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 3klg_1_E DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE LEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKNSTR WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLYTPDQK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDICKL VGKLNWASQI YPGIKVRQLS 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 KGRQKVVPLT NTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DKSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE LVSA 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 0.090 0.000 1.155 1 P CA 0.000 63.136 63.100 0.059 0.000 0.800 1 P CB 0.000 31.730 31.700 0.051 0.000 0.726 2 I N 1.083 121.705 120.570 0.086 0.000 3.976 2 I HA 0.150 4.317 4.170 -0.004 0.000 0.337 2 I C 0.646 176.831 176.117 0.113 0.000 1.359 2 I CA 0.352 61.718 61.300 0.111 0.000 1.098 2 I CB -0.230 37.831 38.000 0.102 0.000 1.027 2 I HN 0.113 nan 8.210 nan 0.000 0.394 3 S N 0.058 115.818 115.700 0.099 0.000 2.327 3 S HA 0.467 4.934 4.470 -0.004 0.000 0.203 3 S C -1.830 172.834 174.600 0.107 0.000 1.326 3 S CA -0.639 57.620 58.200 0.098 0.000 1.248 3 S CB 0.788 64.031 63.200 0.072 0.000 1.199 3 S HN 0.025 nan 8.310 nan 0.000 0.422 4 P HA 0.332 nan 4.420 nan 0.000 0.214 4 P C 0.153 177.630 177.300 0.294 0.000 1.163 4 P CA 0.198 63.413 63.100 0.192 0.000 0.881 4 P CB 0.095 31.953 31.700 0.264 0.000 0.775 5 I N -0.760 119.995 120.570 0.308 0.000 3.110 5 I HA 0.153 4.320 4.170 -0.004 0.000 0.314 5 I C 0.727 176.951 176.117 0.178 0.000 1.020 5 I CA -0.782 60.689 61.300 0.285 0.000 1.169 5 I CB 0.243 38.334 38.000 0.152 0.000 1.437 5 I HN -0.175 nan 8.210 nan 0.000 0.595 6 E N 0.963 121.247 120.200 0.140 0.000 2.343 6 E HA 0.221 4.568 4.350 -0.004 0.000 0.269 6 E C -0.498 176.152 176.600 0.084 0.000 1.047 6 E CA -0.402 56.059 56.400 0.103 0.000 0.874 6 E CB 0.822 30.574 29.700 0.087 0.000 1.033 6 E HN 0.670 nan 8.360 nan 0.000 0.409 7 T N -1.283 113.319 114.554 0.079 0.000 2.832 7 T HA 0.243 4.591 4.350 -0.004 0.000 0.296 7 T C 0.133 174.871 174.700 0.064 0.000 0.968 7 T CA -0.927 61.218 62.100 0.075 0.000 1.107 7 T CB 0.643 69.555 68.868 0.074 0.000 0.916 7 T HN 0.077 nan 8.240 nan 0.000 0.517 8 V N 6.934 126.888 119.914 0.067 0.000 2.455 8 V HA 0.270 4.388 4.120 -0.004 0.000 0.273 8 V C -1.576 174.554 176.094 0.060 0.000 1.045 8 V CA -1.762 60.579 62.300 0.068 0.000 0.976 8 V CB 0.403 32.279 31.823 0.089 0.000 0.993 8 V HN 0.851 nan 8.190 nan 0.000 0.475 9 P HA 0.097 nan 4.420 nan 0.000 0.264 9 P C -0.608 176.695 177.300 0.005 0.000 1.236 9 P CA 0.292 63.407 63.100 0.024 0.000 0.811 9 P CB 0.646 32.362 31.700 0.027 0.000 0.840 10 V N 5.480 125.349 119.914 -0.076 0.000 2.483 10 V HA 0.372 4.490 4.120 -0.004 0.000 0.295 10 V C 0.555 176.528 176.094 -0.202 0.000 1.035 10 V CA -0.410 61.795 62.300 -0.157 0.000 0.896 10 V CB 1.885 33.508 31.823 -0.334 0.000 0.986 10 V HN 0.437 nan 8.190 nan 0.000 0.447 11 K N 3.758 124.088 120.400 -0.117 0.000 2.395 11 K HA 0.694 5.012 4.320 -0.004 0.000 0.247 11 K C -1.266 175.341 176.600 0.012 0.000 0.973 11 K CA -0.827 55.450 56.287 -0.015 0.000 0.828 11 K CB 2.438 34.927 32.500 -0.019 0.000 1.272 11 K HN 0.430 nan 8.250 nan 0.000 0.439 12 L N 1.948 123.195 121.223 0.040 0.000 2.375 12 L HA 0.283 4.620 4.340 -0.004 0.000 0.271 12 L C 0.239 177.091 176.870 -0.030 0.000 1.107 12 L CA -0.574 54.263 54.840 -0.004 0.000 0.806 12 L CB 0.568 42.547 42.059 -0.133 0.000 1.146 12 L HN 0.384 nan 8.230 nan 0.000 0.447 13 K N 3.759 124.141 120.400 -0.031 0.000 2.453 13 K HA 0.049 4.367 4.320 -0.004 0.000 0.280 13 K C -2.087 174.500 176.600 -0.023 0.000 1.045 13 K CA -1.246 55.022 56.287 -0.032 0.000 1.059 13 K CB 0.010 32.496 32.500 -0.023 0.000 0.901 13 K HN 0.322 nan 8.250 nan 0.000 0.475 14 P HA -0.140 nan 4.420 nan 0.000 0.256 14 P C 0.602 177.902 177.300 0.000 0.000 1.173 14 P CA 0.859 63.955 63.100 -0.007 0.000 0.768 14 P CB 0.659 32.355 31.700 -0.007 0.000 0.758 15 G N 2.487 111.291 108.800 0.006 0.000 2.391 15 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.204 15 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.204 15 G C 0.095 175.004 174.900 0.016 0.000 1.012 15 G CA -0.399 44.709 45.100 0.013 0.000 0.651 15 G HN 0.428 nan 8.290 nan 0.000 0.494 16 M N 1.154 120.758 119.600 0.006 0.000 2.444 16 M HA 0.555 5.033 4.480 -0.004 0.000 0.319 16 M C 0.494 176.791 176.300 -0.004 0.000 1.183 16 M CA -0.689 54.615 55.300 0.007 0.000 1.032 16 M CB 1.152 33.752 32.600 0.000 0.000 1.569 16 M HN 0.246 nan 8.290 nan 0.000 0.468 17 D N 0.174 120.586 120.400 0.021 0.000 2.350 17 D HA 0.595 5.233 4.640 -0.004 0.000 0.272 17 D C -0.090 176.174 176.300 -0.060 0.000 1.204 17 D CA 0.015 54.045 54.000 0.051 0.000 1.124 17 D CB 1.034 41.934 40.800 0.166 0.000 1.189 17 D HN 0.647 nan 8.370 nan 0.000 0.556 18 G N -0.781 108.059 108.800 0.066 0.000 3.013 18 G HA2 0.552 4.510 3.960 -0.004 0.000 0.278 18 G HA3 0.552 4.510 3.960 -0.004 0.000 0.278 18 G C -2.588 172.386 174.900 0.123 0.000 1.353 18 G CA -0.978 44.032 45.100 -0.151 0.000 1.043 18 G HN 0.322 nan 8.290 nan 0.000 0.523 19 P HA 0.285 nan 4.420 nan 0.000 0.282 19 P C -1.012 176.467 177.300 0.298 0.000 1.274 19 P CA -0.033 63.186 63.100 0.198 0.000 0.770 19 P CB 1.201 33.010 31.700 0.181 0.000 0.867 20 K N 2.335 122.860 120.400 0.209 0.000 3.163 20 K HA 0.325 4.643 4.320 -0.004 0.000 0.186 20 K C -0.593 176.065 176.600 0.096 0.000 1.111 20 K CA -0.516 55.861 56.287 0.151 0.000 0.918 20 K CB 1.365 33.936 32.500 0.117 0.000 1.059 20 K HN 0.222 nan 8.250 nan 0.000 0.558 21 V N 1.125 121.092 119.914 0.087 0.000 2.448 21 V HA 0.305 4.422 4.120 -0.004 0.000 0.295 21 V C -0.587 175.524 176.094 0.029 0.000 1.025 21 V CA -0.798 61.540 62.300 0.064 0.000 0.859 21 V CB 1.097 32.964 31.823 0.073 0.000 0.988 21 V HN 0.343 nan 8.190 nan 0.000 0.431 22 K N 4.353 124.773 120.400 0.033 0.000 2.469 22 K HA 0.152 4.469 4.320 -0.004 0.000 0.274 22 K C -0.021 176.565 176.600 -0.024 0.000 0.983 22 K CA -0.155 56.141 56.287 0.014 0.000 0.974 22 K CB 0.353 32.875 32.500 0.038 0.000 0.913 22 K HN 0.642 nan 8.250 nan 0.000 0.493 23 Q N 2.887 122.648 119.800 -0.065 0.000 2.288 23 Q HA 0.039 4.377 4.340 -0.004 0.000 0.258 23 Q C -1.047 174.929 176.000 -0.040 0.000 0.957 23 Q CA -0.248 55.453 55.803 -0.170 0.000 0.919 23 Q CB 0.512 29.168 28.738 -0.138 0.000 1.185 23 Q HN 0.448 nan 8.270 nan 0.000 0.408 24 W N 5.133 126.471 121.300 0.062 0.000 2.237 24 W HA 0.510 5.168 4.660 -0.004 0.000 0.335 24 W C -2.235 174.315 176.519 0.052 0.000 1.230 24 W CA -2.659 54.718 57.345 0.053 0.000 1.253 24 W CB -1.005 28.487 29.460 0.053 0.000 1.129 24 W HN 0.431 nan 8.180 nan 0.000 0.590 25 P HA 0.052 nan 4.420 nan 0.000 0.265 25 P C -0.709 176.775 177.300 0.307 0.000 1.187 25 P CA 0.354 63.598 63.100 0.239 0.000 0.766 25 P CB 0.969 32.754 31.700 0.142 0.000 0.820 26 L N 1.175 122.529 121.223 0.218 0.000 2.301 26 L HA 0.395 4.733 4.340 -0.004 0.000 0.264 26 L C 0.731 177.681 176.870 0.134 0.000 1.016 26 L CA -0.945 54.025 54.840 0.215 0.000 0.821 26 L CB 1.673 43.860 42.059 0.214 0.000 1.346 26 L HN 0.239 nan 8.230 nan 0.000 0.429 27 T N 0.237 114.871 114.554 0.132 0.000 2.940 27 T HA -0.003 4.345 4.350 -0.004 0.000 0.309 27 T C 0.998 175.744 174.700 0.075 0.000 1.056 27 T CA -0.421 61.738 62.100 0.098 0.000 1.137 27 T CB 0.739 69.680 68.868 0.121 0.000 0.976 27 T HN 0.495 nan 8.240 nan 0.000 0.547 28 E N 1.753 121.984 120.200 0.052 0.000 2.204 28 E HA -0.150 4.198 4.350 -0.004 0.000 0.195 28 E C 1.912 178.518 176.600 0.010 0.000 0.990 28 E CA 0.770 57.187 56.400 0.028 0.000 0.821 28 E CB 0.040 29.753 29.700 0.022 0.000 0.750 28 E HN 0.631 nan 8.360 nan 0.000 0.477 29 E N 1.274 121.487 120.200 0.022 0.000 2.112 29 E HA -0.079 4.269 4.350 -0.004 0.000 0.190 29 E C 1.746 178.290 176.600 -0.093 0.000 0.979 29 E CA 0.557 56.953 56.400 -0.007 0.000 0.814 29 E CB 0.176 29.907 29.700 0.052 0.000 0.762 29 E HN 0.196 nan 8.360 nan 0.000 0.460 30 K N 0.421 120.798 120.400 -0.038 0.000 2.057 30 K HA -0.094 4.224 4.320 -0.004 0.000 0.207 30 K C 2.332 178.827 176.600 -0.175 0.000 1.049 30 K CA 1.411 57.611 56.287 -0.145 0.000 0.931 30 K CB -0.199 32.389 32.500 0.146 0.000 0.714 30 K HN 0.166 nan 8.250 nan 0.000 0.440 31 I N 1.102 121.636 120.570 -0.060 0.000 2.208 31 I HA -0.282 3.885 4.170 -0.004 0.000 0.245 31 I C 2.288 178.346 176.117 -0.098 0.000 1.097 31 I CA 1.188 62.459 61.300 -0.048 0.000 1.363 31 I CB -0.228 37.765 38.000 -0.011 0.000 1.051 31 I HN 0.047 nan 8.210 nan 0.000 0.413 32 K N 1.276 121.606 120.400 -0.118 0.000 2.439 32 K HA 0.042 4.360 4.320 -0.004 0.000 0.197 32 K C 1.476 177.958 176.600 -0.197 0.000 1.041 32 K CA 0.919 57.132 56.287 -0.124 0.000 0.970 32 K CB 0.053 32.497 32.500 -0.094 0.000 0.773 32 K HN 0.315 nan 8.250 nan 0.000 0.479 33 A N -0.534 122.084 122.820 -0.336 0.000 2.390 33 A HA 0.249 4.567 4.320 -0.004 0.000 0.232 33 A C 1.446 178.762 177.584 -0.448 0.000 1.233 33 A CA -0.231 51.489 52.037 -0.528 0.000 0.907 33 A CB -0.054 18.302 19.000 -1.074 0.000 0.967 33 A HN 0.323 nan 8.150 nan 0.000 0.512 34 L N -1.343 119.724 121.223 -0.260 0.000 2.433 34 L HA 0.116 4.454 4.340 -0.004 0.000 0.200 34 L C 1.955 178.795 176.870 -0.050 0.000 1.059 34 L CA 0.621 55.392 54.840 -0.115 0.000 0.835 34 L CB 0.302 42.334 42.059 -0.044 0.000 1.076 34 L HN 0.093 nan 8.230 nan 0.000 0.481 35 V N 0.156 120.040 119.914 -0.050 0.000 2.594 35 V HA -0.263 3.854 4.120 -0.004 0.000 0.253 35 V C 2.247 178.323 176.094 -0.030 0.000 1.069 35 V CA 1.958 64.247 62.300 -0.019 0.000 1.082 35 V CB -0.511 31.296 31.823 -0.027 0.000 0.680 35 V HN 0.495 nan 8.190 nan 0.000 0.469 36 E N -0.256 119.903 120.200 -0.067 0.000 2.347 36 E HA -0.156 4.192 4.350 -0.004 0.000 0.196 36 E C 1.938 178.503 176.600 -0.059 0.000 1.008 36 E CA 0.807 57.166 56.400 -0.067 0.000 0.852 36 E CB 0.162 29.805 29.700 -0.095 0.000 0.783 36 E HN 0.488 nan 8.360 nan 0.000 0.505 37 I N 0.039 120.576 120.570 -0.055 0.000 2.731 37 I HA -0.131 4.037 4.170 -0.004 0.000 0.260 37 I C 2.233 178.320 176.117 -0.050 0.000 1.138 37 I CA 0.371 61.642 61.300 -0.049 0.000 1.461 37 I CB -1.125 36.858 38.000 -0.028 0.000 1.128 37 I HN 0.268 nan 8.210 nan 0.000 0.438 38 C N 1.268 120.564 119.300 -0.006 0.000 2.422 38 C HA -0.136 4.322 4.460 -0.004 0.000 0.279 38 C C 3.023 177.971 174.990 -0.070 0.000 1.305 38 C CA 1.678 60.706 59.018 0.016 0.000 1.757 38 C CB -1.328 26.498 27.740 0.143 0.000 1.962 38 C HN 0.628 nan 8.230 nan 0.000 0.499 39 T N -1.278 113.248 114.554 -0.047 0.000 2.904 39 T HA -0.099 4.248 4.350 -0.004 0.000 0.267 39 T C 1.612 176.252 174.700 -0.100 0.000 1.059 39 T CA 1.124 63.180 62.100 -0.073 0.000 1.137 39 T CB -0.296 68.553 68.868 -0.032 0.000 0.879 39 T HN 0.446 nan 8.240 nan 0.000 0.467 40 E N 1.063 121.211 120.200 -0.087 0.000 2.150 40 E HA 0.063 4.411 4.350 -0.004 0.000 0.193 40 E C 2.182 178.713 176.600 -0.114 0.000 0.985 40 E CA 0.596 56.944 56.400 -0.087 0.000 0.814 40 E CB -0.201 29.455 29.700 -0.074 0.000 0.752 40 E HN 0.557 nan 8.360 nan 0.000 0.466 41 L N 0.546 121.680 121.223 -0.148 0.000 2.095 41 L HA -0.114 4.224 4.340 -0.004 0.000 0.204 41 L C 2.630 179.394 176.870 -0.177 0.000 1.080 41 L CA 1.135 55.870 54.840 -0.174 0.000 0.759 41 L CB -0.408 41.530 42.059 -0.203 0.000 0.914 41 L HN 0.117 nan 8.230 nan 0.000 0.439 42 E N 1.046 121.095 120.200 -0.251 0.000 2.204 42 E HA -0.291 4.057 4.350 -0.004 0.000 0.195 42 E C 2.132 178.624 176.600 -0.181 0.000 0.990 42 E CA 1.235 57.450 56.400 -0.309 0.000 0.821 42 E CB 0.036 29.428 29.700 -0.514 0.000 0.750 42 E HN 0.359 nan 8.360 nan 0.000 0.477 43 K N 0.532 120.851 120.400 -0.136 0.000 2.057 43 K HA -0.129 4.188 4.320 -0.004 0.000 0.206 43 K C 1.567 178.128 176.600 -0.066 0.000 1.050 43 K CA 1.528 57.763 56.287 -0.087 0.000 0.935 43 K CB 0.118 32.575 32.500 -0.071 0.000 0.715 43 K HN 0.163 nan 8.250 nan 0.000 0.439 44 E N -1.034 119.127 120.200 -0.065 0.000 2.489 44 E HA 0.043 4.391 4.350 -0.004 0.000 0.193 44 E C 0.565 177.154 176.600 -0.020 0.000 1.057 44 E CA 0.387 56.765 56.400 -0.035 0.000 0.866 44 E CB 0.478 30.160 29.700 -0.029 0.000 0.916 44 E HN 0.595 nan 8.360 nan 0.000 0.500 45 G N 1.873 110.649 108.800 -0.040 0.000 2.141 45 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.242 45 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.242 45 G C 0.989 175.894 174.900 0.008 0.000 0.982 45 G CA 0.379 45.467 45.100 -0.021 0.000 0.662 45 G HN 0.086 nan 8.290 nan 0.000 0.527 46 K N -0.290 120.112 120.400 0.003 0.000 2.217 46 K HA 0.222 4.540 4.320 -0.004 0.000 0.202 46 K C 1.412 178.049 176.600 0.062 0.000 1.051 46 K CA 1.107 57.438 56.287 0.074 0.000 0.952 46 K CB 0.293 32.823 32.500 0.050 0.000 0.736 46 K HN 0.638 nan 8.250 nan 0.000 0.453 47 I N -0.185 120.346 120.570 -0.065 0.000 3.074 47 I HA 0.207 4.375 4.170 -0.004 0.000 0.310 47 I C -0.681 175.326 176.117 -0.183 0.000 1.153 47 I CA -1.013 60.216 61.300 -0.117 0.000 0.993 47 I CB 2.303 40.163 38.000 -0.233 0.000 1.237 47 I HN -0.152 nan 8.210 nan 0.000 0.443 48 S N 1.366 116.988 115.700 -0.130 0.000 2.603 48 S HA 0.411 4.879 4.470 -0.004 0.000 0.274 48 S C -0.769 173.892 174.600 0.103 0.000 1.168 48 S CA -1.071 57.074 58.200 -0.093 0.000 0.963 48 S CB 1.812 64.997 63.200 -0.026 0.000 1.078 48 S HN 0.739 nan 8.310 nan 0.000 0.477 49 K N 2.626 123.209 120.400 0.304 0.000 2.285 49 K HA 0.506 4.824 4.320 -0.004 0.000 0.255 49 K C 0.162 176.831 176.600 0.114 0.000 1.000 49 K CA -0.361 56.206 56.287 0.468 0.000 0.887 49 K CB -0.005 32.739 32.500 0.406 0.000 0.997 49 K HN 0.804 nan 8.250 nan 0.000 0.510 50 I N -3.421 117.150 120.570 0.001 0.000 3.509 50 I HA 0.604 4.772 4.170 -0.004 0.000 0.311 50 I C 0.043 176.125 176.117 -0.057 0.000 1.178 50 I CA -1.622 59.662 61.300 -0.026 0.000 0.963 50 I CB 1.471 39.453 38.000 -0.030 0.000 1.352 50 I HN 0.718 nan 8.210 nan 0.000 0.482 51 G N -0.145 108.623 108.800 -0.053 0.000 2.753 51 G HA2 0.606 4.563 3.960 -0.004 0.000 0.285 51 G HA3 0.606 4.563 3.960 -0.004 0.000 0.285 51 G C -2.067 172.790 174.900 -0.071 0.000 1.344 51 G CA -1.143 43.922 45.100 -0.059 0.000 1.050 51 G HN 0.563 nan 8.290 nan 0.000 0.532 52 P HA -0.010 nan 4.420 nan 0.000 0.237 52 P C 0.886 178.139 177.300 -0.079 0.000 1.178 52 P CA 0.684 63.740 63.100 -0.074 0.000 0.766 52 P CB 0.442 32.104 31.700 -0.064 0.000 0.876 53 E N 0.577 120.734 120.200 -0.071 0.000 2.478 53 E HA -0.098 4.250 4.350 -0.004 0.000 0.198 53 E C 0.236 176.774 176.600 -0.103 0.000 1.046 53 E CA -0.014 56.341 56.400 -0.076 0.000 0.870 53 E CB -0.334 29.333 29.700 -0.056 0.000 0.818 53 E HN 0.193 nan 8.360 nan 0.000 0.527 54 N N 1.174 119.811 118.700 -0.105 0.000 2.500 54 N HA 0.095 4.833 4.740 -0.004 0.000 0.236 54 N C -2.045 173.349 175.510 -0.193 0.000 1.022 54 N CA -1.445 51.533 53.050 -0.121 0.000 0.935 54 N CB 1.233 39.693 38.487 -0.044 0.000 1.147 54 N HN -0.011 nan 8.380 nan 0.000 0.512 55 P HA 0.066 nan 4.420 nan 0.000 0.253 55 P C -1.129 175.919 177.300 -0.420 0.000 1.459 55 P CA 0.093 62.955 63.100 -0.398 0.000 0.908 55 P CB -0.056 31.390 31.700 -0.423 0.000 1.470 56 Y N 0.386 120.690 120.300 0.006 0.000 2.360 56 Y HA 0.591 5.139 4.550 -0.004 0.000 0.337 56 Y C 0.696 176.616 175.900 0.033 0.000 1.039 56 Y CA -1.028 57.096 58.100 0.040 0.000 1.109 56 Y CB 1.156 39.658 38.460 0.071 0.000 1.201 56 Y HN -0.119 nan 8.280 nan 0.000 0.458 57 N N 0.579 119.397 118.700 0.196 0.000 2.277 57 N HA 0.588 5.325 4.740 -0.004 0.000 0.286 57 N C -1.812 173.753 175.510 0.091 0.000 1.140 57 N CA -0.536 52.579 53.050 0.109 0.000 0.799 57 N CB 2.252 40.759 38.487 0.035 0.000 1.596 57 N HN 0.621 nan 8.380 nan 0.000 0.473 58 T N 2.145 116.718 114.554 0.033 0.000 3.237 58 T HA 0.391 4.738 4.350 -0.004 0.000 0.319 58 T C -2.847 171.703 174.700 -0.249 0.000 1.037 58 T CA -0.715 61.329 62.100 -0.093 0.000 1.048 58 T CB 1.993 70.803 68.868 -0.098 0.000 1.081 58 T HN 0.296 nan 8.240 nan 0.000 0.455 59 P HA 0.122 nan 4.420 nan 0.000 0.266 59 P C -0.376 176.585 177.300 -0.565 0.000 1.180 59 P CA -0.146 62.570 63.100 -0.640 0.000 0.765 59 P CB 0.397 31.407 31.700 -1.150 0.000 0.806 60 V N 0.023 119.656 119.914 -0.468 0.000 3.160 60 V HA 0.912 5.030 4.120 -0.004 0.000 0.310 60 V C -0.722 175.338 176.094 -0.058 0.000 1.181 60 V CA -0.784 61.294 62.300 -0.370 0.000 1.047 60 V CB 1.938 33.638 31.823 -0.205 0.000 1.068 60 V HN 0.604 nan 8.190 nan 0.000 0.441 61 F N -1.500 118.471 119.950 0.034 0.000 3.397 61 F HA 1.041 5.566 4.527 -0.004 0.000 0.327 61 F C -0.613 175.295 175.800 0.179 0.000 1.143 61 F CA -0.777 57.319 58.000 0.160 0.000 0.864 61 F CB 0.638 39.801 39.000 0.272 0.000 1.530 61 F HN 1.319 nan 8.300 nan 0.000 0.498 62 A N 0.624 123.814 122.820 0.617 0.000 2.608 62 A HA 0.816 5.134 4.320 -0.004 0.000 0.292 62 A C -2.129 175.734 177.584 0.465 0.000 1.066 62 A CA -0.584 51.772 52.037 0.531 0.000 0.676 62 A CB 1.776 21.134 19.000 0.597 0.000 1.277 62 A HN 1.258 nan 8.150 nan 0.000 0.413 63 I N 0.144 120.861 120.570 0.246 0.000 3.004 63 I HA 0.384 4.552 4.170 -0.004 0.000 0.305 63 I C -0.872 175.045 176.117 -0.332 0.000 1.312 63 I CA -0.789 60.441 61.300 -0.116 0.000 0.992 63 I CB 2.327 40.320 38.000 -0.011 0.000 1.282 63 I HN 0.852 nan 8.210 nan 0.000 0.449 64 K N 3.835 123.864 120.400 -0.618 0.000 2.168 64 K HA 0.287 4.605 4.320 -0.004 0.000 0.258 64 K C -0.283 176.179 176.600 -0.231 0.000 1.010 64 K CA -0.468 55.480 56.287 -0.566 0.000 0.929 64 K CB 0.807 32.940 32.500 -0.612 0.000 0.998 64 K HN 0.409 nan 8.250 nan 0.000 0.479 65 K N 1.174 121.489 120.400 -0.142 0.000 2.273 65 K HA 0.061 4.379 4.320 -0.004 0.000 0.240 65 K C 1.041 177.599 176.600 -0.070 0.000 1.056 65 K CA -0.182 56.068 56.287 -0.062 0.000 0.910 65 K CB 0.326 32.818 32.500 -0.013 0.000 1.196 65 K HN 0.350 nan 8.250 nan 0.000 0.509 66 K N 0.741 121.115 120.400 -0.044 0.000 2.288 66 K HA -0.043 4.275 4.320 -0.004 0.000 0.201 66 K C 0.711 177.289 176.600 -0.036 0.000 1.048 66 K CA 0.883 57.143 56.287 -0.045 0.000 0.956 66 K CB 0.086 32.563 32.500 -0.039 0.000 0.746 66 K HN 0.347 nan 8.250 nan 0.000 0.461 67 N N 0.347 119.032 118.700 -0.025 0.000 2.204 67 N HA 0.083 4.821 4.740 -0.004 0.000 0.219 67 N C -0.765 174.736 175.510 -0.015 0.000 1.151 67 N CA 0.114 53.157 53.050 -0.013 0.000 0.867 67 N CB 0.990 39.479 38.487 0.004 0.000 1.043 67 N HN -0.089 nan 8.380 nan 0.000 0.516 68 S N -0.509 115.166 115.700 -0.043 0.000 3.769 68 S HA -0.256 4.212 4.470 -0.004 0.000 0.656 68 S C 0.978 175.575 174.600 -0.005 0.000 1.960 68 S CA 1.115 59.279 58.200 -0.058 0.000 2.104 68 S CB -0.701 62.472 63.200 -0.045 0.000 0.328 68 S HN 0.518 nan 8.310 nan 0.000 1.640 69 T N 0.028 114.597 114.554 0.026 0.000 13.029 69 T HA -0.275 4.072 4.350 -0.004 0.000 0.417 69 T C 0.382 175.224 174.700 0.236 0.000 1.457 69 T CA 1.853 64.031 62.100 0.130 0.000 2.388 69 T CB -0.654 68.271 68.868 0.096 0.000 2.799 69 T HN 0.864 nan 8.240 nan 0.000 0.661 70 R N 0.937 121.535 120.500 0.162 0.000 2.265 70 R HA 0.415 4.753 4.340 -0.004 0.000 0.314 70 R C -0.488 175.946 176.300 0.224 0.000 1.053 70 R CA -0.360 55.875 56.100 0.225 0.000 0.931 70 R CB 0.582 30.962 30.300 0.134 0.000 1.024 70 R HN 0.277 nan 8.270 nan 0.000 0.457 71 W N 1.718 123.044 121.300 0.043 0.000 2.260 71 W HA 0.383 5.041 4.660 -0.004 0.000 0.366 71 W C 0.476 177.035 176.519 0.068 0.000 1.315 71 W CA -0.552 56.827 57.345 0.056 0.000 1.458 71 W CB 0.471 29.965 29.460 0.057 0.000 1.255 71 W HN 0.288 nan 8.180 nan 0.000 0.671 72 R N 1.966 122.651 120.500 0.307 0.000 2.451 72 R HA 0.306 4.643 4.340 -0.004 0.000 0.307 72 R C -0.844 175.598 176.300 0.237 0.000 0.965 72 R CA -0.929 55.307 56.100 0.227 0.000 0.865 72 R CB 0.792 31.182 30.300 0.149 0.000 1.174 72 R HN 0.210 nan 8.270 nan 0.000 0.455 73 K N 5.528 126.052 120.400 0.207 0.000 2.315 73 K HA 0.189 4.507 4.320 -0.004 0.000 0.291 73 K C -1.206 175.416 176.600 0.036 0.000 1.074 73 K CA 0.097 56.465 56.287 0.135 0.000 0.936 73 K CB 0.160 32.739 32.500 0.133 0.000 1.049 73 K HN 0.504 nan 8.250 nan 0.000 0.471 74 L N 4.631 125.789 121.223 -0.109 0.000 2.325 74 L HA 0.548 4.885 4.340 -0.004 0.000 0.278 74 L C -0.600 175.829 176.870 -0.734 0.000 1.023 74 L CA -1.343 53.284 54.840 -0.356 0.000 0.811 74 L CB 1.863 43.729 42.059 -0.321 0.000 1.249 74 L HN 0.294 nan 8.230 nan 0.000 0.431 75 V N 0.355 119.889 119.914 -0.635 0.000 2.715 75 V HA 0.290 4.407 4.120 -0.004 0.000 0.310 75 V C -0.826 174.857 176.094 -0.685 0.000 1.054 75 V CA -0.611 61.228 62.300 -0.768 0.000 0.928 75 V CB 2.146 33.481 31.823 -0.814 0.000 1.007 75 V HN 0.690 nan 8.190 nan 0.000 0.437 76 D N 1.549 121.580 120.400 -0.615 0.000 2.505 76 D HA 0.361 4.999 4.640 -0.004 0.000 0.242 76 D C -0.014 176.157 176.300 -0.214 0.000 1.136 76 D CA -0.229 53.648 54.000 -0.206 0.000 0.954 76 D CB 0.077 40.959 40.800 0.138 0.000 1.002 76 D HN 0.401 nan 8.370 nan 0.000 0.512 77 F N 1.410 121.375 119.950 0.025 0.000 2.696 77 F HA 0.244 4.769 4.527 -0.004 0.000 0.296 77 F C 2.042 177.903 175.800 0.102 0.000 1.181 77 F CA -0.368 57.668 58.000 0.060 0.000 1.411 77 F CB 0.127 39.179 39.000 0.088 0.000 1.014 77 F HN 0.198 nan 8.300 nan 0.000 0.512 78 R N 0.265 120.903 120.500 0.230 0.000 2.170 78 R HA -0.218 4.120 4.340 -0.004 0.000 0.242 78 R C 1.889 178.293 176.300 0.173 0.000 1.145 78 R CA 1.329 57.544 56.100 0.191 0.000 0.984 78 R CB -0.123 30.281 30.300 0.172 0.000 0.869 78 R HN 0.191 nan 8.270 nan 0.000 0.455 79 E N -0.198 120.108 120.200 0.177 0.000 2.442 79 E HA -0.042 4.306 4.350 -0.004 0.000 0.195 79 E C 1.322 178.014 176.600 0.153 0.000 1.030 79 E CA 0.231 56.720 56.400 0.148 0.000 0.869 79 E CB 0.183 29.963 29.700 0.133 0.000 0.857 79 E HN 0.124 nan 8.360 nan 0.000 0.505 80 L N 0.416 121.767 121.223 0.214 0.000 2.130 80 L HA 0.065 4.402 4.340 -0.004 0.000 0.200 80 L C 1.332 178.322 176.870 0.199 0.000 1.075 80 L CA 1.367 56.322 54.840 0.192 0.000 0.768 80 L CB -0.640 41.562 42.059 0.237 0.000 0.933 80 L HN 0.047 nan 8.230 nan 0.000 0.451 81 N N 0.448 119.292 118.700 0.240 0.000 2.247 81 N HA -0.289 4.449 4.740 -0.004 0.000 0.189 81 N C 1.660 177.242 175.510 0.119 0.000 1.009 81 N CA 1.458 54.622 53.050 0.189 0.000 0.872 81 N CB -0.377 38.201 38.487 0.152 0.000 0.980 81 N HN 0.448 nan 8.380 nan 0.000 0.436 82 K N 0.656 121.120 120.400 0.106 0.000 2.486 82 K HA 0.097 4.415 4.320 -0.004 0.000 0.194 82 K C 1.118 177.751 176.600 0.055 0.000 1.033 82 K CA 0.405 56.734 56.287 0.070 0.000 1.004 82 K CB 0.281 32.822 32.500 0.069 0.000 0.798 82 K HN 0.060 nan 8.250 nan 0.000 0.495 83 R N -0.708 119.833 120.500 0.068 0.000 2.476 83 R HA 0.127 4.465 4.340 -0.004 0.000 0.276 83 R C -0.490 175.839 176.300 0.048 0.000 0.941 83 R CA -0.015 56.107 56.100 0.036 0.000 1.088 83 R CB 1.408 31.714 30.300 0.009 0.000 1.216 83 R HN -0.071 nan 8.270 nan 0.000 0.533 84 T N 2.163 116.782 114.554 0.107 0.000 2.829 84 T HA 0.116 4.464 4.350 -0.004 0.000 0.282 84 T C -0.377 174.296 174.700 -0.045 0.000 0.990 84 T CA -0.717 61.473 62.100 0.150 0.000 1.028 84 T CB 1.571 70.707 68.868 0.447 0.000 0.951 84 T HN 0.198 nan 8.240 nan 0.000 0.460 85 Q N 2.323 122.003 119.800 -0.200 0.000 2.342 85 Q HA -0.042 4.296 4.340 -0.004 0.000 0.330 85 Q C -0.864 174.798 176.000 -0.564 0.000 1.117 85 Q CA 0.147 55.720 55.803 -0.382 0.000 1.010 85 Q CB 0.309 28.757 28.738 -0.484 0.000 1.204 85 Q HN 0.455 nan 8.270 nan 0.000 0.400 86 D N 3.458 123.660 120.400 -0.330 0.000 2.416 86 D HA 0.107 4.744 4.640 -0.004 0.000 0.240 86 D C -0.405 175.769 176.300 -0.210 0.000 1.250 86 D CA 0.202 54.081 54.000 -0.202 0.000 0.967 86 D CB -0.099 40.651 40.800 -0.083 0.000 1.059 86 D HN 0.325 nan 8.370 nan 0.000 0.512 87 F N 0.503 120.396 119.950 -0.095 0.000 2.527 87 F HA 0.147 4.672 4.527 -0.004 0.000 0.316 87 F C 0.844 176.647 175.800 0.006 0.000 1.258 87 F CA -0.495 57.469 58.000 -0.061 0.000 1.314 87 F CB 0.460 39.364 39.000 -0.161 0.000 1.200 87 F HN 0.279 nan 8.300 nan 0.000 0.577 88 W N 2.015 123.391 121.300 0.126 0.000 2.411 88 W HA 0.334 4.992 4.660 -0.004 0.000 0.317 88 W C -0.721 175.819 176.519 0.034 0.000 1.030 88 W CA -0.745 56.629 57.345 0.048 0.000 1.239 88 W CB 0.671 30.143 29.460 0.020 0.000 1.304 88 W HN 0.313 nan 8.180 nan 0.000 0.437 89 E N 3.237 123.288 120.200 -0.248 0.000 2.392 89 E HA 0.012 4.360 4.350 -0.004 0.000 0.264 89 E C 0.696 177.285 176.600 -0.018 0.000 1.024 89 E CA 0.049 56.348 56.400 -0.168 0.000 0.903 89 E CB 1.459 30.996 29.700 -0.271 0.000 0.963 89 E HN 0.427 nan 8.360 nan 0.000 0.432 90 V N 1.356 121.296 119.914 0.042 0.000 3.354 90 V HA -0.095 4.023 4.120 -0.004 0.000 0.258 90 V C 0.969 177.100 176.094 0.062 0.000 1.159 90 V CA 0.422 62.785 62.300 0.104 0.000 1.125 90 V CB -0.316 31.539 31.823 0.053 0.000 0.774 90 V HN 0.459 nan 8.190 nan 0.000 0.464 91 Q N 0.569 120.371 119.800 0.003 0.000 2.293 91 Q HA 0.267 4.605 4.340 -0.004 0.000 0.263 91 Q C 0.590 176.613 176.000 0.038 0.000 1.002 91 Q CA 0.406 56.224 55.803 0.025 0.000 0.910 91 Q CB 1.013 29.752 28.738 0.002 0.000 1.185 91 Q HN 0.342 nan 8.270 nan 0.000 0.401 92 L N 1.995 123.267 121.223 0.081 0.000 2.121 92 L HA 0.422 4.760 4.340 -0.004 0.000 0.200 92 L C 0.839 177.751 176.870 0.070 0.000 1.077 92 L CA 0.761 55.646 54.840 0.076 0.000 0.766 92 L CB 0.088 42.200 42.059 0.088 0.000 0.931 92 L HN 0.779 nan 8.230 nan 0.000 0.452 93 G N -0.108 108.751 108.800 0.099 0.000 2.716 93 G HA2 0.359 4.317 3.960 -0.004 0.000 0.299 93 G HA3 0.359 4.317 3.960 -0.004 0.000 0.299 93 G C -0.866 174.094 174.900 0.099 0.000 1.450 93 G CA -0.761 44.392 45.100 0.089 0.000 0.968 93 G HN 0.189 nan 8.290 nan 0.000 0.566 94 I N 0.378 120.988 120.570 0.067 0.000 2.996 94 I HA 0.274 4.441 4.170 -0.004 0.000 0.311 94 I C -2.025 174.064 176.117 -0.046 0.000 1.219 94 I CA -0.832 60.418 61.300 -0.083 0.000 1.452 94 I CB -0.382 37.531 38.000 -0.145 0.000 1.319 94 I HN 0.178 nan 8.210 nan 0.000 0.564 95 P HA 0.182 nan 4.420 nan 0.000 0.272 95 P C -0.966 176.315 177.300 -0.032 0.000 1.240 95 P CA -0.045 63.095 63.100 0.067 0.000 0.791 95 P CB 0.415 32.275 31.700 0.268 0.000 0.978 96 H N 2.265 121.247 119.070 -0.147 0.000 2.689 96 H HA 0.189 4.742 4.556 -0.004 0.000 0.346 96 H C -1.934 173.165 175.328 -0.382 0.000 1.037 96 H CA -2.063 53.807 56.048 -0.297 0.000 1.234 96 H CB 2.310 31.881 29.762 -0.319 0.000 1.572 96 H HN 0.257 nan 8.280 nan 0.000 0.524 97 P HA -0.060 nan 4.420 nan 0.000 0.231 97 P C 0.719 177.519 177.300 -0.833 0.000 1.158 97 P CA 0.733 63.305 63.100 -0.879 0.000 0.763 97 P CB 0.157 31.053 31.700 -1.339 0.000 0.805 98 A N -0.105 122.469 122.820 -0.411 0.000 2.195 98 A HA 0.318 4.635 4.320 -0.004 0.000 0.210 98 A C 2.227 180.035 177.584 0.372 0.000 1.165 98 A CA 0.813 52.859 52.037 0.016 0.000 0.806 98 A CB -0.919 18.283 19.000 0.335 0.000 0.847 98 A HN 0.298 nan 8.150 nan 0.000 0.482 99 G N -0.668 108.241 108.800 0.181 0.000 3.088 99 G HA2 0.358 4.316 3.960 -0.004 0.000 0.217 99 G HA3 0.358 4.316 3.960 -0.004 0.000 0.217 99 G C 0.438 175.555 174.900 0.361 0.000 1.159 99 G CA -0.241 45.048 45.100 0.314 0.000 0.760 99 G HN 0.359 nan 8.290 nan 0.000 0.550 100 L N 0.996 122.338 121.223 0.198 0.000 2.397 100 L HA 0.318 4.656 4.340 -0.004 0.000 0.271 100 L C 0.216 177.225 176.870 0.231 0.000 1.148 100 L CA -0.247 54.664 54.840 0.117 0.000 0.825 100 L CB 1.155 43.134 42.059 -0.133 0.000 1.117 100 L HN -0.016 nan 8.230 nan 0.000 0.456 101 K N 2.453 122.947 120.400 0.156 0.000 2.110 101 K HA 0.267 4.584 4.320 -0.004 0.000 0.263 101 K C -0.360 176.203 176.600 -0.062 0.000 0.975 101 K CA -0.848 55.486 56.287 0.077 0.000 0.895 101 K CB 1.412 33.961 32.500 0.082 0.000 1.060 101 K HN 0.346 nan 8.250 nan 0.000 0.448 102 K N 2.847 123.195 120.400 -0.086 0.000 2.412 102 K HA -0.005 4.312 4.320 -0.004 0.000 0.284 102 K C -0.678 175.853 176.600 -0.115 0.000 1.046 102 K CA 0.286 56.485 56.287 -0.147 0.000 0.999 102 K CB 0.400 32.852 32.500 -0.081 0.000 0.941 102 K HN 0.249 nan 8.250 nan 0.000 0.474 103 K N 4.153 124.466 120.400 -0.145 0.000 2.345 103 K HA 0.161 4.479 4.320 -0.004 0.000 0.255 103 K C 0.291 176.808 176.600 -0.137 0.000 0.934 103 K CA -0.591 55.629 56.287 -0.112 0.000 0.801 103 K CB 1.697 34.141 32.500 -0.094 0.000 1.137 103 K HN 0.496 nan 8.250 nan 0.000 0.424 104 K N 0.309 120.636 120.400 -0.122 0.000 2.211 104 K HA -0.071 4.246 4.320 -0.004 0.000 0.204 104 K C 0.659 177.145 176.600 -0.190 0.000 1.047 104 K CA 0.947 57.153 56.287 -0.134 0.000 0.935 104 K CB 0.176 32.612 32.500 -0.107 0.000 0.728 104 K HN 0.353 nan 8.250 nan 0.000 0.452 105 S N 0.147 115.688 115.700 -0.266 0.000 2.572 105 S HA 0.433 4.901 4.470 -0.004 0.000 0.274 105 S C -1.431 172.959 174.600 -0.351 0.000 1.150 105 S CA -0.901 57.053 58.200 -0.410 0.000 0.944 105 S CB 1.513 64.280 63.200 -0.722 0.000 1.071 105 S HN 0.057 nan 8.310 nan 0.000 0.479 106 V N 1.482 121.320 119.914 -0.126 0.000 2.932 106 V HA 0.994 5.112 4.120 -0.004 0.000 0.307 106 V C -0.759 175.548 176.094 0.354 0.000 1.147 106 V CA -0.575 61.776 62.300 0.085 0.000 0.951 106 V CB 1.346 33.165 31.823 -0.006 0.000 1.031 106 V HN 1.011 nan 8.190 nan 0.000 0.426 107 T N 0.056 114.825 114.554 0.357 0.000 2.982 107 T HA 0.779 5.126 4.350 -0.004 0.000 0.321 107 T C -1.037 173.786 174.700 0.205 0.000 1.229 107 T CA -0.710 61.613 62.100 0.371 0.000 1.044 107 T CB 1.516 70.531 68.868 0.246 0.000 1.184 107 T HN 1.038 nan 8.240 nan 0.000 0.477 108 V N 3.107 123.142 119.914 0.202 0.000 2.628 108 V HA 0.783 4.900 4.120 -0.004 0.000 0.306 108 V C -0.445 175.621 176.094 -0.046 0.000 1.045 108 V CA -0.953 61.428 62.300 0.136 0.000 0.905 108 V CB 1.289 33.299 31.823 0.311 0.000 0.997 108 V HN 1.037 nan 8.190 nan 0.000 0.436 109 L N 1.345 122.549 121.223 -0.032 0.000 2.341 109 L HA 0.957 5.294 4.340 -0.004 0.000 0.267 109 L C -0.905 175.928 176.870 -0.062 0.000 1.009 109 L CA -0.450 54.341 54.840 -0.083 0.000 0.819 109 L CB 1.797 43.807 42.059 -0.080 0.000 1.323 109 L HN 0.471 nan 8.230 nan 0.000 0.425 110 D N 0.334 120.678 120.400 -0.093 0.000 2.619 110 D HA 0.631 5.269 4.640 -0.004 0.000 0.241 110 D C -1.207 175.045 176.300 -0.081 0.000 1.087 110 D CA -0.273 53.689 54.000 -0.063 0.000 0.851 110 D CB 2.514 43.271 40.800 -0.072 0.000 1.474 110 D HN 0.520 nan 8.370 nan 0.000 0.478 111 V N 2.181 122.070 119.914 -0.042 0.000 2.465 111 V HA 0.623 4.741 4.120 -0.004 0.000 0.279 111 V C 1.119 177.200 176.094 -0.022 0.000 1.045 111 V CA -0.679 61.601 62.300 -0.032 0.000 0.938 111 V CB 1.305 33.152 31.823 0.040 0.000 0.986 111 V HN 0.651 nan 8.190 nan 0.000 0.467 112 G N 2.041 110.831 108.800 -0.017 0.000 2.353 112 G HA2 0.464 4.421 3.960 -0.004 0.000 0.284 112 G HA3 0.464 4.421 3.960 -0.004 0.000 0.284 112 G C -0.270 174.691 174.900 0.103 0.000 1.172 112 G CA -0.263 44.860 45.100 0.037 0.000 0.854 112 G HN 0.910 nan 8.290 nan 0.000 0.485 113 D N 0.411 120.886 120.400 0.124 0.000 2.812 113 D HA -0.182 4.456 4.640 -0.004 0.000 0.237 113 D C 1.481 177.888 176.300 0.178 0.000 1.162 113 D CA 1.025 55.175 54.000 0.250 0.000 0.740 113 D CB -0.804 40.193 40.800 0.328 0.000 1.000 113 D HN 0.639 nan 8.370 nan 0.000 0.416 114 A N -0.296 122.502 122.820 -0.037 0.000 1.969 114 A HA -0.164 4.153 4.320 -0.004 0.000 0.218 114 A C 1.722 179.112 177.584 -0.323 0.000 1.169 114 A CA 0.972 52.914 52.037 -0.159 0.000 0.635 114 A CB -0.318 18.469 19.000 -0.354 0.000 0.810 114 A HN 0.484 nan 8.150 nan 0.000 0.445 115 Y N -1.212 118.773 120.300 -0.526 0.000 2.373 115 Y HA -0.017 4.531 4.550 -0.004 0.000 0.293 115 Y C 0.737 176.387 175.900 -0.417 0.000 1.129 115 Y CA 0.429 58.157 58.100 -0.621 0.000 1.226 115 Y CB -0.373 37.594 38.460 -0.822 0.000 1.000 115 Y HN 0.336 nan 8.280 nan 0.000 0.549 116 F N -0.621 119.421 119.950 0.154 0.000 2.949 116 F HA 0.170 4.695 4.527 -0.004 0.000 0.291 116 F C 1.289 177.177 175.800 0.148 0.000 1.214 116 F CA 0.184 58.276 58.000 0.153 0.000 1.381 116 F CB -0.413 38.668 39.000 0.135 0.000 1.066 116 F HN 0.000 nan 8.300 nan 0.000 0.520 117 S N -2.736 113.127 115.700 0.271 0.000 2.700 117 S HA 0.227 4.695 4.470 -0.004 0.000 0.272 117 S C -0.249 174.489 174.600 0.230 0.000 1.052 117 S CA -0.222 58.125 58.200 0.245 0.000 1.317 117 S CB -0.168 63.177 63.200 0.241 0.000 1.212 117 S HN -0.109 nan 8.310 nan 0.000 0.675 118 V N 4.009 124.066 119.914 0.238 0.000 2.350 118 V HA 0.497 4.614 4.120 -0.004 0.000 0.276 118 V C -2.666 173.534 176.094 0.177 0.000 1.028 118 V CA -2.011 60.418 62.300 0.215 0.000 0.860 118 V CB 1.034 33.019 31.823 0.269 0.000 0.990 118 V HN 0.164 nan 8.190 nan 0.000 0.453 119 P HA 0.030 nan 4.420 nan 0.000 0.263 119 P C -0.296 177.073 177.300 0.115 0.000 1.195 119 P CA 0.096 63.275 63.100 0.132 0.000 0.762 119 P CB 0.390 32.163 31.700 0.122 0.000 0.799 120 L N 3.475 124.762 121.223 0.108 0.000 2.418 120 L HA 0.227 4.565 4.340 -0.004 0.000 0.265 120 L C 0.568 177.489 176.870 0.086 0.000 1.143 120 L CA -0.146 54.743 54.840 0.081 0.000 0.809 120 L CB 0.776 42.880 42.059 0.074 0.000 1.124 120 L HN 0.360 nan 8.230 nan 0.000 0.456 121 D N 2.394 122.835 120.400 0.068 0.000 2.533 121 D HA -0.066 4.572 4.640 -0.004 0.000 0.236 121 D C 1.197 177.572 176.300 0.124 0.000 1.137 121 D CA 0.474 54.522 54.000 0.080 0.000 0.867 121 D CB 0.850 41.665 40.800 0.025 0.000 1.170 121 D HN 0.540 nan 8.370 nan 0.000 0.474 122 E N 2.243 122.505 120.200 0.102 0.000 2.026 122 E HA -0.210 4.137 4.350 -0.004 0.000 0.206 122 E C 0.707 177.372 176.600 0.109 0.000 1.028 122 E CA 1.433 57.890 56.400 0.096 0.000 0.845 122 E CB -0.010 29.734 29.700 0.075 0.000 0.772 122 E HN 0.610 nan 8.360 nan 0.000 0.462 123 D N -0.659 119.816 120.400 0.125 0.000 2.332 123 D HA -0.049 4.588 4.640 -0.004 0.000 0.244 123 D C 0.660 177.090 176.300 0.216 0.000 1.136 123 D CA 0.360 54.437 54.000 0.129 0.000 0.884 123 D CB 0.017 40.893 40.800 0.127 0.000 0.906 123 D HN 0.103 nan 8.370 nan 0.000 0.520 124 F N 0.274 120.252 119.950 0.047 0.000 2.746 124 F HA 0.188 4.713 4.527 -0.004 0.000 0.313 124 F C 1.808 177.615 175.800 0.012 0.000 1.095 124 F CA -0.224 57.834 58.000 0.095 0.000 1.224 124 F CB 0.440 39.458 39.000 0.029 0.000 1.060 124 F HN -0.294 nan 8.300 nan 0.000 0.584 125 R N 1.231 121.766 120.500 0.058 0.000 2.152 125 R HA -0.129 4.209 4.340 -0.004 0.000 0.232 125 R C 2.019 178.245 176.300 -0.124 0.000 1.117 125 R CA 1.516 57.610 56.100 -0.010 0.000 0.981 125 R CB -0.442 29.889 30.300 0.052 0.000 0.870 125 R HN 0.327 nan 8.270 nan 0.000 0.451 126 K N -0.617 119.633 120.400 -0.251 0.000 2.519 126 K HA -0.145 4.172 4.320 -0.004 0.000 0.196 126 K C 0.300 176.583 176.600 -0.528 0.000 1.041 126 K CA 1.307 57.376 56.287 -0.364 0.000 0.954 126 K CB 0.032 32.259 32.500 -0.455 0.000 0.774 126 K HN 0.276 nan 8.250 nan 0.000 0.480 127 Y N 0.431 120.492 120.300 -0.397 0.000 2.481 127 Y HA 0.117 4.665 4.550 -0.004 0.000 0.247 127 Y C 1.311 177.010 175.900 -0.335 0.000 1.151 127 Y CA -0.148 57.588 58.100 -0.606 0.000 1.238 127 Y CB 1.166 39.062 38.460 -0.939 0.000 1.179 127 Y HN 0.056 nan 8.280 nan 0.000 0.524 128 T N 0.248 114.774 114.554 -0.047 0.000 3.269 128 T HA 0.565 4.912 4.350 -0.004 0.000 0.269 128 T C 0.220 175.181 174.700 0.434 0.000 0.993 128 T CA -0.337 61.885 62.100 0.203 0.000 0.909 128 T CB -0.915 68.024 68.868 0.119 0.000 1.115 128 T HN 0.208 nan 8.240 nan 0.000 0.543 129 A N 2.252 125.255 122.820 0.305 0.000 2.354 129 A HA 0.632 4.950 4.320 -0.004 0.000 0.281 129 A C -0.330 177.427 177.584 0.289 0.000 1.174 129 A CA -0.590 51.598 52.037 0.251 0.000 0.828 129 A CB -0.320 18.752 19.000 0.120 0.000 1.099 129 A HN 0.672 nan 8.150 nan 0.000 0.516 130 F N 0.297 120.270 119.950 0.037 0.000 2.520 130 F HA 0.749 5.274 4.527 -0.004 0.000 0.322 130 F C -0.181 175.572 175.800 -0.077 0.000 1.103 130 F CA -1.140 56.838 58.000 -0.036 0.000 0.926 130 F CB 1.131 40.100 39.000 -0.052 0.000 1.154 130 F HN 0.238 nan 8.300 nan 0.000 0.453 131 T N 5.220 119.695 114.554 -0.131 0.000 2.758 131 T HA 0.545 4.893 4.350 -0.004 0.000 0.285 131 T C -0.047 174.564 174.700 -0.148 0.000 0.981 131 T CA -0.439 61.531 62.100 -0.218 0.000 0.965 131 T CB 0.754 69.531 68.868 -0.152 0.000 0.927 131 T HN 0.485 nan 8.240 nan 0.000 0.448 132 I N 6.219 126.669 120.570 -0.199 0.000 2.336 132 I HA 0.319 4.487 4.170 -0.004 0.000 0.292 132 I C -1.895 174.163 176.117 -0.099 0.000 0.991 132 I CA -2.657 58.583 61.300 -0.099 0.000 1.227 132 I CB 1.325 39.276 38.000 -0.082 0.000 1.366 132 I HN 0.313 nan 8.210 nan 0.000 0.466 133 P HA 0.107 nan 4.420 nan 0.000 0.273 133 P C 0.476 177.748 177.300 -0.047 0.000 1.250 133 P CA -0.202 62.871 63.100 -0.046 0.000 0.793 133 P CB 0.924 32.614 31.700 -0.015 0.000 1.011 134 S N 0.924 116.598 115.700 -0.044 0.000 2.407 134 S HA -0.030 4.437 4.470 -0.004 0.000 0.192 134 S C 1.477 176.060 174.600 -0.029 0.000 1.169 134 S CA 0.878 59.053 58.200 -0.041 0.000 1.496 134 S CB -0.686 62.491 63.200 -0.038 0.000 0.918 134 S HN 0.431 nan 8.310 nan 0.000 0.388 135 I N 1.389 121.946 120.570 -0.022 0.000 4.676 135 I HA 0.147 4.315 4.170 -0.004 0.000 0.306 135 I C 0.434 176.545 176.117 -0.009 0.000 1.178 135 I CA 0.619 61.908 61.300 -0.017 0.000 1.335 135 I CB -1.208 36.780 38.000 -0.020 0.000 1.541 135 I HN 0.541 nan 8.210 nan 0.000 0.469 136 N N 0.607 119.302 118.700 -0.009 0.000 2.184 136 N HA 0.072 4.809 4.740 -0.004 0.000 0.206 136 N C 0.463 175.972 175.510 -0.002 0.000 1.151 136 N CA 0.006 53.054 53.050 -0.004 0.000 0.878 136 N CB -0.268 38.215 38.487 -0.005 0.000 1.014 136 N HN 0.320 nan 8.380 nan 0.000 0.512 137 N N 0.096 118.793 118.700 -0.005 0.000 2.783 137 N HA -0.234 4.504 4.740 -0.004 0.000 0.247 137 N C 0.115 175.620 175.510 -0.008 0.000 1.089 137 N CA 0.647 53.694 53.050 -0.005 0.000 0.690 137 N CB -0.661 37.830 38.487 0.007 0.000 0.991 137 N HN 0.675 nan 8.380 nan 0.000 0.552 138 E N -0.431 119.761 120.200 -0.014 0.000 2.065 138 E HA 0.003 4.351 4.350 -0.004 0.000 0.191 138 E C 0.420 177.007 176.600 -0.020 0.000 0.960 138 E CA 1.353 57.744 56.400 -0.015 0.000 0.824 138 E CB 0.230 29.921 29.700 -0.015 0.000 0.793 138 E HN 0.501 nan 8.360 nan 0.000 0.459 139 T N 0.968 115.506 114.554 -0.027 0.000 2.856 139 T HA 0.456 4.804 4.350 -0.004 0.000 0.283 139 T C -2.590 172.082 174.700 -0.046 0.000 1.008 139 T CA -2.052 60.027 62.100 -0.035 0.000 0.997 139 T CB 1.571 70.418 68.868 -0.037 0.000 0.992 139 T HN -0.061 nan 8.240 nan 0.000 0.454 140 P HA 0.206 nan 4.420 nan 0.000 0.265 140 P C 0.710 177.953 177.300 -0.096 0.000 1.193 140 P CA 0.053 63.109 63.100 -0.073 0.000 0.765 140 P CB 0.400 32.054 31.700 -0.077 0.000 0.823 141 G N 3.227 111.959 108.800 -0.114 0.000 2.624 141 G HA2 0.368 4.326 3.960 -0.004 0.000 0.217 141 G HA3 0.368 4.326 3.960 -0.004 0.000 0.217 141 G C 0.370 175.132 174.900 -0.231 0.000 1.506 141 G CA -0.599 44.414 45.100 -0.144 0.000 1.072 141 G HN 0.592 nan 8.290 nan 0.000 0.568 142 I N -0.742 119.633 120.570 -0.325 0.000 2.823 142 I HA 0.421 4.589 4.170 -0.004 0.000 0.290 142 I C 0.021 175.686 176.117 -0.753 0.000 1.091 142 I CA -0.652 60.279 61.300 -0.614 0.000 1.365 142 I CB 0.889 38.377 38.000 -0.854 0.000 1.427 142 I HN 0.543 nan 8.210 nan 0.000 0.583 143 R N 4.211 124.181 120.500 -0.884 0.000 2.422 143 R HA 0.485 4.822 4.340 -0.004 0.000 0.307 143 R C -2.318 173.593 176.300 -0.649 0.000 1.004 143 R CA -0.501 55.211 56.100 -0.648 0.000 0.882 143 R CB 0.661 30.750 30.300 -0.350 0.000 1.164 143 R HN 0.620 nan 8.270 nan 0.000 0.489 144 Y N 1.510 121.498 120.300 -0.520 0.000 2.536 144 Y HA 0.335 4.883 4.550 -0.004 0.000 0.347 144 Y C -0.193 175.468 175.900 -0.397 0.000 1.000 144 Y CA -1.147 56.675 58.100 -0.464 0.000 1.051 144 Y CB 2.522 40.662 38.460 -0.533 0.000 1.259 144 Y HN 0.569 nan 8.280 nan 0.000 0.468 145 Q N 0.972 120.817 119.800 0.074 0.000 2.303 145 Q HA 0.434 4.771 4.340 -0.004 0.000 0.267 145 Q C -1.835 174.310 176.000 0.242 0.000 1.011 145 Q CA -0.948 54.968 55.803 0.188 0.000 0.740 145 Q CB 1.050 29.849 28.738 0.101 0.000 1.250 145 Q HN 0.633 nan 8.270 nan 0.000 0.458 146 Y N 2.690 123.184 120.300 0.322 0.000 2.910 146 Y HA -0.201 4.346 4.550 -0.004 0.000 0.358 146 Y C 1.040 177.011 175.900 0.120 0.000 1.293 146 Y CA 0.951 59.182 58.100 0.218 0.000 1.630 146 Y CB 0.256 38.809 38.460 0.155 0.000 1.178 146 Y HN 0.823 nan 8.280 nan 0.000 0.550 147 N N 1.622 120.482 118.700 0.266 0.000 2.392 147 N HA 0.023 4.761 4.740 -0.004 0.000 0.177 147 N C -0.060 175.568 175.510 0.197 0.000 1.066 147 N CA 0.171 53.326 53.050 0.175 0.000 0.895 147 N CB 0.462 39.014 38.487 0.109 0.000 0.988 147 N HN 0.415 nan 8.380 nan 0.000 0.457 148 V N -0.312 119.773 119.914 0.285 0.000 3.352 148 V HA 0.447 4.564 4.120 -0.004 0.000 0.299 148 V C -0.710 175.487 176.094 0.173 0.000 1.228 148 V CA -1.032 61.420 62.300 0.253 0.000 1.017 148 V CB 1.243 33.269 31.823 0.338 0.000 1.237 148 V HN -0.032 nan 8.190 nan 0.000 0.472 149 L N 3.674 124.944 121.223 0.079 0.000 2.369 149 L HA 0.445 4.782 4.340 -0.004 0.000 0.279 149 L C -2.166 174.488 176.870 -0.360 0.000 1.108 149 L CA -1.006 53.781 54.840 -0.087 0.000 0.852 149 L CB 0.543 42.612 42.059 0.017 0.000 1.169 149 L HN 0.496 nan 8.230 nan 0.000 0.452 150 P HA -0.037 nan 4.420 nan 0.000 0.272 150 P C -0.378 176.534 177.300 -0.647 0.000 1.239 150 P CA 0.111 62.734 63.100 -0.794 0.000 0.807 150 P CB 0.460 31.773 31.700 -0.644 0.000 0.951 151 Q N -0.833 118.671 119.800 -0.494 0.000 2.431 151 Q HA 0.176 4.514 4.340 -0.004 0.000 0.244 151 Q C 1.328 177.175 176.000 -0.255 0.000 0.880 151 Q CA 0.519 56.042 55.803 -0.467 0.000 0.954 151 Q CB -0.004 28.576 28.738 -0.262 0.000 1.105 151 Q HN 0.596 nan 8.270 nan 0.000 0.558 152 G N 0.018 108.786 108.800 -0.053 0.000 3.959 152 G HA2 0.078 4.036 3.960 -0.004 0.000 0.298 152 G HA3 0.078 4.036 3.960 -0.004 0.000 0.298 152 G C -0.863 174.228 174.900 0.320 0.000 1.211 152 G CA -0.471 44.681 45.100 0.086 0.000 1.001 152 G HN 0.116 nan 8.290 nan 0.000 0.561 153 W N 0.941 122.190 121.300 -0.084 0.000 2.166 153 W HA 0.451 5.109 4.660 -0.004 0.000 0.364 153 W C 1.385 177.842 176.519 -0.104 0.000 1.344 153 W CA -1.642 55.604 57.345 -0.165 0.000 1.471 153 W CB 1.185 30.436 29.460 -0.348 0.000 1.220 153 W HN 0.075 nan 8.180 nan 0.000 0.666 154 K N 0.766 120.894 120.400 -0.452 0.000 1.963 154 K HA -0.011 4.307 4.320 -0.004 0.000 0.216 154 K C 0.961 177.169 176.600 -0.653 0.000 1.045 154 K CA 1.884 57.893 56.287 -0.464 0.000 0.954 154 K CB -0.973 31.337 32.500 -0.317 0.000 0.732 154 K HN 0.531 nan 8.250 nan 0.000 0.442 155 G N 0.295 108.332 108.800 -1.272 0.000 4.477 155 G HA2 0.184 4.141 3.960 -0.004 0.000 0.319 155 G HA3 0.184 4.141 3.960 -0.004 0.000 0.319 155 G C 0.290 174.465 174.900 -1.208 0.000 1.391 155 G CA -0.328 44.041 45.100 -1.218 0.000 1.261 155 G HN 0.385 nan 8.290 nan 0.000 0.556 156 S N 1.414 116.727 115.700 -0.645 0.000 2.406 156 S HA 0.018 4.486 4.470 -0.004 0.000 0.224 156 S C -0.534 174.043 174.600 -0.039 0.000 1.030 156 S CA 0.481 58.514 58.200 -0.279 0.000 0.958 156 S CB -0.449 62.557 63.200 -0.323 0.000 0.811 156 S HN 0.277 nan 8.310 nan 0.000 0.489 157 P HA 0.223 nan 4.420 nan 0.000 0.222 157 P C 1.536 178.837 177.300 0.001 0.000 1.153 157 P CA 1.270 64.438 63.100 0.114 0.000 0.798 157 P CB -0.179 31.532 31.700 0.020 0.000 0.796 158 A N -0.166 122.558 122.820 -0.160 0.000 1.898 158 A HA -0.145 4.173 4.320 -0.004 0.000 0.216 158 A C 2.043 179.553 177.584 -0.123 0.000 1.181 158 A CA 1.350 53.286 52.037 -0.168 0.000 0.620 158 A CB -1.383 17.448 19.000 -0.281 0.000 0.819 158 A HN 0.009 nan 8.150 nan 0.000 0.442 159 I N -1.471 119.005 120.570 -0.158 0.000 2.202 159 I HA -0.153 4.015 4.170 -0.004 0.000 0.242 159 I C 2.355 178.491 176.117 0.031 0.000 1.091 159 I CA 1.228 62.494 61.300 -0.057 0.000 1.368 159 I CB -1.535 36.451 38.000 -0.023 0.000 1.058 159 I HN 0.436 nan 8.210 nan 0.000 0.410 160 F N 2.079 122.013 119.950 -0.027 0.000 2.075 160 F HA -0.241 4.284 4.527 -0.004 0.000 0.297 160 F C 2.706 178.446 175.800 -0.100 0.000 1.113 160 F CA 1.772 59.749 58.000 -0.039 0.000 1.218 160 F CB -0.426 38.550 39.000 -0.039 0.000 0.984 160 F HN 0.073 nan 8.300 nan 0.000 0.472 161 Q N -0.704 119.026 119.800 -0.116 0.000 2.135 161 Q HA -0.210 4.127 4.340 -0.004 0.000 0.204 161 Q C 2.492 178.350 176.000 -0.237 0.000 0.981 161 Q CA 1.835 57.503 55.803 -0.225 0.000 0.856 161 Q CB -0.419 28.260 28.738 -0.098 0.000 0.902 161 Q HN 0.425 nan 8.270 nan 0.000 0.425 162 S N -0.503 115.100 115.700 -0.161 0.000 2.371 162 S HA -0.098 4.370 4.470 -0.004 0.000 0.224 162 S C 1.989 176.483 174.600 -0.177 0.000 1.029 162 S CA 1.180 59.304 58.200 -0.127 0.000 0.978 162 S CB -0.057 63.105 63.200 -0.064 0.000 0.833 162 S HN 0.287 nan 8.310 nan 0.000 0.466 163 S N 1.337 116.909 115.700 -0.214 0.000 2.382 163 S HA 0.015 4.482 4.470 -0.004 0.000 0.228 163 S C 1.870 176.261 174.600 -0.348 0.000 1.027 163 S CA 0.982 59.040 58.200 -0.236 0.000 0.991 163 S CB -0.289 62.800 63.200 -0.184 0.000 0.823 163 S HN 0.420 nan 8.310 nan 0.000 0.469 164 M N 1.466 120.774 119.600 -0.488 0.000 2.296 164 M HA -0.057 4.420 4.480 -0.004 0.000 0.265 164 M C 1.882 177.981 176.300 -0.335 0.000 1.064 164 M CA 1.301 56.298 55.300 -0.505 0.000 1.109 164 M CB -1.527 30.661 32.600 -0.687 0.000 1.396 164 M HN 0.281 nan 8.290 nan 0.000 0.430 165 T N 0.017 114.411 114.554 -0.266 0.000 2.770 165 T HA -0.101 4.247 4.350 -0.004 0.000 0.263 165 T C 1.822 176.410 174.700 -0.187 0.000 1.039 165 T CA 1.112 63.100 62.100 -0.187 0.000 1.142 165 T CB -0.005 68.782 68.868 -0.134 0.000 0.868 165 T HN 0.378 nan 8.240 nan 0.000 0.435 166 K N 0.520 120.796 120.400 -0.205 0.000 2.097 166 K HA 0.034 4.352 4.320 -0.004 0.000 0.206 166 K C 2.029 178.446 176.600 -0.305 0.000 1.049 166 K CA 1.030 57.194 56.287 -0.205 0.000 0.933 166 K CB -0.268 32.119 32.500 -0.187 0.000 0.717 166 K HN 0.272 nan 8.250 nan 0.000 0.442 167 I N 0.675 120.981 120.570 -0.439 0.000 2.546 167 I HA -0.196 3.972 4.170 -0.004 0.000 0.255 167 I C 1.755 177.652 176.117 -0.368 0.000 1.163 167 I CA 1.024 61.936 61.300 -0.646 0.000 1.457 167 I CB 0.086 37.648 38.000 -0.730 0.000 1.092 167 I HN 0.067 nan 8.210 nan 0.000 0.434 168 L N -0.302 120.761 121.223 -0.267 0.000 2.477 168 L HA -0.003 4.334 4.340 -0.004 0.000 0.220 168 L C 2.340 179.163 176.870 -0.079 0.000 1.106 168 L CA 0.357 55.078 54.840 -0.198 0.000 0.851 168 L CB -0.301 41.648 42.059 -0.184 0.000 0.994 168 L HN 0.248 nan 8.230 nan 0.000 0.462 169 E N 1.244 121.397 120.200 -0.078 0.000 2.070 169 E HA -0.238 4.110 4.350 -0.004 0.000 0.197 169 E C -0.618 176.004 176.600 0.036 0.000 1.004 169 E CA 1.597 57.982 56.400 -0.025 0.000 0.805 169 E CB -0.527 29.150 29.700 -0.038 0.000 0.744 169 E HN 0.276 nan 8.360 nan 0.000 0.451 170 P HA -0.144 nan 4.420 nan 0.000 0.215 170 P C 0.991 178.398 177.300 0.179 0.000 1.153 170 P CA 1.094 64.294 63.100 0.166 0.000 0.853 170 P CB -0.174 31.702 31.700 0.294 0.000 0.788 171 F N 0.419 120.377 119.950 0.014 0.000 2.407 171 F HA -0.053 4.471 4.527 -0.004 0.000 0.299 171 F C 1.610 177.371 175.800 -0.066 0.000 1.097 171 F CA 1.287 59.243 58.000 -0.072 0.000 1.422 171 F CB -0.084 38.688 39.000 -0.380 0.000 1.067 171 F HN -0.198 nan 8.300 nan 0.000 0.539 172 K N -0.417 120.037 120.400 0.090 0.000 2.426 172 K HA 0.018 4.336 4.320 -0.004 0.000 0.193 172 K C 1.624 178.210 176.600 -0.023 0.000 1.028 172 K CA 0.278 56.583 56.287 0.030 0.000 1.047 172 K CB 0.206 32.721 32.500 0.026 0.000 0.821 172 K HN 0.236 nan 8.250 nan 0.000 0.513 173 K N 0.251 120.635 120.400 -0.028 0.000 2.202 173 K HA 0.010 4.327 4.320 -0.004 0.000 0.201 173 K C 1.861 178.422 176.600 -0.064 0.000 1.051 173 K CA 0.532 56.800 56.287 -0.031 0.000 0.977 173 K CB 0.379 32.875 32.500 -0.006 0.000 0.792 173 K HN 0.015 nan 8.250 nan 0.000 0.469 174 Q N 0.544 120.277 119.800 -0.111 0.000 2.137 174 Q HA 0.010 4.348 4.340 -0.004 0.000 0.198 174 Q C 0.228 176.107 176.000 -0.201 0.000 0.960 174 Q CA 0.918 56.627 55.803 -0.156 0.000 0.847 174 Q CB 0.017 28.628 28.738 -0.212 0.000 0.915 174 Q HN 0.193 nan 8.270 nan 0.000 0.448 175 N N 1.641 120.183 118.700 -0.264 0.000 2.904 175 N HA 0.175 4.913 4.740 -0.004 0.000 0.257 175 N C -2.262 173.189 175.510 -0.100 0.000 1.363 175 N CA -0.975 51.944 53.050 -0.218 0.000 0.856 175 N CB 1.601 39.868 38.487 -0.367 0.000 1.166 175 N HN 0.096 nan 8.380 nan 0.000 0.499 176 P HA 0.121 nan 4.420 nan 0.000 0.261 176 P C 0.016 177.304 177.300 -0.020 0.000 1.352 176 P CA 0.215 63.295 63.100 -0.033 0.000 0.891 176 P CB 0.495 32.177 31.700 -0.030 0.000 1.383 177 D N 0.010 120.396 120.400 -0.023 0.000 2.392 177 D HA 0.030 4.668 4.640 -0.004 0.000 0.206 177 D C 0.883 177.185 176.300 0.002 0.000 1.046 177 D CA 0.007 54.001 54.000 -0.010 0.000 0.865 177 D CB -0.158 40.633 40.800 -0.014 0.000 0.969 177 D HN 0.204 nan 8.370 nan 0.000 0.509 178 I N -0.380 120.193 120.570 0.005 0.000 2.488 178 I HA 0.379 4.546 4.170 -0.004 0.000 0.299 178 I C -0.139 175.987 176.117 0.014 0.000 0.984 178 I CA -1.513 59.798 61.300 0.017 0.000 1.250 178 I CB 1.651 39.670 38.000 0.033 0.000 1.389 178 I HN -0.341 nan 8.210 nan 0.000 0.488 179 V N 6.131 126.047 119.914 0.003 0.000 2.461 179 V HA 0.379 4.497 4.120 -0.004 0.000 0.275 179 V C -0.046 176.044 176.094 -0.008 0.000 1.047 179 V CA -0.267 62.045 62.300 0.019 0.000 0.955 179 V CB 0.974 32.842 31.823 0.075 0.000 0.988 179 V HN 0.613 nan 8.190 nan 0.000 0.471 180 I N 5.948 126.522 120.570 0.007 0.000 2.468 180 I HA 0.416 4.584 4.170 -0.004 0.000 0.284 180 I C -1.370 174.751 176.117 0.006 0.000 1.038 180 I CA -1.067 60.242 61.300 0.015 0.000 1.083 180 I CB 1.498 39.486 38.000 -0.019 0.000 1.223 180 I HN 0.581 nan 8.210 nan 0.000 0.443 181 Y N 6.303 126.709 120.300 0.176 0.000 2.854 181 Y HA 0.339 4.886 4.550 -0.004 0.000 0.330 181 Y C 0.396 176.476 175.900 0.301 0.000 1.037 181 Y CA -0.653 57.613 58.100 0.276 0.000 1.263 181 Y CB 0.885 39.582 38.460 0.394 0.000 1.120 181 Y HN 0.470 nan 8.280 nan 0.000 0.532 182 Q N 1.872 121.821 119.800 0.249 0.000 2.361 182 Q HA 0.253 4.591 4.340 -0.004 0.000 0.250 182 Q C -1.563 174.590 176.000 0.256 0.000 1.023 182 Q CA -0.620 55.305 55.803 0.203 0.000 0.915 182 Q CB 0.718 29.479 28.738 0.040 0.000 1.238 182 Q HN 0.581 nan 8.270 nan 0.000 0.451 183 Y N 6.340 126.752 120.300 0.187 0.000 2.345 183 Y HA 0.331 4.879 4.550 -0.004 0.000 0.331 183 Y C 0.192 176.152 175.900 0.100 0.000 0.959 183 Y CA -0.665 57.513 58.100 0.131 0.000 1.204 183 Y CB 0.653 39.185 38.460 0.119 0.000 1.135 183 Y HN 0.894 nan 8.280 nan 0.000 0.477 184 M N 1.601 121.064 119.600 -0.229 0.000 7.319 184 M HA -0.355 4.123 4.480 -0.004 0.000 0.313 184 M C 0.939 177.358 176.300 0.200 0.000 0.480 184 M CA 2.356 57.624 55.300 -0.053 0.000 1.311 184 M CB -1.404 31.061 32.600 -0.225 0.000 0.421 184 M HN 0.791 nan 8.290 nan 0.000 0.747 185 D N -0.105 120.396 120.400 0.168 0.000 2.349 185 D HA 0.181 4.819 4.640 -0.004 0.000 0.214 185 D C -0.035 176.325 176.300 0.100 0.000 1.063 185 D CA 0.220 54.332 54.000 0.187 0.000 0.847 185 D CB -0.246 40.605 40.800 0.086 0.000 0.933 185 D HN 0.493 nan 8.370 nan 0.000 0.513 186 D N 0.979 121.453 120.400 0.124 0.000 2.280 186 D HA 0.412 5.050 4.640 -0.004 0.000 0.236 186 D C -0.499 175.960 176.300 0.264 0.000 1.082 186 D CA -0.612 53.490 54.000 0.171 0.000 0.834 186 D CB 0.967 41.880 40.800 0.188 0.000 1.100 186 D HN 0.171 nan 8.370 nan 0.000 0.486 187 L N 1.755 123.123 121.223 0.242 0.000 2.408 187 L HA 0.569 4.907 4.340 -0.004 0.000 0.268 187 L C -1.205 175.855 176.870 0.317 0.000 0.986 187 L CA -1.422 53.586 54.840 0.280 0.000 0.820 187 L CB 1.641 43.770 42.059 0.117 0.000 1.303 187 L HN 0.314 nan 8.230 nan 0.000 0.411 188 Y N 3.467 123.901 120.300 0.224 0.000 2.367 188 Y HA 0.710 5.257 4.550 -0.004 0.000 0.342 188 Y C -0.979 174.957 175.900 0.060 0.000 0.979 188 Y CA -0.627 57.496 58.100 0.037 0.000 1.161 188 Y CB 1.357 39.613 38.460 -0.340 0.000 1.155 188 Y HN 0.501 nan 8.280 nan 0.000 0.503 189 V N 5.566 125.274 119.914 -0.343 0.000 2.667 189 V HA 0.943 5.061 4.120 -0.004 0.000 0.308 189 V C 0.141 175.957 176.094 -0.464 0.000 1.048 189 V CA -0.233 61.858 62.300 -0.347 0.000 0.928 189 V CB 1.307 33.028 31.823 -0.170 0.000 1.004 189 V HN 1.038 nan 8.190 nan 0.000 0.444 190 G N 1.540 110.159 108.800 -0.303 0.000 2.402 190 G HA2 0.526 4.484 3.960 -0.004 0.000 0.301 190 G HA3 0.526 4.484 3.960 -0.004 0.000 0.301 190 G C -1.231 173.669 174.900 -0.000 0.000 1.615 190 G CA 0.103 45.144 45.100 -0.098 0.000 0.889 190 G HN 0.888 nan 8.290 nan 0.000 0.647 191 S N -0.946 114.834 115.700 0.133 0.000 2.656 191 S HA 0.559 5.027 4.470 -0.004 0.000 0.273 191 S C -0.980 173.612 174.600 -0.014 0.000 1.168 191 S CA -0.555 57.680 58.200 0.058 0.000 0.817 191 S CB 1.780 65.040 63.200 0.099 0.000 1.146 191 S HN 0.456 nan 8.310 nan 0.000 0.475 192 D N 1.890 122.278 120.400 -0.020 0.000 2.504 192 D HA 0.204 4.842 4.640 -0.004 0.000 0.243 192 D C 0.628 176.906 176.300 -0.036 0.000 1.203 192 D CA 0.187 54.159 54.000 -0.047 0.000 0.847 192 D CB -0.137 40.642 40.800 -0.035 0.000 0.973 192 D HN 0.285 nan 8.370 nan 0.000 0.490 193 L N -0.089 121.122 121.223 -0.021 0.000 2.977 193 L HA 0.218 4.555 4.340 -0.004 0.000 0.175 193 L C 0.744 177.589 176.870 -0.042 0.000 1.360 193 L CA -0.321 54.525 54.840 0.010 0.000 1.392 193 L CB 0.650 42.780 42.059 0.119 0.000 2.342 193 L HN -0.151 nan 8.230 nan 0.000 0.524 194 E N -0.390 119.809 120.200 -0.002 0.000 2.369 194 E HA 0.235 4.582 4.350 -0.004 0.000 0.270 194 E C 0.996 177.610 176.600 0.024 0.000 0.909 194 E CA -0.663 55.725 56.400 -0.019 0.000 0.775 194 E CB 2.000 31.699 29.700 -0.002 0.000 1.270 194 E HN 0.387 nan 8.360 nan 0.000 0.445 195 I N 0.751 121.323 120.570 0.003 0.000 2.141 195 I HA -0.359 3.809 4.170 -0.004 0.000 0.243 195 I C 1.933 178.102 176.117 0.087 0.000 1.035 195 I CA 2.395 63.722 61.300 0.045 0.000 1.302 195 I CB -1.288 36.727 38.000 0.025 0.000 1.006 195 I HN 0.674 nan 8.210 nan 0.000 0.413 196 G N 0.437 109.274 108.800 0.061 0.000 2.552 196 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.216 196 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.216 196 G C 1.467 176.411 174.900 0.074 0.000 1.240 196 G CA 0.962 46.098 45.100 0.059 0.000 0.796 196 G HN 0.437 nan 8.290 nan 0.000 0.568 197 Q N -0.683 119.162 119.800 0.075 0.000 2.167 197 Q HA -0.005 4.333 4.340 -0.004 0.000 0.202 197 Q C 2.153 178.213 176.000 0.099 0.000 0.970 197 Q CA 1.399 57.245 55.803 0.073 0.000 0.855 197 Q CB -0.376 28.397 28.738 0.059 0.000 0.911 197 Q HN 0.754 nan 8.270 nan 0.000 0.438 198 H N 0.775 119.859 119.070 0.023 0.000 2.256 198 H HA 0.021 4.574 4.556 -0.004 0.000 0.299 198 H C 1.793 177.145 175.328 0.039 0.000 1.071 198 H CA 1.749 57.813 56.048 0.027 0.000 1.280 198 H CB 0.182 29.954 29.762 0.017 0.000 1.370 198 H HN 0.032 nan 8.280 nan 0.000 0.490 199 R N -0.807 119.778 120.500 0.143 0.000 2.170 199 R HA -0.118 4.220 4.340 -0.004 0.000 0.242 199 R C 2.040 178.366 176.300 0.043 0.000 1.145 199 R CA 1.724 57.870 56.100 0.077 0.000 0.984 199 R CB -0.181 30.173 30.300 0.090 0.000 0.869 199 R HN 0.426 nan 8.270 nan 0.000 0.455 200 T N 0.536 115.119 114.554 0.049 0.000 2.896 200 T HA -0.022 4.326 4.350 -0.004 0.000 0.263 200 T C 1.654 176.385 174.700 0.051 0.000 1.050 200 T CA 0.669 62.798 62.100 0.048 0.000 1.140 200 T CB 0.088 68.985 68.868 0.048 0.000 0.877 200 T HN 0.049 nan 8.240 nan 0.000 0.457 201 K N 1.094 121.512 120.400 0.030 0.000 2.155 201 K HA 0.167 4.485 4.320 -0.004 0.000 0.203 201 K C 2.149 178.781 176.600 0.054 0.000 1.052 201 K CA 0.722 57.045 56.287 0.060 0.000 0.948 201 K CB -0.453 32.049 32.500 0.003 0.000 0.728 201 K HN 0.402 nan 8.250 nan 0.000 0.448 202 I N 1.043 121.589 120.570 -0.041 0.000 2.252 202 I HA -0.210 3.957 4.170 -0.004 0.000 0.245 202 I C 2.125 178.238 176.117 -0.006 0.000 1.102 202 I CA 1.065 62.331 61.300 -0.058 0.000 1.385 202 I CB -0.110 37.853 38.000 -0.061 0.000 1.064 202 I HN 0.103 nan 8.210 nan 0.000 0.414 203 E N 0.506 120.723 120.200 0.030 0.000 2.208 203 E HA -0.222 4.126 4.350 -0.004 0.000 0.193 203 E C 1.923 178.573 176.600 0.082 0.000 0.988 203 E CA 0.764 57.195 56.400 0.051 0.000 0.828 203 E CB -0.023 29.710 29.700 0.055 0.000 0.763 203 E HN 0.523 nan 8.360 nan 0.000 0.478 204 E N 0.509 120.779 120.200 0.116 0.000 2.152 204 E HA -0.093 4.254 4.350 -0.004 0.000 0.192 204 E C 2.123 178.884 176.600 0.268 0.000 0.983 204 E CA 0.302 56.827 56.400 0.208 0.000 0.818 204 E CB 0.150 30.001 29.700 0.252 0.000 0.758 204 E HN 0.152 nan 8.360 nan 0.000 0.467 205 L N 0.209 121.480 121.223 0.079 0.000 2.168 205 L HA 0.001 4.339 4.340 -0.004 0.000 0.203 205 L C 2.718 179.525 176.870 -0.106 0.000 1.078 205 L CA 0.551 55.227 54.840 -0.274 0.000 0.780 205 L CB -0.128 41.615 42.059 -0.527 0.000 0.939 205 L HN 0.028 nan 8.230 nan 0.000 0.451 206 R N -0.431 120.053 120.500 -0.028 0.000 2.073 206 R HA -0.235 4.103 4.340 -0.004 0.000 0.234 206 R C 2.112 178.469 176.300 0.096 0.000 1.134 206 R CA 1.841 57.953 56.100 0.020 0.000 0.952 206 R CB -0.072 30.246 30.300 0.029 0.000 0.850 206 R HN 0.311 nan 8.270 nan 0.000 0.433 207 Q N -0.864 119.005 119.800 0.115 0.000 2.369 207 Q HA -0.121 4.217 4.340 -0.004 0.000 0.206 207 Q C 1.700 177.800 176.000 0.166 0.000 0.963 207 Q CA 1.062 56.942 55.803 0.128 0.000 0.894 207 Q CB -0.138 28.663 28.738 0.105 0.000 0.965 207 Q HN 0.441 nan 8.270 nan 0.000 0.475 208 H N -0.392 118.738 119.070 0.100 0.000 2.403 208 H HA 0.044 4.597 4.556 -0.004 0.000 0.298 208 H C 1.544 177.006 175.328 0.222 0.000 1.059 208 H CA 1.093 57.243 56.048 0.169 0.000 1.363 208 H CB 0.172 30.026 29.762 0.153 0.000 1.410 208 H HN 0.247 nan 8.280 nan 0.000 0.528 209 L N -0.001 121.422 121.223 0.333 0.000 2.068 209 L HA -0.134 4.204 4.340 -0.004 0.000 0.204 209 L C 2.757 179.787 176.870 0.268 0.000 1.076 209 L CA 0.254 55.268 54.840 0.289 0.000 0.753 209 L CB -0.375 41.756 42.059 0.121 0.000 0.910 209 L HN 0.220 nan 8.230 nan 0.000 0.439 210 L N 0.723 122.068 121.223 0.202 0.000 2.089 210 L HA -0.275 4.063 4.340 -0.004 0.000 0.213 210 L C 2.711 179.655 176.870 0.123 0.000 1.079 210 L CA 2.009 56.955 54.840 0.176 0.000 0.758 210 L CB -0.774 41.377 42.059 0.154 0.000 0.891 210 L HN 0.330 nan 8.230 nan 0.000 0.433 211 R N -1.422 119.128 120.500 0.084 0.000 2.189 211 R HA -0.181 4.156 4.340 -0.004 0.000 0.218 211 R C 1.499 177.743 176.300 -0.092 0.000 1.074 211 R CA 1.121 57.190 56.100 -0.052 0.000 0.991 211 R CB -0.627 29.577 30.300 -0.159 0.000 0.883 211 R HN 0.376 nan 8.270 nan 0.000 0.457 212 W N 0.031 121.359 121.300 0.047 0.000 3.325 212 W HA 0.351 5.009 4.660 -0.004 0.000 0.370 212 W C 0.615 177.176 176.519 0.069 0.000 1.169 212 W CA 0.242 57.620 57.345 0.056 0.000 1.874 212 W CB 0.601 30.110 29.460 0.083 0.000 1.076 212 W HN 0.331 nan 8.180 nan 0.000 0.684 213 G N 1.338 110.295 108.800 0.262 0.000 2.198 213 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.257 213 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.257 213 G C -0.671 174.366 174.900 0.228 0.000 1.042 213 G CA -0.233 44.997 45.100 0.218 0.000 0.791 213 G HN 0.162 nan 8.290 nan 0.000 0.502 214 L N 0.199 121.561 121.223 0.232 0.000 2.490 214 L HA 0.435 4.773 4.340 -0.004 0.000 0.256 214 L C -0.000 176.990 176.870 0.200 0.000 1.089 214 L CA -1.079 53.882 54.840 0.201 0.000 0.916 214 L CB 0.811 42.965 42.059 0.158 0.000 1.188 214 L HN 0.307 nan 8.230 nan 0.000 0.476 215 Y N 1.985 122.338 120.300 0.089 0.000 2.304 215 Y HA 0.531 5.079 4.550 -0.004 0.000 0.327 215 Y C 0.463 176.395 175.900 0.054 0.000 1.209 215 Y CA -0.684 57.455 58.100 0.066 0.000 1.299 215 Y CB 1.233 39.728 38.460 0.059 0.000 1.249 215 Y HN 0.540 nan 8.280 nan 0.000 0.519 216 T N 5.641 119.710 114.554 -0.808 0.000 3.064 216 T HA 0.452 4.799 4.350 -0.004 0.000 0.367 216 T C -2.716 171.393 174.700 -0.985 0.000 1.202 216 T CA -2.043 59.640 62.100 -0.695 0.000 1.133 216 T CB 0.763 69.458 68.868 -0.288 0.000 1.074 216 T HN 0.394 nan 8.240 nan 0.000 0.519 217 P HA 0.029 nan 4.420 nan 0.000 0.271 217 P C 0.553 177.743 177.300 -0.183 0.000 1.228 217 P CA -0.174 62.657 63.100 -0.447 0.000 0.797 217 P CB 0.458 32.081 31.700 -0.128 0.000 0.914 218 D N 0.067 120.455 120.400 -0.020 0.000 2.413 218 D HA -0.111 4.526 4.640 -0.004 0.000 0.262 218 D C 0.616 176.900 176.300 -0.028 0.000 1.254 218 D CA 0.973 54.971 54.000 -0.004 0.000 0.942 218 D CB -0.404 40.419 40.800 0.039 0.000 0.937 218 D HN 0.429 nan 8.370 nan 0.000 0.508 219 Q N 1.169 120.929 119.800 -0.067 0.000 2.823 219 Q HA 0.053 4.391 4.340 -0.004 0.000 0.370 219 Q C -0.200 175.735 176.000 -0.109 0.000 1.110 219 Q CA -0.331 55.431 55.803 -0.069 0.000 0.990 219 Q CB 0.014 28.712 28.738 -0.066 0.000 1.383 219 Q HN 0.231 nan 8.270 nan 0.000 0.430 220 K N -1.194 119.149 120.400 -0.095 0.000 2.221 220 K HA 0.368 4.686 4.320 -0.004 0.000 0.243 220 K C -0.628 175.910 176.600 -0.103 0.000 0.968 220 K CA -0.993 55.219 56.287 -0.124 0.000 0.846 220 K CB 1.232 33.684 32.500 -0.079 0.000 1.141 220 K HN 0.044 nan 8.250 nan 0.000 0.434 221 H N 1.828 120.773 119.070 -0.209 0.000 2.852 221 H HA 0.002 4.556 4.556 -0.004 0.000 0.362 221 H C 0.510 175.678 175.328 -0.267 0.000 1.122 221 H CA 0.263 56.047 56.048 -0.439 0.000 1.419 221 H CB 0.832 30.012 29.762 -0.969 0.000 1.401 221 H HN 0.615 nan 8.280 nan 0.000 0.609 222 Q N 2.158 121.918 119.800 -0.067 0.000 2.997 222 Q HA 0.193 4.530 4.340 -0.004 0.000 0.214 222 Q C 0.669 176.858 176.000 0.316 0.000 1.153 222 Q CA -0.239 55.630 55.803 0.109 0.000 0.478 222 Q CB 0.358 29.165 28.738 0.115 0.000 5.352 222 Q HN 0.546 nan 8.270 nan 0.000 0.337 223 K N -0.148 120.439 120.400 0.313 0.000 2.464 223 K HA 0.230 4.547 4.320 -0.004 0.000 0.206 223 K C 0.106 176.812 176.600 0.177 0.000 1.186 223 K CA -0.007 56.447 56.287 0.279 0.000 0.990 223 K CB 0.954 33.531 32.500 0.129 0.000 1.003 223 K HN 0.320 nan 8.250 nan 0.000 0.562 224 E N 1.537 121.862 120.200 0.208 0.000 2.371 224 E HA 0.031 4.379 4.350 -0.004 0.000 0.257 224 E C -1.960 174.657 176.600 0.028 0.000 1.134 224 E CA -1.910 54.539 56.400 0.082 0.000 0.919 224 E CB 0.467 30.212 29.700 0.074 0.000 1.025 224 E HN -0.199 nan 8.360 nan 0.000 0.438 225 P HA -0.169 nan 4.420 nan 0.000 0.216 225 P C -2.012 175.154 177.300 -0.224 0.000 1.167 225 P CA 1.449 64.338 63.100 -0.352 0.000 0.914 225 P CB -1.053 30.324 31.700 -0.538 0.000 0.793 226 P HA -0.074 nan 4.420 nan 0.000 0.243 226 P C -0.711 176.701 177.300 0.186 0.000 1.134 226 P CA 1.208 64.331 63.100 0.037 0.000 1.109 226 P CB -1.411 30.323 31.700 0.057 0.000 1.140 227 F N 2.908 122.741 119.950 -0.196 0.000 2.359 227 F HA 0.262 4.787 4.527 -0.004 0.000 0.370 227 F C 0.744 176.568 175.800 0.039 0.000 1.077 227 F CA -1.127 56.602 58.000 -0.451 0.000 1.136 227 F CB 0.891 39.670 39.000 -0.369 0.000 1.387 227 F HN 0.068 nan 8.300 nan 0.000 0.468 228 L N 4.862 126.314 121.223 0.381 0.000 2.536 228 L HA 0.073 4.411 4.340 -0.004 0.000 0.282 228 L C -1.127 176.094 176.870 0.584 0.000 1.174 228 L CA 0.062 55.178 54.840 0.460 0.000 0.989 228 L CB -0.096 42.156 42.059 0.322 0.000 1.311 228 L HN 0.620 nan 8.230 nan 0.000 0.455 229 W N 7.502 129.020 121.300 0.363 0.000 2.538 229 W HA 0.385 5.042 4.660 -0.004 0.000 0.322 229 W C -0.103 176.583 176.519 0.279 0.000 1.028 229 W CA -0.951 56.563 57.345 0.281 0.000 1.228 229 W CB 1.028 30.630 29.460 0.236 0.000 1.356 229 W HN 0.340 nan 8.180 nan 0.000 0.452 230 M N 5.253 124.568 119.600 -0.475 0.000 2.503 230 M HA -0.189 4.289 4.480 -0.004 0.000 0.199 230 M C 0.880 177.080 176.300 -0.167 0.000 0.466 230 M CA 1.777 56.785 55.300 -0.487 0.000 0.510 230 M CB -2.319 29.677 32.600 -1.006 0.000 1.858 230 M HN 1.345 nan 8.290 nan 0.000 0.799 231 G N -0.053 108.700 108.800 -0.079 0.000 2.353 231 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.294 231 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.294 231 G C -0.472 174.290 174.900 -0.230 0.000 1.077 231 G CA 0.593 45.614 45.100 -0.133 0.000 1.098 231 G HN 0.651 nan 8.290 nan 0.000 0.511 232 Y N -1.232 119.188 120.300 0.199 0.000 3.141 232 Y HA 0.711 5.259 4.550 -0.004 0.000 0.290 232 Y C 0.236 176.305 175.900 0.282 0.000 1.817 232 Y CA -0.780 57.479 58.100 0.264 0.000 1.067 232 Y CB 1.096 39.726 38.460 0.283 0.000 1.645 232 Y HN 0.177 nan 8.280 nan 0.000 0.470 233 E N 0.808 121.334 120.200 0.545 0.000 2.768 233 E HA 0.399 4.747 4.350 -0.004 0.000 0.290 233 E C -2.192 174.691 176.600 0.471 0.000 1.100 233 E CA -0.176 56.482 56.400 0.430 0.000 0.768 233 E CB 0.299 30.230 29.700 0.384 0.000 1.501 233 E HN 0.413 nan 8.360 nan 0.000 0.384 234 L N 4.748 126.216 121.223 0.409 0.000 2.385 234 L HA 0.316 4.654 4.340 -0.004 0.000 0.285 234 L C 0.079 177.070 176.870 0.200 0.000 1.125 234 L CA -0.029 55.026 54.840 0.358 0.000 0.890 234 L CB -0.447 41.772 42.059 0.266 0.000 1.251 234 L HN 0.537 nan 8.230 nan 0.000 0.445 235 H N 4.204 123.375 119.070 0.168 0.000 2.597 235 H HA 0.195 4.749 4.556 -0.004 0.000 0.370 235 H C -1.187 174.175 175.328 0.057 0.000 1.281 235 H CA -1.205 54.875 56.048 0.054 0.000 1.422 235 H CB 0.283 30.070 29.762 0.041 0.000 1.524 235 H HN 0.314 nan 8.280 nan 0.000 0.607 236 P HA -0.134 nan 4.420 nan 0.000 0.216 236 P C -0.157 177.222 177.300 0.131 0.000 1.150 236 P CA 1.670 64.760 63.100 -0.016 0.000 0.837 236 P CB 0.478 32.142 31.700 -0.060 0.000 0.786 237 D N -1.962 118.572 120.400 0.223 0.000 2.479 237 D HA 0.108 4.746 4.640 -0.004 0.000 0.221 237 D C 0.615 177.086 176.300 0.285 0.000 1.104 237 D CA 0.383 54.545 54.000 0.269 0.000 0.849 237 D CB 0.453 41.323 40.800 0.117 0.000 1.072 237 D HN 0.198 nan 8.370 nan 0.000 0.502 238 K N 0.208 120.721 120.400 0.189 0.000 2.331 238 K HA 0.642 4.960 4.320 -0.004 0.000 0.238 238 K C -1.094 175.586 176.600 0.134 0.000 1.058 238 K CA -1.119 55.178 56.287 0.016 0.000 0.871 238 K CB 2.271 34.551 32.500 -0.367 0.000 1.292 238 K HN 0.049 nan 8.250 nan 0.000 0.470 239 W N -0.484 120.726 121.300 -0.149 0.000 3.707 239 W HA 0.460 5.117 4.660 -0.004 0.000 0.294 239 W C -1.834 174.662 176.519 -0.038 0.000 1.248 239 W CA -0.596 56.696 57.345 -0.088 0.000 1.217 239 W CB 0.743 30.032 29.460 -0.287 0.000 1.306 239 W HN 0.580 nan 8.180 nan 0.000 0.532 240 T N 1.468 116.103 114.554 0.135 0.000 2.896 240 T HA 0.606 4.954 4.350 -0.004 0.000 0.297 240 T C -0.181 174.701 174.700 0.303 0.000 1.108 240 T CA -0.155 61.921 62.100 -0.040 0.000 1.004 240 T CB 1.467 70.304 68.868 -0.052 0.000 1.159 240 T HN 0.909 nan 8.240 nan 0.000 0.499 241 V N 1.740 121.780 119.914 0.209 0.000 3.385 241 V HA 0.553 4.671 4.120 -0.004 0.000 0.301 241 V C 0.581 176.826 176.094 0.251 0.000 1.082 241 V CA -0.825 61.676 62.300 0.335 0.000 1.085 241 V CB 0.191 32.128 31.823 0.190 0.000 1.152 241 V HN 0.956 nan 8.190 nan 0.000 0.465 242 Q N 2.880 122.806 119.800 0.209 0.000 2.263 242 Q HA 0.156 4.493 4.340 -0.004 0.000 0.289 242 Q C -2.129 173.972 176.000 0.169 0.000 1.061 242 Q CA -1.021 54.878 55.803 0.159 0.000 0.927 242 Q CB 0.160 28.949 28.738 0.085 0.000 1.154 242 Q HN 0.739 nan 8.270 nan 0.000 0.378 243 P HA -0.136 nan 4.420 nan 0.000 0.243 243 P C -0.464 176.904 177.300 0.113 0.000 1.134 243 P CA 0.499 63.677 63.100 0.129 0.000 1.109 243 P CB -0.260 31.504 31.700 0.105 0.000 1.140 244 I N 4.539 125.197 120.570 0.146 0.000 2.556 244 I HA 0.002 4.170 4.170 -0.004 0.000 0.284 244 I C 0.249 176.411 176.117 0.075 0.000 1.114 244 I CA -0.338 61.035 61.300 0.122 0.000 1.418 244 I CB 0.809 38.919 38.000 0.182 0.000 1.394 244 I HN 0.080 nan 8.210 nan 0.000 0.552 245 V N 7.266 127.209 119.914 0.049 0.000 2.284 245 V HA 0.351 4.469 4.120 -0.004 0.000 0.274 245 V C -0.135 175.979 176.094 0.032 0.000 1.023 245 V CA -0.909 61.411 62.300 0.035 0.000 0.808 245 V CB 0.482 32.321 31.823 0.026 0.000 1.035 245 V HN 0.645 nan 8.190 nan 0.000 0.445 246 L N 3.459 124.701 121.223 0.032 0.000 2.455 246 L HA 0.649 4.987 4.340 -0.004 0.000 0.272 246 L C -1.882 175.032 176.870 0.073 0.000 1.174 246 L CA -1.226 53.641 54.840 0.044 0.000 0.869 246 L CB -0.177 41.897 42.059 0.023 0.000 1.130 246 L HN 0.375 nan 8.230 nan 0.000 0.474 247 P HA 0.267 nan 4.420 nan 0.000 0.281 247 P C -1.420 176.050 177.300 0.283 0.000 1.252 247 P CA -0.261 62.922 63.100 0.139 0.000 0.778 247 P CB 1.242 33.027 31.700 0.141 0.000 0.895 248 E N 2.514 122.822 120.200 0.179 0.000 2.244 248 E HA 0.539 4.887 4.350 -0.004 0.000 0.260 248 E C -0.841 175.717 176.600 -0.070 0.000 0.884 248 E CA -0.845 55.714 56.400 0.266 0.000 0.777 248 E CB 1.807 31.626 29.700 0.198 0.000 1.197 248 E HN 0.281 nan 8.360 nan 0.000 0.416 249 K N 2.248 122.346 120.400 -0.503 0.000 2.482 249 K HA 0.388 4.706 4.320 -0.004 0.000 0.257 249 K C -0.605 175.613 176.600 -0.637 0.000 0.969 249 K CA -1.043 54.863 56.287 -0.635 0.000 0.842 249 K CB 1.647 33.669 32.500 -0.797 0.000 1.359 249 K HN 0.107 nan 8.250 nan 0.000 0.441 250 D N 0.997 121.185 120.400 -0.352 0.000 2.108 250 D HA -0.113 4.525 4.640 -0.004 0.000 0.190 250 D C 0.115 176.284 176.300 -0.219 0.000 0.995 250 D CA 1.665 55.558 54.000 -0.178 0.000 0.834 250 D CB 0.108 40.837 40.800 -0.117 0.000 0.967 250 D HN 0.357 nan 8.370 nan 0.000 0.446 251 S N -1.133 114.361 115.700 -0.344 0.000 2.654 251 S HA 0.555 5.023 4.470 -0.004 0.000 0.283 251 S C -0.890 173.421 174.600 -0.481 0.000 1.180 251 S CA -0.709 57.368 58.200 -0.205 0.000 1.021 251 S CB 1.056 64.197 63.200 -0.098 0.000 1.018 251 S HN 0.187 nan 8.310 nan 0.000 0.532 252 W N 0.205 121.497 121.300 -0.013 0.000 3.033 252 W HA 0.552 5.210 4.660 -0.004 0.000 0.336 252 W C 0.102 176.613 176.519 -0.014 0.000 1.173 252 W CA -0.735 56.602 57.345 -0.014 0.000 1.185 252 W CB 0.871 30.323 29.460 -0.014 0.000 1.425 252 W HN 0.701 nan 8.180 nan 0.000 0.536 253 T N -2.920 111.761 114.554 0.211 0.000 2.927 253 T HA 0.439 4.786 4.350 -0.004 0.000 0.286 253 T C 0.544 175.310 174.700 0.109 0.000 1.040 253 T CA -0.732 61.437 62.100 0.115 0.000 1.010 253 T CB 1.165 70.067 68.868 0.057 0.000 1.177 253 T HN 0.198 nan 8.240 nan 0.000 0.546 254 V N 1.288 121.241 119.914 0.064 0.000 2.332 254 V HA -0.166 3.951 4.120 -0.004 0.000 0.248 254 V C 2.821 178.943 176.094 0.047 0.000 1.055 254 V CA 2.389 64.716 62.300 0.045 0.000 1.038 254 V CB -1.216 30.623 31.823 0.026 0.000 0.651 254 V HN 0.955 nan 8.190 nan 0.000 0.450 255 N N 0.651 119.377 118.700 0.044 0.000 2.142 255 N HA -0.166 4.571 4.740 -0.004 0.000 0.186 255 N C 1.405 176.952 175.510 0.062 0.000 1.023 255 N CA 1.674 54.746 53.050 0.037 0.000 0.852 255 N CB -0.338 38.161 38.487 0.020 0.000 0.998 255 N HN 0.437 nan 8.380 nan 0.000 0.424 256 D N -0.322 120.138 120.400 0.099 0.000 2.310 256 D HA -0.075 4.562 4.640 -0.004 0.000 0.212 256 D C 1.705 178.139 176.300 0.224 0.000 0.965 256 D CA 0.356 54.458 54.000 0.170 0.000 0.879 256 D CB -0.033 40.900 40.800 0.221 0.000 0.921 256 D HN 0.398 nan 8.370 nan 0.000 0.510 257 I N -0.469 120.188 120.570 0.144 0.000 2.703 257 I HA -0.138 4.029 4.170 -0.004 0.000 0.259 257 I C 1.723 177.855 176.117 0.025 0.000 1.151 257 I CA 0.546 61.879 61.300 0.053 0.000 1.470 257 I CB 0.248 38.248 38.000 -0.001 0.000 1.112 257 I HN -0.026 nan 8.210 nan 0.000 0.437 258 C N 0.772 120.092 119.300 0.034 0.000 2.429 258 C HA -0.148 4.310 4.460 -0.004 0.000 0.277 258 C C 2.409 177.413 174.990 0.023 0.000 1.262 258 C CA 0.812 59.842 59.018 0.020 0.000 1.733 258 C CB -1.179 26.572 27.740 0.018 0.000 2.010 258 C HN 0.395 nan 8.230 nan 0.000 0.483 259 K N 0.228 120.651 120.400 0.037 0.000 2.574 259 K HA -0.002 4.315 4.320 -0.004 0.000 0.193 259 K C 1.608 178.233 176.600 0.042 0.000 1.035 259 K CA 0.543 56.850 56.287 0.034 0.000 0.982 259 K CB -0.077 32.448 32.500 0.041 0.000 0.795 259 K HN 0.547 nan 8.250 nan 0.000 0.491 260 L N -0.681 120.567 121.223 0.041 0.000 2.433 260 L HA -0.023 4.315 4.340 -0.004 0.000 0.200 260 L C 1.928 178.800 176.870 0.003 0.000 1.059 260 L CA 0.282 55.137 54.840 0.024 0.000 0.835 260 L CB 0.144 42.198 42.059 -0.008 0.000 1.076 260 L HN -0.172 nan 8.230 nan 0.000 0.481 261 V N 0.528 120.437 119.914 -0.008 0.000 2.252 261 V HA -0.273 3.844 4.120 -0.004 0.000 0.249 261 V C 2.566 178.676 176.094 0.026 0.000 1.056 261 V CA 2.235 64.532 62.300 -0.005 0.000 1.022 261 V CB -1.412 30.404 31.823 -0.011 0.000 0.641 261 V HN 0.647 nan 8.190 nan 0.000 0.445 262 G N -1.147 107.672 108.800 0.031 0.000 2.448 262 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.219 262 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.219 262 G C 1.649 176.599 174.900 0.084 0.000 1.127 262 G CA 0.983 46.115 45.100 0.053 0.000 0.766 262 G HN 0.500 nan 8.290 nan 0.000 0.552 263 K N -0.713 119.723 120.400 0.060 0.000 2.228 263 K HA 0.164 4.482 4.320 -0.004 0.000 0.202 263 K C 2.193 178.871 176.600 0.130 0.000 1.051 263 K CA 0.205 56.539 56.287 0.079 0.000 0.960 263 K CB -0.085 32.436 32.500 0.036 0.000 0.743 263 K HN 0.253 nan 8.250 nan 0.000 0.458 264 L N 1.320 122.592 121.223 0.080 0.000 2.131 264 L HA -0.020 4.317 4.340 -0.004 0.000 0.206 264 L C 1.429 178.351 176.870 0.088 0.000 1.087 264 L CA 1.458 56.331 54.840 0.055 0.000 0.767 264 L CB -0.396 41.663 42.059 0.001 0.000 0.917 264 L HN 0.153 nan 8.230 nan 0.000 0.441 265 N N -0.784 117.979 118.700 0.106 0.000 2.166 265 N HA -0.266 4.471 4.740 -0.004 0.000 0.186 265 N C 1.635 177.247 175.510 0.170 0.000 1.019 265 N CA 1.449 54.566 53.050 0.112 0.000 0.856 265 N CB -0.578 37.973 38.487 0.108 0.000 0.993 265 N HN 0.588 nan 8.380 nan 0.000 0.426 266 W N 1.986 123.308 121.300 0.036 0.000 2.350 266 W HA -0.106 4.552 4.660 -0.004 0.000 0.289 266 W C 1.495 178.072 176.519 0.096 0.000 1.215 266 W CA 1.546 58.922 57.345 0.052 0.000 1.236 266 W CB -0.061 29.411 29.460 0.020 0.000 1.130 266 W HN 0.020 nan 8.180 nan 0.000 0.541 267 A N 0.020 122.942 122.820 0.171 0.000 2.206 267 A HA -0.032 4.286 4.320 -0.004 0.000 0.211 267 A C 1.890 179.555 177.584 0.135 0.000 1.158 267 A CA 1.237 53.382 52.037 0.180 0.000 0.761 267 A CB -0.698 18.432 19.000 0.218 0.000 0.801 267 A HN 0.200 nan 8.150 nan 0.000 0.473 268 S N 0.049 115.776 115.700 0.045 0.000 2.469 268 S HA -0.178 4.289 4.470 -0.004 0.000 0.238 268 S C 1.887 176.463 174.600 -0.041 0.000 0.998 268 S CA 1.256 59.459 58.200 0.005 0.000 0.957 268 S CB -0.197 62.998 63.200 -0.007 0.000 0.764 268 S HN 0.749 nan 8.310 nan 0.000 0.514 269 Q N 0.539 120.303 119.800 -0.060 0.000 1.921 269 Q HA -0.103 4.235 4.340 -0.004 0.000 0.208 269 Q C 2.290 178.264 176.000 -0.043 0.000 0.994 269 Q CA 1.811 57.598 55.803 -0.027 0.000 0.857 269 Q CB -0.288 28.438 28.738 -0.020 0.000 0.925 269 Q HN 0.554 nan 8.270 nan 0.000 0.421 270 I N -1.021 119.451 120.570 -0.162 0.000 2.494 270 I HA -0.094 4.073 4.170 -0.004 0.000 0.250 270 I C -0.089 175.813 176.117 -0.358 0.000 1.112 270 I CA 0.323 61.392 61.300 -0.385 0.000 1.438 270 I CB 0.344 37.916 38.000 -0.713 0.000 1.111 270 I HN 0.015 nan 8.210 nan 0.000 0.431 271 Y N 3.973 124.179 120.300 -0.157 0.000 2.436 271 Y HA 0.321 4.869 4.550 -0.004 0.000 0.336 271 Y C -2.093 173.731 175.900 -0.126 0.000 1.049 271 Y CA -2.871 55.150 58.100 -0.131 0.000 1.294 271 Y CB -0.350 38.054 38.460 -0.093 0.000 1.179 271 Y HN 0.132 nan 8.280 nan 0.000 0.520 272 P HA 0.297 nan 4.420 nan 0.000 0.290 272 P C 0.539 177.826 177.300 -0.022 0.000 1.275 272 P CA -0.026 63.049 63.100 -0.041 0.000 0.841 272 P CB 2.047 33.699 31.700 -0.080 0.000 1.042 273 G N 1.768 110.546 108.800 -0.038 0.000 2.234 273 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.260 273 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.260 273 G C 0.114 174.995 174.900 -0.031 0.000 0.987 273 G CA -0.177 44.905 45.100 -0.031 0.000 0.625 273 G HN 0.484 nan 8.290 nan 0.000 0.532 274 I N 2.661 123.215 120.570 -0.028 0.000 2.664 274 I HA 0.308 4.475 4.170 -0.004 0.000 0.284 274 I C 0.985 177.084 176.117 -0.029 0.000 1.154 274 I CA 0.521 61.800 61.300 -0.035 0.000 1.402 274 I CB 0.454 38.438 38.000 -0.026 0.000 1.395 274 I HN 0.466 nan 8.210 nan 0.000 0.545 275 K N 5.448 125.826 120.400 -0.036 0.000 2.346 275 K HA 0.880 5.198 4.320 -0.004 0.000 0.238 275 K C -0.546 176.031 176.600 -0.039 0.000 1.039 275 K CA -0.853 55.415 56.287 -0.031 0.000 0.861 275 K CB 2.272 34.752 32.500 -0.035 0.000 1.278 275 K HN 0.204 nan 8.250 nan 0.000 0.460 276 V N -2.110 117.783 119.914 -0.035 0.000 3.845 276 V HA 0.251 4.369 4.120 -0.004 0.000 0.603 276 V C 0.929 176.999 176.094 -0.041 0.000 1.846 276 V CA -0.583 61.692 62.300 -0.042 0.000 2.544 276 V CB 0.511 32.313 31.823 -0.035 0.000 1.176 276 V HN 0.969 nan 8.190 nan 0.000 0.653 277 R N 0.377 120.852 120.500 -0.041 0.000 2.073 277 R HA 0.031 4.369 4.340 -0.004 0.000 0.229 277 R C 1.751 178.026 176.300 -0.042 0.000 1.120 277 R CA 1.901 57.977 56.100 -0.040 0.000 0.967 277 R CB 0.160 30.435 30.300 -0.041 0.000 0.862 277 R HN 0.686 nan 8.270 nan 0.000 0.436 278 Q N 0.398 120.170 119.800 -0.048 0.000 2.204 278 Q HA -0.028 4.309 4.340 -0.004 0.000 0.198 278 Q C 2.280 178.245 176.000 -0.058 0.000 0.946 278 Q CA 0.491 56.264 55.803 -0.049 0.000 0.859 278 Q CB -0.088 28.620 28.738 -0.051 0.000 0.946 278 Q HN 0.287 nan 8.270 nan 0.000 0.474 279 L N 1.348 122.529 121.223 -0.069 0.000 1.990 279 L HA -0.233 4.104 4.340 -0.004 0.000 0.213 279 L C 2.454 179.281 176.870 -0.071 0.000 1.072 279 L CA 1.971 56.759 54.840 -0.087 0.000 0.755 279 L CB -0.333 41.667 42.059 -0.099 0.000 0.889 279 L HN 0.247 nan 8.230 nan 0.000 0.432 280 S N -1.481 114.187 115.700 -0.054 0.000 2.481 280 S HA -0.210 4.258 4.470 -0.004 0.000 0.231 280 S C 1.917 176.496 174.600 -0.034 0.000 0.996 280 S CA 0.802 58.978 58.200 -0.040 0.000 0.942 280 S CB -0.398 62.784 63.200 -0.031 0.000 0.768 280 S HN 0.370 nan 8.310 nan 0.000 0.520 281 K N 0.494 120.872 120.400 -0.037 0.000 2.442 281 K HA 0.018 4.336 4.320 -0.004 0.000 0.198 281 K C 1.490 178.074 176.600 -0.027 0.000 1.044 281 K CA 0.601 56.871 56.287 -0.030 0.000 0.948 281 K CB -0.157 32.324 32.500 -0.031 0.000 0.762 281 K HN 0.322 nan 8.250 nan 0.000 0.472 282 L N 0.550 121.753 121.223 -0.032 0.000 2.068 282 L HA -0.124 4.214 4.340 -0.004 0.000 0.204 282 L C 2.045 178.905 176.870 -0.017 0.000 1.076 282 L CA 0.931 55.755 54.840 -0.027 0.000 0.753 282 L CB -1.001 41.036 42.059 -0.037 0.000 0.910 282 L HN 0.243 nan 8.230 nan 0.000 0.439 283 L N 0.262 121.475 121.223 -0.017 0.000 2.270 283 L HA -0.188 4.149 4.340 -0.004 0.000 0.217 283 L C 1.250 178.116 176.870 -0.006 0.000 1.107 283 L CA 0.997 55.831 54.840 -0.009 0.000 0.772 283 L CB -1.234 40.819 42.059 -0.010 0.000 0.902 283 L HN 0.299 nan 8.230 nan 0.000 0.439 284 R N 0.322 120.817 120.500 -0.008 0.000 2.566 284 R HA 0.266 4.604 4.340 -0.004 0.000 0.273 284 R C 0.694 176.993 176.300 -0.002 0.000 0.981 284 R CA 0.791 56.888 56.100 -0.006 0.000 1.091 284 R CB -0.211 30.085 30.300 -0.007 0.000 0.924 284 R HN 0.334 nan 8.270 nan 0.000 0.411 285 G N 1.371 110.170 108.800 -0.000 0.000 2.770 285 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.686 285 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.686 285 G C -0.387 174.514 174.900 0.002 0.000 1.180 285 G CA -1.000 44.101 45.100 0.001 0.000 0.767 285 G HN 0.469 nan 8.290 nan 0.000 0.646 286 T N 4.219 118.774 114.554 0.003 0.000 3.333 286 T HA 0.233 4.581 4.350 -0.004 0.000 0.240 286 T C 0.794 175.496 174.700 0.003 0.000 0.961 286 T CA 0.362 62.464 62.100 0.003 0.000 1.215 286 T CB -0.164 68.707 68.868 0.004 0.000 1.031 286 T HN 0.474 nan 8.240 nan 0.000 0.709 287 K N 1.693 122.095 120.400 0.004 0.000 2.095 287 K HA 0.715 5.032 4.320 -0.004 0.000 0.252 287 K C 0.052 176.654 176.600 0.004 0.000 0.977 287 K CA -0.703 55.587 56.287 0.005 0.000 0.900 287 K CB 1.725 34.229 32.500 0.007 0.000 1.060 287 K HN 0.428 nan 8.250 nan 0.000 0.449 288 A N 2.014 124.837 122.820 0.005 0.000 2.305 288 A HA 0.318 4.635 4.320 -0.004 0.000 0.322 288 A C 1.375 178.962 177.584 0.005 0.000 1.187 288 A CA -0.677 51.361 52.037 0.003 0.000 0.825 288 A CB 0.194 19.194 19.000 0.000 0.000 1.164 288 A HN 0.815 nan 8.150 nan 0.000 0.498 289 L N 1.573 122.798 121.223 0.003 0.000 2.081 289 L HA -0.165 4.173 4.340 -0.004 0.000 0.212 289 L C 1.925 178.800 176.870 0.009 0.000 1.080 289 L CA 2.549 57.393 54.840 0.007 0.000 0.754 289 L CB -1.400 40.660 42.059 0.001 0.000 0.893 289 L HN 0.703 nan 8.230 nan 0.000 0.433 290 T N -2.970 111.585 114.554 0.002 0.000 3.067 290 T HA -0.017 4.331 4.350 -0.004 0.000 0.261 290 T C 0.851 175.555 174.700 0.006 0.000 1.110 290 T CA 0.049 62.150 62.100 0.000 0.000 1.113 290 T CB -0.484 68.379 68.868 -0.009 0.000 0.917 290 T HN 0.518 nan 8.240 nan 0.000 0.499 291 E N 1.815 122.021 120.200 0.009 0.000 2.493 291 E HA 0.160 4.507 4.350 -0.004 0.000 0.255 291 E C -0.675 175.940 176.600 0.024 0.000 0.999 291 E CA -0.374 56.034 56.400 0.013 0.000 0.934 291 E CB 0.443 30.150 29.700 0.012 0.000 0.940 291 E HN 0.178 nan 8.360 nan 0.000 0.473 292 V N 6.159 126.086 119.914 0.023 0.000 2.555 292 V HA 0.207 4.325 4.120 -0.004 0.000 0.286 292 V C 0.208 176.328 176.094 0.043 0.000 1.044 292 V CA -0.116 62.206 62.300 0.037 0.000 1.026 292 V CB 0.818 32.656 31.823 0.025 0.000 0.981 292 V HN 0.569 nan 8.190 nan 0.000 0.480 293 I N 7.367 127.977 120.570 0.067 0.000 2.571 293 I HA 0.619 4.786 4.170 -0.004 0.000 0.289 293 I C -2.535 173.631 176.117 0.081 0.000 1.115 293 I CA -2.124 59.211 61.300 0.058 0.000 1.045 293 I CB 2.636 40.661 38.000 0.042 0.000 1.238 293 I HN 0.492 nan 8.210 nan 0.000 0.424 294 P HA 0.280 nan 4.420 nan 0.000 0.280 294 P C -0.797 176.522 177.300 0.032 0.000 1.244 294 P CA -0.354 62.786 63.100 0.067 0.000 0.784 294 P CB 0.955 32.683 31.700 0.047 0.000 0.913 295 L N 2.224 123.458 121.223 0.020 0.000 2.456 295 L HA 0.138 4.475 4.340 -0.004 0.000 0.272 295 L C 1.248 178.098 176.870 -0.034 0.000 1.189 295 L CA -0.009 54.802 54.840 -0.048 0.000 0.846 295 L CB -0.127 41.865 42.059 -0.113 0.000 1.111 295 L HN 0.394 nan 8.230 nan 0.000 0.475 296 T N 0.765 115.292 114.554 -0.046 0.000 2.813 296 T HA -0.031 4.316 4.350 -0.004 0.000 0.297 296 T C 1.157 175.834 174.700 -0.038 0.000 1.036 296 T CA -0.470 61.609 62.100 -0.035 0.000 1.044 296 T CB 1.201 70.047 68.868 -0.037 0.000 0.993 296 T HN 0.702 nan 8.240 nan 0.000 0.535 297 E N 0.269 120.452 120.200 -0.028 0.000 2.153 297 E HA -0.177 4.170 4.350 -0.004 0.000 0.194 297 E C 1.471 178.049 176.600 -0.035 0.000 0.988 297 E CA 1.217 57.601 56.400 -0.027 0.000 0.811 297 E CB 0.127 29.815 29.700 -0.020 0.000 0.746 297 E HN 0.605 nan 8.360 nan 0.000 0.466 298 E N -0.044 120.133 120.200 -0.038 0.000 2.158 298 E HA -0.024 4.324 4.350 -0.004 0.000 0.191 298 E C 1.705 178.270 176.600 -0.057 0.000 0.982 298 E CA 0.916 57.290 56.400 -0.043 0.000 0.823 298 E CB -0.021 29.656 29.700 -0.039 0.000 0.766 298 E HN 0.328 nan 8.360 nan 0.000 0.468 299 A N 1.005 123.785 122.820 -0.067 0.000 1.929 299 A HA -0.160 4.158 4.320 -0.004 0.000 0.216 299 A C 1.786 179.303 177.584 -0.112 0.000 1.176 299 A CA 1.160 53.140 52.037 -0.094 0.000 0.628 299 A CB -0.280 18.658 19.000 -0.104 0.000 0.816 299 A HN 0.142 nan 8.150 nan 0.000 0.444 300 E N -0.845 119.299 120.200 -0.093 0.000 2.418 300 E HA -0.059 4.289 4.350 -0.004 0.000 0.197 300 E C 1.659 178.217 176.600 -0.070 0.000 1.026 300 E CA 0.470 56.817 56.400 -0.088 0.000 0.862 300 E CB -0.059 29.608 29.700 -0.055 0.000 0.799 300 E HN 0.542 nan 8.360 nan 0.000 0.518 301 L N 0.959 122.144 121.223 -0.064 0.000 2.102 301 L HA -0.063 4.275 4.340 -0.004 0.000 0.202 301 L C 1.877 178.709 176.870 -0.062 0.000 1.076 301 L CA 1.615 56.423 54.840 -0.053 0.000 0.761 301 L CB 0.057 42.089 42.059 -0.045 0.000 0.921 301 L HN -0.048 nan 8.230 nan 0.000 0.444 302 E N -0.301 119.856 120.200 -0.073 0.000 2.028 302 E HA -0.246 4.101 4.350 -0.004 0.000 0.191 302 E C 2.239 178.785 176.600 -0.090 0.000 0.988 302 E CA 1.470 57.824 56.400 -0.078 0.000 0.799 302 E CB -0.359 29.292 29.700 -0.081 0.000 0.755 302 E HN 0.450 nan 8.360 nan 0.000 0.447 303 L N 0.541 121.694 121.223 -0.116 0.000 2.261 303 L HA -0.201 4.137 4.340 -0.004 0.000 0.216 303 L C 2.219 179.031 176.870 -0.097 0.000 1.114 303 L CA 0.976 55.734 54.840 -0.136 0.000 0.777 303 L CB -0.100 41.831 42.059 -0.213 0.000 0.910 303 L HN 0.110 nan 8.230 nan 0.000 0.440 304 A N -0.109 122.666 122.820 -0.075 0.000 1.935 304 A HA -0.144 4.174 4.320 -0.004 0.000 0.214 304 A C 2.092 179.646 177.584 -0.050 0.000 1.178 304 A CA 1.023 53.030 52.037 -0.050 0.000 0.640 304 A CB -0.306 18.671 19.000 -0.038 0.000 0.825 304 A HN 0.637 nan 8.150 nan 0.000 0.447 305 E N -0.349 119.818 120.200 -0.056 0.000 2.158 305 E HA -0.122 4.226 4.350 -0.004 0.000 0.191 305 E C 1.228 177.787 176.600 -0.068 0.000 0.982 305 E CA 1.095 57.462 56.400 -0.054 0.000 0.823 305 E CB -0.393 29.276 29.700 -0.050 0.000 0.766 305 E HN 0.417 nan 8.360 nan 0.000 0.468 306 N N 1.185 119.836 118.700 -0.080 0.000 2.331 306 N HA -0.088 4.650 4.740 -0.004 0.000 0.180 306 N C 1.602 177.043 175.510 -0.115 0.000 1.019 306 N CA 0.772 53.761 53.050 -0.102 0.000 0.881 306 N CB -0.195 38.231 38.487 -0.101 0.000 0.972 306 N HN 0.186 nan 8.380 nan 0.000 0.435 307 R N 0.929 121.377 120.500 -0.087 0.000 2.189 307 R HA 0.045 4.383 4.340 -0.004 0.000 0.218 307 R C 1.081 177.337 176.300 -0.074 0.000 1.074 307 R CA 0.966 57.022 56.100 -0.074 0.000 0.991 307 R CB 0.178 30.453 30.300 -0.042 0.000 0.883 307 R HN 0.306 nan 8.270 nan 0.000 0.457 308 E N -0.207 119.950 120.200 -0.071 0.000 2.340 308 E HA -0.026 4.322 4.350 -0.004 0.000 0.194 308 E C 1.523 178.080 176.600 -0.072 0.000 0.996 308 E CA 0.147 56.512 56.400 -0.058 0.000 0.869 308 E CB 0.360 30.035 29.700 -0.040 0.000 0.835 308 E HN 0.276 nan 8.360 nan 0.000 0.493 309 I N 0.959 121.464 120.570 -0.108 0.000 2.617 309 I HA -0.147 4.021 4.170 -0.004 0.000 0.256 309 I C 2.141 178.112 176.117 -0.244 0.000 1.167 309 I CA 1.024 62.251 61.300 -0.122 0.000 1.469 309 I CB -0.728 37.198 38.000 -0.123 0.000 1.098 309 I HN 0.154 nan 8.210 nan 0.000 0.436 310 L N 0.396 121.409 121.223 -0.350 0.000 2.313 310 L HA -0.132 4.206 4.340 -0.004 0.000 0.214 310 L C 2.435 179.205 176.870 -0.166 0.000 1.119 310 L CA 0.642 55.178 54.840 -0.506 0.000 0.809 310 L CB -0.443 41.393 42.059 -0.372 0.000 0.933 310 L HN 0.143 nan 8.230 nan 0.000 0.449 311 K N 1.308 121.656 120.400 -0.086 0.000 2.097 311 K HA -0.132 4.186 4.320 -0.004 0.000 0.205 311 K C 0.943 177.561 176.600 0.030 0.000 1.050 311 K CA 0.713 56.992 56.287 -0.015 0.000 0.938 311 K CB -0.011 32.479 32.500 -0.017 0.000 0.718 311 K HN 0.163 nan 8.250 nan 0.000 0.442 312 E N 2.277 122.501 120.200 0.040 0.000 2.366 312 E HA 0.029 4.377 4.350 -0.004 0.000 0.266 312 E C -2.226 174.469 176.600 0.157 0.000 1.015 312 E CA -1.883 54.566 56.400 0.081 0.000 0.906 312 E CB 0.475 30.220 29.700 0.075 0.000 0.979 312 E HN 0.132 nan 8.360 nan 0.000 0.443 313 P HA 0.110 nan 4.420 nan 0.000 0.293 313 P C -0.881 176.422 177.300 0.005 0.000 1.300 313 P CA -0.348 62.798 63.100 0.077 0.000 0.792 313 P CB 1.159 32.894 31.700 0.057 0.000 0.925 314 V N 1.258 121.111 119.914 -0.102 0.000 3.130 314 V HA 0.748 4.866 4.120 -0.004 0.000 0.310 314 V C -0.659 175.228 176.094 -0.346 0.000 1.158 314 V CA -0.841 61.297 62.300 -0.270 0.000 1.029 314 V CB 2.236 33.839 31.823 -0.367 0.000 1.057 314 V HN 0.818 nan 8.190 nan 0.000 0.436 315 H N 0.140 118.976 119.070 -0.390 0.000 2.930 315 H HA 0.791 5.345 4.556 -0.004 0.000 0.371 315 H C -0.277 174.649 175.328 -0.670 0.000 1.169 315 H CA -0.254 55.467 56.048 -0.544 0.000 1.157 315 H CB 1.927 31.459 29.762 -0.383 0.000 1.789 315 H HN 1.069 nan 8.280 nan 0.000 0.547 316 G N 0.282 108.420 108.800 -1.102 0.000 2.568 316 G HA2 0.482 4.440 3.960 -0.004 0.000 0.293 316 G HA3 0.482 4.440 3.960 -0.004 0.000 0.293 316 G C -0.950 173.815 174.900 -0.225 0.000 1.347 316 G CA -0.485 44.061 45.100 -0.924 0.000 1.039 316 G HN 0.505 nan 8.290 nan 0.000 0.523 317 V N -1.360 118.717 119.914 0.271 0.000 3.074 317 V HA 0.659 4.776 4.120 -0.004 0.000 0.314 317 V C -1.326 174.865 176.094 0.161 0.000 1.117 317 V CA -1.042 61.382 62.300 0.206 0.000 1.014 317 V CB 1.939 33.862 31.823 0.165 0.000 1.057 317 V HN 0.609 nan 8.190 nan 0.000 0.438 318 Y N 2.229 122.680 120.300 0.250 0.000 2.307 318 Y HA 0.393 4.940 4.550 -0.004 0.000 0.324 318 Y C -0.178 175.825 175.900 0.173 0.000 1.238 318 Y CA -0.000 58.190 58.100 0.150 0.000 1.280 318 Y CB 0.717 39.216 38.460 0.065 0.000 1.248 318 Y HN 0.665 nan 8.280 nan 0.000 0.508 319 Y N 2.620 123.069 120.300 0.248 0.000 2.425 319 Y HA 0.110 4.657 4.550 -0.004 0.000 0.331 319 Y C -0.341 175.587 175.900 0.046 0.000 1.157 319 Y CA -0.613 57.551 58.100 0.107 0.000 1.372 319 Y CB 0.472 39.067 38.460 0.225 0.000 1.253 319 Y HN 0.543 nan 8.280 nan 0.000 0.536 320 D N 8.358 128.274 120.400 -0.808 0.000 2.481 320 D HA 0.234 4.872 4.640 -0.004 0.000 0.246 320 D C -2.076 173.546 176.300 -1.130 0.000 1.109 320 D CA -2.008 51.554 54.000 -0.730 0.000 0.845 320 D CB 2.245 42.850 40.800 -0.325 0.000 1.160 320 D HN 0.393 nan 8.370 nan 0.000 0.534 321 P HA -0.106 nan 4.420 nan 0.000 0.230 321 P C 1.037 178.195 177.300 -0.237 0.000 1.158 321 P CA 0.600 63.398 63.100 -0.505 0.000 0.769 321 P CB 0.429 32.022 31.700 -0.180 0.000 0.807 322 S N -1.439 114.121 115.700 -0.234 0.000 2.387 322 S HA 0.043 4.510 4.470 -0.004 0.000 0.221 322 S C 1.209 175.729 174.600 -0.133 0.000 1.041 322 S CA 0.151 58.266 58.200 -0.142 0.000 0.959 322 S CB -0.559 62.571 63.200 -0.117 0.000 0.843 322 S HN -0.063 nan 8.310 nan 0.000 0.488 323 K N 2.656 122.959 120.400 -0.161 0.000 2.276 323 K HA 0.245 4.563 4.320 -0.004 0.000 0.259 323 K C -0.308 176.208 176.600 -0.141 0.000 1.001 323 K CA -0.050 56.154 56.287 -0.137 0.000 0.927 323 K CB 0.028 32.446 32.500 -0.137 0.000 0.969 323 K HN 0.383 nan 8.250 nan 0.000 0.490 324 D N 0.945 121.266 120.400 -0.133 0.000 2.357 324 D HA 0.087 4.725 4.640 -0.004 0.000 0.242 324 D C -0.256 175.927 176.300 -0.195 0.000 1.153 324 D CA -0.206 53.706 54.000 -0.147 0.000 0.918 324 D CB 0.753 41.470 40.800 -0.138 0.000 1.181 324 D HN 0.055 nan 8.370 nan 0.000 0.435 325 L N 2.862 123.953 121.223 -0.220 0.000 2.319 325 L HA 0.310 4.648 4.340 -0.004 0.000 0.281 325 L C -0.844 175.831 176.870 -0.325 0.000 1.005 325 L CA -0.615 54.052 54.840 -0.288 0.000 0.828 325 L CB 0.984 42.857 42.059 -0.310 0.000 1.227 325 L HN 0.194 nan 8.230 nan 0.000 0.415 326 I N 2.764 123.110 120.570 -0.374 0.000 2.436 326 I HA 0.771 4.938 4.170 -0.004 0.000 0.289 326 I C -0.514 175.442 176.117 -0.267 0.000 1.010 326 I CA -0.999 60.083 61.300 -0.363 0.000 1.098 326 I CB 1.356 39.120 38.000 -0.393 0.000 1.266 326 I HN 0.648 nan 8.210 nan 0.000 0.434 327 A N 5.368 128.095 122.820 -0.155 0.000 2.256 327 A HA 0.508 4.826 4.320 -0.004 0.000 0.317 327 A C -0.147 177.577 177.584 0.234 0.000 1.318 327 A CA -0.511 51.577 52.037 0.085 0.000 0.894 327 A CB 0.480 19.547 19.000 0.111 0.000 1.165 327 A HN 0.834 nan 8.150 nan 0.000 0.525 328 E N 3.824 124.190 120.200 0.276 0.000 2.134 328 E HA 0.519 4.867 4.350 -0.004 0.000 0.278 328 E C -0.728 176.016 176.600 0.239 0.000 0.959 328 E CA -0.387 56.166 56.400 0.256 0.000 0.783 328 E CB 0.607 30.480 29.700 0.288 0.000 1.095 328 E HN 0.645 nan 8.360 nan 0.000 0.399 329 I N 3.115 123.797 120.570 0.187 0.000 2.863 329 I HA 0.382 4.550 4.170 -0.004 0.000 0.311 329 I C -0.177 176.054 176.117 0.190 0.000 1.026 329 I CA -0.920 60.498 61.300 0.197 0.000 1.077 329 I CB 1.745 39.790 38.000 0.074 0.000 1.262 329 I HN 0.620 nan 8.210 nan 0.000 0.461 330 Q N 2.145 122.100 119.800 0.258 0.000 2.479 330 Q HA 0.420 4.758 4.340 -0.004 0.000 0.276 330 Q C -1.535 174.602 176.000 0.229 0.000 0.989 330 Q CA -1.131 54.797 55.803 0.208 0.000 0.864 330 Q CB 2.587 31.389 28.738 0.106 0.000 1.444 330 Q HN 0.505 nan 8.270 nan 0.000 0.388 331 K N 0.964 121.390 120.400 0.044 0.000 2.174 331 K HA 0.177 4.495 4.320 -0.004 0.000 0.275 331 K C -0.190 176.258 176.600 -0.252 0.000 1.015 331 K CA -0.054 56.014 56.287 -0.364 0.000 0.933 331 K CB 1.101 33.216 32.500 -0.643 0.000 1.025 331 K HN 0.652 nan 8.250 nan 0.000 0.463 332 Q N 1.584 121.194 119.800 -0.316 0.000 2.505 332 Q HA 0.242 4.579 4.340 -0.004 0.000 0.184 332 Q C 0.710 176.599 176.000 -0.185 0.000 0.878 332 Q CA 0.543 56.234 55.803 -0.187 0.000 0.811 332 Q CB 0.181 28.847 28.738 -0.121 0.000 1.118 332 Q HN 0.844 nan 8.270 nan 0.000 0.605 333 G N 0.153 108.839 108.800 -0.191 0.000 2.857 333 G HA2 0.353 4.310 3.960 -0.004 0.000 0.217 333 G HA3 0.353 4.310 3.960 -0.004 0.000 0.217 333 G C -0.909 173.884 174.900 -0.178 0.000 1.357 333 G CA -0.469 44.545 45.100 -0.143 0.000 1.033 333 G HN 0.169 nan 8.290 nan 0.000 0.571 334 Q N 0.097 119.830 119.800 -0.112 0.000 2.324 334 Q HA 0.409 4.747 4.340 -0.004 0.000 0.257 334 Q C 0.894 176.839 176.000 -0.092 0.000 1.080 334 Q CA 0.688 56.438 55.803 -0.088 0.000 0.907 334 Q CB 0.878 29.594 28.738 -0.037 0.000 1.274 334 Q HN 1.114 nan 8.270 nan 0.000 0.434 335 G N 2.263 110.989 108.800 -0.123 0.000 2.148 335 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.254 335 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.254 335 G C -0.014 174.844 174.900 -0.070 0.000 0.981 335 G CA -0.295 44.784 45.100 -0.035 0.000 0.670 335 G HN 0.491 nan 8.290 nan 0.000 0.528 336 Q N -1.009 118.628 119.800 -0.272 0.000 2.282 336 Q HA 0.632 4.970 4.340 -0.004 0.000 0.260 336 Q C -0.855 174.903 176.000 -0.403 0.000 0.964 336 Q CA -0.257 55.427 55.803 -0.199 0.000 0.880 336 Q CB 1.301 29.952 28.738 -0.144 0.000 1.286 336 Q HN 0.413 nan 8.270 nan 0.000 0.445 337 W N 0.813 122.157 121.300 0.073 0.000 3.042 337 W HA 0.374 5.031 4.660 -0.004 0.000 0.337 337 W C -0.485 176.120 176.519 0.144 0.000 1.086 337 W CA -0.607 56.813 57.345 0.125 0.000 1.236 337 W CB 1.769 31.355 29.460 0.210 0.000 1.381 337 W HN 0.420 nan 8.180 nan 0.000 0.472 338 T N 0.263 115.015 114.554 0.331 0.000 2.841 338 T HA 0.713 5.061 4.350 -0.004 0.000 0.285 338 T C -1.085 173.747 174.700 0.219 0.000 0.991 338 T CA -0.704 61.501 62.100 0.176 0.000 0.966 338 T CB 1.049 69.944 68.868 0.046 0.000 0.962 338 T HN 0.365 nan 8.240 nan 0.000 0.438 339 Y N 0.710 121.078 120.300 0.115 0.000 2.598 339 Y HA 0.770 5.317 4.550 -0.004 0.000 0.340 339 Y C -0.537 175.405 175.900 0.070 0.000 1.038 339 Y CA -1.529 56.629 58.100 0.095 0.000 1.100 339 Y CB 1.666 40.181 38.460 0.093 0.000 1.281 339 Y HN 0.795 nan 8.280 nan 0.000 0.488 340 Q N 1.921 121.850 119.800 0.214 0.000 2.878 340 Q HA 0.494 4.832 4.340 -0.004 0.000 0.232 340 Q C -1.767 174.382 176.000 0.249 0.000 0.893 340 Q CA -0.461 55.407 55.803 0.109 0.000 0.742 340 Q CB 1.030 29.752 28.738 -0.027 0.000 1.354 340 Q HN 0.761 nan 8.270 nan 0.000 0.466 341 I N 4.024 124.776 120.570 0.302 0.000 2.452 341 I HA 0.243 4.410 4.170 -0.004 0.000 0.287 341 I C -0.471 175.815 176.117 0.281 0.000 1.079 341 I CA -0.366 61.109 61.300 0.292 0.000 1.387 341 I CB -0.232 37.933 38.000 0.275 0.000 1.404 341 I HN 0.604 nan 8.210 nan 0.000 0.522 342 Y N 4.153 124.452 120.300 -0.001 0.000 2.644 342 Y HA 0.473 5.020 4.550 -0.004 0.000 0.338 342 Y C 0.100 175.964 175.900 -0.060 0.000 1.119 342 Y CA -1.332 56.747 58.100 -0.035 0.000 1.060 342 Y CB 1.075 39.495 38.460 -0.066 0.000 1.294 342 Y HN 0.594 nan 8.280 nan 0.000 0.472 343 Q N -0.607 119.101 119.800 -0.155 0.000 2.185 343 Q HA 0.433 4.770 4.340 -0.004 0.000 0.234 343 Q C -0.805 175.123 176.000 -0.121 0.000 0.819 343 Q CA -0.117 55.538 55.803 -0.247 0.000 0.961 343 Q CB 1.428 30.072 28.738 -0.157 0.000 1.140 343 Q HN 0.635 nan 8.270 nan 0.000 0.492 344 E N 1.490 121.761 120.200 0.118 0.000 2.224 344 E HA 0.227 4.575 4.350 -0.004 0.000 0.265 344 E C -2.281 174.568 176.600 0.416 0.000 0.878 344 E CA -2.092 54.426 56.400 0.196 0.000 0.759 344 E CB 2.266 32.053 29.700 0.145 0.000 1.164 344 E HN -0.199 nan 8.360 nan 0.000 0.414 345 P HA -0.296 nan 4.420 nan 0.000 0.223 345 P C 1.008 178.395 177.300 0.145 0.000 0.913 345 P CA 1.898 65.183 63.100 0.308 0.000 1.058 345 P CB -0.078 31.728 31.700 0.178 0.000 0.714 346 F N -0.196 119.748 119.950 -0.010 0.000 2.202 346 F HA 0.187 4.712 4.527 -0.004 0.000 0.279 346 F C 0.581 176.330 175.800 -0.085 0.000 1.077 346 F CA 0.331 58.263 58.000 -0.114 0.000 1.193 346 F CB -0.598 38.356 39.000 -0.077 0.000 1.090 346 F HN -0.361 nan 8.300 nan 0.000 0.516 347 K N 3.381 123.827 120.400 0.078 0.000 2.454 347 K HA -0.170 4.148 4.320 -0.004 0.000 0.261 347 K C -0.856 175.680 176.600 -0.107 0.000 1.053 347 K CA 0.481 56.756 56.287 -0.020 0.000 1.159 347 K CB -0.607 31.980 32.500 0.144 0.000 0.786 347 K HN 0.373 nan 8.250 nan 0.000 0.485 348 N N 2.578 121.137 118.700 -0.234 0.000 2.404 348 N HA 0.235 4.973 4.740 -0.004 0.000 0.297 348 N C 0.798 176.338 175.510 0.050 0.000 1.163 348 N CA -0.638 52.346 53.050 -0.109 0.000 0.864 348 N CB 1.369 39.684 38.487 -0.286 0.000 1.247 348 N HN 0.203 nan 8.380 nan 0.000 0.510 349 L N 0.369 121.690 121.223 0.164 0.000 2.265 349 L HA 0.264 4.602 4.340 -0.004 0.000 0.195 349 L C 0.569 177.670 176.870 0.384 0.000 1.083 349 L CA 1.271 56.296 54.840 0.308 0.000 0.798 349 L CB -0.263 41.993 42.059 0.329 0.000 0.989 349 L HN 0.641 nan 8.230 nan 0.000 0.472 350 K N 0.565 121.119 120.400 0.256 0.000 2.579 350 K HA 0.120 4.438 4.320 -0.004 0.000 0.283 350 K C -0.671 175.972 176.600 0.072 0.000 1.069 350 K CA -0.100 56.309 56.287 0.203 0.000 0.977 350 K CB 1.117 33.749 32.500 0.220 0.000 1.334 350 K HN 0.188 nan 8.250 nan 0.000 0.462 351 T N 0.460 114.987 114.554 -0.045 0.000 2.726 351 T HA 0.705 5.053 4.350 -0.004 0.000 0.294 351 T C 0.630 175.098 174.700 -0.387 0.000 1.013 351 T CA 0.119 62.109 62.100 -0.184 0.000 0.996 351 T CB 1.404 70.163 68.868 -0.182 0.000 1.016 351 T HN 0.672 nan 8.240 nan 0.000 0.529 352 G N -0.432 107.818 108.800 -0.917 0.000 2.682 352 G HA2 0.590 4.548 3.960 -0.004 0.000 0.290 352 G HA3 0.590 4.548 3.960 -0.004 0.000 0.290 352 G C -1.803 172.624 174.900 -0.789 0.000 1.425 352 G CA -1.066 43.351 45.100 -1.138 0.000 0.807 352 G HN 0.861 nan 8.290 nan 0.000 0.482 353 K N -0.323 119.954 120.400 -0.204 0.000 2.565 353 K HA 0.489 4.807 4.320 -0.004 0.000 0.249 353 K C -2.288 174.501 176.600 0.315 0.000 0.958 353 K CA -0.795 55.548 56.287 0.094 0.000 0.806 353 K CB 2.248 34.765 32.500 0.028 0.000 1.194 353 K HN 0.513 nan 8.250 nan 0.000 0.434 354 Y N 2.543 123.009 120.300 0.277 0.000 2.341 354 Y HA 0.622 5.170 4.550 -0.004 0.000 0.338 354 Y C -1.403 174.649 175.900 0.254 0.000 0.965 354 Y CA -0.476 57.756 58.100 0.220 0.000 1.108 354 Y CB 2.032 40.574 38.460 0.138 0.000 1.180 354 Y HN 0.641 nan 8.280 nan 0.000 0.458 355 A N 7.419 130.027 122.820 -0.353 0.000 2.768 355 A HA 0.690 5.008 4.320 -0.004 0.000 0.298 355 A C -1.030 176.352 177.584 -0.337 0.000 1.159 355 A CA -0.634 51.270 52.037 -0.221 0.000 0.783 355 A CB 0.549 19.515 19.000 -0.058 0.000 1.333 355 A HN 0.799 nan 8.150 nan 0.000 0.412 356 R N 1.367 121.606 120.500 -0.435 0.000 2.740 356 R HA 0.567 4.904 4.340 -0.004 0.000 0.273 356 R C -1.076 175.169 176.300 -0.092 0.000 0.998 356 R CA -0.926 55.017 56.100 -0.262 0.000 0.900 356 R CB 1.801 31.910 30.300 -0.318 0.000 1.223 356 R HN 0.558 nan 8.270 nan 0.000 0.466 357 M N 2.800 122.377 119.600 -0.038 0.000 2.628 357 M HA 0.279 4.757 4.480 -0.004 0.000 0.327 357 M C -0.228 176.080 176.300 0.014 0.000 1.223 357 M CA -0.359 54.944 55.300 0.006 0.000 1.221 357 M CB 0.667 33.265 32.600 -0.003 0.000 1.202 357 M HN 0.199 nan 8.290 nan 0.000 0.473 358 R N 1.921 122.448 120.500 0.045 0.000 3.247 358 R HA 0.441 4.779 4.340 -0.004 0.000 0.212 358 R C 0.452 176.775 176.300 0.039 0.000 1.604 358 R CA 0.201 56.332 56.100 0.052 0.000 1.279 358 R CB -0.666 29.686 30.300 0.088 0.000 1.277 358 R HN 0.925 nan 8.270 nan 0.000 0.669 359 G N -0.135 108.668 108.800 0.005 0.000 2.515 359 G HA2 -0.135 3.822 3.960 -0.004 0.000 0.686 359 G HA3 -0.135 3.822 3.960 -0.004 0.000 0.686 359 G C 0.363 175.201 174.900 -0.102 0.000 1.274 359 G CA -0.424 44.657 45.100 -0.031 0.000 0.874 359 G HN 0.360 nan 8.290 nan 0.000 0.631 360 A N -0.185 122.481 122.820 -0.257 0.000 1.929 360 A HA 0.281 4.599 4.320 -0.004 0.000 0.216 360 A C 0.987 178.232 177.584 -0.564 0.000 1.176 360 A CA 1.907 53.651 52.037 -0.487 0.000 0.628 360 A CB -0.234 18.310 19.000 -0.760 0.000 0.816 360 A HN 1.100 nan 8.150 nan 0.000 0.444 361 H N 0.428 119.552 119.070 0.089 0.000 2.675 361 H HA 0.300 4.854 4.556 -0.004 0.000 0.258 361 H C 0.355 175.744 175.328 0.102 0.000 1.271 361 H CA 0.136 56.244 56.048 0.100 0.000 1.462 361 H CB -0.203 29.631 29.762 0.120 0.000 1.467 361 H HN 0.429 nan 8.280 nan 0.000 0.501 362 T N -0.438 114.200 114.554 0.140 0.000 3.717 362 T HA 0.218 4.566 4.350 -0.004 0.000 0.326 362 T C 0.500 175.262 174.700 0.103 0.000 1.248 362 T CA -0.425 61.749 62.100 0.123 0.000 0.896 362 T CB 0.913 69.849 68.868 0.114 0.000 2.155 362 T HN 0.466 nan 8.240 nan 0.000 0.537 363 N N -1.341 117.408 118.700 0.081 0.000 3.322 363 N HA 0.187 4.924 4.740 -0.004 0.000 0.233 363 N C -0.785 174.753 175.510 0.048 0.000 1.399 363 N CA -0.341 52.715 53.050 0.009 0.000 0.894 363 N CB 1.441 39.867 38.487 -0.102 0.000 1.440 363 N HN 0.446 nan 8.380 nan 0.000 0.503 364 D N 0.238 120.625 120.400 -0.021 0.000 2.149 364 D HA -0.026 4.611 4.640 -0.004 0.000 0.201 364 D C 1.805 178.179 176.300 0.124 0.000 0.972 364 D CA 1.711 55.764 54.000 0.089 0.000 0.835 364 D CB 0.119 40.863 40.800 -0.094 0.000 0.966 364 D HN 0.424 nan 8.370 nan 0.000 0.476 365 V N -0.791 119.106 119.914 -0.027 0.000 2.719 365 V HA 0.007 4.125 4.120 -0.004 0.000 0.252 365 V C 2.126 178.313 176.094 0.156 0.000 1.065 365 V CA 0.964 63.296 62.300 0.053 0.000 1.086 365 V CB -0.541 31.298 31.823 0.026 0.000 0.700 365 V HN -0.024 nan 8.190 nan 0.000 0.467 366 K N -0.029 120.458 120.400 0.146 0.000 2.155 366 K HA -0.115 4.203 4.320 -0.004 0.000 0.203 366 K C 2.332 178.956 176.600 0.041 0.000 1.052 366 K CA 1.398 57.773 56.287 0.147 0.000 0.948 366 K CB -0.064 32.523 32.500 0.145 0.000 0.728 366 K HN 0.570 nan 8.250 nan 0.000 0.448 367 Q N 0.218 120.045 119.800 0.045 0.000 2.187 367 Q HA -0.056 4.282 4.340 -0.004 0.000 0.199 367 Q C 2.104 177.864 176.000 -0.401 0.000 0.957 367 Q CA 0.696 56.501 55.803 0.003 0.000 0.857 367 Q CB 0.117 29.036 28.738 0.302 0.000 0.929 367 Q HN 0.315 nan 8.270 nan 0.000 0.453 368 L N 0.284 121.216 121.223 -0.486 0.000 2.141 368 L HA -0.160 4.177 4.340 -0.004 0.000 0.209 368 L C 2.087 178.594 176.870 -0.605 0.000 1.094 368 L CA 1.120 55.482 54.840 -0.796 0.000 0.763 368 L CB -0.194 41.560 42.059 -0.508 0.000 0.908 368 L HN 0.185 nan 8.230 nan 0.000 0.437 369 T N 0.204 114.549 114.554 -0.348 0.000 2.622 369 T HA -0.240 4.108 4.350 -0.004 0.000 0.266 369 T C 1.559 176.006 174.700 -0.423 0.000 1.047 369 T CA 1.931 63.839 62.100 -0.320 0.000 1.159 369 T CB -0.301 68.502 68.868 -0.107 0.000 0.863 369 T HN 0.632 nan 8.240 nan 0.000 0.422 370 E N 1.498 121.477 120.200 -0.369 0.000 2.268 370 E HA 0.036 4.384 4.350 -0.004 0.000 0.195 370 E C 2.209 178.310 176.600 -0.832 0.000 0.995 370 E CA 0.907 57.051 56.400 -0.426 0.000 0.836 370 E CB -0.245 29.332 29.700 -0.204 0.000 0.763 370 E HN 0.493 nan 8.360 nan 0.000 0.491 371 A N 1.311 123.542 122.820 -0.982 0.000 2.119 371 A HA 0.047 4.365 4.320 -0.004 0.000 0.216 371 A C 2.312 179.350 177.584 -0.909 0.000 1.152 371 A CA 0.529 51.820 52.037 -1.244 0.000 0.708 371 A CB -0.150 18.150 19.000 -1.167 0.000 0.805 371 A HN 0.175 nan 8.150 nan 0.000 0.460 372 V N -0.328 119.101 119.914 -0.808 0.000 2.379 372 V HA -0.205 3.913 4.120 -0.004 0.000 0.243 372 V C 2.360 178.098 176.094 -0.593 0.000 1.035 372 V CA 1.871 63.676 62.300 -0.826 0.000 1.035 372 V CB -0.670 30.554 31.823 -0.998 0.000 0.673 372 V HN 0.627 nan 8.190 nan 0.000 0.457 373 Q N -0.159 119.348 119.800 -0.489 0.000 2.437 373 Q HA -0.154 4.184 4.340 -0.004 0.000 0.210 373 Q C 2.140 177.972 176.000 -0.280 0.000 0.972 373 Q CA 0.771 56.386 55.803 -0.314 0.000 0.903 373 Q CB -0.071 28.521 28.738 -0.244 0.000 0.967 373 Q HN 0.380 nan 8.270 nan 0.000 0.486 374 K N 0.926 121.085 120.400 -0.403 0.000 2.211 374 K HA -0.019 4.299 4.320 -0.004 0.000 0.201 374 K C 1.482 177.935 176.600 -0.245 0.000 1.052 374 K CA 0.646 56.751 56.287 -0.304 0.000 0.973 374 K CB 0.273 32.525 32.500 -0.413 0.000 0.766 374 K HN 0.194 nan 8.250 nan 0.000 0.466 375 I N 0.681 121.043 120.570 -0.347 0.000 2.584 375 I HA -0.126 4.042 4.170 -0.004 0.000 0.255 375 I C 2.086 178.146 176.117 -0.094 0.000 1.145 375 I CA 0.711 61.839 61.300 -0.286 0.000 1.462 375 I CB -0.089 37.621 38.000 -0.485 0.000 1.102 375 I HN 0.014 nan 8.210 nan 0.000 0.433 376 T N 0.013 114.528 114.554 -0.064 0.000 2.614 376 T HA -0.152 4.196 4.350 -0.004 0.000 0.263 376 T C 1.570 176.259 174.700 -0.018 0.000 1.055 376 T CA 2.013 64.123 62.100 0.017 0.000 1.162 376 T CB -0.456 68.422 68.868 0.017 0.000 0.863 376 T HN 0.283 nan 8.240 nan 0.000 0.414 377 T N 1.499 116.026 114.554 -0.045 0.000 3.570 377 T HA 0.048 4.396 4.350 -0.004 0.000 0.258 377 T C 1.116 175.792 174.700 -0.040 0.000 1.178 377 T CA 0.721 62.801 62.100 -0.034 0.000 1.002 377 T CB -0.173 68.675 68.868 -0.034 0.000 0.993 377 T HN 0.300 nan 8.240 nan 0.000 0.567 378 E N -0.519 119.650 120.200 -0.051 0.000 2.633 378 E HA 0.211 4.559 4.350 -0.004 0.000 0.222 378 E C 1.789 178.322 176.600 -0.111 0.000 0.899 378 E CA 0.009 56.366 56.400 -0.072 0.000 1.292 378 E CB -0.037 29.632 29.700 -0.052 0.000 1.257 378 E HN 0.168 nan 8.360 nan 0.000 0.626 379 S N -0.355 115.315 115.700 -0.051 0.000 2.486 379 S HA 0.184 4.651 4.470 -0.004 0.000 0.220 379 S C 1.573 176.182 174.600 0.014 0.000 1.011 379 S CA 0.101 58.307 58.200 0.011 0.000 0.921 379 S CB 0.041 63.317 63.200 0.126 0.000 0.785 379 S HN 0.266 nan 8.310 nan 0.000 0.517 380 I N 1.450 122.014 120.570 -0.011 0.000 2.286 380 I HA -0.056 4.112 4.170 -0.004 0.000 0.245 380 I C 2.138 178.225 176.117 -0.051 0.000 1.104 380 I CA 0.931 62.231 61.300 -0.000 0.000 1.397 380 I CB -0.899 37.104 38.000 0.005 0.000 1.072 380 I HN 0.185 nan 8.210 nan 0.000 0.417 381 V N 1.504 121.362 119.914 -0.094 0.000 2.490 381 V HA -0.234 3.884 4.120 -0.004 0.000 0.250 381 V C 2.335 178.301 176.094 -0.214 0.000 1.061 381 V CA 1.513 63.744 62.300 -0.116 0.000 1.064 381 V CB -0.374 31.386 31.823 -0.105 0.000 0.670 381 V HN 0.314 nan 8.190 nan 0.000 0.461 382 I N -2.448 117.872 120.570 -0.416 0.000 2.585 382 I HA 0.040 4.207 4.170 -0.004 0.000 0.254 382 I C 0.585 176.187 176.117 -0.857 0.000 1.129 382 I CA 0.827 61.650 61.300 -0.796 0.000 1.455 382 I CB 0.014 37.132 38.000 -1.469 0.000 1.111 382 I HN 0.339 nan 8.210 nan 0.000 0.433 383 W N 0.498 121.694 121.300 -0.174 0.000 3.022 383 W HA 0.417 5.075 4.660 -0.004 0.000 0.335 383 W C 0.592 177.044 176.519 -0.112 0.000 1.133 383 W CA -1.228 55.988 57.345 -0.216 0.000 1.219 383 W CB 1.136 30.356 29.460 -0.400 0.000 1.409 383 W HN -0.129 nan 8.180 nan 0.000 0.507 384 G N 1.840 110.729 108.800 0.149 0.000 3.375 384 G HA2 0.158 4.116 3.960 -0.004 0.000 0.247 384 G HA3 0.158 4.116 3.960 -0.004 0.000 0.247 384 G C 0.100 175.050 174.900 0.082 0.000 1.343 384 G CA -0.019 45.136 45.100 0.091 0.000 1.368 384 G HN 0.322 nan 8.290 nan 0.000 0.549 385 K N -1.345 119.111 120.400 0.093 0.000 2.502 385 K HA 0.560 4.877 4.320 -0.004 0.000 0.257 385 K C -0.896 175.720 176.600 0.028 0.000 0.938 385 K CA -0.869 55.446 56.287 0.048 0.000 0.819 385 K CB 1.234 33.750 32.500 0.026 0.000 1.333 385 K HN -0.030 nan 8.250 nan 0.000 0.434 386 T N 0.266 114.815 114.554 -0.008 0.000 2.733 386 T HA 0.360 4.708 4.350 -0.004 0.000 0.294 386 T C -1.592 173.003 174.700 -0.175 0.000 0.956 386 T CA -1.419 60.652 62.100 -0.049 0.000 0.987 386 T CB 0.508 69.376 68.868 0.000 0.000 0.920 386 T HN 0.519 nan 8.240 nan 0.000 0.470 387 P HA 0.266 nan 4.420 nan 0.000 0.273 387 P C -0.440 176.406 177.300 -0.756 0.000 1.250 387 P CA -0.659 62.166 63.100 -0.458 0.000 0.793 387 P CB 0.943 32.390 31.700 -0.421 0.000 1.011 388 K N 0.180 120.240 120.400 -0.568 0.000 2.154 388 K HA 0.435 4.753 4.320 -0.004 0.000 0.264 388 K C -0.377 175.874 176.600 -0.581 0.000 1.008 388 K CA -0.171 55.828 56.287 -0.480 0.000 0.937 388 K CB 0.318 32.669 32.500 -0.248 0.000 1.002 388 K HN 0.315 nan 8.250 nan 0.000 0.469 389 F N 1.010 120.929 119.950 -0.051 0.000 2.522 389 F HA 0.334 4.859 4.527 -0.004 0.000 0.324 389 F C 0.396 176.220 175.800 0.040 0.000 1.077 389 F CA -0.959 57.024 58.000 -0.028 0.000 0.944 389 F CB 1.404 40.361 39.000 -0.071 0.000 1.175 389 F HN 0.045 nan 8.300 nan 0.000 0.468 390 K N 4.615 125.166 120.400 0.251 0.000 2.432 390 K HA 0.408 4.726 4.320 -0.004 0.000 0.226 390 K C -0.957 175.738 176.600 0.158 0.000 1.057 390 K CA -0.097 56.301 56.287 0.185 0.000 1.034 390 K CB 0.743 33.335 32.500 0.153 0.000 1.561 390 K HN 0.578 nan 8.250 nan 0.000 0.492 391 L N 2.477 123.795 121.223 0.158 0.000 2.334 391 L HA 0.351 4.689 4.340 -0.004 0.000 0.277 391 L C -2.030 174.920 176.870 0.134 0.000 1.075 391 L CA -2.135 52.729 54.840 0.040 0.000 0.804 391 L CB 0.885 42.815 42.059 -0.215 0.000 1.174 391 L HN 0.062 nan 8.230 nan 0.000 0.438 392 P HA 0.363 nan 4.420 nan 0.000 0.232 392 P C -0.809 176.657 177.300 0.277 0.000 1.814 392 P CA 0.167 63.399 63.100 0.219 0.000 1.085 392 P CB 0.145 31.928 31.700 0.139 0.000 1.901 393 I N 0.354 121.153 120.570 0.381 0.000 2.722 393 I HA 0.337 4.505 4.170 -0.004 0.000 0.292 393 I C -1.163 174.861 176.117 -0.154 0.000 1.267 393 I CA -1.159 60.165 61.300 0.040 0.000 1.036 393 I CB 2.512 40.400 38.000 -0.188 0.000 1.281 393 I HN -0.109 nan 8.210 nan 0.000 0.423 394 Q N 5.232 124.766 119.800 -0.443 0.000 2.327 394 Q HA 0.217 4.555 4.340 -0.004 0.000 0.254 394 Q C 0.407 176.406 176.000 -0.002 0.000 0.952 394 Q CA 0.182 55.655 55.803 -0.550 0.000 0.884 394 Q CB 1.492 29.952 28.738 -0.463 0.000 1.224 394 Q HN 0.579 nan 8.270 nan 0.000 0.422 395 K N 2.309 122.804 120.400 0.159 0.000 2.280 395 K HA -0.175 4.143 4.320 -0.004 0.000 0.202 395 K C 0.854 177.649 176.600 0.324 0.000 1.047 395 K CA 1.303 57.834 56.287 0.407 0.000 0.942 395 K CB 0.315 32.938 32.500 0.204 0.000 0.739 395 K HN 0.563 nan 8.250 nan 0.000 0.457 396 E N -0.441 119.855 120.200 0.161 0.000 2.318 396 E HA -0.030 4.318 4.350 -0.004 0.000 0.193 396 E C 1.662 178.338 176.600 0.126 0.000 0.998 396 E CA 0.830 57.314 56.400 0.139 0.000 0.859 396 E CB 0.093 29.832 29.700 0.066 0.000 0.812 396 E HN 0.138 nan 8.360 nan 0.000 0.492 397 T N 0.208 114.814 114.554 0.087 0.000 2.821 397 T HA -0.136 4.212 4.350 -0.004 0.000 0.267 397 T C 1.270 176.034 174.700 0.108 0.000 1.046 397 T CA 0.933 63.048 62.100 0.025 0.000 1.139 397 T CB -0.209 68.625 68.868 -0.055 0.000 0.871 397 T HN 0.402 nan 8.240 nan 0.000 0.454 398 W N 2.067 123.407 121.300 0.068 0.000 2.453 398 W HA 0.050 4.707 4.660 -0.004 0.000 0.289 398 W C 2.013 178.735 176.519 0.340 0.000 1.215 398 W CA 0.818 58.237 57.345 0.122 0.000 1.297 398 W CB -0.212 29.236 29.460 -0.020 0.000 1.113 398 W HN 0.341 nan 8.180 nan 0.000 0.551 399 E N 0.098 120.599 120.200 0.501 0.000 2.085 399 E HA -0.260 4.087 4.350 -0.004 0.000 0.194 399 E C 2.099 178.900 176.600 0.336 0.000 0.994 399 E CA 2.841 59.571 56.400 0.550 0.000 0.801 399 E CB -0.217 29.723 29.700 0.400 0.000 0.743 399 E HN 0.211 nan 8.360 nan 0.000 0.453 400 T N -2.208 112.466 114.554 0.199 0.000 2.995 400 T HA -0.150 4.198 4.350 -0.004 0.000 0.269 400 T C 1.452 176.245 174.700 0.154 0.000 1.091 400 T CA 0.564 62.736 62.100 0.120 0.000 1.128 400 T CB -0.566 68.329 68.868 0.045 0.000 0.891 400 T HN 0.438 nan 8.240 nan 0.000 0.492 401 W N 1.589 122.789 121.300 -0.167 0.000 2.376 401 W HA -0.055 4.603 4.660 -0.004 0.000 0.324 401 W C 1.826 178.229 176.519 -0.194 0.000 1.191 401 W CA 0.426 57.565 57.345 -0.344 0.000 1.282 401 W CB -0.043 28.981 29.460 -0.726 0.000 1.185 401 W HN 0.422 nan 8.180 nan 0.000 0.458 402 W N 2.170 123.204 121.300 -0.443 0.000 3.216 402 W HA 0.097 4.755 4.660 -0.004 0.000 0.247 402 W C 0.994 177.426 176.519 -0.144 0.000 1.326 402 W CA 1.094 58.185 57.345 -0.423 0.000 1.564 402 W CB -2.286 26.905 29.460 -0.447 0.000 1.113 402 W HN -0.082 nan 8.180 nan 0.000 0.722 403 T N -2.728 111.838 114.554 0.019 0.000 3.000 403 T HA 0.122 4.469 4.350 -0.004 0.000 0.248 403 T C 1.098 175.809 174.700 0.019 0.000 1.034 403 T CA 0.486 62.538 62.100 -0.080 0.000 1.060 403 T CB -0.120 68.703 68.868 -0.076 0.000 0.983 403 T HN 0.202 nan 8.240 nan 0.000 0.482 404 E N -0.129 120.131 120.200 0.101 0.000 2.548 404 E HA 0.242 4.590 4.350 -0.004 0.000 0.206 404 E C -0.972 175.737 176.600 0.182 0.000 1.005 404 E CA -0.413 56.067 56.400 0.134 0.000 0.951 404 E CB 0.492 30.264 29.700 0.120 0.000 1.035 404 E HN 0.403 nan 8.360 nan 0.000 0.470 405 Y N 0.101 120.344 120.300 -0.095 0.000 2.457 405 Y HA 0.183 4.731 4.550 -0.004 0.000 0.333 405 Y C 0.169 175.903 175.900 -0.277 0.000 1.119 405 Y CA -2.058 55.802 58.100 -0.400 0.000 1.143 405 Y CB 0.540 38.611 38.460 -0.649 0.000 1.230 405 Y HN -0.031 nan 8.280 nan 0.000 0.469 406 W N 0.311 121.274 121.300 -0.561 0.000 2.580 406 W HA 0.233 4.890 4.660 -0.004 0.000 0.287 406 W C -0.090 176.108 176.519 -0.535 0.000 1.175 406 W CA -0.002 57.072 57.345 -0.452 0.000 1.409 406 W CB -0.422 28.847 29.460 -0.319 0.000 1.101 406 W HN 0.215 nan 8.180 nan 0.000 0.558 407 Q N 1.908 121.180 119.800 -0.879 0.000 2.296 407 Q HA 0.357 4.695 4.340 -0.004 0.000 0.263 407 Q C 0.242 176.037 176.000 -0.342 0.000 1.026 407 Q CA 0.170 55.709 55.803 -0.440 0.000 0.912 407 Q CB 0.835 29.371 28.738 -0.337 0.000 1.198 407 Q HN 0.239 nan 8.270 nan 0.000 0.407 408 A N 3.580 126.323 122.820 -0.128 0.000 2.565 408 A HA 0.335 4.652 4.320 -0.004 0.000 0.237 408 A C 0.524 178.132 177.584 0.041 0.000 1.053 408 A CA 0.421 52.451 52.037 -0.011 0.000 0.755 408 A CB 0.031 19.052 19.000 0.035 0.000 0.980 408 A HN 0.811 nan 8.150 nan 0.000 0.506 409 T N -1.411 113.229 114.554 0.143 0.000 2.787 409 T HA 0.690 5.038 4.350 -0.004 0.000 0.297 409 T C -1.005 173.935 174.700 0.399 0.000 1.221 409 T CA -0.518 61.675 62.100 0.155 0.000 1.006 409 T CB 1.233 70.061 68.868 -0.066 0.000 1.328 409 T HN 1.780 nan 8.240 nan 0.000 0.509 410 W N 0.280 121.622 121.300 0.069 0.000 3.338 410 W HA 0.628 5.286 4.660 -0.004 0.000 0.299 410 W C -2.892 173.511 176.519 -0.192 0.000 1.226 410 W CA -1.121 56.196 57.345 -0.047 0.000 1.183 410 W CB 0.747 30.246 29.460 0.066 0.000 1.360 410 W HN 0.844 nan 8.180 nan 0.000 0.569 411 I N 4.967 124.551 120.570 -1.644 0.000 2.619 411 I HA 0.293 4.461 4.170 -0.004 0.000 0.292 411 I C -1.911 173.164 176.117 -1.737 0.000 1.100 411 I CA -2.115 58.267 61.300 -1.530 0.000 1.043 411 I CB 2.013 39.176 38.000 -1.395 0.000 1.239 411 I HN 0.132 nan 8.210 nan 0.000 0.420 412 P HA -0.043 nan 4.420 nan 0.000 0.295 412 P C -0.562 176.689 177.300 -0.081 0.000 1.300 412 P CA -0.094 62.703 63.100 -0.506 0.000 0.801 412 P CB 0.282 31.929 31.700 -0.087 0.000 1.420 413 E N 0.465 120.670 120.200 0.008 0.000 2.238 413 E HA 0.026 4.373 4.350 -0.004 0.000 0.264 413 E C -0.511 176.102 176.600 0.021 0.000 1.136 413 E CA 0.260 56.625 56.400 -0.058 0.000 0.929 413 E CB -0.182 29.482 29.700 -0.060 0.000 1.010 413 E HN 0.367 nan 8.360 nan 0.000 0.440 414 W N 2.576 123.835 121.300 -0.069 0.000 2.962 414 W HA 0.580 5.237 4.660 -0.004 0.000 0.341 414 W C -0.463 176.042 176.519 -0.024 0.000 1.155 414 W CA -0.903 56.417 57.345 -0.042 0.000 1.165 414 W CB 0.634 30.009 29.460 -0.142 0.000 1.435 414 W HN 0.283 nan 8.180 nan 0.000 0.546 415 E N 0.495 120.881 120.200 0.310 0.000 2.450 415 E HA 0.509 4.856 4.350 -0.004 0.000 0.248 415 E C -1.783 175.140 176.600 0.539 0.000 0.930 415 E CA -1.126 55.415 56.400 0.235 0.000 0.854 415 E CB 2.296 32.069 29.700 0.122 0.000 1.355 415 E HN 0.236 nan 8.360 nan 0.000 0.402 416 F N 1.813 121.902 119.950 0.232 0.000 2.366 416 F HA 0.349 4.874 4.527 -0.004 0.000 0.366 416 F C -1.127 174.752 175.800 0.132 0.000 1.096 416 F CA -0.997 57.134 58.000 0.218 0.000 1.060 416 F CB 0.824 39.950 39.000 0.209 0.000 1.282 416 F HN 0.072 nan 8.300 nan 0.000 0.450 417 V N 7.217 127.016 119.914 -0.191 0.000 2.406 417 V HA 0.320 4.438 4.120 -0.004 0.000 0.272 417 V C -0.093 175.626 176.094 -0.624 0.000 1.043 417 V CA -0.414 61.698 62.300 -0.314 0.000 0.915 417 V CB 0.851 32.633 31.823 -0.068 0.000 0.988 417 V HN 0.749 nan 8.190 nan 0.000 0.466 418 N N 4.792 123.069 118.700 -0.705 0.000 2.968 418 N HA 0.137 4.874 4.740 -0.004 0.000 0.271 418 N C -0.497 174.896 175.510 -0.195 0.000 1.174 418 N CA 0.221 52.936 53.050 -0.558 0.000 1.096 418 N CB 0.404 38.637 38.487 -0.424 0.000 1.403 418 N HN 0.776 nan 8.380 nan 0.000 0.522 419 T N 2.508 116.995 114.554 -0.111 0.000 2.906 419 T HA 0.433 4.780 4.350 -0.004 0.000 0.302 419 T C -2.786 171.915 174.700 0.001 0.000 1.002 419 T CA -1.740 60.336 62.100 -0.040 0.000 0.988 419 T CB 0.972 69.823 68.868 -0.030 0.000 0.972 419 T HN 0.133 nan 8.240 nan 0.000 0.447 420 P HA 0.248 nan 4.420 nan 0.000 0.265 420 P C -2.396 174.904 177.300 0.000 0.000 1.193 420 P CA -0.880 62.231 63.100 0.018 0.000 0.765 420 P CB 0.004 31.716 31.700 0.020 0.000 0.823 421 P HA 0.209 nan 4.420 nan 0.000 0.292 421 P C -0.846 176.463 177.300 0.016 0.000 1.287 421 P CA -0.457 62.645 63.100 0.003 0.000 0.800 421 P CB 0.773 32.461 31.700 -0.020 0.000 0.945 422 L N 1.514 122.769 121.223 0.053 0.000 2.278 422 L HA 0.392 4.729 4.340 -0.004 0.000 0.287 422 L C 0.217 177.091 176.870 0.007 0.000 1.072 422 L CA -1.061 53.835 54.840 0.093 0.000 0.819 422 L CB 0.397 42.577 42.059 0.202 0.000 1.176 422 L HN 0.010 nan 8.230 nan 0.000 0.435 423 V N 4.557 124.466 119.914 -0.008 0.000 2.557 423 V HA 0.082 4.200 4.120 -0.004 0.000 0.301 423 V C 0.494 176.472 176.094 -0.193 0.000 1.026 423 V CA 0.288 62.522 62.300 -0.109 0.000 1.137 423 V CB 0.099 31.924 31.823 0.003 0.000 0.917 423 V HN 1.025 nan 8.190 nan 0.000 0.484 424 K N 4.563 124.731 120.400 -0.387 0.000 2.527 424 K HA 0.640 4.958 4.320 -0.004 0.000 0.260 424 K C -1.305 174.935 176.600 -0.600 0.000 0.937 424 K CA -0.986 55.058 56.287 -0.405 0.000 0.826 424 K CB 2.074 34.392 32.500 -0.304 0.000 1.359 424 K HN 0.425 nan 8.250 nan 0.000 0.434 425 L N 4.159 125.112 121.223 -0.449 0.000 2.295 425 L HA 0.160 4.498 4.340 -0.004 0.000 0.288 425 L C 0.481 177.186 176.870 -0.275 0.000 1.079 425 L CA -0.616 53.946 54.840 -0.463 0.000 0.830 425 L CB 0.164 41.919 42.059 -0.505 0.000 1.200 425 L HN 0.758 nan 8.230 nan 0.000 0.438 426 W N 3.855 125.071 121.300 -0.139 0.000 2.309 426 W HA -0.214 4.444 4.660 -0.004 0.000 0.326 426 W C 1.057 177.583 176.519 0.012 0.000 1.222 426 W CA 0.849 58.174 57.345 -0.033 0.000 1.237 426 W CB -0.822 28.664 29.460 0.043 0.000 1.180 426 W HN 0.501 nan 8.180 nan 0.000 0.456 427 Y N 0.201 120.608 120.300 0.179 0.000 2.418 427 Y HA 0.538 5.086 4.550 -0.004 0.000 0.327 427 Y C -0.140 175.768 175.900 0.014 0.000 1.309 427 Y CA -1.220 56.924 58.100 0.074 0.000 1.423 427 Y CB 0.166 38.658 38.460 0.053 0.000 1.423 427 Y HN 0.090 nan 8.280 nan 0.000 0.532 428 Q N 1.596 121.524 119.800 0.213 0.000 2.313 428 Q HA 0.390 4.727 4.340 -0.004 0.000 0.260 428 Q C -2.078 174.027 176.000 0.175 0.000 0.972 428 Q CA -0.592 55.235 55.803 0.041 0.000 0.886 428 Q CB 1.830 30.567 28.738 -0.002 0.000 1.373 428 Q HN 0.957 nan 8.270 nan 0.000 0.416 429 L N 1.848 123.163 121.223 0.154 0.000 2.453 429 L HA 0.343 4.680 4.340 -0.004 0.000 0.261 429 L C 0.487 177.438 176.870 0.134 0.000 1.179 429 L CA -0.233 54.705 54.840 0.164 0.000 0.813 429 L CB 0.600 42.748 42.059 0.149 0.000 1.110 429 L HN 0.562 nan 8.230 nan 0.000 0.466 430 E N 0.879 121.176 120.200 0.161 0.000 2.216 430 E HA 0.130 4.478 4.350 -0.004 0.000 0.279 430 E C 0.109 176.857 176.600 0.246 0.000 0.997 430 E CA -0.396 56.112 56.400 0.179 0.000 0.817 430 E CB 1.870 31.680 29.700 0.183 0.000 1.096 430 E HN 0.348 nan 8.360 nan 0.000 0.393 431 K N 1.375 121.892 120.400 0.195 0.000 2.148 431 K HA -0.035 4.283 4.320 -0.004 0.000 0.204 431 K C 0.432 177.199 176.600 0.279 0.000 1.050 431 K CA 1.032 57.447 56.287 0.213 0.000 0.942 431 K CB 0.239 32.821 32.500 0.137 0.000 0.724 431 K HN 0.349 nan 8.250 nan 0.000 0.446 432 E N 0.368 120.670 120.200 0.171 0.000 2.221 432 E HA 0.259 4.607 4.350 -0.004 0.000 0.268 432 E C -2.522 173.905 176.600 -0.288 0.000 0.933 432 E CA -2.590 53.802 56.400 -0.014 0.000 0.809 432 E CB 1.057 30.742 29.700 -0.024 0.000 1.190 432 E HN -0.072 nan 8.360 nan 0.000 0.406 433 P HA 0.109 nan 4.420 nan 0.000 0.269 433 P C -0.386 176.741 177.300 -0.288 0.000 1.215 433 P CA -0.254 62.318 63.100 -0.880 0.000 0.780 433 P CB 0.550 31.825 31.700 -0.708 0.000 0.898 434 I N 1.724 122.211 120.570 -0.138 0.000 2.498 434 I HA 0.229 4.397 4.170 -0.004 0.000 0.301 434 I C 0.456 176.558 176.117 -0.026 0.000 0.984 434 I CA -1.229 60.049 61.300 -0.036 0.000 1.204 434 I CB 0.886 38.903 38.000 0.028 0.000 1.362 434 I HN 0.075 nan 8.210 nan 0.000 0.471 435 V N 3.412 123.317 119.914 -0.015 0.000 2.539 435 V HA 0.687 4.804 4.120 -0.004 0.000 0.292 435 V C 0.927 177.026 176.094 0.007 0.000 1.045 435 V CA -0.202 62.094 62.300 -0.008 0.000 0.945 435 V CB 0.680 32.497 31.823 -0.010 0.000 0.993 435 V HN 1.075 nan 8.190 nan 0.000 0.464 436 G N 2.750 111.556 108.800 0.010 0.000 2.149 436 G HA2 0.125 4.083 3.960 -0.004 0.000 0.235 436 G HA3 0.125 4.083 3.960 -0.004 0.000 0.235 436 G C 0.011 174.927 174.900 0.027 0.000 1.018 436 G CA 0.213 45.322 45.100 0.015 0.000 0.728 436 G HN 1.589 nan 8.290 nan 0.000 0.508 437 A N -0.725 122.118 122.820 0.038 0.000 2.454 437 A HA 0.829 5.147 4.320 -0.004 0.000 0.302 437 A C -0.129 177.494 177.584 0.066 0.000 1.079 437 A CA -0.348 51.729 52.037 0.067 0.000 0.731 437 A CB 1.314 20.366 19.000 0.087 0.000 1.299 437 A HN 0.401 nan 8.150 nan 0.000 0.413 438 E N 0.508 120.756 120.200 0.081 0.000 2.290 438 E HA 0.267 4.615 4.350 -0.004 0.000 0.277 438 E C -0.443 176.169 176.600 0.020 0.000 1.035 438 E CA -0.096 56.280 56.400 -0.039 0.000 0.873 438 E CB 0.571 30.133 29.700 -0.231 0.000 1.029 438 E HN 0.541 nan 8.360 nan 0.000 0.419 439 T N 5.716 120.273 114.554 0.004 0.000 4.475 439 T HA 0.090 4.438 4.350 -0.004 0.000 0.254 439 T C -0.357 174.494 174.700 0.251 0.000 1.160 439 T CA -0.117 62.085 62.100 0.170 0.000 1.091 439 T CB -0.869 68.143 68.868 0.239 0.000 1.377 439 T HN 0.233 nan 8.240 nan 0.000 1.057 440 F N 2.058 122.086 119.950 0.129 0.000 2.590 440 F HA 0.130 4.655 4.527 -0.003 0.000 0.389 440 F C 0.511 176.442 175.800 0.218 0.000 1.049 440 F CA -0.628 57.439 58.000 0.112 0.000 1.199 440 F CB -0.142 38.768 39.000 -0.150 0.000 1.058 440 F HN 0.365 nan 8.300 nan 0.000 0.556 441 Y N 3.440 123.848 120.300 0.180 0.000 2.504 441 Y HA 0.432 4.981 4.550 -0.003 0.000 0.339 441 Y C 0.239 176.237 175.900 0.163 0.000 0.974 441 Y CA -1.348 56.826 58.100 0.123 0.000 1.232 441 Y CB 0.449 38.950 38.460 0.069 0.000 1.108 441 Y HN 0.388 nan 8.280 nan 0.000 0.509 442 V N 0.137 120.164 119.914 0.189 0.000 3.109 442 V HA 0.774 4.892 4.120 -0.004 0.000 0.317 442 V C -0.297 175.850 176.094 0.087 0.000 1.074 442 V CA -0.434 61.968 62.300 0.169 0.000 1.033 442 V CB 2.288 34.164 31.823 0.088 0.000 1.111 442 V HN 0.648 nan 8.190 nan 0.000 0.458 443 D N -0.978 119.470 120.400 0.080 0.000 3.024 443 D HA 0.569 5.207 4.640 -0.004 0.000 0.354 443 D C -0.678 175.641 176.300 0.033 0.000 1.431 443 D CA 0.451 54.468 54.000 0.029 0.000 0.842 443 D CB 1.466 42.280 40.800 0.023 0.000 1.437 443 D HN 1.309 nan 8.370 nan 0.000 0.507 444 G N -0.916 107.893 108.800 0.014 0.000 2.466 444 G HA2 0.773 4.731 3.960 -0.004 0.000 0.291 444 G HA3 0.773 4.731 3.960 -0.004 0.000 0.291 444 G C -1.890 173.018 174.900 0.014 0.000 1.460 444 G CA 0.311 45.421 45.100 0.016 0.000 0.791 444 G HN 0.881 nan 8.290 nan 0.000 0.505 445 A N -1.325 121.507 122.820 0.020 0.000 2.586 445 A HA 1.112 5.429 4.320 -0.004 0.000 0.291 445 A C -0.666 176.934 177.584 0.026 0.000 1.062 445 A CA 0.327 52.381 52.037 0.029 0.000 0.666 445 A CB 1.082 20.107 19.000 0.042 0.000 1.281 445 A HN 2.671 nan 8.150 nan 0.000 0.421 446 A N 0.557 123.396 122.820 0.031 0.000 2.604 446 A HA 0.756 5.074 4.320 -0.004 0.000 0.295 446 A C -0.982 176.620 177.584 0.030 0.000 1.067 446 A CA -0.372 51.681 52.037 0.027 0.000 0.683 446 A CB 1.069 20.083 19.000 0.023 0.000 1.281 446 A HN 0.982 nan 8.150 nan 0.000 0.407 447 N N 0.105 118.820 118.700 0.025 0.000 2.498 447 N HA 0.260 4.998 4.740 -0.004 0.000 0.287 447 N C 0.748 176.273 175.510 0.025 0.000 1.097 447 N CA -0.651 52.413 53.050 0.025 0.000 0.973 447 N CB 0.885 39.384 38.487 0.019 0.000 1.153 447 N HN 0.644 nan 8.380 nan 0.000 0.472 448 R N 1.013 121.529 120.500 0.026 0.000 2.193 448 R HA -0.046 4.292 4.340 -0.004 0.000 0.213 448 R C 1.084 177.397 176.300 0.022 0.000 1.055 448 R CA 0.913 57.028 56.100 0.026 0.000 0.995 448 R CB 0.144 30.461 30.300 0.028 0.000 0.893 448 R HN 0.699 nan 8.270 nan 0.000 0.459 449 E N 0.014 120.225 120.200 0.019 0.000 2.364 449 E HA -0.032 4.316 4.350 -0.004 0.000 0.196 449 E C 1.291 177.900 176.600 0.014 0.000 0.990 449 E CA 1.146 57.555 56.400 0.016 0.000 0.886 449 E CB 0.100 29.808 29.700 0.014 0.000 0.866 449 E HN 0.238 nan 8.360 nan 0.000 0.493 450 T N -1.428 113.135 114.554 0.015 0.000 3.015 450 T HA 0.176 4.524 4.350 -0.004 0.000 0.250 450 T C 0.900 175.608 174.700 0.014 0.000 1.057 450 T CA -0.059 62.048 62.100 0.013 0.000 1.066 450 T CB 0.250 69.125 68.868 0.012 0.000 0.959 450 T HN -0.133 nan 8.240 nan 0.000 0.488 451 K N 0.483 120.893 120.400 0.017 0.000 3.529 451 K HA -0.150 4.168 4.320 -0.004 0.000 0.313 451 K C 0.232 176.841 176.600 0.016 0.000 1.316 451 K CA 1.021 57.318 56.287 0.018 0.000 0.988 451 K CB -2.533 29.977 32.500 0.017 0.000 1.252 451 K HN 0.805 nan 8.250 nan 0.000 0.438 452 L N -2.285 118.947 121.223 0.015 0.000 2.344 452 L HA 0.869 5.207 4.340 -0.004 0.000 0.272 452 L C 0.326 177.205 176.870 0.015 0.000 1.035 452 L CA -0.097 54.752 54.840 0.014 0.000 0.807 452 L CB 2.341 44.407 42.059 0.012 0.000 1.237 452 L HN 0.068 nan 8.230 nan 0.000 0.442 453 G N 1.509 110.318 108.800 0.014 0.000 2.632 453 G HA2 0.384 4.342 3.960 -0.004 0.000 0.292 453 G HA3 0.384 4.342 3.960 -0.004 0.000 0.292 453 G C -1.919 172.990 174.900 0.015 0.000 1.465 453 G CA -0.980 44.129 45.100 0.016 0.000 0.824 453 G HN 0.633 nan 8.290 nan 0.000 0.509 454 K N -0.011 120.397 120.400 0.014 0.000 2.185 454 K HA 0.718 5.036 4.320 -0.004 0.000 0.269 454 K C -0.342 176.268 176.600 0.018 0.000 0.987 454 K CA -0.475 55.819 56.287 0.013 0.000 0.865 454 K CB 2.208 34.712 32.500 0.007 0.000 1.090 454 K HN 0.680 nan 8.250 nan 0.000 0.450 455 A N 1.887 124.720 122.820 0.022 0.000 2.356 455 A HA 0.854 5.172 4.320 -0.004 0.000 0.310 455 A C -0.415 177.196 177.584 0.044 0.000 1.075 455 A CA -0.446 51.613 52.037 0.037 0.000 0.746 455 A CB 1.688 20.714 19.000 0.043 0.000 1.221 455 A HN 0.806 nan 8.150 nan 0.000 0.443 456 G N -0.008 108.830 108.800 0.063 0.000 2.561 456 G HA2 0.701 4.659 3.960 -0.004 0.000 0.310 456 G HA3 0.701 4.659 3.960 -0.004 0.000 0.310 456 G C -1.140 173.862 174.900 0.171 0.000 1.292 456 G CA 0.265 45.397 45.100 0.053 0.000 0.811 456 G HN 1.798 nan 8.290 nan 0.000 0.482 457 Y N -3.093 117.256 120.300 0.081 0.000 2.967 457 Y HA 0.874 5.422 4.550 -0.004 0.000 0.311 457 Y C -0.981 174.972 175.900 0.089 0.000 1.555 457 Y CA -1.183 56.991 58.100 0.122 0.000 1.084 457 Y CB 1.255 39.845 38.460 0.216 0.000 1.508 457 Y HN 1.276 nan 8.280 nan 0.000 0.457 458 V N 0.018 120.193 119.914 0.435 0.000 3.300 458 V HA 0.733 4.850 4.120 -0.004 0.000 0.289 458 V C -1.033 175.151 176.094 0.150 0.000 1.533 458 V CA 0.253 62.656 62.300 0.172 0.000 1.059 458 V CB 1.867 33.701 31.823 0.020 0.000 1.161 458 V HN 1.605 nan 8.190 nan 0.000 0.462 459 T N 0.029 114.555 114.554 -0.046 0.000 2.591 459 T HA 0.437 4.785 4.350 -0.004 0.000 0.274 459 T C 0.546 175.132 174.700 -0.191 0.000 0.945 459 T CA 0.068 62.062 62.100 -0.177 0.000 1.087 459 T CB 1.271 69.891 68.868 -0.414 0.000 1.416 459 T HN 0.923 nan 8.240 nan 0.000 0.514 460 N N 0.238 118.833 118.700 -0.176 0.000 2.395 460 N HA 0.016 4.754 4.740 -0.004 0.000 0.175 460 N C 1.286 176.729 175.510 -0.112 0.000 1.029 460 N CA 0.342 53.308 53.050 -0.141 0.000 0.897 460 N CB -0.198 38.234 38.487 -0.092 0.000 0.991 460 N HN 0.413 nan 8.380 nan 0.000 0.441 461 K N 0.345 120.676 120.400 -0.114 0.000 2.044 461 K HA 0.088 4.406 4.320 -0.004 0.000 0.204 461 K C 0.736 177.290 176.600 -0.077 0.000 1.049 461 K CA 1.311 57.547 56.287 -0.086 0.000 0.945 461 K CB -0.102 32.349 32.500 -0.083 0.000 0.724 461 K HN 0.455 nan 8.250 nan 0.000 0.440 462 G N 1.606 110.354 108.800 -0.086 0.000 2.419 462 G HA2 -0.079 3.878 3.960 -0.004 0.000 0.228 462 G HA3 -0.079 3.878 3.960 -0.004 0.000 0.228 462 G C -0.798 174.069 174.900 -0.054 0.000 1.177 462 G CA -0.713 44.346 45.100 -0.068 0.000 0.876 462 G HN 0.086 nan 8.290 nan 0.000 0.493 463 R N 0.002 120.472 120.500 -0.050 0.000 2.532 463 R HA 0.794 5.131 4.340 -0.004 0.000 0.295 463 R C -0.199 176.084 176.300 -0.028 0.000 0.968 463 R CA -0.297 55.802 56.100 -0.001 0.000 0.916 463 R CB 1.239 31.578 30.300 0.065 0.000 1.124 463 R HN 0.323 nan 8.270 nan 0.000 0.463 464 Q N 1.800 121.529 119.800 -0.119 0.000 2.359 464 Q HA 0.438 4.776 4.340 -0.004 0.000 0.274 464 Q C -1.758 173.990 176.000 -0.420 0.000 1.074 464 Q CA -0.868 54.766 55.803 -0.282 0.000 0.810 464 Q CB 2.164 30.804 28.738 -0.163 0.000 1.342 464 Q HN 0.436 nan 8.270 nan 0.000 0.427 465 K N 1.774 121.773 120.400 -0.669 0.000 2.616 465 K HA 0.509 4.827 4.320 -0.004 0.000 0.255 465 K C -2.199 174.187 176.600 -0.356 0.000 0.995 465 K CA -0.542 55.440 56.287 -0.508 0.000 0.860 465 K CB 1.874 34.020 32.500 -0.589 0.000 1.264 465 K HN 0.346 nan 8.250 nan 0.000 0.451 466 V N 6.002 125.813 119.914 -0.171 0.000 2.501 466 V HA 0.508 4.626 4.120 -0.004 0.000 0.277 466 V C -0.938 175.128 176.094 -0.046 0.000 1.004 466 V CA -0.397 61.848 62.300 -0.091 0.000 0.862 466 V CB 1.240 33.016 31.823 -0.078 0.000 1.035 466 V HN 0.516 nan 8.190 nan 0.000 0.448 467 V N 4.604 124.507 119.914 -0.020 0.000 3.109 467 V HA 0.880 4.998 4.120 -0.004 0.000 0.317 467 V C -2.457 173.640 176.094 0.005 0.000 1.074 467 V CA -1.835 60.464 62.300 -0.003 0.000 1.033 467 V CB 1.541 33.373 31.823 0.015 0.000 1.111 467 V HN 0.725 nan 8.190 nan 0.000 0.458 468 P HA 0.677 nan 4.420 nan 0.000 0.295 468 P C -1.554 175.755 177.300 0.015 0.000 1.319 468 P CA -0.730 62.375 63.100 0.009 0.000 0.940 468 P CB 2.227 33.931 31.700 0.006 0.000 1.192 469 L N 1.043 122.275 121.223 0.015 0.000 2.410 469 L HA 0.358 4.696 4.340 -0.004 0.000 0.270 469 L C 1.825 178.703 176.870 0.013 0.000 0.983 469 L CA -0.497 54.353 54.840 0.016 0.000 0.822 469 L CB 2.156 44.225 42.059 0.017 0.000 1.285 469 L HN 0.452 nan 8.230 nan 0.000 0.409 470 T N -0.605 113.957 114.554 0.013 0.000 2.453 470 T HA -0.058 4.290 4.350 -0.004 0.000 0.243 470 T C 0.672 175.380 174.700 0.012 0.000 1.254 470 T CA 0.716 62.823 62.100 0.011 0.000 1.327 470 T CB -0.151 68.724 68.868 0.011 0.000 0.885 470 T HN 0.449 nan 8.240 nan 0.000 0.391 471 N N 2.013 120.720 118.700 0.012 0.000 2.706 471 N HA 0.449 5.187 4.740 -0.004 0.000 0.240 471 N C -1.094 174.425 175.510 0.014 0.000 1.039 471 N CA -0.072 52.986 53.050 0.014 0.000 0.888 471 N CB 1.488 39.983 38.487 0.014 0.000 1.128 471 N HN 0.551 nan 8.380 nan 0.000 0.512 472 T N -0.222 114.341 114.554 0.015 0.000 2.916 472 T HA 0.595 4.943 4.350 -0.004 0.000 0.292 472 T C -0.413 174.298 174.700 0.018 0.000 1.064 472 T CA -0.400 61.708 62.100 0.014 0.000 1.011 472 T CB 1.138 70.012 68.868 0.010 0.000 1.152 472 T HN 0.391 nan 8.240 nan 0.000 0.510 473 T N 1.054 115.619 114.554 0.019 0.000 2.895 473 T HA 0.374 4.722 4.350 -0.004 0.000 0.283 473 T C 1.231 175.944 174.700 0.020 0.000 1.014 473 T CA -0.862 61.255 62.100 0.028 0.000 1.037 473 T CB 1.284 70.177 68.868 0.043 0.000 1.006 473 T HN 0.554 nan 8.240 nan 0.000 0.468 474 N N 0.872 119.591 118.700 0.032 0.000 2.247 474 N HA -0.203 4.535 4.740 -0.004 0.000 0.189 474 N C 1.478 176.995 175.510 0.012 0.000 1.009 474 N CA 1.619 54.687 53.050 0.030 0.000 0.872 474 N CB -0.108 38.409 38.487 0.049 0.000 0.980 474 N HN 0.674 nan 8.380 nan 0.000 0.436 475 Q N 0.248 120.056 119.800 0.014 0.000 2.123 475 Q HA 0.114 4.452 4.340 -0.004 0.000 0.196 475 Q C 1.950 177.833 176.000 -0.195 0.000 0.958 475 Q CA 0.954 56.725 55.803 -0.054 0.000 0.841 475 Q CB 0.063 28.851 28.738 0.084 0.000 0.915 475 Q HN 0.270 nan 8.270 nan 0.000 0.455 476 K N 0.022 120.351 120.400 -0.117 0.000 2.147 476 K HA -0.118 4.200 4.320 -0.004 0.000 0.205 476 K C 2.152 178.692 176.600 -0.099 0.000 1.049 476 K CA 1.638 57.846 56.287 -0.131 0.000 0.936 476 K CB -0.234 32.233 32.500 -0.055 0.000 0.722 476 K HN 0.416 nan 8.250 nan 0.000 0.446 477 T N -0.345 114.175 114.554 -0.057 0.000 2.788 477 T HA -0.106 4.242 4.350 -0.004 0.000 0.268 477 T C 1.611 176.291 174.700 -0.033 0.000 1.044 477 T CA 0.883 62.967 62.100 -0.026 0.000 1.139 477 T CB -0.075 68.791 68.868 -0.003 0.000 0.867 477 T HN 0.117 nan 8.240 nan 0.000 0.454 478 E N 0.621 120.782 120.200 -0.065 0.000 2.338 478 E HA 0.045 4.393 4.350 -0.004 0.000 0.197 478 E C 1.915 178.469 176.600 -0.078 0.000 1.007 478 E CA 0.294 56.658 56.400 -0.060 0.000 0.849 478 E CB -0.133 29.525 29.700 -0.070 0.000 0.774 478 E HN 0.375 nan 8.360 nan 0.000 0.506 479 L N 0.693 121.842 121.223 -0.123 0.000 2.416 479 L HA -0.008 4.330 4.340 -0.004 0.000 0.216 479 L C 2.016 178.862 176.870 -0.039 0.000 1.098 479 L CA 0.960 55.725 54.840 -0.124 0.000 0.840 479 L CB -0.204 41.723 42.059 -0.221 0.000 0.981 479 L HN 0.042 nan 8.230 nan 0.000 0.462 480 Q N -0.343 119.453 119.800 -0.006 0.000 2.062 480 Q HA -0.012 4.326 4.340 -0.004 0.000 0.196 480 Q C 2.236 178.304 176.000 0.114 0.000 0.967 480 Q CA 1.440 57.288 55.803 0.076 0.000 0.832 480 Q CB -0.065 28.712 28.738 0.064 0.000 0.899 480 Q HN 0.458 nan 8.270 nan 0.000 0.442 481 A N 1.496 124.362 122.820 0.076 0.000 1.927 481 A HA -0.204 4.113 4.320 -0.004 0.000 0.220 481 A C 2.050 179.671 177.584 0.061 0.000 1.185 481 A CA 1.444 53.543 52.037 0.103 0.000 0.639 481 A CB -0.793 18.260 19.000 0.088 0.000 0.820 481 A HN 0.356 nan 8.150 nan 0.000 0.451 482 I N -2.011 118.575 120.570 0.026 0.000 2.493 482 I HA -0.206 3.962 4.170 -0.004 0.000 0.254 482 I C 2.415 178.532 176.117 -0.000 0.000 1.160 482 I CA 1.468 62.756 61.300 -0.019 0.000 1.445 482 I CB -0.662 37.325 38.000 -0.022 0.000 1.086 482 I HN 0.544 nan 8.210 nan 0.000 0.433 483 Y N 1.903 122.147 120.300 -0.092 0.000 2.220 483 Y HA -0.105 4.443 4.550 -0.003 0.000 0.291 483 Y C 2.334 178.172 175.900 -0.103 0.000 1.129 483 Y CA 1.190 59.233 58.100 -0.096 0.000 1.161 483 Y CB -0.425 37.997 38.460 -0.063 0.000 0.997 483 Y HN -0.009 nan 8.280 nan 0.000 0.522 484 L N -0.230 120.925 121.223 -0.113 0.000 1.989 484 L HA -0.231 4.106 4.340 -0.004 0.000 0.211 484 L C 2.657 179.317 176.870 -0.351 0.000 1.071 484 L CA 1.439 56.191 54.840 -0.147 0.000 0.749 484 L CB -1.140 41.032 42.059 0.187 0.000 0.890 484 L HN 0.248 nan 8.230 nan 0.000 0.431 485 A N -0.455 122.062 122.820 -0.505 0.000 2.186 485 A HA -0.099 4.219 4.320 -0.004 0.000 0.219 485 A C 2.087 179.162 177.584 -0.849 0.000 1.159 485 A CA 1.250 52.676 52.037 -1.018 0.000 0.680 485 A CB -0.559 17.893 19.000 -0.913 0.000 0.787 485 A HN 0.447 nan 8.150 nan 0.000 0.467 486 L N -1.967 118.954 121.223 -0.502 0.000 2.554 486 L HA 0.039 4.377 4.340 -0.004 0.000 0.225 486 L C 2.341 179.014 176.870 -0.328 0.000 1.104 486 L CA 0.338 54.956 54.840 -0.369 0.000 0.866 486 L CB 0.000 41.924 42.059 -0.226 0.000 1.047 486 L HN 0.398 nan 8.230 nan 0.000 0.468 487 Q N -0.548 119.028 119.800 -0.374 0.000 2.324 487 Q HA 0.012 4.349 4.340 -0.004 0.000 0.207 487 Q C 0.235 176.127 176.000 -0.181 0.000 0.928 487 Q CA 0.528 56.160 55.803 -0.285 0.000 0.890 487 Q CB 0.588 29.115 28.738 -0.352 0.000 1.001 487 Q HN 0.320 nan 8.270 nan 0.000 0.517 488 D N 1.142 121.430 120.400 -0.187 0.000 2.706 488 D HA 0.079 4.717 4.640 -0.004 0.000 0.236 488 D C -0.376 175.932 176.300 0.013 0.000 1.231 488 D CA 0.177 54.162 54.000 -0.025 0.000 0.828 488 D CB 0.343 41.236 40.800 0.155 0.000 1.015 488 D HN 0.076 nan 8.370 nan 0.000 0.484 489 S N -1.845 113.791 115.700 -0.106 0.000 2.588 489 S HA 0.726 5.194 4.470 -0.004 0.000 0.275 489 S C 0.457 175.047 174.600 -0.016 0.000 1.130 489 S CA -0.954 57.232 58.200 -0.023 0.000 0.855 489 S CB 2.219 65.238 63.200 -0.302 0.000 1.116 489 S HN 0.056 nan 8.310 nan 0.000 0.472 490 G N 0.192 109.018 108.800 0.043 0.000 2.485 490 G HA2 0.418 4.375 3.960 -0.004 0.000 0.260 490 G HA3 0.418 4.375 3.960 -0.004 0.000 0.260 490 G C 0.583 175.483 174.900 0.000 0.000 1.459 490 G CA -0.850 44.263 45.100 0.021 0.000 1.060 490 G HN 0.720 nan 8.290 nan 0.000 0.546 491 L N -0.571 120.656 121.223 0.007 0.000 2.291 491 L HA 0.127 4.464 4.340 -0.004 0.000 0.214 491 L C 0.936 177.815 176.870 0.015 0.000 1.120 491 L CA 0.841 55.683 54.840 0.003 0.000 0.799 491 L CB -0.155 41.908 42.059 0.007 0.000 0.925 491 L HN 0.401 nan 8.230 nan 0.000 0.446 492 E N -0.068 120.151 120.200 0.032 0.000 2.145 492 E HA 0.495 4.843 4.350 -0.004 0.000 0.270 492 E C -1.141 175.505 176.600 0.076 0.000 0.906 492 E CA -0.360 56.071 56.400 0.051 0.000 0.761 492 E CB 2.362 32.093 29.700 0.052 0.000 1.116 492 E HN -0.143 nan 8.360 nan 0.000 0.408 493 V N 2.524 122.487 119.914 0.082 0.000 2.962 493 V HA 0.475 4.592 4.120 -0.004 0.000 0.313 493 V C -0.599 175.593 176.094 0.164 0.000 1.099 493 V CA -1.174 61.194 62.300 0.113 0.000 0.971 493 V CB 2.321 34.137 31.823 -0.012 0.000 1.028 493 V HN 0.592 nan 8.190 nan 0.000 0.430 494 N N 2.162 121.000 118.700 0.231 0.000 2.410 494 N HA 0.757 5.495 4.740 -0.004 0.000 0.287 494 N C -1.400 174.247 175.510 0.227 0.000 1.044 494 N CA -0.230 52.974 53.050 0.258 0.000 0.881 494 N CB 2.329 40.958 38.487 0.237 0.000 1.405 494 N HN 0.601 nan 8.380 nan 0.000 0.490 495 I N 0.827 121.471 120.570 0.123 0.000 2.582 495 I HA 0.515 4.682 4.170 -0.004 0.000 0.292 495 I C -0.400 175.681 176.117 -0.060 0.000 1.066 495 I CA -1.149 60.170 61.300 0.032 0.000 1.053 495 I CB 2.287 40.261 38.000 -0.043 0.000 1.241 495 I HN 0.214 nan 8.210 nan 0.000 0.421 496 V N 1.274 121.095 119.914 -0.154 0.000 2.638 496 V HA 0.871 4.989 4.120 -0.004 0.000 0.306 496 V C -0.644 175.317 176.094 -0.222 0.000 1.052 496 V CA -0.153 61.997 62.300 -0.249 0.000 0.885 496 V CB 1.526 33.052 31.823 -0.495 0.000 0.999 496 V HN 0.835 nan 8.190 nan 0.000 0.424 497 T N 1.549 115.993 114.554 -0.184 0.000 2.916 497 T HA 0.487 4.834 4.350 -0.004 0.000 0.292 497 T C 0.146 174.639 174.700 -0.345 0.000 1.064 497 T CA 0.246 62.244 62.100 -0.170 0.000 1.011 497 T CB 2.091 70.926 68.868 -0.054 0.000 1.152 497 T HN 0.998 nan 8.240 nan 0.000 0.510 498 D N 0.659 120.886 120.400 -0.288 0.000 2.349 498 D HA 0.145 4.783 4.640 -0.004 0.000 0.214 498 D C 0.386 176.618 176.300 -0.115 0.000 1.063 498 D CA -0.121 53.627 54.000 -0.421 0.000 0.847 498 D CB 0.228 40.849 40.800 -0.300 0.000 0.933 498 D HN 0.225 nan 8.370 nan 0.000 0.513 499 S N -0.091 115.669 115.700 0.099 0.000 2.498 499 S HA 0.231 4.699 4.470 -0.004 0.000 0.317 499 S C 0.632 175.497 174.600 0.441 0.000 1.090 499 S CA -0.510 57.866 58.200 0.294 0.000 1.089 499 S CB 1.689 64.967 63.200 0.130 0.000 0.997 499 S HN -0.137 nan 8.310 nan 0.000 0.470 500 Q N 3.088 123.137 119.800 0.415 0.000 2.079 500 Q HA -0.055 4.282 4.340 -0.004 0.000 0.200 500 Q C 1.377 177.479 176.000 0.170 0.000 0.974 500 Q CA 1.504 57.376 55.803 0.113 0.000 0.840 500 Q CB -0.432 28.238 28.738 -0.113 0.000 0.898 500 Q HN 0.866 nan 8.270 nan 0.000 0.430 501 Y N 1.433 121.764 120.300 0.051 0.000 2.030 501 Y HA -0.353 4.195 4.550 -0.003 0.000 0.272 501 Y C 2.217 178.138 175.900 0.035 0.000 1.185 501 Y CA 1.527 59.651 58.100 0.039 0.000 1.120 501 Y CB -1.067 37.422 38.460 0.048 0.000 0.955 501 Y HN 0.102 nan 8.280 nan 0.000 0.495 502 A N 0.172 123.144 122.820 0.254 0.000 1.865 502 A HA -0.221 4.097 4.320 -0.004 0.000 0.217 502 A C 2.359 180.020 177.584 0.129 0.000 1.191 502 A CA 1.975 54.065 52.037 0.088 0.000 0.623 502 A CB -1.444 17.568 19.000 0.019 0.000 0.826 502 A HN 0.557 nan 8.150 nan 0.000 0.444 503 L N 0.000 121.313 121.223 0.150 0.000 1.989 503 L HA -0.071 4.267 4.340 -0.004 0.000 0.211 503 L C 2.452 179.380 176.870 0.096 0.000 1.071 503 L CA 2.519 57.427 54.840 0.113 0.000 0.749 503 L CB -1.228 40.896 42.059 0.109 0.000 0.890 503 L HN 0.368 nan 8.230 nan 0.000 0.431 504 G N 0.006 108.855 108.800 0.082 0.000 2.721 504 G HA2 -0.373 3.585 3.960 -0.004 0.000 0.218 504 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.218 504 G C 1.488 176.502 174.900 0.189 0.000 1.265 504 G CA 1.539 46.689 45.100 0.084 0.000 0.796 504 G HN 0.425 nan 8.290 nan 0.000 0.620 505 I N 1.187 121.872 120.570 0.191 0.000 2.229 505 I HA -0.205 3.963 4.170 -0.004 0.000 0.250 505 I C 2.544 178.769 176.117 0.180 0.000 1.096 505 I CA 0.826 62.226 61.300 0.167 0.000 1.358 505 I CB -0.452 37.558 38.000 0.018 0.000 1.047 505 I HN 0.146 nan 8.210 nan 0.000 0.422 506 I N -0.575 120.095 120.570 0.167 0.000 2.235 506 I HA -0.168 4.000 4.170 -0.004 0.000 0.241 506 I C 2.435 178.701 176.117 0.247 0.000 1.085 506 I CA 1.048 62.466 61.300 0.197 0.000 1.378 506 I CB -1.729 36.355 38.000 0.141 0.000 1.076 506 I HN 0.275 nan 8.210 nan 0.000 0.415 507 Q N 0.985 120.941 119.800 0.259 0.000 2.182 507 Q HA -0.246 4.091 4.340 -0.004 0.000 0.213 507 Q C 2.227 178.506 176.000 0.465 0.000 1.000 507 Q CA 2.304 58.333 55.803 0.375 0.000 0.889 507 Q CB -0.686 28.284 28.738 0.388 0.000 0.932 507 Q HN 0.595 nan 8.270 nan 0.000 0.415 508 A N 0.448 123.552 122.820 0.473 0.000 2.216 508 A HA -0.130 4.188 4.320 -0.004 0.000 0.214 508 A C 0.415 177.952 177.584 -0.079 0.000 1.160 508 A CA 0.620 52.808 52.037 0.253 0.000 0.725 508 A CB -0.262 18.955 19.000 0.362 0.000 0.784 508 A HN 0.519 nan 8.150 nan 0.000 0.472 509 Q N -1.290 118.474 119.800 -0.061 0.000 2.454 509 Q HA -0.133 4.204 4.340 -0.004 0.000 0.341 509 Q C -2.333 173.462 176.000 -0.340 0.000 1.437 509 Q CA 0.433 56.016 55.803 -0.367 0.000 0.935 509 Q CB -1.804 26.560 28.738 -0.625 0.000 1.164 509 Q HN 0.614 nan 8.270 nan 0.000 0.373 510 P HA 0.103 nan 4.420 nan 0.000 0.274 510 P C -0.084 177.295 177.300 0.132 0.000 1.246 510 P CA -0.086 63.038 63.100 0.041 0.000 0.795 510 P CB 1.004 32.794 31.700 0.151 0.000 1.006 511 D N -0.668 119.808 120.400 0.127 0.000 3.084 511 D HA 0.124 4.762 4.640 -0.004 0.000 0.294 511 D C 0.437 176.887 176.300 0.250 0.000 1.165 511 D CA 1.176 55.326 54.000 0.250 0.000 1.008 511 D CB -0.073 40.819 40.800 0.152 0.000 1.266 511 D HN 0.183 nan 8.370 nan 0.000 0.449 512 K N -0.171 120.337 120.400 0.180 0.000 2.148 512 K HA 0.675 4.992 4.320 -0.004 0.000 0.239 512 K C -0.453 176.236 176.600 0.149 0.000 1.018 512 K CA -0.531 55.848 56.287 0.154 0.000 0.923 512 K CB 1.472 34.047 32.500 0.125 0.000 1.117 512 K HN 0.006 nan 8.250 nan 0.000 0.477 513 S N -0.504 115.271 115.700 0.126 0.000 2.615 513 S HA 0.307 4.775 4.470 -0.004 0.000 0.268 513 S C -1.739 172.923 174.600 0.104 0.000 1.146 513 S CA -0.600 57.692 58.200 0.153 0.000 0.818 513 S CB 0.841 64.152 63.200 0.185 0.000 1.111 513 S HN 0.571 nan 8.310 nan 0.000 0.465 514 E N 0.915 121.183 120.200 0.113 0.000 4.170 514 E HA 0.397 4.745 4.350 -0.004 0.000 0.215 514 E C -0.526 176.125 176.600 0.085 0.000 1.119 514 E CA -0.018 56.421 56.400 0.065 0.000 1.396 514 E CB 0.487 30.202 29.700 0.026 0.000 1.182 514 E HN 0.378 nan 8.360 nan 0.000 0.438 515 S N 0.294 116.054 115.700 0.101 0.000 2.744 515 S HA 0.086 4.553 4.470 -0.004 0.000 0.265 515 S C 0.778 175.393 174.600 0.025 0.000 1.065 515 S CA 0.596 58.849 58.200 0.089 0.000 1.191 515 S CB 0.263 63.555 63.200 0.153 0.000 1.150 515 S HN 0.446 nan 8.310 nan 0.000 0.646 516 E N 0.745 120.952 120.200 0.010 0.000 4.609 516 E HA -0.298 4.050 4.350 -0.004 0.000 0.178 516 E C 0.850 177.401 176.600 -0.082 0.000 1.274 516 E CA 1.879 58.261 56.400 -0.029 0.000 2.344 516 E CB -1.820 27.863 29.700 -0.028 0.000 1.833 516 E HN 0.466 nan 8.360 nan 0.000 0.404 517 L N -0.068 121.092 121.223 -0.105 0.000 1.989 517 L HA -0.151 4.187 4.340 -0.004 0.000 0.211 517 L C 2.291 179.032 176.870 -0.215 0.000 1.071 517 L CA 2.149 56.863 54.840 -0.210 0.000 0.749 517 L CB -0.230 41.723 42.059 -0.177 0.000 0.890 517 L HN 0.307 nan 8.230 nan 0.000 0.431 518 V N -0.068 119.779 119.914 -0.111 0.000 2.515 518 V HA -0.266 3.852 4.120 -0.004 0.000 0.250 518 V C 2.297 178.364 176.094 -0.044 0.000 1.058 518 V CA 1.877 64.130 62.300 -0.079 0.000 1.064 518 V CB -0.983 30.817 31.823 -0.038 0.000 0.675 518 V HN 0.569 nan 8.190 nan 0.000 0.461 519 N N 0.007 118.693 118.700 -0.024 0.000 2.364 519 N HA -0.200 4.538 4.740 -0.004 0.000 0.183 519 N C 1.928 177.408 175.510 -0.050 0.000 1.022 519 N CA 1.391 54.437 53.050 -0.006 0.000 0.883 519 N CB 0.129 38.618 38.487 0.003 0.000 0.965 519 N HN 0.633 nan 8.380 nan 0.000 0.438 520 Q N -0.084 119.650 119.800 -0.110 0.000 2.250 520 Q HA 0.156 4.494 4.340 -0.004 0.000 0.200 520 Q C 2.095 178.032 176.000 -0.105 0.000 0.941 520 Q CA 0.180 55.903 55.803 -0.133 0.000 0.872 520 Q CB 0.308 28.899 28.738 -0.246 0.000 0.965 520 Q HN 0.360 nan 8.270 nan 0.000 0.480 521 I N 1.030 121.517 120.570 -0.139 0.000 2.454 521 I HA -0.255 3.913 4.170 -0.004 0.000 0.254 521 I C 1.897 177.956 176.117 -0.097 0.000 1.156 521 I CA 0.831 62.090 61.300 -0.067 0.000 1.433 521 I CB -0.321 37.629 38.000 -0.084 0.000 1.082 521 I HN 0.311 nan 8.210 nan 0.000 0.432 522 I N 0.563 121.075 120.570 -0.097 0.000 2.286 522 I HA -0.235 3.933 4.170 -0.004 0.000 0.245 522 I C 2.490 178.512 176.117 -0.158 0.000 1.104 522 I CA 1.191 62.408 61.300 -0.138 0.000 1.397 522 I CB -0.932 37.080 38.000 0.020 0.000 1.072 522 I HN 0.345 nan 8.210 nan 0.000 0.417 523 E N 1.192 121.328 120.200 -0.106 0.000 2.086 523 E HA -0.328 4.019 4.350 -0.004 0.000 0.200 523 E C 2.181 178.712 176.600 -0.116 0.000 1.012 523 E CA 2.001 58.333 56.400 -0.113 0.000 0.812 523 E CB 0.100 29.757 29.700 -0.072 0.000 0.743 523 E HN 0.403 nan 8.360 nan 0.000 0.453 524 Q N 0.289 120.034 119.800 -0.092 0.000 2.016 524 Q HA -0.054 4.284 4.340 -0.004 0.000 0.200 524 Q C 2.327 178.225 176.000 -0.170 0.000 0.978 524 Q CA 1.205 56.945 55.803 -0.105 0.000 0.833 524 Q CB -0.230 28.464 28.738 -0.073 0.000 0.895 524 Q HN 0.334 nan 8.270 nan 0.000 0.427 525 L N 0.002 121.065 121.223 -0.267 0.000 2.051 525 L HA -0.259 4.078 4.340 -0.004 0.000 0.214 525 L C 2.119 178.791 176.870 -0.330 0.000 1.076 525 L CA 1.176 55.752 54.840 -0.439 0.000 0.758 525 L CB -0.568 40.930 42.059 -0.936 0.000 0.890 525 L HN 0.299 nan 8.230 nan 0.000 0.433 526 I N -0.677 119.755 120.570 -0.230 0.000 2.226 526 I HA -0.304 3.864 4.170 -0.004 0.000 0.245 526 I C 2.546 178.636 176.117 -0.045 0.000 1.100 526 I CA 1.407 62.671 61.300 -0.059 0.000 1.374 526 I CB -0.368 37.569 38.000 -0.105 0.000 1.057 526 I HN 0.242 nan 8.210 nan 0.000 0.413 527 K N 0.796 121.147 120.400 -0.081 0.000 2.007 527 K HA -0.039 4.279 4.320 -0.004 0.000 0.206 527 K C 0.510 177.086 176.600 -0.039 0.000 1.047 527 K CA 0.560 56.813 56.287 -0.057 0.000 0.937 527 K CB -0.056 32.403 32.500 -0.068 0.000 0.718 527 K HN 0.045 nan 8.250 nan 0.000 0.438 528 K N 2.349 122.715 120.400 -0.058 0.000 2.405 528 K HA -0.097 4.221 4.320 -0.004 0.000 0.276 528 K C 0.651 177.248 176.600 -0.004 0.000 1.099 528 K CA 0.644 56.907 56.287 -0.039 0.000 1.120 528 K CB 0.569 33.030 32.500 -0.065 0.000 0.877 528 K HN 0.280 nan 8.250 nan 0.000 0.472 529 E N 2.456 122.663 120.200 0.012 0.000 2.208 529 E HA -0.105 4.243 4.350 -0.004 0.000 0.193 529 E C -0.466 176.163 176.600 0.048 0.000 0.988 529 E CA 1.065 57.485 56.400 0.033 0.000 0.828 529 E CB 0.393 30.110 29.700 0.028 0.000 0.763 529 E HN 0.327 nan 8.360 nan 0.000 0.478 530 K N 0.425 120.853 120.400 0.047 0.000 2.578 530 K HA 0.363 4.681 4.320 -0.004 0.000 0.250 530 K C -1.562 175.083 176.600 0.075 0.000 0.955 530 K CA -0.510 55.817 56.287 0.067 0.000 0.825 530 K CB 2.690 35.227 32.500 0.061 0.000 1.151 530 K HN -0.171 nan 8.250 nan 0.000 0.432 531 V N 2.616 122.589 119.914 0.099 0.000 2.823 531 V HA 0.498 4.615 4.120 -0.004 0.000 0.312 531 V C -1.306 174.895 176.094 0.178 0.000 1.072 531 V CA -1.034 61.326 62.300 0.100 0.000 0.937 531 V CB 1.762 33.613 31.823 0.048 0.000 1.013 531 V HN 0.725 nan 8.190 nan 0.000 0.430 532 Y N 3.928 124.253 120.300 0.042 0.000 2.524 532 Y HA 0.846 5.394 4.550 -0.004 0.000 0.347 532 Y C -1.691 174.236 175.900 0.045 0.000 1.005 532 Y CA -1.308 56.824 58.100 0.052 0.000 1.025 532 Y CB 2.052 40.541 38.460 0.049 0.000 1.275 532 Y HN 0.634 nan 8.280 nan 0.000 0.460 533 L N 4.595 125.332 121.223 -0.810 0.000 2.505 533 L HA 0.949 5.287 4.340 -0.004 0.000 0.266 533 L C -1.544 174.960 176.870 -0.610 0.000 0.954 533 L CA -0.304 54.252 54.840 -0.472 0.000 0.852 533 L CB 1.451 43.391 42.059 -0.199 0.000 1.282 533 L HN 0.829 nan 8.230 nan 0.000 0.403 534 A N 3.384 126.010 122.820 -0.323 0.000 2.347 534 A HA 0.892 5.209 4.320 -0.004 0.000 0.301 534 A C -1.948 175.658 177.584 0.036 0.000 1.163 534 A CA -0.541 51.425 52.037 -0.118 0.000 0.860 534 A CB 1.026 20.055 19.000 0.048 0.000 1.367 534 A HN 0.844 nan 8.150 nan 0.000 0.461 535 W N -0.429 120.819 121.300 -0.086 0.000 2.936 535 W HA 0.605 5.263 4.660 -0.003 0.000 0.338 535 W C -1.460 175.027 176.519 -0.055 0.000 1.121 535 W CA -0.329 56.973 57.345 -0.073 0.000 1.209 535 W CB 1.994 31.417 29.460 -0.062 0.000 1.420 535 W HN 0.716 nan 8.180 nan 0.000 0.516 536 V N 2.554 121.777 119.914 -1.151 0.000 3.087 536 V HA 0.571 4.689 4.120 -0.004 0.000 0.306 536 V C -2.573 172.589 176.094 -1.554 0.000 1.187 536 V CA -2.669 59.037 62.300 -0.990 0.000 0.999 536 V CB 1.406 32.938 31.823 -0.485 0.000 1.049 536 V HN 0.446 nan 8.190 nan 0.000 0.431 537 P HA 0.229 nan 4.420 nan 0.000 0.269 537 P C 0.538 177.590 177.300 -0.412 0.000 1.217 537 P CA 0.632 63.410 63.100 -0.536 0.000 0.783 537 P CB 0.759 32.359 31.700 -0.167 0.000 0.898 538 A N 2.477 125.138 122.820 -0.265 0.000 1.832 538 A HA -0.104 4.214 4.320 -0.004 0.000 0.214 538 A C 0.396 177.763 177.584 -0.361 0.000 1.204 538 A CA 1.469 53.310 52.037 -0.326 0.000 0.606 538 A CB -1.278 17.507 19.000 -0.358 0.000 0.849 538 A HN 0.705 nan 8.150 nan 0.000 0.445 539 H N -1.062 117.996 119.070 -0.021 0.000 2.439 539 H HA 0.568 5.122 4.556 -0.004 0.000 0.239 539 H C -0.971 174.352 175.328 -0.009 0.000 1.432 539 H CA -0.309 55.734 56.048 -0.009 0.000 1.373 539 H CB 0.548 30.313 29.762 0.005 0.000 1.463 539 H HN 0.162 nan 8.280 nan 0.000 0.530 540 K N 0.689 121.113 120.400 0.040 0.000 2.422 540 K HA 0.425 4.743 4.320 -0.004 0.000 0.251 540 K C 0.274 176.885 176.600 0.019 0.000 0.933 540 K CA -0.784 55.518 56.287 0.025 0.000 0.798 540 K CB 1.644 34.139 32.500 -0.009 0.000 1.238 540 K HN 0.526 nan 8.250 nan 0.000 0.428 541 G N 3.735 112.550 108.800 0.025 0.000 2.789 541 G HA2 0.230 4.188 3.960 -0.004 0.000 0.281 541 G HA3 0.230 4.188 3.960 -0.004 0.000 0.281 541 G C 0.136 175.046 174.900 0.017 0.000 0.708 541 G CA 0.100 45.213 45.100 0.022 0.000 2.067 541 G HN 0.541 nan 8.290 nan 0.000 0.554 542 I N 1.168 121.747 120.570 0.014 0.000 3.904 542 I HA 0.642 4.809 4.170 -0.004 0.000 0.235 542 I C 1.318 177.454 176.117 0.031 0.000 1.062 542 I CA 0.644 61.956 61.300 0.020 0.000 1.574 542 I CB -0.588 37.419 38.000 0.011 0.000 1.503 542 I HN 0.557 nan 8.210 nan 0.000 0.463 543 G N -1.012 107.812 108.800 0.040 0.000 2.453 543 G HA2 0.460 4.417 3.960 -0.004 0.000 0.665 543 G HA3 0.460 4.417 3.960 -0.004 0.000 0.665 543 G C 0.267 175.196 174.900 0.047 0.000 1.411 543 G CA -0.534 44.582 45.100 0.026 0.000 0.889 543 G HN 1.100 nan 8.290 nan 0.000 0.651 544 G N 1.265 110.050 108.800 -0.026 0.000 3.329 544 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.220 544 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.220 544 G C 1.464 176.410 174.900 0.076 0.000 1.358 544 G CA 1.372 46.385 45.100 -0.144 0.000 0.856 544 G HN 1.976 nan 8.290 nan 0.000 0.551 545 N N 1.283 120.127 118.700 0.240 0.000 2.171 545 N HA 0.004 4.741 4.740 -0.004 0.000 0.184 545 N C 1.923 177.479 175.510 0.075 0.000 1.021 545 N CA 2.096 55.257 53.050 0.185 0.000 0.854 545 N CB -0.312 38.222 38.487 0.079 0.000 0.994 545 N HN 0.692 nan 8.380 nan 0.000 0.426 546 E N -0.164 120.064 120.200 0.048 0.000 2.130 546 E HA -0.285 4.062 4.350 -0.004 0.000 0.196 546 E C 1.560 178.175 176.600 0.025 0.000 0.998 546 E CA 1.269 57.688 56.400 0.031 0.000 0.806 546 E CB -0.025 29.689 29.700 0.024 0.000 0.738 546 E HN 0.401 nan 8.360 nan 0.000 0.459 547 Q N -0.400 119.407 119.800 0.012 0.000 2.291 547 Q HA -0.087 4.251 4.340 -0.004 0.000 0.205 547 Q C 1.993 177.998 176.000 0.010 0.000 0.970 547 Q CA 1.106 56.908 55.803 -0.001 0.000 0.876 547 Q CB 0.225 28.946 28.738 -0.028 0.000 0.935 547 Q HN 0.222 nan 8.270 nan 0.000 0.455 548 V N 0.308 120.242 119.914 0.033 0.000 2.871 548 V HA -0.142 3.976 4.120 -0.004 0.000 0.256 548 V C 1.699 177.812 176.094 0.033 0.000 1.082 548 V CA 1.511 63.837 62.300 0.044 0.000 1.105 548 V CB -0.321 31.554 31.823 0.086 0.000 0.713 548 V HN 0.360 nan 8.190 nan 0.000 0.473 549 D N 0.446 120.866 120.400 0.033 0.000 2.162 549 D HA -0.105 4.533 4.640 -0.004 0.000 0.205 549 D C 2.131 178.451 176.300 0.032 0.000 0.964 549 D CA 0.724 54.748 54.000 0.040 0.000 0.847 549 D CB 0.186 41.021 40.800 0.059 0.000 0.988 549 D HN 0.211 nan 8.370 nan 0.000 0.480 550 K N 0.567 120.981 120.400 0.023 0.000 2.103 550 K HA -0.092 4.226 4.320 -0.004 0.000 0.207 550 K C 2.273 178.876 176.600 0.005 0.000 1.048 550 K CA 0.462 56.756 56.287 0.012 0.000 0.930 550 K CB -0.297 32.205 32.500 0.004 0.000 0.716 550 K HN 0.325 nan 8.250 nan 0.000 0.444 551 L N 0.932 122.155 121.223 0.001 0.000 2.395 551 L HA -0.045 4.292 4.340 -0.004 0.000 0.218 551 L C 1.417 178.284 176.870 -0.004 0.000 1.130 551 L CA 0.326 55.161 54.840 -0.009 0.000 0.826 551 L CB -0.070 41.975 42.059 -0.023 0.000 0.941 551 L HN -0.109 nan 8.230 nan 0.000 0.451 552 V N -4.245 115.674 119.914 0.008 0.000 2.852 552 V HA 0.290 4.408 4.120 -0.004 0.000 0.359 552 V C 0.413 176.518 176.094 0.020 0.000 1.244 552 V CA -0.525 61.783 62.300 0.013 0.000 1.371 552 V CB -0.050 31.785 31.823 0.020 0.000 1.491 552 V HN 0.086 nan 8.190 nan 0.000 0.603 553 S N 3.109 118.817 115.700 0.014 0.000 2.414 553 S HA 0.695 5.163 4.470 -0.004 0.000 0.290 553 S C 0.869 175.477 174.600 0.013 0.000 1.160 553 S CA 0.625 58.834 58.200 0.016 0.000 1.069 553 S CB 0.118 63.324 63.200 0.010 0.000 1.012 553 S HN 1.970 nan 8.310 nan 0.000 0.510 554 A N 0.000 122.831 122.820 0.018 0.000 2.254 554 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 554 A CA 0.000 52.047 52.037 0.016 0.000 0.836 554 A CB 0.000 19.006 19.000 0.011 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486