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 1j71_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDVPTTLINE GPSYAADIVV GSNQQKQTVV IDTGSSDLWV VDTDAEcQVT DATA SEQUENCE YSGQTNNFcK QEGTFDPSSS SSAQNLNQDF SIEYGDLTSS QGSFYKDTVG DATA SEQUENCE FGGISIKNQQ FADVTTTSVD QGIMGIGFTA DEAGYNLYDN VPVTLKKQGI DATA SEQUENCE INKNAYSLYL NSEDASTGKI IFGGVDNAKY TGTLTALPVT SSVELRVHLG DATA SEQUENCE SINFDGTSVS TNADVVLDSG TTITYFSQST ADKFARIVGA TWDSRNEIYR DATA SEQUENCE LPScDLSGDA VFNFDQGVKI TVPLSELILK DSDSSIcYFG ISRNDANILG DATA SEQUENCE DNFLRRAYIV YDLDDKTISL AQVKYTSSSD ISAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.640 174.600 0.067 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.218 63.200 0.031 0.000 0.593 2 D N -0.512 119.933 120.400 0.075 0.000 2.581 2 D HA 0.632 5.273 4.640 0.000 0.000 0.232 2 D C -1.308 175.066 176.300 0.123 0.000 1.143 2 D CA -0.757 53.311 54.000 0.113 0.000 0.881 2 D CB 1.689 42.554 40.800 0.108 0.000 1.500 2 D HN 0.378 nan 8.370 nan 0.000 0.458 3 V N 1.298 121.330 119.914 0.196 0.000 2.305 3 V HA 0.421 4.541 4.120 0.000 0.000 0.275 3 V C -2.469 173.791 176.094 0.275 0.000 1.020 3 V CA -1.424 61.007 62.300 0.219 0.000 0.811 3 V CB 0.989 32.961 31.823 0.248 0.000 1.031 3 V HN 0.533 nan 8.190 nan 0.000 0.439 4 P HA 0.357 nan 4.420 nan 0.000 0.282 4 P C -0.315 177.094 177.300 0.183 0.000 1.262 4 P CA 0.198 63.390 63.100 0.154 0.000 0.773 4 P CB 0.699 32.462 31.700 0.104 0.000 0.879 5 T N 2.350 117.013 114.554 0.182 0.000 2.841 5 T HA 0.312 4.662 4.350 0.000 0.000 0.285 5 T C -0.091 174.672 174.700 0.105 0.000 0.991 5 T CA -0.452 61.760 62.100 0.186 0.000 0.966 5 T CB 0.659 69.695 68.868 0.280 0.000 0.962 5 T HN 0.128 nan 8.240 nan 0.000 0.438 6 T N 4.347 118.957 114.554 0.094 0.000 2.870 6 T HA 0.349 4.699 4.350 0.000 0.000 0.300 6 T C 0.138 174.872 174.700 0.057 0.000 0.989 6 T CA -0.214 61.931 62.100 0.075 0.000 1.139 6 T CB 0.047 68.955 68.868 0.067 0.000 0.920 6 T HN 0.306 nan 8.240 nan 0.000 0.537 7 L N 4.039 125.303 121.223 0.068 0.000 2.317 7 L HA 0.568 4.908 4.340 0.000 0.000 0.281 7 L C -0.106 176.822 176.870 0.097 0.000 1.024 7 L CA -0.863 54.025 54.840 0.080 0.000 0.810 7 L CB 1.384 43.505 42.059 0.104 0.000 1.240 7 L HN 0.501 nan 8.230 nan 0.000 0.427 8 I N 2.802 123.405 120.570 0.055 0.000 2.336 8 I HA 0.186 4.356 4.170 0.000 0.000 0.292 8 I C 0.122 176.186 176.117 -0.089 0.000 0.991 8 I CA -0.521 60.779 61.300 -0.001 0.000 1.227 8 I CB 1.484 39.465 38.000 -0.031 0.000 1.366 8 I HN 0.539 nan 8.210 nan 0.000 0.466 9 N N 5.923 124.532 118.700 -0.151 0.000 2.402 9 N HA 0.026 4.767 4.740 0.000 0.000 0.259 9 N C 0.526 175.829 175.510 -0.344 0.000 1.167 9 N CA 0.398 53.176 53.050 -0.453 0.000 0.949 9 N CB 0.577 38.892 38.487 -0.286 0.000 1.212 9 N HN 0.553 nan 8.380 nan 0.000 0.493 10 E N 1.937 121.906 120.200 -0.385 0.000 2.478 10 E HA 0.123 4.473 4.350 0.000 0.000 0.194 10 E C 0.996 177.472 176.600 -0.206 0.000 1.045 10 E CA 0.318 56.581 56.400 -0.228 0.000 0.868 10 E CB 0.317 29.912 29.700 -0.174 0.000 0.885 10 E HN 0.864 nan 8.360 nan 0.000 0.505 11 G N 1.457 110.086 108.800 -0.284 0.000 2.992 11 G HA2 -0.220 3.740 3.960 0.000 0.000 0.229 11 G HA3 -0.220 3.740 3.960 0.000 0.000 0.229 11 G C -1.397 173.403 174.900 -0.167 0.000 1.969 11 G CA 0.028 45.016 45.100 -0.187 0.000 1.603 11 G HN 0.221 nan 8.290 nan 0.000 0.573 12 P HA 0.241 nan 4.420 nan 0.000 0.240 12 P C 0.510 177.778 177.300 -0.053 0.000 1.190 12 P CA 2.083 65.146 63.100 -0.062 0.000 0.781 12 P CB 0.484 32.159 31.700 -0.042 0.000 0.931 13 S N -1.551 114.068 115.700 -0.135 0.000 2.643 13 S HA 0.550 5.021 4.470 0.000 0.000 0.270 13 S C -1.616 172.821 174.600 -0.271 0.000 1.166 13 S CA -0.804 57.351 58.200 -0.074 0.000 0.815 13 S CB 0.878 64.056 63.200 -0.038 0.000 1.139 13 S HN -0.118 nan 8.310 nan 0.000 0.472 14 Y N 0.159 120.416 120.300 -0.072 0.000 2.364 14 Y HA 0.822 5.372 4.550 0.001 0.000 0.340 14 Y C 0.489 176.331 175.900 -0.097 0.000 0.975 14 Y CA -0.219 57.834 58.100 -0.079 0.000 1.089 14 Y CB 2.008 40.420 38.460 -0.081 0.000 1.192 14 Y HN 1.153 nan 8.280 nan 0.000 0.454 15 A N 1.615 124.438 122.820 0.005 0.000 2.435 15 A HA 1.002 5.322 4.320 0.000 0.000 0.296 15 A C -1.333 176.224 177.584 -0.044 0.000 1.147 15 A CA -0.494 51.513 52.037 -0.050 0.000 0.775 15 A CB 1.316 20.264 19.000 -0.086 0.000 1.340 15 A HN 0.874 nan 8.150 nan 0.000 0.427 16 A N 0.167 122.937 122.820 -0.083 0.000 2.454 16 A HA 0.686 5.007 4.320 0.000 0.000 0.302 16 A C -1.569 175.968 177.584 -0.078 0.000 1.079 16 A CA -0.626 51.368 52.037 -0.071 0.000 0.731 16 A CB 1.088 20.024 19.000 -0.106 0.000 1.299 16 A HN 0.668 nan 8.150 nan 0.000 0.413 17 D N 1.768 122.145 120.400 -0.038 0.000 2.249 17 D HA 0.519 5.160 4.640 0.000 0.000 0.246 17 D C 0.048 176.342 176.300 -0.011 0.000 1.114 17 D CA 0.446 54.426 54.000 -0.032 0.000 0.854 17 D CB 1.278 42.073 40.800 -0.009 0.000 1.132 17 D HN 0.621 nan 8.370 nan 0.000 0.461 18 I N -1.559 118.987 120.570 -0.040 0.000 3.108 18 I HA 0.721 4.892 4.170 0.000 0.000 0.312 18 I C -0.679 175.414 176.117 -0.039 0.000 1.095 18 I CA -1.214 60.082 61.300 -0.007 0.000 1.000 18 I CB 2.242 40.204 38.000 -0.063 0.000 1.229 18 I HN 0.079 nan 8.210 nan 0.000 0.454 19 V N 1.207 121.099 119.914 -0.036 0.000 2.656 19 V HA 0.820 4.940 4.120 0.000 0.000 0.307 19 V C -0.658 175.366 176.094 -0.117 0.000 1.051 19 V CA -0.604 61.662 62.300 -0.058 0.000 0.893 19 V CB 1.260 33.067 31.823 -0.026 0.000 0.999 19 V HN 0.659 nan 8.190 nan 0.000 0.426 20 V N 3.056 122.886 119.914 -0.140 0.000 2.735 20 V HA 1.022 5.142 4.120 0.000 0.000 0.310 20 V C 0.716 176.809 176.094 -0.001 0.000 1.061 20 V CA 0.391 62.540 62.300 -0.252 0.000 0.913 20 V CB 1.015 32.417 31.823 -0.702 0.000 1.005 20 V HN 1.990 nan 8.190 nan 0.000 0.428 21 G N 3.152 111.980 108.800 0.048 0.000 2.756 21 G HA2 -0.076 3.884 3.960 0.000 0.000 0.678 21 G HA3 -0.076 3.884 3.960 0.000 0.000 0.678 21 G C 0.679 175.646 174.900 0.111 0.000 1.349 21 G CA 0.244 45.466 45.100 0.204 0.000 0.847 21 G HN 1.611 nan 8.290 nan 0.000 0.548 22 S N -0.361 115.404 115.700 0.108 0.000 2.423 22 S HA -0.126 4.345 4.470 0.000 0.000 0.231 22 S C 1.615 176.243 174.600 0.047 0.000 1.014 22 S CA 1.770 60.008 58.200 0.063 0.000 0.965 22 S CB -0.227 63.007 63.200 0.058 0.000 0.785 22 S HN 1.631 nan 8.310 nan 0.000 0.495 23 N N 1.237 119.971 118.700 0.056 0.000 2.276 23 N HA 0.014 4.755 4.740 0.000 0.000 0.212 23 N C -0.489 175.043 175.510 0.037 0.000 1.127 23 N CA -0.019 53.053 53.050 0.037 0.000 0.834 23 N CB -0.635 37.867 38.487 0.026 0.000 1.014 23 N HN 0.382 nan 8.380 nan 0.000 0.491 24 Q N -0.019 119.805 119.800 0.041 0.000 2.453 24 Q HA -0.215 4.125 4.340 0.000 0.000 0.330 24 Q C -0.982 175.037 176.000 0.031 0.000 1.417 24 Q CA 0.748 56.566 55.803 0.024 0.000 0.902 24 Q CB -2.354 26.389 28.738 0.009 0.000 1.154 24 Q HN 0.680 nan 8.270 nan 0.000 0.395 25 Q N 0.971 120.812 119.800 0.068 0.000 2.281 25 Q HA 0.175 4.515 4.340 0.000 0.000 0.267 25 Q C 0.030 176.049 176.000 0.032 0.000 1.053 25 Q CA 0.290 56.139 55.803 0.078 0.000 0.905 25 Q CB 0.682 29.533 28.738 0.190 0.000 1.195 25 Q HN 0.096 nan 8.270 nan 0.000 0.398 26 K N 3.293 123.701 120.400 0.013 0.000 2.322 26 K HA 0.134 4.454 4.320 0.000 0.000 0.283 26 K C -0.162 176.423 176.600 -0.025 0.000 1.042 26 K CA -0.115 56.165 56.287 -0.012 0.000 0.958 26 K CB 0.604 33.099 32.500 -0.009 0.000 0.984 26 K HN 0.428 nan 8.250 nan 0.000 0.473 27 Q N 1.396 121.161 119.800 -0.057 0.000 2.389 27 Q HA 0.328 4.668 4.340 0.000 0.000 0.277 27 Q C -0.884 175.060 176.000 -0.094 0.000 1.082 27 Q CA -0.728 55.026 55.803 -0.082 0.000 0.810 27 Q CB 2.277 30.936 28.738 -0.132 0.000 1.374 27 Q HN 0.439 nan 8.270 nan 0.000 0.422 28 T N 1.348 115.842 114.554 -0.099 0.000 2.809 28 T HA 0.528 4.879 4.350 0.000 0.000 0.296 28 T C -0.065 174.547 174.700 -0.147 0.000 1.015 28 T CA -0.530 61.508 62.100 -0.103 0.000 0.954 28 T CB 0.829 69.653 68.868 -0.074 0.000 0.950 28 T HN 0.445 nan 8.240 nan 0.000 0.450 29 V N 1.320 121.126 119.914 -0.181 0.000 2.864 29 V HA 0.779 4.899 4.120 0.000 0.000 0.314 29 V C 0.023 175.993 176.094 -0.206 0.000 1.073 29 V CA -1.071 61.083 62.300 -0.243 0.000 0.956 29 V CB 1.605 33.239 31.823 -0.315 0.000 1.023 29 V HN 0.514 nan 8.190 nan 0.000 0.435 30 V N 4.449 124.233 119.914 -0.218 0.000 2.572 30 V HA 0.224 4.344 4.120 0.000 0.000 0.291 30 V C 0.362 176.358 176.094 -0.162 0.000 1.039 30 V CA -0.177 62.028 62.300 -0.158 0.000 1.055 30 V CB 0.999 32.731 31.823 -0.151 0.000 0.969 30 V HN 0.659 nan 8.190 nan 0.000 0.482 31 I N 4.411 124.907 120.570 -0.123 0.000 2.322 31 I HA 0.271 4.441 4.170 0.000 0.000 0.292 31 I C -0.062 175.975 176.117 -0.133 0.000 1.060 31 I CA 0.098 61.306 61.300 -0.154 0.000 1.309 31 I CB 0.772 38.674 38.000 -0.163 0.000 1.415 31 I HN 0.639 nan 8.210 nan 0.000 0.492 32 D N 4.296 124.615 120.400 -0.136 0.000 2.471 32 D HA 0.222 4.862 4.640 0.000 0.000 0.245 32 D C 1.038 177.274 176.300 -0.108 0.000 1.116 32 D CA -0.361 53.583 54.000 -0.092 0.000 0.853 32 D CB 1.398 42.171 40.800 -0.046 0.000 1.123 32 D HN 0.586 nan 8.370 nan 0.000 0.540 33 T N -0.082 114.390 114.554 -0.137 0.000 3.113 33 T HA 0.141 4.492 4.350 0.000 0.000 0.256 33 T C 1.606 176.261 174.700 -0.075 0.000 1.131 33 T CA 0.327 62.312 62.100 -0.192 0.000 1.074 33 T CB 0.214 68.866 68.868 -0.360 0.000 0.944 33 T HN 0.317 nan 8.240 nan 0.000 0.516 34 G N 1.072 109.873 108.800 0.001 0.000 3.042 34 G HA2 0.383 4.343 3.960 0.000 0.000 0.212 34 G HA3 0.383 4.343 3.960 0.000 0.000 0.212 34 G C 0.454 175.425 174.900 0.119 0.000 1.166 34 G CA 0.203 45.342 45.100 0.065 0.000 0.767 34 G HN 0.757 nan 8.290 nan 0.000 0.546 35 S N -1.975 113.799 115.700 0.123 0.000 2.685 35 S HA 0.661 5.132 4.470 0.000 0.000 0.282 35 S C -0.029 174.650 174.600 0.132 0.000 1.159 35 S CA -0.281 58.032 58.200 0.189 0.000 0.833 35 S CB 1.920 65.348 63.200 0.380 0.000 1.151 35 S HN -0.080 nan 8.310 nan 0.000 0.485 36 S N -0.017 115.777 115.700 0.158 0.000 2.847 36 S HA 0.361 4.831 4.470 0.000 0.000 0.254 36 S C -1.040 173.657 174.600 0.160 0.000 1.039 36 S CA -0.461 57.804 58.200 0.110 0.000 1.113 36 S CB -0.006 63.228 63.200 0.058 0.000 1.092 36 S HN 0.683 nan 8.310 nan 0.000 0.620 37 D N 1.831 122.407 120.400 0.293 0.000 2.248 37 D HA 0.405 5.045 4.640 0.000 0.000 0.246 37 D C -0.978 175.526 176.300 0.341 0.000 1.027 37 D CA -0.469 53.777 54.000 0.410 0.000 0.853 37 D CB 2.403 43.569 40.800 0.610 0.000 1.243 37 D HN 0.112 nan 8.370 nan 0.000 0.462 38 L N 3.996 125.392 121.223 0.287 0.000 2.295 38 L HA 0.513 4.854 4.340 0.000 0.000 0.285 38 L C -1.078 175.913 176.870 0.202 0.000 1.035 38 L CA -0.472 54.452 54.840 0.140 0.000 0.806 38 L CB 0.694 42.801 42.059 0.082 0.000 1.214 38 L HN 0.414 nan 8.230 nan 0.000 0.426 39 W N 5.777 127.072 121.300 -0.009 0.000 3.127 39 W HA 0.713 5.374 4.660 0.002 0.000 0.330 39 W C -1.763 174.747 176.519 -0.015 0.000 1.187 39 W CA -1.024 56.291 57.345 -0.049 0.000 1.198 39 W CB 0.699 30.049 29.460 -0.182 0.000 1.408 39 W HN 0.608 nan 8.180 nan 0.000 0.529 40 V N -0.150 119.942 119.914 0.296 0.000 3.046 40 V HA 0.752 4.872 4.120 0.000 0.000 0.316 40 V C -0.605 175.721 176.094 0.388 0.000 1.104 40 V CA -1.206 61.165 62.300 0.119 0.000 1.006 40 V CB 1.104 32.890 31.823 -0.063 0.000 1.058 40 V HN 0.406 nan 8.190 nan 0.000 0.440 41 V N 2.066 122.140 119.914 0.267 0.000 2.432 41 V HA 0.235 4.355 4.120 0.000 0.000 0.271 41 V C 0.294 176.509 176.094 0.202 0.000 1.046 41 V CA 0.137 62.605 62.300 0.280 0.000 0.945 41 V CB 0.625 32.558 31.823 0.184 0.000 0.992 41 V HN 1.101 nan 8.190 nan 0.000 0.471 42 D N 3.580 124.086 120.400 0.176 0.000 2.399 42 D HA 0.068 4.708 4.640 0.000 0.000 0.241 42 D C 1.369 177.700 176.300 0.051 0.000 1.133 42 D CA 0.271 54.338 54.000 0.112 0.000 0.890 42 D CB 1.323 42.169 40.800 0.076 0.000 1.201 42 D HN 0.627 nan 8.370 nan 0.000 0.432 43 T N 1.659 116.217 114.554 0.007 0.000 2.737 43 T HA -0.150 4.200 4.350 0.000 0.000 0.269 43 T C 0.489 175.179 174.700 -0.017 0.000 1.040 43 T CA 1.135 63.226 62.100 -0.014 0.000 1.142 43 T CB -0.059 68.780 68.868 -0.048 0.000 0.861 43 T HN 0.478 nan 8.240 nan 0.000 0.456 44 D N 1.033 121.424 120.400 -0.015 0.000 2.427 44 D HA 0.411 5.051 4.640 0.000 0.000 0.224 44 D C 0.468 176.762 176.300 -0.010 0.000 1.157 44 D CA -0.092 53.899 54.000 -0.015 0.000 0.828 44 D CB 0.043 40.834 40.800 -0.016 0.000 0.974 44 D HN 0.365 nan 8.370 nan 0.000 0.498 45 A N 0.867 123.685 122.820 -0.004 0.000 2.406 45 A HA 0.149 4.469 4.320 0.000 0.000 0.243 45 A C 0.349 177.913 177.584 -0.033 0.000 1.082 45 A CA -0.033 52.001 52.037 -0.005 0.000 0.786 45 A CB 0.448 19.458 19.000 0.016 0.000 1.029 45 A HN 0.050 nan 8.150 nan 0.000 0.495 46 E N 0.476 120.655 120.200 -0.034 0.000 2.081 46 E HA 0.331 4.681 4.350 0.000 0.000 0.276 46 E C -1.246 175.311 176.600 -0.072 0.000 0.950 46 E CA -0.445 55.929 56.400 -0.044 0.000 0.776 46 E CB 1.029 30.717 29.700 -0.021 0.000 1.094 46 E HN 0.545 nan 8.360 nan 0.000 0.402 47 c N 3.991 122.504 118.600 -0.146 0.000 2.349 47 c HA 0.125 4.695 4.570 0.000 0.000 0.348 47 c C 0.422 174.499 174.090 -0.021 0.000 1.223 47 c CA -0.768 55.390 56.329 -0.284 0.000 1.746 47 c CB -0.743 41.275 42.510 -0.821 0.000 2.360 47 c HN 0.659 nan 8.230 nan 0.000 0.533 48 Q N 2.158 122.035 119.800 0.128 0.000 2.307 48 Q HA 0.332 4.672 4.340 0.000 0.000 0.259 48 Q C -0.356 175.854 176.000 0.351 0.000 0.998 48 Q CA -0.264 55.657 55.803 0.198 0.000 0.923 48 Q CB 0.955 29.771 28.738 0.130 0.000 1.196 48 Q HN 0.626 nan 8.270 nan 0.000 0.416 49 V N 3.006 123.077 119.914 0.262 0.000 2.572 49 V HA -0.007 4.113 4.120 0.000 0.000 0.291 49 V C 1.306 177.420 176.094 0.033 0.000 1.039 49 V CA 0.712 63.080 62.300 0.113 0.000 1.055 49 V CB 0.887 32.733 31.823 0.039 0.000 0.969 49 V HN 1.006 nan 8.190 nan 0.000 0.482 50 T N 0.737 115.276 114.554 -0.025 0.000 2.999 50 T HA 0.174 4.524 4.350 0.000 0.000 0.247 50 T C 0.120 174.893 174.700 0.121 0.000 1.012 50 T CA 0.225 62.370 62.100 0.075 0.000 1.048 50 T CB 0.159 69.112 68.868 0.141 0.000 1.020 50 T HN 0.630 nan 8.240 nan 0.000 0.478 51 Y N 1.720 121.967 120.300 -0.089 0.000 2.386 51 Y HA 0.734 5.284 4.550 0.000 0.000 0.334 51 Y C -0.229 175.624 175.900 -0.078 0.000 1.002 51 Y CA -2.207 55.848 58.100 -0.074 0.000 1.068 51 Y CB 0.847 39.259 38.460 -0.080 0.000 1.203 51 Y HN 0.133 nan 8.280 nan 0.000 0.443 52 S N 1.609 117.287 115.700 -0.037 0.000 2.642 52 S HA 0.368 4.839 4.470 0.000 0.000 0.308 52 S C 1.087 175.607 174.600 -0.133 0.000 1.255 52 S CA 0.573 58.721 58.200 -0.085 0.000 1.057 52 S CB 0.162 63.355 63.200 -0.011 0.000 0.785 52 S HN 2.272 nan 8.310 nan 0.000 0.500 53 G N 1.981 110.672 108.800 -0.182 0.000 2.260 53 G HA2 -0.161 3.799 3.960 0.000 0.000 0.179 53 G HA3 -0.161 3.799 3.960 0.000 0.000 0.179 53 G C -0.206 174.540 174.900 -0.257 0.000 1.002 53 G CA -0.280 44.725 45.100 -0.159 0.000 0.677 53 G HN 0.783 nan 8.290 nan 0.000 0.486 54 Q N 1.503 121.055 119.800 -0.414 0.000 2.235 54 Q HA 0.538 4.879 4.340 0.000 0.000 0.250 54 Q C 0.455 176.385 176.000 -0.118 0.000 0.909 54 Q CA 0.227 55.791 55.803 -0.399 0.000 0.910 54 Q CB 1.297 29.588 28.738 -0.745 0.000 1.223 54 Q HN 0.413 nan 8.270 nan 0.000 0.432 55 T N -0.827 113.741 114.554 0.023 0.000 2.856 55 T HA 0.056 4.406 4.350 0.000 0.000 0.292 55 T C 1.238 176.060 174.700 0.204 0.000 0.980 55 T CA -0.798 61.355 62.100 0.088 0.000 1.091 55 T CB 0.641 69.556 68.868 0.079 0.000 0.936 55 T HN 0.772 nan 8.240 nan 0.000 0.503 56 N N 3.867 122.639 118.700 0.120 0.000 2.314 56 N HA -0.257 4.483 4.740 0.000 0.000 0.191 56 N C 0.564 176.096 175.510 0.036 0.000 1.007 56 N CA 1.624 54.737 53.050 0.105 0.000 0.883 56 N CB -0.586 37.926 38.487 0.043 0.000 0.969 56 N HN 0.817 nan 8.380 nan 0.000 0.441 57 N N -0.662 118.043 118.700 0.009 0.000 2.416 57 N HA 0.150 4.891 4.740 0.000 0.000 0.267 57 N C 0.268 175.697 175.510 -0.136 0.000 1.294 57 N CA -0.492 52.491 53.050 -0.111 0.000 0.891 57 N CB 0.112 38.565 38.487 -0.057 0.000 1.238 57 N HN 0.225 nan 8.380 nan 0.000 0.508 58 F N -0.086 119.862 119.950 -0.004 0.000 2.236 58 F HA -0.167 4.360 4.527 0.000 0.000 0.302 58 F C 2.109 177.922 175.800 0.022 0.000 1.073 58 F CA 0.194 58.194 58.000 -0.001 0.000 1.336 58 F CB -0.998 37.989 39.000 -0.021 0.000 1.040 58 F HN 0.127 nan 8.300 nan 0.000 0.507 59 c N 0.052 118.239 118.600 -0.689 0.000 2.626 59 c HA 0.332 4.902 4.570 0.000 0.000 0.266 59 c C 1.336 175.356 174.090 -0.118 0.000 1.317 59 c CA -0.580 55.557 56.329 -0.318 0.000 1.716 59 c CB -1.731 40.509 42.510 -0.450 0.000 1.819 59 c HN 0.485 nan 8.230 nan 0.000 0.578 60 K N 0.517 120.854 120.400 -0.107 0.000 2.618 60 K HA 0.165 4.485 4.320 0.000 0.000 0.207 60 K C 1.160 177.749 176.600 -0.019 0.000 1.058 60 K CA 0.009 56.267 56.287 -0.047 0.000 1.086 60 K CB 0.133 32.600 32.500 -0.054 0.000 0.827 60 K HN 0.593 nan 8.250 nan 0.000 0.481 61 Q N 0.450 120.249 119.800 -0.003 0.000 2.392 61 Q HA 0.047 4.387 4.340 0.000 0.000 0.203 61 Q C 0.127 176.127 176.000 -0.000 0.000 0.917 61 Q CA 0.659 56.467 55.803 0.008 0.000 0.939 61 Q CB 0.601 29.357 28.738 0.030 0.000 1.063 61 Q HN 0.171 nan 8.270 nan 0.000 0.516 62 E N 0.537 120.732 120.200 -0.008 0.000 3.385 62 E HA 0.309 4.659 4.350 0.000 0.000 0.206 62 E C -0.167 176.414 176.600 -0.030 0.000 0.997 62 E CA -0.140 56.246 56.400 -0.023 0.000 1.278 62 E CB 1.062 30.741 29.700 -0.034 0.000 1.165 62 E HN 0.333 nan 8.360 nan 0.000 0.452 63 G N 1.220 110.010 108.800 -0.016 0.000 2.675 63 G HA2 -0.096 3.864 3.960 0.000 0.000 0.686 63 G HA3 -0.096 3.864 3.960 0.000 0.000 0.686 63 G C -0.129 174.777 174.900 0.010 0.000 1.215 63 G CA -0.408 44.688 45.100 -0.008 0.000 0.777 63 G HN 0.256 nan 8.290 nan 0.000 0.638 64 T N -1.628 112.947 114.554 0.036 0.000 2.883 64 T HA 0.751 5.101 4.350 0.000 0.000 0.301 64 T C -1.094 173.692 174.700 0.142 0.000 1.158 64 T CA -0.694 61.449 62.100 0.073 0.000 1.007 64 T CB 2.350 71.242 68.868 0.039 0.000 1.186 64 T HN 1.837 nan 8.240 nan 0.000 0.499 65 F N 1.728 121.665 119.950 -0.021 0.000 2.482 65 F HA 0.656 5.184 4.527 0.001 0.000 0.331 65 F C -0.983 174.794 175.800 -0.038 0.000 1.115 65 F CA -1.231 56.750 58.000 -0.032 0.000 0.955 65 F CB 1.793 40.782 39.000 -0.019 0.000 1.136 65 F HN 0.746 nan 8.300 nan 0.000 0.452 66 D N 7.929 127.902 120.400 -0.713 0.000 2.446 66 D HA 0.418 5.058 4.640 0.000 0.000 0.251 66 D C -2.205 173.523 176.300 -0.953 0.000 1.137 66 D CA -2.548 51.087 54.000 -0.608 0.000 0.890 66 D CB 1.917 42.538 40.800 -0.297 0.000 1.071 66 D HN 0.179 nan 8.370 nan 0.000 0.528 67 P HA -0.172 nan 4.420 nan 0.000 0.217 67 P C 1.315 178.436 177.300 -0.298 0.000 1.148 67 P CA 1.174 63.840 63.100 -0.723 0.000 0.828 67 P CB 0.177 31.564 31.700 -0.521 0.000 0.783 68 S N -1.055 114.512 115.700 -0.221 0.000 2.447 68 S HA -0.093 4.377 4.470 0.000 0.000 0.233 68 S C 1.834 176.378 174.600 -0.093 0.000 1.006 68 S CA 1.307 59.444 58.200 -0.103 0.000 0.957 68 S CB -1.327 61.827 63.200 -0.077 0.000 0.773 68 S HN 0.256 nan 8.310 nan 0.000 0.507 69 S N 0.214 115.829 115.700 -0.142 0.000 2.548 69 S HA 0.268 4.739 4.470 0.000 0.000 0.215 69 S C 0.637 175.208 174.600 -0.049 0.000 0.976 69 S CA -0.075 58.072 58.200 -0.088 0.000 0.908 69 S CB -0.163 62.980 63.200 -0.095 0.000 0.781 69 S HN 0.386 nan 8.310 nan 0.000 0.519 70 S N 2.090 117.761 115.700 -0.048 0.000 2.438 70 S HA 0.398 4.868 4.470 0.000 0.000 0.293 70 S C 1.147 175.783 174.600 0.060 0.000 1.141 70 S CA -0.189 58.038 58.200 0.045 0.000 1.080 70 S CB 0.995 64.286 63.200 0.151 0.000 0.978 70 S HN 0.486 nan 8.310 nan 0.000 0.479 71 S N 3.407 119.140 115.700 0.056 0.000 2.481 71 S HA -0.069 4.401 4.470 0.000 0.000 0.231 71 S C 1.402 176.045 174.600 0.072 0.000 0.996 71 S CA 0.881 59.112 58.200 0.052 0.000 0.942 71 S CB -0.374 62.848 63.200 0.037 0.000 0.768 71 S HN 0.808 nan 8.310 nan 0.000 0.520 72 S N 0.788 116.546 115.700 0.097 0.000 2.540 72 S HA 0.614 5.085 4.470 0.000 0.000 0.218 72 S C 0.655 175.350 174.600 0.159 0.000 0.977 72 S CA -0.105 58.160 58.200 0.109 0.000 0.918 72 S CB -0.171 63.088 63.200 0.099 0.000 0.806 72 S HN 0.694 nan 8.310 nan 0.000 0.496 73 A N 1.884 124.825 122.820 0.201 0.000 2.492 73 A HA 0.387 4.707 4.320 0.000 0.000 0.254 73 A C 0.162 177.908 177.584 0.270 0.000 1.091 73 A CA -0.126 52.093 52.037 0.303 0.000 0.768 73 A CB 0.069 19.253 19.000 0.308 0.000 1.028 73 A HN 0.560 nan 8.150 nan 0.000 0.498 74 Q N 2.939 122.903 119.800 0.273 0.000 2.339 74 Q HA 0.181 4.522 4.340 0.000 0.000 0.268 74 Q C -0.913 175.061 176.000 -0.043 0.000 1.027 74 Q CA -0.701 55.168 55.803 0.111 0.000 0.759 74 Q CB 0.829 29.600 28.738 0.055 0.000 1.244 74 Q HN 0.815 nan 8.270 nan 0.000 0.464 75 N N 4.887 123.454 118.700 -0.222 0.000 2.420 75 N HA 0.091 4.831 4.740 0.000 0.000 0.262 75 N C 0.373 175.667 175.510 -0.360 0.000 1.144 75 N CA 0.187 52.846 53.050 -0.651 0.000 0.952 75 N CB 0.818 39.005 38.487 -0.499 0.000 1.081 75 N HN 0.795 nan 8.380 nan 0.000 0.480 76 L N 2.564 123.574 121.223 -0.355 0.000 2.558 76 L HA 0.094 4.435 4.340 0.000 0.000 0.225 76 L C 0.392 177.184 176.870 -0.129 0.000 1.128 76 L CA -0.035 54.696 54.840 -0.182 0.000 0.868 76 L CB -0.324 41.650 42.059 -0.143 0.000 1.006 76 L HN 0.575 nan 8.230 nan 0.000 0.454 77 N N 1.444 120.047 118.700 -0.163 0.000 2.735 77 N HA -0.205 4.535 4.740 0.000 0.000 0.248 77 N C -0.216 175.278 175.510 -0.027 0.000 1.083 77 N CA 0.949 53.944 53.050 -0.092 0.000 0.703 77 N CB -0.975 37.469 38.487 -0.071 0.000 1.005 77 N HN 0.576 nan 8.380 nan 0.000 0.550 78 Q N 0.155 119.966 119.800 0.019 0.000 2.330 78 Q HA 0.305 4.645 4.340 0.000 0.000 0.269 78 Q C -0.782 175.314 176.000 0.161 0.000 1.022 78 Q CA -0.768 55.105 55.803 0.117 0.000 0.796 78 Q CB 1.818 30.666 28.738 0.183 0.000 1.271 78 Q HN 0.053 nan 8.270 nan 0.000 0.450 79 D N 1.718 122.188 120.400 0.116 0.000 2.341 79 D HA 0.200 4.840 4.640 0.000 0.000 0.245 79 D C -1.017 175.336 176.300 0.088 0.000 1.106 79 D CA 0.378 54.416 54.000 0.063 0.000 0.905 79 D CB 0.896 41.709 40.800 0.022 0.000 1.202 79 D HN 0.337 nan 8.370 nan 0.000 0.426 80 F N 0.642 120.446 119.950 -0.243 0.000 2.529 80 F HA 0.379 4.907 4.527 0.001 0.000 0.320 80 F C -0.765 174.888 175.800 -0.246 0.000 1.118 80 F CA -0.423 57.351 58.000 -0.376 0.000 0.915 80 F CB 1.740 40.214 39.000 -0.877 0.000 1.161 80 F HN 0.117 nan 8.300 nan 0.000 0.445 81 S N 7.480 122.586 115.700 -0.990 0.000 2.572 81 S HA 0.738 5.208 4.470 0.000 0.000 0.274 81 S C -1.688 172.342 174.600 -0.949 0.000 1.150 81 S CA -0.562 57.149 58.200 -0.815 0.000 0.944 81 S CB 1.105 64.077 63.200 -0.381 0.000 1.071 81 S HN 0.803 nan 8.310 nan 0.000 0.479 82 I N 3.073 123.135 120.570 -0.846 0.000 2.827 82 I HA 0.571 4.741 4.170 0.000 0.000 0.298 82 I C -1.386 174.430 176.117 -0.501 0.000 1.235 82 I CA -0.416 60.492 61.300 -0.653 0.000 1.021 82 I CB 2.003 39.604 38.000 -0.664 0.000 1.259 82 I HN 0.758 nan 8.210 nan 0.000 0.427 83 E N 5.201 125.128 120.200 -0.455 0.000 2.256 83 E HA 0.419 4.769 4.350 0.000 0.000 0.268 83 E C -1.952 174.429 176.600 -0.364 0.000 0.877 83 E CA -0.486 55.726 56.400 -0.312 0.000 0.757 83 E CB 1.737 31.341 29.700 -0.159 0.000 1.183 83 E HN 0.506 nan 8.360 nan 0.000 0.418 84 Y N 0.948 121.263 120.300 0.027 0.000 2.458 84 Y HA 0.367 4.917 4.550 0.000 0.000 0.322 84 Y C 1.616 177.525 175.900 0.015 0.000 1.259 84 Y CA -0.096 58.030 58.100 0.043 0.000 1.302 84 Y CB 1.240 39.750 38.460 0.083 0.000 1.314 84 Y HN 0.774 nan 8.280 nan 0.000 0.509 85 G N -0.054 108.857 108.800 0.184 0.000 2.479 85 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 85 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 85 G C 0.751 175.666 174.900 0.024 0.000 1.115 85 G CA 1.156 46.291 45.100 0.057 0.000 0.757 85 G HN 0.774 nan 8.290 nan 0.000 0.560 86 D N -0.095 120.346 120.400 0.069 0.000 2.319 86 D HA 0.094 4.734 4.640 0.000 0.000 0.230 86 D C 1.486 177.820 176.300 0.058 0.000 1.094 86 D CA -0.409 53.613 54.000 0.037 0.000 0.856 86 D CB -0.311 40.513 40.800 0.041 0.000 0.915 86 D HN 0.357 nan 8.370 nan 0.000 0.517 87 L N -0.830 120.438 121.223 0.075 0.000 4.937 87 L HA -0.209 4.131 4.340 0.000 0.000 0.422 87 L C 0.315 177.240 176.870 0.091 0.000 1.059 87 L CA 0.778 55.656 54.840 0.063 0.000 1.111 87 L CB -2.735 39.346 42.059 0.037 0.000 2.033 87 L HN 0.350 nan 8.230 nan 0.000 0.708 88 T N -1.851 112.796 114.554 0.154 0.000 2.849 88 T HA 0.638 4.988 4.350 0.000 0.000 0.284 88 T C 0.394 175.213 174.700 0.200 0.000 1.004 88 T CA 0.197 62.410 62.100 0.188 0.000 1.021 88 T CB 2.278 71.288 68.868 0.236 0.000 1.013 88 T HN 0.461 nan 8.240 nan 0.000 0.527 89 S N -0.190 115.596 115.700 0.143 0.000 2.625 89 S HA 0.749 5.220 4.470 0.000 0.000 0.271 89 S C -1.226 173.342 174.600 -0.054 0.000 1.161 89 S CA -0.996 57.216 58.200 0.021 0.000 0.820 89 S CB 1.585 64.747 63.200 -0.064 0.000 1.137 89 S HN 0.866 nan 8.310 nan 0.000 0.470 90 S N 0.591 116.154 115.700 -0.229 0.000 2.540 90 S HA 0.713 5.183 4.470 0.000 0.000 0.275 90 S C -1.625 172.763 174.600 -0.353 0.000 1.123 90 S CA -0.676 57.302 58.200 -0.369 0.000 0.907 90 S CB 1.762 64.464 63.200 -0.831 0.000 1.081 90 S HN 0.693 nan 8.310 nan 0.000 0.476 91 Q N 0.430 120.091 119.800 -0.233 0.000 2.347 91 Q HA 0.838 5.178 4.340 0.000 0.000 0.271 91 Q C 0.159 176.126 176.000 -0.054 0.000 1.064 91 Q CA -0.372 55.332 55.803 -0.166 0.000 0.800 91 Q CB 2.214 30.874 28.738 -0.130 0.000 1.304 91 Q HN 0.908 nan 8.270 nan 0.000 0.438 92 G N -0.022 108.792 108.800 0.022 0.000 2.588 92 G HA2 0.644 4.605 3.960 0.000 0.000 0.281 92 G HA3 0.644 4.605 3.960 0.000 0.000 0.281 92 G C -1.433 173.476 174.900 0.014 0.000 1.223 92 G CA -0.190 44.934 45.100 0.040 0.000 0.871 92 G HN 0.776 nan 8.290 nan 0.000 0.492 93 S N -0.990 114.709 115.700 -0.003 0.000 2.549 93 S HA 0.759 5.230 4.470 0.000 0.000 0.280 93 S C -1.351 173.188 174.600 -0.102 0.000 1.109 93 S CA -0.675 57.499 58.200 -0.042 0.000 0.905 93 S CB 1.852 65.058 63.200 0.011 0.000 1.081 93 S HN 0.497 nan 8.310 nan 0.000 0.477 94 F N 1.914 121.821 119.950 -0.072 0.000 2.443 94 F HA 0.570 5.097 4.527 0.000 0.000 0.353 94 F C 0.043 175.650 175.800 -0.322 0.000 1.101 94 F CA 0.112 57.991 58.000 -0.201 0.000 1.226 94 F CB 0.432 39.293 39.000 -0.232 0.000 1.140 94 F HN 0.610 nan 8.300 nan 0.000 0.557 95 Y N 0.908 121.027 120.300 -0.302 0.000 2.665 95 Y HA 0.551 5.101 4.550 0.000 0.000 0.336 95 Y C -0.522 175.094 175.900 -0.474 0.000 1.085 95 Y CA -1.277 56.582 58.100 -0.401 0.000 1.096 95 Y CB 2.041 40.180 38.460 -0.535 0.000 1.301 95 Y HN 0.308 nan 8.280 nan 0.000 0.493 96 K N 1.189 121.560 120.400 -0.048 0.000 2.443 96 K HA 0.461 4.781 4.320 0.000 0.000 0.252 96 K C -1.759 174.964 176.600 0.206 0.000 0.933 96 K CA -0.698 55.611 56.287 0.037 0.000 0.792 96 K CB 2.036 34.548 32.500 0.019 0.000 1.185 96 K HN 0.601 nan 8.250 nan 0.000 0.425 97 D N 0.008 120.613 120.400 0.341 0.000 2.738 97 D HA 0.171 4.811 4.640 0.000 0.000 0.308 97 D C -1.219 175.205 176.300 0.205 0.000 1.311 97 D CA -0.331 53.863 54.000 0.322 0.000 0.799 97 D CB 1.949 43.030 40.800 0.467 0.000 1.332 97 D HN 0.326 nan 8.370 nan 0.000 0.441 98 T N 0.554 115.176 114.554 0.113 0.000 2.832 98 T HA 0.511 4.861 4.350 0.000 0.000 0.296 98 T C -0.158 174.513 174.700 -0.050 0.000 0.968 98 T CA -0.268 61.850 62.100 0.030 0.000 1.107 98 T CB 0.772 69.652 68.868 0.020 0.000 0.916 98 T HN 0.134 nan 8.240 nan 0.000 0.517 99 V N 2.583 122.453 119.914 -0.074 0.000 2.531 99 V HA 0.804 4.924 4.120 0.000 0.000 0.301 99 V C 0.467 176.502 176.094 -0.098 0.000 1.034 99 V CA -0.736 61.494 62.300 -0.116 0.000 0.865 99 V CB 1.973 33.731 31.823 -0.109 0.000 0.995 99 V HN 1.044 nan 8.190 nan 0.000 0.424 100 G N 3.509 112.265 108.800 -0.072 0.000 2.563 100 G HA2 0.918 4.878 3.960 0.000 0.000 0.302 100 G HA3 0.918 4.878 3.960 0.000 0.000 0.302 100 G C -1.416 173.488 174.900 0.008 0.000 1.301 100 G CA -0.619 44.392 45.100 -0.147 0.000 0.965 100 G HN 0.958 nan 8.290 nan 0.000 0.480 101 F N -1.886 118.009 119.950 -0.091 0.000 2.769 101 F HA 0.575 5.101 4.527 -0.000 0.000 0.313 101 F C 0.692 176.470 175.800 -0.037 0.000 1.146 101 F CA -0.648 57.313 58.000 -0.066 0.000 0.934 101 F CB 0.984 39.937 39.000 -0.079 0.000 1.283 101 F HN 1.587 nan 8.300 nan 0.000 0.443 102 G N 0.334 109.265 108.800 0.219 0.000 2.233 102 G HA2 0.223 4.183 3.960 0.000 0.000 0.270 102 G HA3 0.223 4.183 3.960 0.000 0.000 0.270 102 G C 1.421 176.330 174.900 0.014 0.000 1.011 102 G CA 1.411 46.598 45.100 0.145 0.000 0.762 102 G HN 2.900 nan 8.290 nan 0.000 0.511 103 G N -1.411 107.371 108.800 -0.031 0.000 2.217 103 G HA2 -0.140 3.821 3.960 0.000 0.000 0.246 103 G HA3 -0.140 3.821 3.960 0.000 0.000 0.246 103 G C 0.616 175.454 174.900 -0.104 0.000 0.990 103 G CA 0.818 45.888 45.100 -0.050 0.000 0.627 103 G HN 2.075 nan 8.290 nan 0.000 0.522 104 I N -1.308 119.143 120.570 -0.198 0.000 3.217 104 I HA 0.934 5.104 4.170 0.000 0.000 0.308 104 I C 0.100 176.027 176.117 -0.318 0.000 1.091 104 I CA -0.598 60.559 61.300 -0.239 0.000 1.013 104 I CB 2.310 40.147 38.000 -0.271 0.000 1.250 104 I HN 0.595 nan 8.210 nan 0.000 0.496 105 S N 2.031 117.572 115.700 -0.265 0.000 2.537 105 S HA 0.723 5.193 4.470 0.000 0.000 0.270 105 S C -0.784 173.701 174.600 -0.192 0.000 1.142 105 S CA -0.833 57.222 58.200 -0.241 0.000 0.870 105 S CB 1.617 64.733 63.200 -0.140 0.000 1.112 105 S HN 0.828 nan 8.310 nan 0.000 0.466 106 I N -0.319 120.150 120.570 -0.169 0.000 2.474 106 I HA 0.693 4.863 4.170 0.000 0.000 0.294 106 I C -0.768 175.324 176.117 -0.040 0.000 1.005 106 I CA -1.071 60.170 61.300 -0.098 0.000 1.113 106 I CB 1.728 39.675 38.000 -0.089 0.000 1.289 106 I HN 0.350 nan 8.210 nan 0.000 0.436 107 K N 3.482 123.873 120.400 -0.015 0.000 2.098 107 K HA 0.358 4.678 4.320 0.000 0.000 0.258 107 K C 0.028 176.652 176.600 0.040 0.000 0.973 107 K CA -0.722 55.574 56.287 0.015 0.000 0.898 107 K CB 0.482 32.988 32.500 0.011 0.000 1.057 107 K HN 0.780 nan 8.250 nan 0.000 0.447 108 N N 0.680 119.419 118.700 0.064 0.000 2.727 108 N HA -0.213 4.527 4.740 0.000 0.000 0.249 108 N C -0.449 175.116 175.510 0.090 0.000 1.048 108 N CA 0.707 53.801 53.050 0.075 0.000 0.714 108 N CB -0.887 37.629 38.487 0.047 0.000 0.959 108 N HN 0.606 nan 8.380 nan 0.000 0.544 109 Q N 1.269 121.148 119.800 0.132 0.000 2.286 109 Q HA 0.248 4.588 4.340 0.000 0.000 0.257 109 Q C 0.004 176.148 176.000 0.239 0.000 0.941 109 Q CA -0.110 55.795 55.803 0.169 0.000 0.912 109 Q CB 0.789 29.622 28.738 0.158 0.000 1.192 109 Q HN 0.340 nan 8.270 nan 0.000 0.410 110 Q N 3.835 123.718 119.800 0.139 0.000 2.286 110 Q HA 0.518 4.859 4.340 0.000 0.000 0.257 110 Q C -1.290 174.805 176.000 0.159 0.000 0.941 110 Q CA -0.372 55.409 55.803 -0.036 0.000 0.912 110 Q CB 0.355 28.828 28.738 -0.441 0.000 1.192 110 Q HN 0.627 nan 8.270 nan 0.000 0.410 111 F N 0.684 120.683 119.950 0.082 0.000 2.713 111 F HA 0.810 5.338 4.527 0.001 0.000 0.311 111 F C -1.835 174.042 175.800 0.128 0.000 1.141 111 F CA -1.234 56.835 58.000 0.117 0.000 0.939 111 F CB 0.667 39.666 39.000 -0.000 0.000 1.325 111 F HN 0.488 nan 8.300 nan 0.000 0.453 112 A N 1.107 123.901 122.820 -0.044 0.000 2.324 112 A HA 0.564 4.885 4.320 0.000 0.000 0.330 112 A C -1.536 176.064 177.584 0.027 0.000 1.165 112 A CA -0.464 51.337 52.037 -0.395 0.000 0.813 112 A CB 0.927 19.120 19.000 -1.345 0.000 1.197 112 A HN 0.813 nan 8.150 nan 0.000 0.484 113 D N 1.961 122.400 120.400 0.066 0.000 2.359 113 D HA 0.412 5.052 4.640 0.000 0.000 0.230 113 D C -0.738 175.652 176.300 0.151 0.000 1.118 113 D CA 0.063 54.189 54.000 0.209 0.000 0.844 113 D CB 1.010 41.901 40.800 0.151 0.000 1.059 113 D HN 0.168 nan 8.370 nan 0.000 0.493 114 V N 4.062 124.093 119.914 0.195 0.000 2.432 114 V HA 0.220 4.341 4.120 0.000 0.000 0.275 114 V C 1.474 177.617 176.094 0.082 0.000 1.043 114 V CA 0.026 62.381 62.300 0.091 0.000 0.925 114 V CB 1.295 33.101 31.823 -0.029 0.000 0.985 114 V HN 0.839 nan 8.190 nan 0.000 0.466 115 T N -0.153 114.421 114.554 0.033 0.000 3.022 115 T HA 0.151 4.501 4.350 0.000 0.000 0.250 115 T C 0.564 175.261 174.700 -0.005 0.000 1.060 115 T CA 0.014 62.129 62.100 0.024 0.000 1.013 115 T CB 0.264 69.147 68.868 0.025 0.000 0.982 115 T HN 0.565 nan 8.240 nan 0.000 0.508 116 T N 1.439 115.975 114.554 -0.030 0.000 2.991 116 T HA 0.641 4.991 4.350 0.000 0.000 0.303 116 T C -1.186 173.475 174.700 -0.064 0.000 1.015 116 T CA -0.525 61.552 62.100 -0.038 0.000 1.007 116 T CB 2.146 70.992 68.868 -0.037 0.000 1.034 116 T HN 0.213 nan 8.240 nan 0.000 0.446 117 T N 0.289 114.826 114.554 -0.028 0.000 2.886 117 T HA 0.495 4.846 4.350 0.000 0.000 0.330 117 T C 0.189 174.961 174.700 0.120 0.000 1.488 117 T CA -0.258 61.842 62.100 -0.000 0.000 1.054 117 T CB 1.214 70.065 68.868 -0.029 0.000 1.348 117 T HN 0.510 nan 8.240 nan 0.000 0.489 118 S N 1.313 117.129 115.700 0.193 0.000 2.559 118 S HA 0.364 4.834 4.470 0.000 0.000 0.226 118 S C 0.396 175.237 174.600 0.402 0.000 1.000 118 S CA -0.282 58.112 58.200 0.323 0.000 0.948 118 S CB 0.069 63.397 63.200 0.213 0.000 0.870 118 S HN 0.539 nan 8.310 nan 0.000 0.497 119 V N 3.830 123.978 119.914 0.390 0.000 2.686 119 V HA 0.238 4.358 4.120 0.000 0.000 0.295 119 V C 1.146 177.539 176.094 0.497 0.000 1.057 119 V CA -0.371 62.182 62.300 0.421 0.000 1.012 119 V CB 1.210 33.359 31.823 0.542 0.000 1.006 119 V HN 0.489 nan 8.190 nan 0.000 0.477 120 D N 1.405 122.057 120.400 0.420 0.000 2.355 120 D HA -0.013 4.627 4.640 0.000 0.000 0.218 120 D C 0.468 176.904 176.300 0.226 0.000 1.004 120 D CA 0.393 54.660 54.000 0.445 0.000 0.880 120 D CB 0.293 41.314 40.800 0.369 0.000 0.911 120 D HN 0.799 nan 8.370 nan 0.000 0.528 121 Q N -1.609 118.279 119.800 0.147 0.000 2.756 121 Q HA 0.454 4.794 4.340 0.000 0.000 0.295 121 Q C -0.305 175.518 176.000 -0.295 0.000 0.903 121 Q CA -1.087 54.704 55.803 -0.020 0.000 0.768 121 Q CB 0.546 29.249 28.738 -0.058 0.000 1.472 121 Q HN -0.051 nan 8.270 nan 0.000 0.416 122 G N 0.926 109.420 108.800 -0.510 0.000 2.630 122 G HA2 0.403 4.364 3.960 0.000 0.000 0.236 122 G HA3 0.403 4.364 3.960 0.000 0.000 0.236 122 G C -0.386 173.937 174.900 -0.961 0.000 1.248 122 G CA -0.229 44.203 45.100 -1.113 0.000 0.844 122 G HN 0.411 nan 8.290 nan 0.000 0.588 123 I N 0.911 120.722 120.570 -1.266 0.000 2.582 123 I HA 0.282 4.452 4.170 0.000 0.000 0.292 123 I C -0.217 175.643 176.117 -0.428 0.000 1.066 123 I CA -0.704 60.211 61.300 -0.641 0.000 1.053 123 I CB 1.991 39.776 38.000 -0.359 0.000 1.241 123 I HN 0.497 nan 8.210 nan 0.000 0.421 124 M N 5.156 124.597 119.600 -0.265 0.000 2.103 124 M HA 0.484 4.964 4.480 0.000 0.000 0.350 124 M C 0.036 176.275 176.300 -0.102 0.000 1.100 124 M CA -0.406 54.784 55.300 -0.183 0.000 1.042 124 M CB 0.740 33.196 32.600 -0.240 0.000 1.368 124 M HN 0.747 nan 8.290 nan 0.000 0.404 125 G N 4.946 113.751 108.800 0.008 0.000 2.380 125 G HA2 0.459 4.419 3.960 0.000 0.000 0.262 125 G HA3 0.459 4.419 3.960 0.000 0.000 0.262 125 G C 0.244 175.138 174.900 -0.009 0.000 1.243 125 G CA -0.624 44.501 45.100 0.041 0.000 0.865 125 G HN 0.970 nan 8.290 nan 0.000 0.513 126 I N 1.182 121.707 120.570 -0.074 0.000 3.817 126 I HA 0.411 4.581 4.170 0.000 0.000 0.325 126 I C 0.833 176.932 176.117 -0.031 0.000 1.550 126 I CA -0.760 60.483 61.300 -0.095 0.000 1.100 126 I CB 0.479 38.299 38.000 -0.300 0.000 1.216 126 I HN 0.410 nan 8.210 nan 0.000 0.481 127 G N 1.010 109.790 108.800 -0.033 0.000 2.494 127 G HA2 0.411 4.371 3.960 0.000 0.000 0.270 127 G HA3 0.411 4.371 3.960 0.000 0.000 0.270 127 G C -0.520 174.362 174.900 -0.031 0.000 1.423 127 G CA -0.541 44.505 45.100 -0.090 0.000 1.055 127 G HN 0.105 nan 8.290 nan 0.000 0.536 128 F N -0.074 119.905 119.950 0.048 0.000 2.553 128 F HA 0.144 4.671 4.527 0.000 0.000 0.356 128 F C 2.386 178.172 175.800 -0.024 0.000 1.142 128 F CA 0.448 58.463 58.000 0.024 0.000 1.322 128 F CB 0.696 39.713 39.000 0.029 0.000 1.126 128 F HN 0.459 nan 8.300 nan 0.000 0.599 129 T N -0.838 113.815 114.554 0.165 0.000 2.929 129 T HA -0.128 4.222 4.350 0.000 0.000 0.271 129 T C 1.881 176.546 174.700 -0.059 0.000 1.085 129 T CA 0.834 62.916 62.100 -0.031 0.000 1.125 129 T CB -0.495 68.329 68.868 -0.072 0.000 0.874 129 T HN 0.612 nan 8.240 nan 0.000 0.494 130 A N 1.355 124.192 122.820 0.027 0.000 2.172 130 A HA -0.004 4.316 4.320 0.000 0.000 0.216 130 A C 1.955 179.496 177.584 -0.071 0.000 1.154 130 A CA 1.374 53.401 52.037 -0.016 0.000 0.701 130 A CB -0.582 18.437 19.000 0.032 0.000 0.789 130 A HN 0.479 nan 8.150 nan 0.000 0.465 131 D N -0.027 120.377 120.400 0.007 0.000 2.368 131 D HA 0.102 4.742 4.640 0.000 0.000 0.218 131 D C -0.055 176.228 176.300 -0.029 0.000 1.112 131 D CA -0.159 53.849 54.000 0.014 0.000 0.834 131 D CB -0.061 40.803 40.800 0.107 0.000 0.953 131 D HN 0.535 nan 8.370 nan 0.000 0.505 132 E N 0.491 120.627 120.200 -0.106 0.000 2.384 132 E HA 0.307 4.657 4.350 0.000 0.000 0.266 132 E C 0.233 176.823 176.600 -0.016 0.000 1.012 132 E CA -0.336 56.047 56.400 -0.028 0.000 0.901 132 E CB 0.912 30.547 29.700 -0.109 0.000 0.967 132 E HN 0.200 nan 8.360 nan 0.000 0.435 133 A N 3.289 126.184 122.820 0.125 0.000 2.587 133 A HA 0.310 4.631 4.320 0.000 0.000 0.233 133 A C 1.100 178.706 177.584 0.038 0.000 1.049 133 A CA 0.682 52.743 52.037 0.041 0.000 0.754 133 A CB -0.592 18.395 19.000 -0.020 0.000 0.977 133 A HN 0.849 nan 8.150 nan 0.000 0.509 134 G N 0.395 109.187 108.800 -0.014 0.000 2.578 134 G HA2 -0.222 3.738 3.960 0.000 0.000 0.275 134 G HA3 -0.222 3.738 3.960 0.000 0.000 0.275 134 G C -0.130 174.808 174.900 0.063 0.000 1.271 134 G CA 0.859 45.985 45.100 0.044 0.000 0.941 134 G HN 1.895 nan 8.290 nan 0.000 0.564 135 Y N 2.743 123.088 120.300 0.076 0.000 2.658 135 Y HA 0.445 4.995 4.550 0.001 0.000 0.362 135 Y C -0.020 175.934 175.900 0.089 0.000 1.017 135 Y CA -0.985 57.158 58.100 0.073 0.000 1.134 135 Y CB 0.175 38.661 38.460 0.043 0.000 1.144 135 Y HN 0.492 nan 8.280 nan 0.000 0.655 136 N N 3.510 122.269 118.700 0.097 0.000 2.419 136 N HA 0.306 5.046 4.740 0.000 0.000 0.277 136 N C -1.554 174.015 175.510 0.099 0.000 1.006 136 N CA -0.615 52.532 53.050 0.161 0.000 0.923 136 N CB 2.583 41.194 38.487 0.206 0.000 1.140 136 N HN 0.372 nan 8.380 nan 0.000 0.488 137 L N 4.061 125.366 121.223 0.137 0.000 2.301 137 L HA 0.422 4.762 4.340 0.000 0.000 0.278 137 L C -1.347 175.580 176.870 0.096 0.000 1.022 137 L CA -0.692 54.187 54.840 0.065 0.000 0.854 137 L CB -0.490 41.651 42.059 0.136 0.000 1.226 137 L HN 0.533 nan 8.230 nan 0.000 0.429 138 Y N 0.785 121.063 120.300 -0.038 0.000 2.644 138 Y HA 0.636 5.186 4.550 0.000 0.000 0.338 138 Y C -0.926 174.967 175.900 -0.012 0.000 1.119 138 Y CA -1.532 56.537 58.100 -0.051 0.000 1.060 138 Y CB 0.694 39.071 38.460 -0.138 0.000 1.294 138 Y HN 0.380 nan 8.280 nan 0.000 0.472 139 D N 3.078 123.562 120.400 0.139 0.000 2.346 139 D HA 0.097 4.737 4.640 0.000 0.000 0.260 139 D C -0.143 176.224 176.300 0.112 0.000 1.252 139 D CA 0.271 54.314 54.000 0.071 0.000 0.895 139 D CB 0.234 41.097 40.800 0.105 0.000 1.097 139 D HN 0.664 nan 8.370 nan 0.000 0.489 140 N N 0.741 119.407 118.700 -0.056 0.000 2.418 140 N HA 0.035 4.775 4.740 0.000 0.000 0.283 140 N C 1.219 176.782 175.510 0.088 0.000 1.267 140 N CA -0.699 52.379 53.050 0.047 0.000 0.975 140 N CB -0.007 38.446 38.487 -0.057 0.000 1.167 140 N HN 0.028 nan 8.380 nan 0.000 0.581 141 V N 0.263 120.227 119.914 0.084 0.000 2.231 141 V HA -0.202 3.918 4.120 0.000 0.000 0.250 141 V C -0.708 175.396 176.094 0.017 0.000 1.058 141 V CA 2.480 64.804 62.300 0.040 0.000 1.022 141 V CB -1.781 30.026 31.823 -0.027 0.000 0.640 141 V HN 0.643 nan 8.190 nan 0.000 0.445 142 P HA -0.105 nan 4.420 nan 0.000 0.216 142 P C 1.892 179.260 177.300 0.113 0.000 1.150 142 P CA 1.269 64.445 63.100 0.128 0.000 0.837 142 P CB -0.083 31.769 31.700 0.253 0.000 0.786 143 V N -0.550 119.419 119.914 0.093 0.000 2.295 143 V HA -0.237 3.883 4.120 0.000 0.000 0.246 143 V C 2.277 178.409 176.094 0.062 0.000 1.049 143 V CA 2.555 64.903 62.300 0.080 0.000 1.024 143 V CB -1.783 30.078 31.823 0.063 0.000 0.648 143 V HN 0.186 nan 8.190 nan 0.000 0.447 144 T N 0.396 114.983 114.554 0.055 0.000 2.788 144 T HA -0.130 4.221 4.350 0.000 0.000 0.268 144 T C 1.895 176.604 174.700 0.016 0.000 1.044 144 T CA 1.375 63.500 62.100 0.041 0.000 1.139 144 T CB -0.304 68.593 68.868 0.049 0.000 0.867 144 T HN 0.285 nan 8.240 nan 0.000 0.454 145 L N 0.641 121.867 121.223 0.004 0.000 2.079 145 L HA -0.127 4.213 4.340 0.000 0.000 0.210 145 L C 2.699 179.579 176.870 0.015 0.000 1.081 145 L CA 1.407 56.235 54.840 -0.021 0.000 0.752 145 L CB -0.408 41.626 42.059 -0.040 0.000 0.896 145 L HN 0.234 nan 8.230 nan 0.000 0.433 146 K N 0.468 120.896 120.400 0.045 0.000 2.044 146 K HA -0.143 4.177 4.320 0.000 0.000 0.204 146 K C 2.110 178.732 176.600 0.037 0.000 1.049 146 K CA 1.031 57.349 56.287 0.053 0.000 0.945 146 K CB 0.111 32.655 32.500 0.072 0.000 0.724 146 K HN 0.143 nan 8.250 nan 0.000 0.440 147 K N 0.455 120.876 120.400 0.036 0.000 2.209 147 K HA -0.132 4.188 4.320 0.000 0.000 0.204 147 K C 1.693 178.305 176.600 0.019 0.000 1.048 147 K CA 1.228 57.533 56.287 0.030 0.000 0.940 147 K CB 0.076 32.596 32.500 0.033 0.000 0.729 147 K HN 0.294 nan 8.250 nan 0.000 0.451 148 Q N -0.495 119.312 119.800 0.011 0.000 2.280 148 Q HA 0.064 4.404 4.340 0.000 0.000 0.202 148 Q C 0.510 176.508 176.000 -0.004 0.000 0.903 148 Q CA 0.216 56.019 55.803 -0.000 0.000 0.948 148 Q CB 0.760 29.490 28.738 -0.013 0.000 1.058 148 Q HN 0.501 nan 8.270 nan 0.000 0.493 149 G N 0.913 109.716 108.800 0.006 0.000 2.155 149 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 149 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 149 G C 0.700 175.603 174.900 0.005 0.000 0.983 149 G CA 0.527 45.632 45.100 0.008 0.000 0.676 149 G HN 0.458 nan 8.290 nan 0.000 0.528 150 I N 0.417 120.984 120.570 -0.004 0.000 2.406 150 I HA 0.160 4.330 4.170 0.000 0.000 0.249 150 I C 1.662 177.792 176.117 0.022 0.000 1.122 150 I CA 1.432 62.727 61.300 -0.009 0.000 1.431 150 I CB -0.128 37.844 38.000 -0.046 0.000 1.087 150 I HN 0.520 nan 8.210 nan 0.000 0.424 151 I N -3.315 117.280 120.570 0.041 0.000 2.785 151 I HA 0.339 4.509 4.170 0.000 0.000 0.302 151 I C 0.113 176.269 176.117 0.064 0.000 1.069 151 I CA -0.690 60.653 61.300 0.072 0.000 1.045 151 I CB 1.852 39.924 38.000 0.121 0.000 1.236 151 I HN -0.060 nan 8.210 nan 0.000 0.429 152 N N 1.796 120.535 118.700 0.065 0.000 2.376 152 N HA 0.016 4.756 4.740 0.000 0.000 0.177 152 N C 0.082 175.629 175.510 0.061 0.000 1.024 152 N CA 0.565 53.647 53.050 0.054 0.000 0.893 152 N CB 0.440 38.955 38.487 0.046 0.000 0.980 152 N HN 0.511 nan 8.380 nan 0.000 0.439 153 K N 0.766 121.212 120.400 0.077 0.000 2.469 153 K HA 0.177 4.497 4.320 0.000 0.000 0.254 153 K C -1.500 175.164 176.600 0.108 0.000 0.939 153 K CA -0.670 55.664 56.287 0.078 0.000 0.812 153 K CB 1.458 33.996 32.500 0.063 0.000 1.301 153 K HN -0.236 nan 8.250 nan 0.000 0.433 154 N N 2.202 120.967 118.700 0.108 0.000 2.739 154 N HA 0.256 4.996 4.740 0.000 0.000 0.266 154 N C -1.834 173.745 175.510 0.116 0.000 1.168 154 N CA 0.126 53.264 53.050 0.146 0.000 1.055 154 N CB 0.204 38.775 38.487 0.140 0.000 1.393 154 N HN 0.638 nan 8.380 nan 0.000 0.514 155 A N 2.645 125.547 122.820 0.136 0.000 2.594 155 A HA 0.662 4.982 4.320 0.000 0.000 0.295 155 A C -1.887 175.760 177.584 0.104 0.000 1.071 155 A CA -0.761 51.271 52.037 -0.008 0.000 0.685 155 A CB 1.024 20.012 19.000 -0.019 0.000 1.285 155 A HN 0.482 nan 8.150 nan 0.000 0.405 156 Y N -1.409 118.912 120.300 0.034 0.000 2.581 156 Y HA 0.803 5.352 4.550 -0.002 0.000 0.337 156 Y C -0.305 175.560 175.900 -0.060 0.000 1.108 156 Y CA -1.024 57.031 58.100 -0.075 0.000 1.033 156 Y CB 1.171 39.442 38.460 -0.315 0.000 1.318 156 Y HN 0.460 nan 8.280 nan 0.000 0.459 157 S N 2.326 118.063 115.700 0.062 0.000 2.509 157 S HA 0.658 5.128 4.470 0.000 0.000 0.297 157 S C -1.414 173.118 174.600 -0.112 0.000 1.118 157 S CA -0.626 57.529 58.200 -0.075 0.000 1.074 157 S CB 1.510 64.696 63.200 -0.024 0.000 1.038 157 S HN 0.648 nan 8.310 nan 0.000 0.498 158 L N 3.526 124.611 121.223 -0.231 0.000 2.356 158 L HA 0.572 4.912 4.340 0.000 0.000 0.277 158 L C -1.638 175.086 176.870 -0.243 0.000 0.996 158 L CA -0.507 54.238 54.840 -0.159 0.000 0.822 158 L CB 1.173 43.235 42.059 0.004 0.000 1.256 158 L HN 0.723 nan 8.230 nan 0.000 0.413 159 Y N 5.467 125.625 120.300 -0.237 0.000 2.594 159 Y HA 0.397 4.950 4.550 0.006 0.000 0.338 159 Y C -0.083 175.748 175.900 -0.115 0.000 1.019 159 Y CA -0.708 57.324 58.100 -0.113 0.000 1.306 159 Y CB 0.883 39.392 38.460 0.082 0.000 1.094 159 Y HN 0.663 nan 8.280 nan 0.000 0.534 160 L N 3.152 124.115 121.223 -0.433 0.000 2.291 160 L HA -0.051 4.289 4.340 0.000 0.000 0.214 160 L C 0.864 177.431 176.870 -0.505 0.000 1.120 160 L CA 0.763 55.241 54.840 -0.603 0.000 0.799 160 L CB -0.360 41.233 42.059 -0.776 0.000 0.925 160 L HN 0.755 nan 8.230 nan 0.000 0.446 161 N N -0.218 118.036 118.700 -0.743 0.000 6.627 161 N HA -0.188 4.552 4.740 0.000 0.000 0.413 161 N C -0.054 175.200 175.510 -0.427 0.000 0.988 161 N CA 0.746 53.394 53.050 -0.670 0.000 1.716 161 N CB -0.264 37.964 38.487 -0.431 0.000 0.767 161 N HN 0.243 nan 8.380 nan 0.000 0.427 162 S N 0.009 115.225 115.700 -0.808 0.000 2.576 162 S HA 0.075 4.545 4.470 0.000 0.000 0.272 162 S C 1.359 175.769 174.600 -0.318 0.000 1.352 162 S CA 0.624 58.309 58.200 -0.859 0.000 1.021 162 S CB 1.174 63.741 63.200 -1.056 0.000 0.887 162 S HN 0.660 nan 8.310 nan 0.000 0.542 163 E N 0.895 120.976 120.200 -0.198 0.000 2.171 163 E HA -0.273 4.077 4.350 0.000 0.000 0.197 163 E C 0.540 177.096 176.600 -0.074 0.000 0.997 163 E CA 1.812 58.166 56.400 -0.077 0.000 0.810 163 E CB -0.283 29.394 29.700 -0.039 0.000 0.738 163 E HN 0.913 nan 8.360 nan 0.000 0.467 164 D N -0.596 119.738 120.400 -0.110 0.000 2.424 164 D HA 0.226 4.867 4.640 0.000 0.000 0.220 164 D C -0.231 176.018 176.300 -0.086 0.000 1.150 164 D CA -0.115 53.836 54.000 -0.082 0.000 0.831 164 D CB 0.499 41.259 40.800 -0.066 0.000 0.981 164 D HN 0.232 nan 8.370 nan 0.000 0.500 165 A N -0.324 122.433 122.820 -0.104 0.000 2.302 165 A HA 0.536 4.856 4.320 0.000 0.000 0.285 165 A C 1.222 178.781 177.584 -0.041 0.000 1.105 165 A CA -0.547 51.443 52.037 -0.079 0.000 0.816 165 A CB 1.133 20.067 19.000 -0.110 0.000 1.067 165 A HN 0.096 nan 8.150 nan 0.000 0.489 166 S N -0.555 115.130 115.700 -0.025 0.000 2.439 166 S HA 0.076 4.546 4.470 0.000 0.000 0.224 166 S C 0.923 175.523 174.600 0.001 0.000 1.029 166 S CA 1.161 59.348 58.200 -0.023 0.000 0.946 166 S CB -0.080 63.109 63.200 -0.017 0.000 0.797 166 S HN 1.096 nan 8.310 nan 0.000 0.504 167 T N -1.366 113.207 114.554 0.031 0.000 2.883 167 T HA 0.786 5.136 4.350 0.000 0.000 0.296 167 T C -0.100 174.656 174.700 0.093 0.000 1.117 167 T CA -0.472 61.669 62.100 0.068 0.000 1.006 167 T CB 2.009 70.914 68.868 0.062 0.000 1.191 167 T HN 0.158 nan 8.240 nan 0.000 0.508 168 G N -0.011 108.860 108.800 0.119 0.000 3.166 168 G HA2 0.755 4.715 3.960 0.000 0.000 0.267 168 G HA3 0.755 4.715 3.960 0.000 0.000 0.267 168 G C -1.618 173.378 174.900 0.159 0.000 1.256 168 G CA -1.056 44.104 45.100 0.100 0.000 0.859 168 G HN 0.904 nan 8.290 nan 0.000 0.590 169 K N -1.045 119.460 120.400 0.174 0.000 2.578 169 K HA 0.574 4.894 4.320 0.000 0.000 0.269 169 K C -2.140 174.492 176.600 0.054 0.000 0.941 169 K CA -0.707 55.662 56.287 0.136 0.000 0.847 169 K CB 2.538 35.151 32.500 0.188 0.000 1.397 169 K HN 0.511 nan 8.250 nan 0.000 0.422 170 I N 5.242 125.793 120.570 -0.030 0.000 2.498 170 I HA 0.482 4.652 4.170 0.000 0.000 0.290 170 I C -1.447 174.573 176.117 -0.162 0.000 1.032 170 I CA -0.961 60.235 61.300 -0.173 0.000 1.073 170 I CB 1.155 38.932 38.000 -0.372 0.000 1.251 170 I HN 0.608 nan 8.210 nan 0.000 0.426 171 I N 7.917 128.406 120.570 -0.135 0.000 2.382 171 I HA 0.295 4.465 4.170 0.000 0.000 0.285 171 I C -0.920 175.180 176.117 -0.029 0.000 1.007 171 I CA -0.448 60.846 61.300 -0.011 0.000 1.142 171 I CB 1.003 39.051 38.000 0.079 0.000 1.289 171 I HN 0.397 nan 8.210 nan 0.000 0.453 172 F N 4.032 124.074 119.950 0.152 0.000 2.438 172 F HA 0.389 4.914 4.527 -0.003 0.000 0.356 172 F C 1.510 177.400 175.800 0.150 0.000 1.099 172 F CA 0.196 58.306 58.000 0.183 0.000 1.185 172 F CB 1.043 40.148 39.000 0.175 0.000 1.115 172 F HN 0.745 nan 8.300 nan 0.000 0.526 173 G N 2.076 111.057 108.800 0.301 0.000 2.153 173 G HA2 -0.006 3.954 3.960 0.000 0.000 0.252 173 G HA3 -0.006 3.954 3.960 0.000 0.000 0.252 173 G C 0.161 175.145 174.900 0.140 0.000 0.994 173 G CA -0.020 45.197 45.100 0.195 0.000 0.698 173 G HN 1.298 nan 8.290 nan 0.000 0.521 174 G N -2.372 106.509 108.800 0.134 0.000 2.682 174 G HA2 0.797 4.757 3.960 0.000 0.000 0.290 174 G HA3 0.797 4.757 3.960 0.000 0.000 0.290 174 G C -1.397 173.576 174.900 0.121 0.000 1.425 174 G CA 0.075 45.242 45.100 0.111 0.000 0.807 174 G HN 1.131 nan 8.290 nan 0.000 0.482 175 V N 0.222 120.211 119.914 0.125 0.000 2.888 175 V HA 0.467 4.587 4.120 0.000 0.000 0.309 175 V C -1.411 174.762 176.094 0.131 0.000 1.114 175 V CA -0.838 61.575 62.300 0.189 0.000 0.940 175 V CB 2.170 34.097 31.823 0.174 0.000 1.021 175 V HN 0.747 nan 8.190 nan 0.000 0.426 176 D N 2.399 122.882 120.400 0.139 0.000 2.467 176 D HA 0.258 4.898 4.640 0.000 0.000 0.220 176 D C 0.785 176.951 176.300 -0.224 0.000 1.103 176 D CA -0.120 53.849 54.000 -0.052 0.000 0.886 176 D CB 0.611 41.365 40.800 -0.077 0.000 1.025 176 D HN 0.590 nan 8.370 nan 0.000 0.514 177 N N 1.760 120.363 118.700 -0.162 0.000 2.609 177 N HA -0.092 4.648 4.740 0.000 0.000 0.190 177 N C 1.216 176.379 175.510 -0.579 0.000 1.157 177 N CA 0.419 53.294 53.050 -0.291 0.000 0.918 177 N CB 0.360 38.758 38.487 -0.149 0.000 0.978 177 N HN 0.357 nan 8.380 nan 0.000 0.448 178 A N 0.027 122.584 122.820 -0.438 0.000 2.308 178 A HA 0.105 4.425 4.320 0.000 0.000 0.217 178 A C 1.251 178.573 177.584 -0.437 0.000 1.216 178 A CA 0.285 52.081 52.037 -0.401 0.000 0.864 178 A CB 0.360 19.211 19.000 -0.248 0.000 0.902 178 A HN -0.014 nan 8.150 nan 0.000 0.499 179 K N 0.232 120.306 120.400 -0.544 0.000 2.500 179 K HA 0.236 4.556 4.320 0.000 0.000 0.206 179 K C -0.876 175.564 176.600 -0.265 0.000 1.034 179 K CA 0.090 56.116 56.287 -0.436 0.000 1.179 179 K CB -0.566 31.599 32.500 -0.558 0.000 0.884 179 K HN 0.750 nan 8.250 nan 0.000 0.493 180 Y N -2.896 117.208 120.300 -0.327 0.000 2.656 180 Y HA 0.450 4.999 4.550 -0.001 0.000 0.334 180 Y C -0.465 175.340 175.900 -0.158 0.000 1.179 180 Y CA -1.528 56.443 58.100 -0.216 0.000 1.050 180 Y CB 0.600 38.926 38.460 -0.223 0.000 1.308 180 Y HN -0.070 nan 8.280 nan 0.000 0.456 181 T N -0.589 114.014 114.554 0.082 0.000 2.940 181 T HA 0.802 5.152 4.350 0.000 0.000 0.288 181 T C 0.490 175.271 174.700 0.134 0.000 1.033 181 T CA -0.153 61.962 62.100 0.025 0.000 1.033 181 T CB 1.073 69.933 68.868 -0.013 0.000 1.079 181 T HN 2.297 nan 8.240 nan 0.000 0.496 182 G N 1.221 110.069 108.800 0.080 0.000 2.593 182 G HA2 -0.017 3.943 3.960 0.000 0.000 0.237 182 G HA3 -0.017 3.943 3.960 0.000 0.000 0.237 182 G C -0.349 174.642 174.900 0.152 0.000 1.312 182 G CA -0.234 44.917 45.100 0.086 0.000 0.896 182 G HN 1.171 nan 8.290 nan 0.000 0.574 183 T N 0.709 115.317 114.554 0.090 0.000 2.863 183 T HA 0.603 4.953 4.350 0.000 0.000 0.285 183 T C 0.469 175.138 174.700 -0.052 0.000 1.009 183 T CA -0.522 61.620 62.100 0.071 0.000 0.989 183 T CB 1.533 70.423 68.868 0.037 0.000 1.004 183 T HN 0.619 nan 8.240 nan 0.000 0.455 184 L N 3.136 124.259 121.223 -0.167 0.000 2.477 184 L HA 0.255 4.595 4.340 0.000 0.000 0.272 184 L C 0.383 177.169 176.870 -0.139 0.000 1.157 184 L CA 0.187 54.864 54.840 -0.271 0.000 0.889 184 L CB 0.321 42.160 42.059 -0.366 0.000 1.158 184 L HN 0.651 nan 8.230 nan 0.000 0.473 185 T N 3.137 117.614 114.554 -0.128 0.000 2.792 185 T HA 0.510 4.861 4.350 0.000 0.000 0.280 185 T C 0.059 174.699 174.700 -0.099 0.000 0.990 185 T CA -0.569 61.481 62.100 -0.084 0.000 0.960 185 T CB 1.621 70.457 68.868 -0.052 0.000 0.939 185 T HN 0.640 nan 8.240 nan 0.000 0.439 186 A N 4.391 127.167 122.820 -0.074 0.000 2.362 186 A HA 0.661 4.982 4.320 0.000 0.000 0.276 186 A C -0.203 177.351 177.584 -0.050 0.000 1.153 186 A CA -0.423 51.570 52.037 -0.073 0.000 0.813 186 A CB -0.123 18.846 19.000 -0.051 0.000 1.081 186 A HN 0.843 nan 8.150 nan 0.000 0.507 187 L N 4.697 125.882 121.223 -0.063 0.000 2.334 187 L HA 0.486 4.827 4.340 0.000 0.000 0.276 187 L C -2.093 174.776 176.870 -0.002 0.000 1.014 187 L CA -2.251 52.576 54.840 -0.023 0.000 0.815 187 L CB 2.327 44.362 42.059 -0.039 0.000 1.268 187 L HN 0.514 nan 8.230 nan 0.000 0.428 188 P HA 0.087 nan 4.420 nan 0.000 0.275 188 P C -0.560 176.782 177.300 0.071 0.000 1.227 188 P CA -0.253 62.874 63.100 0.045 0.000 0.781 188 P CB 1.421 33.147 31.700 0.042 0.000 0.906 189 V N 3.615 123.585 119.914 0.093 0.000 2.555 189 V HA 0.066 4.186 4.120 0.000 0.000 0.286 189 V C 1.803 177.970 176.094 0.121 0.000 1.044 189 V CA 0.576 62.959 62.300 0.139 0.000 1.026 189 V CB 0.468 32.434 31.823 0.240 0.000 0.981 189 V HN 0.731 nan 8.190 nan 0.000 0.480 190 T N 0.030 114.662 114.554 0.129 0.000 3.163 190 T HA 0.195 4.545 4.350 0.000 0.000 0.252 190 T C 0.487 175.248 174.700 0.100 0.000 1.056 190 T CA 0.171 62.335 62.100 0.107 0.000 0.947 190 T CB 0.145 69.088 68.868 0.125 0.000 1.016 190 T HN 0.535 nan 8.240 nan 0.000 0.554 191 S N 0.425 116.197 115.700 0.120 0.000 2.569 191 S HA 0.535 5.005 4.470 0.000 0.000 0.280 191 S C 0.896 175.529 174.600 0.055 0.000 1.111 191 S CA -0.151 58.112 58.200 0.104 0.000 0.887 191 S CB 1.873 65.162 63.200 0.148 0.000 1.095 191 S HN 0.312 nan 8.310 nan 0.000 0.476 192 S N 1.903 117.600 115.700 -0.006 0.000 2.517 192 S HA 0.070 4.540 4.470 0.000 0.000 0.214 192 S C 1.288 175.798 174.600 -0.149 0.000 0.991 192 S CA 0.693 58.811 58.200 -0.137 0.000 0.906 192 S CB -0.238 62.910 63.200 -0.087 0.000 0.789 192 S HN 1.095 nan 8.310 nan 0.000 0.513 193 V N -2.365 117.577 119.914 0.047 0.000 3.359 193 V HA 0.480 4.600 4.120 0.000 0.000 0.245 193 V C 0.237 176.531 176.094 0.334 0.000 1.247 193 V CA -0.216 62.175 62.300 0.150 0.000 1.145 193 V CB -0.272 31.622 31.823 0.118 0.000 0.906 193 V HN 0.270 nan 8.190 nan 0.000 0.464 194 E N 0.453 120.840 120.200 0.313 0.000 2.263 194 E HA 0.605 4.955 4.350 0.000 0.000 0.264 194 E C -1.175 175.615 176.600 0.316 0.000 0.923 194 E CA -0.912 55.657 56.400 0.282 0.000 0.802 194 E CB 2.611 32.413 29.700 0.170 0.000 1.228 194 E HN 0.221 nan 8.360 nan 0.000 0.417 195 L N 3.175 124.498 121.223 0.167 0.000 2.384 195 L HA 0.235 4.576 4.340 0.000 0.000 0.258 195 L C 0.147 177.114 176.870 0.161 0.000 1.266 195 L CA 0.257 55.177 54.840 0.133 0.000 1.162 195 L CB -0.583 41.513 42.059 0.060 0.000 1.375 195 L HN 0.193 nan 8.230 nan 0.000 0.420 196 R N 1.129 121.736 120.500 0.177 0.000 2.732 196 R HA 0.785 5.125 4.340 0.000 0.000 0.278 196 R C -0.712 175.676 176.300 0.146 0.000 0.976 196 R CA -0.743 55.447 56.100 0.150 0.000 0.963 196 R CB 2.598 32.987 30.300 0.149 0.000 1.150 196 R HN 0.255 nan 8.270 nan 0.000 0.478 197 V N -1.638 118.369 119.914 0.156 0.000 3.130 197 V HA 0.413 4.533 4.120 0.000 0.000 0.310 197 V C -0.873 175.383 176.094 0.269 0.000 1.158 197 V CA -1.145 61.267 62.300 0.186 0.000 1.029 197 V CB 1.799 33.697 31.823 0.125 0.000 1.057 197 V HN 0.815 nan 8.190 nan 0.000 0.436 198 H N 2.128 121.314 119.070 0.194 0.000 2.690 198 H HA 0.657 5.213 4.556 0.000 0.000 0.314 198 H C -0.771 174.678 175.328 0.201 0.000 1.069 198 H CA -0.234 55.917 56.048 0.172 0.000 1.436 198 H CB 1.340 31.174 29.762 0.121 0.000 1.462 198 H HN 0.828 nan 8.280 nan 0.000 0.511 199 L N 5.803 126.772 121.223 -0.424 0.000 2.280 199 L HA 0.411 4.751 4.340 0.000 0.000 0.287 199 L C 1.027 177.513 176.870 -0.639 0.000 1.023 199 L CA 0.262 54.804 54.840 -0.497 0.000 0.819 199 L CB 1.256 43.123 42.059 -0.321 0.000 1.212 199 L HN 0.876 nan 8.230 nan 0.000 0.420 200 G N 2.799 111.322 108.800 -0.462 0.000 2.395 200 G HA2 0.175 4.135 3.960 0.000 0.000 0.214 200 G HA3 0.175 4.135 3.960 0.000 0.000 0.214 200 G C 0.247 175.035 174.900 -0.187 0.000 1.177 200 G CA 0.835 45.784 45.100 -0.251 0.000 0.794 200 G HN 0.781 nan 8.290 nan 0.000 0.532 201 S N -1.615 113.945 115.700 -0.232 0.000 2.636 201 S HA 0.681 5.152 4.470 0.000 0.000 0.268 201 S C -1.483 172.906 174.600 -0.351 0.000 1.159 201 S CA -0.934 57.134 58.200 -0.221 0.000 0.815 201 S CB 1.599 64.714 63.200 -0.141 0.000 1.130 201 S HN 0.167 nan 8.310 nan 0.000 0.471 202 I N 1.301 121.624 120.570 -0.412 0.000 2.569 202 I HA 0.399 4.570 4.170 0.000 0.000 0.290 202 I C -1.345 174.388 176.117 -0.639 0.000 1.088 202 I CA -0.715 60.149 61.300 -0.727 0.000 1.047 202 I CB 2.225 39.505 38.000 -1.201 0.000 1.237 202 I HN 0.610 nan 8.210 nan 0.000 0.421 203 N N 5.139 123.485 118.700 -0.590 0.000 2.455 203 N HA 0.501 5.241 4.740 0.000 0.000 0.280 203 N C -1.377 173.794 175.510 -0.565 0.000 1.055 203 N CA -0.129 52.689 53.050 -0.387 0.000 0.961 203 N CB 0.904 39.261 38.487 -0.216 0.000 1.121 203 N HN 0.298 nan 8.380 nan 0.000 0.476 204 F N 1.205 121.055 119.950 -0.166 0.000 2.382 204 F HA 0.204 4.731 4.527 0.001 0.000 0.361 204 F C 0.401 176.155 175.800 -0.077 0.000 1.109 204 F CA -0.859 57.060 58.000 -0.136 0.000 1.031 204 F CB 0.907 39.817 39.000 -0.151 0.000 1.234 204 F HN 0.465 nan 8.300 nan 0.000 0.445 205 D N 2.825 123.274 120.400 0.081 0.000 2.701 205 D HA -0.205 4.435 4.640 0.000 0.000 0.235 205 D C 1.178 177.493 176.300 0.026 0.000 1.155 205 D CA 1.807 55.837 54.000 0.051 0.000 0.649 205 D CB -0.798 40.039 40.800 0.062 0.000 1.050 205 D HN 1.002 nan 8.370 nan 0.000 0.425 206 G N -1.755 107.044 108.800 -0.002 0.000 2.420 206 G HA2 -0.283 3.678 3.960 0.000 0.000 0.221 206 G HA3 -0.283 3.678 3.960 0.000 0.000 0.221 206 G C 0.559 175.454 174.900 -0.008 0.000 1.117 206 G CA 0.321 45.415 45.100 -0.010 0.000 0.657 206 G HN 0.762 nan 8.290 nan 0.000 0.512 207 T N 2.067 116.634 114.554 0.021 0.000 2.853 207 T HA 0.452 4.802 4.350 0.000 0.000 0.298 207 T C 0.458 175.171 174.700 0.023 0.000 0.978 207 T CA 1.045 63.163 62.100 0.031 0.000 1.152 207 T CB 1.475 70.377 68.868 0.056 0.000 0.914 207 T HN 0.706 nan 8.240 nan 0.000 0.539 208 S N 3.007 118.707 115.700 0.001 0.000 2.475 208 S HA 0.470 4.940 4.470 0.000 0.000 0.281 208 S C -0.408 174.200 174.600 0.013 0.000 1.198 208 S CA -0.768 57.418 58.200 -0.023 0.000 1.063 208 S CB 0.188 63.368 63.200 -0.034 0.000 0.972 208 S HN 0.475 nan 8.310 nan 0.000 0.486 209 V N 4.771 124.695 119.914 0.017 0.000 2.444 209 V HA 0.421 4.541 4.120 0.000 0.000 0.294 209 V C 0.321 176.427 176.094 0.019 0.000 1.022 209 V CA -0.860 61.489 62.300 0.081 0.000 0.850 209 V CB 1.543 33.540 31.823 0.289 0.000 0.992 209 V HN 0.884 nan 8.190 nan 0.000 0.426 210 S N 3.099 118.800 115.700 0.003 0.000 2.531 210 S HA 0.265 4.736 4.470 0.000 0.000 0.279 210 S C 1.193 175.770 174.600 -0.038 0.000 1.305 210 S CA 0.378 58.562 58.200 -0.026 0.000 1.058 210 S CB 0.906 64.097 63.200 -0.014 0.000 0.899 210 S HN 1.036 nan 8.310 nan 0.000 0.493 211 T N 1.529 116.039 114.554 -0.073 0.000 3.058 211 T HA 0.191 4.541 4.350 0.000 0.000 0.247 211 T C 0.657 175.335 174.700 -0.037 0.000 0.987 211 T CA 0.322 62.366 62.100 -0.094 0.000 1.062 211 T CB -0.740 68.026 68.868 -0.170 0.000 1.048 211 T HN 0.691 nan 8.240 nan 0.000 0.468 212 N N 2.301 120.971 118.700 -0.049 0.000 2.678 212 N HA -0.118 4.622 4.740 0.000 0.000 0.268 212 N C -0.569 175.007 175.510 0.110 0.000 1.010 212 N CA 0.649 53.733 53.050 0.056 0.000 0.784 212 N CB -1.377 37.184 38.487 0.122 0.000 0.905 212 N HN 1.007 nan 8.380 nan 0.000 0.552 213 A N 0.946 123.772 122.820 0.010 0.000 2.515 213 A HA 0.526 4.846 4.320 0.000 0.000 0.298 213 A C -1.140 176.526 177.584 0.136 0.000 1.059 213 A CA -0.812 51.306 52.037 0.135 0.000 0.698 213 A CB 1.147 20.272 19.000 0.209 0.000 1.289 213 A HN 0.280 nan 8.150 nan 0.000 0.404 214 D N 2.148 122.666 120.400 0.197 0.000 2.365 214 D HA 0.403 5.043 4.640 0.000 0.000 0.237 214 D C 0.191 176.577 176.300 0.143 0.000 1.190 214 D CA 0.305 54.421 54.000 0.193 0.000 0.867 214 D CB 1.259 42.169 40.800 0.183 0.000 1.050 214 D HN 0.520 nan 8.370 nan 0.000 0.491 215 V N 0.450 120.444 119.914 0.134 0.000 2.532 215 V HA 0.502 4.622 4.120 0.000 0.000 0.295 215 V C 0.213 176.357 176.094 0.083 0.000 1.041 215 V CA -0.977 61.372 62.300 0.082 0.000 0.926 215 V CB 1.887 33.743 31.823 0.055 0.000 0.992 215 V HN 0.166 nan 8.190 nan 0.000 0.457 216 V N 6.283 126.231 119.914 0.057 0.000 2.465 216 V HA 0.418 4.538 4.120 0.000 0.000 0.279 216 V C 0.142 176.284 176.094 0.079 0.000 1.045 216 V CA -0.509 61.840 62.300 0.082 0.000 0.938 216 V CB 1.126 32.998 31.823 0.081 0.000 0.986 216 V HN 0.845 nan 8.190 nan 0.000 0.467 217 L N 6.391 127.689 121.223 0.125 0.000 2.375 217 L HA 0.373 4.713 4.340 0.000 0.000 0.276 217 L C -0.149 176.833 176.870 0.187 0.000 1.162 217 L CA -0.153 54.786 54.840 0.165 0.000 0.991 217 L CB 0.210 42.383 42.059 0.191 0.000 1.315 217 L HN 0.627 nan 8.230 nan 0.000 0.431 218 D N 1.040 121.514 120.400 0.124 0.000 2.428 218 D HA 0.072 4.712 4.640 0.000 0.000 0.221 218 D C 1.272 177.619 176.300 0.078 0.000 1.123 218 D CA -0.250 53.804 54.000 0.090 0.000 0.869 218 D CB 1.394 42.244 40.800 0.083 0.000 1.032 218 D HN 0.430 nan 8.370 nan 0.000 0.506 219 S N 1.625 117.351 115.700 0.043 0.000 2.474 219 S HA -0.044 4.426 4.470 0.000 0.000 0.235 219 S C 1.868 176.491 174.600 0.039 0.000 0.997 219 S CA 0.547 58.760 58.200 0.022 0.000 0.949 219 S CB -0.009 63.165 63.200 -0.043 0.000 0.766 219 S HN 0.416 nan 8.310 nan 0.000 0.517 220 G N 0.457 109.273 108.800 0.026 0.000 2.920 220 G HA2 0.237 4.197 3.960 0.000 0.000 0.208 220 G HA3 0.237 4.197 3.960 0.000 0.000 0.208 220 G C 0.181 175.102 174.900 0.036 0.000 1.159 220 G CA 0.157 45.264 45.100 0.011 0.000 0.784 220 G HN 0.493 nan 8.290 nan 0.000 0.535 221 T N 0.223 114.823 114.554 0.077 0.000 2.797 221 T HA 0.368 4.719 4.350 0.000 0.000 0.279 221 T C 1.332 176.111 174.700 0.132 0.000 0.991 221 T CA -0.383 61.787 62.100 0.117 0.000 0.979 221 T CB 1.933 70.896 68.868 0.158 0.000 0.943 221 T HN -0.028 nan 8.240 nan 0.000 0.444 222 T N 3.299 117.931 114.554 0.129 0.000 2.701 222 T HA 0.040 4.391 4.350 0.000 0.000 0.263 222 T C 1.255 176.007 174.700 0.087 0.000 1.040 222 T CA 1.136 63.297 62.100 0.101 0.000 1.147 222 T CB -0.277 68.632 68.868 0.067 0.000 0.865 222 T HN 0.709 nan 8.240 nan 0.000 0.426 223 I N -1.328 119.287 120.570 0.076 0.000 3.861 223 I HA 0.579 4.749 4.170 0.000 0.000 0.262 223 I C -0.563 175.519 176.117 -0.058 0.000 1.269 223 I CA -1.120 60.158 61.300 -0.037 0.000 1.140 223 I CB 1.382 39.281 38.000 -0.168 0.000 1.424 223 I HN -0.254 nan 8.210 nan 0.000 0.527 224 T N 0.277 114.713 114.554 -0.196 0.000 2.855 224 T HA 0.630 4.980 4.350 0.000 0.000 0.281 224 T C -1.451 173.065 174.700 -0.306 0.000 1.007 224 T CA -0.137 61.894 62.100 -0.116 0.000 1.009 224 T CB 1.039 69.936 68.868 0.049 0.000 0.983 224 T HN 0.399 nan 8.240 nan 0.000 0.455 225 Y N 0.873 121.118 120.300 -0.092 0.000 2.492 225 Y HA 0.719 5.269 4.550 0.000 0.000 0.346 225 Y C -0.784 174.949 175.900 -0.279 0.000 0.997 225 Y CA -1.233 56.846 58.100 -0.035 0.000 1.025 225 Y CB 1.540 40.004 38.460 0.007 0.000 1.263 225 Y HN 0.558 nan 8.280 nan 0.000 0.454 226 F N -0.555 119.570 119.950 0.291 0.000 2.629 226 F HA 0.535 5.062 4.527 0.000 0.000 0.316 226 F C 0.173 176.029 175.800 0.094 0.000 1.081 226 F CA -1.152 56.949 58.000 0.167 0.000 0.954 226 F CB 1.844 40.918 39.000 0.123 0.000 1.337 226 F HN 0.316 nan 8.300 nan 0.000 0.474 227 S N 0.840 116.696 115.700 0.261 0.000 2.566 227 S HA -0.072 4.398 4.470 0.000 0.000 0.280 227 S C 1.178 175.811 174.600 0.055 0.000 1.343 227 S CA -0.211 58.057 58.200 0.113 0.000 1.036 227 S CB 0.852 64.098 63.200 0.076 0.000 0.866 227 S HN 0.791 nan 8.310 nan 0.000 0.526 228 Q N 2.206 122.002 119.800 -0.006 0.000 2.077 228 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 228 Q C 2.191 178.142 176.000 -0.082 0.000 0.989 228 Q CA 2.126 57.892 55.803 -0.062 0.000 0.853 228 Q CB -0.374 28.285 28.738 -0.130 0.000 0.907 228 Q HN 0.906 nan 8.270 nan 0.000 0.418 229 S N -0.814 114.837 115.700 -0.080 0.000 2.387 229 S HA -0.174 4.296 4.470 0.000 0.000 0.230 229 S C 1.904 176.398 174.600 -0.176 0.000 1.035 229 S CA 1.736 59.875 58.200 -0.101 0.000 1.014 229 S CB -0.785 62.371 63.200 -0.072 0.000 0.836 229 S HN 0.434 nan 8.310 nan 0.000 0.466 230 T N 2.355 116.775 114.554 -0.224 0.000 2.809 230 T HA 0.286 4.636 4.350 0.000 0.000 0.260 230 T C 2.291 176.467 174.700 -0.874 0.000 1.039 230 T CA 1.030 62.845 62.100 -0.475 0.000 1.141 230 T CB -0.774 67.839 68.868 -0.425 0.000 0.869 230 T HN 0.601 nan 8.240 nan 0.000 0.437 231 A N 2.003 124.508 122.820 -0.526 0.000 1.940 231 A HA -0.167 4.153 4.320 0.000 0.000 0.219 231 A C 2.050 179.420 177.584 -0.357 0.000 1.176 231 A CA 1.695 53.488 52.037 -0.406 0.000 0.631 231 A CB -0.641 18.446 19.000 0.146 0.000 0.814 231 A HN 0.312 nan 8.150 nan 0.000 0.446 232 D N -0.264 120.011 120.400 -0.207 0.000 2.178 232 D HA -0.095 4.545 4.640 0.000 0.000 0.201 232 D C 1.928 178.102 176.300 -0.209 0.000 0.980 232 D CA 1.120 55.042 54.000 -0.129 0.000 0.842 232 D CB -0.178 40.589 40.800 -0.055 0.000 0.948 232 D HN 0.507 nan 8.370 nan 0.000 0.472 233 K N -0.195 120.034 120.400 -0.286 0.000 2.057 233 K HA -0.078 4.242 4.320 0.000 0.000 0.207 233 K C 2.280 178.808 176.600 -0.119 0.000 1.049 233 K CA 0.745 56.916 56.287 -0.193 0.000 0.931 233 K CB -0.249 32.139 32.500 -0.186 0.000 0.714 233 K HN 0.262 nan 8.250 nan 0.000 0.440 234 F N 1.140 120.908 119.950 -0.303 0.000 2.102 234 F HA -0.218 4.309 4.527 0.001 0.000 0.298 234 F C 2.708 178.146 175.800 -0.604 0.000 1.105 234 F CA 0.297 57.965 58.000 -0.552 0.000 1.239 234 F CB -0.400 38.338 39.000 -0.437 0.000 0.991 234 F HN 0.076 nan 8.300 nan 0.000 0.474 235 A N 0.749 123.343 122.820 -0.376 0.000 1.948 235 A HA -0.230 4.090 4.320 0.000 0.000 0.220 235 A C 2.122 179.515 177.584 -0.318 0.000 1.177 235 A CA 1.709 53.440 52.037 -0.509 0.000 0.636 235 A CB -0.784 17.844 19.000 -0.619 0.000 0.815 235 A HN 0.328 nan 8.150 nan 0.000 0.449 236 R N -0.594 119.777 120.500 -0.215 0.000 2.081 236 R HA -0.071 4.269 4.340 0.000 0.000 0.235 236 R C 1.988 178.193 176.300 -0.158 0.000 1.131 236 R CA 1.688 57.702 56.100 -0.143 0.000 0.960 236 R CB -0.491 29.750 30.300 -0.098 0.000 0.856 236 R HN 0.612 nan 8.270 nan 0.000 0.436 237 I N 0.500 120.952 120.570 -0.196 0.000 2.226 237 I HA -0.204 3.966 4.170 0.000 0.000 0.245 237 I C 2.067 178.054 176.117 -0.218 0.000 1.100 237 I CA 1.131 62.323 61.300 -0.181 0.000 1.374 237 I CB -0.202 37.684 38.000 -0.189 0.000 1.057 237 I HN 0.078 nan 8.210 nan 0.000 0.413 238 V N -1.311 118.394 119.914 -0.348 0.000 3.623 238 V HA 0.410 4.531 4.120 0.000 0.000 0.271 238 V C 1.400 177.332 176.094 -0.270 0.000 1.248 238 V CA 0.343 62.429 62.300 -0.356 0.000 1.156 238 V CB -0.732 30.712 31.823 -0.632 0.000 0.870 238 V HN 0.577 nan 8.190 nan 0.000 0.453 239 G N 0.075 108.745 108.800 -0.217 0.000 2.176 239 G HA2 -0.098 3.863 3.960 0.000 0.000 0.252 239 G HA3 -0.098 3.863 3.960 0.000 0.000 0.252 239 G C 0.313 175.139 174.900 -0.124 0.000 1.024 239 G CA 0.400 45.416 45.100 -0.140 0.000 0.755 239 G HN 1.578 nan 8.290 nan 0.000 0.507 240 A N -0.719 121.999 122.820 -0.170 0.000 2.304 240 A HA 0.856 5.176 4.320 0.000 0.000 0.271 240 A C 0.536 178.176 177.584 0.094 0.000 1.091 240 A CA 0.765 52.762 52.037 -0.067 0.000 0.812 240 A CB 0.938 19.856 19.000 -0.137 0.000 1.056 240 A HN 0.773 nan 8.150 nan 0.000 0.489 241 T N 1.506 116.174 114.554 0.189 0.000 2.876 241 T HA 0.350 4.700 4.350 0.000 0.000 0.289 241 T C -0.597 174.309 174.700 0.343 0.000 1.014 241 T CA -0.272 61.978 62.100 0.249 0.000 0.986 241 T CB 0.909 69.847 68.868 0.118 0.000 1.021 241 T HN 0.658 nan 8.240 nan 0.000 0.458 242 W N 3.967 125.346 121.300 0.132 0.000 2.303 242 W HA 0.164 4.824 4.660 -0.000 0.000 0.318 242 W C -0.608 175.890 176.519 -0.035 0.000 1.362 242 W CA 0.092 57.379 57.345 -0.096 0.000 1.234 242 W CB 0.506 29.849 29.460 -0.195 0.000 1.248 242 W HN 0.534 nan 8.180 nan 0.000 0.546 243 D N 4.317 124.251 120.400 -0.776 0.000 2.499 243 D HA 0.021 4.661 4.640 0.000 0.000 0.225 243 D C 1.487 177.245 176.300 -0.903 0.000 1.124 243 D CA 0.091 53.752 54.000 -0.566 0.000 0.938 243 D CB 0.855 41.477 40.800 -0.296 0.000 1.014 243 D HN 0.429 nan 8.370 nan 0.000 0.517 244 S N 3.942 119.304 115.700 -0.563 0.000 2.365 244 S HA -0.293 4.177 4.470 0.000 0.000 0.225 244 S C 1.933 176.444 174.600 -0.149 0.000 1.039 244 S CA 0.799 58.885 58.200 -0.191 0.000 1.033 244 S CB -0.097 63.182 63.200 0.132 0.000 0.887 244 S HN 0.375 nan 8.310 nan 0.000 0.447 245 R N 1.956 122.379 120.500 -0.128 0.000 2.105 245 R HA 0.098 4.439 4.340 0.000 0.000 0.239 245 R C 1.723 177.944 176.300 -0.132 0.000 1.135 245 R CA 1.808 57.855 56.100 -0.089 0.000 0.967 245 R CB -0.912 29.351 30.300 -0.062 0.000 0.861 245 R HN 0.578 nan 8.270 nan 0.000 0.442 246 N N -0.201 118.368 118.700 -0.218 0.000 2.280 246 N HA 0.017 4.757 4.740 0.000 0.000 0.192 246 N C -0.767 174.552 175.510 -0.319 0.000 1.109 246 N CA 0.141 53.046 53.050 -0.243 0.000 0.855 246 N CB 0.497 38.837 38.487 -0.245 0.000 0.974 246 N HN 0.073 nan 8.380 nan 0.000 0.482 247 E N 0.009 119.947 120.200 -0.437 0.000 2.320 247 E HA -0.183 4.167 4.350 0.000 0.000 0.234 247 E C -1.172 175.037 176.600 -0.652 0.000 1.183 247 E CA 0.809 56.934 56.400 -0.458 0.000 0.713 247 E CB -1.368 28.317 29.700 -0.025 0.000 1.226 247 E HN 0.585 nan 8.360 nan 0.000 0.382 248 I N -4.689 115.202 120.570 -1.132 0.000 3.021 248 I HA 0.413 4.583 4.170 0.000 0.000 0.305 248 I C -0.625 175.222 176.117 -0.451 0.000 1.434 248 I CA -1.436 59.536 61.300 -0.546 0.000 0.969 248 I CB 1.293 39.200 38.000 -0.154 0.000 1.328 248 I HN -0.166 nan 8.210 nan 0.000 0.486 249 Y N 1.763 122.176 120.300 0.189 0.000 2.316 249 Y HA 0.466 5.016 4.550 0.000 0.000 0.331 249 Y C 0.545 176.575 175.900 0.217 0.000 1.083 249 Y CA -0.123 58.138 58.100 0.269 0.000 1.206 249 Y CB 0.994 39.690 38.460 0.393 0.000 1.195 249 Y HN 0.404 nan 8.280 nan 0.000 0.497 250 R N 4.206 124.835 120.500 0.215 0.000 2.312 250 R HA 0.478 4.818 4.340 0.000 0.000 0.311 250 R C -1.283 174.984 176.300 -0.054 0.000 1.004 250 R CA -0.463 55.598 56.100 -0.064 0.000 0.902 250 R CB 0.509 30.733 30.300 -0.128 0.000 1.073 250 R HN 0.755 nan 8.270 nan 0.000 0.457 251 L N 6.385 127.526 121.223 -0.136 0.000 2.379 251 L HA 0.371 4.711 4.340 0.000 0.000 0.269 251 L C -1.069 175.732 176.870 -0.116 0.000 1.084 251 L CA -1.952 52.827 54.840 -0.103 0.000 0.802 251 L CB 1.652 43.671 42.059 -0.066 0.000 1.175 251 L HN 0.625 nan 8.230 nan 0.000 0.448 252 P HA -0.046 nan 4.420 nan 0.000 0.225 252 P C 0.039 177.299 177.300 -0.066 0.000 1.156 252 P CA 0.671 63.726 63.100 -0.074 0.000 0.787 252 P CB 0.416 32.078 31.700 -0.064 0.000 0.802 253 S N -2.215 113.448 115.700 -0.062 0.000 2.688 253 S HA 0.299 4.770 4.470 0.000 0.000 0.275 253 S C 0.089 174.670 174.600 -0.032 0.000 1.175 253 S CA -0.622 57.552 58.200 -0.044 0.000 0.818 253 S CB 0.916 64.098 63.200 -0.030 0.000 1.157 253 S HN -0.010 nan 8.310 nan 0.000 0.482 254 c N 1.275 119.867 118.600 -0.013 0.000 2.614 254 c HA 0.468 5.038 4.570 0.000 0.000 0.299 254 c C -0.496 173.608 174.090 0.024 0.000 1.293 254 c CA -0.342 55.992 56.329 0.009 0.000 1.713 254 c CB -2.073 40.444 42.510 0.012 0.000 1.890 254 c HN 0.627 nan 8.230 nan 0.000 0.602 255 D N 0.598 121.007 120.400 0.016 0.000 2.646 255 D HA 0.619 5.259 4.640 0.000 0.000 0.245 255 D C -0.697 175.617 176.300 0.024 0.000 1.099 255 D CA -0.046 53.969 54.000 0.024 0.000 0.849 255 D CB 1.951 42.761 40.800 0.015 0.000 1.448 255 D HN 0.113 nan 8.370 nan 0.000 0.489 256 L N 1.332 122.581 121.223 0.042 0.000 2.470 256 L HA 0.300 4.640 4.340 0.000 0.000 0.268 256 L C -0.025 176.877 176.870 0.054 0.000 0.964 256 L CA -0.722 54.146 54.840 0.046 0.000 0.839 256 L CB 2.124 44.231 42.059 0.080 0.000 1.276 256 L HN 0.392 nan 8.230 nan 0.000 0.403 257 S N 1.496 117.220 115.700 0.041 0.000 2.654 257 S HA 0.941 5.411 4.470 0.000 0.000 0.283 257 S C 0.243 174.874 174.600 0.053 0.000 1.180 257 S CA 0.175 58.401 58.200 0.042 0.000 1.021 257 S CB 1.988 65.205 63.200 0.027 0.000 1.018 257 S HN 1.214 nan 8.310 nan 0.000 0.532 258 G N 1.393 110.223 108.800 0.050 0.000 2.685 258 G HA2 0.032 3.993 3.960 0.000 0.000 0.387 258 G HA3 0.032 3.993 3.960 0.000 0.000 0.387 258 G C -1.585 173.355 174.900 0.066 0.000 1.324 258 G CA -0.272 44.858 45.100 0.051 0.000 0.878 258 G HN 0.864 nan 8.290 nan 0.000 0.527 259 D N -0.231 120.199 120.400 0.051 0.000 2.423 259 D HA 0.691 5.331 4.640 0.000 0.000 0.235 259 D C 0.253 176.554 176.300 0.003 0.000 1.011 259 D CA 0.364 54.395 54.000 0.051 0.000 0.963 259 D CB 1.838 42.661 40.800 0.038 0.000 1.349 259 D HN 1.162 nan 8.370 nan 0.000 0.508 260 A N 0.689 123.501 122.820 -0.013 0.000 2.287 260 A HA 0.543 4.863 4.320 0.000 0.000 0.317 260 A C -0.638 176.848 177.584 -0.164 0.000 1.220 260 A CA -0.608 51.264 52.037 -0.275 0.000 0.835 260 A CB 0.736 19.602 19.000 -0.223 0.000 1.180 260 A HN 0.269 nan 8.150 nan 0.000 0.500 261 V N 3.544 123.271 119.914 -0.312 0.000 2.334 261 V HA 0.306 4.427 4.120 0.000 0.000 0.281 261 V C -0.759 175.198 176.094 -0.228 0.000 1.016 261 V CA -0.191 62.047 62.300 -0.103 0.000 0.832 261 V CB 0.473 32.247 31.823 -0.083 0.000 0.999 261 V HN 0.729 nan 8.190 nan 0.000 0.439 262 F N 3.989 123.878 119.950 -0.102 0.000 2.424 262 F HA 0.382 4.909 4.527 0.001 0.000 0.356 262 F C 0.990 176.653 175.800 -0.230 0.000 1.110 262 F CA -0.212 57.657 58.000 -0.218 0.000 1.161 262 F CB 0.711 39.675 39.000 -0.061 0.000 1.115 262 F HN 0.448 nan 8.300 nan 0.000 0.507 263 N N 5.504 124.051 118.700 -0.255 0.000 2.485 263 N HA 0.263 5.003 4.740 0.000 0.000 0.243 263 N C -0.666 174.690 175.510 -0.257 0.000 0.987 263 N CA -0.185 52.777 53.050 -0.147 0.000 0.940 263 N CB 0.991 39.408 38.487 -0.117 0.000 1.122 263 N HN 0.326 nan 8.380 nan 0.000 0.509 264 F N 0.127 120.107 119.950 0.050 0.000 2.272 264 F HA 0.291 4.819 4.527 0.002 0.000 0.316 264 F C 1.317 177.155 175.800 0.064 0.000 1.068 264 F CA -0.597 57.429 58.000 0.043 0.000 1.114 264 F CB 0.487 39.519 39.000 0.052 0.000 1.611 264 F HN 0.196 nan 8.300 nan 0.000 0.519 265 D N -0.540 120.051 120.400 0.320 0.000 2.377 265 D HA 0.154 4.794 4.640 0.000 0.000 0.245 265 D C -0.278 176.113 176.300 0.152 0.000 1.196 265 D CA 0.097 54.224 54.000 0.213 0.000 0.962 265 D CB 0.383 41.305 40.800 0.205 0.000 1.127 265 D HN 0.437 nan 8.370 nan 0.000 0.471 266 Q N -0.417 119.445 119.800 0.103 0.000 2.481 266 Q HA -0.223 4.118 4.340 0.000 0.000 0.272 266 Q C 0.809 176.851 176.000 0.069 0.000 1.157 266 Q CA 0.540 56.385 55.803 0.071 0.000 0.935 266 Q CB -1.969 26.801 28.738 0.054 0.000 1.338 266 Q HN 0.934 nan 8.270 nan 0.000 0.494 267 G N -1.445 107.403 108.800 0.080 0.000 2.175 267 G HA2 -0.347 3.614 3.960 0.000 0.000 0.265 267 G HA3 -0.347 3.614 3.960 0.000 0.000 0.265 267 G C 0.290 175.245 174.900 0.092 0.000 0.979 267 G CA 0.224 45.368 45.100 0.073 0.000 0.663 267 G HN 0.411 nan 8.290 nan 0.000 0.533 268 V N 0.524 120.514 119.914 0.128 0.000 2.555 268 V HA 0.474 4.594 4.120 0.000 0.000 0.286 268 V C 0.576 176.827 176.094 0.261 0.000 1.044 268 V CA 0.443 62.833 62.300 0.149 0.000 1.026 268 V CB 1.285 33.172 31.823 0.107 0.000 0.981 268 V HN 0.383 nan 8.190 nan 0.000 0.480 269 K N 5.407 125.937 120.400 0.217 0.000 2.468 269 K HA 0.658 4.978 4.320 0.000 0.000 0.252 269 K C -1.527 175.222 176.600 0.248 0.000 0.932 269 K CA -0.773 55.668 56.287 0.257 0.000 0.794 269 K CB 2.514 35.098 32.500 0.140 0.000 1.241 269 K HN 0.338 nan 8.250 nan 0.000 0.428 270 I N 2.304 123.090 120.570 0.361 0.000 2.466 270 I HA 0.249 4.419 4.170 0.000 0.000 0.289 270 I C -0.333 175.948 176.117 0.273 0.000 1.026 270 I CA -0.511 60.947 61.300 0.263 0.000 1.078 270 I CB 1.876 40.059 38.000 0.306 0.000 1.249 270 I HN 0.578 nan 8.210 nan 0.000 0.429 271 T N 5.714 120.350 114.554 0.137 0.000 2.795 271 T HA 0.597 4.947 4.350 0.000 0.000 0.282 271 T C -0.070 174.692 174.700 0.103 0.000 0.980 271 T CA -0.433 61.746 62.100 0.131 0.000 1.012 271 T CB 1.745 70.654 68.868 0.069 0.000 0.936 271 T HN 0.250 nan 8.240 nan 0.000 0.457 272 V N 6.682 126.698 119.914 0.170 0.000 2.483 272 V HA 0.385 4.506 4.120 0.000 0.000 0.297 272 V C -2.216 173.962 176.094 0.141 0.000 1.027 272 V CA -2.273 60.113 62.300 0.145 0.000 0.855 272 V CB 1.801 33.761 31.823 0.228 0.000 0.995 272 V HN 0.712 nan 8.190 nan 0.000 0.424 273 P HA 0.147 nan 4.420 nan 0.000 0.268 273 P C 1.006 178.386 177.300 0.133 0.000 1.204 273 P CA 0.036 63.198 63.100 0.104 0.000 0.768 273 P CB 1.231 32.983 31.700 0.087 0.000 0.842 274 L N 2.505 123.816 121.223 0.147 0.000 2.187 274 L HA -0.217 4.123 4.340 0.000 0.000 0.213 274 L C 2.579 179.555 176.870 0.176 0.000 1.100 274 L CA 2.079 57.038 54.840 0.199 0.000 0.765 274 L CB -0.913 41.270 42.059 0.207 0.000 0.904 274 L HN 0.462 nan 8.230 nan 0.000 0.437 275 S N -0.778 114.998 115.700 0.127 0.000 2.442 275 S HA -0.202 4.268 4.470 0.000 0.000 0.236 275 S C 1.528 176.190 174.600 0.104 0.000 1.007 275 S CA 1.028 59.291 58.200 0.106 0.000 0.965 275 S CB -0.315 62.933 63.200 0.079 0.000 0.773 275 S HN 0.534 nan 8.310 nan 0.000 0.504 276 E N 0.492 120.755 120.200 0.106 0.000 2.489 276 E HA 0.219 4.569 4.350 0.000 0.000 0.193 276 E C 0.591 177.246 176.600 0.092 0.000 1.057 276 E CA 0.133 56.586 56.400 0.088 0.000 0.866 276 E CB -0.039 29.709 29.700 0.080 0.000 0.916 276 E HN 0.553 nan 8.360 nan 0.000 0.500 277 L N 1.334 122.629 121.223 0.120 0.000 2.928 277 L HA 0.344 4.684 4.340 0.000 0.000 0.246 277 L C -0.036 176.908 176.870 0.122 0.000 1.239 277 L CA -0.089 54.796 54.840 0.075 0.000 1.035 277 L CB 0.340 42.438 42.059 0.065 0.000 1.360 277 L HN 0.002 nan 8.230 nan 0.000 0.529 278 I N 0.767 121.424 120.570 0.144 0.000 2.433 278 I HA 0.333 4.503 4.170 0.000 0.000 0.292 278 I C -0.543 175.656 176.117 0.136 0.000 1.001 278 I CA -0.515 60.890 61.300 0.175 0.000 1.119 278 I CB 2.300 40.392 38.000 0.153 0.000 1.289 278 I HN -0.025 nan 8.210 nan 0.000 0.438 279 L N 5.822 127.149 121.223 0.173 0.000 2.296 279 L HA 0.496 4.837 4.340 0.000 0.000 0.286 279 L C -0.383 176.607 176.870 0.200 0.000 1.023 279 L CA -0.755 54.179 54.840 0.156 0.000 0.812 279 L CB 1.611 43.761 42.059 0.152 0.000 1.223 279 L HN 0.415 nan 8.230 nan 0.000 0.421 280 K N 1.919 122.401 120.400 0.138 0.000 2.244 280 K HA 0.274 4.594 4.320 0.000 0.000 0.260 280 K C -1.002 175.673 176.600 0.125 0.000 0.951 280 K CA -0.494 55.872 56.287 0.132 0.000 0.826 280 K CB 1.466 34.013 32.500 0.079 0.000 1.108 280 K HN 0.394 nan 8.250 nan 0.000 0.433 281 D N 2.533 123.029 120.400 0.160 0.000 2.339 281 D HA 0.082 4.722 4.640 0.000 0.000 0.241 281 D C 0.814 177.157 176.300 0.071 0.000 1.183 281 D CA 0.319 54.393 54.000 0.124 0.000 0.859 281 D CB 0.915 41.833 40.800 0.196 0.000 1.067 281 D HN 0.605 nan 8.370 nan 0.000 0.484 282 S N 3.446 119.172 115.700 0.044 0.000 2.414 282 S HA -0.338 4.132 4.470 0.000 0.000 0.238 282 S C 1.304 175.921 174.600 0.029 0.000 1.055 282 S CA 1.434 59.653 58.200 0.030 0.000 1.174 282 S CB -0.488 62.723 63.200 0.019 0.000 1.087 282 S HN 0.601 nan 8.310 nan 0.000 0.428 283 D N 1.721 122.137 120.400 0.028 0.000 2.225 283 D HA -0.069 4.571 4.640 0.000 0.000 0.229 283 D C 1.429 177.745 176.300 0.026 0.000 1.096 283 D CA 1.552 55.566 54.000 0.024 0.000 0.964 283 D CB -0.985 39.829 40.800 0.024 0.000 1.336 283 D HN 0.528 nan 8.370 nan 0.000 0.511 284 S N -0.823 114.897 115.700 0.033 0.000 2.608 284 S HA 0.029 4.499 4.470 0.000 0.000 0.261 284 S C 0.628 175.244 174.600 0.027 0.000 1.314 284 S CA -0.312 57.905 58.200 0.027 0.000 0.992 284 S CB 1.142 64.359 63.200 0.029 0.000 0.935 284 S HN 0.101 nan 8.310 nan 0.000 0.564 285 S N 1.698 117.405 115.700 0.012 0.000 2.699 285 S HA 0.352 4.822 4.470 0.000 0.000 0.251 285 S C -0.140 174.451 174.600 -0.015 0.000 1.179 285 S CA -0.431 57.772 58.200 0.005 0.000 1.200 285 S CB -0.981 62.218 63.200 -0.001 0.000 0.848 285 S HN 0.514 nan 8.310 nan 0.000 0.472 286 I N 1.364 121.927 120.570 -0.012 0.000 2.315 286 I HA 0.311 4.481 4.170 0.000 0.000 0.291 286 I C -0.090 175.957 176.117 -0.117 0.000 1.006 286 I CA -0.535 60.705 61.300 -0.100 0.000 1.265 286 I CB 1.147 39.087 38.000 -0.101 0.000 1.387 286 I HN 0.206 nan 8.210 nan 0.000 0.475 287 c N 5.835 124.308 118.600 -0.212 0.000 2.435 287 c HA 0.625 5.195 4.570 0.000 0.000 0.333 287 c C -0.323 173.590 174.090 -0.295 0.000 1.202 287 c CA -0.530 55.738 56.329 -0.102 0.000 1.830 287 c CB 0.948 43.457 42.510 -0.002 0.000 2.326 287 c HN 0.525 nan 8.230 nan 0.000 0.507 288 Y N 0.201 120.555 120.300 0.090 0.000 2.598 288 Y HA 0.589 5.139 4.550 0.000 0.000 0.340 288 Y C -0.070 175.974 175.900 0.241 0.000 1.038 288 Y CA -0.999 57.183 58.100 0.137 0.000 1.100 288 Y CB 0.657 39.168 38.460 0.084 0.000 1.281 288 Y HN 0.564 nan 8.280 nan 0.000 0.488 289 F N 0.808 120.910 119.950 0.254 0.000 2.399 289 F HA 0.454 4.982 4.527 0.001 0.000 0.342 289 F C 1.227 177.144 175.800 0.195 0.000 1.106 289 F CA -1.115 57.000 58.000 0.192 0.000 1.196 289 F CB 1.360 40.464 39.000 0.173 0.000 1.163 289 F HN 0.659 nan 8.300 nan 0.000 0.547 290 G N 5.469 114.103 108.800 -0.275 0.000 2.920 290 G HA2 0.118 4.078 3.960 0.000 0.000 0.208 290 G HA3 0.118 4.078 3.960 0.000 0.000 0.208 290 G C 0.269 174.966 174.900 -0.338 0.000 1.159 290 G CA 0.041 44.991 45.100 -0.251 0.000 0.784 290 G HN 0.458 nan 8.290 nan 0.000 0.535 291 I N 0.584 120.856 120.570 -0.498 0.000 2.389 291 I HA 0.385 4.555 4.170 0.000 0.000 0.288 291 I C -0.107 176.136 176.117 0.210 0.000 0.999 291 I CA -0.396 60.828 61.300 -0.127 0.000 1.129 291 I CB 2.032 40.051 38.000 0.032 0.000 1.288 291 I HN -0.009 nan 8.210 nan 0.000 0.444 292 S N 5.375 121.146 115.700 0.119 0.000 2.837 292 S HA 0.611 5.081 4.470 0.000 0.000 0.314 292 S C -0.378 174.522 174.600 0.501 0.000 1.098 292 S CA -0.760 57.688 58.200 0.413 0.000 0.903 292 S CB 1.384 64.728 63.200 0.240 0.000 1.310 292 S HN 0.538 nan 8.310 nan 0.000 0.581 293 R N 1.920 122.726 120.500 0.510 0.000 2.265 293 R HA 0.558 4.898 4.340 0.000 0.000 0.319 293 R C -0.808 175.684 176.300 0.320 0.000 1.006 293 R CA -0.484 55.797 56.100 0.302 0.000 0.880 293 R CB 0.730 30.974 30.300 -0.093 0.000 1.077 293 R HN 0.515 nan 8.270 nan 0.000 0.454 294 N N 1.866 120.703 118.700 0.228 0.000 3.270 294 N HA -0.040 4.700 4.740 0.000 0.000 0.227 294 N C -0.830 174.723 175.510 0.071 0.000 1.071 294 N CA -0.233 52.864 53.050 0.079 0.000 1.073 294 N CB 1.337 39.757 38.487 -0.111 0.000 1.633 294 N HN 0.584 nan 8.380 nan 0.000 0.664 295 D N 1.874 122.297 120.400 0.038 0.000 2.392 295 D HA -0.039 4.602 4.640 0.000 0.000 0.228 295 D C 1.407 177.728 176.300 0.035 0.000 1.003 295 D CA 0.500 54.528 54.000 0.047 0.000 0.917 295 D CB 0.395 41.214 40.800 0.032 0.000 0.890 295 D HN 0.586 nan 8.370 nan 0.000 0.532 296 A N 1.127 123.950 122.820 0.005 0.000 2.172 296 A HA -0.137 4.183 4.320 0.000 0.000 0.216 296 A C 0.546 178.130 177.584 0.000 0.000 1.154 296 A CA 0.160 52.196 52.037 -0.001 0.000 0.701 296 A CB -0.129 18.851 19.000 -0.033 0.000 0.789 296 A HN 0.138 nan 8.150 nan 0.000 0.465 297 N N -0.641 118.049 118.700 -0.017 0.000 2.586 297 N HA -0.143 4.598 4.740 0.000 0.000 0.282 297 N C -0.906 174.508 175.510 -0.160 0.000 1.171 297 N CA 1.157 54.136 53.050 -0.120 0.000 0.733 297 N CB -1.096 37.402 38.487 0.018 0.000 0.910 297 N HN 0.597 nan 8.380 nan 0.000 0.548 298 I N 1.478 121.938 120.570 -0.183 0.000 2.433 298 I HA 0.328 4.498 4.170 0.000 0.000 0.292 298 I C 0.477 176.522 176.117 -0.120 0.000 1.001 298 I CA -0.688 60.569 61.300 -0.071 0.000 1.119 298 I CB 1.576 39.623 38.000 0.078 0.000 1.289 298 I HN 0.039 nan 8.210 nan 0.000 0.438 299 L N 5.960 127.133 121.223 -0.083 0.000 2.264 299 L HA 0.503 4.843 4.340 0.000 0.000 0.287 299 L C 0.743 177.656 176.870 0.072 0.000 1.039 299 L CA -0.255 54.534 54.840 -0.086 0.000 0.829 299 L CB 1.023 42.896 42.059 -0.311 0.000 1.211 299 L HN 0.752 nan 8.230 nan 0.000 0.427 300 G N 1.215 110.082 108.800 0.111 0.000 2.543 300 G HA2 0.109 4.069 3.960 0.000 0.000 0.267 300 G HA3 0.109 4.069 3.960 0.000 0.000 0.267 300 G C 0.374 175.356 174.900 0.138 0.000 1.406 300 G CA -0.267 44.913 45.100 0.133 0.000 1.048 300 G HN 0.552 nan 8.290 nan 0.000 0.548 301 D N -0.115 120.351 120.400 0.110 0.000 2.158 301 D HA -0.183 4.457 4.640 0.000 0.000 0.197 301 D C 2.266 178.602 176.300 0.061 0.000 0.995 301 D CA 1.609 55.661 54.000 0.087 0.000 0.846 301 D CB -0.273 40.627 40.800 0.167 0.000 0.941 301 D HN 0.685 nan 8.370 nan 0.000 0.456 302 N N -0.743 118.003 118.700 0.076 0.000 2.453 302 N HA -0.151 4.589 4.740 0.000 0.000 0.183 302 N C 1.730 177.267 175.510 0.045 0.000 1.041 302 N CA 0.318 53.401 53.050 0.057 0.000 0.900 302 N CB -0.239 38.280 38.487 0.053 0.000 0.961 302 N HN 0.189 nan 8.380 nan 0.000 0.443 303 F N 1.602 121.503 119.950 -0.082 0.000 2.315 303 F HA 0.301 4.829 4.527 0.001 0.000 0.284 303 F C 1.859 177.558 175.800 -0.167 0.000 1.049 303 F CA 0.069 57.949 58.000 -0.200 0.000 1.323 303 F CB -0.210 38.601 39.000 -0.315 0.000 1.113 303 F HN -0.151 nan 8.300 nan 0.000 0.544 304 L N 0.639 121.750 121.223 -0.187 0.000 2.189 304 L HA -0.211 4.129 4.340 0.000 0.000 0.214 304 L C 2.450 179.122 176.870 -0.330 0.000 1.097 304 L CA 1.260 55.937 54.840 -0.272 0.000 0.764 304 L CB -0.767 41.259 42.059 -0.055 0.000 0.900 304 L HN 0.137 nan 8.230 nan 0.000 0.436 305 R N -0.333 120.020 120.500 -0.245 0.000 2.193 305 R HA -0.069 4.271 4.340 0.000 0.000 0.229 305 R C 1.808 178.043 176.300 -0.108 0.000 1.110 305 R CA 0.644 56.647 56.100 -0.163 0.000 0.988 305 R CB -0.031 30.227 30.300 -0.070 0.000 0.871 305 R HN 0.260 nan 8.270 nan 0.000 0.458 306 R N -0.513 119.824 120.500 -0.271 0.000 2.334 306 R HA 0.261 4.601 4.340 0.000 0.000 0.216 306 R C -0.220 175.882 176.300 -0.330 0.000 0.905 306 R CA 0.093 56.038 56.100 -0.258 0.000 1.064 306 R CB 1.068 31.216 30.300 -0.254 0.000 1.046 306 R HN 0.019 nan 8.270 nan 0.000 0.508 307 A N 0.189 122.776 122.820 -0.388 0.000 2.374 307 A HA 0.475 4.795 4.320 0.000 0.000 0.317 307 A C -1.645 175.855 177.584 -0.140 0.000 1.094 307 A CA -0.596 51.265 52.037 -0.293 0.000 0.765 307 A CB 1.153 19.890 19.000 -0.439 0.000 1.268 307 A HN 0.207 nan 8.150 nan 0.000 0.438 308 Y N 2.118 122.333 120.300 -0.141 0.000 2.341 308 Y HA 0.652 5.202 4.550 0.000 0.000 0.340 308 Y C -0.593 175.199 175.900 -0.181 0.000 0.997 308 Y CA -0.467 57.592 58.100 -0.069 0.000 1.149 308 Y CB 0.693 39.149 38.460 -0.006 0.000 1.171 308 Y HN 0.511 nan 8.280 nan 0.000 0.494 309 I N 6.578 126.804 120.570 -0.573 0.000 2.465 309 I HA 0.404 4.574 4.170 0.000 0.000 0.291 309 I C -1.180 174.637 176.117 -0.500 0.000 1.014 309 I CA -1.154 59.846 61.300 -0.501 0.000 1.093 309 I CB 1.944 39.629 38.000 -0.524 0.000 1.267 309 I HN 0.230 nan 8.210 nan 0.000 0.431 310 V N 6.395 126.057 119.914 -0.420 0.000 2.326 310 V HA 0.303 4.423 4.120 0.000 0.000 0.281 310 V C -0.906 174.962 176.094 -0.376 0.000 1.015 310 V CA -0.610 61.518 62.300 -0.287 0.000 0.823 310 V CB 0.771 32.501 31.823 -0.155 0.000 1.009 310 V HN 0.426 nan 8.190 nan 0.000 0.436 311 Y N 2.611 122.653 120.300 -0.430 0.000 2.383 311 Y HA 0.393 4.942 4.550 -0.001 0.000 0.344 311 Y C 0.498 176.091 175.900 -0.511 0.000 0.986 311 Y CA -0.360 57.418 58.100 -0.537 0.000 1.175 311 Y CB 0.918 38.839 38.460 -0.897 0.000 1.152 311 Y HN 0.541 nan 8.280 nan 0.000 0.511 312 D N 4.224 124.525 120.400 -0.165 0.000 2.477 312 D HA 0.168 4.808 4.640 0.000 0.000 0.239 312 D C 0.130 176.421 176.300 -0.015 0.000 1.102 312 D CA -0.254 53.690 54.000 -0.093 0.000 0.901 312 D CB 0.975 41.745 40.800 -0.050 0.000 1.026 312 D HN 0.418 nan 8.370 nan 0.000 0.515 313 L N 2.640 123.853 121.223 -0.016 0.000 2.217 313 L HA -0.013 4.327 4.340 0.000 0.000 0.211 313 L C 1.807 178.816 176.870 0.232 0.000 1.107 313 L CA 1.024 55.954 54.840 0.150 0.000 0.783 313 L CB -0.255 41.861 42.059 0.096 0.000 0.919 313 L HN 0.316 nan 8.230 nan 0.000 0.442 314 D N -0.266 120.211 120.400 0.128 0.000 2.123 314 D HA -0.130 4.511 4.640 0.000 0.000 0.200 314 D C 1.354 177.706 176.300 0.087 0.000 0.976 314 D CA 1.161 55.224 54.000 0.104 0.000 0.831 314 D CB 0.052 40.897 40.800 0.075 0.000 0.974 314 D HN 0.325 nan 8.370 nan 0.000 0.469 315 D N 0.142 120.586 120.400 0.074 0.000 2.349 315 D HA 0.027 4.667 4.640 0.000 0.000 0.214 315 D C 0.066 176.410 176.300 0.072 0.000 1.063 315 D CA 0.044 54.078 54.000 0.056 0.000 0.847 315 D CB 0.456 41.275 40.800 0.032 0.000 0.933 315 D HN 0.182 nan 8.370 nan 0.000 0.513 316 K N 0.891 121.368 120.400 0.129 0.000 3.244 316 K HA -0.142 4.178 4.320 0.000 0.000 0.270 316 K C -0.285 176.385 176.600 0.117 0.000 1.016 316 K CA 0.640 57.037 56.287 0.184 0.000 0.754 316 K CB -2.088 30.485 32.500 0.122 0.000 1.326 316 K HN 0.333 nan 8.250 nan 0.000 0.465 317 T N -2.395 112.198 114.554 0.065 0.000 2.896 317 T HA 0.791 5.141 4.350 0.000 0.000 0.297 317 T C -0.262 174.403 174.700 -0.057 0.000 1.108 317 T CA -1.041 61.063 62.100 0.008 0.000 1.004 317 T CB 2.218 71.078 68.868 -0.014 0.000 1.159 317 T HN 0.167 nan 8.240 nan 0.000 0.499 318 I N 1.869 122.373 120.570 -0.111 0.000 2.447 318 I HA 0.394 4.565 4.170 0.000 0.000 0.287 318 I C -0.256 175.711 176.117 -0.250 0.000 1.023 318 I CA -0.775 60.380 61.300 -0.242 0.000 1.083 318 I CB 2.239 40.066 38.000 -0.289 0.000 1.245 318 I HN 0.658 nan 8.210 nan 0.000 0.434 319 S N 7.016 122.552 115.700 -0.275 0.000 2.508 319 S HA 0.701 5.172 4.470 0.000 0.000 0.284 319 S C -0.364 174.060 174.600 -0.294 0.000 1.192 319 S CA -0.544 57.511 58.200 -0.240 0.000 1.070 319 S CB 1.187 64.272 63.200 -0.192 0.000 1.004 319 S HN 0.337 nan 8.310 nan 0.000 0.493 320 L N 2.038 123.097 121.223 -0.273 0.000 2.354 320 L HA 0.947 5.287 4.340 0.000 0.000 0.264 320 L C -0.279 176.465 176.870 -0.209 0.000 1.008 320 L CA -0.773 53.905 54.840 -0.270 0.000 0.819 320 L CB 1.954 43.805 42.059 -0.346 0.000 1.339 320 L HN 0.749 nan 8.230 nan 0.000 0.420 321 A N 1.427 124.147 122.820 -0.167 0.000 2.589 321 A HA 0.547 4.868 4.320 0.000 0.000 0.296 321 A C -1.366 176.199 177.584 -0.033 0.000 1.062 321 A CA -0.554 51.415 52.037 -0.114 0.000 0.686 321 A CB 1.773 20.615 19.000 -0.264 0.000 1.282 321 A HN 0.563 nan 8.150 nan 0.000 0.404 322 Q N 0.757 120.558 119.800 0.001 0.000 2.274 322 Q HA 0.364 4.704 4.340 0.000 0.000 0.280 322 Q C -0.123 175.877 176.000 -0.001 0.000 1.047 322 Q CA 0.485 56.277 55.803 -0.019 0.000 0.907 322 Q CB 0.834 29.566 28.738 -0.010 0.000 1.171 322 Q HN 1.087 nan 8.270 nan 0.000 0.381 323 V N 4.733 124.606 119.914 -0.069 0.000 2.924 323 V HA 0.206 4.326 4.120 0.000 0.000 0.305 323 V C -0.396 175.564 176.094 -0.223 0.000 1.073 323 V CA 0.058 62.317 62.300 -0.068 0.000 1.098 323 V CB 1.092 32.829 31.823 -0.143 0.000 1.000 323 V HN 0.855 nan 8.190 nan 0.000 0.484 324 K N 5.122 125.434 120.400 -0.147 0.000 2.502 324 K HA 0.353 4.673 4.320 0.000 0.000 0.254 324 K C -1.843 174.730 176.600 -0.045 0.000 0.947 324 K CA -0.632 55.553 56.287 -0.170 0.000 0.834 324 K CB 0.979 33.408 32.500 -0.119 0.000 1.112 324 K HN 0.658 nan 8.250 nan 0.000 0.427 325 Y N 2.156 122.540 120.300 0.140 0.000 2.436 325 Y HA 0.270 4.819 4.550 -0.001 0.000 0.343 325 Y C 0.794 176.760 175.900 0.110 0.000 1.008 325 Y CA -0.061 58.154 58.100 0.191 0.000 1.241 325 Y CB 1.334 39.862 38.460 0.114 0.000 1.153 325 Y HN 0.504 nan 8.280 nan 0.000 0.521 326 T N 0.324 115.029 114.554 0.251 0.000 2.830 326 T HA 0.281 4.632 4.350 0.000 0.000 0.322 326 T C 0.500 175.243 174.700 0.072 0.000 1.501 326 T CA -0.560 61.605 62.100 0.108 0.000 1.036 326 T CB 1.034 69.912 68.868 0.017 0.000 1.379 326 T HN 0.410 nan 8.240 nan 0.000 0.493 327 S N 1.170 116.896 115.700 0.044 0.000 2.496 327 S HA 0.155 4.625 4.470 0.000 0.000 0.224 327 S C 0.911 175.504 174.600 -0.012 0.000 0.996 327 S CA 0.002 58.218 58.200 0.027 0.000 0.927 327 S CB 0.041 63.256 63.200 0.026 0.000 0.774 327 S HN 0.692 nan 8.310 nan 0.000 0.524 328 S N 1.893 117.573 115.700 -0.033 0.000 2.560 328 S HA 0.312 4.783 4.470 0.000 0.000 0.284 328 S C 0.072 174.617 174.600 -0.092 0.000 1.327 328 S CA -0.116 58.048 58.200 -0.061 0.000 1.055 328 S CB 0.928 64.081 63.200 -0.077 0.000 0.868 328 S HN 0.268 nan 8.310 nan 0.000 0.506 329 S N 0.949 116.598 115.700 -0.085 0.000 2.572 329 S HA 0.459 4.929 4.470 0.000 0.000 0.274 329 S C -2.010 172.540 174.600 -0.082 0.000 1.150 329 S CA -0.799 57.343 58.200 -0.096 0.000 0.944 329 S CB 1.366 64.527 63.200 -0.064 0.000 1.071 329 S HN 0.701 nan 8.310 nan 0.000 0.479 330 D N 3.897 124.239 120.400 -0.096 0.000 2.328 330 D HA 0.389 5.029 4.640 0.000 0.000 0.243 330 D C -0.947 175.319 176.300 -0.058 0.000 1.324 330 D CA -0.170 53.785 54.000 -0.075 0.000 0.966 330 D CB 0.514 41.256 40.800 -0.097 0.000 1.324 330 D HN 0.519 nan 8.370 nan 0.000 0.549 331 I N 1.764 122.318 120.570 -0.026 0.000 2.365 331 I HA 0.411 4.581 4.170 0.000 0.000 0.291 331 I C 0.119 176.245 176.117 0.015 0.000 1.004 331 I CA -0.296 61.006 61.300 0.004 0.000 1.311 331 I CB 1.696 39.710 38.000 0.023 0.000 1.401 331 I HN 0.193 nan 8.210 nan 0.000 0.491 332 S N 3.841 119.558 115.700 0.029 0.000 2.542 332 S HA 0.720 5.190 4.470 0.000 0.000 0.293 332 S C -0.199 174.430 174.600 0.049 0.000 1.089 332 S CA -0.674 57.545 58.200 0.031 0.000 0.961 332 S CB 1.996 65.210 63.200 0.024 0.000 1.062 332 S HN 0.713 nan 8.310 nan 0.000 0.483 333 A N 2.302 125.150 122.820 0.047 0.000 2.313 333 A HA 0.729 5.049 4.320 0.000 0.000 0.261 333 A C -0.226 177.390 177.584 0.053 0.000 1.090 333 A CA -0.329 51.742 52.037 0.057 0.000 0.807 333 A CB 0.095 19.127 19.000 0.052 0.000 1.055 333 A HN 0.788 nan 8.150 nan 0.000 0.492 334 L N 0.000 121.259 121.223 0.060 0.000 2.949 334 L HA 0.000 4.340 4.340 0.000 0.000 0.249 334 L CA 0.000 54.870 54.840 0.051 0.000 0.813 334 L CB 0.000 42.091 42.059 0.053 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502