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 2r93_1_D DATA FIRST_RESID 3 DATA SEQUENCE VSTSTFQTRR RRLKKVEEEE NAATLQLGQE FQLKQINHQG EEEELIALNL DATA SEQUENCE SEARLVIKEA LVERRRAFKR SQKKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXTREKE LESIDVLLEQ TTGGNNKDLK NTMQYLTNFS DATA SEQUENCE RFRDQETVGA VIQLLKSTGL HPFEVAQLGS LACDTADEAK TLIPSLNNKI DATA SEQUENCE SDDELERILK ELSNLETLY 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.089 176.094 -0.009 0.000 1.182 3 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 3 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 4 S N 4.102 119.798 115.700 -0.007 0.000 7.430 4 S HA 0.072 4.542 4.470 -0.000 0.000 0.035 4 S C -0.129 174.468 174.600 -0.005 0.000 1.546 4 S CA 1.586 59.783 58.200 -0.005 0.000 0.919 4 S CB -0.462 62.733 63.200 -0.009 0.000 0.727 4 S HN 2.531 nan 8.310 nan 0.000 0.538 5 T N 1.076 115.623 114.554 -0.011 0.000 3.088 5 T HA 0.367 4.717 4.350 -0.000 0.000 0.416 5 T C -0.858 173.831 174.700 -0.019 0.000 1.140 5 T CA 0.676 62.769 62.100 -0.012 0.000 1.011 5 T CB -0.986 67.882 68.868 0.001 0.000 1.475 5 T HN 1.917 nan 8.240 nan 0.000 0.423 6 S N 3.316 118.995 115.700 -0.035 0.000 2.745 6 S HA 0.903 5.373 4.470 -0.000 0.000 0.292 6 S C 0.286 174.858 174.600 -0.047 0.000 1.133 6 S CA -0.155 58.015 58.200 -0.050 0.000 0.998 6 S CB 2.087 65.242 63.200 -0.076 0.000 1.087 6 S HN 1.100 nan 8.310 nan 0.000 0.551 7 T N -0.344 114.178 114.554 -0.052 0.000 2.912 7 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 7 T C -1.149 173.548 174.700 -0.006 0.000 1.030 7 T CA -0.736 61.352 62.100 -0.019 0.000 1.020 7 T CB 0.381 69.224 68.868 -0.042 0.000 1.056 7 T HN 0.440 nan 8.240 nan 0.000 0.480 8 F N 3.928 123.863 119.950 -0.025 0.000 2.651 8 F HA 0.466 4.993 4.527 0.000 0.000 0.347 8 F C 0.470 176.253 175.800 -0.028 0.000 1.284 8 F CA 0.206 58.199 58.000 -0.013 0.000 1.175 8 F CB -0.152 38.854 39.000 0.010 0.000 1.542 8 F HN 0.525 nan 8.300 nan 0.000 0.661 9 Q N 2.504 122.376 119.800 0.120 0.000 3.115 9 Q HA 0.018 4.358 4.340 -0.000 0.000 0.195 9 Q C -0.771 175.235 176.000 0.010 0.000 0.832 9 Q CA -0.140 55.705 55.803 0.071 0.000 1.287 9 Q CB 0.115 28.872 28.738 0.033 0.000 1.605 9 Q HN 0.263 nan 8.270 nan 0.000 0.620 10 T N 4.072 118.632 114.554 0.010 0.000 3.185 10 T HA 0.368 4.718 4.350 -0.000 0.000 0.287 10 T C -0.302 174.393 174.700 -0.008 0.000 1.051 10 T CA -0.230 61.862 62.100 -0.013 0.000 1.051 10 T CB -0.187 68.671 68.868 -0.017 0.000 1.034 10 T HN 0.286 nan 8.240 nan 0.000 0.685 11 R N 3.418 123.909 120.500 -0.015 0.000 2.340 11 R HA 0.208 4.548 4.340 -0.000 0.000 0.300 11 R C 0.567 176.859 176.300 -0.014 0.000 1.069 11 R CA -0.493 55.599 56.100 -0.013 0.000 0.984 11 R CB 0.568 30.857 30.300 -0.018 0.000 1.003 11 R HN 0.596 nan 8.270 nan 0.000 0.459 12 R N 3.734 124.227 120.500 -0.010 0.000 2.893 12 R HA 0.025 4.365 4.340 -0.000 0.000 0.243 12 R C -0.393 175.901 176.300 -0.010 0.000 1.481 12 R CA -0.450 55.645 56.100 -0.010 0.000 1.250 12 R CB -0.003 30.293 30.300 -0.007 0.000 1.213 12 R HN 0.352 nan 8.270 nan 0.000 0.609 13 R N 2.810 123.303 120.500 -0.012 0.000 2.853 13 R HA 0.075 4.415 4.340 -0.000 0.000 0.238 13 R C -0.556 175.738 176.300 -0.009 0.000 1.538 13 R CA -0.053 56.040 56.100 -0.011 0.000 1.166 13 R CB -0.112 30.181 30.300 -0.013 0.000 1.201 13 R HN 0.326 nan 8.270 nan 0.000 0.606 14 R N 3.174 123.670 120.500 -0.008 0.000 2.893 14 R HA 0.069 4.409 4.340 -0.000 0.000 0.243 14 R C 0.382 176.678 176.300 -0.006 0.000 1.481 14 R CA -0.271 55.825 56.100 -0.007 0.000 1.250 14 R CB 0.014 30.310 30.300 -0.006 0.000 1.213 14 R HN 0.595 nan 8.270 nan 0.000 0.609 15 L N 1.700 122.919 121.223 -0.007 0.000 3.419 15 L HA -0.414 3.926 4.340 -0.000 0.000 0.211 15 L C 0.070 176.936 176.870 -0.005 0.000 4.425 15 L CA 2.539 57.376 54.840 -0.006 0.000 0.584 15 L CB -0.759 41.297 42.059 -0.005 0.000 3.534 15 L HN 0.688 nan 8.230 nan 0.000 0.751 16 K N 0.960 121.357 120.400 -0.005 0.000 2.034 16 K HA 0.136 4.456 4.320 -0.000 0.000 0.225 16 K C 0.064 176.661 176.600 -0.005 0.000 1.190 16 K CA 0.225 56.510 56.287 -0.005 0.000 1.152 16 K CB -0.109 32.388 32.500 -0.004 0.000 1.300 16 K HN 0.238 nan 8.250 nan 0.000 0.268 17 K N 2.544 122.940 120.400 -0.005 0.000 2.307 17 K HA 0.087 4.407 4.320 -0.000 0.000 0.240 17 K C -1.064 175.533 176.600 -0.005 0.000 1.214 17 K CA -0.344 55.940 56.287 -0.006 0.000 1.149 17 K CB 0.576 33.072 32.500 -0.006 0.000 1.668 17 K HN 0.456 nan 8.250 nan 0.000 0.314 18 V N 4.050 123.961 119.914 -0.004 0.000 2.554 18 V HA 0.317 4.437 4.120 -0.000 0.000 0.258 18 V C -0.913 175.179 176.094 -0.003 0.000 0.919 18 V CA -0.124 62.174 62.300 -0.003 0.000 0.910 18 V CB 0.702 32.523 31.823 -0.003 0.000 1.100 18 V HN 0.710 nan 8.190 nan 0.000 0.491 19 E N 1.980 122.178 120.200 -0.003 0.000 2.749 19 E HA 0.082 4.432 4.350 -0.000 0.000 0.157 19 E C -0.591 176.008 176.600 -0.003 0.000 0.887 19 E CA -0.395 56.004 56.400 -0.003 0.000 1.369 19 E CB -0.040 29.658 29.700 -0.004 0.000 1.005 19 E HN 0.521 nan 8.360 nan 0.000 0.469 20 E N 3.811 124.009 120.200 -0.002 0.000 2.070 20 E HA -0.055 4.295 4.350 -0.000 0.000 0.249 20 E C 0.791 177.390 176.600 -0.000 0.000 1.247 20 E CA 0.524 56.923 56.400 -0.001 0.000 1.009 20 E CB -0.197 29.503 29.700 -0.000 0.000 1.093 20 E HN 0.451 nan 8.360 nan 0.000 0.443 21 E N 2.639 122.839 120.200 -0.001 0.000 2.521 21 E HA -0.123 4.227 4.350 -0.000 0.000 0.265 21 E C 0.519 177.118 176.600 -0.000 0.000 1.291 21 E CA 0.064 56.464 56.400 -0.001 0.000 1.092 21 E CB 0.644 30.343 29.700 -0.002 0.000 0.992 21 E HN 0.363 nan 8.360 nan 0.000 0.492 22 E N 0.836 121.035 120.200 -0.002 0.000 2.302 22 E HA 0.288 4.638 4.350 -0.000 0.000 0.255 22 E C -0.550 176.047 176.600 -0.006 0.000 1.099 22 E CA -0.843 55.556 56.400 -0.003 0.000 0.929 22 E CB 0.419 30.117 29.700 -0.002 0.000 1.203 22 E HN 0.410 nan 8.360 nan 0.000 0.459 23 N N -0.520 118.175 118.700 -0.009 0.000 2.407 23 N HA 0.584 5.324 4.740 -0.000 0.000 0.277 23 N C -1.187 174.312 175.510 -0.018 0.000 0.995 23 N CA -0.417 52.621 53.050 -0.020 0.000 0.903 23 N CB 1.702 40.173 38.487 -0.026 0.000 1.218 23 N HN 0.650 nan 8.380 nan 0.000 0.487 24 A N 0.456 123.263 122.820 -0.020 0.000 2.612 24 A HA 0.699 5.019 4.320 -0.000 0.000 0.293 24 A C -0.468 177.122 177.584 0.009 0.000 1.075 24 A CA -0.687 51.350 52.037 -0.000 0.000 0.680 24 A CB 0.813 19.817 19.000 0.007 0.000 1.279 24 A HN 0.510 nan 8.150 nan 0.000 0.411 25 A N 0.804 123.659 122.820 0.058 0.000 2.478 25 A HA 0.419 4.739 4.320 -0.000 0.000 0.239 25 A C 0.674 178.311 177.584 0.088 0.000 1.480 25 A CA 1.013 53.128 52.037 0.130 0.000 1.308 25 A CB -1.218 17.906 19.000 0.207 0.000 0.899 25 A HN 0.799 nan 8.150 nan 0.000 0.600 26 T N 0.505 115.079 114.554 0.035 0.000 3.251 26 T HA 0.282 4.632 4.350 -0.000 0.000 0.259 26 T C 0.728 175.418 174.700 -0.016 0.000 0.998 26 T CA -0.267 61.840 62.100 0.013 0.000 0.905 26 T CB -0.712 68.157 68.868 0.001 0.000 1.067 26 T HN 0.548 nan 8.240 nan 0.000 0.569 27 L N 0.374 121.591 121.223 -0.010 0.000 3.976 27 L HA -0.229 4.111 4.340 -0.000 0.000 0.418 27 L C 0.153 176.951 176.870 -0.120 0.000 1.177 27 L CA 0.781 55.559 54.840 -0.103 0.000 0.968 27 L CB -1.478 40.447 42.059 -0.224 0.000 1.933 27 L HN 0.501 nan 8.230 nan 0.000 0.976 28 Q N 1.097 120.858 119.800 -0.066 0.000 2.506 28 Q HA 0.539 4.879 4.340 -0.000 0.000 0.242 28 Q C -0.277 175.699 176.000 -0.041 0.000 1.060 28 Q CA -0.261 55.514 55.803 -0.046 0.000 0.826 28 Q CB 1.307 30.029 28.738 -0.028 0.000 1.169 28 Q HN 0.372 nan 8.270 nan 0.000 0.521 29 L N 0.346 121.554 121.223 -0.025 0.000 2.352 29 L HA 0.563 4.903 4.340 -0.000 0.000 0.269 29 L C 1.028 177.949 176.870 0.084 0.000 1.034 29 L CA -1.022 53.821 54.840 0.004 0.000 0.806 29 L CB 0.755 42.822 42.059 0.014 0.000 1.244 29 L HN 0.553 nan 8.230 nan 0.000 0.447 30 G N 0.421 109.298 108.800 0.130 0.000 2.469 30 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.229 30 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.229 30 G C 0.633 175.578 174.900 0.075 0.000 1.222 30 G CA -0.137 45.031 45.100 0.113 0.000 0.861 30 G HN 0.873 nan 8.290 nan 0.000 0.538 31 Q N 0.402 120.208 119.800 0.009 0.000 2.404 31 Q HA -0.222 4.118 4.340 -0.000 0.000 0.214 31 Q C 2.097 178.035 176.000 -0.105 0.000 0.992 31 Q CA 1.619 57.405 55.803 -0.029 0.000 0.899 31 Q CB 0.019 28.738 28.738 -0.033 0.000 0.921 31 Q HN 0.793 nan 8.270 nan 0.000 0.453 32 E N 0.164 120.239 120.200 -0.209 0.000 2.204 32 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 32 E C -0.229 175.830 176.600 -0.902 0.000 0.989 32 E CA 0.803 56.860 56.400 -0.571 0.000 0.824 32 E CB 0.201 29.432 29.700 -0.781 0.000 0.756 32 E HN 0.295 nan 8.360 nan 0.000 0.477 33 F N 1.050 121.000 119.950 -0.001 0.000 2.627 33 F HA 0.343 4.870 4.527 -0.000 0.000 0.329 33 F C 0.064 175.881 175.800 0.028 0.000 1.378 33 F CA -0.733 57.272 58.000 0.009 0.000 1.134 33 F CB 0.230 39.222 39.000 -0.013 0.000 1.229 33 F HN -0.221 nan 8.300 nan 0.000 0.537 34 Q N 0.378 120.228 119.800 0.082 0.000 2.443 34 Q HA 0.136 4.476 4.340 -0.000 0.000 0.232 34 Q C 1.435 177.513 176.000 0.130 0.000 1.026 34 Q CA -0.508 55.347 55.803 0.087 0.000 0.924 34 Q CB 1.301 30.059 28.738 0.034 0.000 1.256 34 Q HN 0.460 nan 8.270 nan 0.000 0.519 35 L N 1.153 122.462 121.223 0.143 0.000 2.079 35 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 35 L C -0.003 176.927 176.870 0.100 0.000 1.081 35 L CA 1.955 56.899 54.840 0.173 0.000 0.752 35 L CB 0.044 42.204 42.059 0.168 0.000 0.896 35 L HN 0.413 nan 8.230 nan 0.000 0.433 36 K N 1.144 121.583 120.400 0.065 0.000 2.347 36 K HA 0.282 4.602 4.320 -0.000 0.000 0.262 36 K C -0.581 176.034 176.600 0.023 0.000 1.052 36 K CA -0.263 56.047 56.287 0.038 0.000 0.946 36 K CB 0.802 33.318 32.500 0.026 0.000 1.220 36 K HN 0.362 nan 8.250 nan 0.000 0.450 37 Q N 2.018 121.830 119.800 0.020 0.000 2.333 37 Q HA 0.593 4.933 4.340 -0.000 0.000 0.266 37 Q C -0.582 175.413 176.000 -0.008 0.000 1.053 37 Q CA -0.987 54.819 55.803 0.005 0.000 0.890 37 Q CB 1.372 30.113 28.738 0.006 0.000 1.337 37 Q HN 0.371 nan 8.270 nan 0.000 0.474 38 I N 1.641 122.204 120.570 -0.012 0.000 2.377 38 I HA 0.302 4.472 4.170 -0.000 0.000 0.293 38 I C -0.518 175.516 176.117 -0.139 0.000 0.987 38 I CA -0.912 60.350 61.300 -0.064 0.000 1.185 38 I CB 1.594 39.569 38.000 -0.041 0.000 1.341 38 I HN 0.701 nan 8.210 nan 0.000 0.455 39 N N 4.099 122.679 118.700 -0.200 0.000 2.530 39 N HA 0.026 4.766 4.740 -0.000 0.000 0.277 39 N C 1.460 176.657 175.510 -0.522 0.000 1.168 39 N CA -0.188 52.736 53.050 -0.210 0.000 0.979 39 N CB 0.660 39.078 38.487 -0.115 0.000 1.141 39 N HN 0.595 nan 8.380 nan 0.000 0.459 40 H N 2.263 120.994 119.070 -0.565 0.000 2.390 40 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 40 H C 0.618 175.619 175.328 -0.544 0.000 1.106 40 H CA 1.883 57.464 56.048 -0.778 0.000 1.297 40 H CB -0.168 29.531 29.762 -0.105 0.000 1.375 40 H HN 0.726 nan 8.280 nan 0.000 0.509 41 Q N 0.470 119.688 119.800 -0.970 0.000 2.368 41 Q HA -0.010 4.330 4.340 -0.000 0.000 0.210 41 Q C 1.397 177.147 176.000 -0.416 0.000 0.982 41 Q CA 1.000 56.370 55.803 -0.722 0.000 0.884 41 Q CB 0.040 28.510 28.738 -0.448 0.000 0.933 41 Q HN 0.873 nan 8.270 nan 0.000 0.460 42 G N 0.427 108.954 108.800 -0.455 0.000 2.176 42 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 42 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 42 G C -0.297 174.487 174.900 -0.194 0.000 0.986 42 G CA -0.039 44.883 45.100 -0.298 0.000 0.643 42 G HN 0.354 nan 8.290 nan 0.000 0.522 43 E N 0.509 120.592 120.200 -0.194 0.000 2.250 43 E HA 0.509 4.859 4.350 -0.000 0.000 0.269 43 E C -0.025 176.515 176.600 -0.101 0.000 1.018 43 E CA -0.701 55.628 56.400 -0.119 0.000 0.873 43 E CB 1.108 30.748 29.700 -0.100 0.000 1.134 43 E HN 0.512 nan 8.360 nan 0.000 0.403 44 E N 1.253 121.416 120.200 -0.061 0.000 2.343 44 E HA 0.206 4.556 4.350 -0.000 0.000 0.269 44 E C -0.421 176.160 176.600 -0.032 0.000 1.047 44 E CA -0.061 56.315 56.400 -0.040 0.000 0.874 44 E CB 1.063 30.750 29.700 -0.022 0.000 1.033 44 E HN 0.341 nan 8.360 nan 0.000 0.409 45 E N 1.645 121.834 120.200 -0.019 0.000 2.335 45 E HA 0.081 4.431 4.350 -0.000 0.000 0.280 45 E C -1.260 175.346 176.600 0.009 0.000 0.918 45 E CA -0.456 55.939 56.400 -0.008 0.000 0.765 45 E CB 1.557 31.250 29.700 -0.012 0.000 1.218 45 E HN 0.412 nan 8.360 nan 0.000 0.425 46 E N 3.067 123.275 120.200 0.013 0.000 2.414 46 E HA -0.004 4.346 4.350 -0.000 0.000 0.263 46 E C 0.235 176.853 176.600 0.030 0.000 1.000 46 E CA -0.296 56.119 56.400 0.024 0.000 0.914 46 E CB 0.620 30.330 29.700 0.016 0.000 0.948 46 E HN 0.361 nan 8.360 nan 0.000 0.444 47 L N 4.286 125.539 121.223 0.049 0.000 2.558 47 L HA -0.119 4.221 4.340 -0.000 0.000 0.301 47 L C -0.253 176.641 176.870 0.041 0.000 1.267 47 L CA 0.979 55.861 54.840 0.070 0.000 0.854 47 L CB 0.191 42.309 42.059 0.099 0.000 1.103 47 L HN 0.510 nan 8.230 nan 0.000 0.522 48 I N 4.707 125.313 120.570 0.059 0.000 2.371 48 I HA 0.252 4.422 4.170 -0.000 0.000 0.282 48 I C 0.309 176.447 176.117 0.035 0.000 1.031 48 I CA -0.491 60.830 61.300 0.036 0.000 1.180 48 I CB 0.718 38.742 38.000 0.039 0.000 1.336 48 I HN 0.663 nan 8.210 nan 0.000 0.467 49 A N 8.264 131.092 122.820 0.013 0.000 2.252 49 A HA 0.688 5.008 4.320 -0.000 0.000 0.309 49 A C -0.380 177.212 177.584 0.013 0.000 1.285 49 A CA -0.436 51.615 52.037 0.023 0.000 0.900 49 A CB 0.503 19.509 19.000 0.009 0.000 1.157 49 A HN 0.672 nan 8.150 nan 0.000 0.536 50 L N 2.918 124.156 121.223 0.025 0.000 2.309 50 L HA 0.368 4.708 4.340 -0.000 0.000 0.282 50 L C -0.302 176.582 176.870 0.025 0.000 1.036 50 L CA -0.877 53.973 54.840 0.016 0.000 0.806 50 L CB 1.766 43.838 42.059 0.022 0.000 1.220 50 L HN 0.935 nan 8.230 nan 0.000 0.429 51 N N 2.955 121.661 118.700 0.011 0.000 2.456 51 N HA 0.483 5.223 4.740 -0.000 0.000 0.296 51 N C -0.464 175.081 175.510 0.059 0.000 1.102 51 N CA -0.818 52.248 53.050 0.026 0.000 0.924 51 N CB 0.986 39.477 38.487 0.005 0.000 1.186 51 N HN 0.401 nan 8.380 nan 0.000 0.492 52 L N 0.849 122.127 121.223 0.092 0.000 2.557 52 L HA -0.232 4.108 4.340 -0.000 0.000 0.308 52 L C 1.372 178.319 176.870 0.129 0.000 1.283 52 L CA 1.349 56.260 54.840 0.119 0.000 0.847 52 L CB -0.128 42.002 42.059 0.118 0.000 1.088 52 L HN 1.169 nan 8.230 nan 0.000 0.537 53 S N -0.602 115.177 115.700 0.132 0.000 1.552 53 S HA -0.428 4.042 4.470 -0.000 0.000 0.237 53 S C 1.433 176.089 174.600 0.094 0.000 0.756 53 S CA 1.294 59.585 58.200 0.151 0.000 1.349 53 S CB -1.271 62.093 63.200 0.274 0.000 1.675 53 S HN 0.912 nan 8.310 nan 0.000 0.517 54 E N 2.611 122.839 120.200 0.045 0.000 2.265 54 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 54 E C 2.097 178.704 176.600 0.011 0.000 0.996 54 E CA 1.274 57.664 56.400 -0.016 0.000 0.832 54 E CB -0.611 29.049 29.700 -0.068 0.000 0.756 54 E HN 0.937 nan 8.360 nan 0.000 0.491 55 A N 1.461 124.303 122.820 0.037 0.000 1.878 55 A HA -0.049 4.271 4.320 -0.000 0.000 0.213 55 A C 2.201 179.814 177.584 0.048 0.000 1.192 55 A CA 0.911 52.973 52.037 0.041 0.000 0.619 55 A CB -0.435 18.598 19.000 0.055 0.000 0.837 55 A HN 0.221 nan 8.150 nan 0.000 0.446 56 R N -0.119 120.421 120.500 0.067 0.000 2.170 56 R HA -0.116 4.224 4.340 -0.000 0.000 0.242 56 R C 1.557 177.886 176.300 0.048 0.000 1.145 56 R CA 1.466 57.606 56.100 0.067 0.000 0.984 56 R CB -0.340 30.011 30.300 0.086 0.000 0.869 56 R HN 0.547 nan 8.270 nan 0.000 0.455 57 L N -0.607 120.640 121.223 0.040 0.000 2.102 57 L HA -0.066 4.274 4.340 -0.000 0.000 0.202 57 L C 2.402 179.282 176.870 0.017 0.000 1.076 57 L CA 0.458 55.314 54.840 0.026 0.000 0.761 57 L CB -0.365 41.706 42.059 0.019 0.000 0.921 57 L HN 0.020 nan 8.230 nan 0.000 0.444 58 V N 0.633 120.557 119.914 0.015 0.000 2.255 58 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 58 V C 2.376 178.477 176.094 0.013 0.000 1.051 58 V CA 1.959 64.266 62.300 0.012 0.000 1.018 58 V CB -0.315 31.515 31.823 0.012 0.000 0.641 58 V HN 0.264 nan 8.190 nan 0.000 0.445 59 I N -0.304 120.277 120.570 0.018 0.000 2.039 59 I HA -0.341 3.829 4.170 -0.000 0.000 0.233 59 I C 2.654 178.777 176.117 0.009 0.000 1.040 59 I CA 2.270 63.579 61.300 0.015 0.000 1.308 59 I CB -0.579 37.434 38.000 0.022 0.000 1.035 59 I HN 0.278 nan 8.210 nan 0.000 0.392 60 K N 0.705 121.114 120.400 0.014 0.000 2.144 60 K HA -0.316 4.004 4.320 -0.000 0.000 0.209 60 K C 2.049 178.651 176.600 0.004 0.000 1.047 60 K CA 2.194 58.486 56.287 0.009 0.000 0.927 60 K CB -0.188 32.321 32.500 0.015 0.000 0.716 60 K HN 0.374 nan 8.250 nan 0.000 0.454 61 E N -0.558 119.645 120.200 0.007 0.000 2.047 61 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 61 E C 1.750 178.351 176.600 0.003 0.000 0.987 61 E CA 1.069 57.472 56.400 0.005 0.000 0.799 61 E CB -0.099 29.605 29.700 0.006 0.000 0.752 61 E HN 0.440 nan 8.360 nan 0.000 0.449 62 A N 1.233 124.054 122.820 0.002 0.000 1.970 62 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 62 A C 2.125 179.704 177.584 -0.009 0.000 1.170 62 A CA 0.345 52.383 52.037 0.001 0.000 0.645 62 A CB -0.350 18.652 19.000 0.003 0.000 0.816 62 A HN 0.340 nan 8.150 nan 0.000 0.447 63 L N -0.050 121.164 121.223 -0.016 0.000 2.191 63 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 63 L C 2.306 179.151 176.870 -0.042 0.000 1.103 63 L CA 1.443 56.261 54.840 -0.036 0.000 0.769 63 L CB -0.570 41.472 42.059 -0.029 0.000 0.908 63 L HN 0.283 nan 8.230 nan 0.000 0.438 64 V N -0.673 119.228 119.914 -0.021 0.000 2.341 64 V HA -0.134 3.986 4.120 -0.000 0.000 0.240 64 V C 2.097 178.189 176.094 -0.003 0.000 1.035 64 V CA 0.849 63.140 62.300 -0.014 0.000 1.033 64 V CB -0.248 31.572 31.823 -0.005 0.000 0.678 64 V HN 0.335 nan 8.190 nan 0.000 0.464 65 E N -0.177 120.027 120.200 0.006 0.000 2.501 65 E HA -0.220 4.130 4.350 -0.000 0.000 0.203 65 E C 2.137 178.757 176.600 0.033 0.000 1.072 65 E CA 0.454 56.865 56.400 0.019 0.000 0.885 65 E CB -0.026 29.684 29.700 0.018 0.000 0.813 65 E HN 0.368 nan 8.360 nan 0.000 0.556 66 R N 0.619 121.131 120.500 0.019 0.000 2.105 66 R HA 0.042 4.382 4.340 -0.000 0.000 0.214 66 R C 2.257 178.590 176.300 0.055 0.000 1.091 66 R CA 0.067 56.191 56.100 0.040 0.000 1.007 66 R CB 0.114 30.395 30.300 -0.031 0.000 0.912 66 R HN -0.061 nan 8.270 nan 0.000 0.450 67 R N 0.810 121.301 120.500 -0.014 0.000 2.200 67 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 67 R C 1.746 178.102 176.300 0.092 0.000 1.127 67 R CA 1.263 57.366 56.100 0.005 0.000 0.989 67 R CB 0.046 30.331 30.300 -0.025 0.000 0.869 67 R HN 0.248 nan 8.270 nan 0.000 0.459 68 R N -0.638 119.909 120.500 0.078 0.000 2.055 68 R HA 0.040 4.380 4.340 -0.000 0.000 0.226 68 R C 2.066 178.425 176.300 0.098 0.000 1.135 68 R CA 1.175 57.320 56.100 0.074 0.000 0.959 68 R CB -0.199 30.130 30.300 0.048 0.000 0.854 68 R HN 0.100 nan 8.270 nan 0.000 0.431 69 A N -0.157 122.732 122.820 0.116 0.000 2.235 69 A HA -0.037 4.283 4.320 -0.000 0.000 0.208 69 A C 1.237 178.909 177.584 0.146 0.000 1.172 69 A CA 0.570 52.671 52.037 0.106 0.000 0.786 69 A CB -0.304 18.753 19.000 0.095 0.000 0.804 69 A HN 0.240 nan 8.150 nan 0.000 0.479 70 F N -0.544 119.408 119.950 0.003 0.000 2.727 70 F HA 0.264 4.791 4.527 -0.000 0.000 0.302 70 F C 1.555 177.357 175.800 0.003 0.000 1.097 70 F CA 0.735 58.738 58.000 0.004 0.000 1.330 70 F CB 0.442 39.444 39.000 0.004 0.000 1.084 70 F HN 0.085 nan 8.300 nan 0.000 0.578 71 K N -1.162 119.314 120.400 0.127 0.000 2.477 71 K HA 0.204 4.524 4.320 -0.000 0.000 0.208 71 K C 1.624 178.242 176.600 0.030 0.000 1.117 71 K CA -0.091 56.236 56.287 0.068 0.000 1.039 71 K CB 0.669 33.216 32.500 0.078 0.000 0.937 71 K HN 0.077 nan 8.250 nan 0.000 0.570 72 R N 0.541 121.054 120.500 0.021 0.000 2.127 72 R HA -0.001 4.339 4.340 -0.000 0.000 0.217 72 R C 1.420 177.712 176.300 -0.013 0.000 1.074 72 R CA 1.390 57.494 56.100 0.008 0.000 0.991 72 R CB 0.198 30.504 30.300 0.010 0.000 0.895 72 R HN 0.000 nan 8.270 nan 0.000 0.450 73 S N -0.217 115.461 115.700 -0.037 0.000 2.506 73 S HA 0.112 4.582 4.470 -0.000 0.000 0.245 73 S C 0.863 175.421 174.600 -0.069 0.000 1.088 73 S CA -0.524 57.640 58.200 -0.059 0.000 1.099 73 S CB 1.141 64.288 63.200 -0.088 0.000 0.805 73 S HN 0.060 nan 8.310 nan 0.000 0.461 74 Q N 1.542 121.319 119.800 -0.037 0.000 2.350 74 Q HA 0.347 4.687 4.340 -0.000 0.000 0.225 74 Q C 1.561 177.553 176.000 -0.014 0.000 0.878 74 Q CA 0.820 56.608 55.803 -0.024 0.000 0.935 74 Q CB 0.088 28.830 28.738 0.006 0.000 1.099 74 Q HN 0.555 nan 8.270 nan 0.000 0.527 75 K N -0.327 120.066 120.400 -0.012 0.000 2.098 75 K HA 0.107 4.427 4.320 -0.000 0.000 0.203 75 K C 0.534 177.127 176.600 -0.012 0.000 1.051 75 K CA 0.663 56.946 56.287 -0.007 0.000 0.957 75 K CB 0.413 32.910 32.500 -0.004 0.000 0.738 75 K HN -0.054 nan 8.250 nan 0.000 0.447 119 R N 1.560 121.871 120.500 -0.316 0.000 3.902 119 R HA -0.336 4.004 4.340 -0.000 0.000 0.356 119 R C 1.304 177.526 176.300 -0.130 0.000 0.284 119 R CA 2.609 58.528 56.100 -0.303 0.000 1.171 119 R CB -1.173 28.886 30.300 -0.401 0.000 0.939 119 R HN 0.571 nan 8.270 nan 0.000 0.580 120 E N 0.565 120.708 120.200 -0.095 0.000 2.396 120 E HA -0.172 4.178 4.350 -0.000 0.000 0.200 120 E C 1.535 178.109 176.600 -0.043 0.000 1.023 120 E CA 1.385 57.756 56.400 -0.048 0.000 0.857 120 E CB 0.066 29.745 29.700 -0.036 0.000 0.775 120 E HN 0.372 nan 8.360 nan 0.000 0.525 121 K N 0.060 120.424 120.400 -0.060 0.000 2.137 121 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 121 K C 1.901 178.479 176.600 -0.038 0.000 1.052 121 K CA 0.773 57.032 56.287 -0.046 0.000 0.961 121 K CB 0.096 32.564 32.500 -0.054 0.000 0.741 121 K HN 0.053 nan 8.250 nan 0.000 0.452 122 E N 0.931 121.103 120.200 -0.047 0.000 2.482 122 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 122 E C 1.663 178.255 176.600 -0.012 0.000 1.047 122 E CA 0.098 56.480 56.400 -0.030 0.000 0.869 122 E CB 0.191 29.870 29.700 -0.034 0.000 0.836 122 E HN 0.228 nan 8.360 nan 0.000 0.520 123 L N 0.375 121.591 121.223 -0.012 0.000 2.109 123 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 123 L C 2.519 179.390 176.870 0.003 0.000 1.086 123 L CA 1.183 56.026 54.840 0.004 0.000 0.760 123 L CB -0.207 41.855 42.059 0.006 0.000 0.910 123 L HN 0.230 nan 8.230 nan 0.000 0.437 124 E N -0.200 119.997 120.200 -0.005 0.000 2.122 124 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 124 E C 2.239 178.836 176.600 -0.005 0.000 0.977 124 E CA 0.995 57.392 56.400 -0.004 0.000 0.820 124 E CB 0.222 29.918 29.700 -0.007 0.000 0.770 124 E HN 0.411 nan 8.360 nan 0.000 0.462 125 S N 0.199 115.894 115.700 -0.008 0.000 2.423 125 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 125 S C 1.895 176.492 174.600 -0.006 0.000 1.014 125 S CA 0.540 58.735 58.200 -0.009 0.000 0.965 125 S CB -0.151 63.042 63.200 -0.012 0.000 0.785 125 S HN 0.310 nan 8.310 nan 0.000 0.495 126 I N 1.094 121.662 120.570 -0.002 0.000 3.228 126 I HA 0.040 4.210 4.170 -0.000 0.000 0.279 126 I C 1.219 177.335 176.117 -0.001 0.000 1.221 126 I CA 0.476 61.776 61.300 0.000 0.000 1.458 126 I CB -0.014 37.991 38.000 0.010 0.000 1.105 126 I HN 0.165 nan 8.210 nan 0.000 0.445 127 D N 0.224 120.625 120.400 0.001 0.000 2.312 127 D HA -0.090 4.550 4.640 -0.000 0.000 0.211 127 D C 2.134 178.431 176.300 -0.006 0.000 0.964 127 D CA 0.887 54.888 54.000 0.001 0.000 0.877 127 D CB 0.291 41.094 40.800 0.004 0.000 0.924 127 D HN 0.131 nan 8.370 nan 0.000 0.515 128 V N 0.450 120.358 119.914 -0.009 0.000 2.426 128 V HA -0.079 4.041 4.120 -0.000 0.000 0.242 128 V C 2.170 178.251 176.094 -0.022 0.000 1.036 128 V CA 0.467 62.760 62.300 -0.012 0.000 1.044 128 V CB -0.339 31.479 31.823 -0.009 0.000 0.688 128 V HN 0.140 nan 8.190 nan 0.000 0.462 129 L N -0.255 120.954 121.223 -0.023 0.000 2.447 129 L HA -0.115 4.225 4.340 -0.000 0.000 0.225 129 L C 1.816 178.655 176.870 -0.053 0.000 1.148 129 L CA 1.740 56.558 54.840 -0.036 0.000 0.808 129 L CB -0.564 41.478 42.059 -0.028 0.000 0.928 129 L HN 0.211 nan 8.230 nan 0.000 0.448 130 L N -1.129 120.069 121.223 -0.041 0.000 2.121 130 L HA -0.002 4.338 4.340 -0.000 0.000 0.200 130 L C 1.569 178.406 176.870 -0.055 0.000 1.077 130 L CA 0.465 55.278 54.840 -0.046 0.000 0.766 130 L CB -0.346 41.698 42.059 -0.025 0.000 0.931 130 L HN 0.137 nan 8.230 nan 0.000 0.452 131 E N 0.629 120.808 120.200 -0.036 0.000 2.385 131 E HA -0.128 4.222 4.350 -0.000 0.000 0.201 131 E C 0.623 177.201 176.600 -0.037 0.000 1.250 131 E CA 0.132 56.514 56.400 -0.029 0.000 1.104 131 E CB 0.043 29.734 29.700 -0.014 0.000 1.174 131 E HN 0.533 nan 8.360 nan 0.000 0.461 132 Q N -1.639 118.119 119.800 -0.070 0.000 2.106 132 Q HA 0.002 4.342 4.340 -0.000 0.000 0.230 132 Q C 1.169 177.042 176.000 -0.212 0.000 0.720 132 Q CA 0.720 56.472 55.803 -0.085 0.000 0.899 132 Q CB 1.061 29.764 28.738 -0.059 0.000 1.232 132 Q HN 0.285 nan 8.270 nan 0.000 0.461 133 T N -1.782 112.617 114.554 -0.259 0.000 3.275 133 T HA 0.309 4.659 4.350 -0.000 0.000 0.298 133 T C 0.275 174.783 174.700 -0.321 0.000 0.988 133 T CA -0.168 61.655 62.100 -0.461 0.000 0.936 133 T CB 0.638 69.276 68.868 -0.384 0.000 1.159 133 T HN -0.128 nan 8.240 nan 0.000 0.519 134 T N -0.028 114.413 114.554 -0.189 0.000 2.910 134 T HA 0.623 4.973 4.350 -0.000 0.000 0.287 134 T C 1.455 176.115 174.700 -0.065 0.000 1.050 134 T CA -0.287 61.749 62.100 -0.107 0.000 1.011 134 T CB 1.469 70.298 68.868 -0.066 0.000 1.195 134 T HN 0.092 nan 8.240 nan 0.000 0.540 135 G N -0.800 107.982 108.800 -0.031 0.000 2.484 135 G HA2 0.306 4.266 3.960 -0.000 0.000 0.218 135 G HA3 0.306 4.266 3.960 -0.000 0.000 0.218 135 G C 1.304 176.201 174.900 -0.005 0.000 1.130 135 G CA 0.750 45.847 45.100 -0.006 0.000 0.784 135 G HN 1.388 nan 8.290 nan 0.000 0.543 136 G N 0.876 109.668 108.800 -0.013 0.000 2.363 136 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.238 136 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.238 136 G C 1.132 176.031 174.900 -0.002 0.000 1.062 136 G CA 0.833 45.928 45.100 -0.008 0.000 0.629 136 G HN 0.857 nan 8.290 nan 0.000 0.514 137 N N 0.429 119.129 118.700 0.000 0.000 2.336 137 N HA 0.067 4.807 4.740 -0.000 0.000 0.189 137 N C 0.787 176.298 175.510 0.001 0.000 1.113 137 N CA 0.190 53.242 53.050 0.002 0.000 0.858 137 N CB 0.011 38.501 38.487 0.005 0.000 0.970 137 N HN 0.323 nan 8.380 nan 0.000 0.471 138 N N 2.357 121.056 118.700 -0.002 0.000 3.259 138 N HA -0.011 4.729 4.740 -0.000 0.000 0.308 138 N C 0.623 176.132 175.510 -0.002 0.000 1.334 138 N CA -0.054 52.994 53.050 -0.003 0.000 1.202 138 N CB 0.376 38.860 38.487 -0.006 0.000 1.485 138 N HN 0.333 nan 8.380 nan 0.000 0.549 139 K N -0.576 119.824 120.400 -0.001 0.000 2.366 139 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 139 K C 0.785 177.385 176.600 -0.000 0.000 1.045 139 K CA 1.398 57.686 56.287 0.001 0.000 0.934 139 K CB 0.174 32.675 32.500 0.002 0.000 0.746 139 K HN 0.088 nan 8.250 nan 0.000 0.470 140 D N 0.610 121.006 120.400 -0.005 0.000 2.085 140 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 140 D C 1.688 177.984 176.300 -0.006 0.000 0.981 140 D CA 0.911 54.904 54.000 -0.012 0.000 0.834 140 D CB -0.446 40.344 40.800 -0.017 0.000 0.992 140 D HN 0.157 nan 8.370 nan 0.000 0.457 141 L N 1.197 122.418 121.223 -0.003 0.000 2.187 141 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 141 L C 1.918 178.796 176.870 0.014 0.000 1.100 141 L CA 1.638 56.481 54.840 0.004 0.000 0.765 141 L CB -0.282 41.776 42.059 -0.001 0.000 0.904 141 L HN -0.077 nan 8.230 nan 0.000 0.437 142 K N -0.892 119.515 120.400 0.012 0.000 2.025 142 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 142 K C 1.857 178.479 176.600 0.038 0.000 1.049 142 K CA 1.416 57.715 56.287 0.021 0.000 0.933 142 K CB -0.085 32.425 32.500 0.016 0.000 0.714 142 K HN 0.401 nan 8.250 nan 0.000 0.438 143 N N -0.031 118.688 118.700 0.032 0.000 2.331 143 N HA -0.084 4.656 4.740 -0.000 0.000 0.180 143 N C 1.508 177.056 175.510 0.064 0.000 1.019 143 N CA 1.188 54.265 53.050 0.045 0.000 0.881 143 N CB -0.050 38.446 38.487 0.015 0.000 0.972 143 N HN 0.170 nan 8.380 nan 0.000 0.435 144 T N 1.077 115.655 114.554 0.040 0.000 2.904 144 T HA 0.042 4.392 4.350 -0.000 0.000 0.267 144 T C 1.869 176.640 174.700 0.119 0.000 1.059 144 T CA 0.668 62.801 62.100 0.054 0.000 1.137 144 T CB 0.096 68.974 68.868 0.018 0.000 0.879 144 T HN 0.096 nan 8.240 nan 0.000 0.467 145 M N 1.152 120.806 119.600 0.091 0.000 2.349 145 M HA 0.118 4.598 4.480 -0.000 0.000 0.266 145 M C 2.180 178.551 176.300 0.119 0.000 1.076 145 M CA 1.005 56.361 55.300 0.094 0.000 1.126 145 M CB -0.961 31.673 32.600 0.057 0.000 1.392 145 M HN 0.321 nan 8.290 nan 0.000 0.440 146 Q N -1.025 118.854 119.800 0.131 0.000 1.990 146 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 146 Q C 2.114 178.250 176.000 0.227 0.000 0.980 146 Q CA 1.735 57.628 55.803 0.150 0.000 0.832 146 Q CB -0.551 28.270 28.738 0.139 0.000 0.897 146 Q HN 0.530 nan 8.270 nan 0.000 0.427 147 Y N 1.391 121.759 120.300 0.114 0.000 2.081 147 Y HA -0.242 4.308 4.550 0.000 0.000 0.280 147 Y C 1.952 177.942 175.900 0.149 0.000 1.163 147 Y CA 1.403 59.569 58.100 0.109 0.000 1.135 147 Y CB -0.274 38.124 38.460 -0.103 0.000 0.970 147 Y HN 0.048 nan 8.280 nan 0.000 0.498 148 L N -0.579 120.822 121.223 0.296 0.000 2.353 148 L HA -0.179 4.161 4.340 -0.000 0.000 0.220 148 L C 2.104 179.050 176.870 0.127 0.000 1.133 148 L CA 1.808 56.761 54.840 0.188 0.000 0.798 148 L CB -0.327 41.848 42.059 0.193 0.000 0.922 148 L HN 0.374 nan 8.230 nan 0.000 0.445 149 T N -1.674 112.961 114.554 0.135 0.000 3.014 149 T HA 0.018 4.368 4.350 -0.000 0.000 0.250 149 T C 1.565 176.348 174.700 0.138 0.000 1.060 149 T CA 0.150 62.320 62.100 0.117 0.000 1.040 149 T CB 0.164 69.083 68.868 0.086 0.000 0.971 149 T HN 0.308 nan 8.240 nan 0.000 0.497 150 N N 0.547 119.344 118.700 0.162 0.000 2.182 150 N HA 0.061 4.801 4.740 -0.000 0.000 0.186 150 N C 0.738 176.255 175.510 0.011 0.000 1.036 150 N CA 0.997 54.108 53.050 0.102 0.000 0.850 150 N CB -0.165 38.368 38.487 0.077 0.000 1.010 150 N HN 0.335 nan 8.380 nan 0.000 0.432 151 F N 1.883 121.698 119.950 -0.225 0.000 2.725 151 F HA 0.204 4.731 4.527 -0.000 0.000 0.303 151 F C 0.880 176.580 175.800 -0.167 0.000 1.167 151 F CA -0.363 57.475 58.000 -0.271 0.000 1.403 151 F CB -0.789 37.916 39.000 -0.491 0.000 1.077 151 F HN -0.292 nan 8.300 nan 0.000 0.537 152 S N 0.564 116.328 115.700 0.107 0.000 2.562 152 S HA 0.152 4.622 4.470 -0.000 0.000 0.281 152 S C 1.388 176.030 174.600 0.071 0.000 1.333 152 S CA -0.634 57.646 58.200 0.133 0.000 1.052 152 S CB 1.427 64.733 63.200 0.176 0.000 0.884 152 S HN 0.417 nan 8.310 nan 0.000 0.506 153 R N 0.344 120.906 120.500 0.104 0.000 2.362 153 R HA 0.283 4.623 4.340 -0.000 0.000 0.227 153 R C -1.064 174.844 176.300 -0.653 0.000 0.905 153 R CA 0.287 56.239 56.100 -0.248 0.000 1.067 153 R CB 0.166 30.314 30.300 -0.253 0.000 1.078 153 R HN 0.575 nan 8.270 nan 0.000 0.516 154 F N -2.366 117.624 119.950 0.067 0.000 2.711 154 F HA 0.401 4.928 4.527 -0.000 0.000 0.313 154 F C 0.775 176.622 175.800 0.077 0.000 1.141 154 F CA -1.068 56.972 58.000 0.066 0.000 0.941 154 F CB 1.158 40.180 39.000 0.037 0.000 1.349 154 F HN -0.353 nan 8.300 nan 0.000 0.464 155 R N -0.537 120.111 120.500 0.246 0.000 2.492 155 R HA 0.222 4.562 4.340 -0.000 0.000 0.219 155 R C -0.825 175.538 176.300 0.104 0.000 0.886 155 R CA 0.092 56.274 56.100 0.135 0.000 1.003 155 R CB 0.480 30.824 30.300 0.074 0.000 1.345 155 R HN 0.608 nan 8.270 nan 0.000 0.631 156 D N 0.895 121.367 120.400 0.120 0.000 2.210 156 D HA 0.020 4.660 4.640 -0.000 0.000 0.249 156 D C -0.040 176.289 176.300 0.048 0.000 1.062 156 D CA -0.011 54.033 54.000 0.073 0.000 0.891 156 D CB 2.213 43.054 40.800 0.069 0.000 1.186 156 D HN 0.044 nan 8.370 nan 0.000 0.432 157 Q N 1.260 121.074 119.800 0.024 0.000 2.444 157 Q HA -0.052 4.288 4.340 -0.000 0.000 0.206 157 Q C 0.909 176.905 176.000 -0.008 0.000 0.948 157 Q CA 1.165 56.968 55.803 0.001 0.000 0.946 157 Q CB 0.308 29.047 28.738 0.002 0.000 1.027 157 Q HN 0.483 nan 8.270 nan 0.000 0.513 158 E N -1.248 118.957 120.200 0.007 0.000 2.065 158 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 158 E C 1.861 178.462 176.600 0.002 0.000 0.960 158 E CA 1.308 57.711 56.400 0.005 0.000 0.824 158 E CB -0.055 29.655 29.700 0.017 0.000 0.793 158 E HN 0.536 nan 8.360 nan 0.000 0.459 159 T N 0.343 114.917 114.554 0.034 0.000 2.607 159 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 159 T C 2.162 176.826 174.700 -0.060 0.000 1.049 159 T CA 1.573 63.713 62.100 0.066 0.000 1.162 159 T CB -0.950 68.037 68.868 0.198 0.000 0.863 159 T HN -0.034 nan 8.240 nan 0.000 0.424 160 V N 1.997 121.824 119.914 -0.145 0.000 2.688 160 V HA -0.015 4.105 4.120 -0.000 0.000 0.256 160 V C 2.972 178.935 176.094 -0.219 0.000 1.084 160 V CA 1.601 63.692 62.300 -0.349 0.000 1.103 160 V CB -1.532 30.144 31.823 -0.245 0.000 0.688 160 V HN 0.758 nan 8.190 nan 0.000 0.480 161 G N -0.423 108.308 108.800 -0.115 0.000 2.396 161 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.214 161 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.214 161 G C 1.749 176.605 174.900 -0.073 0.000 1.166 161 G CA 0.833 45.886 45.100 -0.078 0.000 0.793 161 G HN 0.580 nan 8.290 nan 0.000 0.533 162 A N 0.399 123.184 122.820 -0.060 0.000 1.898 162 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 162 A C 2.597 180.147 177.584 -0.056 0.000 1.181 162 A CA 1.764 53.779 52.037 -0.037 0.000 0.620 162 A CB -0.700 18.297 19.000 -0.005 0.000 0.819 162 A HN 0.250 nan 8.150 nan 0.000 0.442 163 V N 0.644 120.492 119.914 -0.110 0.000 2.250 163 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 163 V C 2.438 178.464 176.094 -0.113 0.000 1.060 163 V CA 2.368 64.584 62.300 -0.140 0.000 1.030 163 V CB -0.906 30.680 31.823 -0.395 0.000 0.643 163 V HN 0.590 nan 8.190 nan 0.000 0.445 164 I N -0.544 119.946 120.570 -0.132 0.000 2.179 164 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 164 I C 2.780 178.863 176.117 -0.057 0.000 1.088 164 I CA 1.726 62.970 61.300 -0.092 0.000 1.357 164 I CB -0.582 37.364 38.000 -0.091 0.000 1.051 164 I HN 0.380 nan 8.210 nan 0.000 0.409 165 Q N 0.294 120.065 119.800 -0.048 0.000 2.077 165 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 165 Q C 2.257 178.243 176.000 -0.023 0.000 0.989 165 Q CA 1.743 57.529 55.803 -0.030 0.000 0.853 165 Q CB -0.342 28.383 28.738 -0.023 0.000 0.907 165 Q HN 0.387 nan 8.270 nan 0.000 0.418 166 L N 0.806 122.016 121.223 -0.022 0.000 1.932 166 L HA -0.200 4.140 4.340 -0.000 0.000 0.217 166 L C 2.083 178.946 176.870 -0.013 0.000 1.077 166 L CA 1.734 56.567 54.840 -0.012 0.000 0.765 166 L CB -0.820 41.236 42.059 -0.005 0.000 0.888 166 L HN 0.208 nan 8.230 nan 0.000 0.433 167 L N -0.465 120.746 121.223 -0.019 0.000 2.197 167 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 167 L C 1.554 178.414 176.870 -0.018 0.000 1.095 167 L CA 1.210 56.039 54.840 -0.018 0.000 0.764 167 L CB -0.707 41.334 42.059 -0.028 0.000 0.897 167 L HN 0.310 nan 8.230 nan 0.000 0.436 168 K N 0.274 120.661 120.400 -0.021 0.000 3.100 168 K HA 0.062 4.382 4.320 -0.000 0.000 0.256 168 K C 0.758 177.352 176.600 -0.009 0.000 1.146 168 K CA 0.190 56.467 56.287 -0.017 0.000 1.233 168 K CB 0.039 32.525 32.500 -0.022 0.000 1.226 168 K HN 0.280 nan 8.250 nan 0.000 0.442 169 S N -2.855 112.842 115.700 -0.004 0.000 2.993 169 S HA 0.015 4.485 4.470 -0.000 0.000 0.257 169 S C 1.148 175.750 174.600 0.004 0.000 0.997 169 S CA -0.541 57.659 58.200 -0.000 0.000 1.191 169 S CB 0.409 63.608 63.200 -0.001 0.000 1.143 169 S HN 0.151 nan 8.310 nan 0.000 0.655 170 T N 0.331 114.888 114.554 0.005 0.000 2.852 170 T HA 0.462 4.812 4.350 -0.000 0.000 0.256 170 T C 1.808 176.517 174.700 0.016 0.000 1.038 170 T CA 0.941 63.047 62.100 0.010 0.000 1.141 170 T CB -0.662 68.212 68.868 0.010 0.000 0.869 170 T HN 1.243 nan 8.240 nan 0.000 0.439 171 G N 1.054 109.866 108.800 0.019 0.000 2.179 171 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 171 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 171 G C 0.023 174.949 174.900 0.044 0.000 0.990 171 G CA -0.287 44.830 45.100 0.028 0.000 0.646 171 G HN 0.508 nan 8.290 nan 0.000 0.517 172 L N 0.960 122.208 121.223 0.041 0.000 2.461 172 L HA 0.369 4.709 4.340 -0.000 0.000 0.272 172 L C 1.265 178.189 176.870 0.090 0.000 1.197 172 L CA -0.788 54.090 54.840 0.064 0.000 0.836 172 L CB 0.457 42.539 42.059 0.039 0.000 1.105 172 L HN 0.385 nan 8.230 nan 0.000 0.477 173 H N 4.412 123.507 119.070 0.042 0.000 2.848 173 H HA 0.053 4.609 4.556 -0.000 0.000 0.341 173 H C -1.881 173.493 175.328 0.078 0.000 1.060 173 H CA -1.152 54.936 56.048 0.067 0.000 1.444 173 H CB 0.989 30.807 29.762 0.093 0.000 1.446 173 H HN 0.256 nan 8.280 nan 0.000 0.583 174 P HA -0.211 nan 4.420 nan 0.000 0.218 174 P C 1.029 178.204 177.300 -0.209 0.000 1.146 174 P CA 1.162 64.063 63.100 -0.332 0.000 0.820 174 P CB -0.058 31.471 31.700 -0.285 0.000 0.778 175 F N 0.714 120.387 119.950 -0.462 0.000 2.163 175 F HA -0.095 4.432 4.527 0.000 0.000 0.297 175 F C 1.867 177.677 175.800 0.015 0.000 1.094 175 F CA 1.310 59.270 58.000 -0.067 0.000 1.290 175 F CB -0.631 38.475 39.000 0.176 0.000 1.017 175 F HN -0.065 nan 8.300 nan 0.000 0.483 176 E N -0.106 120.066 120.200 -0.048 0.000 2.015 176 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 176 E C 2.273 178.783 176.600 -0.150 0.000 0.991 176 E CA 1.715 58.026 56.400 -0.148 0.000 0.802 176 E CB -0.702 29.005 29.700 0.012 0.000 0.759 176 E HN 0.214 nan 8.360 nan 0.000 0.447 177 V N 1.921 121.786 119.914 -0.083 0.000 2.313 177 V HA -0.379 3.741 4.120 -0.000 0.000 0.253 177 V C 2.345 178.386 176.094 -0.089 0.000 1.070 177 V CA 2.103 64.360 62.300 -0.071 0.000 1.057 177 V CB -1.018 30.769 31.823 -0.061 0.000 0.653 177 V HN 0.378 nan 8.190 nan 0.000 0.450 178 A N -0.881 121.870 122.820 -0.115 0.000 1.835 178 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 178 A C 2.173 179.678 177.584 -0.131 0.000 1.199 178 A CA 1.699 53.676 52.037 -0.101 0.000 0.615 178 A CB -0.645 18.315 19.000 -0.067 0.000 0.838 178 A HN 0.505 nan 8.150 nan 0.000 0.444 179 Q N -0.182 119.458 119.800 -0.266 0.000 2.133 179 Q HA -0.201 4.139 4.340 -0.000 0.000 0.208 179 Q C 2.127 178.058 176.000 -0.115 0.000 0.991 179 Q CA 1.555 57.212 55.803 -0.243 0.000 0.867 179 Q CB -0.634 27.859 28.738 -0.408 0.000 0.911 179 Q HN 0.730 nan 8.270 nan 0.000 0.417 180 L N -0.702 120.463 121.223 -0.095 0.000 2.201 180 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 180 L C 2.215 179.091 176.870 0.009 0.000 1.105 180 L CA 1.049 55.866 54.840 -0.038 0.000 0.775 180 L CB -0.582 41.457 42.059 -0.032 0.000 0.913 180 L HN 0.265 nan 8.230 nan 0.000 0.440 181 G N -0.993 107.814 108.800 0.011 0.000 2.494 181 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 181 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 181 G C 1.506 176.496 174.900 0.150 0.000 1.140 181 G CA 0.749 45.898 45.100 0.081 0.000 0.801 181 G HN 0.478 nan 8.290 nan 0.000 0.536 182 S N -0.604 115.142 115.700 0.076 0.000 2.540 182 S HA 0.444 4.914 4.470 -0.000 0.000 0.218 182 S C 0.334 174.967 174.600 0.055 0.000 0.977 182 S CA -0.391 57.861 58.200 0.087 0.000 0.918 182 S CB 0.204 63.447 63.200 0.070 0.000 0.806 182 S HN 0.103 nan 8.310 nan 0.000 0.496 183 L N 2.166 123.406 121.223 0.029 0.000 2.372 183 L HA 0.632 4.972 4.340 -0.000 0.000 0.273 183 L C -0.151 176.720 176.870 0.002 0.000 0.989 183 L CA -0.930 53.918 54.840 0.014 0.000 0.841 183 L CB 1.597 43.655 42.059 -0.001 0.000 1.225 183 L HN 0.143 nan 8.230 nan 0.000 0.414 184 A N 2.817 125.630 122.820 -0.012 0.000 2.500 184 A HA 0.281 4.601 4.320 -0.000 0.000 0.285 184 A C -0.004 177.567 177.584 -0.022 0.000 1.183 184 A CA 0.048 52.068 52.037 -0.029 0.000 0.851 184 A CB -0.510 18.455 19.000 -0.058 0.000 1.091 184 A HN 0.745 nan 8.150 nan 0.000 0.521 185 C N 2.276 121.567 119.300 -0.016 0.000 2.376 185 C HA 0.498 4.958 4.460 -0.000 0.000 0.335 185 C C 0.963 175.945 174.990 -0.014 0.000 1.229 185 C CA -0.572 58.438 59.018 -0.013 0.000 1.867 185 C CB 1.215 28.950 27.740 -0.009 0.000 2.319 185 C HN 0.941 nan 8.230 nan 0.000 0.515 186 D N 0.409 120.801 120.400 -0.014 0.000 2.463 186 D HA 0.073 4.713 4.640 -0.000 0.000 0.237 186 D C 0.389 176.684 176.300 -0.009 0.000 1.013 186 D CA 0.891 54.883 54.000 -0.014 0.000 0.910 186 D CB 0.359 41.149 40.800 -0.016 0.000 1.080 186 D HN 0.545 nan 8.370 nan 0.000 0.498 187 T N 0.122 114.671 114.554 -0.008 0.000 2.940 187 T HA 0.518 4.868 4.350 -0.000 0.000 0.288 187 T C 0.972 175.669 174.700 -0.004 0.000 1.033 187 T CA -0.548 61.549 62.100 -0.005 0.000 1.033 187 T CB 2.283 71.149 68.868 -0.005 0.000 1.079 187 T HN -0.066 nan 8.240 nan 0.000 0.496 188 A N 0.305 123.123 122.820 -0.002 0.000 2.209 188 A HA -0.009 4.311 4.320 -0.000 0.000 0.212 188 A C 1.818 179.402 177.584 -0.001 0.000 1.158 188 A CA 0.935 52.971 52.037 -0.001 0.000 0.742 188 A CB -0.389 18.611 19.000 0.000 0.000 0.790 188 A HN 0.833 nan 8.150 nan 0.000 0.472 189 D N -0.555 119.844 120.400 -0.001 0.000 2.262 189 D HA -0.085 4.555 4.640 -0.000 0.000 0.212 189 D C 1.810 178.109 176.300 -0.001 0.000 0.964 189 D CA 0.989 54.989 54.000 -0.000 0.000 0.875 189 D CB 0.004 40.804 40.800 -0.000 0.000 0.996 189 D HN 0.604 nan 8.370 nan 0.000 0.497 190 E N 0.037 120.235 120.200 -0.002 0.000 2.150 190 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 190 E C 1.782 178.380 176.600 -0.004 0.000 0.985 190 E CA 0.938 57.336 56.400 -0.003 0.000 0.814 190 E CB 0.112 29.809 29.700 -0.005 0.000 0.752 190 E HN 0.212 nan 8.360 nan 0.000 0.466 191 A N 1.690 124.507 122.820 -0.005 0.000 1.831 191 A HA -0.089 4.231 4.320 -0.000 0.000 0.213 191 A C 1.848 179.428 177.584 -0.006 0.000 1.223 191 A CA 1.173 53.205 52.037 -0.008 0.000 0.604 191 A CB -0.333 18.663 19.000 -0.008 0.000 0.878 191 A HN 0.087 nan 8.150 nan 0.000 0.450 192 K N 0.002 120.401 120.400 -0.002 0.000 2.640 192 K HA -0.064 4.256 4.320 -0.000 0.000 0.193 192 K C 0.924 177.526 176.600 0.004 0.000 1.036 192 K CA 1.246 57.534 56.287 0.002 0.000 0.962 192 K CB -0.351 32.151 32.500 0.004 0.000 0.791 192 K HN 0.457 nan 8.250 nan 0.000 0.491 193 T N 0.275 114.831 114.554 0.003 0.000 2.987 193 T HA 0.202 4.552 4.350 -0.000 0.000 0.248 193 T C 1.395 176.099 174.700 0.007 0.000 0.997 193 T CA -0.169 61.935 62.100 0.006 0.000 1.013 193 T CB 0.394 69.265 68.868 0.005 0.000 1.077 193 T HN 0.070 nan 8.240 nan 0.000 0.483 194 L N 0.894 122.118 121.223 0.002 0.000 2.592 194 L HA 0.452 4.792 4.340 -0.000 0.000 0.227 194 L C 0.117 176.983 176.870 -0.007 0.000 1.127 194 L CA 0.672 55.512 54.840 0.001 0.000 0.884 194 L CB 0.248 42.305 42.059 -0.003 0.000 1.065 194 L HN 0.205 nan 8.230 nan 0.000 0.457 195 I N 0.395 120.960 120.570 -0.008 0.000 2.884 195 I HA 0.133 4.303 4.170 -0.000 0.000 0.317 195 I C -1.699 174.425 176.117 0.010 0.000 1.498 195 I CA -0.780 60.511 61.300 -0.015 0.000 0.796 195 I CB 1.168 39.138 38.000 -0.050 0.000 2.162 195 I HN -0.150 nan 8.210 nan 0.000 0.603 196 P HA -0.169 nan 4.420 nan 0.000 0.231 196 P C 1.155 178.475 177.300 0.033 0.000 1.154 196 P CA 1.137 64.253 63.100 0.027 0.000 0.762 196 P CB 0.002 31.720 31.700 0.029 0.000 0.790 197 S N -2.162 113.565 115.700 0.044 0.000 2.548 197 S HA 0.091 4.561 4.470 -0.000 0.000 0.215 197 S C 1.750 176.374 174.600 0.039 0.000 0.976 197 S CA -0.217 58.013 58.200 0.049 0.000 0.908 197 S CB -0.926 62.324 63.200 0.084 0.000 0.781 197 S HN 0.091 nan 8.310 nan 0.000 0.519 198 L N 1.223 122.463 121.223 0.029 0.000 2.022 198 L HA -0.008 4.332 4.340 -0.000 0.000 0.204 198 L C 2.199 179.080 176.870 0.018 0.000 1.076 198 L CA 0.816 55.669 54.840 0.022 0.000 0.749 198 L CB -1.094 40.972 42.059 0.012 0.000 0.903 198 L HN 0.202 nan 8.230 nan 0.000 0.439 199 N N 0.375 119.083 118.700 0.014 0.000 1.365 199 N HA -0.341 4.399 4.740 -0.000 0.000 0.110 199 N C 1.142 176.659 175.510 0.011 0.000 0.327 199 N CA 2.610 55.667 53.050 0.012 0.000 0.869 199 N CB -0.856 37.639 38.487 0.012 0.000 0.572 199 N HN 0.503 nan 8.380 nan 0.000 1.431 200 N N -0.239 118.469 118.700 0.013 0.000 2.210 200 N HA 0.100 4.840 4.740 -0.000 0.000 0.203 200 N C 0.958 176.475 175.510 0.013 0.000 1.175 200 N CA -0.003 53.054 53.050 0.011 0.000 0.894 200 N CB 0.406 38.899 38.487 0.010 0.000 1.041 200 N HN 0.391 nan 8.380 nan 0.000 0.506 201 K N 0.696 121.106 120.400 0.016 0.000 2.283 201 K HA 0.131 4.451 4.320 -0.000 0.000 0.202 201 K C 0.531 177.140 176.600 0.016 0.000 1.048 201 K CA 0.710 57.009 56.287 0.019 0.000 0.948 201 K CB 1.048 33.563 32.500 0.026 0.000 0.742 201 K HN 0.128 nan 8.250 nan 0.000 0.458 202 I N 0.730 121.308 120.570 0.013 0.000 2.680 202 I HA 0.009 4.179 4.170 -0.000 0.000 0.291 202 I C -0.586 175.536 176.117 0.008 0.000 1.244 202 I CA -0.710 60.596 61.300 0.010 0.000 1.042 202 I CB 1.997 40.003 38.000 0.010 0.000 1.277 202 I HN 0.045 nan 8.210 nan 0.000 0.423 203 S N 4.349 120.053 115.700 0.007 0.000 2.560 203 S HA 0.019 4.489 4.470 -0.000 0.000 0.276 203 S C 0.668 175.271 174.600 0.005 0.000 1.350 203 S CA -0.150 58.053 58.200 0.006 0.000 1.024 203 S CB 0.711 63.914 63.200 0.005 0.000 0.864 203 S HN 0.648 nan 8.310 nan 0.000 0.536 204 D N 1.126 121.528 120.400 0.004 0.000 2.144 204 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 204 D C 1.379 177.681 176.300 0.003 0.000 0.984 204 D CA 1.347 55.349 54.000 0.003 0.000 0.834 204 D CB -0.344 40.457 40.800 0.002 0.000 0.955 204 D HN 0.632 nan 8.370 nan 0.000 0.465 205 D N 0.954 121.356 120.400 0.003 0.000 2.084 205 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 205 D C 1.964 178.266 176.300 0.003 0.000 0.990 205 D CA 0.709 54.710 54.000 0.002 0.000 0.826 205 D CB -0.045 40.756 40.800 0.002 0.000 0.971 205 D HN 0.115 nan 8.370 nan 0.000 0.453 206 E N 0.949 121.151 120.200 0.004 0.000 2.037 206 E HA -0.201 4.149 4.350 -0.000 0.000 0.214 206 E C 2.247 178.850 176.600 0.004 0.000 1.041 206 E CA 0.614 57.017 56.400 0.004 0.000 0.872 206 E CB -0.765 28.938 29.700 0.005 0.000 0.785 206 E HN 0.175 nan 8.360 nan 0.000 0.476 207 L N 1.516 122.741 121.223 0.004 0.000 2.197 207 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 207 L C 2.078 178.950 176.870 0.003 0.000 1.095 207 L CA 2.185 57.027 54.840 0.003 0.000 0.764 207 L CB -0.518 41.542 42.059 0.003 0.000 0.897 207 L HN 0.103 nan 8.230 nan 0.000 0.436 208 E N -0.616 119.585 120.200 0.003 0.000 2.076 208 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 208 E C 2.337 178.939 176.600 0.003 0.000 0.979 208 E CA 0.869 57.270 56.400 0.002 0.000 0.807 208 E CB -0.085 29.616 29.700 0.001 0.000 0.761 208 E HN 0.437 nan 8.360 nan 0.000 0.454 209 R N 0.076 120.578 120.500 0.004 0.000 2.096 209 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 209 R C 2.399 178.704 176.300 0.008 0.000 1.139 209 R CA 1.810 57.913 56.100 0.005 0.000 0.952 209 R CB -0.483 29.820 30.300 0.005 0.000 0.854 209 R HN 0.308 nan 8.270 nan 0.000 0.436 210 I N 0.702 121.277 120.570 0.008 0.000 2.394 210 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 210 I C 2.230 178.357 176.117 0.016 0.000 1.136 210 I CA 1.022 62.330 61.300 0.012 0.000 1.425 210 I CB -0.200 37.806 38.000 0.010 0.000 1.079 210 I HN 0.167 nan 8.210 nan 0.000 0.425 211 L N 0.505 121.734 121.223 0.010 0.000 2.141 211 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 211 L C 2.539 179.413 176.870 0.008 0.000 1.094 211 L CA 1.345 56.191 54.840 0.009 0.000 0.763 211 L CB -0.304 41.756 42.059 0.002 0.000 0.908 211 L HN 0.199 nan 8.230 nan 0.000 0.437 212 K N -0.441 119.963 120.400 0.007 0.000 1.991 212 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 212 K C 1.896 178.502 176.600 0.011 0.000 1.045 212 K CA 0.923 57.212 56.287 0.004 0.000 0.937 212 K CB -0.157 32.345 32.500 0.003 0.000 0.720 212 K HN 0.147 nan 8.250 nan 0.000 0.438 213 E N 1.118 121.328 120.200 0.017 0.000 2.284 213 E HA -0.200 4.150 4.350 -0.000 0.000 0.200 213 E C 1.976 178.604 176.600 0.046 0.000 1.008 213 E CA 0.946 57.363 56.400 0.027 0.000 0.829 213 E CB -0.064 29.652 29.700 0.027 0.000 0.744 213 E HN 0.331 nan 8.360 nan 0.000 0.491 214 L N 0.347 121.599 121.223 0.048 0.000 2.034 214 L HA -0.102 4.238 4.340 -0.000 0.000 0.203 214 L C 2.550 179.439 176.870 0.032 0.000 1.074 214 L CA 1.351 56.239 54.840 0.080 0.000 0.748 214 L CB -0.944 41.164 42.059 0.082 0.000 0.905 214 L HN 0.108 nan 8.230 nan 0.000 0.439 215 S N -0.138 115.559 115.700 -0.005 0.000 2.488 215 S HA -0.169 4.301 4.470 -0.000 0.000 0.246 215 S C 1.419 175.998 174.600 -0.035 0.000 0.992 215 S CA 1.464 59.640 58.200 -0.041 0.000 0.963 215 S CB -0.526 62.652 63.200 -0.036 0.000 0.754 215 S HN 0.419 nan 8.310 nan 0.000 0.519 216 N N 1.902 120.599 118.700 -0.004 0.000 2.178 216 N HA 0.250 4.990 4.740 -0.000 0.000 0.189 216 N C 1.597 177.116 175.510 0.015 0.000 1.048 216 N CA 1.212 54.264 53.050 0.004 0.000 0.855 216 N CB -0.573 37.924 38.487 0.016 0.000 1.028 216 N HN 0.273 nan 8.380 nan 0.000 0.441 217 L N 1.003 122.261 121.223 0.058 0.000 2.261 217 L HA -0.087 4.253 4.340 -0.000 0.000 0.216 217 L C 0.658 177.572 176.870 0.074 0.000 1.114 217 L CA 0.526 55.434 54.840 0.113 0.000 0.777 217 L CB -0.603 41.580 42.059 0.206 0.000 0.910 217 L HN 0.359 nan 8.230 nan 0.000 0.440 218 E N 1.695 121.858 120.200 -0.061 0.000 2.481 218 E HA -0.065 4.285 4.350 -0.000 0.000 0.240 218 E C -0.048 176.430 176.600 -0.203 0.000 1.193 218 E CA -0.293 55.917 56.400 -0.316 0.000 0.955 218 E CB 0.136 29.669 29.700 -0.279 0.000 1.006 218 E HN 0.095 nan 8.360 nan 0.000 0.483 219 T N 3.952 118.403 114.554 -0.172 0.000 2.908 219 T HA -0.006 4.344 4.350 -0.000 0.000 0.325 219 T C 0.774 175.461 174.700 -0.021 0.000 1.092 219 T CA -0.019 62.060 62.100 -0.036 0.000 1.125 219 T CB 0.373 69.266 68.868 0.042 0.000 1.016 219 T HN 0.370 nan 8.240 nan 0.000 0.550 220 L N 1.062 122.304 121.223 0.033 0.000 2.540 220 L HA 0.456 4.796 4.340 -0.000 0.000 0.215 220 L C -0.302 176.712 176.870 0.240 0.000 1.204 220 L CA -0.569 54.313 54.840 0.070 0.000 0.841 220 L CB 0.203 42.287 42.059 0.040 0.000 1.420 220 L HN 0.547 nan 8.230 nan 0.000 0.519 221 Y N 0.000 120.262 120.300 -0.063 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.065 58.100 -0.059 0.000 1.940 221 Y CB 0.000 38.415 38.460 -0.075 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758