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 2v17_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVQITQSPSY LAASPGETIT INcRASKSIR KFLAWYREKP GKTNKLLIYS DATA SEQUENCE GSTLQSGTPS RFSGSGSGTD FTLTISRLEP EDFAMYYcQQ HNDYPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.811 40.800 0.019 0.000 0.688 2 V N 1.654 121.564 119.914 -0.005 0.000 2.439 2 V HA 0.141 4.219 4.120 -0.070 0.000 0.271 2 V C 0.235 176.324 176.094 -0.007 0.000 1.040 2 V CA 0.034 62.328 62.300 -0.011 0.000 1.002 2 V CB 0.408 32.210 31.823 -0.035 0.000 1.000 2 V HN 0.327 nan 8.190 nan 0.000 0.477 3 Q N 4.972 124.776 119.800 0.007 0.000 2.256 3 Q HA 0.617 4.915 4.340 -0.070 0.000 0.254 3 Q C -0.340 175.670 176.000 0.017 0.000 0.916 3 Q CA -0.096 55.718 55.803 0.018 0.000 0.932 3 Q CB 1.678 30.431 28.738 0.026 0.000 1.207 3 Q HN 0.798 nan 8.270 nan 0.000 0.426 4 I N -0.995 119.587 120.570 0.020 0.000 2.406 4 I HA 0.529 4.657 4.170 -0.070 0.000 0.290 4 I C -0.672 175.475 176.117 0.050 0.000 0.999 4 I CA -0.855 60.456 61.300 0.019 0.000 1.124 4 I CB 1.976 39.957 38.000 -0.031 0.000 1.289 4 I HN 0.304 nan 8.210 nan 0.000 0.441 5 T N 5.575 120.165 114.554 0.060 0.000 2.770 5 T HA 0.252 4.560 4.350 -0.070 0.000 0.297 5 T C -0.320 174.438 174.700 0.097 0.000 0.997 5 T CA -0.233 61.912 62.100 0.076 0.000 0.949 5 T CB 0.939 69.848 68.868 0.069 0.000 0.941 5 T HN 0.654 nan 8.240 nan 0.000 0.457 6 Q N 2.909 122.777 119.800 0.114 0.000 2.271 6 Q HA 0.599 4.897 4.340 -0.070 0.000 0.258 6 Q C -0.742 175.342 176.000 0.140 0.000 0.936 6 Q CA -0.588 55.305 55.803 0.151 0.000 0.909 6 Q CB 0.781 29.624 28.738 0.175 0.000 1.253 6 Q HN 0.761 nan 8.270 nan 0.000 0.440 7 S N 3.561 119.349 115.700 0.146 0.000 2.541 7 S HA 0.711 5.139 4.470 -0.070 0.000 0.271 7 S C -2.879 171.781 174.600 0.100 0.000 1.133 7 S CA -1.299 56.968 58.200 0.111 0.000 0.876 7 S CB 1.966 65.220 63.200 0.090 0.000 1.105 7 S HN 0.533 nan 8.310 nan 0.000 0.470 8 P HA 0.373 nan 4.420 nan 0.000 0.276 8 P C 0.272 177.632 177.300 0.099 0.000 1.261 8 P CA -0.491 62.657 63.100 0.080 0.000 0.800 8 P CB 0.831 32.568 31.700 0.062 0.000 1.066 9 S N -1.059 114.710 115.700 0.116 0.000 2.489 9 S HA 0.013 4.441 4.470 -0.070 0.000 0.228 9 S C 0.248 174.957 174.600 0.183 0.000 0.995 9 S CA 0.708 58.985 58.200 0.127 0.000 0.934 9 S CB -0.625 62.639 63.200 0.107 0.000 0.771 9 S HN 0.638 nan 8.310 nan 0.000 0.522 10 Y N 0.330 120.653 120.300 0.039 0.000 2.479 10 Y HA 0.609 5.117 4.550 -0.071 0.000 0.338 10 Y C -1.949 173.984 175.900 0.054 0.000 1.055 10 Y CA -1.330 56.798 58.100 0.046 0.000 1.023 10 Y CB 0.878 39.352 38.460 0.023 0.000 1.287 10 Y HN -0.132 nan 8.280 nan 0.000 0.447 11 L N 5.129 125.966 121.223 -0.644 0.000 2.431 11 L HA 0.896 5.194 4.340 -0.070 0.000 0.266 11 L C -0.982 175.508 176.870 -0.633 0.000 0.978 11 L CA -0.942 53.541 54.840 -0.595 0.000 0.822 11 L CB 1.913 43.833 42.059 -0.233 0.000 1.310 11 L HN 0.862 nan 8.230 nan 0.000 0.409 12 A N 2.416 124.975 122.820 -0.436 0.000 2.330 12 A HA 1.019 5.297 4.320 -0.070 0.000 0.327 12 A C -0.686 176.928 177.584 0.050 0.000 1.155 12 A CA 0.191 52.188 52.037 -0.068 0.000 0.803 12 A CB 1.438 20.500 19.000 0.104 0.000 1.208 12 A HN 1.027 nan 8.150 nan 0.000 0.477 13 A N 1.099 124.033 122.820 0.190 0.000 2.568 13 A HA 0.894 5.172 4.320 -0.070 0.000 0.291 13 A C -0.343 177.371 177.584 0.217 0.000 1.159 13 A CA -0.414 51.747 52.037 0.206 0.000 0.679 13 A CB 0.938 20.051 19.000 0.188 0.000 1.285 13 A HN 1.085 nan 8.150 nan 0.000 0.428 14 S N 0.488 116.290 115.700 0.171 0.000 2.600 14 S HA 0.760 5.188 4.470 -0.070 0.000 0.300 14 S C -2.853 171.876 174.600 0.217 0.000 1.087 14 S CA -1.152 57.089 58.200 0.069 0.000 0.965 14 S CB 1.589 64.781 63.200 -0.014 0.000 1.089 14 S HN 0.512 nan 8.310 nan 0.000 0.496 15 P HA 0.211 nan 4.420 nan 0.000 0.266 15 P C 0.875 178.226 177.300 0.085 0.000 1.195 15 P CA 1.102 64.311 63.100 0.181 0.000 0.768 15 P CB 0.193 31.953 31.700 0.100 0.000 0.838 16 G N 1.209 110.046 108.800 0.062 0.000 2.199 16 G HA2 -0.226 3.692 3.960 -0.070 0.000 0.254 16 G HA3 -0.226 3.692 3.960 -0.070 0.000 0.254 16 G C 0.184 175.080 174.900 -0.006 0.000 0.982 16 G CA -0.121 44.988 45.100 0.015 0.000 0.632 16 G HN 0.547 nan 8.290 nan 0.000 0.529 17 E N -0.295 119.909 120.200 0.007 0.000 2.561 17 E HA 0.619 4.927 4.350 -0.070 0.000 0.254 17 E C -0.131 176.424 176.600 -0.076 0.000 1.213 17 E CA 0.022 56.410 56.400 -0.020 0.000 0.995 17 E CB 1.209 30.915 29.700 0.010 0.000 1.233 17 E HN 0.113 nan 8.360 nan 0.000 0.556 18 T N 0.394 114.891 114.554 -0.095 0.000 2.876 18 T HA 0.588 4.896 4.350 -0.070 0.000 0.289 18 T C -1.207 173.398 174.700 -0.158 0.000 1.014 18 T CA -0.699 61.309 62.100 -0.153 0.000 0.986 18 T CB 0.527 69.313 68.868 -0.137 0.000 1.021 18 T HN 0.405 nan 8.240 nan 0.000 0.458 19 I N 0.761 121.197 120.570 -0.224 0.000 2.934 19 I HA 0.852 4.980 4.170 -0.070 0.000 0.306 19 I C -0.608 175.359 176.117 -0.251 0.000 1.110 19 I CA -0.587 60.584 61.300 -0.215 0.000 1.019 19 I CB 2.340 40.199 38.000 -0.234 0.000 1.227 19 I HN 0.474 nan 8.210 nan 0.000 0.434 20 T N 4.429 118.861 114.554 -0.204 0.000 2.893 20 T HA 0.738 5.046 4.350 -0.070 0.000 0.293 20 T C -0.584 174.016 174.700 -0.166 0.000 1.027 20 T CA -0.267 61.711 62.100 -0.202 0.000 0.988 20 T CB 1.278 70.064 68.868 -0.137 0.000 1.043 20 T HN 0.508 nan 8.240 nan 0.000 0.461 21 I N 2.806 123.259 120.570 -0.195 0.000 2.569 21 I HA 0.446 4.574 4.170 -0.070 0.000 0.296 21 I C -0.349 175.806 176.117 0.062 0.000 1.028 21 I CA -0.928 60.332 61.300 -0.066 0.000 1.082 21 I CB 2.156 40.108 38.000 -0.080 0.000 1.264 21 I HN 0.543 nan 8.210 nan 0.000 0.429 22 N N 3.725 122.532 118.700 0.177 0.000 2.370 22 N HA 0.624 5.322 4.740 -0.070 0.000 0.303 22 N C -1.462 174.254 175.510 0.344 0.000 1.103 22 N CA -0.490 52.710 53.050 0.251 0.000 0.848 22 N CB 2.197 40.772 38.487 0.146 0.000 1.235 22 N HN 0.460 nan 8.380 nan 0.000 0.496 23 c N 1.672 120.494 118.600 0.371 0.000 2.481 23 c HA 0.515 5.043 4.570 -0.070 0.000 0.324 23 c C -1.167 173.061 174.090 0.229 0.000 1.170 23 c CA -0.636 55.836 56.329 0.240 0.000 1.361 23 c CB 0.052 42.620 42.510 0.096 0.000 1.977 23 c HN 0.747 nan 8.230 nan 0.000 0.459 24 R N 3.833 124.426 120.500 0.154 0.000 2.480 24 R HA 0.698 4.996 4.340 -0.070 0.000 0.306 24 R C -0.416 175.945 176.300 0.102 0.000 0.958 24 R CA -0.238 55.950 56.100 0.147 0.000 0.861 24 R CB 1.929 32.293 30.300 0.107 0.000 1.171 24 R HN 0.828 nan 8.270 nan 0.000 0.445 25 A N 1.107 123.996 122.820 0.115 0.000 2.295 25 A HA 0.281 4.559 4.320 -0.070 0.000 0.318 25 A C 1.081 178.698 177.584 0.056 0.000 1.134 25 A CA -0.528 51.547 52.037 0.063 0.000 0.827 25 A CB 0.984 20.019 19.000 0.059 0.000 1.136 25 A HN 0.856 nan 8.150 nan 0.000 0.493 26 S N 0.499 116.220 115.700 0.035 0.000 2.453 26 S HA 0.017 4.445 4.470 -0.070 0.000 0.231 26 S C 0.595 175.213 174.600 0.029 0.000 1.005 26 S CA 1.069 59.287 58.200 0.031 0.000 0.949 26 S CB -0.541 62.673 63.200 0.024 0.000 0.774 26 S HN 0.886 nan 8.310 nan 0.000 0.510 27 K N -0.072 120.346 120.400 0.030 0.000 2.522 27 K HA 0.562 4.840 4.320 -0.070 0.000 0.275 27 K C -0.825 175.800 176.600 0.041 0.000 1.006 27 K CA -0.752 55.552 56.287 0.030 0.000 0.890 27 K CB 1.154 33.667 32.500 0.021 0.000 1.475 27 K HN -0.123 nan 8.250 nan 0.000 0.441 28 S N 0.711 116.435 115.700 0.041 0.000 2.563 28 S HA 0.070 4.498 4.470 -0.070 0.000 0.294 28 S C 0.787 175.421 174.600 0.058 0.000 1.279 28 S CA -0.514 57.720 58.200 0.056 0.000 1.069 28 S CB -0.387 62.836 63.200 0.039 0.000 0.828 28 S HN 0.592 nan 8.310 nan 0.000 0.497 29 I N 2.263 122.886 120.570 0.089 0.000 3.856 29 I HA 0.412 4.540 4.170 -0.070 0.000 0.330 29 I C 0.673 176.849 176.117 0.099 0.000 1.546 29 I CA -0.878 60.459 61.300 0.061 0.000 1.132 29 I CB -0.143 37.839 38.000 -0.029 0.000 1.157 29 I HN 0.699 nan 8.210 nan 0.000 0.440 30 R N 2.627 123.178 120.500 0.085 0.000 3.923 30 R HA -0.278 4.020 4.340 -0.070 0.000 0.400 30 R C 0.797 177.043 176.300 -0.090 0.000 0.241 30 R CA 2.286 58.386 56.100 -0.001 0.000 1.284 30 R CB -1.224 29.120 30.300 0.075 0.000 1.006 30 R HN 0.615 nan 8.270 nan 0.000 0.559 31 K N 0.763 120.833 120.400 -0.550 0.000 2.397 31 K HA 0.211 4.489 4.320 -0.070 0.000 0.202 31 K C -0.155 176.131 176.600 -0.523 0.000 1.022 31 K CA 0.251 56.276 56.287 -0.438 0.000 1.141 31 K CB 0.382 32.549 32.500 -0.555 0.000 0.857 31 K HN 0.179 nan 8.250 nan 0.000 0.514 32 F N 2.262 122.110 119.950 -0.171 0.000 2.573 32 F HA 0.319 4.804 4.527 -0.070 0.000 0.349 32 F C -0.419 174.966 175.800 -0.690 0.000 1.213 32 F CA -1.139 56.491 58.000 -0.617 0.000 1.300 32 F CB 0.239 38.742 39.000 -0.828 0.000 1.661 32 F HN 0.003 nan 8.300 nan 0.000 0.616 33 L N 1.852 122.842 121.223 -0.388 0.000 2.362 33 L HA 0.894 5.192 4.340 -0.070 0.000 0.275 33 L C -0.434 176.386 176.870 -0.083 0.000 0.998 33 L CA -0.541 54.035 54.840 -0.440 0.000 0.820 33 L CB 1.477 42.895 42.059 -1.067 0.000 1.270 33 L HN 0.356 nan 8.230 nan 0.000 0.415 34 A N 3.406 126.158 122.820 -0.113 0.000 2.330 34 A HA 0.842 5.120 4.320 -0.070 0.000 0.329 34 A C -1.908 175.431 177.584 -0.408 0.000 1.135 34 A CA -0.465 51.493 52.037 -0.132 0.000 0.817 34 A CB 0.759 19.677 19.000 -0.136 0.000 1.269 34 A HN 0.721 nan 8.150 nan 0.000 0.469 35 W N -0.538 120.622 121.300 -0.233 0.000 2.819 35 W HA 0.669 5.289 4.660 -0.068 0.000 0.337 35 W C -1.327 174.975 176.519 -0.362 0.000 1.077 35 W CA -0.010 57.271 57.345 -0.107 0.000 1.226 35 W CB 1.616 31.103 29.460 0.045 0.000 1.419 35 W HN 0.612 nan 8.180 nan 0.000 0.502 36 Y N 0.860 121.453 120.300 0.489 0.000 2.545 36 Y HA 0.583 5.091 4.550 -0.071 0.000 0.348 36 Y C -0.121 175.955 175.900 0.293 0.000 1.002 36 Y CA -1.614 56.689 58.100 0.337 0.000 1.039 36 Y CB 2.193 40.839 38.460 0.310 0.000 1.271 36 Y HN 0.260 nan 8.280 nan 0.000 0.467 37 R N 1.946 122.594 120.500 0.247 0.000 2.445 37 R HA 0.400 4.698 4.340 -0.070 0.000 0.308 37 R C -1.182 175.119 176.300 0.003 0.000 0.961 37 R CA -0.542 55.492 56.100 -0.111 0.000 0.862 37 R CB 1.307 31.506 30.300 -0.169 0.000 1.144 37 R HN 0.864 nan 8.270 nan 0.000 0.447 38 E N 4.004 124.173 120.200 -0.051 0.000 2.222 38 E HA 0.340 4.648 4.350 -0.070 0.000 0.267 38 E C -1.469 175.119 176.600 -0.021 0.000 0.884 38 E CA -0.772 55.648 56.400 0.034 0.000 0.764 38 E CB 1.425 31.235 29.700 0.183 0.000 1.169 38 E HN 0.469 nan 8.360 nan 0.000 0.413 39 K N 4.023 124.427 120.400 0.007 0.000 2.535 39 K HA 0.374 4.652 4.320 -0.070 0.000 0.251 39 K C -2.766 173.850 176.600 0.026 0.000 0.942 39 K CA -1.914 54.382 56.287 0.015 0.000 0.798 39 K CB 2.153 34.663 32.500 0.016 0.000 1.267 39 K HN 0.347 nan 8.250 nan 0.000 0.434 40 P HA 0.013 nan 4.420 nan 0.000 0.262 40 P C 0.616 177.929 177.300 0.023 0.000 1.182 40 P CA 0.972 64.089 63.100 0.029 0.000 0.761 40 P CB 0.646 32.367 31.700 0.035 0.000 0.795 41 G N 1.906 110.716 108.800 0.017 0.000 2.241 41 G HA2 -0.220 3.698 3.960 -0.070 0.000 0.244 41 G HA3 -0.220 3.698 3.960 -0.070 0.000 0.244 41 G C 0.100 175.008 174.900 0.012 0.000 0.998 41 G CA -0.126 44.982 45.100 0.013 0.000 0.621 41 G HN 0.547 nan 8.290 nan 0.000 0.519 42 K N 0.860 121.269 120.400 0.015 0.000 2.238 42 K HA 0.627 4.905 4.320 -0.070 0.000 0.239 42 K C 0.419 177.026 176.600 0.012 0.000 0.987 42 K CA -0.087 56.209 56.287 0.015 0.000 0.857 42 K CB 1.573 34.085 32.500 0.020 0.000 1.154 42 K HN 0.279 nan 8.250 nan 0.000 0.439 43 T N -0.842 113.719 114.554 0.012 0.000 2.913 43 T HA 0.234 4.542 4.350 -0.070 0.000 0.287 43 T C 0.303 175.017 174.700 0.024 0.000 1.008 43 T CA -0.966 61.140 62.100 0.010 0.000 1.067 43 T CB 0.473 69.346 68.868 0.007 0.000 0.996 43 T HN 0.306 nan 8.240 nan 0.000 0.513 44 N N 1.729 120.442 118.700 0.022 0.000 2.441 44 N HA 0.165 4.863 4.740 -0.070 0.000 0.251 44 N C -0.338 175.241 175.510 0.115 0.000 1.242 44 N CA 0.004 53.092 53.050 0.063 0.000 0.898 44 N CB 0.463 38.961 38.487 0.018 0.000 1.100 44 N HN 0.699 nan 8.380 nan 0.000 0.443 45 K N 1.787 122.286 120.400 0.166 0.000 2.323 45 K HA 0.307 4.585 4.320 -0.070 0.000 0.259 45 K C -1.085 175.644 176.600 0.216 0.000 0.947 45 K CA -0.777 55.595 56.287 0.142 0.000 0.819 45 K CB 0.900 33.435 32.500 0.058 0.000 1.109 45 K HN 0.290 nan 8.250 nan 0.000 0.429 46 L N 6.335 127.657 121.223 0.166 0.000 2.313 46 L HA 0.203 4.501 4.340 -0.070 0.000 0.282 46 L C -0.055 176.780 176.870 -0.060 0.000 1.092 46 L CA 0.369 55.206 54.840 -0.004 0.000 0.831 46 L CB 0.558 42.636 42.059 0.032 0.000 1.159 46 L HN 0.882 nan 8.230 nan 0.000 0.442 47 L N 5.281 126.440 121.223 -0.106 0.000 2.269 47 L HA 0.335 4.633 4.340 -0.070 0.000 0.200 47 L C 0.321 177.163 176.870 -0.046 0.000 1.069 47 L CA 0.349 55.105 54.840 -0.139 0.000 0.804 47 L CB 0.022 41.981 42.059 -0.165 0.000 0.987 47 L HN 0.461 nan 8.230 nan 0.000 0.468 48 I N -1.024 119.579 120.570 0.056 0.000 2.722 48 I HA 0.286 4.414 4.170 -0.070 0.000 0.295 48 I C -1.460 174.770 176.117 0.187 0.000 1.161 48 I CA -0.890 60.483 61.300 0.122 0.000 1.032 48 I CB 2.626 40.742 38.000 0.194 0.000 1.244 48 I HN -0.041 nan 8.210 nan 0.000 0.421 49 Y N 1.181 121.523 120.300 0.071 0.000 2.609 49 Y HA 0.577 5.085 4.550 -0.071 0.000 0.342 49 Y C 0.416 176.464 175.900 0.247 0.000 1.058 49 Y CA -1.657 56.504 58.100 0.101 0.000 1.055 49 Y CB 1.322 39.751 38.460 -0.053 0.000 1.292 49 Y HN 0.536 nan 8.280 nan 0.000 0.476 50 S N 0.921 116.983 115.700 0.604 0.000 3.581 50 S HA -0.086 4.342 4.470 -0.070 0.000 0.354 50 S C 1.283 175.929 174.600 0.078 0.000 1.059 50 S CA 1.652 60.063 58.200 0.353 0.000 1.060 50 S CB -1.771 61.660 63.200 0.385 0.000 0.908 50 S HN 2.323 nan 8.310 nan 0.000 0.475 51 G N 0.012 108.900 108.800 0.147 0.000 2.550 51 G HA2 -0.408 3.510 3.960 -0.070 0.000 0.233 51 G HA3 -0.408 3.510 3.960 -0.070 0.000 0.233 51 G C 0.797 175.823 174.900 0.210 0.000 1.170 51 G CA 1.138 46.389 45.100 0.251 0.000 0.693 51 G HN 1.950 nan 8.290 nan 0.000 0.512 52 S N -1.327 114.411 115.700 0.063 0.000 2.817 52 S HA 0.399 4.827 4.470 -0.070 0.000 0.262 52 S C 0.365 174.918 174.600 -0.079 0.000 1.051 52 S CA 1.105 59.311 58.200 0.009 0.000 1.185 52 S CB 0.656 63.852 63.200 -0.006 0.000 1.152 52 S HN 0.767 nan 8.310 nan 0.000 0.653 53 T N 4.315 118.741 114.554 -0.214 0.000 2.780 53 T HA 0.520 4.828 4.350 -0.070 0.000 0.294 53 T C -0.462 174.041 174.700 -0.329 0.000 0.949 53 T CA -0.289 61.584 62.100 -0.379 0.000 1.074 53 T CB 0.618 69.015 68.868 -0.785 0.000 0.910 53 T HN 0.101 nan 8.240 nan 0.000 0.501 54 L N 3.818 124.956 121.223 -0.143 0.000 2.410 54 L HA 0.264 4.562 4.340 -0.070 0.000 0.273 54 L C 0.562 177.467 176.870 0.057 0.000 1.144 54 L CA 0.012 54.830 54.840 -0.037 0.000 0.863 54 L CB 0.276 42.331 42.059 -0.007 0.000 1.140 54 L HN 0.608 nan 8.230 nan 0.000 0.463 55 Q N 2.241 122.122 119.800 0.135 0.000 2.352 55 Q HA 0.186 4.484 4.340 -0.070 0.000 0.260 55 Q C 0.224 176.273 176.000 0.081 0.000 0.976 55 Q CA 0.232 56.154 55.803 0.199 0.000 0.881 55 Q CB 0.892 29.716 28.738 0.143 0.000 1.235 55 Q HN 0.658 nan 8.270 nan 0.000 0.419 56 S N 2.847 118.594 115.700 0.079 0.000 2.563 56 S HA 0.350 4.778 4.470 -0.070 0.000 0.294 56 S C 0.955 175.565 174.600 0.016 0.000 1.279 56 S CA 0.910 59.135 58.200 0.041 0.000 1.069 56 S CB -0.448 62.774 63.200 0.036 0.000 0.828 56 S HN 1.387 nan 8.310 nan 0.000 0.497 57 G N 3.222 112.027 108.800 0.008 0.000 2.194 57 G HA2 -0.211 3.708 3.960 -0.070 0.000 0.236 57 G HA3 -0.211 3.708 3.960 -0.070 0.000 0.236 57 G C 0.177 175.058 174.900 -0.031 0.000 0.987 57 G CA 0.191 45.289 45.100 -0.004 0.000 0.635 57 G HN 0.995 nan 8.290 nan 0.000 0.520 58 T N 4.014 118.536 114.554 -0.053 0.000 2.743 58 T HA 0.545 4.853 4.350 -0.070 0.000 0.293 58 T C -1.898 172.787 174.700 -0.024 0.000 0.945 58 T CA -0.673 61.350 62.100 -0.127 0.000 1.030 58 T CB 1.950 70.695 68.868 -0.204 0.000 0.912 58 T HN 0.195 nan 8.240 nan 0.000 0.483 59 P HA 0.108 nan 4.420 nan 0.000 0.268 59 P C 0.888 178.300 177.300 0.186 0.000 1.208 59 P CA -0.163 63.020 63.100 0.139 0.000 0.777 59 P CB 0.559 32.383 31.700 0.206 0.000 0.875 60 S N 1.773 117.539 115.700 0.110 0.000 2.469 60 S HA -0.153 4.275 4.470 -0.070 0.000 0.238 60 S C 1.499 176.142 174.600 0.071 0.000 0.998 60 S CA 0.755 59.002 58.200 0.078 0.000 0.957 60 S CB -0.502 62.721 63.200 0.039 0.000 0.764 60 S HN 0.495 nan 8.310 nan 0.000 0.514 61 R N -0.500 120.046 120.500 0.076 0.000 2.339 61 R HA 0.073 4.371 4.340 -0.070 0.000 0.199 61 R C -0.554 175.650 176.300 -0.160 0.000 1.018 61 R CA 0.219 56.289 56.100 -0.050 0.000 1.036 61 R CB -0.555 29.680 30.300 -0.108 0.000 0.899 61 R HN 0.365 nan 8.270 nan 0.000 0.473 62 F N 1.256 121.155 119.950 -0.086 0.000 2.411 62 F HA 0.311 4.796 4.527 -0.071 0.000 0.350 62 F C 0.379 176.107 175.800 -0.120 0.000 1.114 62 F CA -0.454 57.472 58.000 -0.124 0.000 1.135 62 F CB 1.843 40.784 39.000 -0.098 0.000 1.120 62 F HN -0.131 nan 8.300 nan 0.000 0.495 63 S N 2.170 117.852 115.700 -0.029 0.000 2.557 63 S HA 0.840 5.268 4.470 -0.070 0.000 0.291 63 S C -0.416 174.127 174.600 -0.096 0.000 1.116 63 S CA -0.483 57.683 58.200 -0.055 0.000 0.992 63 S CB 1.094 64.239 63.200 -0.090 0.000 1.028 63 S HN 0.914 nan 8.310 nan 0.000 0.484 64 G N 1.804 110.578 108.800 -0.044 0.000 2.519 64 G HA2 0.746 4.664 3.960 -0.070 0.000 0.307 64 G HA3 0.746 4.664 3.960 -0.070 0.000 0.307 64 G C -0.971 173.961 174.900 0.053 0.000 1.266 64 G CA -0.539 44.555 45.100 -0.010 0.000 0.970 64 G HN 1.245 nan 8.290 nan 0.000 0.481 65 S N -0.974 114.790 115.700 0.107 0.000 2.588 65 S HA 0.952 5.380 4.470 -0.070 0.000 0.269 65 S C -0.243 174.391 174.600 0.056 0.000 1.157 65 S CA -0.063 58.176 58.200 0.066 0.000 0.824 65 S CB 1.706 64.897 63.200 -0.015 0.000 1.126 65 S HN 2.599 nan 8.310 nan 0.000 0.464 66 G N 0.023 108.740 108.800 -0.138 0.000 2.339 66 G HA2 0.511 4.429 3.960 -0.070 0.000 0.381 66 G HA3 0.511 4.429 3.960 -0.070 0.000 0.381 66 G C -0.842 173.592 174.900 -0.777 0.000 1.400 66 G CA 0.045 44.801 45.100 -0.574 0.000 1.002 66 G HN 2.311 nan 8.290 nan 0.000 0.633 67 S N -1.133 113.985 115.700 -0.970 0.000 2.552 67 S HA 0.942 5.370 4.470 -0.070 0.000 0.272 67 S C 0.877 175.226 174.600 -0.418 0.000 1.150 67 S CA 0.703 58.576 58.200 -0.545 0.000 0.849 67 S CB 1.351 64.394 63.200 -0.261 0.000 1.113 67 S HN 3.043 nan 8.310 nan 0.000 0.458 68 G N 1.913 110.644 108.800 -0.115 0.000 2.950 68 G HA2 -0.350 3.568 3.960 -0.070 0.000 0.299 68 G HA3 -0.350 3.568 3.960 -0.070 0.000 0.299 68 G C 0.949 175.913 174.900 0.107 0.000 1.310 68 G CA 1.492 46.582 45.100 -0.016 0.000 0.994 68 G HN 2.237 nan 8.290 nan 0.000 0.575 69 T N -2.351 112.227 114.554 0.040 0.000 2.969 69 T HA 0.442 4.750 4.350 -0.070 0.000 0.250 69 T C 0.131 174.944 174.700 0.188 0.000 1.021 69 T CA 1.231 63.419 62.100 0.147 0.000 1.003 69 T CB 0.631 69.543 68.868 0.074 0.000 1.040 69 T HN 0.421 nan 8.240 nan 0.000 0.492 70 D N 0.930 121.297 120.400 -0.054 0.000 2.408 70 D HA 0.657 5.255 4.640 -0.070 0.000 0.243 70 D C -1.291 174.861 176.300 -0.247 0.000 1.075 70 D CA -0.380 53.609 54.000 -0.018 0.000 0.832 70 D CB 1.108 41.879 40.800 -0.048 0.000 1.162 70 D HN 0.204 nan 8.370 nan 0.000 0.515 71 F N 0.188 120.189 119.950 0.085 0.000 2.603 71 F HA 0.636 5.120 4.527 -0.071 0.000 0.317 71 F C 0.404 176.335 175.800 0.219 0.000 1.066 71 F CA -0.602 57.487 58.000 0.149 0.000 0.941 71 F CB 2.341 41.459 39.000 0.195 0.000 1.291 71 F HN -0.060 nan 8.300 nan 0.000 0.472 72 T N 2.390 117.179 114.554 0.393 0.000 2.933 72 T HA 0.570 4.878 4.350 -0.070 0.000 0.305 72 T C -1.876 172.818 174.700 -0.010 0.000 1.092 72 T CA -0.484 61.728 62.100 0.187 0.000 1.008 72 T CB 1.987 70.880 68.868 0.041 0.000 1.102 72 T HN 0.454 nan 8.240 nan 0.000 0.469 73 L N 2.546 123.511 121.223 -0.430 0.000 2.341 73 L HA 0.784 5.082 4.340 -0.070 0.000 0.278 73 L C -0.668 175.897 176.870 -0.507 0.000 1.005 73 L CA 0.165 54.527 54.840 -0.796 0.000 0.818 73 L CB 1.795 42.784 42.059 -1.784 0.000 1.259 73 L HN 0.664 nan 8.230 nan 0.000 0.418 74 T N 6.272 120.592 114.554 -0.389 0.000 2.848 74 T HA 0.620 4.928 4.350 -0.070 0.000 0.285 74 T C -0.445 174.003 174.700 -0.420 0.000 0.995 74 T CA -0.161 61.732 62.100 -0.345 0.000 0.970 74 T CB 1.022 69.751 68.868 -0.233 0.000 0.976 74 T HN 0.430 nan 8.240 nan 0.000 0.441 75 I N 2.419 122.680 120.570 -0.514 0.000 2.355 75 I HA 0.402 4.530 4.170 -0.070 0.000 0.288 75 I C 0.387 176.217 176.117 -0.478 0.000 0.999 75 I CA -0.545 60.333 61.300 -0.703 0.000 1.163 75 I CB 1.564 38.989 38.000 -0.957 0.000 1.316 75 I HN 0.466 nan 8.210 nan 0.000 0.454 76 S N 4.583 120.049 115.700 -0.391 0.000 2.687 76 S HA 0.488 4.916 4.470 -0.070 0.000 0.283 76 S C 0.160 174.629 174.600 -0.218 0.000 1.170 76 S CA -0.711 57.340 58.200 -0.248 0.000 1.008 76 S CB 1.038 64.134 63.200 -0.175 0.000 1.026 76 S HN 0.660 nan 8.310 nan 0.000 0.541 77 R N 0.483 120.900 120.500 -0.139 0.000 3.188 77 R HA -0.173 4.125 4.340 -0.070 0.000 0.247 77 R C -0.823 175.425 176.300 -0.086 0.000 0.918 77 R CA 0.002 56.050 56.100 -0.087 0.000 0.629 77 R CB -1.973 28.289 30.300 -0.063 0.000 1.087 77 R HN 0.430 nan 8.270 nan 0.000 0.462 78 L N 1.188 122.352 121.223 -0.098 0.000 2.514 78 L HA -0.034 4.264 4.340 -0.070 0.000 0.280 78 L C 1.150 178.044 176.870 0.039 0.000 1.223 78 L CA 0.998 55.776 54.840 -0.103 0.000 0.864 78 L CB 0.243 42.225 42.059 -0.127 0.000 1.118 78 L HN 0.278 nan 8.230 nan 0.000 0.494 79 E N 3.790 124.021 120.200 0.052 0.000 2.249 79 E HA 0.247 4.555 4.350 -0.070 0.000 0.263 79 E C -1.768 174.984 176.600 0.253 0.000 0.950 79 E CA -1.839 54.642 56.400 0.134 0.000 0.827 79 E CB 1.317 31.075 29.700 0.097 0.000 1.220 79 E HN 0.317 nan 8.360 nan 0.000 0.411 80 P HA -0.222 nan 4.420 nan 0.000 0.216 80 P C 0.387 177.870 177.300 0.306 0.000 1.154 80 P CA 1.497 64.773 63.100 0.293 0.000 0.865 80 P CB 0.162 31.942 31.700 0.133 0.000 0.789 81 E N -0.929 119.388 120.200 0.195 0.000 2.478 81 E HA -0.112 4.196 4.350 -0.070 0.000 0.198 81 E C 0.845 177.547 176.600 0.170 0.000 1.046 81 E CA 0.496 56.993 56.400 0.161 0.000 0.870 81 E CB -0.474 29.297 29.700 0.119 0.000 0.818 81 E HN 0.378 nan 8.360 nan 0.000 0.527 82 D N 0.148 120.637 120.400 0.148 0.000 2.347 82 D HA -0.022 4.576 4.640 -0.070 0.000 0.213 82 D C -0.185 176.069 176.300 -0.076 0.000 0.985 82 D CA 0.391 54.429 54.000 0.064 0.000 0.879 82 D CB 0.012 40.731 40.800 -0.135 0.000 0.919 82 D HN 0.090 nan 8.370 nan 0.000 0.526 83 F N 1.265 121.304 119.950 0.148 0.000 2.434 83 F HA 0.453 4.965 4.527 -0.025 0.000 0.358 83 F C 0.849 176.709 175.800 0.100 0.000 1.136 83 F CA -0.272 57.805 58.000 0.129 0.000 1.157 83 F CB 0.550 39.595 39.000 0.075 0.000 1.167 83 F HN -0.162 nan 8.300 nan 0.000 0.539 84 A N 3.167 126.090 122.820 0.172 0.000 2.438 84 A HA 0.693 4.971 4.320 -0.070 0.000 0.301 84 A C -1.631 175.911 177.584 -0.070 0.000 1.101 84 A CA -0.910 51.128 52.037 0.001 0.000 0.621 84 A CB 0.834 19.740 19.000 -0.157 0.000 1.350 84 A HN 0.475 nan 8.150 nan 0.000 0.496 85 M N 0.275 119.752 119.600 -0.205 0.000 2.318 85 M HA 0.750 5.188 4.480 -0.070 0.000 0.347 85 M C -1.864 174.136 176.300 -0.501 0.000 1.175 85 M CA -0.207 54.960 55.300 -0.221 0.000 1.075 85 M CB 0.642 33.147 32.600 -0.158 0.000 1.614 85 M HN 0.506 nan 8.290 nan 0.000 0.456 86 Y N 3.593 123.796 120.300 -0.160 0.000 2.446 86 Y HA 0.625 5.130 4.550 -0.076 0.000 0.345 86 Y C -1.458 174.359 175.900 -0.139 0.000 0.984 86 Y CA -0.323 57.782 58.100 0.007 0.000 1.058 86 Y CB 1.630 40.173 38.460 0.138 0.000 1.220 86 Y HN 0.597 nan 8.280 nan 0.000 0.455 87 Y N 1.096 121.693 120.300 0.495 0.000 2.477 87 Y HA 0.555 5.064 4.550 -0.068 0.000 0.347 87 Y C -0.036 176.089 175.900 0.374 0.000 0.981 87 Y CA -1.481 56.866 58.100 0.411 0.000 1.033 87 Y CB 1.437 40.103 38.460 0.344 0.000 1.245 87 Y HN 0.773 nan 8.280 nan 0.000 0.455 88 c N 1.325 120.015 118.600 0.149 0.000 2.335 88 c HA 0.820 5.348 4.570 -0.070 0.000 0.363 88 c C -0.553 173.469 174.090 -0.114 0.000 1.198 88 c CA -0.600 55.455 56.329 -0.458 0.000 2.279 88 c CB 1.398 43.129 42.510 -1.298 0.000 2.334 88 c HN 0.890 nan 8.230 nan 0.000 0.559 89 Q N 1.406 121.036 119.800 -0.284 0.000 2.268 89 Q HA 0.360 4.658 4.340 -0.070 0.000 0.266 89 Q C -1.402 174.409 176.000 -0.315 0.000 1.006 89 Q CA -0.053 55.536 55.803 -0.356 0.000 0.824 89 Q CB 2.066 30.558 28.738 -0.411 0.000 1.306 89 Q HN 0.972 nan 8.270 nan 0.000 0.424 90 Q N 2.236 121.845 119.800 -0.318 0.000 2.314 90 Q HA 0.230 4.528 4.340 -0.070 0.000 0.258 90 Q C -0.544 175.359 176.000 -0.162 0.000 0.954 90 Q CA 0.377 56.026 55.803 -0.256 0.000 0.890 90 Q CB 0.469 29.065 28.738 -0.236 0.000 1.210 90 Q HN 0.743 nan 8.270 nan 0.000 0.410 91 H N -0.010 118.953 119.070 -0.179 0.000 2.562 91 H HA 0.376 4.890 4.556 -0.070 0.000 0.249 91 H C -0.112 175.101 175.328 -0.192 0.000 1.195 91 H CA -0.535 55.397 56.048 -0.193 0.000 0.938 91 H CB 0.060 29.744 29.762 -0.131 0.000 1.891 91 H HN 0.777 nan 8.280 nan 0.000 0.595 92 N N 0.845 119.407 118.700 -0.230 0.000 2.387 92 N HA -0.066 4.632 4.740 -0.070 0.000 0.176 92 N C -0.360 175.009 175.510 -0.236 0.000 1.022 92 N CA 0.974 53.914 53.050 -0.184 0.000 0.883 92 N CB 0.610 39.083 38.487 -0.024 0.000 1.019 92 N HN 0.696 nan 8.380 nan 0.000 0.435 93 D N -1.516 118.717 120.400 -0.277 0.000 2.599 93 D HA 0.070 4.668 4.640 -0.070 0.000 0.252 93 D C -1.411 174.665 176.300 -0.374 0.000 1.232 93 D CA -0.508 53.317 54.000 -0.291 0.000 0.819 93 D CB 0.532 41.269 40.800 -0.106 0.000 1.401 93 D HN -0.120 nan 8.370 nan 0.000 0.429 94 Y N 0.310 120.592 120.300 -0.030 0.000 2.310 94 Y HA 0.384 4.892 4.550 -0.070 0.000 0.326 94 Y C -1.546 174.342 175.900 -0.021 0.000 1.151 94 Y CA -1.392 56.692 58.100 -0.027 0.000 1.195 94 Y CB 0.791 39.236 38.460 -0.024 0.000 1.210 94 Y HN 0.080 nan 8.280 nan 0.000 0.483 95 P HA 0.185 nan 4.420 nan 0.000 0.278 95 P C -0.863 176.452 177.300 0.025 0.000 1.238 95 P CA -0.362 62.818 63.100 0.133 0.000 0.794 95 P CB 1.036 32.785 31.700 0.082 0.000 0.955 96 L N 2.392 123.627 121.223 0.020 0.000 2.455 96 L HA 0.243 4.541 4.340 -0.070 0.000 0.272 96 L C 1.114 177.898 176.870 -0.144 0.000 1.174 96 L CA 0.405 55.171 54.840 -0.124 0.000 0.869 96 L CB -0.159 41.829 42.059 -0.119 0.000 1.130 96 L HN 0.544 nan 8.230 nan 0.000 0.474 97 T N -0.711 113.693 114.554 -0.251 0.000 2.903 97 T HA 0.695 5.003 4.350 -0.070 0.000 0.299 97 T C -0.711 173.793 174.700 -0.327 0.000 1.093 97 T CA -0.749 61.252 62.100 -0.165 0.000 1.002 97 T CB 1.630 70.465 68.868 -0.056 0.000 1.127 97 T HN 0.137 nan 8.240 nan 0.000 0.488 98 F N 0.210 120.138 119.950 -0.037 0.000 2.538 98 F HA 0.703 5.188 4.527 -0.070 0.000 0.325 98 F C 1.185 176.993 175.800 0.013 0.000 1.066 98 F CA -0.670 57.315 58.000 -0.025 0.000 0.946 98 F CB 1.806 40.769 39.000 -0.062 0.000 1.199 98 F HN 1.020 nan 8.300 nan 0.000 0.473 99 G N 0.138 109.084 108.800 0.242 0.000 2.636 99 G HA2 0.391 4.309 3.960 -0.070 0.000 0.246 99 G HA3 0.391 4.309 3.960 -0.070 0.000 0.246 99 G C 0.550 175.644 174.900 0.324 0.000 1.216 99 G CA -0.065 45.165 45.100 0.216 0.000 0.854 99 G HN 0.908 nan 8.290 nan 0.000 0.572 100 A N -0.287 122.681 122.820 0.246 0.000 2.206 100 A HA 0.551 4.829 4.320 -0.070 0.000 0.211 100 A C 1.438 179.189 177.584 0.279 0.000 1.158 100 A CA 1.365 53.548 52.037 0.243 0.000 0.761 100 A CB -0.764 18.326 19.000 0.151 0.000 0.801 100 A HN 2.533 nan 8.150 nan 0.000 0.473 101 G N -2.554 106.374 108.800 0.215 0.000 2.587 101 G HA2 0.210 4.128 3.960 -0.070 0.000 0.686 101 G HA3 0.210 4.128 3.960 -0.070 0.000 0.686 101 G C -0.611 174.287 174.900 -0.004 0.000 1.236 101 G CA -0.401 44.644 45.100 -0.090 0.000 0.820 101 G HN 0.631 nan 8.290 nan 0.000 0.645 102 T N 1.001 115.540 114.554 -0.025 0.000 2.879 102 T HA 0.551 4.859 4.350 -0.070 0.000 0.290 102 T C 0.029 174.782 174.700 0.088 0.000 0.993 102 T CA -0.603 61.544 62.100 0.078 0.000 0.975 102 T CB 1.688 70.634 68.868 0.130 0.000 0.981 102 T HN 0.761 nan 8.240 nan 0.000 0.439 103 K N 3.682 124.151 120.400 0.115 0.000 2.262 103 K HA 0.468 4.746 4.320 -0.070 0.000 0.282 103 K C -0.785 175.910 176.600 0.159 0.000 1.066 103 K CA -0.778 55.600 56.287 0.152 0.000 0.901 103 K CB 0.404 33.024 32.500 0.200 0.000 1.089 103 K HN 0.332 nan 8.250 nan 0.000 0.476 104 L N 5.261 126.598 121.223 0.190 0.000 2.259 104 L HA 0.284 4.582 4.340 -0.070 0.000 0.288 104 L C -0.800 176.259 176.870 0.315 0.000 1.051 104 L CA 0.057 54.992 54.840 0.158 0.000 0.824 104 L CB 0.632 42.756 42.059 0.108 0.000 1.206 104 L HN 0.757 nan 8.230 nan 0.000 0.429 105 E N 4.165 124.554 120.200 0.314 0.000 2.232 105 E HA 0.518 4.826 4.350 -0.070 0.000 0.264 105 E C -1.094 175.721 176.600 0.357 0.000 0.973 105 E CA -0.848 55.787 56.400 0.392 0.000 0.849 105 E CB 1.348 31.308 29.700 0.433 0.000 1.198 105 E HN 0.566 nan 8.360 nan 0.000 0.407 106 L N 1.930 123.203 121.223 0.082 0.000 2.290 106 L HA 0.277 4.575 4.340 -0.070 0.000 0.284 106 L C 0.104 176.900 176.870 -0.124 0.000 1.078 106 L CA -0.819 53.818 54.840 -0.338 0.000 0.815 106 L CB 0.861 42.609 42.059 -0.518 0.000 1.162 106 L HN 0.608 nan 8.230 nan 0.000 0.435 107 K N 4.708 125.036 120.400 -0.120 0.000 2.382 107 K HA 0.250 4.528 4.320 -0.070 0.000 0.275 107 K C -0.383 176.018 176.600 -0.332 0.000 1.009 107 K CA 0.089 56.306 56.287 -0.117 0.000 0.970 107 K CB 0.612 33.098 32.500 -0.024 0.000 0.934 107 K HN 0.653 nan 8.250 nan 0.000 0.479 108 R N 1.771 121.910 120.500 -0.601 0.000 2.795 108 R HA 0.717 5.016 4.340 -0.070 0.000 0.268 108 R C -1.281 174.786 176.300 -0.389 0.000 1.041 108 R CA -1.045 54.756 56.100 -0.498 0.000 0.927 108 R CB 0.610 30.591 30.300 -0.532 0.000 1.235 108 R HN 0.479 nan 8.270 nan 0.000 0.463 109 A N 1.115 123.830 122.820 -0.175 0.000 2.462 109 A HA 0.202 4.480 4.320 -0.070 0.000 0.243 109 A C -0.570 177.079 177.584 0.109 0.000 1.076 109 A CA -0.190 51.839 52.037 -0.013 0.000 0.773 109 A CB -0.144 18.859 19.000 0.006 0.000 1.010 109 A HN 0.665 nan 8.150 nan 0.000 0.493 110 D N 0.545 121.092 120.400 0.244 0.000 2.472 110 D HA 0.414 5.012 4.640 -0.070 0.000 0.237 110 D C 0.150 176.621 176.300 0.285 0.000 1.141 110 D CA 1.520 55.744 54.000 0.374 0.000 0.875 110 D CB 0.822 41.797 40.800 0.291 0.000 1.192 110 D HN 0.760 nan 8.370 nan 0.000 0.450 111 A N 0.984 124.015 122.820 0.353 0.000 2.427 111 A HA 0.671 4.949 4.320 -0.070 0.000 0.298 111 A C -0.380 177.328 177.584 0.206 0.000 1.036 111 A CA -0.688 51.489 52.037 0.235 0.000 0.701 111 A CB 1.476 20.585 19.000 0.182 0.000 1.250 111 A HN 0.558 nan 8.150 nan 0.000 0.412 112 A N 3.548 126.448 122.820 0.134 0.000 2.445 112 A HA 0.666 4.944 4.320 -0.070 0.000 0.242 112 A C -2.132 175.457 177.584 0.008 0.000 1.075 112 A CA -1.072 50.986 52.037 0.035 0.000 0.777 112 A CB -0.415 18.621 19.000 0.060 0.000 1.013 112 A HN 0.614 nan 8.150 nan 0.000 0.493 113 P HA 0.162 nan 4.420 nan 0.000 0.275 113 P C -0.466 176.849 177.300 0.025 0.000 1.228 113 P CA 0.058 63.171 63.100 0.022 0.000 0.786 113 P CB 0.550 32.156 31.700 -0.156 0.000 0.927 114 T N 2.183 116.778 114.554 0.068 0.000 2.729 114 T HA 0.278 4.586 4.350 -0.070 0.000 0.296 114 T C 0.132 174.869 174.700 0.062 0.000 0.928 114 T CA -0.208 61.924 62.100 0.053 0.000 1.045 114 T CB 0.081 68.986 68.868 0.062 0.000 0.902 114 T HN 0.096 nan 8.240 nan 0.000 0.500 115 V N 3.832 123.761 119.914 0.025 0.000 2.398 115 V HA 0.546 4.624 4.120 -0.070 0.000 0.286 115 V C 0.072 176.166 176.094 0.000 0.000 1.026 115 V CA -0.682 61.623 62.300 0.009 0.000 0.868 115 V CB 1.702 33.492 31.823 -0.055 0.000 0.982 115 V HN 0.889 nan 8.190 nan 0.000 0.443 116 S N 5.095 120.812 115.700 0.029 0.000 2.532 116 S HA 0.683 5.111 4.470 -0.070 0.000 0.299 116 S C -0.604 173.867 174.600 -0.215 0.000 1.105 116 S CA -0.405 57.735 58.200 -0.100 0.000 1.018 116 S CB 1.899 65.118 63.200 0.033 0.000 1.021 116 S HN 0.684 nan 8.310 nan 0.000 0.483 117 I N 2.803 123.152 120.570 -0.368 0.000 2.493 117 I HA 0.652 4.780 4.170 -0.070 0.000 0.298 117 I C -1.836 173.959 176.117 -0.537 0.000 0.998 117 I CA -1.074 60.098 61.300 -0.214 0.000 1.137 117 I CB 0.936 38.969 38.000 0.055 0.000 1.310 117 I HN 0.560 nan 8.210 nan 0.000 0.445 118 F N 6.704 126.653 119.950 -0.003 0.000 2.536 118 F HA 0.509 4.993 4.527 -0.071 0.000 0.322 118 F C -2.282 173.383 175.800 -0.225 0.000 1.144 118 F CA -2.077 55.836 58.000 -0.146 0.000 0.924 118 F CB 1.333 40.235 39.000 -0.163 0.000 1.181 118 F HN 0.263 nan 8.300 nan 0.000 0.438 119 P HA 0.133 nan 4.420 nan 0.000 0.271 119 P C -2.565 174.559 177.300 -0.294 0.000 1.244 119 P CA -1.006 61.764 63.100 -0.551 0.000 0.793 119 P CB -0.076 31.155 31.700 -0.782 0.000 0.984 120 P HA -0.001 nan 4.420 nan 0.000 0.265 120 P C -0.118 177.027 177.300 -0.259 0.000 1.193 120 P CA 0.316 63.177 63.100 -0.398 0.000 0.765 120 P CB -0.003 31.283 31.700 -0.689 0.000 0.823 121 S N 1.362 116.953 115.700 -0.180 0.000 2.585 121 S HA 0.084 4.512 4.470 -0.070 0.000 0.273 121 S C 1.321 175.860 174.600 -0.101 0.000 1.339 121 S CA -0.250 57.878 58.200 -0.119 0.000 1.028 121 S CB 0.401 63.543 63.200 -0.098 0.000 0.906 121 S HN 0.333 nan 8.310 nan 0.000 0.528 122 S N 1.842 117.504 115.700 -0.064 0.000 2.387 122 S HA -0.160 4.268 4.470 -0.070 0.000 0.230 122 S C 1.736 176.311 174.600 -0.041 0.000 1.035 122 S CA 1.856 60.032 58.200 -0.041 0.000 1.014 122 S CB -0.604 62.583 63.200 -0.023 0.000 0.836 122 S HN 0.858 nan 8.310 nan 0.000 0.466 123 E N 1.171 121.343 120.200 -0.046 0.000 2.058 123 E HA -0.193 4.115 4.350 -0.070 0.000 0.194 123 E C 2.173 178.744 176.600 -0.050 0.000 0.997 123 E CA 1.207 57.582 56.400 -0.042 0.000 0.801 123 E CB -0.217 29.458 29.700 -0.043 0.000 0.746 123 E HN 0.562 nan 8.360 nan 0.000 0.450 124 Q N 0.156 119.914 119.800 -0.070 0.000 2.119 124 Q HA -0.109 4.189 4.340 -0.070 0.000 0.201 124 Q C 2.102 178.059 176.000 -0.072 0.000 0.972 124 Q CA 0.875 56.631 55.803 -0.078 0.000 0.847 124 Q CB -0.014 28.658 28.738 -0.110 0.000 0.903 124 Q HN 0.296 nan 8.270 nan 0.000 0.433 125 L N -0.022 121.154 121.223 -0.077 0.000 2.083 125 L HA -0.185 4.113 4.340 -0.070 0.000 0.209 125 L C 2.437 179.295 176.870 -0.020 0.000 1.083 125 L CA 1.465 56.276 54.840 -0.048 0.000 0.752 125 L CB -0.563 41.478 42.059 -0.031 0.000 0.899 125 L HN 0.257 nan 8.230 nan 0.000 0.433 126 T N -1.147 113.394 114.554 -0.021 0.000 2.788 126 T HA -0.150 4.158 4.350 -0.070 0.000 0.268 126 T C 2.028 176.719 174.700 -0.014 0.000 1.044 126 T CA 1.655 63.747 62.100 -0.013 0.000 1.139 126 T CB -0.076 68.783 68.868 -0.014 0.000 0.867 126 T HN 0.262 nan 8.240 nan 0.000 0.454 127 S N -0.259 115.428 115.700 -0.022 0.000 2.522 127 S HA 0.269 4.697 4.470 -0.070 0.000 0.227 127 S C 1.742 176.332 174.600 -0.018 0.000 0.986 127 S CA 0.718 58.906 58.200 -0.020 0.000 0.929 127 S CB -0.003 63.181 63.200 -0.027 0.000 0.769 127 S HN 0.765 nan 8.310 nan 0.000 0.529 128 G N 0.454 109.243 108.800 -0.018 0.000 2.163 128 G HA2 -0.075 3.843 3.960 -0.070 0.000 0.213 128 G HA3 -0.075 3.843 3.960 -0.070 0.000 0.213 128 G C 0.154 175.045 174.900 -0.015 0.000 0.991 128 G CA -0.325 44.769 45.100 -0.010 0.000 0.653 128 G HN 0.817 nan 8.290 nan 0.000 0.518 129 G N -1.056 107.723 108.800 -0.035 0.000 2.932 129 G HA2 0.995 4.913 3.960 -0.070 0.000 0.283 129 G HA3 0.995 4.913 3.960 -0.070 0.000 0.283 129 G C -0.445 174.403 174.900 -0.087 0.000 1.336 129 G CA -0.115 44.956 45.100 -0.048 0.000 1.056 129 G HN 1.764 nan 8.290 nan 0.000 0.522 130 A N -0.331 122.420 122.820 -0.116 0.000 2.500 130 A HA 0.674 4.952 4.320 -0.070 0.000 0.288 130 A C -0.659 176.795 177.584 -0.217 0.000 1.045 130 A CA -0.366 51.536 52.037 -0.224 0.000 0.830 130 A CB 1.025 19.875 19.000 -0.251 0.000 1.337 130 A HN 0.910 nan 8.150 nan 0.000 0.400 131 S N 0.760 116.314 115.700 -0.244 0.000 2.500 131 S HA 0.688 5.116 4.470 -0.070 0.000 0.301 131 S C -0.296 174.157 174.600 -0.244 0.000 1.092 131 S CA -0.568 57.501 58.200 -0.219 0.000 1.030 131 S CB 1.737 64.841 63.200 -0.160 0.000 1.031 131 S HN 0.831 nan 8.310 nan 0.000 0.483 132 V N 3.142 122.904 119.914 -0.253 0.000 2.435 132 V HA 0.587 4.665 4.120 -0.070 0.000 0.290 132 V C -0.315 175.766 176.094 -0.022 0.000 1.030 132 V CA -0.642 61.582 62.300 -0.127 0.000 0.881 132 V CB 1.455 33.205 31.823 -0.123 0.000 0.983 132 V HN 0.660 nan 8.190 nan 0.000 0.445 133 V N 3.292 123.304 119.914 0.163 0.000 2.604 133 V HA 0.486 4.565 4.120 -0.070 0.000 0.305 133 V C -0.416 175.837 176.094 0.265 0.000 1.043 133 V CA -0.488 61.898 62.300 0.144 0.000 0.888 133 V CB 1.954 33.681 31.823 -0.159 0.000 0.995 133 V HN 1.017 nan 8.190 nan 0.000 0.429 134 c N 5.715 124.435 118.600 0.200 0.000 2.364 134 c HA 0.731 5.259 4.570 -0.070 0.000 0.324 134 c C -0.848 173.237 174.090 -0.009 0.000 1.234 134 c CA -0.647 55.703 56.329 0.035 0.000 1.417 134 c CB 0.015 42.444 42.510 -0.135 0.000 2.101 134 c HN 0.668 nan 8.230 nan 0.000 0.466 135 F N 5.693 125.749 119.950 0.176 0.000 2.408 135 F HA 0.577 5.064 4.527 -0.067 0.000 0.344 135 F C 0.283 176.112 175.800 0.049 0.000 1.112 135 F CA -0.908 57.161 58.000 0.114 0.000 1.096 135 F CB 1.066 40.168 39.000 0.169 0.000 1.129 135 F HN 0.307 nan 8.300 nan 0.000 0.486 136 L N 4.944 126.301 121.223 0.223 0.000 2.313 136 L HA 0.404 4.702 4.340 -0.070 0.000 0.273 136 L C -0.632 176.421 176.870 0.304 0.000 1.028 136 L CA -0.481 54.440 54.840 0.134 0.000 0.871 136 L CB 0.391 42.411 42.059 -0.065 0.000 1.242 136 L HN 0.493 nan 8.230 nan 0.000 0.434 137 N N 2.202 121.049 118.700 0.246 0.000 2.361 137 N HA 0.306 5.004 4.740 -0.070 0.000 0.302 137 N C -0.318 175.293 175.510 0.167 0.000 1.074 137 N CA -0.689 52.465 53.050 0.173 0.000 0.850 137 N CB 1.402 39.933 38.487 0.074 0.000 1.228 137 N HN 0.373 nan 8.380 nan 0.000 0.491 138 N N -0.153 118.571 118.700 0.040 0.000 2.746 138 N HA -0.204 4.494 4.740 -0.070 0.000 0.250 138 N C -1.303 174.257 175.510 0.083 0.000 1.055 138 N CA 0.621 53.669 53.050 -0.004 0.000 0.699 138 N CB -1.609 36.884 38.487 0.011 0.000 0.919 138 N HN 0.491 nan 8.380 nan 0.000 0.548 139 F N -1.926 118.061 119.950 0.061 0.000 2.575 139 F HA 0.861 5.350 4.527 -0.064 0.000 0.330 139 F C -0.304 175.651 175.800 0.259 0.000 1.056 139 F CA -1.460 56.556 58.000 0.027 0.000 0.964 139 F CB 1.295 40.150 39.000 -0.241 0.000 1.258 139 F HN 0.014 nan 8.300 nan 0.000 0.484 140 Y N 1.969 122.505 120.300 0.392 0.000 2.480 140 Y HA 0.491 5.012 4.550 -0.047 0.000 0.329 140 Y C -2.975 173.257 175.900 0.553 0.000 1.127 140 Y CA -2.186 56.175 58.100 0.436 0.000 1.037 140 Y CB 2.355 40.965 38.460 0.250 0.000 1.320 140 Y HN 0.534 nan 8.280 nan 0.000 0.446 141 P HA 0.147 nan 4.420 nan 0.000 0.289 141 P C -0.118 177.186 177.300 0.005 0.000 1.299 141 P CA -0.136 62.543 63.100 -0.703 0.000 0.766 141 P CB 1.324 32.678 31.700 -0.576 0.000 1.226 142 K N -0.647 119.571 120.400 -0.303 0.000 2.147 142 K HA -0.087 4.191 4.320 -0.070 0.000 0.205 142 K C 0.071 176.797 176.600 0.209 0.000 1.049 142 K CA 1.083 57.200 56.287 -0.284 0.000 0.936 142 K CB -0.391 31.526 32.500 -0.973 0.000 0.722 142 K HN 0.340 nan 8.250 nan 0.000 0.446 143 D N 0.953 121.363 120.400 0.016 0.000 2.425 143 D HA 0.159 4.757 4.640 -0.070 0.000 0.247 143 D C -0.428 175.993 176.300 0.201 0.000 1.147 143 D CA 0.489 54.512 54.000 0.039 0.000 0.879 143 D CB 0.980 41.721 40.800 -0.099 0.000 1.179 143 D HN 0.236 nan 8.370 nan 0.000 0.456 144 I N 1.735 122.461 120.570 0.259 0.000 2.908 144 I HA 0.235 4.363 4.170 -0.070 0.000 0.300 144 I C -1.393 174.810 176.117 0.143 0.000 1.385 144 I CA -0.681 60.696 61.300 0.128 0.000 1.004 144 I CB 1.997 39.882 38.000 -0.192 0.000 1.309 144 I HN 0.143 nan 8.210 nan 0.000 0.449 145 N N 3.825 122.546 118.700 0.036 0.000 2.284 145 N HA 0.662 5.360 4.740 -0.070 0.000 0.300 145 N C -1.729 173.756 175.510 -0.042 0.000 1.047 145 N CA -0.514 52.558 53.050 0.036 0.000 0.821 145 N CB 2.772 41.272 38.487 0.022 0.000 1.337 145 N HN 0.248 nan 8.380 nan 0.000 0.482 146 V N 2.208 122.096 119.914 -0.043 0.000 2.628 146 V HA 0.500 4.578 4.120 -0.070 0.000 0.306 146 V C -1.049 174.989 176.094 -0.094 0.000 1.045 146 V CA -0.467 61.752 62.300 -0.134 0.000 0.905 146 V CB 1.532 33.244 31.823 -0.185 0.000 0.997 146 V HN 0.587 nan 8.190 nan 0.000 0.436 147 K N 5.445 125.745 120.400 -0.168 0.000 2.397 147 K HA 0.422 4.700 4.320 -0.070 0.000 0.253 147 K C -1.836 174.659 176.600 -0.174 0.000 0.932 147 K CA -0.611 55.626 56.287 -0.083 0.000 0.795 147 K CB 1.446 33.915 32.500 -0.052 0.000 1.159 147 K HN 0.709 nan 8.250 nan 0.000 0.424 148 W N 3.681 124.973 121.300 -0.012 0.000 2.417 148 W HA 0.388 5.006 4.660 -0.070 0.000 0.317 148 W C -0.163 176.333 176.519 -0.039 0.000 1.121 148 W CA -0.475 56.862 57.345 -0.013 0.000 1.208 148 W CB 1.410 30.874 29.460 0.007 0.000 1.253 148 W HN 0.265 nan 8.180 nan 0.000 0.533 149 K N 4.071 124.584 120.400 0.188 0.000 2.371 149 K HA 0.632 4.910 4.320 -0.070 0.000 0.251 149 K C -1.063 175.520 176.600 -0.028 0.000 0.934 149 K CA -0.964 55.352 56.287 0.050 0.000 0.798 149 K CB 2.436 34.922 32.500 -0.023 0.000 1.204 149 K HN 0.338 nan 8.250 nan 0.000 0.427 150 I N 2.287 122.759 120.570 -0.163 0.000 2.389 150 I HA 0.099 4.228 4.170 -0.070 0.000 0.288 150 I C -0.503 175.396 176.117 -0.364 0.000 0.999 150 I CA -0.506 60.546 61.300 -0.413 0.000 1.129 150 I CB 1.539 39.225 38.000 -0.523 0.000 1.288 150 I HN 0.667 nan 8.210 nan 0.000 0.444 151 D N 5.472 125.661 120.400 -0.352 0.000 2.701 151 D HA -0.209 4.389 4.640 -0.070 0.000 0.235 151 D C 1.210 177.430 176.300 -0.132 0.000 1.155 151 D CA 1.655 55.539 54.000 -0.193 0.000 0.649 151 D CB -0.805 39.937 40.800 -0.096 0.000 1.050 151 D HN 1.154 nan 8.370 nan 0.000 0.425 152 G N -1.406 107.317 108.800 -0.130 0.000 2.212 152 G HA2 -0.337 3.581 3.960 -0.070 0.000 0.266 152 G HA3 -0.337 3.581 3.960 -0.070 0.000 0.266 152 G C 0.454 175.312 174.900 -0.069 0.000 0.978 152 G CA 0.549 45.598 45.100 -0.085 0.000 0.632 152 G HN 0.558 nan 8.290 nan 0.000 0.537 153 S N 0.591 116.240 115.700 -0.085 0.000 2.475 153 S HA 0.467 4.895 4.470 -0.070 0.000 0.281 153 S C 0.228 174.799 174.600 -0.048 0.000 1.198 153 S CA -0.352 57.810 58.200 -0.064 0.000 1.063 153 S CB 1.649 64.802 63.200 -0.078 0.000 0.972 153 S HN 0.529 nan 8.310 nan 0.000 0.486 154 E N 1.990 122.180 120.200 -0.018 0.000 2.414 154 E HA 0.122 4.430 4.350 -0.070 0.000 0.263 154 E C -0.071 176.540 176.600 0.019 0.000 1.000 154 E CA -0.277 56.132 56.400 0.015 0.000 0.914 154 E CB 0.492 30.204 29.700 0.019 0.000 0.948 154 E HN 0.312 nan 8.360 nan 0.000 0.444 155 R N 3.174 123.710 120.500 0.060 0.000 2.480 155 R HA 0.167 4.465 4.340 -0.070 0.000 0.306 155 R C -0.179 176.169 176.300 0.080 0.000 0.958 155 R CA -0.265 55.862 56.100 0.044 0.000 0.861 155 R CB 1.286 31.596 30.300 0.016 0.000 1.171 155 R HN 0.601 nan 8.270 nan 0.000 0.445 156 Q N 1.661 121.490 119.800 0.049 0.000 2.471 156 Q HA 0.255 4.553 4.340 -0.070 0.000 0.241 156 Q C -0.354 175.668 176.000 0.036 0.000 0.886 156 Q CA 0.289 56.129 55.803 0.062 0.000 0.953 156 Q CB 0.447 29.217 28.738 0.053 0.000 1.108 156 Q HN 0.544 nan 8.270 nan 0.000 0.575 157 N N 0.524 119.232 118.700 0.014 0.000 2.492 157 N HA 0.203 4.901 4.740 -0.070 0.000 0.260 157 N C 0.844 176.340 175.510 -0.024 0.000 1.215 157 N CA 1.387 54.438 53.050 0.002 0.000 0.923 157 N CB 0.604 39.092 38.487 0.001 0.000 1.092 157 N HN 0.388 nan 8.380 nan 0.000 0.448 158 G N -0.682 108.104 108.800 -0.023 0.000 2.157 158 G HA2 -0.242 3.676 3.960 -0.070 0.000 0.248 158 G HA3 -0.242 3.676 3.960 -0.070 0.000 0.248 158 G C -0.300 174.555 174.900 -0.076 0.000 0.979 158 G CA 0.150 45.220 45.100 -0.051 0.000 0.650 158 G HN 0.471 nan 8.290 nan 0.000 0.529 159 V N 1.130 121.021 119.914 -0.038 0.000 2.407 159 V HA 0.665 4.743 4.120 -0.070 0.000 0.278 159 V C 0.152 176.276 176.094 0.049 0.000 1.037 159 V CA -0.704 61.590 62.300 -0.012 0.000 0.900 159 V CB 1.609 33.476 31.823 0.073 0.000 0.983 159 V HN 0.226 nan 8.190 nan 0.000 0.459 160 L N 5.588 126.844 121.223 0.055 0.000 2.298 160 L HA 0.493 4.791 4.340 -0.070 0.000 0.284 160 L C -0.131 176.807 176.870 0.113 0.000 1.013 160 L CA 0.014 54.903 54.840 0.081 0.000 0.824 160 L CB 1.194 43.285 42.059 0.054 0.000 1.221 160 L HN 0.649 nan 8.230 nan 0.000 0.418 161 N N 1.934 120.718 118.700 0.141 0.000 2.417 161 N HA 0.517 5.215 4.740 -0.070 0.000 0.274 161 N C -1.013 174.597 175.510 0.168 0.000 0.987 161 N CA -0.363 52.749 53.050 0.103 0.000 0.912 161 N CB 1.670 40.234 38.487 0.129 0.000 1.177 161 N HN 0.421 nan 8.380 nan 0.000 0.490 162 S N 2.458 118.204 115.700 0.077 0.000 2.561 162 S HA 0.384 4.812 4.470 -0.070 0.000 0.303 162 S C -1.227 173.460 174.600 0.146 0.000 1.110 162 S CA -0.694 57.623 58.200 0.195 0.000 1.034 162 S CB 0.684 63.976 63.200 0.153 0.000 1.010 162 S HN 0.487 nan 8.310 nan 0.000 0.482 163 W N 3.883 125.264 121.300 0.134 0.000 2.417 163 W HA 0.265 4.881 4.660 -0.074 0.000 0.317 163 W C 0.830 177.429 176.519 0.132 0.000 1.121 163 W CA -0.737 56.700 57.345 0.152 0.000 1.208 163 W CB 1.631 31.173 29.460 0.136 0.000 1.253 163 W HN 0.737 nan 8.180 nan 0.000 0.533 164 T N -0.362 114.376 114.554 0.307 0.000 2.856 164 T HA 0.034 4.342 4.350 -0.070 0.000 0.306 164 T C 0.178 175.057 174.700 0.299 0.000 1.062 164 T CA -0.623 61.607 62.100 0.216 0.000 1.083 164 T CB 1.058 69.984 68.868 0.096 0.000 0.984 164 T HN 0.199 nan 8.240 nan 0.000 0.542 165 D N 0.723 121.238 120.400 0.193 0.000 2.360 165 D HA 0.097 4.695 4.640 -0.070 0.000 0.242 165 D C 0.477 176.795 176.300 0.031 0.000 1.184 165 D CA -0.231 53.881 54.000 0.186 0.000 0.930 165 D CB 0.374 41.243 40.800 0.116 0.000 1.161 165 D HN 0.732 nan 8.370 nan 0.000 0.447 166 Q N 0.746 120.492 119.800 -0.091 0.000 2.315 166 Q HA -0.055 4.243 4.340 -0.070 0.000 0.289 166 Q C -0.653 175.192 176.000 -0.258 0.000 1.044 166 Q CA -0.076 55.426 55.803 -0.502 0.000 0.920 166 Q CB 0.471 28.982 28.738 -0.377 0.000 1.214 166 Q HN 0.259 nan 8.270 nan 0.000 0.392 167 D N 1.643 121.867 120.400 -0.293 0.000 2.458 167 D HA -0.017 4.581 4.640 -0.070 0.000 0.243 167 D C 0.368 176.590 176.300 -0.130 0.000 1.146 167 D CA 0.408 54.306 54.000 -0.170 0.000 0.877 167 D CB 0.862 41.565 40.800 -0.162 0.000 1.176 167 D HN 0.566 nan 8.370 nan 0.000 0.461 168 S N 3.004 118.654 115.700 -0.083 0.000 2.419 168 S HA -0.135 4.293 4.470 -0.070 0.000 0.233 168 S C 1.537 176.096 174.600 -0.068 0.000 1.016 168 S CA 0.869 59.033 58.200 -0.060 0.000 0.974 168 S CB 0.056 63.234 63.200 -0.036 0.000 0.786 168 S HN 0.500 nan 8.310 nan 0.000 0.492 169 K N 0.578 120.934 120.400 -0.074 0.000 2.172 169 K HA 0.001 4.279 4.320 -0.070 0.000 0.203 169 K C 1.210 177.759 176.600 -0.086 0.000 1.040 169 K CA 1.309 57.555 56.287 -0.069 0.000 0.974 169 K CB 0.018 32.484 32.500 -0.056 0.000 0.857 169 K HN 0.342 nan 8.250 nan 0.000 0.464 170 D N -1.097 119.244 120.400 -0.099 0.000 2.433 170 D HA 0.064 4.662 4.640 -0.070 0.000 0.211 170 D C -0.050 176.166 176.300 -0.140 0.000 1.114 170 D CA 0.069 54.006 54.000 -0.105 0.000 0.837 170 D CB 0.641 41.393 40.800 -0.080 0.000 0.984 170 D HN -0.090 nan 8.370 nan 0.000 0.505 171 S N -0.843 114.756 115.700 -0.169 0.000 3.380 171 S HA -0.191 4.237 4.470 -0.070 0.000 0.300 171 S C 0.667 175.138 174.600 -0.214 0.000 1.255 171 S CA 1.163 59.235 58.200 -0.215 0.000 0.963 171 S CB -2.457 60.599 63.200 -0.241 0.000 1.106 171 S HN 0.851 nan 8.310 nan 0.000 0.629 172 T N -1.230 113.207 114.554 -0.194 0.000 2.810 172 T HA 0.703 5.011 4.350 -0.070 0.000 0.277 172 T C -0.133 174.301 174.700 -0.443 0.000 0.973 172 T CA -0.501 61.509 62.100 -0.150 0.000 0.949 172 T CB 0.755 69.565 68.868 -0.095 0.000 1.075 172 T HN 0.179 nan 8.240 nan 0.000 0.537 173 Y N -0.858 119.256 120.300 -0.309 0.000 2.549 173 Y HA 0.646 5.159 4.550 -0.061 0.000 0.339 173 Y C 0.499 175.929 175.900 -0.783 0.000 1.053 173 Y CA -0.816 57.010 58.100 -0.457 0.000 1.105 173 Y CB 2.526 40.725 38.460 -0.434 0.000 1.258 173 Y HN 0.756 nan 8.280 nan 0.000 0.478 174 S N 2.575 118.137 115.700 -0.231 0.000 2.569 174 S HA 0.653 5.081 4.470 -0.070 0.000 0.280 174 S C -1.439 173.188 174.600 0.045 0.000 1.111 174 S CA -0.845 57.311 58.200 -0.073 0.000 0.887 174 S CB 1.969 65.142 63.200 -0.045 0.000 1.095 174 S HN 0.565 nan 8.310 nan 0.000 0.476 175 M N 2.411 122.072 119.600 0.101 0.000 2.446 175 M HA 0.511 4.949 4.480 -0.070 0.000 0.294 175 M C -1.385 174.908 176.300 -0.011 0.000 1.158 175 M CA -0.406 54.766 55.300 -0.213 0.000 0.899 175 M CB 2.078 34.197 32.600 -0.802 0.000 1.687 175 M HN 0.678 nan 8.290 nan 0.000 0.455 176 S N 2.377 118.096 115.700 0.031 0.000 2.449 176 S HA 0.588 5.016 4.470 -0.070 0.000 0.310 176 S C -1.015 173.637 174.600 0.087 0.000 1.096 176 S CA -0.311 58.019 58.200 0.218 0.000 1.095 176 S CB 1.096 64.496 63.200 0.334 0.000 1.007 176 S HN 0.702 nan 8.310 nan 0.000 0.474 177 S N 3.623 119.396 115.700 0.123 0.000 2.498 177 S HA 0.640 5.068 4.470 -0.070 0.000 0.317 177 S C -0.845 173.943 174.600 0.314 0.000 1.090 177 S CA -0.403 57.926 58.200 0.215 0.000 1.089 177 S CB 0.882 64.238 63.200 0.260 0.000 0.997 177 S HN 0.753 nan 8.310 nan 0.000 0.470 178 T N 5.330 119.990 114.554 0.176 0.000 2.792 178 T HA 0.448 4.756 4.350 -0.070 0.000 0.280 178 T C -1.049 173.556 174.700 -0.159 0.000 0.990 178 T CA -0.425 61.688 62.100 0.022 0.000 0.960 178 T CB 1.096 69.957 68.868 -0.012 0.000 0.939 178 T HN 0.530 nan 8.240 nan 0.000 0.439 179 L N 5.046 125.985 121.223 -0.473 0.000 2.276 179 L HA 0.541 4.839 4.340 -0.070 0.000 0.286 179 L C 0.272 176.917 176.870 -0.375 0.000 1.024 179 L CA -0.251 54.194 54.840 -0.657 0.000 0.826 179 L CB 0.602 41.826 42.059 -1.391 0.000 1.211 179 L HN 0.722 nan 8.230 nan 0.000 0.422 180 T N 4.048 118.467 114.554 -0.225 0.000 2.744 180 T HA 0.621 4.929 4.350 -0.070 0.000 0.291 180 T C 0.407 175.043 174.700 -0.107 0.000 0.957 180 T CA -0.626 61.386 62.100 -0.146 0.000 1.002 180 T CB 0.676 69.487 68.868 -0.095 0.000 0.919 180 T HN 0.534 nan 8.240 nan 0.000 0.468 181 L N 2.308 123.482 121.223 -0.081 0.000 2.849 181 L HA 0.738 5.036 4.340 -0.070 0.000 0.230 181 L C 0.937 177.810 176.870 0.004 0.000 1.589 181 L CA -1.311 53.522 54.840 -0.012 0.000 1.664 181 L CB 0.967 43.060 42.059 0.057 0.000 2.392 181 L HN 0.854 nan 8.230 nan 0.000 0.586 182 T N -3.661 110.922 114.554 0.049 0.000 2.930 182 T HA 0.294 4.602 4.350 -0.070 0.000 0.290 182 T C 0.298 175.050 174.700 0.087 0.000 1.052 182 T CA -0.734 61.393 62.100 0.045 0.000 1.017 182 T CB 2.355 71.249 68.868 0.044 0.000 1.137 182 T HN 0.436 nan 8.240 nan 0.000 0.511 183 K N 1.164 121.604 120.400 0.067 0.000 2.009 183 K HA -0.205 4.073 4.320 -0.070 0.000 0.210 183 K C 1.814 178.495 176.600 0.135 0.000 1.049 183 K CA 2.604 58.950 56.287 0.100 0.000 0.929 183 K CB -0.813 31.721 32.500 0.056 0.000 0.714 183 K HN 0.782 nan 8.250 nan 0.000 0.440 184 D N -0.096 120.357 120.400 0.089 0.000 2.144 184 D HA -0.215 4.383 4.640 -0.070 0.000 0.199 184 D C 1.421 177.775 176.300 0.090 0.000 0.984 184 D CA 1.382 55.425 54.000 0.072 0.000 0.834 184 D CB -0.282 40.543 40.800 0.042 0.000 0.955 184 D HN 0.527 nan 8.370 nan 0.000 0.465 185 E N -0.303 119.976 120.200 0.130 0.000 2.047 185 E HA -0.178 4.130 4.350 -0.070 0.000 0.191 185 E C 2.055 178.830 176.600 0.291 0.000 0.987 185 E CA 0.709 57.223 56.400 0.190 0.000 0.799 185 E CB -0.386 29.436 29.700 0.203 0.000 0.752 185 E HN 0.307 nan 8.360 nan 0.000 0.449 186 Y N 2.193 122.595 120.300 0.169 0.000 2.151 186 Y HA -0.245 4.263 4.550 -0.070 0.000 0.284 186 Y C 1.705 177.734 175.900 0.214 0.000 1.166 186 Y CA 1.782 60.010 58.100 0.212 0.000 1.163 186 Y CB 0.032 38.531 38.460 0.064 0.000 0.974 186 Y HN 0.004 nan 8.280 nan 0.000 0.511 187 E N -0.497 119.734 120.200 0.051 0.000 2.347 187 E HA -0.116 4.192 4.350 -0.070 0.000 0.196 187 E C 2.035 178.573 176.600 -0.102 0.000 1.008 187 E CA 0.337 56.699 56.400 -0.064 0.000 0.852 187 E CB -0.070 29.646 29.700 0.026 0.000 0.783 187 E HN 0.499 nan 8.360 nan 0.000 0.505 188 R N 0.028 120.455 120.500 -0.121 0.000 2.275 188 R HA 0.058 4.356 4.340 -0.070 0.000 0.199 188 R C 0.070 176.081 176.300 -0.481 0.000 0.989 188 R CA 0.487 56.405 56.100 -0.303 0.000 1.016 188 R CB 0.180 30.229 30.300 -0.419 0.000 0.918 188 R HN 0.216 nan 8.270 nan 0.000 0.473 189 H N -1.719 117.309 119.070 -0.069 0.000 2.690 189 H HA 0.277 4.791 4.556 -0.070 0.000 0.368 189 H C 0.300 175.551 175.328 -0.129 0.000 1.150 189 H CA -0.708 55.259 56.048 -0.135 0.000 1.174 189 H CB 1.826 31.457 29.762 -0.218 0.000 1.684 189 H HN -0.145 nan 8.280 nan 0.000 0.538 190 N N 0.341 119.013 118.700 -0.047 0.000 2.499 190 N HA -0.021 4.677 4.740 -0.070 0.000 0.182 190 N C -0.007 175.462 175.510 -0.068 0.000 1.034 190 N CA 0.323 53.363 53.050 -0.015 0.000 0.882 190 N CB 0.618 39.094 38.487 -0.019 0.000 1.125 190 N HN 0.325 nan 8.380 nan 0.000 0.436 191 S N 0.165 115.704 115.700 -0.269 0.000 2.457 191 S HA 0.410 4.838 4.470 -0.070 0.000 0.289 191 S C -1.476 172.731 174.600 -0.655 0.000 1.163 191 S CA -0.454 57.555 58.200 -0.318 0.000 1.078 191 S CB 0.087 63.161 63.200 -0.209 0.000 0.987 191 S HN 0.104 nan 8.310 nan 0.000 0.482 192 Y N 2.157 122.183 120.300 -0.458 0.000 2.361 192 Y HA 0.491 4.998 4.550 -0.070 0.000 0.337 192 Y C 0.504 176.244 175.900 -0.267 0.000 0.965 192 Y CA -0.676 57.197 58.100 -0.379 0.000 1.091 192 Y CB 2.255 40.331 38.460 -0.641 0.000 1.182 192 Y HN 0.562 nan 8.280 nan 0.000 0.450 193 T N 3.222 117.802 114.554 0.042 0.000 2.886 193 T HA 0.633 4.941 4.350 -0.070 0.000 0.292 193 T C -1.101 173.520 174.700 -0.131 0.000 1.012 193 T CA -0.546 61.531 62.100 -0.037 0.000 0.982 193 T CB 0.233 69.057 68.868 -0.074 0.000 1.018 193 T HN 0.857 nan 8.240 nan 0.000 0.451 194 c N 3.837 122.227 118.600 -0.350 0.000 2.455 194 c HA 0.844 5.372 4.570 -0.070 0.000 0.320 194 c C -0.496 173.361 174.090 -0.389 0.000 1.226 194 c CA -0.748 55.173 56.329 -0.680 0.000 1.569 194 c CB 0.571 42.326 42.510 -1.258 0.000 2.200 194 c HN 0.933 nan 8.230 nan 0.000 0.491 195 E N 2.077 122.071 120.200 -0.344 0.000 2.185 195 E HA 0.590 4.898 4.350 -0.070 0.000 0.261 195 E C -0.604 175.876 176.600 -0.201 0.000 0.879 195 E CA -0.300 55.974 56.400 -0.210 0.000 0.756 195 E CB 2.092 31.706 29.700 -0.143 0.000 1.152 195 E HN 0.969 nan 8.360 nan 0.000 0.416 196 A N 2.821 125.538 122.820 -0.171 0.000 2.276 196 A HA 0.529 4.807 4.320 -0.070 0.000 0.316 196 A C -0.259 177.265 177.584 -0.100 0.000 1.229 196 A CA -0.455 51.486 52.037 -0.159 0.000 0.851 196 A CB 0.976 19.863 19.000 -0.189 0.000 1.165 196 A HN 0.459 nan 8.150 nan 0.000 0.513 197 T N 2.314 116.823 114.554 -0.075 0.000 2.770 197 T HA 0.571 4.879 4.350 -0.070 0.000 0.283 197 T C -0.840 173.867 174.700 0.012 0.000 0.988 197 T CA 0.056 62.138 62.100 -0.030 0.000 0.957 197 T CB 0.485 69.333 68.868 -0.033 0.000 0.930 197 T HN 0.807 nan 8.240 nan 0.000 0.443 198 H N 1.145 120.161 119.070 -0.090 0.000 2.961 198 H HA 0.373 4.885 4.556 -0.072 0.000 0.371 198 H C 1.035 176.342 175.328 -0.035 0.000 1.190 198 H CA -0.966 55.030 56.048 -0.086 0.000 1.138 198 H CB 1.497 31.184 29.762 -0.126 0.000 1.816 198 H HN 0.484 nan 8.280 nan 0.000 0.551 199 K N 0.516 120.570 120.400 -0.576 0.000 2.281 199 K HA -0.129 4.149 4.320 -0.070 0.000 0.203 199 K C 0.879 177.408 176.600 -0.118 0.000 1.046 199 K CA 1.874 57.985 56.287 -0.294 0.000 0.938 199 K CB -0.193 32.129 32.500 -0.297 0.000 0.737 199 K HN 0.614 nan 8.250 nan 0.000 0.458 200 T N -2.166 112.385 114.554 -0.006 0.000 3.051 200 T HA -0.038 4.270 4.350 -0.070 0.000 0.269 200 T C 0.794 175.542 174.700 0.080 0.000 1.127 200 T CA 0.499 62.675 62.100 0.127 0.000 1.107 200 T CB -0.002 69.039 68.868 0.288 0.000 0.898 200 T HN 0.208 nan 8.240 nan 0.000 0.517 201 S N -1.175 114.556 115.700 0.053 0.000 2.537 201 S HA 0.403 4.831 4.470 -0.070 0.000 0.271 201 S C 0.673 175.279 174.600 0.008 0.000 1.148 201 S CA -0.512 57.706 58.200 0.030 0.000 0.868 201 S CB 1.455 64.676 63.200 0.034 0.000 1.115 201 S HN 0.149 nan 8.310 nan 0.000 0.461 202 T N 1.967 116.522 114.554 0.002 0.000 2.962 202 T HA 0.075 4.383 4.350 -0.070 0.000 0.270 202 T C 0.669 175.365 174.700 -0.008 0.000 1.088 202 T CA 0.876 62.972 62.100 -0.006 0.000 1.127 202 T CB -0.072 68.792 68.868 -0.005 0.000 0.883 202 T HN 0.426 nan 8.240 nan 0.000 0.493 203 S N 2.704 118.401 115.700 -0.005 0.000 2.499 203 S HA 0.377 4.805 4.470 -0.070 0.000 0.279 203 S C -2.252 172.339 174.600 -0.014 0.000 1.219 203 S CA -1.276 56.918 58.200 -0.010 0.000 1.062 203 S CB 1.117 64.313 63.200 -0.008 0.000 0.978 203 S HN 0.233 nan 8.310 nan 0.000 0.489 204 P HA 0.245 nan 4.420 nan 0.000 0.272 204 P C -0.786 176.489 177.300 -0.042 0.000 1.223 204 P CA -0.312 62.764 63.100 -0.039 0.000 0.784 204 P CB 0.469 32.138 31.700 -0.052 0.000 0.923 205 I N 1.773 122.311 120.570 -0.054 0.000 2.352 205 I HA 0.170 4.298 4.170 -0.070 0.000 0.290 205 I C 0.133 176.201 176.117 -0.081 0.000 1.036 205 I CA -0.624 60.642 61.300 -0.057 0.000 1.336 205 I CB 1.066 39.031 38.000 -0.059 0.000 1.407 205 I HN -0.004 nan 8.210 nan 0.000 0.497 206 V N 7.248 127.119 119.914 -0.071 0.000 2.417 206 V HA 0.470 4.548 4.120 -0.070 0.000 0.291 206 V C -0.025 176.024 176.094 -0.075 0.000 1.024 206 V CA -0.806 61.443 62.300 -0.084 0.000 0.861 206 V CB 1.651 33.434 31.823 -0.067 0.000 0.985 206 V HN 0.561 nan 8.190 nan 0.000 0.436 207 K N 2.387 122.730 120.400 -0.094 0.000 2.371 207 K HA 0.787 5.065 4.320 -0.070 0.000 0.251 207 K C -0.733 175.843 176.600 -0.041 0.000 0.934 207 K CA -0.431 55.819 56.287 -0.062 0.000 0.798 207 K CB 2.351 34.807 32.500 -0.074 0.000 1.204 207 K HN 0.669 nan 8.250 nan 0.000 0.427 208 S N 1.730 117.438 115.700 0.012 0.000 2.579 208 S HA 0.814 5.242 4.470 -0.070 0.000 0.272 208 S C -1.679 173.012 174.600 0.151 0.000 1.141 208 S CA -0.772 57.443 58.200 0.024 0.000 0.843 208 S CB 0.702 63.885 63.200 -0.029 0.000 1.122 208 S HN 0.451 nan 8.310 nan 0.000 0.468 209 F N 1.121 121.134 119.950 0.106 0.000 2.613 209 F HA 0.753 5.237 4.527 -0.071 0.000 0.314 209 F C -0.823 175.068 175.800 0.151 0.000 1.075 209 F CA -0.987 57.075 58.000 0.104 0.000 0.945 209 F CB 1.272 40.330 39.000 0.097 0.000 1.310 209 F HN 0.567 nan 8.300 nan 0.000 0.467 210 N N 0.631 119.499 118.700 0.281 0.000 2.346 210 N HA 0.399 5.097 4.740 -0.070 0.000 0.289 210 N C 0.202 175.882 175.510 0.284 0.000 1.027 210 N CA -0.832 52.328 53.050 0.183 0.000 0.864 210 N CB 1.821 40.360 38.487 0.086 0.000 1.370 210 N HN 0.688 nan 8.380 nan 0.000 0.481 211 R N 1.625 122.292 120.500 0.278 0.000 2.193 211 R HA -0.068 4.230 4.340 -0.070 0.000 0.229 211 R C 0.830 177.204 176.300 0.125 0.000 1.110 211 R CA 1.172 57.406 56.100 0.223 0.000 0.988 211 R CB -0.209 30.185 30.300 0.156 0.000 0.871 211 R HN 0.644 nan 8.270 nan 0.000 0.458 212 N N 0.247 119.002 118.700 0.092 0.000 2.459 212 N HA -0.111 4.587 4.740 -0.070 0.000 0.181 212 N C 1.182 176.729 175.510 0.060 0.000 1.046 212 N CA 0.580 53.665 53.050 0.058 0.000 0.904 212 N CB 0.202 38.711 38.487 0.037 0.000 0.964 212 N HN 0.344 nan 8.380 nan 0.000 0.444 213 E N -0.381 119.868 120.200 0.081 0.000 2.024 213 E HA 0.045 4.353 4.350 -0.070 0.000 0.190 213 E C 0.325 176.966 176.600 0.068 0.000 0.974 213 E CA 0.754 57.196 56.400 0.071 0.000 0.810 213 E CB 0.322 30.073 29.700 0.084 0.000 0.775 213 E HN 0.358 nan 8.360 nan 0.000 0.453 214 C N 0.000 119.354 119.300 0.090 0.000 2.653 214 C HA 0.000 4.418 4.460 -0.070 0.000 0.325 214 C CA 0.000 59.060 59.018 0.070 0.000 1.963 214 C CB 0.000 27.765 27.740 0.042 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568