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 2hny_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTEEKIKA LVEICTEMEK EGKISKIGPE DATA SEQUENCE NPYNTPVFAI KKKDSTKWRK LVDFRELNKR TQDFWEVQLG IPHPAGLKKK DATA SEQUENCE KSVTVLDVGD AYFSVPLDED FRKYTAFTIP SINNKTPGIR 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 0.000 177.486 177.300 0.311 0.000 1.155 4 P CA 0.000 63.243 63.100 0.238 0.000 0.800 4 P CB 0.000 31.780 31.700 0.133 0.000 0.726 5 I N 1.376 122.167 120.570 0.368 0.000 2.932 5 I HA 0.083 4.270 4.170 0.027 0.000 0.295 5 I C 0.829 177.012 176.117 0.109 0.000 1.227 5 I CA 0.315 61.724 61.300 0.180 0.000 1.429 5 I CB 0.449 38.472 38.000 0.039 0.000 1.339 5 I HN 0.436 nan 8.210 nan 0.000 0.589 6 E N 3.594 123.835 120.200 0.067 0.000 2.436 6 E HA 0.035 4.401 4.350 0.027 0.000 0.262 6 E C -0.679 175.947 176.600 0.043 0.000 1.063 6 E CA 0.475 56.906 56.400 0.051 0.000 0.944 6 E CB 0.417 30.136 29.700 0.032 0.000 0.950 6 E HN 0.665 nan 8.360 nan 0.000 0.444 7 T N 3.270 117.850 114.554 0.045 0.000 2.767 7 T HA 0.346 4.712 4.350 0.027 0.000 0.288 7 T C -0.927 173.797 174.700 0.040 0.000 0.963 7 T CA -0.641 61.486 62.100 0.044 0.000 1.019 7 T CB 0.607 69.505 68.868 0.050 0.000 0.923 7 T HN 0.243 nan 8.240 nan 0.000 0.468 8 V N 8.173 128.111 119.914 0.039 0.000 2.406 8 V HA 0.266 4.402 4.120 0.027 0.000 0.272 8 V C -2.054 174.081 176.094 0.068 0.000 1.043 8 V CA -1.980 60.350 62.300 0.050 0.000 0.915 8 V CB 0.909 32.762 31.823 0.050 0.000 0.988 8 V HN 0.726 nan 8.190 nan 0.000 0.466 9 P HA 0.172 nan 4.420 nan 0.000 0.264 9 P C -0.626 176.713 177.300 0.065 0.000 1.229 9 P CA 0.270 63.409 63.100 0.065 0.000 0.780 9 P CB 0.465 32.196 31.700 0.052 0.000 0.808 10 V N 4.742 124.677 119.914 0.036 0.000 2.769 10 V HA 0.549 4.685 4.120 0.027 0.000 0.312 10 V C 0.258 176.341 176.094 -0.017 0.000 1.058 10 V CA -0.533 61.721 62.300 -0.077 0.000 0.952 10 V CB 2.074 33.647 31.823 -0.418 0.000 1.019 10 V HN 0.409 nan 8.190 nan 0.000 0.445 11 K N 2.127 122.503 120.400 -0.039 0.000 2.536 11 K HA 0.640 4.976 4.320 0.027 0.000 0.269 11 K C -1.556 175.114 176.600 0.117 0.000 0.965 11 K CA -0.852 55.510 56.287 0.126 0.000 0.860 11 K CB 2.557 35.089 32.500 0.053 0.000 1.423 11 K HN 0.425 nan 8.250 nan 0.000 0.438 12 L N 1.979 123.271 121.223 0.115 0.000 2.439 12 L HA 0.320 4.676 4.340 0.027 0.000 0.261 12 L C 0.466 177.321 176.870 -0.025 0.000 1.153 12 L CA -0.557 54.289 54.840 0.011 0.000 0.808 12 L CB 0.401 42.346 42.059 -0.191 0.000 1.126 12 L HN 0.400 nan 8.230 nan 0.000 0.460 13 K N 1.479 121.856 120.400 -0.038 0.000 2.344 13 K HA 0.092 4.428 4.320 0.027 0.000 0.260 13 K C -2.239 174.344 176.600 -0.028 0.000 0.988 13 K CA -1.315 54.946 56.287 -0.044 0.000 0.909 13 K CB -0.270 32.206 32.500 -0.040 0.000 0.968 13 K HN 0.287 nan 8.250 nan 0.000 0.505 14 P HA -0.105 nan 4.420 nan 0.000 0.261 14 P C 0.634 177.932 177.300 -0.003 0.000 1.183 14 P CA 1.134 64.228 63.100 -0.010 0.000 0.761 14 P CB 0.439 32.133 31.700 -0.011 0.000 0.785 15 G N 2.528 111.332 108.800 0.006 0.000 2.435 15 G HA2 -0.350 3.626 3.960 0.027 0.000 0.245 15 G HA3 -0.350 3.626 3.960 0.027 0.000 0.245 15 G C 0.411 175.320 174.900 0.015 0.000 1.073 15 G CA 0.201 45.309 45.100 0.014 0.000 0.638 15 G HN 0.473 nan 8.290 nan 0.000 0.521 16 M N 0.829 120.431 119.600 0.003 0.000 2.232 16 M HA 0.472 4.968 4.480 0.027 0.000 0.321 16 M C 0.342 176.638 176.300 -0.008 0.000 1.101 16 M CA 0.293 55.593 55.300 -0.000 0.000 1.181 16 M CB 0.548 33.139 32.600 -0.015 0.000 1.432 16 M HN 0.338 nan 8.290 nan 0.000 0.457 17 D N -0.009 120.398 120.400 0.011 0.000 2.450 17 D HA 0.524 5.180 4.640 0.027 0.000 0.238 17 D C -0.287 175.997 176.300 -0.026 0.000 1.020 17 D CA -0.278 53.748 54.000 0.045 0.000 1.010 17 D CB 1.353 42.252 40.800 0.165 0.000 1.342 17 D HN 0.624 nan 8.370 nan 0.000 0.530 18 G N 0.459 109.204 108.800 -0.091 0.000 2.732 18 G HA2 0.289 4.265 3.960 0.027 0.000 0.244 18 G HA3 0.289 4.265 3.960 0.027 0.000 0.244 18 G C -2.140 172.842 174.900 0.136 0.000 1.226 18 G CA -0.758 44.154 45.100 -0.312 0.000 0.860 18 G HN 0.482 nan 8.290 nan 0.000 0.583 19 P HA 0.244 nan 4.420 nan 0.000 0.276 19 P C -0.904 176.553 177.300 0.262 0.000 1.230 19 P CA -0.084 63.127 63.100 0.186 0.000 0.776 19 P CB 1.147 32.939 31.700 0.154 0.000 0.888 20 K N 2.077 122.581 120.400 0.174 0.000 2.954 20 K HA 0.328 4.664 4.320 0.027 0.000 0.171 20 K C -0.883 175.760 176.600 0.072 0.000 1.079 20 K CA -0.475 55.886 56.287 0.123 0.000 0.908 20 K CB 1.088 33.644 32.500 0.094 0.000 1.142 20 K HN 0.214 nan 8.250 nan 0.000 0.613 21 V N 2.853 122.801 119.914 0.056 0.000 2.370 21 V HA 0.155 4.291 4.120 0.027 0.000 0.279 21 V C 0.167 176.244 176.094 -0.028 0.000 1.029 21 V CA -0.942 61.370 62.300 0.019 0.000 0.870 21 V CB 0.969 32.794 31.823 0.003 0.000 0.984 21 V HN 0.491 nan 8.190 nan 0.000 0.451 22 K N 3.579 123.969 120.400 -0.016 0.000 2.436 22 K HA 0.250 4.586 4.320 0.027 0.000 0.275 22 K C -0.045 176.486 176.600 -0.115 0.000 0.999 22 K CA -0.397 55.871 56.287 -0.032 0.000 0.980 22 K CB 0.742 33.250 32.500 0.012 0.000 0.919 22 K HN 0.556 nan 8.250 nan 0.000 0.484 23 Q N 3.663 123.382 119.800 -0.136 0.000 2.286 23 Q HA 0.094 4.450 4.340 0.027 0.000 0.267 23 Q C -1.259 174.671 176.000 -0.117 0.000 1.028 23 Q CA -0.190 55.453 55.803 -0.265 0.000 0.901 23 Q CB 0.293 28.942 28.738 -0.149 0.000 1.183 23 Q HN 0.581 nan 8.270 nan 0.000 0.392 24 W N 3.561 124.899 121.300 0.064 0.000 2.126 24 W HA 0.517 5.193 4.660 0.027 0.000 0.346 24 W C -2.317 174.226 176.519 0.040 0.000 1.279 24 W CA -2.730 54.644 57.345 0.048 0.000 1.259 24 W CB -1.067 28.421 29.460 0.047 0.000 1.133 24 W HN 0.560 nan 8.180 nan 0.000 0.592 25 P HA 0.078 nan 4.420 nan 0.000 0.262 25 P C -0.650 176.770 177.300 0.200 0.000 1.182 25 P CA 0.436 63.650 63.100 0.190 0.000 0.761 25 P CB 0.290 32.060 31.700 0.118 0.000 0.795 26 L N 2.400 123.708 121.223 0.141 0.000 2.386 26 L HA 0.417 4.773 4.340 0.027 0.000 0.271 26 L C 0.733 177.620 176.870 0.028 0.000 0.993 26 L CA -0.902 53.999 54.840 0.103 0.000 0.819 26 L CB 2.018 44.147 42.059 0.116 0.000 1.294 26 L HN 0.309 nan 8.230 nan 0.000 0.414 27 T N -2.306 112.244 114.554 -0.007 0.000 2.940 27 T HA 0.016 4.382 4.350 0.027 0.000 0.309 27 T C 0.913 175.575 174.700 -0.063 0.000 1.056 27 T CA -0.420 61.663 62.100 -0.029 0.000 1.137 27 T CB 1.123 69.973 68.868 -0.029 0.000 0.976 27 T HN 0.583 nan 8.240 nan 0.000 0.547 28 E N 0.514 120.690 120.200 -0.041 0.000 2.273 28 E HA -0.146 4.220 4.350 0.027 0.000 0.198 28 E C 1.947 178.494 176.600 -0.087 0.000 1.002 28 E CA 1.335 57.707 56.400 -0.047 0.000 0.828 28 E CB -0.158 29.529 29.700 -0.022 0.000 0.747 28 E HN 0.931 nan 8.360 nan 0.000 0.491 29 E N 0.114 120.251 120.200 -0.105 0.000 2.152 29 E HA -0.160 4.206 4.350 0.027 0.000 0.192 29 E C 1.494 177.840 176.600 -0.424 0.000 0.983 29 E CA 0.827 57.134 56.400 -0.155 0.000 0.818 29 E CB 0.162 29.838 29.700 -0.040 0.000 0.758 29 E HN 0.119 nan 8.360 nan 0.000 0.467 30 K N 0.215 120.335 120.400 -0.465 0.000 2.098 30 K HA 0.046 4.383 4.320 0.027 0.000 0.203 30 K C 2.251 178.655 176.600 -0.326 0.000 1.051 30 K CA 0.570 56.477 56.287 -0.633 0.000 0.957 30 K CB 0.050 32.280 32.500 -0.450 0.000 0.738 30 K HN 0.161 nan 8.250 nan 0.000 0.447 31 I N 1.517 121.983 120.570 -0.174 0.000 2.151 31 I HA -0.361 3.825 4.170 0.027 0.000 0.243 31 I C 2.084 178.146 176.117 -0.092 0.000 1.080 31 I CA 1.428 62.677 61.300 -0.086 0.000 1.339 31 I CB -0.238 37.736 38.000 -0.043 0.000 1.039 31 I HN 0.080 nan 8.210 nan 0.000 0.409 32 K N 1.120 121.451 120.400 -0.115 0.000 1.978 32 K HA -0.157 4.179 4.320 0.027 0.000 0.214 32 K C 2.188 178.730 176.600 -0.097 0.000 1.049 32 K CA 1.893 58.129 56.287 -0.085 0.000 0.939 32 K CB -0.804 31.651 32.500 -0.075 0.000 0.721 32 K HN 0.328 nan 8.250 nan 0.000 0.441 33 A N 0.673 123.380 122.820 -0.188 0.000 1.986 33 A HA -0.194 4.142 4.320 0.027 0.000 0.220 33 A C 2.158 179.695 177.584 -0.078 0.000 1.171 33 A CA 1.614 53.562 52.037 -0.148 0.000 0.640 33 A CB -0.760 18.013 19.000 -0.378 0.000 0.811 33 A HN 0.239 nan 8.150 nan 0.000 0.451 34 L N -0.919 120.245 121.223 -0.099 0.000 2.044 34 L HA -0.113 4.243 4.340 0.027 0.000 0.205 34 L C 2.482 179.349 176.870 -0.006 0.000 1.075 34 L CA 1.015 55.831 54.840 -0.039 0.000 0.747 34 L CB -0.603 41.440 42.059 -0.026 0.000 0.903 34 L HN 0.245 nan 8.230 nan 0.000 0.435 35 V N 0.014 119.934 119.914 0.009 0.000 2.568 35 V HA -0.288 3.848 4.120 0.027 0.000 0.253 35 V C 2.397 178.508 176.094 0.028 0.000 1.072 35 V CA 1.801 64.129 62.300 0.045 0.000 1.084 35 V CB -0.486 31.362 31.823 0.042 0.000 0.676 35 V HN 0.491 nan 8.190 nan 0.000 0.469 36 E N -0.029 120.176 120.200 0.008 0.000 2.046 36 E HA -0.160 4.206 4.350 0.027 0.000 0.190 36 E C 2.249 178.849 176.600 -0.000 0.000 0.982 36 E CA 1.128 57.534 56.400 0.009 0.000 0.800 36 E CB 0.054 29.762 29.700 0.014 0.000 0.756 36 E HN 0.441 nan 8.360 nan 0.000 0.449 37 I N 1.061 121.628 120.570 -0.006 0.000 2.202 37 I HA -0.272 3.914 4.170 0.027 0.000 0.242 37 I C 2.581 178.664 176.117 -0.057 0.000 1.091 37 I CA 0.783 62.071 61.300 -0.021 0.000 1.368 37 I CB -1.459 36.536 38.000 -0.008 0.000 1.058 37 I HN 0.353 nan 8.210 nan 0.000 0.410 38 C N 0.512 119.765 119.300 -0.078 0.000 2.462 38 C HA -0.144 4.332 4.460 0.027 0.000 0.278 38 C C 3.029 177.936 174.990 -0.137 0.000 1.253 38 C CA 1.359 60.261 59.018 -0.193 0.000 1.713 38 C CB -1.077 26.493 27.740 -0.284 0.000 2.049 38 C HN 0.499 nan 8.230 nan 0.000 0.477 39 T N 0.344 114.895 114.554 -0.005 0.000 2.778 39 T HA -0.208 4.158 4.350 0.027 0.000 0.269 39 T C 1.715 176.423 174.700 0.014 0.000 1.050 39 T CA 2.034 64.167 62.100 0.054 0.000 1.137 39 T CB -0.311 68.592 68.868 0.059 0.000 0.860 39 T HN 0.587 nan 8.240 nan 0.000 0.468 40 E N 1.106 121.296 120.200 -0.016 0.000 2.072 40 E HA 0.032 4.398 4.350 0.027 0.000 0.190 40 E C 2.047 178.623 176.600 -0.038 0.000 0.982 40 E CA 1.197 57.582 56.400 -0.025 0.000 0.803 40 E CB -0.362 29.317 29.700 -0.035 0.000 0.755 40 E HN 0.482 nan 8.360 nan 0.000 0.453 41 M N 0.107 119.669 119.600 -0.065 0.000 2.374 41 M HA -0.086 4.410 4.480 0.027 0.000 0.264 41 M C 2.140 178.410 176.300 -0.049 0.000 1.067 41 M CA 1.450 56.708 55.300 -0.070 0.000 1.103 41 M CB -0.186 32.351 32.600 -0.105 0.000 1.402 41 M HN 0.193 nan 8.290 nan 0.000 0.444 42 E N 0.857 121.039 120.200 -0.030 0.000 2.170 42 E HA -0.119 4.247 4.350 0.027 0.000 0.191 42 E C 1.890 178.510 176.600 0.033 0.000 0.981 42 E CA 0.740 57.164 56.400 0.039 0.000 0.830 42 E CB 0.288 30.079 29.700 0.152 0.000 0.775 42 E HN 0.376 nan 8.360 nan 0.000 0.470 43 K N 0.462 120.873 120.400 0.018 0.000 2.062 43 K HA -0.103 4.233 4.320 0.027 0.000 0.205 43 K C 1.600 178.205 176.600 0.009 0.000 1.051 43 K CA 1.307 57.602 56.287 0.013 0.000 0.941 43 K CB 0.074 32.577 32.500 0.005 0.000 0.719 43 K HN 0.162 nan 8.250 nan 0.000 0.440 44 E N -0.498 119.703 120.200 0.002 0.000 2.516 44 E HA -0.016 4.350 4.350 0.027 0.000 0.199 44 E C 0.847 177.464 176.600 0.027 0.000 1.069 44 E CA 0.358 56.762 56.400 0.007 0.000 0.876 44 E CB 0.144 29.838 29.700 -0.010 0.000 0.843 44 E HN 0.506 nan 8.360 nan 0.000 0.530 45 G N 1.615 110.432 108.800 0.029 0.000 2.184 45 G HA2 -0.417 3.559 3.960 0.027 0.000 0.264 45 G HA3 -0.417 3.559 3.960 0.027 0.000 0.264 45 G C 0.972 175.906 174.900 0.057 0.000 0.975 45 G CA 0.836 45.961 45.100 0.041 0.000 0.642 45 G HN 0.307 nan 8.290 nan 0.000 0.536 46 K N -0.054 120.384 120.400 0.063 0.000 2.209 46 K HA 0.187 4.524 4.320 0.027 0.000 0.204 46 K C 1.433 178.054 176.600 0.035 0.000 1.048 46 K CA 1.482 57.831 56.287 0.103 0.000 0.940 46 K CB -0.063 32.530 32.500 0.155 0.000 0.729 46 K HN 0.864 nan 8.250 nan 0.000 0.451 47 I N -4.767 115.787 120.570 -0.028 0.000 3.191 47 I HA 0.428 4.614 4.170 0.027 0.000 0.313 47 I C -1.258 174.886 176.117 0.046 0.000 1.193 47 I CA -1.042 60.217 61.300 -0.069 0.000 0.968 47 I CB 2.715 40.569 38.000 -0.243 0.000 1.262 47 I HN -0.379 nan 8.210 nan 0.000 0.456 48 S N 1.572 117.327 115.700 0.092 0.000 2.614 48 S HA 0.380 4.866 4.470 0.027 0.000 0.275 48 S C -0.884 173.728 174.600 0.021 0.000 1.161 48 S CA -0.870 57.382 58.200 0.086 0.000 0.969 48 S CB 1.719 64.931 63.200 0.020 0.000 1.059 48 S HN 0.543 nan 8.310 nan 0.000 0.482 49 K N 2.520 122.861 120.400 -0.098 0.000 2.524 49 K HA 0.159 4.495 4.320 0.027 0.000 0.279 49 K C 0.127 176.589 176.600 -0.229 0.000 0.993 49 K CA 0.483 56.544 56.287 -0.376 0.000 1.030 49 K CB 0.039 32.322 32.500 -0.362 0.000 0.891 49 K HN 0.651 nan 8.250 nan 0.000 0.488 50 I N -1.659 118.759 120.570 -0.253 0.000 2.892 50 I HA 0.530 4.716 4.170 0.027 0.000 0.306 50 I C 0.305 176.329 176.117 -0.155 0.000 1.078 50 I CA -1.148 60.053 61.300 -0.165 0.000 1.032 50 I CB 1.852 39.770 38.000 -0.137 0.000 1.229 50 I HN 0.522 nan 8.210 nan 0.000 0.435 51 G N 2.521 111.253 108.800 -0.115 0.000 2.594 51 G HA2 0.377 4.353 3.960 0.027 0.000 0.243 51 G HA3 0.377 4.353 3.960 0.027 0.000 0.243 51 G C -2.085 172.755 174.900 -0.101 0.000 1.229 51 G CA -1.118 43.922 45.100 -0.101 0.000 0.843 51 G HN 0.628 nan 8.290 nan 0.000 0.578 52 P HA 0.035 nan 4.420 nan 0.000 0.251 52 P C 1.015 178.265 177.300 -0.083 0.000 1.251 52 P CA 0.530 63.578 63.100 -0.087 0.000 0.763 52 P CB 0.332 31.986 31.700 -0.076 0.000 1.067 53 E N 0.016 120.166 120.200 -0.083 0.000 2.230 53 E HA -0.087 4.279 4.350 0.027 0.000 0.192 53 E C 0.750 177.286 176.600 -0.107 0.000 0.987 53 E CA 0.011 56.361 56.400 -0.083 0.000 0.841 53 E CB -0.138 29.520 29.700 -0.069 0.000 0.783 53 E HN 0.043 nan 8.360 nan 0.000 0.481 54 N N 2.171 120.810 118.700 -0.103 0.000 2.406 54 N HA -0.008 4.748 4.740 0.027 0.000 0.274 54 N C -1.718 173.688 175.510 -0.172 0.000 1.249 54 N CA -1.007 51.975 53.050 -0.113 0.000 0.951 54 N CB 1.307 39.764 38.487 -0.050 0.000 1.241 54 N HN 0.162 nan 8.380 nan 0.000 0.485 55 P HA -0.030 nan 4.420 nan 0.000 0.242 55 P C -0.507 176.594 177.300 -0.330 0.000 1.197 55 P CA 0.459 63.347 63.100 -0.354 0.000 0.765 55 P CB 0.043 31.479 31.700 -0.440 0.000 0.936 56 Y N 0.890 121.191 120.300 0.003 0.000 2.301 56 Y HA 0.508 5.074 4.550 0.027 0.000 0.325 56 Y C 0.916 176.832 175.900 0.026 0.000 1.203 56 Y CA -0.502 57.618 58.100 0.034 0.000 1.255 56 Y CB 0.490 38.989 38.460 0.065 0.000 1.232 56 Y HN -0.115 nan 8.280 nan 0.000 0.501 57 N N -0.595 118.233 118.700 0.213 0.000 2.446 57 N HA 0.447 5.203 4.740 0.027 0.000 0.272 57 N C -1.928 173.645 175.510 0.106 0.000 1.127 57 N CA -0.508 52.621 53.050 0.131 0.000 0.896 57 N CB 1.649 40.168 38.487 0.053 0.000 1.658 57 N HN 0.526 nan 8.380 nan 0.000 0.483 58 T N 3.329 117.938 114.554 0.092 0.000 2.840 58 T HA 0.512 4.878 4.350 0.027 0.000 0.287 58 T C -2.765 171.831 174.700 -0.172 0.000 0.991 58 T CA -0.981 61.109 62.100 -0.017 0.000 0.964 58 T CB 1.887 70.772 68.868 0.028 0.000 0.954 58 T HN 0.354 nan 8.240 nan 0.000 0.438 59 P HA 0.288 nan 4.420 nan 0.000 0.271 59 P C -0.719 176.245 177.300 -0.560 0.000 1.218 59 P CA -0.309 62.392 63.100 -0.665 0.000 0.780 59 P CB 1.186 32.086 31.700 -1.333 0.000 0.901 60 V N 4.555 124.195 119.914 -0.457 0.000 2.962 60 V HA 0.814 4.950 4.120 0.027 0.000 0.313 60 V C -1.152 174.987 176.094 0.075 0.000 1.099 60 V CA -0.714 61.401 62.300 -0.308 0.000 0.971 60 V CB 1.569 33.169 31.823 -0.371 0.000 1.028 60 V HN 0.609 nan 8.190 nan 0.000 0.430 61 F N 3.377 123.447 119.950 0.200 0.000 2.754 61 F HA 1.003 5.546 4.527 0.027 0.000 0.320 61 F C -0.540 175.366 175.800 0.176 0.000 1.156 61 F CA -0.911 57.282 58.000 0.323 0.000 0.950 61 F CB 1.059 40.376 39.000 0.527 0.000 1.388 61 F HN 0.775 nan 8.300 nan 0.000 0.485 62 A N 1.390 124.587 122.820 0.628 0.000 2.350 62 A HA 0.846 5.182 4.320 0.027 0.000 0.324 62 A C -1.156 176.838 177.584 0.685 0.000 1.118 62 A CA -0.770 51.578 52.037 0.518 0.000 0.783 62 A CB 0.834 20.034 19.000 0.335 0.000 1.236 62 A HN 0.745 nan 8.150 nan 0.000 0.457 63 I N 1.019 121.902 120.570 0.522 0.000 2.603 63 I HA 0.343 4.529 4.170 0.027 0.000 0.300 63 I C -0.160 176.064 176.117 0.179 0.000 1.017 63 I CA -0.642 60.864 61.300 0.345 0.000 1.098 63 I CB 2.351 40.513 38.000 0.268 0.000 1.279 63 I HN 0.590 nan 8.210 nan 0.000 0.437 64 K N 5.528 125.884 120.400 -0.073 0.000 2.347 64 K HA 0.292 4.628 4.320 0.027 0.000 0.262 64 K C -0.799 175.706 176.600 -0.159 0.000 1.052 64 K CA -0.752 55.351 56.287 -0.307 0.000 0.946 64 K CB 0.872 32.991 32.500 -0.634 0.000 1.220 64 K HN 0.335 nan 8.250 nan 0.000 0.450 65 K N 3.086 123.431 120.400 -0.091 0.000 2.361 65 K HA -0.007 4.330 4.320 0.027 0.000 0.283 65 K C -0.186 176.365 176.600 -0.082 0.000 1.078 65 K CA 0.164 56.417 56.287 -0.056 0.000 1.041 65 K CB 0.295 32.779 32.500 -0.026 0.000 0.932 65 K HN 0.329 nan 8.250 nan 0.000 0.462 66 K N 3.352 123.707 120.400 -0.075 0.000 2.049 66 K HA -0.195 4.141 4.320 0.027 0.000 0.246 66 K C 0.312 176.874 176.600 -0.063 0.000 1.240 66 K CA 0.688 56.930 56.287 -0.075 0.000 1.305 66 K CB -0.063 32.403 32.500 -0.057 0.000 0.861 66 K HN 0.576 nan 8.250 nan 0.000 0.407 67 D N -0.467 119.887 120.400 -0.077 0.000 2.494 67 D HA 0.027 4.683 4.640 0.027 0.000 0.102 67 D C 0.425 176.683 176.300 -0.070 0.000 1.379 67 D CA 0.315 54.279 54.000 -0.060 0.000 1.455 67 D CB -0.018 40.751 40.800 -0.052 0.000 2.220 67 D HN 0.343 nan 8.370 nan 0.000 0.198 68 S N -0.897 114.757 115.700 -0.077 0.000 2.869 68 S HA 0.352 4.838 4.470 0.027 0.000 0.237 68 S C 1.167 175.691 174.600 -0.128 0.000 1.077 68 S CA 0.439 58.594 58.200 -0.075 0.000 1.140 68 S CB 0.519 63.693 63.200 -0.043 0.000 1.187 68 S HN 0.239 nan 8.310 nan 0.000 0.571 69 T N 0.451 114.945 114.554 -0.100 0.000 3.044 69 T HA 0.260 4.626 4.350 0.027 0.000 0.255 69 T C 0.660 175.244 174.700 -0.193 0.000 1.073 69 T CA 0.147 62.160 62.100 -0.145 0.000 1.125 69 T CB -0.350 68.519 68.868 0.002 0.000 0.908 69 T HN 0.426 nan 8.240 nan 0.000 0.480 70 K N 1.073 121.447 120.400 -0.043 0.000 2.550 70 K HA -0.024 4.312 4.320 0.027 0.000 0.280 70 K C -1.030 175.572 176.600 0.002 0.000 0.987 70 K CA 0.261 56.591 56.287 0.071 0.000 1.048 70 K CB 0.243 32.771 32.500 0.047 0.000 0.879 70 K HN 0.213 nan 8.250 nan 0.000 0.491 71 W N 3.043 124.353 121.300 0.016 0.000 2.509 71 W HA 0.403 5.079 4.660 0.027 0.000 0.351 71 W C 0.246 176.777 176.519 0.020 0.000 1.107 71 W CA -0.620 56.740 57.345 0.026 0.000 1.264 71 W CB 0.680 30.163 29.460 0.039 0.000 1.312 71 W HN 0.417 nan 8.180 nan 0.000 0.608 72 R N 2.492 123.159 120.500 0.278 0.000 2.589 72 R HA 0.401 4.757 4.340 0.027 0.000 0.293 72 R C -0.665 175.729 176.300 0.156 0.000 0.963 72 R CA -0.835 55.362 56.100 0.162 0.000 0.905 72 R CB 1.370 31.733 30.300 0.105 0.000 1.144 72 R HN 0.583 nan 8.270 nan 0.000 0.459 73 K N 4.293 124.738 120.400 0.074 0.000 2.201 73 K HA 0.245 4.581 4.320 0.027 0.000 0.278 73 K C -1.439 175.106 176.600 -0.092 0.000 1.027 73 K CA -0.551 55.730 56.287 -0.011 0.000 0.909 73 K CB 0.872 33.342 32.500 -0.050 0.000 1.062 73 K HN 0.385 nan 8.250 nan 0.000 0.465 74 L N 5.414 126.476 121.223 -0.269 0.000 2.376 74 L HA 0.342 4.698 4.340 0.027 0.000 0.275 74 L C -1.436 175.042 176.870 -0.654 0.000 0.987 74 L CA -0.634 53.935 54.840 -0.451 0.000 0.828 74 L CB 1.966 43.656 42.059 -0.616 0.000 1.249 74 L HN 0.386 nan 8.230 nan 0.000 0.409 75 V N 3.019 122.645 119.914 -0.479 0.000 2.394 75 V HA 0.366 4.502 4.120 0.027 0.000 0.282 75 V C -0.483 175.238 176.094 -0.622 0.000 1.031 75 V CA -0.717 61.200 62.300 -0.639 0.000 0.881 75 V CB 1.576 32.955 31.823 -0.741 0.000 0.982 75 V HN 0.658 nan 8.190 nan 0.000 0.451 76 D N 3.236 123.325 120.400 -0.519 0.000 2.380 76 D HA 0.302 4.958 4.640 0.027 0.000 0.230 76 D C 0.052 176.172 176.300 -0.300 0.000 1.154 76 D CA -0.118 53.753 54.000 -0.216 0.000 0.859 76 D CB 0.486 41.345 40.800 0.099 0.000 1.045 76 D HN 0.438 nan 8.370 nan 0.000 0.495 77 F N 2.367 122.364 119.950 0.078 0.000 2.639 77 F HA 0.246 4.789 4.527 0.027 0.000 0.300 77 F C 2.030 177.905 175.800 0.124 0.000 1.109 77 F CA -0.531 57.537 58.000 0.112 0.000 1.335 77 F CB 0.315 39.410 39.000 0.159 0.000 1.014 77 F HN 0.213 nan 8.300 nan 0.000 0.537 78 R N 0.480 121.122 120.500 0.236 0.000 2.113 78 R HA -0.195 4.161 4.340 0.027 0.000 0.244 78 R C 1.869 178.273 176.300 0.173 0.000 1.142 78 R CA 1.717 57.925 56.100 0.181 0.000 0.953 78 R CB -0.341 30.047 30.300 0.146 0.000 0.860 78 R HN 0.230 nan 8.270 nan 0.000 0.438 79 E N 0.748 121.050 120.200 0.171 0.000 2.047 79 E HA -0.166 4.200 4.350 0.027 0.000 0.191 79 E C 2.036 178.740 176.600 0.172 0.000 0.987 79 E CA 0.838 57.326 56.400 0.148 0.000 0.799 79 E CB -0.347 29.430 29.700 0.127 0.000 0.752 79 E HN 0.153 nan 8.360 nan 0.000 0.449 80 L N 2.047 123.423 121.223 0.256 0.000 2.046 80 L HA -0.151 4.205 4.340 0.027 0.000 0.208 80 L C 1.557 178.602 176.870 0.292 0.000 1.077 80 L CA 1.648 56.657 54.840 0.283 0.000 0.747 80 L CB -0.620 41.691 42.059 0.420 0.000 0.896 80 L HN -0.008 nan 8.230 nan 0.000 0.432 81 N N 0.107 118.974 118.700 0.279 0.000 2.166 81 N HA -0.182 4.574 4.740 0.027 0.000 0.186 81 N C 1.731 177.297 175.510 0.094 0.000 1.019 81 N CA 1.371 54.517 53.050 0.160 0.000 0.856 81 N CB -0.238 38.318 38.487 0.115 0.000 0.993 81 N HN 0.466 nan 8.380 nan 0.000 0.426 82 K N 0.610 121.068 120.400 0.098 0.000 2.147 82 K HA -0.011 4.325 4.320 0.027 0.000 0.205 82 K C 1.564 178.191 176.600 0.045 0.000 1.049 82 K CA 0.920 57.242 56.287 0.059 0.000 0.936 82 K CB 0.019 32.557 32.500 0.064 0.000 0.722 82 K HN 0.204 nan 8.250 nan 0.000 0.446 83 R N 0.078 120.617 120.500 0.065 0.000 2.334 83 R HA 0.087 4.443 4.340 0.027 0.000 0.216 83 R C 0.170 176.500 176.300 0.050 0.000 0.905 83 R CA 0.163 56.283 56.100 0.032 0.000 1.064 83 R CB 0.584 30.884 30.300 0.001 0.000 1.046 83 R HN -0.044 nan 8.270 nan 0.000 0.508 84 T N 2.135 116.754 114.554 0.108 0.000 2.882 84 T HA 0.093 4.459 4.350 0.027 0.000 0.287 84 T C 0.058 174.709 174.700 -0.083 0.000 0.992 84 T CA -0.655 61.526 62.100 0.134 0.000 1.076 84 T CB 1.473 70.519 68.868 0.298 0.000 0.961 84 T HN 0.219 nan 8.240 nan 0.000 0.490 85 Q N 2.225 121.893 119.800 -0.219 0.000 2.540 85 Q HA 0.100 4.456 4.340 0.027 0.000 0.256 85 Q C -0.750 174.890 176.000 -0.600 0.000 1.084 85 Q CA -0.203 55.364 55.803 -0.393 0.000 0.956 85 Q CB 0.415 28.863 28.738 -0.483 0.000 1.303 85 Q HN 0.419 nan 8.270 nan 0.000 0.509 86 D N 0.529 120.656 120.400 -0.454 0.000 2.264 86 D HA 0.310 4.966 4.640 0.027 0.000 0.249 86 D C -0.811 175.176 176.300 -0.521 0.000 1.070 86 D CA 0.026 53.813 54.000 -0.355 0.000 0.912 86 D CB 0.562 41.263 40.800 -0.165 0.000 1.193 86 D HN 0.348 nan 8.370 nan 0.000 0.427 87 F N -0.081 119.796 119.950 -0.122 0.000 2.557 87 F HA 0.275 4.818 4.527 0.027 0.000 0.336 87 F C 0.457 176.266 175.800 0.015 0.000 1.058 87 F CA -1.183 56.773 58.000 -0.074 0.000 0.988 87 F CB 1.009 39.906 39.000 -0.170 0.000 1.275 87 F HN 0.267 nan 8.300 nan 0.000 0.488 88 W N 4.171 125.533 121.300 0.104 0.000 2.655 88 W HA 0.120 4.796 4.660 0.027 0.000 0.333 88 W C -0.042 176.490 176.519 0.023 0.000 1.382 88 W CA -0.660 56.704 57.345 0.032 0.000 1.398 88 W CB 0.255 29.725 29.460 0.016 0.000 1.481 88 W HN 0.676 nan 8.180 nan 0.000 0.526 89 E N 3.219 122.989 120.200 -0.717 0.000 2.829 89 E HA -0.058 4.308 4.350 0.027 0.000 0.264 89 E C -0.088 176.191 176.600 -0.535 0.000 0.922 89 E CA -0.199 55.838 56.400 -0.604 0.000 0.960 89 E CB 0.291 29.591 29.700 -0.667 0.000 0.918 89 E HN 0.190 nan 8.360 nan 0.000 0.497 90 V N 3.602 123.349 119.914 -0.278 0.000 3.287 90 V HA -0.140 3.996 4.120 0.027 0.000 0.306 90 V C 1.063 177.072 176.094 -0.142 0.000 1.103 90 V CA 0.197 62.394 62.300 -0.172 0.000 1.159 90 V CB 0.451 32.203 31.823 -0.119 0.000 1.036 90 V HN 0.912 nan 8.190 nan 0.000 0.487 91 Q N 1.536 121.305 119.800 -0.052 0.000 2.858 91 Q HA -0.134 4.222 4.340 0.027 0.000 0.326 91 Q C 0.427 176.449 176.000 0.035 0.000 1.176 91 Q CA 0.147 55.966 55.803 0.025 0.000 1.124 91 Q CB -0.258 28.541 28.738 0.101 0.000 1.044 91 Q HN 0.628 nan 8.270 nan 0.000 0.423 92 L N 3.604 124.821 121.223 -0.009 0.000 2.127 92 L HA 0.228 4.584 4.340 0.027 0.000 0.203 92 L C 0.895 177.799 176.870 0.058 0.000 1.080 92 L CA 1.937 56.776 54.840 -0.002 0.000 0.768 92 L CB -0.421 41.602 42.059 -0.060 0.000 0.924 92 L HN 0.709 nan 8.230 nan 0.000 0.444 93 G N 0.019 108.863 108.800 0.074 0.000 2.448 93 G HA2 0.504 4.480 3.960 0.027 0.000 0.285 93 G HA3 0.504 4.480 3.960 0.027 0.000 0.285 93 G C -0.630 174.369 174.900 0.165 0.000 1.176 93 G CA -0.121 45.037 45.100 0.096 0.000 0.852 93 G HN 0.386 nan 8.290 nan 0.000 0.530 94 I N -0.777 119.890 120.570 0.161 0.000 2.892 94 I HA 0.698 4.884 4.170 0.027 0.000 0.306 94 I C -2.591 173.611 176.117 0.142 0.000 1.078 94 I CA -2.607 58.840 61.300 0.245 0.000 1.032 94 I CB 2.084 40.250 38.000 0.278 0.000 1.229 94 I HN 0.222 nan 8.210 nan 0.000 0.435 95 P HA 0.246 nan 4.420 nan 0.000 0.274 95 P C -1.252 175.985 177.300 -0.105 0.000 1.231 95 P CA 0.011 63.031 63.100 -0.134 0.000 0.790 95 P CB 0.309 31.742 31.700 -0.444 0.000 0.951 96 H N 3.021 121.909 119.070 -0.304 0.000 2.467 96 H HA 0.193 4.765 4.556 0.027 0.000 0.326 96 H C -1.811 173.153 175.328 -0.607 0.000 1.094 96 H CA -2.139 53.646 56.048 -0.438 0.000 1.253 96 H CB 1.466 30.950 29.762 -0.465 0.000 1.439 96 H HN 0.197 nan 8.280 nan 0.000 0.479 97 P HA -0.195 nan 4.420 nan 0.000 0.218 97 P C 1.033 178.026 177.300 -0.513 0.000 1.152 97 P CA 2.267 64.888 63.100 -0.798 0.000 0.857 97 P CB 0.075 30.958 31.700 -1.361 0.000 0.787 98 A N -0.810 121.716 122.820 -0.490 0.000 2.178 98 A HA -0.004 4.332 4.320 0.027 0.000 0.218 98 A C 2.182 179.944 177.584 0.296 0.000 1.157 98 A CA 1.679 53.730 52.037 0.024 0.000 0.689 98 A CB -1.437 17.663 19.000 0.166 0.000 0.787 98 A HN 0.328 nan 8.150 nan 0.000 0.465 99 G N -0.999 107.777 108.800 -0.040 0.000 3.088 99 G HA2 0.383 4.359 3.960 0.027 0.000 0.217 99 G HA3 0.383 4.359 3.960 0.027 0.000 0.217 99 G C 0.494 175.437 174.900 0.072 0.000 1.159 99 G CA -0.299 44.735 45.100 -0.110 0.000 0.760 99 G HN 0.388 nan 8.290 nan 0.000 0.550 100 L N 0.183 121.432 121.223 0.044 0.000 2.439 100 L HA 0.418 4.774 4.340 0.027 0.000 0.261 100 L C 0.073 176.952 176.870 0.015 0.000 1.153 100 L CA -0.533 54.248 54.840 -0.099 0.000 0.808 100 L CB 0.981 42.777 42.059 -0.439 0.000 1.126 100 L HN -0.090 nan 8.230 nan 0.000 0.460 101 K N 1.361 121.717 120.400 -0.073 0.000 2.185 101 K HA 0.286 4.622 4.320 0.027 0.000 0.269 101 K C -0.672 175.839 176.600 -0.150 0.000 0.987 101 K CA -0.895 55.389 56.287 -0.004 0.000 0.865 101 K CB 1.622 34.127 32.500 0.009 0.000 1.090 101 K HN 0.440 nan 8.250 nan 0.000 0.450 102 K N 2.308 122.710 120.400 0.004 0.000 2.469 102 K HA 0.093 4.429 4.320 0.027 0.000 0.274 102 K C -0.258 176.339 176.600 -0.004 0.000 0.983 102 K CA -0.023 56.289 56.287 0.042 0.000 0.974 102 K CB 0.505 33.169 32.500 0.274 0.000 0.913 102 K HN 0.183 nan 8.250 nan 0.000 0.493 103 K N 2.031 122.427 120.400 -0.006 0.000 2.395 103 K HA 0.190 4.526 4.320 0.027 0.000 0.245 103 K C 0.200 176.806 176.600 0.010 0.000 1.017 103 K CA -0.854 55.432 56.287 -0.002 0.000 0.852 103 K CB 1.641 34.133 32.500 -0.013 0.000 1.311 103 K HN 0.623 nan 8.250 nan 0.000 0.452 104 K N 0.202 120.593 120.400 -0.015 0.000 2.098 104 K HA 0.111 4.447 4.320 0.027 0.000 0.203 104 K C -0.025 176.523 176.600 -0.087 0.000 1.051 104 K CA 0.833 57.101 56.287 -0.031 0.000 0.957 104 K CB 0.363 32.846 32.500 -0.028 0.000 0.738 104 K HN 0.394 nan 8.250 nan 0.000 0.447 105 S N -0.105 115.478 115.700 -0.195 0.000 2.536 105 S HA 0.477 4.963 4.470 0.027 0.000 0.287 105 S C -1.460 172.980 174.600 -0.267 0.000 1.101 105 S CA -0.796 57.176 58.200 -0.380 0.000 0.950 105 S CB 2.464 65.083 63.200 -0.969 0.000 1.056 105 S HN -0.054 nan 8.310 nan 0.000 0.481 106 V N 2.577 122.476 119.914 -0.025 0.000 2.577 106 V HA 0.597 4.733 4.120 0.027 0.000 0.303 106 V C -0.530 175.805 176.094 0.402 0.000 1.042 106 V CA -0.478 61.960 62.300 0.230 0.000 0.872 106 V CB 2.239 34.253 31.823 0.319 0.000 0.998 106 V HN 0.895 nan 8.190 nan 0.000 0.423 107 T N 3.827 118.614 114.554 0.387 0.000 2.824 107 T HA 0.530 4.896 4.350 0.027 0.000 0.282 107 T C -0.851 173.856 174.700 0.011 0.000 0.993 107 T CA -0.336 61.949 62.100 0.308 0.000 0.967 107 T CB 1.840 70.885 68.868 0.296 0.000 0.960 107 T HN 0.495 nan 8.240 nan 0.000 0.441 108 V N 5.876 125.663 119.914 -0.213 0.000 2.483 108 V HA 0.703 4.839 4.120 0.027 0.000 0.295 108 V C -1.197 174.705 176.094 -0.321 0.000 1.035 108 V CA -0.698 61.220 62.300 -0.636 0.000 0.896 108 V CB 0.882 31.932 31.823 -1.289 0.000 0.986 108 V HN 0.751 nan 8.190 nan 0.000 0.447 109 L N 5.386 126.437 121.223 -0.287 0.000 2.362 109 L HA 0.610 4.966 4.340 0.027 0.000 0.275 109 L C -0.984 175.814 176.870 -0.121 0.000 0.998 109 L CA -0.723 54.031 54.840 -0.143 0.000 0.820 109 L CB 2.137 44.141 42.059 -0.091 0.000 1.270 109 L HN 0.593 nan 8.230 nan 0.000 0.415 110 D N 1.573 121.933 120.400 -0.067 0.000 2.210 110 D HA 0.391 5.047 4.640 0.027 0.000 0.249 110 D C -0.651 175.641 176.300 -0.012 0.000 1.062 110 D CA -0.119 53.858 54.000 -0.038 0.000 0.891 110 D CB 2.310 43.096 40.800 -0.024 0.000 1.186 110 D HN 0.029 nan 8.370 nan 0.000 0.432 111 V N 2.183 122.099 119.914 0.003 0.000 2.313 111 V HA 0.564 4.700 4.120 0.027 0.000 0.278 111 V C 0.751 176.842 176.094 -0.006 0.000 1.017 111 V CA -0.773 61.546 62.300 0.031 0.000 0.823 111 V CB 1.321 33.213 31.823 0.115 0.000 1.010 111 V HN 0.634 nan 8.190 nan 0.000 0.443 112 G N 2.261 111.065 108.800 0.007 0.000 2.395 112 G HA2 0.499 4.475 3.960 0.027 0.000 0.283 112 G HA3 0.499 4.475 3.960 0.027 0.000 0.283 112 G C -0.100 174.830 174.900 0.050 0.000 1.178 112 G CA -0.215 44.887 45.100 0.005 0.000 0.837 112 G HN 0.785 nan 8.290 nan 0.000 0.518 113 D N 0.095 120.566 120.400 0.119 0.000 2.716 113 D HA -0.218 4.438 4.640 0.027 0.000 0.239 113 D C 1.538 177.967 176.300 0.216 0.000 1.125 113 D CA 0.930 55.163 54.000 0.390 0.000 0.681 113 D CB -1.200 39.711 40.800 0.184 0.000 1.070 113 D HN 0.642 nan 8.370 nan 0.000 0.432 114 A N -0.188 122.582 122.820 -0.085 0.000 1.834 114 A HA -0.209 4.127 4.320 0.027 0.000 0.216 114 A C 1.966 179.478 177.584 -0.119 0.000 1.203 114 A CA 1.638 53.496 52.037 -0.299 0.000 0.621 114 A CB -0.885 17.485 19.000 -1.050 0.000 0.841 114 A HN 0.557 nan 8.150 nan 0.000 0.446 115 Y N -1.940 118.076 120.300 -0.473 0.000 2.274 115 Y HA -0.214 4.352 4.550 0.027 0.000 0.290 115 Y C 2.237 178.032 175.900 -0.174 0.000 1.145 115 Y CA 0.541 58.432 58.100 -0.347 0.000 1.203 115 Y CB -0.407 37.761 38.460 -0.486 0.000 0.984 115 Y HN 0.311 nan 8.280 nan 0.000 0.533 116 F N 0.334 120.358 119.950 0.122 0.000 2.307 116 F HA -0.203 4.340 4.527 0.027 0.000 0.301 116 F C 2.177 178.044 175.800 0.111 0.000 1.076 116 F CA 1.335 59.400 58.000 0.108 0.000 1.383 116 F CB -0.539 38.494 39.000 0.054 0.000 1.055 116 F HN -0.044 nan 8.300 nan 0.000 0.526 117 S N -1.458 114.413 115.700 0.285 0.000 2.574 117 S HA 0.407 4.893 4.470 0.027 0.000 0.242 117 S C -0.170 174.556 174.600 0.210 0.000 0.982 117 S CA -0.378 57.961 58.200 0.231 0.000 0.977 117 S CB -0.449 62.886 63.200 0.224 0.000 0.814 117 S HN -0.107 nan 8.310 nan 0.000 0.464 118 V N 2.533 122.560 119.914 0.188 0.000 2.443 118 V HA 0.468 4.605 4.120 0.027 0.000 0.293 118 V C -2.638 173.520 176.094 0.107 0.000 1.021 118 V CA -2.199 60.191 62.300 0.149 0.000 0.848 118 V CB 1.423 33.340 31.823 0.156 0.000 0.998 118 V HN 0.120 nan 8.190 nan 0.000 0.424 119 P HA 0.040 nan 4.420 nan 0.000 0.269 119 P C -0.847 176.481 177.300 0.047 0.000 1.205 119 P CA 0.056 63.203 63.100 0.078 0.000 0.780 119 P CB 0.477 32.223 31.700 0.078 0.000 0.858 120 L N 1.949 123.195 121.223 0.039 0.000 2.385 120 L HA 0.434 4.790 4.340 0.027 0.000 0.273 120 L C -0.604 176.288 176.870 0.037 0.000 0.990 120 L CA -0.921 53.919 54.840 0.000 0.000 0.821 120 L CB 1.515 43.551 42.059 -0.039 0.000 1.279 120 L HN 0.183 nan 8.230 nan 0.000 0.412 121 D N 2.912 123.340 120.400 0.047 0.000 2.581 121 D HA -0.091 4.565 4.640 0.027 0.000 0.238 121 D C 1.036 177.398 176.300 0.104 0.000 1.145 121 D CA 0.898 54.947 54.000 0.082 0.000 0.866 121 D CB 0.849 41.708 40.800 0.097 0.000 1.151 121 D HN 0.740 nan 8.370 nan 0.000 0.500 122 E N 2.215 122.459 120.200 0.073 0.000 2.086 122 E HA -0.242 4.124 4.350 0.027 0.000 0.200 122 E C 0.879 177.507 176.600 0.047 0.000 1.012 122 E CA 1.538 57.968 56.400 0.051 0.000 0.812 122 E CB 0.086 29.809 29.700 0.037 0.000 0.743 122 E HN 0.600 nan 8.360 nan 0.000 0.453 123 D N -1.002 119.447 120.400 0.082 0.000 2.392 123 D HA -0.091 4.565 4.640 0.027 0.000 0.228 123 D C 0.992 177.371 176.300 0.131 0.000 1.003 123 D CA 0.519 54.568 54.000 0.082 0.000 0.917 123 D CB 0.006 40.879 40.800 0.121 0.000 0.890 123 D HN 0.133 nan 8.370 nan 0.000 0.532 124 F N 0.518 120.463 119.950 -0.009 0.000 2.653 124 F HA 0.188 4.732 4.527 0.027 0.000 0.288 124 F C 1.903 177.650 175.800 -0.088 0.000 1.121 124 F CA -0.039 57.992 58.000 0.051 0.000 1.384 124 F CB 0.299 39.336 39.000 0.063 0.000 1.115 124 F HN -0.276 nan 8.300 nan 0.000 0.599 125 R N 1.119 121.590 120.500 -0.049 0.000 2.133 125 R HA -0.240 4.116 4.340 0.027 0.000 0.247 125 R C 2.032 178.208 176.300 -0.207 0.000 1.151 125 R CA 2.022 58.064 56.100 -0.097 0.000 0.971 125 R CB -0.701 29.587 30.300 -0.020 0.000 0.866 125 R HN 0.368 nan 8.270 nan 0.000 0.447 126 K N -0.287 119.895 120.400 -0.363 0.000 2.519 126 K HA -0.143 4.193 4.320 0.027 0.000 0.196 126 K C 0.705 177.028 176.600 -0.463 0.000 1.041 126 K CA 1.324 57.386 56.287 -0.374 0.000 0.954 126 K CB -0.002 32.254 32.500 -0.406 0.000 0.774 126 K HN 0.238 nan 8.250 nan 0.000 0.480 127 Y N 1.730 121.762 120.300 -0.447 0.000 2.510 127 Y HA 0.026 4.592 4.550 0.027 0.000 0.273 127 Y C 2.171 177.914 175.900 -0.262 0.000 1.119 127 Y CA 0.830 58.579 58.100 -0.586 0.000 1.286 127 Y CB 0.157 38.018 38.460 -0.998 0.000 1.061 127 Y HN 0.270 nan 8.280 nan 0.000 0.542 128 T N -2.035 112.491 114.554 -0.046 0.000 3.169 128 T HA 0.394 4.760 4.350 0.027 0.000 0.250 128 T C 0.904 175.850 174.700 0.411 0.000 1.111 128 T CA 0.049 62.280 62.100 0.218 0.000 1.010 128 T CB -0.650 68.331 68.868 0.188 0.000 0.984 128 T HN 0.181 nan 8.240 nan 0.000 0.537 129 A N 1.851 124.802 122.820 0.219 0.000 2.548 129 A HA 0.515 4.851 4.320 0.027 0.000 0.247 129 A C 0.000 177.728 177.584 0.240 0.000 1.067 129 A CA -0.433 51.691 52.037 0.146 0.000 0.757 129 A CB -0.681 18.375 19.000 0.093 0.000 0.996 129 A HN 0.755 nan 8.150 nan 0.000 0.504 130 F N -0.038 119.973 119.950 0.103 0.000 2.650 130 F HA 0.888 5.431 4.527 0.027 0.000 0.320 130 F C -0.230 175.596 175.800 0.044 0.000 1.091 130 F CA -0.864 57.159 58.000 0.038 0.000 0.962 130 F CB 1.385 40.390 39.000 0.010 0.000 1.363 130 F HN 0.342 nan 8.300 nan 0.000 0.482 131 T N 2.529 117.226 114.554 0.239 0.000 2.900 131 T HA 0.546 4.912 4.350 0.027 0.000 0.295 131 T C -1.084 173.725 174.700 0.181 0.000 1.044 131 T CA -0.471 61.699 62.100 0.117 0.000 0.995 131 T CB 1.870 70.751 68.868 0.021 0.000 1.072 131 T HN 0.502 nan 8.240 nan 0.000 0.473 132 I N 3.617 124.280 120.570 0.155 0.000 2.337 132 I HA 0.308 4.494 4.170 0.027 0.000 0.285 132 I C -2.457 173.699 176.117 0.065 0.000 1.041 132 I CA -3.017 58.367 61.300 0.140 0.000 1.199 132 I CB 0.853 38.971 38.000 0.198 0.000 1.370 132 I HN 0.270 nan 8.210 nan 0.000 0.470 133 P HA 0.001 nan 4.420 nan 0.000 0.263 133 P C 0.092 177.403 177.300 0.019 0.000 1.195 133 P CA 0.224 63.340 63.100 0.027 0.000 0.762 133 P CB 0.362 32.083 31.700 0.035 0.000 0.799 134 S N 3.980 119.684 115.700 0.007 0.000 2.576 134 S HA 0.099 4.585 4.470 0.027 0.000 0.276 134 S C 1.573 176.174 174.600 0.001 0.000 1.339 134 S CA -0.601 57.600 58.200 0.001 0.000 1.039 134 S CB 0.224 63.419 63.200 -0.009 0.000 0.902 134 S HN 0.403 nan 8.310 nan 0.000 0.516 135 I N -0.486 120.083 120.570 -0.002 0.000 2.315 135 I HA -0.060 4.126 4.170 0.027 0.000 0.248 135 I C 0.317 176.432 176.117 -0.002 0.000 1.117 135 I CA 0.451 61.749 61.300 -0.003 0.000 1.404 135 I CB -1.987 36.009 38.000 -0.007 0.000 1.071 135 I HN 0.503 nan 8.210 nan 0.000 0.419 136 N N 3.941 122.638 118.700 -0.004 0.000 2.412 136 N HA -0.069 4.687 4.740 0.027 0.000 0.254 136 N C 0.780 176.288 175.510 -0.004 0.000 1.232 136 N CA 0.166 53.213 53.050 -0.005 0.000 0.880 136 N CB 0.498 38.981 38.487 -0.008 0.000 1.076 136 N HN 0.328 nan 8.380 nan 0.000 0.458 137 N N 2.214 120.912 118.700 -0.003 0.000 2.106 137 N HA -0.093 4.663 4.740 0.027 0.000 0.188 137 N C 0.849 176.357 175.510 -0.003 0.000 1.029 137 N CA 1.312 54.361 53.050 -0.001 0.000 0.848 137 N CB 0.167 38.654 38.487 -0.000 0.000 1.007 137 N HN 0.511 nan 8.380 nan 0.000 0.423 138 K N -0.240 120.156 120.400 -0.006 0.000 2.418 138 K HA 0.082 4.418 4.320 0.027 0.000 0.195 138 K C 0.369 176.962 176.600 -0.012 0.000 1.035 138 K CA 0.357 56.639 56.287 -0.008 0.000 1.003 138 K CB 0.177 32.672 32.500 -0.008 0.000 0.793 138 K HN 0.017 nan 8.250 nan 0.000 0.494 139 T N 3.085 117.631 114.554 -0.012 0.000 2.889 139 T HA 0.237 4.604 4.350 0.027 0.000 0.291 139 T C -2.487 172.201 174.700 -0.019 0.000 0.995 139 T CA -1.549 60.541 62.100 -0.017 0.000 1.092 139 T CB 1.368 70.226 68.868 -0.017 0.000 0.954 139 T HN -0.130 nan 8.240 nan 0.000 0.506 140 P HA 0.357 nan 4.420 nan 0.000 0.285 140 P C 0.284 177.562 177.300 -0.036 0.000 1.259 140 P CA -0.338 62.743 63.100 -0.032 0.000 0.794 140 P CB 0.647 32.322 31.700 -0.042 0.000 0.940 141 G N 2.844 111.626 108.800 -0.030 0.000 2.634 141 G HA2 0.399 4.375 3.960 0.027 0.000 0.255 141 G HA3 0.399 4.375 3.960 0.027 0.000 0.255 141 G C -0.006 174.858 174.900 -0.060 0.000 1.205 141 G CA -0.686 44.398 45.100 -0.026 0.000 0.884 141 G HN 0.623 nan 8.290 nan 0.000 0.549 142 I N -1.707 118.824 120.570 -0.065 0.000 2.396 142 I HA 0.618 4.804 4.170 0.027 0.000 0.292 142 I C -0.142 175.850 176.117 -0.209 0.000 0.999 142 I CA -0.850 60.344 61.300 -0.176 0.000 1.310 142 I CB 1.303 39.165 38.000 -0.231 0.000 1.404 142 I HN 0.234 nan 8.210 nan 0.000 0.496 143 R N 4.945 125.248 120.500 -0.329 0.000 2.445 143 R HA 0.603 4.959 4.340 0.027 0.000 0.308 143 R C -1.474 174.529 176.300 -0.495 0.000 0.961 143 R CA -0.483 55.426 56.100 -0.318 0.000 0.862 143 R CB 1.788 31.964 30.300 -0.207 0.000 1.144 143 R HN 0.594 nan 8.270 nan 0.000 0.447 144 Y N 0.261 120.177 120.300 -0.640 0.000 2.686 144 Y HA 0.384 4.950 4.550 0.027 0.000 0.330 144 Y C 0.035 175.584 175.900 -0.586 0.000 1.082 144 Y CA -0.929 56.793 58.100 -0.630 0.000 1.158 144 Y CB 1.579 39.578 38.460 -0.767 0.000 1.333 144 Y HN 0.456 nan 8.280 nan 0.000 0.519 145 Q N -0.835 118.880 119.800 -0.142 0.000 2.462 145 Q HA 0.503 4.859 4.340 0.027 0.000 0.285 145 Q C -2.206 173.820 176.000 0.044 0.000 1.035 145 Q CA -1.081 54.716 55.803 -0.009 0.000 0.799 145 Q CB 1.982 30.710 28.738 -0.017 0.000 1.452 145 Q HN 0.623 nan 8.270 nan 0.000 0.404 146 Y N 1.136 121.495 120.300 0.099 0.000 2.304 146 Y HA 0.254 4.820 4.550 0.027 0.000 0.327 146 Y C 0.794 176.712 175.900 0.029 0.000 1.209 146 Y CA 0.166 58.321 58.100 0.091 0.000 1.299 146 Y CB 1.102 39.597 38.460 0.058 0.000 1.249 146 Y HN 0.741 nan 8.280 nan 0.000 0.519 147 N N 0.619 119.439 118.700 0.200 0.000 2.227 147 N HA 0.086 4.842 4.740 0.027 0.000 0.196 147 N C -0.572 175.019 175.510 0.135 0.000 1.142 147 N CA 0.445 53.570 53.050 0.126 0.000 0.887 147 N CB 0.917 39.458 38.487 0.090 0.000 1.022 147 N HN 0.382 nan 8.380 nan 0.000 0.500 148 V N -2.386 117.650 119.914 0.203 0.000 3.156 148 V HA 0.536 4.672 4.120 0.027 0.000 0.311 148 V C -0.058 176.069 176.094 0.055 0.000 1.208 148 V CA -1.149 61.239 62.300 0.148 0.000 1.063 148 V CB 1.469 33.411 31.823 0.199 0.000 1.098 148 V HN -0.154 nan 8.190 nan 0.000 0.452 149 L N 3.548 124.758 121.223 -0.021 0.000 2.562 149 L HA 0.301 4.657 4.340 0.027 0.000 0.271 149 L C -2.059 174.680 176.870 -0.218 0.000 1.167 149 L CA -1.018 53.726 54.840 -0.159 0.000 0.917 149 L CB 0.418 42.367 42.059 -0.183 0.000 1.187 149 L HN 0.554 nan 8.230 nan 0.000 0.482 150 P HA 0.073 nan 4.420 nan 0.000 0.286 150 P C -0.842 176.337 177.300 -0.202 0.000 1.269 150 P CA -0.699 62.018 63.100 -0.638 0.000 0.787 150 P CB 1.281 32.168 31.700 -1.355 0.000 0.920 151 Q N 2.255 122.017 119.800 -0.064 0.000 2.300 151 Q HA 0.325 4.681 4.340 0.027 0.000 0.280 151 Q C 1.364 177.463 176.000 0.166 0.000 1.033 151 Q CA 2.003 57.858 55.803 0.087 0.000 0.903 151 Q CB -0.569 28.124 28.738 -0.076 0.000 1.195 151 Q HN 0.862 nan 8.270 nan 0.000 0.386 152 G N 2.697 111.610 108.800 0.188 0.000 2.213 152 G HA2 -0.279 3.697 3.960 0.027 0.000 0.236 152 G HA3 -0.279 3.697 3.960 0.027 0.000 0.236 152 G C -0.486 174.550 174.900 0.226 0.000 0.991 152 G CA -0.101 45.138 45.100 0.232 0.000 0.629 152 G HN 0.663 nan 8.290 nan 0.000 0.517 153 W N 2.171 123.349 121.300 -0.203 0.000 2.251 153 W HA 0.635 5.311 4.660 0.027 0.000 0.329 153 W C 1.405 177.783 176.519 -0.234 0.000 1.234 153 W CA -0.183 56.942 57.345 -0.366 0.000 1.228 153 W CB 0.912 29.989 29.460 -0.639 0.000 1.135 153 W HN 0.088 nan 8.180 nan 0.000 0.576 154 K N 2.320 122.193 120.400 -0.878 0.000 2.020 154 K HA -0.170 4.166 4.320 0.027 0.000 0.212 154 K C 1.785 177.749 176.600 -1.061 0.000 1.050 154 K CA 2.122 57.941 56.287 -0.781 0.000 0.929 154 K CB -0.764 31.404 32.500 -0.552 0.000 0.714 154 K HN 0.744 nan 8.250 nan 0.000 0.443 155 G N -0.554 106.974 108.800 -2.121 0.000 2.920 155 G HA2 -0.074 3.902 3.960 0.027 0.000 0.208 155 G HA3 -0.074 3.902 3.960 0.027 0.000 0.208 155 G C 1.198 175.374 174.900 -1.207 0.000 1.159 155 G CA 0.267 43.977 45.100 -2.316 0.000 0.784 155 G HN 0.249 nan 8.290 nan 0.000 0.535 156 S N 1.689 116.940 115.700 -0.748 0.000 2.353 156 S HA -0.087 4.399 4.470 0.027 0.000 0.222 156 S C 0.127 174.275 174.600 -0.752 0.000 1.035 156 S CA 1.450 59.234 58.200 -0.693 0.000 1.025 156 S CB -0.690 61.962 63.200 -0.914 0.000 0.902 156 S HN 0.294 nan 8.310 nan 0.000 0.440 157 P HA -0.049 nan 4.420 nan 0.000 0.215 157 P C 1.443 178.654 177.300 -0.148 0.000 1.157 157 P CA 1.516 64.504 63.100 -0.186 0.000 0.868 157 P CB -0.092 31.532 31.700 -0.125 0.000 0.788 158 A N -0.817 121.831 122.820 -0.286 0.000 1.872 158 A HA -0.135 4.201 4.320 0.027 0.000 0.214 158 A C 2.197 179.659 177.584 -0.203 0.000 1.187 158 A CA 1.341 53.243 52.037 -0.225 0.000 0.614 158 A CB -1.572 17.272 19.000 -0.261 0.000 0.826 158 A HN 0.089 nan 8.150 nan 0.000 0.442 159 I N -1.588 118.802 120.570 -0.301 0.000 2.394 159 I HA -0.201 3.985 4.170 0.027 0.000 0.251 159 I C 2.336 178.392 176.117 -0.102 0.000 1.136 159 I CA 1.340 62.525 61.300 -0.192 0.000 1.425 159 I CB -0.286 37.595 38.000 -0.199 0.000 1.079 159 I HN 0.512 nan 8.210 nan 0.000 0.425 160 F N 1.518 121.322 119.950 -0.243 0.000 2.113 160 F HA -0.279 4.264 4.527 0.027 0.000 0.297 160 F C 2.722 178.462 175.800 -0.100 0.000 1.103 160 F CA 1.758 59.673 58.000 -0.142 0.000 1.248 160 F CB -0.183 38.773 39.000 -0.073 0.000 0.999 160 F HN -0.017 nan 8.300 nan 0.000 0.475 161 Q N 0.042 119.656 119.800 -0.310 0.000 2.061 161 Q HA -0.262 4.094 4.340 0.027 0.000 0.204 161 Q C 2.440 178.246 176.000 -0.323 0.000 0.984 161 Q CA 2.214 57.782 55.803 -0.391 0.000 0.846 161 Q CB -0.473 28.162 28.738 -0.173 0.000 0.902 161 Q HN 0.490 nan 8.270 nan 0.000 0.421 162 S N -0.439 115.142 115.700 -0.199 0.000 2.372 162 S HA -0.211 4.276 4.470 0.027 0.000 0.227 162 S C 2.009 176.493 174.600 -0.194 0.000 1.044 162 S CA 1.966 60.079 58.200 -0.144 0.000 1.050 162 S CB -0.411 62.738 63.200 -0.084 0.000 0.901 162 S HN 0.531 nan 8.310 nan 0.000 0.447 163 S N 1.253 116.812 115.700 -0.235 0.000 2.356 163 S HA -0.094 4.392 4.470 0.027 0.000 0.223 163 S C 1.852 176.233 174.600 -0.366 0.000 1.032 163 S CA 1.627 59.673 58.200 -0.257 0.000 1.005 163 S CB -0.565 62.517 63.200 -0.195 0.000 0.867 163 S HN 0.610 nan 8.310 nan 0.000 0.449 164 M N 2.276 121.577 119.600 -0.498 0.000 2.080 164 M HA -0.120 4.377 4.480 0.027 0.000 0.260 164 M C 1.961 178.058 176.300 -0.339 0.000 1.068 164 M CA 1.758 56.756 55.300 -0.503 0.000 1.109 164 M CB -1.526 30.649 32.600 -0.708 0.000 1.342 164 M HN 0.203 nan 8.290 nan 0.000 0.405 165 T N 0.648 115.036 114.554 -0.278 0.000 2.720 165 T HA -0.158 4.208 4.350 0.027 0.000 0.268 165 T C 1.764 176.374 174.700 -0.151 0.000 1.037 165 T CA 1.795 63.789 62.100 -0.176 0.000 1.144 165 T CB -0.213 68.577 68.868 -0.131 0.000 0.864 165 T HN 0.483 nan 8.240 nan 0.000 0.444 166 K N 0.416 120.706 120.400 -0.184 0.000 2.217 166 K HA 0.135 4.471 4.320 0.027 0.000 0.202 166 K C 2.100 178.568 176.600 -0.220 0.000 1.051 166 K CA 0.813 57.002 56.287 -0.162 0.000 0.952 166 K CB -0.152 32.251 32.500 -0.160 0.000 0.736 166 K HN 0.356 nan 8.250 nan 0.000 0.453 167 I N 0.915 121.264 120.570 -0.368 0.000 2.617 167 I HA -0.192 3.994 4.170 0.027 0.000 0.256 167 I C 1.815 177.870 176.117 -0.103 0.000 1.167 167 I CA 0.943 61.925 61.300 -0.531 0.000 1.469 167 I CB 0.018 37.516 38.000 -0.837 0.000 1.098 167 I HN 0.109 nan 8.210 nan 0.000 0.436 168 L N -0.400 120.780 121.223 -0.071 0.000 2.375 168 L HA -0.018 4.338 4.340 0.027 0.000 0.215 168 L C 2.386 179.315 176.870 0.098 0.000 1.108 168 L CA 0.213 55.082 54.840 0.048 0.000 0.830 168 L CB -0.458 41.584 42.059 -0.029 0.000 0.959 168 L HN 0.148 nan 8.230 nan 0.000 0.457 169 E N 1.116 121.343 120.200 0.045 0.000 2.072 169 E HA -0.244 4.122 4.350 0.027 0.000 0.218 169 E C -0.439 176.208 176.600 0.079 0.000 1.051 169 E CA 2.381 58.811 56.400 0.049 0.000 0.880 169 E CB -1.443 28.273 29.700 0.026 0.000 0.783 169 E HN 0.333 nan 8.360 nan 0.000 0.473 170 P HA -0.205 nan 4.420 nan 0.000 0.213 170 P C 1.788 179.103 177.300 0.025 0.000 1.170 170 P CA 1.443 64.590 63.100 0.078 0.000 0.902 170 P CB -0.518 31.269 31.700 0.145 0.000 0.789 171 F N 0.907 120.756 119.950 -0.168 0.000 2.192 171 F HA -0.174 4.369 4.527 0.027 0.000 0.301 171 F C 2.520 178.267 175.800 -0.088 0.000 1.079 171 F CA 1.481 59.358 58.000 -0.206 0.000 1.303 171 F CB -0.246 38.593 39.000 -0.269 0.000 1.024 171 F HN -0.239 nan 8.300 nan 0.000 0.494 172 R N 0.010 120.611 120.500 0.169 0.000 2.119 172 R HA -0.076 4.280 4.340 0.027 0.000 0.222 172 R C 2.124 178.427 176.300 0.005 0.000 1.088 172 R CA 1.201 57.365 56.100 0.107 0.000 0.984 172 R CB -0.205 30.155 30.300 0.100 0.000 0.884 172 R HN 0.301 nan 8.270 nan 0.000 0.447 173 K N 0.637 121.029 120.400 -0.013 0.000 2.103 173 K HA -0.119 4.217 4.320 0.027 0.000 0.204 173 K C 2.012 178.568 176.600 -0.074 0.000 1.052 173 K CA 1.122 57.391 56.287 -0.030 0.000 0.945 173 K CB 0.063 32.555 32.500 -0.014 0.000 0.722 173 K HN 0.241 nan 8.250 nan 0.000 0.443 174 Q N 0.323 120.043 119.800 -0.134 0.000 2.378 174 Q HA 0.013 4.370 4.340 0.027 0.000 0.205 174 Q C 0.111 175.974 176.000 -0.228 0.000 0.954 174 Q CA 0.585 56.278 55.803 -0.183 0.000 0.901 174 Q CB 0.232 28.823 28.738 -0.245 0.000 0.981 174 Q HN 0.225 nan 8.270 nan 0.000 0.483 175 N N 0.853 119.404 118.700 -0.249 0.000 2.765 175 N HA 0.121 4.877 4.740 0.027 0.000 0.277 175 N C -2.260 173.205 175.510 -0.075 0.000 1.750 175 N CA -0.859 52.065 53.050 -0.210 0.000 0.827 175 N CB 1.216 39.474 38.487 -0.381 0.000 1.200 175 N HN 0.090 nan 8.380 nan 0.000 0.494 176 P HA -0.139 nan 4.420 nan 0.000 0.221 176 P C 0.493 177.797 177.300 0.007 0.000 1.145 176 P CA 1.272 64.365 63.100 -0.011 0.000 0.795 176 P CB 0.324 32.014 31.700 -0.016 0.000 0.775 177 D N -0.573 119.829 120.400 0.003 0.000 2.323 177 D HA -0.015 4.641 4.640 0.027 0.000 0.209 177 D C 0.994 177.324 176.300 0.050 0.000 0.973 177 D CA 0.171 54.183 54.000 0.021 0.000 0.874 177 D CB -0.731 40.078 40.800 0.014 0.000 0.930 177 D HN 0.248 nan 8.370 nan 0.000 0.521 178 I N 1.050 121.660 120.570 0.066 0.000 2.385 178 I HA 0.201 4.387 4.170 0.027 0.000 0.294 178 I C -0.378 175.807 176.117 0.113 0.000 0.988 178 I CA -1.001 60.369 61.300 0.116 0.000 1.265 178 I CB 2.204 40.310 38.000 0.176 0.000 1.388 178 I HN -0.270 nan 8.210 nan 0.000 0.480 179 V N 7.599 127.578 119.914 0.109 0.000 2.435 179 V HA 0.459 4.595 4.120 0.027 0.000 0.290 179 V C 0.013 176.173 176.094 0.109 0.000 1.030 179 V CA -0.429 61.925 62.300 0.090 0.000 0.881 179 V CB 1.750 33.607 31.823 0.056 0.000 0.983 179 V HN 0.456 nan 8.190 nan 0.000 0.445 180 I N 4.943 125.576 120.570 0.105 0.000 2.466 180 I HA 0.413 4.599 4.170 0.027 0.000 0.289 180 I C -1.336 174.859 176.117 0.131 0.000 1.026 180 I CA -0.701 60.663 61.300 0.106 0.000 1.078 180 I CB 1.908 39.946 38.000 0.063 0.000 1.249 180 I HN 0.641 nan 8.210 nan 0.000 0.429 181 Y N 6.159 126.474 120.300 0.025 0.000 2.328 181 Y HA 0.426 4.992 4.550 0.027 0.000 0.336 181 Y C -0.655 175.294 175.900 0.083 0.000 0.960 181 Y CA -0.565 57.539 58.100 0.005 0.000 1.134 181 Y CB 1.253 39.645 38.460 -0.114 0.000 1.166 181 Y HN 0.498 nan 8.280 nan 0.000 0.464 182 Q N 5.998 125.450 119.800 -0.579 0.000 2.278 182 Q HA 0.261 4.618 4.340 0.027 0.000 0.257 182 Q C -1.845 173.811 176.000 -0.574 0.000 0.928 182 Q CA -0.784 54.774 55.803 -0.407 0.000 0.932 182 Q CB 2.097 30.673 28.738 -0.270 0.000 1.221 182 Q HN 0.710 nan 8.270 nan 0.000 0.434 183 Y N 4.588 124.711 120.300 -0.295 0.000 2.373 183 Y HA 0.262 4.829 4.550 0.027 0.000 0.327 183 Y C 0.082 176.047 175.900 0.107 0.000 1.036 183 Y CA -0.492 57.578 58.100 -0.050 0.000 1.265 183 Y CB 0.334 38.975 38.460 0.301 0.000 1.108 183 Y HN 0.911 nan 8.280 nan 0.000 0.471 184 M N 1.256 120.657 119.600 -0.332 0.000 7.319 184 M HA -0.413 4.083 4.480 0.027 0.000 0.304 184 M C -0.036 176.292 176.300 0.047 0.000 0.480 184 M CA 2.333 57.510 55.300 -0.206 0.000 1.311 184 M CB -0.955 31.390 32.600 -0.426 0.000 0.421 184 M HN 0.556 nan 8.290 nan 0.000 0.665 185 D N 0.995 121.399 120.400 0.008 0.000 2.342 185 D HA 0.219 4.875 4.640 0.027 0.000 0.221 185 D C -0.582 175.752 176.300 0.056 0.000 1.101 185 D CA 0.395 54.425 54.000 0.050 0.000 0.837 185 D CB 0.074 40.833 40.800 -0.069 0.000 0.938 185 D HN 0.265 nan 8.370 nan 0.000 0.508 186 D N 0.080 120.532 120.400 0.086 0.000 2.299 186 D HA 0.428 5.084 4.640 0.027 0.000 0.243 186 D C -0.508 175.801 176.300 0.014 0.000 0.982 186 D CA -0.530 53.485 54.000 0.024 0.000 0.924 186 D CB 2.302 43.144 40.800 0.070 0.000 1.238 186 D HN -0.166 nan 8.370 nan 0.000 0.484 187 L N 1.658 122.802 121.223 -0.131 0.000 2.439 187 L HA 0.293 4.649 4.340 0.027 0.000 0.270 187 L C -1.438 175.324 176.870 -0.179 0.000 0.972 187 L CA -0.581 54.218 54.840 -0.069 0.000 0.836 187 L CB 1.272 43.283 42.059 -0.079 0.000 1.255 187 L HN 0.249 nan 8.230 nan 0.000 0.404 188 Y N 3.227 123.507 120.300 -0.033 0.000 2.328 188 Y HA 0.663 5.230 4.550 0.027 0.000 0.337 188 Y C -0.053 175.851 175.900 0.008 0.000 1.008 188 Y CA -0.861 57.206 58.100 -0.055 0.000 1.129 188 Y CB 1.707 40.116 38.460 -0.086 0.000 1.185 188 Y HN 0.202 nan 8.280 nan 0.000 0.476 189 V N 2.908 122.907 119.914 0.142 0.000 2.443 189 V HA 0.828 4.964 4.120 0.027 0.000 0.293 189 V C 0.124 176.368 176.094 0.249 0.000 1.021 189 V CA -0.809 61.583 62.300 0.153 0.000 0.848 189 V CB 1.375 33.245 31.823 0.078 0.000 0.998 189 V HN 0.919 nan 8.190 nan 0.000 0.424 190 G N 2.535 111.465 108.800 0.217 0.000 2.519 190 G HA2 0.856 4.832 3.960 0.027 0.000 0.307 190 G HA3 0.856 4.832 3.960 0.027 0.000 0.307 190 G C -0.663 174.359 174.900 0.203 0.000 1.266 190 G CA -0.143 45.086 45.100 0.216 0.000 0.970 190 G HN 1.090 nan 8.290 nan 0.000 0.481 191 S N -0.817 114.992 115.700 0.181 0.000 2.643 191 S HA 0.503 4.989 4.470 0.027 0.000 0.270 191 S C -1.159 173.487 174.600 0.077 0.000 1.166 191 S CA -0.725 57.570 58.200 0.159 0.000 0.815 191 S CB 2.150 65.512 63.200 0.269 0.000 1.139 191 S HN 0.301 nan 8.310 nan 0.000 0.472 192 D N 0.739 121.180 120.400 0.069 0.000 2.424 192 D HA 0.342 4.998 4.640 0.027 0.000 0.220 192 D C 0.140 176.470 176.300 0.049 0.000 1.150 192 D CA -0.021 54.001 54.000 0.038 0.000 0.831 192 D CB 0.098 40.914 40.800 0.027 0.000 0.981 192 D HN 0.430 nan 8.370 nan 0.000 0.500 193 L N 1.135 122.412 121.223 0.090 0.000 2.452 193 L HA 0.077 4.433 4.340 0.027 0.000 0.267 193 L C 1.066 177.986 176.870 0.084 0.000 1.188 193 L CA -0.401 54.497 54.840 0.096 0.000 0.821 193 L CB 0.572 42.717 42.059 0.144 0.000 1.102 193 L HN -0.212 nan 8.230 nan 0.000 0.470 194 E N 1.522 121.763 120.200 0.068 0.000 2.415 194 E HA 0.022 4.388 4.350 0.027 0.000 0.262 194 E C 1.288 177.938 176.600 0.083 0.000 1.038 194 E CA 0.062 56.496 56.400 0.055 0.000 0.921 194 E CB 0.663 30.388 29.700 0.042 0.000 0.950 194 E HN 0.417 nan 8.360 nan 0.000 0.438 195 I N 1.418 122.026 120.570 0.063 0.000 2.130 195 I HA -0.401 3.785 4.170 0.027 0.000 0.241 195 I C 2.082 178.267 176.117 0.113 0.000 1.023 195 I CA 2.132 63.479 61.300 0.079 0.000 1.293 195 I CB -0.730 37.298 38.000 0.048 0.000 1.001 195 I HN 0.645 nan 8.210 nan 0.000 0.407 196 G N -0.362 108.486 108.800 0.080 0.000 2.421 196 G HA2 -0.247 3.729 3.960 0.027 0.000 0.216 196 G HA3 -0.247 3.729 3.960 0.027 0.000 0.216 196 G C 1.538 176.486 174.900 0.080 0.000 1.171 196 G CA 0.634 45.777 45.100 0.071 0.000 0.775 196 G HN 0.466 nan 8.290 nan 0.000 0.543 197 Q N -0.697 119.152 119.800 0.081 0.000 2.061 197 Q HA -0.165 4.191 4.340 0.027 0.000 0.204 197 Q C 2.239 178.294 176.000 0.093 0.000 0.984 197 Q CA 1.581 57.428 55.803 0.073 0.000 0.846 197 Q CB -0.297 28.481 28.738 0.067 0.000 0.902 197 Q HN 0.733 nan 8.270 nan 0.000 0.421 198 H N 0.926 120.026 119.070 0.049 0.000 2.252 198 H HA -0.160 4.412 4.556 0.027 0.000 0.292 198 H C 2.095 177.465 175.328 0.070 0.000 1.082 198 H CA 2.232 58.318 56.048 0.064 0.000 1.229 198 H CB -0.042 29.757 29.762 0.062 0.000 1.353 198 H HN 0.013 nan 8.280 nan 0.000 0.488 199 R N -0.428 120.120 120.500 0.080 0.000 2.139 199 R HA -0.158 4.198 4.340 0.027 0.000 0.243 199 R C 1.904 178.197 176.300 -0.011 0.000 1.145 199 R CA 1.942 58.058 56.100 0.027 0.000 0.976 199 R CB -0.458 29.893 30.300 0.086 0.000 0.866 199 R HN 0.459 nan 8.270 nan 0.000 0.449 200 T N 1.016 115.575 114.554 0.009 0.000 2.701 200 T HA -0.060 4.306 4.350 0.027 0.000 0.263 200 T C 1.711 176.423 174.700 0.020 0.000 1.040 200 T CA 0.970 63.082 62.100 0.019 0.000 1.147 200 T CB -0.018 68.867 68.868 0.028 0.000 0.865 200 T HN 0.161 nan 8.240 nan 0.000 0.426 201 K N 1.111 121.515 120.400 0.006 0.000 2.063 201 K HA -0.006 4.330 4.320 0.027 0.000 0.208 201 K C 2.209 178.860 176.600 0.085 0.000 1.048 201 K CA 0.850 57.177 56.287 0.067 0.000 0.928 201 K CB -0.717 31.813 32.500 0.050 0.000 0.713 201 K HN 0.292 nan 8.250 nan 0.000 0.442 202 I N 1.752 122.278 120.570 -0.073 0.000 2.194 202 I HA -0.246 3.940 4.170 0.027 0.000 0.246 202 I C 2.079 178.187 176.117 -0.014 0.000 1.093 202 I CA 1.399 62.647 61.300 -0.086 0.000 1.355 202 I CB -0.825 37.092 38.000 -0.138 0.000 1.046 202 I HN 0.205 nan 8.210 nan 0.000 0.413 203 E N 0.643 120.851 120.200 0.015 0.000 2.150 203 E HA -0.179 4.187 4.350 0.027 0.000 0.193 203 E C 2.076 178.723 176.600 0.078 0.000 0.985 203 E CA 0.784 57.208 56.400 0.039 0.000 0.814 203 E CB -0.027 29.696 29.700 0.038 0.000 0.752 203 E HN 0.580 nan 8.360 nan 0.000 0.466 204 E N 0.366 120.644 120.200 0.131 0.000 2.047 204 E HA -0.164 4.202 4.350 0.027 0.000 0.191 204 E C 2.169 178.927 176.600 0.263 0.000 0.987 204 E CA 0.508 57.045 56.400 0.228 0.000 0.799 204 E CB -0.156 29.727 29.700 0.305 0.000 0.752 204 E HN 0.063 nan 8.360 nan 0.000 0.449 205 L N 1.809 123.093 121.223 0.102 0.000 1.970 205 L HA -0.206 4.150 4.340 0.027 0.000 0.212 205 L C 2.238 179.059 176.870 -0.081 0.000 1.071 205 L CA 1.796 56.413 54.840 -0.372 0.000 0.751 205 L CB -0.356 41.333 42.059 -0.617 0.000 0.889 205 L HN -0.060 nan 8.230 nan 0.000 0.432 206 R N -1.026 119.456 120.500 -0.031 0.000 2.119 206 R HA -0.266 4.090 4.340 0.027 0.000 0.246 206 R C 2.331 178.669 176.300 0.065 0.000 1.146 206 R CA 1.868 57.977 56.100 0.014 0.000 0.962 206 R CB -0.479 29.834 30.300 0.021 0.000 0.863 206 R HN 0.443 nan 8.270 nan 0.000 0.442 207 Q N -0.451 119.408 119.800 0.098 0.000 2.079 207 Q HA -0.165 4.191 4.340 0.027 0.000 0.200 207 Q C 1.858 177.960 176.000 0.170 0.000 0.974 207 Q CA 1.732 57.605 55.803 0.117 0.000 0.840 207 Q CB -0.281 28.530 28.738 0.120 0.000 0.898 207 Q HN 0.423 nan 8.270 nan 0.000 0.430 208 H N -0.475 118.668 119.070 0.122 0.000 2.352 208 H HA -0.069 4.503 4.556 0.027 0.000 0.299 208 H C 1.583 177.096 175.328 0.307 0.000 1.097 208 H CA 1.933 58.106 56.048 0.208 0.000 1.311 208 H CB -0.147 29.744 29.762 0.215 0.000 1.377 208 H HN 0.246 nan 8.280 nan 0.000 0.504 209 L N -0.767 120.545 121.223 0.148 0.000 2.056 209 L HA -0.120 4.236 4.340 0.027 0.000 0.207 209 L C 2.376 179.354 176.870 0.180 0.000 1.078 209 L CA 0.710 55.620 54.840 0.117 0.000 0.749 209 L CB -0.460 41.624 42.059 0.043 0.000 0.901 209 L HN 0.261 nan 8.230 nan 0.000 0.433 210 L N 0.131 121.425 121.223 0.119 0.000 2.191 210 L HA -0.151 4.205 4.340 0.027 0.000 0.212 210 L C 2.670 179.574 176.870 0.058 0.000 1.103 210 L CA 1.565 56.457 54.840 0.087 0.000 0.769 210 L CB -0.563 41.532 42.059 0.059 0.000 0.908 210 L HN 0.096 nan 8.230 nan 0.000 0.438 211 R N -1.887 118.624 120.500 0.018 0.000 2.159 211 R HA -0.188 4.168 4.340 0.027 0.000 0.237 211 R C 0.704 176.835 176.300 -0.282 0.000 1.131 211 R CA 1.673 57.666 56.100 -0.178 0.000 0.982 211 R CB -0.318 29.794 30.300 -0.313 0.000 0.868 211 R HN 0.413 nan 8.270 nan 0.000 0.453 212 W N -0.052 121.208 121.300 -0.066 0.000 3.151 212 W HA 0.350 5.026 4.660 0.027 0.000 0.424 212 W C 0.885 177.406 176.519 0.004 0.000 1.012 212 W CA 0.077 57.400 57.345 -0.037 0.000 2.018 212 W CB 0.020 29.441 29.460 -0.064 0.000 1.087 212 W HN 0.127 nan 8.180 nan 0.000 0.740 213 G N 0.908 109.797 108.800 0.149 0.000 2.203 213 G HA2 -0.329 3.647 3.960 0.027 0.000 0.263 213 G HA3 -0.329 3.647 3.960 0.027 0.000 0.263 213 G C -0.078 174.902 174.900 0.132 0.000 1.012 213 G CA -0.141 45.029 45.100 0.117 0.000 0.749 213 G HN 0.296 nan 8.290 nan 0.000 0.512 214 L N 1.801 123.116 121.223 0.152 0.000 2.257 214 L HA 0.500 4.856 4.340 0.027 0.000 0.290 214 L C 1.020 177.943 176.870 0.088 0.000 1.044 214 L CA -0.174 54.745 54.840 0.131 0.000 0.810 214 L CB 1.364 43.508 42.059 0.141 0.000 1.193 214 L HN 0.336 nan 8.230 nan 0.000 0.425 215 T N -0.505 114.089 114.554 0.067 0.000 2.875 215 T HA 0.699 5.065 4.350 0.027 0.000 0.284 215 T C 0.055 174.776 174.700 0.034 0.000 0.995 215 T CA -0.626 61.500 62.100 0.044 0.000 1.060 215 T CB 1.718 70.603 68.868 0.028 0.000 0.967 215 T HN 0.607 nan 8.240 nan 0.000 0.476 216 T N -0.121 114.450 114.554 0.029 0.000 2.887 216 T HA 0.753 5.119 4.350 0.027 0.000 0.292 216 T C -3.065 171.655 174.700 0.033 0.000 1.087 216 T CA -1.782 60.331 62.100 0.021 0.000 1.009 216 T CB 1.430 70.304 68.868 0.010 0.000 1.203 216 T HN 0.603 nan 8.240 nan 0.000 0.518 217 P HA 0.355 nan 4.420 nan 0.000 0.285 217 P C -1.005 176.352 177.300 0.095 0.000 1.259 217 P CA -0.326 62.824 63.100 0.084 0.000 0.794 217 P CB 0.674 32.428 31.700 0.089 0.000 0.940 218 D N 1.607 122.087 120.400 0.134 0.000 2.377 218 D HA 0.055 4.711 4.640 0.027 0.000 0.245 218 D C 1.321 177.641 176.300 0.034 0.000 1.196 218 D CA -0.557 53.489 54.000 0.076 0.000 0.962 218 D CB 0.670 41.509 40.800 0.066 0.000 1.127 218 D HN 0.015 nan 8.370 nan 0.000 0.471 219 K N 0.385 120.791 120.400 0.010 0.000 2.127 219 K HA -0.295 4.041 4.320 0.027 0.000 0.212 219 K C 1.699 178.271 176.600 -0.047 0.000 1.050 219 K CA 1.818 58.107 56.287 0.002 0.000 0.929 219 K CB -0.368 32.136 32.500 0.006 0.000 0.715 219 K HN 0.660 nan 8.250 nan 0.000 0.457 220 K N -0.451 119.851 120.400 -0.163 0.000 2.148 220 K HA -0.138 4.198 4.320 0.027 0.000 0.204 220 K C 1.194 177.611 176.600 -0.305 0.000 1.050 220 K CA 1.508 57.622 56.287 -0.289 0.000 0.942 220 K CB -0.028 32.191 32.500 -0.469 0.000 0.724 220 K HN 0.384 nan 8.250 nan 0.000 0.446 221 H N -0.673 118.420 119.070 0.038 0.000 2.549 221 H HA 0.185 4.757 4.556 0.027 0.000 0.279 221 H C -0.263 175.093 175.328 0.047 0.000 1.018 221 H CA -0.494 55.576 56.048 0.038 0.000 1.175 221 H CB 0.557 30.336 29.762 0.028 0.000 1.485 221 H HN 0.141 nan 8.280 nan 0.000 0.543 222 Q N 1.302 121.177 119.800 0.125 0.000 2.299 222 Q HA 0.211 4.567 4.340 0.027 0.000 0.246 222 Q C -0.267 175.821 176.000 0.147 0.000 0.935 222 Q CA -0.359 55.517 55.803 0.122 0.000 0.887 222 Q CB 1.434 30.237 28.738 0.108 0.000 1.223 222 Q HN 0.241 nan 8.270 nan 0.000 0.439 223 K N 1.719 122.232 120.400 0.188 0.000 2.270 223 K HA 0.132 4.468 4.320 0.027 0.000 0.276 223 K C -0.367 176.441 176.600 0.347 0.000 1.023 223 K CA -0.125 56.318 56.287 0.259 0.000 0.955 223 K CB 0.664 33.352 32.500 0.313 0.000 0.975 223 K HN 0.356 nan 8.250 nan 0.000 0.471 224 E N 2.575 122.867 120.200 0.154 0.000 2.207 224 E HA 0.310 4.676 4.350 0.027 0.000 0.270 224 E C -2.375 174.006 176.600 -0.364 0.000 0.927 224 E CA -2.357 54.020 56.400 -0.039 0.000 0.799 224 E CB 1.304 30.997 29.700 -0.012 0.000 1.172 224 E HN 0.341 nan 8.360 nan 0.000 0.404 225 P HA 0.026 nan 4.420 nan 0.000 0.269 225 P C -2.258 174.794 177.300 -0.413 0.000 1.211 225 P CA -0.521 62.075 63.100 -0.840 0.000 0.781 225 P CB -0.182 31.167 31.700 -0.586 0.000 0.877 226 P HA 0.197 nan 4.420 nan 0.000 0.274 226 P C -1.035 176.068 177.300 -0.329 0.000 1.231 226 P CA 0.019 62.714 63.100 -0.675 0.000 0.790 226 P CB 0.472 31.656 31.700 -0.860 0.000 0.951 227 F N 0.534 120.511 119.950 0.045 0.000 2.399 227 F HA 0.347 4.890 4.527 0.027 0.000 0.334 227 F C 0.766 176.702 175.800 0.228 0.000 1.097 227 F CA -0.700 57.404 58.000 0.173 0.000 1.076 227 F CB 0.718 39.893 39.000 0.293 0.000 1.162 227 F HN 0.014 nan 8.300 nan 0.000 0.495 228 L N 2.944 124.436 121.223 0.447 0.000 2.255 228 L HA 0.288 4.644 4.340 0.027 0.000 0.289 228 L C -1.207 175.924 176.870 0.435 0.000 1.046 228 L CA -0.365 54.694 54.840 0.365 0.000 0.816 228 L CB 0.713 42.918 42.059 0.244 0.000 1.197 228 L HN 0.687 nan 8.230 nan 0.000 0.427 229 W N 6.311 127.740 121.300 0.214 0.000 2.957 229 W HA 0.411 5.087 4.660 0.026 0.000 0.336 229 W C -0.050 176.552 176.519 0.138 0.000 1.087 229 W CA -0.840 56.584 57.345 0.132 0.000 1.235 229 W CB 1.312 30.792 29.460 0.032 0.000 1.399 229 W HN 0.342 nan 8.180 nan 0.000 0.480 230 M N 5.679 124.888 119.600 -0.651 0.000 2.210 230 M HA -0.229 4.267 4.480 0.027 0.000 0.198 230 M C 1.138 177.161 176.300 -0.462 0.000 0.319 230 M CA 1.973 56.843 55.300 -0.717 0.000 0.399 230 M CB -2.252 29.582 32.600 -1.277 0.000 1.227 230 M HN 1.450 nan 8.290 nan 0.000 0.931 231 G N -1.681 106.939 108.800 -0.301 0.000 2.176 231 G HA2 -0.301 3.675 3.960 0.027 0.000 0.253 231 G HA3 -0.301 3.675 3.960 0.027 0.000 0.253 231 G C -0.223 174.681 174.900 0.006 0.000 0.979 231 G CA 0.495 45.407 45.100 -0.312 0.000 0.641 231 G HN 0.603 nan 8.290 nan 0.000 0.530 232 Y N -0.253 120.244 120.300 0.329 0.000 2.602 232 Y HA 0.687 5.252 4.550 0.026 0.000 0.330 232 Y C 0.557 176.674 175.900 0.360 0.000 1.114 232 Y CA -0.863 57.491 58.100 0.424 0.000 1.182 232 Y CB 1.445 40.164 38.460 0.431 0.000 1.305 232 Y HN 0.092 nan 8.280 nan 0.000 0.502 233 E N 2.071 122.601 120.200 0.549 0.000 2.186 233 E HA 0.429 4.795 4.350 0.027 0.000 0.255 233 E C -1.970 174.848 176.600 0.364 0.000 0.881 233 E CA -0.333 56.287 56.400 0.367 0.000 0.752 233 E CB 0.552 30.427 29.700 0.292 0.000 1.176 233 E HN 0.560 nan 8.360 nan 0.000 0.421 234 L N 4.817 126.230 121.223 0.316 0.000 2.282 234 L HA 0.475 4.831 4.340 0.027 0.000 0.288 234 L C 0.285 177.225 176.870 0.116 0.000 1.033 234 L CA -0.787 54.243 54.840 0.317 0.000 0.807 234 L CB 1.126 43.399 42.059 0.357 0.000 1.209 234 L HN 0.521 nan 8.230 nan 0.000 0.423 235 H N 2.643 121.869 119.070 0.261 0.000 2.693 235 H HA 0.325 4.897 4.556 0.027 0.000 0.348 235 H C -1.775 173.708 175.328 0.258 0.000 1.222 235 H CA -1.774 54.364 56.048 0.149 0.000 1.270 235 H CB 1.996 31.802 29.762 0.073 0.000 1.798 235 H HN 0.293 nan 8.280 nan 0.000 0.592 236 P HA -0.052 nan 4.420 nan 0.000 0.227 236 P C 0.732 178.235 177.300 0.337 0.000 1.161 236 P CA 1.033 64.270 63.100 0.229 0.000 0.788 236 P CB 0.439 32.207 31.700 0.113 0.000 0.822 237 D N -1.202 119.423 120.400 0.375 0.000 2.479 237 D HA 0.035 4.691 4.640 0.027 0.000 0.221 237 D C 0.473 176.897 176.300 0.207 0.000 1.104 237 D CA 0.308 54.511 54.000 0.338 0.000 0.849 237 D CB 0.450 41.316 40.800 0.110 0.000 1.072 237 D HN 0.226 nan 8.370 nan 0.000 0.502 238 K N -0.636 119.829 120.400 0.109 0.000 2.556 238 K HA 0.458 4.794 4.320 0.027 0.000 0.274 238 K C -1.339 175.256 176.600 -0.009 0.000 0.966 238 K CA -1.048 55.091 56.287 -0.247 0.000 0.865 238 K CB 1.913 34.261 32.500 -0.252 0.000 1.444 238 K HN 0.113 nan 8.250 nan 0.000 0.433 239 W N 0.640 121.793 121.300 -0.245 0.000 3.031 239 W HA 0.739 5.415 4.660 0.026 0.000 0.337 239 W C -1.599 174.990 176.519 0.118 0.000 1.187 239 W CA -0.905 56.451 57.345 0.017 0.000 1.166 239 W CB 1.426 30.872 29.460 -0.023 0.000 1.437 239 W HN 0.834 nan 8.180 nan 0.000 0.551 240 T N 0.031 114.738 114.554 0.255 0.000 2.648 240 T HA 0.530 4.896 4.350 0.027 0.000 0.304 240 T C -1.184 173.804 174.700 0.479 0.000 1.312 240 T CA -0.140 61.969 62.100 0.016 0.000 1.023 240 T CB 0.946 69.855 68.868 0.069 0.000 1.612 240 T HN 0.905 nan 8.240 nan 0.000 0.487 241 V N 1.402 121.541 119.914 0.376 0.000 2.713 241 V HA 0.684 4.820 4.120 0.027 0.000 0.307 241 V C 0.303 176.628 176.094 0.385 0.000 1.052 241 V CA -0.932 61.663 62.300 0.493 0.000 0.967 241 V CB 1.104 33.184 31.823 0.428 0.000 1.019 241 V HN 1.038 nan 8.190 nan 0.000 0.459 242 Q N 3.189 123.195 119.800 0.344 0.000 2.428 242 Q HA 0.282 4.638 4.340 0.027 0.000 0.276 242 Q C -2.147 173.972 176.000 0.200 0.000 1.059 242 Q CA -1.318 54.628 55.803 0.238 0.000 0.923 242 Q CB -0.562 28.277 28.738 0.170 0.000 1.283 242 Q HN 0.684 nan 8.270 nan 0.000 0.447 243 P HA -0.116 nan 4.420 nan 0.000 0.257 243 P C -0.760 176.588 177.300 0.079 0.000 1.162 243 P CA 0.831 64.000 63.100 0.116 0.000 0.762 243 P CB 0.240 31.997 31.700 0.095 0.000 0.753 244 I N 4.077 124.678 120.570 0.051 0.000 2.354 244 I HA 0.263 4.449 4.170 0.027 0.000 0.292 244 I C -0.877 175.237 176.117 -0.005 0.000 0.989 244 I CA -1.068 60.245 61.300 0.021 0.000 1.188 244 I CB 1.514 39.515 38.000 0.000 0.000 1.342 244 I HN -0.030 nan 8.210 nan 0.000 0.457 245 V N 8.193 128.112 119.914 0.008 0.000 2.357 245 V HA 0.330 4.466 4.120 0.027 0.000 0.284 245 V C 0.211 176.320 176.094 0.025 0.000 1.018 245 V CA -0.696 61.610 62.300 0.009 0.000 0.841 245 V CB 1.358 33.189 31.823 0.012 0.000 0.991 245 V HN 0.587 nan 8.190 nan 0.000 0.437 246 L N 6.880 128.122 121.223 0.031 0.000 2.315 246 L HA 0.342 4.698 4.340 0.027 0.000 0.283 246 L C -1.990 174.943 176.870 0.104 0.000 1.089 246 L CA -1.426 53.462 54.840 0.080 0.000 0.833 246 L CB 0.956 43.054 42.059 0.064 0.000 1.170 246 L HN 0.422 nan 8.230 nan 0.000 0.442 247 P HA 0.010 nan 4.420 nan 0.000 0.267 247 P C -0.634 176.737 177.300 0.118 0.000 1.200 247 P CA -0.045 63.084 63.100 0.049 0.000 0.772 247 P CB 0.570 32.209 31.700 -0.101 0.000 0.855 248 E N 2.701 122.922 120.200 0.034 0.000 2.145 248 E HA 0.385 4.751 4.350 0.027 0.000 0.262 248 E C -0.734 175.869 176.600 0.006 0.000 0.883 248 E CA -0.544 55.900 56.400 0.072 0.000 0.748 248 E CB 0.288 30.013 29.700 0.042 0.000 1.140 248 E HN 0.397 nan 8.360 nan 0.000 0.417 249 K N 2.172 122.606 120.400 0.057 0.000 2.680 249 K HA 0.379 4.715 4.320 0.027 0.000 0.295 249 K C -1.001 175.676 176.600 0.128 0.000 1.052 249 K CA -0.664 55.599 56.287 -0.040 0.000 0.863 249 K CB 0.568 32.885 32.500 -0.305 0.000 1.549 249 K HN 0.204 nan 8.250 nan 0.000 0.391 250 D N -0.498 119.936 120.400 0.056 0.000 2.540 250 D HA 0.071 4.727 4.640 0.027 0.000 0.229 250 D C -0.556 175.839 176.300 0.158 0.000 1.250 250 D CA -0.219 53.884 54.000 0.171 0.000 0.817 250 D CB 1.003 41.865 40.800 0.103 0.000 1.060 250 D HN 0.261 nan 8.370 nan 0.000 0.508 251 S N 0.634 116.339 115.700 0.007 0.000 2.539 251 S HA 0.386 4.872 4.470 0.027 0.000 0.235 251 S C -1.626 172.910 174.600 -0.107 0.000 1.326 251 S CA -0.677 57.528 58.200 0.009 0.000 1.183 251 S CB -0.027 63.148 63.200 -0.042 0.000 1.073 251 S HN 0.120 nan 8.310 nan 0.000 0.480 252 W N 3.012 124.307 121.300 -0.009 0.000 2.390 252 W HA 0.492 5.170 4.660 0.029 0.000 0.312 252 W C 0.864 177.378 176.519 -0.009 0.000 1.123 252 W CA -0.530 56.809 57.345 -0.009 0.000 1.202 252 W CB 1.221 30.675 29.460 -0.010 0.000 1.251 252 W HN 0.531 nan 8.180 nan 0.000 0.511 253 T N -1.712 112.945 114.554 0.171 0.000 2.944 253 T HA 0.311 4.677 4.350 0.027 0.000 0.284 253 T C 0.812 175.589 174.700 0.129 0.000 1.010 253 T CA -0.838 61.326 62.100 0.107 0.000 1.025 253 T CB 1.365 70.257 68.868 0.040 0.000 1.079 253 T HN 0.204 nan 8.240 nan 0.000 0.516 254 V N 1.608 121.571 119.914 0.083 0.000 2.370 254 V HA -0.229 3.907 4.120 0.027 0.000 0.252 254 V C 2.851 178.987 176.094 0.070 0.000 1.068 254 V CA 2.027 64.369 62.300 0.069 0.000 1.061 254 V CB -1.046 30.802 31.823 0.041 0.000 0.656 254 V HN 0.872 nan 8.190 nan 0.000 0.455 255 N N 0.145 118.879 118.700 0.057 0.000 2.084 255 N HA -0.179 4.577 4.740 0.027 0.000 0.190 255 N C 1.619 177.172 175.510 0.072 0.000 1.030 255 N CA 1.823 54.900 53.050 0.045 0.000 0.849 255 N CB -0.286 38.213 38.487 0.020 0.000 1.012 255 N HN 0.520 nan 8.380 nan 0.000 0.423 256 D N 0.911 121.375 120.400 0.107 0.000 2.097 256 D HA -0.097 4.559 4.640 0.027 0.000 0.195 256 D C 2.137 178.625 176.300 0.314 0.000 0.989 256 D CA 0.675 54.784 54.000 0.180 0.000 0.827 256 D CB -0.201 40.697 40.800 0.164 0.000 0.966 256 D HN 0.352 nan 8.370 nan 0.000 0.456 257 I N 1.005 121.750 120.570 0.292 0.000 2.226 257 I HA -0.270 3.916 4.170 0.027 0.000 0.245 257 I C 2.501 178.672 176.117 0.091 0.000 1.100 257 I CA 1.069 62.468 61.300 0.165 0.000 1.374 257 I CB -0.292 37.758 38.000 0.082 0.000 1.057 257 I HN -0.021 nan 8.210 nan 0.000 0.413 258 Q N 0.812 120.659 119.800 0.078 0.000 2.119 258 Q HA -0.174 4.182 4.340 0.027 0.000 0.201 258 Q C 2.203 178.232 176.000 0.049 0.000 0.972 258 Q CA 1.187 57.019 55.803 0.048 0.000 0.847 258 Q CB -0.069 28.689 28.738 0.035 0.000 0.903 258 Q HN 0.502 nan 8.270 nan 0.000 0.433 259 K N 0.453 120.891 120.400 0.063 0.000 2.057 259 K HA -0.144 4.192 4.320 0.027 0.000 0.206 259 K C 2.086 178.726 176.600 0.066 0.000 1.050 259 K CA 0.851 57.167 56.287 0.050 0.000 0.935 259 K CB -0.166 32.360 32.500 0.044 0.000 0.715 259 K HN 0.067 nan 8.250 nan 0.000 0.439 260 L N 1.135 122.424 121.223 0.110 0.000 2.027 260 L HA -0.139 4.217 4.340 0.027 0.000 0.206 260 L C 2.033 178.935 176.870 0.054 0.000 1.074 260 L CA 1.460 56.364 54.840 0.107 0.000 0.745 260 L CB -0.326 41.831 42.059 0.163 0.000 0.898 260 L HN -0.117 nan 8.230 nan 0.000 0.433 261 V N 0.241 120.177 119.914 0.037 0.000 2.407 261 V HA -0.217 3.919 4.120 0.027 0.000 0.248 261 V C 2.605 178.724 176.094 0.043 0.000 1.055 261 V CA 1.735 64.048 62.300 0.023 0.000 1.049 261 V CB -1.614 30.215 31.823 0.011 0.000 0.662 261 V HN 0.650 nan 8.190 nan 0.000 0.455 262 G N -0.363 108.463 108.800 0.045 0.000 2.433 262 G HA2 -0.269 3.707 3.960 0.027 0.000 0.216 262 G HA3 -0.269 3.707 3.960 0.027 0.000 0.216 262 G C 1.630 176.578 174.900 0.080 0.000 1.186 262 G CA 0.986 46.117 45.100 0.051 0.000 0.779 262 G HN 0.390 nan 8.290 nan 0.000 0.543 263 K N 0.246 120.684 120.400 0.064 0.000 2.032 263 K HA 0.080 4.416 4.320 0.027 0.000 0.209 263 K C 2.502 179.177 176.600 0.125 0.000 1.048 263 K CA 0.715 57.053 56.287 0.085 0.000 0.927 263 K CB -0.729 31.803 32.500 0.054 0.000 0.712 263 K HN 0.319 nan 8.250 nan 0.000 0.441 264 L N 0.665 121.934 121.223 0.077 0.000 2.079 264 L HA -0.250 4.106 4.340 0.027 0.000 0.210 264 L C 1.871 178.794 176.870 0.089 0.000 1.081 264 L CA 1.416 56.290 54.840 0.056 0.000 0.752 264 L CB -0.461 41.609 42.059 0.018 0.000 0.896 264 L HN 0.373 nan 8.230 nan 0.000 0.433 265 N N -0.878 117.889 118.700 0.112 0.000 2.058 265 N HA -0.267 4.489 4.740 0.027 0.000 0.191 265 N C 1.778 177.404 175.510 0.193 0.000 1.037 265 N CA 1.316 54.443 53.050 0.129 0.000 0.848 265 N CB -0.260 38.304 38.487 0.129 0.000 1.021 265 N HN 0.452 nan 8.380 nan 0.000 0.422 266 W N 2.269 123.587 121.300 0.031 0.000 2.321 266 W HA -0.232 4.444 4.660 0.028 0.000 0.306 266 W C 2.141 178.720 176.519 0.099 0.000 1.217 266 W CA 1.627 58.997 57.345 0.041 0.000 1.257 266 W CB -0.139 29.316 29.460 -0.009 0.000 1.145 266 W HN 0.070 nan 8.180 nan 0.000 0.509 267 A N 0.658 123.589 122.820 0.185 0.000 1.969 267 A HA -0.226 4.110 4.320 0.027 0.000 0.218 267 A C 1.947 179.609 177.584 0.131 0.000 1.169 267 A CA 2.202 54.328 52.037 0.149 0.000 0.635 267 A CB -1.300 17.760 19.000 0.100 0.000 0.810 267 A HN 0.385 nan 8.150 nan 0.000 0.445 268 S N 0.559 116.303 115.700 0.073 0.000 2.537 268 S HA -0.225 4.261 4.470 0.027 0.000 0.240 268 S C 1.674 176.269 174.600 -0.008 0.000 0.981 268 S CA 1.125 59.350 58.200 0.042 0.000 0.948 268 S CB -0.657 62.558 63.200 0.026 0.000 0.759 268 S HN 0.860 nan 8.310 nan 0.000 0.531 269 Q N -0.408 119.383 119.800 -0.016 0.000 2.451 269 Q HA 0.232 4.588 4.340 0.027 0.000 0.206 269 Q C 1.482 177.529 176.000 0.079 0.000 0.947 269 Q CA 0.590 56.407 55.803 0.024 0.000 0.937 269 Q CB -0.154 28.614 28.738 0.050 0.000 1.025 269 Q HN 0.610 nan 8.270 nan 0.000 0.511 270 I N -1.580 118.980 120.570 -0.017 0.000 4.866 270 I HA 0.198 4.384 4.170 0.027 0.000 0.325 270 I C -0.793 175.143 176.117 -0.302 0.000 1.240 270 I CA -0.453 60.720 61.300 -0.213 0.000 1.355 270 I CB 0.985 38.703 38.000 -0.471 0.000 1.395 270 I HN -0.014 nan 8.210 nan 0.000 0.479 271 Y N 5.114 125.346 120.300 -0.113 0.000 2.477 271 Y HA 0.441 5.006 4.550 0.025 0.000 0.349 271 Y C -2.096 173.754 175.900 -0.083 0.000 0.977 271 Y CA -2.463 55.578 58.100 -0.098 0.000 1.214 271 Y CB 0.070 38.486 38.460 -0.073 0.000 1.124 271 Y HN 0.077 nan 8.280 nan 0.000 0.521 272 P HA 0.197 nan 4.420 nan 0.000 0.278 272 P C 0.684 177.998 177.300 0.023 0.000 1.238 272 P CA 0.345 63.440 63.100 -0.008 0.000 0.794 272 P CB 1.672 33.344 31.700 -0.046 0.000 0.955 273 G N 1.675 110.480 108.800 0.008 0.000 2.175 273 G HA2 -0.185 3.791 3.960 0.027 0.000 0.244 273 G HA3 -0.185 3.791 3.960 0.027 0.000 0.244 273 G C 0.232 175.136 174.900 0.006 0.000 0.982 273 G CA -0.440 44.664 45.100 0.008 0.000 0.641 273 G HN 0.471 nan 8.290 nan 0.000 0.527 274 I N 1.232 121.811 120.570 0.014 0.000 2.618 274 I HA 0.275 4.461 4.170 0.027 0.000 0.284 274 I C 0.648 176.762 176.117 -0.004 0.000 1.146 274 I CA 0.730 62.031 61.300 0.002 0.000 1.425 274 I CB 0.775 38.782 38.000 0.012 0.000 1.383 274 I HN 0.134 nan 8.210 nan 0.000 0.562 275 K N 4.936 125.325 120.400 -0.017 0.000 2.378 275 K HA 0.479 4.815 4.320 0.027 0.000 0.252 275 K C 0.189 176.771 176.600 -0.030 0.000 0.931 275 K CA -0.535 55.740 56.287 -0.020 0.000 0.794 275 K CB 2.849 35.333 32.500 -0.027 0.000 1.181 275 K HN 0.449 nan 8.250 nan 0.000 0.425 276 V N -0.560 119.339 119.914 -0.026 0.000 3.398 276 V HA 0.157 4.293 4.120 0.027 0.000 0.298 276 V C 1.702 177.773 176.094 -0.038 0.000 1.496 276 V CA -0.063 62.216 62.300 -0.034 0.000 1.044 276 V CB 0.149 31.961 31.823 -0.018 0.000 0.880 276 V HN 0.810 nan 8.190 nan 0.000 0.443 277 R N 0.832 121.311 120.500 -0.035 0.000 2.115 277 R HA -0.213 4.143 4.340 0.027 0.000 0.239 277 R C 2.299 178.572 176.300 -0.045 0.000 1.133 277 R CA 2.824 58.903 56.100 -0.035 0.000 0.935 277 R CB -0.259 30.019 30.300 -0.035 0.000 0.853 277 R HN 0.574 nan 8.270 nan 0.000 0.433 278 Q N 0.553 120.320 119.800 -0.055 0.000 2.084 278 Q HA -0.054 4.302 4.340 0.027 0.000 0.202 278 Q C 1.424 177.374 176.000 -0.083 0.000 0.978 278 Q CA 0.947 56.711 55.803 -0.066 0.000 0.844 278 Q CB -0.362 28.333 28.738 -0.072 0.000 0.898 278 Q HN 0.394 nan 8.270 nan 0.000 0.426 282 L N 1.919 123.117 121.223 -0.042 0.000 2.261 282 L HA -0.103 4.253 4.340 0.027 0.000 0.216 282 L C 1.950 178.812 176.870 -0.015 0.000 1.114 282 L CA 1.310 56.129 54.840 -0.035 0.000 0.777 282 L CB -0.526 41.500 42.059 -0.056 0.000 0.910 282 L HN 0.142 nan 8.230 nan 0.000 0.440 283 L N -0.775 120.441 121.223 -0.012 0.000 2.478 283 L HA -0.008 4.348 4.340 0.027 0.000 0.223 283 L C 1.027 177.896 176.870 -0.001 0.000 1.140 283 L CA -0.001 54.838 54.840 -0.001 0.000 0.842 283 L CB -0.444 41.615 42.059 -0.000 0.000 0.953 283 L HN 0.151 nan 8.230 nan 0.000 0.452 284 R N 0.967 121.463 120.500 -0.006 0.000 2.486 284 R HA 0.081 4.437 4.340 0.027 0.000 0.303 284 R C 1.310 177.609 176.300 -0.001 0.000 0.958 284 R CA 0.754 56.851 56.100 -0.005 0.000 1.077 284 R CB -0.081 30.214 30.300 -0.008 0.000 0.921 284 R HN 0.334 nan 8.270 nan 0.000 0.406 285 G N 2.256 111.056 108.800 0.000 0.000 2.196 285 G HA2 -0.371 3.605 3.960 0.027 0.000 0.268 285 G HA3 -0.371 3.605 3.960 0.027 0.000 0.268 285 G C 0.403 175.306 174.900 0.004 0.000 0.975 285 G CA 0.765 45.866 45.100 0.002 0.000 0.648 285 G HN 0.777 nan 8.290 nan 0.000 0.538 286 T N -1.137 113.420 114.554 0.006 0.000 2.946 286 T HA 0.366 4.732 4.350 0.027 0.000 0.312 286 T C 1.386 176.091 174.700 0.008 0.000 1.066 286 T CA 0.886 62.992 62.100 0.009 0.000 1.138 286 T CB 1.211 70.086 68.868 0.013 0.000 1.014 286 T HN 0.828 nan 8.240 nan 0.000 0.544 287 K N 0.912 121.318 120.400 0.009 0.000 2.354 287 K HA 0.564 4.900 4.320 0.027 0.000 0.194 287 K C 0.518 177.123 176.600 0.007 0.000 1.045 287 K CA -0.142 56.150 56.287 0.007 0.000 1.026 287 K CB 0.565 33.069 32.500 0.007 0.000 0.866 287 K HN 0.753 nan 8.250 nan 0.000 0.530 288 A N 0.739 123.565 122.820 0.010 0.000 2.612 288 A HA 0.399 4.735 4.320 0.027 0.000 0.293 288 A C 0.159 177.751 177.584 0.013 0.000 1.075 288 A CA -0.821 51.222 52.037 0.009 0.000 0.680 288 A CB 0.665 19.669 19.000 0.007 0.000 1.279 288 A HN 0.108 nan 8.150 nan 0.000 0.411 289 L N 0.416 121.646 121.223 0.010 0.000 2.265 289 L HA -0.081 4.275 4.340 0.027 0.000 0.215 289 L C 2.245 179.124 176.870 0.015 0.000 1.117 289 L CA 1.956 56.804 54.840 0.013 0.000 0.782 289 L CB -0.430 41.634 42.059 0.007 0.000 0.914 289 L HN 0.952 nan 8.230 nan 0.000 0.441 290 T N -4.433 110.128 114.554 0.011 0.000 3.105 290 T HA 0.049 4.415 4.350 0.027 0.000 0.253 290 T C 0.561 175.269 174.700 0.014 0.000 1.047 290 T CA -0.417 61.688 62.100 0.008 0.000 0.944 290 T CB 0.007 68.874 68.868 -0.000 0.000 1.016 290 T HN 0.232 nan 8.240 nan 0.000 0.544 291 E N 1.794 122.006 120.200 0.020 0.000 2.324 291 E HA 0.285 4.651 4.350 0.027 0.000 0.271 291 E C -0.791 175.833 176.600 0.039 0.000 1.028 291 E CA -0.461 55.954 56.400 0.024 0.000 0.890 291 E CB 0.796 30.509 29.700 0.022 0.000 1.004 291 E HN 0.143 nan 8.360 nan 0.000 0.431 292 V N 6.280 126.217 119.914 0.039 0.000 2.461 292 V HA 0.198 4.334 4.120 0.027 0.000 0.275 292 V C 0.053 176.186 176.094 0.065 0.000 1.047 292 V CA -0.321 62.016 62.300 0.061 0.000 0.955 292 V CB 0.754 32.607 31.823 0.049 0.000 0.988 292 V HN 0.561 nan 8.190 nan 0.000 0.471 293 I N 7.630 128.255 120.570 0.092 0.000 2.406 293 I HA 0.486 4.673 4.170 0.027 0.000 0.290 293 I C -2.286 173.877 176.117 0.077 0.000 0.999 293 I CA -1.997 59.343 61.300 0.066 0.000 1.124 293 I CB 1.903 39.931 38.000 0.047 0.000 1.289 293 I HN 0.465 nan 8.210 nan 0.000 0.441 294 P HA 0.278 nan 4.420 nan 0.000 0.275 294 P C -0.797 176.501 177.300 -0.004 0.000 1.227 294 P CA -0.425 62.700 63.100 0.041 0.000 0.781 294 P CB 0.530 32.246 31.700 0.027 0.000 0.906 295 L N 2.517 123.724 121.223 -0.026 0.000 2.319 295 L HA 0.210 4.566 4.340 0.027 0.000 0.280 295 L C 1.299 178.131 176.870 -0.062 0.000 1.099 295 L CA -0.357 54.425 54.840 -0.097 0.000 0.828 295 L CB 0.548 42.508 42.059 -0.165 0.000 1.150 295 L HN 0.496 nan 8.230 nan 0.000 0.442 296 T N -1.406 113.107 114.554 -0.067 0.000 2.813 296 T HA 0.005 4.371 4.350 0.027 0.000 0.297 296 T C 1.003 175.673 174.700 -0.051 0.000 1.036 296 T CA -0.522 61.549 62.100 -0.049 0.000 1.044 296 T CB 1.216 70.056 68.868 -0.047 0.000 0.993 296 T HN 0.690 nan 8.240 nan 0.000 0.535 297 E N 0.176 120.354 120.200 -0.037 0.000 2.160 297 E HA -0.194 4.172 4.350 0.027 0.000 0.195 297 E C 1.709 178.283 176.600 -0.043 0.000 0.991 297 E CA 1.392 57.771 56.400 -0.034 0.000 0.810 297 E CB 0.044 29.730 29.700 -0.025 0.000 0.742 297 E HN 0.758 nan 8.360 nan 0.000 0.466 298 E N -0.105 120.067 120.200 -0.047 0.000 2.170 298 E HA -0.026 4.340 4.350 0.027 0.000 0.191 298 E C 1.706 178.264 176.600 -0.069 0.000 0.981 298 E CA 0.877 57.246 56.400 -0.051 0.000 0.830 298 E CB -0.131 29.541 29.700 -0.046 0.000 0.775 298 E HN 0.280 nan 8.360 nan 0.000 0.470 299 A N 1.263 124.031 122.820 -0.087 0.000 1.902 299 A HA -0.201 4.135 4.320 0.027 0.000 0.217 299 A C 2.008 179.508 177.584 -0.140 0.000 1.181 299 A CA 1.324 53.286 52.037 -0.124 0.000 0.623 299 A CB -0.341 18.567 19.000 -0.153 0.000 0.818 299 A HN 0.052 nan 8.150 nan 0.000 0.443 300 E N -0.440 119.690 120.200 -0.118 0.000 2.058 300 E HA -0.194 4.172 4.350 0.027 0.000 0.194 300 E C 1.992 178.547 176.600 -0.075 0.000 0.997 300 E CA 1.218 57.558 56.400 -0.100 0.000 0.801 300 E CB -0.531 29.132 29.700 -0.062 0.000 0.746 300 E HN 0.485 nan 8.360 nan 0.000 0.450 301 L N 1.548 122.734 121.223 -0.062 0.000 2.012 301 L HA -0.210 4.147 4.340 0.027 0.000 0.210 301 L C 2.379 179.216 176.870 -0.054 0.000 1.073 301 L CA 2.036 56.847 54.840 -0.048 0.000 0.748 301 L CB -0.428 41.606 42.059 -0.042 0.000 0.891 301 L HN 0.136 nan 8.230 nan 0.000 0.431 302 E N -0.996 119.164 120.200 -0.068 0.000 2.058 302 E HA -0.279 4.087 4.350 0.027 0.000 0.194 302 E C 2.187 178.740 176.600 -0.079 0.000 0.997 302 E CA 1.538 57.895 56.400 -0.070 0.000 0.801 302 E CB -0.269 29.383 29.700 -0.081 0.000 0.746 302 E HN 0.379 nan 8.360 nan 0.000 0.450 303 L N 0.806 121.965 121.223 -0.106 0.000 2.042 303 L HA -0.116 4.240 4.340 0.027 0.000 0.210 303 L C 2.182 179.014 176.870 -0.064 0.000 1.076 303 L CA 2.261 57.035 54.840 -0.110 0.000 0.749 303 L CB -0.840 41.117 42.059 -0.171 0.000 0.893 303 L HN 0.171 nan 8.230 nan 0.000 0.432 304 A N -0.912 121.876 122.820 -0.052 0.000 1.902 304 A HA -0.208 4.129 4.320 0.027 0.000 0.217 304 A C 2.177 179.742 177.584 -0.031 0.000 1.181 304 A CA 1.735 53.754 52.037 -0.031 0.000 0.623 304 A CB -0.571 18.413 19.000 -0.025 0.000 0.818 304 A HN 0.612 nan 8.150 nan 0.000 0.443 305 E N -0.092 120.086 120.200 -0.036 0.000 2.072 305 E HA -0.149 4.217 4.350 0.027 0.000 0.191 305 E C 1.766 178.344 176.600 -0.037 0.000 0.985 305 E CA 1.028 57.409 56.400 -0.031 0.000 0.801 305 E CB -0.166 29.516 29.700 -0.031 0.000 0.750 305 E HN 0.555 nan 8.360 nan 0.000 0.452 306 N N 0.932 119.603 118.700 -0.048 0.000 2.106 306 N HA -0.166 4.591 4.740 0.027 0.000 0.188 306 N C 1.777 177.243 175.510 -0.072 0.000 1.029 306 N CA 0.770 53.783 53.050 -0.061 0.000 0.848 306 N CB -0.315 38.133 38.487 -0.065 0.000 1.007 306 N HN 0.102 nan 8.380 nan 0.000 0.423 307 R N 1.096 121.564 120.500 -0.053 0.000 2.133 307 R HA -0.191 4.165 4.340 0.027 0.000 0.247 307 R C 1.791 178.063 176.300 -0.046 0.000 1.151 307 R CA 1.627 57.701 56.100 -0.044 0.000 0.971 307 R CB -0.020 30.269 30.300 -0.017 0.000 0.866 307 R HN 0.124 nan 8.270 nan 0.000 0.447 308 E N 0.283 120.461 120.200 -0.036 0.000 2.072 308 E HA -0.076 4.290 4.350 0.027 0.000 0.190 308 E C 1.843 178.428 176.600 -0.025 0.000 0.982 308 E CA 1.129 57.514 56.400 -0.025 0.000 0.803 308 E CB -0.058 29.633 29.700 -0.016 0.000 0.755 308 E HN 0.397 nan 8.360 nan 0.000 0.453 309 I N 0.255 120.805 120.570 -0.033 0.000 2.286 309 I HA -0.244 3.942 4.170 0.027 0.000 0.248 309 I C 1.789 177.871 176.117 -0.057 0.000 1.115 309 I CA 0.888 62.184 61.300 -0.008 0.000 1.392 309 I CB -0.159 37.839 38.000 -0.003 0.000 1.065 309 I HN 0.151 nan 8.210 nan 0.000 0.418 310 L N 0.130 121.237 121.223 -0.193 0.000 2.552 310 L HA -0.068 4.288 4.340 0.027 0.000 0.227 310 L C 2.289 179.077 176.870 -0.137 0.000 1.146 310 L CA 0.564 55.197 54.840 -0.345 0.000 0.858 310 L CB -0.466 41.392 42.059 -0.335 0.000 0.969 310 L HN 0.159 nan 8.230 nan 0.000 0.451 311 K N 1.053 121.421 120.400 -0.054 0.000 2.103 311 K HA -0.071 4.265 4.320 0.027 0.000 0.204 311 K C 0.240 176.850 176.600 0.017 0.000 1.052 311 K CA 0.825 57.104 56.287 -0.014 0.000 0.945 311 K CB 0.167 32.663 32.500 -0.007 0.000 0.722 311 K HN 0.460 nan 8.250 nan 0.000 0.443 312 E N 2.579 122.802 120.200 0.039 0.000 2.092 312 E HA 0.233 4.599 4.350 0.027 0.000 0.271 312 E C -2.568 174.084 176.600 0.085 0.000 0.919 312 E CA -2.393 54.033 56.400 0.044 0.000 0.760 312 E CB 0.874 30.589 29.700 0.025 0.000 1.106 312 E HN -0.027 nan 8.360 nan 0.000 0.408 313 P HA -0.031 nan 4.420 nan 0.000 0.268 313 P C -0.120 176.963 177.300 -0.361 0.000 1.204 313 P CA -0.248 62.837 63.100 -0.025 0.000 0.768 313 P CB 1.069 32.747 31.700 -0.037 0.000 0.842 314 V N 1.437 120.989 119.914 -0.604 0.000 2.667 314 V HA 0.593 4.729 4.120 0.027 0.000 0.308 314 V C -0.345 175.171 176.094 -0.963 0.000 1.048 314 V CA -0.662 61.200 62.300 -0.730 0.000 0.928 314 V CB 1.802 33.226 31.823 -0.664 0.000 1.004 314 V HN 0.544 nan 8.190 nan 0.000 0.444 315 H N 1.975 120.808 119.070 -0.395 0.000 2.710 315 H HA 0.758 5.331 4.556 0.027 0.000 0.361 315 H C 0.162 175.129 175.328 -0.601 0.000 1.175 315 H CA -0.011 55.754 56.048 -0.472 0.000 1.206 315 H CB 2.314 31.887 29.762 -0.315 0.000 1.750 315 H HN 1.102 nan 8.280 nan 0.000 0.553 316 G N 0.394 108.712 108.800 -0.803 0.000 2.388 316 G HA2 0.433 4.409 3.960 0.027 0.000 0.330 316 G HA3 0.433 4.409 3.960 0.027 0.000 0.330 316 G C -0.571 174.084 174.900 -0.407 0.000 1.142 316 G CA -0.353 44.241 45.100 -0.843 0.000 0.908 316 G HN 0.400 nan 8.290 nan 0.000 0.473 317 V N 1.647 121.511 119.914 -0.083 0.000 2.997 317 V HA 0.591 4.727 4.120 0.027 0.000 0.311 317 V C -0.530 175.642 176.094 0.131 0.000 1.066 317 V CA -0.714 61.569 62.300 -0.028 0.000 1.039 317 V CB 1.214 33.055 31.823 0.029 0.000 1.081 317 V HN 0.584 nan 8.190 nan 0.000 0.467 318 Y N 1.953 122.421 120.300 0.279 0.000 2.408 318 Y HA 0.333 4.899 4.550 0.027 0.000 0.324 318 Y C -0.011 176.056 175.900 0.277 0.000 1.302 318 Y CA -0.658 57.615 58.100 0.290 0.000 1.384 318 Y CB 0.461 39.047 38.460 0.210 0.000 1.367 318 Y HN 0.615 nan 8.280 nan 0.000 0.525 319 Y N 1.575 122.095 120.300 0.367 0.000 2.442 319 Y HA 0.103 4.668 4.550 0.026 0.000 0.330 319 Y C -0.208 175.767 175.900 0.125 0.000 1.129 319 Y CA -0.276 57.949 58.100 0.208 0.000 1.365 319 Y CB 0.462 39.100 38.460 0.296 0.000 1.233 319 Y HN 0.507 nan 8.280 nan 0.000 0.529 320 D N 9.186 129.407 120.400 -0.298 0.000 2.462 320 D HA 0.206 4.862 4.640 0.027 0.000 0.249 320 D C -1.930 173.942 176.300 -0.715 0.000 1.117 320 D CA -2.547 51.234 54.000 -0.365 0.000 0.900 320 D CB 1.352 42.065 40.800 -0.145 0.000 1.039 320 D HN 0.360 nan 8.370 nan 0.000 0.516 321 P HA -0.146 nan 4.420 nan 0.000 0.229 321 P C 0.881 177.998 177.300 -0.306 0.000 1.150 321 P CA 0.655 63.294 63.100 -0.769 0.000 0.765 321 P CB 0.187 31.633 31.700 -0.424 0.000 0.783 322 S N -2.025 113.528 115.700 -0.245 0.000 2.478 322 S HA 0.079 4.565 4.470 0.027 0.000 0.222 322 S C 0.949 175.485 174.600 -0.106 0.000 1.008 322 S CA -0.015 58.107 58.200 -0.130 0.000 0.928 322 S CB -0.280 62.860 63.200 -0.099 0.000 0.781 322 S HN 0.144 nan 8.310 nan 0.000 0.518 323 K N 1.366 121.685 120.400 -0.134 0.000 2.166 323 K HA 0.421 4.757 4.320 0.027 0.000 0.245 323 K C -1.071 175.482 176.600 -0.079 0.000 0.967 323 K CA -0.842 55.391 56.287 -0.089 0.000 0.863 323 K CB 0.666 33.121 32.500 -0.074 0.000 1.107 323 K HN 0.099 nan 8.250 nan 0.000 0.436 324 D N 1.282 121.639 120.400 -0.071 0.000 2.357 324 D HA 0.151 4.807 4.640 0.027 0.000 0.242 324 D C -0.177 176.029 176.300 -0.156 0.000 1.153 324 D CA 0.021 53.966 54.000 -0.092 0.000 0.918 324 D CB 0.871 41.616 40.800 -0.092 0.000 1.181 324 D HN 0.176 nan 8.370 nan 0.000 0.435 325 L N 2.374 123.461 121.223 -0.227 0.000 2.264 325 L HA 0.292 4.648 4.340 0.027 0.000 0.289 325 L C -0.231 176.356 176.870 -0.472 0.000 1.044 325 L CA -0.644 53.958 54.840 -0.395 0.000 0.807 325 L CB 0.930 42.700 42.059 -0.482 0.000 1.192 325 L HN 0.097 nan 8.230 nan 0.000 0.425 326 I N 3.165 123.356 120.570 -0.631 0.000 2.404 326 I HA 0.540 4.726 4.170 0.027 0.000 0.293 326 I C 0.255 175.839 176.117 -0.890 0.000 0.992 326 I CA -0.510 60.325 61.300 -0.775 0.000 1.149 326 I CB 1.575 38.974 38.000 -1.001 0.000 1.315 326 I HN 0.530 nan 8.210 nan 0.000 0.446 327 A N 5.422 127.804 122.820 -0.730 0.000 2.331 327 A HA 0.701 5.037 4.320 0.027 0.000 0.320 327 A C -0.458 176.959 177.584 -0.279 0.000 1.138 327 A CA -0.533 51.157 52.037 -0.578 0.000 0.790 327 A CB 1.428 19.848 19.000 -0.966 0.000 1.206 327 A HN 0.776 nan 8.150 nan 0.000 0.470 328 E N 2.338 122.500 120.200 -0.064 0.000 2.234 328 E HA 0.659 5.025 4.350 0.027 0.000 0.266 328 E C -1.474 175.217 176.600 0.153 0.000 0.877 328 E CA -0.452 55.989 56.400 0.068 0.000 0.758 328 E CB 1.266 31.027 29.700 0.102 0.000 1.170 328 E HN 0.628 nan 8.360 nan 0.000 0.415 329 I N 3.014 123.679 120.570 0.158 0.000 2.603 329 I HA 0.389 4.575 4.170 0.027 0.000 0.300 329 I C -0.744 175.500 176.117 0.211 0.000 1.017 329 I CA -0.949 60.473 61.300 0.203 0.000 1.098 329 I CB 2.014 40.097 38.000 0.139 0.000 1.279 329 I HN 0.497 nan 8.210 nan 0.000 0.437 330 Q N 3.616 123.576 119.800 0.266 0.000 2.359 330 Q HA 0.389 4.745 4.340 0.027 0.000 0.274 330 Q C -0.981 175.143 176.000 0.207 0.000 1.074 330 Q CA -0.883 55.039 55.803 0.199 0.000 0.810 330 Q CB 2.678 31.476 28.738 0.100 0.000 1.342 330 Q HN 0.354 nan 8.270 nan 0.000 0.427 331 K N 1.736 122.123 120.400 -0.021 0.000 2.285 331 K HA 0.134 4.470 4.320 0.027 0.000 0.286 331 K C -0.637 175.783 176.600 -0.300 0.000 1.072 331 K CA -0.052 55.916 56.287 -0.531 0.000 0.913 331 K CB 0.714 32.762 32.500 -0.754 0.000 1.067 331 K HN 0.653 nan 8.250 nan 0.000 0.479 332 Q N 4.037 123.673 119.800 -0.274 0.000 2.824 332 Q HA 0.239 4.595 4.340 0.027 0.000 0.371 332 Q C -0.651 175.245 176.000 -0.173 0.000 1.071 332 Q CA -0.133 55.581 55.803 -0.149 0.000 1.064 332 Q CB 0.341 29.042 28.738 -0.062 0.000 1.332 332 Q HN 0.989 nan 8.270 nan 0.000 0.445 333 G N 1.427 110.099 108.800 -0.212 0.000 2.612 333 G HA2 -0.226 3.750 3.960 0.027 0.000 0.686 333 G HA3 -0.226 3.750 3.960 0.027 0.000 0.686 333 G C -1.111 173.649 174.900 -0.232 0.000 1.274 333 G CA -0.768 44.228 45.100 -0.172 0.000 0.849 333 G HN 0.490 nan 8.290 nan 0.000 0.595 334 Q N 0.379 120.085 119.800 -0.157 0.000 2.274 334 Q HA 0.411 4.767 4.340 0.027 0.000 0.280 334 Q C 1.536 177.470 176.000 -0.110 0.000 1.047 334 Q CA 1.417 57.137 55.803 -0.138 0.000 0.907 334 Q CB -0.082 28.600 28.738 -0.094 0.000 1.171 334 Q HN 2.603 nan 8.270 nan 0.000 0.381 335 G N 3.285 112.033 108.800 -0.087 0.000 2.166 335 G HA2 -0.231 3.745 3.960 0.027 0.000 0.260 335 G HA3 -0.231 3.745 3.960 0.027 0.000 0.260 335 G C -0.292 174.631 174.900 0.037 0.000 0.986 335 G CA 0.216 45.346 45.100 0.050 0.000 0.683 335 G HN 0.579 nan 8.290 nan 0.000 0.527 336 Q N -1.154 118.523 119.800 -0.205 0.000 2.321 336 Q HA 0.628 4.984 4.340 0.027 0.000 0.270 336 Q C -0.813 174.976 176.000 -0.352 0.000 1.032 336 Q CA -0.358 55.368 55.803 -0.128 0.000 0.784 336 Q CB 1.559 30.237 28.738 -0.100 0.000 1.264 336 Q HN 0.411 nan 8.270 nan 0.000 0.448 337 W N 0.683 122.064 121.300 0.135 0.000 2.962 337 W HA 0.635 5.315 4.660 0.033 0.000 0.341 337 W C -0.156 176.452 176.519 0.149 0.000 1.155 337 W CA -0.564 56.861 57.345 0.133 0.000 1.165 337 W CB 1.749 31.295 29.460 0.144 0.000 1.435 337 W HN 0.458 nan 8.180 nan 0.000 0.546 338 T N -0.616 114.157 114.554 0.364 0.000 2.909 338 T HA 0.770 5.136 4.350 0.027 0.000 0.299 338 T C -1.367 173.501 174.700 0.280 0.000 1.073 338 T CA -0.846 61.387 62.100 0.222 0.000 0.999 338 T CB 1.810 70.732 68.868 0.089 0.000 1.098 338 T HN 0.535 nan 8.240 nan 0.000 0.477 339 Y N -0.456 119.916 120.300 0.119 0.000 2.615 339 Y HA 0.858 5.423 4.550 0.024 0.000 0.341 339 Y C -1.487 174.447 175.900 0.055 0.000 1.089 339 Y CA -1.373 56.778 58.100 0.085 0.000 1.049 339 Y CB 1.606 40.119 38.460 0.088 0.000 1.296 339 Y HN 0.637 nan 8.280 nan 0.000 0.470 340 Q N 2.122 122.055 119.800 0.222 0.000 2.315 340 Q HA 0.659 5.015 4.340 0.027 0.000 0.273 340 Q C -1.553 174.539 176.000 0.153 0.000 1.053 340 Q CA -0.518 55.360 55.803 0.125 0.000 0.817 340 Q CB 3.200 31.973 28.738 0.058 0.000 1.326 340 Q HN 0.747 nan 8.270 nan 0.000 0.423 341 I N 3.478 124.120 120.570 0.119 0.000 2.389 341 I HA 0.566 4.752 4.170 0.027 0.000 0.288 341 I C -0.996 175.077 176.117 -0.073 0.000 0.999 341 I CA -1.052 60.187 61.300 -0.103 0.000 1.129 341 I CB 0.611 38.561 38.000 -0.083 0.000 1.288 341 I HN 0.664 nan 8.210 nan 0.000 0.444 342 Y N 3.394 123.580 120.300 -0.190 0.000 2.715 342 Y HA 0.558 5.122 4.550 0.024 0.000 0.331 342 Y C -0.087 175.711 175.900 -0.170 0.000 1.197 342 Y CA -0.849 57.158 58.100 -0.155 0.000 1.079 342 Y CB 1.160 39.545 38.460 -0.126 0.000 1.298 342 Y HN 0.433 nan 8.280 nan 0.000 0.477 343 Q N -0.529 119.359 119.800 0.146 0.000 2.599 343 Q HA 0.156 4.512 4.340 0.027 0.000 0.229 343 Q C -0.582 175.522 176.000 0.174 0.000 0.800 343 Q CA -0.088 55.744 55.803 0.048 0.000 0.937 343 Q CB 0.815 29.545 28.738 -0.013 0.000 1.285 343 Q HN 0.675 nan 8.270 nan 0.000 0.600 344 E N 3.353 123.651 120.200 0.163 0.000 2.259 344 E HA 0.124 4.490 4.350 0.027 0.000 0.281 344 E C -2.418 174.253 176.600 0.117 0.000 1.027 344 E CA -2.601 53.864 56.400 0.110 0.000 0.838 344 E CB 0.818 30.550 29.700 0.053 0.000 1.066 344 E HN -0.064 nan 8.360 nan 0.000 0.401 345 P HA -0.126 nan 4.420 nan 0.000 0.251 345 P C -0.542 176.765 177.300 0.012 0.000 1.154 345 P CA 0.593 63.703 63.100 0.016 0.000 0.805 345 P CB -0.135 31.608 31.700 0.072 0.000 0.759 346 F N 0.052 119.534 119.950 -0.781 0.000 2.699 346 F HA -0.201 4.339 4.527 0.021 0.000 0.343 346 F C 0.873 176.496 175.800 -0.295 0.000 0.633 346 F CA 0.991 58.665 58.000 -0.543 0.000 1.365 346 F CB -1.696 37.107 39.000 -0.328 0.000 1.795 346 F HN 0.327 nan 8.300 nan 0.000 0.304 347 K N 1.686 122.036 120.400 -0.084 0.000 2.354 347 K HA 0.257 4.593 4.320 0.027 0.000 0.257 347 K C 0.024 176.637 176.600 0.021 0.000 1.062 347 K CA -0.470 55.806 56.287 -0.018 0.000 0.971 347 K CB 0.301 32.807 32.500 0.010 0.000 1.305 347 K HN -0.031 nan 8.250 nan 0.000 0.449 348 N N 3.029 121.723 118.700 -0.010 0.000 2.492 348 N HA -0.002 4.755 4.740 0.027 0.000 0.262 348 N C 0.876 176.446 175.510 0.100 0.000 1.202 348 N CA 0.042 53.122 53.050 0.050 0.000 0.926 348 N CB 0.928 39.405 38.487 -0.016 0.000 1.078 348 N HN 0.380 nan 8.380 nan 0.000 0.454 349 L N 1.502 122.831 121.223 0.177 0.000 2.221 349 L HA 0.116 4.472 4.340 0.027 0.000 0.202 349 L C 0.556 177.718 176.870 0.485 0.000 1.074 349 L CA 1.251 56.287 54.840 0.327 0.000 0.795 349 L CB -0.165 42.035 42.059 0.234 0.000 0.960 349 L HN 0.699 nan 8.230 nan 0.000 0.458 350 K N -2.627 117.973 120.400 0.332 0.000 2.642 350 K HA 0.593 4.929 4.320 0.027 0.000 0.290 350 K C -0.712 175.980 176.600 0.153 0.000 1.006 350 K CA -0.470 56.021 56.287 0.341 0.000 0.869 350 K CB 1.243 33.968 32.500 0.376 0.000 1.499 350 K HN -0.123 nan 8.250 nan 0.000 0.403 351 T N -2.210 112.361 114.554 0.028 0.000 2.724 351 T HA 0.954 5.320 4.350 0.027 0.000 0.274 351 T C 0.082 174.490 174.700 -0.487 0.000 0.984 351 T CA -0.542 61.434 62.100 -0.207 0.000 1.024 351 T CB 1.575 70.343 68.868 -0.167 0.000 1.320 351 T HN 1.394 nan 8.240 nan 0.000 0.555 352 G N 0.009 108.307 108.800 -0.836 0.000 2.325 352 G HA2 0.512 4.488 3.960 0.027 0.000 0.297 352 G HA3 0.512 4.488 3.960 0.027 0.000 0.297 352 G C -2.156 172.402 174.900 -0.570 0.000 1.448 352 G CA -0.844 43.799 45.100 -0.762 0.000 0.838 352 G HN 0.968 nan 8.290 nan 0.000 0.579 353 K N -1.176 119.185 120.400 -0.065 0.000 2.435 353 K HA 0.760 5.096 4.320 0.027 0.000 0.251 353 K C -1.929 174.885 176.600 0.357 0.000 0.954 353 K CA -1.174 55.220 56.287 0.179 0.000 0.820 353 K CB 2.955 35.523 32.500 0.114 0.000 1.292 353 K HN 0.630 nan 8.250 nan 0.000 0.436 354 Y N 0.729 121.201 120.300 0.288 0.000 2.338 354 Y HA 0.542 5.108 4.550 0.026 0.000 0.333 354 Y C -0.556 175.507 175.900 0.271 0.000 0.968 354 Y CA -0.473 57.775 58.100 0.246 0.000 1.123 354 Y CB 1.990 40.570 38.460 0.199 0.000 1.165 354 Y HN 0.873 nan 8.280 nan 0.000 0.452 355 A N 5.666 128.471 122.820 -0.025 0.000 2.508 355 A HA 0.252 4.588 4.320 0.027 0.000 0.250 355 A C 0.695 178.212 177.584 -0.112 0.000 1.208 355 A CA -0.465 51.599 52.037 0.045 0.000 0.960 355 A CB 0.029 19.047 19.000 0.029 0.000 1.099 355 A HN 0.686 nan 8.150 nan 0.000 0.542 356 R N 0.679 120.876 120.500 -0.504 0.000 2.538 356 R HA 0.227 4.583 4.340 0.027 0.000 0.282 356 R C -0.364 175.866 176.300 -0.117 0.000 1.009 356 R CA 0.442 56.300 56.100 -0.402 0.000 1.063 356 R CB 0.114 30.030 30.300 -0.639 0.000 0.945 356 R HN 0.442 nan 8.270 nan 0.000 0.414 357 M N 5.340 124.927 119.600 -0.020 0.000 2.181 357 M HA 0.317 4.813 4.480 0.027 0.000 0.323 357 M C -0.934 175.390 176.300 0.041 0.000 1.004 357 M CA -0.587 54.745 55.300 0.054 0.000 0.941 357 M CB 1.240 33.867 32.600 0.044 0.000 1.579 357 M HN 0.534 nan 8.290 nan 0.000 0.427 358 R N 3.770 124.313 120.500 0.071 0.000 2.215 358 R HA 0.674 5.030 4.340 0.027 0.000 0.337 358 R C -0.047 176.293 176.300 0.067 0.000 1.010 358 R CA -0.292 55.849 56.100 0.069 0.000 0.871 358 R CB 0.951 31.307 30.300 0.093 0.000 1.134 358 R HN 0.990 nan 8.270 nan 0.000 0.477 359 G N 1.091 109.915 108.800 0.040 0.000 2.663 359 G HA2 -0.105 3.871 3.960 0.027 0.000 0.686 359 G HA3 -0.105 3.871 3.960 0.027 0.000 0.686 359 G C 0.350 175.203 174.900 -0.078 0.000 1.246 359 G CA -0.438 44.672 45.100 0.016 0.000 0.795 359 G HN 0.537 nan 8.290 nan 0.000 0.627 360 A N 0.511 123.186 122.820 -0.241 0.000 2.014 360 A HA 0.306 4.642 4.320 0.027 0.000 0.218 360 A C 1.047 178.333 177.584 -0.496 0.000 1.163 360 A CA 2.043 53.813 52.037 -0.444 0.000 0.652 360 A CB -0.328 18.275 19.000 -0.662 0.000 0.808 360 A HN 1.055 nan 8.150 nan 0.000 0.449 361 H N -2.077 117.039 119.070 0.076 0.000 2.679 361 H HA 0.693 5.265 4.556 0.026 0.000 0.367 361 H C -0.615 174.752 175.328 0.065 0.000 1.162 361 H CA 0.166 56.251 56.048 0.062 0.000 1.181 361 H CB 1.501 31.300 29.762 0.062 0.000 1.693 361 H HN 0.145 nan 8.280 nan 0.000 0.538 362 T N 0.826 115.469 114.554 0.148 0.000 2.686 362 T HA 0.279 4.645 4.350 0.027 0.000 0.308 362 T C -1.643 173.048 174.700 -0.013 0.000 1.667 362 T CA -0.926 61.207 62.100 0.055 0.000 0.987 362 T CB 1.347 70.242 68.868 0.044 0.000 1.652 362 T HN 0.935 nan 8.240 nan 0.000 0.496 363 N N 0.435 119.048 118.700 -0.144 0.000 2.405 363 N HA 0.489 5.245 4.740 0.027 0.000 0.285 363 N C 0.159 175.585 175.510 -0.140 0.000 1.262 363 N CA -0.707 52.237 53.050 -0.177 0.000 0.773 363 N CB 0.845 39.105 38.487 -0.378 0.000 1.490 363 N HN 0.397 nan 8.380 nan 0.000 0.486 364 D N -0.053 120.349 120.400 0.004 0.000 2.158 364 D HA -0.122 4.534 4.640 0.027 0.000 0.197 364 D C 1.619 177.899 176.300 -0.034 0.000 0.995 364 D CA 1.088 55.207 54.000 0.198 0.000 0.846 364 D CB -0.145 40.833 40.800 0.297 0.000 0.941 364 D HN 0.389 nan 8.370 nan 0.000 0.456 365 V N 0.964 120.694 119.914 -0.308 0.000 2.343 365 V HA -0.233 3.903 4.120 0.027 0.000 0.247 365 V C 2.359 178.141 176.094 -0.520 0.000 1.051 365 V CA 1.492 63.505 62.300 -0.478 0.000 1.036 365 V CB -0.345 30.962 31.823 -0.859 0.000 0.654 365 V HN 0.181 nan 8.190 nan 0.000 0.451 366 K N -0.322 119.724 120.400 -0.590 0.000 2.001 366 K HA -0.177 4.159 4.320 0.027 0.000 0.208 366 K C 2.376 178.805 176.600 -0.286 0.000 1.048 366 K CA 1.538 57.597 56.287 -0.379 0.000 0.932 366 K CB -0.254 32.057 32.500 -0.314 0.000 0.715 366 K HN 0.467 nan 8.250 nan 0.000 0.437 367 Q N 0.627 120.290 119.800 -0.228 0.000 2.077 367 Q HA -0.209 4.147 4.340 0.027 0.000 0.206 367 Q C 2.185 177.721 176.000 -0.773 0.000 0.989 367 Q CA 1.423 57.071 55.803 -0.258 0.000 0.853 367 Q CB -0.194 28.608 28.738 0.108 0.000 0.907 367 Q HN 0.165 nan 8.270 nan 0.000 0.418 368 L N 0.237 120.903 121.223 -0.928 0.000 2.083 368 L HA -0.152 4.204 4.340 0.027 0.000 0.209 368 L C 2.042 178.425 176.870 -0.811 0.000 1.083 368 L CA 1.986 56.096 54.840 -1.217 0.000 0.752 368 L CB -0.811 40.739 42.059 -0.848 0.000 0.899 368 L HN 0.090 nan 8.230 nan 0.000 0.433 369 T N -0.504 113.731 114.554 -0.531 0.000 2.821 369 T HA -0.134 4.232 4.350 0.027 0.000 0.267 369 T C 1.665 176.108 174.700 -0.429 0.000 1.046 369 T CA 1.631 63.501 62.100 -0.384 0.000 1.139 369 T CB -0.119 68.677 68.868 -0.119 0.000 0.871 369 T HN 0.490 nan 8.240 nan 0.000 0.454 370 E N 0.963 120.898 120.200 -0.441 0.000 2.152 370 E HA 0.051 4.417 4.350 0.027 0.000 0.192 370 E C 2.510 178.695 176.600 -0.691 0.000 0.983 370 E CA 0.755 56.923 56.400 -0.386 0.000 0.818 370 E CB -0.153 29.438 29.700 -0.182 0.000 0.758 370 E HN 0.440 nan 8.360 nan 0.000 0.467 371 A N 0.997 123.141 122.820 -1.127 0.000 1.877 371 A HA -0.161 4.175 4.320 0.027 0.000 0.216 371 A C 2.494 179.647 177.584 -0.717 0.000 1.186 371 A CA 1.217 52.482 52.037 -1.287 0.000 0.620 371 A CB -0.760 17.506 19.000 -1.222 0.000 0.822 371 A HN 0.125 nan 8.150 nan 0.000 0.443 372 V N -0.004 119.481 119.914 -0.714 0.000 2.392 372 V HA -0.300 3.836 4.120 0.027 0.000 0.249 372 V C 2.752 178.544 176.094 -0.505 0.000 1.059 372 V CA 2.441 64.278 62.300 -0.771 0.000 1.051 372 V CB -0.764 30.433 31.823 -1.043 0.000 0.658 372 V HN 0.720 nan 8.190 nan 0.000 0.455 373 Q N 0.704 120.273 119.800 -0.384 0.000 2.046 373 Q HA -0.171 4.185 4.340 0.027 0.000 0.200 373 Q C 2.304 178.225 176.000 -0.131 0.000 0.975 373 Q CA 1.761 57.438 55.803 -0.209 0.000 0.836 373 Q CB -0.509 28.146 28.738 -0.140 0.000 0.896 373 Q HN 0.456 nan 8.270 nan 0.000 0.428 374 K N 0.400 120.717 120.400 -0.139 0.000 2.063 374 K HA -0.139 4.197 4.320 0.027 0.000 0.208 374 K C 1.941 178.496 176.600 -0.075 0.000 1.048 374 K CA 1.581 57.845 56.287 -0.039 0.000 0.928 374 K CB -0.403 32.153 32.500 0.093 0.000 0.713 374 K HN 0.422 nan 8.250 nan 0.000 0.442 375 I N 0.582 121.055 120.570 -0.162 0.000 2.353 375 I HA -0.202 3.984 4.170 0.027 0.000 0.248 375 I C 2.122 178.237 176.117 -0.003 0.000 1.119 375 I CA 1.110 62.306 61.300 -0.174 0.000 1.417 375 I CB -0.412 37.459 38.000 -0.214 0.000 1.078 375 I HN 0.142 nan 8.210 nan 0.000 0.421 376 T N 0.296 114.886 114.554 0.061 0.000 2.708 376 T HA -0.157 4.209 4.350 0.027 0.000 0.266 376 T C 1.937 176.658 174.700 0.034 0.000 1.037 376 T CA 2.084 64.239 62.100 0.091 0.000 1.146 376 T CB -0.341 68.560 68.868 0.054 0.000 0.865 376 T HN 0.346 nan 8.240 nan 0.000 0.435 377 T N 1.680 116.237 114.554 0.006 0.000 2.684 377 T HA -0.155 4.211 4.350 0.027 0.000 0.267 377 T C 1.910 176.600 174.700 -0.018 0.000 1.036 377 T CA 1.594 63.695 62.100 0.002 0.000 1.148 377 T CB -0.337 68.534 68.868 0.004 0.000 0.863 377 T HN 0.554 nan 8.240 nan 0.000 0.436 378 E N 0.674 120.856 120.200 -0.030 0.000 2.085 378 E HA -0.151 4.215 4.350 0.027 0.000 0.194 378 E C 2.303 178.826 176.600 -0.130 0.000 0.994 378 E CA 1.364 57.719 56.400 -0.074 0.000 0.801 378 E CB -0.118 29.549 29.700 -0.056 0.000 0.743 378 E HN 0.352 nan 8.360 nan 0.000 0.453 379 S N 0.421 116.115 115.700 -0.010 0.000 2.382 379 S HA -0.089 4.397 4.470 0.027 0.000 0.228 379 S C 1.912 176.533 174.600 0.036 0.000 1.027 379 S CA 0.902 59.182 58.200 0.133 0.000 0.991 379 S CB -0.165 63.197 63.200 0.270 0.000 0.823 379 S HN 0.318 nan 8.310 nan 0.000 0.469 380 I N 0.906 121.479 120.570 0.004 0.000 2.394 380 I HA -0.115 4.071 4.170 0.027 0.000 0.251 380 I C 2.019 178.095 176.117 -0.068 0.000 1.136 380 I CA 0.810 62.108 61.300 -0.004 0.000 1.425 380 I CB -0.308 37.700 38.000 0.013 0.000 1.079 380 I HN 0.165 nan 8.210 nan 0.000 0.425 381 V N 1.035 120.876 119.914 -0.122 0.000 2.379 381 V HA -0.204 3.932 4.120 0.027 0.000 0.245 381 V C 2.167 178.093 176.094 -0.280 0.000 1.044 381 V CA 1.652 63.859 62.300 -0.153 0.000 1.036 381 V CB -0.161 31.583 31.823 -0.131 0.000 0.664 381 V HN 0.318 nan 8.190 nan 0.000 0.453 382 I N -1.837 118.421 120.570 -0.520 0.000 2.585 382 I HA -0.092 4.094 4.170 0.027 0.000 0.254 382 I C 1.972 177.506 176.117 -0.971 0.000 1.129 382 I CA 1.217 61.967 61.300 -0.917 0.000 1.455 382 I CB -0.152 36.844 38.000 -1.674 0.000 1.111 382 I HN 0.388 nan 8.210 nan 0.000 0.433 383 W N 0.291 121.418 121.300 -0.287 0.000 2.871 383 W HA 0.382 5.058 4.660 0.027 0.000 0.340 383 W C 1.450 177.849 176.519 -0.200 0.000 1.058 383 W CA 0.568 57.663 57.345 -0.417 0.000 1.633 383 W CB -0.190 28.892 29.460 -0.630 0.000 1.067 383 W HN 0.296 nan 8.180 nan 0.000 0.554 384 G N 2.420 111.234 108.800 0.023 0.000 2.148 384 G HA2 -0.307 3.669 3.960 0.027 0.000 0.254 384 G HA3 -0.307 3.669 3.960 0.027 0.000 0.254 384 G C 0.187 175.131 174.900 0.074 0.000 0.981 384 G CA 1.039 46.165 45.100 0.044 0.000 0.670 384 G HN 0.369 nan 8.290 nan 0.000 0.528 385 K N -1.511 118.946 120.400 0.094 0.000 2.578 385 K HA 0.714 5.050 4.320 0.027 0.000 0.287 385 K C -0.380 176.259 176.600 0.064 0.000 1.010 385 K CA -0.411 55.922 56.287 0.076 0.000 0.889 385 K CB 0.857 33.405 32.500 0.079 0.000 1.514 385 K HN 0.476 nan 8.250 nan 0.000 0.424 386 T N -0.490 114.084 114.554 0.034 0.000 2.875 386 T HA 0.503 4.869 4.350 0.027 0.000 0.284 386 T C -2.152 172.491 174.700 -0.096 0.000 0.995 386 T CA -1.592 60.512 62.100 0.007 0.000 1.060 386 T CB 1.053 69.953 68.868 0.053 0.000 0.967 386 T HN 0.493 nan 8.240 nan 0.000 0.476 387 P HA 0.318 nan 4.420 nan 0.000 0.276 387 P C -0.856 176.154 177.300 -0.483 0.000 1.244 387 P CA -0.788 62.033 63.100 -0.463 0.000 0.801 387 P CB 0.889 32.163 31.700 -0.710 0.000 1.006 388 K N 1.720 121.891 120.400 -0.381 0.000 2.258 388 K HA 0.334 4.670 4.320 0.027 0.000 0.284 388 K C -0.222 176.195 176.600 -0.305 0.000 1.051 388 K CA -0.243 55.915 56.287 -0.215 0.000 0.923 388 K CB 0.235 32.650 32.500 -0.142 0.000 1.046 388 K HN 0.341 nan 8.250 nan 0.000 0.474 389 F N 2.109 121.998 119.950 -0.101 0.000 2.375 389 F HA 0.229 4.771 4.527 0.024 0.000 0.333 389 F C 0.837 176.634 175.800 -0.005 0.000 1.104 389 F CA -0.417 57.528 58.000 -0.093 0.000 1.149 389 F CB 0.915 39.829 39.000 -0.143 0.000 1.190 389 F HN 0.071 nan 8.300 nan 0.000 0.533 390 K N 4.949 125.452 120.400 0.173 0.000 2.449 390 K HA 0.500 4.836 4.320 0.027 0.000 0.257 390 K C -1.104 175.586 176.600 0.149 0.000 0.989 390 K CA -0.223 56.147 56.287 0.138 0.000 0.916 390 K CB 1.380 33.921 32.500 0.068 0.000 1.136 390 K HN 0.565 nan 8.250 nan 0.000 0.439 391 L N 4.226 125.569 121.223 0.200 0.000 2.362 391 L HA 0.459 4.815 4.340 0.027 0.000 0.271 391 L C -1.762 175.217 176.870 0.183 0.000 1.002 391 L CA -2.011 52.891 54.840 0.103 0.000 0.818 391 L CB 2.375 44.328 42.059 -0.177 0.000 1.298 391 L HN 0.250 nan 8.230 nan 0.000 0.420 392 P HA 0.149 nan 4.420 nan 0.000 0.243 392 P C -0.391 177.138 177.300 0.381 0.000 1.668 392 P CA 0.415 63.639 63.100 0.207 0.000 0.898 392 P CB 0.322 32.114 31.700 0.153 0.000 1.637 393 I N -0.542 120.293 120.570 0.442 0.000 2.582 393 I HA 0.276 4.462 4.170 0.027 0.000 0.292 393 I C -0.511 175.862 176.117 0.425 0.000 1.066 393 I CA -1.103 60.383 61.300 0.311 0.000 1.053 393 I CB 2.623 40.665 38.000 0.070 0.000 1.241 393 I HN -0.185 nan 8.210 nan 0.000 0.421 394 Q N 5.856 125.690 119.800 0.057 0.000 2.299 394 Q HA 0.225 4.582 4.340 0.027 0.000 0.246 394 Q C 0.630 176.772 176.000 0.236 0.000 0.935 394 Q CA -0.712 54.973 55.803 -0.197 0.000 0.887 394 Q CB 1.483 29.910 28.738 -0.519 0.000 1.223 394 Q HN 0.528 nan 8.270 nan 0.000 0.439 395 K N 1.882 122.402 120.400 0.200 0.000 2.059 395 K HA -0.290 4.046 4.320 0.027 0.000 0.212 395 K C 1.662 178.453 176.600 0.318 0.000 1.050 395 K CA 1.845 58.292 56.287 0.266 0.000 0.927 395 K CB -0.120 32.345 32.500 -0.058 0.000 0.714 395 K HN 0.745 nan 8.250 nan 0.000 0.447 396 E N 0.495 120.790 120.200 0.159 0.000 2.058 396 E HA -0.162 4.204 4.350 0.027 0.000 0.194 396 E C 1.694 178.409 176.600 0.191 0.000 0.997 396 E CA 1.739 58.232 56.400 0.155 0.000 0.801 396 E CB 0.030 29.764 29.700 0.057 0.000 0.746 396 E HN 0.237 nan 8.360 nan 0.000 0.450 397 T N 0.260 114.909 114.554 0.158 0.000 2.684 397 T HA -0.201 4.165 4.350 0.027 0.000 0.267 397 T C 1.074 175.916 174.700 0.237 0.000 1.036 397 T CA 1.518 63.704 62.100 0.143 0.000 1.148 397 T CB -0.582 68.339 68.868 0.087 0.000 0.863 397 T HN 0.421 nan 8.240 nan 0.000 0.436 398 W N 1.849 123.243 121.300 0.156 0.000 2.322 398 W HA -0.136 4.537 4.660 0.022 0.000 0.326 398 W C 2.496 179.218 176.519 0.338 0.000 1.224 398 W CA 1.625 59.083 57.345 0.188 0.000 1.257 398 W CB -0.565 28.989 29.460 0.156 0.000 1.174 398 W HN 0.314 nan 8.180 nan 0.000 0.460 399 E N -0.991 119.618 120.200 0.681 0.000 2.208 399 E HA -0.313 4.053 4.350 0.027 0.000 0.202 399 E C 1.921 178.779 176.600 0.429 0.000 1.014 399 E CA 2.214 59.070 56.400 0.759 0.000 0.819 399 E CB -0.332 29.779 29.700 0.684 0.000 0.735 399 E HN 0.241 nan 8.360 nan 0.000 0.469 400 T N 0.167 114.867 114.554 0.244 0.000 2.698 400 T HA -0.157 4.209 4.350 0.027 0.000 0.260 400 T C 1.135 175.866 174.700 0.051 0.000 1.044 400 T CA 1.158 63.321 62.100 0.105 0.000 1.149 400 T CB -0.457 68.469 68.868 0.096 0.000 0.864 400 T HN 0.486 nan 8.240 nan 0.000 0.419 401 W N 0.657 121.889 121.300 -0.115 0.000 2.392 401 W HA -0.142 4.537 4.660 0.032 0.000 0.279 401 W C 1.924 178.322 176.519 -0.201 0.000 1.225 401 W CA 0.832 58.062 57.345 -0.192 0.000 1.233 401 W CB -0.586 28.711 29.460 -0.271 0.000 1.122 401 W HN 0.438 nan 8.180 nan 0.000 0.561 402 W N 2.648 123.676 121.300 -0.455 0.000 2.311 402 W HA -0.266 4.409 4.660 0.025 0.000 0.326 402 W C 2.316 178.592 176.519 -0.404 0.000 1.239 402 W CA 3.826 60.823 57.345 -0.581 0.000 1.258 402 W CB -1.016 28.078 29.460 -0.611 0.000 1.165 402 W HN -0.248 nan 8.180 nan 0.000 0.466 403 T N 1.378 115.568 114.554 -0.608 0.000 2.867 403 T HA -0.237 4.129 4.350 0.027 0.000 0.268 403 T C 1.431 175.878 174.700 -0.422 0.000 1.057 403 T CA 1.840 63.525 62.100 -0.692 0.000 1.136 403 T CB -0.511 67.949 68.868 -0.679 0.000 0.874 403 T HN 0.620 nan 8.240 nan 0.000 0.466 404 E N -0.241 119.724 120.200 -0.392 0.000 2.427 404 E HA -0.053 4.313 4.350 0.027 0.000 0.196 404 E C 0.208 176.570 176.600 -0.396 0.000 1.028 404 E CA 0.086 56.285 56.400 -0.336 0.000 0.864 404 E CB -0.160 29.375 29.700 -0.274 0.000 0.813 404 E HN 0.450 nan 8.360 nan 0.000 0.514 405 Y N 2.354 122.178 120.300 -0.794 0.000 2.313 405 Y HA 0.054 4.622 4.550 0.030 0.000 0.332 405 Y C 1.037 176.643 175.900 -0.489 0.000 1.071 405 Y CA -2.187 55.395 58.100 -0.863 0.000 1.169 405 Y CB 0.560 38.275 38.460 -1.241 0.000 1.192 405 Y HN 0.149 nan 8.280 nan 0.000 0.487 406 W N 3.020 123.973 121.300 -0.579 0.000 2.374 406 W HA -0.079 4.599 4.660 0.029 0.000 0.288 406 W C -0.071 176.193 176.519 -0.426 0.000 1.218 406 W CA 0.328 57.405 57.345 -0.447 0.000 1.245 406 W CB -0.494 28.730 29.460 -0.393 0.000 1.126 406 W HN 0.521 nan 8.180 nan 0.000 0.545 407 Q N 1.589 120.643 119.800 -1.243 0.000 2.293 407 Q HA 0.480 4.836 4.340 0.027 0.000 0.251 407 Q C -0.071 175.760 176.000 -0.282 0.000 0.930 407 Q CA -0.261 55.090 55.803 -0.754 0.000 0.893 407 Q CB 1.447 29.364 28.738 -1.369 0.000 1.215 407 Q HN 0.083 nan 8.270 nan 0.000 0.425 408 A N 2.740 125.522 122.820 -0.064 0.000 2.322 408 A HA 0.606 4.942 4.320 0.027 0.000 0.269 408 A C -0.161 177.480 177.584 0.095 0.000 1.094 408 A CA 0.044 52.114 52.037 0.054 0.000 0.807 408 A CB 1.430 20.477 19.000 0.078 0.000 1.047 408 A HN 0.728 nan 8.150 nan 0.000 0.487 409 T N 0.472 115.133 114.554 0.178 0.000 2.749 409 T HA 0.531 4.897 4.350 0.027 0.000 0.310 409 T C -2.213 172.719 174.700 0.388 0.000 1.496 409 T CA -0.390 61.846 62.100 0.226 0.000 1.006 409 T CB 0.900 69.884 68.868 0.195 0.000 1.457 409 T HN 0.962 nan 8.240 nan 0.000 0.497 410 W N 4.178 125.532 121.300 0.089 0.000 3.274 410 W HA 0.660 5.338 4.660 0.030 0.000 0.327 410 W C -2.382 174.112 176.519 -0.041 0.000 1.172 410 W CA -1.050 56.326 57.345 0.051 0.000 1.217 410 W CB 1.235 30.701 29.460 0.011 0.000 1.376 410 W HN 0.606 nan 8.180 nan 0.000 0.507 411 I N 8.001 127.950 120.570 -1.034 0.000 2.410 411 I HA 0.222 4.408 4.170 0.027 0.000 0.286 411 I C -1.463 173.708 176.117 -1.577 0.000 1.009 411 I CA -2.066 58.510 61.300 -1.207 0.000 1.111 411 I CB 2.067 39.289 38.000 -1.297 0.000 1.262 411 I HN 0.130 nan 8.210 nan 0.000 0.443 412 P HA -0.061 nan 4.420 nan 0.000 0.287 412 P C -0.181 176.940 177.300 -0.297 0.000 1.282 412 P CA -0.114 62.633 63.100 -0.587 0.000 0.804 412 P CB 0.415 32.011 31.700 -0.174 0.000 1.323 413 E N 0.057 120.214 120.200 -0.072 0.000 2.480 413 E HA 0.030 4.396 4.350 0.027 0.000 0.258 413 E C -0.584 176.080 176.600 0.105 0.000 0.984 413 E CA 0.549 56.934 56.400 -0.024 0.000 0.930 413 E CB 0.048 29.741 29.700 -0.012 0.000 0.936 413 E HN 0.368 nan 8.360 nan 0.000 0.466 414 W N 3.389 124.580 121.300 -0.181 0.000 3.573 414 W HA 0.351 5.024 4.660 0.021 0.000 0.306 414 W C -1.470 174.984 176.519 -0.109 0.000 1.227 414 W CA -0.909 56.352 57.345 -0.140 0.000 1.212 414 W CB 0.243 29.547 29.460 -0.260 0.000 1.331 414 W HN 0.503 nan 8.180 nan 0.000 0.524 415 E N 2.941 123.191 120.200 0.083 0.000 2.212 415 E HA 0.536 4.902 4.350 0.027 0.000 0.268 415 E C -1.389 175.345 176.600 0.223 0.000 0.902 415 E CA -0.839 55.527 56.400 -0.057 0.000 0.779 415 E CB 2.603 32.285 29.700 -0.031 0.000 1.172 415 E HN 0.233 nan 8.360 nan 0.000 0.409 416 F N 3.187 123.141 119.950 0.006 0.000 2.506 416 F HA 0.320 4.854 4.527 0.012 0.000 0.351 416 F C -0.759 175.116 175.800 0.126 0.000 1.136 416 F CA -0.323 57.787 58.000 0.183 0.000 1.298 416 F CB 1.273 40.335 39.000 0.104 0.000 1.145 416 F HN 0.316 nan 8.300 nan 0.000 0.593 417 V N 7.097 126.532 119.914 -0.799 0.000 2.488 417 V HA 0.250 4.386 4.120 0.027 0.000 0.293 417 V C -0.678 174.769 176.094 -1.077 0.000 1.027 417 V CA -0.854 61.030 62.300 -0.692 0.000 0.862 417 V CB 1.176 32.867 31.823 -0.220 0.000 1.008 417 V HN 0.846 nan 8.190 nan 0.000 0.428 418 N N 4.640 122.790 118.700 -0.916 0.000 2.819 418 N HA 0.159 4.915 4.740 0.027 0.000 0.284 418 N C -0.550 174.854 175.510 -0.177 0.000 1.196 418 N CA 0.192 52.961 53.050 -0.469 0.000 1.114 418 N CB 0.153 38.574 38.487 -0.110 0.000 1.437 418 N HN 0.738 nan 8.380 nan 0.000 0.518 419 T N 3.112 117.583 114.554 -0.139 0.000 3.008 419 T HA 0.326 4.692 4.350 0.027 0.000 0.328 419 T C -2.562 172.142 174.700 0.007 0.000 1.020 419 T CA -1.018 61.057 62.100 -0.041 0.000 1.043 419 T CB 1.999 70.849 68.868 -0.031 0.000 1.010 419 T HN 0.226 nan 8.240 nan 0.000 0.466 420 P HA 0.209 nan 4.420 nan 0.000 0.268 420 P C -2.229 175.087 177.300 0.027 0.000 1.208 420 P CA -0.969 62.154 63.100 0.038 0.000 0.777 420 P CB -0.097 31.624 31.700 0.035 0.000 0.875 421 P HA 0.205 nan 4.420 nan 0.000 0.286 421 P C -0.753 176.587 177.300 0.065 0.000 1.269 421 P CA -0.059 63.064 63.100 0.038 0.000 0.787 421 P CB 0.745 32.460 31.700 0.025 0.000 0.920 422 L N 2.795 124.069 121.223 0.085 0.000 2.417 422 L HA 0.294 4.650 4.340 0.027 0.000 0.268 422 L C 0.996 177.922 176.870 0.094 0.000 1.158 422 L CA -1.066 53.858 54.840 0.139 0.000 0.819 422 L CB 0.927 43.100 42.059 0.190 0.000 1.112 422 L HN 0.256 nan 8.230 nan 0.000 0.458 423 V N 0.762 120.757 119.914 0.134 0.000 2.509 423 V HA 0.650 4.786 4.120 0.027 0.000 0.284 423 V C -0.257 175.845 176.094 0.014 0.000 1.047 423 V CA -0.486 61.878 62.300 0.107 0.000 0.952 423 V CB 1.111 33.054 31.823 0.199 0.000 0.988 423 V HN 0.975 nan 8.190 nan 0.000 0.469 424 K N 3.971 124.321 120.400 -0.083 0.000 2.507 424 K HA 0.720 5.056 4.320 0.027 0.000 0.284 424 K C -1.654 174.816 176.600 -0.217 0.000 1.038 424 K CA -1.169 55.019 56.287 -0.166 0.000 0.903 424 K CB 1.807 34.150 32.500 -0.263 0.000 1.531 424 K HN 0.561 nan 8.250 nan 0.000 0.430 425 L N 1.489 122.592 121.223 -0.201 0.000 2.275 425 L HA 0.343 4.699 4.340 0.027 0.000 0.288 425 L C -0.067 176.704 176.870 -0.165 0.000 1.046 425 L CA -0.658 54.094 54.840 -0.147 0.000 0.805 425 L CB 0.674 42.668 42.059 -0.107 0.000 1.193 425 L HN 0.675 nan 8.230 nan 0.000 0.426 426 W N 2.783 124.053 121.300 -0.051 0.000 2.800 426 W HA 0.014 4.687 4.660 0.021 0.000 0.249 426 W C 0.097 176.747 176.519 0.218 0.000 1.294 426 W CA 0.037 57.440 57.345 0.096 0.000 1.402 426 W CB -0.168 29.400 29.460 0.180 0.000 1.126 426 W HN 0.496 nan 8.180 nan 0.000 0.652 427 Y N -3.149 117.270 120.300 0.199 0.000 2.741 427 Y HA 0.595 5.160 4.550 0.024 0.000 0.339 427 Y C -1.179 174.789 175.900 0.113 0.000 1.226 427 Y CA -2.300 55.881 58.100 0.135 0.000 1.072 427 Y CB 0.428 38.968 38.460 0.134 0.000 1.331 427 Y HN -0.155 nan 8.280 nan 0.000 0.453 428 Q N 1.643 121.566 119.800 0.206 0.000 2.320 428 Q HA 0.563 4.919 4.340 0.027 0.000 0.272 428 Q C -1.728 174.388 176.000 0.193 0.000 1.023 428 Q CA -0.914 54.958 55.803 0.116 0.000 0.855 428 Q CB 3.324 32.103 28.738 0.067 0.000 1.367 428 Q HN 0.723 nan 8.270 nan 0.000 0.406 429 L N 2.183 123.507 121.223 0.167 0.000 2.349 429 L HA 0.231 4.587 4.340 0.027 0.000 0.275 429 L C 0.609 177.560 176.870 0.136 0.000 1.115 429 L CA -0.588 54.340 54.840 0.146 0.000 0.820 429 L CB 0.333 42.446 42.059 0.089 0.000 1.135 429 L HN 0.437 nan 8.230 nan 0.000 0.445 430 E N 2.095 122.406 120.200 0.184 0.000 2.438 430 E HA -0.053 4.313 4.350 0.027 0.000 0.261 430 E C 0.316 177.085 176.600 0.280 0.000 1.103 430 E CA 0.159 56.689 56.400 0.217 0.000 0.959 430 E CB 0.699 30.549 29.700 0.250 0.000 0.958 430 E HN 0.339 nan 8.360 nan 0.000 0.447 431 K N 0.371 120.898 120.400 0.210 0.000 2.379 431 K HA 0.012 4.348 4.320 0.027 0.000 0.194 431 K C 0.061 176.840 176.600 0.297 0.000 1.031 431 K CA 0.336 56.750 56.287 0.211 0.000 1.037 431 K CB 0.382 32.943 32.500 0.100 0.000 0.824 431 K HN 0.494 nan 8.250 nan 0.000 0.516 432 E N -0.339 119.959 120.200 0.165 0.000 2.356 432 E HA 0.331 4.697 4.350 0.027 0.000 0.275 432 E C -2.859 173.358 176.600 -0.638 0.000 0.904 432 E CA -2.586 53.708 56.400 -0.176 0.000 0.757 432 E CB 1.747 31.389 29.700 -0.097 0.000 1.232 432 E HN -0.261 nan 8.360 nan 0.000 0.442 433 P HA -0.010 nan 4.420 nan 0.000 0.266 433 P C -0.383 176.705 177.300 -0.353 0.000 1.193 433 P CA 0.223 62.756 63.100 -0.946 0.000 0.770 433 P CB 0.646 31.959 31.700 -0.644 0.000 0.836 434 I N 1.471 121.933 120.570 -0.181 0.000 2.396 434 I HA 0.193 4.379 4.170 0.027 0.000 0.292 434 I C 0.481 176.572 176.117 -0.044 0.000 0.999 434 I CA -1.028 60.231 61.300 -0.068 0.000 1.310 434 I CB 1.246 39.245 38.000 -0.001 0.000 1.404 434 I HN 0.036 nan 8.210 nan 0.000 0.496 435 V N 5.269 125.164 119.914 -0.031 0.000 2.498 435 V HA 0.432 4.568 4.120 0.027 0.000 0.279 435 V C 1.115 177.209 176.094 0.000 0.000 1.048 435 V CA 0.447 62.737 62.300 -0.017 0.000 0.967 435 V CB 0.577 32.390 31.823 -0.018 0.000 0.988 435 V HN 1.130 nan 8.190 nan 0.000 0.473 436 G N 3.896 112.699 108.800 0.007 0.000 2.184 436 G HA2 -0.145 3.832 3.960 0.027 0.000 0.264 436 G HA3 -0.145 3.832 3.960 0.027 0.000 0.264 436 G C 0.353 175.269 174.900 0.027 0.000 0.975 436 G CA 0.141 45.250 45.100 0.014 0.000 0.642 436 G HN 1.505 nan 8.290 nan 0.000 0.536 437 A N 0.298 123.138 122.820 0.033 0.000 2.260 437 A HA 0.693 5.029 4.320 0.027 0.000 0.308 437 A C 0.435 178.067 177.584 0.080 0.000 1.254 437 A CA 0.432 52.504 52.037 0.059 0.000 0.874 437 A CB 0.541 19.575 19.000 0.057 0.000 1.153 437 A HN 0.625 nan 8.150 nan 0.000 0.527 438 E N 1.500 121.763 120.200 0.106 0.000 2.458 438 E HA 0.119 4.485 4.350 0.027 0.000 0.264 438 E C -0.615 176.080 176.600 0.159 0.000 1.097 438 E CA 0.578 57.034 56.400 0.095 0.000 0.973 438 E CB 0.406 30.155 29.700 0.082 0.000 0.963 438 E HN 0.536 nan 8.360 nan 0.000 0.451 439 T N 3.778 118.381 114.554 0.082 0.000 2.815 439 T HA 0.345 4.711 4.350 0.027 0.000 0.289 439 T C -1.106 173.681 174.700 0.145 0.000 1.000 439 T CA -0.454 61.749 62.100 0.173 0.000 0.958 439 T CB 0.061 69.049 68.868 0.201 0.000 0.944 439 T HN 0.220 nan 8.240 nan 0.000 0.442 440 F N 2.640 122.619 119.950 0.048 0.000 2.405 440 F HA 0.435 4.979 4.527 0.028 0.000 0.355 440 F C -0.180 175.664 175.800 0.073 0.000 1.121 440 F CA -1.218 56.814 58.000 0.053 0.000 1.112 440 F CB 0.723 39.621 39.000 -0.170 0.000 1.126 440 F HN 0.494 nan 8.300 nan 0.000 0.481 441 Y N 3.350 123.756 120.300 0.177 0.000 2.595 441 Y HA 0.434 5.000 4.550 0.027 0.000 0.336 441 Y C 0.170 176.178 175.900 0.181 0.000 0.996 441 Y CA -1.242 56.938 58.100 0.134 0.000 1.260 441 Y CB 0.769 39.273 38.460 0.074 0.000 1.108 441 Y HN 0.402 nan 8.280 nan 0.000 0.509 442 V N 0.398 120.453 119.914 0.235 0.000 2.743 442 V HA 0.707 4.843 4.120 0.027 0.000 0.301 442 V C -0.391 175.798 176.094 0.159 0.000 1.057 442 V CA -0.263 62.175 62.300 0.230 0.000 1.006 442 V CB 2.065 33.997 31.823 0.181 0.000 1.024 442 V HN 0.612 nan 8.190 nan 0.000 0.473 456 G N -0.173 108.678 108.800 0.085 0.000 2.427 456 G HA2 0.766 4.742 3.960 0.027 0.000 0.306 456 G HA3 0.766 4.742 3.960 0.027 0.000 0.306 456 G C -1.305 173.698 174.900 0.171 0.000 1.280 456 G CA 0.396 45.528 45.100 0.054 0.000 0.837 456 G HN 1.852 nan 8.290 nan 0.000 0.482 457 Y N -2.486 117.875 120.300 0.101 0.000 2.689 457 Y HA 0.786 5.352 4.550 0.027 0.000 0.333 457 Y C -1.425 174.538 175.900 0.105 0.000 1.208 457 Y CA -1.699 56.486 58.100 0.142 0.000 1.055 457 Y CB 1.338 39.937 38.460 0.232 0.000 1.304 457 Y HN 0.765 nan 8.280 nan 0.000 0.455 458 V N 1.975 122.146 119.914 0.427 0.000 2.569 458 V HA 0.595 4.731 4.120 0.027 0.000 0.301 458 V C -0.205 176.004 176.094 0.192 0.000 1.044 458 V CA -0.142 62.282 62.300 0.207 0.000 0.874 458 V CB 1.419 33.274 31.823 0.053 0.000 1.002 458 V HN 1.117 nan 8.190 nan 0.000 0.424 459 T N 0.586 115.161 114.554 0.035 0.000 2.934 459 T HA 0.252 4.618 4.350 0.027 0.000 0.283 459 T C 1.222 175.835 174.700 -0.144 0.000 1.005 459 T CA -0.178 61.794 62.100 -0.213 0.000 1.041 459 T CB 1.326 69.818 68.868 -0.626 0.000 1.042 459 T HN 0.720 nan 8.240 nan 0.000 0.505 460 N N 2.039 120.666 118.700 -0.121 0.000 2.309 460 N HA -0.136 4.620 4.740 0.027 0.000 0.182 460 N C 1.128 176.584 175.510 -0.091 0.000 1.018 460 N CA 0.685 53.679 53.050 -0.093 0.000 0.876 460 N CB -0.314 38.159 38.487 -0.023 0.000 0.972 460 N HN 0.671 nan 8.380 nan 0.000 0.434 461 R N 0.098 120.532 120.500 -0.110 0.000 2.547 461 R HA 0.179 4.535 4.340 0.027 0.000 0.258 461 R C 0.918 177.176 176.300 -0.071 0.000 1.115 461 R CA 0.381 56.433 56.100 -0.080 0.000 1.152 461 R CB -0.202 30.052 30.300 -0.077 0.000 1.221 461 R HN 0.455 nan 8.270 nan 0.000 0.539 462 G N 1.368 110.123 108.800 -0.076 0.000 2.347 462 G HA2 -0.408 3.568 3.960 0.027 0.000 0.247 462 G HA3 -0.408 3.568 3.960 0.027 0.000 0.247 462 G C 0.440 175.313 174.900 -0.045 0.000 1.037 462 G CA 0.349 45.415 45.100 -0.058 0.000 0.622 462 G HN 0.461 nan 8.290 nan 0.000 0.521 463 R N 1.534 122.012 120.500 -0.037 0.000 2.784 463 R HA 0.487 4.843 4.340 0.027 0.000 0.266 463 R C 0.615 176.941 176.300 0.043 0.000 1.044 463 R CA 1.142 57.252 56.100 0.017 0.000 1.151 463 R CB 0.105 30.441 30.300 0.060 0.000 1.037 463 R HN 0.752 nan 8.270 nan 0.000 0.478 464 Q N 0.871 120.656 119.800 -0.025 0.000 2.874 464 Q HA 0.332 4.688 4.340 0.027 0.000 0.303 464 Q C -1.898 173.818 176.000 -0.473 0.000 0.876 464 Q CA -1.263 54.340 55.803 -0.332 0.000 0.765 464 Q CB 1.346 29.959 28.738 -0.209 0.000 1.478 464 Q HN 0.551 nan 8.270 nan 0.000 0.434 465 K N 0.633 120.616 120.400 -0.695 0.000 2.609 465 K HA 0.461 4.797 4.320 0.027 0.000 0.261 465 K C -2.227 174.180 176.600 -0.322 0.000 0.945 465 K CA -0.484 55.553 56.287 -0.416 0.000 0.898 465 K CB 2.353 34.654 32.500 -0.332 0.000 1.349 465 K HN 0.502 nan 8.250 nan 0.000 0.420 466 V N 3.770 123.591 119.914 -0.155 0.000 2.604 466 V HA 0.646 4.782 4.120 0.027 0.000 0.305 466 V C -0.371 175.701 176.094 -0.038 0.000 1.043 466 V CA -0.728 61.522 62.300 -0.083 0.000 0.888 466 V CB 1.593 33.379 31.823 -0.061 0.000 0.995 466 V HN 0.586 nan 8.190 nan 0.000 0.429 467 V N 1.028 120.938 119.914 -0.006 0.000 3.040 467 V HA 0.827 4.963 4.120 0.027 0.000 0.312 467 V C -0.317 175.789 176.094 0.019 0.000 1.115 467 V CA -0.465 61.842 62.300 0.011 0.000 0.998 467 V CB 2.186 34.027 31.823 0.030 0.000 1.042 467 V HN 0.769 nan 8.190 nan 0.000 0.433 468 T N 4.207 118.773 114.554 0.019 0.000 2.902 468 T HA 0.767 5.133 4.350 0.027 0.000 0.283 468 T C -0.474 174.243 174.700 0.028 0.000 1.009 468 T CA -0.377 61.736 62.100 0.021 0.000 1.051 468 T CB 1.216 70.093 68.868 0.014 0.000 0.999 468 T HN 0.678 nan 8.240 nan 0.000 0.474 469 L N 3.012 124.252 121.223 0.029 0.000 2.409 469 L HA 0.502 4.858 4.340 0.027 0.000 0.272 469 L C 0.340 177.226 176.870 0.026 0.000 0.980 469 L CA -0.998 53.862 54.840 0.032 0.000 0.826 469 L CB 2.140 44.224 42.059 0.042 0.000 1.268 469 L HN 0.761 nan 8.230 nan 0.000 0.407 470 T N -2.354 112.214 114.554 0.023 0.000 2.867 470 T HA 0.403 4.769 4.350 0.027 0.000 0.282 470 T C -0.313 174.398 174.700 0.019 0.000 1.000 470 T CA -0.612 61.499 62.100 0.019 0.000 1.042 470 T CB 1.454 70.332 68.868 0.016 0.000 0.973 470 T HN 0.579 nan 8.240 nan 0.000 0.465 471 D N -0.192 120.217 120.400 0.016 0.000 2.848 471 D HA -0.119 4.537 4.640 0.027 0.000 0.245 471 D C -0.296 176.015 176.300 0.018 0.000 1.122 471 D CA 1.304 55.313 54.000 0.015 0.000 0.769 471 D CB -1.369 39.439 40.800 0.014 0.000 1.025 471 D HN 0.851 nan 8.370 nan 0.000 0.423 472 T N -0.802 113.763 114.554 0.019 0.000 2.912 472 T HA 0.576 4.942 4.350 0.027 0.000 0.299 472 T C -0.385 174.326 174.700 0.018 0.000 1.052 472 T CA -0.129 61.985 62.100 0.023 0.000 0.996 472 T CB 1.934 70.821 68.868 0.032 0.000 1.070 472 T HN 0.127 nan 8.240 nan 0.000 0.465 473 T N 2.865 117.428 114.554 0.016 0.000 2.913 473 T HA 0.283 4.649 4.350 0.027 0.000 0.287 473 T C 1.569 176.270 174.700 0.002 0.000 1.008 473 T CA -0.461 61.639 62.100 0.002 0.000 1.067 473 T CB 0.596 69.457 68.868 -0.011 0.000 0.996 473 T HN 0.604 nan 8.240 nan 0.000 0.513 474 N N 1.868 120.561 118.700 -0.012 0.000 2.060 474 N HA -0.177 4.579 4.740 0.027 0.000 0.195 474 N C 1.909 177.418 175.510 -0.002 0.000 1.028 474 N CA 2.128 55.175 53.050 -0.005 0.000 0.861 474 N CB -0.247 38.231 38.487 -0.016 0.000 1.029 474 N HN 0.866 nan 8.380 nan 0.000 0.428 475 Q N 0.205 119.966 119.800 -0.064 0.000 2.472 475 Q HA 0.044 4.400 4.340 0.027 0.000 0.208 475 Q C 1.669 177.734 176.000 0.108 0.000 0.958 475 Q CA 0.837 56.593 55.803 -0.078 0.000 0.932 475 Q CB 0.059 28.448 28.738 -0.583 0.000 1.007 475 Q HN 0.232 nan 8.270 nan 0.000 0.508 476 K N 1.163 121.608 120.400 0.075 0.000 2.243 476 K HA -0.020 4.316 4.320 0.027 0.000 0.201 476 K C 1.343 178.004 176.600 0.102 0.000 1.051 476 K CA 1.387 57.738 56.287 0.107 0.000 0.970 476 K CB 0.259 32.798 32.500 0.066 0.000 0.755 476 K HN 0.273 nan 8.250 nan 0.000 0.465 477 T N 0.179 114.785 114.554 0.087 0.000 3.023 477 T HA -0.018 4.348 4.350 0.027 0.000 0.266 477 T C 1.333 176.099 174.700 0.110 0.000 1.093 477 T CA 0.770 62.923 62.100 0.088 0.000 1.129 477 T CB 0.007 68.917 68.868 0.070 0.000 0.899 477 T HN 0.332 nan 8.240 nan 0.000 0.491 478 E N 1.262 121.540 120.200 0.130 0.000 2.047 478 E HA 0.013 4.379 4.350 0.027 0.000 0.191 478 E C 2.024 178.708 176.600 0.139 0.000 0.987 478 E CA 0.830 57.319 56.400 0.149 0.000 0.799 478 E CB -0.302 29.520 29.700 0.203 0.000 0.752 478 E HN 0.433 nan 8.360 nan 0.000 0.449 479 L N 0.919 122.227 121.223 0.141 0.000 2.291 479 L HA -0.137 4.219 4.340 0.027 0.000 0.214 479 L C 2.654 179.596 176.870 0.120 0.000 1.120 479 L CA 0.444 55.340 54.840 0.093 0.000 0.799 479 L CB -0.252 41.842 42.059 0.059 0.000 0.925 479 L HN 0.139 nan 8.230 nan 0.000 0.446 480 Q N 0.541 120.423 119.800 0.136 0.000 2.020 480 Q HA -0.192 4.164 4.340 0.027 0.000 0.202 480 Q C 2.380 178.499 176.000 0.199 0.000 0.982 480 Q CA 2.102 58.015 55.803 0.183 0.000 0.838 480 Q CB -0.250 28.574 28.738 0.143 0.000 0.899 480 Q HN 0.486 nan 8.270 nan 0.000 0.423 481 A N 1.049 123.964 122.820 0.157 0.000 1.859 481 A HA -0.220 4.116 4.320 0.027 0.000 0.217 481 A C 2.249 179.907 177.584 0.123 0.000 1.198 481 A CA 1.801 53.936 52.037 0.163 0.000 0.629 481 A CB -1.036 18.059 19.000 0.158 0.000 0.830 481 A HN 0.437 nan 8.150 nan 0.000 0.446 482 I N -1.918 118.710 120.570 0.096 0.000 2.194 482 I HA -0.310 3.876 4.170 0.027 0.000 0.246 482 I C 2.491 178.626 176.117 0.031 0.000 1.093 482 I CA 1.971 63.293 61.300 0.036 0.000 1.355 482 I CB -0.407 37.614 38.000 0.034 0.000 1.046 482 I HN 0.577 nan 8.210 nan 0.000 0.413 483 Y N 1.489 121.761 120.300 -0.046 0.000 2.089 483 Y HA -0.254 4.311 4.550 0.026 0.000 0.282 483 Y C 2.373 178.232 175.900 -0.069 0.000 1.139 483 Y CA 1.449 59.512 58.100 -0.062 0.000 1.123 483 Y CB -0.716 37.726 38.460 -0.029 0.000 0.980 483 Y HN -0.003 nan 8.280 nan 0.000 0.493 484 L N -0.300 120.822 121.223 -0.167 0.000 2.034 484 L HA -0.373 3.983 4.340 0.027 0.000 0.217 484 L C 2.695 179.395 176.870 -0.283 0.000 1.077 484 L CA 1.688 56.412 54.840 -0.193 0.000 0.769 484 L CB -1.089 41.042 42.059 0.120 0.000 0.890 484 L HN 0.419 nan 8.230 nan 0.000 0.435 485 A N -0.119 122.487 122.820 -0.357 0.000 1.883 485 A HA -0.228 4.108 4.320 0.027 0.000 0.217 485 A C 2.171 179.246 177.584 -0.848 0.000 1.186 485 A CA 1.714 53.253 52.037 -0.830 0.000 0.624 485 A CB -0.801 17.775 19.000 -0.707 0.000 0.822 485 A HN 0.424 nan 8.150 nan 0.000 0.444 486 L N -0.880 120.031 121.223 -0.520 0.000 2.079 486 L HA -0.294 4.062 4.340 0.027 0.000 0.210 486 L C 2.927 179.580 176.870 -0.363 0.000 1.081 486 L CA 1.731 56.335 54.840 -0.393 0.000 0.752 486 L CB -0.626 41.302 42.059 -0.220 0.000 0.896 486 L HN 0.526 nan 8.230 nan 0.000 0.433 487 Q N -0.134 119.423 119.800 -0.405 0.000 1.990 487 Q HA -0.194 4.163 4.340 0.027 0.000 0.200 487 Q C 1.792 177.667 176.000 -0.208 0.000 0.980 487 Q CA 1.681 57.297 55.803 -0.310 0.000 0.832 487 Q CB -0.136 28.371 28.738 -0.384 0.000 0.897 487 Q HN 0.456 nan 8.270 nan 0.000 0.427 488 D N 0.788 121.069 120.400 -0.199 0.000 2.310 488 D HA -0.064 4.592 4.640 0.027 0.000 0.212 488 D C 0.795 177.077 176.300 -0.029 0.000 0.965 488 D CA 0.662 54.635 54.000 -0.044 0.000 0.879 488 D CB -0.164 40.713 40.800 0.128 0.000 0.921 488 D HN 0.167 nan 8.370 nan 0.000 0.510 489 S N -0.561 114.980 115.700 -0.265 0.000 2.645 489 S HA 0.557 5.043 4.470 0.027 0.000 0.266 489 S C 0.852 175.418 174.600 -0.058 0.000 1.258 489 S CA -0.490 57.611 58.200 -0.165 0.000 0.990 489 S CB 1.663 64.523 63.200 -0.567 0.000 0.967 489 S HN 0.119 nan 8.310 nan 0.000 0.556 490 G N -0.473 108.338 108.800 0.018 0.000 2.574 490 G HA2 0.405 4.381 3.960 0.027 0.000 0.248 490 G HA3 0.405 4.381 3.960 0.027 0.000 0.248 490 G C 0.764 175.662 174.900 -0.003 0.000 1.422 490 G CA -0.868 44.241 45.100 0.016 0.000 1.051 490 G HN 0.677 nan 8.290 nan 0.000 0.560 491 L N -0.412 120.818 121.223 0.011 0.000 2.046 491 L HA 0.027 4.383 4.340 0.027 0.000 0.208 491 L C 0.935 177.814 176.870 0.015 0.000 1.077 491 L CA 1.306 56.153 54.840 0.011 0.000 0.747 491 L CB -0.316 41.755 42.059 0.020 0.000 0.896 491 L HN 0.469 nan 8.230 nan 0.000 0.432 492 E N -0.447 119.770 120.200 0.028 0.000 2.171 492 E HA 0.495 4.861 4.350 0.027 0.000 0.271 492 E C -1.107 175.523 176.600 0.050 0.000 0.916 492 E CA -0.298 56.125 56.400 0.039 0.000 0.774 492 E CB 3.096 32.821 29.700 0.043 0.000 1.128 492 E HN -0.156 nan 8.360 nan 0.000 0.403 493 V N 3.007 122.952 119.914 0.052 0.000 2.891 493 V HA 0.291 4.427 4.120 0.027 0.000 0.304 493 V C -1.759 174.397 176.094 0.104 0.000 1.171 493 V CA -0.786 61.558 62.300 0.073 0.000 0.943 493 V CB 2.236 34.035 31.823 -0.040 0.000 1.037 493 V HN 0.648 nan 8.190 nan 0.000 0.427 494 N N 5.996 124.790 118.700 0.158 0.000 2.421 494 N HA 0.637 5.393 4.740 0.027 0.000 0.285 494 N C -0.993 174.612 175.510 0.159 0.000 1.027 494 N CA -0.150 53.014 53.050 0.189 0.000 0.918 494 N CB 2.097 40.678 38.487 0.157 0.000 1.152 494 N HN 0.634 nan 8.380 nan 0.000 0.485 495 I N 1.606 122.239 120.570 0.106 0.000 2.498 495 I HA 0.337 4.523 4.170 0.027 0.000 0.290 495 I C -0.528 175.567 176.117 -0.037 0.000 1.032 495 I CA -0.970 60.346 61.300 0.026 0.000 1.073 495 I CB 2.171 40.153 38.000 -0.030 0.000 1.251 495 I HN -0.038 nan 8.210 nan 0.000 0.426 496 V N 4.531 124.364 119.914 -0.134 0.000 2.495 496 V HA 0.631 4.767 4.120 0.027 0.000 0.298 496 V C -0.083 175.930 176.094 -0.135 0.000 1.031 496 V CA -0.310 61.857 62.300 -0.223 0.000 0.871 496 V CB 1.910 33.373 31.823 -0.599 0.000 0.988 496 V HN 0.834 nan 8.190 nan 0.000 0.432 497 T N 1.294 115.800 114.554 -0.080 0.000 2.864 497 T HA 0.402 4.768 4.350 0.027 0.000 0.299 497 T C -0.019 174.622 174.700 -0.099 0.000 1.166 497 T CA -0.033 62.052 62.100 -0.025 0.000 1.007 497 T CB 1.945 70.849 68.868 0.060 0.000 1.219 497 T HN 0.870 nan 8.240 nan 0.000 0.506 498 D N 0.322 120.681 120.400 -0.067 0.000 2.389 498 D HA 0.206 4.862 4.640 0.027 0.000 0.206 498 D C 0.707 177.170 176.300 0.272 0.000 1.055 498 D CA -0.072 53.822 54.000 -0.178 0.000 0.856 498 D CB 0.209 40.949 40.800 -0.100 0.000 0.957 498 D HN 0.293 nan 8.370 nan 0.000 0.509 499 S N 0.371 116.257 115.700 0.310 0.000 2.455 499 S HA 0.034 4.521 4.470 0.027 0.000 0.278 499 S C 1.192 176.025 174.600 0.388 0.000 1.216 499 S CA -0.509 57.898 58.200 0.345 0.000 1.055 499 S CB 0.715 64.063 63.200 0.247 0.000 0.939 499 S HN 0.321 nan 8.310 nan 0.000 0.494 500 Q N 4.848 124.812 119.800 0.273 0.000 2.137 500 Q HA -0.117 4.239 4.340 0.027 0.000 0.198 500 Q C 1.500 177.524 176.000 0.040 0.000 0.960 500 Q CA 0.950 56.729 55.803 -0.040 0.000 0.847 500 Q CB -0.530 28.088 28.738 -0.199 0.000 0.915 500 Q HN 0.873 nan 8.270 nan 0.000 0.448 501 Y N 2.566 122.875 120.300 0.016 0.000 2.014 501 Y HA -0.314 4.252 4.550 0.028 0.000 0.270 501 Y C 2.606 178.522 175.900 0.027 0.000 1.145 501 Y CA 1.929 60.043 58.100 0.023 0.000 1.106 501 Y CB -0.942 37.544 38.460 0.044 0.000 0.968 501 Y HN 0.139 nan 8.280 nan 0.000 0.484 502 A N 0.500 123.215 122.820 -0.174 0.000 1.903 502 A HA -0.271 4.065 4.320 0.027 0.000 0.219 502 A C 2.316 179.797 177.584 -0.173 0.000 1.191 502 A CA 2.135 54.014 52.037 -0.265 0.000 0.638 502 A CB -1.536 17.451 19.000 -0.023 0.000 0.823 502 A HN 0.656 nan 8.150 nan 0.000 0.451 503 L N -0.095 121.095 121.223 -0.054 0.000 1.971 503 L HA -0.140 4.216 4.340 0.027 0.000 0.215 503 L C 2.524 179.357 176.870 -0.062 0.000 1.072 503 L CA 2.687 57.505 54.840 -0.036 0.000 0.758 503 L CB -1.134 40.918 42.059 -0.012 0.000 0.889 503 L HN 0.353 nan 8.230 nan 0.000 0.433 504 G N -0.309 108.442 108.800 -0.082 0.000 2.491 504 G HA2 -0.318 3.659 3.960 0.027 0.000 0.218 504 G HA3 -0.318 3.659 3.960 0.027 0.000 0.218 504 G C 1.620 176.517 174.900 -0.005 0.000 1.180 504 G CA 1.413 46.491 45.100 -0.038 0.000 0.774 504 G HN 0.511 nan 8.290 nan 0.000 0.562 505 I N 0.618 121.108 120.570 -0.132 0.000 2.113 505 I HA -0.239 3.947 4.170 0.027 0.000 0.242 505 I C 2.746 178.824 176.117 -0.066 0.000 1.064 505 I CA 1.301 62.495 61.300 -0.176 0.000 1.320 505 I CB -0.268 37.435 38.000 -0.494 0.000 1.028 505 I HN 0.181 nan 8.210 nan 0.000 0.406 506 I N -0.128 120.402 120.570 -0.066 0.000 2.353 506 I HA -0.249 3.937 4.170 0.027 0.000 0.248 506 I C 2.538 178.720 176.117 0.108 0.000 1.119 506 I CA 1.115 62.431 61.300 0.028 0.000 1.417 506 I CB -0.450 37.545 38.000 -0.009 0.000 1.078 506 I HN 0.334 nan 8.210 nan 0.000 0.421 507 Q N 0.740 120.584 119.800 0.072 0.000 2.226 507 Q HA -0.152 4.204 4.340 0.027 0.000 0.204 507 Q C 2.269 178.371 176.000 0.171 0.000 0.975 507 Q CA 1.515 57.375 55.803 0.095 0.000 0.866 507 Q CB -0.163 28.609 28.738 0.056 0.000 0.915 507 Q HN 0.551 nan 8.270 nan 0.000 0.440 508 A N 0.501 123.460 122.820 0.232 0.000 2.209 508 A HA -0.110 4.226 4.320 0.027 0.000 0.212 508 A C 0.419 178.223 177.584 0.368 0.000 1.158 508 A CA 0.200 52.454 52.037 0.362 0.000 0.742 508 A CB -0.098 19.146 19.000 0.407 0.000 0.790 508 A HN 0.419 nan 8.150 nan 0.000 0.472 509 Q N -1.121 118.827 119.800 0.246 0.000 2.439 509 Q HA -0.136 4.220 4.340 0.027 0.000 0.325 509 Q C -2.241 173.793 176.000 0.056 0.000 1.372 509 Q CA 0.411 56.281 55.803 0.113 0.000 0.909 509 Q CB -1.668 27.033 28.738 -0.061 0.000 1.167 509 Q HN 0.631 nan 8.270 nan 0.000 0.418 510 P HA -0.041 nan 4.420 nan 0.000 0.272 510 P C -0.104 177.292 177.300 0.159 0.000 1.223 510 P CA 0.479 63.648 63.100 0.115 0.000 0.784 510 P CB 0.729 32.516 31.700 0.146 0.000 0.923 511 D N -0.780 119.664 120.400 0.072 0.000 2.474 511 D HA 0.047 4.703 4.640 0.027 0.000 0.213 511 D C 0.370 176.641 176.300 -0.048 0.000 1.120 511 D CA 0.241 54.265 54.000 0.039 0.000 0.836 511 D CB 0.172 40.990 40.800 0.031 0.000 1.019 511 D HN 0.549 nan 8.370 nan 0.000 0.507 512 Q N -1.141 118.662 119.800 0.005 0.000 2.377 512 Q HA 0.642 4.998 4.340 0.027 0.000 0.279 512 Q C -1.425 174.610 176.000 0.059 0.000 1.049 512 Q CA -0.920 54.882 55.803 -0.003 0.000 0.825 512 Q CB 2.219 30.951 28.738 -0.010 0.000 1.401 512 Q HN -0.051 nan 8.270 nan 0.000 0.404 513 S N -0.028 115.704 115.700 0.054 0.000 2.705 513 S HA 0.356 4.842 4.470 0.027 0.000 0.280 513 S C -0.261 174.378 174.600 0.066 0.000 1.174 513 S CA -0.407 57.867 58.200 0.124 0.000 0.823 513 S CB 1.828 65.139 63.200 0.186 0.000 1.162 513 S HN 0.695 nan 8.310 nan 0.000 0.487 514 E N 1.090 121.336 120.200 0.076 0.000 2.075 514 E HA 0.088 4.454 4.350 0.027 0.000 0.190 514 E C 0.904 177.527 176.600 0.037 0.000 0.969 514 E CA 0.724 57.145 56.400 0.034 0.000 0.815 514 E CB -0.529 29.180 29.700 0.015 0.000 0.776 514 E HN 0.624 nan 8.360 nan 0.000 0.457 515 S N 0.862 116.603 115.700 0.069 0.000 2.565 515 S HA 0.108 4.594 4.470 0.027 0.000 0.274 515 S C 1.028 175.626 174.600 -0.004 0.000 1.309 515 S CA -0.456 57.768 58.200 0.040 0.000 1.043 515 S CB 2.313 65.555 63.200 0.069 0.000 0.939 515 S HN 0.142 nan 8.310 nan 0.000 0.504 516 E N 2.584 122.765 120.200 -0.032 0.000 2.051 516 E HA -0.142 4.224 4.350 0.027 0.000 0.192 516 E C 1.773 178.295 176.600 -0.131 0.000 0.991 516 E CA 0.986 57.344 56.400 -0.071 0.000 0.799 516 E CB -0.194 29.466 29.700 -0.067 0.000 0.748 516 E HN 0.823 nan 8.360 nan 0.000 0.449 517 L N 0.502 121.643 121.223 -0.136 0.000 1.997 517 L HA -0.326 4.030 4.340 0.027 0.000 0.227 517 L C 2.524 179.235 176.870 -0.266 0.000 1.087 517 L CA 1.991 56.692 54.840 -0.231 0.000 0.797 517 L CB -0.567 41.417 42.059 -0.123 0.000 0.902 517 L HN 0.176 nan 8.230 nan 0.000 0.441 518 V N 0.118 119.943 119.914 -0.149 0.000 2.278 518 V HA -0.381 3.755 4.120 0.027 0.000 0.251 518 V C 2.245 178.250 176.094 -0.150 0.000 1.062 518 V CA 2.345 64.559 62.300 -0.144 0.000 1.038 518 V CB -0.897 30.868 31.823 -0.096 0.000 0.646 518 V HN 0.541 nan 8.190 nan 0.000 0.447 519 N N -0.007 118.619 118.700 -0.123 0.000 2.149 519 N HA -0.225 4.531 4.740 0.027 0.000 0.188 519 N C 1.899 177.312 175.510 -0.162 0.000 1.019 519 N CA 1.712 54.688 53.050 -0.123 0.000 0.857 519 N CB -0.223 38.204 38.487 -0.100 0.000 0.997 519 N HN 0.678 nan 8.380 nan 0.000 0.426 520 Q N 0.399 120.056 119.800 -0.239 0.000 2.167 520 Q HA 0.011 4.367 4.340 0.027 0.000 0.202 520 Q C 2.137 178.021 176.000 -0.194 0.000 0.970 520 Q CA 0.740 56.380 55.803 -0.272 0.000 0.855 520 Q CB 0.010 28.410 28.738 -0.563 0.000 0.911 520 Q HN 0.423 nan 8.270 nan 0.000 0.438 521 I N 0.833 121.247 120.570 -0.260 0.000 2.202 521 I HA -0.265 3.921 4.170 0.027 0.000 0.242 521 I C 2.259 178.298 176.117 -0.129 0.000 1.091 521 I CA 1.105 62.357 61.300 -0.079 0.000 1.368 521 I CB -0.258 37.678 38.000 -0.106 0.000 1.058 521 I HN 0.189 nan 8.210 nan 0.000 0.410 522 I N 0.511 120.979 120.570 -0.170 0.000 2.194 522 I HA -0.305 3.881 4.170 0.027 0.000 0.246 522 I C 2.508 178.497 176.117 -0.212 0.000 1.093 522 I CA 1.353 62.520 61.300 -0.222 0.000 1.355 522 I CB -0.421 37.511 38.000 -0.114 0.000 1.046 522 I HN 0.232 nan 8.210 nan 0.000 0.413 523 E N 0.597 120.717 120.200 -0.133 0.000 2.058 523 E HA -0.225 4.142 4.350 0.027 0.000 0.194 523 E C 2.219 178.778 176.600 -0.068 0.000 0.997 523 E CA 1.235 57.582 56.400 -0.089 0.000 0.801 523 E CB -0.151 29.517 29.700 -0.053 0.000 0.746 523 E HN 0.338 nan 8.360 nan 0.000 0.450 524 Q N -0.013 119.761 119.800 -0.044 0.000 2.030 524 Q HA -0.143 4.213 4.340 0.027 0.000 0.204 524 Q C 2.516 178.447 176.000 -0.116 0.000 0.986 524 Q CA 1.168 56.941 55.803 -0.051 0.000 0.843 524 Q CB -0.624 28.103 28.738 -0.019 0.000 0.904 524 Q HN 0.352 nan 8.270 nan 0.000 0.420 525 L N 0.117 121.202 121.223 -0.230 0.000 2.013 525 L HA -0.207 4.149 4.340 0.027 0.000 0.212 525 L C 2.421 179.141 176.870 -0.249 0.000 1.073 525 L CA 1.049 55.658 54.840 -0.384 0.000 0.753 525 L CB -0.527 40.976 42.059 -0.926 0.000 0.890 525 L HN 0.186 nan 8.230 nan 0.000 0.432 526 I N -0.660 119.812 120.570 -0.163 0.000 2.454 526 I HA -0.250 3.936 4.170 0.027 0.000 0.254 526 I C 2.469 178.646 176.117 0.101 0.000 1.156 526 I CA 0.879 62.244 61.300 0.107 0.000 1.433 526 I CB -0.313 37.794 38.000 0.178 0.000 1.082 526 I HN 0.238 nan 8.210 nan 0.000 0.432 527 K N 1.180 121.597 120.400 0.029 0.000 2.007 527 K HA -0.003 4.333 4.320 0.027 0.000 0.206 527 K C 0.850 177.468 176.600 0.031 0.000 1.047 527 K CA 0.761 57.067 56.287 0.032 0.000 0.937 527 K CB -0.392 32.110 32.500 0.003 0.000 0.718 527 K HN 0.191 nan 8.250 nan 0.000 0.438 528 K N 1.731 122.136 120.400 0.008 0.000 2.457 528 K HA -0.083 4.253 4.320 0.027 0.000 0.269 528 K C 1.267 177.893 176.600 0.044 0.000 0.969 528 K CA 0.389 56.684 56.287 0.014 0.000 0.921 528 K CB 0.364 32.860 32.500 -0.006 0.000 0.940 528 K HN 0.103 nan 8.250 nan 0.000 0.517 529 E N 1.188 121.412 120.200 0.042 0.000 2.127 529 E HA 0.021 4.387 4.350 0.027 0.000 0.191 529 E C -0.195 176.442 176.600 0.061 0.000 0.964 529 E CA 0.968 57.398 56.400 0.050 0.000 0.832 529 E CB 0.410 30.133 29.700 0.039 0.000 0.790 529 E HN 0.375 nan 8.360 nan 0.000 0.465 530 K N 0.468 120.903 120.400 0.058 0.000 2.581 530 K HA 0.428 4.764 4.320 0.027 0.000 0.249 530 K C -1.400 175.247 176.600 0.079 0.000 0.966 530 K CA -0.293 56.038 56.287 0.074 0.000 0.811 530 K CB 2.956 35.495 32.500 0.065 0.000 1.223 530 K HN -0.220 nan 8.250 nan 0.000 0.438 531 V N 3.155 123.131 119.914 0.103 0.000 2.638 531 V HA 0.405 4.541 4.120 0.027 0.000 0.306 531 V C -1.465 174.728 176.094 0.165 0.000 1.052 531 V CA -0.935 61.424 62.300 0.099 0.000 0.885 531 V CB 1.654 33.503 31.823 0.043 0.000 0.999 531 V HN 0.709 nan 8.190 nan 0.000 0.424 532 Y N 5.161 125.476 120.300 0.025 0.000 2.391 532 Y HA 0.789 5.355 4.550 0.026 0.000 0.341 532 Y C -1.186 174.725 175.900 0.019 0.000 0.965 532 Y CA -0.932 57.186 58.100 0.030 0.000 1.067 532 Y CB 1.864 40.339 38.460 0.026 0.000 1.199 532 Y HN 0.624 nan 8.280 nan 0.000 0.450 533 L N 5.936 126.885 121.223 -0.456 0.000 2.341 533 L HA 0.966 5.322 4.340 0.027 0.000 0.278 533 L C -1.207 175.378 176.870 -0.475 0.000 1.005 533 L CA -0.307 54.349 54.840 -0.306 0.000 0.818 533 L CB 1.403 43.368 42.059 -0.156 0.000 1.259 533 L HN 0.758 nan 8.230 nan 0.000 0.418 534 A N 3.745 126.440 122.820 -0.208 0.000 2.430 534 A HA 0.784 5.120 4.320 0.027 0.000 0.300 534 A C -2.124 175.504 177.584 0.073 0.000 1.124 534 A CA -0.567 51.425 52.037 -0.075 0.000 0.766 534 A CB 1.018 20.062 19.000 0.073 0.000 1.328 534 A HN 0.832 nan 8.150 nan 0.000 0.424 535 W N 0.738 122.000 121.300 -0.062 0.000 2.736 535 W HA 0.607 5.283 4.660 0.026 0.000 0.335 535 W C -1.316 175.197 176.519 -0.011 0.000 1.059 535 W CA -0.533 56.791 57.345 -0.036 0.000 1.226 535 W CB 1.987 31.428 29.460 -0.032 0.000 1.416 535 W HN 0.965 nan 8.180 nan 0.000 0.505 536 V N 4.174 123.414 119.914 -1.123 0.000 2.777 536 V HA 0.670 4.806 4.120 0.027 0.000 0.306 536 V C -2.485 172.742 176.094 -1.445 0.000 1.112 536 V CA -2.322 59.316 62.300 -1.104 0.000 0.917 536 V CB 1.466 33.022 31.823 -0.445 0.000 1.018 536 V HN 0.567 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 62.731 63.100 -0.614 0.000 0.800 537 P CB 0.000 31.552 31.700 -0.247 0.000 0.726