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 2opq_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTEEKIKA LVEICTEMEK EGKISKIGPE DATA SEQUENCE NPYNTPVFAI XXXXXXXWRK LVDFRELNKR TQDFWEVQLG IPHPAGIKKK DATA SEQUENCE KSVTVLDVGD AYFSVPLDED FRKYTAFTIP SINNETPGIR YQYNVLPQGW DATA SEQUENCE KGSPAIFQSS MTKILEPFRK QNPDIVIYQY MDDLYVGSDL EIGQHRTKIE DATA SEQUENCE ELRQHLLRWG LTTPDKKHQK EPPFLWMGYE LHPDKWTVQP IVLPEKDSWT DATA SEQUENCE VNDIQKLVGK LNWASQIYPG IKVRQLXKLL RGTKALTEVI PLTEEAELEL DATA SEQUENCE AENREILKEP VHGVYYDPSK DLIAEIQKQG QGQWTYQIYQ EPFKNLKTGK DATA SEQUENCE YARMRGAHTN DVKQLTEAVQ KITTESIVIW GKTPKFKLPI QKETWETWWT DATA SEQUENCE EYWQATWIPE WEFVNTPPLV KLWYQLEKEP IVGAETFYVD XXXXXXXXXX DATA SEQUENCE XAGYVTNRGR QKVVTLTDTT NQKTELQAIY LALQDSGLEV NIVTDSQYAL DATA SEQUENCE GIIQAQPDQS ESELVNQIIE QLIKKEKVYL AWVP 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.534 177.300 0.389 0.000 1.155 4 P CA 0.000 63.258 63.100 0.263 0.000 0.800 4 P CB 0.000 31.826 31.700 0.209 0.000 0.726 5 I N -0.235 120.517 120.570 0.303 0.000 2.488 5 I HA 0.457 4.635 4.170 0.012 0.000 0.299 5 I C 0.314 176.498 176.117 0.112 0.000 0.984 5 I CA -0.899 60.506 61.300 0.175 0.000 1.250 5 I CB 1.095 39.141 38.000 0.076 0.000 1.389 5 I HN 0.115 nan 8.210 nan 0.000 0.488 6 E N 3.203 123.447 120.200 0.074 0.000 2.417 6 E HA 0.089 4.446 4.350 0.012 0.000 0.261 6 E C -0.470 176.160 176.600 0.050 0.000 1.000 6 E CA 0.251 56.685 56.400 0.057 0.000 0.919 6 E CB 0.866 30.588 29.700 0.038 0.000 0.955 6 E HN 0.539 nan 8.360 nan 0.000 0.455 7 T N 2.683 117.271 114.554 0.057 0.000 2.851 7 T HA 0.154 4.512 4.350 0.012 0.000 0.298 7 T C -0.007 174.724 174.700 0.052 0.000 0.977 7 T CA -0.377 61.758 62.100 0.058 0.000 1.126 7 T CB 0.603 69.510 68.868 0.065 0.000 0.916 7 T HN 0.091 nan 8.240 nan 0.000 0.529 8 V N 8.772 128.717 119.914 0.050 0.000 2.432 8 V HA 0.254 4.382 4.120 0.012 0.000 0.271 8 V C -1.675 174.464 176.094 0.074 0.000 1.046 8 V CA -1.753 60.579 62.300 0.054 0.000 0.945 8 V CB 1.022 32.873 31.823 0.045 0.000 0.992 8 V HN 0.741 nan 8.190 nan 0.000 0.471 9 P HA 0.212 nan 4.420 nan 0.000 0.276 9 P C -0.728 176.621 177.300 0.083 0.000 1.253 9 P CA 0.160 63.308 63.100 0.081 0.000 0.766 9 P CB 1.257 32.997 31.700 0.067 0.000 0.845 10 V N 4.375 124.329 119.914 0.066 0.000 2.994 10 V HA 0.588 4.716 4.120 0.012 0.000 0.318 10 V C 0.391 176.499 176.094 0.024 0.000 1.085 10 V CA -0.648 61.633 62.300 -0.031 0.000 0.998 10 V CB 2.069 33.698 31.823 -0.323 0.000 1.063 10 V HN 0.502 nan 8.190 nan 0.000 0.447 11 K N 1.206 121.590 120.400 -0.026 0.000 2.556 11 K HA 0.611 4.938 4.320 0.012 0.000 0.274 11 K C -1.633 175.034 176.600 0.111 0.000 0.966 11 K CA -0.843 55.519 56.287 0.124 0.000 0.865 11 K CB 2.589 35.123 32.500 0.056 0.000 1.444 11 K HN 0.410 nan 8.250 nan 0.000 0.433 12 L N 1.800 123.102 121.223 0.130 0.000 2.456 12 L HA 0.327 4.674 4.340 0.012 0.000 0.257 12 L C 0.590 177.449 176.870 -0.017 0.000 1.162 12 L CA -0.638 54.224 54.840 0.036 0.000 0.808 12 L CB 0.283 42.245 42.059 -0.162 0.000 1.136 12 L HN 0.350 nan 8.230 nan 0.000 0.466 13 K N 1.966 122.348 120.400 -0.031 0.000 2.494 13 K HA 0.055 4.382 4.320 0.012 0.000 0.273 13 K C -2.156 174.430 176.600 -0.023 0.000 0.970 13 K CA -1.154 55.109 56.287 -0.039 0.000 0.963 13 K CB -0.177 32.304 32.500 -0.032 0.000 0.913 13 K HN 0.370 nan 8.250 nan 0.000 0.502 14 P HA -0.140 nan 4.420 nan 0.000 0.262 14 P C 0.740 178.042 177.300 0.003 0.000 1.182 14 P CA 0.894 63.992 63.100 -0.004 0.000 0.761 14 P CB 0.699 32.396 31.700 -0.006 0.000 0.795 15 G N 3.124 111.931 108.800 0.013 0.000 2.708 15 G HA2 -0.326 3.641 3.960 0.012 0.000 0.229 15 G HA3 -0.326 3.641 3.960 0.012 0.000 0.229 15 G C 0.443 175.356 174.900 0.022 0.000 1.236 15 G CA 0.420 45.532 45.100 0.020 0.000 0.749 15 G HN 0.526 nan 8.290 nan 0.000 0.515 16 M N 1.277 120.884 119.600 0.011 0.000 2.245 16 M HA 0.411 4.898 4.480 0.012 0.000 0.312 16 M C 0.366 176.668 176.300 0.004 0.000 1.070 16 M CA 0.751 56.058 55.300 0.012 0.000 1.162 16 M CB 0.307 32.908 32.600 0.001 0.000 1.448 16 M HN 0.458 nan 8.290 nan 0.000 0.446 17 D N 0.222 120.639 120.400 0.028 0.000 2.450 17 D HA 0.530 5.177 4.640 0.012 0.000 0.238 17 D C -0.188 176.116 176.300 0.007 0.000 1.020 17 D CA -0.268 53.768 54.000 0.060 0.000 1.010 17 D CB 1.307 42.212 40.800 0.175 0.000 1.342 17 D HN 0.630 nan 8.370 nan 0.000 0.530 18 G N 0.556 109.338 108.800 -0.030 0.000 2.720 18 G HA2 0.268 4.235 3.960 0.012 0.000 0.237 18 G HA3 0.268 4.235 3.960 0.012 0.000 0.237 18 G C -2.146 172.866 174.900 0.187 0.000 1.239 18 G CA -0.728 44.240 45.100 -0.219 0.000 0.847 18 G HN 0.481 nan 8.290 nan 0.000 0.593 19 P HA 0.262 nan 4.420 nan 0.000 0.275 19 P C -0.780 176.687 177.300 0.277 0.000 1.228 19 P CA -0.189 63.034 63.100 0.204 0.000 0.786 19 P CB 1.244 33.039 31.700 0.159 0.000 0.927 20 K N 1.170 121.674 120.400 0.174 0.000 3.309 20 K HA 0.264 4.591 4.320 0.012 0.000 0.187 20 K C -0.604 176.035 176.600 0.065 0.000 1.085 20 K CA -0.435 55.922 56.287 0.117 0.000 0.867 20 K CB 1.191 33.740 32.500 0.082 0.000 0.846 20 K HN 0.213 nan 8.250 nan 0.000 0.522 21 V N 2.000 121.947 119.914 0.055 0.000 2.407 21 V HA 0.319 4.446 4.120 0.012 0.000 0.278 21 V C -0.446 175.629 176.094 -0.031 0.000 1.037 21 V CA -0.644 61.669 62.300 0.021 0.000 0.900 21 V CB 0.573 32.411 31.823 0.025 0.000 0.983 21 V HN 0.415 nan 8.190 nan 0.000 0.459 22 K N 4.658 125.042 120.400 -0.027 0.000 2.319 22 K HA 0.307 4.634 4.320 0.012 0.000 0.265 22 K C -0.142 176.365 176.600 -0.155 0.000 1.000 22 K CA -0.055 56.199 56.287 -0.055 0.000 0.943 22 K CB 0.359 32.855 32.500 -0.008 0.000 0.950 22 K HN 0.701 nan 8.250 nan 0.000 0.485 23 Q N 2.758 122.451 119.800 -0.179 0.000 2.296 23 Q HA 0.181 4.528 4.340 0.012 0.000 0.263 23 Q C -1.178 174.720 176.000 -0.170 0.000 1.026 23 Q CA -0.171 55.434 55.803 -0.329 0.000 0.912 23 Q CB 0.096 28.718 28.738 -0.193 0.000 1.198 23 Q HN 0.613 nan 8.270 nan 0.000 0.407 24 W N 3.667 125.000 121.300 0.055 0.000 2.042 24 W HA 0.455 5.123 4.660 0.012 0.000 0.358 24 W C -2.208 174.332 176.519 0.036 0.000 1.325 24 W CA -2.169 55.201 57.345 0.042 0.000 1.311 24 W CB -1.229 28.256 29.460 0.043 0.000 1.210 24 W HN 0.529 nan 8.180 nan 0.000 0.620 25 P HA 0.223 nan 4.420 nan 0.000 0.269 25 P C -0.687 176.744 177.300 0.218 0.000 1.215 25 P CA 0.007 63.227 63.100 0.200 0.000 0.780 25 P CB 0.503 32.280 31.700 0.129 0.000 0.898 26 L N 1.229 122.536 121.223 0.140 0.000 2.431 26 L HA 0.321 4.669 4.340 0.012 0.000 0.266 26 L C 0.020 176.925 176.870 0.058 0.000 0.978 26 L CA -0.772 54.134 54.840 0.110 0.000 0.822 26 L CB 2.240 44.362 42.059 0.106 0.000 1.310 26 L HN 0.241 nan 8.230 nan 0.000 0.409 27 T N 1.474 116.053 114.554 0.042 0.000 2.908 27 T HA -0.027 4.331 4.350 0.012 0.000 0.301 27 T C 1.090 175.804 174.700 0.024 0.000 1.019 27 T CA -0.325 61.799 62.100 0.039 0.000 1.152 27 T CB 0.785 69.687 68.868 0.058 0.000 0.966 27 T HN 0.499 nan 8.240 nan 0.000 0.540 28 E N 2.172 122.392 120.200 0.034 0.000 2.171 28 E HA -0.202 4.155 4.350 0.012 0.000 0.197 28 E C 2.015 178.631 176.600 0.027 0.000 0.997 28 E CA 1.127 57.543 56.400 0.028 0.000 0.810 28 E CB -0.130 29.590 29.700 0.033 0.000 0.738 28 E HN 0.880 nan 8.360 nan 0.000 0.467 29 E N 1.068 121.299 120.200 0.052 0.000 2.058 29 E HA -0.214 4.143 4.350 0.012 0.000 0.194 29 E C 1.775 178.366 176.600 -0.015 0.000 0.997 29 E CA 1.302 57.757 56.400 0.091 0.000 0.801 29 E CB 0.073 29.892 29.700 0.198 0.000 0.746 29 E HN 0.153 nan 8.360 nan 0.000 0.450 30 K N 0.234 120.560 120.400 -0.122 0.000 2.097 30 K HA -0.067 4.260 4.320 0.012 0.000 0.205 30 K C 2.309 178.788 176.600 -0.200 0.000 1.050 30 K CA 1.073 57.157 56.287 -0.340 0.000 0.938 30 K CB -0.080 32.237 32.500 -0.305 0.000 0.718 30 K HN 0.251 nan 8.250 nan 0.000 0.442 31 I N 1.696 122.218 120.570 -0.081 0.000 2.099 31 I HA -0.364 3.813 4.170 0.012 0.000 0.239 31 I C 2.194 178.285 176.117 -0.042 0.000 1.066 31 I CA 1.570 62.847 61.300 -0.038 0.000 1.324 31 I CB -0.382 37.617 38.000 -0.001 0.000 1.037 31 I HN 0.199 nan 8.210 nan 0.000 0.401 32 K N 0.943 121.328 120.400 -0.025 0.000 2.001 32 K HA -0.295 4.032 4.320 0.012 0.000 0.223 32 K C 2.196 178.780 176.600 -0.026 0.000 1.055 32 K CA 2.137 58.421 56.287 -0.005 0.000 0.965 32 K CB -0.617 31.898 32.500 0.025 0.000 0.730 32 K HN 0.378 nan 8.250 nan 0.000 0.449 33 A N 1.472 124.250 122.820 -0.069 0.000 1.927 33 A HA -0.197 4.130 4.320 0.012 0.000 0.220 33 A C 2.225 179.740 177.584 -0.116 0.000 1.185 33 A CA 1.633 53.609 52.037 -0.101 0.000 0.639 33 A CB -0.758 18.047 19.000 -0.325 0.000 0.820 33 A HN 0.248 nan 8.150 nan 0.000 0.451 34 L N -0.724 120.413 121.223 -0.145 0.000 2.056 34 L HA -0.134 4.213 4.340 0.012 0.000 0.207 34 L C 2.476 179.318 176.870 -0.046 0.000 1.078 34 L CA 0.984 55.759 54.840 -0.107 0.000 0.749 34 L CB -0.484 41.519 42.059 -0.094 0.000 0.901 34 L HN 0.262 nan 8.230 nan 0.000 0.433 35 V N -0.170 119.740 119.914 -0.007 0.000 2.594 35 V HA -0.255 3.873 4.120 0.012 0.000 0.253 35 V C 2.288 178.391 176.094 0.015 0.000 1.069 35 V CA 1.598 63.921 62.300 0.039 0.000 1.082 35 V CB -0.494 31.357 31.823 0.047 0.000 0.680 35 V HN 0.470 nan 8.190 nan 0.000 0.469 36 E N -0.056 120.141 120.200 -0.004 0.000 2.028 36 E HA -0.142 4.215 4.350 0.012 0.000 0.190 36 E C 2.310 178.892 176.600 -0.030 0.000 0.984 36 E CA 1.266 57.664 56.400 -0.003 0.000 0.800 36 E CB -0.131 29.576 29.700 0.012 0.000 0.758 36 E HN 0.397 nan 8.360 nan 0.000 0.448 37 I N 1.358 121.901 120.570 -0.046 0.000 2.118 37 I HA -0.340 3.837 4.170 0.012 0.000 0.241 37 I C 2.588 178.624 176.117 -0.135 0.000 1.070 37 I CA 1.239 62.495 61.300 -0.075 0.000 1.327 37 I CB -1.514 36.436 38.000 -0.083 0.000 1.034 37 I HN 0.282 nan 8.210 nan 0.000 0.405 38 C N 0.343 119.540 119.300 -0.172 0.000 2.429 38 C HA -0.136 4.331 4.460 0.012 0.000 0.277 38 C C 3.046 177.886 174.990 -0.249 0.000 1.262 38 C CA 1.330 60.150 59.018 -0.331 0.000 1.733 38 C CB -1.168 26.287 27.740 -0.474 0.000 2.010 38 C HN 0.545 nan 8.230 nan 0.000 0.483 39 T N 0.191 114.700 114.554 -0.075 0.000 2.788 39 T HA -0.158 4.199 4.350 0.012 0.000 0.268 39 T C 1.897 176.571 174.700 -0.043 0.000 1.044 39 T CA 1.345 63.443 62.100 -0.003 0.000 1.139 39 T CB -0.279 68.606 68.868 0.029 0.000 0.867 39 T HN 0.501 nan 8.240 nan 0.000 0.454 40 E N 1.111 121.272 120.200 -0.064 0.000 2.031 40 E HA -0.046 4.311 4.350 0.012 0.000 0.193 40 E C 2.205 178.742 176.600 -0.106 0.000 0.994 40 E CA 1.151 57.512 56.400 -0.066 0.000 0.800 40 E CB -0.356 29.308 29.700 -0.059 0.000 0.752 40 E HN 0.515 nan 8.360 nan 0.000 0.447 41 M N 0.161 119.658 119.600 -0.170 0.000 2.267 41 M HA -0.185 4.302 4.480 0.012 0.000 0.263 41 M C 2.210 178.393 176.300 -0.195 0.000 1.063 41 M CA 1.393 56.550 55.300 -0.239 0.000 1.090 41 M CB -0.271 32.121 32.600 -0.345 0.000 1.392 41 M HN 0.102 nan 8.290 nan 0.000 0.422 42 E N 0.723 120.834 120.200 -0.148 0.000 2.112 42 E HA -0.164 4.194 4.350 0.012 0.000 0.190 42 E C 1.981 178.559 176.600 -0.037 0.000 0.979 42 E CA 0.849 57.211 56.400 -0.063 0.000 0.814 42 E CB 0.186 29.916 29.700 0.049 0.000 0.762 42 E HN 0.375 nan 8.360 nan 0.000 0.460 43 K N 0.593 120.969 120.400 -0.039 0.000 2.002 43 K HA -0.189 4.138 4.320 0.012 0.000 0.209 43 K C 1.971 178.551 176.600 -0.033 0.000 1.048 43 K CA 1.719 57.990 56.287 -0.026 0.000 0.930 43 K CB 0.042 32.529 32.500 -0.023 0.000 0.714 43 K HN -0.005 nan 8.250 nan 0.000 0.438 44 E N -1.204 118.965 120.200 -0.051 0.000 2.267 44 E HA -0.112 4.245 4.350 0.012 0.000 0.197 44 E C 0.976 177.552 176.600 -0.040 0.000 0.998 44 E CA 1.214 57.586 56.400 -0.047 0.000 0.830 44 E CB 0.071 29.726 29.700 -0.075 0.000 0.751 44 E HN 0.633 nan 8.360 nan 0.000 0.491 45 G N -0.179 108.590 108.800 -0.051 0.000 2.176 45 G HA2 -0.346 3.621 3.960 0.012 0.000 0.232 45 G HA3 -0.346 3.621 3.960 0.012 0.000 0.232 45 G C 0.907 175.782 174.900 -0.042 0.000 0.986 45 G CA 0.466 45.547 45.100 -0.033 0.000 0.643 45 G HN 0.264 nan 8.290 nan 0.000 0.522 46 K N 0.085 120.431 120.400 -0.089 0.000 2.152 46 K HA 0.076 4.403 4.320 0.012 0.000 0.206 46 K C 1.553 178.086 176.600 -0.113 0.000 1.048 46 K CA 1.591 57.821 56.287 -0.096 0.000 0.933 46 K CB -0.063 32.291 32.500 -0.244 0.000 0.721 46 K HN 0.836 nan 8.250 nan 0.000 0.447 47 I N -3.534 116.933 120.570 -0.173 0.000 3.239 47 I HA 0.432 4.609 4.170 0.012 0.000 0.314 47 I C -0.986 175.106 176.117 -0.041 0.000 1.126 47 I CA -1.102 60.094 61.300 -0.173 0.000 0.973 47 I CB 2.545 40.345 38.000 -0.334 0.000 1.252 47 I HN -0.325 nan 8.210 nan 0.000 0.463 48 S N 0.942 116.658 115.700 0.026 0.000 2.543 48 S HA 0.377 4.855 4.470 0.012 0.000 0.271 48 S C -1.024 173.587 174.600 0.018 0.000 1.148 48 S CA -0.936 57.292 58.200 0.046 0.000 0.914 48 S CB 1.895 65.092 63.200 -0.006 0.000 1.096 48 S HN 0.512 nan 8.310 nan 0.000 0.471 49 K N 2.410 122.768 120.400 -0.069 0.000 2.401 49 K HA 0.334 4.661 4.320 0.012 0.000 0.278 49 K C 0.036 176.512 176.600 -0.208 0.000 1.018 49 K CA 0.154 56.263 56.287 -0.296 0.000 0.981 49 K CB 0.144 32.442 32.500 -0.336 0.000 0.933 49 K HN 0.627 nan 8.250 nan 0.000 0.477 50 I N -1.704 118.722 120.570 -0.241 0.000 2.846 50 I HA 0.513 4.690 4.170 0.012 0.000 0.307 50 I C 0.356 176.375 176.117 -0.162 0.000 1.053 50 I CA -1.172 60.027 61.300 -0.169 0.000 1.050 50 I CB 1.743 39.655 38.000 -0.145 0.000 1.239 50 I HN 0.511 nan 8.210 nan 0.000 0.439 51 G N 2.750 111.476 108.800 -0.122 0.000 2.554 51 G HA2 0.330 4.297 3.960 0.012 0.000 0.238 51 G HA3 0.330 4.297 3.960 0.012 0.000 0.238 51 G C -2.048 172.785 174.900 -0.111 0.000 1.259 51 G CA -1.022 44.013 45.100 -0.109 0.000 0.843 51 G HN 0.622 nan 8.290 nan 0.000 0.582 52 P HA 0.011 nan 4.420 nan 0.000 0.239 52 P C 1.143 178.386 177.300 -0.096 0.000 1.184 52 P CA 0.787 63.826 63.100 -0.100 0.000 0.760 52 P CB 0.248 31.895 31.700 -0.089 0.000 0.884 53 E N -0.636 119.508 120.200 -0.093 0.000 2.371 53 E HA -0.112 4.245 4.350 0.012 0.000 0.194 53 E C 0.675 177.204 176.600 -0.117 0.000 1.012 53 E CA 0.115 56.459 56.400 -0.094 0.000 0.860 53 E CB -0.946 28.707 29.700 -0.078 0.000 0.811 53 E HN 0.156 nan 8.360 nan 0.000 0.502 54 N N 2.368 121.001 118.700 -0.112 0.000 2.406 54 N HA 0.031 4.779 4.740 0.012 0.000 0.265 54 N C -1.646 173.757 175.510 -0.178 0.000 1.203 54 N CA -1.276 51.705 53.050 -0.116 0.000 0.945 54 N CB 0.800 39.250 38.487 -0.061 0.000 1.165 54 N HN -0.034 nan 8.380 nan 0.000 0.485 55 P HA -0.005 nan 4.420 nan 0.000 0.255 55 P C -0.924 176.121 177.300 -0.425 0.000 1.301 55 P CA 0.331 63.187 63.100 -0.406 0.000 0.817 55 P CB -0.029 31.374 31.700 -0.495 0.000 1.259 56 Y N 0.682 120.968 120.300 -0.023 0.000 2.453 56 Y HA 0.586 5.143 4.550 0.012 0.000 0.326 56 Y C 0.838 176.742 175.900 0.007 0.000 1.186 56 Y CA -0.719 57.389 58.100 0.012 0.000 1.200 56 Y CB 0.915 39.395 38.460 0.034 0.000 1.247 56 Y HN -0.131 nan 8.280 nan 0.000 0.482 57 N N -0.897 117.928 118.700 0.208 0.000 2.647 57 N HA 0.407 5.154 4.740 0.012 0.000 0.259 57 N C -2.024 173.538 175.510 0.087 0.000 1.098 57 N CA -0.431 52.688 53.050 0.116 0.000 0.984 57 N CB 1.546 40.056 38.487 0.038 0.000 1.683 57 N HN 0.551 nan 8.380 nan 0.000 0.501 58 T N 2.980 117.572 114.554 0.064 0.000 2.848 58 T HA 0.552 4.909 4.350 0.012 0.000 0.285 58 T C -2.753 171.823 174.700 -0.207 0.000 0.995 58 T CA -0.984 61.086 62.100 -0.050 0.000 0.970 58 T CB 1.935 70.780 68.868 -0.039 0.000 0.976 58 T HN 0.299 nan 8.240 nan 0.000 0.441 59 P HA 0.335 nan 4.420 nan 0.000 0.269 59 P C -1.125 175.856 177.300 -0.532 0.000 1.215 59 P CA -0.399 62.259 63.100 -0.736 0.000 0.780 59 P CB 0.540 31.368 31.700 -1.453 0.000 0.898 60 V N 2.516 122.161 119.914 -0.450 0.000 2.733 60 V HA 0.578 4.705 4.120 0.012 0.000 0.306 60 V C -0.424 175.741 176.094 0.117 0.000 1.084 60 V CA -0.456 61.682 62.300 -0.270 0.000 0.905 60 V CB 1.234 32.883 31.823 -0.289 0.000 1.010 60 V HN 0.500 nan 8.190 nan 0.000 0.424 61 F N 1.791 121.871 119.950 0.217 0.000 2.691 61 F HA 1.052 5.586 4.527 0.012 0.000 0.334 61 F C -0.108 175.720 175.800 0.047 0.000 1.107 61 F CA -1.507 56.647 58.000 0.258 0.000 0.991 61 F CB 1.506 40.716 39.000 0.350 0.000 1.400 61 F HN 0.634 nan 8.300 nan 0.000 0.503 62 A N 1.009 124.025 122.820 0.326 0.000 2.401 62 A HA 0.847 5.174 4.320 0.012 0.000 0.310 62 A C -1.376 176.388 177.584 0.302 0.000 1.075 62 A CA -0.600 51.487 52.037 0.082 0.000 0.746 62 A CB 1.081 19.854 19.000 -0.379 0.000 1.277 62 A HN 0.626 nan 8.150 nan 0.000 0.425 72 R N 2.014 122.693 120.500 0.299 0.000 2.346 72 R HA 0.465 4.812 4.340 0.012 0.000 0.311 72 R C -0.189 176.144 176.300 0.054 0.000 0.983 72 R CA -0.554 55.633 56.100 0.146 0.000 0.880 72 R CB 1.500 31.886 30.300 0.142 0.000 1.100 72 R HN 0.161 nan 8.270 nan 0.000 0.453 73 K N 4.206 124.600 120.400 -0.009 0.000 2.312 73 K HA 0.171 4.498 4.320 0.012 0.000 0.287 73 K C -1.252 175.262 176.600 -0.145 0.000 1.062 73 K CA -0.450 55.773 56.287 -0.108 0.000 0.934 73 K CB 0.604 33.022 32.500 -0.137 0.000 1.027 73 K HN 0.239 nan 8.250 nan 0.000 0.478 74 L N 5.992 127.029 121.223 -0.310 0.000 2.343 74 L HA 0.364 4.712 4.340 0.012 0.000 0.278 74 L C -1.436 175.007 176.870 -0.710 0.000 0.996 74 L CA -0.630 53.920 54.840 -0.483 0.000 0.831 74 L CB 1.800 43.471 42.059 -0.646 0.000 1.232 74 L HN 0.354 nan 8.230 nan 0.000 0.413 75 V N 3.513 123.128 119.914 -0.498 0.000 2.417 75 V HA 0.341 4.468 4.120 0.012 0.000 0.291 75 V C -0.410 175.332 176.094 -0.585 0.000 1.024 75 V CA -0.786 61.135 62.300 -0.632 0.000 0.861 75 V CB 1.559 32.914 31.823 -0.779 0.000 0.985 75 V HN 0.642 nan 8.190 nan 0.000 0.436 76 D N 3.376 123.523 120.400 -0.421 0.000 2.402 76 D HA 0.243 4.890 4.640 0.012 0.000 0.235 76 D C 0.311 176.496 176.300 -0.192 0.000 1.226 76 D CA 0.048 53.978 54.000 -0.116 0.000 0.918 76 D CB 0.168 41.093 40.800 0.209 0.000 1.043 76 D HN 0.463 nan 8.370 nan 0.000 0.506 77 F N 2.070 122.090 119.950 0.118 0.000 2.732 77 F HA 0.115 4.649 4.527 0.012 0.000 0.303 77 F C 2.100 178.005 175.800 0.175 0.000 1.110 77 F CA -0.368 57.725 58.000 0.156 0.000 1.355 77 F CB 0.214 39.342 39.000 0.213 0.000 1.081 77 F HN 0.320 nan 8.300 nan 0.000 0.565 78 R N -0.063 120.605 120.500 0.280 0.000 2.127 78 R HA -0.196 4.151 4.340 0.012 0.000 0.238 78 R C 1.697 178.116 176.300 0.199 0.000 1.134 78 R CA 1.568 57.800 56.100 0.221 0.000 0.975 78 R CB -0.536 29.868 30.300 0.173 0.000 0.865 78 R HN 0.183 nan 8.270 nan 0.000 0.447 79 E N 1.528 121.844 120.200 0.193 0.000 2.047 79 E HA -0.146 4.212 4.350 0.012 0.000 0.191 79 E C 1.831 178.542 176.600 0.186 0.000 0.987 79 E CA 0.824 57.321 56.400 0.162 0.000 0.799 79 E CB -0.225 29.558 29.700 0.139 0.000 0.752 79 E HN 0.261 nan 8.360 nan 0.000 0.449 80 L N 1.103 122.481 121.223 0.258 0.000 2.012 80 L HA -0.188 4.159 4.340 0.012 0.000 0.210 80 L C 1.611 178.678 176.870 0.327 0.000 1.073 80 L CA 1.997 57.016 54.840 0.298 0.000 0.748 80 L CB -0.998 41.316 42.059 0.424 0.000 0.891 80 L HN 0.121 nan 8.230 nan 0.000 0.431 81 N N 0.089 118.993 118.700 0.340 0.000 2.094 81 N HA -0.222 4.525 4.740 0.012 0.000 0.191 81 N C 1.797 177.384 175.510 0.127 0.000 1.023 81 N CA 1.532 54.714 53.050 0.219 0.000 0.857 81 N CB -0.290 38.297 38.487 0.168 0.000 1.013 81 N HN 0.387 nan 8.380 nan 0.000 0.426 82 K N 0.164 120.638 120.400 0.124 0.000 2.280 82 K HA 0.023 4.350 4.320 0.012 0.000 0.202 82 K C 1.091 177.728 176.600 0.063 0.000 1.047 82 K CA 0.889 57.223 56.287 0.078 0.000 0.942 82 K CB 0.137 32.686 32.500 0.082 0.000 0.739 82 K HN 0.214 nan 8.250 nan 0.000 0.457 83 R N -0.486 120.068 120.500 0.089 0.000 2.468 83 R HA 0.138 4.486 4.340 0.012 0.000 0.280 83 R C -0.250 176.092 176.300 0.071 0.000 0.963 83 R CA -0.018 56.115 56.100 0.056 0.000 1.083 83 R CB 1.015 31.338 30.300 0.039 0.000 1.200 83 R HN -0.109 nan 8.270 nan 0.000 0.541 84 T N 2.039 116.660 114.554 0.112 0.000 2.867 84 T HA 0.121 4.478 4.350 0.012 0.000 0.282 84 T C -0.078 174.557 174.700 -0.108 0.000 1.000 84 T CA -0.738 61.436 62.100 0.125 0.000 1.042 84 T CB 1.529 70.571 68.868 0.290 0.000 0.973 84 T HN 0.237 nan 8.240 nan 0.000 0.465 85 Q N 2.091 121.745 119.800 -0.243 0.000 2.469 85 Q HA 0.085 4.432 4.340 0.012 0.000 0.279 85 Q C -0.805 174.787 176.000 -0.680 0.000 1.097 85 Q CA -0.186 55.368 55.803 -0.416 0.000 0.951 85 Q CB 0.376 28.839 28.738 -0.458 0.000 1.297 85 Q HN 0.385 nan 8.270 nan 0.000 0.465 86 D N 0.883 120.989 120.400 -0.490 0.000 2.302 86 D HA 0.292 4.939 4.640 0.012 0.000 0.248 86 D C -0.809 175.153 176.300 -0.563 0.000 1.094 86 D CA 0.045 53.803 54.000 -0.404 0.000 0.897 86 D CB 0.478 41.169 40.800 -0.181 0.000 1.200 86 D HN 0.357 nan 8.370 nan 0.000 0.429 87 F N 0.036 119.924 119.950 -0.103 0.000 2.572 87 F HA 0.305 4.839 4.527 0.012 0.000 0.342 87 F C 0.545 176.370 175.800 0.042 0.000 1.064 87 F CA -1.206 56.760 58.000 -0.056 0.000 1.008 87 F CB 0.848 39.761 39.000 -0.145 0.000 1.303 87 F HN 0.258 nan 8.300 nan 0.000 0.492 88 W N 3.398 124.776 121.300 0.129 0.000 2.381 88 W HA 0.148 4.815 4.660 0.012 0.000 0.321 88 W C -0.132 176.405 176.519 0.031 0.000 1.407 88 W CA -0.817 56.554 57.345 0.043 0.000 1.274 88 W CB 0.483 29.956 29.460 0.021 0.000 1.310 88 W HN 0.695 nan 8.180 nan 0.000 0.551 89 E N 2.449 122.129 120.200 -0.867 0.000 3.056 89 E HA -0.180 4.177 4.350 0.012 0.000 0.264 89 E C 0.491 176.763 176.600 -0.548 0.000 0.899 89 E CA 0.133 56.095 56.400 -0.730 0.000 0.966 89 E CB 0.399 29.556 29.700 -0.904 0.000 0.913 89 E HN 0.328 nan 8.360 nan 0.000 0.522 90 V N 2.584 122.328 119.914 -0.283 0.000 2.626 90 V HA -0.208 3.920 4.120 0.012 0.000 0.252 90 V C 1.084 177.100 176.094 -0.129 0.000 1.067 90 V CA 1.912 64.108 62.300 -0.173 0.000 1.081 90 V CB -1.334 30.422 31.823 -0.112 0.000 0.686 90 V HN 0.919 nan 8.190 nan 0.000 0.468 91 Q N -1.280 118.433 119.800 -0.145 0.000 2.857 91 Q HA 0.195 4.543 4.340 0.012 0.000 0.214 91 Q C -1.094 174.870 176.000 -0.061 0.000 0.912 91 Q CA -0.269 55.498 55.803 -0.060 0.000 1.183 91 Q CB 0.801 29.569 28.738 0.048 0.000 1.689 91 Q HN 0.236 nan 8.270 nan 0.000 0.565 92 L N 2.156 123.340 121.223 -0.065 0.000 2.040 92 L HA 0.452 4.799 4.340 0.012 0.000 0.208 92 L C 1.193 178.063 176.870 -0.000 0.000 1.186 92 L CA 1.001 55.812 54.840 -0.048 0.000 1.017 92 L CB -0.260 41.771 42.059 -0.047 0.000 1.011 92 L HN 0.772 nan 8.230 nan 0.000 0.561 93 G N -0.147 108.661 108.800 0.014 0.000 2.539 93 G HA2 0.440 4.407 3.960 0.012 0.000 0.258 93 G HA3 0.440 4.407 3.960 0.012 0.000 0.258 93 G C -0.651 174.285 174.900 0.059 0.000 1.202 93 G CA -0.429 44.687 45.100 0.026 0.000 0.851 93 G HN 0.400 nan 8.290 nan 0.000 0.556 94 I N -0.847 119.757 120.570 0.056 0.000 2.693 94 I HA 0.595 4.772 4.170 0.012 0.000 0.303 94 I C -2.011 174.160 176.117 0.090 0.000 1.025 94 I CA -2.522 58.848 61.300 0.117 0.000 1.086 94 I CB 2.099 40.125 38.000 0.043 0.000 1.268 94 I HN 0.306 nan 8.210 nan 0.000 0.440 95 P HA 0.091 nan 4.420 nan 0.000 0.272 95 P C -1.253 176.038 177.300 -0.016 0.000 1.240 95 P CA 0.177 63.196 63.100 -0.135 0.000 0.791 95 P CB 0.572 32.001 31.700 -0.452 0.000 0.978 96 H N 1.082 119.982 119.070 -0.282 0.000 2.547 96 H HA 0.252 4.815 4.556 0.012 0.000 0.342 96 H C -1.971 173.014 175.328 -0.572 0.000 1.048 96 H CA -2.145 53.683 56.048 -0.367 0.000 1.204 96 H CB 1.688 31.236 29.762 -0.357 0.000 1.493 96 H HN 0.071 nan 8.280 nan 0.000 0.511 97 P HA -0.299 nan 4.420 nan 0.000 0.226 97 P C 1.188 178.212 177.300 -0.459 0.000 1.154 97 P CA 3.043 65.699 63.100 -0.740 0.000 0.918 97 P CB -0.016 30.746 31.700 -1.563 0.000 0.790 98 A N -1.178 121.403 122.820 -0.397 0.000 2.084 98 A HA -0.122 4.205 4.320 0.012 0.000 0.221 98 A C 2.351 180.049 177.584 0.190 0.000 1.161 98 A CA 2.107 54.138 52.037 -0.009 0.000 0.653 98 A CB -1.580 17.459 19.000 0.064 0.000 0.802 98 A HN 0.373 nan 8.150 nan 0.000 0.457 99 G N -0.368 108.329 108.800 -0.173 0.000 2.595 99 G HA2 0.277 4.244 3.960 0.012 0.000 0.213 99 G HA3 0.277 4.244 3.960 0.012 0.000 0.213 99 G C 0.872 175.768 174.900 -0.007 0.000 1.141 99 G CA 0.418 45.348 45.100 -0.283 0.000 0.806 99 G HN 0.705 nan 8.290 nan 0.000 0.530 100 I N -1.274 119.256 120.570 -0.067 0.000 3.138 100 I HA 0.588 4.765 4.170 0.012 0.000 0.288 100 I C -0.512 175.620 176.117 0.024 0.000 1.148 100 I CA -0.757 60.473 61.300 -0.117 0.000 1.315 100 I CB 0.930 38.701 38.000 -0.383 0.000 1.426 100 I HN -0.264 nan 8.210 nan 0.000 0.615 101 K N 2.347 122.694 120.400 -0.088 0.000 2.123 101 K HA 0.386 4.713 4.320 0.012 0.000 0.248 101 K C -0.598 175.923 176.600 -0.131 0.000 0.969 101 K CA -0.842 55.438 56.287 -0.012 0.000 0.882 101 K CB 0.890 33.386 32.500 -0.006 0.000 1.080 101 K HN 0.490 nan 8.250 nan 0.000 0.441 102 K N 1.799 122.242 120.400 0.071 0.000 2.326 102 K HA 0.082 4.410 4.320 0.012 0.000 0.275 102 K C -0.623 175.995 176.600 0.031 0.000 1.018 102 K CA 0.120 56.495 56.287 0.148 0.000 0.962 102 K CB 0.447 33.075 32.500 0.214 0.000 0.953 102 K HN 0.290 nan 8.250 nan 0.000 0.475 103 K N 3.484 123.904 120.400 0.033 0.000 2.464 103 K HA 0.112 4.439 4.320 0.012 0.000 0.253 103 K C 0.087 176.710 176.600 0.037 0.000 0.933 103 K CA -0.605 55.694 56.287 0.020 0.000 0.801 103 K CB 1.834 34.331 32.500 -0.006 0.000 1.271 103 K HN 0.573 nan 8.250 nan 0.000 0.430 104 K N 0.502 120.909 120.400 0.012 0.000 2.103 104 K HA 0.023 4.350 4.320 0.012 0.000 0.204 104 K C -0.175 176.376 176.600 -0.082 0.000 1.052 104 K CA 1.053 57.331 56.287 -0.014 0.000 0.945 104 K CB 0.334 32.826 32.500 -0.014 0.000 0.722 104 K HN 0.521 nan 8.250 nan 0.000 0.443 105 S N 0.026 115.622 115.700 -0.175 0.000 2.548 105 S HA 0.473 4.950 4.470 0.012 0.000 0.276 105 S C -1.251 173.243 174.600 -0.177 0.000 1.129 105 S CA -1.021 56.945 58.200 -0.391 0.000 0.931 105 S CB 2.576 65.059 63.200 -1.196 0.000 1.068 105 S HN -0.073 nan 8.310 nan 0.000 0.480 106 V N 2.194 122.141 119.914 0.055 0.000 2.577 106 V HA 0.648 4.775 4.120 0.012 0.000 0.303 106 V C -0.574 175.758 176.094 0.397 0.000 1.042 106 V CA -0.395 62.064 62.300 0.265 0.000 0.872 106 V CB 2.143 34.164 31.823 0.331 0.000 0.998 106 V HN 0.991 nan 8.190 nan 0.000 0.423 107 T N 3.759 118.499 114.554 0.311 0.000 2.824 107 T HA 0.516 4.873 4.350 0.012 0.000 0.282 107 T C -0.760 173.920 174.700 -0.034 0.000 0.993 107 T CA -0.393 61.857 62.100 0.251 0.000 0.967 107 T CB 1.945 70.961 68.868 0.245 0.000 0.960 107 T HN 0.485 nan 8.240 nan 0.000 0.441 108 V N 4.952 124.784 119.914 -0.137 0.000 2.394 108 V HA 0.627 4.754 4.120 0.012 0.000 0.282 108 V C -1.285 174.678 176.094 -0.218 0.000 1.031 108 V CA -0.755 61.247 62.300 -0.498 0.000 0.881 108 V CB 0.960 32.281 31.823 -0.836 0.000 0.982 108 V HN 0.649 nan 8.190 nan 0.000 0.451 109 L N 6.054 127.148 121.223 -0.214 0.000 2.298 109 L HA 0.567 4.914 4.340 0.012 0.000 0.284 109 L C -0.142 176.676 176.870 -0.086 0.000 1.013 109 L CA -0.080 54.700 54.840 -0.100 0.000 0.824 109 L CB 1.310 43.327 42.059 -0.071 0.000 1.221 109 L HN 0.685 nan 8.230 nan 0.000 0.418 110 D N 1.846 122.213 120.400 -0.055 0.000 2.341 110 D HA 0.333 4.980 4.640 0.012 0.000 0.245 110 D C -0.616 175.662 176.300 -0.036 0.000 1.106 110 D CA 0.119 54.091 54.000 -0.046 0.000 0.905 110 D CB 1.363 42.143 40.800 -0.033 0.000 1.202 110 D HN 0.193 nan 8.370 nan 0.000 0.426 111 V N 3.129 123.017 119.914 -0.043 0.000 2.266 111 V HA 0.432 4.559 4.120 0.012 0.000 0.266 111 V C 0.978 177.009 176.094 -0.106 0.000 1.036 111 V CA -1.000 61.279 62.300 -0.035 0.000 0.828 111 V CB 0.846 32.693 31.823 0.040 0.000 1.081 111 V HN 0.618 nan 8.190 nan 0.000 0.449 112 G N 1.657 110.404 108.800 -0.089 0.000 2.414 112 G HA2 0.280 4.247 3.960 0.012 0.000 0.236 112 G HA3 0.280 4.247 3.960 0.012 0.000 0.236 112 G C 0.143 174.958 174.900 -0.142 0.000 1.293 112 G CA -0.004 45.024 45.100 -0.120 0.000 0.869 112 G HN 0.800 nan 8.290 nan 0.000 0.556 113 D N 0.387 120.645 120.400 -0.237 0.000 2.802 113 D HA -0.217 4.430 4.640 0.012 0.000 0.229 113 D C 1.388 177.544 176.300 -0.240 0.000 1.203 113 D CA 0.905 54.736 54.000 -0.282 0.000 0.712 113 D CB -1.096 39.708 40.800 0.007 0.000 0.973 113 D HN 0.649 nan 8.370 nan 0.000 0.407 114 A N 0.513 123.053 122.820 -0.467 0.000 1.832 114 A HA -0.166 4.162 4.320 0.012 0.000 0.214 114 A C 1.952 179.395 177.584 -0.234 0.000 1.200 114 A CA 1.210 52.933 52.037 -0.523 0.000 0.610 114 A CB -0.743 17.451 19.000 -1.344 0.000 0.842 114 A HN 0.578 nan 8.150 nan 0.000 0.444 115 Y N -1.222 118.794 120.300 -0.473 0.000 2.193 115 Y HA -0.274 4.284 4.550 0.012 0.000 0.285 115 Y C 2.373 178.345 175.900 0.120 0.000 1.166 115 Y CA 0.877 58.873 58.100 -0.172 0.000 1.181 115 Y CB -0.554 37.787 38.460 -0.197 0.000 0.976 115 Y HN 0.320 nan 8.280 nan 0.000 0.520 116 F N -0.208 119.810 119.950 0.113 0.000 2.333 116 F HA -0.202 4.333 4.527 0.012 0.000 0.300 116 F C 1.810 177.670 175.800 0.101 0.000 1.083 116 F CA 0.399 58.463 58.000 0.105 0.000 1.395 116 F CB -0.116 38.917 39.000 0.055 0.000 1.056 116 F HN -0.032 nan 8.300 nan 0.000 0.529 117 S N -0.206 115.664 115.700 0.284 0.000 2.660 117 S HA 0.184 4.662 4.470 0.012 0.000 0.227 117 S C 0.039 174.768 174.600 0.214 0.000 0.948 117 S CA -0.026 58.305 58.200 0.219 0.000 0.948 117 S CB 0.144 63.460 63.200 0.193 0.000 0.779 117 S HN -0.084 nan 8.310 nan 0.000 0.487 118 V N 2.908 122.953 119.914 0.218 0.000 2.525 118 V HA 0.359 4.487 4.120 0.012 0.000 0.299 118 V C -2.613 173.571 176.094 0.151 0.000 1.034 118 V CA -2.312 60.098 62.300 0.183 0.000 0.863 118 V CB 1.806 33.747 31.823 0.197 0.000 0.999 118 V HN 0.025 nan 8.190 nan 0.000 0.423 119 P HA 0.077 nan 4.420 nan 0.000 0.271 119 P C -0.943 176.410 177.300 0.089 0.000 1.228 119 P CA -0.016 63.148 63.100 0.106 0.000 0.797 119 P CB 0.479 32.237 31.700 0.097 0.000 0.914 120 L N 1.153 122.423 121.223 0.079 0.000 2.408 120 L HA 0.443 4.790 4.340 0.012 0.000 0.268 120 L C -0.804 176.114 176.870 0.080 0.000 0.986 120 L CA -0.966 53.908 54.840 0.057 0.000 0.820 120 L CB 1.563 43.636 42.059 0.022 0.000 1.303 120 L HN 0.170 nan 8.230 nan 0.000 0.411 121 D N 2.967 123.422 120.400 0.092 0.000 2.662 121 D HA -0.138 4.509 4.640 0.012 0.000 0.237 121 D C 1.158 177.544 176.300 0.143 0.000 1.154 121 D CA 1.131 55.203 54.000 0.120 0.000 0.861 121 D CB 0.735 41.619 40.800 0.140 0.000 1.146 121 D HN 0.770 nan 8.370 nan 0.000 0.518 122 E N 2.799 123.059 120.200 0.100 0.000 2.086 122 E HA -0.290 4.067 4.350 0.012 0.000 0.200 122 E C 0.763 177.407 176.600 0.073 0.000 1.012 122 E CA 1.657 58.101 56.400 0.074 0.000 0.812 122 E CB 0.153 29.885 29.700 0.053 0.000 0.743 122 E HN 0.598 nan 8.360 nan 0.000 0.453 123 D N -0.599 119.864 120.400 0.105 0.000 2.309 123 D HA -0.143 4.504 4.640 0.012 0.000 0.212 123 D C 1.472 177.859 176.300 0.144 0.000 0.968 123 D CA 0.630 54.690 54.000 0.101 0.000 0.882 123 D CB -0.167 40.715 40.800 0.137 0.000 0.918 123 D HN 0.245 nan 8.370 nan 0.000 0.503 124 F N 1.537 121.520 119.950 0.055 0.000 2.317 124 F HA 0.092 4.627 4.527 0.012 0.000 0.293 124 F C 2.164 177.971 175.800 0.010 0.000 1.085 124 F CA 0.282 58.361 58.000 0.131 0.000 1.390 124 F CB 0.113 39.162 39.000 0.082 0.000 1.077 124 F HN -0.276 nan 8.300 nan 0.000 0.517 125 R N 0.942 121.452 120.500 0.016 0.000 2.165 125 R HA -0.305 4.043 4.340 0.012 0.000 0.254 125 R C 2.047 178.243 176.300 -0.174 0.000 1.153 125 R CA 2.473 58.539 56.100 -0.056 0.000 0.971 125 R CB -0.802 29.499 30.300 0.000 0.000 0.878 125 R HN 0.377 nan 8.270 nan 0.000 0.449 126 K N -0.453 119.764 120.400 -0.304 0.000 2.281 126 K HA -0.183 4.144 4.320 0.012 0.000 0.203 126 K C 1.175 177.517 176.600 -0.429 0.000 1.046 126 K CA 1.715 57.792 56.287 -0.350 0.000 0.938 126 K CB -0.321 31.929 32.500 -0.417 0.000 0.737 126 K HN 0.261 nan 8.250 nan 0.000 0.458 127 Y N 1.895 121.901 120.300 -0.490 0.000 2.544 127 Y HA 0.006 4.563 4.550 0.012 0.000 0.286 127 Y C 2.064 177.784 175.900 -0.300 0.000 1.141 127 Y CA 0.954 58.667 58.100 -0.644 0.000 1.299 127 Y CB -0.217 37.619 38.460 -1.041 0.000 1.030 127 Y HN 0.307 nan 8.280 nan 0.000 0.543 128 T N -2.493 112.033 114.554 -0.046 0.000 3.129 128 T HA 0.392 4.749 4.350 0.012 0.000 0.251 128 T C 0.969 175.903 174.700 0.390 0.000 1.117 128 T CA 0.069 62.291 62.100 0.203 0.000 1.034 128 T CB -0.515 68.468 68.868 0.191 0.000 0.968 128 T HN 0.192 nan 8.240 nan 0.000 0.526 129 A N 1.951 124.888 122.820 0.195 0.000 2.566 129 A HA 0.497 4.824 4.320 0.012 0.000 0.245 129 A C 0.022 177.727 177.584 0.201 0.000 1.056 129 A CA -0.373 51.731 52.037 0.112 0.000 0.757 129 A CB -0.728 18.304 19.000 0.055 0.000 0.979 129 A HN 0.719 nan 8.150 nan 0.000 0.508 130 F N -0.115 119.889 119.950 0.090 0.000 2.640 130 F HA 0.873 5.407 4.527 0.012 0.000 0.324 130 F C -0.181 175.633 175.800 0.024 0.000 1.077 130 F CA -0.918 57.097 58.000 0.025 0.000 0.965 130 F CB 1.476 40.476 39.000 -0.001 0.000 1.351 130 F HN 0.308 nan 8.300 nan 0.000 0.487 131 T N 3.033 117.709 114.554 0.204 0.000 2.881 131 T HA 0.522 4.879 4.350 0.012 0.000 0.290 131 T C -0.789 173.998 174.700 0.145 0.000 1.000 131 T CA -0.452 61.699 62.100 0.086 0.000 0.978 131 T CB 1.548 70.413 68.868 -0.005 0.000 0.997 131 T HN 0.473 nan 8.240 nan 0.000 0.443 132 I N 4.171 124.828 120.570 0.145 0.000 2.304 132 I HA 0.309 4.486 4.170 0.012 0.000 0.291 132 I C -2.299 173.849 176.117 0.052 0.000 1.018 132 I CA -3.031 58.347 61.300 0.132 0.000 1.260 132 I CB 0.525 38.641 38.000 0.193 0.000 1.390 132 I HN 0.268 nan 8.210 nan 0.000 0.475 133 P HA 0.058 nan 4.420 nan 0.000 0.268 133 P C -0.345 176.964 177.300 0.015 0.000 1.208 133 P CA 0.111 63.223 63.100 0.020 0.000 0.777 133 P CB 0.546 32.263 31.700 0.029 0.000 0.875 134 S N 1.663 117.366 115.700 0.005 0.000 2.499 134 S HA 0.231 4.709 4.470 0.012 0.000 0.279 134 S C 1.694 176.299 174.600 0.008 0.000 1.219 134 S CA -0.508 57.693 58.200 0.001 0.000 1.062 134 S CB 0.062 63.257 63.200 -0.009 0.000 0.978 134 S HN 0.329 nan 8.310 nan 0.000 0.489 135 I N 2.060 122.635 120.570 0.010 0.000 2.091 135 I HA -0.195 3.982 4.170 0.012 0.000 0.239 135 I C 1.261 177.384 176.117 0.011 0.000 1.061 135 I CA 0.968 62.276 61.300 0.013 0.000 1.317 135 I CB -0.344 37.664 38.000 0.014 0.000 1.031 135 I HN 0.552 nan 8.210 nan 0.000 0.401 136 N N 1.870 120.574 118.700 0.006 0.000 2.497 136 N HA -0.033 4.714 4.740 0.012 0.000 0.268 136 N C 0.462 175.973 175.510 0.002 0.000 1.171 136 N CA 0.364 53.417 53.050 0.004 0.000 0.948 136 N CB 0.250 38.737 38.487 0.000 0.000 1.069 136 N HN 0.146 nan 8.380 nan 0.000 0.460 137 N N 2.157 120.859 118.700 0.004 0.000 2.331 137 N HA -0.136 4.612 4.740 0.012 0.000 0.180 137 N C 0.701 176.209 175.510 -0.002 0.000 1.019 137 N CA 0.359 53.411 53.050 0.003 0.000 0.881 137 N CB 0.093 38.584 38.487 0.006 0.000 0.972 137 N HN 0.651 nan 8.380 nan 0.000 0.435 138 E N 0.713 120.911 120.200 -0.003 0.000 2.153 138 E HA -0.019 4.338 4.350 0.012 0.000 0.194 138 E C -0.134 176.459 176.600 -0.011 0.000 0.988 138 E CA 0.760 57.156 56.400 -0.007 0.000 0.811 138 E CB 0.154 29.851 29.700 -0.006 0.000 0.746 138 E HN 0.151 nan 8.360 nan 0.000 0.466 139 T N 2.720 117.267 114.554 -0.011 0.000 2.851 139 T HA 0.247 4.604 4.350 0.012 0.000 0.298 139 T C -2.422 172.265 174.700 -0.021 0.000 0.977 139 T CA -1.267 60.822 62.100 -0.017 0.000 1.126 139 T CB 1.342 70.201 68.868 -0.015 0.000 0.916 139 T HN -0.037 nan 8.240 nan 0.000 0.529 140 P HA 0.348 nan 4.420 nan 0.000 0.284 140 P C 0.281 177.552 177.300 -0.047 0.000 1.253 140 P CA -0.315 62.762 63.100 -0.039 0.000 0.800 140 P CB 0.738 32.409 31.700 -0.048 0.000 0.961 141 G N 3.264 112.037 108.800 -0.046 0.000 2.572 141 G HA2 0.402 4.369 3.960 0.012 0.000 0.261 141 G HA3 0.402 4.369 3.960 0.012 0.000 0.261 141 G C -0.063 174.780 174.900 -0.094 0.000 1.197 141 G CA -0.505 44.566 45.100 -0.049 0.000 0.870 141 G HN 0.482 nan 8.290 nan 0.000 0.548 142 I N -0.825 119.674 120.570 -0.117 0.000 2.519 142 I HA 0.475 4.652 4.170 0.012 0.000 0.287 142 I C -0.195 175.725 176.117 -0.327 0.000 1.047 142 I CA -0.849 60.295 61.300 -0.260 0.000 1.381 142 I CB 1.011 38.793 38.000 -0.363 0.000 1.417 142 I HN 0.190 nan 8.210 nan 0.000 0.540 143 R N 5.188 125.430 120.500 -0.430 0.000 2.346 143 R HA 0.581 4.928 4.340 0.012 0.000 0.311 143 R C -1.346 174.589 176.300 -0.607 0.000 0.983 143 R CA -0.599 55.257 56.100 -0.406 0.000 0.880 143 R CB 1.510 31.648 30.300 -0.270 0.000 1.100 143 R HN 0.626 nan 8.270 nan 0.000 0.453 144 Y N 0.248 120.163 120.300 -0.642 0.000 2.605 144 Y HA 0.338 4.895 4.550 0.012 0.000 0.343 144 Y C 0.166 175.639 175.900 -0.712 0.000 1.036 144 Y CA -0.802 56.851 58.100 -0.746 0.000 1.065 144 Y CB 2.170 39.960 38.460 -1.116 0.000 1.288 144 Y HN 0.456 nan 8.280 nan 0.000 0.481 145 Q N -0.315 119.358 119.800 -0.212 0.000 2.435 145 Q HA 0.502 4.849 4.340 0.012 0.000 0.282 145 Q C -2.166 173.865 176.000 0.051 0.000 1.020 145 Q CA -1.068 54.718 55.803 -0.028 0.000 0.820 145 Q CB 2.008 30.732 28.738 -0.025 0.000 1.436 145 Q HN 0.644 nan 8.270 nan 0.000 0.395 146 Y N 1.102 121.463 120.300 0.102 0.000 2.300 146 Y HA 0.254 4.812 4.550 0.012 0.000 0.328 146 Y C 0.886 176.799 175.900 0.022 0.000 1.270 146 Y CA 0.211 58.359 58.100 0.081 0.000 1.352 146 Y CB 0.948 39.451 38.460 0.072 0.000 1.286 146 Y HN 0.739 nan 8.280 nan 0.000 0.536 147 N N 0.177 119.000 118.700 0.205 0.000 2.166 147 N HA 0.102 4.849 4.740 0.012 0.000 0.213 147 N C -0.709 174.886 175.510 0.142 0.000 1.222 147 N CA 0.393 53.517 53.050 0.123 0.000 0.900 147 N CB 1.086 39.613 38.487 0.067 0.000 1.055 147 N HN 0.369 nan 8.380 nan 0.000 0.515 148 V N -2.296 117.749 119.914 0.218 0.000 3.156 148 V HA 0.549 4.676 4.120 0.012 0.000 0.311 148 V C -0.075 176.115 176.094 0.159 0.000 1.208 148 V CA -1.107 61.313 62.300 0.200 0.000 1.063 148 V CB 1.541 33.510 31.823 0.243 0.000 1.098 148 V HN -0.147 nan 8.190 nan 0.000 0.452 149 L N 2.197 123.505 121.223 0.142 0.000 2.562 149 L HA 0.306 4.653 4.340 0.012 0.000 0.271 149 L C -2.274 174.637 176.870 0.068 0.000 1.167 149 L CA -0.970 53.899 54.840 0.049 0.000 0.917 149 L CB 0.302 42.372 42.059 0.018 0.000 1.187 149 L HN 0.500 nan 8.230 nan 0.000 0.482 150 P HA 0.124 nan 4.420 nan 0.000 0.282 150 P C -0.610 176.688 177.300 -0.003 0.000 1.262 150 P CA -0.576 62.243 63.100 -0.467 0.000 0.773 150 P CB 0.914 31.827 31.700 -1.312 0.000 0.879 151 Q N 2.797 122.754 119.800 0.261 0.000 2.349 151 Q HA 0.312 4.659 4.340 0.012 0.000 0.287 151 Q C 1.309 177.481 176.000 0.288 0.000 1.044 151 Q CA 1.782 57.766 55.803 0.302 0.000 0.918 151 Q CB -0.429 28.372 28.738 0.105 0.000 1.242 151 Q HN 0.772 nan 8.270 nan 0.000 0.405 152 G N 2.263 111.226 108.800 0.270 0.000 2.176 152 G HA2 -0.289 3.678 3.960 0.012 0.000 0.253 152 G HA3 -0.289 3.678 3.960 0.012 0.000 0.253 152 G C -0.598 174.475 174.900 0.288 0.000 0.979 152 G CA 0.086 45.360 45.100 0.290 0.000 0.641 152 G HN 0.676 nan 8.290 nan 0.000 0.530 153 W N 1.522 122.732 121.300 -0.150 0.000 2.381 153 W HA 0.670 5.337 4.660 0.012 0.000 0.329 153 W C 1.280 177.690 176.519 -0.181 0.000 1.157 153 W CA -0.687 56.477 57.345 -0.302 0.000 1.240 153 W CB 0.935 30.024 29.460 -0.617 0.000 1.199 153 W HN 0.032 nan 8.180 nan 0.000 0.579 154 K N 2.207 122.084 120.400 -0.872 0.000 2.052 154 K HA -0.201 4.126 4.320 0.012 0.000 0.215 154 K C 1.705 177.682 176.600 -1.038 0.000 1.053 154 K CA 2.249 58.065 56.287 -0.784 0.000 0.934 154 K CB -0.756 31.401 32.500 -0.571 0.000 0.717 154 K HN 0.750 nan 8.250 nan 0.000 0.450 155 G N -0.758 106.791 108.800 -2.085 0.000 2.985 155 G HA2 -0.049 3.918 3.960 0.012 0.000 0.209 155 G HA3 -0.049 3.918 3.960 0.012 0.000 0.209 155 G C 1.149 175.365 174.900 -1.140 0.000 1.165 155 G CA 0.214 44.012 45.100 -2.170 0.000 0.776 155 G HN 0.241 nan 8.290 nan 0.000 0.541 156 S N 1.762 117.022 115.700 -0.733 0.000 2.359 156 S HA -0.082 4.395 4.470 0.012 0.000 0.224 156 S C 0.050 174.166 174.600 -0.807 0.000 1.035 156 S CA 1.359 59.122 58.200 -0.728 0.000 1.018 156 S CB -0.723 61.934 63.200 -0.904 0.000 0.876 156 S HN 0.291 nan 8.310 nan 0.000 0.448 157 P HA -0.091 nan 4.420 nan 0.000 0.212 157 P C 1.630 178.823 177.300 -0.178 0.000 1.178 157 P CA 1.641 64.625 63.100 -0.194 0.000 0.915 157 P CB -0.201 31.421 31.700 -0.130 0.000 0.788 158 A N -0.888 121.748 122.820 -0.306 0.000 1.892 158 A HA -0.219 4.108 4.320 0.012 0.000 0.218 158 A C 2.280 179.715 177.584 -0.248 0.000 1.188 158 A CA 1.893 53.773 52.037 -0.262 0.000 0.631 158 A CB -1.780 17.027 19.000 -0.322 0.000 0.822 158 A HN 0.121 nan 8.150 nan 0.000 0.447 159 I N -1.912 118.449 120.570 -0.348 0.000 2.286 159 I HA -0.174 4.003 4.170 0.012 0.000 0.245 159 I C 2.343 178.393 176.117 -0.112 0.000 1.104 159 I CA 1.366 62.534 61.300 -0.220 0.000 1.397 159 I CB -0.309 37.560 38.000 -0.218 0.000 1.072 159 I HN 0.536 nan 8.210 nan 0.000 0.417 160 F N 1.642 121.449 119.950 -0.239 0.000 2.046 160 F HA -0.364 4.170 4.527 0.012 0.000 0.297 160 F C 2.734 178.487 175.800 -0.078 0.000 1.123 160 F CA 2.109 60.039 58.000 -0.117 0.000 1.199 160 F CB -0.295 38.686 39.000 -0.033 0.000 0.972 160 F HN 0.003 nan 8.300 nan 0.000 0.474 161 Q N 0.258 119.747 119.800 -0.519 0.000 2.112 161 Q HA -0.266 4.081 4.340 0.012 0.000 0.206 161 Q C 2.406 178.170 176.000 -0.394 0.000 0.987 161 Q CA 2.313 57.763 55.803 -0.588 0.000 0.858 161 Q CB -0.460 28.114 28.738 -0.273 0.000 0.905 161 Q HN 0.533 nan 8.270 nan 0.000 0.420 162 S N -0.516 115.040 115.700 -0.240 0.000 2.359 162 S HA -0.225 4.253 4.470 0.012 0.000 0.223 162 S C 2.015 176.499 174.600 -0.193 0.000 1.039 162 S CA 1.920 60.025 58.200 -0.159 0.000 1.042 162 S CB -0.556 62.586 63.200 -0.098 0.000 0.915 162 S HN 0.573 nan 8.310 nan 0.000 0.439 163 S N 1.585 117.162 115.700 -0.205 0.000 2.359 163 S HA -0.194 4.284 4.470 0.012 0.000 0.222 163 S C 1.875 176.304 174.600 -0.284 0.000 1.038 163 S CA 1.852 59.933 58.200 -0.199 0.000 1.051 163 S CB -0.697 62.431 63.200 -0.120 0.000 0.944 163 S HN 0.601 nan 8.310 nan 0.000 0.433 164 M N 2.093 121.454 119.600 -0.398 0.000 2.116 164 M HA -0.179 4.308 4.480 0.012 0.000 0.255 164 M C 1.886 178.007 176.300 -0.298 0.000 1.075 164 M CA 1.837 56.893 55.300 -0.407 0.000 1.087 164 M CB -1.586 30.633 32.600 -0.634 0.000 1.340 164 M HN 0.290 nan 8.290 nan 0.000 0.402 165 T N 0.380 114.779 114.554 -0.259 0.000 2.674 165 T HA -0.159 4.199 4.350 0.012 0.000 0.265 165 T C 1.773 176.381 174.700 -0.154 0.000 1.039 165 T CA 1.927 63.921 62.100 -0.177 0.000 1.150 165 T CB -0.210 68.576 68.868 -0.137 0.000 0.864 165 T HN 0.474 nan 8.240 nan 0.000 0.427 166 K N 0.678 120.977 120.400 -0.168 0.000 2.063 166 K HA 0.016 4.343 4.320 0.012 0.000 0.208 166 K C 2.220 178.699 176.600 -0.201 0.000 1.048 166 K CA 1.182 57.379 56.287 -0.149 0.000 0.928 166 K CB -0.353 32.059 32.500 -0.147 0.000 0.713 166 K HN 0.329 nan 8.250 nan 0.000 0.442 167 I N 0.673 121.033 120.570 -0.349 0.000 2.361 167 I HA -0.258 3.919 4.170 0.012 0.000 0.251 167 I C 1.748 177.769 176.117 -0.159 0.000 1.133 167 I CA 0.839 61.844 61.300 -0.493 0.000 1.413 167 I CB -0.105 37.497 38.000 -0.664 0.000 1.073 167 I HN 0.107 nan 8.210 nan 0.000 0.424 168 L N 0.130 121.260 121.223 -0.154 0.000 2.249 168 L HA -0.050 4.297 4.340 0.012 0.000 0.207 168 L C 2.326 179.176 176.870 -0.033 0.000 1.090 168 L CA 1.294 56.067 54.840 -0.112 0.000 0.802 168 L CB -1.015 40.969 42.059 -0.125 0.000 0.947 168 L HN 0.206 nan 8.230 nan 0.000 0.453 169 E N 0.512 120.695 120.200 -0.028 0.000 2.095 169 E HA -0.265 4.092 4.350 0.012 0.000 0.212 169 E C -0.660 175.966 176.600 0.044 0.000 1.044 169 E CA 2.461 58.864 56.400 0.006 0.000 0.857 169 E CB -0.784 28.916 29.700 0.001 0.000 0.764 169 E HN 0.291 nan 8.360 nan 0.000 0.462 170 P HA -0.237 nan 4.420 nan 0.000 0.208 170 P C 1.506 178.855 177.300 0.082 0.000 1.180 170 P CA 1.593 64.764 63.100 0.118 0.000 0.935 170 P CB -0.576 31.275 31.700 0.252 0.000 0.785 171 F N 0.973 120.833 119.950 -0.150 0.000 2.141 171 F HA -0.259 4.276 4.527 0.012 0.000 0.300 171 F C 2.587 178.318 175.800 -0.113 0.000 1.079 171 F CA 1.808 59.680 58.000 -0.214 0.000 1.264 171 F CB -0.378 38.338 39.000 -0.474 0.000 1.011 171 F HN -0.211 nan 8.300 nan 0.000 0.487 172 R N -0.204 120.385 120.500 0.147 0.000 2.081 172 R HA -0.158 4.189 4.340 0.012 0.000 0.235 172 R C 2.108 178.406 176.300 -0.003 0.000 1.131 172 R CA 1.539 57.689 56.100 0.084 0.000 0.960 172 R CB -0.357 29.980 30.300 0.063 0.000 0.856 172 R HN 0.157 nan 8.270 nan 0.000 0.436 173 K N 0.892 121.286 120.400 -0.010 0.000 2.057 173 K HA -0.104 4.223 4.320 0.012 0.000 0.206 173 K C 2.012 178.575 176.600 -0.062 0.000 1.050 173 K CA 1.376 57.650 56.287 -0.023 0.000 0.935 173 K CB 0.005 32.504 32.500 -0.002 0.000 0.715 173 K HN 0.222 nan 8.250 nan 0.000 0.439 174 Q N 0.017 119.750 119.800 -0.112 0.000 2.435 174 Q HA 0.055 4.402 4.340 0.012 0.000 0.207 174 Q C -0.190 175.677 176.000 -0.223 0.000 0.956 174 Q CA 0.585 56.291 55.803 -0.161 0.000 0.917 174 Q CB 0.260 28.877 28.738 -0.202 0.000 0.997 174 Q HN 0.238 nan 8.270 nan 0.000 0.497 175 N N 0.746 119.297 118.700 -0.248 0.000 2.679 175 N HA 0.115 4.863 4.740 0.012 0.000 0.302 175 N C -2.269 173.189 175.510 -0.086 0.000 1.941 175 N CA -0.813 52.104 53.050 -0.221 0.000 0.875 175 N CB 1.115 39.354 38.487 -0.414 0.000 1.278 175 N HN 0.091 nan 8.380 nan 0.000 0.490 176 P HA -0.147 nan 4.420 nan 0.000 0.221 176 P C 0.444 177.741 177.300 -0.005 0.000 1.145 176 P CA 1.333 64.420 63.100 -0.020 0.000 0.795 176 P CB 0.143 31.830 31.700 -0.021 0.000 0.775 177 D N -0.612 119.782 120.400 -0.010 0.000 2.344 177 D HA 0.044 4.691 4.640 0.012 0.000 0.242 177 D C 0.397 176.715 176.300 0.030 0.000 1.159 177 D CA 0.030 54.034 54.000 0.007 0.000 0.859 177 D CB -0.166 40.635 40.800 0.003 0.000 0.925 177 D HN 0.139 nan 8.370 nan 0.000 0.510 178 I N 0.591 121.183 120.570 0.037 0.000 2.647 178 I HA 0.295 4.472 4.170 0.012 0.000 0.295 178 I C -0.455 175.706 176.117 0.074 0.000 1.078 178 I CA -1.240 60.105 61.300 0.074 0.000 1.048 178 I CB 2.149 40.215 38.000 0.110 0.000 1.239 178 I HN -0.278 nan 8.210 nan 0.000 0.421 179 V N 6.502 126.461 119.914 0.075 0.000 2.495 179 V HA 0.565 4.692 4.120 0.012 0.000 0.298 179 V C -0.101 176.033 176.094 0.067 0.000 1.031 179 V CA -0.473 61.860 62.300 0.056 0.000 0.871 179 V CB 2.324 34.163 31.823 0.026 0.000 0.988 179 V HN 0.458 nan 8.190 nan 0.000 0.432 180 I N 4.989 125.597 120.570 0.063 0.000 2.466 180 I HA 0.447 4.624 4.170 0.012 0.000 0.289 180 I C -1.387 174.785 176.117 0.092 0.000 1.026 180 I CA -0.724 60.615 61.300 0.065 0.000 1.078 180 I CB 1.982 39.995 38.000 0.022 0.000 1.249 180 I HN 0.662 nan 8.210 nan 0.000 0.429 181 Y N 5.964 126.247 120.300 -0.029 0.000 2.331 181 Y HA 0.473 5.030 4.550 0.013 0.000 0.334 181 Y C -0.826 175.090 175.900 0.028 0.000 0.960 181 Y CA -0.554 57.512 58.100 -0.057 0.000 1.130 181 Y CB 1.352 39.696 38.460 -0.192 0.000 1.164 181 Y HN 0.523 nan 8.280 nan 0.000 0.458 182 Q N 6.263 125.747 119.800 -0.528 0.000 2.257 182 Q HA 0.292 4.639 4.340 0.012 0.000 0.255 182 Q C -1.779 173.901 176.000 -0.534 0.000 0.920 182 Q CA -0.745 54.837 55.803 -0.368 0.000 0.927 182 Q CB 2.364 30.951 28.738 -0.251 0.000 1.229 182 Q HN 0.817 nan 8.270 nan 0.000 0.433 183 Y N 4.485 124.603 120.300 -0.303 0.000 2.373 183 Y HA 0.263 4.820 4.550 0.013 0.000 0.327 183 Y C 0.048 176.002 175.900 0.089 0.000 1.036 183 Y CA -0.698 57.342 58.100 -0.100 0.000 1.265 183 Y CB 0.575 39.148 38.460 0.189 0.000 1.108 183 Y HN 0.870 nan 8.280 nan 0.000 0.471 184 M N 1.555 121.060 119.600 -0.158 0.000 7.319 184 M HA -0.415 4.073 4.480 0.012 0.000 0.305 184 M C 0.377 176.703 176.300 0.043 0.000 0.480 184 M CA 2.130 57.336 55.300 -0.156 0.000 1.311 184 M CB -1.139 31.170 32.600 -0.484 0.000 0.421 184 M HN 0.689 nan 8.290 nan 0.000 0.673 185 D N 0.555 120.924 120.400 -0.053 0.000 2.339 185 D HA 0.116 4.763 4.640 0.012 0.000 0.217 185 D C -0.549 175.755 176.300 0.007 0.000 1.050 185 D CA 0.399 54.385 54.000 -0.024 0.000 0.856 185 D CB 0.170 40.874 40.800 -0.160 0.000 0.922 185 D HN 0.296 nan 8.370 nan 0.000 0.518 186 D N 0.010 120.434 120.400 0.039 0.000 2.277 186 D HA 0.425 5.072 4.640 0.012 0.000 0.250 186 D C -0.688 175.667 176.300 0.091 0.000 1.032 186 D CA -0.352 53.679 54.000 0.051 0.000 0.947 186 D CB 1.916 42.812 40.800 0.160 0.000 1.159 186 D HN -0.093 nan 8.370 nan 0.000 0.460 187 L N 2.170 123.378 121.223 -0.025 0.000 2.482 187 L HA 0.346 4.693 4.340 0.012 0.000 0.269 187 L C -1.904 174.939 176.870 -0.045 0.000 0.967 187 L CA -0.610 54.246 54.840 0.027 0.000 0.851 187 L CB 0.967 43.010 42.059 -0.025 0.000 1.242 187 L HN 0.296 nan 8.230 nan 0.000 0.404 188 Y N 4.313 124.576 120.300 -0.062 0.000 2.335 188 Y HA 0.624 5.182 4.550 0.012 0.000 0.339 188 Y C -0.037 175.831 175.900 -0.053 0.000 0.987 188 Y CA -0.882 57.155 58.100 -0.106 0.000 1.140 188 Y CB 1.566 39.927 38.460 -0.165 0.000 1.173 188 Y HN 0.243 nan 8.280 nan 0.000 0.486 189 V N 3.174 123.135 119.914 0.077 0.000 2.409 189 V HA 0.874 5.001 4.120 0.012 0.000 0.291 189 V C 0.243 176.441 176.094 0.173 0.000 1.020 189 V CA -0.760 61.594 62.300 0.090 0.000 0.848 189 V CB 1.414 33.256 31.823 0.032 0.000 0.990 189 V HN 0.912 nan 8.190 nan 0.000 0.430 190 G N 2.560 111.458 108.800 0.162 0.000 2.563 190 G HA2 0.828 4.795 3.960 0.012 0.000 0.302 190 G HA3 0.828 4.795 3.960 0.012 0.000 0.302 190 G C -0.708 174.311 174.900 0.197 0.000 1.301 190 G CA -0.034 45.193 45.100 0.212 0.000 0.965 190 G HN 1.031 nan 8.290 nan 0.000 0.480 191 S N -0.855 114.988 115.700 0.238 0.000 2.752 191 S HA 0.597 5.074 4.470 0.012 0.000 0.284 191 S C -1.247 173.427 174.600 0.124 0.000 1.189 191 S CA -0.698 57.613 58.200 0.186 0.000 0.835 191 S CB 2.209 65.562 63.200 0.255 0.000 1.192 191 S HN 0.305 nan 8.310 nan 0.000 0.506 192 D N 0.681 121.139 120.400 0.096 0.000 2.571 192 D HA 0.357 5.004 4.640 0.012 0.000 0.239 192 D C -0.131 176.208 176.300 0.065 0.000 1.267 192 D CA -0.038 53.997 54.000 0.058 0.000 0.823 192 D CB 0.233 41.055 40.800 0.038 0.000 1.056 192 D HN 0.417 nan 8.370 nan 0.000 0.494 193 L N 1.686 122.975 121.223 0.111 0.000 2.436 193 L HA 0.125 4.472 4.340 0.012 0.000 0.265 193 L C 1.164 178.090 176.870 0.094 0.000 1.168 193 L CA -0.727 54.176 54.840 0.106 0.000 0.815 193 L CB 0.576 42.720 42.059 0.142 0.000 1.109 193 L HN -0.049 nan 8.230 nan 0.000 0.462 194 E N 2.002 122.245 120.200 0.072 0.000 2.437 194 E HA -0.048 4.309 4.350 0.012 0.000 0.263 194 E C 1.132 177.781 176.600 0.081 0.000 1.030 194 E CA -0.060 56.374 56.400 0.057 0.000 0.934 194 E CB 0.780 30.507 29.700 0.045 0.000 0.943 194 E HN 0.509 nan 8.360 nan 0.000 0.444 195 I N 1.662 122.265 120.570 0.055 0.000 2.191 195 I HA -0.377 3.800 4.170 0.012 0.000 0.248 195 I C 2.109 178.293 176.117 0.111 0.000 1.061 195 I CA 2.237 63.575 61.300 0.063 0.000 1.329 195 I CB -0.628 37.395 38.000 0.037 0.000 1.024 195 I HN 0.735 nan 8.210 nan 0.000 0.423 196 G N -0.621 108.231 108.800 0.087 0.000 2.395 196 G HA2 -0.259 3.708 3.960 0.012 0.000 0.214 196 G HA3 -0.259 3.708 3.960 0.012 0.000 0.214 196 G C 1.491 176.447 174.900 0.093 0.000 1.177 196 G CA 0.647 45.797 45.100 0.083 0.000 0.794 196 G HN 0.304 nan 8.290 nan 0.000 0.532 197 Q N 0.296 120.150 119.800 0.090 0.000 2.084 197 Q HA -0.132 4.215 4.340 0.012 0.000 0.202 197 Q C 2.071 178.131 176.000 0.100 0.000 0.978 197 Q CA 2.127 57.977 55.803 0.079 0.000 0.844 197 Q CB -0.727 28.051 28.738 0.066 0.000 0.898 197 Q HN 0.698 nan 8.270 nan 0.000 0.426 198 H N 0.080 119.181 119.070 0.051 0.000 2.251 198 H HA -0.166 4.397 4.556 0.012 0.000 0.294 198 H C 2.023 177.395 175.328 0.073 0.000 1.078 198 H CA 2.638 58.724 56.048 0.064 0.000 1.246 198 H CB -0.220 29.579 29.762 0.062 0.000 1.358 198 H HN 0.291 nan 8.280 nan 0.000 0.488 199 R N -0.116 120.483 120.500 0.164 0.000 2.185 199 R HA -0.158 4.189 4.340 0.012 0.000 0.247 199 R C 2.083 178.406 176.300 0.039 0.000 1.159 199 R CA 2.104 58.264 56.100 0.099 0.000 0.988 199 R CB -0.433 29.943 30.300 0.126 0.000 0.871 199 R HN 0.678 nan 8.270 nan 0.000 0.458 200 T N -1.249 113.330 114.554 0.041 0.000 2.770 200 T HA -0.004 4.353 4.350 0.012 0.000 0.263 200 T C 1.670 176.399 174.700 0.048 0.000 1.039 200 T CA 0.636 62.762 62.100 0.044 0.000 1.142 200 T CB -0.096 68.800 68.868 0.046 0.000 0.868 200 T HN 0.120 nan 8.240 nan 0.000 0.435 201 K N 1.238 121.657 120.400 0.033 0.000 2.032 201 K HA 0.004 4.331 4.320 0.012 0.000 0.209 201 K C 2.353 179.022 176.600 0.116 0.000 1.048 201 K CA 0.962 57.312 56.287 0.105 0.000 0.927 201 K CB -0.678 31.865 32.500 0.071 0.000 0.712 201 K HN 0.374 nan 8.250 nan 0.000 0.441 202 I N 1.847 122.401 120.570 -0.026 0.000 2.145 202 I HA -0.264 3.913 4.170 0.012 0.000 0.244 202 I C 1.986 178.108 176.117 0.010 0.000 1.075 202 I CA 1.561 62.835 61.300 -0.045 0.000 1.332 202 I CB -0.822 37.141 38.000 -0.062 0.000 1.033 202 I HN 0.242 nan 8.210 nan 0.000 0.410 203 E N 0.430 120.654 120.200 0.040 0.000 2.358 203 E HA -0.128 4.229 4.350 0.012 0.000 0.195 203 E C 1.977 178.630 176.600 0.089 0.000 1.010 203 E CA 0.468 56.902 56.400 0.057 0.000 0.856 203 E CB 0.033 29.767 29.700 0.057 0.000 0.795 203 E HN 0.600 nan 8.360 nan 0.000 0.504 204 E N 0.964 121.247 120.200 0.138 0.000 2.028 204 E HA -0.066 4.291 4.350 0.012 0.000 0.190 204 E C 2.260 179.016 176.600 0.261 0.000 0.984 204 E CA 0.267 56.806 56.400 0.231 0.000 0.800 204 E CB -0.075 29.820 29.700 0.325 0.000 0.758 204 E HN 0.129 nan 8.360 nan 0.000 0.448 205 L N 1.331 122.636 121.223 0.137 0.000 1.990 205 L HA -0.253 4.094 4.340 0.012 0.000 0.213 205 L C 2.514 179.334 176.870 -0.083 0.000 1.072 205 L CA 1.578 56.215 54.840 -0.338 0.000 0.755 205 L CB -0.233 41.433 42.059 -0.654 0.000 0.889 205 L HN 0.137 nan 8.230 nan 0.000 0.432 206 R N -0.803 119.680 120.500 -0.028 0.000 2.154 206 R HA -0.232 4.115 4.340 0.012 0.000 0.248 206 R C 2.209 178.548 176.300 0.064 0.000 1.155 206 R CA 1.466 57.576 56.100 0.016 0.000 0.979 206 R CB -0.257 30.058 30.300 0.024 0.000 0.869 206 R HN 0.531 nan 8.270 nan 0.000 0.452 207 Q N -0.568 119.287 119.800 0.091 0.000 2.083 207 Q HA -0.139 4.208 4.340 0.012 0.000 0.198 207 Q C 1.883 177.960 176.000 0.129 0.000 0.969 207 Q CA 1.484 57.346 55.803 0.098 0.000 0.838 207 Q CB -0.402 28.398 28.738 0.103 0.000 0.900 207 Q HN 0.515 nan 8.270 nan 0.000 0.436 208 H N 0.542 119.674 119.070 0.103 0.000 2.319 208 H HA -0.093 4.471 4.556 0.012 0.000 0.297 208 H C 2.035 177.544 175.328 0.301 0.000 1.097 208 H CA 1.931 58.093 56.048 0.190 0.000 1.285 208 H CB -0.073 29.783 29.762 0.157 0.000 1.368 208 H HN 0.099 nan 8.280 nan 0.000 0.495 209 L N -0.509 120.904 121.223 0.316 0.000 2.017 209 L HA -0.177 4.170 4.340 0.012 0.000 0.208 209 L C 2.418 179.435 176.870 0.244 0.000 1.073 209 L CA 0.517 55.525 54.840 0.280 0.000 0.745 209 L CB -0.498 41.638 42.059 0.128 0.000 0.894 209 L HN 0.329 nan 8.230 nan 0.000 0.432 210 L N 0.947 122.254 121.223 0.141 0.000 2.079 210 L HA -0.199 4.148 4.340 0.012 0.000 0.210 210 L C 2.845 179.748 176.870 0.054 0.000 1.081 210 L CA 1.869 56.763 54.840 0.089 0.000 0.752 210 L CB -1.000 41.090 42.059 0.052 0.000 0.896 210 L HN 0.508 nan 8.230 nan 0.000 0.433 211 R N -2.034 118.462 120.500 -0.007 0.000 2.328 211 R HA -0.179 4.168 4.340 0.012 0.000 0.207 211 R C 0.876 177.017 176.300 -0.267 0.000 1.056 211 R CA 0.982 56.966 56.100 -0.193 0.000 1.016 211 R CB -0.493 29.595 30.300 -0.355 0.000 0.872 211 R HN 0.315 nan 8.270 nan 0.000 0.471 212 W N 0.278 121.561 121.300 -0.028 0.000 2.771 212 W HA 0.428 5.096 4.660 0.012 0.000 0.412 212 W C 0.779 177.317 176.519 0.032 0.000 0.965 212 W CA -0.001 57.346 57.345 0.002 0.000 2.045 212 W CB 0.909 30.378 29.460 0.016 0.000 1.176 212 W HN 0.303 nan 8.180 nan 0.000 0.634 213 G N 0.855 109.763 108.800 0.180 0.000 2.189 213 G HA2 -0.337 3.630 3.960 0.012 0.000 0.267 213 G HA3 -0.337 3.630 3.960 0.012 0.000 0.267 213 G C 0.090 175.074 174.900 0.140 0.000 0.975 213 G CA -0.034 45.147 45.100 0.135 0.000 0.644 213 G HN 0.225 nan 8.290 nan 0.000 0.537 214 L N 2.517 123.842 121.223 0.171 0.000 2.283 214 L HA 0.397 4.744 4.340 0.012 0.000 0.287 214 L C 1.054 177.977 176.870 0.089 0.000 1.073 214 L CA -0.010 54.910 54.840 0.134 0.000 0.822 214 L CB 0.787 42.942 42.059 0.161 0.000 1.186 214 L HN 0.319 nan 8.230 nan 0.000 0.436 215 T N -0.526 114.062 114.554 0.056 0.000 2.856 215 T HA 0.532 4.890 4.350 0.012 0.000 0.292 215 T C 0.231 174.939 174.700 0.013 0.000 0.980 215 T CA -0.763 61.355 62.100 0.031 0.000 1.091 215 T CB 1.325 70.205 68.868 0.019 0.000 0.936 215 T HN 0.579 nan 8.240 nan 0.000 0.503 216 T N 0.342 114.902 114.554 0.010 0.000 2.930 216 T HA 0.685 5.042 4.350 0.012 0.000 0.290 216 T C -2.918 171.780 174.700 -0.003 0.000 1.052 216 T CA -2.024 60.077 62.100 0.002 0.000 1.017 216 T CB 1.321 70.193 68.868 0.007 0.000 1.137 216 T HN 0.541 nan 8.240 nan 0.000 0.511 217 P HA 0.271 nan 4.420 nan 0.000 0.276 217 P C -0.685 176.662 177.300 0.077 0.000 1.230 217 P CA -0.227 62.883 63.100 0.017 0.000 0.776 217 P CB 0.511 32.237 31.700 0.044 0.000 0.888 218 D N 2.489 122.959 120.400 0.117 0.000 2.423 218 D HA -0.042 4.606 4.640 0.012 0.000 0.238 218 D C 1.439 177.909 176.300 0.284 0.000 1.142 218 D CA -0.078 54.072 54.000 0.250 0.000 0.884 218 D CB 0.776 41.793 40.800 0.362 0.000 1.199 218 D HN 0.185 nan 8.370 nan 0.000 0.438 219 K N 2.971 123.464 120.400 0.156 0.000 2.097 219 K HA -0.253 4.074 4.320 0.012 0.000 0.214 219 K C 1.547 178.173 176.600 0.043 0.000 1.052 219 K CA 1.591 57.935 56.287 0.096 0.000 0.932 219 K CB -0.162 32.381 32.500 0.071 0.000 0.716 219 K HN 0.466 nan 8.250 nan 0.000 0.455 220 K N -0.554 119.822 120.400 -0.039 0.000 2.362 220 K HA -0.147 4.181 4.320 0.012 0.000 0.200 220 K C 1.221 177.581 176.600 -0.401 0.000 1.046 220 K CA 1.384 57.515 56.287 -0.261 0.000 0.952 220 K CB 0.007 32.266 32.500 -0.401 0.000 0.753 220 K HN 0.340 nan 8.250 nan 0.000 0.466 221 H N -0.265 118.826 119.070 0.034 0.000 2.729 221 H HA 0.071 4.634 4.556 0.012 0.000 0.263 221 H C 0.083 175.435 175.328 0.041 0.000 0.961 221 H CA -0.192 55.875 56.048 0.033 0.000 1.217 221 H CB 0.101 29.879 29.762 0.026 0.000 1.447 221 H HN 0.249 nan 8.280 nan 0.000 0.496 222 Q N 2.145 122.037 119.800 0.153 0.000 2.395 222 Q HA 0.071 4.419 4.340 0.012 0.000 0.271 222 Q C -0.462 175.612 176.000 0.123 0.000 1.026 222 Q CA 0.013 55.890 55.803 0.124 0.000 0.900 222 Q CB 1.119 29.925 28.738 0.113 0.000 1.266 222 Q HN 0.235 nan 8.270 nan 0.000 0.430 223 K N 1.425 121.915 120.400 0.151 0.000 2.414 223 K HA 0.063 4.390 4.320 0.012 0.000 0.272 223 K C -0.207 176.497 176.600 0.174 0.000 0.993 223 K CA 0.142 56.533 56.287 0.173 0.000 0.964 223 K CB 0.471 33.120 32.500 0.250 0.000 0.925 223 K HN 0.503 nan 8.250 nan 0.000 0.487 224 E N 3.174 123.373 120.200 -0.001 0.000 2.199 224 E HA 0.268 4.625 4.350 0.012 0.000 0.269 224 E C -2.316 173.984 176.600 -0.500 0.000 0.899 224 E CA -2.307 53.984 56.400 -0.181 0.000 0.772 224 E CB 1.379 31.031 29.700 -0.081 0.000 1.155 224 E HN 0.423 nan 8.360 nan 0.000 0.408 225 P HA 0.014 nan 4.420 nan 0.000 0.269 225 P C -2.399 174.721 177.300 -0.300 0.000 1.205 225 P CA -0.706 61.846 63.100 -0.914 0.000 0.780 225 P CB -0.666 30.677 31.700 -0.595 0.000 0.858 226 P HA 0.134 nan 4.420 nan 0.000 0.269 226 P C -0.739 176.443 177.300 -0.197 0.000 1.217 226 P CA 0.415 63.387 63.100 -0.213 0.000 0.783 226 P CB 0.112 31.713 31.700 -0.165 0.000 0.898 227 F N 0.878 120.893 119.950 0.108 0.000 2.388 227 F HA 0.325 4.859 4.527 0.012 0.000 0.358 227 F C 0.330 176.298 175.800 0.281 0.000 1.122 227 F CA -0.511 57.619 58.000 0.216 0.000 1.056 227 F CB 0.557 39.733 39.000 0.293 0.000 1.155 227 F HN 0.025 nan 8.300 nan 0.000 0.461 228 L N 3.994 125.501 121.223 0.473 0.000 2.363 228 L HA 0.132 4.480 4.340 0.012 0.000 0.286 228 L C -1.026 176.151 176.870 0.512 0.000 1.106 228 L CA -0.105 54.978 54.840 0.406 0.000 0.859 228 L CB 0.165 42.387 42.059 0.272 0.000 1.223 228 L HN 0.654 nan 8.230 nan 0.000 0.446 229 W N 6.362 127.859 121.300 0.327 0.000 2.683 229 W HA 0.403 5.070 4.660 0.011 0.000 0.329 229 W C -0.095 176.615 176.519 0.318 0.000 1.037 229 W CA -0.949 56.576 57.345 0.299 0.000 1.232 229 W CB 1.196 30.785 29.460 0.215 0.000 1.390 229 W HN 0.264 nan 8.180 nan 0.000 0.465 230 M N 5.902 125.275 119.600 -0.379 0.000 2.217 230 M HA -0.209 4.278 4.480 0.012 0.000 0.187 230 M C 1.109 177.170 176.300 -0.398 0.000 0.642 230 M CA 1.892 56.867 55.300 -0.541 0.000 0.450 230 M CB -2.198 29.721 32.600 -1.135 0.000 1.039 230 M HN 1.343 nan 8.290 nan 0.000 0.916 231 G N -1.027 107.607 108.800 -0.276 0.000 2.153 231 G HA2 -0.304 3.663 3.960 0.012 0.000 0.252 231 G HA3 -0.304 3.663 3.960 0.012 0.000 0.252 231 G C -0.224 174.620 174.900 -0.093 0.000 0.994 231 G CA 0.757 45.654 45.100 -0.339 0.000 0.698 231 G HN 0.650 nan 8.290 nan 0.000 0.521 232 Y N -1.025 119.488 120.300 0.354 0.000 2.805 232 Y HA 0.754 5.311 4.550 0.011 0.000 0.321 232 Y C 0.615 176.734 175.900 0.364 0.000 1.203 232 Y CA -0.826 57.542 58.100 0.446 0.000 1.165 232 Y CB 1.415 40.183 38.460 0.513 0.000 1.371 232 Y HN 0.074 nan 8.280 nan 0.000 0.564 233 E N 1.317 121.856 120.200 0.565 0.000 2.542 233 E HA 0.353 4.710 4.350 0.012 0.000 0.298 233 E C -2.227 174.509 176.600 0.226 0.000 0.980 233 E CA -0.179 56.417 56.400 0.327 0.000 0.792 233 E CB 0.573 30.411 29.700 0.230 0.000 1.463 233 E HN 0.524 nan 8.360 nan 0.000 0.389 234 L N 4.601 125.979 121.223 0.257 0.000 2.289 234 L HA 0.508 4.855 4.340 0.012 0.000 0.285 234 L C 0.430 177.332 176.870 0.053 0.000 1.049 234 L CA -0.761 54.238 54.840 0.264 0.000 0.804 234 L CB 0.832 43.133 42.059 0.403 0.000 1.195 234 L HN 0.474 nan 8.230 nan 0.000 0.428 235 H N 2.626 121.946 119.070 0.415 0.000 2.649 235 H HA 0.341 4.904 4.556 0.012 0.000 0.337 235 H C -1.820 173.743 175.328 0.392 0.000 1.282 235 H CA -2.088 54.128 56.048 0.280 0.000 1.333 235 H CB 1.347 31.210 29.762 0.168 0.000 1.787 235 H HN 0.300 nan 8.280 nan 0.000 0.632 236 P HA 0.028 nan 4.420 nan 0.000 0.251 236 P C 0.071 177.630 177.300 0.432 0.000 1.223 236 P CA 0.705 63.999 63.100 0.323 0.000 0.796 236 P CB 0.424 32.231 31.700 0.178 0.000 1.068 237 D N -1.537 119.147 120.400 0.473 0.000 2.469 237 D HA 0.034 4.681 4.640 0.012 0.000 0.240 237 D C 0.610 177.000 176.300 0.149 0.000 1.087 237 D CA 0.178 54.387 54.000 0.348 0.000 0.876 237 D CB -0.000 40.880 40.800 0.134 0.000 1.160 237 D HN 0.103 nan 8.370 nan 0.000 0.497 238 K N -0.568 119.868 120.400 0.060 0.000 2.495 238 K HA 0.502 4.829 4.320 0.012 0.000 0.268 238 K C -1.339 175.267 176.600 0.010 0.000 1.008 238 K CA -1.127 55.027 56.287 -0.222 0.000 0.882 238 K CB 2.064 34.484 32.500 -0.133 0.000 1.443 238 K HN 0.227 nan 8.250 nan 0.000 0.447 239 W N 0.408 121.597 121.300 -0.184 0.000 3.029 239 W HA 0.701 5.368 4.660 0.011 0.000 0.339 239 W C -1.459 175.157 176.519 0.161 0.000 1.198 239 W CA -0.835 56.550 57.345 0.068 0.000 1.148 239 W CB 1.341 30.804 29.460 0.005 0.000 1.451 239 W HN 0.876 nan 8.180 nan 0.000 0.564 240 T N -0.166 114.447 114.554 0.098 0.000 2.646 240 T HA 0.557 4.914 4.350 0.012 0.000 0.297 240 T C -1.498 173.347 174.700 0.241 0.000 1.363 240 T CA 0.248 62.160 62.100 -0.315 0.000 1.056 240 T CB 0.739 69.421 68.868 -0.310 0.000 1.779 240 T HN 0.998 nan 8.240 nan 0.000 0.459 241 V N 1.494 121.506 119.914 0.164 0.000 2.680 241 V HA 0.722 4.849 4.120 0.012 0.000 0.309 241 V C 0.229 176.493 176.094 0.285 0.000 1.052 241 V CA -1.021 61.500 62.300 0.368 0.000 0.908 241 V CB 1.137 33.181 31.823 0.367 0.000 1.001 241 V HN 1.138 nan 8.190 nan 0.000 0.431 242 Q N 2.412 122.381 119.800 0.283 0.000 2.616 242 Q HA 0.204 4.551 4.340 0.012 0.000 0.269 242 Q C -2.229 173.870 176.000 0.165 0.000 1.148 242 Q CA -0.921 55.000 55.803 0.197 0.000 1.003 242 Q CB -1.039 27.788 28.738 0.149 0.000 1.322 242 Q HN 0.597 nan 8.270 nan 0.000 0.518 243 P HA -0.067 nan 4.420 nan 0.000 0.264 243 P C -0.989 176.361 177.300 0.083 0.000 1.173 243 P CA 0.429 63.587 63.100 0.096 0.000 0.761 243 P CB 0.238 31.982 31.700 0.073 0.000 0.794 244 I N 4.464 125.070 120.570 0.061 0.000 2.521 244 I HA 0.196 4.373 4.170 0.012 0.000 0.277 244 I C -1.267 174.849 176.117 -0.002 0.000 1.054 244 I CA -0.695 60.625 61.300 0.033 0.000 1.117 244 I CB 1.054 39.069 38.000 0.025 0.000 1.217 244 I HN -0.067 nan 8.210 nan 0.000 0.469 245 V N 7.477 127.397 119.914 0.010 0.000 2.398 245 V HA 0.461 4.588 4.120 0.012 0.000 0.286 245 V C 0.243 176.350 176.094 0.021 0.000 1.026 245 V CA -0.765 61.539 62.300 0.008 0.000 0.868 245 V CB 1.377 33.205 31.823 0.010 0.000 0.982 245 V HN 0.449 nan 8.190 nan 0.000 0.443 246 L N 6.237 127.477 121.223 0.029 0.000 2.305 246 L HA 0.451 4.799 4.340 0.012 0.000 0.281 246 L C -2.075 174.850 176.870 0.091 0.000 1.085 246 L CA -1.536 53.351 54.840 0.079 0.000 0.813 246 L CB 1.389 43.495 42.059 0.077 0.000 1.157 246 L HN 0.457 nan 8.230 nan 0.000 0.436 247 P HA 0.127 nan 4.420 nan 0.000 0.271 247 P C -0.854 176.500 177.300 0.091 0.000 1.218 247 P CA -0.362 62.750 63.100 0.020 0.000 0.780 247 P CB 0.699 32.312 31.700 -0.146 0.000 0.901 248 E N 2.457 122.670 120.200 0.022 0.000 2.156 248 E HA 0.469 4.826 4.350 0.012 0.000 0.279 248 E C -0.857 175.729 176.600 -0.024 0.000 0.965 248 E CA -0.495 55.943 56.400 0.064 0.000 0.789 248 E CB 0.551 30.272 29.700 0.034 0.000 1.098 248 E HN 0.246 nan 8.360 nan 0.000 0.397 249 K N 3.206 123.616 120.400 0.017 0.000 2.568 249 K HA 0.239 4.566 4.320 0.012 0.000 0.273 249 K C -0.420 176.176 176.600 -0.008 0.000 0.951 249 K CA -0.596 55.596 56.287 -0.157 0.000 0.854 249 K CB 1.247 33.379 32.500 -0.612 0.000 1.424 249 K HN 0.410 nan 8.250 nan 0.000 0.427 250 D N 0.171 120.542 120.400 -0.049 0.000 2.149 250 D HA -0.054 4.594 4.640 0.012 0.000 0.206 250 D C 0.190 176.540 176.300 0.084 0.000 0.967 250 D CA 1.170 55.194 54.000 0.039 0.000 0.848 250 D CB 0.331 41.135 40.800 0.007 0.000 0.998 250 D HN 0.510 nan 8.370 nan 0.000 0.474 251 S N -0.451 115.231 115.700 -0.030 0.000 2.473 251 S HA 0.472 4.949 4.470 0.012 0.000 0.307 251 S C -1.137 173.412 174.600 -0.085 0.000 1.094 251 S CA -0.889 57.331 58.200 0.032 0.000 1.070 251 S CB 1.192 64.395 63.200 0.006 0.000 1.019 251 S HN 0.054 nan 8.310 nan 0.000 0.480 252 W N 1.437 122.731 121.300 -0.010 0.000 2.529 252 W HA 0.564 5.233 4.660 0.014 0.000 0.321 252 W C 0.428 176.941 176.519 -0.010 0.000 1.047 252 W CA -0.445 56.894 57.345 -0.010 0.000 1.216 252 W CB 1.981 31.435 29.460 -0.011 0.000 1.357 252 W HN 0.596 nan 8.180 nan 0.000 0.489 253 T N 1.939 116.600 114.554 0.178 0.000 2.902 253 T HA 0.165 4.522 4.350 0.012 0.000 0.283 253 T C 1.164 175.942 174.700 0.130 0.000 1.009 253 T CA -0.543 61.621 62.100 0.107 0.000 1.051 253 T CB 1.507 70.396 68.868 0.035 0.000 0.999 253 T HN 0.272 nan 8.240 nan 0.000 0.474 254 V N 4.235 124.202 119.914 0.088 0.000 2.313 254 V HA -0.261 3.867 4.120 0.012 0.000 0.253 254 V C 2.376 178.514 176.094 0.073 0.000 1.070 254 V CA 2.274 64.617 62.300 0.072 0.000 1.057 254 V CB -0.841 31.007 31.823 0.043 0.000 0.653 254 V HN 0.809 nan 8.190 nan 0.000 0.450 255 N N -0.124 118.610 118.700 0.057 0.000 2.069 255 N HA -0.191 4.557 4.740 0.012 0.000 0.191 255 N C 1.600 177.154 175.510 0.073 0.000 1.031 255 N CA 1.723 54.800 53.050 0.045 0.000 0.852 255 N CB -0.210 38.290 38.487 0.022 0.000 1.018 255 N HN 0.525 nan 8.380 nan 0.000 0.423 256 D N 0.360 120.820 120.400 0.100 0.000 2.092 256 D HA -0.161 4.487 4.640 0.012 0.000 0.193 256 D C 1.975 178.453 176.300 0.296 0.000 0.994 256 D CA 0.888 54.987 54.000 0.166 0.000 0.828 256 D CB -0.223 40.666 40.800 0.149 0.000 0.963 256 D HN 0.266 nan 8.370 nan 0.000 0.450 257 I N 1.463 122.206 120.570 0.290 0.000 2.091 257 I HA -0.280 3.898 4.170 0.012 0.000 0.239 257 I C 2.555 178.730 176.117 0.096 0.000 1.061 257 I CA 1.378 62.781 61.300 0.172 0.000 1.317 257 I CB -1.271 36.781 38.000 0.087 0.000 1.031 257 I HN 0.127 nan 8.210 nan 0.000 0.401 258 Q N 0.579 120.424 119.800 0.075 0.000 2.061 258 Q HA -0.229 4.118 4.340 0.012 0.000 0.204 258 Q C 2.278 178.306 176.000 0.048 0.000 0.984 258 Q CA 1.645 57.475 55.803 0.046 0.000 0.846 258 Q CB -0.174 28.584 28.738 0.033 0.000 0.902 258 Q HN 0.518 nan 8.270 nan 0.000 0.421 259 K N 0.334 120.770 120.400 0.060 0.000 2.063 259 K HA -0.187 4.140 4.320 0.012 0.000 0.208 259 K C 2.148 178.787 176.600 0.065 0.000 1.048 259 K CA 1.040 57.356 56.287 0.048 0.000 0.928 259 K CB -0.302 32.224 32.500 0.043 0.000 0.713 259 K HN 0.105 nan 8.250 nan 0.000 0.442 260 L N 1.340 122.631 121.223 0.113 0.000 1.976 260 L HA -0.181 4.167 4.340 0.012 0.000 0.209 260 L C 2.133 179.036 176.870 0.055 0.000 1.071 260 L CA 1.559 56.468 54.840 0.115 0.000 0.746 260 L CB -0.582 41.583 42.059 0.176 0.000 0.890 260 L HN -0.108 nan 8.230 nan 0.000 0.432 261 V N 0.589 120.522 119.914 0.032 0.000 2.252 261 V HA -0.288 3.839 4.120 0.012 0.000 0.249 261 V C 2.685 178.802 176.094 0.038 0.000 1.056 261 V CA 1.963 64.272 62.300 0.016 0.000 1.022 261 V CB -1.975 29.850 31.823 0.004 0.000 0.641 261 V HN 0.670 nan 8.190 nan 0.000 0.445 262 G N -0.182 108.641 108.800 0.040 0.000 2.529 262 G HA2 -0.296 3.671 3.960 0.012 0.000 0.219 262 G HA3 -0.296 3.671 3.960 0.012 0.000 0.219 262 G C 1.648 176.592 174.900 0.074 0.000 1.177 262 G CA 1.133 46.261 45.100 0.047 0.000 0.773 262 G HN 0.461 nan 8.290 nan 0.000 0.573 263 K N -0.020 120.418 120.400 0.062 0.000 2.032 263 K HA -0.001 4.326 4.320 0.012 0.000 0.209 263 K C 2.629 179.311 176.600 0.137 0.000 1.048 263 K CA 0.989 57.328 56.287 0.086 0.000 0.927 263 K CB -0.491 32.042 32.500 0.055 0.000 0.712 263 K HN 0.310 nan 8.250 nan 0.000 0.441 264 L N 1.349 122.622 121.223 0.084 0.000 2.081 264 L HA -0.271 4.076 4.340 0.012 0.000 0.212 264 L C 1.899 178.828 176.870 0.097 0.000 1.080 264 L CA 1.377 56.255 54.840 0.065 0.000 0.754 264 L CB -0.673 41.398 42.059 0.019 0.000 0.893 264 L HN 0.220 nan 8.230 nan 0.000 0.433 265 N N -0.680 118.089 118.700 0.114 0.000 2.043 265 N HA -0.275 4.473 4.740 0.012 0.000 0.193 265 N C 1.478 177.100 175.510 0.186 0.000 1.037 265 N CA 1.490 54.616 53.050 0.126 0.000 0.851 265 N CB -0.518 38.044 38.487 0.124 0.000 1.027 265 N HN 0.425 nan 8.380 nan 0.000 0.422 266 W N 1.735 123.052 121.300 0.030 0.000 2.292 266 W HA -0.298 4.370 4.660 0.014 0.000 0.304 266 W C 1.900 178.475 176.519 0.093 0.000 1.228 266 W CA 1.691 59.060 57.345 0.040 0.000 1.241 266 W CB -0.184 29.275 29.460 -0.001 0.000 1.142 266 W HN 0.151 nan 8.180 nan 0.000 0.520 267 A N 0.197 123.098 122.820 0.136 0.000 1.897 267 A HA -0.172 4.156 4.320 0.012 0.000 0.215 267 A C 1.976 179.600 177.584 0.065 0.000 1.181 267 A CA 1.860 53.961 52.037 0.107 0.000 0.620 267 A CB -1.214 17.860 19.000 0.123 0.000 0.821 267 A HN 0.254 nan 8.150 nan 0.000 0.443 268 S N 0.425 116.151 115.700 0.044 0.000 2.434 268 S HA -0.309 4.168 4.470 0.012 0.000 0.243 268 S C 1.940 176.525 174.600 -0.026 0.000 1.045 268 S CA 1.822 60.032 58.200 0.016 0.000 1.019 268 S CB -0.531 62.678 63.200 0.015 0.000 0.811 268 S HN 0.899 nan 8.310 nan 0.000 0.485 269 Q N -0.174 119.593 119.800 -0.055 0.000 2.515 269 Q HA 0.132 4.479 4.340 0.012 0.000 0.212 269 Q C 1.402 177.440 176.000 0.063 0.000 0.970 269 Q CA 0.968 56.769 55.803 -0.004 0.000 0.941 269 Q CB -0.020 28.702 28.738 -0.026 0.000 0.998 269 Q HN 0.572 nan 8.270 nan 0.000 0.518 270 I N -2.173 118.372 120.570 -0.043 0.000 5.362 270 I HA 0.168 4.346 4.170 0.012 0.000 0.359 270 I C -1.046 174.923 176.117 -0.247 0.000 1.172 270 I CA -0.293 60.901 61.300 -0.175 0.000 1.577 270 I CB 1.046 38.772 38.000 -0.456 0.000 1.845 270 I HN 0.013 nan 8.210 nan 0.000 0.632 271 Y N 5.193 125.427 120.300 -0.110 0.000 2.594 271 Y HA 0.489 5.045 4.550 0.010 0.000 0.342 271 Y C -2.195 173.666 175.900 -0.066 0.000 1.010 271 Y CA -2.708 55.339 58.100 -0.088 0.000 1.270 271 Y CB 0.143 38.556 38.460 -0.077 0.000 1.125 271 Y HN 0.053 nan 8.280 nan 0.000 0.513 272 P HA 0.203 nan 4.420 nan 0.000 0.274 272 P C 0.739 178.064 177.300 0.042 0.000 1.237 272 P CA 0.466 63.584 63.100 0.029 0.000 0.793 272 P CB 1.610 33.316 31.700 0.011 0.000 0.977 273 G N 0.606 109.418 108.800 0.019 0.000 2.199 273 G HA2 -0.191 3.776 3.960 0.012 0.000 0.254 273 G HA3 -0.191 3.776 3.960 0.012 0.000 0.254 273 G C 0.246 175.147 174.900 0.002 0.000 0.982 273 G CA -0.355 44.751 45.100 0.009 0.000 0.632 273 G HN 0.466 nan 8.290 nan 0.000 0.529 274 I N 1.253 121.829 120.570 0.009 0.000 2.556 274 I HA 0.315 4.492 4.170 0.012 0.000 0.284 274 I C 0.646 176.757 176.117 -0.010 0.000 1.114 274 I CA 0.629 61.926 61.300 -0.005 0.000 1.418 274 I CB 0.802 38.806 38.000 0.007 0.000 1.394 274 I HN 0.140 nan 8.210 nan 0.000 0.552 275 K N 4.756 125.142 120.400 -0.023 0.000 2.427 275 K HA 0.450 4.777 4.320 0.012 0.000 0.252 275 K C 0.278 176.858 176.600 -0.035 0.000 0.931 275 K CA -0.541 55.730 56.287 -0.026 0.000 0.793 275 K CB 2.917 35.397 32.500 -0.032 0.000 1.211 275 K HN 0.432 nan 8.250 nan 0.000 0.426 276 V N -0.342 119.554 119.914 -0.030 0.000 3.432 276 V HA 0.131 4.259 4.120 0.012 0.000 0.298 276 V C 1.826 177.893 176.094 -0.045 0.000 1.464 276 V CA 0.141 62.417 62.300 -0.039 0.000 1.046 276 V CB 0.062 31.870 31.823 -0.024 0.000 0.887 276 V HN 0.830 nan 8.190 nan 0.000 0.441 277 R N 0.896 121.372 120.500 -0.039 0.000 2.179 277 R HA -0.272 4.075 4.340 0.012 0.000 0.238 277 R C 2.365 178.635 176.300 -0.050 0.000 1.119 277 R CA 3.121 59.197 56.100 -0.040 0.000 0.915 277 R CB -0.458 29.818 30.300 -0.039 0.000 0.870 277 R HN 0.553 nan 8.270 nan 0.000 0.432 278 Q N 0.470 120.234 119.800 -0.060 0.000 2.152 278 Q HA -0.105 4.242 4.340 0.012 0.000 0.206 278 Q C 1.352 177.299 176.000 -0.087 0.000 0.985 278 Q CA 1.212 56.973 55.803 -0.071 0.000 0.863 278 Q CB -0.480 28.211 28.738 -0.078 0.000 0.904 278 Q HN 0.424 nan 8.270 nan 0.000 0.422 282 L N 2.312 123.506 121.223 -0.048 0.000 2.263 282 L HA -0.143 4.204 4.340 0.012 0.000 0.216 282 L C 1.907 178.765 176.870 -0.020 0.000 1.111 282 L CA 1.164 55.980 54.840 -0.041 0.000 0.773 282 L CB -0.468 41.553 42.059 -0.063 0.000 0.906 282 L HN 0.205 nan 8.230 nan 0.000 0.439 283 L N -0.647 120.565 121.223 -0.018 0.000 2.478 283 L HA -0.005 4.342 4.340 0.012 0.000 0.223 283 L C 1.073 177.940 176.870 -0.004 0.000 1.140 283 L CA 0.036 54.872 54.840 -0.006 0.000 0.842 283 L CB -0.363 41.694 42.059 -0.005 0.000 0.953 283 L HN 0.195 nan 8.230 nan 0.000 0.452 284 R N 0.593 121.088 120.500 -0.009 0.000 2.538 284 R HA 0.129 4.477 4.340 0.012 0.000 0.282 284 R C 1.322 177.620 176.300 -0.003 0.000 1.009 284 R CA 0.705 56.801 56.100 -0.007 0.000 1.063 284 R CB -0.095 30.199 30.300 -0.010 0.000 0.945 284 R HN 0.292 nan 8.270 nan 0.000 0.414 285 G N 1.829 110.629 108.800 -0.001 0.000 2.220 285 G HA2 -0.382 3.585 3.960 0.012 0.000 0.269 285 G HA3 -0.382 3.585 3.960 0.012 0.000 0.269 285 G C 0.440 175.342 174.900 0.003 0.000 0.977 285 G CA 0.685 45.785 45.100 0.001 0.000 0.634 285 G HN 0.824 nan 8.290 nan 0.000 0.539 286 T N -1.008 113.549 114.554 0.005 0.000 2.923 286 T HA 0.328 4.686 4.350 0.012 0.000 0.320 286 T C 1.238 175.943 174.700 0.008 0.000 1.074 286 T CA 1.124 63.229 62.100 0.008 0.000 1.131 286 T CB 1.038 69.913 68.868 0.011 0.000 1.058 286 T HN 0.994 nan 8.240 nan 0.000 0.535 287 K N 0.431 120.837 120.400 0.009 0.000 2.373 287 K HA 0.618 4.945 4.320 0.012 0.000 0.200 287 K C 0.279 176.883 176.600 0.007 0.000 1.054 287 K CA -0.290 56.001 56.287 0.007 0.000 1.065 287 K CB 0.746 33.250 32.500 0.006 0.000 0.886 287 K HN 0.804 nan 8.250 nan 0.000 0.546 288 A N 0.596 123.422 122.820 0.010 0.000 2.594 288 A HA 0.399 4.726 4.320 0.012 0.000 0.296 288 A C -0.155 177.437 177.584 0.013 0.000 1.061 288 A CA -0.745 51.298 52.037 0.009 0.000 0.689 288 A CB 0.768 19.773 19.000 0.007 0.000 1.280 288 A HN 0.034 nan 8.150 nan 0.000 0.406 289 L N 1.158 122.387 121.223 0.011 0.000 2.127 289 L HA -0.117 4.231 4.340 0.012 0.000 0.211 289 L C 2.658 179.538 176.870 0.017 0.000 1.089 289 L CA 2.854 57.703 54.840 0.014 0.000 0.757 289 L CB -0.791 41.273 42.059 0.009 0.000 0.899 289 L HN 0.966 nan 8.230 nan 0.000 0.434 290 T N -3.817 110.744 114.554 0.011 0.000 3.107 290 T HA 0.020 4.377 4.350 0.012 0.000 0.249 290 T C 0.721 175.430 174.700 0.014 0.000 1.096 290 T CA -0.343 61.762 62.100 0.008 0.000 1.012 290 T CB -0.393 68.475 68.868 0.001 0.000 0.977 290 T HN 0.361 nan 8.240 nan 0.000 0.527 291 E N 1.542 121.754 120.200 0.020 0.000 2.344 291 E HA 0.279 4.636 4.350 0.012 0.000 0.270 291 E C -0.785 175.838 176.600 0.038 0.000 1.021 291 E CA -0.480 55.934 56.400 0.024 0.000 0.887 291 E CB 0.832 30.545 29.700 0.022 0.000 0.997 291 E HN 0.099 nan 8.360 nan 0.000 0.429 292 V N 6.370 126.307 119.914 0.038 0.000 2.546 292 V HA 0.261 4.388 4.120 0.012 0.000 0.284 292 V C 0.369 176.501 176.094 0.063 0.000 1.050 292 V CA -0.203 62.132 62.300 0.059 0.000 0.981 292 V CB 1.067 32.920 31.823 0.049 0.000 0.990 292 V HN 0.630 nan 8.190 nan 0.000 0.474 293 I N 6.809 127.434 120.570 0.092 0.000 2.466 293 I HA 0.411 4.588 4.170 0.012 0.000 0.289 293 I C -2.305 173.861 176.117 0.081 0.000 1.026 293 I CA -1.857 59.483 61.300 0.068 0.000 1.078 293 I CB 2.783 40.813 38.000 0.050 0.000 1.249 293 I HN 0.484 nan 8.210 nan 0.000 0.429 294 P HA 0.266 nan 4.420 nan 0.000 0.282 294 P C -0.976 176.325 177.300 0.002 0.000 1.249 294 P CA -0.436 62.693 63.100 0.048 0.000 0.806 294 P CB 1.296 33.016 31.700 0.033 0.000 0.984 295 L N 2.787 123.998 121.223 -0.020 0.000 2.313 295 L HA 0.176 4.524 4.340 0.012 0.000 0.282 295 L C 1.593 178.427 176.870 -0.060 0.000 1.092 295 L CA -0.352 54.434 54.840 -0.090 0.000 0.831 295 L CB 0.590 42.550 42.059 -0.164 0.000 1.159 295 L HN 0.518 nan 8.230 nan 0.000 0.442 296 T N -1.374 113.142 114.554 -0.065 0.000 2.795 296 T HA -0.052 4.305 4.350 0.012 0.000 0.314 296 T C 1.058 175.728 174.700 -0.051 0.000 1.069 296 T CA -0.304 61.768 62.100 -0.048 0.000 1.071 296 T CB 1.196 70.035 68.868 -0.048 0.000 0.988 296 T HN 0.743 nan 8.240 nan 0.000 0.543 297 E N 0.486 120.664 120.200 -0.037 0.000 2.058 297 E HA -0.227 4.130 4.350 0.012 0.000 0.194 297 E C 1.874 178.447 176.600 -0.044 0.000 0.997 297 E CA 1.649 58.029 56.400 -0.034 0.000 0.801 297 E CB -0.105 29.581 29.700 -0.025 0.000 0.746 297 E HN 0.811 nan 8.360 nan 0.000 0.450 298 E N 0.340 120.512 120.200 -0.046 0.000 2.153 298 E HA -0.136 4.222 4.350 0.012 0.000 0.194 298 E C 1.742 178.300 176.600 -0.070 0.000 0.988 298 E CA 1.088 57.457 56.400 -0.051 0.000 0.811 298 E CB -0.270 29.402 29.700 -0.046 0.000 0.746 298 E HN 0.389 nan 8.360 nan 0.000 0.466 299 A N 1.298 124.066 122.820 -0.086 0.000 1.877 299 A HA -0.213 4.114 4.320 0.012 0.000 0.216 299 A C 2.009 179.510 177.584 -0.139 0.000 1.186 299 A CA 1.370 53.332 52.037 -0.126 0.000 0.620 299 A CB -0.363 18.546 19.000 -0.152 0.000 0.822 299 A HN 0.064 nan 8.150 nan 0.000 0.443 300 E N -0.417 119.715 120.200 -0.113 0.000 2.070 300 E HA -0.216 4.141 4.350 0.012 0.000 0.197 300 E C 1.983 178.539 176.600 -0.074 0.000 1.004 300 E CA 1.270 57.614 56.400 -0.093 0.000 0.805 300 E CB -0.609 29.059 29.700 -0.054 0.000 0.744 300 E HN 0.467 nan 8.360 nan 0.000 0.451 301 L N 1.543 122.729 121.223 -0.061 0.000 1.989 301 L HA -0.217 4.130 4.340 0.012 0.000 0.211 301 L C 2.413 179.249 176.870 -0.057 0.000 1.071 301 L CA 2.089 56.899 54.840 -0.050 0.000 0.749 301 L CB -0.557 41.476 42.059 -0.043 0.000 0.890 301 L HN 0.147 nan 8.230 nan 0.000 0.431 302 E N -1.069 119.089 120.200 -0.070 0.000 2.058 302 E HA -0.281 4.077 4.350 0.012 0.000 0.194 302 E C 2.182 178.732 176.600 -0.082 0.000 0.997 302 E CA 1.574 57.929 56.400 -0.073 0.000 0.801 302 E CB -0.270 29.380 29.700 -0.084 0.000 0.746 302 E HN 0.361 nan 8.360 nan 0.000 0.450 303 L N 0.996 122.155 121.223 -0.108 0.000 1.989 303 L HA -0.133 4.214 4.340 0.012 0.000 0.211 303 L C 2.269 179.099 176.870 -0.066 0.000 1.071 303 L CA 2.436 57.209 54.840 -0.112 0.000 0.749 303 L CB -1.200 40.759 42.059 -0.166 0.000 0.890 303 L HN 0.175 nan 8.230 nan 0.000 0.431 304 A N -0.515 122.274 122.820 -0.052 0.000 1.892 304 A HA -0.268 4.059 4.320 0.012 0.000 0.218 304 A C 2.115 179.678 177.584 -0.036 0.000 1.188 304 A CA 2.044 54.062 52.037 -0.032 0.000 0.631 304 A CB -0.807 18.178 19.000 -0.025 0.000 0.822 304 A HN 0.668 nan 8.150 nan 0.000 0.447 305 E N -0.233 119.943 120.200 -0.041 0.000 2.118 305 E HA -0.192 4.166 4.350 0.012 0.000 0.195 305 E C 1.773 178.345 176.600 -0.046 0.000 0.992 305 E CA 1.110 57.487 56.400 -0.038 0.000 0.804 305 E CB -0.257 29.420 29.700 -0.037 0.000 0.741 305 E HN 0.576 nan 8.360 nan 0.000 0.458 306 N N 1.236 119.902 118.700 -0.056 0.000 2.080 306 N HA -0.144 4.603 4.740 0.012 0.000 0.189 306 N C 1.870 177.330 175.510 -0.085 0.000 1.036 306 N CA 1.323 54.331 53.050 -0.071 0.000 0.846 306 N CB -0.344 38.099 38.487 -0.072 0.000 1.015 306 N HN 0.281 nan 8.380 nan 0.000 0.423 307 R N 1.010 121.473 120.500 -0.063 0.000 2.170 307 R HA -0.031 4.316 4.340 0.012 0.000 0.242 307 R C 1.341 177.605 176.300 -0.061 0.000 1.145 307 R CA 1.092 57.158 56.100 -0.057 0.000 0.984 307 R CB -0.167 30.120 30.300 -0.021 0.000 0.869 307 R HN 0.079 nan 8.270 nan 0.000 0.455 308 E N 1.380 121.550 120.200 -0.050 0.000 2.047 308 E HA -0.061 4.296 4.350 0.012 0.000 0.191 308 E C 2.100 178.673 176.600 -0.045 0.000 0.987 308 E CA 1.062 57.440 56.400 -0.038 0.000 0.799 308 E CB -0.174 29.509 29.700 -0.027 0.000 0.752 308 E HN 0.437 nan 8.360 nan 0.000 0.449 309 I N 0.834 121.368 120.570 -0.060 0.000 2.226 309 I HA -0.261 3.916 4.170 0.012 0.000 0.245 309 I C 2.185 178.221 176.117 -0.136 0.000 1.100 309 I CA 0.904 62.174 61.300 -0.050 0.000 1.374 309 I CB -0.200 37.773 38.000 -0.045 0.000 1.057 309 I HN 0.051 nan 8.210 nan 0.000 0.413 310 L N 0.326 121.382 121.223 -0.277 0.000 2.478 310 L HA -0.121 4.226 4.340 0.012 0.000 0.223 310 L C 2.353 179.113 176.870 -0.182 0.000 1.140 310 L CA 0.386 54.961 54.840 -0.443 0.000 0.842 310 L CB -0.480 41.346 42.059 -0.388 0.000 0.953 310 L HN 0.149 nan 8.230 nan 0.000 0.452 311 K N 1.969 122.318 120.400 -0.085 0.000 2.097 311 K HA -0.134 4.193 4.320 0.012 0.000 0.206 311 K C 0.740 177.347 176.600 0.012 0.000 1.049 311 K CA 0.952 57.222 56.287 -0.028 0.000 0.933 311 K CB 0.015 32.505 32.500 -0.017 0.000 0.717 311 K HN 0.480 nan 8.250 nan 0.000 0.442 312 E N 1.037 121.262 120.200 0.042 0.000 2.156 312 E HA 0.311 4.668 4.350 0.012 0.000 0.279 312 E C -2.506 174.184 176.600 0.151 0.000 0.965 312 E CA -2.562 53.883 56.400 0.075 0.000 0.789 312 E CB 1.233 30.969 29.700 0.060 0.000 1.098 312 E HN -0.042 nan 8.360 nan 0.000 0.397 313 P HA 0.044 nan 4.420 nan 0.000 0.275 313 P C -0.778 176.445 177.300 -0.129 0.000 1.228 313 P CA -0.436 62.692 63.100 0.046 0.000 0.786 313 P CB 1.003 32.696 31.700 -0.012 0.000 0.927 314 V N 0.024 119.680 119.914 -0.430 0.000 2.735 314 V HA 0.592 4.720 4.120 0.012 0.000 0.310 314 V C -0.884 174.777 176.094 -0.722 0.000 1.061 314 V CA -0.751 61.259 62.300 -0.485 0.000 0.913 314 V CB 1.680 33.173 31.823 -0.550 0.000 1.005 314 V HN 0.451 nan 8.190 nan 0.000 0.428 315 H N 1.926 120.792 119.070 -0.339 0.000 2.492 315 H HA 0.781 5.344 4.556 0.012 0.000 0.345 315 H C 0.613 175.648 175.328 -0.488 0.000 1.136 315 H CA 0.519 56.324 56.048 -0.406 0.000 1.202 315 H CB 2.031 31.650 29.762 -0.239 0.000 1.524 315 H HN 1.172 nan 8.280 nan 0.000 0.506 316 G N 1.227 109.557 108.800 -0.783 0.000 2.448 316 G HA2 0.459 4.426 3.960 0.012 0.000 0.285 316 G HA3 0.459 4.426 3.960 0.012 0.000 0.285 316 G C -0.657 174.191 174.900 -0.086 0.000 1.176 316 G CA -0.410 44.321 45.100 -0.615 0.000 0.852 316 G HN 0.464 nan 8.290 nan 0.000 0.530 317 V N 0.621 120.645 119.914 0.183 0.000 2.975 317 V HA 0.388 4.516 4.120 0.012 0.000 0.318 317 V C -0.635 175.567 176.094 0.181 0.000 1.077 317 V CA -0.858 61.489 62.300 0.079 0.000 1.000 317 V CB 1.518 33.387 31.823 0.077 0.000 1.066 317 V HN 0.579 nan 8.190 nan 0.000 0.452 318 Y N 0.375 120.848 120.300 0.289 0.000 2.316 318 Y HA 0.311 4.868 4.550 0.013 0.000 0.324 318 Y C 0.073 176.116 175.900 0.238 0.000 1.267 318 Y CA -1.034 57.205 58.100 0.231 0.000 1.311 318 Y CB 0.264 38.818 38.460 0.157 0.000 1.267 318 Y HN 0.596 nan 8.280 nan 0.000 0.516 319 Y N 2.273 122.761 120.300 0.313 0.000 2.544 319 Y HA 0.069 4.626 4.550 0.011 0.000 0.330 319 Y C -0.090 175.886 175.900 0.128 0.000 1.136 319 Y CA -0.299 57.924 58.100 0.206 0.000 1.417 319 Y CB 0.412 39.054 38.460 0.304 0.000 1.229 319 Y HN 0.566 nan 8.280 nan 0.000 0.532 320 D N 9.425 129.640 120.400 -0.309 0.000 2.472 320 D HA 0.206 4.853 4.640 0.012 0.000 0.234 320 D C -2.000 173.830 176.300 -0.783 0.000 1.088 320 D CA -2.720 51.049 54.000 -0.384 0.000 0.882 320 D CB 1.371 42.072 40.800 -0.165 0.000 1.037 320 D HN 0.357 nan 8.370 nan 0.000 0.520 321 P HA -0.123 nan 4.420 nan 0.000 0.236 321 P C 0.837 177.938 177.300 -0.333 0.000 1.172 321 P CA 0.563 63.154 63.100 -0.850 0.000 0.759 321 P CB 0.190 31.636 31.700 -0.424 0.000 0.843 322 S N -1.640 113.894 115.700 -0.276 0.000 2.439 322 S HA 0.059 4.537 4.470 0.012 0.000 0.224 322 S C 1.037 175.562 174.600 -0.124 0.000 1.029 322 S CA 0.009 58.120 58.200 -0.148 0.000 0.946 322 S CB -0.330 62.802 63.200 -0.114 0.000 0.797 322 S HN 0.080 nan 8.310 nan 0.000 0.504 323 K N 1.717 122.024 120.400 -0.154 0.000 2.095 323 K HA 0.401 4.729 4.320 0.012 0.000 0.252 323 K C -0.934 175.604 176.600 -0.103 0.000 0.977 323 K CA -0.749 55.471 56.287 -0.111 0.000 0.900 323 K CB 0.458 32.900 32.500 -0.097 0.000 1.060 323 K HN 0.109 nan 8.250 nan 0.000 0.449 324 D N 1.117 121.459 120.400 -0.097 0.000 2.361 324 D HA 0.150 4.797 4.640 0.012 0.000 0.239 324 D C -0.055 176.130 176.300 -0.192 0.000 1.200 324 D CA 0.097 54.024 54.000 -0.122 0.000 0.915 324 D CB 0.643 41.368 40.800 -0.124 0.000 1.170 324 D HN 0.197 nan 8.370 nan 0.000 0.444 325 L N 1.735 122.794 121.223 -0.274 0.000 2.317 325 L HA 0.405 4.753 4.340 0.012 0.000 0.281 325 L C -0.415 176.141 176.870 -0.522 0.000 1.024 325 L CA -0.722 53.840 54.840 -0.465 0.000 0.810 325 L CB 1.348 43.059 42.059 -0.580 0.000 1.240 325 L HN 0.110 nan 8.230 nan 0.000 0.427 326 I N 2.653 122.795 120.570 -0.713 0.000 2.498 326 I HA 0.556 4.733 4.170 0.012 0.000 0.290 326 I C -0.062 175.476 176.117 -0.965 0.000 1.032 326 I CA -0.529 60.260 61.300 -0.853 0.000 1.073 326 I CB 1.786 39.150 38.000 -1.060 0.000 1.251 326 I HN 0.568 nan 8.210 nan 0.000 0.426 327 A N 5.186 127.538 122.820 -0.781 0.000 2.342 327 A HA 0.767 5.094 4.320 0.012 0.000 0.323 327 A C -0.563 176.854 177.584 -0.279 0.000 1.125 327 A CA -0.513 51.164 52.037 -0.599 0.000 0.785 327 A CB 1.630 20.069 19.000 -0.936 0.000 1.221 327 A HN 0.760 nan 8.150 nan 0.000 0.463 328 E N 1.728 121.909 120.200 -0.031 0.000 2.256 328 E HA 0.656 5.013 4.350 0.012 0.000 0.268 328 E C -1.486 175.243 176.600 0.215 0.000 0.877 328 E CA -0.398 56.074 56.400 0.120 0.000 0.757 328 E CB 1.459 31.281 29.700 0.205 0.000 1.183 328 E HN 0.636 nan 8.360 nan 0.000 0.418 329 I N 2.782 123.476 120.570 0.207 0.000 2.646 329 I HA 0.407 4.584 4.170 0.012 0.000 0.299 329 I C -0.728 175.547 176.117 0.264 0.000 1.036 329 I CA -0.899 60.558 61.300 0.262 0.000 1.074 329 I CB 2.019 40.131 38.000 0.187 0.000 1.258 329 I HN 0.445 nan 8.210 nan 0.000 0.430 330 Q N 3.214 123.203 119.800 0.315 0.000 2.421 330 Q HA 0.427 4.774 4.340 0.012 0.000 0.280 330 Q C -1.040 175.071 176.000 0.184 0.000 1.085 330 Q CA -0.953 54.986 55.803 0.228 0.000 0.807 330 Q CB 2.523 31.333 28.738 0.120 0.000 1.405 330 Q HN 0.366 nan 8.270 nan 0.000 0.419 331 K N 1.404 121.740 120.400 -0.106 0.000 2.262 331 K HA 0.145 4.472 4.320 0.012 0.000 0.282 331 K C -0.364 176.044 176.600 -0.319 0.000 1.066 331 K CA 0.017 55.925 56.287 -0.633 0.000 0.901 331 K CB 0.696 32.744 32.500 -0.753 0.000 1.089 331 K HN 0.661 nan 8.250 nan 0.000 0.476 332 Q N 3.500 123.124 119.800 -0.294 0.000 2.206 332 Q HA 0.217 4.564 4.340 0.012 0.000 0.265 332 Q C -0.602 175.299 176.000 -0.165 0.000 0.866 332 Q CA -0.148 55.563 55.803 -0.153 0.000 1.073 332 Q CB 0.517 29.213 28.738 -0.071 0.000 1.165 332 Q HN 0.963 nan 8.270 nan 0.000 0.465 333 G N 0.841 109.500 108.800 -0.236 0.000 2.340 333 G HA2 -0.159 3.808 3.960 0.012 0.000 0.527 333 G HA3 -0.159 3.808 3.960 0.012 0.000 0.527 333 G C -1.565 173.196 174.900 -0.232 0.000 1.381 333 G CA -0.962 44.030 45.100 -0.180 0.000 1.001 333 G HN 0.256 nan 8.290 nan 0.000 0.626 334 Q N 0.105 119.815 119.800 -0.150 0.000 2.263 334 Q HA 0.396 4.743 4.340 0.012 0.000 0.289 334 Q C 1.531 177.474 176.000 -0.096 0.000 1.061 334 Q CA 1.653 57.381 55.803 -0.126 0.000 0.927 334 Q CB -0.003 28.684 28.738 -0.085 0.000 1.154 334 Q HN 2.541 nan 8.270 nan 0.000 0.378 335 G N 3.181 111.946 108.800 -0.057 0.000 2.187 335 G HA2 -0.311 3.657 3.960 0.012 0.000 0.261 335 G HA3 -0.311 3.657 3.960 0.012 0.000 0.261 335 G C -0.167 174.786 174.900 0.089 0.000 1.000 335 G CA 0.691 45.849 45.100 0.097 0.000 0.718 335 G HN 0.578 nan 8.290 nan 0.000 0.519 336 Q N -1.053 118.632 119.800 -0.192 0.000 2.325 336 Q HA 0.669 5.016 4.340 0.012 0.000 0.270 336 Q C -0.985 174.801 176.000 -0.356 0.000 1.020 336 Q CA -0.622 55.110 55.803 -0.117 0.000 0.785 336 Q CB 0.984 29.663 28.738 -0.099 0.000 1.259 336 Q HN 0.358 nan 8.270 nan 0.000 0.452 337 W N 1.383 122.767 121.300 0.140 0.000 2.844 337 W HA 0.671 5.342 4.660 0.019 0.000 0.340 337 W C -0.415 176.189 176.519 0.142 0.000 1.093 337 W CA -0.674 56.751 57.345 0.133 0.000 1.212 337 W CB 1.836 31.378 29.460 0.135 0.000 1.422 337 W HN 0.548 nan 8.180 nan 0.000 0.515 338 T N -0.345 114.409 114.554 0.333 0.000 2.924 338 T HA 0.841 5.198 4.350 0.012 0.000 0.291 338 T C -1.275 173.600 174.700 0.291 0.000 1.045 338 T CA -0.770 61.446 62.100 0.193 0.000 1.015 338 T CB 2.057 70.982 68.868 0.096 0.000 1.103 338 T HN 0.561 nan 8.240 nan 0.000 0.496 339 Y N -1.121 119.279 120.300 0.168 0.000 2.641 339 Y HA 0.672 5.228 4.550 0.010 0.000 0.333 339 Y C -1.894 174.084 175.900 0.130 0.000 1.174 339 Y CA -1.342 56.846 58.100 0.147 0.000 1.057 339 Y CB 1.368 39.913 38.460 0.142 0.000 1.322 339 Y HN 0.818 nan 8.280 nan 0.000 0.457 340 Q N 2.869 122.917 119.800 0.414 0.000 2.284 340 Q HA 0.537 4.884 4.340 0.012 0.000 0.269 340 Q C -1.908 174.240 176.000 0.247 0.000 1.026 340 Q CA -0.710 55.280 55.803 0.312 0.000 0.831 340 Q CB 2.918 31.801 28.738 0.243 0.000 1.322 340 Q HN 0.801 nan 8.270 nan 0.000 0.419 341 I N 3.616 124.296 120.570 0.183 0.000 2.336 341 I HA 0.466 4.643 4.170 0.012 0.000 0.292 341 I C -0.658 175.415 176.117 -0.073 0.000 0.991 341 I CA -0.549 60.679 61.300 -0.120 0.000 1.227 341 I CB 0.649 38.539 38.000 -0.182 0.000 1.366 341 I HN 0.572 nan 8.210 nan 0.000 0.466 342 Y N 3.117 123.312 120.300 -0.175 0.000 2.615 342 Y HA 0.639 5.194 4.550 0.010 0.000 0.341 342 Y C 0.080 175.850 175.900 -0.217 0.000 1.089 342 Y CA -0.962 57.045 58.100 -0.155 0.000 1.049 342 Y CB 1.061 39.441 38.460 -0.133 0.000 1.296 342 Y HN 0.519 nan 8.280 nan 0.000 0.470 343 Q N 0.069 119.913 119.800 0.073 0.000 2.581 343 Q HA 0.113 4.461 4.340 0.012 0.000 0.222 343 Q C -0.461 175.586 176.000 0.079 0.000 0.904 343 Q CA 0.098 55.886 55.803 -0.025 0.000 0.923 343 Q CB 0.663 29.369 28.738 -0.053 0.000 1.117 343 Q HN 0.754 nan 8.270 nan 0.000 0.618 344 E N 2.468 122.710 120.200 0.070 0.000 2.259 344 E HA 0.148 4.505 4.350 0.012 0.000 0.281 344 E C -2.503 174.050 176.600 -0.077 0.000 1.027 344 E CA -2.445 53.958 56.400 0.005 0.000 0.838 344 E CB 1.039 30.737 29.700 -0.003 0.000 1.066 344 E HN -0.192 nan 8.360 nan 0.000 0.401 345 P HA -0.128 nan 4.420 nan 0.000 0.249 345 P C -0.812 176.070 177.300 -0.696 0.000 1.140 345 P CA 1.016 63.705 63.100 -0.684 0.000 0.803 345 P CB -0.296 31.197 31.700 -0.345 0.000 0.745 346 F N 0.808 120.239 119.950 -0.865 0.000 2.914 346 F HA -0.254 4.279 4.527 0.010 0.000 0.304 346 F C 1.022 176.678 175.800 -0.240 0.000 0.712 346 F CA 0.538 58.208 58.000 -0.549 0.000 1.211 346 F CB -1.330 37.465 39.000 -0.341 0.000 1.515 346 F HN 0.294 nan 8.300 nan 0.000 0.350 347 K N 2.117 122.466 120.400 -0.086 0.000 2.180 347 K HA 0.218 4.545 4.320 0.012 0.000 0.250 347 K C 0.039 176.698 176.600 0.099 0.000 1.135 347 K CA -0.212 56.090 56.287 0.025 0.000 1.037 347 K CB 0.008 32.521 32.500 0.022 0.000 1.624 347 K HN 0.090 nan 8.250 nan 0.000 0.382 348 N N 2.047 120.811 118.700 0.107 0.000 2.412 348 N HA -0.037 4.710 4.740 0.012 0.000 0.254 348 N C 1.206 176.838 175.510 0.203 0.000 1.232 348 N CA 0.210 53.359 53.050 0.165 0.000 0.880 348 N CB 0.695 39.251 38.487 0.114 0.000 1.076 348 N HN 0.361 nan 8.380 nan 0.000 0.458 349 L N 0.967 122.347 121.223 0.261 0.000 2.467 349 L HA 0.268 4.615 4.340 0.012 0.000 0.213 349 L C 0.859 178.062 176.870 0.555 0.000 1.053 349 L CA 0.434 55.505 54.840 0.384 0.000 0.847 349 L CB 0.194 42.419 42.059 0.277 0.000 1.075 349 L HN 0.511 nan 8.230 nan 0.000 0.479 350 K N -0.444 120.204 120.400 0.414 0.000 2.625 350 K HA 0.344 4.671 4.320 0.012 0.000 0.284 350 K C -1.406 175.365 176.600 0.285 0.000 0.984 350 K CA -0.316 56.234 56.287 0.439 0.000 0.865 350 K CB 2.021 34.766 32.500 0.409 0.000 1.468 350 K HN -0.027 nan 8.250 nan 0.000 0.407 351 T N -1.328 113.333 114.554 0.179 0.000 2.804 351 T HA 0.931 5.288 4.350 0.012 0.000 0.290 351 T C -0.069 174.449 174.700 -0.305 0.000 1.099 351 T CA -0.345 61.738 62.100 -0.029 0.000 1.011 351 T CB 1.949 70.792 68.868 -0.042 0.000 1.291 351 T HN 0.878 nan 8.240 nan 0.000 0.523 352 G N -0.020 108.316 108.800 -0.772 0.000 2.328 352 G HA2 0.529 4.497 3.960 0.012 0.000 0.295 352 G HA3 0.529 4.497 3.960 0.012 0.000 0.295 352 G C -2.102 172.395 174.900 -0.672 0.000 1.413 352 G CA -1.041 43.600 45.100 -0.765 0.000 0.817 352 G HN 0.774 nan 8.290 nan 0.000 0.546 353 K N -0.989 119.308 120.400 -0.173 0.000 2.306 353 K HA 0.669 4.997 4.320 0.012 0.000 0.236 353 K C -1.873 174.913 176.600 0.309 0.000 1.013 353 K CA -0.999 55.338 56.287 0.084 0.000 0.857 353 K CB 2.913 35.456 32.500 0.073 0.000 1.214 353 K HN 0.547 nan 8.250 nan 0.000 0.449 354 Y N -0.603 119.845 120.300 0.246 0.000 2.330 354 Y HA 0.412 4.970 4.550 0.012 0.000 0.324 354 Y C -1.072 174.989 175.900 0.268 0.000 1.093 354 Y CA -0.432 57.815 58.100 0.244 0.000 1.103 354 Y CB 1.606 40.208 38.460 0.235 0.000 1.183 354 Y HN 0.686 nan 8.280 nan 0.000 0.433 355 A N 5.622 128.434 122.820 -0.014 0.000 2.551 355 A HA 0.281 4.608 4.320 0.012 0.000 0.252 355 A C 0.463 178.022 177.584 -0.043 0.000 1.199 355 A CA -0.466 51.625 52.037 0.090 0.000 0.972 355 A CB 0.096 19.121 19.000 0.042 0.000 1.153 355 A HN 0.612 nan 8.150 nan 0.000 0.559 356 R N 1.027 121.260 120.500 -0.445 0.000 2.421 356 R HA 0.273 4.621 4.340 0.012 0.000 0.305 356 R C -0.408 175.922 176.300 0.051 0.000 1.039 356 R CA 0.133 56.053 56.100 -0.300 0.000 1.003 356 R CB 0.087 30.064 30.300 -0.538 0.000 0.959 356 R HN 0.443 nan 8.270 nan 0.000 0.427 357 M N 7.034 126.669 119.600 0.057 0.000 2.047 357 M HA 0.264 4.751 4.480 0.012 0.000 0.342 357 M C -0.651 175.685 176.300 0.060 0.000 1.058 357 M CA -0.614 54.744 55.300 0.097 0.000 0.991 357 M CB 0.636 33.278 32.600 0.070 0.000 1.474 357 M HN 0.501 nan 8.290 nan 0.000 0.419 358 R N 4.169 124.719 120.500 0.083 0.000 2.235 358 R HA 0.718 5.065 4.340 0.012 0.000 0.338 358 R C -0.161 176.183 176.300 0.074 0.000 1.087 358 R CA -0.380 55.762 56.100 0.070 0.000 0.948 358 R CB 0.134 30.486 30.300 0.086 0.000 1.099 358 R HN 0.877 nan 8.270 nan 0.000 0.483 359 G N 0.997 109.826 108.800 0.047 0.000 2.576 359 G HA2 0.018 3.985 3.960 0.012 0.000 0.686 359 G HA3 0.018 3.985 3.960 0.012 0.000 0.686 359 G C 0.315 175.182 174.900 -0.054 0.000 1.242 359 G CA -0.451 44.672 45.100 0.039 0.000 0.819 359 G HN 0.512 nan 8.290 nan 0.000 0.655 360 A N 0.857 123.559 122.820 -0.197 0.000 2.070 360 A HA 0.273 4.600 4.320 0.012 0.000 0.220 360 A C 1.048 178.262 177.584 -0.617 0.000 1.159 360 A CA 2.072 53.820 52.037 -0.482 0.000 0.656 360 A CB -0.411 18.157 19.000 -0.719 0.000 0.800 360 A HN 1.072 nan 8.150 nan 0.000 0.453 361 H N -1.871 117.245 119.070 0.076 0.000 2.865 361 H HA 0.638 5.201 4.556 0.011 0.000 0.372 361 H C -0.547 174.819 175.328 0.063 0.000 1.173 361 H CA 0.145 56.229 56.048 0.061 0.000 1.147 361 H CB 1.606 31.405 29.762 0.062 0.000 1.805 361 H HN 0.241 nan 8.280 nan 0.000 0.553 362 T N -0.098 114.546 114.554 0.150 0.000 2.658 362 T HA 0.296 4.653 4.350 0.012 0.000 0.306 362 T C -1.015 173.669 174.700 -0.026 0.000 1.544 362 T CA -1.225 60.906 62.100 0.051 0.000 0.991 362 T CB 1.506 70.393 68.868 0.032 0.000 1.774 362 T HN 0.808 nan 8.240 nan 0.000 0.479 363 N N -1.299 117.318 118.700 -0.138 0.000 2.494 363 N HA 0.433 5.180 4.740 0.012 0.000 0.270 363 N C -0.377 175.041 175.510 -0.154 0.000 1.285 363 N CA -0.777 52.164 53.050 -0.183 0.000 0.812 363 N CB 0.784 39.046 38.487 -0.376 0.000 1.557 363 N HN 0.410 nan 8.380 nan 0.000 0.487 364 D N 0.191 120.588 120.400 -0.005 0.000 2.149 364 D HA -0.149 4.498 4.640 0.012 0.000 0.194 364 D C 1.678 177.937 176.300 -0.068 0.000 1.001 364 D CA 1.503 55.605 54.000 0.171 0.000 0.849 364 D CB -0.272 40.695 40.800 0.278 0.000 0.939 364 D HN 0.400 nan 8.370 nan 0.000 0.449 365 V N 0.881 120.617 119.914 -0.295 0.000 2.255 365 V HA -0.276 3.852 4.120 0.012 0.000 0.247 365 V C 2.466 178.239 176.094 -0.535 0.000 1.051 365 V CA 1.958 63.987 62.300 -0.453 0.000 1.018 365 V CB -0.591 30.735 31.823 -0.829 0.000 0.641 365 V HN 0.160 nan 8.190 nan 0.000 0.445 366 K N -0.363 119.612 120.400 -0.708 0.000 2.057 366 K HA -0.255 4.072 4.320 0.012 0.000 0.207 366 K C 2.357 178.758 176.600 -0.331 0.000 1.049 366 K CA 1.873 57.868 56.287 -0.486 0.000 0.931 366 K CB -0.158 32.069 32.500 -0.455 0.000 0.714 366 K HN 0.504 nan 8.250 nan 0.000 0.440 367 Q N 0.418 120.043 119.800 -0.292 0.000 2.046 367 Q HA -0.103 4.244 4.340 0.012 0.000 0.200 367 Q C 2.175 177.700 176.000 -0.792 0.000 0.975 367 Q CA 1.144 56.755 55.803 -0.320 0.000 0.836 367 Q CB -0.037 28.704 28.738 0.006 0.000 0.896 367 Q HN 0.398 nan 8.270 nan 0.000 0.428 368 L N 0.286 120.958 121.223 -0.917 0.000 2.043 368 L HA -0.238 4.109 4.340 0.012 0.000 0.212 368 L C 2.016 178.362 176.870 -0.873 0.000 1.075 368 L CA 1.662 55.766 54.840 -1.227 0.000 0.752 368 L CB -0.442 41.155 42.059 -0.770 0.000 0.891 368 L HN 0.349 nan 8.230 nan 0.000 0.432 369 T N -0.534 113.668 114.554 -0.587 0.000 2.777 369 T HA -0.200 4.158 4.350 0.012 0.000 0.266 369 T C 1.590 175.995 174.700 -0.490 0.000 1.040 369 T CA 1.571 63.394 62.100 -0.462 0.000 1.141 369 T CB -0.174 68.586 68.868 -0.180 0.000 0.868 369 T HN 0.450 nan 8.240 nan 0.000 0.444 370 E N 1.098 121.020 120.200 -0.464 0.000 2.153 370 E HA -0.057 4.300 4.350 0.012 0.000 0.194 370 E C 2.463 178.672 176.600 -0.651 0.000 0.988 370 E CA 0.855 57.023 56.400 -0.387 0.000 0.811 370 E CB -0.205 29.369 29.700 -0.209 0.000 0.746 370 E HN 0.486 nan 8.360 nan 0.000 0.466 371 A N 0.916 123.093 122.820 -1.071 0.000 1.858 371 A HA -0.158 4.169 4.320 0.012 0.000 0.216 371 A C 2.519 179.705 177.584 -0.664 0.000 1.190 371 A CA 1.309 52.636 52.037 -1.183 0.000 0.617 371 A CB -0.813 17.473 19.000 -1.191 0.000 0.827 371 A HN 0.128 nan 8.150 nan 0.000 0.443 372 V N 0.038 119.518 119.914 -0.722 0.000 2.380 372 V HA -0.319 3.808 4.120 0.012 0.000 0.251 372 V C 2.745 178.518 176.094 -0.535 0.000 1.063 372 V CA 2.443 64.249 62.300 -0.825 0.000 1.055 372 V CB -0.871 30.295 31.823 -1.095 0.000 0.657 372 V HN 0.650 nan 8.190 nan 0.000 0.455 373 Q N 0.468 120.032 119.800 -0.393 0.000 2.119 373 Q HA -0.158 4.189 4.340 0.012 0.000 0.201 373 Q C 2.270 178.203 176.000 -0.112 0.000 0.972 373 Q CA 1.817 57.491 55.803 -0.214 0.000 0.847 373 Q CB -0.432 28.218 28.738 -0.147 0.000 0.903 373 Q HN 0.651 nan 8.270 nan 0.000 0.433 374 K N 0.009 120.356 120.400 -0.087 0.000 2.026 374 K HA -0.136 4.192 4.320 0.012 0.000 0.208 374 K C 1.972 178.556 176.600 -0.027 0.000 1.048 374 K CA 1.540 57.837 56.287 0.016 0.000 0.929 374 K CB -0.318 32.286 32.500 0.172 0.000 0.713 374 K HN 0.305 nan 8.250 nan 0.000 0.439 375 I N 1.073 121.582 120.570 -0.102 0.000 2.208 375 I HA -0.255 3.922 4.170 0.012 0.000 0.245 375 I C 2.302 178.442 176.117 0.039 0.000 1.097 375 I CA 1.510 62.745 61.300 -0.109 0.000 1.363 375 I CB -0.666 37.261 38.000 -0.121 0.000 1.051 375 I HN 0.251 nan 8.210 nan 0.000 0.413 376 T N 0.278 114.881 114.554 0.080 0.000 2.720 376 T HA -0.182 4.176 4.350 0.012 0.000 0.268 376 T C 1.912 176.636 174.700 0.040 0.000 1.037 376 T CA 2.168 64.328 62.100 0.100 0.000 1.144 376 T CB -0.332 68.551 68.868 0.026 0.000 0.864 376 T HN 0.392 nan 8.240 nan 0.000 0.444 377 T N 1.303 115.861 114.554 0.007 0.000 2.777 377 T HA -0.073 4.285 4.350 0.012 0.000 0.266 377 T C 1.909 176.593 174.700 -0.026 0.000 1.040 377 T CA 1.221 63.319 62.100 -0.002 0.000 1.141 377 T CB -0.207 68.662 68.868 0.001 0.000 0.868 377 T HN 0.492 nan 8.240 nan 0.000 0.444 378 E N 0.713 120.894 120.200 -0.032 0.000 2.051 378 E HA -0.125 4.233 4.350 0.012 0.000 0.192 378 E C 2.457 178.956 176.600 -0.169 0.000 0.991 378 E CA 1.287 57.633 56.400 -0.089 0.000 0.799 378 E CB -0.015 29.650 29.700 -0.059 0.000 0.748 378 E HN 0.347 nan 8.360 nan 0.000 0.449 379 S N 0.581 116.262 115.700 -0.032 0.000 2.359 379 S HA -0.177 4.300 4.470 0.012 0.000 0.224 379 S C 1.978 176.578 174.600 -0.001 0.000 1.035 379 S CA 1.117 59.386 58.200 0.115 0.000 1.018 379 S CB -0.274 63.101 63.200 0.292 0.000 0.876 379 S HN 0.288 nan 8.310 nan 0.000 0.448 380 I N 1.141 121.708 120.570 -0.006 0.000 2.264 380 I HA -0.145 4.033 4.170 0.012 0.000 0.248 380 I C 2.138 178.198 176.117 -0.095 0.000 1.111 380 I CA 0.951 62.240 61.300 -0.019 0.000 1.382 380 I CB -0.453 37.548 38.000 0.002 0.000 1.060 380 I HN 0.165 nan 8.210 nan 0.000 0.418 381 V N 0.998 120.826 119.914 -0.144 0.000 2.515 381 V HA -0.228 3.899 4.120 0.012 0.000 0.250 381 V C 2.127 178.034 176.094 -0.312 0.000 1.058 381 V CA 1.686 63.877 62.300 -0.181 0.000 1.064 381 V CB -0.167 31.560 31.823 -0.160 0.000 0.675 381 V HN 0.340 nan 8.190 nan 0.000 0.461 382 I N -2.084 118.155 120.570 -0.552 0.000 2.628 382 I HA -0.047 4.130 4.170 0.012 0.000 0.255 382 I C 1.794 177.313 176.117 -0.996 0.000 1.119 382 I CA 0.996 61.733 61.300 -0.938 0.000 1.448 382 I CB -0.087 36.894 38.000 -1.699 0.000 1.133 382 I HN 0.373 nan 8.210 nan 0.000 0.438 383 W N 0.789 121.883 121.300 -0.344 0.000 3.008 383 W HA 0.380 5.047 4.660 0.012 0.000 0.355 383 W C 1.411 177.790 176.519 -0.233 0.000 1.095 383 W CA 0.413 57.471 57.345 -0.478 0.000 1.738 383 W CB -0.314 28.741 29.460 -0.674 0.000 1.091 383 W HN 0.319 nan 8.180 nan 0.000 0.574 384 G N 2.510 111.289 108.800 -0.034 0.000 2.180 384 G HA2 -0.334 3.633 3.960 0.012 0.000 0.263 384 G HA3 -0.334 3.633 3.960 0.012 0.000 0.263 384 G C 0.294 175.228 174.900 0.056 0.000 0.989 384 G CA 1.312 46.418 45.100 0.010 0.000 0.692 384 G HN 0.385 nan 8.290 nan 0.000 0.526 385 K N -1.345 119.110 120.400 0.091 0.000 2.533 385 K HA 0.707 5.034 4.320 0.012 0.000 0.272 385 K C -0.429 176.215 176.600 0.073 0.000 0.985 385 K CA -0.432 55.901 56.287 0.077 0.000 0.876 385 K CB 1.157 33.701 32.500 0.074 0.000 1.452 385 K HN 0.428 nan 8.250 nan 0.000 0.439 386 T N -0.712 113.866 114.554 0.039 0.000 2.875 386 T HA 0.491 4.849 4.350 0.012 0.000 0.284 386 T C -2.098 172.539 174.700 -0.105 0.000 0.995 386 T CA -1.597 60.511 62.100 0.013 0.000 1.060 386 T CB 1.108 70.022 68.868 0.077 0.000 0.967 386 T HN 0.495 nan 8.240 nan 0.000 0.476 387 P HA 0.394 nan 4.420 nan 0.000 0.279 387 P C -0.902 176.099 177.300 -0.499 0.000 1.252 387 P CA -0.789 62.019 63.100 -0.486 0.000 0.811 387 P CB 0.804 32.068 31.700 -0.727 0.000 1.035 388 K N 1.280 121.449 120.400 -0.386 0.000 2.322 388 K HA 0.331 4.658 4.320 0.012 0.000 0.283 388 K C -0.273 176.117 176.600 -0.349 0.000 1.042 388 K CA 0.210 56.359 56.287 -0.230 0.000 0.958 388 K CB -0.252 32.151 32.500 -0.162 0.000 0.984 388 K HN 0.287 nan 8.250 nan 0.000 0.473 389 F N 2.143 122.025 119.950 -0.113 0.000 2.397 389 F HA 0.330 4.862 4.527 0.009 0.000 0.331 389 F C 0.667 176.459 175.800 -0.012 0.000 1.090 389 F CA -0.408 57.526 58.000 -0.111 0.000 1.065 389 F CB 1.187 40.085 39.000 -0.170 0.000 1.184 389 F HN 0.071 nan 8.300 nan 0.000 0.499 390 K N 5.416 125.907 120.400 0.151 0.000 2.507 390 K HA 0.486 4.813 4.320 0.012 0.000 0.253 390 K C -1.214 175.474 176.600 0.148 0.000 0.969 390 K CA -0.284 56.081 56.287 0.131 0.000 0.908 390 K CB 1.649 34.183 32.500 0.057 0.000 1.127 390 K HN 0.559 nan 8.250 nan 0.000 0.437 391 L N 3.855 125.203 121.223 0.209 0.000 2.346 391 L HA 0.454 4.801 4.340 0.012 0.000 0.274 391 L C -1.909 175.063 176.870 0.170 0.000 1.007 391 L CA -2.158 52.747 54.840 0.108 0.000 0.818 391 L CB 2.111 44.065 42.059 -0.175 0.000 1.284 391 L HN 0.262 nan 8.230 nan 0.000 0.424 392 P HA 0.214 nan 4.420 nan 0.000 0.220 392 P C -0.596 176.937 177.300 0.388 0.000 1.778 392 P CA 0.357 63.573 63.100 0.193 0.000 0.912 392 P CB 0.320 32.110 31.700 0.150 0.000 1.861 393 I N -0.400 120.500 120.570 0.551 0.000 2.752 393 I HA 0.252 4.429 4.170 0.012 0.000 0.295 393 I C -0.998 175.412 176.117 0.489 0.000 1.219 393 I CA -1.009 60.523 61.300 0.387 0.000 1.030 393 I CB 2.894 40.959 38.000 0.109 0.000 1.259 393 I HN -0.128 nan 8.210 nan 0.000 0.423 394 Q N 6.179 126.027 119.800 0.080 0.000 2.259 394 Q HA 0.299 4.646 4.340 0.012 0.000 0.249 394 Q C 0.358 176.497 176.000 0.232 0.000 0.914 394 Q CA -0.907 54.806 55.803 -0.150 0.000 0.904 394 Q CB 1.559 30.045 28.738 -0.419 0.000 1.213 394 Q HN 0.492 nan 8.270 nan 0.000 0.428 395 K N 2.117 122.625 120.400 0.180 0.000 2.015 395 K HA -0.294 4.033 4.320 0.012 0.000 0.216 395 K C 1.725 178.529 176.600 0.340 0.000 1.052 395 K CA 1.998 58.458 56.287 0.289 0.000 0.937 395 K CB -0.269 32.247 32.500 0.027 0.000 0.719 395 K HN 0.821 nan 8.250 nan 0.000 0.446 396 E N 0.449 120.753 120.200 0.173 0.000 2.048 396 E HA -0.225 4.132 4.350 0.012 0.000 0.202 396 E C 1.790 178.513 176.600 0.206 0.000 1.021 396 E CA 2.378 58.873 56.400 0.159 0.000 0.825 396 E CB -0.131 29.607 29.700 0.064 0.000 0.756 396 E HN 0.274 nan 8.360 nan 0.000 0.454 397 T N 0.221 114.881 114.554 0.176 0.000 2.597 397 T HA -0.244 4.113 4.350 0.012 0.000 0.267 397 T C 1.114 175.990 174.700 0.292 0.000 1.053 397 T CA 1.769 63.979 62.100 0.183 0.000 1.165 397 T CB -0.781 68.171 68.868 0.140 0.000 0.863 397 T HN 0.446 nan 8.240 nan 0.000 0.427 398 W N 2.219 123.626 121.300 0.177 0.000 2.311 398 W HA -0.147 4.518 4.660 0.008 0.000 0.326 398 W C 2.433 179.168 176.519 0.360 0.000 1.239 398 W CA 1.470 58.942 57.345 0.213 0.000 1.258 398 W CB -0.474 29.093 29.460 0.178 0.000 1.165 398 W HN 0.159 nan 8.180 nan 0.000 0.466 399 E N -0.521 120.037 120.200 0.597 0.000 2.082 399 E HA -0.304 4.054 4.350 0.012 0.000 0.215 399 E C 1.903 178.663 176.600 0.267 0.000 1.048 399 E CA 2.815 59.550 56.400 0.559 0.000 0.869 399 E CB -1.197 28.774 29.700 0.451 0.000 0.773 399 E HN 0.287 nan 8.360 nan 0.000 0.466 400 T N 1.370 116.037 114.554 0.188 0.000 2.570 400 T HA -0.219 4.138 4.350 0.012 0.000 0.266 400 T C 1.345 176.078 174.700 0.055 0.000 1.071 400 T CA 1.737 63.891 62.100 0.090 0.000 1.172 400 T CB -0.664 68.265 68.868 0.101 0.000 0.864 400 T HN 0.457 nan 8.240 nan 0.000 0.421 401 W N 0.600 121.862 121.300 -0.063 0.000 2.321 401 W HA -0.216 4.454 4.660 0.017 0.000 0.306 401 W C 2.095 178.538 176.519 -0.127 0.000 1.217 401 W CA 1.516 58.783 57.345 -0.131 0.000 1.257 401 W CB -0.770 28.567 29.460 -0.205 0.000 1.145 401 W HN 0.417 nan 8.180 nan 0.000 0.509 402 W N 2.498 123.547 121.300 -0.418 0.000 2.248 402 W HA -0.275 4.391 4.660 0.010 0.000 0.328 402 W C 2.399 178.684 176.519 -0.390 0.000 1.251 402 W CA 3.722 60.741 57.345 -0.543 0.000 1.178 402 W CB -1.168 27.889 29.460 -0.671 0.000 1.167 402 W HN -0.208 nan 8.180 nan 0.000 0.460 403 T N 1.519 115.782 114.554 -0.486 0.000 3.093 403 T HA -0.219 4.138 4.350 0.012 0.000 0.270 403 T C 1.042 175.528 174.700 -0.356 0.000 1.170 403 T CA 1.578 63.307 62.100 -0.618 0.000 1.072 403 T CB -0.651 67.859 68.868 -0.596 0.000 0.863 403 T HN 0.691 nan 8.240 nan 0.000 0.562 404 E N -1.162 118.839 120.200 -0.332 0.000 2.572 404 E HA 0.106 4.463 4.350 0.012 0.000 0.220 404 E C -0.016 176.397 176.600 -0.311 0.000 0.945 404 E CA -0.648 55.583 56.400 -0.282 0.000 1.070 404 E CB 0.123 29.675 29.700 -0.247 0.000 1.090 404 E HN 0.430 nan 8.360 nan 0.000 0.506 405 Y N 2.751 122.669 120.300 -0.638 0.000 2.308 405 Y HA 0.090 4.649 4.550 0.015 0.000 0.329 405 Y C 1.136 176.804 175.900 -0.387 0.000 1.111 405 Y CA -1.765 55.914 58.100 -0.701 0.000 1.179 405 Y CB 0.614 38.444 38.460 -1.051 0.000 1.201 405 Y HN 0.177 nan 8.280 nan 0.000 0.483 406 W N 3.186 124.093 121.300 -0.656 0.000 2.374 406 W HA -0.065 4.604 4.660 0.013 0.000 0.288 406 W C -0.157 176.090 176.519 -0.453 0.000 1.218 406 W CA 0.317 57.366 57.345 -0.493 0.000 1.245 406 W CB -0.454 28.755 29.460 -0.419 0.000 1.126 406 W HN 0.523 nan 8.180 nan 0.000 0.545 407 Q N 1.169 120.140 119.800 -1.381 0.000 2.260 407 Q HA 0.509 4.856 4.340 0.012 0.000 0.242 407 Q C -0.201 175.605 176.000 -0.323 0.000 0.932 407 Q CA -0.315 54.996 55.803 -0.820 0.000 0.891 407 Q CB 1.627 29.568 28.738 -1.329 0.000 1.222 407 Q HN 0.068 nan 8.270 nan 0.000 0.453 408 A N 1.564 124.329 122.820 -0.092 0.000 2.293 408 A HA 0.683 5.010 4.320 0.012 0.000 0.302 408 A C -0.408 177.219 177.584 0.071 0.000 1.119 408 A CA -0.102 51.963 52.037 0.046 0.000 0.823 408 A CB 1.630 20.680 19.000 0.083 0.000 1.097 408 A HN 0.652 nan 8.150 nan 0.000 0.491 409 T N 0.823 115.454 114.554 0.129 0.000 2.886 409 T HA 0.520 4.878 4.350 0.012 0.000 0.330 409 T C -2.274 172.543 174.700 0.195 0.000 1.488 409 T CA -0.364 61.808 62.100 0.120 0.000 1.054 409 T CB 1.033 69.943 68.868 0.070 0.000 1.348 409 T HN 1.296 nan 8.240 nan 0.000 0.489 410 W N 6.318 127.615 121.300 -0.004 0.000 3.405 410 W HA 0.589 5.258 4.660 0.015 0.000 0.329 410 W C -2.546 173.932 176.519 -0.068 0.000 1.142 410 W CA -1.093 56.246 57.345 -0.010 0.000 1.235 410 W CB 0.980 30.431 29.460 -0.015 0.000 1.341 410 W HN 0.684 nan 8.180 nan 0.000 0.481 411 I N 8.554 128.458 120.570 -1.111 0.000 2.354 411 I HA 0.266 4.443 4.170 0.012 0.000 0.292 411 I C -1.254 173.815 176.117 -1.748 0.000 0.989 411 I CA -2.164 58.338 61.300 -1.330 0.000 1.188 411 I CB 2.040 39.214 38.000 -1.378 0.000 1.342 411 I HN 0.157 nan 8.210 nan 0.000 0.457 412 P HA -0.061 nan 4.420 nan 0.000 0.282 412 P C -0.836 176.299 177.300 -0.274 0.000 1.273 412 P CA -0.203 62.584 63.100 -0.521 0.000 0.809 412 P CB 0.123 31.765 31.700 -0.096 0.000 1.246 413 E N 0.077 120.270 120.200 -0.012 0.000 2.366 413 E HA 0.179 4.537 4.350 0.012 0.000 0.266 413 E C -0.344 176.322 176.600 0.111 0.000 1.015 413 E CA -0.316 56.095 56.400 0.018 0.000 0.906 413 E CB -0.136 29.579 29.700 0.025 0.000 0.979 413 E HN 0.457 nan 8.360 nan 0.000 0.443 414 W N 2.396 123.592 121.300 -0.174 0.000 3.217 414 W HA 0.441 5.104 4.660 0.005 0.000 0.323 414 W C -1.475 174.982 176.519 -0.103 0.000 1.216 414 W CA -0.982 56.282 57.345 -0.135 0.000 1.194 414 W CB 0.710 30.024 29.460 -0.244 0.000 1.397 414 W HN 0.711 nan 8.180 nan 0.000 0.537 415 E N 2.795 123.030 120.200 0.057 0.000 2.199 415 E HA 0.423 4.780 4.350 0.012 0.000 0.269 415 E C -1.708 174.987 176.600 0.158 0.000 0.899 415 E CA -0.752 55.591 56.400 -0.095 0.000 0.772 415 E CB 2.333 32.001 29.700 -0.053 0.000 1.155 415 E HN 0.277 nan 8.360 nan 0.000 0.408 416 F N 4.290 124.202 119.950 -0.062 0.000 2.529 416 F HA 0.275 4.800 4.527 -0.004 0.000 0.365 416 F C -0.938 174.927 175.800 0.109 0.000 1.102 416 F CA -0.187 57.902 58.000 0.149 0.000 1.271 416 F CB 1.186 40.228 39.000 0.069 0.000 1.120 416 F HN 0.246 nan 8.300 nan 0.000 0.579 417 V N 7.599 127.052 119.914 -0.768 0.000 2.407 417 V HA 0.282 4.409 4.120 0.012 0.000 0.291 417 V C -0.417 175.051 176.094 -1.043 0.000 1.018 417 V CA -0.818 61.073 62.300 -0.683 0.000 0.842 417 V CB 1.197 32.888 31.823 -0.219 0.000 0.996 417 V HN 0.865 nan 8.190 nan 0.000 0.426 418 N N 4.403 122.585 118.700 -0.863 0.000 2.819 418 N HA 0.187 4.934 4.740 0.012 0.000 0.284 418 N C -0.557 174.853 175.510 -0.166 0.000 1.196 418 N CA 0.003 52.786 53.050 -0.444 0.000 1.114 418 N CB 0.122 38.560 38.487 -0.081 0.000 1.437 418 N HN 0.718 nan 8.380 nan 0.000 0.518 419 T N 2.840 117.312 114.554 -0.136 0.000 2.991 419 T HA 0.283 4.640 4.350 0.012 0.000 0.347 419 T C -2.506 172.197 174.700 0.006 0.000 1.122 419 T CA -1.081 60.994 62.100 -0.041 0.000 1.062 419 T CB 1.540 70.393 68.868 -0.025 0.000 1.043 419 T HN 0.249 nan 8.240 nan 0.000 0.491 420 P HA 0.163 nan 4.420 nan 0.000 0.269 420 P C -2.253 175.059 177.300 0.021 0.000 1.217 420 P CA -0.946 62.175 63.100 0.035 0.000 0.783 420 P CB -0.116 31.601 31.700 0.028 0.000 0.898 421 P HA 0.184 nan 4.420 nan 0.000 0.280 421 P C -0.806 176.536 177.300 0.070 0.000 1.244 421 P CA 0.015 63.136 63.100 0.034 0.000 0.784 421 P CB 0.704 32.418 31.700 0.022 0.000 0.913 422 L N 3.017 124.296 121.223 0.093 0.000 2.349 422 L HA 0.261 4.608 4.340 0.012 0.000 0.275 422 L C 1.069 178.009 176.870 0.117 0.000 1.115 422 L CA -1.113 53.823 54.840 0.160 0.000 0.820 422 L CB 1.123 43.314 42.059 0.221 0.000 1.135 422 L HN 0.259 nan 8.230 nan 0.000 0.445 423 V N 1.653 121.665 119.914 0.163 0.000 2.686 423 V HA 0.521 4.649 4.120 0.012 0.000 0.295 423 V C -0.132 176.005 176.094 0.071 0.000 1.055 423 V CA -0.363 62.026 62.300 0.148 0.000 1.050 423 V CB 0.979 32.931 31.823 0.216 0.000 0.984 423 V HN 0.987 nan 8.190 nan 0.000 0.482 424 K N 3.938 124.347 120.400 0.015 0.000 2.571 424 K HA 0.708 5.035 4.320 0.012 0.000 0.289 424 K C -1.736 174.837 176.600 -0.046 0.000 1.028 424 K CA -1.172 55.077 56.287 -0.063 0.000 0.895 424 K CB 1.864 34.253 32.500 -0.186 0.000 1.534 424 K HN 0.573 nan 8.250 nan 0.000 0.421 425 L N 1.608 122.803 121.223 -0.047 0.000 2.282 425 L HA 0.355 4.703 4.340 0.012 0.000 0.288 425 L C -0.211 176.687 176.870 0.047 0.000 1.033 425 L CA -0.706 54.152 54.840 0.030 0.000 0.807 425 L CB 0.744 42.799 42.059 -0.006 0.000 1.209 425 L HN 0.680 nan 8.230 nan 0.000 0.423 426 W N 3.217 124.505 121.300 -0.020 0.000 3.077 426 W HA 0.056 4.726 4.660 0.018 0.000 0.245 426 W C 0.055 176.726 176.519 0.253 0.000 1.316 426 W CA -0.232 57.184 57.345 0.118 0.000 1.537 426 W CB -0.608 28.960 29.460 0.181 0.000 1.131 426 W HN 0.476 nan 8.180 nan 0.000 0.695 427 Y N -3.113 117.327 120.300 0.233 0.000 2.774 427 Y HA 0.527 5.082 4.550 0.009 0.000 0.346 427 Y C -1.174 174.808 175.900 0.137 0.000 1.222 427 Y CA -2.098 56.095 58.100 0.156 0.000 1.088 427 Y CB 0.377 38.923 38.460 0.144 0.000 1.354 427 Y HN -0.139 nan 8.280 nan 0.000 0.455 428 Q N 2.111 122.083 119.800 0.287 0.000 2.309 428 Q HA 0.546 4.893 4.340 0.012 0.000 0.273 428 Q C -1.689 174.448 176.000 0.228 0.000 1.040 428 Q CA -1.011 54.896 55.803 0.173 0.000 0.834 428 Q CB 3.466 32.268 28.738 0.106 0.000 1.345 428 Q HN 0.745 nan 8.270 nan 0.000 0.414 429 L N 2.146 123.484 121.223 0.192 0.000 2.331 429 L HA 0.201 4.548 4.340 0.012 0.000 0.278 429 L C 0.532 177.486 176.870 0.140 0.000 1.106 429 L CA -0.609 54.323 54.840 0.154 0.000 0.824 429 L CB 0.291 42.406 42.059 0.094 0.000 1.142 429 L HN 0.373 nan 8.230 nan 0.000 0.443 430 E N 3.070 123.376 120.200 0.177 0.000 2.442 430 E HA -0.044 4.313 4.350 0.012 0.000 0.262 430 E C 0.516 177.273 176.600 0.263 0.000 1.004 430 E CA 0.220 56.742 56.400 0.203 0.000 0.928 430 E CB 0.527 30.364 29.700 0.229 0.000 0.937 430 E HN 0.411 nan 8.360 nan 0.000 0.446 431 K N 1.469 121.979 120.400 0.184 0.000 2.486 431 K HA 0.021 4.348 4.320 0.012 0.000 0.194 431 K C 0.167 176.920 176.600 0.256 0.000 1.033 431 K CA 0.537 56.933 56.287 0.181 0.000 1.004 431 K CB 0.456 33.011 32.500 0.092 0.000 0.798 431 K HN 0.348 nan 8.250 nan 0.000 0.495 432 E N 0.696 121.009 120.200 0.189 0.000 2.340 432 E HA 0.272 4.629 4.350 0.012 0.000 0.273 432 E C -2.730 173.523 176.600 -0.578 0.000 0.891 432 E CA -2.451 53.886 56.400 -0.105 0.000 0.757 432 E CB 2.203 31.850 29.700 -0.088 0.000 1.231 432 E HN -0.132 nan 8.360 nan 0.000 0.439 433 P HA 0.087 nan 4.420 nan 0.000 0.266 433 P C -0.082 176.959 177.300 -0.432 0.000 1.193 433 P CA 0.239 62.578 63.100 -1.268 0.000 0.770 433 P CB 0.643 31.839 31.700 -0.841 0.000 0.836 434 I N 1.814 122.260 120.570 -0.207 0.000 2.365 434 I HA 0.190 4.367 4.170 0.012 0.000 0.291 434 I C 0.523 176.606 176.117 -0.057 0.000 1.004 434 I CA -1.122 60.133 61.300 -0.076 0.000 1.311 434 I CB 1.283 39.285 38.000 0.003 0.000 1.401 434 I HN 0.033 nan 8.210 nan 0.000 0.491 435 V N 5.122 125.010 119.914 -0.043 0.000 2.546 435 V HA 0.403 4.531 4.120 0.012 0.000 0.284 435 V C 1.135 177.223 176.094 -0.009 0.000 1.050 435 V CA 0.328 62.611 62.300 -0.028 0.000 0.981 435 V CB 0.716 32.523 31.823 -0.027 0.000 0.990 435 V HN 1.149 nan 8.190 nan 0.000 0.474 436 G N 3.411 112.209 108.800 -0.003 0.000 2.148 436 G HA2 -0.083 3.884 3.960 0.012 0.000 0.254 436 G HA3 -0.083 3.884 3.960 0.012 0.000 0.254 436 G C 0.246 175.155 174.900 0.016 0.000 0.981 436 G CA 0.155 45.258 45.100 0.006 0.000 0.670 436 G HN 1.513 nan 8.290 nan 0.000 0.528 437 A N -0.137 122.696 122.820 0.022 0.000 2.317 437 A HA 0.751 5.078 4.320 0.012 0.000 0.327 437 A C 0.318 177.937 177.584 0.058 0.000 1.178 437 A CA 0.224 52.288 52.037 0.045 0.000 0.817 437 A CB 0.844 19.874 19.000 0.050 0.000 1.189 437 A HN 0.595 nan 8.150 nan 0.000 0.489 438 E N 0.995 121.245 120.200 0.082 0.000 2.436 438 E HA 0.175 4.532 4.350 0.012 0.000 0.262 438 E C -0.642 176.023 176.600 0.109 0.000 1.063 438 E CA 0.467 56.899 56.400 0.053 0.000 0.944 438 E CB 0.435 30.153 29.700 0.030 0.000 0.950 438 E HN 0.529 nan 8.360 nan 0.000 0.444 439 T N 4.296 118.858 114.554 0.013 0.000 2.791 439 T HA 0.351 4.708 4.350 0.012 0.000 0.288 439 T C -1.099 173.595 174.700 -0.011 0.000 0.999 439 T CA -0.425 61.703 62.100 0.046 0.000 0.952 439 T CB 0.057 68.939 68.868 0.023 0.000 0.938 439 T HN 0.222 nan 8.240 nan 0.000 0.444 440 F N 2.727 122.583 119.950 -0.156 0.000 2.415 440 F HA 0.459 4.994 4.527 0.013 0.000 0.348 440 F C -0.215 175.476 175.800 -0.182 0.000 1.119 440 F CA -1.253 56.671 58.000 -0.126 0.000 1.069 440 F CB 0.792 39.645 39.000 -0.246 0.000 1.124 440 F HN 0.498 nan 8.300 nan 0.000 0.472 441 Y N 3.112 123.528 120.300 0.194 0.000 2.385 441 Y HA 0.491 5.048 4.550 0.013 0.000 0.341 441 Y C 0.199 176.216 175.900 0.195 0.000 0.965 441 Y CA -1.078 57.109 58.100 0.144 0.000 1.180 441 Y CB 1.103 39.613 38.460 0.083 0.000 1.139 441 Y HN 0.433 nan 8.280 nan 0.000 0.502 442 V N 0.425 120.488 119.914 0.248 0.000 2.834 442 V HA 0.777 4.904 4.120 0.012 0.000 0.313 442 V C -0.608 175.593 176.094 0.177 0.000 1.060 442 V CA -0.287 62.156 62.300 0.239 0.000 0.989 442 V CB 2.169 34.103 31.823 0.186 0.000 1.041 442 V HN 0.688 nan 8.190 nan 0.000 0.459 456 G N 0.466 109.304 108.800 0.063 0.000 2.341 456 G HA2 0.763 4.731 3.960 0.012 0.000 0.299 456 G HA3 0.763 4.731 3.960 0.012 0.000 0.299 456 G C -1.284 173.691 174.900 0.126 0.000 1.274 456 G CA 0.419 45.527 45.100 0.015 0.000 0.853 456 G HN 2.005 nan 8.290 nan 0.000 0.493 457 Y N -1.908 118.460 120.300 0.113 0.000 2.689 457 Y HA 0.838 5.395 4.550 0.012 0.000 0.333 457 Y C -0.718 175.252 175.900 0.116 0.000 1.190 457 Y CA -1.434 56.759 58.100 0.156 0.000 1.063 457 Y CB 1.598 40.215 38.460 0.262 0.000 1.294 457 Y HN 1.377 nan 8.280 nan 0.000 0.466 458 V N -0.647 119.544 119.914 0.462 0.000 2.752 458 V HA 0.772 4.899 4.120 0.012 0.000 0.302 458 V C -0.554 175.688 176.094 0.246 0.000 1.133 458 V CA -0.088 62.368 62.300 0.260 0.000 0.919 458 V CB 0.765 32.653 31.823 0.108 0.000 1.026 458 V HN 1.383 nan 8.190 nan 0.000 0.429 459 T N 0.518 115.111 114.554 0.064 0.000 2.952 459 T HA 0.376 4.733 4.350 0.012 0.000 0.286 459 T C 1.187 175.863 174.700 -0.039 0.000 1.024 459 T CA -0.011 62.014 62.100 -0.125 0.000 1.029 459 T CB 1.656 70.144 68.868 -0.634 0.000 1.094 459 T HN 1.015 nan 8.240 nan 0.000 0.515 460 N N 1.703 120.404 118.700 0.002 0.000 2.272 460 N HA -0.180 4.567 4.740 0.012 0.000 0.185 460 N C 1.107 176.596 175.510 -0.035 0.000 1.014 460 N CA 0.901 53.962 53.050 0.019 0.000 0.870 460 N CB -0.334 38.187 38.487 0.057 0.000 0.975 460 N HN 0.676 nan 8.380 nan 0.000 0.433 461 R N -0.139 120.311 120.500 -0.083 0.000 2.449 461 R HA 0.176 4.523 4.340 0.012 0.000 0.262 461 R C 0.791 177.056 176.300 -0.057 0.000 1.006 461 R CA 0.389 56.447 56.100 -0.069 0.000 1.104 461 R CB -0.145 30.105 30.300 -0.083 0.000 1.206 461 R HN 0.433 nan 8.270 nan 0.000 0.538 462 G N 1.533 110.303 108.800 -0.049 0.000 2.184 462 G HA2 -0.345 3.623 3.960 0.012 0.000 0.264 462 G HA3 -0.345 3.623 3.960 0.012 0.000 0.264 462 G C 0.120 175.011 174.900 -0.015 0.000 0.975 462 G CA -0.005 45.077 45.100 -0.030 0.000 0.642 462 G HN 0.323 nan 8.290 nan 0.000 0.536 463 R N 0.534 121.026 120.500 -0.013 0.000 2.531 463 R HA 0.573 4.920 4.340 0.012 0.000 0.273 463 R C 0.431 176.798 176.300 0.112 0.000 1.070 463 R CA 0.130 56.263 56.100 0.056 0.000 1.112 463 R CB 0.625 30.980 30.300 0.092 0.000 1.049 463 R HN 0.673 nan 8.270 nan 0.000 0.508 464 Q N 0.599 120.410 119.800 0.019 0.000 2.435 464 Q HA 0.458 4.805 4.340 0.012 0.000 0.282 464 Q C -1.513 174.243 176.000 -0.408 0.000 1.020 464 Q CA -1.198 54.480 55.803 -0.207 0.000 0.820 464 Q CB 2.441 31.110 28.738 -0.115 0.000 1.436 464 Q HN 0.449 nan 8.270 nan 0.000 0.395 465 K N 1.412 121.364 120.400 -0.747 0.000 2.896 465 K HA 0.305 4.632 4.320 0.012 0.000 0.228 465 K C -1.862 174.524 176.600 -0.357 0.000 1.151 465 K CA -0.220 55.753 56.287 -0.524 0.000 1.035 465 K CB 1.499 33.619 32.500 -0.633 0.000 1.263 465 K HN 0.537 nan 8.250 nan 0.000 0.574 466 V N 3.841 123.636 119.914 -0.197 0.000 2.427 466 V HA 0.321 4.448 4.120 0.012 0.000 0.268 466 V C -0.244 175.811 176.094 -0.064 0.000 1.046 466 V CA -0.493 61.742 62.300 -0.108 0.000 0.970 466 V CB 1.167 32.949 31.823 -0.068 0.000 1.001 466 V HN 0.339 nan 8.190 nan 0.000 0.476 467 V N 4.381 124.275 119.914 -0.034 0.000 2.531 467 V HA 0.423 4.550 4.120 0.012 0.000 0.301 467 V C 0.193 176.294 176.094 0.012 0.000 1.034 467 V CA -0.659 61.637 62.300 -0.006 0.000 0.865 467 V CB 2.326 34.155 31.823 0.010 0.000 0.995 467 V HN 0.937 nan 8.190 nan 0.000 0.424 468 T N 4.213 118.774 114.554 0.012 0.000 2.728 468 T HA 0.628 4.985 4.350 0.012 0.000 0.296 468 T C -0.414 174.300 174.700 0.025 0.000 0.940 468 T CA -0.599 61.512 62.100 0.018 0.000 1.013 468 T CB 0.668 69.543 68.868 0.012 0.000 0.912 468 T HN 0.224 nan 8.240 nan 0.000 0.484 469 L N 4.145 125.387 121.223 0.032 0.000 2.360 469 L HA 0.575 4.922 4.340 0.012 0.000 0.271 469 L C 1.090 177.977 176.870 0.029 0.000 1.057 469 L CA -0.409 54.452 54.840 0.036 0.000 0.803 469 L CB 1.435 43.522 42.059 0.047 0.000 1.207 469 L HN 0.976 nan 8.230 nan 0.000 0.445 470 T N -2.885 111.685 114.554 0.027 0.000 2.950 470 T HA 0.402 4.759 4.350 0.012 0.000 0.288 470 T C -0.126 174.587 174.700 0.022 0.000 1.035 470 T CA -0.609 61.504 62.100 0.022 0.000 1.028 470 T CB 1.783 70.662 68.868 0.018 0.000 1.109 470 T HN 0.531 nan 8.240 nan 0.000 0.514 471 D N -0.280 120.131 120.400 0.018 0.000 2.751 471 D HA -0.137 4.510 4.640 0.012 0.000 0.233 471 D C 0.223 176.535 176.300 0.020 0.000 1.149 471 D CA 1.530 55.540 54.000 0.017 0.000 0.682 471 D CB -1.427 39.382 40.800 0.015 0.000 1.068 471 D HN 0.804 nan 8.370 nan 0.000 0.429 472 T N -1.699 112.868 114.554 0.022 0.000 2.880 472 T HA 0.645 5.002 4.350 0.012 0.000 0.279 472 T C 0.170 174.883 174.700 0.022 0.000 0.990 472 T CA 0.034 62.150 62.100 0.027 0.000 0.938 472 T CB 1.458 70.347 68.868 0.035 0.000 1.206 472 T HN -0.002 nan 8.240 nan 0.000 0.573 473 T N 2.015 116.584 114.554 0.025 0.000 2.906 473 T HA 0.341 4.699 4.350 0.012 0.000 0.295 473 T C 0.961 175.669 174.700 0.014 0.000 1.061 473 T CA -0.814 61.292 62.100 0.010 0.000 1.000 473 T CB 1.549 70.416 68.868 -0.001 0.000 1.103 473 T HN 0.573 nan 8.240 nan 0.000 0.486 474 N N 0.950 119.648 118.700 -0.003 0.000 2.137 474 N HA -0.126 4.621 4.740 0.012 0.000 0.190 474 N C 1.751 177.272 175.510 0.018 0.000 1.017 474 N CA 1.490 54.544 53.050 0.007 0.000 0.859 474 N CB 0.007 38.489 38.487 -0.009 0.000 1.002 474 N HN 0.598 nan 8.380 nan 0.000 0.428 475 Q N 0.399 120.178 119.800 -0.035 0.000 2.062 475 Q HA 0.079 4.426 4.340 0.012 0.000 0.196 475 Q C 1.754 177.857 176.000 0.171 0.000 0.967 475 Q CA 0.753 56.541 55.803 -0.025 0.000 0.832 475 Q CB 0.004 28.482 28.738 -0.434 0.000 0.899 475 Q HN 0.258 nan 8.270 nan 0.000 0.442 476 K N -0.063 120.405 120.400 0.113 0.000 2.362 476 K HA -0.089 4.238 4.320 0.012 0.000 0.200 476 K C 1.977 178.643 176.600 0.109 0.000 1.046 476 K CA 1.016 57.379 56.287 0.126 0.000 0.952 476 K CB 0.048 32.596 32.500 0.080 0.000 0.753 476 K HN 0.102 nan 8.250 nan 0.000 0.466 477 T N 0.493 115.106 114.554 0.099 0.000 2.937 477 T HA -0.037 4.320 4.350 0.012 0.000 0.260 477 T C 1.309 176.077 174.700 0.114 0.000 1.051 477 T CA 0.894 63.050 62.100 0.093 0.000 1.141 477 T CB 0.124 69.036 68.868 0.072 0.000 0.879 477 T HN 0.255 nan 8.240 nan 0.000 0.459 478 E N 0.469 120.750 120.200 0.136 0.000 2.204 478 E HA -0.073 4.284 4.350 0.012 0.000 0.195 478 E C 1.927 178.612 176.600 0.141 0.000 0.990 478 E CA 0.622 57.113 56.400 0.151 0.000 0.821 478 E CB -0.020 29.798 29.700 0.198 0.000 0.750 478 E HN 0.269 nan 8.360 nan 0.000 0.477 479 L N 1.005 122.315 121.223 0.145 0.000 2.131 479 L HA -0.122 4.225 4.340 0.012 0.000 0.206 479 L C 2.272 179.209 176.870 0.111 0.000 1.087 479 L CA 1.512 56.411 54.840 0.098 0.000 0.767 479 L CB -0.824 41.290 42.059 0.092 0.000 0.917 479 L HN 0.093 nan 8.230 nan 0.000 0.441 480 Q N -0.478 119.398 119.800 0.127 0.000 2.030 480 Q HA -0.170 4.177 4.340 0.012 0.000 0.204 480 Q C 2.249 178.361 176.000 0.187 0.000 0.986 480 Q CA 1.822 57.725 55.803 0.166 0.000 0.843 480 Q CB -0.372 28.446 28.738 0.135 0.000 0.904 480 Q HN 0.487 nan 8.270 nan 0.000 0.420 481 A N 1.219 124.129 122.820 0.151 0.000 1.852 481 A HA -0.254 4.073 4.320 0.012 0.000 0.217 481 A C 2.217 179.887 177.584 0.143 0.000 1.215 481 A CA 1.986 54.120 52.037 0.161 0.000 0.641 481 A CB -1.154 17.936 19.000 0.150 0.000 0.838 481 A HN 0.394 nan 8.150 nan 0.000 0.450 482 I N -1.971 118.663 120.570 0.107 0.000 2.143 482 I HA -0.358 3.820 4.170 0.012 0.000 0.245 482 I C 2.484 178.625 176.117 0.040 0.000 1.068 482 I CA 2.307 63.635 61.300 0.046 0.000 1.326 482 I CB -0.510 37.511 38.000 0.035 0.000 1.028 482 I HN 0.596 nan 8.210 nan 0.000 0.412 483 Y N 1.272 121.549 120.300 -0.038 0.000 2.053 483 Y HA -0.301 4.256 4.550 0.011 0.000 0.277 483 Y C 2.399 178.266 175.900 -0.055 0.000 1.159 483 Y CA 1.548 59.616 58.100 -0.054 0.000 1.125 483 Y CB -0.720 37.727 38.460 -0.022 0.000 0.969 483 Y HN 0.050 nan 8.280 nan 0.000 0.492 484 L N -0.291 120.860 121.223 -0.120 0.000 1.997 484 L HA -0.348 3.999 4.340 0.012 0.000 0.216 484 L C 2.585 179.333 176.870 -0.203 0.000 1.074 484 L CA 1.981 56.734 54.840 -0.143 0.000 0.763 484 L CB -1.074 41.071 42.059 0.144 0.000 0.890 484 L HN 0.450 nan 8.230 nan 0.000 0.434 485 A N -0.293 122.386 122.820 -0.235 0.000 1.917 485 A HA -0.254 4.074 4.320 0.012 0.000 0.219 485 A C 2.168 179.252 177.584 -0.833 0.000 1.182 485 A CA 1.850 53.457 52.037 -0.717 0.000 0.633 485 A CB -0.760 17.898 19.000 -0.570 0.000 0.819 485 A HN 0.499 nan 8.150 nan 0.000 0.448 486 L N -1.100 119.827 121.223 -0.493 0.000 2.017 486 L HA -0.266 4.081 4.340 0.012 0.000 0.208 486 L C 2.984 179.637 176.870 -0.363 0.000 1.073 486 L CA 1.724 56.330 54.840 -0.390 0.000 0.745 486 L CB -0.632 41.300 42.059 -0.212 0.000 0.894 486 L HN 0.517 nan 8.230 nan 0.000 0.432 487 Q N -0.082 119.475 119.800 -0.405 0.000 2.002 487 Q HA -0.235 4.112 4.340 0.012 0.000 0.204 487 Q C 1.658 177.536 176.000 -0.204 0.000 0.988 487 Q CA 1.882 57.490 55.803 -0.324 0.000 0.843 487 Q CB -0.160 28.322 28.738 -0.427 0.000 0.908 487 Q HN 0.469 nan 8.270 nan 0.000 0.420 488 D N 0.442 120.730 120.400 -0.187 0.000 2.348 488 D HA -0.037 4.610 4.640 0.012 0.000 0.216 488 D C 0.599 176.892 176.300 -0.011 0.000 0.970 488 D CA 0.459 54.439 54.000 -0.033 0.000 0.889 488 D CB -0.063 40.825 40.800 0.148 0.000 0.912 488 D HN 0.165 nan 8.370 nan 0.000 0.524 489 S N -0.617 114.939 115.700 -0.240 0.000 2.652 489 S HA 0.597 5.074 4.470 0.012 0.000 0.270 489 S C 0.881 175.455 174.600 -0.043 0.000 1.243 489 S CA -0.598 57.520 58.200 -0.137 0.000 0.999 489 S CB 1.838 64.693 63.200 -0.575 0.000 0.973 489 S HN 0.089 nan 8.310 nan 0.000 0.544 490 G N -0.131 108.691 108.800 0.035 0.000 2.494 490 G HA2 0.372 4.339 3.960 0.012 0.000 0.270 490 G HA3 0.372 4.339 3.960 0.012 0.000 0.270 490 G C 0.491 175.389 174.900 -0.003 0.000 1.423 490 G CA -0.688 44.425 45.100 0.023 0.000 1.055 490 G HN 0.569 nan 8.290 nan 0.000 0.536 491 L N -0.330 120.899 121.223 0.009 0.000 2.201 491 L HA 0.132 4.479 4.340 0.012 0.000 0.212 491 L C 1.189 178.064 176.870 0.009 0.000 1.105 491 L CA 1.246 56.090 54.840 0.006 0.000 0.775 491 L CB -0.477 41.592 42.059 0.015 0.000 0.913 491 L HN 0.477 nan 8.230 nan 0.000 0.440 492 E N -1.178 119.033 120.200 0.019 0.000 2.224 492 E HA 0.589 4.946 4.350 0.012 0.000 0.265 492 E C -1.282 175.341 176.600 0.037 0.000 0.878 492 E CA -0.438 55.979 56.400 0.029 0.000 0.759 492 E CB 2.487 32.209 29.700 0.035 0.000 1.164 492 E HN -0.200 nan 8.360 nan 0.000 0.414 493 V N 1.807 121.739 119.914 0.029 0.000 3.007 493 V HA 0.434 4.561 4.120 0.012 0.000 0.311 493 V C -0.584 175.554 176.094 0.073 0.000 1.120 493 V CA -1.211 61.113 62.300 0.041 0.000 0.980 493 V CB 2.310 34.076 31.823 -0.095 0.000 1.033 493 V HN 0.591 nan 8.190 nan 0.000 0.429 494 N N 2.400 121.170 118.700 0.118 0.000 2.392 494 N HA 0.712 5.459 4.740 0.012 0.000 0.283 494 N C -1.241 174.322 175.510 0.088 0.000 1.003 494 N CA -0.258 52.879 53.050 0.145 0.000 0.892 494 N CB 2.350 40.908 38.487 0.118 0.000 1.193 494 N HN 0.630 nan 8.380 nan 0.000 0.487 495 I N 1.541 122.135 120.570 0.040 0.000 2.498 495 I HA 0.354 4.531 4.170 0.012 0.000 0.290 495 I C -0.507 175.566 176.117 -0.074 0.000 1.032 495 I CA -1.015 60.262 61.300 -0.038 0.000 1.073 495 I CB 2.244 40.197 38.000 -0.079 0.000 1.251 495 I HN -0.032 nan 8.210 nan 0.000 0.426 496 V N 4.635 124.455 119.914 -0.156 0.000 2.384 496 V HA 0.497 4.624 4.120 0.012 0.000 0.287 496 V C 0.020 176.079 176.094 -0.057 0.000 1.020 496 V CA -0.296 61.906 62.300 -0.163 0.000 0.850 496 V CB 1.583 33.153 31.823 -0.422 0.000 0.987 496 V HN 0.814 nan 8.190 nan 0.000 0.436 497 T N 1.677 116.230 114.554 -0.002 0.000 2.907 497 T HA 0.453 4.810 4.350 0.012 0.000 0.290 497 T C 0.134 174.844 174.700 0.016 0.000 1.066 497 T CA -0.268 61.862 62.100 0.051 0.000 1.012 497 T CB 1.860 70.786 68.868 0.096 0.000 1.184 497 T HN 0.849 nan 8.240 nan 0.000 0.522 498 D N 0.038 120.468 120.400 0.051 0.000 2.441 498 D HA 0.153 4.800 4.640 0.012 0.000 0.210 498 D C 0.678 177.175 176.300 0.328 0.000 1.102 498 D CA -0.082 53.904 54.000 -0.023 0.000 0.840 498 D CB -0.120 40.660 40.800 -0.032 0.000 0.990 498 D HN 0.285 nan 8.370 nan 0.000 0.505 499 S N 0.653 116.539 115.700 0.311 0.000 2.429 499 S HA 0.031 4.508 4.470 0.012 0.000 0.292 499 S C 1.168 175.965 174.600 0.328 0.000 1.183 499 S CA -0.333 58.054 58.200 0.313 0.000 1.088 499 S CB 0.507 63.851 63.200 0.240 0.000 1.018 499 S HN 0.127 nan 8.310 nan 0.000 0.511 500 Q N 3.711 123.674 119.800 0.271 0.000 2.084 500 Q HA -0.182 4.165 4.340 0.012 0.000 0.202 500 Q C 1.352 177.360 176.000 0.013 0.000 0.978 500 Q CA 1.770 57.544 55.803 -0.048 0.000 0.844 500 Q CB -0.383 28.262 28.738 -0.156 0.000 0.898 500 Q HN 0.991 nan 8.270 nan 0.000 0.426 501 Y N 1.669 121.963 120.300 -0.009 0.000 1.993 501 Y HA -0.350 4.208 4.550 0.013 0.000 0.267 501 Y C 2.381 178.281 175.900 0.000 0.000 1.155 501 Y CA 1.772 59.870 58.100 -0.003 0.000 1.105 501 Y CB -0.888 37.588 38.460 0.026 0.000 0.960 501 Y HN 0.073 nan 8.280 nan 0.000 0.486 502 A N 0.535 123.206 122.820 -0.247 0.000 1.892 502 A HA -0.263 4.065 4.320 0.012 0.000 0.218 502 A C 2.322 179.783 177.584 -0.205 0.000 1.188 502 A CA 2.101 53.940 52.037 -0.328 0.000 0.631 502 A CB -1.528 17.433 19.000 -0.065 0.000 0.822 502 A HN 0.676 nan 8.150 nan 0.000 0.447 503 L N 0.018 121.193 121.223 -0.081 0.000 1.990 503 L HA -0.137 4.210 4.340 0.012 0.000 0.213 503 L C 2.445 179.260 176.870 -0.092 0.000 1.072 503 L CA 2.690 57.493 54.840 -0.061 0.000 0.755 503 L CB -1.071 40.960 42.059 -0.048 0.000 0.889 503 L HN 0.327 nan 8.230 nan 0.000 0.432 504 G N -0.248 108.479 108.800 -0.121 0.000 2.459 504 G HA2 -0.275 3.692 3.960 0.012 0.000 0.217 504 G HA3 -0.275 3.692 3.960 0.012 0.000 0.217 504 G C 1.598 176.474 174.900 -0.040 0.000 1.183 504 G CA 1.290 46.341 45.100 -0.082 0.000 0.776 504 G HN 0.506 nan 8.290 nan 0.000 0.552 505 I N 0.282 120.753 120.570 -0.164 0.000 2.091 505 I HA -0.214 3.963 4.170 0.012 0.000 0.239 505 I C 2.674 178.745 176.117 -0.077 0.000 1.061 505 I CA 1.145 62.326 61.300 -0.199 0.000 1.317 505 I CB -0.340 37.361 38.000 -0.498 0.000 1.031 505 I HN 0.109 nan 8.210 nan 0.000 0.401 506 I N 0.323 120.847 120.570 -0.076 0.000 2.202 506 I HA -0.292 3.885 4.170 0.012 0.000 0.242 506 I C 2.623 178.806 176.117 0.110 0.000 1.091 506 I CA 1.437 62.756 61.300 0.031 0.000 1.368 506 I CB -0.579 37.421 38.000 -0.000 0.000 1.058 506 I HN 0.215 nan 8.210 nan 0.000 0.410 507 Q N 0.114 119.951 119.800 0.061 0.000 2.248 507 Q HA -0.227 4.120 4.340 0.012 0.000 0.208 507 Q C 2.138 178.232 176.000 0.156 0.000 0.984 507 Q CA 1.554 57.405 55.803 0.081 0.000 0.875 507 Q CB -0.191 28.567 28.738 0.034 0.000 0.910 507 Q HN 0.618 nan 8.270 nan 0.000 0.433 508 A N -0.094 122.853 122.820 0.213 0.000 2.206 508 A HA -0.103 4.224 4.320 0.012 0.000 0.211 508 A C 0.356 178.160 177.584 0.367 0.000 1.158 508 A CA 0.428 52.674 52.037 0.348 0.000 0.761 508 A CB 0.017 19.253 19.000 0.394 0.000 0.801 508 A HN 0.499 nan 8.150 nan 0.000 0.473 509 Q N -1.252 118.695 119.800 0.246 0.000 2.460 509 Q HA -0.124 4.223 4.340 0.012 0.000 0.311 509 Q C -2.342 173.680 176.000 0.036 0.000 1.396 509 Q CA 0.423 56.285 55.803 0.099 0.000 0.838 509 Q CB -1.677 27.080 28.738 0.032 0.000 1.140 509 Q HN 0.614 nan 8.270 nan 0.000 0.415 510 P HA 0.015 nan 4.420 nan 0.000 0.274 510 P C -0.133 177.228 177.300 0.101 0.000 1.231 510 P CA 0.329 63.482 63.100 0.088 0.000 0.790 510 P CB 0.768 32.542 31.700 0.123 0.000 0.951 511 D N -0.575 119.831 120.400 0.009 0.000 2.503 511 D HA 0.080 4.728 4.640 0.012 0.000 0.218 511 D C 0.075 176.306 176.300 -0.115 0.000 1.183 511 D CA -0.050 53.913 54.000 -0.063 0.000 0.827 511 D CB 0.138 40.845 40.800 -0.154 0.000 1.034 511 D HN 0.526 nan 8.370 nan 0.000 0.510 512 Q N -1.772 118.010 119.800 -0.030 0.000 2.438 512 Q HA 0.608 4.955 4.340 0.012 0.000 0.272 512 Q C -1.606 174.421 176.000 0.045 0.000 0.994 512 Q CA -0.935 54.853 55.803 -0.026 0.000 0.887 512 Q CB 1.692 30.411 28.738 -0.032 0.000 1.432 512 Q HN -0.050 nan 8.270 nan 0.000 0.392 513 S N -0.124 115.602 115.700 0.044 0.000 2.596 513 S HA 0.286 4.763 4.470 0.012 0.000 0.270 513 S C -0.236 174.388 174.600 0.040 0.000 1.155 513 S CA -0.435 57.825 58.200 0.101 0.000 0.827 513 S CB 1.821 65.173 63.200 0.253 0.000 1.130 513 S HN 0.657 nan 8.310 nan 0.000 0.467 514 E N 1.134 121.343 120.200 0.015 0.000 2.152 514 E HA 0.026 4.384 4.350 0.012 0.000 0.192 514 E C 0.838 177.449 176.600 0.018 0.000 0.983 514 E CA 0.524 56.922 56.400 -0.003 0.000 0.818 514 E CB -0.358 29.323 29.700 -0.031 0.000 0.758 514 E HN 0.452 nan 8.360 nan 0.000 0.467 515 S N 0.944 116.680 115.700 0.060 0.000 2.531 515 S HA -0.001 4.476 4.470 0.012 0.000 0.279 515 S C 1.071 175.678 174.600 0.012 0.000 1.305 515 S CA -0.279 57.956 58.200 0.058 0.000 1.058 515 S CB 1.281 64.556 63.200 0.124 0.000 0.899 515 S HN 0.123 nan 8.310 nan 0.000 0.493 516 E N 3.902 124.090 120.200 -0.019 0.000 2.046 516 E HA -0.103 4.254 4.350 0.012 0.000 0.190 516 E C 1.859 178.391 176.600 -0.114 0.000 0.982 516 E CA 0.760 57.126 56.400 -0.057 0.000 0.800 516 E CB -0.132 29.536 29.700 -0.053 0.000 0.756 516 E HN 0.860 nan 8.360 nan 0.000 0.449 517 L N 0.776 121.927 121.223 -0.121 0.000 1.991 517 L HA -0.288 4.060 4.340 0.012 0.000 0.221 517 L C 2.511 179.229 176.870 -0.253 0.000 1.079 517 L CA 1.657 56.362 54.840 -0.225 0.000 0.778 517 L CB -0.449 41.533 42.059 -0.128 0.000 0.893 517 L HN 0.111 nan 8.230 nan 0.000 0.437 518 V N 0.348 120.186 119.914 -0.127 0.000 2.231 518 V HA -0.394 3.733 4.120 0.012 0.000 0.250 518 V C 2.248 178.266 176.094 -0.127 0.000 1.058 518 V CA 2.405 64.638 62.300 -0.112 0.000 1.022 518 V CB -0.977 30.827 31.823 -0.031 0.000 0.640 518 V HN 0.565 nan 8.190 nan 0.000 0.445 519 N N -0.055 118.585 118.700 -0.100 0.000 2.192 519 N HA -0.233 4.514 4.740 0.012 0.000 0.188 519 N C 1.888 177.312 175.510 -0.145 0.000 1.013 519 N CA 1.671 54.657 53.050 -0.106 0.000 0.863 519 N CB -0.282 38.153 38.487 -0.087 0.000 0.990 519 N HN 0.673 nan 8.380 nan 0.000 0.430 520 Q N 0.462 120.125 119.800 -0.229 0.000 2.079 520 Q HA -0.008 4.339 4.340 0.012 0.000 0.200 520 Q C 2.206 178.092 176.000 -0.191 0.000 0.974 520 Q CA 0.860 56.489 55.803 -0.291 0.000 0.840 520 Q CB -0.034 28.288 28.738 -0.694 0.000 0.898 520 Q HN 0.438 nan 8.270 nan 0.000 0.430 521 I N 0.702 121.119 120.570 -0.255 0.000 2.202 521 I HA -0.259 3.918 4.170 0.012 0.000 0.242 521 I C 2.289 178.341 176.117 -0.108 0.000 1.091 521 I CA 1.050 62.309 61.300 -0.067 0.000 1.368 521 I CB -0.356 37.587 38.000 -0.096 0.000 1.058 521 I HN 0.196 nan 8.210 nan 0.000 0.410 522 I N 0.671 121.158 120.570 -0.138 0.000 2.163 522 I HA -0.304 3.873 4.170 0.012 0.000 0.243 522 I C 2.569 178.584 176.117 -0.170 0.000 1.085 522 I CA 1.500 62.698 61.300 -0.170 0.000 1.347 522 I CB -0.459 37.494 38.000 -0.078 0.000 1.044 522 I HN 0.228 nan 8.210 nan 0.000 0.408 523 E N 0.683 120.821 120.200 -0.104 0.000 2.058 523 E HA -0.246 4.112 4.350 0.012 0.000 0.194 523 E C 2.242 178.816 176.600 -0.042 0.000 0.997 523 E CA 1.372 57.736 56.400 -0.060 0.000 0.801 523 E CB -0.052 29.629 29.700 -0.031 0.000 0.746 523 E HN 0.314 nan 8.360 nan 0.000 0.450 524 Q N -0.057 119.731 119.800 -0.019 0.000 2.045 524 Q HA -0.176 4.171 4.340 0.012 0.000 0.206 524 Q C 2.501 178.440 176.000 -0.102 0.000 0.991 524 Q CA 1.370 57.159 55.803 -0.023 0.000 0.851 524 Q CB -0.572 28.187 28.738 0.035 0.000 0.911 524 Q HN 0.374 nan 8.270 nan 0.000 0.418 525 L N 0.181 121.275 121.223 -0.215 0.000 2.042 525 L HA -0.205 4.142 4.340 0.012 0.000 0.210 525 L C 2.427 179.135 176.870 -0.269 0.000 1.076 525 L CA 0.964 55.579 54.840 -0.375 0.000 0.749 525 L CB -0.545 41.004 42.059 -0.850 0.000 0.893 525 L HN 0.194 nan 8.230 nan 0.000 0.432 526 I N -0.536 119.934 120.570 -0.168 0.000 2.335 526 I HA -0.281 3.896 4.170 0.012 0.000 0.251 526 I C 2.481 178.652 176.117 0.091 0.000 1.129 526 I CA 1.095 62.450 61.300 0.091 0.000 1.402 526 I CB -0.269 37.849 38.000 0.196 0.000 1.069 526 I HN 0.165 nan 8.210 nan 0.000 0.424 527 K N 1.139 121.557 120.400 0.030 0.000 2.031 527 K HA -0.010 4.317 4.320 0.012 0.000 0.205 527 K C 0.641 177.255 176.600 0.024 0.000 1.049 527 K CA 0.787 57.094 56.287 0.034 0.000 0.939 527 K CB -0.099 32.409 32.500 0.013 0.000 0.717 527 K HN 0.004 nan 8.250 nan 0.000 0.438 528 K N 1.102 121.500 120.400 -0.004 0.000 2.542 528 K HA -0.133 4.194 4.320 0.012 0.000 0.276 528 K C 1.052 177.672 176.600 0.032 0.000 0.963 528 K CA 0.442 56.728 56.287 -0.000 0.000 0.975 528 K CB 0.479 32.964 32.500 -0.026 0.000 0.901 528 K HN 0.067 nan 8.250 nan 0.000 0.506 529 E N 1.491 121.710 120.200 0.032 0.000 2.140 529 E HA -0.011 4.346 4.350 0.012 0.000 0.191 529 E C -0.492 176.141 176.600 0.055 0.000 0.973 529 E CA 1.373 57.799 56.400 0.043 0.000 0.829 529 E CB 0.472 30.193 29.700 0.034 0.000 0.781 529 E HN 0.410 nan 8.360 nan 0.000 0.466 530 K N -0.694 119.737 120.400 0.051 0.000 2.542 530 K HA 0.509 4.836 4.320 0.012 0.000 0.259 530 K C -1.766 174.873 176.600 0.066 0.000 0.932 530 K CA -0.752 55.576 56.287 0.069 0.000 0.820 530 K CB 2.988 35.526 32.500 0.064 0.000 1.345 530 K HN -0.209 nan 8.250 nan 0.000 0.432 531 V N 2.387 122.356 119.914 0.091 0.000 2.733 531 V HA 0.361 4.488 4.120 0.012 0.000 0.306 531 V C -1.737 174.442 176.094 0.142 0.000 1.084 531 V CA -0.921 61.426 62.300 0.079 0.000 0.905 531 V CB 1.794 33.628 31.823 0.018 0.000 1.010 531 V HN 0.771 nan 8.190 nan 0.000 0.424 532 Y N 5.219 125.525 120.300 0.010 0.000 2.338 532 Y HA 0.798 5.355 4.550 0.011 0.000 0.333 532 Y C -1.241 174.663 175.900 0.006 0.000 0.968 532 Y CA -0.885 57.226 58.100 0.018 0.000 1.123 532 Y CB 1.793 40.261 38.460 0.014 0.000 1.165 532 Y HN 0.635 nan 8.280 nan 0.000 0.452 533 L N 6.012 126.915 121.223 -0.533 0.000 2.341 533 L HA 0.957 5.304 4.340 0.012 0.000 0.278 533 L C -1.096 175.452 176.870 -0.536 0.000 1.005 533 L CA -0.314 54.310 54.840 -0.359 0.000 0.818 533 L CB 1.398 43.349 42.059 -0.180 0.000 1.259 533 L HN 0.762 nan 8.230 nan 0.000 0.418 534 A N 3.791 126.463 122.820 -0.248 0.000 2.430 534 A HA 0.761 5.089 4.320 0.012 0.000 0.300 534 A C -2.134 175.511 177.584 0.101 0.000 1.124 534 A CA -0.560 51.430 52.037 -0.078 0.000 0.766 534 A CB 1.023 20.081 19.000 0.096 0.000 1.328 534 A HN 0.811 nan 8.150 nan 0.000 0.424 535 W N 1.023 122.301 121.300 -0.037 0.000 2.736 535 W HA 0.613 5.280 4.660 0.012 0.000 0.335 535 W C -1.176 175.359 176.519 0.025 0.000 1.059 535 W CA -0.470 56.870 57.345 -0.008 0.000 1.226 535 W CB 1.952 31.401 29.460 -0.017 0.000 1.416 535 W HN 1.052 nan 8.180 nan 0.000 0.505 536 V N 3.426 122.658 119.914 -1.137 0.000 3.012 536 V HA 0.671 4.798 4.120 0.012 0.000 0.307 536 V C -2.752 172.492 176.094 -1.416 0.000 1.166 536 V CA -2.638 58.957 62.300 -1.175 0.000 0.974 536 V CB 1.411 32.973 31.823 -0.434 0.000 1.040 536 V HN 0.524 nan 8.190 nan 0.000 0.428 537 P HA 0.000 nan 4.420 nan 0.000 0.216 537 P CA 0.000 62.805 63.100 -0.491 0.000 0.800 537 P CB 0.000 31.551 31.700 -0.248 0.000 0.726