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 3k1f_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 0.000 176.102 176.094 0.014 0.000 1.182 3 V CA 0.000 62.308 62.300 0.013 0.000 1.235 3 V CB 0.000 31.829 31.823 0.011 0.000 1.184 4 S N -0.169 115.541 115.700 0.015 0.000 4.948 4 S HA 0.561 5.031 4.470 -0.000 0.000 0.154 4 S C 0.391 175.004 174.600 0.021 0.000 1.026 4 S CA 0.690 58.900 58.200 0.016 0.000 1.308 4 S CB 1.503 64.711 63.200 0.012 0.000 1.915 4 S HN 1.070 nan 8.310 nan 0.000 0.680 5 T N 1.370 115.936 114.554 0.019 0.000 4.445 5 T HA 0.387 4.737 4.350 -0.000 0.000 0.365 5 T C -1.669 173.039 174.700 0.013 0.000 0.885 5 T CA -0.137 61.977 62.100 0.024 0.000 0.987 5 T CB 1.005 69.890 68.868 0.029 0.000 1.150 5 T HN 0.251 nan 8.240 nan 0.000 0.464 6 S N 3.107 118.820 115.700 0.021 0.000 2.651 6 S HA 0.824 5.294 4.470 -0.000 0.000 0.291 6 S C 0.613 175.215 174.600 0.004 0.000 1.141 6 S CA 0.016 58.221 58.200 0.008 0.000 1.027 6 S CB 1.940 65.154 63.200 0.024 0.000 1.043 6 S HN 0.846 nan 8.310 nan 0.000 0.530 7 T N 0.810 115.328 114.554 -0.060 0.000 3.030 7 T HA 0.529 4.879 4.350 -0.000 0.000 0.274 7 T C 0.540 175.211 174.700 -0.048 0.000 1.187 7 T CA 0.264 62.268 62.100 -0.159 0.000 0.949 7 T CB -0.189 68.432 68.868 -0.412 0.000 2.268 7 T HN 0.752 nan 8.240 nan 0.000 0.554 8 F N -0.673 119.225 119.950 -0.088 0.000 2.754 8 F HA 0.451 4.978 4.527 0.000 0.000 0.316 8 F C 0.536 176.297 175.800 -0.064 0.000 0.959 8 F CA -0.794 57.155 58.000 -0.085 0.000 1.148 8 F CB -0.126 38.775 39.000 -0.166 0.000 0.951 8 F HN 0.424 nan 8.300 nan 0.000 0.625 9 Q N 3.081 122.710 119.800 -0.285 0.000 2.331 9 Q HA 0.549 4.889 4.340 -0.000 0.000 0.257 9 Q C -0.859 175.063 176.000 -0.131 0.000 0.957 9 Q CA -0.503 55.225 55.803 -0.126 0.000 0.923 9 Q CB 1.360 30.021 28.738 -0.127 0.000 1.212 9 Q HN 0.313 nan 8.270 nan 0.000 0.443 10 T N 0.543 115.065 114.554 -0.053 0.000 2.812 10 T HA 0.632 4.982 4.350 -0.000 0.000 0.282 10 T C -0.355 174.329 174.700 -0.027 0.000 0.990 10 T CA -1.137 60.937 62.100 -0.045 0.000 0.960 10 T CB 1.335 70.187 68.868 -0.026 0.000 0.948 10 T HN 0.799 nan 8.240 nan 0.000 0.438 11 R N 1.666 122.148 120.500 -0.030 0.000 2.532 11 R HA 0.606 4.946 4.340 -0.000 0.000 0.272 11 R C 0.028 176.320 176.300 -0.013 0.000 1.032 11 R CA -1.086 55.003 56.100 -0.019 0.000 1.089 11 R CB 0.694 30.981 30.300 -0.021 0.000 1.098 11 R HN 0.414 nan 8.270 nan 0.000 0.526 12 R N 1.856 122.351 120.500 -0.008 0.000 2.421 12 R HA 0.006 4.346 4.340 -0.000 0.000 0.305 12 R C -0.512 175.784 176.300 -0.007 0.000 1.039 12 R CA -0.248 55.849 56.100 -0.006 0.000 1.003 12 R CB 0.313 30.612 30.300 -0.003 0.000 0.959 12 R HN 0.712 nan 8.270 nan 0.000 0.427 13 R N 3.416 123.912 120.500 -0.006 0.000 3.641 13 R HA 0.084 4.424 4.340 -0.000 0.000 0.189 13 R C 0.727 177.024 176.300 -0.005 0.000 1.706 13 R CA 0.127 56.223 56.100 -0.006 0.000 1.311 13 R CB -0.451 29.845 30.300 -0.006 0.000 1.330 13 R HN 0.272 nan 8.270 nan 0.000 0.727 14 R N 2.241 122.738 120.500 -0.005 0.000 3.298 14 R HA 0.004 4.344 4.340 -0.000 0.000 0.249 14 R C 0.207 176.505 176.300 -0.004 0.000 1.563 14 R CA -0.050 56.048 56.100 -0.004 0.000 1.378 14 R CB -0.324 29.973 30.300 -0.004 0.000 1.250 14 R HN 0.656 nan 8.270 nan 0.000 0.580 15 L N -0.264 120.957 121.223 -0.004 0.000 3.832 15 L HA -0.408 3.932 4.340 -0.000 0.000 0.359 15 L C -0.235 176.632 176.870 -0.004 0.000 2.750 15 L CA 2.578 57.416 54.840 -0.004 0.000 2.342 15 L CB -0.956 41.102 42.059 -0.003 0.000 2.206 15 L HN 0.415 nan 8.230 nan 0.000 0.725 16 K N 0.505 120.902 120.400 -0.005 0.000 2.380 16 K HA 0.186 4.506 4.320 -0.000 0.000 0.267 16 K C 0.565 177.161 176.600 -0.006 0.000 0.990 16 K CA 0.495 56.779 56.287 -0.005 0.000 0.946 16 K CB 0.474 32.971 32.500 -0.005 0.000 0.937 16 K HN 0.372 nan 8.250 nan 0.000 0.491 17 K N 0.817 121.214 120.400 -0.006 0.000 2.367 17 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 17 K C 0.040 176.635 176.600 -0.007 0.000 1.132 17 K CA 0.396 56.678 56.287 -0.007 0.000 0.941 17 K CB 0.222 32.718 32.500 -0.006 0.000 1.052 17 K HN 0.548 nan 8.250 nan 0.000 0.507 18 V N 1.707 121.617 119.914 -0.007 0.000 2.620 18 V HA -0.024 4.096 4.120 -0.000 0.000 0.250 18 V C 0.413 176.503 176.094 -0.007 0.000 0.990 18 V CA 0.814 63.110 62.300 -0.007 0.000 1.196 18 V CB -0.338 31.482 31.823 -0.007 0.000 1.075 18 V HN 0.338 nan 8.190 nan 0.000 0.473 19 E N 1.997 122.193 120.200 -0.008 0.000 2.662 19 E HA 0.040 4.390 4.350 -0.000 0.000 0.205 19 E C 0.846 177.441 176.600 -0.009 0.000 1.003 19 E CA 0.345 56.739 56.400 -0.008 0.000 1.685 19 E CB 0.201 29.896 29.700 -0.009 0.000 2.386 19 E HN 0.846 nan 8.360 nan 0.000 1.092 20 E N 2.495 122.690 120.200 -0.008 0.000 2.026 20 E HA -0.029 4.321 4.350 -0.000 0.000 0.249 20 E C -0.709 175.884 176.600 -0.011 0.000 1.273 20 E CA 0.374 56.769 56.400 -0.008 0.000 0.991 20 E CB -0.358 29.338 29.700 -0.006 0.000 1.076 20 E HN 0.282 nan 8.360 nan 0.000 0.438 21 E N 1.940 122.132 120.200 -0.013 0.000 2.349 21 E HA 0.079 4.429 4.350 -0.000 0.000 0.262 21 E C -0.266 176.320 176.600 -0.024 0.000 1.088 21 E CA -0.652 55.738 56.400 -0.018 0.000 0.899 21 E CB 0.599 30.287 29.700 -0.020 0.000 1.044 21 E HN 0.511 nan 8.360 nan 0.000 0.420 22 E N 1.353 121.537 120.200 -0.027 0.000 2.465 22 E HA -0.050 4.300 4.350 -0.000 0.000 0.260 22 E C -1.015 175.558 176.600 -0.045 0.000 0.980 22 E CA 0.060 56.440 56.400 -0.033 0.000 0.927 22 E CB 0.029 29.711 29.700 -0.030 0.000 0.934 22 E HN 0.205 nan 8.360 nan 0.000 0.459 23 N N 1.957 120.623 118.700 -0.056 0.000 2.408 23 N HA 0.437 5.177 4.740 -0.000 0.000 0.257 23 N C -0.973 174.485 175.510 -0.086 0.000 1.064 23 N CA -0.001 53.000 53.050 -0.081 0.000 0.952 23 N CB 1.527 39.954 38.487 -0.099 0.000 1.093 23 N HN 0.714 nan 8.380 nan 0.000 0.490 24 A N 1.188 123.951 122.820 -0.095 0.000 2.344 24 A HA 0.812 5.132 4.320 -0.000 0.000 0.307 24 A C 1.072 178.591 177.584 -0.108 0.000 1.151 24 A CA -0.365 51.622 52.037 -0.083 0.000 0.842 24 A CB 0.560 19.523 19.000 -0.062 0.000 1.350 24 A HN 0.594 nan 8.150 nan 0.000 0.459 25 A N -0.070 122.709 122.820 -0.068 0.000 1.883 25 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 25 A C 1.530 179.072 177.584 -0.069 0.000 1.186 25 A CA 2.190 54.200 52.037 -0.046 0.000 0.624 25 A CB -1.595 17.404 19.000 -0.002 0.000 0.822 25 A HN 1.652 nan 8.150 nan 0.000 0.444 26 T N -0.465 114.052 114.554 -0.063 0.000 3.121 26 T HA 0.384 4.734 4.350 -0.000 0.000 0.256 26 T C 0.323 174.950 174.700 -0.122 0.000 0.942 26 T CA -0.163 61.895 62.100 -0.070 0.000 1.158 26 T CB -1.060 67.780 68.868 -0.047 0.000 0.963 26 T HN 0.435 nan 8.240 nan 0.000 0.660 27 L N 0.554 121.668 121.223 -0.182 0.000 4.628 27 L HA -0.185 4.155 4.340 -0.000 0.000 0.531 27 L C 1.220 177.948 176.870 -0.237 0.000 0.950 27 L CA 0.444 55.108 54.840 -0.293 0.000 0.711 27 L CB -1.062 40.747 42.059 -0.416 0.000 1.744 27 L HN 0.684 nan 8.230 nan 0.000 0.760 28 Q N 1.128 120.814 119.800 -0.191 0.000 2.901 28 Q HA 0.270 4.610 4.340 -0.000 0.000 0.265 28 Q C 0.054 175.970 176.000 -0.139 0.000 1.263 28 Q CA -0.334 55.389 55.803 -0.132 0.000 1.088 28 Q CB 0.509 29.191 28.738 -0.094 0.000 1.339 28 Q HN 0.297 nan 8.270 nan 0.000 0.546 29 L N -0.225 120.916 121.223 -0.136 0.000 2.475 29 L HA 0.366 4.706 4.340 -0.000 0.000 0.250 29 L C 1.364 178.249 176.870 0.025 0.000 1.224 29 L CA 0.221 55.006 54.840 -0.092 0.000 0.821 29 L CB -0.584 41.467 42.059 -0.013 0.000 1.141 29 L HN 0.367 nan 8.230 nan 0.000 0.494 30 G N -0.653 108.237 108.800 0.149 0.000 2.606 30 G HA2 0.061 4.021 3.960 -0.000 0.000 0.252 30 G HA3 0.061 4.021 3.960 -0.000 0.000 0.252 30 G C 0.673 175.700 174.900 0.212 0.000 1.206 30 G CA -0.248 45.011 45.100 0.265 0.000 0.861 30 G HN 0.749 nan 8.290 nan 0.000 0.561 31 Q N -0.474 119.385 119.800 0.097 0.000 2.156 31 Q HA -0.225 4.115 4.340 -0.000 0.000 0.211 31 Q C 2.116 178.072 176.000 -0.075 0.000 0.995 31 Q CA 2.302 58.105 55.803 0.001 0.000 0.877 31 Q CB 0.035 28.755 28.738 -0.030 0.000 0.920 31 Q HN 0.694 nan 8.270 nan 0.000 0.416 32 E N -0.772 119.312 120.200 -0.193 0.000 2.122 32 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 32 E C 1.370 177.730 176.600 -0.400 0.000 0.977 32 E CA 0.700 56.830 56.400 -0.450 0.000 0.820 32 E CB -0.061 29.169 29.700 -0.784 0.000 0.770 32 E HN 0.363 nan 8.360 nan 0.000 0.462 33 F N 1.416 121.363 119.950 -0.006 0.000 2.771 33 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 33 F C 0.674 176.510 175.800 0.060 0.000 1.177 33 F CA -0.253 57.766 58.000 0.032 0.000 1.450 33 F CB -0.641 38.370 39.000 0.017 0.000 1.114 33 F HN -0.060 nan 8.300 nan 0.000 0.587 34 Q N 0.164 120.053 119.800 0.148 0.000 2.471 34 Q HA 0.172 4.511 4.340 -0.000 0.000 0.223 34 Q C 1.297 177.386 176.000 0.149 0.000 1.045 34 Q CA -0.275 55.611 55.803 0.139 0.000 0.956 34 Q CB 0.336 29.121 28.738 0.079 0.000 1.249 34 Q HN 0.232 nan 8.270 nan 0.000 0.549 35 L N -0.322 121.004 121.223 0.172 0.000 2.021 35 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 35 L C 1.032 177.952 176.870 0.085 0.000 1.074 35 L CA 1.543 56.467 54.840 0.140 0.000 0.760 35 L CB -0.176 41.976 42.059 0.155 0.000 0.889 35 L HN 0.699 nan 8.230 nan 0.000 0.433 36 K N 1.392 121.836 120.400 0.074 0.000 2.715 36 K HA 0.003 4.323 4.320 -0.000 0.000 0.248 36 K C -0.024 176.622 176.600 0.077 0.000 1.276 36 K CA -0.161 56.161 56.287 0.058 0.000 1.209 36 K CB -0.219 32.310 32.500 0.048 0.000 1.509 36 K HN 0.376 nan 8.250 nan 0.000 0.261 37 Q N 0.435 120.283 119.800 0.080 0.000 2.327 37 Q HA 0.273 4.613 4.340 -0.000 0.000 0.254 37 Q C -0.576 175.424 176.000 0.000 0.000 0.952 37 Q CA -0.330 55.554 55.803 0.134 0.000 0.884 37 Q CB 0.784 29.607 28.738 0.143 0.000 1.224 37 Q HN 0.145 nan 8.270 nan 0.000 0.422 38 I N 2.620 123.107 120.570 -0.140 0.000 2.321 38 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 38 I C -0.144 175.442 176.117 -0.885 0.000 0.998 38 I CA -0.760 60.267 61.300 -0.455 0.000 1.227 38 I CB 1.111 38.947 38.000 -0.273 0.000 1.368 38 I HN 0.666 nan 8.210 nan 0.000 0.466 39 N N 3.701 122.121 118.700 -0.467 0.000 2.492 39 N HA 0.008 4.748 4.740 -0.000 0.000 0.260 39 N C 1.054 176.352 175.510 -0.354 0.000 1.215 39 N CA 0.439 53.268 53.050 -0.370 0.000 0.923 39 N CB 0.477 38.860 38.487 -0.172 0.000 1.092 39 N HN 0.525 nan 8.380 nan 0.000 0.448 40 H N 0.962 119.875 119.070 -0.262 0.000 2.496 40 H HA -0.158 4.398 4.556 -0.000 0.000 0.296 40 H C 0.677 175.939 175.328 -0.111 0.000 1.107 40 H CA 1.518 57.465 56.048 -0.169 0.000 1.263 40 H CB 0.502 30.208 29.762 -0.093 0.000 1.369 40 H HN 0.592 nan 8.280 nan 0.000 0.541 41 Q N -1.101 118.708 119.800 0.014 0.000 2.425 41 Q HA 0.165 4.505 4.340 -0.000 0.000 0.204 41 Q C 1.274 177.260 176.000 -0.024 0.000 0.933 41 Q CA 0.635 56.437 55.803 -0.001 0.000 0.939 41 Q CB 1.042 29.774 28.738 -0.010 0.000 1.044 41 Q HN 0.553 nan 8.270 nan 0.000 0.513 42 G N 0.420 109.183 108.800 -0.062 0.000 2.145 42 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.176 42 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.176 42 G C -0.337 174.522 174.900 -0.068 0.000 1.013 42 G CA 0.114 45.175 45.100 -0.064 0.000 0.689 42 G HN 0.258 nan 8.290 nan 0.000 0.506 43 E N 0.259 120.406 120.200 -0.089 0.000 2.320 43 E HA 0.574 4.924 4.350 -0.000 0.000 0.264 43 E C -0.468 176.080 176.600 -0.086 0.000 0.923 43 E CA -1.027 55.331 56.400 -0.070 0.000 0.796 43 E CB 1.355 31.026 29.700 -0.048 0.000 1.262 43 E HN 0.269 nan 8.360 nan 0.000 0.428 44 E N 0.440 120.608 120.200 -0.054 0.000 2.413 44 E HA 0.096 4.446 4.350 -0.000 0.000 0.263 44 E C -0.535 176.037 176.600 -0.047 0.000 1.015 44 E CA 0.576 56.950 56.400 -0.043 0.000 0.916 44 E CB 0.681 30.369 29.700 -0.019 0.000 0.947 44 E HN 0.410 nan 8.360 nan 0.000 0.440 45 E N 1.997 122.172 120.200 -0.041 0.000 2.335 45 E HA 0.085 4.435 4.350 -0.000 0.000 0.280 45 E C -1.387 175.206 176.600 -0.012 0.000 0.918 45 E CA -0.460 55.919 56.400 -0.035 0.000 0.765 45 E CB 1.527 31.189 29.700 -0.063 0.000 1.218 45 E HN 0.391 nan 8.360 nan 0.000 0.425 46 E N 3.807 124.003 120.200 -0.007 0.000 2.373 46 E HA 0.076 4.426 4.350 -0.000 0.000 0.267 46 E C -0.038 176.561 176.600 -0.002 0.000 1.032 46 E CA -0.445 55.954 56.400 -0.003 0.000 0.889 46 E CB 0.763 30.457 29.700 -0.011 0.000 0.984 46 E HN 0.464 nan 8.360 nan 0.000 0.425 47 L N 4.465 125.690 121.223 0.002 0.000 2.529 47 L HA -0.044 4.296 4.340 -0.000 0.000 0.287 47 L C -0.245 176.633 176.870 0.013 0.000 1.241 47 L CA 0.483 55.336 54.840 0.023 0.000 0.857 47 L CB 0.260 42.338 42.059 0.031 0.000 1.113 47 L HN 0.519 nan 8.230 nan 0.000 0.504 48 I N 4.035 124.638 120.570 0.055 0.000 2.321 48 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 48 I C 0.273 176.441 176.117 0.085 0.000 0.998 48 I CA -0.514 60.819 61.300 0.056 0.000 1.227 48 I CB 0.701 38.737 38.000 0.061 0.000 1.368 48 I HN 0.587 nan 8.210 nan 0.000 0.466 49 A N 7.993 130.848 122.820 0.057 0.000 2.446 49 A HA 0.761 5.081 4.320 -0.000 0.000 0.282 49 A C -0.805 176.796 177.584 0.029 0.000 1.102 49 A CA -0.484 51.592 52.037 0.066 0.000 0.737 49 A CB 0.940 19.989 19.000 0.082 0.000 1.212 49 A HN 0.602 nan 8.150 nan 0.000 0.434 50 L N 1.991 123.234 121.223 0.034 0.000 2.360 50 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 50 L C 0.417 177.294 176.870 0.012 0.000 1.057 50 L CA -0.883 53.975 54.840 0.030 0.000 0.803 50 L CB 1.283 43.371 42.059 0.047 0.000 1.207 50 L HN 0.852 nan 8.230 nan 0.000 0.445 51 N N 0.911 119.628 118.700 0.027 0.000 2.482 51 N HA 0.424 5.164 4.740 -0.000 0.000 0.279 51 N C -0.635 174.900 175.510 0.041 0.000 1.182 51 N CA -0.829 52.237 53.050 0.027 0.000 0.969 51 N CB 0.693 39.218 38.487 0.065 0.000 1.201 51 N HN 0.498 nan 8.380 nan 0.000 0.523 52 L N 1.122 122.360 121.223 0.025 0.000 2.388 52 L HA 0.105 4.445 4.340 -0.000 0.000 0.252 52 L C 0.182 177.059 176.870 0.012 0.000 1.357 52 L CA 0.170 55.023 54.840 0.021 0.000 1.214 52 L CB -1.347 40.708 42.059 -0.007 0.000 1.392 52 L HN 0.978 nan 8.230 nan 0.000 0.432 53 S N -1.958 113.771 115.700 0.048 0.000 6.297 53 S HA -0.149 4.321 4.470 -0.000 0.000 0.089 53 S C 1.248 175.897 174.600 0.082 0.000 1.226 53 S CA -0.063 58.177 58.200 0.067 0.000 1.326 53 S CB -0.249 63.014 63.200 0.106 0.000 1.661 53 S HN 0.383 nan 8.310 nan 0.000 0.504 54 E N 2.365 122.620 120.200 0.091 0.000 2.085 54 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 54 E C 2.118 178.755 176.600 0.062 0.000 0.994 54 E CA 1.510 57.954 56.400 0.072 0.000 0.801 54 E CB -0.387 29.352 29.700 0.065 0.000 0.743 54 E HN 0.651 nan 8.360 nan 0.000 0.453 55 A N 1.806 124.664 122.820 0.063 0.000 1.865 55 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 55 A C 2.236 179.859 177.584 0.066 0.000 1.191 55 A CA 1.772 53.848 52.037 0.065 0.000 0.623 55 A CB -0.730 18.313 19.000 0.071 0.000 0.826 55 A HN 0.257 nan 8.150 nan 0.000 0.444 56 R N -0.496 120.045 120.500 0.068 0.000 2.103 56 R HA -0.161 4.179 4.340 -0.000 0.000 0.242 56 R C 2.028 178.362 176.300 0.057 0.000 1.142 56 R CA 1.874 58.012 56.100 0.065 0.000 0.960 56 R CB -0.485 29.852 30.300 0.062 0.000 0.858 56 R HN 0.495 nan 8.270 nan 0.000 0.439 57 L N 0.064 121.320 121.223 0.055 0.000 2.046 57 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 57 L C 2.506 179.403 176.870 0.045 0.000 1.077 57 L CA 1.114 55.983 54.840 0.048 0.000 0.747 57 L CB -0.307 41.780 42.059 0.047 0.000 0.896 57 L HN 0.028 nan 8.230 nan 0.000 0.432 58 V N -0.101 119.842 119.914 0.047 0.000 2.295 58 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 58 V C 2.277 178.399 176.094 0.048 0.000 1.049 58 V CA 2.036 64.363 62.300 0.046 0.000 1.024 58 V CB -0.398 31.455 31.823 0.048 0.000 0.648 58 V HN 0.305 nan 8.190 nan 0.000 0.447 59 I N -0.355 120.246 120.570 0.052 0.000 2.127 59 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 59 I C 2.549 178.694 176.117 0.048 0.000 1.075 59 I CA 1.793 63.125 61.300 0.053 0.000 1.334 59 I CB -0.488 37.547 38.000 0.058 0.000 1.040 59 I HN 0.216 nan 8.210 nan 0.000 0.405 60 K N 0.204 120.631 120.400 0.046 0.000 2.103 60 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 60 K C 2.083 178.706 176.600 0.039 0.000 1.048 60 K CA 1.582 57.894 56.287 0.041 0.000 0.930 60 K CB -0.129 32.395 32.500 0.040 0.000 0.716 60 K HN 0.193 nan 8.250 nan 0.000 0.444 61 E N 0.823 121.046 120.200 0.038 0.000 2.028 61 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 61 E C 1.792 178.415 176.600 0.039 0.000 0.988 61 E CA 1.487 57.908 56.400 0.035 0.000 0.799 61 E CB -0.139 29.581 29.700 0.033 0.000 0.755 61 E HN 0.291 nan 8.360 nan 0.000 0.447 62 A N 0.096 122.941 122.820 0.042 0.000 2.019 62 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 62 A C 2.170 179.786 177.584 0.054 0.000 1.164 62 A CA 1.054 53.119 52.037 0.047 0.000 0.644 62 A CB -0.536 18.494 19.000 0.049 0.000 0.805 62 A HN 0.321 nan 8.150 nan 0.000 0.449 63 L N -1.152 120.101 121.223 0.050 0.000 2.131 63 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 63 L C 2.438 179.339 176.870 0.051 0.000 1.087 63 L CA 0.574 55.444 54.840 0.050 0.000 0.767 63 L CB -0.350 41.733 42.059 0.040 0.000 0.917 63 L HN 0.219 nan 8.230 nan 0.000 0.441 64 V N -0.430 119.511 119.914 0.045 0.000 2.358 64 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 64 V C 2.348 178.473 176.094 0.052 0.000 1.047 64 V CA 1.504 63.830 62.300 0.043 0.000 1.035 64 V CB -0.266 31.578 31.823 0.035 0.000 0.658 64 V HN 0.342 nan 8.190 nan 0.000 0.452 65 E N -0.379 119.852 120.200 0.051 0.000 2.347 65 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 65 E C 2.245 178.889 176.600 0.074 0.000 1.008 65 E CA 0.662 57.093 56.400 0.052 0.000 0.852 65 E CB -0.222 29.501 29.700 0.039 0.000 0.783 65 E HN 0.440 nan 8.360 nan 0.000 0.505 66 R N -0.096 120.466 120.500 0.103 0.000 2.112 66 R HA 0.091 4.431 4.340 -0.000 0.000 0.216 66 R C 2.252 178.706 176.300 0.256 0.000 1.080 66 R CA 0.460 56.670 56.100 0.184 0.000 0.996 66 R CB 0.061 30.470 30.300 0.181 0.000 0.902 66 R HN -0.024 nan 8.270 nan 0.000 0.449 67 R N 0.599 121.187 120.500 0.146 0.000 2.096 67 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 67 R C 1.949 178.326 176.300 0.129 0.000 1.127 67 R CA 1.552 57.720 56.100 0.112 0.000 0.968 67 R CB 0.027 30.360 30.300 0.056 0.000 0.861 67 R HN 0.206 nan 8.270 nan 0.000 0.440 68 R N -0.643 119.919 120.500 0.104 0.000 2.080 68 R HA 0.077 4.417 4.340 -0.000 0.000 0.222 68 R C 2.278 178.625 176.300 0.077 0.000 1.107 68 R CA 0.966 57.112 56.100 0.077 0.000 0.980 68 R CB -0.208 30.121 30.300 0.049 0.000 0.879 68 R HN 0.164 nan 8.270 nan 0.000 0.439 69 A N 0.278 123.142 122.820 0.074 0.000 2.024 69 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 69 A C 1.724 179.270 177.584 -0.065 0.000 1.164 69 A CA 1.230 53.265 52.037 -0.003 0.000 0.643 69 A CB -0.494 18.488 19.000 -0.029 0.000 0.806 69 A HN 0.240 nan 8.150 nan 0.000 0.451 70 F N -0.438 119.515 119.950 0.006 0.000 2.335 70 F HA 0.055 4.582 4.527 -0.000 0.000 0.296 70 F C 2.237 178.040 175.800 0.005 0.000 1.091 70 F CA 1.292 59.296 58.000 0.006 0.000 1.399 70 F CB 0.092 39.096 39.000 0.007 0.000 1.067 70 F HN 0.079 nan 8.300 nan 0.000 0.520 71 K N -0.103 120.394 120.400 0.162 0.000 2.211 71 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 71 K C 2.029 178.660 176.600 0.051 0.000 1.050 71 K CA 0.894 57.238 56.287 0.095 0.000 0.945 71 K CB -0.010 32.532 32.500 0.071 0.000 0.732 71 K HN 0.207 nan 8.250 nan 0.000 0.451 72 R N 0.337 120.853 120.500 0.026 0.000 2.062 72 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 72 R C 2.184 178.479 176.300 -0.009 0.000 1.136 72 R CA 1.747 57.847 56.100 0.001 0.000 0.948 72 R CB -0.220 30.070 30.300 -0.018 0.000 0.845 72 R HN 0.129 nan 8.270 nan 0.000 0.430 73 S N 0.619 116.301 115.700 -0.030 0.000 2.650 73 S HA 0.045 4.515 4.470 -0.000 0.000 0.219 73 S C 1.518 176.125 174.600 0.011 0.000 0.960 73 S CA 0.096 58.273 58.200 -0.038 0.000 0.925 73 S CB 0.299 63.432 63.200 -0.112 0.000 0.775 73 S HN 0.175 nan 8.310 nan 0.000 0.525 74 Q N 1.056 120.882 119.800 0.043 0.000 2.331 74 Q HA 0.141 4.481 4.340 -0.000 0.000 0.203 74 Q C 1.350 177.372 176.000 0.038 0.000 0.944 74 Q CA 0.786 56.627 55.803 0.063 0.000 0.892 74 Q CB 0.042 28.827 28.738 0.079 0.000 0.983 74 Q HN 0.500 nan 8.270 nan 0.000 0.482 75 K N 0.149 120.564 120.400 0.024 0.000 1.965 75 K HA -0.016 4.304 4.320 -0.000 0.000 0.214 75 K C 0.835 177.443 176.600 0.013 0.000 1.042 75 K CA 1.184 57.481 56.287 0.016 0.000 0.950 75 K CB 0.254 32.760 32.500 0.011 0.000 0.733 75 K HN -0.141 nan 8.250 nan 0.000 0.441 119 R N 1.151 121.706 120.500 0.091 0.000 1.206 119 R HA -0.312 4.028 4.340 -0.000 0.000 0.020 119 R C 1.248 177.545 176.300 -0.006 0.000 0.960 119 R CA 2.518 58.660 56.100 0.069 0.000 1.963 119 R CB -1.241 29.093 30.300 0.058 0.000 0.163 119 R HN 0.644 nan 8.270 nan 0.000 0.724 120 E N 0.664 120.853 120.200 -0.018 0.000 2.046 120 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 120 E C 1.747 178.340 176.600 -0.011 0.000 0.982 120 E CA 1.739 58.122 56.400 -0.028 0.000 0.800 120 E CB -0.091 29.591 29.700 -0.030 0.000 0.756 120 E HN 0.551 nan 8.360 nan 0.000 0.449 121 K N 0.558 120.959 120.400 0.001 0.000 2.103 121 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 121 K C 2.178 178.783 176.600 0.009 0.000 1.048 121 K CA 1.177 57.468 56.287 0.005 0.000 0.930 121 K CB -0.090 32.416 32.500 0.010 0.000 0.716 121 K HN 0.156 nan 8.250 nan 0.000 0.444 122 E N 0.583 120.792 120.200 0.014 0.000 2.058 122 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 122 E C 2.005 178.614 176.600 0.014 0.000 0.997 122 E CA 0.812 57.224 56.400 0.019 0.000 0.801 122 E CB 0.052 29.771 29.700 0.031 0.000 0.746 122 E HN 0.130 nan 8.360 nan 0.000 0.450 123 L N 1.085 122.311 121.223 0.005 0.000 2.013 123 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 123 L C 2.136 179.009 176.870 0.005 0.000 1.073 123 L CA 1.893 56.735 54.840 0.003 0.000 0.753 123 L CB -0.994 41.058 42.059 -0.011 0.000 0.890 123 L HN 0.192 nan 8.230 nan 0.000 0.432 124 E N -0.716 119.486 120.200 0.002 0.000 2.150 124 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 124 E C 2.210 178.813 176.600 0.006 0.000 0.985 124 E CA 1.375 57.777 56.400 0.002 0.000 0.814 124 E CB -0.006 29.694 29.700 -0.000 0.000 0.752 124 E HN 0.570 nan 8.360 nan 0.000 0.466 125 S N 0.625 116.330 115.700 0.009 0.000 2.371 125 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 125 S C 2.080 176.688 174.600 0.013 0.000 1.029 125 S CA 0.599 58.805 58.200 0.011 0.000 0.978 125 S CB -0.392 62.816 63.200 0.014 0.000 0.833 125 S HN 0.146 nan 8.310 nan 0.000 0.466 126 I N 2.617 123.196 120.570 0.016 0.000 2.226 126 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 126 I C 2.353 178.480 176.117 0.016 0.000 1.100 126 I CA 1.573 62.885 61.300 0.020 0.000 1.374 126 I CB -0.504 37.511 38.000 0.026 0.000 1.057 126 I HN 0.234 nan 8.210 nan 0.000 0.413 127 D N 0.541 120.948 120.400 0.012 0.000 2.126 127 D HA -0.180 4.460 4.640 -0.000 0.000 0.190 127 D C 2.369 178.672 176.300 0.004 0.000 1.001 127 D CA 1.481 55.486 54.000 0.009 0.000 0.841 127 D CB -0.479 40.324 40.800 0.006 0.000 0.949 127 D HN 0.147 nan 8.370 nan 0.000 0.446 128 V N 1.060 120.976 119.914 0.003 0.000 2.233 128 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 128 V C 2.553 178.645 176.094 -0.003 0.000 1.050 128 V CA 1.364 63.663 62.300 -0.001 0.000 1.010 128 V CB -0.553 31.270 31.823 0.001 0.000 0.637 128 V HN 0.129 nan 8.190 nan 0.000 0.444 129 L N -0.531 120.694 121.223 0.003 0.000 2.042 129 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 129 L C 2.193 179.062 176.870 -0.003 0.000 1.076 129 L CA 1.827 56.668 54.840 0.002 0.000 0.749 129 L CB -0.617 41.450 42.059 0.012 0.000 0.893 129 L HN 0.206 nan 8.230 nan 0.000 0.432 130 L N -0.670 120.555 121.223 0.002 0.000 2.012 130 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 130 L C 2.420 179.284 176.870 -0.011 0.000 1.073 130 L CA 1.615 56.456 54.840 0.001 0.000 0.748 130 L CB -0.504 41.562 42.059 0.010 0.000 0.891 130 L HN 0.337 nan 8.230 nan 0.000 0.431 131 E N -0.793 119.400 120.200 -0.013 0.000 2.401 131 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 131 E C 1.962 178.540 176.600 -0.037 0.000 1.023 131 E CA 0.713 57.101 56.400 -0.020 0.000 0.859 131 E CB 0.118 29.810 29.700 -0.014 0.000 0.780 131 E HN 0.601 nan 8.360 nan 0.000 0.523 132 Q N -1.115 118.658 119.800 -0.045 0.000 2.481 132 Q HA -0.013 4.327 4.340 -0.000 0.000 0.219 132 Q C 2.213 178.144 176.000 -0.115 0.000 0.920 132 Q CA 1.239 56.996 55.803 -0.075 0.000 0.915 132 Q CB 0.415 29.116 28.738 -0.061 0.000 1.057 132 Q HN 0.262 nan 8.270 nan 0.000 0.581 133 T N -0.813 113.692 114.554 -0.081 0.000 2.995 133 T HA -0.029 4.321 4.350 -0.000 0.000 0.269 133 T C 1.130 175.789 174.700 -0.068 0.000 1.091 133 T CA 0.906 62.956 62.100 -0.083 0.000 1.128 133 T CB -0.345 68.509 68.868 -0.022 0.000 0.891 133 T HN 0.288 nan 8.240 nan 0.000 0.492 134 T N -1.451 113.075 114.554 -0.047 0.000 2.942 134 T HA 0.662 5.012 4.350 -0.000 0.000 0.289 134 T C 0.533 175.211 174.700 -0.036 0.000 1.044 134 T CA -0.562 61.521 62.100 -0.029 0.000 1.023 134 T CB 1.891 70.756 68.868 -0.006 0.000 1.123 134 T HN 0.127 nan 8.240 nan 0.000 0.512 135 G N -1.214 107.572 108.800 -0.023 0.000 4.294 135 G HA2 0.491 4.451 3.960 -0.000 0.000 0.301 135 G HA3 0.491 4.451 3.960 -0.000 0.000 0.301 135 G C 1.141 176.035 174.900 -0.011 0.000 1.321 135 G CA -0.081 45.007 45.100 -0.021 0.000 1.190 135 G HN 1.620 nan 8.290 nan 0.000 0.600 136 G N 1.883 110.678 108.800 -0.009 0.000 2.674 136 G HA2 -0.471 3.489 3.960 -0.000 0.000 0.236 136 G HA3 -0.471 3.489 3.960 -0.000 0.000 0.236 136 G C 1.679 176.580 174.900 0.001 0.000 1.178 136 G CA 0.975 46.072 45.100 -0.004 0.000 0.721 136 G HN 0.828 nan 8.290 nan 0.000 0.515 137 N N 1.587 120.289 118.700 0.002 0.000 2.137 137 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 137 N C 1.080 176.595 175.510 0.009 0.000 1.017 137 N CA 1.697 54.751 53.050 0.006 0.000 0.859 137 N CB -0.981 37.511 38.487 0.008 0.000 1.002 137 N HN 0.554 nan 8.380 nan 0.000 0.428 138 N N 1.588 120.294 118.700 0.010 0.000 2.530 138 N HA -0.017 4.723 4.740 -0.000 0.000 0.216 138 N C 0.986 176.504 175.510 0.014 0.000 1.315 138 N CA 0.128 53.187 53.050 0.014 0.000 0.858 138 N CB 0.080 38.577 38.487 0.017 0.000 1.138 138 N HN 0.616 nan 8.380 nan 0.000 0.473 139 K N -0.049 120.358 120.400 0.010 0.000 2.127 139 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 139 K C 0.985 177.592 176.600 0.011 0.000 1.047 139 K CA 1.398 57.691 56.287 0.010 0.000 0.927 139 K CB 0.028 32.532 32.500 0.007 0.000 0.716 139 K HN 0.037 nan 8.250 nan 0.000 0.450 140 D N 1.033 121.438 120.400 0.009 0.000 2.084 140 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 140 D C 1.985 178.294 176.300 0.015 0.000 0.990 140 D CA 1.370 55.373 54.000 0.005 0.000 0.826 140 D CB -0.313 40.489 40.800 0.003 0.000 0.971 140 D HN 0.204 nan 8.370 nan 0.000 0.453 141 L N 1.318 122.554 121.223 0.023 0.000 2.083 141 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 141 L C 1.989 178.884 176.870 0.041 0.000 1.083 141 L CA 1.748 56.608 54.840 0.034 0.000 0.752 141 L CB -0.226 41.853 42.059 0.034 0.000 0.899 141 L HN -0.141 nan 8.230 nan 0.000 0.433 142 K N -0.427 119.993 120.400 0.034 0.000 2.026 142 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 142 K C 1.953 178.583 176.600 0.050 0.000 1.048 142 K CA 1.558 57.867 56.287 0.036 0.000 0.929 142 K CB -0.367 32.148 32.500 0.025 0.000 0.713 142 K HN 0.350 nan 8.250 nan 0.000 0.439 143 N N 0.334 119.061 118.700 0.045 0.000 2.120 143 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 143 N C 1.733 177.300 175.510 0.095 0.000 1.024 143 N CA 1.655 54.740 53.050 0.058 0.000 0.852 143 N CB -0.462 38.041 38.487 0.027 0.000 1.003 143 N HN 0.209 nan 8.380 nan 0.000 0.424 144 T N 1.361 115.960 114.554 0.076 0.000 2.867 144 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 144 T C 1.936 176.735 174.700 0.165 0.000 1.057 144 T CA 0.713 62.881 62.100 0.113 0.000 1.136 144 T CB 0.005 68.912 68.868 0.065 0.000 0.874 144 T HN 0.073 nan 8.240 nan 0.000 0.466 145 M N 1.380 121.048 119.600 0.113 0.000 2.132 145 M HA 0.002 4.482 4.480 -0.000 0.000 0.263 145 M C 2.299 178.664 176.300 0.108 0.000 1.065 145 M CA 1.403 56.763 55.300 0.099 0.000 1.122 145 M CB -1.078 31.563 32.600 0.068 0.000 1.365 145 M HN 0.314 nan 8.290 nan 0.000 0.411 146 Q N -1.674 118.194 119.800 0.114 0.000 2.050 146 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 146 Q C 2.033 178.131 176.000 0.163 0.000 0.980 146 Q CA 1.873 57.742 55.803 0.110 0.000 0.840 146 Q CB -0.477 28.320 28.738 0.099 0.000 0.898 146 Q HN 0.572 nan 8.270 nan 0.000 0.424 147 Y N 1.035 121.402 120.300 0.111 0.000 2.145 147 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 147 Y C 1.900 177.940 175.900 0.233 0.000 1.145 147 Y CA 1.327 59.546 58.100 0.197 0.000 1.148 147 Y CB -0.218 38.297 38.460 0.091 0.000 0.981 147 Y HN 0.006 nan 8.280 nan 0.000 0.507 148 L N -0.788 120.531 121.223 0.160 0.000 2.083 148 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 148 L C 2.647 179.534 176.870 0.028 0.000 1.083 148 L CA 2.031 56.908 54.840 0.061 0.000 0.752 148 L CB -0.601 41.535 42.059 0.128 0.000 0.899 148 L HN 0.284 nan 8.230 nan 0.000 0.433 149 T N -1.187 113.395 114.554 0.047 0.000 2.951 149 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 149 T C 1.693 176.388 174.700 -0.008 0.000 1.073 149 T CA 1.063 63.182 62.100 0.032 0.000 1.134 149 T CB -0.084 68.807 68.868 0.038 0.000 0.884 149 T HN 0.339 nan 8.240 nan 0.000 0.479 150 N N 0.031 118.699 118.700 -0.054 0.000 2.083 150 N HA -0.010 4.730 4.740 -0.000 0.000 0.190 150 N C 0.673 176.000 175.510 -0.304 0.000 1.047 150 N CA 1.085 54.005 53.050 -0.218 0.000 0.845 150 N CB -0.178 38.169 38.487 -0.235 0.000 1.025 150 N HN 0.368 nan 8.380 nan 0.000 0.428 151 F N 1.442 121.223 119.950 -0.282 0.000 2.696 151 F HA 0.209 4.736 4.527 -0.000 0.000 0.296 151 F C 0.832 176.518 175.800 -0.189 0.000 1.181 151 F CA -0.171 57.662 58.000 -0.279 0.000 1.411 151 F CB -0.156 38.534 39.000 -0.516 0.000 1.014 151 F HN -0.276 nan 8.300 nan 0.000 0.512 152 S N 0.763 116.477 115.700 0.022 0.000 2.498 152 S HA 0.122 4.592 4.470 -0.000 0.000 0.281 152 S C 1.608 176.143 174.600 -0.107 0.000 1.265 152 S CA -0.313 57.884 58.200 -0.006 0.000 1.071 152 S CB 0.651 63.877 63.200 0.043 0.000 0.894 152 S HN 0.408 nan 8.310 nan 0.000 0.491 153 R N 2.140 122.484 120.500 -0.261 0.000 2.062 153 R HA 0.080 4.420 4.340 -0.000 0.000 0.226 153 R C -0.461 175.267 176.300 -0.955 0.000 1.125 153 R CA 1.037 56.737 56.100 -0.666 0.000 0.966 153 R CB 0.106 29.892 30.300 -0.857 0.000 0.861 153 R HN 0.553 nan 8.270 nan 0.000 0.433 154 F N -0.425 119.491 119.950 -0.057 0.000 2.539 154 F HA 0.432 4.959 4.527 -0.000 0.000 0.328 154 F C 0.530 176.296 175.800 -0.057 0.000 1.148 154 F CA -0.821 57.134 58.000 -0.074 0.000 0.940 154 F CB 1.598 40.567 39.000 -0.052 0.000 1.194 154 F HN -0.355 nan 8.300 nan 0.000 0.438 155 R N 1.690 122.221 120.500 0.052 0.000 2.555 155 R HA 0.177 4.517 4.340 -0.000 0.000 0.272 155 R C -0.971 175.355 176.300 0.043 0.000 1.089 155 R CA 0.127 56.248 56.100 0.035 0.000 1.126 155 R CB -0.227 30.074 30.300 0.002 0.000 1.250 155 R HN 0.594 nan 8.270 nan 0.000 0.551 156 D N -0.276 120.160 120.400 0.061 0.000 2.896 156 D HA -0.002 4.638 4.640 -0.000 0.000 0.241 156 D C -0.078 176.240 176.300 0.030 0.000 1.188 156 D CA -0.475 53.546 54.000 0.035 0.000 0.879 156 D CB 2.059 42.871 40.800 0.019 0.000 1.553 156 D HN -0.144 nan 8.370 nan 0.000 0.515 157 Q N 1.160 120.973 119.800 0.020 0.000 2.234 157 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 157 Q C 0.987 176.982 176.000 -0.008 0.000 0.980 157 Q CA 1.957 57.767 55.803 0.012 0.000 0.869 157 Q CB 0.263 29.008 28.738 0.012 0.000 0.912 157 Q HN 0.418 nan 8.270 nan 0.000 0.436 158 E N -0.854 119.338 120.200 -0.013 0.000 2.015 158 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 158 E C 2.076 178.642 176.600 -0.056 0.000 0.991 158 E CA 1.891 58.274 56.400 -0.028 0.000 0.802 158 E CB -0.773 28.914 29.700 -0.022 0.000 0.759 158 E HN 0.586 nan 8.360 nan 0.000 0.447 159 T N -0.645 113.872 114.554 -0.061 0.000 2.746 159 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 159 T C 2.106 176.673 174.700 -0.222 0.000 1.039 159 T CA 1.261 63.285 62.100 -0.128 0.000 1.142 159 T CB -0.795 68.027 68.868 -0.076 0.000 0.866 159 T HN -0.001 nan 8.240 nan 0.000 0.444 160 V N 2.025 121.866 119.914 -0.122 0.000 2.407 160 V HA -0.020 4.100 4.120 -0.000 0.000 0.248 160 V C 3.070 179.101 176.094 -0.106 0.000 1.055 160 V CA 1.846 64.086 62.300 -0.101 0.000 1.049 160 V CB -1.493 30.346 31.823 0.026 0.000 0.662 160 V HN 0.718 nan 8.190 nan 0.000 0.455 161 G N -0.370 108.384 108.800 -0.077 0.000 2.433 161 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 161 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 161 G C 1.795 176.643 174.900 -0.087 0.000 1.186 161 G CA 1.030 46.091 45.100 -0.063 0.000 0.779 161 G HN 0.606 nan 8.290 nan 0.000 0.543 162 A N -0.051 122.702 122.820 -0.112 0.000 1.940 162 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 162 A C 2.617 180.109 177.584 -0.154 0.000 1.176 162 A CA 1.894 53.859 52.037 -0.120 0.000 0.631 162 A CB -0.645 18.279 19.000 -0.126 0.000 0.814 162 A HN 0.274 nan 8.150 nan 0.000 0.446 163 V N 0.098 119.869 119.914 -0.238 0.000 2.261 163 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 163 V C 2.418 178.430 176.094 -0.137 0.000 1.047 163 V CA 2.194 64.330 62.300 -0.273 0.000 1.015 163 V CB -0.642 30.870 31.823 -0.518 0.000 0.642 163 V HN 0.600 nan 8.190 nan 0.000 0.446 164 I N -0.587 119.923 120.570 -0.099 0.000 2.335 164 I HA -0.313 3.857 4.170 -0.000 0.000 0.251 164 I C 2.585 178.676 176.117 -0.044 0.000 1.129 164 I CA 1.438 62.707 61.300 -0.052 0.000 1.402 164 I CB -0.316 37.663 38.000 -0.034 0.000 1.069 164 I HN 0.323 nan 8.210 nan 0.000 0.424 165 Q N 0.265 120.032 119.800 -0.054 0.000 2.079 165 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 165 Q C 2.154 178.131 176.000 -0.038 0.000 0.974 165 Q CA 1.471 57.249 55.803 -0.042 0.000 0.840 165 Q CB -0.256 28.455 28.738 -0.045 0.000 0.898 165 Q HN 0.408 nan 8.270 nan 0.000 0.430 166 L N -0.536 120.656 121.223 -0.052 0.000 2.141 166 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 166 L C 1.529 178.383 176.870 -0.026 0.000 1.094 166 L CA 1.510 56.325 54.840 -0.042 0.000 0.763 166 L CB -0.051 41.972 42.059 -0.060 0.000 0.908 166 L HN 0.238 nan 8.230 nan 0.000 0.437 167 L N -1.333 119.874 121.223 -0.027 0.000 2.145 167 L HA -0.016 4.324 4.340 -0.000 0.000 0.201 167 L C 2.338 179.206 176.870 -0.003 0.000 1.075 167 L CA 0.388 55.222 54.840 -0.009 0.000 0.773 167 L CB -0.647 41.409 42.059 -0.004 0.000 0.936 167 L HN 0.029 nan 8.230 nan 0.000 0.451 168 K N 0.665 121.060 120.400 -0.008 0.000 2.360 168 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 168 K C 2.139 178.738 176.600 -0.001 0.000 1.046 168 K CA 1.390 57.674 56.287 -0.004 0.000 0.945 168 K CB -0.297 32.198 32.500 -0.009 0.000 0.750 168 K HN 0.408 nan 8.250 nan 0.000 0.464 169 S N 0.191 115.889 115.700 -0.003 0.000 2.515 169 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 169 S C 1.968 176.572 174.600 0.006 0.000 0.987 169 S CA 1.276 59.475 58.200 -0.001 0.000 0.936 169 S CB -0.525 62.671 63.200 -0.006 0.000 0.766 169 S HN 0.394 nan 8.310 nan 0.000 0.528 170 T N -1.500 113.060 114.554 0.011 0.000 2.770 170 T HA 0.321 4.671 4.350 -0.000 0.000 0.263 170 T C 1.907 176.621 174.700 0.024 0.000 1.039 170 T CA 1.127 63.238 62.100 0.019 0.000 1.142 170 T CB -1.192 67.691 68.868 0.026 0.000 0.868 170 T HN 1.275 nan 8.240 nan 0.000 0.435 171 G N 1.109 109.925 108.800 0.026 0.000 2.141 171 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.231 171 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.231 171 G C -0.083 174.847 174.900 0.051 0.000 0.984 171 G CA 0.063 45.182 45.100 0.032 0.000 0.660 171 G HN 0.652 nan 8.290 nan 0.000 0.525 172 L N 1.293 122.551 121.223 0.058 0.000 2.395 172 L HA 0.388 4.728 4.340 -0.000 0.000 0.269 172 L C 1.450 178.390 176.870 0.117 0.000 1.133 172 L CA -1.181 53.715 54.840 0.092 0.000 0.812 172 L CB 0.737 42.848 42.059 0.086 0.000 1.125 172 L HN 0.323 nan 8.230 nan 0.000 0.452 173 H N 4.360 123.470 119.070 0.066 0.000 3.092 173 H HA -0.060 4.496 4.556 -0.000 0.000 0.332 173 H C -1.839 173.554 175.328 0.108 0.000 1.029 173 H CA -0.672 55.427 56.048 0.086 0.000 1.376 173 H CB 1.267 31.086 29.762 0.096 0.000 1.329 173 H HN 0.374 nan 8.280 nan 0.000 0.598 174 P HA -0.216 nan 4.420 nan 0.000 0.216 174 P C 1.458 178.760 177.300 0.003 0.000 1.154 174 P CA 1.385 64.366 63.100 -0.197 0.000 0.865 174 P CB -0.224 31.339 31.700 -0.228 0.000 0.789 175 F N 0.683 120.632 119.950 -0.003 0.000 2.171 175 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 175 F C 2.072 177.965 175.800 0.155 0.000 1.090 175 F CA 1.546 59.650 58.000 0.172 0.000 1.293 175 F CB -0.354 38.835 39.000 0.316 0.000 1.013 175 F HN -0.080 nan 8.300 nan 0.000 0.486 176 E N -0.421 120.008 120.200 0.381 0.000 2.047 176 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 176 E C 2.358 179.001 176.600 0.072 0.000 0.987 176 E CA 1.501 58.024 56.400 0.205 0.000 0.799 176 E CB -0.473 29.360 29.700 0.223 0.000 0.752 176 E HN 0.254 nan 8.360 nan 0.000 0.449 177 V N 1.536 121.488 119.914 0.064 0.000 2.287 177 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 177 V C 2.336 178.426 176.094 -0.006 0.000 1.053 177 V CA 2.057 64.371 62.300 0.024 0.000 1.027 177 V CB -0.709 31.124 31.823 0.015 0.000 0.646 177 V HN 0.337 nan 8.190 nan 0.000 0.447 178 A N -1.313 121.480 122.820 -0.044 0.000 1.877 178 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 178 A C 2.183 179.692 177.584 -0.124 0.000 1.186 178 A CA 1.637 53.625 52.037 -0.081 0.000 0.620 178 A CB -0.479 18.447 19.000 -0.122 0.000 0.822 178 A HN 0.554 nan 8.150 nan 0.000 0.443 179 Q N -0.541 119.123 119.800 -0.227 0.000 2.119 179 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 179 Q C 2.089 178.046 176.000 -0.072 0.000 0.972 179 Q CA 1.176 56.853 55.803 -0.210 0.000 0.847 179 Q CB -0.291 28.262 28.738 -0.309 0.000 0.903 179 Q HN 0.701 nan 8.270 nan 0.000 0.433 180 L N -0.568 120.639 121.223 -0.027 0.000 2.275 180 L HA -0.069 4.271 4.340 -0.000 0.000 0.215 180 L C 2.057 178.953 176.870 0.044 0.000 1.119 180 L CA 0.933 55.783 54.840 0.016 0.000 0.790 180 L CB -0.279 41.798 42.059 0.030 0.000 0.919 180 L HN 0.211 nan 8.230 nan 0.000 0.443 181 G N -1.570 107.257 108.800 0.044 0.000 2.939 181 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.210 181 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.210 181 G C 1.490 176.441 174.900 0.086 0.000 1.160 181 G CA 0.701 45.870 45.100 0.116 0.000 0.770 181 G HN 0.452 nan 8.290 nan 0.000 0.543 182 S N -0.692 115.013 115.700 0.010 0.000 2.524 182 S HA 0.362 4.832 4.470 -0.000 0.000 0.222 182 S C 0.533 175.117 174.600 -0.026 0.000 1.040 182 S CA -0.384 57.803 58.200 -0.021 0.000 0.915 182 S CB 0.115 63.295 63.200 -0.033 0.000 0.831 182 S HN 0.056 nan 8.310 nan 0.000 0.492 183 L N 2.475 123.690 121.223 -0.014 0.000 2.272 183 L HA 0.687 5.027 4.340 -0.000 0.000 0.289 183 L C 0.103 176.975 176.870 0.005 0.000 1.032 183 L CA -0.689 54.150 54.840 -0.003 0.000 0.810 183 L CB 1.447 43.506 42.059 -0.001 0.000 1.205 183 L HN 0.231 nan 8.230 nan 0.000 0.422 184 A N 3.574 126.395 122.820 0.001 0.000 2.922 184 A HA 0.412 4.732 4.320 -0.000 0.000 0.298 184 A C -0.017 177.576 177.584 0.016 0.000 1.588 184 A CA -0.445 51.593 52.037 0.002 0.000 1.288 184 A CB -0.614 18.375 19.000 -0.019 0.000 1.130 184 A HN 0.757 nan 8.150 nan 0.000 0.557 185 C N 0.464 119.778 119.300 0.023 0.000 2.362 185 C HA 0.520 4.980 4.460 -0.000 0.000 0.363 185 C C 1.093 176.098 174.990 0.025 0.000 1.220 185 C CA -0.175 58.857 59.018 0.024 0.000 2.379 185 C CB 1.020 28.775 27.740 0.025 0.000 2.351 185 C HN 0.888 nan 8.230 nan 0.000 0.582 186 D N -1.139 119.274 120.400 0.022 0.000 2.457 186 D HA 0.106 4.746 4.640 -0.000 0.000 0.254 186 D C 0.097 176.408 176.300 0.020 0.000 1.097 186 D CA 0.562 54.575 54.000 0.021 0.000 0.870 186 D CB 0.278 41.089 40.800 0.018 0.000 1.253 186 D HN 0.584 nan 8.370 nan 0.000 0.500 187 T N -0.388 114.177 114.554 0.019 0.000 2.918 187 T HA 0.617 4.967 4.350 -0.000 0.000 0.286 187 T C 1.143 175.855 174.700 0.019 0.000 1.026 187 T CA -0.542 61.569 62.100 0.017 0.000 1.031 187 T CB 2.059 70.936 68.868 0.016 0.000 1.046 187 T HN -0.056 nan 8.240 nan 0.000 0.479 188 A N 0.898 123.728 122.820 0.018 0.000 1.930 188 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 188 A C 1.992 179.587 177.584 0.018 0.000 1.175 188 A CA 1.338 53.386 52.037 0.018 0.000 0.627 188 A CB -0.546 18.464 19.000 0.016 0.000 0.815 188 A HN 0.860 nan 8.150 nan 0.000 0.443 189 D N -0.515 119.895 120.400 0.016 0.000 2.123 189 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 189 D C 1.929 178.239 176.300 0.017 0.000 0.976 189 D CA 1.352 55.361 54.000 0.016 0.000 0.831 189 D CB -0.161 40.647 40.800 0.013 0.000 0.974 189 D HN 0.651 nan 8.370 nan 0.000 0.469 190 E N -0.054 120.156 120.200 0.018 0.000 2.077 190 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 190 E C 1.926 178.539 176.600 0.022 0.000 0.989 190 E CA 1.097 57.508 56.400 0.019 0.000 0.800 190 E CB -0.019 29.692 29.700 0.018 0.000 0.746 190 E HN 0.212 nan 8.360 nan 0.000 0.452 191 A N 1.267 124.101 122.820 0.023 0.000 1.873 191 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 191 A C 1.987 179.589 177.584 0.029 0.000 1.186 191 A CA 1.434 53.487 52.037 0.027 0.000 0.616 191 A CB -0.288 18.729 19.000 0.028 0.000 0.823 191 A HN 0.125 nan 8.150 nan 0.000 0.442 192 K N -0.527 119.889 120.400 0.027 0.000 2.555 192 K HA -0.001 4.318 4.320 -0.000 0.000 0.193 192 K C 1.239 177.854 176.600 0.026 0.000 1.032 192 K CA 1.261 57.564 56.287 0.027 0.000 1.004 192 K CB -0.035 32.479 32.500 0.023 0.000 0.804 192 K HN 0.525 nan 8.250 nan 0.000 0.496 193 T N 0.467 115.036 114.554 0.024 0.000 3.045 193 T HA 0.111 4.461 4.350 -0.000 0.000 0.239 193 T C 1.734 176.450 174.700 0.026 0.000 1.008 193 T CA 0.185 62.298 62.100 0.022 0.000 1.143 193 T CB 0.101 68.980 68.868 0.018 0.000 0.894 193 T HN 0.032 nan 8.240 nan 0.000 0.451 194 L N 0.343 121.583 121.223 0.028 0.000 2.109 194 L HA 0.226 4.566 4.340 -0.000 0.000 0.207 194 L C 0.403 177.299 176.870 0.042 0.000 1.086 194 L CA 0.999 55.857 54.840 0.030 0.000 0.760 194 L CB -0.226 41.848 42.059 0.025 0.000 0.910 194 L HN 0.200 nan 8.230 nan 0.000 0.437 195 I N 0.968 121.565 120.570 0.046 0.000 2.412 195 I HA 0.159 4.329 4.170 -0.000 0.000 0.279 195 I C -1.835 174.317 176.117 0.058 0.000 1.063 195 I CA -1.358 59.982 61.300 0.067 0.000 1.193 195 I CB 1.290 39.331 38.000 0.068 0.000 1.370 195 I HN -0.154 nan 8.210 nan 0.000 0.479 196 P HA 0.121 nan 4.420 nan 0.000 0.253 196 P C 0.816 178.135 177.300 0.032 0.000 1.260 196 P CA 0.383 63.504 63.100 0.036 0.000 0.800 196 P CB 0.370 32.086 31.700 0.027 0.000 1.162 197 S N -0.652 115.077 115.700 0.048 0.000 2.478 197 S HA 0.085 4.555 4.470 -0.000 0.000 0.222 197 S C 1.610 176.232 174.600 0.037 0.000 1.008 197 S CA 0.384 58.605 58.200 0.036 0.000 0.928 197 S CB -0.654 62.578 63.200 0.052 0.000 0.781 197 S HN 0.125 nan 8.310 nan 0.000 0.518 198 L N 1.825 123.076 121.223 0.047 0.000 1.948 198 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 198 L C 1.660 178.547 176.870 0.029 0.000 1.074 198 L CA 1.064 55.929 54.840 0.042 0.000 0.753 198 L CB -0.898 41.187 42.059 0.043 0.000 0.888 198 L HN 0.246 nan 8.230 nan 0.000 0.432 199 N N -1.131 117.584 118.700 0.025 0.000 3.347 199 N HA -0.370 4.370 4.740 -0.000 0.000 0.188 199 N C 0.739 176.259 175.510 0.017 0.000 0.246 199 N CA 2.465 55.526 53.050 0.018 0.000 2.183 199 N CB -1.041 37.454 38.487 0.014 0.000 1.294 199 N HN 0.392 nan 8.380 nan 0.000 0.397 200 N N 0.863 119.573 118.700 0.017 0.000 2.547 200 N HA 0.188 4.928 4.740 -0.000 0.000 0.285 200 N C 0.165 175.686 175.510 0.018 0.000 1.600 200 N CA -0.034 53.025 53.050 0.016 0.000 0.872 200 N CB 0.784 39.279 38.487 0.012 0.000 1.412 200 N HN 0.328 nan 8.380 nan 0.000 0.489 201 K N -0.187 120.226 120.400 0.022 0.000 2.243 201 K HA 0.131 4.451 4.320 -0.000 0.000 0.201 201 K C 0.539 177.155 176.600 0.027 0.000 1.051 201 K CA 0.705 57.008 56.287 0.026 0.000 0.970 201 K CB 0.956 33.477 32.500 0.035 0.000 0.755 201 K HN 0.159 nan 8.250 nan 0.000 0.465 202 I N -0.542 120.044 120.570 0.026 0.000 2.785 202 I HA 0.092 4.262 4.170 -0.000 0.000 0.302 202 I C -0.586 175.543 176.117 0.020 0.000 1.069 202 I CA -0.707 60.607 61.300 0.024 0.000 1.045 202 I CB 2.202 40.219 38.000 0.028 0.000 1.236 202 I HN -0.192 nan 8.210 nan 0.000 0.429 203 S N 3.346 119.057 115.700 0.017 0.000 2.564 203 S HA 0.132 4.602 4.470 -0.000 0.000 0.278 203 S C 0.579 175.188 174.600 0.015 0.000 1.333 203 S CA 0.133 58.342 58.200 0.015 0.000 1.048 203 S CB 0.578 63.785 63.200 0.012 0.000 0.900 203 S HN 0.715 nan 8.310 nan 0.000 0.505 204 D N 2.949 123.358 120.400 0.014 0.000 2.117 204 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 204 D C 1.190 177.499 176.300 0.014 0.000 0.987 204 D CA 1.931 55.940 54.000 0.014 0.000 0.829 204 D CB -0.142 40.666 40.800 0.013 0.000 0.961 204 D HN 0.708 nan 8.370 nan 0.000 0.460 205 D N 0.285 120.693 120.400 0.012 0.000 2.117 205 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 205 D C 1.848 178.155 176.300 0.011 0.000 0.982 205 D CA 0.688 54.695 54.000 0.011 0.000 0.828 205 D CB -0.083 40.722 40.800 0.009 0.000 0.967 205 D HN 0.083 nan 8.370 nan 0.000 0.464 206 E N 0.168 120.375 120.200 0.011 0.000 2.051 206 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 206 E C 2.068 178.676 176.600 0.014 0.000 0.991 206 E CA 0.398 56.805 56.400 0.011 0.000 0.799 206 E CB -0.197 29.510 29.700 0.012 0.000 0.748 206 E HN 0.202 nan 8.360 nan 0.000 0.449 207 L N 1.534 122.767 121.223 0.016 0.000 2.083 207 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 207 L C 2.293 179.174 176.870 0.019 0.000 1.083 207 L CA 1.876 56.727 54.840 0.020 0.000 0.752 207 L CB -0.353 41.720 42.059 0.022 0.000 0.899 207 L HN -0.004 nan 8.230 nan 0.000 0.433 208 E N -0.106 120.104 120.200 0.017 0.000 2.077 208 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 208 E C 2.295 178.903 176.600 0.015 0.000 0.989 208 E CA 1.471 57.880 56.400 0.016 0.000 0.800 208 E CB -0.078 29.630 29.700 0.014 0.000 0.746 208 E HN 0.433 nan 8.360 nan 0.000 0.452 209 R N -0.224 120.283 120.500 0.012 0.000 2.081 209 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 209 R C 2.509 178.815 176.300 0.010 0.000 1.131 209 R CA 1.705 57.811 56.100 0.009 0.000 0.960 209 R CB -0.471 29.833 30.300 0.007 0.000 0.856 209 R HN 0.270 nan 8.270 nan 0.000 0.436 210 I N 0.603 121.180 120.570 0.012 0.000 2.142 210 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 210 I C 2.206 178.335 176.117 0.020 0.000 1.078 210 I CA 1.340 62.648 61.300 0.012 0.000 1.343 210 I CB -0.425 37.584 38.000 0.015 0.000 1.046 210 I HN 0.086 nan 8.210 nan 0.000 0.405 211 L N 0.580 121.818 121.223 0.025 0.000 1.990 211 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 211 L C 2.618 179.508 176.870 0.033 0.000 1.072 211 L CA 1.788 56.648 54.840 0.033 0.000 0.755 211 L CB -0.514 41.562 42.059 0.028 0.000 0.889 211 L HN 0.163 nan 8.230 nan 0.000 0.432 212 K N -0.938 119.476 120.400 0.024 0.000 2.209 212 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 212 K C 2.109 178.721 176.600 0.020 0.000 1.048 212 K CA 0.810 57.110 56.287 0.021 0.000 0.940 212 K CB -0.002 32.507 32.500 0.015 0.000 0.729 212 K HN 0.205 nan 8.250 nan 0.000 0.451 213 E N 0.592 120.801 120.200 0.016 0.000 2.107 213 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 213 E C 1.918 178.527 176.600 0.015 0.000 0.982 213 E CA 0.612 57.015 56.400 0.006 0.000 0.809 213 E CB 0.106 29.801 29.700 -0.007 0.000 0.756 213 E HN 0.121 nan 8.360 nan 0.000 0.459 214 L N 1.368 122.614 121.223 0.039 0.000 2.042 214 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 214 L C 2.563 179.519 176.870 0.143 0.000 1.076 214 L CA 2.049 56.947 54.840 0.098 0.000 0.749 214 L CB -1.676 40.467 42.059 0.140 0.000 0.893 214 L HN 0.151 nan 8.230 nan 0.000 0.432 215 S N -1.118 114.636 115.700 0.089 0.000 2.419 215 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 215 S C 1.705 176.342 174.600 0.062 0.000 1.016 215 S CA 1.087 59.330 58.200 0.072 0.000 0.974 215 S CB -0.408 62.818 63.200 0.043 0.000 0.786 215 S HN 0.470 nan 8.310 nan 0.000 0.492 216 N N 1.547 120.275 118.700 0.047 0.000 2.250 216 N HA 0.163 4.903 4.740 -0.000 0.000 0.181 216 N C 1.588 177.119 175.510 0.035 0.000 1.017 216 N CA 0.946 54.013 53.050 0.029 0.000 0.866 216 N CB -0.313 38.181 38.487 0.010 0.000 0.985 216 N HN 0.408 nan 8.380 nan 0.000 0.429 217 L N 1.275 122.524 121.223 0.043 0.000 2.456 217 L HA -0.012 4.328 4.340 -0.000 0.000 0.224 217 L C 0.646 177.628 176.870 0.187 0.000 1.148 217 L CA 0.509 55.359 54.840 0.018 0.000 0.825 217 L CB -0.179 41.790 42.059 -0.150 0.000 0.937 217 L HN -0.005 nan 8.230 nan 0.000 0.450 218 E N 0.919 121.271 120.200 0.253 0.000 2.481 218 E HA -0.031 4.319 4.350 -0.000 0.000 0.263 218 E C 0.022 176.671 176.600 0.082 0.000 0.992 218 E CA 0.455 56.981 56.400 0.210 0.000 0.938 218 E CB 0.516 30.253 29.700 0.063 0.000 0.933 218 E HN 0.034 nan 8.360 nan 0.000 0.453 219 T N 3.330 117.873 114.554 -0.017 0.000 2.780 219 T HA 0.263 4.613 4.350 -0.000 0.000 0.294 219 T C 0.222 174.742 174.700 -0.301 0.000 0.949 219 T CA -0.403 61.609 62.100 -0.148 0.000 1.074 219 T CB 0.317 69.068 68.868 -0.195 0.000 0.910 219 T HN 0.230 nan 8.240 nan 0.000 0.501 220 L N 4.777 125.880 121.223 -0.200 0.000 2.276 220 L HA 0.451 4.791 4.340 -0.000 0.000 0.286 220 L C -0.677 176.102 176.870 -0.152 0.000 1.061 220 L CA -0.546 54.203 54.840 -0.152 0.000 0.807 220 L CB 0.298 42.326 42.059 -0.052 0.000 1.177 220 L HN 0.602 nan 8.230 nan 0.000 0.429 221 Y N 0.000 120.283 120.300 -0.028 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.080 58.100 -0.034 0.000 1.940 221 Y CB 0.000 38.429 38.460 -0.052 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758