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 2hnd_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTEEKIKA LVEICTEMEK EGKISKIGPE DATA SEQUENCE NPYNTPVFAI KKKDSTKWRK LVDFRELNKR TQDFWEVQLG IPHPAGLEKK DATA SEQUENCE KSVTVLDVGD AYFSVPLDED FRKYTAFTIP SINNETPGIR YQYNVLPQGW DATA SEQUENCE KGSPAIFQSS MTKILEPFRK QNPDIVIYQY MDDLYVGSDL EIGQHRTKIE DATA SEQUENCE ELRQHLLRWG LTTPDKKHQK EPPFLWMGYE LHPDKWTVQP IVLPEKDSWT DATA SEQUENCE VNDIQKLVGK LNWASQIYPG IKVRQLXKLL RGTKALTEVI PLTEEAELEL DATA SEQUENCE AENREILKEP VHGVYYDPSK DLIAEIQKQG QGQWTYQIYQ EPFKNLKTGK DATA SEQUENCE YARMRGAHTN DVKQLTEAVQ KITTESIVIW GKTPKFKLPI QKETWETWWT DATA SEQUENCE EYWQATWIPE WEFVNTPPLV KLWYQLEKEP IVGAETFYVD XXXXXXXXXX DATA SEQUENCE XAGYVTNRGR QKVVTLTDTT NQKTELQAIY LALQDSGLEV NIVTDSQYAL DATA SEQUENCE GIIQAQPDQS ESELVNQIIE QLIKKEKVYL AWVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.529 177.300 0.382 0.000 1.155 4 P CA 0.000 63.251 63.100 0.251 0.000 0.800 4 P CB 0.000 31.781 31.700 0.135 0.000 0.726 5 I N 1.134 121.920 120.570 0.360 0.000 2.696 5 I HA 0.169 4.355 4.170 0.026 0.000 0.284 5 I C 0.680 176.859 176.117 0.103 0.000 1.129 5 I CA 0.063 61.465 61.300 0.169 0.000 1.410 5 I CB 0.371 38.390 38.000 0.030 0.000 1.399 5 I HN 0.221 nan 8.210 nan 0.000 0.579 6 E N 3.572 123.806 120.200 0.058 0.000 2.436 6 E HA 0.013 4.379 4.350 0.026 0.000 0.262 6 E C -0.673 175.952 176.600 0.042 0.000 1.063 6 E CA 0.372 56.800 56.400 0.046 0.000 0.944 6 E CB 0.498 30.213 29.700 0.025 0.000 0.950 6 E HN 0.580 nan 8.360 nan 0.000 0.444 7 T N 2.190 116.771 114.554 0.046 0.000 2.749 7 T HA 0.272 4.638 4.350 0.026 0.000 0.287 7 T C -0.384 174.344 174.700 0.047 0.000 0.970 7 T CA -0.528 61.601 62.100 0.049 0.000 0.980 7 T CB 0.755 69.655 68.868 0.054 0.000 0.924 7 T HN 0.091 nan 8.240 nan 0.000 0.456 8 V N 8.115 128.059 119.914 0.050 0.000 2.432 8 V HA 0.244 4.380 4.120 0.026 0.000 0.271 8 V C -2.026 174.116 176.094 0.079 0.000 1.046 8 V CA -1.890 60.447 62.300 0.062 0.000 0.945 8 V CB 0.855 32.720 31.823 0.071 0.000 0.992 8 V HN 0.714 nan 8.190 nan 0.000 0.471 9 P HA 0.179 nan 4.420 nan 0.000 0.269 9 P C -0.598 176.747 177.300 0.075 0.000 1.252 9 P CA 0.230 63.373 63.100 0.072 0.000 0.780 9 P CB 0.506 32.238 31.700 0.053 0.000 0.829 10 V N 4.965 124.916 119.914 0.062 0.000 2.732 10 V HA 0.534 4.670 4.120 0.026 0.000 0.310 10 V C 0.283 176.393 176.094 0.027 0.000 1.053 10 V CA -0.459 61.819 62.300 -0.036 0.000 0.957 10 V CB 1.932 33.547 31.823 -0.346 0.000 1.018 10 V HN 0.433 nan 8.190 nan 0.000 0.452 11 K N 2.298 122.692 120.400 -0.011 0.000 2.551 11 K HA 0.612 4.948 4.320 0.026 0.000 0.269 11 K C -1.553 175.121 176.600 0.124 0.000 0.949 11 K CA -0.840 55.528 56.287 0.135 0.000 0.849 11 K CB 2.487 35.021 32.500 0.056 0.000 1.411 11 K HN 0.402 nan 8.250 nan 0.000 0.432 12 L N 1.842 123.146 121.223 0.135 0.000 2.439 12 L HA 0.304 4.660 4.340 0.026 0.000 0.261 12 L C 0.374 177.236 176.870 -0.014 0.000 1.153 12 L CA -0.525 54.338 54.840 0.038 0.000 0.808 12 L CB 0.378 42.341 42.059 -0.161 0.000 1.126 12 L HN 0.378 nan 8.230 nan 0.000 0.460 13 K N 1.687 122.071 120.400 -0.027 0.000 2.485 13 K HA 0.097 4.433 4.320 0.026 0.000 0.277 13 K C -2.234 174.352 176.600 -0.024 0.000 0.990 13 K CA -1.389 54.875 56.287 -0.038 0.000 0.994 13 K CB -0.086 32.395 32.500 -0.032 0.000 0.906 13 K HN 0.264 nan 8.250 nan 0.000 0.488 14 P HA -0.196 nan 4.420 nan 0.000 0.261 14 P C 0.759 178.059 177.300 -0.001 0.000 1.165 14 P CA 1.403 64.498 63.100 -0.008 0.000 0.759 14 P CB 0.392 32.086 31.700 -0.009 0.000 0.772 15 G N 2.651 111.456 108.800 0.007 0.000 2.779 15 G HA2 -0.343 3.633 3.960 0.026 0.000 0.230 15 G HA3 -0.343 3.633 3.960 0.026 0.000 0.230 15 G C 0.473 175.382 174.900 0.016 0.000 1.243 15 G CA 0.273 45.381 45.100 0.014 0.000 0.769 15 G HN 0.502 nan 8.290 nan 0.000 0.516 16 M N 1.161 120.764 119.600 0.005 0.000 2.243 16 M HA 0.357 4.853 4.480 0.026 0.000 0.309 16 M C 0.294 176.588 176.300 -0.009 0.000 1.050 16 M CA 0.936 56.237 55.300 0.002 0.000 1.139 16 M CB 0.151 32.745 32.600 -0.010 0.000 1.457 16 M HN 0.467 nan 8.290 nan 0.000 0.440 17 D N -0.128 120.275 120.400 0.005 0.000 2.477 17 D HA 0.528 5.184 4.640 0.026 0.000 0.234 17 D C -0.300 175.978 176.300 -0.036 0.000 1.048 17 D CA -0.217 53.800 54.000 0.028 0.000 0.959 17 D CB 1.451 42.343 40.800 0.153 0.000 1.408 17 D HN 0.654 nan 8.370 nan 0.000 0.496 18 G N 0.843 109.558 108.800 -0.140 0.000 2.720 18 G HA2 0.273 4.249 3.960 0.026 0.000 0.237 18 G HA3 0.273 4.249 3.960 0.026 0.000 0.237 18 G C -2.132 172.880 174.900 0.186 0.000 1.239 18 G CA -0.693 44.238 45.100 -0.281 0.000 0.847 18 G HN 0.468 nan 8.290 nan 0.000 0.593 19 P HA 0.251 nan 4.420 nan 0.000 0.275 19 P C -0.821 176.632 177.300 0.255 0.000 1.228 19 P CA -0.158 63.060 63.100 0.196 0.000 0.786 19 P CB 1.190 32.989 31.700 0.166 0.000 0.927 20 K N 1.348 121.841 120.400 0.155 0.000 3.253 20 K HA 0.285 4.621 4.320 0.026 0.000 0.174 20 K C -0.861 175.767 176.600 0.046 0.000 1.071 20 K CA -0.427 55.918 56.287 0.096 0.000 0.836 20 K CB 1.015 33.553 32.500 0.064 0.000 0.922 20 K HN 0.190 nan 8.250 nan 0.000 0.565 21 V N 2.853 122.784 119.914 0.029 0.000 2.432 21 V HA 0.092 4.228 4.120 0.026 0.000 0.271 21 V C 0.389 176.438 176.094 -0.074 0.000 1.046 21 V CA -0.670 61.617 62.300 -0.021 0.000 0.945 21 V CB 0.617 32.406 31.823 -0.057 0.000 0.992 21 V HN 0.458 nan 8.190 nan 0.000 0.471 22 K N 3.973 124.339 120.400 -0.057 0.000 2.414 22 K HA 0.215 4.550 4.320 0.026 0.000 0.272 22 K C -0.075 176.421 176.600 -0.173 0.000 0.993 22 K CA -0.400 55.846 56.287 -0.068 0.000 0.964 22 K CB 0.728 33.221 32.500 -0.012 0.000 0.925 22 K HN 0.573 nan 8.250 nan 0.000 0.487 23 Q N 3.215 122.911 119.800 -0.173 0.000 2.296 23 Q HA 0.156 4.512 4.340 0.026 0.000 0.262 23 Q C -1.386 174.525 176.000 -0.147 0.000 0.981 23 Q CA -0.354 55.269 55.803 -0.300 0.000 0.905 23 Q CB 0.415 29.052 28.738 -0.167 0.000 1.186 23 Q HN 0.572 nan 8.270 nan 0.000 0.399 24 W N 3.314 124.644 121.300 0.051 0.000 2.161 24 W HA 0.569 5.245 4.660 0.026 0.000 0.344 24 W C -2.300 174.235 176.519 0.027 0.000 1.262 24 W CA -2.784 54.585 57.345 0.040 0.000 1.270 24 W CB -1.096 28.394 29.460 0.049 0.000 1.126 24 W HN 0.562 nan 8.180 nan 0.000 0.598 25 P HA 0.078 nan 4.420 nan 0.000 0.266 25 P C -0.720 176.678 177.300 0.165 0.000 1.186 25 P CA 0.312 63.509 63.100 0.161 0.000 0.767 25 P CB 0.347 32.107 31.700 0.100 0.000 0.820 26 L N 1.420 122.697 121.223 0.090 0.000 2.436 26 L HA 0.356 4.712 4.340 0.026 0.000 0.268 26 L C 0.464 177.323 176.870 -0.019 0.000 0.974 26 L CA -0.895 53.971 54.840 0.044 0.000 0.826 26 L CB 2.121 44.207 42.059 0.046 0.000 1.291 26 L HN 0.345 nan 8.230 nan 0.000 0.406 27 T N -2.210 112.307 114.554 -0.061 0.000 2.946 27 T HA -0.008 4.358 4.350 0.026 0.000 0.311 27 T C 0.961 175.606 174.700 -0.092 0.000 1.063 27 T CA -0.339 61.717 62.100 -0.073 0.000 1.139 27 T CB 1.134 69.947 68.868 -0.092 0.000 0.994 27 T HN 0.608 nan 8.240 nan 0.000 0.547 28 E N 0.685 120.848 120.200 -0.060 0.000 2.171 28 E HA -0.171 4.195 4.350 0.026 0.000 0.197 28 E C 1.998 178.544 176.600 -0.090 0.000 0.997 28 E CA 1.706 58.072 56.400 -0.056 0.000 0.810 28 E CB -0.199 29.483 29.700 -0.030 0.000 0.738 28 E HN 0.949 nan 8.360 nan 0.000 0.467 29 E N 0.525 120.659 120.200 -0.110 0.000 2.031 29 E HA -0.245 4.121 4.350 0.026 0.000 0.193 29 E C 1.694 178.084 176.600 -0.349 0.000 0.994 29 E CA 1.351 57.660 56.400 -0.151 0.000 0.800 29 E CB 0.025 29.669 29.700 -0.092 0.000 0.752 29 E HN 0.124 nan 8.360 nan 0.000 0.447 30 K N 0.257 120.367 120.400 -0.484 0.000 2.097 30 K HA -0.101 4.235 4.320 0.026 0.000 0.205 30 K C 2.319 178.718 176.600 -0.335 0.000 1.050 30 K CA 1.246 57.145 56.287 -0.647 0.000 0.938 30 K CB -0.168 32.006 32.500 -0.543 0.000 0.718 30 K HN 0.275 nan 8.250 nan 0.000 0.442 31 I N 1.637 122.090 120.570 -0.195 0.000 2.118 31 I HA -0.362 3.824 4.170 0.026 0.000 0.241 31 I C 2.226 178.286 176.117 -0.096 0.000 1.070 31 I CA 1.594 62.831 61.300 -0.105 0.000 1.327 31 I CB -0.285 37.680 38.000 -0.058 0.000 1.034 31 I HN 0.184 nan 8.210 nan 0.000 0.405 32 K N 0.905 121.244 120.400 -0.101 0.000 1.991 32 K HA -0.196 4.140 4.320 0.026 0.000 0.212 32 K C 2.284 178.844 176.600 -0.067 0.000 1.049 32 K CA 1.711 57.960 56.287 -0.063 0.000 0.932 32 K CB -0.462 32.011 32.500 -0.044 0.000 0.717 32 K HN 0.317 nan 8.250 nan 0.000 0.441 33 A N 1.576 124.322 122.820 -0.124 0.000 1.958 33 A HA -0.202 4.133 4.320 0.026 0.000 0.221 33 A C 2.173 179.723 177.584 -0.057 0.000 1.178 33 A CA 1.600 53.591 52.037 -0.077 0.000 0.642 33 A CB -0.795 18.074 19.000 -0.218 0.000 0.816 33 A HN 0.205 nan 8.150 nan 0.000 0.453 34 L N -0.950 120.212 121.223 -0.102 0.000 2.072 34 L HA -0.110 4.246 4.340 0.026 0.000 0.205 34 L C 2.437 179.272 176.870 -0.059 0.000 1.079 34 L CA 0.860 55.649 54.840 -0.085 0.000 0.752 34 L CB -0.516 41.486 42.059 -0.095 0.000 0.906 34 L HN 0.232 nan 8.230 nan 0.000 0.436 35 V N -0.115 119.782 119.914 -0.028 0.000 2.720 35 V HA -0.269 3.867 4.120 0.026 0.000 0.256 35 V C 2.375 178.474 176.094 0.007 0.000 1.082 35 V CA 1.630 63.937 62.300 0.012 0.000 1.101 35 V CB -0.368 31.471 31.823 0.027 0.000 0.693 35 V HN 0.460 nan 8.190 nan 0.000 0.479 36 E N -0.173 120.024 120.200 -0.004 0.000 2.033 36 E HA -0.132 4.234 4.350 0.026 0.000 0.189 36 E C 2.298 178.893 176.600 -0.009 0.000 0.979 36 E CA 0.962 57.365 56.400 0.006 0.000 0.802 36 E CB 0.039 29.750 29.700 0.019 0.000 0.763 36 E HN 0.381 nan 8.360 nan 0.000 0.449 37 I N 1.163 121.718 120.570 -0.025 0.000 2.127 37 I HA -0.314 3.872 4.170 0.026 0.000 0.241 37 I C 2.546 178.611 176.117 -0.088 0.000 1.075 37 I CA 1.041 62.312 61.300 -0.048 0.000 1.334 37 I CB -1.292 36.672 38.000 -0.060 0.000 1.040 37 I HN 0.352 nan 8.210 nan 0.000 0.405 38 C N 0.241 119.460 119.300 -0.135 0.000 2.435 38 C HA -0.107 4.368 4.460 0.026 0.000 0.279 38 C C 2.983 177.879 174.990 -0.156 0.000 1.321 38 C CA 1.080 59.948 59.018 -0.251 0.000 1.752 38 C CB -1.042 26.448 27.740 -0.416 0.000 1.959 38 C HN 0.524 nan 8.230 nan 0.000 0.500 39 T N 0.355 114.893 114.554 -0.026 0.000 2.821 39 T HA -0.156 4.210 4.350 0.026 0.000 0.267 39 T C 1.787 176.507 174.700 0.034 0.000 1.046 39 T CA 1.733 63.866 62.100 0.055 0.000 1.139 39 T CB -0.240 68.663 68.868 0.058 0.000 0.871 39 T HN 0.552 nan 8.240 nan 0.000 0.454 40 E N 1.311 121.515 120.200 0.007 0.000 2.106 40 E HA -0.002 4.364 4.350 0.026 0.000 0.192 40 E C 2.058 178.665 176.600 0.012 0.000 0.984 40 E CA 1.229 57.636 56.400 0.012 0.000 0.806 40 E CB -0.336 29.367 29.700 0.005 0.000 0.750 40 E HN 0.476 nan 8.360 nan 0.000 0.458 41 M N -0.046 119.544 119.600 -0.017 0.000 2.229 41 M HA -0.094 4.402 4.480 0.026 0.000 0.264 41 M C 2.245 178.557 176.300 0.018 0.000 1.063 41 M CA 1.620 56.913 55.300 -0.012 0.000 1.114 41 M CB -0.292 32.267 32.600 -0.070 0.000 1.387 41 M HN 0.183 nan 8.290 nan 0.000 0.420 42 E N 0.910 121.134 120.200 0.039 0.000 2.216 42 E HA -0.152 4.213 4.350 0.026 0.000 0.192 42 E C 1.968 178.610 176.600 0.070 0.000 0.988 42 E CA 0.805 57.264 56.400 0.099 0.000 0.834 42 E CB 0.227 30.058 29.700 0.218 0.000 0.772 42 E HN 0.390 nan 8.360 nan 0.000 0.479 43 K N 0.507 120.939 120.400 0.054 0.000 2.076 43 K HA -0.082 4.254 4.320 0.026 0.000 0.204 43 K C 1.502 178.127 176.600 0.042 0.000 1.051 43 K CA 1.204 57.517 56.287 0.043 0.000 0.949 43 K CB 0.187 32.709 32.500 0.037 0.000 0.726 43 K HN 0.092 nan 8.250 nan 0.000 0.443 44 E N -0.801 119.426 120.200 0.046 0.000 2.511 44 E HA 0.005 4.371 4.350 0.026 0.000 0.196 44 E C 0.728 177.365 176.600 0.063 0.000 1.066 44 E CA 0.416 56.848 56.400 0.054 0.000 0.871 44 E CB 0.280 30.017 29.700 0.062 0.000 0.863 44 E HN 0.573 nan 8.360 nan 0.000 0.520 45 G N 1.725 110.561 108.800 0.059 0.000 2.184 45 G HA2 -0.390 3.586 3.960 0.026 0.000 0.264 45 G HA3 -0.390 3.586 3.960 0.026 0.000 0.264 45 G C 0.925 175.873 174.900 0.081 0.000 0.975 45 G CA 0.799 45.937 45.100 0.063 0.000 0.642 45 G HN 0.286 nan 8.290 nan 0.000 0.536 46 K N -0.154 120.302 120.400 0.093 0.000 2.211 46 K HA 0.249 4.585 4.320 0.026 0.000 0.203 46 K C 1.447 178.106 176.600 0.099 0.000 1.050 46 K CA 1.419 57.787 56.287 0.134 0.000 0.945 46 K CB 0.023 32.619 32.500 0.161 0.000 0.732 46 K HN 0.837 nan 8.250 nan 0.000 0.451 47 I N -4.273 116.314 120.570 0.028 0.000 3.074 47 I HA 0.436 4.622 4.170 0.026 0.000 0.310 47 I C -1.195 174.961 176.117 0.066 0.000 1.153 47 I CA -1.024 60.260 61.300 -0.027 0.000 0.993 47 I CB 2.663 40.575 38.000 -0.147 0.000 1.237 47 I HN -0.364 nan 8.210 nan 0.000 0.443 48 S N 1.697 117.436 115.700 0.064 0.000 2.575 48 S HA 0.382 4.868 4.470 0.026 0.000 0.278 48 S C -0.809 173.740 174.600 -0.085 0.000 1.139 48 S CA -0.827 57.392 58.200 0.032 0.000 0.954 48 S CB 1.819 65.010 63.200 -0.015 0.000 1.054 48 S HN 0.530 nan 8.310 nan 0.000 0.483 49 K N 2.685 122.948 120.400 -0.228 0.000 2.511 49 K HA 0.158 4.494 4.320 0.026 0.000 0.280 49 K C 0.160 176.573 176.600 -0.311 0.000 1.008 49 K CA 0.404 56.380 56.287 -0.517 0.000 1.050 49 K CB 0.022 32.261 32.500 -0.435 0.000 0.889 49 K HN 0.628 nan 8.250 nan 0.000 0.484 50 I N -1.214 119.162 120.570 -0.324 0.000 3.133 50 I HA 0.599 4.785 4.170 0.026 0.000 0.311 50 I C 0.350 176.355 176.117 -0.186 0.000 1.072 50 I CA -1.145 60.029 61.300 -0.210 0.000 1.015 50 I CB 1.676 39.566 38.000 -0.184 0.000 1.233 50 I HN 0.490 nan 8.210 nan 0.000 0.473 51 G N 0.929 109.646 108.800 -0.138 0.000 2.537 51 G HA2 0.489 4.464 3.960 0.026 0.000 0.273 51 G HA3 0.489 4.464 3.960 0.026 0.000 0.273 51 G C -2.177 172.656 174.900 -0.112 0.000 1.189 51 G CA -1.341 43.688 45.100 -0.117 0.000 0.881 51 G HN 0.583 nan 8.290 nan 0.000 0.535 52 P HA 0.016 nan 4.420 nan 0.000 0.244 52 P C 1.095 178.343 177.300 -0.087 0.000 1.211 52 P CA 0.606 63.653 63.100 -0.089 0.000 0.760 52 P CB 0.374 32.028 31.700 -0.076 0.000 0.961 53 E N -0.125 120.022 120.200 -0.088 0.000 2.170 53 E HA -0.090 4.276 4.350 0.026 0.000 0.191 53 E C 0.745 177.278 176.600 -0.111 0.000 0.981 53 E CA 0.048 56.395 56.400 -0.088 0.000 0.830 53 E CB -0.177 29.479 29.700 -0.074 0.000 0.775 53 E HN 0.039 nan 8.360 nan 0.000 0.470 54 N N 1.983 120.617 118.700 -0.110 0.000 2.427 54 N HA -0.006 4.749 4.740 0.026 0.000 0.269 54 N C -1.564 173.838 175.510 -0.179 0.000 1.235 54 N CA -1.026 51.950 53.050 -0.123 0.000 0.934 54 N CB 1.460 39.906 38.487 -0.068 0.000 1.121 54 N HN 0.167 nan 8.380 nan 0.000 0.480 55 P HA -0.049 nan 4.420 nan 0.000 0.224 55 P C -0.175 176.936 177.300 -0.315 0.000 1.157 55 P CA 0.615 63.497 63.100 -0.364 0.000 0.799 55 P CB 0.122 31.528 31.700 -0.490 0.000 0.809 56 Y N 1.274 121.572 120.300 -0.004 0.000 2.597 56 Y HA 0.288 4.854 4.550 0.026 0.000 0.336 56 Y C 1.027 176.936 175.900 0.014 0.000 1.216 56 Y CA 0.257 58.374 58.100 0.028 0.000 1.463 56 Y CB -0.332 38.164 38.460 0.059 0.000 1.303 56 Y HN -0.007 nan 8.280 nan 0.000 0.576 57 N N -0.156 118.656 118.700 0.186 0.000 2.367 57 N HA 0.465 5.221 4.740 0.026 0.000 0.278 57 N C -1.817 173.746 175.510 0.088 0.000 1.117 57 N CA -0.555 52.558 53.050 0.106 0.000 0.867 57 N CB 1.599 40.103 38.487 0.028 0.000 1.649 57 N HN 0.510 nan 8.380 nan 0.000 0.479 58 T N 3.065 117.664 114.554 0.075 0.000 2.824 58 T HA 0.534 4.900 4.350 0.026 0.000 0.282 58 T C -2.775 171.805 174.700 -0.200 0.000 0.993 58 T CA -1.045 61.039 62.100 -0.027 0.000 0.967 58 T CB 1.940 70.832 68.868 0.039 0.000 0.960 58 T HN 0.353 nan 8.240 nan 0.000 0.441 59 P HA 0.318 nan 4.420 nan 0.000 0.271 59 P C -0.824 176.148 177.300 -0.545 0.000 1.216 59 P CA -0.331 62.361 63.100 -0.681 0.000 0.776 59 P CB 1.194 32.091 31.700 -1.340 0.000 0.881 60 V N 5.040 124.691 119.914 -0.439 0.000 2.876 60 V HA 0.812 4.948 4.120 0.026 0.000 0.312 60 V C -1.395 174.686 176.094 -0.022 0.000 1.085 60 V CA -0.787 61.290 62.300 -0.371 0.000 0.945 60 V CB 1.493 33.060 31.823 -0.428 0.000 1.017 60 V HN 0.531 nan 8.190 nan 0.000 0.428 61 F N 3.569 123.579 119.950 0.100 0.000 2.643 61 F HA 0.996 5.539 4.527 0.026 0.000 0.314 61 F C -0.288 175.540 175.800 0.047 0.000 1.096 61 F CA -1.072 57.020 58.000 0.154 0.000 0.953 61 F CB 1.061 40.243 39.000 0.304 0.000 1.345 61 F HN 0.773 nan 8.300 nan 0.000 0.468 62 A N 1.852 124.890 122.820 0.364 0.000 2.312 62 A HA 0.838 5.174 4.320 0.026 0.000 0.326 62 A C -0.910 176.942 177.584 0.447 0.000 1.172 62 A CA -0.688 51.513 52.037 0.273 0.000 0.821 62 A CB 0.473 19.463 19.000 -0.016 0.000 1.166 62 A HN 0.742 nan 8.150 nan 0.000 0.493 63 I N 1.415 122.263 120.570 0.463 0.000 2.608 63 I HA 0.305 4.491 4.170 0.026 0.000 0.295 63 I C -0.166 176.117 176.117 0.277 0.000 1.049 63 I CA -0.650 60.868 61.300 0.363 0.000 1.063 63 I CB 2.399 40.548 38.000 0.247 0.000 1.248 63 I HN 0.618 nan 8.210 nan 0.000 0.424 64 K N 4.843 125.253 120.400 0.016 0.000 2.234 64 K HA 0.352 4.688 4.320 0.026 0.000 0.282 64 K C -0.542 175.966 176.600 -0.153 0.000 1.039 64 K CA -0.858 55.252 56.287 -0.295 0.000 0.928 64 K CB 1.092 33.231 32.500 -0.601 0.000 1.039 64 K HN 0.261 nan 8.250 nan 0.000 0.470 65 K N 2.965 123.278 120.400 -0.145 0.000 2.201 65 K HA 0.094 4.429 4.320 0.026 0.000 0.278 65 K C -0.194 176.342 176.600 -0.107 0.000 1.027 65 K CA -0.344 55.889 56.287 -0.089 0.000 0.909 65 K CB 1.340 33.805 32.500 -0.058 0.000 1.062 65 K HN 0.511 nan 8.250 nan 0.000 0.465 66 K N 2.552 122.904 120.400 -0.079 0.000 2.530 66 K HA -0.206 4.130 4.320 0.026 0.000 0.280 66 K C -0.573 175.984 176.600 -0.072 0.000 1.004 66 K CA 0.861 57.104 56.287 -0.074 0.000 1.071 66 K CB 0.029 32.498 32.500 -0.050 0.000 0.876 66 K HN 0.739 nan 8.250 nan 0.000 0.487 67 D N 2.025 122.379 120.400 -0.076 0.000 4.044 67 D HA -0.199 4.457 4.640 0.026 0.000 0.242 67 D C -1.631 174.624 176.300 -0.074 0.000 1.076 67 D CA 1.684 55.644 54.000 -0.066 0.000 1.171 67 D CB -0.818 39.954 40.800 -0.046 0.000 0.866 67 D HN 0.926 nan 8.370 nan 0.000 0.413 68 S N 0.720 116.364 115.700 -0.092 0.000 2.740 68 S HA 0.114 4.600 4.470 0.026 0.000 0.276 68 S C 0.511 175.025 174.600 -0.144 0.000 0.811 68 S CA -0.145 57.998 58.200 -0.095 0.000 1.076 68 S CB 0.123 63.273 63.200 -0.083 0.000 1.350 68 S HN 0.315 nan 8.310 nan 0.000 0.471 69 T N 1.645 116.130 114.554 -0.115 0.000 3.067 69 T HA 0.178 4.544 4.350 0.026 0.000 0.257 69 T C 0.648 175.237 174.700 -0.185 0.000 1.105 69 T CA 0.723 62.741 62.100 -0.136 0.000 1.104 69 T CB -0.293 68.548 68.868 -0.045 0.000 0.925 69 T HN 0.637 nan 8.240 nan 0.000 0.498 70 K N 0.814 121.145 120.400 -0.114 0.000 2.380 70 K HA 0.194 4.530 4.320 0.026 0.000 0.267 70 K C -0.868 175.644 176.600 -0.147 0.000 0.990 70 K CA -0.020 56.246 56.287 -0.035 0.000 0.946 70 K CB 0.426 32.928 32.500 0.004 0.000 0.937 70 K HN 0.195 nan 8.250 nan 0.000 0.491 71 W N 0.895 122.189 121.300 -0.010 0.000 2.655 71 W HA 0.428 5.104 4.660 0.026 0.000 0.358 71 W C 0.067 176.575 176.519 -0.019 0.000 1.100 71 W CA -0.693 56.648 57.345 -0.007 0.000 1.195 71 W CB 1.004 30.465 29.460 0.001 0.000 1.403 71 W HN 0.396 nan 8.180 nan 0.000 0.589 72 R N 2.403 123.047 120.500 0.240 0.000 2.670 72 R HA 0.443 4.799 4.340 0.026 0.000 0.289 72 R C -0.874 175.482 176.300 0.094 0.000 0.965 72 R CA -0.840 55.323 56.100 0.105 0.000 0.899 72 R CB 1.662 31.992 30.300 0.050 0.000 1.173 72 R HN 0.592 nan 8.270 nan 0.000 0.456 73 K N 3.911 124.309 120.400 -0.005 0.000 2.205 73 K HA 0.264 4.599 4.320 0.026 0.000 0.279 73 K C -1.354 175.181 176.600 -0.109 0.000 1.027 73 K CA -0.514 55.731 56.287 -0.071 0.000 0.932 73 K CB 0.870 33.275 32.500 -0.158 0.000 1.032 73 K HN 0.477 nan 8.250 nan 0.000 0.466 74 L N 5.075 126.199 121.223 -0.166 0.000 2.406 74 L HA 0.374 4.730 4.340 0.026 0.000 0.272 74 L C -1.562 175.005 176.870 -0.506 0.000 0.980 74 L CA -0.657 54.025 54.840 -0.264 0.000 0.831 74 L CB 1.998 43.941 42.059 -0.193 0.000 1.253 74 L HN 0.382 nan 8.230 nan 0.000 0.406 75 V N 2.986 122.636 119.914 -0.439 0.000 2.398 75 V HA 0.346 4.481 4.120 0.026 0.000 0.286 75 V C -0.517 175.210 176.094 -0.611 0.000 1.026 75 V CA -0.645 61.267 62.300 -0.648 0.000 0.868 75 V CB 1.516 32.860 31.823 -0.799 0.000 0.982 75 V HN 0.663 nan 8.190 nan 0.000 0.443 76 D N 3.560 123.620 120.400 -0.566 0.000 2.453 76 D HA 0.252 4.908 4.640 0.026 0.000 0.223 76 D C 0.161 176.332 176.300 -0.215 0.000 1.183 76 D CA -0.133 53.715 54.000 -0.253 0.000 0.933 76 D CB 0.102 40.881 40.800 -0.035 0.000 1.038 76 D HN 0.463 nan 8.370 nan 0.000 0.513 77 F N 2.251 122.242 119.950 0.067 0.000 2.701 77 F HA 0.229 4.771 4.527 0.026 0.000 0.295 77 F C 2.033 177.921 175.800 0.145 0.000 1.165 77 F CA -0.523 57.555 58.000 0.131 0.000 1.399 77 F CB 0.263 39.386 39.000 0.205 0.000 0.996 77 F HN 0.177 nan 8.300 nan 0.000 0.513 78 R N 0.397 121.045 120.500 0.247 0.000 2.082 78 R HA -0.161 4.195 4.340 0.026 0.000 0.234 78 R C 2.031 178.445 176.300 0.189 0.000 1.136 78 R CA 1.609 57.825 56.100 0.193 0.000 0.935 78 R CB -0.300 30.093 30.300 0.154 0.000 0.842 78 R HN 0.229 nan 8.270 nan 0.000 0.430 79 E N 0.886 121.192 120.200 0.176 0.000 2.058 79 E HA -0.212 4.154 4.350 0.026 0.000 0.194 79 E C 2.046 178.756 176.600 0.184 0.000 0.997 79 E CA 0.968 57.461 56.400 0.154 0.000 0.801 79 E CB -0.392 29.387 29.700 0.131 0.000 0.746 79 E HN 0.146 nan 8.360 nan 0.000 0.450 80 L N 1.964 123.347 121.223 0.266 0.000 2.042 80 L HA -0.170 4.186 4.340 0.026 0.000 0.210 80 L C 1.606 178.675 176.870 0.332 0.000 1.076 80 L CA 1.707 56.730 54.840 0.306 0.000 0.749 80 L CB -0.650 41.672 42.059 0.438 0.000 0.893 80 L HN -0.017 nan 8.230 nan 0.000 0.432 81 N N -0.052 118.832 118.700 0.307 0.000 2.166 81 N HA -0.169 4.586 4.740 0.026 0.000 0.186 81 N C 1.734 177.313 175.510 0.115 0.000 1.019 81 N CA 1.344 54.504 53.050 0.182 0.000 0.856 81 N CB -0.170 38.398 38.487 0.135 0.000 0.993 81 N HN 0.456 nan 8.380 nan 0.000 0.426 82 K N 0.437 120.906 120.400 0.116 0.000 2.057 82 K HA 0.028 4.364 4.320 0.026 0.000 0.206 82 K C 1.590 178.228 176.600 0.063 0.000 1.050 82 K CA 0.880 57.212 56.287 0.075 0.000 0.935 82 K CB -0.026 32.519 32.500 0.074 0.000 0.715 82 K HN 0.166 nan 8.250 nan 0.000 0.439 83 R N 0.561 121.111 120.500 0.084 0.000 2.313 83 R HA 0.059 4.415 4.340 0.026 0.000 0.199 83 R C 0.173 176.518 176.300 0.075 0.000 0.958 83 R CA 0.298 56.429 56.100 0.051 0.000 1.047 83 R CB 0.274 30.583 30.300 0.015 0.000 0.955 83 R HN 0.005 nan 8.270 nan 0.000 0.481 84 T N 1.793 116.430 114.554 0.139 0.000 2.875 84 T HA 0.104 4.470 4.350 0.026 0.000 0.284 84 T C 0.073 174.748 174.700 -0.042 0.000 0.995 84 T CA -0.724 61.482 62.100 0.175 0.000 1.060 84 T CB 1.565 70.649 68.868 0.361 0.000 0.967 84 T HN 0.226 nan 8.240 nan 0.000 0.476 85 Q N 2.155 121.844 119.800 -0.185 0.000 2.624 85 Q HA 0.103 4.459 4.340 0.026 0.000 0.256 85 Q C -0.810 174.849 176.000 -0.569 0.000 1.119 85 Q CA -0.173 55.408 55.803 -0.369 0.000 0.995 85 Q CB 0.386 28.841 28.738 -0.472 0.000 1.318 85 Q HN 0.399 nan 8.270 nan 0.000 0.534 86 D N 0.227 120.352 120.400 -0.459 0.000 2.210 86 D HA 0.350 5.006 4.640 0.026 0.000 0.249 86 D C -0.856 175.137 176.300 -0.512 0.000 1.062 86 D CA -0.085 53.708 54.000 -0.344 0.000 0.891 86 D CB 0.618 41.330 40.800 -0.148 0.000 1.186 86 D HN 0.341 nan 8.370 nan 0.000 0.432 87 F N -0.143 119.749 119.950 -0.096 0.000 2.572 87 F HA 0.305 4.847 4.527 0.026 0.000 0.342 87 F C 0.491 176.327 175.800 0.060 0.000 1.064 87 F CA -1.194 56.778 58.000 -0.046 0.000 1.008 87 F CB 0.885 39.800 39.000 -0.141 0.000 1.303 87 F HN 0.252 nan 8.300 nan 0.000 0.492 88 W N 3.778 125.146 121.300 0.114 0.000 2.469 88 W HA 0.107 4.783 4.660 0.026 0.000 0.321 88 W C -0.023 176.514 176.519 0.031 0.000 1.415 88 W CA -0.701 56.668 57.345 0.040 0.000 1.308 88 W CB 0.447 29.920 29.460 0.022 0.000 1.368 88 W HN 0.652 nan 8.180 nan 0.000 0.546 89 E N 3.561 123.299 120.200 -0.770 0.000 3.072 89 E HA -0.064 4.302 4.350 0.026 0.000 0.241 89 E C -0.037 176.231 176.600 -0.554 0.000 0.962 89 E CA -0.184 55.805 56.400 -0.685 0.000 0.955 89 E CB -0.089 29.109 29.700 -0.836 0.000 0.899 89 E HN 0.193 nan 8.360 nan 0.000 0.547 90 V N 3.360 123.109 119.914 -0.275 0.000 2.720 90 V HA -0.139 3.997 4.120 0.026 0.000 0.307 90 V C 1.044 177.047 176.094 -0.152 0.000 1.071 90 V CA 0.008 62.208 62.300 -0.167 0.000 1.199 90 V CB 0.480 32.236 31.823 -0.112 0.000 0.900 90 V HN 0.722 nan 8.190 nan 0.000 0.494 91 Q N 2.734 122.486 119.800 -0.079 0.000 3.251 91 Q HA -0.134 4.222 4.340 0.026 0.000 0.380 91 Q C 0.480 176.487 176.000 0.012 0.000 1.047 91 Q CA 0.495 56.292 55.803 -0.010 0.000 1.231 91 Q CB 0.047 28.835 28.738 0.083 0.000 1.012 91 Q HN 0.631 nan 8.270 nan 0.000 0.438 92 L N 1.885 123.096 121.223 -0.021 0.000 2.200 92 L HA 0.186 4.542 4.340 0.026 0.000 0.200 92 L C 1.397 178.299 176.870 0.053 0.000 1.072 92 L CA 1.256 56.092 54.840 -0.007 0.000 0.787 92 L CB -0.856 41.168 42.059 -0.058 0.000 0.957 92 L HN 0.546 nan 8.230 nan 0.000 0.459 93 G N 1.211 110.050 108.800 0.064 0.000 2.372 93 G HA2 0.562 4.538 3.960 0.026 0.000 0.283 93 G HA3 0.562 4.538 3.960 0.026 0.000 0.283 93 G C -0.401 174.592 174.900 0.155 0.000 1.177 93 G CA -0.330 44.822 45.100 0.088 0.000 0.842 93 G HN 0.247 nan 8.290 nan 0.000 0.503 94 I N 0.365 121.030 120.570 0.159 0.000 2.648 94 I HA 0.685 4.870 4.170 0.026 0.000 0.304 94 I C -2.413 173.798 176.117 0.157 0.000 1.009 94 I CA -2.525 58.924 61.300 0.249 0.000 1.114 94 I CB 2.005 40.153 38.000 0.246 0.000 1.293 94 I HN 0.202 nan 8.210 nan 0.000 0.449 95 P HA 0.208 nan 4.420 nan 0.000 0.274 95 P C -1.197 176.052 177.300 -0.084 0.000 1.237 95 P CA -0.012 63.015 63.100 -0.120 0.000 0.793 95 P CB 0.300 31.751 31.700 -0.415 0.000 0.977 96 H N 1.913 120.797 119.070 -0.309 0.000 2.457 96 H HA 0.215 4.787 4.556 0.027 0.000 0.335 96 H C -1.868 173.089 175.328 -0.619 0.000 1.115 96 H CA -2.193 53.590 56.048 -0.442 0.000 1.219 96 H CB 1.549 31.041 29.762 -0.449 0.000 1.471 96 H HN 0.174 nan 8.280 nan 0.000 0.491 97 P HA -0.187 nan 4.420 nan 0.000 0.218 97 P C 0.971 177.979 177.300 -0.486 0.000 1.154 97 P CA 2.354 64.978 63.100 -0.793 0.000 0.872 97 P CB 0.036 30.890 31.700 -1.411 0.000 0.790 98 A N -0.910 121.623 122.820 -0.479 0.000 2.225 98 A HA 0.025 4.361 4.320 0.026 0.000 0.215 98 A C 2.146 179.886 177.584 0.261 0.000 1.164 98 A CA 1.621 53.661 52.037 0.005 0.000 0.710 98 A CB -1.394 17.665 19.000 0.098 0.000 0.780 98 A HN 0.329 nan 8.150 nan 0.000 0.473 99 G N -0.976 107.795 108.800 -0.049 0.000 3.020 99 G HA2 0.380 4.356 3.960 0.026 0.000 0.217 99 G HA3 0.380 4.356 3.960 0.026 0.000 0.217 99 G C 0.514 175.451 174.900 0.062 0.000 1.144 99 G CA -0.299 44.723 45.100 -0.130 0.000 0.760 99 G HN 0.387 nan 8.290 nan 0.000 0.548 100 L N 0.637 121.888 121.223 0.047 0.000 2.439 100 L HA 0.433 4.789 4.340 0.026 0.000 0.261 100 L C -0.043 176.862 176.870 0.059 0.000 1.153 100 L CA -0.484 54.312 54.840 -0.075 0.000 0.808 100 L CB 0.792 42.618 42.059 -0.388 0.000 1.126 100 L HN 0.096 nan 8.230 nan 0.000 0.460 101 E N 0.833 121.009 120.200 -0.041 0.000 2.191 101 E HA 0.277 4.643 4.350 0.026 0.000 0.274 101 E C -0.989 175.531 176.600 -0.134 0.000 0.948 101 E CA -1.012 55.406 56.400 0.030 0.000 0.802 101 E CB 1.878 31.605 29.700 0.045 0.000 1.137 101 E HN 0.411 nan 8.360 nan 0.000 0.397 102 K N 2.349 122.756 120.400 0.013 0.000 2.414 102 K HA 0.150 4.486 4.320 0.026 0.000 0.272 102 K C -0.238 176.352 176.600 -0.017 0.000 0.993 102 K CA -0.106 56.192 56.287 0.018 0.000 0.964 102 K CB 0.676 33.326 32.500 0.250 0.000 0.925 102 K HN 0.142 nan 8.250 nan 0.000 0.487 103 K N 2.086 122.475 120.400 -0.019 0.000 2.352 103 K HA 0.189 4.524 4.320 0.026 0.000 0.240 103 K C 0.200 176.804 176.600 0.007 0.000 1.017 103 K CA -0.816 55.467 56.287 -0.006 0.000 0.851 103 K CB 1.652 34.144 32.500 -0.013 0.000 1.261 103 K HN 0.640 nan 8.250 nan 0.000 0.451 104 K N 0.172 120.565 120.400 -0.012 0.000 2.128 104 K HA 0.123 4.459 4.320 0.026 0.000 0.202 104 K C -0.029 176.518 176.600 -0.089 0.000 1.050 104 K CA 0.769 57.038 56.287 -0.029 0.000 0.966 104 K CB 0.396 32.883 32.500 -0.022 0.000 0.759 104 K HN 0.397 nan 8.250 nan 0.000 0.454 105 S N -0.055 115.531 115.700 -0.189 0.000 2.536 105 S HA 0.489 4.974 4.470 0.026 0.000 0.287 105 S C -1.449 172.987 174.600 -0.273 0.000 1.101 105 S CA -0.805 57.154 58.200 -0.402 0.000 0.950 105 S CB 2.516 65.085 63.200 -1.051 0.000 1.056 105 S HN -0.053 nan 8.310 nan 0.000 0.481 106 V N 2.425 122.308 119.914 -0.052 0.000 2.623 106 V HA 0.597 4.733 4.120 0.026 0.000 0.304 106 V C -0.510 175.822 176.094 0.396 0.000 1.054 106 V CA -0.510 61.925 62.300 0.224 0.000 0.882 106 V CB 2.224 34.231 31.823 0.307 0.000 1.002 106 V HN 0.888 nan 8.190 nan 0.000 0.424 107 T N 3.677 118.470 114.554 0.399 0.000 2.841 107 T HA 0.574 4.940 4.350 0.026 0.000 0.283 107 T C -0.839 173.875 174.700 0.022 0.000 1.000 107 T CA -0.351 61.939 62.100 0.318 0.000 0.977 107 T CB 1.944 70.992 68.868 0.300 0.000 0.979 107 T HN 0.510 nan 8.240 nan 0.000 0.446 108 V N 5.381 125.165 119.914 -0.218 0.000 2.547 108 V HA 0.747 4.882 4.120 0.026 0.000 0.299 108 V C -1.319 174.576 176.094 -0.331 0.000 1.040 108 V CA -0.707 61.214 62.300 -0.632 0.000 0.913 108 V CB 1.082 32.146 31.823 -1.265 0.000 0.992 108 V HN 0.755 nan 8.190 nan 0.000 0.449 109 L N 5.061 126.096 121.223 -0.314 0.000 2.410 109 L HA 0.587 4.942 4.340 0.026 0.000 0.270 109 L C -1.232 175.552 176.870 -0.142 0.000 0.983 109 L CA -0.713 54.028 54.840 -0.165 0.000 0.822 109 L CB 2.216 44.209 42.059 -0.110 0.000 1.285 109 L HN 0.611 nan 8.230 nan 0.000 0.409 110 D N 1.930 122.277 120.400 -0.089 0.000 2.225 110 D HA 0.349 5.005 4.640 0.026 0.000 0.248 110 D C -0.536 175.735 176.300 -0.048 0.000 1.096 110 D CA -0.210 53.752 54.000 -0.063 0.000 0.863 110 D CB 2.169 42.943 40.800 -0.044 0.000 1.156 110 D HN 0.028 nan 8.370 nan 0.000 0.450 111 V N 2.511 122.397 119.914 -0.046 0.000 2.304 111 V HA 0.522 4.658 4.120 0.026 0.000 0.269 111 V C 0.938 176.950 176.094 -0.137 0.000 1.036 111 V CA -0.721 61.550 62.300 -0.048 0.000 0.840 111 V CB 0.994 32.847 31.823 0.049 0.000 1.036 111 V HN 0.640 nan 8.190 nan 0.000 0.466 112 G N 2.240 110.973 108.800 -0.112 0.000 2.448 112 G HA2 0.493 4.469 3.960 0.026 0.000 0.285 112 G HA3 0.493 4.469 3.960 0.026 0.000 0.285 112 G C 0.044 174.787 174.900 -0.262 0.000 1.176 112 G CA -0.209 44.811 45.100 -0.134 0.000 0.852 112 G HN 0.769 nan 8.290 nan 0.000 0.530 113 D N -0.702 119.424 120.400 -0.456 0.000 2.981 113 D HA -0.244 4.412 4.640 0.026 0.000 0.223 113 D C 1.652 177.218 176.300 -1.223 0.000 1.151 113 D CA 1.034 54.510 54.000 -0.872 0.000 0.827 113 D CB -1.333 39.362 40.800 -0.174 0.000 1.101 113 D HN 0.711 nan 8.370 nan 0.000 0.426 114 A N 0.121 122.155 122.820 -1.309 0.000 2.106 114 A HA -0.268 4.068 4.320 0.026 0.000 0.207 114 A C 1.868 178.966 177.584 -0.810 0.000 1.226 114 A CA 2.127 53.519 52.037 -1.075 0.000 0.783 114 A CB -1.318 16.893 19.000 -1.316 0.000 0.826 114 A HN 0.486 nan 8.150 nan 0.000 0.507 115 Y N -0.564 119.241 120.300 -0.826 0.000 2.128 115 Y HA -0.264 4.302 4.550 0.026 0.000 0.284 115 Y C 2.234 178.113 175.900 -0.035 0.000 1.154 115 Y CA 1.002 58.942 58.100 -0.267 0.000 1.149 115 Y CB -0.714 37.748 38.460 0.003 0.000 0.976 115 Y HN 0.486 nan 8.280 nan 0.000 0.505 116 F N 0.308 120.325 119.950 0.112 0.000 2.549 116 F HA -0.115 4.428 4.527 0.026 0.000 0.295 116 F C 1.598 177.462 175.800 0.106 0.000 1.124 116 F CA 0.426 58.492 58.000 0.110 0.000 1.482 116 F CB -1.672 37.373 39.000 0.076 0.000 1.108 116 F HN -0.025 nan 8.300 nan 0.000 0.602 117 S N -1.903 113.840 115.700 0.071 0.000 2.749 117 S HA 0.493 4.979 4.470 0.026 0.000 0.246 117 S C -0.267 174.410 174.600 0.128 0.000 1.023 117 S CA -0.380 57.873 58.200 0.089 0.000 1.012 117 S CB -0.367 62.849 63.200 0.027 0.000 0.942 117 S HN -0.033 nan 8.310 nan 0.000 0.531 118 V N 2.773 122.773 119.914 0.143 0.000 2.483 118 V HA 0.504 4.640 4.120 0.026 0.000 0.297 118 V C -2.717 173.447 176.094 0.117 0.000 1.027 118 V CA -2.178 60.205 62.300 0.138 0.000 0.855 118 V CB 1.627 33.545 31.823 0.158 0.000 0.995 118 V HN 0.119 nan 8.190 nan 0.000 0.424 119 P HA 0.060 nan 4.420 nan 0.000 0.266 119 P C -0.835 176.504 177.300 0.066 0.000 1.186 119 P CA 0.040 63.193 63.100 0.089 0.000 0.767 119 P CB 0.486 32.237 31.700 0.085 0.000 0.820 120 L N 2.307 123.563 121.223 0.055 0.000 2.346 120 L HA 0.457 4.813 4.340 0.026 0.000 0.274 120 L C -0.448 176.449 176.870 0.046 0.000 1.007 120 L CA -0.921 53.931 54.840 0.021 0.000 0.818 120 L CB 1.428 43.473 42.059 -0.023 0.000 1.284 120 L HN 0.177 nan 8.230 nan 0.000 0.424 121 D N 2.653 123.086 120.400 0.056 0.000 2.570 121 D HA -0.087 4.569 4.640 0.026 0.000 0.243 121 D C 1.094 177.456 176.300 0.104 0.000 1.171 121 D CA 0.885 54.938 54.000 0.088 0.000 0.879 121 D CB 0.739 41.605 40.800 0.109 0.000 1.143 121 D HN 0.745 nan 8.370 nan 0.000 0.511 122 E N 2.136 122.379 120.200 0.071 0.000 2.169 122 E HA -0.264 4.102 4.350 0.026 0.000 0.202 122 E C 0.784 177.407 176.600 0.037 0.000 1.016 122 E CA 1.603 58.031 56.400 0.047 0.000 0.817 122 E CB 0.190 29.911 29.700 0.035 0.000 0.736 122 E HN 0.589 nan 8.360 nan 0.000 0.462 123 D N -1.189 119.259 120.400 0.079 0.000 2.347 123 D HA -0.077 4.579 4.640 0.026 0.000 0.215 123 D C 1.104 177.459 176.300 0.091 0.000 0.976 123 D CA 0.460 54.502 54.000 0.070 0.000 0.884 123 D CB -0.014 40.862 40.800 0.127 0.000 0.915 123 D HN 0.150 nan 8.370 nan 0.000 0.526 124 F N 0.983 120.929 119.950 -0.008 0.000 2.582 124 F HA 0.169 4.712 4.527 0.026 0.000 0.290 124 F C 1.954 177.693 175.800 -0.102 0.000 1.115 124 F CA 0.191 58.223 58.000 0.054 0.000 1.445 124 F CB 0.235 39.265 39.000 0.050 0.000 1.126 124 F HN -0.263 nan 8.300 nan 0.000 0.574 125 R N 0.937 121.410 120.500 -0.044 0.000 2.154 125 R HA -0.232 4.124 4.340 0.026 0.000 0.248 125 R C 2.093 178.266 176.300 -0.212 0.000 1.155 125 R CA 1.894 57.940 56.100 -0.092 0.000 0.979 125 R CB -0.578 29.705 30.300 -0.028 0.000 0.869 125 R HN 0.375 nan 8.270 nan 0.000 0.452 126 K N -0.425 119.744 120.400 -0.385 0.000 2.362 126 K HA -0.146 4.190 4.320 0.026 0.000 0.200 126 K C 0.804 177.079 176.600 -0.542 0.000 1.046 126 K CA 1.349 57.373 56.287 -0.439 0.000 0.952 126 K CB -0.025 32.170 32.500 -0.509 0.000 0.753 126 K HN 0.224 nan 8.250 nan 0.000 0.466 127 Y N 1.987 122.015 120.300 -0.454 0.000 2.503 127 Y HA 0.014 4.579 4.550 0.026 0.000 0.278 127 Y C 2.318 178.073 175.900 -0.242 0.000 1.111 127 Y CA 0.945 58.706 58.100 -0.565 0.000 1.270 127 Y CB -0.119 37.737 38.460 -1.007 0.000 1.063 127 Y HN 0.256 nan 8.280 nan 0.000 0.548 128 T N -1.676 112.844 114.554 -0.057 0.000 3.160 128 T HA 0.272 4.638 4.350 0.026 0.000 0.257 128 T C 0.981 175.907 174.700 0.376 0.000 1.147 128 T CA 0.168 62.394 62.100 0.210 0.000 1.064 128 T CB -0.750 68.244 68.868 0.210 0.000 0.949 128 T HN 0.212 nan 8.240 nan 0.000 0.526 129 A N 1.885 124.803 122.820 0.163 0.000 2.567 129 A HA 0.488 4.824 4.320 0.026 0.000 0.240 129 A C 0.013 177.694 177.584 0.163 0.000 1.053 129 A CA -0.386 51.686 52.037 0.058 0.000 0.755 129 A CB -0.706 18.314 19.000 0.034 0.000 0.978 129 A HN 0.737 nan 8.150 nan 0.000 0.507 130 F N -0.215 119.782 119.950 0.078 0.000 2.613 130 F HA 0.819 5.362 4.527 0.026 0.000 0.314 130 F C -0.284 175.530 175.800 0.024 0.000 1.075 130 F CA -0.942 57.064 58.000 0.010 0.000 0.945 130 F CB 1.327 40.306 39.000 -0.034 0.000 1.310 130 F HN 0.297 nan 8.300 nan 0.000 0.467 131 T N 3.554 118.258 114.554 0.251 0.000 2.841 131 T HA 0.540 4.906 4.350 0.026 0.000 0.283 131 T C -0.733 174.088 174.700 0.203 0.000 1.000 131 T CA -0.428 61.768 62.100 0.159 0.000 0.977 131 T CB 1.515 70.407 68.868 0.040 0.000 0.979 131 T HN 0.475 nan 8.240 nan 0.000 0.446 132 I N 4.653 125.354 120.570 0.218 0.000 2.337 132 I HA 0.297 4.483 4.170 0.026 0.000 0.285 132 I C -2.337 173.832 176.117 0.086 0.000 1.041 132 I CA -3.068 58.328 61.300 0.160 0.000 1.199 132 I CB 0.694 38.826 38.000 0.219 0.000 1.370 132 I HN 0.277 nan 8.210 nan 0.000 0.470 133 P HA 0.012 nan 4.420 nan 0.000 0.264 133 P C 0.049 177.362 177.300 0.021 0.000 1.193 133 P CA 0.246 63.363 63.100 0.027 0.000 0.763 133 P CB 0.460 32.174 31.700 0.024 0.000 0.810 134 S N 2.738 118.446 115.700 0.013 0.000 2.617 134 S HA 0.242 4.728 4.470 0.026 0.000 0.269 134 S C 1.427 176.028 174.600 0.002 0.000 1.292 134 S CA -0.607 57.597 58.200 0.007 0.000 1.010 134 S CB 0.316 63.517 63.200 0.002 0.000 0.944 134 S HN 0.506 nan 8.310 nan 0.000 0.536 135 I N -1.140 119.429 120.570 -0.002 0.000 2.500 135 I HA 0.004 4.190 4.170 0.026 0.000 0.252 135 I C 0.106 176.222 176.117 -0.003 0.000 1.142 135 I CA -0.011 61.286 61.300 -0.004 0.000 1.451 135 I CB -0.632 37.363 38.000 -0.007 0.000 1.093 135 I HN 0.480 nan 8.210 nan 0.000 0.430 136 N N 3.555 122.253 118.700 -0.003 0.000 2.513 136 N HA 0.032 4.788 4.740 0.026 0.000 0.268 136 N C 0.019 175.527 175.510 -0.003 0.000 1.180 136 N CA -0.081 52.967 53.050 -0.003 0.000 0.948 136 N CB 0.441 38.925 38.487 -0.005 0.000 1.083 136 N HN 0.354 nan 8.380 nan 0.000 0.455 137 N N 1.971 120.669 118.700 -0.003 0.000 2.171 137 N HA -0.116 4.640 4.740 0.026 0.000 0.184 137 N C 0.946 176.454 175.510 -0.005 0.000 1.021 137 N CA 1.108 54.157 53.050 -0.002 0.000 0.854 137 N CB 0.125 38.611 38.487 -0.002 0.000 0.994 137 N HN 0.636 nan 8.380 nan 0.000 0.426 138 E N 0.264 120.460 120.200 -0.006 0.000 2.152 138 E HA -0.006 4.360 4.350 0.026 0.000 0.192 138 E C 0.144 176.738 176.600 -0.011 0.000 0.983 138 E CA 0.588 56.983 56.400 -0.008 0.000 0.818 138 E CB 0.065 29.760 29.700 -0.008 0.000 0.758 138 E HN 0.188 nan 8.360 nan 0.000 0.467 139 T N 2.972 117.520 114.554 -0.010 0.000 2.884 139 T HA 0.209 4.575 4.350 0.026 0.000 0.298 139 T C -2.331 172.360 174.700 -0.014 0.000 0.998 139 T CA -1.298 60.794 62.100 -0.013 0.000 1.124 139 T CB 1.162 70.023 68.868 -0.012 0.000 0.931 139 T HN -0.105 nan 8.240 nan 0.000 0.531 140 P HA 0.376 nan 4.420 nan 0.000 0.282 140 P C 0.178 177.464 177.300 -0.022 0.000 1.249 140 P CA -0.406 62.680 63.100 -0.023 0.000 0.806 140 P CB 0.664 32.344 31.700 -0.033 0.000 0.984 141 G N 2.498 111.289 108.800 -0.015 0.000 2.503 141 G HA2 0.440 4.416 3.960 0.026 0.000 0.257 141 G HA3 0.440 4.416 3.960 0.026 0.000 0.257 141 G C 0.100 174.989 174.900 -0.018 0.000 1.214 141 G CA -0.730 44.369 45.100 -0.002 0.000 0.839 141 G HN 0.558 nan 8.290 nan 0.000 0.559 142 I N -0.944 119.624 120.570 -0.004 0.000 2.575 142 I HA 0.483 4.668 4.170 0.026 0.000 0.285 142 I C 0.117 176.191 176.117 -0.073 0.000 1.085 142 I CA -0.570 60.683 61.300 -0.078 0.000 1.403 142 I CB 0.787 38.727 38.000 -0.099 0.000 1.409 142 I HN 0.235 nan 8.210 nan 0.000 0.557 143 R N 4.318 124.673 120.500 -0.241 0.000 2.562 143 R HA 0.636 4.992 4.340 0.026 0.000 0.298 143 R C -1.507 174.507 176.300 -0.477 0.000 0.961 143 R CA -0.547 55.407 56.100 -0.243 0.000 0.881 143 R CB 1.841 32.026 30.300 -0.191 0.000 1.159 143 R HN 0.555 nan 8.270 nan 0.000 0.450 144 Y N 0.146 120.044 120.300 -0.669 0.000 2.662 144 Y HA 0.368 4.934 4.550 0.026 0.000 0.335 144 Y C -0.072 175.335 175.900 -0.822 0.000 1.066 144 Y CA -0.934 56.706 58.100 -0.767 0.000 1.116 144 Y CB 1.846 39.720 38.460 -0.977 0.000 1.308 144 Y HN 0.484 nan 8.280 nan 0.000 0.502 145 Q N -0.759 118.833 119.800 -0.347 0.000 2.511 145 Q HA 0.527 4.883 4.340 0.026 0.000 0.289 145 Q C -2.177 173.758 176.000 -0.108 0.000 1.021 145 Q CA -1.090 54.600 55.803 -0.187 0.000 0.785 145 Q CB 2.064 30.739 28.738 -0.105 0.000 1.472 145 Q HN 0.611 nan 8.270 nan 0.000 0.411 146 Y N 0.877 121.209 120.300 0.053 0.000 2.307 146 Y HA 0.302 4.868 4.550 0.026 0.000 0.324 146 Y C 0.803 176.718 175.900 0.024 0.000 1.238 146 Y CA 0.072 58.218 58.100 0.077 0.000 1.280 146 Y CB 1.109 39.608 38.460 0.064 0.000 1.248 146 Y HN 0.727 nan 8.280 nan 0.000 0.508 147 N N 0.221 119.060 118.700 0.233 0.000 2.193 147 N HA 0.098 4.854 4.740 0.026 0.000 0.210 147 N C -0.665 174.936 175.510 0.151 0.000 1.215 147 N CA 0.410 53.544 53.050 0.140 0.000 0.901 147 N CB 1.118 39.666 38.487 0.102 0.000 1.060 147 N HN 0.370 nan 8.380 nan 0.000 0.508 148 V N -1.987 118.059 119.914 0.221 0.000 3.155 148 V HA 0.555 4.691 4.120 0.026 0.000 0.313 148 V C 0.029 176.184 176.094 0.102 0.000 1.162 148 V CA -1.099 61.307 62.300 0.176 0.000 1.048 148 V CB 1.573 33.533 31.823 0.229 0.000 1.092 148 V HN -0.142 nan 8.190 nan 0.000 0.447 149 L N 3.509 124.774 121.223 0.070 0.000 2.534 149 L HA 0.317 4.673 4.340 0.026 0.000 0.271 149 L C -2.042 174.811 176.870 -0.029 0.000 1.178 149 L CA -1.066 53.761 54.840 -0.022 0.000 0.907 149 L CB 0.567 42.618 42.059 -0.013 0.000 1.164 149 L HN 0.562 nan 8.230 nan 0.000 0.482 150 P HA 0.096 nan 4.420 nan 0.000 0.284 150 P C -1.020 176.293 177.300 0.022 0.000 1.253 150 P CA -0.728 62.103 63.100 -0.448 0.000 0.800 150 P CB 1.245 32.242 31.700 -1.172 0.000 0.961 151 Q N 1.436 121.349 119.800 0.187 0.000 2.297 151 Q HA 0.414 4.770 4.340 0.026 0.000 0.267 151 Q C 1.201 177.387 176.000 0.309 0.000 1.006 151 Q CA 1.478 57.478 55.803 0.329 0.000 0.896 151 Q CB -0.432 28.404 28.738 0.163 0.000 1.186 151 Q HN 0.843 nan 8.270 nan 0.000 0.392 152 G N 2.819 111.802 108.800 0.305 0.000 2.195 152 G HA2 -0.262 3.714 3.960 0.026 0.000 0.224 152 G HA3 -0.262 3.714 3.960 0.026 0.000 0.224 152 G C -0.560 174.536 174.900 0.327 0.000 0.990 152 G CA -0.110 45.174 45.100 0.306 0.000 0.639 152 G HN 0.615 nan 8.290 nan 0.000 0.514 153 W N 1.936 123.205 121.300 -0.052 0.000 2.313 153 W HA 0.666 5.342 4.660 0.027 0.000 0.328 153 W C 1.348 177.757 176.519 -0.184 0.000 1.197 153 W CA -0.394 56.810 57.345 -0.235 0.000 1.235 153 W CB 1.017 30.162 29.460 -0.525 0.000 1.158 153 W HN 0.051 nan 8.180 nan 0.000 0.578 154 K N 2.187 122.026 120.400 -0.935 0.000 2.001 154 K HA -0.157 4.179 4.320 0.026 0.000 0.214 154 K C 1.740 177.644 176.600 -1.160 0.000 1.050 154 K CA 2.084 57.860 56.287 -0.853 0.000 0.934 154 K CB -0.793 31.334 32.500 -0.622 0.000 0.718 154 K HN 0.728 nan 8.250 nan 0.000 0.443 155 G N -0.438 106.998 108.800 -2.274 0.000 2.848 155 G HA2 -0.059 3.916 3.960 0.026 0.000 0.208 155 G HA3 -0.059 3.916 3.960 0.026 0.000 0.208 155 G C 1.074 175.268 174.900 -1.176 0.000 1.152 155 G CA 0.212 43.865 45.100 -2.411 0.000 0.789 155 G HN 0.246 nan 8.290 nan 0.000 0.531 156 S N 1.694 116.946 115.700 -0.748 0.000 2.338 156 S HA -0.056 4.429 4.470 0.026 0.000 0.218 156 S C 0.115 174.294 174.600 -0.702 0.000 1.032 156 S CA 1.167 58.957 58.200 -0.684 0.000 0.999 156 S CB -0.788 61.851 63.200 -0.934 0.000 0.905 156 S HN 0.243 nan 8.310 nan 0.000 0.439 157 P HA -0.143 nan 4.420 nan 0.000 0.216 157 P C 1.412 178.646 177.300 -0.110 0.000 1.157 157 P CA 1.762 64.766 63.100 -0.160 0.000 0.880 157 P CB -0.106 31.531 31.700 -0.105 0.000 0.791 158 A N -1.147 121.529 122.820 -0.240 0.000 1.897 158 A HA -0.119 4.216 4.320 0.026 0.000 0.215 158 A C 2.187 179.687 177.584 -0.141 0.000 1.181 158 A CA 1.290 53.225 52.037 -0.170 0.000 0.620 158 A CB -1.477 17.414 19.000 -0.182 0.000 0.821 158 A HN 0.107 nan 8.150 nan 0.000 0.443 159 I N -1.569 118.867 120.570 -0.224 0.000 2.546 159 I HA -0.165 4.020 4.170 0.026 0.000 0.255 159 I C 2.288 178.381 176.117 -0.040 0.000 1.163 159 I CA 1.098 62.322 61.300 -0.127 0.000 1.457 159 I CB -0.253 37.663 38.000 -0.141 0.000 1.092 159 I HN 0.520 nan 8.210 nan 0.000 0.434 160 F N 1.546 121.384 119.950 -0.187 0.000 2.098 160 F HA -0.262 4.281 4.527 0.026 0.000 0.294 160 F C 2.708 178.462 175.800 -0.077 0.000 1.107 160 F CA 1.617 59.560 58.000 -0.096 0.000 1.234 160 F CB -0.160 38.842 39.000 0.003 0.000 1.002 160 F HN -0.058 nan 8.300 nan 0.000 0.472 161 Q N 0.090 119.743 119.800 -0.245 0.000 2.096 161 Q HA -0.259 4.097 4.340 0.026 0.000 0.204 161 Q C 2.419 178.246 176.000 -0.289 0.000 0.982 161 Q CA 2.082 57.670 55.803 -0.359 0.000 0.850 161 Q CB -0.365 28.282 28.738 -0.151 0.000 0.901 161 Q HN 0.521 nan 8.270 nan 0.000 0.422 162 S N -0.565 115.033 115.700 -0.169 0.000 2.359 162 S HA -0.211 4.275 4.470 0.026 0.000 0.223 162 S C 2.020 176.515 174.600 -0.176 0.000 1.039 162 S CA 1.941 60.069 58.200 -0.121 0.000 1.042 162 S CB -0.437 62.726 63.200 -0.061 0.000 0.915 162 S HN 0.493 nan 8.310 nan 0.000 0.439 163 S N 1.364 116.941 115.700 -0.204 0.000 2.348 163 S HA -0.121 4.365 4.470 0.026 0.000 0.221 163 S C 1.875 176.269 174.600 -0.343 0.000 1.033 163 S CA 1.722 59.782 58.200 -0.233 0.000 1.010 163 S CB -0.626 62.476 63.200 -0.164 0.000 0.891 163 S HN 0.602 nan 8.310 nan 0.000 0.442 164 M N 2.174 121.486 119.600 -0.479 0.000 2.089 164 M HA -0.155 4.341 4.480 0.026 0.000 0.257 164 M C 1.979 178.078 176.300 -0.336 0.000 1.071 164 M CA 1.873 56.875 55.300 -0.496 0.000 1.096 164 M CB -1.582 30.587 32.600 -0.718 0.000 1.330 164 M HN 0.235 nan 8.290 nan 0.000 0.403 165 T N 0.593 114.980 114.554 -0.279 0.000 2.759 165 T HA -0.173 4.193 4.350 0.026 0.000 0.269 165 T C 1.825 176.430 174.700 -0.158 0.000 1.042 165 T CA 1.796 63.786 62.100 -0.182 0.000 1.140 165 T CB -0.218 68.570 68.868 -0.135 0.000 0.864 165 T HN 0.472 nan 8.240 nan 0.000 0.455 166 K N 0.471 120.758 120.400 -0.187 0.000 2.057 166 K HA 0.079 4.415 4.320 0.026 0.000 0.206 166 K C 2.260 178.728 176.600 -0.221 0.000 1.050 166 K CA 1.027 57.211 56.287 -0.172 0.000 0.935 166 K CB -0.283 32.109 32.500 -0.180 0.000 0.715 166 K HN 0.325 nan 8.250 nan 0.000 0.439 167 I N 1.303 121.651 120.570 -0.371 0.000 2.264 167 I HA -0.280 3.906 4.170 0.026 0.000 0.248 167 I C 2.011 178.070 176.117 -0.097 0.000 1.111 167 I CA 1.264 62.267 61.300 -0.495 0.000 1.382 167 I CB -0.196 37.373 38.000 -0.719 0.000 1.060 167 I HN 0.144 nan 8.210 nan 0.000 0.418 168 L N -0.223 120.938 121.223 -0.103 0.000 2.395 168 L HA -0.078 4.278 4.340 0.026 0.000 0.218 168 L C 2.424 179.312 176.870 0.030 0.000 1.130 168 L CA 0.277 55.102 54.840 -0.025 0.000 0.826 168 L CB -0.510 41.502 42.059 -0.079 0.000 0.941 168 L HN 0.183 nan 8.230 nan 0.000 0.451 169 E N 0.953 121.157 120.200 0.006 0.000 2.037 169 E HA -0.227 4.139 4.350 0.026 0.000 0.214 169 E C -0.409 176.225 176.600 0.056 0.000 1.041 169 E CA 2.169 58.583 56.400 0.022 0.000 0.872 169 E CB -1.533 28.171 29.700 0.008 0.000 0.785 169 E HN 0.314 nan 8.360 nan 0.000 0.476 170 P HA -0.218 nan 4.420 nan 0.000 0.213 170 P C 1.793 179.119 177.300 0.044 0.000 1.176 170 P CA 1.523 64.680 63.100 0.095 0.000 0.919 170 P CB -0.546 31.272 31.700 0.198 0.000 0.791 171 F N 1.083 120.932 119.950 -0.168 0.000 2.111 171 F HA -0.249 4.294 4.527 0.026 0.000 0.300 171 F C 2.589 178.310 175.800 -0.132 0.000 1.088 171 F CA 1.872 59.719 58.000 -0.255 0.000 1.243 171 F CB -0.382 38.332 39.000 -0.476 0.000 0.996 171 F HN -0.215 nan 8.300 nan 0.000 0.483 172 R N 0.094 120.668 120.500 0.123 0.000 2.092 172 R HA -0.129 4.227 4.340 0.026 0.000 0.231 172 R C 2.159 178.443 176.300 -0.026 0.000 1.119 172 R CA 1.530 57.669 56.100 0.065 0.000 0.970 172 R CB -0.365 29.973 30.300 0.063 0.000 0.864 172 R HN 0.345 nan 8.270 nan 0.000 0.440 173 K N 0.923 121.305 120.400 -0.030 0.000 2.001 173 K HA -0.157 4.179 4.320 0.026 0.000 0.208 173 K C 2.144 178.693 176.600 -0.085 0.000 1.048 173 K CA 1.363 57.626 56.287 -0.041 0.000 0.932 173 K CB -0.099 32.390 32.500 -0.018 0.000 0.715 173 K HN 0.220 nan 8.250 nan 0.000 0.437 174 Q N 0.425 120.143 119.800 -0.136 0.000 2.291 174 Q HA -0.044 4.311 4.340 0.026 0.000 0.206 174 Q C 0.036 175.892 176.000 -0.239 0.000 0.976 174 Q CA 0.688 56.382 55.803 -0.182 0.000 0.875 174 Q CB 0.105 28.705 28.738 -0.230 0.000 0.927 174 Q HN 0.249 nan 8.270 nan 0.000 0.450 175 N N 0.435 118.966 118.700 -0.282 0.000 2.844 175 N HA 0.122 4.878 4.740 0.026 0.000 0.268 175 N C -2.255 173.188 175.510 -0.113 0.000 1.574 175 N CA -0.881 52.018 53.050 -0.252 0.000 0.838 175 N CB 1.261 39.475 38.487 -0.456 0.000 1.177 175 N HN 0.103 nan 8.380 nan 0.000 0.495 176 P HA -0.088 nan 4.420 nan 0.000 0.226 176 P C 0.406 177.700 177.300 -0.010 0.000 1.153 176 P CA 1.024 64.106 63.100 -0.029 0.000 0.777 176 P CB 0.325 32.009 31.700 -0.026 0.000 0.794 177 D N -0.605 119.785 120.400 -0.017 0.000 2.349 177 D HA 0.013 4.669 4.640 0.026 0.000 0.224 177 D C 0.765 177.083 176.300 0.030 0.000 1.029 177 D CA 0.047 54.049 54.000 0.004 0.000 0.879 177 D CB -0.489 40.310 40.800 -0.002 0.000 0.906 177 D HN 0.255 nan 8.370 nan 0.000 0.528 178 I N 0.782 121.374 120.570 0.035 0.000 2.404 178 I HA 0.236 4.421 4.170 0.026 0.000 0.293 178 I C -0.617 175.552 176.117 0.086 0.000 0.992 178 I CA -1.134 60.215 61.300 0.082 0.000 1.149 178 I CB 2.585 40.657 38.000 0.119 0.000 1.315 178 I HN -0.303 nan 8.210 nan 0.000 0.446 179 V N 7.554 127.522 119.914 0.090 0.000 2.435 179 V HA 0.479 4.615 4.120 0.026 0.000 0.290 179 V C -0.080 176.071 176.094 0.096 0.000 1.030 179 V CA -0.409 61.938 62.300 0.077 0.000 0.881 179 V CB 1.790 33.642 31.823 0.049 0.000 0.983 179 V HN 0.451 nan 8.190 nan 0.000 0.445 180 I N 5.206 125.831 120.570 0.091 0.000 2.447 180 I HA 0.391 4.577 4.170 0.026 0.000 0.287 180 I C -1.272 174.913 176.117 0.113 0.000 1.023 180 I CA -0.680 60.676 61.300 0.093 0.000 1.083 180 I CB 1.768 39.798 38.000 0.050 0.000 1.245 180 I HN 0.630 nan 8.210 nan 0.000 0.434 181 Y N 6.440 126.748 120.300 0.012 0.000 2.331 181 Y HA 0.443 5.010 4.550 0.027 0.000 0.338 181 Y C -0.555 175.386 175.900 0.069 0.000 0.992 181 Y CA -0.495 57.601 58.100 -0.007 0.000 1.121 181 Y CB 1.142 39.529 38.460 -0.122 0.000 1.184 181 Y HN 0.505 nan 8.280 nan 0.000 0.469 182 Q N 5.924 125.382 119.800 -0.571 0.000 2.257 182 Q HA 0.284 4.640 4.340 0.026 0.000 0.255 182 Q C -1.865 173.805 176.000 -0.550 0.000 0.920 182 Q CA -0.885 54.680 55.803 -0.396 0.000 0.927 182 Q CB 2.250 30.825 28.738 -0.273 0.000 1.229 182 Q HN 0.741 nan 8.270 nan 0.000 0.433 183 Y N 4.183 124.321 120.300 -0.269 0.000 2.344 183 Y HA 0.262 4.828 4.550 0.027 0.000 0.328 183 Y C 0.085 176.059 175.900 0.124 0.000 1.067 183 Y CA -0.515 57.573 58.100 -0.020 0.000 1.247 183 Y CB 0.402 39.071 38.460 0.349 0.000 1.113 183 Y HN 0.946 nan 8.280 nan 0.000 0.465 184 M N 1.302 120.737 119.600 -0.276 0.000 7.319 184 M HA -0.421 4.075 4.480 0.026 0.000 0.304 184 M C 0.044 176.393 176.300 0.082 0.000 0.480 184 M CA 2.381 57.583 55.300 -0.164 0.000 1.311 184 M CB -0.923 31.445 32.600 -0.387 0.000 0.421 184 M HN 0.570 nan 8.290 nan 0.000 0.665 185 D N 0.731 121.141 120.400 0.015 0.000 2.349 185 D HA 0.194 4.849 4.640 0.026 0.000 0.214 185 D C -0.388 175.939 176.300 0.044 0.000 1.063 185 D CA 0.420 54.445 54.000 0.042 0.000 0.847 185 D CB 0.069 40.797 40.800 -0.119 0.000 0.933 185 D HN 0.268 nan 8.370 nan 0.000 0.513 186 D N 0.114 120.557 120.400 0.072 0.000 2.332 186 D HA 0.428 5.084 4.640 0.026 0.000 0.252 186 D C -0.470 175.837 176.300 0.013 0.000 1.050 186 D CA -0.453 53.559 54.000 0.020 0.000 0.970 186 D CB 2.150 43.004 40.800 0.091 0.000 1.141 186 D HN -0.150 nan 8.370 nan 0.000 0.485 187 L N 1.478 122.613 121.223 -0.146 0.000 2.505 187 L HA 0.291 4.647 4.340 0.026 0.000 0.266 187 L C -1.730 175.018 176.870 -0.203 0.000 0.954 187 L CA -0.542 54.251 54.840 -0.079 0.000 0.852 187 L CB 1.417 43.422 42.059 -0.092 0.000 1.282 187 L HN 0.250 nan 8.230 nan 0.000 0.403 188 Y N 3.615 123.900 120.300 -0.024 0.000 2.341 188 Y HA 0.717 5.283 4.550 0.027 0.000 0.337 188 Y C -0.205 175.700 175.900 0.008 0.000 1.014 188 Y CA -0.877 57.195 58.100 -0.048 0.000 1.111 188 Y CB 1.974 40.391 38.460 -0.071 0.000 1.194 188 Y HN 0.219 nan 8.280 nan 0.000 0.462 189 V N 2.887 122.893 119.914 0.153 0.000 2.447 189 V HA 0.765 4.901 4.120 0.026 0.000 0.292 189 V C 0.100 176.341 176.094 0.244 0.000 1.021 189 V CA -0.828 61.564 62.300 0.153 0.000 0.850 189 V CB 1.371 33.242 31.823 0.080 0.000 1.005 189 V HN 0.928 nan 8.190 nan 0.000 0.426 190 G N 2.614 111.537 108.800 0.206 0.000 2.453 190 G HA2 0.845 4.821 3.960 0.026 0.000 0.323 190 G HA3 0.845 4.821 3.960 0.026 0.000 0.323 190 G C -0.542 174.482 174.900 0.208 0.000 1.198 190 G CA -0.159 45.069 45.100 0.214 0.000 0.959 190 G HN 1.063 nan 8.290 nan 0.000 0.482 191 S N -0.822 115.011 115.700 0.221 0.000 2.615 191 S HA 0.479 4.965 4.470 0.026 0.000 0.269 191 S C -0.977 173.695 174.600 0.120 0.000 1.161 191 S CA -0.754 57.559 58.200 0.188 0.000 0.817 191 S CB 2.199 65.565 63.200 0.276 0.000 1.131 191 S HN 0.354 nan 8.310 nan 0.000 0.467 192 D N 0.691 121.143 120.400 0.087 0.000 2.440 192 D HA 0.298 4.954 4.640 0.026 0.000 0.216 192 D C 0.306 176.640 176.300 0.058 0.000 1.150 192 D CA 0.014 54.045 54.000 0.051 0.000 0.832 192 D CB 0.204 41.023 40.800 0.032 0.000 0.992 192 D HN 0.438 nan 8.370 nan 0.000 0.502 193 L N 1.111 122.392 121.223 0.098 0.000 2.476 193 L HA 0.050 4.406 4.340 0.026 0.000 0.264 193 L C 1.121 178.043 176.870 0.087 0.000 1.224 193 L CA -0.203 54.693 54.840 0.093 0.000 0.821 193 L CB 0.420 42.552 42.059 0.121 0.000 1.101 193 L HN -0.223 nan 8.230 nan 0.000 0.488 194 E N 0.939 121.180 120.200 0.068 0.000 2.398 194 E HA 0.067 4.432 4.350 0.026 0.000 0.263 194 E C 1.275 177.925 176.600 0.082 0.000 1.046 194 E CA 0.038 56.471 56.400 0.056 0.000 0.908 194 E CB 0.748 30.472 29.700 0.040 0.000 0.963 194 E HN 0.424 nan 8.360 nan 0.000 0.431 195 I N 1.499 122.105 120.570 0.060 0.000 2.181 195 I HA -0.417 3.769 4.170 0.026 0.000 0.240 195 I C 2.048 178.230 176.117 0.109 0.000 1.006 195 I CA 2.160 63.503 61.300 0.071 0.000 1.284 195 I CB -0.651 37.374 38.000 0.041 0.000 0.990 195 I HN 0.655 nan 8.210 nan 0.000 0.408 196 G N -0.583 108.263 108.800 0.077 0.000 2.418 196 G HA2 -0.239 3.737 3.960 0.026 0.000 0.217 196 G HA3 -0.239 3.737 3.960 0.026 0.000 0.217 196 G C 1.523 176.470 174.900 0.077 0.000 1.158 196 G CA 0.593 45.734 45.100 0.070 0.000 0.771 196 G HN 0.470 nan 8.290 nan 0.000 0.545 197 Q N -0.811 119.035 119.800 0.077 0.000 2.124 197 Q HA -0.123 4.233 4.340 0.026 0.000 0.202 197 Q C 2.205 178.255 176.000 0.083 0.000 0.977 197 Q CA 1.460 57.303 55.803 0.067 0.000 0.850 197 Q CB -0.215 28.558 28.738 0.058 0.000 0.901 197 Q HN 0.765 nan 8.270 nan 0.000 0.429 198 H N 0.755 119.851 119.070 0.042 0.000 2.270 198 H HA -0.080 4.492 4.556 0.026 0.000 0.299 198 H C 2.114 177.479 175.328 0.062 0.000 1.077 198 H CA 1.875 57.956 56.048 0.055 0.000 1.294 198 H CB 0.067 29.863 29.762 0.055 0.000 1.371 198 H HN -0.015 nan 8.280 nan 0.000 0.491 199 R N -0.329 120.250 120.500 0.131 0.000 2.139 199 R HA -0.146 4.210 4.340 0.026 0.000 0.243 199 R C 1.813 178.117 176.300 0.007 0.000 1.145 199 R CA 1.906 58.049 56.100 0.071 0.000 0.976 199 R CB -0.392 29.969 30.300 0.102 0.000 0.866 199 R HN 0.433 nan 8.270 nan 0.000 0.449 200 T N 1.030 115.594 114.554 0.017 0.000 2.737 200 T HA -0.063 4.303 4.350 0.026 0.000 0.265 200 T C 1.703 176.412 174.700 0.015 0.000 1.038 200 T CA 0.960 63.072 62.100 0.019 0.000 1.144 200 T CB -0.016 68.868 68.868 0.027 0.000 0.866 200 T HN 0.155 nan 8.240 nan 0.000 0.434 201 K N 1.035 121.430 120.400 -0.009 0.000 2.063 201 K HA 0.012 4.347 4.320 0.026 0.000 0.208 201 K C 2.236 178.869 176.600 0.055 0.000 1.048 201 K CA 0.777 57.088 56.287 0.040 0.000 0.928 201 K CB -0.637 31.865 32.500 0.004 0.000 0.713 201 K HN 0.309 nan 8.250 nan 0.000 0.442 202 I N 1.691 122.211 120.570 -0.082 0.000 2.118 202 I HA -0.263 3.923 4.170 0.026 0.000 0.241 202 I C 2.131 178.235 176.117 -0.022 0.000 1.070 202 I CA 1.424 62.674 61.300 -0.082 0.000 1.327 202 I CB -0.894 37.048 38.000 -0.097 0.000 1.034 202 I HN 0.212 nan 8.210 nan 0.000 0.405 203 E N 0.800 121.003 120.200 0.006 0.000 2.118 203 E HA -0.219 4.146 4.350 0.026 0.000 0.195 203 E C 2.072 178.706 176.600 0.056 0.000 0.992 203 E CA 1.067 57.483 56.400 0.027 0.000 0.804 203 E CB -0.148 29.571 29.700 0.031 0.000 0.741 203 E HN 0.576 nan 8.360 nan 0.000 0.458 204 E N 0.342 120.603 120.200 0.102 0.000 2.051 204 E HA -0.188 4.177 4.350 0.026 0.000 0.192 204 E C 2.206 178.917 176.600 0.185 0.000 0.991 204 E CA 0.748 57.262 56.400 0.190 0.000 0.799 204 E CB -0.210 29.659 29.700 0.281 0.000 0.748 204 E HN 0.074 nan 8.360 nan 0.000 0.449 205 L N 1.710 122.939 121.223 0.010 0.000 1.989 205 L HA -0.202 4.154 4.340 0.026 0.000 0.211 205 L C 2.223 179.008 176.870 -0.141 0.000 1.071 205 L CA 1.771 56.338 54.840 -0.454 0.000 0.749 205 L CB -0.348 41.319 42.059 -0.653 0.000 0.890 205 L HN -0.052 nan 8.230 nan 0.000 0.431 206 R N -0.906 119.555 120.500 -0.065 0.000 2.119 206 R HA -0.269 4.087 4.340 0.026 0.000 0.246 206 R C 2.347 178.670 176.300 0.039 0.000 1.146 206 R CA 1.967 58.060 56.100 -0.011 0.000 0.962 206 R CB -0.521 29.781 30.300 0.003 0.000 0.863 206 R HN 0.448 nan 8.270 nan 0.000 0.442 207 Q N -0.366 119.474 119.800 0.067 0.000 2.172 207 Q HA -0.150 4.206 4.340 0.026 0.000 0.200 207 Q C 1.790 177.862 176.000 0.121 0.000 0.964 207 Q CA 1.708 57.560 55.803 0.082 0.000 0.855 207 Q CB -0.191 28.597 28.738 0.084 0.000 0.918 207 Q HN 0.484 nan 8.270 nan 0.000 0.444 208 H N -0.714 118.399 119.070 0.071 0.000 2.353 208 H HA -0.033 4.539 4.556 0.026 0.000 0.300 208 H C 1.561 177.041 175.328 0.254 0.000 1.090 208 H CA 1.875 58.013 56.048 0.150 0.000 1.327 208 H CB -0.040 29.806 29.762 0.141 0.000 1.383 208 H HN 0.261 nan 8.280 nan 0.000 0.508 209 L N -0.541 120.816 121.223 0.223 0.000 2.093 209 L HA -0.108 4.248 4.340 0.026 0.000 0.208 209 L C 2.332 179.325 176.870 0.205 0.000 1.085 209 L CA 0.623 55.585 54.840 0.204 0.000 0.755 209 L CB -0.330 41.775 42.059 0.077 0.000 0.904 209 L HN 0.290 nan 8.230 nan 0.000 0.435 210 L N 0.036 121.325 121.223 0.110 0.000 2.191 210 L HA -0.133 4.222 4.340 0.026 0.000 0.212 210 L C 2.561 179.442 176.870 0.017 0.000 1.103 210 L CA 1.496 56.374 54.840 0.064 0.000 0.769 210 L CB -0.476 41.605 42.059 0.037 0.000 0.908 210 L HN 0.078 nan 8.230 nan 0.000 0.438 211 R N -1.940 118.529 120.500 -0.052 0.000 2.293 211 R HA -0.176 4.180 4.340 0.026 0.000 0.219 211 R C 0.609 176.633 176.300 -0.459 0.000 1.091 211 R CA 1.432 57.358 56.100 -0.291 0.000 1.004 211 R CB -0.243 29.787 30.300 -0.449 0.000 0.865 211 R HN 0.452 nan 8.270 nan 0.000 0.469 212 W N -1.117 120.133 121.300 -0.082 0.000 2.846 212 W HA 0.346 5.022 4.660 0.027 0.000 0.391 212 W C 0.994 177.498 176.519 -0.024 0.000 1.011 212 W CA 0.165 57.476 57.345 -0.056 0.000 1.832 212 W CB 0.615 30.033 29.460 -0.070 0.000 1.151 212 W HN 0.092 nan 8.180 nan 0.000 0.582 213 G N 0.900 109.775 108.800 0.124 0.000 2.162 213 G HA2 -0.315 3.661 3.960 0.026 0.000 0.260 213 G HA3 -0.315 3.661 3.960 0.026 0.000 0.260 213 G C -0.019 174.926 174.900 0.076 0.000 0.976 213 G CA -0.209 44.942 45.100 0.085 0.000 0.655 213 G HN 0.189 nan 8.290 nan 0.000 0.533 214 L N 2.365 123.649 121.223 0.101 0.000 2.278 214 L HA 0.484 4.839 4.340 0.026 0.000 0.287 214 L C 1.254 178.147 176.870 0.038 0.000 1.072 214 L CA 0.002 54.878 54.840 0.061 0.000 0.819 214 L CB 0.979 43.090 42.059 0.087 0.000 1.176 214 L HN 0.367 nan 8.230 nan 0.000 0.435 215 T N -0.237 114.322 114.554 0.010 0.000 2.918 215 T HA 0.769 5.135 4.350 0.026 0.000 0.283 215 T C 0.084 174.786 174.700 0.002 0.000 1.001 215 T CA -0.557 61.550 62.100 0.012 0.000 1.041 215 T CB 1.912 70.788 68.868 0.014 0.000 1.028 215 T HN 0.655 nan 8.240 nan 0.000 0.511 216 T N -1.236 113.325 114.554 0.012 0.000 2.792 216 T HA 0.676 5.042 4.350 0.026 0.000 0.303 216 T C -3.192 171.528 174.700 0.032 0.000 1.310 216 T CA -1.462 60.642 62.100 0.007 0.000 1.007 216 T CB 1.061 69.926 68.868 -0.006 0.000 1.335 216 T HN 0.654 nan 8.240 nan 0.000 0.504 217 P HA 0.381 nan 4.420 nan 0.000 0.284 217 P C -1.034 176.320 177.300 0.090 0.000 1.253 217 P CA -0.279 62.879 63.100 0.097 0.000 0.800 217 P CB 0.563 32.323 31.700 0.099 0.000 0.961 218 D N 1.353 121.822 120.400 0.115 0.000 2.377 218 D HA 0.070 4.726 4.640 0.026 0.000 0.245 218 D C 1.309 177.603 176.300 -0.010 0.000 1.196 218 D CA -0.617 53.401 54.000 0.030 0.000 0.962 218 D CB 0.699 41.495 40.800 -0.007 0.000 1.127 218 D HN 0.027 nan 8.370 nan 0.000 0.471 219 K N 0.455 120.844 120.400 -0.018 0.000 2.107 219 K HA -0.285 4.051 4.320 0.026 0.000 0.211 219 K C 1.671 178.248 176.600 -0.039 0.000 1.049 219 K CA 1.711 57.995 56.287 -0.005 0.000 0.927 219 K CB -0.323 32.178 32.500 0.002 0.000 0.714 219 K HN 0.645 nan 8.250 nan 0.000 0.452 220 K N -0.525 119.781 120.400 -0.157 0.000 2.211 220 K HA -0.125 4.211 4.320 0.026 0.000 0.203 220 K C 1.276 177.784 176.600 -0.154 0.000 1.050 220 K CA 1.367 57.527 56.287 -0.212 0.000 0.945 220 K CB -0.006 32.271 32.500 -0.370 0.000 0.732 220 K HN 0.404 nan 8.250 nan 0.000 0.451 221 H N -0.847 118.248 119.070 0.041 0.000 2.586 221 H HA 0.153 4.725 4.556 0.026 0.000 0.273 221 H C -0.158 175.198 175.328 0.046 0.000 0.997 221 H CA -0.544 55.527 56.048 0.039 0.000 1.177 221 H CB 0.599 30.379 29.762 0.029 0.000 1.471 221 H HN 0.141 nan 8.280 nan 0.000 0.538 222 Q N 1.679 121.564 119.800 0.141 0.000 2.327 222 Q HA 0.164 4.520 4.340 0.026 0.000 0.254 222 Q C -0.246 175.848 176.000 0.156 0.000 0.952 222 Q CA -0.195 55.683 55.803 0.125 0.000 0.884 222 Q CB 1.374 30.178 28.738 0.110 0.000 1.224 222 Q HN 0.247 nan 8.270 nan 0.000 0.422 223 K N 1.878 122.386 120.400 0.181 0.000 2.355 223 K HA 0.106 4.442 4.320 0.026 0.000 0.270 223 K C -0.166 176.668 176.600 0.391 0.000 1.003 223 K CA -0.030 56.414 56.287 0.262 0.000 0.957 223 K CB 0.560 33.233 32.500 0.289 0.000 0.939 223 K HN 0.399 nan 8.250 nan 0.000 0.482 224 E N 2.018 122.356 120.200 0.230 0.000 2.235 224 E HA 0.333 4.699 4.350 0.026 0.000 0.265 224 E C -2.379 174.055 176.600 -0.278 0.000 0.940 224 E CA -2.308 54.119 56.400 0.044 0.000 0.819 224 E CB 1.290 31.003 29.700 0.021 0.000 1.206 224 E HN 0.320 nan 8.360 nan 0.000 0.409 225 P HA 0.072 nan 4.420 nan 0.000 0.269 225 P C -2.271 174.816 177.300 -0.355 0.000 1.217 225 P CA -0.598 62.028 63.100 -0.790 0.000 0.783 225 P CB -0.177 31.175 31.700 -0.581 0.000 0.898 226 P HA 0.224 nan 4.420 nan 0.000 0.278 226 P C -1.051 176.074 177.300 -0.292 0.000 1.238 226 P CA -0.079 62.656 63.100 -0.609 0.000 0.794 226 P CB 0.462 31.636 31.700 -0.877 0.000 0.955 227 F N 1.076 121.056 119.950 0.050 0.000 2.404 227 F HA 0.310 4.852 4.527 0.026 0.000 0.345 227 F C 0.835 176.771 175.800 0.226 0.000 1.110 227 F CA -0.580 57.526 58.000 0.176 0.000 1.130 227 F CB 0.404 39.581 39.000 0.295 0.000 1.129 227 F HN 0.031 nan 8.300 nan 0.000 0.500 228 L N 3.146 124.632 121.223 0.439 0.000 2.276 228 L HA 0.339 4.695 4.340 0.026 0.000 0.286 228 L C -1.007 176.141 176.870 0.464 0.000 1.061 228 L CA -0.341 54.721 54.840 0.371 0.000 0.807 228 L CB 0.872 43.081 42.059 0.251 0.000 1.177 228 L HN 0.709 nan 8.230 nan 0.000 0.429 229 W N 5.726 127.162 121.300 0.228 0.000 3.274 229 W HA 0.387 5.062 4.660 0.026 0.000 0.327 229 W C -0.208 176.416 176.519 0.175 0.000 1.172 229 W CA -0.839 56.601 57.345 0.158 0.000 1.217 229 W CB 1.248 30.739 29.460 0.052 0.000 1.376 229 W HN 0.348 nan 8.180 nan 0.000 0.507 230 M N 5.239 124.415 119.600 -0.707 0.000 2.237 230 M HA -0.232 4.264 4.480 0.026 0.000 0.198 230 M C 1.127 177.165 176.300 -0.437 0.000 0.321 230 M CA 2.083 56.936 55.300 -0.745 0.000 0.398 230 M CB -2.230 29.566 32.600 -1.340 0.000 1.251 230 M HN 1.504 nan 8.290 nan 0.000 0.921 231 G N -1.737 106.892 108.800 -0.284 0.000 2.157 231 G HA2 -0.289 3.687 3.960 0.026 0.000 0.248 231 G HA3 -0.289 3.687 3.960 0.026 0.000 0.248 231 G C -0.269 174.640 174.900 0.016 0.000 0.979 231 G CA 0.401 45.312 45.100 -0.314 0.000 0.650 231 G HN 0.586 nan 8.290 nan 0.000 0.529 232 Y N -0.485 120.021 120.300 0.342 0.000 2.650 232 Y HA 0.726 5.291 4.550 0.026 0.000 0.331 232 Y C 0.545 176.663 175.900 0.363 0.000 1.082 232 Y CA -1.023 57.335 58.100 0.430 0.000 1.171 232 Y CB 1.429 40.147 38.460 0.430 0.000 1.326 232 Y HN 0.066 nan 8.280 nan 0.000 0.513 233 E N 1.728 122.260 120.200 0.553 0.000 2.331 233 E HA 0.417 4.783 4.350 0.026 0.000 0.243 233 E C -1.968 174.841 176.600 0.349 0.000 0.925 233 E CA -0.277 56.343 56.400 0.367 0.000 0.760 233 E CB 0.492 30.370 29.700 0.298 0.000 1.254 233 E HN 0.532 nan 8.360 nan 0.000 0.419 234 L N 4.642 126.043 121.223 0.298 0.000 2.289 234 L HA 0.473 4.829 4.340 0.026 0.000 0.285 234 L C 0.352 177.253 176.870 0.051 0.000 1.049 234 L CA -0.715 54.298 54.840 0.290 0.000 0.804 234 L CB 0.897 43.155 42.059 0.331 0.000 1.195 234 L HN 0.478 nan 8.230 nan 0.000 0.428 235 H N 2.590 121.813 119.070 0.256 0.000 2.693 235 H HA 0.304 4.876 4.556 0.026 0.000 0.348 235 H C -1.783 173.689 175.328 0.240 0.000 1.222 235 H CA -1.808 54.321 56.048 0.135 0.000 1.270 235 H CB 2.025 31.828 29.762 0.069 0.000 1.798 235 H HN 0.294 nan 8.280 nan 0.000 0.592 236 P HA -0.081 nan 4.420 nan 0.000 0.222 236 P C 0.904 178.390 177.300 0.310 0.000 1.153 236 P CA 1.118 64.334 63.100 0.194 0.000 0.798 236 P CB 0.413 32.163 31.700 0.085 0.000 0.796 237 D N -0.874 119.729 120.400 0.337 0.000 2.380 237 D HA 0.006 4.661 4.640 0.026 0.000 0.212 237 D C 0.603 177.050 176.300 0.246 0.000 1.021 237 D CA 0.512 54.691 54.000 0.298 0.000 0.884 237 D CB 0.295 41.148 40.800 0.088 0.000 1.001 237 D HN 0.239 nan 8.370 nan 0.000 0.506 238 K N -0.704 119.784 120.400 0.148 0.000 2.495 238 K HA 0.486 4.822 4.320 0.026 0.000 0.268 238 K C -1.141 175.461 176.600 0.004 0.000 1.008 238 K CA -1.079 55.105 56.287 -0.172 0.000 0.882 238 K CB 2.217 34.564 32.500 -0.254 0.000 1.443 238 K HN 0.191 nan 8.250 nan 0.000 0.447 239 W N 0.347 121.511 121.300 -0.227 0.000 3.107 239 W HA 0.666 5.342 4.660 0.026 0.000 0.331 239 W C -1.766 174.831 176.519 0.130 0.000 1.204 239 W CA -0.841 56.512 57.345 0.014 0.000 1.184 239 W CB 1.518 30.928 29.460 -0.083 0.000 1.421 239 W HN 0.828 nan 8.180 nan 0.000 0.544 240 T N 0.308 115.054 114.554 0.320 0.000 2.648 240 T HA 0.516 4.882 4.350 0.026 0.000 0.304 240 T C -1.111 173.907 174.700 0.530 0.000 1.312 240 T CA -0.132 61.990 62.100 0.036 0.000 1.023 240 T CB 0.941 69.796 68.868 -0.023 0.000 1.612 240 T HN 0.902 nan 8.240 nan 0.000 0.487 241 V N 1.572 121.720 119.914 0.390 0.000 2.617 241 V HA 0.656 4.792 4.120 0.026 0.000 0.298 241 V C 0.290 176.611 176.094 0.377 0.000 1.048 241 V CA -0.892 61.690 62.300 0.471 0.000 0.964 241 V CB 1.003 33.044 31.823 0.362 0.000 1.004 241 V HN 0.999 nan 8.190 nan 0.000 0.466 242 Q N 3.520 123.528 119.800 0.347 0.000 2.330 242 Q HA 0.309 4.665 4.340 0.026 0.000 0.279 242 Q C -2.161 173.951 176.000 0.186 0.000 1.024 242 Q CA -1.461 54.484 55.803 0.237 0.000 0.900 242 Q CB -0.277 28.566 28.738 0.174 0.000 1.221 242 Q HN 0.693 nan 8.270 nan 0.000 0.396 243 P HA -0.170 nan 4.420 nan 0.000 0.255 243 P C -0.753 176.586 177.300 0.066 0.000 1.132 243 P CA 0.935 64.097 63.100 0.102 0.000 0.766 243 P CB 0.147 31.900 31.700 0.090 0.000 0.715 244 I N 4.101 124.691 120.570 0.034 0.000 2.339 244 I HA 0.267 4.453 4.170 0.026 0.000 0.290 244 I C -0.737 175.371 176.117 -0.014 0.000 0.994 244 I CA -1.085 60.221 61.300 0.009 0.000 1.191 244 I CB 1.565 39.564 38.000 -0.002 0.000 1.343 244 I HN -0.045 nan 8.210 nan 0.000 0.458 245 V N 7.852 127.766 119.914 -0.000 0.000 2.427 245 V HA 0.379 4.515 4.120 0.026 0.000 0.286 245 V C 0.204 176.306 176.094 0.013 0.000 1.034 245 V CA -0.702 61.599 62.300 0.001 0.000 0.893 245 V CB 1.466 33.291 31.823 0.004 0.000 0.982 245 V HN 0.595 nan 8.190 nan 0.000 0.452 246 L N 5.862 127.099 121.223 0.024 0.000 2.275 246 L HA 0.436 4.792 4.340 0.026 0.000 0.288 246 L C -2.082 174.839 176.870 0.086 0.000 1.046 246 L CA -1.613 53.269 54.840 0.070 0.000 0.805 246 L CB 1.476 43.578 42.059 0.071 0.000 1.193 246 L HN 0.455 nan 8.230 nan 0.000 0.426 247 P HA -0.023 nan 4.420 nan 0.000 0.265 247 P C -0.677 176.671 177.300 0.078 0.000 1.187 247 P CA 0.063 63.159 63.100 -0.006 0.000 0.766 247 P CB 0.502 32.063 31.700 -0.231 0.000 0.820 248 E N 2.928 123.126 120.200 -0.004 0.000 2.346 248 E HA 0.284 4.650 4.350 0.026 0.000 0.239 248 E C -0.899 175.693 176.600 -0.012 0.000 0.943 248 E CA -0.590 55.839 56.400 0.049 0.000 0.751 248 E CB 0.049 29.766 29.700 0.029 0.000 1.241 248 E HN 0.369 nan 8.360 nan 0.000 0.423 249 K N 1.555 121.965 120.400 0.017 0.000 2.533 249 K HA 0.431 4.767 4.320 0.026 0.000 0.284 249 K C -0.645 176.020 176.600 0.108 0.000 1.025 249 K CA -0.737 55.511 56.287 -0.065 0.000 0.900 249 K CB 0.848 33.152 32.500 -0.326 0.000 1.519 249 K HN 0.090 nan 8.250 nan 0.000 0.432 250 D N -0.447 119.987 120.400 0.056 0.000 2.431 250 D HA 0.040 4.696 4.640 0.026 0.000 0.213 250 D C -0.468 175.927 176.300 0.159 0.000 1.130 250 D CA -0.180 53.911 54.000 0.151 0.000 0.834 250 D CB 0.798 41.650 40.800 0.086 0.000 0.985 250 D HN 0.269 nan 8.370 nan 0.000 0.504 251 S N 0.252 115.978 115.700 0.043 0.000 2.756 251 S HA 0.464 4.950 4.470 0.026 0.000 0.303 251 S C -1.941 172.623 174.600 -0.060 0.000 1.135 251 S CA -0.706 57.520 58.200 0.044 0.000 1.066 251 S CB 0.295 63.480 63.200 -0.025 0.000 1.008 251 S HN 0.149 nan 8.310 nan 0.000 0.482 252 W N 3.034 124.328 121.300 -0.009 0.000 2.587 252 W HA 0.494 5.171 4.660 0.029 0.000 0.324 252 W C 0.690 177.203 176.519 -0.009 0.000 1.040 252 W CA -0.554 56.785 57.345 -0.010 0.000 1.222 252 W CB 1.555 31.009 29.460 -0.010 0.000 1.381 252 W HN 0.639 nan 8.180 nan 0.000 0.483 253 T N -1.894 112.771 114.554 0.185 0.000 2.897 253 T HA 0.325 4.691 4.350 0.026 0.000 0.278 253 T C 0.799 175.578 174.700 0.130 0.000 0.981 253 T CA -0.736 61.431 62.100 0.113 0.000 0.973 253 T CB 1.190 70.086 68.868 0.047 0.000 1.092 253 T HN 0.190 nan 8.240 nan 0.000 0.543 254 V N 1.463 121.426 119.914 0.081 0.000 2.490 254 V HA -0.160 3.976 4.120 0.026 0.000 0.250 254 V C 2.840 178.976 176.094 0.069 0.000 1.061 254 V CA 1.709 64.049 62.300 0.067 0.000 1.064 254 V CB -1.111 30.736 31.823 0.040 0.000 0.670 254 V HN 0.818 nan 8.190 nan 0.000 0.461 255 N N 0.520 119.254 118.700 0.056 0.000 2.058 255 N HA -0.173 4.583 4.740 0.026 0.000 0.191 255 N C 1.601 177.153 175.510 0.071 0.000 1.037 255 N CA 1.830 54.907 53.050 0.044 0.000 0.848 255 N CB -0.332 38.167 38.487 0.020 0.000 1.021 255 N HN 0.490 nan 8.380 nan 0.000 0.422 256 D N 0.878 121.338 120.400 0.101 0.000 2.123 256 D HA -0.109 4.547 4.640 0.026 0.000 0.196 256 D C 2.138 178.618 176.300 0.301 0.000 0.992 256 D CA 0.629 54.727 54.000 0.163 0.000 0.833 256 D CB -0.274 40.601 40.800 0.124 0.000 0.954 256 D HN 0.344 nan 8.370 nan 0.000 0.455 257 I N 0.964 121.707 120.570 0.289 0.000 2.226 257 I HA -0.271 3.915 4.170 0.026 0.000 0.245 257 I C 2.524 178.697 176.117 0.094 0.000 1.100 257 I CA 1.082 62.486 61.300 0.173 0.000 1.374 257 I CB -0.204 37.845 38.000 0.082 0.000 1.057 257 I HN -0.015 nan 8.210 nan 0.000 0.413 258 Q N 0.597 120.444 119.800 0.078 0.000 2.119 258 Q HA -0.196 4.160 4.340 0.026 0.000 0.201 258 Q C 2.181 178.211 176.000 0.049 0.000 0.972 258 Q CA 1.233 57.064 55.803 0.047 0.000 0.847 258 Q CB -0.060 28.698 28.738 0.034 0.000 0.903 258 Q HN 0.505 nan 8.270 nan 0.000 0.433 259 K N 0.411 120.849 120.400 0.063 0.000 2.057 259 K HA -0.135 4.200 4.320 0.026 0.000 0.206 259 K C 2.087 178.727 176.600 0.067 0.000 1.050 259 K CA 0.782 57.099 56.287 0.049 0.000 0.935 259 K CB -0.166 32.359 32.500 0.042 0.000 0.715 259 K HN 0.052 nan 8.250 nan 0.000 0.439 260 L N 1.226 122.519 121.223 0.117 0.000 1.994 260 L HA -0.166 4.190 4.340 0.026 0.000 0.208 260 L C 2.052 178.959 176.870 0.061 0.000 1.071 260 L CA 1.552 56.465 54.840 0.121 0.000 0.745 260 L CB -0.460 41.715 42.059 0.194 0.000 0.892 260 L HN -0.104 nan 8.230 nan 0.000 0.431 261 V N 0.364 120.303 119.914 0.042 0.000 2.332 261 V HA -0.257 3.878 4.120 0.026 0.000 0.248 261 V C 2.632 178.751 176.094 0.043 0.000 1.055 261 V CA 1.883 64.198 62.300 0.024 0.000 1.038 261 V CB -1.703 30.127 31.823 0.012 0.000 0.651 261 V HN 0.667 nan 8.190 nan 0.000 0.450 262 G N -0.558 108.269 108.800 0.045 0.000 2.418 262 G HA2 -0.275 3.701 3.960 0.026 0.000 0.217 262 G HA3 -0.275 3.701 3.960 0.026 0.000 0.217 262 G C 1.631 176.580 174.900 0.082 0.000 1.158 262 G CA 0.962 46.094 45.100 0.053 0.000 0.771 262 G HN 0.394 nan 8.290 nan 0.000 0.545 263 K N 0.144 120.584 120.400 0.066 0.000 2.097 263 K HA 0.137 4.473 4.320 0.026 0.000 0.206 263 K C 2.478 179.149 176.600 0.118 0.000 1.049 263 K CA 0.561 56.899 56.287 0.085 0.000 0.933 263 K CB -0.547 31.983 32.500 0.051 0.000 0.717 263 K HN 0.337 nan 8.250 nan 0.000 0.442 264 L N 0.494 121.761 121.223 0.073 0.000 2.093 264 L HA -0.183 4.173 4.340 0.026 0.000 0.208 264 L C 1.827 178.740 176.870 0.072 0.000 1.085 264 L CA 1.259 56.126 54.840 0.046 0.000 0.755 264 L CB -0.409 41.658 42.059 0.015 0.000 0.904 264 L HN 0.343 nan 8.230 nan 0.000 0.435 265 N N -0.713 118.047 118.700 0.101 0.000 2.058 265 N HA -0.265 4.491 4.740 0.026 0.000 0.191 265 N C 1.782 177.386 175.510 0.157 0.000 1.037 265 N CA 1.325 54.442 53.050 0.111 0.000 0.848 265 N CB -0.254 38.305 38.487 0.120 0.000 1.021 265 N HN 0.464 nan 8.380 nan 0.000 0.422 266 W N 2.286 123.594 121.300 0.014 0.000 2.305 266 W HA -0.265 4.412 4.660 0.028 0.000 0.308 266 W C 2.142 178.701 176.519 0.067 0.000 1.226 266 W CA 1.780 59.135 57.345 0.016 0.000 1.253 266 W CB -0.131 29.309 29.460 -0.033 0.000 1.146 266 W HN 0.060 nan 8.180 nan 0.000 0.507 267 A N 0.578 123.438 122.820 0.067 0.000 1.969 267 A HA -0.204 4.132 4.320 0.026 0.000 0.218 267 A C 1.953 179.573 177.584 0.060 0.000 1.169 267 A CA 2.103 54.154 52.037 0.023 0.000 0.635 267 A CB -1.300 17.680 19.000 -0.033 0.000 0.810 267 A HN 0.394 nan 8.150 nan 0.000 0.445 268 S N 0.677 116.393 115.700 0.028 0.000 2.488 268 S HA -0.266 4.219 4.470 0.026 0.000 0.246 268 S C 1.672 176.263 174.600 -0.016 0.000 0.992 268 S CA 1.305 59.517 58.200 0.020 0.000 0.963 268 S CB -0.706 62.500 63.200 0.010 0.000 0.754 268 S HN 0.861 nan 8.310 nan 0.000 0.519 269 Q N -0.452 119.334 119.800 -0.025 0.000 2.444 269 Q HA 0.307 4.663 4.340 0.026 0.000 0.206 269 Q C 1.368 177.437 176.000 0.115 0.000 0.948 269 Q CA 0.467 56.290 55.803 0.034 0.000 0.946 269 Q CB -0.098 28.674 28.738 0.057 0.000 1.027 269 Q HN 0.612 nan 8.270 nan 0.000 0.513 270 I N -1.692 118.891 120.570 0.022 0.000 5.139 270 I HA 0.199 4.385 4.170 0.026 0.000 0.334 270 I C -0.910 175.053 176.117 -0.257 0.000 1.217 270 I CA -0.327 60.881 61.300 -0.154 0.000 1.448 270 I CB 1.035 38.826 38.000 -0.349 0.000 1.538 270 I HN 0.022 nan 8.210 nan 0.000 0.527 271 Y N 4.980 125.206 120.300 -0.124 0.000 2.404 271 Y HA 0.484 5.049 4.550 0.025 0.000 0.344 271 Y C -2.129 173.716 175.900 -0.091 0.000 0.970 271 Y CA -2.347 55.689 58.100 -0.108 0.000 1.180 271 Y CB 0.266 38.674 38.460 -0.086 0.000 1.138 271 Y HN 0.065 nan 8.280 nan 0.000 0.510 272 P HA 0.187 nan 4.420 nan 0.000 0.276 272 P C 0.695 178.004 177.300 0.016 0.000 1.252 272 P CA 0.331 63.420 63.100 -0.018 0.000 0.802 272 P CB 1.594 33.260 31.700 -0.058 0.000 1.035 273 G N 0.487 109.289 108.800 0.002 0.000 2.205 273 G HA2 -0.196 3.779 3.960 0.026 0.000 0.261 273 G HA3 -0.196 3.779 3.960 0.026 0.000 0.261 273 G C 0.270 175.173 174.900 0.005 0.000 0.980 273 G CA -0.332 44.771 45.100 0.005 0.000 0.632 273 G HN 0.474 nan 8.290 nan 0.000 0.533 274 I N 1.295 121.872 120.570 0.012 0.000 2.556 274 I HA 0.298 4.483 4.170 0.026 0.000 0.284 274 I C 0.638 176.751 176.117 -0.006 0.000 1.114 274 I CA 0.668 61.968 61.300 0.000 0.000 1.418 274 I CB 0.797 38.800 38.000 0.005 0.000 1.394 274 I HN 0.147 nan 8.210 nan 0.000 0.552 275 K N 4.993 125.382 120.400 -0.017 0.000 2.422 275 K HA 0.492 4.828 4.320 0.026 0.000 0.251 275 K C 0.088 176.670 176.600 -0.031 0.000 0.933 275 K CA -0.557 55.717 56.287 -0.021 0.000 0.798 275 K CB 2.923 35.407 32.500 -0.027 0.000 1.238 275 K HN 0.428 nan 8.250 nan 0.000 0.428 276 V N -0.569 119.329 119.914 -0.028 0.000 3.252 276 V HA 0.166 4.302 4.120 0.026 0.000 0.320 276 V C 1.583 177.653 176.094 -0.040 0.000 1.459 276 V CA -0.083 62.195 62.300 -0.036 0.000 1.095 276 V CB 0.191 32.001 31.823 -0.021 0.000 0.997 276 V HN 0.833 nan 8.190 nan 0.000 0.469 277 R N 0.682 121.159 120.500 -0.038 0.000 2.096 277 R HA -0.171 4.185 4.340 0.026 0.000 0.240 277 R C 2.131 178.402 176.300 -0.048 0.000 1.139 277 R CA 2.513 58.590 56.100 -0.039 0.000 0.952 277 R CB -0.103 30.174 30.300 -0.039 0.000 0.854 277 R HN 0.598 nan 8.270 nan 0.000 0.436 278 Q N 0.514 120.278 119.800 -0.059 0.000 2.137 278 Q HA 0.025 4.381 4.340 0.026 0.000 0.198 278 Q C 1.351 177.298 176.000 -0.088 0.000 0.960 278 Q CA 0.690 56.451 55.803 -0.070 0.000 0.847 278 Q CB -0.171 28.521 28.738 -0.077 0.000 0.915 278 Q HN 0.366 nan 8.270 nan 0.000 0.448 282 L N 2.241 123.435 121.223 -0.048 0.000 2.450 282 L HA -0.119 4.237 4.340 0.026 0.000 0.225 282 L C 1.855 178.712 176.870 -0.022 0.000 1.145 282 L CA 1.199 56.014 54.840 -0.043 0.000 0.801 282 L CB -0.481 41.537 42.059 -0.068 0.000 0.924 282 L HN 0.171 nan 8.230 nan 0.000 0.447 283 L N -0.907 120.305 121.223 -0.018 0.000 2.492 283 L HA 0.022 4.378 4.340 0.026 0.000 0.223 283 L C 1.045 177.912 176.870 -0.005 0.000 1.132 283 L CA -0.059 54.778 54.840 -0.006 0.000 0.850 283 L CB -0.261 41.795 42.059 -0.005 0.000 0.966 283 L HN 0.162 nan 8.230 nan 0.000 0.454 284 R N 0.662 121.157 120.500 -0.009 0.000 2.538 284 R HA 0.149 4.505 4.340 0.026 0.000 0.282 284 R C 1.288 177.586 176.300 -0.003 0.000 1.009 284 R CA 0.720 56.816 56.100 -0.007 0.000 1.063 284 R CB -0.026 30.267 30.300 -0.010 0.000 0.945 284 R HN 0.281 nan 8.270 nan 0.000 0.414 285 G N 1.999 110.799 108.800 -0.001 0.000 2.196 285 G HA2 -0.366 3.610 3.960 0.026 0.000 0.268 285 G HA3 -0.366 3.610 3.960 0.026 0.000 0.268 285 G C 0.377 175.279 174.900 0.003 0.000 0.975 285 G CA 0.731 45.831 45.100 0.001 0.000 0.648 285 G HN 0.790 nan 8.290 nan 0.000 0.538 286 T N -1.046 113.511 114.554 0.005 0.000 2.933 286 T HA 0.379 4.745 4.350 0.026 0.000 0.306 286 T C 1.444 176.149 174.700 0.008 0.000 1.045 286 T CA 0.855 62.960 62.100 0.008 0.000 1.143 286 T CB 1.304 70.178 68.868 0.011 0.000 1.003 286 T HN 0.812 nan 8.240 nan 0.000 0.540 287 K N 1.383 121.788 120.400 0.009 0.000 2.276 287 K HA 0.516 4.852 4.320 0.026 0.000 0.198 287 K C 0.695 177.300 176.600 0.008 0.000 1.052 287 K CA 0.004 56.296 56.287 0.007 0.000 0.984 287 K CB 0.483 32.987 32.500 0.007 0.000 0.836 287 K HN 0.715 nan 8.250 nan 0.000 0.490 288 A N 0.760 123.586 122.820 0.010 0.000 2.566 288 A HA 0.473 4.809 4.320 0.026 0.000 0.292 288 A C 0.265 177.857 177.584 0.013 0.000 1.112 288 A CA -0.835 51.208 52.037 0.009 0.000 0.707 288 A CB 0.956 19.961 19.000 0.008 0.000 1.302 288 A HN 0.126 nan 8.150 nan 0.000 0.409 289 L N 0.289 121.519 121.223 0.011 0.000 2.376 289 L HA -0.035 4.321 4.340 0.026 0.000 0.219 289 L C 2.184 179.064 176.870 0.016 0.000 1.133 289 L CA 1.807 56.655 54.840 0.014 0.000 0.816 289 L CB -0.376 41.688 42.059 0.008 0.000 0.933 289 L HN 0.948 nan 8.230 nan 0.000 0.449 290 T N -4.333 110.228 114.554 0.012 0.000 3.069 290 T HA 0.028 4.393 4.350 0.026 0.000 0.252 290 T C 0.607 175.317 174.700 0.017 0.000 1.053 290 T CA -0.386 61.720 62.100 0.010 0.000 0.964 290 T CB -0.005 68.864 68.868 0.002 0.000 1.005 290 T HN 0.234 nan 8.240 nan 0.000 0.532 291 E N 1.722 121.935 120.200 0.022 0.000 2.376 291 E HA 0.271 4.637 4.350 0.026 0.000 0.266 291 E C -0.830 175.795 176.600 0.041 0.000 1.009 291 E CA -0.456 55.959 56.400 0.026 0.000 0.902 291 E CB 0.752 30.465 29.700 0.022 0.000 0.972 291 E HN 0.133 nan 8.360 nan 0.000 0.439 292 V N 6.292 126.231 119.914 0.042 0.000 2.461 292 V HA 0.192 4.328 4.120 0.026 0.000 0.275 292 V C -0.023 176.110 176.094 0.065 0.000 1.047 292 V CA -0.398 61.940 62.300 0.064 0.000 0.955 292 V CB 0.780 32.636 31.823 0.055 0.000 0.988 292 V HN 0.563 nan 8.190 nan 0.000 0.471 293 I N 7.932 128.555 120.570 0.088 0.000 2.362 293 I HA 0.464 4.650 4.170 0.026 0.000 0.289 293 I C -2.247 173.907 176.117 0.063 0.000 0.994 293 I CA -2.154 59.180 61.300 0.058 0.000 1.158 293 I CB 1.723 39.745 38.000 0.037 0.000 1.315 293 I HN 0.454 nan 8.210 nan 0.000 0.451 294 P HA 0.221 nan 4.420 nan 0.000 0.271 294 P C -0.636 176.654 177.300 -0.017 0.000 1.216 294 P CA -0.374 62.746 63.100 0.033 0.000 0.776 294 P CB 0.505 32.219 31.700 0.023 0.000 0.881 295 L N 2.828 124.023 121.223 -0.047 0.000 2.361 295 L HA 0.150 4.505 4.340 0.026 0.000 0.278 295 L C 1.350 178.174 176.870 -0.077 0.000 1.113 295 L CA -0.288 54.477 54.840 -0.124 0.000 0.849 295 L CB 0.249 42.184 42.059 -0.207 0.000 1.155 295 L HN 0.514 nan 8.230 nan 0.000 0.452 296 T N -1.171 113.336 114.554 -0.078 0.000 2.734 296 T HA -0.040 4.326 4.350 0.026 0.000 0.314 296 T C 1.027 175.693 174.700 -0.057 0.000 1.057 296 T CA -0.397 61.670 62.100 -0.055 0.000 1.047 296 T CB 1.022 69.859 68.868 -0.052 0.000 0.991 296 T HN 0.712 nan 8.240 nan 0.000 0.540 297 E N 0.075 120.250 120.200 -0.041 0.000 2.153 297 E HA -0.181 4.185 4.350 0.026 0.000 0.194 297 E C 1.818 178.391 176.600 -0.046 0.000 0.988 297 E CA 1.263 57.641 56.400 -0.038 0.000 0.811 297 E CB -0.006 29.678 29.700 -0.026 0.000 0.746 297 E HN 0.765 nan 8.360 nan 0.000 0.466 298 E N 0.020 120.190 120.200 -0.049 0.000 2.158 298 E HA -0.047 4.319 4.350 0.026 0.000 0.191 298 E C 1.692 178.249 176.600 -0.071 0.000 0.982 298 E CA 0.939 57.308 56.400 -0.052 0.000 0.823 298 E CB -0.109 29.563 29.700 -0.047 0.000 0.766 298 E HN 0.316 nan 8.360 nan 0.000 0.468 299 A N 1.092 123.858 122.820 -0.090 0.000 1.930 299 A HA -0.174 4.162 4.320 0.026 0.000 0.217 299 A C 1.966 179.463 177.584 -0.144 0.000 1.175 299 A CA 1.176 53.135 52.037 -0.129 0.000 0.627 299 A CB -0.269 18.634 19.000 -0.161 0.000 0.815 299 A HN 0.040 nan 8.150 nan 0.000 0.443 300 E N -0.479 119.650 120.200 -0.119 0.000 2.077 300 E HA -0.167 4.199 4.350 0.026 0.000 0.193 300 E C 1.936 178.493 176.600 -0.071 0.000 0.989 300 E CA 1.050 57.391 56.400 -0.099 0.000 0.800 300 E CB -0.391 29.272 29.700 -0.062 0.000 0.746 300 E HN 0.489 nan 8.360 nan 0.000 0.452 301 L N 1.414 122.601 121.223 -0.060 0.000 2.093 301 L HA -0.116 4.240 4.340 0.026 0.000 0.208 301 L C 2.238 179.078 176.870 -0.050 0.000 1.085 301 L CA 1.764 56.577 54.840 -0.045 0.000 0.755 301 L CB -0.393 41.643 42.059 -0.038 0.000 0.904 301 L HN 0.081 nan 8.230 nan 0.000 0.435 302 E N -0.881 119.280 120.200 -0.066 0.000 2.031 302 E HA -0.260 4.105 4.350 0.026 0.000 0.193 302 E C 2.175 178.732 176.600 -0.071 0.000 0.994 302 E CA 1.378 57.737 56.400 -0.067 0.000 0.800 302 E CB -0.260 29.392 29.700 -0.080 0.000 0.752 302 E HN 0.359 nan 8.360 nan 0.000 0.447 303 L N 0.944 122.108 121.223 -0.098 0.000 2.079 303 L HA -0.150 4.206 4.340 0.026 0.000 0.210 303 L C 2.168 179.008 176.870 -0.049 0.000 1.081 303 L CA 2.275 57.058 54.840 -0.095 0.000 0.752 303 L CB -0.850 41.120 42.059 -0.149 0.000 0.896 303 L HN 0.197 nan 8.230 nan 0.000 0.433 304 A N -0.822 121.973 122.820 -0.041 0.000 1.902 304 A HA -0.205 4.131 4.320 0.026 0.000 0.217 304 A C 2.144 179.716 177.584 -0.020 0.000 1.181 304 A CA 1.742 53.767 52.037 -0.021 0.000 0.623 304 A CB -0.553 18.436 19.000 -0.019 0.000 0.818 304 A HN 0.629 nan 8.150 nan 0.000 0.443 305 E N -0.068 120.116 120.200 -0.026 0.000 2.072 305 E HA -0.141 4.225 4.350 0.026 0.000 0.190 305 E C 1.740 178.326 176.600 -0.022 0.000 0.982 305 E CA 0.974 57.361 56.400 -0.021 0.000 0.803 305 E CB -0.207 29.480 29.700 -0.022 0.000 0.755 305 E HN 0.528 nan 8.360 nan 0.000 0.453 306 N N 1.132 119.812 118.700 -0.033 0.000 2.084 306 N HA -0.169 4.587 4.740 0.026 0.000 0.190 306 N C 1.760 177.241 175.510 -0.049 0.000 1.030 306 N CA 0.849 53.873 53.050 -0.043 0.000 0.849 306 N CB -0.311 38.145 38.487 -0.050 0.000 1.012 306 N HN 0.114 nan 8.380 nan 0.000 0.423 307 R N 1.099 121.579 120.500 -0.034 0.000 2.103 307 R HA -0.171 4.185 4.340 0.026 0.000 0.242 307 R C 1.847 178.134 176.300 -0.023 0.000 1.142 307 R CA 1.579 57.665 56.100 -0.025 0.000 0.960 307 R CB -0.052 30.247 30.300 -0.002 0.000 0.858 307 R HN 0.110 nan 8.270 nan 0.000 0.439 308 E N 0.547 120.739 120.200 -0.014 0.000 2.072 308 E HA -0.117 4.248 4.350 0.026 0.000 0.191 308 E C 1.881 178.483 176.600 0.002 0.000 0.985 308 E CA 1.306 57.704 56.400 -0.004 0.000 0.801 308 E CB -0.158 29.541 29.700 -0.002 0.000 0.750 308 E HN 0.405 nan 8.360 nan 0.000 0.452 309 I N 0.214 120.784 120.570 0.000 0.000 2.264 309 I HA -0.262 3.924 4.170 0.026 0.000 0.248 309 I C 1.732 177.870 176.117 0.036 0.000 1.111 309 I CA 0.987 62.307 61.300 0.033 0.000 1.382 309 I CB -0.107 37.910 38.000 0.028 0.000 1.060 309 I HN 0.187 nan 8.210 nan 0.000 0.418 310 L N -0.113 121.061 121.223 -0.082 0.000 2.591 310 L HA -0.041 4.315 4.340 0.026 0.000 0.228 310 L C 2.228 179.064 176.870 -0.057 0.000 1.133 310 L CA 0.320 55.044 54.840 -0.193 0.000 0.880 310 L CB -0.395 41.502 42.059 -0.269 0.000 1.033 310 L HN 0.141 nan 8.230 nan 0.000 0.450 311 K N 1.035 121.432 120.400 -0.005 0.000 2.057 311 K HA -0.086 4.250 4.320 0.026 0.000 0.206 311 K C 0.557 177.178 176.600 0.035 0.000 1.050 311 K CA 0.883 57.177 56.287 0.012 0.000 0.935 311 K CB 0.187 32.694 32.500 0.011 0.000 0.715 311 K HN 0.427 nan 8.250 nan 0.000 0.439 312 E N 2.301 122.534 120.200 0.056 0.000 2.151 312 E HA 0.262 4.628 4.350 0.026 0.000 0.275 312 E C -2.592 174.060 176.600 0.086 0.000 0.936 312 E CA -2.442 53.989 56.400 0.051 0.000 0.777 312 E CB 1.173 30.890 29.700 0.028 0.000 1.108 312 E HN -0.048 nan 8.360 nan 0.000 0.401 313 P HA 0.055 nan 4.420 nan 0.000 0.272 313 P C -0.299 176.815 177.300 -0.310 0.000 1.223 313 P CA -0.391 62.681 63.100 -0.048 0.000 0.784 313 P CB 1.229 32.877 31.700 -0.088 0.000 0.923 314 V N -0.704 118.830 119.914 -0.633 0.000 2.789 314 V HA 0.587 4.722 4.120 0.026 0.000 0.311 314 V C -0.579 174.955 176.094 -0.934 0.000 1.073 314 V CA -0.735 61.137 62.300 -0.712 0.000 0.921 314 V CB 1.948 33.330 31.823 -0.736 0.000 1.009 314 V HN 0.579 nan 8.190 nan 0.000 0.426 315 H N 1.962 120.785 119.070 -0.412 0.000 2.670 315 H HA 0.733 5.305 4.556 0.027 0.000 0.361 315 H C 0.205 175.148 175.328 -0.641 0.000 1.169 315 H CA 0.024 55.779 56.048 -0.489 0.000 1.198 315 H CB 2.449 32.014 29.762 -0.329 0.000 1.700 315 H HN 1.111 nan 8.280 nan 0.000 0.542 316 G N 0.593 108.835 108.800 -0.930 0.000 2.367 316 G HA2 0.411 4.386 3.960 0.026 0.000 0.314 316 G HA3 0.411 4.386 3.960 0.026 0.000 0.314 316 G C -0.459 174.141 174.900 -0.500 0.000 1.130 316 G CA -0.332 44.157 45.100 -1.018 0.000 0.864 316 G HN 0.389 nan 8.290 nan 0.000 0.486 317 V N 1.808 121.647 119.914 -0.126 0.000 2.997 317 V HA 0.608 4.744 4.120 0.026 0.000 0.311 317 V C -0.586 175.580 176.094 0.120 0.000 1.066 317 V CA -0.807 61.463 62.300 -0.050 0.000 1.039 317 V CB 1.242 33.071 31.823 0.011 0.000 1.081 317 V HN 0.586 nan 8.190 nan 0.000 0.467 318 Y N 2.152 122.620 120.300 0.281 0.000 2.392 318 Y HA 0.324 4.890 4.550 0.027 0.000 0.323 318 Y C -0.056 176.000 175.900 0.260 0.000 1.291 318 Y CA -0.436 57.841 58.100 0.296 0.000 1.345 318 Y CB 0.451 39.039 38.460 0.214 0.000 1.320 318 Y HN 0.633 nan 8.280 nan 0.000 0.518 319 Y N 1.845 122.366 120.300 0.370 0.000 2.496 319 Y HA 0.089 4.654 4.550 0.026 0.000 0.334 319 Y C -0.185 175.790 175.900 0.125 0.000 1.080 319 Y CA -0.355 57.870 58.100 0.208 0.000 1.355 319 Y CB 0.330 38.979 38.460 0.315 0.000 1.193 319 Y HN 0.507 nan 8.280 nan 0.000 0.523 320 D N 9.581 129.739 120.400 -0.404 0.000 2.473 320 D HA 0.197 4.853 4.640 0.026 0.000 0.226 320 D C -1.849 173.966 176.300 -0.807 0.000 1.089 320 D CA -2.696 51.053 54.000 -0.418 0.000 0.883 320 D CB 1.327 42.011 40.800 -0.194 0.000 1.029 320 D HN 0.382 nan 8.370 nan 0.000 0.517 321 P HA -0.146 nan 4.420 nan 0.000 0.229 321 P C 0.854 177.980 177.300 -0.290 0.000 1.150 321 P CA 0.665 63.342 63.100 -0.704 0.000 0.765 321 P CB 0.190 31.733 31.700 -0.260 0.000 0.783 322 S N -2.262 113.291 115.700 -0.245 0.000 2.501 322 S HA 0.082 4.568 4.470 0.026 0.000 0.220 322 S C 0.986 175.515 174.600 -0.118 0.000 0.997 322 S CA -0.068 58.052 58.200 -0.133 0.000 0.919 322 S CB -0.270 62.870 63.200 -0.101 0.000 0.778 322 S HN 0.046 nan 8.310 nan 0.000 0.523 323 K N 1.845 122.148 120.400 -0.162 0.000 2.123 323 K HA 0.408 4.744 4.320 0.026 0.000 0.248 323 K C -0.909 175.624 176.600 -0.112 0.000 0.969 323 K CA -0.661 55.555 56.287 -0.120 0.000 0.882 323 K CB 0.679 33.111 32.500 -0.113 0.000 1.080 323 K HN 0.197 nan 8.250 nan 0.000 0.441 324 D N 1.332 121.675 120.400 -0.095 0.000 2.358 324 D HA 0.195 4.851 4.640 0.026 0.000 0.244 324 D C 0.102 176.295 176.300 -0.178 0.000 1.163 324 D CA -0.103 53.831 54.000 -0.110 0.000 0.945 324 D CB 0.913 41.650 40.800 -0.104 0.000 1.152 324 D HN 0.168 nan 8.370 nan 0.000 0.451 325 L N 1.624 122.701 121.223 -0.243 0.000 2.295 325 L HA 0.355 4.711 4.340 0.026 0.000 0.285 325 L C -0.176 176.412 176.870 -0.470 0.000 1.035 325 L CA -0.673 53.921 54.840 -0.409 0.000 0.806 325 L CB 1.160 42.908 42.059 -0.519 0.000 1.214 325 L HN 0.098 nan 8.230 nan 0.000 0.426 326 I N 2.681 122.866 120.570 -0.641 0.000 2.474 326 I HA 0.583 4.769 4.170 0.026 0.000 0.294 326 I C 0.039 175.636 176.117 -0.867 0.000 1.005 326 I CA -0.504 60.343 61.300 -0.756 0.000 1.113 326 I CB 1.787 39.224 38.000 -0.939 0.000 1.289 326 I HN 0.575 nan 8.210 nan 0.000 0.436 327 A N 5.171 127.568 122.820 -0.705 0.000 2.343 327 A HA 0.708 5.044 4.320 0.026 0.000 0.316 327 A C -0.591 176.848 177.584 -0.242 0.000 1.104 327 A CA -0.535 51.164 52.037 -0.563 0.000 0.768 327 A CB 1.545 19.965 19.000 -0.967 0.000 1.213 327 A HN 0.769 nan 8.150 nan 0.000 0.456 328 E N 2.389 122.566 120.200 -0.038 0.000 2.224 328 E HA 0.630 4.995 4.350 0.026 0.000 0.265 328 E C -1.469 175.227 176.600 0.160 0.000 0.878 328 E CA -0.416 56.036 56.400 0.087 0.000 0.759 328 E CB 1.214 30.984 29.700 0.116 0.000 1.164 328 E HN 0.634 nan 8.360 nan 0.000 0.414 329 I N 3.263 123.934 120.570 0.168 0.000 2.493 329 I HA 0.362 4.548 4.170 0.026 0.000 0.298 329 I C -0.547 175.707 176.117 0.230 0.000 0.998 329 I CA -0.884 60.543 61.300 0.212 0.000 1.137 329 I CB 1.886 39.964 38.000 0.130 0.000 1.310 329 I HN 0.481 nan 8.210 nan 0.000 0.445 330 Q N 3.893 123.868 119.800 0.292 0.000 2.397 330 Q HA 0.409 4.765 4.340 0.026 0.000 0.275 330 Q C -0.910 175.261 176.000 0.286 0.000 1.090 330 Q CA -0.903 55.040 55.803 0.234 0.000 0.809 330 Q CB 2.626 31.435 28.738 0.118 0.000 1.362 330 Q HN 0.351 nan 8.270 nan 0.000 0.431 331 K N 1.665 122.086 120.400 0.036 0.000 2.267 331 K HA 0.138 4.473 4.320 0.026 0.000 0.282 331 K C -0.593 175.836 176.600 -0.285 0.000 1.078 331 K CA -0.051 55.933 56.287 -0.505 0.000 0.903 331 K CB 0.703 32.779 32.500 -0.707 0.000 1.111 331 K HN 0.634 nan 8.250 nan 0.000 0.475 332 Q N 3.910 123.556 119.800 -0.256 0.000 2.553 332 Q HA 0.235 4.591 4.340 0.026 0.000 0.395 332 Q C -0.714 175.188 176.000 -0.164 0.000 0.971 332 Q CA -0.165 55.556 55.803 -0.138 0.000 1.090 332 Q CB 0.356 29.064 28.738 -0.051 0.000 1.328 332 Q HN 0.982 nan 8.270 nan 0.000 0.413 333 G N 1.242 109.910 108.800 -0.220 0.000 2.459 333 G HA2 -0.200 3.776 3.960 0.026 0.000 0.685 333 G HA3 -0.200 3.776 3.960 0.026 0.000 0.685 333 G C -1.238 173.518 174.900 -0.240 0.000 1.303 333 G CA -0.878 44.114 45.100 -0.179 0.000 0.907 333 G HN 0.412 nan 8.290 nan 0.000 0.632 334 Q N 0.265 119.966 119.800 -0.165 0.000 2.247 334 Q HA 0.391 4.747 4.340 0.026 0.000 0.288 334 Q C 1.606 177.528 176.000 -0.129 0.000 1.079 334 Q CA 1.740 57.453 55.803 -0.150 0.000 0.932 334 Q CB -0.128 28.548 28.738 -0.103 0.000 1.133 334 Q HN 2.578 nan 8.270 nan 0.000 0.377 335 G N 3.146 111.874 108.800 -0.119 0.000 2.189 335 G HA2 -0.245 3.731 3.960 0.026 0.000 0.267 335 G HA3 -0.245 3.731 3.960 0.026 0.000 0.267 335 G C -0.175 174.727 174.900 0.003 0.000 0.975 335 G CA 0.247 45.359 45.100 0.020 0.000 0.644 335 G HN 0.584 nan 8.290 nan 0.000 0.537 336 Q N -0.861 118.796 119.800 -0.238 0.000 2.322 336 Q HA 0.623 4.979 4.340 0.026 0.000 0.265 336 Q C -0.718 175.075 176.000 -0.346 0.000 0.985 336 Q CA -0.325 55.390 55.803 -0.146 0.000 0.849 336 Q CB 1.347 30.020 28.738 -0.107 0.000 1.274 336 Q HN 0.435 nan 8.270 nan 0.000 0.449 337 W N 0.595 121.978 121.300 0.139 0.000 2.962 337 W HA 0.591 5.270 4.660 0.032 0.000 0.341 337 W C -0.168 176.439 176.519 0.147 0.000 1.155 337 W CA -0.603 56.828 57.345 0.145 0.000 1.165 337 W CB 1.694 31.264 29.460 0.184 0.000 1.435 337 W HN 0.452 nan 8.180 nan 0.000 0.546 338 T N -0.514 114.266 114.554 0.376 0.000 2.912 338 T HA 0.739 5.105 4.350 0.026 0.000 0.299 338 T C -1.397 173.463 174.700 0.266 0.000 1.052 338 T CA -0.796 61.433 62.100 0.215 0.000 0.996 338 T CB 1.550 70.472 68.868 0.090 0.000 1.070 338 T HN 0.500 nan 8.240 nan 0.000 0.465 339 Y N -0.044 120.332 120.300 0.127 0.000 2.553 339 Y HA 0.863 5.427 4.550 0.024 0.000 0.347 339 Y C -1.290 174.645 175.900 0.058 0.000 1.019 339 Y CA -1.343 56.812 58.100 0.091 0.000 1.032 339 Y CB 1.671 40.186 38.460 0.091 0.000 1.284 339 Y HN 0.627 nan 8.280 nan 0.000 0.466 340 Q N 2.669 122.593 119.800 0.206 0.000 2.359 340 Q HA 0.691 5.047 4.340 0.026 0.000 0.274 340 Q C -1.491 174.604 176.000 0.158 0.000 1.074 340 Q CA -0.576 55.296 55.803 0.114 0.000 0.810 340 Q CB 3.246 32.002 28.738 0.029 0.000 1.342 340 Q HN 0.771 nan 8.270 nan 0.000 0.427 341 I N 3.210 123.858 120.570 0.130 0.000 2.418 341 I HA 0.557 4.743 4.170 0.026 0.000 0.287 341 I C -1.112 174.980 176.117 -0.041 0.000 1.008 341 I CA -1.062 60.201 61.300 -0.062 0.000 1.104 341 I CB 0.688 38.681 38.000 -0.011 0.000 1.264 341 I HN 0.666 nan 8.210 nan 0.000 0.438 342 Y N 3.389 123.582 120.300 -0.179 0.000 2.689 342 Y HA 0.557 5.122 4.550 0.024 0.000 0.333 342 Y C -0.166 175.633 175.900 -0.168 0.000 1.190 342 Y CA -0.828 57.183 58.100 -0.149 0.000 1.063 342 Y CB 1.249 39.635 38.460 -0.124 0.000 1.294 342 Y HN 0.436 nan 8.280 nan 0.000 0.466 343 Q N -0.481 119.380 119.800 0.102 0.000 2.620 343 Q HA 0.147 4.502 4.340 0.026 0.000 0.232 343 Q C -0.564 175.538 176.000 0.170 0.000 0.836 343 Q CA -0.072 55.739 55.803 0.014 0.000 0.938 343 Q CB 0.721 29.426 28.738 -0.056 0.000 1.242 343 Q HN 0.659 nan 8.270 nan 0.000 0.624 344 E N 3.560 123.859 120.200 0.165 0.000 2.259 344 E HA 0.102 4.468 4.350 0.026 0.000 0.281 344 E C -2.386 174.302 176.600 0.146 0.000 1.037 344 E CA -2.581 53.888 56.400 0.116 0.000 0.854 344 E CB 0.757 30.488 29.700 0.052 0.000 1.051 344 E HN -0.037 nan 8.360 nan 0.000 0.409 345 P HA -0.144 nan 4.420 nan 0.000 0.245 345 P C -0.706 176.618 177.300 0.041 0.000 1.123 345 P CA 0.546 63.679 63.100 0.055 0.000 0.853 345 P CB -0.280 31.452 31.700 0.053 0.000 0.786 346 F N 0.269 119.763 119.950 -0.760 0.000 2.972 346 F HA -0.168 4.371 4.527 0.020 0.000 0.298 346 F C 0.733 176.367 175.800 -0.276 0.000 0.841 346 F CA 0.790 58.469 58.000 -0.536 0.000 1.302 346 F CB -1.998 36.794 39.000 -0.347 0.000 1.364 346 F HN 0.354 nan 8.300 nan 0.000 0.530 347 K N 1.278 121.629 120.400 -0.082 0.000 2.753 347 K HA 0.254 4.590 4.320 0.026 0.000 0.185 347 K C -0.015 176.594 176.600 0.015 0.000 1.071 347 K CA -0.541 55.732 56.287 -0.024 0.000 0.999 347 K CB 0.334 32.836 32.500 0.003 0.000 1.244 347 K HN -0.006 nan 8.250 nan 0.000 0.594 348 N N 2.862 121.550 118.700 -0.020 0.000 2.292 348 N HA -0.100 4.656 4.740 0.026 0.000 0.258 348 N C 0.954 176.523 175.510 0.097 0.000 1.261 348 N CA 0.241 53.319 53.050 0.045 0.000 0.845 348 N CB 0.698 39.170 38.487 -0.024 0.000 1.064 348 N HN 0.363 nan 8.380 nan 0.000 0.471 349 L N 1.775 123.108 121.223 0.184 0.000 2.209 349 L HA 0.016 4.372 4.340 0.026 0.000 0.207 349 L C 0.763 177.936 176.870 0.506 0.000 1.094 349 L CA 1.381 56.424 54.840 0.339 0.000 0.790 349 L CB -0.328 41.895 42.059 0.274 0.000 0.932 349 L HN 0.749 nan 8.230 nan 0.000 0.447 350 K N -3.088 117.518 120.400 0.345 0.000 2.736 350 K HA 0.531 4.867 4.320 0.026 0.000 0.290 350 K C -0.668 176.037 176.600 0.174 0.000 1.033 350 K CA -0.368 56.138 56.287 0.364 0.000 0.852 350 K CB 0.835 33.586 32.500 0.418 0.000 1.494 350 K HN -0.161 nan 8.250 nan 0.000 0.378 351 T N -2.154 112.436 114.554 0.060 0.000 2.742 351 T HA 0.953 5.319 4.350 0.026 0.000 0.282 351 T C 0.039 174.463 174.700 -0.460 0.000 1.025 351 T CA -0.503 61.492 62.100 -0.174 0.000 1.020 351 T CB 1.608 70.378 68.868 -0.163 0.000 1.317 351 T HN 1.403 nan 8.240 nan 0.000 0.538 352 G N -0.077 108.183 108.800 -0.900 0.000 2.356 352 G HA2 0.549 4.525 3.960 0.026 0.000 0.294 352 G HA3 0.549 4.525 3.960 0.026 0.000 0.294 352 G C -2.201 172.306 174.900 -0.655 0.000 1.423 352 G CA -0.929 43.628 45.100 -0.905 0.000 0.806 352 G HN 0.979 nan 8.290 nan 0.000 0.527 353 K N -0.566 119.772 120.400 -0.103 0.000 2.535 353 K HA 0.619 4.955 4.320 0.026 0.000 0.250 353 K C -2.048 174.750 176.600 0.329 0.000 0.948 353 K CA -1.041 55.337 56.287 0.152 0.000 0.796 353 K CB 2.620 35.170 32.500 0.085 0.000 1.216 353 K HN 0.599 nan 8.250 nan 0.000 0.432 354 Y N 2.123 122.612 120.300 0.314 0.000 2.341 354 Y HA 0.553 5.118 4.550 0.025 0.000 0.337 354 Y C -0.272 175.799 175.900 0.286 0.000 1.014 354 Y CA -0.323 57.933 58.100 0.261 0.000 1.111 354 Y CB 1.975 40.554 38.460 0.197 0.000 1.194 354 Y HN 0.864 nan 8.280 nan 0.000 0.462 355 A N 5.968 128.708 122.820 -0.133 0.000 2.628 355 A HA 0.260 4.596 4.320 0.026 0.000 0.267 355 A C 0.366 177.814 177.584 -0.226 0.000 1.159 355 A CA -0.549 51.472 52.037 -0.026 0.000 0.972 355 A CB 0.009 19.014 19.000 0.007 0.000 1.211 355 A HN 0.701 nan 8.150 nan 0.000 0.576 356 R N 1.007 121.063 120.500 -0.740 0.000 2.404 356 R HA 0.290 4.646 4.340 0.026 0.000 0.315 356 R C -0.302 175.899 176.300 -0.165 0.000 1.032 356 R CA 0.140 55.932 56.100 -0.512 0.000 0.992 356 R CB 0.126 30.023 30.300 -0.672 0.000 0.959 356 R HN 0.482 nan 8.270 nan 0.000 0.428 357 M N 5.834 125.411 119.600 -0.038 0.000 2.088 357 M HA 0.270 4.766 4.480 0.026 0.000 0.346 357 M C -0.701 175.623 176.300 0.039 0.000 1.111 357 M CA -0.411 54.918 55.300 0.048 0.000 1.017 357 M CB 0.779 33.401 32.600 0.037 0.000 1.568 357 M HN 0.472 nan 8.290 nan 0.000 0.445 358 R N 4.213 124.759 120.500 0.076 0.000 2.230 358 R HA 0.617 4.973 4.340 0.026 0.000 0.337 358 R C -0.023 176.321 176.300 0.074 0.000 1.063 358 R CA -0.194 55.951 56.100 0.075 0.000 0.935 358 R CB 0.584 30.946 30.300 0.103 0.000 1.121 358 R HN 1.000 nan 8.270 nan 0.000 0.486 359 G N 0.929 109.755 108.800 0.043 0.000 2.570 359 G HA2 -0.091 3.885 3.960 0.026 0.000 0.686 359 G HA3 -0.091 3.885 3.960 0.026 0.000 0.686 359 G C 0.367 175.231 174.900 -0.060 0.000 1.257 359 G CA -0.460 44.654 45.100 0.023 0.000 0.846 359 G HN 0.490 nan 8.290 nan 0.000 0.627 360 A N 0.352 123.054 122.820 -0.197 0.000 1.930 360 A HA 0.245 4.581 4.320 0.026 0.000 0.217 360 A C 1.078 178.378 177.584 -0.474 0.000 1.175 360 A CA 2.096 53.883 52.037 -0.416 0.000 0.627 360 A CB -0.404 18.195 19.000 -0.669 0.000 0.815 360 A HN 1.065 nan 8.150 nan 0.000 0.443 361 H N -1.960 117.155 119.070 0.076 0.000 2.621 361 H HA 0.669 5.240 4.556 0.025 0.000 0.360 361 H C -0.576 174.795 175.328 0.073 0.000 1.163 361 H CA 0.222 56.307 56.048 0.063 0.000 1.194 361 H CB 1.493 31.291 29.762 0.060 0.000 1.649 361 H HN 0.196 nan 8.280 nan 0.000 0.532 362 T N 0.895 115.542 114.554 0.156 0.000 2.700 362 T HA 0.312 4.678 4.350 0.026 0.000 0.307 362 T C -1.527 173.180 174.700 0.011 0.000 1.580 362 T CA -0.934 61.213 62.100 0.077 0.000 0.992 362 T CB 1.483 70.388 68.868 0.063 0.000 1.577 362 T HN 0.918 nan 8.240 nan 0.000 0.496 363 N N 0.374 119.012 118.700 -0.103 0.000 2.405 363 N HA 0.494 5.250 4.740 0.026 0.000 0.285 363 N C 0.108 175.544 175.510 -0.124 0.000 1.262 363 N CA -0.721 52.240 53.050 -0.148 0.000 0.773 363 N CB 0.776 39.071 38.487 -0.320 0.000 1.490 363 N HN 0.370 nan 8.380 nan 0.000 0.486 364 D N -0.178 120.216 120.400 -0.010 0.000 2.149 364 D HA -0.120 4.536 4.640 0.026 0.000 0.198 364 D C 1.667 177.955 176.300 -0.021 0.000 0.990 364 D CA 1.090 55.188 54.000 0.163 0.000 0.839 364 D CB -0.173 40.778 40.800 0.252 0.000 0.948 364 D HN 0.379 nan 8.370 nan 0.000 0.460 365 V N 1.125 120.849 119.914 -0.316 0.000 2.261 365 V HA -0.252 3.884 4.120 0.026 0.000 0.246 365 V C 2.384 178.169 176.094 -0.514 0.000 1.047 365 V CA 1.548 63.554 62.300 -0.489 0.000 1.015 365 V CB -0.435 30.824 31.823 -0.940 0.000 0.642 365 V HN 0.162 nan 8.190 nan 0.000 0.446 366 K N -0.203 119.807 120.400 -0.650 0.000 2.001 366 K HA -0.305 4.031 4.320 0.026 0.000 0.214 366 K C 2.384 178.833 176.600 -0.252 0.000 1.050 366 K CA 2.238 58.301 56.287 -0.374 0.000 0.934 366 K CB -0.328 32.000 32.500 -0.286 0.000 0.718 366 K HN 0.446 nan 8.250 nan 0.000 0.443 367 Q N 0.683 120.377 119.800 -0.177 0.000 2.077 367 Q HA -0.218 4.138 4.340 0.026 0.000 0.206 367 Q C 2.185 177.820 176.000 -0.608 0.000 0.989 367 Q CA 1.635 57.354 55.803 -0.140 0.000 0.853 367 Q CB -0.149 28.724 28.738 0.224 0.000 0.907 367 Q HN 0.209 nan 8.270 nan 0.000 0.418 368 L N 0.000 120.768 121.223 -0.758 0.000 2.012 368 L HA -0.182 4.174 4.340 0.026 0.000 0.210 368 L C 2.116 178.502 176.870 -0.807 0.000 1.073 368 L CA 2.270 56.422 54.840 -1.146 0.000 0.748 368 L CB -0.983 40.623 42.059 -0.756 0.000 0.891 368 L HN 0.165 nan 8.230 nan 0.000 0.431 369 T N -0.388 113.857 114.554 -0.516 0.000 2.720 369 T HA -0.195 4.171 4.350 0.026 0.000 0.268 369 T C 1.686 176.124 174.700 -0.437 0.000 1.037 369 T CA 1.863 63.728 62.100 -0.391 0.000 1.144 369 T CB -0.247 68.555 68.868 -0.109 0.000 0.864 369 T HN 0.499 nan 8.240 nan 0.000 0.444 370 E N 0.907 120.855 120.200 -0.420 0.000 2.150 370 E HA 0.013 4.379 4.350 0.026 0.000 0.193 370 E C 2.502 178.674 176.600 -0.712 0.000 0.985 370 E CA 0.830 57.005 56.400 -0.376 0.000 0.814 370 E CB -0.188 29.421 29.700 -0.153 0.000 0.752 370 E HN 0.470 nan 8.360 nan 0.000 0.466 371 A N 0.860 122.995 122.820 -1.143 0.000 1.933 371 A HA -0.136 4.199 4.320 0.026 0.000 0.218 371 A C 2.461 179.581 177.584 -0.773 0.000 1.175 371 A CA 1.029 52.244 52.037 -1.369 0.000 0.628 371 A CB -0.583 17.601 19.000 -1.360 0.000 0.814 371 A HN 0.127 nan 8.150 nan 0.000 0.444 372 V N -0.195 119.276 119.914 -0.739 0.000 2.407 372 V HA -0.253 3.883 4.120 0.026 0.000 0.248 372 V C 2.725 178.499 176.094 -0.533 0.000 1.055 372 V CA 2.326 64.156 62.300 -0.783 0.000 1.049 372 V CB -0.586 30.605 31.823 -1.054 0.000 0.662 372 V HN 0.691 nan 8.190 nan 0.000 0.455 373 Q N 0.443 119.996 119.800 -0.413 0.000 2.123 373 Q HA -0.143 4.213 4.340 0.026 0.000 0.199 373 Q C 2.267 178.172 176.000 -0.159 0.000 0.966 373 Q CA 1.568 57.229 55.803 -0.237 0.000 0.845 373 Q CB -0.401 28.238 28.738 -0.166 0.000 0.907 373 Q HN 0.444 nan 8.270 nan 0.000 0.439 374 K N 0.410 120.695 120.400 -0.192 0.000 2.057 374 K HA -0.113 4.223 4.320 0.026 0.000 0.207 374 K C 1.939 178.471 176.600 -0.114 0.000 1.049 374 K CA 1.454 57.688 56.287 -0.089 0.000 0.931 374 K CB -0.391 32.109 32.500 0.000 0.000 0.714 374 K HN 0.384 nan 8.250 nan 0.000 0.440 375 I N 0.794 121.243 120.570 -0.201 0.000 2.315 375 I HA -0.237 3.949 4.170 0.026 0.000 0.248 375 I C 2.209 178.320 176.117 -0.010 0.000 1.117 375 I CA 1.254 62.440 61.300 -0.190 0.000 1.404 375 I CB -0.505 37.382 38.000 -0.188 0.000 1.071 375 I HN 0.166 nan 8.210 nan 0.000 0.419 376 T N 0.384 114.974 114.554 0.059 0.000 2.622 376 T HA -0.192 4.174 4.350 0.026 0.000 0.266 376 T C 1.930 176.644 174.700 0.024 0.000 1.047 376 T CA 2.288 64.439 62.100 0.084 0.000 1.159 376 T CB -0.450 68.436 68.868 0.030 0.000 0.863 376 T HN 0.370 nan 8.240 nan 0.000 0.422 377 T N 1.602 116.152 114.554 -0.007 0.000 2.665 377 T HA -0.167 4.199 4.350 0.026 0.000 0.268 377 T C 1.889 176.571 174.700 -0.030 0.000 1.035 377 T CA 1.627 63.720 62.100 -0.011 0.000 1.151 377 T CB -0.379 68.484 68.868 -0.008 0.000 0.862 377 T HN 0.527 nan 8.240 nan 0.000 0.438 378 E N 0.574 120.748 120.200 -0.043 0.000 2.097 378 E HA -0.161 4.205 4.350 0.026 0.000 0.196 378 E C 2.354 178.864 176.600 -0.151 0.000 1.000 378 E CA 1.418 57.766 56.400 -0.086 0.000 0.804 378 E CB -0.071 29.587 29.700 -0.070 0.000 0.740 378 E HN 0.391 nan 8.360 nan 0.000 0.454 379 S N 0.446 116.129 115.700 -0.028 0.000 2.368 379 S HA -0.096 4.390 4.470 0.026 0.000 0.224 379 S C 1.968 176.578 174.600 0.017 0.000 1.029 379 S CA 0.890 59.156 58.200 0.111 0.000 0.988 379 S CB -0.181 63.200 63.200 0.301 0.000 0.838 379 S HN 0.306 nan 8.310 nan 0.000 0.462 380 I N 1.272 121.842 120.570 0.000 0.000 2.264 380 I HA -0.153 4.032 4.170 0.026 0.000 0.248 380 I C 2.107 178.176 176.117 -0.079 0.000 1.111 380 I CA 0.964 62.257 61.300 -0.011 0.000 1.382 380 I CB -0.483 37.519 38.000 0.003 0.000 1.060 380 I HN 0.170 nan 8.210 nan 0.000 0.418 381 V N 1.041 120.878 119.914 -0.130 0.000 2.358 381 V HA -0.236 3.900 4.120 0.026 0.000 0.246 381 V C 2.176 178.093 176.094 -0.294 0.000 1.047 381 V CA 1.771 63.971 62.300 -0.165 0.000 1.035 381 V CB -0.211 31.526 31.823 -0.144 0.000 0.658 381 V HN 0.330 nan 8.190 nan 0.000 0.452 382 I N -1.920 118.328 120.570 -0.537 0.000 2.494 382 I HA -0.074 4.112 4.170 0.026 0.000 0.250 382 I C 1.781 177.314 176.117 -0.973 0.000 1.112 382 I CA 1.089 61.838 61.300 -0.918 0.000 1.438 382 I CB -0.091 36.929 38.000 -1.634 0.000 1.111 382 I HN 0.386 nan 8.210 nan 0.000 0.431 383 W N 0.548 121.665 121.300 -0.305 0.000 2.870 383 W HA 0.400 5.075 4.660 0.026 0.000 0.358 383 W C 1.342 177.709 176.519 -0.253 0.000 1.043 383 W CA 0.299 57.371 57.345 -0.455 0.000 1.692 383 W CB -0.349 28.733 29.460 -0.629 0.000 1.100 383 W HN 0.274 nan 8.180 nan 0.000 0.557 384 G N 2.814 111.605 108.800 -0.014 0.000 2.233 384 G HA2 -0.336 3.640 3.960 0.026 0.000 0.270 384 G HA3 -0.336 3.640 3.960 0.026 0.000 0.270 384 G C 0.221 175.153 174.900 0.053 0.000 1.011 384 G CA 1.330 46.439 45.100 0.015 0.000 0.762 384 G HN 0.408 nan 8.290 nan 0.000 0.511 385 K N -1.716 118.733 120.400 0.081 0.000 2.575 385 K HA 0.680 5.016 4.320 0.026 0.000 0.279 385 K C -0.402 176.237 176.600 0.065 0.000 0.969 385 K CA -0.463 55.865 56.287 0.068 0.000 0.868 385 K CB 0.955 33.496 32.500 0.068 0.000 1.457 385 K HN 0.466 nan 8.250 nan 0.000 0.426 386 T N -0.447 114.127 114.554 0.032 0.000 2.875 386 T HA 0.508 4.874 4.350 0.026 0.000 0.284 386 T C -1.956 172.690 174.700 -0.089 0.000 0.995 386 T CA -1.493 60.612 62.100 0.009 0.000 1.060 386 T CB 0.977 69.876 68.868 0.052 0.000 0.967 386 T HN 0.518 nan 8.240 nan 0.000 0.476 387 P HA 0.323 nan 4.420 nan 0.000 0.276 387 P C -0.837 176.209 177.300 -0.424 0.000 1.252 387 P CA -0.771 62.069 63.100 -0.434 0.000 0.802 387 P CB 0.837 32.128 31.700 -0.682 0.000 1.035 388 K N 0.998 121.186 120.400 -0.353 0.000 2.234 388 K HA 0.382 4.718 4.320 0.026 0.000 0.282 388 K C -0.288 176.148 176.600 -0.273 0.000 1.039 388 K CA -0.259 55.917 56.287 -0.184 0.000 0.928 388 K CB 0.349 32.770 32.500 -0.132 0.000 1.039 388 K HN 0.320 nan 8.250 nan 0.000 0.470 389 F N 1.766 121.660 119.950 -0.093 0.000 2.397 389 F HA 0.285 4.826 4.527 0.024 0.000 0.331 389 F C 0.745 176.550 175.800 0.008 0.000 1.090 389 F CA -0.559 57.393 58.000 -0.079 0.000 1.065 389 F CB 1.083 40.009 39.000 -0.124 0.000 1.184 389 F HN 0.064 nan 8.300 nan 0.000 0.499 390 K N 4.657 125.171 120.400 0.191 0.000 2.464 390 K HA 0.478 4.814 4.320 0.026 0.000 0.252 390 K C -1.182 175.517 176.600 0.164 0.000 1.000 390 K CA -0.204 56.174 56.287 0.151 0.000 0.951 390 K CB 1.333 33.884 32.500 0.085 0.000 1.183 390 K HN 0.556 nan 8.250 nan 0.000 0.445 391 L N 4.096 125.454 121.223 0.225 0.000 2.346 391 L HA 0.451 4.806 4.340 0.026 0.000 0.274 391 L C -1.704 175.261 176.870 0.158 0.000 1.007 391 L CA -2.054 52.862 54.840 0.126 0.000 0.818 391 L CB 2.133 44.127 42.059 -0.108 0.000 1.284 391 L HN 0.241 nan 8.230 nan 0.000 0.424 392 P HA 0.149 nan 4.420 nan 0.000 0.249 392 P C -0.351 177.169 177.300 0.366 0.000 1.593 392 P CA 0.437 63.626 63.100 0.148 0.000 0.896 392 P CB 0.334 32.112 31.700 0.129 0.000 1.581 393 I N -0.467 120.381 120.570 0.464 0.000 2.608 393 I HA 0.289 4.475 4.170 0.026 0.000 0.295 393 I C -0.606 175.858 176.117 0.579 0.000 1.049 393 I CA -1.189 60.346 61.300 0.391 0.000 1.063 393 I CB 2.711 40.781 38.000 0.118 0.000 1.248 393 I HN -0.186 nan 8.210 nan 0.000 0.424 394 Q N 5.764 125.701 119.800 0.229 0.000 2.235 394 Q HA 0.296 4.652 4.340 0.026 0.000 0.250 394 Q C 0.492 176.691 176.000 0.330 0.000 0.909 394 Q CA -0.823 54.984 55.803 0.007 0.000 0.910 394 Q CB 1.767 30.294 28.738 -0.351 0.000 1.223 394 Q HN 0.516 nan 8.270 nan 0.000 0.432 395 K N 1.819 122.418 120.400 0.331 0.000 2.044 395 K HA -0.290 4.046 4.320 0.026 0.000 0.210 395 K C 1.663 178.497 176.600 0.390 0.000 1.049 395 K CA 1.768 58.322 56.287 0.444 0.000 0.927 395 K CB -0.042 32.544 32.500 0.143 0.000 0.713 395 K HN 0.744 nan 8.250 nan 0.000 0.443 396 E N 0.790 121.110 120.200 0.201 0.000 2.049 396 E HA -0.202 4.164 4.350 0.026 0.000 0.198 396 E C 1.782 178.495 176.600 0.189 0.000 1.007 396 E CA 2.108 58.602 56.400 0.156 0.000 0.809 396 E CB -0.007 29.727 29.700 0.057 0.000 0.749 396 E HN 0.247 nan 8.360 nan 0.000 0.450 397 T N 0.104 114.764 114.554 0.177 0.000 2.622 397 T HA -0.213 4.153 4.350 0.026 0.000 0.266 397 T C 1.096 175.956 174.700 0.266 0.000 1.047 397 T CA 1.517 63.719 62.100 0.171 0.000 1.159 397 T CB -0.704 68.242 68.868 0.130 0.000 0.863 397 T HN 0.433 nan 8.240 nan 0.000 0.422 398 W N 1.875 123.286 121.300 0.184 0.000 2.311 398 W HA -0.182 4.491 4.660 0.022 0.000 0.326 398 W C 2.515 179.263 176.519 0.381 0.000 1.239 398 W CA 1.764 59.242 57.345 0.223 0.000 1.258 398 W CB -0.641 28.916 29.460 0.163 0.000 1.165 398 W HN 0.368 nan 8.180 nan 0.000 0.466 399 E N -0.953 119.632 120.200 0.641 0.000 2.108 399 E HA -0.315 4.051 4.350 0.026 0.000 0.203 399 E C 2.037 178.755 176.600 0.198 0.000 1.022 399 E CA 2.744 59.518 56.400 0.623 0.000 0.823 399 E CB -0.541 29.498 29.700 0.566 0.000 0.744 399 E HN 0.209 nan 8.360 nan 0.000 0.456 400 T N 0.656 115.292 114.554 0.138 0.000 2.607 400 T HA -0.224 4.142 4.350 0.026 0.000 0.267 400 T C 1.206 175.902 174.700 -0.007 0.000 1.049 400 T CA 1.532 63.650 62.100 0.030 0.000 1.162 400 T CB -0.644 68.261 68.868 0.063 0.000 0.863 400 T HN 0.508 nan 8.240 nan 0.000 0.424 401 W N 0.776 122.000 121.300 -0.125 0.000 2.342 401 W HA -0.196 4.483 4.660 0.032 0.000 0.297 401 W C 2.066 178.469 176.519 -0.194 0.000 1.213 401 W CA 1.369 58.602 57.345 -0.187 0.000 1.251 401 W CB -0.751 28.560 29.460 -0.248 0.000 1.136 401 W HN 0.467 nan 8.180 nan 0.000 0.526 402 W N 2.796 123.756 121.300 -0.567 0.000 2.311 402 W HA -0.252 4.422 4.660 0.024 0.000 0.326 402 W C 2.168 178.401 176.519 -0.477 0.000 1.239 402 W CA 3.677 60.612 57.345 -0.684 0.000 1.258 402 W CB -1.141 27.853 29.460 -0.777 0.000 1.165 402 W HN -0.222 nan 8.180 nan 0.000 0.466 403 T N 1.463 115.654 114.554 -0.604 0.000 3.163 403 T HA -0.152 4.214 4.350 0.026 0.000 0.260 403 T C 1.246 175.727 174.700 -0.365 0.000 1.156 403 T CA 1.446 63.166 62.100 -0.634 0.000 1.072 403 T CB -0.417 68.010 68.868 -0.734 0.000 0.937 403 T HN 0.651 nan 8.240 nan 0.000 0.528 404 E N -0.703 119.280 120.200 -0.361 0.000 2.460 404 E HA 0.053 4.419 4.350 0.026 0.000 0.200 404 E C 0.037 176.459 176.600 -0.295 0.000 1.011 404 E CA -0.433 55.799 56.400 -0.280 0.000 0.912 404 E CB 0.009 29.564 29.700 -0.242 0.000 0.953 404 E HN 0.397 nan 8.360 nan 0.000 0.494 405 Y N 2.537 122.433 120.300 -0.674 0.000 2.304 405 Y HA 0.053 4.620 4.550 0.030 0.000 0.328 405 Y C 0.968 176.607 175.900 -0.434 0.000 1.123 405 Y CA -1.895 55.753 58.100 -0.753 0.000 1.218 405 Y CB 0.600 38.370 38.460 -1.150 0.000 1.207 405 Y HN 0.193 nan 8.280 nan 0.000 0.495 406 W N 3.366 124.328 121.300 -0.563 0.000 2.595 406 W HA 0.026 4.703 4.660 0.028 0.000 0.257 406 W C -0.307 175.976 176.519 -0.394 0.000 1.267 406 W CA 0.066 57.162 57.345 -0.414 0.000 1.300 406 W CB -0.174 29.064 29.460 -0.371 0.000 1.120 406 W HN 0.519 nan 8.180 nan 0.000 0.618 407 Q N 1.365 120.356 119.800 -1.348 0.000 2.214 407 Q HA 0.551 4.907 4.340 0.026 0.000 0.251 407 Q C -0.378 175.437 176.000 -0.307 0.000 0.936 407 Q CA -0.382 54.896 55.803 -0.875 0.000 0.894 407 Q CB 1.888 29.734 28.738 -1.486 0.000 1.252 407 Q HN 0.051 nan 8.270 nan 0.000 0.448 408 A N 1.886 124.647 122.820 -0.098 0.000 2.293 408 A HA 0.699 5.035 4.320 0.026 0.000 0.302 408 A C -0.446 177.158 177.584 0.034 0.000 1.119 408 A CA -0.110 51.931 52.037 0.006 0.000 0.823 408 A CB 1.625 20.646 19.000 0.035 0.000 1.097 408 A HN 0.656 nan 8.150 nan 0.000 0.491 409 T N 0.702 115.298 114.554 0.071 0.000 2.893 409 T HA 0.479 4.845 4.350 0.026 0.000 0.337 409 T C -1.902 172.957 174.700 0.266 0.000 1.587 409 T CA -0.367 61.812 62.100 0.133 0.000 1.066 409 T CB 0.704 69.649 68.868 0.128 0.000 1.414 409 T HN 0.796 nan 8.240 nan 0.000 0.488 410 W N 4.826 126.122 121.300 -0.006 0.000 2.882 410 W HA 0.784 5.461 4.660 0.029 0.000 0.345 410 W C -1.896 174.559 176.519 -0.106 0.000 1.125 410 W CA -1.241 56.084 57.345 -0.033 0.000 1.167 410 W CB 1.419 30.848 29.460 -0.052 0.000 1.431 410 W HN 0.578 nan 8.180 nan 0.000 0.543 411 I N 5.763 125.687 120.570 -1.076 0.000 2.563 411 I HA 0.141 4.327 4.170 0.026 0.000 0.285 411 I C -1.817 173.362 176.117 -1.563 0.000 1.123 411 I CA -1.854 58.704 61.300 -1.236 0.000 1.059 411 I CB 2.142 39.334 38.000 -1.346 0.000 1.229 411 I HN 0.103 nan 8.210 nan 0.000 0.442 412 P HA -0.027 nan 4.420 nan 0.000 0.276 412 P C -0.285 176.838 177.300 -0.296 0.000 1.264 412 P CA -0.054 62.701 63.100 -0.575 0.000 0.815 412 P CB 0.450 32.039 31.700 -0.185 0.000 1.121 413 E N -0.025 120.115 120.200 -0.099 0.000 2.608 413 E HA -0.033 4.333 4.350 0.026 0.000 0.259 413 E C -0.421 176.230 176.600 0.084 0.000 0.951 413 E CA 0.955 57.330 56.400 -0.041 0.000 0.945 413 E CB -0.032 29.653 29.700 -0.025 0.000 0.916 413 E HN 0.407 nan 8.360 nan 0.000 0.477 414 W N 2.846 124.041 121.300 -0.176 0.000 3.479 414 W HA 0.361 5.033 4.660 0.020 0.000 0.304 414 W C -1.450 175.013 176.519 -0.092 0.000 1.243 414 W CA -0.923 56.343 57.345 -0.133 0.000 1.202 414 W CB 0.321 29.625 29.460 -0.259 0.000 1.346 414 W HN 0.548 nan 8.180 nan 0.000 0.539 415 E N 2.853 123.056 120.200 0.004 0.000 2.212 415 E HA 0.536 4.902 4.350 0.026 0.000 0.268 415 E C -1.505 175.188 176.600 0.155 0.000 0.902 415 E CA -0.848 55.471 56.400 -0.135 0.000 0.779 415 E CB 2.664 32.328 29.700 -0.061 0.000 1.172 415 E HN 0.255 nan 8.360 nan 0.000 0.409 416 F N 3.370 123.290 119.950 -0.051 0.000 2.518 416 F HA 0.306 4.839 4.527 0.010 0.000 0.359 416 F C -0.795 175.075 175.800 0.118 0.000 1.118 416 F CA -0.280 57.821 58.000 0.167 0.000 1.287 416 F CB 1.287 40.347 39.000 0.100 0.000 1.132 416 F HN 0.314 nan 8.300 nan 0.000 0.587 417 V N 7.555 126.958 119.914 -0.852 0.000 2.419 417 V HA 0.252 4.388 4.120 0.026 0.000 0.287 417 V C -0.605 174.804 176.094 -1.143 0.000 1.017 417 V CA -0.835 61.034 62.300 -0.718 0.000 0.844 417 V CB 0.996 32.679 31.823 -0.232 0.000 1.011 417 V HN 0.857 nan 8.190 nan 0.000 0.429 418 N N 4.640 122.719 118.700 -1.035 0.000 2.605 418 N HA 0.123 4.879 4.740 0.026 0.000 0.282 418 N C -0.490 174.915 175.510 -0.175 0.000 1.206 418 N CA 0.299 53.064 53.050 -0.475 0.000 1.074 418 N CB 0.149 38.649 38.487 0.022 0.000 1.434 418 N HN 0.742 nan 8.380 nan 0.000 0.506 419 T N 3.635 118.100 114.554 -0.148 0.000 3.038 419 T HA 0.303 4.669 4.350 0.026 0.000 0.344 419 T C -2.547 172.158 174.700 0.008 0.000 1.054 419 T CA -1.012 61.063 62.100 -0.042 0.000 1.092 419 T CB 1.831 70.678 68.868 -0.034 0.000 1.031 419 T HN 0.247 nan 8.240 nan 0.000 0.482 420 P HA 0.156 nan 4.420 nan 0.000 0.267 420 P C -2.303 175.016 177.300 0.033 0.000 1.201 420 P CA -0.933 62.193 63.100 0.044 0.000 0.775 420 P CB -0.156 31.568 31.700 0.039 0.000 0.854 421 P HA 0.180 nan 4.420 nan 0.000 0.286 421 P C -0.728 176.618 177.300 0.076 0.000 1.269 421 P CA 0.006 63.132 63.100 0.044 0.000 0.787 421 P CB 0.702 32.419 31.700 0.028 0.000 0.920 422 L N 3.393 124.674 121.223 0.096 0.000 2.380 422 L HA 0.219 4.575 4.340 0.026 0.000 0.273 422 L C 1.056 177.995 176.870 0.116 0.000 1.138 422 L CA -1.020 53.913 54.840 0.155 0.000 0.832 422 L CB 1.053 43.236 42.059 0.207 0.000 1.124 422 L HN 0.265 nan 8.230 nan 0.000 0.454 423 V N 1.598 121.609 119.914 0.161 0.000 2.614 423 V HA 0.500 4.635 4.120 0.026 0.000 0.291 423 V C -0.088 176.045 176.094 0.065 0.000 1.049 423 V CA -0.420 61.967 62.300 0.144 0.000 1.038 423 V CB 0.866 32.822 31.823 0.222 0.000 0.980 423 V HN 0.983 nan 8.190 nan 0.000 0.481 424 K N 3.993 124.390 120.400 -0.004 0.000 2.428 424 K HA 0.763 5.099 4.320 0.026 0.000 0.279 424 K C -1.648 174.893 176.600 -0.098 0.000 1.041 424 K CA -1.193 55.038 56.287 -0.092 0.000 0.887 424 K CB 1.828 34.197 32.500 -0.218 0.000 1.535 424 K HN 0.542 nan 8.250 nan 0.000 0.417 425 L N 1.481 122.635 121.223 -0.115 0.000 2.296 425 L HA 0.373 4.729 4.340 0.026 0.000 0.286 425 L C -0.223 176.611 176.870 -0.061 0.000 1.023 425 L CA -0.670 54.140 54.840 -0.051 0.000 0.812 425 L CB 0.904 42.931 42.059 -0.053 0.000 1.223 425 L HN 0.689 nan 8.230 nan 0.000 0.421 426 W N 2.744 124.021 121.300 -0.038 0.000 2.800 426 W HA 0.038 4.714 4.660 0.026 0.000 0.249 426 W C 0.095 176.744 176.519 0.215 0.000 1.294 426 W CA -0.062 57.342 57.345 0.099 0.000 1.402 426 W CB -0.227 29.337 29.460 0.173 0.000 1.126 426 W HN 0.476 nan 8.180 nan 0.000 0.652 427 Y N -2.994 117.436 120.300 0.216 0.000 2.713 427 Y HA 0.617 5.181 4.550 0.024 0.000 0.335 427 Y C -1.121 174.851 175.900 0.119 0.000 1.222 427 Y CA -2.224 55.962 58.100 0.142 0.000 1.061 427 Y CB 0.499 39.039 38.460 0.134 0.000 1.314 427 Y HN -0.164 nan 8.280 nan 0.000 0.453 428 Q N 1.830 121.782 119.800 0.254 0.000 2.284 428 Q HA 0.527 4.883 4.340 0.026 0.000 0.269 428 Q C -1.772 174.354 176.000 0.209 0.000 1.026 428 Q CA -0.923 54.972 55.803 0.153 0.000 0.831 428 Q CB 3.279 32.071 28.738 0.089 0.000 1.322 428 Q HN 0.746 nan 8.270 nan 0.000 0.419 429 L N 2.257 123.591 121.223 0.185 0.000 2.380 429 L HA 0.194 4.550 4.340 0.026 0.000 0.273 429 L C 0.631 177.588 176.870 0.144 0.000 1.138 429 L CA -0.481 54.452 54.840 0.154 0.000 0.832 429 L CB 0.245 42.364 42.059 0.100 0.000 1.124 429 L HN 0.398 nan 8.230 nan 0.000 0.454 430 E N 2.035 122.344 120.200 0.183 0.000 2.436 430 E HA -0.068 4.298 4.350 0.026 0.000 0.262 430 E C 0.467 177.226 176.600 0.266 0.000 1.063 430 E CA 0.127 56.649 56.400 0.203 0.000 0.944 430 E CB 0.667 30.500 29.700 0.222 0.000 0.950 430 E HN 0.330 nan 8.360 nan 0.000 0.444 431 K N 0.736 121.252 120.400 0.192 0.000 2.314 431 K HA 0.036 4.372 4.320 0.026 0.000 0.198 431 K C 0.050 176.809 176.600 0.265 0.000 1.045 431 K CA 0.761 57.165 56.287 0.195 0.000 0.988 431 K CB 0.456 33.013 32.500 0.095 0.000 0.783 431 K HN 0.276 nan 8.250 nan 0.000 0.484 432 E N 0.235 120.503 120.200 0.112 0.000 2.288 432 E HA 0.273 4.639 4.350 0.026 0.000 0.268 432 E C -2.675 173.564 176.600 -0.602 0.000 0.885 432 E CA -2.657 53.632 56.400 -0.185 0.000 0.767 432 E CB 1.381 31.014 29.700 -0.112 0.000 1.220 432 E HN -0.117 nan 8.360 nan 0.000 0.427 433 P HA 0.050 nan 4.420 nan 0.000 0.265 433 P C -0.017 177.069 177.300 -0.357 0.000 1.187 433 P CA 0.287 62.764 63.100 -1.039 0.000 0.766 433 P CB 0.543 31.793 31.700 -0.749 0.000 0.820 434 I N 2.279 122.751 120.570 -0.164 0.000 2.416 434 I HA 0.096 4.282 4.170 0.026 0.000 0.288 434 I C 0.625 176.718 176.117 -0.040 0.000 1.051 434 I CA -0.815 60.452 61.300 -0.055 0.000 1.375 434 I CB 0.803 38.812 38.000 0.016 0.000 1.407 434 I HN 0.047 nan 8.210 nan 0.000 0.516 435 V N 5.888 125.781 119.914 -0.034 0.000 2.530 435 V HA 0.346 4.482 4.120 0.026 0.000 0.282 435 V C 1.227 177.320 176.094 -0.000 0.000 1.048 435 V CA 0.477 62.765 62.300 -0.020 0.000 0.997 435 V CB 0.578 32.389 31.823 -0.021 0.000 0.987 435 V HN 1.149 nan 8.190 nan 0.000 0.477 436 G N 3.511 112.315 108.800 0.007 0.000 2.184 436 G HA2 -0.133 3.843 3.960 0.026 0.000 0.264 436 G HA3 -0.133 3.843 3.960 0.026 0.000 0.264 436 G C 0.335 175.252 174.900 0.028 0.000 0.975 436 G CA 0.163 45.272 45.100 0.015 0.000 0.642 436 G HN 1.536 nan 8.290 nan 0.000 0.536 437 A N 0.185 123.026 122.820 0.035 0.000 2.274 437 A HA 0.701 5.036 4.320 0.026 0.000 0.309 437 A C 0.415 178.047 177.584 0.080 0.000 1.226 437 A CA 0.389 52.462 52.037 0.061 0.000 0.853 437 A CB 0.607 19.644 19.000 0.062 0.000 1.146 437 A HN 0.632 nan 8.150 nan 0.000 0.518 438 E N 1.402 121.664 120.200 0.104 0.000 2.459 438 E HA 0.109 4.475 4.350 0.026 0.000 0.264 438 E C -0.612 176.073 176.600 0.143 0.000 1.055 438 E CA 0.556 57.008 56.400 0.086 0.000 0.957 438 E CB 0.404 30.143 29.700 0.065 0.000 0.952 438 E HN 0.541 nan 8.360 nan 0.000 0.448 439 T N 4.348 118.938 114.554 0.059 0.000 2.791 439 T HA 0.339 4.705 4.350 0.026 0.000 0.288 439 T C -1.013 173.735 174.700 0.080 0.000 0.999 439 T CA -0.420 61.752 62.100 0.120 0.000 0.952 439 T CB 0.055 69.004 68.868 0.134 0.000 0.938 439 T HN 0.224 nan 8.240 nan 0.000 0.444 440 F N 2.752 122.698 119.950 -0.007 0.000 2.405 440 F HA 0.435 4.979 4.527 0.028 0.000 0.355 440 F C -0.211 175.580 175.800 -0.015 0.000 1.121 440 F CA -1.128 56.881 58.000 0.015 0.000 1.112 440 F CB 0.764 39.663 39.000 -0.169 0.000 1.126 440 F HN 0.500 nan 8.300 nan 0.000 0.481 441 Y N 3.244 123.657 120.300 0.189 0.000 2.491 441 Y HA 0.464 5.030 4.550 0.027 0.000 0.334 441 Y C 0.032 176.042 175.900 0.184 0.000 0.969 441 Y CA -1.250 56.934 58.100 0.140 0.000 1.241 441 Y CB 1.034 39.541 38.460 0.078 0.000 1.105 441 Y HN 0.390 nan 8.280 nan 0.000 0.503 442 V N 0.715 120.775 119.914 0.243 0.000 2.532 442 V HA 0.714 4.850 4.120 0.026 0.000 0.295 442 V C -0.516 175.676 176.094 0.165 0.000 1.041 442 V CA -0.350 62.088 62.300 0.230 0.000 0.926 442 V CB 2.016 33.950 31.823 0.185 0.000 0.992 442 V HN 0.659 nan 8.190 nan 0.000 0.457 456 G N -0.650 108.203 108.800 0.088 0.000 2.554 456 G HA2 0.749 4.725 3.960 0.026 0.000 0.306 456 G HA3 0.749 4.725 3.960 0.026 0.000 0.306 456 G C -1.246 173.756 174.900 0.170 0.000 1.320 456 G CA 0.222 45.358 45.100 0.060 0.000 0.800 456 G HN 1.623 nan 8.290 nan 0.000 0.481 457 Y N -2.289 118.072 120.300 0.101 0.000 2.689 457 Y HA 0.801 5.367 4.550 0.027 0.000 0.333 457 Y C -1.238 174.728 175.900 0.110 0.000 1.208 457 Y CA -1.673 56.514 58.100 0.144 0.000 1.055 457 Y CB 1.296 39.897 38.460 0.235 0.000 1.304 457 Y HN 0.775 nan 8.280 nan 0.000 0.455 458 V N 1.150 121.309 119.914 0.408 0.000 2.888 458 V HA 0.787 4.923 4.120 0.026 0.000 0.309 458 V C -0.371 175.861 176.094 0.228 0.000 1.114 458 V CA -0.235 62.186 62.300 0.203 0.000 0.940 458 V CB 1.432 33.288 31.823 0.054 0.000 1.021 458 V HN 1.184 nan 8.190 nan 0.000 0.426 459 T N -0.879 113.698 114.554 0.038 0.000 2.930 459 T HA 0.337 4.703 4.350 0.026 0.000 0.290 459 T C 0.949 175.599 174.700 -0.084 0.000 1.052 459 T CA -0.213 61.808 62.100 -0.132 0.000 1.017 459 T CB 1.809 70.329 68.868 -0.580 0.000 1.137 459 T HN 0.762 nan 8.240 nan 0.000 0.511 460 N N 1.495 120.169 118.700 -0.043 0.000 2.309 460 N HA -0.135 4.621 4.740 0.026 0.000 0.182 460 N C 1.137 176.612 175.510 -0.058 0.000 1.018 460 N CA 0.626 53.654 53.050 -0.036 0.000 0.876 460 N CB -0.320 38.185 38.487 0.030 0.000 0.972 460 N HN 0.645 nan 8.380 nan 0.000 0.434 461 R N 0.218 120.667 120.500 -0.084 0.000 2.391 461 R HA 0.116 4.471 4.340 0.026 0.000 0.225 461 R C 0.951 177.215 176.300 -0.060 0.000 1.079 461 R CA 0.422 56.482 56.100 -0.066 0.000 1.147 461 R CB -0.334 29.925 30.300 -0.070 0.000 1.103 461 R HN 0.510 nan 8.270 nan 0.000 0.499 462 G N 1.434 110.196 108.800 -0.063 0.000 2.347 462 G HA2 -0.409 3.567 3.960 0.026 0.000 0.247 462 G HA3 -0.409 3.567 3.960 0.026 0.000 0.247 462 G C 0.418 175.292 174.900 -0.043 0.000 1.037 462 G CA 0.398 45.467 45.100 -0.051 0.000 0.622 462 G HN 0.473 nan 8.290 nan 0.000 0.521 463 R N 1.500 121.976 120.500 -0.040 0.000 2.784 463 R HA 0.505 4.861 4.340 0.026 0.000 0.266 463 R C 0.593 176.906 176.300 0.022 0.000 1.044 463 R CA 1.047 57.150 56.100 0.004 0.000 1.151 463 R CB 0.141 30.467 30.300 0.044 0.000 1.037 463 R HN 0.745 nan 8.270 nan 0.000 0.478 464 Q N 0.959 120.735 119.800 -0.041 0.000 2.841 464 Q HA 0.366 4.722 4.340 0.026 0.000 0.309 464 Q C -1.866 173.824 176.000 -0.517 0.000 0.868 464 Q CA -1.288 54.318 55.803 -0.328 0.000 0.760 464 Q CB 1.413 30.029 28.738 -0.203 0.000 1.454 464 Q HN 0.572 nan 8.270 nan 0.000 0.449 465 K N 0.348 120.304 120.400 -0.740 0.000 2.636 465 K HA 0.521 4.857 4.320 0.026 0.000 0.268 465 K C -2.246 174.153 176.600 -0.336 0.000 0.958 465 K CA -0.536 55.472 56.287 -0.465 0.000 0.875 465 K CB 2.448 34.699 32.500 -0.415 0.000 1.382 465 K HN 0.502 nan 8.250 nan 0.000 0.405 466 V N 3.197 123.016 119.914 -0.158 0.000 2.760 466 V HA 0.629 4.765 4.120 0.026 0.000 0.309 466 V C -0.688 175.385 176.094 -0.036 0.000 1.077 466 V CA -0.744 61.507 62.300 -0.082 0.000 0.910 466 V CB 1.667 33.453 31.823 -0.062 0.000 1.008 466 V HN 0.613 nan 8.190 nan 0.000 0.424 467 V N 1.022 120.933 119.914 -0.005 0.000 3.007 467 V HA 0.837 4.973 4.120 0.026 0.000 0.311 467 V C -0.362 175.745 176.094 0.021 0.000 1.120 467 V CA -0.345 61.962 62.300 0.011 0.000 0.980 467 V CB 2.255 34.093 31.823 0.026 0.000 1.033 467 V HN 0.760 nan 8.190 nan 0.000 0.429 468 T N 4.524 119.090 114.554 0.021 0.000 2.929 468 T HA 0.793 5.158 4.350 0.026 0.000 0.284 468 T C -0.477 174.242 174.700 0.030 0.000 1.014 468 T CA -0.417 61.697 62.100 0.023 0.000 1.051 468 T CB 1.210 70.088 68.868 0.017 0.000 1.028 468 T HN 0.702 nan 8.240 nan 0.000 0.485 469 L N 2.127 123.370 121.223 0.033 0.000 2.422 469 L HA 0.596 4.952 4.340 0.026 0.000 0.264 469 L C 0.319 177.207 176.870 0.030 0.000 0.984 469 L CA -1.028 53.834 54.840 0.036 0.000 0.819 469 L CB 2.512 44.599 42.059 0.047 0.000 1.330 469 L HN 0.757 nan 8.230 nan 0.000 0.410 470 T N -3.454 111.116 114.554 0.027 0.000 2.949 470 T HA 0.395 4.761 4.350 0.026 0.000 0.287 470 T C -0.343 174.371 174.700 0.023 0.000 1.034 470 T CA -0.697 61.417 62.100 0.022 0.000 1.018 470 T CB 1.474 70.353 68.868 0.019 0.000 1.135 470 T HN 0.588 nan 8.240 nan 0.000 0.532 471 D N -0.309 120.103 120.400 0.019 0.000 2.692 471 D HA -0.128 4.527 4.640 0.026 0.000 0.233 471 D C -0.209 176.104 176.300 0.022 0.000 1.172 471 D CA 1.343 55.354 54.000 0.018 0.000 0.636 471 D CB -1.479 39.331 40.800 0.017 0.000 1.028 471 D HN 0.790 nan 8.370 nan 0.000 0.419 472 T N -1.088 113.480 114.554 0.023 0.000 2.861 472 T HA 0.550 4.916 4.350 0.026 0.000 0.287 472 T C 0.030 174.743 174.700 0.022 0.000 1.003 472 T CA -0.092 62.025 62.100 0.028 0.000 0.977 472 T CB 1.762 70.652 68.868 0.036 0.000 0.996 472 T HN 0.165 nan 8.240 nan 0.000 0.448 473 T N 2.894 117.461 114.554 0.021 0.000 2.847 473 T HA 0.314 4.680 4.350 0.026 0.000 0.279 473 T C 1.489 176.194 174.700 0.009 0.000 0.984 473 T CA -0.479 61.626 62.100 0.008 0.000 0.988 473 T CB 0.692 69.558 68.868 -0.002 0.000 1.040 473 T HN 0.579 nan 8.240 nan 0.000 0.528 474 N N 0.998 119.694 118.700 -0.008 0.000 2.043 474 N HA -0.149 4.606 4.740 0.026 0.000 0.193 474 N C 2.007 177.520 175.510 0.005 0.000 1.037 474 N CA 2.065 55.113 53.050 -0.003 0.000 0.851 474 N CB -0.363 38.113 38.487 -0.018 0.000 1.027 474 N HN 0.855 nan 8.380 nan 0.000 0.422 475 Q N 0.587 120.358 119.800 -0.049 0.000 2.435 475 Q HA 0.018 4.374 4.340 0.026 0.000 0.207 475 Q C 1.727 177.804 176.000 0.128 0.000 0.956 475 Q CA 0.876 56.663 55.803 -0.028 0.000 0.917 475 Q CB -0.016 28.444 28.738 -0.463 0.000 0.997 475 Q HN 0.254 nan 8.270 nan 0.000 0.497 476 K N 1.514 121.965 120.400 0.084 0.000 2.103 476 K HA -0.104 4.231 4.320 0.026 0.000 0.204 476 K C 1.977 178.639 176.600 0.104 0.000 1.052 476 K CA 1.746 58.097 56.287 0.107 0.000 0.945 476 K CB 0.008 32.549 32.500 0.068 0.000 0.722 476 K HN 0.399 nan 8.250 nan 0.000 0.443 477 T N -1.404 113.204 114.554 0.089 0.000 2.951 477 T HA -0.041 4.325 4.350 0.026 0.000 0.268 477 T C 1.472 176.240 174.700 0.112 0.000 1.073 477 T CA 0.872 63.027 62.100 0.092 0.000 1.134 477 T CB -0.092 68.820 68.868 0.074 0.000 0.884 477 T HN 0.316 nan 8.240 nan 0.000 0.479 478 E N 1.285 121.562 120.200 0.129 0.000 2.051 478 E HA -0.010 4.355 4.350 0.026 0.000 0.192 478 E C 2.122 178.806 176.600 0.140 0.000 0.991 478 E CA 1.079 57.568 56.400 0.149 0.000 0.799 478 E CB -0.331 29.489 29.700 0.200 0.000 0.748 478 E HN 0.486 nan 8.360 nan 0.000 0.449 479 L N 0.892 122.198 121.223 0.139 0.000 2.291 479 L HA -0.141 4.215 4.340 0.026 0.000 0.214 479 L C 2.633 179.574 176.870 0.119 0.000 1.120 479 L CA 0.442 55.337 54.840 0.091 0.000 0.799 479 L CB -0.253 41.839 42.059 0.056 0.000 0.925 479 L HN 0.133 nan 8.230 nan 0.000 0.446 480 Q N 0.392 120.275 119.800 0.139 0.000 2.020 480 Q HA -0.177 4.179 4.340 0.026 0.000 0.202 480 Q C 2.408 178.521 176.000 0.188 0.000 0.982 480 Q CA 1.981 57.897 55.803 0.187 0.000 0.838 480 Q CB -0.272 28.557 28.738 0.151 0.000 0.899 480 Q HN 0.493 nan 8.270 nan 0.000 0.423 481 A N 1.049 123.960 122.820 0.151 0.000 1.859 481 A HA -0.224 4.112 4.320 0.026 0.000 0.217 481 A C 2.220 179.870 177.584 0.110 0.000 1.198 481 A CA 1.806 53.936 52.037 0.154 0.000 0.629 481 A CB -1.008 18.084 19.000 0.153 0.000 0.830 481 A HN 0.416 nan 8.150 nan 0.000 0.446 482 I N -1.919 118.703 120.570 0.086 0.000 2.194 482 I HA -0.302 3.884 4.170 0.026 0.000 0.246 482 I C 2.508 178.638 176.117 0.021 0.000 1.093 482 I CA 1.956 63.271 61.300 0.025 0.000 1.355 482 I CB -0.446 37.568 38.000 0.024 0.000 1.046 482 I HN 0.574 nan 8.210 nan 0.000 0.413 483 Y N 1.435 121.700 120.300 -0.059 0.000 2.114 483 Y HA -0.247 4.318 4.550 0.026 0.000 0.284 483 Y C 2.355 178.206 175.900 -0.082 0.000 1.143 483 Y CA 1.410 59.466 58.100 -0.072 0.000 1.135 483 Y CB -0.691 37.748 38.460 -0.036 0.000 0.980 483 Y HN 0.019 nan 8.280 nan 0.000 0.499 484 L N -0.299 120.802 121.223 -0.204 0.000 2.013 484 L HA -0.299 4.057 4.340 0.026 0.000 0.212 484 L C 2.639 179.321 176.870 -0.313 0.000 1.073 484 L CA 1.580 56.270 54.840 -0.250 0.000 0.753 484 L CB -0.872 41.224 42.059 0.061 0.000 0.890 484 L HN 0.402 nan 8.230 nan 0.000 0.432 485 A N -0.163 122.432 122.820 -0.376 0.000 1.883 485 A HA -0.239 4.097 4.320 0.026 0.000 0.217 485 A C 2.147 179.219 177.584 -0.854 0.000 1.186 485 A CA 1.757 53.296 52.037 -0.829 0.000 0.624 485 A CB -0.783 17.833 19.000 -0.640 0.000 0.822 485 A HN 0.446 nan 8.150 nan 0.000 0.444 486 L N -1.045 119.882 121.223 -0.493 0.000 2.017 486 L HA -0.282 4.074 4.340 0.026 0.000 0.208 486 L C 2.947 179.618 176.870 -0.332 0.000 1.073 486 L CA 1.802 56.424 54.840 -0.364 0.000 0.745 486 L CB -0.685 41.269 42.059 -0.176 0.000 0.894 486 L HN 0.490 nan 8.230 nan 0.000 0.432 487 Q N -0.010 119.577 119.800 -0.355 0.000 2.002 487 Q HA -0.244 4.112 4.340 0.026 0.000 0.204 487 Q C 1.772 177.648 176.000 -0.207 0.000 0.988 487 Q CA 2.021 57.654 55.803 -0.284 0.000 0.843 487 Q CB -0.172 28.337 28.738 -0.380 0.000 0.908 487 Q HN 0.461 nan 8.270 nan 0.000 0.420 488 D N 0.315 120.579 120.400 -0.226 0.000 2.312 488 D HA -0.044 4.612 4.640 0.026 0.000 0.211 488 D C 0.594 176.857 176.300 -0.063 0.000 0.964 488 D CA 0.561 54.511 54.000 -0.083 0.000 0.877 488 D CB -0.073 40.775 40.800 0.079 0.000 0.924 488 D HN 0.180 nan 8.370 nan 0.000 0.515 489 S N -0.707 114.808 115.700 -0.308 0.000 2.681 489 S HA 0.613 5.099 4.470 0.026 0.000 0.270 489 S C 0.846 175.416 174.600 -0.050 0.000 1.209 489 S CA -0.639 57.457 58.200 -0.172 0.000 0.988 489 S CB 1.529 64.414 63.200 -0.524 0.000 1.006 489 S HN 0.116 nan 8.310 nan 0.000 0.558 490 G N -0.727 108.090 108.800 0.027 0.000 2.509 490 G HA2 0.418 4.394 3.960 0.026 0.000 0.269 490 G HA3 0.418 4.394 3.960 0.026 0.000 0.269 490 G C 0.710 175.611 174.900 0.001 0.000 1.416 490 G CA -0.921 44.192 45.100 0.023 0.000 1.052 490 G HN 0.653 nan 8.290 nan 0.000 0.542 491 L N -0.524 120.707 121.223 0.013 0.000 2.083 491 L HA 0.038 4.394 4.340 0.026 0.000 0.209 491 L C 0.992 177.872 176.870 0.016 0.000 1.083 491 L CA 1.255 56.102 54.840 0.012 0.000 0.752 491 L CB -0.317 41.754 42.059 0.020 0.000 0.899 491 L HN 0.461 nan 8.230 nan 0.000 0.433 492 E N -0.456 119.762 120.200 0.029 0.000 2.183 492 E HA 0.520 4.886 4.350 0.026 0.000 0.271 492 E C -1.111 175.520 176.600 0.051 0.000 0.919 492 E CA -0.298 56.126 56.400 0.040 0.000 0.781 492 E CB 3.164 32.891 29.700 0.044 0.000 1.140 492 E HN -0.158 nan 8.360 nan 0.000 0.402 493 V N 2.684 122.631 119.914 0.054 0.000 3.000 493 V HA 0.310 4.445 4.120 0.026 0.000 0.300 493 V C -1.892 174.263 176.094 0.103 0.000 1.251 493 V CA -0.770 61.576 62.300 0.076 0.000 0.972 493 V CB 2.366 34.166 31.823 -0.039 0.000 1.065 493 V HN 0.658 nan 8.190 nan 0.000 0.431 494 N N 5.494 124.287 118.700 0.155 0.000 2.400 494 N HA 0.651 5.407 4.740 0.026 0.000 0.288 494 N C -1.114 174.474 175.510 0.130 0.000 1.024 494 N CA -0.188 52.968 53.050 0.176 0.000 0.894 494 N CB 2.207 40.788 38.487 0.158 0.000 1.173 494 N HN 0.639 nan 8.380 nan 0.000 0.487 495 I N 1.672 122.281 120.570 0.064 0.000 2.466 495 I HA 0.346 4.531 4.170 0.026 0.000 0.289 495 I C -0.514 175.565 176.117 -0.064 0.000 1.026 495 I CA -0.972 60.325 61.300 -0.006 0.000 1.078 495 I CB 2.156 40.125 38.000 -0.052 0.000 1.249 495 I HN -0.027 nan 8.210 nan 0.000 0.429 496 V N 4.615 124.443 119.914 -0.143 0.000 2.448 496 V HA 0.601 4.737 4.120 0.026 0.000 0.295 496 V C -0.076 175.961 176.094 -0.094 0.000 1.025 496 V CA -0.325 61.859 62.300 -0.193 0.000 0.859 496 V CB 1.795 33.321 31.823 -0.495 0.000 0.988 496 V HN 0.819 nan 8.190 nan 0.000 0.431 497 T N 1.493 116.023 114.554 -0.039 0.000 2.864 497 T HA 0.433 4.799 4.350 0.026 0.000 0.299 497 T C -0.223 174.462 174.700 -0.025 0.000 1.166 497 T CA -0.220 61.893 62.100 0.021 0.000 1.007 497 T CB 1.884 70.806 68.868 0.089 0.000 1.219 497 T HN 0.885 nan 8.240 nan 0.000 0.506 498 D N 0.226 120.634 120.400 0.014 0.000 2.398 498 D HA 0.214 4.870 4.640 0.026 0.000 0.210 498 D C 0.465 177.017 176.300 0.422 0.000 1.094 498 D CA -0.162 53.808 54.000 -0.051 0.000 0.839 498 D CB 0.278 41.048 40.800 -0.049 0.000 0.963 498 D HN 0.240 nan 8.370 nan 0.000 0.506 499 S N 1.291 117.226 115.700 0.390 0.000 2.411 499 S HA 0.016 4.502 4.470 0.026 0.000 0.304 499 S C 1.490 176.279 174.600 0.315 0.000 1.098 499 S CA -0.638 57.771 58.200 0.348 0.000 1.068 499 S CB 0.498 63.847 63.200 0.249 0.000 1.032 499 S HN 0.238 nan 8.310 nan 0.000 0.511 500 Q N 5.429 125.345 119.800 0.193 0.000 2.124 500 Q HA -0.215 4.141 4.340 0.026 0.000 0.202 500 Q C 1.473 177.470 176.000 -0.006 0.000 0.977 500 Q CA 1.637 57.347 55.803 -0.155 0.000 0.850 500 Q CB -1.019 27.566 28.738 -0.254 0.000 0.901 500 Q HN 0.846 nan 8.270 nan 0.000 0.429 501 Y N 2.219 122.511 120.300 -0.013 0.000 2.014 501 Y HA -0.197 4.369 4.550 0.027 0.000 0.270 501 Y C 2.705 178.613 175.900 0.013 0.000 1.145 501 Y CA 2.396 60.499 58.100 0.006 0.000 1.106 501 Y CB -1.010 37.469 38.460 0.032 0.000 0.968 501 Y HN 0.171 nan 8.280 nan 0.000 0.484 502 A N 0.421 123.146 122.820 -0.158 0.000 1.958 502 A HA -0.253 4.083 4.320 0.026 0.000 0.221 502 A C 2.284 179.770 177.584 -0.163 0.000 1.178 502 A CA 2.008 53.896 52.037 -0.248 0.000 0.642 502 A CB -1.466 17.516 19.000 -0.029 0.000 0.816 502 A HN 0.646 nan 8.150 nan 0.000 0.453 503 L N -0.077 121.109 121.223 -0.062 0.000 1.956 503 L HA -0.105 4.251 4.340 0.026 0.000 0.216 503 L C 2.494 179.323 176.870 -0.068 0.000 1.073 503 L CA 2.693 57.506 54.840 -0.046 0.000 0.762 503 L CB -1.264 40.766 42.059 -0.049 0.000 0.889 503 L HN 0.335 nan 8.230 nan 0.000 0.433 504 G N -0.143 108.604 108.800 -0.089 0.000 2.586 504 G HA2 -0.340 3.636 3.960 0.026 0.000 0.218 504 G HA3 -0.340 3.636 3.960 0.026 0.000 0.218 504 G C 1.619 176.514 174.900 -0.009 0.000 1.216 504 G CA 1.546 46.621 45.100 -0.041 0.000 0.786 504 G HN 0.530 nan 8.290 nan 0.000 0.583 505 I N 0.758 121.257 120.570 -0.119 0.000 2.103 505 I HA -0.314 3.871 4.170 0.026 0.000 0.241 505 I C 2.787 178.876 176.117 -0.047 0.000 1.036 505 I CA 1.609 62.819 61.300 -0.150 0.000 1.300 505 I CB -0.359 37.367 38.000 -0.456 0.000 1.010 505 I HN 0.209 nan 8.210 nan 0.000 0.406 506 I N -0.223 120.313 120.570 -0.056 0.000 2.252 506 I HA -0.269 3.917 4.170 0.026 0.000 0.245 506 I C 2.595 178.785 176.117 0.120 0.000 1.102 506 I CA 1.241 62.566 61.300 0.041 0.000 1.385 506 I CB -0.525 37.474 38.000 -0.001 0.000 1.064 506 I HN 0.347 nan 8.210 nan 0.000 0.414 507 Q N 0.801 120.648 119.800 0.079 0.000 2.181 507 Q HA -0.189 4.167 4.340 0.026 0.000 0.205 507 Q C 2.332 178.439 176.000 0.178 0.000 0.980 507 Q CA 1.615 57.480 55.803 0.103 0.000 0.862 507 Q CB -0.233 28.544 28.738 0.065 0.000 0.905 507 Q HN 0.577 nan 8.270 nan 0.000 0.429 508 A N 0.539 123.495 122.820 0.227 0.000 2.216 508 A HA -0.154 4.182 4.320 0.026 0.000 0.214 508 A C 0.481 178.268 177.584 0.337 0.000 1.160 508 A CA 0.444 52.692 52.037 0.352 0.000 0.725 508 A CB -0.150 19.073 19.000 0.372 0.000 0.784 508 A HN 0.446 nan 8.150 nan 0.000 0.472 509 Q N -1.404 118.532 119.800 0.228 0.000 2.452 509 Q HA -0.139 4.217 4.340 0.026 0.000 0.318 509 Q C -2.241 173.768 176.000 0.015 0.000 1.386 509 Q CA 0.469 56.313 55.803 0.068 0.000 0.872 509 Q CB -1.732 26.980 28.738 -0.043 0.000 1.151 509 Q HN 0.646 nan 8.270 nan 0.000 0.417 510 P HA -0.007 nan 4.420 nan 0.000 0.272 510 P C -0.042 177.336 177.300 0.131 0.000 1.230 510 P CA 0.419 63.584 63.100 0.108 0.000 0.788 510 P CB 0.716 32.504 31.700 0.147 0.000 0.949 511 D N -1.369 119.061 120.400 0.050 0.000 2.520 511 D HA 0.056 4.712 4.640 0.026 0.000 0.223 511 D C 0.293 176.552 176.300 -0.067 0.000 1.186 511 D CA 0.183 54.185 54.000 0.004 0.000 0.821 511 D CB 0.186 40.958 40.800 -0.047 0.000 1.072 511 D HN 0.548 nan 8.370 nan 0.000 0.518 512 Q N -1.222 118.574 119.800 -0.007 0.000 2.435 512 Q HA 0.661 5.016 4.340 0.026 0.000 0.282 512 Q C -1.502 174.528 176.000 0.050 0.000 1.020 512 Q CA -0.912 54.883 55.803 -0.013 0.000 0.820 512 Q CB 2.232 30.958 28.738 -0.020 0.000 1.436 512 Q HN -0.047 nan 8.270 nan 0.000 0.395 513 S N -0.395 115.332 115.700 0.044 0.000 2.587 513 S HA 0.193 4.679 4.470 0.026 0.000 0.269 513 S C -0.204 174.429 174.600 0.055 0.000 1.154 513 S CA 0.073 58.336 58.200 0.105 0.000 0.824 513 S CB 1.561 64.893 63.200 0.219 0.000 1.118 513 S HN 0.835 nan 8.310 nan 0.000 0.462 514 E N 0.915 121.149 120.200 0.057 0.000 2.028 514 E HA 0.071 4.436 4.350 0.026 0.000 0.190 514 E C 0.750 177.373 176.600 0.038 0.000 0.984 514 E CA 0.753 57.169 56.400 0.027 0.000 0.800 514 E CB -0.383 29.323 29.700 0.010 0.000 0.758 514 E HN 0.378 nan 8.360 nan 0.000 0.448 515 S N 0.960 116.709 115.700 0.082 0.000 2.544 515 S HA -0.071 4.415 4.470 0.026 0.000 0.290 515 S C 0.970 175.573 174.600 0.005 0.000 1.276 515 S CA 0.053 58.289 58.200 0.061 0.000 1.075 515 S CB 0.882 64.148 63.200 0.111 0.000 0.849 515 S HN 0.408 nan 8.310 nan 0.000 0.494 516 E N 5.198 125.384 120.200 -0.023 0.000 2.051 516 E HA -0.148 4.218 4.350 0.026 0.000 0.192 516 E C 1.807 178.334 176.600 -0.122 0.000 0.991 516 E CA 1.539 57.902 56.400 -0.063 0.000 0.799 516 E CB -0.387 29.280 29.700 -0.055 0.000 0.748 516 E HN 0.824 nan 8.360 nan 0.000 0.449 517 L N 0.178 121.325 121.223 -0.127 0.000 1.978 517 L HA -0.259 4.097 4.340 0.026 0.000 0.218 517 L C 2.433 179.150 176.870 -0.256 0.000 1.075 517 L CA 1.826 56.531 54.840 -0.225 0.000 0.767 517 L CB -0.429 41.555 42.059 -0.126 0.000 0.890 517 L HN 0.205 nan 8.230 nan 0.000 0.434 518 V N 0.154 119.980 119.914 -0.147 0.000 2.252 518 V HA -0.373 3.763 4.120 0.026 0.000 0.249 518 V C 2.264 178.265 176.094 -0.154 0.000 1.056 518 V CA 2.282 64.491 62.300 -0.151 0.000 1.022 518 V CB -0.909 30.849 31.823 -0.108 0.000 0.641 518 V HN 0.543 nan 8.190 nan 0.000 0.445 519 N N 0.026 118.651 118.700 -0.125 0.000 2.094 519 N HA -0.236 4.520 4.740 0.026 0.000 0.191 519 N C 1.925 177.334 175.510 -0.168 0.000 1.023 519 N CA 1.883 54.857 53.050 -0.127 0.000 0.857 519 N CB -0.234 38.191 38.487 -0.103 0.000 1.013 519 N HN 0.679 nan 8.380 nan 0.000 0.426 520 Q N 0.606 120.261 119.800 -0.240 0.000 2.050 520 Q HA -0.041 4.315 4.340 0.026 0.000 0.202 520 Q C 2.278 178.146 176.000 -0.220 0.000 0.980 520 Q CA 0.924 56.564 55.803 -0.272 0.000 0.840 520 Q CB -0.179 28.227 28.738 -0.554 0.000 0.898 520 Q HN 0.405 nan 8.270 nan 0.000 0.424 521 I N 1.005 121.398 120.570 -0.295 0.000 2.151 521 I HA -0.322 3.864 4.170 0.026 0.000 0.243 521 I C 2.355 178.367 176.117 -0.176 0.000 1.080 521 I CA 1.338 62.550 61.300 -0.148 0.000 1.339 521 I CB -0.408 37.499 38.000 -0.156 0.000 1.039 521 I HN 0.210 nan 8.210 nan 0.000 0.409 522 I N 0.342 120.796 120.570 -0.193 0.000 2.163 522 I HA -0.294 3.892 4.170 0.026 0.000 0.243 522 I C 2.568 178.556 176.117 -0.214 0.000 1.085 522 I CA 1.368 62.532 61.300 -0.227 0.000 1.347 522 I CB -0.384 37.555 38.000 -0.102 0.000 1.044 522 I HN 0.207 nan 8.210 nan 0.000 0.408 523 E N 0.538 120.651 120.200 -0.145 0.000 2.085 523 E HA -0.235 4.131 4.350 0.026 0.000 0.194 523 E C 2.210 178.767 176.600 -0.072 0.000 0.994 523 E CA 1.277 57.619 56.400 -0.098 0.000 0.801 523 E CB -0.091 29.566 29.700 -0.071 0.000 0.743 523 E HN 0.336 nan 8.360 nan 0.000 0.453 524 Q N -0.104 119.658 119.800 -0.063 0.000 2.020 524 Q HA -0.112 4.244 4.340 0.026 0.000 0.202 524 Q C 2.514 178.445 176.000 -0.116 0.000 0.982 524 Q CA 1.090 56.863 55.803 -0.050 0.000 0.838 524 Q CB -0.598 28.136 28.738 -0.007 0.000 0.899 524 Q HN 0.356 nan 8.270 nan 0.000 0.423 525 L N 0.214 121.295 121.223 -0.237 0.000 2.081 525 L HA -0.208 4.148 4.340 0.026 0.000 0.212 525 L C 2.369 179.083 176.870 -0.259 0.000 1.080 525 L CA 0.987 55.587 54.840 -0.401 0.000 0.754 525 L CB -0.467 41.025 42.059 -0.946 0.000 0.893 525 L HN 0.195 nan 8.230 nan 0.000 0.433 526 I N -0.765 119.722 120.570 -0.139 0.000 2.394 526 I HA -0.226 3.960 4.170 0.026 0.000 0.251 526 I C 2.419 178.599 176.117 0.104 0.000 1.136 526 I CA 0.811 62.181 61.300 0.116 0.000 1.425 526 I CB -0.293 37.832 38.000 0.208 0.000 1.079 526 I HN 0.221 nan 8.210 nan 0.000 0.425 527 K N 1.180 121.602 120.400 0.037 0.000 2.025 527 K HA -0.007 4.329 4.320 0.026 0.000 0.207 527 K C 0.810 177.428 176.600 0.031 0.000 1.049 527 K CA 0.736 57.045 56.287 0.037 0.000 0.933 527 K CB -0.414 32.093 32.500 0.012 0.000 0.714 527 K HN 0.198 nan 8.250 nan 0.000 0.438 528 K N 1.800 122.204 120.400 0.007 0.000 2.455 528 K HA -0.071 4.265 4.320 0.026 0.000 0.269 528 K C 1.278 177.902 176.600 0.040 0.000 0.972 528 K CA 0.319 56.612 56.287 0.010 0.000 0.938 528 K CB 0.429 32.921 32.500 -0.013 0.000 0.931 528 K HN 0.072 nan 8.250 nan 0.000 0.507 529 E N 1.493 121.715 120.200 0.038 0.000 2.075 529 E HA 0.007 4.373 4.350 0.026 0.000 0.190 529 E C -0.172 176.463 176.600 0.058 0.000 0.969 529 E CA 1.160 57.589 56.400 0.047 0.000 0.815 529 E CB 0.359 30.082 29.700 0.038 0.000 0.776 529 E HN 0.386 nan 8.360 nan 0.000 0.457 530 K N 0.231 120.664 120.400 0.055 0.000 2.535 530 K HA 0.472 4.808 4.320 0.026 0.000 0.250 530 K C -1.366 175.278 176.600 0.073 0.000 0.948 530 K CA -0.382 55.947 56.287 0.071 0.000 0.796 530 K CB 3.117 35.656 32.500 0.065 0.000 1.216 530 K HN -0.229 nan 8.250 nan 0.000 0.432 531 V N 3.133 123.104 119.914 0.096 0.000 2.577 531 V HA 0.333 4.468 4.120 0.026 0.000 0.303 531 V C -1.545 174.638 176.094 0.148 0.000 1.042 531 V CA -0.925 61.426 62.300 0.086 0.000 0.872 531 V CB 1.500 33.341 31.823 0.029 0.000 0.998 531 V HN 0.717 nan 8.190 nan 0.000 0.423 532 Y N 5.569 125.880 120.300 0.018 0.000 2.350 532 Y HA 0.781 5.347 4.550 0.026 0.000 0.338 532 Y C -1.063 174.845 175.900 0.014 0.000 0.961 532 Y CA -0.944 57.171 58.100 0.025 0.000 1.100 532 Y CB 1.786 40.259 38.460 0.021 0.000 1.179 532 Y HN 0.623 nan 8.280 nan 0.000 0.454 533 L N 6.136 127.050 121.223 -0.515 0.000 2.322 533 L HA 0.936 5.291 4.340 0.026 0.000 0.281 533 L C -1.098 175.447 176.870 -0.542 0.000 1.014 533 L CA -0.316 54.305 54.840 -0.364 0.000 0.815 533 L CB 1.244 43.194 42.059 -0.181 0.000 1.247 533 L HN 0.760 nan 8.230 nan 0.000 0.421 534 A N 3.942 126.606 122.820 -0.260 0.000 2.423 534 A HA 0.745 5.081 4.320 0.026 0.000 0.304 534 A C -2.098 175.521 177.584 0.059 0.000 1.104 534 A CA -0.557 51.415 52.037 -0.108 0.000 0.757 534 A CB 0.982 20.004 19.000 0.037 0.000 1.313 534 A HN 0.813 nan 8.150 nan 0.000 0.423 535 W N 1.292 122.557 121.300 -0.058 0.000 2.761 535 W HA 0.620 5.296 4.660 0.026 0.000 0.340 535 W C -1.217 175.305 176.519 0.005 0.000 1.072 535 W CA -0.495 56.835 57.345 -0.025 0.000 1.215 535 W CB 1.967 31.413 29.460 -0.024 0.000 1.420 535 W HN 1.009 nan 8.180 nan 0.000 0.519 536 V N 4.114 123.254 119.914 -1.290 0.000 2.777 536 V HA 0.656 4.792 4.120 0.026 0.000 0.306 536 V C -2.447 172.786 176.094 -1.435 0.000 1.112 536 V CA -2.347 59.225 62.300 -1.214 0.000 0.917 536 V CB 1.434 32.974 31.823 -0.471 0.000 1.018 536 V HN 0.586 nan 8.190 nan 0.000 0.426 537 P HA 0.000 nan 4.420 nan 0.000 0.216 537 P CA 0.000 62.789 63.100 -0.518 0.000 0.800 537 P CB 0.000 31.580 31.700 -0.200 0.000 0.726