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 2atc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHNDKLQVA EIKRGTVINH IPAEIGFKLL SLFKLTETQD RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDE VDELALYAPQ ATVNRINDYE VVGKSRPSLP DATA SEQUENCE ERNIDVLVCP DSNCISHAEP VSSSFAVRRA DDIALKCKYC EKEFSHNVVL DATA SEQUENCE AN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 T N 4.410 118.942 114.554 -0.037 0.000 2.723 2 T HA 0.372 4.722 4.350 0.000 0.000 0.297 2 T C 0.085 174.791 174.700 0.009 0.000 0.925 2 T CA 0.033 62.114 62.100 -0.030 0.000 1.030 2 T CB -0.112 68.780 68.868 0.041 0.000 0.905 2 T HN 0.591 nan 8.240 nan 0.000 0.502 3 H N 3.502 122.580 119.070 0.015 0.000 2.905 3 H HA -0.220 4.336 4.556 0.000 0.000 0.286 3 H C 0.717 176.056 175.328 0.017 0.000 0.873 3 H CA 1.360 57.418 56.048 0.018 0.000 1.294 3 H CB -0.026 29.748 29.762 0.020 0.000 1.096 3 H HN 0.981 nan 8.280 nan 0.000 0.655 4 N N 1.047 119.825 118.700 0.130 0.000 3.454 4 N HA -0.053 4.688 4.740 0.000 0.000 0.374 4 N C -1.637 173.909 175.510 0.061 0.000 1.065 4 N CA 0.416 53.515 53.050 0.082 0.000 0.779 4 N CB 0.734 39.252 38.487 0.052 0.000 3.151 4 N HN 0.625 nan 8.380 nan 0.000 0.459 5 D N 0.000 120.425 120.400 0.040 0.000 2.581 5 D HA 0.560 5.200 4.640 0.000 0.000 0.232 5 D C -1.302 175.010 176.300 0.020 0.000 1.143 5 D CA -0.105 53.912 54.000 0.029 0.000 0.881 5 D CB 1.605 42.421 40.800 0.026 0.000 1.500 5 D HN 0.553 nan 8.370 nan 0.000 0.458 6 K N 3.159 123.568 120.400 0.017 0.000 2.095 6 K HA 0.055 4.375 4.320 0.000 0.000 0.325 6 K C -1.107 175.500 176.600 0.012 0.000 1.786 6 K CA -0.155 56.139 56.287 0.012 0.000 0.936 6 K CB -0.431 32.073 32.500 0.007 0.000 1.390 6 K HN 0.489 nan 8.250 nan 0.000 0.417 7 L N 3.425 124.657 121.223 0.014 0.000 2.672 7 L HA 0.116 4.456 4.340 0.000 0.000 0.238 7 L C 0.973 177.851 176.870 0.014 0.000 1.392 7 L CA 0.151 55.000 54.840 0.015 0.000 1.238 7 L CB 0.040 42.109 42.059 0.017 0.000 1.548 7 L HN 0.314 nan 8.230 nan 0.000 0.423 8 Q N 1.361 121.167 119.800 0.009 0.000 2.296 8 Q HA 0.432 4.772 4.340 0.000 0.000 0.257 8 Q C -1.026 174.975 176.000 0.003 0.000 0.942 8 Q CA 0.054 55.861 55.803 0.006 0.000 0.939 8 Q CB 1.874 30.613 28.738 0.003 0.000 1.198 8 Q HN 0.264 nan 8.270 nan 0.000 0.429 9 V N 2.577 122.492 119.914 0.003 0.000 5.814 9 V HA 0.504 4.624 4.120 0.000 0.000 0.316 9 V C -1.252 174.836 176.094 -0.010 0.000 1.698 9 V CA -0.056 62.241 62.300 -0.006 0.000 0.748 9 V CB 0.261 32.086 31.823 0.004 0.000 1.374 9 V HN 1.087 nan 8.190 nan 0.000 0.419 10 A N 1.389 124.204 122.820 -0.008 0.000 2.620 10 A HA 0.123 4.443 4.320 0.000 0.000 0.289 10 A C -0.025 177.526 177.584 -0.055 0.000 1.424 10 A CA 1.616 53.651 52.037 -0.004 0.000 0.727 10 A CB -1.492 17.519 19.000 0.019 0.000 1.116 10 A HN 1.571 nan 8.150 nan 0.000 0.404 11 E N -0.729 119.387 120.200 -0.140 0.000 7.399 11 E HA -0.114 4.236 4.350 0.000 0.000 0.460 11 E C 0.128 176.633 176.600 -0.157 0.000 0.557 11 E CA 0.103 56.380 56.400 -0.206 0.000 1.613 11 E CB -0.666 28.961 29.700 -0.121 0.000 0.931 11 E HN 1.900 nan 8.360 nan 0.000 0.262 12 I N 3.045 123.515 120.570 -0.168 0.000 3.061 12 I HA -0.348 3.823 4.170 0.000 0.000 0.126 12 I C -0.055 176.015 176.117 -0.078 0.000 0.923 12 I CA 1.730 62.967 61.300 -0.105 0.000 2.772 12 I CB -1.369 36.585 38.000 -0.076 0.000 0.844 12 I HN 0.639 nan 8.210 nan 0.000 0.349 13 K N 1.984 122.337 120.400 -0.077 0.000 3.381 13 K HA 0.203 4.524 4.320 0.000 0.000 1.032 13 K C -0.587 175.982 176.600 -0.052 0.000 0.922 13 K CA -0.555 55.702 56.287 -0.050 0.000 0.907 13 K CB 0.203 32.681 32.500 -0.037 0.000 3.324 13 K HN 0.483 nan 8.250 nan 0.000 0.168 14 R N 0.162 120.643 120.500 -0.031 0.000 2.870 14 R HA 0.826 5.167 4.340 0.000 0.000 0.262 14 R C -0.465 175.838 176.300 0.005 0.000 1.112 14 R CA -0.251 55.841 56.100 -0.013 0.000 0.976 14 R CB 2.011 32.305 30.300 -0.010 0.000 1.261 14 R HN 0.664 nan 8.270 nan 0.000 0.453 15 G N -0.969 107.843 108.800 0.019 0.000 2.947 15 G HA2 0.649 4.609 3.960 0.000 0.000 0.293 15 G HA3 0.649 4.609 3.960 0.000 0.000 0.293 15 G C -1.478 173.436 174.900 0.025 0.000 1.243 15 G CA -0.378 44.733 45.100 0.018 0.000 0.802 15 G HN 0.460 nan 8.290 nan 0.000 0.560 16 T N -1.203 113.365 114.554 0.024 0.000 3.087 16 T HA 0.475 4.825 4.350 0.000 0.000 0.351 16 T C -1.283 173.431 174.700 0.023 0.000 1.520 16 T CA -0.264 61.848 62.100 0.020 0.000 1.111 16 T CB 1.858 70.734 68.868 0.014 0.000 1.353 16 T HN 1.024 nan 8.240 nan 0.000 0.481 17 V N 2.593 122.518 119.914 0.019 0.000 4.114 17 V HA 0.181 4.301 4.120 0.000 0.000 0.505 17 V C -0.438 175.669 176.094 0.020 0.000 1.609 17 V CA -0.785 61.532 62.300 0.027 0.000 2.377 17 V CB -0.142 31.699 31.823 0.030 0.000 0.852 17 V HN 0.868 nan 8.190 nan 0.000 0.562 18 I N 2.115 122.697 120.570 0.020 0.000 2.906 18 I HA 0.120 4.290 4.170 0.000 0.000 0.302 18 I C 0.502 176.642 176.117 0.037 0.000 1.220 18 I CA 0.837 62.148 61.300 0.019 0.000 1.441 18 I CB -0.149 37.874 38.000 0.038 0.000 1.336 18 I HN 0.670 nan 8.210 nan 0.000 0.565 19 N N 4.874 123.587 118.700 0.022 0.000 2.607 19 N HA 0.129 4.869 4.740 0.000 0.000 0.271 19 N C -0.259 175.236 175.510 -0.025 0.000 1.142 19 N CA -0.793 52.273 53.050 0.026 0.000 0.810 19 N CB 0.379 38.868 38.487 0.003 0.000 1.306 19 N HN 0.882 nan 8.380 nan 0.000 0.536 20 H N 3.278 122.377 119.070 0.048 0.000 1.625 20 H HA -0.163 4.393 4.556 -0.000 0.000 0.301 20 H C -0.086 175.267 175.328 0.043 0.000 0.726 20 H CA 0.059 56.137 56.048 0.050 0.000 1.034 20 H CB 0.184 29.969 29.762 0.038 0.000 1.410 20 H HN 0.456 nan 8.280 nan 0.000 0.224 21 I N 5.744 126.262 120.570 -0.087 0.000 2.054 21 I HA -0.084 4.086 4.170 0.000 0.000 0.231 21 I C -0.628 175.442 176.117 -0.078 0.000 1.052 21 I CA 1.031 62.266 61.300 -0.109 0.000 1.320 21 I CB -2.482 35.516 38.000 -0.003 0.000 1.063 21 I HN 0.530 nan 8.210 nan 0.000 0.393 22 P HA 0.418 nan 4.420 nan 0.000 0.329 22 P C -1.288 176.239 177.300 0.378 0.000 1.293 22 P CA -0.030 63.178 63.100 0.180 0.000 0.813 22 P CB 1.630 33.403 31.700 0.122 0.000 1.960 23 A N -0.975 121.975 122.820 0.217 0.000 2.375 23 A HA 0.562 4.882 4.320 0.000 0.000 0.295 23 A C 0.020 177.655 177.584 0.085 0.000 1.066 23 A CA -0.274 51.856 52.037 0.155 0.000 0.722 23 A CB 0.584 19.527 19.000 -0.095 0.000 1.206 23 A HN 0.603 nan 8.150 nan 0.000 0.435 24 E N -0.172 120.095 120.200 0.112 0.000 3.303 24 E HA -0.185 4.165 4.350 0.000 0.000 0.302 24 E C -0.445 176.231 176.600 0.128 0.000 0.902 24 E CA 1.122 57.572 56.400 0.083 0.000 1.042 24 E CB -0.764 28.948 29.700 0.021 0.000 1.528 24 E HN 1.264 nan 8.360 nan 0.000 0.424 25 I N -1.946 118.723 120.570 0.164 0.000 2.834 25 I HA 0.491 4.661 4.170 0.000 0.000 0.276 25 I C 0.357 176.592 176.117 0.197 0.000 1.522 25 I CA 0.552 61.956 61.300 0.174 0.000 0.858 25 I CB 0.575 38.653 38.000 0.129 0.000 1.585 25 I HN 0.080 nan 8.210 nan 0.000 0.574 26 G N 3.124 112.056 108.800 0.219 0.000 3.858 26 G HA2 -0.062 3.898 3.960 0.000 0.000 0.164 26 G HA3 -0.062 3.898 3.960 0.000 0.000 0.164 26 G C 0.454 175.485 174.900 0.217 0.000 1.116 26 G CA 0.416 45.631 45.100 0.192 0.000 0.830 26 G HN 0.357 nan 8.290 nan 0.000 0.666 27 F N 2.266 122.277 119.950 0.101 0.000 2.053 27 F HA 0.256 4.783 4.527 -0.000 0.000 0.292 27 F C 2.473 178.335 175.800 0.103 0.000 1.125 27 F CA 2.081 60.131 58.000 0.084 0.000 1.193 27 F CB -0.331 38.706 39.000 0.061 0.000 0.996 27 F HN -0.056 nan 8.300 nan 0.000 0.470 28 K N 0.603 121.126 120.400 0.206 0.000 2.008 28 K HA -0.336 3.984 4.320 0.000 0.000 0.231 28 K C 2.096 178.712 176.600 0.026 0.000 1.031 28 K CA 2.803 59.139 56.287 0.083 0.000 0.995 28 K CB -1.341 31.265 32.500 0.176 0.000 0.747 28 K HN 0.390 nan 8.250 nan 0.000 0.447 29 L N 0.741 122.078 121.223 0.189 0.000 2.054 29 L HA -0.306 4.034 4.340 0.000 0.000 0.220 29 L C 2.561 179.634 176.870 0.339 0.000 1.081 29 L CA 1.513 56.586 54.840 0.387 0.000 0.780 29 L CB -0.576 41.651 42.059 0.280 0.000 0.893 29 L HN 0.289 nan 8.230 nan 0.000 0.438 30 L N -0.813 120.453 121.223 0.071 0.000 2.051 30 L HA -0.285 4.055 4.340 0.000 0.000 0.214 30 L C 2.511 179.340 176.870 -0.067 0.000 1.076 30 L CA 2.061 56.877 54.840 -0.041 0.000 0.758 30 L CB -0.449 41.480 42.059 -0.217 0.000 0.890 30 L HN 0.393 nan 8.230 nan 0.000 0.433 31 S N -1.701 113.901 115.700 -0.163 0.000 2.499 31 S HA 0.039 4.509 4.470 0.000 0.000 0.225 31 S C 1.809 176.325 174.600 -0.140 0.000 1.050 31 S CA -0.176 57.933 58.200 -0.151 0.000 0.928 31 S CB -0.374 62.695 63.200 -0.218 0.000 0.803 31 S HN 0.251 nan 8.310 nan 0.000 0.506 32 L N 0.157 121.298 121.223 -0.137 0.000 2.151 32 L HA -0.056 4.284 4.340 0.000 0.000 0.215 32 L C -0.384 175.951 176.870 -0.891 0.000 1.084 32 L CA 1.483 56.110 54.840 -0.355 0.000 0.764 32 L CB -0.034 41.978 42.059 -0.079 0.000 0.891 32 L HN 0.235 nan 8.230 nan 0.000 0.435 33 F N -2.391 117.555 119.950 -0.007 0.000 2.603 33 F HA 0.317 4.845 4.527 0.001 0.000 0.317 33 F C 0.721 176.506 175.800 -0.025 0.000 1.066 33 F CA -1.115 56.878 58.000 -0.012 0.000 0.941 33 F CB 1.151 40.137 39.000 -0.023 0.000 1.291 33 F HN -0.297 nan 8.300 nan 0.000 0.472 34 K N 1.115 121.628 120.400 0.187 0.000 2.609 34 K HA -0.084 4.236 4.320 0.000 0.000 0.258 34 K C -0.329 176.331 176.600 0.100 0.000 0.667 34 K CA 1.713 58.063 56.287 0.105 0.000 0.843 34 K CB -0.358 32.207 32.500 0.108 0.000 0.261 34 K HN 0.716 nan 8.250 nan 0.000 1.064 35 L N -1.804 119.460 121.223 0.069 0.000 3.571 35 L HA -0.202 4.138 4.340 0.000 0.000 0.630 35 L C -0.165 176.724 176.870 0.033 0.000 1.265 35 L CA 0.828 55.695 54.840 0.045 0.000 0.998 35 L CB -2.320 39.761 42.059 0.036 0.000 1.574 35 L HN 0.758 nan 8.230 nan 0.000 0.867 36 T N -2.536 112.035 114.554 0.028 0.000 4.641 36 T HA -0.044 4.306 4.350 0.000 0.000 0.296 36 T C 0.159 174.873 174.700 0.023 0.000 0.966 36 T CA 0.196 62.310 62.100 0.023 0.000 0.574 36 T CB 0.068 68.945 68.868 0.015 0.000 0.950 36 T HN 0.610 nan 8.240 nan 0.000 0.697 37 E N 2.302 122.517 120.200 0.025 0.000 1.998 37 E HA 0.569 4.919 4.350 0.000 0.000 0.257 37 E C -0.596 176.020 176.600 0.025 0.000 1.038 37 E CA 0.100 56.514 56.400 0.024 0.000 0.869 37 E CB 1.092 30.807 29.700 0.025 0.000 1.135 37 E HN 0.212 nan 8.360 nan 0.000 0.430 38 T N 1.652 116.220 114.554 0.023 0.000 3.402 38 T HA -0.062 4.288 4.350 0.000 0.000 0.413 38 T C 0.795 175.505 174.700 0.018 0.000 1.695 38 T CA -0.587 61.526 62.100 0.022 0.000 1.127 38 T CB 1.016 69.899 68.868 0.026 0.000 1.562 38 T HN 0.308 nan 8.240 nan 0.000 0.470 39 Q N 2.459 122.267 119.800 0.013 0.000 2.014 39 Q HA -0.090 4.250 4.340 0.000 0.000 0.207 39 Q C 0.242 176.247 176.000 0.008 0.000 0.993 39 Q CA 1.710 57.518 55.803 0.008 0.000 0.850 39 Q CB -1.095 27.644 28.738 0.002 0.000 0.916 39 Q HN 0.782 nan 8.270 nan 0.000 0.417 40 D N 2.612 123.017 120.400 0.007 0.000 2.515 40 D HA -0.027 4.613 4.640 0.000 0.000 0.232 40 D C 0.527 176.836 176.300 0.014 0.000 1.157 40 D CA 0.351 54.355 54.000 0.007 0.000 0.871 40 D CB 0.543 41.347 40.800 0.007 0.000 1.200 40 D HN 0.354 nan 8.370 nan 0.000 0.466 41 R N 0.973 121.481 120.500 0.013 0.000 2.637 41 R HA 0.600 4.940 4.340 0.000 0.000 0.269 41 R C -0.236 176.079 176.300 0.025 0.000 1.089 41 R CA -0.400 55.711 56.100 0.018 0.000 1.177 41 R CB 0.751 31.059 30.300 0.013 0.000 1.091 41 R HN 0.375 nan 8.270 nan 0.000 0.540 42 I N 0.086 120.676 120.570 0.034 0.000 2.934 42 I HA 0.398 4.568 4.170 0.000 0.000 0.306 42 I C -0.763 175.388 176.117 0.056 0.000 1.110 42 I CA -1.153 60.173 61.300 0.043 0.000 1.019 42 I CB 2.984 41.012 38.000 0.047 0.000 1.227 42 I HN 0.734 nan 8.210 nan 0.000 0.434 43 T N 4.560 119.150 114.554 0.060 0.000 3.071 43 T HA 0.718 5.068 4.350 0.000 0.000 0.311 43 T C -0.609 174.136 174.700 0.076 0.000 1.042 43 T CA -0.434 61.711 62.100 0.076 0.000 1.028 43 T CB 1.468 70.377 68.868 0.069 0.000 1.068 43 T HN 0.357 nan 8.240 nan 0.000 0.451 44 I N 0.470 121.095 120.570 0.091 0.000 3.263 44 I HA 0.892 5.062 4.170 0.000 0.000 0.314 44 I C 0.251 176.415 176.117 0.078 0.000 1.269 44 I CA -1.172 60.181 61.300 0.087 0.000 0.942 44 I CB 2.495 40.557 38.000 0.103 0.000 1.305 44 I HN 0.885 nan 8.210 nan 0.000 0.474 45 G N 1.101 109.950 108.800 0.081 0.000 2.494 45 G HA2 0.528 4.489 3.960 0.000 0.000 0.308 45 G HA3 0.528 4.489 3.960 0.000 0.000 0.308 45 G C -2.296 172.665 174.900 0.103 0.000 1.263 45 G CA -0.704 44.434 45.100 0.064 0.000 0.840 45 G HN 0.718 nan 8.290 nan 0.000 0.479 46 L N 0.117 121.384 121.223 0.073 0.000 2.388 46 L HA 0.537 4.877 4.340 0.000 0.000 0.267 46 L C 0.228 177.138 176.870 0.065 0.000 0.995 46 L CA -0.812 54.068 54.840 0.066 0.000 0.864 46 L CB 1.313 43.353 42.059 -0.032 0.000 1.216 46 L HN 0.402 nan 8.230 nan 0.000 0.430 47 N N 3.738 122.631 118.700 0.322 0.000 2.430 47 N HA -0.079 4.661 4.740 0.000 0.000 0.186 47 N C 0.870 176.423 175.510 0.072 0.000 1.032 47 N CA 1.003 54.208 53.050 0.258 0.000 0.893 47 N CB -0.362 38.346 38.487 0.367 0.000 0.957 47 N HN 0.735 nan 8.380 nan 0.000 0.442 48 L N -2.665 118.472 121.223 -0.144 0.000 3.948 48 L HA -0.281 4.059 4.340 0.000 0.000 0.453 48 L C -1.890 174.958 176.870 -0.038 0.000 1.137 48 L CA -0.018 54.723 54.840 -0.165 0.000 0.881 48 L CB -2.113 39.895 42.059 -0.085 0.000 1.797 48 L HN 0.168 nan 8.230 nan 0.000 0.957 49 P HA 0.532 nan 4.420 nan 0.000 0.276 49 P C 0.598 177.957 177.300 0.098 0.000 1.261 49 P CA 0.627 63.816 63.100 0.149 0.000 0.800 49 P CB 1.030 nan 31.700 nan 0.000 1.066 50 S N -1.613 114.129 115.700 0.070 0.000 2.559 50 S HA 0.524 4.994 4.470 0.000 0.000 0.226 50 S C 1.325 175.953 174.600 0.048 0.000 1.000 50 S CA 1.388 59.616 58.200 0.047 0.000 0.948 50 S CB -0.009 nan 63.200 nan 0.000 0.870 50 S HN 1.240 nan 8.310 nan 0.000 0.497 51 G N -0.614 108.223 108.800 0.061 0.000 2.261 51 G HA2 0.398 4.358 3.960 0.000 0.000 0.228 51 G HA3 0.398 4.358 3.960 0.000 0.000 0.228 51 G C -0.025 174.893 174.900 0.030 0.000 2.090 51 G CA 0.607 45.729 45.100 0.037 0.000 1.588 51 G HN 1.464 nan 8.290 nan 0.000 0.520 52 E N -1.457 118.757 120.200 0.023 0.000 2.383 52 E HA 0.924 5.274 4.350 0.000 0.000 0.275 52 E C 0.899 177.509 176.600 0.017 0.000 0.918 52 E CA 0.527 56.939 56.400 0.019 0.000 0.764 52 E CB 0.878 nan 29.700 nan 0.000 1.252 52 E HN 2.061 nan 8.360 nan 0.000 0.449 53 M N 0.558 120.168 119.600 0.016 0.000 2.121 53 M HA 0.460 4.940 4.480 0.000 0.000 0.250 53 M C 2.334 178.641 176.300 0.011 0.000 1.120 53 M CA 2.624 57.932 55.300 0.014 0.000 1.141 53 M CB -1.402 nan 32.600 nan 0.000 1.254 53 M HN 1.105 nan 8.290 nan 0.000 0.433 54 G N 0.241 109.048 108.800 0.010 0.000 2.605 54 G HA2 0.364 4.324 3.960 0.000 0.000 0.215 54 G HA3 0.364 4.324 3.960 0.000 0.000 0.215 54 G C 0.943 175.848 174.900 0.008 0.000 1.279 54 G CA 1.713 46.818 45.100 0.009 0.000 0.831 54 G HN 1.250 nan 8.290 nan 0.000 0.560 55 R N -0.707 119.798 120.500 0.008 0.000 2.494 55 R HA 0.775 5.115 4.340 0.000 0.000 0.305 55 R C -0.444 175.861 176.300 0.008 0.000 0.959 55 R CA 0.024 56.128 56.100 0.007 0.000 0.864 55 R CB 0.278 nan 30.300 nan 0.000 1.159 55 R HN 0.866 nan 8.270 nan 0.000 0.446 56 K N 0.526 120.931 120.400 0.007 0.000 2.358 56 K HA 0.604 4.924 4.320 0.000 0.000 0.260 56 K C 1.040 177.642 176.600 0.004 0.000 0.956 56 K CA 0.202 56.493 56.287 0.007 0.000 0.834 56 K CB 0.460 nan 32.500 nan 0.000 1.102 56 K HN 1.138 nan 8.250 nan 0.000 0.431 57 D N 0.615 121.017 120.400 0.003 0.000 2.204 57 D HA 0.175 4.815 4.640 0.000 0.000 0.189 57 D C 1.412 177.710 176.300 -0.004 0.000 1.006 57 D CA 4.316 58.315 54.000 -0.001 0.000 0.855 57 D CB -0.884 nan 40.800 nan 0.000 0.946 57 D HN 2.372 nan 8.370 nan 0.000 0.448 58 L N -3.837 117.383 121.223 -0.005 0.000 3.188 58 L HA 0.495 4.835 4.340 0.000 0.000 0.424 58 L C 0.395 177.257 176.870 -0.013 0.000 1.038 58 L CA 0.546 55.381 54.840 -0.008 0.000 1.200 58 L CB -2.476 nan 42.059 nan 0.000 1.791 58 L HN 2.380 nan 8.230 nan 0.000 0.454 59 I N -4.230 116.330 120.570 -0.016 0.000 2.890 59 I HA 1.252 5.422 4.170 0.000 0.000 0.301 59 I C -0.259 175.839 176.117 -0.031 0.000 1.579 59 I CA 0.171 61.456 61.300 -0.024 0.000 0.959 59 I CB 0.601 nan 38.000 nan 0.000 1.368 59 I HN 2.391 nan 8.210 nan 0.000 0.536 60 K N 1.336 121.711 120.400 -0.042 0.000 2.544 60 K HA 1.035 5.355 4.320 0.000 0.000 0.282 60 K C -0.052 176.514 176.600 -0.057 0.000 1.020 60 K CA 0.388 56.642 56.287 -0.054 0.000 0.830 60 K CB 0.793 nan 32.500 nan 0.000 1.521 60 K HN 2.690 nan 8.250 nan 0.000 0.376 61 I N -1.847 118.685 120.570 -0.063 0.000 1.556 61 I HA -0.143 4.027 4.170 0.000 0.000 0.310 61 I C -1.309 174.786 176.117 -0.036 0.000 3.209 61 I CA -0.383 60.884 61.300 -0.055 0.000 1.061 61 I CB -0.592 37.376 38.000 -0.054 0.000 2.593 61 I HN 0.890 nan 8.210 nan 0.000 0.697 62 E N 3.061 123.242 120.200 -0.032 0.000 2.312 62 E HA 0.591 4.941 4.350 0.000 0.000 0.267 62 E C -1.551 175.036 176.600 -0.021 0.000 0.894 62 E CA -0.713 55.673 56.400 -0.023 0.000 0.773 62 E CB 1.953 31.630 29.700 -0.040 0.000 1.241 62 E HN 0.479 nan 8.360 nan 0.000 0.432 63 N N 0.594 119.291 118.700 -0.005 0.000 2.519 63 N HA 0.387 5.127 4.740 0.000 0.000 0.291 63 N C -0.744 174.782 175.510 0.027 0.000 1.107 63 N CA -0.543 52.511 53.050 0.006 0.000 0.904 63 N CB 1.894 40.386 38.487 0.008 0.000 1.500 63 N HN 0.401 nan 8.380 nan 0.000 0.510 64 T N 0.072 114.656 114.554 0.050 0.000 5.213 64 T HA 0.076 4.426 4.350 0.000 0.000 0.328 64 T C -0.375 174.447 174.700 0.204 0.000 0.896 64 T CA -0.455 61.700 62.100 0.092 0.000 0.504 64 T CB -0.946 67.958 68.868 0.059 0.000 0.646 64 T HN 0.563 nan 8.240 nan 0.000 0.345 65 F N 3.190 123.124 119.950 -0.027 0.000 2.781 65 F HA -0.262 4.265 4.527 -0.000 0.000 0.350 65 F C 0.706 176.486 175.800 -0.033 0.000 1.048 65 F CA -0.215 57.770 58.000 -0.026 0.000 1.134 65 F CB -0.861 38.128 39.000 -0.018 0.000 1.440 65 F HN 0.204 nan 8.300 nan 0.000 0.799 66 L N 0.372 121.560 121.223 -0.058 0.000 1.960 66 L HA 0.286 4.626 4.340 0.000 0.000 0.209 66 L C 1.516 178.285 176.870 -0.168 0.000 1.090 66 L CA 1.945 56.737 54.840 -0.081 0.000 0.759 66 L CB -1.969 40.024 42.059 -0.111 0.000 0.892 66 L HN 0.767 nan 8.230 nan 0.000 0.436 67 S N -1.913 113.637 115.700 -0.249 0.000 4.319 67 S HA 0.293 4.763 4.470 0.000 0.000 0.257 67 S C 0.035 174.480 174.600 -0.258 0.000 0.986 67 S CA -0.117 57.912 58.200 -0.284 0.000 1.189 67 S CB 0.672 63.773 63.200 -0.165 0.000 1.909 67 S HN 0.314 nan 8.310 nan 0.000 0.462 68 E N 1.311 121.403 120.200 -0.179 0.000 3.158 68 E HA 0.299 4.649 4.350 0.000 0.000 0.260 68 E C -0.751 175.775 176.600 -0.123 0.000 0.630 68 E CA 0.108 56.425 56.400 -0.138 0.000 1.795 68 E CB 0.108 29.746 29.700 -0.104 0.000 1.938 68 E HN 0.725 nan 8.360 nan 0.000 0.442 69 D N 1.567 121.908 120.400 -0.098 0.000 3.266 69 D HA -0.194 4.446 4.640 0.000 0.000 0.229 69 D C -0.058 176.173 176.300 -0.114 0.000 1.072 69 D CA 0.306 54.248 54.000 -0.096 0.000 1.690 69 D CB 0.094 40.854 40.800 -0.067 0.000 1.185 69 D HN 0.164 nan 8.370 nan 0.000 0.513 70 E N 0.200 120.313 120.200 -0.145 0.000 2.476 70 E HA 0.101 4.451 4.350 0.000 0.000 0.191 70 E C 0.578 177.010 176.600 -0.280 0.000 1.064 70 E CA -0.080 56.219 56.400 -0.170 0.000 0.866 70 E CB 0.576 30.174 29.700 -0.169 0.000 0.952 70 E HN 0.457 nan 8.360 nan 0.000 0.492 71 V N -1.393 118.386 119.914 -0.225 0.000 5.502 71 V HA 0.257 4.377 4.120 0.000 0.000 0.283 71 V C 1.076 177.082 176.094 -0.147 0.000 1.523 71 V CA -0.388 61.784 62.300 -0.214 0.000 0.749 71 V CB 0.270 32.002 31.823 -0.152 0.000 1.393 71 V HN -0.112 nan 8.190 nan 0.000 0.425 72 D N -0.683 119.650 120.400 -0.110 0.000 3.124 72 D HA -0.259 4.381 4.640 0.000 0.000 0.179 72 D C 1.618 177.882 176.300 -0.060 0.000 1.704 72 D CA 2.147 56.105 54.000 -0.070 0.000 1.519 72 D CB -0.260 40.508 40.800 -0.053 0.000 1.159 72 D HN 0.653 nan 8.370 nan 0.000 0.565 73 E N -0.530 119.618 120.200 -0.085 0.000 2.072 73 E HA -0.065 4.285 4.350 0.000 0.000 0.191 73 E C 2.129 178.629 176.600 -0.166 0.000 0.985 73 E CA 0.756 57.110 56.400 -0.076 0.000 0.801 73 E CB -0.220 29.436 29.700 -0.073 0.000 0.750 73 E HN 0.479 nan 8.360 nan 0.000 0.452 74 L N -0.783 120.306 121.223 -0.222 0.000 2.418 74 L HA 0.290 4.630 4.340 0.000 0.000 0.218 74 L C 2.156 178.931 176.870 -0.159 0.000 1.125 74 L CA 0.999 55.671 54.840 -0.280 0.000 0.835 74 L CB -2.212 39.703 42.059 -0.241 0.000 0.953 74 L HN -0.059 nan 8.230 nan 0.000 0.454 75 A N 1.244 124.009 122.820 -0.091 0.000 1.997 75 A HA -0.293 4.027 4.320 0.000 0.000 0.226 75 A C 2.451 180.053 177.584 0.031 0.000 1.327 75 A CA 2.547 54.571 52.037 -0.022 0.000 0.693 75 A CB -0.978 18.018 19.000 -0.008 0.000 0.832 75 A HN 0.472 nan 8.150 nan 0.000 0.497 76 L N -2.313 118.954 121.223 0.073 0.000 2.023 76 L HA -0.140 4.200 4.340 0.000 0.000 0.205 76 L C 2.556 179.696 176.870 0.450 0.000 1.073 76 L CA 1.730 56.727 54.840 0.261 0.000 0.745 76 L CB -0.447 41.851 42.059 0.398 0.000 0.900 76 L HN 0.667 nan 8.230 nan 0.000 0.435 77 Y N -1.129 119.205 120.300 0.056 0.000 2.509 77 Y HA 0.418 4.968 4.550 0.000 0.000 0.270 77 Y C 0.966 176.893 175.900 0.045 0.000 1.103 77 Y CA -0.356 57.776 58.100 0.053 0.000 1.278 77 Y CB -0.409 38.105 38.460 0.090 0.000 1.087 77 Y HN 0.065 nan 8.280 nan 0.000 0.542 78 A N 1.695 124.596 122.820 0.136 0.000 3.307 78 A HA 0.391 4.711 4.320 0.000 0.000 0.289 78 A C -2.104 175.491 177.584 0.019 0.000 1.138 78 A CA -0.781 51.298 52.037 0.069 0.000 0.860 78 A CB 0.445 19.486 19.000 0.068 0.000 1.318 78 A HN -0.025 nan 8.150 nan 0.000 0.551 79 P HA -0.085 nan 4.420 nan 0.000 0.225 79 P C 0.365 177.660 177.300 -0.007 0.000 1.156 79 P CA 0.996 64.098 63.100 0.003 0.000 0.787 79 P CB 0.435 32.143 31.700 0.014 0.000 0.802 80 Q N 0.167 119.967 119.800 0.000 0.000 2.620 80 Q HA 0.459 4.799 4.340 0.000 0.000 0.333 80 Q C 0.313 176.302 176.000 -0.019 0.000 1.017 80 Q CA -0.588 55.211 55.803 -0.006 0.000 0.962 80 Q CB -0.379 28.361 28.738 0.003 0.000 1.297 80 Q HN 0.206 nan 8.270 nan 0.000 0.419 81 A N -0.605 122.198 122.820 -0.028 0.000 3.120 81 A HA 0.968 5.289 4.320 0.000 0.000 0.213 81 A C -0.628 176.929 177.584 -0.045 0.000 1.202 81 A CA -0.249 51.763 52.037 -0.043 0.000 0.876 81 A CB 1.034 20.008 19.000 -0.043 0.000 1.456 81 A HN 0.307 nan 8.150 nan 0.000 0.530 82 T N -1.707 112.816 114.554 -0.051 0.000 3.343 82 T HA 0.487 4.837 4.350 0.000 0.000 0.383 82 T C -0.172 174.498 174.700 -0.049 0.000 1.615 82 T CA -0.165 61.906 62.100 -0.048 0.000 1.153 82 T CB -0.316 68.529 68.868 -0.039 0.000 1.434 82 T HN 1.917 nan 8.240 nan 0.000 0.476 83 V N 0.575 120.459 119.914 -0.051 0.000 3.781 83 V HA 0.612 4.732 4.120 0.000 0.000 0.271 83 V C 1.279 177.354 176.094 -0.032 0.000 0.951 83 V CA -0.815 61.458 62.300 -0.046 0.000 0.896 83 V CB 0.151 31.941 31.823 -0.055 0.000 1.224 83 V HN 1.062 nan 8.190 nan 0.000 0.403 84 N N 0.265 118.950 118.700 -0.025 0.000 2.119 84 N HA 0.091 4.831 4.740 0.000 0.000 0.211 84 N C 0.054 175.559 175.510 -0.009 0.000 1.334 84 N CA 0.913 53.958 53.050 -0.010 0.000 0.880 84 N CB 0.166 38.655 38.487 0.003 0.000 1.067 84 N HN 0.823 nan 8.380 nan 0.000 0.436 85 R N -1.709 118.791 120.500 0.000 0.000 3.744 85 R HA 0.317 4.657 4.340 0.000 0.000 0.256 85 R C -1.480 174.826 176.300 0.011 0.000 0.862 85 R CA -0.422 55.677 56.100 -0.001 0.000 0.748 85 R CB -0.235 30.059 30.300 -0.010 0.000 1.713 85 R HN 0.589 nan 8.270 nan 0.000 0.445 86 I N 1.113 121.689 120.570 0.011 0.000 2.656 86 I HA 0.350 4.520 4.170 0.000 0.000 0.292 86 I C 0.299 176.432 176.117 0.027 0.000 1.144 86 I CA -0.711 60.603 61.300 0.024 0.000 1.038 86 I CB 2.161 40.184 38.000 0.038 0.000 1.244 86 I HN 0.755 nan 8.210 nan 0.000 0.420 87 N N 4.367 123.086 118.700 0.031 0.000 2.106 87 N HA -0.127 4.613 4.740 0.000 0.000 0.188 87 N C -0.211 175.336 175.510 0.061 0.000 1.029 87 N CA 0.852 53.923 53.050 0.035 0.000 0.848 87 N CB -0.049 38.455 38.487 0.028 0.000 1.007 87 N HN 0.636 nan 8.380 nan 0.000 0.423 88 D N -0.239 120.209 120.400 0.081 0.000 2.441 88 D HA 0.226 4.866 4.640 0.000 0.000 0.231 88 D C -1.262 175.180 176.300 0.237 0.000 1.073 88 D CA -0.305 53.780 54.000 0.142 0.000 0.850 88 D CB 0.371 41.229 40.800 0.097 0.000 1.062 88 D HN 0.132 nan 8.370 nan 0.000 0.524 89 Y N 1.657 121.959 120.300 0.003 0.000 2.671 89 Y HA -0.275 4.275 4.550 0.000 0.000 0.029 89 Y C -0.070 175.832 175.900 0.005 0.000 1.889 89 Y CA 0.216 58.318 58.100 0.003 0.000 1.300 89 Y CB -0.074 38.387 38.460 0.003 0.000 1.958 89 Y HN 0.472 nan 8.280 nan 0.000 0.276 90 E N 1.825 121.968 120.200 -0.095 0.000 2.403 90 E HA 0.695 5.045 4.350 0.000 0.000 0.280 90 E C -2.116 174.446 176.600 -0.062 0.000 1.101 90 E CA -0.919 55.460 56.400 -0.035 0.000 0.856 90 E CB 1.685 31.381 29.700 -0.006 0.000 1.303 90 E HN 0.281 nan 8.360 nan 0.000 0.441 91 V N 0.775 120.672 119.914 -0.028 0.000 2.482 91 V HA 0.564 4.684 4.120 0.000 0.000 0.295 91 V C -0.591 175.492 176.094 -0.019 0.000 1.026 91 V CA -0.647 61.636 62.300 -0.028 0.000 0.856 91 V CB 1.470 33.286 31.823 -0.011 0.000 1.001 91 V HN 0.575 nan 8.190 nan 0.000 0.424 92 V N 4.153 124.050 119.914 -0.029 0.000 5.223 92 V HA 0.220 4.340 4.120 0.000 0.000 0.464 92 V C 0.686 176.758 176.094 -0.037 0.000 1.431 92 V CA -0.089 62.193 62.300 -0.031 0.000 2.440 92 V CB 1.267 33.074 31.823 -0.026 0.000 0.360 92 V HN 0.947 nan 8.190 nan 0.000 0.492 93 G N 1.253 110.029 108.800 -0.039 0.000 2.272 93 G HA2 0.259 4.219 3.960 0.000 0.000 0.247 93 G HA3 0.259 4.219 3.960 0.000 0.000 0.247 93 G C 0.442 175.321 174.900 -0.037 0.000 1.272 93 G CA 0.134 45.211 45.100 -0.039 0.000 0.921 93 G HN 0.630 nan 8.290 nan 0.000 0.495 94 K N 0.939 121.319 120.400 -0.034 0.000 4.226 94 K HA -0.183 4.137 4.320 0.000 0.000 0.274 94 K C -0.027 176.552 176.600 -0.034 0.000 0.782 94 K CA 0.729 56.997 56.287 -0.031 0.000 0.692 94 K CB -0.816 31.669 32.500 -0.027 0.000 1.843 94 K HN 0.364 nan 8.250 nan 0.000 0.420 95 S N 1.581 117.258 115.700 -0.038 0.000 2.640 95 S HA 0.339 4.809 4.470 0.000 0.000 0.320 95 S C -0.448 174.124 174.600 -0.046 0.000 1.097 95 S CA -0.929 57.244 58.200 -0.044 0.000 1.092 95 S CB 1.022 64.191 63.200 -0.052 0.000 0.988 95 S HN 0.246 nan 8.310 nan 0.000 0.470 96 R N 2.935 123.409 120.500 -0.043 0.000 2.514 96 R HA 0.448 4.788 4.340 0.000 0.000 0.301 96 R C -2.971 173.302 176.300 -0.046 0.000 0.962 96 R CA -2.442 53.633 56.100 -0.041 0.000 0.882 96 R CB 0.662 30.943 30.300 -0.031 0.000 1.143 96 R HN 0.313 nan 8.270 nan 0.000 0.452 97 P HA -0.033 nan 4.420 nan 0.000 0.265 97 P C -0.522 176.753 177.300 -0.042 0.000 1.222 97 P CA 0.245 63.308 63.100 -0.061 0.000 0.767 97 P CB 0.761 32.419 31.700 -0.069 0.000 0.801 98 S N 5.869 121.546 115.700 -0.038 0.000 2.653 98 S HA 0.235 4.705 4.470 0.000 0.000 0.272 98 S C -0.066 174.526 174.600 -0.014 0.000 1.221 98 S CA -0.702 57.484 58.200 -0.022 0.000 1.149 98 S CB -0.272 62.915 63.200 -0.022 0.000 1.029 98 S HN 0.270 nan 8.310 nan 0.000 0.481 99 L N 4.640 125.862 121.223 -0.002 0.000 4.673 99 L HA -0.149 4.191 4.340 0.000 0.000 0.582 99 L C -1.722 175.151 176.870 0.005 0.000 1.028 99 L CA 0.659 55.506 54.840 0.011 0.000 0.457 99 L CB -0.379 41.693 42.059 0.023 0.000 0.356 99 L HN 0.552 nan 8.230 nan 0.000 1.168 100 P HA 0.011 nan 4.420 nan 0.000 0.211 100 P C -0.377 176.936 177.300 0.021 0.000 1.150 100 P CA 0.899 64.006 63.100 0.011 0.000 0.896 100 P CB 0.263 31.974 31.700 0.019 0.000 0.764 101 E N -0.855 119.367 120.200 0.038 0.000 2.437 101 E HA -0.104 4.246 4.350 0.000 0.000 0.271 101 E C -0.110 176.521 176.600 0.051 0.000 1.142 101 E CA 0.184 56.609 56.400 0.041 0.000 0.829 101 E CB -2.269 27.445 29.700 0.024 0.000 1.208 101 E HN 0.309 nan 8.360 nan 0.000 0.434 102 R N 1.031 121.580 120.500 0.082 0.000 2.464 102 R HA -0.021 4.319 4.340 0.000 0.000 0.269 102 R C -1.118 175.260 176.300 0.130 0.000 0.557 102 R CA 0.345 56.503 56.100 0.095 0.000 0.924 102 R CB -1.579 28.750 30.300 0.047 0.000 1.387 102 R HN 0.313 nan 8.270 nan 0.000 0.563 103 N N 1.095 119.898 118.700 0.171 0.000 1.903 103 N HA -0.169 4.571 4.740 0.000 0.000 0.309 103 N C 0.793 176.430 175.510 0.212 0.000 1.241 103 N CA 1.428 54.602 53.050 0.207 0.000 0.802 103 N CB 0.474 39.137 38.487 0.294 0.000 1.026 103 N HN 0.384 nan 8.380 nan 0.000 0.492 104 I N 1.025 121.698 120.570 0.172 0.000 4.169 104 I HA -0.090 4.080 4.170 0.000 0.000 0.230 104 I C 1.825 178.020 176.117 0.130 0.000 1.009 104 I CA 0.528 61.907 61.300 0.132 0.000 1.554 104 I CB -0.053 37.998 38.000 0.085 0.000 1.437 104 I HN 0.607 nan 8.210 nan 0.000 0.458 105 D N 0.261 120.722 120.400 0.100 0.000 2.349 105 D HA -0.007 4.633 4.640 0.000 0.000 0.214 105 D C 0.052 176.398 176.300 0.076 0.000 1.063 105 D CA 0.263 54.306 54.000 0.072 0.000 0.847 105 D CB 0.188 41.014 40.800 0.045 0.000 0.933 105 D HN 0.026 nan 8.370 nan 0.000 0.513 106 V N 1.483 121.452 119.914 0.092 0.000 2.333 106 V HA 0.559 4.679 4.120 0.000 0.000 0.274 106 V C -0.464 175.751 176.094 0.201 0.000 1.028 106 V CA -0.048 62.292 62.300 0.068 0.000 0.851 106 V CB -0.162 31.615 31.823 -0.076 0.000 1.000 106 V HN 0.317 nan 8.190 nan 0.000 0.456 107 L N 4.540 125.879 121.223 0.193 0.000 2.996 107 L HA 0.191 4.531 4.340 0.000 0.000 0.290 107 L C -1.746 175.321 176.870 0.329 0.000 0.835 107 L CA -0.442 54.533 54.840 0.224 0.000 1.107 107 L CB 1.177 43.381 42.059 0.242 0.000 1.736 107 L HN 0.570 nan 8.230 nan 0.000 0.365 108 V N -1.544 118.587 119.914 0.361 0.000 2.822 108 V HA 0.170 4.290 4.120 0.000 0.000 0.275 108 V C -0.236 176.084 176.094 0.376 0.000 1.267 108 V CA -0.935 61.595 62.300 0.383 0.000 0.933 108 V CB 0.622 32.550 31.823 0.175 0.000 1.082 108 V HN 0.847 nan 8.190 nan 0.000 0.465 109 C N 7.147 126.779 119.300 0.553 0.000 2.106 109 C HA 0.091 4.551 4.460 0.000 0.000 0.402 109 C C -0.037 175.002 174.990 0.082 0.000 1.548 109 C CA 0.919 60.137 59.018 0.333 0.000 1.432 109 C CB 0.169 28.033 27.740 0.206 0.000 2.584 109 C HN 0.857 nan 8.230 nan 0.000 0.604 110 P HA -0.026 nan 4.420 nan 0.000 0.229 110 P C 0.228 177.427 177.300 -0.169 0.000 1.160 110 P CA 0.617 63.549 63.100 -0.280 0.000 0.777 110 P CB -0.040 31.350 31.700 -0.518 0.000 0.814 111 D N -0.589 119.725 120.400 -0.143 0.000 2.506 111 D HA -0.020 4.620 4.640 0.000 0.000 0.234 111 D C 0.845 177.322 176.300 0.296 0.000 1.143 111 D CA 0.764 54.884 54.000 0.199 0.000 0.871 111 D CB 0.707 41.782 40.800 0.458 0.000 1.190 111 D HN -0.035 nan 8.370 nan 0.000 0.459 112 S N 2.530 118.353 115.700 0.206 0.000 2.524 112 S HA 0.037 4.507 4.470 0.000 0.000 0.216 112 S C 1.452 176.140 174.600 0.147 0.000 0.987 112 S CA -0.143 58.131 58.200 0.123 0.000 0.909 112 S CB 0.134 63.351 63.200 0.028 0.000 0.781 112 S HN 0.583 nan 8.310 nan 0.000 0.521 113 N N -0.150 118.670 118.700 0.200 0.000 2.407 113 N HA 0.162 4.903 4.740 0.000 0.000 0.182 113 N C 0.234 175.840 175.510 0.160 0.000 1.079 113 N CA -0.164 52.979 53.050 0.155 0.000 0.882 113 N CB 0.324 38.873 38.487 0.103 0.000 1.106 113 N HN 0.176 nan 8.380 nan 0.000 0.461 114 C N 1.238 120.630 119.300 0.154 0.000 2.468 114 C HA -0.115 4.345 4.460 0.000 0.000 0.389 114 C C 2.248 177.225 174.990 -0.022 0.000 1.384 114 C CA 0.101 59.141 59.018 0.038 0.000 1.617 114 C CB -0.527 27.163 27.740 -0.084 0.000 2.572 114 C HN 0.391 nan 8.230 nan 0.000 0.592 115 I N 2.981 123.496 120.570 -0.091 0.000 2.493 115 I HA -0.084 4.086 4.170 0.000 0.000 0.254 115 I C 1.458 177.454 176.117 -0.200 0.000 1.160 115 I CA 0.660 61.889 61.300 -0.117 0.000 1.445 115 I CB -0.523 37.398 38.000 -0.133 0.000 1.086 115 I HN 0.807 nan 8.210 nan 0.000 0.433 116 S N 1.288 116.763 115.700 -0.374 0.000 2.810 116 S HA -0.150 4.320 4.470 0.000 0.000 0.329 116 S C 0.259 174.714 174.600 -0.243 0.000 1.231 116 S CA 0.367 58.307 58.200 -0.433 0.000 1.042 116 S CB -0.244 62.661 63.200 -0.491 0.000 0.756 116 S HN 0.638 nan 8.310 nan 0.000 0.504 117 H N -0.298 118.714 119.070 -0.097 0.000 3.181 117 H HA -0.071 4.485 4.556 0.000 0.000 0.206 117 H C 0.654 175.950 175.328 -0.053 0.000 1.126 117 H CA 0.561 56.579 56.048 -0.050 0.000 1.121 117 H CB -1.581 28.163 29.762 -0.029 0.000 1.154 117 H HN 0.809 nan 8.280 nan 0.000 0.308 118 A N -0.429 122.416 122.820 0.042 0.000 2.377 118 A HA 0.263 4.583 4.320 0.000 0.000 0.174 118 A C 0.598 178.172 177.584 -0.017 0.000 1.663 118 A CA 0.462 52.510 52.037 0.018 0.000 1.219 118 A CB 1.072 20.088 19.000 0.026 0.000 1.499 118 A HN 0.287 nan 8.150 nan 0.000 0.481 119 E N -0.353 119.818 120.200 -0.049 0.000 2.368 119 E HA 0.272 4.622 4.350 0.000 0.000 0.257 119 E C -2.827 173.732 176.600 -0.068 0.000 1.022 119 E CA -1.824 54.543 56.400 -0.055 0.000 0.886 119 E CB 0.149 29.806 29.700 -0.071 0.000 1.740 119 E HN 0.001 nan 8.360 nan 0.000 0.456 120 P HA 0.003 nan 4.420 nan 0.000 0.252 120 P C 0.620 177.885 177.300 -0.059 0.000 1.635 120 P CA 0.246 63.318 63.100 -0.046 0.000 1.206 120 P CB -0.126 31.557 31.700 -0.028 0.000 1.911 121 V N 1.085 120.950 119.914 -0.080 0.000 6.227 121 V HA 0.625 4.745 4.120 0.000 0.000 0.208 121 V C 0.497 176.588 176.094 -0.006 0.000 1.547 121 V CA 0.390 62.634 62.300 -0.093 0.000 0.816 121 V CB -0.488 31.208 31.823 -0.211 0.000 1.454 121 V HN 0.626 nan 8.190 nan 0.000 0.355 122 S N -0.631 115.076 115.700 0.011 0.000 2.679 122 S HA 0.212 4.682 4.470 0.000 0.000 0.326 122 S C -0.624 173.995 174.600 0.033 0.000 0.851 122 S CA 0.135 58.361 58.200 0.044 0.000 0.787 122 S CB 0.158 63.399 63.200 0.070 0.000 1.027 122 S HN 2.199 nan 8.310 nan 0.000 0.496 123 S N 3.192 118.895 115.700 0.006 0.000 2.465 123 S HA 0.549 5.019 4.470 0.000 0.000 0.280 123 S C -0.033 174.459 174.600 -0.181 0.000 1.232 123 S CA 0.184 58.323 58.200 -0.102 0.000 1.066 123 S CB 0.360 63.613 63.200 0.088 0.000 0.929 123 S HN 1.288 nan 8.310 nan 0.000 0.494 124 S N 4.596 120.076 115.700 -0.367 0.000 2.659 124 S HA 0.668 5.138 4.470 0.000 0.000 0.312 124 S C -1.385 172.946 174.600 -0.449 0.000 1.114 124 S CA -0.668 57.376 58.200 -0.261 0.000 1.063 124 S CB 0.062 63.176 63.200 -0.143 0.000 0.996 124 S HN 0.687 nan 8.310 nan 0.000 0.478 125 F N 2.838 122.795 119.950 0.012 0.000 2.493 125 F HA 0.690 5.216 4.527 -0.000 0.000 0.329 125 F C 0.401 176.206 175.800 0.009 0.000 1.126 125 F CA -0.764 57.251 58.000 0.023 0.000 0.937 125 F CB 1.964 41.007 39.000 0.071 0.000 1.146 125 F HN 0.657 nan 8.300 nan 0.000 0.442 126 A N 3.000 125.926 122.820 0.176 0.000 2.305 126 A HA 0.764 5.084 4.320 0.000 0.000 0.322 126 A C -0.975 176.667 177.584 0.097 0.000 1.187 126 A CA -0.653 51.448 52.037 0.107 0.000 0.825 126 A CB 0.914 19.936 19.000 0.037 0.000 1.164 126 A HN 0.518 nan 8.150 nan 0.000 0.498 127 V N 3.023 122.985 119.914 0.080 0.000 2.383 127 V HA 0.606 4.726 4.120 0.000 0.000 0.275 127 V C 0.372 176.488 176.094 0.037 0.000 1.036 127 V CA -0.350 61.986 62.300 0.060 0.000 0.889 127 V CB 0.503 32.367 31.823 0.069 0.000 0.985 127 V HN 1.006 nan 8.190 nan 0.000 0.459 128 R N 4.730 125.246 120.500 0.026 0.000 2.725 128 R HA 0.698 5.038 4.340 0.000 0.000 0.277 128 R C -0.053 176.254 176.300 0.011 0.000 0.987 128 R CA -0.733 55.375 56.100 0.014 0.000 0.901 128 R CB 2.159 32.461 30.300 0.003 0.000 1.207 128 R HN 0.668 nan 8.270 nan 0.000 0.463 129 R N 2.598 123.105 120.500 0.013 0.000 2.580 129 R HA 0.441 4.781 4.340 0.000 0.000 0.161 129 R C 0.063 176.368 176.300 0.008 0.000 1.659 129 R CA -0.044 56.065 56.100 0.014 0.000 1.325 129 R CB -0.728 29.593 30.300 0.035 0.000 1.254 129 R HN 0.572 nan 8.270 nan 0.000 0.474 130 A N 2.908 125.736 122.820 0.013 0.000 1.728 130 A HA -0.179 4.141 4.320 0.000 0.000 0.342 130 A C -0.419 177.168 177.584 0.006 0.000 0.812 130 A CA 1.578 53.621 52.037 0.011 0.000 1.551 130 A CB -1.093 17.910 19.000 0.006 0.000 0.630 130 A HN 0.903 nan 8.150 nan 0.000 0.192 131 D N -0.986 119.420 120.400 0.009 0.000 1.513 131 D HA -0.029 4.611 4.640 0.000 0.000 0.309 131 D C 0.059 176.367 176.300 0.014 0.000 0.516 131 D CA 0.546 54.546 54.000 0.000 0.000 0.593 131 D CB -0.501 40.288 40.800 -0.017 0.000 3.084 131 D HN 0.482 nan 8.370 nan 0.000 0.370 132 D N -0.505 119.902 120.400 0.011 0.000 4.260 132 D HA 0.318 4.958 4.640 0.000 0.000 0.183 132 D C -0.939 175.366 176.300 0.007 0.000 1.037 132 D CA 0.008 54.046 54.000 0.063 0.000 0.736 132 D CB 0.495 41.333 40.800 0.064 0.000 1.647 132 D HN 0.589 nan 8.370 nan 0.000 0.561 133 I N 0.167 120.731 120.570 -0.011 0.000 7.982 133 I HA -0.092 4.078 4.170 0.000 0.000 0.126 133 I C -0.444 175.582 176.117 -0.152 0.000 1.849 133 I CA 0.082 61.371 61.300 -0.018 0.000 2.037 133 I CB -0.720 37.414 38.000 0.225 0.000 3.748 133 I HN 0.205 nan 8.210 nan 0.000 0.169 134 A N 7.347 130.130 122.820 -0.062 0.000 2.342 134 A HA 0.986 5.306 4.320 0.000 0.000 0.323 134 A C -1.021 176.560 177.584 -0.006 0.000 1.125 134 A CA -0.441 51.568 52.037 -0.048 0.000 0.785 134 A CB 1.538 20.519 19.000 -0.032 0.000 1.221 134 A HN 0.523 nan 8.150 nan 0.000 0.463 135 L N 2.344 123.574 121.223 0.011 0.000 2.491 135 L HA 0.399 4.739 4.340 0.000 0.000 0.267 135 L C 0.228 177.171 176.870 0.122 0.000 0.971 135 L CA 0.100 54.981 54.840 0.068 0.000 0.857 135 L CB 1.784 43.835 42.059 -0.013 0.000 1.226 135 L HN 0.859 nan 8.230 nan 0.000 0.408 136 K N 0.887 121.371 120.400 0.139 0.000 2.761 136 K HA 0.632 4.952 4.320 0.000 0.000 0.286 136 K C -0.425 176.306 176.600 0.218 0.000 1.019 136 K CA -0.488 55.858 56.287 0.098 0.000 1.070 136 K CB 1.159 33.669 32.500 0.018 0.000 1.387 136 K HN 0.583 nan 8.250 nan 0.000 0.509 137 C N 2.286 121.640 119.300 0.089 0.000 3.319 137 C HA 0.228 4.688 4.460 0.000 0.000 0.258 137 C C -1.174 173.721 174.990 -0.158 0.000 1.068 137 C CA -0.941 58.097 59.018 0.032 0.000 1.193 137 C CB -1.210 26.652 27.740 0.203 0.000 1.770 137 C HN 0.776 nan 8.230 nan 0.000 0.604 138 K N 2.419 122.654 120.400 -0.276 0.000 2.477 138 K HA 0.219 4.539 4.320 0.000 0.000 0.275 138 K C -0.071 176.081 176.600 -0.746 0.000 1.054 138 K CA 1.151 57.188 56.287 -0.417 0.000 1.135 138 K CB 0.003 32.214 32.500 -0.481 0.000 0.854 138 K HN 0.699 nan 8.250 nan 0.000 0.484 139 Y N -0.218 120.041 120.300 -0.069 0.000 2.670 139 Y HA -0.139 4.412 4.550 0.001 0.000 0.450 139 Y C 0.349 176.229 175.900 -0.033 0.000 1.403 139 Y CA -0.061 57.999 58.100 -0.066 0.000 2.034 139 Y CB -0.761 37.634 38.460 -0.107 0.000 1.189 139 Y HN 0.977 nan 8.280 nan 0.000 0.542 140 C N 0.894 120.279 119.300 0.141 0.000 3.206 140 C HA 0.682 5.142 4.460 0.000 0.000 0.206 140 C C 0.199 175.211 174.990 0.037 0.000 1.836 140 C CA -0.516 58.561 59.018 0.097 0.000 1.382 140 C CB -0.930 26.894 27.740 0.140 0.000 2.405 140 C HN 0.469 nan 8.230 nan 0.000 0.516 141 E N 2.842 123.042 120.200 0.000 0.000 0.794 141 E HA -0.181 4.169 4.350 0.000 0.000 0.205 141 E C 0.057 176.609 176.600 -0.079 0.000 0.535 141 E CA 1.228 57.604 56.400 -0.040 0.000 0.544 141 E CB -0.179 29.503 29.700 -0.030 0.000 1.012 141 E HN 0.695 nan 8.360 nan 0.000 0.248 142 K N 1.680 121.996 120.400 -0.140 0.000 2.502 142 K HA 0.373 4.693 4.320 0.000 0.000 0.257 142 K C -0.679 175.634 176.600 -0.478 0.000 0.938 142 K CA -0.756 55.322 56.287 -0.349 0.000 0.819 142 K CB 1.962 34.153 32.500 -0.515 0.000 1.333 142 K HN 0.071 nan 8.250 nan 0.000 0.434 143 E N 1.991 121.828 120.200 -0.604 0.000 2.145 143 E HA 0.379 4.729 4.350 0.000 0.000 0.262 143 E C -1.024 175.311 176.600 -0.442 0.000 0.883 143 E CA -0.280 55.876 56.400 -0.407 0.000 0.748 143 E CB 0.685 30.256 29.700 -0.215 0.000 1.140 143 E HN 0.300 nan 8.360 nan 0.000 0.417 144 F N 0.276 120.221 119.950 -0.008 0.000 2.840 144 F HA 0.529 5.055 4.527 -0.001 0.000 0.382 144 F C 0.421 176.163 175.800 -0.098 0.000 1.304 144 F CA -0.974 57.000 58.000 -0.043 0.000 1.120 144 F CB 0.797 39.782 39.000 -0.026 0.000 1.607 144 F HN 0.176 nan 8.300 nan 0.000 0.482 145 S N -1.278 114.458 115.700 0.059 0.000 2.614 145 S HA 0.244 4.714 4.470 0.000 0.000 0.288 145 S C 0.220 174.712 174.600 -0.181 0.000 1.137 145 S CA -0.667 57.437 58.200 -0.160 0.000 0.992 145 S CB 0.735 63.788 63.200 -0.245 0.000 1.026 145 S HN 0.864 nan 8.310 nan 0.000 0.486 146 H N 3.079 122.143 119.070 -0.010 0.000 2.316 146 H HA -0.366 4.191 4.556 0.000 0.000 0.249 146 H C 0.526 175.821 175.328 -0.054 0.000 1.182 146 H CA 2.262 58.293 56.048 -0.029 0.000 1.193 146 H CB -1.639 28.122 29.762 -0.002 0.000 1.517 146 H HN 0.700 nan 8.280 nan 0.000 0.544 147 N N 1.671 120.559 118.700 0.314 0.000 2.240 147 N HA 0.069 4.809 4.740 0.000 0.000 0.245 147 N C 0.175 175.698 175.510 0.022 0.000 1.311 147 N CA 0.615 53.779 53.050 0.191 0.000 0.873 147 N CB 0.228 38.805 38.487 0.150 0.000 1.049 147 N HN 0.229 nan 8.380 nan 0.000 0.466 148 V N 0.116 120.031 119.914 0.003 0.000 5.817 148 V HA -0.223 3.897 4.120 0.000 0.000 0.129 148 V C 0.136 176.169 176.094 -0.103 0.000 0.735 148 V CA 1.220 63.489 62.300 -0.052 0.000 0.484 148 V CB -1.089 30.717 31.823 -0.029 0.000 0.275 148 V HN 0.553 nan 8.190 nan 0.000 0.356 149 V N 3.986 123.828 119.914 -0.120 0.000 4.084 149 V HA 0.076 4.196 4.120 0.000 0.000 0.193 149 V C 0.323 176.317 176.094 -0.167 0.000 1.554 149 V CA 0.314 62.504 62.300 -0.184 0.000 0.840 149 V CB -0.113 31.574 31.823 -0.228 0.000 0.918 149 V HN 0.444 nan 8.190 nan 0.000 0.548 150 L N 1.965 123.102 121.223 -0.144 0.000 2.385 150 L HA 0.655 4.995 4.340 0.000 0.000 0.285 150 L C 0.464 177.245 176.870 -0.148 0.000 1.125 150 L CA 1.488 56.215 54.840 -0.188 0.000 0.890 150 L CB -0.037 41.915 42.059 -0.178 0.000 1.251 150 L HN 0.666 nan 8.230 nan 0.000 0.445 151 A N 3.715 126.446 122.820 -0.148 0.000 3.569 151 A HA 0.003 4.323 4.320 0.000 0.000 0.070 151 A C 0.290 177.824 177.584 -0.083 0.000 1.300 151 A CA 0.090 52.068 52.037 -0.098 0.000 1.200 151 A CB -0.663 18.287 19.000 -0.084 0.000 0.867 151 A HN 0.627 nan 8.150 nan 0.000 0.412 152 N N 0.000 118.660 118.700 -0.067 0.000 1.763 152 N HA 0.000 4.740 4.740 0.000 0.000 0.220 152 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 152 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 152 N HN 0.000 nan 8.380 nan 0.000 0.667