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 3klh_1_A 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 LVSAGIRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.343 177.300 0.072 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 I N -0.117 120.493 120.570 0.067 0.000 3.640 2 I HA 0.472 4.641 4.170 -0.002 0.000 0.288 2 I C 0.430 176.601 176.117 0.091 0.000 1.248 2 I CA -0.637 60.717 61.300 0.090 0.000 0.911 2 I CB 0.900 38.945 38.000 0.075 0.000 1.533 2 I HN 0.132 nan 8.210 nan 0.000 0.686 3 S N 1.805 117.568 115.700 0.106 0.000 2.549 3 S HA 0.402 4.871 4.470 -0.002 0.000 0.297 3 S C -2.013 172.654 174.600 0.112 0.000 1.115 3 S CA -0.855 57.423 58.200 0.128 0.000 1.059 3 S CB 1.787 65.080 63.200 0.155 0.000 1.046 3 S HN 0.502 nan 8.310 nan 0.000 0.506 4 P HA 0.323 nan 4.420 nan 0.000 0.269 4 P C -0.501 176.931 177.300 0.220 0.000 1.478 4 P CA -0.159 62.997 63.100 0.094 0.000 1.045 4 P CB -0.105 31.569 31.700 -0.044 0.000 1.512 5 I N 1.238 121.976 120.570 0.279 0.000 2.533 5 I HA 0.026 4.195 4.170 -0.002 0.000 0.284 5 I C 1.238 177.433 176.117 0.129 0.000 1.109 5 I CA -0.310 61.135 61.300 0.242 0.000 1.412 5 I CB -0.186 37.875 38.000 0.103 0.000 1.396 5 I HN 0.003 nan 8.210 nan 0.000 0.543 6 E N 4.100 124.368 120.200 0.113 0.000 2.502 6 E HA -0.094 4.255 4.350 -0.002 0.000 0.261 6 E C -0.157 176.473 176.600 0.050 0.000 0.974 6 E CA 0.056 56.500 56.400 0.074 0.000 0.936 6 E CB 0.520 30.256 29.700 0.061 0.000 0.926 6 E HN 0.614 nan 8.360 nan 0.000 0.459 7 T N 3.358 117.944 114.554 0.053 0.000 2.901 7 T HA 0.139 4.488 4.350 -0.002 0.000 0.301 7 T C -0.460 174.268 174.700 0.046 0.000 1.012 7 T CA -0.658 61.472 62.100 0.050 0.000 1.135 7 T CB 0.495 69.397 68.868 0.057 0.000 0.936 7 T HN 0.265 nan 8.240 nan 0.000 0.539 8 V N 9.549 129.490 119.914 0.045 0.000 2.461 8 V HA 0.311 4.429 4.120 -0.002 0.000 0.275 8 V C -1.643 174.493 176.094 0.070 0.000 1.047 8 V CA -1.604 60.728 62.300 0.052 0.000 0.955 8 V CB 1.008 32.860 31.823 0.048 0.000 0.988 8 V HN 0.798 nan 8.190 nan 0.000 0.471 9 P HA 0.232 nan 4.420 nan 0.000 0.271 9 P C -0.797 176.548 177.300 0.075 0.000 1.220 9 P CA 0.167 63.311 63.100 0.072 0.000 0.768 9 P CB 1.344 33.083 31.700 0.065 0.000 0.848 10 V N 0.687 120.616 119.914 0.024 0.000 2.876 10 V HA 0.662 4.781 4.120 -0.002 0.000 0.312 10 V C -0.359 175.715 176.094 -0.033 0.000 1.085 10 V CA -0.926 61.345 62.300 -0.047 0.000 0.945 10 V CB 2.483 34.203 31.823 -0.172 0.000 1.017 10 V HN 0.389 nan 8.190 nan 0.000 0.428 11 K N 2.581 122.984 120.400 0.004 0.000 2.279 11 K HA 0.768 5.087 4.320 -0.002 0.000 0.238 11 K C -1.312 175.395 176.600 0.179 0.000 1.084 11 K CA -1.006 55.368 56.287 0.144 0.000 0.885 11 K CB 2.263 34.802 32.500 0.065 0.000 1.319 11 K HN 0.636 nan 8.250 nan 0.000 0.494 12 L N 1.471 122.772 121.223 0.130 0.000 2.334 12 L HA 0.393 4.732 4.340 -0.002 0.000 0.272 12 L C -0.082 176.783 176.870 -0.008 0.000 1.020 12 L CA -0.928 53.937 54.840 0.041 0.000 0.812 12 L CB 1.380 43.361 42.059 -0.129 0.000 1.264 12 L HN 0.403 nan 8.230 nan 0.000 0.439 13 K N 1.964 122.348 120.400 -0.026 0.000 2.511 13 K HA 0.028 4.347 4.320 -0.002 0.000 0.280 13 K C -2.245 174.342 176.600 -0.023 0.000 1.008 13 K CA -1.274 54.992 56.287 -0.035 0.000 1.050 13 K CB -0.194 32.288 32.500 -0.030 0.000 0.889 13 K HN 0.247 nan 8.250 nan 0.000 0.484 14 P HA -0.151 nan 4.420 nan 0.000 0.252 14 P C 0.434 177.733 177.300 -0.002 0.000 1.147 14 P CA 1.228 64.324 63.100 -0.007 0.000 0.779 14 P CB 0.059 31.755 31.700 -0.008 0.000 0.733 15 G N 2.188 110.990 108.800 0.004 0.000 2.132 15 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.234 15 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.234 15 G C -0.010 174.892 174.900 0.004 0.000 0.989 15 G CA -0.351 44.754 45.100 0.008 0.000 0.676 15 G HN 0.447 nan 8.290 nan 0.000 0.522 16 M N -0.293 119.301 119.600 -0.010 0.000 2.664 16 M HA 0.588 5.067 4.480 -0.002 0.000 0.314 16 M C -0.351 175.922 176.300 -0.046 0.000 1.200 16 M CA -0.889 54.397 55.300 -0.024 0.000 0.916 16 M CB 1.797 34.373 32.600 -0.040 0.000 1.717 16 M HN 0.104 nan 8.290 nan 0.000 0.470 17 D N -0.022 120.350 120.400 -0.045 0.000 2.592 17 D HA 0.616 5.254 4.640 -0.002 0.000 0.259 17 D C -0.352 175.820 176.300 -0.213 0.000 1.144 17 D CA -0.152 53.819 54.000 -0.049 0.000 1.080 17 D CB 1.707 42.562 40.800 0.092 0.000 1.225 17 D HN 0.687 nan 8.370 nan 0.000 0.619 18 G N -0.325 108.255 108.800 -0.368 0.000 2.616 18 G HA2 0.399 4.358 3.960 -0.002 0.000 0.268 18 G HA3 0.399 4.358 3.960 -0.002 0.000 0.268 18 G C -2.260 172.549 174.900 -0.153 0.000 1.213 18 G CA -0.963 43.757 45.100 -0.634 0.000 0.926 18 G HN 0.411 nan 8.290 nan 0.000 0.523 19 P HA 0.206 nan 4.420 nan 0.000 0.276 19 P C -0.896 176.517 177.300 0.188 0.000 1.264 19 P CA 0.088 63.235 63.100 0.078 0.000 0.769 19 P CB 0.703 32.458 31.700 0.092 0.000 0.840 20 K N 2.939 123.437 120.400 0.164 0.000 2.602 20 K HA 0.342 4.661 4.320 -0.002 0.000 0.201 20 K C -0.544 176.102 176.600 0.077 0.000 1.070 20 K CA -0.626 55.750 56.287 0.147 0.000 1.026 20 K CB 1.003 33.590 32.500 0.145 0.000 1.534 20 K HN 0.237 nan 8.250 nan 0.000 0.560 21 V N 4.087 124.033 119.914 0.053 0.000 2.394 21 V HA 0.123 4.241 4.120 -0.002 0.000 0.282 21 V C 0.380 176.443 176.094 -0.052 0.000 1.031 21 V CA -1.080 61.222 62.300 0.004 0.000 0.881 21 V CB 0.934 32.747 31.823 -0.017 0.000 0.982 21 V HN 0.528 nan 8.190 nan 0.000 0.451 22 K N 3.708 124.078 120.400 -0.050 0.000 2.380 22 K HA 0.113 4.432 4.320 -0.002 0.000 0.267 22 K C -0.339 176.121 176.600 -0.232 0.000 0.990 22 K CA -0.327 55.913 56.287 -0.078 0.000 0.946 22 K CB 0.785 33.277 32.500 -0.013 0.000 0.937 22 K HN 0.614 nan 8.250 nan 0.000 0.491 23 Q N 1.810 121.488 119.800 -0.203 0.000 2.241 23 Q HA 0.253 4.592 4.340 -0.002 0.000 0.254 23 Q C -1.204 174.698 176.000 -0.163 0.000 0.917 23 Q CA -0.406 55.208 55.803 -0.315 0.000 0.919 23 Q CB 0.742 29.398 28.738 -0.136 0.000 1.237 23 Q HN 0.564 nan 8.270 nan 0.000 0.434 24 W N 4.206 125.525 121.300 0.031 0.000 2.251 24 W HA 0.373 5.032 4.660 -0.002 0.000 0.329 24 W C -2.143 174.392 176.519 0.026 0.000 1.234 24 W CA -2.505 54.847 57.345 0.012 0.000 1.228 24 W CB -0.176 29.271 29.460 -0.021 0.000 1.135 24 W HN 0.548 nan 8.180 nan 0.000 0.576 25 P HA 0.163 nan 4.420 nan 0.000 0.276 25 P C -0.142 177.255 177.300 0.161 0.000 1.253 25 P CA 0.218 63.409 63.100 0.152 0.000 0.766 25 P CB 0.562 32.324 31.700 0.103 0.000 0.845 26 L N 1.960 123.269 121.223 0.144 0.000 2.400 26 L HA 0.519 4.858 4.340 -0.002 0.000 0.264 26 L C 1.071 177.986 176.870 0.074 0.000 1.061 26 L CA -0.821 54.099 54.840 0.134 0.000 0.799 26 L CB 0.983 43.131 42.059 0.149 0.000 1.240 26 L HN 0.306 nan 8.230 nan 0.000 0.461 27 T N -3.455 111.133 114.554 0.057 0.000 2.897 27 T HA 0.063 4.412 4.350 -0.002 0.000 0.294 27 T C 0.851 175.542 174.700 -0.014 0.000 1.004 27 T CA -0.560 61.556 62.100 0.027 0.000 1.106 27 T CB 1.265 70.157 68.868 0.039 0.000 0.949 27 T HN 0.776 nan 8.240 nan 0.000 0.520 28 E N 0.900 121.092 120.200 -0.013 0.000 2.233 28 E HA -0.303 4.046 4.350 -0.002 0.000 0.199 28 E C 1.769 178.325 176.600 -0.073 0.000 1.004 28 E CA 1.767 58.148 56.400 -0.032 0.000 0.819 28 E CB -0.001 29.689 29.700 -0.016 0.000 0.738 28 E HN 0.920 nan 8.360 nan 0.000 0.478 29 E N 0.315 120.467 120.200 -0.081 0.000 2.072 29 E HA -0.188 4.161 4.350 -0.002 0.000 0.190 29 E C 1.842 178.223 176.600 -0.364 0.000 0.982 29 E CA 1.022 57.335 56.400 -0.144 0.000 0.803 29 E CB 0.123 29.796 29.700 -0.046 0.000 0.755 29 E HN 0.176 nan 8.360 nan 0.000 0.453 30 K N 0.296 120.486 120.400 -0.349 0.000 2.062 30 K HA -0.035 4.284 4.320 -0.002 0.000 0.205 30 K C 2.260 178.659 176.600 -0.334 0.000 1.051 30 K CA 1.119 57.088 56.287 -0.531 0.000 0.941 30 K CB -0.059 32.325 32.500 -0.193 0.000 0.719 30 K HN 0.181 nan 8.250 nan 0.000 0.440 31 I N 1.361 121.833 120.570 -0.163 0.000 2.099 31 I HA -0.311 3.858 4.170 -0.002 0.000 0.239 31 I C 2.358 178.408 176.117 -0.112 0.000 1.066 31 I CA 1.180 62.427 61.300 -0.088 0.000 1.324 31 I CB -0.217 37.761 38.000 -0.036 0.000 1.037 31 I HN 0.029 nan 8.210 nan 0.000 0.401 32 K N 1.300 121.622 120.400 -0.131 0.000 2.218 32 K HA -0.157 4.162 4.320 -0.002 0.000 0.205 32 K C 1.899 178.411 176.600 -0.146 0.000 1.046 32 K CA 1.605 57.824 56.287 -0.113 0.000 0.933 32 K CB -0.365 32.074 32.500 -0.102 0.000 0.728 32 K HN 0.382 nan 8.250 nan 0.000 0.454 33 A N 0.083 122.743 122.820 -0.267 0.000 1.897 33 A HA -0.027 4.292 4.320 -0.002 0.000 0.215 33 A C 2.147 179.638 177.584 -0.154 0.000 1.181 33 A CA 1.125 52.982 52.037 -0.299 0.000 0.620 33 A CB -0.501 18.067 19.000 -0.720 0.000 0.821 33 A HN 0.272 nan 8.150 nan 0.000 0.443 34 L N -0.210 120.933 121.223 -0.134 0.000 2.046 34 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 34 L C 2.534 179.395 176.870 -0.014 0.000 1.077 34 L CA 1.134 55.949 54.840 -0.043 0.000 0.747 34 L CB -0.606 41.452 42.059 -0.001 0.000 0.896 34 L HN 0.252 nan 8.230 nan 0.000 0.432 35 V N 0.169 120.076 119.914 -0.011 0.000 2.324 35 V HA -0.314 3.805 4.120 -0.002 0.000 0.250 35 V C 2.348 178.451 176.094 0.014 0.000 1.060 35 V CA 2.097 64.410 62.300 0.022 0.000 1.042 35 V CB -0.676 31.156 31.823 0.015 0.000 0.650 35 V HN 0.524 nan 8.190 nan 0.000 0.450 36 E N 0.035 120.230 120.200 -0.008 0.000 2.051 36 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 36 E C 2.266 178.867 176.600 0.001 0.000 0.991 36 E CA 1.445 57.844 56.400 -0.000 0.000 0.799 36 E CB -0.234 29.462 29.700 -0.005 0.000 0.748 36 E HN 0.428 nan 8.360 nan 0.000 0.449 37 I N 1.323 121.889 120.570 -0.007 0.000 2.127 37 I HA -0.290 3.879 4.170 -0.002 0.000 0.241 37 I C 2.523 178.619 176.117 -0.035 0.000 1.075 37 I CA 1.097 62.392 61.300 -0.009 0.000 1.334 37 I CB -1.387 36.610 38.000 -0.004 0.000 1.040 37 I HN 0.275 nan 8.210 nan 0.000 0.405 38 C N 0.520 119.774 119.300 -0.076 0.000 2.440 38 C HA -0.118 4.340 4.460 -0.002 0.000 0.278 38 C C 2.940 177.860 174.990 -0.117 0.000 1.295 38 C CA 1.235 60.116 59.018 -0.229 0.000 1.738 38 C CB -1.178 26.286 27.740 -0.460 0.000 1.987 38 C HN 0.533 nan 8.230 nan 0.000 0.492 39 T N 0.415 114.980 114.554 0.018 0.000 2.962 39 T HA -0.148 4.201 4.350 -0.002 0.000 0.270 39 T C 1.705 176.433 174.700 0.046 0.000 1.088 39 T CA 1.643 63.791 62.100 0.079 0.000 1.127 39 T CB -0.200 68.709 68.868 0.067 0.000 0.883 39 T HN 0.599 nan 8.240 nan 0.000 0.493 40 E N 1.477 121.690 120.200 0.020 0.000 2.051 40 E HA 0.051 4.400 4.350 -0.002 0.000 0.189 40 E C 1.964 178.583 176.600 0.031 0.000 0.979 40 E CA 0.940 57.354 56.400 0.023 0.000 0.803 40 E CB -0.603 29.107 29.700 0.017 0.000 0.761 40 E HN 0.429 nan 8.360 nan 0.000 0.451 41 L N 0.680 121.914 121.223 0.018 0.000 2.201 41 L HA -0.064 4.275 4.340 -0.002 0.000 0.212 41 L C 2.660 179.550 176.870 0.034 0.000 1.105 41 L CA 1.571 56.437 54.840 0.043 0.000 0.775 41 L CB -0.412 41.661 42.059 0.023 0.000 0.913 41 L HN 0.302 nan 8.230 nan 0.000 0.440 42 E N 0.706 120.925 120.200 0.032 0.000 2.112 42 E HA -0.251 4.098 4.350 -0.002 0.000 0.190 42 E C 2.114 178.759 176.600 0.074 0.000 0.979 42 E CA 0.804 57.262 56.400 0.097 0.000 0.814 42 E CB 0.219 30.060 29.700 0.235 0.000 0.762 42 E HN 0.116 nan 8.360 nan 0.000 0.460 43 K N 1.320 121.756 120.400 0.060 0.000 2.148 43 K HA -0.120 4.199 4.320 -0.002 0.000 0.204 43 K C 1.303 177.927 176.600 0.042 0.000 1.050 43 K CA 1.439 57.752 56.287 0.045 0.000 0.942 43 K CB 0.064 32.585 32.500 0.036 0.000 0.724 43 K HN 0.151 nan 8.250 nan 0.000 0.446 44 E N -1.303 118.928 120.200 0.051 0.000 2.465 44 E HA 0.121 4.470 4.350 -0.002 0.000 0.191 44 E C 0.477 177.116 176.600 0.066 0.000 1.053 44 E CA 0.366 56.801 56.400 0.058 0.000 0.869 44 E CB 0.223 29.968 29.700 0.074 0.000 0.977 44 E HN 0.526 nan 8.360 nan 0.000 0.483 45 G N 1.921 110.756 108.800 0.058 0.000 2.179 45 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.260 45 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.260 45 G C 1.111 176.042 174.900 0.052 0.000 0.977 45 G CA 0.604 45.735 45.100 0.052 0.000 0.641 45 G HN 0.105 nan 8.290 nan 0.000 0.533 46 K N 0.024 120.461 120.400 0.061 0.000 2.155 46 K HA 0.212 4.531 4.320 -0.002 0.000 0.203 46 K C 1.642 178.200 176.600 -0.070 0.000 1.052 46 K CA 1.623 57.924 56.287 0.023 0.000 0.948 46 K CB -0.138 32.437 32.500 0.125 0.000 0.728 46 K HN 0.929 nan 8.250 nan 0.000 0.448 47 I N -3.694 116.846 120.570 -0.051 0.000 3.145 47 I HA 0.505 4.674 4.170 -0.002 0.000 0.313 47 I C -0.798 175.368 176.117 0.082 0.000 1.122 47 I CA -0.935 60.330 61.300 -0.057 0.000 0.987 47 I CB 2.586 40.481 38.000 -0.174 0.000 1.236 47 I HN -0.326 nan 8.210 nan 0.000 0.453 48 S N 1.240 117.019 115.700 0.131 0.000 2.541 48 S HA 0.429 4.898 4.470 -0.002 0.000 0.271 48 S C -1.141 173.457 174.600 -0.004 0.000 1.133 48 S CA -0.908 57.345 58.200 0.088 0.000 0.876 48 S CB 1.859 65.072 63.200 0.022 0.000 1.105 48 S HN 0.462 nan 8.310 nan 0.000 0.470 49 K N 2.528 122.831 120.400 -0.161 0.000 2.401 49 K HA 0.291 4.610 4.320 -0.002 0.000 0.278 49 K C 0.174 176.651 176.600 -0.204 0.000 1.018 49 K CA 0.130 56.211 56.287 -0.342 0.000 0.981 49 K CB -0.139 32.162 32.500 -0.331 0.000 0.933 49 K HN 0.656 nan 8.250 nan 0.000 0.477 50 I N -1.632 118.811 120.570 -0.211 0.000 2.822 50 I HA 0.519 4.688 4.170 -0.002 0.000 0.312 50 I C 0.769 176.803 176.117 -0.138 0.000 1.011 50 I CA -1.244 59.973 61.300 -0.139 0.000 1.105 50 I CB 1.508 39.442 38.000 -0.111 0.000 1.291 50 I HN 0.409 nan 8.210 nan 0.000 0.474 51 G N 1.479 110.213 108.800 -0.109 0.000 2.616 51 G HA2 0.378 4.336 3.960 -0.002 0.000 0.268 51 G HA3 0.378 4.336 3.960 -0.002 0.000 0.268 51 G C -1.434 173.404 174.900 -0.103 0.000 1.213 51 G CA -1.073 43.967 45.100 -0.101 0.000 0.926 51 G HN 0.661 nan 8.290 nan 0.000 0.523 52 P HA -0.071 nan 4.420 nan 0.000 0.226 52 P C 1.025 178.267 177.300 -0.097 0.000 1.153 52 P CA 1.088 64.134 63.100 -0.090 0.000 0.777 52 P CB 0.201 31.855 31.700 -0.076 0.000 0.794 53 E N -0.165 119.977 120.200 -0.096 0.000 2.153 53 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 53 E C 1.240 177.749 176.600 -0.153 0.000 0.988 53 E CA 0.223 56.559 56.400 -0.107 0.000 0.811 53 E CB -0.878 28.769 29.700 -0.089 0.000 0.746 53 E HN 0.086 nan 8.360 nan 0.000 0.466 54 N N 2.372 120.979 118.700 -0.156 0.000 2.427 54 N HA -0.005 4.734 4.740 -0.002 0.000 0.269 54 N C -1.637 173.710 175.510 -0.273 0.000 1.235 54 N CA -1.210 51.714 53.050 -0.210 0.000 0.934 54 N CB 0.972 39.386 38.487 -0.120 0.000 1.121 54 N HN 0.074 nan 8.380 nan 0.000 0.480 55 P HA 0.076 nan 4.420 nan 0.000 0.262 55 P C -0.815 176.250 177.300 -0.391 0.000 1.304 55 P CA 0.162 62.999 63.100 -0.439 0.000 0.859 55 P CB -0.039 31.370 31.700 -0.485 0.000 1.310 56 Y N 0.363 120.675 120.300 0.019 0.000 2.457 56 Y HA 0.610 5.159 4.550 -0.002 0.000 0.333 56 Y C 0.714 176.644 175.900 0.050 0.000 1.119 56 Y CA -1.002 57.129 58.100 0.052 0.000 1.143 56 Y CB 1.310 39.830 38.460 0.099 0.000 1.230 56 Y HN -0.145 nan 8.280 nan 0.000 0.469 57 N N -0.089 118.753 118.700 0.237 0.000 2.636 57 N HA 0.424 5.163 4.740 -0.002 0.000 0.261 57 N C -1.682 173.911 175.510 0.139 0.000 1.195 57 N CA -0.570 52.575 53.050 0.160 0.000 0.902 57 N CB 1.932 40.462 38.487 0.071 0.000 1.627 57 N HN 0.711 nan 8.380 nan 0.000 0.491 58 T N -0.488 114.142 114.554 0.126 0.000 2.900 58 T HA 0.677 5.025 4.350 -0.002 0.000 0.295 58 T C -3.003 171.642 174.700 -0.092 0.000 1.044 58 T CA -1.881 60.237 62.100 0.030 0.000 0.995 58 T CB 1.892 70.804 68.868 0.072 0.000 1.072 58 T HN 0.207 nan 8.240 nan 0.000 0.473 59 P HA 0.299 nan 4.420 nan 0.000 0.264 59 P C -0.913 176.258 177.300 -0.214 0.000 1.193 59 P CA -0.351 62.489 63.100 -0.433 0.000 0.763 59 P CB 0.697 31.967 31.700 -0.717 0.000 0.810 60 V N 6.479 126.329 119.914 -0.107 0.000 2.447 60 V HA 0.697 4.816 4.120 -0.002 0.000 0.292 60 V C -1.283 174.954 176.094 0.238 0.000 1.021 60 V CA -0.692 61.618 62.300 0.016 0.000 0.850 60 V CB -0.121 31.700 31.823 -0.003 0.000 1.005 60 V HN 0.427 nan 8.190 nan 0.000 0.426 61 F N 4.920 124.932 119.950 0.103 0.000 2.577 61 F HA 1.000 5.526 4.527 -0.002 0.000 0.318 61 F C 0.001 175.899 175.800 0.164 0.000 1.065 61 F CA -0.816 57.311 58.000 0.212 0.000 0.929 61 F CB 1.615 40.867 39.000 0.419 0.000 1.237 61 F HN 0.651 nan 8.300 nan 0.000 0.468 62 A N 2.509 125.445 122.820 0.194 0.000 2.304 62 A HA 0.784 5.103 4.320 -0.002 0.000 0.301 62 A C -1.278 176.502 177.584 0.327 0.000 1.132 62 A CA -0.639 51.500 52.037 0.171 0.000 0.819 62 A CB 1.115 20.232 19.000 0.196 0.000 1.094 62 A HN 0.872 nan 8.150 nan 0.000 0.492 63 I N 0.694 121.408 120.570 0.240 0.000 2.656 63 I HA 0.457 4.626 4.170 -0.002 0.000 0.292 63 I C -0.525 175.559 176.117 -0.054 0.000 1.144 63 I CA -0.592 60.776 61.300 0.115 0.000 1.038 63 I CB 2.144 40.137 38.000 -0.012 0.000 1.244 63 I HN 0.767 nan 8.210 nan 0.000 0.420 64 K N 5.034 125.183 120.400 -0.420 0.000 2.130 64 K HA 0.597 4.916 4.320 -0.002 0.000 0.268 64 K C -0.679 175.722 176.600 -0.331 0.000 0.983 64 K CA -0.889 55.037 56.287 -0.601 0.000 0.893 64 K CB 1.344 33.105 32.500 -1.232 0.000 1.066 64 K HN 0.310 nan 8.250 nan 0.000 0.450 65 K N 2.144 122.398 120.400 -0.244 0.000 2.349 65 K HA 0.059 4.378 4.320 -0.002 0.000 0.288 65 K C 0.107 176.609 176.600 -0.163 0.000 1.058 65 K CA -0.136 56.055 56.287 -0.160 0.000 0.953 65 K CB 0.771 33.205 32.500 -0.111 0.000 0.997 65 K HN 0.469 nan 8.250 nan 0.000 0.477 66 K N 2.462 122.783 120.400 -0.132 0.000 2.585 66 K HA -0.091 4.228 4.320 -0.002 0.000 0.194 66 K C 0.397 176.943 176.600 -0.089 0.000 1.037 66 K CA 0.621 56.839 56.287 -0.115 0.000 0.964 66 K CB -0.188 32.258 32.500 -0.090 0.000 0.787 66 K HN 0.568 nan 8.250 nan 0.000 0.488 67 N N -1.119 117.531 118.700 -0.084 0.000 2.612 67 N HA 0.045 4.784 4.740 -0.002 0.000 0.224 67 N C 0.986 176.461 175.510 -0.059 0.000 1.051 67 N CA 0.556 53.568 53.050 -0.063 0.000 0.889 67 N CB 0.335 38.791 38.487 -0.051 0.000 1.449 67 N HN -0.149 nan 8.380 nan 0.000 0.442 68 S N -0.773 114.888 115.700 -0.066 0.000 2.524 68 S HA 0.103 4.572 4.470 -0.002 0.000 0.216 68 S C 0.228 174.791 174.600 -0.062 0.000 0.987 68 S CA 0.881 59.050 58.200 -0.052 0.000 0.909 68 S CB 0.207 63.382 63.200 -0.042 0.000 0.781 68 S HN 0.470 nan 8.310 nan 0.000 0.521 69 T N 0.852 115.342 114.554 -0.107 0.000 6.974 69 T HA -0.258 4.091 4.350 -0.002 0.000 0.287 69 T C 0.389 174.987 174.700 -0.169 0.000 2.146 69 T CA 1.292 63.301 62.100 -0.151 0.000 3.451 69 T CB -1.229 67.592 68.868 -0.079 0.000 1.630 69 T HN 0.582 nan 8.240 nan 0.000 1.173 70 R N 0.360 120.803 120.500 -0.095 0.000 2.537 70 R HA 0.310 4.649 4.340 -0.002 0.000 0.280 70 R C -0.536 175.737 176.300 -0.045 0.000 1.058 70 R CA -0.251 55.842 56.100 -0.012 0.000 1.057 70 R CB 0.360 30.664 30.300 0.006 0.000 0.973 70 R HN 0.347 nan 8.270 nan 0.000 0.438 71 W N 3.616 124.905 121.300 -0.019 0.000 2.381 71 W HA 0.391 5.050 4.660 -0.002 0.000 0.329 71 W C 0.279 176.775 176.519 -0.039 0.000 1.157 71 W CA -0.360 56.971 57.345 -0.023 0.000 1.240 71 W CB 1.013 30.466 29.460 -0.010 0.000 1.199 71 W HN 0.334 nan 8.180 nan 0.000 0.579 72 R N 2.061 122.673 120.500 0.186 0.000 2.628 72 R HA 0.235 4.574 4.340 -0.002 0.000 0.288 72 R C -0.523 175.789 176.300 0.020 0.000 0.980 72 R CA -1.316 54.822 56.100 0.063 0.000 0.891 72 R CB 2.184 32.478 30.300 -0.010 0.000 1.188 72 R HN 0.345 nan 8.270 nan 0.000 0.450 73 K N 3.372 123.765 120.400 -0.011 0.000 2.402 73 K HA 0.058 4.377 4.320 -0.002 0.000 0.285 73 K C -0.974 175.550 176.600 -0.125 0.000 1.054 73 K CA -0.081 56.167 56.287 -0.064 0.000 1.001 73 K CB 0.394 32.860 32.500 -0.058 0.000 0.946 73 K HN 0.277 nan 8.250 nan 0.000 0.473 74 L N 6.257 127.340 121.223 -0.233 0.000 2.316 74 L HA 0.297 4.636 4.340 -0.002 0.000 0.280 74 L C -1.365 175.283 176.870 -0.371 0.000 1.006 74 L CA -0.592 54.056 54.840 -0.319 0.000 0.836 74 L CB 1.683 43.444 42.059 -0.496 0.000 1.221 74 L HN 0.294 nan 8.230 nan 0.000 0.418 75 V N 3.568 123.285 119.914 -0.329 0.000 2.398 75 V HA 0.337 4.456 4.120 -0.002 0.000 0.286 75 V C -0.450 175.346 176.094 -0.497 0.000 1.026 75 V CA -0.680 61.328 62.300 -0.486 0.000 0.868 75 V CB 1.572 32.967 31.823 -0.713 0.000 0.982 75 V HN 0.710 nan 8.190 nan 0.000 0.443 76 D N 3.521 123.716 120.400 -0.343 0.000 2.441 76 D HA 0.286 4.925 4.640 -0.002 0.000 0.221 76 D C 0.089 176.243 176.300 -0.243 0.000 1.156 76 D CA -0.234 53.679 54.000 -0.145 0.000 0.896 76 D CB 0.395 41.282 40.800 0.146 0.000 1.028 76 D HN 0.358 nan 8.370 nan 0.000 0.509 77 F N 2.428 122.418 119.950 0.066 0.000 2.676 77 F HA 0.257 4.783 4.527 -0.001 0.000 0.300 77 F C 1.980 177.844 175.800 0.107 0.000 1.160 77 F CA -0.213 57.837 58.000 0.083 0.000 1.401 77 F CB -0.105 38.957 39.000 0.104 0.000 1.037 77 F HN 0.337 nan 8.300 nan 0.000 0.522 78 R N 0.036 120.658 120.500 0.203 0.000 2.117 78 R HA -0.173 4.166 4.340 -0.002 0.000 0.243 78 R C 1.956 178.350 176.300 0.156 0.000 1.143 78 R CA 1.355 57.553 56.100 0.162 0.000 0.968 78 R CB -0.145 30.228 30.300 0.123 0.000 0.863 78 R HN 0.244 nan 8.270 nan 0.000 0.444 79 E N 0.759 121.053 120.200 0.156 0.000 2.072 79 E HA -0.106 4.243 4.350 -0.002 0.000 0.190 79 E C 2.054 178.737 176.600 0.139 0.000 0.982 79 E CA 0.566 57.041 56.400 0.126 0.000 0.803 79 E CB -0.128 29.634 29.700 0.103 0.000 0.755 79 E HN 0.302 nan 8.360 nan 0.000 0.453 80 L N 1.396 122.746 121.223 0.211 0.000 1.994 80 L HA -0.225 4.113 4.340 -0.002 0.000 0.208 80 L C 1.996 179.012 176.870 0.243 0.000 1.071 80 L CA 1.200 56.160 54.840 0.199 0.000 0.745 80 L CB -0.318 41.896 42.059 0.258 0.000 0.892 80 L HN 0.118 nan 8.230 nan 0.000 0.431 81 N N 0.390 119.263 118.700 0.288 0.000 2.132 81 N HA -0.250 4.489 4.740 -0.002 0.000 0.191 81 N C 1.596 177.177 175.510 0.119 0.000 1.015 81 N CA 1.444 54.616 53.050 0.203 0.000 0.864 81 N CB -0.252 38.327 38.487 0.153 0.000 1.006 81 N HN 0.387 nan 8.380 nan 0.000 0.430 82 K N 0.406 120.867 120.400 0.103 0.000 2.439 82 K HA 0.035 4.353 4.320 -0.002 0.000 0.197 82 K C 1.438 178.064 176.600 0.043 0.000 1.041 82 K CA 0.589 56.912 56.287 0.061 0.000 0.970 82 K CB 0.203 32.737 32.500 0.056 0.000 0.773 82 K HN 0.187 nan 8.250 nan 0.000 0.479 83 R N -0.713 119.820 120.500 0.056 0.000 2.394 83 R HA 0.092 4.431 4.340 -0.002 0.000 0.220 83 R C 0.087 176.415 176.300 0.046 0.000 0.887 83 R CA 0.019 56.128 56.100 0.015 0.000 1.034 83 R CB 0.804 31.079 30.300 -0.043 0.000 1.179 83 R HN -0.090 nan 8.270 nan 0.000 0.561 84 T N 3.345 117.986 114.554 0.146 0.000 2.888 84 T HA 0.003 4.352 4.350 -0.002 0.000 0.301 84 T C 0.226 174.938 174.700 0.019 0.000 1.001 84 T CA -0.139 62.102 62.100 0.235 0.000 1.147 84 T CB 0.887 70.009 68.868 0.424 0.000 0.931 84 T HN 0.247 nan 8.240 nan 0.000 0.541 85 Q N 2.916 122.664 119.800 -0.087 0.000 2.593 85 Q HA -0.025 4.314 4.340 -0.002 0.000 0.285 85 Q C -0.748 174.953 176.000 -0.498 0.000 1.185 85 Q CA 0.103 55.735 55.803 -0.285 0.000 1.012 85 Q CB 0.386 28.899 28.738 -0.374 0.000 1.322 85 Q HN 0.454 nan 8.270 nan 0.000 0.500 86 D N 0.655 120.799 120.400 -0.427 0.000 2.225 86 D HA 0.286 4.925 4.640 -0.002 0.000 0.248 86 D C -0.879 175.086 176.300 -0.558 0.000 1.096 86 D CA -0.056 53.728 54.000 -0.360 0.000 0.863 86 D CB 0.512 41.223 40.800 -0.149 0.000 1.156 86 D HN 0.306 nan 8.370 nan 0.000 0.450 87 F N 0.990 120.889 119.950 -0.085 0.000 2.425 87 F HA 0.224 4.750 4.527 -0.002 0.000 0.331 87 F C 0.584 176.373 175.800 -0.018 0.000 1.085 87 F CA -1.147 56.819 58.000 -0.058 0.000 1.028 87 F CB 1.343 40.260 39.000 -0.137 0.000 1.177 87 F HN 0.280 nan 8.300 nan 0.000 0.487 88 W N 5.278 126.626 121.300 0.079 0.000 2.433 88 W HA 0.193 4.853 4.660 0.000 0.000 0.331 88 W C -0.503 176.053 176.519 0.061 0.000 1.110 88 W CA -0.705 56.665 57.345 0.042 0.000 1.450 88 W CB 0.460 29.930 29.460 0.016 0.000 1.348 88 W HN 0.524 nan 8.180 nan 0.000 0.415 89 E N 3.945 123.847 120.200 -0.497 0.000 2.493 89 E HA -0.067 4.282 4.350 -0.002 0.000 0.255 89 E C 1.110 177.551 176.600 -0.266 0.000 0.999 89 E CA 0.207 56.414 56.400 -0.321 0.000 0.934 89 E CB 1.502 31.012 29.700 -0.318 0.000 0.940 89 E HN 0.382 nan 8.360 nan 0.000 0.473 90 V N 2.566 122.448 119.914 -0.054 0.000 2.667 90 V HA -0.189 3.930 4.120 -0.002 0.000 0.252 90 V C 1.254 177.358 176.094 0.016 0.000 1.065 90 V CA 0.954 63.280 62.300 0.042 0.000 1.083 90 V CB -0.368 31.486 31.823 0.053 0.000 0.692 90 V HN 0.508 nan 8.190 nan 0.000 0.468 91 Q N 0.671 120.454 119.800 -0.028 0.000 2.262 91 Q HA 0.165 4.504 4.340 -0.002 0.000 0.272 91 Q C 0.414 176.418 176.000 0.007 0.000 1.076 91 Q CA 0.569 56.372 55.803 0.000 0.000 0.905 91 Q CB 0.636 29.360 28.738 -0.024 0.000 1.182 91 Q HN 0.502 nan 8.270 nan 0.000 0.390 92 L N 2.694 123.945 121.223 0.047 0.000 2.607 92 L HA 0.481 4.820 4.340 -0.002 0.000 0.228 92 L C 0.775 177.676 176.870 0.052 0.000 1.123 92 L CA 0.193 55.062 54.840 0.049 0.000 0.890 92 L CB 0.145 42.248 42.059 0.073 0.000 1.103 92 L HN 0.772 nan 8.230 nan 0.000 0.468 93 G N 0.907 109.750 108.800 0.072 0.000 2.368 93 G HA2 0.214 4.173 3.960 -0.002 0.000 0.303 93 G HA3 0.214 4.173 3.960 -0.002 0.000 0.303 93 G C -1.087 173.865 174.900 0.086 0.000 1.590 93 G CA -0.836 44.305 45.100 0.068 0.000 0.938 93 G HN 0.056 nan 8.290 nan 0.000 0.675 94 I N 0.073 120.673 120.570 0.050 0.000 2.638 94 I HA 0.692 4.861 4.170 -0.002 0.000 0.286 94 I C -1.713 174.357 176.117 -0.078 0.000 1.088 94 I CA -1.623 59.647 61.300 -0.049 0.000 1.397 94 I CB 1.242 39.172 38.000 -0.118 0.000 1.414 94 I HN 0.344 nan 8.210 nan 0.000 0.566 95 P HA 0.258 nan 4.420 nan 0.000 0.279 95 P C -1.372 175.842 177.300 -0.143 0.000 1.252 95 P CA -0.082 62.996 63.100 -0.035 0.000 0.811 95 P CB 0.910 32.717 31.700 0.178 0.000 1.035 96 H N 2.138 121.093 119.070 -0.191 0.000 2.658 96 H HA 0.207 4.761 4.556 -0.002 0.000 0.337 96 H C -1.791 173.266 175.328 -0.451 0.000 1.009 96 H CA -2.084 53.748 56.048 -0.360 0.000 1.231 96 H CB 2.278 31.826 29.762 -0.357 0.000 1.508 96 H HN 0.188 nan 8.280 nan 0.000 0.517 97 P HA -0.151 nan 4.420 nan 0.000 0.222 97 P C 0.949 177.976 177.300 -0.455 0.000 1.142 97 P CA 1.187 63.871 63.100 -0.694 0.000 0.788 97 P CB 0.165 31.051 31.700 -1.356 0.000 0.767 98 A N 0.182 122.926 122.820 -0.126 0.000 2.066 98 A HA 0.100 4.419 4.320 -0.002 0.000 0.218 98 A C 2.360 180.073 177.584 0.215 0.000 1.157 98 A CA 1.405 53.556 52.037 0.190 0.000 0.670 98 A CB -1.376 17.704 19.000 0.134 0.000 0.804 98 A HN 0.336 nan 8.150 nan 0.000 0.453 99 G N -0.905 107.829 108.800 -0.110 0.000 3.042 99 G HA2 0.388 4.347 3.960 -0.002 0.000 0.212 99 G HA3 0.388 4.347 3.960 -0.002 0.000 0.212 99 G C 0.381 175.295 174.900 0.024 0.000 1.166 99 G CA -0.330 44.678 45.100 -0.154 0.000 0.767 99 G HN 0.365 nan 8.290 nan 0.000 0.546 100 L N 0.796 121.975 121.223 -0.074 0.000 2.371 100 L HA 0.351 4.690 4.340 -0.002 0.000 0.272 100 L C 0.168 177.038 176.870 -0.000 0.000 1.124 100 L CA -0.368 54.342 54.840 -0.216 0.000 0.816 100 L CB 1.257 42.935 42.059 -0.635 0.000 1.129 100 L HN -0.016 nan 8.230 nan 0.000 0.448 101 K N 2.460 122.868 120.400 0.013 0.000 2.110 101 K HA 0.329 4.648 4.320 -0.002 0.000 0.263 101 K C -0.651 175.915 176.600 -0.058 0.000 0.975 101 K CA -0.898 55.432 56.287 0.072 0.000 0.895 101 K CB 1.246 33.814 32.500 0.113 0.000 1.060 101 K HN 0.358 nan 8.250 nan 0.000 0.448 102 K N 2.843 123.258 120.400 0.026 0.000 2.395 102 K HA 0.030 4.349 4.320 -0.002 0.000 0.283 102 K C -0.204 176.396 176.600 0.001 0.000 1.068 102 K CA 0.278 56.584 56.287 0.033 0.000 1.039 102 K CB 0.236 32.835 32.500 0.163 0.000 0.924 102 K HN 0.125 nan 8.250 nan 0.000 0.468 103 K N 2.900 123.274 120.400 -0.042 0.000 2.203 103 K HA 0.214 4.533 4.320 -0.002 0.000 0.251 103 K C 0.748 177.326 176.600 -0.036 0.000 0.944 103 K CA -0.775 55.490 56.287 -0.036 0.000 0.829 103 K CB 1.559 34.022 32.500 -0.062 0.000 1.125 103 K HN 0.208 nan 8.250 nan 0.000 0.430 104 K N 0.976 121.355 120.400 -0.035 0.000 1.971 104 K HA -0.030 4.289 4.320 -0.002 0.000 0.221 104 K C 0.400 176.937 176.600 -0.106 0.000 1.050 104 K CA 1.387 57.648 56.287 -0.044 0.000 0.967 104 K CB -0.303 32.175 32.500 -0.036 0.000 0.733 104 K HN 0.462 nan 8.250 nan 0.000 0.445 105 S N 0.635 116.196 115.700 -0.232 0.000 2.451 105 S HA 0.416 4.885 4.470 -0.002 0.000 0.301 105 S C -0.442 173.822 174.600 -0.561 0.000 1.116 105 S CA -0.821 57.079 58.200 -0.499 0.000 1.093 105 S CB 2.123 64.753 63.200 -0.950 0.000 1.017 105 S HN -0.036 nan 8.310 nan 0.000 0.482 106 V N 3.192 122.867 119.914 -0.399 0.000 2.540 106 V HA 0.660 4.779 4.120 -0.002 0.000 0.302 106 V C -0.216 175.617 176.094 -0.434 0.000 1.035 106 V CA -0.496 61.511 62.300 -0.489 0.000 0.873 106 V CB 2.128 33.558 31.823 -0.655 0.000 0.992 106 V HN 0.940 nan 8.190 nan 0.000 0.428 107 T N 3.349 117.661 114.554 -0.403 0.000 2.909 107 T HA 0.694 5.042 4.350 -0.002 0.000 0.299 107 T C -0.877 173.628 174.700 -0.325 0.000 1.073 107 T CA -0.510 61.474 62.100 -0.193 0.000 0.999 107 T CB 2.106 71.015 68.868 0.068 0.000 1.098 107 T HN 0.341 nan 8.240 nan 0.000 0.477 108 V N 3.195 123.052 119.914 -0.095 0.000 2.680 108 V HA 0.676 4.795 4.120 -0.002 0.000 0.309 108 V C -0.766 175.421 176.094 0.155 0.000 1.052 108 V CA -0.768 61.548 62.300 0.027 0.000 0.908 108 V CB 1.845 33.730 31.823 0.104 0.000 1.001 108 V HN 0.700 nan 8.190 nan 0.000 0.431 109 L N 2.956 124.257 121.223 0.131 0.000 2.371 109 L HA 0.708 5.047 4.340 -0.002 0.000 0.262 109 L C -1.347 175.587 176.870 0.108 0.000 1.006 109 L CA -0.626 54.268 54.840 0.090 0.000 0.818 109 L CB 2.609 44.680 42.059 0.021 0.000 1.354 109 L HN 0.507 nan 8.230 nan 0.000 0.415 110 D N 0.776 121.210 120.400 0.057 0.000 2.619 110 D HA 0.444 5.083 4.640 -0.002 0.000 0.241 110 D C -0.936 175.361 176.300 -0.004 0.000 1.087 110 D CA -0.229 53.800 54.000 0.049 0.000 0.851 110 D CB 3.131 43.964 40.800 0.054 0.000 1.474 110 D HN -0.014 nan 8.370 nan 0.000 0.478 111 V N 1.411 121.332 119.914 0.013 0.000 2.465 111 V HA 0.566 4.685 4.120 -0.002 0.000 0.279 111 V C 1.019 177.123 176.094 0.016 0.000 1.045 111 V CA -0.539 61.774 62.300 0.022 0.000 0.938 111 V CB 1.431 33.314 31.823 0.099 0.000 0.986 111 V HN 0.592 nan 8.190 nan 0.000 0.467 112 G N 2.156 110.981 108.800 0.042 0.000 2.395 112 G HA2 0.469 4.428 3.960 -0.002 0.000 0.283 112 G HA3 0.469 4.428 3.960 -0.002 0.000 0.283 112 G C -0.211 174.765 174.900 0.127 0.000 1.178 112 G CA -0.325 44.826 45.100 0.085 0.000 0.837 112 G HN 0.847 nan 8.290 nan 0.000 0.518 113 D N 0.184 120.636 120.400 0.085 0.000 2.697 113 D HA -0.232 4.407 4.640 -0.002 0.000 0.235 113 D C 1.553 177.967 176.300 0.188 0.000 1.167 113 D CA 0.936 55.005 54.000 0.116 0.000 0.656 113 D CB -1.251 39.636 40.800 0.144 0.000 1.025 113 D HN 0.640 nan 8.370 nan 0.000 0.419 114 A N -0.290 122.577 122.820 0.078 0.000 1.834 114 A HA -0.239 4.080 4.320 -0.002 0.000 0.216 114 A C 1.870 179.536 177.584 0.136 0.000 1.203 114 A CA 1.672 53.701 52.037 -0.014 0.000 0.621 114 A CB -0.800 17.827 19.000 -0.621 0.000 0.841 114 A HN 0.388 nan 8.150 nan 0.000 0.446 115 Y N -1.354 119.028 120.300 0.136 0.000 2.128 115 Y HA -0.198 4.351 4.550 -0.002 0.000 0.284 115 Y C 1.979 178.101 175.900 0.371 0.000 1.154 115 Y CA 1.642 59.912 58.100 0.285 0.000 1.149 115 Y CB -0.661 37.956 38.460 0.262 0.000 0.976 115 Y HN 0.314 nan 8.280 nan 0.000 0.505 116 F N -0.866 119.256 119.950 0.286 0.000 2.773 116 F HA -0.063 4.463 4.527 -0.002 0.000 0.299 116 F C 1.809 177.723 175.800 0.190 0.000 1.204 116 F CA 0.599 58.734 58.000 0.225 0.000 1.454 116 F CB -0.517 38.591 39.000 0.179 0.000 1.117 116 F HN -0.097 nan 8.300 nan 0.000 0.590 117 S N -1.479 114.428 115.700 0.345 0.000 2.526 117 S HA 0.202 4.671 4.470 -0.002 0.000 0.220 117 S C 0.432 175.156 174.600 0.205 0.000 1.017 117 S CA -0.076 58.279 58.200 0.258 0.000 0.930 117 S CB 0.636 63.995 63.200 0.264 0.000 0.856 117 S HN -0.117 nan 8.310 nan 0.000 0.497 118 V N 4.159 124.202 119.914 0.216 0.000 2.370 118 V HA 0.371 4.490 4.120 -0.002 0.000 0.283 118 V C -2.622 173.545 176.094 0.123 0.000 1.023 118 V CA -2.287 60.100 62.300 0.145 0.000 0.857 118 V CB 1.198 33.099 31.823 0.130 0.000 0.985 118 V HN 0.049 nan 8.190 nan 0.000 0.443 119 P HA 0.120 nan 4.420 nan 0.000 0.267 119 P C -0.724 176.618 177.300 0.070 0.000 1.200 119 P CA -0.191 62.954 63.100 0.075 0.000 0.772 119 P CB 0.549 32.290 31.700 0.070 0.000 0.855 120 L N 2.548 123.805 121.223 0.056 0.000 2.322 120 L HA 0.405 4.744 4.340 -0.002 0.000 0.279 120 L C -0.131 176.777 176.870 0.063 0.000 1.036 120 L CA -0.757 54.109 54.840 0.044 0.000 0.807 120 L CB 0.822 42.878 42.059 -0.005 0.000 1.226 120 L HN 0.212 nan 8.230 nan 0.000 0.433 121 D N 2.572 123.016 120.400 0.073 0.000 2.570 121 D HA -0.124 4.515 4.640 -0.002 0.000 0.243 121 D C 1.101 177.473 176.300 0.120 0.000 1.171 121 D CA 0.863 54.921 54.000 0.096 0.000 0.879 121 D CB 0.669 41.528 40.800 0.099 0.000 1.143 121 D HN 0.744 nan 8.370 nan 0.000 0.511 122 E N 2.326 122.577 120.200 0.085 0.000 2.171 122 E HA -0.214 4.134 4.350 -0.002 0.000 0.197 122 E C 0.289 176.927 176.600 0.062 0.000 0.997 122 E CA 1.029 57.467 56.400 0.063 0.000 0.810 122 E CB 0.232 29.958 29.700 0.044 0.000 0.738 122 E HN 0.505 nan 8.360 nan 0.000 0.467 123 D N -1.066 119.393 120.400 0.099 0.000 2.413 123 D HA 0.010 4.649 4.640 -0.002 0.000 0.237 123 D C 0.019 176.423 176.300 0.172 0.000 1.171 123 D CA 0.218 54.275 54.000 0.095 0.000 0.839 123 D CB 0.220 41.089 40.800 0.115 0.000 0.950 123 D HN 0.212 nan 8.370 nan 0.000 0.499 124 F N -0.243 119.683 119.950 -0.039 0.000 2.835 124 F HA 0.165 4.691 4.527 -0.002 0.000 0.341 124 F C 1.763 177.492 175.800 -0.120 0.000 0.940 124 F CA -0.117 57.887 58.000 0.006 0.000 1.125 124 F CB 0.439 39.496 39.000 0.095 0.000 0.974 124 F HN -0.267 nan 8.300 nan 0.000 0.601 125 R N 1.531 122.023 120.500 -0.014 0.000 2.133 125 R HA -0.230 4.109 4.340 -0.002 0.000 0.247 125 R C 2.008 178.210 176.300 -0.163 0.000 1.151 125 R CA 2.216 58.279 56.100 -0.063 0.000 0.971 125 R CB -0.713 29.587 30.300 0.000 0.000 0.866 125 R HN 0.388 nan 8.270 nan 0.000 0.447 126 K N -0.130 120.103 120.400 -0.279 0.000 2.218 126 K HA -0.202 4.117 4.320 -0.002 0.000 0.205 126 K C 1.149 177.625 176.600 -0.206 0.000 1.046 126 K CA 1.724 57.862 56.287 -0.248 0.000 0.933 126 K CB -0.338 31.979 32.500 -0.306 0.000 0.728 126 K HN 0.262 nan 8.250 nan 0.000 0.454 127 Y N 2.210 122.328 120.300 -0.304 0.000 2.519 127 Y HA -0.014 4.535 4.550 -0.002 0.000 0.287 127 Y C 2.209 177.965 175.900 -0.240 0.000 1.128 127 Y CA 0.996 58.816 58.100 -0.466 0.000 1.282 127 Y CB -0.361 37.533 38.460 -0.944 0.000 1.027 127 Y HN 0.270 nan 8.280 nan 0.000 0.551 128 T N -1.907 112.614 114.554 -0.055 0.000 3.272 128 T HA 0.448 4.797 4.350 -0.002 0.000 0.250 128 T C 0.800 175.771 174.700 0.451 0.000 1.082 128 T CA -0.006 62.161 62.100 0.112 0.000 0.968 128 T CB -0.770 68.085 68.868 -0.021 0.000 1.015 128 T HN 0.199 nan 8.240 nan 0.000 0.563 129 A N 1.840 124.847 122.820 0.312 0.000 2.520 129 A HA 0.546 4.865 4.320 -0.002 0.000 0.245 129 A C -0.047 177.777 177.584 0.400 0.000 1.072 129 A CA -0.555 51.655 52.037 0.288 0.000 0.761 129 A CB -0.515 18.594 19.000 0.183 0.000 1.004 129 A HN 0.785 nan 8.150 nan 0.000 0.499 130 F N -0.102 119.956 119.950 0.181 0.000 2.629 130 F HA 0.861 5.386 4.527 -0.002 0.000 0.316 130 F C -0.277 175.583 175.800 0.101 0.000 1.081 130 F CA -0.756 57.315 58.000 0.119 0.000 0.954 130 F CB 1.527 40.596 39.000 0.116 0.000 1.337 130 F HN 0.372 nan 8.300 nan 0.000 0.474 131 T N 3.014 117.657 114.554 0.148 0.000 2.893 131 T HA 0.452 4.801 4.350 -0.002 0.000 0.291 131 T C -1.057 173.724 174.700 0.135 0.000 1.028 131 T CA -0.528 61.588 62.100 0.027 0.000 0.995 131 T CB 1.921 70.790 68.868 0.001 0.000 1.051 131 T HN 0.816 nan 8.240 nan 0.000 0.470 132 I N 4.547 125.176 120.570 0.098 0.000 2.620 132 I HA 0.300 4.469 4.170 -0.002 0.000 0.280 132 I C -2.249 173.910 176.117 0.070 0.000 1.143 132 I CA -2.507 58.869 61.300 0.127 0.000 1.163 132 I CB 0.456 38.551 38.000 0.158 0.000 1.461 132 I HN 0.373 nan 8.210 nan 0.000 0.530 133 P HA -0.111 nan 4.420 nan 0.000 0.267 133 P C 0.012 177.331 177.300 0.033 0.000 1.158 133 P CA 0.622 63.746 63.100 0.041 0.000 0.756 133 P CB 0.263 31.997 31.700 0.058 0.000 0.766 134 S N 2.540 118.251 115.700 0.018 0.000 2.681 134 S HA 0.233 4.702 4.470 -0.002 0.000 0.270 134 S C 1.769 176.376 174.600 0.011 0.000 1.209 134 S CA -0.683 57.523 58.200 0.010 0.000 0.988 134 S CB 0.356 63.556 63.200 0.000 0.000 1.006 134 S HN 0.536 nan 8.310 nan 0.000 0.558 135 I N -0.980 119.592 120.570 0.003 0.000 2.179 135 I HA -0.048 4.121 4.170 -0.002 0.000 0.242 135 I C 0.528 176.649 176.117 0.006 0.000 1.088 135 I CA 1.568 62.869 61.300 0.002 0.000 1.357 135 I CB -1.898 36.098 38.000 -0.005 0.000 1.051 135 I HN 0.669 nan 8.210 nan 0.000 0.409 136 N N 1.715 120.418 118.700 0.004 0.000 2.443 136 N HA 0.138 4.877 4.740 -0.002 0.000 0.293 136 N C 0.117 175.631 175.510 0.006 0.000 1.159 136 N CA -0.445 52.608 53.050 0.005 0.000 0.904 136 N CB 1.000 39.488 38.487 0.001 0.000 1.214 136 N HN 0.066 nan 8.380 nan 0.000 0.513 137 N N 0.637 119.341 118.700 0.008 0.000 2.535 137 N HA -0.071 4.668 4.740 -0.002 0.000 0.203 137 N C 0.867 176.378 175.510 0.002 0.000 1.301 137 N CA 0.225 53.279 53.050 0.007 0.000 0.859 137 N CB -0.017 38.476 38.487 0.010 0.000 1.055 137 N HN 0.663 nan 8.380 nan 0.000 0.457 138 E N -1.178 119.022 120.200 -0.001 0.000 2.011 138 E HA -0.047 4.302 4.350 -0.002 0.000 0.191 138 E C -0.321 176.273 176.600 -0.010 0.000 0.979 138 E CA 0.844 57.240 56.400 -0.005 0.000 0.822 138 E CB -0.014 29.682 29.700 -0.007 0.000 0.782 138 E HN 0.077 nan 8.360 nan 0.000 0.459 139 T N 3.007 117.553 114.554 -0.013 0.000 2.856 139 T HA 0.370 4.719 4.350 -0.002 0.000 0.283 139 T C -2.598 172.090 174.700 -0.021 0.000 1.008 139 T CA -1.394 60.694 62.100 -0.019 0.000 0.997 139 T CB 1.737 70.591 68.868 -0.023 0.000 0.992 139 T HN 0.230 nan 8.240 nan 0.000 0.454 140 P HA 0.124 nan 4.420 nan 0.000 0.265 140 P C 0.517 177.797 177.300 -0.033 0.000 1.187 140 P CA -0.163 62.919 63.100 -0.029 0.000 0.766 140 P CB 0.220 31.896 31.700 -0.040 0.000 0.820 141 G N 2.338 111.124 108.800 -0.023 0.000 2.732 141 G HA2 0.237 4.196 3.960 -0.002 0.000 0.244 141 G HA3 0.237 4.196 3.960 -0.002 0.000 0.244 141 G C -0.038 174.833 174.900 -0.048 0.000 1.226 141 G CA -0.593 44.496 45.100 -0.019 0.000 0.860 141 G HN 0.399 nan 8.290 nan 0.000 0.583 142 I N 0.336 120.880 120.570 -0.044 0.000 2.648 142 I HA 0.175 4.344 4.170 -0.002 0.000 0.284 142 I C 0.790 176.805 176.117 -0.169 0.000 1.153 142 I CA -0.044 61.184 61.300 -0.119 0.000 1.426 142 I CB 0.491 38.445 38.000 -0.077 0.000 1.381 142 I HN 0.134 nan 8.210 nan 0.000 0.571 143 R N 5.361 125.684 120.500 -0.295 0.000 2.407 143 R HA 0.559 4.898 4.340 -0.002 0.000 0.303 143 R C -1.295 174.708 176.300 -0.495 0.000 0.981 143 R CA -0.883 55.034 56.100 -0.305 0.000 0.905 143 R CB 1.077 31.245 30.300 -0.220 0.000 1.099 143 R HN 0.483 nan 8.270 nan 0.000 0.459 144 Y N 0.096 120.068 120.300 -0.546 0.000 2.588 144 Y HA 0.305 4.854 4.550 -0.002 0.000 0.343 144 Y C 0.075 175.726 175.900 -0.415 0.000 1.065 144 Y CA -0.727 57.023 58.100 -0.585 0.000 1.038 144 Y CB 2.203 40.084 38.460 -0.966 0.000 1.297 144 Y HN 0.471 nan 8.280 nan 0.000 0.467 145 Q N -0.082 119.741 119.800 0.037 0.000 2.495 145 Q HA 0.569 4.908 4.340 -0.002 0.000 0.287 145 Q C -2.126 173.964 176.000 0.150 0.000 1.078 145 Q CA -1.099 54.795 55.803 0.152 0.000 0.793 145 Q CB 2.327 31.108 28.738 0.072 0.000 1.459 145 Q HN 0.640 nan 8.270 nan 0.000 0.422 146 Y N 0.883 121.253 120.300 0.117 0.000 2.320 146 Y HA 0.320 4.869 4.550 -0.002 0.000 0.324 146 Y C 0.676 176.560 175.900 -0.027 0.000 1.190 146 Y CA -0.059 58.058 58.100 0.028 0.000 1.215 146 Y CB 1.307 39.730 38.460 -0.063 0.000 1.221 146 Y HN 0.736 nan 8.280 nan 0.000 0.486 147 N N 0.664 119.420 118.700 0.092 0.000 2.166 147 N HA 0.104 4.843 4.740 -0.002 0.000 0.213 147 N C -0.797 174.739 175.510 0.043 0.000 1.222 147 N CA 0.381 53.463 53.050 0.053 0.000 0.900 147 N CB 1.177 39.684 38.487 0.034 0.000 1.055 147 N HN 0.361 nan 8.380 nan 0.000 0.515 148 V N -1.955 117.974 119.914 0.026 0.000 3.155 148 V HA 0.544 4.663 4.120 -0.002 0.000 0.313 148 V C 0.265 176.338 176.094 -0.036 0.000 1.162 148 V CA -1.130 61.167 62.300 -0.005 0.000 1.048 148 V CB 1.649 33.426 31.823 -0.076 0.000 1.092 148 V HN -0.144 nan 8.190 nan 0.000 0.447 149 L N 2.525 123.777 121.223 0.047 0.000 2.597 149 L HA 0.248 4.587 4.340 -0.002 0.000 0.271 149 L C -2.187 174.647 176.870 -0.061 0.000 1.157 149 L CA -0.990 53.915 54.840 0.109 0.000 0.928 149 L CB 0.177 42.487 42.059 0.419 0.000 1.216 149 L HN 0.498 nan 8.230 nan 0.000 0.481 150 P HA 0.001 nan 4.420 nan 0.000 0.267 150 P C -0.546 176.649 177.300 -0.175 0.000 1.205 150 P CA -0.399 62.393 63.100 -0.514 0.000 0.765 150 P CB 0.511 31.601 31.700 -1.016 0.000 0.828 151 Q N 3.056 122.862 119.800 0.011 0.000 2.255 151 Q HA 0.328 4.667 4.340 -0.002 0.000 0.280 151 Q C 1.170 177.169 176.000 -0.001 0.000 1.068 151 Q CA 1.539 57.335 55.803 -0.011 0.000 0.911 151 Q CB -0.820 28.042 28.738 0.206 0.000 1.157 151 Q HN 0.780 nan 8.270 nan 0.000 0.380 152 G N 3.232 111.972 108.800 -0.100 0.000 2.149 152 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.235 152 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.235 152 G C -0.780 174.220 174.900 0.168 0.000 1.018 152 G CA 0.115 45.230 45.100 0.025 0.000 0.728 152 G HN 0.612 nan 8.290 nan 0.000 0.508 153 W N 0.509 121.725 121.300 -0.142 0.000 2.639 153 W HA 0.683 5.341 4.660 -0.002 0.000 0.347 153 W C 1.052 177.493 176.519 -0.131 0.000 1.067 153 W CA -1.174 56.077 57.345 -0.157 0.000 1.218 153 W CB 1.058 30.317 29.460 -0.336 0.000 1.393 153 W HN -0.011 nan 8.180 nan 0.000 0.557 154 K N 1.764 121.689 120.400 -0.793 0.000 2.020 154 K HA -0.144 4.175 4.320 -0.002 0.000 0.212 154 K C 1.687 177.659 176.600 -1.046 0.000 1.050 154 K CA 2.187 58.033 56.287 -0.736 0.000 0.929 154 K CB -0.796 31.417 32.500 -0.479 0.000 0.714 154 K HN 0.770 nan 8.250 nan 0.000 0.443 155 G N -0.216 107.333 108.800 -2.086 0.000 2.650 155 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.214 155 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.214 155 G C 1.341 175.683 174.900 -0.931 0.000 1.136 155 G CA 0.476 44.354 45.100 -2.037 0.000 0.789 155 G HN 0.291 nan 8.290 nan 0.000 0.536 156 S N 1.624 117.077 115.700 -0.411 0.000 2.387 156 S HA -0.108 4.361 4.470 -0.002 0.000 0.230 156 S C -0.026 174.774 174.600 0.333 0.000 1.035 156 S CA 1.652 59.953 58.200 0.169 0.000 1.014 156 S CB -0.615 62.633 63.200 0.081 0.000 0.836 156 S HN 0.380 nan 8.310 nan 0.000 0.466 157 P HA 0.137 nan 4.420 nan 0.000 0.216 157 P C 1.551 178.845 177.300 -0.010 0.000 1.156 157 P CA 1.176 64.348 63.100 0.121 0.000 0.855 157 P CB -0.134 31.563 31.700 -0.006 0.000 0.786 158 A N -0.263 122.453 122.820 -0.172 0.000 1.883 158 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 158 A C 2.247 179.750 177.584 -0.135 0.000 1.186 158 A CA 1.574 53.505 52.037 -0.177 0.000 0.624 158 A CB -1.773 17.060 19.000 -0.278 0.000 0.822 158 A HN 0.083 nan 8.150 nan 0.000 0.444 159 I N -2.025 118.431 120.570 -0.190 0.000 2.286 159 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 159 I C 2.338 178.440 176.117 -0.026 0.000 1.115 159 I CA 1.525 62.772 61.300 -0.089 0.000 1.392 159 I CB -0.257 37.710 38.000 -0.054 0.000 1.065 159 I HN 0.480 nan 8.210 nan 0.000 0.418 160 F N 1.410 121.308 119.950 -0.086 0.000 2.259 160 F HA -0.198 4.328 4.527 -0.001 0.000 0.298 160 F C 2.521 178.236 175.800 -0.142 0.000 1.088 160 F CA 1.419 59.338 58.000 -0.135 0.000 1.358 160 F CB -0.070 38.751 39.000 -0.298 0.000 1.040 160 F HN 0.010 nan 8.300 nan 0.000 0.505 161 Q N -0.440 119.401 119.800 0.067 0.000 2.079 161 Q HA -0.151 4.188 4.340 -0.002 0.000 0.200 161 Q C 2.396 178.334 176.000 -0.105 0.000 0.974 161 Q CA 1.815 57.622 55.803 0.007 0.000 0.840 161 Q CB -0.254 28.488 28.738 0.007 0.000 0.898 161 Q HN 0.297 nan 8.270 nan 0.000 0.430 162 S N 0.243 115.885 115.700 -0.097 0.000 2.368 162 S HA -0.142 4.327 4.470 -0.002 0.000 0.225 162 S C 2.098 176.598 174.600 -0.167 0.000 1.030 162 S CA 1.193 59.335 58.200 -0.097 0.000 0.999 162 S CB -0.210 62.958 63.200 -0.055 0.000 0.844 162 S HN 0.276 nan 8.310 nan 0.000 0.459 163 S N 1.509 117.067 115.700 -0.236 0.000 2.359 163 S HA -0.169 4.300 4.470 -0.002 0.000 0.223 163 S C 1.926 176.300 174.600 -0.376 0.000 1.039 163 S CA 1.755 59.771 58.200 -0.306 0.000 1.042 163 S CB -0.403 62.574 63.200 -0.372 0.000 0.915 163 S HN 0.453 nan 8.310 nan 0.000 0.439 164 M N 1.785 121.094 119.600 -0.485 0.000 2.202 164 M HA -0.084 4.395 4.480 -0.002 0.000 0.262 164 M C 1.839 178.004 176.300 -0.226 0.000 1.063 164 M CA 1.621 56.686 55.300 -0.392 0.000 1.097 164 M CB -1.190 31.195 32.600 -0.358 0.000 1.382 164 M HN 0.175 nan 8.290 nan 0.000 0.413 165 T N 0.214 114.661 114.554 -0.178 0.000 2.821 165 T HA -0.090 4.259 4.350 -0.002 0.000 0.267 165 T C 1.770 176.386 174.700 -0.141 0.000 1.046 165 T CA 1.441 63.469 62.100 -0.119 0.000 1.139 165 T CB -0.129 68.690 68.868 -0.081 0.000 0.871 165 T HN 0.463 nan 8.240 nan 0.000 0.454 166 K N 0.488 120.775 120.400 -0.189 0.000 2.148 166 K HA 0.028 4.347 4.320 -0.002 0.000 0.204 166 K C 2.052 178.465 176.600 -0.312 0.000 1.050 166 K CA 0.722 56.877 56.287 -0.219 0.000 0.942 166 K CB -0.099 32.261 32.500 -0.235 0.000 0.724 166 K HN 0.256 nan 8.250 nan 0.000 0.446 167 I N 1.291 121.633 120.570 -0.379 0.000 2.163 167 I HA -0.233 3.936 4.170 -0.002 0.000 0.240 167 I C 2.214 178.222 176.117 -0.182 0.000 1.081 167 I CA 1.519 62.545 61.300 -0.457 0.000 1.353 167 I CB -1.150 36.615 38.000 -0.391 0.000 1.054 167 I HN 0.142 nan 8.210 nan 0.000 0.407 168 L N 0.354 121.490 121.223 -0.146 0.000 2.141 168 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 168 L C 2.479 179.336 176.870 -0.021 0.000 1.094 168 L CA 0.891 55.680 54.840 -0.086 0.000 0.763 168 L CB -0.648 41.371 42.059 -0.066 0.000 0.908 168 L HN 0.230 nan 8.230 nan 0.000 0.437 169 E N 1.189 121.356 120.200 -0.056 0.000 2.119 169 E HA -0.258 4.091 4.350 -0.002 0.000 0.221 169 E C -0.496 176.104 176.600 0.000 0.000 1.062 169 E CA 2.736 59.115 56.400 -0.035 0.000 0.894 169 E CB -1.266 28.396 29.700 -0.063 0.000 0.785 169 E HN 0.319 nan 8.360 nan 0.000 0.472 170 P HA -0.129 nan 4.420 nan 0.000 0.216 170 P C 1.663 178.988 177.300 0.041 0.000 1.153 170 P CA 1.322 64.459 63.100 0.062 0.000 0.844 170 P CB -0.352 31.441 31.700 0.155 0.000 0.787 171 F N 1.914 121.768 119.950 -0.160 0.000 2.161 171 F HA -0.141 4.385 4.527 -0.002 0.000 0.300 171 F C 2.090 177.809 175.800 -0.135 0.000 1.089 171 F CA 1.761 59.623 58.000 -0.231 0.000 1.282 171 F CB -0.387 38.346 39.000 -0.447 0.000 1.010 171 F HN -0.213 nan 8.300 nan 0.000 0.485 172 K N -0.044 120.384 120.400 0.046 0.000 2.288 172 K HA -0.149 4.170 4.320 -0.002 0.000 0.201 172 K C 2.000 178.548 176.600 -0.086 0.000 1.048 172 K CA 0.893 57.169 56.287 -0.017 0.000 0.956 172 K CB -0.106 32.411 32.500 0.030 0.000 0.746 172 K HN 0.240 nan 8.250 nan 0.000 0.461 173 K N 0.667 121.020 120.400 -0.078 0.000 2.296 173 K HA -0.075 4.244 4.320 -0.002 0.000 0.200 173 K C 1.419 177.954 176.600 -0.108 0.000 1.048 173 K CA 0.847 57.091 56.287 -0.071 0.000 0.966 173 K CB 0.408 32.885 32.500 -0.038 0.000 0.754 173 K HN -0.000 nan 8.250 nan 0.000 0.466 174 Q N 0.008 119.698 119.800 -0.183 0.000 2.384 174 Q HA 0.101 4.440 4.340 -0.002 0.000 0.207 174 Q C -0.267 175.562 176.000 -0.285 0.000 0.904 174 Q CA 0.372 56.047 55.803 -0.214 0.000 0.933 174 Q CB 0.816 29.416 28.738 -0.230 0.000 1.077 174 Q HN 0.232 nan 8.270 nan 0.000 0.522 175 N N 1.432 119.929 118.700 -0.337 0.000 2.791 175 N HA 0.142 4.881 4.740 -0.002 0.000 0.265 175 N C -2.179 173.236 175.510 -0.159 0.000 1.580 175 N CA -0.872 52.000 53.050 -0.297 0.000 0.809 175 N CB 1.527 39.721 38.487 -0.487 0.000 1.178 175 N HN 0.026 nan 8.380 nan 0.000 0.499 176 P HA 0.043 nan 4.420 nan 0.000 0.237 176 P C -0.259 177.018 177.300 -0.038 0.000 1.178 176 P CA 0.816 63.879 63.100 -0.061 0.000 0.766 176 P CB 0.485 32.154 31.700 -0.051 0.000 0.876 177 D N -0.051 120.324 120.400 -0.043 0.000 2.525 177 D HA 0.290 4.929 4.640 -0.002 0.000 0.229 177 D C 0.197 176.495 176.300 -0.004 0.000 1.202 177 D CA 0.118 54.107 54.000 -0.018 0.000 0.828 177 D CB 0.015 40.804 40.800 -0.018 0.000 1.008 177 D HN 0.256 nan 8.370 nan 0.000 0.493 178 I N 1.018 121.585 120.570 -0.004 0.000 2.512 178 I HA 0.209 4.378 4.170 -0.002 0.000 0.287 178 I C -0.355 175.786 176.117 0.040 0.000 1.069 178 I CA -1.367 59.945 61.300 0.021 0.000 1.056 178 I CB 2.246 40.259 38.000 0.022 0.000 1.229 178 I HN -0.259 nan 8.210 nan 0.000 0.429 179 V N 5.096 125.046 119.914 0.060 0.000 2.465 179 V HA 0.559 4.678 4.120 -0.002 0.000 0.279 179 V C -0.227 175.945 176.094 0.130 0.000 1.045 179 V CA -0.361 61.995 62.300 0.093 0.000 0.938 179 V CB 1.391 33.316 31.823 0.170 0.000 0.986 179 V HN 0.437 nan 8.190 nan 0.000 0.467 180 I N 5.089 125.719 120.570 0.100 0.000 2.411 180 I HA 0.356 4.525 4.170 -0.002 0.000 0.284 180 I C -0.919 175.286 176.117 0.146 0.000 1.012 180 I CA -0.561 60.819 61.300 0.133 0.000 1.119 180 I CB 1.088 39.133 38.000 0.075 0.000 1.261 180 I HN 0.689 nan 8.210 nan 0.000 0.448 181 Y N 4.912 125.344 120.300 0.220 0.000 2.595 181 Y HA 0.189 4.738 4.550 -0.001 0.000 0.347 181 Y C 1.038 177.096 175.900 0.264 0.000 1.025 181 Y CA -0.004 58.224 58.100 0.214 0.000 1.295 181 Y CB 0.722 39.278 38.460 0.160 0.000 1.147 181 Y HN 0.514 nan 8.280 nan 0.000 0.515 182 Q N 4.541 124.494 119.800 0.255 0.000 2.323 182 Q HA 0.121 4.460 4.340 -0.002 0.000 0.257 182 Q C -1.830 174.352 176.000 0.303 0.000 1.022 182 Q CA -0.430 55.510 55.803 0.229 0.000 0.919 182 Q CB 0.445 29.247 28.738 0.107 0.000 1.220 182 Q HN 0.717 nan 8.270 nan 0.000 0.427 183 Y N 6.619 127.021 120.300 0.170 0.000 2.373 183 Y HA 0.219 4.767 4.550 -0.002 0.000 0.327 183 Y C 0.139 176.080 175.900 0.068 0.000 1.036 183 Y CA -0.513 57.653 58.100 0.110 0.000 1.265 183 Y CB 0.658 39.173 38.460 0.092 0.000 1.108 183 Y HN 1.028 nan 8.280 nan 0.000 0.471 184 M N 2.083 121.447 119.600 -0.392 0.000 7.319 184 M HA -0.337 4.142 4.480 -0.002 0.000 0.289 184 M C 0.059 176.290 176.300 -0.116 0.000 0.480 184 M CA 2.759 57.861 55.300 -0.331 0.000 1.311 184 M CB -0.945 31.366 32.600 -0.482 0.000 0.421 184 M HN 0.723 nan 8.290 nan 0.000 0.500 185 D N -0.314 119.976 120.400 -0.182 0.000 2.593 185 D HA 0.331 4.969 4.640 -0.002 0.000 0.241 185 D C -0.591 175.728 176.300 0.032 0.000 1.257 185 D CA 0.059 53.997 54.000 -0.103 0.000 0.828 185 D CB -0.259 40.316 40.800 -0.374 0.000 1.049 185 D HN 0.509 nan 8.370 nan 0.000 0.490 186 D N 0.718 121.183 120.400 0.108 0.000 2.375 186 D HA 0.406 5.045 4.640 -0.002 0.000 0.247 186 D C -0.916 175.541 176.300 0.262 0.000 1.061 186 D CA -0.555 53.559 54.000 0.191 0.000 0.834 186 D CB 1.594 42.533 40.800 0.231 0.000 1.247 186 D HN 0.041 nan 8.370 nan 0.000 0.489 187 L N 3.863 125.230 121.223 0.239 0.000 2.349 187 L HA 0.366 4.705 4.340 -0.002 0.000 0.278 187 L C -1.056 175.964 176.870 0.249 0.000 0.996 187 L CA -1.306 53.675 54.840 0.236 0.000 0.825 187 L CB 1.622 43.749 42.059 0.114 0.000 1.243 187 L HN 0.425 nan 8.230 nan 0.000 0.412 188 Y N 4.364 124.750 120.300 0.144 0.000 2.335 188 Y HA 0.646 5.195 4.550 -0.002 0.000 0.339 188 Y C -1.003 174.861 175.900 -0.060 0.000 0.987 188 Y CA -0.708 57.350 58.100 -0.071 0.000 1.140 188 Y CB 1.369 39.600 38.460 -0.381 0.000 1.173 188 Y HN 0.248 nan 8.280 nan 0.000 0.486 189 V N 6.036 125.613 119.914 -0.563 0.000 2.540 189 V HA 0.860 4.979 4.120 -0.002 0.000 0.302 189 V C 0.037 175.749 176.094 -0.637 0.000 1.035 189 V CA -0.325 61.731 62.300 -0.408 0.000 0.873 189 V CB 1.428 33.131 31.823 -0.200 0.000 0.992 189 V HN 1.037 nan 8.190 nan 0.000 0.428 190 G N 2.368 110.924 108.800 -0.406 0.000 2.706 190 G HA2 0.810 4.769 3.960 -0.002 0.000 0.297 190 G HA3 0.810 4.769 3.960 -0.002 0.000 0.297 190 G C -0.909 173.976 174.900 -0.026 0.000 1.403 190 G CA -0.013 44.919 45.100 -0.280 0.000 0.954 190 G HN 1.118 nan 8.290 nan 0.000 0.500 191 S N -0.578 115.141 115.700 0.033 0.000 2.636 191 S HA 0.489 4.958 4.470 -0.002 0.000 0.268 191 S C -1.212 173.404 174.600 0.027 0.000 1.159 191 S CA -0.753 57.484 58.200 0.062 0.000 0.815 191 S CB 2.014 65.293 63.200 0.132 0.000 1.130 191 S HN 0.313 nan 8.310 nan 0.000 0.471 192 D N 0.932 121.350 120.400 0.030 0.000 2.395 192 D HA 0.328 4.967 4.640 -0.002 0.000 0.226 192 D C 0.196 176.511 176.300 0.025 0.000 1.146 192 D CA 0.049 54.057 54.000 0.013 0.000 0.830 192 D CB -0.051 40.756 40.800 0.012 0.000 0.958 192 D HN 0.394 nan 8.370 nan 0.000 0.501 193 L N 0.784 122.044 121.223 0.062 0.000 2.456 193 L HA 0.143 4.482 4.340 -0.002 0.000 0.257 193 L C 1.043 177.946 176.870 0.055 0.000 1.162 193 L CA -0.650 54.235 54.840 0.075 0.000 0.808 193 L CB 0.747 42.882 42.059 0.126 0.000 1.136 193 L HN -0.209 nan 8.230 nan 0.000 0.466 194 E N 1.233 121.465 120.200 0.053 0.000 2.360 194 E HA 0.067 4.415 4.350 -0.002 0.000 0.269 194 E C 1.223 177.860 176.600 0.062 0.000 1.022 194 E CA -0.000 56.423 56.400 0.039 0.000 0.887 194 E CB 1.052 30.773 29.700 0.035 0.000 0.990 194 E HN 0.435 nan 8.360 nan 0.000 0.426 195 I N 1.678 122.266 120.570 0.029 0.000 2.231 195 I HA -0.377 3.792 4.170 -0.002 0.000 0.251 195 I C 2.003 178.179 176.117 0.098 0.000 1.076 195 I CA 1.921 63.248 61.300 0.044 0.000 1.347 195 I CB -0.459 37.557 38.000 0.027 0.000 1.038 195 I HN 0.598 nan 8.210 nan 0.000 0.429 196 G N -0.063 108.782 108.800 0.075 0.000 2.404 196 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.213 196 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.213 196 G C 1.504 176.452 174.900 0.079 0.000 1.189 196 G CA 0.252 45.394 45.100 0.070 0.000 0.796 196 G HN 0.435 nan 8.290 nan 0.000 0.532 197 Q N -0.646 119.200 119.800 0.076 0.000 2.291 197 Q HA -0.077 4.262 4.340 -0.002 0.000 0.205 197 Q C 2.094 178.143 176.000 0.081 0.000 0.970 197 Q CA 1.177 57.019 55.803 0.065 0.000 0.876 197 Q CB -0.139 28.630 28.738 0.051 0.000 0.935 197 Q HN 0.740 nan 8.270 nan 0.000 0.455 198 H N 0.897 119.977 119.070 0.016 0.000 2.268 198 H HA 0.001 4.556 4.556 -0.002 0.000 0.304 198 H C 1.798 177.139 175.328 0.022 0.000 1.064 198 H CA 1.355 57.411 56.048 0.013 0.000 1.316 198 H CB 0.313 30.077 29.762 0.003 0.000 1.386 198 H HN -0.081 nan 8.280 nan 0.000 0.496 199 R N -0.064 120.525 120.500 0.149 0.000 2.200 199 R HA -0.065 4.274 4.340 -0.002 0.000 0.234 199 R C 2.032 178.347 176.300 0.024 0.000 1.127 199 R CA 1.365 57.512 56.100 0.078 0.000 0.989 199 R CB -1.225 29.140 30.300 0.110 0.000 0.869 199 R HN 0.447 nan 8.270 nan 0.000 0.459 200 T N 0.176 114.747 114.554 0.029 0.000 3.055 200 T HA 0.001 4.350 4.350 -0.002 0.000 0.265 200 T C 1.638 176.348 174.700 0.017 0.000 1.111 200 T CA 0.842 62.958 62.100 0.027 0.000 1.118 200 T CB 0.095 68.983 68.868 0.033 0.000 0.909 200 T HN 0.013 nan 8.240 nan 0.000 0.501 201 K N 0.817 121.204 120.400 -0.022 0.000 2.242 201 K HA 0.270 4.589 4.320 -0.002 0.000 0.200 201 K C 1.872 178.471 176.600 -0.002 0.000 1.050 201 K CA 0.225 56.510 56.287 -0.004 0.000 0.981 201 K CB -0.186 32.281 32.500 -0.055 0.000 0.795 201 K HN 0.138 nan 8.250 nan 0.000 0.477 202 I N 1.074 121.578 120.570 -0.110 0.000 2.252 202 I HA -0.166 4.003 4.170 -0.002 0.000 0.245 202 I C 1.997 178.090 176.117 -0.040 0.000 1.102 202 I CA 1.277 62.512 61.300 -0.109 0.000 1.385 202 I CB -0.858 37.069 38.000 -0.120 0.000 1.064 202 I HN 0.245 nan 8.210 nan 0.000 0.414 203 E N 1.450 121.647 120.200 -0.004 0.000 2.110 203 E HA -0.258 4.091 4.350 -0.002 0.000 0.193 203 E C 2.094 178.720 176.600 0.043 0.000 0.988 203 E CA 1.458 57.871 56.400 0.022 0.000 0.804 203 E CB -0.211 29.509 29.700 0.034 0.000 0.745 203 E HN 0.446 nan 8.360 nan 0.000 0.458 204 E N -0.757 119.484 120.200 0.068 0.000 2.160 204 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 204 E C 1.915 178.601 176.600 0.143 0.000 0.991 204 E CA 1.104 57.585 56.400 0.135 0.000 0.810 204 E CB -0.129 29.680 29.700 0.182 0.000 0.742 204 E HN 0.301 nan 8.360 nan 0.000 0.466 205 L N 0.799 122.023 121.223 0.002 0.000 2.068 205 L HA -0.044 4.295 4.340 -0.002 0.000 0.204 205 L C 2.182 178.980 176.870 -0.121 0.000 1.076 205 L CA 1.472 56.128 54.840 -0.306 0.000 0.753 205 L CB -0.225 41.520 42.059 -0.524 0.000 0.910 205 L HN -0.055 nan 8.230 nan 0.000 0.439 206 R N -0.711 119.757 120.500 -0.054 0.000 2.117 206 R HA -0.200 4.139 4.340 -0.002 0.000 0.243 206 R C 2.214 178.552 176.300 0.064 0.000 1.143 206 R CA 1.875 57.974 56.100 -0.001 0.000 0.968 206 R CB -0.455 29.846 30.300 0.001 0.000 0.863 206 R HN 0.557 nan 8.270 nan 0.000 0.444 207 Q N -0.894 118.955 119.800 0.081 0.000 2.311 207 Q HA -0.120 4.218 4.340 -0.002 0.000 0.203 207 Q C 1.910 177.990 176.000 0.134 0.000 0.954 207 Q CA 0.717 56.580 55.803 0.099 0.000 0.885 207 Q CB 0.069 28.861 28.738 0.090 0.000 0.963 207 Q HN 0.460 nan 8.270 nan 0.000 0.471 208 H N 0.267 119.373 119.070 0.061 0.000 2.482 208 H HA 0.052 4.607 4.556 -0.002 0.000 0.286 208 H C 1.662 177.116 175.328 0.211 0.000 1.017 208 H CA 0.715 56.841 56.048 0.130 0.000 1.322 208 H CB 0.328 30.167 29.762 0.129 0.000 1.426 208 H HN 0.220 nan 8.280 nan 0.000 0.546 209 L N 0.012 121.407 121.223 0.286 0.000 2.131 209 L HA -0.105 4.234 4.340 -0.002 0.000 0.206 209 L C 2.562 179.559 176.870 0.213 0.000 1.087 209 L CA 0.282 55.278 54.840 0.260 0.000 0.767 209 L CB -0.258 41.880 42.059 0.131 0.000 0.917 209 L HN 0.166 nan 8.230 nan 0.000 0.441 210 L N 0.201 121.516 121.223 0.153 0.000 2.191 210 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 210 L C 2.662 179.559 176.870 0.045 0.000 1.103 210 L CA 1.539 56.457 54.840 0.129 0.000 0.769 210 L CB -0.597 41.538 42.059 0.127 0.000 0.908 210 L HN 0.121 nan 8.230 nan 0.000 0.438 211 R N -1.693 118.792 120.500 -0.024 0.000 2.120 211 R HA -0.197 4.142 4.340 -0.002 0.000 0.234 211 R C 1.298 177.369 176.300 -0.382 0.000 1.123 211 R CA 1.715 57.673 56.100 -0.238 0.000 0.975 211 R CB -0.270 29.805 30.300 -0.375 0.000 0.866 211 R HN 0.482 nan 8.270 nan 0.000 0.446 212 W N -0.827 120.428 121.300 -0.075 0.000 3.316 212 W HA 0.318 4.977 4.660 -0.002 0.000 0.327 212 W C 1.000 177.515 176.519 -0.006 0.000 1.232 212 W CA 0.483 57.797 57.345 -0.051 0.000 1.805 212 W CB 0.780 30.203 29.460 -0.061 0.000 1.090 212 W HN 0.313 nan 8.180 nan 0.000 0.654 213 G N 0.171 109.069 108.800 0.163 0.000 2.157 213 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.239 213 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.239 213 G C -0.281 174.734 174.900 0.191 0.000 0.982 213 G CA -0.538 44.651 45.100 0.149 0.000 0.650 213 G HN 0.005 nan 8.290 nan 0.000 0.527 214 L N 0.752 122.101 121.223 0.210 0.000 2.257 214 L HA 0.506 4.845 4.340 -0.002 0.000 0.290 214 L C 0.170 177.179 176.870 0.232 0.000 1.044 214 L CA -1.150 53.816 54.840 0.210 0.000 0.810 214 L CB 0.371 42.532 42.059 0.171 0.000 1.193 214 L HN 0.215 nan 8.230 nan 0.000 0.425 215 Y N 3.051 123.409 120.300 0.096 0.000 2.308 215 Y HA 0.387 4.936 4.550 -0.002 0.000 0.329 215 Y C 0.476 176.416 175.900 0.066 0.000 1.111 215 Y CA -1.134 57.010 58.100 0.072 0.000 1.179 215 Y CB 1.367 39.865 38.460 0.064 0.000 1.201 215 Y HN 0.620 nan 8.280 nan 0.000 0.483 216 T N 5.650 119.808 114.554 -0.660 0.000 3.154 216 T HA 0.452 4.801 4.350 -0.002 0.000 0.381 216 T C -2.725 171.481 174.700 -0.823 0.000 1.368 216 T CA -2.196 59.585 62.100 -0.532 0.000 1.155 216 T CB 0.527 69.261 68.868 -0.223 0.000 1.120 216 T HN 0.371 nan 8.240 nan 0.000 0.570 217 P HA 0.021 nan 4.420 nan 0.000 0.268 217 P C 0.464 177.642 177.300 -0.204 0.000 1.189 217 P CA -0.012 62.808 63.100 -0.465 0.000 0.771 217 P CB 0.475 32.080 31.700 -0.158 0.000 0.822 218 D N 1.013 121.377 120.400 -0.059 0.000 2.358 218 D HA -0.058 4.581 4.640 -0.002 0.000 0.241 218 D C 0.395 176.681 176.300 -0.024 0.000 1.094 218 D CA 0.884 54.873 54.000 -0.019 0.000 0.907 218 D CB -0.110 40.709 40.800 0.031 0.000 0.893 218 D HN 0.350 nan 8.370 nan 0.000 0.528 219 Q N 0.591 120.365 119.800 -0.042 0.000 2.399 219 Q HA 0.096 4.435 4.340 -0.002 0.000 0.307 219 Q C -0.398 175.552 176.000 -0.083 0.000 0.933 219 Q CA -0.216 55.554 55.803 -0.054 0.000 0.995 219 Q CB 0.200 28.915 28.738 -0.040 0.000 1.191 219 Q HN 0.101 nan 8.270 nan 0.000 0.426 220 K N -1.569 118.792 120.400 -0.065 0.000 2.118 220 K HA 0.329 4.648 4.320 -0.002 0.000 0.254 220 K C -0.487 176.098 176.600 -0.025 0.000 0.961 220 K CA -0.619 55.648 56.287 -0.033 0.000 0.876 220 K CB 0.648 33.151 32.500 0.004 0.000 1.077 220 K HN 0.045 nan 8.250 nan 0.000 0.440 221 H N 2.679 121.834 119.070 0.142 0.000 3.330 221 H HA -0.004 4.551 4.556 -0.002 0.000 0.260 221 H C -0.416 175.069 175.328 0.261 0.000 1.439 221 H CA 0.248 56.441 56.048 0.242 0.000 1.540 221 H CB -0.121 29.910 29.762 0.447 0.000 1.698 221 H HN 0.569 nan 8.280 nan 0.000 0.516 222 Q N 1.898 121.841 119.800 0.237 0.000 2.340 222 Q HA 0.254 4.593 4.340 -0.002 0.000 0.259 222 Q C -0.264 175.850 176.000 0.191 0.000 0.964 222 Q CA -1.086 54.838 55.803 0.203 0.000 0.900 222 Q CB 1.359 30.164 28.738 0.113 0.000 1.228 222 Q HN 0.313 nan 8.270 nan 0.000 0.449 223 K N 1.784 122.331 120.400 0.246 0.000 3.311 223 K HA -0.231 4.088 4.320 -0.002 0.000 0.270 223 K C -0.889 175.724 176.600 0.021 0.000 0.927 223 K CA 1.038 57.420 56.287 0.158 0.000 0.706 223 K CB -1.058 31.498 32.500 0.093 0.000 1.418 223 K HN 0.734 nan 8.250 nan 0.000 0.459 224 E N 0.132 120.265 120.200 -0.112 0.000 3.170 224 E HA 0.141 4.490 4.350 -0.002 0.000 0.212 224 E C -2.607 173.529 176.600 -0.773 0.000 1.143 224 E CA -1.906 54.318 56.400 -0.294 0.000 1.139 224 E CB 0.921 30.594 29.700 -0.046 0.000 1.346 224 E HN 0.130 nan 8.360 nan 0.000 0.432 225 P HA 0.115 nan 4.420 nan 0.000 0.281 225 P C -2.330 174.816 177.300 -0.256 0.000 1.252 225 P CA -1.070 61.685 63.100 -0.576 0.000 0.778 225 P CB 0.308 31.884 31.700 -0.208 0.000 0.895 226 P HA 0.301 nan 4.420 nan 0.000 0.281 226 P C -1.074 176.023 177.300 -0.338 0.000 1.249 226 P CA -0.346 62.535 63.100 -0.366 0.000 0.810 226 P CB 0.721 32.113 31.700 -0.513 0.000 1.008 227 F N 0.687 120.595 119.950 -0.069 0.000 2.394 227 F HA 0.289 4.815 4.527 -0.001 0.000 0.340 227 F C 0.998 176.722 175.800 -0.126 0.000 1.105 227 F CA -0.737 57.144 58.000 -0.199 0.000 1.124 227 F CB 0.697 39.553 39.000 -0.240 0.000 1.145 227 F HN -0.001 nan 8.300 nan 0.000 0.505 228 L N 3.522 124.736 121.223 -0.014 0.000 2.375 228 L HA 0.127 4.465 4.340 -0.002 0.000 0.276 228 L C -1.060 175.932 176.870 0.203 0.000 1.162 228 L CA -0.080 54.856 54.840 0.161 0.000 0.991 228 L CB -0.157 42.061 42.059 0.265 0.000 1.315 228 L HN 0.647 nan 8.230 nan 0.000 0.431 229 W N 5.966 127.291 121.300 0.041 0.000 2.532 229 W HA 0.399 5.058 4.660 -0.002 0.000 0.321 229 W C 0.377 176.940 176.519 0.073 0.000 1.037 229 W CA -0.804 56.560 57.345 0.031 0.000 1.220 229 W CB 1.197 30.645 29.460 -0.020 0.000 1.361 229 W HN 0.292 nan 8.180 nan 0.000 0.468 230 M N 5.216 124.441 119.600 -0.626 0.000 2.703 230 M HA -0.230 4.249 4.480 -0.002 0.000 0.186 230 M C 1.048 177.087 176.300 -0.434 0.000 0.582 230 M CA 1.926 56.798 55.300 -0.714 0.000 0.578 230 M CB -2.360 29.445 32.600 -1.324 0.000 2.115 230 M HN 1.400 nan 8.290 nan 0.000 0.611 231 G N -1.192 107.441 108.800 -0.280 0.000 2.132 231 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.228 231 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.228 231 G C -0.371 174.316 174.900 -0.355 0.000 1.000 231 G CA 0.419 45.316 45.100 -0.338 0.000 0.693 231 G HN 0.598 nan 8.290 nan 0.000 0.515 232 Y N -0.726 119.638 120.300 0.106 0.000 2.698 232 Y HA 0.713 5.261 4.550 -0.002 0.000 0.332 232 Y C 0.311 176.334 175.900 0.205 0.000 1.119 232 Y CA -1.274 56.943 58.100 0.194 0.000 1.109 232 Y CB 1.234 39.779 38.460 0.141 0.000 1.308 232 Y HN 0.069 nan 8.280 nan 0.000 0.499 233 E N 1.659 122.108 120.200 0.415 0.000 2.185 233 E HA 0.420 4.769 4.350 -0.002 0.000 0.261 233 E C -1.593 175.104 176.600 0.162 0.000 0.879 233 E CA -0.496 56.026 56.400 0.203 0.000 0.756 233 E CB 1.769 31.534 29.700 0.108 0.000 1.152 233 E HN 0.394 nan 8.360 nan 0.000 0.416 234 L N 4.274 125.596 121.223 0.164 0.000 2.261 234 L HA 0.340 4.679 4.340 -0.002 0.000 0.289 234 L C -0.213 176.743 176.870 0.143 0.000 1.059 234 L CA -0.370 54.648 54.840 0.296 0.000 0.816 234 L CB -0.055 42.232 42.059 0.379 0.000 1.191 234 L HN 0.481 nan 8.230 nan 0.000 0.431 235 H N 3.087 122.380 119.070 0.372 0.000 2.525 235 H HA 0.267 4.822 4.556 -0.002 0.000 0.340 235 H C -1.591 173.930 175.328 0.322 0.000 1.168 235 H CA -1.560 54.635 56.048 0.245 0.000 1.247 235 H CB 0.765 30.605 29.762 0.129 0.000 1.568 235 H HN 0.272 nan 8.280 nan 0.000 0.536 236 P HA -0.276 nan 4.420 nan 0.000 0.221 236 P C 0.305 177.837 177.300 0.387 0.000 1.160 236 P CA 1.951 65.241 63.100 0.317 0.000 0.933 236 P CB 0.272 32.089 31.700 0.196 0.000 0.793 237 D N -2.752 117.789 120.400 0.236 0.000 2.500 237 D HA 0.079 4.717 4.640 -0.002 0.000 0.218 237 D C 0.602 176.804 176.300 -0.164 0.000 1.140 237 D CA 0.325 54.391 54.000 0.111 0.000 0.830 237 D CB 0.515 41.368 40.800 0.088 0.000 1.055 237 D HN 0.403 nan 8.370 nan 0.000 0.512 238 K N 0.522 120.873 120.400 -0.082 0.000 2.435 238 K HA 0.539 4.858 4.320 -0.002 0.000 0.251 238 K C -0.833 175.849 176.600 0.137 0.000 0.954 238 K CA -1.079 55.156 56.287 -0.088 0.000 0.820 238 K CB 2.357 34.863 32.500 0.010 0.000 1.292 238 K HN -0.061 nan 8.250 nan 0.000 0.436 239 W N 0.450 121.758 121.300 0.014 0.000 2.915 239 W HA 0.490 5.150 4.660 -0.001 0.000 0.337 239 W C -1.512 175.119 176.519 0.187 0.000 1.102 239 W CA -0.930 56.511 57.345 0.160 0.000 1.224 239 W CB 1.429 30.961 29.460 0.120 0.000 1.416 239 W HN 0.740 nan 8.180 nan 0.000 0.503 240 T N 0.069 114.958 114.554 0.558 0.000 2.893 240 T HA 0.443 4.792 4.350 -0.002 0.000 0.291 240 T C -0.820 174.208 174.700 0.546 0.000 1.028 240 T CA -0.687 61.626 62.100 0.355 0.000 0.995 240 T CB 2.112 71.135 68.868 0.258 0.000 1.051 240 T HN 0.611 nan 8.240 nan 0.000 0.470 241 V N 2.763 122.943 119.914 0.443 0.000 2.686 241 V HA 0.261 4.380 4.120 -0.002 0.000 0.295 241 V C 0.387 176.662 176.094 0.302 0.000 1.055 241 V CA -0.283 62.293 62.300 0.461 0.000 1.050 241 V CB 0.671 32.664 31.823 0.283 0.000 0.984 241 V HN 0.999 nan 8.190 nan 0.000 0.482 242 Q N 6.323 126.277 119.800 0.256 0.000 2.330 242 Q HA 0.177 4.516 4.340 -0.002 0.000 0.279 242 Q C -2.147 173.972 176.000 0.198 0.000 1.024 242 Q CA -1.222 54.695 55.803 0.190 0.000 0.900 242 Q CB 0.014 28.819 28.738 0.112 0.000 1.221 242 Q HN 0.627 nan 8.270 nan 0.000 0.396 243 P HA -0.202 nan 4.420 nan 0.000 0.247 243 P C -0.874 176.525 177.300 0.164 0.000 1.103 243 P CA 0.788 63.982 63.100 0.157 0.000 0.797 243 P CB 0.092 31.860 31.700 0.113 0.000 0.710 244 I N 6.059 126.760 120.570 0.218 0.000 2.297 244 I HA 0.083 4.252 4.170 -0.002 0.000 0.291 244 I C -0.021 176.186 176.117 0.151 0.000 1.033 244 I CA -0.757 60.676 61.300 0.221 0.000 1.253 244 I CB 1.106 39.321 38.000 0.357 0.000 1.396 244 I HN -0.039 nan 8.210 nan 0.000 0.476 245 V N 7.995 127.970 119.914 0.102 0.000 2.313 245 V HA 0.240 4.358 4.120 -0.002 0.000 0.252 245 V C 0.519 176.658 176.094 0.076 0.000 1.112 245 V CA -0.908 61.437 62.300 0.075 0.000 0.984 245 V CB -0.419 31.432 31.823 0.048 0.000 1.157 245 V HN 0.599 nan 8.190 nan 0.000 0.493 246 L N 3.737 125.010 121.223 0.083 0.000 2.660 246 L HA 0.343 4.682 4.340 -0.002 0.000 0.272 246 L C -1.659 175.275 176.870 0.107 0.000 1.194 246 L CA -1.104 53.792 54.840 0.092 0.000 0.945 246 L CB -0.660 41.441 42.059 0.070 0.000 1.212 246 L HN 0.374 nan 8.230 nan 0.000 0.490 247 P HA 0.051 nan 4.420 nan 0.000 0.265 247 P C -0.868 176.570 177.300 0.231 0.000 1.222 247 P CA 0.036 63.213 63.100 0.129 0.000 0.767 247 P CB 0.597 32.374 31.700 0.128 0.000 0.801 248 E N 3.382 123.654 120.200 0.121 0.000 2.546 248 E HA 0.340 4.689 4.350 -0.002 0.000 0.227 248 E C -0.508 176.079 176.600 -0.021 0.000 1.009 248 E CA -0.940 55.567 56.400 0.180 0.000 0.813 248 E CB 0.773 30.555 29.700 0.137 0.000 1.269 248 E HN 0.298 nan 8.360 nan 0.000 0.432 249 K N 1.521 121.703 120.400 -0.364 0.000 2.132 249 K HA 0.124 4.443 4.320 -0.002 0.000 0.241 249 K C 0.270 176.619 176.600 -0.418 0.000 1.000 249 K CA -0.482 55.480 56.287 -0.542 0.000 0.911 249 K CB 0.931 32.916 32.500 -0.858 0.000 1.093 249 K HN 0.327 nan 8.250 nan 0.000 0.460 250 D N -0.266 119.951 120.400 -0.305 0.000 2.084 250 D HA -0.076 4.563 4.640 -0.002 0.000 0.199 250 D C 0.179 176.396 176.300 -0.139 0.000 0.981 250 D CA 0.905 54.828 54.000 -0.129 0.000 0.841 250 D CB -0.200 40.546 40.800 -0.090 0.000 0.997 250 D HN 0.135 nan 8.370 nan 0.000 0.454 251 S N -1.243 114.302 115.700 -0.258 0.000 2.651 251 S HA 0.500 4.969 4.470 -0.002 0.000 0.291 251 S C -1.116 173.246 174.600 -0.396 0.000 1.141 251 S CA -0.786 57.328 58.200 -0.145 0.000 1.027 251 S CB 0.875 64.030 63.200 -0.074 0.000 1.043 251 S HN 0.278 nan 8.310 nan 0.000 0.530 252 W N 1.590 122.889 121.300 -0.003 0.000 2.499 252 W HA 0.383 5.042 4.660 -0.002 0.000 0.320 252 W C 0.408 176.926 176.519 -0.002 0.000 1.010 252 W CA -0.724 56.619 57.345 -0.002 0.000 1.267 252 W CB 0.630 30.089 29.460 -0.002 0.000 1.316 252 W HN 0.660 nan 8.180 nan 0.000 0.431 253 T N -1.937 112.693 114.554 0.127 0.000 2.874 253 T HA 0.251 4.600 4.350 -0.002 0.000 0.281 253 T C 0.993 175.761 174.700 0.114 0.000 0.994 253 T CA -0.710 61.443 62.100 0.088 0.000 1.015 253 T CB 1.389 70.274 68.868 0.028 0.000 1.028 253 T HN 0.172 nan 8.240 nan 0.000 0.523 254 V N 1.476 121.437 119.914 0.079 0.000 2.392 254 V HA -0.196 3.923 4.120 -0.002 0.000 0.249 254 V C 2.927 179.065 176.094 0.073 0.000 1.059 254 V CA 2.100 64.443 62.300 0.072 0.000 1.051 254 V CB -1.114 30.738 31.823 0.047 0.000 0.658 254 V HN 0.961 nan 8.190 nan 0.000 0.455 255 N N 0.302 119.036 118.700 0.056 0.000 2.223 255 N HA -0.182 4.556 4.740 -0.002 0.000 0.185 255 N C 1.462 177.013 175.510 0.068 0.000 1.016 255 N CA 1.540 54.618 53.050 0.047 0.000 0.863 255 N CB -0.160 38.340 38.487 0.022 0.000 0.983 255 N HN 0.488 nan 8.380 nan 0.000 0.429 256 D N 0.415 120.873 120.400 0.097 0.000 2.269 256 D HA -0.047 4.592 4.640 -0.002 0.000 0.208 256 D C 1.928 178.392 176.300 0.274 0.000 0.963 256 D CA 0.164 54.256 54.000 0.153 0.000 0.864 256 D CB 0.201 41.072 40.800 0.117 0.000 0.936 256 D HN 0.302 nan 8.370 nan 0.000 0.505 257 I N 0.723 121.425 120.570 0.221 0.000 2.286 257 I HA -0.193 3.976 4.170 -0.002 0.000 0.245 257 I C 2.476 178.657 176.117 0.107 0.000 1.104 257 I CA 0.580 61.975 61.300 0.158 0.000 1.397 257 I CB -1.250 36.809 38.000 0.098 0.000 1.072 257 I HN 0.077 nan 8.210 nan 0.000 0.417 258 C N 0.615 119.967 119.300 0.087 0.000 2.419 258 C HA -0.139 4.320 4.460 -0.002 0.000 0.281 258 C C 2.791 177.821 174.990 0.066 0.000 1.336 258 C CA 0.652 59.708 59.018 0.063 0.000 1.770 258 C CB -0.915 26.854 27.740 0.047 0.000 1.929 258 C HN 0.459 nan 8.230 nan 0.000 0.509 259 K N 0.030 120.480 120.400 0.083 0.000 2.296 259 K HA -0.036 4.283 4.320 -0.002 0.000 0.200 259 K C 1.846 178.507 176.600 0.102 0.000 1.048 259 K CA 0.625 56.958 56.287 0.075 0.000 0.966 259 K CB -0.060 32.479 32.500 0.065 0.000 0.754 259 K HN 0.345 nan 8.250 nan 0.000 0.466 260 L N 0.135 121.442 121.223 0.139 0.000 2.130 260 L HA -0.016 4.323 4.340 -0.002 0.000 0.200 260 L C 1.965 178.887 176.870 0.087 0.000 1.075 260 L CA 1.085 56.008 54.840 0.138 0.000 0.768 260 L CB -0.601 41.554 42.059 0.161 0.000 0.933 260 L HN -0.041 nan 8.230 nan 0.000 0.451 261 V N 0.243 120.198 119.914 0.067 0.000 2.252 261 V HA -0.232 3.886 4.120 -0.002 0.000 0.249 261 V C 2.404 178.541 176.094 0.073 0.000 1.056 261 V CA 2.308 64.640 62.300 0.052 0.000 1.022 261 V CB -1.069 30.777 31.823 0.039 0.000 0.641 261 V HN 0.615 nan 8.190 nan 0.000 0.445 262 G N -0.594 108.251 108.800 0.075 0.000 2.440 262 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 262 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 262 G C 1.605 176.589 174.900 0.140 0.000 1.154 262 G CA 1.041 46.195 45.100 0.089 0.000 0.767 262 G HN 0.577 nan 8.290 nan 0.000 0.552 263 K N -0.114 120.364 120.400 0.131 0.000 2.148 263 K HA 0.140 4.459 4.320 -0.002 0.000 0.204 263 K C 2.446 179.190 176.600 0.241 0.000 1.050 263 K CA 0.408 56.809 56.287 0.190 0.000 0.942 263 K CB -0.188 32.392 32.500 0.134 0.000 0.724 263 K HN 0.289 nan 8.250 nan 0.000 0.446 264 L N 1.175 122.492 121.223 0.156 0.000 2.072 264 L HA -0.162 4.177 4.340 -0.002 0.000 0.205 264 L C 2.013 178.958 176.870 0.126 0.000 1.079 264 L CA 0.879 55.791 54.840 0.120 0.000 0.752 264 L CB -0.457 41.639 42.059 0.060 0.000 0.906 264 L HN 0.197 nan 8.230 nan 0.000 0.436 265 N N -0.230 118.547 118.700 0.127 0.000 2.084 265 N HA -0.264 4.475 4.740 -0.002 0.000 0.190 265 N C 1.540 177.141 175.510 0.151 0.000 1.030 265 N CA 1.434 54.549 53.050 0.109 0.000 0.849 265 N CB -0.454 38.094 38.487 0.102 0.000 1.012 265 N HN 0.518 nan 8.380 nan 0.000 0.423 266 W N 2.025 123.356 121.300 0.051 0.000 2.325 266 W HA -0.188 4.471 4.660 -0.002 0.000 0.299 266 W C 1.733 178.317 176.519 0.107 0.000 1.215 266 W CA 1.867 59.247 57.345 0.060 0.000 1.244 266 W CB -0.170 29.309 29.460 0.032 0.000 1.140 266 W HN 0.048 nan 8.180 nan 0.000 0.523 267 A N 0.772 123.593 122.820 0.002 0.000 1.970 267 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 267 A C 2.005 179.618 177.584 0.048 0.000 1.170 267 A CA 1.804 53.853 52.037 0.020 0.000 0.645 267 A CB -1.230 17.960 19.000 0.317 0.000 0.816 267 A HN 0.371 nan 8.150 nan 0.000 0.447 268 S N 0.679 116.403 115.700 0.040 0.000 2.528 268 S HA -0.269 4.199 4.470 -0.002 0.000 0.244 268 S C 1.827 176.399 174.600 -0.046 0.000 0.982 268 S CA 1.254 59.463 58.200 0.016 0.000 0.953 268 S CB -0.641 62.554 63.200 -0.007 0.000 0.754 268 S HN 0.848 nan 8.310 nan 0.000 0.529 269 Q N 0.543 120.295 119.800 -0.080 0.000 2.230 269 Q HA 0.143 4.482 4.340 -0.002 0.000 0.202 269 Q C 1.934 177.945 176.000 0.019 0.000 0.963 269 Q CA 1.241 57.029 55.803 -0.025 0.000 0.866 269 Q CB -0.226 28.494 28.738 -0.030 0.000 0.931 269 Q HN 0.717 nan 8.270 nan 0.000 0.452 270 I N -1.241 119.284 120.570 -0.075 0.000 4.433 270 I HA 0.159 4.328 4.170 -0.002 0.000 0.322 270 I C -0.446 175.539 176.117 -0.221 0.000 1.284 270 I CA -0.472 60.734 61.300 -0.156 0.000 1.269 270 I CB 0.943 38.771 38.000 -0.287 0.000 1.219 270 I HN -0.029 nan 8.210 nan 0.000 0.436 271 Y N 3.354 123.612 120.300 -0.070 0.000 2.486 271 Y HA 0.252 4.801 4.550 -0.002 0.000 0.348 271 Y C -1.491 174.370 175.900 -0.065 0.000 1.000 271 Y CA -2.434 55.628 58.100 -0.063 0.000 1.253 271 Y CB -0.152 38.280 38.460 -0.046 0.000 1.140 271 Y HN 0.061 nan 8.280 nan 0.000 0.526 272 P HA -0.266 nan 4.420 nan 0.000 0.227 272 P C 0.197 177.510 177.300 0.021 0.000 0.791 272 P CA 2.246 65.373 63.100 0.045 0.000 1.075 272 P CB 0.092 31.821 31.700 0.048 0.000 0.728 273 G N -1.154 107.659 108.800 0.021 0.000 2.478 273 G HA2 0.653 4.612 3.960 -0.002 0.000 0.317 273 G HA3 0.653 4.612 3.960 -0.002 0.000 0.317 273 G C -1.205 173.693 174.900 -0.003 0.000 1.259 273 G CA -0.304 44.799 45.100 0.004 0.000 0.933 273 G HN 0.116 nan 8.290 nan 0.000 0.478 274 I N 1.647 122.213 120.570 -0.006 0.000 2.571 274 I HA 0.310 4.479 4.170 -0.002 0.000 0.289 274 I C -0.506 175.606 176.117 -0.009 0.000 1.115 274 I CA -0.776 60.517 61.300 -0.011 0.000 1.045 274 I CB 2.622 40.625 38.000 0.005 0.000 1.238 274 I HN 0.298 nan 8.210 nan 0.000 0.424 275 K N 4.425 124.814 120.400 -0.017 0.000 2.123 275 K HA 0.641 4.960 4.320 -0.002 0.000 0.259 275 K C -0.046 176.545 176.600 -0.015 0.000 0.960 275 K CA -0.598 55.681 56.287 -0.014 0.000 0.872 275 K CB 2.886 35.370 32.500 -0.027 0.000 1.079 275 K HN 0.337 nan 8.250 nan 0.000 0.440 276 V N 1.077 120.988 119.914 -0.006 0.000 3.294 276 V HA -0.044 4.075 4.120 -0.002 0.000 0.255 276 V C 1.651 177.742 176.094 -0.005 0.000 1.528 276 V CA 0.024 62.321 62.300 -0.006 0.000 1.086 276 V CB 0.393 32.220 31.823 0.007 0.000 0.906 276 V HN 0.728 nan 8.190 nan 0.000 0.433 277 R N 1.575 122.078 120.500 0.004 0.000 2.189 277 R HA -0.274 4.065 4.340 -0.002 0.000 0.252 277 R C 2.087 178.383 176.300 -0.007 0.000 1.134 277 R CA 2.488 58.593 56.100 0.007 0.000 0.954 277 R CB -0.521 29.783 30.300 0.008 0.000 0.890 277 R HN 0.477 nan 8.270 nan 0.000 0.443 278 Q N 0.403 120.189 119.800 -0.022 0.000 1.917 278 Q HA -0.118 4.221 4.340 -0.002 0.000 0.205 278 Q C 2.300 178.275 176.000 -0.041 0.000 0.988 278 Q CA 2.065 57.848 55.803 -0.034 0.000 0.851 278 Q CB -0.798 27.913 28.738 -0.046 0.000 0.916 278 Q HN 0.667 nan 8.270 nan 0.000 0.424 279 L N -0.873 120.315 121.223 -0.058 0.000 2.450 279 L HA 0.002 4.340 4.340 -0.002 0.000 0.224 279 L C 2.228 179.072 176.870 -0.044 0.000 1.149 279 L CA 1.552 56.347 54.840 -0.075 0.000 0.816 279 L CB -0.499 41.490 42.059 -0.116 0.000 0.932 279 L HN 0.033 nan 8.230 nan 0.000 0.449 280 S N 0.268 115.954 115.700 -0.023 0.000 2.406 280 S HA -0.036 4.433 4.470 -0.002 0.000 0.228 280 S C 1.730 176.331 174.600 0.001 0.000 1.020 280 S CA 0.568 58.766 58.200 -0.003 0.000 0.965 280 S CB -0.109 63.095 63.200 0.007 0.000 0.798 280 S HN 0.383 nan 8.310 nan 0.000 0.488 281 K N 1.563 121.961 120.400 -0.005 0.000 2.591 281 K HA 0.198 4.517 4.320 -0.002 0.000 0.197 281 K C 1.284 177.882 176.600 -0.003 0.000 1.026 281 K CA 0.075 56.361 56.287 -0.001 0.000 1.127 281 K CB -0.373 32.126 32.500 -0.003 0.000 0.871 281 K HN 0.466 nan 8.250 nan 0.000 0.507 282 L N -0.166 121.053 121.223 -0.007 0.000 2.145 282 L HA -0.072 4.267 4.340 -0.002 0.000 0.201 282 L C 1.944 178.820 176.870 0.011 0.000 1.075 282 L CA 0.596 55.433 54.840 -0.005 0.000 0.773 282 L CB -0.494 41.554 42.059 -0.018 0.000 0.936 282 L HN 0.111 nan 8.230 nan 0.000 0.451 283 L N -1.528 119.706 121.223 0.017 0.000 2.465 283 L HA 0.030 4.369 4.340 -0.002 0.000 0.224 283 L C 1.491 178.373 176.870 0.021 0.000 1.145 283 L CA 0.573 55.428 54.840 0.025 0.000 0.834 283 L CB -0.750 41.327 42.059 0.030 0.000 0.944 283 L HN 0.022 nan 8.230 nan 0.000 0.451 284 R N 1.631 122.141 120.500 0.017 0.000 2.763 284 R HA 0.306 4.645 4.340 -0.002 0.000 0.348 284 R C 0.195 176.505 176.300 0.016 0.000 0.826 284 R CA 1.050 57.159 56.100 0.016 0.000 1.109 284 R CB -0.784 29.523 30.300 0.012 0.000 0.889 284 R HN 0.697 nan 8.270 nan 0.000 0.402 285 G N 1.621 110.431 108.800 0.017 0.000 2.362 285 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.288 285 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.288 285 G C -0.020 174.891 174.900 0.017 0.000 1.305 285 G CA -0.195 44.915 45.100 0.017 0.000 0.910 285 G HN 0.310 nan 8.290 nan 0.000 0.518 286 T N 0.422 114.986 114.554 0.016 0.000 3.037 286 T HA 0.163 4.512 4.350 -0.002 0.000 0.251 286 T C 0.988 175.698 174.700 0.016 0.000 1.079 286 T CA 0.523 62.633 62.100 0.016 0.000 1.067 286 T CB -0.070 68.806 68.868 0.014 0.000 0.948 286 T HN 0.446 nan 8.240 nan 0.000 0.496 287 K N 2.423 122.833 120.400 0.017 0.000 2.430 287 K HA 0.399 4.718 4.320 -0.002 0.000 0.280 287 K C -0.138 176.474 176.600 0.019 0.000 1.063 287 K CA -0.296 56.002 56.287 0.017 0.000 1.071 287 K CB 0.344 32.856 32.500 0.019 0.000 0.899 287 K HN 0.243 nan 8.250 nan 0.000 0.473 288 A N 3.209 126.040 122.820 0.017 0.000 2.322 288 A HA 0.609 4.927 4.320 -0.002 0.000 0.327 288 A C 0.122 177.717 177.584 0.017 0.000 1.134 288 A CA -0.598 51.450 52.037 0.018 0.000 0.831 288 A CB 0.652 19.661 19.000 0.015 0.000 1.288 288 A HN 0.677 nan 8.150 nan 0.000 0.472 289 L N -0.535 120.698 121.223 0.018 0.000 6.412 289 L HA -0.233 4.106 4.340 -0.002 0.000 0.053 289 L C 0.948 177.829 176.870 0.018 0.000 2.199 289 L CA 2.796 57.645 54.840 0.016 0.000 1.611 289 L CB -1.357 40.707 42.059 0.009 0.000 2.801 289 L HN 1.380 nan 8.230 nan 0.000 1.044 290 T N -0.090 114.471 114.554 0.011 0.000 2.863 290 T HA 0.566 4.915 4.350 -0.002 0.000 0.299 290 T C -0.206 174.501 174.700 0.012 0.000 0.973 290 T CA 0.313 62.417 62.100 0.008 0.000 0.994 290 T CB 0.467 69.334 68.868 -0.003 0.000 0.961 290 T HN 0.585 nan 8.240 nan 0.000 0.552 291 E N 3.319 123.532 120.200 0.022 0.000 2.448 291 E HA 0.325 4.674 4.350 -0.002 0.000 0.288 291 E C -0.820 175.803 176.600 0.039 0.000 0.936 291 E CA -0.692 55.723 56.400 0.024 0.000 0.809 291 E CB 1.492 31.207 29.700 0.024 0.000 1.408 291 E HN 0.490 nan 8.360 nan 0.000 0.393 292 V N 4.820 124.757 119.914 0.038 0.000 2.790 292 V HA -0.089 4.030 4.120 -0.002 0.000 0.304 292 V C 0.608 176.743 176.094 0.069 0.000 1.142 292 V CA 0.697 63.034 62.300 0.061 0.000 1.282 292 V CB 0.270 32.121 31.823 0.048 0.000 0.877 292 V HN 0.608 nan 8.190 nan 0.000 0.504 293 I N 7.215 127.845 120.570 0.099 0.000 2.498 293 I HA 0.492 4.661 4.170 -0.002 0.000 0.290 293 I C -2.312 173.852 176.117 0.079 0.000 1.032 293 I CA -2.621 58.725 61.300 0.076 0.000 1.073 293 I CB 2.629 40.669 38.000 0.067 0.000 1.251 293 I HN 0.515 nan 8.210 nan 0.000 0.426 294 P HA 0.119 nan 4.420 nan 0.000 0.265 294 P C -0.823 176.480 177.300 0.006 0.000 1.222 294 P CA -0.359 62.763 63.100 0.036 0.000 0.767 294 P CB 0.304 32.018 31.700 0.023 0.000 0.801 295 L N 4.090 125.306 121.223 -0.012 0.000 2.454 295 L HA 0.143 4.482 4.340 -0.002 0.000 0.284 295 L C 1.255 178.085 176.870 -0.066 0.000 1.139 295 L CA 0.585 55.375 54.840 -0.083 0.000 0.911 295 L CB -0.997 40.953 42.059 -0.182 0.000 1.262 295 L HN 0.304 nan 8.230 nan 0.000 0.453 296 T N 0.391 114.911 114.554 -0.056 0.000 2.795 296 T HA 0.008 4.357 4.350 -0.002 0.000 0.314 296 T C 1.349 176.015 174.700 -0.056 0.000 1.069 296 T CA -0.619 61.455 62.100 -0.044 0.000 1.071 296 T CB 0.891 69.738 68.868 -0.036 0.000 0.988 296 T HN 0.480 nan 8.240 nan 0.000 0.543 297 E N 0.910 121.084 120.200 -0.044 0.000 2.209 297 E HA -0.145 4.204 4.350 -0.002 0.000 0.196 297 E C 2.121 178.691 176.600 -0.051 0.000 0.993 297 E CA 0.886 57.259 56.400 -0.045 0.000 0.819 297 E CB -0.000 29.680 29.700 -0.034 0.000 0.745 297 E HN 0.572 nan 8.360 nan 0.000 0.477 298 E N 0.345 120.516 120.200 -0.049 0.000 2.077 298 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 298 E C 1.923 178.486 176.600 -0.062 0.000 0.989 298 E CA 1.172 57.542 56.400 -0.049 0.000 0.800 298 E CB -0.247 29.428 29.700 -0.041 0.000 0.746 298 E HN 0.225 nan 8.360 nan 0.000 0.452 299 A N 1.409 124.183 122.820 -0.078 0.000 1.975 299 A HA -0.075 4.244 4.320 -0.002 0.000 0.215 299 A C 2.016 179.523 177.584 -0.128 0.000 1.170 299 A CA 0.553 52.526 52.037 -0.107 0.000 0.656 299 A CB -0.034 18.887 19.000 -0.131 0.000 0.821 299 A HN -0.000 nan 8.150 nan 0.000 0.449 300 E N 0.509 120.641 120.200 -0.114 0.000 2.077 300 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 300 E C 1.942 178.488 176.600 -0.089 0.000 0.989 300 E CA 1.003 57.336 56.400 -0.111 0.000 0.800 300 E CB -0.396 29.254 29.700 -0.082 0.000 0.746 300 E HN 0.675 nan 8.360 nan 0.000 0.452 301 L N 0.542 121.722 121.223 -0.073 0.000 2.201 301 L HA -0.151 4.188 4.340 -0.002 0.000 0.212 301 L C 2.466 179.296 176.870 -0.066 0.000 1.105 301 L CA 0.837 55.641 54.840 -0.061 0.000 0.775 301 L CB -0.243 41.785 42.059 -0.051 0.000 0.913 301 L HN 0.045 nan 8.230 nan 0.000 0.440 302 E N 0.645 120.800 120.200 -0.076 0.000 2.028 302 E HA -0.214 4.135 4.350 -0.002 0.000 0.190 302 E C 1.990 178.539 176.600 -0.086 0.000 0.984 302 E CA 1.009 57.364 56.400 -0.075 0.000 0.800 302 E CB -0.192 29.462 29.700 -0.078 0.000 0.758 302 E HN 0.206 nan 8.360 nan 0.000 0.448 303 L N 0.237 121.393 121.223 -0.112 0.000 2.046 303 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 303 L C 2.089 178.905 176.870 -0.089 0.000 1.077 303 L CA 2.241 57.007 54.840 -0.122 0.000 0.747 303 L CB -0.884 41.062 42.059 -0.187 0.000 0.896 303 L HN 0.181 nan 8.230 nan 0.000 0.432 304 A N -0.920 121.853 122.820 -0.079 0.000 1.873 304 A HA -0.254 4.065 4.320 -0.002 0.000 0.215 304 A C 2.334 179.883 177.584 -0.060 0.000 1.186 304 A CA 1.707 53.708 52.037 -0.061 0.000 0.616 304 A CB -0.761 18.207 19.000 -0.052 0.000 0.823 304 A HN 0.582 nan 8.150 nan 0.000 0.442 305 E N -0.209 119.955 120.200 -0.061 0.000 2.110 305 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 305 E C 1.731 178.289 176.600 -0.069 0.000 0.988 305 E CA 1.281 57.646 56.400 -0.058 0.000 0.804 305 E CB -0.075 29.593 29.700 -0.053 0.000 0.745 305 E HN 0.583 nan 8.360 nan 0.000 0.458 306 N N 0.497 119.153 118.700 -0.074 0.000 2.135 306 N HA -0.095 4.643 4.740 -0.002 0.000 0.186 306 N C 1.761 177.204 175.510 -0.112 0.000 1.027 306 N CA 0.927 53.924 53.050 -0.088 0.000 0.849 306 N CB -0.268 38.175 38.487 -0.074 0.000 1.002 306 N HN 0.151 nan 8.380 nan 0.000 0.425 307 R N 0.942 121.388 120.500 -0.089 0.000 2.159 307 R HA -0.062 4.276 4.340 -0.002 0.000 0.237 307 R C 1.733 177.974 176.300 -0.100 0.000 1.131 307 R CA 0.820 56.868 56.100 -0.086 0.000 0.982 307 R CB 0.023 30.293 30.300 -0.050 0.000 0.868 307 R HN 0.254 nan 8.270 nan 0.000 0.453 308 E N 0.881 121.027 120.200 -0.090 0.000 2.016 308 E HA -0.136 4.213 4.350 -0.002 0.000 0.190 308 E C 1.921 178.453 176.600 -0.113 0.000 0.985 308 E CA 0.867 57.217 56.400 -0.083 0.000 0.802 308 E CB -0.210 29.451 29.700 -0.064 0.000 0.762 308 E HN 0.299 nan 8.360 nan 0.000 0.448 309 I N 0.935 121.428 120.570 -0.130 0.000 2.756 309 I HA -0.162 4.007 4.170 -0.002 0.000 0.262 309 I C 2.129 178.047 176.117 -0.332 0.000 1.225 309 I CA 0.406 61.613 61.300 -0.155 0.000 1.472 309 I CB 0.160 38.095 38.000 -0.109 0.000 1.094 309 I HN 0.037 nan 8.210 nan 0.000 0.454 310 L N 0.132 121.107 121.223 -0.413 0.000 2.446 310 L HA -0.029 4.310 4.340 -0.002 0.000 0.219 310 L C 1.884 178.505 176.870 -0.414 0.000 1.116 310 L CA 0.589 54.990 54.840 -0.732 0.000 0.844 310 L CB -0.063 41.720 42.059 -0.461 0.000 0.970 310 L HN 0.023 nan 8.230 nan 0.000 0.457 311 K N 0.462 120.737 120.400 -0.209 0.000 2.444 311 K HA -0.027 4.292 4.320 -0.002 0.000 0.193 311 K C 0.200 176.773 176.600 -0.045 0.000 1.024 311 K CA 0.096 56.329 56.287 -0.090 0.000 1.077 311 K CB 0.145 32.608 32.500 -0.061 0.000 0.833 311 K HN 0.023 nan 8.250 nan 0.000 0.517 312 E N 1.511 121.677 120.200 -0.058 0.000 2.001 312 E HA 0.185 4.534 4.350 -0.002 0.000 0.279 312 E C -2.539 174.146 176.600 0.141 0.000 1.045 312 E CA -3.144 53.268 56.400 0.021 0.000 0.833 312 E CB 0.785 30.490 29.700 0.008 0.000 1.077 312 E HN -0.059 nan 8.360 nan 0.000 0.397 313 P HA -0.021 nan 4.420 nan 0.000 0.264 313 P C -0.706 176.661 177.300 0.112 0.000 1.236 313 P CA -0.001 63.182 63.100 0.138 0.000 0.811 313 P CB 0.408 32.145 31.700 0.062 0.000 0.840 314 V N 1.888 121.876 119.914 0.123 0.000 3.240 314 V HA 0.783 4.902 4.120 -0.002 0.000 0.306 314 V C -0.140 175.951 176.094 -0.006 0.000 1.227 314 V CA -0.500 61.831 62.300 0.053 0.000 1.047 314 V CB 2.031 33.840 31.823 -0.024 0.000 1.203 314 V HN 0.668 nan 8.190 nan 0.000 0.471 315 H N -1.096 117.787 119.070 -0.312 0.000 2.950 315 H HA 0.818 5.372 4.556 -0.002 0.000 0.272 315 H C -0.506 174.416 175.328 -0.677 0.000 1.495 315 H CA -0.299 55.467 56.048 -0.471 0.000 1.183 315 H CB 1.191 30.751 29.762 -0.338 0.000 1.867 315 H HN 1.246 nan 8.280 nan 0.000 0.597 316 G N -0.491 107.640 108.800 -1.115 0.000 2.694 316 G HA2 0.524 4.483 3.960 -0.002 0.000 0.290 316 G HA3 0.524 4.483 3.960 -0.002 0.000 0.290 316 G C -1.484 172.962 174.900 -0.757 0.000 1.386 316 G CA -0.132 44.251 45.100 -1.195 0.000 0.872 316 G HN 0.584 nan 8.290 nan 0.000 0.475 317 V N -0.713 119.046 119.914 -0.259 0.000 3.113 317 V HA 0.753 4.872 4.120 -0.002 0.000 0.316 317 V C -0.956 175.271 176.094 0.222 0.000 1.125 317 V CA -1.138 61.107 62.300 -0.091 0.000 1.026 317 V CB 1.777 33.580 31.823 -0.032 0.000 1.080 317 V HN 0.696 nan 8.190 nan 0.000 0.444 318 Y N 1.401 121.894 120.300 0.321 0.000 2.326 318 Y HA 0.342 4.891 4.550 -0.002 0.000 0.324 318 Y C -0.376 175.700 175.900 0.294 0.000 1.291 318 Y CA -0.360 57.923 58.100 0.305 0.000 1.348 318 Y CB 0.806 39.393 38.460 0.211 0.000 1.294 318 Y HN 0.691 nan 8.280 nan 0.000 0.525 319 Y N 2.120 122.646 120.300 0.377 0.000 2.335 319 Y HA 0.140 4.689 4.550 -0.002 0.000 0.331 319 Y C -0.635 175.361 175.900 0.161 0.000 1.094 319 Y CA -1.130 57.124 58.100 0.258 0.000 1.253 319 Y CB 0.581 39.264 38.460 0.371 0.000 1.203 319 Y HN 0.482 nan 8.280 nan 0.000 0.508 320 D N 8.368 128.459 120.400 -0.514 0.000 2.414 320 D HA 0.346 4.985 4.640 -0.002 0.000 0.232 320 D C -2.192 173.528 176.300 -0.967 0.000 1.070 320 D CA -2.618 51.062 54.000 -0.534 0.000 0.839 320 D CB 1.966 42.632 40.800 -0.224 0.000 1.079 320 D HN 0.304 nan 8.370 nan 0.000 0.521 321 P HA -0.211 nan 4.420 nan 0.000 0.214 321 P C 1.335 178.490 177.300 -0.242 0.000 1.163 321 P CA 1.723 64.516 63.100 -0.512 0.000 0.889 321 P CB 0.136 31.729 31.700 -0.179 0.000 0.790 322 S N -0.184 115.406 115.700 -0.184 0.000 2.351 322 S HA -0.161 4.308 4.470 -0.002 0.000 0.220 322 S C 0.891 175.424 174.600 -0.110 0.000 1.035 322 S CA 1.134 59.269 58.200 -0.109 0.000 1.031 322 S CB -1.326 61.822 63.200 -0.085 0.000 0.928 322 S HN 0.140 nan 8.310 nan 0.000 0.433 323 K N 3.697 124.012 120.400 -0.141 0.000 2.336 323 K HA 0.141 4.460 4.320 -0.002 0.000 0.290 323 K C -0.420 176.103 176.600 -0.129 0.000 1.067 323 K CA -0.062 56.152 56.287 -0.121 0.000 0.962 323 K CB 0.011 32.444 32.500 -0.112 0.000 1.008 323 K HN 0.535 nan 8.250 nan 0.000 0.467 324 D N 1.843 122.179 120.400 -0.107 0.000 2.319 324 D HA -0.079 4.560 4.640 -0.002 0.000 0.235 324 D C -0.017 176.168 176.300 -0.192 0.000 1.304 324 D CA -0.228 53.703 54.000 -0.115 0.000 0.894 324 D CB 0.394 41.127 40.800 -0.113 0.000 1.183 324 D HN 0.002 nan 8.370 nan 0.000 0.472 325 L N -0.667 120.398 121.223 -0.263 0.000 2.360 325 L HA 0.494 4.832 4.340 -0.002 0.000 0.271 325 L C -0.230 176.348 176.870 -0.487 0.000 1.057 325 L CA -0.609 53.976 54.840 -0.425 0.000 0.803 325 L CB 1.069 42.784 42.059 -0.574 0.000 1.207 325 L HN 0.421 nan 8.230 nan 0.000 0.445 326 I N 1.728 121.909 120.570 -0.648 0.000 2.533 326 I HA 0.667 4.836 4.170 -0.002 0.000 0.290 326 I C -0.466 175.211 176.117 -0.735 0.000 1.056 326 I CA -0.331 60.522 61.300 -0.745 0.000 1.057 326 I CB 2.018 39.423 38.000 -0.992 0.000 1.240 326 I HN 0.599 nan 8.210 nan 0.000 0.423 327 A N 4.884 127.357 122.820 -0.579 0.000 2.304 327 A HA 0.748 5.067 4.320 -0.002 0.000 0.314 327 A C -0.685 176.870 177.584 -0.048 0.000 1.187 327 A CA -0.490 51.356 52.037 -0.319 0.000 0.810 327 A CB 0.922 19.617 19.000 -0.509 0.000 1.183 327 A HN 0.699 nan 8.150 nan 0.000 0.487 328 E N 2.389 122.682 120.200 0.155 0.000 2.165 328 E HA 0.528 4.877 4.350 -0.002 0.000 0.266 328 E C -1.356 175.407 176.600 0.273 0.000 0.889 328 E CA -0.559 55.975 56.400 0.222 0.000 0.756 328 E CB 0.956 30.808 29.700 0.253 0.000 1.131 328 E HN 0.562 nan 8.360 nan 0.000 0.411 329 I N 3.711 124.435 120.570 0.256 0.000 2.428 329 I HA 0.183 4.352 4.170 -0.002 0.000 0.296 329 I C -0.240 176.040 176.117 0.273 0.000 0.985 329 I CA -0.494 60.980 61.300 0.289 0.000 1.260 329 I CB 1.462 39.587 38.000 0.208 0.000 1.389 329 I HN 0.370 nan 8.210 nan 0.000 0.484 330 Q N 4.905 124.890 119.800 0.308 0.000 2.365 330 Q HA 0.431 4.769 4.340 -0.002 0.000 0.269 330 Q C -0.716 175.421 176.000 0.229 0.000 1.061 330 Q CA -0.954 54.983 55.803 0.224 0.000 0.816 330 Q CB 2.533 31.358 28.738 0.145 0.000 1.325 330 Q HN 0.310 nan 8.270 nan 0.000 0.446 331 K N 2.696 123.132 120.400 0.060 0.000 2.263 331 K HA 0.321 4.639 4.320 -0.002 0.000 0.272 331 K C -0.524 175.907 176.600 -0.281 0.000 1.033 331 K CA 0.130 56.230 56.287 -0.312 0.000 0.884 331 K CB 0.867 33.150 32.500 -0.362 0.000 1.107 331 K HN 0.666 nan 8.250 nan 0.000 0.460 332 Q N 1.135 120.722 119.800 -0.355 0.000 3.182 332 Q HA 0.409 4.748 4.340 -0.002 0.000 0.212 332 Q C 0.437 176.282 176.000 -0.259 0.000 1.099 332 Q CA -1.096 54.578 55.803 -0.215 0.000 0.680 332 Q CB 0.114 28.777 28.738 -0.126 0.000 3.554 332 Q HN 0.747 nan 8.270 nan 0.000 0.361 333 G N 0.599 109.300 108.800 -0.166 0.000 2.902 333 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.240 333 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.240 333 G C -0.508 174.293 174.900 -0.165 0.000 1.244 333 G CA -0.146 44.872 45.100 -0.138 0.000 0.862 333 G HN 0.375 nan 8.290 nan 0.000 0.603 334 Q N 0.021 119.757 119.800 -0.106 0.000 2.687 334 Q HA 0.174 4.513 4.340 -0.002 0.000 0.341 334 Q C 1.573 177.539 176.000 -0.056 0.000 1.074 334 Q CA 0.921 56.678 55.803 -0.076 0.000 1.115 334 Q CB -0.122 28.592 28.738 -0.040 0.000 0.996 334 Q HN 1.277 nan 8.270 nan 0.000 0.397 335 G N 2.887 111.658 108.800 -0.048 0.000 2.216 335 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.269 335 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.269 335 G C -0.022 174.931 174.900 0.087 0.000 0.981 335 G CA 0.474 45.631 45.100 0.095 0.000 0.658 335 G HN 0.633 nan 8.290 nan 0.000 0.539 336 Q N -0.914 118.807 119.800 -0.132 0.000 2.274 336 Q HA 0.530 4.869 4.340 -0.002 0.000 0.256 336 Q C -0.691 175.191 176.000 -0.197 0.000 0.927 336 Q CA -0.396 55.382 55.803 -0.041 0.000 0.939 336 Q CB 0.796 29.505 28.738 -0.049 0.000 1.201 336 Q HN 0.444 nan 8.270 nan 0.000 0.426 337 W N 0.958 122.321 121.300 0.105 0.000 2.844 337 W HA 0.466 5.125 4.660 -0.001 0.000 0.340 337 W C -0.466 176.146 176.519 0.154 0.000 1.093 337 W CA -0.490 56.933 57.345 0.131 0.000 1.212 337 W CB 1.990 31.546 29.460 0.159 0.000 1.422 337 W HN 0.290 nan 8.180 nan 0.000 0.515 338 T N 2.276 117.046 114.554 0.360 0.000 2.876 338 T HA 0.572 4.921 4.350 -0.002 0.000 0.289 338 T C -1.441 173.426 174.700 0.278 0.000 1.014 338 T CA -0.618 61.605 62.100 0.205 0.000 0.986 338 T CB 1.098 70.016 68.868 0.083 0.000 1.021 338 T HN 0.269 nan 8.240 nan 0.000 0.458 339 Y N 0.231 120.654 120.300 0.205 0.000 2.576 339 Y HA 0.856 5.405 4.550 -0.002 0.000 0.346 339 Y C -1.129 174.871 175.900 0.165 0.000 1.018 339 Y CA -1.485 56.730 58.100 0.191 0.000 1.050 339 Y CB 1.392 39.977 38.460 0.208 0.000 1.280 339 Y HN 0.329 nan 8.280 nan 0.000 0.474 340 Q N 2.551 122.548 119.800 0.329 0.000 2.292 340 Q HA 0.571 4.910 4.340 -0.002 0.000 0.270 340 Q C -1.427 174.778 176.000 0.343 0.000 1.024 340 Q CA -0.445 55.512 55.803 0.258 0.000 0.768 340 Q CB 2.785 31.627 28.738 0.173 0.000 1.250 340 Q HN 0.775 nan 8.270 nan 0.000 0.447 341 I N 4.219 124.963 120.570 0.290 0.000 2.336 341 I HA 0.518 4.687 4.170 -0.002 0.000 0.292 341 I C -0.785 175.400 176.117 0.113 0.000 0.991 341 I CA -0.905 60.461 61.300 0.109 0.000 1.227 341 I CB 0.375 38.429 38.000 0.091 0.000 1.366 341 I HN 0.639 nan 8.210 nan 0.000 0.466 342 Y N 3.448 123.662 120.300 -0.143 0.000 2.705 342 Y HA 0.457 5.006 4.550 -0.002 0.000 0.332 342 Y C -0.167 175.627 175.900 -0.177 0.000 1.221 342 Y CA -1.105 56.912 58.100 -0.137 0.000 1.059 342 Y CB 0.956 39.344 38.460 -0.121 0.000 1.298 342 Y HN 0.555 nan 8.280 nan 0.000 0.459 343 Q N -0.610 119.176 119.800 -0.024 0.000 2.157 343 Q HA 0.475 4.814 4.340 -0.002 0.000 0.235 343 Q C -0.849 175.164 176.000 0.021 0.000 0.803 343 Q CA -0.163 55.571 55.803 -0.114 0.000 0.967 343 Q CB 1.986 30.661 28.738 -0.106 0.000 1.150 343 Q HN 0.730 nan 8.270 nan 0.000 0.482 344 E N 1.679 121.991 120.200 0.186 0.000 2.321 344 E HA 0.322 4.671 4.350 -0.002 0.000 0.278 344 E C -2.812 173.844 176.600 0.094 0.000 0.902 344 E CA -2.503 53.972 56.400 0.125 0.000 0.758 344 E CB 2.396 32.125 29.700 0.047 0.000 1.213 344 E HN -0.167 nan 8.360 nan 0.000 0.426 345 P HA -0.157 nan 4.420 nan 0.000 0.247 345 P C -0.661 176.481 177.300 -0.263 0.000 1.115 345 P CA 0.980 63.910 63.100 -0.283 0.000 0.799 345 P CB -0.307 31.330 31.700 -0.104 0.000 0.721 346 F N 1.163 120.849 119.950 -0.439 0.000 3.069 346 F HA -0.252 4.274 4.527 -0.002 0.000 0.285 346 F C 0.828 176.491 175.800 -0.228 0.000 0.827 346 F CA 0.961 58.759 58.000 -0.336 0.000 1.108 346 F CB -1.633 37.239 39.000 -0.214 0.000 1.252 346 F HN 0.314 nan 8.300 nan 0.000 0.483 347 K N 1.190 121.541 120.400 -0.081 0.000 2.457 347 K HA 0.253 4.572 4.320 -0.002 0.000 0.226 347 K C 0.076 176.647 176.600 -0.049 0.000 1.114 347 K CA -0.471 55.782 56.287 -0.057 0.000 1.089 347 K CB 0.091 32.590 32.500 -0.001 0.000 1.739 347 K HN 0.055 nan 8.250 nan 0.000 0.473 348 N N 1.763 120.396 118.700 -0.111 0.000 2.357 348 N HA -0.055 4.684 4.740 -0.002 0.000 0.257 348 N C 1.224 176.725 175.510 -0.014 0.000 1.250 348 N CA 0.255 53.275 53.050 -0.050 0.000 0.862 348 N CB 0.753 39.167 38.487 -0.121 0.000 1.066 348 N HN 0.317 nan 8.380 nan 0.000 0.468 349 L N 1.385 122.687 121.223 0.132 0.000 2.269 349 L HA 0.211 4.550 4.340 -0.002 0.000 0.200 349 L C 0.862 177.960 176.870 0.380 0.000 1.069 349 L CA 0.619 55.629 54.840 0.282 0.000 0.804 349 L CB 0.129 42.364 42.059 0.293 0.000 0.987 349 L HN 0.497 nan 8.230 nan 0.000 0.468 350 K N -0.494 120.083 120.400 0.295 0.000 2.572 350 K HA 0.272 4.591 4.320 -0.002 0.000 0.263 350 K C -0.899 175.820 176.600 0.198 0.000 0.932 350 K CA -0.335 56.113 56.287 0.269 0.000 0.838 350 K CB 1.794 34.411 32.500 0.196 0.000 1.366 350 K HN 0.037 nan 8.250 nan 0.000 0.425 351 T N -0.472 114.136 114.554 0.090 0.000 2.819 351 T HA 0.963 5.312 4.350 -0.002 0.000 0.271 351 T C 0.398 174.942 174.700 -0.261 0.000 0.986 351 T CA -0.156 61.909 62.100 -0.057 0.000 0.989 351 T CB 1.723 70.542 68.868 -0.083 0.000 1.396 351 T HN 0.848 nan 8.240 nan 0.000 0.597 352 G N -0.258 108.143 108.800 -0.665 0.000 2.324 352 G HA2 0.509 4.468 3.960 -0.002 0.000 0.293 352 G HA3 0.509 4.468 3.960 -0.002 0.000 0.293 352 G C -2.257 172.175 174.900 -0.779 0.000 1.297 352 G CA -0.568 44.082 45.100 -0.750 0.000 0.853 352 G HN 1.078 nan 8.290 nan 0.000 0.535 353 K N -1.222 119.021 120.400 -0.262 0.000 2.557 353 K HA 0.728 5.047 4.320 -0.002 0.000 0.257 353 K C -2.086 174.580 176.600 0.109 0.000 0.933 353 K CA -0.919 55.399 56.287 0.050 0.000 0.820 353 K CB 1.270 33.775 32.500 0.008 0.000 1.330 353 K HN 0.580 nan 8.250 nan 0.000 0.432 354 Y N 0.979 121.477 120.300 0.330 0.000 2.409 354 Y HA 0.669 5.218 4.550 -0.002 0.000 0.343 354 Y C 0.070 176.140 175.900 0.283 0.000 0.973 354 Y CA -0.637 57.614 58.100 0.251 0.000 1.064 354 Y CB 2.896 41.457 38.460 0.168 0.000 1.207 354 Y HN 0.926 nan 8.280 nan 0.000 0.452 355 A N 3.529 126.544 122.820 0.325 0.000 2.676 355 A HA 0.304 4.623 4.320 -0.002 0.000 0.258 355 A C -0.266 177.447 177.584 0.216 0.000 0.898 355 A CA -0.530 51.680 52.037 0.288 0.000 1.087 355 A CB 0.128 19.238 19.000 0.184 0.000 1.214 355 A HN 0.687 nan 8.150 nan 0.000 0.474 356 R N 0.917 121.552 120.500 0.225 0.000 2.198 356 R HA 0.463 4.802 4.340 -0.002 0.000 0.339 356 R C -0.327 176.055 176.300 0.138 0.000 1.020 356 R CA -0.417 55.780 56.100 0.162 0.000 0.864 356 R CB 0.475 30.875 30.300 0.166 0.000 1.105 356 R HN 0.524 nan 8.270 nan 0.000 0.463 357 M N 5.842 125.513 119.600 0.118 0.000 2.201 357 M HA 0.209 4.688 4.480 -0.002 0.000 0.345 357 M C -0.593 175.752 176.300 0.075 0.000 1.352 357 M CA -0.092 55.270 55.300 0.103 0.000 1.218 357 M CB 0.268 32.925 32.600 0.096 0.000 1.512 357 M HN 0.423 nan 8.290 nan 0.000 0.447 358 R N 3.920 124.459 120.500 0.065 0.000 2.234 358 R HA 0.588 4.927 4.340 -0.002 0.000 0.324 358 R C 0.063 176.394 176.300 0.051 0.000 1.054 358 R CA 0.128 56.259 56.100 0.052 0.000 0.912 358 R CB 0.935 31.261 30.300 0.044 0.000 1.030 358 R HN 1.001 nan 8.270 nan 0.000 0.455 359 G N 1.094 109.917 108.800 0.038 0.000 2.650 359 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.686 359 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.686 359 G C 0.294 175.179 174.900 -0.025 0.000 1.205 359 G CA -0.381 44.731 45.100 0.020 0.000 0.781 359 G HN 0.589 nan 8.290 nan 0.000 0.648 360 A N 0.976 123.713 122.820 -0.140 0.000 1.929 360 A HA 0.279 4.598 4.320 -0.002 0.000 0.216 360 A C 0.974 178.428 177.584 -0.216 0.000 1.176 360 A CA 1.817 53.696 52.037 -0.264 0.000 0.628 360 A CB -0.163 18.532 19.000 -0.508 0.000 0.816 360 A HN 1.079 nan 8.150 nan 0.000 0.444 361 H N -0.538 118.585 119.070 0.088 0.000 2.792 361 H HA 0.481 5.036 4.556 -0.002 0.000 0.298 361 H C -0.356 175.023 175.328 0.085 0.000 1.042 361 H CA -0.055 56.041 56.048 0.081 0.000 1.300 361 H CB 0.546 30.358 29.762 0.082 0.000 1.431 361 H HN 0.210 nan 8.280 nan 0.000 0.496 362 T N 2.057 116.708 114.554 0.162 0.000 2.762 362 T HA 0.516 4.865 4.350 -0.002 0.000 0.272 362 T C -0.398 174.344 174.700 0.070 0.000 0.982 362 T CA -0.680 61.481 62.100 0.102 0.000 1.013 362 T CB 1.491 70.408 68.868 0.081 0.000 1.309 362 T HN 0.810 nan 8.240 nan 0.000 0.572 363 N N -0.711 117.992 118.700 0.005 0.000 2.934 363 N HA 0.373 5.112 4.740 -0.002 0.000 0.253 363 N C -0.344 175.158 175.510 -0.014 0.000 1.466 363 N CA -0.631 52.409 53.050 -0.017 0.000 0.858 363 N CB 0.296 38.709 38.487 -0.124 0.000 1.459 363 N HN 0.333 nan 8.380 nan 0.000 0.532 364 D N -0.395 120.034 120.400 0.049 0.000 2.219 364 D HA -0.046 4.593 4.640 -0.002 0.000 0.205 364 D C 1.530 177.823 176.300 -0.012 0.000 0.970 364 D CA 0.812 54.910 54.000 0.163 0.000 0.851 364 D CB 0.015 40.950 40.800 0.226 0.000 0.943 364 D HN 0.319 nan 8.370 nan 0.000 0.488 365 V N 1.073 120.814 119.914 -0.288 0.000 2.323 365 V HA -0.213 3.906 4.120 -0.002 0.000 0.244 365 V C 2.376 178.226 176.094 -0.407 0.000 1.041 365 V CA 1.389 63.414 62.300 -0.457 0.000 1.025 365 V CB -0.244 31.010 31.823 -0.949 0.000 0.656 365 V HN 0.131 nan 8.190 nan 0.000 0.451 366 K N -0.192 119.958 120.400 -0.416 0.000 2.000 366 K HA -0.286 4.033 4.320 -0.002 0.000 0.218 366 K C 2.252 178.736 176.600 -0.192 0.000 1.053 366 K CA 2.187 58.356 56.287 -0.196 0.000 0.946 366 K CB -0.344 32.089 32.500 -0.112 0.000 0.723 366 K HN 0.526 nan 8.250 nan 0.000 0.446 367 Q N 0.443 120.142 119.800 -0.168 0.000 2.135 367 Q HA -0.196 4.143 4.340 -0.002 0.000 0.204 367 Q C 2.202 177.781 176.000 -0.702 0.000 0.981 367 Q CA 1.131 56.770 55.803 -0.274 0.000 0.856 367 Q CB -0.212 28.536 28.738 0.017 0.000 0.902 367 Q HN 0.208 nan 8.270 nan 0.000 0.425 368 L N 0.598 121.376 121.223 -0.742 0.000 2.046 368 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 368 L C 2.105 178.550 176.870 -0.708 0.000 1.077 368 L CA 1.961 56.237 54.840 -0.940 0.000 0.747 368 L CB -0.787 40.908 42.059 -0.607 0.000 0.896 368 L HN 0.099 nan 8.230 nan 0.000 0.432 369 T N -0.506 113.737 114.554 -0.518 0.000 2.720 369 T HA -0.201 4.148 4.350 -0.002 0.000 0.268 369 T C 1.672 176.135 174.700 -0.394 0.000 1.037 369 T CA 1.793 63.638 62.100 -0.426 0.000 1.144 369 T CB -0.280 68.502 68.868 -0.144 0.000 0.864 369 T HN 0.490 nan 8.240 nan 0.000 0.444 370 E N 1.056 121.041 120.200 -0.358 0.000 2.110 370 E HA -0.056 4.293 4.350 -0.002 0.000 0.193 370 E C 2.570 178.901 176.600 -0.448 0.000 0.988 370 E CA 0.951 57.159 56.400 -0.319 0.000 0.804 370 E CB -0.219 29.339 29.700 -0.237 0.000 0.745 370 E HN 0.507 nan 8.360 nan 0.000 0.458 371 A N 1.018 123.486 122.820 -0.586 0.000 1.873 371 A HA -0.126 4.192 4.320 -0.002 0.000 0.215 371 A C 2.527 179.757 177.584 -0.590 0.000 1.186 371 A CA 1.063 52.725 52.037 -0.624 0.000 0.616 371 A CB -0.677 17.930 19.000 -0.654 0.000 0.823 371 A HN 0.109 nan 8.150 nan 0.000 0.442 372 V N 0.014 119.549 119.914 -0.632 0.000 2.332 372 V HA -0.356 3.762 4.120 -0.002 0.000 0.248 372 V C 2.665 178.461 176.094 -0.497 0.000 1.055 372 V CA 2.401 64.242 62.300 -0.766 0.000 1.038 372 V CB -0.975 30.212 31.823 -1.060 0.000 0.651 372 V HN 0.641 nan 8.190 nan 0.000 0.450 373 Q N -0.407 119.149 119.800 -0.406 0.000 2.050 373 Q HA -0.240 4.099 4.340 -0.002 0.000 0.202 373 Q C 2.333 178.192 176.000 -0.236 0.000 0.980 373 Q CA 1.698 57.349 55.803 -0.253 0.000 0.840 373 Q CB -0.192 28.428 28.738 -0.196 0.000 0.898 373 Q HN 0.383 nan 8.270 nan 0.000 0.424 374 K N 0.237 120.412 120.400 -0.375 0.000 2.365 374 K HA -0.060 4.259 4.320 -0.002 0.000 0.199 374 K C 1.534 177.909 176.600 -0.376 0.000 1.045 374 K CA 0.617 56.651 56.287 -0.422 0.000 0.962 374 K CB 0.129 32.151 32.500 -0.797 0.000 0.759 374 K HN 0.133 nan 8.250 nan 0.000 0.469 375 I N 0.124 120.474 120.570 -0.365 0.000 2.333 375 I HA -0.155 4.014 4.170 -0.002 0.000 0.246 375 I C 1.667 177.770 176.117 -0.022 0.000 1.106 375 I CA 1.129 62.288 61.300 -0.236 0.000 1.411 375 I CB -1.262 36.636 38.000 -0.170 0.000 1.082 375 I HN 0.132 nan 8.210 nan 0.000 0.420 376 T N 1.032 115.618 114.554 0.052 0.000 2.607 376 T HA -0.195 4.154 4.350 -0.002 0.000 0.267 376 T C 1.941 176.671 174.700 0.051 0.000 1.049 376 T CA 2.464 64.622 62.100 0.096 0.000 1.162 376 T CB -0.520 68.407 68.868 0.098 0.000 0.863 376 T HN 0.311 nan 8.240 nan 0.000 0.424 377 T N 1.517 116.079 114.554 0.013 0.000 2.653 377 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 377 T C 1.913 176.631 174.700 0.030 0.000 1.035 377 T CA 1.782 63.893 62.100 0.019 0.000 1.154 377 T CB -0.423 68.449 68.868 0.006 0.000 0.862 377 T HN 0.584 nan 8.240 nan 0.000 0.441 378 E N 0.401 120.622 120.200 0.034 0.000 2.160 378 E HA -0.138 4.211 4.350 -0.002 0.000 0.195 378 E C 2.143 178.758 176.600 0.024 0.000 0.991 378 E CA 1.261 57.686 56.400 0.043 0.000 0.810 378 E CB -0.028 29.730 29.700 0.096 0.000 0.742 378 E HN 0.401 nan 8.360 nan 0.000 0.466 379 S N 0.277 116.050 115.700 0.123 0.000 2.377 379 S HA 0.001 4.470 4.470 -0.002 0.000 0.223 379 S C 1.915 176.628 174.600 0.189 0.000 1.030 379 S CA 0.566 58.960 58.200 0.323 0.000 0.970 379 S CB -0.090 63.306 63.200 0.328 0.000 0.830 379 S HN 0.290 nan 8.310 nan 0.000 0.473 380 I N 1.464 122.092 120.570 0.098 0.000 2.264 380 I HA -0.147 4.022 4.170 -0.002 0.000 0.248 380 I C 2.021 178.141 176.117 0.005 0.000 1.111 380 I CA 0.933 62.269 61.300 0.059 0.000 1.382 380 I CB -0.366 37.661 38.000 0.045 0.000 1.060 380 I HN 0.155 nan 8.210 nan 0.000 0.418 381 V N 0.737 120.631 119.914 -0.032 0.000 2.548 381 V HA -0.188 3.931 4.120 -0.002 0.000 0.249 381 V C 2.118 178.104 176.094 -0.180 0.000 1.055 381 V CA 1.264 63.520 62.300 -0.073 0.000 1.065 381 V CB -0.189 31.602 31.823 -0.053 0.000 0.681 381 V HN 0.308 nan 8.190 nan 0.000 0.462 382 I N -2.101 118.250 120.570 -0.365 0.000 3.035 382 I HA 0.016 4.185 4.170 -0.002 0.000 0.271 382 I C 1.714 177.335 176.117 -0.825 0.000 1.190 382 I CA 1.154 62.000 61.300 -0.757 0.000 1.472 382 I CB -0.484 36.613 38.000 -1.504 0.000 1.116 382 I HN 0.441 nan 8.210 nan 0.000 0.443 383 W N 0.470 121.652 121.300 -0.196 0.000 2.555 383 W HA 0.370 5.029 4.660 -0.002 0.000 0.324 383 W C 1.236 177.655 176.519 -0.168 0.000 0.973 383 W CA 0.404 57.564 57.345 -0.307 0.000 1.481 383 W CB -0.158 29.005 29.460 -0.495 0.000 1.064 383 W HN 0.283 nan 8.180 nan 0.000 0.543 384 G N 2.835 111.675 108.800 0.068 0.000 2.305 384 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.287 384 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.287 384 G C 0.010 174.956 174.900 0.077 0.000 1.036 384 G CA 1.234 46.368 45.100 0.057 0.000 0.887 384 G HN 0.245 nan 8.290 nan 0.000 0.505 385 K N -0.523 119.937 120.400 0.099 0.000 2.542 385 K HA 0.500 4.819 4.320 -0.002 0.000 0.259 385 K C -0.428 176.202 176.600 0.050 0.000 0.932 385 K CA -0.628 55.700 56.287 0.069 0.000 0.820 385 K CB 1.209 33.746 32.500 0.062 0.000 1.345 385 K HN 0.016 nan 8.250 nan 0.000 0.432 386 T N 5.206 119.778 114.554 0.030 0.000 2.794 386 T HA 0.291 4.640 4.350 -0.002 0.000 0.296 386 T C -2.213 172.444 174.700 -0.071 0.000 0.949 386 T CA -0.921 61.191 62.100 0.020 0.000 1.101 386 T CB 0.937 69.847 68.868 0.069 0.000 0.905 386 T HN 0.427 nan 8.240 nan 0.000 0.516 387 P HA 0.369 nan 4.420 nan 0.000 0.278 387 P C -0.716 176.297 177.300 -0.479 0.000 1.266 387 P CA -0.812 62.048 63.100 -0.400 0.000 0.807 387 P CB 1.164 32.521 31.700 -0.571 0.000 1.094 388 K N 0.722 120.853 120.400 -0.448 0.000 2.143 388 K HA 0.437 4.756 4.320 -0.002 0.000 0.272 388 K C -0.416 175.909 176.600 -0.458 0.000 1.001 388 K CA -0.310 55.796 56.287 -0.301 0.000 0.915 388 K CB 0.496 32.880 32.500 -0.193 0.000 1.047 388 K HN 0.336 nan 8.250 nan 0.000 0.458 389 F N 1.347 121.266 119.950 -0.051 0.000 2.470 389 F HA 0.347 4.873 4.527 -0.002 0.000 0.329 389 F C 0.496 176.328 175.800 0.054 0.000 1.072 389 F CA -0.657 57.328 58.000 -0.025 0.000 0.989 389 F CB 1.442 40.416 39.000 -0.043 0.000 1.193 389 F HN 0.153 nan 8.300 nan 0.000 0.481 390 K N 3.903 124.452 120.400 0.249 0.000 2.624 390 K HA 0.415 4.734 4.320 -0.002 0.000 0.200 390 K C -1.281 175.451 176.600 0.221 0.000 1.036 390 K CA -0.226 56.182 56.287 0.200 0.000 1.029 390 K CB 0.837 33.397 32.500 0.100 0.000 1.317 390 K HN 0.481 nan 8.250 nan 0.000 0.555 391 L N 3.341 124.737 121.223 0.290 0.000 2.350 391 L HA 0.352 4.691 4.340 -0.002 0.000 0.275 391 L C -1.678 175.361 176.870 0.280 0.000 1.099 391 L CA -1.895 53.042 54.840 0.161 0.000 0.808 391 L CB 0.816 42.777 42.059 -0.164 0.000 1.149 391 L HN 0.276 nan 8.230 nan 0.000 0.442 392 P HA 0.209 nan 4.420 nan 0.000 0.214 392 P C -0.618 176.934 177.300 0.421 0.000 1.807 392 P CA 0.277 63.576 63.100 0.333 0.000 0.921 392 P CB 0.242 32.065 31.700 0.205 0.000 1.835 393 I N -0.185 120.650 120.570 0.441 0.000 2.582 393 I HA 0.271 4.440 4.170 -0.002 0.000 0.292 393 I C -0.407 175.660 176.117 -0.083 0.000 1.066 393 I CA -0.971 60.393 61.300 0.107 0.000 1.053 393 I CB 2.515 40.455 38.000 -0.100 0.000 1.241 393 I HN -0.186 nan 8.210 nan 0.000 0.421 394 Q N 5.815 125.376 119.800 -0.398 0.000 2.330 394 Q HA 0.082 4.421 4.340 -0.002 0.000 0.279 394 Q C 0.741 176.709 176.000 -0.053 0.000 1.024 394 Q CA -0.015 55.430 55.803 -0.595 0.000 0.900 394 Q CB 1.034 29.522 28.738 -0.416 0.000 1.221 394 Q HN 0.553 nan 8.270 nan 0.000 0.396 395 K N 2.812 123.210 120.400 -0.004 0.000 2.113 395 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 395 K C 1.496 178.220 176.600 0.207 0.000 1.047 395 K CA 1.599 58.026 56.287 0.233 0.000 0.928 395 K CB 0.191 32.716 32.500 0.041 0.000 0.716 395 K HN 0.604 nan 8.250 nan 0.000 0.446 396 E N -0.189 120.038 120.200 0.045 0.000 2.072 396 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 396 E C 1.985 178.594 176.600 0.015 0.000 0.985 396 E CA 1.387 57.793 56.400 0.011 0.000 0.801 396 E CB -0.202 29.473 29.700 -0.041 0.000 0.750 396 E HN 0.281 nan 8.360 nan 0.000 0.452 397 T N 1.157 115.720 114.554 0.016 0.000 2.652 397 T HA -0.213 4.136 4.350 -0.002 0.000 0.267 397 T C 1.327 176.102 174.700 0.126 0.000 1.039 397 T CA 1.138 63.248 62.100 0.016 0.000 1.153 397 T CB -0.464 68.386 68.868 -0.029 0.000 0.863 397 T HN 0.429 nan 8.240 nan 0.000 0.428 398 W N 1.826 123.152 121.300 0.043 0.000 2.355 398 W HA -0.176 4.483 4.660 -0.002 0.000 0.309 398 W C 2.077 178.690 176.519 0.157 0.000 1.206 398 W CA 1.359 58.799 57.345 0.157 0.000 1.284 398 W CB -0.155 29.445 29.460 0.233 0.000 1.145 398 W HN 0.271 nan 8.180 nan 0.000 0.502 399 E N -0.045 120.163 120.200 0.013 0.000 2.130 399 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 399 E C 2.126 178.293 176.600 -0.722 0.000 0.998 399 E CA 2.864 58.996 56.400 -0.446 0.000 0.806 399 E CB -0.640 28.960 29.700 -0.166 0.000 0.738 399 E HN 0.117 nan 8.360 nan 0.000 0.459 400 T N 0.016 114.362 114.554 -0.346 0.000 2.674 400 T HA -0.184 4.165 4.350 -0.002 0.000 0.265 400 T C 1.346 175.876 174.700 -0.284 0.000 1.039 400 T CA 1.201 63.135 62.100 -0.278 0.000 1.150 400 T CB -0.520 68.277 68.868 -0.118 0.000 0.864 400 T HN 0.410 nan 8.240 nan 0.000 0.427 401 W N 1.965 123.012 121.300 -0.422 0.000 2.322 401 W HA -0.174 4.484 4.660 -0.002 0.000 0.326 401 W C 2.422 178.701 176.519 -0.400 0.000 1.224 401 W CA 1.556 58.667 57.345 -0.391 0.000 1.257 401 W CB -0.527 28.727 29.460 -0.343 0.000 1.174 401 W HN 0.485 nan 8.180 nan 0.000 0.460 402 W N 0.956 121.840 121.300 -0.693 0.000 2.421 402 W HA -0.133 4.527 4.660 -0.001 0.000 0.270 402 W C 1.674 177.939 176.519 -0.422 0.000 1.233 402 W CA 1.468 58.400 57.345 -0.689 0.000 1.226 402 W CB -1.705 27.312 29.460 -0.740 0.000 1.121 402 W HN -0.094 nan 8.180 nan 0.000 0.579 403 T N 0.960 115.022 114.554 -0.819 0.000 3.023 403 T HA -0.087 4.262 4.350 -0.002 0.000 0.266 403 T C 1.530 176.025 174.700 -0.342 0.000 1.093 403 T CA 1.437 63.121 62.100 -0.694 0.000 1.129 403 T CB -0.008 68.270 68.868 -0.983 0.000 0.899 403 T HN 0.074 nan 8.240 nan 0.000 0.491 404 E N -0.493 119.499 120.200 -0.347 0.000 2.447 404 E HA 0.120 4.469 4.350 -0.002 0.000 0.204 404 E C -0.261 176.201 176.600 -0.229 0.000 0.977 404 E CA -0.137 56.129 56.400 -0.223 0.000 0.950 404 E CB 0.157 29.752 29.700 -0.175 0.000 0.975 404 E HN 0.450 nan 8.360 nan 0.000 0.496 405 Y N 1.784 121.671 120.300 -0.688 0.000 2.377 405 Y HA 0.017 4.566 4.550 -0.002 0.000 0.330 405 Y C 0.897 176.478 175.900 -0.531 0.000 1.108 405 Y CA -1.384 56.142 58.100 -0.957 0.000 1.308 405 Y CB 0.252 37.716 38.460 -1.660 0.000 1.216 405 Y HN 0.012 nan 8.280 nan 0.000 0.518 406 W N 2.072 123.026 121.300 -0.577 0.000 2.519 406 W HA 0.078 4.736 4.660 -0.002 0.000 0.266 406 W C 0.180 176.366 176.519 -0.555 0.000 1.253 406 W CA 0.107 57.172 57.345 -0.467 0.000 1.274 406 W CB -0.523 28.736 29.460 -0.334 0.000 1.114 406 W HN 0.418 nan 8.180 nan 0.000 0.596 407 Q N 1.595 120.601 119.800 -1.324 0.000 2.299 407 Q HA 0.493 4.832 4.340 -0.002 0.000 0.246 407 Q C -0.176 175.562 176.000 -0.436 0.000 0.935 407 Q CA -0.011 55.325 55.803 -0.779 0.000 0.887 407 Q CB 1.309 29.449 28.738 -0.996 0.000 1.223 407 Q HN 0.216 nan 8.270 nan 0.000 0.439 408 A N 2.596 125.311 122.820 -0.174 0.000 2.409 408 A HA 0.581 4.900 4.320 -0.002 0.000 0.262 408 A C -0.445 177.158 177.584 0.031 0.000 1.113 408 A CA 0.140 52.138 52.037 -0.064 0.000 0.790 408 A CB -0.012 18.964 19.000 -0.039 0.000 1.046 408 A HN 0.776 nan 8.150 nan 0.000 0.496 409 T N -0.286 114.332 114.554 0.106 0.000 2.864 409 T HA 0.771 5.120 4.350 -0.002 0.000 0.299 409 T C -0.797 174.133 174.700 0.384 0.000 1.166 409 T CA -0.719 61.540 62.100 0.265 0.000 1.007 409 T CB 1.753 70.866 68.868 0.408 0.000 1.219 409 T HN 1.371 nan 8.240 nan 0.000 0.506 410 W N 1.259 122.693 121.300 0.223 0.000 3.059 410 W HA 0.619 5.279 4.660 -0.001 0.000 0.329 410 W C -2.939 173.615 176.519 0.058 0.000 1.246 410 W CA -1.367 56.084 57.345 0.176 0.000 1.190 410 W CB 0.952 30.412 29.460 -0.000 0.000 1.423 410 W HN 0.841 nan 8.180 nan 0.000 0.571 411 I N 4.752 124.693 120.570 -1.050 0.000 2.610 411 I HA 0.221 4.390 4.170 -0.002 0.000 0.289 411 I C -1.874 173.454 176.117 -1.315 0.000 1.163 411 I CA -1.979 58.656 61.300 -1.109 0.000 1.044 411 I CB 2.630 39.872 38.000 -1.264 0.000 1.251 411 I HN 0.052 nan 8.210 nan 0.000 0.424 412 P HA -0.040 nan 4.420 nan 0.000 0.272 412 P C -0.286 177.007 177.300 -0.012 0.000 1.248 412 P CA -0.154 62.858 63.100 -0.148 0.000 0.799 412 P CB 0.550 32.336 31.700 0.145 0.000 0.997 413 E N 1.096 121.349 120.200 0.088 0.000 2.820 413 E HA -0.066 4.283 4.350 -0.002 0.000 0.251 413 E C -0.685 176.024 176.600 0.182 0.000 0.944 413 E CA 0.225 56.666 56.400 0.068 0.000 0.955 413 E CB -0.017 29.712 29.700 0.048 0.000 0.904 413 E HN 0.364 nan 8.360 nan 0.000 0.513 414 W N 3.829 125.085 121.300 -0.073 0.000 3.217 414 W HA 0.501 5.160 4.660 -0.002 0.000 0.323 414 W C -1.099 175.411 176.519 -0.015 0.000 1.216 414 W CA -0.925 56.401 57.345 -0.031 0.000 1.194 414 W CB 0.598 29.993 29.460 -0.108 0.000 1.397 414 W HN 0.280 nan 8.180 nan 0.000 0.537 415 E N 1.698 121.937 120.200 0.064 0.000 2.243 415 E HA 0.457 4.806 4.350 -0.002 0.000 0.260 415 E C -1.471 175.258 176.600 0.214 0.000 0.985 415 E CA -1.096 55.266 56.400 -0.064 0.000 0.858 415 E CB 2.463 32.148 29.700 -0.025 0.000 1.210 415 E HN 0.352 nan 8.360 nan 0.000 0.411 416 F N 1.663 121.616 119.950 0.006 0.000 2.361 416 F HA 0.323 4.849 4.527 -0.002 0.000 0.364 416 F C -0.819 175.045 175.800 0.106 0.000 1.117 416 F CA -0.999 57.102 58.000 0.168 0.000 1.071 416 F CB 0.811 39.895 39.000 0.139 0.000 1.188 416 F HN 0.040 nan 8.300 nan 0.000 0.464 417 V N 7.662 127.259 119.914 -0.529 0.000 2.370 417 V HA 0.348 4.467 4.120 -0.002 0.000 0.279 417 V C -0.399 175.176 176.094 -0.865 0.000 1.029 417 V CA -0.612 61.358 62.300 -0.550 0.000 0.870 417 V CB 0.934 32.649 31.823 -0.181 0.000 0.984 417 V HN 0.776 nan 8.190 nan 0.000 0.451 418 N N 4.790 122.979 118.700 -0.852 0.000 2.739 418 N HA 0.136 4.875 4.740 -0.002 0.000 0.266 418 N C -0.454 174.961 175.510 -0.159 0.000 1.168 418 N CA 0.354 53.108 53.050 -0.493 0.000 1.055 418 N CB 0.315 38.674 38.487 -0.214 0.000 1.393 418 N HN 0.779 nan 8.380 nan 0.000 0.514 419 T N 3.427 117.930 114.554 -0.086 0.000 3.008 419 T HA 0.419 4.768 4.350 -0.002 0.000 0.328 419 T C -2.772 171.949 174.700 0.034 0.000 1.020 419 T CA -1.666 60.428 62.100 -0.011 0.000 1.043 419 T CB 0.674 69.538 68.868 -0.005 0.000 1.010 419 T HN 0.158 nan 8.240 nan 0.000 0.466 420 P HA 0.198 nan 4.420 nan 0.000 0.267 420 P C -2.447 174.875 177.300 0.037 0.000 1.201 420 P CA -0.825 62.306 63.100 0.052 0.000 0.775 420 P CB -0.036 31.692 31.700 0.046 0.000 0.854 421 P HA 0.169 nan 4.420 nan 0.000 0.282 421 P C -0.539 176.797 177.300 0.060 0.000 1.274 421 P CA 0.018 63.145 63.100 0.044 0.000 0.770 421 P CB 0.588 32.307 31.700 0.032 0.000 0.867 422 L N 2.884 124.153 121.223 0.077 0.000 2.452 422 L HA 0.215 4.554 4.340 -0.002 0.000 0.267 422 L C 0.658 177.552 176.870 0.039 0.000 1.188 422 L CA -0.741 54.163 54.840 0.107 0.000 0.821 422 L CB 0.407 42.550 42.059 0.140 0.000 1.102 422 L HN 0.157 nan 8.230 nan 0.000 0.470 423 V N 2.275 122.225 119.914 0.060 0.000 2.465 423 V HA 0.452 4.571 4.120 -0.002 0.000 0.279 423 V C -0.178 175.850 176.094 -0.109 0.000 1.045 423 V CA -0.330 61.977 62.300 0.013 0.000 0.938 423 V CB 1.237 33.120 31.823 0.101 0.000 0.986 423 V HN 0.892 nan 8.190 nan 0.000 0.467 424 K N 3.984 124.245 120.400 -0.232 0.000 2.658 424 K HA 0.589 4.907 4.320 -0.002 0.000 0.293 424 K C -1.521 174.817 176.600 -0.437 0.000 1.026 424 K CA -0.842 55.248 56.287 -0.328 0.000 0.871 424 K CB 0.816 33.093 32.500 -0.373 0.000 1.524 424 K HN 0.319 nan 8.250 nan 0.000 0.400 425 L N 1.330 122.348 121.223 -0.342 0.000 2.349 425 L HA 0.325 4.664 4.340 -0.002 0.000 0.275 425 L C 0.162 176.879 176.870 -0.255 0.000 1.115 425 L CA -0.287 54.401 54.840 -0.254 0.000 0.820 425 L CB 0.460 42.415 42.059 -0.173 0.000 1.135 425 L HN 0.654 nan 8.230 nan 0.000 0.445 426 W N 2.055 123.352 121.300 -0.006 0.000 2.942 426 W HA 0.067 4.726 4.660 -0.002 0.000 0.263 426 W C -0.100 176.539 176.519 0.200 0.000 1.296 426 W CA -0.256 57.144 57.345 0.091 0.000 1.504 426 W CB 0.160 29.692 29.460 0.120 0.000 1.096 426 W HN 0.437 nan 8.180 nan 0.000 0.639 427 Y N -1.291 119.129 120.300 0.201 0.000 2.482 427 Y HA 0.629 5.177 4.550 -0.002 0.000 0.334 427 Y C -0.399 175.564 175.900 0.105 0.000 1.091 427 Y CA -2.067 56.118 58.100 0.141 0.000 1.027 427 Y CB 0.444 38.987 38.460 0.138 0.000 1.306 427 Y HN -0.239 nan 8.280 nan 0.000 0.446 428 Q N 2.176 122.100 119.800 0.208 0.000 2.173 428 Q HA 0.685 5.023 4.340 -0.002 0.000 0.186 428 Q C -1.852 174.271 176.000 0.204 0.000 1.018 428 Q CA -0.636 55.230 55.803 0.105 0.000 1.064 428 Q CB 1.130 29.926 28.738 0.096 0.000 1.130 428 Q HN 0.792 nan 8.270 nan 0.000 0.553 429 L N 1.363 122.674 121.223 0.147 0.000 2.565 429 L HA 0.348 4.687 4.340 -0.002 0.000 0.261 429 L C -1.458 175.509 176.870 0.162 0.000 0.932 429 L CA -0.476 54.471 54.840 0.179 0.000 0.878 429 L CB 2.004 44.159 42.059 0.160 0.000 1.333 429 L HN 0.727 nan 8.230 nan 0.000 0.409 430 E N 3.393 123.723 120.200 0.216 0.000 2.414 430 E HA 0.051 4.400 4.350 -0.002 0.000 0.263 430 E C 0.396 177.184 176.600 0.315 0.000 1.000 430 E CA 0.034 56.581 56.400 0.245 0.000 0.914 430 E CB 1.172 31.041 29.700 0.282 0.000 0.948 430 E HN 0.456 nan 8.360 nan 0.000 0.444 431 K N 1.410 121.928 120.400 0.197 0.000 2.186 431 K HA 0.022 4.340 4.320 -0.002 0.000 0.202 431 K C 0.329 177.065 176.600 0.226 0.000 1.052 431 K CA 0.625 57.026 56.287 0.190 0.000 0.965 431 K CB 0.395 32.951 32.500 0.094 0.000 0.746 431 K HN 0.326 nan 8.250 nan 0.000 0.457 432 E N 1.310 121.552 120.200 0.070 0.000 2.195 432 E HA 0.234 4.582 4.350 -0.002 0.000 0.271 432 E C -2.604 173.661 176.600 -0.559 0.000 0.923 432 E CA -2.781 53.534 56.400 -0.141 0.000 0.790 432 E CB 1.368 31.014 29.700 -0.090 0.000 1.155 432 E HN -0.035 nan 8.360 nan 0.000 0.402 433 P HA -0.010 nan 4.420 nan 0.000 0.261 433 P C 0.184 177.210 177.300 -0.458 0.000 1.183 433 P CA -0.057 62.350 63.100 -1.155 0.000 0.761 433 P CB 0.665 31.928 31.700 -0.729 0.000 0.785 434 I N 4.847 125.243 120.570 -0.291 0.000 2.529 434 I HA 0.036 4.205 4.170 -0.002 0.000 0.284 434 I C -0.390 175.671 176.117 -0.094 0.000 1.082 434 I CA -0.301 60.924 61.300 -0.125 0.000 1.406 434 I CB 1.239 39.214 38.000 -0.041 0.000 1.405 434 I HN 0.026 nan 8.210 nan 0.000 0.548 435 V N 7.104 126.976 119.914 -0.071 0.000 2.406 435 V HA 0.580 4.699 4.120 -0.002 0.000 0.272 435 V C 0.831 176.905 176.094 -0.034 0.000 1.043 435 V CA 0.234 62.502 62.300 -0.052 0.000 0.915 435 V CB 0.446 32.241 31.823 -0.046 0.000 0.988 435 V HN 1.075 nan 8.190 nan 0.000 0.466 436 G N 3.290 112.071 108.800 -0.031 0.000 2.237 436 G HA2 0.329 4.288 3.960 -0.002 0.000 0.153 436 G HA3 0.329 4.288 3.960 -0.002 0.000 0.153 436 G C -0.198 174.689 174.900 -0.022 0.000 1.039 436 G CA 0.057 45.143 45.100 -0.024 0.000 0.719 436 G HN 1.649 nan 8.290 nan 0.000 0.491 437 A N -0.385 122.417 122.820 -0.029 0.000 2.566 437 A HA 0.752 5.071 4.320 -0.002 0.000 0.297 437 A C -0.228 177.316 177.584 -0.066 0.000 1.059 437 A CA -0.552 51.468 52.037 -0.029 0.000 0.691 437 A CB 1.037 20.040 19.000 0.005 0.000 1.282 437 A HN 0.366 nan 8.150 nan 0.000 0.401 438 E N 1.486 121.606 120.200 -0.132 0.000 2.417 438 E HA 0.196 4.545 4.350 -0.002 0.000 0.261 438 E C 0.249 176.686 176.600 -0.272 0.000 1.000 438 E CA 0.691 56.912 56.400 -0.299 0.000 0.919 438 E CB 0.453 29.786 29.700 -0.612 0.000 0.955 438 E HN 0.607 nan 8.360 nan 0.000 0.455 439 T N 1.937 116.393 114.554 -0.164 0.000 3.316 439 T HA 0.240 4.589 4.350 -0.002 0.000 0.341 439 T C -0.030 174.694 174.700 0.040 0.000 1.397 439 T CA -0.750 61.335 62.100 -0.024 0.000 1.085 439 T CB -0.645 68.251 68.868 0.046 0.000 1.160 439 T HN 0.131 nan 8.240 nan 0.000 0.694 440 F N 2.374 122.359 119.950 0.059 0.000 2.628 440 F HA 0.239 4.765 4.527 -0.002 0.000 0.362 440 F C 0.373 176.249 175.800 0.126 0.000 1.148 440 F CA -0.052 58.014 58.000 0.110 0.000 1.352 440 F CB 0.252 39.229 39.000 -0.037 0.000 1.081 440 F HN 0.454 nan 8.300 nan 0.000 0.605 441 Y N 1.838 122.312 120.300 0.290 0.000 2.526 441 Y HA 0.451 5.000 4.550 -0.002 0.000 0.328 441 Y C -0.276 175.747 175.900 0.206 0.000 0.995 441 Y CA -1.279 56.928 58.100 0.179 0.000 1.304 441 Y CB 1.062 39.587 38.460 0.109 0.000 1.096 441 Y HN 0.377 nan 8.280 nan 0.000 0.499 442 V N -0.456 119.612 119.914 0.256 0.000 2.716 442 V HA 0.886 5.005 4.120 -0.002 0.000 0.304 442 V C -0.668 175.513 176.094 0.145 0.000 1.053 442 V CA -0.326 62.100 62.300 0.210 0.000 0.984 442 V CB 2.058 33.972 31.823 0.151 0.000 1.021 442 V HN 0.603 nan 8.190 nan 0.000 0.467 443 D N 0.755 121.231 120.400 0.127 0.000 2.710 443 D HA 0.762 5.401 4.640 -0.002 0.000 0.276 443 D C -0.337 176.017 176.300 0.090 0.000 1.267 443 D CA 0.541 54.604 54.000 0.105 0.000 0.772 443 D CB 1.887 42.743 40.800 0.095 0.000 1.299 443 D HN 1.129 nan 8.370 nan 0.000 0.421 444 G N -0.811 108.043 108.800 0.090 0.000 2.721 444 G HA2 0.972 4.931 3.960 -0.002 0.000 0.296 444 G HA3 0.972 4.931 3.960 -0.002 0.000 0.296 444 G C -1.526 173.421 174.900 0.078 0.000 1.383 444 G CA -0.126 45.020 45.100 0.076 0.000 0.788 444 G HN 1.002 nan 8.290 nan 0.000 0.500 445 A N -2.018 120.841 122.820 0.065 0.000 2.522 445 A HA 1.057 5.376 4.320 -0.002 0.000 0.291 445 A C -0.741 176.872 177.584 0.048 0.000 1.039 445 A CA 0.392 52.468 52.037 0.064 0.000 0.643 445 A CB 0.812 19.848 19.000 0.059 0.000 1.310 445 A HN 2.670 nan 8.150 nan 0.000 0.436 446 A N 0.116 122.962 122.820 0.044 0.000 2.544 446 A HA 0.741 5.060 4.320 -0.002 0.000 0.291 446 A C -1.611 175.991 177.584 0.029 0.000 1.055 446 A CA -0.252 51.804 52.037 0.033 0.000 0.651 446 A CB 0.969 19.987 19.000 0.031 0.000 1.296 446 A HN 1.667 nan 8.150 nan 0.000 0.431 447 N N -0.284 118.429 118.700 0.023 0.000 2.417 447 N HA 0.413 5.152 4.740 -0.002 0.000 0.274 447 N C 0.817 176.337 175.510 0.016 0.000 0.987 447 N CA -0.652 52.410 53.050 0.020 0.000 0.912 447 N CB 1.226 39.723 38.487 0.017 0.000 1.177 447 N HN 0.571 nan 8.380 nan 0.000 0.490 448 R N 2.079 122.588 120.500 0.014 0.000 2.096 448 R HA -0.069 4.270 4.340 -0.002 0.000 0.235 448 R C 0.690 176.995 176.300 0.009 0.000 1.127 448 R CA 1.343 57.449 56.100 0.010 0.000 0.968 448 R CB 0.114 30.419 30.300 0.008 0.000 0.861 448 R HN 0.692 nan 8.270 nan 0.000 0.440 449 E N -0.320 119.886 120.200 0.010 0.000 2.274 449 E HA -0.079 4.270 4.350 -0.002 0.000 0.194 449 E C 1.237 177.842 176.600 0.009 0.000 0.996 449 E CA 1.225 57.630 56.400 0.009 0.000 0.840 449 E CB 0.140 29.845 29.700 0.009 0.000 0.772 449 E HN 0.298 nan 8.360 nan 0.000 0.491 450 T N 0.114 114.674 114.554 0.010 0.000 3.401 450 T HA 0.035 4.384 4.350 -0.002 0.000 0.225 450 T C 1.370 176.076 174.700 0.010 0.000 0.961 450 T CA 1.071 63.177 62.100 0.010 0.000 1.429 450 T CB 0.163 69.037 68.868 0.011 0.000 1.213 450 T HN 0.216 nan 8.240 nan 0.000 0.440 451 K N -0.546 119.861 120.400 0.012 0.000 0.935 451 K HA -0.021 4.298 4.320 -0.002 0.000 0.060 451 K C -0.518 176.091 176.600 0.014 0.000 2.436 451 K CA 0.018 56.312 56.287 0.012 0.000 0.971 451 K CB -1.179 31.328 32.500 0.011 0.000 2.719 451 K HN 0.340 nan 8.250 nan 0.000 0.315 452 L N 0.460 121.692 121.223 0.015 0.000 2.347 452 L HA 1.013 5.352 4.340 -0.002 0.000 0.268 452 L C 0.279 177.160 176.870 0.018 0.000 1.019 452 L CA 0.055 54.905 54.840 0.016 0.000 0.806 452 L CB 1.453 43.520 42.059 0.014 0.000 1.339 452 L HN 0.265 nan 8.230 nan 0.000 0.463 453 G N -0.667 108.145 108.800 0.020 0.000 2.387 453 G HA2 0.503 4.462 3.960 -0.002 0.000 0.294 453 G HA3 0.503 4.462 3.960 -0.002 0.000 0.294 453 G C -1.590 173.323 174.900 0.021 0.000 1.509 453 G CA -0.969 44.144 45.100 0.021 0.000 0.806 453 G HN 0.626 nan 8.290 nan 0.000 0.546 454 K N -0.614 119.797 120.400 0.018 0.000 2.209 454 K HA 0.922 5.241 4.320 -0.002 0.000 0.238 454 K C 0.069 176.682 176.600 0.021 0.000 1.028 454 K CA 0.258 56.552 56.287 0.012 0.000 0.935 454 K CB 1.704 34.204 32.500 0.001 0.000 1.162 454 K HN 1.428 nan 8.250 nan 0.000 0.485 455 A N -0.243 122.584 122.820 0.012 0.000 2.560 455 A HA 0.657 4.976 4.320 -0.002 0.000 0.300 455 A C -0.803 176.777 177.584 -0.008 0.000 1.062 455 A CA -0.045 52.007 52.037 0.025 0.000 0.767 455 A CB 1.032 20.062 19.000 0.051 0.000 1.288 455 A HN 0.698 nan 8.150 nan 0.000 0.396 456 G N 0.078 108.872 108.800 -0.009 0.000 2.488 456 G HA2 0.732 4.691 3.960 -0.002 0.000 0.301 456 G HA3 0.732 4.691 3.960 -0.002 0.000 0.301 456 G C -1.308 173.583 174.900 -0.016 0.000 1.339 456 G CA 0.213 45.253 45.100 -0.100 0.000 0.803 456 G HN 1.991 nan 8.290 nan 0.000 0.482 457 Y N -2.019 118.329 120.300 0.080 0.000 2.602 457 Y HA 0.853 5.402 4.550 -0.002 0.000 0.342 457 Y C -0.804 175.205 175.900 0.183 0.000 1.029 457 Y CA -1.652 56.544 58.100 0.160 0.000 1.080 457 Y CB 2.208 40.794 38.460 0.210 0.000 1.284 457 Y HN 0.439 nan 8.280 nan 0.000 0.485 458 V N 1.815 122.017 119.914 0.480 0.000 2.524 458 V HA 0.381 4.500 4.120 -0.002 0.000 0.297 458 V C -0.189 176.114 176.094 0.349 0.000 1.035 458 V CA -0.440 62.036 62.300 0.294 0.000 0.867 458 V CB 1.492 33.381 31.823 0.110 0.000 1.004 458 V HN 1.071 nan 8.190 nan 0.000 0.426 459 T N 2.259 116.965 114.554 0.253 0.000 2.912 459 T HA 0.236 4.585 4.350 -0.002 0.000 0.280 459 T C 1.394 176.078 174.700 -0.026 0.000 0.989 459 T CA -0.072 62.031 62.100 0.005 0.000 0.995 459 T CB 1.103 69.740 68.868 -0.386 0.000 1.077 459 T HN 0.767 nan 8.240 nan 0.000 0.531 460 N N 1.616 120.281 118.700 -0.058 0.000 2.244 460 N HA -0.084 4.655 4.740 -0.002 0.000 0.183 460 N C 1.081 176.553 175.510 -0.063 0.000 1.016 460 N CA 0.993 54.012 53.050 -0.052 0.000 0.866 460 N CB -0.333 38.145 38.487 -0.015 0.000 0.980 460 N HN 0.624 nan 8.380 nan 0.000 0.430 461 K N 0.158 120.510 120.400 -0.080 0.000 2.611 461 K HA 0.095 4.414 4.320 -0.002 0.000 0.193 461 K C 0.679 177.261 176.600 -0.031 0.000 1.026 461 K CA 0.424 56.675 56.287 -0.059 0.000 1.063 461 K CB -0.329 32.125 32.500 -0.077 0.000 0.839 461 K HN 0.457 nan 8.250 nan 0.000 0.505 462 G N 2.267 111.052 108.800 -0.025 0.000 2.184 462 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.264 462 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.264 462 G C 0.215 175.132 174.900 0.029 0.000 0.975 462 G CA 0.486 45.582 45.100 -0.006 0.000 0.642 462 G HN 0.468 nan 8.290 nan 0.000 0.536 463 R N 0.583 121.117 120.500 0.057 0.000 2.491 463 R HA 0.540 4.879 4.340 -0.002 0.000 0.283 463 R C -0.125 176.300 176.300 0.208 0.000 1.072 463 R CA 0.374 56.555 56.100 0.134 0.000 1.048 463 R CB 0.261 30.667 30.300 0.177 0.000 0.983 463 R HN 0.384 nan 8.270 nan 0.000 0.450 464 Q N 2.221 122.102 119.800 0.136 0.000 2.331 464 Q HA 0.348 4.687 4.340 -0.002 0.000 0.272 464 Q C -1.731 174.196 176.000 -0.123 0.000 1.062 464 Q CA -0.919 54.894 55.803 0.015 0.000 0.806 464 Q CB 2.375 31.106 28.738 -0.011 0.000 1.312 464 Q HN 0.579 nan 8.270 nan 0.000 0.431 465 K N 0.218 120.357 120.400 -0.436 0.000 2.535 465 K HA 0.689 5.008 4.320 -0.002 0.000 0.251 465 K C -1.990 174.366 176.600 -0.406 0.000 0.942 465 K CA -0.578 55.456 56.287 -0.420 0.000 0.798 465 K CB 1.715 33.936 32.500 -0.466 0.000 1.267 465 K HN 0.342 nan 8.250 nan 0.000 0.434 466 V N 4.622 124.412 119.914 -0.206 0.000 2.488 466 V HA 0.412 4.531 4.120 -0.002 0.000 0.293 466 V C -0.820 175.226 176.094 -0.081 0.000 1.027 466 V CA -0.746 61.472 62.300 -0.136 0.000 0.862 466 V CB 1.484 33.252 31.823 -0.091 0.000 1.008 466 V HN 0.683 nan 8.190 nan 0.000 0.428 467 V N 4.137 124.014 119.914 -0.060 0.000 2.435 467 V HA 0.788 4.907 4.120 -0.002 0.000 0.290 467 V C -2.337 173.752 176.094 -0.008 0.000 1.030 467 V CA -2.148 60.137 62.300 -0.026 0.000 0.881 467 V CB 1.687 33.504 31.823 -0.010 0.000 0.983 467 V HN 0.673 nan 8.190 nan 0.000 0.445 468 P HA 0.654 nan 4.420 nan 0.000 0.286 468 P C -1.384 175.925 177.300 0.015 0.000 1.261 468 P CA -0.512 62.591 63.100 0.006 0.000 0.821 468 P CB 2.196 33.897 31.700 0.002 0.000 1.013 469 L N 1.296 122.531 121.223 0.020 0.000 2.333 469 L HA 0.686 5.025 4.340 -0.002 0.000 0.263 469 L C 0.588 177.471 176.870 0.021 0.000 1.014 469 L CA -0.384 54.470 54.840 0.024 0.000 0.820 469 L CB 1.893 43.972 42.059 0.033 0.000 1.352 469 L HN 0.431 nan 8.230 nan 0.000 0.421 470 T N -2.451 112.115 114.554 0.021 0.000 2.863 470 T HA 0.519 4.868 4.350 -0.002 0.000 0.285 470 T C -0.234 174.477 174.700 0.019 0.000 1.009 470 T CA -0.825 61.286 62.100 0.018 0.000 0.989 470 T CB 1.079 69.956 68.868 0.015 0.000 1.004 470 T HN 0.640 nan 8.240 nan 0.000 0.455 471 N N 0.739 119.449 118.700 0.017 0.000 2.699 471 N HA -0.124 4.615 4.740 -0.002 0.000 0.257 471 N C -0.873 174.649 175.510 0.020 0.000 1.077 471 N CA 0.772 53.832 53.050 0.016 0.000 0.702 471 N CB -0.795 37.701 38.487 0.015 0.000 0.886 471 N HN 0.865 nan 8.380 nan 0.000 0.549 472 T N -0.786 113.781 114.554 0.021 0.000 2.843 472 T HA 0.692 5.041 4.350 -0.002 0.000 0.302 472 T C -0.218 174.495 174.700 0.023 0.000 1.232 472 T CA -0.603 61.513 62.100 0.025 0.000 1.009 472 T CB 2.052 70.939 68.868 0.032 0.000 1.254 472 T HN 0.215 nan 8.240 nan 0.000 0.504 473 T N -1.029 113.539 114.554 0.023 0.000 2.906 473 T HA 0.439 4.788 4.350 -0.002 0.000 0.295 473 T C 0.895 175.610 174.700 0.024 0.000 1.061 473 T CA -0.887 61.222 62.100 0.015 0.000 1.000 473 T CB 1.360 70.225 68.868 -0.005 0.000 1.103 473 T HN 0.376 nan 8.240 nan 0.000 0.486 474 N N 1.251 119.965 118.700 0.023 0.000 2.112 474 N HA -0.281 4.457 4.740 -0.002 0.000 0.200 474 N C 1.736 177.282 175.510 0.061 0.000 1.011 474 N CA 2.235 55.311 53.050 0.043 0.000 0.891 474 N CB -0.662 37.845 38.487 0.034 0.000 1.060 474 N HN 0.714 nan 8.380 nan 0.000 0.478 475 Q N 0.234 120.041 119.800 0.012 0.000 2.170 475 Q HA -0.012 4.327 4.340 -0.002 0.000 0.203 475 Q C 1.685 177.793 176.000 0.180 0.000 0.976 475 Q CA 1.285 57.110 55.803 0.037 0.000 0.858 475 Q CB -0.010 28.498 28.738 -0.383 0.000 0.907 475 Q HN 0.467 nan 8.270 nan 0.000 0.433 476 K N -0.357 120.106 120.400 0.105 0.000 2.116 476 K HA -0.029 4.290 4.320 -0.002 0.000 0.203 476 K C 2.280 178.943 176.600 0.106 0.000 1.052 476 K CA 1.573 57.932 56.287 0.119 0.000 0.952 476 K CB -0.132 32.412 32.500 0.075 0.000 0.729 476 K HN 0.392 nan 8.250 nan 0.000 0.446 477 T N -0.792 113.816 114.554 0.090 0.000 2.857 477 T HA -0.104 4.245 4.350 -0.002 0.000 0.266 477 T C 1.870 176.631 174.700 0.101 0.000 1.048 477 T CA 0.983 63.133 62.100 0.084 0.000 1.139 477 T CB -0.063 68.845 68.868 0.067 0.000 0.874 477 T HN 0.119 nan 8.240 nan 0.000 0.455 478 E N 0.030 120.303 120.200 0.121 0.000 2.418 478 E HA 0.115 4.464 4.350 -0.002 0.000 0.197 478 E C 1.620 178.301 176.600 0.134 0.000 1.026 478 E CA 0.178 56.658 56.400 0.134 0.000 0.862 478 E CB -0.157 29.639 29.700 0.159 0.000 0.799 478 E HN 0.434 nan 8.360 nan 0.000 0.518 479 L N -0.194 121.111 121.223 0.136 0.000 2.513 479 L HA 0.110 4.449 4.340 -0.002 0.000 0.222 479 L C 1.832 178.755 176.870 0.088 0.000 1.096 479 L CA 0.712 55.613 54.840 0.101 0.000 0.857 479 L CB 0.171 42.300 42.059 0.116 0.000 1.026 479 L HN 0.009 nan 8.230 nan 0.000 0.469 480 Q N 0.082 119.945 119.800 0.105 0.000 2.033 480 Q HA 0.004 4.343 4.340 -0.002 0.000 0.196 480 Q C 2.240 178.334 176.000 0.157 0.000 0.970 480 Q CA 1.939 57.822 55.803 0.132 0.000 0.828 480 Q CB -0.381 28.422 28.738 0.109 0.000 0.895 480 Q HN 0.468 nan 8.270 nan 0.000 0.440 481 A N 0.293 123.185 122.820 0.120 0.000 2.032 481 A HA -0.178 4.141 4.320 -0.002 0.000 0.221 481 A C 1.991 179.644 177.584 0.114 0.000 1.165 481 A CA 1.639 53.747 52.037 0.118 0.000 0.645 481 A CB -0.831 18.235 19.000 0.110 0.000 0.807 481 A HN 0.505 nan 8.150 nan 0.000 0.453 482 I N -2.423 118.206 120.570 0.098 0.000 3.059 482 I HA -0.106 4.063 4.170 -0.002 0.000 0.270 482 I C 2.231 178.392 176.117 0.074 0.000 1.238 482 I CA 0.675 62.007 61.300 0.054 0.000 1.478 482 I CB -0.200 37.827 38.000 0.045 0.000 1.097 482 I HN 0.473 nan 8.210 nan 0.000 0.455 483 Y N 1.762 122.039 120.300 -0.039 0.000 2.337 483 Y HA -0.044 4.505 4.550 -0.002 0.000 0.293 483 Y C 2.044 177.906 175.900 -0.063 0.000 1.123 483 Y CA 1.139 59.206 58.100 -0.054 0.000 1.201 483 Y CB -0.208 38.235 38.460 -0.029 0.000 1.011 483 Y HN 0.010 nan 8.280 nan 0.000 0.545 484 L N -0.239 120.950 121.223 -0.056 0.000 1.973 484 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 484 L C 2.706 179.407 176.870 -0.283 0.000 1.073 484 L CA 1.331 56.108 54.840 -0.106 0.000 0.746 484 L CB -1.245 40.911 42.059 0.162 0.000 0.891 484 L HN 0.170 nan 8.230 nan 0.000 0.433 485 A N -0.343 122.217 122.820 -0.433 0.000 2.204 485 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 485 A C 2.213 179.295 177.584 -0.837 0.000 1.165 485 A CA 1.512 52.809 52.037 -1.234 0.000 0.671 485 A CB -0.695 17.623 19.000 -1.136 0.000 0.792 485 A HN 0.424 nan 8.150 nan 0.000 0.473 486 L N -2.049 118.913 121.223 -0.435 0.000 2.168 486 L HA -0.107 4.231 4.340 -0.002 0.000 0.203 486 L C 2.781 179.496 176.870 -0.258 0.000 1.078 486 L CA 0.982 55.660 54.840 -0.269 0.000 0.780 486 L CB -0.367 41.615 42.059 -0.128 0.000 0.939 486 L HN 0.425 nan 8.230 nan 0.000 0.451 487 Q N -0.248 119.348 119.800 -0.339 0.000 2.096 487 Q HA -0.095 4.244 4.340 -0.002 0.000 0.197 487 Q C -0.001 175.885 176.000 -0.190 0.000 0.964 487 Q CA 0.791 56.428 55.803 -0.277 0.000 0.838 487 Q CB 0.173 28.684 28.738 -0.379 0.000 0.906 487 Q HN 0.332 nan 8.270 nan 0.000 0.444 488 D N 0.845 121.103 120.400 -0.236 0.000 2.845 488 D HA 0.229 4.867 4.640 -0.002 0.000 0.235 488 D C -0.731 175.504 176.300 -0.109 0.000 1.158 488 D CA 0.223 54.135 54.000 -0.148 0.000 0.990 488 D CB 0.481 41.222 40.800 -0.098 0.000 1.094 488 D HN -0.081 nan 8.370 nan 0.000 0.486 489 S N -1.455 114.225 115.700 -0.034 0.000 2.645 489 S HA 0.567 5.036 4.470 -0.002 0.000 0.268 489 S C 0.472 175.098 174.600 0.043 0.000 1.110 489 S CA -0.502 57.754 58.200 0.094 0.000 0.823 489 S CB 0.772 64.082 63.200 0.184 0.000 1.091 489 S HN 0.238 nan 8.310 nan 0.000 0.466 490 G N 0.764 109.603 108.800 0.064 0.000 2.935 490 G HA2 0.365 4.323 3.960 -0.002 0.000 0.157 490 G HA3 0.365 4.323 3.960 -0.002 0.000 0.157 490 G C 0.286 175.204 174.900 0.030 0.000 1.712 490 G CA 0.101 45.223 45.100 0.036 0.000 1.071 490 G HN 0.520 nan 8.290 nan 0.000 0.539 491 L N -0.009 121.233 121.223 0.031 0.000 2.616 491 L HA 0.361 4.700 4.340 -0.002 0.000 0.229 491 L C 0.636 177.532 176.870 0.043 0.000 1.110 491 L CA 0.555 55.415 54.840 0.032 0.000 0.884 491 L CB 0.194 42.270 42.059 0.029 0.000 1.115 491 L HN 0.355 nan 8.230 nan 0.000 0.481 492 E N -0.591 119.639 120.200 0.049 0.000 2.224 492 E HA 0.624 4.973 4.350 -0.002 0.000 0.265 492 E C -1.396 175.253 176.600 0.082 0.000 0.878 492 E CA -0.319 56.116 56.400 0.059 0.000 0.759 492 E CB 3.262 32.986 29.700 0.040 0.000 1.164 492 E HN -0.169 nan 8.360 nan 0.000 0.414 493 V N 2.723 122.703 119.914 0.110 0.000 3.188 493 V HA 0.451 4.570 4.120 -0.002 0.000 0.305 493 V C -1.721 174.485 176.094 0.187 0.000 1.232 493 V CA -0.613 61.787 62.300 0.166 0.000 1.043 493 V CB 2.525 34.465 31.823 0.195 0.000 1.068 493 V HN 0.779 nan 8.190 nan 0.000 0.439 494 N N 4.048 122.880 118.700 0.220 0.000 2.790 494 N HA 0.472 5.211 4.740 -0.002 0.000 0.256 494 N C -0.745 174.886 175.510 0.203 0.000 1.409 494 N CA -0.414 52.784 53.050 0.247 0.000 0.799 494 N CB 0.955 39.546 38.487 0.173 0.000 1.170 494 N HN 0.537 nan 8.380 nan 0.000 0.507 495 I N 0.783 121.446 120.570 0.156 0.000 2.882 495 I HA 0.204 4.373 4.170 -0.002 0.000 0.286 495 I C 0.180 176.289 176.117 -0.012 0.000 1.139 495 I CA -0.400 60.953 61.300 0.088 0.000 1.379 495 I CB 0.906 38.922 38.000 0.028 0.000 1.410 495 I HN -0.036 nan 8.210 nan 0.000 0.594 496 V N 3.608 123.489 119.914 -0.056 0.000 2.577 496 V HA 0.264 4.383 4.120 -0.002 0.000 0.294 496 V C -0.168 175.881 176.094 -0.075 0.000 1.052 496 V CA -0.520 61.696 62.300 -0.141 0.000 0.891 496 V CB 1.745 33.333 31.823 -0.392 0.000 1.017 496 V HN 0.917 nan 8.190 nan 0.000 0.436 497 T N 1.278 115.812 114.554 -0.033 0.000 2.910 497 T HA 0.466 4.815 4.350 -0.002 0.000 0.279 497 T C 0.376 175.022 174.700 -0.090 0.000 0.989 497 T CA -0.316 61.792 62.100 0.013 0.000 0.968 497 T CB 1.721 70.652 68.868 0.105 0.000 1.135 497 T HN 0.764 nan 8.240 nan 0.000 0.562 498 D N -1.155 119.237 120.400 -0.013 0.000 2.500 498 D HA 0.070 4.709 4.640 -0.002 0.000 0.217 498 D C 0.293 176.782 176.300 0.315 0.000 1.159 498 D CA -0.265 53.668 54.000 -0.112 0.000 0.828 498 D CB 0.070 40.844 40.800 -0.043 0.000 1.039 498 D HN 0.460 nan 8.370 nan 0.000 0.512 499 S N -0.092 115.833 115.700 0.375 0.000 2.473 499 S HA 0.352 4.821 4.470 -0.002 0.000 0.307 499 S C 0.619 175.409 174.600 0.316 0.000 1.094 499 S CA -0.499 57.923 58.200 0.370 0.000 1.070 499 S CB 2.608 65.967 63.200 0.265 0.000 1.019 499 S HN -0.209 nan 8.310 nan 0.000 0.480 500 Q N 1.597 121.488 119.800 0.151 0.000 2.172 500 Q HA 0.018 4.357 4.340 -0.002 0.000 0.200 500 Q C 1.410 177.414 176.000 0.007 0.000 0.964 500 Q CA 1.367 57.122 55.803 -0.079 0.000 0.855 500 Q CB -0.578 28.008 28.738 -0.254 0.000 0.918 500 Q HN 0.903 nan 8.270 nan 0.000 0.444 501 Y N 1.115 121.424 120.300 0.014 0.000 2.096 501 Y HA -0.362 4.187 4.550 -0.002 0.000 0.278 501 Y C 2.092 178.028 175.900 0.061 0.000 1.192 501 Y CA 1.820 59.945 58.100 0.042 0.000 1.143 501 Y CB -0.675 37.819 38.460 0.056 0.000 0.963 501 Y HN 0.102 nan 8.280 nan 0.000 0.505 502 A N -0.217 122.489 122.820 -0.190 0.000 1.872 502 A HA -0.107 4.212 4.320 -0.002 0.000 0.214 502 A C 2.198 179.707 177.584 -0.125 0.000 1.187 502 A CA 1.469 53.375 52.037 -0.219 0.000 0.614 502 A CB -1.233 17.760 19.000 -0.012 0.000 0.826 502 A HN 0.525 nan 8.150 nan 0.000 0.442 503 L N 0.370 121.570 121.223 -0.039 0.000 2.042 503 L HA -0.054 4.285 4.340 -0.002 0.000 0.210 503 L C 2.364 179.207 176.870 -0.045 0.000 1.076 503 L CA 2.388 57.214 54.840 -0.023 0.000 0.749 503 L CB -1.174 40.883 42.059 -0.003 0.000 0.893 503 L HN 0.309 nan 8.230 nan 0.000 0.432 504 G N -0.194 108.551 108.800 -0.091 0.000 2.421 504 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.216 504 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.216 504 G C 1.617 176.587 174.900 0.116 0.000 1.171 504 G CA 1.079 46.150 45.100 -0.048 0.000 0.775 504 G HN 0.490 nan 8.290 nan 0.000 0.543 505 I N 0.746 121.315 120.570 -0.002 0.000 2.335 505 I HA -0.152 4.017 4.170 -0.002 0.000 0.251 505 I C 2.429 178.606 176.117 0.100 0.000 1.129 505 I CA 0.584 61.904 61.300 0.034 0.000 1.402 505 I CB -0.276 37.604 38.000 -0.201 0.000 1.069 505 I HN 0.117 nan 8.210 nan 0.000 0.424 506 I N 0.566 121.190 120.570 0.091 0.000 2.206 506 I HA -0.191 3.978 4.170 -0.002 0.000 0.239 506 I C 2.545 178.816 176.117 0.257 0.000 1.078 506 I CA 1.394 62.797 61.300 0.171 0.000 1.367 506 I CB -1.311 36.756 38.000 0.112 0.000 1.078 506 I HN 0.302 nan 8.210 nan 0.000 0.413 507 Q N 0.801 120.756 119.800 0.259 0.000 2.248 507 Q HA -0.172 4.167 4.340 -0.002 0.000 0.208 507 Q C 2.130 178.403 176.000 0.455 0.000 0.984 507 Q CA 1.658 57.678 55.803 0.362 0.000 0.875 507 Q CB -0.303 28.658 28.738 0.372 0.000 0.910 507 Q HN 0.530 nan 8.270 nan 0.000 0.433 508 A N 0.707 123.831 122.820 0.506 0.000 2.225 508 A HA -0.173 4.146 4.320 -0.002 0.000 0.215 508 A C 0.474 178.166 177.584 0.179 0.000 1.164 508 A CA 0.514 52.725 52.037 0.291 0.000 0.710 508 A CB -0.223 18.995 19.000 0.362 0.000 0.780 508 A HN 0.455 nan 8.150 nan 0.000 0.473 509 Q N -1.427 118.446 119.800 0.121 0.000 2.439 509 Q HA -0.140 4.199 4.340 -0.002 0.000 0.325 509 Q C -2.268 173.713 176.000 -0.033 0.000 1.372 509 Q CA 0.429 56.153 55.803 -0.131 0.000 0.909 509 Q CB -1.732 26.895 28.738 -0.185 0.000 1.167 509 Q HN 0.624 nan 8.270 nan 0.000 0.418 510 P HA 0.012 nan 4.420 nan 0.000 0.274 510 P C -0.044 177.371 177.300 0.192 0.000 1.237 510 P CA 0.369 63.551 63.100 0.136 0.000 0.793 510 P CB 0.768 32.565 31.700 0.162 0.000 0.977 511 D N -0.653 119.829 120.400 0.137 0.000 2.582 511 D HA 0.255 4.894 4.640 -0.002 0.000 0.246 511 D C -0.125 176.204 176.300 0.048 0.000 1.334 511 D CA -0.287 53.791 54.000 0.131 0.000 0.805 511 D CB 0.131 41.069 40.800 0.230 0.000 1.087 511 D HN 0.152 nan 8.370 nan 0.000 0.499 512 K N -0.563 119.878 120.400 0.068 0.000 2.589 512 K HA 0.623 4.942 4.320 -0.002 0.000 0.265 512 K C -1.910 174.748 176.600 0.097 0.000 0.935 512 K CA -0.407 55.911 56.287 0.053 0.000 0.850 512 K CB 1.850 34.384 32.500 0.057 0.000 1.372 512 K HN -0.055 nan 8.250 nan 0.000 0.420 513 S N 1.395 117.152 115.700 0.094 0.000 2.671 513 S HA 0.445 4.914 4.470 -0.002 0.000 0.277 513 S C -0.212 174.471 174.600 0.137 0.000 1.165 513 S CA -0.282 58.028 58.200 0.183 0.000 0.822 513 S CB 1.555 64.873 63.200 0.198 0.000 1.150 513 S HN 0.664 nan 8.310 nan 0.000 0.479 514 E N 1.248 121.556 120.200 0.179 0.000 2.057 514 E HA 0.182 4.531 4.350 -0.002 0.000 0.190 514 E C 0.680 177.337 176.600 0.095 0.000 0.969 514 E CA 1.082 57.544 56.400 0.104 0.000 0.812 514 E CB -0.089 29.653 29.700 0.069 0.000 0.777 514 E HN 0.648 nan 8.360 nan 0.000 0.455 515 S N 0.297 116.080 115.700 0.138 0.000 2.601 515 S HA 0.160 4.629 4.470 -0.002 0.000 0.271 515 S C 0.891 175.506 174.600 0.026 0.000 1.305 515 S CA -0.674 57.576 58.200 0.083 0.000 1.022 515 S CB 1.278 64.545 63.200 0.112 0.000 0.940 515 S HN 0.088 nan 8.310 nan 0.000 0.525 516 E N 0.717 120.912 120.200 -0.008 0.000 2.072 516 E HA -0.075 4.274 4.350 -0.002 0.000 0.190 516 E C 1.872 178.400 176.600 -0.120 0.000 0.982 516 E CA 0.424 56.792 56.400 -0.052 0.000 0.803 516 E CB -0.351 29.322 29.700 -0.044 0.000 0.755 516 E HN 0.679 nan 8.360 nan 0.000 0.453 517 L N 1.213 122.361 121.223 -0.126 0.000 2.103 517 L HA -0.200 4.139 4.340 -0.002 0.000 0.215 517 L C 2.096 178.795 176.870 -0.286 0.000 1.080 517 L CA 1.547 56.251 54.840 -0.227 0.000 0.764 517 L CB -0.521 41.461 42.059 -0.129 0.000 0.890 517 L HN -0.010 nan 8.230 nan 0.000 0.435 518 V N -0.493 119.308 119.914 -0.187 0.000 2.788 518 V HA -0.114 4.005 4.120 -0.002 0.000 0.251 518 V C 2.200 178.195 176.094 -0.165 0.000 1.068 518 V CA 0.951 63.129 62.300 -0.203 0.000 1.090 518 V CB -0.560 31.105 31.823 -0.263 0.000 0.710 518 V HN 0.451 nan 8.190 nan 0.000 0.467 519 N N 0.323 118.944 118.700 -0.132 0.000 2.270 519 N HA -0.136 4.603 4.740 -0.002 0.000 0.181 519 N C 1.914 177.341 175.510 -0.138 0.000 1.016 519 N CA 1.160 54.148 53.050 -0.104 0.000 0.870 519 N CB -0.032 38.410 38.487 -0.074 0.000 0.979 519 N HN 0.597 nan 8.380 nan 0.000 0.431 520 Q N 0.547 120.217 119.800 -0.216 0.000 2.049 520 Q HA 0.077 4.416 4.340 -0.002 0.000 0.198 520 Q C 2.115 178.000 176.000 -0.192 0.000 0.971 520 Q CA 0.803 56.457 55.803 -0.249 0.000 0.833 520 Q CB 0.020 28.441 28.738 -0.529 0.000 0.896 520 Q HN 0.342 nan 8.270 nan 0.000 0.434 521 I N 0.610 121.006 120.570 -0.291 0.000 2.454 521 I HA -0.257 3.912 4.170 -0.002 0.000 0.254 521 I C 2.015 178.057 176.117 -0.125 0.000 1.156 521 I CA 1.009 62.245 61.300 -0.106 0.000 1.433 521 I CB -0.198 37.728 38.000 -0.123 0.000 1.082 521 I HN 0.249 nan 8.210 nan 0.000 0.432 522 I N 0.371 120.855 120.570 -0.143 0.000 2.333 522 I HA -0.220 3.949 4.170 -0.002 0.000 0.246 522 I C 2.554 178.570 176.117 -0.168 0.000 1.106 522 I CA 0.941 62.143 61.300 -0.164 0.000 1.411 522 I CB -0.220 37.742 38.000 -0.064 0.000 1.082 522 I HN 0.144 nan 8.210 nan 0.000 0.420 523 E N 1.029 121.162 120.200 -0.112 0.000 2.160 523 E HA -0.295 4.054 4.350 -0.002 0.000 0.195 523 E C 2.035 178.595 176.600 -0.066 0.000 0.991 523 E CA 1.541 57.889 56.400 -0.087 0.000 0.810 523 E CB -0.008 29.659 29.700 -0.055 0.000 0.742 523 E HN 0.305 nan 8.360 nan 0.000 0.466 524 Q N -0.810 118.962 119.800 -0.047 0.000 2.062 524 Q HA 0.005 4.344 4.340 -0.002 0.000 0.196 524 Q C 1.822 177.758 176.000 -0.107 0.000 0.967 524 Q CA 0.933 56.713 55.803 -0.038 0.000 0.832 524 Q CB -0.224 28.528 28.738 0.022 0.000 0.899 524 Q HN 0.283 nan 8.270 nan 0.000 0.442 525 L N 0.395 121.482 121.223 -0.227 0.000 2.079 525 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 525 L C 2.133 178.863 176.870 -0.234 0.000 1.081 525 L CA 1.435 56.043 54.840 -0.386 0.000 0.752 525 L CB -0.895 40.550 42.059 -1.023 0.000 0.896 525 L HN 0.396 nan 8.230 nan 0.000 0.433 526 I N -0.591 119.888 120.570 -0.151 0.000 2.676 526 I HA -0.231 3.938 4.170 -0.002 0.000 0.259 526 I C 2.294 178.442 176.117 0.051 0.000 1.194 526 I CA 1.132 62.461 61.300 0.049 0.000 1.473 526 I CB -0.278 37.759 38.000 0.061 0.000 1.096 526 I HN 0.384 nan 8.210 nan 0.000 0.443 527 K N 0.781 121.180 120.400 -0.002 0.000 2.137 527 K HA -0.055 4.264 4.320 -0.002 0.000 0.202 527 K C 1.257 177.869 176.600 0.020 0.000 1.052 527 K CA 0.381 56.675 56.287 0.011 0.000 0.961 527 K CB 0.330 32.825 32.500 -0.008 0.000 0.741 527 K HN 0.181 nan 8.250 nan 0.000 0.452 528 K N 0.114 120.520 120.400 0.009 0.000 2.545 528 K HA -0.076 4.243 4.320 -0.002 0.000 0.269 528 K C 1.049 177.677 176.600 0.047 0.000 1.071 528 K CA 0.581 56.881 56.287 0.022 0.000 0.919 528 K CB 0.286 32.793 32.500 0.012 0.000 1.169 528 K HN 0.106 nan 8.250 nan 0.000 0.493 529 E N -0.221 120.010 120.200 0.053 0.000 2.489 529 E HA 0.062 4.411 4.350 -0.002 0.000 0.208 529 E C -0.652 175.993 176.600 0.074 0.000 0.814 529 E CA 0.164 56.602 56.400 0.063 0.000 1.348 529 E CB 0.841 30.570 29.700 0.049 0.000 1.334 529 E HN 0.249 nan 8.360 nan 0.000 0.672 530 K N 1.611 122.057 120.400 0.076 0.000 2.764 530 K HA 0.310 4.629 4.320 -0.002 0.000 0.239 530 K C -1.392 175.276 176.600 0.113 0.000 1.048 530 K CA -0.309 56.033 56.287 0.092 0.000 1.057 530 K CB 2.412 34.954 32.500 0.070 0.000 1.251 530 K HN -0.116 nan 8.250 nan 0.000 0.524 531 V N 2.167 122.163 119.914 0.137 0.000 2.713 531 V HA 0.454 4.573 4.120 -0.002 0.000 0.307 531 V C -0.819 175.412 176.094 0.229 0.000 1.052 531 V CA -0.807 61.583 62.300 0.150 0.000 0.967 531 V CB 1.239 33.125 31.823 0.105 0.000 1.019 531 V HN 0.640 nan 8.190 nan 0.000 0.459 532 Y N 4.077 124.417 120.300 0.067 0.000 2.323 532 Y HA 0.676 5.225 4.550 -0.002 0.000 0.322 532 Y C -1.681 174.252 175.900 0.055 0.000 1.133 532 Y CA -0.834 57.304 58.100 0.063 0.000 1.093 532 Y CB 1.190 39.677 38.460 0.046 0.000 1.203 532 Y HN 0.501 nan 8.280 nan 0.000 0.427 533 L N 5.619 126.562 121.223 -0.466 0.000 2.331 533 L HA 0.989 5.328 4.340 -0.002 0.000 0.275 533 L C -0.286 176.222 176.870 -0.604 0.000 1.022 533 L CA -0.576 54.043 54.840 -0.368 0.000 0.812 533 L CB 1.816 43.792 42.059 -0.139 0.000 1.257 533 L HN 0.764 nan 8.230 nan 0.000 0.435 534 A N 0.850 123.480 122.820 -0.317 0.000 2.498 534 A HA 0.714 5.033 4.320 -0.002 0.000 0.298 534 A C -2.165 175.417 177.584 -0.004 0.000 1.075 534 A CA -0.512 51.416 52.037 -0.182 0.000 0.714 534 A CB 1.053 20.003 19.000 -0.084 0.000 1.299 534 A HN 0.677 nan 8.150 nan 0.000 0.407 535 W N 1.618 122.860 121.300 -0.097 0.000 2.627 535 W HA 0.676 5.335 4.660 -0.001 0.000 0.339 535 W C -1.554 174.951 176.519 -0.023 0.000 1.058 535 W CA -0.396 56.915 57.345 -0.057 0.000 1.223 535 W CB 1.768 31.191 29.460 -0.061 0.000 1.389 535 W HN 0.552 nan 8.180 nan 0.000 0.541 536 V N 6.599 125.830 119.914 -1.139 0.000 2.808 536 V HA 0.354 4.473 4.120 -0.002 0.000 0.308 536 V C -2.050 173.096 176.094 -1.579 0.000 1.099 536 V CA -2.030 59.634 62.300 -1.060 0.000 0.920 536 V CB 2.551 34.108 31.823 -0.443 0.000 1.014 536 V HN 0.429 nan 8.190 nan 0.000 0.425 537 P HA 0.144 nan 4.420 nan 0.000 0.264 537 P C -0.094 177.046 177.300 -0.266 0.000 1.236 537 P CA 0.361 63.048 63.100 -0.689 0.000 0.811 537 P CB 0.589 32.170 31.700 -0.198 0.000 0.840 538 A N 3.921 126.665 122.820 -0.127 0.000 2.429 538 A HA 0.052 4.371 4.320 -0.002 0.000 0.242 538 A C 0.950 178.684 177.584 0.250 0.000 1.088 538 A CA 0.035 52.130 52.037 0.097 0.000 0.784 538 A CB -0.835 18.310 19.000 0.241 0.000 1.038 538 A HN 0.789 nan 8.150 nan 0.000 0.501 539 H N -0.945 118.117 119.070 -0.014 0.000 3.179 539 H HA -0.122 4.433 4.556 -0.002 0.000 0.250 539 H C 0.237 175.564 175.328 -0.002 0.000 1.142 539 H CA 0.991 57.039 56.048 0.001 0.000 1.165 539 H CB -0.685 29.087 29.762 0.017 0.000 1.253 539 H HN 0.610 nan 8.280 nan 0.000 0.325 540 K N 0.459 120.910 120.400 0.085 0.000 2.358 540 K HA 0.161 4.480 4.320 -0.002 0.000 0.200 540 K C 1.162 177.770 176.600 0.014 0.000 1.030 540 K CA 0.764 57.076 56.287 0.042 0.000 1.097 540 K CB 0.924 33.437 32.500 0.021 0.000 0.862 540 K HN 0.520 nan 8.250 nan 0.000 0.534 541 G N 2.468 111.269 108.800 0.002 0.000 2.381 541 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.281 541 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.281 541 G C -0.244 174.649 174.900 -0.010 0.000 0.984 541 G CA -0.034 45.059 45.100 -0.012 0.000 1.339 541 G HN 0.280 nan 8.290 nan 0.000 0.485 542 I N 1.019 121.583 120.570 -0.010 0.000 2.468 542 I HA 0.555 4.724 4.170 -0.002 0.000 0.285 542 I C 1.238 177.371 176.117 0.027 0.000 1.039 542 I CA -0.063 61.237 61.300 -0.000 0.000 1.074 542 I CB 1.332 39.322 38.000 -0.016 0.000 1.228 542 I HN 0.983 nan 8.210 nan 0.000 0.436 543 G N 4.610 113.421 108.800 0.017 0.000 2.634 543 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.309 543 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.309 543 G C 0.963 175.815 174.900 -0.081 0.000 1.265 543 G CA 0.456 45.563 45.100 0.013 0.000 0.998 543 G HN 0.956 nan 8.290 nan 0.000 0.551 544 G N 0.193 108.856 108.800 -0.228 0.000 2.776 544 G HA2 0.016 3.975 3.960 -0.002 0.000 0.209 544 G HA3 0.016 3.975 3.960 -0.002 0.000 0.209 544 G C 1.327 176.150 174.900 -0.128 0.000 1.145 544 G CA 1.293 45.924 45.100 -0.782 0.000 0.791 544 G HN 0.752 nan 8.290 nan 0.000 0.530 545 N N 0.318 119.110 118.700 0.153 0.000 2.216 545 N HA -0.077 4.662 4.740 -0.002 0.000 0.183 545 N C 1.953 177.482 175.510 0.032 0.000 1.017 545 N CA 0.674 53.809 53.050 0.141 0.000 0.861 545 N CB 0.046 38.584 38.487 0.085 0.000 0.986 545 N HN 0.429 nan 8.380 nan 0.000 0.428 546 E N 0.482 120.674 120.200 -0.014 0.000 2.085 546 E HA -0.236 4.112 4.350 -0.002 0.000 0.194 546 E C 1.943 178.518 176.600 -0.041 0.000 0.994 546 E CA 1.073 57.450 56.400 -0.039 0.000 0.801 546 E CB 0.003 29.675 29.700 -0.046 0.000 0.743 546 E HN 0.317 nan 8.360 nan 0.000 0.453 547 Q N 0.142 119.910 119.800 -0.053 0.000 1.985 547 Q HA -0.182 4.157 4.340 -0.002 0.000 0.207 547 Q C 2.440 178.429 176.000 -0.017 0.000 0.996 547 Q CA 2.083 57.856 55.803 -0.049 0.000 0.851 547 Q CB -0.502 28.187 28.738 -0.082 0.000 0.921 547 Q HN 0.309 nan 8.270 nan 0.000 0.418 548 V N -0.497 119.428 119.914 0.018 0.000 2.490 548 V HA -0.231 3.887 4.120 -0.002 0.000 0.250 548 V C 1.768 177.872 176.094 0.016 0.000 1.061 548 V CA 1.876 64.200 62.300 0.040 0.000 1.064 548 V CB -0.874 31.010 31.823 0.102 0.000 0.670 548 V HN 0.257 nan 8.190 nan 0.000 0.461 549 D N 0.988 121.388 120.400 -0.000 0.000 2.106 549 D HA -0.187 4.452 4.640 -0.002 0.000 0.194 549 D C 2.176 178.452 176.300 -0.040 0.000 0.988 549 D CA 1.558 55.538 54.000 -0.033 0.000 0.845 549 D CB -0.187 40.563 40.800 -0.083 0.000 0.990 549 D HN 0.157 nan 8.370 nan 0.000 0.448 550 K N -0.174 120.197 120.400 -0.048 0.000 2.107 550 K HA -0.189 4.130 4.320 -0.002 0.000 0.211 550 K C 2.154 178.736 176.600 -0.029 0.000 1.049 550 K CA 0.612 56.874 56.287 -0.042 0.000 0.927 550 K CB -0.889 31.587 32.500 -0.040 0.000 0.714 550 K HN 0.256 nan 8.250 nan 0.000 0.452 551 L N 0.506 121.714 121.223 -0.025 0.000 2.056 551 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 551 L C 2.100 178.958 176.870 -0.020 0.000 1.078 551 L CA 1.365 56.191 54.840 -0.023 0.000 0.749 551 L CB -0.145 41.900 42.059 -0.025 0.000 0.901 551 L HN -0.119 nan 8.230 nan 0.000 0.433 552 V N -1.983 117.923 119.914 -0.012 0.000 2.992 552 V HA 0.029 4.148 4.120 -0.002 0.000 0.250 552 V C 1.555 177.650 176.094 0.001 0.000 1.090 552 V CA 0.912 63.210 62.300 -0.004 0.000 1.101 552 V CB -0.064 31.766 31.823 0.011 0.000 0.743 552 V HN 0.328 nan 8.190 nan 0.000 0.468 553 S N 1.549 117.246 115.700 -0.006 0.000 3.305 553 S HA 0.240 4.709 4.470 -0.002 0.000 0.248 553 S C 1.597 176.193 174.600 -0.008 0.000 1.288 553 S CA 0.524 58.720 58.200 -0.007 0.000 1.249 553 S CB -0.089 63.094 63.200 -0.030 0.000 1.116 553 S HN 0.550 nan 8.310 nan 0.000 0.465 554 A N 0.851 123.669 122.820 -0.004 0.000 2.167 554 A HA 0.259 4.578 4.320 -0.002 0.000 0.214 554 A C 2.003 179.588 177.584 0.001 0.000 1.151 554 A CA 0.924 52.959 52.037 -0.004 0.000 0.735 554 A CB -0.298 18.699 19.000 -0.005 0.000 0.802 554 A HN 0.604 nan 8.150 nan 0.000 0.467 555 G N -0.480 108.323 108.800 0.007 0.000 2.559 555 G HA2 0.280 4.239 3.960 -0.002 0.000 0.209 555 G HA3 0.280 4.239 3.960 -0.002 0.000 0.209 555 G C 0.907 175.816 174.900 0.014 0.000 1.151 555 G CA 0.218 45.325 45.100 0.011 0.000 0.824 555 G HN 0.382 nan 8.290 nan 0.000 0.543 556 I N -0.486 120.094 120.570 0.017 0.000 3.846 556 I HA 0.532 4.700 4.170 -0.002 0.000 0.233 556 I C 0.465 176.586 176.117 0.007 0.000 1.435 556 I CA -0.831 60.482 61.300 0.022 0.000 0.795 556 I CB 0.746 38.769 38.000 0.037 0.000 1.760 556 I HN -0.061 nan 8.210 nan 0.000 0.818 557 R N -0.274 120.228 120.500 0.004 0.000 2.764 557 R HA 0.461 4.800 4.340 -0.002 0.000 0.270 557 R C -1.323 174.959 176.300 -0.030 0.000 1.014 557 R CA -0.985 55.109 56.100 -0.009 0.000 0.904 557 R CB 1.823 32.125 30.300 0.002 0.000 1.236 557 R HN 0.431 nan 8.270 nan 0.000 0.466 558 K N 0.000 120.379 120.400 -0.035 0.000 2.780 558 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 558 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 558 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 558 K HN 0.000 nan 8.250 nan 0.000 0.543