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 1lwc_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTEEKIKA LVEICTEMEK EGKISKIGPE DATA SEQUENCE NPYNTPVFAX XXXXXXXXXK LVDFRELNKR TQDFWEVQLG IPHPAGLKKK DATA SEQUENCE KSVTVLDVGD AYFSVPLDED FRKYTAFTIP SINNXXPGIR YQYNVLPQGW DATA SEQUENCE KGSPAIFQSS MTKILEPFRK QNPDIVIYQY VDDLYVGSDL 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 QKVVXXXXTT 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 0.000 177.422 177.300 0.203 0.000 1.155 4 P CA 0.000 63.180 63.100 0.133 0.000 0.800 4 P CB 0.000 31.787 31.700 0.144 0.000 0.726 5 I N 1.836 122.530 120.570 0.207 0.000 2.331 5 I HA 0.328 4.511 4.170 0.021 0.000 0.292 5 I C 0.310 176.490 176.117 0.105 0.000 0.998 5 I CA -0.931 60.469 61.300 0.167 0.000 1.267 5 I CB 0.918 39.002 38.000 0.140 0.000 1.386 5 I HN 0.236 nan 8.210 nan 0.000 0.476 6 E N 4.454 124.703 120.200 0.082 0.000 2.760 6 E HA -0.114 4.249 4.350 0.021 0.000 0.268 6 E C -0.670 175.966 176.600 0.059 0.000 0.935 6 E CA 0.522 56.959 56.400 0.063 0.000 0.960 6 E CB 0.453 30.181 29.700 0.046 0.000 0.931 6 E HN 0.727 nan 8.360 nan 0.000 0.483 7 T N 3.508 118.098 114.554 0.060 0.000 2.856 7 T HA 0.251 4.614 4.350 0.021 0.000 0.292 7 T C -0.678 174.056 174.700 0.058 0.000 0.980 7 T CA -0.663 61.474 62.100 0.062 0.000 1.091 7 T CB 0.905 69.812 68.868 0.066 0.000 0.936 7 T HN 0.254 nan 8.240 nan 0.000 0.503 8 V N 8.268 128.219 119.914 0.062 0.000 2.368 8 V HA 0.278 4.411 4.120 0.021 0.000 0.266 8 V C -1.769 174.377 176.094 0.086 0.000 1.045 8 V CA -1.905 60.437 62.300 0.070 0.000 0.899 8 V CB 0.778 32.646 31.823 0.076 0.000 1.006 8 V HN 0.740 nan 8.190 nan 0.000 0.470 9 P HA 0.133 nan 4.420 nan 0.000 0.265 9 P C -0.577 176.768 177.300 0.076 0.000 1.222 9 P CA 0.311 63.458 63.100 0.078 0.000 0.767 9 P CB 0.989 32.726 31.700 0.061 0.000 0.801 10 V N 4.872 124.823 119.914 0.061 0.000 2.881 10 V HA 0.552 4.685 4.120 0.021 0.000 0.316 10 V C 0.457 176.566 176.094 0.025 0.000 1.070 10 V CA -0.573 61.709 62.300 -0.030 0.000 0.976 10 V CB 2.004 33.650 31.823 -0.295 0.000 1.038 10 V HN 0.491 nan 8.190 nan 0.000 0.446 11 K N 2.270 122.663 120.400 -0.011 0.000 2.536 11 K HA 0.641 4.974 4.320 0.021 0.000 0.269 11 K C -1.569 175.091 176.600 0.100 0.000 0.965 11 K CA -0.901 55.455 56.287 0.116 0.000 0.860 11 K CB 2.522 35.049 32.500 0.045 0.000 1.423 11 K HN 0.367 nan 8.250 nan 0.000 0.438 12 L N 1.629 122.911 121.223 0.098 0.000 2.456 12 L HA 0.324 4.677 4.340 0.021 0.000 0.257 12 L C 0.536 177.392 176.870 -0.023 0.000 1.162 12 L CA -0.679 54.166 54.840 0.007 0.000 0.808 12 L CB 0.335 42.293 42.059 -0.168 0.000 1.136 12 L HN 0.397 nan 8.230 nan 0.000 0.466 13 K N 1.750 122.131 120.400 -0.033 0.000 2.397 13 K HA 0.069 4.401 4.320 0.021 0.000 0.265 13 K C -2.163 174.424 176.600 -0.021 0.000 0.982 13 K CA -1.142 55.123 56.287 -0.036 0.000 0.931 13 K CB -0.098 32.384 32.500 -0.029 0.000 0.943 13 K HN 0.369 nan 8.250 nan 0.000 0.501 14 P HA -0.065 nan 4.420 nan 0.000 0.267 14 P C 0.207 177.510 177.300 0.005 0.000 1.205 14 P CA 0.414 63.512 63.100 -0.003 0.000 0.765 14 P CB 0.494 32.191 31.700 -0.005 0.000 0.828 15 G N 2.270 111.079 108.800 0.015 0.000 2.221 15 G HA2 -0.256 3.717 3.960 0.021 0.000 0.265 15 G HA3 -0.256 3.717 3.960 0.021 0.000 0.265 15 G C -0.108 174.806 174.900 0.023 0.000 1.041 15 G CA 0.112 45.225 45.100 0.022 0.000 0.807 15 G HN 0.539 nan 8.290 nan 0.000 0.502 16 M N -0.366 119.244 119.600 0.017 0.000 2.457 16 M HA 0.442 4.935 4.480 0.021 0.000 0.300 16 M C -0.874 175.434 176.300 0.013 0.000 1.141 16 M CA -0.872 54.437 55.300 0.015 0.000 0.901 16 M CB 2.045 34.642 32.600 -0.003 0.000 1.687 16 M HN 0.119 nan 8.290 nan 0.000 0.449 17 D N 0.828 121.258 120.400 0.051 0.000 2.326 17 D HA 0.554 5.207 4.640 0.021 0.000 0.251 17 D C 0.087 176.410 176.300 0.037 0.000 1.023 17 D CA 0.067 54.138 54.000 0.118 0.000 0.966 17 D CB 1.683 42.615 40.800 0.221 0.000 1.156 17 D HN 0.700 nan 8.370 nan 0.000 0.494 18 G N 0.829 109.613 108.800 -0.026 0.000 2.750 18 G HA2 0.220 4.193 3.960 0.021 0.000 0.250 18 G HA3 0.220 4.193 3.960 0.021 0.000 0.250 18 G C -2.191 172.781 174.900 0.120 0.000 1.230 18 G CA -0.690 44.198 45.100 -0.354 0.000 0.883 18 G HN 0.435 nan 8.290 nan 0.000 0.573 19 P HA 0.283 nan 4.420 nan 0.000 0.275 19 P C -0.810 176.689 177.300 0.332 0.000 1.228 19 P CA -0.277 62.962 63.100 0.232 0.000 0.786 19 P CB 1.389 33.213 31.700 0.207 0.000 0.927 20 K N 1.700 122.233 120.400 0.222 0.000 3.084 20 K HA 0.305 4.638 4.320 0.021 0.000 0.172 20 K C -0.955 175.701 176.600 0.092 0.000 1.078 20 K CA -0.491 55.891 56.287 0.159 0.000 0.875 20 K CB 0.281 32.850 32.500 0.115 0.000 1.064 20 K HN 0.239 nan 8.250 nan 0.000 0.597 21 V N 1.141 121.114 119.914 0.099 0.000 2.435 21 V HA 0.437 4.570 4.120 0.021 0.000 0.290 21 V C -0.724 175.377 176.094 0.012 0.000 1.030 21 V CA -0.738 61.589 62.300 0.045 0.000 0.881 21 V CB 0.975 32.844 31.823 0.078 0.000 0.983 21 V HN 0.373 nan 8.190 nan 0.000 0.445 22 K N 4.533 124.889 120.400 -0.074 0.000 2.451 22 K HA 0.191 4.524 4.320 0.021 0.000 0.280 22 K C -0.143 176.404 176.600 -0.089 0.000 1.020 22 K CA -0.049 56.182 56.287 -0.094 0.000 1.008 22 K CB 0.462 32.868 32.500 -0.157 0.000 0.917 22 K HN 0.755 nan 8.250 nan 0.000 0.478 23 Q N 3.456 123.276 119.800 0.033 0.000 2.286 23 Q HA -0.019 4.334 4.340 0.021 0.000 0.267 23 Q C -0.807 175.311 176.000 0.197 0.000 1.028 23 Q CA 0.044 55.948 55.803 0.169 0.000 0.901 23 Q CB 0.472 29.311 28.738 0.168 0.000 1.183 23 Q HN 0.432 nan 8.270 nan 0.000 0.392 24 W N 5.084 126.514 121.300 0.217 0.000 2.187 24 W HA 0.095 4.768 4.660 0.022 0.000 0.348 24 W C -1.883 174.714 176.519 0.131 0.000 1.282 24 W CA -1.360 56.093 57.345 0.179 0.000 1.271 24 W CB 0.074 29.670 29.460 0.227 0.000 1.170 24 W HN 0.569 nan 8.180 nan 0.000 0.583 25 P HA 0.091 nan 4.420 nan 0.000 0.268 25 P C -0.501 176.907 177.300 0.180 0.000 1.204 25 P CA 0.475 63.685 63.100 0.185 0.000 0.768 25 P CB 0.495 32.273 31.700 0.130 0.000 0.842 26 L N 2.099 123.406 121.223 0.141 0.000 2.342 26 L HA 0.396 4.749 4.340 0.021 0.000 0.271 26 L C 0.458 177.374 176.870 0.076 0.000 1.008 26 L CA -0.751 54.159 54.840 0.118 0.000 0.818 26 L CB 1.961 44.102 42.059 0.137 0.000 1.296 26 L HN 0.238 nan 8.230 nan 0.000 0.427 27 T N 1.061 115.649 114.554 0.057 0.000 2.916 27 T HA 0.015 4.378 4.350 0.021 0.000 0.303 27 T C 1.044 175.767 174.700 0.039 0.000 1.025 27 T CA -0.524 61.599 62.100 0.038 0.000 1.142 27 T CB 0.885 69.767 68.868 0.024 0.000 0.947 27 T HN 0.499 nan 8.240 nan 0.000 0.544 28 E N 2.342 122.561 120.200 0.032 0.000 2.171 28 E HA -0.212 4.151 4.350 0.021 0.000 0.197 28 E C 1.942 178.558 176.600 0.026 0.000 0.997 28 E CA 1.161 57.579 56.400 0.030 0.000 0.810 28 E CB -0.101 29.613 29.700 0.023 0.000 0.738 28 E HN 0.882 nan 8.360 nan 0.000 0.467 29 E N 1.216 121.429 120.200 0.022 0.000 2.106 29 E HA -0.162 4.201 4.350 0.021 0.000 0.192 29 E C 1.807 178.419 176.600 0.021 0.000 0.984 29 E CA 1.078 57.488 56.400 0.017 0.000 0.806 29 E CB 0.132 29.839 29.700 0.011 0.000 0.750 29 E HN 0.126 nan 8.360 nan 0.000 0.458 30 K N 0.109 120.526 120.400 0.027 0.000 2.167 30 K HA -0.000 4.333 4.320 0.021 0.000 0.203 30 K C 2.174 178.800 176.600 0.044 0.000 1.052 30 K CA 0.882 57.190 56.287 0.034 0.000 0.956 30 K CB 0.025 32.551 32.500 0.043 0.000 0.735 30 K HN 0.218 nan 8.250 nan 0.000 0.451 31 I N 1.544 122.144 120.570 0.049 0.000 2.226 31 I HA -0.323 3.860 4.170 0.021 0.000 0.245 31 I C 2.000 178.144 176.117 0.045 0.000 1.100 31 I CA 1.405 62.739 61.300 0.057 0.000 1.374 31 I CB -0.211 37.823 38.000 0.056 0.000 1.057 31 I HN 0.152 nan 8.210 nan 0.000 0.413 32 K N 1.081 121.501 120.400 0.033 0.000 1.987 32 K HA -0.231 4.102 4.320 0.021 0.000 0.216 32 K C 2.265 178.877 176.600 0.020 0.000 1.051 32 K CA 1.923 58.225 56.287 0.025 0.000 0.942 32 K CB -0.496 32.015 32.500 0.018 0.000 0.722 32 K HN 0.306 nan 8.250 nan 0.000 0.444 33 A N 1.435 124.264 122.820 0.015 0.000 1.940 33 A HA -0.165 4.168 4.320 0.021 0.000 0.219 33 A C 2.174 179.758 177.584 0.001 0.000 1.176 33 A CA 1.458 53.499 52.037 0.006 0.000 0.631 33 A CB -0.740 18.262 19.000 0.004 0.000 0.814 33 A HN 0.212 nan 8.150 nan 0.000 0.446 34 L N -0.604 120.627 121.223 0.012 0.000 2.093 34 L HA -0.130 4.223 4.340 0.021 0.000 0.208 34 L C 2.389 179.263 176.870 0.008 0.000 1.085 34 L CA 0.948 55.791 54.840 0.005 0.000 0.755 34 L CB -0.465 41.614 42.059 0.033 0.000 0.904 34 L HN 0.264 nan 8.230 nan 0.000 0.435 35 V N -0.438 119.495 119.914 0.032 0.000 2.667 35 V HA -0.190 3.943 4.120 0.021 0.000 0.252 35 V C 2.192 178.296 176.094 0.017 0.000 1.065 35 V CA 1.359 63.687 62.300 0.045 0.000 1.083 35 V CB -0.385 31.474 31.823 0.060 0.000 0.692 35 V HN 0.448 nan 8.190 nan 0.000 0.468 36 E N 0.014 120.214 120.200 0.001 0.000 2.158 36 E HA -0.050 4.313 4.350 0.021 0.000 0.191 36 E C 2.166 178.744 176.600 -0.036 0.000 0.982 36 E CA 0.967 57.360 56.400 -0.011 0.000 0.823 36 E CB -0.034 29.660 29.700 -0.011 0.000 0.766 36 E HN 0.557 nan 8.360 nan 0.000 0.468 37 I N 0.385 120.925 120.570 -0.049 0.000 2.353 37 I HA -0.211 3.971 4.170 0.021 0.000 0.248 37 I C 1.895 177.935 176.117 -0.130 0.000 1.119 37 I CA 0.536 61.786 61.300 -0.084 0.000 1.417 37 I CB -0.011 37.940 38.000 -0.082 0.000 1.078 37 I HN 0.168 nan 8.210 nan 0.000 0.421 38 C N 0.202 119.417 119.300 -0.142 0.000 2.576 38 C HA 0.040 4.513 4.460 0.021 0.000 0.267 38 C C 2.559 177.422 174.990 -0.212 0.000 1.364 38 C CA 0.576 59.429 59.018 -0.274 0.000 1.723 38 C CB -1.240 26.280 27.740 -0.366 0.000 1.778 38 C HN 0.472 nan 8.230 nan 0.000 0.572 39 T N 0.243 114.750 114.554 -0.078 0.000 3.042 39 T HA -0.048 4.315 4.350 0.021 0.000 0.245 39 T C 1.783 176.462 174.700 -0.034 0.000 1.029 39 T CA 0.906 63.000 62.100 -0.009 0.000 1.120 39 T CB 0.034 68.914 68.868 0.020 0.000 0.917 39 T HN 0.553 nan 8.240 nan 0.000 0.467 40 E N 1.639 121.804 120.200 -0.059 0.000 2.077 40 E HA -0.041 4.322 4.350 0.021 0.000 0.193 40 E C 2.025 178.573 176.600 -0.086 0.000 0.989 40 E CA 1.391 57.753 56.400 -0.063 0.000 0.800 40 E CB -0.273 29.383 29.700 -0.074 0.000 0.746 40 E HN 0.412 nan 8.360 nan 0.000 0.452 41 M N -0.000 119.521 119.600 -0.131 0.000 2.229 41 M HA -0.102 4.391 4.480 0.021 0.000 0.264 41 M C 2.265 178.502 176.300 -0.105 0.000 1.063 41 M CA 1.576 56.779 55.300 -0.162 0.000 1.114 41 M CB -0.146 32.308 32.600 -0.244 0.000 1.387 41 M HN 0.214 nan 8.290 nan 0.000 0.420 42 E N 0.514 120.673 120.200 -0.069 0.000 2.299 42 E HA -0.129 4.234 4.350 0.021 0.000 0.193 42 E C 1.821 178.429 176.600 0.014 0.000 0.998 42 E CA 0.666 57.072 56.400 0.011 0.000 0.851 42 E CB 0.277 30.050 29.700 0.123 0.000 0.795 42 E HN 0.354 nan 8.360 nan 0.000 0.492 43 K N 0.304 120.701 120.400 -0.005 0.000 2.243 43 K HA -0.036 4.296 4.320 0.021 0.000 0.201 43 K C 1.190 177.787 176.600 -0.005 0.000 1.051 43 K CA 0.853 57.139 56.287 -0.002 0.000 0.970 43 K CB 0.294 32.789 32.500 -0.007 0.000 0.755 43 K HN 0.111 nan 8.250 nan 0.000 0.465 44 E N -1.032 119.157 120.200 -0.018 0.000 2.479 44 E HA 0.068 4.431 4.350 0.021 0.000 0.193 44 E C 0.779 177.383 176.600 0.007 0.000 1.049 44 E CA 0.366 56.758 56.400 -0.012 0.000 0.870 44 E CB 0.660 30.338 29.700 -0.036 0.000 0.944 44 E HN 0.465 nan 8.360 nan 0.000 0.492 45 G N 2.080 110.887 108.800 0.012 0.000 2.234 45 G HA2 -0.407 3.566 3.960 0.021 0.000 0.260 45 G HA3 -0.407 3.566 3.960 0.021 0.000 0.260 45 G C 1.030 175.962 174.900 0.052 0.000 0.987 45 G CA 0.706 45.826 45.100 0.034 0.000 0.625 45 G HN 0.273 nan 8.290 nan 0.000 0.532 46 K N 0.153 120.576 120.400 0.039 0.000 2.218 46 K HA 0.045 4.378 4.320 0.021 0.000 0.205 46 K C 1.485 178.141 176.600 0.093 0.000 1.046 46 K CA 1.605 57.945 56.287 0.089 0.000 0.933 46 K CB -0.159 32.348 32.500 0.011 0.000 0.728 46 K HN 0.876 nan 8.250 nan 0.000 0.454 47 I N -4.534 116.039 120.570 0.004 0.000 3.191 47 I HA 0.405 4.588 4.170 0.021 0.000 0.313 47 I C -1.274 174.888 176.117 0.075 0.000 1.193 47 I CA -1.068 60.225 61.300 -0.011 0.000 0.968 47 I CB 2.677 40.567 38.000 -0.182 0.000 1.262 47 I HN -0.352 nan 8.210 nan 0.000 0.456 48 S N 1.401 117.181 115.700 0.133 0.000 2.566 48 S HA 0.374 4.857 4.470 0.021 0.000 0.273 48 S C -0.995 173.627 174.600 0.036 0.000 1.157 48 S CA -0.909 57.360 58.200 0.115 0.000 0.938 48 S CB 1.865 65.088 63.200 0.040 0.000 1.087 48 S HN 0.537 nan 8.310 nan 0.000 0.474 49 K N 2.548 122.871 120.400 -0.129 0.000 2.489 49 K HA 0.204 4.537 4.320 0.021 0.000 0.278 49 K C 0.183 176.626 176.600 -0.262 0.000 1.000 49 K CA 0.386 56.399 56.287 -0.458 0.000 1.012 49 K CB 0.003 32.229 32.500 -0.457 0.000 0.903 49 K HN 0.632 nan 8.250 nan 0.000 0.485 50 I N -1.691 118.709 120.570 -0.283 0.000 3.023 50 I HA 0.593 4.776 4.170 0.021 0.000 0.312 50 I C 0.362 176.377 176.117 -0.170 0.000 1.056 50 I CA -1.092 60.101 61.300 -0.179 0.000 1.033 50 I CB 1.785 39.697 38.000 -0.147 0.000 1.233 50 I HN 0.496 nan 8.210 nan 0.000 0.462 51 G N 1.371 110.097 108.800 -0.123 0.000 2.557 51 G HA2 0.497 4.470 3.960 0.021 0.000 0.292 51 G HA3 0.497 4.470 3.960 0.021 0.000 0.292 51 G C -2.281 172.558 174.900 -0.102 0.000 1.237 51 G CA -1.381 43.654 45.100 -0.108 0.000 0.978 51 G HN 0.571 nan 8.290 nan 0.000 0.498 52 P HA 0.061 nan 4.420 nan 0.000 0.252 52 P C 1.175 178.427 177.300 -0.081 0.000 1.265 52 P CA 0.180 63.231 63.100 -0.082 0.000 0.775 52 P CB 0.478 32.136 31.700 -0.071 0.000 1.128 53 E N 0.490 120.642 120.200 -0.081 0.000 2.107 53 E HA -0.120 4.243 4.350 0.021 0.000 0.191 53 E C 0.522 177.063 176.600 -0.099 0.000 0.982 53 E CA 0.562 56.914 56.400 -0.079 0.000 0.809 53 E CB -0.285 29.374 29.700 -0.068 0.000 0.756 53 E HN 0.111 nan 8.360 nan 0.000 0.459 54 N N 1.942 120.583 118.700 -0.098 0.000 2.401 54 N HA 0.031 4.784 4.740 0.021 0.000 0.255 54 N C -1.865 173.555 175.510 -0.149 0.000 1.110 54 N CA -1.391 51.595 53.050 -0.106 0.000 0.949 54 N CB 1.310 39.766 38.487 -0.052 0.000 1.110 54 N HN 0.032 nan 8.380 nan 0.000 0.490 55 P HA 0.072 nan 4.420 nan 0.000 0.257 55 P C -0.700 176.396 177.300 -0.340 0.000 1.281 55 P CA 0.160 63.062 63.100 -0.330 0.000 0.826 55 P CB 0.057 31.517 31.700 -0.401 0.000 1.237 56 Y N 0.879 121.182 120.300 0.006 0.000 2.376 56 Y HA 0.564 5.127 4.550 0.022 0.000 0.325 56 Y C 0.846 176.782 175.900 0.060 0.000 1.199 56 Y CA -0.629 57.501 58.100 0.051 0.000 1.206 56 Y CB 0.850 39.356 38.460 0.076 0.000 1.229 56 Y HN -0.126 nan 8.280 nan 0.000 0.480 57 N N -0.692 118.167 118.700 0.265 0.000 2.446 57 N HA 0.463 5.215 4.740 0.021 0.000 0.272 57 N C -1.861 173.776 175.510 0.212 0.000 1.127 57 N CA -0.434 52.740 53.050 0.206 0.000 0.896 57 N CB 1.753 40.319 38.487 0.131 0.000 1.658 57 N HN 0.543 nan 8.380 nan 0.000 0.483 58 T N 2.612 117.301 114.554 0.224 0.000 2.863 58 T HA 0.570 4.933 4.350 0.021 0.000 0.285 58 T C -2.775 171.958 174.700 0.056 0.000 1.009 58 T CA -1.076 61.112 62.100 0.147 0.000 0.989 58 T CB 1.953 70.910 68.868 0.148 0.000 1.004 58 T HN 0.318 nan 8.240 nan 0.000 0.455 59 P HA 0.310 nan 4.420 nan 0.000 0.271 59 P C -1.143 175.834 177.300 -0.539 0.000 1.216 59 P CA -0.308 62.726 63.100 -0.110 0.000 0.771 59 P CB 0.531 32.318 31.700 0.145 0.000 0.864 60 V N 4.371 123.984 119.914 -0.500 0.000 2.656 60 V HA 0.579 4.712 4.120 0.021 0.000 0.307 60 V C -0.267 175.585 176.094 -0.404 0.000 1.051 60 V CA -0.423 61.561 62.300 -0.528 0.000 0.893 60 V CB 1.237 32.925 31.823 -0.225 0.000 0.999 60 V HN 0.438 nan 8.190 nan 0.000 0.426 61 F N 1.022 120.926 119.950 -0.076 0.000 2.664 61 F HA 0.894 5.434 4.527 0.021 0.000 0.317 61 F C 0.386 176.143 175.800 -0.072 0.000 1.108 61 F CA -1.100 56.856 58.000 -0.074 0.000 0.957 61 F CB 2.070 40.992 39.000 -0.130 0.000 1.365 61 F HN 0.654 nan 8.300 nan 0.000 0.475 74 L N 4.863 126.041 121.223 -0.075 0.000 2.341 74 L HA 0.631 4.984 4.340 0.021 0.000 0.278 74 L C -1.164 175.534 176.870 -0.288 0.000 1.005 74 L CA -1.006 53.771 54.840 -0.105 0.000 0.818 74 L CB 1.935 43.975 42.059 -0.030 0.000 1.259 74 L HN 0.455 nan 8.230 nan 0.000 0.418 75 V N 2.745 122.455 119.914 -0.339 0.000 2.384 75 V HA 0.244 4.377 4.120 0.021 0.000 0.287 75 V C -0.517 175.153 176.094 -0.706 0.000 1.020 75 V CA -0.717 61.199 62.300 -0.640 0.000 0.850 75 V CB 1.572 32.943 31.823 -0.753 0.000 0.987 75 V HN 0.617 nan 8.190 nan 0.000 0.436 76 D N 3.503 123.512 120.400 -0.651 0.000 2.352 76 D HA 0.255 4.908 4.640 0.021 0.000 0.245 76 D C 0.134 176.243 176.300 -0.319 0.000 1.224 76 D CA 0.040 53.826 54.000 -0.356 0.000 0.879 76 D CB 0.438 41.102 40.800 -0.227 0.000 1.057 76 D HN 0.461 nan 8.370 nan 0.000 0.491 77 F N 2.419 122.417 119.950 0.079 0.000 2.639 77 F HA 0.250 4.789 4.527 0.021 0.000 0.300 77 F C 2.045 177.933 175.800 0.147 0.000 1.109 77 F CA -0.609 57.474 58.000 0.139 0.000 1.335 77 F CB 0.354 39.469 39.000 0.193 0.000 1.014 77 F HN 0.218 nan 8.300 nan 0.000 0.537 78 R N 0.553 121.205 120.500 0.253 0.000 2.115 78 R HA -0.237 4.116 4.340 0.021 0.000 0.239 78 R C 2.048 178.470 176.300 0.203 0.000 1.133 78 R CA 2.029 58.246 56.100 0.196 0.000 0.935 78 R CB -0.320 30.075 30.300 0.158 0.000 0.853 78 R HN 0.117 nan 8.270 nan 0.000 0.433 79 E N 0.543 120.869 120.200 0.211 0.000 2.012 79 E HA -0.189 4.173 4.350 0.021 0.000 0.197 79 E C 1.770 178.494 176.600 0.207 0.000 1.007 79 E CA 1.145 57.659 56.400 0.189 0.000 0.816 79 E CB -0.429 29.379 29.700 0.180 0.000 0.762 79 E HN 0.121 nan 8.360 nan 0.000 0.451 80 L N 1.274 122.668 121.223 0.284 0.000 2.051 80 L HA -0.261 4.092 4.340 0.021 0.000 0.214 80 L C 1.591 178.640 176.870 0.299 0.000 1.076 80 L CA 2.002 57.018 54.840 0.294 0.000 0.758 80 L CB -0.944 41.357 42.059 0.403 0.000 0.890 80 L HN 0.147 nan 8.230 nan 0.000 0.433 81 N N 0.035 118.914 118.700 0.297 0.000 2.104 81 N HA -0.204 4.548 4.740 0.021 0.000 0.190 81 N C 1.818 177.394 175.510 0.110 0.000 1.024 81 N CA 1.551 54.709 53.050 0.181 0.000 0.853 81 N CB -0.279 38.291 38.487 0.137 0.000 1.008 81 N HN 0.453 nan 8.380 nan 0.000 0.424 82 K N 0.452 120.919 120.400 0.111 0.000 2.147 82 K HA 0.003 4.336 4.320 0.021 0.000 0.205 82 K C 1.744 178.379 176.600 0.058 0.000 1.049 82 K CA 0.939 57.270 56.287 0.072 0.000 0.936 82 K CB 0.055 32.602 32.500 0.078 0.000 0.722 82 K HN 0.187 nan 8.250 nan 0.000 0.446 83 R N -0.187 120.360 120.500 0.078 0.000 2.280 83 R HA 0.070 4.423 4.340 0.021 0.000 0.195 83 R C 0.280 176.610 176.300 0.050 0.000 0.935 83 R CA 0.251 56.377 56.100 0.045 0.000 1.033 83 R CB 0.461 30.773 30.300 0.020 0.000 0.964 83 R HN -0.008 nan 8.270 nan 0.000 0.489 84 T N 2.269 116.892 114.554 0.115 0.000 2.910 84 T HA 0.062 4.425 4.350 0.021 0.000 0.293 84 T C 0.254 174.932 174.700 -0.036 0.000 1.015 84 T CA -0.511 61.674 62.100 0.141 0.000 1.094 84 T CB 1.333 70.374 68.868 0.289 0.000 0.968 84 T HN 0.218 nan 8.240 nan 0.000 0.521 85 Q N 2.071 121.781 119.800 -0.150 0.000 2.700 85 Q HA 0.143 4.496 4.340 0.021 0.000 0.232 85 Q C -0.706 175.017 176.000 -0.463 0.000 1.110 85 Q CA -0.276 55.344 55.803 -0.305 0.000 1.026 85 Q CB 0.398 28.895 28.738 -0.401 0.000 1.311 85 Q HN 0.421 nan 8.270 nan 0.000 0.583 86 D N -0.265 119.888 120.400 -0.412 0.000 2.253 86 D HA 0.393 5.046 4.640 0.021 0.000 0.249 86 D C -0.863 175.110 176.300 -0.544 0.000 1.049 86 D CA -0.114 53.692 54.000 -0.324 0.000 0.929 86 D CB 0.685 41.394 40.800 -0.153 0.000 1.176 86 D HN 0.339 nan 8.370 nan 0.000 0.437 87 F N -0.330 119.550 119.950 -0.117 0.000 2.639 87 F HA 0.303 4.843 4.527 0.021 0.000 0.339 87 F C 0.332 176.142 175.800 0.016 0.000 1.071 87 F CA -1.195 56.764 58.000 -0.068 0.000 0.994 87 F CB 1.056 39.962 39.000 -0.156 0.000 1.341 87 F HN 0.232 nan 8.300 nan 0.000 0.498 88 W N 2.591 123.950 121.300 0.099 0.000 2.253 88 W HA 0.116 4.789 4.660 0.021 0.000 0.322 88 W C 0.122 176.652 176.519 0.019 0.000 1.342 88 W CA -0.361 57.001 57.345 0.029 0.000 1.218 88 W CB 0.562 30.029 29.460 0.012 0.000 1.205 88 W HN 0.574 nan 8.180 nan 0.000 0.551 89 E N 3.512 123.134 120.200 -0.964 0.000 3.288 89 E HA -0.128 4.235 4.350 0.021 0.000 0.237 89 E C 0.040 176.382 176.600 -0.431 0.000 0.958 89 E CA 0.166 56.120 56.400 -0.742 0.000 0.947 89 E CB 0.317 29.436 29.700 -0.968 0.000 0.896 89 E HN 0.215 nan 8.360 nan 0.000 0.566 90 V N 5.429 125.201 119.914 -0.236 0.000 2.655 90 V HA -0.112 4.021 4.120 0.021 0.000 0.300 90 V C 0.536 176.569 176.094 -0.101 0.000 1.044 90 V CA 0.214 62.434 62.300 -0.133 0.000 1.095 90 V CB 0.691 32.455 31.823 -0.098 0.000 0.952 90 V HN 0.912 nan 8.190 nan 0.000 0.485 91 Q N 2.089 121.866 119.800 -0.038 0.000 2.368 91 Q HA -0.236 4.117 4.340 0.021 0.000 0.354 91 Q C -0.074 175.920 176.000 -0.011 0.000 1.260 91 Q CA 0.578 56.397 55.803 0.026 0.000 1.081 91 Q CB -1.425 27.386 28.738 0.122 0.000 1.196 91 Q HN 0.634 nan 8.270 nan 0.000 0.299 92 L N 1.987 123.185 121.223 -0.043 0.000 1.933 92 L HA -0.025 4.328 4.340 0.021 0.000 0.220 92 L C 1.515 178.381 176.870 -0.008 0.000 1.078 92 L CA 2.448 57.249 54.840 -0.066 0.000 0.773 92 L CB -0.683 41.350 42.059 -0.044 0.000 0.890 92 L HN 0.728 nan 8.230 nan 0.000 0.434 93 G N -1.537 107.282 108.800 0.032 0.000 2.714 93 G HA2 0.693 4.666 3.960 0.021 0.000 0.292 93 G HA3 0.693 4.666 3.960 0.021 0.000 0.292 93 G C -1.347 173.610 174.900 0.094 0.000 1.308 93 G CA -0.481 44.646 45.100 0.045 0.000 0.964 93 G HN 0.259 nan 8.290 nan 0.000 0.484 94 I N -1.361 119.261 120.570 0.086 0.000 2.603 94 I HA 0.669 4.852 4.170 0.021 0.000 0.300 94 I C -2.130 174.045 176.117 0.096 0.000 1.017 94 I CA -2.352 59.038 61.300 0.150 0.000 1.098 94 I CB 2.192 40.244 38.000 0.087 0.000 1.279 94 I HN 0.289 nan 8.210 nan 0.000 0.437 95 P HA 0.108 nan 4.420 nan 0.000 0.272 95 P C -1.237 176.039 177.300 -0.040 0.000 1.230 95 P CA 0.163 63.201 63.100 -0.103 0.000 0.788 95 P CB 0.535 32.023 31.700 -0.354 0.000 0.949 96 H N 2.929 121.824 119.070 -0.293 0.000 2.459 96 H HA 0.188 4.757 4.556 0.021 0.000 0.332 96 H C -1.691 173.273 175.328 -0.606 0.000 1.094 96 H CA -2.308 53.493 56.048 -0.411 0.000 1.224 96 H CB 1.801 31.315 29.762 -0.413 0.000 1.449 96 H HN 0.165 nan 8.280 nan 0.000 0.484 97 P HA -0.182 nan 4.420 nan 0.000 0.218 97 P C 0.908 177.840 177.300 -0.614 0.000 1.146 97 P CA 1.570 64.260 63.100 -0.684 0.000 0.820 97 P CB 0.028 31.131 31.700 -0.994 0.000 0.778 98 A N -0.169 122.275 122.820 -0.627 0.000 2.209 98 A HA 0.142 4.475 4.320 0.021 0.000 0.212 98 A C 2.248 179.887 177.584 0.092 0.000 1.158 98 A CA 1.237 53.126 52.037 -0.247 0.000 0.742 98 A CB -1.273 17.634 19.000 -0.155 0.000 0.790 98 A HN 0.342 nan 8.150 nan 0.000 0.472 99 G N -0.833 107.840 108.800 -0.212 0.000 3.233 99 G HA2 0.423 4.396 3.960 0.021 0.000 0.234 99 G HA3 0.423 4.396 3.960 0.021 0.000 0.234 99 G C 0.329 175.199 174.900 -0.050 0.000 1.137 99 G CA -0.296 44.654 45.100 -0.250 0.000 0.763 99 G HN 0.353 nan 8.290 nan 0.000 0.549 100 L N 0.330 121.529 121.223 -0.040 0.000 2.379 100 L HA 0.461 4.814 4.340 0.021 0.000 0.269 100 L C -0.028 176.829 176.870 -0.022 0.000 1.084 100 L CA -0.748 53.989 54.840 -0.170 0.000 0.802 100 L CB 1.459 43.188 42.059 -0.551 0.000 1.175 100 L HN -0.055 nan 8.230 nan 0.000 0.448 101 K N 1.555 121.913 120.400 -0.071 0.000 2.159 101 K HA 0.323 4.656 4.320 0.021 0.000 0.266 101 K C -0.586 175.955 176.600 -0.099 0.000 0.975 101 K CA -0.897 55.401 56.287 0.017 0.000 0.865 101 K CB 1.946 34.464 32.500 0.031 0.000 1.087 101 K HN 0.351 nan 8.250 nan 0.000 0.446 102 K N 2.233 122.670 120.400 0.061 0.000 2.469 102 K HA -0.022 4.311 4.320 0.021 0.000 0.274 102 K C -0.473 176.146 176.600 0.031 0.000 0.983 102 K CA 0.463 56.823 56.287 0.121 0.000 0.974 102 K CB 0.496 33.144 32.500 0.246 0.000 0.913 102 K HN 0.294 nan 8.250 nan 0.000 0.493 103 K N 3.080 123.504 120.400 0.040 0.000 2.435 103 K HA 0.210 4.543 4.320 0.021 0.000 0.251 103 K C 0.117 176.733 176.600 0.028 0.000 0.954 103 K CA -0.714 55.581 56.287 0.013 0.000 0.820 103 K CB 1.680 34.170 32.500 -0.017 0.000 1.292 103 K HN 0.508 nan 8.250 nan 0.000 0.436 104 K N 0.475 120.869 120.400 -0.010 0.000 2.076 104 K HA 0.104 4.437 4.320 0.021 0.000 0.204 104 K C 0.126 176.683 176.600 -0.072 0.000 1.051 104 K CA 0.834 57.110 56.287 -0.018 0.000 0.949 104 K CB 0.300 32.788 32.500 -0.020 0.000 0.726 104 K HN 0.410 nan 8.250 nan 0.000 0.443 105 S N 0.247 115.821 115.700 -0.209 0.000 2.536 105 S HA 0.469 4.952 4.470 0.021 0.000 0.287 105 S C -1.046 173.347 174.600 -0.345 0.000 1.101 105 S CA -0.859 57.098 58.200 -0.404 0.000 0.950 105 S CB 2.847 65.434 63.200 -1.021 0.000 1.056 105 S HN -0.138 nan 8.310 nan 0.000 0.481 106 V N 2.352 122.230 119.914 -0.059 0.000 2.569 106 V HA 0.514 4.647 4.120 0.021 0.000 0.301 106 V C -0.708 175.584 176.094 0.330 0.000 1.044 106 V CA -0.497 61.901 62.300 0.164 0.000 0.874 106 V CB 2.074 34.057 31.823 0.267 0.000 1.002 106 V HN 0.957 nan 8.190 nan 0.000 0.424 107 T N 3.979 118.709 114.554 0.294 0.000 2.786 107 T HA 0.431 4.794 4.350 0.021 0.000 0.283 107 T C -0.504 174.145 174.700 -0.085 0.000 0.992 107 T CA -0.347 61.887 62.100 0.223 0.000 0.954 107 T CB 1.806 70.830 68.868 0.259 0.000 0.934 107 T HN 0.438 nan 8.240 nan 0.000 0.440 108 V N 5.695 125.440 119.914 -0.281 0.000 2.385 108 V HA 0.456 4.589 4.120 0.021 0.000 0.269 108 V C -1.038 174.887 176.094 -0.283 0.000 1.043 108 V CA -0.624 61.296 62.300 -0.634 0.000 0.906 108 V CB 0.335 31.523 31.823 -1.058 0.000 0.995 108 V HN 0.647 nan 8.190 nan 0.000 0.467 109 L N 6.989 128.066 121.223 -0.243 0.000 2.277 109 L HA 0.478 4.831 4.340 0.021 0.000 0.284 109 L C 0.237 177.053 176.870 -0.090 0.000 1.028 109 L CA 0.143 54.914 54.840 -0.114 0.000 0.835 109 L CB 1.191 43.203 42.059 -0.078 0.000 1.215 109 L HN 0.623 nan 8.230 nan 0.000 0.425 110 D N 2.441 122.806 120.400 -0.057 0.000 2.389 110 D HA 0.154 4.807 4.640 0.021 0.000 0.247 110 D C -0.851 175.439 176.300 -0.017 0.000 1.128 110 D CA 0.091 54.071 54.000 -0.034 0.000 0.884 110 D CB 1.427 42.218 40.800 -0.016 0.000 1.194 110 D HN 0.159 nan 8.370 nan 0.000 0.441 111 V N 3.707 123.613 119.914 -0.014 0.000 2.349 111 V HA 0.437 4.570 4.120 0.021 0.000 0.284 111 V C 0.872 176.933 176.094 -0.054 0.000 1.014 111 V CA -0.902 61.397 62.300 -0.003 0.000 0.826 111 V CB 1.407 33.267 31.823 0.061 0.000 1.009 111 V HN 0.568 nan 8.190 nan 0.000 0.431 112 G N 1.764 110.538 108.800 -0.044 0.000 2.400 112 G HA2 0.560 4.532 3.960 0.021 0.000 0.301 112 G HA3 0.560 4.532 3.960 0.021 0.000 0.301 112 G C -0.171 174.698 174.900 -0.052 0.000 1.154 112 G CA -0.208 44.853 45.100 -0.065 0.000 0.852 112 G HN 0.784 nan 8.290 nan 0.000 0.511 113 D N -0.480 119.877 120.400 -0.073 0.000 3.017 113 D HA -0.194 4.459 4.640 0.021 0.000 0.220 113 D C 1.675 177.903 176.300 -0.119 0.000 1.141 113 D CA 1.224 55.236 54.000 0.020 0.000 0.848 113 D CB -1.110 39.763 40.800 0.122 0.000 1.102 113 D HN 0.676 nan 8.370 nan 0.000 0.427 114 A N -0.380 122.211 122.820 -0.383 0.000 1.852 114 A HA -0.281 4.052 4.320 0.021 0.000 0.217 114 A C 1.877 179.168 177.584 -0.488 0.000 1.215 114 A CA 2.052 53.696 52.037 -0.656 0.000 0.641 114 A CB -1.049 17.139 19.000 -1.354 0.000 0.838 114 A HN 0.598 nan 8.150 nan 0.000 0.450 115 Y N -2.059 117.804 120.300 -0.727 0.000 2.145 115 Y HA -0.229 4.333 4.550 0.021 0.000 0.286 115 Y C 2.298 178.049 175.900 -0.248 0.000 1.145 115 Y CA 0.710 58.495 58.100 -0.526 0.000 1.148 115 Y CB -0.461 37.604 38.460 -0.658 0.000 0.981 115 Y HN 0.313 nan 8.280 nan 0.000 0.507 116 F N 0.391 120.391 119.950 0.084 0.000 2.449 116 F HA -0.186 4.354 4.527 0.022 0.000 0.299 116 F C 2.230 178.080 175.800 0.084 0.000 1.092 116 F CA 1.097 59.148 58.000 0.086 0.000 1.446 116 F CB -0.831 38.204 39.000 0.059 0.000 1.084 116 F HN 0.005 nan 8.300 nan 0.000 0.567 117 S N -2.124 113.714 115.700 0.230 0.000 2.539 117 S HA 0.289 4.772 4.470 0.021 0.000 0.221 117 S C 0.183 174.893 174.600 0.183 0.000 0.987 117 S CA -0.292 58.024 58.200 0.193 0.000 0.929 117 S CB -0.345 62.960 63.200 0.175 0.000 0.832 117 S HN -0.096 nan 8.310 nan 0.000 0.492 118 V N 5.021 125.038 119.914 0.172 0.000 2.370 118 V HA 0.452 4.585 4.120 0.021 0.000 0.283 118 V C -2.285 173.883 176.094 0.124 0.000 1.023 118 V CA -2.260 60.130 62.300 0.149 0.000 0.857 118 V CB 1.441 33.355 31.823 0.152 0.000 0.985 118 V HN 0.225 nan 8.190 nan 0.000 0.443 119 P HA 0.129 nan 4.420 nan 0.000 0.269 119 P C -0.843 176.502 177.300 0.076 0.000 1.215 119 P CA -0.267 62.894 63.100 0.102 0.000 0.780 119 P CB 1.445 33.203 31.700 0.098 0.000 0.898 120 L N 2.159 123.423 121.223 0.069 0.000 2.325 120 L HA 0.420 4.773 4.340 0.021 0.000 0.278 120 L C -0.110 176.801 176.870 0.069 0.000 1.023 120 L CA -0.712 54.151 54.840 0.037 0.000 0.811 120 L CB 0.786 42.842 42.059 -0.005 0.000 1.249 120 L HN 0.244 nan 8.230 nan 0.000 0.431 121 D N 2.277 122.723 120.400 0.078 0.000 2.662 121 D HA -0.126 4.527 4.640 0.021 0.000 0.233 121 D C 1.202 177.581 176.300 0.133 0.000 1.129 121 D CA 1.066 55.133 54.000 0.112 0.000 0.851 121 D CB 0.876 41.755 40.800 0.132 0.000 1.152 121 D HN 0.739 nan 8.370 nan 0.000 0.507 122 E N 3.033 123.292 120.200 0.099 0.000 2.065 122 E HA -0.293 4.070 4.350 0.021 0.000 0.201 122 E C 0.750 177.398 176.600 0.081 0.000 1.016 122 E CA 2.122 58.569 56.400 0.079 0.000 0.818 122 E CB -0.092 29.645 29.700 0.061 0.000 0.749 122 E HN 0.569 nan 8.360 nan 0.000 0.453 123 D N -1.013 119.452 120.400 0.109 0.000 2.378 123 D HA -0.082 4.571 4.640 0.021 0.000 0.227 123 D C 0.961 177.362 176.300 0.168 0.000 1.012 123 D CA 0.482 54.547 54.000 0.109 0.000 0.905 123 D CB -0.131 40.747 40.800 0.130 0.000 0.895 123 D HN 0.290 nan 8.370 nan 0.000 0.532 124 F N 0.964 120.935 119.950 0.036 0.000 2.602 124 F HA 0.172 4.712 4.527 0.022 0.000 0.284 124 F C 1.991 177.785 175.800 -0.010 0.000 1.111 124 F CA -0.116 57.940 58.000 0.093 0.000 1.405 124 F CB 0.287 39.324 39.000 0.061 0.000 1.121 124 F HN -0.301 nan 8.300 nan 0.000 0.603 125 R N 1.178 121.683 120.500 0.007 0.000 2.178 125 R HA -0.278 4.075 4.340 0.021 0.000 0.257 125 R C 1.976 178.181 176.300 -0.158 0.000 1.163 125 R CA 2.255 58.329 56.100 -0.043 0.000 0.981 125 R CB -0.805 29.507 30.300 0.021 0.000 0.878 125 R HN 0.384 nan 8.270 nan 0.000 0.454 126 K N -0.460 119.761 120.400 -0.298 0.000 2.442 126 K HA -0.161 4.172 4.320 0.021 0.000 0.198 126 K C 0.781 177.101 176.600 -0.467 0.000 1.044 126 K CA 1.462 57.538 56.287 -0.353 0.000 0.948 126 K CB -0.076 32.171 32.500 -0.421 0.000 0.762 126 K HN 0.255 nan 8.250 nan 0.000 0.472 127 Y N 1.482 121.514 120.300 -0.447 0.000 2.497 127 Y HA 0.040 4.603 4.550 0.022 0.000 0.265 127 Y C 1.992 177.755 175.900 -0.228 0.000 1.111 127 Y CA 0.776 58.538 58.100 -0.563 0.000 1.288 127 Y CB 0.324 38.178 38.460 -1.010 0.000 1.082 127 Y HN 0.275 nan 8.280 nan 0.000 0.536 128 T N -2.025 112.530 114.554 0.002 0.000 3.219 128 T HA 0.453 4.816 4.350 0.021 0.000 0.249 128 T C 0.824 175.806 174.700 0.470 0.000 1.099 128 T CA -0.014 62.254 62.100 0.280 0.000 0.988 128 T CB -0.638 68.391 68.868 0.268 0.000 0.999 128 T HN 0.167 nan 8.240 nan 0.000 0.550 129 A N 1.748 124.728 122.820 0.266 0.000 2.511 129 A HA 0.565 4.898 4.320 0.021 0.000 0.242 129 A C -0.049 177.719 177.584 0.306 0.000 1.069 129 A CA -0.537 51.610 52.037 0.183 0.000 0.763 129 A CB -0.399 18.658 19.000 0.096 0.000 1.001 129 A HN 0.758 nan 8.150 nan 0.000 0.498 130 F N -0.712 119.323 119.950 0.142 0.000 2.664 130 F HA 0.856 5.396 4.527 0.022 0.000 0.317 130 F C -0.333 175.528 175.800 0.102 0.000 1.108 130 F CA -0.861 57.200 58.000 0.101 0.000 0.957 130 F CB 1.414 40.451 39.000 0.062 0.000 1.365 130 F HN 0.358 nan 8.300 nan 0.000 0.475 131 T N 2.847 117.588 114.554 0.312 0.000 2.886 131 T HA 0.539 4.902 4.350 0.021 0.000 0.292 131 T C -0.987 173.862 174.700 0.249 0.000 1.012 131 T CA -0.441 61.768 62.100 0.183 0.000 0.982 131 T CB 1.699 70.625 68.868 0.097 0.000 1.018 131 T HN 0.492 nan 8.240 nan 0.000 0.451 132 I N 5.255 125.957 120.570 0.221 0.000 2.306 132 I HA 0.295 4.477 4.170 0.021 0.000 0.288 132 I C -2.048 174.143 176.117 0.124 0.000 1.036 132 I CA -3.193 58.226 61.300 0.199 0.000 1.221 132 I CB 0.684 38.822 38.000 0.229 0.000 1.385 132 I HN 0.311 nan 8.210 nan 0.000 0.472 133 P HA 0.031 nan 4.420 nan 0.000 0.269 133 P C 0.123 177.461 177.300 0.064 0.000 1.209 133 P CA -0.010 63.138 63.100 0.080 0.000 0.776 133 P CB 1.173 32.926 31.700 0.089 0.000 0.876 134 S N 0.754 116.480 115.700 0.043 0.000 2.624 134 S HA 0.213 4.696 4.470 0.021 0.000 0.263 134 S C 1.426 176.047 174.600 0.034 0.000 1.287 134 S CA -0.501 57.718 58.200 0.033 0.000 0.990 134 S CB -0.215 62.996 63.200 0.018 0.000 0.950 134 S HN 0.322 nan 8.310 nan 0.000 0.561 135 I N 0.822 121.408 120.570 0.028 0.000 3.081 135 I HA 0.360 4.542 4.170 0.021 0.000 0.274 135 I C 0.480 176.608 176.117 0.020 0.000 1.178 135 I CA 0.014 61.330 61.300 0.026 0.000 1.460 135 I CB -0.476 37.538 38.000 0.024 0.000 1.137 135 I HN 0.318 nan 8.210 nan 0.000 0.443 136 N N 1.952 120.661 118.700 0.015 0.000 2.426 136 N HA 0.258 5.011 4.740 0.021 0.000 0.275 136 N C -0.318 175.197 175.510 0.009 0.000 1.019 136 N CA -0.392 52.664 53.050 0.010 0.000 0.941 136 N CB 0.473 38.964 38.487 0.007 0.000 1.123 136 N HN 0.121 nan 8.380 nan 0.000 0.486 141 G N 0.764 109.563 108.800 -0.003 0.000 2.371 141 G HA2 0.600 4.573 3.960 0.021 0.000 0.326 141 G HA3 0.600 4.573 3.960 0.021 0.000 0.326 141 G C 0.104 174.992 174.900 -0.019 0.000 1.127 141 G CA -0.742 44.365 45.100 0.011 0.000 0.885 141 G HN 0.538 nan 8.290 nan 0.000 0.477 142 I N 0.319 120.877 120.570 -0.020 0.000 2.880 142 I HA 0.172 4.355 4.170 0.021 0.000 0.296 142 I C 0.071 176.092 176.117 -0.159 0.000 1.220 142 I CA -0.042 61.187 61.300 -0.118 0.000 1.435 142 I CB -0.174 37.778 38.000 -0.080 0.000 1.339 142 I HN 0.215 nan 8.210 nan 0.000 0.583 143 R N 5.382 125.675 120.500 -0.345 0.000 2.445 143 R HA 0.608 4.961 4.340 0.021 0.000 0.308 143 R C -1.231 174.723 176.300 -0.576 0.000 0.961 143 R CA -0.691 55.205 56.100 -0.340 0.000 0.862 143 R CB 1.822 31.983 30.300 -0.232 0.000 1.144 143 R HN 0.608 nan 8.270 nan 0.000 0.447 144 Y N 0.219 120.146 120.300 -0.622 0.000 2.665 144 Y HA 0.349 4.912 4.550 0.022 0.000 0.336 144 Y C 0.132 175.652 175.900 -0.633 0.000 1.085 144 Y CA -0.840 56.841 58.100 -0.698 0.000 1.096 144 Y CB 2.132 39.999 38.460 -0.989 0.000 1.301 144 Y HN 0.432 nan 8.280 nan 0.000 0.493 145 Q N -0.383 119.333 119.800 -0.141 0.000 2.418 145 Q HA 0.498 4.851 4.340 0.021 0.000 0.282 145 Q C -2.223 173.834 176.000 0.095 0.000 1.044 145 Q CA -1.099 54.712 55.803 0.013 0.000 0.813 145 Q CB 2.092 30.835 28.738 0.010 0.000 1.428 145 Q HN 0.632 nan 8.270 nan 0.000 0.402 146 Y N 1.353 121.751 120.300 0.164 0.000 2.309 146 Y HA 0.250 4.813 4.550 0.022 0.000 0.327 146 Y C 0.789 176.738 175.900 0.082 0.000 1.172 146 Y CA 0.158 58.350 58.100 0.155 0.000 1.280 146 Y CB 1.090 39.640 38.460 0.150 0.000 1.234 146 Y HN 0.725 nan 8.280 nan 0.000 0.512 147 N N 1.067 119.939 118.700 0.287 0.000 2.184 147 N HA 0.101 4.853 4.740 0.021 0.000 0.206 147 N C -0.459 175.160 175.510 0.182 0.000 1.151 147 N CA 0.390 53.547 53.050 0.178 0.000 0.878 147 N CB 0.898 39.462 38.487 0.130 0.000 1.014 147 N HN 0.383 nan 8.380 nan 0.000 0.512 148 V N -2.381 117.688 119.914 0.258 0.000 3.139 148 V HA 0.555 4.688 4.120 0.021 0.000 0.310 148 V C 0.018 176.166 176.094 0.089 0.000 1.260 148 V CA -1.115 61.308 62.300 0.205 0.000 1.064 148 V CB 1.253 33.258 31.823 0.303 0.000 1.160 148 V HN -0.188 nan 8.190 nan 0.000 0.470 149 L N 3.389 124.630 121.223 0.029 0.000 2.385 149 L HA 0.392 4.745 4.340 0.021 0.000 0.281 149 L C -2.192 174.546 176.870 -0.221 0.000 1.106 149 L CA -1.314 53.444 54.840 -0.136 0.000 0.856 149 L CB 0.782 42.735 42.059 -0.177 0.000 1.186 149 L HN 0.514 nan 8.230 nan 0.000 0.453 150 P HA 0.033 nan 4.420 nan 0.000 0.280 150 P C -0.696 176.498 177.300 -0.177 0.000 1.244 150 P CA -0.541 62.231 63.100 -0.546 0.000 0.784 150 P CB 1.039 32.036 31.700 -1.171 0.000 0.913 151 Q N 1.644 121.434 119.800 -0.018 0.000 2.300 151 Q HA 0.211 4.564 4.340 0.021 0.000 0.280 151 Q C 1.471 177.605 176.000 0.223 0.000 1.033 151 Q CA 1.731 57.614 55.803 0.134 0.000 0.903 151 Q CB 0.065 28.815 28.738 0.021 0.000 1.195 151 Q HN 0.922 nan 8.270 nan 0.000 0.386 152 G N 2.983 111.908 108.800 0.208 0.000 2.176 152 G HA2 -0.257 3.715 3.960 0.021 0.000 0.232 152 G HA3 -0.257 3.715 3.960 0.021 0.000 0.232 152 G C -0.477 174.594 174.900 0.285 0.000 0.986 152 G CA 0.075 45.336 45.100 0.268 0.000 0.643 152 G HN 0.577 nan 8.290 nan 0.000 0.522 153 W N 1.747 122.948 121.300 -0.166 0.000 2.381 153 W HA 0.688 5.361 4.660 0.022 0.000 0.329 153 W C 1.255 177.620 176.519 -0.256 0.000 1.157 153 W CA -0.725 56.414 57.345 -0.343 0.000 1.240 153 W CB 1.006 30.107 29.460 -0.599 0.000 1.199 153 W HN 0.019 nan 8.180 nan 0.000 0.579 154 K N 2.172 122.020 120.400 -0.919 0.000 2.034 154 K HA -0.187 4.146 4.320 0.021 0.000 0.214 154 K C 1.764 177.684 176.600 -1.133 0.000 1.051 154 K CA 2.209 57.987 56.287 -0.849 0.000 0.931 154 K CB -0.719 31.392 32.500 -0.648 0.000 0.715 154 K HN 0.749 nan 8.250 nan 0.000 0.446 155 G N -0.664 106.833 108.800 -2.172 0.000 2.813 155 G HA2 -0.073 3.900 3.960 0.021 0.000 0.209 155 G HA3 -0.073 3.900 3.960 0.021 0.000 0.209 155 G C 1.237 175.404 174.900 -1.222 0.000 1.150 155 G CA 0.266 43.992 45.100 -2.290 0.000 0.785 155 G HN 0.226 nan 8.290 nan 0.000 0.535 156 S N 1.857 117.084 115.700 -0.789 0.000 2.359 156 S HA -0.112 4.371 4.470 0.021 0.000 0.222 156 S C 0.168 174.333 174.600 -0.725 0.000 1.038 156 S CA 1.610 59.382 58.200 -0.713 0.000 1.051 156 S CB -0.848 61.752 63.200 -1.000 0.000 0.944 156 S HN 0.283 nan 8.310 nan 0.000 0.433 157 P HA -0.126 nan 4.420 nan 0.000 0.216 157 P C 1.342 178.585 177.300 -0.096 0.000 1.154 157 P CA 1.697 64.711 63.100 -0.142 0.000 0.865 157 P CB -0.073 31.557 31.700 -0.117 0.000 0.789 158 A N -1.133 121.525 122.820 -0.270 0.000 1.855 158 A HA -0.082 4.251 4.320 0.021 0.000 0.213 158 A C 2.154 179.631 177.584 -0.178 0.000 1.195 158 A CA 1.057 52.966 52.037 -0.213 0.000 0.610 158 A CB -1.477 17.362 19.000 -0.269 0.000 0.837 158 A HN 0.066 nan 8.150 nan 0.000 0.444 159 I N -1.188 119.224 120.570 -0.264 0.000 2.335 159 I HA -0.260 3.923 4.170 0.021 0.000 0.251 159 I C 2.300 178.393 176.117 -0.040 0.000 1.129 159 I CA 1.628 62.843 61.300 -0.143 0.000 1.402 159 I CB -0.225 37.683 38.000 -0.154 0.000 1.069 159 I HN 0.539 nan 8.210 nan 0.000 0.424 160 F N 0.979 120.819 119.950 -0.185 0.000 2.187 160 F HA -0.199 4.341 4.527 0.021 0.000 0.295 160 F C 2.573 178.335 175.800 -0.065 0.000 1.091 160 F CA 1.067 59.013 58.000 -0.089 0.000 1.308 160 F CB -0.007 38.985 39.000 -0.013 0.000 1.030 160 F HN -0.086 nan 8.300 nan 0.000 0.487 161 Q N 0.719 120.285 119.800 -0.390 0.000 2.050 161 Q HA -0.196 4.157 4.340 0.021 0.000 0.202 161 Q C 2.601 178.398 176.000 -0.338 0.000 0.980 161 Q CA 2.251 57.776 55.803 -0.463 0.000 0.840 161 Q CB -0.730 27.877 28.738 -0.218 0.000 0.898 161 Q HN 0.487 nan 8.270 nan 0.000 0.424 162 S N -1.011 114.572 115.700 -0.194 0.000 2.359 162 S HA -0.204 4.279 4.470 0.021 0.000 0.223 162 S C 2.098 176.604 174.600 -0.158 0.000 1.039 162 S CA 1.859 59.982 58.200 -0.128 0.000 1.042 162 S CB -0.550 62.613 63.200 -0.062 0.000 0.915 162 S HN 0.410 nan 8.310 nan 0.000 0.439 163 S N 1.382 116.984 115.700 -0.164 0.000 2.359 163 S HA -0.109 4.374 4.470 0.021 0.000 0.224 163 S C 1.855 176.308 174.600 -0.244 0.000 1.035 163 S CA 1.702 59.811 58.200 -0.153 0.000 1.018 163 S CB -0.598 62.563 63.200 -0.064 0.000 0.876 163 S HN 0.617 nan 8.310 nan 0.000 0.448 164 M N 2.152 121.533 119.600 -0.364 0.000 2.082 164 M HA -0.127 4.366 4.480 0.021 0.000 0.258 164 M C 1.977 178.102 176.300 -0.291 0.000 1.069 164 M CA 1.810 56.873 55.300 -0.396 0.000 1.102 164 M CB -1.629 30.596 32.600 -0.626 0.000 1.336 164 M HN 0.197 nan 8.290 nan 0.000 0.404 165 T N 0.925 115.328 114.554 -0.251 0.000 2.699 165 T HA -0.185 4.178 4.350 0.021 0.000 0.268 165 T C 1.781 176.394 174.700 -0.145 0.000 1.036 165 T CA 1.915 63.913 62.100 -0.170 0.000 1.147 165 T CB -0.209 68.581 68.868 -0.130 0.000 0.862 165 T HN 0.481 nan 8.240 nan 0.000 0.446 166 K N 0.560 120.864 120.400 -0.161 0.000 2.002 166 K HA -0.011 4.321 4.320 0.021 0.000 0.209 166 K C 2.265 178.742 176.600 -0.205 0.000 1.048 166 K CA 1.295 57.495 56.287 -0.145 0.000 0.930 166 K CB -0.421 31.997 32.500 -0.136 0.000 0.714 166 K HN 0.336 nan 8.250 nan 0.000 0.438 167 I N 1.035 121.385 120.570 -0.367 0.000 2.151 167 I HA -0.313 3.870 4.170 0.021 0.000 0.243 167 I C 2.163 178.155 176.117 -0.209 0.000 1.080 167 I CA 0.992 61.932 61.300 -0.600 0.000 1.339 167 I CB -0.326 37.201 38.000 -0.789 0.000 1.039 167 I HN 0.082 nan 8.210 nan 0.000 0.409 168 L N 0.551 121.694 121.223 -0.133 0.000 2.017 168 L HA -0.218 4.135 4.340 0.021 0.000 0.208 168 L C 2.450 179.361 176.870 0.067 0.000 1.073 168 L CA 1.664 56.496 54.840 -0.012 0.000 0.745 168 L CB -1.235 40.785 42.059 -0.065 0.000 0.894 168 L HN 0.295 nan 8.230 nan 0.000 0.432 169 E N -0.488 119.723 120.200 0.018 0.000 2.181 169 E HA -0.311 4.052 4.350 0.021 0.000 0.225 169 E C -0.493 176.150 176.600 0.073 0.000 1.073 169 E CA 2.592 59.014 56.400 0.036 0.000 0.916 169 E CB -0.859 28.848 29.700 0.012 0.000 0.793 169 E HN 0.312 nan 8.360 nan 0.000 0.472 170 P HA -0.187 nan 4.420 nan 0.000 0.208 170 P C 1.199 178.542 177.300 0.072 0.000 1.189 170 P CA 1.506 64.674 63.100 0.115 0.000 0.931 170 P CB -0.361 31.476 31.700 0.228 0.000 0.783 171 F N 0.404 120.260 119.950 -0.157 0.000 2.106 171 F HA -0.335 4.205 4.527 0.021 0.000 0.299 171 F C 2.294 178.029 175.800 -0.108 0.000 1.082 171 F CA 1.818 59.671 58.000 -0.244 0.000 1.244 171 F CB -0.338 38.463 39.000 -0.331 0.000 0.997 171 F HN -0.201 nan 8.300 nan 0.000 0.486 172 R N 0.004 120.611 120.500 0.179 0.000 2.075 172 R HA -0.144 4.209 4.340 0.021 0.000 0.232 172 R C 2.176 178.481 176.300 0.010 0.000 1.126 172 R CA 1.634 57.794 56.100 0.100 0.000 0.963 172 R CB -0.454 29.899 30.300 0.089 0.000 0.858 172 R HN 0.311 nan 8.270 nan 0.000 0.435 173 K N 0.601 121.004 120.400 0.004 0.000 2.283 173 K HA -0.136 4.197 4.320 0.021 0.000 0.202 173 K C 1.719 178.289 176.600 -0.050 0.000 1.048 173 K CA 1.036 57.315 56.287 -0.014 0.000 0.948 173 K CB 0.124 32.625 32.500 0.002 0.000 0.742 173 K HN 0.303 nan 8.250 nan 0.000 0.458 174 Q N -0.262 119.477 119.800 -0.102 0.000 2.319 174 Q HA 0.096 4.449 4.340 0.021 0.000 0.202 174 Q C -0.138 175.740 176.000 -0.203 0.000 0.896 174 Q CA 0.180 55.893 55.803 -0.150 0.000 0.942 174 Q CB 0.640 29.262 28.738 -0.193 0.000 1.083 174 Q HN 0.197 nan 8.270 nan 0.000 0.510 175 N N 0.772 119.356 118.700 -0.193 0.000 2.651 175 N HA 0.095 4.848 4.740 0.021 0.000 0.277 175 N C -2.368 173.103 175.510 -0.064 0.000 1.787 175 N CA -0.670 52.275 53.050 -0.174 0.000 0.818 175 N CB 1.186 39.478 38.487 -0.324 0.000 1.316 175 N HN 0.063 nan 8.380 nan 0.000 0.503 176 P HA -0.171 nan 4.420 nan 0.000 0.224 176 P C 0.521 177.823 177.300 0.004 0.000 1.142 176 P CA 1.273 64.367 63.100 -0.010 0.000 0.778 176 P CB 0.376 32.068 31.700 -0.013 0.000 0.764 177 D N -0.077 120.323 120.400 0.000 0.000 2.149 177 D HA -0.051 4.602 4.640 0.021 0.000 0.206 177 D C 1.224 177.549 176.300 0.042 0.000 0.967 177 D CA 0.285 54.294 54.000 0.017 0.000 0.848 177 D CB -0.729 40.077 40.800 0.010 0.000 0.998 177 D HN 0.103 nan 8.370 nan 0.000 0.474 178 I N 1.611 122.216 120.570 0.057 0.000 2.754 178 I HA 0.052 4.235 4.170 0.021 0.000 0.285 178 I C 0.344 176.518 176.117 0.095 0.000 1.166 178 I CA -0.382 60.981 61.300 0.106 0.000 1.417 178 I CB 1.168 39.267 38.000 0.164 0.000 1.382 178 I HN -0.172 nan 8.210 nan 0.000 0.588 179 V N 7.100 127.072 119.914 0.097 0.000 2.531 179 V HA 0.491 4.624 4.120 0.021 0.000 0.301 179 V C 0.001 176.148 176.094 0.087 0.000 1.034 179 V CA -0.508 61.835 62.300 0.072 0.000 0.865 179 V CB 2.161 34.006 31.823 0.037 0.000 0.995 179 V HN 0.440 nan 8.190 nan 0.000 0.424 180 I N 4.880 125.501 120.570 0.084 0.000 2.465 180 I HA 0.465 4.648 4.170 0.021 0.000 0.291 180 I C -1.349 174.835 176.117 0.112 0.000 1.014 180 I CA -0.812 60.541 61.300 0.088 0.000 1.093 180 I CB 2.058 40.089 38.000 0.051 0.000 1.267 180 I HN 0.649 nan 8.210 nan 0.000 0.431 181 Y N 5.625 125.916 120.300 -0.015 0.000 2.341 181 Y HA 0.422 4.985 4.550 0.022 0.000 0.338 181 Y C -0.700 175.221 175.900 0.036 0.000 0.965 181 Y CA -0.571 57.501 58.100 -0.046 0.000 1.108 181 Y CB 1.337 39.686 38.460 -0.185 0.000 1.180 181 Y HN 0.500 nan 8.280 nan 0.000 0.458 182 Q N 6.352 125.829 119.800 -0.537 0.000 2.274 182 Q HA 0.202 4.554 4.340 0.021 0.000 0.256 182 Q C -1.662 174.038 176.000 -0.500 0.000 0.927 182 Q CA -0.529 55.054 55.803 -0.366 0.000 0.939 182 Q CB 1.943 30.509 28.738 -0.285 0.000 1.201 182 Q HN 0.838 nan 8.270 nan 0.000 0.426 183 Y N 4.486 124.643 120.300 -0.240 0.000 2.787 183 Y HA 0.252 4.815 4.550 0.022 0.000 0.352 183 Y C 0.192 176.157 175.900 0.108 0.000 1.027 183 Y CA -0.796 57.288 58.100 -0.026 0.000 1.219 183 Y CB 0.166 38.840 38.460 0.358 0.000 1.110 183 Y HN 0.694 nan 8.280 nan 0.000 0.614 184 V N 1.323 121.160 119.914 -0.128 0.000 0.685 184 V HA -0.515 3.618 4.120 0.021 0.000 0.092 184 V C 0.773 176.901 176.094 0.057 0.000 0.864 184 V CA 2.010 64.243 62.300 -0.111 0.000 3.115 184 V CB -0.958 30.648 31.823 -0.360 0.000 0.240 184 V HN 0.662 nan 8.190 nan 0.000 0.180 185 D N 0.425 120.813 120.400 -0.020 0.000 2.360 185 D HA 0.201 4.854 4.640 0.021 0.000 0.210 185 D C 0.231 176.556 176.300 0.041 0.000 1.047 185 D CA 0.483 54.499 54.000 0.027 0.000 0.854 185 D CB 0.019 40.769 40.800 -0.084 0.000 0.936 185 D HN 0.633 nan 8.370 nan 0.000 0.514 186 D N -0.174 120.271 120.400 0.075 0.000 2.388 186 D HA 0.423 5.076 4.640 0.021 0.000 0.254 186 D C -0.515 175.839 176.300 0.090 0.000 1.111 186 D CA -0.389 53.657 54.000 0.076 0.000 0.993 186 D CB 1.555 42.484 40.800 0.215 0.000 1.118 186 D HN -0.172 nan 8.370 nan 0.000 0.502 187 L N 1.335 122.537 121.223 -0.034 0.000 2.528 187 L HA 0.266 4.619 4.340 0.021 0.000 0.267 187 L C -1.851 174.966 176.870 -0.087 0.000 0.961 187 L CA -0.545 54.301 54.840 0.011 0.000 0.866 187 L CB 1.132 43.163 42.059 -0.048 0.000 1.248 187 L HN 0.239 nan 8.230 nan 0.000 0.404 188 Y N 4.044 124.314 120.300 -0.050 0.000 2.335 188 Y HA 0.652 5.215 4.550 0.022 0.000 0.339 188 Y C -0.052 175.822 175.900 -0.043 0.000 0.987 188 Y CA -0.866 57.165 58.100 -0.115 0.000 1.140 188 Y CB 1.715 40.067 38.460 -0.180 0.000 1.173 188 Y HN 0.233 nan 8.280 nan 0.000 0.486 189 V N 3.444 123.404 119.914 0.076 0.000 2.376 189 V HA 0.812 4.945 4.120 0.021 0.000 0.287 189 V C 0.268 176.494 176.094 0.219 0.000 1.015 189 V CA -0.751 61.625 62.300 0.127 0.000 0.834 189 V CB 1.187 33.063 31.823 0.090 0.000 1.001 189 V HN 0.911 nan 8.190 nan 0.000 0.428 190 G N 2.785 111.695 108.800 0.183 0.000 2.644 190 G HA2 0.919 4.892 3.960 0.021 0.000 0.307 190 G HA3 0.919 4.892 3.960 0.021 0.000 0.307 190 G C -0.570 174.439 174.900 0.182 0.000 1.250 190 G CA -0.055 45.144 45.100 0.165 0.000 0.996 190 G HN 1.156 nan 8.290 nan 0.000 0.489 191 S N -1.641 114.121 115.700 0.102 0.000 2.656 191 S HA 0.408 4.891 4.470 0.021 0.000 0.265 191 S C -1.525 173.099 174.600 0.040 0.000 1.132 191 S CA -0.708 57.562 58.200 0.117 0.000 0.819 191 S CB 1.693 65.047 63.200 0.257 0.000 1.119 191 S HN 0.378 nan 8.310 nan 0.000 0.476 192 D N 0.865 121.297 120.400 0.053 0.000 2.696 192 D HA 0.328 4.981 4.640 0.021 0.000 0.269 192 D C -0.222 176.105 176.300 0.045 0.000 1.319 192 D CA -0.018 54.000 54.000 0.029 0.000 0.826 192 D CB 0.300 41.114 40.800 0.023 0.000 1.086 192 D HN 0.399 nan 8.370 nan 0.000 0.481 193 L N 1.437 122.710 121.223 0.083 0.000 2.417 193 L HA 0.168 4.521 4.340 0.021 0.000 0.268 193 L C 1.075 177.995 176.870 0.083 0.000 1.158 193 L CA -0.744 54.151 54.840 0.092 0.000 0.819 193 L CB 0.475 42.618 42.059 0.139 0.000 1.112 193 L HN 0.036 nan 8.230 nan 0.000 0.458 194 E N 1.443 121.681 120.200 0.063 0.000 2.459 194 E HA -0.071 4.292 4.350 0.021 0.000 0.264 194 E C 0.845 177.492 176.600 0.079 0.000 1.055 194 E CA -0.141 56.291 56.400 0.053 0.000 0.957 194 E CB 0.623 30.348 29.700 0.041 0.000 0.952 194 E HN 0.446 nan 8.360 nan 0.000 0.448 195 I N 2.257 122.867 120.570 0.067 0.000 2.103 195 I HA -0.365 3.818 4.170 0.021 0.000 0.241 195 I C 2.272 178.455 176.117 0.110 0.000 1.036 195 I CA 2.170 63.522 61.300 0.086 0.000 1.300 195 I CB -0.903 37.132 38.000 0.059 0.000 1.010 195 I HN 0.912 nan 8.210 nan 0.000 0.406 196 G N -0.568 108.278 108.800 0.076 0.000 2.446 196 G HA2 -0.270 3.703 3.960 0.021 0.000 0.217 196 G HA3 -0.270 3.703 3.960 0.021 0.000 0.217 196 G C 1.552 176.494 174.900 0.069 0.000 1.168 196 G CA 0.373 45.512 45.100 0.065 0.000 0.771 196 G HN 0.297 nan 8.290 nan 0.000 0.551 197 Q N 0.024 119.867 119.800 0.072 0.000 2.061 197 Q HA -0.167 4.186 4.340 0.021 0.000 0.204 197 Q C 2.203 178.251 176.000 0.079 0.000 0.984 197 Q CA 1.961 57.802 55.803 0.064 0.000 0.846 197 Q CB -0.665 28.109 28.738 0.061 0.000 0.902 197 Q HN 0.733 nan 8.270 nan 0.000 0.421 198 H N 0.586 119.681 119.070 0.043 0.000 2.265 198 H HA -0.140 4.430 4.556 0.022 0.000 0.295 198 H C 2.108 177.475 175.328 0.064 0.000 1.084 198 H CA 2.583 58.665 56.048 0.056 0.000 1.261 198 H CB -0.118 29.680 29.762 0.060 0.000 1.360 198 H HN 0.152 nan 8.280 nan 0.000 0.487 199 R N -0.505 120.003 120.500 0.014 0.000 2.139 199 R HA -0.138 4.215 4.340 0.021 0.000 0.243 199 R C 1.875 178.154 176.300 -0.035 0.000 1.145 199 R CA 1.920 58.008 56.100 -0.020 0.000 0.976 199 R CB -0.311 30.022 30.300 0.054 0.000 0.866 199 R HN 0.409 nan 8.270 nan 0.000 0.449 200 T N 1.107 115.653 114.554 -0.012 0.000 2.668 200 T HA -0.084 4.279 4.350 0.021 0.000 0.262 200 T C 1.587 176.287 174.700 -0.000 0.000 1.045 200 T CA 1.177 63.279 62.100 0.003 0.000 1.152 200 T CB -0.084 68.791 68.868 0.012 0.000 0.864 200 T HN 0.172 nan 8.240 nan 0.000 0.419 201 K N 1.025 121.412 120.400 -0.021 0.000 2.044 201 K HA -0.060 4.273 4.320 0.021 0.000 0.210 201 K C 2.256 178.898 176.600 0.070 0.000 1.049 201 K CA 0.989 57.290 56.287 0.023 0.000 0.927 201 K CB -0.849 31.649 32.500 -0.004 0.000 0.713 201 K HN 0.280 nan 8.250 nan 0.000 0.443 202 I N 1.393 121.912 120.570 -0.084 0.000 2.118 202 I HA -0.267 3.916 4.170 0.021 0.000 0.241 202 I C 2.156 178.279 176.117 0.010 0.000 1.070 202 I CA 1.543 62.801 61.300 -0.070 0.000 1.327 202 I CB -1.070 36.841 38.000 -0.147 0.000 1.034 202 I HN 0.177 nan 8.210 nan 0.000 0.405 203 E N 0.707 120.917 120.200 0.017 0.000 2.204 203 E HA -0.191 4.172 4.350 0.021 0.000 0.195 203 E C 2.127 178.779 176.600 0.086 0.000 0.990 203 E CA 0.917 57.343 56.400 0.044 0.000 0.821 203 E CB -0.105 29.617 29.700 0.037 0.000 0.750 203 E HN 0.469 nan 8.360 nan 0.000 0.477 204 E N -0.401 119.875 120.200 0.128 0.000 2.072 204 E HA -0.186 4.177 4.350 0.021 0.000 0.191 204 E C 1.998 178.791 176.600 0.322 0.000 0.985 204 E CA 0.809 57.337 56.400 0.214 0.000 0.801 204 E CB -0.138 29.693 29.700 0.219 0.000 0.750 204 E HN 0.167 nan 8.360 nan 0.000 0.452 205 L N 1.599 122.976 121.223 0.255 0.000 1.976 205 L HA -0.181 4.172 4.340 0.021 0.000 0.209 205 L C 2.169 179.017 176.870 -0.038 0.000 1.071 205 L CA 1.741 56.475 54.840 -0.177 0.000 0.746 205 L CB -0.312 41.506 42.059 -0.401 0.000 0.890 205 L HN -0.085 nan 8.230 nan 0.000 0.432 206 R N -0.897 119.608 120.500 0.008 0.000 2.174 206 R HA -0.226 4.127 4.340 0.021 0.000 0.253 206 R C 2.225 178.574 176.300 0.082 0.000 1.165 206 R CA 1.639 57.760 56.100 0.034 0.000 0.984 206 R CB -0.409 29.914 30.300 0.037 0.000 0.873 206 R HN 0.549 nan 8.270 nan 0.000 0.456 207 Q N -0.747 119.125 119.800 0.121 0.000 2.096 207 Q HA -0.119 4.234 4.340 0.021 0.000 0.197 207 Q C 1.857 177.977 176.000 0.199 0.000 0.964 207 Q CA 1.275 57.159 55.803 0.136 0.000 0.838 207 Q CB -0.268 28.549 28.738 0.131 0.000 0.906 207 Q HN 0.463 nan 8.270 nan 0.000 0.444 208 H N 0.711 119.876 119.070 0.158 0.000 2.422 208 H HA -0.048 4.521 4.556 0.021 0.000 0.298 208 H C 1.776 177.325 175.328 0.368 0.000 1.098 208 H CA 1.372 57.585 56.048 0.275 0.000 1.315 208 H CB -0.003 29.902 29.762 0.237 0.000 1.382 208 H HN 0.101 nan 8.280 nan 0.000 0.523 209 L N -1.141 120.212 121.223 0.217 0.000 2.270 209 L HA -0.032 4.321 4.340 0.021 0.000 0.210 209 L C 2.033 179.016 176.870 0.189 0.000 1.104 209 L CA 0.124 55.065 54.840 0.169 0.000 0.804 209 L CB -0.171 41.932 42.059 0.073 0.000 0.937 209 L HN 0.230 nan 8.230 nan 0.000 0.450 210 L N 0.324 121.630 121.223 0.137 0.000 2.072 210 L HA -0.063 4.290 4.340 0.021 0.000 0.205 210 L C 2.464 179.368 176.870 0.055 0.000 1.079 210 L CA 1.535 56.430 54.840 0.091 0.000 0.752 210 L CB -0.476 41.621 42.059 0.063 0.000 0.906 210 L HN 0.089 nan 8.230 nan 0.000 0.436 211 R N -1.635 118.868 120.500 0.005 0.000 2.397 211 R HA -0.180 4.173 4.340 0.021 0.000 0.213 211 R C 0.317 176.377 176.300 -0.399 0.000 1.102 211 R CA 0.580 56.538 56.100 -0.238 0.000 1.040 211 R CB -0.245 29.802 30.300 -0.423 0.000 0.844 211 R HN 0.425 nan 8.270 nan 0.000 0.478 212 W N -0.378 120.895 121.300 -0.044 0.000 1.832 212 W HA 0.227 4.900 4.660 0.022 0.000 0.297 212 W C 0.577 177.101 176.519 0.008 0.000 0.891 212 W CA 0.048 57.376 57.345 -0.028 0.000 2.000 212 W CB 0.787 30.211 29.460 -0.061 0.000 1.081 212 W HN 0.272 nan 8.180 nan 0.000 0.499 213 G N 1.657 110.545 108.800 0.147 0.000 2.186 213 G HA2 -0.334 3.638 3.960 0.021 0.000 0.266 213 G HA3 -0.334 3.638 3.960 0.021 0.000 0.266 213 G C 0.123 175.098 174.900 0.124 0.000 0.982 213 G CA 0.344 45.513 45.100 0.115 0.000 0.670 213 G HN 0.191 nan 8.290 nan 0.000 0.533 214 L N 1.717 123.030 121.223 0.150 0.000 2.290 214 L HA 0.508 4.861 4.340 0.021 0.000 0.284 214 L C 1.015 177.936 176.870 0.085 0.000 1.078 214 L CA 0.001 54.914 54.840 0.121 0.000 0.815 214 L CB 1.242 43.382 42.059 0.135 0.000 1.162 214 L HN 0.321 nan 8.230 nan 0.000 0.435 215 T N -0.754 113.837 114.554 0.061 0.000 2.824 215 T HA 0.682 5.045 4.350 0.021 0.000 0.280 215 T C -0.054 174.664 174.700 0.031 0.000 0.995 215 T CA -0.715 61.411 62.100 0.044 0.000 1.009 215 T CB 1.699 70.588 68.868 0.035 0.000 0.955 215 T HN 0.619 nan 8.240 nan 0.000 0.452 216 T N 0.556 115.129 114.554 0.032 0.000 2.916 216 T HA 0.708 5.071 4.350 0.021 0.000 0.292 216 T C -3.051 171.672 174.700 0.037 0.000 1.055 216 T CA -1.921 60.194 62.100 0.025 0.000 1.009 216 T CB 0.968 69.847 68.868 0.019 0.000 1.118 216 T HN 0.421 nan 8.240 nan 0.000 0.497 217 P HA 0.334 nan 4.420 nan 0.000 0.275 217 P C -0.477 176.885 177.300 0.103 0.000 1.228 217 P CA -0.403 62.746 63.100 0.081 0.000 0.786 217 P CB 0.422 32.173 31.700 0.085 0.000 0.927 218 D N 1.213 121.711 120.400 0.164 0.000 2.339 218 D HA -0.006 4.647 4.640 0.021 0.000 0.245 218 D C 1.215 177.554 176.300 0.064 0.000 1.115 218 D CA -0.166 53.903 54.000 0.115 0.000 0.917 218 D CB 1.020 41.903 40.800 0.139 0.000 1.192 218 D HN 0.156 nan 8.370 nan 0.000 0.428 219 K N 2.480 122.897 120.400 0.028 0.000 2.127 219 K HA -0.260 4.073 4.320 0.021 0.000 0.212 219 K C 1.595 178.186 176.600 -0.015 0.000 1.050 219 K CA 2.215 58.513 56.287 0.018 0.000 0.929 219 K CB -0.150 32.358 32.500 0.014 0.000 0.715 219 K HN 0.468 nan 8.250 nan 0.000 0.457 220 K N -1.983 118.350 120.400 -0.112 0.000 2.459 220 K HA -0.037 4.296 4.320 0.021 0.000 0.193 220 K C 0.942 177.412 176.600 -0.217 0.000 1.030 220 K CA 1.311 57.483 56.287 -0.190 0.000 1.026 220 K CB -0.165 32.164 32.500 -0.284 0.000 0.809 220 K HN 0.380 nan 8.250 nan 0.000 0.504 221 H N 0.267 119.359 119.070 0.037 0.000 2.652 221 H HA 0.185 4.754 4.556 0.021 0.000 0.274 221 H C -0.227 175.128 175.328 0.045 0.000 1.021 221 H CA -0.549 55.521 56.048 0.036 0.000 1.187 221 H CB 0.527 30.306 29.762 0.028 0.000 1.505 221 H HN 0.205 nan 8.280 nan 0.000 0.530 222 Q N 1.431 121.312 119.800 0.135 0.000 2.293 222 Q HA 0.186 4.539 4.340 0.021 0.000 0.251 222 Q C -0.210 175.874 176.000 0.140 0.000 0.930 222 Q CA -0.239 55.637 55.803 0.123 0.000 0.893 222 Q CB 1.544 30.347 28.738 0.108 0.000 1.215 222 Q HN 0.230 nan 8.270 nan 0.000 0.425 223 K N 1.989 122.498 120.400 0.180 0.000 2.326 223 K HA 0.118 4.451 4.320 0.021 0.000 0.275 223 K C -0.232 176.522 176.600 0.257 0.000 1.018 223 K CA 0.020 56.441 56.287 0.222 0.000 0.962 223 K CB 0.610 33.291 32.500 0.302 0.000 0.953 223 K HN 0.437 nan 8.250 nan 0.000 0.475 224 E N 2.459 122.677 120.200 0.031 0.000 2.227 224 E HA 0.295 4.658 4.350 0.021 0.000 0.268 224 E C -2.430 173.829 176.600 -0.568 0.000 0.907 224 E CA -2.281 54.027 56.400 -0.153 0.000 0.786 224 E CB 1.435 31.104 29.700 -0.051 0.000 1.191 224 E HN 0.332 nan 8.360 nan 0.000 0.411 225 P HA -0.059 nan 4.420 nan 0.000 0.265 225 P C -2.202 174.811 177.300 -0.479 0.000 1.167 225 P CA -0.223 62.379 63.100 -0.831 0.000 0.760 225 P CB -0.152 31.344 31.700 -0.340 0.000 0.783 226 P HA 0.263 nan 4.420 nan 0.000 0.276 226 P C -1.107 175.907 177.300 -0.476 0.000 1.261 226 P CA -0.132 62.558 63.100 -0.683 0.000 0.800 226 P CB 0.667 31.895 31.700 -0.787 0.000 1.066 227 F N -0.181 119.811 119.950 0.070 0.000 2.426 227 F HA 0.351 4.890 4.527 0.021 0.000 0.348 227 F C 0.628 176.594 175.800 0.276 0.000 1.124 227 F CA -0.737 57.382 58.000 0.197 0.000 1.008 227 F CB 1.050 40.232 39.000 0.303 0.000 1.139 227 F HN -0.012 nan 8.300 nan 0.000 0.452 228 L N 3.458 124.938 121.223 0.429 0.000 2.385 228 L HA 0.113 4.466 4.340 0.021 0.000 0.281 228 L C -1.065 176.104 176.870 0.498 0.000 1.106 228 L CA -0.040 55.032 54.840 0.386 0.000 0.856 228 L CB 0.375 42.584 42.059 0.249 0.000 1.186 228 L HN 0.675 nan 8.230 nan 0.000 0.453 229 W N 6.615 128.093 121.300 0.297 0.000 2.715 229 W HA 0.371 5.044 4.660 0.021 0.000 0.331 229 W C -0.061 176.604 176.519 0.244 0.000 1.031 229 W CA -0.920 56.577 57.345 0.254 0.000 1.237 229 W CB 1.169 30.736 29.460 0.178 0.000 1.378 229 W HN 0.345 nan 8.180 nan 0.000 0.454 230 M N 5.710 125.101 119.600 -0.348 0.000 2.169 230 M HA -0.225 4.268 4.480 0.021 0.000 0.196 230 M C 1.129 177.155 176.300 -0.457 0.000 0.355 230 M CA 1.894 56.893 55.300 -0.501 0.000 0.396 230 M CB -2.245 29.828 32.600 -0.879 0.000 1.125 230 M HN 1.335 nan 8.290 nan 0.000 0.939 231 G N -1.307 107.303 108.800 -0.317 0.000 2.143 231 G HA2 -0.296 3.676 3.960 0.021 0.000 0.249 231 G HA3 -0.296 3.676 3.960 0.021 0.000 0.249 231 G C -0.293 174.583 174.900 -0.040 0.000 0.981 231 G CA 0.507 45.351 45.100 -0.426 0.000 0.665 231 G HN 0.628 nan 8.290 nan 0.000 0.528 232 Y N -0.482 120.030 120.300 0.354 0.000 2.587 232 Y HA 0.690 5.252 4.550 0.021 0.000 0.337 232 Y C 0.405 176.553 175.900 0.412 0.000 1.065 232 Y CA -0.991 57.402 58.100 0.487 0.000 1.126 232 Y CB 1.687 40.469 38.460 0.537 0.000 1.279 232 Y HN 0.101 nan 8.280 nan 0.000 0.489 233 E N 2.453 123.012 120.200 0.598 0.000 2.182 233 E HA 0.490 4.853 4.350 0.021 0.000 0.258 233 E C -2.011 174.850 176.600 0.435 0.000 0.879 233 E CA -0.422 56.225 56.400 0.412 0.000 0.754 233 E CB 0.737 30.627 29.700 0.317 0.000 1.162 233 E HN 0.563 nan 8.360 nan 0.000 0.419 234 L N 4.981 126.425 121.223 0.368 0.000 2.313 234 L HA 0.503 4.856 4.340 0.021 0.000 0.283 234 L C 0.160 177.167 176.870 0.227 0.000 1.013 234 L CA -0.854 54.224 54.840 0.397 0.000 0.816 234 L CB 1.321 43.641 42.059 0.436 0.000 1.236 234 L HN 0.521 nan 8.230 nan 0.000 0.419 235 H N 2.475 121.767 119.070 0.370 0.000 2.649 235 H HA 0.331 4.900 4.556 0.021 0.000 0.337 235 H C -1.811 173.738 175.328 0.367 0.000 1.282 235 H CA -1.770 54.438 56.048 0.266 0.000 1.333 235 H CB 1.912 31.779 29.762 0.174 0.000 1.787 235 H HN 0.301 nan 8.280 nan 0.000 0.632 236 P HA -0.049 nan 4.420 nan 0.000 0.235 236 P C 0.664 178.220 177.300 0.427 0.000 1.177 236 P CA 0.913 64.197 63.100 0.307 0.000 0.785 236 P CB 0.415 32.213 31.700 0.164 0.000 0.885 237 D N -0.979 119.682 120.400 0.435 0.000 2.454 237 D HA 0.027 4.680 4.640 0.021 0.000 0.219 237 D C 0.484 176.860 176.300 0.126 0.000 1.081 237 D CA 0.439 54.643 54.000 0.340 0.000 0.867 237 D CB 0.178 41.053 40.800 0.125 0.000 1.054 237 D HN 0.200 nan 8.370 nan 0.000 0.500 238 K N -0.651 119.754 120.400 0.009 0.000 2.532 238 K HA 0.459 4.791 4.320 0.021 0.000 0.265 238 K C -0.972 175.628 176.600 -0.000 0.000 0.948 238 K CA -1.048 55.084 56.287 -0.257 0.000 0.842 238 K CB 2.014 34.385 32.500 -0.215 0.000 1.392 238 K HN 0.108 nan 8.250 nan 0.000 0.436 239 W N 0.771 121.931 121.300 -0.234 0.000 2.958 239 W HA 0.806 5.478 4.660 0.021 0.000 0.339 239 W C -1.227 175.392 176.519 0.166 0.000 1.174 239 W CA -0.931 56.461 57.345 0.078 0.000 1.064 239 W CB 0.986 30.489 29.460 0.072 0.000 1.471 239 W HN 0.870 nan 8.180 nan 0.000 0.599 240 T N -0.555 114.133 114.554 0.222 0.000 2.648 240 T HA 0.374 4.736 4.350 0.021 0.000 0.300 240 T C -1.651 173.307 174.700 0.429 0.000 1.751 240 T CA -0.064 61.981 62.100 -0.092 0.000 0.959 240 T CB 0.584 69.372 68.868 -0.134 0.000 1.888 240 T HN 1.024 nan 8.240 nan 0.000 0.480 241 V N 1.405 121.524 119.914 0.343 0.000 2.667 241 V HA 0.725 4.858 4.120 0.021 0.000 0.308 241 V C 0.253 176.567 176.094 0.367 0.000 1.048 241 V CA -0.964 61.655 62.300 0.531 0.000 0.928 241 V CB 1.370 33.569 31.823 0.627 0.000 1.004 241 V HN 1.028 nan 8.190 nan 0.000 0.444 242 Q N 2.087 122.074 119.800 0.311 0.000 2.247 242 Q HA 0.247 4.600 4.340 0.021 0.000 0.288 242 Q C -2.304 173.787 176.000 0.153 0.000 1.079 242 Q CA -1.229 54.692 55.803 0.196 0.000 0.932 242 Q CB -0.706 28.110 28.738 0.130 0.000 1.133 242 Q HN 0.609 nan 8.270 nan 0.000 0.377 243 P HA -0.151 nan 4.420 nan 0.000 0.255 243 P C -0.676 176.656 177.300 0.052 0.000 1.141 243 P CA 0.626 63.779 63.100 0.089 0.000 0.767 243 P CB 0.143 31.888 31.700 0.076 0.000 0.726 244 I N 5.224 125.813 120.570 0.031 0.000 2.359 244 I HA 0.375 4.558 4.170 0.021 0.000 0.294 244 I C -0.983 175.126 176.117 -0.014 0.000 0.987 244 I CA -0.686 60.619 61.300 0.008 0.000 1.225 244 I CB 1.747 39.755 38.000 0.012 0.000 1.366 244 I HN 0.010 nan 8.210 nan 0.000 0.466 245 V N 8.575 128.487 119.914 -0.004 0.000 2.398 245 V HA 0.403 4.535 4.120 0.021 0.000 0.286 245 V C -0.327 175.774 176.094 0.012 0.000 1.026 245 V CA -0.759 61.540 62.300 -0.002 0.000 0.868 245 V CB 1.693 33.517 31.823 0.000 0.000 0.982 245 V HN 0.659 nan 8.190 nan 0.000 0.443 246 L N 8.974 130.208 121.223 0.020 0.000 2.313 246 L HA 0.400 4.753 4.340 0.021 0.000 0.282 246 L C -1.843 175.077 176.870 0.084 0.000 1.092 246 L CA -1.487 53.393 54.840 0.066 0.000 0.831 246 L CB 1.193 43.288 42.059 0.060 0.000 1.159 246 L HN 0.547 nan 8.230 nan 0.000 0.442 247 P HA -0.053 nan 4.420 nan 0.000 0.270 247 P C -0.148 177.198 177.300 0.077 0.000 1.221 247 P CA 0.036 63.144 63.100 0.014 0.000 0.788 247 P CB 0.588 32.207 31.700 -0.134 0.000 0.904 248 E N 0.345 120.537 120.200 -0.013 0.000 2.869 248 E HA 0.100 4.462 4.350 0.021 0.000 0.207 248 E C -0.403 176.182 176.600 -0.026 0.000 0.986 248 E CA -0.194 56.231 56.400 0.041 0.000 1.131 248 E CB -0.333 29.382 29.700 0.024 0.000 1.098 248 E HN 0.218 nan 8.360 nan 0.000 0.459 249 K N 0.191 120.464 120.400 -0.211 0.000 2.188 249 K HA 0.064 4.397 4.320 0.021 0.000 0.246 249 K C 0.192 176.742 176.600 -0.083 0.000 1.026 249 K CA 0.651 56.733 56.287 -0.342 0.000 0.871 249 K CB 0.410 32.370 32.500 -0.900 0.000 1.042 249 K HN 0.088 nan 8.250 nan 0.000 0.509 250 D N -1.625 118.727 120.400 -0.080 0.000 2.500 250 D HA 0.012 4.664 4.640 0.021 0.000 0.218 250 D C -0.145 176.219 176.300 0.106 0.000 1.140 250 D CA -0.098 53.952 54.000 0.083 0.000 0.830 250 D CB 0.568 41.392 40.800 0.041 0.000 1.055 250 D HN 0.179 nan 8.370 nan 0.000 0.512 251 S N -0.000 115.666 115.700 -0.057 0.000 2.659 251 S HA 0.522 5.005 4.470 0.021 0.000 0.312 251 S C -1.891 172.626 174.600 -0.138 0.000 1.114 251 S CA -0.711 57.487 58.200 -0.004 0.000 1.063 251 S CB 0.296 63.472 63.200 -0.041 0.000 0.996 251 S HN 0.132 nan 8.310 nan 0.000 0.478 252 W N 2.592 123.887 121.300 -0.009 0.000 2.529 252 W HA 0.494 5.168 4.660 0.024 0.000 0.321 252 W C 0.632 177.146 176.519 -0.009 0.000 1.047 252 W CA -0.523 56.816 57.345 -0.010 0.000 1.216 252 W CB 1.565 31.019 29.460 -0.010 0.000 1.357 252 W HN 0.398 nan 8.180 nan 0.000 0.489 253 T N 1.472 116.133 114.554 0.177 0.000 2.918 253 T HA 0.150 4.513 4.350 0.021 0.000 0.283 253 T C 1.173 175.946 174.700 0.122 0.000 1.001 253 T CA -0.524 61.639 62.100 0.105 0.000 1.041 253 T CB 1.478 70.371 68.868 0.041 0.000 1.028 253 T HN 0.271 nan 8.240 nan 0.000 0.511 254 V N 3.321 123.282 119.914 0.077 0.000 2.324 254 V HA -0.194 3.939 4.120 0.021 0.000 0.250 254 V C 2.667 178.800 176.094 0.065 0.000 1.060 254 V CA 1.825 64.163 62.300 0.063 0.000 1.042 254 V CB -0.594 31.252 31.823 0.038 0.000 0.650 254 V HN 0.801 nan 8.190 nan 0.000 0.450 255 N N 0.162 118.894 118.700 0.054 0.000 2.084 255 N HA -0.199 4.554 4.740 0.021 0.000 0.190 255 N C 1.570 177.121 175.510 0.068 0.000 1.030 255 N CA 1.877 54.953 53.050 0.044 0.000 0.849 255 N CB -0.201 38.300 38.487 0.024 0.000 1.012 255 N HN 0.509 nan 8.380 nan 0.000 0.423 256 D N 0.931 121.391 120.400 0.100 0.000 2.123 256 D HA -0.130 4.523 4.640 0.021 0.000 0.196 256 D C 2.077 178.523 176.300 0.243 0.000 0.992 256 D CA 0.764 54.859 54.000 0.158 0.000 0.833 256 D CB -0.238 40.669 40.800 0.180 0.000 0.954 256 D HN 0.430 nan 8.370 nan 0.000 0.455 257 I N 0.882 121.587 120.570 0.225 0.000 2.394 257 I HA -0.238 3.945 4.170 0.021 0.000 0.251 257 I C 2.499 178.658 176.117 0.071 0.000 1.136 257 I CA 0.880 62.259 61.300 0.132 0.000 1.425 257 I CB -0.234 37.805 38.000 0.065 0.000 1.079 257 I HN -0.021 nan 8.210 nan 0.000 0.425 258 Q N 0.722 120.560 119.800 0.064 0.000 2.046 258 Q HA -0.154 4.198 4.340 0.021 0.000 0.200 258 Q C 2.245 178.270 176.000 0.041 0.000 0.975 258 Q CA 1.051 56.878 55.803 0.039 0.000 0.836 258 Q CB -0.047 28.709 28.738 0.030 0.000 0.896 258 Q HN 0.405 nan 8.270 nan 0.000 0.428 259 K N 0.733 121.164 120.400 0.051 0.000 2.057 259 K HA -0.148 4.185 4.320 0.021 0.000 0.207 259 K C 2.165 178.799 176.600 0.057 0.000 1.049 259 K CA 0.685 56.997 56.287 0.041 0.000 0.931 259 K CB -0.434 32.088 32.500 0.036 0.000 0.714 259 K HN 0.123 nan 8.250 nan 0.000 0.440 260 L N 1.370 122.649 121.223 0.093 0.000 1.970 260 L HA -0.181 4.171 4.340 0.021 0.000 0.212 260 L C 2.252 179.151 176.870 0.049 0.000 1.071 260 L CA 1.491 56.389 54.840 0.096 0.000 0.751 260 L CB -0.617 41.523 42.059 0.136 0.000 0.889 260 L HN -0.139 nan 8.230 nan 0.000 0.432 261 V N 0.314 120.247 119.914 0.031 0.000 2.332 261 V HA -0.279 3.854 4.120 0.021 0.000 0.248 261 V C 2.621 178.740 176.094 0.040 0.000 1.055 261 V CA 1.878 64.189 62.300 0.019 0.000 1.038 261 V CB -1.765 30.063 31.823 0.009 0.000 0.651 261 V HN 0.686 nan 8.190 nan 0.000 0.450 262 G N -0.190 108.636 108.800 0.042 0.000 2.514 262 G HA2 -0.306 3.666 3.960 0.021 0.000 0.217 262 G HA3 -0.306 3.666 3.960 0.021 0.000 0.217 262 G C 1.646 176.595 174.900 0.083 0.000 1.198 262 G CA 1.201 46.332 45.100 0.052 0.000 0.780 262 G HN 0.478 nan 8.290 nan 0.000 0.565 263 K N -0.157 120.282 120.400 0.066 0.000 2.057 263 K HA 0.065 4.398 4.320 0.021 0.000 0.207 263 K C 2.608 179.288 176.600 0.134 0.000 1.049 263 K CA 0.756 57.098 56.287 0.093 0.000 0.931 263 K CB -0.349 32.179 32.500 0.046 0.000 0.714 263 K HN 0.253 nan 8.250 nan 0.000 0.440 264 L N 1.105 122.376 121.223 0.079 0.000 2.043 264 L HA -0.285 4.068 4.340 0.021 0.000 0.212 264 L C 2.173 179.093 176.870 0.083 0.000 1.075 264 L CA 1.309 56.182 54.840 0.055 0.000 0.752 264 L CB -0.482 41.588 42.059 0.019 0.000 0.891 264 L HN 0.263 nan 8.230 nan 0.000 0.432 265 N N -0.378 118.382 118.700 0.099 0.000 2.007 265 N HA -0.298 4.455 4.740 0.021 0.000 0.197 265 N C 1.622 177.224 175.510 0.153 0.000 1.050 265 N CA 1.784 54.899 53.050 0.109 0.000 0.856 265 N CB -0.401 38.152 38.487 0.110 0.000 1.050 265 N HN 0.440 nan 8.380 nan 0.000 0.423 266 W N 1.533 122.845 121.300 0.020 0.000 2.308 266 W HA -0.273 4.401 4.660 0.023 0.000 0.301 266 W C 1.684 178.246 176.519 0.071 0.000 1.220 266 W CA 1.868 59.228 57.345 0.025 0.000 1.240 266 W CB -0.508 28.938 29.460 -0.022 0.000 1.142 266 W HN 0.165 nan 8.180 nan 0.000 0.521 267 A N 0.376 123.263 122.820 0.112 0.000 2.014 267 A HA -0.139 4.194 4.320 0.021 0.000 0.218 267 A C 2.019 179.631 177.584 0.047 0.000 1.163 267 A CA 1.706 53.789 52.037 0.076 0.000 0.652 267 A CB -1.073 18.002 19.000 0.125 0.000 0.808 267 A HN 0.257 nan 8.150 nan 0.000 0.449 268 S N 0.456 116.168 115.700 0.020 0.000 2.440 268 S HA -0.244 4.239 4.470 0.021 0.000 0.240 268 S C 1.951 176.529 174.600 -0.036 0.000 1.014 268 S CA 1.516 59.720 58.200 0.007 0.000 0.980 268 S CB -0.431 62.772 63.200 0.005 0.000 0.775 268 S HN 0.911 nan 8.310 nan 0.000 0.499 269 Q N -0.191 119.570 119.800 -0.066 0.000 2.488 269 Q HA 0.082 4.435 4.340 0.021 0.000 0.211 269 Q C 1.536 177.573 176.000 0.061 0.000 0.967 269 Q CA 0.949 56.753 55.803 0.003 0.000 0.926 269 Q CB -0.065 28.676 28.738 0.006 0.000 0.992 269 Q HN 0.556 nan 8.270 nan 0.000 0.506 270 I N -1.760 118.792 120.570 -0.030 0.000 5.010 270 I HA 0.187 4.370 4.170 0.021 0.000 0.329 270 I C -0.754 175.220 176.117 -0.238 0.000 1.229 270 I CA -0.466 60.735 61.300 -0.165 0.000 1.399 270 I CB 0.935 38.693 38.000 -0.403 0.000 1.459 270 I HN -0.007 nan 8.210 nan 0.000 0.500 271 Y N 5.267 125.503 120.300 -0.108 0.000 2.504 271 Y HA 0.393 4.955 4.550 0.020 0.000 0.351 271 Y C -2.052 173.806 175.900 -0.070 0.000 0.988 271 Y CA -2.352 55.697 58.100 -0.085 0.000 1.239 271 Y CB 0.051 38.472 38.460 -0.065 0.000 1.128 271 Y HN 0.079 nan 8.280 nan 0.000 0.525 272 P HA 0.172 nan 4.420 nan 0.000 0.275 272 P C 0.704 178.027 177.300 0.038 0.000 1.227 272 P CA 0.507 63.611 63.100 0.006 0.000 0.781 272 P CB 1.621 33.308 31.700 -0.021 0.000 0.906 273 G N 2.136 110.946 108.800 0.017 0.000 2.195 273 G HA2 -0.189 3.784 3.960 0.021 0.000 0.246 273 G HA3 -0.189 3.784 3.960 0.021 0.000 0.246 273 G C 0.223 175.130 174.900 0.012 0.000 0.984 273 G CA -0.444 44.665 45.100 0.015 0.000 0.633 273 G HN 0.471 nan 8.290 nan 0.000 0.525 274 I N 1.400 121.982 120.570 0.020 0.000 2.618 274 I HA 0.285 4.468 4.170 0.021 0.000 0.284 274 I C 0.682 176.796 176.117 -0.004 0.000 1.146 274 I CA 0.700 62.003 61.300 0.005 0.000 1.425 274 I CB 0.701 38.710 38.000 0.015 0.000 1.383 274 I HN 0.131 nan 8.210 nan 0.000 0.562 275 K N 4.782 125.172 120.400 -0.017 0.000 2.371 275 K HA 0.513 4.845 4.320 0.021 0.000 0.251 275 K C 0.279 176.860 176.600 -0.031 0.000 0.934 275 K CA -0.518 55.756 56.287 -0.022 0.000 0.798 275 K CB 2.874 35.357 32.500 -0.029 0.000 1.204 275 K HN 0.442 nan 8.250 nan 0.000 0.427 276 V N -0.454 119.442 119.914 -0.029 0.000 3.382 276 V HA 0.027 4.160 4.120 0.021 0.000 0.296 276 V C 1.510 177.579 176.094 -0.043 0.000 1.529 276 V CA -0.106 62.172 62.300 -0.037 0.000 1.048 276 V CB -0.155 31.655 31.823 -0.021 0.000 0.878 276 V HN 0.757 nan 8.190 nan 0.000 0.442 277 R N 0.680 121.157 120.500 -0.039 0.000 2.112 277 R HA -0.206 4.147 4.340 0.021 0.000 0.242 277 R C 1.988 178.259 176.300 -0.049 0.000 1.137 277 R CA 2.166 58.242 56.100 -0.040 0.000 0.944 277 R CB -1.034 29.242 30.300 -0.039 0.000 0.857 277 R HN 0.469 nan 8.270 nan 0.000 0.435 278 Q N 1.061 120.826 119.800 -0.058 0.000 2.170 278 Q HA 0.070 4.423 4.340 0.021 0.000 0.203 278 Q C 1.474 177.423 176.000 -0.086 0.000 0.976 278 Q CA 0.869 56.631 55.803 -0.068 0.000 0.858 278 Q CB -0.234 28.460 28.738 -0.073 0.000 0.907 278 Q HN 0.393 nan 8.270 nan 0.000 0.433 282 L N 1.859 123.055 121.223 -0.045 0.000 2.275 282 L HA -0.034 4.319 4.340 0.021 0.000 0.215 282 L C 1.715 178.573 176.870 -0.020 0.000 1.119 282 L CA 1.013 55.829 54.840 -0.040 0.000 0.790 282 L CB -0.230 41.791 42.059 -0.062 0.000 0.919 282 L HN 0.166 nan 8.230 nan 0.000 0.443 283 L N -0.831 120.382 121.223 -0.016 0.000 2.554 283 L HA 0.022 4.375 4.340 0.021 0.000 0.226 283 L C 0.940 177.807 176.870 -0.005 0.000 1.137 283 L CA -0.049 54.787 54.840 -0.005 0.000 0.863 283 L CB -0.487 41.570 42.059 -0.004 0.000 0.985 283 L HN 0.124 nan 8.230 nan 0.000 0.451 284 R N 1.167 121.661 120.500 -0.009 0.000 2.486 284 R HA 0.100 4.453 4.340 0.021 0.000 0.303 284 R C 1.320 177.617 176.300 -0.004 0.000 0.958 284 R CA 0.786 56.881 56.100 -0.008 0.000 1.077 284 R CB -0.051 30.242 30.300 -0.011 0.000 0.921 284 R HN 0.355 nan 8.270 nan 0.000 0.406 285 G N 2.048 110.846 108.800 -0.002 0.000 2.220 285 G HA2 -0.380 3.593 3.960 0.021 0.000 0.269 285 G HA3 -0.380 3.593 3.960 0.021 0.000 0.269 285 G C 0.452 175.353 174.900 0.002 0.000 0.977 285 G CA 0.672 45.772 45.100 -0.000 0.000 0.634 285 G HN 0.795 nan 8.290 nan 0.000 0.539 286 T N -1.089 113.467 114.554 0.003 0.000 2.934 286 T HA 0.361 4.724 4.350 0.021 0.000 0.321 286 T C 1.032 175.736 174.700 0.007 0.000 1.080 286 T CA 1.176 63.281 62.100 0.007 0.000 1.132 286 T CB 0.994 69.868 68.868 0.010 0.000 1.039 286 T HN 0.903 nan 8.240 nan 0.000 0.543 287 K N 0.015 120.419 120.400 0.008 0.000 2.438 287 K HA 0.707 5.040 4.320 0.021 0.000 0.206 287 K C 0.075 176.680 176.600 0.007 0.000 1.081 287 K CA -0.095 56.196 56.287 0.006 0.000 1.053 287 K CB 0.575 33.078 32.500 0.006 0.000 0.908 287 K HN 0.913 nan 8.250 nan 0.000 0.556 288 A N 0.281 123.106 122.820 0.009 0.000 2.594 288 A HA 0.453 4.786 4.320 0.021 0.000 0.296 288 A C -0.475 177.117 177.584 0.012 0.000 1.056 288 A CA -0.722 51.321 52.037 0.009 0.000 0.693 288 A CB 0.473 19.478 19.000 0.008 0.000 1.278 288 A HN 0.015 nan 8.150 nan 0.000 0.408 289 L N 1.171 122.400 121.223 0.010 0.000 2.353 289 L HA -0.047 4.306 4.340 0.021 0.000 0.220 289 L C 2.281 179.161 176.870 0.016 0.000 1.133 289 L CA 2.722 57.569 54.840 0.013 0.000 0.798 289 L CB -0.595 41.469 42.059 0.008 0.000 0.922 289 L HN 0.913 nan 8.230 nan 0.000 0.445 290 T N -4.446 110.115 114.554 0.012 0.000 3.134 290 T HA 0.116 4.479 4.350 0.021 0.000 0.260 290 T C 0.631 175.341 174.700 0.016 0.000 1.027 290 T CA -0.422 61.684 62.100 0.011 0.000 0.913 290 T CB -0.149 68.721 68.868 0.003 0.000 1.046 290 T HN 0.259 nan 8.240 nan 0.000 0.553 291 E N 1.696 121.908 120.200 0.021 0.000 2.360 291 E HA 0.307 4.670 4.350 0.021 0.000 0.269 291 E C -0.853 175.769 176.600 0.038 0.000 1.022 291 E CA -0.442 55.972 56.400 0.024 0.000 0.887 291 E CB 0.809 30.522 29.700 0.021 0.000 0.990 291 E HN 0.080 nan 8.360 nan 0.000 0.426 292 V N 6.022 125.960 119.914 0.039 0.000 2.432 292 V HA 0.236 4.369 4.120 0.021 0.000 0.275 292 V C -0.073 176.058 176.094 0.062 0.000 1.043 292 V CA -0.463 61.873 62.300 0.060 0.000 0.925 292 V CB 0.952 32.805 31.823 0.050 0.000 0.985 292 V HN 0.562 nan 8.190 nan 0.000 0.466 293 I N 8.102 128.723 120.570 0.084 0.000 2.404 293 I HA 0.504 4.687 4.170 0.021 0.000 0.293 293 I C -2.045 174.116 176.117 0.074 0.000 0.992 293 I CA -2.090 59.246 61.300 0.060 0.000 1.149 293 I CB 2.135 40.159 38.000 0.039 0.000 1.315 293 I HN 0.481 nan 8.210 nan 0.000 0.446 294 P HA 0.289 nan 4.420 nan 0.000 0.282 294 P C -0.829 176.469 177.300 -0.002 0.000 1.249 294 P CA -0.521 62.607 63.100 0.047 0.000 0.806 294 P CB 1.077 32.797 31.700 0.034 0.000 0.984 295 L N 1.806 123.016 121.223 -0.022 0.000 2.397 295 L HA 0.199 4.552 4.340 0.021 0.000 0.271 295 L C 1.114 177.948 176.870 -0.061 0.000 1.148 295 L CA 0.010 54.793 54.840 -0.095 0.000 0.825 295 L CB 0.472 42.435 42.059 -0.161 0.000 1.117 295 L HN 0.402 nan 8.230 nan 0.000 0.456 296 T N 1.008 115.518 114.554 -0.074 0.000 2.849 296 T HA 0.009 4.372 4.350 0.021 0.000 0.284 296 T C 1.114 175.783 174.700 -0.052 0.000 1.004 296 T CA -0.475 61.594 62.100 -0.053 0.000 1.021 296 T CB 1.471 70.306 68.868 -0.053 0.000 1.013 296 T HN 0.646 nan 8.240 nan 0.000 0.527 297 E N 0.291 120.468 120.200 -0.038 0.000 2.077 297 E HA -0.175 4.188 4.350 0.021 0.000 0.193 297 E C 1.646 178.222 176.600 -0.041 0.000 0.989 297 E CA 1.360 57.740 56.400 -0.033 0.000 0.800 297 E CB 0.119 29.805 29.700 -0.023 0.000 0.746 297 E HN 0.589 nan 8.360 nan 0.000 0.452 298 E N 0.013 120.187 120.200 -0.044 0.000 2.107 298 E HA -0.079 4.284 4.350 0.021 0.000 0.191 298 E C 1.778 178.338 176.600 -0.066 0.000 0.982 298 E CA 1.010 57.382 56.400 -0.048 0.000 0.809 298 E CB -0.177 29.496 29.700 -0.044 0.000 0.756 298 E HN 0.345 nan 8.360 nan 0.000 0.459 299 A N 0.819 123.590 122.820 -0.082 0.000 1.902 299 A HA -0.229 4.104 4.320 0.021 0.000 0.217 299 A C 2.024 179.526 177.584 -0.138 0.000 1.181 299 A CA 1.694 53.659 52.037 -0.120 0.000 0.623 299 A CB -0.419 18.494 19.000 -0.145 0.000 0.818 299 A HN 0.169 nan 8.150 nan 0.000 0.443 300 E N -1.000 119.132 120.200 -0.113 0.000 2.208 300 E HA -0.056 4.307 4.350 0.021 0.000 0.193 300 E C 1.762 178.320 176.600 -0.070 0.000 0.988 300 E CA 0.450 56.790 56.400 -0.100 0.000 0.828 300 E CB -0.113 29.549 29.700 -0.062 0.000 0.763 300 E HN 0.438 nan 8.360 nan 0.000 0.478 301 L N 0.972 122.160 121.223 -0.058 0.000 2.083 301 L HA -0.167 4.185 4.340 0.021 0.000 0.209 301 L C 2.127 178.968 176.870 -0.049 0.000 1.083 301 L CA 1.717 56.531 54.840 -0.044 0.000 0.752 301 L CB -0.188 41.849 42.059 -0.037 0.000 0.899 301 L HN 0.134 nan 8.230 nan 0.000 0.433 302 E N -0.818 119.343 120.200 -0.065 0.000 2.072 302 E HA -0.200 4.163 4.350 0.021 0.000 0.190 302 E C 2.327 178.883 176.600 -0.075 0.000 0.982 302 E CA 0.739 57.098 56.400 -0.067 0.000 0.803 302 E CB -0.086 29.567 29.700 -0.078 0.000 0.755 302 E HN 0.467 nan 8.360 nan 0.000 0.453 303 L N 0.389 121.551 121.223 -0.101 0.000 2.017 303 L HA -0.178 4.175 4.340 0.021 0.000 0.208 303 L C 2.474 179.311 176.870 -0.055 0.000 1.073 303 L CA 1.472 56.250 54.840 -0.103 0.000 0.745 303 L CB -0.395 41.571 42.059 -0.155 0.000 0.894 303 L HN 0.220 nan 8.230 nan 0.000 0.432 304 A N -0.577 122.217 122.820 -0.043 0.000 1.902 304 A HA -0.300 4.033 4.320 0.021 0.000 0.217 304 A C 2.151 179.721 177.584 -0.024 0.000 1.181 304 A CA 1.956 53.980 52.037 -0.022 0.000 0.623 304 A CB -0.630 18.360 19.000 -0.018 0.000 0.818 304 A HN 0.576 nan 8.150 nan 0.000 0.443 305 E N -0.257 119.926 120.200 -0.029 0.000 2.077 305 E HA -0.212 4.151 4.350 0.021 0.000 0.193 305 E C 1.811 178.395 176.600 -0.027 0.000 0.989 305 E CA 1.294 57.679 56.400 -0.024 0.000 0.800 305 E CB -0.099 29.586 29.700 -0.026 0.000 0.746 305 E HN 0.599 nan 8.360 nan 0.000 0.452 306 N N 0.501 119.177 118.700 -0.039 0.000 2.080 306 N HA -0.163 4.590 4.740 0.021 0.000 0.189 306 N C 1.875 177.347 175.510 -0.063 0.000 1.036 306 N CA 0.834 53.853 53.050 -0.052 0.000 0.846 306 N CB -0.417 38.035 38.487 -0.058 0.000 1.015 306 N HN 0.147 nan 8.380 nan 0.000 0.423 307 R N 1.257 121.730 120.500 -0.045 0.000 2.133 307 R HA -0.153 4.200 4.340 0.021 0.000 0.247 307 R C 1.662 177.938 176.300 -0.039 0.000 1.151 307 R CA 1.332 57.410 56.100 -0.036 0.000 0.971 307 R CB 0.112 30.407 30.300 -0.008 0.000 0.866 307 R HN 0.214 nan 8.270 nan 0.000 0.447 308 E N 0.509 120.692 120.200 -0.028 0.000 2.015 308 E HA -0.162 4.201 4.350 0.021 0.000 0.191 308 E C 2.106 178.699 176.600 -0.012 0.000 0.991 308 E CA 1.313 57.704 56.400 -0.015 0.000 0.802 308 E CB -0.273 29.422 29.700 -0.007 0.000 0.759 308 E HN 0.409 nan 8.360 nan 0.000 0.447 309 I N 1.328 121.890 120.570 -0.013 0.000 2.194 309 I HA -0.328 3.854 4.170 0.021 0.000 0.246 309 I C 2.504 178.616 176.117 -0.008 0.000 1.093 309 I CA 1.014 62.326 61.300 0.021 0.000 1.355 309 I CB -0.359 37.657 38.000 0.026 0.000 1.046 309 I HN 0.087 nan 8.210 nan 0.000 0.413 310 L N 0.304 121.428 121.223 -0.165 0.000 1.994 310 L HA -0.228 4.125 4.340 0.021 0.000 0.208 310 L C 2.533 179.329 176.870 -0.123 0.000 1.071 310 L CA 1.473 56.103 54.840 -0.350 0.000 0.745 310 L CB -0.780 41.088 42.059 -0.318 0.000 0.892 310 L HN 0.155 nan 8.230 nan 0.000 0.431 311 K N 0.423 120.792 120.400 -0.052 0.000 2.163 311 K HA -0.210 4.123 4.320 0.021 0.000 0.210 311 K C 0.306 176.927 176.600 0.035 0.000 1.048 311 K CA 1.409 57.693 56.287 -0.005 0.000 0.928 311 K CB -0.247 32.254 32.500 0.001 0.000 0.716 311 K HN 0.425 nan 8.250 nan 0.000 0.459 312 E N 1.139 121.380 120.200 0.069 0.000 2.044 312 E HA 0.144 4.507 4.350 0.021 0.000 0.282 312 E C -2.491 174.202 176.600 0.155 0.000 1.031 312 E CA -2.128 54.325 56.400 0.089 0.000 0.824 312 E CB 1.072 30.816 29.700 0.074 0.000 1.076 312 E HN 0.027 nan 8.360 nan 0.000 0.395 313 P HA -0.044 nan 4.420 nan 0.000 0.268 313 P C -0.966 176.229 177.300 -0.175 0.000 1.205 313 P CA -0.183 62.935 63.100 0.030 0.000 0.771 313 P CB 0.652 32.337 31.700 -0.025 0.000 0.858 314 V N 0.581 120.217 119.914 -0.464 0.000 2.789 314 V HA 0.581 4.714 4.120 0.021 0.000 0.311 314 V C -1.013 174.640 176.094 -0.735 0.000 1.073 314 V CA -0.773 61.202 62.300 -0.541 0.000 0.921 314 V CB 1.810 33.258 31.823 -0.624 0.000 1.009 314 V HN 0.439 nan 8.190 nan 0.000 0.426 315 H N 2.458 121.319 119.070 -0.348 0.000 2.466 315 H HA 0.751 5.320 4.556 0.021 0.000 0.338 315 H C 0.715 175.719 175.328 -0.541 0.000 1.091 315 H CA 0.510 56.310 56.048 -0.413 0.000 1.207 315 H CB 1.891 31.490 29.762 -0.272 0.000 1.466 315 H HN 1.180 nan 8.280 nan 0.000 0.493 316 G N 1.490 109.739 108.800 -0.918 0.000 2.527 316 G HA2 0.361 4.334 3.960 0.021 0.000 0.248 316 G HA3 0.361 4.334 3.960 0.021 0.000 0.248 316 G C -0.577 174.132 174.900 -0.317 0.000 1.231 316 G CA -0.286 44.206 45.100 -1.014 0.000 0.838 316 G HN 0.502 nan 8.290 nan 0.000 0.570 317 V N 1.499 121.477 119.914 0.108 0.000 2.769 317 V HA 0.583 4.716 4.120 0.021 0.000 0.312 317 V C -0.707 175.530 176.094 0.239 0.000 1.058 317 V CA -0.918 61.429 62.300 0.078 0.000 0.952 317 V CB 1.464 33.328 31.823 0.070 0.000 1.019 317 V HN 0.594 nan 8.190 nan 0.000 0.445 318 Y N 2.605 123.094 120.300 0.315 0.000 2.289 318 Y HA 0.309 4.872 4.550 0.022 0.000 0.332 318 Y C 0.006 176.061 175.900 0.258 0.000 1.324 318 Y CA -0.669 57.592 58.100 0.269 0.000 1.478 318 Y CB 0.299 38.873 38.460 0.190 0.000 1.378 318 Y HN 0.622 nan 8.280 nan 0.000 0.558 319 Y N 1.614 122.112 120.300 0.330 0.000 2.377 319 Y HA 0.175 4.738 4.550 0.021 0.000 0.330 319 Y C -0.307 175.658 175.900 0.109 0.000 1.108 319 Y CA -0.428 57.782 58.100 0.184 0.000 1.308 319 Y CB 0.538 39.157 38.460 0.266 0.000 1.216 319 Y HN 0.534 nan 8.280 nan 0.000 0.518 320 D N 9.115 129.243 120.400 -0.452 0.000 2.464 320 D HA 0.220 4.873 4.640 0.021 0.000 0.243 320 D C -2.053 173.752 176.300 -0.826 0.000 1.104 320 D CA -2.626 51.092 54.000 -0.470 0.000 0.883 320 D CB 1.625 42.306 40.800 -0.198 0.000 1.050 320 D HN 0.356 nan 8.370 nan 0.000 0.524 321 P HA -0.121 nan 4.420 nan 0.000 0.229 321 P C 0.864 178.002 177.300 -0.270 0.000 1.150 321 P CA 0.583 63.293 63.100 -0.650 0.000 0.765 321 P CB 0.160 31.684 31.700 -0.294 0.000 0.783 322 S N -2.221 113.342 115.700 -0.229 0.000 2.558 322 S HA 0.113 4.596 4.470 0.021 0.000 0.217 322 S C 0.862 175.393 174.600 -0.115 0.000 0.975 322 S CA -0.083 58.040 58.200 -0.128 0.000 0.912 322 S CB -0.275 62.865 63.200 -0.099 0.000 0.776 322 S HN 0.125 nan 8.310 nan 0.000 0.526 323 K N 1.092 121.399 120.400 -0.155 0.000 2.238 323 K HA 0.421 4.754 4.320 0.021 0.000 0.239 323 K C -1.105 175.430 176.600 -0.108 0.000 0.987 323 K CA -0.875 55.344 56.287 -0.114 0.000 0.857 323 K CB 0.806 33.244 32.500 -0.103 0.000 1.154 323 K HN 0.069 nan 8.250 nan 0.000 0.439 324 D N 1.258 121.604 120.400 -0.090 0.000 2.344 324 D HA 0.169 4.822 4.640 0.021 0.000 0.244 324 D C -0.389 175.811 176.300 -0.165 0.000 1.134 324 D CA 0.025 53.959 54.000 -0.109 0.000 0.930 324 D CB 0.914 41.653 40.800 -0.101 0.000 1.175 324 D HN 0.170 nan 8.370 nan 0.000 0.437 325 L N 2.844 123.927 121.223 -0.233 0.000 2.265 325 L HA 0.287 4.640 4.340 0.021 0.000 0.289 325 L C -0.377 176.216 176.870 -0.462 0.000 1.033 325 L CA -0.646 53.963 54.840 -0.384 0.000 0.814 325 L CB 0.952 42.736 42.059 -0.457 0.000 1.203 325 L HN 0.113 nan 8.230 nan 0.000 0.423 326 I N 3.306 123.507 120.570 -0.615 0.000 2.377 326 I HA 0.532 4.714 4.170 0.021 0.000 0.293 326 I C 0.271 175.845 176.117 -0.906 0.000 0.987 326 I CA -0.564 60.269 61.300 -0.780 0.000 1.185 326 I CB 1.618 39.033 38.000 -0.976 0.000 1.341 326 I HN 0.513 nan 8.210 nan 0.000 0.455 327 A N 5.671 128.053 122.820 -0.730 0.000 2.318 327 A HA 0.689 5.022 4.320 0.021 0.000 0.317 327 A C -0.422 176.995 177.584 -0.278 0.000 1.159 327 A CA -0.538 51.152 52.037 -0.578 0.000 0.799 327 A CB 1.302 19.715 19.000 -0.979 0.000 1.194 327 A HN 0.764 nan 8.150 nan 0.000 0.479 328 E N 2.026 122.178 120.200 -0.080 0.000 2.234 328 E HA 0.612 4.975 4.350 0.021 0.000 0.266 328 E C -1.438 175.257 176.600 0.158 0.000 0.877 328 E CA -0.414 56.022 56.400 0.059 0.000 0.758 328 E CB 1.589 31.346 29.700 0.095 0.000 1.170 328 E HN 0.661 nan 8.360 nan 0.000 0.415 329 I N 3.143 123.812 120.570 0.165 0.000 2.465 329 I HA 0.308 4.491 4.170 0.021 0.000 0.291 329 I C -0.761 175.497 176.117 0.236 0.000 1.014 329 I CA -0.851 60.584 61.300 0.226 0.000 1.093 329 I CB 1.837 39.938 38.000 0.169 0.000 1.267 329 I HN 0.386 nan 8.210 nan 0.000 0.431 330 Q N 4.239 124.199 119.800 0.267 0.000 2.413 330 Q HA 0.432 4.785 4.340 0.021 0.000 0.276 330 Q C -0.820 175.272 176.000 0.153 0.000 1.099 330 Q CA -0.925 54.991 55.803 0.189 0.000 0.814 330 Q CB 2.464 31.252 28.738 0.084 0.000 1.379 330 Q HN 0.353 nan 8.270 nan 0.000 0.436 331 K N 1.472 121.819 120.400 -0.088 0.000 2.285 331 K HA 0.083 4.416 4.320 0.021 0.000 0.286 331 K C 0.181 176.581 176.600 -0.333 0.000 1.072 331 K CA 0.153 56.088 56.287 -0.587 0.000 0.913 331 K CB 0.669 32.777 32.500 -0.653 0.000 1.067 331 K HN 0.734 nan 8.250 nan 0.000 0.479 332 Q N 2.527 122.128 119.800 -0.332 0.000 2.339 332 Q HA 0.114 4.466 4.340 0.021 0.000 0.205 332 Q C 0.195 176.084 176.000 -0.184 0.000 0.925 332 Q CA 0.596 56.292 55.803 -0.179 0.000 0.898 332 Q CB 0.524 29.199 28.738 -0.104 0.000 1.013 332 Q HN 0.872 nan 8.270 nan 0.000 0.504 333 G N -0.281 108.360 108.800 -0.265 0.000 2.489 333 G HA2 0.063 4.036 3.960 0.021 0.000 0.305 333 G HA3 0.063 4.036 3.960 0.021 0.000 0.305 333 G C -1.873 172.887 174.900 -0.233 0.000 1.311 333 G CA -0.845 44.141 45.100 -0.191 0.000 0.813 333 G HN 0.115 nan 8.290 nan 0.000 0.480 334 Q N 0.046 119.757 119.800 -0.148 0.000 2.244 334 Q HA 0.397 4.750 4.340 0.021 0.000 0.278 334 Q C 1.330 177.271 176.000 -0.099 0.000 1.093 334 Q CA 1.414 57.143 55.803 -0.122 0.000 0.916 334 Q CB 0.031 28.718 28.738 -0.086 0.000 1.159 334 Q HN 2.043 nan 8.270 nan 0.000 0.384 335 G N 3.399 112.155 108.800 -0.074 0.000 2.184 335 G HA2 -0.307 3.666 3.960 0.021 0.000 0.264 335 G HA3 -0.307 3.666 3.960 0.021 0.000 0.264 335 G C -0.075 174.844 174.900 0.032 0.000 0.975 335 G CA 0.488 45.624 45.100 0.060 0.000 0.642 335 G HN 0.579 nan 8.290 nan 0.000 0.536 336 Q N -0.943 118.715 119.800 -0.237 0.000 2.322 336 Q HA 0.661 5.013 4.340 0.021 0.000 0.265 336 Q C -0.850 174.880 176.000 -0.450 0.000 0.985 336 Q CA -0.540 55.156 55.803 -0.178 0.000 0.849 336 Q CB 0.981 29.641 28.738 -0.129 0.000 1.274 336 Q HN 0.391 nan 8.270 nan 0.000 0.449 337 W N 1.123 122.510 121.300 0.146 0.000 2.844 337 W HA 0.645 5.321 4.660 0.027 0.000 0.340 337 W C -0.543 176.073 176.519 0.162 0.000 1.093 337 W CA -0.644 56.797 57.345 0.159 0.000 1.212 337 W CB 1.922 31.506 29.460 0.206 0.000 1.422 337 W HN 0.537 nan 8.180 nan 0.000 0.515 338 T N -0.281 114.481 114.554 0.347 0.000 2.900 338 T HA 0.814 5.177 4.350 0.021 0.000 0.295 338 T C -1.278 173.590 174.700 0.280 0.000 1.044 338 T CA -0.791 61.427 62.100 0.196 0.000 0.995 338 T CB 1.923 70.836 68.868 0.074 0.000 1.072 338 T HN 0.533 nan 8.240 nan 0.000 0.473 339 Y N -0.762 119.620 120.300 0.137 0.000 2.638 339 Y HA 0.770 5.331 4.550 0.019 0.000 0.335 339 Y C -1.571 174.378 175.900 0.081 0.000 1.155 339 Y CA -1.324 56.840 58.100 0.106 0.000 1.046 339 Y CB 1.508 40.033 38.460 0.108 0.000 1.303 339 Y HN 0.828 nan 8.280 nan 0.000 0.460 340 Q N 2.119 122.100 119.800 0.302 0.000 2.340 340 Q HA 0.588 4.941 4.340 0.021 0.000 0.276 340 Q C -1.974 174.145 176.000 0.198 0.000 1.048 340 Q CA -0.759 55.166 55.803 0.203 0.000 0.832 340 Q CB 3.106 31.908 28.738 0.106 0.000 1.373 340 Q HN 0.837 nan 8.270 nan 0.000 0.409 341 I N 2.853 123.517 120.570 0.157 0.000 2.404 341 I HA 0.560 4.743 4.170 0.021 0.000 0.293 341 I C -0.840 175.247 176.117 -0.049 0.000 0.992 341 I CA -0.609 60.632 61.300 -0.099 0.000 1.149 341 I CB 1.188 39.108 38.000 -0.134 0.000 1.315 341 I HN 0.643 nan 8.210 nan 0.000 0.446 342 Y N 2.656 122.862 120.300 -0.155 0.000 2.689 342 Y HA 0.598 5.159 4.550 0.019 0.000 0.333 342 Y C -0.104 175.703 175.900 -0.156 0.000 1.190 342 Y CA -0.949 57.076 58.100 -0.124 0.000 1.063 342 Y CB 1.014 39.422 38.460 -0.088 0.000 1.294 342 Y HN 0.499 nan 8.280 nan 0.000 0.466 343 Q N -0.153 119.761 119.800 0.189 0.000 2.477 343 Q HA 0.280 4.632 4.340 0.021 0.000 0.252 343 Q C -0.749 175.361 176.000 0.184 0.000 0.869 343 Q CA 0.210 56.059 55.803 0.078 0.000 0.969 343 Q CB 1.285 30.015 28.738 -0.012 0.000 1.144 343 Q HN 0.745 nan 8.270 nan 0.000 0.577 344 E N 1.572 121.881 120.200 0.182 0.000 2.176 344 E HA 0.293 4.656 4.350 0.021 0.000 0.267 344 E C -2.656 173.933 176.600 -0.019 0.000 0.893 344 E CA -2.443 54.010 56.400 0.088 0.000 0.761 344 E CB 1.868 31.591 29.700 0.037 0.000 1.133 344 E HN -0.128 nan 8.360 nan 0.000 0.409 345 P HA -0.179 nan 4.420 nan 0.000 0.261 345 P C -0.525 176.759 177.300 -0.026 0.000 1.140 345 P CA 0.909 63.831 63.100 -0.296 0.000 0.757 345 P CB 0.013 31.762 31.700 0.080 0.000 0.735 346 F N 0.439 119.994 119.950 -0.658 0.000 2.896 346 F HA -0.288 4.249 4.527 0.017 0.000 0.368 346 F C 1.085 176.766 175.800 -0.197 0.000 0.642 346 F CA 1.237 59.034 58.000 -0.339 0.000 0.998 346 F CB -1.852 37.015 39.000 -0.222 0.000 1.517 346 F HN 0.359 nan 8.300 nan 0.000 0.302 347 K N 1.912 122.307 120.400 -0.009 0.000 2.307 347 K HA 0.127 4.460 4.320 0.021 0.000 0.240 347 K C 0.156 176.802 176.600 0.076 0.000 1.214 347 K CA -0.272 56.032 56.287 0.029 0.000 1.149 347 K CB -0.113 32.404 32.500 0.028 0.000 1.668 347 K HN 0.073 nan 8.250 nan 0.000 0.314 348 N N 2.019 120.759 118.700 0.067 0.000 2.407 348 N HA -0.058 4.695 4.740 0.021 0.000 0.250 348 N C 0.884 176.499 175.510 0.175 0.000 1.236 348 N CA 0.273 53.395 53.050 0.120 0.000 0.879 348 N CB 0.855 39.377 38.487 0.058 0.000 1.088 348 N HN 0.344 nan 8.380 nan 0.000 0.450 349 L N 1.246 122.615 121.223 0.243 0.000 2.316 349 L HA 0.225 4.577 4.340 0.021 0.000 0.207 349 L C 0.820 178.012 176.870 0.538 0.000 1.070 349 L CA 0.748 55.819 54.840 0.386 0.000 0.820 349 L CB 0.144 42.368 42.059 0.274 0.000 0.992 349 L HN 0.551 nan 8.230 nan 0.000 0.466 350 K N -0.935 119.694 120.400 0.382 0.000 2.598 350 K HA 0.335 4.668 4.320 0.021 0.000 0.271 350 K C -1.237 175.500 176.600 0.228 0.000 0.947 350 K CA -0.329 56.194 56.287 0.394 0.000 0.854 350 K CB 1.464 34.198 32.500 0.390 0.000 1.401 350 K HN -0.035 nan 8.250 nan 0.000 0.415 351 T N -0.802 113.812 114.554 0.100 0.000 0.000 351 T HA 0.955 5.317 4.350 0.021 0.000 0.000 351 T C 0.187 174.628 174.700 -0.432 0.000 0.000 351 T CA -0.439 61.579 62.100 -0.137 0.000 0.000 351 T CB 1.894 70.683 68.868 -0.131 0.000 0.000 351 T HN 0.815 nan 8.240 nan 0.000 0.000 352 G N -0.272 107.963 108.800 -0.942 0.000 2.368 352 G HA2 0.541 4.514 3.960 0.021 0.000 0.293 352 G HA3 0.541 4.514 3.960 0.021 0.000 0.293 352 G C -2.114 172.400 174.900 -0.644 0.000 1.467 352 G CA -1.045 43.499 45.100 -0.926 0.000 0.804 352 G HN 0.770 nan 8.290 nan 0.000 0.535 353 K N -0.906 119.449 120.400 -0.076 0.000 2.400 353 K HA 0.671 5.004 4.320 0.021 0.000 0.246 353 K C -1.932 174.902 176.600 0.389 0.000 0.995 353 K CA -0.990 55.395 56.287 0.164 0.000 0.840 353 K CB 2.957 35.517 32.500 0.099 0.000 1.293 353 K HN 0.568 nan 8.250 nan 0.000 0.445 354 Y N -0.425 120.047 120.300 0.287 0.000 2.362 354 Y HA 0.454 5.016 4.550 0.020 0.000 0.326 354 Y C -0.956 175.118 175.900 0.290 0.000 1.083 354 Y CA -0.359 57.900 58.100 0.264 0.000 1.073 354 Y CB 1.742 40.345 38.460 0.238 0.000 1.211 354 Y HN 0.666 nan 8.280 nan 0.000 0.433 355 A N 5.138 127.867 122.820 -0.152 0.000 2.456 355 A HA 0.279 4.611 4.320 0.021 0.000 0.237 355 A C 0.578 178.018 177.584 -0.241 0.000 1.217 355 A CA -0.344 51.657 52.037 -0.060 0.000 0.962 355 A CB 0.216 19.198 19.000 -0.029 0.000 1.079 355 A HN 0.529 nan 8.150 nan 0.000 0.536 356 R N 0.978 121.049 120.500 -0.714 0.000 2.501 356 R HA 0.002 4.355 4.340 0.021 0.000 0.319 356 R C -0.666 175.522 176.300 -0.187 0.000 0.913 356 R CA 0.635 56.409 56.100 -0.543 0.000 1.104 356 R CB -0.272 29.549 30.300 -0.798 0.000 0.901 356 R HN 0.541 nan 8.270 nan 0.000 0.407 357 M N 6.061 125.625 119.600 -0.060 0.000 2.072 357 M HA 0.272 4.765 4.480 0.021 0.000 0.331 357 M C -0.485 175.828 176.300 0.022 0.000 1.004 357 M CA -0.423 54.891 55.300 0.024 0.000 0.952 357 M CB 0.828 33.441 32.600 0.020 0.000 1.511 357 M HN 0.298 nan 8.290 nan 0.000 0.422 358 R N 3.919 124.453 120.500 0.056 0.000 2.204 358 R HA 0.633 4.985 4.340 0.021 0.000 0.341 358 R C -0.101 176.237 176.300 0.063 0.000 1.035 358 R CA -0.266 55.870 56.100 0.060 0.000 0.887 358 R CB 0.831 31.183 30.300 0.086 0.000 1.114 358 R HN 0.985 nan 8.270 nan 0.000 0.473 359 G N 1.178 110.000 108.800 0.036 0.000 2.712 359 G HA2 -0.112 3.861 3.960 0.021 0.000 0.686 359 G HA3 -0.112 3.861 3.960 0.021 0.000 0.686 359 G C 0.405 175.259 174.900 -0.076 0.000 1.181 359 G CA -0.452 44.658 45.100 0.017 0.000 0.762 359 G HN 0.566 nan 8.290 nan 0.000 0.641 360 A N 1.580 124.259 122.820 -0.236 0.000 2.125 360 A HA 0.270 4.603 4.320 0.021 0.000 0.219 360 A C 1.033 178.325 177.584 -0.487 0.000 1.156 360 A CA 2.047 53.829 52.037 -0.425 0.000 0.671 360 A CB -0.337 18.298 19.000 -0.609 0.000 0.794 360 A HN 1.079 nan 8.150 nan 0.000 0.459 361 H N -1.427 117.684 119.070 0.068 0.000 2.821 361 H HA 0.650 5.219 4.556 0.021 0.000 0.373 361 H C -0.397 174.965 175.328 0.058 0.000 1.165 361 H CA 0.196 56.276 56.048 0.054 0.000 1.154 361 H CB 1.546 31.343 29.762 0.058 0.000 1.765 361 H HN 0.260 nan 8.280 nan 0.000 0.549 362 T N -0.436 114.208 114.554 0.149 0.000 2.654 362 T HA 0.319 4.682 4.350 0.021 0.000 0.303 362 T C -0.926 173.755 174.700 -0.032 0.000 1.656 362 T CA -1.237 60.890 62.100 0.045 0.000 0.971 362 T CB 1.419 70.302 68.868 0.024 0.000 1.811 362 T HN 0.735 nan 8.240 nan 0.000 0.483 363 N N -1.223 117.375 118.700 -0.170 0.000 2.455 363 N HA 0.513 5.266 4.740 0.021 0.000 0.278 363 N C -0.273 175.127 175.510 -0.183 0.000 1.291 363 N CA -0.901 52.025 53.050 -0.207 0.000 0.780 363 N CB 0.659 38.920 38.487 -0.377 0.000 1.520 363 N HN 0.438 nan 8.380 nan 0.000 0.486 364 D N -0.184 120.185 120.400 -0.051 0.000 2.182 364 D HA -0.103 4.549 4.640 0.021 0.000 0.201 364 D C 1.625 177.866 176.300 -0.100 0.000 0.986 364 D CA 0.980 55.050 54.000 0.117 0.000 0.847 364 D CB -0.131 40.820 40.800 0.251 0.000 0.942 364 D HN 0.376 nan 8.370 nan 0.000 0.467 365 V N 1.026 120.730 119.914 -0.349 0.000 2.295 365 V HA -0.265 3.868 4.120 0.021 0.000 0.246 365 V C 2.455 178.175 176.094 -0.623 0.000 1.049 365 V CA 1.884 63.862 62.300 -0.537 0.000 1.024 365 V CB -0.526 30.746 31.823 -0.919 0.000 0.648 365 V HN 0.197 nan 8.190 nan 0.000 0.447 366 K N -0.046 119.877 120.400 -0.794 0.000 2.026 366 K HA -0.269 4.064 4.320 0.021 0.000 0.208 366 K C 2.314 178.731 176.600 -0.305 0.000 1.048 366 K CA 2.017 58.001 56.287 -0.505 0.000 0.929 366 K CB -0.231 32.005 32.500 -0.440 0.000 0.713 366 K HN 0.472 nan 8.250 nan 0.000 0.439 367 Q N 0.389 120.036 119.800 -0.255 0.000 2.061 367 Q HA -0.178 4.175 4.340 0.021 0.000 0.204 367 Q C 2.228 177.830 176.000 -0.663 0.000 0.984 367 Q CA 1.715 57.379 55.803 -0.230 0.000 0.846 367 Q CB -0.136 28.639 28.738 0.062 0.000 0.902 367 Q HN 0.401 nan 8.270 nan 0.000 0.421 368 L N 0.028 120.760 121.223 -0.819 0.000 2.079 368 L HA -0.180 4.173 4.340 0.021 0.000 0.210 368 L C 2.062 178.480 176.870 -0.755 0.000 1.081 368 L CA 1.926 56.100 54.840 -1.111 0.000 0.752 368 L CB -0.561 41.043 42.059 -0.758 0.000 0.896 368 L HN 0.150 nan 8.230 nan 0.000 0.433 369 T N -0.570 113.711 114.554 -0.455 0.000 2.746 369 T HA -0.180 4.183 4.350 0.021 0.000 0.267 369 T C 1.689 176.148 174.700 -0.401 0.000 1.039 369 T CA 1.791 63.712 62.100 -0.298 0.000 1.142 369 T CB -0.231 68.628 68.868 -0.014 0.000 0.866 369 T HN 0.474 nan 8.240 nan 0.000 0.444 370 E N 0.937 120.892 120.200 -0.410 0.000 2.106 370 E HA -0.009 4.353 4.350 0.021 0.000 0.192 370 E C 2.493 178.659 176.600 -0.723 0.000 0.984 370 E CA 0.860 57.030 56.400 -0.384 0.000 0.806 370 E CB -0.202 29.402 29.700 -0.159 0.000 0.750 370 E HN 0.470 nan 8.360 nan 0.000 0.458 371 A N 0.780 122.915 122.820 -1.140 0.000 1.877 371 A HA -0.166 4.167 4.320 0.021 0.000 0.216 371 A C 2.487 179.632 177.584 -0.731 0.000 1.186 371 A CA 1.259 52.541 52.037 -1.258 0.000 0.620 371 A CB -0.771 17.513 19.000 -1.193 0.000 0.822 371 A HN 0.131 nan 8.150 nan 0.000 0.443 372 V N -0.083 119.396 119.914 -0.726 0.000 2.324 372 V HA -0.321 3.812 4.120 0.021 0.000 0.250 372 V C 2.778 178.553 176.094 -0.532 0.000 1.060 372 V CA 2.503 64.321 62.300 -0.802 0.000 1.042 372 V CB -0.786 30.395 31.823 -1.069 0.000 0.650 372 V HN 0.698 nan 8.190 nan 0.000 0.450 373 Q N 0.546 120.097 119.800 -0.416 0.000 2.050 373 Q HA -0.195 4.158 4.340 0.021 0.000 0.202 373 Q C 2.313 178.219 176.000 -0.157 0.000 0.980 373 Q CA 1.860 57.521 55.803 -0.238 0.000 0.840 373 Q CB -0.509 28.131 28.738 -0.163 0.000 0.898 373 Q HN 0.495 nan 8.270 nan 0.000 0.424 374 K N 0.382 120.680 120.400 -0.171 0.000 2.063 374 K HA -0.161 4.171 4.320 0.021 0.000 0.208 374 K C 2.008 178.553 176.600 -0.090 0.000 1.048 374 K CA 1.655 57.902 56.287 -0.068 0.000 0.928 374 K CB -0.510 32.008 32.500 0.029 0.000 0.713 374 K HN 0.403 nan 8.250 nan 0.000 0.442 375 I N 0.932 121.394 120.570 -0.179 0.000 2.179 375 I HA -0.269 3.914 4.170 0.021 0.000 0.242 375 I C 2.249 178.365 176.117 -0.003 0.000 1.088 375 I CA 1.604 62.802 61.300 -0.171 0.000 1.357 375 I CB -0.544 37.352 38.000 -0.173 0.000 1.051 375 I HN 0.211 nan 8.210 nan 0.000 0.409 376 T N 0.146 114.737 114.554 0.062 0.000 2.622 376 T HA -0.202 4.161 4.350 0.021 0.000 0.266 376 T C 1.900 176.618 174.700 0.030 0.000 1.047 376 T CA 2.236 64.391 62.100 0.092 0.000 1.159 376 T CB -0.573 68.319 68.868 0.040 0.000 0.863 376 T HN 0.364 nan 8.240 nan 0.000 0.422 377 T N 1.609 116.162 114.554 -0.002 0.000 2.624 377 T HA -0.202 4.161 4.350 0.021 0.000 0.268 377 T C 1.902 176.590 174.700 -0.021 0.000 1.041 377 T CA 1.824 63.921 62.100 -0.005 0.000 1.159 377 T CB -0.459 68.407 68.868 -0.004 0.000 0.863 377 T HN 0.565 nan 8.240 nan 0.000 0.434 378 E N 0.499 120.682 120.200 -0.029 0.000 2.097 378 E HA -0.176 4.187 4.350 0.021 0.000 0.196 378 E C 2.365 178.890 176.600 -0.125 0.000 1.000 378 E CA 1.499 57.858 56.400 -0.068 0.000 0.804 378 E CB -0.124 29.550 29.700 -0.042 0.000 0.740 378 E HN 0.378 nan 8.360 nan 0.000 0.454 379 S N 0.259 115.952 115.700 -0.012 0.000 2.368 379 S HA -0.134 4.349 4.470 0.021 0.000 0.225 379 S C 1.929 176.545 174.600 0.028 0.000 1.030 379 S CA 1.164 59.436 58.200 0.120 0.000 0.999 379 S CB -0.221 63.119 63.200 0.233 0.000 0.844 379 S HN 0.305 nan 8.310 nan 0.000 0.459 380 I N 1.001 121.573 120.570 0.003 0.000 2.361 380 I HA -0.126 4.057 4.170 0.021 0.000 0.251 380 I C 2.078 178.152 176.117 -0.072 0.000 1.133 380 I CA 0.759 62.054 61.300 -0.008 0.000 1.413 380 I CB -0.357 37.646 38.000 0.005 0.000 1.073 380 I HN 0.147 nan 8.210 nan 0.000 0.424 381 V N 0.907 120.750 119.914 -0.119 0.000 2.379 381 V HA -0.211 3.921 4.120 0.021 0.000 0.245 381 V C 2.174 178.095 176.094 -0.288 0.000 1.044 381 V CA 1.741 63.946 62.300 -0.158 0.000 1.036 381 V CB -0.178 31.564 31.823 -0.134 0.000 0.664 381 V HN 0.329 nan 8.190 nan 0.000 0.453 382 I N -1.865 118.396 120.570 -0.514 0.000 2.585 382 I HA -0.094 4.089 4.170 0.021 0.000 0.254 382 I C 1.845 177.352 176.117 -1.015 0.000 1.129 382 I CA 1.152 61.896 61.300 -0.927 0.000 1.455 382 I CB -0.089 36.903 38.000 -1.681 0.000 1.111 382 I HN 0.403 nan 8.210 nan 0.000 0.433 383 W N 0.209 121.326 121.300 -0.304 0.000 2.714 383 W HA 0.380 5.052 4.660 0.021 0.000 0.353 383 W C 1.421 177.809 176.519 -0.217 0.000 0.999 383 W CA 0.515 57.610 57.345 -0.417 0.000 1.629 383 W CB -0.096 29.015 29.460 -0.582 0.000 1.106 383 W HN 0.280 nan 8.180 nan 0.000 0.545 384 G N 2.449 111.252 108.800 0.005 0.000 2.155 384 G HA2 -0.314 3.659 3.960 0.021 0.000 0.257 384 G HA3 -0.314 3.659 3.960 0.021 0.000 0.257 384 G C 0.225 175.161 174.900 0.059 0.000 0.983 384 G CA 1.132 46.248 45.100 0.026 0.000 0.676 384 G HN 0.359 nan 8.290 nan 0.000 0.528 385 K N -1.468 118.983 120.400 0.086 0.000 2.578 385 K HA 0.696 5.029 4.320 0.021 0.000 0.287 385 K C -0.358 176.277 176.600 0.058 0.000 1.010 385 K CA -0.342 55.986 56.287 0.067 0.000 0.889 385 K CB 0.826 33.364 32.500 0.064 0.000 1.514 385 K HN 0.546 nan 8.250 nan 0.000 0.424 386 T N -0.683 113.884 114.554 0.022 0.000 2.928 386 T HA 0.567 4.930 4.350 0.021 0.000 0.284 386 T C -2.176 172.451 174.700 -0.122 0.000 1.008 386 T CA -1.482 60.611 62.100 -0.011 0.000 1.057 386 T CB 1.193 70.084 68.868 0.037 0.000 1.018 386 T HN 0.517 nan 8.240 nan 0.000 0.493 387 P HA 0.402 nan 4.420 nan 0.000 0.281 387 P C -1.025 175.966 177.300 -0.515 0.000 1.264 387 P CA -0.904 61.906 63.100 -0.484 0.000 0.824 387 P CB 1.028 32.300 31.700 -0.713 0.000 1.092 388 K N 1.007 121.161 120.400 -0.410 0.000 2.234 388 K HA 0.376 4.709 4.320 0.021 0.000 0.282 388 K C -0.342 176.042 176.600 -0.361 0.000 1.039 388 K CA -0.191 55.948 56.287 -0.245 0.000 0.928 388 K CB 0.241 32.641 32.500 -0.166 0.000 1.039 388 K HN 0.322 nan 8.250 nan 0.000 0.470 389 F N 1.917 121.801 119.950 -0.110 0.000 2.399 389 F HA 0.294 4.832 4.527 0.019 0.000 0.334 389 F C 0.653 176.446 175.800 -0.012 0.000 1.097 389 F CA -0.523 57.417 58.000 -0.101 0.000 1.076 389 F CB 1.188 40.104 39.000 -0.141 0.000 1.162 389 F HN 0.123 nan 8.300 nan 0.000 0.495 390 K N 4.883 125.375 120.400 0.153 0.000 2.425 390 K HA 0.549 4.881 4.320 0.021 0.000 0.259 390 K C -1.293 175.396 176.600 0.149 0.000 0.978 390 K CA -0.400 55.966 56.287 0.131 0.000 0.883 390 K CB 1.479 34.006 32.500 0.045 0.000 1.110 390 K HN 0.519 nan 8.250 nan 0.000 0.436 391 L N 4.122 125.477 121.223 0.220 0.000 2.346 391 L HA 0.461 4.813 4.340 0.021 0.000 0.274 391 L C -1.956 175.038 176.870 0.207 0.000 1.007 391 L CA -2.157 52.758 54.840 0.125 0.000 0.818 391 L CB 2.059 44.027 42.059 -0.151 0.000 1.284 391 L HN 0.379 nan 8.230 nan 0.000 0.424 392 P HA 0.199 nan 4.420 nan 0.000 0.226 392 P C -0.571 176.975 177.300 0.409 0.000 1.758 392 P CA 0.365 63.611 63.100 0.242 0.000 0.896 392 P CB 0.328 32.131 31.700 0.172 0.000 1.784 393 I N 0.012 120.896 120.570 0.523 0.000 2.722 393 I HA 0.259 4.442 4.170 0.021 0.000 0.295 393 I C -0.931 175.420 176.117 0.390 0.000 1.161 393 I CA -1.075 60.427 61.300 0.335 0.000 1.032 393 I CB 2.825 40.880 38.000 0.093 0.000 1.244 393 I HN -0.116 nan 8.210 nan 0.000 0.421 394 Q N 6.665 126.470 119.800 0.008 0.000 2.227 394 Q HA 0.364 4.717 4.340 0.021 0.000 0.245 394 Q C -0.042 176.142 176.000 0.306 0.000 0.926 394 Q CA -0.969 54.763 55.803 -0.119 0.000 0.895 394 Q CB 1.728 30.147 28.738 -0.533 0.000 1.230 394 Q HN 0.582 nan 8.270 nan 0.000 0.450 395 K N 1.386 121.980 120.400 0.324 0.000 2.127 395 K HA -0.272 4.061 4.320 0.021 0.000 0.208 395 K C 1.634 178.466 176.600 0.387 0.000 1.047 395 K CA 1.912 58.456 56.287 0.427 0.000 0.927 395 K CB -0.056 32.516 32.500 0.120 0.000 0.716 395 K HN 0.773 nan 8.250 nan 0.000 0.450 396 E N 0.843 121.159 120.200 0.193 0.000 2.031 396 E HA -0.160 4.203 4.350 0.021 0.000 0.193 396 E C 1.788 178.490 176.600 0.170 0.000 0.994 396 E CA 1.698 58.183 56.400 0.142 0.000 0.800 396 E CB 0.028 29.756 29.700 0.048 0.000 0.752 396 E HN 0.226 nan 8.360 nan 0.000 0.447 397 T N 1.425 116.071 114.554 0.154 0.000 2.652 397 T HA -0.207 4.156 4.350 0.021 0.000 0.267 397 T C 1.289 176.125 174.700 0.226 0.000 1.039 397 T CA 1.459 63.644 62.100 0.141 0.000 1.153 397 T CB -0.633 68.294 68.868 0.099 0.000 0.863 397 T HN 0.452 nan 8.240 nan 0.000 0.428 398 W N 2.168 123.571 121.300 0.172 0.000 2.332 398 W HA -0.196 4.474 4.660 0.017 0.000 0.321 398 W C 2.157 178.921 176.519 0.409 0.000 1.219 398 W CA 1.803 59.288 57.345 0.234 0.000 1.277 398 W CB -0.629 28.978 29.460 0.244 0.000 1.161 398 W HN 0.378 nan 8.180 nan 0.000 0.476 399 E N -0.301 120.250 120.200 0.585 0.000 2.065 399 E HA -0.260 4.103 4.350 0.021 0.000 0.201 399 E C 2.166 178.784 176.600 0.030 0.000 1.016 399 E CA 2.963 59.642 56.400 0.466 0.000 0.818 399 E CB -0.447 29.472 29.700 0.365 0.000 0.749 399 E HN 0.083 nan 8.360 nan 0.000 0.453 400 T N 0.726 115.309 114.554 0.048 0.000 2.624 400 T HA -0.230 4.132 4.350 0.021 0.000 0.268 400 T C 1.199 175.880 174.700 -0.033 0.000 1.041 400 T CA 1.603 63.691 62.100 -0.021 0.000 1.159 400 T CB -0.522 68.364 68.868 0.029 0.000 0.863 400 T HN 0.483 nan 8.240 nan 0.000 0.434 401 W N 0.645 121.842 121.300 -0.171 0.000 2.379 401 W HA -0.156 4.520 4.660 0.027 0.000 0.307 401 W C 2.180 178.583 176.519 -0.193 0.000 1.200 401 W CA 1.404 58.617 57.345 -0.220 0.000 1.297 401 W CB -0.873 28.402 29.460 -0.308 0.000 1.140 401 W HN 0.459 nan 8.180 nan 0.000 0.507 402 W N 2.622 123.694 121.300 -0.380 0.000 2.311 402 W HA -0.237 4.434 4.660 0.019 0.000 0.326 402 W C 2.325 178.668 176.519 -0.294 0.000 1.239 402 W CA 3.541 60.632 57.345 -0.423 0.000 1.258 402 W CB -1.218 27.997 29.460 -0.408 0.000 1.165 402 W HN -0.237 nan 8.180 nan 0.000 0.466 403 T N 1.249 115.374 114.554 -0.716 0.000 2.792 403 T HA -0.309 4.054 4.350 0.021 0.000 0.268 403 T C 1.245 175.721 174.700 -0.372 0.000 1.059 403 T CA 2.250 63.892 62.100 -0.764 0.000 1.136 403 T CB -0.425 68.024 68.868 -0.698 0.000 0.846 403 T HN 0.670 nan 8.240 nan 0.000 0.489 404 E N -1.057 118.946 120.200 -0.329 0.000 2.548 404 E HA 0.110 4.473 4.350 0.021 0.000 0.206 404 E C -0.239 176.190 176.600 -0.285 0.000 1.005 404 E CA -0.598 55.648 56.400 -0.256 0.000 0.951 404 E CB 0.116 29.691 29.700 -0.209 0.000 1.035 404 E HN 0.398 nan 8.360 nan 0.000 0.470 405 Y N 2.241 122.180 120.300 -0.601 0.000 2.330 405 Y HA 0.139 4.704 4.550 0.025 0.000 0.336 405 Y C 0.985 176.664 175.900 -0.368 0.000 1.036 405 Y CA -2.259 55.408 58.100 -0.722 0.000 1.125 405 Y CB 0.665 38.407 38.460 -1.197 0.000 1.194 405 Y HN 0.211 nan 8.280 nan 0.000 0.469 406 W N 3.493 124.468 121.300 -0.542 0.000 2.364 406 W HA -0.095 4.579 4.660 0.023 0.000 0.281 406 W C -0.319 175.927 176.519 -0.455 0.000 1.219 406 W CA 0.352 57.432 57.345 -0.441 0.000 1.220 406 W CB -0.317 28.924 29.460 -0.365 0.000 1.127 406 W HN 0.550 nan 8.180 nan 0.000 0.556 407 Q N 1.364 120.354 119.800 -1.351 0.000 2.235 407 Q HA 0.496 4.849 4.340 0.021 0.000 0.250 407 Q C -0.120 175.667 176.000 -0.356 0.000 0.909 407 Q CA -0.371 54.876 55.803 -0.926 0.000 0.910 407 Q CB 1.579 29.387 28.738 -1.550 0.000 1.223 407 Q HN 0.074 nan 8.270 nan 0.000 0.432 408 A N 2.499 125.240 122.820 -0.131 0.000 2.440 408 A HA 0.471 4.804 4.320 0.021 0.000 0.251 408 A C -0.137 177.451 177.584 0.007 0.000 1.089 408 A CA 0.195 52.223 52.037 -0.015 0.000 0.779 408 A CB 0.929 19.937 19.000 0.014 0.000 1.022 408 A HN 0.685 nan 8.150 nan 0.000 0.492 409 T N 1.796 116.385 114.554 0.059 0.000 2.821 409 T HA 0.618 4.980 4.350 0.021 0.000 0.306 409 T C -1.895 172.928 174.700 0.205 0.000 1.313 409 T CA -0.457 61.710 62.100 0.112 0.000 1.012 409 T CB 1.117 70.058 68.868 0.122 0.000 1.298 409 T HN 1.089 nan 8.240 nan 0.000 0.502 410 W N 4.381 125.661 121.300 -0.033 0.000 3.573 410 W HA 0.606 5.280 4.660 0.024 0.000 0.306 410 W C -2.644 173.815 176.519 -0.100 0.000 1.227 410 W CA -1.011 56.286 57.345 -0.080 0.000 1.212 410 W CB 1.159 30.565 29.460 -0.090 0.000 1.331 410 W HN 0.651 nan 8.180 nan 0.000 0.524 411 I N 7.858 127.919 120.570 -0.848 0.000 2.447 411 I HA 0.239 4.422 4.170 0.021 0.000 0.287 411 I C -1.488 173.708 176.117 -1.535 0.000 1.023 411 I CA -2.067 58.557 61.300 -1.127 0.000 1.083 411 I CB 2.489 39.739 38.000 -1.250 0.000 1.245 411 I HN 0.159 nan 8.210 nan 0.000 0.434 412 P HA -0.047 nan 4.420 nan 0.000 0.295 412 P C -0.373 176.729 177.300 -0.331 0.000 1.300 412 P CA -0.117 62.571 63.100 -0.687 0.000 0.801 412 P CB 0.337 31.893 31.700 -0.239 0.000 1.420 413 E N 0.344 120.487 120.200 -0.095 0.000 2.383 413 E HA 0.015 4.378 4.350 0.021 0.000 0.257 413 E C -0.480 176.178 176.600 0.097 0.000 1.079 413 E CA 0.583 56.964 56.400 -0.032 0.000 0.934 413 E CB -0.059 29.629 29.700 -0.020 0.000 0.978 413 E HN 0.379 nan 8.360 nan 0.000 0.462 414 W N 3.281 124.478 121.300 -0.171 0.000 3.032 414 W HA 0.506 5.175 4.660 0.015 0.000 0.335 414 W C -1.108 175.363 176.519 -0.081 0.000 1.154 414 W CA -1.073 56.199 57.345 -0.122 0.000 1.204 414 W CB 0.574 29.894 29.460 -0.234 0.000 1.416 414 W HN 0.380 nan 8.180 nan 0.000 0.521 415 E N 3.242 123.503 120.200 0.101 0.000 2.187 415 E HA 0.352 4.714 4.350 0.021 0.000 0.268 415 E C -1.571 175.162 176.600 0.223 0.000 0.896 415 E CA -0.821 55.559 56.400 -0.033 0.000 0.766 415 E CB 1.848 31.537 29.700 -0.019 0.000 1.142 415 E HN 0.283 nan 8.360 nan 0.000 0.408 416 F N 4.846 124.798 119.950 0.004 0.000 2.572 416 F HA 0.243 4.774 4.527 0.007 0.000 0.370 416 F C -0.936 174.943 175.800 0.131 0.000 1.103 416 F CA -0.079 58.045 58.000 0.205 0.000 1.286 416 F CB 1.041 40.115 39.000 0.124 0.000 1.105 416 F HN 0.227 nan 8.300 nan 0.000 0.583 417 V N 7.439 126.958 119.914 -0.659 0.000 2.444 417 V HA 0.298 4.431 4.120 0.021 0.000 0.294 417 V C -0.685 174.817 176.094 -0.986 0.000 1.022 417 V CA -0.854 61.074 62.300 -0.620 0.000 0.850 417 V CB 1.317 33.018 31.823 -0.203 0.000 0.992 417 V HN 0.816 nan 8.190 nan 0.000 0.426 418 N N 4.523 122.741 118.700 -0.803 0.000 2.739 418 N HA 0.234 4.987 4.740 0.021 0.000 0.266 418 N C -0.579 174.827 175.510 -0.174 0.000 1.168 418 N CA 0.146 52.925 53.050 -0.452 0.000 1.055 418 N CB 0.137 38.526 38.487 -0.164 0.000 1.393 418 N HN 0.708 nan 8.380 nan 0.000 0.514 419 T N 4.058 118.539 114.554 -0.122 0.000 3.009 419 T HA 0.339 4.702 4.350 0.021 0.000 0.346 419 T C -2.564 172.143 174.700 0.012 0.000 1.092 419 T CA -1.024 61.053 62.100 -0.038 0.000 1.080 419 T CB 1.611 70.458 68.868 -0.035 0.000 1.037 419 T HN 0.270 nan 8.240 nan 0.000 0.487 420 P HA 0.212 nan 4.420 nan 0.000 0.270 420 P C -2.276 175.041 177.300 0.028 0.000 1.223 420 P CA -1.063 62.063 63.100 0.043 0.000 0.785 420 P CB -0.115 31.608 31.700 0.039 0.000 0.923 421 P HA 0.167 nan 4.420 nan 0.000 0.280 421 P C -0.777 176.574 177.300 0.085 0.000 1.244 421 P CA 0.142 63.270 63.100 0.046 0.000 0.784 421 P CB 0.678 32.395 31.700 0.030 0.000 0.913 422 L N 2.847 124.134 121.223 0.107 0.000 2.350 422 L HA 0.322 4.675 4.340 0.021 0.000 0.275 422 L C 0.980 177.930 176.870 0.134 0.000 1.099 422 L CA -1.175 53.763 54.840 0.164 0.000 0.808 422 L CB 1.435 43.616 42.059 0.203 0.000 1.149 422 L HN 0.253 nan 8.230 nan 0.000 0.442 423 V N 1.570 121.585 119.914 0.168 0.000 2.498 423 V HA 0.537 4.670 4.120 0.021 0.000 0.279 423 V C -0.286 175.856 176.094 0.081 0.000 1.048 423 V CA -0.279 62.114 62.300 0.155 0.000 0.967 423 V CB 1.065 33.009 31.823 0.201 0.000 0.988 423 V HN 0.946 nan 8.190 nan 0.000 0.473 424 K N 4.704 125.126 120.400 0.038 0.000 2.466 424 K HA 0.753 5.086 4.320 0.021 0.000 0.277 424 K C -1.482 175.101 176.600 -0.028 0.000 1.039 424 K CA -1.022 55.239 56.287 -0.043 0.000 0.904 424 K CB 1.675 34.083 32.500 -0.153 0.000 1.506 424 K HN 0.567 nan 8.250 nan 0.000 0.441 425 L N 1.887 123.075 121.223 -0.058 0.000 2.265 425 L HA 0.336 4.689 4.340 0.021 0.000 0.289 425 L C -0.080 176.781 176.870 -0.015 0.000 1.033 425 L CA -0.545 54.281 54.840 -0.024 0.000 0.814 425 L CB 0.527 42.555 42.059 -0.051 0.000 1.203 425 L HN 0.657 nan 8.230 nan 0.000 0.423 426 W N 3.179 124.435 121.300 -0.074 0.000 2.465 426 W HA -0.078 4.595 4.660 0.023 0.000 0.268 426 W C 0.326 176.945 176.519 0.166 0.000 1.242 426 W CA 0.282 57.663 57.345 0.060 0.000 1.248 426 W CB -0.356 29.189 29.460 0.141 0.000 1.118 426 W HN 0.496 nan 8.180 nan 0.000 0.587 427 Y N -3.312 117.116 120.300 0.214 0.000 2.713 427 Y HA 0.648 5.210 4.550 0.020 0.000 0.335 427 Y C -1.130 174.836 175.900 0.109 0.000 1.222 427 Y CA -2.272 55.909 58.100 0.135 0.000 1.061 427 Y CB 0.590 39.128 38.460 0.130 0.000 1.314 427 Y HN -0.184 nan 8.280 nan 0.000 0.453 428 Q N 1.694 121.646 119.800 0.253 0.000 2.268 428 Q HA 0.555 4.908 4.340 0.021 0.000 0.266 428 Q C -1.781 174.346 176.000 0.212 0.000 1.006 428 Q CA -0.712 55.184 55.803 0.155 0.000 0.824 428 Q CB 2.801 31.589 28.738 0.083 0.000 1.306 428 Q HN 0.752 nan 8.270 nan 0.000 0.424 429 L N 2.719 124.060 121.223 0.197 0.000 2.367 429 L HA 0.211 4.564 4.340 0.021 0.000 0.275 429 L C 0.424 177.388 176.870 0.156 0.000 1.129 429 L CA -0.499 54.443 54.840 0.169 0.000 0.839 429 L CB 0.387 42.524 42.059 0.131 0.000 1.133 429 L HN 0.436 nan 8.230 nan 0.000 0.453 430 E N 2.693 123.008 120.200 0.191 0.000 2.442 430 E HA -0.051 4.312 4.350 0.021 0.000 0.262 430 E C 0.405 177.175 176.600 0.283 0.000 1.004 430 E CA 0.261 56.781 56.400 0.200 0.000 0.928 430 E CB 0.676 30.492 29.700 0.194 0.000 0.937 430 E HN 0.372 nan 8.360 nan 0.000 0.446 431 K N 1.169 121.674 120.400 0.175 0.000 2.459 431 K HA -0.027 4.306 4.320 0.021 0.000 0.193 431 K C 0.395 177.111 176.600 0.192 0.000 1.030 431 K CA 0.435 56.832 56.287 0.183 0.000 1.026 431 K CB 0.308 32.859 32.500 0.085 0.000 0.809 431 K HN 0.494 nan 8.250 nan 0.000 0.504 432 E N -0.085 120.116 120.200 0.002 0.000 2.390 432 E HA 0.300 4.663 4.350 0.021 0.000 0.277 432 E C -2.979 173.059 176.600 -0.937 0.000 0.939 432 E CA -2.574 53.598 56.400 -0.381 0.000 0.769 432 E CB 1.759 31.341 29.700 -0.196 0.000 1.251 432 E HN -0.267 nan 8.360 nan 0.000 0.450 433 P HA 0.022 nan 4.420 nan 0.000 0.270 433 P C -0.241 176.814 177.300 -0.409 0.000 1.221 433 P CA 0.166 62.615 63.100 -1.084 0.000 0.788 433 P CB 0.703 32.053 31.700 -0.584 0.000 0.904 434 I N 0.530 120.992 120.570 -0.179 0.000 2.377 434 I HA 0.176 4.359 4.170 0.021 0.000 0.293 434 I C 0.233 176.325 176.117 -0.042 0.000 0.987 434 I CA -1.340 59.917 61.300 -0.072 0.000 1.185 434 I CB 1.648 39.648 38.000 -0.001 0.000 1.341 434 I HN 0.023 nan 8.210 nan 0.000 0.455 435 V N 4.923 124.814 119.914 -0.038 0.000 2.479 435 V HA 0.314 4.447 4.120 0.021 0.000 0.281 435 V C 1.255 177.346 176.094 -0.005 0.000 1.031 435 V CA 0.240 62.527 62.300 -0.023 0.000 1.038 435 V CB 0.038 31.846 31.823 -0.024 0.000 0.981 435 V HN 1.177 nan 8.190 nan 0.000 0.478 436 G N 3.327 112.128 108.800 0.001 0.000 2.148 436 G HA2 -0.080 3.893 3.960 0.021 0.000 0.254 436 G HA3 -0.080 3.893 3.960 0.021 0.000 0.254 436 G C 0.280 175.191 174.900 0.018 0.000 0.981 436 G CA 0.110 45.214 45.100 0.008 0.000 0.670 436 G HN 1.605 nan 8.290 nan 0.000 0.528 437 A N 0.020 122.856 122.820 0.026 0.000 2.274 437 A HA 0.714 5.047 4.320 0.021 0.000 0.309 437 A C 0.427 178.050 177.584 0.065 0.000 1.226 437 A CA 0.286 52.352 52.037 0.048 0.000 0.853 437 A CB 0.639 19.670 19.000 0.052 0.000 1.146 437 A HN 0.623 nan 8.150 nan 0.000 0.518 438 E N 1.320 121.567 120.200 0.078 0.000 2.459 438 E HA 0.120 4.483 4.350 0.021 0.000 0.264 438 E C -0.600 176.065 176.600 0.109 0.000 1.055 438 E CA 0.547 56.976 56.400 0.049 0.000 0.957 438 E CB 0.410 30.106 29.700 -0.007 0.000 0.952 438 E HN 0.545 nan 8.360 nan 0.000 0.448 439 T N 4.361 118.931 114.554 0.027 0.000 2.772 439 T HA 0.350 4.713 4.350 0.021 0.000 0.288 439 T C -1.023 173.692 174.700 0.024 0.000 0.994 439 T CA -0.422 61.728 62.100 0.083 0.000 0.951 439 T CB 0.071 69.005 68.868 0.110 0.000 0.933 439 T HN 0.220 nan 8.240 nan 0.000 0.447 440 F N 2.630 122.525 119.950 -0.090 0.000 2.420 440 F HA 0.496 5.036 4.527 0.023 0.000 0.342 440 F C -0.216 175.514 175.800 -0.117 0.000 1.113 440 F CA -1.145 56.816 58.000 -0.065 0.000 1.059 440 F CB 0.871 39.750 39.000 -0.202 0.000 1.128 440 F HN 0.477 nan 8.300 nan 0.000 0.475 441 Y N 2.602 123.012 120.300 0.183 0.000 2.331 441 Y HA 0.556 5.119 4.550 0.022 0.000 0.338 441 Y C -0.088 175.922 175.900 0.183 0.000 0.976 441 Y CA -1.205 56.976 58.100 0.134 0.000 1.137 441 Y CB 1.633 40.137 38.460 0.073 0.000 1.172 441 Y HN 0.408 nan 8.280 nan 0.000 0.478 442 V N 0.518 120.562 119.914 0.217 0.000 2.680 442 V HA 0.866 4.999 4.120 0.021 0.000 0.309 442 V C -1.138 175.043 176.094 0.146 0.000 1.052 442 V CA -0.429 61.996 62.300 0.208 0.000 0.908 442 V CB 2.161 34.092 31.823 0.179 0.000 1.001 442 V HN 0.723 nan 8.190 nan 0.000 0.431 456 G N 0.619 109.454 108.800 0.059 0.000 2.466 456 G HA2 0.743 4.716 3.960 0.021 0.000 0.291 456 G HA3 0.743 4.716 3.960 0.021 0.000 0.291 456 G C -1.295 173.676 174.900 0.117 0.000 1.460 456 G CA 0.208 45.311 45.100 0.005 0.000 0.791 456 G HN 1.920 nan 8.290 nan 0.000 0.505 457 Y N -1.911 118.459 120.300 0.118 0.000 2.665 457 Y HA 0.863 5.426 4.550 0.022 0.000 0.336 457 Y C -0.870 175.102 175.900 0.120 0.000 1.085 457 Y CA -2.085 56.114 58.100 0.164 0.000 1.096 457 Y CB 1.775 40.406 38.460 0.285 0.000 1.301 457 Y HN 0.668 nan 8.280 nan 0.000 0.493 458 V N 1.566 121.759 119.914 0.464 0.000 2.624 458 V HA 0.431 4.564 4.120 0.021 0.000 0.294 458 V C -0.156 176.060 176.094 0.204 0.000 1.077 458 V CA -0.260 62.194 62.300 0.257 0.000 0.905 458 V CB 1.033 32.926 31.823 0.116 0.000 1.025 458 V HN 1.161 nan 8.190 nan 0.000 0.440 459 T N 0.453 115.020 114.554 0.022 0.000 2.847 459 T HA 0.248 4.611 4.350 0.021 0.000 0.279 459 T C 1.244 175.896 174.700 -0.081 0.000 0.984 459 T CA 0.071 62.036 62.100 -0.224 0.000 0.988 459 T CB 1.193 69.648 68.868 -0.688 0.000 1.040 459 T HN 0.676 nan 8.240 nan 0.000 0.528 460 N N 1.096 119.762 118.700 -0.055 0.000 2.331 460 N HA -0.109 4.644 4.740 0.021 0.000 0.180 460 N C 1.278 176.752 175.510 -0.060 0.000 1.019 460 N CA 0.708 53.742 53.050 -0.027 0.000 0.881 460 N CB -0.496 38.010 38.487 0.032 0.000 0.972 460 N HN 0.670 nan 8.380 nan 0.000 0.435 461 R N 0.002 120.444 120.500 -0.097 0.000 2.404 461 R HA 0.190 4.543 4.340 0.021 0.000 0.236 461 R C 0.902 177.164 176.300 -0.064 0.000 1.044 461 R CA 0.420 56.474 56.100 -0.077 0.000 1.133 461 R CB -0.318 29.928 30.300 -0.088 0.000 1.142 461 R HN 0.481 nan 8.270 nan 0.000 0.512 462 G N 1.220 109.985 108.800 -0.058 0.000 2.363 462 G HA2 -0.393 3.580 3.960 0.021 0.000 0.238 462 G HA3 -0.393 3.580 3.960 0.021 0.000 0.238 462 G C 0.389 175.281 174.900 -0.013 0.000 1.062 462 G CA 0.178 45.258 45.100 -0.034 0.000 0.629 462 G HN 0.454 nan 8.290 nan 0.000 0.514 463 R N 1.744 122.237 120.500 -0.010 0.000 2.756 463 R HA 0.392 4.745 4.340 0.021 0.000 0.264 463 R C 0.377 176.769 176.300 0.153 0.000 1.026 463 R CA 1.383 57.521 56.100 0.064 0.000 1.121 463 R CB 0.013 30.354 30.300 0.069 0.000 0.999 463 R HN 0.764 nan 8.270 nan 0.000 0.449 464 Q N 1.200 121.080 119.800 0.132 0.000 2.776 464 Q HA 0.406 4.759 4.340 0.021 0.000 0.289 464 Q C -1.821 173.967 176.000 -0.352 0.000 0.912 464 Q CA -1.237 54.505 55.803 -0.102 0.000 0.789 464 Q CB 1.533 30.233 28.738 -0.065 0.000 1.498 464 Q HN 0.557 nan 8.270 nan 0.000 0.408 465 K N 0.831 120.835 120.400 -0.661 0.000 2.606 465 K HA 0.381 4.714 4.320 0.021 0.000 0.259 465 K C -1.747 174.647 176.600 -0.343 0.000 1.001 465 K CA -0.564 55.452 56.287 -0.452 0.000 0.881 465 K CB 2.664 34.880 32.500 -0.473 0.000 1.288 465 K HN 0.384 nan 8.250 nan 0.000 0.452 466 V N 4.188 123.998 119.914 -0.173 0.000 2.259 466 V HA 0.156 4.289 4.120 0.021 0.000 0.267 466 V C 0.357 176.415 176.094 -0.061 0.000 1.051 466 V CA -0.676 61.564 62.300 -0.100 0.000 0.830 466 V CB 0.898 32.682 31.823 -0.063 0.000 1.080 466 V HN 0.578 nan 8.190 nan 0.000 0.467 473 T N 4.090 118.655 114.554 0.018 0.000 2.828 473 T HA 0.285 4.648 4.350 0.021 0.000 0.290 473 T C 1.694 176.401 174.700 0.011 0.000 1.019 473 T CA -0.832 61.272 62.100 0.007 0.000 1.031 473 T CB 0.499 69.366 68.868 -0.001 0.000 1.001 473 T HN 0.608 nan 8.240 nan 0.000 0.531 474 N N 0.821 119.519 118.700 -0.003 0.000 2.043 474 N HA -0.145 4.608 4.740 0.021 0.000 0.193 474 N C 2.008 177.524 175.510 0.011 0.000 1.037 474 N CA 1.498 54.550 53.050 0.003 0.000 0.851 474 N CB -0.319 38.160 38.487 -0.012 0.000 1.027 474 N HN 0.630 nan 8.380 nan 0.000 0.422 475 Q N 0.167 119.942 119.800 -0.042 0.000 2.170 475 Q HA -0.053 4.300 4.340 0.021 0.000 0.203 475 Q C 1.761 177.839 176.000 0.129 0.000 0.976 475 Q CA 0.863 56.628 55.803 -0.063 0.000 0.858 475 Q CB 0.050 28.562 28.738 -0.376 0.000 0.907 475 Q HN 0.164 nan 8.270 nan 0.000 0.433 476 K N 0.134 120.587 120.400 0.088 0.000 2.365 476 K HA -0.003 4.329 4.320 0.021 0.000 0.197 476 K C 1.512 178.167 176.600 0.091 0.000 1.042 476 K CA 0.752 57.103 56.287 0.108 0.000 0.987 476 K CB 0.288 32.830 32.500 0.069 0.000 0.779 476 K HN 0.123 nan 8.250 nan 0.000 0.484 477 T N 0.933 115.536 114.554 0.081 0.000 2.896 477 T HA -0.028 4.334 4.350 0.021 0.000 0.263 477 T C 1.389 176.148 174.700 0.097 0.000 1.050 477 T CA 0.861 63.006 62.100 0.076 0.000 1.140 477 T CB 0.113 69.017 68.868 0.060 0.000 0.877 477 T HN 0.360 nan 8.240 nan 0.000 0.457 478 E N 1.173 121.445 120.200 0.120 0.000 2.023 478 E HA -0.097 4.265 4.350 0.021 0.000 0.196 478 E C 2.138 178.814 176.600 0.126 0.000 1.003 478 E CA 1.064 57.547 56.400 0.139 0.000 0.809 478 E CB -0.381 29.436 29.700 0.196 0.000 0.755 478 E HN 0.366 nan 8.360 nan 0.000 0.449 479 L N 1.081 122.381 121.223 0.127 0.000 2.187 479 L HA -0.224 4.129 4.340 0.021 0.000 0.213 479 L C 2.702 179.630 176.870 0.097 0.000 1.100 479 L CA 0.737 55.624 54.840 0.078 0.000 0.765 479 L CB -0.296 41.792 42.059 0.048 0.000 0.904 479 L HN 0.160 nan 8.230 nan 0.000 0.437 480 Q N -0.108 119.757 119.800 0.108 0.000 2.050 480 Q HA -0.195 4.158 4.340 0.021 0.000 0.202 480 Q C 2.376 178.481 176.000 0.175 0.000 0.980 480 Q CA 1.955 57.841 55.803 0.138 0.000 0.840 480 Q CB -0.311 28.491 28.738 0.107 0.000 0.898 480 Q HN 0.543 nan 8.270 nan 0.000 0.424 481 A N 1.069 123.974 122.820 0.141 0.000 1.841 481 A HA -0.212 4.121 4.320 0.021 0.000 0.216 481 A C 2.205 179.873 177.584 0.140 0.000 1.199 481 A CA 1.755 53.883 52.037 0.153 0.000 0.621 481 A CB -1.061 18.023 19.000 0.140 0.000 0.835 481 A HN 0.404 nan 8.150 nan 0.000 0.445 482 I N -1.826 118.803 120.570 0.098 0.000 2.181 482 I HA -0.349 3.833 4.170 0.021 0.000 0.247 482 I C 2.514 178.646 176.117 0.025 0.000 1.081 482 I CA 2.261 63.581 61.300 0.033 0.000 1.340 482 I CB -0.539 37.474 38.000 0.021 0.000 1.036 482 I HN 0.575 nan 8.210 nan 0.000 0.417 483 Y N 1.511 121.787 120.300 -0.040 0.000 2.145 483 Y HA -0.240 4.322 4.550 0.020 0.000 0.286 483 Y C 2.355 178.230 175.900 -0.042 0.000 1.145 483 Y CA 1.448 59.516 58.100 -0.053 0.000 1.148 483 Y CB -0.518 37.926 38.460 -0.027 0.000 0.981 483 Y HN 0.005 nan 8.280 nan 0.000 0.507 484 L N -0.344 120.857 121.223 -0.036 0.000 1.978 484 L HA -0.355 3.998 4.340 0.021 0.000 0.218 484 L C 2.772 179.571 176.870 -0.117 0.000 1.075 484 L CA 1.684 56.508 54.840 -0.027 0.000 0.767 484 L CB -1.109 41.084 42.059 0.223 0.000 0.890 484 L HN 0.365 nan 8.230 nan 0.000 0.434 485 A N -0.266 122.448 122.820 -0.176 0.000 1.917 485 A HA -0.244 4.089 4.320 0.021 0.000 0.219 485 A C 2.204 179.282 177.584 -0.844 0.000 1.182 485 A CA 1.902 53.496 52.037 -0.737 0.000 0.633 485 A CB -0.864 17.752 19.000 -0.640 0.000 0.819 485 A HN 0.420 nan 8.150 nan 0.000 0.448 486 L N -1.445 119.466 121.223 -0.520 0.000 2.046 486 L HA -0.247 4.106 4.340 0.021 0.000 0.208 486 L C 2.846 179.481 176.870 -0.391 0.000 1.077 486 L CA 1.773 56.358 54.840 -0.425 0.000 0.747 486 L CB -0.502 41.392 42.059 -0.276 0.000 0.896 486 L HN 0.511 nan 8.230 nan 0.000 0.432 487 Q N 0.325 119.859 119.800 -0.444 0.000 1.948 487 Q HA -0.245 4.108 4.340 0.021 0.000 0.205 487 Q C 1.628 177.502 176.000 -0.211 0.000 0.992 487 Q CA 2.229 57.818 55.803 -0.357 0.000 0.849 487 Q CB -0.014 28.480 28.738 -0.407 0.000 0.918 487 Q HN 0.372 nan 8.270 nan 0.000 0.421 488 D N 0.106 120.406 120.400 -0.167 0.000 2.378 488 D HA -0.046 4.607 4.640 0.021 0.000 0.222 488 D C 0.492 176.780 176.300 -0.021 0.000 0.980 488 D CA 0.738 54.717 54.000 -0.034 0.000 0.907 488 D CB -0.207 40.670 40.800 0.130 0.000 0.899 488 D HN 0.272 nan 8.370 nan 0.000 0.527 489 S N -0.804 114.779 115.700 -0.195 0.000 2.686 489 S HA 0.620 5.103 4.470 0.021 0.000 0.270 489 S C 0.764 175.340 174.600 -0.039 0.000 1.194 489 S CA -0.633 57.508 58.200 -0.098 0.000 0.990 489 S CB 1.606 64.557 63.200 -0.414 0.000 1.029 489 S HN 0.104 nan 8.310 nan 0.000 0.560 490 G N -0.873 107.933 108.800 0.010 0.000 2.671 490 G HA2 0.484 4.457 3.960 0.021 0.000 0.275 490 G HA3 0.484 4.457 3.960 0.021 0.000 0.275 490 G C 0.093 174.987 174.900 -0.011 0.000 1.368 490 G CA -0.878 44.227 45.100 0.008 0.000 1.044 490 G HN 0.510 nan 8.290 nan 0.000 0.543 491 L N -0.243 120.981 121.223 0.001 0.000 2.549 491 L HA 0.182 4.535 4.340 0.021 0.000 0.229 491 L C 0.978 177.851 176.870 0.005 0.000 1.158 491 L CA 1.029 55.869 54.840 -0.000 0.000 0.842 491 L CB -0.771 41.294 42.059 0.009 0.000 0.952 491 L HN 0.447 nan 8.230 nan 0.000 0.452 492 E N -1.413 118.794 120.200 0.013 0.000 2.275 492 E HA 0.654 5.017 4.350 0.021 0.000 0.270 492 E C -1.351 175.268 176.600 0.033 0.000 0.882 492 E CA -0.485 55.930 56.400 0.024 0.000 0.758 492 E CB 2.724 32.442 29.700 0.031 0.000 1.195 492 E HN -0.161 nan 8.360 nan 0.000 0.419 493 V N 0.291 120.226 119.914 0.034 0.000 3.087 493 V HA 0.548 4.681 4.120 0.021 0.000 0.306 493 V C -0.918 175.229 176.094 0.087 0.000 1.187 493 V CA -1.225 61.105 62.300 0.049 0.000 0.999 493 V CB 2.225 34.008 31.823 -0.067 0.000 1.049 493 V HN 0.554 nan 8.190 nan 0.000 0.431 494 N N 2.032 120.811 118.700 0.131 0.000 2.342 494 N HA 0.767 5.520 4.740 0.021 0.000 0.293 494 N C -1.257 174.307 175.510 0.091 0.000 1.026 494 N CA -0.306 52.841 53.050 0.162 0.000 0.857 494 N CB 2.389 40.978 38.487 0.171 0.000 1.256 494 N HN 0.755 nan 8.380 nan 0.000 0.484 495 I N 1.582 122.159 120.570 0.012 0.000 2.499 495 I HA 0.345 4.528 4.170 0.021 0.000 0.288 495 I C -0.606 175.436 176.117 -0.126 0.000 1.048 495 I CA -0.962 60.299 61.300 -0.065 0.000 1.062 495 I CB 2.195 40.136 38.000 -0.097 0.000 1.238 495 I HN -0.040 nan 8.210 nan 0.000 0.426 496 V N 4.663 124.457 119.914 -0.199 0.000 2.459 496 V HA 0.610 4.743 4.120 0.021 0.000 0.295 496 V C -0.018 176.007 176.094 -0.116 0.000 1.029 496 V CA -0.269 61.898 62.300 -0.220 0.000 0.874 496 V CB 1.874 33.416 31.823 -0.468 0.000 0.985 496 V HN 0.824 nan 8.190 nan 0.000 0.438 497 T N 1.358 115.880 114.554 -0.053 0.000 2.864 497 T HA 0.383 4.746 4.350 0.021 0.000 0.299 497 T C -0.105 174.581 174.700 -0.023 0.000 1.166 497 T CA -0.330 61.777 62.100 0.012 0.000 1.007 497 T CB 1.908 70.818 68.868 0.071 0.000 1.219 497 T HN 0.817 nan 8.240 nan 0.000 0.506 498 D N 0.638 121.039 120.400 0.001 0.000 2.379 498 D HA 0.132 4.785 4.640 0.021 0.000 0.208 498 D C 0.808 177.308 176.300 0.334 0.000 1.065 498 D CA -0.059 53.881 54.000 -0.100 0.000 0.848 498 D CB -0.065 40.687 40.800 -0.080 0.000 0.949 498 D HN 0.304 nan 8.370 nan 0.000 0.509 499 S N 0.983 116.882 115.700 0.331 0.000 2.443 499 S HA 0.016 4.498 4.470 0.021 0.000 0.284 499 S C 1.297 176.123 174.600 0.375 0.000 1.206 499 S CA -0.430 57.975 58.200 0.342 0.000 1.074 499 S CB 0.564 63.911 63.200 0.246 0.000 0.963 499 S HN 0.260 nan 8.310 nan 0.000 0.501 500 Q N 4.572 124.529 119.800 0.261 0.000 2.297 500 Q HA -0.122 4.231 4.340 0.021 0.000 0.204 500 Q C 1.410 177.411 176.000 0.003 0.000 0.962 500 Q CA 0.961 56.689 55.803 -0.124 0.000 0.879 500 Q CB -0.429 28.120 28.738 -0.315 0.000 0.947 500 Q HN 0.887 nan 8.270 nan 0.000 0.462 501 Y N 2.275 122.572 120.300 -0.005 0.000 2.062 501 Y HA -0.152 4.411 4.550 0.022 0.000 0.272 501 Y C 2.599 178.513 175.900 0.023 0.000 1.117 501 Y CA 1.666 59.772 58.100 0.010 0.000 1.095 501 Y CB -0.924 37.557 38.460 0.035 0.000 0.985 501 Y HN 0.099 nan 8.280 nan 0.000 0.479 502 A N 0.888 123.598 122.820 -0.184 0.000 1.927 502 A HA -0.272 4.061 4.320 0.021 0.000 0.220 502 A C 2.395 179.879 177.584 -0.167 0.000 1.185 502 A CA 2.106 53.968 52.037 -0.291 0.000 0.639 502 A CB -1.564 17.396 19.000 -0.067 0.000 0.820 502 A HN 0.719 nan 8.150 nan 0.000 0.451 503 L N -0.381 120.810 121.223 -0.054 0.000 1.990 503 L HA -0.144 4.209 4.340 0.021 0.000 0.213 503 L C 2.494 179.327 176.870 -0.063 0.000 1.072 503 L CA 2.404 57.221 54.840 -0.038 0.000 0.755 503 L CB -0.864 41.183 42.059 -0.020 0.000 0.889 503 L HN 0.371 nan 8.230 nan 0.000 0.432 504 G N -0.025 108.726 108.800 -0.082 0.000 2.545 504 G HA2 -0.323 3.650 3.960 0.021 0.000 0.217 504 G HA3 -0.323 3.650 3.960 0.021 0.000 0.217 504 G C 1.531 176.425 174.900 -0.010 0.000 1.218 504 G CA 1.365 46.441 45.100 -0.041 0.000 0.787 504 G HN 0.482 nan 8.290 nan 0.000 0.571 505 I N 0.748 121.248 120.570 -0.117 0.000 2.093 505 I HA -0.308 3.875 4.170 0.021 0.000 0.239 505 I C 2.796 178.883 176.117 -0.050 0.000 1.026 505 I CA 1.668 62.885 61.300 -0.137 0.000 1.295 505 I CB -0.325 37.435 38.000 -0.399 0.000 1.007 505 I HN 0.197 nan 8.210 nan 0.000 0.401 506 I N -0.241 120.290 120.570 -0.066 0.000 2.394 506 I HA -0.283 3.900 4.170 0.021 0.000 0.251 506 I C 2.516 178.698 176.117 0.108 0.000 1.136 506 I CA 1.199 62.511 61.300 0.021 0.000 1.425 506 I CB -0.464 37.523 38.000 -0.023 0.000 1.079 506 I HN 0.363 nan 8.210 nan 0.000 0.425 507 Q N 0.665 120.509 119.800 0.073 0.000 2.224 507 Q HA -0.109 4.244 4.340 0.021 0.000 0.203 507 Q C 2.258 178.347 176.000 0.148 0.000 0.970 507 Q CA 1.343 57.203 55.803 0.095 0.000 0.865 507 Q CB -0.122 28.650 28.738 0.057 0.000 0.922 507 Q HN 0.569 nan 8.270 nan 0.000 0.445 508 A N 0.523 123.460 122.820 0.195 0.000 2.239 508 A HA -0.108 4.224 4.320 0.021 0.000 0.209 508 A C 0.354 178.114 177.584 0.293 0.000 1.171 508 A CA 0.169 52.373 52.037 0.279 0.000 0.768 508 A CB -0.142 19.065 19.000 0.347 0.000 0.790 508 A HN 0.415 nan 8.150 nan 0.000 0.478 509 Q N -1.046 118.887 119.800 0.222 0.000 2.423 509 Q HA -0.149 4.204 4.340 0.021 0.000 0.332 509 Q C -2.131 173.912 176.000 0.072 0.000 1.355 509 Q CA 0.442 56.326 55.803 0.135 0.000 0.947 509 Q CB -1.724 26.976 28.738 -0.064 0.000 1.189 509 Q HN 0.644 nan 8.270 nan 0.000 0.418 510 P HA -0.064 nan 4.420 nan 0.000 0.271 510 P C -0.060 177.305 177.300 0.108 0.000 1.233 510 P CA 0.635 63.793 63.100 0.097 0.000 0.789 510 P CB 0.615 32.386 31.700 0.118 0.000 0.951 511 D N -1.897 118.514 120.400 0.019 0.000 2.525 511 D HA 0.072 4.725 4.640 0.021 0.000 0.231 511 D C 0.205 176.439 176.300 -0.109 0.000 1.216 511 D CA 0.028 54.005 54.000 -0.038 0.000 0.813 511 D CB 0.107 40.827 40.800 -0.135 0.000 1.108 511 D HN 0.541 nan 8.370 nan 0.000 0.524 512 Q N -1.102 118.678 119.800 -0.033 0.000 2.391 512 Q HA 0.652 5.005 4.340 0.021 0.000 0.279 512 Q C -1.496 174.537 176.000 0.054 0.000 1.028 512 Q CA -0.991 54.795 55.803 -0.028 0.000 0.836 512 Q CB 2.142 30.859 28.738 -0.034 0.000 1.414 512 Q HN -0.033 nan 8.270 nan 0.000 0.397 513 S N 0.059 115.795 115.700 0.059 0.000 2.547 513 S HA 0.232 4.715 4.470 0.021 0.000 0.270 513 S C -0.048 174.607 174.600 0.091 0.000 1.150 513 S CA -0.490 57.806 58.200 0.160 0.000 0.850 513 S CB 1.850 65.192 63.200 0.237 0.000 1.118 513 S HN 0.676 nan 8.310 nan 0.000 0.461 514 E N 1.412 121.664 120.200 0.087 0.000 2.110 514 E HA -0.029 4.334 4.350 0.021 0.000 0.193 514 E C 0.924 177.554 176.600 0.049 0.000 0.988 514 E CA 0.814 57.236 56.400 0.036 0.000 0.804 514 E CB -0.316 29.384 29.700 -0.000 0.000 0.745 514 E HN 0.530 nan 8.360 nan 0.000 0.458 515 S N 0.696 116.456 115.700 0.101 0.000 2.545 515 S HA 0.013 4.496 4.470 0.021 0.000 0.275 515 S C 1.023 175.631 174.600 0.013 0.000 1.299 515 S CA -0.383 57.859 58.200 0.071 0.000 1.048 515 S CB 1.648 64.920 63.200 0.119 0.000 0.938 515 S HN 0.130 nan 8.310 nan 0.000 0.496 516 E N 3.832 124.020 120.200 -0.020 0.000 2.107 516 E HA -0.090 4.273 4.350 0.021 0.000 0.191 516 E C 1.744 178.275 176.600 -0.116 0.000 0.982 516 E CA 0.554 56.918 56.400 -0.060 0.000 0.809 516 E CB -0.090 29.575 29.700 -0.059 0.000 0.756 516 E HN 0.832 nan 8.360 nan 0.000 0.459 517 L N 0.774 121.925 121.223 -0.121 0.000 1.956 517 L HA -0.249 4.104 4.340 0.021 0.000 0.216 517 L C 2.559 179.294 176.870 -0.226 0.000 1.073 517 L CA 1.632 56.346 54.840 -0.210 0.000 0.762 517 L CB -0.570 41.410 42.059 -0.131 0.000 0.889 517 L HN 0.116 nan 8.230 nan 0.000 0.433 518 V N 0.442 120.273 119.914 -0.139 0.000 2.222 518 V HA -0.415 3.717 4.120 0.021 0.000 0.252 518 V C 2.278 178.291 176.094 -0.134 0.000 1.060 518 V CA 2.404 64.617 62.300 -0.145 0.000 1.027 518 V CB -0.973 30.763 31.823 -0.146 0.000 0.644 518 V HN 0.559 nan 8.190 nan 0.000 0.448 519 N N -0.139 118.497 118.700 -0.105 0.000 2.184 519 N HA -0.254 4.499 4.740 0.021 0.000 0.190 519 N C 1.864 177.303 175.510 -0.118 0.000 1.011 519 N CA 1.907 54.896 53.050 -0.101 0.000 0.867 519 N CB -0.263 38.173 38.487 -0.084 0.000 0.993 519 N HN 0.692 nan 8.380 nan 0.000 0.433 520 Q N 0.245 119.938 119.800 -0.178 0.000 2.123 520 Q HA 0.039 4.392 4.340 0.021 0.000 0.199 520 Q C 2.236 178.213 176.000 -0.038 0.000 0.966 520 Q CA 0.667 56.365 55.803 -0.173 0.000 0.845 520 Q CB 0.026 28.464 28.738 -0.501 0.000 0.907 520 Q HN 0.418 nan 8.270 nan 0.000 0.439 521 I N 1.022 121.532 120.570 -0.100 0.000 2.179 521 I HA -0.292 3.890 4.170 0.021 0.000 0.242 521 I C 2.309 178.376 176.117 -0.082 0.000 1.088 521 I CA 1.243 62.555 61.300 0.019 0.000 1.357 521 I CB -0.325 37.648 38.000 -0.046 0.000 1.051 521 I HN 0.190 nan 8.210 nan 0.000 0.409 522 I N 0.511 121.007 120.570 -0.123 0.000 2.248 522 I HA -0.305 3.878 4.170 0.021 0.000 0.248 522 I C 2.519 178.558 176.117 -0.130 0.000 1.107 522 I CA 1.354 62.557 61.300 -0.161 0.000 1.373 522 I CB -0.369 37.588 38.000 -0.071 0.000 1.055 522 I HN 0.247 nan 8.210 nan 0.000 0.418 523 E N 0.556 120.714 120.200 -0.070 0.000 2.077 523 E HA -0.218 4.145 4.350 0.021 0.000 0.193 523 E C 2.222 178.814 176.600 -0.014 0.000 0.989 523 E CA 1.220 57.603 56.400 -0.028 0.000 0.800 523 E CB 0.001 29.699 29.700 -0.002 0.000 0.746 523 E HN 0.348 nan 8.360 nan 0.000 0.452 524 Q N -0.062 119.728 119.800 -0.016 0.000 2.020 524 Q HA -0.125 4.227 4.340 0.021 0.000 0.202 524 Q C 2.498 178.437 176.000 -0.101 0.000 0.982 524 Q CA 1.089 56.867 55.803 -0.041 0.000 0.838 524 Q CB -0.548 28.170 28.738 -0.033 0.000 0.899 524 Q HN 0.359 nan 8.270 nan 0.000 0.423 525 L N 0.455 121.553 121.223 -0.209 0.000 1.997 525 L HA -0.261 4.092 4.340 0.021 0.000 0.216 525 L C 2.487 179.247 176.870 -0.183 0.000 1.074 525 L CA 1.339 55.959 54.840 -0.365 0.000 0.763 525 L CB -0.670 40.827 42.059 -0.937 0.000 0.890 525 L HN 0.217 nan 8.230 nan 0.000 0.434 526 I N -0.660 119.873 120.570 -0.063 0.000 2.335 526 I HA -0.279 3.904 4.170 0.021 0.000 0.251 526 I C 2.461 178.649 176.117 0.119 0.000 1.129 526 I CA 0.999 62.404 61.300 0.176 0.000 1.402 526 I CB -0.395 37.786 38.000 0.301 0.000 1.069 526 I HN 0.242 nan 8.210 nan 0.000 0.424 527 K N 1.019 121.449 120.400 0.050 0.000 2.103 527 K HA 0.011 4.344 4.320 0.021 0.000 0.204 527 K C 0.917 177.531 176.600 0.024 0.000 1.052 527 K CA 0.776 57.087 56.287 0.039 0.000 0.945 527 K CB -0.284 32.225 32.500 0.015 0.000 0.722 527 K HN 0.213 nan 8.250 nan 0.000 0.443 528 K N 1.270 121.670 120.400 0.000 0.000 2.234 528 K HA -0.021 4.312 4.320 0.021 0.000 0.251 528 K C 1.297 177.915 176.600 0.029 0.000 1.011 528 K CA 0.207 56.493 56.287 -0.000 0.000 0.889 528 K CB 0.431 32.915 32.500 -0.026 0.000 1.011 528 K HN -0.042 nan 8.250 nan 0.000 0.505 529 E N 0.977 121.192 120.200 0.026 0.000 2.132 529 E HA 0.071 4.434 4.350 0.021 0.000 0.193 529 E C -0.260 176.368 176.600 0.046 0.000 0.951 529 E CA 0.944 57.365 56.400 0.036 0.000 0.843 529 E CB 0.495 30.211 29.700 0.026 0.000 0.807 529 E HN 0.359 nan 8.360 nan 0.000 0.467 530 K N 0.284 120.710 120.400 0.043 0.000 2.565 530 K HA 0.464 4.797 4.320 0.021 0.000 0.251 530 K C -1.393 175.243 176.600 0.060 0.000 0.956 530 K CA -0.345 55.978 56.287 0.059 0.000 0.809 530 K CB 3.071 35.602 32.500 0.051 0.000 1.267 530 K HN -0.221 nan 8.250 nan 0.000 0.438 531 V N 2.969 122.933 119.914 0.082 0.000 2.709 531 V HA 0.396 4.529 4.120 0.021 0.000 0.308 531 V C -1.570 174.611 176.094 0.145 0.000 1.062 531 V CA -0.892 61.451 62.300 0.072 0.000 0.901 531 V CB 1.728 33.554 31.823 0.005 0.000 1.003 531 V HN 0.717 nan 8.190 nan 0.000 0.425 532 Y N 5.004 125.304 120.300 0.000 0.000 2.338 532 Y HA 0.743 5.305 4.550 0.021 0.000 0.333 532 Y C -1.137 174.762 175.900 -0.001 0.000 0.968 532 Y CA -0.757 57.349 58.100 0.010 0.000 1.123 532 Y CB 1.651 40.117 38.460 0.010 0.000 1.165 532 Y HN 0.596 nan 8.280 nan 0.000 0.452 533 L N 5.693 126.592 121.223 -0.539 0.000 2.329 533 L HA 0.942 5.295 4.340 0.021 0.000 0.279 533 L C -0.812 175.683 176.870 -0.624 0.000 1.014 533 L CA -0.635 53.954 54.840 -0.419 0.000 0.814 533 L CB 1.508 43.443 42.059 -0.207 0.000 1.257 533 L HN 0.846 nan 8.230 nan 0.000 0.424 534 A N 3.090 125.699 122.820 -0.353 0.000 2.498 534 A HA 0.623 4.956 4.320 0.021 0.000 0.298 534 A C -2.232 175.369 177.584 0.028 0.000 1.075 534 A CA -0.469 51.453 52.037 -0.191 0.000 0.714 534 A CB 1.318 20.247 19.000 -0.118 0.000 1.299 534 A HN 0.742 nan 8.150 nan 0.000 0.407 535 W N 1.696 122.947 121.300 -0.082 0.000 2.689 535 W HA 0.634 5.307 4.660 0.021 0.000 0.340 535 W C -1.066 175.450 176.519 -0.005 0.000 1.060 535 W CA -0.491 56.831 57.345 -0.038 0.000 1.218 535 W CB 1.891 31.333 29.460 -0.029 0.000 1.410 535 W HN 1.012 nan 8.180 nan 0.000 0.528 536 V N 3.648 122.981 119.914 -0.969 0.000 2.808 536 V HA 0.656 4.789 4.120 0.021 0.000 0.308 536 V C -2.595 172.649 176.094 -1.417 0.000 1.099 536 V CA -2.763 58.947 62.300 -0.984 0.000 0.920 536 V CB 1.315 32.904 31.823 -0.390 0.000 1.014 536 V HN 0.552 nan 8.190 nan 0.000 0.425 537 P HA 0.000 nan 4.420 nan 0.000 0.216 537 P CA 0.000 62.702 63.100 -0.664 0.000 0.800 537 P CB 0.000 31.519 31.700 -0.301 0.000 0.726