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 2awi_1_D DATA FIRST_RESID 3 DATA SEQUENCE KIGSVLKQIR QELNYHQIDL YSGIXSKSVY IKVEADSRPI SVEELSKFSE DATA SEQUENCE RLGVNFFEIL NRAGXNXXSV NETGKEKLLI SKIFTNPDLF DKNFQRIEPK DATA SEQUENCE RLTSLQYFSI YLGYISIAHH YNIEVPTFNK TITSDLKHLY DKRTTFFGID DATA SEQUENCE CEIVSNLLNV LPYEEVSSII KPXYPIVDSF GKDYDLTIQT VLKNALTISI DATA SEQUENCE XNRNLKEAQY YINQFEHLKT IKNISINGYY DLEINYLKQI YQFLTDKNID DATA SEQUENCE SYLNAVNIIN IFKIIGKEDI HRSLVEELTK ISAKEKFTPP KEVTMYYEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.581 176.600 -0.032 0.000 0.988 3 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 3 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 4 I N 3.317 123.865 120.570 -0.036 0.000 2.163 4 I HA 0.004 4.175 4.170 0.001 0.000 0.240 4 I C 2.107 178.194 176.117 -0.049 0.000 1.081 4 I CA 2.416 63.691 61.300 -0.042 0.000 1.353 4 I CB -0.531 37.448 38.000 -0.035 0.000 1.054 4 I HN 0.397 nan 8.210 nan 0.000 0.407 5 G N -0.851 107.912 108.800 -0.063 0.000 2.408 5 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 5 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 5 G C 1.639 176.489 174.900 -0.083 0.000 1.150 5 G CA 0.893 45.932 45.100 -0.101 0.000 0.776 5 G HN 0.479 nan 8.290 nan 0.000 0.542 6 S N 0.286 115.953 115.700 -0.055 0.000 2.359 6 S HA -0.163 4.307 4.470 0.001 0.000 0.223 6 S C 2.491 177.074 174.600 -0.030 0.000 1.039 6 S CA 1.432 59.609 58.200 -0.037 0.000 1.042 6 S CB -0.486 62.698 63.200 -0.026 0.000 0.915 6 S HN 0.182 nan 8.310 nan 0.000 0.439 7 V N 2.083 121.980 119.914 -0.029 0.000 2.407 7 V HA -0.145 3.976 4.120 0.001 0.000 0.248 7 V C 2.198 178.280 176.094 -0.019 0.000 1.055 7 V CA 1.407 63.695 62.300 -0.020 0.000 1.049 7 V CB -0.759 31.050 31.823 -0.024 0.000 0.662 7 V HN 0.403 nan 8.190 nan 0.000 0.455 8 L N -0.215 120.986 121.223 -0.037 0.000 2.046 8 L HA -0.217 4.124 4.340 0.001 0.000 0.208 8 L C 2.629 179.483 176.870 -0.027 0.000 1.077 8 L CA 1.962 56.777 54.840 -0.043 0.000 0.747 8 L CB -0.536 41.462 42.059 -0.101 0.000 0.896 8 L HN 0.352 nan 8.230 nan 0.000 0.432 9 K N -0.010 120.371 120.400 -0.032 0.000 2.002 9 K HA -0.271 4.049 4.320 0.001 0.000 0.209 9 K C 2.125 178.738 176.600 0.023 0.000 1.048 9 K CA 1.699 57.989 56.287 0.006 0.000 0.930 9 K CB -0.145 32.352 32.500 -0.005 0.000 0.714 9 K HN 0.249 nan 8.250 nan 0.000 0.438 10 Q N 0.886 120.693 119.800 0.012 0.000 1.935 10 Q HA -0.241 4.099 4.340 0.001 0.000 0.212 10 Q C 2.119 178.139 176.000 0.033 0.000 1.008 10 Q CA 2.640 58.454 55.803 0.018 0.000 0.868 10 Q CB -0.362 28.383 28.738 0.011 0.000 0.946 10 Q HN 0.455 nan 8.270 nan 0.000 0.418 11 I N 0.405 120.996 120.570 0.034 0.000 2.145 11 I HA -0.374 3.797 4.170 0.001 0.000 0.244 11 I C 2.887 179.060 176.117 0.094 0.000 1.075 11 I CA 1.853 63.186 61.300 0.055 0.000 1.332 11 I CB -0.565 37.463 38.000 0.046 0.000 1.033 11 I HN 0.357 nan 8.210 nan 0.000 0.410 12 R N 0.927 121.476 120.500 0.082 0.000 2.091 12 R HA -0.228 4.112 4.340 0.001 0.000 0.238 12 R C 2.250 178.640 176.300 0.149 0.000 1.136 12 R CA 1.869 58.045 56.100 0.128 0.000 0.959 12 R CB -0.127 30.221 30.300 0.079 0.000 0.856 12 R HN 0.498 nan 8.270 nan 0.000 0.437 13 Q N -0.627 119.219 119.800 0.077 0.000 2.269 13 Q HA -0.136 4.205 4.340 0.001 0.000 0.201 13 Q C 1.791 177.801 176.000 0.016 0.000 0.946 13 Q CA 1.048 56.872 55.803 0.035 0.000 0.877 13 Q CB 0.132 28.887 28.738 0.028 0.000 0.963 13 Q HN 0.279 nan 8.270 nan 0.000 0.472 14 E N 1.491 121.711 120.200 0.033 0.000 2.110 14 E HA -0.135 4.215 4.350 0.001 0.000 0.193 14 E C 1.291 177.893 176.600 0.003 0.000 0.988 14 E CA 1.072 57.484 56.400 0.019 0.000 0.804 14 E CB -0.074 29.645 29.700 0.031 0.000 0.745 14 E HN 0.309 nan 8.360 nan 0.000 0.458 15 L N 0.448 121.689 121.223 0.030 0.000 2.629 15 L HA 0.247 4.588 4.340 0.001 0.000 0.230 15 L C -0.171 176.556 176.870 -0.237 0.000 1.151 15 L CA 0.160 54.972 54.840 -0.047 0.000 0.924 15 L CB -0.825 41.300 42.059 0.109 0.000 1.137 15 L HN 0.168 nan 8.230 nan 0.000 0.457 16 N N -0.826 117.777 118.700 -0.161 0.000 2.727 16 N HA -0.232 4.509 4.740 0.001 0.000 0.251 16 N C -0.816 174.454 175.510 -0.400 0.000 1.040 16 N CA 0.171 53.073 53.050 -0.248 0.000 0.712 16 N CB -1.102 37.243 38.487 -0.237 0.000 0.912 16 N HN 0.239 nan 8.380 nan 0.000 0.545 17 Y N 0.069 120.234 120.300 -0.224 0.000 2.419 17 Y HA 0.383 4.934 4.550 0.001 0.000 0.328 17 Y C 0.925 176.638 175.900 -0.312 0.000 1.162 17 Y CA -0.414 57.548 58.100 -0.231 0.000 1.174 17 Y CB 0.855 39.254 38.460 -0.102 0.000 1.228 17 Y HN 0.138 nan 8.280 nan 0.000 0.473 18 H N 2.406 121.574 119.070 0.164 0.000 2.459 18 H HA 0.179 4.736 4.556 0.001 0.000 0.332 18 H C 0.523 175.831 175.328 -0.034 0.000 1.094 18 H CA -0.338 55.740 56.048 0.049 0.000 1.224 18 H CB 1.768 31.540 29.762 0.016 0.000 1.449 18 H HN 0.809 nan 8.280 nan 0.000 0.484 19 Q N 1.934 121.782 119.800 0.080 0.000 2.224 19 Q HA -0.195 4.146 4.340 0.001 0.000 0.213 19 Q C 1.758 177.584 176.000 -0.289 0.000 0.998 19 Q CA 1.630 57.364 55.803 -0.115 0.000 0.895 19 Q CB 0.118 28.889 28.738 0.054 0.000 0.926 19 Q HN 0.570 nan 8.270 nan 0.000 0.417 20 I N 1.284 121.716 120.570 -0.230 0.000 2.208 20 I HA -0.262 3.909 4.170 0.001 0.000 0.245 20 I C 1.681 177.457 176.117 -0.569 0.000 1.097 20 I CA 1.480 62.403 61.300 -0.630 0.000 1.363 20 I CB -1.398 36.433 38.000 -0.282 0.000 1.051 20 I HN 0.247 nan 8.210 nan 0.000 0.413 21 D N 0.622 120.875 120.400 -0.245 0.000 2.221 21 D HA -0.142 4.499 4.640 0.001 0.000 0.204 21 D C 2.288 178.455 176.300 -0.220 0.000 0.982 21 D CA 0.899 54.810 54.000 -0.150 0.000 0.857 21 D CB 0.275 41.105 40.800 0.050 0.000 0.934 21 D HN 0.255 nan 8.370 nan 0.000 0.475 22 L N -0.066 120.963 121.223 -0.324 0.000 2.200 22 L HA -0.071 4.270 4.340 0.001 0.000 0.200 22 L C 2.308 179.166 176.870 -0.019 0.000 1.072 22 L CA 1.069 55.768 54.840 -0.235 0.000 0.787 22 L CB -1.124 40.684 42.059 -0.419 0.000 0.957 22 L HN 0.177 nan 8.230 nan 0.000 0.459 23 Y N -0.246 119.902 120.300 -0.253 0.000 2.482 23 Y HA 0.201 4.752 4.550 0.001 0.000 0.270 23 Y C 1.414 177.345 175.900 0.052 0.000 1.152 23 Y CA -0.571 57.560 58.100 0.052 0.000 1.292 23 Y CB -0.966 37.470 38.460 -0.040 0.000 1.070 23 Y HN 0.119 nan 8.280 nan 0.000 0.528 24 S N 1.107 116.509 115.700 -0.497 0.000 2.670 24 S HA 0.299 4.770 4.470 0.001 0.000 0.308 24 S C 1.309 175.878 174.600 -0.051 0.000 1.232 24 S CA 0.250 58.261 58.200 -0.315 0.000 1.126 24 S CB -0.110 62.901 63.200 -0.314 0.000 0.897 24 S HN 1.336 nan 8.310 nan 0.000 0.508 25 G N 2.762 111.583 108.800 0.035 0.000 2.148 25 G HA2 -0.232 3.728 3.960 0.001 0.000 0.254 25 G HA3 -0.232 3.728 3.960 0.001 0.000 0.254 25 G C -0.006 174.937 174.900 0.071 0.000 0.981 25 G CA 0.402 45.531 45.100 0.048 0.000 0.670 25 G HN 0.751 nan 8.290 nan 0.000 0.528 29 K N 0.817 120.840 120.400 -0.627 0.000 2.026 29 K HA -0.062 4.259 4.320 0.001 0.000 0.208 29 K C 2.134 178.503 176.600 -0.386 0.000 1.048 29 K CA 1.875 57.552 56.287 -1.018 0.000 0.929 29 K CB -0.609 31.549 32.500 -0.571 0.000 0.713 29 K HN 0.554 nan 8.250 nan 0.000 0.439 30 S N 0.094 115.676 115.700 -0.197 0.000 2.359 30 S HA -0.126 4.345 4.470 0.001 0.000 0.224 30 S C 1.914 176.477 174.600 -0.062 0.000 1.035 30 S CA 1.513 59.658 58.200 -0.092 0.000 1.018 30 S CB -0.268 62.898 63.200 -0.057 0.000 0.876 30 S HN 0.231 nan 8.310 nan 0.000 0.448 31 V N 0.577 120.460 119.914 -0.053 0.000 2.332 31 V HA -0.158 3.963 4.120 0.001 0.000 0.248 31 V C 2.091 178.186 176.094 0.002 0.000 1.055 31 V CA 2.181 64.475 62.300 -0.010 0.000 1.038 31 V CB -0.954 30.884 31.823 0.025 0.000 0.651 31 V HN 0.697 nan 8.190 nan 0.000 0.450 32 Y N 0.213 120.439 120.300 -0.123 0.000 2.333 32 Y HA -0.188 4.362 4.550 0.001 0.000 0.290 32 Y C 2.283 178.124 175.900 -0.099 0.000 1.144 32 Y CA 1.154 59.195 58.100 -0.098 0.000 1.228 32 Y CB 0.003 38.367 38.460 -0.160 0.000 0.985 32 Y HN 0.118 nan 8.280 nan 0.000 0.542 33 I N 0.537 121.123 120.570 0.026 0.000 2.142 33 I HA -0.320 3.850 4.170 0.001 0.000 0.240 33 I C 2.137 178.211 176.117 -0.071 0.000 1.078 33 I CA 1.648 62.950 61.300 0.003 0.000 1.343 33 I CB -1.337 36.660 38.000 -0.005 0.000 1.046 33 I HN 0.239 nan 8.210 nan 0.000 0.405 34 K N 0.504 120.863 120.400 -0.068 0.000 2.032 34 K HA -0.131 4.190 4.320 0.001 0.000 0.209 34 K C 2.164 178.699 176.600 -0.109 0.000 1.048 34 K CA 1.237 57.482 56.287 -0.069 0.000 0.927 34 K CB -0.464 32.009 32.500 -0.045 0.000 0.712 34 K HN 0.110 nan 8.250 nan 0.000 0.441 35 V N 2.245 122.063 119.914 -0.161 0.000 2.250 35 V HA -0.292 3.829 4.120 0.001 0.000 0.250 35 V C 2.057 178.002 176.094 -0.248 0.000 1.060 35 V CA 1.949 64.127 62.300 -0.205 0.000 1.030 35 V CB -0.435 31.212 31.823 -0.294 0.000 0.643 35 V HN 0.368 nan 8.190 nan 0.000 0.445 36 E N -0.312 119.674 120.200 -0.355 0.000 2.338 36 E HA -0.086 4.265 4.350 0.001 0.000 0.197 36 E C 2.037 178.561 176.600 -0.128 0.000 1.007 36 E CA 0.968 57.215 56.400 -0.257 0.000 0.849 36 E CB -0.175 29.381 29.700 -0.239 0.000 0.774 36 E HN 0.624 nan 8.360 nan 0.000 0.506 37 A N 0.877 123.634 122.820 -0.105 0.000 2.218 37 A HA -0.024 4.296 4.320 0.001 0.000 0.209 37 A C 0.055 177.607 177.584 -0.053 0.000 1.168 37 A CA 0.449 52.449 52.037 -0.061 0.000 0.804 37 A CB 0.021 18.993 19.000 -0.047 0.000 0.834 37 A HN 0.200 nan 8.150 nan 0.000 0.482 38 D N -1.056 119.304 120.400 -0.066 0.000 2.800 38 D HA -0.136 4.504 4.640 0.001 0.000 0.232 38 D C 0.589 176.868 176.300 -0.036 0.000 1.137 38 D CA 1.023 54.994 54.000 -0.049 0.000 0.718 38 D CB -1.515 39.262 40.800 -0.038 0.000 1.084 38 D HN 0.597 nan 8.370 nan 0.000 0.432 39 S N -1.116 114.561 115.700 -0.039 0.000 2.855 39 S HA 0.246 4.717 4.470 0.001 0.000 0.249 39 S C 0.258 174.842 174.600 -0.027 0.000 1.033 39 S CA -0.740 57.443 58.200 -0.028 0.000 1.038 39 S CB 1.007 64.192 63.200 -0.026 0.000 0.960 39 S HN 0.222 nan 8.310 nan 0.000 0.548 40 R N 2.675 123.156 120.500 -0.031 0.000 2.605 40 R HA 0.358 4.699 4.340 0.001 0.000 0.291 40 R C -3.376 172.914 176.300 -0.017 0.000 1.226 40 R CA -1.329 54.757 56.100 -0.023 0.000 0.981 40 R CB 1.358 31.641 30.300 -0.029 0.000 1.215 40 R HN 0.197 nan 8.270 nan 0.000 0.428 41 P HA 0.086 nan 4.420 nan 0.000 0.264 41 P C 0.026 177.331 177.300 0.009 0.000 1.193 41 P CA -0.120 62.979 63.100 -0.002 0.000 0.763 41 P CB 1.084 32.783 31.700 -0.002 0.000 0.810 42 I N 2.152 122.733 120.570 0.017 0.000 2.428 42 I HA 0.196 4.367 4.170 0.001 0.000 0.296 42 I C 0.614 176.745 176.117 0.023 0.000 0.985 42 I CA -0.559 60.764 61.300 0.039 0.000 1.260 42 I CB 1.620 39.668 38.000 0.079 0.000 1.389 42 I HN 0.459 nan 8.210 nan 0.000 0.484 43 S N 5.154 120.860 115.700 0.009 0.000 2.632 43 S HA 0.216 4.686 4.470 0.001 0.000 0.267 43 S C 1.030 175.633 174.600 0.005 0.000 1.276 43 S CA -0.750 57.448 58.200 -0.003 0.000 0.998 43 S CB 1.718 64.904 63.200 -0.023 0.000 0.953 43 S HN 0.532 nan 8.310 nan 0.000 0.547 44 V N 1.256 121.178 119.914 0.013 0.000 2.343 44 V HA -0.149 3.971 4.120 0.001 0.000 0.247 44 V C 2.760 178.848 176.094 -0.009 0.000 1.051 44 V CA 2.300 64.630 62.300 0.051 0.000 1.036 44 V CB -1.272 30.568 31.823 0.029 0.000 0.654 44 V HN 1.042 nan 8.190 nan 0.000 0.451 45 E N 0.149 120.307 120.200 -0.070 0.000 2.077 45 E HA -0.257 4.093 4.350 0.001 0.000 0.193 45 E C 2.212 178.710 176.600 -0.170 0.000 0.989 45 E CA 1.569 57.896 56.400 -0.122 0.000 0.800 45 E CB -0.046 29.590 29.700 -0.106 0.000 0.746 45 E HN 0.714 nan 8.360 nan 0.000 0.452 46 E N 0.216 120.301 120.200 -0.192 0.000 2.038 46 E HA -0.217 4.133 4.350 0.001 0.000 0.195 46 E C 2.153 178.461 176.600 -0.487 0.000 1.000 46 E CA 1.128 57.279 56.400 -0.415 0.000 0.803 46 E CB -0.145 29.380 29.700 -0.291 0.000 0.750 46 E HN 0.192 nan 8.360 nan 0.000 0.448 47 L N 0.771 121.939 121.223 -0.092 0.000 2.083 47 L HA -0.174 4.167 4.340 0.001 0.000 0.209 47 L C 2.318 179.326 176.870 0.230 0.000 1.083 47 L CA 1.782 56.708 54.840 0.144 0.000 0.752 47 L CB -0.641 41.540 42.059 0.203 0.000 0.899 47 L HN 0.004 nan 8.230 nan 0.000 0.433 48 S N -0.690 115.094 115.700 0.140 0.000 2.348 48 S HA -0.242 4.228 4.470 0.001 0.000 0.221 48 S C 2.095 176.680 174.600 -0.025 0.000 1.033 48 S CA 1.683 59.873 58.200 -0.017 0.000 1.010 48 S CB -0.203 62.813 63.200 -0.307 0.000 0.891 48 S HN 0.560 nan 8.310 nan 0.000 0.442 49 K N -0.227 120.091 120.400 -0.136 0.000 2.032 49 K HA -0.078 4.243 4.320 0.001 0.000 0.209 49 K C 1.828 178.426 176.600 -0.002 0.000 1.048 49 K CA 1.713 57.919 56.287 -0.134 0.000 0.927 49 K CB -0.412 31.933 32.500 -0.258 0.000 0.712 49 K HN 0.374 nan 8.250 nan 0.000 0.441 50 F N 1.149 121.133 119.950 0.057 0.000 2.171 50 F HA -0.184 4.344 4.527 0.001 0.000 0.300 50 F C 2.812 178.625 175.800 0.023 0.000 1.090 50 F CA 0.973 59.002 58.000 0.047 0.000 1.293 50 F CB -1.232 37.820 39.000 0.086 0.000 1.013 50 F HN 0.031 nan 8.300 nan 0.000 0.486 51 S N -0.238 115.608 115.700 0.243 0.000 2.353 51 S HA -0.285 4.185 4.470 0.001 0.000 0.222 51 S C 2.191 176.858 174.600 0.111 0.000 1.035 51 S CA 1.788 60.097 58.200 0.182 0.000 1.025 51 S CB -0.477 62.888 63.200 0.274 0.000 0.902 51 S HN 0.529 nan 8.310 nan 0.000 0.440 52 E N 0.047 120.296 120.200 0.082 0.000 2.085 52 E HA -0.180 4.171 4.350 0.001 0.000 0.194 52 E C 2.365 178.982 176.600 0.029 0.000 0.994 52 E CA 0.937 57.365 56.400 0.046 0.000 0.801 52 E CB -0.045 29.666 29.700 0.018 0.000 0.743 52 E HN 0.350 nan 8.360 nan 0.000 0.453 53 R N 0.087 120.600 120.500 0.022 0.000 2.092 53 R HA -0.078 4.263 4.340 0.001 0.000 0.231 53 R C 2.443 178.625 176.300 -0.197 0.000 1.119 53 R CA 0.756 56.821 56.100 -0.059 0.000 0.970 53 R CB -0.514 29.771 30.300 -0.026 0.000 0.864 53 R HN 0.337 nan 8.270 nan 0.000 0.440 54 L N -0.472 120.673 121.223 -0.131 0.000 2.395 54 L HA 0.063 4.404 4.340 0.001 0.000 0.218 54 L C 1.305 178.192 176.870 0.028 0.000 1.130 54 L CA 0.780 55.531 54.840 -0.149 0.000 0.826 54 L CB -0.237 41.797 42.059 -0.042 0.000 0.941 54 L HN 0.425 nan 8.230 nan 0.000 0.451 55 G N 0.093 108.922 108.800 0.048 0.000 2.168 55 G HA2 -0.258 3.703 3.960 0.001 0.000 0.263 55 G HA3 -0.258 3.703 3.960 0.001 0.000 0.263 55 G C 0.196 175.148 174.900 0.086 0.000 0.977 55 G CA 0.285 45.434 45.100 0.081 0.000 0.659 55 G HN 0.157 nan 8.290 nan 0.000 0.533 56 V N 1.570 121.534 119.914 0.084 0.000 2.472 56 V HA 0.359 4.479 4.120 0.001 0.000 0.290 56 V C 0.502 176.657 176.094 0.103 0.000 1.037 56 V CA -1.437 60.914 62.300 0.085 0.000 0.908 56 V CB 1.560 33.427 31.823 0.073 0.000 0.985 56 V HN 0.353 nan 8.190 nan 0.000 0.454 57 N N 3.297 122.065 118.700 0.113 0.000 2.301 57 N HA -0.112 4.628 4.740 0.001 0.000 0.267 57 N C 0.807 176.418 175.510 0.170 0.000 1.304 57 N CA 0.281 53.426 53.050 0.160 0.000 0.851 57 N CB 0.358 38.941 38.487 0.161 0.000 1.070 57 N HN 0.780 nan 8.380 nan 0.000 0.483 58 F N 2.830 122.798 119.950 0.031 0.000 2.087 58 F HA -0.256 4.272 4.527 0.001 0.000 0.299 58 F C 1.483 177.209 175.800 -0.123 0.000 1.100 58 F CA 1.668 59.617 58.000 -0.084 0.000 1.226 58 F CB -0.198 38.680 39.000 -0.203 0.000 0.983 58 F HN 0.437 nan 8.300 nan 0.000 0.479 59 F N 0.214 120.200 119.950 0.061 0.000 2.325 59 F HA -0.056 4.472 4.527 0.001 0.000 0.299 59 F C 2.485 178.243 175.800 -0.070 0.000 1.090 59 F CA 1.292 59.266 58.000 -0.043 0.000 1.392 59 F CB -0.607 38.442 39.000 0.082 0.000 1.053 59 F HN 0.055 nan 8.300 nan 0.000 0.521 60 E N 0.813 121.094 120.200 0.134 0.000 2.072 60 E HA -0.174 4.177 4.350 0.001 0.000 0.191 60 E C 2.270 178.871 176.600 0.000 0.000 0.985 60 E CA 1.077 57.521 56.400 0.073 0.000 0.801 60 E CB -0.109 29.637 29.700 0.077 0.000 0.750 60 E HN 0.397 nan 8.360 nan 0.000 0.452 61 I N 0.868 121.403 120.570 -0.059 0.000 2.179 61 I HA -0.306 3.865 4.170 0.001 0.000 0.242 61 I C 2.391 178.430 176.117 -0.130 0.000 1.088 61 I CA 0.915 62.159 61.300 -0.094 0.000 1.357 61 I CB -0.211 37.713 38.000 -0.128 0.000 1.051 61 I HN 0.176 nan 8.210 nan 0.000 0.409 62 L N 0.378 121.466 121.223 -0.225 0.000 2.083 62 L HA -0.218 4.123 4.340 0.001 0.000 0.209 62 L C 2.309 179.138 176.870 -0.067 0.000 1.083 62 L CA 1.246 55.972 54.840 -0.190 0.000 0.752 62 L CB -0.667 41.224 42.059 -0.280 0.000 0.899 62 L HN 0.337 nan 8.230 nan 0.000 0.433 63 N N 0.023 118.712 118.700 -0.018 0.000 2.270 63 N HA -0.114 4.626 4.740 0.001 0.000 0.181 63 N C 1.941 177.452 175.510 0.002 0.000 1.016 63 N CA 0.965 54.024 53.050 0.015 0.000 0.870 63 N CB -0.027 38.486 38.487 0.045 0.000 0.979 63 N HN 0.334 nan 8.380 nan 0.000 0.431 64 R N 0.660 121.155 120.500 -0.008 0.000 2.092 64 R HA 0.073 4.414 4.340 0.001 0.000 0.231 64 R C 1.966 178.258 176.300 -0.014 0.000 1.119 64 R CA 1.040 57.136 56.100 -0.006 0.000 0.970 64 R CB -0.139 30.157 30.300 -0.007 0.000 0.864 64 R HN 0.109 nan 8.270 nan 0.000 0.440 65 A N 0.718 123.521 122.820 -0.029 0.000 2.209 65 A HA 0.203 4.524 4.320 0.001 0.000 0.212 65 A C 0.939 178.512 177.584 -0.019 0.000 1.158 65 A CA 0.995 53.014 52.037 -0.030 0.000 0.742 65 A CB -0.324 18.647 19.000 -0.049 0.000 0.790 65 A HN 0.476 nan 8.150 nan 0.000 0.472 72 V N 4.208 124.128 119.914 0.011 0.000 2.220 72 V HA -0.235 3.885 4.120 0.001 0.000 0.250 72 V C 0.643 176.743 176.094 0.011 0.000 1.053 72 V CA 2.958 65.264 62.300 0.010 0.000 1.019 72 V CB -0.791 31.037 31.823 0.008 0.000 0.646 72 V HN 0.782 nan 8.190 nan 0.000 0.455 73 N N -1.135 117.571 118.700 0.010 0.000 2.538 73 N HA 0.207 4.948 4.740 0.001 0.000 0.292 73 N C 0.762 176.282 175.510 0.018 0.000 1.262 73 N CA 0.143 53.201 53.050 0.014 0.000 0.976 73 N CB 0.366 38.860 38.487 0.012 0.000 1.161 73 N HN 0.443 nan 8.380 nan 0.000 0.598 74 E N -0.394 119.825 120.200 0.032 0.000 2.026 74 E HA -0.254 4.096 4.350 0.001 0.000 0.206 74 E C 1.283 177.897 176.600 0.023 0.000 1.028 74 E CA 2.796 59.229 56.400 0.055 0.000 0.845 74 E CB -0.895 28.866 29.700 0.102 0.000 0.772 74 E HN 0.658 nan 8.360 nan 0.000 0.462 75 T N -0.330 114.198 114.554 -0.043 0.000 2.653 75 T HA -0.227 4.123 4.350 0.001 0.000 0.268 75 T C 1.713 176.347 174.700 -0.111 0.000 1.035 75 T CA 1.663 63.635 62.100 -0.213 0.000 1.154 75 T CB -1.094 67.600 68.868 -0.289 0.000 0.862 75 T HN 0.503 nan 8.240 nan 0.000 0.441 76 G N 1.525 110.294 108.800 -0.051 0.000 2.469 76 G HA2 -0.262 3.698 3.960 0.001 0.000 0.219 76 G HA3 -0.262 3.698 3.960 0.001 0.000 0.219 76 G C 1.603 176.504 174.900 0.001 0.000 1.150 76 G CA 1.039 46.127 45.100 -0.019 0.000 0.763 76 G HN 0.470 nan 8.290 nan 0.000 0.561 77 K N 0.112 120.520 120.400 0.014 0.000 2.026 77 K HA -0.047 4.274 4.320 0.001 0.000 0.208 77 K C 2.431 179.061 176.600 0.051 0.000 1.048 77 K CA 1.166 57.473 56.287 0.034 0.000 0.929 77 K CB -0.120 32.404 32.500 0.041 0.000 0.713 77 K HN 0.117 nan 8.250 nan 0.000 0.439 78 E N 1.092 121.327 120.200 0.058 0.000 2.160 78 E HA -0.204 4.147 4.350 0.001 0.000 0.195 78 E C 1.818 178.482 176.600 0.107 0.000 0.991 78 E CA 1.141 57.604 56.400 0.106 0.000 0.810 78 E CB -0.004 29.770 29.700 0.123 0.000 0.742 78 E HN 0.266 nan 8.360 nan 0.000 0.466 79 K N 0.187 120.614 120.400 0.046 0.000 2.155 79 K HA -0.036 4.284 4.320 0.001 0.000 0.203 79 K C 1.956 178.580 176.600 0.041 0.000 1.052 79 K CA 0.343 56.656 56.287 0.044 0.000 0.948 79 K CB 0.163 32.668 32.500 0.009 0.000 0.728 79 K HN 0.020 nan 8.250 nan 0.000 0.448 80 L N 1.013 122.259 121.223 0.038 0.000 2.217 80 L HA -0.093 4.248 4.340 0.001 0.000 0.211 80 L C 2.140 179.034 176.870 0.041 0.000 1.107 80 L CA 0.866 55.725 54.840 0.032 0.000 0.783 80 L CB -0.748 41.328 42.059 0.029 0.000 0.919 80 L HN 0.282 nan 8.230 nan 0.000 0.442 81 L N -0.093 121.168 121.223 0.063 0.000 2.362 81 L HA -0.096 4.245 4.340 0.001 0.000 0.219 81 L C 2.252 179.145 176.870 0.039 0.000 1.134 81 L CA 1.262 56.145 54.840 0.071 0.000 0.807 81 L CB -0.307 41.822 42.059 0.117 0.000 0.927 81 L HN 0.101 nan 8.230 nan 0.000 0.447 82 I N -0.937 119.642 120.570 0.016 0.000 2.226 82 I HA -0.287 3.884 4.170 0.001 0.000 0.245 82 I C 2.543 178.647 176.117 -0.023 0.000 1.100 82 I CA 1.409 62.664 61.300 -0.074 0.000 1.374 82 I CB -0.588 37.379 38.000 -0.056 0.000 1.057 82 I HN 0.452 nan 8.210 nan 0.000 0.413 83 S N 0.915 116.619 115.700 0.006 0.000 2.399 83 S HA -0.165 4.306 4.470 0.001 0.000 0.231 83 S C 1.925 176.597 174.600 0.121 0.000 1.022 83 S CA 0.853 59.080 58.200 0.044 0.000 0.983 83 S CB -0.359 62.849 63.200 0.012 0.000 0.803 83 S HN 0.415 nan 8.310 nan 0.000 0.480 84 K N 0.796 121.243 120.400 0.079 0.000 2.155 84 K HA 0.217 4.537 4.320 0.001 0.000 0.203 84 K C 1.949 178.602 176.600 0.087 0.000 1.052 84 K CA 1.150 57.485 56.287 0.080 0.000 0.948 84 K CB -0.305 32.229 32.500 0.056 0.000 0.728 84 K HN 0.442 nan 8.250 nan 0.000 0.448 85 I N 0.348 120.964 120.570 0.077 0.000 2.676 85 I HA -0.200 3.971 4.170 0.001 0.000 0.259 85 I C 2.033 178.250 176.117 0.165 0.000 1.194 85 I CA 0.685 62.035 61.300 0.082 0.000 1.473 85 I CB -0.122 37.869 38.000 -0.016 0.000 1.096 85 I HN 0.050 nan 8.210 nan 0.000 0.443 86 F N 2.206 122.187 119.950 0.052 0.000 2.098 86 F HA -0.215 4.312 4.527 0.001 0.000 0.294 86 F C 2.762 178.682 175.800 0.200 0.000 1.107 86 F CA 2.024 60.103 58.000 0.132 0.000 1.234 86 F CB -0.578 38.422 39.000 -0.001 0.000 1.002 86 F HN 0.068 nan 8.300 nan 0.000 0.472 87 T N -2.047 112.583 114.554 0.126 0.000 3.051 87 T HA -0.086 4.265 4.350 0.001 0.000 0.269 87 T C 0.736 175.403 174.700 -0.055 0.000 1.127 87 T CA 1.060 63.169 62.100 0.015 0.000 1.107 87 T CB -0.558 68.364 68.868 0.090 0.000 0.898 87 T HN 0.250 nan 8.240 nan 0.000 0.517 88 N N 1.398 120.072 118.700 -0.043 0.000 2.726 88 N HA 0.313 5.053 4.740 0.001 0.000 0.253 88 N C -2.251 173.208 175.510 -0.084 0.000 1.530 88 N CA -1.891 51.112 53.050 -0.079 0.000 0.772 88 N CB 1.429 39.901 38.487 -0.025 0.000 1.220 88 N HN -0.074 nan 8.380 nan 0.000 0.508 89 P HA -0.142 nan 4.420 nan 0.000 0.223 89 P C 0.035 177.301 177.300 -0.058 0.000 1.140 89 P CA 1.043 64.024 63.100 -0.199 0.000 0.783 89 P CB 0.456 31.701 31.700 -0.760 0.000 0.759 90 D N 0.243 120.598 120.400 -0.074 0.000 2.178 90 D HA -0.090 4.551 4.640 0.001 0.000 0.201 90 D C 1.778 178.118 176.300 0.066 0.000 0.980 90 D CA 0.865 54.858 54.000 -0.013 0.000 0.842 90 D CB -0.763 40.018 40.800 -0.032 0.000 0.948 90 D HN 0.302 nan 8.370 nan 0.000 0.472 91 L N -0.268 121.003 121.223 0.080 0.000 2.627 91 L HA 0.082 4.423 4.340 0.001 0.000 0.233 91 L C 1.688 178.664 176.870 0.176 0.000 1.144 91 L CA -0.285 54.620 54.840 0.109 0.000 0.892 91 L CB -0.312 41.797 42.059 0.083 0.000 1.039 91 L HN -0.099 nan 8.230 nan 0.000 0.442 92 F N 1.467 121.461 119.950 0.074 0.000 2.022 92 F HA -0.224 4.304 4.527 0.001 0.000 0.293 92 F C 2.261 178.203 175.800 0.236 0.000 1.142 92 F CA 1.881 59.964 58.000 0.139 0.000 1.177 92 F CB -0.049 38.987 39.000 0.060 0.000 0.982 92 F HN 0.166 nan 8.300 nan 0.000 0.473 93 D N 0.579 121.189 120.400 0.350 0.000 2.177 93 D HA -0.307 4.334 4.640 0.001 0.000 0.189 93 D C 2.183 178.576 176.300 0.155 0.000 1.002 93 D CA 1.947 56.108 54.000 0.267 0.000 0.845 93 D CB -0.812 40.127 40.800 0.231 0.000 0.960 93 D HN 0.304 nan 8.370 nan 0.000 0.447 94 K N 0.589 121.062 120.400 0.123 0.000 2.052 94 K HA -0.239 4.082 4.320 0.001 0.000 0.215 94 K C 1.761 178.400 176.600 0.066 0.000 1.053 94 K CA 2.031 58.368 56.287 0.083 0.000 0.934 94 K CB -0.076 32.471 32.500 0.077 0.000 0.717 94 K HN 0.056 nan 8.250 nan 0.000 0.450 95 N N -0.626 118.132 118.700 0.096 0.000 2.300 95 N HA -0.066 4.675 4.740 0.001 0.000 0.179 95 N C 1.354 176.864 175.510 -0.000 0.000 1.016 95 N CA 0.721 53.834 53.050 0.105 0.000 0.876 95 N CB -0.163 38.475 38.487 0.252 0.000 0.979 95 N HN 0.132 nan 8.380 nan 0.000 0.432 96 F N 1.924 121.745 119.950 -0.215 0.000 2.234 96 F HA -0.055 4.472 4.527 0.001 0.000 0.299 96 F C 1.889 177.553 175.800 -0.227 0.000 1.087 96 F CA 1.276 59.031 58.000 -0.409 0.000 1.340 96 F CB -0.161 38.510 39.000 -0.549 0.000 1.031 96 F HN 0.061 nan 8.300 nan 0.000 0.500 97 Q N -0.497 119.214 119.800 -0.147 0.000 2.291 97 Q HA -0.165 4.176 4.340 0.001 0.000 0.205 97 Q C 2.258 178.130 176.000 -0.214 0.000 0.970 97 Q CA 1.240 56.937 55.803 -0.176 0.000 0.876 97 Q CB -0.208 28.505 28.738 -0.041 0.000 0.935 97 Q HN 0.432 nan 8.270 nan 0.000 0.455 98 R N 0.290 120.675 120.500 -0.190 0.000 2.090 98 R HA -0.034 4.307 4.340 0.001 0.000 0.219 98 R C 1.936 178.088 176.300 -0.247 0.000 1.100 98 R CA 0.531 56.530 56.100 -0.170 0.000 0.991 98 R CB 0.235 30.481 30.300 -0.090 0.000 0.893 98 R HN 0.133 nan 8.270 nan 0.000 0.443 99 I N 1.623 121.990 120.570 -0.339 0.000 2.193 99 I HA -0.194 3.977 4.170 0.001 0.000 0.240 99 I C 2.475 178.342 176.117 -0.416 0.000 1.084 99 I CA 1.130 62.209 61.300 -0.368 0.000 1.365 99 I CB -1.295 36.355 38.000 -0.584 0.000 1.064 99 I HN 0.320 nan 8.210 nan 0.000 0.410 100 E N 1.436 121.253 120.200 -0.638 0.000 2.108 100 E HA -0.236 4.115 4.350 0.001 0.000 0.203 100 E C -0.551 175.779 176.600 -0.450 0.000 1.022 100 E CA 2.163 58.172 56.400 -0.652 0.000 0.823 100 E CB -1.236 27.904 29.700 -0.934 0.000 0.744 100 E HN 0.268 nan 8.360 nan 0.000 0.456 101 P HA -0.040 nan 4.420 nan 0.000 0.226 101 P C 0.815 177.956 177.300 -0.265 0.000 1.153 101 P CA 1.344 64.284 63.100 -0.266 0.000 0.777 101 P CB 0.021 31.591 31.700 -0.216 0.000 0.794 102 K N -0.455 119.756 120.400 -0.315 0.000 2.361 102 K HA 0.087 4.408 4.320 0.001 0.000 0.194 102 K C 1.935 178.372 176.600 -0.271 0.000 1.032 102 K CA -0.073 55.992 56.287 -0.370 0.000 1.048 102 K CB -0.002 32.129 32.500 -0.616 0.000 0.842 102 K HN 0.085 nan 8.250 nan 0.000 0.526 103 R N 1.033 121.397 120.500 -0.226 0.000 2.267 103 R HA -0.177 4.164 4.340 0.001 0.000 0.259 103 R C 1.135 177.531 176.300 0.160 0.000 1.192 103 R CA 1.435 57.485 56.100 -0.084 0.000 1.013 103 R CB -0.586 29.364 30.300 -0.583 0.000 0.877 103 R HN 0.179 nan 8.270 nan 0.000 0.474 104 L N 0.337 121.583 121.223 0.038 0.000 2.808 104 L HA 0.175 4.516 4.340 0.001 0.000 0.246 104 L C 1.217 178.126 176.870 0.065 0.000 1.153 104 L CA -0.095 54.795 54.840 0.084 0.000 0.956 104 L CB 0.547 42.609 42.059 0.004 0.000 1.270 104 L HN 0.119 nan 8.230 nan 0.000 0.528 105 T N -0.014 114.551 114.554 0.017 0.000 2.803 105 T HA -0.095 4.256 4.350 0.001 0.000 0.269 105 T C 0.873 175.647 174.700 0.124 0.000 1.052 105 T CA 1.531 63.631 62.100 0.001 0.000 1.136 105 T CB -0.052 68.694 68.868 -0.204 0.000 0.864 105 T HN 0.565 nan 8.240 nan 0.000 0.467 106 S N -1.741 114.091 115.700 0.220 0.000 2.611 106 S HA 0.372 4.842 4.470 0.001 0.000 0.270 106 S C 0.414 175.139 174.600 0.208 0.000 1.131 106 S CA -0.891 57.419 58.200 0.183 0.000 0.826 106 S CB 0.339 63.660 63.200 0.202 0.000 1.095 106 S HN 0.026 nan 8.310 nan 0.000 0.461 107 L N 1.146 122.450 121.223 0.134 0.000 2.127 107 L HA -0.124 4.217 4.340 0.001 0.000 0.211 107 L C 2.790 179.801 176.870 0.235 0.000 1.089 107 L CA 1.274 56.221 54.840 0.179 0.000 0.757 107 L CB -0.500 41.641 42.059 0.136 0.000 0.899 107 L HN 0.689 nan 8.230 nan 0.000 0.434 108 Q N -0.828 119.057 119.800 0.142 0.000 2.084 108 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 108 Q C 2.170 178.205 176.000 0.059 0.000 0.978 108 Q CA 1.754 57.592 55.803 0.059 0.000 0.844 108 Q CB -0.318 28.376 28.738 -0.073 0.000 0.898 108 Q HN 0.506 nan 8.270 nan 0.000 0.426 109 Y N -0.670 119.725 120.300 0.159 0.000 2.263 109 Y HA -0.172 4.379 4.550 0.001 0.000 0.292 109 Y C 2.022 178.066 175.900 0.239 0.000 1.130 109 Y CA 0.739 58.931 58.100 0.154 0.000 1.179 109 Y CB -0.442 38.076 38.460 0.097 0.000 0.998 109 Y HN 0.078 nan 8.280 nan 0.000 0.532 110 F N -0.405 119.720 119.950 0.293 0.000 2.134 110 F HA -0.229 4.299 4.527 0.002 0.000 0.299 110 F C 2.700 178.712 175.800 0.353 0.000 1.097 110 F CA 1.648 59.841 58.000 0.321 0.000 1.264 110 F CB -0.690 38.466 39.000 0.261 0.000 1.001 110 F HN -0.038 nan 8.300 nan 0.000 0.479 111 S N 0.319 116.220 115.700 0.335 0.000 2.356 111 S HA -0.183 4.288 4.470 0.001 0.000 0.223 111 S C 2.203 176.886 174.600 0.138 0.000 1.032 111 S CA 1.699 60.017 58.200 0.196 0.000 1.005 111 S CB -0.578 62.736 63.200 0.190 0.000 0.867 111 S HN 0.415 nan 8.310 nan 0.000 0.449 112 I N 0.457 121.135 120.570 0.179 0.000 2.163 112 I HA -0.201 3.969 4.170 0.001 0.000 0.243 112 I C 2.316 178.624 176.117 0.319 0.000 1.085 112 I CA 1.900 63.334 61.300 0.224 0.000 1.347 112 I CB -0.585 37.542 38.000 0.212 0.000 1.044 112 I HN 0.448 nan 8.210 nan 0.000 0.408 113 Y N 1.827 122.196 120.300 0.114 0.000 2.114 113 Y HA -0.266 4.285 4.550 0.001 0.000 0.282 113 Y C 2.271 178.214 175.900 0.072 0.000 1.165 113 Y CA 1.639 59.774 58.100 0.058 0.000 1.148 113 Y CB -0.572 37.853 38.460 -0.058 0.000 0.972 113 Y HN 0.028 nan 8.280 nan 0.000 0.504 114 L N -0.215 120.843 121.223 -0.276 0.000 2.127 114 L HA -0.183 4.157 4.340 0.001 0.000 0.211 114 L C 2.704 179.442 176.870 -0.221 0.000 1.089 114 L CA 1.199 55.805 54.840 -0.389 0.000 0.757 114 L CB -1.286 40.629 42.059 -0.240 0.000 0.899 114 L HN 0.465 nan 8.230 nan 0.000 0.434 115 G N -0.968 107.807 108.800 -0.041 0.000 2.418 115 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 115 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 115 G C 1.289 176.181 174.900 -0.013 0.000 1.158 115 G CA 0.513 45.597 45.100 -0.026 0.000 0.771 115 G HN 0.220 nan 8.290 nan 0.000 0.545 116 Y N 0.767 121.041 120.300 -0.043 0.000 2.114 116 Y HA -0.073 4.477 4.550 0.001 0.000 0.284 116 Y C 2.895 178.763 175.900 -0.054 0.000 1.143 116 Y CA 0.729 58.865 58.100 0.061 0.000 1.135 116 Y CB -0.233 38.312 38.460 0.141 0.000 0.980 116 Y HN 0.050 nan 8.280 nan 0.000 0.499 117 I N -0.960 119.492 120.570 -0.196 0.000 2.315 117 I HA -0.325 3.846 4.170 0.001 0.000 0.251 117 I C 2.552 178.315 176.117 -0.590 0.000 1.125 117 I CA 1.698 62.662 61.300 -0.560 0.000 1.392 117 I CB -1.556 35.783 38.000 -1.103 0.000 1.065 117 I HN 0.208 nan 8.210 nan 0.000 0.424 118 S N 0.769 116.231 115.700 -0.396 0.000 2.371 118 S HA -0.044 4.426 4.470 0.001 0.000 0.224 118 S C 2.088 176.605 174.600 -0.138 0.000 1.029 118 S CA 0.757 58.778 58.200 -0.299 0.000 0.978 118 S CB -0.074 62.993 63.200 -0.220 0.000 0.833 118 S HN 0.364 nan 8.310 nan 0.000 0.466 119 I N 1.643 122.177 120.570 -0.060 0.000 2.286 119 I HA -0.138 4.032 4.170 0.001 0.000 0.248 119 I C 2.745 178.827 176.117 -0.059 0.000 1.115 119 I CA 1.079 62.405 61.300 0.043 0.000 1.392 119 I CB -0.496 37.609 38.000 0.177 0.000 1.065 119 I HN 0.375 nan 8.210 nan 0.000 0.418 120 A N -0.088 122.623 122.820 -0.182 0.000 1.930 120 A HA -0.202 4.119 4.320 0.001 0.000 0.217 120 A C 2.066 179.612 177.584 -0.063 0.000 1.175 120 A CA 1.293 53.132 52.037 -0.331 0.000 0.627 120 A CB -1.018 17.756 19.000 -0.377 0.000 0.815 120 A HN 0.478 nan 8.150 nan 0.000 0.443 121 H N -2.970 115.991 119.070 -0.181 0.000 2.546 121 H HA -0.087 4.470 4.556 0.001 0.000 0.277 121 H C 1.939 177.214 175.328 -0.088 0.000 1.004 121 H CA 1.056 57.028 56.048 -0.126 0.000 1.231 121 H CB 0.164 29.857 29.762 -0.115 0.000 1.382 121 H HN 0.780 nan 8.280 nan 0.000 0.580 122 H N -0.202 118.805 119.070 -0.105 0.000 2.320 122 H HA -0.073 4.484 4.556 0.001 0.000 0.309 122 H C 0.996 176.156 175.328 -0.280 0.000 1.057 122 H CA 1.162 57.069 56.048 -0.234 0.000 1.374 122 H CB -0.007 29.538 29.762 -0.362 0.000 1.421 122 H HN 0.155 nan 8.280 nan 0.000 0.532 123 Y N 0.759 120.971 120.300 -0.147 0.000 2.471 123 Y HA 0.144 4.695 4.550 0.001 0.000 0.286 123 Y C 0.134 175.906 175.900 -0.214 0.000 1.188 123 Y CA 0.222 58.177 58.100 -0.241 0.000 1.286 123 Y CB -0.790 37.539 38.460 -0.218 0.000 1.072 123 Y HN 0.264 nan 8.280 nan 0.000 0.517 124 N N 0.266 118.920 118.700 -0.077 0.000 2.727 124 N HA -0.203 4.537 4.740 0.001 0.000 0.251 124 N C -1.102 174.343 175.510 -0.108 0.000 1.040 124 N CA 0.482 53.475 53.050 -0.096 0.000 0.712 124 N CB -1.574 36.861 38.487 -0.086 0.000 0.912 124 N HN 0.309 nan 8.380 nan 0.000 0.545 125 I N 0.377 120.845 120.570 -0.170 0.000 2.385 125 I HA 0.129 4.300 4.170 0.001 0.000 0.294 125 I C 0.836 176.863 176.117 -0.150 0.000 0.988 125 I CA -0.626 60.537 61.300 -0.228 0.000 1.265 125 I CB 1.066 38.739 38.000 -0.544 0.000 1.388 125 I HN 0.107 nan 8.210 nan 0.000 0.480 126 E N 4.995 125.158 120.200 -0.063 0.000 2.324 126 E HA 0.156 4.507 4.350 0.001 0.000 0.271 126 E C -0.446 176.197 176.600 0.072 0.000 1.028 126 E CA -0.085 56.324 56.400 0.014 0.000 0.890 126 E CB 1.053 30.779 29.700 0.043 0.000 1.004 126 E HN 0.457 nan 8.360 nan 0.000 0.431 127 V N 1.495 121.484 119.914 0.126 0.000 2.468 127 V HA 0.187 4.307 4.120 0.001 0.000 0.256 127 V C -1.844 174.443 176.094 0.321 0.000 0.998 127 V CA -1.333 61.111 62.300 0.239 0.000 1.114 127 V CB 0.525 32.439 31.823 0.151 0.000 1.378 127 V HN 0.570 nan 8.190 nan 0.000 0.573 128 P HA -0.260 nan 4.420 nan 0.000 0.217 128 P C 1.707 179.160 177.300 0.256 0.000 1.148 128 P CA 2.614 65.848 63.100 0.223 0.000 0.834 128 P CB -0.063 31.737 31.700 0.167 0.000 0.783 129 T N -3.587 111.154 114.554 0.311 0.000 2.788 129 T HA -0.200 4.150 4.350 0.001 0.000 0.268 129 T C 1.692 176.601 174.700 0.349 0.000 1.044 129 T CA 0.653 62.925 62.100 0.288 0.000 1.139 129 T CB -1.384 67.655 68.868 0.285 0.000 0.867 129 T HN -0.088 nan 8.240 nan 0.000 0.454 130 F N 3.311 123.447 119.950 0.310 0.000 2.027 130 F HA -0.193 4.335 4.527 0.002 0.000 0.297 130 F C 2.054 177.993 175.800 0.233 0.000 1.129 130 F CA 1.873 60.062 58.000 0.315 0.000 1.195 130 F CB -1.024 38.149 39.000 0.288 0.000 0.960 130 F HN 0.210 nan 8.300 nan 0.000 0.485 131 N N -0.469 118.327 118.700 0.161 0.000 2.348 131 N HA -0.184 4.557 4.740 0.001 0.000 0.185 131 N C 1.545 177.054 175.510 -0.003 0.000 1.019 131 N CA 1.091 54.147 53.050 0.010 0.000 0.880 131 N CB -0.111 38.447 38.487 0.119 0.000 0.965 131 N HN 0.408 nan 8.380 nan 0.000 0.437 132 K N -0.442 119.992 120.400 0.055 0.000 2.243 132 K HA 0.002 4.322 4.320 0.001 0.000 0.201 132 K C 1.955 178.573 176.600 0.029 0.000 1.051 132 K CA 1.322 57.637 56.287 0.047 0.000 0.970 132 K CB 0.255 32.799 32.500 0.072 0.000 0.755 132 K HN 0.288 nan 8.250 nan 0.000 0.465 133 T N -1.608 112.967 114.554 0.035 0.000 2.971 133 T HA 0.059 4.409 4.350 0.001 0.000 0.252 133 T C 1.753 176.475 174.700 0.036 0.000 1.022 133 T CA -0.269 61.856 62.100 0.041 0.000 0.980 133 T CB -0.028 68.884 68.868 0.073 0.000 1.044 133 T HN -0.050 nan 8.240 nan 0.000 0.501 134 I N 3.398 123.927 120.570 -0.067 0.000 2.113 134 I HA -0.201 3.970 4.170 0.001 0.000 0.242 134 I C 2.255 178.394 176.117 0.038 0.000 1.064 134 I CA 1.801 63.054 61.300 -0.078 0.000 1.320 134 I CB -0.925 36.739 38.000 -0.561 0.000 1.028 134 I HN 0.271 nan 8.210 nan 0.000 0.406 135 T N -0.734 113.817 114.554 -0.005 0.000 2.746 135 T HA -0.187 4.164 4.350 0.001 0.000 0.267 135 T C 2.101 176.835 174.700 0.057 0.000 1.039 135 T CA 1.773 63.893 62.100 0.033 0.000 1.142 135 T CB -0.504 68.373 68.868 0.015 0.000 0.866 135 T HN 0.458 nan 8.240 nan 0.000 0.444 136 S N 0.588 116.316 115.700 0.047 0.000 2.402 136 S HA -0.144 4.326 4.470 0.001 0.000 0.229 136 S C 1.668 176.310 174.600 0.070 0.000 1.021 136 S CA 1.181 59.409 58.200 0.047 0.000 0.974 136 S CB -0.492 62.721 63.200 0.022 0.000 0.800 136 S HN 0.363 nan 8.310 nan 0.000 0.484 137 D N 1.572 122.030 120.400 0.096 0.000 2.084 137 D HA -0.039 4.602 4.640 0.001 0.000 0.196 137 D C 1.961 178.286 176.300 0.043 0.000 0.985 137 D CA 1.098 55.162 54.000 0.106 0.000 0.826 137 D CB -0.549 40.424 40.800 0.289 0.000 0.978 137 D HN 0.384 nan 8.370 nan 0.000 0.456 138 L N 0.537 121.825 121.223 0.109 0.000 2.127 138 L HA -0.161 4.180 4.340 0.001 0.000 0.211 138 L C 2.275 179.225 176.870 0.134 0.000 1.089 138 L CA 1.130 56.059 54.840 0.148 0.000 0.757 138 L CB -0.343 41.843 42.059 0.211 0.000 0.899 138 L HN 0.021 nan 8.230 nan 0.000 0.434 139 K N -1.106 119.355 120.400 0.101 0.000 2.062 139 K HA -0.177 4.143 4.320 0.001 0.000 0.205 139 K C 2.146 178.780 176.600 0.056 0.000 1.051 139 K CA 0.996 57.334 56.287 0.086 0.000 0.941 139 K CB -0.354 32.190 32.500 0.073 0.000 0.719 139 K HN 0.405 nan 8.250 nan 0.000 0.440 140 H N 1.338 120.381 119.070 -0.044 0.000 2.353 140 H HA -0.066 4.490 4.556 0.001 0.000 0.300 140 H C 1.914 177.152 175.328 -0.150 0.000 1.090 140 H CA 1.314 57.313 56.048 -0.082 0.000 1.327 140 H CB 0.139 29.848 29.762 -0.089 0.000 1.383 140 H HN 0.099 nan 8.280 nan 0.000 0.508 141 L N -0.587 120.416 121.223 -0.367 0.000 2.131 141 L HA -0.122 4.219 4.340 0.001 0.000 0.206 141 L C 1.513 177.972 176.870 -0.685 0.000 1.087 141 L CA 0.784 55.238 54.840 -0.644 0.000 0.767 141 L CB -0.152 41.425 42.059 -0.804 0.000 0.917 141 L HN 0.236 nan 8.230 nan 0.000 0.441 142 Y N -1.746 118.523 120.300 -0.051 0.000 2.481 142 Y HA 0.070 4.621 4.550 0.001 0.000 0.247 142 Y C 1.712 177.634 175.900 0.036 0.000 1.151 142 Y CA -0.567 57.557 58.100 0.041 0.000 1.238 142 Y CB -0.042 38.478 38.460 0.099 0.000 1.179 142 Y HN 0.041 nan 8.280 nan 0.000 0.524 143 D N 0.844 121.298 120.400 0.091 0.000 2.144 143 D HA -0.124 4.517 4.640 0.001 0.000 0.199 143 D C 1.041 177.369 176.300 0.046 0.000 0.984 143 D CA 1.520 55.562 54.000 0.069 0.000 0.834 143 D CB 0.043 40.865 40.800 0.035 0.000 0.955 143 D HN 0.303 nan 8.370 nan 0.000 0.465 144 K N 0.091 120.493 120.400 0.004 0.000 2.455 144 K HA 0.171 4.491 4.320 0.001 0.000 0.206 144 K C 0.110 176.693 176.600 -0.028 0.000 1.027 144 K CA -0.420 55.859 56.287 -0.013 0.000 1.113 144 K CB 1.127 33.604 32.500 -0.039 0.000 0.850 144 K HN -0.127 nan 8.250 nan 0.000 0.503 145 R N 1.016 121.517 120.500 0.002 0.000 2.539 145 R HA 0.077 4.417 4.340 0.001 0.000 0.275 145 R C 1.288 177.496 176.300 -0.153 0.000 1.077 145 R CA 0.288 56.334 56.100 -0.091 0.000 1.097 145 R CB 0.969 31.265 30.300 -0.007 0.000 1.018 145 R HN 0.231 nan 8.270 nan 0.000 0.483 146 T N -3.013 111.361 114.554 -0.300 0.000 3.028 146 T HA 0.122 4.473 4.350 0.001 0.000 0.250 146 T C 0.446 174.905 174.700 -0.401 0.000 0.979 146 T CA 0.085 62.044 62.100 -0.236 0.000 1.004 146 T CB 0.468 69.259 68.868 -0.129 0.000 1.120 146 T HN 0.496 nan 8.240 nan 0.000 0.482 147 T N 1.041 115.207 114.554 -0.646 0.000 2.906 147 T HA 0.750 5.100 4.350 0.001 0.000 0.295 147 T C -1.482 172.524 174.700 -1.158 0.000 1.075 147 T CA -0.682 61.011 62.100 -0.679 0.000 1.005 147 T CB 1.804 70.415 68.868 -0.429 0.000 1.136 147 T HN 0.192 nan 8.240 nan 0.000 0.498 148 F N 0.021 119.716 119.950 -0.425 0.000 2.593 148 F HA 0.806 5.334 4.527 0.000 0.000 0.320 148 F C -0.686 174.725 175.800 -0.649 0.000 1.060 148 F CA -1.292 56.461 58.000 -0.412 0.000 0.940 148 F CB 1.399 40.342 39.000 -0.095 0.000 1.268 148 F HN 0.486 nan 8.300 nan 0.000 0.475 149 F N -0.807 119.341 119.950 0.329 0.000 2.639 149 F HA 0.581 5.109 4.527 0.001 0.000 0.339 149 F C 1.421 177.410 175.800 0.315 0.000 1.071 149 F CA -0.799 57.372 58.000 0.286 0.000 0.994 149 F CB 0.454 39.547 39.000 0.156 0.000 1.341 149 F HN 0.564 nan 8.300 nan 0.000 0.498 150 G N 0.364 109.503 108.800 0.564 0.000 2.513 150 G HA2 -0.314 3.647 3.960 0.001 0.000 0.219 150 G HA3 -0.314 3.647 3.960 0.001 0.000 0.219 150 G C 1.545 176.598 174.900 0.256 0.000 1.160 150 G CA 1.478 46.782 45.100 0.340 0.000 0.767 150 G HN 0.573 nan 8.290 nan 0.000 0.571 151 I N 1.271 122.014 120.570 0.289 0.000 2.315 151 I HA -0.148 4.022 4.170 0.001 0.000 0.251 151 I C 1.970 178.260 176.117 0.290 0.000 1.125 151 I CA 1.474 62.924 61.300 0.249 0.000 1.392 151 I CB -0.224 37.908 38.000 0.220 0.000 1.065 151 I HN 0.108 nan 8.210 nan 0.000 0.424 152 D N -0.329 120.286 120.400 0.358 0.000 2.144 152 D HA -0.162 4.479 4.640 0.001 0.000 0.199 152 D C 2.269 178.695 176.300 0.210 0.000 0.984 152 D CA 1.590 55.822 54.000 0.388 0.000 0.834 152 D CB -0.248 40.866 40.800 0.522 0.000 0.955 152 D HN 0.421 nan 8.370 nan 0.000 0.465 153 C N 0.636 120.024 119.300 0.146 0.000 2.464 153 C HA -0.003 4.457 4.460 0.001 0.000 0.278 153 C C 2.577 177.631 174.990 0.106 0.000 1.375 153 C CA -0.108 58.963 59.018 0.088 0.000 1.761 153 C CB -0.484 27.283 27.740 0.045 0.000 1.944 153 C HN 0.399 nan 8.230 nan 0.000 0.509 154 E N 1.003 121.282 120.200 0.132 0.000 2.072 154 E HA -0.142 4.209 4.350 0.001 0.000 0.191 154 E C 1.956 178.640 176.600 0.141 0.000 0.985 154 E CA 1.050 57.522 56.400 0.120 0.000 0.801 154 E CB -0.074 29.703 29.700 0.128 0.000 0.750 154 E HN 0.595 nan 8.360 nan 0.000 0.452 155 I N 0.405 121.101 120.570 0.210 0.000 2.127 155 I HA -0.285 3.885 4.170 0.001 0.000 0.241 155 I C 2.435 178.678 176.117 0.209 0.000 1.075 155 I CA 0.847 62.316 61.300 0.280 0.000 1.334 155 I CB -0.221 38.053 38.000 0.456 0.000 1.040 155 I HN 0.074 nan 8.210 nan 0.000 0.405 156 V N -0.169 119.833 119.914 0.147 0.000 2.392 156 V HA -0.336 3.784 4.120 0.001 0.000 0.249 156 V C 2.588 178.721 176.094 0.065 0.000 1.059 156 V CA 2.263 64.609 62.300 0.076 0.000 1.051 156 V CB -0.424 31.408 31.823 0.016 0.000 0.658 156 V HN 0.418 nan 8.190 nan 0.000 0.455 157 S N -0.442 115.293 115.700 0.059 0.000 2.383 157 S HA -0.191 4.280 4.470 0.001 0.000 0.227 157 S C 1.761 176.373 174.600 0.020 0.000 1.026 157 S CA 1.974 60.188 58.200 0.023 0.000 0.981 157 S CB -0.481 62.730 63.200 0.018 0.000 0.818 157 S HN 0.766 nan 8.310 nan 0.000 0.472 158 N N 0.670 119.394 118.700 0.041 0.000 2.142 158 N HA 0.002 4.742 4.740 0.001 0.000 0.186 158 N C 1.729 177.254 175.510 0.024 0.000 1.023 158 N CA 1.254 54.312 53.050 0.014 0.000 0.852 158 N CB -0.218 38.285 38.487 0.026 0.000 0.998 158 N HN 0.305 nan 8.380 nan 0.000 0.424 159 L N 1.031 122.306 121.223 0.086 0.000 2.042 159 L HA -0.171 4.170 4.340 0.001 0.000 0.210 159 L C 2.039 178.965 176.870 0.094 0.000 1.076 159 L CA 0.994 55.906 54.840 0.121 0.000 0.749 159 L CB -0.563 41.592 42.059 0.161 0.000 0.893 159 L HN 0.239 nan 8.230 nan 0.000 0.432 160 L N -0.052 121.213 121.223 0.070 0.000 2.349 160 L HA -0.212 4.129 4.340 0.001 0.000 0.220 160 L C 1.880 178.787 176.870 0.062 0.000 1.130 160 L CA 0.993 55.880 54.840 0.079 0.000 0.791 160 L CB -0.583 41.509 42.059 0.055 0.000 0.918 160 L HN 0.371 nan 8.230 nan 0.000 0.444 161 N N -0.552 118.165 118.700 0.028 0.000 2.299 161 N HA -0.039 4.702 4.740 0.001 0.000 0.187 161 N C 0.765 176.283 175.510 0.014 0.000 1.099 161 N CA 0.530 53.581 53.050 0.003 0.000 0.867 161 N CB 0.673 39.131 38.487 -0.049 0.000 0.974 161 N HN 0.160 nan 8.380 nan 0.000 0.477 162 V N -2.888 117.050 119.914 0.040 0.000 3.355 162 V HA 0.502 4.623 4.120 0.001 0.000 0.330 162 V C -0.666 175.591 176.094 0.273 0.000 1.479 162 V CA -0.475 61.861 62.300 0.059 0.000 1.150 162 V CB 0.016 31.643 31.823 -0.327 0.000 1.044 162 V HN -0.083 nan 8.190 nan 0.000 0.501 163 L N 0.681 122.039 121.223 0.225 0.000 2.469 163 L HA 0.844 5.185 4.340 0.001 0.000 0.256 163 L C -2.813 174.158 176.870 0.168 0.000 1.006 163 L CA -1.682 53.296 54.840 0.230 0.000 0.832 163 L CB 2.404 44.592 42.059 0.214 0.000 1.421 163 L HN -0.061 nan 8.230 nan 0.000 0.410 164 P HA 0.087 nan 4.420 nan 0.000 0.267 164 P C 0.103 177.482 177.300 0.132 0.000 1.205 164 P CA 0.083 63.262 63.100 0.132 0.000 0.765 164 P CB 0.211 31.971 31.700 0.101 0.000 0.828 165 Y N 3.927 124.261 120.300 0.056 0.000 2.173 165 Y HA -0.342 4.209 4.550 0.001 0.000 0.282 165 Y C 2.220 178.150 175.900 0.050 0.000 1.192 165 Y CA 2.286 60.416 58.100 0.050 0.000 1.176 165 Y CB -0.357 38.131 38.460 0.046 0.000 0.969 165 Y HN 0.386 nan 8.280 nan 0.000 0.519 166 E N 0.586 120.782 120.200 -0.008 0.000 2.097 166 E HA -0.244 4.106 4.350 0.001 0.000 0.196 166 E C 1.806 178.331 176.600 -0.125 0.000 1.000 166 E CA 2.206 58.559 56.400 -0.078 0.000 0.804 166 E CB -0.295 29.421 29.700 0.026 0.000 0.740 166 E HN 0.705 nan 8.360 nan 0.000 0.454 167 E N -1.039 119.124 120.200 -0.061 0.000 2.482 167 E HA -0.040 4.311 4.350 0.001 0.000 0.196 167 E C 1.520 178.082 176.600 -0.062 0.000 1.047 167 E CA 0.553 56.931 56.400 -0.037 0.000 0.869 167 E CB 0.456 30.167 29.700 0.019 0.000 0.836 167 E HN 0.172 nan 8.360 nan 0.000 0.520 168 V N 0.106 119.936 119.914 -0.140 0.000 2.908 168 V HA -0.154 3.966 4.120 0.001 0.000 0.240 168 V C 2.327 178.288 176.094 -0.221 0.000 1.117 168 V CA 1.131 63.350 62.300 -0.136 0.000 1.133 168 V CB 0.073 31.847 31.823 -0.082 0.000 0.857 168 V HN 0.285 nan 8.190 nan 0.000 0.478 169 S N 2.504 117.941 115.700 -0.438 0.000 2.381 169 S HA -0.322 4.149 4.470 0.001 0.000 0.230 169 S C 2.117 176.599 174.600 -0.198 0.000 1.052 169 S CA 2.260 60.225 58.200 -0.391 0.000 1.068 169 S CB -1.140 61.682 63.200 -0.630 0.000 0.918 169 S HN 0.747 nan 8.310 nan 0.000 0.448 170 S N 2.058 117.652 115.700 -0.177 0.000 2.419 170 S HA 0.069 4.540 4.470 0.001 0.000 0.233 170 S C 1.826 176.358 174.600 -0.114 0.000 1.016 170 S CA 1.070 59.196 58.200 -0.122 0.000 0.974 170 S CB -0.893 62.254 63.200 -0.088 0.000 0.786 170 S HN 0.636 nan 8.310 nan 0.000 0.492 171 I N 0.953 121.438 120.570 -0.141 0.000 2.500 171 I HA -0.014 4.157 4.170 0.001 0.000 0.252 171 I C 2.218 178.175 176.117 -0.266 0.000 1.142 171 I CA 0.889 62.059 61.300 -0.216 0.000 1.451 171 I CB -0.318 37.532 38.000 -0.251 0.000 1.093 171 I HN 0.279 nan 8.210 nan 0.000 0.430 172 I N 0.565 121.049 120.570 -0.142 0.000 2.286 172 I HA -0.206 3.964 4.170 0.001 0.000 0.245 172 I C 2.437 178.595 176.117 0.069 0.000 1.104 172 I CA 0.827 62.115 61.300 -0.019 0.000 1.397 172 I CB -0.377 37.708 38.000 0.142 0.000 1.072 172 I HN 0.096 nan 8.210 nan 0.000 0.417 173 K N 0.573 120.990 120.400 0.029 0.000 2.077 173 K HA -0.121 4.200 4.320 0.001 0.000 0.213 173 K C -1.107 175.542 176.600 0.082 0.000 1.051 173 K CA 1.229 57.550 56.287 0.056 0.000 0.929 173 K CB -2.182 30.263 32.500 -0.092 0.000 0.715 173 K HN 0.318 nan 8.250 nan 0.000 0.451 177 P HA 0.328 nan 4.420 nan 0.000 0.277 177 P C -0.682 176.715 177.300 0.162 0.000 1.240 177 P CA -0.195 63.016 63.100 0.186 0.000 0.798 177 P CB 1.090 32.732 31.700 -0.097 0.000 0.979 178 I N 2.434 123.157 120.570 0.254 0.000 2.496 178 I HA -0.035 4.136 4.170 0.001 0.000 0.285 178 I C 1.657 177.916 176.117 0.237 0.000 1.080 178 I CA -0.049 61.359 61.300 0.181 0.000 1.404 178 I CB 1.146 39.255 38.000 0.182 0.000 1.403 178 I HN 0.263 nan 8.210 nan 0.000 0.539 179 V N 1.824 121.831 119.914 0.155 0.000 3.523 179 V HA 0.375 4.496 4.120 0.001 0.000 0.255 179 V C 0.311 176.404 176.094 -0.002 0.000 1.226 179 V CA 0.498 62.873 62.300 0.126 0.000 1.092 179 V CB 0.573 32.454 31.823 0.097 0.000 0.817 179 V HN 0.620 nan 8.190 nan 0.000 0.458 180 D N 0.455 120.808 120.400 -0.079 0.000 2.547 180 D HA 0.554 5.195 4.640 0.001 0.000 0.231 180 D C -1.031 175.003 176.300 -0.444 0.000 1.099 180 D CA -0.004 53.791 54.000 -0.342 0.000 0.901 180 D CB 2.262 42.705 40.800 -0.596 0.000 1.478 180 D HN 0.221 nan 8.370 nan 0.000 0.471 181 S N 0.266 115.643 115.700 -0.539 0.000 2.475 181 S HA 0.531 5.002 4.470 0.001 0.000 0.298 181 S C -0.971 173.220 174.600 -0.682 0.000 1.119 181 S CA -0.479 57.513 58.200 -0.346 0.000 1.085 181 S CB 0.153 63.261 63.200 -0.152 0.000 1.028 181 S HN 0.280 nan 8.310 nan 0.000 0.489 182 F N 3.374 123.180 119.950 -0.241 0.000 2.761 182 F HA 0.564 5.091 4.527 0.001 0.000 0.367 182 F C 0.902 176.638 175.800 -0.106 0.000 1.386 182 F CA 0.136 57.951 58.000 -0.309 0.000 1.177 182 F CB 0.781 39.372 39.000 -0.681 0.000 1.092 182 F HN 0.965 nan 8.300 nan 0.000 0.517 183 G N 0.224 109.078 108.800 0.091 0.000 2.587 183 G HA2 -0.162 3.798 3.960 0.001 0.000 0.686 183 G HA3 -0.162 3.798 3.960 0.001 0.000 0.686 183 G C 0.461 175.414 174.900 0.088 0.000 1.236 183 G CA -0.920 44.203 45.100 0.037 0.000 0.820 183 G HN 0.209 nan 8.290 nan 0.000 0.645 184 K N -0.220 120.182 120.400 0.002 0.000 2.097 184 K HA -0.096 4.225 4.320 0.001 0.000 0.206 184 K C 1.878 178.516 176.600 0.064 0.000 1.049 184 K CA 1.775 58.077 56.287 0.024 0.000 0.933 184 K CB -0.107 32.379 32.500 -0.023 0.000 0.717 184 K HN 0.511 nan 8.250 nan 0.000 0.442 185 D N 0.281 120.718 120.400 0.062 0.000 2.092 185 D HA -0.204 4.437 4.640 0.001 0.000 0.193 185 D C 1.744 178.139 176.300 0.158 0.000 0.994 185 D CA 1.210 55.265 54.000 0.091 0.000 0.828 185 D CB -0.412 40.440 40.800 0.086 0.000 0.963 185 D HN 0.222 nan 8.370 nan 0.000 0.450 186 Y N 1.706 122.058 120.300 0.086 0.000 2.181 186 Y HA -0.197 4.354 4.550 0.001 0.000 0.288 186 Y C 1.659 177.634 175.900 0.125 0.000 1.146 186 Y CA 1.645 59.824 58.100 0.132 0.000 1.164 186 Y CB -0.157 38.419 38.460 0.192 0.000 0.982 186 Y HN -0.166 nan 8.280 nan 0.000 0.515 187 D N 0.562 121.096 120.400 0.223 0.000 2.123 187 D HA -0.239 4.402 4.640 0.001 0.000 0.196 187 D C 2.359 178.693 176.300 0.055 0.000 0.992 187 D CA 1.465 55.531 54.000 0.109 0.000 0.833 187 D CB -0.528 40.341 40.800 0.115 0.000 0.954 187 D HN 0.434 nan 8.370 nan 0.000 0.455 188 L N 0.613 121.877 121.223 0.070 0.000 1.994 188 L HA -0.185 4.156 4.340 0.001 0.000 0.208 188 L C 2.217 179.164 176.870 0.130 0.000 1.071 188 L CA 1.467 56.368 54.840 0.101 0.000 0.745 188 L CB -0.573 41.522 42.059 0.060 0.000 0.892 188 L HN 0.086 nan 8.230 nan 0.000 0.431 189 T N 0.919 115.505 114.554 0.054 0.000 2.665 189 T HA -0.247 4.103 4.350 0.001 0.000 0.268 189 T C 1.728 176.438 174.700 0.017 0.000 1.035 189 T CA 2.055 64.176 62.100 0.035 0.000 1.151 189 T CB -0.484 68.387 68.868 0.005 0.000 0.862 189 T HN 0.569 nan 8.240 nan 0.000 0.438 190 I N -0.580 119.938 120.570 -0.087 0.000 2.830 190 I HA -0.029 4.142 4.170 0.001 0.000 0.263 190 I C 2.167 178.397 176.117 0.189 0.000 1.230 190 I CA 1.166 62.468 61.300 0.003 0.000 1.480 190 I CB -0.476 37.415 38.000 -0.182 0.000 1.095 190 I HN 0.194 nan 8.210 nan 0.000 0.455 191 Q N 1.038 120.952 119.800 0.189 0.000 2.204 191 Q HA -0.042 4.298 4.340 0.001 0.000 0.198 191 Q C 2.170 178.222 176.000 0.087 0.000 0.946 191 Q CA 1.645 57.612 55.803 0.274 0.000 0.859 191 Q CB 0.072 29.109 28.738 0.498 0.000 0.946 191 Q HN 0.489 nan 8.270 nan 0.000 0.474 192 T N 0.789 115.416 114.554 0.121 0.000 2.759 192 T HA -0.132 4.219 4.350 0.001 0.000 0.269 192 T C 1.984 176.603 174.700 -0.135 0.000 1.042 192 T CA 1.275 63.335 62.100 -0.067 0.000 1.140 192 T CB -0.185 68.739 68.868 0.093 0.000 0.864 192 T HN 0.046 nan 8.240 nan 0.000 0.455 193 V N 1.599 121.491 119.914 -0.036 0.000 2.295 193 V HA -0.142 3.979 4.120 0.001 0.000 0.246 193 V C 2.474 178.435 176.094 -0.221 0.000 1.049 193 V CA 1.540 63.803 62.300 -0.063 0.000 1.024 193 V CB -0.736 31.138 31.823 0.085 0.000 0.648 193 V HN 0.462 nan 8.190 nan 0.000 0.447 194 L N -0.218 120.873 121.223 -0.221 0.000 2.093 194 L HA -0.146 4.194 4.340 0.001 0.000 0.208 194 L C 2.672 179.314 176.870 -0.380 0.000 1.085 194 L CA 1.563 56.208 54.840 -0.324 0.000 0.755 194 L CB -0.729 41.244 42.059 -0.144 0.000 0.904 194 L HN 0.293 nan 8.230 nan 0.000 0.435 195 K N 0.672 120.832 120.400 -0.400 0.000 2.025 195 K HA -0.154 4.166 4.320 0.001 0.000 0.207 195 K C 1.797 178.173 176.600 -0.373 0.000 1.049 195 K CA 1.472 57.476 56.287 -0.470 0.000 0.933 195 K CB -0.103 31.948 32.500 -0.749 0.000 0.714 195 K HN 0.312 nan 8.250 nan 0.000 0.438 196 N N 1.066 119.564 118.700 -0.336 0.000 2.142 196 N HA -0.118 4.623 4.740 0.001 0.000 0.186 196 N C 1.786 177.131 175.510 -0.275 0.000 1.023 196 N CA 1.394 54.292 53.050 -0.253 0.000 0.852 196 N CB -0.469 37.907 38.487 -0.184 0.000 0.998 196 N HN 0.270 nan 8.380 nan 0.000 0.424 197 A N 1.087 123.664 122.820 -0.405 0.000 1.933 197 A HA -0.089 4.232 4.320 0.001 0.000 0.218 197 A C 2.215 179.468 177.584 -0.552 0.000 1.175 197 A CA 0.971 52.663 52.037 -0.575 0.000 0.628 197 A CB -0.651 17.612 19.000 -1.228 0.000 0.814 197 A HN 0.225 nan 8.150 nan 0.000 0.444 198 L N -0.232 120.706 121.223 -0.474 0.000 2.027 198 L HA -0.090 4.250 4.340 0.001 0.000 0.206 198 L C 2.459 179.248 176.870 -0.136 0.000 1.074 198 L CA 2.831 57.564 54.840 -0.178 0.000 0.745 198 L CB -1.236 40.735 42.059 -0.146 0.000 0.898 198 L HN 0.370 nan 8.230 nan 0.000 0.433 199 T N 0.222 114.676 114.554 -0.166 0.000 2.665 199 T HA -0.226 4.124 4.350 0.001 0.000 0.268 199 T C 1.993 176.626 174.700 -0.112 0.000 1.035 199 T CA 2.284 64.314 62.100 -0.116 0.000 1.151 199 T CB -0.421 68.367 68.868 -0.134 0.000 0.862 199 T HN 0.340 nan 8.240 nan 0.000 0.438 200 I N 0.949 121.424 120.570 -0.158 0.000 2.226 200 I HA -0.172 3.998 4.170 0.001 0.000 0.245 200 I C 2.732 178.708 176.117 -0.235 0.000 1.100 200 I CA 0.975 62.167 61.300 -0.180 0.000 1.374 200 I CB -0.378 37.502 38.000 -0.199 0.000 1.057 200 I HN 0.188 nan 8.210 nan 0.000 0.413 201 S N 0.651 116.191 115.700 -0.267 0.000 2.370 201 S HA -0.068 4.403 4.470 0.001 0.000 0.226 201 S C 1.216 175.767 174.600 -0.081 0.000 1.033 201 S CA 0.634 58.707 58.200 -0.213 0.000 1.011 201 S CB -0.182 62.991 63.200 -0.044 0.000 0.852 201 S HN 0.115 nan 8.310 nan 0.000 0.457 205 R N 0.848 121.342 120.500 -0.010 0.000 3.758 205 R HA -0.178 4.163 4.340 0.001 0.000 0.299 205 R C -0.525 175.782 176.300 0.013 0.000 1.182 205 R CA 0.556 56.658 56.100 0.003 0.000 0.809 205 R CB -1.590 28.708 30.300 -0.003 0.000 1.249 205 R HN 0.129 nan 8.270 nan 0.000 0.497 206 N N 1.344 120.048 118.700 0.008 0.000 2.663 206 N HA 0.056 4.796 4.740 0.001 0.000 0.250 206 N C 1.204 176.757 175.510 0.072 0.000 1.129 206 N CA -0.032 53.033 53.050 0.026 0.000 0.995 206 N CB 0.367 38.854 38.487 0.000 0.000 1.324 206 N HN 0.359 nan 8.380 nan 0.000 0.512 207 L N 1.786 123.072 121.223 0.106 0.000 2.201 207 L HA -0.112 4.229 4.340 0.001 0.000 0.212 207 L C 2.203 179.201 176.870 0.214 0.000 1.105 207 L CA 0.865 55.846 54.840 0.236 0.000 0.775 207 L CB -0.143 42.033 42.059 0.195 0.000 0.913 207 L HN 0.405 nan 8.230 nan 0.000 0.440 208 K N 0.083 120.550 120.400 0.111 0.000 2.097 208 K HA -0.139 4.182 4.320 0.001 0.000 0.205 208 K C 2.115 178.731 176.600 0.026 0.000 1.050 208 K CA 0.965 57.292 56.287 0.066 0.000 0.938 208 K CB 0.230 32.750 32.500 0.033 0.000 0.718 208 K HN 0.175 nan 8.250 nan 0.000 0.442 209 E N 0.043 120.264 120.200 0.034 0.000 2.076 209 E HA -0.099 4.252 4.350 0.001 0.000 0.190 209 E C 1.984 178.606 176.600 0.036 0.000 0.979 209 E CA 0.997 57.404 56.400 0.011 0.000 0.807 209 E CB -0.186 29.598 29.700 0.141 0.000 0.761 209 E HN 0.361 nan 8.360 nan 0.000 0.454 210 A N 1.532 124.399 122.820 0.079 0.000 1.908 210 A HA -0.282 4.039 4.320 0.001 0.000 0.218 210 A C 2.207 179.705 177.584 -0.144 0.000 1.181 210 A CA 2.055 54.123 52.037 0.052 0.000 0.627 210 A CB -0.655 18.392 19.000 0.077 0.000 0.818 210 A HN 0.283 nan 8.150 nan 0.000 0.445 211 Q N -2.011 117.629 119.800 -0.267 0.000 2.119 211 Q HA -0.229 4.112 4.340 0.001 0.000 0.201 211 Q C 1.922 177.811 176.000 -0.185 0.000 0.972 211 Q CA 1.919 57.488 55.803 -0.389 0.000 0.847 211 Q CB -0.378 28.195 28.738 -0.275 0.000 0.903 211 Q HN 0.770 nan 8.270 nan 0.000 0.433 212 Y N -0.150 119.991 120.300 -0.266 0.000 2.181 212 Y HA -0.281 4.270 4.550 0.001 0.000 0.288 212 Y C 1.309 177.016 175.900 -0.321 0.000 1.146 212 Y CA 1.834 59.745 58.100 -0.315 0.000 1.164 212 Y CB -0.334 37.860 38.460 -0.442 0.000 0.982 212 Y HN 0.191 nan 8.280 nan 0.000 0.515 213 Y N -0.269 119.935 120.300 -0.159 0.000 2.314 213 Y HA -0.139 4.412 4.550 0.002 0.000 0.293 213 Y C 2.426 178.197 175.900 -0.215 0.000 1.129 213 Y CA 1.223 59.163 58.100 -0.266 0.000 1.201 213 Y CB -0.653 37.731 38.460 -0.126 0.000 0.999 213 Y HN 0.144 nan 8.280 nan 0.000 0.541 214 I N 0.038 120.576 120.570 -0.054 0.000 2.226 214 I HA -0.338 3.833 4.170 0.001 0.000 0.245 214 I C 1.810 177.914 176.117 -0.023 0.000 1.100 214 I CA 1.585 62.858 61.300 -0.046 0.000 1.374 214 I CB -0.424 37.484 38.000 -0.153 0.000 1.057 214 I HN 0.305 nan 8.210 nan 0.000 0.413 215 N N -0.011 118.620 118.700 -0.115 0.000 2.120 215 N HA -0.202 4.539 4.740 0.001 0.000 0.188 215 N C 1.851 177.304 175.510 -0.095 0.000 1.024 215 N CA 0.771 53.762 53.050 -0.099 0.000 0.852 215 N CB 0.023 38.431 38.487 -0.132 0.000 1.003 215 N HN 0.316 nan 8.380 nan 0.000 0.424 216 Q N 0.467 120.133 119.800 -0.222 0.000 2.084 216 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 216 Q C 1.831 177.836 176.000 0.009 0.000 0.978 216 Q CA 1.103 56.800 55.803 -0.176 0.000 0.844 216 Q CB -0.552 27.921 28.738 -0.441 0.000 0.898 216 Q HN 0.422 nan 8.270 nan 0.000 0.426 217 F N 2.149 122.041 119.950 -0.096 0.000 2.171 217 F HA -0.154 4.373 4.527 0.001 0.000 0.300 217 F C 1.973 177.770 175.800 -0.006 0.000 1.090 217 F CA 1.212 59.190 58.000 -0.036 0.000 1.293 217 F CB 0.179 39.153 39.000 -0.043 0.000 1.013 217 F HN 0.008 nan 8.300 nan 0.000 0.486 218 E N -0.605 119.606 120.200 0.019 0.000 2.150 218 E HA -0.262 4.089 4.350 0.001 0.000 0.193 218 E C 2.033 178.581 176.600 -0.086 0.000 0.985 218 E CA 1.436 57.806 56.400 -0.049 0.000 0.814 218 E CB -0.760 28.960 29.700 0.034 0.000 0.752 218 E HN 0.607 nan 8.360 nan 0.000 0.466 219 H N 0.874 119.878 119.070 -0.109 0.000 2.421 219 H HA 0.003 4.560 4.556 0.002 0.000 0.298 219 H C 2.085 177.351 175.328 -0.104 0.000 1.087 219 H CA 1.176 57.174 56.048 -0.084 0.000 1.330 219 H CB -0.268 29.464 29.762 -0.049 0.000 1.388 219 H HN 0.039 nan 8.280 nan 0.000 0.526 220 L N 0.242 121.297 121.223 -0.280 0.000 2.079 220 L HA -0.209 4.131 4.340 0.001 0.000 0.210 220 L C 2.313 178.979 176.870 -0.340 0.000 1.081 220 L CA 1.685 56.334 54.840 -0.318 0.000 0.752 220 L CB -0.434 41.450 42.059 -0.292 0.000 0.896 220 L HN 0.312 nan 8.230 nan 0.000 0.433 221 K N -0.326 119.868 120.400 -0.345 0.000 2.280 221 K HA -0.131 4.190 4.320 0.001 0.000 0.202 221 K C 1.884 178.363 176.600 -0.202 0.000 1.047 221 K CA 1.703 57.837 56.287 -0.255 0.000 0.942 221 K CB -0.245 32.126 32.500 -0.215 0.000 0.739 221 K HN 0.489 nan 8.250 nan 0.000 0.457 222 T N -1.396 113.008 114.554 -0.250 0.000 3.129 222 T HA 0.168 4.518 4.350 0.001 0.000 0.251 222 T C 0.714 175.290 174.700 -0.207 0.000 1.117 222 T CA -0.188 61.793 62.100 -0.199 0.000 1.034 222 T CB -0.217 68.545 68.868 -0.177 0.000 0.968 222 T HN -0.041 nan 8.240 nan 0.000 0.526 223 I N 2.253 122.675 120.570 -0.248 0.000 2.416 223 I HA 0.278 4.448 4.170 0.001 0.000 0.288 223 I C 0.377 176.414 176.117 -0.134 0.000 1.051 223 I CA -0.956 60.228 61.300 -0.193 0.000 1.375 223 I CB 0.886 38.770 38.000 -0.194 0.000 1.407 223 I HN -0.017 nan 8.210 nan 0.000 0.516 224 K N 6.923 127.256 120.400 -0.111 0.000 2.472 224 K HA -0.024 4.297 4.320 0.001 0.000 0.280 224 K C 0.474 177.019 176.600 -0.090 0.000 1.028 224 K CA 0.589 56.823 56.287 -0.089 0.000 1.045 224 K CB -0.015 32.439 32.500 -0.076 0.000 0.902 224 K HN 0.634 nan 8.250 nan 0.000 0.478 225 N N 1.262 119.920 118.700 -0.071 0.000 2.800 225 N HA -0.276 4.464 4.740 0.001 0.000 0.250 225 N C -0.206 175.269 175.510 -0.059 0.000 1.078 225 N CA 0.884 53.898 53.050 -0.059 0.000 0.804 225 N CB -1.730 36.723 38.487 -0.057 0.000 1.135 225 N HN 0.580 nan 8.380 nan 0.000 0.565 226 I N 1.032 121.560 120.570 -0.069 0.000 2.696 226 I HA 0.073 4.244 4.170 0.001 0.000 0.284 226 I C 0.205 176.296 176.117 -0.044 0.000 1.129 226 I CA 0.318 61.584 61.300 -0.057 0.000 1.410 226 I CB 0.829 38.776 38.000 -0.088 0.000 1.399 226 I HN 0.071 nan 8.210 nan 0.000 0.579 227 S N 7.887 123.575 115.700 -0.020 0.000 2.505 227 S HA 0.470 4.941 4.470 0.001 0.000 0.280 227 S C -0.322 174.273 174.600 -0.009 0.000 1.197 227 S CA -0.552 57.637 58.200 -0.018 0.000 1.138 227 S CB -0.017 63.178 63.200 -0.008 0.000 1.010 227 S HN 0.319 nan 8.310 nan 0.000 0.480 228 I N 3.506 124.063 120.570 -0.022 0.000 2.529 228 I HA 0.144 4.315 4.170 0.001 0.000 0.284 228 I C 0.826 176.964 176.117 0.035 0.000 1.082 228 I CA -0.336 60.973 61.300 0.016 0.000 1.406 228 I CB 0.260 38.247 38.000 -0.021 0.000 1.405 228 I HN 0.499 nan 8.210 nan 0.000 0.548 229 N N 4.955 123.707 118.700 0.088 0.000 2.401 229 N HA 0.061 4.801 4.740 0.001 0.000 0.255 229 N C 1.183 176.702 175.510 0.014 0.000 1.110 229 N CA 0.241 53.261 53.050 -0.050 0.000 0.949 229 N CB 1.395 39.672 38.487 -0.350 0.000 1.110 229 N HN 0.799 nan 8.380 nan 0.000 0.490 230 G N 3.617 112.344 108.800 -0.121 0.000 2.513 230 G HA2 -0.316 3.644 3.960 0.001 0.000 0.219 230 G HA3 -0.316 3.644 3.960 0.001 0.000 0.219 230 G C 0.867 175.732 174.900 -0.059 0.000 1.160 230 G CA 1.001 46.009 45.100 -0.153 0.000 0.767 230 G HN 0.674 nan 8.290 nan 0.000 0.571 231 Y N -0.309 120.045 120.300 0.090 0.000 2.165 231 Y HA -0.086 4.464 4.550 0.001 0.000 0.286 231 Y C 2.673 178.772 175.900 0.332 0.000 1.155 231 Y CA 1.071 59.313 58.100 0.237 0.000 1.164 231 Y CB -0.926 37.646 38.460 0.186 0.000 0.978 231 Y HN 0.330 nan 8.280 nan 0.000 0.513 232 Y N -0.412 120.025 120.300 0.228 0.000 2.181 232 Y HA -0.304 4.247 4.550 0.001 0.000 0.288 232 Y C 2.431 178.288 175.900 -0.072 0.000 1.146 232 Y CA 0.581 58.708 58.100 0.046 0.000 1.164 232 Y CB -0.176 38.320 38.460 0.060 0.000 0.982 232 Y HN 0.145 nan 8.280 nan 0.000 0.515 233 D N 0.624 121.188 120.400 0.275 0.000 2.123 233 D HA -0.172 4.469 4.640 0.001 0.000 0.196 233 D C 2.027 178.408 176.300 0.134 0.000 0.992 233 D CA 0.919 55.063 54.000 0.240 0.000 0.833 233 D CB -0.167 40.794 40.800 0.269 0.000 0.954 233 D HN 0.180 nan 8.370 nan 0.000 0.455 234 L N 1.007 122.334 121.223 0.174 0.000 2.027 234 L HA -0.046 4.294 4.340 0.001 0.000 0.206 234 L C 2.288 179.330 176.870 0.286 0.000 1.074 234 L CA 1.673 56.615 54.840 0.170 0.000 0.745 234 L CB -0.598 41.496 42.059 0.058 0.000 0.898 234 L HN 0.037 nan 8.230 nan 0.000 0.433 235 E N -0.494 119.907 120.200 0.335 0.000 2.028 235 E HA -0.218 4.132 4.350 0.001 0.000 0.191 235 E C 2.319 178.970 176.600 0.084 0.000 0.988 235 E CA 1.472 57.980 56.400 0.180 0.000 0.799 235 E CB -0.171 29.545 29.700 0.028 0.000 0.755 235 E HN 0.504 nan 8.360 nan 0.000 0.447 236 I N 1.693 122.206 120.570 -0.094 0.000 2.335 236 I HA -0.294 3.877 4.170 0.001 0.000 0.251 236 I C 2.524 178.607 176.117 -0.055 0.000 1.129 236 I CA 0.757 61.935 61.300 -0.203 0.000 1.402 236 I CB -0.387 37.239 38.000 -0.624 0.000 1.069 236 I HN 0.246 nan 8.210 nan 0.000 0.424 237 N N 0.563 119.273 118.700 0.018 0.000 2.188 237 N HA -0.256 4.485 4.740 0.001 0.000 0.184 237 N C 2.031 177.590 175.510 0.081 0.000 1.018 237 N CA 1.356 54.441 53.050 0.059 0.000 0.858 237 N CB -0.076 38.459 38.487 0.079 0.000 0.989 237 N HN 0.426 nan 8.380 nan 0.000 0.426 238 Y N 1.470 121.772 120.300 0.003 0.000 2.181 238 Y HA -0.050 4.500 4.550 0.001 0.000 0.288 238 Y C 2.168 178.050 175.900 -0.029 0.000 1.146 238 Y CA 1.278 59.373 58.100 -0.008 0.000 1.164 238 Y CB -0.444 38.028 38.460 0.019 0.000 0.982 238 Y HN -0.005 nan 8.280 nan 0.000 0.515 239 L N 0.517 121.802 121.223 0.103 0.000 2.201 239 L HA -0.162 4.179 4.340 0.001 0.000 0.212 239 L C 2.641 179.494 176.870 -0.029 0.000 1.105 239 L CA 1.511 56.352 54.840 0.002 0.000 0.775 239 L CB -0.502 41.584 42.059 0.045 0.000 0.913 239 L HN 0.168 nan 8.230 nan 0.000 0.440 240 K N -0.364 120.029 120.400 -0.011 0.000 2.097 240 K HA -0.178 4.143 4.320 0.001 0.000 0.205 240 K C 2.199 178.840 176.600 0.068 0.000 1.050 240 K CA 1.005 57.316 56.287 0.040 0.000 0.938 240 K CB 0.160 32.676 32.500 0.027 0.000 0.718 240 K HN 0.224 nan 8.250 nan 0.000 0.442 241 Q N 0.717 120.489 119.800 -0.046 0.000 2.050 241 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 241 Q C 2.141 178.084 176.000 -0.096 0.000 0.980 241 Q CA 1.017 56.769 55.803 -0.085 0.000 0.840 241 Q CB -0.228 28.399 28.738 -0.184 0.000 0.898 241 Q HN 0.361 nan 8.270 nan 0.000 0.424 242 I N 0.148 120.587 120.570 -0.217 0.000 2.208 242 I HA -0.273 3.897 4.170 0.001 0.000 0.245 242 I C 2.304 178.447 176.117 0.043 0.000 1.097 242 I CA 1.167 62.387 61.300 -0.133 0.000 1.363 242 I CB -1.326 36.534 38.000 -0.234 0.000 1.051 242 I HN 0.198 nan 8.210 nan 0.000 0.413 243 Y N 2.194 122.459 120.300 -0.058 0.000 2.128 243 Y HA -0.291 4.260 4.550 0.001 0.000 0.284 243 Y C 2.718 178.608 175.900 -0.017 0.000 1.154 243 Y CA 1.935 60.017 58.100 -0.030 0.000 1.149 243 Y CB -0.434 38.011 38.460 -0.026 0.000 0.976 243 Y HN 0.243 nan 8.280 nan 0.000 0.505 244 Q N -1.167 118.609 119.800 -0.040 0.000 2.084 244 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 244 Q C 2.135 178.075 176.000 -0.101 0.000 0.978 244 Q CA 1.746 57.481 55.803 -0.113 0.000 0.844 244 Q CB -0.502 28.257 28.738 0.035 0.000 0.898 244 Q HN 0.585 nan 8.270 nan 0.000 0.426 245 F N 0.932 120.785 119.950 -0.162 0.000 2.269 245 F HA -0.105 4.422 4.527 0.001 0.000 0.301 245 F C 1.502 177.200 175.800 -0.170 0.000 1.082 245 F CA 1.062 58.973 58.000 -0.148 0.000 1.360 245 F CB 0.062 38.990 39.000 -0.121 0.000 1.041 245 F HN -0.043 nan 8.300 nan 0.000 0.512 246 L N -1.115 119.905 121.223 -0.338 0.000 2.341 246 L HA -0.066 4.274 4.340 0.001 0.000 0.214 246 L C 2.115 178.761 176.870 -0.373 0.000 1.115 246 L CA 1.074 55.677 54.840 -0.395 0.000 0.820 246 L CB -0.748 41.186 42.059 -0.209 0.000 0.944 246 L HN 0.039 nan 8.230 nan 0.000 0.452 247 T N -0.782 113.524 114.554 -0.415 0.000 2.894 247 T HA -0.058 4.293 4.350 0.001 0.000 0.258 247 T C 0.862 175.413 174.700 -0.248 0.000 1.043 247 T CA 1.313 63.193 62.100 -0.367 0.000 1.141 247 T CB 0.006 68.572 68.868 -0.503 0.000 0.873 247 T HN 0.459 nan 8.240 nan 0.000 0.449 248 D N -0.565 119.697 120.400 -0.230 0.000 2.785 248 D HA 0.080 4.721 4.640 0.001 0.000 0.324 248 D C -0.466 175.743 176.300 -0.153 0.000 1.523 248 D CA -0.325 53.581 54.000 -0.156 0.000 0.789 248 D CB 0.192 40.934 40.800 -0.097 0.000 1.171 248 D HN -0.085 nan 8.370 nan 0.000 0.447 249 K N 1.614 121.838 120.400 -0.293 0.000 3.213 249 K HA -0.207 4.113 4.320 0.001 0.000 0.266 249 K C 0.105 176.717 176.600 0.020 0.000 0.911 249 K CA 0.280 56.362 56.287 -0.341 0.000 0.684 249 K CB -1.830 30.515 32.500 -0.258 0.000 1.402 249 K HN 0.509 nan 8.250 nan 0.000 0.465 250 N N 1.176 119.929 118.700 0.088 0.000 2.492 250 N HA -0.018 4.723 4.740 0.001 0.000 0.262 250 N C 1.259 176.883 175.510 0.189 0.000 1.202 250 N CA -0.102 53.015 53.050 0.110 0.000 0.926 250 N CB 0.508 39.038 38.487 0.072 0.000 1.078 250 N HN 0.034 nan 8.380 nan 0.000 0.454 251 I N 2.685 123.317 120.570 0.102 0.000 2.277 251 I HA -0.175 3.996 4.170 0.001 0.000 0.243 251 I C 1.509 177.652 176.117 0.044 0.000 1.094 251 I CA 0.844 62.181 61.300 0.062 0.000 1.393 251 I CB -0.854 37.167 38.000 0.035 0.000 1.078 251 I HN 0.560 nan 8.210 nan 0.000 0.417 252 D N 1.055 121.478 120.400 0.039 0.000 2.106 252 D HA -0.158 4.482 4.640 0.001 0.000 0.191 252 D C 2.319 178.630 176.300 0.018 0.000 0.997 252 D CA 1.606 55.621 54.000 0.026 0.000 0.834 252 D CB -0.247 40.566 40.800 0.022 0.000 0.956 252 D HN 0.168 nan 8.370 nan 0.000 0.448 253 S N 0.060 115.776 115.700 0.026 0.000 2.372 253 S HA -0.257 4.214 4.470 0.001 0.000 0.227 253 S C 1.898 176.449 174.600 -0.083 0.000 1.044 253 S CA 1.252 59.450 58.200 -0.003 0.000 1.050 253 S CB -0.684 62.544 63.200 0.046 0.000 0.901 253 S HN 0.348 nan 8.310 nan 0.000 0.447 254 Y N 1.988 122.138 120.300 -0.250 0.000 2.165 254 Y HA -0.096 4.455 4.550 0.001 0.000 0.286 254 Y C 1.977 177.710 175.900 -0.279 0.000 1.155 254 Y CA 1.241 59.059 58.100 -0.471 0.000 1.164 254 Y CB -0.400 37.569 38.460 -0.818 0.000 0.978 254 Y HN 0.156 nan 8.280 nan 0.000 0.513 255 L N -0.180 121.072 121.223 0.047 0.000 2.093 255 L HA -0.242 4.098 4.340 0.001 0.000 0.208 255 L C 2.153 179.008 176.870 -0.025 0.000 1.085 255 L CA 1.148 56.011 54.840 0.038 0.000 0.755 255 L CB -0.619 41.465 42.059 0.040 0.000 0.904 255 L HN 0.270 nan 8.230 nan 0.000 0.435 256 N N 0.441 119.114 118.700 -0.045 0.000 2.120 256 N HA -0.160 4.581 4.740 0.001 0.000 0.188 256 N C 1.906 177.383 175.510 -0.056 0.000 1.024 256 N CA 1.568 54.595 53.050 -0.038 0.000 0.852 256 N CB -0.242 38.225 38.487 -0.033 0.000 1.003 256 N HN 0.307 nan 8.380 nan 0.000 0.424 257 A N 1.024 123.744 122.820 -0.167 0.000 1.883 257 A HA -0.113 4.208 4.320 0.001 0.000 0.217 257 A C 2.557 180.139 177.584 -0.004 0.000 1.186 257 A CA 1.607 53.516 52.037 -0.214 0.000 0.624 257 A CB -0.895 17.717 19.000 -0.646 0.000 0.822 257 A HN 0.109 nan 8.150 nan 0.000 0.444 258 V N 0.923 120.764 119.914 -0.121 0.000 2.287 258 V HA -0.288 3.833 4.120 0.001 0.000 0.248 258 V C 2.462 178.570 176.094 0.024 0.000 1.053 258 V CA 2.384 64.660 62.300 -0.040 0.000 1.027 258 V CB -1.232 30.575 31.823 -0.026 0.000 0.646 258 V HN 0.757 nan 8.190 nan 0.000 0.447 259 N N 0.540 119.252 118.700 0.019 0.000 2.104 259 N HA -0.168 4.572 4.740 0.001 0.000 0.190 259 N C 1.606 177.140 175.510 0.040 0.000 1.024 259 N CA 1.820 54.886 53.050 0.026 0.000 0.853 259 N CB -0.340 38.155 38.487 0.014 0.000 1.008 259 N HN 0.507 nan 8.380 nan 0.000 0.424 260 I N 0.182 120.796 120.570 0.073 0.000 2.286 260 I HA -0.246 3.924 4.170 0.001 0.000 0.248 260 I C 1.971 178.184 176.117 0.160 0.000 1.115 260 I CA 0.830 62.187 61.300 0.094 0.000 1.392 260 I CB -0.254 37.866 38.000 0.199 0.000 1.065 260 I HN 0.218 nan 8.210 nan 0.000 0.418 261 I N 0.784 121.453 120.570 0.164 0.000 2.226 261 I HA -0.323 3.848 4.170 0.001 0.000 0.245 261 I C 2.351 178.580 176.117 0.188 0.000 1.100 261 I CA 1.641 63.012 61.300 0.119 0.000 1.374 261 I CB -0.559 37.401 38.000 -0.066 0.000 1.057 261 I HN 0.337 nan 8.210 nan 0.000 0.413 262 N N 1.384 120.144 118.700 0.100 0.000 2.120 262 N HA -0.190 4.551 4.740 0.001 0.000 0.188 262 N C 1.788 177.330 175.510 0.054 0.000 1.024 262 N CA 1.418 54.511 53.050 0.072 0.000 0.852 262 N CB -0.023 38.485 38.487 0.035 0.000 1.003 262 N HN 0.112 nan 8.380 nan 0.000 0.424 263 I N 0.109 120.684 120.570 0.009 0.000 2.163 263 I HA -0.252 3.918 4.170 0.001 0.000 0.243 263 I C 1.651 177.725 176.117 -0.071 0.000 1.085 263 I CA 1.174 62.427 61.300 -0.078 0.000 1.347 263 I CB -1.371 36.514 38.000 -0.191 0.000 1.044 263 I HN 0.120 nan 8.210 nan 0.000 0.408 264 F N 1.253 121.226 119.950 0.039 0.000 2.202 264 F HA -0.212 4.315 4.527 0.001 0.000 0.301 264 F C 2.573 178.377 175.800 0.006 0.000 1.082 264 F CA 1.584 59.609 58.000 0.041 0.000 1.313 264 F CB -0.583 38.436 39.000 0.032 0.000 1.024 264 F HN 0.097 nan 8.300 nan 0.000 0.495 265 K N 0.832 121.324 120.400 0.153 0.000 2.025 265 K HA -0.150 4.171 4.320 0.001 0.000 0.207 265 K C 2.123 178.689 176.600 -0.057 0.000 1.049 265 K CA 1.557 57.766 56.287 -0.131 0.000 0.933 265 K CB -0.365 31.935 32.500 -0.334 0.000 0.714 265 K HN 0.214 nan 8.250 nan 0.000 0.438 266 I N 2.114 122.673 120.570 -0.019 0.000 2.208 266 I HA -0.292 3.879 4.170 0.001 0.000 0.245 266 I C 2.308 178.425 176.117 -0.000 0.000 1.097 266 I CA 1.414 62.707 61.300 -0.012 0.000 1.363 266 I CB -0.431 37.562 38.000 -0.012 0.000 1.051 266 I HN 0.324 nan 8.210 nan 0.000 0.413 267 I N -1.452 119.126 120.570 0.014 0.000 3.444 267 I HA 0.243 4.413 4.170 0.001 0.000 0.287 267 I C 1.492 177.643 176.117 0.055 0.000 1.302 267 I CA 0.833 62.155 61.300 0.037 0.000 1.368 267 I CB -0.349 37.681 38.000 0.052 0.000 1.048 267 I HN 0.343 nan 8.210 nan 0.000 0.487 268 G N 1.613 110.437 108.800 0.039 0.000 2.175 268 G HA2 -0.222 3.738 3.960 0.001 0.000 0.244 268 G HA3 -0.222 3.738 3.960 0.001 0.000 0.244 268 G C 0.172 175.087 174.900 0.025 0.000 0.982 268 G CA -0.200 44.913 45.100 0.022 0.000 0.641 268 G HN 0.343 nan 8.290 nan 0.000 0.527 269 K N 0.926 121.371 120.400 0.075 0.000 2.278 269 K HA 0.273 4.594 4.320 0.001 0.000 0.237 269 K C 1.227 177.833 176.600 0.010 0.000 1.229 269 K CA -0.117 56.185 56.287 0.025 0.000 1.155 269 K CB 0.965 33.521 32.500 0.093 0.000 1.590 269 K HN 0.416 nan 8.250 nan 0.000 0.290 270 E N 1.485 121.678 120.200 -0.013 0.000 2.160 270 E HA -0.176 4.174 4.350 0.001 0.000 0.195 270 E C 0.811 177.413 176.600 0.004 0.000 0.991 270 E CA 1.468 57.867 56.400 -0.001 0.000 0.810 270 E CB 0.282 29.974 29.700 -0.013 0.000 0.742 270 E HN 0.348 nan 8.360 nan 0.000 0.466 271 D N -0.291 120.077 120.400 -0.055 0.000 2.097 271 D HA -0.128 4.512 4.640 0.001 0.000 0.197 271 D C 2.044 178.258 176.300 -0.143 0.000 0.984 271 D CA 1.030 54.979 54.000 -0.085 0.000 0.826 271 D CB -0.114 40.624 40.800 -0.104 0.000 0.973 271 D HN 0.311 nan 8.370 nan 0.000 0.460 272 I N 0.784 121.218 120.570 -0.226 0.000 2.315 272 I HA -0.225 3.945 4.170 0.001 0.000 0.248 272 I C 2.564 178.443 176.117 -0.397 0.000 1.117 272 I CA 0.798 61.853 61.300 -0.407 0.000 1.404 272 I CB -0.363 37.213 38.000 -0.707 0.000 1.071 272 I HN 0.130 nan 8.210 nan 0.000 0.419 273 H N 2.172 121.053 119.070 -0.314 0.000 2.293 273 H HA -0.210 4.347 4.556 0.001 0.000 0.300 273 H C 2.382 177.604 175.328 -0.177 0.000 1.082 273 H CA 2.000 57.919 56.048 -0.215 0.000 1.308 273 H CB -0.093 29.607 29.762 -0.104 0.000 1.375 273 H HN 0.207 nan 8.280 nan 0.000 0.495 274 R N 0.217 120.713 120.500 -0.008 0.000 2.091 274 R HA -0.139 4.202 4.340 0.001 0.000 0.238 274 R C 2.743 178.971 176.300 -0.120 0.000 1.136 274 R CA 1.722 57.809 56.100 -0.022 0.000 0.959 274 R CB -0.401 29.918 30.300 0.032 0.000 0.856 274 R HN 0.253 nan 8.270 nan 0.000 0.437 275 S N 0.132 115.736 115.700 -0.159 0.000 2.356 275 S HA -0.104 4.367 4.470 0.001 0.000 0.223 275 S C 1.854 176.324 174.600 -0.217 0.000 1.032 275 S CA 1.026 59.124 58.200 -0.168 0.000 1.005 275 S CB -0.157 62.924 63.200 -0.198 0.000 0.867 275 S HN 0.307 nan 8.310 nan 0.000 0.449 276 L N 1.427 122.436 121.223 -0.357 0.000 2.201 276 L HA 0.073 4.414 4.340 0.001 0.000 0.212 276 L C 2.324 179.016 176.870 -0.297 0.000 1.105 276 L CA 1.027 55.589 54.840 -0.463 0.000 0.775 276 L CB -0.935 40.664 42.059 -0.766 0.000 0.913 276 L HN 0.218 nan 8.230 nan 0.000 0.440 277 V N -0.974 118.773 119.914 -0.279 0.000 2.379 277 V HA -0.207 3.914 4.120 0.001 0.000 0.245 277 V C 2.307 178.426 176.094 0.043 0.000 1.044 277 V CA 1.281 63.491 62.300 -0.150 0.000 1.036 277 V CB -0.345 31.370 31.823 -0.181 0.000 0.664 277 V HN 0.441 nan 8.190 nan 0.000 0.453 278 E N 0.033 120.290 120.200 0.094 0.000 2.153 278 E HA -0.278 4.073 4.350 0.001 0.000 0.194 278 E C 2.166 178.830 176.600 0.107 0.000 0.988 278 E CA 1.442 57.987 56.400 0.242 0.000 0.811 278 E CB -0.043 29.751 29.700 0.156 0.000 0.746 278 E HN 0.785 nan 8.360 nan 0.000 0.466 279 E N 1.035 121.250 120.200 0.026 0.000 2.028 279 E HA -0.217 4.133 4.350 0.001 0.000 0.191 279 E C 2.143 178.765 176.600 0.038 0.000 0.988 279 E CA 0.804 57.220 56.400 0.027 0.000 0.799 279 E CB -0.140 29.571 29.700 0.018 0.000 0.755 279 E HN 0.134 nan 8.360 nan 0.000 0.447 280 L N 1.267 122.514 121.223 0.039 0.000 2.083 280 L HA -0.128 4.213 4.340 0.001 0.000 0.209 280 L C 2.267 179.127 176.870 -0.015 0.000 1.083 280 L CA 2.238 57.083 54.840 0.010 0.000 0.752 280 L CB -0.815 41.228 42.059 -0.027 0.000 0.899 280 L HN 0.221 nan 8.230 nan 0.000 0.433 281 T N -0.517 113.986 114.554 -0.085 0.000 2.720 281 T HA -0.208 4.143 4.350 0.001 0.000 0.268 281 T C 1.880 176.491 174.700 -0.148 0.000 1.037 281 T CA 1.857 63.812 62.100 -0.241 0.000 1.144 281 T CB -0.108 68.310 68.868 -0.751 0.000 0.864 281 T HN 0.379 nan 8.240 nan 0.000 0.444 282 K N 0.356 120.715 120.400 -0.068 0.000 2.062 282 K HA 0.093 4.413 4.320 0.001 0.000 0.205 282 K C 2.247 178.868 176.600 0.036 0.000 1.051 282 K CA 0.725 57.008 56.287 -0.007 0.000 0.941 282 K CB -0.135 32.380 32.500 0.025 0.000 0.719 282 K HN 0.182 nan 8.250 nan 0.000 0.440 283 I N 1.563 122.166 120.570 0.054 0.000 2.163 283 I HA -0.269 3.901 4.170 0.001 0.000 0.243 283 I C 2.138 178.353 176.117 0.163 0.000 1.085 283 I CA 1.506 62.864 61.300 0.096 0.000 1.347 283 I CB -0.994 37.063 38.000 0.094 0.000 1.044 283 I HN 0.086 nan 8.210 nan 0.000 0.408 284 S N 1.061 116.868 115.700 0.178 0.000 2.359 284 S HA -0.169 4.302 4.470 0.001 0.000 0.224 284 S C 2.258 176.993 174.600 0.224 0.000 1.035 284 S CA 1.433 59.797 58.200 0.273 0.000 1.018 284 S CB -0.439 62.903 63.200 0.238 0.000 0.876 284 S HN 0.563 nan 8.310 nan 0.000 0.448 285 A N 1.879 124.764 122.820 0.108 0.000 1.917 285 A HA -0.199 4.122 4.320 0.001 0.000 0.219 285 A C 2.055 179.686 177.584 0.079 0.000 1.182 285 A CA 1.651 53.728 52.037 0.066 0.000 0.633 285 A CB -0.476 18.533 19.000 0.015 0.000 0.819 285 A HN 0.472 nan 8.150 nan 0.000 0.448 286 K N -0.603 119.850 120.400 0.088 0.000 2.097 286 K HA -0.077 4.243 4.320 0.001 0.000 0.205 286 K C 1.304 177.964 176.600 0.100 0.000 1.050 286 K CA 1.135 57.467 56.287 0.075 0.000 0.938 286 K CB -0.076 32.461 32.500 0.061 0.000 0.718 286 K HN 0.408 nan 8.250 nan 0.000 0.442 287 E N 0.849 121.160 120.200 0.184 0.000 2.502 287 E HA -0.026 4.325 4.350 0.001 0.000 0.194 287 E C -0.264 176.498 176.600 0.270 0.000 1.062 287 E CA 0.231 56.792 56.400 0.268 0.000 0.867 287 E CB 0.250 30.189 29.700 0.400 0.000 0.888 287 E HN 0.063 nan 8.360 nan 0.000 0.510 288 K N -0.181 120.306 120.400 0.145 0.000 3.181 288 K HA -0.174 4.147 4.320 0.001 0.000 0.269 288 K C -0.817 175.678 176.600 -0.175 0.000 1.097 288 K CA 0.533 56.806 56.287 -0.024 0.000 0.783 288 K CB -2.461 29.972 32.500 -0.111 0.000 1.267 288 K HN 0.085 nan 8.250 nan 0.000 0.484 289 F N -0.225 119.747 119.950 0.038 0.000 2.529 289 F HA 0.254 4.781 4.527 0.001 0.000 0.320 289 F C 0.818 176.612 175.800 -0.010 0.000 1.118 289 F CA -0.577 57.434 58.000 0.018 0.000 0.915 289 F CB 1.922 40.964 39.000 0.070 0.000 1.161 289 F HN -0.189 nan 8.300 nan 0.000 0.445 290 T N 5.074 119.694 114.554 0.111 0.000 2.728 290 T HA 0.349 4.700 4.350 0.001 0.000 0.296 290 T C -2.307 172.430 174.700 0.060 0.000 0.940 290 T CA -1.207 60.930 62.100 0.061 0.000 1.013 290 T CB 0.747 69.625 68.868 0.016 0.000 0.912 290 T HN 0.173 nan 8.240 nan 0.000 0.484 291 P HA 0.193 nan 4.420 nan 0.000 0.271 291 P C -2.176 175.170 177.300 0.075 0.000 1.233 291 P CA -1.181 61.986 63.100 0.111 0.000 0.789 291 P CB -0.228 31.557 31.700 0.142 0.000 0.951 292 P HA -0.073 nan 4.420 nan 0.000 0.272 292 P C 0.724 178.076 177.300 0.087 0.000 1.248 292 P CA -0.115 63.031 63.100 0.076 0.000 0.799 292 P CB 0.626 32.384 31.700 0.096 0.000 0.997 293 K N 1.465 121.911 120.400 0.076 0.000 2.015 293 K HA -0.255 4.065 4.320 0.001 0.000 0.216 293 K C 1.707 178.378 176.600 0.117 0.000 1.052 293 K CA 2.184 58.520 56.287 0.081 0.000 0.937 293 K CB -1.576 30.964 32.500 0.067 0.000 0.719 293 K HN 0.531 nan 8.250 nan 0.000 0.446 294 E N 1.041 121.328 120.200 0.145 0.000 2.023 294 E HA -0.190 4.161 4.350 0.001 0.000 0.196 294 E C 2.176 178.963 176.600 0.312 0.000 1.003 294 E CA 2.283 58.823 56.400 0.233 0.000 0.809 294 E CB -0.052 29.791 29.700 0.238 0.000 0.755 294 E HN 0.256 nan 8.360 nan 0.000 0.449 295 V N 0.223 120.267 119.914 0.217 0.000 2.252 295 V HA -0.299 3.822 4.120 0.001 0.000 0.249 295 V C 2.571 178.798 176.094 0.221 0.000 1.056 295 V CA 2.741 65.156 62.300 0.191 0.000 1.022 295 V CB -2.201 29.683 31.823 0.102 0.000 0.641 295 V HN 0.485 nan 8.190 nan 0.000 0.445 296 T N -3.111 111.540 114.554 0.161 0.000 3.052 296 T HA -0.169 4.182 4.350 0.001 0.000 0.270 296 T C 1.505 176.318 174.700 0.188 0.000 1.147 296 T CA 1.922 64.108 62.100 0.142 0.000 1.089 296 T CB -0.358 68.563 68.868 0.088 0.000 0.875 296 T HN 0.507 nan 8.240 nan 0.000 0.541 297 M N 0.191 119.914 119.600 0.205 0.000 2.384 297 M HA 0.299 4.780 4.480 0.001 0.000 0.258 297 M C 1.649 178.037 176.300 0.146 0.000 1.130 297 M CA 0.605 55.986 55.300 0.136 0.000 1.187 297 M CB -0.832 31.808 32.600 0.068 0.000 1.307 297 M HN 0.139 nan 8.290 nan 0.000 0.468 298 Y N -0.475 119.903 120.300 0.130 0.000 2.151 298 Y HA -0.322 4.228 4.550 0.001 0.000 0.284 298 Y C 2.486 178.460 175.900 0.123 0.000 1.166 298 Y CA 2.751 60.932 58.100 0.135 0.000 1.163 298 Y CB -1.325 37.255 38.460 0.200 0.000 0.974 298 Y HN 0.472 nan 8.280 nan 0.000 0.511 299 Y N 0.997 121.415 120.300 0.197 0.000 2.081 299 Y HA -0.352 4.199 4.550 0.001 0.000 0.280 299 Y C 2.529 178.471 175.900 0.071 0.000 1.163 299 Y CA 2.145 60.307 58.100 0.104 0.000 1.135 299 Y CB -0.635 37.871 38.460 0.077 0.000 0.970 299 Y HN 0.269 nan 8.280 nan 0.000 0.498 300 E N 0.596 120.905 120.200 0.182 0.000 2.164 300 E HA -0.273 4.078 4.350 0.001 0.000 0.206 300 E C 0.285 176.839 176.600 -0.076 0.000 1.032 300 E CA 1.319 57.756 56.400 0.062 0.000 0.832 300 E CB -0.260 29.496 29.700 0.093 0.000 0.742 300 E HN 0.552 nan 8.360 nan 0.000 0.460 301 N N 0.000 118.663 118.700 -0.061 0.000 1.763 301 N HA 0.000 4.741 4.740 0.001 0.000 0.220 301 N CA 0.000 53.009 53.050 -0.069 0.000 0.885 301 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 301 N HN 0.000 nan 8.380 nan 0.000 0.667