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 3fyu_1_H DATA FIRST_RESID 2 DATA SEQUENCE QLFDLSLEEL KKYKPKKTAR PDFSDFWKKS LEELRQVEAE PTLESYDYPV DATA SEQUENCE KGVKVYRLTY QSFGHSKIEG FYAVPDQTGP HPALVRFHGY NASYDGGIHD DATA SEQUENCE IVNWALHGYA TFGMLVRGQG GSEDTSVTPG GHALGWMTKG ILSKDTYYYR DATA SEQUENCE GVYLDAVRAL EVIQSFPEVD EHRIGVIGGX QGGALAIAAA ALSDIPKVVV DATA SEQUENCE ADYPYLSNFE RAVDVALEQP YLEINSYFRR NSDPKVEEKA FETLSYFDLI DATA SEQUENCE NLAGWVKQPT LMAIGLIDKI TPPSTVFAAY NHLETDKDLK VYRYFGHEFI DATA SEQUENCE PAFQTEKLSF LQKHLL 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.088 176.000 0.147 0.000 1.003 2 Q CA 0.000 55.846 55.803 0.071 0.000 1.022 2 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 3 L N 3.234 124.539 121.223 0.136 0.000 2.543 3 L HA 0.152 4.492 4.340 -0.000 0.000 0.285 3 L C 0.710 177.739 176.870 0.265 0.000 1.236 3 L CA 1.641 56.577 54.840 0.161 0.000 0.871 3 L CB -0.273 41.812 42.059 0.043 0.000 1.121 3 L HN 0.827 nan 8.230 nan 0.000 0.501 4 F N -1.542 118.391 119.950 -0.028 0.000 2.656 4 F HA 0.313 4.840 4.527 -0.000 0.000 0.384 4 F C 0.550 176.323 175.800 -0.045 0.000 0.822 4 F CA -0.539 57.444 58.000 -0.029 0.000 0.994 4 F CB -0.379 38.612 39.000 -0.015 0.000 1.019 4 F HN 0.370 nan 8.300 nan 0.000 0.611 5 D N 1.953 121.620 120.400 -1.222 0.000 2.348 5 D HA 0.255 4.895 4.640 -0.000 0.000 0.272 5 D C 0.432 176.446 176.300 -0.477 0.000 1.237 5 D CA -0.030 53.405 54.000 -0.942 0.000 1.042 5 D CB 0.575 40.779 40.800 -0.993 0.000 1.117 5 D HN 0.117 nan 8.370 nan 0.000 0.548 6 L N 0.281 121.249 121.223 -0.425 0.000 2.482 6 L HA 0.023 4.363 4.340 -0.000 0.000 0.273 6 L C 1.062 177.752 176.870 -0.300 0.000 1.228 6 L CA -0.222 54.416 54.840 -0.336 0.000 0.827 6 L CB 0.278 42.110 42.059 -0.379 0.000 1.099 6 L HN 0.376 nan 8.230 nan 0.000 0.494 7 S N 0.946 116.506 115.700 -0.234 0.000 2.579 7 S HA 0.043 4.513 4.470 -0.000 0.000 0.275 7 S C 0.838 175.291 174.600 -0.246 0.000 1.345 7 S CA -0.719 57.363 58.200 -0.197 0.000 1.031 7 S CB 0.999 64.114 63.200 -0.142 0.000 0.892 7 S HN 0.551 nan 8.310 nan 0.000 0.529 8 L N 1.252 122.347 121.223 -0.213 0.000 2.043 8 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 8 L C 2.524 179.255 176.870 -0.232 0.000 1.075 8 L CA 2.331 57.026 54.840 -0.242 0.000 0.752 8 L CB -1.111 40.868 42.059 -0.133 0.000 0.891 8 L HN 1.020 nan 8.230 nan 0.000 0.432 9 E N -0.714 119.394 120.200 -0.154 0.000 2.118 9 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 9 E C 1.930 178.452 176.600 -0.131 0.000 0.992 9 E CA 1.575 57.907 56.400 -0.113 0.000 0.804 9 E CB -0.038 29.614 29.700 -0.079 0.000 0.741 9 E HN 0.694 nan 8.360 nan 0.000 0.458 10 E N 0.006 120.103 120.200 -0.172 0.000 2.170 10 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 10 E C 2.214 178.687 176.600 -0.211 0.000 0.981 10 E CA 0.358 56.662 56.400 -0.160 0.000 0.830 10 E CB 0.104 29.702 29.700 -0.170 0.000 0.775 10 E HN 0.304 nan 8.360 nan 0.000 0.470 11 L N 1.068 122.042 121.223 -0.415 0.000 2.083 11 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 11 L C 2.236 178.792 176.870 -0.522 0.000 1.083 11 L CA 1.263 55.658 54.840 -0.743 0.000 0.752 11 L CB -0.333 40.760 42.059 -1.610 0.000 0.899 11 L HN 0.036 nan 8.230 nan 0.000 0.433 12 K N 0.297 120.519 120.400 -0.296 0.000 2.209 12 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 12 K C 1.743 178.404 176.600 0.102 0.000 1.048 12 K CA 1.147 57.488 56.287 0.090 0.000 0.940 12 K CB -0.002 32.542 32.500 0.073 0.000 0.729 12 K HN 0.344 nan 8.250 nan 0.000 0.451 13 K N -0.344 120.072 120.400 0.027 0.000 2.367 13 K HA 0.009 4.329 4.320 -0.000 0.000 0.194 13 K C -0.108 176.523 176.600 0.051 0.000 1.027 13 K CA -0.229 56.075 56.287 0.028 0.000 1.075 13 K CB 0.247 32.749 32.500 0.003 0.000 0.845 13 K HN 0.016 nan 8.250 nan 0.000 0.529 14 Y N 3.376 123.639 120.300 -0.062 0.000 2.650 14 Y HA -0.009 4.542 4.550 0.000 0.000 0.342 14 Y C -0.154 175.720 175.900 -0.044 0.000 1.110 14 Y CA -0.096 57.970 58.100 -0.057 0.000 1.438 14 Y CB 0.135 38.551 38.460 -0.073 0.000 1.181 14 Y HN -0.189 nan 8.280 nan 0.000 0.526 15 K N 9.308 129.395 120.400 -0.521 0.000 2.895 15 K HA 0.299 4.619 4.320 -0.000 0.000 0.191 15 K C -2.929 173.373 176.600 -0.496 0.000 1.117 15 K CA -1.743 54.179 56.287 -0.607 0.000 0.988 15 K CB 0.601 32.798 32.500 -0.505 0.000 1.181 15 K HN 0.403 nan 8.250 nan 0.000 0.598 16 P HA -0.103 nan 4.420 nan 0.000 0.265 16 P C -0.726 176.564 177.300 -0.018 0.000 1.187 16 P CA 0.045 62.983 63.100 -0.270 0.000 0.766 16 P CB 0.719 32.259 31.700 -0.268 0.000 0.820 17 K N 2.996 123.366 120.400 -0.050 0.000 2.489 17 K HA -0.015 4.305 4.320 -0.000 0.000 0.278 17 K C 0.279 176.813 176.600 -0.111 0.000 1.000 17 K CA 0.024 56.283 56.287 -0.047 0.000 1.012 17 K CB 0.273 32.736 32.500 -0.062 0.000 0.903 17 K HN 0.321 nan 8.250 nan 0.000 0.485 18 K N 1.600 121.892 120.400 -0.182 0.000 2.469 18 K HA -0.044 4.276 4.320 -0.000 0.000 0.274 18 K C 0.931 177.377 176.600 -0.256 0.000 0.983 18 K CA 0.602 56.690 56.287 -0.332 0.000 0.974 18 K CB 0.440 32.700 32.500 -0.400 0.000 0.913 18 K HN 0.719 nan 8.250 nan 0.000 0.493 19 T N -2.035 112.350 114.554 -0.281 0.000 3.092 19 T HA 0.227 4.577 4.350 -0.000 0.000 0.258 19 T C 0.512 175.035 174.700 -0.295 0.000 1.031 19 T CA -0.583 61.383 62.100 -0.223 0.000 0.925 19 T CB 0.348 69.128 68.868 -0.148 0.000 1.036 19 T HN 0.517 nan 8.240 nan 0.000 0.544 20 A N 2.113 124.681 122.820 -0.419 0.000 2.522 20 A HA 0.531 4.851 4.320 -0.000 0.000 0.256 20 A C 0.541 177.953 177.584 -0.287 0.000 1.086 20 A CA -0.363 51.362 52.037 -0.520 0.000 0.763 20 A CB 0.020 18.509 19.000 -0.851 0.000 1.024 20 A HN 0.400 nan 8.150 nan 0.000 0.502 21 R N 2.730 123.067 120.500 -0.272 0.000 2.707 21 R HA 0.298 4.638 4.340 -0.000 0.000 0.270 21 R C -1.632 174.698 176.300 0.050 0.000 1.083 21 R CA -1.595 54.441 56.100 -0.106 0.000 1.182 21 R CB -0.322 29.923 30.300 -0.091 0.000 1.084 21 R HN 0.451 nan 8.270 nan 0.000 0.528 22 P HA -0.137 nan 4.420 nan 0.000 0.218 22 P C -0.057 177.350 177.300 0.179 0.000 1.148 22 P CA 1.375 64.539 63.100 0.106 0.000 0.822 22 P CB 0.148 31.893 31.700 0.076 0.000 0.784 23 D N -1.998 118.539 120.400 0.228 0.000 2.342 23 D HA -0.041 4.599 4.640 -0.000 0.000 0.221 23 D C 1.471 178.011 176.300 0.400 0.000 1.101 23 D CA -0.489 53.667 54.000 0.261 0.000 0.837 23 D CB -0.961 39.957 40.800 0.197 0.000 0.938 23 D HN 0.099 nan 8.370 nan 0.000 0.508 24 F N 2.263 122.397 119.950 0.307 0.000 2.027 24 F HA -0.298 4.229 4.527 0.000 0.000 0.297 24 F C 2.498 178.609 175.800 0.519 0.000 1.129 24 F CA 2.243 60.478 58.000 0.391 0.000 1.195 24 F CB -0.659 38.421 39.000 0.134 0.000 0.960 24 F HN 0.062 nan 8.300 nan 0.000 0.485 25 S N -0.533 115.505 115.700 0.564 0.000 2.387 25 S HA -0.296 4.174 4.470 -0.000 0.000 0.230 25 S C 1.888 176.665 174.600 0.295 0.000 1.035 25 S CA 2.045 60.595 58.200 0.583 0.000 1.014 25 S CB -0.837 62.703 63.200 0.567 0.000 0.836 25 S HN 0.638 nan 8.310 nan 0.000 0.466 26 D N -0.354 120.179 120.400 0.222 0.000 2.097 26 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 26 D C 1.647 177.966 176.300 0.031 0.000 0.989 26 D CA 1.337 55.405 54.000 0.115 0.000 0.827 26 D CB -0.392 40.477 40.800 0.114 0.000 0.966 26 D HN 0.497 nan 8.370 nan 0.000 0.456 27 F N -0.573 119.281 119.950 -0.160 0.000 2.161 27 F HA -0.145 4.382 4.527 0.000 0.000 0.300 27 F C 1.621 177.135 175.800 -0.477 0.000 1.089 27 F CA 1.462 59.213 58.000 -0.414 0.000 1.282 27 F CB -0.588 37.975 39.000 -0.728 0.000 1.010 27 F HN 0.095 nan 8.300 nan 0.000 0.485 28 W N 0.924 122.008 121.300 -0.360 0.000 2.436 28 W HA -0.042 4.617 4.660 -0.000 0.000 0.284 28 W C 2.658 178.991 176.519 -0.309 0.000 1.225 28 W CA 1.045 58.139 57.345 -0.418 0.000 1.271 28 W CB -0.324 29.054 29.460 -0.136 0.000 1.114 28 W HN -0.093 nan 8.180 nan 0.000 0.559 29 K N 1.260 121.654 120.400 -0.011 0.000 2.026 29 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 29 K C 1.748 178.290 176.600 -0.096 0.000 1.048 29 K CA 1.522 57.782 56.287 -0.045 0.000 0.929 29 K CB -0.168 32.314 32.500 -0.029 0.000 0.713 29 K HN 0.080 nan 8.250 nan 0.000 0.439 30 K N 0.081 120.388 120.400 -0.155 0.000 2.097 30 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 30 K C 2.203 178.680 176.600 -0.205 0.000 1.050 30 K CA 1.442 57.636 56.287 -0.156 0.000 0.938 30 K CB -0.016 32.394 32.500 -0.150 0.000 0.718 30 K HN 0.050 nan 8.250 nan 0.000 0.442 31 S N 1.576 117.035 115.700 -0.402 0.000 2.383 31 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 31 S C 1.928 176.436 174.600 -0.154 0.000 1.026 31 S CA 0.930 58.879 58.200 -0.420 0.000 0.981 31 S CB -0.158 62.532 63.200 -0.851 0.000 0.818 31 S HN 0.191 nan 8.310 nan 0.000 0.472 32 L N 1.049 122.226 121.223 -0.076 0.000 2.141 32 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 32 L C 2.683 179.545 176.870 -0.014 0.000 1.094 32 L CA 1.083 55.915 54.840 -0.013 0.000 0.763 32 L CB -0.398 41.655 42.059 -0.010 0.000 0.908 32 L HN 0.241 nan 8.230 nan 0.000 0.437 33 E N 0.884 121.065 120.200 -0.032 0.000 2.072 33 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 33 E C 1.925 178.530 176.600 0.008 0.000 0.985 33 E CA 1.477 57.866 56.400 -0.018 0.000 0.801 33 E CB 0.007 29.691 29.700 -0.027 0.000 0.750 33 E HN 0.419 nan 8.360 nan 0.000 0.452 34 E N -0.338 119.880 120.200 0.031 0.000 2.204 34 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 34 E C 1.977 178.643 176.600 0.110 0.000 0.989 34 E CA 0.765 57.217 56.400 0.086 0.000 0.824 34 E CB -0.143 29.672 29.700 0.192 0.000 0.756 34 E HN 0.219 nan 8.360 nan 0.000 0.477 35 L N 1.381 122.679 121.223 0.124 0.000 2.027 35 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 35 L C 2.315 179.209 176.870 0.040 0.000 1.074 35 L CA 1.738 56.650 54.840 0.120 0.000 0.745 35 L CB -0.360 41.758 42.059 0.098 0.000 0.898 35 L HN -0.111 nan 8.230 nan 0.000 0.433 36 R N -0.588 119.923 120.500 0.019 0.000 2.127 36 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 36 R C 2.035 178.333 176.300 -0.004 0.000 1.134 36 R CA 1.688 57.787 56.100 -0.002 0.000 0.975 36 R CB -0.184 30.110 30.300 -0.010 0.000 0.865 36 R HN 0.593 nan 8.270 nan 0.000 0.447 37 Q N -0.323 119.475 119.800 -0.003 0.000 2.515 37 Q HA 0.032 4.372 4.340 -0.000 0.000 0.212 37 Q C -0.572 175.417 176.000 -0.019 0.000 0.970 37 Q CA 0.180 55.981 55.803 -0.004 0.000 0.941 37 Q CB 0.684 29.423 28.738 0.001 0.000 0.998 37 Q HN 0.070 nan 8.270 nan 0.000 0.518 38 V N 1.955 121.841 119.914 -0.046 0.000 2.350 38 V HA 0.135 4.255 4.120 -0.000 0.000 0.285 38 V C -0.100 175.993 176.094 -0.002 0.000 1.014 38 V CA -0.827 61.428 62.300 -0.074 0.000 0.831 38 V CB 1.596 33.289 31.823 -0.216 0.000 1.000 38 V HN 0.075 nan 8.190 nan 0.000 0.433 39 E N 2.753 122.974 120.200 0.034 0.000 2.415 39 E HA 0.169 4.519 4.350 -0.000 0.000 0.263 39 E C 1.217 177.845 176.600 0.047 0.000 0.995 39 E CA 0.453 56.873 56.400 0.034 0.000 0.915 39 E CB 1.547 31.271 29.700 0.041 0.000 0.951 39 E HN 0.749 nan 8.360 nan 0.000 0.449 40 A N 4.316 127.154 122.820 0.030 0.000 1.883 40 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 40 A C 0.660 178.295 177.584 0.085 0.000 1.186 40 A CA 1.601 53.669 52.037 0.052 0.000 0.624 40 A CB -0.518 18.460 19.000 -0.035 0.000 0.822 40 A HN 0.864 nan 8.150 nan 0.000 0.444 41 E N -0.979 119.253 120.200 0.052 0.000 2.269 41 E HA -0.156 4.194 4.350 -0.000 0.000 0.223 41 E C -2.132 174.511 176.600 0.070 0.000 1.244 41 E CA 0.295 56.727 56.400 0.054 0.000 0.713 41 E CB -1.788 27.946 29.700 0.057 0.000 1.178 41 E HN 0.671 nan 8.360 nan 0.000 0.370 42 P HA -0.032 nan 4.420 nan 0.000 0.269 42 P C -0.099 177.240 177.300 0.064 0.000 1.215 42 P CA 0.477 63.637 63.100 0.099 0.000 0.780 42 P CB 1.089 32.842 31.700 0.089 0.000 0.898 43 T N -0.166 114.423 114.554 0.059 0.000 2.916 43 T HA 0.544 4.894 4.350 -0.000 0.000 0.298 43 T C -0.851 173.864 174.700 0.025 0.000 1.031 43 T CA -0.864 61.255 62.100 0.031 0.000 0.993 43 T CB 0.946 69.837 68.868 0.038 0.000 1.045 43 T HN 0.104 nan 8.240 nan 0.000 0.454 44 L N 2.225 123.446 121.223 -0.004 0.000 2.346 44 L HA 0.661 5.001 4.340 -0.000 0.000 0.276 44 L C -0.021 176.928 176.870 0.133 0.000 1.006 44 L CA -0.445 54.407 54.840 0.021 0.000 0.817 44 L CB 1.547 43.490 42.059 -0.193 0.000 1.272 44 L HN 1.000 nan 8.230 nan 0.000 0.421 45 E N 1.684 122.039 120.200 0.260 0.000 2.260 45 E HA 0.312 4.662 4.350 -0.000 0.000 0.266 45 E C -0.583 176.247 176.600 0.382 0.000 0.887 45 E CA -0.426 56.136 56.400 0.269 0.000 0.777 45 E CB 1.713 31.532 29.700 0.198 0.000 1.205 45 E HN 0.643 nan 8.360 nan 0.000 0.414 46 S N 3.735 119.632 115.700 0.327 0.000 2.558 46 S HA 0.032 4.502 4.470 -0.000 0.000 0.288 46 S C -0.570 174.139 174.600 0.182 0.000 1.318 46 S CA -0.225 58.054 58.200 0.132 0.000 1.056 46 S CB 0.350 63.572 63.200 0.036 0.000 0.853 46 S HN 0.541 nan 8.310 nan 0.000 0.505 47 Y N 1.548 121.839 120.300 -0.015 0.000 2.329 47 Y HA 0.331 4.881 4.550 -0.000 0.000 0.328 47 Y C -0.750 175.169 175.900 0.031 0.000 0.992 47 Y CA -1.002 57.148 58.100 0.083 0.000 1.151 47 Y CB 1.135 39.737 38.460 0.236 0.000 1.150 47 Y HN 0.728 nan 8.280 nan 0.000 0.450 48 D N 4.547 124.759 120.400 -0.314 0.000 2.455 48 D HA 0.054 4.694 4.640 -0.000 0.000 0.241 48 D C -1.285 174.932 176.300 -0.139 0.000 1.138 48 D CA 1.286 55.162 54.000 -0.207 0.000 0.877 48 D CB 0.660 41.329 40.800 -0.218 0.000 1.187 48 D HN 0.594 nan 8.370 nan 0.000 0.451 49 Y N 2.058 122.282 120.300 -0.127 0.000 2.436 49 Y HA 0.200 4.750 4.550 -0.000 0.000 0.327 49 Y C -2.300 173.571 175.900 -0.049 0.000 1.138 49 Y CA -1.799 56.263 58.100 -0.063 0.000 1.042 49 Y CB 1.998 40.451 38.460 -0.011 0.000 1.302 49 Y HN 0.175 nan 8.280 nan 0.000 0.439 50 P HA 0.101 nan 4.420 nan 0.000 0.235 50 P C -0.910 176.412 177.300 0.036 0.000 1.720 50 P CA 0.634 63.631 63.100 -0.171 0.000 1.003 50 P CB 0.207 31.744 31.700 -0.271 0.000 1.968 51 V N 1.055 121.094 119.914 0.208 0.000 2.971 51 V HA 0.457 4.577 4.120 -0.000 0.000 0.309 51 V C -0.898 175.249 176.094 0.088 0.000 1.130 51 V CA -1.085 61.334 62.300 0.199 0.000 0.964 51 V CB 3.132 35.129 31.823 0.290 0.000 1.029 51 V HN 0.184 nan 8.190 nan 0.000 0.427 52 K N 3.719 124.147 120.400 0.046 0.000 2.182 52 K HA 0.667 4.987 4.320 -0.000 0.000 0.262 52 K C 0.608 177.210 176.600 0.004 0.000 0.957 52 K CA 0.349 56.646 56.287 0.017 0.000 0.842 52 K CB 1.472 33.976 32.500 0.007 0.000 1.099 52 K HN 1.615 nan 8.250 nan 0.000 0.438 53 G N 1.168 109.965 108.800 -0.005 0.000 2.141 53 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.242 53 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.242 53 G C -0.623 174.259 174.900 -0.030 0.000 0.982 53 G CA 0.114 45.205 45.100 -0.015 0.000 0.662 53 G HN 0.499 nan 8.290 nan 0.000 0.527 54 V N 0.459 120.354 119.914 -0.031 0.000 2.932 54 V HA 0.604 4.724 4.120 -0.000 0.000 0.307 54 V C -0.739 175.314 176.094 -0.068 0.000 1.147 54 V CA -1.396 60.868 62.300 -0.059 0.000 0.951 54 V CB 2.176 33.954 31.823 -0.075 0.000 1.031 54 V HN 0.178 nan 8.190 nan 0.000 0.426 55 K N 3.113 123.462 120.400 -0.086 0.000 2.235 55 K HA 0.696 5.016 4.320 -0.000 0.000 0.266 55 K C -0.985 175.458 176.600 -0.262 0.000 0.980 55 K CA -0.504 55.679 56.287 -0.173 0.000 0.849 55 K CB 2.244 34.699 32.500 -0.076 0.000 1.098 55 K HN 0.417 nan 8.250 nan 0.000 0.445 56 V N 4.206 123.916 119.914 -0.340 0.000 2.513 56 V HA 0.465 4.585 4.120 -0.000 0.000 0.299 56 V C -0.920 175.026 176.094 -0.245 0.000 1.035 56 V CA -0.827 61.370 62.300 -0.171 0.000 0.889 56 V CB 0.733 32.543 31.823 -0.022 0.000 0.988 56 V HN 0.576 nan 8.190 nan 0.000 0.440 57 Y N 2.208 122.675 120.300 0.278 0.000 2.605 57 Y HA 0.746 5.296 4.550 -0.000 0.000 0.343 57 Y C 0.007 176.128 175.900 0.369 0.000 1.036 57 Y CA -1.237 57.062 58.100 0.332 0.000 1.065 57 Y CB 1.675 40.322 38.460 0.312 0.000 1.288 57 Y HN 0.517 nan 8.280 nan 0.000 0.481 58 R N 2.000 122.757 120.500 0.428 0.000 2.215 58 R HA 0.564 4.904 4.340 -0.000 0.000 0.336 58 R C -1.923 174.487 176.300 0.183 0.000 0.996 58 R CA -0.501 55.698 56.100 0.165 0.000 0.847 58 R CB 0.304 30.649 30.300 0.075 0.000 1.127 58 R HN 0.643 nan 8.270 nan 0.000 0.465 59 L N 3.890 125.223 121.223 0.184 0.000 2.325 59 L HA 0.728 5.068 4.340 -0.000 0.000 0.278 59 L C -0.735 176.181 176.870 0.076 0.000 1.023 59 L CA 0.191 55.099 54.840 0.113 0.000 0.811 59 L CB 1.931 43.986 42.059 -0.007 0.000 1.249 59 L HN 0.886 nan 8.230 nan 0.000 0.431 60 T N 1.552 116.137 114.554 0.051 0.000 2.883 60 T HA 0.824 5.175 4.350 -0.000 0.000 0.296 60 T C -1.040 173.709 174.700 0.081 0.000 1.117 60 T CA -0.415 61.678 62.100 -0.011 0.000 1.006 60 T CB 1.616 70.469 68.868 -0.026 0.000 1.191 60 T HN 0.865 nan 8.240 nan 0.000 0.508 61 Y N -1.396 118.893 120.300 -0.018 0.000 2.662 61 Y HA 0.638 5.188 4.550 -0.000 0.000 0.334 61 Y C -1.289 174.614 175.900 0.004 0.000 1.185 61 Y CA -1.472 56.613 58.100 -0.026 0.000 1.074 61 Y CB 0.820 39.234 38.460 -0.078 0.000 1.330 61 Y HN 0.571 nan 8.280 nan 0.000 0.458 62 Q N 1.992 121.911 119.800 0.199 0.000 2.261 62 Q HA 0.608 4.948 4.340 -0.000 0.000 0.252 62 Q C -0.625 175.493 176.000 0.198 0.000 0.915 62 Q CA -0.235 55.642 55.803 0.123 0.000 0.915 62 Q CB 1.984 30.787 28.738 0.108 0.000 1.204 62 Q HN 0.835 nan 8.270 nan 0.000 0.421 63 S N 1.047 116.817 115.700 0.117 0.000 2.911 63 S HA 0.538 5.008 4.470 -0.000 0.000 0.319 63 S C -0.937 173.710 174.600 0.079 0.000 1.154 63 S CA -0.721 57.577 58.200 0.164 0.000 0.857 63 S CB 0.434 63.780 63.200 0.244 0.000 1.279 63 S HN 0.481 nan 8.310 nan 0.000 0.593 64 F N 2.224 122.165 119.950 -0.015 0.000 2.594 64 F HA 0.321 4.848 4.527 -0.000 0.000 0.384 64 F C 1.517 177.275 175.800 -0.070 0.000 1.060 64 F CA 1.762 59.729 58.000 -0.055 0.000 1.278 64 F CB -0.192 38.806 39.000 -0.004 0.000 0.977 64 F HN 0.911 nan 8.300 nan 0.000 0.576 65 G N 5.225 113.476 108.800 -0.916 0.000 2.168 65 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.257 65 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.257 65 G C 0.258 175.035 174.900 -0.204 0.000 0.997 65 G CA 0.313 45.029 45.100 -0.639 0.000 0.708 65 G HN 1.496 nan 8.290 nan 0.000 0.520 66 H N -1.500 117.484 119.070 -0.144 0.000 2.770 66 H HA -0.166 4.390 4.556 -0.000 0.000 0.309 66 H C 0.591 175.889 175.328 -0.050 0.000 1.206 66 H CA 1.219 57.226 56.048 -0.068 0.000 1.147 66 H CB -1.870 27.850 29.762 -0.071 0.000 1.422 66 H HN 0.598 nan 8.280 nan 0.000 0.420 67 S N 0.743 116.451 115.700 0.013 0.000 2.525 67 S HA 0.275 4.745 4.470 -0.000 0.000 0.278 67 S C 0.816 175.402 174.600 -0.023 0.000 1.234 67 S CA -0.815 57.388 58.200 0.006 0.000 1.058 67 S CB 2.147 65.353 63.200 0.009 0.000 0.983 67 S HN 0.318 nan 8.310 nan 0.000 0.495 68 K N 4.102 124.478 120.400 -0.039 0.000 2.262 68 K HA 0.211 4.531 4.320 -0.000 0.000 0.288 68 K C -0.584 175.918 176.600 -0.162 0.000 1.090 68 K CA -0.108 56.127 56.287 -0.087 0.000 0.918 68 K CB -0.238 32.233 32.500 -0.049 0.000 1.139 68 K HN 0.340 nan 8.250 nan 0.000 0.462 69 I N 3.593 123.956 120.570 -0.345 0.000 2.440 69 I HA 0.300 4.470 4.170 -0.000 0.000 0.294 69 I C 0.494 176.383 176.117 -0.380 0.000 0.995 69 I CA -0.294 60.752 61.300 -0.423 0.000 1.306 69 I CB 1.190 38.758 38.000 -0.720 0.000 1.407 69 I HN 0.743 nan 8.210 nan 0.000 0.501 70 E N 2.360 122.474 120.200 -0.144 0.000 2.404 70 E HA 0.858 5.208 4.350 -0.000 0.000 0.264 70 E C -0.540 176.128 176.600 0.113 0.000 0.946 70 E CA -1.129 55.257 56.400 -0.022 0.000 0.806 70 E CB 2.777 32.420 29.700 -0.095 0.000 1.334 70 E HN 0.801 nan 8.360 nan 0.000 0.429 71 G N 0.064 108.931 108.800 0.112 0.000 2.358 71 G HA2 0.272 4.232 3.960 -0.000 0.000 0.301 71 G HA3 0.272 4.232 3.960 -0.000 0.000 0.301 71 G C -1.778 173.188 174.900 0.109 0.000 1.539 71 G CA -1.060 44.063 45.100 0.037 0.000 0.893 71 G HN 0.261 nan 8.290 nan 0.000 0.636 72 F N 0.436 120.475 119.950 0.147 0.000 2.384 72 F HA 0.566 5.093 4.527 -0.000 0.000 0.338 72 F C 0.051 176.093 175.800 0.404 0.000 1.103 72 F CA -0.242 57.857 58.000 0.166 0.000 1.157 72 F CB 1.489 40.471 39.000 -0.030 0.000 1.167 72 F HN 0.484 nan 8.300 nan 0.000 0.529 73 Y N 3.157 123.758 120.300 0.501 0.000 2.326 73 Y HA 0.682 5.232 4.550 -0.000 0.000 0.331 73 Y C -0.928 175.211 175.900 0.398 0.000 0.962 73 Y CA -1.487 56.894 58.100 0.467 0.000 1.167 73 Y CB 0.865 39.582 38.460 0.429 0.000 1.148 73 Y HN 0.607 nan 8.280 nan 0.000 0.463 74 A N 5.885 128.688 122.820 -0.027 0.000 2.318 74 A HA 0.811 5.131 4.320 -0.000 0.000 0.324 74 A C -1.610 175.792 177.584 -0.304 0.000 1.170 74 A CA -0.607 51.352 52.037 -0.130 0.000 0.810 74 A CB 0.835 19.794 19.000 -0.068 0.000 1.198 74 A HN 0.532 nan 8.150 nan 0.000 0.484 75 V N 3.575 123.339 119.914 -0.250 0.000 2.604 75 V HA 0.398 4.518 4.120 -0.000 0.000 0.305 75 V C -2.552 173.412 176.094 -0.218 0.000 1.043 75 V CA -2.048 60.094 62.300 -0.264 0.000 0.888 75 V CB 1.921 33.633 31.823 -0.185 0.000 0.995 75 V HN 0.761 nan 8.190 nan 0.000 0.429 76 P HA 0.055 nan 4.420 nan 0.000 0.264 76 P C -0.524 176.653 177.300 -0.207 0.000 1.193 76 P CA 0.077 62.996 63.100 -0.302 0.000 0.763 76 P CB 0.305 31.738 31.700 -0.444 0.000 0.810 77 D N 4.003 124.356 120.400 -0.077 0.000 2.608 77 D HA 0.046 4.686 4.640 -0.000 0.000 0.224 77 D C -0.252 176.069 176.300 0.035 0.000 1.123 77 D CA 0.161 54.158 54.000 -0.004 0.000 1.030 77 D CB -0.380 40.417 40.800 -0.005 0.000 1.093 77 D HN 0.316 nan 8.370 nan 0.000 0.497 78 Q N -0.680 119.178 119.800 0.098 0.000 2.633 78 Q HA 0.285 4.625 4.340 -0.000 0.000 0.289 78 Q C -0.899 175.232 176.000 0.218 0.000 0.940 78 Q CA -1.128 54.754 55.803 0.131 0.000 0.785 78 Q CB 0.026 28.832 28.738 0.113 0.000 1.467 78 Q HN 0.131 nan 8.270 nan 0.000 0.401 79 T N -0.679 113.943 114.554 0.114 0.000 2.928 79 T HA 0.427 4.777 4.350 -0.000 0.000 0.305 79 T C 0.714 175.363 174.700 -0.086 0.000 1.035 79 T CA 0.283 62.407 62.100 0.040 0.000 1.145 79 T CB 0.593 69.465 68.868 0.007 0.000 0.963 79 T HN 0.729 nan 8.240 nan 0.000 0.545 80 G N 2.947 111.560 108.800 -0.313 0.000 2.574 80 G HA2 0.610 4.570 3.960 -0.000 0.000 0.248 80 G HA3 0.610 4.570 3.960 -0.000 0.000 0.248 80 G C -2.285 172.429 174.900 -0.311 0.000 1.422 80 G CA -1.435 43.215 45.100 -0.750 0.000 1.051 80 G HN 0.696 nan 8.290 nan 0.000 0.560 81 P HA 0.275 nan 4.420 nan 0.000 0.272 81 P C -0.703 176.405 177.300 -0.320 0.000 1.223 81 P CA 0.017 62.962 63.100 -0.258 0.000 0.784 81 P CB 0.567 32.218 31.700 -0.081 0.000 0.923 82 H N 0.991 120.098 119.070 0.061 0.000 2.573 82 H HA 0.349 4.905 4.556 0.000 0.000 0.351 82 H C -2.234 173.142 175.328 0.080 0.000 1.163 82 H CA -2.115 53.966 56.048 0.054 0.000 1.205 82 H CB 1.093 30.892 29.762 0.063 0.000 1.605 82 H HN 0.326 nan 8.280 nan 0.000 0.525 83 P HA 0.288 nan 4.420 nan 0.000 0.274 83 P C -0.888 176.586 177.300 0.289 0.000 1.231 83 P CA -0.347 62.879 63.100 0.209 0.000 0.790 83 P CB 1.198 33.013 31.700 0.192 0.000 0.951 84 A N 2.826 125.793 122.820 0.245 0.000 2.423 84 A HA 0.814 5.134 4.320 -0.000 0.000 0.304 84 A C -1.091 176.555 177.584 0.104 0.000 1.104 84 A CA -0.861 51.307 52.037 0.218 0.000 0.757 84 A CB 1.186 20.294 19.000 0.181 0.000 1.313 84 A HN 0.500 nan 8.150 nan 0.000 0.423 85 L N 1.145 122.391 121.223 0.037 0.000 2.436 85 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 85 L C -1.230 175.557 176.870 -0.138 0.000 0.974 85 L CA -0.877 53.863 54.840 -0.166 0.000 0.826 85 L CB 2.253 44.038 42.059 -0.455 0.000 1.291 85 L HN 0.428 nan 8.230 nan 0.000 0.406 86 V N 3.682 123.469 119.914 -0.212 0.000 2.328 86 V HA 0.408 4.528 4.120 -0.000 0.000 0.278 86 V C 0.096 175.811 176.094 -0.631 0.000 1.021 86 V CA -0.530 61.574 62.300 -0.327 0.000 0.838 86 V CB 1.521 33.175 31.823 -0.282 0.000 0.999 86 V HN 0.657 nan 8.190 nan 0.000 0.447 87 R N 4.736 124.864 120.500 -0.619 0.000 2.312 87 R HA 0.534 4.874 4.340 -0.000 0.000 0.311 87 R C -1.609 174.313 176.300 -0.631 0.000 1.004 87 R CA -0.387 55.401 56.100 -0.520 0.000 0.902 87 R CB 0.895 31.025 30.300 -0.284 0.000 1.073 87 R HN 0.486 nan 8.270 nan 0.000 0.457 88 F N 3.903 123.799 119.950 -0.090 0.000 2.427 88 F HA 0.251 4.778 4.527 -0.000 0.000 0.346 88 F C 0.562 176.340 175.800 -0.037 0.000 1.120 88 F CA -0.898 57.037 58.000 -0.109 0.000 1.033 88 F CB 1.121 40.053 39.000 -0.114 0.000 1.126 88 F HN 0.661 nan 8.300 nan 0.000 0.462 89 H N 0.461 119.635 119.070 0.173 0.000 2.546 89 H HA 0.656 5.212 4.556 -0.000 0.000 0.365 89 H C 0.366 175.802 175.328 0.181 0.000 1.220 89 H CA -0.932 55.205 56.048 0.148 0.000 1.386 89 H CB 0.342 30.165 29.762 0.101 0.000 1.510 89 H HN 0.714 nan 8.280 nan 0.000 0.591 90 G N -0.323 108.727 108.800 0.418 0.000 2.606 90 G HA2 0.097 4.057 3.960 -0.000 0.000 0.252 90 G HA3 0.097 4.057 3.960 -0.000 0.000 0.252 90 G C -1.034 174.126 174.900 0.433 0.000 1.206 90 G CA -0.765 44.559 45.100 0.372 0.000 0.861 90 G HN 0.765 nan 8.290 nan 0.000 0.561 91 Y N 1.039 121.469 120.300 0.217 0.000 2.804 91 Y HA -0.111 4.439 4.550 0.000 0.000 0.338 91 Y C 1.467 177.486 175.900 0.199 0.000 1.252 91 Y CA 1.255 59.471 58.100 0.194 0.000 1.576 91 Y CB 0.066 38.574 38.460 0.080 0.000 1.223 91 Y HN 0.855 nan 8.280 nan 0.000 0.536 92 N N 2.676 121.262 118.700 -0.189 0.000 2.678 92 N HA -0.280 4.460 4.740 -0.000 0.000 0.250 92 N C -0.295 175.227 175.510 0.019 0.000 1.136 92 N CA 1.271 54.261 53.050 -0.099 0.000 0.757 92 N CB -1.141 37.383 38.487 0.060 0.000 1.135 92 N HN 0.706 nan 8.380 nan 0.000 0.565 93 A N -1.041 121.845 122.820 0.111 0.000 2.610 93 A HA 0.430 4.750 4.320 -0.000 0.000 0.286 93 A C 0.518 178.204 177.584 0.169 0.000 1.306 93 A CA 0.357 52.529 52.037 0.225 0.000 0.942 93 A CB 0.148 19.332 19.000 0.306 0.000 1.112 93 A HN 0.398 nan 8.150 nan 0.000 0.527 94 S N 0.201 115.795 115.700 -0.176 0.000 2.429 94 S HA 0.651 5.121 4.470 -0.000 0.000 0.302 94 S C -1.352 173.145 174.600 -0.171 0.000 1.115 94 S CA -0.282 57.767 58.200 -0.251 0.000 1.095 94 S CB 0.106 62.798 63.200 -0.845 0.000 0.987 94 S HN 0.289 nan 8.310 nan 0.000 0.474 95 Y N 2.629 122.900 120.300 -0.048 0.000 2.328 95 Y HA 0.324 4.874 4.550 -0.000 0.000 0.336 95 Y C 0.379 176.303 175.900 0.040 0.000 0.960 95 Y CA -1.067 57.039 58.100 0.010 0.000 1.134 95 Y CB 1.180 39.666 38.460 0.043 0.000 1.166 95 Y HN 0.685 nan 8.280 nan 0.000 0.464 96 D N 2.511 123.006 120.400 0.158 0.000 2.751 96 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 96 D C 1.368 177.793 176.300 0.210 0.000 1.149 96 D CA 1.858 55.959 54.000 0.168 0.000 0.682 96 D CB -1.087 39.812 40.800 0.166 0.000 1.068 96 D HN 1.098 nan 8.370 nan 0.000 0.429 97 G N -1.177 107.720 108.800 0.162 0.000 2.180 97 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.263 97 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.263 97 G C 1.189 176.209 174.900 0.200 0.000 0.989 97 G CA 1.019 46.241 45.100 0.204 0.000 0.692 97 G HN 1.652 nan 8.290 nan 0.000 0.526 98 G N -0.608 108.271 108.800 0.132 0.000 2.258 98 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.274 98 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.274 98 G C 1.206 176.127 174.900 0.035 0.000 1.021 98 G CA 0.957 46.122 45.100 0.109 0.000 0.798 98 G HN 1.561 nan 8.290 nan 0.000 0.507 99 I N -0.552 119.949 120.570 -0.115 0.000 2.194 99 I HA -0.266 3.904 4.170 -0.000 0.000 0.246 99 I C 2.557 178.461 176.117 -0.354 0.000 1.093 99 I CA 2.050 63.105 61.300 -0.409 0.000 1.355 99 I CB -0.094 37.348 38.000 -0.930 0.000 1.046 99 I HN 0.459 nan 8.210 nan 0.000 0.413 100 H N 0.507 119.566 119.070 -0.019 0.000 2.387 100 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 100 H C 1.724 177.024 175.328 -0.047 0.000 1.090 100 H CA 1.645 57.700 56.048 0.011 0.000 1.332 100 H CB -0.421 29.380 29.762 0.065 0.000 1.386 100 H HN 0.491 nan 8.280 nan 0.000 0.516 101 D N 0.560 121.008 120.400 0.079 0.000 2.162 101 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 101 D C 2.326 178.688 176.300 0.104 0.000 0.967 101 D CA 0.225 54.245 54.000 0.034 0.000 0.840 101 D CB 0.178 41.032 40.800 0.089 0.000 0.972 101 D HN 0.213 nan 8.370 nan 0.000 0.482 102 I N 1.198 121.843 120.570 0.124 0.000 2.127 102 I HA -0.196 3.974 4.170 -0.000 0.000 0.241 102 I C 2.656 178.828 176.117 0.092 0.000 1.075 102 I CA 0.728 62.132 61.300 0.174 0.000 1.334 102 I CB -1.269 36.790 38.000 0.097 0.000 1.040 102 I HN -0.097 nan 8.210 nan 0.000 0.405 103 V N 1.683 121.531 119.914 -0.110 0.000 2.287 103 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 103 V C 2.319 178.389 176.094 -0.042 0.000 1.053 103 V CA 1.942 64.125 62.300 -0.196 0.000 1.027 103 V CB -0.904 30.591 31.823 -0.546 0.000 0.646 103 V HN 0.409 nan 8.190 nan 0.000 0.447 104 N N -0.926 117.758 118.700 -0.027 0.000 2.149 104 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 104 N C 1.526 177.104 175.510 0.113 0.000 1.019 104 N CA 1.644 54.689 53.050 -0.007 0.000 0.857 104 N CB -0.457 37.953 38.487 -0.129 0.000 0.997 104 N HN 0.649 nan 8.380 nan 0.000 0.426 105 W N 1.389 122.762 121.300 0.121 0.000 2.363 105 W HA -0.055 4.605 4.660 -0.000 0.000 0.296 105 W C 2.450 179.113 176.519 0.240 0.000 1.212 105 W CA 1.077 58.524 57.345 0.170 0.000 1.260 105 W CB -0.217 29.284 29.460 0.068 0.000 1.131 105 W HN 0.059 nan 8.180 nan 0.000 0.530 106 A N 0.017 123.037 122.820 0.333 0.000 1.902 106 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 106 A C 1.881 179.528 177.584 0.105 0.000 1.181 106 A CA 1.302 53.436 52.037 0.161 0.000 0.623 106 A CB -1.026 17.986 19.000 0.019 0.000 0.818 106 A HN 0.293 nan 8.150 nan 0.000 0.443 107 L N -1.115 120.162 121.223 0.089 0.000 2.191 107 L HA -0.176 4.163 4.340 -0.000 0.000 0.212 107 L C 2.079 178.935 176.870 -0.024 0.000 1.103 107 L CA 0.948 55.789 54.840 0.003 0.000 0.769 107 L CB -0.584 41.455 42.059 -0.033 0.000 0.908 107 L HN 0.506 nan 8.230 nan 0.000 0.438 108 H N -0.317 118.812 119.070 0.097 0.000 2.547 108 H HA 0.060 4.616 4.556 -0.000 0.000 0.266 108 H C 1.480 176.795 175.328 -0.022 0.000 0.988 108 H CA 0.827 56.955 56.048 0.134 0.000 1.147 108 H CB 0.489 30.465 29.762 0.357 0.000 1.365 108 H HN 0.479 nan 8.280 nan 0.000 0.589 109 G N 0.377 109.178 108.800 0.001 0.000 2.144 109 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 109 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 109 G C -0.657 174.047 174.900 -0.326 0.000 0.988 109 G CA -0.394 44.580 45.100 -0.210 0.000 0.659 109 G HN 0.313 nan 8.290 nan 0.000 0.522 110 Y N 0.498 120.883 120.300 0.142 0.000 2.335 110 Y HA 0.672 5.222 4.550 0.000 0.000 0.338 110 Y C 0.629 176.564 175.900 0.059 0.000 0.977 110 Y CA -0.579 57.589 58.100 0.114 0.000 1.114 110 Y CB 1.908 40.444 38.460 0.126 0.000 1.182 110 Y HN 0.448 nan 8.280 nan 0.000 0.463 111 A N 2.947 125.884 122.820 0.196 0.000 2.438 111 A HA 0.485 4.805 4.320 -0.000 0.000 0.280 111 A C -0.129 177.594 177.584 0.232 0.000 1.160 111 A CA -0.046 52.059 52.037 0.114 0.000 0.821 111 A CB -0.450 18.698 19.000 0.247 0.000 1.101 111 A HN 0.698 nan 8.150 nan 0.000 0.515 112 T N 3.008 117.665 114.554 0.173 0.000 2.807 112 T HA 0.510 4.860 4.350 -0.000 0.000 0.279 112 T C -0.989 173.962 174.700 0.418 0.000 0.993 112 T CA -0.119 62.120 62.100 0.231 0.000 0.970 112 T CB 0.759 69.721 68.868 0.156 0.000 0.950 112 T HN 0.474 nan 8.240 nan 0.000 0.441 113 F N 2.563 122.638 119.950 0.207 0.000 2.426 113 F HA 0.656 5.183 4.527 0.000 0.000 0.348 113 F C 0.265 176.077 175.800 0.021 0.000 1.124 113 F CA -1.384 56.742 58.000 0.211 0.000 1.008 113 F CB 1.095 40.171 39.000 0.127 0.000 1.139 113 F HN 0.619 nan 8.300 nan 0.000 0.452 114 G N 7.792 116.306 108.800 -0.476 0.000 2.741 114 G HA2 0.282 4.242 3.960 -0.000 0.000 0.336 114 G HA3 0.282 4.242 3.960 -0.000 0.000 0.336 114 G C -0.293 174.072 174.900 -0.891 0.000 1.022 114 G CA -0.709 44.080 45.100 -0.518 0.000 1.193 114 G HN 0.777 nan 8.290 nan 0.000 0.455 115 M N 3.258 122.134 119.600 -1.207 0.000 2.246 115 M HA 0.232 4.712 4.480 -0.000 0.000 0.350 115 M C -0.504 175.683 176.300 -0.189 0.000 1.406 115 M CA 0.020 54.858 55.300 -0.770 0.000 1.089 115 M CB 0.318 32.766 32.600 -0.254 0.000 1.782 115 M HN 0.182 nan 8.290 nan 0.000 0.457 116 L N 6.307 127.495 121.223 -0.059 0.000 2.281 116 L HA 0.294 4.634 4.340 -0.000 0.000 0.285 116 L C -0.375 176.555 176.870 0.100 0.000 1.074 116 L CA -0.915 53.995 54.840 0.117 0.000 0.817 116 L CB 1.009 43.084 42.059 0.025 0.000 1.168 116 L HN 0.451 nan 8.230 nan 0.000 0.434 117 V N 4.491 124.492 119.914 0.145 0.000 2.529 117 V HA 0.057 4.177 4.120 -0.000 0.000 0.292 117 V C 0.851 176.908 176.094 -0.063 0.000 1.028 117 V CA -0.509 61.767 62.300 -0.039 0.000 1.074 117 V CB 0.154 31.861 31.823 -0.193 0.000 0.958 117 V HN 0.731 nan 8.190 nan 0.000 0.481 118 R N 4.134 124.577 120.500 -0.095 0.000 2.669 118 R HA -0.089 4.251 4.340 -0.000 0.000 0.283 118 R C 1.531 177.787 176.300 -0.073 0.000 0.851 118 R CA 0.939 57.000 56.100 -0.065 0.000 1.126 118 R CB -0.587 29.665 30.300 -0.081 0.000 0.883 118 R HN 1.232 nan 8.270 nan 0.000 0.418 119 G N 1.950 110.740 108.800 -0.016 0.000 2.205 119 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.269 119 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.269 119 G C 0.667 175.528 174.900 -0.065 0.000 0.977 119 G CA 1.100 46.231 45.100 0.052 0.000 0.652 119 G HN 0.676 nan 8.290 nan 0.000 0.539 120 Q N -1.084 118.522 119.800 -0.324 0.000 2.093 120 Q HA 0.380 4.720 4.340 -0.000 0.000 0.234 120 Q C 2.761 178.637 176.000 -0.205 0.000 0.988 120 Q CA 0.415 55.957 55.803 -0.436 0.000 0.855 120 Q CB -0.370 28.017 28.738 -0.585 0.000 1.026 120 Q HN 0.378 nan 8.270 nan 0.000 0.506 121 G N -0.415 108.267 108.800 -0.197 0.000 2.534 121 G HA2 0.289 4.249 3.960 -0.000 0.000 0.217 121 G HA3 0.289 4.249 3.960 -0.000 0.000 0.217 121 G C 0.388 175.221 174.900 -0.113 0.000 1.128 121 G CA 0.742 45.686 45.100 -0.260 0.000 0.784 121 G HN 0.518 nan 8.290 nan 0.000 0.542 122 G N -2.079 106.686 108.800 -0.059 0.000 2.344 122 G HA2 0.494 4.454 3.960 -0.000 0.000 0.282 122 G HA3 0.494 4.454 3.960 -0.000 0.000 0.282 122 G C -0.542 174.336 174.900 -0.037 0.000 1.281 122 G CA 0.232 45.301 45.100 -0.051 0.000 0.877 122 G HN 1.065 nan 8.290 nan 0.000 0.494 123 S N -1.260 114.411 115.700 -0.048 0.000 3.294 123 S HA -0.081 4.389 4.470 -0.000 0.000 0.853 123 S C -0.087 174.495 174.600 -0.029 0.000 1.111 123 S CA 0.852 59.020 58.200 -0.053 0.000 1.104 123 S CB -0.313 62.854 63.200 -0.055 0.000 0.765 123 S HN 1.248 nan 8.310 nan 0.000 0.265 124 E N 0.701 120.882 120.200 -0.031 0.000 2.277 124 E HA 0.455 4.805 4.350 -0.000 0.000 0.274 124 E C -0.964 175.643 176.600 0.011 0.000 1.022 124 E CA -0.584 55.813 56.400 -0.003 0.000 0.853 124 E CB 0.934 30.629 29.700 -0.008 0.000 1.086 124 E HN 0.483 nan 8.360 nan 0.000 0.397 125 D N 2.707 123.131 120.400 0.040 0.000 2.440 125 D HA 0.091 4.731 4.640 -0.000 0.000 0.252 125 D C 0.380 176.714 176.300 0.056 0.000 1.180 125 D CA -0.420 53.616 54.000 0.059 0.000 0.894 125 D CB 1.300 42.170 40.800 0.116 0.000 1.111 125 D HN 0.494 nan 8.370 nan 0.000 0.544 126 T N -0.362 114.213 114.554 0.035 0.000 3.088 126 T HA 0.022 4.372 4.350 -0.000 0.000 0.259 126 T C 1.033 175.748 174.700 0.024 0.000 1.122 126 T CA 0.014 62.126 62.100 0.021 0.000 1.095 126 T CB -0.280 68.588 68.868 -0.000 0.000 0.930 126 T HN 0.308 nan 8.240 nan 0.000 0.508 127 S N 1.671 117.399 115.700 0.047 0.000 2.537 127 S HA 0.352 4.822 4.470 -0.000 0.000 0.286 127 S C 0.280 174.921 174.600 0.068 0.000 1.299 127 S CA -0.917 57.322 58.200 0.066 0.000 1.067 127 S CB 0.395 63.667 63.200 0.121 0.000 0.864 127 S HN 0.236 nan 8.310 nan 0.000 0.494 128 V N 3.216 123.165 119.914 0.059 0.000 3.133 128 V HA 0.231 4.351 4.120 -0.000 0.000 0.305 128 V C 0.911 177.047 176.094 0.071 0.000 1.084 128 V CA -0.491 61.844 62.300 0.058 0.000 1.089 128 V CB 1.214 33.065 31.823 0.047 0.000 1.073 128 V HN 1.017 nan 8.190 nan 0.000 0.477 129 T N 4.874 119.474 114.554 0.076 0.000 2.891 129 T HA 0.247 4.597 4.350 -0.000 0.000 0.315 129 T C -1.475 173.281 174.700 0.094 0.000 1.054 129 T CA -0.660 61.500 62.100 0.099 0.000 0.958 129 T CB 1.125 70.073 68.868 0.134 0.000 1.008 129 T HN 0.613 nan 8.240 nan 0.000 0.521 130 P HA -0.025 nan 4.420 nan 0.000 0.215 130 P C 0.919 178.271 177.300 0.086 0.000 1.163 130 P CA 1.075 64.224 63.100 0.082 0.000 0.894 130 P CB 0.222 31.972 31.700 0.084 0.000 0.791 131 G N -3.032 105.837 108.800 0.116 0.000 2.753 131 G HA2 0.508 4.468 3.960 -0.000 0.000 0.303 131 G HA3 0.508 4.468 3.960 -0.000 0.000 0.303 131 G C -0.689 174.289 174.900 0.130 0.000 1.242 131 G CA -0.159 45.004 45.100 0.104 0.000 0.810 131 G HN 0.238 nan 8.290 nan 0.000 0.515 132 G N -0.978 107.878 108.800 0.092 0.000 2.527 132 G HA2 0.569 4.529 3.960 -0.000 0.000 0.248 132 G HA3 0.569 4.529 3.960 -0.000 0.000 0.248 132 G C -0.238 174.787 174.900 0.208 0.000 1.231 132 G CA 0.717 45.843 45.100 0.043 0.000 0.838 132 G HN 1.370 nan 8.290 nan 0.000 0.570 133 H N -1.697 117.455 119.070 0.137 0.000 2.981 133 H HA 0.723 5.279 4.556 -0.000 0.000 0.327 133 H C -0.144 175.268 175.328 0.140 0.000 1.342 133 H CA -0.552 55.638 56.048 0.238 0.000 1.123 133 H CB 0.783 30.588 29.762 0.071 0.000 1.851 133 H HN 0.732 nan 8.280 nan 0.000 0.531 134 A N 1.262 124.300 122.820 0.364 0.000 2.386 134 A HA 0.330 4.650 4.320 -0.000 0.000 0.248 134 A C 0.208 177.874 177.584 0.137 0.000 1.082 134 A CA -0.746 51.392 52.037 0.169 0.000 0.789 134 A CB 0.008 19.103 19.000 0.157 0.000 1.025 134 A HN 0.844 nan 8.150 nan 0.000 0.490 135 L N 1.905 123.136 121.223 0.013 0.000 2.700 135 L HA 0.341 4.681 4.340 -0.000 0.000 0.276 135 L C 0.761 177.607 176.870 -0.041 0.000 1.200 135 L CA 1.491 56.303 54.840 -0.046 0.000 0.951 135 L CB -0.709 41.317 42.059 -0.055 0.000 1.226 135 L HN 1.316 nan 8.230 nan 0.000 0.489 136 G N 4.553 113.252 108.800 -0.167 0.000 2.343 136 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.465 136 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.465 136 G C -0.373 174.270 174.900 -0.428 0.000 1.282 136 G CA -0.170 44.766 45.100 -0.275 0.000 0.996 136 G HN 0.635 nan 8.290 nan 0.000 0.521 137 W N -0.222 121.020 121.300 -0.096 0.000 2.762 137 W HA 0.131 4.791 4.660 0.000 0.000 0.265 137 W C 2.495 178.776 176.519 -0.397 0.000 1.263 137 W CA 0.628 57.638 57.345 -0.559 0.000 1.411 137 W CB -0.344 28.458 29.460 -1.097 0.000 1.065 137 W HN 0.373 nan 8.180 nan 0.000 0.609 138 M N 0.466 120.192 119.600 0.210 0.000 2.192 138 M HA -0.157 4.323 4.480 -0.000 0.000 0.259 138 M C 1.643 178.004 176.300 0.101 0.000 1.071 138 M CA 2.206 57.647 55.300 0.234 0.000 1.082 138 M CB -2.099 30.623 32.600 0.204 0.000 1.373 138 M HN -0.004 nan 8.290 nan 0.000 0.408 139 T N -3.992 110.504 114.554 -0.095 0.000 3.084 139 T HA 0.171 4.521 4.350 -0.000 0.000 0.270 139 T C 0.543 175.055 174.700 -0.313 0.000 1.008 139 T CA -0.452 61.502 62.100 -0.244 0.000 0.900 139 T CB 0.364 68.969 68.868 -0.438 0.000 1.084 139 T HN 0.238 nan 8.240 nan 0.000 0.538 140 K N 1.858 121.954 120.400 -0.506 0.000 2.436 140 K HA 0.337 4.657 4.320 -0.000 0.000 0.282 140 K C 1.260 177.749 176.600 -0.184 0.000 1.044 140 K CA 0.951 56.857 56.287 -0.634 0.000 1.028 140 K CB -0.513 31.598 32.500 -0.648 0.000 0.919 140 K HN 0.442 nan 8.250 nan 0.000 0.474 141 G N 4.585 113.352 108.800 -0.055 0.000 2.225 141 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 141 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 141 G C 0.461 175.429 174.900 0.114 0.000 1.024 141 G CA 0.412 45.544 45.100 0.053 0.000 0.784 141 G HN 0.818 nan 8.290 nan 0.000 0.507 142 I N -0.540 120.045 120.570 0.026 0.000 3.176 142 I HA 0.101 4.271 4.170 -0.000 0.000 0.275 142 I C 2.047 178.092 176.117 -0.120 0.000 1.298 142 I CA 0.563 61.798 61.300 -0.108 0.000 1.445 142 I CB 0.030 37.783 38.000 -0.411 0.000 1.075 142 I HN 0.346 nan 8.210 nan 0.000 0.482 143 L N -0.260 120.957 121.223 -0.011 0.000 2.627 143 L HA 0.118 4.458 4.340 -0.000 0.000 0.233 143 L C 0.487 177.368 176.870 0.019 0.000 1.144 143 L CA 0.104 54.964 54.840 0.033 0.000 0.892 143 L CB -0.304 41.811 42.059 0.093 0.000 1.039 143 L HN 0.162 nan 8.230 nan 0.000 0.442 144 S N -0.583 115.120 115.700 0.005 0.000 2.563 144 S HA 0.166 4.636 4.470 -0.000 0.000 0.279 144 S C 0.633 175.223 174.600 -0.015 0.000 1.155 144 S CA -0.874 57.319 58.200 -0.012 0.000 0.928 144 S CB 1.191 64.399 63.200 0.014 0.000 1.107 144 S HN 0.345 nan 8.310 nan 0.000 0.462 145 K N 2.421 122.727 120.400 -0.156 0.000 2.209 145 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 145 K C 0.481 177.052 176.600 -0.049 0.000 1.048 145 K CA 1.622 57.743 56.287 -0.278 0.000 0.940 145 K CB -0.214 31.506 32.500 -1.300 0.000 0.729 145 K HN 0.474 nan 8.250 nan 0.000 0.451 146 D N 1.240 121.641 120.400 0.003 0.000 2.224 146 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 146 D C 1.782 178.201 176.300 0.199 0.000 0.965 146 D CA 1.846 55.952 54.000 0.176 0.000 0.852 146 D CB 0.176 41.050 40.800 0.124 0.000 0.947 146 D HN 0.575 nan 8.370 nan 0.000 0.494 147 T N -2.735 111.911 114.554 0.153 0.000 3.022 147 T HA -0.029 4.321 4.350 -0.000 0.000 0.250 147 T C 0.842 175.624 174.700 0.137 0.000 1.060 147 T CA -0.512 61.676 62.100 0.147 0.000 1.013 147 T CB -0.369 68.563 68.868 0.107 0.000 0.982 147 T HN -0.096 nan 8.240 nan 0.000 0.508 148 Y N 2.530 122.813 120.300 -0.029 0.000 2.810 148 Y HA 0.104 4.654 4.550 -0.000 0.000 0.332 148 Y C 1.402 177.189 175.900 -0.188 0.000 1.243 148 Y CA -1.715 56.280 58.100 -0.175 0.000 1.537 148 Y CB 0.077 38.290 38.460 -0.412 0.000 1.265 148 Y HN 0.234 nan 8.280 nan 0.000 0.572 149 Y N 5.226 124.982 120.300 -0.908 0.000 2.096 149 Y HA -0.390 4.160 4.550 0.000 0.000 0.278 149 Y C 1.385 176.803 175.900 -0.804 0.000 1.192 149 Y CA 2.386 60.008 58.100 -0.797 0.000 1.143 149 Y CB -0.721 37.215 38.460 -0.872 0.000 0.963 149 Y HN 0.746 nan 8.280 nan 0.000 0.505 150 Y N 0.222 119.859 120.300 -1.105 0.000 2.616 150 Y HA -0.057 4.493 4.550 -0.000 0.000 0.296 150 Y C 2.640 178.216 175.900 -0.539 0.000 1.154 150 Y CA 1.149 58.751 58.100 -0.831 0.000 1.325 150 Y CB -0.506 37.519 38.460 -0.724 0.000 1.007 150 Y HN 0.149 nan 8.280 nan 0.000 0.542 151 R N -0.027 120.344 120.500 -0.215 0.000 2.066 151 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 151 R C 2.495 178.746 176.300 -0.082 0.000 1.131 151 R CA 1.466 57.676 56.100 0.184 0.000 0.955 151 R CB -0.746 29.658 30.300 0.173 0.000 0.851 151 R HN 0.412 nan 8.270 nan 0.000 0.432 152 G N 0.059 108.753 108.800 -0.176 0.000 2.418 152 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 152 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 152 G C 1.427 176.318 174.900 -0.016 0.000 1.158 152 G CA 0.830 45.908 45.100 -0.037 0.000 0.771 152 G HN 0.226 nan 8.290 nan 0.000 0.545 153 V N 0.028 119.853 119.914 -0.147 0.000 2.295 153 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 153 V C 2.470 178.696 176.094 0.220 0.000 1.049 153 V CA 1.395 63.671 62.300 -0.040 0.000 1.024 153 V CB -0.703 31.021 31.823 -0.166 0.000 0.648 153 V HN 0.363 nan 8.190 nan 0.000 0.447 154 Y N 0.038 120.390 120.300 0.086 0.000 2.181 154 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 154 Y C 2.302 178.228 175.900 0.044 0.000 1.146 154 Y CA 0.835 58.978 58.100 0.072 0.000 1.164 154 Y CB -0.836 37.756 38.460 0.220 0.000 0.982 154 Y HN 0.173 nan 8.280 nan 0.000 0.515 155 L N -0.543 120.830 121.223 0.250 0.000 2.093 155 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 155 L C 1.906 178.880 176.870 0.174 0.000 1.085 155 L CA 1.243 56.176 54.840 0.155 0.000 0.755 155 L CB -0.488 41.605 42.059 0.057 0.000 0.904 155 L HN 0.107 nan 8.230 nan 0.000 0.435 156 D N 0.386 120.907 120.400 0.201 0.000 2.178 156 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 156 D C 2.222 178.719 176.300 0.328 0.000 0.980 156 D CA 1.392 55.564 54.000 0.286 0.000 0.842 156 D CB 0.017 40.950 40.800 0.221 0.000 0.948 156 D HN 0.314 nan 8.370 nan 0.000 0.472 157 A N 0.752 123.708 122.820 0.228 0.000 1.877 157 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 157 A C 2.555 180.249 177.584 0.185 0.000 1.186 157 A CA 1.320 53.499 52.037 0.237 0.000 0.620 157 A CB -0.804 18.090 19.000 -0.177 0.000 0.822 157 A HN 0.138 nan 8.150 nan 0.000 0.443 158 V N 0.230 120.189 119.914 0.076 0.000 2.295 158 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 158 V C 2.688 178.775 176.094 -0.011 0.000 1.049 158 V CA 2.373 64.685 62.300 0.019 0.000 1.024 158 V CB -0.867 30.955 31.823 -0.001 0.000 0.648 158 V HN 0.624 nan 8.190 nan 0.000 0.447 159 R N 1.162 121.669 120.500 0.012 0.000 2.120 159 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 159 R C 2.109 178.180 176.300 -0.382 0.000 1.123 159 R CA 1.811 57.841 56.100 -0.117 0.000 0.975 159 R CB -1.064 29.256 30.300 0.034 0.000 0.866 159 R HN 0.461 nan 8.270 nan 0.000 0.446 160 A N 0.364 123.069 122.820 -0.191 0.000 1.908 160 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 160 A C 2.269 179.687 177.584 -0.277 0.000 1.181 160 A CA 1.541 53.435 52.037 -0.238 0.000 0.627 160 A CB -0.580 18.639 19.000 0.366 0.000 0.818 160 A HN 0.365 nan 8.150 nan 0.000 0.445 161 L N -0.751 120.393 121.223 -0.131 0.000 2.093 161 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 161 L C 2.550 179.275 176.870 -0.242 0.000 1.085 161 L CA 1.496 56.248 54.840 -0.145 0.000 0.755 161 L CB -0.506 41.519 42.059 -0.057 0.000 0.904 161 L HN 0.482 nan 8.230 nan 0.000 0.435 162 E N -0.613 119.433 120.200 -0.257 0.000 2.150 162 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 162 E C 2.251 178.626 176.600 -0.375 0.000 0.985 162 E CA 0.990 57.234 56.400 -0.260 0.000 0.814 162 E CB 0.015 29.593 29.700 -0.204 0.000 0.752 162 E HN 0.281 nan 8.360 nan 0.000 0.466 163 V N 1.549 121.133 119.914 -0.550 0.000 2.323 163 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 163 V C 2.216 177.633 176.094 -1.128 0.000 1.041 163 V CA 1.038 62.894 62.300 -0.740 0.000 1.025 163 V CB -0.250 31.021 31.823 -0.920 0.000 0.656 163 V HN 0.255 nan 8.190 nan 0.000 0.451 164 I N 0.703 120.652 120.570 -1.035 0.000 2.179 164 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 164 I C 2.684 178.416 176.117 -0.642 0.000 1.088 164 I CA 2.144 62.812 61.300 -1.053 0.000 1.357 164 I CB -1.340 36.367 38.000 -0.488 0.000 1.051 164 I HN 0.563 nan 8.210 nan 0.000 0.409 165 Q N 1.076 120.635 119.800 -0.403 0.000 2.226 165 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 165 Q C 2.039 177.924 176.000 -0.192 0.000 0.975 165 Q CA 2.269 57.932 55.803 -0.233 0.000 0.866 165 Q CB -0.218 28.404 28.738 -0.194 0.000 0.915 165 Q HN 0.535 nan 8.270 nan 0.000 0.440 166 S N -0.539 115.009 115.700 -0.254 0.000 2.515 166 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 166 S C 0.216 174.862 174.600 0.077 0.000 0.987 166 S CA -0.457 57.677 58.200 -0.111 0.000 0.936 166 S CB -0.210 62.914 63.200 -0.127 0.000 0.766 166 S HN 0.257 nan 8.310 nan 0.000 0.528 167 F N 3.552 123.428 119.950 -0.123 0.000 2.495 167 F HA 0.338 4.865 4.527 -0.000 0.000 0.365 167 F C -0.903 174.868 175.800 -0.049 0.000 1.090 167 F CA -3.042 54.901 58.000 -0.094 0.000 1.235 167 F CB 0.125 39.070 39.000 -0.093 0.000 1.119 167 F HN 0.045 nan 8.300 nan 0.000 0.562 168 P HA -0.201 nan 4.420 nan 0.000 0.216 168 P C 0.988 178.321 177.300 0.055 0.000 1.153 168 P CA 1.635 64.767 63.100 0.054 0.000 0.848 168 P CB -0.010 31.697 31.700 0.012 0.000 0.787 169 E N 0.508 120.759 120.200 0.085 0.000 2.516 169 E HA 0.002 4.352 4.350 -0.000 0.000 0.199 169 E C -0.003 176.687 176.600 0.149 0.000 1.069 169 E CA 0.290 56.744 56.400 0.090 0.000 0.876 169 E CB -0.421 29.386 29.700 0.178 0.000 0.843 169 E HN 0.085 nan 8.360 nan 0.000 0.530 170 V N 2.358 122.376 119.914 0.173 0.000 2.417 170 V HA 0.078 4.198 4.120 -0.000 0.000 0.291 170 V C -0.258 175.872 176.094 0.061 0.000 1.024 170 V CA -0.889 61.511 62.300 0.167 0.000 0.861 170 V CB 1.601 33.544 31.823 0.200 0.000 0.985 170 V HN 0.058 nan 8.190 nan 0.000 0.436 171 D N 4.095 124.528 120.400 0.054 0.000 2.435 171 D HA 0.046 4.686 4.640 -0.000 0.000 0.230 171 D C 1.494 177.776 176.300 -0.031 0.000 1.215 171 D CA -0.169 53.840 54.000 0.014 0.000 0.947 171 D CB 0.845 41.677 40.800 0.053 0.000 1.048 171 D HN 0.805 nan 8.370 nan 0.000 0.512 172 E N 2.811 122.924 120.200 -0.144 0.000 2.284 172 E HA -0.274 4.076 4.350 -0.000 0.000 0.200 172 E C 0.475 176.932 176.600 -0.239 0.000 1.008 172 E CA 1.167 57.430 56.400 -0.229 0.000 0.829 172 E CB -0.273 29.224 29.700 -0.339 0.000 0.744 172 E HN 0.565 nan 8.360 nan 0.000 0.491 173 H N 0.474 119.549 119.070 0.009 0.000 2.539 173 H HA 0.241 4.797 4.556 -0.000 0.000 0.267 173 H C 0.409 175.749 175.328 0.021 0.000 0.982 173 H CA 0.422 56.475 56.048 0.008 0.000 1.146 173 H CB 0.320 30.086 29.762 0.006 0.000 1.382 173 H HN 0.140 nan 8.280 nan 0.000 0.577 174 R N 0.769 121.337 120.500 0.113 0.000 2.782 174 R HA 0.350 4.690 4.340 -0.000 0.000 0.293 174 R C -0.651 175.708 176.300 0.097 0.000 1.333 174 R CA -0.119 56.047 56.100 0.110 0.000 1.479 174 R CB 0.790 31.165 30.300 0.125 0.000 1.306 174 R HN 0.028 nan 8.270 nan 0.000 0.654 175 I N 0.546 121.150 120.570 0.056 0.000 2.354 175 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 175 I C 0.615 176.738 176.117 0.010 0.000 0.989 175 I CA -0.678 60.641 61.300 0.032 0.000 1.188 175 I CB 1.971 39.968 38.000 -0.005 0.000 1.342 175 I HN 0.230 nan 8.210 nan 0.000 0.457 176 G N 5.037 113.824 108.800 -0.021 0.000 2.453 176 G HA2 0.666 4.626 3.960 -0.000 0.000 0.323 176 G HA3 0.666 4.626 3.960 -0.000 0.000 0.323 176 G C -0.869 173.980 174.900 -0.085 0.000 1.198 176 G CA -0.513 44.555 45.100 -0.053 0.000 0.959 176 G HN 0.470 nan 8.290 nan 0.000 0.482 177 V N -0.128 119.764 119.914 -0.037 0.000 2.448 177 V HA 0.842 4.962 4.120 -0.000 0.000 0.295 177 V C -0.010 176.078 176.094 -0.010 0.000 1.025 177 V CA -0.930 61.376 62.300 0.010 0.000 0.859 177 V CB 0.590 32.508 31.823 0.158 0.000 0.988 177 V HN 0.908 nan 8.190 nan 0.000 0.431 178 I N 1.300 121.832 120.570 -0.064 0.000 3.174 178 I HA 1.134 5.304 4.170 -0.000 0.000 0.313 178 I C 0.044 176.183 176.117 0.037 0.000 1.155 178 I CA -0.806 60.456 61.300 -0.064 0.000 0.977 178 I CB 2.426 40.285 38.000 -0.235 0.000 1.248 178 I HN 1.119 nan 8.210 nan 0.000 0.453 179 G N 0.580 109.409 108.800 0.048 0.000 2.340 179 G HA2 0.519 4.479 3.960 -0.000 0.000 0.300 179 G HA3 0.519 4.479 3.960 -0.000 0.000 0.300 179 G C -1.338 173.574 174.900 0.021 0.000 1.488 179 G CA -0.198 44.958 45.100 0.093 0.000 0.878 179 G HN 1.115 nan 8.290 nan 0.000 0.618 183 G N 0.616 109.513 108.800 0.161 0.000 2.432 183 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 183 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 183 G C 1.122 176.075 174.900 0.087 0.000 1.135 183 G CA 1.090 46.280 45.100 0.150 0.000 0.767 183 G HN 0.469 nan 8.290 nan 0.000 0.550 184 G N 0.810 109.638 108.800 0.047 0.000 2.421 184 G HA2 0.131 4.091 3.960 -0.000 0.000 0.217 184 G HA3 0.131 4.091 3.960 -0.000 0.000 0.217 184 G C 1.971 176.844 174.900 -0.046 0.000 1.143 184 G CA 1.343 46.437 45.100 -0.010 0.000 0.784 184 G HN 0.597 nan 8.290 nan 0.000 0.541 185 A N 0.548 123.348 122.820 -0.032 0.000 1.929 185 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 185 A C 2.381 179.785 177.584 -0.301 0.000 1.176 185 A CA 0.898 52.874 52.037 -0.103 0.000 0.628 185 A CB -0.314 18.670 19.000 -0.025 0.000 0.816 185 A HN 0.336 nan 8.150 nan 0.000 0.444 186 L N -0.826 120.175 121.223 -0.370 0.000 2.093 186 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 186 L C 3.103 179.502 176.870 -0.785 0.000 1.085 186 L CA 0.971 55.361 54.840 -0.750 0.000 0.755 186 L CB -0.607 40.829 42.059 -1.039 0.000 0.904 186 L HN 0.448 nan 8.230 nan 0.000 0.435 187 A N 0.555 123.123 122.820 -0.421 0.000 1.877 187 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 187 A C 2.201 179.695 177.584 -0.151 0.000 1.186 187 A CA 1.573 53.543 52.037 -0.112 0.000 0.620 187 A CB -0.630 18.410 19.000 0.067 0.000 0.822 187 A HN 0.328 nan 8.150 nan 0.000 0.443 188 I N -0.359 120.110 120.570 -0.168 0.000 2.179 188 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 188 I C 3.007 178.998 176.117 -0.209 0.000 1.088 188 I CA 1.016 62.231 61.300 -0.141 0.000 1.357 188 I CB -0.408 37.526 38.000 -0.109 0.000 1.051 188 I HN 0.368 nan 8.210 nan 0.000 0.409 189 A N 0.870 123.468 122.820 -0.369 0.000 1.883 189 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 189 A C 2.546 179.892 177.584 -0.398 0.000 1.186 189 A CA 2.068 53.798 52.037 -0.511 0.000 0.624 189 A CB -0.893 17.418 19.000 -1.148 0.000 0.822 189 A HN 0.447 nan 8.150 nan 0.000 0.444 190 A N -0.274 122.322 122.820 -0.374 0.000 1.902 190 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 190 A C 2.475 179.986 177.584 -0.121 0.000 1.181 190 A CA 2.096 53.999 52.037 -0.222 0.000 0.623 190 A CB -0.979 17.928 19.000 -0.154 0.000 0.818 190 A HN 1.127 nan 8.150 nan 0.000 0.443 191 A N -0.569 122.195 122.820 -0.094 0.000 2.015 191 A HA 0.273 4.593 4.320 -0.000 0.000 0.219 191 A C 2.328 179.895 177.584 -0.028 0.000 1.163 191 A CA 1.729 53.739 52.037 -0.045 0.000 0.646 191 A CB -0.642 18.342 19.000 -0.027 0.000 0.806 191 A HN 0.958 nan 8.150 nan 0.000 0.448 192 A N -0.647 122.156 122.820 -0.027 0.000 1.975 192 A HA 0.236 4.556 4.320 -0.000 0.000 0.215 192 A C 1.922 179.544 177.584 0.064 0.000 1.170 192 A CA 0.964 53.057 52.037 0.094 0.000 0.656 192 A CB -0.286 18.795 19.000 0.135 0.000 0.821 192 A HN 0.428 nan 8.150 nan 0.000 0.449 193 L N -1.032 120.151 121.223 -0.068 0.000 2.529 193 L HA 0.156 4.496 4.340 -0.000 0.000 0.223 193 L C 0.888 177.683 176.870 -0.124 0.000 1.113 193 L CA 0.413 55.173 54.840 -0.134 0.000 0.861 193 L CB 0.265 42.200 42.059 -0.207 0.000 1.012 193 L HN 0.348 nan 8.230 nan 0.000 0.461 194 S N -0.424 115.218 115.700 -0.096 0.000 2.540 194 S HA 0.258 4.728 4.470 -0.000 0.000 0.275 194 S C -0.507 174.054 174.600 -0.065 0.000 1.123 194 S CA -0.731 57.420 58.200 -0.082 0.000 0.907 194 S CB 1.544 64.704 63.200 -0.068 0.000 1.081 194 S HN 0.281 nan 8.310 nan 0.000 0.476 195 D N 3.566 123.929 120.400 -0.063 0.000 2.368 195 D HA 0.166 4.806 4.640 -0.000 0.000 0.218 195 D C 1.293 177.573 176.300 -0.032 0.000 1.112 195 D CA -0.134 53.840 54.000 -0.045 0.000 0.834 195 D CB -0.252 40.520 40.800 -0.047 0.000 0.953 195 D HN 0.540 nan 8.370 nan 0.000 0.505 196 I N -0.059 120.486 120.570 -0.042 0.000 2.252 196 I HA -0.025 4.145 4.170 -0.000 0.000 0.245 196 I C -1.213 174.888 176.117 -0.026 0.000 1.102 196 I CA 0.229 61.503 61.300 -0.043 0.000 1.385 196 I CB -1.224 36.736 38.000 -0.066 0.000 1.064 196 I HN -0.065 nan 8.210 nan 0.000 0.414 197 P HA -0.010 nan 4.420 nan 0.000 0.268 197 P C 0.280 177.580 177.300 0.000 0.000 1.205 197 P CA 0.460 63.557 63.100 -0.005 0.000 0.771 197 P CB 0.783 32.484 31.700 0.002 0.000 0.858 198 K N 2.361 122.764 120.400 0.006 0.000 2.168 198 K HA 0.083 4.403 4.320 -0.000 0.000 0.201 198 K C 0.373 176.954 176.600 -0.032 0.000 1.049 198 K CA 0.798 57.086 56.287 0.001 0.000 0.974 198 K CB 0.295 32.808 32.500 0.021 0.000 0.792 198 K HN 0.390 nan 8.250 nan 0.000 0.463 199 V N -1.262 118.642 119.914 -0.016 0.000 3.102 199 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 199 V C -0.835 175.311 176.094 0.086 0.000 1.135 199 V CA -1.041 61.270 62.300 0.018 0.000 1.022 199 V CB 2.016 33.828 31.823 -0.019 0.000 1.056 199 V HN -0.211 nan 8.190 nan 0.000 0.436 200 V N 1.877 121.873 119.914 0.135 0.000 2.531 200 V HA 0.638 4.758 4.120 -0.000 0.000 0.301 200 V C -0.602 175.488 176.094 -0.007 0.000 1.034 200 V CA -0.461 61.873 62.300 0.056 0.000 0.865 200 V CB 1.852 33.685 31.823 0.017 0.000 0.995 200 V HN 0.805 nan 8.190 nan 0.000 0.424 201 V N 3.803 123.698 119.914 -0.031 0.000 2.376 201 V HA 0.815 4.935 4.120 -0.000 0.000 0.287 201 V C 0.124 176.204 176.094 -0.022 0.000 1.015 201 V CA -0.416 61.837 62.300 -0.080 0.000 0.834 201 V CB 1.646 33.418 31.823 -0.084 0.000 1.001 201 V HN 0.997 nan 8.190 nan 0.000 0.428 202 A N 3.451 126.254 122.820 -0.028 0.000 2.311 202 A HA 0.752 5.072 4.320 -0.000 0.000 0.306 202 A C -0.861 176.617 177.584 -0.177 0.000 1.189 202 A CA -0.656 51.340 52.037 -0.068 0.000 0.791 202 A CB 0.667 19.630 19.000 -0.061 0.000 1.172 202 A HN 0.765 nan 8.150 nan 0.000 0.481 203 D N 2.402 122.614 120.400 -0.314 0.000 2.295 203 D HA 0.392 5.032 4.640 -0.000 0.000 0.248 203 D C -0.219 175.485 176.300 -0.993 0.000 1.154 203 D CA 0.402 53.920 54.000 -0.803 0.000 0.857 203 D CB 0.017 40.210 40.800 -1.013 0.000 1.117 203 D HN 0.555 nan 8.370 nan 0.000 0.468 204 Y N 0.067 120.288 120.300 -0.132 0.000 3.003 204 Y HA -0.210 4.340 4.550 0.000 0.000 0.211 204 Y C -2.116 173.838 175.900 0.090 0.000 1.192 204 Y CA -1.265 56.829 58.100 -0.011 0.000 0.795 204 Y CB -2.150 36.333 38.460 0.037 0.000 1.172 204 Y HN 0.291 nan 8.280 nan 0.000 0.420 205 P HA -0.073 nan 4.420 nan 0.000 0.264 205 P C 0.111 177.574 177.300 0.272 0.000 1.183 205 P CA 0.443 63.625 63.100 0.138 0.000 0.763 205 P CB 0.964 32.693 31.700 0.049 0.000 0.807 206 Y N 4.646 125.006 120.300 0.101 0.000 2.486 206 Y HA 0.260 4.810 4.550 -0.000 0.000 0.356 206 Y C 1.276 177.174 175.900 -0.003 0.000 1.330 206 Y CA -1.002 57.129 58.100 0.051 0.000 1.557 206 Y CB -0.037 38.420 38.460 -0.006 0.000 1.647 206 Y HN 0.262 nan 8.280 nan 0.000 0.585 207 L N 1.782 122.571 121.223 -0.723 0.000 3.833 207 L HA -0.256 4.084 4.340 -0.000 0.000 0.447 207 L C -0.347 176.164 176.870 -0.599 0.000 1.213 207 L CA 0.995 55.432 54.840 -0.672 0.000 0.801 207 L CB -2.001 39.915 42.059 -0.238 0.000 1.676 207 L HN 0.433 nan 8.230 nan 0.000 0.883 208 S N 0.406 115.826 115.700 -0.468 0.000 2.557 208 S HA 0.585 5.055 4.470 -0.000 0.000 0.291 208 S C 0.471 174.886 174.600 -0.308 0.000 1.116 208 S CA -0.202 57.822 58.200 -0.293 0.000 0.992 208 S CB 1.547 64.725 63.200 -0.037 0.000 1.028 208 S HN 0.508 nan 8.310 nan 0.000 0.484 209 N N 3.086 121.657 118.700 -0.214 0.000 2.714 209 N HA -0.174 4.566 4.740 -0.000 0.000 0.253 209 N C 0.146 175.601 175.510 -0.091 0.000 1.024 209 N CA 0.806 53.807 53.050 -0.082 0.000 0.726 209 N CB -1.841 36.664 38.487 0.029 0.000 0.908 209 N HN 0.595 nan 8.380 nan 0.000 0.542 210 F N 0.510 120.483 119.950 0.037 0.000 2.085 210 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 210 F C 2.168 178.047 175.800 0.131 0.000 1.096 210 F CA 2.197 60.249 58.000 0.087 0.000 1.227 210 F CB -0.352 38.800 39.000 0.254 0.000 0.983 210 F HN 0.402 nan 8.300 nan 0.000 0.482 211 E N -0.671 119.670 120.200 0.234 0.000 2.209 211 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 211 E C 2.278 178.854 176.600 -0.040 0.000 0.993 211 E CA 1.049 57.380 56.400 -0.115 0.000 0.819 211 E CB -0.206 29.282 29.700 -0.353 0.000 0.745 211 E HN 0.393 nan 8.360 nan 0.000 0.477 212 R N 0.316 120.815 120.500 -0.002 0.000 2.128 212 R HA 0.075 4.415 4.340 -0.000 0.000 0.211 212 R C 2.282 178.553 176.300 -0.049 0.000 1.067 212 R CA 0.840 56.933 56.100 -0.012 0.000 1.010 212 R CB -0.042 30.277 30.300 0.031 0.000 0.922 212 R HN 0.106 nan 8.270 nan 0.000 0.457 213 A N 1.248 123.977 122.820 -0.152 0.000 1.903 213 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 213 A C 2.147 179.635 177.584 -0.160 0.000 1.191 213 A CA 2.141 53.947 52.037 -0.384 0.000 0.638 213 A CB -1.046 17.225 19.000 -1.215 0.000 0.823 213 A HN 0.340 nan 8.150 nan 0.000 0.451 214 V N -2.698 117.228 119.914 0.020 0.000 2.867 214 V HA -0.137 3.983 4.120 -0.000 0.000 0.260 214 V C 1.107 177.288 176.094 0.145 0.000 1.099 214 V CA 2.406 64.808 62.300 0.170 0.000 1.122 214 V CB -0.636 31.402 31.823 0.359 0.000 0.708 214 V HN 0.420 nan 8.190 nan 0.000 0.490 215 D N -0.462 119.992 120.400 0.090 0.000 2.389 215 D HA 0.216 4.856 4.640 -0.000 0.000 0.206 215 D C 1.811 178.149 176.300 0.062 0.000 1.055 215 D CA 0.768 54.812 54.000 0.073 0.000 0.856 215 D CB 1.338 42.162 40.800 0.041 0.000 0.957 215 D HN 0.507 nan 8.370 nan 0.000 0.509 216 V N 0.442 120.392 119.914 0.060 0.000 3.219 216 V HA 0.275 4.395 4.120 -0.000 0.000 0.240 216 V C 1.073 177.280 176.094 0.189 0.000 1.222 216 V CA 0.152 62.514 62.300 0.104 0.000 1.181 216 V CB 0.100 31.950 31.823 0.044 0.000 0.941 216 V HN 0.084 nan 8.190 nan 0.000 0.471 217 A N 0.392 123.303 122.820 0.152 0.000 2.555 217 A HA 0.265 4.585 4.320 -0.000 0.000 0.233 217 A C 0.669 178.330 177.584 0.128 0.000 1.060 217 A CA 0.660 52.811 52.037 0.191 0.000 0.759 217 A CB 0.018 19.173 19.000 0.259 0.000 0.995 217 A HN 0.458 nan 8.150 nan 0.000 0.506 218 L N 0.423 121.679 121.223 0.055 0.000 2.858 218 L HA 0.282 4.622 4.340 -0.000 0.000 0.251 218 L C 0.572 177.437 176.870 -0.008 0.000 1.149 218 L CA 0.323 55.159 54.840 -0.007 0.000 0.955 218 L CB 0.048 42.033 42.059 -0.122 0.000 1.289 218 L HN 0.802 nan 8.230 nan 0.000 0.542 219 E N -0.760 119.448 120.200 0.014 0.000 2.446 219 E HA 0.330 4.680 4.350 -0.000 0.000 0.276 219 E C -0.859 175.759 176.600 0.029 0.000 0.969 219 E CA -0.910 55.492 56.400 0.003 0.000 0.800 219 E CB 1.664 31.339 29.700 -0.041 0.000 1.341 219 E HN -0.100 nan 8.360 nan 0.000 0.460 220 Q N 1.369 121.177 119.800 0.012 0.000 2.524 220 Q HA 0.097 4.437 4.340 -0.000 0.000 0.246 220 Q C -1.714 174.225 176.000 -0.102 0.000 1.063 220 Q CA -0.986 54.819 55.803 0.003 0.000 0.945 220 Q CB 0.133 28.887 28.738 0.026 0.000 1.292 220 Q HN 0.361 nan 8.270 nan 0.000 0.518 221 P HA 0.061 nan 4.420 nan 0.000 0.274 221 P C 0.370 177.695 177.300 0.042 0.000 1.352 221 P CA 0.220 63.220 63.100 -0.168 0.000 0.947 221 P CB 0.236 31.559 31.700 -0.628 0.000 1.437 222 Y N 1.179 121.585 120.300 0.177 0.000 2.224 222 Y HA -0.088 4.462 4.550 -0.000 0.000 0.289 222 Y C 2.302 178.287 175.900 0.142 0.000 1.146 222 Y CA 1.179 59.421 58.100 0.237 0.000 1.182 222 Y CB -1.230 37.380 38.460 0.250 0.000 0.983 222 Y HN -0.138 nan 8.280 nan 0.000 0.524 223 L N -0.190 121.195 121.223 0.270 0.000 2.549 223 L HA -0.190 4.150 4.340 -0.000 0.000 0.230 223 L C 1.945 178.881 176.870 0.110 0.000 1.162 223 L CA 0.945 55.886 54.840 0.169 0.000 0.834 223 L CB -0.506 41.629 42.059 0.127 0.000 0.947 223 L HN 0.297 nan 8.230 nan 0.000 0.452 224 E N 0.569 120.832 120.200 0.105 0.000 2.150 224 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 224 E C 2.262 178.864 176.600 0.004 0.000 0.985 224 E CA 0.945 57.383 56.400 0.064 0.000 0.814 224 E CB 0.025 29.769 29.700 0.073 0.000 0.752 224 E HN 0.560 nan 8.360 nan 0.000 0.466 225 I N 1.282 121.831 120.570 -0.034 0.000 2.252 225 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 225 I C 1.713 177.596 176.117 -0.390 0.000 1.102 225 I CA 0.912 62.038 61.300 -0.289 0.000 1.385 225 I CB -0.279 37.584 38.000 -0.228 0.000 1.064 225 I HN 0.069 nan 8.210 nan 0.000 0.414 226 N N 0.687 119.346 118.700 -0.069 0.000 2.084 226 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 226 N C 1.937 177.475 175.510 0.046 0.000 1.030 226 N CA 1.584 54.675 53.050 0.069 0.000 0.849 226 N CB -0.362 38.208 38.487 0.139 0.000 1.012 226 N HN 0.126 nan 8.380 nan 0.000 0.423 227 S N -0.309 115.412 115.700 0.033 0.000 2.400 227 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 227 S C 1.652 176.268 174.600 0.028 0.000 1.025 227 S CA 0.806 59.029 58.200 0.039 0.000 0.993 227 S CB -0.426 62.800 63.200 0.043 0.000 0.808 227 S HN 0.440 nan 8.310 nan 0.000 0.478 228 Y N 1.577 121.782 120.300 -0.158 0.000 2.133 228 Y HA -0.140 4.410 4.550 0.000 0.000 0.287 228 Y C 1.731 177.589 175.900 -0.070 0.000 1.134 228 Y CA 1.372 59.365 58.100 -0.178 0.000 1.133 228 Y CB -0.531 37.717 38.460 -0.352 0.000 0.987 228 Y HN 0.178 nan 8.280 nan 0.000 0.502 229 F N 0.436 120.397 119.950 0.018 0.000 2.216 229 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 229 F C 2.405 178.154 175.800 -0.085 0.000 1.085 229 F CA 1.266 59.226 58.000 -0.067 0.000 1.326 229 F CB -0.997 38.034 39.000 0.052 0.000 1.027 229 F HN 0.007 nan 8.300 nan 0.000 0.497 230 R N 0.052 120.623 120.500 0.118 0.000 2.081 230 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 230 R C 2.128 178.424 176.300 -0.007 0.000 1.131 230 R CA 1.285 57.420 56.100 0.059 0.000 0.960 230 R CB -0.277 30.052 30.300 0.049 0.000 0.856 230 R HN 0.221 nan 8.270 nan 0.000 0.436 231 R N -0.127 120.333 120.500 -0.066 0.000 2.275 231 R HA 0.044 4.384 4.340 -0.000 0.000 0.199 231 R C -0.208 175.999 176.300 -0.155 0.000 0.989 231 R CA 0.516 56.553 56.100 -0.106 0.000 1.016 231 R CB 0.152 30.383 30.300 -0.115 0.000 0.918 231 R HN 0.141 nan 8.270 nan 0.000 0.473 232 N N -0.605 117.976 118.700 -0.198 0.000 2.727 232 N HA 0.008 4.748 4.740 -0.000 0.000 0.252 232 N C -0.006 175.461 175.510 -0.071 0.000 1.283 232 N CA -0.178 52.760 53.050 -0.186 0.000 0.782 232 N CB 1.750 40.008 38.487 -0.383 0.000 1.199 232 N HN -0.044 nan 8.380 nan 0.000 0.520 233 S N -0.771 114.906 115.700 -0.038 0.000 2.474 233 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 233 S C 0.789 175.375 174.600 -0.023 0.000 0.997 233 S CA 0.232 58.423 58.200 -0.016 0.000 0.949 233 S CB -0.118 63.075 63.200 -0.012 0.000 0.766 233 S HN 0.469 nan 8.310 nan 0.000 0.517 234 D N 3.684 124.071 120.400 -0.023 0.000 2.554 234 D HA 0.073 4.713 4.640 -0.000 0.000 0.251 234 D C -1.497 174.789 176.300 -0.024 0.000 1.213 234 D CA -1.506 52.485 54.000 -0.016 0.000 0.900 234 D CB 0.955 41.753 40.800 -0.003 0.000 1.135 234 D HN 0.080 nan 8.370 nan 0.000 0.522 235 P HA -0.177 nan 4.420 nan 0.000 0.216 235 P C 1.082 178.361 177.300 -0.036 0.000 1.154 235 P CA 1.567 64.638 63.100 -0.049 0.000 0.865 235 P CB 0.205 31.885 31.700 -0.034 0.000 0.789 236 K N -0.786 119.609 120.400 -0.008 0.000 2.209 236 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 236 K C 1.862 178.483 176.600 0.034 0.000 1.048 236 K CA 0.906 57.200 56.287 0.011 0.000 0.940 236 K CB -0.627 31.884 32.500 0.017 0.000 0.729 236 K HN 0.039 nan 8.250 nan 0.000 0.451 237 V N 1.270 121.210 119.914 0.043 0.000 2.358 237 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 237 V C 2.220 178.406 176.094 0.154 0.000 1.047 237 V CA 1.701 64.074 62.300 0.121 0.000 1.035 237 V CB -0.280 31.621 31.823 0.131 0.000 0.658 237 V HN 0.367 nan 8.190 nan 0.000 0.452 238 E N -0.011 120.166 120.200 -0.039 0.000 2.047 238 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 238 E C 2.225 178.827 176.600 0.004 0.000 0.987 238 E CA 1.440 57.648 56.400 -0.319 0.000 0.799 238 E CB -0.017 29.281 29.700 -0.671 0.000 0.752 238 E HN 0.695 nan 8.360 nan 0.000 0.449 239 E N 0.339 120.563 120.200 0.040 0.000 2.058 239 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 239 E C 2.095 178.764 176.600 0.114 0.000 0.997 239 E CA 1.168 57.627 56.400 0.099 0.000 0.801 239 E CB -0.035 29.692 29.700 0.045 0.000 0.746 239 E HN -0.044 nan 8.360 nan 0.000 0.450 240 K N 1.177 121.628 120.400 0.085 0.000 2.009 240 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 240 K C 1.913 178.547 176.600 0.057 0.000 1.049 240 K CA 1.560 57.892 56.287 0.074 0.000 0.929 240 K CB -0.591 31.954 32.500 0.076 0.000 0.714 240 K HN 0.117 nan 8.250 nan 0.000 0.440 241 A N -0.181 122.681 122.820 0.070 0.000 1.873 241 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 241 A C 2.271 179.758 177.584 -0.162 0.000 1.193 241 A CA 1.876 53.879 52.037 -0.057 0.000 0.629 241 A CB -1.087 17.969 19.000 0.093 0.000 0.826 241 A HN 0.402 nan 8.150 nan 0.000 0.447 242 F N -0.308 119.682 119.950 0.067 0.000 2.293 242 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 242 F C 2.405 178.177 175.800 -0.047 0.000 1.086 242 F CA 1.408 59.411 58.000 0.005 0.000 1.375 242 F CB 0.004 39.026 39.000 0.038 0.000 1.045 242 F HN 0.416 nan 8.300 nan 0.000 0.516 243 E N 0.064 120.342 120.200 0.131 0.000 2.047 243 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 243 E C 1.988 178.630 176.600 0.069 0.000 0.987 243 E CA 1.795 58.233 56.400 0.063 0.000 0.799 243 E CB -0.080 29.667 29.700 0.078 0.000 0.752 243 E HN 0.246 nan 8.360 nan 0.000 0.449 244 T N 1.805 116.386 114.554 0.043 0.000 2.652 244 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 244 T C 1.948 176.685 174.700 0.060 0.000 1.039 244 T CA 1.391 63.517 62.100 0.043 0.000 1.153 244 T CB -0.310 68.450 68.868 -0.181 0.000 0.863 244 T HN 0.160 nan 8.240 nan 0.000 0.428 245 L N 1.658 122.755 121.223 -0.210 0.000 2.127 245 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 245 L C 2.908 179.846 176.870 0.113 0.000 1.089 245 L CA 1.477 56.130 54.840 -0.312 0.000 0.757 245 L CB -0.843 40.758 42.059 -0.764 0.000 0.899 245 L HN 0.416 nan 8.230 nan 0.000 0.434 246 S N -0.843 114.894 115.700 0.062 0.000 2.400 246 S HA -0.250 4.220 4.470 -0.000 0.000 0.232 246 S C 1.828 176.434 174.600 0.011 0.000 1.025 246 S CA 1.138 59.337 58.200 -0.003 0.000 0.993 246 S CB -0.843 62.229 63.200 -0.213 0.000 0.808 246 S HN 0.436 nan 8.310 nan 0.000 0.478 247 Y N 0.670 121.003 120.300 0.055 0.000 2.574 247 Y HA 0.191 4.741 4.550 -0.000 0.000 0.294 247 Y C 1.160 177.084 175.900 0.040 0.000 1.142 247 Y CA 0.451 58.529 58.100 -0.035 0.000 1.314 247 Y CB -0.402 37.498 38.460 -0.933 0.000 0.991 247 Y HN 0.354 nan 8.280 nan 0.000 0.555 248 F N -1.931 118.385 119.950 0.610 0.000 2.746 248 F HA 0.164 4.691 4.527 -0.000 0.000 0.320 248 F C 0.537 176.705 175.800 0.613 0.000 1.097 248 F CA -0.773 57.618 58.000 0.653 0.000 1.195 248 F CB 0.322 39.564 39.000 0.403 0.000 1.056 248 F HN -0.234 nan 8.300 nan 0.000 0.562 249 D N 1.990 122.774 120.400 0.641 0.000 2.383 249 D HA 0.067 4.707 4.640 -0.000 0.000 0.252 249 D C 1.423 177.803 176.300 0.134 0.000 1.166 249 D CA 0.282 54.518 54.000 0.393 0.000 0.879 249 D CB 1.107 42.096 40.800 0.315 0.000 1.164 249 D HN 0.195 nan 8.370 nan 0.000 0.462 250 L N 4.502 125.747 121.223 0.037 0.000 2.189 250 L HA -0.208 4.132 4.340 -0.000 0.000 0.214 250 L C 2.291 179.093 176.870 -0.113 0.000 1.097 250 L CA 0.918 55.739 54.840 -0.031 0.000 0.764 250 L CB -0.509 41.528 42.059 -0.037 0.000 0.900 250 L HN 0.631 nan 8.230 nan 0.000 0.436 251 I N -3.153 117.320 120.570 -0.161 0.000 2.756 251 I HA -0.154 4.016 4.170 -0.000 0.000 0.262 251 I C 1.734 177.505 176.117 -0.575 0.000 1.225 251 I CA 1.240 62.335 61.300 -0.342 0.000 1.472 251 I CB -0.347 37.440 38.000 -0.354 0.000 1.094 251 I HN 0.235 nan 8.210 nan 0.000 0.454 252 N N 1.060 119.482 118.700 -0.464 0.000 2.415 252 N HA 0.193 4.933 4.740 -0.000 0.000 0.174 252 N C 1.779 176.875 175.510 -0.690 0.000 1.048 252 N CA 0.744 53.360 53.050 -0.723 0.000 0.895 252 N CB 0.361 38.286 38.487 -0.938 0.000 1.036 252 N HN 0.406 nan 8.380 nan 0.000 0.449 253 L N 0.476 121.496 121.223 -0.339 0.000 2.298 253 L HA 0.228 4.568 4.340 -0.000 0.000 0.209 253 L C 2.332 179.071 176.870 -0.218 0.000 1.084 253 L CA 0.265 54.941 54.840 -0.272 0.000 0.816 253 L CB -0.267 41.746 42.059 -0.076 0.000 0.967 253 L HN -0.009 nan 8.230 nan 0.000 0.460 254 A N 0.854 123.571 122.820 -0.171 0.000 1.903 254 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 254 A C 2.333 179.880 177.584 -0.061 0.000 1.191 254 A CA 2.038 54.022 52.037 -0.089 0.000 0.638 254 A CB -1.434 17.534 19.000 -0.054 0.000 0.823 254 A HN 0.442 nan 8.150 nan 0.000 0.451 255 G N -2.425 106.299 108.800 -0.126 0.000 2.516 255 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.221 255 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.221 255 G C 1.120 176.101 174.900 0.135 0.000 1.107 255 G CA 0.923 45.996 45.100 -0.046 0.000 0.747 255 G HN 0.632 nan 8.290 nan 0.000 0.567 256 W N 0.217 121.509 121.300 -0.014 0.000 2.942 256 W HA 0.334 4.994 4.660 0.000 0.000 0.263 256 W C 0.596 177.094 176.519 -0.036 0.000 1.296 256 W CA -1.101 56.236 57.345 -0.015 0.000 1.504 256 W CB -0.608 28.846 29.460 -0.010 0.000 1.096 256 W HN -0.181 nan 8.180 nan 0.000 0.639 257 V N 3.351 123.363 119.914 0.164 0.000 2.485 257 V HA -0.047 4.073 4.120 -0.000 0.000 0.287 257 V C 1.160 177.285 176.094 0.051 0.000 1.022 257 V CA 0.551 62.895 62.300 0.072 0.000 1.067 257 V CB 0.783 32.620 31.823 0.024 0.000 0.967 257 V HN -0.093 nan 8.190 nan 0.000 0.479 258 K N 2.649 123.069 120.400 0.033 0.000 2.380 258 K HA 0.213 4.533 4.320 -0.000 0.000 0.198 258 K C 0.499 177.104 176.600 0.008 0.000 1.070 258 K CA 0.009 56.307 56.287 0.019 0.000 1.040 258 K CB 0.532 33.039 32.500 0.012 0.000 0.903 258 K HN 0.664 nan 8.250 nan 0.000 0.549 259 Q N 1.224 121.027 119.800 0.005 0.000 2.354 259 Q HA 0.211 4.551 4.340 -0.000 0.000 0.244 259 Q C -2.513 173.491 176.000 0.007 0.000 0.969 259 Q CA -1.798 54.003 55.803 -0.003 0.000 0.885 259 Q CB 0.145 28.882 28.738 -0.002 0.000 1.241 259 Q HN -0.133 nan 8.270 nan 0.000 0.461 260 P HA 0.019 nan 4.420 nan 0.000 0.267 260 P C -1.019 176.382 177.300 0.167 0.000 1.205 260 P CA 0.254 63.379 63.100 0.041 0.000 0.765 260 P CB 0.736 32.340 31.700 -0.160 0.000 0.828 261 T N 4.072 118.704 114.554 0.130 0.000 2.841 261 T HA 0.534 4.884 4.350 -0.000 0.000 0.283 261 T C -0.816 173.820 174.700 -0.107 0.000 1.000 261 T CA -0.375 61.744 62.100 0.032 0.000 0.977 261 T CB 0.769 69.650 68.868 0.020 0.000 0.979 261 T HN 0.110 nan 8.240 nan 0.000 0.446 262 L N 4.046 125.048 121.223 -0.369 0.000 2.349 262 L HA 0.733 5.073 4.340 -0.000 0.000 0.278 262 L C -1.070 175.730 176.870 -0.117 0.000 0.996 262 L CA -0.385 54.202 54.840 -0.423 0.000 0.825 262 L CB 1.024 42.434 42.059 -1.082 0.000 1.243 262 L HN 0.690 nan 8.230 nan 0.000 0.412 263 M N 3.787 123.348 119.600 -0.064 0.000 2.602 263 M HA 0.854 5.334 4.480 -0.000 0.000 0.312 263 M C -0.667 175.411 176.300 -0.369 0.000 1.181 263 M CA -0.637 54.569 55.300 -0.157 0.000 0.910 263 M CB 2.337 34.840 32.600 -0.161 0.000 1.723 263 M HN 0.729 nan 8.290 nan 0.000 0.459 264 A N 1.901 124.324 122.820 -0.662 0.000 2.423 264 A HA 0.978 5.298 4.320 -0.000 0.000 0.304 264 A C -1.647 175.733 177.584 -0.341 0.000 1.104 264 A CA -0.586 50.956 52.037 -0.825 0.000 0.757 264 A CB 1.721 19.581 19.000 -1.900 0.000 1.313 264 A HN 0.745 nan 8.150 nan 0.000 0.423 265 I N 0.164 120.661 120.570 -0.123 0.000 2.715 265 I HA 0.566 4.736 4.170 -0.000 0.000 0.288 265 I C -0.039 176.178 176.117 0.167 0.000 1.371 265 I CA 0.073 61.411 61.300 0.063 0.000 1.056 265 I CB 1.684 39.658 38.000 -0.042 0.000 1.339 265 I HN 0.913 nan 8.210 nan 0.000 0.425 266 G N 6.639 115.568 108.800 0.215 0.000 2.338 266 G HA2 0.475 4.435 3.960 -0.000 0.000 0.298 266 G HA3 0.475 4.435 3.960 -0.000 0.000 0.298 266 G C 0.538 175.560 174.900 0.202 0.000 1.140 266 G CA -0.557 44.689 45.100 0.244 0.000 0.860 266 G HN 0.746 nan 8.290 nan 0.000 0.470 267 L N 2.256 123.579 121.223 0.167 0.000 2.465 267 L HA 0.061 4.401 4.340 -0.000 0.000 0.224 267 L C 1.923 178.908 176.870 0.193 0.000 1.145 267 L CA 0.791 55.706 54.840 0.125 0.000 0.834 267 L CB -0.179 41.898 42.059 0.030 0.000 0.944 267 L HN 0.755 nan 8.230 nan 0.000 0.451 268 I N -4.505 116.192 120.570 0.211 0.000 3.889 268 I HA 0.234 4.404 4.170 -0.000 0.000 0.332 268 I C 0.184 176.429 176.117 0.212 0.000 1.493 268 I CA -0.477 60.974 61.300 0.251 0.000 1.158 268 I CB -0.014 38.062 38.000 0.127 0.000 1.117 268 I HN -0.105 nan 8.210 nan 0.000 0.411 269 D N 2.870 123.429 120.400 0.265 0.000 2.358 269 D HA 0.062 4.702 4.640 -0.000 0.000 0.258 269 D C 0.508 176.931 176.300 0.206 0.000 1.223 269 D CA 0.319 54.431 54.000 0.186 0.000 0.886 269 D CB 1.285 42.197 40.800 0.186 0.000 1.120 269 D HN 0.355 nan 8.370 nan 0.000 0.482 270 K N 3.090 123.476 120.400 -0.024 0.000 2.354 270 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 270 K C 1.633 178.220 176.600 -0.022 0.000 1.038 270 K CA 0.050 56.237 56.287 -0.166 0.000 1.052 270 K CB 0.802 33.093 32.500 -0.348 0.000 0.861 270 K HN 0.451 nan 8.250 nan 0.000 0.535 271 I N 0.744 121.269 120.570 -0.075 0.000 2.339 271 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 271 I C 0.680 176.808 176.117 0.018 0.000 1.096 271 I CA 0.840 62.023 61.300 -0.194 0.000 1.408 271 I CB 0.184 37.759 38.000 -0.707 0.000 1.092 271 I HN 0.044 nan 8.210 nan 0.000 0.423 272 T N -0.232 114.384 114.554 0.102 0.000 3.155 272 T HA 0.416 4.766 4.350 -0.000 0.000 0.384 272 T C -2.594 172.321 174.700 0.358 0.000 1.351 272 T CA -2.095 60.232 62.100 0.379 0.000 1.198 272 T CB 0.669 69.811 68.868 0.457 0.000 1.106 272 T HN -0.196 nan 8.240 nan 0.000 0.564 273 P HA 0.063 nan 4.420 nan 0.000 0.263 273 P C -1.742 175.691 177.300 0.222 0.000 1.175 273 P CA -0.876 62.417 63.100 0.321 0.000 0.761 273 P CB 0.229 32.068 31.700 0.232 0.000 0.794 274 P HA -0.281 nan 4.420 nan 0.000 0.217 274 P C 1.546 179.014 177.300 0.279 0.000 1.151 274 P CA 2.082 65.319 63.100 0.228 0.000 0.849 274 P CB -0.289 31.476 31.700 0.109 0.000 0.787 275 S N -1.292 114.437 115.700 0.048 0.000 2.382 275 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 275 S C 1.985 176.744 174.600 0.265 0.000 1.027 275 S CA 2.057 60.270 58.200 0.022 0.000 0.991 275 S CB -2.145 60.854 63.200 -0.334 0.000 0.823 275 S HN 0.319 nan 8.310 nan 0.000 0.469 276 T N 0.078 114.751 114.554 0.198 0.000 2.821 276 T HA 0.052 4.402 4.350 -0.000 0.000 0.267 276 T C 1.793 176.631 174.700 0.229 0.000 1.046 276 T CA 1.083 63.304 62.100 0.201 0.000 1.139 276 T CB -0.901 68.040 68.868 0.122 0.000 0.871 276 T HN 0.252 nan 8.240 nan 0.000 0.454 277 V N 0.263 120.329 119.914 0.253 0.000 2.379 277 V HA 0.039 4.159 4.120 -0.000 0.000 0.245 277 V C 2.340 178.542 176.094 0.180 0.000 1.044 277 V CA 1.302 63.717 62.300 0.191 0.000 1.036 277 V CB -0.927 30.991 31.823 0.159 0.000 0.664 277 V HN 0.355 nan 8.190 nan 0.000 0.453 278 F N 0.873 120.905 119.950 0.136 0.000 2.216 278 F HA -0.120 4.407 4.527 0.000 0.000 0.300 278 F C 2.401 178.304 175.800 0.171 0.000 1.085 278 F CA 1.311 59.407 58.000 0.160 0.000 1.326 278 F CB -0.626 38.460 39.000 0.143 0.000 1.027 278 F HN 0.089 nan 8.300 nan 0.000 0.497 279 A N -0.169 122.868 122.820 0.361 0.000 1.902 279 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 279 A C 2.394 180.064 177.584 0.143 0.000 1.181 279 A CA 1.790 53.913 52.037 0.143 0.000 0.623 279 A CB -1.236 17.851 19.000 0.144 0.000 0.818 279 A HN 0.313 nan 8.150 nan 0.000 0.443 280 A N -1.686 121.221 122.820 0.146 0.000 1.897 280 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 280 A C 2.140 179.777 177.584 0.089 0.000 1.181 280 A CA 1.537 53.636 52.037 0.102 0.000 0.620 280 A CB -0.800 18.241 19.000 0.067 0.000 0.821 280 A HN 0.692 nan 8.150 nan 0.000 0.443 281 Y N 1.630 121.910 120.300 -0.032 0.000 2.181 281 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 281 Y C 1.900 177.762 175.900 -0.064 0.000 1.146 281 Y CA 2.126 60.178 58.100 -0.081 0.000 1.164 281 Y CB -0.202 38.147 38.460 -0.185 0.000 0.982 281 Y HN 0.323 nan 8.280 nan 0.000 0.515 282 N N -0.929 117.722 118.700 -0.081 0.000 2.512 282 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 282 N C 1.001 176.309 175.510 -0.338 0.000 1.073 282 N CA 0.918 53.831 53.050 -0.229 0.000 0.911 282 N CB -0.360 38.047 38.487 -0.133 0.000 0.964 282 N HN 0.528 nan 8.380 nan 0.000 0.447 283 H N -0.082 118.889 119.070 -0.166 0.000 2.539 283 H HA 0.248 4.804 4.556 -0.000 0.000 0.269 283 H C 0.385 175.612 175.328 -0.169 0.000 0.980 283 H CA -0.088 55.862 56.048 -0.165 0.000 1.152 283 H CB 0.707 30.371 29.762 -0.163 0.000 1.407 283 H HN 0.096 nan 8.280 nan 0.000 0.564 284 L N 1.287 122.431 121.223 -0.132 0.000 2.371 284 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 284 L C 0.280 177.059 176.870 -0.152 0.000 1.124 284 L CA 0.186 54.939 54.840 -0.144 0.000 0.816 284 L CB 0.987 42.916 42.059 -0.217 0.000 1.129 284 L HN 0.039 nan 8.230 nan 0.000 0.448 285 E N 1.924 122.074 120.200 -0.083 0.000 3.132 285 E HA 0.300 4.650 4.350 -0.000 0.000 0.241 285 E C -0.882 175.697 176.600 -0.035 0.000 1.196 285 E CA -0.141 56.221 56.400 -0.062 0.000 0.869 285 E CB 1.692 31.376 29.700 -0.028 0.000 1.387 285 E HN 0.563 nan 8.360 nan 0.000 0.393 286 T N -0.083 114.442 114.554 -0.048 0.000 2.693 286 T HA 0.096 4.446 4.350 -0.000 0.000 0.304 286 T C -1.564 173.131 174.700 -0.008 0.000 1.471 286 T CA -0.791 61.299 62.100 -0.016 0.000 0.993 286 T CB 1.270 70.134 68.868 -0.007 0.000 1.554 286 T HN 0.039 nan 8.240 nan 0.000 0.496 287 D N 2.854 123.269 120.400 0.024 0.000 2.363 287 D HA 0.307 4.947 4.640 -0.000 0.000 0.263 287 D C 0.148 176.496 176.300 0.081 0.000 1.258 287 D CA 0.414 54.449 54.000 0.058 0.000 0.907 287 D CB 0.502 41.351 40.800 0.083 0.000 1.107 287 D HN 0.571 nan 8.370 nan 0.000 0.495 288 K N 0.655 121.103 120.400 0.080 0.000 2.444 288 K HA 0.721 5.041 4.320 -0.000 0.000 0.252 288 K C -1.326 175.410 176.600 0.227 0.000 0.993 288 K CA -0.995 55.369 56.287 0.129 0.000 0.847 288 K CB 2.525 35.031 32.500 0.010 0.000 1.340 288 K HN -0.016 nan 8.250 nan 0.000 0.446 289 D N 1.032 121.593 120.400 0.268 0.000 2.966 289 D HA 0.270 4.910 4.640 -0.000 0.000 0.222 289 D C -2.121 174.147 176.300 -0.052 0.000 1.292 289 D CA -0.551 53.540 54.000 0.152 0.000 0.907 289 D CB 1.784 42.643 40.800 0.097 0.000 1.621 289 D HN 0.486 nan 8.370 nan 0.000 0.557 290 L N 3.553 124.532 121.223 -0.405 0.000 2.294 290 L HA 0.532 4.872 4.340 -0.000 0.000 0.283 290 L C -0.905 175.682 176.870 -0.471 0.000 1.015 290 L CA -0.511 53.883 54.840 -0.744 0.000 0.831 290 L CB 0.904 41.961 42.059 -1.669 0.000 1.217 290 L HN 0.163 nan 8.230 nan 0.000 0.420 291 K N 4.720 124.912 120.400 -0.346 0.000 2.312 291 K HA 0.388 4.708 4.320 -0.000 0.000 0.287 291 K C -0.946 175.289 176.600 -0.608 0.000 1.062 291 K CA -0.295 55.766 56.287 -0.376 0.000 0.934 291 K CB 1.433 33.913 32.500 -0.033 0.000 1.027 291 K HN 0.434 nan 8.250 nan 0.000 0.478 292 V N 5.121 124.648 119.914 -0.644 0.000 2.370 292 V HA 0.245 4.365 4.120 -0.000 0.000 0.283 292 V C -0.831 174.894 176.094 -0.616 0.000 1.023 292 V CA -0.822 61.200 62.300 -0.463 0.000 0.857 292 V CB 0.343 32.058 31.823 -0.180 0.000 0.985 292 V HN 0.486 nan 8.190 nan 0.000 0.443 293 Y N 4.395 124.698 120.300 0.004 0.000 2.464 293 Y HA 0.440 4.990 4.550 -0.000 0.000 0.326 293 Y C 1.146 177.101 175.900 0.091 0.000 0.969 293 Y CA -0.930 57.216 58.100 0.076 0.000 1.270 293 Y CB 1.138 39.636 38.460 0.063 0.000 1.103 293 Y HN 0.601 nan 8.280 nan 0.000 0.491 294 R N 1.590 122.121 120.500 0.053 0.000 2.096 294 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 294 R C 0.350 176.485 176.300 -0.274 0.000 1.139 294 R CA 2.040 58.002 56.100 -0.230 0.000 0.952 294 R CB -0.586 29.364 30.300 -0.584 0.000 0.854 294 R HN 0.680 nan 8.270 nan 0.000 0.436 295 Y N -1.128 119.304 120.300 0.219 0.000 2.470 295 Y HA 0.299 4.849 4.550 -0.000 0.000 0.284 295 Y C -0.317 175.491 175.900 -0.154 0.000 1.188 295 Y CA -0.486 57.633 58.100 0.032 0.000 1.269 295 Y CB -0.037 38.389 38.460 -0.057 0.000 1.094 295 Y HN -0.118 nan 8.280 nan 0.000 0.518 296 F N -1.136 118.908 119.950 0.158 0.000 2.598 296 F HA 0.741 5.268 4.527 0.000 0.000 0.327 296 F C 0.907 176.746 175.800 0.066 0.000 1.057 296 F CA -1.084 56.975 58.000 0.098 0.000 0.957 296 F CB 1.362 40.393 39.000 0.051 0.000 1.278 296 F HN -0.121 nan 8.300 nan 0.000 0.484 297 G N -1.177 107.746 108.800 0.206 0.000 3.264 297 G HA2 0.179 4.139 3.960 -0.000 0.000 0.168 297 G HA3 0.179 4.139 3.960 -0.000 0.000 0.168 297 G C -1.374 173.499 174.900 -0.045 0.000 1.145 297 G CA -0.453 44.705 45.100 0.097 0.000 0.855 297 G HN 0.582 nan 8.290 nan 0.000 0.629 298 H N 1.544 120.486 119.070 -0.214 0.000 3.198 298 H HA 0.381 4.937 4.556 0.000 0.000 0.255 298 H C 0.263 175.434 175.328 -0.262 0.000 1.729 298 H CA 0.391 56.153 56.048 -0.476 0.000 1.495 298 H CB -0.595 29.001 29.762 -0.277 0.000 1.807 298 H HN 0.532 nan 8.280 nan 0.000 0.554 299 E N 1.839 121.877 120.200 -0.269 0.000 2.449 299 E HA 0.086 4.436 4.350 -0.000 0.000 0.278 299 E C -1.213 175.512 176.600 0.209 0.000 1.059 299 E CA -1.165 55.273 56.400 0.064 0.000 0.854 299 E CB 0.585 30.386 29.700 0.168 0.000 1.465 299 E HN 0.176 nan 8.360 nan 0.000 0.462 300 F N 1.812 121.837 119.950 0.125 0.000 2.543 300 F HA 0.366 4.893 4.527 -0.000 0.000 0.375 300 F C -0.440 175.366 175.800 0.011 0.000 1.075 300 F CA -0.194 57.864 58.000 0.096 0.000 1.225 300 F CB 0.319 39.360 39.000 0.069 0.000 1.099 300 F HN 0.302 nan 8.300 nan 0.000 0.561 301 I N 9.855 129.912 120.570 -0.855 0.000 2.371 301 I HA 0.199 4.369 4.170 -0.000 0.000 0.282 301 I C -1.750 173.601 176.117 -1.278 0.000 1.031 301 I CA -1.833 58.768 61.300 -1.165 0.000 1.180 301 I CB 1.277 38.584 38.000 -1.155 0.000 1.336 301 I HN 0.494 nan 8.210 nan 0.000 0.467 302 P HA -0.308 nan 4.420 nan 0.000 0.217 302 P C 1.636 178.676 177.300 -0.434 0.000 1.162 302 P CA 1.796 64.517 63.100 -0.632 0.000 0.901 302 P CB 0.302 31.884 31.700 -0.197 0.000 0.793 303 A N -1.610 120.944 122.820 -0.443 0.000 1.948 303 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 303 A C 2.109 179.590 177.584 -0.172 0.000 1.177 303 A CA 1.665 53.560 52.037 -0.236 0.000 0.636 303 A CB -1.840 17.073 19.000 -0.145 0.000 0.815 303 A HN 0.184 nan 8.150 nan 0.000 0.449 304 F N 0.138 119.763 119.950 -0.542 0.000 2.407 304 F HA -0.030 4.497 4.527 0.000 0.000 0.299 304 F C 2.225 177.920 175.800 -0.176 0.000 1.097 304 F CA 1.624 59.452 58.000 -0.287 0.000 1.422 304 F CB -0.210 38.555 39.000 -0.390 0.000 1.067 304 F HN 0.306 nan 8.300 nan 0.000 0.539 305 Q N 0.051 119.675 119.800 -0.293 0.000 2.119 305 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 305 Q C 2.052 177.959 176.000 -0.156 0.000 0.972 305 Q CA 2.466 58.162 55.803 -0.178 0.000 0.847 305 Q CB -0.709 28.034 28.738 0.008 0.000 0.903 305 Q HN 0.333 nan 8.270 nan 0.000 0.433 306 T N 1.032 115.513 114.554 -0.122 0.000 2.708 306 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 306 T C 1.375 176.032 174.700 -0.072 0.000 1.037 306 T CA 1.345 63.413 62.100 -0.053 0.000 1.146 306 T CB -0.185 68.673 68.868 -0.017 0.000 0.865 306 T HN 0.346 nan 8.240 nan 0.000 0.435 307 E N 1.283 121.397 120.200 -0.144 0.000 2.058 307 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 307 E C 2.212 178.683 176.600 -0.215 0.000 0.997 307 E CA 1.102 57.410 56.400 -0.152 0.000 0.801 307 E CB -0.277 29.312 29.700 -0.185 0.000 0.746 307 E HN 0.477 nan 8.360 nan 0.000 0.450 308 K N 0.914 121.030 120.400 -0.473 0.000 2.002 308 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 308 K C 2.426 179.039 176.600 0.021 0.000 1.048 308 K CA 1.007 57.097 56.287 -0.327 0.000 0.930 308 K CB -0.163 32.096 32.500 -0.402 0.000 0.714 308 K HN 0.031 nan 8.250 nan 0.000 0.438 309 L N 0.519 121.769 121.223 0.045 0.000 2.083 309 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 309 L C 2.743 179.717 176.870 0.174 0.000 1.083 309 L CA 1.322 56.255 54.840 0.154 0.000 0.752 309 L CB -0.523 41.596 42.059 0.100 0.000 0.899 309 L HN 0.317 nan 8.230 nan 0.000 0.433 310 S N -0.131 115.641 115.700 0.120 0.000 2.348 310 S HA -0.238 4.232 4.470 -0.000 0.000 0.221 310 S C 2.012 176.708 174.600 0.160 0.000 1.033 310 S CA 1.308 59.579 58.200 0.120 0.000 1.010 310 S CB -0.381 62.872 63.200 0.088 0.000 0.891 310 S HN 0.393 nan 8.310 nan 0.000 0.442 311 F N 2.021 121.991 119.950 0.033 0.000 2.069 311 F HA -0.043 4.484 4.527 0.000 0.000 0.298 311 F C 1.910 177.804 175.800 0.156 0.000 1.113 311 F CA 1.732 59.790 58.000 0.095 0.000 1.214 311 F CB -0.362 38.682 39.000 0.073 0.000 0.978 311 F HN 0.202 nan 8.300 nan 0.000 0.474 312 L N -0.114 121.293 121.223 0.307 0.000 2.083 312 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 312 L C 2.577 179.582 176.870 0.225 0.000 1.083 312 L CA 1.642 56.591 54.840 0.182 0.000 0.752 312 L CB -0.858 41.224 42.059 0.038 0.000 0.899 312 L HN 0.316 nan 8.230 nan 0.000 0.433 313 Q N 0.617 120.559 119.800 0.236 0.000 2.046 313 Q HA -0.260 4.080 4.340 -0.000 0.000 0.200 313 Q C 2.304 178.333 176.000 0.048 0.000 0.975 313 Q CA 1.726 57.648 55.803 0.198 0.000 0.836 313 Q CB 0.055 28.893 28.738 0.166 0.000 0.896 313 Q HN 0.328 nan 8.270 nan 0.000 0.428 314 K N -0.756 119.606 120.400 -0.063 0.000 2.026 314 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 314 K C 1.655 178.051 176.600 -0.339 0.000 1.048 314 K CA 1.590 57.734 56.287 -0.238 0.000 0.929 314 K CB -0.100 32.170 32.500 -0.384 0.000 0.713 314 K HN 0.413 nan 8.250 nan 0.000 0.439 315 H N -0.552 118.399 119.070 -0.199 0.000 2.544 315 H HA 0.104 4.660 4.556 -0.000 0.000 0.269 315 H C 1.751 177.043 175.328 -0.061 0.000 0.970 315 H CA 0.849 56.781 56.048 -0.193 0.000 1.219 315 H CB 0.551 30.079 29.762 -0.390 0.000 1.421 315 H HN 0.226 nan 8.280 nan 0.000 0.555 316 L N -0.767 120.531 121.223 0.125 0.000 2.641 316 L HA 0.113 4.453 4.340 -0.000 0.000 0.207 316 L C 0.623 177.579 176.870 0.144 0.000 1.049 316 L CA -0.127 54.822 54.840 0.181 0.000 0.866 316 L CB 0.120 42.377 42.059 0.330 0.000 1.264 316 L HN -0.029 nan 8.230 nan 0.000 0.483 317 L N 0.000 121.305 121.223 0.136 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.851 54.840 0.018 0.000 0.813 317 L CB 0.000 42.060 42.059 0.002 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502