 I CA 0.230 61.523 61.300 -0.011 0.000 1.369 152 I CB -0.105 37.889 38.000 -0.009 0.000 1.410 152 I HN 0.375 nan 8.210 nan 0.000 0.523 153 S N 5.095 120.789 115.700 -0.010 0.000 2.681 153 S HA 0.264 4.753 4.470 0.032 0.000 0.270 153 S C 0.975 175.570 174.600 -0.008 0.000 1.209 153 S CA -0.744 57.450 58.200 -0.009 0.000 0.988 153 S CB 1.485 64.680 63.200 -0.008 0.000 1.006 153 S HN 0.538 nan 8.310 nan 0.000 0.558 154 E N 0.687 120.882 120.200 -0.008 0.000 2.150 154 E HA -0.144 4.225 4.350 0.032 0.000 0.193 154 E C 1.464 178.061 176.600 -0.006 0.000 0.985 154 E CA 1.369 57.764 56.400 -0.008 0.000 0.814 154 E CB -0.548 29.148 29.700 -0.007 0.000 0.752 154 E HN 0.894 nan 8.360 nan 0.000 0.466 155 D N 0.975 121.372 120.400 -0.005 0.000 2.117 155 D HA -0.158 4.501 4.640 0.032 0.000 0.197 155 D C 1.369 177.668 176.300 -0.002 0.000 0.987 155 D CA 1.228 55.226 54.000 -0.003 0.000 0.829 155 D CB 0.134 40.932 40.800 -0.002 0.000 0.961 155 D HN -0.037 nan 8.370 nan 0.000 0.460 156 D N -0.117 120.281 120.400 -0.004 0.000 2.104 156 D HA -0.134 4.525 4.640 0.032 0.000 0.194 156 D C 2.253 178.551 176.300 -0.003 0.000 0.994 156 D CA 0.655 54.654 54.000 -0.002 0.000 0.830 156 D CB -0.300 40.498 40.800 -0.004 0.000 0.959 156 D HN 0.338 nan 8.370 nan 0.000 0.452 157 L N 0.398 121.616 121.223 -0.008 0.000 2.131 157 L HA -0.128 4.231 4.340 0.032 0.000 0.210 157 L C 2.264 179.125 176.870 -0.014 0.000 1.092 157 L CA 1.042 55.873 54.840 -0.014 0.000 0.759 157 L CB -0.244 41.804 42.059 -0.018 0.000 0.903 157 L HN -0.028 nan 8.230 nan 0.000 0.435 158 K N -0.150 120.245 120.400 -0.008 0.000 2.288 158 K HA -0.055 4.284 4.320 0.032 0.000 0.201 158 K C 1.863 178.463 176.600 0.001 0.000 1.048 158 K CA 0.734 57.018 56.287 -0.005 0.000 0.956 158 K CB 0.090 32.589 32.500 -0.002 0.000 0.746 158 K HN 0.280 nan 8.250 nan 0.000 0.461 159 R N 0.065 120.567 120.500 0.004 0.000 2.334 159 R HA 0.092 4.451 4.340 0.032 0.000 0.216 159 R C -0.141 176.170 176.300 0.018 0.000 0.905 159 R CA 0.363 56.471 56.100 0.012 0.000 1.064 159 R CB 0.874 31.182 30.300 0.013 0.000 1.046 159 R HN -0.039 nan 8.270 nan 0.000 0.508 160 T N -0.001 114.558 114.554 0.008 0.000 2.861 160 T HA 0.297 4.667 4.350 0.032 0.000 0.287 160 T C -0.498 174.191 174.700 -0.019 0.000 1.003 160 T CA -0.533 61.574 62.100 0.012 0.000 0.977 160 T CB 2.416 71.290 68.868 0.011 0.000 0.996 160 T HN -0.191 nan 8.240 nan 0.000 0.448 161 S N 2.243 117.939 115.700 -0.008 0.000 2.420 161 S HA 0.531 5.020 4.470 0.032 0.000 0.313 161 S C -0.150 174.334 174.600 -0.194 0.000 1.079 161 S CA -0.709 57.414 58.200 -0.129 0.000 1.104 161 S CB 0.535 63.724 63.200 -0.018 0.000 0.969 161 S HN 0.522 nan 8.310 nan 0.000 0.471 162 V N 4.720 124.433 119.914 -0.335 0.000 2.448 162 V HA 0.487 4.626 4.120 0.032 0.000 0.295 162 V C -1.104 174.718 176.094 -0.455 0.000 1.025 162 V CA -0.754 61.399 62.300 -0.245 0.000 0.859 162 V CB 0.557 32.310 31.823 -0.118 0.000 0.988 162 V HN 0.781 nan 8.190 nan 0.000 0.431 163 Y N 1.663 121.811 120.300 -0.253 0.000 2.487 163 Y HA 0.634 5.210 4.550 0.043 0.000 0.337 163 Y C 0.556 176.218 175.900 -0.396 0.000 1.076 163 Y CA -0.643 57.233 58.100 -0.374 0.000 1.115 163 Y CB 2.187 40.266 38.460 -0.634 0.000 1.235 163 Y HN 0.560 nan 8.280 nan 0.000 0.468 164 S N 3.284 118.937 115.700 -0.077 0.000 2.530 164 S HA 0.439 4.929 4.470 0.032 0.000 0.322 164 S C -1.294 173.293 174.600 -0.023 0.000 1.085 164 S CA -0.718 57.453 58.200 -0.047 0.000 1.096 164 S CB 0.250 63.439 63.200 -0.018 0.000 0.988 164 S HN 0.703 nan 8.310 nan 0.000 0.466 165 L N 5.316 126.558 121.223 0.031 0.000 2.270 165 L HA 0.475 4.834 4.340 0.032 0.000 0.286 165 L C -0.259 176.657 176.870 0.077 0.000 1.059 165 L CA -0.247 54.641 54.840 0.080 0.000 0.839 165 L CB 0.856 43.040 42.059 0.209 0.000 1.221 165 L HN 0.644 nan 8.230 nan 0.000 0.431 166 S N 5.947 121.669 115.700 0.036 0.000 2.481 166 S HA 0.379 4.868 4.470 0.032 0.000 0.276 166 S C 0.108 174.726 174.600 0.030 0.000 1.247 166 S CA -0.406 57.813 58.200 0.032 0.000 1.053 166 S CB 0.460 63.664 63.200 0.006 0.000 0.925 166 S HN 0.449 nan 8.310 nan 0.000 0.491 167 I N 3.351 123.939 120.570 0.030 0.000 2.471 167 I HA 0.098 4.287 4.170 0.032 0.000 0.286 167 I C 0.615 176.708 176.117 -0.041 0.000 1.079 167 I CA -0.184 61.115 61.300 -0.001 0.000 1.398 167 I CB 0.687 38.664 38.000 -0.039 0.000 1.403 167 I HN 0.572 nan 8.210 nan 0.000 0.530 168 D N 5.365 125.760 120.400 -0.009 0.000 2.414 168 D HA 0.172 4.831 4.640 0.032 0.000 0.237 168 D C 0.458 176.728 176.300 -0.050 0.000 0.975 168 D CA 0.925 54.915 54.000 -0.017 0.000 0.917 168 D CB 0.433 41.250 40.800 0.029 0.000 1.061 168 D HN 0.483 nan 8.370 nan 0.000 0.480 169 R N -0.917 119.602 120.500 0.033 0.000 2.734 169 R HA 0.502 4.861 4.340 0.032 0.000 0.271 169 R C -1.448 175.015 176.300 0.271 0.000 1.021 169 R CA -0.992 55.154 56.100 0.076 0.000 0.893 169 R CB 2.074 32.484 30.300 0.183 0.000 1.244 169 R HN 0.045 nan 8.270 nan 0.000 0.464 170 W N -0.858 120.529 121.300 0.145 0.000 3.074 170 W HA 0.774 5.450 4.660 0.027 0.000 0.332 170 W C -1.482 175.102 176.519 0.108 0.000 1.253 170 W CA -1.333 56.055 57.345 0.072 0.000 1.180 170 W CB 0.861 30.305 29.460 -0.027 0.000 1.445 170 W HN 0.453 nan 8.180 nan 0.000 0.573 171 S N -0.234 115.637 115.700 0.285 0.000 2.570 171 S HA 0.893 5.383 4.470 0.032 0.000 0.286 171 S C -0.731 173.876 174.600 0.012 0.000 1.099 171 S CA -0.133 58.166 58.200 0.165 0.000 0.913 171 S CB 1.413 64.734 63.200 0.203 0.000 1.085 171 S HN 1.336 nan 8.310 nan 0.000 0.480 172 G N 1.811 110.617 108.800 0.009 0.000 2.706 172 G HA2 0.633 4.612 3.960 0.032 0.000 0.297 172 G HA3 0.633 4.612 3.960 0.032 0.000 0.297 172 G C -1.988 172.869 174.900 -0.072 0.000 1.403 172 G CA -0.528 44.587 45.100 0.025 0.000 0.954 172 G HN 0.636 nan 8.290 nan 0.000 0.500 173 K N 0.293 120.680 120.400 -0.021 0.000 2.501 173 K HA 0.528 4.868 4.320 0.032 0.000 0.252 173 K C -1.381 175.160 176.600 -0.099 0.000 0.934 173 K CA -0.669 55.589 56.287 -0.050 0.000 0.797 173 K CB 2.728 35.339 32.500 0.186 0.000 1.270 173 K HN 0.551 nan 8.250 nan 0.000 0.431 174 E N 2.753 122.768 120.200 -0.307 0.000 2.272 174 E HA 0.291 4.660 4.350 0.032 0.000 0.269 174 E C -1.675 174.691 176.600 -0.390 0.000 0.877 174 E CA -0.750 55.461 56.400 -0.315 0.000 0.755 174 E CB 1.302 30.837 29.700 -0.274 0.000 1.192 174 E HN 0.417 nan 8.360 nan 0.000 0.422 175 N N 5.111 123.429 118.700 -0.635 0.000 2.607 175 N HA 0.123 4.883 4.740 0.032 0.000 0.271 175 N C -1.913 173.463 175.510 -0.224 0.000 1.142 175 N CA -0.386 52.430 53.050 -0.390 0.000 0.810 175 N CB 0.650 38.913 38.487 -0.373 0.000 1.306 175 N HN 0.651 nan 8.380 nan 0.000 0.536 176 W N 4.151 125.316 121.300 -0.226 0.000 1.602 176 W HA 0.524 5.202 4.660 0.030 0.000 0.294 176 W C -0.515 175.957 176.519 -0.078 0.000 0.838 176 W CA -0.581 56.685 57.345 -0.131 0.000 2.320 176 W CB 0.496 29.907 29.460 -0.082 0.000 2.318 176 W HN 0.498 nan 8.180 nan 0.000 0.467 177 A N 0.921 123.721 122.820 -0.034 0.000 2.425 177 A HA 0.021 4.361 4.320 0.032 0.000 0.242 177 A C 1.234 178.780 177.584 -0.063 0.000 1.077 177 A CA 0.313 52.334 52.037 -0.025 0.000 0.781 177 A CB 0.609 19.584 19.000 -0.042 0.000 1.020 177 A HN 0.607 nan 8.150 nan 0.000 0.494 178 E N -0.336 119.861 120.200 -0.006 0.000 2.216 178 E HA -0.062 4.307 4.350 0.032 0.000 0.192 178 E C 0.512 177.099 176.600 -0.021 0.000 0.988 178 E CA 0.790 57.187 56.400 -0.004 0.000 0.834 178 E CB 0.110 29.828 29.700 0.030 0.000 0.772 178 E HN 0.665 nan 8.360 nan 0.000 0.479 179 Q N -0.420 119.367 119.800 -0.021 0.000 2.353 179 Q HA 0.475 4.834 4.340 0.032 0.000 0.275 179 Q C -1.633 174.355 176.000 -0.021 0.000 1.029 179 Q CA -0.506 55.289 55.803 -0.013 0.000 0.848 179 Q CB 1.839 30.581 28.738 0.007 0.000 1.390 179 Q HN 0.131 nan 8.270 nan 0.000 0.401 180 A N 3.337 126.144 122.820 -0.023 0.000 2.406 180 A HA 0.336 4.676 4.320 0.032 0.000 0.243 180 A C 0.123 177.696 177.584 -0.017 0.000 1.082 180 A CA -0.235 51.787 52.037 -0.025 0.000 0.786 180 A CB 0.083 19.064 19.000 -0.032 0.000 1.029 180 A HN 0.743 nan 8.150 nan 0.000 0.495 181 I N 1.549 122.109 120.570 -0.017 0.000 2.618 181 I HA 0.033 4.222 4.170 0.032 0.000 0.284 181 I C 0.334 176.441 176.117 -0.016 0.000 1.146 181 I CA 0.179 61.472 61.300 -0.011 0.000 1.425 181 I CB 0.379 38.374 38.000 -0.008 0.000 1.383 181 I HN 0.602 nan 8.210 nan 0.000 0.562 182 Q N 4.576 124.374 119.800 -0.004 0.000 2.248 182 Q HA 0.389 4.748 4.340 0.032 0.000 0.263 182 Q C -0.680 175.329 176.000 0.015 0.000 1.007 182 Q CA -0.884 54.920 55.803 0.002 0.000 0.877 182 Q CB 1.933 30.681 28.738 0.017 0.000 1.315 182 Q HN 0.395 nan 8.270 nan 0.000 0.454 183 E N 0.929 121.148 120.200 0.031 0.000 2.109 183 E HA 0.084 4.453 4.350 0.032 0.000 0.278 183 E C 0.233 176.888 176.600 0.092 0.000 0.954 183 E CA -0.119 56.314 56.400 0.056 0.000 0.779 183 E CB 1.031 30.765 29.700 0.056 0.000 1.093 183 E HN 0.536 nan 8.360 nan 0.000 0.401 184 E N 2.925 123.167 120.200 0.070 0.000 2.204 184 E HA -0.133 4.236 4.350 0.032 0.000 0.194 184 E C 0.117 176.765 176.600 0.079 0.000 0.989 184 E CA 1.328 57.767 56.400 0.065 0.000 0.824 184 E CB 0.202 29.929 29.700 0.045 0.000 0.756 184 E HN 0.511 nan 8.360 nan 0.000 0.477 185 D N -0.594 119.869 120.400 0.105 0.000 2.325 185 D HA 0.015 4.674 4.640 0.032 0.000 0.225 185 D C -0.603 175.810 176.300 0.189 0.000 1.096 185 D CA 0.121 54.187 54.000 0.110 0.000 0.844 185 D CB -0.085 40.773 40.800 0.096 0.000 0.925 185 D HN 0.225 nan 8.370 nan 0.000 0.513 186 W N 1.565 122.861 121.300 -0.007 0.000 2.844 186 W HA 0.296 4.976 4.660 0.034 0.000 0.340 186 W C -2.753 173.762 176.519 -0.005 0.000 1.093 186 W CA -2.315 55.025 57.345 -0.009 0.000 1.212 186 W CB 1.657 31.106 29.460 -0.019 0.000 1.422 186 W HN -0.277 nan 8.180 nan 0.000 0.515 187 P HA -0.011 nan 4.420 nan 0.000 0.261 187 P C -0.297 177.032 177.300 0.047 0.000 1.173 187 P CA 0.748 63.730 63.100 -0.196 0.000 0.760 187 P CB 0.381 31.892 31.700 -0.316 0.000 0.783 188 A N 4.268 127.118 122.820 0.049 0.000 2.466 188 A HA 0.160 4.499 4.320 0.032 0.000 0.238 188 A C 0.269 177.919 177.584 0.109 0.000 1.074 188 A CA -0.332 51.756 52.037 0.084 0.000 0.774 188 A CB -0.346 18.691 19.000 0.061 0.000 1.015 188 A HN 0.552 nan 8.150 nan 0.000 0.498 189 L N 1.808 123.097 121.223 0.110 0.000 2.490 189 L HA 0.215 4.574 4.340 0.032 0.000 0.274 189 L C 1.470 178.476 176.870 0.227 0.000 1.201 189 L CA 0.014 54.953 54.840 0.164 0.000 0.869 189 L CB -0.011 42.112 42.059 0.108 0.000 1.123 189 L HN 0.911 nan 8.230 nan 0.000 0.484 190 G N 2.754 111.749 108.800 0.325 0.000 2.667 190 G HA2 0.155 4.135 3.960 0.032 0.000 0.250 190 G HA3 0.155 4.135 3.960 0.032 0.000 0.250 190 G C -1.749 173.261 174.900 0.183 0.000 1.212 190 G CA -0.895 44.335 45.100 0.217 0.000 0.874 190 G HN 0.530 nan 8.290 nan 0.000 0.561 191 P HA -0.130 nan 4.420 nan 0.000 0.218 191 P C 1.801 179.097 177.300 -0.007 0.000 1.146 191 P CA 1.395 64.520 63.100 0.042 0.000 0.813 191 P CB 0.173 31.881 31.700 0.014 0.000 0.778 192 E N -1.209 118.935 120.200 -0.092 0.000 2.204 192 E HA -0.194 4.175 4.350 0.032 0.000 0.195 192 E C 1.544 177.927 176.600 -0.361 0.000 0.990 192 E CA 1.158 57.391 56.400 -0.278 0.000 0.821 192 E CB -1.129 28.305 29.700 -0.442 0.000 0.750 192 E HN 0.406 nan 8.360 nan 0.000 0.477 193 W N 0.660 121.970 121.300 0.016 0.000 2.574 193 W HA 0.272 4.952 4.660 0.032 0.000 0.282 193 W C 2.273 178.802 176.519 0.017 0.000 1.197 193 W CA 0.046 57.402 57.345 0.017 0.000 1.376 193 W CB 0.162 29.635 29.460 0.022 0.000 1.091 193 W HN -0.085 nan 8.180 nan 0.000 0.569 194 L N -0.861 120.510 121.223 0.246 0.000 2.701 194 L HA 0.393 4.752 4.340 0.032 0.000 0.238 194 L C 1.449 178.372 176.870 0.088 0.000 1.106 194 L CA -0.125 54.808 54.840 0.155 0.000 0.898 194 L CB -0.721 41.420 42.059 0.137 0.000 1.188 194 L HN -0.140 nan 8.230 nan 0.000 0.508 195 G N 0.000 108.839 108.800 0.065 0.000 5.446 195 G HA2 0.000 3.979 3.960 0.032 0.000 0.244 195 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 195 G CA 0.000 45.120 45.100 0.032 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925