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 2wom_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKNKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FRKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLC KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAANRET DATA SEQUENCE KLGKAGYVTN RGRQKVVTLT DTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DQSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE LVSAGIRK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.354 177.300 0.091 0.000 1.155 1 P CA 0.000 63.141 63.100 0.067 0.000 0.800 1 P CB 0.000 31.736 31.700 0.061 0.000 0.726 2 I N 0.164 120.785 120.570 0.085 0.000 2.503 2 I HA 0.292 4.460 4.170 -0.004 0.000 0.282 2 I C 0.066 176.249 176.117 0.112 0.000 1.059 2 I CA -0.607 60.755 61.300 0.104 0.000 1.081 2 I CB 1.888 39.936 38.000 0.081 0.000 1.210 2 I HN 0.366 nan 8.210 nan 0.000 0.450 3 S N 7.694 123.485 115.700 0.152 0.000 2.642 3 S HA 0.056 4.523 4.470 -0.004 0.000 0.308 3 S C -1.213 173.501 174.600 0.190 0.000 1.255 3 S CA -0.526 57.793 58.200 0.198 0.000 1.057 3 S CB 0.546 63.888 63.200 0.237 0.000 0.785 3 S HN 0.500 nan 8.310 nan 0.000 0.500 4 P HA 0.117 nan 4.420 nan 0.000 0.249 4 P C 0.555 178.039 177.300 0.307 0.000 1.241 4 P CA -0.070 63.127 63.100 0.161 0.000 0.781 4 P CB -0.248 31.447 31.700 -0.009 0.000 1.088 5 I N 0.618 121.422 120.570 0.390 0.000 2.710 5 I HA -0.012 4.155 4.170 -0.004 0.000 0.286 5 I C 0.731 176.945 176.117 0.163 0.000 1.181 5 I CA -0.261 61.209 61.300 0.283 0.000 1.430 5 I CB 0.533 38.594 38.000 0.103 0.000 1.367 5 I HN -0.066 nan 8.210 nan 0.000 0.577 6 E N 5.036 125.311 120.200 0.126 0.000 2.481 6 E HA -0.028 4.319 4.350 -0.004 0.000 0.263 6 E C -0.263 176.379 176.600 0.070 0.000 0.992 6 E CA -0.039 56.415 56.400 0.089 0.000 0.938 6 E CB 0.592 30.333 29.700 0.068 0.000 0.933 6 E HN 0.684 nan 8.360 nan 0.000 0.453 7 T N -0.077 114.520 114.554 0.072 0.000 2.849 7 T HA 0.261 4.609 4.350 -0.004 0.000 0.284 7 T C 0.095 174.832 174.700 0.063 0.000 1.004 7 T CA -1.016 61.127 62.100 0.071 0.000 1.021 7 T CB 1.195 70.110 68.868 0.079 0.000 1.013 7 T HN 0.176 nan 8.240 nan 0.000 0.527 8 V N 4.308 124.262 119.914 0.066 0.000 2.385 8 V HA 0.313 4.430 4.120 -0.004 0.000 0.269 8 V C -1.794 174.352 176.094 0.087 0.000 1.043 8 V CA -1.803 60.540 62.300 0.071 0.000 0.906 8 V CB 0.677 32.545 31.823 0.075 0.000 0.995 8 V HN 0.844 nan 8.190 nan 0.000 0.467 9 P HA 0.126 nan 4.420 nan 0.000 0.266 9 P C -0.685 176.670 177.300 0.090 0.000 1.215 9 P CA 0.297 63.449 63.100 0.086 0.000 0.763 9 P CB 0.904 32.645 31.700 0.068 0.000 0.806 10 V N 4.976 124.943 119.914 0.090 0.000 2.715 10 V HA 0.579 4.696 4.120 -0.004 0.000 0.310 10 V C 0.440 176.598 176.094 0.106 0.000 1.054 10 V CA -0.474 61.839 62.300 0.021 0.000 0.928 10 V CB 1.997 33.695 31.823 -0.209 0.000 1.007 10 V HN 0.650 nan 8.190 nan 0.000 0.437 11 K N 3.117 123.562 120.400 0.075 0.000 2.533 11 K HA 0.756 5.073 4.320 -0.004 0.000 0.272 11 K C -1.612 175.076 176.600 0.146 0.000 0.985 11 K CA -0.994 55.405 56.287 0.186 0.000 0.876 11 K CB 1.965 34.528 32.500 0.104 0.000 1.452 11 K HN 0.404 nan 8.250 nan 0.000 0.439 12 L N 1.534 122.820 121.223 0.106 0.000 2.456 12 L HA 0.331 4.668 4.340 -0.004 0.000 0.257 12 L C 0.215 177.074 176.870 -0.019 0.000 1.162 12 L CA -0.922 53.926 54.840 0.013 0.000 0.808 12 L CB 0.616 42.572 42.059 -0.171 0.000 1.136 12 L HN 0.566 nan 8.230 nan 0.000 0.466 13 K N 1.914 122.298 120.400 -0.028 0.000 2.489 13 K HA -0.002 4.316 4.320 -0.004 0.000 0.278 13 K C -1.586 175.001 176.600 -0.022 0.000 1.000 13 K CA -1.064 55.203 56.287 -0.033 0.000 1.012 13 K CB 0.103 32.588 32.500 -0.025 0.000 0.903 13 K HN 0.306 nan 8.250 nan 0.000 0.485 14 P HA -0.272 nan 4.420 nan 0.000 0.214 14 P C 0.800 178.102 177.300 0.002 0.000 0.989 14 P CA 1.731 64.827 63.100 -0.006 0.000 1.008 14 P CB -0.067 31.629 31.700 -0.007 0.000 0.747 15 G N -1.414 107.388 108.800 0.003 0.000 3.639 15 G HA2 0.398 4.355 3.960 -0.004 0.000 0.279 15 G HA3 0.398 4.355 3.960 -0.004 0.000 0.279 15 G C 0.086 174.993 174.900 0.012 0.000 1.312 15 G CA -0.039 45.067 45.100 0.011 0.000 1.355 15 G HN 0.158 nan 8.290 nan 0.000 0.595 16 M N -0.242 119.359 119.600 0.003 0.000 2.550 16 M HA 0.416 4.893 4.480 -0.004 0.000 0.292 16 M C -1.615 174.673 176.300 -0.020 0.000 1.221 16 M CA -0.845 54.453 55.300 -0.003 0.000 0.873 16 M CB 2.768 35.361 32.600 -0.012 0.000 1.727 16 M HN 0.030 nan 8.290 nan 0.000 0.459 17 D N 0.061 120.458 120.400 -0.004 0.000 2.423 17 D HA 0.624 5.262 4.640 -0.004 0.000 0.235 17 D C -0.063 176.197 176.300 -0.067 0.000 1.011 17 D CA 0.037 54.040 54.000 0.005 0.000 0.963 17 D CB 1.834 42.720 40.800 0.144 0.000 1.349 17 D HN 0.707 nan 8.370 nan 0.000 0.508 18 G N 0.692 109.373 108.800 -0.198 0.000 2.720 18 G HA2 0.261 4.219 3.960 -0.004 0.000 0.237 18 G HA3 0.261 4.219 3.960 -0.004 0.000 0.237 18 G C -2.272 172.676 174.900 0.080 0.000 1.239 18 G CA -0.667 44.207 45.100 -0.377 0.000 0.847 18 G HN 0.400 nan 8.290 nan 0.000 0.593 19 P HA 0.323 nan 4.420 nan 0.000 0.274 19 P C -0.584 176.903 177.300 0.311 0.000 1.231 19 P CA -0.272 62.953 63.100 0.208 0.000 0.790 19 P CB 0.879 32.699 31.700 0.200 0.000 0.951 20 K N 0.825 121.360 120.400 0.225 0.000 3.301 20 K HA 0.268 4.586 4.320 -0.004 0.000 0.170 20 K C -1.197 175.484 176.600 0.136 0.000 1.061 20 K CA -0.301 56.097 56.287 0.184 0.000 0.807 20 K CB 0.788 33.376 32.500 0.146 0.000 0.889 20 K HN 0.134 nan 8.250 nan 0.000 0.564 21 V N 2.551 122.557 119.914 0.153 0.000 2.406 21 V HA 0.135 4.252 4.120 -0.004 0.000 0.272 21 V C 0.319 176.502 176.094 0.148 0.000 1.043 21 V CA -0.849 61.537 62.300 0.142 0.000 0.915 21 V CB 0.510 32.433 31.823 0.167 0.000 0.988 21 V HN 0.438 nan 8.190 nan 0.000 0.466 22 K N 4.098 124.565 120.400 0.112 0.000 2.414 22 K HA 0.191 4.509 4.320 -0.004 0.000 0.272 22 K C 0.021 176.735 176.600 0.189 0.000 0.993 22 K CA -0.358 55.993 56.287 0.108 0.000 0.964 22 K CB 0.677 33.204 32.500 0.045 0.000 0.925 22 K HN 0.442 nan 8.250 nan 0.000 0.487 23 Q N 2.312 122.229 119.800 0.195 0.000 2.296 23 Q HA 0.097 4.435 4.340 -0.004 0.000 0.262 23 Q C -1.088 175.106 176.000 0.324 0.000 0.981 23 Q CA -0.056 55.913 55.803 0.276 0.000 0.905 23 Q CB 0.428 29.281 28.738 0.192 0.000 1.186 23 Q HN 0.544 nan 8.270 nan 0.000 0.399 24 W N 5.172 126.506 121.300 0.056 0.000 2.190 24 W HA 0.232 4.889 4.660 -0.004 0.000 0.330 24 W C -1.638 174.917 176.519 0.061 0.000 1.299 24 W CA -1.970 55.406 57.345 0.051 0.000 1.215 24 W CB -0.570 28.921 29.460 0.053 0.000 1.147 24 W HN 0.436 nan 8.180 nan 0.000 0.563 25 P HA 0.176 nan 4.420 nan 0.000 0.271 25 P C -0.654 176.757 177.300 0.184 0.000 1.226 25 P CA 0.171 63.374 63.100 0.171 0.000 0.765 25 P CB 0.763 32.532 31.700 0.113 0.000 0.835 26 L N 2.093 123.395 121.223 0.130 0.000 2.334 26 L HA 0.405 4.742 4.340 -0.004 0.000 0.270 26 L C 1.085 177.981 176.870 0.044 0.000 1.018 26 L CA -0.817 54.083 54.840 0.100 0.000 0.811 26 L CB 1.204 43.299 42.059 0.059 0.000 1.271 26 L HN 0.257 nan 8.230 nan 0.000 0.443 27 T N 0.019 114.586 114.554 0.022 0.000 2.906 27 T HA -0.081 4.267 4.350 -0.004 0.000 0.320 27 T C 1.138 175.802 174.700 -0.059 0.000 1.088 27 T CA 0.084 62.181 62.100 -0.006 0.000 1.120 27 T CB 0.828 69.694 68.868 -0.003 0.000 1.000 27 T HN 0.704 nan 8.240 nan 0.000 0.550 28 E N 1.246 121.419 120.200 -0.044 0.000 2.049 28 E HA -0.240 4.108 4.350 -0.004 0.000 0.198 28 E C 2.156 178.680 176.600 -0.127 0.000 1.007 28 E CA 1.934 58.296 56.400 -0.062 0.000 0.809 28 E CB 0.015 29.696 29.700 -0.032 0.000 0.749 28 E HN 0.862 nan 8.360 nan 0.000 0.450 29 E N 0.558 120.674 120.200 -0.140 0.000 2.058 29 E HA -0.255 4.092 4.350 -0.004 0.000 0.194 29 E C 2.023 178.261 176.600 -0.604 0.000 0.997 29 E CA 1.296 57.545 56.400 -0.251 0.000 0.801 29 E CB -0.233 29.424 29.700 -0.072 0.000 0.746 29 E HN 0.130 nan 8.360 nan 0.000 0.450 30 K N 0.452 120.505 120.400 -0.579 0.000 2.097 30 K HA -0.051 4.267 4.320 -0.004 0.000 0.205 30 K C 2.246 178.557 176.600 -0.480 0.000 1.050 30 K CA 1.449 57.302 56.287 -0.722 0.000 0.938 30 K CB -0.146 32.081 32.500 -0.454 0.000 0.718 30 K HN 0.235 nan 8.250 nan 0.000 0.442 31 I N 1.307 121.705 120.570 -0.286 0.000 2.226 31 I HA -0.291 3.877 4.170 -0.004 0.000 0.245 31 I C 2.076 178.081 176.117 -0.186 0.000 1.100 31 I CA 1.323 62.520 61.300 -0.172 0.000 1.374 31 I CB -0.217 37.727 38.000 -0.093 0.000 1.057 31 I HN 0.127 nan 8.210 nan 0.000 0.413 32 K N 1.094 121.354 120.400 -0.234 0.000 2.032 32 K HA -0.175 4.142 4.320 -0.004 0.000 0.209 32 K C 2.321 178.779 176.600 -0.236 0.000 1.048 32 K CA 1.649 57.817 56.287 -0.199 0.000 0.927 32 K CB -0.352 32.033 32.500 -0.190 0.000 0.712 32 K HN 0.306 nan 8.250 nan 0.000 0.441 33 A N 1.766 124.326 122.820 -0.434 0.000 1.865 33 A HA -0.171 4.147 4.320 -0.004 0.000 0.217 33 A C 2.202 179.659 177.584 -0.210 0.000 1.191 33 A CA 1.413 53.198 52.037 -0.420 0.000 0.623 33 A CB -0.854 17.623 19.000 -0.872 0.000 0.826 33 A HN 0.173 nan 8.150 nan 0.000 0.444 34 L N -0.390 120.710 121.223 -0.204 0.000 2.043 34 L HA -0.218 4.120 4.340 -0.004 0.000 0.212 34 L C 2.576 179.428 176.870 -0.030 0.000 1.075 34 L CA 1.442 56.231 54.840 -0.085 0.000 0.752 34 L CB -0.781 41.248 42.059 -0.049 0.000 0.891 34 L HN 0.279 nan 8.230 nan 0.000 0.432 35 V N 0.025 119.919 119.914 -0.032 0.000 2.287 35 V HA -0.331 3.786 4.120 -0.004 0.000 0.248 35 V C 2.514 178.604 176.094 -0.007 0.000 1.053 35 V CA 2.284 64.590 62.300 0.010 0.000 1.027 35 V CB -0.575 31.247 31.823 -0.001 0.000 0.646 35 V HN 0.565 nan 8.190 nan 0.000 0.447 36 E N -0.119 120.062 120.200 -0.032 0.000 2.047 36 E HA -0.211 4.136 4.350 -0.004 0.000 0.191 36 E C 2.206 178.793 176.600 -0.023 0.000 0.987 36 E CA 1.369 57.756 56.400 -0.021 0.000 0.799 36 E CB -0.090 29.600 29.700 -0.018 0.000 0.752 36 E HN 0.433 nan 8.360 nan 0.000 0.449 37 I N 1.536 122.090 120.570 -0.026 0.000 2.127 37 I HA -0.329 3.839 4.170 -0.004 0.000 0.241 37 I C 2.613 178.690 176.117 -0.066 0.000 1.075 37 I CA 0.940 62.227 61.300 -0.021 0.000 1.334 37 I CB -1.096 36.900 38.000 -0.006 0.000 1.040 37 I HN 0.340 nan 8.210 nan 0.000 0.405 38 C N -0.174 119.062 119.300 -0.107 0.000 2.422 38 C HA -0.142 4.316 4.460 -0.004 0.000 0.279 38 C C 2.873 177.707 174.990 -0.260 0.000 1.305 38 C CA 1.403 60.259 59.018 -0.270 0.000 1.757 38 C CB -1.385 26.127 27.740 -0.379 0.000 1.962 38 C HN 0.547 nan 8.230 nan 0.000 0.499 39 T N 0.385 114.879 114.554 -0.100 0.000 2.777 39 T HA -0.170 4.178 4.350 -0.004 0.000 0.266 39 T C 1.701 176.370 174.700 -0.052 0.000 1.040 39 T CA 1.694 63.770 62.100 -0.040 0.000 1.141 39 T CB -0.227 68.642 68.868 0.001 0.000 0.868 39 T HN 0.541 nan 8.240 nan 0.000 0.444 40 E N 1.199 121.369 120.200 -0.049 0.000 2.031 40 E HA -0.056 4.292 4.350 -0.004 0.000 0.193 40 E C 2.192 178.758 176.600 -0.056 0.000 0.994 40 E CA 1.310 57.689 56.400 -0.034 0.000 0.800 40 E CB -0.326 29.367 29.700 -0.012 0.000 0.752 40 E HN 0.437 nan 8.360 nan 0.000 0.447 41 M N 0.058 119.600 119.600 -0.097 0.000 2.106 41 M HA -0.211 4.267 4.480 -0.004 0.000 0.259 41 M C 2.401 178.606 176.300 -0.159 0.000 1.068 41 M CA 1.846 57.059 55.300 -0.145 0.000 1.100 41 M CB -0.426 32.037 32.600 -0.227 0.000 1.351 41 M HN 0.206 nan 8.290 nan 0.000 0.404 42 E N 0.780 120.878 120.200 -0.170 0.000 2.110 42 E HA -0.240 4.107 4.350 -0.004 0.000 0.193 42 E C 1.954 178.524 176.600 -0.050 0.000 0.988 42 E CA 1.287 57.621 56.400 -0.109 0.000 0.804 42 E CB 0.044 29.715 29.700 -0.048 0.000 0.745 42 E HN 0.373 nan 8.360 nan 0.000 0.458 43 K N 0.295 120.671 120.400 -0.039 0.000 2.211 43 K HA -0.111 4.207 4.320 -0.004 0.000 0.203 43 K C 1.305 177.894 176.600 -0.018 0.000 1.050 43 K CA 1.237 57.512 56.287 -0.019 0.000 0.945 43 K CB 0.208 32.700 32.500 -0.013 0.000 0.732 43 K HN 0.133 nan 8.250 nan 0.000 0.451 44 E N -1.096 119.086 120.200 -0.029 0.000 2.474 44 E HA 0.067 4.414 4.350 -0.004 0.000 0.195 44 E C 0.694 177.280 176.600 -0.023 0.000 1.039 44 E CA 0.455 56.844 56.400 -0.018 0.000 0.881 44 E CB 0.801 30.496 29.700 -0.008 0.000 0.970 44 E HN 0.526 nan 8.360 nan 0.000 0.486 45 G N 2.482 111.259 108.800 -0.037 0.000 2.184 45 G HA2 -0.387 3.571 3.960 -0.004 0.000 0.264 45 G HA3 -0.387 3.571 3.960 -0.004 0.000 0.264 45 G C 1.012 175.876 174.900 -0.059 0.000 0.975 45 G CA 0.871 45.950 45.100 -0.034 0.000 0.642 45 G HN 0.293 nan 8.290 nan 0.000 0.536 46 K N -0.144 120.189 120.400 -0.111 0.000 2.097 46 K HA 0.159 4.476 4.320 -0.004 0.000 0.206 46 K C 1.518 177.972 176.600 -0.243 0.000 1.049 46 K CA 1.545 57.715 56.287 -0.195 0.000 0.933 46 K CB -0.037 32.260 32.500 -0.340 0.000 0.717 46 K HN 0.857 nan 8.250 nan 0.000 0.442 47 I N -3.977 116.441 120.570 -0.253 0.000 3.174 47 I HA 0.435 4.603 4.170 -0.004 0.000 0.313 47 I C -1.166 174.892 176.117 -0.098 0.000 1.155 47 I CA -1.042 60.096 61.300 -0.271 0.000 0.977 47 I CB 2.664 40.380 38.000 -0.472 0.000 1.248 47 I HN -0.324 nan 8.210 nan 0.000 0.453 48 S N 1.315 117.017 115.700 0.004 0.000 2.540 48 S HA 0.431 4.898 4.470 -0.004 0.000 0.275 48 S C -0.952 173.718 174.600 0.116 0.000 1.123 48 S CA -0.945 57.301 58.200 0.077 0.000 0.907 48 S CB 1.986 65.190 63.200 0.007 0.000 1.081 48 S HN 0.531 nan 8.310 nan 0.000 0.476 49 K N 2.073 122.486 120.400 0.021 0.000 2.414 49 K HA 0.352 4.670 4.320 -0.004 0.000 0.272 49 K C -0.037 176.443 176.600 -0.199 0.000 0.993 49 K CA 0.153 56.266 56.287 -0.290 0.000 0.964 49 K CB 0.143 32.455 32.500 -0.314 0.000 0.925 49 K HN 0.613 nan 8.250 nan 0.000 0.487 50 I N -2.091 118.330 120.570 -0.247 0.000 2.892 50 I HA 0.516 4.684 4.170 -0.004 0.000 0.306 50 I C 0.398 176.423 176.117 -0.154 0.000 1.078 50 I CA -1.211 59.992 61.300 -0.162 0.000 1.032 50 I CB 1.790 39.710 38.000 -0.134 0.000 1.229 50 I HN 0.535 nan 8.210 nan 0.000 0.435 51 G N 2.127 110.859 108.800 -0.112 0.000 2.683 51 G HA2 0.373 4.330 3.960 -0.004 0.000 0.260 51 G HA3 0.373 4.330 3.960 -0.004 0.000 0.260 51 G C -1.541 173.300 174.900 -0.098 0.000 1.238 51 G CA -0.876 44.165 45.100 -0.098 0.000 0.934 51 G HN 0.680 nan 8.290 nan 0.000 0.534 52 P HA 0.045 nan 4.420 nan 0.000 0.236 52 P C 1.036 178.286 177.300 -0.083 0.000 1.177 52 P CA 0.622 63.672 63.100 -0.082 0.000 0.773 52 P CB 0.436 32.094 31.700 -0.070 0.000 0.878 53 E N 0.594 120.745 120.200 -0.081 0.000 2.033 53 E HA -0.155 4.192 4.350 -0.004 0.000 0.199 53 E C 1.146 177.676 176.600 -0.116 0.000 1.011 53 E CA 0.552 56.901 56.400 -0.086 0.000 0.815 53 E CB -0.666 28.991 29.700 -0.072 0.000 0.755 53 E HN 0.191 nan 8.360 nan 0.000 0.451 54 N N 1.939 120.573 118.700 -0.111 0.000 2.332 54 N HA -0.077 4.661 4.740 -0.004 0.000 0.274 54 N C -1.788 173.604 175.510 -0.196 0.000 1.351 54 N CA -0.291 52.679 53.050 -0.132 0.000 0.875 54 N CB 0.860 39.312 38.487 -0.059 0.000 1.140 54 N HN 0.021 nan 8.380 nan 0.000 0.489 55 P HA 0.050 nan 4.420 nan 0.000 0.255 55 P C -0.570 176.513 177.300 -0.362 0.000 1.248 55 P CA 0.246 63.113 63.100 -0.388 0.000 0.807 55 P CB 0.096 31.518 31.700 -0.463 0.000 1.150 56 Y N 1.047 121.366 120.300 0.032 0.000 2.307 56 Y HA 0.517 5.065 4.550 -0.004 0.000 0.324 56 Y C 0.968 176.916 175.900 0.080 0.000 1.238 56 Y CA -0.414 57.730 58.100 0.073 0.000 1.280 56 Y CB 0.387 38.907 38.460 0.100 0.000 1.248 56 Y HN -0.103 nan 8.280 nan 0.000 0.508 57 N N -0.894 117.980 118.700 0.290 0.000 2.555 57 N HA 0.470 5.208 4.740 -0.004 0.000 0.265 57 N C -1.982 173.671 175.510 0.238 0.000 1.135 57 N CA -0.481 52.707 53.050 0.229 0.000 0.925 57 N CB 1.608 40.192 38.487 0.162 0.000 1.662 57 N HN 0.556 nan 8.380 nan 0.000 0.489 58 T N 2.827 117.525 114.554 0.240 0.000 2.881 58 T HA 0.542 4.889 4.350 -0.004 0.000 0.290 58 T C -2.812 171.967 174.700 0.132 0.000 1.000 58 T CA -0.969 61.236 62.100 0.176 0.000 0.978 58 T CB 2.018 70.978 68.868 0.153 0.000 0.997 58 T HN 0.370 nan 8.240 nan 0.000 0.443 59 P HA 0.204 nan 4.420 nan 0.000 0.267 59 P C -0.909 176.367 177.300 -0.039 0.000 1.200 59 P CA -0.219 62.930 63.100 0.082 0.000 0.772 59 P CB 0.520 32.277 31.700 0.095 0.000 0.855 60 V N 2.587 122.498 119.914 -0.005 0.000 2.680 60 V HA 0.614 4.732 4.120 -0.004 0.000 0.309 60 V C -0.358 175.761 176.094 0.041 0.000 1.052 60 V CA -0.520 61.761 62.300 -0.031 0.000 0.908 60 V CB 1.683 33.531 31.823 0.040 0.000 1.001 60 V HN 0.509 nan 8.190 nan 0.000 0.431 61 F N 1.380 121.224 119.950 -0.177 0.000 2.664 61 F HA 0.905 5.430 4.527 -0.004 0.000 0.317 61 F C -0.518 175.235 175.800 -0.079 0.000 1.108 61 F CA -0.696 57.209 58.000 -0.159 0.000 0.957 61 F CB 2.134 41.002 39.000 -0.219 0.000 1.365 61 F HN 0.740 nan 8.300 nan 0.000 0.475 62 A N 3.882 126.206 122.820 -0.828 0.000 2.427 62 A HA 0.759 5.077 4.320 -0.004 0.000 0.298 62 A C -1.987 175.349 177.584 -0.413 0.000 1.036 62 A CA -0.507 51.273 52.037 -0.428 0.000 0.701 62 A CB 1.206 20.008 19.000 -0.330 0.000 1.250 62 A HN 0.890 nan 8.150 nan 0.000 0.412 63 I N 2.190 122.753 120.570 -0.012 0.000 2.686 63 I HA 0.556 4.724 4.170 -0.004 0.000 0.295 63 I C -0.852 175.236 176.117 -0.048 0.000 1.114 63 I CA -0.808 60.499 61.300 0.012 0.000 1.038 63 I CB 2.141 40.164 38.000 0.039 0.000 1.238 63 I HN 0.750 nan 8.210 nan 0.000 0.420 64 K N 6.641 126.826 120.400 -0.359 0.000 2.206 64 K HA 0.431 4.748 4.320 -0.004 0.000 0.264 64 K C -1.051 175.371 176.600 -0.298 0.000 0.967 64 K CA -0.868 55.105 56.287 -0.524 0.000 0.844 64 K CB 1.566 33.385 32.500 -1.135 0.000 1.099 64 K HN 0.542 nan 8.250 nan 0.000 0.441 65 K N 2.891 123.166 120.400 -0.208 0.000 2.368 65 K HA 0.153 4.471 4.320 -0.004 0.000 0.282 65 K C -0.290 176.220 176.600 -0.149 0.000 1.035 65 K CA -0.763 55.440 56.287 -0.139 0.000 0.973 65 K CB 0.623 33.066 32.500 -0.095 0.000 0.957 65 K HN 0.277 nan 8.250 nan 0.000 0.474 66 K N 1.919 122.249 120.400 -0.117 0.000 2.234 66 K HA -0.056 4.262 4.320 -0.004 0.000 0.251 66 K C 0.088 176.636 176.600 -0.086 0.000 1.011 66 K CA 0.337 56.562 56.287 -0.104 0.000 0.889 66 K CB -0.037 32.416 32.500 -0.080 0.000 1.011 66 K HN 0.929 nan 8.250 nan 0.000 0.505 67 D N -1.064 119.291 120.400 -0.076 0.000 3.059 67 D HA -0.177 4.460 4.640 -0.004 0.000 0.213 67 D C -0.399 175.862 176.300 -0.064 0.000 1.144 67 D CA 1.272 55.236 54.000 -0.060 0.000 0.975 67 D CB -0.796 39.976 40.800 -0.047 0.000 1.125 67 D HN 0.381 nan 8.370 nan 0.000 0.412 68 S N -1.640 114.007 115.700 -0.088 0.000 2.537 68 S HA 0.421 4.888 4.470 -0.004 0.000 0.271 68 S C -0.491 174.021 174.600 -0.146 0.000 1.148 68 S CA -0.383 57.760 58.200 -0.095 0.000 0.868 68 S CB 2.026 65.176 63.200 -0.083 0.000 1.115 68 S HN -0.061 nan 8.310 nan 0.000 0.461 69 T N 3.350 117.821 114.554 -0.138 0.000 3.213 69 T HA 0.328 4.676 4.350 -0.004 0.000 0.240 69 T C -0.344 174.242 174.700 -0.190 0.000 1.033 69 T CA -0.163 61.818 62.100 -0.198 0.000 1.087 69 T CB -0.401 68.397 68.868 -0.118 0.000 1.119 69 T HN 0.425 nan 8.240 nan 0.000 0.571 70 K N 1.184 121.457 120.400 -0.211 0.000 2.450 70 K HA 0.388 4.705 4.320 -0.004 0.000 0.257 70 K C -1.084 175.430 176.600 -0.143 0.000 0.953 70 K CA -0.786 55.440 56.287 -0.101 0.000 0.844 70 K CB 1.163 33.640 32.500 -0.038 0.000 1.103 70 K HN 0.221 nan 8.250 nan 0.000 0.429 71 W N 3.153 124.426 121.300 -0.044 0.000 2.184 71 W HA 0.281 4.939 4.660 -0.004 0.000 0.338 71 W C 0.604 177.090 176.519 -0.054 0.000 1.257 71 W CA -0.284 57.024 57.345 -0.062 0.000 1.243 71 W CB 0.626 30.041 29.460 -0.074 0.000 1.122 71 W HN 0.363 nan 8.180 nan 0.000 0.585 72 R N 2.684 123.300 120.500 0.194 0.000 2.686 72 R HA 0.319 4.657 4.340 -0.004 0.000 0.286 72 R C -0.981 175.368 176.300 0.082 0.000 0.969 72 R CA -0.974 55.186 56.100 0.100 0.000 0.898 72 R CB 1.375 31.701 30.300 0.044 0.000 1.183 72 R HN 0.528 nan 8.270 nan 0.000 0.456 73 K N 5.741 126.175 120.400 0.056 0.000 2.262 73 K HA 0.286 4.603 4.320 -0.004 0.000 0.282 73 K C -1.164 175.446 176.600 0.018 0.000 1.066 73 K CA -0.369 55.926 56.287 0.014 0.000 0.901 73 K CB 0.658 33.156 32.500 -0.004 0.000 1.089 73 K HN 0.498 nan 8.250 nan 0.000 0.476 74 L N 5.079 126.309 121.223 0.012 0.000 2.305 74 L HA 0.404 4.742 4.340 -0.004 0.000 0.284 74 L C -0.736 176.099 176.870 -0.059 0.000 1.013 74 L CA -1.222 53.632 54.840 0.022 0.000 0.819 74 L CB 1.861 43.981 42.059 0.102 0.000 1.227 74 L HN 0.367 nan 8.230 nan 0.000 0.417 75 V N 1.534 121.360 119.914 -0.146 0.000 2.435 75 V HA 0.174 4.292 4.120 -0.004 0.000 0.290 75 V C -0.328 175.549 176.094 -0.361 0.000 1.030 75 V CA -0.550 61.524 62.300 -0.378 0.000 0.881 75 V CB 1.903 33.306 31.823 -0.700 0.000 0.983 75 V HN 0.636 nan 8.190 nan 0.000 0.445 76 D N 3.391 123.600 120.400 -0.319 0.000 2.468 76 D HA 0.271 4.909 4.640 -0.004 0.000 0.218 76 D C 0.198 176.420 176.300 -0.130 0.000 1.155 76 D CA -0.187 53.718 54.000 -0.160 0.000 0.924 76 D CB 0.303 41.041 40.800 -0.103 0.000 1.029 76 D HN 0.359 nan 8.370 nan 0.000 0.515 77 F N 2.064 122.073 119.950 0.099 0.000 2.731 77 F HA 0.251 4.775 4.527 -0.004 0.000 0.304 77 F C 2.093 177.980 175.800 0.146 0.000 1.133 77 F CA -0.168 57.921 58.000 0.149 0.000 1.380 77 F CB -0.064 39.059 39.000 0.204 0.000 1.079 77 F HN 0.316 nan 8.300 nan 0.000 0.550 78 R N 0.105 120.749 120.500 0.239 0.000 2.119 78 R HA -0.244 4.094 4.340 -0.004 0.000 0.246 78 R C 1.988 178.395 176.300 0.178 0.000 1.146 78 R CA 1.849 58.053 56.100 0.174 0.000 0.962 78 R CB -0.199 30.172 30.300 0.119 0.000 0.863 78 R HN 0.182 nan 8.270 nan 0.000 0.442 79 E N 0.550 120.866 120.200 0.194 0.000 2.028 79 E HA -0.123 4.225 4.350 -0.004 0.000 0.190 79 E C 1.749 178.469 176.600 0.201 0.000 0.984 79 E CA 0.665 57.170 56.400 0.175 0.000 0.800 79 E CB -0.248 29.551 29.700 0.164 0.000 0.758 79 E HN 0.091 nan 8.360 nan 0.000 0.448 80 L N 1.160 122.556 121.223 0.288 0.000 2.042 80 L HA -0.192 4.145 4.340 -0.004 0.000 0.210 80 L C 1.508 178.572 176.870 0.322 0.000 1.076 80 L CA 1.811 56.839 54.840 0.313 0.000 0.749 80 L CB -0.777 41.544 42.059 0.437 0.000 0.893 80 L HN 0.110 nan 8.230 nan 0.000 0.432 81 N N 0.202 119.089 118.700 0.312 0.000 2.104 81 N HA -0.198 4.539 4.740 -0.004 0.000 0.190 81 N C 1.724 177.307 175.510 0.122 0.000 1.024 81 N CA 1.572 54.738 53.050 0.194 0.000 0.853 81 N CB -0.262 38.314 38.487 0.147 0.000 1.008 81 N HN 0.481 nan 8.380 nan 0.000 0.424 82 K N 0.450 120.921 120.400 0.117 0.000 2.211 82 K HA 0.018 4.336 4.320 -0.004 0.000 0.203 82 K C 1.750 178.390 176.600 0.066 0.000 1.050 82 K CA 0.790 57.123 56.287 0.076 0.000 0.945 82 K CB 0.058 32.602 32.500 0.074 0.000 0.732 82 K HN 0.199 nan 8.250 nan 0.000 0.451 83 R N 0.163 120.716 120.500 0.090 0.000 2.254 83 R HA 0.070 4.408 4.340 -0.004 0.000 0.195 83 R C 0.296 176.641 176.300 0.076 0.000 0.957 83 R CA 0.264 56.398 56.100 0.057 0.000 1.024 83 R CB 0.400 30.716 30.300 0.028 0.000 0.952 83 R HN -0.004 nan 8.270 nan 0.000 0.484 84 T N 2.634 117.279 114.554 0.153 0.000 2.907 84 T HA 0.038 4.386 4.350 -0.004 0.000 0.298 84 T C 0.163 174.864 174.700 0.002 0.000 1.017 84 T CA -0.407 61.809 62.100 0.195 0.000 1.118 84 T CB 1.242 70.321 68.868 0.351 0.000 0.948 84 T HN 0.233 nan 8.240 nan 0.000 0.531 85 Q N 2.588 122.316 119.800 -0.119 0.000 2.469 85 Q HA 0.052 4.390 4.340 -0.004 0.000 0.279 85 Q C -0.667 175.060 176.000 -0.455 0.000 1.097 85 Q CA -0.151 55.471 55.803 -0.301 0.000 0.951 85 Q CB 0.432 28.916 28.738 -0.424 0.000 1.297 85 Q HN 0.459 nan 8.270 nan 0.000 0.465 86 D N 0.750 120.940 120.400 -0.351 0.000 2.339 86 D HA 0.256 4.894 4.640 -0.004 0.000 0.245 86 D C -0.617 175.404 176.300 -0.465 0.000 1.115 86 D CA 0.113 53.958 54.000 -0.259 0.000 0.917 86 D CB 0.525 41.261 40.800 -0.107 0.000 1.192 86 D HN 0.360 nan 8.370 nan 0.000 0.428 87 F N -0.291 119.618 119.950 -0.067 0.000 2.656 87 F HA 0.257 4.781 4.527 -0.004 0.000 0.394 87 F C 1.432 177.295 175.800 0.105 0.000 1.168 87 F CA -0.894 57.093 58.000 -0.022 0.000 1.135 87 F CB 0.562 39.493 39.000 -0.115 0.000 1.480 87 F HN 0.404 nan 8.300 nan 0.000 0.500 88 W N 0.406 121.794 121.300 0.147 0.000 2.257 88 W HA 0.114 4.772 4.660 -0.005 0.000 0.308 88 W C -0.681 175.852 176.519 0.024 0.000 1.066 88 W CA 1.198 58.572 57.345 0.048 0.000 1.195 88 W CB 0.185 29.663 29.460 0.029 0.000 1.215 88 W HN 0.329 nan 8.180 nan 0.000 0.460 89 E N -0.751 119.043 120.200 -0.676 0.000 4.021 89 E HA -0.047 4.301 4.350 -0.004 0.000 0.369 89 E C 0.231 176.496 176.600 -0.559 0.000 1.087 89 E CA -0.187 55.784 56.400 -0.716 0.000 0.852 89 E CB 0.793 29.846 29.700 -1.078 0.000 1.204 89 E HN 0.015 nan 8.360 nan 0.000 0.536 90 V N 2.435 122.176 119.914 -0.288 0.000 2.219 90 V HA -0.219 3.898 4.120 -0.004 0.000 0.248 90 V C 0.853 176.864 176.094 -0.137 0.000 1.053 90 V CA 1.866 64.066 62.300 -0.166 0.000 1.009 90 V CB -0.207 31.537 31.823 -0.132 0.000 0.636 90 V HN 0.589 nan 8.190 nan 0.000 0.445 91 Q N -2.445 117.270 119.800 -0.142 0.000 2.418 91 Q HA 0.457 4.795 4.340 -0.004 0.000 0.282 91 Q C -0.399 175.551 176.000 -0.084 0.000 1.044 91 Q CA -0.646 55.115 55.803 -0.070 0.000 0.813 91 Q CB 2.188 30.931 28.738 0.008 0.000 1.428 91 Q HN 0.177 nan 8.270 nan 0.000 0.402 92 L N 0.242 121.443 121.223 -0.036 0.000 2.558 92 L HA 0.431 4.768 4.340 -0.004 0.000 0.225 92 L C 0.706 177.586 176.870 0.017 0.000 1.128 92 L CA 0.514 55.339 54.840 -0.025 0.000 0.868 92 L CB 0.422 42.488 42.059 0.012 0.000 1.006 92 L HN 0.578 nan 8.230 nan 0.000 0.454 93 G N -0.826 108.005 108.800 0.051 0.000 2.523 93 G HA2 0.434 4.391 3.960 -0.004 0.000 0.291 93 G HA3 0.434 4.391 3.960 -0.004 0.000 0.291 93 G C -1.944 173.057 174.900 0.167 0.000 1.450 93 G CA -0.572 44.584 45.100 0.093 0.000 0.790 93 G HN -0.129 nan 8.290 nan 0.000 0.496 94 I N 1.015 121.717 120.570 0.219 0.000 2.392 94 I HA 0.555 4.723 4.170 -0.004 0.000 0.295 94 I C -1.955 174.364 176.117 0.336 0.000 0.985 94 I CA -2.327 59.186 61.300 0.354 0.000 1.221 94 I CB 1.984 40.185 38.000 0.335 0.000 1.366 94 I HN 0.226 nan 8.210 nan 0.000 0.467 95 P HA 0.030 nan 4.420 nan 0.000 0.265 95 P C -1.164 176.286 177.300 0.250 0.000 1.193 95 P CA 0.256 63.541 63.100 0.308 0.000 0.765 95 P CB 0.198 32.078 31.700 0.300 0.000 0.823 96 H N 4.272 123.316 119.070 -0.043 0.000 2.473 96 H HA 0.178 4.732 4.556 -0.005 0.000 0.327 96 H C -1.737 173.332 175.328 -0.432 0.000 1.105 96 H CA -2.126 53.778 56.048 -0.241 0.000 1.280 96 H CB 1.463 31.040 29.762 -0.308 0.000 1.450 96 H HN 0.217 nan 8.280 nan 0.000 0.492 97 P HA -0.182 nan 4.420 nan 0.000 0.216 97 P C 1.182 178.185 177.300 -0.494 0.000 1.157 97 P CA 2.296 64.875 63.100 -0.868 0.000 0.880 97 P CB -0.001 30.680 31.700 -1.699 0.000 0.791 98 A N -0.544 122.034 122.820 -0.404 0.000 2.084 98 A HA -0.133 4.184 4.320 -0.004 0.000 0.221 98 A C 2.314 180.100 177.584 0.335 0.000 1.161 98 A CA 2.046 54.184 52.037 0.169 0.000 0.653 98 A CB -1.701 17.502 19.000 0.338 0.000 0.802 98 A HN 0.346 nan 8.150 nan 0.000 0.457 99 G N -1.142 107.667 108.800 0.014 0.000 2.777 99 G HA2 0.320 4.278 3.960 -0.004 0.000 0.211 99 G HA3 0.320 4.278 3.960 -0.004 0.000 0.211 99 G C 0.528 175.566 174.900 0.230 0.000 1.149 99 G CA -0.348 44.724 45.100 -0.047 0.000 0.785 99 G HN 0.407 nan 8.290 nan 0.000 0.536 100 L N 1.305 122.641 121.223 0.188 0.000 2.462 100 L HA 0.188 4.526 4.340 -0.004 0.000 0.272 100 L C 0.412 177.415 176.870 0.220 0.000 1.166 100 L CA -0.089 54.808 54.840 0.095 0.000 0.880 100 L CB 0.670 42.610 42.059 -0.198 0.000 1.142 100 L HN 0.024 nan 8.230 nan 0.000 0.473 101 K N 3.588 124.094 120.400 0.177 0.000 2.202 101 K HA 0.154 4.471 4.320 -0.004 0.000 0.264 101 K C -0.129 176.473 176.600 0.004 0.000 1.010 101 K CA -0.598 55.787 56.287 0.164 0.000 0.940 101 K CB 0.681 33.267 32.500 0.144 0.000 0.983 101 K HN 0.415 nan 8.250 nan 0.000 0.475 102 K N 2.687 123.112 120.400 0.041 0.000 2.339 102 K HA 0.157 4.475 4.320 -0.004 0.000 0.286 102 K C -0.594 175.983 176.600 -0.039 0.000 1.050 102 K CA -0.173 56.113 56.287 -0.001 0.000 0.956 102 K CB 0.371 32.921 32.500 0.083 0.000 0.990 102 K HN 0.416 nan 8.250 nan 0.000 0.475 103 N N 2.857 121.509 118.700 -0.081 0.000 2.310 103 N HA 0.074 4.812 4.740 -0.004 0.000 0.292 103 N C 0.370 175.830 175.510 -0.083 0.000 1.049 103 N CA -0.654 52.351 53.050 -0.074 0.000 0.849 103 N CB 2.125 40.562 38.487 -0.085 0.000 1.532 103 N HN 0.484 nan 8.380 nan 0.000 0.479 104 K N -0.187 120.171 120.400 -0.071 0.000 2.103 104 K HA -0.071 4.247 4.320 -0.004 0.000 0.207 104 K C 0.489 177.025 176.600 -0.107 0.000 1.048 104 K CA 1.014 57.261 56.287 -0.067 0.000 0.930 104 K CB -0.100 32.370 32.500 -0.051 0.000 0.716 104 K HN 0.496 nan 8.250 nan 0.000 0.444 105 S N 0.678 116.252 115.700 -0.210 0.000 2.532 105 S HA 0.587 5.054 4.470 -0.004 0.000 0.299 105 S C -0.563 173.802 174.600 -0.392 0.000 1.105 105 S CA -1.071 56.925 58.200 -0.341 0.000 1.018 105 S CB 2.289 65.164 63.200 -0.541 0.000 1.021 105 S HN -0.033 nan 8.310 nan 0.000 0.483 106 V N 2.001 121.829 119.914 -0.143 0.000 2.709 106 V HA 0.739 4.856 4.120 -0.004 0.000 0.308 106 V C -0.277 175.926 176.094 0.180 0.000 1.062 106 V CA -0.417 61.890 62.300 0.012 0.000 0.901 106 V CB 2.169 34.001 31.823 0.016 0.000 1.003 106 V HN 1.026 nan 8.190 nan 0.000 0.425 107 T N 2.989 117.666 114.554 0.204 0.000 2.886 107 T HA 0.603 4.951 4.350 -0.004 0.000 0.292 107 T C -0.867 173.858 174.700 0.042 0.000 1.012 107 T CA -0.357 61.851 62.100 0.180 0.000 0.982 107 T CB 1.919 70.929 68.868 0.235 0.000 1.018 107 T HN 0.386 nan 8.240 nan 0.000 0.451 108 V N 4.858 124.752 119.914 -0.034 0.000 2.398 108 V HA 0.579 4.696 4.120 -0.004 0.000 0.286 108 V C -0.513 175.580 176.094 -0.000 0.000 1.026 108 V CA -0.692 61.572 62.300 -0.060 0.000 0.868 108 V CB 1.270 32.938 31.823 -0.258 0.000 0.982 108 V HN 0.674 nan 8.190 nan 0.000 0.443 109 L N 5.333 126.542 121.223 -0.023 0.000 2.404 109 L HA 0.545 4.883 4.340 -0.004 0.000 0.272 109 L C -0.866 175.985 176.870 -0.032 0.000 0.980 109 L CA -0.632 54.199 54.840 -0.015 0.000 0.836 109 L CB 2.110 44.151 42.059 -0.029 0.000 1.238 109 L HN 0.721 nan 8.230 nan 0.000 0.408 110 D N 3.003 123.406 120.400 0.006 0.000 2.168 110 D HA 0.121 4.758 4.640 -0.004 0.000 0.246 110 D C 0.495 176.809 176.300 0.024 0.000 1.050 110 D CA -0.617 53.391 54.000 0.012 0.000 0.857 110 D CB 2.577 43.396 40.800 0.032 0.000 1.169 110 D HN 0.143 nan 8.370 nan 0.000 0.453 111 V N 2.704 122.647 119.914 0.047 0.000 3.488 111 V HA 0.138 4.255 4.120 -0.004 0.000 0.286 111 V C 1.846 177.964 176.094 0.039 0.000 1.206 111 V CA 0.943 63.293 62.300 0.083 0.000 1.238 111 V CB -1.418 30.534 31.823 0.216 0.000 1.004 111 V HN 0.942 nan 8.190 nan 0.000 0.445 112 G N 1.190 109.992 108.800 0.004 0.000 2.634 112 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.309 112 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.309 112 G C 0.146 175.008 174.900 -0.063 0.000 1.265 112 G CA 0.344 45.434 45.100 -0.017 0.000 0.998 112 G HN 0.494 nan 8.290 nan 0.000 0.551 113 D N 2.590 122.967 120.400 -0.039 0.000 2.671 113 D HA 0.407 5.045 4.640 -0.004 0.000 0.228 113 D C 1.649 177.903 176.300 -0.076 0.000 1.102 113 D CA 0.765 54.723 54.000 -0.069 0.000 1.044 113 D CB 0.144 40.957 40.800 0.022 0.000 1.113 113 D HN 0.729 nan 8.370 nan 0.000 0.480 114 A N 1.958 124.646 122.820 -0.220 0.000 1.885 114 A HA -0.295 4.023 4.320 -0.004 0.000 0.215 114 A C 1.655 179.074 177.584 -0.275 0.000 1.255 114 A CA 1.331 53.130 52.037 -0.397 0.000 0.692 114 A CB -0.918 17.565 19.000 -0.862 0.000 0.842 114 A HN 0.425 nan 8.150 nan 0.000 0.465 115 Y N -1.144 118.849 120.300 -0.512 0.000 2.139 115 Y HA -0.197 4.351 4.550 -0.004 0.000 0.282 115 Y C 2.290 178.285 175.900 0.158 0.000 1.179 115 Y CA 0.793 58.761 58.100 -0.220 0.000 1.161 115 Y CB -1.194 37.131 38.460 -0.226 0.000 0.970 115 Y HN 0.354 nan 8.280 nan 0.000 0.511 116 F N -0.616 119.407 119.950 0.121 0.000 2.699 116 F HA -0.044 4.481 4.527 -0.004 0.000 0.298 116 F C 1.962 177.828 175.800 0.112 0.000 1.154 116 F CA 0.420 58.494 58.000 0.123 0.000 1.457 116 F CB -0.978 38.083 39.000 0.102 0.000 1.106 116 F HN -0.105 nan 8.300 nan 0.000 0.585 117 S N -0.723 115.147 115.700 0.283 0.000 2.597 117 S HA 0.211 4.678 4.470 -0.004 0.000 0.224 117 S C 0.344 175.081 174.600 0.227 0.000 0.955 117 S CA 0.008 58.341 58.200 0.220 0.000 0.933 117 S CB 0.251 63.568 63.200 0.196 0.000 0.788 117 S HN -0.119 nan 8.310 nan 0.000 0.488 118 V N 4.286 124.348 119.914 0.245 0.000 2.487 118 V HA 0.409 4.527 4.120 -0.004 0.000 0.298 118 V C -2.455 173.742 176.094 0.173 0.000 1.028 118 V CA -2.345 60.087 62.300 0.221 0.000 0.860 118 V CB 1.955 33.942 31.823 0.274 0.000 0.991 118 V HN 0.052 nan 8.190 nan 0.000 0.427 119 P HA 0.223 nan 4.420 nan 0.000 0.272 119 P C -0.888 176.474 177.300 0.102 0.000 1.223 119 P CA -0.294 62.874 63.100 0.114 0.000 0.784 119 P CB 1.534 33.297 31.700 0.104 0.000 0.923 120 L N 2.128 123.405 121.223 0.089 0.000 2.331 120 L HA 0.392 4.729 4.340 -0.004 0.000 0.275 120 L C 0.141 177.063 176.870 0.088 0.000 1.022 120 L CA -0.610 54.273 54.840 0.070 0.000 0.812 120 L CB 0.794 42.877 42.059 0.039 0.000 1.257 120 L HN 0.336 nan 8.230 nan 0.000 0.435 121 D N 3.318 123.778 120.400 0.100 0.000 2.520 121 D HA -0.082 4.555 4.640 -0.004 0.000 0.243 121 D C 0.801 177.185 176.300 0.140 0.000 1.160 121 D CA 0.151 54.225 54.000 0.123 0.000 0.877 121 D CB 1.060 41.947 40.800 0.145 0.000 1.150 121 D HN 0.715 nan 8.370 nan 0.000 0.494 122 E N 3.821 124.080 120.200 0.098 0.000 2.097 122 E HA -0.263 4.084 4.350 -0.004 0.000 0.196 122 E C 0.833 177.469 176.600 0.060 0.000 1.000 122 E CA 1.431 57.872 56.400 0.068 0.000 0.804 122 E CB -0.554 29.174 29.700 0.048 0.000 0.740 122 E HN 0.554 nan 8.360 nan 0.000 0.454 123 D N -0.389 120.065 120.400 0.090 0.000 2.378 123 D HA -0.041 4.596 4.640 -0.004 0.000 0.222 123 D C 1.158 177.527 176.300 0.115 0.000 0.980 123 D CA 0.530 54.579 54.000 0.082 0.000 0.907 123 D CB -0.298 40.572 40.800 0.117 0.000 0.899 123 D HN 0.238 nan 8.370 nan 0.000 0.527 124 F N 0.220 120.179 119.950 0.014 0.000 2.712 124 F HA 0.249 4.774 4.527 -0.004 0.000 0.297 124 F C 1.787 177.560 175.800 -0.044 0.000 1.114 124 F CA -0.215 57.833 58.000 0.080 0.000 1.305 124 F CB 0.384 39.453 39.000 0.116 0.000 1.086 124 F HN -0.295 nan 8.300 nan 0.000 0.599 125 R N 1.349 121.849 120.500 -0.000 0.000 2.117 125 R HA -0.223 4.115 4.340 -0.004 0.000 0.243 125 R C 2.148 178.358 176.300 -0.150 0.000 1.143 125 R CA 2.104 58.181 56.100 -0.038 0.000 0.968 125 R CB -0.648 29.661 30.300 0.016 0.000 0.863 125 R HN 0.385 nan 8.270 nan 0.000 0.444 126 K N -0.005 120.229 120.400 -0.276 0.000 2.160 126 K HA -0.206 4.112 4.320 -0.004 0.000 0.206 126 K C 1.281 177.698 176.600 -0.305 0.000 1.047 126 K CA 1.813 57.928 56.287 -0.286 0.000 0.930 126 K CB -0.454 31.836 32.500 -0.350 0.000 0.720 126 K HN 0.255 nan 8.250 nan 0.000 0.450 127 Y N 2.339 122.391 120.300 -0.415 0.000 2.561 127 Y HA -0.025 4.522 4.550 -0.004 0.000 0.291 127 Y C 2.154 177.898 175.900 -0.260 0.000 1.141 127 Y CA 1.066 58.810 58.100 -0.593 0.000 1.303 127 Y CB -0.402 37.439 38.460 -1.031 0.000 1.015 127 Y HN 0.302 nan 8.280 nan 0.000 0.547 128 T N -2.395 112.153 114.554 -0.010 0.000 3.188 128 T HA 0.469 4.816 4.350 -0.004 0.000 0.250 128 T C 0.855 175.814 174.700 0.432 0.000 1.077 128 T CA -0.028 62.217 62.100 0.241 0.000 0.967 128 T CB -0.601 68.391 68.868 0.208 0.000 1.006 128 T HN 0.206 nan 8.240 nan 0.000 0.552 129 A N 1.931 124.918 122.820 0.278 0.000 2.546 129 A HA 0.514 4.831 4.320 -0.004 0.000 0.243 129 A C -0.026 177.754 177.584 0.327 0.000 1.063 129 A CA -0.398 51.770 52.037 0.219 0.000 0.757 129 A CB -0.662 18.431 19.000 0.156 0.000 0.991 129 A HN 0.775 nan 8.150 nan 0.000 0.503 130 F N -0.219 119.832 119.950 0.169 0.000 2.629 130 F HA 0.840 5.364 4.527 -0.004 0.000 0.316 130 F C -0.338 175.534 175.800 0.119 0.000 1.081 130 F CA -0.832 57.252 58.000 0.139 0.000 0.954 130 F CB 1.563 40.644 39.000 0.135 0.000 1.337 130 F HN 0.301 nan 8.300 nan 0.000 0.474 131 T N 2.913 117.635 114.554 0.280 0.000 2.879 131 T HA 0.517 4.865 4.350 -0.004 0.000 0.290 131 T C -0.455 174.371 174.700 0.210 0.000 0.993 131 T CA -0.413 61.769 62.100 0.137 0.000 0.975 131 T CB 1.310 70.226 68.868 0.080 0.000 0.981 131 T HN 0.585 nan 8.240 nan 0.000 0.439 132 I N 6.085 126.759 120.570 0.173 0.000 2.363 132 I HA 0.232 4.400 4.170 -0.004 0.000 0.292 132 I C -1.786 174.379 176.117 0.080 0.000 1.075 132 I CA -2.063 59.328 61.300 0.152 0.000 1.333 132 I CB 0.587 38.682 38.000 0.158 0.000 1.415 132 I HN 0.296 nan 8.210 nan 0.000 0.502 133 P HA 0.073 nan 4.420 nan 0.000 0.272 133 P C -0.517 176.801 177.300 0.030 0.000 1.223 133 P CA -0.370 62.764 63.100 0.057 0.000 0.784 133 P CB 0.891 32.639 31.700 0.080 0.000 0.923 134 S N 1.507 117.218 115.700 0.019 0.000 2.537 134 S HA 0.319 4.787 4.470 -0.004 0.000 0.275 134 S C 0.679 175.284 174.600 0.009 0.000 1.272 134 S CA -0.854 57.349 58.200 0.006 0.000 1.050 134 S CB -0.299 62.900 63.200 -0.001 0.000 0.961 134 S HN 0.309 nan 8.310 nan 0.000 0.496 135 I N 3.299 123.870 120.570 0.001 0.000 3.492 135 I HA -0.202 3.966 4.170 -0.004 0.000 0.310 135 I C 1.082 177.205 176.117 0.009 0.000 1.254 135 I CA 0.690 61.991 61.300 0.001 0.000 1.378 135 I CB -1.198 36.799 38.000 -0.006 0.000 1.457 135 I HN 0.830 nan 8.210 nan 0.000 0.524 136 N N 5.197 123.908 118.700 0.019 0.000 2.861 136 N HA -0.251 4.486 4.740 -0.004 0.000 0.247 136 N C 0.309 175.831 175.510 0.021 0.000 1.117 136 N CA 0.947 54.011 53.050 0.022 0.000 0.703 136 N CB -0.839 37.658 38.487 0.016 0.000 1.052 136 N HN 0.987 nan 8.380 nan 0.000 0.555 137 N N -0.066 118.650 118.700 0.025 0.000 2.696 137 N HA -0.255 4.482 4.740 -0.004 0.000 0.256 137 N C 0.798 176.314 175.510 0.011 0.000 1.031 137 N CA 1.161 54.224 53.050 0.021 0.000 0.730 137 N CB -0.342 38.160 38.487 0.024 0.000 0.894 137 N HN 0.725 nan 8.380 nan 0.000 0.544 138 E N 0.063 120.267 120.200 0.007 0.000 1.997 138 E HA -0.103 4.244 4.350 -0.004 0.000 0.196 138 E C 0.931 177.529 176.600 -0.004 0.000 0.990 138 E CA 1.843 58.244 56.400 0.000 0.000 0.845 138 E CB 0.068 29.766 29.700 -0.003 0.000 0.795 138 E HN 0.577 nan 8.360 nan 0.000 0.479 139 T N -1.798 112.752 114.554 -0.007 0.000 2.645 139 T HA 0.450 4.798 4.350 -0.004 0.000 0.273 139 T C -2.676 172.015 174.700 -0.015 0.000 0.960 139 T CA -1.545 60.547 62.100 -0.013 0.000 1.051 139 T CB 0.836 69.694 68.868 -0.018 0.000 1.366 139 T HN 0.078 nan 8.240 nan 0.000 0.536 140 P HA 0.270 nan 4.420 nan 0.000 0.265 140 P C 0.392 177.671 177.300 -0.035 0.000 1.187 140 P CA 0.130 63.211 63.100 -0.032 0.000 0.766 140 P CB -0.034 31.638 31.700 -0.046 0.000 0.820 141 G N 2.147 110.929 108.800 -0.030 0.000 2.580 141 G HA2 0.430 4.387 3.960 -0.004 0.000 0.278 141 G HA3 0.430 4.387 3.960 -0.004 0.000 0.278 141 G C -0.116 174.738 174.900 -0.077 0.000 1.212 141 G CA -0.958 44.125 45.100 -0.028 0.000 0.939 141 G HN 0.463 nan 8.290 nan 0.000 0.513 142 I N 0.696 121.214 120.570 -0.087 0.000 2.363 142 I HA 0.187 4.354 4.170 -0.004 0.000 0.292 142 I C 0.692 176.621 176.117 -0.314 0.000 1.075 142 I CA 0.038 61.211 61.300 -0.212 0.000 1.333 142 I CB 0.499 38.397 38.000 -0.170 0.000 1.415 142 I HN 0.200 nan 8.210 nan 0.000 0.502 143 R N 5.728 125.984 120.500 -0.407 0.000 2.265 143 R HA 0.542 4.879 4.340 -0.004 0.000 0.319 143 R C -1.182 174.731 176.300 -0.644 0.000 1.006 143 R CA -0.396 55.461 56.100 -0.405 0.000 0.880 143 R CB 1.163 31.317 30.300 -0.243 0.000 1.077 143 R HN 0.427 nan 8.270 nan 0.000 0.454 144 Y N 0.371 120.308 120.300 -0.605 0.000 2.686 144 Y HA 0.373 4.920 4.550 -0.004 0.000 0.330 144 Y C -0.054 175.495 175.900 -0.586 0.000 1.082 144 Y CA -0.722 56.971 58.100 -0.679 0.000 1.158 144 Y CB 1.813 39.689 38.460 -0.973 0.000 1.333 144 Y HN 0.429 nan 8.280 nan 0.000 0.519 145 Q N 0.075 119.788 119.800 -0.145 0.000 2.479 145 Q HA 0.343 4.680 4.340 -0.004 0.000 0.276 145 Q C -2.267 173.755 176.000 0.038 0.000 0.989 145 Q CA -0.784 55.034 55.803 0.025 0.000 0.864 145 Q CB 1.565 30.308 28.738 0.008 0.000 1.444 145 Q HN 0.703 nan 8.270 nan 0.000 0.388 146 Y N 1.927 122.315 120.300 0.147 0.000 2.336 146 Y HA 0.221 4.769 4.550 -0.004 0.000 0.331 146 Y C 1.054 176.965 175.900 0.019 0.000 1.211 146 Y CA 0.460 58.609 58.100 0.082 0.000 1.346 146 Y CB 0.904 39.410 38.460 0.078 0.000 1.271 146 Y HN 0.689 nan 8.280 nan 0.000 0.538 147 N N 0.490 119.270 118.700 0.133 0.000 2.257 147 N HA 0.081 4.819 4.740 -0.004 0.000 0.200 147 N C -0.497 175.077 175.510 0.107 0.000 1.163 147 N CA 0.422 53.522 53.050 0.084 0.000 0.891 147 N CB 0.862 39.368 38.487 0.032 0.000 1.067 147 N HN 0.369 nan 8.380 nan 0.000 0.497 148 V N -1.773 118.234 119.914 0.156 0.000 3.158 148 V HA 0.534 4.652 4.120 -0.004 0.000 0.315 148 V C 0.249 176.442 176.094 0.165 0.000 1.148 148 V CA -1.149 61.248 62.300 0.161 0.000 1.042 148 V CB 1.421 33.335 31.823 0.153 0.000 1.101 148 V HN -0.131 nan 8.190 nan 0.000 0.448 149 L N 2.368 123.693 121.223 0.171 0.000 2.597 149 L HA 0.274 4.612 4.340 -0.004 0.000 0.271 149 L C -2.202 174.761 176.870 0.156 0.000 1.157 149 L CA -1.017 53.889 54.840 0.110 0.000 0.928 149 L CB -0.056 42.037 42.059 0.057 0.000 1.216 149 L HN 0.486 nan 8.230 nan 0.000 0.481 150 P HA 0.048 nan 4.420 nan 0.000 0.271 150 P C -0.587 176.789 177.300 0.126 0.000 1.216 150 P CA -0.499 62.456 63.100 -0.241 0.000 0.776 150 P CB 0.579 31.808 31.700 -0.786 0.000 0.881 151 Q N 2.176 122.158 119.800 0.304 0.000 2.289 151 Q HA 0.365 4.702 4.340 -0.004 0.000 0.273 151 Q C 1.256 177.424 176.000 0.281 0.000 1.029 151 Q CA 1.636 57.593 55.803 0.256 0.000 0.896 151 Q CB -0.718 28.077 28.738 0.095 0.000 1.182 151 Q HN 0.773 nan 8.270 nan 0.000 0.385 152 G N 2.900 111.846 108.800 0.243 0.000 2.157 152 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.248 152 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.248 152 G C -0.530 174.516 174.900 0.244 0.000 0.979 152 G CA 0.030 45.274 45.100 0.242 0.000 0.650 152 G HN 0.637 nan 8.290 nan 0.000 0.529 153 W N 1.361 122.578 121.300 -0.138 0.000 2.313 153 W HA 0.641 5.298 4.660 -0.004 0.000 0.328 153 W C 1.310 177.704 176.519 -0.208 0.000 1.197 153 W CA -0.628 56.519 57.345 -0.330 0.000 1.235 153 W CB 0.882 29.983 29.460 -0.598 0.000 1.158 153 W HN 0.024 nan 8.180 nan 0.000 0.578 154 K N 2.087 121.967 120.400 -0.866 0.000 2.044 154 K HA -0.152 4.166 4.320 -0.004 0.000 0.210 154 K C 1.717 177.673 176.600 -1.074 0.000 1.049 154 K CA 2.040 57.861 56.287 -0.778 0.000 0.927 154 K CB -0.672 31.512 32.500 -0.527 0.000 0.713 154 K HN 0.742 nan 8.250 nan 0.000 0.443 155 G N -0.669 106.900 108.800 -2.051 0.000 2.880 155 G HA2 -0.054 3.903 3.960 -0.004 0.000 0.209 155 G HA3 -0.054 3.903 3.960 -0.004 0.000 0.209 155 G C 1.178 175.371 174.900 -1.177 0.000 1.157 155 G CA 0.144 43.937 45.100 -2.178 0.000 0.779 155 G HN 0.221 nan 8.290 nan 0.000 0.539 156 S N 1.831 117.089 115.700 -0.736 0.000 2.351 156 S HA -0.081 4.386 4.470 -0.004 0.000 0.220 156 S C 0.318 174.498 174.600 -0.702 0.000 1.035 156 S CA 1.529 59.370 58.200 -0.600 0.000 1.031 156 S CB -0.738 62.040 63.200 -0.703 0.000 0.928 156 S HN 0.350 nan 8.310 nan 0.000 0.433 157 P HA -0.134 nan 4.420 nan 0.000 0.215 157 P C 1.292 178.494 177.300 -0.164 0.000 1.157 157 P CA 1.777 64.744 63.100 -0.222 0.000 0.874 157 P CB -0.169 31.459 31.700 -0.121 0.000 0.790 158 A N -0.370 122.267 122.820 -0.304 0.000 1.898 158 A HA -0.106 4.212 4.320 -0.004 0.000 0.216 158 A C 2.407 179.873 177.584 -0.197 0.000 1.181 158 A CA 1.278 53.170 52.037 -0.242 0.000 0.620 158 A CB -1.453 17.358 19.000 -0.315 0.000 0.819 158 A HN 0.119 nan 8.150 nan 0.000 0.442 159 I N -1.777 118.626 120.570 -0.279 0.000 2.252 159 I HA -0.182 3.985 4.170 -0.004 0.000 0.245 159 I C 2.339 178.431 176.117 -0.042 0.000 1.102 159 I CA 1.271 62.484 61.300 -0.145 0.000 1.385 159 I CB -0.350 37.570 38.000 -0.133 0.000 1.064 159 I HN 0.428 nan 8.210 nan 0.000 0.414 160 F N 2.091 121.936 119.950 -0.175 0.000 2.069 160 F HA -0.321 4.203 4.527 -0.005 0.000 0.298 160 F C 2.640 178.411 175.800 -0.048 0.000 1.113 160 F CA 2.183 60.139 58.000 -0.074 0.000 1.214 160 F CB -0.682 38.310 39.000 -0.014 0.000 0.978 160 F HN -0.007 nan 8.300 nan 0.000 0.474 161 Q N 0.553 120.241 119.800 -0.186 0.000 2.062 161 Q HA -0.226 4.112 4.340 -0.004 0.000 0.209 161 Q C 2.333 178.190 176.000 -0.239 0.000 0.996 161 Q CA 2.933 58.587 55.803 -0.248 0.000 0.859 161 Q CB -0.871 27.808 28.738 -0.097 0.000 0.920 161 Q HN 0.450 nan 8.270 nan 0.000 0.415 162 S N -0.401 115.212 115.700 -0.145 0.000 2.370 162 S HA -0.156 4.312 4.470 -0.004 0.000 0.226 162 S C 2.041 176.548 174.600 -0.155 0.000 1.033 162 S CA 1.183 59.317 58.200 -0.110 0.000 1.011 162 S CB -0.430 62.738 63.200 -0.053 0.000 0.852 162 S HN 0.453 nan 8.310 nan 0.000 0.457 163 S N 1.428 117.022 115.700 -0.176 0.000 2.370 163 S HA -0.142 4.325 4.470 -0.004 0.000 0.226 163 S C 1.897 176.337 174.600 -0.268 0.000 1.033 163 S CA 1.629 59.720 58.200 -0.181 0.000 1.011 163 S CB -0.375 62.765 63.200 -0.102 0.000 0.852 163 S HN 0.445 nan 8.310 nan 0.000 0.457 164 M N 1.981 121.348 119.600 -0.389 0.000 2.159 164 M HA -0.068 4.410 4.480 -0.004 0.000 0.263 164 M C 1.937 178.082 176.300 -0.258 0.000 1.063 164 M CA 1.624 56.695 55.300 -0.381 0.000 1.110 164 M CB -1.321 30.945 32.600 -0.556 0.000 1.374 164 M HN 0.167 nan 8.290 nan 0.000 0.411 165 T N 0.421 114.844 114.554 -0.218 0.000 2.708 165 T HA -0.164 4.184 4.350 -0.004 0.000 0.266 165 T C 1.890 176.503 174.700 -0.145 0.000 1.037 165 T CA 1.735 63.746 62.100 -0.147 0.000 1.146 165 T CB -0.225 68.578 68.868 -0.108 0.000 0.865 165 T HN 0.421 nan 8.240 nan 0.000 0.435 166 K N 0.331 120.627 120.400 -0.173 0.000 2.063 166 K HA -0.006 4.311 4.320 -0.004 0.000 0.208 166 K C 2.243 178.677 176.600 -0.276 0.000 1.048 166 K CA 1.146 57.317 56.287 -0.194 0.000 0.928 166 K CB -0.296 32.084 32.500 -0.201 0.000 0.713 166 K HN 0.335 nan 8.250 nan 0.000 0.442 167 I N 0.900 121.254 120.570 -0.360 0.000 2.226 167 I HA -0.287 3.880 4.170 -0.004 0.000 0.245 167 I C 1.996 178.016 176.117 -0.162 0.000 1.100 167 I CA 1.169 62.179 61.300 -0.484 0.000 1.374 167 I CB -0.127 37.589 38.000 -0.474 0.000 1.057 167 I HN 0.145 nan 8.210 nan 0.000 0.413 168 L N 0.168 121.331 121.223 -0.100 0.000 2.313 168 L HA -0.122 4.216 4.340 -0.004 0.000 0.214 168 L C 2.481 179.380 176.870 0.048 0.000 1.119 168 L CA 0.627 55.468 54.840 0.001 0.000 0.809 168 L CB -0.520 41.510 42.059 -0.048 0.000 0.933 168 L HN 0.309 nan 8.230 nan 0.000 0.449 169 E N 1.281 121.477 120.200 -0.007 0.000 2.048 169 E HA -0.243 4.104 4.350 -0.004 0.000 0.202 169 E C -0.554 176.059 176.600 0.021 0.000 1.021 169 E CA 2.013 58.412 56.400 -0.002 0.000 0.825 169 E CB -0.746 28.934 29.700 -0.033 0.000 0.756 169 E HN 0.296 nan 8.360 nan 0.000 0.454 170 P HA -0.188 nan 4.420 nan 0.000 0.215 170 P C 1.511 178.784 177.300 -0.045 0.000 1.153 170 P CA 1.232 64.337 63.100 0.009 0.000 0.853 170 P CB -0.379 31.361 31.700 0.066 0.000 0.788 171 F N 1.200 121.016 119.950 -0.223 0.000 2.171 171 F HA -0.085 4.439 4.527 -0.006 0.000 0.300 171 F C 2.536 178.270 175.800 -0.111 0.000 1.090 171 F CA 1.292 59.153 58.000 -0.232 0.000 1.293 171 F CB -0.358 38.490 39.000 -0.254 0.000 1.013 171 F HN -0.285 nan 8.300 nan 0.000 0.486 172 R N 0.281 120.856 120.500 0.125 0.000 2.066 172 R HA -0.127 4.210 4.340 -0.004 0.000 0.232 172 R C 2.289 178.565 176.300 -0.040 0.000 1.131 172 R CA 1.523 57.660 56.100 0.062 0.000 0.955 172 R CB -0.321 30.012 30.300 0.055 0.000 0.851 172 R HN 0.260 nan 8.270 nan 0.000 0.432 173 K N 0.713 121.084 120.400 -0.049 0.000 2.032 173 K HA -0.197 4.120 4.320 -0.004 0.000 0.209 173 K C 2.045 178.584 176.600 -0.102 0.000 1.048 173 K CA 1.553 57.804 56.287 -0.061 0.000 0.927 173 K CB -0.055 32.419 32.500 -0.044 0.000 0.712 173 K HN 0.283 nan 8.250 nan 0.000 0.441 174 Q N 0.099 119.801 119.800 -0.163 0.000 2.472 174 Q HA -0.000 4.337 4.340 -0.004 0.000 0.208 174 Q C -0.124 175.718 176.000 -0.263 0.000 0.958 174 Q CA 0.486 56.166 55.803 -0.205 0.000 0.932 174 Q CB 0.270 28.862 28.738 -0.243 0.000 1.007 174 Q HN 0.227 nan 8.270 nan 0.000 0.508 175 N N -0.084 118.445 118.700 -0.286 0.000 2.687 175 N HA 0.143 4.881 4.740 -0.004 0.000 0.275 175 N C -2.416 173.028 175.510 -0.109 0.000 1.789 175 N CA -0.861 52.037 53.050 -0.253 0.000 0.806 175 N CB 1.274 39.475 38.487 -0.477 0.000 1.256 175 N HN -0.009 nan 8.380 nan 0.000 0.500 176 P HA -0.056 nan 4.420 nan 0.000 0.219 176 P C 0.300 177.595 177.300 -0.009 0.000 1.146 176 P CA 1.160 64.241 63.100 -0.032 0.000 0.808 176 P CB 0.350 32.031 31.700 -0.031 0.000 0.779 177 D N -0.560 119.835 120.400 -0.009 0.000 2.434 177 D HA 0.172 4.809 4.640 -0.004 0.000 0.232 177 D C 0.382 176.705 176.300 0.038 0.000 1.166 177 D CA 0.311 54.318 54.000 0.011 0.000 0.830 177 D CB 0.147 40.949 40.800 0.004 0.000 0.960 177 D HN 0.263 nan 8.370 nan 0.000 0.497 178 I N 1.066 121.671 120.570 0.058 0.000 2.498 178 I HA 0.147 4.315 4.170 -0.004 0.000 0.290 178 I C -0.054 176.132 176.117 0.115 0.000 1.032 178 I CA -1.254 60.112 61.300 0.111 0.000 1.073 178 I CB 2.524 40.625 38.000 0.169 0.000 1.251 178 I HN -0.266 nan 8.210 nan 0.000 0.426 179 V N 5.217 125.209 119.914 0.129 0.000 2.407 179 V HA 0.638 4.756 4.120 -0.004 0.000 0.278 179 V C -0.380 175.816 176.094 0.171 0.000 1.037 179 V CA -0.323 62.056 62.300 0.131 0.000 0.900 179 V CB 1.170 33.099 31.823 0.176 0.000 0.983 179 V HN 0.526 nan 8.190 nan 0.000 0.459 180 I N 5.448 126.081 120.570 0.105 0.000 2.466 180 I HA 0.475 4.642 4.170 -0.004 0.000 0.289 180 I C -1.136 175.014 176.117 0.055 0.000 1.026 180 I CA -0.469 60.893 61.300 0.102 0.000 1.078 180 I CB 1.895 39.915 38.000 0.033 0.000 1.249 180 I HN 0.587 nan 8.210 nan 0.000 0.429 181 Y N 4.574 124.865 120.300 -0.015 0.000 2.331 181 Y HA 0.379 4.926 4.550 -0.005 0.000 0.338 181 Y C 0.086 175.931 175.900 -0.093 0.000 0.976 181 Y CA -0.581 57.523 58.100 0.007 0.000 1.137 181 Y CB 1.567 40.106 38.460 0.132 0.000 1.172 181 Y HN 0.460 nan 8.280 nan 0.000 0.478 182 Q N 3.564 123.398 119.800 0.057 0.000 2.296 182 Q HA 0.228 4.566 4.340 -0.004 0.000 0.257 182 Q C -1.599 174.486 176.000 0.142 0.000 0.942 182 Q CA -0.535 55.270 55.803 0.002 0.000 0.939 182 Q CB 1.383 30.095 28.738 -0.044 0.000 1.198 182 Q HN 0.651 nan 8.270 nan 0.000 0.429 183 Y N 4.992 125.279 120.300 -0.022 0.000 2.344 183 Y HA 0.194 4.742 4.550 -0.003 0.000 0.328 183 Y C 0.059 176.039 175.900 0.133 0.000 1.067 183 Y CA -0.353 57.827 58.100 0.134 0.000 1.247 183 Y CB 0.426 39.094 38.460 0.347 0.000 1.113 183 Y HN 0.837 nan 8.280 nan 0.000 0.465 184 M N 1.025 120.496 119.600 -0.215 0.000 7.319 184 M HA -0.377 4.101 4.480 -0.004 0.000 0.298 184 M C 0.813 177.252 176.300 0.233 0.000 0.480 184 M CA 2.352 57.623 55.300 -0.048 0.000 1.311 184 M CB -1.096 31.421 32.600 -0.138 0.000 0.421 184 M HN 0.729 nan 8.290 nan 0.000 0.605 185 D N 0.303 120.806 120.400 0.172 0.000 2.339 185 D HA 0.137 4.774 4.640 -0.004 0.000 0.217 185 D C 0.078 176.455 176.300 0.129 0.000 1.050 185 D CA 0.444 54.562 54.000 0.198 0.000 0.856 185 D CB -0.200 40.545 40.800 -0.092 0.000 0.922 185 D HN 0.349 nan 8.370 nan 0.000 0.518 186 D N 0.445 120.899 120.400 0.089 0.000 2.387 186 D HA 0.450 5.087 4.640 -0.004 0.000 0.251 186 D C -0.487 175.628 176.300 -0.309 0.000 1.141 186 D CA -0.417 53.534 54.000 -0.082 0.000 0.987 186 D CB 1.893 42.678 40.800 -0.025 0.000 1.116 186 D HN -0.007 nan 8.370 nan 0.000 0.491 187 L N 1.729 122.632 121.223 -0.533 0.000 2.596 187 L HA 0.220 4.558 4.340 -0.004 0.000 0.265 187 L C -1.887 174.671 176.870 -0.520 0.000 0.962 187 L CA -0.513 54.035 54.840 -0.486 0.000 0.891 187 L CB 0.953 42.887 42.059 -0.208 0.000 1.248 187 L HN 0.192 nan 8.230 nan 0.000 0.410 188 Y N 4.036 124.300 120.300 -0.060 0.000 2.330 188 Y HA 0.749 5.296 4.550 -0.005 0.000 0.336 188 Y C 0.041 175.926 175.900 -0.025 0.000 1.036 188 Y CA -1.310 56.705 58.100 -0.141 0.000 1.125 188 Y CB 1.539 39.798 38.460 -0.335 0.000 1.194 188 Y HN 0.225 nan 8.280 nan 0.000 0.469 189 V N 2.461 122.445 119.914 0.116 0.000 2.540 189 V HA 0.890 5.007 4.120 -0.004 0.000 0.302 189 V C 0.135 176.334 176.094 0.175 0.000 1.035 189 V CA -0.781 61.607 62.300 0.147 0.000 0.873 189 V CB 1.777 33.671 31.823 0.118 0.000 0.992 189 V HN 0.969 nan 8.190 nan 0.000 0.428 190 G N 2.322 111.222 108.800 0.167 0.000 2.591 190 G HA2 0.773 4.730 3.960 -0.004 0.000 0.306 190 G HA3 0.773 4.730 3.960 -0.004 0.000 0.306 190 G C -0.763 174.200 174.900 0.105 0.000 1.334 190 G CA -0.191 44.965 45.100 0.092 0.000 0.981 190 G HN 1.008 nan 8.290 nan 0.000 0.491 191 S N -0.244 115.466 115.700 0.017 0.000 2.607 191 S HA 0.550 5.018 4.470 -0.004 0.000 0.273 191 S C -1.117 173.460 174.600 -0.037 0.000 1.148 191 S CA -0.801 57.423 58.200 0.040 0.000 0.833 191 S CB 2.483 65.785 63.200 0.170 0.000 1.130 191 S HN 0.310 nan 8.310 nan 0.000 0.470 192 D N 1.049 121.446 120.400 -0.005 0.000 2.615 192 D HA 0.349 4.987 4.640 -0.004 0.000 0.236 192 D C -0.298 175.999 176.300 -0.006 0.000 1.233 192 D CA 0.077 54.065 54.000 -0.019 0.000 0.829 192 D CB 0.103 40.896 40.800 -0.011 0.000 1.024 192 D HN 0.422 nan 8.370 nan 0.000 0.490 193 L N 0.703 121.931 121.223 0.008 0.000 2.360 193 L HA 0.292 4.630 4.340 -0.004 0.000 0.271 193 L C 0.408 177.294 176.870 0.026 0.000 1.057 193 L CA -0.972 53.891 54.840 0.038 0.000 0.803 193 L CB 0.989 43.106 42.059 0.097 0.000 1.207 193 L HN -0.238 nan 8.230 nan 0.000 0.445 194 E N 1.805 122.026 120.200 0.035 0.000 2.290 194 E HA 0.145 4.492 4.350 -0.004 0.000 0.277 194 E C 1.006 177.645 176.600 0.065 0.000 1.035 194 E CA -0.301 56.117 56.400 0.031 0.000 0.873 194 E CB 0.435 30.150 29.700 0.025 0.000 1.029 194 E HN 0.493 nan 8.360 nan 0.000 0.419 195 I N 0.938 121.548 120.570 0.067 0.000 3.938 195 I HA -0.450 3.717 4.170 -0.004 0.000 0.148 195 I C 2.003 178.196 176.117 0.128 0.000 0.715 195 I CA 2.131 63.500 61.300 0.114 0.000 0.935 195 I CB -1.682 36.364 38.000 0.077 0.000 0.757 195 I HN 0.593 nan 8.210 nan 0.000 0.267 196 G N 0.410 109.258 108.800 0.079 0.000 2.833 196 G HA2 -0.393 3.564 3.960 -0.004 0.000 0.226 196 G HA3 -0.393 3.564 3.960 -0.004 0.000 0.226 196 G C 1.403 176.344 174.900 0.068 0.000 1.228 196 G CA 1.851 46.987 45.100 0.061 0.000 0.779 196 G HN 0.777 nan 8.290 nan 0.000 0.651 197 Q N -0.950 118.894 119.800 0.074 0.000 2.135 197 Q HA -0.149 4.189 4.340 -0.004 0.000 0.204 197 Q C 2.309 178.368 176.000 0.098 0.000 0.981 197 Q CA 1.549 57.395 55.803 0.072 0.000 0.856 197 Q CB -0.265 28.513 28.738 0.066 0.000 0.902 197 Q HN 0.810 nan 8.270 nan 0.000 0.425 198 H N 1.055 120.149 119.070 0.040 0.000 2.321 198 H HA -0.022 4.533 4.556 -0.002 0.000 0.300 198 H C 1.936 177.299 175.328 0.058 0.000 1.087 198 H CA 1.676 57.755 56.048 0.051 0.000 1.319 198 H CB 0.190 29.979 29.762 0.046 0.000 1.379 198 H HN 0.031 nan 8.280 nan 0.000 0.501 199 R N -0.712 119.772 120.500 -0.027 0.000 2.120 199 R HA -0.091 4.247 4.340 -0.004 0.000 0.234 199 R C 2.181 178.446 176.300 -0.059 0.000 1.123 199 R CA 1.632 57.689 56.100 -0.072 0.000 0.975 199 R CB -0.274 30.037 30.300 0.019 0.000 0.866 199 R HN 0.391 nan 8.270 nan 0.000 0.446 200 T N 1.047 115.592 114.554 -0.014 0.000 2.737 200 T HA -0.077 4.270 4.350 -0.004 0.000 0.265 200 T C 1.766 176.476 174.700 0.016 0.000 1.038 200 T CA 0.880 62.986 62.100 0.009 0.000 1.144 200 T CB 0.013 68.896 68.868 0.025 0.000 0.866 200 T HN 0.062 nan 8.240 nan 0.000 0.434 201 K N 0.764 121.169 120.400 0.007 0.000 2.097 201 K HA 0.036 4.353 4.320 -0.004 0.000 0.205 201 K C 2.215 178.856 176.600 0.068 0.000 1.050 201 K CA 0.676 57.005 56.287 0.070 0.000 0.938 201 K CB -0.414 32.136 32.500 0.084 0.000 0.718 201 K HN 0.293 nan 8.250 nan 0.000 0.442 202 I N 1.091 121.598 120.570 -0.106 0.000 2.142 202 I HA -0.223 3.945 4.170 -0.004 0.000 0.240 202 I C 2.223 178.316 176.117 -0.040 0.000 1.078 202 I CA 1.286 62.511 61.300 -0.125 0.000 1.343 202 I CB -1.011 36.854 38.000 -0.224 0.000 1.046 202 I HN 0.120 nan 8.210 nan 0.000 0.405 203 E N 0.932 121.121 120.200 -0.017 0.000 2.085 203 E HA -0.261 4.087 4.350 -0.004 0.000 0.194 203 E C 2.145 178.778 176.600 0.055 0.000 0.994 203 E CA 1.521 57.931 56.400 0.016 0.000 0.801 203 E CB -0.236 29.475 29.700 0.018 0.000 0.743 203 E HN 0.447 nan 8.360 nan 0.000 0.453 204 E N -0.506 119.753 120.200 0.097 0.000 2.077 204 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 204 E C 2.070 178.805 176.600 0.224 0.000 0.989 204 E CA 1.066 57.570 56.400 0.173 0.000 0.800 204 E CB -0.160 29.666 29.700 0.210 0.000 0.746 204 E HN 0.228 nan 8.360 nan 0.000 0.452 205 L N 1.662 122.963 121.223 0.130 0.000 1.994 205 L HA -0.186 4.152 4.340 -0.004 0.000 0.208 205 L C 2.602 179.422 176.870 -0.083 0.000 1.071 205 L CA 1.987 56.684 54.840 -0.237 0.000 0.745 205 L CB -0.632 41.101 42.059 -0.544 0.000 0.892 205 L HN 0.036 nan 8.230 nan 0.000 0.431 206 R N -0.704 119.775 120.500 -0.036 0.000 2.103 206 R HA -0.227 4.111 4.340 -0.004 0.000 0.242 206 R C 2.212 178.541 176.300 0.049 0.000 1.142 206 R CA 2.177 58.278 56.100 0.002 0.000 0.960 206 R CB -0.337 29.968 30.300 0.008 0.000 0.858 206 R HN 0.610 nan 8.270 nan 0.000 0.439 207 Q N -1.176 118.672 119.800 0.079 0.000 2.124 207 Q HA -0.217 4.121 4.340 -0.004 0.000 0.202 207 Q C 2.016 178.099 176.000 0.139 0.000 0.977 207 Q CA 1.791 57.651 55.803 0.095 0.000 0.850 207 Q CB -0.224 28.574 28.738 0.100 0.000 0.901 207 Q HN 0.534 nan 8.270 nan 0.000 0.429 208 H N 0.487 119.621 119.070 0.106 0.000 2.389 208 H HA -0.038 4.515 4.556 -0.004 0.000 0.299 208 H C 1.732 177.209 175.328 0.248 0.000 1.081 208 H CA 1.302 57.465 56.048 0.192 0.000 1.345 208 H CB 0.002 29.898 29.762 0.223 0.000 1.393 208 H HN 0.105 nan 8.280 nan 0.000 0.520 209 L N -0.784 120.495 121.223 0.093 0.000 2.044 209 L HA -0.109 4.229 4.340 -0.004 0.000 0.205 209 L C 2.330 179.252 176.870 0.087 0.000 1.075 209 L CA 0.767 55.644 54.840 0.062 0.000 0.747 209 L CB -0.421 41.653 42.059 0.025 0.000 0.903 209 L HN 0.282 nan 8.230 nan 0.000 0.435 210 L N 0.215 121.472 121.223 0.057 0.000 2.079 210 L HA -0.209 4.128 4.340 -0.004 0.000 0.210 210 L C 2.607 179.475 176.870 -0.003 0.000 1.081 210 L CA 1.668 56.532 54.840 0.039 0.000 0.752 210 L CB -0.671 41.407 42.059 0.031 0.000 0.896 210 L HN 0.126 nan 8.230 nan 0.000 0.433 211 R N -1.982 118.490 120.500 -0.047 0.000 2.293 211 R HA -0.195 4.143 4.340 -0.004 0.000 0.219 211 R C 0.768 176.825 176.300 -0.405 0.000 1.091 211 R CA 1.235 57.214 56.100 -0.202 0.000 1.004 211 R CB -0.207 29.968 30.300 -0.208 0.000 0.865 211 R HN 0.499 nan 8.270 nan 0.000 0.469 212 W N -1.029 120.203 121.300 -0.112 0.000 2.818 212 W HA 0.311 4.968 4.660 -0.005 0.000 0.403 212 W C 0.882 177.380 176.519 -0.034 0.000 0.991 212 W CA 0.301 57.588 57.345 -0.096 0.000 1.925 212 W CB 1.104 30.462 29.460 -0.169 0.000 1.166 212 W HN 0.206 nan 8.180 nan 0.000 0.605 213 G N 0.882 109.758 108.800 0.127 0.000 2.159 213 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.256 213 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.256 213 G C -0.251 174.727 174.900 0.131 0.000 0.977 213 G CA -0.167 45.003 45.100 0.117 0.000 0.652 213 G HN 0.156 nan 8.290 nan 0.000 0.531 214 L N 1.627 122.928 121.223 0.130 0.000 2.298 214 L HA 0.595 4.933 4.340 -0.004 0.000 0.284 214 L C 0.781 177.702 176.870 0.085 0.000 1.013 214 L CA -0.413 54.501 54.840 0.123 0.000 0.824 214 L CB 1.901 44.043 42.059 0.138 0.000 1.221 214 L HN 0.235 nan 8.230 nan 0.000 0.418 215 T N 1.122 115.722 114.554 0.076 0.000 2.897 215 T HA 0.590 4.938 4.350 -0.004 0.000 0.294 215 T C 0.085 174.815 174.700 0.050 0.000 1.004 215 T CA -0.213 61.920 62.100 0.056 0.000 1.106 215 T CB 0.978 69.875 68.868 0.047 0.000 0.949 215 T HN 0.758 nan 8.240 nan 0.000 0.520 216 T N 2.031 116.613 114.554 0.046 0.000 2.865 216 T HA 0.756 5.103 4.350 -0.004 0.000 0.294 216 T C -3.037 171.700 174.700 0.062 0.000 1.119 216 T CA -1.695 60.431 62.100 0.044 0.000 1.007 216 T CB 1.364 70.251 68.868 0.031 0.000 1.225 216 T HN 0.561 nan 8.240 nan 0.000 0.515 217 P HA 0.411 nan 4.420 nan 0.000 0.278 217 P C -1.127 176.267 177.300 0.157 0.000 1.238 217 P CA -0.243 62.943 63.100 0.143 0.000 0.794 217 P CB 0.543 32.332 31.700 0.148 0.000 0.955 218 D N 2.791 123.336 120.400 0.241 0.000 2.233 218 D HA 0.055 4.693 4.640 -0.004 0.000 0.240 218 D C 1.175 177.448 176.300 -0.045 0.000 1.074 218 D CA -0.440 53.614 54.000 0.090 0.000 0.838 218 D CB 1.383 42.231 40.800 0.080 0.000 1.124 218 D HN 0.324 nan 8.370 nan 0.000 0.475 219 K N 2.223 122.611 120.400 -0.021 0.000 2.946 219 K HA -0.353 3.965 4.320 -0.004 0.000 0.256 219 K C 1.212 177.771 176.600 -0.068 0.000 0.721 219 K CA 1.959 58.227 56.287 -0.031 0.000 1.156 219 K CB -0.543 31.936 32.500 -0.035 0.000 1.047 219 K HN 0.453 nan 8.250 nan 0.000 0.650 220 K N -0.264 120.019 120.400 -0.194 0.000 2.442 220 K HA -0.142 4.175 4.320 -0.004 0.000 0.199 220 K C 1.618 178.087 176.600 -0.219 0.000 1.044 220 K CA 1.245 57.389 56.287 -0.238 0.000 0.941 220 K CB -0.202 32.110 32.500 -0.314 0.000 0.759 220 K HN 0.393 nan 8.250 nan 0.000 0.472 221 H N -0.142 118.955 119.070 0.045 0.000 2.705 221 H HA 0.132 4.687 4.556 -0.003 0.000 0.269 221 H C 0.099 175.463 175.328 0.060 0.000 0.998 221 H CA -0.022 56.054 56.048 0.046 0.000 1.193 221 H CB 0.287 30.072 29.762 0.037 0.000 1.485 221 H HN 0.213 nan 8.280 nan 0.000 0.521 222 Q N 1.741 121.630 119.800 0.148 0.000 2.327 222 Q HA 0.180 4.517 4.340 -0.004 0.000 0.254 222 Q C 0.072 176.171 176.000 0.165 0.000 0.952 222 Q CA -0.045 55.843 55.803 0.141 0.000 0.884 222 Q CB 1.535 30.345 28.738 0.120 0.000 1.224 222 Q HN 0.172 nan 8.270 nan 0.000 0.422 223 K N 1.567 122.092 120.400 0.208 0.000 2.276 223 K HA 0.101 4.419 4.320 -0.004 0.000 0.259 223 K C -0.281 176.532 176.600 0.355 0.000 1.001 223 K CA 0.227 56.683 56.287 0.281 0.000 0.927 223 K CB 0.462 33.173 32.500 0.352 0.000 0.969 223 K HN 0.470 nan 8.250 nan 0.000 0.490 224 E N 1.320 121.640 120.200 0.200 0.000 2.238 224 E HA 0.261 4.608 4.350 -0.004 0.000 0.267 224 E C -2.511 173.857 176.600 -0.386 0.000 0.887 224 E CA -2.354 54.045 56.400 -0.001 0.000 0.769 224 E CB 1.809 31.507 29.700 -0.003 0.000 1.187 224 E HN 0.299 nan 8.360 nan 0.000 0.416 225 P HA 0.063 nan 4.420 nan 0.000 0.266 225 P C -2.470 174.584 177.300 -0.410 0.000 1.195 225 P CA -0.811 61.736 63.100 -0.922 0.000 0.768 225 P CB -0.229 31.106 31.700 -0.609 0.000 0.838 226 P HA 0.187 nan 4.420 nan 0.000 0.271 226 P C -0.981 176.087 177.300 -0.387 0.000 1.218 226 P CA 0.122 62.913 63.100 -0.515 0.000 0.780 226 P CB 0.238 31.677 31.700 -0.436 0.000 0.901 227 F N 1.388 121.295 119.950 -0.073 0.000 2.415 227 F HA 0.327 4.851 4.527 -0.005 0.000 0.348 227 F C 0.495 176.335 175.800 0.066 0.000 1.119 227 F CA -0.639 57.362 58.000 0.002 0.000 1.069 227 F CB 0.617 39.598 39.000 -0.032 0.000 1.124 227 F HN 0.027 nan 8.300 nan 0.000 0.472 228 L N 3.874 125.263 121.223 0.277 0.000 2.315 228 L HA 0.185 4.523 4.340 -0.004 0.000 0.278 228 L C -1.063 175.968 176.870 0.267 0.000 1.088 228 L CA -0.315 54.659 54.840 0.223 0.000 0.899 228 L CB 0.160 42.301 42.059 0.138 0.000 1.277 228 L HN 0.649 nan 8.230 nan 0.000 0.431 229 W N 5.506 126.867 121.300 0.101 0.000 2.475 229 W HA 0.397 5.055 4.660 -0.002 0.000 0.317 229 W C 0.350 176.920 176.519 0.084 0.000 1.046 229 W CA -1.368 55.997 57.345 0.033 0.000 1.215 229 W CB 1.259 30.661 29.460 -0.096 0.000 1.335 229 W HN 0.409 nan 8.180 nan 0.000 0.471 230 M N 6.219 125.424 119.600 -0.659 0.000 2.076 230 M HA -0.189 4.289 4.480 -0.004 0.000 0.189 230 M C 1.288 177.246 176.300 -0.570 0.000 0.418 230 M CA 2.141 56.991 55.300 -0.750 0.000 0.384 230 M CB -1.104 30.740 32.600 -1.260 0.000 0.983 230 M HN 1.123 nan 8.290 nan 0.000 0.940 231 G N -2.473 106.105 108.800 -0.370 0.000 2.195 231 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.246 231 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.246 231 G C -0.131 174.752 174.900 -0.027 0.000 0.984 231 G CA 0.093 44.993 45.100 -0.333 0.000 0.633 231 G HN 0.623 nan 8.290 nan 0.000 0.525 232 Y N 0.130 120.576 120.300 0.243 0.000 2.534 232 Y HA 0.685 5.233 4.550 -0.003 0.000 0.329 232 Y C 0.539 176.605 175.900 0.277 0.000 1.154 232 Y CA -0.830 57.463 58.100 0.322 0.000 1.192 232 Y CB 1.406 40.053 38.460 0.312 0.000 1.275 232 Y HN 0.101 nan 8.280 nan 0.000 0.491 233 E N 2.438 122.928 120.200 0.483 0.000 2.141 233 E HA 0.408 4.755 4.350 -0.004 0.000 0.259 233 E C -1.860 174.915 176.600 0.292 0.000 0.883 233 E CA -0.380 56.197 56.400 0.295 0.000 0.744 233 E CB 0.546 30.396 29.700 0.250 0.000 1.150 233 E HN 0.577 nan 8.360 nan 0.000 0.420 234 L N 5.249 126.596 121.223 0.206 0.000 2.275 234 L HA 0.456 4.793 4.340 -0.004 0.000 0.288 234 L C 0.217 177.081 176.870 -0.010 0.000 1.046 234 L CA -0.744 54.246 54.840 0.251 0.000 0.805 234 L CB 0.899 43.147 42.059 0.316 0.000 1.193 234 L HN 0.506 nan 8.230 nan 0.000 0.426 235 H N 2.724 121.945 119.070 0.252 0.000 2.710 235 H HA 0.272 4.825 4.556 -0.005 0.000 0.361 235 H C -1.741 173.711 175.328 0.206 0.000 1.175 235 H CA -1.834 54.290 56.048 0.126 0.000 1.206 235 H CB 2.029 31.850 29.762 0.098 0.000 1.750 235 H HN 0.315 nan 8.280 nan 0.000 0.553 236 P HA -0.085 nan 4.420 nan 0.000 0.220 236 P C 0.274 177.744 177.300 0.283 0.000 1.148 236 P CA 1.322 64.524 63.100 0.171 0.000 0.803 236 P CB 0.436 32.182 31.700 0.078 0.000 0.782 237 D N -1.568 119.040 120.400 0.347 0.000 2.500 237 D HA 0.112 4.750 4.640 -0.004 0.000 0.217 237 D C 0.541 176.994 176.300 0.255 0.000 1.159 237 D CA 0.305 54.514 54.000 0.348 0.000 0.828 237 D CB 0.627 41.512 40.800 0.142 0.000 1.039 237 D HN 0.359 nan 8.370 nan 0.000 0.512 238 K N -0.350 120.189 120.400 0.232 0.000 2.579 238 K HA 0.513 4.831 4.320 -0.004 0.000 0.284 238 K C -1.355 175.336 176.600 0.151 0.000 0.990 238 K CA -1.166 55.092 56.287 -0.049 0.000 0.880 238 K CB 1.951 34.385 32.500 -0.110 0.000 1.488 238 K HN -0.025 nan 8.250 nan 0.000 0.425 239 W N 0.167 121.421 121.300 -0.077 0.000 3.047 239 W HA 0.771 5.427 4.660 -0.007 0.000 0.341 239 W C -1.600 174.989 176.519 0.117 0.000 1.225 239 W CA -0.896 56.500 57.345 0.084 0.000 1.150 239 W CB 1.336 30.765 29.460 -0.053 0.000 1.470 239 W HN 0.872 nan 8.180 nan 0.000 0.578 240 T N -0.605 114.113 114.554 0.272 0.000 2.658 240 T HA 0.391 4.738 4.350 -0.004 0.000 0.305 240 T C -1.858 173.092 174.700 0.416 0.000 1.551 240 T CA -0.328 61.743 62.100 -0.048 0.000 0.985 240 T CB 1.324 70.076 68.868 -0.194 0.000 1.731 240 T HN 0.425 nan 8.240 nan 0.000 0.486 241 V N 2.638 122.733 119.914 0.301 0.000 2.567 241 V HA 0.463 4.580 4.120 -0.004 0.000 0.289 241 V C 0.437 176.729 176.094 0.330 0.000 1.049 241 V CA -0.331 62.210 62.300 0.400 0.000 0.969 241 V CB 1.375 33.384 31.823 0.309 0.000 0.995 241 V HN 0.948 nan 8.190 nan 0.000 0.471 242 Q N 6.617 126.614 119.800 0.327 0.000 2.304 242 Q HA 0.036 4.374 4.340 -0.004 0.000 0.301 242 Q C -2.324 173.769 176.000 0.155 0.000 1.063 242 Q CA -0.376 55.548 55.803 0.201 0.000 0.947 242 Q CB 0.294 29.103 28.738 0.118 0.000 1.201 242 Q HN 0.448 nan 8.270 nan 0.000 0.389 243 P HA -0.139 nan 4.420 nan 0.000 0.255 243 P C -0.866 176.464 177.300 0.050 0.000 1.151 243 P CA 0.758 63.904 63.100 0.078 0.000 0.767 243 P CB 0.041 31.779 31.700 0.063 0.000 0.736 244 I N 4.232 124.819 120.570 0.030 0.000 2.331 244 I HA 0.258 4.425 4.170 -0.004 0.000 0.292 244 I C -0.795 175.312 176.117 -0.017 0.000 0.998 244 I CA -0.792 60.510 61.300 0.003 0.000 1.267 244 I CB 0.990 38.980 38.000 -0.018 0.000 1.386 244 I HN -0.090 nan 8.210 nan 0.000 0.476 245 V N 8.425 128.336 119.914 -0.005 0.000 2.334 245 V HA 0.300 4.417 4.120 -0.004 0.000 0.281 245 V C 0.148 176.251 176.094 0.015 0.000 1.016 245 V CA -0.645 61.655 62.300 -0.001 0.000 0.832 245 V CB 1.306 33.129 31.823 0.000 0.000 0.999 245 V HN 0.575 nan 8.190 nan 0.000 0.439 246 L N 7.871 129.107 121.223 0.021 0.000 2.342 246 L HA 0.333 4.670 4.340 -0.004 0.000 0.285 246 L C -1.693 175.238 176.870 0.101 0.000 1.095 246 L CA -1.453 53.427 54.840 0.068 0.000 0.843 246 L CB 0.839 42.928 42.059 0.051 0.000 1.201 246 L HN 0.446 nan 8.230 nan 0.000 0.445 247 P HA -0.010 nan 4.420 nan 0.000 0.262 247 P C -0.410 176.920 177.300 0.049 0.000 1.199 247 P CA -0.170 62.956 63.100 0.042 0.000 0.763 247 P CB 0.802 32.482 31.700 -0.034 0.000 0.790 248 E N 3.253 123.450 120.200 -0.004 0.000 2.217 248 E HA 0.221 4.569 4.350 -0.004 0.000 0.279 248 E C -0.321 176.201 176.600 -0.130 0.000 1.068 248 E CA 0.032 56.433 56.400 0.001 0.000 0.882 248 E CB 0.201 29.902 29.700 0.003 0.000 1.039 248 E HN 0.302 nan 8.360 nan 0.000 0.418 249 K N 3.105 123.386 120.400 -0.199 0.000 2.527 249 K HA 0.350 4.668 4.320 -0.004 0.000 0.260 249 K C -1.579 174.831 176.600 -0.317 0.000 0.937 249 K CA -0.847 55.173 56.287 -0.445 0.000 0.826 249 K CB 1.140 33.010 32.500 -1.050 0.000 1.359 249 K HN 0.313 nan 8.250 nan 0.000 0.434 250 D N 1.959 122.205 120.400 -0.258 0.000 2.344 250 D HA 0.303 4.940 4.640 -0.004 0.000 0.239 250 D C -1.095 175.102 176.300 -0.172 0.000 1.064 250 D CA 0.032 53.959 54.000 -0.121 0.000 0.829 250 D CB 1.668 42.428 40.800 -0.068 0.000 1.129 250 D HN 0.668 nan 8.370 nan 0.000 0.506 251 S N 0.675 116.337 115.700 -0.063 0.000 2.935 251 S HA -0.190 4.278 4.470 -0.004 0.000 0.851 251 S C -0.974 173.545 174.600 -0.136 0.000 0.902 251 S CA -0.352 57.838 58.200 -0.015 0.000 1.428 251 S CB -0.830 62.349 63.200 -0.035 0.000 1.024 251 S HN 0.441 nan 8.310 nan 0.000 0.334 252 W N 2.196 123.489 121.300 -0.012 0.000 2.520 252 W HA 0.599 5.256 4.660 -0.005 0.000 0.323 252 W C 0.858 177.370 176.519 -0.012 0.000 1.062 252 W CA -0.234 57.103 57.345 -0.013 0.000 1.215 252 W CB 1.319 30.771 29.460 -0.013 0.000 1.340 252 W HN 0.751 nan 8.180 nan 0.000 0.516 253 T N -1.759 112.905 114.554 0.183 0.000 2.927 253 T HA 0.301 4.648 4.350 -0.004 0.000 0.281 253 T C 0.847 175.626 174.700 0.132 0.000 0.998 253 T CA -0.759 61.409 62.100 0.112 0.000 1.019 253 T CB 1.194 70.091 68.868 0.048 0.000 1.061 253 T HN 0.220 nan 8.240 nan 0.000 0.518 254 V N 1.690 121.652 119.914 0.080 0.000 2.282 254 V HA -0.206 3.911 4.120 -0.004 0.000 0.249 254 V C 2.870 179.003 176.094 0.065 0.000 1.057 254 V CA 2.490 64.827 62.300 0.062 0.000 1.032 254 V CB -1.411 30.434 31.823 0.037 0.000 0.645 254 V HN 1.008 nan 8.190 nan 0.000 0.447 255 N N 0.474 119.207 118.700 0.055 0.000 2.104 255 N HA -0.210 4.528 4.740 -0.004 0.000 0.190 255 N C 1.516 177.072 175.510 0.076 0.000 1.024 255 N CA 1.974 55.052 53.050 0.046 0.000 0.853 255 N CB -0.301 38.201 38.487 0.025 0.000 1.008 255 N HN 0.500 nan 8.380 nan 0.000 0.424 256 D N -0.021 120.454 120.400 0.124 0.000 2.097 256 D HA -0.104 4.533 4.640 -0.004 0.000 0.195 256 D C 2.004 178.482 176.300 0.297 0.000 0.989 256 D CA 1.007 55.141 54.000 0.223 0.000 0.827 256 D CB -0.210 40.759 40.800 0.282 0.000 0.966 256 D HN 0.446 nan 8.370 nan 0.000 0.456 257 I N 0.707 121.416 120.570 0.231 0.000 2.315 257 I HA -0.238 3.929 4.170 -0.004 0.000 0.248 257 I C 2.573 178.713 176.117 0.038 0.000 1.117 257 I CA 0.846 62.193 61.300 0.078 0.000 1.404 257 I CB -0.238 37.768 38.000 0.010 0.000 1.071 257 I HN -0.047 nan 8.210 nan 0.000 0.419 258 Q N 1.018 120.847 119.800 0.049 0.000 2.020 258 Q HA -0.216 4.122 4.340 -0.004 0.000 0.202 258 Q C 2.255 178.272 176.000 0.028 0.000 0.982 258 Q CA 1.625 57.444 55.803 0.027 0.000 0.838 258 Q CB 0.034 28.787 28.738 0.024 0.000 0.899 258 Q HN 0.429 nan 8.270 nan 0.000 0.423 259 K N 0.135 120.561 120.400 0.044 0.000 2.097 259 K HA -0.169 4.149 4.320 -0.004 0.000 0.206 259 K C 2.087 178.713 176.600 0.044 0.000 1.049 259 K CA 0.818 57.126 56.287 0.034 0.000 0.933 259 K CB -0.203 32.320 32.500 0.038 0.000 0.717 259 K HN 0.113 nan 8.250 nan 0.000 0.442 260 L N 1.249 122.514 121.223 0.070 0.000 1.994 260 L HA -0.172 4.165 4.340 -0.004 0.000 0.208 260 L C 2.126 179.000 176.870 0.005 0.000 1.071 260 L CA 1.501 56.367 54.840 0.044 0.000 0.745 260 L CB -0.457 41.603 42.059 0.002 0.000 0.892 260 L HN -0.119 nan 8.230 nan 0.000 0.431 261 V N 0.165 120.075 119.914 -0.007 0.000 2.332 261 V HA -0.262 3.855 4.120 -0.004 0.000 0.248 261 V C 2.594 178.706 176.094 0.029 0.000 1.055 261 V CA 1.812 64.110 62.300 -0.004 0.000 1.038 261 V CB -1.675 30.141 31.823 -0.011 0.000 0.651 261 V HN 0.664 nan 8.190 nan 0.000 0.450 262 G N -0.072 108.747 108.800 0.033 0.000 2.459 262 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.217 262 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.217 262 G C 1.639 176.595 174.900 0.094 0.000 1.183 262 G CA 0.717 45.846 45.100 0.048 0.000 0.776 262 G HN 0.382 nan 8.290 nan 0.000 0.552 263 K N 0.334 120.774 120.400 0.067 0.000 2.057 263 K HA 0.067 4.384 4.320 -0.004 0.000 0.207 263 K C 2.571 179.254 176.600 0.138 0.000 1.049 263 K CA 0.553 56.901 56.287 0.103 0.000 0.931 263 K CB -0.688 31.839 32.500 0.046 0.000 0.714 263 K HN 0.356 nan 8.250 nan 0.000 0.440 264 L N 1.284 122.549 121.223 0.070 0.000 1.994 264 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 264 L C 2.078 178.991 176.870 0.072 0.000 1.071 264 L CA 1.144 56.006 54.840 0.038 0.000 0.745 264 L CB -0.558 41.499 42.059 -0.004 0.000 0.892 264 L HN 0.170 nan 8.230 nan 0.000 0.431 265 N N -0.585 118.172 118.700 0.096 0.000 2.149 265 N HA -0.260 4.477 4.740 -0.004 0.000 0.188 265 N C 1.483 177.088 175.510 0.157 0.000 1.019 265 N CA 1.301 54.418 53.050 0.112 0.000 0.857 265 N CB -0.332 38.226 38.487 0.118 0.000 0.997 265 N HN 0.505 nan 8.380 nan 0.000 0.426 266 W N 1.720 123.033 121.300 0.022 0.000 2.379 266 W HA -0.060 4.598 4.660 -0.004 0.000 0.307 266 W C 1.909 178.476 176.519 0.081 0.000 1.200 266 W CA 1.588 58.951 57.345 0.030 0.000 1.297 266 W CB -0.178 29.268 29.460 -0.024 0.000 1.140 266 W HN 0.048 nan 8.180 nan 0.000 0.507 267 A N 0.348 123.222 122.820 0.091 0.000 2.015 267 A HA -0.154 4.164 4.320 -0.004 0.000 0.219 267 A C 1.909 179.535 177.584 0.070 0.000 1.163 267 A CA 1.781 53.847 52.037 0.047 0.000 0.646 267 A CB -1.015 17.964 19.000 -0.035 0.000 0.806 267 A HN 0.245 nan 8.150 nan 0.000 0.448 268 S N -0.082 115.635 115.700 0.029 0.000 2.493 268 S HA -0.193 4.274 4.470 -0.004 0.000 0.243 268 S C 1.757 176.355 174.600 -0.003 0.000 0.991 268 S CA 1.255 59.467 58.200 0.021 0.000 0.957 268 S CB -0.288 62.920 63.200 0.013 0.000 0.756 268 S HN 0.734 nan 8.310 nan 0.000 0.521 269 Q N -0.578 119.221 119.800 -0.002 0.000 2.224 269 Q HA 0.057 4.395 4.340 -0.004 0.000 0.203 269 Q C 1.645 177.737 176.000 0.152 0.000 0.970 269 Q CA 0.967 56.832 55.803 0.104 0.000 0.865 269 Q CB 0.048 28.880 28.738 0.157 0.000 0.922 269 Q HN 0.502 nan 8.270 nan 0.000 0.445 270 I N -2.425 118.153 120.570 0.012 0.000 4.922 270 I HA 0.050 4.217 4.170 -0.004 0.000 0.331 270 I C -0.788 175.167 176.117 -0.270 0.000 1.260 270 I CA -0.083 61.087 61.300 -0.218 0.000 1.366 270 I CB 0.911 38.546 38.000 -0.609 0.000 1.386 270 I HN -0.116 nan 8.210 nan 0.000 0.483 271 Y N 4.942 125.163 120.300 -0.131 0.000 2.452 271 Y HA 0.419 4.968 4.550 -0.003 0.000 0.348 271 Y C -2.086 173.762 175.900 -0.087 0.000 0.985 271 Y CA -2.310 55.726 58.100 -0.108 0.000 1.214 271 Y CB 0.135 38.542 38.460 -0.088 0.000 1.136 271 Y HN 0.069 nan 8.280 nan 0.000 0.523 272 P HA 0.229 nan 4.420 nan 0.000 0.281 272 P C 0.692 178.001 177.300 0.016 0.000 1.249 272 P CA 0.251 63.348 63.100 -0.006 0.000 0.810 272 P CB 1.743 33.428 31.700 -0.025 0.000 1.008 273 G N 1.761 110.563 108.800 0.003 0.000 2.213 273 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.236 273 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.236 273 G C 0.215 175.113 174.900 -0.003 0.000 0.991 273 G CA -0.233 44.867 45.100 -0.000 0.000 0.629 273 G HN 0.504 nan 8.290 nan 0.000 0.517 274 I N 1.704 122.278 120.570 0.005 0.000 2.821 274 I HA 0.131 4.299 4.170 -0.004 0.000 0.294 274 I C 0.715 176.825 176.117 -0.013 0.000 1.210 274 I CA 0.925 62.221 61.300 -0.006 0.000 1.430 274 I CB 0.437 38.437 38.000 -0.000 0.000 1.356 274 I HN 0.063 nan 8.210 nan 0.000 0.563 275 K N 5.287 125.670 120.400 -0.028 0.000 2.244 275 K HA 0.481 4.799 4.320 -0.004 0.000 0.260 275 K C 0.024 176.599 176.600 -0.042 0.000 0.951 275 K CA -0.614 55.652 56.287 -0.035 0.000 0.826 275 K CB 2.532 35.004 32.500 -0.047 0.000 1.108 275 K HN 0.350 nan 8.250 nan 0.000 0.433 276 V N 2.074 121.965 119.914 -0.038 0.000 3.497 276 V HA 0.014 4.132 4.120 -0.004 0.000 0.272 276 V C 1.922 177.985 176.094 -0.051 0.000 1.474 276 V CA 0.055 62.328 62.300 -0.044 0.000 1.025 276 V CB 0.159 31.968 31.823 -0.025 0.000 0.820 276 V HN 0.747 nan 8.190 nan 0.000 0.437 277 R N 0.911 121.383 120.500 -0.048 0.000 2.134 277 R HA -0.314 4.023 4.340 -0.004 0.000 0.248 277 R C 2.173 178.439 176.300 -0.056 0.000 1.143 277 R CA 2.535 58.606 56.100 -0.050 0.000 0.957 277 R CB -0.121 30.148 30.300 -0.051 0.000 0.867 277 R HN 0.398 nan 8.270 nan 0.000 0.441 278 Q N 0.026 119.787 119.800 -0.065 0.000 2.224 278 Q HA -0.003 4.335 4.340 -0.004 0.000 0.203 278 Q C 1.931 177.881 176.000 -0.084 0.000 0.970 278 Q CA 1.238 56.998 55.803 -0.071 0.000 0.865 278 Q CB 0.069 28.761 28.738 -0.076 0.000 0.922 278 Q HN 0.458 nan 8.270 nan 0.000 0.445 279 L N -1.677 119.490 121.223 -0.094 0.000 2.095 279 L HA -0.139 4.198 4.340 -0.004 0.000 0.204 279 L C 2.280 179.102 176.870 -0.080 0.000 1.080 279 L CA 0.515 55.287 54.840 -0.113 0.000 0.759 279 L CB -0.417 41.559 42.059 -0.138 0.000 0.914 279 L HN 0.254 nan 8.230 nan 0.000 0.439 280 C N 0.234 119.498 119.300 -0.060 0.000 2.413 280 C HA -0.182 4.275 4.460 -0.004 0.000 0.276 280 C C 2.813 177.780 174.990 -0.038 0.000 1.248 280 C CA 0.855 59.848 59.018 -0.042 0.000 1.742 280 C CB -0.690 27.030 27.740 -0.034 0.000 2.017 280 C HN 0.416 nan 8.230 nan 0.000 0.481 281 K N 0.433 120.807 120.400 -0.042 0.000 2.074 281 K HA -0.176 4.141 4.320 -0.004 0.000 0.209 281 K C 1.762 178.342 176.600 -0.033 0.000 1.048 281 K CA 1.335 57.600 56.287 -0.036 0.000 0.926 281 K CB -0.324 32.152 32.500 -0.040 0.000 0.713 281 K HN 0.534 nan 8.250 nan 0.000 0.444 282 L N 0.702 121.899 121.223 -0.042 0.000 2.131 282 L HA -0.169 4.169 4.340 -0.004 0.000 0.210 282 L C 1.854 178.712 176.870 -0.021 0.000 1.092 282 L CA 0.882 55.701 54.840 -0.036 0.000 0.759 282 L CB -0.401 41.626 42.059 -0.054 0.000 0.903 282 L HN 0.200 nan 8.230 nan 0.000 0.435 283 L N 0.018 121.228 121.223 -0.022 0.000 2.693 283 L HA 0.009 4.346 4.340 -0.004 0.000 0.242 283 L C 0.697 177.563 176.870 -0.008 0.000 1.157 283 L CA 0.086 54.920 54.840 -0.011 0.000 0.929 283 L CB -0.490 41.562 42.059 -0.011 0.000 1.103 283 L HN 0.161 nan 8.230 nan 0.000 0.430 284 R N -0.380 120.115 120.500 -0.009 0.000 2.254 284 R HA 0.396 4.734 4.340 -0.004 0.000 0.318 284 R C 1.123 177.421 176.300 -0.002 0.000 1.031 284 R CA 0.502 56.598 56.100 -0.007 0.000 0.905 284 R CB 1.196 31.490 30.300 -0.009 0.000 1.050 284 R HN 0.220 nan 8.270 nan 0.000 0.456 285 G N 1.634 110.434 108.800 -0.000 0.000 2.363 285 G HA2 -0.463 3.495 3.960 -0.004 0.000 0.238 285 G HA3 -0.463 3.495 3.960 -0.004 0.000 0.238 285 G C 1.018 175.921 174.900 0.004 0.000 1.062 285 G CA 1.155 46.256 45.100 0.002 0.000 0.629 285 G HN 0.804 nan 8.290 nan 0.000 0.514 286 T N 0.211 114.767 114.554 0.005 0.000 11.097 286 T HA -0.536 3.812 4.350 -0.004 0.000 0.403 286 T C 1.957 176.662 174.700 0.009 0.000 1.451 286 T CA 4.506 66.611 62.100 0.008 0.000 2.349 286 T CB -1.666 67.207 68.868 0.008 0.000 2.818 286 T HN 2.599 nan 8.240 nan 0.000 0.965 287 K N 1.755 122.159 120.400 0.007 0.000 3.553 287 K HA -0.247 4.071 4.320 -0.004 0.000 0.280 287 K C 0.366 176.971 176.600 0.008 0.000 1.061 287 K CA 2.021 58.312 56.287 0.007 0.000 1.101 287 K CB -2.305 30.199 32.500 0.007 0.000 1.421 287 K HN 1.931 nan 8.250 nan 0.000 0.440 288 A N -0.171 122.654 122.820 0.010 0.000 2.564 288 A HA 0.743 5.060 4.320 -0.004 0.000 0.288 288 A C 0.177 177.768 177.584 0.013 0.000 1.164 288 A CA -0.358 51.686 52.037 0.010 0.000 0.712 288 A CB 1.484 20.491 19.000 0.011 0.000 1.303 288 A HN 0.244 nan 8.150 nan 0.000 0.418 289 L N -0.706 120.525 121.223 0.012 0.000 2.653 289 L HA 0.173 4.510 4.340 -0.004 0.000 0.230 289 L C 2.084 178.964 176.870 0.016 0.000 1.055 289 L CA 1.957 56.805 54.840 0.014 0.000 0.880 289 L CB 0.405 42.469 42.059 0.009 0.000 1.195 289 L HN 0.873 nan 8.230 nan 0.000 0.492 290 T N -2.584 111.976 114.554 0.011 0.000 3.081 290 T HA 0.061 4.408 4.350 -0.004 0.000 0.250 290 T C 0.666 175.373 174.700 0.013 0.000 1.100 290 T CA -0.024 62.081 62.100 0.008 0.000 1.038 290 T CB -0.578 68.290 68.868 0.001 0.000 0.962 290 T HN 0.480 nan 8.240 nan 0.000 0.516 291 E N 2.659 122.869 120.200 0.017 0.000 2.376 291 E HA 0.326 4.674 4.350 -0.004 0.000 0.266 291 E C 0.255 176.875 176.600 0.034 0.000 1.009 291 E CA -0.985 55.427 56.400 0.021 0.000 0.902 291 E CB 0.881 30.592 29.700 0.018 0.000 0.972 291 E HN 0.293 nan 8.360 nan 0.000 0.439 292 V N 2.608 122.543 119.914 0.035 0.000 2.649 292 V HA 0.429 4.546 4.120 -0.004 0.000 0.292 292 V C -0.108 176.024 176.094 0.064 0.000 1.055 292 V CA -0.541 61.794 62.300 0.057 0.000 1.023 292 V CB 0.438 32.289 31.823 0.047 0.000 0.992 292 V HN 0.700 nan 8.190 nan 0.000 0.480 293 I N 5.418 126.044 120.570 0.093 0.000 2.389 293 I HA 0.467 4.634 4.170 -0.004 0.000 0.288 293 I C -2.416 173.752 176.117 0.086 0.000 0.999 293 I CA -2.084 59.259 61.300 0.071 0.000 1.129 293 I CB 2.035 40.066 38.000 0.051 0.000 1.288 293 I HN 0.507 nan 8.210 nan 0.000 0.444 294 P HA 0.176 nan 4.420 nan 0.000 0.271 294 P C -0.761 176.554 177.300 0.025 0.000 1.216 294 P CA -0.424 62.710 63.100 0.057 0.000 0.771 294 P CB 0.533 32.255 31.700 0.037 0.000 0.864 295 L N 2.611 123.846 121.223 0.019 0.000 2.319 295 L HA 0.231 4.569 4.340 -0.004 0.000 0.280 295 L C 1.262 178.112 176.870 -0.035 0.000 1.099 295 L CA 0.498 55.310 54.840 -0.047 0.000 0.828 295 L CB 0.224 42.225 42.059 -0.096 0.000 1.150 295 L HN 0.366 nan 8.230 nan 0.000 0.442 296 T N 1.030 115.555 114.554 -0.049 0.000 2.802 296 T HA 0.004 4.351 4.350 -0.004 0.000 0.305 296 T C 1.254 175.929 174.700 -0.042 0.000 1.053 296 T CA -0.185 61.892 62.100 -0.039 0.000 1.058 296 T CB 0.729 69.572 68.868 -0.042 0.000 0.988 296 T HN 0.763 nan 8.240 nan 0.000 0.539 297 E N 1.307 121.487 120.200 -0.032 0.000 2.085 297 E HA -0.140 4.208 4.350 -0.004 0.000 0.194 297 E C 1.831 178.406 176.600 -0.042 0.000 0.994 297 E CA 1.865 58.246 56.400 -0.031 0.000 0.801 297 E CB -0.157 29.529 29.700 -0.024 0.000 0.743 297 E HN 0.714 nan 8.360 nan 0.000 0.453 298 E N -0.073 120.099 120.200 -0.046 0.000 2.077 298 E HA -0.082 4.265 4.350 -0.004 0.000 0.193 298 E C 1.896 178.455 176.600 -0.070 0.000 0.989 298 E CA 1.385 57.753 56.400 -0.054 0.000 0.800 298 E CB -0.546 29.123 29.700 -0.052 0.000 0.746 298 E HN 0.387 nan 8.360 nan 0.000 0.452 299 A N 1.144 123.914 122.820 -0.084 0.000 1.898 299 A HA -0.191 4.127 4.320 -0.004 0.000 0.216 299 A C 1.981 179.487 177.584 -0.130 0.000 1.181 299 A CA 1.350 53.315 52.037 -0.119 0.000 0.620 299 A CB -0.366 18.546 19.000 -0.146 0.000 0.819 299 A HN 0.093 nan 8.150 nan 0.000 0.442 300 E N 0.090 120.228 120.200 -0.103 0.000 2.085 300 E HA -0.179 4.169 4.350 -0.004 0.000 0.194 300 E C 2.061 178.621 176.600 -0.067 0.000 0.994 300 E CA 1.151 57.501 56.400 -0.082 0.000 0.801 300 E CB -0.403 29.270 29.700 -0.045 0.000 0.743 300 E HN 0.681 nan 8.360 nan 0.000 0.453 301 L N 0.590 121.778 121.223 -0.059 0.000 2.027 301 L HA -0.180 4.157 4.340 -0.004 0.000 0.206 301 L C 2.708 179.543 176.870 -0.058 0.000 1.074 301 L CA 1.306 56.116 54.840 -0.050 0.000 0.745 301 L CB -0.419 41.613 42.059 -0.044 0.000 0.898 301 L HN 0.140 nan 8.230 nan 0.000 0.433 302 E N 0.512 120.669 120.200 -0.072 0.000 2.038 302 E HA -0.299 4.048 4.350 -0.004 0.000 0.195 302 E C 2.201 178.750 176.600 -0.084 0.000 1.000 302 E CA 1.560 57.914 56.400 -0.077 0.000 0.803 302 E CB -0.135 29.512 29.700 -0.088 0.000 0.750 302 E HN 0.242 nan 8.360 nan 0.000 0.448 303 L N 0.908 122.066 121.223 -0.110 0.000 2.042 303 L HA -0.151 4.186 4.340 -0.004 0.000 0.210 303 L C 2.241 179.069 176.870 -0.071 0.000 1.076 303 L CA 2.390 57.160 54.840 -0.117 0.000 0.749 303 L CB -0.965 40.988 42.059 -0.176 0.000 0.893 303 L HN 0.238 nan 8.230 nan 0.000 0.432 304 A N -1.051 121.736 122.820 -0.055 0.000 1.877 304 A HA -0.243 4.074 4.320 -0.004 0.000 0.216 304 A C 2.304 179.868 177.584 -0.034 0.000 1.186 304 A CA 1.747 53.764 52.037 -0.033 0.000 0.620 304 A CB -0.723 18.261 19.000 -0.027 0.000 0.822 304 A HN 0.590 nan 8.150 nan 0.000 0.443 305 E N -0.297 119.879 120.200 -0.040 0.000 2.110 305 E HA -0.196 4.152 4.350 -0.004 0.000 0.193 305 E C 1.726 178.303 176.600 -0.038 0.000 0.988 305 E CA 1.109 57.487 56.400 -0.037 0.000 0.804 305 E CB -0.095 29.581 29.700 -0.040 0.000 0.745 305 E HN 0.555 nan 8.360 nan 0.000 0.458 306 N N 0.505 119.176 118.700 -0.049 0.000 2.142 306 N HA -0.121 4.617 4.740 -0.004 0.000 0.186 306 N C 1.741 177.214 175.510 -0.061 0.000 1.023 306 N CA 0.868 53.884 53.050 -0.057 0.000 0.852 306 N CB -0.203 38.242 38.487 -0.070 0.000 0.998 306 N HN 0.148 nan 8.380 nan 0.000 0.424 307 R N 0.954 121.425 120.500 -0.049 0.000 2.083 307 R HA -0.093 4.244 4.340 -0.004 0.000 0.237 307 R C 1.945 178.224 176.300 -0.035 0.000 1.137 307 R CA 0.951 57.027 56.100 -0.040 0.000 0.951 307 R CB -0.192 30.096 30.300 -0.019 0.000 0.851 307 R HN 0.236 nan 8.270 nan 0.000 0.434 308 E N 1.055 121.240 120.200 -0.024 0.000 2.070 308 E HA -0.201 4.147 4.350 -0.004 0.000 0.197 308 E C 2.010 178.608 176.600 -0.004 0.000 1.004 308 E CA 1.390 57.782 56.400 -0.013 0.000 0.805 308 E CB -0.166 29.526 29.700 -0.013 0.000 0.744 308 E HN 0.330 nan 8.360 nan 0.000 0.451 309 I N 0.555 121.122 120.570 -0.005 0.000 2.163 309 I HA -0.300 3.867 4.170 -0.004 0.000 0.243 309 I C 2.388 178.533 176.117 0.048 0.000 1.085 309 I CA 0.975 62.294 61.300 0.032 0.000 1.347 309 I CB -0.227 37.788 38.000 0.025 0.000 1.044 309 I HN 0.077 nan 8.210 nan 0.000 0.408 310 L N 0.024 121.194 121.223 -0.088 0.000 2.478 310 L HA -0.090 4.248 4.340 -0.004 0.000 0.223 310 L C 2.316 179.139 176.870 -0.078 0.000 1.140 310 L CA 0.394 55.092 54.840 -0.238 0.000 0.842 310 L CB -0.338 41.525 42.059 -0.326 0.000 0.953 310 L HN 0.098 nan 8.230 nan 0.000 0.452 311 K N 1.121 121.511 120.400 -0.016 0.000 2.097 311 K HA -0.141 4.177 4.320 -0.004 0.000 0.206 311 K C 0.943 177.567 176.600 0.041 0.000 1.049 311 K CA 0.900 57.192 56.287 0.007 0.000 0.933 311 K CB 0.074 32.577 32.500 0.004 0.000 0.717 311 K HN 0.170 nan 8.250 nan 0.000 0.442 312 E N 1.978 122.221 120.200 0.073 0.000 2.044 312 E HA 0.105 4.453 4.350 -0.004 0.000 0.282 312 E C -2.348 174.342 176.600 0.151 0.000 1.031 312 E CA -2.583 53.866 56.400 0.081 0.000 0.824 312 E CB 0.557 30.287 29.700 0.051 0.000 1.076 312 E HN 0.029 nan 8.360 nan 0.000 0.395 313 P HA -0.017 nan 4.420 nan 0.000 0.267 313 P C -0.649 176.563 177.300 -0.148 0.000 1.209 313 P CA -0.018 63.124 63.100 0.069 0.000 0.763 313 P CB 0.913 32.642 31.700 0.048 0.000 0.816 314 V N 5.255 124.861 119.914 -0.513 0.000 2.667 314 V HA 0.390 4.507 4.120 -0.004 0.000 0.308 314 V C 0.021 175.591 176.094 -0.873 0.000 1.048 314 V CA -0.509 61.385 62.300 -0.678 0.000 0.928 314 V CB 1.322 32.578 31.823 -0.944 0.000 1.004 314 V HN 0.595 nan 8.190 nan 0.000 0.444 315 H N 0.620 119.418 119.070 -0.453 0.000 2.747 315 H HA 0.745 5.300 4.556 -0.001 0.000 0.371 315 H C 0.302 175.276 175.328 -0.589 0.000 1.161 315 H CA -0.072 55.681 56.048 -0.491 0.000 1.167 315 H CB 1.909 31.469 29.762 -0.336 0.000 1.732 315 H HN 0.925 nan 8.280 nan 0.000 0.544 316 G N 0.489 108.814 108.800 -0.791 0.000 2.417 316 G HA2 0.484 4.442 3.960 -0.004 0.000 0.334 316 G HA3 0.484 4.442 3.960 -0.004 0.000 0.334 316 G C -0.871 173.773 174.900 -0.426 0.000 1.150 316 G CA -0.461 44.158 45.100 -0.801 0.000 0.923 316 G HN 0.497 nan 8.290 nan 0.000 0.485 317 V N 0.728 120.573 119.914 -0.115 0.000 3.109 317 V HA 0.621 4.739 4.120 -0.004 0.000 0.317 317 V C -0.665 175.457 176.094 0.047 0.000 1.074 317 V CA -0.785 61.483 62.300 -0.053 0.000 1.033 317 V CB 1.415 33.250 31.823 0.020 0.000 1.111 317 V HN 0.586 nan 8.190 nan 0.000 0.458 318 Y N 1.398 121.870 120.300 0.286 0.000 2.392 318 Y HA 0.375 4.921 4.550 -0.007 0.000 0.323 318 Y C -0.190 175.889 175.900 0.298 0.000 1.291 318 Y CA -0.351 57.926 58.100 0.295 0.000 1.345 318 Y CB 0.475 39.057 38.460 0.204 0.000 1.320 318 Y HN 0.600 nan 8.280 nan 0.000 0.518 319 Y N 2.055 122.592 120.300 0.395 0.000 2.377 319 Y HA 0.188 4.737 4.550 -0.002 0.000 0.330 319 Y C -0.365 175.630 175.900 0.158 0.000 1.108 319 Y CA -0.956 57.297 58.100 0.255 0.000 1.308 319 Y CB 0.425 39.123 38.460 0.397 0.000 1.216 319 Y HN 0.508 nan 8.280 nan 0.000 0.518 320 D N 8.366 128.548 120.400 -0.363 0.000 2.441 320 D HA 0.294 4.931 4.640 -0.004 0.000 0.231 320 D C -2.241 173.539 176.300 -0.866 0.000 1.073 320 D CA -2.458 51.278 54.000 -0.441 0.000 0.850 320 D CB 2.055 42.745 40.800 -0.184 0.000 1.062 320 D HN 0.328 nan 8.370 nan 0.000 0.524 321 P HA -0.110 nan 4.420 nan 0.000 0.222 321 P C 1.231 178.376 177.300 -0.258 0.000 1.147 321 P CA 0.871 63.601 63.100 -0.618 0.000 0.790 321 P CB 0.238 31.783 31.700 -0.260 0.000 0.780 322 S N -2.095 113.480 115.700 -0.208 0.000 2.461 322 S HA 0.033 4.500 4.470 -0.004 0.000 0.228 322 S C 0.907 175.451 174.600 -0.093 0.000 1.005 322 S CA 0.360 58.493 58.200 -0.111 0.000 0.942 322 S CB -0.502 62.645 63.200 -0.088 0.000 0.776 322 S HN 0.083 nan 8.310 nan 0.000 0.514 323 K N 1.607 121.935 120.400 -0.119 0.000 2.098 323 K HA 0.366 4.684 4.320 -0.004 0.000 0.258 323 K C -0.904 175.657 176.600 -0.065 0.000 0.973 323 K CA -0.755 55.482 56.287 -0.083 0.000 0.898 323 K CB 0.563 33.015 32.500 -0.080 0.000 1.057 323 K HN 0.168 nan 8.250 nan 0.000 0.447 324 D N 1.535 121.893 120.400 -0.070 0.000 2.362 324 D HA 0.154 4.791 4.640 -0.004 0.000 0.242 324 D C -0.060 176.149 176.300 -0.152 0.000 1.132 324 D CA 0.023 53.968 54.000 -0.092 0.000 0.907 324 D CB 0.863 41.606 40.800 -0.095 0.000 1.195 324 D HN 0.179 nan 8.370 nan 0.000 0.429 325 L N 1.858 122.943 121.223 -0.231 0.000 2.325 325 L HA 0.462 4.800 4.340 -0.004 0.000 0.279 325 L C 0.064 176.681 176.870 -0.422 0.000 1.054 325 L CA -0.556 54.051 54.840 -0.389 0.000 0.804 325 L CB 1.097 42.821 42.059 -0.558 0.000 1.200 325 L HN 0.146 nan 8.230 nan 0.000 0.436 326 I N 2.492 122.737 120.570 -0.543 0.000 2.466 326 I HA 0.535 4.703 4.170 -0.004 0.000 0.289 326 I C -0.304 175.390 176.117 -0.705 0.000 1.026 326 I CA -0.396 60.526 61.300 -0.631 0.000 1.078 326 I CB 2.032 39.618 38.000 -0.689 0.000 1.249 326 I HN 0.620 nan 8.210 nan 0.000 0.429 327 A N 5.983 128.445 122.820 -0.597 0.000 2.318 327 A HA 0.720 5.038 4.320 -0.004 0.000 0.324 327 A C -0.676 176.808 177.584 -0.166 0.000 1.170 327 A CA -0.486 51.308 52.037 -0.404 0.000 0.810 327 A CB 0.913 19.589 19.000 -0.540 0.000 1.198 327 A HN 0.727 nan 8.150 nan 0.000 0.484 328 E N 1.480 121.686 120.200 0.010 0.000 2.199 328 E HA 0.614 4.962 4.350 -0.004 0.000 0.269 328 E C -1.238 175.486 176.600 0.208 0.000 0.899 328 E CA -0.407 56.069 56.400 0.127 0.000 0.772 328 E CB 2.225 32.035 29.700 0.183 0.000 1.155 328 E HN 0.628 nan 8.360 nan 0.000 0.408 329 I N 2.090 122.779 120.570 0.199 0.000 2.608 329 I HA 0.301 4.469 4.170 -0.004 0.000 0.295 329 I C -0.772 175.485 176.117 0.234 0.000 1.049 329 I CA -0.871 60.575 61.300 0.244 0.000 1.063 329 I CB 1.906 40.013 38.000 0.179 0.000 1.248 329 I HN 0.351 nan 8.210 nan 0.000 0.424 330 Q N 3.671 123.628 119.800 0.261 0.000 2.397 330 Q HA 0.419 4.757 4.340 -0.004 0.000 0.275 330 Q C -0.960 175.119 176.000 0.131 0.000 1.090 330 Q CA -0.925 54.983 55.803 0.175 0.000 0.809 330 Q CB 2.601 31.390 28.738 0.086 0.000 1.362 330 Q HN 0.357 nan 8.270 nan 0.000 0.431 331 K N 1.544 121.893 120.400 -0.085 0.000 2.312 331 K HA 0.111 4.429 4.320 -0.004 0.000 0.287 331 K C 0.208 176.607 176.600 -0.335 0.000 1.062 331 K CA 0.010 55.961 56.287 -0.559 0.000 0.934 331 K CB 0.647 32.749 32.500 -0.662 0.000 1.027 331 K HN 0.541 nan 8.250 nan 0.000 0.478 332 Q N 2.057 121.646 119.800 -0.352 0.000 2.302 332 Q HA 0.150 4.488 4.340 -0.004 0.000 0.202 332 Q C 0.623 176.500 176.000 -0.206 0.000 0.936 332 Q CA 0.841 56.524 55.803 -0.200 0.000 0.886 332 Q CB 1.130 29.789 28.738 -0.132 0.000 0.986 332 Q HN 0.949 nan 8.270 nan 0.000 0.487 333 G N 0.080 108.702 108.800 -0.295 0.000 2.367 333 G HA2 0.047 4.004 3.960 -0.004 0.000 0.272 333 G HA3 0.047 4.004 3.960 -0.004 0.000 0.272 333 G C -1.639 173.110 174.900 -0.251 0.000 1.271 333 G CA -1.036 43.931 45.100 -0.222 0.000 0.893 333 G HN 0.070 nan 8.290 nan 0.000 0.485 334 Q N 0.749 120.454 119.800 -0.157 0.000 2.317 334 Q HA 0.410 4.748 4.340 -0.004 0.000 0.286 334 Q C 1.261 177.207 176.000 -0.090 0.000 1.198 334 Q CA 1.221 56.958 55.803 -0.111 0.000 0.973 334 Q CB -0.089 28.602 28.738 -0.079 0.000 1.207 334 Q HN 2.296 nan 8.270 nan 0.000 0.416 335 G N 2.259 111.030 108.800 -0.049 0.000 2.187 335 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.261 335 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.261 335 G C -0.274 174.656 174.900 0.051 0.000 1.000 335 G CA 0.196 45.361 45.100 0.109 0.000 0.718 335 G HN 0.567 nan 8.290 nan 0.000 0.519 336 Q N -1.199 118.446 119.800 -0.257 0.000 2.307 336 Q HA 0.598 4.936 4.340 -0.004 0.000 0.262 336 Q C -0.867 174.837 176.000 -0.492 0.000 0.961 336 Q CA -0.675 55.002 55.803 -0.209 0.000 0.882 336 Q CB 1.163 29.807 28.738 -0.157 0.000 1.264 336 Q HN 0.399 nan 8.270 nan 0.000 0.446 337 W N 1.055 122.421 121.300 0.111 0.000 2.915 337 W HA 0.476 5.133 4.660 -0.005 0.000 0.337 337 W C -0.366 176.260 176.519 0.179 0.000 1.102 337 W CA -0.604 56.836 57.345 0.158 0.000 1.224 337 W CB 1.759 31.360 29.460 0.234 0.000 1.416 337 W HN 0.464 nan 8.180 nan 0.000 0.503 338 T N -0.484 114.275 114.554 0.341 0.000 2.924 338 T HA 0.846 5.194 4.350 -0.004 0.000 0.291 338 T C -1.176 173.727 174.700 0.338 0.000 1.045 338 T CA -0.774 61.472 62.100 0.243 0.000 1.015 338 T CB 1.993 70.917 68.868 0.094 0.000 1.103 338 T HN 0.512 nan 8.240 nan 0.000 0.496 339 Y N -0.998 119.393 120.300 0.151 0.000 2.655 339 Y HA 0.786 5.334 4.550 -0.004 0.000 0.336 339 Y C -1.309 174.660 175.900 0.115 0.000 1.154 339 Y CA -1.337 56.842 58.100 0.133 0.000 1.055 339 Y CB 1.571 40.110 38.460 0.131 0.000 1.295 339 Y HN 0.842 nan 8.280 nan 0.000 0.465 340 Q N 2.143 122.102 119.800 0.265 0.000 2.340 340 Q HA 0.591 4.928 4.340 -0.004 0.000 0.276 340 Q C -1.934 174.172 176.000 0.177 0.000 1.048 340 Q CA -0.755 55.154 55.803 0.176 0.000 0.832 340 Q CB 2.978 31.816 28.738 0.167 0.000 1.373 340 Q HN 0.933 nan 8.270 nan 0.000 0.409 341 I N 2.986 123.642 120.570 0.144 0.000 2.436 341 I HA 0.569 4.736 4.170 -0.004 0.000 0.289 341 I C -1.013 175.095 176.117 -0.014 0.000 1.010 341 I CA -1.008 60.269 61.300 -0.037 0.000 1.098 341 I CB 1.193 39.204 38.000 0.019 0.000 1.266 341 I HN 0.706 nan 8.210 nan 0.000 0.434 342 Y N 3.108 123.356 120.300 -0.087 0.000 2.677 342 Y HA 0.549 5.096 4.550 -0.004 0.000 0.334 342 Y C -0.100 175.708 175.900 -0.152 0.000 1.154 342 Y CA -0.969 57.076 58.100 -0.092 0.000 1.070 342 Y CB 1.080 39.501 38.460 -0.064 0.000 1.294 342 Y HN 0.456 nan 8.280 nan 0.000 0.475 343 Q N -0.595 119.308 119.800 0.172 0.000 2.477 343 Q HA 0.242 4.580 4.340 -0.004 0.000 0.252 343 Q C -0.657 175.410 176.000 0.112 0.000 0.869 343 Q CA 0.126 55.962 55.803 0.055 0.000 0.969 343 Q CB 1.114 29.847 28.738 -0.007 0.000 1.144 343 Q HN 0.564 nan 8.270 nan 0.000 0.577 344 E N 1.973 122.223 120.200 0.083 0.000 2.129 344 E HA 0.285 4.632 4.350 -0.004 0.000 0.268 344 E C -2.580 173.818 176.600 -0.337 0.000 0.900 344 E CA -2.290 54.063 56.400 -0.078 0.000 0.755 344 E CB 1.523 31.172 29.700 -0.085 0.000 1.117 344 E HN -0.068 nan 8.360 nan 0.000 0.410 345 P HA -0.146 nan 4.420 nan 0.000 0.248 345 P C -0.447 176.032 177.300 -1.370 0.000 1.127 345 P CA 1.050 63.280 63.100 -1.450 0.000 0.801 345 P CB -0.499 30.506 31.700 -1.157 0.000 0.732 346 F N 0.237 119.570 119.950 -1.027 0.000 2.582 346 F HA -0.229 4.296 4.527 -0.004 0.000 0.350 346 F C 0.845 176.478 175.800 -0.279 0.000 0.615 346 F CA 0.223 57.902 58.000 -0.535 0.000 1.488 346 F CB -1.423 37.382 39.000 -0.326 0.000 1.958 346 F HN 0.271 nan 8.300 nan 0.000 0.294 347 K N 2.198 122.499 120.400 -0.165 0.000 2.229 347 K HA 0.209 4.526 4.320 -0.004 0.000 0.247 347 K C -0.036 176.590 176.600 0.044 0.000 1.117 347 K CA -0.386 55.872 56.287 -0.049 0.000 1.036 347 K CB 0.162 32.627 32.500 -0.059 0.000 1.654 347 K HN 0.040 nan 8.250 nan 0.000 0.405 348 N N 2.731 121.469 118.700 0.064 0.000 2.454 348 N HA -0.035 4.703 4.740 -0.004 0.000 0.260 348 N C 0.921 176.501 175.510 0.117 0.000 1.218 348 N CA 0.126 53.252 53.050 0.127 0.000 0.904 348 N CB 0.876 39.409 38.487 0.077 0.000 1.065 348 N HN 0.316 nan 8.380 nan 0.000 0.462 349 L N 1.772 123.121 121.223 0.210 0.000 2.162 349 L HA 0.136 4.474 4.340 -0.004 0.000 0.205 349 L C 1.033 178.213 176.870 0.517 0.000 1.086 349 L CA 1.295 56.347 54.840 0.354 0.000 0.778 349 L CB -0.110 42.160 42.059 0.351 0.000 0.928 349 L HN 0.555 nan 8.230 nan 0.000 0.446 350 K N -2.085 118.544 120.400 0.382 0.000 2.597 350 K HA 0.425 4.742 4.320 -0.004 0.000 0.282 350 K C -1.296 175.414 176.600 0.184 0.000 0.975 350 K CA -0.486 56.037 56.287 0.393 0.000 0.867 350 K CB 1.809 34.566 32.500 0.429 0.000 1.465 350 K HN -0.264 nan 8.250 nan 0.000 0.417 351 T N -0.043 114.555 114.554 0.073 0.000 2.926 351 T HA 0.858 5.206 4.350 -0.004 0.000 0.289 351 T C -0.793 173.681 174.700 -0.376 0.000 1.054 351 T CA -0.328 61.689 62.100 -0.138 0.000 1.015 351 T CB 1.751 70.560 68.868 -0.099 0.000 1.167 351 T HN 0.780 nan 8.240 nan 0.000 0.526 352 G N 0.625 108.944 108.800 -0.803 0.000 2.441 352 G HA2 0.627 4.585 3.960 -0.004 0.000 0.294 352 G HA3 0.627 4.585 3.960 -0.004 0.000 0.294 352 G C -2.149 172.394 174.900 -0.595 0.000 1.393 352 G CA -0.912 43.672 45.100 -0.861 0.000 0.796 352 G HN 0.802 nan 8.290 nan 0.000 0.494 353 K N -1.418 118.961 120.400 -0.034 0.000 2.512 353 K HA 0.760 5.077 4.320 -0.004 0.000 0.263 353 K C -2.223 174.632 176.600 0.426 0.000 0.966 353 K CA -1.120 55.296 56.287 0.214 0.000 0.851 353 K CB 2.838 35.403 32.500 0.108 0.000 1.395 353 K HN 0.713 nan 8.250 nan 0.000 0.440 354 Y N 0.159 120.641 120.300 0.304 0.000 2.421 354 Y HA 0.582 5.129 4.550 -0.004 0.000 0.339 354 Y C -1.546 174.525 175.900 0.284 0.000 0.996 354 Y CA -0.280 57.972 58.100 0.254 0.000 1.046 354 Y CB 2.505 41.079 38.460 0.191 0.000 1.226 354 Y HN 0.883 nan 8.280 nan 0.000 0.445 355 A N 6.026 128.504 122.820 -0.570 0.000 3.214 355 A HA 0.363 4.681 4.320 -0.004 0.000 0.203 355 A C -0.119 177.185 177.584 -0.467 0.000 0.960 355 A CA -0.574 51.250 52.037 -0.355 0.000 1.113 355 A CB 0.035 18.973 19.000 -0.103 0.000 1.280 355 A HN 0.600 nan 8.150 nan 0.000 0.573 356 R N -0.191 119.775 120.500 -0.891 0.000 2.900 356 R HA 0.438 4.776 4.340 -0.004 0.000 0.198 356 R C 0.442 176.658 176.300 -0.140 0.000 1.053 356 R CA -0.516 55.355 56.100 -0.381 0.000 1.132 356 R CB -0.271 29.899 30.300 -0.216 0.000 1.041 356 R HN 0.609 nan 8.270 nan 0.000 0.499 357 M N 1.733 121.311 119.600 -0.036 0.000 3.941 357 M HA -0.223 4.255 4.480 -0.004 0.000 0.157 357 M C 0.377 176.672 176.300 -0.008 0.000 1.519 357 M CA 0.721 56.023 55.300 0.004 0.000 1.065 357 M CB -0.283 32.342 32.600 0.041 0.000 1.340 357 M HN 0.336 nan 8.290 nan 0.000 0.294 358 R N 2.469 122.958 120.500 -0.018 0.000 2.566 358 R HA -0.000 4.337 4.340 -0.004 0.000 0.220 358 R C 1.386 177.671 176.300 -0.025 0.000 1.547 358 R CA 0.695 56.782 56.100 -0.021 0.000 1.430 358 R CB -1.156 29.133 30.300 -0.019 0.000 0.806 358 R HN 1.030 nan 8.270 nan 0.000 0.500 359 G N -0.424 108.366 108.800 -0.017 0.000 2.198 359 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.257 359 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.257 359 G C 0.522 175.371 174.900 -0.085 0.000 1.042 359 G CA 0.009 45.100 45.100 -0.015 0.000 0.791 359 G HN 0.538 nan 8.290 nan 0.000 0.502 360 A N 0.394 123.143 122.820 -0.118 0.000 2.190 360 A HA 0.500 4.818 4.320 -0.004 0.000 0.226 360 A C 0.935 178.326 177.584 -0.322 0.000 1.402 360 A CA 0.920 52.796 52.037 -0.268 0.000 1.288 360 A CB -1.100 17.835 19.000 -0.108 0.000 0.833 360 A HN 1.771 nan 8.150 nan 0.000 0.564 361 H N -2.006 117.101 119.070 0.062 0.000 3.784 361 H HA -0.099 4.454 4.556 -0.004 0.000 0.307 361 H C -0.026 175.340 175.328 0.064 0.000 0.816 361 H CA 0.533 56.618 56.048 0.061 0.000 0.907 361 H CB -1.479 28.322 29.762 0.065 0.000 1.406 361 H HN 0.428 nan 8.280 nan 0.000 0.331 362 T N 1.867 116.510 114.554 0.148 0.000 2.762 362 T HA 0.496 4.843 4.350 -0.004 0.000 0.301 362 T C -0.442 174.292 174.700 0.057 0.000 1.299 362 T CA -0.759 61.389 62.100 0.080 0.000 1.005 362 T CB 1.843 70.747 68.868 0.060 0.000 1.377 362 T HN 0.748 nan 8.240 nan 0.000 0.504 363 N N -0.877 117.817 118.700 -0.010 0.000 2.509 363 N HA 0.456 5.193 4.740 -0.004 0.000 0.280 363 N C -0.171 175.326 175.510 -0.022 0.000 1.306 363 N CA -0.787 52.255 53.050 -0.015 0.000 0.782 363 N CB 0.464 38.898 38.487 -0.089 0.000 1.493 363 N HN 0.281 nan 8.380 nan 0.000 0.498 364 D N -0.398 120.047 120.400 0.076 0.000 2.178 364 D HA -0.083 4.554 4.640 -0.004 0.000 0.201 364 D C 1.589 177.836 176.300 -0.088 0.000 0.980 364 D CA 0.933 55.049 54.000 0.194 0.000 0.842 364 D CB -0.097 40.904 40.800 0.336 0.000 0.948 364 D HN 0.377 nan 8.370 nan 0.000 0.472 365 V N 0.744 120.457 119.914 -0.336 0.000 2.358 365 V HA -0.207 3.911 4.120 -0.004 0.000 0.246 365 V C 2.308 177.944 176.094 -0.764 0.000 1.047 365 V CA 1.406 63.331 62.300 -0.624 0.000 1.035 365 V CB -0.350 30.853 31.823 -1.034 0.000 0.658 365 V HN 0.145 nan 8.190 nan 0.000 0.452 366 K N -0.230 119.723 120.400 -0.744 0.000 2.026 366 K HA -0.183 4.135 4.320 -0.004 0.000 0.208 366 K C 2.373 178.751 176.600 -0.369 0.000 1.048 366 K CA 1.503 57.487 56.287 -0.505 0.000 0.929 366 K CB -0.223 32.105 32.500 -0.288 0.000 0.713 366 K HN 0.523 nan 8.250 nan 0.000 0.439 367 Q N 0.561 120.161 119.800 -0.334 0.000 2.050 367 Q HA -0.191 4.147 4.340 -0.004 0.000 0.202 367 Q C 2.268 177.722 176.000 -0.910 0.000 0.980 367 Q CA 1.163 56.722 55.803 -0.406 0.000 0.840 367 Q CB -0.283 28.371 28.738 -0.140 0.000 0.898 367 Q HN 0.195 nan 8.270 nan 0.000 0.424 368 L N 0.909 121.509 121.223 -1.039 0.000 2.012 368 L HA -0.175 4.162 4.340 -0.004 0.000 0.210 368 L C 2.179 178.551 176.870 -0.830 0.000 1.073 368 L CA 2.057 56.243 54.840 -1.090 0.000 0.748 368 L CB -0.942 40.673 42.059 -0.741 0.000 0.891 368 L HN 0.143 nan 8.230 nan 0.000 0.431 369 T N -0.730 113.442 114.554 -0.637 0.000 2.720 369 T HA -0.209 4.138 4.350 -0.004 0.000 0.268 369 T C 1.719 176.117 174.700 -0.504 0.000 1.037 369 T CA 1.775 63.571 62.100 -0.507 0.000 1.144 369 T CB -0.252 68.495 68.868 -0.202 0.000 0.864 369 T HN 0.449 nan 8.240 nan 0.000 0.444 370 E N 0.914 120.806 120.200 -0.514 0.000 2.077 370 E HA -0.038 4.310 4.350 -0.004 0.000 0.193 370 E C 2.538 178.625 176.600 -0.854 0.000 0.989 370 E CA 1.010 57.093 56.400 -0.529 0.000 0.800 370 E CB -0.247 29.217 29.700 -0.393 0.000 0.746 370 E HN 0.483 nan 8.360 nan 0.000 0.452 371 A N 0.662 122.773 122.820 -1.181 0.000 1.902 371 A HA -0.158 4.160 4.320 -0.004 0.000 0.217 371 A C 2.479 179.631 177.584 -0.720 0.000 1.181 371 A CA 1.203 52.564 52.037 -1.127 0.000 0.623 371 A CB -0.731 17.709 19.000 -0.933 0.000 0.818 371 A HN 0.137 nan 8.150 nan 0.000 0.443 372 V N 0.400 119.871 119.914 -0.737 0.000 2.332 372 V HA -0.308 3.810 4.120 -0.004 0.000 0.248 372 V C 2.835 178.592 176.094 -0.562 0.000 1.055 372 V CA 2.343 64.143 62.300 -0.833 0.000 1.038 372 V CB -0.692 30.453 31.823 -1.129 0.000 0.651 372 V HN 0.735 nan 8.190 nan 0.000 0.450 373 Q N 0.705 120.231 119.800 -0.457 0.000 2.020 373 Q HA -0.279 4.058 4.340 -0.004 0.000 0.202 373 Q C 2.381 178.260 176.000 -0.203 0.000 0.982 373 Q CA 2.464 58.103 55.803 -0.273 0.000 0.838 373 Q CB -0.292 28.317 28.738 -0.214 0.000 0.899 373 Q HN 0.683 nan 8.270 nan 0.000 0.423 374 K N 0.043 120.289 120.400 -0.257 0.000 2.032 374 K HA -0.153 4.165 4.320 -0.004 0.000 0.209 374 K C 2.301 178.808 176.600 -0.155 0.000 1.048 374 K CA 1.614 57.800 56.287 -0.168 0.000 0.927 374 K CB -0.279 32.119 32.500 -0.171 0.000 0.712 374 K HN 0.268 nan 8.250 nan 0.000 0.441 375 I N 0.919 121.336 120.570 -0.254 0.000 2.226 375 I HA -0.271 3.897 4.170 -0.004 0.000 0.245 375 I C 2.205 178.318 176.117 -0.008 0.000 1.100 375 I CA 1.516 62.687 61.300 -0.215 0.000 1.374 375 I CB -0.426 37.409 38.000 -0.275 0.000 1.057 375 I HN 0.277 nan 8.210 nan 0.000 0.413 376 T N -0.036 114.548 114.554 0.051 0.000 2.684 376 T HA -0.193 4.155 4.350 -0.004 0.000 0.267 376 T C 1.918 176.642 174.700 0.040 0.000 1.036 376 T CA 2.118 64.274 62.100 0.092 0.000 1.148 376 T CB -0.425 68.480 68.868 0.061 0.000 0.863 376 T HN 0.374 nan 8.240 nan 0.000 0.436 377 T N 2.182 116.738 114.554 0.002 0.000 2.652 377 T HA -0.162 4.186 4.350 -0.004 0.000 0.267 377 T C 2.087 176.784 174.700 -0.005 0.000 1.039 377 T CA 1.802 63.904 62.100 0.003 0.000 1.153 377 T CB -0.401 68.464 68.868 -0.004 0.000 0.863 377 T HN 0.789 nan 8.240 nan 0.000 0.428 378 E N 1.142 121.330 120.200 -0.019 0.000 2.110 378 E HA -0.105 4.242 4.350 -0.004 0.000 0.193 378 E C 2.238 178.784 176.600 -0.090 0.000 0.988 378 E CA 1.554 57.919 56.400 -0.058 0.000 0.804 378 E CB -0.408 29.262 29.700 -0.050 0.000 0.745 378 E HN 0.260 nan 8.360 nan 0.000 0.458 379 S N 0.754 116.479 115.700 0.040 0.000 2.368 379 S HA -0.103 4.365 4.470 -0.004 0.000 0.225 379 S C 1.939 176.615 174.600 0.127 0.000 1.030 379 S CA 1.302 59.633 58.200 0.219 0.000 0.999 379 S CB -0.301 63.052 63.200 0.254 0.000 0.844 379 S HN 0.288 nan 8.310 nan 0.000 0.459 380 I N 0.941 121.547 120.570 0.061 0.000 2.179 380 I HA -0.157 4.010 4.170 -0.004 0.000 0.242 380 I C 2.205 178.318 176.117 -0.007 0.000 1.088 380 I CA 0.901 62.228 61.300 0.045 0.000 1.357 380 I CB -0.512 37.514 38.000 0.043 0.000 1.051 380 I HN 0.150 nan 8.210 nan 0.000 0.409 381 V N 1.306 121.189 119.914 -0.051 0.000 2.255 381 V HA -0.295 3.823 4.120 -0.004 0.000 0.247 381 V C 2.270 178.259 176.094 -0.174 0.000 1.051 381 V CA 2.075 64.325 62.300 -0.083 0.000 1.018 381 V CB -0.364 31.413 31.823 -0.076 0.000 0.641 381 V HN 0.325 nan 8.190 nan 0.000 0.445 382 I N -1.800 118.549 120.570 -0.369 0.000 2.286 382 I HA -0.171 3.996 4.170 -0.004 0.000 0.245 382 I C 2.006 177.692 176.117 -0.718 0.000 1.104 382 I CA 1.522 62.393 61.300 -0.715 0.000 1.397 382 I CB -0.231 36.950 38.000 -1.365 0.000 1.072 382 I HN 0.414 nan 8.210 nan 0.000 0.417 383 W N 0.062 121.245 121.300 -0.194 0.000 2.871 383 W HA 0.372 5.029 4.660 -0.005 0.000 0.340 383 W C 1.415 177.861 176.519 -0.121 0.000 1.058 383 W CA 0.546 57.709 57.345 -0.303 0.000 1.633 383 W CB -0.126 28.985 29.460 -0.582 0.000 1.067 383 W HN 0.307 nan 8.180 nan 0.000 0.554 384 G N 2.598 111.462 108.800 0.108 0.000 2.153 384 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.252 384 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.252 384 G C 0.163 175.130 174.900 0.111 0.000 0.994 384 G CA 1.084 46.242 45.100 0.097 0.000 0.698 384 G HN 0.365 nan 8.290 nan 0.000 0.521 385 K N -1.287 119.191 120.400 0.130 0.000 2.575 385 K HA 0.677 4.995 4.320 -0.004 0.000 0.279 385 K C -0.263 176.383 176.600 0.078 0.000 0.969 385 K CA -0.351 55.994 56.287 0.096 0.000 0.868 385 K CB 0.953 33.505 32.500 0.088 0.000 1.457 385 K HN 0.482 nan 8.250 nan 0.000 0.426 386 T N -0.111 114.469 114.554 0.043 0.000 2.889 386 T HA 0.478 4.826 4.350 -0.004 0.000 0.291 386 T C -1.942 172.700 174.700 -0.098 0.000 0.995 386 T CA -1.288 60.820 62.100 0.012 0.000 1.092 386 T CB 0.849 69.750 68.868 0.056 0.000 0.954 386 T HN 0.511 nan 8.240 nan 0.000 0.506 387 P HA 0.405 nan 4.420 nan 0.000 0.278 387 P C -0.973 176.029 177.300 -0.497 0.000 1.266 387 P CA -0.906 61.929 63.100 -0.442 0.000 0.807 387 P CB 0.844 32.161 31.700 -0.639 0.000 1.094 388 K N 0.576 120.720 120.400 -0.427 0.000 2.227 388 K HA 0.403 4.720 4.320 -0.004 0.000 0.280 388 K C -0.400 175.975 176.600 -0.375 0.000 1.041 388 K CA -0.241 55.884 56.287 -0.269 0.000 0.905 388 K CB 0.234 32.636 32.500 -0.164 0.000 1.068 388 K HN 0.290 nan 8.250 nan 0.000 0.470 389 F N 2.124 122.031 119.950 -0.071 0.000 2.385 389 F HA 0.283 4.809 4.527 -0.003 0.000 0.336 389 F C 0.676 176.493 175.800 0.028 0.000 1.100 389 F CA -0.450 57.516 58.000 -0.057 0.000 1.116 389 F CB 0.991 39.924 39.000 -0.112 0.000 1.166 389 F HN 0.066 nan 8.300 nan 0.000 0.511 390 K N 5.172 125.688 120.400 0.193 0.000 2.521 390 K HA 0.468 4.786 4.320 -0.004 0.000 0.248 390 K C -1.147 175.551 176.600 0.162 0.000 0.978 390 K CA -0.224 56.157 56.287 0.157 0.000 0.947 390 K CB 1.486 34.038 32.500 0.088 0.000 1.165 390 K HN 0.564 nan 8.250 nan 0.000 0.445 391 L N 3.915 125.264 121.223 0.209 0.000 2.334 391 L HA 0.470 4.807 4.340 -0.004 0.000 0.276 391 L C -1.828 175.149 176.870 0.179 0.000 1.014 391 L CA -2.061 52.845 54.840 0.110 0.000 0.815 391 L CB 2.038 43.998 42.059 -0.165 0.000 1.268 391 L HN 0.227 nan 8.230 nan 0.000 0.428 392 P HA 0.221 nan 4.420 nan 0.000 0.214 392 P C -0.600 176.895 177.300 0.325 0.000 1.807 392 P CA 0.325 63.554 63.100 0.216 0.000 0.921 392 P CB 0.315 32.111 31.700 0.161 0.000 1.835 393 I N -0.249 120.581 120.570 0.434 0.000 2.656 393 I HA 0.249 4.416 4.170 -0.004 0.000 0.292 393 I C -0.685 175.673 176.117 0.402 0.000 1.144 393 I CA -0.935 60.543 61.300 0.297 0.000 1.038 393 I CB 2.757 40.797 38.000 0.065 0.000 1.244 393 I HN -0.190 nan 8.210 nan 0.000 0.420 394 Q N 5.864 125.703 119.800 0.065 0.000 2.352 394 Q HA 0.157 4.495 4.340 -0.004 0.000 0.260 394 Q C 0.656 176.809 176.000 0.255 0.000 0.976 394 Q CA -0.230 55.478 55.803 -0.158 0.000 0.881 394 Q CB 1.224 29.809 28.738 -0.255 0.000 1.235 394 Q HN 0.545 nan 8.270 nan 0.000 0.419 395 K N 2.337 122.869 120.400 0.220 0.000 2.113 395 K HA -0.206 4.111 4.320 -0.004 0.000 0.208 395 K C 1.513 178.314 176.600 0.335 0.000 1.047 395 K CA 1.576 58.062 56.287 0.331 0.000 0.928 395 K CB 0.227 32.743 32.500 0.027 0.000 0.716 395 K HN 0.493 nan 8.250 nan 0.000 0.446 396 E N -0.112 120.178 120.200 0.149 0.000 2.051 396 E HA -0.108 4.239 4.350 -0.004 0.000 0.192 396 E C 2.103 178.771 176.600 0.113 0.000 0.991 396 E CA 1.668 58.124 56.400 0.095 0.000 0.799 396 E CB -0.745 28.962 29.700 0.012 0.000 0.748 396 E HN 0.240 nan 8.360 nan 0.000 0.449 397 T N 0.905 115.528 114.554 0.116 0.000 2.684 397 T HA -0.205 4.143 4.350 -0.004 0.000 0.267 397 T C 1.358 176.182 174.700 0.207 0.000 1.036 397 T CA 1.325 63.489 62.100 0.107 0.000 1.148 397 T CB -0.485 68.425 68.868 0.070 0.000 0.863 397 T HN 0.395 nan 8.240 nan 0.000 0.436 398 W N 2.882 124.303 121.300 0.201 0.000 2.354 398 W HA -0.220 4.438 4.660 -0.003 0.000 0.315 398 W C 2.286 179.067 176.519 0.436 0.000 1.206 398 W CA 1.980 59.513 57.345 0.314 0.000 1.290 398 W CB -0.209 29.503 29.460 0.421 0.000 1.152 398 W HN 0.555 nan 8.180 nan 0.000 0.489 399 E N -0.136 120.203 120.200 0.232 0.000 2.085 399 E HA -0.222 4.126 4.350 -0.004 0.000 0.194 399 E C 1.924 178.314 176.600 -0.350 0.000 0.994 399 E CA 2.179 58.603 56.400 0.041 0.000 0.801 399 E CB -1.115 28.699 29.700 0.190 0.000 0.743 399 E HN -0.003 nan 8.360 nan 0.000 0.453 400 T N 0.418 114.876 114.554 -0.161 0.000 2.652 400 T HA -0.218 4.129 4.350 -0.004 0.000 0.267 400 T C 1.153 175.713 174.700 -0.233 0.000 1.039 400 T CA 1.642 63.630 62.100 -0.185 0.000 1.153 400 T CB -0.545 68.280 68.868 -0.072 0.000 0.863 400 T HN 0.454 nan 8.240 nan 0.000 0.428 401 W N 1.900 123.001 121.300 -0.332 0.000 2.353 401 W HA -0.108 4.549 4.660 -0.004 0.000 0.319 401 W C 2.378 178.663 176.519 -0.391 0.000 1.207 401 W CA 1.375 58.510 57.345 -0.349 0.000 1.291 401 W CB -0.701 28.553 29.460 -0.344 0.000 1.159 401 W HN 0.498 nan 8.180 nan 0.000 0.478 402 W N 1.849 122.754 121.300 -0.659 0.000 2.317 402 W HA -0.289 4.369 4.660 -0.004 0.000 0.318 402 W C 1.973 178.196 176.519 -0.494 0.000 1.227 402 W CA 2.812 59.687 57.345 -0.783 0.000 1.269 402 W CB -1.628 27.360 29.460 -0.788 0.000 1.155 402 W HN 0.088 nan 8.180 nan 0.000 0.484 403 T N -0.359 113.231 114.554 -1.608 0.000 2.759 403 T HA -0.265 4.082 4.350 -0.004 0.000 0.269 403 T C 1.481 175.770 174.700 -0.685 0.000 1.042 403 T CA 2.009 63.166 62.100 -1.571 0.000 1.140 403 T CB -0.760 67.302 68.868 -1.343 0.000 0.864 403 T HN 0.443 nan 8.240 nan 0.000 0.455 404 E N -0.574 119.309 120.200 -0.529 0.000 2.400 404 E HA 0.130 4.477 4.350 -0.004 0.000 0.195 404 E C 0.075 176.536 176.600 -0.231 0.000 1.012 404 E CA -0.321 55.896 56.400 -0.305 0.000 0.875 404 E CB 0.034 29.598 29.700 -0.226 0.000 0.859 404 E HN 0.540 nan 8.360 nan 0.000 0.498 405 Y N 1.263 121.181 120.300 -0.636 0.000 2.379 405 Y HA -0.116 4.431 4.550 -0.004 0.000 0.337 405 Y C 0.890 176.566 175.900 -0.373 0.000 1.238 405 Y CA -0.958 56.691 58.100 -0.751 0.000 1.405 405 Y CB 0.397 38.003 38.460 -1.424 0.000 1.310 405 Y HN 0.053 nan 8.280 nan 0.000 0.569 406 W N 1.074 121.908 121.300 -0.776 0.000 2.584 406 W HA 0.061 4.719 4.660 -0.004 0.000 0.264 406 W C -0.188 176.038 176.519 -0.490 0.000 1.264 406 W CA -0.010 57.011 57.345 -0.540 0.000 1.306 406 W CB -0.622 28.572 29.460 -0.444 0.000 1.110 406 W HN 0.364 nan 8.180 nan 0.000 0.606 407 Q N 0.886 120.265 119.800 -0.702 0.000 2.243 407 Q HA 0.510 4.847 4.340 -0.004 0.000 0.252 407 Q C 0.044 175.995 176.000 -0.080 0.000 0.909 407 Q CA -0.294 55.341 55.803 -0.279 0.000 0.922 407 Q CB 1.751 30.352 28.738 -0.229 0.000 1.215 407 Q HN -0.057 nan 8.270 nan 0.000 0.427 408 A N 2.115 124.942 122.820 0.012 0.000 2.488 408 A HA 0.401 4.718 4.320 -0.004 0.000 0.249 408 A C 0.247 177.904 177.584 0.121 0.000 1.083 408 A CA 0.255 52.330 52.037 0.063 0.000 0.768 408 A CB 0.309 19.334 19.000 0.041 0.000 1.017 408 A HN 0.631 nan 8.150 nan 0.000 0.496 409 T N 1.232 115.889 114.554 0.171 0.000 2.900 409 T HA 0.582 4.929 4.350 -0.004 0.000 0.303 409 T C -2.094 172.828 174.700 0.371 0.000 1.142 409 T CA -0.304 61.968 62.100 0.287 0.000 1.007 409 T CB 0.967 70.084 68.868 0.415 0.000 1.156 409 T HN 1.089 nan 8.240 nan 0.000 0.490 410 W N 5.207 126.584 121.300 0.127 0.000 3.889 410 W HA 0.556 5.213 4.660 -0.004 0.000 0.310 410 W C -2.121 174.377 176.519 -0.035 0.000 1.167 410 W CA -0.865 56.515 57.345 0.057 0.000 1.299 410 W CB 0.783 30.224 29.460 -0.031 0.000 1.214 410 W HN 0.692 nan 8.180 nan 0.000 0.451 411 I N 8.094 128.246 120.570 -0.698 0.000 2.365 411 I HA 0.344 4.511 4.170 -0.004 0.000 0.291 411 I C -1.491 173.883 176.117 -1.237 0.000 1.004 411 I CA -1.939 58.794 61.300 -0.945 0.000 1.311 411 I CB 0.835 38.117 38.000 -1.197 0.000 1.401 411 I HN 0.142 nan 8.210 nan 0.000 0.491 412 P HA -0.047 nan 4.420 nan 0.000 0.280 412 P C -0.363 176.788 177.300 -0.248 0.000 1.278 412 P CA -0.505 62.171 63.100 -0.706 0.000 0.787 412 P CB 0.337 31.920 31.700 -0.195 0.000 1.163 413 E N 0.879 121.031 120.200 -0.079 0.000 2.729 413 E HA -0.059 4.288 4.350 -0.004 0.000 0.246 413 E C -0.739 175.946 176.600 0.142 0.000 0.984 413 E CA 0.168 56.574 56.400 0.009 0.000 0.951 413 E CB -0.033 29.670 29.700 0.005 0.000 0.914 413 E HN 0.320 nan 8.360 nan 0.000 0.509 414 W N 3.523 124.761 121.300 -0.103 0.000 3.029 414 W HA 0.649 5.306 4.660 -0.005 0.000 0.339 414 W C -1.265 175.234 176.519 -0.032 0.000 1.198 414 W CA -1.190 56.118 57.345 -0.062 0.000 1.148 414 W CB 0.678 30.050 29.460 -0.145 0.000 1.451 414 W HN 0.461 nan 8.180 nan 0.000 0.564 415 E N 1.381 121.675 120.200 0.157 0.000 2.292 415 E HA 0.380 4.728 4.350 -0.004 0.000 0.272 415 E C -1.678 175.086 176.600 0.274 0.000 0.881 415 E CA -0.899 55.513 56.400 0.020 0.000 0.754 415 E CB 2.617 32.330 29.700 0.022 0.000 1.201 415 E HN 0.286 nan 8.360 nan 0.000 0.425 416 F N 4.392 124.393 119.950 0.085 0.000 2.471 416 F HA 0.388 4.913 4.527 -0.003 0.000 0.353 416 F C -1.031 174.857 175.800 0.146 0.000 1.113 416 F CA -0.126 58.003 58.000 0.215 0.000 1.262 416 F CB 1.028 40.121 39.000 0.154 0.000 1.146 416 F HN 0.154 nan 8.300 nan 0.000 0.578 417 V N 6.734 126.163 119.914 -0.810 0.000 2.525 417 V HA 0.286 4.404 4.120 -0.004 0.000 0.299 417 V C -0.857 174.641 176.094 -0.992 0.000 1.034 417 V CA -0.866 61.005 62.300 -0.716 0.000 0.863 417 V CB 1.392 33.092 31.823 -0.205 0.000 0.999 417 V HN 0.834 nan 8.190 nan 0.000 0.423 418 N N 4.207 122.400 118.700 -0.844 0.000 2.744 418 N HA 0.108 4.846 4.740 -0.004 0.000 0.290 418 N C -0.211 175.226 175.510 -0.122 0.000 1.206 418 N CA 0.541 53.375 53.050 -0.359 0.000 1.119 418 N CB 0.160 38.617 38.487 -0.051 0.000 1.449 418 N HN 0.706 nan 8.380 nan 0.000 0.514 419 T N 3.215 117.721 114.554 -0.080 0.000 3.155 419 T HA 0.405 4.753 4.350 -0.004 0.000 0.384 419 T C -2.681 172.035 174.700 0.027 0.000 1.351 419 T CA -2.018 60.071 62.100 -0.019 0.000 1.198 419 T CB 0.198 69.055 68.868 -0.018 0.000 1.106 419 T HN 0.207 nan 8.240 nan 0.000 0.564 420 P HA 0.213 nan 4.420 nan 0.000 0.268 420 P C -2.403 174.910 177.300 0.021 0.000 1.208 420 P CA -0.951 62.175 63.100 0.044 0.000 0.777 420 P CB -0.067 31.657 31.700 0.040 0.000 0.875 421 P HA 0.151 nan 4.420 nan 0.000 0.276 421 P C -0.569 176.772 177.300 0.069 0.000 1.235 421 P CA 0.134 63.259 63.100 0.041 0.000 0.772 421 P CB 0.578 32.294 31.700 0.026 0.000 0.871 422 L N 2.727 124.004 121.223 0.091 0.000 2.417 422 L HA 0.240 4.577 4.340 -0.004 0.000 0.268 422 L C 0.613 177.541 176.870 0.096 0.000 1.158 422 L CA -0.989 53.925 54.840 0.124 0.000 0.819 422 L CB 0.707 42.850 42.059 0.141 0.000 1.112 422 L HN 0.150 nan 8.230 nan 0.000 0.458 423 V N 2.913 122.901 119.914 0.122 0.000 2.530 423 V HA 0.314 4.431 4.120 -0.004 0.000 0.282 423 V C 0.112 176.200 176.094 -0.010 0.000 1.048 423 V CA -0.197 62.165 62.300 0.102 0.000 0.997 423 V CB 1.022 32.929 31.823 0.141 0.000 0.987 423 V HN 0.885 nan 8.190 nan 0.000 0.477 424 K N 4.093 124.433 120.400 -0.100 0.000 2.579 424 K HA 0.690 5.007 4.320 -0.004 0.000 0.284 424 K C -1.892 174.513 176.600 -0.325 0.000 0.990 424 K CA -1.091 55.045 56.287 -0.251 0.000 0.880 424 K CB 1.532 33.788 32.500 -0.406 0.000 1.488 424 K HN 0.325 nan 8.250 nan 0.000 0.425 425 L N 1.913 122.956 121.223 -0.300 0.000 2.276 425 L HA 0.346 4.683 4.340 -0.004 0.000 0.286 425 L C 0.072 176.755 176.870 -0.313 0.000 1.061 425 L CA -0.555 54.143 54.840 -0.237 0.000 0.807 425 L CB 0.496 42.455 42.059 -0.166 0.000 1.177 425 L HN 0.687 nan 8.230 nan 0.000 0.429 426 W N 2.640 123.863 121.300 -0.128 0.000 2.678 426 W HA 0.027 4.685 4.660 -0.004 0.000 0.256 426 W C 0.146 176.725 176.519 0.099 0.000 1.280 426 W CA 0.011 57.356 57.345 0.001 0.000 1.345 426 W CB -0.152 29.356 29.460 0.080 0.000 1.118 426 W HN 0.489 nan 8.180 nan 0.000 0.629 427 Y N -2.776 117.633 120.300 0.181 0.000 2.689 427 Y HA 0.645 5.193 4.550 -0.004 0.000 0.333 427 Y C -1.079 174.873 175.900 0.086 0.000 1.208 427 Y CA -2.331 55.839 58.100 0.118 0.000 1.055 427 Y CB 0.537 39.070 38.460 0.121 0.000 1.304 427 Y HN -0.177 nan 8.280 nan 0.000 0.455 428 Q N 2.041 122.002 119.800 0.268 0.000 2.284 428 Q HA 0.527 4.865 4.340 -0.004 0.000 0.269 428 Q C -1.554 174.573 176.000 0.213 0.000 1.026 428 Q CA -0.872 55.031 55.803 0.166 0.000 0.831 428 Q CB 3.255 32.035 28.738 0.071 0.000 1.322 428 Q HN 0.724 nan 8.270 nan 0.000 0.419 429 L N 1.962 123.306 121.223 0.201 0.000 2.417 429 L HA 0.241 4.578 4.340 -0.004 0.000 0.268 429 L C 0.614 177.571 176.870 0.145 0.000 1.158 429 L CA -0.572 54.365 54.840 0.162 0.000 0.819 429 L CB 0.290 42.425 42.059 0.127 0.000 1.112 429 L HN 0.445 nan 8.230 nan 0.000 0.458 430 E N 2.018 122.326 120.200 0.180 0.000 2.404 430 E HA 0.029 4.376 4.350 -0.004 0.000 0.261 430 E C 0.399 177.164 176.600 0.274 0.000 1.074 430 E CA 0.059 56.584 56.400 0.208 0.000 0.917 430 E CB 0.801 30.637 29.700 0.227 0.000 0.965 430 E HN 0.422 nan 8.360 nan 0.000 0.433 431 K N 0.695 121.202 120.400 0.178 0.000 2.314 431 K HA -0.010 4.307 4.320 -0.004 0.000 0.198 431 K C 0.422 177.131 176.600 0.182 0.000 1.045 431 K CA 0.567 56.955 56.287 0.169 0.000 0.988 431 K CB 0.360 32.905 32.500 0.075 0.000 0.783 431 K HN 0.547 nan 8.250 nan 0.000 0.484 432 E N 0.809 121.002 120.200 -0.011 0.000 2.383 432 E HA 0.313 4.660 4.350 -0.004 0.000 0.275 432 E C -2.942 173.174 176.600 -0.807 0.000 0.918 432 E CA -2.666 53.528 56.400 -0.344 0.000 0.764 432 E CB 1.607 31.204 29.700 -0.171 0.000 1.252 432 E HN -0.272 nan 8.360 nan 0.000 0.449 433 P HA -0.015 nan 4.420 nan 0.000 0.263 433 P C -0.212 176.878 177.300 -0.349 0.000 1.175 433 P CA 0.397 62.968 63.100 -0.882 0.000 0.761 433 P CB 0.408 31.801 31.700 -0.512 0.000 0.794 434 I N 2.810 123.272 120.570 -0.179 0.000 2.396 434 I HA 0.070 4.238 4.170 -0.004 0.000 0.289 434 I C 0.682 176.771 176.117 -0.047 0.000 1.056 434 I CA -0.738 60.522 61.300 -0.068 0.000 1.365 434 I CB 0.527 38.527 38.000 0.000 0.000 1.407 434 I HN 0.046 nan 8.210 nan 0.000 0.509 435 V N 5.713 125.602 119.914 -0.042 0.000 2.614 435 V HA 0.324 4.441 4.120 -0.004 0.000 0.291 435 V C 1.226 177.315 176.094 -0.008 0.000 1.049 435 V CA 0.194 62.478 62.300 -0.026 0.000 1.038 435 V CB 0.620 32.426 31.823 -0.027 0.000 0.980 435 V HN 1.143 nan 8.190 nan 0.000 0.481 436 G N 3.217 112.017 108.800 -0.000 0.000 2.176 436 G HA2 0.013 3.970 3.960 -0.004 0.000 0.252 436 G HA3 0.013 3.970 3.960 -0.004 0.000 0.252 436 G C 0.124 175.034 174.900 0.018 0.000 1.024 436 G CA 0.165 45.270 45.100 0.008 0.000 0.755 436 G HN 1.598 nan 8.290 nan 0.000 0.507 437 A N -0.450 122.386 122.820 0.026 0.000 2.355 437 A HA 0.781 5.099 4.320 -0.004 0.000 0.317 437 A C 0.156 177.779 177.584 0.065 0.000 1.094 437 A CA -0.022 52.043 52.037 0.047 0.000 0.764 437 A CB 1.049 20.078 19.000 0.048 0.000 1.230 437 A HN 0.582 nan 8.150 nan 0.000 0.448 438 E N 1.137 121.392 120.200 0.090 0.000 2.452 438 E HA 0.186 4.534 4.350 -0.004 0.000 0.261 438 E C -0.573 176.120 176.600 0.155 0.000 0.987 438 E CA 0.416 56.867 56.400 0.086 0.000 0.926 438 E CB 0.429 30.184 29.700 0.090 0.000 0.934 438 E HN 0.540 nan 8.360 nan 0.000 0.452 439 T N 5.202 119.807 114.554 0.084 0.000 2.743 439 T HA 0.303 4.650 4.350 -0.004 0.000 0.292 439 T C -0.835 173.934 174.700 0.116 0.000 0.972 439 T CA -0.379 61.791 62.100 0.117 0.000 0.967 439 T CB 0.002 68.926 68.868 0.093 0.000 0.926 439 T HN 0.218 nan 8.240 nan 0.000 0.459 440 F N 2.701 122.616 119.950 -0.059 0.000 2.404 440 F HA 0.415 4.940 4.527 -0.004 0.000 0.354 440 F C -0.139 175.653 175.800 -0.014 0.000 1.122 440 F CA -1.295 56.689 58.000 -0.027 0.000 1.080 440 F CB 0.748 39.641 39.000 -0.179 0.000 1.131 440 F HN 0.503 nan 8.300 nan 0.000 0.471 441 Y N 3.370 123.770 120.300 0.166 0.000 2.434 441 Y HA 0.468 5.016 4.550 -0.004 0.000 0.341 441 Y C 0.238 176.239 175.900 0.168 0.000 0.965 441 Y CA -1.014 57.157 58.100 0.117 0.000 1.205 441 Y CB 0.925 39.418 38.460 0.056 0.000 1.121 441 Y HN 0.415 nan 8.280 nan 0.000 0.507 442 V N 0.036 120.098 119.914 0.246 0.000 2.966 442 V HA 0.855 4.972 4.120 -0.004 0.000 0.317 442 V C -0.753 175.431 176.094 0.150 0.000 1.070 442 V CA -0.435 62.002 62.300 0.229 0.000 1.008 442 V CB 2.116 34.053 31.823 0.191 0.000 1.070 442 V HN 0.646 nan 8.190 nan 0.000 0.457 443 D N -0.253 120.226 120.400 0.131 0.000 2.728 443 D HA 0.677 5.315 4.640 -0.004 0.000 0.249 443 D C -0.644 175.704 176.300 0.081 0.000 1.225 443 D CA 0.553 54.604 54.000 0.086 0.000 0.748 443 D CB 1.825 42.661 40.800 0.060 0.000 1.326 443 D HN 1.230 nan 8.370 nan 0.000 0.426 444 G N -0.230 108.612 108.800 0.070 0.000 2.706 444 G HA2 0.841 4.798 3.960 -0.004 0.000 0.297 444 G HA3 0.841 4.798 3.960 -0.004 0.000 0.297 444 G C -1.583 173.351 174.900 0.057 0.000 1.403 444 G CA -0.154 44.985 45.100 0.066 0.000 0.954 444 G HN 0.622 nan 8.290 nan 0.000 0.500 445 A N -0.269 122.581 122.820 0.050 0.000 2.539 445 A HA 1.042 5.360 4.320 -0.004 0.000 0.296 445 A C -0.522 177.085 177.584 0.039 0.000 1.073 445 A CA -0.184 51.882 52.037 0.048 0.000 0.700 445 A CB 1.913 20.942 19.000 0.048 0.000 1.296 445 A HN 2.379 nan 8.150 nan 0.000 0.405 446 A N 1.429 124.270 122.820 0.035 0.000 2.459 446 A HA 0.642 4.960 4.320 -0.004 0.000 0.296 446 A C -0.895 176.703 177.584 0.023 0.000 1.039 446 A CA -0.630 51.423 52.037 0.027 0.000 0.698 446 A CB 1.051 20.065 19.000 0.024 0.000 1.261 446 A HN 0.819 nan 8.150 nan 0.000 0.405 447 N N 1.273 119.984 118.700 0.019 0.000 2.470 447 N HA 0.096 4.833 4.740 -0.004 0.000 0.268 447 N C 0.896 176.414 175.510 0.013 0.000 1.136 447 N CA -0.052 53.008 53.050 0.015 0.000 0.961 447 N CB 0.986 39.480 38.487 0.013 0.000 1.067 447 N HN 0.642 nan 8.380 nan 0.000 0.468 448 R N 2.745 123.252 120.500 0.011 0.000 2.096 448 R HA -0.124 4.213 4.340 -0.004 0.000 0.235 448 R C 1.214 177.519 176.300 0.007 0.000 1.127 448 R CA 1.686 57.791 56.100 0.009 0.000 0.968 448 R CB 0.080 30.384 30.300 0.008 0.000 0.861 448 R HN 0.651 nan 8.270 nan 0.000 0.440 449 E N -1.420 118.785 120.200 0.007 0.000 2.021 449 E HA -0.081 4.266 4.350 -0.004 0.000 0.189 449 E C 1.922 178.526 176.600 0.007 0.000 0.980 449 E CA 1.810 58.214 56.400 0.006 0.000 0.803 449 E CB -0.364 29.339 29.700 0.005 0.000 0.766 449 E HN 0.438 nan 8.360 nan 0.000 0.449 450 T N -1.512 113.047 114.554 0.008 0.000 3.055 450 T HA 0.006 4.353 4.350 -0.004 0.000 0.265 450 T C 0.820 175.526 174.700 0.010 0.000 1.111 450 T CA 0.688 62.793 62.100 0.008 0.000 1.118 450 T CB -0.182 68.691 68.868 0.008 0.000 0.909 450 T HN 0.114 nan 8.240 nan 0.000 0.501 451 K N -0.561 119.845 120.400 0.010 0.000 3.349 451 K HA -0.166 4.152 4.320 -0.004 0.000 0.310 451 K C -0.089 176.520 176.600 0.014 0.000 1.267 451 K CA 0.596 56.890 56.287 0.012 0.000 0.920 451 K CB -1.913 30.593 32.500 0.011 0.000 1.240 451 K HN 0.499 nan 8.250 nan 0.000 0.453 452 L N 0.307 121.538 121.223 0.014 0.000 2.395 452 L HA 0.577 4.914 4.340 -0.004 0.000 0.269 452 L C 0.425 177.305 176.870 0.018 0.000 1.133 452 L CA 0.714 55.563 54.840 0.015 0.000 0.812 452 L CB 1.432 43.499 42.059 0.013 0.000 1.125 452 L HN 0.120 nan 8.230 nan 0.000 0.452 453 G N 3.052 111.865 108.800 0.021 0.000 2.692 453 G HA2 0.528 4.485 3.960 -0.004 0.000 0.291 453 G HA3 0.528 4.485 3.960 -0.004 0.000 0.291 453 G C -1.726 173.189 174.900 0.025 0.000 1.423 453 G CA -0.780 44.335 45.100 0.025 0.000 0.843 453 G HN 0.571 nan 8.290 nan 0.000 0.486 454 K N -0.515 119.901 120.400 0.027 0.000 2.371 454 K HA 0.762 5.080 4.320 -0.004 0.000 0.251 454 K C -0.778 175.841 176.600 0.032 0.000 0.934 454 K CA -0.657 55.644 56.287 0.023 0.000 0.798 454 K CB 2.569 35.077 32.500 0.013 0.000 1.204 454 K HN 0.765 nan 8.250 nan 0.000 0.427 455 A N 1.251 124.090 122.820 0.031 0.000 2.449 455 A HA 0.919 5.237 4.320 -0.004 0.000 0.302 455 A C -0.686 176.912 177.584 0.023 0.000 1.048 455 A CA -0.408 51.657 52.037 0.048 0.000 0.708 455 A CB 1.910 20.953 19.000 0.072 0.000 1.274 455 A HN 0.794 nan 8.150 nan 0.000 0.410 456 G N -0.406 108.418 108.800 0.040 0.000 2.427 456 G HA2 0.696 4.653 3.960 -0.004 0.000 0.306 456 G HA3 0.696 4.653 3.960 -0.004 0.000 0.306 456 G C -1.389 173.569 174.900 0.097 0.000 1.280 456 G CA 0.290 45.371 45.100 -0.032 0.000 0.837 456 G HN 2.058 nan 8.290 nan 0.000 0.482 457 Y N -2.877 117.486 120.300 0.106 0.000 2.764 457 Y HA 0.851 5.399 4.550 -0.004 0.000 0.331 457 Y C -1.407 174.541 175.900 0.081 0.000 1.280 457 Y CA -1.615 56.571 58.100 0.144 0.000 1.065 457 Y CB 1.497 40.127 38.460 0.284 0.000 1.319 457 Y HN 1.249 nan 8.280 nan 0.000 0.453 458 V N 1.484 121.650 119.914 0.420 0.000 2.817 458 V HA 0.684 4.802 4.120 -0.004 0.000 0.303 458 V C -0.714 175.468 176.094 0.145 0.000 1.151 458 V CA 0.378 62.804 62.300 0.209 0.000 0.929 458 V CB 1.776 33.633 31.823 0.056 0.000 1.030 458 V HN 1.475 nan 8.190 nan 0.000 0.427 459 T N 2.387 116.924 114.554 -0.028 0.000 2.889 459 T HA 0.406 4.753 4.350 -0.004 0.000 0.278 459 T C 0.956 175.618 174.700 -0.063 0.000 0.995 459 T CA 0.039 62.041 62.100 -0.164 0.000 0.966 459 T CB 1.434 69.969 68.868 -0.556 0.000 1.237 459 T HN 0.862 nan 8.240 nan 0.000 0.591 460 N N 0.031 118.708 118.700 -0.038 0.000 2.424 460 N HA -0.030 4.707 4.740 -0.004 0.000 0.178 460 N C 1.270 176.756 175.510 -0.040 0.000 1.060 460 N CA 0.192 53.237 53.050 -0.008 0.000 0.901 460 N CB -0.230 38.286 38.487 0.048 0.000 0.979 460 N HN 0.597 nan 8.380 nan 0.000 0.451 461 R N -0.046 120.409 120.500 -0.076 0.000 2.356 461 R HA 0.169 4.507 4.340 -0.004 0.000 0.234 461 R C 0.607 176.871 176.300 -0.060 0.000 0.929 461 R CA 0.431 56.492 56.100 -0.064 0.000 1.084 461 R CB -0.053 30.201 30.300 -0.076 0.000 1.105 461 R HN 0.387 nan 8.270 nan 0.000 0.515 462 G N 1.455 110.218 108.800 -0.062 0.000 2.168 462 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.263 462 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.263 462 G C 0.239 175.118 174.900 -0.035 0.000 0.977 462 G CA 0.159 45.231 45.100 -0.046 0.000 0.659 462 G HN 0.340 nan 8.290 nan 0.000 0.533 463 R N 0.063 120.536 120.500 -0.046 0.000 2.707 463 R HA 0.589 4.926 4.340 -0.004 0.000 0.270 463 R C 0.269 176.612 176.300 0.072 0.000 1.083 463 R CA 0.297 56.406 56.100 0.014 0.000 1.182 463 R CB 0.453 30.762 30.300 0.014 0.000 1.084 463 R HN 0.485 nan 8.270 nan 0.000 0.528 464 Q N 1.172 121.017 119.800 0.074 0.000 2.527 464 Q HA 0.338 4.676 4.340 -0.004 0.000 0.280 464 Q C -2.044 173.810 176.000 -0.244 0.000 0.977 464 Q CA -0.770 54.990 55.803 -0.072 0.000 0.837 464 Q CB 1.865 30.565 28.738 -0.062 0.000 1.454 464 Q HN 0.529 nan 8.270 nan 0.000 0.387 465 K N 1.491 121.580 120.400 -0.518 0.000 2.589 465 K HA 0.568 4.885 4.320 -0.004 0.000 0.265 465 K C -2.412 173.949 176.600 -0.398 0.000 0.935 465 K CA -0.632 55.374 56.287 -0.468 0.000 0.850 465 K CB 2.400 34.535 32.500 -0.608 0.000 1.372 465 K HN 0.348 nan 8.250 nan 0.000 0.420 466 V N 4.822 124.613 119.914 -0.205 0.000 2.567 466 V HA 0.512 4.630 4.120 -0.004 0.000 0.298 466 V C -1.467 174.585 176.094 -0.069 0.000 1.047 466 V CA -0.483 61.743 62.300 -0.124 0.000 0.880 466 V CB 1.709 33.481 31.823 -0.085 0.000 1.009 466 V HN 0.536 nan 8.190 nan 0.000 0.429 467 V N 5.386 125.275 119.914 -0.043 0.000 2.617 467 V HA 0.561 4.678 4.120 -0.004 0.000 0.298 467 V C 0.544 176.640 176.094 0.003 0.000 1.048 467 V CA -0.293 62.000 62.300 -0.012 0.000 0.964 467 V CB 2.122 33.949 31.823 0.007 0.000 1.004 467 V HN 0.913 nan 8.190 nan 0.000 0.466 468 T N 5.766 120.324 114.554 0.007 0.000 2.795 468 T HA 0.691 5.039 4.350 -0.004 0.000 0.282 468 T C -0.429 174.284 174.700 0.021 0.000 0.980 468 T CA -0.196 61.912 62.100 0.012 0.000 1.012 468 T CB 0.744 69.616 68.868 0.008 0.000 0.936 468 T HN 0.341 nan 8.240 nan 0.000 0.457 469 L N 2.350 123.588 121.223 0.026 0.000 2.354 469 L HA 0.601 4.939 4.340 -0.004 0.000 0.269 469 L C 0.277 177.163 176.870 0.025 0.000 1.005 469 L CA -0.827 54.032 54.840 0.031 0.000 0.819 469 L CB 2.247 44.330 42.059 0.040 0.000 1.311 469 L HN 0.566 nan 8.230 nan 0.000 0.423 470 T N -0.525 114.043 114.554 0.025 0.000 2.888 470 T HA 0.279 4.627 4.350 -0.004 0.000 0.284 470 T C -0.786 173.926 174.700 0.021 0.000 1.017 470 T CA -0.465 61.647 62.100 0.020 0.000 1.022 470 T CB 1.211 70.090 68.868 0.018 0.000 1.013 470 T HN 0.673 nan 8.240 nan 0.000 0.465 471 D N 0.961 121.372 120.400 0.018 0.000 2.735 471 D HA -0.125 4.512 4.640 -0.004 0.000 0.235 471 D C -0.116 176.196 176.300 0.020 0.000 1.175 471 D CA 1.059 55.069 54.000 0.017 0.000 0.683 471 D CB -0.597 40.213 40.800 0.016 0.000 1.008 471 D HN 0.453 nan 8.370 nan 0.000 0.416 472 T N -1.288 113.279 114.554 0.021 0.000 2.910 472 T HA 0.808 5.155 4.350 -0.004 0.000 0.287 472 T C -0.034 174.677 174.700 0.018 0.000 1.050 472 T CA 0.113 62.227 62.100 0.024 0.000 1.011 472 T CB 1.499 70.386 68.868 0.032 0.000 1.195 472 T HN 0.204 nan 8.240 nan 0.000 0.540 473 T N 0.003 114.567 114.554 0.016 0.000 2.888 473 T HA 0.437 4.784 4.350 -0.004 0.000 0.288 473 T C 0.935 175.638 174.700 0.005 0.000 1.063 473 T CA -0.724 61.377 62.100 0.002 0.000 1.010 473 T CB 1.246 70.105 68.868 -0.016 0.000 1.214 473 T HN 0.453 nan 8.240 nan 0.000 0.533 474 N N 0.080 118.775 118.700 -0.008 0.000 2.120 474 N HA -0.105 4.632 4.740 -0.004 0.000 0.188 474 N C 1.963 177.473 175.510 0.001 0.000 1.024 474 N CA 1.583 54.635 53.050 0.004 0.000 0.852 474 N CB -0.401 38.085 38.487 -0.000 0.000 1.003 474 N HN 0.630 nan 8.380 nan 0.000 0.424 475 Q N 0.503 120.259 119.800 -0.074 0.000 2.030 475 Q HA -0.100 4.238 4.340 -0.004 0.000 0.204 475 Q C 1.845 177.902 176.000 0.094 0.000 0.986 475 Q CA 1.536 57.269 55.803 -0.117 0.000 0.843 475 Q CB -0.059 28.407 28.738 -0.454 0.000 0.904 475 Q HN 0.309 nan 8.270 nan 0.000 0.420 476 K N -0.183 120.257 120.400 0.067 0.000 2.063 476 K HA -0.147 4.171 4.320 -0.004 0.000 0.208 476 K C 2.334 178.992 176.600 0.097 0.000 1.048 476 K CA 1.724 58.068 56.287 0.094 0.000 0.928 476 K CB -0.389 32.149 32.500 0.064 0.000 0.713 476 K HN 0.470 nan 8.250 nan 0.000 0.442 477 T N -0.255 114.347 114.554 0.080 0.000 2.821 477 T HA -0.105 4.242 4.350 -0.004 0.000 0.267 477 T C 1.726 176.488 174.700 0.103 0.000 1.046 477 T CA 0.844 62.994 62.100 0.083 0.000 1.139 477 T CB -0.096 68.811 68.868 0.064 0.000 0.871 477 T HN 0.069 nan 8.240 nan 0.000 0.454 478 E N 1.418 121.689 120.200 0.118 0.000 2.077 478 E HA 0.016 4.363 4.350 -0.004 0.000 0.193 478 E C 2.291 178.974 176.600 0.138 0.000 0.989 478 E CA 0.857 57.339 56.400 0.137 0.000 0.800 478 E CB -0.404 29.401 29.700 0.175 0.000 0.746 478 E HN 0.538 nan 8.360 nan 0.000 0.452 479 L N 0.728 122.041 121.223 0.150 0.000 2.156 479 L HA -0.135 4.202 4.340 -0.004 0.000 0.208 479 L C 2.621 179.567 176.870 0.126 0.000 1.095 479 L CA 0.680 55.588 54.840 0.113 0.000 0.770 479 L CB -0.214 41.907 42.059 0.104 0.000 0.914 479 L HN 0.038 nan 8.230 nan 0.000 0.439 480 Q N -0.070 119.813 119.800 0.138 0.000 2.079 480 Q HA -0.137 4.200 4.340 -0.004 0.000 0.200 480 Q C 2.431 178.540 176.000 0.182 0.000 0.974 480 Q CA 1.709 57.618 55.803 0.176 0.000 0.840 480 Q CB -0.226 28.595 28.738 0.138 0.000 0.898 480 Q HN 0.511 nan 8.270 nan 0.000 0.430 481 A N 0.741 123.649 122.820 0.146 0.000 1.908 481 A HA -0.174 4.143 4.320 -0.004 0.000 0.218 481 A C 2.150 179.822 177.584 0.148 0.000 1.181 481 A CA 1.270 53.399 52.037 0.154 0.000 0.627 481 A CB -0.686 18.397 19.000 0.139 0.000 0.818 481 A HN 0.341 nan 8.150 nan 0.000 0.445 482 I N -2.136 118.502 120.570 0.113 0.000 2.252 482 I HA -0.222 3.946 4.170 -0.004 0.000 0.245 482 I C 2.450 178.604 176.117 0.062 0.000 1.102 482 I CA 1.399 62.733 61.300 0.056 0.000 1.385 482 I CB -0.334 37.687 38.000 0.036 0.000 1.064 482 I HN 0.514 nan 8.210 nan 0.000 0.414 483 Y N 1.443 121.728 120.300 -0.025 0.000 2.181 483 Y HA -0.230 4.317 4.550 -0.004 0.000 0.288 483 Y C 2.263 178.147 175.900 -0.027 0.000 1.146 483 Y CA 1.385 59.463 58.100 -0.037 0.000 1.164 483 Y CB -0.433 38.020 38.460 -0.012 0.000 0.982 483 Y HN 0.043 nan 8.280 nan 0.000 0.515 484 L N -0.606 120.584 121.223 -0.055 0.000 1.994 484 L HA -0.250 4.088 4.340 -0.004 0.000 0.208 484 L C 2.665 179.485 176.870 -0.084 0.000 1.071 484 L CA 1.494 56.306 54.840 -0.046 0.000 0.745 484 L CB -0.906 41.270 42.059 0.195 0.000 0.892 484 L HN 0.333 nan 8.230 nan 0.000 0.431 485 A N -0.359 122.367 122.820 -0.155 0.000 1.972 485 A HA -0.187 4.131 4.320 -0.004 0.000 0.219 485 A C 2.154 179.250 177.584 -0.813 0.000 1.169 485 A CA 1.390 52.998 52.037 -0.715 0.000 0.635 485 A CB -0.587 18.066 19.000 -0.578 0.000 0.810 485 A HN 0.436 nan 8.150 nan 0.000 0.446 486 L N -1.246 119.721 121.223 -0.427 0.000 2.156 486 L HA -0.179 4.159 4.340 -0.004 0.000 0.208 486 L C 2.848 179.546 176.870 -0.286 0.000 1.095 486 L CA 1.124 55.771 54.840 -0.322 0.000 0.770 486 L CB -0.486 41.486 42.059 -0.146 0.000 0.914 486 L HN 0.475 nan 8.230 nan 0.000 0.439 487 Q N -0.058 119.551 119.800 -0.319 0.000 2.046 487 Q HA -0.172 4.166 4.340 -0.004 0.000 0.200 487 Q C 0.726 176.631 176.000 -0.159 0.000 0.975 487 Q CA 1.290 56.935 55.803 -0.263 0.000 0.836 487 Q CB 0.082 28.598 28.738 -0.370 0.000 0.896 487 Q HN 0.453 nan 8.270 nan 0.000 0.428 488 D N -0.834 119.478 120.400 -0.146 0.000 2.336 488 D HA 0.006 4.644 4.640 -0.004 0.000 0.228 488 D C 1.152 177.457 176.300 0.009 0.000 1.120 488 D CA 0.271 54.266 54.000 -0.008 0.000 0.839 488 D CB 0.414 41.318 40.800 0.173 0.000 0.932 488 D HN 0.164 nan 8.370 nan 0.000 0.509 489 S N -0.819 114.780 115.700 -0.169 0.000 2.620 489 S HA 0.418 4.886 4.470 -0.004 0.000 0.234 489 S C 1.289 175.880 174.600 -0.016 0.000 1.064 489 S CA 0.322 58.451 58.200 -0.119 0.000 0.920 489 S CB 0.396 63.300 63.200 -0.493 0.000 0.826 489 S HN 0.326 nan 8.310 nan 0.000 0.557 490 G N 1.490 110.257 108.800 -0.055 0.000 2.730 490 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.686 490 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.686 490 G C 0.275 175.164 174.900 -0.018 0.000 1.343 490 G CA -0.462 44.626 45.100 -0.020 0.000 0.826 490 G HN 0.665 nan 8.290 nan 0.000 0.582 491 L N -0.664 120.556 121.223 -0.006 0.000 2.373 491 L HA -0.255 4.082 4.340 -0.004 0.000 0.228 491 L C 1.407 178.280 176.870 0.006 0.000 1.125 491 L CA 2.523 57.365 54.840 0.003 0.000 0.855 491 L CB -0.502 41.564 42.059 0.012 0.000 0.930 491 L HN 0.739 nan 8.230 nan 0.000 0.453 492 E N -0.797 119.411 120.200 0.013 0.000 2.199 492 E HA 0.579 4.927 4.350 -0.004 0.000 0.265 492 E C -1.135 175.482 176.600 0.029 0.000 0.882 492 E CA -0.378 56.036 56.400 0.023 0.000 0.759 492 E CB 2.382 32.100 29.700 0.029 0.000 1.148 492 E HN -0.051 nan 8.360 nan 0.000 0.412 493 V N 2.139 122.069 119.914 0.026 0.000 2.932 493 V HA 0.409 4.527 4.120 -0.004 0.000 0.307 493 V C -0.687 175.448 176.094 0.068 0.000 1.147 493 V CA -1.218 61.100 62.300 0.031 0.000 0.951 493 V CB 2.217 33.981 31.823 -0.098 0.000 1.031 493 V HN 0.604 nan 8.190 nan 0.000 0.426 494 N N 3.047 121.813 118.700 0.110 0.000 2.372 494 N HA 0.716 5.454 4.740 -0.004 0.000 0.285 494 N C -1.288 174.267 175.510 0.075 0.000 1.008 494 N CA -0.288 52.845 53.050 0.139 0.000 0.880 494 N CB 2.721 41.295 38.487 0.145 0.000 1.239 494 N HN 0.632 nan 8.380 nan 0.000 0.484 495 I N 1.382 121.955 120.570 0.004 0.000 2.436 495 I HA 0.286 4.454 4.170 -0.004 0.000 0.289 495 I C -0.311 175.738 176.117 -0.113 0.000 1.010 495 I CA -1.085 60.183 61.300 -0.054 0.000 1.098 495 I CB 2.410 40.359 38.000 -0.085 0.000 1.266 495 I HN 0.077 nan 8.210 nan 0.000 0.434 496 V N 5.781 125.587 119.914 -0.181 0.000 2.378 496 V HA 0.579 4.697 4.120 -0.004 0.000 0.288 496 V C -0.427 175.598 176.094 -0.116 0.000 1.016 496 V CA 0.213 62.379 62.300 -0.224 0.000 0.840 496 V CB 1.695 33.238 31.823 -0.466 0.000 0.994 496 V HN 0.856 nan 8.190 nan 0.000 0.431 497 T N 3.328 117.844 114.554 -0.063 0.000 2.949 497 T HA 0.460 4.807 4.350 -0.004 0.000 0.287 497 T C 0.438 175.074 174.700 -0.106 0.000 1.034 497 T CA 0.149 62.241 62.100 -0.013 0.000 1.018 497 T CB 1.747 70.651 68.868 0.059 0.000 1.135 497 T HN 0.892 nan 8.240 nan 0.000 0.532 498 D N 0.265 120.616 120.400 -0.083 0.000 2.433 498 D HA 0.097 4.735 4.640 -0.004 0.000 0.211 498 D C 0.501 176.929 176.300 0.214 0.000 1.114 498 D CA -0.135 53.736 54.000 -0.215 0.000 0.837 498 D CB 0.097 40.781 40.800 -0.193 0.000 0.984 498 D HN 0.285 nan 8.370 nan 0.000 0.505 499 S N 1.027 116.898 115.700 0.285 0.000 2.400 499 S HA 0.080 4.548 4.470 -0.004 0.000 0.295 499 S C 1.023 175.825 174.600 0.337 0.000 1.113 499 S CA -0.400 57.991 58.200 0.318 0.000 1.064 499 S CB 1.397 64.740 63.200 0.237 0.000 0.990 499 S HN 0.006 nan 8.310 nan 0.000 0.502 500 Q N 5.226 125.171 119.800 0.242 0.000 2.124 500 Q HA -0.166 4.171 4.340 -0.004 0.000 0.202 500 Q C 1.396 177.407 176.000 0.019 0.000 0.977 500 Q CA 2.066 57.827 55.803 -0.070 0.000 0.850 500 Q CB -0.601 27.999 28.738 -0.229 0.000 0.901 500 Q HN 0.940 nan 8.270 nan 0.000 0.429 501 Y N 0.100 120.405 120.300 0.008 0.000 2.053 501 Y HA -0.292 4.255 4.550 -0.004 0.000 0.277 501 Y C 2.054 177.972 175.900 0.030 0.000 1.159 501 Y CA 2.445 60.560 58.100 0.025 0.000 1.125 501 Y CB -0.929 37.560 38.460 0.049 0.000 0.969 501 Y HN 0.175 nan 8.280 nan 0.000 0.492 502 A N -0.127 122.639 122.820 -0.090 0.000 1.898 502 A HA -0.133 4.185 4.320 -0.004 0.000 0.216 502 A C 2.234 179.746 177.584 -0.119 0.000 1.181 502 A CA 1.516 53.444 52.037 -0.183 0.000 0.620 502 A CB -1.246 17.754 19.000 0.001 0.000 0.819 502 A HN 0.579 nan 8.150 nan 0.000 0.442 503 L N 0.226 121.426 121.223 -0.038 0.000 2.012 503 L HA -0.072 4.265 4.340 -0.004 0.000 0.210 503 L C 2.427 179.263 176.870 -0.058 0.000 1.073 503 L CA 2.343 57.161 54.840 -0.037 0.000 0.748 503 L CB -1.009 41.036 42.059 -0.024 0.000 0.891 503 L HN 0.322 nan 8.230 nan 0.000 0.431 504 G N -0.112 108.629 108.800 -0.100 0.000 2.491 504 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.218 504 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.218 504 G C 1.596 176.547 174.900 0.085 0.000 1.180 504 G CA 1.428 46.490 45.100 -0.063 0.000 0.774 504 G HN 0.493 nan 8.290 nan 0.000 0.562 505 I N 0.508 121.044 120.570 -0.056 0.000 2.099 505 I HA -0.189 3.978 4.170 -0.004 0.000 0.239 505 I C 2.731 178.872 176.117 0.040 0.000 1.066 505 I CA 1.141 62.403 61.300 -0.063 0.000 1.324 505 I CB -0.331 37.442 38.000 -0.378 0.000 1.037 505 I HN 0.141 nan 8.210 nan 0.000 0.401 506 I N 0.148 120.725 120.570 0.010 0.000 2.226 506 I HA -0.308 3.860 4.170 -0.004 0.000 0.245 506 I C 2.643 178.876 176.117 0.193 0.000 1.100 506 I CA 1.402 62.755 61.300 0.088 0.000 1.374 506 I CB -0.455 37.556 38.000 0.017 0.000 1.057 506 I HN 0.272 nan 8.210 nan 0.000 0.413 507 Q N 0.447 120.357 119.800 0.185 0.000 2.181 507 Q HA -0.191 4.146 4.340 -0.004 0.000 0.205 507 Q C 2.098 178.313 176.000 0.359 0.000 0.980 507 Q CA 1.569 57.526 55.803 0.258 0.000 0.862 507 Q CB -0.212 28.676 28.738 0.249 0.000 0.905 507 Q HN 0.613 nan 8.270 nan 0.000 0.429 508 A N 0.270 123.330 122.820 0.399 0.000 2.255 508 A HA -0.087 4.230 4.320 -0.004 0.000 0.206 508 A C 0.167 177.856 177.584 0.175 0.000 1.193 508 A CA 0.208 52.441 52.037 0.326 0.000 0.794 508 A CB -0.220 18.982 19.000 0.337 0.000 0.794 508 A HN 0.457 nan 8.150 nan 0.000 0.481 509 Q N -1.217 118.682 119.800 0.165 0.000 2.435 509 Q HA -0.146 4.191 4.340 -0.004 0.000 0.312 509 Q C -2.147 173.849 176.000 -0.007 0.000 1.333 509 Q CA 0.432 56.215 55.803 -0.034 0.000 0.883 509 Q CB -1.762 26.846 28.738 -0.216 0.000 1.170 509 Q HN 0.598 nan 8.270 nan 0.000 0.443 510 P HA -0.071 nan 4.420 nan 0.000 0.268 510 P C -0.022 177.388 177.300 0.183 0.000 1.208 510 P CA 0.716 63.904 63.100 0.148 0.000 0.777 510 P CB 0.608 32.406 31.700 0.162 0.000 0.875 511 D N -0.939 119.529 120.400 0.115 0.000 2.520 511 D HA 0.105 4.743 4.640 -0.004 0.000 0.223 511 D C -0.062 176.239 176.300 0.002 0.000 1.186 511 D CA 0.080 54.121 54.000 0.069 0.000 0.821 511 D CB 0.256 41.079 40.800 0.038 0.000 1.072 511 D HN 0.342 nan 8.370 nan 0.000 0.518 512 Q N -0.246 119.582 119.800 0.047 0.000 2.353 512 Q HA 0.649 4.987 4.340 -0.004 0.000 0.275 512 Q C -1.612 174.441 176.000 0.088 0.000 1.029 512 Q CA -0.749 55.075 55.803 0.036 0.000 0.848 512 Q CB 2.710 31.470 28.738 0.036 0.000 1.390 512 Q HN 0.027 nan 8.270 nan 0.000 0.401 513 S N -0.139 115.609 115.700 0.081 0.000 2.570 513 S HA 0.187 4.655 4.470 -0.004 0.000 0.270 513 S C -0.267 174.382 174.600 0.080 0.000 1.149 513 S CA -0.477 57.813 58.200 0.150 0.000 0.837 513 S CB 1.266 64.604 63.200 0.229 0.000 1.124 513 S HN 0.790 nan 8.310 nan 0.000 0.465 514 E N 0.778 121.021 120.200 0.072 0.000 2.371 514 E HA 0.129 4.476 4.350 -0.004 0.000 0.194 514 E C 0.459 177.090 176.600 0.052 0.000 1.012 514 E CA 0.224 56.644 56.400 0.034 0.000 0.860 514 E CB 0.084 29.786 29.700 0.004 0.000 0.811 514 E HN 0.256 nan 8.360 nan 0.000 0.502 515 S N 0.861 116.621 115.700 0.101 0.000 2.439 515 S HA 0.052 4.520 4.470 -0.004 0.000 0.282 515 S C 0.751 175.365 174.600 0.024 0.000 1.170 515 S CA -0.484 57.767 58.200 0.086 0.000 1.054 515 S CB 1.227 64.520 63.200 0.155 0.000 0.956 515 S HN 0.299 nan 8.310 nan 0.000 0.490 516 E N 4.886 125.084 120.200 -0.004 0.000 2.097 516 E HA -0.160 4.187 4.350 -0.004 0.000 0.196 516 E C 1.608 178.149 176.600 -0.098 0.000 1.000 516 E CA 1.621 57.996 56.400 -0.042 0.000 0.804 516 E CB -0.306 29.374 29.700 -0.033 0.000 0.740 516 E HN 0.813 nan 8.360 nan 0.000 0.454 517 L N -0.369 120.795 121.223 -0.098 0.000 1.970 517 L HA -0.200 4.137 4.340 -0.004 0.000 0.212 517 L C 2.320 179.061 176.870 -0.216 0.000 1.071 517 L CA 1.649 56.380 54.840 -0.182 0.000 0.751 517 L CB -0.449 41.560 42.059 -0.084 0.000 0.889 517 L HN 0.148 nan 8.230 nan 0.000 0.432 518 V N 0.327 120.170 119.914 -0.118 0.000 2.453 518 V HA -0.337 3.780 4.120 -0.004 0.000 0.252 518 V C 2.019 178.038 176.094 -0.125 0.000 1.068 518 V CA 2.311 64.534 62.300 -0.129 0.000 1.070 518 V CB -0.958 30.788 31.823 -0.127 0.000 0.664 518 V HN 0.540 nan 8.190 nan 0.000 0.461 519 N N -0.576 118.060 118.700 -0.107 0.000 2.188 519 N HA -0.158 4.580 4.740 -0.004 0.000 0.184 519 N C 1.926 177.343 175.510 -0.154 0.000 1.018 519 N CA 0.942 53.931 53.050 -0.102 0.000 0.858 519 N CB -0.202 38.239 38.487 -0.078 0.000 0.989 519 N HN 0.421 nan 8.380 nan 0.000 0.426 520 Q N 0.689 120.331 119.800 -0.264 0.000 2.030 520 Q HA -0.096 4.242 4.340 -0.004 0.000 0.204 520 Q C 2.210 178.040 176.000 -0.284 0.000 0.986 520 Q CA 1.141 56.706 55.803 -0.397 0.000 0.843 520 Q CB -0.543 27.591 28.738 -1.006 0.000 0.904 520 Q HN 0.495 nan 8.270 nan 0.000 0.420 521 I N 0.384 120.773 120.570 -0.303 0.000 2.163 521 I HA -0.305 3.863 4.170 -0.004 0.000 0.243 521 I C 2.326 178.360 176.117 -0.140 0.000 1.085 521 I CA 1.105 62.330 61.300 -0.126 0.000 1.347 521 I CB -0.374 37.552 38.000 -0.123 0.000 1.044 521 I HN 0.126 nan 8.210 nan 0.000 0.408 522 I N 0.511 120.997 120.570 -0.140 0.000 2.142 522 I HA -0.312 3.855 4.170 -0.004 0.000 0.240 522 I C 2.685 178.734 176.117 -0.113 0.000 1.078 522 I CA 1.614 62.837 61.300 -0.129 0.000 1.343 522 I CB -0.476 37.516 38.000 -0.013 0.000 1.046 522 I HN 0.285 nan 8.210 nan 0.000 0.405 523 E N 0.654 120.806 120.200 -0.080 0.000 2.097 523 E HA -0.350 3.998 4.350 -0.004 0.000 0.196 523 E C 2.181 178.763 176.600 -0.029 0.000 1.000 523 E CA 1.681 58.050 56.400 -0.051 0.000 0.804 523 E CB -0.001 29.672 29.700 -0.045 0.000 0.740 523 E HN 0.337 nan 8.360 nan 0.000 0.454 524 Q N 0.403 120.192 119.800 -0.019 0.000 2.083 524 Q HA -0.042 4.295 4.340 -0.004 0.000 0.198 524 Q C 2.184 178.138 176.000 -0.076 0.000 0.969 524 Q CA 1.220 57.020 55.803 -0.004 0.000 0.838 524 Q CB -0.131 28.657 28.738 0.083 0.000 0.900 524 Q HN 0.393 nan 8.270 nan 0.000 0.436 525 L N -0.413 120.702 121.223 -0.180 0.000 2.141 525 L HA -0.130 4.207 4.340 -0.004 0.000 0.209 525 L C 2.111 178.872 176.870 -0.183 0.000 1.094 525 L CA 0.786 55.437 54.840 -0.315 0.000 0.763 525 L CB -0.335 41.254 42.059 -0.784 0.000 0.908 525 L HN 0.273 nan 8.230 nan 0.000 0.437 526 I N -0.507 120.024 120.570 -0.066 0.000 2.315 526 I HA -0.246 3.922 4.170 -0.004 0.000 0.248 526 I C 2.408 178.577 176.117 0.087 0.000 1.117 526 I CA 0.924 62.294 61.300 0.116 0.000 1.404 526 I CB -0.282 37.813 38.000 0.159 0.000 1.071 526 I HN 0.195 nan 8.210 nan 0.000 0.419 527 K N 1.075 121.496 120.400 0.034 0.000 2.097 527 K HA -0.040 4.278 4.320 -0.004 0.000 0.206 527 K C 0.886 177.500 176.600 0.023 0.000 1.049 527 K CA 0.834 57.139 56.287 0.030 0.000 0.933 527 K CB -0.442 32.065 32.500 0.012 0.000 0.717 527 K HN 0.214 nan 8.250 nan 0.000 0.442 528 K N 1.122 121.524 120.400 0.003 0.000 2.285 528 K HA -0.070 4.248 4.320 -0.004 0.000 0.255 528 K C 1.283 177.902 176.600 0.031 0.000 1.000 528 K CA 0.387 56.675 56.287 0.003 0.000 0.887 528 K CB 0.460 32.946 32.500 -0.023 0.000 0.997 528 K HN 0.199 nan 8.250 nan 0.000 0.510 529 E N 0.302 120.519 120.200 0.029 0.000 2.332 529 E HA 0.043 4.390 4.350 -0.004 0.000 0.202 529 E C -0.485 176.144 176.600 0.047 0.000 0.877 529 E CA 0.399 56.823 56.400 0.040 0.000 0.979 529 E CB 0.640 30.358 29.700 0.030 0.000 0.969 529 E HN 0.316 nan 8.360 nan 0.000 0.495 530 K N 0.564 120.988 120.400 0.041 0.000 2.535 530 K HA 0.419 4.736 4.320 -0.004 0.000 0.251 530 K C -1.822 174.809 176.600 0.051 0.000 0.942 530 K CA -0.589 55.730 56.287 0.053 0.000 0.798 530 K CB 2.915 35.443 32.500 0.047 0.000 1.267 530 K HN -0.143 nan 8.250 nan 0.000 0.434 531 V N 3.357 123.315 119.914 0.073 0.000 2.569 531 V HA 0.302 4.419 4.120 -0.004 0.000 0.301 531 V C -1.511 174.659 176.094 0.126 0.000 1.044 531 V CA -0.949 61.388 62.300 0.061 0.000 0.874 531 V CB 1.448 33.272 31.823 0.002 0.000 1.002 531 V HN 0.706 nan 8.190 nan 0.000 0.424 532 Y N 5.724 126.023 120.300 -0.002 0.000 2.352 532 Y HA 0.809 5.357 4.550 -0.004 0.000 0.339 532 Y C -1.053 174.844 175.900 -0.005 0.000 0.992 532 Y CA -1.087 57.017 58.100 0.006 0.000 1.100 532 Y CB 1.816 40.278 38.460 0.003 0.000 1.192 532 Y HN 0.612 nan 8.280 nan 0.000 0.458 533 L N 6.168 127.017 121.223 -0.622 0.000 2.349 533 L HA 0.920 5.258 4.340 -0.004 0.000 0.278 533 L C -1.263 175.255 176.870 -0.588 0.000 0.996 533 L CA -0.397 54.182 54.840 -0.435 0.000 0.825 533 L CB 1.189 43.127 42.059 -0.202 0.000 1.243 533 L HN 0.752 nan 8.230 nan 0.000 0.412 534 A N 3.966 126.576 122.820 -0.350 0.000 2.384 534 A HA 0.790 5.107 4.320 -0.004 0.000 0.312 534 A C -2.062 175.531 177.584 0.015 0.000 1.113 534 A CA -0.572 51.364 52.037 -0.167 0.000 0.779 534 A CB 1.032 20.004 19.000 -0.046 0.000 1.307 534 A HN 0.815 nan 8.150 nan 0.000 0.436 535 W N 1.143 122.386 121.300 -0.095 0.000 2.761 535 W HA 0.609 5.267 4.660 -0.004 0.000 0.340 535 W C -1.046 175.457 176.519 -0.026 0.000 1.072 535 W CA -0.482 56.827 57.345 -0.060 0.000 1.215 535 W CB 1.947 31.369 29.460 -0.063 0.000 1.420 535 W HN 0.930 nan 8.180 nan 0.000 0.519 536 V N 3.019 122.222 119.914 -1.185 0.000 3.007 536 V HA 0.722 4.839 4.120 -0.004 0.000 0.311 536 V C -2.654 172.289 176.094 -1.918 0.000 1.120 536 V CA -2.881 58.723 62.300 -1.159 0.000 0.980 536 V CB 1.724 33.260 31.823 -0.478 0.000 1.033 536 V HN 0.518 nan 8.190 nan 0.000 0.429 537 P HA 0.355 nan 4.420 nan 0.000 0.271 537 P C -0.085 176.972 177.300 -0.404 0.000 1.216 537 P CA 0.395 63.090 63.100 -0.675 0.000 0.771 537 P CB 1.154 32.753 31.700 -0.169 0.000 0.864 538 A N 3.428 126.066 122.820 -0.303 0.000 2.313 538 A HA 0.296 4.614 4.320 -0.004 0.000 0.261 538 A C 0.427 177.823 177.584 -0.312 0.000 1.090 538 A CA -0.210 51.593 52.037 -0.391 0.000 0.807 538 A CB -0.619 18.041 19.000 -0.566 0.000 1.055 538 A HN 0.798 nan 8.150 nan 0.000 0.492 539 H N -1.037 118.018 119.070 -0.025 0.000 2.826 539 H HA -0.093 4.461 4.556 -0.004 0.000 0.306 539 H C -0.518 174.799 175.328 -0.018 0.000 1.235 539 H CA 1.258 57.298 56.048 -0.013 0.000 1.150 539 H CB -1.803 27.961 29.762 0.002 0.000 1.409 539 H HN 0.591 nan 8.280 nan 0.000 0.420 540 K N -0.289 120.126 120.400 0.026 0.000 2.395 540 K HA 0.495 4.813 4.320 -0.004 0.000 0.247 540 K C 1.244 177.841 176.600 -0.005 0.000 0.973 540 K CA -0.352 55.941 56.287 0.009 0.000 0.828 540 K CB 1.431 33.918 32.500 -0.022 0.000 1.272 540 K HN 0.177 nan 8.250 nan 0.000 0.439 541 G N 1.405 110.203 108.800 -0.004 0.000 3.324 541 G HA2 0.129 4.087 3.960 -0.004 0.000 0.232 541 G HA3 0.129 4.087 3.960 -0.004 0.000 0.232 541 G C 0.050 174.937 174.900 -0.021 0.000 1.213 541 G CA -0.042 45.051 45.100 -0.011 0.000 1.637 541 G HN 0.383 nan 8.290 nan 0.000 0.572 542 I N 1.826 122.378 120.570 -0.030 0.000 2.291 542 I HA 0.230 4.398 4.170 -0.004 0.000 0.290 542 I C 1.278 177.364 176.117 -0.051 0.000 1.050 542 I CA -0.809 60.472 61.300 -0.031 0.000 1.245 542 I CB 1.112 39.090 38.000 -0.037 0.000 1.405 542 I HN 0.149 nan 8.210 nan 0.000 0.478 543 G N 4.031 112.787 108.800 -0.072 0.000 2.224 543 G HA2 0.307 4.265 3.960 -0.004 0.000 0.239 543 G HA3 0.307 4.265 3.960 -0.004 0.000 0.239 543 G C 0.920 175.620 174.900 -0.333 0.000 1.240 543 G CA 0.592 45.596 45.100 -0.160 0.000 0.896 543 G HN 1.071 nan 8.290 nan 0.000 0.496 544 G N 2.467 110.991 108.800 -0.459 0.000 5.005 544 G HA2 -0.393 3.564 3.960 -0.004 0.000 0.251 544 G HA3 -0.393 3.564 3.960 -0.004 0.000 0.251 544 G C 1.628 176.408 174.900 -0.199 0.000 1.536 544 G CA 0.920 45.553 45.100 -0.778 0.000 1.060 544 G HN 0.935 nan 8.290 nan 0.000 0.683 545 N N 1.865 120.583 118.700 0.029 0.000 2.094 545 N HA -0.164 4.573 4.740 -0.004 0.000 0.191 545 N C 1.982 177.482 175.510 -0.017 0.000 1.023 545 N CA 2.321 55.400 53.050 0.048 0.000 0.857 545 N CB -0.288 38.201 38.487 0.003 0.000 1.013 545 N HN 0.754 nan 8.380 nan 0.000 0.426 546 E N 0.071 120.245 120.200 -0.043 0.000 2.160 546 E HA -0.216 4.131 4.350 -0.004 0.000 0.195 546 E C 1.829 178.412 176.600 -0.029 0.000 0.991 546 E CA 1.251 57.632 56.400 -0.032 0.000 0.810 546 E CB 0.092 29.768 29.700 -0.040 0.000 0.742 546 E HN 0.599 nan 8.360 nan 0.000 0.466 547 Q N -0.365 119.404 119.800 -0.051 0.000 2.134 547 Q HA -0.055 4.283 4.340 -0.004 0.000 0.195 547 Q C 2.378 178.366 176.000 -0.019 0.000 0.958 547 Q CA 1.266 57.042 55.803 -0.045 0.000 0.840 547 Q CB 0.228 28.919 28.738 -0.080 0.000 0.918 547 Q HN 0.220 nan 8.270 nan 0.000 0.467 548 V N 1.290 121.205 119.914 0.001 0.000 2.490 548 V HA -0.236 3.882 4.120 -0.004 0.000 0.250 548 V C 1.893 178.001 176.094 0.023 0.000 1.061 548 V CA 1.802 64.119 62.300 0.028 0.000 1.064 548 V CB -0.642 31.230 31.823 0.082 0.000 0.670 548 V HN 0.344 nan 8.190 nan 0.000 0.461 549 D N 0.162 120.574 120.400 0.020 0.000 2.309 549 D HA -0.142 4.495 4.640 -0.004 0.000 0.212 549 D C 2.034 178.350 176.300 0.028 0.000 0.968 549 D CA 0.815 54.832 54.000 0.028 0.000 0.882 549 D CB 0.190 41.010 40.800 0.033 0.000 0.918 549 D HN 0.357 nan 8.370 nan 0.000 0.503 550 K N 0.451 120.858 120.400 0.013 0.000 2.020 550 K HA -0.026 4.292 4.320 -0.004 0.000 0.206 550 K C 2.435 179.036 176.600 0.002 0.000 1.038 550 K CA 0.397 56.688 56.287 0.006 0.000 0.947 550 K CB -1.009 31.488 32.500 -0.004 0.000 0.744 550 K HN 0.290 nan 8.250 nan 0.000 0.442 551 L N -0.597 120.622 121.223 -0.006 0.000 2.131 551 L HA -0.059 4.279 4.340 -0.004 0.000 0.210 551 L C 2.091 178.956 176.870 -0.008 0.000 1.092 551 L CA 1.089 55.921 54.840 -0.014 0.000 0.759 551 L CB -0.867 41.174 42.059 -0.030 0.000 0.903 551 L HN -0.231 nan 8.230 nan 0.000 0.435 552 V N -0.462 119.453 119.914 0.002 0.000 2.591 552 V HA -0.147 3.971 4.120 -0.004 0.000 0.249 552 V C 2.748 178.853 176.094 0.019 0.000 1.053 552 V CA 1.748 64.055 62.300 0.012 0.000 1.068 552 V CB 0.082 31.920 31.823 0.024 0.000 0.689 552 V HN 0.596 nan 8.190 nan 0.000 0.462 553 S N -0.330 115.383 115.700 0.021 0.000 2.446 553 S HA 0.211 4.679 4.470 -0.004 0.000 0.225 553 S C 1.257 175.867 174.600 0.016 0.000 1.016 553 S CA 0.487 58.702 58.200 0.026 0.000 0.943 553 S CB -0.259 62.962 63.200 0.035 0.000 0.786 553 S HN 0.561 nan 8.310 nan 0.000 0.508 554 A N 0.348 123.173 122.820 0.009 0.000 2.524 554 A HA 0.476 4.793 4.320 -0.004 0.000 0.250 554 A C 1.462 179.048 177.584 0.003 0.000 1.078 554 A CA 0.464 52.503 52.037 0.004 0.000 0.761 554 A CB -0.994 18.005 19.000 -0.002 0.000 1.012 554 A HN 1.310 nan 8.150 nan 0.000 0.500 555 G N 1.468 110.270 108.800 0.003 0.000 2.179 555 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.260 555 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.260 555 G C 0.325 175.229 174.900 0.006 0.000 0.977 555 G CA 0.520 45.622 45.100 0.003 0.000 0.641 555 G HN 1.039 nan 8.290 nan 0.000 0.533 556 I N 0.243 120.818 120.570 0.009 0.000 3.426 556 I HA 0.250 4.418 4.170 -0.004 0.000 0.329 556 I C 0.536 176.661 176.117 0.014 0.000 1.553 556 I CA -0.924 60.383 61.300 0.012 0.000 1.019 556 I CB 0.378 38.387 38.000 0.016 0.000 1.376 556 I HN 0.002 nan 8.210 nan 0.000 0.525 557 R N 1.736 122.243 120.500 0.011 0.000 2.974 557 R HA -0.208 4.130 4.340 -0.004 0.000 0.258 557 R C -0.210 176.098 176.300 0.014 0.000 0.892 557 R CA 1.247 57.352 56.100 0.009 0.000 0.664 557 R CB -2.031 28.273 30.300 0.007 0.000 1.478 557 R HN 0.654 nan 8.270 nan 0.000 0.498 558 K N 0.000 120.410 120.400 0.017 0.000 2.780 558 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 558 K CA 0.000 nan 56.287 nan 0.000 0.838 558 K CB 0.000 nan 32.500 nan 0.000 1.064 558 K HN 0.000 nan 8.250 nan 0.000 0.543