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 3b74_1_A DATA FIRST_RESID 4 DATA SEQUENCE SILDTYPQIC SPNALPGTPG NLTKEQEEAL LQFRSILLEK NYKERLDDST DATA SEQUENCE LLRFLRARKF DINASVEMFV ETERWREEYG ANTIIEDYEN NKEAEDKERI DATA SEQUENCE KLAKMYPQYY HHVDKDGRPL YFEELGGINL KKMYKITTEK QMLRNLVKEY DATA SEQUENCE ELFATYRVPA CSRRAGYLIE TSCTVLDLKG ISLSNAYHVL SYIKDVADIS DATA SEQUENCE QNYYPERMGK FYIIHSPFGF STMFKMVKPF LDPVTVSKIF ILGSSYKKEL DATA SEQUENCE LKQIPIENLP VKYGGTSVLH NPNDKFYYSD IGPWRDPRYI GPEGEIPNIF DATA SEQUENCE GKFTVTS 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.622 174.600 0.037 0.000 1.055 4 S CA 0.000 58.215 58.200 0.026 0.000 1.107 4 S CB 0.000 63.212 63.200 0.020 0.000 0.593 5 I N 0.957 121.563 120.570 0.060 0.000 2.394 5 I HA -0.016 4.156 4.170 0.003 0.000 0.251 5 I C 1.745 177.930 176.117 0.114 0.000 1.136 5 I CA 1.011 62.376 61.300 0.109 0.000 1.425 5 I CB -0.320 37.761 38.000 0.135 0.000 1.079 5 I HN 0.712 nan 8.210 nan 0.000 0.425 6 L N 0.493 121.727 121.223 0.018 0.000 2.351 6 L HA -0.246 4.096 4.340 0.003 0.000 0.220 6 L C 1.810 178.526 176.870 -0.257 0.000 1.127 6 L CA 1.095 55.807 54.840 -0.213 0.000 0.786 6 L CB -0.707 41.267 42.059 -0.142 0.000 0.914 6 L HN 0.357 nan 8.230 nan 0.000 0.443 7 D N -0.719 119.628 120.400 -0.088 0.000 2.349 7 D HA -0.055 4.587 4.640 0.003 0.000 0.215 7 D C 1.644 177.938 176.300 -0.009 0.000 1.016 7 D CA 1.122 55.088 54.000 -0.055 0.000 0.870 7 D CB 0.419 41.210 40.800 -0.015 0.000 0.917 7 D HN 0.366 nan 8.370 nan 0.000 0.524 8 T N -2.226 112.358 114.554 0.050 0.000 3.069 8 T HA 0.112 4.463 4.350 0.003 0.000 0.252 8 T C 0.343 175.184 174.700 0.235 0.000 1.053 8 T CA -0.464 61.716 62.100 0.134 0.000 0.964 8 T CB -0.197 68.768 68.868 0.162 0.000 1.005 8 T HN 0.123 nan 8.240 nan 0.000 0.532 9 Y N -2.208 118.115 120.300 0.039 0.000 2.581 9 Y HA 0.737 5.289 4.550 0.003 0.000 0.337 9 Y C -3.454 172.473 175.900 0.044 0.000 1.108 9 Y CA -3.620 54.504 58.100 0.040 0.000 1.033 9 Y CB 0.152 38.632 38.460 0.034 0.000 1.318 9 Y HN -0.247 nan 8.280 nan 0.000 0.459 10 P HA 0.029 nan 4.420 nan 0.000 0.261 10 P C -0.214 177.093 177.300 0.012 0.000 1.173 10 P CA 0.377 63.527 63.100 0.083 0.000 0.760 10 P CB 0.607 32.397 31.700 0.151 0.000 0.783 11 Q N 1.946 121.731 119.800 -0.026 0.000 2.194 11 Q HA 0.251 4.593 4.340 0.003 0.000 0.214 11 Q C 0.437 176.464 176.000 0.046 0.000 0.838 11 Q CA 0.118 55.900 55.803 -0.035 0.000 0.972 11 Q CB 0.131 28.813 28.738 -0.093 0.000 1.131 11 Q HN 0.574 nan 8.270 nan 0.000 0.498 12 I N -3.164 117.456 120.570 0.082 0.000 2.545 12 I HA 0.530 4.701 4.170 0.003 0.000 0.292 12 I C -0.066 176.132 176.117 0.134 0.000 1.040 12 I CA -1.050 60.305 61.300 0.092 0.000 1.068 12 I CB 1.623 39.665 38.000 0.070 0.000 1.251 12 I HN -0.290 nan 8.210 nan 0.000 0.424 13 C N 2.570 121.935 119.300 0.109 0.000 2.633 13 C HA 0.307 4.769 4.460 0.003 0.000 0.345 13 C C 1.401 176.369 174.990 -0.037 0.000 1.384 13 C CA -0.100 58.973 59.018 0.091 0.000 2.418 13 C CB 1.045 28.819 27.740 0.058 0.000 2.425 13 C HN 0.926 nan 8.230 nan 0.000 0.705 14 S N 2.270 117.769 115.700 -0.336 0.000 2.563 14 S HA 0.056 4.527 4.470 0.003 0.000 0.284 14 S C -0.923 173.545 174.600 -0.221 0.000 1.331 14 S CA -0.563 57.304 58.200 -0.554 0.000 1.047 14 S CB 0.521 63.100 63.200 -1.036 0.000 0.859 14 S HN 0.668 nan 8.310 nan 0.000 0.514 15 P HA -0.027 nan 4.420 nan 0.000 0.230 15 P C 0.053 177.312 177.300 -0.068 0.000 1.158 15 P CA 0.786 63.845 63.100 -0.068 0.000 0.769 15 P CB -0.029 31.648 31.700 -0.037 0.000 0.807 16 N N -0.303 118.334 118.700 -0.105 0.000 2.279 16 N HA 0.216 4.958 4.740 0.003 0.000 0.226 16 N C 0.577 176.046 175.510 -0.069 0.000 1.126 16 N CA -0.088 52.918 53.050 -0.073 0.000 0.846 16 N CB 0.465 38.913 38.487 -0.065 0.000 1.050 16 N HN 0.132 nan 8.380 nan 0.000 0.502 17 A N 0.190 122.964 122.820 -0.076 0.000 2.246 17 A HA 0.545 4.866 4.320 0.003 0.000 0.291 17 A C 0.593 178.175 177.584 -0.004 0.000 1.103 17 A CA -0.499 51.513 52.037 -0.041 0.000 0.844 17 A CB 0.467 19.442 19.000 -0.042 0.000 1.136 17 A HN 0.222 nan 8.150 nan 0.000 0.500 18 L N 1.246 122.481 121.223 0.020 0.000 2.492 18 L HA 0.169 4.511 4.340 0.003 0.000 0.280 18 L C -1.609 175.283 176.870 0.037 0.000 1.240 18 L CA -1.141 53.718 54.840 0.032 0.000 0.831 18 L CB -0.006 42.080 42.059 0.045 0.000 1.100 18 L HN 0.534 nan 8.230 nan 0.000 0.505 19 P HA 0.048 nan 4.420 nan 0.000 0.271 19 P C 0.517 177.866 177.300 0.081 0.000 1.218 19 P CA 0.423 63.544 63.100 0.034 0.000 0.780 19 P CB 1.017 32.726 31.700 0.014 0.000 0.901 20 G N 1.004 109.858 108.800 0.090 0.000 2.176 20 G HA2 -0.195 3.767 3.960 0.003 0.000 0.253 20 G HA3 -0.195 3.767 3.960 0.003 0.000 0.253 20 G C 0.264 175.302 174.900 0.230 0.000 0.979 20 G CA 0.410 45.651 45.100 0.235 0.000 0.641 20 G HN 0.901 nan 8.290 nan 0.000 0.530 21 T N -0.909 113.726 114.554 0.135 0.000 2.918 21 T HA 0.626 4.978 4.350 0.003 0.000 0.283 21 T C -2.510 172.255 174.700 0.108 0.000 1.001 21 T CA -1.827 60.343 62.100 0.117 0.000 1.041 21 T CB 2.175 71.094 68.868 0.085 0.000 1.028 21 T HN 0.013 nan 8.240 nan 0.000 0.511 22 P HA 0.181 nan 4.420 nan 0.000 0.260 22 P C 1.171 178.515 177.300 0.073 0.000 1.172 22 P CA 1.458 64.616 63.100 0.097 0.000 0.760 22 P CB -0.095 31.666 31.700 0.101 0.000 0.773 23 G N 3.089 111.926 108.800 0.061 0.000 2.179 23 G HA2 -0.245 3.717 3.960 0.003 0.000 0.260 23 G HA3 -0.245 3.717 3.960 0.003 0.000 0.260 23 G C 0.489 175.407 174.900 0.030 0.000 0.977 23 G CA -0.208 44.918 45.100 0.043 0.000 0.641 23 G HN 0.586 nan 8.290 nan 0.000 0.533 24 N N 0.344 119.064 118.700 0.034 0.000 2.497 24 N HA 0.322 5.064 4.740 0.003 0.000 0.284 24 N C 0.303 175.819 175.510 0.011 0.000 1.459 24 N CA -0.008 53.053 53.050 0.017 0.000 0.899 24 N CB 0.513 39.009 38.487 0.015 0.000 1.316 24 N HN 0.416 nan 8.380 nan 0.000 0.500 25 L N 0.549 121.778 121.223 0.010 0.000 2.399 25 L HA 0.437 4.779 4.340 0.003 0.000 0.265 25 L C 1.383 178.223 176.870 -0.051 0.000 1.089 25 L CA -0.617 54.210 54.840 -0.021 0.000 0.802 25 L CB 0.949 43.013 42.059 0.007 0.000 1.180 25 L HN 0.077 nan 8.230 nan 0.000 0.454 26 T N -2.243 112.250 114.554 -0.103 0.000 2.810 26 T HA 0.175 4.526 4.350 0.003 0.000 0.277 26 T C 0.844 175.495 174.700 -0.082 0.000 0.973 26 T CA -0.621 61.422 62.100 -0.095 0.000 0.949 26 T CB 1.422 70.210 68.868 -0.132 0.000 1.075 26 T HN 0.483 nan 8.240 nan 0.000 0.537 27 K N 0.193 120.554 120.400 -0.064 0.000 2.025 27 K HA -0.068 4.254 4.320 0.003 0.000 0.207 27 K C 2.271 178.839 176.600 -0.054 0.000 1.049 27 K CA 1.748 58.008 56.287 -0.045 0.000 0.933 27 K CB -0.537 31.943 32.500 -0.033 0.000 0.714 27 K HN 0.816 nan 8.250 nan 0.000 0.438 28 E N -0.010 120.141 120.200 -0.081 0.000 2.110 28 E HA -0.231 4.121 4.350 0.003 0.000 0.193 28 E C 1.852 178.380 176.600 -0.120 0.000 0.988 28 E CA 1.190 57.538 56.400 -0.086 0.000 0.804 28 E CB 0.076 29.715 29.700 -0.102 0.000 0.745 28 E HN 0.429 nan 8.360 nan 0.000 0.458 29 Q N 0.073 119.737 119.800 -0.227 0.000 2.123 29 Q HA -0.138 4.204 4.340 0.003 0.000 0.199 29 Q C 2.036 178.029 176.000 -0.011 0.000 0.966 29 Q CA 1.131 56.735 55.803 -0.332 0.000 0.845 29 Q CB 0.038 28.408 28.738 -0.614 0.000 0.907 29 Q HN 0.311 nan 8.270 nan 0.000 0.439 30 E N 0.850 121.043 120.200 -0.012 0.000 2.077 30 E HA -0.207 4.145 4.350 0.003 0.000 0.193 30 E C 1.768 178.403 176.600 0.059 0.000 0.989 30 E CA 1.070 57.495 56.400 0.042 0.000 0.800 30 E CB 0.149 29.859 29.700 0.017 0.000 0.746 30 E HN 0.361 nan 8.360 nan 0.000 0.452 31 E N 0.213 120.434 120.200 0.035 0.000 2.106 31 E HA -0.162 4.190 4.350 0.003 0.000 0.192 31 E C 2.035 178.682 176.600 0.079 0.000 0.984 31 E CA 0.800 57.226 56.400 0.044 0.000 0.806 31 E CB -0.091 29.622 29.700 0.021 0.000 0.750 31 E HN 0.217 nan 8.360 nan 0.000 0.458 32 A N 1.420 124.304 122.820 0.106 0.000 1.902 32 A HA -0.184 4.137 4.320 0.003 0.000 0.217 32 A C 2.187 179.893 177.584 0.204 0.000 1.181 32 A CA 1.127 53.262 52.037 0.164 0.000 0.623 32 A CB -0.565 18.601 19.000 0.276 0.000 0.818 32 A HN 0.230 nan 8.150 nan 0.000 0.443 33 L N -0.116 121.245 121.223 0.229 0.000 2.012 33 L HA -0.132 4.209 4.340 0.003 0.000 0.210 33 L C 2.305 179.278 176.870 0.172 0.000 1.073 33 L CA 1.823 56.806 54.840 0.238 0.000 0.748 33 L CB -0.608 41.576 42.059 0.209 0.000 0.891 33 L HN 0.412 nan 8.230 nan 0.000 0.431 34 L N -0.933 120.356 121.223 0.110 0.000 2.046 34 L HA -0.240 4.102 4.340 0.003 0.000 0.208 34 L C 2.685 179.591 176.870 0.060 0.000 1.077 34 L CA 1.706 56.584 54.840 0.062 0.000 0.747 34 L CB -0.602 41.484 42.059 0.045 0.000 0.896 34 L HN 0.478 nan 8.230 nan 0.000 0.432 35 Q N -0.555 119.299 119.800 0.089 0.000 2.119 35 Q HA -0.225 4.116 4.340 0.003 0.000 0.201 35 Q C 2.225 178.301 176.000 0.126 0.000 0.972 35 Q CA 1.427 57.281 55.803 0.085 0.000 0.847 35 Q CB -0.059 28.730 28.738 0.085 0.000 0.903 35 Q HN 0.381 nan 8.270 nan 0.000 0.433 36 F N 1.418 121.345 119.950 -0.037 0.000 2.102 36 F HA -0.153 4.375 4.527 0.003 0.000 0.298 36 F C 2.321 178.035 175.800 -0.143 0.000 1.105 36 F CA 1.844 59.789 58.000 -0.090 0.000 1.239 36 F CB -0.443 38.502 39.000 -0.093 0.000 0.991 36 F HN -0.021 nan 8.300 nan 0.000 0.474 37 R N -0.390 119.989 120.500 -0.201 0.000 2.115 37 R HA -0.135 4.207 4.340 0.003 0.000 0.230 37 R C 2.557 178.730 176.300 -0.211 0.000 1.111 37 R CA 1.368 57.266 56.100 -0.338 0.000 0.976 37 R CB -0.579 29.606 30.300 -0.192 0.000 0.870 37 R HN 0.368 nan 8.270 nan 0.000 0.445 38 S N 0.310 115.952 115.700 -0.098 0.000 2.368 38 S HA -0.093 4.379 4.470 0.003 0.000 0.225 38 S C 1.901 176.465 174.600 -0.060 0.000 1.030 38 S CA 1.222 59.388 58.200 -0.058 0.000 0.999 38 S CB -0.150 63.040 63.200 -0.016 0.000 0.844 38 S HN 0.391 nan 8.310 nan 0.000 0.459 39 I N 1.195 121.731 120.570 -0.057 0.000 2.252 39 I HA -0.146 4.026 4.170 0.003 0.000 0.245 39 I C 2.183 178.264 176.117 -0.060 0.000 1.102 39 I CA 1.030 62.311 61.300 -0.032 0.000 1.385 39 I CB -0.325 37.686 38.000 0.018 0.000 1.064 39 I HN 0.308 nan 8.210 nan 0.000 0.414 40 L N -0.308 120.794 121.223 -0.201 0.000 2.093 40 L HA -0.208 4.133 4.340 0.003 0.000 0.208 40 L C 2.493 179.367 176.870 0.006 0.000 1.085 40 L CA 0.783 55.519 54.840 -0.173 0.000 0.755 40 L CB -0.445 41.224 42.059 -0.650 0.000 0.904 40 L HN 0.251 nan 8.230 nan 0.000 0.435 41 L N 0.084 121.262 121.223 -0.075 0.000 2.056 41 L HA -0.206 4.136 4.340 0.003 0.000 0.207 41 L C 2.576 179.434 176.870 -0.020 0.000 1.078 41 L CA 1.679 56.495 54.840 -0.039 0.000 0.749 41 L CB -0.806 41.218 42.059 -0.057 0.000 0.901 41 L HN 0.321 nan 8.230 nan 0.000 0.433 42 E N -0.276 119.915 120.200 -0.016 0.000 2.150 42 E HA -0.223 4.129 4.350 0.003 0.000 0.193 42 E C 1.673 178.268 176.600 -0.008 0.000 0.985 42 E CA 0.980 57.374 56.400 -0.011 0.000 0.814 42 E CB 0.089 29.787 29.700 -0.004 0.000 0.752 42 E HN 0.420 nan 8.360 nan 0.000 0.466 43 K N 0.078 120.492 120.400 0.024 0.000 2.487 43 K HA -0.004 4.318 4.320 0.003 0.000 0.192 43 K C 0.376 176.876 176.600 -0.166 0.000 1.027 43 K CA 0.473 56.764 56.287 0.006 0.000 1.054 43 K CB 0.089 32.706 32.500 0.195 0.000 0.824 43 K HN 0.091 nan 8.250 nan 0.000 0.510 44 N N -0.727 117.900 118.700 -0.121 0.000 2.937 44 N HA -0.176 4.565 4.740 0.003 0.000 0.248 44 N C -1.284 174.085 175.510 -0.235 0.000 1.069 44 N CA 0.447 53.394 53.050 -0.171 0.000 0.822 44 N CB -1.511 36.864 38.487 -0.187 0.000 1.122 44 N HN 0.173 nan 8.380 nan 0.000 0.554 45 Y N 0.421 120.704 120.300 -0.028 0.000 2.336 45 Y HA 0.312 4.864 4.550 0.003 0.000 0.331 45 Y C 1.801 177.688 175.900 -0.021 0.000 1.211 45 Y CA 0.398 58.498 58.100 0.001 0.000 1.346 45 Y CB 1.006 39.483 38.460 0.028 0.000 1.271 45 Y HN -0.008 nan 8.280 nan 0.000 0.538 46 K N -0.128 120.362 120.400 0.150 0.000 2.493 46 K HA 0.116 4.438 4.320 0.003 0.000 0.201 46 K C -0.130 176.524 176.600 0.091 0.000 1.355 46 K CA 0.037 56.371 56.287 0.077 0.000 0.953 46 K CB 0.561 33.084 32.500 0.037 0.000 1.316 46 K HN 0.535 nan 8.250 nan 0.000 0.522 47 E N 1.477 121.757 120.200 0.132 0.000 2.349 47 E HA 0.142 4.494 4.350 0.003 0.000 0.262 47 E C -0.490 176.214 176.600 0.172 0.000 1.088 47 E CA -0.037 56.437 56.400 0.124 0.000 0.899 47 E CB 0.887 30.652 29.700 0.109 0.000 1.044 47 E HN 0.086 nan 8.360 nan 0.000 0.420 48 R N 0.889 121.476 120.500 0.145 0.000 3.322 48 R HA -0.196 4.146 4.340 0.003 0.000 0.253 48 R C 0.336 176.749 176.300 0.188 0.000 0.987 48 R CA 0.179 56.391 56.100 0.186 0.000 0.666 48 R CB -1.866 28.555 30.300 0.201 0.000 1.072 48 R HN 0.391 nan 8.270 nan 0.000 0.447 49 L N 0.461 121.723 121.223 0.064 0.000 2.910 49 L HA 0.122 4.464 4.340 0.003 0.000 0.252 49 L C 0.900 177.750 176.870 -0.033 0.000 1.195 49 L CA -0.462 54.334 54.840 -0.073 0.000 1.003 49 L CB -0.076 41.903 42.059 -0.133 0.000 1.328 49 L HN 0.263 nan 8.230 nan 0.000 0.540 50 D N -1.045 119.378 120.400 0.037 0.000 2.357 50 D HA -0.046 4.596 4.640 0.003 0.000 0.242 50 D C 0.221 176.561 176.300 0.067 0.000 1.153 50 D CA -0.345 53.680 54.000 0.042 0.000 0.918 50 D CB 1.458 42.292 40.800 0.057 0.000 1.181 50 D HN -0.079 nan 8.370 nan 0.000 0.435 51 D N 0.508 120.945 120.400 0.062 0.000 2.116 51 D HA -0.218 4.424 4.640 0.003 0.000 0.193 51 D C 1.812 178.190 176.300 0.130 0.000 0.998 51 D CA 1.551 55.606 54.000 0.092 0.000 0.836 51 D CB -0.504 40.343 40.800 0.078 0.000 0.951 51 D HN 0.469 nan 8.370 nan 0.000 0.449 52 S N -0.267 115.510 115.700 0.129 0.000 2.359 52 S HA -0.194 4.278 4.470 0.003 0.000 0.223 52 S C 2.077 176.795 174.600 0.197 0.000 1.039 52 S CA 2.297 60.592 58.200 0.159 0.000 1.042 52 S CB -0.445 62.857 63.200 0.169 0.000 0.915 52 S HN 0.250 nan 8.310 nan 0.000 0.439 53 T N 3.061 117.751 114.554 0.228 0.000 2.674 53 T HA 0.002 4.353 4.350 0.003 0.000 0.265 53 T C 1.823 176.794 174.700 0.451 0.000 1.039 53 T CA 1.590 63.890 62.100 0.333 0.000 1.150 53 T CB -0.522 68.550 68.868 0.339 0.000 0.864 53 T HN 0.323 nan 8.240 nan 0.000 0.427 54 L N 0.459 121.883 121.223 0.334 0.000 2.042 54 L HA -0.073 4.268 4.340 0.003 0.000 0.210 54 L C 2.542 179.636 176.870 0.373 0.000 1.076 54 L CA 1.265 56.351 54.840 0.410 0.000 0.749 54 L CB -0.708 41.477 42.059 0.210 0.000 0.893 54 L HN 0.266 nan 8.230 nan 0.000 0.432 55 L N -0.741 120.613 121.223 0.218 0.000 2.201 55 L HA -0.162 4.180 4.340 0.003 0.000 0.212 55 L C 2.841 179.719 176.870 0.013 0.000 1.105 55 L CA 0.932 55.825 54.840 0.088 0.000 0.775 55 L CB -0.414 41.730 42.059 0.141 0.000 0.913 55 L HN 0.220 nan 8.230 nan 0.000 0.440 56 R N -0.746 119.809 120.500 0.092 0.000 2.075 56 R HA -0.135 4.207 4.340 0.003 0.000 0.232 56 R C 2.273 178.480 176.300 -0.156 0.000 1.126 56 R CA 1.431 57.511 56.100 -0.032 0.000 0.963 56 R CB -0.344 29.932 30.300 -0.040 0.000 0.858 56 R HN 0.216 nan 8.270 nan 0.000 0.435 57 F N 0.859 120.791 119.950 -0.031 0.000 2.146 57 F HA -0.118 4.411 4.527 0.004 0.000 0.298 57 F C 2.256 177.875 175.800 -0.301 0.000 1.096 57 F CA 1.070 59.021 58.000 -0.081 0.000 1.275 57 F CB -0.373 38.701 39.000 0.123 0.000 1.008 57 F HN -0.077 nan 8.300 nan 0.000 0.480 58 L N -0.454 120.588 121.223 -0.302 0.000 2.046 58 L HA -0.222 4.120 4.340 0.003 0.000 0.208 58 L C 2.608 179.000 176.870 -0.797 0.000 1.077 58 L CA 1.378 55.758 54.840 -0.767 0.000 0.747 58 L CB -0.539 40.820 42.059 -1.166 0.000 0.896 58 L HN 0.042 nan 8.230 nan 0.000 0.432 59 R N -0.189 119.967 120.500 -0.574 0.000 2.081 59 R HA -0.131 4.211 4.340 0.003 0.000 0.235 59 R C 2.326 178.513 176.300 -0.188 0.000 1.131 59 R CA 1.343 57.273 56.100 -0.283 0.000 0.960 59 R CB -0.526 29.715 30.300 -0.099 0.000 0.856 59 R HN 0.345 nan 8.270 nan 0.000 0.436 60 A N 0.833 123.527 122.820 -0.210 0.000 2.125 60 A HA -0.093 4.229 4.320 0.003 0.000 0.219 60 A C 1.520 179.012 177.584 -0.154 0.000 1.156 60 A CA 1.129 53.056 52.037 -0.184 0.000 0.671 60 A CB 0.028 18.882 19.000 -0.244 0.000 0.794 60 A HN 0.078 nan 8.150 nan 0.000 0.459 61 R N -0.875 119.520 120.500 -0.174 0.000 2.629 61 R HA 0.173 4.515 4.340 0.003 0.000 0.386 61 R C -0.444 175.791 176.300 -0.109 0.000 1.071 61 R CA -0.033 55.986 56.100 -0.136 0.000 1.104 61 R CB -0.164 30.050 30.300 -0.144 0.000 1.370 61 R HN 0.587 nan 8.270 nan 0.000 0.574 62 K N 0.560 120.911 120.400 -0.082 0.000 3.077 62 K HA -0.221 4.101 4.320 0.003 0.000 0.264 62 K C -0.662 176.035 176.600 0.161 0.000 1.008 62 K CA 0.801 57.120 56.287 0.054 0.000 0.740 62 K CB -1.752 30.773 32.500 0.041 0.000 1.273 62 K HN 0.208 nan 8.250 nan 0.000 0.477 63 F N -1.311 118.585 119.950 -0.090 0.000 3.034 63 F HA -0.255 4.274 4.527 0.003 0.000 0.286 63 F C 0.723 176.455 175.800 -0.112 0.000 0.804 63 F CA 1.350 59.285 58.000 -0.108 0.000 1.161 63 F CB -0.925 38.033 39.000 -0.069 0.000 1.317 63 F HN 0.358 nan 8.300 nan 0.000 0.453 64 D N 1.725 122.104 120.400 -0.034 0.000 2.374 64 D HA 0.195 4.837 4.640 0.003 0.000 0.240 64 D C 1.306 177.537 176.300 -0.116 0.000 1.229 64 D CA -0.008 53.968 54.000 -0.041 0.000 0.895 64 D CB 0.225 41.000 40.800 -0.043 0.000 1.046 64 D HN 0.333 nan 8.370 nan 0.000 0.498 65 I N 3.196 123.710 120.570 -0.092 0.000 2.118 65 I HA -0.361 3.811 4.170 0.003 0.000 0.241 65 I C 1.992 178.051 176.117 -0.097 0.000 1.070 65 I CA 0.824 62.040 61.300 -0.140 0.000 1.327 65 I CB -0.244 37.742 38.000 -0.022 0.000 1.034 65 I HN 0.383 nan 8.210 nan 0.000 0.405 66 N N 1.129 119.811 118.700 -0.030 0.000 2.166 66 N HA -0.131 4.611 4.740 0.003 0.000 0.186 66 N C 1.856 177.361 175.510 -0.008 0.000 1.019 66 N CA 1.644 54.695 53.050 0.002 0.000 0.856 66 N CB -0.382 38.111 38.487 0.010 0.000 0.993 66 N HN 0.399 nan 8.380 nan 0.000 0.426 67 A N 0.332 123.128 122.820 -0.039 0.000 2.014 67 A HA 0.016 4.338 4.320 0.003 0.000 0.218 67 A C 2.405 179.963 177.584 -0.044 0.000 1.163 67 A CA 1.145 53.161 52.037 -0.035 0.000 0.652 67 A CB -0.294 18.677 19.000 -0.047 0.000 0.808 67 A HN 0.216 nan 8.150 nan 0.000 0.449 68 S N -0.663 114.958 115.700 -0.131 0.000 2.414 68 S HA -0.048 4.424 4.470 0.003 0.000 0.227 68 S C 1.821 176.445 174.600 0.040 0.000 1.022 68 S CA 1.074 59.154 58.200 -0.200 0.000 0.958 68 S CB -0.157 62.595 63.200 -0.746 0.000 0.797 68 S HN 0.330 nan 8.310 nan 0.000 0.493 69 V N 2.320 122.308 119.914 0.124 0.000 2.358 69 V HA -0.169 3.952 4.120 0.003 0.000 0.246 69 V C 2.261 178.448 176.094 0.156 0.000 1.047 69 V CA 1.650 64.114 62.300 0.274 0.000 1.035 69 V CB -0.655 31.282 31.823 0.190 0.000 0.658 69 V HN 0.500 nan 8.190 nan 0.000 0.452 70 E N -0.312 119.948 120.200 0.100 0.000 2.085 70 E HA -0.298 4.054 4.350 0.003 0.000 0.194 70 E C 2.154 178.809 176.600 0.093 0.000 0.994 70 E CA 1.751 58.200 56.400 0.080 0.000 0.801 70 E CB -0.264 29.467 29.700 0.051 0.000 0.743 70 E HN 0.540 nan 8.360 nan 0.000 0.453 71 M N 0.111 119.783 119.600 0.119 0.000 2.175 71 M HA -0.142 4.340 4.480 0.003 0.000 0.264 71 M C 2.030 178.442 176.300 0.187 0.000 1.063 71 M CA 1.316 56.720 55.300 0.174 0.000 1.119 71 M CB -0.002 32.742 32.600 0.240 0.000 1.377 71 M HN 0.106 nan 8.290 nan 0.000 0.415 72 F N 0.053 119.934 119.950 -0.115 0.000 2.163 72 F HA -0.129 4.400 4.527 0.003 0.000 0.297 72 F C 1.801 177.383 175.800 -0.363 0.000 1.094 72 F CA 1.338 59.020 58.000 -0.531 0.000 1.290 72 F CB -0.326 38.284 39.000 -0.651 0.000 1.017 72 F HN -0.122 nan 8.300 nan 0.000 0.483 73 V N 0.339 120.234 119.914 -0.032 0.000 2.295 73 V HA -0.252 3.869 4.120 0.003 0.000 0.246 73 V C 2.412 178.502 176.094 -0.007 0.000 1.049 73 V CA 2.058 64.334 62.300 -0.040 0.000 1.024 73 V CB -0.600 31.273 31.823 0.084 0.000 0.648 73 V HN 0.252 nan 8.190 nan 0.000 0.447 74 E N 0.050 120.271 120.200 0.036 0.000 2.106 74 E HA -0.151 4.201 4.350 0.003 0.000 0.192 74 E C 2.350 179.006 176.600 0.093 0.000 0.984 74 E CA 1.691 58.144 56.400 0.089 0.000 0.806 74 E CB -0.580 29.195 29.700 0.125 0.000 0.750 74 E HN 0.592 nan 8.360 nan 0.000 0.458 75 T N 1.657 116.232 114.554 0.035 0.000 2.777 75 T HA -0.106 4.245 4.350 0.003 0.000 0.266 75 T C 1.577 176.217 174.700 -0.099 0.000 1.040 75 T CA 0.981 63.091 62.100 0.018 0.000 1.141 75 T CB 0.003 68.878 68.868 0.013 0.000 0.868 75 T HN 0.092 nan 8.240 nan 0.000 0.444 76 E N 1.322 121.372 120.200 -0.250 0.000 2.077 76 E HA -0.070 4.282 4.350 0.003 0.000 0.193 76 E C 2.493 179.077 176.600 -0.026 0.000 0.989 76 E CA 0.907 57.209 56.400 -0.164 0.000 0.800 76 E CB -0.219 29.412 29.700 -0.114 0.000 0.746 76 E HN 0.454 nan 8.360 nan 0.000 0.452 77 R N -0.351 120.160 120.500 0.019 0.000 2.080 77 R HA -0.174 4.168 4.340 0.003 0.000 0.236 77 R C 2.231 178.528 176.300 -0.005 0.000 1.137 77 R CA 1.566 57.685 56.100 0.032 0.000 0.943 77 R CB -0.674 29.665 30.300 0.064 0.000 0.846 77 R HN 0.268 nan 8.270 nan 0.000 0.431 78 W N 2.148 123.317 121.300 -0.218 0.000 2.335 78 W HA -0.192 4.469 4.660 0.002 0.000 0.311 78 W C 2.130 178.491 176.519 -0.264 0.000 1.213 78 W CA 1.447 58.578 57.345 -0.356 0.000 1.274 78 W CB -0.156 28.750 29.460 -0.924 0.000 1.148 78 W HN -0.077 nan 8.180 nan 0.000 0.498 79 R N -0.247 120.118 120.500 -0.224 0.000 2.091 79 R HA -0.219 4.122 4.340 0.003 0.000 0.238 79 R C 2.044 178.157 176.300 -0.311 0.000 1.136 79 R CA 1.846 57.735 56.100 -0.352 0.000 0.959 79 R CB -0.631 29.626 30.300 -0.073 0.000 0.856 79 R HN 0.162 nan 8.270 nan 0.000 0.437 80 E N 0.828 120.914 120.200 -0.190 0.000 2.046 80 E HA -0.157 4.195 4.350 0.003 0.000 0.190 80 E C 1.752 178.254 176.600 -0.164 0.000 0.982 80 E CA 1.319 57.639 56.400 -0.132 0.000 0.800 80 E CB 0.081 29.741 29.700 -0.068 0.000 0.756 80 E HN 0.136 nan 8.360 nan 0.000 0.449 81 E N -0.634 119.453 120.200 -0.187 0.000 2.107 81 E HA -0.160 4.192 4.350 0.003 0.000 0.191 81 E C 1.893 178.361 176.600 -0.220 0.000 0.982 81 E CA 0.825 57.127 56.400 -0.163 0.000 0.809 81 E CB -0.434 29.203 29.700 -0.105 0.000 0.756 81 E HN 0.419 nan 8.360 nan 0.000 0.459 82 Y N 0.324 120.277 120.300 -0.578 0.000 2.395 82 Y HA 0.079 4.630 4.550 0.002 0.000 0.293 82 Y C 1.335 176.993 175.900 -0.404 0.000 1.123 82 Y CA 1.513 59.248 58.100 -0.608 0.000 1.227 82 Y CB 0.413 38.113 38.460 -1.267 0.000 1.012 82 Y HN 0.160 nan 8.280 nan 0.000 0.552 83 G N -0.760 107.878 108.800 -0.269 0.000 2.134 83 G HA2 -0.255 3.707 3.960 0.003 0.000 0.209 83 G HA3 -0.255 3.707 3.960 0.003 0.000 0.209 83 G C 1.083 175.933 174.900 -0.083 0.000 0.993 83 G CA 0.251 45.242 45.100 -0.180 0.000 0.669 83 G HN 0.762 nan 8.290 nan 0.000 0.519 84 A N 0.321 123.087 122.820 -0.089 0.000 2.015 84 A HA 0.019 4.340 4.320 0.003 0.000 0.219 84 A C 2.099 179.717 177.584 0.056 0.000 1.163 84 A CA 1.975 54.033 52.037 0.034 0.000 0.646 84 A CB -0.325 18.660 19.000 -0.025 0.000 0.806 84 A HN 0.448 nan 8.150 nan 0.000 0.448 85 N N -0.153 118.548 118.700 0.001 0.000 2.453 85 N HA -0.080 4.661 4.740 0.003 0.000 0.183 85 N C 1.086 176.617 175.510 0.035 0.000 1.041 85 N CA 1.707 54.772 53.050 0.026 0.000 0.900 85 N CB -0.123 38.364 38.487 0.001 0.000 0.961 85 N HN 0.701 nan 8.380 nan 0.000 0.443 86 T N -3.451 111.119 114.554 0.028 0.000 3.275 86 T HA 0.303 4.655 4.350 0.003 0.000 0.298 86 T C 1.391 176.126 174.700 0.059 0.000 0.988 86 T CA -0.402 61.720 62.100 0.037 0.000 0.936 86 T CB -0.342 68.533 68.868 0.011 0.000 1.159 86 T HN -0.007 nan 8.240 nan 0.000 0.519 87 I N 0.980 121.598 120.570 0.080 0.000 2.286 87 I HA -0.018 4.154 4.170 0.003 0.000 0.248 87 I C 1.959 178.170 176.117 0.155 0.000 1.115 87 I CA 1.344 62.709 61.300 0.107 0.000 1.392 87 I CB 0.018 38.099 38.000 0.136 0.000 1.065 87 I HN 0.303 nan 8.210 nan 0.000 0.418 88 I N 0.343 121.012 120.570 0.164 0.000 2.252 88 I HA -0.279 3.893 4.170 0.003 0.000 0.245 88 I C 2.493 178.740 176.117 0.217 0.000 1.102 88 I CA 1.317 62.754 61.300 0.229 0.000 1.385 88 I CB -0.547 37.586 38.000 0.221 0.000 1.064 88 I HN 0.307 nan 8.210 nan 0.000 0.414 89 E N 1.272 121.554 120.200 0.136 0.000 2.051 89 E HA -0.268 4.084 4.350 0.003 0.000 0.192 89 E C 1.629 178.267 176.600 0.064 0.000 0.991 89 E CA 1.704 58.155 56.400 0.085 0.000 0.799 89 E CB 0.072 29.808 29.700 0.059 0.000 0.748 89 E HN 0.407 nan 8.360 nan 0.000 0.449 90 D N -0.295 120.151 120.400 0.077 0.000 2.117 90 D HA -0.179 4.463 4.640 0.003 0.000 0.197 90 D C 1.750 178.098 176.300 0.079 0.000 0.987 90 D CA 0.987 55.022 54.000 0.058 0.000 0.829 90 D CB -0.558 40.273 40.800 0.051 0.000 0.961 90 D HN 0.319 nan 8.370 nan 0.000 0.460 91 Y N 2.070 122.384 120.300 0.023 0.000 2.128 91 Y HA -0.195 4.357 4.550 0.004 0.000 0.284 91 Y C 2.008 177.919 175.900 0.018 0.000 1.154 91 Y CA 1.746 59.860 58.100 0.022 0.000 1.149 91 Y CB -0.410 38.068 38.460 0.029 0.000 0.976 91 Y HN -0.038 nan 8.280 nan 0.000 0.505 92 E N -0.098 119.928 120.200 -0.290 0.000 2.118 92 E HA -0.224 4.127 4.350 0.003 0.000 0.195 92 E C 1.652 178.112 176.600 -0.233 0.000 0.992 92 E CA 1.196 57.382 56.400 -0.357 0.000 0.804 92 E CB -0.234 29.398 29.700 -0.112 0.000 0.741 92 E HN 0.481 nan 8.360 nan 0.000 0.458 93 N N 0.669 119.296 118.700 -0.123 0.000 2.571 93 N HA -0.088 4.654 4.740 0.003 0.000 0.189 93 N C 0.463 175.924 175.510 -0.082 0.000 1.154 93 N CA 0.638 53.640 53.050 -0.079 0.000 0.907 93 N CB 0.149 38.615 38.487 -0.036 0.000 0.977 93 N HN 0.073 nan 8.380 nan 0.000 0.449 94 N N -0.187 118.439 118.700 -0.122 0.000 2.471 94 N HA 0.101 4.843 4.740 0.003 0.000 0.270 94 N C 0.817 176.248 175.510 -0.132 0.000 1.490 94 N CA -0.116 52.885 53.050 -0.082 0.000 0.850 94 N CB 0.370 38.845 38.487 -0.020 0.000 1.411 94 N HN -0.122 nan 8.380 nan 0.000 0.488 95 K N 0.371 120.607 120.400 -0.274 0.000 2.020 95 K HA -0.163 4.159 4.320 0.003 0.000 0.212 95 K C 1.272 177.811 176.600 -0.102 0.000 1.050 95 K CA 1.460 57.529 56.287 -0.363 0.000 0.929 95 K CB 0.085 32.344 32.500 -0.402 0.000 0.714 95 K HN 0.196 nan 8.250 nan 0.000 0.443 96 E N -0.088 120.074 120.200 -0.064 0.000 2.086 96 E HA -0.273 4.079 4.350 0.003 0.000 0.205 96 E C 1.910 178.530 176.600 0.033 0.000 1.027 96 E CA 1.768 58.165 56.400 -0.006 0.000 0.830 96 E CB -0.303 29.390 29.700 -0.011 0.000 0.751 96 E HN 0.488 nan 8.360 nan 0.000 0.456 97 A N 1.279 124.117 122.820 0.029 0.000 1.897 97 A HA -0.161 4.161 4.320 0.003 0.000 0.215 97 A C 1.989 179.627 177.584 0.089 0.000 1.181 97 A CA 1.223 53.292 52.037 0.054 0.000 0.620 97 A CB -0.275 18.749 19.000 0.041 0.000 0.821 97 A HN 0.141 nan 8.150 nan 0.000 0.443 98 E N 0.603 120.873 120.200 0.117 0.000 2.077 98 E HA -0.189 4.163 4.350 0.003 0.000 0.193 98 E C 1.369 178.089 176.600 0.200 0.000 0.989 98 E CA 1.383 57.897 56.400 0.190 0.000 0.800 98 E CB -0.471 29.442 29.700 0.356 0.000 0.746 98 E HN 0.554 nan 8.360 nan 0.000 0.452 99 D N 0.937 121.461 120.400 0.207 0.000 2.178 99 D HA -0.108 4.534 4.640 0.003 0.000 0.201 99 D C 1.840 178.252 176.300 0.187 0.000 0.980 99 D CA 0.881 55.002 54.000 0.202 0.000 0.842 99 D CB -0.091 40.818 40.800 0.182 0.000 0.948 99 D HN 0.171 nan 8.370 nan 0.000 0.472 100 K N 0.592 121.081 120.400 0.148 0.000 2.026 100 K HA -0.116 4.206 4.320 0.003 0.000 0.208 100 K C 2.098 178.774 176.600 0.126 0.000 1.048 100 K CA 0.925 57.293 56.287 0.134 0.000 0.929 100 K CB -0.014 32.547 32.500 0.102 0.000 0.713 100 K HN 0.202 nan 8.250 nan 0.000 0.439 101 E N 0.271 120.542 120.200 0.118 0.000 2.077 101 E HA -0.197 4.154 4.350 0.003 0.000 0.193 101 E C 2.092 178.768 176.600 0.126 0.000 0.989 101 E CA 0.874 57.338 56.400 0.106 0.000 0.800 101 E CB 0.008 29.766 29.700 0.097 0.000 0.746 101 E HN 0.047 nan 8.360 nan 0.000 0.452 102 R N 1.181 121.775 120.500 0.157 0.000 2.081 102 R HA -0.067 4.275 4.340 0.003 0.000 0.235 102 R C 1.962 178.435 176.300 0.287 0.000 1.131 102 R CA 1.161 57.382 56.100 0.202 0.000 0.960 102 R CB -0.433 29.976 30.300 0.181 0.000 0.856 102 R HN 0.187 nan 8.270 nan 0.000 0.436 103 I N 0.368 121.108 120.570 0.283 0.000 2.454 103 I HA -0.250 3.922 4.170 0.003 0.000 0.254 103 I C 1.851 178.062 176.117 0.156 0.000 1.156 103 I CA 1.258 62.724 61.300 0.276 0.000 1.433 103 I CB -0.174 37.913 38.000 0.144 0.000 1.082 103 I HN 0.148 nan 8.210 nan 0.000 0.432 104 K N 0.239 120.703 120.400 0.107 0.000 2.155 104 K HA -0.115 4.206 4.320 0.003 0.000 0.203 104 K C 1.891 178.503 176.600 0.020 0.000 1.052 104 K CA 1.083 57.399 56.287 0.049 0.000 0.948 104 K CB -0.001 32.528 32.500 0.048 0.000 0.728 104 K HN 0.159 nan 8.250 nan 0.000 0.448 105 L N 0.201 121.456 121.223 0.054 0.000 2.416 105 L HA 0.151 4.492 4.340 0.003 0.000 0.216 105 L C 1.970 178.835 176.870 -0.008 0.000 1.098 105 L CA 0.566 55.429 54.840 0.038 0.000 0.840 105 L CB -0.133 41.981 42.059 0.092 0.000 0.981 105 L HN 0.043 nan 8.230 nan 0.000 0.462 106 A N -0.085 122.737 122.820 0.003 0.000 1.884 106 A HA -0.344 3.978 4.320 0.003 0.000 0.219 106 A C 2.408 179.669 177.584 -0.539 0.000 1.197 106 A CA 2.425 54.390 52.037 -0.120 0.000 0.637 106 A CB -0.600 18.385 19.000 -0.025 0.000 0.827 106 A HN 0.423 nan 8.150 nan 0.000 0.450 107 K N -1.225 118.665 120.400 -0.849 0.000 2.097 107 K HA -0.057 4.265 4.320 0.003 0.000 0.205 107 K C 2.133 178.355 176.600 -0.630 0.000 1.050 107 K CA 1.513 56.982 56.287 -1.364 0.000 0.938 107 K CB -0.198 31.686 32.500 -1.026 0.000 0.718 107 K HN 0.571 nan 8.250 nan 0.000 0.442 108 M N -0.406 119.003 119.600 -0.318 0.000 2.200 108 M HA -0.112 4.370 4.480 0.003 0.000 0.265 108 M C -0.176 176.112 176.300 -0.019 0.000 1.066 108 M CA 1.127 56.339 55.300 -0.146 0.000 1.127 108 M CB 0.356 32.905 32.600 -0.085 0.000 1.379 108 M HN 0.071 nan 8.290 nan 0.000 0.420 109 Y N 1.467 121.674 120.300 -0.156 0.000 2.662 109 Y HA 0.515 5.070 4.550 0.009 0.000 0.358 109 Y C -2.870 173.012 175.900 -0.029 0.000 1.041 109 Y CA -3.937 54.117 58.100 -0.076 0.000 1.184 109 Y CB 0.138 38.569 38.460 -0.049 0.000 1.114 109 Y HN 0.007 nan 8.280 nan 0.000 0.650 110 P HA 0.166 nan 4.420 nan 0.000 0.267 110 P C -1.208 176.100 177.300 0.013 0.000 1.209 110 P CA 0.591 63.736 63.100 0.075 0.000 0.763 110 P CB 0.454 32.276 31.700 0.203 0.000 0.816 111 Q N 3.322 123.160 119.800 0.064 0.000 2.295 111 Q HA 0.494 4.836 4.340 0.003 0.000 0.259 111 Q C -1.178 174.967 176.000 0.241 0.000 0.966 111 Q CA -0.737 55.005 55.803 -0.100 0.000 0.763 111 Q CB 1.722 30.372 28.738 -0.147 0.000 1.283 111 Q HN 0.512 nan 8.270 nan 0.000 0.445 112 Y N -0.937 119.315 120.300 -0.081 0.000 2.592 112 Y HA 0.570 5.120 4.550 0.000 0.000 0.334 112 Y C -1.855 174.188 175.900 0.238 0.000 1.136 112 Y CA -1.429 56.806 58.100 0.226 0.000 1.042 112 Y CB 0.739 39.375 38.460 0.293 0.000 1.325 112 Y HN 0.389 nan 8.280 nan 0.000 0.457 113 Y N 1.238 121.885 120.300 0.580 0.000 2.320 113 Y HA 0.531 5.084 4.550 0.005 0.000 0.324 113 Y C -0.218 176.137 175.900 0.758 0.000 1.190 113 Y CA -0.052 58.410 58.100 0.603 0.000 1.215 113 Y CB 1.295 40.101 38.460 0.577 0.000 1.221 113 Y HN 0.832 nan 8.280 nan 0.000 0.486 114 H N 3.390 122.896 119.070 0.726 0.000 3.059 114 H HA 0.288 4.847 4.556 0.004 0.000 0.302 114 H C -0.499 175.085 175.328 0.427 0.000 1.264 114 H CA -0.436 55.922 56.048 0.518 0.000 1.615 114 H CB -0.431 29.735 29.762 0.675 0.000 1.795 114 H HN 0.758 nan 8.280 nan 0.000 0.556 115 H N -0.010 119.124 119.070 0.107 0.000 1.452 115 H HA -0.202 4.356 4.556 0.003 0.000 0.090 115 H C -0.258 175.168 175.328 0.163 0.000 1.356 115 H CA 1.295 57.336 56.048 -0.011 0.000 1.901 115 H CB -1.392 28.307 29.762 -0.105 0.000 2.257 115 H HN 0.500 nan 8.280 nan 0.000 0.961 116 V N -0.718 119.359 119.914 0.273 0.000 3.160 116 V HA 0.591 4.713 4.120 0.003 0.000 0.310 116 V C 0.095 176.294 176.094 0.175 0.000 1.181 116 V CA -0.189 62.242 62.300 0.219 0.000 1.047 116 V CB 2.265 34.170 31.823 0.136 0.000 1.068 116 V HN 0.940 nan 8.190 nan 0.000 0.441 117 D N 0.327 120.822 120.400 0.160 0.000 2.478 117 D HA 0.289 4.930 4.640 0.003 0.000 0.274 117 D C 0.715 177.080 176.300 0.107 0.000 1.234 117 D CA -0.390 53.687 54.000 0.129 0.000 1.069 117 D CB 0.617 41.499 40.800 0.136 0.000 1.113 117 D HN 0.587 nan 8.370 nan 0.000 0.571 118 K N -1.053 119.403 120.400 0.094 0.000 2.283 118 K HA -0.055 4.266 4.320 0.003 0.000 0.202 118 K C 0.560 177.228 176.600 0.112 0.000 1.048 118 K CA 1.010 57.347 56.287 0.084 0.000 0.948 118 K CB 0.012 32.552 32.500 0.066 0.000 0.742 118 K HN 0.383 nan 8.250 nan 0.000 0.458 119 D N -0.703 119.782 120.400 0.141 0.000 2.349 119 D HA 0.043 4.685 4.640 0.003 0.000 0.214 119 D C 0.980 177.423 176.300 0.238 0.000 1.063 119 D CA 0.635 54.760 54.000 0.209 0.000 0.847 119 D CB 1.031 41.944 40.800 0.188 0.000 0.933 119 D HN 0.374 nan 8.370 nan 0.000 0.513 120 G N 1.775 110.661 108.800 0.143 0.000 2.159 120 G HA2 -0.275 3.687 3.960 0.003 0.000 0.227 120 G HA3 -0.275 3.687 3.960 0.003 0.000 0.227 120 G C 0.298 175.272 174.900 0.122 0.000 0.986 120 G CA -0.487 44.660 45.100 0.078 0.000 0.651 120 G HN 0.242 nan 8.290 nan 0.000 0.523 121 R N 0.801 121.409 120.500 0.180 0.000 2.543 121 R HA 0.377 4.719 4.340 0.003 0.000 0.277 121 R C -2.466 174.002 176.300 0.280 0.000 1.074 121 R CA -1.570 54.668 56.100 0.230 0.000 1.076 121 R CB 0.353 30.794 30.300 0.235 0.000 0.993 121 R HN 0.089 nan 8.270 nan 0.000 0.459 122 P HA -0.100 nan 4.420 nan 0.000 0.262 122 P C -0.854 176.740 177.300 0.489 0.000 1.182 122 P CA 0.018 63.432 63.100 0.523 0.000 0.761 122 P CB 0.421 32.419 31.700 0.497 0.000 0.795 123 L N 6.426 127.936 121.223 0.478 0.000 2.261 123 L HA 0.355 4.697 4.340 0.003 0.000 0.289 123 L C -1.153 175.796 176.870 0.131 0.000 1.059 123 L CA -0.559 54.416 54.840 0.226 0.000 0.816 123 L CB -0.564 41.639 42.059 0.241 0.000 1.191 123 L HN 0.254 nan 8.230 nan 0.000 0.431 124 Y N 5.524 125.602 120.300 -0.369 0.000 2.335 124 Y HA 0.622 5.175 4.550 0.004 0.000 0.338 124 Y C -1.339 174.047 175.900 -0.857 0.000 0.977 124 Y CA -0.915 56.796 58.100 -0.648 0.000 1.114 124 Y CB 1.013 39.072 38.460 -0.669 0.000 1.182 124 Y HN 0.502 nan 8.280 nan 0.000 0.463 125 F N 3.751 122.990 119.950 -1.184 0.000 2.508 125 F HA 0.558 5.085 4.527 0.001 0.000 0.325 125 F C -0.336 174.767 175.800 -1.161 0.000 1.090 125 F CA -0.809 56.533 58.000 -1.096 0.000 0.945 125 F CB 1.908 40.211 39.000 -1.161 0.000 1.156 125 F HN 0.366 nan 8.300 nan 0.000 0.463 126 E N 1.822 121.740 120.200 -0.470 0.000 2.290 126 E HA 0.330 4.681 4.350 0.003 0.000 0.274 126 E C -1.480 175.121 176.600 0.002 0.000 0.889 126 E CA -0.893 55.370 56.400 -0.228 0.000 0.760 126 E CB 2.722 32.349 29.700 -0.122 0.000 1.206 126 E HN 0.612 nan 8.360 nan 0.000 0.419 127 E N 2.694 122.970 120.200 0.127 0.000 2.191 127 E HA 0.211 4.563 4.350 0.003 0.000 0.263 127 E C -0.122 176.573 176.600 0.158 0.000 0.881 127 E CA -0.433 56.045 56.400 0.130 0.000 0.757 127 E CB 1.493 31.274 29.700 0.136 0.000 1.147 127 E HN 0.196 nan 8.360 nan 0.000 0.414 128 L N 2.020 123.284 121.223 0.069 0.000 2.616 128 L HA 0.179 4.521 4.340 0.003 0.000 0.229 128 L C 2.035 178.885 176.870 -0.034 0.000 1.110 128 L CA 0.681 55.518 54.840 -0.004 0.000 0.884 128 L CB -0.215 41.822 42.059 -0.036 0.000 1.115 128 L HN 0.790 nan 8.230 nan 0.000 0.481 129 G N -0.304 108.482 108.800 -0.023 0.000 2.448 129 G HA2 -0.168 3.793 3.960 0.003 0.000 0.219 129 G HA3 -0.168 3.793 3.960 0.003 0.000 0.219 129 G C 1.406 176.278 174.900 -0.046 0.000 1.127 129 G CA 0.730 45.805 45.100 -0.042 0.000 0.766 129 G HN 0.479 nan 8.290 nan 0.000 0.552 130 G N -0.276 108.499 108.800 -0.042 0.000 3.284 130 G HA2 0.357 4.319 3.960 0.003 0.000 0.236 130 G HA3 0.357 4.319 3.960 0.003 0.000 0.236 130 G C 0.343 175.206 174.900 -0.061 0.000 1.158 130 G CA -0.536 44.531 45.100 -0.055 0.000 0.774 130 G HN 0.360 nan 8.290 nan 0.000 0.545 131 I N 1.927 122.456 120.570 -0.069 0.000 2.452 131 I HA 0.070 4.242 4.170 0.003 0.000 0.287 131 I C -0.313 175.761 176.117 -0.072 0.000 1.079 131 I CA -0.386 60.858 61.300 -0.093 0.000 1.387 131 I CB 0.909 38.810 38.000 -0.164 0.000 1.404 131 I HN 0.020 nan 8.210 nan 0.000 0.522 132 N N 7.983 126.646 118.700 -0.061 0.000 2.546 132 N HA 0.204 4.946 4.740 0.003 0.000 0.238 132 N C 0.769 176.263 175.510 -0.026 0.000 0.984 132 N CA -0.319 52.708 53.050 -0.038 0.000 0.935 132 N CB 1.262 39.731 38.487 -0.030 0.000 1.122 132 N HN 0.635 nan 8.380 nan 0.000 0.510 133 L N 2.815 124.034 121.223 -0.007 0.000 2.021 133 L HA -0.239 4.103 4.340 0.003 0.000 0.215 133 L C 2.462 179.432 176.870 0.165 0.000 1.074 133 L CA 1.483 56.363 54.840 0.068 0.000 0.760 133 L CB -0.222 41.903 42.059 0.110 0.000 0.889 133 L HN 0.590 nan 8.230 nan 0.000 0.433 134 K N 0.576 121.030 120.400 0.091 0.000 2.044 134 K HA -0.232 4.090 4.320 0.003 0.000 0.210 134 K C 2.096 178.750 176.600 0.090 0.000 1.049 134 K CA 1.704 58.045 56.287 0.089 0.000 0.927 134 K CB 0.020 32.536 32.500 0.026 0.000 0.713 134 K HN 0.246 nan 8.250 nan 0.000 0.443 135 K N 0.030 120.455 120.400 0.041 0.000 2.217 135 K HA -0.110 4.211 4.320 0.003 0.000 0.202 135 K C 2.117 178.724 176.600 0.012 0.000 1.051 135 K CA 1.266 57.566 56.287 0.022 0.000 0.952 135 K CB -0.061 32.437 32.500 -0.003 0.000 0.736 135 K HN 0.250 nan 8.250 nan 0.000 0.453 136 M N -0.332 119.257 119.600 -0.018 0.000 2.200 136 M HA -0.121 4.361 4.480 0.003 0.000 0.265 136 M C 1.345 177.570 176.300 -0.125 0.000 1.066 136 M CA 1.539 56.778 55.300 -0.101 0.000 1.127 136 M CB 0.068 32.544 32.600 -0.207 0.000 1.379 136 M HN 0.035 nan 8.290 nan 0.000 0.420 137 Y N 0.153 120.446 120.300 -0.013 0.000 2.439 137 Y HA -0.121 4.426 4.550 -0.005 0.000 0.292 137 Y C 2.329 178.236 175.900 0.011 0.000 1.130 137 Y CA 1.341 59.443 58.100 0.003 0.000 1.254 137 Y CB -0.273 38.194 38.460 0.013 0.000 1.000 137 Y HN 0.255 nan 8.280 nan 0.000 0.554 138 K N 0.698 121.180 120.400 0.137 0.000 2.305 138 K HA -0.027 4.295 4.320 0.003 0.000 0.199 138 K C 1.543 178.177 176.600 0.057 0.000 1.047 138 K CA 1.291 57.631 56.287 0.088 0.000 0.976 138 K CB -0.083 32.455 32.500 0.064 0.000 0.765 138 K HN 0.529 nan 8.250 nan 0.000 0.474 139 I N -3.104 117.488 120.570 0.037 0.000 4.139 139 I HA 0.222 4.394 4.170 0.003 0.000 0.335 139 I C 0.263 176.396 176.117 0.026 0.000 1.327 139 I CA -0.356 60.962 61.300 0.029 0.000 1.112 139 I CB 1.203 39.216 38.000 0.021 0.000 1.058 139 I HN -0.131 nan 8.210 nan 0.000 0.396 140 T N 0.500 115.058 114.554 0.007 0.000 2.754 140 T HA 0.600 4.952 4.350 0.003 0.000 0.296 140 T C -0.679 174.018 174.700 -0.005 0.000 1.205 140 T CA 0.222 62.323 62.100 0.002 0.000 1.009 140 T CB 1.825 70.683 68.868 -0.016 0.000 1.368 140 T HN 0.400 nan 8.240 nan 0.000 0.509 141 T N -1.046 113.514 114.554 0.010 0.000 2.901 141 T HA 0.542 4.894 4.350 0.003 0.000 0.293 141 T C 0.743 175.461 174.700 0.031 0.000 1.084 141 T CA -0.681 61.446 62.100 0.045 0.000 1.008 141 T CB 1.758 70.684 68.868 0.096 0.000 1.170 141 T HN 0.610 nan 8.240 nan 0.000 0.509 142 E N 0.182 120.429 120.200 0.080 0.000 2.077 142 E HA -0.136 4.216 4.350 0.003 0.000 0.193 142 E C 1.819 178.569 176.600 0.250 0.000 0.989 142 E CA 0.894 57.386 56.400 0.153 0.000 0.800 142 E CB 0.013 29.877 29.700 0.274 0.000 0.746 142 E HN 0.440 nan 8.360 nan 0.000 0.452 143 K N 0.847 121.368 120.400 0.202 0.000 2.063 143 K HA -0.203 4.119 4.320 0.003 0.000 0.208 143 K C 2.096 178.813 176.600 0.195 0.000 1.048 143 K CA 1.082 57.493 56.287 0.205 0.000 0.928 143 K CB -0.348 32.243 32.500 0.152 0.000 0.713 143 K HN 0.223 nan 8.250 nan 0.000 0.442 144 Q N 0.315 120.203 119.800 0.146 0.000 2.050 144 Q HA -0.093 4.249 4.340 0.003 0.000 0.202 144 Q C 2.133 178.227 176.000 0.158 0.000 0.980 144 Q CA 1.529 57.407 55.803 0.125 0.000 0.840 144 Q CB 0.015 28.806 28.738 0.089 0.000 0.898 144 Q HN 0.263 nan 8.270 nan 0.000 0.424 145 M N -0.281 119.425 119.600 0.176 0.000 2.213 145 M HA -0.172 4.310 4.480 0.003 0.000 0.263 145 M C 1.847 178.332 176.300 0.308 0.000 1.062 145 M CA 0.739 56.176 55.300 0.229 0.000 1.105 145 M CB -0.043 32.673 32.600 0.193 0.000 1.385 145 M HN 0.234 nan 8.290 nan 0.000 0.417 146 L N -0.031 121.398 121.223 0.343 0.000 2.093 146 L HA -0.116 4.225 4.340 0.003 0.000 0.208 146 L C 2.540 179.608 176.870 0.329 0.000 1.085 146 L CA 1.658 56.686 54.840 0.314 0.000 0.755 146 L CB -0.883 41.366 42.059 0.317 0.000 0.904 146 L HN 0.199 nan 8.230 nan 0.000 0.435 147 R N -0.239 120.454 120.500 0.321 0.000 2.073 147 R HA -0.128 4.213 4.340 0.003 0.000 0.234 147 R C 1.951 178.374 176.300 0.205 0.000 1.134 147 R CA 1.229 57.510 56.100 0.301 0.000 0.952 147 R CB -0.884 29.523 30.300 0.179 0.000 0.850 147 R HN 0.431 nan 8.270 nan 0.000 0.433 148 N N 1.240 120.027 118.700 0.145 0.000 2.104 148 N HA -0.178 4.563 4.740 0.003 0.000 0.190 148 N C 1.771 177.307 175.510 0.042 0.000 1.024 148 N CA 0.876 53.967 53.050 0.068 0.000 0.853 148 N CB -0.413 38.116 38.487 0.070 0.000 1.008 148 N HN 0.119 nan 8.380 nan 0.000 0.424 149 L N 0.611 121.885 121.223 0.085 0.000 1.994 149 L HA -0.071 4.270 4.340 0.003 0.000 0.208 149 L C 1.970 178.835 176.870 -0.009 0.000 1.071 149 L CA 1.294 56.126 54.840 -0.013 0.000 0.745 149 L CB -0.566 41.527 42.059 0.057 0.000 0.892 149 L HN -0.093 nan 8.230 nan 0.000 0.431 150 V N 0.115 120.148 119.914 0.198 0.000 2.343 150 V HA -0.326 3.796 4.120 0.003 0.000 0.247 150 V C 2.663 178.884 176.094 0.212 0.000 1.051 150 V CA 2.208 64.701 62.300 0.322 0.000 1.036 150 V CB -0.810 31.301 31.823 0.481 0.000 0.654 150 V HN 0.560 nan 8.190 nan 0.000 0.451 151 K N 0.226 120.711 120.400 0.141 0.000 2.057 151 K HA -0.271 4.050 4.320 0.003 0.000 0.207 151 K C 2.176 178.781 176.600 0.008 0.000 1.049 151 K CA 1.943 58.272 56.287 0.070 0.000 0.931 151 K CB -0.144 32.346 32.500 -0.017 0.000 0.714 151 K HN 0.399 nan 8.250 nan 0.000 0.440 152 E N -0.037 120.122 120.200 -0.069 0.000 2.110 152 E HA -0.187 4.165 4.350 0.003 0.000 0.193 152 E C 1.620 178.155 176.600 -0.108 0.000 0.988 152 E CA 1.454 57.781 56.400 -0.122 0.000 0.804 152 E CB -0.377 29.197 29.700 -0.211 0.000 0.745 152 E HN 0.401 nan 8.360 nan 0.000 0.458 153 Y N 1.070 121.252 120.300 -0.197 0.000 2.224 153 Y HA -0.137 4.415 4.550 0.004 0.000 0.289 153 Y C 2.236 178.100 175.900 -0.061 0.000 1.146 153 Y CA 1.643 59.542 58.100 -0.335 0.000 1.182 153 Y CB -0.100 37.755 38.460 -1.009 0.000 0.983 153 Y HN 0.112 nan 8.280 nan 0.000 0.524 154 E N -0.117 120.190 120.200 0.177 0.000 2.046 154 E HA -0.132 4.219 4.350 0.003 0.000 0.190 154 E C 2.423 179.109 176.600 0.143 0.000 0.982 154 E CA 0.833 57.349 56.400 0.194 0.000 0.800 154 E CB -0.683 29.131 29.700 0.191 0.000 0.756 154 E HN 0.443 nan 8.360 nan 0.000 0.449 155 L N 0.135 121.431 121.223 0.121 0.000 2.083 155 L HA -0.162 4.180 4.340 0.003 0.000 0.209 155 L C 2.480 179.385 176.870 0.059 0.000 1.083 155 L CA 1.034 55.958 54.840 0.139 0.000 0.752 155 L CB -0.442 41.641 42.059 0.041 0.000 0.899 155 L HN 0.056 nan 8.230 nan 0.000 0.433 156 F N 0.792 120.670 119.950 -0.120 0.000 2.095 156 F HA -0.278 4.251 4.527 0.004 0.000 0.298 156 F C 2.399 178.145 175.800 -0.091 0.000 1.104 156 F CA 1.564 59.457 58.000 -0.178 0.000 1.232 156 F CB -0.164 38.758 39.000 -0.131 0.000 0.987 156 F HN -0.002 nan 8.300 nan 0.000 0.475 157 A N -0.822 122.085 122.820 0.145 0.000 1.929 157 A HA -0.128 4.194 4.320 0.003 0.000 0.216 157 A C 2.196 179.724 177.584 -0.093 0.000 1.176 157 A CA 1.990 54.066 52.037 0.064 0.000 0.628 157 A CB -1.412 17.719 19.000 0.218 0.000 0.816 157 A HN 0.516 nan 8.150 nan 0.000 0.444 158 T N -3.912 110.550 114.554 -0.154 0.000 3.035 158 T HA 0.048 4.400 4.350 0.003 0.000 0.259 158 T C 1.540 175.902 174.700 -0.562 0.000 1.078 158 T CA 1.288 63.169 62.100 -0.365 0.000 1.132 158 T CB -0.281 68.290 68.868 -0.494 0.000 0.900 158 T HN 0.413 nan 8.240 nan 0.000 0.480 159 Y N 0.557 120.768 120.300 -0.147 0.000 2.594 159 Y HA 0.498 5.049 4.550 0.003 0.000 0.283 159 Y C 2.775 178.552 175.900 -0.205 0.000 1.140 159 Y CA -0.340 57.671 58.100 -0.148 0.000 1.261 159 Y CB 0.115 38.498 38.460 -0.127 0.000 1.358 159 Y HN -0.015 nan 8.280 nan 0.000 0.513 160 R N -0.184 120.173 120.500 -0.238 0.000 2.066 160 R HA -0.077 4.265 4.340 0.003 0.000 0.232 160 R C 2.071 178.155 176.300 -0.361 0.000 1.131 160 R CA 1.454 57.340 56.100 -0.358 0.000 0.955 160 R CB -0.816 28.967 30.300 -0.863 0.000 0.851 160 R HN 0.129 nan 8.270 nan 0.000 0.432 161 V N 1.697 121.264 119.914 -0.578 0.000 2.287 161 V HA -0.167 3.954 4.120 0.003 0.000 0.248 161 V C -0.933 174.874 176.094 -0.478 0.000 1.053 161 V CA 1.929 63.940 62.300 -0.482 0.000 1.027 161 V CB -0.957 30.631 31.823 -0.390 0.000 0.646 161 V HN 0.223 nan 8.190 nan 0.000 0.447 162 P HA -0.124 nan 4.420 nan 0.000 0.216 162 P C 1.639 178.703 177.300 -0.393 0.000 1.153 162 P CA 1.943 64.438 63.100 -1.009 0.000 0.848 162 P CB -0.127 31.104 31.700 -0.782 0.000 0.787 163 A N -0.984 121.735 122.820 -0.169 0.000 1.855 163 A HA -0.194 4.128 4.320 0.003 0.000 0.215 163 A C 2.365 179.884 177.584 -0.108 0.000 1.191 163 A CA 1.717 53.746 52.037 -0.013 0.000 0.613 163 A CB -1.683 17.398 19.000 0.134 0.000 0.829 163 A HN 0.203 nan 8.150 nan 0.000 0.442 164 C N -0.401 118.840 119.300 -0.100 0.000 2.422 164 C HA -0.040 4.422 4.460 0.003 0.000 0.279 164 C C 3.243 178.116 174.990 -0.194 0.000 1.305 164 C CA 1.253 60.187 59.018 -0.141 0.000 1.757 164 C CB -1.279 26.442 27.740 -0.033 0.000 1.962 164 C HN 0.608 nan 8.230 nan 0.000 0.499 165 S N 0.338 115.951 115.700 -0.145 0.000 2.368 165 S HA -0.108 4.364 4.470 0.003 0.000 0.224 165 S C 1.993 176.543 174.600 -0.083 0.000 1.029 165 S CA 1.030 59.186 58.200 -0.074 0.000 0.988 165 S CB -0.254 63.016 63.200 0.115 0.000 0.838 165 S HN 0.627 nan 8.310 nan 0.000 0.462 166 R N 0.884 121.357 120.500 -0.045 0.000 2.092 166 R HA 0.018 4.360 4.340 0.003 0.000 0.231 166 R C 2.566 178.813 176.300 -0.089 0.000 1.119 166 R CA 1.058 57.180 56.100 0.037 0.000 0.970 166 R CB -0.208 30.196 30.300 0.173 0.000 0.864 166 R HN 0.300 nan 8.270 nan 0.000 0.440 167 R N 0.699 120.933 120.500 -0.444 0.000 2.073 167 R HA -0.031 4.310 4.340 0.003 0.000 0.229 167 R C 2.111 178.167 176.300 -0.407 0.000 1.120 167 R CA 1.318 56.949 56.100 -0.783 0.000 0.967 167 R CB -0.137 29.416 30.300 -1.245 0.000 0.862 167 R HN 0.187 nan 8.270 nan 0.000 0.436 168 A N -0.386 122.177 122.820 -0.427 0.000 1.969 168 A HA 0.102 4.423 4.320 0.003 0.000 0.218 168 A C 1.648 178.863 177.584 -0.615 0.000 1.169 168 A CA 1.366 53.046 52.037 -0.595 0.000 0.635 168 A CB -0.440 18.005 19.000 -0.924 0.000 0.810 168 A HN 0.634 nan 8.150 nan 0.000 0.445 169 G N -2.930 105.644 108.800 -0.378 0.000 2.176 169 G HA2 -0.226 3.736 3.960 0.003 0.000 0.232 169 G HA3 -0.226 3.736 3.960 0.003 0.000 0.232 169 G C 0.062 174.948 174.900 -0.023 0.000 0.986 169 G CA 0.620 45.638 45.100 -0.136 0.000 0.643 169 G HN 1.630 nan 8.290 nan 0.000 0.522 170 Y N -3.070 117.268 120.300 0.064 0.000 2.689 170 Y HA 0.735 5.287 4.550 0.003 0.000 0.333 170 Y C -0.339 175.621 175.900 0.101 0.000 1.208 170 Y CA -2.022 56.123 58.100 0.076 0.000 1.055 170 Y CB 0.616 39.113 38.460 0.062 0.000 1.304 170 Y HN 0.394 nan 8.280 nan 0.000 0.455 171 L N 3.070 124.519 121.223 0.376 0.000 2.513 171 L HA 0.278 4.619 4.340 0.003 0.000 0.272 171 L C -0.854 176.215 176.870 0.332 0.000 1.187 171 L CA 0.113 55.139 54.840 0.309 0.000 0.895 171 L CB -0.129 42.076 42.059 0.243 0.000 1.147 171 L HN 0.493 nan 8.230 nan 0.000 0.483 172 I N 5.639 126.351 120.570 0.237 0.000 2.378 172 I HA 0.247 4.419 4.170 0.003 0.000 0.291 172 I C 0.694 176.935 176.117 0.207 0.000 0.992 172 I CA 0.008 61.436 61.300 0.214 0.000 1.154 172 I CB 1.375 39.447 38.000 0.121 0.000 1.315 172 I HN 0.750 nan 8.210 nan 0.000 0.448 173 E N 2.740 123.092 120.200 0.253 0.000 2.514 173 E HA 0.069 4.421 4.350 0.003 0.000 0.215 173 E C 0.265 177.107 176.600 0.402 0.000 0.946 173 E CA 0.137 56.716 56.400 0.298 0.000 1.038 173 E CB 1.098 30.934 29.700 0.226 0.000 1.069 173 E HN 0.777 nan 8.360 nan 0.000 0.503 174 T N -1.236 113.545 114.554 0.379 0.000 2.831 174 T HA 0.584 4.936 4.350 0.003 0.000 0.287 174 T C -0.062 174.871 174.700 0.388 0.000 1.070 174 T CA -0.754 61.534 62.100 0.314 0.000 1.010 174 T CB 1.924 70.892 68.868 0.168 0.000 1.264 174 T HN -0.012 nan 8.240 nan 0.000 0.532 175 S N -0.989 114.831 115.700 0.201 0.000 2.677 175 S HA 0.670 5.142 4.470 0.003 0.000 0.304 175 S C -0.705 173.986 174.600 0.151 0.000 1.108 175 S CA -0.994 57.350 58.200 0.240 0.000 0.944 175 S CB 1.268 64.583 63.200 0.191 0.000 1.127 175 S HN 1.134 nan 8.310 nan 0.000 0.511 176 C N 2.440 121.830 119.300 0.150 0.000 2.271 176 C HA 0.740 5.202 4.460 0.003 0.000 0.323 176 C C -0.035 174.940 174.990 -0.025 0.000 1.245 176 C CA 0.009 59.081 59.018 0.090 0.000 1.548 176 C CB -0.792 27.022 27.740 0.124 0.000 2.214 176 C HN 0.904 nan 8.230 nan 0.000 0.477 177 T N 4.963 119.456 114.554 -0.102 0.000 2.824 177 T HA 0.555 4.907 4.350 0.003 0.000 0.280 177 T C -0.556 173.879 174.700 -0.443 0.000 0.995 177 T CA -0.302 61.622 62.100 -0.293 0.000 1.009 177 T CB 1.475 70.141 68.868 -0.336 0.000 0.955 177 T HN 0.515 nan 8.240 nan 0.000 0.452 178 V N 4.568 124.140 119.914 -0.570 0.000 2.376 178 V HA 0.396 4.518 4.120 0.003 0.000 0.287 178 V C -0.345 175.473 176.094 -0.460 0.000 1.015 178 V CA -0.762 61.244 62.300 -0.490 0.000 0.834 178 V CB 1.532 33.014 31.823 -0.568 0.000 1.001 178 V HN 0.725 nan 8.190 nan 0.000 0.428 179 L N 4.251 125.226 121.223 -0.415 0.000 2.264 179 L HA 0.487 4.829 4.340 0.003 0.000 0.287 179 L C -0.393 176.359 176.870 -0.198 0.000 1.039 179 L CA -0.277 54.401 54.840 -0.270 0.000 0.829 179 L CB 1.187 43.120 42.059 -0.211 0.000 1.211 179 L HN 0.637 nan 8.230 nan 0.000 0.427 180 D N 5.096 125.424 120.400 -0.121 0.000 2.380 180 D HA 0.158 4.799 4.640 0.003 0.000 0.230 180 D C 0.573 176.848 176.300 -0.041 0.000 1.154 180 D CA -0.114 53.855 54.000 -0.053 0.000 0.859 180 D CB 1.136 41.997 40.800 0.101 0.000 1.045 180 D HN 0.459 nan 8.370 nan 0.000 0.495 181 L N 3.205 124.369 121.223 -0.098 0.000 2.653 181 L HA 0.160 4.501 4.340 0.003 0.000 0.231 181 L C 1.109 177.921 176.870 -0.096 0.000 1.153 181 L CA -0.302 54.463 54.840 -0.126 0.000 0.933 181 L CB -0.236 41.658 42.059 -0.275 0.000 1.175 181 L HN 0.195 nan 8.230 nan 0.000 0.473 182 K N 1.175 121.532 120.400 -0.072 0.000 2.436 182 K HA 0.207 4.529 4.320 0.003 0.000 0.282 182 K C 1.151 177.679 176.600 -0.120 0.000 1.044 182 K CA 1.050 57.244 56.287 -0.155 0.000 1.028 182 K CB 0.266 32.540 32.500 -0.377 0.000 0.919 182 K HN 0.228 nan 8.250 nan 0.000 0.474 183 G N 3.638 112.376 108.800 -0.103 0.000 2.175 183 G HA2 -0.251 3.711 3.960 0.003 0.000 0.244 183 G HA3 -0.251 3.711 3.960 0.003 0.000 0.244 183 G C 0.190 175.062 174.900 -0.046 0.000 0.982 183 G CA 0.249 45.305 45.100 -0.072 0.000 0.641 183 G HN 0.758 nan 8.290 nan 0.000 0.527 184 I N -0.366 120.179 120.570 -0.042 0.000 2.834 184 I HA 0.803 4.975 4.170 0.003 0.000 0.305 184 I C 0.517 176.641 176.117 0.011 0.000 1.008 184 I CA -0.309 60.980 61.300 -0.017 0.000 1.273 184 I CB 1.781 39.772 38.000 -0.016 0.000 1.432 184 I HN 0.377 nan 8.210 nan 0.000 0.557 185 S N 4.119 119.838 115.700 0.032 0.000 2.449 185 S HA 0.453 4.925 4.470 0.003 0.000 0.310 185 S C 0.707 175.365 174.600 0.097 0.000 1.096 185 S CA -0.898 57.339 58.200 0.061 0.000 1.095 185 S CB 1.571 64.803 63.200 0.053 0.000 1.007 185 S HN 0.782 nan 8.310 nan 0.000 0.474 186 L N 2.577 123.879 121.223 0.130 0.000 2.081 186 L HA -0.153 4.189 4.340 0.003 0.000 0.212 186 L C 3.012 180.013 176.870 0.219 0.000 1.080 186 L CA 1.692 56.624 54.840 0.154 0.000 0.754 186 L CB -0.871 41.321 42.059 0.222 0.000 0.893 186 L HN 0.923 nan 8.230 nan 0.000 0.433 187 S N 0.467 116.306 115.700 0.233 0.000 2.368 187 S HA -0.245 4.227 4.470 0.003 0.000 0.226 187 S C 1.845 176.586 174.600 0.236 0.000 1.044 187 S CA 2.059 60.408 58.200 0.250 0.000 1.062 187 S CB -0.238 63.045 63.200 0.140 0.000 0.931 187 S HN 0.479 nan 8.310 nan 0.000 0.440 188 N N 1.648 120.437 118.700 0.148 0.000 2.166 188 N HA -0.018 4.724 4.740 0.003 0.000 0.186 188 N C 1.957 177.576 175.510 0.181 0.000 1.019 188 N CA 1.285 54.420 53.050 0.141 0.000 0.856 188 N CB -0.990 37.538 38.487 0.068 0.000 0.993 188 N HN 0.548 nan 8.380 nan 0.000 0.426 189 A N 0.663 123.555 122.820 0.120 0.000 1.892 189 A HA -0.196 4.126 4.320 0.003 0.000 0.218 189 A C 1.931 179.546 177.584 0.052 0.000 1.188 189 A CA 1.325 53.399 52.037 0.061 0.000 0.631 189 A CB -1.063 17.926 19.000 -0.018 0.000 0.822 189 A HN 0.301 nan 8.150 nan 0.000 0.447 190 Y N -1.137 119.255 120.300 0.154 0.000 2.224 190 Y HA -0.190 4.356 4.550 -0.007 0.000 0.289 190 Y C 2.412 178.395 175.900 0.139 0.000 1.146 190 Y CA 1.700 59.875 58.100 0.125 0.000 1.182 190 Y CB -0.830 37.690 38.460 0.099 0.000 0.983 190 Y HN 0.625 nan 8.280 nan 0.000 0.524 191 H N -0.333 118.876 119.070 0.232 0.000 2.456 191 H HA -0.081 4.484 4.556 0.015 0.000 0.296 191 H C 1.667 177.094 175.328 0.166 0.000 1.079 191 H CA 1.681 57.830 56.048 0.167 0.000 1.322 191 H CB 0.020 29.862 29.762 0.135 0.000 1.388 191 H HN 0.159 nan 8.280 nan 0.000 0.538 192 V N -1.527 118.528 119.914 0.234 0.000 3.342 192 V HA 0.150 4.272 4.120 0.003 0.000 0.322 192 V C 1.830 178.048 176.094 0.207 0.000 1.370 192 V CA 0.044 62.475 62.300 0.218 0.000 1.170 192 V CB -0.566 31.390 31.823 0.221 0.000 1.101 192 V HN 0.319 nan 8.190 nan 0.000 0.442 193 L N 1.611 122.935 121.223 0.168 0.000 2.013 193 L HA -0.193 4.149 4.340 0.003 0.000 0.212 193 L C 3.039 179.973 176.870 0.107 0.000 1.073 193 L CA 2.459 57.407 54.840 0.179 0.000 0.753 193 L CB -0.413 41.762 42.059 0.194 0.000 0.890 193 L HN 0.729 nan 8.230 nan 0.000 0.432 194 S N -1.255 114.484 115.700 0.066 0.000 2.400 194 S HA -0.297 4.175 4.470 0.003 0.000 0.232 194 S C 1.944 176.542 174.600 -0.004 0.000 1.025 194 S CA 1.312 59.509 58.200 -0.005 0.000 0.993 194 S CB -0.833 62.377 63.200 0.017 0.000 0.808 194 S HN 0.527 nan 8.310 nan 0.000 0.478 195 Y N 2.080 122.381 120.300 0.002 0.000 2.220 195 Y HA 0.157 4.710 4.550 0.005 0.000 0.291 195 Y C 1.942 177.837 175.900 -0.009 0.000 1.129 195 Y CA 0.992 59.103 58.100 0.017 0.000 1.161 195 Y CB -0.370 38.123 38.460 0.056 0.000 0.997 195 Y HN 0.236 nan 8.280 nan 0.000 0.522 196 I N 0.228 120.775 120.570 -0.039 0.000 2.361 196 I HA -0.260 3.912 4.170 0.003 0.000 0.251 196 I C 2.519 178.470 176.117 -0.277 0.000 1.133 196 I CA 1.195 62.452 61.300 -0.071 0.000 1.413 196 I CB -0.374 37.730 38.000 0.173 0.000 1.073 196 I HN 0.127 nan 8.210 nan 0.000 0.424 197 K N 0.903 121.005 120.400 -0.498 0.000 2.103 197 K HA -0.168 4.154 4.320 0.003 0.000 0.204 197 K C 1.489 177.744 176.600 -0.575 0.000 1.052 197 K CA 1.465 57.147 56.287 -1.008 0.000 0.945 197 K CB -0.186 31.704 32.500 -1.016 0.000 0.722 197 K HN 0.276 nan 8.250 nan 0.000 0.443 198 D N 0.413 120.570 120.400 -0.404 0.000 2.144 198 D HA -0.121 4.521 4.640 0.003 0.000 0.200 198 D C 2.001 178.123 176.300 -0.297 0.000 0.978 198 D CA 0.826 54.649 54.000 -0.294 0.000 0.833 198 D CB -0.050 40.622 40.800 -0.212 0.000 0.961 198 D HN -0.017 nan 8.370 nan 0.000 0.470 199 V N 1.644 121.325 119.914 -0.389 0.000 2.343 199 V HA -0.215 3.907 4.120 0.003 0.000 0.247 199 V C 2.592 178.579 176.094 -0.179 0.000 1.051 199 V CA 1.755 63.896 62.300 -0.265 0.000 1.036 199 V CB -0.792 30.866 31.823 -0.276 0.000 0.654 199 V HN 0.166 nan 8.190 nan 0.000 0.451 200 A N -0.236 122.457 122.820 -0.212 0.000 1.933 200 A HA -0.238 4.084 4.320 0.003 0.000 0.218 200 A C 2.021 179.467 177.584 -0.230 0.000 1.175 200 A CA 1.937 53.871 52.037 -0.171 0.000 0.628 200 A CB -0.538 18.404 19.000 -0.095 0.000 0.814 200 A HN 0.552 nan 8.150 nan 0.000 0.444 201 D N -0.039 120.188 120.400 -0.288 0.000 2.117 201 D HA -0.089 4.553 4.640 0.003 0.000 0.198 201 D C 1.924 177.947 176.300 -0.460 0.000 0.982 201 D CA 1.125 54.920 54.000 -0.342 0.000 0.828 201 D CB -0.275 40.347 40.800 -0.298 0.000 0.967 201 D HN 0.507 nan 8.370 nan 0.000 0.464 202 I N 1.012 121.383 120.570 -0.331 0.000 2.179 202 I HA -0.250 3.922 4.170 0.003 0.000 0.242 202 I C 2.441 178.360 176.117 -0.330 0.000 1.088 202 I CA 0.787 61.890 61.300 -0.328 0.000 1.357 202 I CB -0.096 37.865 38.000 -0.065 0.000 1.051 202 I HN -0.104 nan 8.210 nan 0.000 0.409 203 S N 0.192 115.785 115.700 -0.178 0.000 2.353 203 S HA -0.258 4.214 4.470 0.003 0.000 0.222 203 S C 1.939 176.364 174.600 -0.291 0.000 1.035 203 S CA 1.432 59.539 58.200 -0.154 0.000 1.025 203 S CB -0.358 62.826 63.200 -0.027 0.000 0.902 203 S HN 0.470 nan 8.310 nan 0.000 0.440 204 Q N 0.608 120.215 119.800 -0.321 0.000 2.172 204 Q HA 0.041 4.382 4.340 0.003 0.000 0.200 204 Q C 1.589 177.308 176.000 -0.468 0.000 0.964 204 Q CA 0.858 56.456 55.803 -0.342 0.000 0.855 204 Q CB -0.105 28.471 28.738 -0.270 0.000 0.918 204 Q HN 0.444 nan 8.270 nan 0.000 0.444 205 N N -0.755 117.524 118.700 -0.702 0.000 2.368 205 N HA -0.052 4.690 4.740 0.003 0.000 0.176 205 N C 0.707 175.635 175.510 -0.971 0.000 1.021 205 N CA 1.045 53.536 53.050 -0.930 0.000 0.888 205 N CB 0.235 37.895 38.487 -1.379 0.000 0.995 205 N HN 0.315 nan 8.380 nan 0.000 0.437 206 Y N -1.883 118.021 120.300 -0.659 0.000 2.453 206 Y HA 0.304 4.856 4.550 0.003 0.000 0.247 206 Y C -0.154 175.075 175.900 -1.118 0.000 1.124 206 Y CA -0.505 57.061 58.100 -0.890 0.000 1.243 206 Y CB 0.062 37.668 38.460 -1.423 0.000 1.213 206 Y HN -0.080 nan 8.280 nan 0.000 0.523 207 Y N 1.728 121.725 120.300 -0.506 0.000 2.517 207 Y HA 0.373 4.925 4.550 0.003 0.000 0.330 207 Y C -2.542 173.058 175.900 -0.500 0.000 0.917 207 Y CA -3.493 54.267 58.100 -0.568 0.000 1.131 207 Y CB 0.184 38.021 38.460 -1.039 0.000 1.175 207 Y HN -0.109 nan 8.280 nan 0.000 0.620 208 P HA -0.044 nan 4.420 nan 0.000 0.266 208 P C 0.106 177.232 177.300 -0.291 0.000 1.195 208 P CA 0.654 63.499 63.100 -0.425 0.000 0.768 208 P CB 0.968 32.295 31.700 -0.621 0.000 0.838 209 E N 0.664 120.747 120.200 -0.196 0.000 2.586 209 E HA -0.208 4.144 4.350 0.003 0.000 0.259 209 E C 0.716 177.287 176.600 -0.048 0.000 1.107 209 E CA 0.469 56.804 56.400 -0.107 0.000 0.754 209 E CB -1.209 28.433 29.700 -0.098 0.000 1.335 209 E HN 0.520 nan 8.360 nan 0.000 0.411 210 R N -0.758 119.707 120.500 -0.058 0.000 2.290 210 R HA 0.268 4.610 4.340 0.003 0.000 0.197 210 R C 1.135 177.414 176.300 -0.035 0.000 0.913 210 R CA 0.146 56.228 56.100 -0.031 0.000 1.040 210 R CB 0.241 30.511 30.300 -0.049 0.000 0.992 210 R HN 0.261 nan 8.270 nan 0.000 0.500 211 M N -0.243 119.346 119.600 -0.019 0.000 2.188 211 M HA 0.119 4.601 4.480 0.003 0.000 0.354 211 M C 1.246 177.571 176.300 0.042 0.000 1.342 211 M CA -0.001 55.306 55.300 0.013 0.000 1.117 211 M CB 1.620 34.214 32.600 -0.010 0.000 1.670 211 M HN 0.080 nan 8.290 nan 0.000 0.466 212 G N 3.731 112.575 108.800 0.074 0.000 2.765 212 G HA2 0.177 4.139 3.960 0.003 0.000 0.218 212 G HA3 0.177 4.139 3.960 0.003 0.000 0.218 212 G C 0.090 175.045 174.900 0.092 0.000 1.271 212 G CA 0.042 45.200 45.100 0.095 0.000 0.865 212 G HN 0.445 nan 8.290 nan 0.000 0.604 213 K N -0.381 120.065 120.400 0.077 0.000 2.427 213 K HA 0.490 4.812 4.320 0.003 0.000 0.252 213 K C -2.203 174.359 176.600 -0.065 0.000 0.931 213 K CA -0.643 55.638 56.287 -0.010 0.000 0.793 213 K CB 2.566 35.046 32.500 -0.034 0.000 1.211 213 K HN 0.207 nan 8.250 nan 0.000 0.426 214 F N 3.143 122.912 119.950 -0.302 0.000 2.610 214 F HA 0.338 4.866 4.527 0.000 0.000 0.355 214 F C -1.251 174.395 175.800 -0.256 0.000 1.140 214 F CA -0.659 57.208 58.000 -0.221 0.000 1.037 214 F CB 0.737 39.654 39.000 -0.138 0.000 1.287 214 F HN 0.418 nan 8.300 nan 0.000 0.457 215 Y N 5.779 126.022 120.300 -0.095 0.000 2.342 215 Y HA 0.584 5.134 4.550 0.001 0.000 0.334 215 Y C -0.001 175.782 175.900 -0.196 0.000 1.067 215 Y CA -0.890 57.184 58.100 -0.043 0.000 1.128 215 Y CB 1.333 39.736 38.460 -0.094 0.000 1.200 215 Y HN 0.270 nan 8.280 nan 0.000 0.464 216 I N 5.753 126.349 120.570 0.043 0.000 2.382 216 I HA 0.376 4.548 4.170 0.003 0.000 0.285 216 I C -0.382 175.616 176.117 -0.198 0.000 1.007 216 I CA -0.601 60.632 61.300 -0.111 0.000 1.142 216 I CB 0.727 38.661 38.000 -0.109 0.000 1.289 216 I HN 0.536 nan 8.210 nan 0.000 0.453 217 I N 2.493 122.877 120.570 -0.309 0.000 2.863 217 I HA 0.520 4.691 4.170 0.003 0.000 0.311 217 I C 0.396 176.246 176.117 -0.446 0.000 1.026 217 I CA -0.543 60.456 61.300 -0.502 0.000 1.077 217 I CB 1.380 38.871 38.000 -0.849 0.000 1.262 217 I HN 0.566 nan 8.210 nan 0.000 0.461 218 H N 0.590 119.392 119.070 -0.447 0.000 2.861 218 H HA -0.142 4.418 4.556 0.006 0.000 0.289 218 H C 0.196 175.336 175.328 -0.314 0.000 1.176 218 H CA 0.748 56.589 56.048 -0.346 0.000 1.146 218 H CB -1.893 27.690 29.762 -0.298 0.000 1.330 218 H HN 0.842 nan 8.280 nan 0.000 0.379 219 S N 1.366 116.898 115.700 -0.280 0.000 2.549 219 S HA 0.405 4.877 4.470 0.003 0.000 0.279 219 S C -1.485 172.995 174.600 -0.200 0.000 1.321 219 S CA -1.076 56.893 58.200 -0.384 0.000 1.054 219 S CB 2.302 65.091 63.200 -0.685 0.000 0.899 219 S HN 0.202 nan 8.310 nan 0.000 0.497 220 P HA 0.239 nan 4.420 nan 0.000 0.274 220 P C -0.525 176.815 177.300 0.067 0.000 1.246 220 P CA -0.597 62.467 63.100 -0.060 0.000 0.795 220 P CB 0.266 31.979 31.700 0.022 0.000 1.006 221 F N 0.050 120.054 119.950 0.091 0.000 2.572 221 F HA 0.309 4.836 4.527 -0.001 0.000 0.370 221 F C 1.970 177.845 175.800 0.125 0.000 1.103 221 F CA 1.724 59.784 58.000 0.099 0.000 1.286 221 F CB -0.733 38.311 39.000 0.073 0.000 1.105 221 F HN 0.729 nan 8.300 nan 0.000 0.583 222 G N 2.988 112.005 108.800 0.362 0.000 2.175 222 G HA2 -0.365 3.597 3.960 0.003 0.000 0.244 222 G HA3 -0.365 3.597 3.960 0.003 0.000 0.244 222 G C 0.872 175.904 174.900 0.220 0.000 0.982 222 G CA 0.234 45.479 45.100 0.241 0.000 0.641 222 G HN 0.688 nan 8.290 nan 0.000 0.527 223 F N 2.565 122.584 119.950 0.116 0.000 2.325 223 F HA 0.024 4.549 4.527 -0.003 0.000 0.299 223 F C 2.605 178.458 175.800 0.089 0.000 1.090 223 F CA 2.065 60.101 58.000 0.060 0.000 1.392 223 F CB -0.008 39.000 39.000 0.014 0.000 1.053 223 F HN 0.359 nan 8.300 nan 0.000 0.521 224 S N -1.050 114.685 115.700 0.059 0.000 2.399 224 S HA -0.208 4.264 4.470 0.003 0.000 0.231 224 S C 1.895 176.482 174.600 -0.021 0.000 1.022 224 S CA 1.681 59.891 58.200 0.017 0.000 0.983 224 S CB -1.204 62.057 63.200 0.102 0.000 0.803 224 S HN 0.425 nan 8.310 nan 0.000 0.480 225 T N 2.592 117.151 114.554 0.009 0.000 2.701 225 T HA 0.012 4.364 4.350 0.003 0.000 0.263 225 T C 1.813 176.523 174.700 0.015 0.000 1.040 225 T CA 1.522 63.649 62.100 0.045 0.000 1.147 225 T CB -0.431 68.511 68.868 0.124 0.000 0.865 225 T HN 0.350 nan 8.240 nan 0.000 0.426 226 M N 0.364 119.912 119.600 -0.087 0.000 2.108 226 M HA -0.088 4.394 4.480 0.003 0.000 0.261 226 M C 2.028 178.126 176.300 -0.337 0.000 1.066 226 M CA 1.704 56.808 55.300 -0.327 0.000 1.107 226 M CB -0.609 31.514 32.600 -0.794 0.000 1.356 226 M HN 0.270 nan 8.290 nan 0.000 0.406 227 F N 1.562 121.109 119.950 -0.670 0.000 2.250 227 F HA -0.187 4.340 4.527 0.000 0.000 0.301 227 F C 1.936 177.535 175.800 -0.334 0.000 1.077 227 F CA 1.537 59.195 58.000 -0.569 0.000 1.348 227 F CB -0.305 38.312 39.000 -0.637 0.000 1.040 227 F HN 0.170 nan 8.300 nan 0.000 0.509 228 K N -0.883 119.376 120.400 -0.235 0.000 2.283 228 K HA -0.144 4.178 4.320 0.003 0.000 0.202 228 K C 1.886 178.307 176.600 -0.298 0.000 1.048 228 K CA 1.028 57.170 56.287 -0.242 0.000 0.948 228 K CB -0.136 32.302 32.500 -0.102 0.000 0.742 228 K HN 0.263 nan 8.250 nan 0.000 0.458 229 M N 0.089 119.537 119.600 -0.253 0.000 2.419 229 M HA -0.060 4.422 4.480 0.003 0.000 0.264 229 M C 1.998 178.015 176.300 -0.471 0.000 1.082 229 M CA 1.059 56.234 55.300 -0.209 0.000 1.119 229 M CB -0.100 32.499 32.600 -0.002 0.000 1.398 229 M HN -0.067 nan 8.290 nan 0.000 0.453 230 V N -0.021 119.478 119.914 -0.692 0.000 2.500 230 V HA -0.140 3.982 4.120 0.003 0.000 0.243 230 V C 2.188 177.460 176.094 -1.370 0.000 1.039 230 V CA 1.052 62.675 62.300 -1.127 0.000 1.053 230 V CB -0.496 30.891 31.823 -0.727 0.000 0.695 230 V HN 0.399 nan 8.190 nan 0.000 0.463 231 K N 0.313 120.059 120.400 -1.089 0.000 2.127 231 K HA -0.211 4.111 4.320 0.003 0.000 0.208 231 K C -0.143 176.100 176.600 -0.594 0.000 1.047 231 K CA 1.940 57.750 56.287 -0.795 0.000 0.927 231 K CB -1.451 30.685 32.500 -0.607 0.000 0.716 231 K HN 0.430 nan 8.250 nan 0.000 0.450 232 P HA -0.178 nan 4.420 nan 0.000 0.217 232 P C 0.787 177.939 177.300 -0.247 0.000 1.148 232 P CA 1.205 64.090 63.100 -0.357 0.000 0.828 232 P CB -0.079 31.447 31.700 -0.289 0.000 0.783 233 F N -2.944 116.901 119.950 -0.175 0.000 2.750 233 F HA 0.419 4.946 4.527 0.000 0.000 0.297 233 F C -0.035 175.656 175.800 -0.182 0.000 1.138 233 F CA -1.205 56.699 58.000 -0.161 0.000 1.346 233 F CB -1.032 37.882 39.000 -0.144 0.000 0.965 233 F HN -0.271 nan 8.300 nan 0.000 0.514 234 L N 1.252 122.413 121.223 -0.104 0.000 2.346 234 L HA 0.451 4.793 4.340 0.003 0.000 0.274 234 L C -0.336 176.457 176.870 -0.129 0.000 1.007 234 L CA -0.964 53.810 54.840 -0.111 0.000 0.818 234 L CB 1.614 43.547 42.059 -0.210 0.000 1.284 234 L HN -0.015 nan 8.230 nan 0.000 0.424 235 D N 2.719 123.048 120.400 -0.119 0.000 2.344 235 D HA 0.146 4.788 4.640 0.003 0.000 0.244 235 D C -1.601 174.630 176.300 -0.115 0.000 1.134 235 D CA -1.382 52.550 54.000 -0.115 0.000 0.930 235 D CB 1.346 42.075 40.800 -0.119 0.000 1.175 235 D HN 0.232 nan 8.370 nan 0.000 0.437 236 P HA -0.185 nan 4.420 nan 0.000 0.217 236 P C 1.516 178.762 177.300 -0.091 0.000 1.158 236 P CA 0.900 63.947 63.100 -0.088 0.000 0.887 236 P CB 0.257 31.915 31.700 -0.070 0.000 0.792 237 V N -0.933 118.928 119.914 -0.089 0.000 2.407 237 V HA -0.235 3.887 4.120 0.003 0.000 0.248 237 V C 2.283 178.309 176.094 -0.112 0.000 1.055 237 V CA 2.474 64.722 62.300 -0.087 0.000 1.049 237 V CB -1.806 29.969 31.823 -0.080 0.000 0.662 237 V HN 0.215 nan 8.190 nan 0.000 0.455 238 T N 0.327 114.804 114.554 -0.129 0.000 2.708 238 T HA -0.160 4.192 4.350 0.003 0.000 0.266 238 T C 1.986 176.582 174.700 -0.173 0.000 1.037 238 T CA 1.735 63.742 62.100 -0.156 0.000 1.146 238 T CB -0.260 68.511 68.868 -0.162 0.000 0.865 238 T HN 0.320 nan 8.240 nan 0.000 0.435 239 V N 2.510 122.336 119.914 -0.147 0.000 2.332 239 V HA -0.191 3.930 4.120 0.003 0.000 0.248 239 V C 2.804 178.784 176.094 -0.191 0.000 1.055 239 V CA 2.015 64.240 62.300 -0.124 0.000 1.038 239 V CB -1.181 30.583 31.823 -0.098 0.000 0.651 239 V HN 0.671 nan 8.190 nan 0.000 0.450 240 S N -0.262 115.330 115.700 -0.180 0.000 2.442 240 S HA -0.159 4.313 4.470 0.003 0.000 0.236 240 S C 1.727 176.099 174.600 -0.380 0.000 1.007 240 S CA 0.904 58.978 58.200 -0.210 0.000 0.965 240 S CB -0.298 62.843 63.200 -0.099 0.000 0.773 240 S HN 0.510 nan 8.310 nan 0.000 0.504 241 K N 0.763 120.958 120.400 -0.342 0.000 2.393 241 K HA 0.388 4.710 4.320 0.003 0.000 0.193 241 K C 0.308 176.568 176.600 -0.566 0.000 1.026 241 K CA 0.027 56.107 56.287 -0.345 0.000 1.064 241 K CB -0.046 32.375 32.500 -0.132 0.000 0.833 241 K HN 0.515 nan 8.250 nan 0.000 0.521 242 I N 1.256 121.457 120.570 -0.615 0.000 2.353 242 I HA 0.230 4.402 4.170 0.003 0.000 0.293 242 I C -0.624 175.079 176.117 -0.690 0.000 0.992 242 I CA -0.676 60.369 61.300 -0.424 0.000 1.268 242 I CB 0.588 38.484 38.000 -0.174 0.000 1.387 242 I HN -0.216 nan 8.210 nan 0.000 0.478 243 F N 6.374 126.313 119.950 -0.018 0.000 2.499 243 F HA 0.484 5.012 4.527 0.002 0.000 0.333 243 F C -0.001 175.816 175.800 0.028 0.000 1.138 243 F CA -0.560 57.444 58.000 0.008 0.000 0.945 243 F CB 1.324 40.351 39.000 0.046 0.000 1.181 243 F HN 0.204 nan 8.300 nan 0.000 0.435 244 I N 5.297 125.941 120.570 0.124 0.000 2.281 244 I HA 0.217 4.389 4.170 0.003 0.000 0.293 244 I C -0.232 175.932 176.117 0.079 0.000 1.085 244 I CA -0.205 61.117 61.300 0.037 0.000 1.257 244 I CB 0.282 38.260 38.000 -0.036 0.000 1.430 244 I HN 0.437 nan 8.210 nan 0.000 0.489 245 L N 5.222 126.485 121.223 0.067 0.000 2.453 245 L HA 0.464 4.806 4.340 0.003 0.000 0.261 245 L C 1.146 178.025 176.870 0.014 0.000 1.179 245 L CA -0.223 54.654 54.840 0.062 0.000 0.813 245 L CB 0.499 42.602 42.059 0.073 0.000 1.110 245 L HN 0.598 nan 8.230 nan 0.000 0.466 246 G N -0.322 108.509 108.800 0.052 0.000 2.782 246 G HA2 0.212 4.174 3.960 0.003 0.000 0.201 246 G HA3 0.212 4.174 3.960 0.003 0.000 0.201 246 G C 0.838 175.788 174.900 0.083 0.000 1.374 246 G CA 0.288 45.416 45.100 0.046 0.000 1.039 246 G HN 0.668 nan 8.290 nan 0.000 0.576 247 S N -0.697 115.052 115.700 0.082 0.000 2.507 247 S HA -0.093 4.378 4.470 0.003 0.000 0.235 247 S C 1.833 176.490 174.600 0.095 0.000 0.988 247 S CA 1.387 59.657 58.200 0.116 0.000 0.944 247 S CB -0.249 62.997 63.200 0.076 0.000 0.762 247 S HN 0.852 nan 8.310 nan 0.000 0.526 248 S N 0.719 116.449 115.700 0.050 0.000 2.614 248 S HA 0.138 4.610 4.470 0.003 0.000 0.230 248 S C 1.349 175.896 174.600 -0.088 0.000 0.952 248 S CA -0.312 57.866 58.200 -0.037 0.000 0.949 248 S CB -1.065 62.122 63.200 -0.022 0.000 0.786 248 S HN 0.726 nan 8.310 nan 0.000 0.478 249 Y N 2.189 122.424 120.300 -0.108 0.000 2.193 249 Y HA -0.088 4.466 4.550 0.007 0.000 0.285 249 Y C 1.784 177.585 175.900 -0.167 0.000 1.166 249 Y CA 1.408 59.412 58.100 -0.160 0.000 1.181 249 Y CB -0.729 37.595 38.460 -0.227 0.000 0.976 249 Y HN 0.153 nan 8.280 nan 0.000 0.520 250 K N 0.785 120.580 120.400 -1.009 0.000 2.063 250 K HA -0.152 4.170 4.320 0.003 0.000 0.208 250 K C 2.019 178.423 176.600 -0.326 0.000 1.048 250 K CA 2.021 57.893 56.287 -0.691 0.000 0.928 250 K CB -0.198 31.920 32.500 -0.637 0.000 0.713 250 K HN 0.410 nan 8.250 nan 0.000 0.442 251 K N 0.541 120.787 120.400 -0.257 0.000 2.148 251 K HA -0.103 4.219 4.320 0.003 0.000 0.204 251 K C 1.963 178.471 176.600 -0.152 0.000 1.050 251 K CA 0.888 57.078 56.287 -0.161 0.000 0.942 251 K CB 0.108 32.537 32.500 -0.118 0.000 0.724 251 K HN 0.087 nan 8.250 nan 0.000 0.446 252 E N 1.019 121.116 120.200 -0.173 0.000 2.107 252 E HA -0.085 4.266 4.350 0.003 0.000 0.191 252 E C 2.074 178.498 176.600 -0.294 0.000 0.982 252 E CA 0.835 57.120 56.400 -0.192 0.000 0.809 252 E CB -0.082 29.518 29.700 -0.167 0.000 0.756 252 E HN 0.293 nan 8.360 nan 0.000 0.459 253 L N 0.330 121.356 121.223 -0.327 0.000 2.093 253 L HA -0.103 4.239 4.340 0.003 0.000 0.208 253 L C 2.462 179.217 176.870 -0.192 0.000 1.085 253 L CA 0.669 55.294 54.840 -0.357 0.000 0.755 253 L CB -0.374 41.536 42.059 -0.249 0.000 0.904 253 L HN 0.091 nan 8.230 nan 0.000 0.435 254 L N -0.335 120.803 121.223 -0.141 0.000 2.362 254 L HA -0.164 4.178 4.340 0.003 0.000 0.219 254 L C 2.388 179.219 176.870 -0.065 0.000 1.134 254 L CA 0.941 55.733 54.840 -0.080 0.000 0.807 254 L CB -0.296 41.719 42.059 -0.074 0.000 0.927 254 L HN 0.255 nan 8.230 nan 0.000 0.447 255 K N -0.579 119.770 120.400 -0.086 0.000 2.167 255 K HA -0.156 4.166 4.320 0.003 0.000 0.203 255 K C 1.990 178.571 176.600 -0.033 0.000 1.052 255 K CA 0.761 57.014 56.287 -0.057 0.000 0.956 255 K CB 0.099 32.559 32.500 -0.067 0.000 0.735 255 K HN 0.059 nan 8.250 nan 0.000 0.451 256 Q N 0.500 120.272 119.800 -0.047 0.000 2.391 256 Q HA 0.203 4.545 4.340 0.003 0.000 0.211 256 Q C -0.236 175.781 176.000 0.028 0.000 0.908 256 Q CA 0.509 56.317 55.803 0.009 0.000 0.920 256 Q CB 0.675 29.441 28.738 0.046 0.000 1.056 256 Q HN 0.124 nan 8.270 nan 0.000 0.523 257 I N 1.483 122.055 120.570 0.004 0.000 2.509 257 I HA 0.402 4.574 4.170 0.003 0.000 0.293 257 I C -2.357 173.787 176.117 0.044 0.000 1.020 257 I CA -2.879 58.447 61.300 0.043 0.000 1.088 257 I CB 2.221 40.253 38.000 0.054 0.000 1.267 257 I HN -0.098 nan 8.210 nan 0.000 0.430 258 P HA 0.115 nan 4.420 nan 0.000 0.268 258 P C 0.900 178.232 177.300 0.053 0.000 1.204 258 P CA 0.078 63.202 63.100 0.040 0.000 0.768 258 P CB 0.852 32.569 31.700 0.027 0.000 0.842 259 I N 3.308 123.901 120.570 0.037 0.000 2.454 259 I HA -0.240 3.931 4.170 0.003 0.000 0.254 259 I C 1.810 177.967 176.117 0.067 0.000 1.156 259 I CA 1.412 62.740 61.300 0.047 0.000 1.433 259 I CB 0.002 38.017 38.000 0.024 0.000 1.082 259 I HN 0.414 nan 8.210 nan 0.000 0.432 260 E N 0.043 120.270 120.200 0.045 0.000 2.347 260 E HA -0.186 4.166 4.350 0.003 0.000 0.196 260 E C 0.917 177.554 176.600 0.061 0.000 1.008 260 E CA 0.791 57.215 56.400 0.040 0.000 0.852 260 E CB -0.423 29.272 29.700 -0.008 0.000 0.783 260 E HN 0.529 nan 8.360 nan 0.000 0.505 261 N N 0.400 119.153 118.700 0.088 0.000 2.325 261 N HA 0.096 4.838 4.740 0.003 0.000 0.182 261 N C -0.046 175.713 175.510 0.415 0.000 1.088 261 N CA -0.081 53.082 53.050 0.188 0.000 0.879 261 N CB 0.301 38.873 38.487 0.143 0.000 0.983 261 N HN 0.127 nan 8.380 nan 0.000 0.471 262 L N 2.339 123.744 121.223 0.303 0.000 2.290 262 L HA 0.409 4.751 4.340 0.003 0.000 0.284 262 L C -2.395 174.619 176.870 0.240 0.000 1.078 262 L CA -1.970 53.063 54.840 0.321 0.000 0.815 262 L CB 0.701 42.889 42.059 0.216 0.000 1.162 262 L HN -0.136 nan 8.230 nan 0.000 0.435 263 P HA -0.008 nan 4.420 nan 0.000 0.266 263 P C 0.937 178.192 177.300 -0.075 0.000 1.195 263 P CA -0.139 62.887 63.100 -0.125 0.000 0.768 263 P CB 0.647 31.963 31.700 -0.641 0.000 0.838 264 V N 4.365 124.246 119.914 -0.055 0.000 2.317 264 V HA -0.318 3.804 4.120 0.003 0.000 0.251 264 V C 2.096 178.127 176.094 -0.104 0.000 1.065 264 V CA 2.497 64.771 62.300 -0.044 0.000 1.049 264 V CB -1.288 30.523 31.823 -0.020 0.000 0.651 264 V HN 0.715 nan 8.190 nan 0.000 0.450 265 K N -0.994 119.255 120.400 -0.252 0.000 2.515 265 K HA -0.153 4.169 4.320 0.003 0.000 0.196 265 K C 1.277 177.739 176.600 -0.230 0.000 1.038 265 K CA 1.569 57.675 56.287 -0.302 0.000 0.967 265 K CB -0.263 31.954 32.500 -0.472 0.000 0.780 265 K HN 0.502 nan 8.250 nan 0.000 0.483 266 Y N 0.231 120.546 120.300 0.025 0.000 2.555 266 Y HA 0.316 4.866 4.550 -0.000 0.000 0.259 266 Y C 1.254 177.154 175.900 -0.000 0.000 1.179 266 Y CA -0.548 57.623 58.100 0.118 0.000 1.230 266 Y CB 1.023 39.562 38.460 0.132 0.000 1.146 266 Y HN 0.339 nan 8.280 nan 0.000 0.526 267 G N -0.723 108.122 108.800 0.075 0.000 2.176 267 G HA2 -0.181 3.781 3.960 0.003 0.000 0.232 267 G HA3 -0.181 3.781 3.960 0.003 0.000 0.232 267 G C 0.679 175.589 174.900 0.017 0.000 0.986 267 G CA -0.113 44.984 45.100 -0.005 0.000 0.643 267 G HN 0.733 nan 8.290 nan 0.000 0.522 268 G N -1.083 107.751 108.800 0.057 0.000 2.671 268 G HA2 0.666 4.628 3.960 0.003 0.000 0.275 268 G HA3 0.666 4.628 3.960 0.003 0.000 0.275 268 G C 0.933 175.869 174.900 0.059 0.000 1.368 268 G CA 0.973 46.115 45.100 0.070 0.000 1.044 268 G HN 1.147 nan 8.290 nan 0.000 0.543 269 T N -3.255 111.347 114.554 0.080 0.000 3.091 269 T HA 0.309 4.661 4.350 0.003 0.000 0.277 269 T C 0.884 175.656 174.700 0.121 0.000 0.996 269 T CA 0.286 62.431 62.100 0.075 0.000 0.897 269 T CB 0.246 69.147 68.868 0.054 0.000 1.109 269 T HN 0.456 nan 8.240 nan 0.000 0.534 270 S N 1.335 117.146 115.700 0.184 0.000 2.510 270 S HA 0.537 5.008 4.470 0.003 0.000 0.279 270 S C -0.285 174.502 174.600 0.312 0.000 1.284 270 S CA -0.310 58.074 58.200 0.306 0.000 1.059 270 S CB 0.129 63.641 63.200 0.521 0.000 0.901 270 S HN 0.357 nan 8.310 nan 0.000 0.491 271 V N 6.194 126.276 119.914 0.280 0.000 2.925 271 V HA 0.426 4.548 4.120 0.003 0.000 0.311 271 V C -0.221 175.952 176.094 0.132 0.000 1.104 271 V CA -0.979 61.436 62.300 0.191 0.000 0.954 271 V CB 2.005 33.895 31.823 0.112 0.000 1.022 271 V HN 0.810 nan 8.190 nan 0.000 0.427 272 L N 2.684 123.852 121.223 -0.091 0.000 2.426 272 L HA 0.307 4.649 4.340 0.003 0.000 0.271 272 L C 1.634 178.530 176.870 0.044 0.000 1.169 272 L CA -0.180 54.564 54.840 -0.160 0.000 0.836 272 L CB 0.168 41.966 42.059 -0.435 0.000 1.112 272 L HN 0.773 nan 8.230 nan 0.000 0.465 273 H N 0.975 120.015 119.070 -0.050 0.000 2.518 273 H HA -0.134 4.423 4.556 0.003 0.000 0.294 273 H C 0.395 175.695 175.328 -0.046 0.000 1.083 273 H CA 0.623 56.654 56.048 -0.029 0.000 1.264 273 H CB 0.170 29.924 29.762 -0.013 0.000 1.370 273 H HN 0.442 nan 8.280 nan 0.000 0.560 274 N N -0.067 118.660 118.700 0.045 0.000 2.664 274 N HA 0.110 4.851 4.740 0.003 0.000 0.257 274 N C -2.661 172.812 175.510 -0.062 0.000 1.108 274 N CA -2.314 50.731 53.050 -0.009 0.000 0.822 274 N CB 1.131 39.608 38.487 -0.016 0.000 1.199 274 N HN -0.186 nan 8.380 nan 0.000 0.529 275 P HA 0.070 nan 4.420 nan 0.000 0.310 275 P C -0.158 177.094 177.300 -0.080 0.000 1.512 275 P CA 0.603 63.660 63.100 -0.072 0.000 0.753 275 P CB -0.029 31.647 31.700 -0.040 0.000 1.608 276 N N -1.892 116.755 118.700 -0.088 0.000 2.211 276 N HA 0.046 4.787 4.740 0.003 0.000 0.216 276 N C 0.148 175.595 175.510 -0.106 0.000 1.240 276 N CA 0.105 53.110 53.050 -0.076 0.000 0.895 276 N CB 0.498 38.961 38.487 -0.040 0.000 1.102 276 N HN 0.163 nan 8.380 nan 0.000 0.498 277 D N 1.862 122.173 120.400 -0.148 0.000 2.344 277 D HA 0.128 4.770 4.640 0.003 0.000 0.244 277 D C 0.272 176.363 176.300 -0.348 0.000 1.134 277 D CA 0.413 54.300 54.000 -0.189 0.000 0.930 277 D CB 1.178 41.859 40.800 -0.197 0.000 1.175 277 D HN -0.172 nan 8.370 nan 0.000 0.437 278 K N 1.328 121.453 120.400 -0.458 0.000 2.164 278 K HA 0.230 4.552 4.320 0.003 0.000 0.258 278 K C 0.742 176.824 176.600 -0.863 0.000 0.951 278 K CA -0.743 55.043 56.287 -0.834 0.000 0.844 278 K CB 0.740 32.240 32.500 -1.666 0.000 1.099 278 K HN 0.321 nan 8.250 nan 0.000 0.435 279 F N 0.840 120.282 119.950 -0.847 0.000 2.269 279 F HA -0.199 4.330 4.527 0.003 0.000 0.301 279 F C 1.733 176.850 175.800 -1.139 0.000 1.082 279 F CA 1.135 58.543 58.000 -0.987 0.000 1.360 279 F CB -0.247 38.040 39.000 -1.190 0.000 1.041 279 F HN 0.615 nan 8.300 nan 0.000 0.512 280 Y N -4.108 115.797 120.300 -0.658 0.000 2.578 280 Y HA -0.004 4.550 4.550 0.006 0.000 0.297 280 Y C 0.557 175.953 175.900 -0.839 0.000 1.176 280 Y CA -0.037 57.697 58.100 -0.611 0.000 1.315 280 Y CB -1.471 36.669 38.460 -0.534 0.000 1.031 280 Y HN 0.086 nan 8.280 nan 0.000 0.524 281 Y N 0.396 120.285 120.300 -0.684 0.000 2.588 281 Y HA 0.317 4.870 4.550 0.006 0.000 0.247 281 Y C 0.636 176.399 175.900 -0.228 0.000 1.157 281 Y CA -1.246 56.368 58.100 -0.810 0.000 1.215 281 Y CB -0.074 38.129 38.460 -0.428 0.000 1.245 281 Y HN 0.145 nan 8.280 nan 0.000 0.534 282 S N -0.883 114.839 115.700 0.037 0.000 2.654 282 S HA 0.539 5.011 4.470 0.003 0.000 0.283 282 S C -0.477 174.434 174.600 0.520 0.000 1.180 282 S CA -0.475 57.862 58.200 0.228 0.000 1.021 282 S CB 2.428 65.654 63.200 0.042 0.000 1.018 282 S HN 0.169 nan 8.310 nan 0.000 0.532 283 D N 0.722 121.410 120.400 0.480 0.000 3.220 283 D HA 0.311 4.953 4.640 0.003 0.000 0.309 283 D C -0.963 175.672 176.300 0.557 0.000 1.276 283 D CA -0.253 54.116 54.000 0.614 0.000 0.736 283 D CB -0.085 41.033 40.800 0.530 0.000 1.304 283 D HN 0.626 nan 8.370 nan 0.000 0.582 284 I N 0.900 121.686 120.570 0.360 0.000 2.428 284 I HA 0.759 4.931 4.170 0.003 0.000 0.289 284 I C 1.177 177.076 176.117 -0.363 0.000 1.019 284 I CA -0.103 61.167 61.300 -0.051 0.000 1.351 284 I CB 1.600 39.465 38.000 -0.225 0.000 1.412 284 I HN 0.290 nan 8.210 nan 0.000 0.513 285 G N 5.458 113.736 108.800 -0.870 0.000 2.315 285 G HA2 0.187 4.149 3.960 0.003 0.000 0.294 285 G HA3 0.187 4.149 3.960 0.003 0.000 0.294 285 G C -2.827 171.320 174.900 -1.255 0.000 1.300 285 G CA -0.563 43.681 45.100 -1.427 0.000 0.843 285 G HN 0.263 nan 8.290 nan 0.000 0.527 286 P HA -0.028 nan 4.420 nan 0.000 0.219 286 P C 1.370 178.529 177.300 -0.235 0.000 1.146 286 P CA 1.792 64.666 63.100 -0.377 0.000 0.808 286 P CB -0.054 31.468 31.700 -0.297 0.000 0.779 287 W N -1.464 119.844 121.300 0.013 0.000 2.848 287 W HA 0.097 4.759 4.660 0.002 0.000 0.241 287 W C 1.250 177.781 176.519 0.020 0.000 1.289 287 W CA 0.124 57.473 57.345 0.007 0.000 1.396 287 W CB -1.007 28.425 29.460 -0.046 0.000 1.138 287 W HN -0.192 nan 8.180 nan 0.000 0.677 288 R N 0.356 120.711 120.500 -0.242 0.000 2.373 288 R HA 0.064 4.405 4.340 0.003 0.000 0.221 288 R C -0.286 175.983 176.300 -0.052 0.000 0.893 288 R CA 0.210 56.253 56.100 -0.095 0.000 1.049 288 R CB -0.397 29.806 30.300 -0.162 0.000 1.119 288 R HN 0.151 nan 8.270 nan 0.000 0.535 289 D N 2.842 123.219 120.400 -0.038 0.000 2.316 289 D HA 0.080 4.721 4.640 0.003 0.000 0.245 289 D C -1.403 174.882 176.300 -0.024 0.000 1.171 289 D CA -2.009 51.989 54.000 -0.003 0.000 0.856 289 D CB 1.875 42.742 40.800 0.112 0.000 1.090 289 D HN -0.068 nan 8.370 nan 0.000 0.476 290 P HA -0.199 nan 4.420 nan 0.000 0.218 290 P C 1.307 178.538 177.300 -0.114 0.000 1.146 290 P CA 0.778 63.846 63.100 -0.054 0.000 0.813 290 P CB 0.288 31.959 31.700 -0.048 0.000 0.778 291 R N -1.016 119.331 120.500 -0.255 0.000 2.237 291 R HA -0.116 4.226 4.340 0.003 0.000 0.219 291 R C 1.216 177.199 176.300 -0.529 0.000 1.080 291 R CA 1.133 56.964 56.100 -0.449 0.000 0.995 291 R CB -0.238 29.645 30.300 -0.694 0.000 0.875 291 R HN 0.185 nan 8.270 nan 0.000 0.462 292 Y N -0.676 119.619 120.300 -0.008 0.000 2.453 292 Y HA 0.329 4.881 4.550 0.003 0.000 0.247 292 Y C 0.288 176.195 175.900 0.012 0.000 1.124 292 Y CA -0.756 57.340 58.100 -0.006 0.000 1.243 292 Y CB 0.581 39.023 38.460 -0.029 0.000 1.213 292 Y HN -0.130 nan 8.280 nan 0.000 0.523 293 I N 0.815 121.456 120.570 0.120 0.000 2.416 293 I HA 0.322 4.494 4.170 0.003 0.000 0.288 293 I C 1.046 177.217 176.117 0.090 0.000 1.051 293 I CA 0.077 61.445 61.300 0.114 0.000 1.375 293 I CB 0.664 38.721 38.000 0.095 0.000 1.407 293 I HN 0.190 nan 8.210 nan 0.000 0.516 294 G N 6.412 115.271 108.800 0.097 0.000 3.008 294 G HA2 0.359 4.321 3.960 0.003 0.000 0.181 294 G HA3 0.359 4.321 3.960 0.003 0.000 0.181 294 G C -1.741 173.210 174.900 0.084 0.000 1.309 294 G CA -0.435 44.718 45.100 0.087 0.000 1.009 294 G HN 0.437 nan 8.290 nan 0.000 0.584 295 P HA -0.085 nan 4.420 nan 0.000 0.225 295 P C 1.240 178.584 177.300 0.074 0.000 1.148 295 P CA 1.191 64.333 63.100 0.070 0.000 0.779 295 P CB 0.118 31.858 31.700 0.065 0.000 0.780 296 E N 0.715 120.959 120.200 0.073 0.000 2.347 296 E HA 0.015 4.367 4.350 0.003 0.000 0.196 296 E C 1.110 177.819 176.600 0.182 0.000 1.008 296 E CA 0.992 57.423 56.400 0.052 0.000 0.852 296 E CB -1.027 28.636 29.700 -0.063 0.000 0.783 296 E HN 0.230 nan 8.360 nan 0.000 0.505 297 G N 1.336 110.246 108.800 0.184 0.000 2.796 297 G HA2 -0.304 3.658 3.960 0.003 0.000 0.571 297 G HA3 -0.304 3.658 3.960 0.003 0.000 0.571 297 G C -0.964 174.093 174.900 0.262 0.000 1.370 297 G CA -0.049 45.172 45.100 0.201 0.000 0.856 297 G HN 0.417 nan 8.290 nan 0.000 0.538 298 E N -0.837 119.438 120.200 0.124 0.000 2.301 298 E HA 0.496 4.847 4.350 0.003 0.000 0.275 298 E C 0.996 177.427 176.600 -0.283 0.000 1.030 298 E CA -0.779 55.633 56.400 0.020 0.000 0.852 298 E CB 0.925 30.635 29.700 0.017 0.000 1.060 298 E HN 0.693 nan 8.360 nan 0.000 0.401 299 I N 5.609 125.856 120.570 -0.538 0.000 2.815 299 I HA 0.063 4.235 4.170 0.003 0.000 0.291 299 I C -1.862 173.987 176.117 -0.447 0.000 1.209 299 I CA -1.534 59.144 61.300 -1.037 0.000 1.431 299 I CB 0.672 38.309 38.000 -0.605 0.000 1.351 299 I HN 0.568 nan 8.210 nan 0.000 0.585 300 P HA 0.067 nan 4.420 nan 0.000 0.272 300 P C -1.457 175.828 177.300 -0.024 0.000 1.230 300 P CA -0.280 62.773 63.100 -0.078 0.000 0.788 300 P CB 0.359 32.118 31.700 0.098 0.000 0.949 301 N N 2.125 120.844 118.700 0.031 0.000 2.439 301 N HA 0.105 4.847 4.740 0.003 0.000 0.243 301 N C 1.309 176.843 175.510 0.039 0.000 1.088 301 N CA -0.374 52.703 53.050 0.044 0.000 0.940 301 N CB -0.118 38.409 38.487 0.067 0.000 1.180 301 N HN 0.273 nan 8.380 nan 0.000 0.505 302 I N 0.651 121.143 120.570 -0.129 0.000 2.423 302 I HA -0.207 3.965 4.170 0.003 0.000 0.254 302 I C 0.693 176.562 176.117 -0.413 0.000 1.151 302 I CA 1.299 62.380 61.300 -0.367 0.000 1.421 302 I CB -0.500 37.067 38.000 -0.722 0.000 1.079 302 I HN 0.403 nan 8.210 nan 0.000 0.431 303 F N 0.207 120.266 119.950 0.180 0.000 2.772 303 F HA 0.442 4.970 4.527 0.003 0.000 0.302 303 F C 1.678 177.574 175.800 0.161 0.000 1.136 303 F CA 0.093 58.205 58.000 0.186 0.000 1.322 303 F CB -0.276 38.857 39.000 0.222 0.000 0.967 303 F HN 0.140 nan 8.300 nan 0.000 0.513 304 G N 1.372 110.303 108.800 0.219 0.000 2.614 304 G HA2 -0.486 3.475 3.960 0.003 0.000 0.303 304 G HA3 -0.486 3.475 3.960 0.003 0.000 0.303 304 G C 1.351 176.290 174.900 0.065 0.000 1.270 304 G CA 0.886 46.066 45.100 0.134 0.000 0.988 304 G HN 0.446 nan 8.290 nan 0.000 0.551 305 K N -0.931 119.429 120.400 -0.066 0.000 2.280 305 K HA 0.274 4.596 4.320 0.003 0.000 0.202 305 K C 2.255 178.666 176.600 -0.316 0.000 1.047 305 K CA 2.362 58.510 56.287 -0.233 0.000 0.942 305 K CB -0.479 31.790 32.500 -0.385 0.000 0.739 305 K HN 0.610 nan 8.250 nan 0.000 0.457 306 F N 1.347 121.235 119.950 -0.102 0.000 2.615 306 F HA 0.068 4.598 4.527 0.006 0.000 0.297 306 F C 1.041 176.775 175.800 -0.109 0.000 1.124 306 F CA 0.149 58.002 58.000 -0.245 0.000 1.451 306 F CB -0.222 38.364 39.000 -0.690 0.000 1.103 306 F HN -0.096 nan 8.300 nan 0.000 0.569 307 T N 2.334 117.026 114.554 0.230 0.000 2.822 307 T HA 0.078 4.430 4.350 0.003 0.000 0.288 307 T C 0.148 174.960 174.700 0.186 0.000 0.991 307 T CA 0.035 62.329 62.100 0.323 0.000 1.176 307 T CB 0.456 69.496 68.868 0.288 0.000 0.951 307 T HN -0.239 nan 8.240 nan 0.000 0.526 308 V N 5.266 125.291 119.914 0.185 0.000 2.364 308 V HA 0.227 4.349 4.120 0.003 0.000 0.272 308 V C 1.496 177.644 176.094 0.091 0.000 1.036 308 V CA -0.342 62.003 62.300 0.075 0.000 0.880 308 V CB 0.949 32.763 31.823 -0.015 0.000 0.991 308 V HN 1.127 nan 8.190 nan 0.000 0.460 309 T N -0.021 114.563 114.554 0.049 0.000 3.069 309 T HA 0.279 4.631 4.350 0.003 0.000 0.252 309 T C 0.573 175.243 174.700 -0.050 0.000 1.053 309 T CA -0.031 62.092 62.100 0.039 0.000 0.964 309 T CB 0.190 69.088 68.868 0.049 0.000 1.005 309 T HN 0.527 nan 8.240 nan 0.000 0.532 310 S N 0.000 115.633 115.700 -0.111 0.000 2.498 310 S HA 0.000 4.472 4.470 0.003 0.000 0.327 310 S CA 0.000 58.023 58.200 -0.296 0.000 1.107 310 S CB 0.000 62.996 63.200 -0.340 0.000 0.593 310 S HN 0.000 nan 8.310 nan 0.000 0.517