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 2x0n_1_Q DATA FIRST_RESID 1 DATA SEQUENCE TIKVGINGFG RIGRMVFQAL CDDGLLGNEI DVVAVVDMNT DARYFAYQMK DATA SEQUENCE YDSVHGKFKH SVSTTKSKPS VAKDDTLVVN GHRILCVKAQ RNPADLPWGK DATA SEQUENCE LGVEYVIEST GLFTVKSAAE GHLRGGARKV VISAPASGGA KTFVMGVNHN DATA SEQUENCE NYNPREQHVV SNASCTTNCL APLVHVLVKE GFGISTGLMT TVHSYTATQK DATA SEQUENCE TVDGVSVKDW RGGRAAALNI IPSTTGAAKA VGMVIPSTQG KLTGMAFRVP DATA SEQUENCE TADVSVVDLT FIATRDTSIK EIDAALKRAS KTYMKNILGY TDEELVSADF DATA SEQUENCE ISDSRSSIYD SKATLQNNLP NERRFFKIVS WYDNEWGYSH RVVDLVRHMA DATA SEQUENCE ARDRAAKL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.692 174.700 -0.013 0.000 1.109 1 T CA 0.000 61.980 62.100 -0.200 0.000 1.349 1 T CB 0.000 68.601 68.868 -0.445 0.000 0.612 2 I N 1.026 121.582 120.570 -0.024 0.000 4.896 2 I HA -0.256 3.914 4.170 0.001 0.000 0.038 2 I C -0.398 175.743 176.117 0.041 0.000 0.635 2 I CA 2.003 63.314 61.300 0.018 0.000 0.268 2 I CB -0.617 37.404 38.000 0.035 0.000 0.352 2 I HN 0.287 nan 8.210 nan 0.000 0.150 3 K N 1.646 122.095 120.400 0.081 0.000 2.363 3 K HA 0.571 4.891 4.320 0.001 0.000 0.289 3 K C -1.214 175.425 176.600 0.066 0.000 1.063 3 K CA 0.203 56.529 56.287 0.065 0.000 0.967 3 K CB 0.432 32.960 32.500 0.045 0.000 0.987 3 K HN 0.253 nan 8.250 nan 0.000 0.473 4 V N 2.329 122.256 119.914 0.021 0.000 2.686 4 V HA 0.678 4.798 4.120 0.001 0.000 0.306 4 V C 0.285 176.345 176.094 -0.056 0.000 1.065 4 V CA -0.983 61.308 62.300 -0.016 0.000 0.894 4 V CB 2.223 34.038 31.823 -0.012 0.000 1.004 4 V HN 0.792 nan 8.190 nan 0.000 0.424 5 G N 3.500 112.187 108.800 -0.187 0.000 2.511 5 G HA2 0.844 4.804 3.960 0.001 0.000 0.318 5 G HA3 0.844 4.804 3.960 0.001 0.000 0.318 5 G C -1.300 173.560 174.900 -0.067 0.000 1.210 5 G CA -0.642 44.339 45.100 -0.199 0.000 0.969 5 G HN 0.585 nan 8.290 nan 0.000 0.484 6 I N 1.214 121.867 120.570 0.139 0.000 2.478 6 I HA 0.239 4.410 4.170 0.001 0.000 0.287 6 I C -0.854 175.444 176.117 0.302 0.000 1.042 6 I CA -0.802 60.615 61.300 0.195 0.000 1.067 6 I CB 2.273 40.426 38.000 0.255 0.000 1.233 6 I HN 0.308 nan 8.210 nan 0.000 0.431 7 N N 5.579 124.436 118.700 0.263 0.000 2.609 7 N HA 0.437 5.178 4.740 0.001 0.000 0.234 7 N C -0.271 175.387 175.510 0.246 0.000 1.001 7 N CA 0.169 53.403 53.050 0.307 0.000 0.926 7 N CB 1.485 40.184 38.487 0.353 0.000 1.130 7 N HN 0.932 nan 8.380 nan 0.000 0.510 8 G N 2.931 111.887 108.800 0.260 0.000 3.439 8 G HA2 -0.212 3.748 3.960 0.001 0.000 0.686 8 G HA3 -0.212 3.748 3.960 0.001 0.000 0.686 8 G C -0.820 174.216 174.900 0.226 0.000 1.075 8 G CA -0.794 44.441 45.100 0.225 0.000 0.926 8 G HN 0.509 nan 8.290 nan 0.000 0.485 9 F N 3.410 123.400 119.950 0.067 0.000 2.732 9 F HA 0.569 5.096 4.527 0.000 0.000 0.312 9 F C 0.948 176.698 175.800 -0.083 0.000 1.240 9 F CA 0.112 58.118 58.000 0.011 0.000 1.211 9 F CB 0.407 39.451 39.000 0.073 0.000 1.331 9 F HN 0.718 nan 8.300 nan 0.000 0.537 10 G N 1.157 109.874 108.800 -0.139 0.000 2.495 10 G HA2 0.413 4.374 3.960 0.001 0.000 0.318 10 G HA3 0.413 4.374 3.960 0.001 0.000 0.318 10 G C 0.172 174.974 174.900 -0.163 0.000 1.257 10 G CA -0.603 44.406 45.100 -0.152 0.000 0.962 10 G HN 0.320 nan 8.290 nan 0.000 0.483 11 R N 0.051 120.462 120.500 -0.149 0.000 1.625 11 R HA -0.310 4.030 4.340 0.001 0.000 0.111 11 R C 1.901 178.148 176.300 -0.090 0.000 0.948 11 R CA 2.392 58.445 56.100 -0.078 0.000 0.424 11 R CB -1.309 28.989 30.300 -0.003 0.000 0.571 11 R HN 0.514 nan 8.270 nan 0.000 0.263 12 I N -0.070 120.466 120.570 -0.056 0.000 2.133 12 I HA -0.142 4.028 4.170 0.001 0.000 0.238 12 I C 2.709 178.760 176.117 -0.110 0.000 1.074 12 I CA 2.092 63.371 61.300 -0.034 0.000 1.342 12 I CB -1.937 36.082 38.000 0.032 0.000 1.053 12 I HN 0.567 nan 8.210 nan 0.000 0.404 13 G N 0.917 109.632 108.800 -0.142 0.000 2.513 13 G HA2 -0.283 3.677 3.960 0.001 0.000 0.219 13 G HA3 -0.283 3.677 3.960 0.001 0.000 0.219 13 G C 1.894 176.524 174.900 -0.451 0.000 1.160 13 G CA 0.598 45.567 45.100 -0.218 0.000 0.767 13 G HN 0.322 nan 8.290 nan 0.000 0.571 14 R N -0.866 119.247 120.500 -0.644 0.000 2.081 14 R HA 0.009 4.350 4.340 0.001 0.000 0.235 14 R C 2.678 178.790 176.300 -0.314 0.000 1.131 14 R CA 1.308 57.010 56.100 -0.663 0.000 0.960 14 R CB -0.323 29.638 30.300 -0.564 0.000 0.856 14 R HN 0.302 nan 8.270 nan 0.000 0.436 15 M N 0.111 119.559 119.600 -0.252 0.000 2.254 15 M HA -0.078 4.403 4.480 0.001 0.000 0.265 15 M C 2.343 178.437 176.300 -0.343 0.000 1.066 15 M CA 1.105 56.232 55.300 -0.289 0.000 1.123 15 M CB -0.731 31.740 32.600 -0.216 0.000 1.388 15 M HN -0.065 nan 8.290 nan 0.000 0.425 16 V N -0.086 119.684 119.914 -0.239 0.000 2.295 16 V HA -0.267 3.854 4.120 0.001 0.000 0.246 16 V C 2.245 178.211 176.094 -0.214 0.000 1.049 16 V CA 1.726 63.886 62.300 -0.232 0.000 1.024 16 V CB -0.925 30.819 31.823 -0.132 0.000 0.648 16 V HN 0.309 nan 8.190 nan 0.000 0.447 17 F N 0.796 120.596 119.950 -0.251 0.000 2.102 17 F HA -0.240 4.288 4.527 0.000 0.000 0.298 17 F C 2.623 178.306 175.800 -0.196 0.000 1.105 17 F CA 2.362 60.261 58.000 -0.168 0.000 1.239 17 F CB -0.255 38.714 39.000 -0.051 0.000 0.991 17 F HN 0.139 nan 8.300 nan 0.000 0.474 18 Q N 0.515 120.239 119.800 -0.126 0.000 2.050 18 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 18 Q C 2.288 178.103 176.000 -0.309 0.000 0.980 18 Q CA 1.651 57.370 55.803 -0.140 0.000 0.840 18 Q CB -0.453 28.241 28.738 -0.072 0.000 0.898 18 Q HN 0.508 nan 8.270 nan 0.000 0.424 19 A N 1.350 123.865 122.820 -0.508 0.000 1.877 19 A HA -0.295 4.026 4.320 0.001 0.000 0.218 19 A C 2.025 179.320 177.584 -0.481 0.000 1.301 19 A CA 2.421 54.040 52.037 -0.697 0.000 0.699 19 A CB -1.561 16.857 19.000 -0.971 0.000 0.844 19 A HN 0.655 nan 8.150 nan 0.000 0.464 20 L N -1.346 119.599 121.223 -0.463 0.000 2.263 20 L HA -0.157 4.184 4.340 0.001 0.000 0.216 20 L C 2.358 178.995 176.870 -0.389 0.000 1.111 20 L CA 1.964 56.577 54.840 -0.378 0.000 0.773 20 L CB -1.874 39.974 42.059 -0.352 0.000 0.906 20 L HN 0.465 nan 8.230 nan 0.000 0.439 21 C N 0.420 119.426 119.300 -0.490 0.000 2.508 21 C HA -0.111 4.349 4.460 0.001 0.000 0.280 21 C C 2.559 177.393 174.990 -0.260 0.000 1.262 21 C CA 1.157 59.894 59.018 -0.467 0.000 1.706 21 C CB -0.852 26.544 27.740 -0.573 0.000 2.078 21 C HN 0.692 nan 8.230 nan 0.000 0.480 22 D N 0.594 120.917 120.400 -0.128 0.000 2.149 22 D HA -0.106 4.535 4.640 0.001 0.000 0.198 22 D C 1.178 177.488 176.300 0.017 0.000 0.990 22 D CA 1.374 55.405 54.000 0.051 0.000 0.839 22 D CB -0.649 40.241 40.800 0.149 0.000 0.948 22 D HN 0.546 nan 8.370 nan 0.000 0.460 23 D N 0.136 120.506 120.400 -0.049 0.000 2.332 23 D HA 0.147 4.787 4.640 0.001 0.000 0.244 23 D C 0.612 176.874 176.300 -0.062 0.000 1.136 23 D CA 0.242 54.220 54.000 -0.036 0.000 0.884 23 D CB -0.488 40.277 40.800 -0.058 0.000 0.906 23 D HN 0.140 nan 8.370 nan 0.000 0.520 24 G N 0.950 109.707 108.800 -0.072 0.000 2.222 24 G HA2 -0.220 3.740 3.960 0.001 0.000 0.234 24 G HA3 -0.220 3.740 3.960 0.001 0.000 0.234 24 G C 0.425 175.266 174.900 -0.097 0.000 0.698 24 G CA 0.070 45.124 45.100 -0.077 0.000 1.094 24 G HN 0.405 nan 8.290 nan 0.000 0.316 25 L N 1.331 122.466 121.223 -0.147 0.000 3.689 25 L HA 0.314 4.654 4.340 0.001 0.000 0.344 25 L C 0.631 177.410 176.870 -0.153 0.000 1.221 25 L CA -0.308 54.451 54.840 -0.134 0.000 1.171 25 L CB 0.441 42.412 42.059 -0.147 0.000 1.540 25 L HN 0.456 nan 8.230 nan 0.000 0.631 26 L N 1.542 122.631 121.223 -0.224 0.000 2.325 26 L HA 0.622 4.962 4.340 0.001 0.000 0.284 26 L C 1.177 177.926 176.870 -0.203 0.000 1.089 26 L CA 0.876 55.552 54.840 -0.273 0.000 0.836 26 L CB 0.310 42.096 42.059 -0.455 0.000 1.184 26 L HN 0.306 nan 8.230 nan 0.000 0.444 27 G N 3.244 112.068 108.800 0.040 0.000 2.141 27 G HA2 -0.333 3.627 3.960 0.001 0.000 0.242 27 G HA3 -0.333 3.627 3.960 0.001 0.000 0.242 27 G C 0.547 175.546 174.900 0.164 0.000 0.982 27 G CA 0.572 45.848 45.100 0.294 0.000 0.662 27 G HN 0.684 nan 8.290 nan 0.000 0.527 28 N N -0.610 118.125 118.700 0.057 0.000 2.503 28 N HA 0.243 4.983 4.740 0.001 0.000 0.210 28 N C 1.544 177.057 175.510 0.004 0.000 1.077 28 N CA 0.925 53.992 53.050 0.027 0.000 0.855 28 N CB 0.164 38.654 38.487 0.006 0.000 1.323 28 N HN 0.361 nan 8.380 nan 0.000 0.452 29 E N -0.284 119.906 120.200 -0.017 0.000 2.940 29 E HA 0.318 4.668 4.350 0.001 0.000 0.203 29 E C -0.213 176.361 176.600 -0.045 0.000 0.995 29 E CA 0.131 56.510 56.400 -0.035 0.000 1.396 29 E CB 1.311 30.979 29.700 -0.054 0.000 1.310 29 E HN 0.073 nan 8.360 nan 0.000 0.613 30 I N 1.862 122.394 120.570 -0.064 0.000 2.460 30 I HA 0.292 4.463 4.170 0.001 0.000 0.298 30 I C -0.604 175.495 176.117 -0.029 0.000 0.989 30 I CA -0.587 60.673 61.300 -0.067 0.000 1.173 30 I CB 1.392 39.323 38.000 -0.116 0.000 1.338 30 I HN -0.106 nan 8.210 nan 0.000 0.456 31 D N 5.351 125.754 120.400 0.004 0.000 2.408 31 D HA 0.258 4.898 4.640 0.001 0.000 0.261 31 D C -0.753 175.585 176.300 0.063 0.000 1.190 31 D CA -0.349 53.682 54.000 0.052 0.000 0.910 31 D CB 1.323 42.157 40.800 0.057 0.000 1.097 31 D HN 0.115 nan 8.370 nan 0.000 0.522 32 V N 4.157 124.123 119.914 0.088 0.000 2.421 32 V HA 0.039 4.159 4.120 0.001 0.000 0.271 32 V C 1.639 177.810 176.094 0.129 0.000 1.031 32 V CA -0.175 62.205 62.300 0.132 0.000 1.032 32 V CB 1.002 32.977 31.823 0.254 0.000 1.009 32 V HN 0.389 nan 8.190 nan 0.000 0.477 33 V N 4.290 124.265 119.914 0.101 0.000 2.300 33 V HA 0.271 4.391 4.120 0.001 0.000 0.241 33 V C 0.973 177.124 176.094 0.095 0.000 1.034 33 V CA 1.747 64.104 62.300 0.095 0.000 1.021 33 V CB 0.162 32.042 31.823 0.094 0.000 0.662 33 V HN 0.948 nan 8.190 nan 0.000 0.458 34 A N -0.639 122.256 122.820 0.126 0.000 2.566 34 A HA 0.749 5.069 4.320 0.001 0.000 0.292 34 A C -1.030 176.633 177.584 0.132 0.000 1.112 34 A CA -0.058 52.043 52.037 0.106 0.000 0.707 34 A CB 2.001 21.090 19.000 0.148 0.000 1.302 34 A HN 0.536 nan 8.150 nan 0.000 0.409 35 V N -1.708 118.227 119.914 0.036 0.000 3.126 35 V HA 0.966 5.087 4.120 0.001 0.000 0.314 35 V C -0.411 175.733 176.094 0.084 0.000 1.138 35 V CA -0.545 61.813 62.300 0.097 0.000 1.034 35 V CB 1.227 33.014 31.823 -0.059 0.000 1.075 35 V HN 2.203 nan 8.190 nan 0.000 0.442 36 V N 0.344 120.378 119.914 0.199 0.000 2.752 36 V HA 0.856 4.977 4.120 0.001 0.000 0.302 36 V C -1.539 174.706 176.094 0.252 0.000 1.133 36 V CA 0.202 62.601 62.300 0.166 0.000 0.919 36 V CB 1.331 33.218 31.823 0.105 0.000 1.026 36 V HN 1.299 nan 8.190 nan 0.000 0.429 37 D N 3.615 124.181 120.400 0.277 0.000 2.867 37 D HA 0.506 5.146 4.640 0.001 0.000 0.308 37 D C 0.231 176.657 176.300 0.211 0.000 1.202 37 D CA -0.660 53.500 54.000 0.268 0.000 1.035 37 D CB 1.775 42.758 40.800 0.305 0.000 1.427 37 D HN 0.606 nan 8.370 nan 0.000 0.570 38 M N 1.738 121.443 119.600 0.175 0.000 3.484 38 M HA 0.197 4.677 4.480 0.001 0.000 0.196 38 M C -0.504 175.893 176.300 0.163 0.000 1.359 38 M CA 0.284 55.669 55.300 0.141 0.000 1.510 38 M CB -1.542 31.128 32.600 0.116 0.000 1.284 38 M HN 0.313 nan 8.290 nan 0.000 0.463 39 N N -0.781 118.044 118.700 0.208 0.000 3.386 39 N HA 0.085 4.826 4.740 0.001 0.000 0.292 39 N C -0.494 175.146 175.510 0.215 0.000 1.315 39 N CA -0.257 52.916 53.050 0.205 0.000 0.787 39 N CB 0.347 38.977 38.487 0.238 0.000 1.682 39 N HN -0.030 nan 8.380 nan 0.000 0.371 40 T N -3.768 110.882 114.554 0.160 0.000 3.502 40 T HA 0.151 4.502 4.350 0.001 0.000 0.310 40 T C -0.795 173.898 174.700 -0.012 0.000 0.902 40 T CA -0.239 61.847 62.100 -0.022 0.000 0.964 40 T CB 0.049 68.888 68.868 -0.048 0.000 1.200 40 T HN 0.522 nan 8.240 nan 0.000 0.599 41 D N 2.318 122.818 120.400 0.166 0.000 2.348 41 D HA 0.489 5.130 4.640 0.001 0.000 0.259 41 D C 1.324 177.772 176.300 0.247 0.000 1.296 41 D CA -0.064 54.046 54.000 0.183 0.000 0.931 41 D CB 0.967 41.906 40.800 0.231 0.000 1.067 41 D HN 0.336 nan 8.370 nan 0.000 0.503 42 A N 4.991 127.833 122.820 0.036 0.000 2.119 42 A HA -0.096 4.224 4.320 0.001 0.000 0.217 42 A C 2.077 179.740 177.584 0.131 0.000 1.153 42 A CA 0.683 52.685 52.037 -0.057 0.000 0.692 42 A CB -0.014 18.899 19.000 -0.145 0.000 0.799 42 A HN 0.570 nan 8.150 nan 0.000 0.458 43 R N -2.182 118.425 120.500 0.178 0.000 2.119 43 R HA -0.051 4.290 4.340 0.001 0.000 0.222 43 R C 1.989 178.489 176.300 0.333 0.000 1.088 43 R CA 1.219 57.444 56.100 0.208 0.000 0.984 43 R CB -0.391 30.002 30.300 0.155 0.000 0.884 43 R HN 0.614 nan 8.270 nan 0.000 0.447 44 Y N 0.840 121.277 120.300 0.228 0.000 2.200 44 Y HA -0.153 4.397 4.550 0.001 0.000 0.290 44 Y C 1.700 177.744 175.900 0.239 0.000 1.137 44 Y CA 0.871 59.119 58.100 0.246 0.000 1.163 44 Y CB -0.481 38.086 38.460 0.178 0.000 0.988 44 Y HN -0.131 nan 8.280 nan 0.000 0.518 45 F N -0.134 119.802 119.950 -0.023 0.000 2.161 45 F HA -0.190 4.337 4.527 0.001 0.000 0.300 45 F C 2.599 178.342 175.800 -0.094 0.000 1.089 45 F CA 1.569 59.473 58.000 -0.160 0.000 1.282 45 F CB -0.954 37.891 39.000 -0.258 0.000 1.010 45 F HN 0.123 nan 8.300 nan 0.000 0.485 46 A N -1.108 121.829 122.820 0.195 0.000 1.897 46 A HA -0.221 4.099 4.320 0.001 0.000 0.215 46 A C 2.033 179.722 177.584 0.177 0.000 1.181 46 A CA 1.316 53.440 52.037 0.145 0.000 0.620 46 A CB -1.326 17.770 19.000 0.160 0.000 0.821 46 A HN 0.459 nan 8.150 nan 0.000 0.443 47 Y N 0.963 121.339 120.300 0.127 0.000 2.114 47 Y HA -0.247 4.304 4.550 0.001 0.000 0.284 47 Y C 2.406 178.372 175.900 0.109 0.000 1.143 47 Y CA 2.200 60.415 58.100 0.192 0.000 1.135 47 Y CB -0.701 37.932 38.460 0.288 0.000 0.980 47 Y HN 0.461 nan 8.280 nan 0.000 0.499 48 Q N -0.682 118.961 119.800 -0.262 0.000 2.297 48 Q HA -0.231 4.109 4.340 0.001 0.000 0.208 48 Q C 2.348 178.217 176.000 -0.218 0.000 0.981 48 Q CA 1.707 57.286 55.803 -0.373 0.000 0.876 48 Q CB -0.211 28.273 28.738 -0.424 0.000 0.921 48 Q HN 0.583 nan 8.270 nan 0.000 0.446 49 M N 0.337 119.856 119.600 -0.136 0.000 2.287 49 M HA -0.096 4.385 4.480 0.001 0.000 0.266 49 M C 1.422 177.583 176.300 -0.231 0.000 1.079 49 M CA 1.299 56.478 55.300 -0.202 0.000 1.146 49 M CB 0.307 32.787 32.600 -0.199 0.000 1.374 49 M HN 0.002 nan 8.290 nan 0.000 0.435 50 K N -1.128 119.179 120.400 -0.154 0.000 2.314 50 K HA 0.003 4.323 4.320 0.001 0.000 0.198 50 K C -0.569 175.748 176.600 -0.473 0.000 1.045 50 K CA 0.569 56.700 56.287 -0.260 0.000 0.988 50 K CB 0.227 32.468 32.500 -0.432 0.000 0.783 50 K HN 0.216 nan 8.250 nan 0.000 0.484 51 Y N 1.396 121.703 120.300 0.011 0.000 2.338 51 Y HA 0.276 4.826 4.550 0.001 0.000 0.328 51 Y C -0.820 175.053 175.900 -0.045 0.000 0.965 51 Y CA -1.600 56.501 58.100 0.001 0.000 1.208 51 Y CB 1.397 39.857 38.460 0.000 0.000 1.132 51 Y HN -0.064 nan 8.280 nan 0.000 0.469 52 D N 1.725 122.215 120.400 0.150 0.000 2.471 52 D HA 0.192 4.832 4.640 0.001 0.000 0.245 52 D C 0.311 176.668 176.300 0.094 0.000 1.116 52 D CA -0.063 54.002 54.000 0.109 0.000 0.853 52 D CB 1.836 42.730 40.800 0.158 0.000 1.123 52 D HN 0.527 nan 8.370 nan 0.000 0.540 53 S N 1.858 117.593 115.700 0.060 0.000 2.407 53 S HA -0.139 4.331 4.470 0.001 0.000 0.235 53 S C 1.760 176.352 174.600 -0.013 0.000 1.036 53 S CA 0.941 59.161 58.200 0.033 0.000 1.013 53 S CB 0.299 63.517 63.200 0.030 0.000 0.820 53 S HN 0.494 nan 8.310 nan 0.000 0.476 54 V N -0.348 119.531 119.914 -0.059 0.000 2.922 54 V HA 0.079 4.199 4.120 0.001 0.000 0.242 54 V C 1.611 177.534 176.094 -0.286 0.000 1.094 54 V CA 0.764 62.936 62.300 -0.213 0.000 1.106 54 V CB -0.194 31.414 31.823 -0.358 0.000 0.799 54 V HN 0.490 nan 8.190 nan 0.000 0.474 55 H N -0.126 118.950 119.070 0.010 0.000 2.595 55 H HA 0.440 4.997 4.556 0.001 0.000 0.265 55 H C 1.146 176.475 175.328 0.001 0.000 0.953 55 H CA 1.037 57.069 56.048 -0.026 0.000 1.197 55 H CB 0.948 30.753 29.762 0.072 0.000 1.438 55 H HN 0.482 nan 8.280 nan 0.000 0.531 56 G N 1.203 110.086 108.800 0.138 0.000 2.592 56 G HA2 -0.183 3.777 3.960 0.001 0.000 0.684 56 G HA3 -0.183 3.777 3.960 0.001 0.000 0.684 56 G C -0.956 174.042 174.900 0.163 0.000 1.291 56 G CA -0.919 44.254 45.100 0.122 0.000 0.891 56 G HN 0.149 nan 8.290 nan 0.000 0.544 57 K N -0.535 119.949 120.400 0.140 0.000 2.270 57 K HA 0.453 4.773 4.320 0.001 0.000 0.276 57 K C 0.161 176.870 176.600 0.183 0.000 1.023 57 K CA -0.467 55.891 56.287 0.120 0.000 0.955 57 K CB 0.700 33.252 32.500 0.086 0.000 0.975 57 K HN 0.387 nan 8.250 nan 0.000 0.471 58 F N 2.878 122.822 119.950 -0.011 0.000 2.578 58 F HA -0.016 4.512 4.527 0.001 0.000 0.376 58 F C 0.712 176.545 175.800 0.056 0.000 1.085 58 F CA -0.150 57.895 58.000 0.074 0.000 1.260 58 F CB 0.552 39.594 39.000 0.071 0.000 1.095 58 F HN 0.284 nan 8.300 nan 0.000 0.573 59 K N 6.277 126.480 120.400 -0.328 0.000 3.041 59 K HA 0.149 4.470 4.320 0.001 0.000 0.243 59 K C -0.510 175.535 176.600 -0.925 0.000 1.167 59 K CA 0.138 56.133 56.287 -0.487 0.000 1.235 59 K CB -0.608 31.648 32.500 -0.406 0.000 1.205 59 K HN 0.638 nan 8.250 nan 0.000 0.448 60 H N -1.370 117.303 119.070 -0.661 0.000 2.990 60 H HA 0.199 4.756 4.556 0.001 0.000 0.343 60 H C -0.470 174.761 175.328 -0.163 0.000 1.270 60 H CA -0.783 54.966 56.048 -0.499 0.000 1.118 60 H CB 1.722 30.999 29.762 -0.808 0.000 1.861 60 H HN 0.036 nan 8.280 nan 0.000 0.544 61 S N 1.014 116.778 115.700 0.107 0.000 2.452 61 S HA 0.471 4.942 4.470 0.001 0.000 0.284 61 S C -0.028 174.696 174.600 0.207 0.000 1.171 61 S CA -0.714 57.565 58.200 0.132 0.000 1.064 61 S CB 0.454 63.712 63.200 0.097 0.000 0.967 61 S HN 0.325 nan 8.310 nan 0.000 0.484 62 V N 2.548 122.588 119.914 0.211 0.000 2.513 62 V HA 0.806 4.927 4.120 0.001 0.000 0.299 62 V C 0.261 176.441 176.094 0.142 0.000 1.035 62 V CA -0.551 61.873 62.300 0.206 0.000 0.889 62 V CB 1.386 33.346 31.823 0.228 0.000 0.988 62 V HN 0.950 nan 8.190 nan 0.000 0.440 63 S N 1.996 117.767 115.700 0.117 0.000 2.618 63 S HA 0.894 5.364 4.470 0.001 0.000 0.277 63 S C -0.475 174.163 174.600 0.064 0.000 1.138 63 S CA -0.158 58.095 58.200 0.088 0.000 0.844 63 S CB 2.310 65.558 63.200 0.081 0.000 1.127 63 S HN 1.109 nan 8.310 nan 0.000 0.474 64 T N -0.349 114.235 114.554 0.051 0.000 2.896 64 T HA 0.890 5.240 4.350 0.001 0.000 0.297 64 T C -0.740 173.971 174.700 0.018 0.000 1.108 64 T CA -0.549 61.567 62.100 0.026 0.000 1.004 64 T CB 1.591 70.477 68.868 0.030 0.000 1.159 64 T HN 0.581 nan 8.240 nan 0.000 0.499 65 T N 0.494 115.048 114.554 0.000 0.000 2.693 65 T HA 0.548 4.899 4.350 0.001 0.000 0.304 65 T C -1.405 173.285 174.700 -0.016 0.000 1.471 65 T CA -1.254 60.845 62.100 -0.001 0.000 0.993 65 T CB 1.613 70.482 68.868 0.002 0.000 1.554 65 T HN 0.978 nan 8.240 nan 0.000 0.496 66 K N 0.099 120.491 120.400 -0.013 0.000 2.123 66 K HA 0.736 5.056 4.320 0.001 0.000 0.248 66 K C 1.199 177.786 176.600 -0.021 0.000 0.969 66 K CA -0.749 55.526 56.287 -0.020 0.000 0.882 66 K CB 1.272 33.764 32.500 -0.014 0.000 1.080 66 K HN 0.536 nan 8.250 nan 0.000 0.441 67 S N 1.351 117.035 115.700 -0.026 0.000 2.326 67 S HA -0.132 4.338 4.470 0.001 0.000 0.211 67 S C 0.335 174.926 174.600 -0.015 0.000 1.031 67 S CA 0.535 58.722 58.200 -0.022 0.000 0.985 67 S CB -0.626 62.558 63.200 -0.027 0.000 0.961 67 S HN 0.719 nan 8.310 nan 0.000 0.436 68 K N 1.337 121.728 120.400 -0.016 0.000 2.221 68 K HA 0.570 4.890 4.320 0.001 0.000 0.243 68 K C -2.976 173.618 176.600 -0.010 0.000 0.968 68 K CA -2.266 54.014 56.287 -0.012 0.000 0.846 68 K CB 1.389 33.883 32.500 -0.012 0.000 1.141 68 K HN -0.012 nan 8.250 nan 0.000 0.434 69 P HA 0.025 nan 4.420 nan 0.000 0.253 69 P C -0.520 176.777 177.300 -0.005 0.000 1.459 69 P CA -0.100 62.997 63.100 -0.006 0.000 0.908 69 P CB -0.093 31.605 31.700 -0.004 0.000 1.470 70 S N -2.119 113.577 115.700 -0.007 0.000 2.499 70 S HA 0.274 4.744 4.470 0.001 0.000 0.238 70 S C 0.720 175.315 174.600 -0.008 0.000 1.205 70 S CA -0.411 57.785 58.200 -0.006 0.000 1.203 70 S CB -0.244 62.953 63.200 -0.006 0.000 0.954 70 S HN -0.120 nan 8.310 nan 0.000 0.484 71 V N 0.157 120.066 119.914 -0.008 0.000 2.922 71 V HA 0.504 4.624 4.120 0.001 0.000 0.242 71 V C 1.736 177.826 176.094 -0.008 0.000 1.094 71 V CA 1.376 63.670 62.300 -0.011 0.000 1.106 71 V CB 0.307 32.121 31.823 -0.015 0.000 0.799 71 V HN 0.901 nan 8.190 nan 0.000 0.474 72 A N 0.247 123.065 122.820 -0.004 0.000 1.423 72 A HA -0.165 4.155 4.320 0.001 0.000 0.206 72 A C 0.525 178.110 177.584 0.002 0.000 0.579 72 A CA 0.699 52.735 52.037 -0.001 0.000 1.148 72 A CB -1.106 17.894 19.000 -0.000 0.000 1.449 72 A HN 0.522 nan 8.150 nan 0.000 0.718 73 K N 0.824 121.226 120.400 0.002 0.000 2.464 73 K HA 0.592 4.913 4.320 0.001 0.000 0.253 73 K C -1.785 174.814 176.600 -0.001 0.000 0.933 73 K CA -0.826 55.466 56.287 0.007 0.000 0.801 73 K CB 1.708 34.219 32.500 0.018 0.000 1.271 73 K HN 0.169 nan 8.250 nan 0.000 0.430 74 D N 2.724 123.125 120.400 0.002 0.000 2.648 74 D HA -0.099 4.542 4.640 0.001 0.000 0.229 74 D C 0.318 176.594 176.300 -0.040 0.000 1.119 74 D CA 0.975 54.968 54.000 -0.011 0.000 0.850 74 D CB 0.454 41.255 40.800 0.002 0.000 1.169 74 D HN 0.709 nan 8.370 nan 0.000 0.489 75 D N -0.762 119.600 120.400 -0.064 0.000 2.527 75 D HA -0.026 4.614 4.640 0.001 0.000 0.224 75 D C -0.170 176.042 176.300 -0.147 0.000 1.217 75 D CA -0.290 53.642 54.000 -0.113 0.000 0.819 75 D CB -0.078 40.668 40.800 -0.090 0.000 1.061 75 D HN 0.272 nan 8.370 nan 0.000 0.515 76 T N -0.930 113.556 114.554 -0.112 0.000 2.841 76 T HA 0.520 4.871 4.350 0.001 0.000 0.283 76 T C -0.468 174.167 174.700 -0.109 0.000 1.000 76 T CA -0.902 61.129 62.100 -0.114 0.000 0.977 76 T CB 1.794 70.625 68.868 -0.061 0.000 0.979 76 T HN -0.098 nan 8.240 nan 0.000 0.446 77 L N 3.727 124.863 121.223 -0.145 0.000 2.349 77 L HA 0.500 4.840 4.340 0.001 0.000 0.275 77 L C -0.200 176.662 176.870 -0.014 0.000 1.115 77 L CA -0.562 54.216 54.840 -0.104 0.000 0.820 77 L CB 1.361 43.302 42.059 -0.197 0.000 1.135 77 L HN 0.707 nan 8.230 nan 0.000 0.445 78 V N 5.522 125.458 119.914 0.037 0.000 2.276 78 V HA 0.262 4.383 4.120 0.001 0.000 0.268 78 V C -0.119 176.060 176.094 0.142 0.000 1.032 78 V CA -0.679 61.673 62.300 0.088 0.000 0.810 78 V CB 1.425 33.290 31.823 0.070 0.000 1.060 78 V HN 0.413 nan 8.190 nan 0.000 0.446 79 V N 4.227 124.259 119.914 0.196 0.000 2.348 79 V HA 0.363 4.483 4.120 0.001 0.000 0.270 79 V C 1.166 177.400 176.094 0.234 0.000 1.037 79 V CA -0.373 62.084 62.300 0.262 0.000 0.872 79 V CB 0.830 32.890 31.823 0.394 0.000 1.002 79 V HN 0.998 nan 8.190 nan 0.000 0.464 80 N N 4.105 122.930 118.700 0.208 0.000 2.716 80 N HA -0.244 4.496 4.740 0.001 0.000 0.250 80 N C 1.060 176.741 175.510 0.285 0.000 1.033 80 N CA 1.321 54.482 53.050 0.185 0.000 0.727 80 N CB -0.776 37.787 38.487 0.126 0.000 0.950 80 N HN 1.355 nan 8.380 nan 0.000 0.541 81 G N -1.212 107.745 108.800 0.261 0.000 2.284 81 G HA2 -0.259 3.702 3.960 0.001 0.000 0.216 81 G HA3 -0.259 3.702 3.960 0.001 0.000 0.216 81 G C -0.086 174.908 174.900 0.157 0.000 1.009 81 G CA 0.359 45.584 45.100 0.209 0.000 0.625 81 G HN 0.670 nan 8.290 nan 0.000 0.501 82 H N 0.401 119.512 119.070 0.067 0.000 2.488 82 H HA 0.780 5.337 4.556 0.001 0.000 0.347 82 H C 0.589 175.954 175.328 0.062 0.000 1.174 82 H CA -0.341 55.746 56.048 0.064 0.000 1.307 82 H CB 0.682 30.491 29.762 0.077 0.000 1.517 82 H HN 0.248 nan 8.280 nan 0.000 0.554 83 R N 1.974 122.557 120.500 0.138 0.000 2.310 83 R HA 0.358 4.698 4.340 0.001 0.000 0.316 83 R C -0.777 175.562 176.300 0.065 0.000 1.004 83 R CA -0.472 55.673 56.100 0.074 0.000 0.900 83 R CB 0.409 30.727 30.300 0.030 0.000 1.152 83 R HN 0.446 nan 8.270 nan 0.000 0.513 84 I N 3.518 124.114 120.570 0.043 0.000 2.331 84 I HA 0.173 4.343 4.170 0.001 0.000 0.292 84 I C -0.182 175.887 176.117 -0.079 0.000 0.998 84 I CA -0.820 60.481 61.300 0.002 0.000 1.267 84 I CB 1.204 39.196 38.000 -0.013 0.000 1.386 84 I HN 0.301 nan 8.210 nan 0.000 0.476 85 L N 7.416 128.601 121.223 -0.064 0.000 2.281 85 L HA 0.367 4.707 4.340 0.001 0.000 0.285 85 L C -0.483 176.283 176.870 -0.173 0.000 1.074 85 L CA 0.151 54.932 54.840 -0.099 0.000 0.817 85 L CB 0.437 42.470 42.059 -0.043 0.000 1.168 85 L HN 0.672 nan 8.230 nan 0.000 0.434 86 C N 5.290 124.426 119.300 -0.274 0.000 2.566 86 C HA 0.528 4.988 4.460 0.001 0.000 0.393 86 C C 0.436 175.290 174.990 -0.226 0.000 1.309 86 C CA -0.739 58.042 59.018 -0.396 0.000 1.801 86 C CB -0.427 26.930 27.740 -0.638 0.000 2.493 86 C HN 0.635 nan 8.230 nan 0.000 0.575 87 V N 3.459 123.277 119.914 -0.161 0.000 2.919 87 V HA 0.479 4.599 4.120 0.001 0.000 0.316 87 V C -0.167 175.890 176.094 -0.062 0.000 1.077 87 V CA -0.865 61.376 62.300 -0.097 0.000 0.977 87 V CB 2.135 33.906 31.823 -0.086 0.000 1.039 87 V HN 0.677 nan 8.190 nan 0.000 0.441 88 K N 2.834 123.198 120.400 -0.059 0.000 2.285 88 K HA 0.620 4.940 4.320 0.001 0.000 0.286 88 K C 0.179 176.767 176.600 -0.021 0.000 1.072 88 K CA 0.092 56.364 56.287 -0.024 0.000 0.913 88 K CB 0.520 33.003 32.500 -0.028 0.000 1.067 88 K HN 0.919 nan 8.250 nan 0.000 0.479 89 A N 4.344 127.182 122.820 0.029 0.000 2.632 89 A HA 0.006 4.326 4.320 0.001 0.000 0.229 89 A C -0.348 177.241 177.584 0.008 0.000 1.047 89 A CA 0.591 52.653 52.037 0.041 0.000 0.754 89 A CB 0.027 19.078 19.000 0.085 0.000 0.969 89 A HN 0.711 nan 8.150 nan 0.000 0.509 90 Q N 0.269 120.072 119.800 0.004 0.000 2.372 90 Q HA 0.332 4.672 4.340 0.001 0.000 0.273 90 Q C 0.486 176.521 176.000 0.060 0.000 1.078 90 Q CA -0.693 55.105 55.803 -0.009 0.000 0.806 90 Q CB 1.879 30.563 28.738 -0.091 0.000 1.332 90 Q HN 0.839 nan 8.270 nan 0.000 0.435 91 R N 0.514 121.056 120.500 0.069 0.000 2.189 91 R HA 0.046 4.386 4.340 0.001 0.000 0.218 91 R C 0.578 176.997 176.300 0.199 0.000 1.074 91 R CA 0.585 56.761 56.100 0.127 0.000 0.991 91 R CB 0.384 30.729 30.300 0.076 0.000 0.883 91 R HN 0.395 nan 8.270 nan 0.000 0.457 92 N N -0.186 118.577 118.700 0.105 0.000 2.454 92 N HA 0.127 4.868 4.740 0.001 0.000 0.291 92 N C -2.569 172.876 175.510 -0.108 0.000 1.079 92 N CA -1.791 51.313 53.050 0.090 0.000 0.893 92 N CB 2.320 40.844 38.487 0.062 0.000 1.512 92 N HN -0.290 nan 8.380 nan 0.000 0.497 93 P HA 0.076 nan 4.420 nan 0.000 0.234 93 P C 0.752 177.807 177.300 -0.409 0.000 1.167 93 P CA 0.519 63.278 63.100 -0.567 0.000 0.763 93 P CB 0.215 31.322 31.700 -0.989 0.000 0.835 94 A N -0.414 122.274 122.820 -0.220 0.000 2.206 94 A HA -0.056 4.264 4.320 0.001 0.000 0.211 94 A C 1.205 178.700 177.584 -0.149 0.000 1.158 94 A CA 0.992 52.945 52.037 -0.139 0.000 0.761 94 A CB -0.607 18.355 19.000 -0.064 0.000 0.801 94 A HN 0.041 nan 8.150 nan 0.000 0.473 95 D N 0.174 120.462 120.400 -0.188 0.000 2.615 95 D HA 0.229 4.870 4.640 0.001 0.000 0.236 95 D C -0.290 175.843 176.300 -0.278 0.000 1.233 95 D CA 0.039 53.931 54.000 -0.179 0.000 0.829 95 D CB 0.356 41.081 40.800 -0.124 0.000 1.024 95 D HN 0.216 nan 8.370 nan 0.000 0.490 96 L N 1.755 122.724 121.223 -0.424 0.000 2.343 96 L HA 0.283 4.624 4.340 0.001 0.000 0.275 96 L C -1.643 174.896 176.870 -0.552 0.000 1.056 96 L CA -1.447 52.974 54.840 -0.699 0.000 0.804 96 L CB 1.526 42.786 42.059 -1.331 0.000 1.203 96 L HN -0.209 nan 8.230 nan 0.000 0.440 97 P HA 0.025 nan 4.420 nan 0.000 0.236 97 P C 0.867 178.151 177.300 -0.026 0.000 1.709 97 P CA 0.037 63.014 63.100 -0.204 0.000 0.942 97 P CB -0.093 31.516 31.700 -0.153 0.000 1.615 98 W N 1.004 122.300 121.300 -0.008 0.000 2.332 98 W HA -0.143 4.516 4.660 -0.000 0.000 0.321 98 W C 2.593 179.111 176.519 -0.001 0.000 1.219 98 W CA 0.921 58.269 57.345 0.006 0.000 1.277 98 W CB -1.188 28.283 29.460 0.019 0.000 1.161 98 W HN 0.110 nan 8.180 nan 0.000 0.476 99 G N 0.463 109.421 108.800 0.263 0.000 2.513 99 G HA2 -0.369 3.591 3.960 0.001 0.000 0.219 99 G HA3 -0.369 3.591 3.960 0.001 0.000 0.219 99 G C 1.403 176.365 174.900 0.103 0.000 1.160 99 G CA 1.501 46.682 45.100 0.136 0.000 0.767 99 G HN 0.217 nan 8.290 nan 0.000 0.571 100 K N -0.437 120.015 120.400 0.088 0.000 2.026 100 K HA -0.008 4.313 4.320 0.001 0.000 0.208 100 K C 2.389 179.030 176.600 0.069 0.000 1.048 100 K CA 0.835 57.155 56.287 0.056 0.000 0.929 100 K CB -0.269 32.246 32.500 0.025 0.000 0.713 100 K HN 0.187 nan 8.250 nan 0.000 0.439 101 L N 0.626 121.914 121.223 0.108 0.000 2.261 101 L HA -0.048 4.292 4.340 0.001 0.000 0.216 101 L C 1.310 178.246 176.870 0.111 0.000 1.114 101 L CA 2.193 57.107 54.840 0.124 0.000 0.777 101 L CB -0.962 41.224 42.059 0.212 0.000 0.910 101 L HN 0.675 nan 8.230 nan 0.000 0.440 102 G N -1.187 107.680 108.800 0.111 0.000 2.164 102 G HA2 -0.193 3.768 3.960 0.001 0.000 0.212 102 G HA3 -0.193 3.768 3.960 0.001 0.000 0.212 102 G C 0.071 175.002 174.900 0.052 0.000 1.031 102 G CA 0.144 45.286 45.100 0.069 0.000 0.730 102 G HN 0.144 nan 8.290 nan 0.000 0.501 103 V N 0.418 120.370 119.914 0.063 0.000 2.539 103 V HA 0.565 4.685 4.120 0.001 0.000 0.292 103 V C 1.138 177.155 176.094 -0.129 0.000 1.045 103 V CA 0.481 62.755 62.300 -0.044 0.000 0.945 103 V CB 1.594 33.330 31.823 -0.145 0.000 0.993 103 V HN 0.645 nan 8.190 nan 0.000 0.464 104 E N 2.912 123.011 120.200 -0.168 0.000 2.354 104 E HA 0.113 4.464 4.350 0.001 0.000 0.203 104 E C -0.566 175.760 176.600 -0.456 0.000 0.841 104 E CA -0.089 56.141 56.400 -0.285 0.000 1.046 104 E CB 0.297 29.827 29.700 -0.283 0.000 1.040 104 E HN 0.591 nan 8.360 nan 0.000 0.504 105 Y N 2.268 122.462 120.300 -0.176 0.000 2.342 105 Y HA 0.442 4.993 4.550 0.002 0.000 0.338 105 Y C -0.126 175.593 175.900 -0.302 0.000 0.965 105 Y CA -1.141 56.839 58.100 -0.199 0.000 1.159 105 Y CB 2.014 40.386 38.460 -0.148 0.000 1.157 105 Y HN -0.060 nan 8.280 nan 0.000 0.486 106 V N 5.285 125.045 119.914 -0.257 0.000 2.581 106 V HA 0.658 4.778 4.120 0.001 0.000 0.303 106 V C -0.774 175.181 176.094 -0.232 0.000 1.041 106 V CA -0.905 61.155 62.300 -0.400 0.000 0.907 106 V CB 1.464 32.852 31.823 -0.725 0.000 0.994 106 V HN 0.687 nan 8.190 nan 0.000 0.442 107 I N 5.071 125.549 120.570 -0.153 0.000 2.355 107 I HA 0.460 4.631 4.170 0.001 0.000 0.288 107 I C 0.017 176.110 176.117 -0.039 0.000 0.999 107 I CA -0.420 60.830 61.300 -0.083 0.000 1.163 107 I CB 1.498 39.472 38.000 -0.044 0.000 1.316 107 I HN 0.578 nan 8.210 nan 0.000 0.454 108 E N 4.328 124.495 120.200 -0.055 0.000 2.290 108 E HA 0.259 4.609 4.350 0.001 0.000 0.277 108 E C -0.010 176.644 176.600 0.091 0.000 1.035 108 E CA 0.174 56.586 56.400 0.019 0.000 0.873 108 E CB 1.299 31.006 29.700 0.011 0.000 1.029 108 E HN 0.617 nan 8.360 nan 0.000 0.419 109 S N 0.681 116.460 115.700 0.133 0.000 2.820 109 S HA -0.042 4.428 4.470 0.001 0.000 0.265 109 S C 1.499 176.182 174.600 0.139 0.000 1.043 109 S CA 0.229 58.500 58.200 0.118 0.000 1.245 109 S CB 0.424 63.675 63.200 0.084 0.000 1.187 109 S HN 0.595 nan 8.310 nan 0.000 0.673 110 T N 0.597 115.272 114.554 0.202 0.000 2.674 110 T HA 0.208 4.558 4.350 0.001 0.000 0.265 110 T C 1.822 176.623 174.700 0.168 0.000 1.039 110 T CA 1.664 63.895 62.100 0.220 0.000 1.150 110 T CB -0.815 68.266 68.868 0.356 0.000 0.864 110 T HN 1.065 nan 8.240 nan 0.000 0.427 111 G N 0.343 109.250 108.800 0.180 0.000 2.143 111 G HA2 -0.037 3.923 3.960 0.001 0.000 0.175 111 G HA3 -0.037 3.923 3.960 0.001 0.000 0.175 111 G C 0.219 175.144 174.900 0.041 0.000 1.004 111 G CA 0.018 45.178 45.100 0.100 0.000 0.671 111 G HN 0.511 nan 8.290 nan 0.000 0.512 112 L N -0.500 120.747 121.223 0.040 0.000 3.184 112 L HA 0.597 4.937 4.340 0.001 0.000 0.283 112 L C 0.104 176.429 176.870 -0.910 0.000 1.218 112 L CA -0.070 54.555 54.840 -0.359 0.000 1.028 112 L CB 0.127 41.925 42.059 -0.435 0.000 1.400 112 L HN 0.211 nan 8.230 nan 0.000 0.591 113 F N -2.335 117.672 119.950 0.096 0.000 2.470 113 F HA 0.210 4.737 4.527 0.000 0.000 0.383 113 F C 1.527 177.386 175.800 0.098 0.000 1.510 113 F CA -0.111 57.956 58.000 0.111 0.000 1.085 113 F CB 0.001 39.103 39.000 0.171 0.000 1.466 113 F HN -0.299 nan 8.300 nan 0.000 0.517 114 T N 0.355 114.995 114.554 0.144 0.000 2.708 114 T HA -0.072 4.278 4.350 0.001 0.000 0.266 114 T C 1.088 175.849 174.700 0.102 0.000 1.037 114 T CA 1.229 63.394 62.100 0.107 0.000 1.146 114 T CB -0.053 68.847 68.868 0.054 0.000 0.865 114 T HN 0.127 nan 8.240 nan 0.000 0.435 115 V N 2.331 122.297 119.914 0.087 0.000 2.599 115 V HA 0.152 4.273 4.120 0.001 0.000 0.300 115 V C 1.478 177.641 176.094 0.116 0.000 1.034 115 V CA -0.403 61.946 62.300 0.082 0.000 1.115 115 V CB 0.526 32.385 31.823 0.060 0.000 0.934 115 V HN 0.291 nan 8.190 nan 0.000 0.485 116 K N 3.301 123.760 120.400 0.098 0.000 2.103 116 K HA -0.185 4.135 4.320 0.001 0.000 0.207 116 K C 2.102 178.776 176.600 0.124 0.000 1.048 116 K CA 1.975 58.328 56.287 0.109 0.000 0.930 116 K CB -0.122 32.431 32.500 0.087 0.000 0.716 116 K HN 0.979 nan 8.250 nan 0.000 0.444 117 S N 0.642 116.407 115.700 0.109 0.000 2.345 117 S HA -0.100 4.370 4.470 0.001 0.000 0.220 117 S C 2.279 176.964 174.600 0.142 0.000 1.031 117 S CA 0.861 59.126 58.200 0.107 0.000 0.996 117 S CB -0.640 62.610 63.200 0.082 0.000 0.882 117 S HN 0.417 nan 8.310 nan 0.000 0.445 118 A N 2.733 125.656 122.820 0.171 0.000 1.884 118 A HA 0.030 4.351 4.320 0.001 0.000 0.219 118 A C 2.536 180.317 177.584 0.329 0.000 1.197 118 A CA 2.386 54.586 52.037 0.272 0.000 0.637 118 A CB -1.641 17.542 19.000 0.305 0.000 0.827 118 A HN 0.980 nan 8.150 nan 0.000 0.450 119 A N -1.138 121.877 122.820 0.326 0.000 2.125 119 A HA -0.103 4.218 4.320 0.001 0.000 0.219 119 A C 1.846 179.616 177.584 0.311 0.000 1.156 119 A CA 1.571 53.815 52.037 0.345 0.000 0.671 119 A CB -0.470 18.687 19.000 0.262 0.000 0.794 119 A HN 0.686 nan 8.150 nan 0.000 0.459 120 E N -0.648 119.679 120.200 0.211 0.000 2.358 120 E HA -0.027 4.324 4.350 0.001 0.000 0.195 120 E C 1.956 178.642 176.600 0.142 0.000 1.010 120 E CA 0.418 56.917 56.400 0.164 0.000 0.856 120 E CB -0.226 29.547 29.700 0.121 0.000 0.795 120 E HN 0.610 nan 8.360 nan 0.000 0.504 121 G N 0.183 109.050 108.800 0.112 0.000 2.462 121 G HA2 -0.265 3.696 3.960 0.001 0.000 0.220 121 G HA3 -0.265 3.696 3.960 0.001 0.000 0.220 121 G C 1.210 176.120 174.900 0.016 0.000 1.121 121 G CA 0.620 45.734 45.100 0.022 0.000 0.758 121 G HN 0.366 nan 8.290 nan 0.000 0.559 122 H N 0.242 119.375 119.070 0.105 0.000 2.352 122 H HA -0.004 4.552 4.556 0.001 0.000 0.299 122 H C 2.693 178.146 175.328 0.208 0.000 1.097 122 H CA 1.175 57.367 56.048 0.240 0.000 1.311 122 H CB -0.082 29.791 29.762 0.185 0.000 1.377 122 H HN 0.303 nan 8.280 nan 0.000 0.504 123 L N 0.206 121.564 121.223 0.225 0.000 2.017 123 L HA -0.168 4.172 4.340 0.001 0.000 0.208 123 L C 2.628 179.557 176.870 0.098 0.000 1.073 123 L CA 1.253 56.164 54.840 0.119 0.000 0.745 123 L CB -0.328 41.773 42.059 0.069 0.000 0.894 123 L HN 0.099 nan 8.230 nan 0.000 0.432 124 R N 0.570 121.118 120.500 0.080 0.000 2.357 124 R HA -0.065 4.275 4.340 0.001 0.000 0.202 124 R C 1.632 177.960 176.300 0.046 0.000 1.047 124 R CA 0.807 56.935 56.100 0.046 0.000 1.034 124 R CB -0.153 30.164 30.300 0.028 0.000 0.875 124 R HN 0.319 nan 8.270 nan 0.000 0.473 125 G N -1.355 107.504 108.800 0.098 0.000 3.189 125 G HA2 0.224 4.185 3.960 0.001 0.000 0.225 125 G HA3 0.224 4.185 3.960 0.001 0.000 0.225 125 G C 0.827 175.827 174.900 0.166 0.000 1.159 125 G CA 0.168 45.323 45.100 0.092 0.000 0.763 125 G HN 0.456 nan 8.290 nan 0.000 0.549 126 G N -0.922 107.962 108.800 0.140 0.000 2.175 126 G HA2 0.060 4.021 3.960 0.001 0.000 0.244 126 G HA3 0.060 4.021 3.960 0.001 0.000 0.244 126 G C 0.823 175.799 174.900 0.127 0.000 0.982 126 G CA 0.459 45.628 45.100 0.116 0.000 0.641 126 G HN 1.312 nan 8.290 nan 0.000 0.527 127 A N -0.450 122.487 122.820 0.195 0.000 2.364 127 A HA 0.738 5.058 4.320 0.001 0.000 0.258 127 A C 1.378 178.937 177.584 -0.042 0.000 1.131 127 A CA 1.684 53.729 52.037 0.014 0.000 0.800 127 A CB 0.266 19.221 19.000 -0.076 0.000 1.086 127 A HN 0.941 nan 8.150 nan 0.000 0.508 128 R N -2.074 118.341 120.500 -0.141 0.000 2.650 128 R HA 0.166 4.507 4.340 0.001 0.000 0.212 128 R C -0.641 175.573 176.300 -0.144 0.000 0.904 128 R CA 0.159 56.169 56.100 -0.151 0.000 1.021 128 R CB 0.434 30.604 30.300 -0.218 0.000 1.519 128 R HN 0.578 nan 8.270 nan 0.000 0.639 129 K N 1.055 121.328 120.400 -0.213 0.000 2.501 129 K HA 0.385 4.706 4.320 0.001 0.000 0.252 129 K C -1.569 175.001 176.600 -0.051 0.000 0.934 129 K CA -0.691 55.547 56.287 -0.082 0.000 0.797 129 K CB 2.879 35.319 32.500 -0.100 0.000 1.270 129 K HN -0.119 nan 8.250 nan 0.000 0.431 130 V N 2.246 122.164 119.914 0.006 0.000 2.540 130 V HA 0.410 4.530 4.120 0.001 0.000 0.302 130 V C -0.631 175.460 176.094 -0.005 0.000 1.035 130 V CA -0.911 61.359 62.300 -0.049 0.000 0.873 130 V CB 2.176 33.964 31.823 -0.060 0.000 0.992 130 V HN 0.445 nan 8.190 nan 0.000 0.428 131 V N 6.285 126.179 119.914 -0.034 0.000 2.350 131 V HA 0.443 4.563 4.120 0.001 0.000 0.285 131 V C -0.005 176.089 176.094 0.001 0.000 1.014 131 V CA -0.399 61.897 62.300 -0.008 0.000 0.831 131 V CB 1.564 33.364 31.823 -0.037 0.000 1.000 131 V HN 0.671 nan 8.190 nan 0.000 0.433 132 I N 4.399 124.995 120.570 0.042 0.000 2.436 132 I HA 0.105 4.276 4.170 0.001 0.000 0.289 132 I C 1.287 177.466 176.117 0.103 0.000 1.083 132 I CA 0.253 61.596 61.300 0.072 0.000 1.372 132 I CB 1.382 39.438 38.000 0.093 0.000 1.408 132 I HN 0.724 nan 8.210 nan 0.000 0.516 133 S N 5.412 121.185 115.700 0.121 0.000 2.871 133 S HA 0.540 5.011 4.470 0.001 0.000 0.254 133 S C 0.151 174.892 174.600 0.236 0.000 1.088 133 S CA -0.205 58.122 58.200 0.211 0.000 1.166 133 S CB -0.271 63.053 63.200 0.207 0.000 0.826 133 S HN 0.752 nan 8.310 nan 0.000 0.471 134 A N 0.956 123.876 122.820 0.167 0.000 2.566 134 A HA 0.746 5.066 4.320 0.001 0.000 0.290 134 A C -3.347 174.289 177.584 0.086 0.000 1.071 134 A CA -1.617 50.476 52.037 0.093 0.000 0.658 134 A CB 0.149 19.181 19.000 0.053 0.000 1.285 134 A HN 0.291 nan 8.150 nan 0.000 0.427 135 P HA 0.418 nan 4.420 nan 0.000 0.267 135 P C -0.359 176.968 177.300 0.045 0.000 1.209 135 P CA 0.453 63.579 63.100 0.043 0.000 0.763 135 P CB 0.873 32.583 31.700 0.017 0.000 0.816 136 A N 3.044 125.892 122.820 0.047 0.000 2.306 136 A HA 0.682 5.003 4.320 0.001 0.000 0.330 136 A C 0.205 177.811 177.584 0.036 0.000 1.146 136 A CA -0.269 51.799 52.037 0.052 0.000 0.827 136 A CB 0.690 19.729 19.000 0.064 0.000 1.178 136 A HN 0.540 nan 8.150 nan 0.000 0.490 137 S N -0.009 115.716 115.700 0.041 0.000 2.638 137 S HA 0.695 5.165 4.470 0.001 0.000 0.302 137 S C 0.434 175.056 174.600 0.037 0.000 1.096 137 S CA 0.204 58.422 58.200 0.030 0.000 0.953 137 S CB 1.291 64.505 63.200 0.024 0.000 1.107 137 S HN 2.655 nan 8.310 nan 0.000 0.503 138 G N 0.086 108.903 108.800 0.028 0.000 2.248 138 G HA2 0.301 4.261 3.960 0.001 0.000 0.263 138 G HA3 0.301 4.261 3.960 0.001 0.000 0.263 138 G C 1.132 176.052 174.900 0.034 0.000 1.082 138 G CA 0.381 45.500 45.100 0.032 0.000 0.863 138 G HN 2.457 nan 8.290 nan 0.000 0.495 139 G N -1.929 106.885 108.800 0.023 0.000 2.225 139 G HA2 0.235 4.195 3.960 0.001 0.000 0.264 139 G HA3 0.235 4.195 3.960 0.001 0.000 0.264 139 G C 0.679 175.596 174.900 0.029 0.000 1.060 139 G CA 1.020 46.132 45.100 0.020 0.000 0.833 139 G HN 2.329 nan 8.290 nan 0.000 0.498 140 A N -0.579 122.258 122.820 0.030 0.000 2.316 140 A HA 0.779 5.099 4.320 0.001 0.000 0.284 140 A C 0.571 178.150 177.584 -0.008 0.000 1.115 140 A CA 0.114 52.173 52.037 0.037 0.000 0.812 140 A CB 0.715 19.749 19.000 0.056 0.000 1.064 140 A HN 0.795 nan 8.150 nan 0.000 0.489 141 K N 0.859 121.247 120.400 -0.020 0.000 2.350 141 K HA 0.339 4.659 4.320 0.001 0.000 0.279 141 K C -0.463 175.994 176.600 -0.238 0.000 1.027 141 K CA 0.554 56.742 56.287 -0.165 0.000 0.969 141 K CB 0.322 32.715 32.500 -0.179 0.000 0.954 141 K HN 0.578 nan 8.250 nan 0.000 0.474 142 T N 5.037 119.383 114.554 -0.347 0.000 2.771 142 T HA 0.499 4.849 4.350 0.001 0.000 0.281 142 T C -0.920 173.525 174.700 -0.425 0.000 0.982 142 T CA -0.296 61.655 62.100 -0.248 0.000 0.978 142 T CB 0.055 68.846 68.868 -0.128 0.000 0.930 142 T HN 0.304 nan 8.240 nan 0.000 0.447 143 F N 1.601 121.555 119.950 0.007 0.000 2.546 143 F HA 0.676 5.204 4.527 0.000 0.000 0.320 143 F C -0.247 175.537 175.800 -0.026 0.000 1.076 143 F CA -1.092 56.906 58.000 -0.004 0.000 0.928 143 F CB 1.927 40.917 39.000 -0.015 0.000 1.189 143 F HN 0.165 nan 8.300 nan 0.000 0.465 144 V N 4.342 124.363 119.914 0.179 0.000 2.488 144 V HA 0.253 4.374 4.120 0.001 0.000 0.293 144 V C -0.241 175.858 176.094 0.008 0.000 1.027 144 V CA -0.906 61.425 62.300 0.052 0.000 0.862 144 V CB 1.600 33.432 31.823 0.016 0.000 1.008 144 V HN 0.619 nan 8.190 nan 0.000 0.428 145 M N 3.623 123.158 119.600 -0.108 0.000 2.390 145 M HA 0.207 4.687 4.480 0.001 0.000 0.353 145 M C 1.317 177.453 176.300 -0.274 0.000 1.623 145 M CA 1.377 56.492 55.300 -0.308 0.000 1.065 145 M CB -0.434 31.932 32.600 -0.391 0.000 2.025 145 M HN 1.095 nan 8.290 nan 0.000 0.461 146 G N 3.062 111.716 108.800 -0.242 0.000 2.131 146 G HA2 -0.142 3.818 3.960 0.001 0.000 0.223 146 G HA3 -0.142 3.818 3.960 0.001 0.000 0.223 146 G C 0.297 175.114 174.900 -0.138 0.000 0.990 146 G CA 0.089 45.133 45.100 -0.092 0.000 0.671 146 G HN 0.569 nan 8.290 nan 0.000 0.521 147 V N -0.459 119.399 119.914 -0.094 0.000 3.245 147 V HA 0.271 4.391 4.120 0.001 0.000 0.246 147 V C 1.129 177.173 176.094 -0.084 0.000 1.487 147 V CA 1.263 63.369 62.300 -0.323 0.000 1.154 147 V CB 0.664 32.344 31.823 -0.237 0.000 0.971 147 V HN 0.834 nan 8.190 nan 0.000 0.443 148 N N 0.023 118.775 118.700 0.087 0.000 2.170 148 N HA -0.070 4.670 4.740 0.001 0.000 0.230 148 N C 0.988 176.631 175.510 0.222 0.000 1.402 148 N CA 0.272 53.389 53.050 0.112 0.000 0.830 148 N CB -0.776 37.773 38.487 0.102 0.000 1.259 148 N HN 0.610 nan 8.380 nan 0.000 0.532 149 H N -0.547 118.550 119.070 0.046 0.000 2.561 149 H HA 0.188 4.744 4.556 0.001 0.000 0.278 149 H C 0.220 175.524 175.328 -0.040 0.000 1.014 149 H CA 0.372 56.367 56.048 -0.088 0.000 1.211 149 H CB -0.122 29.370 29.762 -0.450 0.000 1.365 149 H HN 0.109 nan 8.280 nan 0.000 0.594 150 N N 0.872 119.361 118.700 -0.352 0.000 2.398 150 N HA -0.058 4.683 4.740 0.001 0.000 0.188 150 N C 0.672 176.227 175.510 0.075 0.000 1.122 150 N CA 0.029 52.986 53.050 -0.156 0.000 0.866 150 N CB 0.058 38.398 38.487 -0.245 0.000 0.970 150 N HN 0.352 nan 8.380 nan 0.000 0.462 151 N N 0.026 118.856 118.700 0.216 0.000 2.494 151 N HA -0.119 4.622 4.740 0.001 0.000 0.182 151 N C 0.138 175.876 175.510 0.380 0.000 1.076 151 N CA 0.101 53.309 53.050 0.265 0.000 0.908 151 N CB -0.285 38.364 38.487 0.270 0.000 0.967 151 N HN 0.295 nan 8.380 nan 0.000 0.449 152 Y N 2.247 122.715 120.300 0.280 0.000 2.620 152 Y HA 0.089 4.639 4.550 0.000 0.000 0.330 152 Y C 0.046 175.997 175.900 0.086 0.000 1.186 152 Y CA -0.548 57.650 58.100 0.165 0.000 1.467 152 Y CB 0.034 38.368 38.460 -0.209 0.000 1.262 152 Y HN -0.099 nan 8.280 nan 0.000 0.550 153 N N 8.362 126.812 118.700 -0.416 0.000 2.569 153 N HA 0.352 5.092 4.740 0.001 0.000 0.254 153 N C -2.414 172.676 175.510 -0.700 0.000 1.004 153 N CA -2.595 50.167 53.050 -0.479 0.000 0.904 153 N CB 1.792 40.183 38.487 -0.159 0.000 1.165 153 N HN 0.280 nan 8.380 nan 0.000 0.513 154 P HA -0.128 nan 4.420 nan 0.000 0.217 154 P C 0.818 178.001 177.300 -0.194 0.000 1.148 154 P CA 1.335 64.141 63.100 -0.490 0.000 0.834 154 P CB 0.374 31.914 31.700 -0.268 0.000 0.783 155 R N -1.736 118.666 120.500 -0.163 0.000 2.246 155 R HA 0.016 4.356 4.340 0.001 0.000 0.199 155 R C 1.745 178.040 176.300 -0.008 0.000 0.984 155 R CA 0.644 56.735 56.100 -0.015 0.000 1.015 155 R CB 0.094 30.385 30.300 -0.014 0.000 0.930 155 R HN 0.063 nan 8.270 nan 0.000 0.475 156 E N -0.060 120.034 120.200 -0.178 0.000 2.228 156 E HA 0.046 4.397 4.350 0.001 0.000 0.197 156 E C -0.267 176.157 176.600 -0.293 0.000 0.909 156 E CA 0.639 56.967 56.400 -0.120 0.000 0.911 156 E CB 0.530 30.199 29.700 -0.052 0.000 0.887 156 E HN 0.072 nan 8.360 nan 0.000 0.481 157 Q N 0.709 120.334 119.800 -0.292 0.000 2.274 157 Q HA 0.257 4.598 4.340 0.001 0.000 0.256 157 Q C 0.061 175.856 176.000 -0.341 0.000 0.927 157 Q CA 0.000 55.743 55.803 -0.101 0.000 0.939 157 Q CB 1.242 30.198 28.738 0.362 0.000 1.201 157 Q HN 0.366 nan 8.270 nan 0.000 0.426 158 H N 0.197 119.380 119.070 0.188 0.000 2.916 158 H HA 0.205 4.762 4.556 0.002 0.000 0.229 158 H C -0.122 175.270 175.328 0.107 0.000 0.917 158 H CA 0.233 56.362 56.048 0.135 0.000 1.048 158 H CB 1.354 31.169 29.762 0.089 0.000 1.417 158 H HN 0.235 nan 8.280 nan 0.000 0.445 159 V N 4.429 124.471 119.914 0.212 0.000 2.313 159 V HA 0.276 4.396 4.120 0.001 0.000 0.278 159 V C 0.317 176.492 176.094 0.135 0.000 1.017 159 V CA -0.609 61.779 62.300 0.148 0.000 0.823 159 V CB 1.351 33.257 31.823 0.139 0.000 1.010 159 V HN 0.146 nan 8.190 nan 0.000 0.443 160 V N 2.296 122.290 119.914 0.133 0.000 3.103 160 V HA 0.938 5.058 4.120 0.001 0.000 0.318 160 V C -0.149 176.021 176.094 0.126 0.000 1.114 160 V CA -0.663 61.736 62.300 0.165 0.000 1.020 160 V CB 2.208 34.215 31.823 0.307 0.000 1.085 160 V HN 0.716 nan 8.190 nan 0.000 0.446 161 S N 0.835 116.611 115.700 0.127 0.000 2.532 161 S HA 0.431 4.901 4.470 0.001 0.000 0.299 161 S C -0.028 174.647 174.600 0.126 0.000 1.105 161 S CA -0.531 57.733 58.200 0.106 0.000 1.018 161 S CB 1.319 64.564 63.200 0.075 0.000 1.021 161 S HN 0.946 nan 8.310 nan 0.000 0.483 162 N N 3.388 122.159 118.700 0.117 0.000 2.375 162 N HA 0.416 5.156 4.740 0.001 0.000 0.220 162 N C 0.672 176.282 175.510 0.167 0.000 1.170 162 N CA 0.810 53.911 53.050 0.086 0.000 0.833 162 N CB -0.498 37.954 38.487 -0.058 0.000 1.069 162 N HN 1.069 nan 8.380 nan 0.000 0.479 163 A N -0.893 122.025 122.820 0.164 0.000 6.226 163 A HA -0.175 4.145 4.320 0.001 0.000 0.254 163 A C 0.457 178.177 177.584 0.226 0.000 2.160 163 A CA 0.678 52.810 52.037 0.160 0.000 0.705 163 A CB -2.030 17.045 19.000 0.126 0.000 1.036 163 A HN 0.797 nan 8.150 nan 0.000 0.366 164 S N -1.871 113.906 115.700 0.129 0.000 2.767 164 S HA 0.566 5.037 4.470 0.001 0.000 0.300 164 S C 1.444 176.038 174.600 -0.010 0.000 1.123 164 S CA 0.366 58.550 58.200 -0.027 0.000 0.992 164 S CB 0.930 64.100 63.200 -0.050 0.000 1.138 164 S HN 2.420 nan 8.310 nan 0.000 0.550 165 C N -0.505 118.687 119.300 -0.180 0.000 2.476 165 C HA 0.082 4.542 4.460 0.001 0.000 0.278 165 C C 2.574 177.558 174.990 -0.010 0.000 1.274 165 C CA 1.146 60.173 59.018 0.015 0.000 1.713 165 C CB -2.158 25.628 27.740 0.076 0.000 2.039 165 C HN 0.876 nan 8.230 nan 0.000 0.484 166 T N 1.525 116.057 114.554 -0.038 0.000 2.788 166 T HA -0.133 4.217 4.350 0.001 0.000 0.268 166 T C 1.828 176.413 174.700 -0.191 0.000 1.044 166 T CA 2.388 64.352 62.100 -0.227 0.000 1.139 166 T CB -0.736 68.110 68.868 -0.036 0.000 0.867 166 T HN 0.698 nan 8.240 nan 0.000 0.454 167 T N 2.311 116.818 114.554 -0.077 0.000 2.788 167 T HA -0.079 4.271 4.350 0.001 0.000 0.268 167 T C 1.953 176.629 174.700 -0.041 0.000 1.044 167 T CA 0.797 62.869 62.100 -0.046 0.000 1.139 167 T CB -0.319 68.548 68.868 -0.003 0.000 0.867 167 T HN 0.418 nan 8.240 nan 0.000 0.454 168 N N 0.284 118.982 118.700 -0.005 0.000 2.381 168 N HA -0.077 4.663 4.740 0.001 0.000 0.182 168 N C 2.057 177.519 175.510 -0.080 0.000 1.025 168 N CA 0.688 53.737 53.050 -0.002 0.000 0.888 168 N CB -0.206 38.340 38.487 0.098 0.000 0.965 168 N HN 0.391 nan 8.380 nan 0.000 0.438 169 C N 0.204 119.381 119.300 -0.206 0.000 2.522 169 C HA 0.096 4.557 4.460 0.001 0.000 0.280 169 C C 2.628 177.517 174.990 -0.168 0.000 1.303 169 C CA 0.014 58.869 59.018 -0.272 0.000 1.709 169 C CB -1.017 26.308 27.740 -0.691 0.000 2.071 169 C HN 0.324 nan 8.230 nan 0.000 0.492 170 L N 2.161 123.288 121.223 -0.160 0.000 2.027 170 L HA 0.165 4.505 4.340 0.001 0.000 0.206 170 L C 2.655 179.486 176.870 -0.066 0.000 1.074 170 L CA 2.488 57.267 54.840 -0.101 0.000 0.745 170 L CB -1.138 40.869 42.059 -0.088 0.000 0.898 170 L HN 0.374 nan 8.230 nan 0.000 0.433 171 A N 0.274 123.062 122.820 -0.053 0.000 1.859 171 A HA -0.176 4.145 4.320 0.001 0.000 0.217 171 A C 0.172 177.757 177.584 0.002 0.000 1.198 171 A CA 2.318 54.342 52.037 -0.022 0.000 0.629 171 A CB -2.213 16.775 19.000 -0.021 0.000 0.830 171 A HN 0.432 nan 8.150 nan 0.000 0.446 172 P HA -0.153 nan 4.420 nan 0.000 0.215 172 P C 1.490 178.808 177.300 0.030 0.000 1.157 172 P CA 0.872 63.977 63.100 0.009 0.000 0.874 172 P CB -0.130 31.552 31.700 -0.031 0.000 0.790 173 L N -0.726 120.483 121.223 -0.025 0.000 1.997 173 L HA -0.188 4.152 4.340 0.001 0.000 0.216 173 L C 2.413 179.231 176.870 -0.085 0.000 1.074 173 L CA 1.910 56.711 54.840 -0.067 0.000 0.763 173 L CB -1.578 40.432 42.059 -0.081 0.000 0.890 173 L HN -0.132 nan 8.230 nan 0.000 0.434 174 V N -1.627 118.246 119.914 -0.069 0.000 2.626 174 V HA -0.280 3.840 4.120 0.001 0.000 0.252 174 V C 2.419 178.505 176.094 -0.014 0.000 1.067 174 V CA 1.596 63.844 62.300 -0.086 0.000 1.081 174 V CB -0.807 30.978 31.823 -0.063 0.000 0.686 174 V HN 0.587 nan 8.190 nan 0.000 0.468 175 H N 0.423 119.470 119.070 -0.039 0.000 2.389 175 H HA -0.117 4.439 4.556 0.001 0.000 0.299 175 H C 2.145 177.501 175.328 0.047 0.000 1.081 175 H CA 2.063 58.117 56.048 0.009 0.000 1.345 175 H CB 0.051 29.831 29.762 0.030 0.000 1.393 175 H HN 0.293 nan 8.280 nan 0.000 0.520 176 V N -0.575 119.369 119.914 0.050 0.000 2.788 176 V HA -0.035 4.086 4.120 0.001 0.000 0.251 176 V C 2.050 178.175 176.094 0.052 0.000 1.068 176 V CA 1.196 63.533 62.300 0.063 0.000 1.090 176 V CB -0.511 31.372 31.823 0.100 0.000 0.710 176 V HN 0.443 nan 8.190 nan 0.000 0.467 177 L N -0.238 120.985 121.223 0.001 0.000 2.141 177 L HA -0.068 4.273 4.340 0.001 0.000 0.209 177 L C 2.615 179.517 176.870 0.053 0.000 1.094 177 L CA 1.446 56.320 54.840 0.057 0.000 0.763 177 L CB -0.330 41.594 42.059 -0.226 0.000 0.908 177 L HN 0.294 nan 8.230 nan 0.000 0.437 178 V N -0.434 119.447 119.914 -0.055 0.000 2.535 178 V HA -0.198 3.923 4.120 0.001 0.000 0.246 178 V C 2.392 178.408 176.094 -0.129 0.000 1.045 178 V CA 1.427 63.680 62.300 -0.078 0.000 1.058 178 V CB -0.142 31.626 31.823 -0.091 0.000 0.689 178 V HN 0.370 nan 8.190 nan 0.000 0.461 179 K N -0.345 119.943 120.400 -0.187 0.000 2.211 179 K HA -0.024 4.296 4.320 0.001 0.000 0.201 179 K C 1.582 178.061 176.600 -0.202 0.000 1.052 179 K CA 0.594 56.748 56.287 -0.222 0.000 0.973 179 K CB 0.214 32.521 32.500 -0.322 0.000 0.766 179 K HN 0.311 nan 8.250 nan 0.000 0.466 180 E N 0.129 120.217 120.200 -0.187 0.000 2.445 180 E HA 0.030 4.380 4.350 0.001 0.000 0.189 180 E C 0.383 176.658 176.600 -0.540 0.000 1.069 180 E CA 0.453 56.668 56.400 -0.309 0.000 0.871 180 E CB 0.454 30.011 29.700 -0.238 0.000 0.991 180 E HN 0.528 nan 8.360 nan 0.000 0.481 181 G N 1.302 109.889 108.800 -0.355 0.000 2.272 181 G HA2 -0.294 3.667 3.960 0.001 0.000 0.280 181 G HA3 -0.294 3.667 3.960 0.001 0.000 0.280 181 G C 0.386 175.110 174.900 -0.293 0.000 1.067 181 G CA 0.376 45.304 45.100 -0.288 0.000 0.902 181 G HN 0.266 nan 8.290 nan 0.000 0.500 182 F N 0.522 120.465 119.950 -0.012 0.000 2.317 182 F HA 0.446 4.974 4.527 0.001 0.000 0.290 182 F C 1.977 177.825 175.800 0.079 0.000 1.075 182 F CA 1.179 59.203 58.000 0.040 0.000 1.380 182 F CB -0.276 38.748 39.000 0.041 0.000 1.093 182 F HN 1.059 nan 8.300 nan 0.000 0.524 183 G N 1.396 110.329 108.800 0.222 0.000 2.733 183 G HA2 -0.137 3.823 3.960 0.001 0.000 0.686 183 G HA3 -0.137 3.823 3.960 0.001 0.000 0.686 183 G C -0.878 174.135 174.900 0.187 0.000 1.373 183 G CA -0.588 44.599 45.100 0.144 0.000 0.838 183 G HN 0.182 nan 8.290 nan 0.000 0.588 184 I N 1.803 122.445 120.570 0.120 0.000 2.521 184 I HA 0.255 4.426 4.170 0.001 0.000 0.277 184 I C 1.392 177.588 176.117 0.131 0.000 1.054 184 I CA -0.073 61.323 61.300 0.159 0.000 1.117 184 I CB 0.930 38.953 38.000 0.038 0.000 1.217 184 I HN 0.810 nan 8.210 nan 0.000 0.469 185 S N 2.838 118.631 115.700 0.155 0.000 2.428 185 S HA -0.004 4.466 4.470 0.001 0.000 0.230 185 S C 0.848 175.506 174.600 0.098 0.000 1.014 185 S CA 0.694 58.959 58.200 0.108 0.000 0.957 185 S CB 0.150 63.412 63.200 0.102 0.000 0.784 185 S HN 0.722 nan 8.310 nan 0.000 0.499 186 T N -1.085 113.546 114.554 0.128 0.000 2.907 186 T HA 0.555 4.906 4.350 0.001 0.000 0.344 186 T C -1.270 173.515 174.700 0.141 0.000 1.675 186 T CA -0.083 62.082 62.100 0.108 0.000 1.076 186 T CB 1.254 70.176 68.868 0.090 0.000 1.483 186 T HN 0.744 nan 8.240 nan 0.000 0.487 187 G N 2.118 110.983 108.800 0.108 0.000 2.732 187 G HA2 0.650 4.611 3.960 0.001 0.000 0.296 187 G HA3 0.650 4.611 3.960 0.001 0.000 0.296 187 G C -2.199 172.743 174.900 0.071 0.000 1.448 187 G CA -0.578 44.592 45.100 0.116 0.000 0.911 187 G HN 0.767 nan 8.290 nan 0.000 0.528 188 L N 1.342 122.604 121.223 0.064 0.000 2.385 188 L HA 0.757 5.098 4.340 0.001 0.000 0.273 188 L C -0.263 176.626 176.870 0.032 0.000 0.990 188 L CA -0.970 53.894 54.840 0.040 0.000 0.821 188 L CB 2.284 44.368 42.059 0.042 0.000 1.279 188 L HN 0.787 nan 8.230 nan 0.000 0.412 189 M N 1.113 120.724 119.600 0.019 0.000 2.457 189 M HA 0.696 5.176 4.480 0.001 0.000 0.300 189 M C -0.995 175.313 176.300 0.013 0.000 1.141 189 M CA -0.119 55.191 55.300 0.017 0.000 0.901 189 M CB 2.218 34.823 32.600 0.007 0.000 1.687 189 M HN 0.220 nan 8.290 nan 0.000 0.449 190 T N 1.428 116.002 114.554 0.033 0.000 2.823 190 T HA 0.644 4.995 4.350 0.001 0.000 0.279 190 T C -0.889 173.853 174.700 0.069 0.000 0.998 190 T CA -0.546 61.585 62.100 0.052 0.000 0.994 190 T CB 1.556 70.511 68.868 0.145 0.000 0.960 190 T HN 0.802 nan 8.240 nan 0.000 0.448 191 T N 2.562 117.164 114.554 0.079 0.000 2.786 191 T HA 0.473 4.824 4.350 0.001 0.000 0.283 191 T C -0.409 174.405 174.700 0.192 0.000 0.992 191 T CA -0.612 61.570 62.100 0.137 0.000 0.954 191 T CB 0.293 69.271 68.868 0.184 0.000 0.934 191 T HN 0.334 nan 8.240 nan 0.000 0.440 192 V N 7.467 127.484 119.914 0.171 0.000 2.427 192 V HA 0.315 4.435 4.120 0.001 0.000 0.268 192 V C 0.469 176.652 176.094 0.148 0.000 1.046 192 V CA -0.525 61.883 62.300 0.180 0.000 0.970 192 V CB 0.113 31.986 31.823 0.085 0.000 1.001 192 V HN 0.811 nan 8.190 nan 0.000 0.476 193 H N 2.871 121.992 119.070 0.086 0.000 2.524 193 H HA 0.429 4.986 4.556 0.001 0.000 0.353 193 H C -0.209 175.131 175.328 0.019 0.000 1.136 193 H CA -0.490 55.583 56.048 0.041 0.000 1.193 193 H CB 2.200 32.004 29.762 0.068 0.000 1.558 193 H HN 0.625 nan 8.280 nan 0.000 0.515 194 S N 3.159 118.623 115.700 -0.394 0.000 2.572 194 S HA 0.053 4.524 4.470 0.001 0.000 0.279 194 S C -0.395 174.214 174.600 0.015 0.000 1.341 194 S CA -0.466 57.584 58.200 -0.251 0.000 1.043 194 S CB -0.001 62.967 63.200 -0.388 0.000 0.887 194 S HN 0.445 nan 8.310 nan 0.000 0.516 195 Y N 0.735 121.089 120.300 0.091 0.000 2.385 195 Y HA 0.533 5.084 4.550 0.001 0.000 0.346 195 Y C 0.836 176.805 175.900 0.116 0.000 1.270 195 Y CA -0.763 57.409 58.100 0.119 0.000 1.472 195 Y CB -0.441 38.064 38.460 0.076 0.000 1.354 195 Y HN 0.636 nan 8.280 nan 0.000 0.611 196 T N -2.810 111.964 114.554 0.366 0.000 2.693 196 T HA 0.675 5.025 4.350 0.001 0.000 0.278 196 T C 0.900 175.716 174.700 0.193 0.000 0.994 196 T CA -0.607 61.637 62.100 0.240 0.000 1.033 196 T CB 1.055 70.026 68.868 0.171 0.000 1.342 196 T HN 0.912 nan 8.240 nan 0.000 0.538 197 A N 0.350 123.248 122.820 0.129 0.000 2.067 197 A HA 0.094 4.415 4.320 0.001 0.000 0.219 197 A C 2.124 179.750 177.584 0.070 0.000 1.158 197 A CA 1.834 53.927 52.037 0.094 0.000 0.661 197 A CB -1.461 17.582 19.000 0.071 0.000 0.801 197 A HN 1.038 nan 8.150 nan 0.000 0.452 198 T N -2.870 111.724 114.554 0.067 0.000 3.107 198 T HA 0.223 4.574 4.350 0.001 0.000 0.249 198 T C 0.864 175.590 174.700 0.043 0.000 1.096 198 T CA 0.050 62.178 62.100 0.047 0.000 1.012 198 T CB -0.005 68.886 68.868 0.038 0.000 0.977 198 T HN 0.456 nan 8.240 nan 0.000 0.527 199 Q N 1.046 120.878 119.800 0.053 0.000 2.414 199 Q HA 0.365 4.705 4.340 0.001 0.000 0.206 199 Q C -0.155 175.841 176.000 -0.006 0.000 1.058 199 Q CA -0.172 55.648 55.803 0.028 0.000 1.025 199 Q CB 0.612 29.370 28.738 0.034 0.000 1.196 199 Q HN 0.216 nan 8.270 nan 0.000 0.586 200 K N -0.011 120.370 120.400 -0.031 0.000 2.259 200 K HA 0.225 4.546 4.320 0.001 0.000 0.249 200 K C 0.560 177.110 176.600 -0.084 0.000 0.942 200 K CA -0.186 56.076 56.287 -0.042 0.000 0.816 200 K CB 1.724 34.209 32.500 -0.025 0.000 1.155 200 K HN 0.828 nan 8.250 nan 0.000 0.428 201 T N -2.431 112.076 114.554 -0.078 0.000 2.904 201 T HA -0.042 4.309 4.350 0.001 0.000 0.267 201 T C 1.153 175.810 174.700 -0.072 0.000 1.059 201 T CA 0.703 62.745 62.100 -0.097 0.000 1.137 201 T CB -0.273 68.554 68.868 -0.068 0.000 0.879 201 T HN 0.454 nan 8.240 nan 0.000 0.467 202 V N -1.364 118.520 119.914 -0.049 0.000 3.001 202 V HA 0.495 4.615 4.120 0.001 0.000 0.314 202 V C -1.175 174.899 176.094 -0.032 0.000 1.099 202 V CA -1.450 60.828 62.300 -0.037 0.000 0.989 202 V CB 1.771 33.577 31.823 -0.029 0.000 1.040 202 V HN 0.063 nan 8.190 nan 0.000 0.434 203 D N 2.932 123.315 120.400 -0.028 0.000 2.660 203 D HA 0.263 4.904 4.640 0.001 0.000 0.253 203 D C 0.469 176.750 176.300 -0.033 0.000 1.256 203 D CA 1.647 55.630 54.000 -0.028 0.000 0.914 203 D CB 0.748 41.530 40.800 -0.029 0.000 1.137 203 D HN 1.037 nan 8.370 nan 0.000 0.542 204 G N 0.780 109.562 108.800 -0.030 0.000 3.107 204 G HA2 0.493 4.453 3.960 0.001 0.000 0.232 204 G HA3 0.493 4.453 3.960 0.001 0.000 0.232 204 G C -0.713 174.163 174.900 -0.040 0.000 1.339 204 G CA -0.454 44.627 45.100 -0.031 0.000 1.033 204 G HN 0.293 nan 8.290 nan 0.000 0.567 205 V N 0.907 120.802 119.914 -0.032 0.000 2.333 205 V HA 0.551 4.671 4.120 0.001 0.000 0.274 205 V C 0.026 176.117 176.094 -0.005 0.000 1.028 205 V CA -0.296 61.982 62.300 -0.037 0.000 0.851 205 V CB 0.957 32.761 31.823 -0.032 0.000 1.000 205 V HN 0.555 nan 8.190 nan 0.000 0.456 206 S N 3.843 119.549 115.700 0.011 0.000 2.539 206 S HA 0.259 4.729 4.470 0.001 0.000 0.235 206 S C 0.374 175.069 174.600 0.159 0.000 1.326 206 S CA -0.309 57.934 58.200 0.072 0.000 1.183 206 S CB 1.489 64.740 63.200 0.085 0.000 1.073 206 S HN 0.517 nan 8.310 nan 0.000 0.480 207 V N 5.441 125.441 119.914 0.143 0.000 3.461 207 V HA 0.128 4.249 4.120 0.001 0.000 0.267 207 V C 1.605 177.877 176.094 0.296 0.000 1.186 207 V CA 1.289 63.730 62.300 0.235 0.000 1.154 207 V CB -0.243 31.661 31.823 0.135 0.000 0.802 207 V HN 0.658 nan 8.190 nan 0.000 0.474 208 K N -0.393 120.120 120.400 0.188 0.000 2.214 208 K HA 0.130 4.451 4.320 0.001 0.000 0.201 208 K C 0.382 177.029 176.600 0.079 0.000 1.049 208 K CA 0.386 56.733 56.287 0.099 0.000 0.978 208 K CB 0.215 32.745 32.500 0.049 0.000 0.842 208 K HN 0.298 nan 8.250 nan 0.000 0.474 209 D N -0.006 120.475 120.400 0.134 0.000 2.460 209 D HA 0.062 4.703 4.640 0.001 0.000 0.268 209 D C 0.380 176.826 176.300 0.242 0.000 1.153 209 D CA -0.537 53.532 54.000 0.116 0.000 0.929 209 D CB 0.114 40.951 40.800 0.062 0.000 1.015 209 D HN -0.064 nan 8.370 nan 0.000 0.502 210 W N 2.161 123.460 121.300 -0.002 0.000 2.321 210 W HA -0.080 4.581 4.660 0.000 0.000 0.306 210 W C 2.058 178.580 176.519 0.004 0.000 1.217 210 W CA 0.561 57.907 57.345 0.001 0.000 1.257 210 W CB -0.469 28.992 29.460 0.002 0.000 1.145 210 W HN 0.420 nan 8.180 nan 0.000 0.509 211 R N -0.829 119.821 120.500 0.250 0.000 2.115 211 R HA -0.067 4.274 4.340 0.001 0.000 0.230 211 R C 2.356 178.718 176.300 0.104 0.000 1.111 211 R CA 1.362 57.550 56.100 0.148 0.000 0.976 211 R CB -0.999 29.367 30.300 0.109 0.000 0.870 211 R HN 0.207 nan 8.270 nan 0.000 0.445 212 G N -0.808 108.052 108.800 0.099 0.000 2.744 212 G HA2 -0.092 3.868 3.960 0.001 0.000 0.211 212 G HA3 -0.092 3.868 3.960 0.001 0.000 0.211 212 G C 1.102 176.035 174.900 0.056 0.000 1.143 212 G CA 0.519 45.661 45.100 0.071 0.000 0.788 212 G HN 0.421 nan 8.290 nan 0.000 0.534 213 G N -0.082 108.751 108.800 0.056 0.000 3.088 213 G HA2 0.118 4.079 3.960 0.001 0.000 0.217 213 G HA3 0.118 4.079 3.960 0.001 0.000 0.217 213 G C 0.810 175.715 174.900 0.009 0.000 1.159 213 G CA -0.533 44.582 45.100 0.025 0.000 0.760 213 G HN 0.109 nan 8.290 nan 0.000 0.550 214 R N 0.934 121.447 120.500 0.022 0.000 2.594 214 R HA 0.363 4.704 4.340 0.001 0.000 0.272 214 R C 0.556 176.855 176.300 -0.001 0.000 1.074 214 R CA -0.308 55.799 56.100 0.012 0.000 1.105 214 R CB 0.379 30.698 30.300 0.032 0.000 1.008 214 R HN 0.113 nan 8.270 nan 0.000 0.472 215 A N 2.150 124.962 122.820 -0.014 0.000 2.572 215 A HA 0.097 4.418 4.320 0.001 0.000 0.256 215 A C 1.397 178.955 177.584 -0.044 0.000 1.041 215 A CA 0.852 52.869 52.037 -0.035 0.000 0.790 215 A CB -0.094 18.888 19.000 -0.030 0.000 0.947 215 A HN 0.854 nan 8.150 nan 0.000 0.518 216 A N 3.224 125.985 122.820 -0.099 0.000 1.929 216 A HA 0.223 4.543 4.320 0.001 0.000 0.216 216 A C 2.154 179.663 177.584 -0.124 0.000 1.176 216 A CA 1.773 53.733 52.037 -0.129 0.000 0.628 216 A CB -0.478 18.356 19.000 -0.276 0.000 0.816 216 A HN 1.769 nan 8.150 nan 0.000 0.444 217 A N -1.249 121.469 122.820 -0.171 0.000 2.238 217 A HA 0.447 4.767 4.320 0.001 0.000 0.208 217 A C 1.541 179.132 177.584 0.011 0.000 1.177 217 A CA 0.434 52.429 52.037 -0.069 0.000 0.804 217 A CB -0.262 18.680 19.000 -0.097 0.000 0.823 217 A HN 0.419 nan 8.150 nan 0.000 0.482 218 L N -0.813 120.412 121.223 0.003 0.000 2.858 218 L HA 0.262 4.602 4.340 0.001 0.000 0.251 218 L C -0.326 176.562 176.870 0.031 0.000 1.149 218 L CA -0.058 54.792 54.840 0.017 0.000 0.955 218 L CB 0.143 42.204 42.059 0.004 0.000 1.289 218 L HN 0.268 nan 8.230 nan 0.000 0.542 219 N N 0.125 118.851 118.700 0.044 0.000 2.262 219 N HA 0.488 5.228 4.740 0.001 0.000 0.295 219 N C -0.975 174.585 175.510 0.084 0.000 1.161 219 N CA -0.523 52.561 53.050 0.057 0.000 0.767 219 N CB 3.016 41.535 38.487 0.054 0.000 1.499 219 N HN -0.115 nan 8.380 nan 0.000 0.476 220 I N 1.894 122.515 120.570 0.084 0.000 2.315 220 I HA 0.355 4.526 4.170 0.001 0.000 0.291 220 I C -0.056 176.157 176.117 0.160 0.000 1.006 220 I CA -0.253 61.117 61.300 0.117 0.000 1.265 220 I CB 0.774 38.811 38.000 0.062 0.000 1.387 220 I HN 0.260 nan 8.210 nan 0.000 0.475 221 I N 8.597 129.286 120.570 0.198 0.000 2.437 221 I HA 0.301 4.471 4.170 0.001 0.000 0.279 221 I C -2.376 173.847 176.117 0.177 0.000 1.028 221 I CA -2.002 59.399 61.300 0.168 0.000 1.142 221 I CB 1.451 39.524 38.000 0.122 0.000 1.266 221 I HN 0.216 nan 8.210 nan 0.000 0.461 222 P HA 0.084 nan 4.420 nan 0.000 0.263 222 P C -0.335 176.925 177.300 -0.067 0.000 1.195 222 P CA 0.472 63.567 63.100 -0.008 0.000 0.762 222 P CB 0.913 32.641 31.700 0.046 0.000 0.799 223 S N 1.133 116.738 115.700 -0.159 0.000 2.806 223 S HA 0.762 5.232 4.470 0.001 0.000 0.306 223 S C -0.551 173.967 174.600 -0.136 0.000 1.167 223 S CA -0.431 57.707 58.200 -0.104 0.000 0.847 223 S CB 0.987 64.153 63.200 -0.057 0.000 1.216 223 S HN 0.489 nan 8.310 nan 0.000 0.532 224 T N -1.035 113.460 114.554 -0.097 0.000 2.919 224 T HA 0.802 5.152 4.350 0.001 0.000 0.282 224 T C -0.547 174.102 174.700 -0.085 0.000 1.020 224 T CA -0.654 61.390 62.100 -0.093 0.000 0.994 224 T CB 1.459 70.284 68.868 -0.073 0.000 1.180 224 T HN 0.599 nan 8.240 nan 0.000 0.566 225 T N -1.029 113.482 114.554 -0.073 0.000 3.291 225 T HA 0.535 4.885 4.350 0.001 0.000 0.344 225 T C 0.665 175.335 174.700 -0.050 0.000 1.293 225 T CA -0.081 61.980 62.100 -0.065 0.000 1.108 225 T CB 0.892 69.721 68.868 -0.066 0.000 1.231 225 T HN 1.026 nan 8.240 nan 0.000 0.474 226 G N 1.700 110.474 108.800 -0.044 0.000 3.141 226 G HA2 0.408 4.368 3.960 0.001 0.000 0.218 226 G HA3 0.408 4.368 3.960 0.001 0.000 0.218 226 G C 1.514 176.396 174.900 -0.030 0.000 1.170 226 G CA 0.671 45.751 45.100 -0.033 0.000 0.769 226 G HN 0.941 nan 8.290 nan 0.000 0.546 227 A N 1.521 124.320 122.820 -0.035 0.000 1.873 227 A HA 0.124 4.444 4.320 0.001 0.000 0.218 227 A C 2.797 180.363 177.584 -0.029 0.000 1.193 227 A CA 2.386 54.403 52.037 -0.034 0.000 0.629 227 A CB -0.921 18.053 19.000 -0.042 0.000 0.826 227 A HN 0.735 nan 8.150 nan 0.000 0.447 228 A N -0.590 122.213 122.820 -0.028 0.000 1.842 228 A HA -0.238 4.082 4.320 0.001 0.000 0.217 228 A C 2.064 179.638 177.584 -0.017 0.000 1.206 228 A CA 2.258 54.282 52.037 -0.022 0.000 0.630 228 A CB -0.822 18.167 19.000 -0.018 0.000 0.839 228 A HN 0.526 nan 8.150 nan 0.000 0.447 229 K N -0.954 119.436 120.400 -0.017 0.000 2.081 229 K HA -0.332 3.988 4.320 0.001 0.000 0.222 229 K C 2.154 178.745 176.600 -0.014 0.000 1.055 229 K CA 2.064 58.343 56.287 -0.014 0.000 0.954 229 K CB -0.483 32.007 32.500 -0.017 0.000 0.732 229 K HN 0.512 nan 8.250 nan 0.000 0.458 230 A N 0.389 123.199 122.820 -0.016 0.000 2.024 230 A HA -0.133 4.187 4.320 0.001 0.000 0.220 230 A C 2.211 179.787 177.584 -0.014 0.000 1.164 230 A CA 1.682 53.710 52.037 -0.015 0.000 0.643 230 A CB -0.491 18.502 19.000 -0.012 0.000 0.806 230 A HN 0.185 nan 8.150 nan 0.000 0.451 231 V N -0.160 119.746 119.914 -0.013 0.000 2.469 231 V HA -0.219 3.902 4.120 0.001 0.000 0.251 231 V C 2.701 178.792 176.094 -0.005 0.000 1.064 231 V CA 1.885 64.179 62.300 -0.009 0.000 1.066 231 V CB -1.269 30.546 31.823 -0.012 0.000 0.667 231 V HN 0.635 nan 8.190 nan 0.000 0.461 232 G N -1.242 107.553 108.800 -0.007 0.000 2.509 232 G HA2 -0.198 3.762 3.960 0.001 0.000 0.218 232 G HA3 -0.198 3.762 3.960 0.001 0.000 0.218 232 G C 1.540 176.434 174.900 -0.009 0.000 1.124 232 G CA 0.591 45.688 45.100 -0.005 0.000 0.776 232 G HN 0.438 nan 8.290 nan 0.000 0.547 233 M N -0.295 119.295 119.600 -0.017 0.000 2.287 233 M HA 0.069 4.550 4.480 0.001 0.000 0.266 233 M C 2.437 178.716 176.300 -0.035 0.000 1.079 233 M CA 0.688 55.971 55.300 -0.030 0.000 1.146 233 M CB 0.163 32.740 32.600 -0.039 0.000 1.374 233 M HN 0.091 nan 8.290 nan 0.000 0.435 234 V N 0.092 119.992 119.914 -0.022 0.000 2.788 234 V HA 0.029 4.149 4.120 0.001 0.000 0.251 234 V C 0.979 177.082 176.094 0.015 0.000 1.068 234 V CA 1.008 63.301 62.300 -0.013 0.000 1.090 234 V CB 0.187 32.008 31.823 -0.003 0.000 0.710 234 V HN 0.315 nan 8.190 nan 0.000 0.467 235 I N 0.737 121.319 120.570 0.019 0.000 2.641 235 I HA 0.228 4.399 4.170 0.001 0.000 0.275 235 I C -2.158 173.969 176.117 0.017 0.000 1.129 235 I CA -1.262 60.059 61.300 0.036 0.000 1.094 235 I CB 2.111 40.143 38.000 0.052 0.000 1.232 235 I HN 0.107 nan 8.210 nan 0.000 0.503 236 P HA -0.114 nan 4.420 nan 0.000 0.223 236 P C 1.701 179.004 177.300 0.006 0.000 1.151 236 P CA 0.805 63.907 63.100 0.004 0.000 0.787 236 P CB 0.276 31.977 31.700 0.000 0.000 0.788 237 S N -0.143 115.562 115.700 0.009 0.000 2.440 237 S HA -0.167 4.303 4.470 0.001 0.000 0.240 237 S C 1.612 176.217 174.600 0.008 0.000 1.014 237 S CA 2.105 60.309 58.200 0.007 0.000 0.980 237 S CB -1.308 61.894 63.200 0.004 0.000 0.775 237 S HN 0.342 nan 8.310 nan 0.000 0.499 238 T N -1.550 113.010 114.554 0.009 0.000 3.085 238 T HA 0.319 4.669 4.350 0.001 0.000 0.264 238 T C 0.195 174.900 174.700 0.009 0.000 1.019 238 T CA -0.514 61.592 62.100 0.010 0.000 0.910 238 T CB -0.184 68.688 68.868 0.006 0.000 1.059 238 T HN 0.410 nan 8.240 nan 0.000 0.542 239 Q N 1.259 121.063 119.800 0.006 0.000 2.247 239 Q HA 0.379 4.719 4.340 0.001 0.000 0.288 239 Q C 1.195 177.199 176.000 0.006 0.000 1.079 239 Q CA 1.049 56.855 55.803 0.004 0.000 0.932 239 Q CB 0.215 28.954 28.738 0.001 0.000 1.133 239 Q HN 0.717 nan 8.270 nan 0.000 0.377 240 G N 2.865 111.668 108.800 0.005 0.000 2.147 240 G HA2 -0.298 3.662 3.960 0.001 0.000 0.244 240 G HA3 -0.298 3.662 3.960 0.001 0.000 0.244 240 G C 0.463 175.372 174.900 0.014 0.000 1.005 240 G CA 0.271 45.376 45.100 0.007 0.000 0.713 240 G HN 0.631 nan 8.290 nan 0.000 0.515 241 K N -1.127 119.283 120.400 0.017 0.000 2.402 241 K HA 0.482 4.802 4.320 0.001 0.000 0.204 241 K C 0.624 177.243 176.600 0.032 0.000 1.056 241 K CA 0.041 56.345 56.287 0.028 0.000 1.069 241 K CB 0.915 33.435 32.500 0.034 0.000 0.888 241 K HN 0.383 nan 8.250 nan 0.000 0.546 242 L N -0.554 120.681 121.223 0.020 0.000 2.327 242 L HA 0.503 4.843 4.340 0.001 0.000 0.258 242 L C -0.379 176.496 176.870 0.008 0.000 1.024 242 L CA -0.559 54.292 54.840 0.018 0.000 0.825 242 L CB 2.576 44.639 42.059 0.008 0.000 1.386 242 L HN -0.166 nan 8.230 nan 0.000 0.417 243 T N -0.537 114.021 114.554 0.006 0.000 2.652 243 T HA 0.684 5.034 4.350 0.001 0.000 0.303 243 T C -1.363 173.332 174.700 -0.009 0.000 1.738 243 T CA 0.148 62.244 62.100 -0.005 0.000 0.969 243 T CB 1.595 70.459 68.868 -0.006 0.000 1.778 243 T HN 1.055 nan 8.240 nan 0.000 0.494 244 G N 0.556 109.342 108.800 -0.023 0.000 2.321 244 G HA2 0.574 4.535 3.960 0.001 0.000 0.296 244 G HA3 0.574 4.535 3.960 0.001 0.000 0.296 244 G C -1.480 173.382 174.900 -0.063 0.000 1.287 244 G CA -0.059 45.021 45.100 -0.033 0.000 0.846 244 G HN 1.009 nan 8.290 nan 0.000 0.508 245 M N -1.258 118.285 119.600 -0.094 0.000 2.791 245 M HA 0.946 5.426 4.480 0.001 0.000 0.286 245 M C -0.427 175.766 176.300 -0.180 0.000 1.238 245 M CA -1.119 54.085 55.300 -0.161 0.000 0.762 245 M CB 1.916 34.367 32.600 -0.249 0.000 1.758 245 M HN 1.573 nan 8.290 nan 0.000 0.447 246 A N 0.496 123.169 122.820 -0.245 0.000 2.413 246 A HA 0.893 5.214 4.320 0.001 0.000 0.307 246 A C -1.901 175.483 177.584 -0.333 0.000 1.087 246 A CA -0.544 51.389 52.037 -0.172 0.000 0.750 246 A CB 1.172 20.123 19.000 -0.081 0.000 1.296 246 A HN 0.671 nan 8.150 nan 0.000 0.423 247 F N 1.262 121.249 119.950 0.062 0.000 2.467 247 F HA 0.506 5.034 4.527 0.001 0.000 0.336 247 F C 0.670 176.528 175.800 0.097 0.000 1.123 247 F CA -0.449 57.590 58.000 0.065 0.000 0.964 247 F CB 1.934 40.964 39.000 0.050 0.000 1.136 247 F HN 0.410 nan 8.300 nan 0.000 0.447 248 R N 3.244 123.907 120.500 0.272 0.000 2.198 248 R HA 0.521 4.861 4.340 0.001 0.000 0.339 248 R C -0.668 175.764 176.300 0.221 0.000 1.020 248 R CA -0.466 55.778 56.100 0.240 0.000 0.864 248 R CB 1.389 31.811 30.300 0.203 0.000 1.105 248 R HN 0.572 nan 8.270 nan 0.000 0.463 249 V N 0.803 120.831 119.914 0.189 0.000 2.994 249 V HA 0.586 4.706 4.120 0.001 0.000 0.318 249 V C -2.357 173.845 176.094 0.180 0.000 1.085 249 V CA -2.725 59.666 62.300 0.152 0.000 0.998 249 V CB 2.077 33.958 31.823 0.097 0.000 1.063 249 V HN 0.442 nan 8.190 nan 0.000 0.447 250 P HA 0.234 nan 4.420 nan 0.000 0.226 250 P C -0.330 177.061 177.300 0.152 0.000 1.783 250 P CA 0.352 63.630 63.100 0.297 0.000 0.980 250 P CB -0.749 31.071 31.700 0.200 0.000 1.967 251 T N -3.460 111.044 114.554 -0.084 0.000 2.893 251 T HA 0.657 5.007 4.350 0.001 0.000 0.291 251 T C 0.870 175.163 174.700 -0.677 0.000 1.028 251 T CA -0.807 61.142 62.100 -0.252 0.000 0.995 251 T CB 2.241 71.019 68.868 -0.149 0.000 1.051 251 T HN -0.066 nan 8.240 nan 0.000 0.470 252 A N 0.847 123.350 122.820 -0.528 0.000 2.147 252 A HA 0.437 4.757 4.320 0.001 0.000 0.211 252 A C 0.550 177.918 177.584 -0.359 0.000 1.160 252 A CA 0.514 52.202 52.037 -0.581 0.000 0.781 252 A CB -0.385 18.460 19.000 -0.258 0.000 0.842 252 A HN 0.863 nan 8.150 nan 0.000 0.475 253 D N -3.104 117.125 120.400 -0.286 0.000 2.671 253 D HA 0.428 5.068 4.640 0.001 0.000 0.273 253 D C -1.177 175.004 176.300 -0.199 0.000 1.264 253 D CA 0.382 54.255 54.000 -0.212 0.000 0.788 253 D CB 1.592 42.296 40.800 -0.160 0.000 1.324 253 D HN 0.455 nan 8.370 nan 0.000 0.424 254 V N 0.064 119.862 119.914 -0.194 0.000 3.478 254 V HA 0.011 4.131 4.120 0.001 0.000 0.498 254 V C -0.284 175.612 176.094 -0.329 0.000 0.682 254 V CA 0.429 62.610 62.300 -0.199 0.000 2.047 254 V CB -1.225 30.577 31.823 -0.034 0.000 2.481 254 V HN 0.613 nan 8.190 nan 0.000 0.507 255 S N 1.743 117.098 115.700 -0.575 0.000 2.740 255 S HA 0.948 5.418 4.470 0.001 0.000 0.300 255 S C -0.516 173.878 174.600 -0.343 0.000 1.147 255 S CA -0.147 57.694 58.200 -0.599 0.000 0.871 255 S CB 2.481 65.108 63.200 -0.954 0.000 1.173 255 S HN 1.892 nan 8.310 nan 0.000 0.510 256 V N 1.040 120.881 119.914 -0.121 0.000 2.932 256 V HA 0.691 4.811 4.120 0.001 0.000 0.307 256 V C -1.696 174.401 176.094 0.005 0.000 1.147 256 V CA -0.446 61.763 62.300 -0.152 0.000 0.951 256 V CB 1.922 33.315 31.823 -0.716 0.000 1.031 256 V HN 0.646 nan 8.190 nan 0.000 0.426 257 V N 4.757 124.656 119.914 -0.024 0.000 2.435 257 V HA 0.541 4.662 4.120 0.001 0.000 0.290 257 V C -0.694 175.359 176.094 -0.068 0.000 1.030 257 V CA -0.245 62.049 62.300 -0.010 0.000 0.881 257 V CB 1.753 33.564 31.823 -0.021 0.000 0.983 257 V HN 0.982 nan 8.190 nan 0.000 0.445 258 D N 4.383 124.766 120.400 -0.028 0.000 2.432 258 D HA 0.332 4.973 4.640 0.001 0.000 0.265 258 D C -0.897 175.406 176.300 0.006 0.000 1.160 258 D CA -0.379 53.605 54.000 -0.026 0.000 0.911 258 D CB 1.122 41.912 40.800 -0.017 0.000 1.052 258 D HN 0.318 nan 8.370 nan 0.000 0.508 259 L N 2.938 124.172 121.223 0.018 0.000 2.292 259 L HA 0.580 4.920 4.340 0.001 0.000 0.284 259 L C -0.555 176.362 176.870 0.079 0.000 1.065 259 L CA 0.171 55.040 54.840 0.049 0.000 0.806 259 L CB 1.536 43.626 42.059 0.051 0.000 1.175 259 L HN 0.273 nan 8.230 nan 0.000 0.431 260 T N 6.814 121.403 114.554 0.058 0.000 2.833 260 T HA 0.554 4.904 4.350 0.001 0.000 0.297 260 T C -0.695 174.022 174.700 0.028 0.000 1.015 260 T CA -0.153 61.923 62.100 -0.041 0.000 0.963 260 T CB 0.204 68.988 68.868 -0.141 0.000 0.955 260 T HN 0.437 nan 8.240 nan 0.000 0.449 261 F N 1.411 121.270 119.950 -0.152 0.000 2.654 261 F HA 0.865 5.393 4.527 0.001 0.000 0.334 261 F C -1.386 174.393 175.800 -0.035 0.000 1.078 261 F CA -1.973 55.992 58.000 -0.059 0.000 0.986 261 F CB 1.105 40.105 39.000 -0.000 0.000 1.362 261 F HN 0.299 nan 8.300 nan 0.000 0.498 262 I N 2.401 123.038 120.570 0.113 0.000 2.382 262 I HA 0.541 4.712 4.170 0.001 0.000 0.286 262 I C 0.175 176.440 176.117 0.247 0.000 1.002 262 I CA -0.970 60.367 61.300 0.060 0.000 1.135 262 I CB 1.379 39.462 38.000 0.138 0.000 1.288 262 I HN 0.998 nan 8.210 nan 0.000 0.448 263 A N 4.303 127.253 122.820 0.216 0.000 2.409 263 A HA 0.192 4.513 4.320 0.001 0.000 0.246 263 A C 1.120 178.861 177.584 0.261 0.000 1.099 263 A CA 0.181 52.459 52.037 0.401 0.000 0.789 263 A CB 0.321 19.600 19.000 0.464 0.000 1.053 263 A HN 0.734 nan 8.150 nan 0.000 0.503 264 T N -0.504 114.199 114.554 0.249 0.000 3.035 264 T HA 0.132 4.483 4.350 0.001 0.000 0.259 264 T C 0.827 175.607 174.700 0.134 0.000 1.078 264 T CA 1.236 63.432 62.100 0.161 0.000 1.132 264 T CB -0.259 68.688 68.868 0.131 0.000 0.900 264 T HN 0.833 nan 8.240 nan 0.000 0.480 265 R N 0.107 120.706 120.500 0.165 0.000 2.831 265 R HA 0.563 4.903 4.340 0.001 0.000 0.266 265 R C -1.941 174.463 176.300 0.174 0.000 1.051 265 R CA -0.918 55.262 56.100 0.134 0.000 0.943 265 R CB 0.579 30.940 30.300 0.102 0.000 1.228 265 R HN -0.201 nan 8.270 nan 0.000 0.467 266 D N 1.075 121.559 120.400 0.139 0.000 2.414 266 D HA 0.333 4.974 4.640 0.001 0.000 0.242 266 D C -0.268 176.157 176.300 0.208 0.000 1.129 266 D CA 0.835 54.930 54.000 0.158 0.000 0.885 266 D CB 1.314 42.178 40.800 0.107 0.000 1.198 266 D HN 0.693 nan 8.370 nan 0.000 0.437 267 T N -2.060 112.651 114.554 0.261 0.000 2.637 267 T HA 0.714 5.064 4.350 0.001 0.000 0.303 267 T C -0.878 173.977 174.700 0.258 0.000 1.288 267 T CA -0.972 61.270 62.100 0.237 0.000 1.040 267 T CB 0.992 69.973 68.868 0.188 0.000 1.644 267 T HN 0.329 nan 8.240 nan 0.000 0.480 268 S N -0.815 114.945 115.700 0.100 0.000 2.564 268 S HA 0.616 5.087 4.470 0.001 0.000 0.274 268 S C 0.446 174.948 174.600 -0.164 0.000 1.124 268 S CA -0.783 57.478 58.200 0.102 0.000 0.869 268 S CB 1.651 64.903 63.200 0.086 0.000 1.105 268 S HN 0.751 nan 8.310 nan 0.000 0.472 269 I N 1.437 121.957 120.570 -0.083 0.000 2.394 269 I HA -0.018 4.152 4.170 0.001 0.000 0.251 269 I C 1.985 178.028 176.117 -0.124 0.000 1.136 269 I CA 1.520 62.697 61.300 -0.205 0.000 1.425 269 I CB -0.476 37.530 38.000 0.010 0.000 1.079 269 I HN 0.673 nan 8.210 nan 0.000 0.425 270 K N 0.624 120.999 120.400 -0.040 0.000 2.211 270 K HA -0.171 4.150 4.320 0.001 0.000 0.204 270 K C 1.819 178.401 176.600 -0.030 0.000 1.047 270 K CA 1.491 57.770 56.287 -0.014 0.000 0.935 270 K CB -0.185 32.325 32.500 0.016 0.000 0.728 270 K HN 0.581 nan 8.250 nan 0.000 0.452 271 E N -0.131 120.037 120.200 -0.054 0.000 2.216 271 E HA 0.073 4.424 4.350 0.001 0.000 0.192 271 E C 2.090 178.650 176.600 -0.067 0.000 0.973 271 E CA 0.085 56.483 56.400 -0.003 0.000 0.851 271 E CB 0.054 29.805 29.700 0.085 0.000 0.804 271 E HN 0.168 nan 8.360 nan 0.000 0.477 272 I N 1.789 122.159 120.570 -0.335 0.000 2.179 272 I HA -0.265 3.906 4.170 0.001 0.000 0.242 272 I C 2.303 178.216 176.117 -0.340 0.000 1.088 272 I CA 1.497 62.448 61.300 -0.581 0.000 1.357 272 I CB -0.182 37.369 38.000 -0.747 0.000 1.051 272 I HN 0.080 nan 8.210 nan 0.000 0.409 273 D N 1.028 121.298 120.400 -0.216 0.000 2.104 273 D HA -0.201 4.439 4.640 0.001 0.000 0.194 273 D C 2.181 178.406 176.300 -0.125 0.000 0.994 273 D CA 1.635 55.568 54.000 -0.113 0.000 0.830 273 D CB 0.040 40.874 40.800 0.057 0.000 0.959 273 D HN 0.290 nan 8.370 nan 0.000 0.452 274 A N 0.267 123.042 122.820 -0.075 0.000 1.972 274 A HA 0.037 4.357 4.320 0.001 0.000 0.219 274 A C 2.324 179.879 177.584 -0.049 0.000 1.169 274 A CA 2.039 54.044 52.037 -0.054 0.000 0.635 274 A CB -0.983 18.011 19.000 -0.009 0.000 0.810 274 A HN 0.362 nan 8.150 nan 0.000 0.446 275 A N -0.041 122.770 122.820 -0.014 0.000 1.855 275 A HA -0.021 4.300 4.320 0.001 0.000 0.215 275 A C 2.164 179.716 177.584 -0.053 0.000 1.191 275 A CA 1.471 53.534 52.037 0.045 0.000 0.613 275 A CB -0.651 18.491 19.000 0.236 0.000 0.829 275 A HN 0.464 nan 8.150 nan 0.000 0.442 276 L N -0.645 120.459 121.223 -0.197 0.000 1.994 276 L HA -0.229 4.112 4.340 0.001 0.000 0.208 276 L C 2.594 179.330 176.870 -0.224 0.000 1.071 276 L CA 1.928 56.593 54.840 -0.292 0.000 0.745 276 L CB -0.554 41.098 42.059 -0.679 0.000 0.892 276 L HN 0.325 nan 8.230 nan 0.000 0.431 277 K N -0.295 119.917 120.400 -0.314 0.000 2.113 277 K HA -0.252 4.069 4.320 0.001 0.000 0.208 277 K C 2.312 178.818 176.600 -0.157 0.000 1.047 277 K CA 1.597 57.592 56.287 -0.488 0.000 0.928 277 K CB -0.199 31.884 32.500 -0.696 0.000 0.716 277 K HN 0.193 nan 8.250 nan 0.000 0.446 278 R N 0.449 120.900 120.500 -0.082 0.000 2.073 278 R HA -0.064 4.276 4.340 0.001 0.000 0.229 278 R C 2.237 178.547 176.300 0.017 0.000 1.120 278 R CA 1.187 57.291 56.100 0.007 0.000 0.967 278 R CB -0.187 30.135 30.300 0.037 0.000 0.862 278 R HN 0.184 nan 8.270 nan 0.000 0.436 279 A N 0.361 123.158 122.820 -0.038 0.000 1.948 279 A HA -0.172 4.149 4.320 0.001 0.000 0.220 279 A C 2.103 179.560 177.584 -0.211 0.000 1.177 279 A CA 2.021 53.906 52.037 -0.253 0.000 0.636 279 A CB -0.547 18.219 19.000 -0.390 0.000 0.815 279 A HN 0.448 nan 8.150 nan 0.000 0.449 280 S N -0.019 115.648 115.700 -0.055 0.000 2.400 280 S HA -0.156 4.314 4.470 0.001 0.000 0.232 280 S C 1.573 176.207 174.600 0.057 0.000 1.025 280 S CA 1.703 59.934 58.200 0.051 0.000 0.993 280 S CB -0.183 63.176 63.200 0.265 0.000 0.808 280 S HN 0.723 nan 8.310 nan 0.000 0.478 281 K N 0.585 121.025 120.400 0.066 0.000 2.358 281 K HA 0.191 4.511 4.320 0.001 0.000 0.197 281 K C 0.545 177.178 176.600 0.056 0.000 1.025 281 K CA 0.383 56.712 56.287 0.071 0.000 1.104 281 K CB 0.574 33.130 32.500 0.093 0.000 0.855 281 K HN 0.299 nan 8.250 nan 0.000 0.531 282 T N -0.823 113.756 114.554 0.042 0.000 1.796 282 T HA 0.007 4.358 4.350 0.001 0.000 0.177 282 T C 1.211 175.960 174.700 0.081 0.000 0.689 282 T CA -0.401 61.758 62.100 0.099 0.000 1.180 282 T CB -0.808 68.184 68.868 0.207 0.000 3.041 282 T HN 0.193 nan 8.240 nan 0.000 0.426 283 Y N 1.035 121.359 120.300 0.040 0.000 2.241 283 Y HA 0.060 4.611 4.550 0.001 0.000 0.286 283 Y C 1.802 177.732 175.900 0.049 0.000 1.166 283 Y CA 0.938 59.067 58.100 0.047 0.000 1.203 283 Y CB -0.770 37.723 38.460 0.055 0.000 0.977 283 Y HN 0.064 nan 8.280 nan 0.000 0.529 284 M N 1.865 121.189 119.600 -0.460 0.000 2.608 284 M HA 0.113 4.594 4.480 0.001 0.000 0.224 284 M C 0.219 176.439 176.300 -0.133 0.000 1.204 284 M CA -0.096 55.036 55.300 -0.280 0.000 0.984 284 M CB -1.054 31.326 32.600 -0.366 0.000 1.691 284 M HN 0.228 nan 8.290 nan 0.000 0.469 285 K N 1.235 121.590 120.400 -0.074 0.000 2.448 285 K HA -0.053 4.267 4.320 0.001 0.000 0.278 285 K C 0.452 177.032 176.600 -0.033 0.000 1.009 285 K CA 0.652 56.920 56.287 -0.033 0.000 0.995 285 K CB 0.337 32.836 32.500 -0.002 0.000 0.917 285 K HN 0.314 nan 8.250 nan 0.000 0.481 286 N N 1.447 120.135 118.700 -0.021 0.000 2.929 286 N HA -0.244 4.497 4.740 0.001 0.000 0.234 286 N C 0.345 175.834 175.510 -0.035 0.000 0.908 286 N CA 1.530 54.566 53.050 -0.024 0.000 0.993 286 N CB -0.696 37.774 38.487 -0.027 0.000 1.075 286 N HN 0.435 nan 8.380 nan 0.000 0.603 287 I N -0.515 120.026 120.570 -0.047 0.000 2.405 287 I HA 0.169 4.339 4.170 0.001 0.000 0.236 287 I C 0.973 177.078 176.117 -0.020 0.000 1.071 287 I CA 0.525 61.794 61.300 -0.051 0.000 1.398 287 I CB -0.971 36.979 38.000 -0.083 0.000 1.162 287 I HN 0.175 nan 8.210 nan 0.000 0.432 288 L N 1.546 122.754 121.223 -0.025 0.000 2.257 288 L HA 0.671 5.012 4.340 0.001 0.000 0.290 288 L C 0.137 177.045 176.870 0.063 0.000 1.044 288 L CA 0.079 54.926 54.840 0.013 0.000 0.810 288 L CB 0.784 42.830 42.059 -0.023 0.000 1.193 288 L HN 0.166 nan 8.230 nan 0.000 0.425 289 G N 3.646 112.513 108.800 0.112 0.000 2.601 289 G HA2 0.584 4.544 3.960 0.001 0.000 0.317 289 G HA3 0.584 4.544 3.960 0.001 0.000 0.317 289 G C -1.694 173.379 174.900 0.288 0.000 1.246 289 G CA -0.303 44.886 45.100 0.149 0.000 1.012 289 G HN 0.799 nan 8.290 nan 0.000 0.494 290 Y N -2.223 118.166 120.300 0.149 0.000 2.638 290 Y HA 0.785 5.335 4.550 0.001 0.000 0.335 290 Y C -0.826 175.157 175.900 0.138 0.000 1.155 290 Y CA -1.099 57.119 58.100 0.197 0.000 1.046 290 Y CB 1.818 40.453 38.460 0.292 0.000 1.303 290 Y HN 0.780 nan 8.280 nan 0.000 0.460 291 T N 1.546 116.203 114.554 0.171 0.000 2.956 291 T HA 0.416 4.766 4.350 0.001 0.000 0.312 291 T C -1.935 172.849 174.700 0.140 0.000 1.151 291 T CA -0.403 61.717 62.100 0.033 0.000 1.024 291 T CB 1.124 70.055 68.868 0.105 0.000 1.140 291 T HN 0.912 nan 8.240 nan 0.000 0.473 292 D N 2.317 122.769 120.400 0.087 0.000 2.945 292 D HA 0.307 4.948 4.640 0.001 0.000 0.366 292 D C 0.084 176.406 176.300 0.037 0.000 1.352 292 D CA -0.454 53.600 54.000 0.090 0.000 0.810 292 D CB 0.296 41.182 40.800 0.144 0.000 1.170 292 D HN 0.599 nan 8.370 nan 0.000 0.461 293 E N -0.064 120.142 120.200 0.010 0.000 2.355 293 E HA 0.314 4.664 4.350 0.001 0.000 0.261 293 E C -0.267 176.326 176.600 -0.012 0.000 0.943 293 E CA -0.921 55.467 56.400 -0.021 0.000 0.806 293 E CB 1.317 30.975 29.700 -0.069 0.000 1.286 293 E HN 0.016 nan 8.360 nan 0.000 0.424 294 E N 1.623 121.805 120.200 -0.030 0.000 2.122 294 E HA 0.203 4.553 4.350 0.001 0.000 0.288 294 E C -0.406 176.159 176.600 -0.059 0.000 1.260 294 E CA -0.056 56.335 56.400 -0.015 0.000 1.344 294 E CB -0.299 29.393 29.700 -0.013 0.000 1.337 294 E HN 0.270 nan 8.360 nan 0.000 0.484 295 L N 1.087 122.256 121.223 -0.090 0.000 2.350 295 L HA 0.336 4.676 4.340 0.001 0.000 0.275 295 L C 0.733 177.464 176.870 -0.231 0.000 1.099 295 L CA -0.880 53.804 54.840 -0.261 0.000 0.808 295 L CB 0.936 42.674 42.059 -0.535 0.000 1.149 295 L HN 0.025 nan 8.230 nan 0.000 0.442 296 V N -0.979 118.754 119.914 -0.302 0.000 3.267 296 V HA 0.402 4.522 4.120 0.001 0.000 0.317 296 V C 1.195 177.059 176.094 -0.383 0.000 1.131 296 V CA 0.054 62.219 62.300 -0.226 0.000 1.031 296 V CB 1.471 33.239 31.823 -0.092 0.000 1.159 296 V HN 0.901 nan 8.190 nan 0.000 0.454 297 S N 0.528 116.117 115.700 -0.186 0.000 2.402 297 S HA -0.168 4.302 4.470 0.001 0.000 0.233 297 S C 1.856 176.387 174.600 -0.115 0.000 1.030 297 S CA 1.791 59.940 58.200 -0.085 0.000 1.003 297 S CB -0.989 62.270 63.200 0.099 0.000 0.813 297 S HN 1.712 nan 8.310 nan 0.000 0.477 298 A N 1.611 124.330 122.820 -0.168 0.000 2.067 298 A HA -0.014 4.306 4.320 0.001 0.000 0.219 298 A C 1.765 179.191 177.584 -0.263 0.000 1.158 298 A CA 1.354 53.283 52.037 -0.180 0.000 0.661 298 A CB -0.536 18.369 19.000 -0.158 0.000 0.801 298 A HN 0.557 nan 8.150 nan 0.000 0.452 299 D N -1.395 118.750 120.400 -0.425 0.000 2.349 299 D HA 0.053 4.693 4.640 0.001 0.000 0.224 299 D C 0.206 176.035 176.300 -0.785 0.000 1.029 299 D CA 0.621 54.246 54.000 -0.626 0.000 0.879 299 D CB -0.061 40.260 40.800 -0.797 0.000 0.906 299 D HN 0.537 nan 8.370 nan 0.000 0.528 300 F N 0.176 119.945 119.950 -0.302 0.000 2.661 300 F HA 0.300 4.827 4.527 0.001 0.000 0.306 300 F C 1.008 176.697 175.800 -0.186 0.000 1.094 300 F CA -0.573 57.283 58.000 -0.241 0.000 1.254 300 F CB 0.324 39.180 39.000 -0.241 0.000 1.040 300 F HN -0.244 nan 8.300 nan 0.000 0.562 301 I N 0.581 121.095 120.570 -0.094 0.000 2.668 301 I HA -0.112 4.059 4.170 0.001 0.000 0.285 301 I C 1.077 177.046 176.117 -0.247 0.000 1.168 301 I CA 0.604 61.821 61.300 -0.138 0.000 1.424 301 I CB 0.177 38.056 38.000 -0.200 0.000 1.377 301 I HN 0.201 nan 8.210 nan 0.000 0.560 302 S N 2.489 117.964 115.700 -0.375 0.000 3.382 302 S HA -0.181 4.290 4.470 0.001 0.000 0.293 302 S C 0.166 174.320 174.600 -0.742 0.000 1.262 302 S CA 0.789 58.283 58.200 -1.176 0.000 0.969 302 S CB -1.057 61.492 63.200 -1.086 0.000 1.136 302 S HN 0.841 nan 8.310 nan 0.000 0.635 303 D N 2.019 122.283 120.400 -0.227 0.000 2.365 303 D HA 0.325 4.965 4.640 0.001 0.000 0.237 303 D C 1.000 177.390 176.300 0.151 0.000 1.190 303 D CA 0.416 54.412 54.000 -0.007 0.000 0.867 303 D CB 0.831 41.692 40.800 0.102 0.000 1.050 303 D HN 0.382 nan 8.370 nan 0.000 0.491 304 S N 3.259 119.046 115.700 0.144 0.000 2.851 304 S HA 0.082 4.552 4.470 0.001 0.000 0.227 304 S C 0.767 175.361 174.600 -0.011 0.000 0.958 304 S CA -0.358 57.867 58.200 0.042 0.000 0.990 304 S CB 0.075 63.038 63.200 -0.396 0.000 0.790 304 S HN 0.256 nan 8.310 nan 0.000 0.509 305 R N 0.502 121.042 120.500 0.068 0.000 2.500 305 R HA 0.526 4.866 4.340 0.001 0.000 0.277 305 R C 1.246 177.604 176.300 0.098 0.000 1.026 305 R CA -0.125 56.012 56.100 0.062 0.000 1.058 305 R CB 0.689 31.034 30.300 0.074 0.000 1.078 305 R HN 0.119 nan 8.270 nan 0.000 0.509 306 S N -0.313 115.424 115.700 0.061 0.000 2.402 306 S HA -0.013 4.457 4.470 0.001 0.000 0.229 306 S C 0.268 174.912 174.600 0.074 0.000 1.021 306 S CA 0.998 59.236 58.200 0.062 0.000 0.974 306 S CB 0.060 63.262 63.200 0.002 0.000 0.800 306 S HN 0.536 nan 8.310 nan 0.000 0.484 307 S N -0.376 115.371 115.700 0.077 0.000 2.560 307 S HA 0.536 5.006 4.470 0.001 0.000 0.283 307 S C -1.831 172.840 174.600 0.118 0.000 1.141 307 S CA -0.753 57.496 58.200 0.083 0.000 0.902 307 S CB 0.610 63.822 63.200 0.020 0.000 1.104 307 S HN 0.201 nan 8.310 nan 0.000 0.454 308 I N 4.833 125.491 120.570 0.146 0.000 2.448 308 I HA 0.275 4.446 4.170 0.001 0.000 0.281 308 I C -1.001 175.273 176.117 0.261 0.000 1.027 308 I CA -0.779 60.635 61.300 0.189 0.000 1.111 308 I CB 1.343 39.429 38.000 0.143 0.000 1.236 308 I HN 0.714 nan 8.210 nan 0.000 0.452 309 Y N 6.141 126.546 120.300 0.175 0.000 2.650 309 Y HA 0.069 4.620 4.550 0.001 0.000 0.342 309 Y C 0.321 176.368 175.900 0.244 0.000 1.110 309 Y CA -0.142 58.058 58.100 0.166 0.000 1.438 309 Y CB 0.207 38.746 38.460 0.132 0.000 1.181 309 Y HN 0.471 nan 8.280 nan 0.000 0.526 310 D N 4.267 124.583 120.400 -0.140 0.000 2.352 310 D HA 0.018 4.659 4.640 0.001 0.000 0.245 310 D C 0.651 176.602 176.300 -0.581 0.000 1.224 310 D CA 0.357 54.292 54.000 -0.109 0.000 0.879 310 D CB 1.471 42.378 40.800 0.178 0.000 1.057 310 D HN 0.729 nan 8.370 nan 0.000 0.491 311 S N 3.639 119.015 115.700 -0.541 0.000 2.406 311 S HA -0.024 4.447 4.470 0.001 0.000 0.224 311 S C 1.659 176.163 174.600 -0.160 0.000 1.030 311 S CA 0.625 58.505 58.200 -0.534 0.000 0.958 311 S CB 0.170 63.258 63.200 -0.186 0.000 0.811 311 S HN 0.416 nan 8.310 nan 0.000 0.489 312 K N 1.027 121.392 120.400 -0.058 0.000 2.097 312 K HA 0.063 4.384 4.320 0.001 0.000 0.205 312 K C 2.291 178.895 176.600 0.007 0.000 1.050 312 K CA 1.051 57.338 56.287 -0.000 0.000 0.938 312 K CB -0.343 32.174 32.500 0.028 0.000 0.718 312 K HN 0.407 nan 8.250 nan 0.000 0.442 313 A N 1.243 124.067 122.820 0.007 0.000 1.898 313 A HA -0.120 4.200 4.320 0.001 0.000 0.216 313 A C 2.233 179.819 177.584 0.003 0.000 1.181 313 A CA 1.832 53.880 52.037 0.018 0.000 0.620 313 A CB -0.808 18.211 19.000 0.031 0.000 0.819 313 A HN 0.232 nan 8.150 nan 0.000 0.442 314 T N 0.894 115.436 114.554 -0.021 0.000 2.523 314 T HA -0.138 4.212 4.350 0.001 0.000 0.253 314 T C 1.825 176.556 174.700 0.053 0.000 1.139 314 T CA 1.529 63.654 62.100 0.041 0.000 1.230 314 T CB -0.757 68.189 68.868 0.131 0.000 0.871 314 T HN 0.330 nan 8.240 nan 0.000 0.396 315 L N 0.801 122.057 121.223 0.054 0.000 2.123 315 L HA -0.280 4.061 4.340 0.001 0.000 0.217 315 L C 2.822 179.720 176.870 0.046 0.000 1.081 315 L CA 1.549 56.422 54.840 0.056 0.000 0.772 315 L CB -0.597 41.492 42.059 0.049 0.000 0.890 315 L HN 0.319 nan 8.230 nan 0.000 0.437 316 Q N -0.571 119.251 119.800 0.036 0.000 2.311 316 Q HA -0.053 4.288 4.340 0.001 0.000 0.203 316 Q C 0.500 176.520 176.000 0.034 0.000 0.954 316 Q CA 0.864 56.687 55.803 0.033 0.000 0.885 316 Q CB 0.350 29.105 28.738 0.029 0.000 0.963 316 Q HN 0.394 nan 8.270 nan 0.000 0.471 317 N N 0.166 118.888 118.700 0.037 0.000 2.497 317 N HA 0.174 4.914 4.740 0.001 0.000 0.284 317 N C -1.283 174.251 175.510 0.040 0.000 1.459 317 N CA -0.057 53.013 53.050 0.033 0.000 0.899 317 N CB 0.546 39.048 38.487 0.024 0.000 1.316 317 N HN 0.117 nan 8.380 nan 0.000 0.500 318 N N 0.040 118.772 118.700 0.054 0.000 2.471 318 N HA 0.426 5.166 4.740 0.001 0.000 0.288 318 N C -0.301 175.243 175.510 0.057 0.000 1.220 318 N CA -0.579 52.509 53.050 0.064 0.000 0.893 318 N CB 1.978 40.534 38.487 0.116 0.000 1.256 318 N HN -0.043 nan 8.380 nan 0.000 0.534 319 L N 1.915 123.169 121.223 0.052 0.000 2.426 319 L HA 0.250 4.590 4.340 0.001 0.000 0.271 319 L C -1.903 174.991 176.870 0.040 0.000 1.169 319 L CA -1.397 53.466 54.840 0.038 0.000 0.836 319 L CB 0.135 42.212 42.059 0.029 0.000 1.112 319 L HN 0.293 nan 8.230 nan 0.000 0.465 320 P HA 0.171 nan 4.420 nan 0.000 0.280 320 P C -0.476 176.842 177.300 0.030 0.000 1.244 320 P CA -0.294 62.829 63.100 0.038 0.000 0.784 320 P CB 0.744 32.462 31.700 0.029 0.000 0.913 321 N N -1.746 116.980 118.700 0.045 0.000 2.948 321 N HA -0.179 4.561 4.740 0.001 0.000 0.239 321 N C 0.053 175.580 175.510 0.028 0.000 0.954 321 N CA 0.464 53.536 53.050 0.038 0.000 0.941 321 N CB -0.878 37.621 38.487 0.020 0.000 1.101 321 N HN 0.528 nan 8.380 nan 0.000 0.579 322 E N 1.182 121.395 120.200 0.022 0.000 2.383 322 E HA 0.192 4.543 4.350 0.001 0.000 0.264 322 E C 0.950 177.536 176.600 -0.023 0.000 1.050 322 E CA 0.395 56.757 56.400 -0.063 0.000 0.896 322 E CB 0.709 30.308 29.700 -0.169 0.000 0.982 322 E HN 0.184 nan 8.360 nan 0.000 0.424 323 R N 2.005 122.447 120.500 -0.097 0.000 2.369 323 R HA 0.277 4.618 4.340 0.001 0.000 0.210 323 R C 0.936 177.250 176.300 0.023 0.000 0.881 323 R CA 0.014 56.148 56.100 0.057 0.000 1.031 323 R CB 0.554 30.890 30.300 0.059 0.000 1.184 323 R HN 0.318 nan 8.270 nan 0.000 0.581 324 R N -1.261 119.036 120.500 -0.338 0.000 2.573 324 R HA 0.166 4.507 4.340 0.001 0.000 0.224 324 R C -0.460 175.468 176.300 -0.619 0.000 0.904 324 R CA 0.073 56.035 56.100 -0.229 0.000 0.995 324 R CB 0.306 30.574 30.300 -0.053 0.000 1.430 324 R HN -0.057 nan 8.270 nan 0.000 0.631 325 F N 2.056 121.375 119.950 -1.053 0.000 2.313 325 F HA 0.481 5.009 4.527 0.001 0.000 0.369 325 F C -0.852 174.351 175.800 -0.996 0.000 1.109 325 F CA -1.215 56.309 58.000 -0.794 0.000 1.132 325 F CB 0.188 38.917 39.000 -0.451 0.000 1.291 325 F HN -0.256 nan 8.300 nan 0.000 0.496 326 F N 3.352 122.839 119.950 -0.772 0.000 2.631 326 F HA 0.598 5.126 4.527 0.001 0.000 0.328 326 F C -0.683 174.803 175.800 -0.523 0.000 1.067 326 F CA -1.195 56.443 58.000 -0.604 0.000 0.969 326 F CB 1.892 40.526 39.000 -0.609 0.000 1.332 326 F HN 0.242 nan 8.300 nan 0.000 0.490 327 K N 1.363 121.755 120.400 -0.013 0.000 2.513 327 K HA 0.744 5.064 4.320 0.001 0.000 0.251 327 K C -2.261 174.402 176.600 0.105 0.000 0.939 327 K CA -0.501 55.789 56.287 0.005 0.000 0.793 327 K CB 1.676 34.144 32.500 -0.054 0.000 1.241 327 K HN 0.504 nan 8.250 nan 0.000 0.431 328 I N 3.911 124.558 120.570 0.127 0.000 2.545 328 I HA 0.413 4.583 4.170 0.001 0.000 0.292 328 I C -0.705 175.463 176.117 0.086 0.000 1.040 328 I CA -1.050 60.341 61.300 0.150 0.000 1.068 328 I CB 1.749 39.834 38.000 0.142 0.000 1.251 328 I HN 0.518 nan 8.210 nan 0.000 0.424 329 V N 3.775 123.740 119.914 0.085 0.000 2.628 329 V HA 0.751 4.872 4.120 0.001 0.000 0.306 329 V C -0.021 176.049 176.094 -0.040 0.000 1.045 329 V CA -0.537 61.731 62.300 -0.053 0.000 0.905 329 V CB 1.967 33.709 31.823 -0.134 0.000 0.997 329 V HN 0.856 nan 8.190 nan 0.000 0.436 330 S N 2.365 117.963 115.700 -0.171 0.000 2.543 330 S HA 0.625 5.096 4.470 0.001 0.000 0.273 330 S C -1.819 172.684 174.600 -0.161 0.000 1.152 330 S CA -0.599 57.557 58.200 -0.074 0.000 0.910 330 S CB 0.834 64.060 63.200 0.044 0.000 1.105 330 S HN 0.561 nan 8.310 nan 0.000 0.465 331 W N 3.403 124.622 121.300 -0.135 0.000 2.390 331 W HA 0.749 5.409 4.660 0.001 0.000 0.362 331 W C -0.399 176.137 176.519 0.028 0.000 1.206 331 W CA -0.385 56.803 57.345 -0.262 0.000 1.355 331 W CB 0.700 29.530 29.460 -1.051 0.000 1.278 331 W HN 0.704 nan 8.180 nan 0.000 0.653 332 Y N -1.118 119.207 120.300 0.041 0.000 2.465 332 Y HA 0.239 4.790 4.550 0.001 0.000 0.323 332 Y C -1.164 174.793 175.900 0.096 0.000 1.191 332 Y CA -1.535 56.602 58.100 0.062 0.000 1.082 332 Y CB 0.870 39.375 38.460 0.076 0.000 1.334 332 Y HN 0.311 nan 8.280 nan 0.000 0.449 333 D N 3.905 124.389 120.400 0.140 0.000 2.422 333 D HA 0.042 4.682 4.640 0.001 0.000 0.227 333 D C 0.597 177.015 176.300 0.196 0.000 1.190 333 D CA -0.076 53.994 54.000 0.117 0.000 0.905 333 D CB 0.416 41.341 40.800 0.208 0.000 1.034 333 D HN 0.798 nan 8.370 nan 0.000 0.507 334 N N 3.086 121.810 118.700 0.040 0.000 2.430 334 N HA -0.192 4.549 4.740 0.001 0.000 0.186 334 N C 0.634 176.287 175.510 0.237 0.000 1.032 334 N CA 0.876 54.038 53.050 0.186 0.000 0.893 334 N CB 0.131 38.676 38.487 0.096 0.000 0.957 334 N HN 0.583 nan 8.380 nan 0.000 0.442 335 E N -0.324 120.031 120.200 0.257 0.000 2.099 335 E HA -0.003 4.348 4.350 0.001 0.000 0.191 335 E C 1.572 178.356 176.600 0.308 0.000 0.962 335 E CA -0.062 56.498 56.400 0.267 0.000 0.826 335 E CB -0.217 29.662 29.700 0.299 0.000 0.788 335 E HN 0.309 nan 8.360 nan 0.000 0.461 336 W N 1.974 123.354 121.300 0.133 0.000 2.381 336 W HA -0.102 4.559 4.660 0.001 0.000 0.323 336 W C 2.324 178.969 176.519 0.210 0.000 1.194 336 W CA 2.033 59.443 57.345 0.108 0.000 1.296 336 W CB -0.622 28.870 29.460 0.054 0.000 1.175 336 W HN 0.137 nan 8.180 nan 0.000 0.465 337 G N -0.380 108.673 108.800 0.422 0.000 2.529 337 G HA2 -0.422 3.538 3.960 0.001 0.000 0.219 337 G HA3 -0.422 3.538 3.960 0.001 0.000 0.219 337 G C 1.324 176.347 174.900 0.205 0.000 1.177 337 G CA 1.492 46.748 45.100 0.260 0.000 0.773 337 G HN 0.448 nan 8.290 nan 0.000 0.573 338 Y N 1.862 122.244 120.300 0.137 0.000 2.207 338 Y HA -0.169 4.381 4.550 0.000 0.000 0.287 338 Y C 3.086 178.993 175.900 0.013 0.000 1.156 338 Y CA 1.982 60.129 58.100 0.077 0.000 1.182 338 Y CB -0.107 38.414 38.460 0.102 0.000 0.979 338 Y HN 0.235 nan 8.280 nan 0.000 0.521 339 S N -1.117 114.636 115.700 0.087 0.000 2.423 339 S HA -0.168 4.302 4.470 0.001 0.000 0.231 339 S C 1.412 175.859 174.600 -0.254 0.000 1.014 339 S CA 1.251 59.385 58.200 -0.109 0.000 0.965 339 S CB -0.435 62.662 63.200 -0.172 0.000 0.785 339 S HN 0.608 nan 8.310 nan 0.000 0.495 340 H N 1.254 120.172 119.070 -0.254 0.000 2.395 340 H HA 0.151 4.708 4.556 0.001 0.000 0.299 340 H C 2.319 177.508 175.328 -0.232 0.000 1.070 340 H CA 1.059 56.962 56.048 -0.243 0.000 1.356 340 H CB 0.159 29.808 29.762 -0.188 0.000 1.401 340 H HN 0.057 nan 8.280 nan 0.000 0.524 341 R N 0.156 120.569 120.500 -0.145 0.000 2.081 341 R HA -0.078 4.263 4.340 0.001 0.000 0.235 341 R C 2.301 178.418 176.300 -0.305 0.000 1.131 341 R CA 0.849 56.804 56.100 -0.242 0.000 0.960 341 R CB -0.963 29.156 30.300 -0.302 0.000 0.856 341 R HN 0.241 nan 8.270 nan 0.000 0.436 342 V N 0.854 120.544 119.914 -0.373 0.000 2.324 342 V HA -0.214 3.907 4.120 0.001 0.000 0.250 342 V C 2.557 178.506 176.094 -0.242 0.000 1.060 342 V CA 1.697 63.815 62.300 -0.304 0.000 1.042 342 V CB -0.526 31.146 31.823 -0.252 0.000 0.650 342 V HN 0.036 nan 8.190 nan 0.000 0.450 343 V N -0.121 119.645 119.914 -0.246 0.000 2.453 343 V HA -0.193 3.928 4.120 0.001 0.000 0.247 343 V C 2.266 178.233 176.094 -0.212 0.000 1.048 343 V CA 1.938 64.097 62.300 -0.235 0.000 1.049 343 V CB -0.617 31.044 31.823 -0.269 0.000 0.672 343 V HN 0.546 nan 8.190 nan 0.000 0.457 344 D N 0.056 120.337 120.400 -0.199 0.000 2.092 344 D HA -0.175 4.465 4.640 0.001 0.000 0.193 344 D C 1.967 178.152 176.300 -0.193 0.000 0.994 344 D CA 1.308 55.198 54.000 -0.183 0.000 0.828 344 D CB -0.355 40.330 40.800 -0.191 0.000 0.963 344 D HN 0.326 nan 8.370 nan 0.000 0.450 345 L N 0.607 121.695 121.223 -0.226 0.000 2.083 345 L HA -0.125 4.215 4.340 0.001 0.000 0.209 345 L C 2.260 178.990 176.870 -0.234 0.000 1.083 345 L CA 1.174 55.874 54.840 -0.232 0.000 0.752 345 L CB -0.403 41.513 42.059 -0.238 0.000 0.899 345 L HN -0.128 nan 8.230 nan 0.000 0.433 346 V N 0.007 119.770 119.914 -0.252 0.000 2.287 346 V HA -0.331 3.790 4.120 0.001 0.000 0.248 346 V C 2.735 178.600 176.094 -0.381 0.000 1.053 346 V CA 2.291 64.392 62.300 -0.331 0.000 1.027 346 V CB -0.544 31.093 31.823 -0.309 0.000 0.646 346 V HN 0.491 nan 8.190 nan 0.000 0.447 347 R N -0.989 119.353 120.500 -0.264 0.000 2.092 347 R HA -0.172 4.169 4.340 0.001 0.000 0.231 347 R C 2.294 178.508 176.300 -0.144 0.000 1.119 347 R CA 1.732 57.704 56.100 -0.213 0.000 0.970 347 R CB -0.555 29.657 30.300 -0.148 0.000 0.864 347 R HN 0.710 nan 8.270 nan 0.000 0.440 348 H N 0.926 119.879 119.070 -0.196 0.000 2.293 348 H HA -0.043 4.514 4.556 0.001 0.000 0.300 348 H C 2.087 177.345 175.328 -0.117 0.000 1.082 348 H CA 2.000 57.972 56.048 -0.126 0.000 1.308 348 H CB -0.064 29.626 29.762 -0.119 0.000 1.375 348 H HN 0.006 nan 8.280 nan 0.000 0.495 349 M N -0.023 119.420 119.600 -0.261 0.000 2.082 349 M HA -0.223 4.258 4.480 0.001 0.000 0.258 349 M C 2.657 178.902 176.300 -0.092 0.000 1.069 349 M CA 1.765 56.871 55.300 -0.323 0.000 1.102 349 M CB -0.406 31.927 32.600 -0.444 0.000 1.336 349 M HN 0.526 nan 8.290 nan 0.000 0.404 350 A N 0.374 123.039 122.820 -0.259 0.000 1.845 350 A HA -0.088 4.232 4.320 0.001 0.000 0.215 350 A C 2.372 179.934 177.584 -0.036 0.000 1.195 350 A CA 2.090 54.033 52.037 -0.156 0.000 0.616 350 A CB -1.224 17.547 19.000 -0.382 0.000 0.832 350 A HN 0.518 nan 8.150 nan 0.000 0.443 351 A N -0.910 121.854 122.820 -0.094 0.000 2.032 351 A HA -0.210 4.110 4.320 0.001 0.000 0.221 351 A C 2.176 179.721 177.584 -0.066 0.000 1.165 351 A CA 2.300 54.296 52.037 -0.067 0.000 0.645 351 A CB -0.426 18.530 19.000 -0.073 0.000 0.807 351 A HN 0.448 nan 8.150 nan 0.000 0.453 352 R N 0.302 120.745 120.500 -0.094 0.000 2.093 352 R HA -0.022 4.319 4.340 0.001 0.000 0.224 352 R C 0.385 176.674 176.300 -0.018 0.000 1.101 352 R CA 1.205 57.254 56.100 -0.085 0.000 0.979 352 R CB -0.324 29.913 30.300 -0.105 0.000 0.877 352 R HN 0.392 nan 8.270 nan 0.000 0.441 353 D N 0.839 121.283 120.400 0.074 0.000 2.370 353 D HA -0.041 4.600 4.640 0.001 0.000 0.256 353 D C -0.066 176.255 176.300 0.036 0.000 1.197 353 D CA 0.267 54.312 54.000 0.075 0.000 0.922 353 D CB -0.179 40.724 40.800 0.170 0.000 0.911 353 D HN 0.027 nan 8.370 nan 0.000 0.517 354 R N -0.457 120.046 120.500 0.005 0.000 3.484 354 R HA -0.224 4.116 4.340 0.001 0.000 0.260 354 R C 0.321 176.631 176.300 0.017 0.000 1.053 354 R CA 0.815 56.914 56.100 -0.001 0.000 0.703 354 R CB -2.196 28.099 30.300 -0.008 0.000 1.089 354 R HN 0.200 nan 8.270 nan 0.000 0.459 355 A N 0.704 123.546 122.820 0.037 0.000 3.074 355 A HA 0.553 4.873 4.320 0.001 0.000 0.251 355 A C 0.638 178.232 177.584 0.016 0.000 1.695 355 A CA 0.362 52.429 52.037 0.050 0.000 1.343 355 A CB -0.630 18.441 19.000 0.118 0.000 1.078 355 A HN 1.193 nan 8.150 nan 0.000 0.644 356 A N 0.792 123.616 122.820 0.005 0.000 1.935 356 A HA -0.077 4.243 4.320 0.001 0.000 0.488 356 A C 0.265 177.839 177.584 -0.016 0.000 0.501 356 A CA 0.694 52.728 52.037 -0.005 0.000 0.379 356 A CB -0.664 18.335 19.000 -0.002 0.000 2.852 356 A HN 1.057 nan 8.150 nan 0.000 0.390 357 K N 2.756 123.146 120.400 -0.016 0.000 2.144 357 K HA 0.650 4.971 4.320 0.001 0.000 0.270 357 K C -0.234 176.357 176.600 -0.015 0.000 1.005 357 K CA -0.454 55.822 56.287 -0.019 0.000 0.932 357 K CB 0.997 33.489 32.500 -0.014 0.000 1.021 357 K HN 0.826 nan 8.250 nan 0.000 0.462 358 L N 0.000 121.214 121.223 -0.015 0.000 2.949 358 L HA 0.000 4.340 4.340 0.001 0.000 0.249 358 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 358 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502